REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bt1_1_U DATA FIRST_RESID 1 DATA SEQUENCE LRcMQcKTNG DcRVEEcALG QDLcRTTIVR LWEEGEELEL VEKScTHSEK DATA SEQUENCE TNRTLSYRTG LKITSLTEVV cGLDLcNQGN SGXXVTYSRS RYLEcIScGS DATA SEQUENCE SDMScERGRH QSLQcRSPEE QcLDVVTHWI QEGEEGRPKD DRHLRGcGYL DATA SEQUENCE PGcPGSNGFH NNDTFHFLKc cNTTKcNEGP ILELENLPQN GRQcYScKGN DATA SEQUENCE STHGcSSEET FLIDcRGPMN QcLVATGTHE PKNQSYMVRG cATASMcQHA DATA SEQUENCE HLGDAFSMNH IDVSccTKSG cNHPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.874 176.870 0.007 0.000 1.165 1 L CA 0.000 54.845 54.840 0.008 0.000 0.813 1 L CB 0.000 42.065 42.059 0.010 0.000 0.961 2 R N 2.644 123.147 120.500 0.005 0.000 2.732 2 R HA 0.854 5.201 4.340 0.012 0.000 0.278 2 R C -1.062 175.239 176.300 0.002 0.000 0.976 2 R CA -0.409 55.693 56.100 0.004 0.000 0.963 2 R CB 2.237 32.539 30.300 0.003 0.000 1.150 2 R HN 0.611 nan 8.270 nan 0.000 0.478 3 c N 1.113 119.714 118.600 0.002 0.000 3.236 3 c HA 0.509 5.087 4.570 0.012 0.000 0.312 3 c C -0.482 173.607 174.090 -0.001 0.000 1.374 3 c CA -1.004 55.325 56.329 -0.000 0.000 1.455 3 c CB 1.944 44.453 42.510 -0.001 0.000 1.834 3 c HN 0.656 nan 8.230 nan 0.000 0.460 4 M N 2.071 121.670 119.600 -0.002 0.000 2.162 4 M HA 0.304 4.791 4.480 0.012 0.000 0.356 4 M C -0.257 176.042 176.300 -0.002 0.000 1.303 4 M CA 0.550 55.849 55.300 -0.002 0.000 1.116 4 M CB 0.311 32.910 32.600 -0.003 0.000 1.632 4 M HN 0.729 nan 8.290 nan 0.000 0.469 5 Q N 2.310 122.110 119.800 -0.001 0.000 2.340 5 Q HA 0.413 4.760 4.340 0.012 0.000 0.259 5 Q C -1.669 174.330 176.000 -0.001 0.000 0.964 5 Q CA -0.272 55.530 55.803 -0.001 0.000 0.900 5 Q CB 1.090 29.828 28.738 0.000 0.000 1.228 5 Q HN 0.830 nan 8.270 nan 0.000 0.449 6 c N 4.859 123.458 118.600 -0.002 0.000 2.432 6 c HA 0.409 4.986 4.570 0.012 0.000 0.334 6 c C -0.465 173.624 174.090 -0.002 0.000 1.155 6 c CA -1.113 55.215 56.329 -0.002 0.000 1.335 6 c CB 1.201 43.709 42.510 -0.003 0.000 1.964 6 c HN 0.813 nan 8.230 nan 0.000 0.444 7 K N 1.239 121.639 120.400 -0.001 0.000 2.258 7 K HA 0.238 4.565 4.320 0.012 0.000 0.264 7 K C 1.439 178.038 176.600 -0.001 0.000 1.007 7 K CA 0.112 56.399 56.287 -0.001 0.000 0.941 7 K CB 0.803 33.303 32.500 -0.001 0.000 0.966 7 K HN 0.858 nan 8.250 nan 0.000 0.480 8 T N -1.336 113.217 114.554 -0.000 0.000 2.778 8 T HA -0.222 4.135 4.350 0.012 0.000 0.269 8 T C 1.403 176.102 174.700 -0.001 0.000 1.050 8 T CA 1.711 63.811 62.100 -0.000 0.000 1.137 8 T CB -0.382 68.487 68.868 0.001 0.000 0.860 8 T HN 0.714 nan 8.240 nan 0.000 0.468 9 N N 2.233 120.933 118.700 -0.001 0.000 2.609 9 N HA 0.081 4.828 4.740 0.012 0.000 0.190 9 N C 1.646 177.155 175.510 -0.002 0.000 1.157 9 N CA 1.105 54.154 53.050 -0.002 0.000 0.918 9 N CB -0.821 37.665 38.487 -0.001 0.000 0.978 9 N HN 0.756 nan 8.380 nan 0.000 0.448 10 G N -0.214 108.585 108.800 -0.002 0.000 2.199 10 G HA2 -0.297 3.670 3.960 0.012 0.000 0.254 10 G HA3 -0.297 3.670 3.960 0.012 0.000 0.254 10 G C -0.323 174.576 174.900 -0.002 0.000 0.982 10 G CA 0.203 45.302 45.100 -0.002 0.000 0.632 10 G HN 0.634 nan 8.290 nan 0.000 0.529 11 D N 0.953 121.352 120.400 -0.002 0.000 2.434 11 D HA 0.423 5.070 4.640 0.012 0.000 0.252 11 D C 0.582 176.881 176.300 -0.001 0.000 1.185 11 D CA 0.371 54.370 54.000 -0.001 0.000 0.886 11 D CB 0.150 40.949 40.800 -0.001 0.000 1.148 11 D HN 0.324 nan 8.370 nan 0.000 0.483 12 c N 3.673 122.272 118.600 -0.001 0.000 2.913 12 c HA 0.821 5.398 4.570 0.012 0.000 0.322 12 c C 0.416 174.505 174.090 -0.001 0.000 1.292 12 c CA -0.704 55.624 56.329 -0.001 0.000 1.649 12 c CB 1.855 44.364 42.510 -0.002 0.000 2.139 12 c HN 0.776 nan 8.230 nan 0.000 0.475 13 R N -0.535 119.965 120.500 -0.000 0.000 2.907 13 R HA 0.692 5.040 4.340 0.012 0.000 0.266 13 R C -2.158 174.142 176.300 0.000 0.000 1.031 13 R CA -0.457 55.643 56.100 0.000 0.000 0.904 13 R CB 1.457 31.757 30.300 0.000 0.000 1.358 13 R HN 0.516 nan 8.270 nan 0.000 0.438 14 V N 1.606 121.521 119.914 0.001 0.000 2.448 14 V HA 0.410 4.537 4.120 0.012 0.000 0.295 14 V C -0.824 175.271 176.094 0.002 0.000 1.025 14 V CA -0.794 61.507 62.300 0.001 0.000 0.859 14 V CB 1.358 33.181 31.823 0.001 0.000 0.988 14 V HN 0.748 nan 8.190 nan 0.000 0.431 15 E N 3.166 123.368 120.200 0.002 0.000 2.171 15 E HA 0.434 4.791 4.350 0.012 0.000 0.271 15 E C -0.375 176.228 176.600 0.005 0.000 0.916 15 E CA -0.769 55.633 56.400 0.004 0.000 0.774 15 E CB 1.815 31.517 29.700 0.004 0.000 1.128 15 E HN 0.837 nan 8.360 nan 0.000 0.403 16 E N 2.818 123.021 120.200 0.005 0.000 2.168 16 E HA -0.031 4.326 4.350 0.012 0.000 0.254 16 E C -0.397 176.208 176.600 0.008 0.000 1.228 16 E CA -0.436 55.967 56.400 0.006 0.000 0.956 16 E CB 0.291 29.994 29.700 0.005 0.000 1.031 16 E HN 0.528 nan 8.360 nan 0.000 0.441 17 c N 4.574 123.180 118.600 0.009 0.000 4.125 17 c HA 0.229 4.806 4.570 0.012 0.000 0.554 17 c C 1.018 175.118 174.090 0.016 0.000 1.127 17 c CA 0.836 57.171 56.329 0.010 0.000 1.093 17 c CB -3.103 39.413 42.510 0.008 0.000 1.358 17 c HN 0.957 nan 8.230 nan 0.000 0.642 18 A N 1.082 123.911 122.820 0.015 0.000 6.197 18 A HA -0.126 4.201 4.320 0.012 0.000 0.231 18 A C -0.140 177.455 177.584 0.019 0.000 2.326 18 A CA 0.506 52.554 52.037 0.019 0.000 0.698 18 A CB -1.462 17.555 19.000 0.027 0.000 0.901 18 A HN 0.757 nan 8.150 nan 0.000 0.349 19 L N -1.197 120.039 121.223 0.021 0.000 2.812 19 L HA 0.676 5.023 4.340 0.012 0.000 0.172 19 L C 2.439 179.326 176.870 0.028 0.000 1.892 19 L CA 1.688 56.538 54.840 0.018 0.000 2.525 19 L CB -0.671 41.393 42.059 0.009 0.000 2.930 19 L HN 2.002 nan 8.230 nan 0.000 0.625 20 G N -0.381 108.434 108.800 0.023 0.000 3.010 20 G HA2 -0.406 3.561 3.960 0.012 0.000 0.260 20 G HA3 -0.406 3.561 3.960 0.012 0.000 0.260 20 G C 0.420 175.370 174.900 0.084 0.000 1.068 20 G CA 1.499 46.623 45.100 0.040 0.000 0.731 20 G HN 0.783 nan 8.290 nan 0.000 0.663 21 Q N 0.965 120.826 119.800 0.101 0.000 2.361 21 Q HA 0.395 4.742 4.340 0.012 0.000 0.276 21 Q C -0.995 175.045 176.000 0.066 0.000 1.022 21 Q CA 0.528 56.400 55.803 0.115 0.000 0.898 21 Q CB 0.740 29.552 28.738 0.122 0.000 1.246 21 Q HN 0.515 nan 8.270 nan 0.000 0.410 22 D N 2.386 122.818 120.400 0.053 0.000 2.934 22 D HA 0.382 5.029 4.640 0.012 0.000 0.249 22 D C -1.248 175.056 176.300 0.006 0.000 1.293 22 D CA -0.261 53.755 54.000 0.027 0.000 0.812 22 D CB -0.003 40.814 40.800 0.029 0.000 1.439 22 D HN 0.506 nan 8.370 nan 0.000 0.555 23 L N -0.049 121.168 121.223 -0.009 0.000 2.466 23 L HA 0.644 4.992 4.340 0.012 0.000 0.258 23 L C -0.584 176.272 176.870 -0.025 0.000 0.973 23 L CA -0.902 53.923 54.840 -0.025 0.000 0.826 23 L CB 2.388 44.416 42.059 -0.052 0.000 1.372 23 L HN 0.315 nan 8.230 nan 0.000 0.409 24 c N 1.233 119.821 118.600 -0.020 0.000 2.351 24 c HA 0.902 5.479 4.570 0.012 0.000 0.359 24 c C 0.031 174.105 174.090 -0.026 0.000 1.193 24 c CA -0.774 55.544 56.329 -0.019 0.000 2.270 24 c CB 1.034 43.538 42.510 -0.011 0.000 2.369 24 c HN 0.888 nan 8.230 nan 0.000 0.553 25 R N -0.108 120.376 120.500 -0.025 0.000 2.774 25 R HA 0.813 5.161 4.340 0.012 0.000 0.272 25 R C -1.401 174.889 176.300 -0.018 0.000 1.000 25 R CA -0.272 55.812 56.100 -0.027 0.000 0.906 25 R CB 0.469 30.743 30.300 -0.043 0.000 1.227 25 R HN 0.568 nan 8.270 nan 0.000 0.468 26 T N 0.992 115.538 114.554 -0.013 0.000 2.861 26 T HA 0.650 5.007 4.350 0.012 0.000 0.287 26 T C -0.947 173.749 174.700 -0.007 0.000 1.003 26 T CA -0.701 61.393 62.100 -0.009 0.000 0.977 26 T CB 1.917 70.781 68.868 -0.007 0.000 0.996 26 T HN 0.612 nan 8.240 nan 0.000 0.448 27 T N 3.093 117.645 114.554 -0.005 0.000 2.848 27 T HA 0.685 5.043 4.350 0.012 0.000 0.285 27 T C -0.581 174.120 174.700 0.002 0.000 0.995 27 T CA -0.536 61.564 62.100 0.000 0.000 0.970 27 T CB 0.817 69.684 68.868 -0.001 0.000 0.976 27 T HN 0.436 nan 8.240 nan 0.000 0.441 28 I N 2.140 122.713 120.570 0.005 0.000 2.545 28 I HA 0.615 4.792 4.170 0.012 0.000 0.292 28 I C -0.907 175.216 176.117 0.010 0.000 1.040 28 I CA -1.229 60.073 61.300 0.003 0.000 1.068 28 I CB 2.335 40.332 38.000 -0.006 0.000 1.251 28 I HN 0.265 nan 8.210 nan 0.000 0.424 29 V N 5.711 125.631 119.914 0.010 0.000 2.483 29 V HA 0.476 4.603 4.120 0.012 0.000 0.297 29 V C -0.270 175.832 176.094 0.013 0.000 1.027 29 V CA -0.655 61.655 62.300 0.016 0.000 0.855 29 V CB 1.988 33.823 31.823 0.020 0.000 0.995 29 V HN 0.682 nan 8.190 nan 0.000 0.424 30 R N 4.484 124.993 120.500 0.014 0.000 2.288 30 R HA 0.590 4.937 4.340 0.012 0.000 0.326 30 R C -1.776 174.553 176.300 0.049 0.000 0.959 30 R CA -0.754 55.365 56.100 0.032 0.000 0.834 30 R CB 1.055 31.373 30.300 0.029 0.000 1.157 30 R HN 0.518 nan 8.270 nan 0.000 0.470 31 L N 5.485 126.742 121.223 0.057 0.000 2.264 31 L HA 0.410 4.757 4.340 0.012 0.000 0.289 31 L C -0.805 176.140 176.870 0.125 0.000 1.044 31 L CA -0.114 54.762 54.840 0.061 0.000 0.807 31 L CB 0.833 42.906 42.059 0.023 0.000 1.192 31 L HN 0.613 nan 8.230 nan 0.000 0.425 32 W N 5.476 126.743 121.300 -0.055 0.000 2.739 32 W HA 0.627 5.294 4.660 0.013 0.000 0.331 32 W C -0.825 175.673 176.519 -0.036 0.000 1.049 32 W CA -0.428 56.893 57.345 -0.041 0.000 1.234 32 W CB 1.382 30.818 29.460 -0.041 0.000 1.404 32 W HN 0.590 nan 8.180 nan 0.000 0.477 33 E N 5.846 125.583 120.200 -0.771 0.000 2.334 33 E HA 0.184 4.541 4.350 0.012 0.000 0.280 33 E C 0.050 176.123 176.600 -0.878 0.000 0.899 33 E CA -0.550 55.488 56.400 -0.603 0.000 0.813 33 E CB 1.397 30.942 29.700 -0.258 0.000 1.318 33 E HN 0.768 nan 