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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4d0d02d79d7d55d1036861df3feb02af73be6fdb7d297ffe6b07bb0799368f65 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 0 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 1 | null | null | null | 7 | -0.194136325 | -2.527374162 | -0.102629112 | -2.723819938 | -0.000608995 | -1.026396244 | -2.44e-16 | -0.246786279 | 5.434006342 | 255.818409 | null | C[C@H](N[*])C([*])=O |$;;;_R1;;_R2;$| | null | 12.65470054 | 11.85546189 | 2.855461886 | 6.348076211 | 5.598551336 | 1.151337741 | 0.562472269 | 0.562472269 | 0.208477982 | 0.208477982 | 0.022821773 | 0.022821773 | Alanine | null | null | null | 31.417637 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 12.37791053 | 87.06841391 | 2.666666667 | 3.5 | 3.666666667 | 0.75 | null | null | null | -0.37 | 6 | 78.05 | 1 | H-Ala-OH | (2S)-2-aminopropanoic acid | 643.154604 | 0.649648837 | 2.845982721 | 1.905482094 | 50.24825279 | null | 10.70798611 | 0.311021766 | 10.70798611 | 0.136101419 | 0.650462963 | 0.136101419 | -3.404513889 | -0.311021766 | -0.2068 | 24.5857 | 87.122 | null | null | null | Backbone | 1 | 2 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 4 | 0 | 0 | 0 | 36 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.82771902 | 8.224551337 | 7.388651025 | null | null | PEPTIDE | 5950 | H | OH | - | null | null | null | null | null | 0 | null | 17.17244771 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 12.86978459 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 17.81796057 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | A | 29.1 | null | 61.37189815 | 0.0 | 10.70798611 | -0.650462963 | 0.0 | 0.0 | -3.404513889 | -1.964236111 | -6.64400463 | 0.0 | 1.0 | null | null | CN[C@@H](C)C=O | [1, 22, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 62, 63, 64, 66, 73, 74, 76, 79, 81, 82, 83, 84, 85, 88, 89, 91, 93, 96, 100, 102, 104, 107, 109, 111, 113, 114, 116, 117, 123, 124, 133, 135, 136, 140, 144, 145, 146, 147, 151, 153, 154, 156, 158, 161, 162, 164, 167, 168, 169, 172, 177, 178, 184, 188, 189, 190... | ['1,831', '124', '18', '4', '0', '0'] | 1,977 | [52, 0, 9, 9, 41, 159, 280, 327, 418, 290, 292, 100, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.472173394 | C[C@H](N)C(=O)O |
aec0c93e6215db5b6194b92e6a63dd8837e80d568ae4dfed3a62920371cfb03d | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 1 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 2 | null | null | null | 9 | -0.194136325 | -2.527374162 | -0.102629112 | -2.723819938 | -0.000608995 | -1.026396244 | -2.44e-16 | -0.246786279 | 5.434006342 | 255.818409 | null | C[C@@H](N[*])C([*])=O |$;;;_R1;;_R2;$| | null | 12.65470054 | 11.85546189 | 2.855461886 | 6.348076211 | 5.598551336 | 1.151337741 | 0.562472269 | 0.562472269 | 0.208477982 | 0.208477982 | 0.022821773 | 0.022821773 | D-alanine | null | null | null | 31.417637 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 12.37791053 | 87.06841391 | 2.666666667 | 3.5 | 3.666666667 | 0.75 | null | null | null | -0.37 | 6 | 78.05 | 2 | H-D-Ala-OH | (2R)-2-aminopropanoic acid | 643.154604 | 0.649648837 | 2.845982721 | 1.905482094 | 50.24825279 | null | 10.70798611 | 0.311021766 | 10.70798611 | 0.136101419 | 0.650462963 | 0.136101419 | -3.404513889 | -0.311021766 | -0.2068 | 24.5857 | 87.122 | null | null | null | Backbone | 1 | 2 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 4 | 0 | 0 | 0 | 36 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.82771902 | 8.224551337 | 7.388651025 | null | null | PEPTIDE | 71080 | H | OH | - | null | null | null | null | null | 0 | null | 17.17244771 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 12.86978459 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 17.81796057 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dA | 29.1 | null | 61.37189815 | 0.0 | 10.70798611 | -0.650462963 | 0.0 | 0.0 | -3.404513889 | -1.964236111 | -6.64400463 | 0.0 | 1.0 | null | null | CN[C@H](C)C=O | [1, 22, 70, 71, 72, 83, 89, 95, 100, 107, 108, 109, 110, 111, 122, 127, 143, 147, 148, 151, 159, 180, 181, 190, 191, 200, 208, 215, 220, 226, 237, 238, 239, 240, 263, 274, 300, 301, 302, 318, 326, 332, 391, 426, 441, 502, 512, 513, 526, 536, 537, 545, 546, 555, 563, 564, 565, 566, 574, 575, 607, 613, 614, 615, 617, 619... | ['1,032', '8', '1', '2', '0', '0'] | 1,043 | [54, 0, 6, 14, 25, 54, 128, 206, 272, 191, 68, 22, 3, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.472173394 | C[C@@H](N)C(=O)O |
2e6e313f19c30a2852a6e48852b8aec7c7809ee4053bf264e6b2c5a316b4ffac | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 2 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 3 | null | null | null | 5 | -0.109570672 | -2.600023203 | -0.101956799 | -2.710671338 | -6.09e-16 | -1.052850942 | -2.09e-16 | -0.247120491 | 6.092382798 | 311.7959486 | null | C[C@H](N(C)[*])C([*])=O |$;;;;_R1;;_R2;$| | null | 15.15470054 | 14.35546189 | 3.355461886 | 7.559401077 | 6.874944538 | 1.374944538 | 0.786079067 | 0.786079067 | 0.320281381 | 0.320281381 | 0.045643546 | 0.045643546 | N-methyl-L-alanine | null | null | null | 37.98356028 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.07834412 | 101.084064 | 2.142857143 | 2.857142857 | 3.0 | 0.8 | null | null | null | -0.37 | 7 | 90.061 | 3 | Me-Ala-OH | (2S)-2-(methylamino)propanoic acid | 1817.930225 | 0.75988141 | 2.745638273 | 2.340479574 | 59.57505076 | null | 11.02465278 | 0.30163827 | 11.02465278 | 0.136310736 | 0.712962963 | 0.136310736 | -3.690972222 | -0.30163827 | 0.1354 | 29.213 | 101.149 | null | null | null | Backbone | 0 | 2 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 42 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.80354592 | 12.33682701 | 7.388651025 | null | null | PEPTIDE | 5288725 | H | OH | - | null | null | null | null | null | 0 | null | 19.8728813 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 12.86978459 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 0.0 | 21.93023624 | 0.0 | 0.0 | 0.0 | 0 | null | null | meA | 20.31 | null | 76.86543981 | 0.0 | 10.31168981 | 0.0 | 0.0 | 0.0 | -3.690972222 | -2.129861111 | -10.68962963 | 0.0 | 1.0 | null | null | C[C@@H](C=O)N(C)C | [36, 49, 50, 51, 52, 53, 55, 58, 60, 61, 63, 65, 67, 69, 70, 71, 72, 75, 76, 77, 79, 80, 81, 82, 83, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 96, 97, 98, 101, 102, 103, 104, 105, 106, 107, 108, 110, 111, 112, 113, 114, 115, 119, 120, 121, 123, 124, 126, 128, 130, 134, 135, 136, 137, 139, 140, 141, 142, 143, 144, 145, 14... | ['1,940', '528', '66', '36', '8', '2'] | 2,580 | [81, 1, 3, 17, 62, 188, 258, 307, 609, 505, 392, 144, 13, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.460873734 | CN[C@@H](C)C(=O)O |
2e33557d2bb5f74f6224d7f13ea52054d4f5a5e89883e47ce0adfbad0a9ceec3 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 3 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 4 | null | null | null | 4 | -0.109570672 | -2.600023203 | -0.101956799 | -2.710671338 | -6.09e-16 | -1.052850942 | -2.09e-16 | -0.247120491 | 6.092382798 | 311.7959486 | null | C[C@@H](N(C)[*])C([*])=O |$;;;;_R1;;_R2;$| | null | 15.15470054 | 14.35546189 | 3.355461886 | 7.559401077 | 6.874944538 | 1.374944538 | 0.786079067 | 0.786079067 | 0.320281381 | 0.320281381 | 0.045643546 | 0.045643546 | N-methyl-D-alanine | null | null | null | 37.98356028 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.07834412 | 101.084064 | 2.142857143 | 2.857142857 | 3.0 | 0.8 | null | null | null | -0.37 | 7 | 90.061 | 4 | Me-D-Ala-OH | (2R)-2-(methylamino)propanoic acid | 1817.930225 | 0.75988141 | 2.745638273 | 2.340479574 | 59.57505076 | null | 11.02465278 | 0.30163827 | 11.02465278 | 0.136310736 | 0.712962963 | 0.136310736 | -3.690972222 | -0.30163827 | 0.1354 | 29.213 | 101.149 | null | null | null | Backbone | 0 | 2 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 42 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.80354592 | 12.33682701 | 7.388651025 | null | null | PEPTIDE | 92973 | H | OH | - | null | null | null | null | null | 0 | null | 19.8728813 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 12.86978459 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 0.0 | 21.93023624 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_dA | 20.31 | null | 76.86543981 | 0.0 | 10.31168981 | 0.0 | 0.0 | 0.0 | -3.690972222 | -2.129861111 | -10.68962963 | 0.0 | 1.0 | null | null | C[C@H](C=O)N(C)C | [67, 69, 80, 81, 92, 99, 105, 106, 117, 131, 132, 136, 139, 153, 155, 168, 171, 173, 175, 176, 177, 194, 195, 218, 224, 225, 234, 235, 253, 254, 255, 271, 281, 294, 311, 312, 324, 330, 338, 339, 349, 350, 351, 352, 354, 358, 359, 364, 365, 366, 367, 370, 374, 382, 392, 410, 411, 420, 427, 428, 429, 430, 442, 443, 444, ... | ['1,467', '56', '2', '1', '0', '0'] | 1,526 | [45, 0, 0, 10, 21, 62, 128, 242, 425, 422, 130, 39, 2, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.460873734 | CN[C@H](C)C(=O)O |
201bab5f4a8ade2b4ea710e5663a0a0b7362614027e6417928983ccaf41da8df | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 4 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 5 | null | null | null | 1 | -0.011399683 | -2.739341201 | -3.91e-16 | -2.77895862 | -4.35e-16 | -1.142993333 | -4.94e-16 | -0.247181706 | 7.513452032 | 529.4042791 | null | CC(C)(C)C[C@H](N[*])C([*])=O |$;;;;;;;_R1;;_R2;$| | null | 22.65470054 | 21.85546189 | 4.855461886 | 11.34807621 | 10.59855134 | 2.151337741 | 1.437472269 | 1.437472269 | 0.514379681 | 0.514379681 | 0.25389069 | 0.25389069 | 3-tert-butyl-L-alanine | null | null | null | 56.90933661 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 23.34397898 | 143.1310142 | 2.1 | 2.8 | 3.2 | 0.875 | null | null | null | -0.37 | 10 | 126.094 | 5 | H-Ala(tBu)-OH | (2S)-2-amino-4,4-dimethylpentanoic acid | 75487.93228 | 1.091819046 | 3.71450068 | 4.503290913 | 86.94778525 | null | 11.70449972 | 0.310776248 | 11.70449972 | 0.136406147 | 1.076087963 | 0.136406147 | -4.558796296 | -0.310776248 | 1.2095 | 42.9837 | 143.23 | null | null | null | Backbone | 1 | 2 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 4 | 0 | 0 | 0 | 60 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.55567635 | 18.76374227 | 19.19061979 | 7.388651025 | null | null | PEPTIDE | 194032 | H | OH | - | null | null | null | null | null | 0 | null | 28.13851616 | 6.262212162 | 0.0 | 5.309813353 | 5.414990469 | 32.94649372 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 5.414990469 | 48.86073815 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Ala(tBu) | 29.1 | null | 126.1725189 | 0.0 | 11.70449972 | -1.076087963 | -4.483125 | 0.0 | -4.337847222 | -7.071990741 | -16.49130102 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CC(C)(C)C | [1852, 1853, 1854, 1855, 1856, 1857, 1858, 1859] | ['7', '1', '0', '0', '0', '0'] | 8 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 8, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.601567973 | CC(C)(C)C[C@H](N)C(=O)O |
62770755a9b0cb9e2dba44018d603e04aebeb432569fee60760a119543562768 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 5 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 6 | null | null | null | 1 | -2.65e-17 | -2.543022454 | -4.96e-17 | -2.749961282 | 1.61e-16 | -0.976253499 | 10.24009953 | -0.244083569 | 3.005832173 | 959.9067272 | null | [*]N[C@@H](Cc1cc2ccccc2[nH]1)C([*])=O |$_R1;;;;;;;;;;;;;;_R2;$| | null | 22.85085296 | 21.30267548 | 7.302675481 | 12.93418629 | 10.74297853 | 3.848551336 | 2.496489264 | 2.496489264 | 1.579994976 | 1.579994976 | 0.986001737 | 0.986001737 | 3-indol-2-yl-L-alanine | null | null | null | 77.74761625 | 4.794537184 | 0.0 | 4.97700327 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 19.27278683 | 202.1106131 | 2.0 | 2.866666667 | 3.666666667 | 0.25 | null | null | null | -1.61 | 15 | 188.145 | 6 | H-Ala(indol-2-yl)-OH | (2S)-2-amino-3-(1H-indol-2-yl)propanoic acid | 872335.1593 | 2.550306658 | 4.275265955 | 2.074803633 | 108.2790811 | null | 11.81541283 | 0.358332161 | 11.81541283 | 0.166204545 | 0.06459042 | 0.166204545 | -3.750797194 | -0.358332161 | 1.4973 | 60.9144 | 202.257 | null | null | null | Backbone | 2 | 3 | null | A | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 2 | 3 | 0 | 5 | 0 | 0 | 0 | 78 | null | null | null | null | 15.08135381 | 9.044812797 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 18.12725612 | 24.44688853 | 24.43734639 | 14.24244381 | null | null | PEPTIDE | 10262329 | H | OH | - | null | null | null | null | null | 2 | null | 24.06732401 | 17.16513709 | 0.0 | 10.28681662 | 0.0 | 12.39081737 | 6.9758269 | 35.90602153 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 24.2329348 | 11.16746209 | 0.0 | 22.14303067 | 30.21209354 | 2.823684157 | 10.90292493 | 0 | null | null | Ala(indol-2-yl) | 44.89 | null | 108.1309602 | 0.0 | 11.88000325 | -1.308645597 | -1.804010299 | 0.0 | -7.868361153 | -5.762819455 | -3.517126926 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1cc2ccccc2[nH]1 | [1067, 1068, 1069, 1070, 1071, 1072, 1073, 1074, 1075, 1093, 1095, 1103] | ['10', '1', '1', '0', '0', '0'] | 12 | [5, 0, 0, 0, 0, 0, 2, 2, 2, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.73783099 | N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)O |
bbe25a1665494a7285f831aa96c01ed135488980664d4671e03dde9732629ff3 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 7 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 8 | null | null | null | 2 | -9.44e-17 | -2.608259001 | -6.64e-17 | -2.734628314 | 6.21e-16 | -1.024874978 | 1.66e-15 | -0.244322203 | 3.078719519 | 1033.748774 | null | CN([*])[C@@H](Cc1cc2ccccc2[nH]1)C([*])=O |$;;_R1;;;;;;;;;;;;;_R2;$| | null | 25.35085296 | 23.80267548 | 7.802675481 | 14.14551116 | 12.01937173 | 4.072158134 | 2.720096061 | 2.720096061 | 1.691798375 | 1.691798375 | 1.03677436 | 1.03677436 | N-methyl-3-indol-2-yl-L-alanine | null | null | null | 84.31353953 | 4.794537184 | 0.0 | 4.97700327 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 21.97322042 | 216.1262631 | 1.8125 | 2.625 | 3.375 | 0.307692308 | null | null | null | -1.61 | 16 | 200.156 | 8 | Me-Ala(indol-2-yl)-OH | (2S)-3-(1H-indol-2-yl)-2-(methylamino)propanoic acid | 2492370.261 | 2.618420042 | 4.492640011 | 2.142568374 | 117.605879 | null | 12.1320795 | 0.358332027 | 12.1320795 | 0.166204546 | 0.014916383 | 0.166204546 | -4.037255527 | -0.358332027 | 1.8395 | 65.5417 | 216.284 | null | null | null | Backbone | 1 | 3 | null | A | 0 | 0 | 0 | 1 | 1 | 2 | 2 | 1 | 3 | 0 | 6 | 0 | 0 | 0 | 84 | null | null | null | null | 9.771540454 | 7.632970719 | 1.411842078 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 18.12725612 | 31.42271543 | 28.54962206 | 14.24244381 | null | null | PEPTIDE | 155188315 | H | OH | - | null | null | null | null | null | 2 | null | 26.7677576 | 17.16513709 | 0.0 | 9.876913001 | 0.0 | 12.39081737 | 13.9516538 | 35.90602153 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 36.10867143 | 11.16746209 | 0.0 | 26.25530634 | 30.21209354 | 1.411842078 | 10.90292493 | 0 | null | null | Me_Ala(indol-2-yl) | 36.1 | null | 124.5883172 | 0.0 | 11.33391671 | -0.667618575 | -2.011507464 | 0.0 | -8.49186794 | -6.144069455 | -7.607170519 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)Cc1cc2ccccc2[nH]1 | [1104] | ['1', '0', '0', '0', '0', '0'] | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.791557879 | CN[C@@H](Cc1cc2ccccc2[nH]1)C(=O)O |
5e38ae16aac2dcdb09b2c1e017ce85f65d8f36867755f81d73bfab64dea45159 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 8 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 9 | null | null | null | 6 | -6.75e-17 | -2.529860667 | 3.24e-17 | -2.750417864 | 0.935916794 | -0.976272538 | 11.1332523 | -0.244028765 | 3.47880043 | 513.0716988 | null | [*]N[C@@H](Cc1nnn[nH]1)C([*])=O |$_R1;;;;;;;;;;_R2;$| | null | 15.93072142 | 14.14431627 | 5.144316268 | 8.863931529 | 6.842978527 | 2.448551336 | 1.389964505 | 1.389964505 | 0.757568518 | 0.757568518 | 0.3769112 | 0.3769112 | 3-tetrazol-5-yl-L-alanine | null | null | null | 36.76307428 | 4.794537184 | 0.0 | 5.091706558 | 0.0 | 0 | 0 | 0 | 0 | 15.525452 | 12.41899405 | 155.0807099 | 2.454545455 | 3.363636364 | 3.909090909 | 0.6 | null | null | null | -1.3 | 11 | 146.089 | 9 | H-Ala(tetrazol-5-yl)-OH | (2S)-2-amino-3-(2H-tetrazol-5-yl)propanoic acid | 13951.0878 | 2.099553891 | 3.768156914 | 2.080787469 | 76.1368687 | null | 11.29540108 | 0.310419157 | 11.29540108 | 0.19342563 | 0.041257086 | 0.19342563 | -3.480393519 | -0.310419157 | -1.4709 | 36.7934 | 155.161 | null | null | null | Backbone | 2 | 6 | null | A | 0 | 0 | 0 | 0 | 1 | 1 | 5 | 2 | 6 | 0 | 5 | 0 | 0 | 0 | 60 | null | null | null | null | 10.10435054 | 14.86921729 | 1.411842078 | 0.0 | 0.0 | 0.0 | 0.0 | 5.091706558 | 0.0 | 5.098681808 | 0.0 | 17.40259709 | 13.22671768 | 7.388651025 | null | null | PEPTIDE | 3246533 | H | OH | - | null | null | null | null | null | 1 | null | 17.21353123 | 6.262212162 | 0.0 | 25.92697191 | 0.0 | 12.39081737 | 6.9758269 | 5.824404498 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 39.87309009 | 11.16746209 | 0.0 | 15.41971439 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Ala(5-Tet) | 83.56 | null | 65.42480111 | 0.0 | 11.29540108 | 8.435627362 | 0.0 | -0.977222222 | -3.480393519 | -5.273726852 | -3.341153628 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1nnn[nH]1 | [872, 873, 874, 8069] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 1, 0, 0, 1, 0, 2, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0.518433906 | N[C@@H](Cc1nnn[nH]1)C(=O)O |
65da96287d92c2a795811c27925dd0cecfbeb949dba16929a9059fab57d29b31 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 9 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 10 | null | null | null | 2 | -0.194102403 | -2.587555659 | -0.102628621 | -2.741095952 | -0.000608849 | -1.080645022 | -2.61e-15 | -0.248307515 | 5.936112244 | 331.3057236 | null | CC[C@H](N[*])C([*])=O |$;;;;_R1;;_R2;$| | null | 15.15470054 | 14.35546189 | 3.355461886 | 7.598076211 | 6.848551336 | 1.401337741 | 0.687472269 | 0.687472269 | 0.326879681 | 0.326879681 | 0.076288141 | 0.076288141 | 2-aminobutanoic acid | null | null | null | 37.7905619 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.11942764 | 101.084064 | 2.714285714 | 3.571428571 | 4.0 | 0.8 | null | null | null | -0.37 | 7 | 90.061 | 10 | H-Abu-OH | (2S)-2-aminobutyric acid | 2282.945363 | 0.75988141 | 3.807619893 | 2.340479574 | 59.4231359 | null | 11.02465278 | 0.310801928 | 11.02465278 | 0.136374213 | 0.776087963 | 0.136374213 | -3.699421296 | -0.310801928 | 0.1833 | 29.2027 | 101.149 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 5 | 0 | 0 | 0 | 42 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.851892117 | 13.3487518 | 10.96606845 | 7.388651025 | null | null | PEPTIDE | 80283 | H | OH | - | null | null | null | null | null | 0 | null | 19.91396482 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 19.24270949 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 26.93240258 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Abu | 29.1 | null | 76.90356481 | 0.0 | 11.02465278 | -0.776087963 | 0.0 | 0.0 | -3.690972222 | -5.829282407 | -6.965208333 | 0.0 | 1.0 | null | null | CC[C@@H](C=O)NC | [1, 22, 609, 613, 614, 616, 618, 619, 623, 624, 932, 936, 937, 938, 939, 981, 1822, 1862, 1863, 1989, 2080, 2095, 2181, 2188, 2192, 2197, 2336, 2337, 2354, 2355, 2356, 2357, 2360, 7068, 7093, 7102, 7103, 7107, 7111, 7119, 7127, 7129, 7146, 7166, 7179, 7180, 7188, 7353, 7406, 7408, 7413, 7421, 7423, 7428, 7800, 7804, 78... | ['132', '2', '0', '0', '0', '0'] | 134 | [2, 1, 1, 4, 10, 9, 24, 15, 37, 23, 4, 4, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.513799937 | CC[C@H](N)C(=O)O |
654355ce67b671f354dd2d386816d84db2cf7bedf860d16632c2957ef6caa03e | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 10 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 11 | null | null | null | 2 | -0.194102403 | -2.587555659 | -0.102628621 | -2.741095952 | -0.000608849 | -1.080645022 | -2.61e-15 | -0.248307515 | 5.936112244 | 331.3057236 | null | CC[C@@H](N[*])C([*])=O |$;;;;_R1;;_R2;$| | null | 15.15470054 | 14.35546189 | 3.355461886 | 7.598076211 | 6.848551336 | 1.401337741 | 0.687472269 | 0.687472269 | 0.326879681 | 0.326879681 | 0.076288141 | 0.076288141 | D-2-aminobutyric acid | null | null | null | 37.7905619 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.11942764 | 101.084064 | 2.714285714 | 3.571428571 | 4.0 | 0.8 | null | null | null | -0.37 | 7 | 90.061 | 11 | H-D-Abu-OH | (2R)-2-aminobutanoic acid | 2282.945363 | 0.75988141 | 3.807619893 | 2.340479574 | 59.4231359 | null | 11.02465278 | 0.310801928 | 11.02465278 | 0.136374213 | 0.776087963 | 0.136374213 | -3.699421296 | -0.310801928 | 0.1833 | 29.2027 | 101.149 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 5 | 0 | 0 | 0 | 42 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.851892117 | 13.3487518 | 10.96606845 | 7.388651025 | null | null | PEPTIDE | 439691 | H | OH | - | null | null | null | null | null | 0 | null | 19.91396482 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 19.24270949 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 26.93240258 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dAbu | 29.1 | null | 76.90356481 | 0.0 | 11.02465278 | -0.776087963 | 0.0 | 0.0 | -3.690972222 | -5.829282407 | -6.965208333 | 0.0 | 1.0 | null | null | CC[C@H](C=O)NC | [2148, 2232, 2235, 2335, 2336, 2341, 2345, 2349, 7068, 7069, 7081, 7092, 7094, 7095, 7096, 7100, 7104, 7105, 7106, 7107, 7109, 7110, 7111, 7116, 7117, 7122, 7126, 7128, 7130, 7131, 7133, 7137, 7144, 7145, 7153, 7160, 7161, 7166, 8045, 8053, 8149, 8150, 8151, 8152, 8153, 8154, 8155, 8156, 8157, 8158, 8159, 8160, 8161, 8... | ['91', '2', '0', '0', '0', '0'] | 93 | [5, 0, 1, 3, 3, 5, 24, 11, 29, 11, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.513799937 | CC[C@@H](N)C(=O)O |
f990b67f9103b1fe500f385b377bbef213f16cc4e3ce66b19fb28aeb231a8054 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 11 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 12 | null | null | null | 4 | -0.109384187 | -2.638001289 | -0.101951101 | -2.726642808 | -6.56e-16 | -1.086696699 | -6.46e-17 | -0.248684519 | 6.527378435 | 390.3552226 | null | CC[C@H](N(C)[*])C([*])=O |$;;;;;_R1;;_R2;$| | null | 17.65470054 | 16.85546189 | 3.855461886 | 8.809401077 | 8.124944538 | 1.624944538 | 0.911079067 | 0.911079067 | 0.43868308 | 0.43868308 | 0.127060764 | 0.127060764 | N-methyl-L-2-aminobutyric acid | null | null | null | 44.35648518 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.81986123 | 115.099714 | 2.25 | 3.0 | 3.375 | 0.833333333 | null | null | null | -0.37 | 8 | 102.072 | 12 | Me-Abu-OH | (2S)-2-(methylamino)butanoic acid | 6473.716285 | 0.870384194 | 3.609784221 | 2.073105009 | 68.74993387 | null | 11.34131944 | 0.301626729 | 11.34131944 | 0.13658371 | 0.838587963 | 0.13658371 | -3.977430556 | -0.301626729 | 0.5255 | 33.83 | 115.176 | null | null | null | Backbone | 0 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 9.694446915 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.851892117 | 20.3245787 | 15.07834412 | 7.388651025 | null | null | PEPTIDE | 12571757 | H | OH | - | null | null | null | null | null | 0 | null | 22.61439841 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 19.24270949 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 0.0 | 31.04467825 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_Abu | 20.31 | null | 92.72210648 | 0.0 | 10.50273148 | 0.0 | 0.0 | 0.0 | -3.977430556 | -6.210532407 | -11.12020833 | 0.0 | 1.0 | null | null | CC[C@@H](C=O)N(C)C | [1880, 1912, 1915, 1917, 1918, 1923, 2079, 2093, 2176, 2178, 2179, 2181, 2182, 2183, 2184, 2185, 2186, 2187, 2188, 2189, 2190, 2192, 2193, 2194, 2195, 2196, 2197, 2246, 2255, 2256, 2258, 2259, 2260, 2276, 2308, 2310, 2323, 2324, 2354, 8025, 8027, 8028, 8033, 8035, 8036, 8038, 8039, 8040, 8041, 8043, 8044, 8049, 8052, 8... | ['53', '14', '0', '0', '0', '0'] | 67 | [0, 1, 0, 1, 1, 3, 12, 3, 30, 12, 3, 1, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.499833309 | CC[C@H](NC)C(=O)O |
1d28319c9d10ba557117a560fc67594e86b41c1f26c01db4f80fc8b8e82d0263 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 13 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 14 | null | null | null | 3 | -0.109000227 | -2.750592309 | -0.034232858 | -2.86096406 | -2.32e-16 | -1.073433225 | -2.58e-16 | -0.244322203 | 4.099403135 | 775.1522953 | null | CN([*])[C@@H](CCN1CCOCC1)C([*])=O |$;;_R1;;;;;;;;;;;_R2;$| | null | 27.93915759 | 26.71092377 | 6.710923772 | 14.38253326 | 13.20401322 | 3.204013222 | 1.888085678 | 1.888085678 | 1.023344142 | 1.023344142 | 0.48221202 | 0.48221202 | N-methyl-L-4-morpholino-2-aminobutyric acid | null | null | null | 75.01305233 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 27.41517112 | 200.1524779 | 1.857142857 | 2.571428571 | 3.142857143 | 0.9 | null | null | null | -0.45 | 14 | 180.122 | 14 | Me-Abu(morpholino)-OH | (2S)-2-(methylamino)-4-morpholin-4-ylbutanoic acid | 1812651.965 | 1.89601469 | 6.112399029 | 3.735932971 | 113.9120436 | null | 12.10600946 | 0.37879274 | 12.10600946 | 0.136645002 | 1.013944161 | 0.136645002 | -4.66087963 | -0.37879274 | -0.1622 | 55.415 | 200.282 | null | null | null | Backbone | 0 | 4 | null | X | 0 | 1 | 1 | 0 | 0 | 0 | 4 | 0 | 4 | 0 | 7 | 0 | 1 | 1 | 82 | null | null | null | null | 9.531400138 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 9.799819462 | 0.0 | 0.0 | 0.0 | 0.0 | 20.3245787 | 38.68119884 | 25.98965574 | null | null | PEPTIDE | 146562373 | H | OH | - | null | null | null | null | null | 1 | null | 36.94657126 | 6.262212162 | 0.0 | 9.799819462 | 0.0 | 12.39081737 | 46.56020334 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 68.64012743 | 9.531400138 | 0.0 | 33.78809602 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_Abu(morpholino) | 32.78 | null | 158.0627061 | 0.0 | 9.989920792 | 0.0 | 0.0 | 0.0 | -4.558638039 | -7.3052988 | -28.77202334 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)CCN1CCOCC1 | [46, 2225, 2226, 2227] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.577258658 | CN[C@@H](CCN1CCOCC1)C(=O)O |
