mqaprna.py ver: 52e618e-dirty start 2017-10-07 07:45:41 -------------------------- ---------------------------------------------------- Seq ss fn /home/mqapRNA/mqapRNAweb/media/jobs/925f5775-cb1c-4ef4-b032-f009a5de8143/ss.txt Output csv /home/mqapRNA/mqapRNAweb/media/jobs/925f5775-cb1c-4ef4-b032-f009a5de8143/925f577_raw.csv Input files #5 ['input/rp21_NMR_0.pdb', 'input/rp21_NMR_1.pdb', 'input/rp21_NMR_2.pdb'] RNAkb 5pt Model path /home/magnus/Dropbox/WORK_/mqaprna-papier/SVMlin.rda Multiprocessing on Verbose off Ignore pdb fn off Methods ClashScore,AnalyzeGeometry,FARNA,SimRNA_0,RNAscore,eSCORE,RNAkb,SSAgreement,FARNA_hires,RASP,RNAkb_all rmsd biopython_all Native pdb off RASP all -------------------------- ---------------------------------------------------- AnalyzeGeometry on SSAgreement on pdb_id >seq ref_seq CCGGACGAGGUGCGCCGUACCCGGUCACGACAAGACGGCGC ref_ss ...........(((((((................))))))) to ignore 0 [] files to analyze: 5 ['input/rp21_NMR_0.pdb', 'input/rp21_NMR_1.pdb', 'input/rp21_NMR_2.pdb', 'input/rp21_NMR_3.pdb', 'input/rp21_NMR_4.pdb'] -------------------------------------------------------------------------------- [---------------- ] 1 20.0 % 5 10 True rp21_NMR_4.pdb {'AnalyzeGeometry': 26.8293, 'eSCORE': 0.76275, 'FARNA': ['-10.745', '0.0', '-9.438', '-43.419', '-8.031', '-96.577', '5.337', '2.162', '-7.782', '-147.233', '0.0', '0.0', '21.26', '0.0'], 'ClashScore': 0.75188, 'length': 41, 'SimRNA_0': ['0', '-330.315363', '-141.430', '-62.814', '-0.131', '-188.754260', '-26.537', '-27.839', '-27.612', '-23.892', '-82.875', '', '-330.315363'], 'FARNA_hires': ['0.0', '-154.832', '-1.861', '0.0', '1.089', '6.674', '-139.019', '3.793', '-97.634', '0.61', '-50.183', '15.31', '-2.351', '96.561', '12.179'], 'RNAscore': 14.0717, 'RASP': ['0.1234', '292', '0.000422603', '0.336525', '1.45221', '-0.146759', '-3781.91', '17626', '-0.214564', '-3746.96', '23.0414', '-1.51665', '-9286.89', '41061', '-0.226173', '-9094.67', '45.7523', '-4.20115', '-21535.2', '148211', '-0.145301', '0', '0', '0'], 'RNAkb': ['4.32405e+03', '3.27278e+03', '3.72865e+03', '1.16207e+00', '0.00000e+00', '0.00000e+00', '-4.96414e-04', '0.00000e+00', '1.13266e+04', '6.48857e-10', '1.13266e+04'], 'RNAkb_all': ['4.32405e+03', '3.27278e+03', '3.72865e+03', '1.16207e+00', '0.00000e+00', '0.00000e+00', '-1.98481e-04', '0.00000e+00', '1.13266e+04', '6.48857e-10', '1.13266e+04'], 'SSAgreement': 'error'} [-------------------------------- ] 2 40.0 % 5 10 True rp21_NMR_3.pdb {'AnalyzeGeometry': 19.5122, 'eSCORE': 0.9141, 'FARNA': ['-16.942', '-2.27', '-9.882', '-62.429', '-7.725', '-132.808', '11.651', '2.065', '-11.117', '-214.226', '0.0', '0.0', '15.233', '0.0'], 'ClashScore': 0.0, 'length': 41, 'SimRNA_0': ['0', '-402.006658', '-198.050', '-75.295', '-0.912', '-203.044371', '-29.035', '-31.607', '-28.339', '-25.104', '-88.959', '', '-402.006658'], 'FARNA_hires': ['0.0', '-233.465', '-2.448', '0.0', '1.064', '4.896', '-195.813', '4.99', '-105.963', '1.933', '-53.559', '9.242', '-25.179', '113.745', '13.628'], 