8.360 nan 0.000 0.399 34 E N 2.548 122.202 120.200 -0.910 0.000 3.551 34 E HA -0.389 3.968 4.350 0.012 0.000 0.403 34 E C 1.213 177.313 176.600 -0.833 0.000 1.596 34 E CA 2.321 58.306 56.400 -0.692 0.000 1.713 34 E CB -1.167 28.368 29.700 -0.275 0.000 1.618 34 E HN 0.717 nan 8.360 nan 0.000 0.429 35 G N 0.749 109.312 108.800 -0.395 0.000 2.514 35 G HA2 -0.257 3.710 3.960 0.012 0.000 0.217 35 G HA3 -0.257 3.710 3.960 0.012 0.000 0.217 35 G C 0.410 175.077 174.900 -0.388 0.000 1.198 35 G CA 1.656 46.596 45.100 -0.268 0.000 0.780 35 G HN 0.672 nan 8.290 nan 0.000 0.565 36 E N 0.428 120.393 120.200 -0.390 0.000 2.345 36 E HA 0.547 4.904 4.350 0.012 0.000 0.259 36 E C -0.076 176.316 176.600 -0.347 0.000 1.117 36 E CA -0.539 55.694 56.400 -0.279 0.000 0.913 36 E CB 0.829 30.421 29.700 -0.181 0.000 1.057 36 E HN 0.664 nan 8.360 nan 0.000 0.432 37 E N 0.452 120.560 120.200 -0.153 0.000 2.447 37 E HA 0.633 4.990 4.350 0.012 0.000 0.279 37 E C -1.668 174.924 176.600 -0.012 0.000 1.053 37 E CA -1.143 55.224 56.400 -0.055 0.000 0.840 37 E CB 1.330 31.086 29.700 0.092 0.000 1.409 37 E HN 0.377 nan 8.360 nan 0.000 0.461 38 L N -0.069 121.166 121.223 0.019 0.000 2.612 38 L HA 0.543 4.890 4.340 0.012 0.000 0.256 38 L C -2.052 174.830 176.870 0.021 0.000 0.949 38 L CA -0.073 54.773 54.840 0.009 0.000 0.867 38 L CB 2.338 44.395 42.059 -0.003 0.000 1.417 38 L HN 0.823 nan 8.230 nan 0.000 0.414 39 E N 3.560 123.767 120.200 0.011 0.000 2.260 39 E HA 0.607 4.964 4.350 0.012 0.000 0.266 39 E C -1.892 174.711 176.600 0.004 0.000 0.887 39 E CA -0.583 55.822 56.400 0.009 0.000 0.777 39 E CB 1.469 31.171 29.700 0.003 0.000 1.205 39 E HN 0.674 nan 8.360 nan 0.000 0.414 40 L N 3.659 124.885 121.223 0.005 0.000 2.329 40 L HA 0.649 4.996 4.340 0.012 0.000 0.279 40 L C -0.705 176.166 176.870 0.001 0.000 1.014 40 L CA -1.168 53.674 54.840 0.003 0.000 0.814 40 L CB 1.794 43.857 42.059 0.006 0.000 1.257 40 L HN 0.283 nan 8.230 nan 0.000 0.424 41 V N 2.186 122.100 119.914 -0.001 0.000 2.588 41 V HA 0.425 4.552 4.120 0.012 0.000 0.304 41 V C -0.449 175.644 176.094 -0.002 0.000 1.042 41 V CA -0.578 61.721 62.300 -0.003 0.000 0.877 41 V CB 2.330 34.150 31.823 -0.006 0.000 0.996 41 V HN 0.736 nan 8.190 nan 0.000 0.425 42 E N 3.256 123.455 120.200 -0.002 0.000 2.266 42 E HA 0.626 4.983 4.350 0.012 0.000 0.268 42 E C -1.267 175.330 176.600 -0.005 0.000 0.879 42 E CA -0.833 55.566 56.400 -0.003 0.000 0.762 42 E CB 2.584 32.283 29.700 -0.002 0.000 1.199 42 E HN 0.586 nan 8.360 nan 0.000 0.422 43 K N 0.989 121.386 120.400 -0.005 0.000 2.435 43 K HA 0.645 4.972 4.320 0.012 0.000 0.251 43 K C -1.028 175.569 176.600 -0.006 0.000 0.954 43 K CA -0.775 55.508 56.287 -0.006 0.000 0.820 43 K CB 2.157 34.654 32.500 -0.006 0.000 1.292 43 K HN 0.608 nan 8.250 nan 0.000 0.436 44 S N -0.273 115.422 115.700 -0.008 0.000 2.688 44 S HA 0.184 4.662 4.470 0.012 0.000 0.269 44 S C -0.400 174.195 174.600 -0.009 0.000 1.060 44 S CA -1.063 57.133 58.200 -0.006 0.000 0.844 44 S CB -0.084 63.114 63.200 -0.004 0.000 1.095 44 S HN 0.696 nan 8.310 nan 0.000 0.466 45 c N 1.353 119.950 118.600 -0.004 0.000 2.812 45 c HA 0.622 5.199 4.570 0.012 0.000 0.395 45 c C 1.147 175.231 174.090 -0.011 0.000 1.256 45 c CA 0.783 57.110 56.329 -0.003 0.000 1.962 45 c CB -0.194 42.321 42.510 0.009 0.000 2.701 45 c HN 1.032 nan 8.230 nan 0.000 0.702 46 T N -0.737 113.807 114.554 -0.017 0.000 2.686 46 T HA 0.267 4.624 4.350 0.012 0.000 0.308 46 T C -0.935 173.745 174.700 -0.035 0.000 1.667 46 T CA -0.605 61.472 62.100 -0.038 0.000 0.987 46 T CB 0.664 69.462 68.868 -0.116 0.000 1.652 46 T HN 0.854 nan 8.240 nan 0.000 0.496 47 H N 0.102 119.168 119.070 -0.007 0.000 2.544 47 H HA 0.529 5.092 4.556 0.012 0.000 0.365 47 H C 1.219 176.522 175.328 -0.042 0.000 1.268 47 H CA 0.231 56.269 56.048 -0.017 0.000 1.400 47 H CB 0.925 30.669 29.762 -0.028 0.000 1.538 47 H HN 0.471 nan 8.280 nan 0.000 0.597 48 S N 0.235 115.974 115.700 0.065 0.000 2.368 48 S HA -0.145 4.332 4.470 0.012 0.000 0.224 48 S C 1.301 175.891 174.600 -0.016 0.000 1.029 48 S CA 1.163 59.359 58.200 -0.005 0.000 0.988 48 S CB -0.277 62.921 63.200 -0.003 0.000 0.838 48 S HN 0.724 nan 8.310 nan 0.000 0.462 49 E N 0.785 121.042 120.200 0.095 0.000 2.485 49 E HA 0.062 4.419 4.350 0.012 0.000 0.194 49 E C 0.140 176.741 176.600 0.002 0.000 1.098 49 E CA 0.194 56.630 56.400 0.061 0.000 0.878 49 E CB 0.273 30.017 29.700 0.075 0.000 0.939 49 E HN 0.240 nan 8.360 nan 0.000 0.503 50 K N 0.909 121.194 120.400 -0.192 0.000 2.168 50 K HA 0.227 4.554 4.320 0.012 0.000 0.258 50 K C 0.541 177.084 176.600 -0.095 0.000 1.010 50 K CA 0.169 56.338 56.287 -0.197 0.000 0.929 50 K CB 1.300 33.600 32.500 -0.333 0.000 0.998 50 K HN 0.119 nan 8.250 nan 0.000 0.479 51 T N -2.081 112.435 114.554 -0.063 0.000 2.665 51 T HA 0.304 4.661 4.350 0.012 0.000 0.303 51 T C -0.716 173.978 174.700 -0.010 0.000 1.334 51 T CA -1.023 61.062 62.100 -0.025 0.000 1.011 51 T CB 0.851 69.716 68.868 -0.005 0.000 1.573 51 T HN 0.289 nan 8.240 nan 0.000 0.492 52 N N 1.930 120.642 118.700 0.019 0.000 2.488 52 N HA 0.544 5.291 4.740 0.012 0.000 0.274 52 N C -0.144 175.406 175.510 0.066 0.000 1.111 52 N CA -0.364 52.711 53.050 0.041 0.000 0.974 52 N CB 0.648 39.167 38.487 0.054 0.000 1.089 52 N HN 0.773 nan 8.380 nan 0.000 0.465 53 R N -1.016 119.517 120.500 0.055 0.000 2.690 53 R HA 0.503 4.850 4.340 0.012 0.000 0.269 53 R C -0.721 175.612 176.300 0.056 0.000 1.037 53 R CA -0.740 55.385 56.100 0.042 0.000 0.877 53 R CB 0.568 30.856 30.300 -0.021 0.000 1.255 53 R HN 0.359 nan 8.270 nan 0.000 0.467 54 T N -0.081 114.511 114.554 0.064 0.000 3.321 54 T HA 0.257 4.614 4.350 0.012 0.000 0.251 54 T C 0.452 175.195 174.700 0.073 0.000 0.999 54 T CA -0.135 62.009 62.100 0.073 0.000 1.186 54 T CB -0.027 68.897 68.868 0.093 0.000 1.163 54 T HN 0.485 nan 8.240 nan 0.000 0.399 55 L N 1.814 123.082 121.223 0.075 0.000 2.470 55 L HA -0.159 4.188 4.340 0.012 0.000 0.463 55 L C -0.917 176.046 176.870 0.156 0.000 1.003 55 L CA -0.040 54.866 54.840 0.110 0.000 1.235 55 L CB -0.135 41.987 42.059 0.106 0.000 0.936 55 L HN 0.488 nan 8.230 nan 0.000 0.512 56 S N 3.338 119.152 115.700 0.191 0.000 2.566 56 S HA 0.821 5.298 4.470 0.012 0.000 0.273 56 S C -1.397 173.325 174.600 0.203 0.000 1.157 56 S CA -0.253 58.024 58.200 0.129 0.000 0.938 56 S CB 1.391 64.618 63.200 0.045 0.000 1.087 56 S HN 0.651 nan 8.310 nan 0.000 0.474 57 Y N 0.846 121.159 120.300 0.022 0.000 2.592 57 Y HA 0.694 5.252 4.550 0.012 0.000 0.334 57 Y C -0.988 174.936 175.900 0.040 0.000 1.136 57 Y CA -1.378 56.735 58.100 0.023 0.000 1.042 57 Y CB 0.838 39.309 38.460 0.019 0.000 1.325 57 Y HN 0.469 nan 8.280 nan 0.000 0.457 58 R N 1.429 122.010 120.500 0.135 0.000 2.312 58 R HA 0.568 4.915 4.340 0.012 0.000 0.311 58 R C -0.989 175.415 176.300 0.173 0.000 1.004 58 R CA -0.619 55.538 56.100 0.095 0.000 0.902 58 R CB 1.441 31.797 30.300 0.094 0.000 1.073 58 R HN 0.851 nan 8.270 nan 0.000 0.457 59 T N -0.317 114.319 114.554 0.136 0.000 2.864 59 T HA 0.508 4.865 4.350 0.012 0.000 0.310 59 T C 0.812 175.577 174.700 0.107 0.000 1.040 59 T CA -0.173 62.015 62.100 0.147 0.000 0.977 59 T CB 1.599 70.564 68.868 0.161 0.000 0.976 59 T HN 0.848 nan 8.240 nan 0.000 0.459 60 G N 3.009 111.870 108.800 0.102 0.000 2.611 60 G HA2 -0.300 3.667 3.960 0.012 0.000 0.301 60 G HA3 -0.300 3.667 3.960 0.012 0.000 0.301 60 G C 0.789 175.742 174.900 0.089 0.000 1.233 60 G CA 0.211 45.361 45.100 0.083 0.000 0.993 60 G HN 0.808 nan 8.290 nan 0.000 0.553 61 L N 1.505 122.771 121.223 0.072 0.000 2.450 61 L HA 0.057 4.404 4.340 0.012 0.000 0.224 61 L C 1.414 178.358 176.870 0.124 0.000 1.149 61 L CA 1.581 56.467 54.840 0.076 0.000 0.816 61 L CB -0.572 41.500 42.059 0.022 0.000 0.932 61 L HN 0.461 nan 8.230 nan 0.000 0.449 62 K N 0.477 120.951 120.400 0.125 0.000 2.267 62 K HA 0.669 4.996 4.320 0.012 0.000 0.246 62 K C -0.811 175.900 176.600 0.185 0.000 0.954 62 K CA -0.781 55.605 56.287 0.165 0.000 0.824 62 K CB 2.512 35.054 32.500 0.070 0.000 1.167 62 K HN -0.124 nan 8.250 nan 0.000 0.431 63 I N 1.029 121.763 120.570 0.273 0.000 2.569 63 I HA 0.273 4.450 4.170 0.012 0.000 0.296 63 I C -0.475 175.620 176.117 -0.037 0.000 1.028 63 I CA -0.858 60.472 61.300 0.049 0.000 1.082 63 I CB 2.396 40.386 38.000 -0.017 0.000 1.264 63 I HN 0.573 nan 8.210 nan 0.000 0.429 64 T N 2.849 117.214 114.554 -0.316 0.000 2.888 64 T HA 0.514 4.871 4.350 0.012 0.000 0.284 64 T C -0.473 174.050 174.700 -0.294 0.000 1.017 64 T CA -0.720 61.177 62.100 -0.339 0.000 1.022 64 T CB 1.553 70.052 68.868 -0.614 0.000 1.013 64 T HN 0.554 nan 8.240 nan 0.000 0.465 65 S N 2.994 118.625 115.700 -0.114 0.000 2.721 65 S HA 0.377 4.854 4.470 0.012 0.000 0.264 65 S C -0.830 173.778 174.600 0.012 0.000 1.161 65 S CA -0.834 57.345 58.200 -0.036 0.000 1.113 65 S CB 0.432 63.616 63.200 -0.028 0.000 1.079 65 S HN 0.359 nan 8.310 nan 0.000 0.479 66 L N 2.694 123.948 121.223 0.053 0.000 2.357 66 L HA 0.797 5.144 4.340 0.012 0.000 0.273 66 L C 0.688 177.589 176.870 0.052 0.000 1.080 66 L CA 0.222 55.097 54.840 0.058 0.000 0.803 66 L CB 1.148 43.258 42.059 0.085 0.000 1.174 66 L HN 0.786 nan 8.230 nan 0.000 0.443 67 T N 1.579 116.156 114.554 0.039 0.000 3.047 67 T HA 0.465 4.822 4.350 0.012 0.000 0.340 67 T C -1.406 173.309 174.700 0.025 0.000 1.421 67 T CA -0.658 61.465 62.100 0.039 0.000 1.090 67 T CB 1.525 70.419 68.868 0.044 0.000 1.292 67 T HN 0.729 nan 8.240 nan 0.000 0.480 68 E N 