9e1264fc2b664d2892b631738a565cf388593c9b69f36590dde2529170e3af7c | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 14 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 15 | null | null | null | 8 | -2.09e-16 | -2.382590785 | -5.08e-17 | -2.426119041 | 0.172388225 | -0.911631779 | 10.22875349 | -0.244005903 | 3.763074311 | 538.2467502 | null | [*]Nc1ccccc1C([*])=O |$_R1;;;;;;;;;_R2;$| | null | 15.11880215 | 13.85546189 | 4.855461886 | 8.496793686 | 6.848551336 | 2.401337741 | 1.437472269 | 1.437472269 | 0.88157057 | 0.88157057 | 0.463607058 | 0.463607058 | Anthranilic acid | null | null | null | 48.65855166 | 4.794537184 | 0.0 | 5.309813353 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 12.37791053 | 135.0684139 | 1.9 | 2.7 | 3.4 | 0.125 | null | null | null | -1.31 | 10 | 126.094 | 15 | H-2Abz-OH | 2-aminobenzoic acid | 7698.954627 | 1.642164995 | 3.011779445 | 1.155696384 | 72.57546277 | null | 11.15928382 | 0.387542194 | 11.15928382 | 0.159722212 | 0.160092593 | 0.159722212 | -3.025373205 | -0.387542194 | 1.5408 | 41.3762 | 135.166 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 2 | 0 | 3 | 0 | 0 | 0 | 52 | null | null | null | null | 5.309813353 | 1.370758556 | 7.674054241 | 0.0 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 12.08483742 | 12.08483742 | 22.33894034 | 5.483034225 | null | null | PEPTIDE | 227 | H | OH | - | null | null | null | null | null | 1 | null | 17.17244771 | 11.94959844 | 0.0 | 0.0 | 0.0 | 0.0 | 12.28564025 | 29.73312632 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 5.687386275 | 0.0 | 0.0 | 13.23803906 | 0.0 | 0.0 | 21.32405713 | 24.16967483 | 1.411842078 | 0.0 | 0 | null | null | 2Abz | 29.1 | null | 65.30243953 | 0.0 | 11.15928382 | -0.160092593 | -1.663773148 | 0.0 | -3.212947373 | -1.48287037 | -3.025373205 | 0.0 | 1.0 | null | null | CNc1ccccc1C=O | [962] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.623043306 | Nc1ccccc1C(=O)O |
72e82dbb55ad1a857c4cbc471914eb5e7bb0d601ed2de4ba901b6f60b0d35428 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 15 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 16 | null | null | null | 1 | -2.12e-16 | -2.610905646 | -0.050428408 | -2.773100439 | -1.45e-16 | -1.05405182 | -2.55e-16 | -0.24696875 | 6.243809161 | 309.7959486 | null | CC(C)(N[*])C([*])=O |$;;;;_R1;;_R2;$| | null | 15.15470054 | 14.35546189 | 3.355461886 | 7.598076211 | 6.848551336 | 1.401337741 | 0.924275668 | 0.924275668 | 0.315410717 | 0.315410717 | 0.022821773 | 0.022821773 | alpha-methyl-alanine | null | null | null | 37.7905619 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.11942764 | 101.084064 | 2.142857143 | 2.857142857 | 3.0 | 0.8 | null | null | null | -0.37 | 7 | 90.061 | 16 | H-Aib-OH | 2-amino-2-methylpropanoic acid | 1917.61139 | 0.75988141 | 2.073105009 | 2.340479574 | 59.4231359 | null | 11.18236111 | 0.308715863 | 11.18236111 | 0.138948287 | 0.796296296 | 0.138948287 | -3.717013889 | -0.308715863 | 0.1833 | 29.2027 | 101.149 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 5 | 0 | 0 | 0 | 42 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.67961113 | 12.33682701 | 5.538925252 | null | null | PEPTIDE | 6119 | H | OH | - | null | null | null | null | null | 0 | null | 19.91396482 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 19.24270949 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 18.77696431 | 4.794537184 | 0.0 | 27.4113698 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Aib | 29.1 | null | 76.98965278 | 0.0 | 11.18236111 | -0.796296296 | -3.717013889 | 0.0 | 0.0 | -2.172569444 | -10.81946759 | 0.0 | 1.0 | null | null | CNC(C)(C)C=O | [556, 559, 951, 952, 7235, 7263, 7783, 7785, 7787] | ['7', '2', '0', '0', '0', '0'] | 9 | [0, 0, 0, 0, 2, 0, 0, 1, 1, 1, 2, 2, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.502719245 | CC(C)(N)C(=O)O |
94c4314e87ec869f916a2bd84e3a79c0ae5c9b6269a6907a18babfec84bce003 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 16 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 17 | null | null | null | 7 | -0.194101781 | -2.696778828 | -0.102628552 | -2.752032736 | -0.000608258 | -1.151392243 | -2.31e-15 | -0.248464588 | 6.997222828 | 659.8966817 | null | CCCCCC[C@H](N[*])C([*])=O |$;;;;;;;;_R1;;_R2;$| | null | 25.15470054 | 24.35546189 | 5.355461886 | 12.59807621 | 11.84855134 | 2.401337741 | 1.187472269 | 1.187472269 | 0.576879681 | 0.576879681 | 0.229238991 | 0.229238991 | 6-ethyl-L-norleucine | null | null | null | 63.28226151 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 26.08549609 | 157.1466642 | 1.909090909 | 2.818181818 | 3.454545455 | 0.888888889 | null | null | null | -0.37 | 11 | 138.105 | 17 | H-Aoc(2)-OH | (2S)-2-aminooctanoic acid | 321362.6544 | 1.202660764 | 7.73384216 | 6.04536864 | 96.12266836 | null | 11.66051316 | 0.310793281 | 11.66051316 | 0.136384966 | 1.072206515 | 0.136384966 | -4.522708333 | -0.310793281 | 1.7437 | 47.6707 | 157.257 | null | null | null | Backbone | 1 | 2 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 9 | 0 | 0 | 0 | 66 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 32.34359172 | 13.3487518 | 21.9321369 | 7.388651025 | null | null | PEPTIDE | 1549365 | H | OH | - | null | null | null | null | null | 0 | null | 30.88003327 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 44.73440909 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 63.39017064 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Aoc(2) | 29.1 | null | 141.5075093 | 0.0 | 11.66051316 | -1.072206515 | 0.0 | 0.0 | -4.29377303 | -24.46573724 | -7.669639038 | 0.0 | 1.0 | null | null | CCCCCC[C@@H](C=O)NC | [613, 614, 615, 616, 739, 740, 787, 7804, 7805, 7806, 7807] | ['11', '0', '0', '0', '0', '0'] | 11 | [0, 0, 0, 0, 0, 0, 1, 3, 0, 0, 3, 4, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.450320217 | CCCCCC[C@H](N)C(=O)O |
eaf6efdd1e1b3260ca5ad11f3cacb6eda886aa9f10cc694f886b5d3dbf97d8c6 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 17 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 18 | null | null | null | 9 | -0.197065285 | -2.629592431 | -0.10280098 | -2.71174799 | -0.000608701 | -1.077918201 | -1.01e-15 | -0.24407975 | 6.025374482 | 411.3747726 | null | [*]NCCCCC([*])=O |$_R1;;;;;;;_R2;$| | null | 17.65470054 | 16.85546189 | 3.855461886 | 8.848076211 | 8.098551336 | 1.651337741 | 0.70066887 | 0.70066887 | 0.287834435 | 0.287834435 | 0.112667218 | 0.112667218 | 5-aminovaleric acid | null | null | null | 44.1634868 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.86094475 | 115.099714 | 2.125 | 3.0 | 3.625 | 0.833333333 | null | null | null | -0.37 | 8 | 102.072 | 18 | H-5-Ava-OH | 5-aminopentanoic acid | 8269.03244 | 0.870384194 | 6.63 | 5.63 | 68.59801902 | null | 10.84349407 | 0.319751917 | 10.84349407 | 0.121866179 | 0.817131047 | 0.121866179 | -3.934166667 | -0.319751917 | 0.575 | 33.8417 | 115.176 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 26.21853639 | 21.45126902 | 0.0 | null | null | PEPTIDE | 138 | H | OH | - | null | null | null | null | null | 0 | null | 22.65548194 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 19.1187747 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.73489875 | 4.794537184 | 0.0 | 35.56787738 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | 5-Ava | 29.1 | null | 92.89467604 | 0.0 | 10.84349407 | -0.817131047 | 0.0 | 0.0 | 0.0 | -13.73568972 | -7.268682681 | 0.0 | 1.0 | null | null | CNCCCCC=O | [5600, 5601, 5602, 5603, 5604, 5605] | ['6', '0', '0', '0', '0', '0'] | 6 | [0, 0, 0, 0, 0, 3, 1, 2, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.419107049 | NCCCCC(=O)O |
866619a44416544bddf645aea3c420b3b842cf34097fc51ea430109a49c190f0 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 18 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 19 | null | null | null | 6 | -0.197012946 | -2.526384497 | -0.102800997 | -2.697558742 | -0.000608994 | -1.011696074 | -3.48e-17 | -0.244011038 | 5.229314237 | 257.328184 | null | [*]NCCC([*])=O |$_R1;;;;;_R2;$| | null | 12.65470054 | 11.85546189 | 2.855461886 | 6.348076211 | 5.598551336 | 1.151337741 | 0.45066887 | 0.45066887 | 0.162834435 | 0.162834435 | 0.050772623 | 0.050772623 | beta-alanine | null | null | null | 31.417637 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 12.37791053 | 87.06841391 | 2.666666667 | 3.5 | 4.0 | 0.75 | null | null | null | -0.37 | 6 | 78.05 | 19 | H-bAla-OH | 3-aminopropanoic acid | 674.1217344 | 0.649648837 | 4.63 | 3.63 | 50.24825279 | null | 10.5015462 | 0.319323718 | 10.5015462 | 0.121880959 | 0.6325 | 0.121880959 | -3.405671296 | -0.319323718 | -0.2052 | 24.6077 | 87.122 | null | null | null | Backbone | 1 | 2 | null | A | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 4 | 0 | 0 | 0 | 36 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.9758269 | 22.46509448 | 0.0 | null | null | PEPTIDE | 239 | H | OH | - | null | null | null | null | null | 0 | null | 17.17244771 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 6.372924901 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.73489875 | 4.794537184 | 0.0 | 17.33899335 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Bal | 29.1 | null | 61.47725009 | 0.0 | 10.5015462 | -0.6325 | 0.0 | 0.0 | 0.0 | -5.307986111 | -6.621643519 | 0.0 | 1.0 | null | null | CNCCC=O | [940, 941, 942, 943, 944, 945, 7891, 8031, 8032, 8033, 8034, 8035] | ['12', '0', '0', '0', '0', '0'] | 12 | [0, 0, 0, 0, 0, 2, 2, 2, 5, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.381110804 | NCCC(=O)O |
55e10f7998dcd1c868cc366c0b5253994be3c7adaa80bbfc7eba10b8280c64c8 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 21 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 22 | null | null | null | 4 | -1.64e-16 | -2.556045165 | -7.64e-17 | -2.814013324 | 1.83e-34 | -0.97013053 | 0.0 | -0.244092013 | 6.152204191 | 480.6615939 | null | [*]N[C@@H](CSCC([*])=O)C(N)=O |$_R1;;;;;;;_R2;;;;$| | null | 19.01650786 | 17.11917206 | 5.935668643 | 9.909242268 | 8.078957761 | 3.053813555 | 1.173811051 | 1.786183487 | 0.554783003 | 1.035589647 | 0.208984796 | 0.531310841 | N.D | null | null | null | 59.36444031 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 16.57235324 | 176.0619486 | 2.454545455 | 3.272727273 | 3.818181818 | 0.666666667 | null | null | null | -0.55 | 11 | 164.145 | 22 | H-Cys(EtO2H)-NH2 | 2-[(2R)-2,3-diamino-3-oxopropyl]sulfanylacetic acid | 22512.95036 | 2.028267886 | 6.178921041 | 4.802991003 | 86.9336846 | null | 11.79943452 | 0.368291596 | 11.79943452 | 0.234904724 | 0.674305556 | 0.234904724 | -3.768634259 | -0.368291596 | -1.0082 | 45.4311 | 176.241 | null | null | null | Backbone | 3 | 4 | null | C | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 5 | 0 | 7 | 0 | 0 | 0 | 64 | null | null | null | null | 15.82406751 | 9.044812797 | 2.823684157 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 11.76188495 | 0.0 | 0.0 | 6.9758269 | 21.00522366 | 7.388651025 | null | null | PEPTIDE | 21969402 | H | OH | - | null | null | null | null | null | 0 | null | 26.16142761 | 23.93127684 | 0.0 | 5.309813353 | 5.719716976 | 6.017892468 | 18.38574067 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 11.02953033 | 0.0 | 0.0 | 11.76188495 | 36.57302503 | 9.589074368 | 0.0 | 12.33682701 | 0.0 | 4.235526235 | 0.0 | 0 | null | null | Cys(EtO2H)_NH2 | 72.19 | null | 85.97956534 | -0.674305556 | 22.64200519 | -0.79571901 | -7.668553949 | -2.102449452 | -3.768634259 | -1.916489512 | -3.528752126 | 0.0 | 1.0 | null | null | CN[C@@H](CSCC=O)C(N)=O | [7448, 7449, 7450, 7451] | ['4', '0', '0', '0', '0', '0'] | 4 | [1, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.401686064 | NC(=O)[C@@H](N)CSCC(=O)O |
e8ff16906c7d521589729fe6a847e26047c9f750aff598a14d9bd5c250dcacfd | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 22 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 23 | null | null | null | 9 | -0.194100788 | -2.824301558 | -0.102628418 | -2.79027607 | -0.000607991 | -1.174533516 | -2.95e-15 | -0.244198539 | 4.217180492 | 723.2776773 | null | [*]N[C@@H](CC1CCCCC1)C([*])=O |$_R1;;;;;;;;;;;_R2;$| | null | 25.65470054 | 24.85546189 | 5.855461886 | 13.09807621 | 12.34855134 | 2.901337741 | 1.687472269 | 1.687472269 | 0.951879681 | 0.951879681 | 0.507189841 | 0.507189841 | 3-cyclohexyl-L-alanine | null | null | null | 68.69725198 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 26.08549609 | 169.1466642 | 2.083333333 | 2.833333333 | 3.416666667 | 0.9 | null | null | null | -0.37 | 12 | 150.116 | 23 | H-Cha-OH | (2S)-2-amino-3-cyclohexylpropanoic acid | 674488.2706 | 1.400722969 | 5.306328435 | 2.935823365 | 101.4817793 | null | 11.89517176 | 0.310784572 | 11.89517176 | 0.136395797 | 1.091096466 | 0.136395797 | -4.611921296 | -0.310784572 | 1.7437 | 50.1037 | 169.268 | null | null | null | Backbone | 1 | 2 | null | A | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 5 | 1 | 0 | 1 | 70 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 31.86462451 | 19.24270949 | 21.9321369 | 7.388651025 | null | null | PEPTIDE | 712421 | H | OH | - | null | null | null | null | null | 1 | null | 30.88003327 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 44.25544188 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 5.893957685 | 62.91120342 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Cha | 29.1 | null | 147.2204486 | 0.0 | 11.89517176 | -1.091096466 | 0.0 | -4.574791667 | -4.391950113 | -28.29677544 | -3.844340042 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CC1CCCCC1 | [1857, 2317, 2319, 2320, 2321, 2331, 2332, 2333, 2339, 2340, 2341, 2342, 2343, 2347, 2348, 2349, 2350, 2351, 7413, 7416, 7418, 7419, 7420, 8121, 8122, 8123, 8124, 8133, 8134, 8135, 8136, 8145, 8146, 8147, 8148, 8368, 8391, 8392, 8393, 8394, 8395, 8396, 8397, 8398, 8399, 8400, 8401, 8402, 8403, 8404, 8405, 8406, 8413, 8... | ['47', '27', '0', '0', '0', '0'] | 74 | [5, 0, 1, 0, 2, 8, 8, 16, 24, 8, 2, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.649466301 | N[C@@H](CC1CCCCC1)C(=O)O |
8bc4519abda2c866d87116809ba641a57afcdcd66f5487353c05819612016652 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 23 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 24 | null | null | null | 4 | -0.194100788 | -2.824301558 | -0.102628418 | -2.79027607 | -0.000607991 | -1.174533516 | -2.95e-15 | -0.244198539 | 4.217180492 | 723.2776773 | null | [*]N[C@H](CC1CCCCC1)C([*])=O |$_R1;;;;;;;;;;;_R2;$| | null | 25.65470054 | 24.85546189 | 5.855461886 | 13.09807621 | 12.34855134 | 2.901337741 | 1.687472269 | 1.687472269 | 0.951879681 | 0.951879681 | 0.507189841 | 0.507189841 | 3-cyclohexyl-D-alanine | null | null | null | 68.69725198 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 26.08549609 | 169.1466642 | 2.083333333 | 2.833333333 | 3.416666667 | 0.9 | null | null | null | -0.37 | 12 | 150.116 | 24 | H-D-Cha-OH | (2R)-2-amino-3-cyclohexylpropanoic acid | 674488.2706 | 1.400722969 | 5.306328435 | 2.935823365 | 101.4817793 | null | 11.89517176 | 0.310784572 | 11.89517176 | 0.136395797 | 1.091096466 | 0.136395797 | -4.611921296 | -0.310784572 | 1.7437 | 50.1037 | 169.268 | null | null | null | Backbone | 1 | 2 | null | A | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 5 | 1 | 0 | 1 | 70 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 31.86462451 | 19.24270949 | 21.9321369 | 7.388651025 | null | null | PEPTIDE | 736026 | H | OH | - | null | null | null | null | null | 1 | null | 30.88003327 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 44.25544188 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 5.893957685 | 62.91120342 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dCha | 29.1 | null | 147.2204486 | 0.0 | 11.89517176 | -1.091096466 | 0.0 | -4.574791667 | -4.391950113 | -28.29677544 | -3.844340042 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)CC1CCCCC1 | [7076, 7077, 7082, 7083, 7102, 7103, 7104, 7116, 7117, 7125, 7127, 7128, 7129, 7130, 7131, 7137, 7141, 7142, 7146, 7153, 7154, 7156, 7158, 7159, 7164, 7165, 7166, 7169, 7174, 7175, 7178, 7180, 7182, 7183, 7185, 7186, 7428, 7431, 7433, 7434, 7435, 7440, 7441, 7442, 7443, 7444, 7445, 7446, 7447, 7448, 7449, 7450, 7451] | ['52', '1', '0', '0', '0', '0'] | 53 | [2, 0, 0, 0, 0, 0, 8, 9, 16, 18, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.649466301 | N[C@H](CC1CCCCC1)C(=O)O |
cbef4febf7af07fb4e26f55a6654085d359208224b6ac966c39d98e2ca12a306 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 24 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 25 | null | null | null | 9 | -0.109367158 | -2.827718447 | -0.101951036 | -2.777908452 | -6.2e-16 | -1.174943246 | -1.67e-15 | -0.244322203 | 4.363583848 | 792.6381479 | null | CN([*])[C@@H](CC1CCCCC1)C([*])=O |$;;_R1;;;;;;;;;;_R2;$| | null | 28.15470054 | 27.35546189 | 6.355461886 | 14.30940108 | 13.62494454 | 3.124944538 | 1.911079067 | 1.911079067 | 1.06368308 | 1.06368308 | 0.557962463 | 0.557962463 | N-methyl-3-cyclohexyl-L-alanine | null | null | null | 75.26317526 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 28.78592968 | 183.1623143 | 1.846153846 | 2.538461538 | 3.076923077 | 0.909090909 | null | null | null | -0.37 | 13 | 162.127 | 25 | Me-Cha-OH | (2S)-3-cyclohexyl-2-(methylamino)propanoic acid | 1926022.236 | 1.510459362 | 5.379331244 | 3.469985535 | 110.8085773 | null | 12.21183843 | 0.301626335 | 12.21183843 | 0.136605311 | 1.153596466 | 0.136605311 | -4.827546296 | -0.301626335 | 2.0859 | 54.731 | 183.295 | null | null | null | Backbone | 0 | 2 | null | A | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 6 | 1 | 0 | 1 | 76 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 31.86462451 | 26.21853639 | 26.04441257 | 7.388651025 | null | null | PEPTIDE | 41097900 | H | OH | - | null | null | null | null | null | 1 | null | 33.58046686 | 6.262212162 | 0.0 | 4.899909731 | 5.893957685 | 44.25544188 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 5.893957685 | 67.02347909 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_Cha | 20.31 | null | 163.9933938 | 0.0 | 11.05824196 | 0.0 | 0.0 | -4.737291667 | -4.678408447 | -29.20767219 | -8.26159675 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)CC1CCCCC1 | [43, 2314, 2316, 2317, 2318, 2319, 2320, 2321, 2330, 2331, 2332, 2333, 8082, 8094, 8095, 8096, 8097, 8098, 8099, 8100, 8101, 8102, 8103, 8104, 8347, 8348, 8349, 8350, 8351, 8352, 8353, 8354, 8355, 8356, 8357, 8358, 8359, 8360, 8361, 8362, 8363, 8364, 8365, 8366, 8367, 8368, 8375, 8377, 8378, 8379, 8380, 8381, 8382] | ['52', '1', '0', '0', '0', '0'] | 53 | [0, 0, 0, 0, 0, 1, 8, 28, 14, 1, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.62194975 | CN[C@@H](CC1CCCCC1)C(=O)O |
e082cdfbf20c225c55c57d4a1c4f24fe46b401f218177adb77cf9b57cf8d842a | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 25 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 26 | null | null | null | 3 | -0.194046156 | -2.529088064 | -0.102599422 | -2.737941184 | -0.000551123 | -0.975262808 | -2.62e-16 | -0.244024787 | 5.80651099 | 338.7681397 | null | [*]N[C@@H](CC([*])=O)C([*])=O |$_R1;;;;;_R3;;;_R2;$| | null | 14.23205081 | 12.76371018 | 3.763710176 | 7.291451884 | 6.052675481 | 1.605461886 | 0.789534342 | 0.789534342 | 0.377910717 | 0.377910717 | 0.124625432 | 0.124625432 | Aspartic acid | null | null | null | 37.20088195 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 12.37791053 | 115.0633285 | 2.375 | 3.125 | 3.5 | 0.6 | null | null | null | -0.7 | 8 | 106.06 | 26 | H-Asp-OH | (2S)-2-aminobutanedioic acid | 1764.569067 | 1.237716263 | 4.458730159 | 2.469060217 | 60.774717 | null | 10.896875 | 0.310437015 | 10.896875 | 0.136827385 | 0.76212963 | 0.136827385 | -3.627893519 | -0.310437015 | -0.6377 | 29.5927 | 115.132 | null | null | null | Backbone | 1 | 3 | null | D | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 5 | 0 | 0 | 0 | 46 | null | null | null | null | 14.89888772 | 16.67778352 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.9758269 | 13.22671768 | 7.388651025 | null | null | PEPTIDE | 5960 | H | OH | OH | null | null | null | null | null | 0 | null | 21.9669849 | 12.52442432 | 0.0 | 5.309813353 | 0.0 | 12.39081737 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 25.51814369 | 9.589074368 | 0.0 | 17.33899335 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | D | 46.17 | null | 62.0459538 | 0.0 | 21.58731009 | -0.76212963 | 0.0 | 0.0 | -3.627893519 | -7.772268519 | -3.387638889 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CC=O | [48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 1... | ['1,264', '0', '1', '0', '0', '0'] | 1,265 | [1, 0, 0, 1, 39, 168, 195, 105, 149, 98, 349, 160, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.495692035 | N[C@@H](CC(=O)O)C(=O)O |
7d323d7f9401fbe6b7af3497ee1cfbc53b5a68959b59153a1f4cebf9aeb45262 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 27 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 28 | null | null | null | 7 | -2.34e-16 | -2.757679282 | -3.12e-16 | -2.832037833 | -4.99e-16 | -1.115530525 | 1.16e-17 | -0.244188338 | 4.077302788 | 774.0723178 | null | [*]N[C@@H](CC([*])=O)C(=O)N1CCCCC1 |$_R1;;;;;_R2;;;;;;;;;$| | null | 26.30940108 | 24.71092377 | 6.710923772 | 13.62478522 | 12.22349587 | 3.276282279 | 1.926641828 | 1.926641828 | 1.147313105 | 1.147313105 | 0.611929176 | 0.611929176 | N.D | null | null | null | 73.85825332 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 24.71473753 | 198.1368278 | 1.928571429 | 2.642857143 | 3.214285714 | 0.8 | null | null | null | -0.9 | 14 | 180.122 | 28 | H-Asp-piperidide | (3S)-3-amino-4-oxo-4-piperidin-1-ylbutanoic acid | 1096971.487 | 1.982993352 | 5.751479495 | 2.802680627 | 109.9981646 | null | 13.19253543 | 0.341336994 | 13.19253543 | 0.239640355 | 1.053194444 | 0.239640355 | -4.464288076 | -0.341336994 | 0.1759 | 53.9597 | 198.266 | null | null | null | Backbone | 1 | 4 | null | D | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 4 | 0 | 5 | 0 | 1 | 1 | 80 | null | null | null | null | 15.00426027 | 9.044812797 | 0.0 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 26.0946016 | 39.92802261 | 7.388651025 | null | null | PEPTIDE | 91615397 | H | OH | - | null | null | null | null | null | 1 | null | 34.3038119 | 12.16939189 | 0.0 | 10.20972308 | 0.0 | 31.50959207 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 43.05674036 | 9.589074368 | 0.0 | 48.79459506 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Asp_piperidide | 49.41 | null | 137.2171196 | 0.0 | 23.66224387 | -1.129638133 | 0.0 | -2.743078704 | -4.464288076 | -18.87520013 | -12.33382511 | 0.0 | 1.0 | null | null | CN[C@@H](CC=O)C(=O)N1CCCCC1 | [924, 1904, 1905, 1906, 1907, 1908, 1909, 1910, 1911, 1912, 1913, 1914, 1915, 1916, 1917, 1918, 1919, 1920, 1921, 1922, 1923, 1924, 1925, 1926, 1927, 1928, 1929, 1930, 1931, 1932, 1933, 1934, 1935, 1936, 1937, 1938, 1939, 1940, 1941, 1942, 1943, 1944, 1945, 1946, 1947, 1948, 1949, 1950, 1951, 1952, 1953, 1954, 1955, 19... | ['343', '0', '0', '0', '0', '0'] | 343 | [0, 0, 0, 2, 6, 12, 33, 12, 241, 33, 4, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.655346709 | N[C@@H](CC(=O)O)C(=O)N1CCCCC1 |
8d4fb10f06cf1e27e370cf87582b7b782bd9728c7e2e1e6d7f7f24bbdc15ddc7 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 28 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 29 | null | null | null | 2 | -6.73e-17 | -2.52765033 | -6.45e-17 | -2.74193488 | -2.56e-18 | -0.975896934 | 6.03e-16 | -0.24594542 | 5.864242502 | 428.6549531 | null | COC(=O)C[C@H](N[*])C([*])=O |$;;;;;;;_R1;;_R2;$| | null | 17.43915759 | 15.67195847 | 4.671958467 | 8.975903296 | 7.460923772 | 2.013710176 | 1.07699182 | 1.07699182 | 0.521639457 | 0.521639457 | 0.198478242 | 0.198478242 | O4-methyl-L-aspartic acid | null | null | null | 43.94592753 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 15.11942764 | 145.0738932 | 2.4 | 3.2 | 3.7 | 0.666666667 | null | null | null | -0.9 | 10 | 134.07 | 29 | H-Asp(OMe)-OH | (2S)-2-amino-4-methoxy-4-oxobutanoic acid | 8663.915817 | 1.636608097 | 4.930817534 | 3.190327255 | 75.06314535 | null | 11.45647676 | 0.468942264 | 11.45647676 | 0.307044535 | 0.864969766 | 0.307044535 | -3.892476852 | -0.468942264 | -0.6636 | 35.5447 | 145.158 | null | null | null | Backbone | 1 | 4 | null | D | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 4 | 0 | 6 | 0 | 0 | 0 | 58 | null | null | null | null | 14.84121349 | 9.044812797 | 0.0 | 0.0 | 0.0 | 5.969305288 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 6.9758269 | 6.853792781 | 24.91180405 | null | null | PEPTIDE | 97368 | H | OH | - | null | null | null | null | null | 0 | null | 29.44536496 | 12.23151745 | 0.0 | 5.309813353 | 0.0 | 12.39081737 | 14.01377936 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 32.26318928 | 14.32593732 | 0.0 | 20.08051046 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Asp(OMe) | 55.4 | null | 80.26583262 | 0.0 | 22.60611536 | -0.864969766 | 0.0 | -2.264259259 | -3.846643519 | -6.127553855 | -3.521753472 | -3.413434784 | 1.0 | null | null | CN[C@H](C=O)CC(=O)OC | [2416] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.42106989 | COC(=O)C[C@H](N)C(=O)O |
bf2861e06b8b2a1e9fee711df26e83387753bc28fefb33fa0a0ffaf3a0cbe1c8 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 29 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 30 | null | null | null | 4 | 0.0 | -2.533755422 | -1.58e-33 | -2.739819641 | 4.45e-16 | -0.974604152 | 10.08846694 | -0.244096367 | 3.918926368 | 853.190402 | null | [*]N[C@@H](CC(=O)c1ccccc1N)C([*])=O |$_R1;;;;;;;;;;;;;;_R2;$| | null | 23.27350269 | 21.21092377 | 7.210923772 | 12.8448699 | 10.42070947 | 3.579068684 | 2.240203212 | 2.240203212 | 1.335177888 | 1.335177888 | 0.716531641 | 0.716531641 | Kynurenine | null | null | null | 77.8621443 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 19.31387035 | 206.1055277 | 2.066666667 | 2.866666667 | 3.533333333 | 0.272727273 | null | null | null | -1.68 | 15 | 192.133 | 30 | H-Asp(Ph(2-NH2))-OH | (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid | 560103.7343 | 2.708720849 | 5.262689971 | 2.886660448 | 108.3126677 | null | 12.84532549 | 0.398139447 | 12.84532549 | 0.16644201 | 0.419115056 | 0.16644201 | -4.008961168 | -0.398139447 | 0.6285 | 58.7136 | 206.245 | null | null | null | Backbone | 3 | 4 | null | D | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 4 | 0 | 7 | 0 | 0 | 0 | 80 | null | null | null | null | 15.82406751 | 9.044812797 | 8.606929103 | 0.0 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 12.08483742 | 19.06066432 | 24.47755545 | 12.87168525 | null | null | PEPTIDE | 161166 | H | OH | - | null | null | null | null | null | 1 | null | 28.90294472 | 17.73284338 | 0.0 | 5.309813353 | 0.0 | 12.39081737 | 12.69554388 | 29.73312632 | 0 | 0.0 | null | null | null | null | null | null | null | 11.02953033 | 5.687386275 | 0.0 | 0.0 | 25.03917648 | 4.794537184 | 0.0 | 31.80925769 | 24.16967483 | 4.235526235 | 0.0 | 0 | null | null | Asp(Ph(2-NH2)) | 72.19 | null | 104.6266779 | 0.0 | 24.51313088 | -0.877225529 | -2.865517172 | -2.082314815 | -8.305689497 | -6.302512808 | -3.62321565 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CC(=O)c1ccccc1N | [965] | ['1', '0', '0', '0', '0', '0'] | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.420808667 | Nc1ccccc1C(=O)C[C@H](N)C(=O)O |
