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 2pyg_1_A DATA FIRST_RESID 2 DATA SEQUENCE DYNVKDFGAL GDGVSDDRAS IQAAIDAAYA AGGGTVYLPA GEYRVSAAGE DATA SEQUENCE PGDGCLMLKD GVYLAGAGMG ETVIKLIDGS DQKITGMVRS AYGEETSNFG DATA SEQUENCE MRDLTLDGNR DNTSGKVDGW FNGYIPGGDG ADRDVTIERV EVREMSGYGF DATA SEQUENCE DPHEQTINLT IRDSVAHDNG LDGFVADYLV DSVFENNVAY ANDRHGFNVV DATA SEQUENCE TSTHDFVMTN NVAYGNGSSG LVVQRGLEDL ALPSNILIDG GAYYDNAREG DATA SEQUENCE VLLKMTSDIT LQNADIHGNG SSGVRVYGAQ DVQILDNQIH DNAQAAAVPE DATA SEQUENCE VLLQSFDDTA GASGTYYTTL NTRIEGNTIS GSANSTYGIQ ERNDGTDYSS DATA SEQUENCE LIDNDIAGVQ QPIQLYGPHS TVSG 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 175.817 176.300 -0.805 0.000 2.045 2 D CA 0.000 53.785 54.000 -0.359 0.000 0.868 2 D CB 0.000 40.702 40.800 -0.163 0.000 0.688 3 Y N 0.262 120.649 120.300 0.145 0.000 2.433 3 Y HA 0.451 5.002 4.550 0.002 0.000 0.337 3 Y C -0.042 175.987 175.900 0.214 0.000 1.026 3 Y CA -1.057 57.168 58.100 0.208 0.000 1.037 3 Y CB 1.590 40.133 38.460 0.139 0.000 1.245 3 Y HN 0.182 nan 8.280 nan 0.000 0.443 4 N N 2.213 121.146 118.700 0.388 0.000 2.414 4 N HA 0.145 4.886 4.740 0.002 0.000 0.256 4 N C 1.043 176.773 175.510 0.367 0.000 1.029 4 N CA -0.050 53.208 53.050 0.346 0.000 0.948 4 N CB 1.853 40.528 38.487 0.313 0.000 1.102 4 N HN 0.711 nan 8.380 nan 0.000 0.496 5 V N 3.018 123.065 119.914 0.221 0.000 2.439 5 V HA -0.239 3.882 4.120 0.002 0.000 0.253 5 V C 1.862 178.147 176.094 0.319 0.000 1.074 5 V CA 1.512 63.933 62.300 0.201 0.000 1.076 5 V CB -0.588 31.256 31.823 0.034 0.000 0.664 5 V HN 0.568 nan 8.190 nan 0.000 0.461 6 K N 0.167 120.733 120.400 0.276 0.000 2.283 6 K HA -0.119 4.202 4.320 0.002 0.000 0.202 6 K C 1.680 178.405 176.600 0.207 0.000 1.048 6 K CA 1.399 57.824 56.287 0.229 0.000 0.948 6 K CB -0.286 32.325 32.500 0.185 0.000 0.742 6 K HN 0.528 nan 8.250 nan 0.000 0.458 7 D N -0.314 120.244 120.400 0.264 0.000 2.371 7 D HA -0.069 4.572 4.640 0.002 0.000 0.221 7 D C 0.494 176.746 176.300 -0.079 0.000 0.986 7 D CA 0.878 54.938 54.000 0.100 0.000 0.899 7 D CB 0.147 41.004 40.800 0.096 0.000 0.902 7 D HN 0.149 nan 8.370 nan 0.000 0.530 8 F N -0.712 119.292 119.950 0.090 0.000 2.654 8 F HA 0.332 4.860 4.527 0.001 0.000 0.303 8 F C 1.736 177.572 175.800 0.059 0.000 1.099 8 F CA -0.167 57.875 58.000 0.070 0.000 1.270 8 F CB 0.854 39.894 39.000 0.066 0.000 1.024 8 F HN -0.036 nan 8.300 nan 0.000 0.548 9 G N 0.256 109.165 108.800 0.182 0.000 2.179 9 G HA2 -0.094 3.867 3.960 0.002 0.000 0.220 9 G HA3 -0.094 3.867 3.960 0.002 0.000 0.220 9 G C 0.347 175.326 174.900 0.133 0.000 0.990 9 G CA -0.280 44.895 45.100 0.125 0.000 0.646 9 G HN 0.588 nan 8.290 nan 0.000 0.517 10 A N 0.143 123.073 122.820 0.183 0.000 2.454 10 A HA 0.729 5.050 4.320 0.002 0.000 0.260 10 A C 1.397 179.068 177.584 0.144 0.000 1.106 10 A CA 0.476 52.633 52.037 0.201 0.000 0.780 10 A CB 0.274 19.454 19.000 0.300 0.000 1.044 10 A HN 0.654 nan 8.150 nan 0.000 0.498 11 L N 2.869 124.126 121.223 0.058 0.000 2.221 11 L HA 0.225 4.566 4.340 0.002 0.000 0.202 11 L C 1.793 178.535 176.870 -0.214 0.000 1.074 11 L CA 0.721 55.538 54.840 -0.037 0.000 0.795 11 L CB -0.439 41.598 42.059 -0.037 0.000 0.960 11 L HN 1.072 nan 8.230 nan 0.000 0.458 12 G N 1.989 110.542 108.800 -0.412 0.000 2.295 12 G HA2 -0.282 3.679 3.960 0.002 0.000 0.287 12 G HA3 -0.282 3.679 3.960 0.002 0.000 0.287 12 G C 0.009 174.619 174.900 -0.482 0.000 1.055 12 G CA 0.712 45.221 45.100 -0.986 0.000 0.922 12 G HN 0.643 nan 8.290 nan 0.000 0.503 13 D N -1.518 118.729 120.400 -0.255 0.000 2.388 13 D HA 0.406 5.047 4.640 0.002 0.000 0.221 13 D C 1.713 177.948 176.300 -0.108 0.000 1.133 13 D CA 0.254 54.164 54.000 -0.150 0.000 0.831 13 D CB -0.178 40.566 40.800 -0.093 0.000 0.962 13 D HN 1.388 nan 8.370 nan 0.000 0.502 14 G N -0.601 108.128 108.800 -0.119 0.000 2.168 14 G HA2 -0.298 3.663 3.960 0.002 0.000 0.257 14 G HA3 -0.298 3.663 3.960 0.002 0.000 0.257 14 G C 0.701 175.575 174.900 -0.042 0.000 0.997 14 G CA 0.709 45.769 45.100 -0.066 0.000 0.708 14 G HN 0.443 nan 8.290 nan 0.000 0.520 15 V N -1.187 118.701 119.914 -0.044 0.000 3.474 15 V HA 0.202 4.323 4.120 0.002 0.000 0.195 15 V C 1.554 177.636 176.094 -0.020 0.000 1.431 15 V CA 1.038 63.321 62.300 -0.028 0.000 1.268 15 V CB 0.116 31.923 31.823 -0.026 0.000 1.195 15 V HN 0.334 nan 8.190 nan 0.000 0.542 16 S N 2.057 117.742 115.700 -0.024 0.000 2.572 16 S HA 0.146 4.617 4.470 0.002 0.000 0.279 16 S C -0.181 174.422 174.600 0.004 0.000 1.341 16 S CA 0.195 58.389 58.200 -0.010 0.000 1.043 16 S CB 0.569 63.763 63.200 -0.010 0.000 0.887 16 S HN 0.501 nan 8.310 nan 0.000 0.516 17 D N 1.231 121.638 120.400 0.011 0.000 2.402 17 D HA 0.094 4.735 4.640 0.002 0.000 0.235 17 D C -0.119 176.204 176.300 0.037 0.000 1.226 17 D CA -0.314 53.698 54.000 0.019 0.000 0.918 17 D CB 0.265 41.070 40.800 0.008 0.000 1.043 17 D HN 0.320 nan 8.370 nan 0.000 0.506 18 D N 2.976 123.415 120.400 0.066 0.000 2.328 18 D HA -0.043 4.598 4.640 0.002 0.000 0.226 18 D C 1.746 178.087 176.300 0.067 0.000 1.066 18 D CA -0.009 54.050 54.000 0.098 0.000 0.861 18 D CB 0.267 41.188 40.800 0.203 0.000 0.912 18 D HN 0.518 nan 8.370 nan 0.000 0.521 19 R N 1.465 121.986 120.500 0.035 0.000 2.122 19 R HA -0.242 4.099 4.340 0.002 0.000 0.236 19 R C 2.068 178.369 176.300 0.001 0.000 1.129 19 R CA 2.100 58.204 56.100 0.007 0.000 0.925 19 R CB -0.255 30.040 30.300 -0.009 0.000 0.850 19 R HN 0.065 nan 8.270 nan 0.000 0.431 20 A N 0.214 123.040 122.820 0.011 0.000 1.892 20 A HA -0.218 4.103 4.320 0.002 0.000 0.218 20 A C 2.314 179.918 177.584 0.034 0.000 1.188 20 A CA 2.254 54.300 52.037 0.015 0.000 0.631 20 A CB -0.909 18.105 19.000 0.024 0.000 0.822 20 A HN 0.549 nan 8.150 nan 0.000 0.447 21 S N -0.213 115.525 115.700 0.064 0.000 2.351 21 S HA -0.166 4.305 4.470 0.002 0.000 0.220 21 S C 1.841 176.465 174.600 0.041 0.000 1.035 21 S CA 1.663 59.931 58.200 0.114 0.000 1.031 21 S CB -0.572 62.716 63.200 0.146 0.000 0.928 21 S HN 0.539 nan 8.310 nan 0.000 0.433 22 I N 1.255 121.826 120.570 0.001 0.000 2.208 22 I HA -0.230 3.941 4.170 0.002 0.000 0.245 22 I C 2.759 178.796 176.117 -0.133 0.000 1.097 22 I CA 1.315 62.567 61.300 -0.080 0.000 1.363 22 I CB -0.383 37.572 38.000 -0.075 0.000 1.051 22 I HN 0.270 nan 8.210 nan 0.000 0.413 23 Q N 1.201 120.946 119.800 -0.092 0.000 2.170 23 Q HA -0.143 4.198 4.340 0.002 0.000 0.203 23 Q C 2.135 178.053 176.000 -0.137 0.000 0.976 23 Q CA 2.030 57.768 55.803 -0.108 0.000 0.858 23 Q CB -0.277 28.415 28.738 -0.076 0.000 0.907 23 Q HN 0.507 nan 8.270 nan 0.000 0.433 24 A N 0.100 122.855 122.820 -0.108 0.000 1.902 24 A HA -0.033 4.288 4.320 0.002 0.000 0.217 24 A C 2.272 179.607 177.584 -0.415 0.000 1.181 24 A CA 1.782 53.768 52.037 -0.086 0.000 0.623 24 A CB -1.112 17.981 19.000 0.154 0.000 0.818 24 A HN 0.492 nan 8.150 nan 0.000 0.443 25 A N -0.142 122.194 122.820 -0.807 0.000 1.933 25 A HA -0.060 4.261 4.320 0.002 0.000 0.218 25 A C 2.108 179.290 177.584 -0.671 0.000 1.175 25 A CA 1.473 52.719 52.037 -1.318 0.000 0.628 25 A CB -0.574 17.845 19.000 -0.969 0.000 0.814 25 A HN 0.502 nan 8.150 nan 0.000 0.444 26 I N -0.165 120.179 120.570 -0.377 0.000 2.252 26 I HA -0.219 3.952 4.170 0.002 0.000 0.245 26 I C 1.729 177.731 176.117 -0.192 0.000 1.102 26 I CA 1.415 62.580 61.300 -0.225 0.000 1.385 26 I CB -0.418 37.488 38.000 -0.157 0.000 1.064 26 I HN 0.235 nan 