'RNAscore': 12.737, 'RASP': ['-1.583', '419', '-0.00377804', '4.14408', '2.56739', '-2.2307', '-3790.43', '25102', '-0.151001', '-3599.59', '30.3853', '-6.28077', '-8885.24', '57328', '-0.154989', '-8282.31', '55.0476', '-10.9528', '-20384.6', '201925', '-0.100952', '0', '0', '0'], 'RNAkb': ['4.37841e+03', '2.38630e+03', '3.72739e+03', '8.82751e-01', '0.00000e+00', '0.00000e+00', '-8.00289e-05', '0.00000e+00', '1.04930e+04', '6.48474e-10', '1.04930e+04'], 'RNAkb_all': ['4.37841e+03', '2.38630e+03', '3.72739e+03', '8.82751e-01', '0.00000e+00', '0.00000e+00', '-2.95048e-04', '0.00000e+00', '1.04930e+04', '6.48474e-10', '1.04930e+04'], 'SSAgreement': 'error'} [------------------------------------------------ ] 3 60.0 % 5 10 True rp21_NMR_1.pdb {'AnalyzeGeometry': 14.6341, 'eSCORE': 0.93791, 'FARNA': ['-13.986', '-0.738', '-8.907', '-57.705', '-6.798', '-116.348', '7.403', '11.945', '-2.338', '-172.408', '0.0', '0.0', '15.062', '0.0'], 'ClashScore': 24.0, 'length': 41, 'SimRNA_0': 'error', 'FARNA_hires': ['0.0', '-219.921', '-1.684', '0.0', '2.992', '9.764', '-187.183', '6.185', '-106.376', '2.225', '-57.814', '8.712', '-13.667', '110.451', '6.473'], 'RNAscore': 11.6528, 'RASP': ['1.2031', '377', '0.00319125', '1.20307', '1.75328', '1.45442e-05', '-3942.12', '23046', '-0.171054', '-3907.28', '25.5977', '-1.3608', '-9598.25', '52538', '-0.182691', '-9356.34', '51.8852', '-4.66224', '-22326.4', '190040', '-0.117482', '0', '0', '0'], 'RNAkb': ['5.83187e+03', '6.07544e+03', '3.79900e+03', '1.33078e+01', '0.00000e+00', '0.00000e+00', '-5.30774e-04', '0.00000e+00', '1.57196e+04', '6.79385e-10', '1.57196e+04'], 'RNAkb_all': ['5.83187e+03', '6.07544e+03', '3.79900e+03', '1.33078e+01', '0.00000e+00', '0.00000e+00', '-3.30586e-04', '0.00000e+00', '1.57196e+04', '6.79385e-10', '1.57196e+04'], 'SSAgreement': 'error'} [---------------------------------------------------------------- ] 4 80.0 % 5 10 True rp21_NMR_2.pdb {'AnalyzeGeometry': 26.8293, 'eSCORE': 1.0692, 'FARNA': ['-17.735', '0.0', '-14.21', '-73.903', '-11.707', '-151.985', '7.425', '8.093', '-6.867', '-245.584', '0.0', '0.0', '15.305', '0.0'], 'ClashScore': 0.0, 'length': 41, 'SimRNA_0': ['0', '-387.697012', '-219.274', '-68.095', '0.745', '-169.167611', '-24.383', '-31.063', '-28.433', '-23.189', '-62.099', '', '-387.697012'], 'FARNA_hires': ['0.0', '-242.7', '-1.442', '0.0', '1.312', '5.802', '-228.361', '6.163', '-108.133', '2.863', '-55.535', '11.883', '-8.166', '112.495', '18.42'], 'RNAscore': 12.4355, 'RASP': ['1.9654', '384', '0.00511823', '3.56912', '1.47348', '-1.08839', '-3223.07', '23294', '-0.138365', '-3089.5', '30.5912', '-4.36608', '-8167.6', '53070', '-0.153902', '-7666.42', '54.1318', '-9.25839', '-19333.5', '189747', '-0.101891', '0', '0', '0'], 'RNAkb': ['4.37800e+03', '2.50231e+03', '3.61369e+03', '7.32309e-01', '0.00000e+00', '0.00000e+00', '-3.92427e-04', '0.00000e+00', '1.04947e+04', '6.52019e-10', '1.04947e+04'], 'RNAkb_all': ['4.37800e+03', '2.50231e+03', '3.61369e+03', '7.32309e-01', '0.00000e+00', '0.00000e+00', '-2.78963e-04', '0.00000e+00', '1.04947e+04', '6.52019e-10', '1.04947e+04'], 