3.345 123.559 120.200 0.023 0.000 2.274 68 E HA 0.619 4.976 4.350 0.012 0.000 0.269 68 E C -1.740 174.865 176.600 0.009 0.000 0.891 68 E CA -0.806 55.600 56.400 0.009 0.000 0.784 68 E CB 2.083 31.782 29.700 -0.001 0.000 1.225 68 E HN 0.556 nan 8.360 nan 0.000 0.412 69 V N 4.435 124.352 119.914 0.005 0.000 2.769 69 V HA 0.718 4.845 4.120 0.012 0.000 0.312 69 V C -1.288 174.802 176.094 -0.006 0.000 1.058 69 V CA -0.488 61.816 62.300 0.006 0.000 0.952 69 V CB 1.929 33.760 31.823 0.013 0.000 1.019 69 V HN 0.557 nan 8.190 nan 0.000 0.445 70 V N 5.877 125.787 119.914 -0.007 0.000 2.623 70 V HA 0.680 4.807 4.120 0.012 0.000 0.304 70 V C -0.305 175.782 176.094 -0.011 0.000 1.054 70 V CA -0.118 62.171 62.300 -0.018 0.000 0.882 70 V CB 1.571 33.376 31.823 -0.029 0.000 1.002 70 V HN 1.320 nan 8.190 nan 0.000 0.424 71 c N 2.514 121.106 118.600 -0.013 0.000 3.259 71 c HA 1.002 5.579 4.570 0.012 0.000 0.328 71 c C 0.483 174.567 174.090 -0.010 0.000 1.425 71 c CA -0.205 56.119 56.329 -0.008 0.000 1.465 71 c CB 1.497 44.005 42.510 -0.004 0.000 1.890 71 c HN 1.138 nan 8.230 nan 0.000 0.450 72 G N 0.655 109.452 108.800 -0.006 0.000 4.566 72 G HA2 0.578 4.545 3.960 0.012 0.000 0.276 72 G HA3 0.578 4.545 3.960 0.012 0.000 0.276 72 G C -1.181 173.719 174.900 -0.000 0.000 1.248 72 G CA -0.053 45.044 45.100 -0.004 0.000 0.858 72 G HN 0.725 nan 8.290 nan 0.000 0.549 73 L N 0.346 121.569 121.223 -0.001 0.000 2.431 73 L HA 0.395 4.742 4.340 0.012 0.000 0.266 73 L C -0.614 176.257 176.870 0.001 0.000 0.978 73 L CA -1.097 53.744 54.840 0.001 0.000 0.822 73 L CB 2.768 44.828 42.059 0.001 0.000 1.310 73 L HN 0.169 nan 8.230 nan 0.000 0.409 74 D N 5.951 126.353 120.400 0.002 0.000 2.503 74 D HA 0.049 4.696 4.640 0.012 0.000 0.280 74 D C -0.227 176.073 176.300 0.001 0.000 1.405 74 D CA 0.639 54.640 54.000 0.002 0.000 1.049 74 D CB -0.036 40.765 40.800 0.003 0.000 1.127 74 D HN 0.454 nan 8.370 nan 0.000 0.551 75 L N 2.126 123.349 121.223 0.000 0.000 2.794 75 L HA -0.286 4.062 4.340 0.012 0.000 0.613 75 L C 0.926 177.796 176.870 -0.001 0.000 1.002 75 L CA -0.073 54.767 54.840 -0.000 0.000 1.323 75 L CB -2.130 39.929 42.059 0.000 0.000 1.787 75 L HN 0.677 nan 8.230 nan 0.000 0.859 76 c N -1.656 116.943 118.600 -0.001 0.000 4.150 76 c HA 0.186 4.763 4.570 0.012 0.000 0.330 76 c C 1.699 175.788 174.090 -0.002 0.000 1.905 76 c CA 0.274 56.602 56.329 -0.001 0.000 1.724 76 c CB -0.447 42.062 42.510 -0.001 0.000 3.096 76 c HN 0.871 nan 8.230 nan 0.000 0.601 77 N N 1.417 120.115 118.700 -0.004 0.000 2.376 77 N HA -0.070 4.678 4.740 0.012 0.000 0.177 77 N C 0.759 176.266 175.510 -0.004 0.000 1.024 77 N CA 0.525 53.572 53.050 -0.004 0.000 0.893 77 N CB -0.746 37.738 38.487 -0.006 0.000 0.980 77 N HN 0.845 nan 8.380 nan 0.000 0.439 78 Q N 1.032 120.830 119.800 -0.003 0.000 3.130 78 Q HA 0.143 4.490 4.340 0.012 0.000 0.382 78 Q C 0.372 176.371 176.000 -0.003 0.000 1.060 78 Q CA 1.107 56.908 55.803 -0.003 0.000 1.211 78 Q CB -0.409 28.328 28.738 -0.002 0.000 1.041 78 Q HN 0.574 nan 8.270 nan 0.000 0.440 79 G N 2.911 111.709 108.800 -0.004 0.000 2.710 79 G HA2 -0.241 3.726 3.960 0.012 0.000 0.668 79 G HA3 -0.241 3.726 3.960 0.012 0.000 0.668 79 G C -0.896 174.000 174.900 -0.007 0.000 1.320 79 G CA -0.331 44.766 45.100 -0.004 0.000 0.860 79 G HN 0.794 nan 8.290 nan 0.000 0.538 80 N N -0.079 118.616 118.700 -0.009 0.000 2.445 80 N HA 0.595 5.342 4.740 0.012 0.000 0.264 80 N C 1.328 176.827 175.510 -0.018 0.000 1.227 80 N CA 0.321 53.363 53.050 -0.014 0.000 0.963 80 N CB 0.932 39.409 38.487 -0.016 0.000 1.188 80 N HN 0.895 nan 8.380 nan 0.000 0.491 81 S N -0.347 115.335 115.700 -0.030 0.000 2.658 81 S HA 0.561 5.038 4.470 0.012 0.000 0.249 81 S C 0.784 175.356 174.600 -0.047 0.000 1.363 81 S CA 0.186 58.360 58.200 -0.043 0.000 0.964 81 S CB 0.046 63.206 63.200 -0.068 0.000 0.973 81 S HN 0.911 nan 8.310 nan 0.000 0.588 86 T N -0.418 114.177 114.554 0.068 0.000 3.814 86 T HA 0.250 4.607 4.350 0.012 0.000 0.398 86 T C -0.939 173.857 174.700 0.160 0.000 0.937 86 T CA 0.389 62.547 62.100 0.098 0.000 1.017 86 T CB 0.102 69.012 68.868 0.070 0.000 1.297 86 T HN 2.152 nan 8.240 nan 0.000 0.431 87 Y N 3.674 123.986 120.300 0.020 0.000 2.476 87 Y HA 0.567 5.125 4.550 0.013 0.000 0.283 87 Y C 1.093 177.024 175.900 0.053 0.000 1.109 87 Y CA 0.407 58.524 58.100 0.027 0.000 1.246 87 Y CB 0.367 38.836 38.460 0.015 0.000 1.068 87 Y HN 0.461 nan 8.280 nan 0.000 0.552 88 S N 3.188 119.133 115.700 0.408 0.000 3.170 88 S HA 0.269 4.746 4.470 0.012 0.000 0.257 88 S C 1.121 175.782 174.600 0.101 0.000 1.284 88 S CA -0.537 57.787 58.200 0.207 0.000 0.973 88 S CB -0.081 63.247 63.200 0.212 0.000 1.330 88 S HN 0.402 nan 8.310 nan 0.000 0.493 89 R N 1.406 121.949 120.500 0.071 0.000 2.236 89 R HA 0.111 4.459 4.340 0.012 0.000 0.208 89 R C -0.083 176.184 176.300 -0.054 0.000 1.036 89 R CA 0.528 56.641 56.100 0.020 0.000 1.001 89 R CB 0.217 30.533 30.300 0.028 0.000 0.896 89 R HN 0.499 nan 8.270 nan 0.000 0.464 90 S N -1.245 114.378 115.700 -0.128 0.000 2.752 90 S HA 0.497 4.974 4.470 0.012 0.000 0.284 90 S C -1.233 173.058 174.600 -0.515 0.000 1.189 90 S CA -0.913 57.075 58.200 -0.353 0.000 0.835 90 S CB 1.938 64.827 63.200 -0.519 0.000 1.192 90 S HN 0.094 nan 8.310 nan 0.000 0.506 91 R N -0.141 119.989 120.500 -0.618 0.000 2.561 91 R HA 0.633 4.980 4.340 0.012 0.000 0.297 91 R C -1.045 174.922 176.300 -0.555 0.000 0.969 91 R CA -0.509 55.329 56.100 -0.436 0.000 0.879 91 R CB 1.198 31.379 30.300 -0.198 0.000 1.178 91 R HN 0.633 nan 8.270 nan 0.000 0.445 92 Y N 0.876 121.150 120.300 -0.043 0.000 3.056 92 Y HA 0.296 4.853 4.550 0.011 0.000 0.294 92 Y C 0.485 176.368 175.900 -0.028 0.000 1.275 92 Y CA -0.655 57.421 58.100 -0.040 0.000 1.148 92 Y CB -0.305 38.123 38.460 -0.053 0.000 1.085 92 Y HN 0.285 nan 8.280 nan 0.000 0.747 93 L N 1.859 123.185 121.223 0.172 0.000 2.483 93 L HA 0.110 4.457 4.340 0.012 0.000 0.276 93 L C -0.010 176.894 176.870 0.056 0.000 1.213 93 L CA -0.035 54.855 54.840 0.083 0.000 0.843 93 L CB 0.183 42.279 42.059 0.063 0.000 1.107 93 L HN 0.495 nan 8.230 nan 0.000 0.487 94 E N 3.670 123.892 120.200 0.036 0.000 2.151 94 E HA 0.462 4.819 4.350 0.012 0.000 0.275 94 E C -1.520 175.097 176.600 0.029 0.000 0.936 94 E CA -0.661 55.755 56.400 0.027 0.000 0.777 94 E CB 0.845 30.556 29.700 0.017 0.000 1.108 94 E HN 0.769 nan 8.360 nan 0.000 0.401 95 c N 3.829 122.447 118.600 0.029 0.000 2.971 95 c HA 0.534 5.111 4.570 0.012 0.000 0.310 95 c C -0.259 173.847 174.090 0.027 0.000 1.285 95 c CA -1.106 55.240 56.329 0.028 0.000 1.593 95 c CB 0.732 43.260 42.510 0.030 0.000 2.076 95 c HN 0.662 nan 8.230 nan 0.000 0.472 96 I N 2.121 122.703 120.570 0.020 0.000 2.638 96 I HA 0.510 4.687 4.170 0.012 0.000 0.286 96 I C 0.537 176.646 176.117 -0.013 0.000 1.088 96 I CA 1.022 62.329 61.300 0.012 0.000 1.397 96 I CB 1.046 39.048 38.000 0.002 0.000 1.414 96 I HN 0.816 nan 8.210 nan 0.000 0.566 97 S N 4.536 120.232 115.700 -0.007 0.000 2.537 97 S HA 0.817 5.294 4.470 0.012 0.000 0.270 97 S C -0.791 173.818 174.600 0.015 0.000 1.142 97 S CA -0.394 57.809 58.200 0.005 0.000 0.870 97 S CB 1.068 64.313 63.200 0.076 0.000 1.112 97 S HN 0.940 nan 8.310 nan 0.000 0.466 98 c N 1.022 119.630 118.600 0.013 0.000 3.253 98 c HA 1.053 5.631 4.570 0.012 0.000 0.362 98 c C 0.084 174.222 174.090 0.080 0.000 1.487 98 c CA -0.063 56.312 56.329 0.076 0.000 1.179 98 c CB 0.529 43.071 42.510 0.053 0.000 1.660 98 c HN 1.534 nan 8.230 nan 0.000 0.438 99 G N -0.232 108.630 108.800 0.104 0.000 2.576 99 G HA2 0.543 4.510 3.960 0.012 0.000 0.290 99 G HA3 0.543 4.510 3.960 0.012 0.000 0.290 99 G C 0.021 174.968 174.900 0.078 0.000 1.442 99 G CA 0.329 45.453 45.100 0.039 0.000 0.792 99 G HN 1.107 nan 8.290 nan 0.000 0.491 100 S N -0.145 115.586 115.700 0.051 0.000 2.447 100 S HA -0.117 4.360 4.470 0.012 0.000 0.233 100 S C 2.645 177.280 174.600 0.059 0.000 1.006 100 S CA 1.647 59.886 58.200 0.064 0.000 0.957 100 S CB -0.162 63.053 63.200 0.025 0.000 0.773 100 S HN 0.991 nan 8.310 nan 0.000 0.507 101 S N 2.303 118.045 115.700 0.070 0.000 2.442 101 S HA -0.146 4.331 4.470 0.012 0.000 0.236 101 S C 1.059 175.701 174.600 0.070 0.000 1.007 101 S CA 1.292 59.535 58.200 0.072 0.000 0.965 101 S CB -0.329 62.930 63.200 0.098 0.000 0.773 101 S HN 0.738 nan 8.310 nan 0.000 0.504 102 D N -0.283 120.166 120.400 0.081 0.000 2.599 102 D HA 0.190 4.837 4.640 0.012 0.000 0.249 102 D C 0.728 177.071 176.300 0.071 0.000 1.313 102 D CA -0.213 53.829 54.000 0.069 0.000 0.815 102 D CB -0.306 40.537 40.800 0.072 0.000 1.077 102 D HN 0.213 nan 8.370 nan 0.000 0.492 103 M N 0.116 119.762 119.600 0.076 0.000 2.843 103 M HA -0.308 4.179 4.480 0.012 0.000 0.171 103 M C 1.528 177.883 176.300 0.092 0.000 0.656 103 M CA 1.159 56.507 55.300 0.080 0.000 0.629 103 M CB -2.671 29.966 32.600 0.063 0.000 2.287 103 M HN 0.328 nan 8.290 nan 0.000 0.348 104 S N -0.827 114.935 115.700 0.104 0.000 2.392 104 S HA -0.209 4.268 4.470 0.012 0.000 0.232 104 S C 1.761 176.473 174.600 0.187 0.000 1.041 104 S CA 1.795 60.071 58.200 0.127 0.000 1.026 104 S CB -0.847 62.434 63.200 0.135 0.000 0.845 104 S HN 0.693 nan 8.310 nan 0.000 0.465 105 c N 1.799 120.499 118.600 0.167 0.000 2.462 105 c HA 0.033 4.611 4.570 0.012 0.000 0.278 105 c C 2.918 177.122 174.090 0.191 0.000 1.253 105 c CA 1.164 57.611 56.329 0.197 0.000 1.713 105 c CB -1.351 41.212 42.510 0.089 0.000 2.049 105 c HN 0.624 nan 8.230 nan 0.000 0.477 106 E N 0.149 