8.210 nan 0.000 0.414 27 D N 1.053 121.344 120.400 -0.182 0.000 2.178 27 D HA -0.122 4.519 4.640 0.002 0.000 0.201 27 D C 2.229 178.484 176.300 -0.074 0.000 0.980 27 D CA 1.415 55.374 54.000 -0.068 0.000 0.842 27 D CB -0.107 40.665 40.800 -0.048 0.000 0.948 27 D HN 0.342 nan 8.370 nan 0.000 0.472 28 A N 1.145 123.812 122.820 -0.255 0.000 1.873 28 A HA -0.022 4.299 4.320 0.002 0.000 0.215 28 A C 2.341 179.636 177.584 -0.481 0.000 1.186 28 A CA 2.133 53.975 52.037 -0.324 0.000 0.616 28 A CB -0.773 17.986 19.000 -0.402 0.000 0.823 28 A HN 0.224 nan 8.150 nan 0.000 0.442 29 A N -1.274 121.115 122.820 -0.719 0.000 1.883 29 A HA -0.157 4.164 4.320 0.002 0.000 0.217 29 A C 2.157 179.734 177.584 -0.011 0.000 1.186 29 A CA 1.856 53.696 52.037 -0.329 0.000 0.624 29 A CB -0.943 18.002 19.000 -0.093 0.000 0.822 29 A HN 0.770 nan 8.150 nan 0.000 0.444 30 Y N 0.777 121.005 120.300 -0.120 0.000 2.097 30 Y HA -0.176 4.375 4.550 0.002 0.000 0.282 30 Y C 2.671 178.554 175.900 -0.028 0.000 1.152 30 Y CA 1.460 59.527 58.100 -0.056 0.000 1.136 30 Y CB -0.830 37.581 38.460 -0.081 0.000 0.975 30 Y HN 0.302 nan 8.280 nan 0.000 0.498 31 A N 0.537 123.264 122.820 -0.155 0.000 1.940 31 A HA -0.086 4.235 4.320 0.002 0.000 0.219 31 A C 2.247 179.752 177.584 -0.131 0.000 1.176 31 A CA 1.736 53.654 52.037 -0.199 0.000 0.631 31 A CB -1.465 17.503 19.000 -0.053 0.000 0.814 31 A HN 0.640 nan 8.150 nan 0.000 0.446 32 A N -1.619 121.178 122.820 -0.038 0.000 2.252 32 A HA 0.400 4.721 4.320 0.002 0.000 0.207 32 A C 1.740 179.338 177.584 0.023 0.000 1.194 32 A CA 1.164 53.232 52.037 0.052 0.000 0.809 32 A CB -1.197 17.932 19.000 0.215 0.000 0.814 32 A HN 1.928 nan 8.150 nan 0.000 0.482 33 G N -2.546 106.213 108.800 -0.069 0.000 2.143 33 G HA2 0.272 4.234 3.960 0.002 0.000 0.249 33 G HA3 0.272 4.234 3.960 0.002 0.000 0.249 33 G C 1.096 176.018 174.900 0.036 0.000 0.981 33 G CA 0.392 45.458 45.100 -0.057 0.000 0.665 33 G HN 2.499 nan 8.290 nan 0.000 0.528 34 G N -2.374 106.481 108.800 0.090 0.000 2.525 34 G HA2 0.645 4.607 3.960 0.002 0.000 0.685 34 G HA3 0.645 4.607 3.960 0.002 0.000 0.685 34 G C 0.455 175.493 174.900 0.229 0.000 1.285 34 G CA 0.933 46.142 45.100 0.181 0.000 0.849 34 G HN 2.538 nan 8.290 nan 0.000 0.653 35 G N -1.264 107.709 108.800 0.288 0.000 2.320 35 G HA2 0.683 4.644 3.960 0.002 0.000 0.297 35 G HA3 0.683 4.644 3.960 0.002 0.000 0.297 35 G C -0.757 174.342 174.900 0.331 0.000 1.344 35 G CA 0.441 45.721 45.100 0.301 0.000 0.851 35 G HN 1.376 nan 8.290 nan 0.000 0.567 36 T N 0.399 115.116 114.554 0.271 0.000 2.799 36 T HA 0.538 4.889 4.350 0.002 0.000 0.286 36 T C -0.026 174.849 174.700 0.292 0.000 0.973 36 T CA -0.265 61.994 62.100 0.265 0.000 1.035 36 T CB 1.567 70.537 68.868 0.170 0.000 0.932 36 T HN 0.595 nan 8.240 nan 0.000 0.469 37 V N 4.806 124.877 119.914 0.261 0.000 2.333 37 V HA 0.290 4.411 4.120 0.002 0.000 0.274 37 V C -0.674 175.539 176.094 0.199 0.000 1.028 37 V CA -0.849 61.577 62.300 0.210 0.000 0.851 37 V CB 0.149 32.022 31.823 0.083 0.000 1.000 37 V HN 0.782 nan 8.190 nan 0.000 0.456 38 Y N 6.349 126.698 120.300 0.081 0.000 2.323 38 Y HA 0.711 5.262 4.550 0.002 0.000 0.331 38 Y C -0.759 175.153 175.900 0.019 0.000 1.092 38 Y CA -1.179 56.952 58.100 0.052 0.000 1.150 38 Y CB 1.519 40.017 38.460 0.064 0.000 1.200 38 Y HN 0.499 nan 8.280 nan 0.000 0.472 39 L N 8.856 129.599 121.223 -0.801 0.000 2.345 39 L HA 0.502 4.843 4.340 0.002 0.000 0.274 39 L C -2.400 173.969 176.870 -0.834 0.000 0.999 39 L CA -1.778 52.635 54.840 -0.712 0.000 0.849 39 L CB 1.405 43.003 42.059 -0.768 0.000 1.220 39 L HN 0.573 nan 8.230 nan 0.000 0.422 40 P HA 0.084 nan 4.420 nan 0.000 0.270 40 P C -0.253 177.084 177.300 0.061 0.000 1.227 40 P CA -0.303 62.694 63.100 -0.171 0.000 0.788 40 P CB 0.541 32.306 31.700 0.107 0.000 0.926 41 A N 1.151 124.026 122.820 0.092 0.000 2.586 41 A HA 0.435 4.757 4.320 0.002 0.000 0.231 41 A C 0.824 178.468 177.584 0.100 0.000 1.055 41 A CA 1.353 53.454 52.037 0.108 0.000 0.756 41 A CB -1.295 17.758 19.000 0.088 0.000 0.988 41 A HN 0.810 nan 8.150 nan 0.000 0.509 42 G N 0.076 108.929 108.800 0.089 0.000 2.351 42 G HA2 0.332 4.293 3.960 0.002 0.000 0.353 42 G HA3 0.332 4.293 3.960 0.002 0.000 0.353 42 G C -0.939 173.952 174.900 -0.014 0.000 1.358 42 G CA -0.205 44.866 45.100 -0.048 0.000 0.995 42 G HN 1.043 nan 8.290 nan 0.000 0.611 43 E N 0.003 120.125 120.200 -0.130 0.000 2.109 43 E HA 0.575 4.926 4.350 0.002 0.000 0.278 43 E C -1.144 175.375 176.600 -0.135 0.000 0.954 43 E CA -0.718 55.663 56.400 -0.031 0.000 0.779 43 E CB 0.619 30.303 29.700 -0.026 0.000 1.093 43 E HN 0.387 nan 8.360 nan 0.000 0.401 44 Y N 3.773 124.064 120.300 -0.016 0.000 2.385 44 Y HA 0.327 4.878 4.550 0.003 0.000 0.341 44 Y C 0.522 176.412 175.900 -0.017 0.000 0.965 44 Y CA -0.940 57.151 58.100 -0.015 0.000 1.180 44 Y CB 0.744 39.193 38.460 -0.019 0.000 1.139 44 Y HN 0.278 nan 8.280 nan 0.000 0.502 45 R N 2.488 123.038 120.500 0.084 0.000 2.490 45 R HA 0.613 4.954 4.340 0.002 0.000 0.278 45 R C -0.497 175.834 176.300 0.051 0.000 1.069 45 R CA -0.492 55.636 56.100 0.047 0.000 1.080 45 R CB 1.324 31.631 30.300 0.012 0.000 1.030 45 R HN 0.591 nan 8.270 nan 0.000 0.491 46 V N -1.829 118.100 119.914 0.024 0.000 3.049 46 V HA 0.688 4.809 4.120 0.002 0.000 0.309 46 V C -0.233 175.854 176.094 -0.011 0.000 1.148 46 V CA -0.971 61.335 62.300 0.009 0.000 0.990 46 V CB 2.150 33.975 31.823 0.002 0.000 1.039 46 V HN 0.879 nan 8.190 nan 0.000 0.430 47 S N 1.861 117.551 115.700 -0.018 0.000 2.689 47 S HA 0.932 5.403 4.470 0.002 0.000 0.306 47 S C 0.269 174.845 174.600 -0.041 0.000 1.104 47 S CA -0.345 57.838 58.200 -0.029 0.000 0.973 47 S CB 1.593 64.778 63.200 -0.025 0.000 1.121 47 S HN 2.293 nan 8.310 nan 0.000 0.523 48 A N 0.344 123.135 122.820 -0.049 0.000 2.511 48 A HA 0.564 4.885 4.320 0.002 0.000 0.242 48 A C 1.355 178.903 177.584 -0.060 0.000 1.069 48 A CA -0.020 51.980 52.037 -0.062 0.000 0.763 48 A CB -0.593 18.367 19.000 -0.068 0.000 1.001 48 A HN 1.533 nan 8.150 nan 0.000 0.498 49 A N 1.860 124.639 122.820 -0.070 0.000 2.066 49 A HA 0.433 4.754 4.320 0.002 0.000 0.218 49 A C 1.442 178.986 177.584 -0.067 0.000 1.157 49 A CA 2.070 54.067 52.037 -0.067 0.000 0.670 49 A CB -0.398 18.555 19.000 -0.078 0.000 0.804 49 A HN 2.197 nan 8.150 nan 0.000 0.453 50 G N -1.430 107.325 108.800 -0.075 0.000 2.307 50 G HA2 0.223 4.184 3.960 0.002 0.000 0.077 50 G HA3 0.223 4.184 3.960 0.002 0.000 0.077 50 G C -1.020 173.829 174.900 -0.085 0.000 0.867 50 G CA -0.251 44.805 45.100 -0.073 0.000 1.246 50 G HN 0.102 nan 8.290 nan 0.000 0.489 51 E N 1.477 121.620 120.200 -0.096 0.000 2.371 51 E HA 0.323 4.674 4.350 0.002 0.000 0.257 51 E C -1.536 174.984 176.600 -0.134 0.000 1.134 51 E CA -1.524 54.809 56.400 -0.112 0.000 0.919 51 E CB 1.118 30.746 29.700 -0.120 0.000 1.025 51 E HN -0.029 nan 8.360 nan 0.000 0.438 52 P HA -0.156 nan 4.420 nan 0.000 0.216 52 P C 1.149 178.316 177.300 -0.223 0.000 1.154 52 P CA 1.898 64.890 63.100 -0.180 0.000 0.865 52 P CB 0.092 31.680 31.700 -0.187 0.000 0.789 53 G N -0.912 107.747 108.800 -0.235 0.000 2.625 53 G HA2 -0.186 3.775 3.960 0.002 0.000 0.214 53 G HA3 -0.186 3.775 3.960 0.002 0.000 0.214 53 G C 0.945 175.733 174.900 -0.187 0.000 1.132 53 G CA 0.551 45.500 45.100 -0.252 0.000 0.782 53 G HN 0.229 nan 8.290 nan 0.000 0.538 54 D N 0.418 120.722 120.400 -0.161 0.000 