9ea54bcd0381c7dc4b451bd517fe59b8456217af4cc0e4004f31c02f05c718c7 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 30 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 31 | null | null | null | 5 | -3.48e-16 | -2.565360905 | -3.96e-16 | -2.758583547 | -3.4e-16 | -1.015728557 | 4.39e-18 | -0.244162162 | 3.763168942 | 689.6692203 | null | [*]N[C@H](CC(=O)N1CCCC1)C([*])=O |$_R1;;;;;;;;;;;;_R2;$| | null | 23.80940108 | 22.21092377 | 6.210923772 | 12.37478522 | 10.97349587 | 3.026282279 | 1.801641828 | 1.801641828 | 1.034813105 | 1.034813105 | 0.530679176 | 0.530679176 | 4-oxo-4-pyrrol-1-yl-D-homoalanine | null | null | null | 67.48532842 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 21.97322042 | 184.1211778 | 2.076923077 | 2.769230769 | 3.307692308 | 0.777777778 | null | null | null | -0.9 | 13 | 168.111 | 31 | H-D-Asp(pyrrol-1-yl)-OH | (2R)-2-amino-4-oxo-4-pyrrolidin-1-ylbutanoic acid | 333278.1959 | 1.888072593 | 4.966058506 | 2.805747688 | 100.8232815 | null | 12.74474065 | 0.342639423 | 12.74474065 | 0.224086745 | 0.833742914 | 0.224086745 | -4.292476852 | -0.342639423 | -0.2142 | 49.3427 | 184.239 | null | null | null | Backbone | 1 | 4 | null | D | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 4 | 0 | 5 | 0 | 1 | 1 | 74 | null | null | null | null | 15.00426027 | 9.044812797 | 0.0 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 19.7216767 | 37.1865055 | 7.388651025 | null | null | PEPTIDE | 129370878 | H | OH | - | null | null | null | null | null | 1 | null | 31.56229479 | 12.16939189 | 0.0 | 10.20972308 | 0.0 | 25.13666717 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 43.05674036 | 9.589074368 | 0.0 | 39.68015305 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dAsp(pyrrol-1-yl) | 49.41 | null | 119.9434641 | 0.0 | 23.52935288 | -1.002248677 | 0.0 | -2.532546296 | -4.163182634 | -14.22410407 | -11.46740197 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)CC(=O)N1CCCC1 | [7438] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.61477003 | N[C@H](CC(=O)N1CCCC1)C(=O)O |
cde8cd9b848b89ab34aed4036ecca185412acb7a9f9ee2c059905e75d2d45f11 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 31 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 32 | null | null | null | 4 | -0.194100254 | -2.587769378 | -0.102610212 | -2.746479592 | -0.000550827 | -1.000709328 | -5.19e-16 | -0.244057485 | 6.205279555 | 417.6266372 | null | [*]N[C@@H](CCC([*])=O)C([*])=O |$_R1;;;;;;_R3;;;_R2;$| | null | 16.73205081 | 15.26371018 | 4.263710176 | 8.541451884 | 7.302675481 | 1.855461886 | 0.914534342 | 0.914534342 | 0.440410717 | 0.440410717 | 0.161004509 | 0.161004509 | Glutamic acid | null | null | null | 43.57380685 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.11942764 | 129.0789786 | 2.222222222 | 3.0 | 3.444444444 | 0.666666667 | null | null | null | -0.7 | 9 | 118.071 | 32 | H-Glu-OH | (2S)-2-aminopentanedioic acid | 6144.798582 | 1.320753083 | 5.436986301 | 3.847945205 | 69.94960012 | null | 11.1580617 | 0.310782202 | 11.1580617 | 0.136398745 | 0.864976852 | 0.136398745 | -3.922800926 | -0.310782202 | -0.2476 | 34.2097 | 129.159 | null | null | null | Backbone | 1 | 3 | null | E | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 6 | 0 | 0 | 0 | 52 | null | null | null | null | 14.89888772 | 16.67778352 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.3487518 | 15.96823479 | 7.388651025 | null | null | PEPTIDE | 33032 | H | OH | OH | null | null | null | null | null | 0 | null | 24.70850201 | 12.52442432 | 0.0 | 5.309813353 | 0.0 | 18.76374227 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 25.51814369 | 9.589074368 | 0.0 | 26.45343536 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | E | 46.17 | null | 77.67594104 | 0.0 | 21.98720333 | -0.864976852 | 0.0 | 0.0 | -3.862638889 | -12.081327 | -3.520868292 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCC=O | [584, 590, 591, 2407] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 0, 1, 0, 0, 2, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.520637523 | N[C@@H](CCC(=O)O)C(=O)O |
e353f48fe69d34f0911798b6b2f295f14a42d1fd74112d5dc2dbf1e7692099bb | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 32 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 33 | null | null | null | 1 | -8.22e-17 | -2.592543221 | -1.53e-16 | -2.801319886 | -2.51e-16 | -1.000196683 | -5.31e-17 | -0.244079261 | 6.456637282 | 461.0230591 | null | [*]N[C@@H](CCC([*])=O)C(N)=O |$_R1;;;;;;_R2;;;;$| | null | 18.30940108 | 16.71092377 | 4.710923772 | 9.452135487 | 7.92070947 | 2.079068684 | 1.117624834 | 1.117624834 | 0.546312417 | 0.546312417 | 0.213955359 | 0.213955359 | Isoglutamine | null | null | null | 48.93849139 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 16.57235324 | 144.0898776 | 2.5 | 3.3 | 3.8 | 0.666666667 | null | null | null | -0.9 | 10 | 132.078 | 33 | H-Glu-NH2 | (4S)-4,5-diamino-5-oxopentanoic acid | 15403.69294 | 1.47781243 | 4.930817534 | 3.190327255 | 76.81057458 | null | 11.74139503 | 0.368318691 | 11.74139503 | 0.234061106 | 0.900186602 | 0.234061106 | -4.035300926 | -0.368318691 | -0.9612 | 37.3401 | 144.174 | null | null | null | Backbone | 3 | 4 | null | E | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 0 | 6 | 0 | 0 | 0 | 58 | null | null | null | null | 15.82406751 | 9.044812797 | 2.823684157 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 13.3487518 | 15.96823479 | 7.388651025 | null | null | PEPTIDE | 445883 | H | OH | - | null | null | null | null | null | 0 | null | 26.16142761 | 12.16939189 | 0.0 | 5.309813353 | 5.719716976 | 18.76374227 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 11.02953033 | 0.0 | 0.0 | 0.0 | 25.16311126 | 9.589074368 | 0.0 | 25.08267681 | 0.0 | 4.235526235 | 0.0 | 0 | null | null | Glu_NH2 | 72.19 | null | 85.38961498 | 0.0 | 22.69426115 | -0.917476852 | -0.900186602 | -2.228009259 | -3.998055556 | -10.09761291 | -3.609201625 | 0.0 | 1.0 | null | null | CN[C@@H](CCC=O)C(N)=O | [7445, 7446, 7447] | ['3', '0', '0', '0', '0', '0'] | 3 | [1, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.48795413 | NC(=O)[C@@H](N)CCC(=O)O |
bfd9e84a3ff12b107de05e88c018baa554eac9239abe12f7a818732b40d15860 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 33 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 34 | null | null | null | 8 | -3.53e-16 | -2.647265947 | -2.55e-16 | -2.78733378 | -1.17e-16 | -1.060920576 | 1.81e-16 | -0.246537324 | 6.953241459 | 514.6751617 | null | C[C@H](CC(=O)O)[C@H](N[*])C([*])=O |$;;;;;;;;_R1;;_R2;$| | null | 19.93915759 | 18.17195847 | 5.171958467 | 10.32945669 | 8.665047917 | 2.309586031 | 1.349929748 | 1.349929748 | 0.672343453 | 0.672343453 | 0.291017431 | 0.291017431 | (3r)-3-methyl-L-glutamic acid | null | null | null | 49.65382488 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 17.92138585 | 159.0895433 | 2.363636364 | 3.181818182 | 3.636363636 | 0.714285714 | null | null | null | -0.9 | 11 | 146.081 | 34 | H-Glu(3R-Me)-OH | (2S,3R)-2-amino-3-methylpentanedioic acid | 35566.66108 | 1.712456747 | 4.845799854 | 3.723163704 | 84.00538724 | null | 11.53659061 | 0.481222047 | 11.53659061 | 0.303186671 | 1.010159675 | 0.303186671 | -4.291550926 | -0.481222047 | -0.1159 | 40.3285 | 159.185 | null | null | null | Backbone | 2 | 4 | null | E | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 2 | 4 | 0 | 7 | 0 | 0 | 0 | 64 | null | null | null | null | 15.21315873 | 9.044812797 | 0.0 | 0.0 | 1.431199657 | 5.969305288 | 4.794537184 | 0.0 | 0.0 | 0.0 | 6.851892117 | 12.86978459 | 18.70975191 | 7.388651025 | null | null | PEPTIDE | 11412540 | H | OH | - | null | null | null | null | null | 0 | null | 31.18806876 | 12.23151745 | 1.431199657 | 5.309813353 | 5.893957685 | 19.24270949 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 30.33404501 | 9.589074368 | 5.893957685 | 28.30316114 | 0.0 | 1.411842078 | 1.431199657 | 0 | null | null | Glu(3R-Me) | 66.4 | null | 93.9427342 | 0.0 | 22.97406557 | 2.276288502 | 0.0 | -6.605956633 | -4.193263889 | -6.551267952 | -7.759266464 | 0.0 | 1.0 | null | null | CN[C@H](C=O)[C@H](C)CC(=O)O | [965] | ['1', '0', '0', '0', '0', '0'] | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.548895957 | C[C@H](CC(=O)O)[C@H](N)C(=O)O |
f42f61461beab6d2135ff0fd0131391b40126988dd197d62205a3017699dbd9d | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 34 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 35 | null | null | null | 3 | -1.15e-16 | -2.585334175 | -1.16e-16 | -2.748054012 | -3.76e-17 | -1.001602678 | 5.16e-16 | -0.245946115 | 6.209290602 | 510.6751617 | null | COC(=O)CC[C@H](N[*])C([*])=O |$;;;;;;;;_R1;;_R2;$| | null | 19.93915759 | 18.17195847 | 5.171958467 | 10.2259033 | 8.710923772 | 2.263710176 | 1.20199182 | 1.20199182 | 0.584139457 | 0.584139457 | 0.212035545 | 0.212035545 | 5-methyl-L-glutamate | null | null | null | 50.31885243 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 17.86094475 | 159.0895433 | 2.272727273 | 3.090909091 | 3.636363636 | 0.714285714 | null | null | null | -0.9 | 11 | 146.081 | 35 | H-Glu(OMe)-OH | (2S)-2-amino-5-methoxy-5-oxopentanoic acid | 29935.00625 | 1.712456747 | 5.852867366 | 4.49692187 | 84.23802846 | null | 11.5951833 | 0.468994543 | 11.5951833 | 0.30507693 | 0.948629063 | 0.30507693 | -4.141550926 | -0.468994543 | -0.2735 | 40.1617 | 159.185 | null | null | null | Backbone | 1 | 4 | null | E | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 4 | 0 | 7 | 0 | 0 | 0 | 64 | null | null | null | null | 14.84121349 | 9.044812797 | 0.0 | 0.0 | 0.0 | 5.969305288 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 13.3487518 | 15.96823479 | 18.53887915 | null | null | PEPTIDE | 68662 | H | OH | - | null | null | null | null | null | 0 | null | 32.18688207 | 12.23151745 | 0.0 | 5.309813353 | 0.0 | 18.76374227 | 14.01377936 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 32.26318928 | 14.32593732 | 0.0 | 29.19495248 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Glu(OMe) | 55.4 | null | 96.12402187 | 0.0 | 22.94777506 | -0.948629063 | 0.0 | -2.35711404 | -4.032230726 | -10.53607993 | -3.629144936 | -3.485264905 | 1.0 | null | null | CN[C@H](C=O)CCC(=O)OC | [2415] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.442781438 | COC(=O)CC[C@H](N)C(=O)O |
57fb45d49291fb0ff7ef292338b7e26823ec5b3f4594f37ef284ffd6b919452e | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 35 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 36 | null | null | null | 4 | -1.15e-16 | -2.585334175 | -1.16e-16 | -2.748054012 | -3.76e-17 | -1.001602678 | 5.16e-16 | -0.245946115 | 6.209290602 | 510.6751617 | null | COC(=O)CC[C@@H](N[*])C([*])=O |$;;;;;;;;_R1;;_R2;$| | null | 19.93915759 | 18.17195847 | 5.171958467 | 10.2259033 | 8.710923772 | 2.263710176 | 1.20199182 | 1.20199182 | 0.584139457 | 0.584139457 | 0.212035545 | 0.212035545 | 5-methyl-D-glutamate | null | null | null | 50.31885243 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 17.86094475 | 159.0895433 | 2.272727273 | 3.090909091 | 3.636363636 | 0.714285714 | null | null | null | -0.9 | 11 | 146.081 | 36 | H-D-Glu(OMe)-OH | (2R)-2-amino-5-methoxy-5-oxopentanoic acid | 29935.00625 | 1.712456747 | 5.852867366 | 4.49692187 | 84.23802846 | null | 11.5951833 | 0.468994543 | 11.5951833 | 0.30507693 | 0.948629063 | 0.30507693 | -4.141550926 | -0.468994543 | -0.2735 | 40.1617 | 159.185 | null | null | null | Backbone | 1 | 4 | null | E | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 4 | 0 | 7 | 0 | 0 | 0 | 64 | null | null | null | null | 14.84121349 | 9.044812797 | 0.0 | 0.0 | 0.0 | 5.969305288 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 13.3487518 | 15.96823479 | 18.53887915 | null | null | PEPTIDE | 111219 | H | OH | - | null | null | null | null | null | 0 | null | 32.18688207 | 12.23151745 | 0.0 | 5.309813353 | 0.0 | 18.76374227 | 14.01377936 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 32.26318928 | 14.32593732 | 0.0 | 29.19495248 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dGlu(OMe) | 55.4 | null | 96.12402187 | 0.0 | 22.94777506 | -0.948629063 | 0.0 | -2.35711404 | -4.032230726 | -10.53607993 | -3.629144936 | -3.485264905 | 1.0 | null | null | CN[C@@H](C=O)CCC(=O)OC | [7436] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.442781438 | COC(=O)CC[C@@H](N)C(=O)O |
12fae5752533cc4fc1eadb8ca45ef33e80b9f698ffd99f27a9dc0d6319ab0779 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 36 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 37 | null | null | null | 3 | -0.015674742 | -2.551332736 | -1.14e-16 | -2.74918757 | -1.11e-15 | -0.976108957 | 1.14e-15 | -0.244072011 | 3.8917726 | 684.7368735 | null | [*]N[C@@H](Cc1ccccc1)C([*])=O |$_R1;;;;;;;;;;;_R2;$| | null | 20.11880215 | 18.85546189 | 5.855461886 | 11.02350269 | 9.348551336 | 2.901337741 | 1.687472269 | 1.687472269 | 0.951879681 | 0.951879681 | 0.507189841 | 0.507189841 | Phenylalanine | null | null | null | 66.71421482 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.86094475 | 163.099714 | 2.0 | 2.75 | 3.333333333 | 0.3 | null | null | null | -1.15 | 12 | 150.116 | 37 | H-Phe-OH | (2S)-2-amino-3-phenylpropanoic acid | 94063.0856 | 1.850654862 | 4.672147194 | 2.473031663 | 90.925229 | null | 11.60746016 | 0.310518303 | 11.60746016 | 0.136726295 | 0.72613237 | 0.136726295 | -3.715998205 | -0.310518303 | 1.016 | 49.0577 | 163.22 | null | null | null | Backbone | 1 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 2 | 0 | 5 | 0 | 0 | 0 | 64 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 30.21209354 | 18.91220329 | 6.853792781 | 14.24244381 | null | null | PEPTIDE | 6140 | H | OH | - | null | null | null | null | null | 1 | null | 22.65548194 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 12.39081737 | 6.9758269 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 11.16746209 | 0.0 | 22.01255417 | 30.21209354 | 1.411842078 | 0.0 | 0 | null | null | F | 29.1 | null | 97.6430991 | 0.0 | 11.60746016 | -0.72613237 | -1.18462963 | 0.0 | -8.719097262 | -5.71707294 | -3.486960388 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1ccccc1 | [48, 49, 50, 51, 52, 54, 55, 56, 57, 62, 63, 64, 68, 71, 72, 73, 74, 75, 76, 77, 80, 81, 83, 86, 89, 91, 93, 96, 100, 101, 102, 103, 104, 105, 107, 110, 114, 118, 119, 120, 123, 124, 125, 127, 128, 129, 131, 132, 133, 140, 146, 147, 149, 153, 154, 156, 157, 161, 164, 168, 172, 173, 175, 176, 178, 182, 184, 188, 190, 19... | ['3,956', '133', '13', '0', '0', '0'] | 4,102 | [217, 2, 6, 11, 54, 146, 270, 640, 1208, 1057, 381, 94, 16, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.671232567 | N[C@@H](Cc1ccccc1)C(=O)O |
1fb3f93d06a39109a89addcb3d2627c02ab870b626fe57bca65bdc8caf90051d | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 37 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 38 | null | null | null | 1 | -0.015674742 | -2.551332736 | -1.14e-16 | -2.74918757 | -1.11e-15 | -0.976108957 | 1.14e-15 | -0.244072011 | 3.8917726 | 684.7368735 | null | [*]N[C@H](Cc1ccccc1)C([*])=O |$_R1;;;;;;;;;;;_R2;$| | null | 20.11880215 | 18.85546189 | 5.855461886 | 11.02350269 | 9.348551336 | 2.901337741 | 1.687472269 | 1.687472269 | 0.951879681 | 0.951879681 | 0.507189841 | 0.507189841 | D-phenylalanine | null | null | null | 66.71421482 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.86094475 | 163.099714 | 2.0 | 2.75 | 3.333333333 | 0.3 | null | null | null | -1.15 | 12 | 150.116 | 38 | H-D-Phe-OH | (2R)-2-amino-3-phenylpropanoic acid | 94063.0856 | 1.850654862 | 4.672147194 | 2.473031663 | 90.925229 | null | 11.60746016 | 0.310518303 | 11.60746016 | 0.136726295 | 0.72613237 | 0.136726295 | -3.715998205 | -0.310518303 | 1.016 | 49.0577 | 163.22 | null | null | null | Backbone | 1 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 2 | 0 | 5 | 0 | 0 | 0 | 64 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 30.21209354 | 18.91220329 | 6.853792781 | 14.24244381 | null | null | PEPTIDE | 71567 | H | OH | - | null | null | null | null | null | 1 | null | 22.65548194 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 12.39081737 | 6.9758269 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 11.16746209 | 0.0 | 22.01255417 | 30.21209354 | 1.411842078 | 0.0 | 0 | null | null | dF | 29.1 | null | 97.6430991 | 0.0 | 11.60746016 | -0.72613237 | -1.18462963 | 0.0 | -8.719097262 | -5.71707294 | -3.486960388 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)Cc1ccccc1 | [1026, 1073, 1077, 1081, 1082, 1088, 1089, 1610, 1613, 1614, 1618, 1619, 1620, 1621, 1622, 1623, 1628, 1631, 1632, 1636, 1637, 1638, 1639, 1640, 1641, 1646, 1649, 1650, 1654, 1655, 1656, 1657, 1658, 1659, 1664, 1667, 1668, 1672, 1673, 1674, 1675, 1676, 1677, 1754, 1757, 1758, 1762, 1763, 1764, 1765, 1766, 1767, 1772, 1... | ['176', '7', '1', '0', '0', '0'] | 184 | [3, 0, 0, 1, 3, 3, 15, 28, 52, 66, 10, 3, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.671232567 | N[C@H](Cc1ccccc1)C(=O)O |
c075040fcfd60a2f2345e97dfee7c356512b6829d3932991c5b2a261ef8956e6 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 38 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 39 | null | null | null | 3 | -0.015659946 | -2.613282993 | -2.19e-16 | -2.733899169 | -4.11e-16 | -1.024780808 | 3.68e-16 | -0.244322203 | 4.070505431 | 753.6427098 | null | CN([*])[C@@H](Cc1ccccc1)C([*])=O |$;;_R1;;;;;;;;;;_R2;$| | null | 22.61880215 | 21.35546189 | 6.355461886 | 12.23482756 | 10.62494454 | 3.124944538 | 1.911079067 | 1.911079067 | 1.06368308 | 1.06368308 | 0.557962463 | 0.557962463 | N-methyl-L-phenylalanine | null | null | null | 73.28013809 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.56137834 | 177.1153641 | 1.769230769 | 2.461538462 | 3.0 | 0.363636364 | null | null | null | -1.15 | 13 | 162.127 | 39 | Me-Phe-OH | (2S)-2-(methylamino)-3-phenylpropanoic acid | 268665.2993 | 1.93503688 | 4.77363591 | 2.99306721 | 100.252027 | null | 11.92412683 | 0.301613353 | 11.92412683 | 0.136936033 | 0.78863237 | 0.136936033 | -4.002456538 | -0.301613353 | 1.3582 | 53.685 | 177.247 | null | null | null | Backbone | 0 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 2 | 0 | 6 | 0 | 0 | 0 | 70 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 30.21209354 | 25.88803019 | 10.96606845 | 14.24244381 | null | null | PEPTIDE | 6951135 | H | OH | - | null | null | null | null | null | 1 | null | 25.35591553 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 12.39081737 | 13.9516538 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 11.16746209 | 0.0 | 26.12482983 | 30.21209354 | 0.0 | 0.0 | 0 | null | null | meF | 20.31 | null | 113.9184273 | 0.0 | 11.13549446 | 0.0 | -1.312407407 | 0.0 | -9.429687343 | -6.09832294 | -7.546837443 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)Cc1ccccc1 | [38, 52, 53, 54, 55, 58, 59, 60, 61, 62, 64, 65, 66, 67, 68, 69, 70, 71, 72, 74, 76, 77, 78, 79, 81, 82, 83, 84, 85, 86, 87, 88, 90, 92, 94, 95, 96, 97, 98, 99, 102, 103, 104, 105, 106, 108, 109, 110, 111, 112, 113, 115, 116, 117, 119, 120, 121, 122, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138,... | ['817', '622', '135', '23', '0', '0'] | 1,597 | [4, 0, 0, 3, 24, 133, 209, 120, 405, 149, 367, 182, 1, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.647118106 | CN[C@@H](Cc1ccccc1)C(=O)O |
911d9bf9fd13c45990c8073dbd00dc42ce51558fbfd52575e8e324529038a7ac | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 39 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 40 | null | null | null | 4 | -0.015659946 | -2.613282993 | -2.19e-16 | -2.733899169 | -4.11e-16 | -1.024780808 | 3.68e-16 | -0.244322203 | 4.070505431 | 753.6427098 | null | CN([*])[C@H](Cc1ccccc1)C([*])=O |$;;_R1;;;;;;;;;;_R2;$| | null | 22.61880215 | 21.35546189 | 6.355461886 | 12.23482756 | 10.62494454 | 3.124944538 | 1.911079067 | 1.911079067 | 1.06368308 | 1.06368308 | 0.557962463 | 0.557962463 | N-methyl-D-phenylalanine | null | null | null | 73.28013809 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.56137834 | 177.1153641 | 1.769230769 | 2.461538462 | 3.0 | 0.363636364 | null | null | null | -1.15 | 13 | 162.127 | 40 | Me-D-Phe-OH | (2R)-2-(methylamino)-3-phenylpropanoic acid | 268665.2993 | 1.93503688 | 4.77363591 | 2.99306721 | 100.252027 | null | 11.92412683 | 0.301613353 | 11.92412683 | 0.136936033 | 0.78863237 | 0.136936033 | -4.002456538 | -0.301613353 | 1.3582 | 53.685 | 177.247 | null | null | null | Backbone | 0 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 2 | 0 | 6 | 0 | 0 | 0 | 70 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 30.21209354 | 25.88803019 | 10.96606845 | 14.24244381 | null | null | PEPTIDE | 6427037 | H | OH | - | null | null | null | null | null | 1 | null | 25.35591553 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 12.39081737 | 13.9516538 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 11.16746209 | 0.0 | 26.12482983 | 30.21209354 | 0.0 | 0.0 | 0 | null | null | Me_dF | 20.31 | null | 113.9184273 | 0.0 | 11.13549446 | 0.0 | -1.312407407 | 0.0 | -9.429687343 | -6.09832294 | -7.546837443 | 0.0 | 1.0 | null | null | CN(C)[C@@H](C=O)Cc1ccccc1 | [953, 954, 955, 956, 1026, 1113, 1118, 1861, 2282, 2283, 2284, 2285, 2286, 2287, 2329, 2367, 2368, 2369, 2370, 2371, 2372, 2374, 2375, 5666, 5667, 5668, 7218, 7220, 7224, 7250, 7262, 7264, 7265, 7268, 7269, 7289, 7326, 7327, 7329, 7332, 7349] | ['36', '5', '0', '0', '0', '0'] | 41 | [1, 0, 0, 1, 0, 2, 6, 9, 6, 11, 4, 1, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.647118106 | CN[C@H](Cc1ccccc1)C(=O)O |
16640541af3db841e26b65124a4eff0cfea2a52bedb85416ae056a9ed071632a | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 42 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 43 | null | null | null | 9 | 3.23e-17 | -2.551408873 | 0.103495218 | -2.749238521 | 1.107 | -0.976106626 | 11.28295551 | -0.244062655 | 3.996364073 | 778.4716312 | null | FC(F)(F)c1ccc(C[C@H](N[*])C([*])=O)cc1 |$;;;;;;;;;;;_R1;;_R2;;;$| | null | 22.61880215 | 19.4893553 | 7.489355305 | 12.23482756 | 9.665498046 | 3.71828445 | 2.435231338 | 2.435231338 | 1.360353036 | 1.360353036 | 0.711426518 | 0.711426518 | 4-(trifluoromethyl)-L-phenylalanine | null | null | null | 72.41154612 | 17.96578233 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 16.4901862 | 231.0870987 | 1.75 | 2.375 | 2.8125 | 0.363636364 | null | null | null | -1.36 | 16 | 219.121 | 43 | H-Phe(4-CF3)-OH | (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid | 279234.1111 | 3.837968239 | 5.115512289 | 3.341182435 | 108.3818068 | null | 13.01028406 | 0.415909837 | 13.01028406 | 0.415909837 | 0.889760842 | 0.310518303 | -5.352723647 | -0.310518303 | 2.0348 | 54.0597 | 231.217 | null | null | null | Backbone | 1 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 5 | 0 | 5 | 0 | 0 | 0 | 88 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 6.176298517 | 0.0 | 0.0 | 13.17124514 | 0.0 | 12.08483742 | 30.99704071 | 6.853792781 | 18.43513674 | null | null | PEPTIDE | 2761501 | H | OH | - | null | null | null | null | null | 1 | null | 34.45596852 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 18.56711589 | 6.9758269 | 35.29657781 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 13.17124514 | 0.0 | 0.0 | 19.25593153 | 17.3437606 | 0.0 | 26.2052471 | 24.16967483 | 1.411842078 | 0.0 | 0 | null | null | Phe(4-CF3) | 29.1 | null | 128.4186126 | 0.0 | 11.62375646 | -0.889760842 | -3.596313342 | 0.0 | -10.69159474 | -11.55486938 | -3.643164092 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1ccc(C(F)(F)F)cc1 | [741, 755, 757, 770, 772, 774, 775, 779, 790, 794, 1955, 1956, 1957, 1958, 1959, 1960, 1961, 1962, 1963, 1964, 1965, 1966, 1967, 1968, 1969, 1970, 1971, 1972, 1973, 1974, 1975, 1976, 1977, 1978, 2150, 7882, 7883, 7911, 7974] | ['38', '1', '0', '0', '0', '0'] | 39 | [0, 0, 0, 0, 2, 0, 1, 0, 25, 1, 4, 6, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.803235709 | N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O |
ce2569bf3bbe79b3e529dc6875196e61cc72a615463039060714c54552957001 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 43 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 44 | null | null | null | 3 | -1.12e-16 | -2.550067928 | 0.032553043 | -2.749163695 | 1.520111939 | -0.976107513 | 11.00728384 | -0.244062585 | 3.972164312 | 780.5918978 | null | [*]N[C@@H](Cc1ccc(cc1)N(=O)=O)C([*])=O |$_R1;;;;;;;;;;;;;;_R2;$| | null | 21.69615242 | 19.11917206 | 7.119172062 | 11.93418629 | 9.437306506 | 3.49009291 | 2.168188852 | 2.168188852 | 1.246257266 | 1.246257266 | 0.654378633 | 0.654378633 | 4-nitro-L-phenylalanine | null | null | null | 71.28249343 | 14.90885545 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 16.4901862 | 208.0847922 | 1.933333333 | 2.6 | 3.066666667 | 0.3 | null | null | null | -1.75 | 15 | 196.121 | 44 | H-Phe(4-NO2)-OH | (2S)-2-amino-3-(4-nitrophenyl)propanoic acid | 218518.2787 | 3.118640329 | 5.210302457 | 3.138584057 | 104.1732342 | null | 11.6444972 | 0.310518303 | 11.6444972 | 0.26894183 | 0.80271416 | 0.26894183 | -3.834461215 | -0.310518303 | 0.9242 | 55.7121 | 208.217 | null | null | null | Backbone | 1 | 5 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 1 | 5 | 0 | 6 | 0 | 0 | 0 | 80 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 5.687386275 | 0.0 | 10.11431827 | 0.0 | 0.0 | 0.0 | 12.08483742 | 18.91220329 | 18.9386302 | 17.7949963 | null | null | PEPTIDE | 13706 | H | OH | - | null | null | null | null | null | 1 | null | 26.20803443 | 11.94959844 | 0.0 | 5.309813353 | 0.0 | 12.39081737 | 6.9758269 | 39.84744459 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 5.687386275 | 0.0 | 0.0 | 24.17924258 | 11.16746209 | 10.11431827 | 20.64179561 | 24.16967483 | 1.411842078 | 0.0 | 0 | null | null | Phe(4-NO2) | 72.24 | null | 90.27038403 | 0.0 | 21.32161123 | 10.12151187 | -2.656405935 | 0.0 | -9.122265448 | -5.953245727 | -3.564923351 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1ccc([N+](=O)[O-])cc1 | [7078] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.443465167 | N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O |