120.417 120.200 0.113 0.000 2.268 106 E HA -0.085 4.273 4.350 0.012 0.000 0.195 106 E C 1.712 178.334 176.600 0.038 0.000 0.995 106 E CA 0.780 57.223 56.400 0.072 0.000 0.836 106 E CB -0.096 29.659 29.700 0.091 0.000 0.763 106 E HN 0.560 nan 8.360 nan 0.000 0.491 107 R N -0.597 119.924 120.500 0.035 0.000 2.609 107 R HA 0.256 4.603 4.340 0.012 0.000 0.326 107 R C 0.633 176.900 176.300 -0.055 0.000 1.090 107 R CA 0.362 56.461 56.100 -0.002 0.000 1.072 107 R CB 0.531 30.840 30.300 0.015 0.000 1.330 107 R HN 0.154 nan 8.270 nan 0.000 0.572 108 G N 1.857 110.581 108.800 -0.127 0.000 2.269 108 G HA2 -0.384 3.583 3.960 0.012 0.000 0.277 108 G HA3 -0.384 3.583 3.960 0.012 0.000 0.277 108 G C 0.458 175.158 174.900 -0.332 0.000 1.008 108 G CA 0.319 45.168 45.100 -0.418 0.000 0.774 108 G HN 0.394 nan 8.290 nan 0.000 0.511 109 R N 0.628 121.088 120.500 -0.066 0.000 4.792 109 R HA 0.185 4.532 4.340 0.012 0.000 0.205 109 R C 0.239 176.632 176.300 0.155 0.000 1.875 109 R CA -0.460 55.655 56.100 0.025 0.000 1.588 109 R CB -0.056 30.275 30.300 0.051 0.000 1.401 109 R HN 0.459 nan 8.270 nan 0.000 0.834 110 H N 0.681 119.765 119.070 0.022 0.000 2.615 110 H HA 0.207 4.770 4.556 0.011 0.000 0.363 110 H C 0.197 175.544 175.328 0.033 0.000 1.148 110 H CA 0.041 56.105 56.048 0.028 0.000 1.401 110 H CB 0.721 30.493 29.762 0.016 0.000 1.461 110 H HN 0.256 nan 8.280 nan 0.000 0.588 111 Q N 0.165 120.060 119.800 0.158 0.000 2.421 111 Q HA 0.391 4.738 4.340 0.012 0.000 0.280 111 Q C -0.532 175.512 176.000 0.073 0.000 1.085 111 Q CA -0.875 54.989 55.803 0.101 0.000 0.807 111 Q CB 2.643 31.435 28.738 0.090 0.000 1.405 111 Q HN 0.507 nan 8.270 nan 0.000 0.419 112 S N 1.383 117.117 115.700 0.056 0.000 2.548 112 S HA 0.486 4.963 4.470 0.012 0.000 0.277 112 S C -0.882 173.736 174.600 0.030 0.000 1.315 112 S CA -0.384 57.839 58.200 0.039 0.000 1.050 112 S CB 0.190 63.408 63.200 0.030 0.000 0.918 112 S HN 0.422 nan 8.310 nan 0.000 0.497 113 L N 3.741 124.978 121.223 0.024 0.000 2.470 113 L HA 0.498 4.845 4.340 0.012 0.000 0.268 113 L C -1.109 175.767 176.870 0.011 0.000 0.964 113 L CA -0.526 54.321 54.840 0.011 0.000 0.839 113 L CB 1.693 43.766 42.059 0.023 0.000 1.276 113 L HN 0.539 nan 8.230 nan 0.000 0.403 114 Q N 3.007 122.804 119.800 -0.004 0.000 2.245 114 Q HA 0.442 4.789 4.340 0.012 0.000 0.256 114 Q C -0.751 175.266 176.000 0.028 0.000 0.942 114 Q CA -0.747 55.061 55.803 0.009 0.000 0.896 114 Q CB 2.145 30.873 28.738 -0.016 0.000 1.272 114 Q HN 0.763 nan 8.270 nan 0.000 0.442 115 c N 1.306 119.950 118.600 0.072 0.000 2.649 115 c HA 0.192 4.769 4.570 0.012 0.000 0.377 115 c C 1.596 175.796 174.090 0.183 0.000 1.321 115 c CA -0.333 56.056 56.329 0.100 0.000 2.368 115 c CB -0.017 42.547 42.510 0.089 0.000 2.597 115 c HN 0.903 nan 8.230 nan 0.000 0.678 116 R N 0.241 120.830 120.500 0.148 0.000 2.334 116 R HA 0.136 4.483 4.340 0.012 0.000 0.212 116 R C 0.495 176.858 176.300 0.105 0.000 0.897 116 R CA 0.308 56.522 56.100 0.189 0.000 1.056 116 R CB 0.325 30.724 30.300 0.165 0.000 1.046 116 R HN 0.764 nan 8.270 nan 0.000 0.513 117 S N -0.096 115.517 115.700 -0.145 0.000 2.588 117 S HA 0.355 4.832 4.470 0.012 0.000 0.275 117 S C -2.360 171.719 174.600 -0.868 0.000 1.130 117 S CA -1.554 56.270 58.200 -0.626 0.000 0.855 117 S CB 2.208 65.173 63.200 -0.392 0.000 1.116 117 S HN -0.182 nan 8.310 nan 0.000 0.472 118 P HA 0.089 nan 4.420 nan 0.000 0.242 118 P C 0.364 177.455 177.300 -0.349 0.000 1.197 118 P CA 0.617 63.310 63.100 -0.678 0.000 0.765 118 P CB 0.001 31.375 31.700 -0.544 0.000 0.936 119 E N -0.347 119.659 120.200 -0.322 0.000 2.413 119 E HA 0.091 4.448 4.350 0.012 0.000 0.203 119 E C 0.297 176.771 176.600 -0.211 0.000 0.957 119 E CA -0.147 56.084 56.400 -0.281 0.000 0.950 119 E CB 0.003 29.513 29.700 -0.316 0.000 0.957 119 E HN 0.378 nan 8.360 nan 0.000 0.497 120 E N 2.261 122.382 120.200 -0.131 0.000 2.413 120 E HA 0.038 4.395 4.350 0.012 0.000 0.263 120 E C 0.002 176.610 176.600 0.013 0.000 1.015 120 E CA 0.453 56.848 56.400 -0.009 0.000 0.916 120 E CB 0.609 30.311 29.700 0.003 0.000 0.947 120 E HN 0.157 nan 8.360 nan 0.000 0.440 121 Q N 1.096 120.942 119.800 0.077 0.000 2.495 121 Q HA 0.463 4.810 4.340 0.012 0.000 0.283 121 Q C -0.840 175.197 176.000 0.062 0.000 1.097 121 Q CA -0.996 54.847 55.803 0.067 0.000 0.836 121 Q CB 1.436 30.231 28.738 0.094 0.000 1.426 121 Q HN 0.504 nan 8.270 nan 0.000 0.459 122 c N 1.573 120.202 118.600 0.048 0.000 2.463 122 c HA 0.606 5.183 4.570 0.012 0.000 0.380 122 c C 0.004 174.115 174.090 0.035 0.000 1.264 122 c CA -0.607 55.746 56.329 0.040 0.000 2.161 122 c CB -0.959 41.570 42.510 0.033 0.000 2.515 122 c HN 0.484 nan 8.230 nan 0.000 0.565 123 L N 2.260 123.499 121.223 0.026 0.000 2.388 123 L HA 0.599 4.946 4.340 0.012 0.000 0.264 123 L C -1.011 175.864 176.870 0.009 0.000 0.998 123 L CA -0.270 54.579 54.840 0.014 0.000 0.817 123 L CB 1.828 43.887 42.059 0.001 0.000 1.338 123 L HN 0.518 nan 8.230 nan 0.000 0.414 124 D N 1.779 122.194 120.400 0.025 0.000 2.620 124 D HA 0.462 5.109 4.640 0.012 0.000 0.252 124 D C -1.307 175.030 176.300 0.061 0.000 1.207 124 D CA -0.168 53.852 54.000 0.035 0.000 0.884 124 D CB 2.322 43.157 40.800 0.058 0.000 1.262 124 D HN 0.304 nan 8.370 nan 0.000 0.552 125 V N 3.191 123.113 119.914 0.014 0.000 2.555 125 V HA 0.784 4.911 4.120 0.012 0.000 0.302 125 V C -1.362 174.717 176.094 -0.025 0.000 1.038 125 V CA -0.375 61.920 62.300 -0.008 0.000 0.887 125 V CB 1.796 33.583 31.823 -0.061 0.000 0.991 125 V HN 0.288 nan 8.190 nan 0.000 0.434 126 V N 4.931 124.794 119.914 -0.086 0.000 2.540 126 V HA 0.642 4.769 4.120 0.012 0.000 0.302 126 V C 0.031 175.886 176.094 -0.398 0.000 1.035 126 V CA -0.201 61.951 62.300 -0.247 0.000 0.873 126 V CB 2.160 33.734 31.823 -0.415 0.000 0.992 126 V HN 1.042 nan 8.190 nan 0.000 0.428 127 T N 4.266 118.584 114.554 -0.394 0.000 3.038 127 T HA 0.435 4.792 4.350 0.012 0.000 0.344 127 T C -0.725 173.687 174.700 -0.481 0.000 1.054 127 T CA -0.355 61.422 62.100 -0.537 0.000 1.092 127 T CB -0.035 68.671 68.868 -0.270 0.000 1.031 127 T HN 0.654 nan 8.240 nan 0.000 0.482 128 H N 1.290 119.913 119.070 -0.745 0.000 2.524 128 H HA 0.393 4.956 4.556 0.013 0.000 0.353 128 H C -1.203 173.807 175.328 -0.531 0.000 1.136 128 H CA -0.661 55.139 56.048 -0.414 0.000 1.193 128 H CB 1.783 31.435 29.762 -0.183 0.000 1.558 128 H HN 0.539 nan 8.280 nan 0.000 0.515 129 W N 3.796 125.119 121.300 0.039 0.000 2.781 129 W HA 0.269 4.937 4.660 0.014 0.000 0.333 129 W C 1.312 177.899 176.519 0.114 0.000 1.047 129 W CA -0.550 56.857 57.345 0.103 0.000 1.236 129 W CB 1.470 30.968 29.460 0.063 0.000 1.394 129 W HN 0.542 nan 8.180 nan 0.000 0.466 130 I N 1.681 122.479 120.570 0.381 0.000 2.074 130 I HA -0.429 3.748 4.170 0.012 0.000 0.238 130 I C 1.567 177.821 176.117 0.227 0.000 1.037 130 I CA 2.764 64.226 61.300 0.270 0.000 1.301 130 I CB 0.208 38.364 38.000 0.260 0.000 1.016 130 I HN 0.692 nan 8.210 nan 0.000 0.400 131 Q N -0.267 119.676 119.800 0.239 0.000 1.495 131 Q HA 0.176 4.524 4.340 0.012 0.000 0.173 131 Q C -0.429 175.636 176.000 0.108 0.000 0.399 131 Q CA -0.130 55.764 55.803 0.152 0.000 0.724 131 Q CB 0.110 28.915 28.738 0.110 0.000 0.721 131 Q HN 0.416 nan 8.270 nan 0.000 0.139 132 E N -0.841 119.408 120.200 0.082 0.000 2.283 132 E HA 0.574 4.931 4.350 0.012 0.000 0.267 132 E C -0.281 176.334 176.600 0.025 0.000 1.045 132 E CA 0.393 56.813 56.400 0.034 0.000 0.884 132 E CB 1.185 30.906 29.700 0.035 0.000 1.106 132 E HN 0.589 nan 8.360 nan 0.000 0.408 133 G N 2.155 110.943 108.800 -0.020 0.000 3.361 133 G HA2 -0.119 3.848 3.960 0.012 0.000 0.200 133 G HA3 -0.119 3.848 3.960 0.012 0.000 0.200 133 G C 0.947 175.829 174.900 -0.031 0.000 1.355 133 G CA 0.371 45.458 45.100 -0.022 0.000 0.798 133 G HN 0.610 nan 8.290 nan 0.000 0.803 134 E N 0.952 121.116 120.200 -0.059 0.000 2.005 134 E HA -0.031 4.326 4.350 0.012 0.000 0.191 134 E C 0.685 177.269 176.600 -0.026 0.000 0.987 134 E CA 1.671 58.045 56.400 -0.044 0.000 0.814 134 E CB -0.005 29.661 29.700 -0.056 0.000 0.772 134 E HN 0.532 nan 8.360 nan 0.000 0.453 135 E N -2.584 117.598 120.200 -0.030 0.000 3.086 135 E HA 0.156 4.513 4.350 0.012 0.000 0.194 135 E C 0.222 176.810 176.600 -0.019 0.000 1.026 135 E CA 0.372 56.762 56.400 -0.016 0.000 1.394 135 E CB 0.304 29.997 29.700 -0.011 0.000 1.066 135 E HN 0.398 nan 8.360 nan 0.000 0.377 136 G N 1.078 109.860 108.800 -0.029 0.000 3.382 136 G HA2 -0.098 3.869 3.960 0.012 0.000 0.214 136 G HA3 -0.098 3.869 3.960 0.012 0.000 0.214 136 G C 0.210 175.069 174.900 -0.067 0.000 1.025 136 G CA -0.120 44.961 45.100 -0.031 0.000 0.869 136 G HN 0.235 nan 8.290 nan 0.000 0.458 137 R N -0.154 120.278 120.500 -0.114 0.000 3.927 137 R HA -0.111 4.236 4.340 0.012 0.000 0.474 137 R C -2.373 173.799 176.300 -0.215 0.000 0.243 137 R CA 0.238 56.202 56.100 -0.227 0.000 1.488 137 R CB -1.972 28.122 30.300 -0.344 0.000 1.110 137 R HN 0.385 nan 8.270 nan 0.000 0.513 138 P HA -0.104 nan 4.420 nan 0.000 0.268 138 P C -0.278 176.976 177.300 -0.077 0.000 1.171 138 P CA 0.758 63.755 63.100 -0.171 0.000 0.761 138 P CB 0.289 31.878 31.700 -0.185 0.000 0.786 139 K N 1.026 121.407 120.400 -0.033 0.000 2.832 139 K HA 0.150 4.477 4.320 0.012 0.000 0.211 139 K C -0.552 176.052 176.600 0.006 0.000 1.112 139 K CA -0.294 55.986 56.287 -0.010 0.000 1.108 139 K CB 0.048 32.542 32.500 -0.009 0.000 0.899 139 K HN 0.445 nan 8.250 nan 0.000 0.464 140 D N 2.000 122.412 120.400 0.020 