2.354 54 D HA 0.165 4.806 4.640 0.002 0.000 0.209 54 D C 2.007 178.225 176.300 -0.136 0.000 1.015 54 D CA 0.796 54.716 54.000 -0.134 0.000 0.867 54 D CB 0.347 41.079 40.800 -0.112 0.000 0.933 54 D HN 0.329 nan 8.370 nan 0.000 0.520 55 G N 0.651 109.360 108.800 -0.152 0.000 2.594 55 G HA2 -0.380 3.582 3.960 0.002 0.000 0.297 55 G HA3 -0.380 3.582 3.960 0.002 0.000 0.297 55 G C 1.082 175.915 174.900 -0.111 0.000 1.273 55 G CA 0.495 45.510 45.100 -0.141 0.000 0.974 55 G HN 0.377 nan 8.290 nan 0.000 0.552 56 C N -1.174 118.066 119.300 -0.100 0.000 2.341 56 C HA 0.570 5.031 4.460 0.002 0.000 0.372 56 C C 0.864 175.806 174.990 -0.080 0.000 1.430 56 C CA 0.479 59.450 59.018 -0.078 0.000 2.316 56 C CB -0.847 26.856 27.740 -0.063 0.000 2.416 56 C HN 0.495 nan 8.230 nan 0.000 0.583 57 L N 1.183 122.353 121.223 -0.088 0.000 2.356 57 L HA 0.540 4.881 4.340 0.002 0.000 0.277 57 L C -0.699 176.095 176.870 -0.127 0.000 0.996 57 L CA -0.225 54.559 54.840 -0.093 0.000 0.822 57 L CB 1.563 43.580 42.059 -0.071 0.000 1.256 57 L HN 0.134 nan 8.230 nan 0.000 0.413 58 M N 4.768 124.281 119.600 -0.145 0.000 2.152 58 M HA 0.407 4.888 4.480 0.002 0.000 0.354 58 M C -0.846 175.321 176.300 -0.223 0.000 1.173 58 M CA -0.053 55.133 55.300 -0.191 0.000 1.110 58 M CB 0.313 32.801 32.600 -0.187 0.000 1.366 58 M HN 0.398 nan 8.290 nan 0.000 0.415 59 L N 4.505 125.581 121.223 -0.244 0.000 2.464 59 L HA 0.374 4.715 4.340 0.002 0.000 0.264 59 L C 0.229 176.846 176.870 -0.423 0.000 1.199 59 L CA -0.005 54.682 54.840 -0.254 0.000 0.818 59 L CB 0.568 42.544 42.059 -0.139 0.000 1.102 59 L HN 0.644 nan 8.230 nan 0.000 0.473 60 K N -0.069 120.101 120.400 -0.383 0.000 2.469 60 K HA 0.310 4.631 4.320 0.002 0.000 0.268 60 K C -1.554 174.926 176.600 -0.200 0.000 1.027 60 K CA -1.184 54.835 56.287 -0.445 0.000 0.893 60 K CB 1.025 33.109 32.500 -0.693 0.000 1.460 60 K HN 0.363 nan 8.250 nan 0.000 0.449 61 D N 0.722 121.093 120.400 -0.049 0.000 2.648 61 D HA 0.003 4.645 4.640 0.002 0.000 0.229 61 D C 1.218 177.659 176.300 0.236 0.000 1.119 61 D CA 2.157 56.249 54.000 0.154 0.000 0.850 61 D CB 0.341 41.284 40.800 0.238 0.000 1.169 61 D HN 0.805 nan 8.370 nan 0.000 0.489 62 G N 1.060 110.002 108.800 0.236 0.000 2.196 62 G HA2 -0.279 3.682 3.960 0.002 0.000 0.268 62 G HA3 -0.279 3.682 3.960 0.002 0.000 0.268 62 G C 0.344 175.437 174.900 0.322 0.000 0.975 62 G CA 0.494 45.768 45.100 0.291 0.000 0.648 62 G HN 0.516 nan 8.290 nan 0.000 0.538 63 V N 0.495 120.521 119.914 0.187 0.000 2.427 63 V HA 0.703 4.824 4.120 0.002 0.000 0.286 63 V C -0.224 175.904 176.094 0.056 0.000 1.034 63 V CA -0.792 61.619 62.300 0.186 0.000 0.893 63 V CB 1.218 33.101 31.823 0.100 0.000 0.982 63 V HN 0.222 nan 8.190 nan 0.000 0.452 64 Y N 3.660 124.073 120.300 0.188 0.000 2.462 64 Y HA 0.625 5.176 4.550 0.002 0.000 0.346 64 Y C -0.054 175.937 175.900 0.151 0.000 0.976 64 Y CA -0.876 57.334 58.100 0.184 0.000 1.044 64 Y CB 1.784 40.332 38.460 0.147 0.000 1.230 64 Y HN 0.402 nan 8.280 nan 0.000 0.455 65 L N 2.880 124.264 121.223 0.269 0.000 2.325 65 L HA 0.863 5.205 4.340 0.002 0.000 0.279 65 L C -0.322 176.659 176.870 0.186 0.000 1.054 65 L CA -0.901 54.045 54.840 0.178 0.000 0.804 65 L CB 1.377 43.511 42.059 0.125 0.000 1.200 65 L HN 0.781 nan 8.230 nan 0.000 0.436 66 A N 2.062 124.979 122.820 0.161 0.000 2.408 66 A HA 0.765 5.086 4.320 0.002 0.000 0.295 66 A C -0.275 177.392 177.584 0.138 0.000 1.040 66 A CA -0.246 51.908 52.037 0.194 0.000 0.707 66 A CB 1.578 20.740 19.000 0.271 0.000 1.235 66 A HN 0.764 nan 8.150 nan 0.000 0.418 67 G N -0.207 108.648 108.800 0.091 0.000 2.753 67 G HA2 0.594 4.555 3.960 0.002 0.000 0.285 67 G HA3 0.594 4.555 3.960 0.002 0.000 0.285 67 G C 0.666 175.650 174.900 0.141 0.000 1.344 67 G CA 0.089 45.178 45.100 -0.019 0.000 1.050 67 G HN 1.551 nan 8.290 nan 0.000 0.532 68 A N -1.387 121.491 122.820 0.096 0.000 2.302 68 A HA 0.605 4.926 4.320 0.002 0.000 0.219 68 A C 1.085 178.752 177.584 0.138 0.000 1.243 68 A CA 1.019 53.173 52.037 0.194 0.000 0.856 68 A CB -0.916 18.184 19.000 0.167 0.000 0.893 68 A HN 2.372 nan 8.150 nan 0.000 0.491 69 G N -1.304 107.564 108.800 0.113 0.000 2.465 69 G HA2 0.077 4.038 3.960 0.002 0.000 0.681 69 G HA3 0.077 4.038 3.960 0.002 0.000 0.681 69 G C -0.431 174.521 174.900 0.088 0.000 1.340 69 G CA -0.705 44.453 45.100 0.097 0.000 0.884 69 G HN 0.250 nan 8.290 nan 0.000 0.650 70 M N 1.330 120.983 119.600 0.089 0.000 2.248 70 M HA 0.310 4.791 4.480 0.002 0.000 0.343 70 M C 1.787 178.141 176.300 0.090 0.000 1.243 70 M CA 2.440 57.796 55.300 0.093 0.000 1.025 70 M CB 0.310 32.975 32.600 0.108 0.000 1.759 70 M HN 2.398 nan 8.290 nan 0.000 0.452 71 G N 1.249 110.102 108.800 0.087 0.000 2.328 71 G HA2 -0.268 3.693 3.960 0.002 0.000 0.256 71 G HA3 -0.268 3.693 3.960 0.002 0.000 0.256 71 G C 0.917 175.862 174.900 0.075 0.000 1.014 71 G CA 0.462 45.612 45.100 0.083 0.000 0.620 71 G HN 0.690 nan 8.290 nan 0.000 0.530 72 E N 0.312 120.559 120.200 0.078 0.000 2.060 72 E HA 0.083 4.434 4.350 0.002 0.000 0.189 72 E C 0.962 177.615 176.600 0.089 0.000 0.974 72 E CA 1.272 57.719 56.400 0.078 0.000 0.808 72 E CB -0.212 29.539 29.700 0.084 0.000 0.768 72 E HN 0.443 nan 8.360 nan 0.000 0.453 73 T N 1.869 116.476 114.554 0.088 0.000 2.758 73 T HA 0.458 4.809 4.350 0.002 0.000 0.285 73 T C -0.385 174.375 174.700 0.100 0.000 0.981 73 T CA -0.360 61.804 62.100 0.107 0.000 0.965 73 T CB 1.808 70.690 68.868 0.025 0.000 0.927 73 T HN -0.258 nan 8.240 nan 0.000 0.448 74 V N 5.304 125.309 119.914 0.152 0.000 2.525 74 V HA 0.464 4.585 4.120 0.002 0.000 0.299 74 V C -0.320 175.859 176.094 0.143 0.000 1.034 74 V CA -0.826 61.539 62.300 0.108 0.000 0.863 74 V CB 1.661 33.532 31.823 0.079 0.000 0.999 74 V HN 0.820 nan 8.190 nan 0.000 0.423 75 I N 4.943 125.557 120.570 0.073 0.000 2.312 75 I HA 0.494 4.665 4.170 0.002 0.000 0.290 75 I C -0.033 176.102 176.117 0.030 0.000 1.008 75 I CA -0.243 61.096 61.300 0.065 0.000 1.226 75 I CB 1.193 39.197 38.000 0.006 0.000 1.371 75 I HN 0.544 nan 8.210 nan 0.000 0.468 76 K N 6.379 126.801 120.400 0.037 0.000 2.378 76 K HA 0.453 4.775 4.320 0.002 0.000 0.252 76 K C -1.112 175.486 176.600 -0.003 0.000 0.931 76 K CA -0.906 55.384 56.287 0.005 0.000 0.794 76 K CB 2.028 34.532 32.500 0.007 0.000 1.181 76 K HN 0.364 nan 8.250 nan 0.000 0.425 77 L N 5.945 127.155 121.223 -0.022 0.000 2.490 77 L HA 0.198 4.539 4.340 0.002 0.000 0.274 77 L C -0.050 176.807 176.870 -0.022 0.000 1.201 77 L CA 0.174 54.997 54.840 -0.027 0.000 0.869 77 L CB 0.189 42.222 42.059 -0.042 0.000 1.123 77 L HN 0.603 nan 8.230 nan 0.000 0.484 78 I N 0.902 121.460 120.570 -0.020 0.000 2.813 78 I HA 0.155 4.326 4.170 0.002 0.000 0.287 78 I C -0.040 176.064 176.117 -0.022 0.000 1.196 78 I CA -0.523 60.767 61.300 -0.018 0.000 1.421 78 I CB 0.081 38.071 38.000 -0.017 0.000 1.365 78 I HN 0.479 nan 8.210 nan 0.000 0.591 79 D N 4.262 124.650 120.400 -0.020 0.000 2.423 79 D HA 0.241 4.882 4.640 0.002 0.000 0.238 79 D C 1.219 177.506 176.300 -0.023 0.000 1.142 79 D CA 1.256 55.243 54.000 -0.021 0.000 0.884 79 D CB 1.167 41.956 40.800 -0.018 0.000 1.199 79 D HN 1.041 nan 8.370 nan 0.000 0.438 80 G N 1.245 110.030 108.800 -0.025 0.000 2.225 80 G HA2 -0.298 3.663 3.960 0.002 0.000 0.254 80 G HA3 -0.298 3.663 3.960 0.002 0.000 0.254 80 G C 0.641 175.523 174.900 -0.030 0.000 0.988 80 G CA 0.458 45.542 45.100 -0.026 