'SSAgreement': 'error'} [--------------------------------------------------------------------------------] 5 100.0 % 5 10 True rp21_NMR_0.pdb {'AnalyzeGeometry': 24.3902, 'eSCORE': 0.8228, 'FARNA': ['-16.357', '-2.427', '-11.083', '-61.721', '-8.784', '-148.179', '12.292', '8.079', '-17.247', '-231.494', '0.0', '0.0', '13.932', '0.0'], 'ClashScore': 1.503759, 'length': 41, 'SimRNA_0': ['0', '-330.861634', '-154.140', '-61.540', '1.945', '-178.666669', '-26.807', '-29.277', '-28.379', '-19.349', '-74.854', '', '-330.861634'], 'FARNA_hires': ['0.0', '-236.799', '-0.78', '0.0', '1.229', '6.022', '-194.699', '4.206', '-109.511', '1.636', '-62.475', '8.872', '-9.57', '103.606', '14.665'], 'RNAscore': 14.0791, 'RASP': ['-0.2118', '417', '-0.000507914', '2.81593', '2.13718', '-1.4167', '-3528.62', '24555', '-0.143703', '-3414.99', '31.7801', '-3.57535', '-8874.83', '57349', '-0.154751', '-8437.6', '55.2495', '-7.91369', '-20152.9', '214608', '-0.0939059', '0', '0', '0'], 'RNAkb': ['4.28155e+03', '2.45557e+03', '3.64290e+03', '8.25641e-01', '0.00000e+00', '0.00000e+00', '5.89747e-05', '0.00000e+00', '1.03808e+04', '6.35430e-10', '1.03808e+04'], 'RNAkb_all': ['4.28155e+03', '2.45557e+03', '3.64290e+03', '8.25641e-01', '0.00000e+00', '0.00000e+00', '-2.83843e-04', '0.00000e+00', '1.03808e+04', '6.35430e-10', '1.03808e+04'], 'SSAgreement': 'error'} Cmd: mqaprna.py -s /home/mqapRNA/mqapRNAweb/media/jobs/925f5775-cb1c-4ef4-b032-f009a5de8143/ss.txt -m 6 -f -o /home/mqapRNA/mqapRNAweb/media/jobs/925f5775-cb1c-4ef4-b032-f009a5de8143/925f577_raw.csv input/rp21_NMR_0.pdb input/rp21_NMR_1.pdb input/rp21_NMR_2.pdb input/rp21_NMR_3.pdb input/rp21_NMR_4.pdb Execution time: 0:03:04.673 process: 6 start: 07:45:41 end: 07:48:46 Output: /home/mqapRNA/mqapRNAweb/media/jobs/925f5775-cb1c-4ef4-b032-f009a5de8143/925f577_raw.csv logging: /home/mqapRNA/mqapRNAweb/media/jobs/925f5775-cb1c-4ef4-b032-f009a5de8143/925f577_raw.log logging wrappers /home/mqapRNA/mqaprna_env/log/ in: /home/mqapRNA/mqapRNAweb/media/jobs/925f5775-cb1c-4ef4-b032-f009a5de8143/925f577_raw.csv model_key: grid-8a6dfea4-1f6e-4354-9396-f727a5bd937a_model_14 Checking whether there is an H2O instance running at http://localhost:54321..... not found. Attempting to start a local H2O server... Java Version: java version "1.8.0_131"; Java(TM) SE Runtime Environment (build 1.8.0_131-b11); Java HotSpot(TM) 64-Bit Server VM (build 25.131-b11, mixed mode) Starting server from /usr/local/lib/python2.7/dist-packages/h2o/backend/bin/h2o.jar Ice root: /tmp/tmpX7eF0o JVM stdout: /tmp/tmpX7eF0o/h2o_magnus_started_from_python.out JVM stderr: /tmp/tmpX7eF0o/h2o_magnus_started_from_python.err Server is running at http://127.0.0.1:54321 Connecting to H2O server at http://127.0.0.1:54321... successful. Warning: Your H2O cluster version is too old (5 months and 17 days)! Please download and install the latest version from http://h2o.ai/download/ -------------------------- ------------------------------ H2O cluster uptime: 04 secs H2O cluster version: 3.10.4.5 H2O cluster version age: 5 months and 17 days !!! H2O cluster name: H2O_from_python_magnus_9477n6 H2O cluster total nodes: 1 H2O cluster free memory: 1.742 Gb H2O cluster total cores: 8 H2O cluster allowed cores: 8 H2O cluster status: accepting new members, healthy H2O connection url: http://127.0.0.1:54321 H2O connection proxy: H2O internal security: False Python version: 2.7.6 final -------------------------- ------------------------------ Parse progress: [#########################################################] 100% fn clash_score analyze_geometry farna_rna_base_axis farna_rna_backbone_backbone farna_rna_base_stack_axis farna_rna_base_stagger farna_rna_base_stack farna_rna_base_pair farna_rna_repulsive farna_rna_vdw farna_rna_base_backbone farna_score_lowres farna_rna_data_backbone farna_linear_chainbreak farna_rna_rg farna_atom_pair_constraint simrna_steps simrna_total_energy simrna_base_base simrna_short_stacking simrna_base_backbone simrna_local_geometry simrna_bonds_dist_cp simrna_bonds_dist_pc simrna_flat_angles_cpc simrna_flat_angles_pcp simrna_tors_eta_theta simrna_sphere_penalty simrna_chain_energy x3rnascore escore rnakb_bond rnakb_angle rnakb_proper_dih rnakb_improper_dih rnakb_lj14 rnakb_coulomb14 rnakb_lj_sr rnakb_coulomb_sr rnakb_potential rnakb_kinetic_en rnakb_total_energy ss_disagreement farna_atom_pair_constraint_hires farna_score_hires farna_hbond_sr_bb_sc farna_linear_chainbreak_hires farna_fa_intra_rep farna_rna_sugar_close farna_hbond_sc farna_lk_nonpolar farna_fa_atr farna_fa_elec_rna_phos_phos farna_ch_bond farna_fa_rep farna_hbond_lr_bb_sc farna_geom_sol farna_rna_torsion rasp_c3_pdb_energy rasp_c3_no_contacts rasp_c3_norm_energy rasp_c3_mean_energy rasp_c3_sd_energy rasp_c3_zscore rasp_bb_pdb_energy rasp_bb_no_contacts rasp_bb_norm_energy rasp_bb_mean_energy rasp_bb_sd_energy rasp_bb_zscore rasp_bbr_pdb_energy rasp_bbr_no_contacts rasp_bbr_norm_energy rasp_bbr_mean_energy rasp_bbr_sd_energy rasp_bbr_zscore rasp_all_pdb_energy rasp_all_no_contacts rasp_all_norm_energy rasp_all_mean_energy rasp_all_sd_energy rasp_all_zscore rnakb_bond_all rnakb_angle_all rnakb_proper_dih_all rnakb_improper_dih_all rnakb_lj14_all rnakb_coulomb14_all rnakb_lj_sr_all rnakb_coulomb_sr_all rnakb_potential_all rnakb_kinetic_en_all rnakb_total_energy_all -------------- ------------- ------------------ --------------------- ----------------------------- --------------------------- ------------------------ ---------------------- --------------------- --------------------- --------------- ------------------------- -------------------- ------------------------- ------------------------- -------------- ---------------------------- -------------- --------------------- ------------------ ----------------------- ---------------------- ----------------------- ---------------------- ---------------------- ------------------------ ------------------------ ----------------------- ----------------------- --------------------- ------------ --------- ------------ ------------- 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----------------- ---------------- ----------------- ---------------------- ------------------------ ---------------- --------------------- ----------------- ---------------------- --------------------- ---------------------- ------------------------ rp21_NMR_4.pdb 0.75188 26.8293 -10.745 0 -9.438 -43.419 -8.031 -96.577 5.337 2.162 -7.782 -147.233 0 0 21.26 0 0 -330.315 -141.43 -62.814 -0.131 -188.754 -26.537 -27.839 -27.612 -23.892 -82.875 nan -330.315 14.0717 0.76275 4324.05 3272.78 3728.65 1.16207 0 0 -0.000496414 0 11326.6 6.48857e-10 11326.6 error 0 -154.832 -1.861 0 1.089 6.674 -139.019 3.793 -97.634 0.61 -50.183 15.31 -2.351 96.561 12.179 0.1234 292 0.000422603 0.336525 1.45221 -0.146759 -3781.91 17626 -0.214564 -3746.96 23.0414 -1.51665 -9286.89 41061 -0.226173 -9094.67 45.7523 -4.20115 -21535.2 148211 -0.145301 0 0 0 4324.05 3272.78 3728.65 1.16207 0 0 -0.000198481 0 11326.6 6.48857e-10 11326.6 rp21_NMR_3.pdb 0 19.5122 -16.942 -2.27 -9.882 -62.429 -7.725 -132.808 11.651 2.065 -11.117 -214.226 0 0 15.233 0 0 -402.007 -198.05 -75.295 -0.912 -203.044 -29.035 -31.607 -28.339 -25.104 -88.959 nan -402.007 12.737 0.9141 4378.41 2386.3 3727.39 0.882751 0 0 -8.00289e-05 0 10493 6.48474e-10 10493 error 0 -233.465 -2.448 0 1.064 4.896 -195.813 4.99 -105.963 1.933 -53.559 9.242 -25.179 113.745 13.628 -1.583 419 -0.00377804 4.14408 2.56739 -2.2307 -3790.43 25102 -0.151001 -3599.59 30.3853 -6.28077 -8885.24 57328 -0.154989 -8282.31 55.0476 -10.9528 -20384.6 201925 -0.100952 0 0 0 4378.41 2386.3 3727.39 0.882751 0 0 -0.000295048 0 10493 6.48474e-10 10493 rp21_NMR_1.pdb 24 14.6341 -13.986 -0.738 -8.907 -57.705 -6.798 -116.348 7.403 11.945 -2.338 -172.408 0 0 15.062 0 nan 11.6528 0.93791 5831.87 6075.44 3799 13.3078 0 0 -0.000530774 0 15719.6 6.79385e-10 15719.6 nan 0 -219.921 -1.684 0 2.992 9.764 -187.183 6.185 -106.376 2.225 -57.814 8.712 -13.667 110.451 6.473 1.2031 377 0.00319125 1.20307 1.75328 1.45442e-05 -3942.12 23046 -0.171054 -3907.28 25.5977 -1.3608 -9598.25 52538 -0.182691 -9356.34 51.8852 -4.66224 -22326.4 190040 -0.117482 0 0 0 5831.87 6075.44 3799 13.3078 0 0 -0.000330586 0 15719.6 6.79385e-10 15719.6 nan nan nan nan nan nan nan nan nan nan nan nan rp21_NMR_2.pdb 0 26.8293 -17.735 0 -14.21 -73.903 -11.707 -151.985 7.425 8.093 -6.867 -245.584 0 0 15.305 0 0 -387.697 -219.274 -68.095 0.745 -169.168 -24.383 -31.063 -28.433 -23.189 -62.099 nan -387.697 12.4355 1.0692 4378 2502.31 3613.69 0.732309 0 0 -0.000392427 0 10494.7 6.52019e-10 10494.7 error 0 -242.7 -1.442 0 1.312 5.802 -228.361 6.163 -108.133 2.863 -55.535 11.883 -8.166 112.495 18.42 1.9654 384 0.00511823 3.56912 1.47348 -1.08839 -3223.07 23294 -0.138365 -3089.5 30.5912 -4.36608 -8167.6 53070 -0.153902 -7666.42 54.1318 -9.25839 -19333.5 189747 -0.101891 0 0 0 4378 2502.31 3613.69 0.732309 0 0 -0.000278963 0 10494.7 6.52019e-10 10494.7 rp21_NMR_0.pdb 1.50376 24.3902 -16.357 -2.427 -11.083 -61.721 -8.784 -148.179 12.292 8.079 -17.247 -231.494 0 0 13.932 0 0 -330.862 -154.14 -61.54 1.945 -178.667 -26.807 -29.277 -28.379 -19.349 -74.854 nan -330.862 14.0791 0.8228 4281.55 2455.57 3642.9 0.825641 0 0 5.89747e-05 0 10380.8 6.3543e-10 10380.8 error 0 -236.799 -0.78 0 1.229 6.022 -194.699 4.206 -109.511 1.636 -62.475 8.872 -9.57 103.606 14.665 -0.2118 417 -0.000507914 2.81593 2.13718 -1.4167 -3528.62 24555 -0.143703 -3414.99 31.7801 -3.57535 -8874.83 57349 -0.154751 -8437.6 55.2495 -7.91369 -20152.9 214608 -0.0939059 0 0 0 4281.55 2455.57 3642.9 0.825641 0 0 -0.000283843 0 10380.8 6.3543e-10 10380.8 [5 rows x 94 columns] deeplearning prediction progress: [#######################################] 100% deeplearning prediction progress: [#######################################] 100% mqapRNA ----------- 3.20549 1.36073 2.37263e+07 1.9038 1.58093 [5 rows x 1 column] fn -------------- rp21_NMR_4.pdb rp21_NMR_3.pdb rp21_NMR_1.pdb rp21_NMR_2.pdb rp21_NMR_0.pdb [5 rows x 1 column] Exporting to /home/mqapRNA/mqapRNAweb/media/jobs/925f5775-cb1c-4ef4-b032-f009a5de8143/925f577_raw_mqapRNA.csv Export File progress: [###################################################] 100% clash_score analyze_geometry farna_rna_base_axis \ fn rp21_NMR_3.pdb 0.00 19.51 -16.94 rp21_NMR_0.pdb 1.50 24.39 -16.36 rp21_NMR_2.pdb 0.00 26.83 -17.74 rp21_NMR_4.pdb 0.75 26.83 -10.74 rp21_NMR_1.pdb 24.00 14.63 -13.99 farna_rna_backbone_backbone farna_rna_base_stack_axis \ fn rp21_NMR_3.pdb -2.27 -9.88 rp21_NMR_0.pdb -2.43 -11.08 rp21_NMR_2.pdb 0.00 -14.21 rp21_NMR_4.pdb 0.00 -9.44 rp21_NMR_1.pdb -0.74 -8.91 farna_rna_base_stagger farna_rna_base_stack \ fn rp21_NMR_3.pdb -62.43 -7.72 rp21_NMR_0.pdb -61.72 -8.78 rp21_NMR_2.pdb -73.90 -11.71 rp21_NMR_4.pdb -43.42 -8.03 rp21_NMR_1.pdb -57.70 -6.80 farna_rna_base_pair farna_rna_repulsive farna_rna_vdw \ fn rp21_NMR_3.pdb -132.81 11.65 2.06 rp21_NMR_0.pdb -148.18 12.29 8.08 rp21_NMR_2.pdb -151.99 7.42 8.09 rp21_NMR_4.pdb -96.58 5.34 2.16 rp21_NMR_1.pdb -116.35 7.40 11.94 ... rnakb_proper_dih_all rnakb_improper_dih_all \ fn ... rp21_NMR_3.pdb ... 3727.39 0.88 rp21_NMR_0.pdb ... 3642.90 0.83 rp21_NMR_2.pdb ... 3613.69 0.73 rp21_NMR_4.pdb ... 3728.65 1.16 rp21_NMR_1.pdb ... NaN NaN rnakb_lj14_all rnakb_coulomb14_all rnakb_lj_sr_all \ fn rp21_NMR_3.pdb 0.0 0.0 -0.0 rp21_NMR_0.pdb 0.0 0.0 -0.0 rp21_NMR_2.pdb 0.0 0.0 -0.0 rp21_NMR_4.pdb 0.0 0.0 -0.0 rp21_NMR_1.pdb NaN NaN NaN rnakb_coulomb_sr_all rnakb_potential_all \ fn rp21_NMR_3.pdb 0.0 10493.0 rp21_NMR_0.pdb 0.0 10380.8 rp21_NMR_2.pdb 0.0 10494.7 rp21_NMR_4.pdb 0.0 11326.6 rp21_NMR_1.pdb NaN NaN rnakb_kinetic_en_all rnakb_total_energy_all mqapRNA fn rp21_NMR_3.pdb 0.0 10493.0 1.36 rp21_NMR_0.pdb 0.0 10380.8 1.58 rp21_NMR_2.pdb 0.0 10494.7 1.90 rp21_NMR_4.pdb 0.0 11326.6 3.21 rp21_NMR_1.pdb NaN NaN 23726326.82 [5 rows x 94 columns] mqapRNA fn rp21_NMR_3.pdb 1.36 rp21_NMR_0.pdb 1.58 rp21_NMR_2.pdb 1.90 rp21_NMR_4.pdb 3.21 rp21_NMR_1.pdb 23726326.82 saved /home/mqapRNA/mqapRNAweb/media/jobs/925f5775-cb1c-4ef4-b032-f009a5de8143/925f577_mqapRNA.csv H2O session _sid_a392 closed.