0.000 2.455 140 D HA -0.037 4.610 4.640 0.012 0.000 0.241 140 D C -0.069 176.215 176.300 -0.026 0.000 1.138 140 D CA 0.462 54.469 54.000 0.012 0.000 0.877 140 D CB 0.545 41.369 40.800 0.040 0.000 1.187 140 D HN 0.058 nan 8.370 nan 0.000 0.451 141 D N 1.021 121.394 120.400 -0.046 0.000 2.472 141 D HA -0.050 4.597 4.640 0.012 0.000 0.237 141 D C 1.220 177.434 176.300 -0.144 0.000 1.141 141 D CA 0.129 54.082 54.000 -0.079 0.000 0.875 141 D CB 0.833 41.577 40.800 -0.093 0.000 1.192 141 D HN 0.383 nan 8.370 nan 0.000 0.450 142 R N 1.875 122.258 120.500 -0.196 0.000 2.127 142 R HA -0.038 4.309 4.340 0.012 0.000 0.217 142 R C 0.016 176.010 176.300 -0.510 0.000 1.074 142 R CA 0.749 56.619 56.100 -0.382 0.000 0.991 142 R CB 0.329 30.336 30.300 -0.488 0.000 0.895 142 R HN 0.499 nan 8.270 nan 0.000 0.450 143 H N -0.254 118.769 119.070 -0.079 0.000 2.600 143 H HA 0.409 4.972 4.556 0.012 0.000 0.357 143 H C -1.383 173.856 175.328 -0.147 0.000 1.106 143 H CA -0.796 55.203 56.048 -0.081 0.000 1.193 143 H CB 2.003 31.747 29.762 -0.031 0.000 1.594 143 H HN -0.031 nan 8.280 nan 0.000 0.526 144 L N 3.356 124.538 121.223 -0.068 0.000 2.505 144 L HA 0.408 4.755 4.340 0.012 0.000 0.266 144 L C -0.544 176.229 176.870 -0.161 0.000 0.954 144 L CA -0.449 54.230 54.840 -0.268 0.000 0.852 144 L CB 1.770 43.580 42.059 -0.416 0.000 1.282 144 L HN 0.800 nan 8.230 nan 0.000 0.403 145 R N 2.429 122.848 120.500 -0.134 0.000 2.774 145 R HA 1.020 5.367 4.340 0.012 0.000 0.272 145 R C -0.487 175.818 176.300 0.009 0.000 1.000 145 R CA -0.460 55.599 56.100 -0.069 0.000 0.906 145 R CB 2.231 32.480 30.300 -0.085 0.000 1.227 145 R HN 0.753 nan 8.270 nan 0.000 0.468 146 G N 0.147 108.966 108.800 0.031 0.000 2.398 146 G HA2 0.187 4.154 3.960 0.012 0.000 0.251 146 G HA3 0.187 4.154 3.960 0.012 0.000 0.251 146 G C -1.502 173.439 174.900 0.068 0.000 1.277 146 G CA -0.482 44.666 45.100 0.080 0.000 0.927 146 G HN 0.725 nan 8.290 nan 0.000 0.477 147 c N 0.441 119.091 118.600 0.082 0.000 2.366 147 c HA 1.014 5.591 4.570 0.012 0.000 0.345 147 c C 0.883 175.020 174.090 0.079 0.000 1.209 147 c CA 1.010 57.381 56.329 0.070 0.000 2.050 147 c CB 0.347 42.895 42.510 0.062 0.000 2.359 147 c HN 1.832 nan 8.230 nan 0.000 0.527 148 G N 1.036 109.884 108.800 0.080 0.000 2.328 148 G HA2 0.461 4.428 3.960 0.012 0.000 0.295 148 G HA3 0.461 4.428 3.960 0.012 0.000 0.295 148 G C -2.301 172.689 174.900 0.150 0.000 1.413 148 G CA -0.354 44.801 45.100 0.093 0.000 0.817 148 G HN 0.588 nan 8.290 nan 0.000 0.546 149 Y N 0.862 121.156 120.300 -0.009 0.000 2.373 149 Y HA 0.713 5.269 4.550 0.010 0.000 0.327 149 Y C -0.650 175.238 175.900 -0.021 0.000 1.036 149 Y CA -0.887 57.199 58.100 -0.023 0.000 1.265 149 Y CB 0.873 39.314 38.460 -0.032 0.000 1.108 149 Y HN 0.572 nan 8.280 nan 0.000 0.471 150 L N 7.363 128.271 121.223 -0.525 0.000 2.365 150 L HA 0.646 4.993 4.340 0.012 0.000 0.267 150 L C -2.073 174.456 176.870 -0.568 0.000 1.033 150 L CA -2.267 52.331 54.840 -0.403 0.000 0.802 150 L CB 1.910 43.825 42.059 -0.240 0.000 1.267 150 L HN 0.466 nan 8.230 nan 0.000 0.457 151 P HA 0.079 nan 4.420 nan 0.000 0.275 151 P C -0.196 176.959 177.300 -0.241 0.000 1.227 151 P CA 0.171 63.131 63.100 -0.234 0.000 0.781 151 P CB 0.759 32.423 31.700 -0.059 0.000 0.906 152 G N 1.792 110.494 108.800 -0.162 0.000 2.274 152 G HA2 -0.242 3.726 3.960 0.012 0.000 0.251 152 G HA3 -0.242 3.726 3.960 0.012 0.000 0.251 152 G C 0.589 175.275 174.900 -0.356 0.000 0.836 152 G CA -0.110 44.898 45.100 -0.154 0.000 1.246 152 G HN 0.696 nan 8.290 nan 0.000 0.355 153 c N 3.349 121.801 118.600 -0.246 0.000 2.853 153 c HA 0.440 5.017 4.570 0.012 0.000 0.270 153 c C -1.506 172.530 174.090 -0.090 0.000 2.026 153 c CA 0.639 56.833 56.329 -0.224 0.000 1.864 153 c CB -0.190 42.131 42.510 -0.315 0.000 1.431 153 c HN 0.596 nan 8.230 nan 0.000 0.769 154 P HA 0.254 nan 4.420 nan 0.000 0.260 154 P C 0.319 177.615 177.300 -0.006 0.000 1.147 154 P CA 2.853 65.975 63.100 0.037 0.000 0.758 154 P CB -0.421 31.313 31.700 0.057 0.000 0.744 155 G N 2.101 110.900 108.800 -0.001 0.000 2.520 155 G HA2 -0.128 3.840 3.960 0.012 0.000 0.248 155 G HA3 -0.128 3.840 3.960 0.012 0.000 0.248 155 G C -0.301 174.571 174.900 -0.047 0.000 1.161 155 G CA 0.078 45.175 45.100 -0.005 0.000 0.946 155 G HN 0.773 nan 8.290 nan 0.000 0.565 156 S N -0.157 115.496 115.700 -0.077 0.000 2.607 156 S HA 0.715 5.193 4.470 0.012 0.000 0.273 156 S C -1.041 173.392 174.600 -0.279 0.000 1.148 156 S CA 0.462 58.547 58.200 -0.191 0.000 0.833 156 S CB 1.627 64.782 63.200 -0.075 0.000 1.130 156 S HN 1.891 nan 8.310 nan 0.000 0.470 157 N N -0.064 118.312 118.700 -0.539 0.000 2.484 157 N HA 0.743 5.490 4.740 0.012 0.000 0.269 157 N C -0.784 174.365 175.510 -0.602 0.000 1.237 157 N CA -0.591 52.210 53.050 -0.416 0.000 0.838 157 N CB 1.197 39.508 38.487 -0.295 0.000 1.593 157 N HN 0.828 nan 8.380 nan 0.000 0.485 158 G N -0.841 107.883 108.800 -0.127 0.000 2.732 158 G HA2 0.560 4.527 3.960 0.012 0.000 0.296 158 G HA3 0.560 4.527 3.960 0.012 0.000 0.296 158 G C -2.338 172.812 174.900 0.417 0.000 1.448 158 G CA -0.890 44.331 45.100 0.203 0.000 0.911 158 G HN 0.648 nan 8.290 nan 0.000 0.528 159 F N 3.099 123.266 119.950 0.361 0.000 2.569 159 F HA 0.782 5.315 4.527 0.011 0.000 0.312 159 F C -0.626 175.472 175.800 0.496 0.000 1.109 159 F CA -0.785 57.417 58.000 0.337 0.000 0.919 159 F CB 1.999 41.156 39.000 0.262 0.000 1.211 159 F HN 0.813 nan 8.300 nan 0.000 0.446 160 H N 3.612 122.328 119.070 -0.591 0.000 2.928 160 H HA 0.640 5.202 4.556 0.011 0.000 0.371 160 H C -1.733 173.086 175.328 -0.848 0.000 1.186 160 H CA -0.896 54.863 56.048 -0.480 0.000 1.134 160 H CB 1.994 31.623 29.762 -0.222 0.000 1.824 160 H HN 0.796 nan 8.280 nan 0.000 0.554 161 N N 0.042 118.533 118.700 -0.349 0.000 3.439 161 N HA -0.021 4.726 4.740 0.012 0.000 0.313 161 N C 0.458 176.013 175.510 0.074 0.000 1.598 161 N CA -0.127 52.795 53.050 -0.214 0.000 0.830 161 N CB 0.017 38.454 38.487 -0.083 0.000 1.849 161 N HN 0.774 nan 8.380 nan 0.000 0.598 162 N N -0.797 117.983 118.700 0.133 0.000 2.187 162 N HA -0.280 4.467 4.740 0.012 0.000 0.194 162 N C -0.655 174.994 175.510 0.230 0.000 1.002 162 N CA 2.249 55.446 53.050 0.245 0.000 0.882 162 N CB -0.509 38.229 38.487 0.418 0.000 1.003 162 N HN 0.727 nan 8.380 nan 0.000 0.443 163 D N -2.320 118.232 120.400 0.254 0.000 2.712 163 D HA 0.221 4.868 4.640 0.012 0.000 0.300 163 D C -0.526 175.943 176.300 0.283 0.000 1.521 163 D CA -0.476 53.690 54.000 0.277 0.000 0.790 163 D CB 0.457 41.448 40.800 0.318 0.000 1.155 163 D HN 0.029 nan 8.370 nan 0.000 0.456 164 T N -0.184 114.508 114.554 0.229 0.000 2.840 164 T HA 0.574 4.931 4.350 0.012 0.000 0.317 164 T C -2.357 172.498 174.700 0.260 0.000 1.401 164 T CA -0.760 61.391 62.100 0.084 0.000 1.028 164 T CB 1.206 70.090 68.868 0.027 0.000 1.317 164 T HN 0.136 nan 8.240 nan 0.000 0.495 165 F N 3.622 123.518 119.950 -0.091 0.000 2.623 165 F HA 0.543 5.076 4.527 0.010 0.000 0.323 165 F C -1.495 174.202 175.800 -0.172 0.000 1.158 165 F CA -0.658 57.346 58.000 0.007 0.000 1.030 165 F CB 1.193 40.136 39.000 -0.095 0.000 1.280 165 F HN 0.612 nan 8.300 nan 0.000 0.474 166 H N 6.222 125.199 119.070 -0.156 0.000 2.679 166 H HA 0.502 5.065 4.556 0.011 0.000 0.360 166 H C -1.857 173.372 175.328 -0.165 0.000 1.105 166 H CA -0.660 55.225 56.048 -0.271 0.000 1.196 166 H CB 2.958 32.663 29.762 -0.096 0.000 1.636 166 H HN 0.720 nan 8.280 nan 0.000 0.531 167 F N 2.464 122.233 119.950 -0.301 0.000 2.628 167 F HA 0.386 4.918 4.527 0.008 0.000 0.309 167 F C -1.897 173.842 175.800 -0.102 0.000 1.108 167 F CA -0.669 57.246 58.000 -0.141 0.000 0.971 167 F CB 1.693 40.592 39.000 -0.168 0.000 1.279 167 F HN 0.335 nan 8.300 nan 0.000 0.441 168 L N 6.310 127.231 121.223 -0.504 0.000 2.372 168 L HA 0.469 4.816 4.340 0.012 0.000 0.274 168 L C -1.143 175.550 176.870 -0.295 0.000 0.988 168 L CA -0.634 54.045 54.840 -0.268 0.000 0.833 168 L CB 1.579 43.459 42.059 -0.297 0.000 1.236 168 L HN 0.713 nan 8.230 nan 0.000 0.410 169 K N 3.900 124.342 120.400 0.070 0.000 2.118 169 K HA 0.597 4.924 4.320 0.012 0.000 0.254 169 K C -1.282 175.331 176.600 0.021 0.000 0.961 169 K CA -0.443 55.910 56.287 0.111 0.000 0.876 169 K CB 1.905 34.555 32.500 0.249 0.000 1.077 169 K HN 0.616 nan 8.250 nan 0.000 0.440 170 c N 5.187 123.793 118.600 0.010 0.000 3.029 170 c HA 0.513 5.090 4.570 0.012 0.000 0.396 170 c C -1.461 172.644 174.090 0.025 0.000 1.072 170 c CA -0.589 55.739 56.329 -0.001 0.000 1.269 170 c CB -1.381 41.094 42.510 -0.060 0.000 1.684 170 c HN 0.942 nan 8.230 nan 0.000 0.510 171 c N 5.484 124.108 118.600 0.040 0.000 2.985 171 c HA 0.736 5.313 4.570 0.012 0.000 0.314 171 c C 0.599 174.713 174.090 0.040 0.000 1.215 171 c CA -0.282 56.071 56.329 0.040 0.000 1.414 171 c CB 1.601 44.135 42.510 0.040 0.000 1.842 171 c HN 0.897 nan 8.230 nan 0.000 0.477 172 N N 0.468 119.188 118.700 0.033 0.000 2.280 172 N HA 0.069 4.817 4.740 0.012 0.000 0.192 172 N C 0.361 175.883 175.510 0.020 0.000 1.109 172 N CA 0.528 53.592 53.050 0.024 0.000 0.855 172 N CB -0.131 38.362 38.487 0.011 0.000 0.974 172 N HN 0.932 nan 8.380 nan 0.000 0.482 173 T N -0.242 114.326 114.554 0.023 0.000 2.902 173 T HA 0.239 4.596 4.350 0.012 0.000 0.280 173 T C -0.191 174.523 174.700 0.024 0.000 0.992 173 T CA -0.398 61.714 62.100 0.021 0.000 1.015 173 T CB 0.553 69.433 68.868 0.020 0.000 1.044 173 T HN 0.121 nan 8.240 nan 0.000 0.520 174 T N 4.144 118.711 114.554 