0.000 0.625 80 G HN 0.693 nan 8.290 nan 0.000 0.527 81 S N 1.819 117.499 115.700 -0.033 0.000 2.563 81 S HA 0.391 4.862 4.470 0.002 0.000 0.294 81 S C 0.478 175.053 174.600 -0.042 0.000 1.279 81 S CA 0.989 59.166 58.200 -0.038 0.000 1.069 81 S CB 0.394 63.568 63.200 -0.042 0.000 0.828 81 S HN 0.824 nan 8.310 nan 0.000 0.497 82 D N 3.338 123.712 120.400 -0.044 0.000 2.997 82 D HA 0.172 4.814 4.640 0.002 0.000 0.362 82 D C -0.427 175.842 176.300 -0.051 0.000 1.298 82 D CA -0.498 53.474 54.000 -0.046 0.000 0.756 82 D CB -0.206 40.571 40.800 -0.039 0.000 1.216 82 D HN 0.728 nan 8.370 nan 0.000 0.496 83 Q N -0.913 118.852 119.800 -0.058 0.000 2.462 83 Q HA 0.375 4.716 4.340 0.002 0.000 0.285 83 Q C -1.152 174.802 176.000 -0.077 0.000 1.035 83 Q CA -1.170 54.593 55.803 -0.066 0.000 0.799 83 Q CB 2.094 30.793 28.738 -0.066 0.000 1.452 83 Q HN -0.034 nan 8.270 nan 0.000 0.404 84 K N 1.882 122.230 120.400 -0.087 0.000 2.416 84 K HA 0.267 4.588 4.320 0.002 0.000 0.283 84 K C -1.040 175.490 176.600 -0.117 0.000 1.037 84 K CA -0.002 56.224 56.287 -0.102 0.000 0.995 84 K CB 0.325 32.759 32.500 -0.109 0.000 0.938 84 K HN 0.605 nan 8.250 nan 0.000 0.475 85 I N 4.697 125.195 120.570 -0.121 0.000 2.466 85 I HA 0.087 4.258 4.170 0.002 0.000 0.279 85 I C -0.345 175.676 176.117 -0.161 0.000 1.033 85 I CA -0.703 60.517 61.300 -0.133 0.000 1.123 85 I CB 1.875 39.811 38.000 -0.106 0.000 1.237 85 I HN 0.552 nan 8.210 nan 0.000 0.460 86 T N 4.511 118.926 114.554 -0.233 0.000 4.104 86 T HA 0.405 4.756 4.350 0.002 0.000 0.285 86 T C 0.633 175.154 174.700 -0.299 0.000 1.346 86 T CA -0.312 61.581 62.100 -0.345 0.000 1.158 86 T CB -0.207 68.305 68.868 -0.592 0.000 1.290 86 T HN 1.007 nan 8.240 nan 0.000 0.975 87 G N 2.554 111.270 108.800 -0.141 0.000 3.035 87 G HA2 -0.163 3.798 3.960 0.002 0.000 0.674 87 G HA3 -0.163 3.798 3.960 0.002 0.000 0.674 87 G C 0.565 175.404 174.900 -0.102 0.000 1.159 87 G CA -0.708 44.345 45.100 -0.078 0.000 1.098 87 G HN 0.526 nan 8.290 nan 0.000 0.473 88 M N -0.097 119.459 119.600 -0.072 0.000 2.202 88 M HA -0.037 4.445 4.480 0.002 0.000 0.262 88 M C 0.922 177.182 176.300 -0.066 0.000 1.063 88 M CA 1.576 56.835 55.300 -0.068 0.000 1.097 88 M CB 0.037 32.604 32.600 -0.055 0.000 1.382 88 M HN 0.317 nan 8.290 nan 0.000 0.413 89 V N 1.070 120.946 119.914 -0.062 0.000 2.531 89 V HA 0.493 4.614 4.120 0.002 0.000 0.301 89 V C -0.342 175.558 176.094 -0.324 0.000 1.034 89 V CA -0.834 61.415 62.300 -0.084 0.000 0.865 89 V CB 1.792 33.684 31.823 0.114 0.000 0.995 89 V HN 0.433 nan 8.190 nan 0.000 0.424 90 R N 2.572 122.849 120.500 -0.371 0.000 2.762 90 R HA 0.827 5.168 4.340 0.002 0.000 0.271 90 R C -0.915 175.148 176.300 -0.395 0.000 1.038 90 R CA -0.709 55.097 56.100 -0.491 0.000 0.906 90 R CB 1.711 31.872 30.300 -0.232 0.000 1.259 90 R HN 0.621 nan 8.270 nan 0.000 0.457 91 S N -0.014 115.490 115.700 -0.327 0.000 2.607 91 S HA 0.788 5.259 4.470 0.002 0.000 0.303 91 S C -0.092 174.407 174.600 -0.168 0.000 1.086 91 S CA -0.600 57.392 58.200 -0.347 0.000 0.995 91 S CB 1.846 64.796 63.200 -0.418 0.000 1.084 91 S HN 0.879 nan 8.310 nan 0.000 0.507 92 A N 1.594 124.307 122.820 -0.179 0.000 2.450 92 A HA 0.393 4.714 4.320 0.002 0.000 0.255 92 A C -0.225 177.358 177.584 -0.002 0.000 1.096 92 A CA -0.392 51.595 52.037 -0.084 0.000 0.778 92 A CB -0.591 18.340 19.000 -0.115 0.000 1.031 92 A HN 0.954 nan 8.150 nan 0.000 0.494 93 Y N 2.260 122.515 120.300 -0.075 0.000 2.578 93 Y HA 0.316 4.867 4.550 0.002 0.000 0.339 93 Y C 1.402 177.220 175.900 -0.137 0.000 1.231 93 Y CA 1.125 59.178 58.100 -0.079 0.000 1.461 93 Y CB 0.446 38.846 38.460 -0.099 0.000 1.323 93 Y HN 1.513 nan 8.280 nan 0.000 0.590 94 G N 3.159 111.290 108.800 -1.115 0.000 2.166 94 G HA2 -0.302 3.659 3.960 0.002 0.000 0.260 94 G HA3 -0.302 3.659 3.960 0.002 0.000 0.260 94 G C -0.186 174.557 174.900 -0.262 0.000 0.986 94 G CA 0.498 45.018 45.100 -0.967 0.000 0.683 94 G HN 0.683 nan 8.290 nan 0.000 0.527 95 E N -0.092 120.097 120.200 -0.019 0.000 2.234 95 E HA 0.372 4.723 4.350 0.002 0.000 0.266 95 E C -0.569 176.161 176.600 0.217 0.000 0.877 95 E CA -0.644 55.837 56.400 0.134 0.000 0.758 95 E CB 1.363 31.060 29.700 -0.006 0.000 1.170 95 E HN 0.389 nan 8.360 nan 0.000 0.415 96 E N 2.223 122.488 120.200 0.108 0.000 1.932 96 E HA 0.116 4.467 4.350 0.002 0.000 0.275 96 E C -0.752 175.851 176.600 0.005 0.000 1.159 96 E CA -0.031 56.355 56.400 -0.024 0.000 0.905 96 E CB 0.593 30.169 29.700 -0.207 0.000 1.059 96 E HN 0.291 nan 8.360 nan 0.000 0.400 97 T N 1.698 116.263 114.554 0.019 0.000 2.889 97 T HA 0.324 4.675 4.350 0.002 0.000 0.291 97 T C 0.067 174.898 174.700 0.218 0.000 0.995 97 T CA -0.479 61.603 62.100 -0.030 0.000 1.092 97 T CB 1.227 69.867 68.868 -0.381 0.000 0.954 97 T HN 0.141 nan 8.240 nan 0.000 0.506 98 S N 2.054 117.899 115.700 0.242 0.000 2.570 98 S HA 0.567 5.038 4.470 0.002 0.000 0.286 98 S C -0.104 174.738 174.600 0.402 0.000 1.099 98 S CA -0.957 57.437 58.200 0.323 0.000 0.913 98 S CB 1.303 64.603 63.200 0.166 0.000 1.085 98 S HN 0.854 nan 8.310 nan 0.000 0.480 99 N N 0.984 119.865 118.700 0.303 0.000 2.608 99 N HA -0.182 4.559 4.740 0.002 0.000 0.273 99 N C -0.888 174.760 175.510 0.230 0.000 1.133 99 N CA 1.010 54.227 53.050 0.279 0.000 0.726 99 N CB -1.491 37.160 38.487 0.274 0.000 0.890 99 N HN 0.626 nan 8.380 nan 0.000 0.548 100 F N -1.430 118.358 119.950 -0.269 0.000 2.779 100 F HA 0.943 5.470 4.527 0.002 0.000 0.316 100 F C 0.611 175.987 175.800 -0.706 0.000 1.164 100 F CA -0.066 57.424 58.000 -0.849 0.000 0.924 100 F CB 0.956 39.768 39.000 -0.313 0.000 1.348 100 F HN 0.318 nan 8.300 nan 0.000 0.467 101 G N 0.264 108.769 108.800 -0.491 0.000 2.344 101 G HA2 0.553 4.514 3.960 0.002 0.000 0.282 101 G HA3 0.553 4.514 3.960 0.002 0.000 0.282 101 G C -1.971 173.026 174.900 0.163 0.000 1.281 101 G CA -0.475 44.579 45.100 -0.078 0.000 0.877 101 G HN 1.564 nan 8.290 nan 0.000 0.494 102 M N -1.033 118.652 119.600 0.142 0.000 2.603 102 M HA 0.887 5.369 4.480 0.002 0.000 0.275 102 M C -1.097 175.276 176.300 0.122 0.000 1.226 102 M CA -1.056 54.351 55.300 0.178 0.000 0.870 102 M CB 2.632 35.345 32.600 0.189 0.000 1.716 102 M HN 1.230 nan 8.290 nan 0.000 0.482 103 R N -0.598 119.980 120.500 0.130 0.000 2.716 103 R HA 0.464 4.805 4.340 0.002 0.000 0.271 103 R C -1.603 174.757 176.300 0.101 0.000 1.028 103 R CA -0.653 55.507 56.100 0.100 0.000 0.883 103 R CB 0.887 31.244 30.300 0.094 0.000 1.250 103 R HN 0.837 nan 8.270 nan 0.000 0.465 104 D N 0.993 121.448 120.400 0.091 0.000 2.735 104 D HA -0.165 4.476 4.640 0.002 0.000 0.235 104 D C -0.466 175.885 176.300 0.086 0.000 1.175 104 D CA 1.922 55.978 54.000 0.093 0.000 0.683 104 D CB -1.020 39.844 40.800 0.106 0.000 1.008 104 D HN 0.454 nan 8.370 nan 0.000 0.416 105 L N -4.120 117.150 121.223 0.078 0.000 2.933 105 L HA 0.767 5.108 4.340 0.002 0.000 0.271 105 L C -0.637 176.268 176.870 0.059 0.000 1.071 105 L CA -0.716 54.159 54.840 0.058 0.000 0.938 105 L CB 1.583 43.660 42.059 0.028 0.000 1.534 105 L HN -0.200 nan 8.230 nan 0.000 0.396 106 T N 1.387 115.966 114.554 0.041 0.000 2.886 106 T HA 0.750 5.101 4.350 0.002 0.000 0.292 106 T C -0.872 173.821 174.700 -0.012 0.000 1.012 106 T CA -0.335 61.778 62.100 0.021 0.000 0.982 106 T CB 1.394 70.285 68.868 0.039 0.000 1.018 106 T HN 0.604 nan 8.240 nan 0.000 0.451 107 L N 2.974 124.158 121.223 -0.066 0.000 2.287 