c8f0df78dcce8d2e84ad600202b71b96c95246f335a0abd6da44e2f71c26955c | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 44 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 45 | null | null | null | 2 | -7.65e-17 | -2.551721888 | 0.038360856 | -2.749225995 | 0.539624396 | -0.97610672 | 10.42488307 | -0.244073844 | 3.996364073 | 776.1403524 | null | [*]N[C@@H](Cc1ccc(C(F)F)cc1)C([*])=O |$_R1;;;;;;;;;;;;;;_R2;$| | null | 22.61880215 | 20.11139083 | 7.111390832 | 12.23482756 | 9.976515809 | 3.529302214 | 2.197883077 | 2.197883077 | 1.265861918 | 1.265861918 | 0.664180959 | 0.664180959 | 4-(difluoromethyl)-L-phenylalanine | null | null | null | 72.63674398 | 13.57536728 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.86094475 | 213.0965205 | 1.8 | 2.466666667 | 2.933333333 | 0.363636364 | null | null | null | -1.29 | 15 | 200.123 | 45 | H-Phe(CHF2)-OH | (2S)-2-amino-3-[4-(difluoromethyl)phenyl]propanoic acid | 279234.1111 | 3.104422196 | 5.556767403 | 3.399102762 | 105.6212419 | null | 13.34361739 | 0.310518303 | 13.34361739 | 0.26334892 | 0.852723805 | 0.26334892 | -4.602723647 | -0.310518303 | 1.9536 | 54.0147 | 213.227 | null | null | null | Backbone | 1 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 4 | 0 | 6 | 0 | 0 | 0 | 82 | null | null | null | null | 10.10435054 | 10.41557135 | 0.0 | 0.0 | 6.401496384 | 0.0 | 0.0 | 8.780830095 | 0.0 | 0.0 | 24.16967483 | 18.91220329 | 12.41724427 | 12.87168525 | null | null | PEPTIDE | 79016552 | H | OH | - | null | null | null | null | null | 1 | null | 31.43631203 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 18.79231375 | 6.9758269 | 35.29657781 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 8.780830095 | 0.0 | 0.0 | 19.25593153 | 11.16746209 | 0.0 | 33.97750204 | 24.16967483 | 1.411842078 | 0.0 | 0 | null | null | Phe(CHF2) | 29.1 | null | 123.3947724 | 0.0 | 11.65375646 | -0.852723805 | -3.179646676 | 0.0 | -10.02971974 | -10.70660785 | -3.613164092 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1ccc(C(F)F)cc1 | [2245, 2246, 2247, 2248] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 3, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.757333786 | N[C@@H](Cc1ccc(C(F)F)cc1)C(=O)O |
ef540f79b3c2c94adabb669ffd8dc8c41c079cb23227d936f0194167036ff65f | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 45 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 46 | null | null | null | 6 | -8.48e-17 | -2.549391832 | 1.13e-16 | -2.74926449 | 0.78671909 | -0.976105942 | 11.05105363 | -0.244051978 | 3.8917726 | 692.788842 | null | Fc1ccc(C[C@@H](N[*])C([*])=O)cc1F |$;;;;;;;;_R1;;_R2;;;;$| | null | 20.11880215 | 17.61139083 | 6.611390832 | 11.02350269 | 8.726515809 | 3.279302214 | 2.065436742 | 2.065436742 | 1.176576203 | 1.176576203 | 0.625303738 | 0.625303738 | 3,4-difluoro-D-phenylalanine | null | null | null | 66.26381908 | 13.57536728 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.11942764 | 199.0808704 | 1.928571429 | 2.714285714 | 3.357142857 | 0.3 | null | null | null | -1.29 | 14 | 188.112 | 46 | H-D-Phe(3,4-diF)-OH | (2R)-2-amino-3-(3,4-difluorophenyl)propanoic acid | 94063.0856 | 3.100246549 | 4.810419341 | 2.599289677 | 96.4463588 | null | 13.68962077 | 0.310518291 | 13.68962077 | 0.158598771 | 0.834231859 | 0.158598771 | -3.860556028 | -0.310518291 | 1.2942 | 48.9737 | 199.2 | null | null | null | Backbone | 1 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 4 | 0 | 5 | 0 | 0 | 0 | 76 | null | null | null | null | 10.10435054 | 9.044812797 | 11.63444168 | 0.0 | 0.0 | 0.0 | 0.0 | 8.780830095 | 0.0 | 0.0 | 6.042418708 | 30.99704071 | 6.853792781 | 11.50092669 | null | null | PEPTIDE | 716298 | H | OH | - | null | null | null | null | null | 1 | null | 28.69479492 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 12.39081737 | 6.9758269 | 35.3251493 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 8.780830095 | 0.0 | 0.0 | 19.25593153 | 11.16746209 | 11.63444168 | 19.27103705 | 18.12725612 | 1.411842078 | 0.0 | 0 | null | null | dPhe(3,4-diF) | 29.1 | null | 108.1983466 | 0.0 | 11.52354812 | -0.834231859 | -1.49212963 | -3.994490308 | -8.38499811 | -6.028505763 | -3.570872425 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)Cc1ccc(F)c(F)c1 | [] | ['0', '0', '0', '0', '0', '0'] | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.740266238 | N[C@H](Cc1ccc(F)c(F)c1)C(=O)O |
0ae38611712b1d8ea4bcc7145b0ffa10424e8844495f956232d1a0aa1dbf0923 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 46 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 47 | null | null | null | 3 | -0.015659494 | -2.650303985 | -4.45e-16 | -2.756553967 | -4.08e-16 | -1.072940158 | -8.8e-16 | -0.248509052 | 4.182571216 | 857.5640015 | null | CCN([*])[C@@H](Cc1ccccc1)C([*])=O |$;;;_R1;;;;;;;;;;_R2;$| | null | 25.11880215 | 23.85546189 | 6.855461886 | 13.48482756 | 11.87494454 | 3.374944538 | 2.022882466 | 2.022882466 | 1.175486479 | 1.175486479 | 0.613864163 | 0.613864163 | N-ethyl-L-phenylalanine | null | null | null | 79.65306299 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 23.30289545 | 191.1310142 | 1.785714286 | 2.571428571 | 3.142857143 | 0.416666667 | null | null | null | -1.15 | 14 | 174.138 | 47 | Et-Phe-OH | (2S)-2-(ethylamino)-3-phenylpropanoic acid | 927645.6228 | 2.02512184 | 5.552892854 | 2.962644147 | 109.4269101 | null | 12.15074247 | 0.301613171 | 12.15074247 | 0.136945891 | 0.934465703 | 0.136945891 | -4.218081538 | -0.301613171 | 1.7483 | 58.302 | 191.274 | null | null | null | Backbone | 0 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 2 | 0 | 7 | 0 | 0 | 0 | 76 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 37.06398566 | 25.40906298 | 13.70758556 | 14.24244381 | null | null | PEPTIDE | 10566639 | H | OH | - | null | null | null | null | null | 1 | null | 28.09743264 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 19.24270949 | 13.47268658 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 30.65270095 | 11.16746209 | 0.0 | 35.71823906 | 30.21209354 | 0.0 | 0.0 | 0 | null | null | Et_Phe | 20.31 | null | 130.4265377 | 0.0 | 11.21627677 | 0.0 | -1.412322373 | 0.0 | -9.988180902 | -6.388600718 | -11.93704383 | 0.0 | 1.0 | null | null | CCN(C)[C@H](C=O)Cc1ccccc1 | [550, 554, 828, 7752, 7758, 7792, 7795, 7796, 7797] | ['9', '0', '0', '0', '0', '0'] | 9 | [0, 0, 0, 0, 0, 2, 1, 0, 3, 0, 1, 2, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.660783529 | CCN[C@@H](Cc1ccccc1)C(=O)O |
7215bf3c47f317ca6eaf6977b61de23f84b8513fc23cabf9c3315f70c1a5c949 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 47 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 48 | null | null | null | 4 | -0.015674893 | -2.63106847 | -3.3e-16 | -2.85112725 | -5.81e-16 | -1.018318887 | -1.34e-15 | -0.244128724 | 3.925362554 | 914.3284112 | null | [*]NCCN[C@@H](Cc1ccccc1)C([*])=O |$_R1;;;;;;;;;;;;;;_R2;$| | null | 26.69615242 | 25.30267548 | 7.302675481 | 14.42820323 | 12.49297853 | 3.598551336 | 2.022882466 | 2.022882466 | 1.11368308 | 1.11368308 | 0.61309154 | 0.61309154 | N-(2-aminoethyl)-L-phenylalanine | null | null | null | 85.01774754 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 24.75582106 | 206.1419132 | 1.733333333 | 2.533333333 | 3.2 | 0.416666667 | null | null | null | -1.19 | 15 | 188.145 | 48 | H2NEt-Phe-OH | (2S)-2-(2-aminoethylamino)-3-phenylpropanoic acid | 2640597.891 | 2.239569786 | 7.148010555 | 4.719246677 | 116.2878845 | null | 12.09046812 | 0.318488254 | 12.09046812 | 0.136736918 | 0.892372649 | 0.136736918 | -4.150502055 | -0.318488254 | 0.6056 | 61.9274 | 206.289 | null | null | null | Backbone | 2 | 3 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 2 | 3 | 0 | 8 | 0 | 0 | 0 | 82 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 30.21209354 | 18.91220329 | 25.33054637 | 14.24244381 | null | null | PEPTIDE | 13477633 | H | OH | - | null | null | null | null | null | 1 | null | 29.55035824 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 12.39081737 | 19.96954627 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.2496509 | 11.16746209 | 0.0 | 27.49558839 | 30.21209354 | 2.823684157 | 0.0 | 0 | null | null | H2NEt_Phe | 41.13 | null | 138.1054628 | 0.0 | 12.09046812 | -1.916838351 | -1.392349813 | 0.0 | -9.882713428 | -6.308769723 | -11.77859294 | 0.0 | 1.0 | null | null | CNCCN[C@H](C=O)Cc1ccccc1 | [2467] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.507014565 | NCCN[C@@H](Cc1ccccc1)C(=O)O |
1901debb6b7a73b8ed4f8edadb8bff214e551222e57f40a87789204e52f74b7a | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 48 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 49 | null | null | null | 2 | -2.01e-16 | -2.612877607 | -4.35e-17 | -2.733833536 | 3.36e-16 | -1.024779749 | 2.42e-15 | -0.244322203 | 4.070505431 | 758.9430998 | null | CN([*])[C@@H](Cc1cccc(Cl)c1)C([*])=O |$;;_R1;;;;;;;;;;;_R2;$| | null | 22.61880215 | 20.73342636 | 7.489355305 | 12.23482756 | 10.31392677 | 3.691891248 | 2.100061303 | 2.478025777 | 1.158174198 | 1.347156435 | 0.628830802 | 0.77056748 | N-methyl-3-chloro-L-phenylalanine | null | null | null | 72.2603527 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 30.79155968 | 211.0763917 | 1.928571429 | 2.714285714 | 3.357142857 | 0.363636364 | null | null | null | -0.86 | 14 | 197.58 | 49 | Me-Phe(3-Cl)-OH | (2S)-3-(3-chlorophenyl)-2-(methylamino)propanoic acid | 268665.2993 | 2.629136001 | 5.128229271 | 3.126635351 | 109.1503227 | null | 11.93801572 | 0.301613352 | 11.93801572 | 0.13693604 | 0.77049178 | 0.13693604 | -3.97776518 | -0.301613352 | 2.0116 | 58.695 | 211.692 | null | null | null | Backbone | 0 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 3 | 0 | 6 | 0 | 0 | 0 | 76 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 23.68577731 | 37.97286761 | 15.98870176 | 12.87168525 | null | null | PEPTIDE | 54398520 | H | OH | - | null | null | null | null | null | 1 | null | 23.98515697 | 17.86315205 | 0.0 | 4.899909731 | 0.0 | 12.39081737 | 13.9516538 | 34.75575964 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 11.60093989 | 31.13166816 | 11.16746209 | 0.0 | 24.75407128 | 24.16967483 | 5.022633314 | 0.0 | 0 | null | null | Me_Phe(3-Cl) | 20.31 | null | 106.6436112 | 5.681312699 | 11.16752394 | -0.825025983 | -1.256851852 | 0.0 | -8.069105804 | -6.044626795 | -7.519059666 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)Cc1cccc(Cl)c1 | [727, 747, 757, 764, 766, 768, 774, 775, 776, 777, 793, 876, 877, 879, 880, 881, 885, 888, 889, 890, 891, 892, 893, 896, 898, 903, 904, 908, 911, 912, 924, 1913, 1914, 1915, 1917, 1918, 1920, 1979, 1980, 1981, 1982, 1983, 1984, 1985, 1986, 1987, 1988, 1989, 1990, 1991, 1992, 1993, 1994, 1995, 1996, 1997, 2162, 2172, 21... | ['105', '8', '0', '0', '0', '0'] | 113 | [0, 0, 0, 1, 3, 9, 35, 13, 36, 5, 4, 7, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.710637857 | CN[C@@H](Cc1cccc(Cl)c1)C(=O)O |
b89dcef66b4c07302861fc2b225b4ed48c8223c3de427101e92515e668c1d07a | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 49 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 50 | null | null | null | 5 | -1.76e-16 | -2.613078099 | -7.81e-17 | -2.733871178 | 1.78e-16 | -1.024777224 | 9.9e-16 | -0.244322203 | 4.070505431 | 758.9430998 | null | CN([*])[C@@H](Cc1ccc(Cl)cc1)C([*])=O |$;;_R1;;;;;;;;;;;_R2;$| | null | 22.61880215 | 20.73342636 | 7.489355305 | 12.23482756 | 10.31392677 | 3.691891248 | 2.100061303 | 2.478025777 | 1.158174198 | 1.347156435 | 0.605208023 | 0.699699141 | N-methyl-4-chloro-L-phenylalanine | null | null | null | 72.2603527 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 30.79155968 | 211.0763917 | 1.785714286 | 2.428571429 | 2.928571429 | 0.363636364 | null | null | null | -0.86 | 14 | 197.58 | 50 | Me-Phe(4-Cl)-OH | (2S)-3-(4-chlorophenyl)-2-(methylamino)propanoic acid | 268665.2993 | 2.629136001 | 5.128229271 | 3.126635351 | 109.1503227 | null | 11.93510076 | 0.301613353 | 11.93510076 | 0.136936033 | 0.702935642 | 0.136936033 | -3.984315949 | -0.301613353 | 2.0116 | 58.695 | 211.692 | null | null | null | Backbone | 0 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 3 | 0 | 6 | 0 | 0 | 0 | 76 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 23.68577731 | 37.97286761 | 15.98870176 | 12.87168525 | null | null | PEPTIDE | 54210986 | H | OH | - | null | null | null | null | null | 1 | null | 23.98515697 | 17.86315205 | 0.0 | 4.899909731 | 0.0 | 12.39081737 | 13.9516538 | 34.75575964 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 11.60093989 | 31.13166816 | 11.16746209 | 0.0 | 24.75407128 | 24.16967483 | 5.022633314 | 0.0 | 0 | null | null | Me_Phe(4-Cl) | 20.31 | null | 106.743496 | 5.616091182 | 11.16035728 | -0.702935642 | -1.276851852 | 0.0 | -8.177746914 | -6.059742693 | -7.52488957 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)Cc1ccc(Cl)cc1 | [1998, 1999, 2000, 2001, 7894, 7942, 7943, 7946, 8013, 8014, 8016, 8031, 8035, 8036, 8038, 8039, 8040, 8041, 8043, 8044, 8059, 8061, 8062, 8063, 8072, 8073, 8074, 8075, 8076, 8077, 8079, 8080, 8081, 8083, 8084, 8085, 8086, 8087, 8088, 8089, 8090, 8091, 8092, 8093, 8369, 8370, 8371, 8372, 8373, 8374, 8375, 8376] | ['52', '0', '0', '0', '0', '0'] | 52 | [0, 0, 0, 0, 2, 12, 19, 5, 13, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.710637857 | CN[C@@H](Cc1ccc(Cl)cc1)C(=O)O |
abfcf2fd90e233e0e5bb35b884f08902b01c547c51c9b275071a7968a890a647 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 50 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 51 | null | null | null | 6 | -1.11e-16 | -2.492095382 | -5.58e-17 | -2.553623842 | 1.57e-16 | -0.999990899 | 3.64e-16 | -0.244322203 | 4.006299611 | 732.7607875 | null | CN([*])/C(=C\c1ccccc1)C([*])=O |$;;_R1;;;;;;;;;;_R2;$| | null | 20.77350269 | 19.35546189 | 6.355461886 | 11.52948576 | 9.624944538 | 3.124944538 | 1.911079067 | 1.911079067 | 1.06368308 | 1.06368308 | 0.557962463 | 0.557962463 | N-methyl-alpha,beta-didehydro-phenylalanine | null | null | null | 72.63843178 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.81986123 | 175.099714 | 1.538461538 | 2.230769231 | 2.769230769 | 0.181818182 | null | null | null | -1.57 | 13 | 162.127 | 51 | Me-Phe(a,b-dehydro)-OH | (Z)-2-(methylamino)-3-phenylprop-2-enoic acid | 139441.3391 | 2.08337723 | 4.454254544 | 2.745771107 | 96.75248293 | null | 11.64678886 | 0.375011676 | 11.64678886 | 0.165612088 | 0.418261999 | 0.165612088 | -3.461381685 | -0.375011676 | 1.788 | 54.17 | 175.231 | null | null | null | Backbone | 0 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 68 | null | null | null | null | 4.899909731 | 1.370758556 | 6.262212162 | 0.0 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 30.21209354 | 11.61552324 | 22.17620514 | 13.92159065 | null | null | PEPTIDE | 87195324 | H | OH | - | null | null | null | null | null | 1 | null | 22.61439841 | 12.31428391 | 0.0 | 4.899909731 | 0.0 | 0.0 | 13.9516538 | 41.47258434 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 25.11377569 | 4.794537184 | 0.0 | 23.38331272 | 35.90913285 | 0.0 | 6.052071746 | 0 | null | null | Me_Phe(a,b-dehydro) | 20.31 | null | 97.03127173 | 0.0 | 11.22852686 | 0.0 | -2.311453137 | 0.0 | -5.658972112 | -1.866609977 | -6.922763369 | 0.0 | 1.0 | null | null | CN(C)/C(C=O)=C\c1ccccc1 | [] | ['0', '0', '0', '0', '0', '0'] | 0 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.51533743 | CN/C(=C\c1ccccc1)C(=O)O |
09a9a550e5bf53db966a3da6ceb30057fcc74912708ef26b583cc66fcacfea75 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 53 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 54 | null | null | null | 2 | -1.96e-16 | -2.56271225 | -1.08e-16 | -2.657432369 | 6.21e-16 | -0.991541733 | 10.26663703 | -0.243293918 | 3.883718041 | 685.8230398 | null | [*]N(CC([*])=O)Cc1ccc(Cl)cc1 |$_R1;;;;_R2;;;;;;;;;$| | null | 20.11880215 | 18.23342636 | 6.989355305 | 10.98482756 | 9.063926775 | 3.441891248 | 1.850061303 | 2.228025777 | 0.975544861 | 1.164527098 | 0.538545054 | 0.633036172 | N-(4-chlorobenzyl)-glycine | null | null | null | 65.8874278 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 28.05004256 | 197.0607417 | 1.769230769 | 2.461538462 | 3.0 | 0.3 | null | null | null | -0.86 | 13 | 185.569 | 54 | Bn(4-Cl)-Gly-OH | 2-[(4-chlorophenyl)methylamino]acetic acid | 80852.85731 | 2.585321375 | 4.997000012 | 3.572485885 | 99.97543958 | null | 11.23383934 | 0.301950387 | 11.23383934 | 0.133477731 | 0.568917234 | 0.133477731 | -3.641223191 | -0.301950387 | 1.9707 | 53.85 | 197.665 | null | null | null | Backbone | 0 | 2 | null | G | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 3 | 0 | 5 | 0 | 0 | 0 | 70 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 23.68577731 | 24.62411581 | 18.37328578 | 14.72141102 | null | null | PEPTIDE | 413853 | H | OH | - | null | null | null | null | null | 1 | null | 21.24363986 | 17.86315205 | 0.0 | 4.899909731 | 0.0 | 6.496859684 | 13.47268658 | 34.75575964 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 11.60093989 | 24.63480848 | 11.29139687 | 0.0 | 22.01255417 | 24.16967483 | 5.022633314 | 0.0 | 0 | null | null | Bn(4-Cl)_Gly | 20.31 | null | 90.57693307 | 5.599761826 | 10.6649221 | -0.630035378 | -1.117453704 | 0.0 | -3.771714223 | -2.058593859 | -10.73604206 | 0.0 | 1.0 | null | null | CN(CC=O)Cc1ccc(Cl)cc1 | [1334, 1335, 1336, 1337, 1338, 1339, 1340, 1341, 1342, 1343, 1344, 1345, 1346, 1347, 1348, 1349, 1350, 1351, 1352, 1353, 1354, 1355, 1356, 1357, 1358, 1359, 1360, 1361, 1362, 1363, 1364, 1365, 1366, 1367, 1368, 1369, 1370, 1371, 1372, 1373] | ['40', '0', '0', '0', '0', '0'] | 40 | [3, 2, 1, 5, 5, 3, 1, 5, 8, 7, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.688368761 | O=C(O)CNCc1ccc(Cl)cc1 |
ee4cc5c5a44038238ca077dabfc613f13002902e39d1235c0949ff352b37b248 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 54 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 55 | null | null | null | 3 | -1.42e-16 | -2.562742242 | -1.19e-16 | -2.65740414 | 3.68e-17 | -0.991548189 | 1.69e-15 | -0.243305234 | 3.901448022 | 699.6105353 | null | Oc1ccc(CN([*])CC([*])=O)cc1 |$;;;;;;;_R1;;;_R2;;;$| | null | 20.82590893 | 19.26371018 | 6.263710176 | 11.52283236 | 9.487316974 | 3.079068684 | 1.865203212 | 1.865203212 | 0.983115816 | 0.983115816 | 0.542330531 | 0.542330531 | N-(4-hydroxybenzyl)-glycine | null | null | null | 66.61430632 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 17.88030233 | 179.0946287 | 1.846153846 | 2.615384615 | 3.153846154 | 0.3 | null | null | null | -1.35 | 13 | 166.115 | 55 | Bn(4-OH)-Gly-OH | 2-[(4-hydroxyphenyl)methylamino]acetic acid | 135281.5474 | 2.174659637 | 4.620925695 | 3.253517439 | 95.95804786 | null | 11.25647937 | 0.507966632 | 11.25647937 | 0.293092071 | 0.603320578 | 0.293092071 | -3.677970876 | -0.507966632 | 1.0229 | 50.5048 | 179.219 | null | null | null | Backbone | 1 | 3 | null | G | 0 | 0 | 0 | 1 | 0 | 1 | 3 | 1 | 3 | 0 | 6 | 0 | 0 | 0 | 70 | null | null | null | null | 9.903345375 | 13.38248255 | 0.0 | 0.0 | 1.431199657 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 12.08483742 | 24.62411581 | 13.35065247 | 14.72141102 | null | null | PEPTIDE | 15384589 | H | OH | - | null | null | null | null | null | 1 | null | 26.35244805 | 6.262212162 | 1.431199657 | 4.899909731 | 0.0 | 6.496859684 | 13.47268658 | 29.73312632 | 0 | 5.749511833 | null | null | null | null | null | null | null | 0.0 | 0.0 | 5.749511833 | 0.0 | 31.17481633 | 11.29139687 | 0.0 | 22.01255417 | 24.16967483 | 0.0 | 0.0 | 0 | null | null | Bn(4-OH)_Gly | 40.54 | null | 97.52508709 | 0.0 | 10.6531588 | 3.967982148 | -1.185601852 | -0.847627971 | -4.242856198 | -2.084382611 | -10.86909273 | 0.0 | 1.0 | null | null | CN(CC=O)Cc1ccc(O)cc1 | [1035, 1037, 1038, 1039, 1040] | ['5', '0', '0', '0', '0', '0'] | 5 | [0, 0, 0, 0, 0, 0, 0, 1, 1, 3, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.701485426 | O=C(O)CNCc1ccc(O)cc1 |
8a4f3d618bb6a0aeabb243381b4729976ba99a263c5a4780660a0abb41af2cad | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 55 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 56 | null | null | null | 6 | -0.126027479 | -2.665226159 | -0.102720252 | -2.719941832 | -3.38e-16 | -1.127800383 | -5.99e-16 | -0.248435765 | 6.567826041 | 487.0314853 | null | CCCCN([*])CC([*])=O |$;;;;;_R1;;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.05940108 | 9.374944538 | 1.874944538 | 0.911079067 | 0.911079067 | 0.387652044 | 0.387652044 | 0.157446945 | 0.157446945 | N-butyl-glycine | null | null | null | 50.72941008 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.56137834 | 129.1153641 | 2.0 | 2.888888889 | 3.444444444 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 56 | Bu-Gly-OH | 2-(butylamino)acetic acid | 23422.65294 | 0.981049145 | 5.761061599 | 5.501919994 | 77.92481699 | null | 11.07984186 | 0.301950615 | 11.07984186 | 0.133465033 | 0.938587963 | 0.133465033 | -4.1425 | -0.301950615 | 0.9172 | 38.469 | 129.203 | null | null | null | Backbone | 0 | 2 | null | G | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 13.22481702 | 19.84561149 | 16.44910267 | 9.238376797 | null | null | PEPTIDE | 413376 | H | OH | - | null | null | null | null | null | 0 | null | 25.35591553 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 19.59774192 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 0.0 | 40.15912026 | 0.0 | 0.0 | 0.0 | 0 | null | null | Bu_Gly | 20.31 | null | 108.9034431 | 0.0 | 10.1412539 | 0.0 | 0.0 | 0.0 | 0.0 | -10.28786376 | -15.59016652 | 0.0 | 1.0 | null | null | CCCCN(C)CC=O | [1905, 1907, 1910, 1912, 1913, 1914, 1915, 1916, 1917, 1918, 1919, 1920, 1921, 1923, 1924, 2159, 2161, 2165, 2167, 2168, 2171, 2172, 2173, 2175, 2192, 2195, 2216, 2218, 2225, 2226, 2227, 2238, 2252, 2255, 2256, 2257, 2259, 2260, 2261, 2262, 2263, 2269, 2274, 7859, 7892, 7895, 7908, 7939, 7999, 8002, 8007, 8019, 8021, 8... | ['60', '3', '0', '0', '0', '0'] | 63 | [0, 0, 0, 1, 4, 10, 14, 2, 27, 5, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.514310517 | CCCCNCC(=O)O |
6b76afeaf9149f43a26592b401d96ebef21d3c040f3a70ef727a1d43cde8a06d | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 56 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 57 | null | null | null | 2 | -0.125784136 | -2.686974697 | -0.102720193 | -2.746185264 | -3.42e-16 | -1.129108401 | -1.39e-15 | -0.247393141 | 6.841991445 | 469.5217103 | null | CC(C)CN([*])CC([*])=O |$;;;;;_R1;;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.05940108 | 9.374944538 | 1.874944538 | 1.036079067 | 1.036079067 | 0.381053743 | 0.381053743 | 0.185397795 | 0.185397795 | N-isobutyl-glycine | null | null | null | 50.72941008 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.56137834 | 129.1153641 | 2.111111111 | 2.888888889 | 3.333333333 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 57 | iBu-Gly-OH | 2-(2-methylpropylamino)acetic acid | 22093.28948 | 0.981049145 | 4.503290913 | 5.501919994 | 77.92481699 | null | 11.11745465 | 0.301950614 | 11.11745465 | 0.133465199 | 0.964212963 | 0.133465199 | -4.213333333 | -0.301950614 | 0.7731 | 38.399 | 129.203 | null | null | null | Backbone | 0 | 2 | null | G | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 13.70378423 | 12.86978459 | 22.94596236 | 9.238376797 | null | null | PEPTIDE | 10261121 | H | OH | - | null | null | null | null | null | 0 | null | 25.35591553 | 6.262212162 | 0.0 | 4.899909731 | 5.893957685 | 13.70378423 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 5.893957685 | 34.26516258 | 0.0 | 0.0 | 0.0 | 0 | null | null | iBu_Gly | 20.31 | null | 109.2466582 | 0.0 | 10.15324169 | 0.0 | 0.0 | -4.134722222 | 0.0 | -2.249135488 | -19.84937547 | 0.0 | 1.0 | null | null | CC(C)CN(C)CC=O | [1032, 1033, 1034, 1036, 1037, 1038, 1039, 1040, 1214, 1215, 1216, 1217, 1218, 1219, 1220, 1221, 1222, 1223, 1224, 1225, 1226, 1227, 1228, 1229, 1230, 1231, 1232, 1233, 1234, 1235, 1236, 1237, 1238, 1239, 1240, 1241, 1242, 1243, 1244, 1245, 1246, 1247, 1248, 1249, 1250, 1251, 1252, 1253, 2489, 2505, 5600, 5604, 5610, 5... | ['123', '2', '0', '1', '0', '0'] | 126 | [3, 0, 3, 1, 6, 7, 22, 24, 33, 20, 5, 2, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.522545889 | CC(C)CNCC(=O)O |
da85d2a34d158f5e5435d40ef0706ee2ce37fa7570095c3c07bf2d7a60906b8b | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 57 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 58 | null | null | null | 5 | -0.126192155 | -2.599582889 | -0.102720287 | -2.700803684 | -5.87e-16 | -1.075787367 | -6.36e-16 | -0.248515756 | 5.922236686 | 327.3057236 | null | CCN([*])CC([*])=O |$;;;_R1;;;_R2;$| | null | 15.15470054 | 14.35546189 | 3.355461886 | 7.559401077 | 6.874944538 | 1.374944538 | 0.661079067 | 0.661079067 | 0.269250344 | 0.269250344 | 0.073594396 | 0.073594396 | N-ethyl-glycine | null | null | null | 37.98356028 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.07834412 | 101.084064 | 2.285714286 | 3.142857143 | 3.571428571 | 0.8 | null | null | null | -0.37 | 7 | 90.061 | 58 | Et-Gly-OH | 2-(ethylamino)acetic acid | 1888.677171 | 0.75988141 | 3.807619893 | 3.460665815 | 59.57505076 | null | 10.77689342 | 0.301950617 | 10.77689342 | 0.133464866 | 0.712962963 | 0.133464866 | -3.640416667 | -0.301950617 | 0.137 | 29.235 | 101.149 | null | null | null | Backbone | 0 | 2 | null | G | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 42 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 6.851892117 | 13.47268658 | 10.96606845 | 9.238376797 | null | null | PEPTIDE | 316542 | H | OH | - | null | null | null | null | null | 0 | null | 19.8728813 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 6.851892117 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 0.0 | 21.93023624 | 0.0 | 0.0 | 0.0 | 0 | null | null | Et_Gly | 20.31 | null | 76.93981954 | 0.0 | 10.06393046 | 0.0 | 0.0 | 0.0 | 0.0 | -2.049305556 | -14.28777778 | 0.0 | 1.0 | null | null | CCN(C)CC=O | [1134, 1135, 1136, 1137, 1138, 1139, 1140, 1141, 1142, 1143, 1144, 1145, 1146, 1147, 1148, 1149, 1150, 1151, 1152, 1153, 1154, 1155, 1156, 1157, 1158, 1159, 1160, 1161, 1162, 1163, 1164, 1165, 1166, 1167, 1168, 1169, 1170, 1171, 1172, 1173, 1534, 1535, 1536, 1538, 1541, 1542, 1552, 1553, 1554, 1556, 1559, 1560, 1570, 1... | ['215', '0', '0', '0', '0', '0'] | 215 | [6, 0, 4, 6, 18, 17, 31, 28, 36, 57, 12, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.471086627 | CCNCC(=O)O |