0.022 0.000 2.829 174 T HA 0.152 4.509 4.350 0.012 0.000 0.293 174 T C 0.793 175.507 174.700 0.023 0.000 0.970 174 T CA 0.039 62.153 62.100 0.022 0.000 1.168 174 T CB -0.070 68.809 68.868 0.019 0.000 0.911 174 T HN 0.800 nan 8.240 nan 0.000 0.535 175 K N -0.040 120.376 120.400 0.025 0.000 3.104 175 K HA -0.257 4.070 4.320 0.012 0.000 0.285 175 K C 1.625 178.241 176.600 0.026 0.000 1.136 175 K CA 0.777 57.079 56.287 0.026 0.000 0.842 175 K CB -2.379 30.137 32.500 0.027 0.000 1.217 175 K HN 0.983 nan 8.250 nan 0.000 0.467 176 c N 0.423 119.039 118.600 0.027 0.000 2.421 176 c HA -0.055 4.523 4.570 0.012 0.000 0.296 176 c C 1.740 175.849 174.090 0.030 0.000 1.470 176 c CA 0.604 56.950 56.329 0.029 0.000 1.779 176 c CB -1.048 41.480 42.510 0.030 0.000 1.715 176 c HN 0.582 nan 8.230 nan 0.000 0.564 177 N N 1.836 120.552 118.700 0.026 0.000 2.270 177 N HA -0.010 4.737 4.740 0.012 0.000 0.198 177 N C 0.313 175.828 175.510 0.008 0.000 1.117 177 N CA 0.199 53.261 53.050 0.019 0.000 0.845 177 N CB -0.443 38.051 38.487 0.012 0.000 0.980 177 N HN 0.912 nan 8.380 nan 0.000 0.486 178 E N -0.215 119.998 120.200 0.022 0.000 2.622 178 E HA 0.545 4.902 4.350 0.012 0.000 0.255 178 E C 0.455 177.083 176.600 0.045 0.000 1.313 178 E CA -0.438 55.985 56.400 0.039 0.000 1.011 178 E CB 0.723 30.456 29.700 0.056 0.000 1.173 178 E HN 0.136 nan 8.360 nan 0.000 0.601 179 G N -0.112 108.737 108.800 0.082 0.000 2.498 179 G HA2 -0.063 3.904 3.960 0.012 0.000 0.651 179 G HA3 -0.063 3.904 3.960 0.012 0.000 0.651 179 G C -2.701 172.251 174.900 0.087 0.000 1.284 179 G CA -0.478 44.659 45.100 0.061 0.000 0.950 179 G HN 0.683 nan 8.290 nan 0.000 0.511 180 P HA 0.514 nan 4.420 nan 0.000 0.275 180 P C 0.276 177.573 177.300 -0.006 0.000 1.228 180 P CA -0.369 62.748 63.100 0.029 0.000 0.786 180 P CB 0.662 32.354 31.700 -0.013 0.000 0.927 181 I N -0.143 120.402 120.570 -0.042 0.000 2.533 181 I HA 0.177 4.354 4.170 0.012 0.000 0.284 181 I C 0.485 176.506 176.117 -0.160 0.000 1.109 181 I CA -0.462 60.727 61.300 -0.185 0.000 1.412 181 I CB -0.322 37.397 38.000 -0.468 0.000 1.396 181 I HN 0.153 nan 8.210 nan 0.000 0.543 182 L N 5.466 126.627 121.223 -0.103 0.000 2.529 182 L HA 0.043 4.390 4.340 0.012 0.000 0.287 182 L C 1.101 177.997 176.870 0.044 0.000 1.241 182 L CA 0.508 55.320 54.840 -0.047 0.000 0.857 182 L CB 0.278 42.304 42.059 -0.055 0.000 1.113 182 L HN 0.757 nan 8.230 nan 0.000 0.504 183 E N 2.741 122.943 120.200 0.003 0.000 2.714 183 E HA 0.086 4.443 4.350 0.012 0.000 0.219 183 E C 0.786 177.310 176.600 -0.126 0.000 0.979 183 E CA -0.354 56.051 56.400 0.010 0.000 1.092 183 E CB 0.601 30.305 29.700 0.007 0.000 1.049 183 E HN 0.628 nan 8.360 nan 0.000 0.487 184 L N 1.151 122.229 121.223 -0.242 0.000 3.572 184 L HA -0.360 3.987 4.340 0.012 0.000 0.053 184 L C 0.223 176.847 176.870 -0.410 0.000 4.349 184 L CA 2.867 57.336 54.840 -0.618 0.000 0.629 184 L CB -1.193 40.198 42.059 -1.114 0.000 3.504 184 L HN 0.285 nan 8.230 nan 0.000 0.812 185 E N 0.425 120.444 120.200 -0.302 0.000 3.460 185 E HA 0.114 4.471 4.350 0.012 0.000 0.298 185 E C 0.752 177.264 176.600 -0.146 0.000 1.314 185 E CA 0.889 57.172 56.400 -0.195 0.000 1.393 185 E CB -0.541 29.083 29.700 -0.126 0.000 1.127 185 E HN 0.654 nan 8.360 nan 0.000 0.461 186 N N -0.501 118.099 118.700 -0.166 0.000 2.408 186 N HA 0.024 4.771 4.740 0.012 0.000 0.332 186 N C -1.294 174.134 175.510 -0.138 0.000 0.852 186 N CA -0.016 52.956 53.050 -0.129 0.000 0.870 186 N CB 0.222 38.639 38.487 -0.116 0.000 2.360 186 N HN 0.106 nan 8.380 nan 0.000 1.062 187 L N 2.954 124.064 121.223 -0.189 0.000 2.360 187 L HA 0.599 4.946 4.340 0.012 0.000 0.271 187 L C -1.815 174.965 176.870 -0.150 0.000 1.057 187 L CA -1.795 52.940 54.840 -0.174 0.000 0.803 187 L CB 0.163 42.081 42.059 -0.236 0.000 1.207 187 L HN 0.029 nan 8.230 nan 0.000 0.445 188 P HA 0.043 nan 4.420 nan 0.000 0.269 188 P C -1.118 176.134 177.300 -0.080 0.000 1.215 188 P CA -0.430 62.622 63.100 -0.080 0.000 0.780 188 P CB 0.436 32.103 31.700 -0.055 0.000 0.898 189 Q N 1.652 121.414 119.800 -0.063 0.000 2.314 189 Q HA 0.056 4.404 4.340 0.012 0.000 0.258 189 Q C 0.925 176.907 176.000 -0.030 0.000 0.954 189 Q CA -0.128 55.646 55.803 -0.048 0.000 0.890 189 Q CB 0.267 28.981 28.738 -0.040 0.000 1.210 189 Q HN 0.461 nan 8.270 nan 0.000 0.410 190 N N 1.366 120.056 118.700 -0.016 0.000 2.392 190 N HA 0.079 4.826 4.740 0.012 0.000 0.177 190 N C 0.982 176.490 175.510 -0.003 0.000 1.066 190 N CA 0.697 53.744 53.050 -0.005 0.000 0.895 190 N CB 0.648 39.141 38.487 0.010 0.000 0.988 190 N HN 0.807 nan 8.380 nan 0.000 0.457 191 G N -0.738 108.058 108.800 -0.007 0.000 2.481 191 G HA2 -0.211 3.756 3.960 0.012 0.000 0.200 191 G HA3 -0.211 3.756 3.960 0.012 0.000 0.200 191 G C -0.022 174.872 174.900 -0.010 0.000 1.012 191 G CA -0.497 44.598 45.100 -0.008 0.000 0.676 191 G HN 0.212 nan 8.290 nan 0.000 0.488 192 R N 1.051 121.546 120.500 -0.008 0.000 2.582 192 R HA 0.471 4.818 4.340 0.012 0.000 0.271 192 R C -0.229 176.051 176.300 -0.033 0.000 1.078 192 R CA 0.092 56.183 56.100 -0.015 0.000 1.127 192 R CB 0.522 30.817 30.300 -0.008 0.000 1.038 192 R HN 0.392 nan 8.270 nan 0.000 0.500 193 Q N 1.123 120.891 119.800 -0.053 0.000 2.342 193 Q HA 0.475 4.822 4.340 0.012 0.000 0.267 193 Q C -0.644 175.278 176.000 -0.130 0.000 1.038 193 Q CA -0.502 55.242 55.803 -0.097 0.000 0.832 193 Q CB 2.515 31.183 28.738 -0.117 0.000 1.323 193 Q HN 0.566 nan 8.270 nan 0.000 0.448 194 c N 0.944 119.435 118.600 -0.182 0.000 3.090 194 c HA 0.536 5.113 4.570 0.012 0.000 0.305 194 c C -0.632 173.295 174.090 -0.272 0.000 1.292 194 c CA -0.832 55.394 56.329 -0.171 0.000 1.482 194 c CB 1.173 43.621 42.510 -0.103 0.000 1.897 194 c HN 0.804 nan 8.230 nan 0.000 0.469 195 Y N 0.903 121.169 120.300 -0.057 0.000 2.299 195 Y HA 0.479 5.036 4.550 0.012 0.000 0.335 195 Y C 0.924 176.710 175.900 -0.189 0.000 1.287 195 Y CA 0.547 58.575 58.100 -0.121 0.000 1.424 195 Y CB 0.766 39.148 38.460 -0.130 0.000 1.326 195 Y HN 0.625 nan 8.280 nan 0.000 0.567 196 S N 1.319 116.914 115.700 -0.175 0.000 2.614 196 S HA 0.794 5.272 4.470 0.012 0.000 0.275 196 S C -1.183 173.177 174.600 -0.401 0.000 1.161 196 S CA -0.447 57.597 58.200 -0.259 0.000 0.969 196 S CB -0.065 62.990 63.200 -0.242 0.000 1.059 196 S HN 1.003 nan 8.310 nan 0.000 0.482 197 c N 2.815 121.294 118.600 -0.202 0.000 3.275 197 c HA 0.857 5.434 4.570 0.012 0.000 0.340 197 c C -1.065 172.966 174.090 -0.098 0.000 1.366 197 c CA -1.069 55.155 56.329 -0.174 0.000 1.227 197 c CB 0.510 42.889 42.510 -0.219 0.000 1.512 197 c HN 1.105 nan 8.230 nan 0.000 0.461 198 K N 1.184 121.531 120.400 -0.089 0.000 2.246 198 K HA 0.979 5.306 4.320 0.012 0.000 0.239 198 K C 0.460 176.839 176.600 -0.368 0.000 1.089 198 K CA 0.054 56.224 56.287 -0.194 0.000 0.892 198 K CB 0.483 33.033 32.500 0.084 0.000 1.334 198 K HN 2.670 nan 8.250 nan 0.000 0.507 199 G N 0.178 108.541 108.800 -0.728 0.000 2.693 199 G HA2 -0.216 3.751 3.960 0.012 0.000 0.226 199 G HA3 -0.216 3.751 3.960 0.012 0.000 0.226 199 G C -1.127 173.518 174.900 -0.426 0.000 1.354 199 G CA -0.340 44.478 45.100 -0.470 0.000 0.873 199 G HN 0.786 nan 8.290 nan 0.000 0.562 200 N N 0.223 118.754 118.700 -0.281 0.000 2.424 200 N HA 0.394 5.141 4.740 0.012 0.000 0.257 200 N C 1.783 177.128 175.510 -0.276 0.000 1.250 200 N CA 0.244 53.129 53.050 -0.276 0.000 0.946 200 N CB 1.161 39.455 38.487 -0.321 0.000 1.175 200 N HN 1.200 nan 8.380 nan 0.000 0.477 201 S N -1.144 114.421 115.700 -0.224 0.000 2.419 201 S HA -0.101 4.376 4.470 0.012 0.000 0.233 201 S C 0.624 175.115 174.600 -0.183 0.000 1.016 201 S CA 0.652 58.742 58.200 -0.184 0.000 0.974 201 S CB -0.745 62.373 63.200 -0.137 0.000 0.786 201 S HN 0.741 nan 8.310 nan 0.000 0.492 202 T N 1.040 115.444 114.554 -0.251 0.000 2.792 202 T HA 0.472 4.829 4.350 0.012 0.000 0.280 202 T C -0.385 174.002 174.700 -0.521 0.000 0.990 202 T CA -0.306 61.657 62.100 -0.227 0.000 0.960 202 T CB 0.797 69.595 68.868 -0.115 0.000 0.939 202 T HN 0.674 nan 8.240 nan 0.000 0.439 203 H N 1.015 120.066 119.070 -0.033 0.000 3.098 203 H HA -0.217 4.346 4.556 0.012 0.000 0.279 203 H C 0.634 175.940 175.328 -0.037 0.000 0.770 203 H CA 0.864 56.898 56.048 -0.024 0.000 0.867 203 H CB -1.615 28.142 29.762 -0.009 0.000 1.490 203 H HN 1.764 nan 8.280 nan 0.000 0.299 204 G N 1.642 110.439 108.800 -0.006 0.000 2.906 204 G HA2 -0.211 3.756 3.960 0.012 0.000 0.196 204 G HA3 -0.211 3.756 3.960 0.012 0.000 0.196 204 G C 0.048 174.882 174.900 -0.108 0.000 2.215 204 G CA -0.041 45.020 45.100 -0.065 0.000 1.518 204 G HN 0.926 nan 8.290 nan 0.000 0.495 205 c N 3.489 121.990 118.600 -0.165 0.000 2.842 205 c HA 0.786 5.363 4.570 0.012 0.000 0.311 205 c C 0.871 174.862 174.090 -0.164 0.000 1.312 205 c CA -0.158 56.062 56.329 -0.183 0.000 1.651 205 c CB -1.185 41.195 42.510 -0.218 0.000 1.826 205 c HN 0.863 nan 8.230 nan 0.000 0.491 206 S N -0.093 115.536 115.700 -0.119 0.000 2.664 206 S HA 0.428 4.905 4.470 0.012 0.000 0.304 206 S C 0.951 175.484 174.600 -0.112 0.000 1.099 206 S CA -0.347 57.796 58.200 -0.095 0.000 1.003 206 S CB 1.516 64.697 63.200 -0.032 0.000 1.092 206 S HN 0.332 nan 8.310 nan 0.000 0.525 207 S N 0.964 116.604 115.700 -0.100 0.000 2.387 207 S HA -0.137 4.340 4.470 0.012 0.000 0.230 207 S C 1.490 176.083 174.600 -0.012 0.000 1.035 207 S CA 2.050 60.190 58.200 -0.100 0.000 1.014 207 S CB -0.659 62.565 63.200 0.040 0.000 0.836 207 S HN 0.854 nan 8.310 nan 0.000 0.466 208 E