107 L HA 0.533 4.874 4.340 0.002 0.000 0.287 107 L C -0.247 176.554 176.870 -0.115 0.000 1.022 107 L CA -0.794 53.995 54.840 -0.086 0.000 0.814 107 L CB 1.228 43.213 42.059 -0.123 0.000 1.217 107 L HN 0.558 nan 8.230 nan 0.000 0.420 108 D N 2.299 122.652 120.400 -0.079 0.000 2.425 108 D HA 0.229 4.870 4.640 0.002 0.000 0.240 108 D C 0.808 177.060 176.300 -0.081 0.000 1.080 108 D CA -0.356 53.593 54.000 -0.085 0.000 0.836 108 D CB 2.411 43.185 40.800 -0.043 0.000 1.125 108 D HN 0.685 nan 8.370 nan 0.000 0.525 109 G N 3.139 111.875 108.800 -0.106 0.000 2.744 109 G HA2 -0.217 3.744 3.960 0.002 0.000 0.211 109 G HA3 -0.217 3.744 3.960 0.002 0.000 0.211 109 G C 0.996 175.853 174.900 -0.073 0.000 1.143 109 G CA -0.041 45.003 45.100 -0.093 0.000 0.788 109 G HN 0.684 nan 8.290 nan 0.000 0.534 110 N N 0.443 119.105 118.700 -0.063 0.000 2.707 110 N HA -0.239 4.502 4.740 0.002 0.000 0.253 110 N C 1.663 177.143 175.510 -0.049 0.000 0.998 110 N CA 1.025 54.047 53.050 -0.047 0.000 0.751 110 N CB -0.909 37.556 38.487 -0.037 0.000 0.920 110 N HN 0.703 nan 8.380 nan 0.000 0.539 111 R N -1.569 118.896 120.500 -0.059 0.000 2.189 111 R HA -0.019 4.322 4.340 0.002 0.000 0.223 111 R C 0.876 177.149 176.300 -0.045 0.000 1.092 111 R CA 1.267 57.332 56.100 -0.058 0.000 0.989 111 R CB -0.063 30.195 30.300 -0.071 0.000 0.876 111 R HN 0.163 nan 8.270 nan 0.000 0.457 112 D N 1.078 121.456 120.400 -0.037 0.000 2.219 112 D HA -0.076 4.565 4.640 0.002 0.000 0.205 112 D C 0.494 176.779 176.300 -0.026 0.000 0.970 112 D CA 0.911 54.895 54.000 -0.027 0.000 0.851 112 D CB -0.038 40.751 40.800 -0.018 0.000 0.943 112 D HN 0.330 nan 8.370 nan 0.000 0.488 113 N N -0.100 118.584 118.700 -0.028 0.000 2.282 113 N HA 0.041 4.782 4.740 0.002 0.000 0.240 113 N C -0.066 175.426 175.510 -0.030 0.000 1.182 113 N CA 0.128 53.162 53.050 -0.026 0.000 0.874 113 N CB 1.408 39.883 38.487 -0.022 0.000 1.126 113 N HN 0.190 nan 8.380 nan 0.000 0.516 114 T N -2.367 112.165 114.554 -0.036 0.000 2.787 114 T HA 0.675 5.026 4.350 0.002 0.000 0.297 114 T C -0.420 174.254 174.700 -0.044 0.000 1.221 114 T CA -0.662 61.414 62.100 -0.040 0.000 1.006 114 T CB 2.125 70.966 68.868 -0.045 0.000 1.328 114 T HN -0.003 nan 8.240 nan 0.000 0.509 115 S N -0.867 114.805 115.700 -0.046 0.000 2.632 115 S HA 0.939 5.410 4.470 0.002 0.000 0.289 115 S C 0.276 174.842 174.600 -0.057 0.000 1.115 115 S CA -0.275 57.895 58.200 -0.049 0.000 0.889 115 S CB 1.120 64.294 63.200 -0.043 0.000 1.116 115 S HN 2.638 nan 8.310 nan 0.000 0.486 116 G N 0.584 109.348 108.800 -0.061 0.000 2.712 116 G HA2 -0.019 3.942 3.960 0.002 0.000 0.686 116 G HA3 -0.019 3.942 3.960 0.002 0.000 0.686 116 G C -0.847 174.005 174.900 -0.079 0.000 1.181 116 G CA -0.604 44.455 45.100 -0.068 0.000 0.762 116 G HN 0.911 nan 8.290 nan 0.000 0.641 117 K N 0.481 120.829 120.400 -0.086 0.000 2.378 117 K HA 0.468 4.789 4.320 0.002 0.000 0.288 117 K C -0.007 176.534 176.600 -0.097 0.000 1.057 117 K CA -0.404 55.824 56.287 -0.098 0.000 0.971 117 K CB 0.413 32.853 32.500 -0.100 0.000 0.975 117 K HN 0.513 nan 8.250 nan 0.000 0.475 118 V N 5.030 124.886 119.914 -0.097 0.000 2.444 118 V HA 0.227 4.348 4.120 0.002 0.000 0.294 118 V C -0.696 175.354 176.094 -0.073 0.000 1.022 118 V CA -0.975 61.272 62.300 -0.088 0.000 0.850 118 V CB 1.730 33.501 31.823 -0.087 0.000 0.992 118 V HN 0.799 nan 8.190 nan 0.000 0.426 119 D N 3.535 123.909 120.400 -0.044 0.000 2.192 119 D HA 0.367 5.008 4.640 0.002 0.000 0.246 119 D C 0.952 177.244 176.300 -0.013 0.000 1.042 119 D CA -0.140 53.872 54.000 0.021 0.000 0.847 119 D CB 2.567 43.449 40.800 0.136 0.000 1.186 119 D HN 0.555 nan 8.370 nan 0.000 0.461 120 G N 1.696 110.465 108.800 -0.052 0.000 2.484 120 G HA2 -0.181 3.780 3.960 0.002 0.000 0.215 120 G HA3 -0.181 3.780 3.960 0.002 0.000 0.215 120 G C 0.143 175.052 174.900 0.015 0.000 1.219 120 G CA 0.411 45.446 45.100 -0.108 0.000 0.791 120 G HN 0.534 nan 8.290 nan 0.000 0.550 121 W N -0.473 120.744 121.300 -0.140 0.000 2.702 121 W HA 0.685 5.346 4.660 0.001 0.000 0.331 121 W C -2.321 174.296 176.519 0.163 0.000 1.049 121 W CA -1.755 55.592 57.345 0.003 0.000 1.230 121 W CB 1.451 30.914 29.460 0.004 0.000 1.408 121 W HN -0.008 nan 8.180 nan 0.000 0.492 122 F N 7.029 126.595 119.950 -0.639 0.000 2.608 122 F HA 0.439 4.967 4.527 0.002 0.000 0.309 122 F C -1.075 174.347 175.800 -0.630 0.000 1.103 122 F CA -0.473 57.280 58.000 -0.412 0.000 0.954 122 F CB 1.421 40.279 39.000 -0.238 0.000 1.267 122 F HN 0.471 nan 8.300 nan 0.000 0.444 123 N N 3.379 121.619 118.700 -0.766 0.000 2.745 123 N HA 0.685 5.426 4.740 0.002 0.000 0.256 123 N C -1.217 174.100 175.510 -0.322 0.000 1.268 123 N CA -0.305 52.554 53.050 -0.318 0.000 0.887 123 N CB 1.908 40.440 38.487 0.075 0.000 1.575 123 N HN 1.147 nan 8.380 nan 0.000 0.496 124 G N -0.410 108.358 108.800 -0.054 0.000 2.343 124 G HA2 0.170 4.131 3.960 0.002 0.000 0.289 124 G HA3 0.170 4.131 3.960 0.002 0.000 0.289 124 G C -1.634 173.331 174.900 0.109 0.000 1.295 124 G CA -0.137 44.973 45.100 0.018 0.000 0.869 124 G HN 0.601 nan 8.290 nan 0.000 0.522 125 Y N -0.075 120.190 120.300 -0.058 0.000 2.680 125 Y HA 0.774 5.325 4.550 0.002 0.000 0.217 125 Y C 0.589 176.346 175.900 -0.237 0.000 1.016 125 Y CA 0.246 58.261 58.100 -0.142 0.000 1.430 125 Y CB 0.377 38.751 38.460 -0.144 0.000 1.168 125 Y HN 0.456 nan 8.280 nan 0.000 0.486 126 I N 1.672 122.045 120.570 -0.329 0.000 2.586 126 I HA 0.314 4.485 4.170 0.002 0.000 0.288 126 I C -2.748 173.373 176.117 0.007 0.000 1.147 126 I CA -2.184 58.898 61.300 -0.364 0.000 1.047 126 I CB 2.314 39.910 38.000 -0.674 0.000 1.244 126 I HN 0.099 nan 8.210 nan 0.000 0.429 127 P HA 0.089 nan 4.420 nan 0.000 0.262 127 P C 0.873 178.248 177.300 0.125 0.000 1.199 127 P CA 0.808 64.015 63.100 0.179 0.000 0.763 127 P CB 0.546 32.389 31.700 0.237 0.000 0.790 128 G N 2.400 111.275 108.800 0.126 0.000 2.184 128 G HA2 -0.180 3.781 3.960 0.002 0.000 0.264 128 G HA3 -0.180 3.781 3.960 0.002 0.000 0.264 128 G C 0.588 175.541 174.900 0.089 0.000 0.975 128 G CA -0.082 45.085 45.100 0.111 0.000 0.642 128 G HN 0.876 nan 8.290 nan 0.000 0.536 129 G N -0.741 108.109 108.800 0.083 0.000 2.437 129 G HA2 0.497 4.459 3.960 0.002 0.000 0.319 129 G HA3 0.497 4.459 3.960 0.002 0.000 0.319 129 G C -0.829 174.167 174.900 0.160 0.000 1.158 129 G CA 0.148 45.311 45.100 0.105 0.000 0.899 129 G HN 0.205 nan 8.290 nan 0.000 0.502 130 D N -0.104 120.395 120.400 0.165 0.000 2.422 130 D HA 0.519 5.160 4.640 0.002 0.000 0.227 130 D C 0.521 176.782 176.300 -0.065 0.000 1.190 130 D CA 0.735 54.771 54.000 0.060 0.000 0.905 130 D CB 0.125 40.945 40.800 0.033 0.000 1.034 130 D HN 0.760 nan 8.370 nan 0.000 0.507 131 G N 0.971 109.634 108.800 -0.228 0.000 2.328 131 G HA2 0.615 4.576 3.960 0.002 0.000 0.299 131 G HA3 0.615 4.576 3.960 0.002 0.000 0.299 131 G C -1.783 172.832 174.900 -0.475 0.000 1.435 131 G CA -0.160 44.509 45.100 -0.719 0.000 0.865 131 G HN 0.673 nan 8.290 nan 0.000 0.601 132 A N -0.077 122.476 122.820 -0.446 0.000 2.608 132 A HA 0.736 5.057 4.320 0.002 0.000 0.292 132 A C -1.622 175.912 177.584 -0.084 0.000 1.066 132 A CA -0.618 51.312 52.037 -0.179 0.000 0.676 132 A CB 1.532 20.429 19.000 -0.172 0.000 1.277 132 A HN 0.652 nan 8.150 nan 0.000 0.413 133 D N 0.561 120.978 120.400 0.029 0.000 2.313 133 D HA 0.646 5.287 4.640 0.002 0.000 0.247 133 D C 0.001 176.354 176.300 0.088 