6c24f577f73be073cab119d36dd95efc989ab9760088ebbf2ba80e727b76a4e0 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 58 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 59 | null | null | null | 5 | -0.12491605 | -2.619258721 | -0.0342448 | -2.744905397 | -1.25e-16 | -1.0794838 | -2.8e-17 | -0.248273949 | 6.239443439 | 504.9897113 | null | CCOCCN([*])CC([*])=O |$;;;;;;_R1;;;_R2;$| | null | 20.86180732 | 19.76371018 | 4.763710176 | 10.51650786 | 9.533192829 | 2.033192829 | 0.967265285 | 0.967265285 | 0.416955963 | 0.416955963 | 0.167575234 | 0.167575234 | N-(2-ethoxyethyl)-glycine | null | null | null | 51.10153077 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 20.56137834 | 145.1102787 | 2.0 | 2.9 | 3.5 | 0.857142857 | null | null | null | -0.41 | 10 | 130.082 | 59 | EtOEt-Gly-OH | 2-(2-ethoxyethylamino)acetic acid | 34287.33764 | 1.271595707 | 6.706414435 | 5.721752306 | 83.03836222 | null | 11.07771979 | 0.380409266 | 11.07771979 | 0.133466435 | 0.918719766 | 0.133466435 | -4.08625 | -0.380409266 | 0.1536 | 40.054 | 145.202 | null | null | null | Backbone | 0 | 3 | null | G | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 8 | 0 | 0 | 0 | 60 | null | null | null | null | 9.531400138 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 0.0 | 13.82771902 | 24.02191338 | 21.28039626 | null | null | PEPTIDE | 43465734 | H | OH | - | null | null | null | null | null | 0 | null | 30.09277848 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 6.851892117 | 33.08751675 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 44.24963865 | 9.531400138 | 0.0 | 27.41327046 | 0.0 | 0.0 | 0.0 | 0 | null | null | EtOEt_Gly | 29.54 | null | 111.9105683 | 0.0 | 10.15900002 | 0.0 | 0.0 | 0.0 | 0.0 | -2.220248528 | -23.18265314 | 0.0 | 1.0 | null | null | CCOCCN(C)CC=O | [2189, 2190, 2191, 2192] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 0, 0, 0, 3, 0, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.393488948 | CCOCCNCC(=O)O |
9daf80130acea45bba88919c7e29486f27e25547418ac9b6acbd5c2284ded1c6 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 59 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 60 | null | null | null | 5 | -0.125027852 | -2.599708097 | -0.102720279 | -2.738714647 | -1.97e-16 | -1.058359302 | -3.27e-16 | -0.243303527 | 5.99762415 | 349.4849327 | null | [*]N(CCO)CC([*])=O |$_R1;;;;;;;_R2;$| | null | 15.86180732 | 14.76371018 | 3.763710176 | 8.120061249 | 6.987316974 | 1.579068684 | 0.76314114 | 0.76314114 | 0.314893891 | 0.314893891 | 0.119237943 | 0.119237943 | Petalonine | null | null | null | 37.69065341 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 15.13878522 | 117.0789786 | 2.375 | 3.25 | 3.75 | 0.8 | null | null | null | -0.41 | 8 | 106.06 | 60 | HOCOCH2-Gly-ol | 2-(2-hydroxyethylamino)acetic acid | 3632.531274 | 1.065322075 | 4.741745068 | 3.768890877 | 64.45595477 | null | 10.83875567 | 0.395044548 | 10.83875567 | 0.210103351 | 0.739212963 | 0.210103351 | -3.708125 | -0.395044548 | -0.8906 | 30.6468 | 117.148 | null | null | null | Backbone | 1 | 3 | null | G | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 9.903345375 | 7.632970719 | 0.0 | 1.431199657 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 0.0 | 6.9758269 | 13.35065247 | 18.53887915 | null | null | PEPTIDE | 225935 | H | OH | - | null | null | null | null | null | 0 | null | 23.61093094 | 6.262212162 | 1.431199657 | 4.899909731 | 0.0 | 0.0 | 26.52853151 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 44.23066125 | 4.794537184 | 0.0 | 13.70758556 | 0.0 | 0.0 | 0.0 | 0 | null | null | HOCOCH2_Gly_ol | 40.54 | null | 77.19730773 | 0.0 | 10.09954271 | 3.430968443 | 0.0 | 0.0 | 0.0 | -2.0756661 | -14.48548611 | 0.0 | 1.0 | null | null | CN(CC=O)CCO | [7361, 7368, 7375] | ['3', '0', '0', '0', '0', '0'] | 3 | [0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.485486857 | O=C(O)CNCCO |
cabfad171ee6a751305dd3a1de1078c8a9f2d4e5c43377a8b96fa9c330decf2a | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 61 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 62 | null | null | null | 8 | -0.126026955 | -2.675450366 | -0.102720292 | -2.760271555 | -2.28e-16 | -1.086214642 | -4.07e-16 | -0.243396903 | 6.688789473 | 537.2065733 | null | [*]N(CCCCN)CC([*])=O |$_R1;;;;;;;;;_R2;$| | null | 21.73205081 | 20.80267548 | 4.802675481 | 11.00277675 | 9.992978527 | 2.098551336 | 1.022882466 | 1.022882466 | 0.443553743 | 0.443553743 | 0.185397795 | 0.185397795 | N-(4-aminobutyl)glycine | null | null | null | 56.09409462 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 22.01430394 | 144.1262631 | 2.0 | 2.9 | 3.5 | 0.857142857 | null | null | null | -0.41 | 10 | 128.09 | 62 | NH2Bu-Gly-OH | 2-(4-aminobutylamino)acetic acid | 62450.20072 | 1.170274865 | 6.706414435 | 5.721752306 | 84.78579145 | null | 11.1568789 | 0.330472666 | 11.1568789 | 0.133465033 | 0.897944854 | 0.133465033 | -4.230833333 | -0.330472666 | -0.144 | 41.8494 | 144.218 | null | null | null | Backbone | 2 | 3 | null | G | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 8 | 0 | 0 | 0 | 60 | null | null | null | null | 10.51425416 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 0.0 | 32.71539607 | 15.07834412 | 9.238376797 | null | null | PEPTIDE | 10909707 | H | OH | - | null | null | null | null | null | 0 | null | 26.80884113 | 6.262212162 | 0.0 | 4.899909731 | 5.719716976 | 12.7458498 | 26.46640595 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.719716976 | 0.0 | 0.0 | 0.0 | 37.62852785 | 4.794537184 | 0.0 | 31.93646959 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | NH2Bu_Gly | 46.33 | null | 117.3304054 | 0.0 | 10.17917529 | 0.0 | -0.897944854 | 0.0 | 0.0 | -10.57120995 | -15.87375921 | 0.0 | 1.0 | null | null | CN(CC=O)CCCCN | [7360, 7367, 7374] | ['3', '0', '0', '0', '0', '0'] | 3 | [1, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.416559668 | NCCCCNCC(=O)O |
cacd7a44e16a6cc7fd00bd9d48824722943cf2cf7269fac416601351b5f716ea | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 62 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 63 | null | null | null | 5 | -0.1260331 | -2.638083219 | -0.102720262 | -2.714185784 | -3.15e-16 | -1.106768187 | -1.85e-15 | -0.248329594 | 6.285543822 | 405.8649976 | null | CCCN([*])CC([*])=O |$;;;;_R1;;;_R2;$| | null | 17.65470054 | 16.85546189 | 3.855461886 | 8.809401077 | 8.124944538 | 1.624944538 | 0.786079067 | 0.786079067 | 0.325152044 | 0.325152044 | 0.129496096 | 0.129496096 | N-propyl-glycine | null | null | null | 44.35648518 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.81986123 | 115.099714 | 2.125 | 3.0 | 3.5 | 0.833333333 | null | null | null | -0.37 | 8 | 102.072 | 63 | Pr-Gly-OH | 2-(propylamino)acetic acid | 6703.397797 | 0.870384194 | 4.780829563 | 3.807619893 | 68.74993387 | null | 10.94717404 | 0.301950615 | 10.94717404 | 0.133465032 | 0.838587963 | 0.133465032 | -3.926875 | -0.301950615 | 0.5271 | 33.852 | 115.176 | null | null | null | Backbone | 0 | 2 | null | G | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 6 | 0 | 0 | 0 | 48 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 6.851892117 | 19.84561149 | 13.70758556 | 9.238376797 | null | null | PEPTIDE | 414243 | H | OH | - | null | null | null | null | null | 0 | null | 22.61439841 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 13.22481702 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 0.0 | 31.04467825 | 0.0 | 0.0 | 0.0 | 0 | null | null | Pr_Gly | 20.31 | null | 92.80678052 | 0.0 | 10.10858607 | 0.0 | 0.0 | 0.0 | 0.0 | -5.971442744 | -15.02725718 | 0.0 | 1.0 | null | null | CCCN(C)CC=O | [548, 549, 551, 552, 553, 555, 804, 832, 1174, 1175, 1176, 1177, 1178, 1179, 1180, 1181, 1182, 1183, 1184, 1185, 1186, 1187, 1188, 1189, 1190, 1191, 1192, 1193, 1194, 1195, 1196, 1197, 1198, 1199, 1200, 1201, 1202, 1203, 1204, 1205, 1206, 1207, 1208, 1209, 1210, 1211, 1212, 1213, 1904, 1906, 1911, 1972, 1977, 2019, 202... | ['673', '4', '0', '0', '0', '0'] | 677 | [22, 0, 1, 0, 7, 22, 40, 79, 230, 200, 72, 4, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.497939899 | CCCNCC(=O)O |
6d77403be147149321c7c34691815f48c5ed4404f729768b443d83ffb16b4532 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 64 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 65 | null | null | null | 3 | -0.016351917 | -2.64667676 | -3.94e-16 | -2.722532126 | -3.42e-16 | -1.04609188 | -8.41e-17 | -0.24338738 | 3.947821103 | 859.0737765 | null | [*]N(CCCc1ccccc1)CC([*])=O |$_R1;;;;;;;;;;;;;_R2;$| | null | 25.11880215 | 23.85546189 | 6.855461886 | 13.48482756 | 11.87494454 | 3.374944538 | 1.911079067 | 1.911079067 | 1.012652044 | 1.012652044 | 0.532446945 | 0.532446945 | N-(3-phenylpropyl)-glycine | null | null | null | 79.65306299 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 23.30289545 | 191.1310142 | 1.642857143 | 2.428571429 | 3.071428571 | 0.416666667 | null | null | null | -1.15 | 14 | 174.138 | 65 | PhPr-Gly-OH | 2-(3-phenylpropylamino)acetic acid | 944001.3161 | 2.02512184 | 6.325937829 | 4.190286001 | 109.4269101 | null | 11.36863515 | 0.301950615 | 11.36863515 | 0.133465034 | 0.921158352 | 0.133465034 | -4.203514857 | -0.301950615 | 1.7499 | 58.324 | 191.274 | null | null | null | Backbone | 0 | 2 | null | G | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 2 | 0 | 7 | 0 | 0 | 0 | 76 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 30.21209354 | 31.78198788 | 12.33682701 | 16.09216958 | null | null | PEPTIDE | 18618269 | H | OH | - | null | null | null | null | null | 1 | null | 28.09743264 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 12.7458498 | 19.96954627 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 11.16746209 | 0.0 | 35.23927185 | 30.21209354 | 0.0 | 0.0 | 0 | null | null | PhPr_Gly | 20.31 | null | 130.6187278 | 0.0 | 10.4474768 | 0.0 | -1.337381425 | 0.0 | -5.536195975 | -10.23008847 | -12.04587208 | 0.0 | 1.0 | null | null | CN(CC=O)CCCc1ccccc1 | [1142, 1152, 1161, 1170, 1182, 1192, 1201, 1210, 1222, 1232, 1241, 1250, 1262, 1272, 1281, 1290, 1302, 1312, 1321, 1330, 1342, 1352, 1361, 1370, 1382, 1392, 1401, 1410, 1422, 1432, 1441, 1450, 1462, 1472, 1481, 1490, 1502, 1512, 1521, 1530, 1848, 1849, 1850, 1851, 1852, 1853, 1854, 1860, 1861] | ['49', '0', '0', '0', '0', '0'] | 49 | [4, 2, 2, 2, 2, 4, 3, 7, 8, 12, 3, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.638415733 | O=C(O)CNCCCc1ccccc1 |
5f9bc3d9456df09f4b0324794650bda63790bb89e8ebbbd9fd16fabefcd25d85 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 65 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 66 | null | null | null | 2 | -0.125766411 | -2.823942711 | -0.10272009 | -2.788815159 | -6.43e-16 | -1.171508434 | -8.98e-16 | -0.243445634 | 4.210670117 | 719.2776773 | null | [*]N(CC1CCCCC1)CC([*])=O |$_R1;;;;;;;;;;;_R2;$| | null | 25.65470054 | 24.85546189 | 5.855461886 | 13.05940108 | 12.37494454 | 2.874944538 | 1.661079067 | 1.661079067 | 0.881053743 | 0.881053743 | 0.491299494 | 0.491299494 | N-cyclohexylmethyl-glycine | null | null | null | 68.89025035 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 26.04441257 | 169.1466642 | 1.833333333 | 2.583333333 | 3.166666667 | 0.9 | null | null | null | -0.37 | 12 | 150.116 | 66 | cHexCH2-Gly-OH | 2-(cyclohexylmethylamino)acetic acid | 584276.4212 | 1.400722969 | 5.306328435 | 3.350882708 | 101.6336942 | null | 11.44439523 | 0.301950614 | 11.44439523 | 0.133465202 | 1.099161943 | 0.133465202 | -4.552916667 | -0.301950614 | 1.6974 | 50.136 | 169.268 | null | null | null | Backbone | 0 | 2 | null | G | 1 | 0 | 1 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 5 | 1 | 0 | 1 | 70 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 19.1187747 | 25.61563439 | 28.42899658 | 9.238376797 | null | null | PEPTIDE | 17901913 | H | OH | - | null | null | null | null | null | 1 | null | 30.83894975 | 6.262212162 | 0.0 | 4.899909731 | 5.893957685 | 31.86462451 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 5.893957685 | 57.90903707 | 0.0 | 0.0 | 0.0 | 0 | null | null | cHexCH2_Gly | 20.31 | null | 147.3237204 | 0.0 | 10.34523329 | 0.0 | 0.0 | -4.538888889 | 0.0 | -23.44288933 | -12.77050879 | 0.0 | 1.0 | null | null | CN(CC=O)CC1CCCCC1 | [1137, 1148, 1157, 1167, 1177, 1188, 1197, 1207, 1217, 1228, 1237, 1247, 1257, 1268, 1277, 1287, 1297, 1308, 1317, 1327, 1337, 1348, 1357, 1367, 1377, 1388, 1397, 1407, 1417, 1428, 1437, 1447, 1457, 1468, 1477, 1487, 1497, 1508, 1517, 1527, 1535, 1539, 1541, 1544, 1547, 1550, 1553, 1557, 1559, 1562, 1565, 1568, 1571, 1... | ['148', '0', '0', '0', '0', '0'] | 148 | [2, 1, 4, 2, 3, 7, 9, 14, 30, 55, 21, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.596924832 | O=C(O)CNCC1CCCCC1 |
6fc6bc16580ded39a4991df4884e44eb217865e8a826dad23b3b3d5564633d51 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 66 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 67 | null | null | null | 4 | -0.126019882 | -2.704434388 | -0.102720239 | -2.735538374 | -1.45e-16 | -1.145952554 | -6.86e-16 | -0.247487194 | 7.040840655 | 552.9531541 | null | CC(C)CCN([*])CC([*])=O |$;;;;;;_R1;;;_R2;$| | null | 22.65470054 | 21.85546189 | 4.855461886 | 11.30940108 | 10.62494454 | 2.124944538 | 1.161079067 | 1.161079067 | 0.450152044 | 0.450152044 | 0.185397795 | 0.185397795 | N-(3-methylbutyl)-glycine | null | null | null | 57.10233498 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 23.30289545 | 143.1310142 | 2.0 | 2.8 | 3.3 | 0.875 | null | null | null | -0.37 | 10 | 126.094 | 67 | isoamyl-Gly-OH | 2-(3-methylbutylamino)acetic acid | 76659.55251 | 1.091819046 | 5.417604503 | 5.761061599 | 87.0997001 | null | 11.21250968 | 0.301950615 | 11.21250968 | 0.133465034 | 1.038587963 | 0.133465034 | -4.395138889 | -0.301950615 | 1.1632 | 43.016 | 143.23 | null | null | null | Backbone | 0 | 2 | null | G | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 8 | 0 | 0 | 0 | 60 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 13.70378423 | 25.73956917 | 19.19061979 | 9.238376797 | null | null | PEPTIDE | 90201 | H | OH | - | null | null | null | null | null | 0 | null | 28.09743264 | 6.262212162 | 0.0 | 4.899909731 | 5.893957685 | 20.07670914 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 5.893957685 | 43.37960459 | 0.0 | 0.0 | 0.0 | 0 | null | null | isoamyl_Gly | 20.31 | null | 125.5730223 | 0.0 | 10.17392172 | 0.0 | 0.0 | -4.262743292 | 0.0 | -6.703798186 | -20.36373583 | 0.0 | 1.0 | null | null | CC(C)CCN(C)CC=O | [2169, 2174, 7904, 7905, 7945, 8006, 8065] | ['7', '0', '0', '0', '0', '0'] | 7 | [0, 0, 0, 0, 0, 0, 1, 0, 5, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.538247094 | CC(C)CCNCC(=O)O |
56837a2f2c3fd4d041190aa11ebb0fc112b3c17123fb2181438f4902d50c9eab | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 67 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 68 | null | null | null | 8 | -0.126027104 | -2.684947999 | -0.10272024 | -2.722429299 | -2.2e-16 | -1.140319337 | -1.31e-15 | -0.248419989 | 6.796459069 | 570.4629291 | null | CCCCCN([*])CC([*])=O |$;;;;;;_R1;;;_R2;$| | null | 22.65470054 | 21.85546189 | 4.855461886 | 11.30940108 | 10.62494454 | 2.124944538 | 1.036079067 | 1.036079067 | 0.450152044 | 0.450152044 | 0.188696945 | 0.188696945 | N-pentyl-glycine | null | null | null | 57.10233498 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 23.30289545 | 143.1310142 | 1.8 | 2.7 | 3.3 | 0.875 | null | null | null | -0.37 | 10 | 126.094 | 68 | pentyl-Gly-OH | 2-(pentylamino)acetic acid | 80948.32091 | 1.091819046 | 6.745874855 | 5.761061599 | 87.0997001 | null | 11.18613816 | 0.301950615 | 11.18613816 | 0.133465033 | 1.018094766 | 0.133465033 | -4.324305556 | -0.301950615 | 1.3073 | 43.086 | 143.23 | null | null | null | Backbone | 0 | 2 | null | G | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 8 | 0 | 0 | 0 | 60 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 19.59774192 | 19.84561149 | 19.19061979 | 9.238376797 | null | null | PEPTIDE | 414247 | H | OH | - | null | null | null | null | null | 0 | null | 28.09743264 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 25.97066682 | 19.96954627 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 0.0 | 49.27356228 | 0.0 | 0.0 | 0.0 | 0 | null | null | pentyl_Gly | 20.31 | null | 125.1776143 | 0.0 | 10.16804339 | 0.0 | 0.0 | 0.0 | 0.0 | -14.90148743 | -16.02750362 | 0.0 | 1.0 | null | null | CCCCCN(C)CC=O | [1135, 1141, 1150, 1163, 1175, 1181, 1190, 1203, 1215, 1221, 1230, 1243, 1255, 1261, 1270, 1283, 1295, 1301, 1310, 1323, 1335, 1341, 1350, 1363, 1375, 1381, 1390, 1403, 1415, 1421, 1430, 1443, 1455, 1461, 1470, 1483, 1495, 1501, 1510, 1523, 1534, 1537, 1538, 1543, 1546, 1549, 1552, 1555, 1556, 1561, 1564, 1567, 1570, 1... | ['154', '0', '0', '0', '0', '0'] | 154 | [2, 0, 3, 3, 2, 5, 12, 14, 31, 58, 24, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.412487826 | CCCCCNCC(=O)O |
cb05efbc413650c53a219c18c66d63e572691d75f5f5c8daaf6b26588d30dcf0 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 68 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 69 | null | null | null | 3 | -0.009357994 | -2.61109444 | -1.57e-16 | -2.720186784 | -6.88e-17 | -1.011446134 | 9.97e-16 | -0.243343401 | 3.827937564 | 757.2454102 | null | [*]N(CCc1cccnc1)CC([*])=O |$_R1;;;;;;;;;;;;_R2;$| | null | 21.74855867 | 20.30267548 | 6.302675481 | 11.8073072 | 10.07215813 | 3.072158134 | 1.746489264 | 1.746489264 | 0.917160541 | 0.917160541 | 0.474803743 | 0.474803743 | N-(2-pyrid-3-ylethyl)-glycine | null | null | null | 67.49867239 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.983978521 | 19.19061979 | 178.1106131 | 2.0 | 2.923076923 | 3.692307692 | 0.4 | null | null | null | -1.22 | 13 | 164.123 | 69 | 3-pyridylethyl-Gly-OH | 2-(2-pyridin-3-ylethylamino)acetic acid | 175045.1645 | 2.059761736 | 5.429977566 | 3.804161312 | 98.06670445 | null | 11.26605861 | 0.301950614 | 11.26605861 | 0.133465215 | 0.764444917 | 0.133465215 | -3.901067649 | -0.301950614 | 0.7548 | 51.502 | 178.235 | null | null | null | Backbone | 0 | 3 | null | G | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 0 | 3 | 0 | 6 | 0 | 0 | 0 | 70 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 9.883888252 | 0.0 | 0.0 | 0.0 | 6.042418708 | 24.954622 | 28.43796 | 14.72141102 | null | null | PEPTIDE | 60766821 | H | OH | - | null | null | null | null | null | 1 | null | 23.98515697 | 6.262212162 | 0.0 | 9.883888252 | 0.0 | 6.372924901 | 19.96954627 | 29.99407933 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 36.11564668 | 11.16746209 | 0.0 | 24.75407128 | 24.43062784 | 0.0 | 0.0 | 0 | null | null | 3-pyridylethyl_Gly | 33.2 | null | 105.8020437 | 0.0 | 13.69644505 | 0.0 | -1.198167045 | 0.0 | -2.071467729 | -7.793159092 | -11.43569492 | 0.0 | 1.0 | null | null | CN(CC=O)CCc1cccnc1 | [1140, 1151, 1159, 1169, 1180, 1191, 1199, 1209, 1220, 1231, 1239, 1249, 1260, 1271, 1279, 1289, 1300, 1311, 1319, 1329, 1340, 1351, 1359, 1369, 1380, 1391, 1399, 1409, 1420, 1431, 1439, 1449, 1460, 1471, 1479, 1489, 1500, 1511, 1519, 1529] | ['40', '0', '0', '0', '0', '0'] | 40 | [0, 0, 0, 1, 1, 3, 7, 6, 14, 8, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.623872859 | O=C(O)CNCCc1cccnc1 |
e57204fda9cbb7c64d288b15b6872c56ff8cab022485d4bc3aa21d13c4f20c76 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 69 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 70 | null | null | null | 4 | -1.74e-16 | -2.552538508 | -8.03e-17 | -2.658007528 | 3.11e-17 | -0.991623586 | 1.8e-15 | -0.243293046 | 3.743910835 | 669.4728736 | null | [*]N(CC([*])=O)Cc1ccccn1 |$_R1;;;;_R2;;;;;;;;$| | null | 19.24855867 | 17.80267548 | 5.802675481 | 10.5573072 | 8.822158134 | 2.822158134 | 1.608292662 | 1.608292662 | 0.842160541 | 0.842160541 | 0.462652044 | 0.462652044 | N-pyrid-2-ylmethyl-glycine | null | null | null | 61.12574749 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.983978521 | 16.44910267 | 164.094963 | 2.0 | 2.916666667 | 3.666666667 | 0.333333333 | null | null | null | -1.22 | 12 | 152.112 | 70 | 2-pyridylmethyl-Gly-OH | 2-(pyridin-2-ylmethylamino)acetic acid | 53717.03966 | 1.986959573 | 4.616004026 | 2.798693085 | 88.89182133 | null | 11.16648956 | 0.301950378 | 11.16648956 | 0.133478857 | 0.550391156 | 0.133478857 | -3.604278746 | -0.301950378 | 0.7123 | 46.635 | 164.208 | null | null | null | Backbone | 0 | 3 | null | G | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 0 | 3 | 0 | 5 | 0 | 0 | 0 | 64 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 9.883888252 | 0.0 | 0.0 | 0.0 | 6.042418708 | 19.06066432 | 19.52354768 | 20.41533902 | null | null | PEPTIDE | 10103509 | H | OH | - | null | null | null | null | null | 1 | null | 21.24363986 | 6.262212162 | 0.0 | 9.883888252 | 0.0 | 6.496859684 | 13.47268658 | 29.99407933 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 29.618787 | 11.29139687 | 0.0 | 22.14303067 | 24.30015133 | 0.0 | 0.0 | 0 | null | null | 2-pyridylmethyl_Gly | 33.2 | null | 89.25170559 | 0.0 | 13.89392721 | 0.0 | -1.115972222 | 0.0 | -2.722065329 | -2.956977566 | -10.60061768 | 0.0 | 1.0 | null | null | CN(CC=O)Cc1ccccn1 | [1041] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.614431618 | O=C(O)CNCc1ccccn1 |
25dea376ec1374364f7170a08c4d04a5afe4f91f83465c4b6ac44c1e8791dab2 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 70 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 71 | null | null | null | 2 | -0.152187241 | -2.475042219 | -0.029360983 | -2.536934427 | -3.62e-17 | -0.982273604 | -5.33e-17 | -0.243162755 | 5.774483233 | 367.0544192 | null | C=CC[C@@H](O[*])C([*])=O |$;;;;;_R1;;_R2;$| | null | 14.93915759 | 13.81649658 | 3.816496581 | 7.75454173 | 6.612372436 | 1.612372436 | 0.78324829 | 0.78324829 | 0.370790812 | 0.370790812 | 0.128629888 | 0.128629888 | N.D | null | null | null | 38.33621826 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 13.70758556 | 114.0680796 | 2.625 | 3.5 | 4.0 | 0.5 | null | null | null | -0.63 | 8 | 104.064 | 71 | N.D | (2R)-2-hydroxypent-4-enoic acid | 2618.174862 | 1.115960939 | 4.526985871 | 2.527308715 | 63.1991309 | null | 10.9529058 | 0.373664785 | 10.9529058 | 0.148557432 | 1.35461404 | 0.148557432 | -3.552893519 | -0.373664785 | 0.7764 | 31.675 | 114.144 | null | null | null | Backbone | 0 | 2 | null | G | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 5 | 0 | 0 | 0 | 46 | null | null | null | null | 9.531400138 | 13.71298875 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.531038962 | 6.052071746 | 6.372924901 | 9.779469571 | 9.595309893 | null | null | PEPTIDE | 12192434 | H | OH | - | null | null | null | null | null | 0 | null | 23.2389857 | 6.262212162 | 0.0 | 0.0 | 0.0 | 12.45294293 | 7.037952459 | 12.58311071 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 19.38018265 | 9.531400138 | 0.0 | 20.08051046 | 12.58311071 | 0.0 | 0.0 | 0 | null | null | d(N->O)Gly(allyl) | 26.3 | null | 73.43421391 | 0.0 | 10.9529058 | 0.0 | 0.0 | 0.0 | -1.42837963 | -9.003240741 | -1.35461404 | -3.350885299 | 1.0 | null | null | C=CC[C@H](C=O)OC | [942] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.398446789 | C=CC[C@@H](O)C(=O)O |
e8eafbdff8936a415dd0da33dccb61be8b87ba2d039b592bb9b1bb79f69f06b1 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 71 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 72 | null | null | null | 4 | -0.1970639 | -2.587429991 | -0.102800999 | -2.707401527 | -0.000608848 | -1.046167353 | -6.8e-16 | -0.244044155 | 5.66758195 | 332.8154986 | null | [*]NCCCC([*])=O |$_R1;;;;;;_R2;$| | null | 15.15470054 | 14.35546189 | 3.355461886 | 7.598076211 | 6.848551336 | 1.401337741 | 0.57566887 | 0.57566887 | 0.225334435 | 0.225334435 | 0.081417218 | 0.081417218 | 4-aminobutyric acid | null | null | null | 37.7905619 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 15.11942764 | 101.084064 | 2.428571429 | 3.285714286 | 3.857142857 | 0.8 | null | null | null | -0.37 | 7 | 90.061 | 72 | N.D | 4-aminobutanoic acid | 2376.979811 | 0.75988141 | 5.63 | 5.63 | 59.4231359 | null | 10.69573271 | 0.319738775 | 10.69573271 | 0.1218664 | 0.735347222 | 0.1218664 | -3.699421296 | -0.319738775 | 0.1849 | 29.2247 | 101.149 | null | null | null | Backbone | 1 | 2 | null | X | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 5 | 0 | 0 | 0 | 42 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 19.84561149 | 18.70975191 | 0.0 | null | null | PEPTIDE | 119 | H | OH | - | null | null | null | null | null | 0 | null | 19.91396482 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 12.7458498 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.73489875 | 4.794537184 | 0.0 | 26.45343536 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | GABA | 29.1 | null | 77.03750425 | 0.0 | 10.69573271 | -0.735347222 | 0.0 | 0.0 | 0.0 | -9.341604781 | -6.989618292 | 0.0 | 1.0 | null | null | CNCCCC=O | [2394, 2395, 2396, 2400, 2401, 2402, 2403, 2404, 2405, 2406, 2407, 2408, 2409, 2410, 2411, 2412, 2413, 2414, 2415, 2416, 2417, 2418, 2419] | ['23', '0', '0', '0', '0', '0'] | 23 | [0, 0, 0, 0, 0, 0, 9, 1, 3, 10, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.404182414 | NCCCC(=O)O |
afdcf754916865070866c4a399d42c8b6b0b8771162f073af98b63ad95604ec6 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 73 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 74 | null | null | null | 8 | -0.016353886 | -2.602221172 | -1.16e-16 | -2.751043927 | -1.01e-15 | -1.002580838 | 4.45e-16 | -0.244102013 | 3.923242332 | 773.1524848 | null | [*]N[C@@H](CCc1ccccc1)C([*])=O |$_R1;;;;;;;;;;;;_R2;$| | null | 22.61880215 | 21.35546189 | 6.355461886 | 12.27350269 | 10.59855134 | 3.151337741 | 1.812472269 | 1.812472269 | 1.014379681 | 1.014379681 | 0.510488991 | 0.510488991 | Homophenylalanine | null | null | null | 73.08713972 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 177.1153641 | 1.923076923 | 2.692307692 | 3.307692308 | 0.363636364 | null | null | null | -1.15 | 13 | 162.127 | 74 | H-hPhe-OH | (2S)-2-amino-4-phenylbutanoic acid | 320157.4329 | 1.93503688 | 5.487855309 | 3.382655316 | 100.1001121 | null | 11.69932545 | 0.31078356 | 11.69932545 | 0.136397055 | 0.858658352 | 0.136397055 | -4.010905612 | -0.31078356 | 1.4061 | 53.6747 | 177.247 | null | null | null | Backbone | 1 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 2 | 0 | 6 | 0 | 0 | 0 | 70 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 30.21209354 | 25.28512819 | 9.595309893 | 14.24244381 | null | null | PEPTIDE | 2724505 | H | OH | - | null | null | null | null | null | 1 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 18.76374227 | 6.9758269 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 11.16746209 | 0.0 | 31.12699618 | 30.21209354 | 1.411842078 | 0.0 | 0 | null | null | Hph | 29.1 | null | 114.0283255 | 0.0 | 11.69932545 | -0.858658352 | -1.27748441 | 0.0 | -9.280041349 | -10.03535767 | -3.609442502 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCc1ccccc1 | [693, 695, 697, 699, 701, 1850, 2007, 2008, 2009, 2082, 2083, 2084, 2085, 2086, 2087, 2088, 2089, 2090, 2091, 2092, 7071, 7072, 7080, 7082, 7083, 7086, 7089, 7091, 7109, 7110, 7147, 7153, 7162, 7163, 7168, 7172, 7173, 7181, 7183, 7410, 7415, 7419, 7425, 7430, 7434, 7824, 7828, 7830, 7834, 7849, 7860, 7906, 7920, 7923, ... | ['60', '3', '2', '0', '0', '0'] | 65 | [0, 0, 0, 0, 0, 8, 10, 8, 26, 7, 5, 1, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.688834587 | N[C@@H](CCc1ccccc1)C(=O)O |