N 0.965 121.182 120.200 0.027 0.000 2.274 208 E HA -0.065 4.292 4.350 0.012 0.000 0.194 208 E C 1.608 178.276 176.600 0.113 0.000 0.996 208 E CA 0.806 57.250 56.400 0.074 0.000 0.840 208 E CB -0.084 29.653 29.700 0.062 0.000 0.772 208 E HN 0.604 nan 8.360 nan 0.000 0.491 209 E N -0.197 120.049 120.200 0.076 0.000 2.476 209 E HA 0.103 4.461 4.350 0.012 0.000 0.199 209 E C -0.274 176.353 176.600 0.044 0.000 1.021 209 E CA 0.221 56.694 56.400 0.122 0.000 0.907 209 E CB 0.754 30.490 29.700 0.060 0.000 0.974 209 E HN -0.018 nan 8.360 nan 0.000 0.489 210 T N 1.752 116.264 114.554 -0.071 0.000 2.779 210 T HA 0.495 4.852 4.350 0.012 0.000 0.280 210 T C -0.643 174.055 174.700 -0.003 0.000 0.987 210 T CA -0.647 61.278 62.100 -0.292 0.000 0.966 210 T CB 0.419 69.082 68.868 -0.342 0.000 0.933 210 T HN 0.030 nan 8.240 nan 0.000 0.442 211 F N 1.021 121.115 119.950 0.240 0.000 2.643 211 F HA 0.770 5.304 4.527 0.012 0.000 0.314 211 F C -1.491 174.346 175.800 0.063 0.000 1.096 211 F CA -1.966 56.166 58.000 0.220 0.000 0.953 211 F CB 0.382 39.444 39.000 0.103 0.000 1.345 211 F HN 0.127 nan 8.300 nan 0.000 0.468 212 L N 2.963 124.256 121.223 0.117 0.000 2.439 212 L HA 0.615 4.962 4.340 0.012 0.000 0.261 212 L C 0.236 177.150 176.870 0.072 0.000 1.153 212 L CA -0.892 53.845 54.840 -0.172 0.000 0.808 212 L CB 0.919 42.780 42.059 -0.330 0.000 1.126 212 L HN 0.821 nan 8.230 nan 0.000 0.460 213 I N -2.296 118.260 120.570 -0.024 0.000 2.994 213 I HA 0.507 4.684 4.170 0.012 0.000 0.306 213 I C -1.022 175.079 176.117 -0.028 0.000 1.195 213 I CA -0.831 60.483 61.300 0.022 0.000 1.001 213 I CB 2.759 40.792 38.000 0.055 0.000 1.244 213 I HN 0.326 nan 8.210 nan 0.000 0.437 214 D N 3.776 124.179 120.400 0.005 0.000 2.317 214 D HA 0.289 4.937 4.640 0.012 0.000 0.234 214 D C -0.341 175.993 176.300 0.055 0.000 1.112 214 D CA -0.103 53.897 54.000 0.000 0.000 0.840 214 D CB 1.673 42.468 40.800 -0.010 0.000 1.078 214 D HN 0.549 nan 8.370 nan 0.000 0.486 215 c N 2.611 121.234 118.600 0.038 0.000 2.727 215 c HA 0.238 4.815 4.570 0.012 0.000 0.401 215 c C 1.159 175.311 174.090 0.105 0.000 1.294 215 c CA -0.394 56.010 56.329 0.126 0.000 2.134 215 c CB -0.062 42.467 42.510 0.031 0.000 2.724 215 c HN 0.520 nan 8.230 nan 0.000 0.677 216 R N 0.345 120.920 120.500 0.125 0.000 2.888 216 R HA 0.633 4.980 4.340 0.012 0.000 0.264 216 R C 0.623 176.890 176.300 -0.055 0.000 1.045 216 R CA 0.125 56.173 56.100 -0.087 0.000 0.962 216 R CB 0.961 31.066 30.300 -0.325 0.000 1.210 216 R HN 1.050 nan 8.270 nan 0.000 0.479 217 G N 1.523 110.273 108.800 -0.084 0.000 2.582 217 G HA2 -0.278 3.689 3.960 0.012 0.000 0.300 217 G HA3 -0.278 3.689 3.960 0.012 0.000 0.300 217 G C -1.479 173.446 174.900 0.041 0.000 1.300 217 G CA 0.186 45.264 45.100 -0.036 0.000 0.959 217 G HN 0.539 nan 8.290 nan 0.000 0.548 218 P HA 0.084 nan 4.420 nan 0.000 0.241 218 P C 0.845 178.230 177.300 0.142 0.000 1.191 218 P CA 0.743 63.917 63.100 0.124 0.000 0.771 218 P CB 0.090 31.896 31.700 0.176 0.000 0.929 219 M N 2.120 121.824 119.600 0.173 0.000 2.618 219 M HA 0.098 4.585 4.480 0.012 0.000 0.322 219 M C 0.522 176.887 176.300 0.108 0.000 1.471 219 M CA 0.191 55.594 55.300 0.172 0.000 1.450 219 M CB -0.401 32.351 32.600 0.252 0.000 1.444 219 M HN -0.105 nan 8.290 nan 0.000 0.471 220 N N 0.934 119.681 118.700 0.079 0.000 2.387 220 N HA 0.074 4.821 4.740 0.012 0.000 0.259 220 N C -1.095 174.440 175.510 0.041 0.000 1.369 220 N CA -0.446 52.633 53.050 0.049 0.000 0.867 220 N CB 0.572 39.087 38.487 0.046 0.000 1.341 220 N HN 0.383 nan 8.380 nan 0.000 0.495 221 Q N 0.119 119.948 119.800 0.048 0.000 2.306 221 Q HA 0.429 4.776 4.340 0.012 0.000 0.265 221 Q C -0.451 175.569 176.000 0.033 0.000 1.022 221 Q CA -0.509 55.321 55.803 0.044 0.000 0.853 221 Q CB 1.875 30.648 28.738 0.058 0.000 1.327 221 Q HN 0.145 nan 8.270 nan 0.000 0.449 222 c N 2.090 120.708 118.600 0.030 0.000 2.536 222 c HA 0.652 5.229 4.570 0.012 0.000 0.396 222 c C 0.417 174.540 174.090 0.056 0.000 1.279 222 c CA -0.471 55.877 56.329 0.031 0.000 2.148 222 c CB -0.408 42.128 42.510 0.044 0.000 2.584 222 c HN 0.748 nan 8.230 nan 0.000 0.579 223 L N 3.388 124.657 121.223 0.076 0.000 2.422 223 L HA 0.853 5.200 4.340 0.012 0.000 0.264 223 L C -1.252 175.655 176.870 0.062 0.000 0.984 223 L CA -0.260 54.632 54.840 0.087 0.000 0.819 223 L CB 1.723 43.876 42.059 0.157 0.000 1.330 223 L HN 0.486 nan 8.230 nan 0.000 0.410 224 V N 3.514 123.437 119.914 0.014 0.000 2.531 224 V HA 0.840 4.967 4.120 0.012 0.000 0.301 224 V C -0.199 175.858 176.094 -0.062 0.000 1.034 224 V CA -0.368 61.913 62.300 -0.031 0.000 0.865 224 V CB 1.440 33.240 31.823 -0.038 0.000 0.995 224 V HN 0.862 nan 8.190 nan 0.000 0.424 225 A N 3.348 126.099 122.820 -0.114 0.000 2.343 225 A HA 0.921 5.248 4.320 0.012 0.000 0.316 225 A C 0.013 177.524 177.584 -0.123 0.000 1.104 225 A CA -0.495 51.464 52.037 -0.130 0.000 0.768 225 A CB 1.412 20.286 19.000 -0.211 0.000 1.213 225 A HN 0.917 nan 8.150 nan 0.000 0.456 226 T N -0.343 114.163 114.554 -0.080 0.000 2.887 226 T HA 0.916 5.273 4.350 0.012 0.000 0.288 226 T C 0.094 174.782 174.700 -0.020 0.000 1.021 226 T CA -0.174 61.893 62.100 -0.055 0.000 1.000 226 T CB 1.943 70.778 68.868 -0.055 0.000 1.034 226 T HN 1.912 nan 8.240 nan 0.000 0.467 227 G N 0.008 108.819 108.800 0.018 0.000 2.428 227 G HA2 0.559 4.526 3.960 0.012 0.000 0.304 227 G HA3 0.559 4.526 3.960 0.012 0.000 0.304 227 G C -1.243 173.702 174.900 0.074 0.000 1.303 227 G CA -0.232 44.890 45.100 0.036 0.000 0.825 227 G HN 1.017 nan 8.290 nan 0.000 0.484 228 T N -1.588 112.998 114.554 0.054 0.000 2.809 228 T HA 0.606 4.963 4.350 0.012 0.000 0.284 228 T C -0.546 174.179 174.700 0.043 0.000 0.992 228 T CA -0.384 61.754 62.100 0.064 0.000 0.957 228 T CB 1.021 69.906 68.868 0.029 0.000 0.942 228 T HN 0.681 nan 8.240 nan 0.000 0.439 229 H N 2.706 121.770 119.070 -0.012 0.000 2.544 229 H HA 0.493 5.056 4.556 0.012 0.000 0.365 229 H C 0.822 176.112 175.328 -0.064 0.000 1.268 229 H CA -0.237 55.759 56.048 -0.087 0.000 1.400 229 H CB 0.867 30.523 29.762 -0.177 0.000 1.538 229 H HN 0.599 nan 8.280 nan 0.000 0.597 230 E N 1.458 121.565 120.200 -0.155 0.000 2.620 230 E HA 0.096 4.453 4.350 0.012 0.000 0.255 230 E C -2.006 174.666 176.600 0.120 0.000 1.346 230 E CA -1.719 54.675 56.400 -0.011 0.000 1.013 230 E CB -0.478 29.164 29.700 -0.096 0.000 1.131 230 E HN 0.562 nan 8.360 nan 0.000 0.608 231 P HA -0.213 nan 4.420 nan 0.000 0.016 231 P C -0.721 176.604 177.300 0.042 0.000 0.572 231 P CA 0.799 63.922 63.100 0.039 0.000 1.031 231 P CB -0.777 30.941 31.700 0.031 0.000 1.899 232 K N -2.552 117.871 120.400 0.039 0.000 3.100 232 K HA -0.239 4.088 4.320 0.012 0.000 0.261 232 K C -0.057 176.568 176.600 0.043 0.000 0.920 232 K CA 1.234 57.542 56.287 0.035 0.000 0.683 232 K CB -2.632 29.881 32.500 0.021 0.000 1.349 232 K HN 0.672 nan 8.250 nan 0.000 0.473 233 N N 0.113 118.852 118.700 0.066 0.000 2.420 233 N HA 0.157 4.904 4.740 0.012 0.000 0.249 233 N C 0.069 175.633 175.510 0.089 0.000 1.033 233 N CA -0.748 52.341 53.050 0.065 0.000 0.944 233 N CB 1.025 39.543 38.487 0.053 0.000 1.113 233 N HN 0.087 nan 8.380 nan 0.000 0.502 234 Q N 1.239 121.076 119.800 0.061 0.000 2.500 234 Q HA 0.115 4.462 4.340 0.012 0.000 0.215 234 Q C 0.234 176.280 176.000 0.078 0.000 1.062 234 Q CA 0.348 56.186 55.803 0.058 0.000 0.996 234 Q CB 0.641 29.393 28.738 0.023 0.000 1.239 234 Q HN 0.962 nan 8.270 nan 0.000 0.578 235 S N -1.824 113.915 115.700 0.066 0.000 1.860 235 S HA -0.256 4.221 4.470 0.012 0.000 0.241 235 S C -0.073 174.566 174.600 0.067 0.000 1.007 235 S CA 1.063 59.288 58.200 0.040 0.000 1.412 235 S CB -1.561 61.641 63.200 0.004 0.000 1.757 235 S HN 0.686 nan 8.310 nan 0.000 0.547 236 Y N 3.298 123.594 120.300 -0.006 0.000 3.064 236 Y HA 0.081 4.638 4.550 0.011 0.000 0.361 236 Y C 0.380 176.251 175.900 -0.048 0.000 1.249 236 Y CA 1.734 59.830 58.100 -0.008 0.000 1.605 236 Y CB 0.162 38.680 38.460 0.096 0.000 1.131 236 Y HN 0.552 nan 8.280 nan 0.000 0.589 237 M N 5.639 125.021 119.600 -0.363 0.000 2.602 237 M HA 0.760 5.247 4.480 0.012 0.000 0.312 237 M C -1.966 174.049 176.300 -0.474 0.000 1.181 237 M CA -0.772 54.338 55.300 -0.317 0.000 0.910 237 M CB 1.599 34.049 32.600 -0.250 0.000 1.723 237 M HN 0.329 nan 8.290 nan 0.000 0.459 238 V N 3.591 123.300 119.914 -0.341 0.000 2.808 238 V HA 0.651 4.778 4.120 0.012 0.000 0.308 238 V C -1.076 174.905 176.094 -0.189 0.000 1.099 238 V CA -0.767 61.326 62.300 -0.346 0.000 0.920 238 V CB 2.426 33.856 31.823 -0.655 0.000 1.014 238 V HN 0.923 nan 8.190 nan 0.000 0.425 239 R N 1.981 122.451 120.500 -0.050 0.000 2.621 239 R HA 0.866 5.213 4.340 0.012 0.000 0.284 239 R C -0.087 176.313 176.300 0.167 0.000 0.998 239 R CA -0.516 55.608 56.100 0.040 0.000 0.895 239 R CB 2.544 32.818 30.300 -0.044 0.000 1.195 239 R HN 1.025 nan 8.270 nan 0.000 0.450 240 G N 0.576 109.484 108.800 0.181 0.000 2.364 240 G HA2 0.259 4.226 3.960 0.012 0.000 0.286 240 G HA3 0.259 4.226 3.960 0.012 0.000 0.286 240 G C -1.496 173.276 174.900 -0.214 0.000 1.241 240 G CA -0.522 44.515 45.100 -0.105 0.000 0.887 240 G HN 0.577 nan 8.290 nan 0.000 0.484 241 c N 0.960 119.212 118.600 -0.580 0.000 2.295 241 c HA 0.927 5.505 4.570 0.012 0.000 0.331 241 c C 0.834 174.788 174.090 -0.226 0.000 1.280 241 c CA 0.492 56.578 56.329 -0.405 0.000 1.746 241 c CB -0.195 41.921 42.510 -0.657 0.000 2.328 241 c HN 1.137 nan 8.230 nan 0.000 0.521 242 A N 2.270 125.112 122.820 