0.000 1.094 133 D CA 0.368 54.451 54.000 0.140 0.000 0.925 133 D CB 0.734 41.707 40.800 0.288 0.000 1.188 133 D HN 0.458 nan 8.370 nan 0.000 0.430 134 R N 0.794 121.369 120.500 0.124 0.000 2.698 134 R HA 0.287 4.628 4.340 0.002 0.000 0.275 134 R C -1.196 175.136 176.300 0.054 0.000 1.001 134 R CA -0.828 55.306 56.100 0.058 0.000 0.896 134 R CB 1.694 32.016 30.300 0.037 0.000 1.218 134 R HN 0.310 nan 8.270 nan 0.000 0.462 135 D N 1.167 121.575 120.400 0.013 0.000 2.990 135 D HA -0.121 4.520 4.640 0.002 0.000 0.245 135 D C -1.410 174.844 176.300 -0.077 0.000 1.120 135 D CA 0.624 54.631 54.000 0.012 0.000 0.838 135 D CB -0.298 40.543 40.800 0.069 0.000 1.000 135 D HN 0.178 nan 8.370 nan 0.000 0.420 136 V N 1.516 121.332 119.914 -0.164 0.000 2.495 136 V HA 0.663 4.785 4.120 0.002 0.000 0.298 136 V C 0.695 176.689 176.094 -0.168 0.000 1.031 136 V CA -0.388 61.695 62.300 -0.361 0.000 0.871 136 V CB 2.335 33.861 31.823 -0.494 0.000 0.988 136 V HN 0.285 nan 8.190 nan 0.000 0.432 137 T N 6.100 120.588 114.554 -0.109 0.000 2.881 137 T HA 0.650 5.001 4.350 0.002 0.000 0.291 137 T C -0.550 174.110 174.700 -0.067 0.000 0.990 137 T CA -0.156 61.930 62.100 -0.023 0.000 0.976 137 T CB 0.968 69.894 68.868 0.097 0.000 0.970 137 T HN 0.405 nan 8.240 nan 0.000 0.438 138 I N 3.103 123.582 120.570 -0.152 0.000 2.418 138 I HA 0.443 4.614 4.170 0.002 0.000 0.287 138 I C -0.171 175.880 176.117 -0.111 0.000 1.008 138 I CA -0.657 60.531 61.300 -0.187 0.000 1.104 138 I CB 1.886 39.656 38.000 -0.385 0.000 1.264 138 I HN 0.518 nan 8.210 nan 0.000 0.438 139 E N 5.895 126.073 120.200 -0.038 0.000 2.256 139 E HA 0.478 4.829 4.350 0.002 0.000 0.268 139 E C -0.936 175.677 176.600 0.022 0.000 0.877 139 E CA -0.986 55.405 56.400 -0.015 0.000 0.757 139 E CB 1.916 31.618 29.700 0.004 0.000 1.183 139 E HN 0.401 nan 8.360 nan 0.000 0.418 140 R N -0.005 120.511 120.500 0.027 0.000 3.188 140 R HA -0.154 4.188 4.340 0.002 0.000 0.247 140 R C -0.948 175.410 176.300 0.095 0.000 0.918 140 R CA 0.136 56.274 56.100 0.064 0.000 0.629 140 R CB -1.771 28.565 30.300 0.061 0.000 1.087 140 R HN 0.166 nan 8.270 nan 0.000 0.462 141 V N 0.489 120.482 119.914 0.131 0.000 2.680 141 V HA 0.317 4.439 4.120 0.002 0.000 0.309 141 V C 0.271 176.533 176.094 0.280 0.000 1.052 141 V CA -0.692 61.723 62.300 0.192 0.000 0.908 141 V CB 2.054 34.018 31.823 0.235 0.000 1.001 141 V HN 0.333 nan 8.190 nan 0.000 0.431 142 E N 3.476 123.781 120.200 0.175 0.000 2.158 142 E HA 0.662 5.013 4.350 0.002 0.000 0.271 142 E C -1.907 174.656 176.600 -0.062 0.000 0.911 142 E CA -0.473 56.007 56.400 0.133 0.000 0.767 142 E CB 2.103 31.887 29.700 0.140 0.000 1.120 142 E HN 0.431 nan 8.360 nan 0.000 0.405 143 V N 5.650 125.426 119.914 -0.229 0.000 2.487 143 V HA 0.567 4.688 4.120 0.002 0.000 0.298 143 V C -0.214 175.592 176.094 -0.480 0.000 1.028 143 V CA -0.626 61.398 62.300 -0.461 0.000 0.860 143 V CB 1.342 32.617 31.823 -0.914 0.000 0.991 143 V HN 0.793 nan 8.190 nan 0.000 0.427 144 R N 2.723 122.961 120.500 -0.435 0.000 2.734 144 R HA 0.593 4.934 4.340 0.002 0.000 0.271 144 R C -0.697 175.418 176.300 -0.308 0.000 1.021 144 R CA -0.685 55.093 56.100 -0.536 0.000 0.893 144 R CB 1.440 31.293 30.300 -0.744 0.000 1.244 144 R HN 0.387 nan 8.270 nan 0.000 0.464 145 E N 0.654 120.700 120.200 -0.258 0.000 2.722 145 E HA -0.160 4.191 4.350 0.002 0.000 0.265 145 E C -0.420 176.095 176.600 -0.141 0.000 1.081 145 E CA 1.057 57.365 56.400 -0.153 0.000 0.781 145 E CB -0.985 28.652 29.700 -0.105 0.000 1.372 145 E HN 0.509 nan 8.360 nan 0.000 0.423 146 M N 0.049 119.547 119.600 -0.169 0.000 2.211 146 M HA 0.104 4.586 4.480 0.002 0.000 0.356 146 M C 1.956 178.176 176.300 -0.133 0.000 1.216 146 M CA 0.461 55.674 55.300 -0.144 0.000 1.134 146 M CB 0.863 33.371 32.600 -0.153 0.000 1.564 146 M HN 0.050 nan 8.290 nan 0.000 0.463 147 S N 1.350 116.979 115.700 -0.118 0.000 2.453 147 S HA 0.026 4.497 4.470 0.002 0.000 0.231 147 S C 1.081 175.587 174.600 -0.157 0.000 1.005 147 S CA 0.663 58.791 58.200 -0.120 0.000 0.949 147 S CB -0.220 62.919 63.200 -0.102 0.000 0.774 147 S HN 0.820 nan 8.310 nan 0.000 0.510 148 G N -0.071 108.628 108.800 -0.168 0.000 3.392 148 G HA2 0.542 4.503 3.960 0.002 0.000 0.188 148 G HA3 0.542 4.503 3.960 0.002 0.000 0.188 148 G C -0.746 173.987 174.900 -0.279 0.000 1.485 148 G CA -0.819 44.124 45.100 -0.262 0.000 0.943 148 G HN 0.323 nan 8.290 nan 0.000 0.627 149 Y N 0.264 120.544 120.300 -0.033 0.000 2.300 149 Y HA 0.466 5.017 4.550 0.002 0.000 0.328 149 Y C 1.498 177.341 175.900 -0.096 0.000 1.270 149 Y CA 0.327 58.413 58.100 -0.022 0.000 1.352 149 Y CB 1.284 39.784 38.460 0.067 0.000 1.286 149 Y HN 0.437 nan 8.280 nan 0.000 0.536 150 G N 0.813 109.630 108.800 0.027 0.000 2.648 150 G HA2 -0.005 3.956 3.960 0.002 0.000 0.217 150 G HA3 -0.005 3.956 3.960 0.002 0.000 0.217 150 G C -0.648 174.080 174.900 -0.287 0.000 1.386 150 G CA -0.109 44.845 45.100 -0.244 0.000 0.920 150 G HN 0.366 nan 8.290 nan 0.000 0.540 151 F N 0.887 120.698 119.950 -0.232 0.000 2.405 151 F HA 0.429 4.957 4.527 0.002 0.000 0.355 151 F C -0.230 175.636 175.800 0.111 0.000 1.121 151 F CA -0.722 57.224 58.000 -0.090 0.000 1.112 151 F CB 1.940 40.716 39.000 -0.373 0.000 1.126 151 F HN 0.078 nan 8.300 nan 0.000 0.481 152 D N 5.256 125.918 120.400 0.436 0.000 2.943 152 D HA 0.200 4.842 4.640 0.002 0.000 0.347 152 D C -2.662 173.794 176.300 0.260 0.000 1.305 152 D CA -2.270 51.904 54.000 0.290 0.000 0.870 152 D CB 0.451 41.405 40.800 0.256 0.000 1.081 152 D HN 0.060 nan 8.370 nan 0.000 0.492 153 P HA 0.025 nan 4.420 nan 0.000 0.265 153 P C -0.234 177.098 177.300 0.053 0.000 1.193 153 P CA 0.270 63.544 63.100 0.290 0.000 0.765 153 P CB 1.049 32.954 31.700 0.342 0.000 0.823 154 H N 0.815 119.721 119.070 -0.273 0.000 2.869 154 H HA 0.212 4.769 4.556 0.002 0.000 0.342 154 H C -0.368 174.870 175.328 -0.150 0.000 1.250 154 H CA -0.867 55.003 56.048 -0.296 0.000 1.217 154 H CB 2.046 31.390 29.762 -0.696 0.000 1.917 154 H HN 0.453 nan 8.280 nan 0.000 0.586 155 E N 1.624 121.719 120.200 -0.175 0.000 2.406 155 E HA -0.018 4.333 4.350 0.002 0.000 0.258 155 E C -0.882 175.708 176.600 -0.017 0.000 1.043 155 E CA 0.224 56.570 56.400 -0.091 0.000 0.929 155 E CB 0.481 30.174 29.700 -0.011 0.000 0.969 155 E HN 0.357 nan 8.360 nan 0.000 0.462 156 Q N 2.467 122.207 119.800 -0.100 0.000 2.345 156 Q HA 0.400 4.742 4.340 0.002 0.000 0.268 156 Q C -1.208 174.713 176.000 -0.132 0.000 1.054 156 Q CA -0.757 54.875 55.803 -0.286 0.000 0.835 156 Q CB 2.480 30.923 28.738 -0.491 0.000 1.339 156 Q HN 0.443 nan 8.270 nan 0.000 0.447 157 T N 2.444 116.925 114.554 -0.121 0.000 2.937 157 T HA 0.463 4.814 4.350 0.002 0.000 0.297 157 T C -0.715 173.945 174.700 -0.066 0.000 0.991 157 T CA -0.552 61.521 62.100 -0.046 0.000 0.990 157 T CB 0.591 69.465 68.868 0.011 0.000 0.991 157 T HN 0.316 nan 8.240 nan 0.000 0.440 158 I N 3.308 123.849 120.570 -0.048 0.000 2.412 158 I HA 0.423 4.594 4.170 0.002 0.000 0.296 158 I C 0.775 176.884 176.117 -0.014 0.000 0.987 158 I CA -0.651 60.623 61.300 -0.044 0.000 1.180 158 I CB 0.954 38.928 38.000 -0.043 0.000 1.340 158 I HN 0.781 nan 8.210 nan 0.000 0.455 159 N N 3.554 122.252 118.700 -0.003 0.000 2.708 159 N HA -0.222 4.519 4.740 0.002 0.000 0.255 159 N C -1.283 174.238 175.510 0.018 0.000 1.046 159 N CA 0.326 53.385 53.050 0.016 0.000 0.715 159 N CB -0.888 37.607 38.487 