2bfedd77811a8e367dceb483d3d1e4dc9cd1b6614947220b719ad95f66ea4416 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 74 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 75 | null | null | null | 2 | -0.016342697 | -2.646440385 | -3.79e-16 | -2.736174672 | -2.87e-16 | -1.03707313 | -2.69e-16 | -0.244322203 | 4.08660548 | 843.5640015 | null | CN([*])[C@@H](CCc1ccccc1)C([*])=O |$;;_R1;;;;;;;;;;;_R2;$| | null | 25.11880215 | 23.85546189 | 6.855461886 | 13.48482756 | 11.87494454 | 3.374944538 | 2.036079067 | 2.036079067 | 1.12618308 | 1.12618308 | 0.561261614 | 0.561261614 | N-methyl-L-homophenylalanine | null | null | null | 79.65306299 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 23.30289545 | 191.1310142 | 1.714285714 | 2.428571429 | 3.0 | 0.416666667 | null | null | null | -1.15 | 14 | 174.138 | 75 | Me-hPhe-OH | (2S)-2-(methylamino)-4-phenylbutanoic acid | 914131.2673 | 2.02512184 | 5.552892854 | 3.30389136 | 109.4269101 | null | 12.01599212 | 0.301626319 | 12.01599212 | 0.13660657 | 0.921158352 | 0.13660657 | -4.254070413 | -0.301626319 | 1.7483 | 58.302 | 191.274 | null | null | null | Backbone | 0 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 0 | 2 | 0 | 7 | 0 | 0 | 0 | 76 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 30.21209354 | 32.26095509 | 13.70758556 | 14.24244381 | null | null | PEPTIDE | 18645360 | H | OH | - | null | null | null | null | null | 1 | null | 28.09743264 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 18.76374227 | 13.9516538 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 11.16746209 | 0.0 | 35.23927185 | 30.21209354 | 0.0 | 0.0 | 0 | null | null | Me_Hph | 20.31 | null | 130.4795099 | 0.0 | 11.09483376 | 0.0 | -1.377399376 | 0.0 | -9.909368242 | -10.57910767 | -7.791801671 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)CCc1ccccc1 | [2009, 2093, 2094, 2095, 2096, 2097, 2209, 2210, 2211, 7941, 8032, 8034, 8035, 8045, 8046, 8047, 8048, 8049, 8050, 8051, 8052] | ['18', '3', '0', '0', '0', '0'] | 21 | [0, 0, 0, 0, 0, 1, 7, 2, 10, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.660783529 | CN[C@@H](CCc1ccccc1)C(=O)O |
4edde0daf748154ab2c4990b53d29059aa551a060b387a8c68f3274f041fec0b | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 75 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 76 | null | null | null | 2 | -0.015827566 | -2.626994537 | -3e-16 | -2.770160991 | -3.5e-16 | -1.000425134 | -7.34e-16 | -0.244119708 | 4.090080293 | 773.1524848 | null | [*]N[C@H](CC([*])=O)Cc1ccccc1 |$_R1;;;;;_R2;;;;;;;;$| | null | 22.61880215 | 21.35546189 | 6.355461886 | 12.27350269 | 10.59855134 | 3.151337741 | 1.812472269 | 1.812472269 | 1.024637834 | 1.024637834 | 0.56639069 | 0.56639069 | beta-homophenylalanine | null | null | null | 73.08713972 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 177.1153641 | 1.923076923 | 2.692307692 | 3.307692308 | 0.363636364 | null | null | null | -1.15 | 13 | 162.127 | 76 | H-beta-hPhe-OH | (3S)-3-amino-4-phenylbutanoic acid | 319313.7573 | 1.93503688 | 5.487855309 | 3.382655316 | 100.1001121 | null | 11.49288554 | 0.31624 | 11.49288554 | 0.122172902 | 0.85400274 | 0.122172902 | -4.029655612 | -0.31624 | 1.4061 | 53.6747 | 177.247 | null | null | null | Backbone | 1 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 2 | 0 | 6 | 0 | 0 | 0 | 70 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 30.21209354 | 18.91220329 | 23.35688582 | 6.853792781 | null | null | PEPTIDE | 2761537 | H | OH | - | null | null | null | null | null | 1 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 18.76374227 | 6.9758269 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 11.16746209 | 0.0 | 31.12699618 | 30.21209354 | 1.411842078 | 0.0 | 0 | null | null | bHph | 29.1 | null | 114.4912755 | 0.0 | 11.49288554 | -0.85400274 | -1.319328704 | 0.0 | -9.475346737 | -10.00734191 | -3.661474277 | 0.0 | 1.0 | null | null | CN[C@H](CC=O)Cc1ccccc1 | [2514, 2515, 2516, 2517, 2518, 2519, 2520, 2521, 2522, 2523, 2524, 2525, 2526, 2527, 2528, 2529, 2530, 2531, 2532, 2533, 2534, 2535, 2536, 2537, 2538, 2539, 2540, 2541, 2542, 2543, 2544, 2545, 2546, 2547, 2548, 2549, 2550, 2551, 2552, 2553, 2554, 2555, 2556, 2557, 2558, 2559, 2560, 2561, 2562, 2563, 2564, 2565, 2566, 2... | ['806', '95', '0', '0', '0', '0'] | 901 | [68, 0, 0, 0, 1, 3, 32, 135, 390, 260, 12, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.688834587 | N[C@H](CC(=O)O)Cc1ccccc1 |
cbfc93c466d5007fcbebd7fc46649f2a0faff458c804125a8a346ee2dd7bb8ef | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 76 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 77 | null | null | null | 3 | -2.66e-17 | -2.600551136 | -1.47e-17 | -2.750874534 | -5.48e-17 | -1.002420608 | 1.51e-15 | -0.244091737 | 3.923242332 | 778.4528748 | null | [*]N[C@@H](CCc1ccccc1Cl)C([*])=O |$_R1;;;;;;;;;;;;;_R2;$| | null | 22.61880215 | 20.73342636 | 7.489355305 | 12.27350269 | 10.28753357 | 3.71828445 | 2.001454506 | 2.379418979 | 1.156116358 | 1.439589713 | 0.58135733 | 0.723094007 | 2-chloro-L-homophenylalanine | null | null | null | 72.06735432 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 30.8326432 | 211.0763917 | 2.0 | 2.785714286 | 3.5 | 0.363636364 | null | null | null | -0.86 | 14 | 197.58 | 77 | H-hPhe(2-Cl)-OH | (2S)-2-amino-4-(2-chlorophenyl)butanoic acid | 320157.4329 | 2.629136001 | 5.783383713 | 3.126635351 | 108.9984078 | null | 11.71321434 | 0.310783554 | 11.71321434 | 0.136397062 | 0.840517763 | 0.136397062 | -3.975350057 | -0.310783554 | 2.0595 | 58.6847 | 211.692 | null | null | null | Backbone | 1 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 3 | 0 | 6 | 0 | 0 | 0 | 76 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 29.72819601 | 31.3275469 | 14.61794321 | 12.87168525 | null | null | PEPTIDE | 72208771 | H | OH | - | null | null | null | null | null | 1 | null | 24.02624049 | 17.86315205 | 0.0 | 5.309813353 | 0.0 | 18.76374227 | 6.9758269 | 34.75575964 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 11.60093989 | 19.25593153 | 11.16746209 | 0.0 | 29.75623762 | 24.16967483 | 6.434475392 | 0.0 | 0 | null | null | Hph(2-Cl) | 29.1 | null | 106.6098063 | 5.783349093 | 11.71321434 | -1.794157691 | -1.178718978 | 0.0 | -7.834055742 | -9.926105967 | -3.595553613 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCc1ccccc1Cl | [2123, 2124, 2125, 2126, 2127] | ['5', '0', '0', '0', '0', '0'] | 5 | [0, 0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.755916874 | N[C@@H](CCc1ccccc1Cl)C(=O)O |
650a1be36399d8884922e5ed81c3d83e0833206132280a9f7a7b928a2063f188 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 77 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 78 | null | null | null | 5 | -1.61e-16 | -2.601770388 | -6.96e-17 | -2.751015996 | 1.03e-16 | -1.002564831 | 2.13e-15 | -0.244092664 | 3.923242332 | 778.4528748 | null | [*]N[C@@H](CCc1cccc(Cl)c1)C([*])=O |$_R1;;;;;;;;;;;;;_R2;$| | null | 22.61880215 | 20.73342636 | 7.489355305 | 12.27350269 | 10.28753357 | 3.71828445 | 2.001454506 | 2.379418979 | 1.108870799 | 1.297853036 | 0.58135733 | 0.723094007 | 3-chloro-L-homophenylalanine | null | null | null | 72.06735432 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 30.8326432 | 211.0763917 | 2.071428571 | 2.928571429 | 3.642857143 | 0.363636364 | null | null | null | -0.86 | 14 | 197.58 | 78 | H-hPhe(3-Cl)-OH | (2S)-2-amino-4-(3-chlorophenyl)butanoic acid | 320157.4329 | 2.629136001 | 5.783383713 | 3.480859832 | 108.9984078 | null | 11.71029939 | 0.31078356 | 11.71029939 | 0.136397055 | 0.803697602 | 0.136397055 | -3.986214254 | -0.31078356 | 2.0595 | 58.6847 | 211.692 | null | null | null | Backbone | 1 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 3 | 0 | 6 | 0 | 0 | 0 | 76 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 23.68577731 | 37.36996561 | 14.61794321 | 12.87168525 | null | null | PEPTIDE | 18391901 | H | OH | - | null | null | null | null | null | 1 | null | 24.02624049 | 17.86315205 | 0.0 | 5.309813353 | 0.0 | 18.76374227 | 6.9758269 | 34.75575964 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 11.60093989 | 19.25593153 | 11.16746209 | 0.0 | 29.75623762 | 24.16967483 | 6.434475392 | 0.0 | 0 | null | null | Hph(3-Cl) | 29.1 | null | 106.7725162 | 5.672387479 | 11.71029939 | -1.648467065 | -1.221928855 | 0.0 | -7.94733896 | -9.961221865 | -3.598468565 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCc1cccc(Cl)c1 | [2128, 2129, 2130, 2131] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.755916874 | N[C@@H](CCc1cccc(Cl)c1)C(=O)O |
f7c70ce66d8afb0bbc67d8ad44e3835da44c914dd92b816f7993ebd0e88e18a9 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 78 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 79 | null | null | null | 6 | -1.91e-16 | -2.601988511 | -1.17e-16 | -2.751032736 | 2.83e-16 | -1.002578967 | 7.51e-16 | -0.244092565 | 3.923242332 | 778.4528748 | null | [*]N[C@@H](CCc1ccc(Cl)cc1)C([*])=O |$_R1;;;;;;;;;;;;;_R2;$| | null | 22.61880215 | 20.73342636 | 7.489355305 | 12.27350269 | 10.28753357 | 3.71828445 | 2.001454506 | 2.379418979 | 1.108870799 | 1.297853036 | 0.55773455 | 0.652225668 | 4-chloro-L-homophenylalanine | null | null | null | 72.06735432 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 30.8326432 | 211.0763917 | 1.928571429 | 2.642857143 | 3.214285714 | 0.363636364 | null | null | null | -0.86 | 14 | 197.58 | 79 | H-hPhe(4-Cl)-OH | (2S)-2-amino-4-(4-chlorophenyl)butanoic acid | 320157.4329 | 2.629136001 | 5.783383713 | 3.480859832 | 108.9984078 | null | 11.70821434 | 0.31078356 | 11.70821434 | 0.136397055 | 0.686643099 | 0.136397055 | -3.992765023 | -0.31078356 | 2.0595 | 58.6847 | 211.692 | null | null | null | Backbone | 1 | 2 | null | F | 0 | 0 | 0 | 1 | 0 | 1 | 2 | 1 | 3 | 0 | 6 | 0 | 0 | 0 | 76 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 23.68577731 | 37.36996561 | 14.61794321 | 12.87168525 | null | null | PEPTIDE | 10943829 | H | OH | - | null | null | null | null | null | 1 | null | 24.02624049 | 17.86315205 | 0.0 | 5.309813353 | 0.0 | 18.76374227 | 6.9758269 | 34.75575964 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 11.60093989 | 19.25593153 | 11.16746209 | 0.0 | 29.75623762 | 24.16967483 | 6.434475392 | 0.0 | 0 | null | null | Hph(4-Cl) | 29.1 | null | 106.8663426 | 5.610227812 | 11.70821434 | -1.534327514 | -1.241928855 | 0.0 | -8.048645164 | -9.981551783 | -3.600553613 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCc1ccc(Cl)cc1 | [2132, 2133, 2134, 2135] | ['4', '0', '0', '0', '0', '0'] | 4 | [0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.755916874 | N[C@@H](CCc1ccc(Cl)cc1)C(=O)O |
0f71e2f9f99bb88db21721d7953387e65138b69c815e011f32b501b4def7827c | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 79 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 80 | null | null | null | 3 | -0.187910445 | -2.609935158 | -0.034253211 | -2.764084396 | -2.19e-16 | -1.080981518 | -8.42e-17 | -0.248313572 | 6.250954267 | 508.9897113 | null | CCOCC[C@H](N[*])C([*])=O |$;;;;;;;_R1;;_R2;$| | null | 20.86180732 | 19.76371018 | 4.763710176 | 10.55518299 | 9.506799627 | 2.059586031 | 0.993658487 | 0.993658487 | 0.47997279 | 0.47997279 | 0.175656469 | 0.175656469 | O-ethyl-L-homoserine | null | null | null | 50.90853239 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 20.60246186 | 145.1102787 | 2.3 | 3.2 | 3.8 | 0.857142857 | null | null | null | -0.41 | 10 | 130.082 | 80 | H-Hse(Et)-OH | (2S)-2-amino-4-ethoxybutanoic acid | 40316.94122 | 1.271595707 | 6.706414435 | 4.4671062 | 82.88644736 | null | 11.41008421 | 0.381662919 | 11.41008421 | 0.136474992 | 0.943022487 | 0.136474992 | -4.14525463 | -0.381662919 | 0.1999 | 40.0217 | 145.202 | null | null | null | Backbone | 1 | 3 | null | S | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 8 | 0 | 0 | 0 | 60 | null | null | null | null | 14.84121349 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.20064392 | 24.08403894 | 12.87168525 | null | null | PEPTIDE | 176954 | H | OH | - | null | null | null | null | null | 0 | null | 30.133862 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 19.24270949 | 20.09379739 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 32.37390202 | 9.531400138 | 0.0 | 32.41543681 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Hse(Et) | 38.33 | null | 111.8349035 | 0.0 | 11.41008421 | -0.943022487 | 0.0 | 0.0 | -4.035147392 | -6.487342687 | -15.11280848 | 0.0 | 1.0 | null | null | CCOCC[C@@H](C=O)NC | [2217, 2218] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.428379228 | CCOCC[C@H](N)C(=O)O |
315db4479dc19540304161112c08a8daee9f609d43dff6ab6ff8c53a07e080cb | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 80 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 81 | null | null | null | 7 | -0.101035925 | -2.522440622 | -0.101568244 | -2.661159477 | -3.17e-16 | -1.004186519 | -7.06e-17 | -0.243313767 | 3.782985288 | 435.1195117 | null | O[C@H]1C[C@@H](N([*])C1)C([*])=O |$;;;;;_R1;;;_R2;$| | null | 16.36180732 | 15.26371018 | 4.263710176 | 8.620061249 | 7.487316974 | 2.079068684 | 1.352006611 | 1.352006611 | 0.765562761 | 0.765562761 | 0.4199967 | 0.4199967 | 4-hydroxy-D-proline | null | null | null | 43.10564387 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 5.108808191 | 15.13878522 | 129.0789786 | 2.444444444 | 3.333333333 | 3.777777778 | 0.833333333 | null | null | null | -0.41 | 9 | 118.071 | 81 | H-D-Hyp-OH | (2R,4S)-4-hydroxypyrrolidine-2-carboxylic acid | 8169.704025 | 1.289459908 | 2.453837127 | 1.284181704 | 69.81506573 | null | 11.31269133 | 0.391718731 | 11.31269133 | 0.210513729 | 0.510046296 | 0.210513729 | -3.584837963 | -0.391718731 | -0.7497 | 33.1058 | 129.159 | null | null | null | Backbone | 1 | 3 | null | P | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 3 | 0 | 1 | 1 | 52 | null | null | null | null | 9.903345375 | 7.632970719 | 0.0 | 1.431199657 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 0.0 | 13.3487518 | 16.09216958 | 14.83942761 | null | null | PEPTIDE | 440074 | H | OH | - | null | null | null | null | null | 1 | null | 23.61093094 | 6.262212162 | 1.431199657 | 4.899909731 | 0.0 | 18.4708354 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 43.27272682 | 4.794537184 | 0.0 | 20.08051046 | 0.0 | 0.0 | 0.0 | 0 | null | null | dHyp | 40.54 | null | 80.64179941 | 0.0 | 10.80264503 | 3.719652778 | 0.0 | 0.0 | -3.564930556 | -9.153333333 | -7.029166667 | 0.0 | 1.0 | null | null | CN1C[C@@H](O)C[C@@H]1C=O | [7215, 7216] | ['1', '1', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0] | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.473498789 | O=C(O)[C@H]1C[C@H](O)CN1 |
618838b58751c312437989b173443122841fd49c73260185f249f914c983d93d | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 81 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 82 | null | null | null | 9 | -0.100858308 | -2.554991151 | -0.027394059 | -2.666505164 | -7.43e-17 | -1.069106536 | -1.06e-16 | -0.248261549 | 3.816616051 | 595.4342544 | null | CCO[C@@H]1C[C@@H](C([*])=O)N([*])C1 |$;;;;;;;_R2;;;_R1;$| | null | 21.36180732 | 20.26371018 | 5.263710176 | 11.01650786 | 10.03319283 | 2.533192829 | 1.556130756 | 1.556130756 | 0.91865587 | 0.91865587 | 0.519365028 | 0.519365028 | (4R)-4-(ethyloxy)-L-proline | null | null | null | 56.51652123 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 20.56137834 | 157.1102787 | 2.272727273 | 3.181818182 | 3.727272727 | 0.875 | null | null | null | -0.41 | 11 | 142.093 | 82 | H-Hyp(Et)-OH | (2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid | 78167.31046 | 1.487279537 | 3.831475222 | 2.007286607 | 88.39747318 | null | 11.61563976 | 0.377099465 | 11.61563976 | 0.136708627 | 0.689553099 | 0.136708627 | -4.009166667 | -0.377099465 | 0.2945 | 42.513 | 157.213 | null | null | null | Backbone | 0 | 3 | null | P | 0 | 1 | 1 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 5 | 0 | 1 | 1 | 64 | null | null | null | null | 9.531400138 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 0.0 | 20.20064392 | 26.76343049 | 17.58094472 | null | null | PEPTIDE | 45115929 | H | OH | - | null | null | null | null | null | 1 | null | 30.09277848 | 6.262212162 | 0.0 | 4.899909731 | 0.0 | 25.32272751 | 20.03167183 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 43.29170422 | 9.531400138 | 0.0 | 33.78619536 | 0.0 | 0.0 | 0.0 | 0 | null | null | Hyp(Et) | 29.54 | null | 116.1722504 | 0.0 | 10.92608666 | 0.0 | 0.0 | 0.0 | -3.852855726 | -10.21317602 | -15.1156387 | 0.0 | 1.0 | null | null | CCO[C@@H]1C[C@@H](C=O)N(C)C1 | [2144, 2145, 2146, 2147, 2148, 2149, 2150, 2151, 2152, 2153, 2154, 2155, 2156, 2157, 2158] | ['15', '0', '0', '0', '0', '0'] | 15 | [0, 0, 0, 0, 0, 0, 0, 0, 9, 6, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.55156056 | CCO[C@H]1CN[C@H](C(=O)O)C1 |
8e7d4f124bc8e30311c987614da4737dab48be464460fff1ca1f84cdf6a2a9a5 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 82 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 83 | null | null | null | 2 | -0.194018375 | -2.689152055 | -0.102627123 | -2.787311819 | -0.000608559 | -1.128256772 | -1.35e-15 | -0.24903474 | 7.029547584 | 489.5217103 | null | CC[C@H](C)[C@H](N[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.09807621 | 9.348551336 | 1.901337741 | 1.062472269 | 1.062472269 | 0.570281381 | 0.570281381 | 0.188955359 | 0.188955359 | Isoleucine | null | null | null | 50.53641171 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 129.1153641 | 2.333333333 | 3.222222222 | 3.666666667 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 83 | H-Ile-OH | (2S,3S)-2-amino-3-methylpentanoic acid | 26252.47181 | 0.981049145 | 4.503290913 | 2.607886904 | 77.77290213 | null | 11.56793509 | 0.310572648 | 11.56793509 | 0.136658743 | 1.001712963 | 0.136658743 | -4.29837963 | -0.310572648 | 0.8194 | 38.3667 | 129.203 | null | null | null | Backbone | 1 | 2 | null | I | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.07670914 | 12.86978459 | 16.44910267 | 7.388651025 | null | null | PEPTIDE | 6306 | H | OH | - | null | null | null | null | null | 0 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 26.0946016 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 5.893957685 | 39.26732892 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | I | 29.1 | null | 109.2894662 | 0.0 | 11.56793509 | -1.001712963 | 0.0 | -4.29837963 | -4.193055556 | -6.567847222 | -11.62973923 | 0.0 | 1.0 | null | null | CC[C@H](C)[C@@H](C=O)NC | [48, 49, 50, 52, 54, 62, 63, 64, 69, 119, 120, 121, 122, 124, 125, 126, 127, 130, 131, 133, 136, 143, 144, 146, 148, 149, 152, 165, 170, 173, 175, 179, 183, 184, 189, 191, 194, 197, 200, 201, 206, 237, 241, 249, 253, 256, 266, 269, 272, 284, 285, 286, 290, 291, 292, 294, 297, 299, 300, 301, 303, 304, 305, 306, 308, 310... | ['587', '47', '8', '0', '0', '0'] | 642 | [9, 1, 0, 2, 10, 57, 121, 86, 113, 76, 114, 53, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.569266198 | CC[C@H](C)[C@H](N)C(=O)O |
18d33e5b1aa9256ac73a648dd8b73328ef234defa6c169670e8f4ff6e32c4fc2 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 83 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 84 | null | null | null | 8 | -0.194018375 | -2.689152055 | -0.102627123 | -2.787311819 | -0.000608559 | -1.128256772 | -1.35e-15 | -0.24903474 | 7.029547584 | 489.5217103 | null | CC[C@@H](C)[C@@H](N[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.09807621 | 9.348551336 | 1.901337741 | 1.062472269 | 1.062472269 | 0.570281381 | 0.570281381 | 0.188955359 | 0.188955359 | D-isoleucine | null | null | null | 50.53641171 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 129.1153641 | 2.333333333 | 3.222222222 | 3.666666667 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 84 | H-D-Ile-OH | (2R,3R)-2-amino-3-methylpentanoic acid | 26252.47181 | 0.981049145 | 4.503290913 | 2.607886904 | 77.77290213 | null | 11.56793509 | 0.310572648 | 11.56793509 | 0.136658743 | 1.001712963 | 0.136658743 | -4.29837963 | -0.310572648 | 0.8194 | 38.3667 | 129.203 | null | null | null | Backbone | 1 | 2 | null | I | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.07670914 | 12.86978459 | 16.44910267 | 7.388651025 | null | null | PEPTIDE | 76551 | H | OH | - | null | null | null | null | null | 0 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 26.0946016 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 5.893957685 | 39.26732892 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dI | 29.1 | null | 109.2894662 | 0.0 | 11.56793509 | -1.001712963 | 0.0 | -4.29837963 | -4.193055556 | -6.567847222 | -11.62973923 | 0.0 | 1.0 | null | null | CC[C@@H](C)[C@H](C=O)NC | [7217, 7218, 7235, 7236, 7241, 7248, 7262, 7264, 7265, 7269, 7272, 7281, 7284, 7288, 7294, 7304, 7308, 7309, 7313, 7316, 7318, 7319, 7325, 7329, 7331, 7332, 7334, 7335, 7336, 7337, 7338, 7339, 7341, 7348, 7351, 8110, 8111, 8112] | ['25', '13', '0', '0', '0', '0'] | 38 | [0, 0, 0, 0, 0, 0, 2, 7, 14, 14, 1, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.569266198 | CC[C@@H](C)[C@@H](N)C(=O)O |
677be9b74febd84903700d27402c22b6b054bef5a44c6db756b20df0a9c2a7bf | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 84 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 85 | null | null | null | 7 | -0.108995819 | -2.712845351 | -0.101933642 | -2.771194503 | -5.75e-16 | -1.129970248 | -2.72e-16 | -0.249119642 | 7.509758604 | 553.4433791 | null | CC[C@H](C)[C@H](N(C)[*])C([*])=O |$;;;;;;;_R1;;_R2;$| | null | 22.65470054 | 21.85546189 | 4.855461886 | 11.30940108 | 10.62494454 | 2.124944538 | 1.286079067 | 1.286079067 | 0.682084779 | 0.682084779 | 0.267678831 | 0.267678831 | N-methyl-L-isoleucine | null | null | null | 57.10233498 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 23.30289545 | 143.1310142 | 2.0 | 2.8 | 3.2 | 0.875 | null | null | null | -0.37 | 10 | 126.094 | 85 | Me-Ile-OH | (2S,3S)-3-methyl-2-(methylamino)pentanoic acid | 74583.29093 | 1.091819046 | 4.446244516 | 2.479660165 | 87.0997001 | null | 11.88460176 | 0.301614912 | 11.88460176 | 0.136868428 | 1.064212963 | 0.136868428 | -4.51400463 | -0.301614912 | 1.1616 | 42.994 | 143.23 | null | null | null | Backbone | 0 | 2 | null | I | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 8 | 0 | 0 | 0 | 60 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 20.07670914 | 19.84561149 | 20.56137834 | 7.388651025 | null | null | PEPTIDE | 5288628 | H | OH | - | null | null | null | null | null | 0 | null | 28.09743264 | 6.262212162 | 0.0 | 4.899909731 | 5.893957685 | 26.0946016 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 5.893957685 | 43.37960459 | 0.0 | 0.0 | 0.0 | 0 | null | null | meI | 20.31 | null | 125.6838582 | 0.0 | 10.82038879 | 0.0 | 0.0 | -4.51400463 | -4.479513889 | -6.895972222 | -16.19808957 | 0.0 | 1.0 | null | null | CC[C@H](C)[C@@H](C=O)N(C)C | [35, 51, 53, 55, 56, 57, 58, 59, 65, 66, 67, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 99, 100, 101, 102, 103, 104, 105, 106, 108, 109, 110, 111, 112, 113, 115, 116, 117, 118, 147, 150, 153, 155, 156, 158, 163, 166, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236,... | ['363', '0', '0', '0', '0', '0'] | 363 | [1, 0, 0, 0, 16, 26, 55, 28, 61, 44, 82, 50, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.550366122 | CC[C@H](C)[C@H](NC)C(=O)O |
01dbf09b35251e0bdf22c6e500a315ef835d1086e21c4dbe42b47d2f9ee5d915 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 85 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 86 | null | null | null | 6 | -0.108995819 | -2.712845351 | -0.101933642 | -2.771194503 | -5.75e-16 | -1.129970248 | -2.72e-16 | -0.249119642 | 7.509758604 | 553.4433791 | null | CC[C@@H](C)[C@@H](N(C)[*])C([*])=O |$;;;;;;;_R1;;_R2;$| | null | 22.65470054 | 21.85546189 | 4.855461886 | 11.30940108 | 10.62494454 | 2.124944538 | 1.286079067 | 1.286079067 | 0.682084779 | 0.682084779 | 0.267678831 | 0.267678831 | N-methyl-D-isoleucine | null | null | null | 57.10233498 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 23.30289545 | 143.1310142 | 2.0 | 2.8 | 3.2 | 0.875 | null | null | null | -0.37 | 10 | 126.094 | 86 | Me-D-Ile-OH | (2R,3R)-3-methyl-2-(methylamino)pentanoic acid | 74583.29093 | 1.091819046 | 4.446244516 | 2.479660165 | 87.0997001 | null | 11.88460176 | 0.301614912 | 11.88460176 | 0.136868428 | 1.064212963 | 0.136868428 | -4.51400463 | -0.301614912 | 1.1616 | 42.994 | 143.23 | null | null | null | Backbone | 0 | 2 | null | I | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 8 | 0 | 0 | 0 | 60 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 20.07670914 | 19.84561149 | 20.56137834 | 7.388651025 | null | null | PEPTIDE | 40475367 | H | OH | - | null | null | null | null | null | 0 | null | 28.09743264 | 6.262212162 | 0.0 | 4.899909731 | 5.893957685 | 26.0946016 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 5.893957685 | 43.37960459 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_dI | 20.31 | null | 125.6838582 | 0.0 | 10.82038879 | 0.0 | 0.0 | -4.51400463 | -4.479513889 | -6.895972222 | -16.19808957 | 0.0 | 1.0 | null | null | CC[C@@H](C)[C@H](C=O)N(C)C | [7336, 7337] | ['2', '0', '0', '0', '0', '0'] | 2 | [0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.550366122 | CC[C@@H](C)[C@@H](NC)C(=O)O |
3fef1965acec28dd29eb3bacc4e0579be446cc39fc7d6af4d0cd275d0a1cc1ea | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 86 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 87 | null | null | null | 8 | -0.151360646 | -2.658517273 | -0.029354185 | -2.662092108 | -2.53e-16 | -1.129601225 | -3.05e-16 | -0.249021879 | 6.7609469 | 459.2169155 | null | CCC(C)[C@H](O[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 19.28445705 | 18.31649658 | 4.316496581 | 9.650482454 | 8.862372436 | 1.862372436 | 1.03324829 | 1.03324829 | 0.546821848 | 0.546821848 | 0.179660924 | 0.179660924 | N.D | null | null | null | 45.35084947 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 19.19061979 | 130.0993797 | 2.222222222 | 3.111111111 | 3.555555556 | 0.857142857 | null | null | null | -0.37 | 9 | 116.075 | 87 | N.D | (2S)-2-hydroxy-3-methylpentanoic acid | 15528.01499 | 1.07385794 | 4.503290913 | 2.607886904 | 75.87355805 | null | 11.39418509 | 0.373710364 | 11.39418509 | 0.14851242 | 2.381597222 | 0.14851242 | -4.230671296 | -0.373710364 | 1.2464 | 36.316 | 130.187 | null | null | null | Backbone | 0 | 2 | null | I | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 9.531400138 | 13.71298875 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.07670914 | 5.893957685 | 19.37477946 | 5.483034225 | null | null | PEPTIDE | 9964099 | H | OH | - | null | null | null | null | null | 0 | null | 28.72201992 | 6.262212162 | 0.0 | 0.0 | 5.893957685 | 26.15672716 | 7.037952459 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 19.38018265 | 9.531400138 | 5.893957685 | 39.26732892 | 0.0 | 0.0 | 0.0 | 0 | null | null | (N->O)xiIle | 26.3 | null | 104.6121282 | 0.0 | 11.39418509 | 0.0 | 0.0 | -4.230671296 | 0.0 | -10.62131944 | -7.821814059 | -3.665841837 | 1.0 | null | null | CCC(C)[C@@H](C=O)OC | [963] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.5351652 | CCC(C)[C@H](O)C(=O)O |