0.037 0.000 2.569 242 A HA 0.921 5.248 4.320 0.012 0.000 0.290 242 A C -0.065 177.612 177.584 0.154 0.000 1.136 242 A CA -0.379 51.769 52.037 0.184 0.000 0.710 242 A CB 0.781 19.968 19.000 0.310 0.000 1.303 242 A HN 0.850 nan 8.150 nan 0.000 0.413 243 T N -1.521 113.137 114.554 0.174 0.000 2.882 243 T HA 0.526 4.883 4.350 0.012 0.000 0.287 243 T C 1.318 176.089 174.700 0.118 0.000 1.014 243 T CA 0.213 62.393 62.100 0.134 0.000 1.049 243 T CB 1.265 70.201 68.868 0.114 0.000 1.001 243 T HN 1.673 nan 8.240 nan 0.000 0.525 244 A N 2.128 125.007 122.820 0.097 0.000 1.908 244 A HA -0.083 4.244 4.320 0.012 0.000 0.218 244 A C 2.568 180.221 177.584 0.115 0.000 1.181 244 A CA 2.173 54.264 52.037 0.091 0.000 0.627 244 A CB -1.610 17.435 19.000 0.075 0.000 0.818 244 A HN 0.974 nan 8.150 nan 0.000 0.445 245 S N -0.061 115.709 115.700 0.116 0.000 2.389 245 S HA -0.274 4.204 4.470 0.012 0.000 0.231 245 S C 1.924 176.674 174.600 0.250 0.000 1.052 245 S CA 1.873 60.165 58.200 0.154 0.000 1.053 245 S CB -0.444 62.786 63.200 0.051 0.000 0.886 245 S HN 0.514 nan 8.310 nan 0.000 0.456 246 M N 0.886 120.602 119.600 0.193 0.000 2.175 246 M HA -0.017 4.470 4.480 0.012 0.000 0.264 246 M C 1.957 178.359 176.300 0.171 0.000 1.063 246 M CA 0.889 56.324 55.300 0.225 0.000 1.119 246 M CB -1.425 31.298 32.600 0.205 0.000 1.377 246 M HN 0.389 nan 8.290 nan 0.000 0.415 247 c N 0.662 119.339 118.600 0.129 0.000 2.511 247 c HA 0.024 4.601 4.570 0.012 0.000 0.277 247 c C 0.811 174.921 174.090 0.034 0.000 1.451 247 c CA -0.052 56.318 56.329 0.069 0.000 1.735 247 c CB -1.802 40.743 42.510 0.059 0.000 1.704 247 c HN 0.451 nan 8.230 nan 0.000 0.571 248 Q N -0.351 119.505 119.800 0.093 0.000 2.325 248 Q HA 0.527 4.875 4.340 0.012 0.000 0.270 248 Q C -0.712 175.333 176.000 0.076 0.000 1.020 248 Q CA -0.221 55.590 55.803 0.015 0.000 0.785 248 Q CB 1.311 30.142 28.738 0.155 0.000 1.259 248 Q HN 0.675 nan 8.270 nan 0.000 0.452 249 H N -0.215 118.730 119.070 -0.209 0.000 4.650 249 H HA -0.152 4.410 4.556 0.011 0.000 0.249 249 H C -0.795 174.318 175.328 -0.359 0.000 0.618 249 H CA 0.171 56.004 56.048 -0.357 0.000 0.945 249 H CB -0.673 28.713 29.762 -0.627 0.000 1.047 249 H HN 0.774 nan 8.280 nan 0.000 0.313 250 A N 1.143 123.870 122.820 -0.156 0.000 2.990 250 A HA 0.226 4.553 4.320 0.012 0.000 0.282 250 A C 0.548 178.092 177.584 -0.067 0.000 1.688 250 A CA 0.097 52.079 52.037 -0.093 0.000 1.391 250 A CB -0.802 18.165 19.000 -0.056 0.000 1.112 250 A HN 0.722 nan 8.150 nan 0.000 0.588 251 H N 0.712 119.805 119.070 0.040 0.000 2.547 251 H HA 0.061 4.624 4.556 0.011 0.000 0.272 251 H C 1.561 176.889 175.328 0.000 0.000 0.971 251 H CA 0.346 56.397 56.048 0.006 0.000 1.245 251 H CB 0.402 30.164 29.762 -0.000 0.000 1.440 251 H HN 0.567 nan 8.280 nan 0.000 0.540 252 L N 0.631 121.925 121.223 0.119 0.000 2.291 252 L HA 0.042 4.389 4.340 0.012 0.000 0.214 252 L C 2.371 179.313 176.870 0.120 0.000 1.120 252 L CA 1.038 55.941 54.840 0.104 0.000 0.799 252 L CB -0.713 41.353 42.059 0.012 0.000 0.925 252 L HN 0.290 nan 8.230 nan 0.000 0.446 253 G N -0.692 108.141 108.800 0.056 0.000 2.586 253 G HA2 -0.331 3.636 3.960 0.012 0.000 0.218 253 G HA3 -0.331 3.636 3.960 0.012 0.000 0.218 253 G C 1.342 176.258 174.900 0.027 0.000 1.216 253 G CA 1.076 46.189 45.100 0.021 0.000 0.786 253 G HN 0.375 nan 8.290 nan 0.000 0.583 254 D N 0.942 121.363 120.400 0.035 0.000 2.117 254 D HA -0.024 4.623 4.640 0.012 0.000 0.198 254 D C 2.888 179.159 176.300 -0.048 0.000 0.982 254 D CA 1.079 55.085 54.000 0.011 0.000 0.828 254 D CB -0.481 40.331 40.800 0.021 0.000 0.967 254 D HN 0.286 nan 8.370 nan 0.000 0.464 255 A N 1.129 123.878 122.820 -0.118 0.000 1.863 255 A HA -0.230 4.097 4.320 0.012 0.000 0.218 255 A C 1.597 178.883 177.584 -0.496 0.000 1.233 255 A CA 1.524 53.292 52.037 -0.449 0.000 0.655 255 A CB -1.186 17.430 19.000 -0.640 0.000 0.839 255 A HN 0.245 nan 8.150 nan 0.000 0.454 256 F N -0.032 119.877 119.950 -0.068 0.000 2.713 256 F HA 0.338 4.872 4.527 0.011 0.000 0.294 256 F C 1.365 177.041 175.800 -0.206 0.000 1.152 256 F CA 0.509 58.507 58.000 -0.003 0.000 1.385 256 F CB -0.138 38.886 39.000 0.039 0.000 0.981 256 F HN 0.227 nan 8.300 nan 0.000 0.514 257 S N 0.983 116.609 115.700 -0.123 0.000 3.559 257 S HA -0.257 4.221 4.470 0.012 0.000 0.369 257 S C -0.026 174.318 174.600 -0.427 0.000 0.987 257 S CA 0.374 58.400 58.200 -0.289 0.000 1.187 257 S CB -1.123 61.826 63.200 -0.418 0.000 0.914 257 S HN 0.442 nan 8.310 nan 0.000 0.480 258 M N 1.744 121.215 119.600 -0.215 0.000 2.535 258 M HA 0.543 5.031 4.480 0.012 0.000 0.314 258 M C -0.018 176.149 176.300 -0.222 0.000 1.153 258 M CA -0.820 54.374 55.300 -0.176 0.000 0.924 258 M CB 1.615 34.196 32.600 -0.032 0.000 1.710 258 M HN 0.270 nan 8.290 nan 0.000 0.451 259 N N -0.431 118.143 118.700 -0.211 0.000 2.592 259 N HA 0.376 5.123 4.740 0.012 0.000 0.292 259 N C -1.111 174.343 175.510 -0.093 0.000 1.260 259 N CA -0.637 52.234 53.050 -0.298 0.000 0.910 259 N CB 0.339 38.736 38.487 -0.150 0.000 1.257 259 N HN 0.647 nan 8.380 nan 0.000 0.569 260 H N -0.565 118.407 119.070 -0.164 0.000 2.252 260 H HA -0.147 4.416 4.556 0.012 0.000 0.314 260 H C -0.359 174.928 175.328 -0.068 0.000 0.918 260 H CA 0.560 56.558 56.048 -0.084 0.000 1.042 260 H CB -1.401 28.323 29.762 -0.062 0.000 1.604 260 H HN 0.336 nan 8.280 nan 0.000 0.331 261 I N -1.889 118.675 120.570 -0.010 0.000 2.474 261 I HA 0.569 4.746 4.170 0.012 0.000 0.294 261 I C -0.250 175.850 176.117 -0.029 0.000 1.005 261 I CA -1.030 60.258 61.300 -0.020 0.000 1.113 261 I CB 2.317 40.290 38.000 -0.044 0.000 1.289 261 I HN -0.074 nan 8.210 nan 0.000 0.436 262 D N 4.702 125.085 120.400 -0.027 0.000 2.192 262 D HA 0.602 5.249 4.640 0.012 0.000 0.246 262 D C -0.927 175.347 176.300 -0.044 0.000 1.042 262 D CA -0.136 53.843 54.000 -0.035 0.000 0.847 262 D CB 2.490 43.274 40.800 -0.028 0.000 1.186 262 D HN 0.394 nan 8.370 nan 0.000 0.461 263 V N 2.801 122.688 119.914 -0.045 0.000 2.398 263 V HA 0.298 4.425 4.120 0.012 0.000 0.282 263 V C -0.205 175.871 176.094 -0.029 0.000 1.014 263 V CA -0.719 61.556 62.300 -0.041 0.000 0.838 263 V CB 1.346 33.147 31.823 -0.037 0.000 1.018 263 V HN 0.557 nan 8.190 nan 0.000 0.432 264 S N 2.758 118.443 115.700 -0.024 0.000 2.617 264 S HA 0.680 5.157 4.470 0.012 0.000 0.269 264 S C -0.192 174.409 174.600 0.002 0.000 1.292 264 S CA -0.470 57.722 58.200 -0.013 0.000 1.010 264 S CB 1.599 64.790 63.200 -0.014 0.000 0.944 264 S HN 0.766 nan 8.310 nan 0.000 0.536 265 c N 0.771 119.377 118.600 0.011 0.000 3.239 265 c HA 0.844 5.421 4.570 0.012 0.000 0.317 265 c C -0.514 173.591 174.090 0.026 0.000 1.310 265 c CA -0.850 55.495 56.329 0.027 0.000 1.371 265 c CB 0.706 43.238 42.510 0.036 0.000 1.714 265 c HN 1.240 nan 8.230 nan 0.000 0.473 266 c N -0.263 118.357 118.600 0.034 0.000 3.306 266 c HA 0.739 5.316 4.570 0.012 0.000 0.335 266 c C 0.754 174.864 174.090 0.033 0.000 1.382 266 c CA -0.298 56.049 56.329 0.031 0.000 1.254 266 c CB 0.755 43.283 42.510 0.031 0.000 1.555 266 c HN 0.803 nan 8.230 nan 0.000 0.463 267 T N -0.341 114.230 114.554 0.029 0.000 2.904 267 T HA 0.103 4.460 4.350 0.012 0.000 0.243 267 T C 0.742 175.457 174.700 0.025 0.000 1.024 267 T CA 0.869 62.985 62.100 0.027 0.000 1.158 267 T CB -0.263 68.619 68.868 0.023 0.000 0.867 267 T HN 0.724 nan 8.240 nan 0.000 0.429 268 K N 2.365 122.780 120.400 0.026 0.000 2.448 268 K HA 0.142 4.469 4.320 0.012 0.000 0.278 268 K C -0.135 176.483 176.600 0.029 0.000 1.009 268 K CA -0.062 56.239 56.287 0.024 0.000 0.995 268 K CB 0.351 32.866 32.500 0.025 0.000 0.917 268 K HN 0.102 nan 8.250 nan 0.000 0.481 269 S N 1.574 117.285 115.700 0.018 0.000 2.558 269 S HA 0.111 4.588 4.470 0.012 0.000 0.291 269 S C 1.121 175.743 174.600 0.036 0.000 1.306 269 S CA 1.001 59.206 58.200 0.008 0.000 1.056 269 S CB 0.506 63.699 63.200 -0.011 0.000 0.836 269 S HN 0.907 nan 8.310 nan 0.000 0.504 270 G N 1.215 110.037 108.800 0.037 0.000 2.212 270 G HA2 -0.359 3.609 3.960 0.012 0.000 0.266 270 G HA3 -0.359 3.609 3.960 0.012 0.000 0.266 270 G C 1.016 176.106 174.900 0.316 0.000 0.978 270 G CA 0.447 45.658 45.100 0.184 0.000 0.632 270 G HN 1.415 nan 8.290 nan 0.000 0.537 271 c N -0.337 118.361 118.600 0.163 0.000 2.503 271 c HA 0.371 4.949 4.570 0.012 0.000 0.302 271 c C 1.593 175.757 174.090 0.124 0.000 1.475 271 c CA 0.607 57.007 56.329 0.119 0.000 1.625 271 c CB -1.260 41.291 42.510 0.069 0.000 1.564 271 c HN 0.416 nan 8.230 nan 0.000 0.603 272 N N -0.571 118.256 118.700 0.212 0.000 2.171 272 N HA 0.113 4.860 4.740 0.012 0.000 0.212 272 N C -0.043 175.515 175.510 0.080 0.000 1.184 272 N CA -0.162 52.994 53.050 0.176 0.000 0.888 272 N CB -0.345 38.303 38.487 0.268 0.000 1.038 272 N HN 0.847 nan 8.380 nan 0.000 0.517 273 H N 0.370 119.355 119.070 -0.141 0.000 2.551 273 H HA 0.238 4.801 4.556 0.012 0.000 0.358 273 H C -1.388 173.793 175.328 -0.244 0.000 1.151 273 H CA -1.359 54.414 56.048 -0.457 0.000 1.374 273 H CB 1.281 30.680 29.762 -0.605 0.000 1.473 273 H HN -0.028 nan 8.280 nan 0.000 0.574 274 P HA -0.171 nan 4.420 nan 0.000 0.231 274 P C -0.687 176.635 177.300 0.036 0.000 1.154 274 P CA 1.119 64.139 63.100 -0.134 0.000 0.762 274 P CB -0.135 31.440 31.700 -0.207 0.000 0.790 275 D N 0.000 120.520 120.400 0.201 0.000 6.856 275 D HA 0.000 4.647 4.640 0.012 0.000 0.175 275 D CA 0.000 54.054 54.000 0.089 0.000 0.868 275 D CB 0.000 40.806 40.800 0.010 0.000 0.688 275 D HN 0.000 nan 8.370 nan 0.000 0.683