fe7032c6151a5efdafdaae7123194d523411b535c539fd162ef16898a72cf4eb | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 87 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 88 | null | null | null | 2 | -0.151360646 | -2.658517273 | -0.029354185 | -2.662092108 | -2.53e-16 | -1.129601225 | -3.05e-16 | -0.249021879 | 6.7609469 | 459.2169155 | null | CC[C@H](C)[C@@H](O[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 19.28445705 | 18.31649658 | 4.316496581 | 9.650482454 | 8.862372436 | 1.862372436 | 1.03324829 | 1.03324829 | 0.546821848 | 0.546821848 | 0.179660924 | 0.179660924 | D-alloisoleucic acid | null | null | null | 45.35084947 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 19.19061979 | 130.0993797 | 2.222222222 | 3.111111111 | 3.555555556 | 0.857142857 | null | null | null | -0.37 | 9 | 116.075 | 88 | N.D | (2R,3S)-2-hydroxy-3-methylpentanoic acid | 15528.01499 | 1.07385794 | 4.503290913 | 2.607886904 | 75.87355805 | null | 11.39418509 | 0.373710364 | 11.39418509 | 0.14851242 | 2.381597222 | 0.14851242 | -4.230671296 | -0.373710364 | 1.2464 | 36.316 | 130.187 | null | null | null | Backbone | 0 | 2 | null | I | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 9.531400138 | 13.71298875 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.07670914 | 5.893957685 | 19.37477946 | 5.483034225 | null | null | PEPTIDE | 10820562 | H | OH | - | null | null | null | null | null | 0 | null | 28.72201992 | 6.262212162 | 0.0 | 0.0 | 5.893957685 | 26.15672716 | 7.037952459 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 19.38018265 | 9.531400138 | 5.893957685 | 39.26732892 | 0.0 | 0.0 | 0.0 | 0 | null | null | d(N->O)aIle | 26.3 | null | 104.6121282 | 0.0 | 11.39418509 | 0.0 | 0.0 | -4.230671296 | 0.0 | -10.62131944 | -7.821814059 | -3.665841837 | 1.0 | null | null | CC[C@H](C)[C@H](C=O)OC | [947, 949, 950, 2282, 2283, 2284, 2285, 2286, 2287, 2288] | ['8', '1', '1', '0', '0', '0'] | 10 | [0, 0, 0, 0, 0, 0, 0, 1, 3, 3, 2, 1, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.5351652 | CC[C@H](C)[C@@H](O)C(=O)O |
3e0460a831b5b139a91dcd2d679c989fbc497565ca6f8e32d723d14d05a72f27 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 89 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 90 | null | null | null | 7 | -0.194101782 | -2.681014019 | -0.102628646 | -2.770168846 | -0.000608247 | -1.092404168 | -1.06e-15 | -0.246286715 | 6.822361669 | 622.3310991 | null | [*]N[C@H](CCCCN[*])C([*])=O |$_R1;;;;;;;;_R3;;_R2;$| | null | 24.23205081 | 23.30267548 | 5.302675481 | 12.25277675 | 11.24297853 | 2.348551336 | 1.161079067 | 1.161079067 | 0.56368308 | 0.56368308 | 0.22264069 | 0.22264069 | D-lysine | null | null | null | 62.46701953 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 24.75582106 | 158.1419132 | 1.909090909 | 2.818181818 | 3.454545455 | 0.875 | null | null | null | -0.41 | 11 | 140.101 | 90 | H-D-Lys-OH | (2R)-2,6-diaminohexanoic acid | 230504.4745 | 1.279469016 | 7.694275287 | 6.007101147 | 93.96067456 | null | 11.62410305 | 0.319752114 | 11.62410305 | 0.136384973 | 0.967980796 | 0.136384973 | -4.419583333 | -0.319752114 | 0.163 | 46.6894 | 158.245 | null | null | null | Backbone | 2 | 3 | null | K | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 9 | 0 | 0 | 0 | 66 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.372924901 | 33.19436329 | 19.19061979 | 7.388651025 | null | null | PEPTIDE | 57449 | H | OH | H | null | null | null | null | null | 0 | null | 29.55035824 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 25.13666717 | 20.44851348 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.72861812 | 4.794537184 | 0.0 | 41.0509116 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | dK | 41.13 | null | 133.1849357 | 0.0 | 11.62410305 | -2.008618433 | 0.0 | 0.0 | -4.238075751 | -15.6226446 | -11.52303331 | 0.0 | 1.0 | null | null | CNCCCC[C@H](C=O)NC | [1077, 1900, 8111] | ['3', '0', '0', '0', '0', '0'] | 3 | [0, 0, 0, 0, 0, 1, 0, 0, 0, 2, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.409547107 | NCCCC[C@@H](N)C(=O)O |
70f0489e21826ca3f114349db339b4fd5d8de0282dc2584dfc9325633d0071aa | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 90 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 91 | null | null | null | 5 | -0.109378678 | -2.691572076 | -0.101951085 | -2.758565614 | -2.66e-16 | -1.09404323 | -1.47e-15 | -0.244322203 | 7.142798737 | 606.3310991 | null | CN([*])[C@@H](CCCCN)C([*])=O |$;;_R1;;;;;;;;_R2;$| | null | 24.23205081 | 23.30267548 | 5.302675481 | 12.25277675 | 11.24297853 | 2.348551336 | 1.272882466 | 1.272882466 | 0.619584779 | 0.619584779 | 0.245462463 | 0.245462463 | N-methyl-L-lysine | null | null | null | 62.46701953 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 24.75582106 | 158.1419132 | 2.0 | 2.818181818 | 3.363636364 | 0.875 | null | null | null | -0.41 | 11 | 140.101 | 91 | Me-Lys-OH | (2S)-6-amino-2-(methylamino)hexanoic acid | 207101.4561 | 1.279469016 | 6.309762528 | 4.92617957 | 93.96067456 | null | 11.83447342 | 0.330473494 | 11.83447342 | 0.136594479 | 0.957998158 | 0.136594479 | -4.505462963 | -0.330473494 | 0.2445 | 46.4444 | 158.245 | null | null | null | Backbone | 2 | 3 | null | K | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 9 | 0 | 0 | 0 | 66 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.372924901 | 33.19436329 | 19.19061979 | 7.388651025 | null | null | PEPTIDE | 7010497 | H | OH | H | null | null | null | null | null | 0 | null | 29.55035824 | 6.262212162 | 0.0 | 4.899909731 | 5.719716976 | 25.13666717 | 20.44851348 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.719716976 | 0.0 | 0.0 | 0.0 | 37.62852785 | 4.794537184 | 0.0 | 41.0509116 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | meK | 46.33 | null | 133.6223026 | 0.0 | 10.78385314 | 0.0 | -0.957998158 | 0.0 | -4.425283447 | -15.72340656 | -11.88280093 | 0.0 | 1.0 | null | null | CN(C)[C@H](C=O)CCCCN | [41, 1025, 2291] | ['3', '0', '0', '0', '0', '0'] | 3 | [1, 0, 0, 0, 0, 0, 1, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.444853638 | CN[C@@H](CCCCN)C(=O)O |
4d8f960877a9f95281e7d58575d39a774ca200042b566dd1a0b1f4dd45c1275f | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 93 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 94 | null | null | null | 1 | -2.99e-16 | -2.669149746 | -7.26e-17 | -2.763830477 | -3.53e-17 | -1.081147293 | 4.93e-16 | -0.244215837 | 3.661370348 | 1217.379577 | null | [*]N[C@@H](CCCCNC(=O)OCc1ccccc1)C([*])=O |$_R1;;;;;;;;;;;;;;;;;;;_R2;$| | null | 33.98060947 | 31.61917206 | 9.619172062 | 18.31201338 | 15.60535096 | 4.710923772 | 2.631110731 | 2.631110731 | 1.395373495 | 1.395373495 | 0.686823189 | 0.686823189 | N6-benzyloxycarbonyl-L-lysine | null | null | null | 103.918963 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 30.23885528 | 278.1630426 | 1.65 | 2.45 | 3.15 | 0.466666667 | null | null | null | -1.88 | 20 | 256.176 | 94 | H-Lys(Cbz)-OH | (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid | 111812595.2 | 3.299467579 | 9.973463613 | 6.894344177 | 150.2776602 | null | 12.57250865 | 0.444690122 | 12.57250865 | 0.406964596 | 0.971857799 | 0.406964596 | -4.654760202 | -0.444690122 | 1.87 | 77.3924 | 278.352 | null | null | null | Backbone | 2 | 5 | null | K | 0 | 0 | 0 | 1 | 0 | 1 | 4 | 2 | 5 | 0 | 10 | 0 | 0 | 0 | 110 | null | null | null | null | 20.15102684 | 15.60379804 | 1.411842078 | 0.0 | 0.0 | 6.093240071 | 0.0 | 4.794537184 | 0.0 | 0.0 | 30.21209354 | 31.6580531 | 21.5752038 | 16.98396092 | null | null | PEPTIDE | 1715626 | H | OH | - | null | null | null | null | null | 1 | null | 44.5647926 | 12.35545223 | 0.0 | 10.61962671 | 0.0 | 31.69565242 | 13.47268658 | 35.77554503 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 4.794537184 | 0.0 | 0.0 | 31.84603129 | 16.09038538 | 0.0 | 52.09739732 | 30.21209354 | 2.823684157 | 0.0 | 0 | null | null | Lys(Cbz) | 67.43 | null | 173.778722 | 0.0 | 24.46604343 | -2.31485434 | -1.306819244 | 0.0 | -9.99180159 | -18.96776241 | -12.08019454 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCCCNC(=O)OCc1ccccc1 | [1889] | ['1', '0', '0', '0', '0', '0'] | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.534340702 | N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O |
2a3619bacb5f09a0aeb43abaa8bac950e60a84c58e3a4792f5cb4079ecd986f8 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 94 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 95 | null | null | null | 1 | -0.194101759 | -2.7066162 | -0.102628596 | -2.794077009 | -0.000607948 | -1.109724793 | -2.77e-15 | -0.247599491 | 7.227536834 | 779.5288278 | null | CC(C)NCCCC[C@H](N[*])C([*])=O |$;;;;;;;;;;_R1;;_R2;$| | null | 29.23205081 | 28.30267548 | 6.302675481 | 14.75277675 | 13.74297853 | 2.848551336 | 1.509685865 | 1.509685865 | 0.675486479 | 0.675486479 | 0.27854239 | 0.27854239 | N6-isopropyl-L-lysine | null | null | null | 75.21286933 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 30.23885528 | 186.1732133 | 1.769230769 | 2.615384615 | 3.230769231 | 0.9 | null | null | null | -0.41 | 13 | 164.123 | 95 | H-Lys(iPr)-OH | (2S)-2-amino-6-(propan-2-ylamino)hexanoic acid | 2559605.539 | 1.498899775 | 8.200189637 | 7.935125108 | 112.3104408 | null | 11.7982766 | 0.314533317 | 11.7982766 | 0.136384973 | 1.128045044 | 0.136384973 | -4.670433673 | -0.314533317 | 0.9416 | 55.9014 | 186.299 | null | null | null | Backbone | 2 | 3 | null | K | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 11 | 0 | 0 | 0 | 78 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 20.07670914 | 26.21853639 | 30.69154648 | 7.388651025 | null | null | PEPTIDE | 7010704 | H | OH | - | null | null | null | null | null | 0 | null | 35.03339246 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 44.85834388 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 31.77068368 | 4.794537184 | 0.0 | 60.23773006 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Lys(iPr) | 41.13 | null | 166.2288997 | 0.0 | 11.7982766 | -2.387692508 | 0.0 | 0.0 | -8.673380417 | -16.50440362 | -16.54503304 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCCCNC(C)C | [1886, 1887, 1888] | ['3', '0', '0', '0', '0', '0'] | 3 | [0, 0, 0, 0, 0, 0, 1, 1, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.43772616 | CC(C)NCCCC[C@H](N)C(=O)O |
ee3f49350746c0997f923adf0cf6fd9da25b74902ffc57a880fdaf1557f6db6b | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 95 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 96 | null | null | null | 6 | -0.194101782 | -2.681014019 | -0.102628646 | -2.770168846 | -0.000608247 | -1.092404168 | -1.06e-15 | -0.246286715 | 6.822361669 | 622.3310991 | null | CNCCCC[C@H](N[*])C([*])=O |$;;;;;;;;_R1;;_R2;$| | null | 24.23205081 | 23.30267548 | 5.302675481 | 12.25277675 | 11.24297853 | 2.348551336 | 1.161079067 | 1.161079067 | 0.56368308 | 0.56368308 | 0.22264069 | 0.22264069 | N6-methyl-L-lysine | null | null | null | 62.46701953 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 24.75582106 | 158.1419132 | 1.909090909 | 2.818181818 | 3.454545455 | 0.875 | null | null | null | -0.41 | 11 | 140.101 | 96 | H-Lys(Me)-OH | (2S)-2-amino-6-(methylamino)hexanoic acid | 230504.4745 | 1.279469016 | 7.694275287 | 6.007101147 | 93.96067456 | null | 11.62410305 | 0.319752114 | 11.62410305 | 0.136384973 | 0.967980796 | 0.136384973 | -4.419583333 | -0.319752114 | 0.163 | 46.6894 | 158.245 | null | null | null | Backbone | 2 | 3 | null | K | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 3 | 0 | 9 | 0 | 0 | 0 | 66 | null | null | null | null | 15.41416389 | 10.45665488 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.372924901 | 33.19436329 | 19.19061979 | 7.388651025 | null | null | PEPTIDE | 164795 | H | OH | - | null | null | null | null | null | 0 | null | 29.55035824 | 6.262212162 | 0.0 | 10.61962671 | 0.0 | 25.13666717 | 20.44851348 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 0.0 | 0.0 | 0.0 | 32.72861812 | 4.794537184 | 0.0 | 41.0509116 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Lys(Me) | 41.13 | null | 133.1849357 | 0.0 | 11.62410305 | -2.008618433 | 0.0 | 0.0 | -4.238075751 | -15.6226446 | -11.52303331 | 0.0 | 1.0 | null | null | CNCCCC[C@@H](C=O)NC | [1894] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.409547107 | CNCCCC[C@H](N)C(=O)O |
99210b1c253eaf7ca320a69c4c116578665d30d849182bb1758e9603ca6e7ae2 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 96 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 97 | null | null | null | 6 | -0.109378403 | -2.69880959 | -0.101951085 | -2.759155128 | -8.05e-16 | -1.095300866 | -8.22e-16 | -0.246585092 | 7.223213419 | 689.3296595 | null | CNCCCC[C@H](N(C)[*])C([*])=O |$;;;;;;;;;_R1;;_R2;$| | null | 26.73205081 | 25.80267548 | 5.802675481 | 13.46410162 | 12.51937173 | 2.572158134 | 1.384685865 | 1.384685865 | 0.675486479 | 0.675486479 | 0.273413313 | 0.273413313 | N-methyl-N6-methyl-L-lysine | null | null | null | 69.0329428 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 27.45625465 | 172.1575633 | 1.916666667 | 2.75 | 3.333333333 | 0.888888889 | null | null | null | -0.41 | 12 | 152.112 | 97 | Me-Lys(Me)-OH | (2S)-2,6-bis(methylamino)hexanoic acid | 657823.4453 | 1.389045277 | 7.250472381 | 5.267906559 | 103.2874725 | null | 11.94076972 | 0.319752114 | 11.94076972 | 0.136594479 | 1.020498158 | 0.136594479 | -4.630888133 | -0.319752114 | 0.5052 | 51.3167 | 172.272 | null | null | null | Backbone | 1 | 3 | null | K | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 10 | 0 | 0 | 0 | 72 | null | null | null | null | 15.00426027 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.372924901 | 40.17019019 | 23.30289545 | 7.388651025 | null | null | PEPTIDE | 25201466 | H | OH | - | null | null | null | null | null | 0 | null | 32.25079183 | 6.262212162 | 0.0 | 10.20972308 | 0.0 | 25.13666717 | 27.42434039 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 44.60435475 | 4.794537184 | 0.0 | 45.16318727 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Me_Lys(Me) | 32.34 | null | 149.6834714 | 0.0 | 10.83763208 | -1.020498158 | 0.0 | 0.0 | -4.524534084 | -16.29181977 | -16.01758476 | 0.0 | 1.0 | null | null | CNCCCC[C@@H](C=O)N(C)C | [42] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.448294259 | CNCCCC[C@H](NC)C(=O)O |
4d42e5e1e48603ff93d1c63f7ef033638a17bc2f55111d261c45fb321e85d0b2 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 97 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 98 | null | null | null | 5 | -0.140797857 | -2.699386211 | -0.10262665 | -2.765989194 | -2.75e-16 | -1.101986573 | -7.11e-16 | -0.246571509 | 7.132337877 | 689.3296595 | null | CN(C)CCCC[C@H](N[*])C([*])=O |$;;;;;;;;;_R1;;_R2;$| | null | 26.73205081 | 25.80267548 | 5.802675481 | 13.46410162 | 12.51937173 | 2.572158134 | 1.384685865 | 1.384685865 | 0.619584779 | 0.619584779 | 0.25059154 | 0.25059154 | N6,N6-dimethyl-L-lysine | null | null | null | 69.0329428 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 27.45625465 | 172.1575633 | 1.916666667 | 2.75 | 3.333333333 | 0.888888889 | null | null | null | -0.41 | 12 | 152.112 | 98 | H-Lys(Me2)-OH | (2S)-2-amino-6-(dimethylamino)hexanoic acid | 646604.621 | 1.389045277 | 7.250472381 | 6.309762528 | 103.2874725 | null | 11.73039934 | 0.310793275 | 11.73039934 | 0.136384973 | 1.030480796 | 0.136384973 | -4.582083333 | -0.310793275 | 0.5052 | 51.3167 | 172.272 | null | null | null | Backbone | 1 | 3 | null | K | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 10 | 0 | 0 | 0 | 72 | null | null | null | null | 15.00426027 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 6.372924901 | 40.17019019 | 23.30289545 | 7.388651025 | null | null | PEPTIDE | 193344 | H | OH | - | null | null | null | null | null | 0 | null | 32.25079183 | 6.262212162 | 0.0 | 10.20972308 | 0.0 | 25.13666717 | 27.42434039 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 44.60435475 | 4.794537184 | 0.0 | 45.16318727 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Lys(Me2) | 32.34 | null | 149.6866137 | 0.0 | 10.69991855 | -1.093154998 | 0.0 | 0.0 | -4.337326389 | -16.19105781 | -16.0983264 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCCCN(C)C | [582, 583, 588, 589, 606, 1890, 1892, 1893, 1895, 1896, 1897, 1898, 7999, 8000, 8001, 8002, 8003, 8004, 8005, 8006, 8007] | ['21', '0', '0', '0', '0', '0'] | 21 | [0, 0, 0, 0, 1, 7, 1, 3, 6, 3, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.448294259 | CN(C)CCCC[C@H](N)C(=O)O |
1f8afc212b4bd63d59e8b5b3ff89f6d0659206f2382c1751df6b0b3e93317b6f | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 98 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 99 | null | null | null | 4 | -8.6e-17 | -2.67010228 | 3.92e-17 | -2.765923947 | 8.92e-17 | -1.081104107 | 10.28188708 | -0.24412624 | 6.838954807 | 723.4998356 | null | [*]N[C@@H](CCCCNC(=O)C(F)(F)F)C([*])=O |$_R1;;;;;;;;;;;;;;;_R2;$| | null | 25.80940108 | 22.34481719 | 7.344817191 | 13.16346035 | 10.76404938 | 3.369622191 | 1.9639907 | 1.9639907 | 0.907728977 | 0.907728977 | 0.336799882 | 0.336799882 | N6-trifluoroacetyl-L-lysine | null | null | null | 67.57467087 | 22.76031951 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.64354539 | 240.1085624 | 1.75 | 2.4375 | 2.9375 | 0.777777778 | null | null | null | -1.11 | 16 | 225.105 | 99 | H-Lys(Tfa)-OH | (2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid | 572904.662 | 3.44194642 | 7.210865572 | 6.387888507 | 112.7688335 | null | 12.51917031 | 0.470662199 | 12.51917031 | 0.470662199 | 1.168506078 | 0.348280167 | -5.938020742 | -0.348280167 | 0.6221 | 51.8274 | 240.225 | null | null | null | Backbone | 2 | 4 | null | K | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 7 | 0 | 8 | 0 | 0 | 0 | 94 | null | null | null | null | 15.41416389 | 9.044812797 | 1.411842078 | 0.0 | 0.0 | 12.08347825 | 4.794537184 | 0.0 | 13.17124514 | 0.0 | 0.0 | 26.0946016 | 21.5752038 | 7.388651025 | null | null | PEPTIDE | 7009573 | H | OH | - | null | null | null | null | null | 0 | null | 43.4038649 | 12.16939189 | 0.0 | 10.61962671 | 0.0 | 31.31296569 | 13.47268658 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 10.61962671 | 13.17124514 | 0.0 | 0.0 | 37.83626946 | 9.589074368 | 0.0 | 36.93863593 | 0.0 | 2.823684157 | 0.0 | 0 | null | null | Lys(Tfa) | 58.2 | null | 147.9863414 | 0.0 | 22.72782523 | -2.837875764 | 0.0 | -3.323101432 | -4.410641652 | -22.55584984 | -8.503364626 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCCCNC(=O)C(F)(F)F | [2418] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.506426963 | N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O |
dddbd9eb76aa80bcbb4702cc39234f47373b5af65fae8781a22803b2e3760c40 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 99 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 100 | null | null | null | 2 | -0.194100848 | -2.681834513 | -0.102628598 | -2.764812189 | -0.000608559 | -1.135050895 | -1.87e-15 | -0.247611712 | 6.857374544 | 473.5217103 | null | CC(C)C[C@H](N[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.09807621 | 9.348551336 | 1.901337741 | 1.062472269 | 1.062472269 | 0.451879681 | 0.451879681 | 0.194689841 | 0.194689841 | Leucine | null | null | null | 50.53641171 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 129.1153641 | 2.222222222 | 3.0 | 3.444444444 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 100 | H-Leu-OH | (2S)-2-amino-4-methylpentanoic acid | 25999.67946 | 0.981049145 | 4.503290913 | 4.154246396 | 77.77290213 | null | 11.47788407 | 0.310784868 | 11.47788407 | 0.136395428 | 0.976087963 | 0.136395428 | -4.272337963 | -0.310784868 | 0.8194 | 38.3667 | 129.203 | null | null | null | Backbone | 1 | 2 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.70378423 | 19.24270949 | 16.44910267 | 7.388651025 | null | null | PEPTIDE | 6106 | H | OH | - | null | null | null | null | null | 0 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 26.0946016 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 5.893957685 | 39.26732892 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | L | 29.1 | null | 109.1766175 | 0.0 | 11.47788407 | -0.976087963 | 0.0 | -4.170625 | -4.122222222 | -6.65775463 | -11.56114512 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CC(C)C | [2, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 16, 17, 18, 19, 20, 21, 23, 24, 25, 26, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 54, 55, 56, 57, 62, 63, 64, 65, 66, 67, 71, 72, 73, 74, 75, 76, 77, 79, 80, 82, 86, 87, 100, 101, 103, 105, 106, 107, 108, 109, 110, 112, 113, 11... | ['2,962', '1,220', '348', '84', '4', '0'] | 4,618 | [173, 2, 11, 22, 107, 245, 534, 741, 1302, 1010, 351, 109, 11, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.569266198 | CC(C)C[C@H](N)C(=O)O |
b3fbe2b7fd51199728e3169a7c1af253248fb721bc7c8a18cab900fa6c1b9728 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 100 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 101 | null | null | null | 7 | -0.194100848 | -2.681834513 | -0.102628598 | -2.764812189 | -0.000608559 | -1.135050895 | -1.87e-15 | -0.247611712 | 6.857374544 | 473.5217103 | null | CC(C)C[C@@H](N[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.09807621 | 9.348551336 | 1.901337741 | 1.062472269 | 1.062472269 | 0.451879681 | 0.451879681 | 0.194689841 | 0.194689841 | D-leucine | null | null | null | 50.53641171 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 129.1153641 | 2.222222222 | 3.0 | 3.444444444 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 101 | H-D-Leu-OH | (2R)-2-amino-4-methylpentanoic acid | 25999.67946 | 0.981049145 | 4.503290913 | 4.154246396 | 77.77290213 | null | 11.47788407 | 0.310784868 | 11.47788407 | 0.136395428 | 0.976087963 | 0.136395428 | -4.272337963 | -0.310784868 | 0.8194 | 38.3667 | 129.203 | null | null | null | Backbone | 1 | 2 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.70378423 | 19.24270949 | 16.44910267 | 7.388651025 | null | null | PEPTIDE | 439524 | H | OH | - | null | null | null | null | null | 0 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 26.0946016 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 5.893957685 | 39.26732892 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dL | 29.1 | null | 109.1766175 | 0.0 | 11.47788407 | -0.976087963 | 0.0 | -4.170625 | -4.122222222 | -6.65775463 | -11.56114512 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)CC(C)C | [2, 3, 4, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 23, 24, 608, 609, 610, 611, 616, 618, 869, 874, 1000, 1001, 1002, 1003, 1004, 1005, 1006, 1007, 1011, 1012, 1014, 1016, 1017, 1028, 1045, 1046, 1047, 1048, 1049, 1051, 1052, 1055, 1057, 1058, 1059, 1062, 1063, 1064, 1066, 1067, 1068, 1069, 1070, 1071... | ['2,161', '805', '208', '35', '0', '0'] | 3,209 | [135, 0, 14, 14, 40, 118, 352, 621, 978, 799, 124, 10, 4, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.569266198 | CC(C)C[C@@H](N)C(=O)O |
b4f76ea3f02abc8fcf3a78b464d3865dd7e63a538582c8fc80e9c588ed4284ac | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 101 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 102 | null | null | null | 7 | -0.10937142 | -2.703281176 | -0.101951037 | -2.750092958 | -5.97e-16 | -1.136725393 | -1.2e-15 | -0.248366801 | 7.317428148 | 537.4433791 | null | CC(C)C[C@H](N(C)[*])C([*])=O |$;;;;;;;_R1;;_R2;$| | null | 22.65470054 | 21.85546189 | 4.855461886 | 11.30940108 | 10.62494454 | 2.124944538 | 1.286079067 | 1.286079067 | 0.56368308 | 0.56368308 | 0.245462463 | 0.245462463 | N-methyl-L-leucine | null | null | null | 57.10233498 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 23.30289545 | 143.1310142 | 1.9 | 2.6 | 3.0 | 0.875 | null | null | null | -0.37 | 10 | 126.094 | 102 | Me-Leu-OH | (2S)-4-methyl-2-(methylamino)pentanoic acid | 74088.59743 | 1.091819046 | 4.446244516 | 3.616587863 | 87.0997001 | null | 11.79455074 | 0.301626338 | 11.79455074 | 0.136604942 | 1.038587963 | 0.136604942 | -4.487962963 | -0.301626338 | 1.1616 | 42.994 | 143.23 | null | null | null | Backbone | 0 | 2 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 8 | 0 | 0 | 0 | 60 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 13.70378423 | 26.21853639 | 20.56137834 | 7.388651025 | null | null | PEPTIDE | 2777993 | H | OH | - | null | null | null | null | null | 0 | null | 28.09743264 | 6.262212162 | 0.0 | 4.899909731 | 5.893957685 | 26.0946016 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 5.893957685 | 43.37960459 | 0.0 | 0.0 | 0.0 | 0 | null | null | meL | 20.31 | null | 125.4968599 | 0.0 | 10.75596277 | 0.0 | 0.0 | -4.333125 | -4.408680556 | -7.03900463 | -16.0553458 | 0.0 | 1.0 | null | null | CC(C)C[C@@H](C=O)N(C)C | [1, 22, 25, 26, 27, 28, 29, 31, 32, 50, 51, 52, 53, 54, 56, 57, 58, 59, 60, 61, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 1... | ['2,771', '1,411', '541', '153', '62', '3'] | 4,941 | [69, 5, 22, 28, 88, 234, 448, 595, 1326, 1285, 612, 221, 8, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.550366122 | CN[C@@H](CC(C)C)C(=O)O |
ef5f55ff069f03ff19d56ef37b726ff35887cfb9d6c66656d1d1225855405613 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 102 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 103 | null | null | null | 6 | -0.10937142 | -2.703281176 | -0.101951037 | -2.750092958 | -5.97e-16 | -1.136725393 | -1.2e-15 | -0.248366801 | 7.317428148 | 537.4433791 | null | CC(C)C[C@@H](N(C)[*])C([*])=O |$;;;;;;;_R1;;_R2;$| | null | 22.65470054 | 21.85546189 | 4.855461886 | 11.30940108 | 10.62494454 | 2.124944538 | 1.286079067 | 1.286079067 | 0.56368308 | 0.56368308 | 0.245462463 | 0.245462463 | N-methyl-D-leucine | null | null | null | 57.10233498 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 23.30289545 | 143.1310142 | 1.9 | 2.6 | 3.0 | 0.875 | null | null | null | -0.37 | 10 | 126.094 | 103 | Me-D-Leu-OH | (2R)-4-methyl-2-(methylamino)pentanoic acid | 74088.59743 | 1.091819046 | 4.446244516 | 3.616587863 | 87.0997001 | null | 11.79455074 | 0.301626338 | 11.79455074 | 0.136604942 | 1.038587963 | 0.136604942 | -4.487962963 | -0.301626338 | 1.1616 | 42.994 | 143.23 | null | null | null | Backbone | 0 | 2 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 8 | 0 | 0 | 0 | 60 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 0.0 | 0.0 | 13.70378423 | 26.21853639 | 20.56137834 | 7.388651025 | null | null | PEPTIDE | 6951123 | H | OH | - | null | null | null | null | null | 0 | null | 28.09743264 | 6.262212162 | 0.0 | 4.899909731 | 5.893957685 | 26.0946016 | 13.9516538 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 31.13166816 | 4.794537184 | 5.893957685 | 43.37960459 | 0.0 | 0.0 | 0.0 | 0 | null | null | Me_dL | 20.31 | null | 125.4968599 | 0.0 | 10.75596277 | 0.0 | 0.0 | -4.333125 | -4.408680556 | -7.03900463 | -16.0553458 | 0.0 | 1.0 | null | null | CC(C)C[C@H](C=O)N(C)C | [25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 969, 970, 972, 974, 975, 978, 979, 980, 999, 1008, 1009, 1010, 1011, 1012, 1013, 1014, 1015, 1016, 1018, 1027, 1028, 1029, 1030, 1032, 1034, 1035, 1038, 1041, 1042, 1043, 1044, 1050, 1053, 1054, 1056, 1057, 1059, 1060, 1061, 10... | ['2,076', '727', '122', '5', '0', '0'] | 2,930 | [74, 0, 6, 4, 11, 51, 187, 436, 938, 1005, 202, 5, 11, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.550366122 | CN[C@H](CC(C)C)C(=O)O |
10f7d97e4b088bfcf482e6ae657dda6005fde625414ab07ae8b02cd60e8ecf4c | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 103 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 104 | null | null | null | 9 | -2.66e-16 | -2.718994768 | -0.048555422 | -2.807605272 | -6.91e-16 | -1.135698793 | -6.95e-16 | -0.247905038 | 7.548045961 | 551.4433791 | null | CC(C)C[C@](C)(N[*])C([*])=O |$;;;;;;;_R1;;_R2;$| | null | 22.65470054 | 21.85546189 | 4.855461886 | 11.34807621 | 10.59855134 | 2.151337741 | 1.424275668 | 1.424275668 | 0.621312417 | 0.621312417 | 0.257189841 | 0.257189841 | 2-methyl-L-leucine | null | null | null | 56.90933661 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 23.34397898 | 143.1310142 | 2.2 | 3.0 | 3.4 | 0.875 | null | null | null | -0.37 | 10 | 126.094 | 104 | H-aMeLeu-OH | (2S)-2-amino-2,4-dimethylpentanoic acid | 78699.35452 | 1.091819046 | 3.71450068 | 2.968144675 | 86.94778525 | null | 11.95225907 | 0.308478516 | 11.95225907 | 0.139242843 | 1.121921296 | 0.139242843 | -4.558796296 | -0.308478516 | 1.2095 | 42.9837 | 143.23 | null | null | null | Backbone | 1 | 2 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 8 | 0 | 0 | 0 | 60 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.70378423 | 26.0946016 | 20.56137834 | 5.538925252 | null | null | PEPTIDE | 446181 | H | OH | - | null | null | null | null | null | 0 | null | 28.13851616 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 32.46752651 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 18.77696431 | 4.794537184 | 5.893957685 | 48.86073815 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | aMeLeu | 29.1 | null | 125.8756222 | 0.0 | 11.95225907 | -1.121921296 | -4.434722222 | -4.38625 | 0.0 | -7.152546296 | -16.31577475 | 0.0 | 1.0 | null | null | CN[C@](C)(C=O)CC(C)C | [5640] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.599234673 | CC(C)C[C@](C)(N)C(=O)O |
268e3eaf1c07a9a330fff60b7893eec6d2ab61a621934657c543fe0906053245 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 104 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 105 | null | null | null | 1 | -0.15543292 | -2.692520393 | -0.029353152 | -2.832300295 | -1.93e-16 | -1.11921038 | -1.12e-15 | -0.247898536 | 7.486618713 | 573.9257002 | null | CC(C)[C@@H](O[*])[C@@H](N[*])C([*])=O |$;;;;;_R3;;;_R1;;_R2;$| | null | 23.36180732 | 22.26371018 | 5.263710176 | 11.80518299 | 10.75679963 | 2.309586031 | 1.368658487 | 1.368658487 | 0.752678409 | 0.752678409 | 0.337713275 | 0.337713275 | (3R)-3-hydroxy-D-leucine | null | null | null | 57.28145729 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 23.34397898 | 159.1259288 | 1.909090909 | 2.727272727 | 3.181818182 | 0.875 | null | null | null | -0.41 | 11 | 142.093 | 105 | H-D-Leu(3R-OH)-OH | (2R,3R)-2-amino-3-hydroxy-4-methylpentanoic acid | 127083.7333 | 1.377515517 | 5.267906559 | 2.991322554 | 92.06133048 | null | 11.82005527 | 0.379103198 | 11.82005527 | 0.139059912 | 1.102337963 | 0.139059912 | -4.600462963 | -0.379103198 | 0.4443 | 44.5467 | 159.229 | null | null | null | Backbone | 1 | 3 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 9 | 0 | 0 | 0 | 66 | null | null | null | null | 14.84121349 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.70378423 | 12.86978459 | 20.74553802 | 18.95170328 | null | null | PEPTIDE | 10942590 | H | OH | H | null | null | null | null | null | 0 | null | 32.87537911 | 6.262212162 | 0.0 | 5.309813353 | 5.893957685 | 25.80169473 | 14.01377936 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 32.37390202 | 9.531400138 | 5.893957685 | 35.63592113 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dLeu(3R-OH) | 38.33 | null | 129.30863 | 0.0 | 11.82005527 | -1.102337963 | 0.0 | -4.453958333 | -4.405555556 | -7.153240741 | -12.16823696 | -3.928689059 | 1.0 | null | null | CN[C@@H](C=O)[C@H](OC)C(C)C | [959] | ['1', '0', '0', '0', '0', '0'] | 1 | [1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.591630298 | CC(C)[C@@H](O)[C@@H](N)C(=O)O |
6c5a1643aa50ea7a43a73719dd5c3652ecd5589b48741051a9b4eff7019ddea7 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 105 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 106 | null | null | null | 5 | -0.152329444 | -2.656997508 | -0.029360668 | -2.636757676 | -4.98e-16 | -1.136243493 | -9.27e-16 | -0.247346134 | 6.60552449 | 443.2169155 | null | CC(C)C[C@H](O[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 19.28445705 | 18.31649658 | 4.316496581 | 9.650482454 | 8.862372436 | 1.862372436 | 1.03324829 | 1.03324829 | 0.433290812 | 0.433290812 | 0.185395406 | 0.185395406 | Leucic acid | null | null | null | 45.35084947 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 4.736862954 | 19.19061979 | 130.0993797 | 2.111111111 | 2.888888889 | 3.333333333 | 0.857142857 | null | null | null | -0.37 | 9 | 116.075 | 106 | N.D | (2S)-2-hydroxy-4-methylpentanoic acid | 15442.49342 | 1.07385794 | 4.503290913 | 4.154246396 | 75.87355805 | null | 11.30413407 | 0.373981816 | 11.30413407 | 0.148246531 | 2.34375 | 0.148246531 | -4.20462963 | -0.373981816 | 1.2464 | 36.316 | 130.187 | null | null | null | Backbone | 0 | 2 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 9.531400138 | 13.71298875 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 13.70378423 | 12.26688259 | 19.37477946 | 5.483034225 | null | null | PEPTIDE | 83697 | H | OH | - | null | null | null | null | null | 0 | null | 28.72201992 | 6.262212162 | 0.0 | 0.0 | 5.893957685 | 26.15672716 | 7.037952459 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 0.0 | 19.38018265 | 9.531400138 | 5.893957685 | 39.26732892 | 0.0 | 0.0 | 0.0 | 0 | null | null | (N->O)Leu | 26.3 | null | 104.5369879 | 0.0 | 11.30413407 | 0.0 | 0.0 | -4.114375 | 0.0 | -10.62893519 | -7.802378118 | -3.628767007 | 1.0 | null | null | CO[C@H](C=O)CC(C)C | [953, 954, 2458, 2460, 2461] | ['5', '0', '0', '0', '0', '0'] | 5 | [0, 0, 0, 0, 0, 0, 0, 0, 2, 3, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.5351652 | CC(C)C[C@H](O)C(=O)O |
03ab8d08d8259330399d60ea3a08cc705cd7af72415ddd06302667ea64dc33f9 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 107 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 108 | null | null | null | 3 | -0.090041786 | -2.60027991 | -8.72e-17 | -2.755013116 | -2.94e-16 | -0.989374267 | -5.15e-17 | -0.245720767 | 6.110887376 | 429.2267019 | null | CSCC[C@H](N[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 18.36180732 | 17.26371018 | 5.080206757 | 9.305182993 | 8.256799627 | 2.626082612 | 0.891596414 | 1.299844705 | 0.428941754 | 0.633065899 | 0.150140951 | 0.29784657 | Methionine | null | null | null | 54.58943572 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.86094475 | 147.071785 | 2.444444444 | 3.333333333 | 3.888888889 | 0.833333333 | null | null | null | -0.02 | 9 | 134.139 | 108 | H-Met-OH | (2S)-2-amino-4-methylsulfanylbutanoic acid | 11398.47947 | 1.299185461 | 6.105313283 | 4.481253133 | 78.72112904 | null | 11.32371268 | 0.310768087 | 11.32371268 | 0.136416296 | 0.552604403 | 0.136416296 | -3.805555556 | -0.310768087 | 0.5264 | 41.9107 | 147.243 | null | null | null | Backbone | 1 | 2 | null | M | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 3 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 11.76188495 | 0.0 | 0.0 | 25.23763279 | 13.70758556 | 7.388651025 | null | null | PEPTIDE | 6137 | H | OH | - | null | null | null | null | null | 0 | null | 22.65548194 | 18.02409711 | 0.0 | 5.309813353 | 0.0 | 12.39081737 | 18.86470789 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 11.76188495 | 31.14481252 | 4.794537184 | 0.0 | 22.82202758 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | M | 29.1 | null | 93.61431193 | -0.552604403 | 11.32371268 | -0.812261432 | -3.457083333 | 0.0 | -3.805555556 | -9.053118268 | -3.50740162 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CCSC | [7258, 7279, 7286, 7289, 7293, 7320, 7324] | ['7', '0', '0', '0', '0', '0'] | 7 | [0, 0, 0, 0, 0, 1, 2, 3, 1, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.57499276 | CSCC[C@H](N)C(=O)O |
3aa62c9363213cfdf88d2e04458d8f18b111ddbbce1276f43a2e00e7642bf540 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 108 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 109 | null | null | null | 4 | -0.089996313 | -2.644870955 | -2.77e-16 | -2.739968321 | -6.31e-17 | -1.031240791 | -5.98e-16 | -0.245819446 | 6.647887546 | 491.4799363 | null | CSCC[C@@H](C([*])=O)N(C)[*] |$;;;;;;_R2;;;;_R1$| | null | 20.86180732 | 19.76371018 | 5.580206757 | 10.51650786 | 9.533192829 | 2.84968941 | 1.115203212 | 1.523451503 | 0.540745153 | 0.744869298 | 0.200913574 | 0.348619193 | N-methyl-L-methionine | null | null | null | 61.155359 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.56137834 | 161.0874351 | 2.1 | 2.9 | 3.4 | 0.857142857 | null | null | null | -0.02 | 10 | 146.15 | 109 | Me-Met-OH | (2S)-2-(methylamino)-4-methylsulfanylbutanoic acid | 32373.12102 | 1.399538523 | 5.741442725 | 3.903486251 | 88.04792701 | null | 11.64037935 | 0.301625967 | 11.64037935 | 0.136625827 | 0.642315287 | 0.136625827 | -4.092013889 | -0.301625967 | 0.8686 | 46.538 | 161.27 | null | null | null | Backbone | 0 | 2 | null | M | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 3 | 0 | 8 | 0 | 0 | 0 | 60 | null | null | null | null | 4.794537184 | 7.632970719 | 0.0 | 0.0 | 0.0 | 0.0 | 4.899909731 | 0.0 | 11.76188495 | 0.0 | 0.0 | 32.21345969 | 17.81986123 | 7.388651025 | null | null | PEPTIDE | 6451891 | H | OH | - | null | null | null | null | null | 0 | null | 25.35591553 | 18.02409711 | 0.0 | 4.899909731 | 0.0 | 12.39081737 | 25.84053479 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 0.0 | 0.0 | 0.0 | 11.76188495 | 43.02054915 | 4.794537184 | 0.0 | 26.93430324 | 0.0 | 0.0 | 0.0 | 0 | null | null | meM | 20.31 | null | 109.7096334 | -0.642315287 | 10.76561791 | 0.0 | -3.619583333 | 0.0 | -4.092013889 | -9.533618906 | -7.587719907 | 0.0 | 1.0 | null | null | CSCC[C@@H](C=O)N(C)C | [7282] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.557994496 | CN[C@@H](CCSC)C(=O)O |
1e10617527a743051c8dd36325afa8de2a0908102f1f46c60c3501cd29713a79 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 109 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 110 | null | null | null | 7 | -6.03e-17 | -2.596014805 | -1.59e-16 | -2.769443849 | -3.02e-17 | -0.989772994 | 1.15e-15 | -0.245721056 | 6.701921424 | 606.1770214 | null | CS(=O)(=O)CC[C@H](N[*])C([*])=O |$;;;;;;;;_R1;;_R2;$| | null | 20.15470054 | 18.08020676 | 5.896703338 | 10.09807621 | 8.59013296 | 3.626082612 | 1.29297113 | 2.50396885 | 0.512275087 | 0.883065899 | 0.191807617 | 0.42284657 | Methionine sulfone | null | null | null | 52.66480391 | 13.21233417 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 17.86094475 | 179.0616143 | 2.090909091 | 2.818181818 | 3.272727273 | 0.833333333 | null | null | null | -0.42 | 11 | 166.137 | 110 | H-Met(O2)-OH | (2S)-2-amino-4-methylsulfonylbutanoic acid | 27482.27006 | 1.904446648 | 4.456344969 | 5.997536534 | 85.2234174 | null | 11.8083083 | 0.310765448 | 11.8083083 | 0.147035592 | 1.053372543 | 0.147035592 | -6.020231481 | -0.310765448 | -0.792 | 43.2395 | 179.241 | null | null | null | Backbone | 1 | 4 | null | M | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 1 | 5 | 0 | 7 | 0 | 0 | 0 | 66 | null | null | null | null | 10.10435054 | 18.88206593 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 8.417796984 | 0.0 | 0.0 | 0.0 | 13.3487518 | 19.89150966 | 13.09360791 | null | null | PEPTIDE | 445282 | H | OH | - | null | null | null | null | null | 0 | null | 31.07327892 | 16.0994653 | 0.0 | 5.309813353 | 0.0 | 12.39081737 | 18.86470789 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 39.5626095 | 14.63179032 | 0.0 | 22.82202758 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Met(O2) | 63.24 | null | 115.9666097 | 0.0 | 11.34917564 | -1.053372543 | -4.505694444 | 0.0 | -4.208263889 | -10.97825716 | -3.716632535 | -6.020231481 | 1.0 | null | null | CN[C@H](C=O)CCS(C)(=O)=O | [596, 600, 601] | ['3', '0', '0', '0', '0', '0'] | 3 | [0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 2, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.561625554 | CS(=O)(=O)CC[C@H](N)C(=O)O |
a142258bc82a308d9fe5cdc77d899f004a28ec70f1e3e32ea0a3422ba86a9b5b | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 110 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 111 | null | null | null | 9 | -1.65e-16 | -2.534530186 | -1.65e-16 | -2.764179159 | -1.7e-16 | -0.975167165 | 0.0 | -0.244054477 | 5.932596868 | 380.6065264 | null | NC(=O)C[C@H](N[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 15.80940108 | 14.21092377 | 4.210923772 | 8.202135487 | 6.67070947 | 1.829068684 | 0.992624834 | 0.992624834 | 0.433812417 | 0.433812417 | 0.177576282 | 0.177576282 | Asparagine | null | null | null | 42.56556649 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 13.83083613 | 130.0742276 | 2.666666667 | 3.444444444 | 3.888888889 | 0.6 | null | null | null | -0.9 | 9 | 120.067 | 111 | H-Asn-OH | (2S)-2,4-diamino-4-oxobutanoic acid | 4436.555521 | 1.396398892 | 4.026688005 | 3.663380282 | 67.63569146 | null | 11.27376842 | 0.369616055 | 11.27376842 | 0.218936094 | 0.792076247 | 0.218936094 | -3.744560185 | -0.369616055 | -1.3513 | 32.7231 | 130.147 | null | null | null | Backbone | 3 | 4 | null | N | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 0 | 5 | 0 | 0 | 0 | 52 | null | null | null | null | 15.82406751 | 9.044812797 | 2.823684157 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 6.9758269 | 13.22671768 | 7.388651025 | null | null | PEPTIDE | 6267 | H | OH | - | null | null | null | null | null | 0 | null | 23.4199105 | 12.16939189 | 0.0 | 5.309813353 | 5.719716976 | 12.39081737 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 11.02953033 | 0.0 | 0.0 | 0.0 | 25.16311126 | 9.589074368 | 0.0 | 15.96823479 | 0.0 | 4.235526235 | 0.0 | 0 | null | null | N | 72.19 | null | 69.50996788 | 0.0 | 22.33560941 | -0.808796296 | -0.792076247 | -2.051296296 | -3.740393519 | -5.912314815 | -3.45736678 | 0.0 | 1.0 | null | null | CN[C@H](C=O)CC(N)=O | [965, 1101, 1891, 1892, 1893, 1894, 1895, 1896, 1897, 1898, 1900, 1901, 1902, 1903, 2289, 2291, 2292, 2293, 2294, 2385, 2406] | ['18', '2', '1', '0', '0', '0'] | 21 | [2, 0, 0, 0, 1, 0, 1, 1, 6, 10, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.461955096 | NC(=O)C[C@H](N)C(=O)O |
5889c519e5755bb8d8b95db5829179b099260a19668e5ac5123abf8aa51e3b23 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 111 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 112 | null | null | null | 7 | -1.65e-16 | -2.534530186 | -1.65e-16 | -2.764179159 | -1.7e-16 | -0.975167165 | 0.0 | -0.244054477 | 5.932596868 | 380.6065264 | null | NC(=O)C[C@@H](N[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 15.80940108 | 14.21092377 | 4.210923772 | 8.202135487 | 6.67070947 | 1.829068684 | 0.992624834 | 0.992624834 | 0.433812417 | 0.433812417 | 0.177576282 | 0.177576282 | D-asparagine | null | null | null | 42.56556649 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 13.83083613 | 130.0742276 | 2.666666667 | 3.444444444 | 3.888888889 | 0.6 | null | null | null | -0.9 | 9 | 120.067 | 112 | H-D-Asn-OH | (2R)-2,4-diamino-4-oxobutanoic acid | 4436.555521 | 1.396398892 | 4.026688005 | 3.663380282 | 67.63569146 | null | 11.27376842 | 0.369616055 | 11.27376842 | 0.218936094 | 0.792076247 | 0.218936094 | -3.744560185 | -0.369616055 | -1.3513 | 32.7231 | 130.147 | null | null | null | Backbone | 3 | 4 | null | N | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 2 | 4 | 0 | 5 | 0 | 0 | 0 | 52 | null | null | null | null | 15.82406751 | 9.044812797 | 2.823684157 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 6.9758269 | 13.22671768 | 7.388651025 | null | null | PEPTIDE | 439600 | H | OH | - | null | null | null | null | null | 0 | null | 23.4199105 | 12.16939189 | 0.0 | 5.309813353 | 5.719716976 | 12.39081737 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 11.02953033 | 0.0 | 0.0 | 0.0 | 25.16311126 | 9.589074368 | 0.0 | 15.96823479 | 0.0 | 4.235526235 | 0.0 | 0 | null | null | dN | 72.19 | null | 69.50996788 | 0.0 | 22.33560941 | -0.808796296 | -0.792076247 | -2.051296296 | -3.740393519 | -5.912314815 | -3.45736678 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)CC(N)=O | [1899] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.461955096 | NC(=O)C[C@@H](N)C(=O)O |
5e011828b4f6041efa933ee45df79c68288e530e91304706a967bac714a52732 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 113 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 114 | null | null | null | 3 | -2e-16 | -2.569991764 | -2.82e-16 | -2.760443921 | -1.39e-16 | -0.999463679 | 1.88e-16 | -0.246561357 | 6.480032702 | 520.7690264 | null | CN(C)C(=O)C[C@@H](N[*])C([*])=O |$;;;;;;;;_R1;;_R2;$| | null | 20.80940108 | 19.21092377 | 5.210923772 | 10.62478522 | 9.223495875 | 2.276282279 | 1.32803503 | 1.32803503 | 0.636902909 | 0.636902909 | 0.233477982 | 0.233477982 | N4,N4-dimethyl-D-asparagine | null | null | null | 55.69741305 | 9.589074368 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 19.23170331 | 158.1055277 | 2.181818182 | 2.909090909 | 3.363636364 | 0.714285714 | null | null | null | -0.9 | 11 | 144.089 | 114 | H-D-Asn(Me2)-OH | (2R)-2-amino-4-(dimethylamino)-4-oxobutanoic acid | 41379.33555 | 1.567401286 | 4.845799854 | 3.723163704 | 86.2892874 | null | 12.22251842 | 0.348760538 | 12.22251842 | 0.223570019 | 0.917076247 | 0.223570019 | -4.175810185 | -0.348760538 | -0.7484 | 42.2227 | 158.201 | null | null | null | Backbone | 1 | 4 | null | N | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 1 | 4 | 0 | 7 | 0 | 0 | 0 | 64 | null | null | null | null | 15.00426027 | 9.044812797 | 0.0 | 5.907179729 | 0.0 | 0.0 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0.0 | 6.9758269 | 35.40292282 | 7.388651025 | null | null | PEPTIDE | 101739211 | H | OH | - | null | null | null | null | null | 0 | null | 28.82077768 | 12.16939189 | 0.0 | 10.20972308 | 0.0 | 12.39081737 | 20.9274807 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 44.01467479 | 9.589074368 | 0.0 | 24.19278613 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | dAsn(Me2) | 49.41 | null | 100.0590377 | 0.0 | 22.70784439 | -0.967809902 | 0.0 | -2.467962963 | -4.065393519 | -6.543394747 | -11.13898762 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)CC(=O)N(C)C | [7439] | ['1', '0', '0', '0', '0', '0'] | 1 | [0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.547685676 | CN(C)C(=O)C[C@@H](N)C(=O)O |
711f4543d76d3c8131322263e87a0fbf803c77b5a670c55128e5745253910d9e | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 114 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 115 | null | null | null | 9 | -1.77e-16 | -2.551027032 | 2.36e-17 | -2.74907765 | 2.89e-16 | -0.976101677 | 10.09270701 | -0.244094387 | 3.103013756 | 1094.26955 | null | [*]N[C@@H](Cc1ccc2ccccc2c1)C([*])=O |$_R1;;;;;;;;;;;;;;;_R2;$| | null | 24.42820323 | 22.85546189 | 7.855461886 | 13.8448699 | 11.59855134 | 4.151337741 | 2.687472269 | 2.687472269 | 1.701879681 | 1.701879681 | 1.038439841 | 1.038439841 | 3-(2-naphthyl)-L-alanine | null | null | null | 89.57150066 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 213.1153641 | 1.625 | 2.4375 | 3.1875 | 0.214285714 | null | null | null | -1.67 | 16 | 198.16 | 115 | H-2Nal-OH | (2S)-2-amino-3-naphthalen-2-ylpropanoic acid | 1894778.287 | 2.767971847 | 4.903221869 | 2.283080255 | 116.4168345 | null | 11.901093 | 0.310518301 | 11.901093 | 0.136726298 | 0.576961491 | 0.136726298 | -3.810406628 | -0.310518301 | 2.1692 | 66.5637 | 213.28 | null | null | null | Backbone | 1 | 2 | null | A | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 1 | 2 | 0 | 5 | 0 | 0 | 0 | 82 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 42.29693095 | 29.68465172 | 6.853792781 | 16.98396092 | null | null | PEPTIDE | 185915 | H | OH | - | null | null | null | null | null | 2 | null | 25.39699905 | 17.03466059 | 0.0 | 5.309813353 | 0.0 | 12.39081737 | 6.9758269 | 47.86038245 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 11.16746209 | 0.0 | 24.75407128 | 42.29693095 | 1.411842078 | 10.77244843 | 0 | null | null | Nal | 29.1 | null | 117.0711568 | 0.0 | 11.901093 | -2.008804314 | -1.229508692 | 0.0 | -10.22062319 | -5.87465678 | -3.555323523 | 0.0 | 1.0 | null | null | CN[C@H](C=O)Cc1ccc2ccccc2c1 | [1160, 1163, 1166, 1167, 1168, 1169, 1170, 1171, 1172, 1173, 1200, 1203, 1206, 1207, 1208, 1209, 1210, 1211, 1212, 1213, 1240, 1243, 1246, 1247, 1248, 1249, 1250, 1251, 1252, 1253, 1280, 1283, 1286, 1287, 1288, 1289, 1290, 1291, 1292, 1293, 1320, 1323, 1326, 1327, 1328, 1329, 1330, 1331, 1332, 1333, 1360, 1363, 1366, 1... | ['106', '0', '0', '0', '0', '0'] | 106 | [5, 5, 8, 3, 17, 12, 11, 16, 16, 13, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.788548122 | N[C@@H](Cc1ccc2ccccc2c1)C(=O)O |
9d98a086276367e5dbb0fefd9f8ca6be1ade3dbb47dc0b39fcf2078d401f3768 | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 116 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 117 | null | null | null | 2 | -1.59e-16 | -2.550383748 | -2.98e-17 | -2.748617189 | 1.58e-16 | -0.975996596 | 10.05572039 | -0.244093386 | 3.200905097 | 1086.01955 | null | [*]N[C@H](Cc1cccc2ccccc12)C([*])=O |$_R1;;;;;;;;;;;;;;;_R2;$| | null | 24.42820323 | 22.85546189 | 7.855461886 | 13.8448699 | 11.59855134 | 4.151337741 | 2.687472269 | 2.687472269 | 1.764379681 | 1.764379681 | 1.100939841 | 1.100939841 | 3-(1-naphthyl)-D-alanine | null | null | null | 89.57150066 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 213.1153641 | 1.625 | 2.4375 | 3.25 | 0.214285714 | null | null | null | -1.67 | 16 | 198.16 | 117 | H-D-1-Nal-OH | (2R)-2-amino-3-naphthalen-1-ylpropanoic acid | 1923408.974 | 2.767971847 | 4.903221869 | 2.11906185 | 116.4168345 | null | 11.97738037 | 0.310517989 | 11.97738037 | 0.136726686 | 0.684195484 | 0.136726686 | -3.825971396 | -0.310517989 | 2.1692 | 66.5637 | 213.28 | null | null | null | Backbone | 1 | 2 | null | A | 0 | 0 | 0 | 2 | 0 | 2 | 2 | 1 | 2 | 0 | 5 | 0 | 0 | 0 | 82 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 42.29693095 | 29.68465172 | 6.853792781 | 16.98396092 | null | null | PEPTIDE | 6950505 | H | OH | - | null | null | null | null | null | 2 | null | 25.39699905 | 17.03466059 | 0.0 | 5.309813353 | 0.0 | 12.39081737 | 6.9758269 | 47.86038245 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 11.16746209 | 0.0 | 24.75407128 | 42.29693095 | 1.411842078 | 10.77244843 | 0 | null | null | d1-Nal | 29.1 | null | 117.3612052 | 0.0 | 11.97738037 | -2.250248488 | -1.173518519 | 0.0 | -10.37305726 | -5.891237297 | -3.567190636 | 0.0 | 1.0 | null | null | CN[C@@H](C=O)Cc1cccc2ccccc12 | [7073, 7074, 7075, 7078, 7079, 7080, 7084, 7085, 7086, 7087, 7088, 7089, 7090, 7091, 7107, 7126, 7145, 7149, 7160, 7161, 7170, 7171, 7179, 7184, 7187] | ['25', '0', '0', '0', '0', '0'] | 25 | [0, 0, 0, 0, 0, 0, 9, 3, 8, 5, 0, 0, 0, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.788548122 | N[C@H](Cc1cccc2ccccc12)C(=O)O |
dfcda15cca6d2b2c56882b97937524ea195b1b65b5d84937f6292b100fa1518e | cycpeptmpdb | peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv | tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl | 117 | all | CycPeptMPDB | CycPeptMPDB_Monomer_All | monomer | CycPeptMPDB_Monomer_All | null | null | 118 | null | null | null | 2 | -0.194101789 | -2.658764486 | -0.10262859 | -2.750413798 | -0.000608555 | -1.131514353 | -1e-15 | -0.248453245 | 6.581627357 | 491.0314853 | null | CCCC[C@H](N[*])C([*])=O |$;;;;;;_R1;;_R2;$| | null | 20.15470054 | 19.35546189 | 4.355461886 | 10.09807621 | 9.348551336 | 1.901337741 | 0.937472269 | 0.937472269 | 0.451879681 | 0.451879681 | 0.166738991 | 0.166738991 | Norleucine | null | null | null | 50.53641171 | 4.794537184 | 0.0 | 0.0 | 0.0 | 0 | 0 | 0 | 0 | 0.0 | 20.60246186 | 129.1153641 | 2.333333333 | 3.222222222 | 3.777777778 | 0.857142857 | null | null | null | -0.37 | 9 | 114.083 | 118 | H-Nle-OH | (2S)-2-aminohexanoic acid | 27482.27006 | 0.981049145 | 5.761061599 | 4.154246396 | 77.77290213 | null | 11.42154904 | 0.310793282 | 11.42154904 | 0.136384965 | 0.955594766 | 0.136384965 | -4.20150463 | -0.310793282 | 0.9635 | 38.4367 | 129.203 | null | null | null | Backbone | 1 | 2 | null | L | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 2 | 0 | 7 | 0 | 0 | 0 | 54 | null | null | null | null | 10.10435054 | 9.044812797 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 19.59774192 | 13.3487518 | 16.44910267 | 7.388651025 | null | null | PEPTIDE | 21236 | H | OH | - | null | null | null | null | null | 0 | null | 25.39699905 | 6.262212162 | 0.0 | 5.309813353 | 0.0 | 31.98855929 | 6.9758269 | 0.0 | 0 | 0.0 | null | null | null | null | null | null | null | 5.309813353 | 0.0 | 0.0 | 0.0 | 19.25593153 | 4.794537184 | 0.0 | 45.16128661 | 0.0 | 1.411842078 | 0.0 | 0 | null | null | Nle | 29.1 | null | 108.8364548 | 0.0 | 11.42154904 | -0.955594766 | 0.0 | 0.0 | -4.069097222 | -14.67503921 | -7.391605962 | 0.0 | 1.0 | null | null | CCCC[C@@H](C=O)NC | [1134, 1135, 1136, 1137, 1138, 1139, 1140, 1141, 1142, 1143, 1144, 1145, 1146, 1147, 1148, 1149, 1150, 1151, 1152, 1153, 1154, 1155, 1156, 1157, 1158, 1159, 1160, 1161, 1162, 1163, 1164, 1165, 1166, 1167, 1168, 1169, 1170, 1171, 1172, 1173, 1174, 1175, 1176, 1177, 1178, 1179, 1180, 1181, 1182, 1183, 1184, 1185, 1186, 1... | ['715', '18', '10', '4', '0', '0'] | 747 | [8, 5, 16, 16, 36, 49, 82, 100, 153, 221, 55, 5, 1, 0] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.560159165 | CCCC[C@H](N)C(=O)O |
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