0.013 0.000 0.895 159 N HN 0.604 nan 8.380 nan 0.000 0.545 160 L N 0.180 121.427 121.223 0.040 0.000 2.343 160 L HA 0.780 5.121 4.340 0.002 0.000 0.275 160 L C -0.195 176.736 176.870 0.101 0.000 1.056 160 L CA 0.003 54.872 54.840 0.048 0.000 0.804 160 L CB 1.814 43.926 42.059 0.088 0.000 1.203 160 L HN 0.204 nan 8.230 nan 0.000 0.440 161 T N 6.096 120.684 114.554 0.056 0.000 2.879 161 T HA 0.599 4.951 4.350 0.002 0.000 0.290 161 T C -0.562 174.136 174.700 -0.002 0.000 0.993 161 T CA -0.117 62.024 62.100 0.068 0.000 0.975 161 T CB 0.786 69.669 68.868 0.026 0.000 0.981 161 T HN 0.469 nan 8.240 nan 0.000 0.439 162 I N 4.415 124.990 120.570 0.008 0.000 2.439 162 I HA 0.562 4.733 4.170 0.002 0.000 0.285 162 I C -0.033 175.979 176.117 -0.176 0.000 1.021 162 I CA -0.891 60.288 61.300 -0.202 0.000 1.091 162 I CB 1.571 39.276 38.000 -0.491 0.000 1.242 162 I HN 0.571 nan 8.210 nan 0.000 0.439 163 R N 3.811 124.223 120.500 -0.146 0.000 2.808 163 R HA 0.495 4.836 4.340 0.002 0.000 0.272 163 R C -0.896 175.361 176.300 -0.070 0.000 0.995 163 R CA -0.751 55.290 56.100 -0.098 0.000 0.917 163 R CB 1.269 31.538 30.300 -0.052 0.000 1.217 163 R HN 0.454 nan 8.270 nan 0.000 0.471 164 D N 0.106 120.482 120.400 -0.040 0.000 2.733 164 D HA -0.171 4.470 4.640 0.002 0.000 0.232 164 D C -0.815 175.507 176.300 0.036 0.000 1.161 164 D CA 1.410 55.413 54.000 0.006 0.000 0.653 164 D CB -0.891 39.917 40.800 0.014 0.000 1.052 164 D HN 0.532 nan 8.370 nan 0.000 0.424 165 S N -1.089 114.626 115.700 0.025 0.000 2.739 165 S HA 0.770 5.242 4.470 0.002 0.000 0.306 165 S C 0.175 174.935 174.600 0.268 0.000 1.115 165 S CA -0.755 57.506 58.200 0.102 0.000 0.985 165 S CB 2.999 66.152 63.200 -0.077 0.000 1.133 165 S HN 0.049 nan 8.310 nan 0.000 0.541 166 V N 0.644 120.776 119.914 0.363 0.000 2.808 166 V HA 0.825 4.946 4.120 0.002 0.000 0.308 166 V C -0.749 175.547 176.094 0.338 0.000 1.099 166 V CA -0.776 61.767 62.300 0.406 0.000 0.920 166 V CB 1.494 33.528 31.823 0.351 0.000 1.014 166 V HN 0.987 nan 8.190 nan 0.000 0.425 167 A N 3.491 126.437 122.820 0.210 0.000 2.353 167 A HA 0.956 5.277 4.320 0.002 0.000 0.299 167 A C -0.879 176.564 177.584 -0.235 0.000 1.089 167 A CA -0.419 51.534 52.037 -0.139 0.000 0.736 167 A CB 0.877 19.596 19.000 -0.468 0.000 1.195 167 A HN 1.498 nan 8.150 nan 0.000 0.447 168 H N -0.793 118.033 119.070 -0.406 0.000 3.016 168 H HA 0.647 5.204 4.556 0.001 0.000 0.362 168 H C -0.617 174.499 175.328 -0.353 0.000 1.233 168 H CA -0.498 55.181 56.048 -0.614 0.000 1.124 168 H CB 0.977 29.961 29.762 -1.296 0.000 1.850 168 H HN 0.470 nan 8.280 nan 0.000 0.549 169 D N 0.647 120.941 120.400 -0.178 0.000 2.772 169 D HA -0.189 4.452 4.640 0.002 0.000 0.233 169 D C -0.747 175.458 176.300 -0.158 0.000 1.143 169 D CA 0.689 54.629 54.000 -0.100 0.000 0.700 169 D CB -0.818 39.988 40.800 0.010 0.000 1.076 169 D HN 0.624 nan 8.370 nan 0.000 0.430 170 N N -0.563 118.031 118.700 -0.177 0.000 2.472 170 N HA 0.350 5.091 4.740 0.002 0.000 0.289 170 N C 1.510 176.937 175.510 -0.137 0.000 1.156 170 N CA 0.095 53.043 53.050 -0.169 0.000 0.940 170 N CB 1.282 39.657 38.487 -0.186 0.000 1.200 170 N HN 0.102 nan 8.380 nan 0.000 0.511 171 G N 0.272 108.984 108.800 -0.148 0.000 2.422 171 G HA2 -0.054 3.907 3.960 0.002 0.000 0.218 171 G HA3 -0.054 3.907 3.960 0.002 0.000 0.218 171 G C 1.069 175.863 174.900 -0.177 0.000 1.140 171 G CA 0.904 45.913 45.100 -0.151 0.000 0.775 171 G HN 0.393 nan 8.290 nan 0.000 0.545 172 L N -1.056 120.035 121.223 -0.221 0.000 2.806 172 L HA 0.401 4.743 4.340 0.002 0.000 0.203 172 L C -0.314 176.514 176.870 -0.069 0.000 1.435 172 L CA -0.615 54.087 54.840 -0.230 0.000 2.687 172 L CB 0.027 41.744 42.059 -0.570 0.000 2.525 172 L HN -0.094 nan 8.230 nan 0.000 0.963 173 D N 0.145 120.614 120.400 0.114 0.000 2.163 173 D HA 0.242 4.884 4.640 0.002 0.000 0.248 173 D C 0.590 176.976 176.300 0.143 0.000 1.035 173 D CA -0.030 54.102 54.000 0.220 0.000 0.872 173 D CB 1.939 42.988 40.800 0.414 0.000 1.183 173 D HN 0.438 nan 8.370 nan 0.000 0.445 174 G N 0.949 109.779 108.800 0.049 0.000 2.433 174 G HA2 -0.115 3.846 3.960 0.002 0.000 0.216 174 G HA3 -0.115 3.846 3.960 0.002 0.000 0.216 174 G C 0.089 174.889 174.900 -0.167 0.000 1.186 174 G CA 0.679 45.727 45.100 -0.087 0.000 0.779 174 G HN 0.371 nan 8.290 nan 0.000 0.543 175 F N -0.754 119.124 119.950 -0.119 0.000 2.529 175 F HA 0.628 5.156 4.527 0.002 0.000 0.320 175 F C -0.395 175.539 175.800 0.222 0.000 1.118 175 F CA -1.060 56.955 58.000 0.026 0.000 0.915 175 F CB 2.595 41.474 39.000 -0.200 0.000 1.161 175 F HN -0.158 nan 8.300 nan 0.000 0.445 176 V N 2.091 122.260 119.914 0.425 0.000 2.628 176 V HA 0.816 4.937 4.120 0.002 0.000 0.306 176 V C -0.462 175.828 176.094 0.326 0.000 1.045 176 V CA -0.994 61.478 62.300 0.286 0.000 0.905 176 V CB 1.800 33.631 31.823 0.014 0.000 0.997 176 V HN 0.869 nan 8.190 nan 0.000 0.436 177 A N 2.481 125.377 122.820 0.127 0.000 2.664 177 A HA 0.436 4.757 4.320 0.002 0.000 0.338 177 A C -0.304 177.147 177.584 -0.222 0.000 1.280 177 A CA -0.374 51.572 52.037 -0.151 0.000 0.809 177 A CB 0.040 18.670 19.000 -0.617 0.000 1.114 177 A HN 0.801 nan 8.150 nan 0.000 0.479 178 D N 1.937 122.230 120.400 -0.178 0.000 2.411 178 D HA 0.199 4.840 4.640 0.002 0.000 0.225 178 D C -0.519 175.666 176.300 -0.191 0.000 1.156 178 D CA -0.107 53.735 54.000 -0.263 0.000 0.874 178 D CB 0.182 40.683 40.800 -0.498 0.000 1.034 178 D HN 0.520 nan 8.370 nan 0.000 0.502 179 Y N 2.987 123.105 120.300 -0.303 0.000 3.027 179 Y HA -0.262 4.289 4.550 0.002 0.000 0.195 179 Y C -1.083 174.652 175.900 -0.275 0.000 1.381 179 Y CA 0.081 58.032 58.100 -0.249 0.000 1.015 179 Y CB -1.402 36.947 38.460 -0.185 0.000 1.329 179 Y HN 0.468 nan 8.280 nan 0.000 0.462 180 L N 1.799 122.929 121.223 -0.155 0.000 2.343 180 L HA 0.750 5.091 4.340 0.002 0.000 0.275 180 L C 0.204 176.912 176.870 -0.271 0.000 1.056 180 L CA -1.156 53.531 54.840 -0.256 0.000 0.804 180 L CB 1.646 43.387 42.059 -0.530 0.000 1.203 180 L HN -0.038 nan 8.230 nan 0.000 0.440 181 V N 0.270 120.058 119.914 -0.210 0.000 2.789 181 V HA 0.242 4.364 4.120 0.002 0.000 0.311 181 V C -0.593 175.434 176.094 -0.112 0.000 1.073 181 V CA -0.798 61.340 62.300 -0.271 0.000 0.921 181 V CB 1.909 33.561 31.823 -0.286 0.000 1.009 181 V HN 0.823 nan 8.190 nan 0.000 0.426 182 D N 2.236 122.599 120.400 -0.062 0.000 2.740 182 D HA -0.145 4.496 4.640 0.002 0.000 0.231 182 D C 0.258 176.587 176.300 0.049 0.000 1.194 182 D CA 1.174 55.182 54.000 0.014 0.000 0.673 182 D CB -0.357 40.447 40.800 0.007 0.000 0.995 182 D HN 0.576 nan 8.370 nan 0.000 0.411 183 S N -1.081 114.699 115.700 0.134 0.000 2.704 183 S HA 0.797 5.268 4.470 0.002 0.000 0.296 183 S C -0.129 174.614 174.600 0.238 0.000 1.138 183 S CA -0.741 57.578 58.200 0.199 0.000 0.875 183 S CB 3.251 66.565 63.200 0.190 0.000 1.151 183 S HN 0.044 nan 8.310 nan 0.000 0.500 184 V N 1.795 121.837 119.914 0.212 0.000 2.808 184 V HA 0.562 4.683 4.120 0.002 0.000 0.308 184 V C -1.826 174.441 176.094 0.289 0.000 1.099 184 V CA -0.613 61.711 62.300 0.038 0.000 0.920 184 V CB 1.775 33.599 31.823 0.001 0.000 1.014 184 V HN 0.759 nan 8.190 nan 0.000 0.425 185 F N 2.851 122.648 119.950 -0.255 0.000 2.449 185 F HA 0.675 5.203 4.527 0.002 0.000 0.342 185 F C 0.120 175.783 175.800 -0.229 0.000 1.127 185 F CA -1.250 56.648 58.000 -0.170 0.000 0.975 185 F CB 1.739 40.653 39.000 -0.144 0.000 1.146 185 F HN 0.610 nan 8.300 nan 0.000 0.444 186 E N 3.475 123.663 120.200 -0.020 0.000 2.275 186 E HA 0.319 4.670 4.350 0.002 0.000 0.270 186 E C -0.601 175.953 176.600 -0.078 0.000 0.882 186 E CA -0.515 55.845 56.400 -0.067 0.000 0.758 186 E CB 0.890 30.559 29.700 -0.051 0.000 1.195 186 E HN 0.566 nan 8.360 nan 0.000 0.419 187 N N 2.660 121.317 118.700 -0.073 0.000 2.727 187 N HA -0.174 4.567 4.740 0.002 0.000 0.249 187 N C -1.211 174.277 175.510 -0.036 0.000 1.048 187 N CA 0.850 53.873 53.050 -0.044 0.000 0.714 187 N CB -1.361 37.113 38.487 -0.022 0.000 0.959 187 N HN 0.563 nan 8.380 nan 0.000 0.544 188 N N -0.134 118.520 118.700 -0.075 0.000 2.472 188 N HA 0.602 5.343 4.740 0.002 0.000 0.289 188 N C -0.068 175.496 175.510 0.089 0.000 1.156 188 N CA -0.341 52.665 53.050 -0.073 0.000 0.940 188 N CB 2.005 40.231 38.487 -0.436 0.000 1.200 188 N HN -0.107 nan 8.380 nan 0.000 0.511 189 V N 0.154 120.186 119.914 0.197 0.000 2.638 189 V HA 0.741 4.862 4.120 0.002 0.000 0.306 189 V C -0.607 175.695 176.094 0.346 0.000 1.052 189 V CA -0.919 61.562 62.300 0.302 0.000 0.885 189 V CB 1.510 33.536 31.823 0.338 0.000 0.999 189 V HN 0.818 nan 8.190 nan 0.000 0.424 190 A N 4.974 127.940 122.820 0.244 0.000 2.357 190 A HA 0.938 5.260 4.320 0.002 0.000 0.295 190 A C -1.236 176.304 177.584 -0.073 0.000 1.121 190 A CA -0.507 51.576 52.037 0.076 0.000 0.742 190 A CB 1.102 20.029 19.000 -0.121 0.000 1.181 190 A HN 1.374 nan 8.150 nan 0.000 0.454 191 Y N -1.111 119.047 120.300 -0.236 0.000 2.597 191 Y HA 0.635 5.185 4.550 0.001 0.000 0.340 191 Y C 0.433 176.221 175.900 -0.187 0.000 1.097 191 Y CA -0.793 57.022 58.100 -0.476 0.000 1.037 191 Y CB 1.250 38.983 38.460 -1.213 0.000 1.305 191 Y HN 2.151 nan 8.280 nan 0.000 0.463 192 A N 1.304 124.127 122.820 0.006 0.000 2.847 192 A HA -0.248 4.074 4.320 0.002 0.000 0.263 192 A C -0.655 176.902 177.584 -0.045 0.000 1.391 192 A CA 1.037 53.097 52.037 0.039 0.000 0.866 192 A CB -2.607 16.488 19.000 0.157 0.000 1.057 192 A HN 0.760 nan 8.150 nan 0.000 0.673 193 N N 0.355 119.009 118.700 -0.077 0.000 2.518 193 N HA 0.264 5.006 4.740 0.002 0.000 0.283 193 N C 0.335 175.811 175.510 -0.057 0.000 1.119 193 N CA -0.142 52.859 53.050 -0.081 0.000 0.983 193 N CB 0.760 39.200 38.487 -0.079 0.000 1.139 193 N HN 0.256 nan 8.380 nan 0.000 0.465 194 D N 0.921 121.278 120.400 -0.071 0.000 2.182 194 D HA -0.108 4.533 4.640 0.002 0.000 0.201 194 D C 1.363 177.608 176.300 -0.092 0.000 0.986 194 D CA 1.480 55.437 54.000 -0.070 0.000 0.847 194 D CB 0.605 41.355 40.800 -0.082 0.000 0.942 194 D HN 0.520 nan 8.370 nan 0.000 0.467 195 R N -1.146 119.282 120.500 -0.120 0.000 2.188 195 R HA 0.145 4.486 4.340 0.002 0.000 0.118 195 R C 0.133 176.326 176.300 -0.178 0.000 1.695 195 R CA -0.481 55.479 56.100 -0.233 0.000 1.482 195 R CB 0.404 30.515 30.300 -0.315 0.000 1.232 195 R HN 0.041 nan 8.270 nan 0.000 0.459 196 H N -0.776 118.344 119.070 0.084 0.000 2.551 196 H HA 0.161 4.719 4.556 0.002 0.000 0.358 196 H C 0.775 176.166 175.328 0.104 0.000 1.151 196 H CA 0.355 56.472 56.048 0.114 0.000 1.374 196 H CB 1.465 31.318 29.762 0.152 0.000 1.473 196 H HN 0.835 nan 8.280 nan 0.000 0.574 197 G N 1.393 110.358 108.800 0.276 0.000 2.404 197 G HA2 -0.058 3.903 3.960 0.002 0.000 0.213 197 G HA3 -0.058 3.903 3.960 0.002 0.000 0.213 197 G C -0.187 174.715 174.900 0.004 0.000 1.189 197 G CA 0.383 45.570 45.100 0.146 0.000 0.796 197 G HN 0.358 nan 8.290 nan 0.000 0.532 198 F N -0.337 119.799 119.950 0.311 0.000 2.547 198 F HA 0.508 5.037 4.527 0.002 0.000 0.316 198 F C -0.612 175.318 175.800 0.217 0.000 1.121 198 F CA -1.333 56.859 58.000 0.320 0.000 0.911 198 F CB 2.259 41.419 39.000 0.267 0.000 1.179 198 F HN -0.056 nan 8.300 nan 0.000 0.443 199 N N 2.511 121.435 118.700 0.374 0.000 2.576 199 N HA 0.403 5.144 4.740 0.002 0.000 0.269 199 N C -1.873 173.720 175.510 0.138 0.000 1.058 199 N CA -0.269 52.891 53.050 0.183 0.000 0.860 199 N CB 1.340 39.963 38.487 0.228 0.000 1.249 199 N HN 0.288 nan 8.380 nan 0.000 0.525 200 V N 3.305 123.258 119.914 0.065 0.000 2.406 200 V HA 0.606 4.727 4.120 0.002 0.000 0.272 200 V C 0.214 176.255 176.094 -0.088 0.000 1.043 200 V CA -0.465 61.819 62.300 -0.027 0.000 0.915 200 V CB 0.841 32.661 31.823 -0.004 0.000 0.988 200 V HN 0.447 nan 8.190 nan 0.000 0.466 201 V N 3.691 123.527 119.914 -0.130 0.000 3.203 201 V HA 0.570 4.691 4.120 0.002 0.000 0.305 201 V C -0.079 175.909 176.094 -0.178 0.000 1.361 201 V CA -0.070 62.150 62.300 -0.135 0.000 1.066 201 V CB 2.567 34.341 31.823 -0.082 0.000 1.085 201 V HN 0.944 nan 8.190 nan 0.000 0.456 202 T N 2.571 117.023 114.554 -0.169 0.000 3.429 202 T HA -0.148 4.203 4.350 0.002 0.000 0.417 202 T C 0.621 175.104 174.700 -0.361 0.000 0.767 202 T CA 1.198 63.181 62.100 -0.195 0.000 2.141 202 T CB -1.850 66.934 68.868 -0.140 0.000 1.699 202 T HN 1.890 nan 8.240 nan 0.000 0.685 203 S N -2.155 113.325 115.700 -0.367 0.000 3.127 203 S HA -0.223 4.249 4.470 0.002 0.000 0.281 203 S C 0.850 175.187 174.600 -0.439 0.000 1.293 203 S CA 1.319 59.222 58.200 -0.495 0.000 1.156 203 S CB -1.681 60.986 63.200 -0.889 0.000 1.389 203 S HN 1.043 nan 8.310 nan 0.000 0.672 204 T N 2.562 116.914 114.554 -0.336 0.000 2.933 204 T HA 0.335 4.686 4.350 0.002 0.000 0.306 204 T C 0.029 174.660 174.700 -0.115 0.000 1.045 204 T CA 1.013 62.944 62.100 -0.281 0.000 1.143 204 T CB 0.013 68.648 68.868 -0.388 0.000 1.003 204 T HN 0.811 nan 8.240 nan 0.000 0.540 205 H N -0.841 118.158 119.070 -0.119 0.000 3.042 205 H HA 0.460 5.017 4.556 0.002 0.000 0.346 205 H C -0.938 174.406 175.328 0.028 0.000 1.294 205 H CA -1.098 54.925 56.048 -0.041 0.000 1.141 205 H CB 0.623 30.351 29.762 -0.056 0.000 1.872 205 H HN 0.464 nan 8.280 nan 0.000 0.541 206 D N 0.256 120.768 120.400 0.187 0.000 2.746 206 D HA -0.216 4.425 4.640 0.002 0.000 0.241 206 D C -1.241 175.134 176.300 0.125 0.000 1.140 206 D CA 1.102 55.180 54.000 0.130 0.000 0.707 206 D CB -0.882 40.009 40.800 0.151 0.000 1.034 206 D HN 0.342 nan 8.370 nan 0.000 0.423 207 F N 0.384 120.281 119.950 -0.089 0.000 2.540 207 F HA 0.524 5.052 4.527 0.002 0.000 0.317 207 F C -0.908 174.816 175.800 -0.128 0.000 1.104 207 F CA -0.905 57.008 58.000 -0.144 0.000 0.913 207 F CB 1.755 40.631 39.000 -0.207 0.000 1.170 207 F HN -0.185 nan 8.300 nan 0.000 0.450 208 V N 6.977 126.537 119.914 -0.590 0.000 2.487 208 V HA 0.454 4.575 4.120 0.002 0.000 0.298 208 V C -0.452 175.180 176.094 -0.770 0.000 1.028 208 V CA -0.652 61.336 62.300 -0.521 0.000 0.860 208 V CB 1.818 33.488 31.823 -0.254 0.000 0.991 208 V HN 0.743 nan 8.190 nan 0.000 0.427 209 M N 4.004 123.256 119.600 -0.581 0.000 2.023 209 M HA 0.399 4.880 4.480 0.002 0.000 0.325 209 M C -0.562 175.589 176.300 -0.249 0.000 0.963 209 M CA -0.124 54.901 55.300 -0.459 0.000 0.928 209 M CB 1.599 33.933 32.600 -0.444 0.000 1.429 209 M HN 0.533 nan 8.290 nan 0.000 0.404 210 T N 1.896 116.337 114.554 -0.188 0.000 2.758 210 T HA 0.230 4.581 4.350 0.002 0.000 0.285 210 T C 0.533 175.174 174.700 -0.099 0.000 0.981 210 T CA -0.334 61.694 62.100 -0.120 0.000 0.965 210 T CB 0.628 69.438 68.868 -0.098 0.000 0.927 210 T HN 0.816 nan 8.240 nan 0.000 0.448 211 N N 3.340 121.996 118.700 -0.073 0.000 2.721 211 N HA -0.193 4.548 4.740 0.002 0.000 0.249 211 N C -0.465 174.985 175.510 -0.099 0.000 1.072 211 N CA 0.428 53.437 53.050 -0.068 0.000 0.710 211 N CB -1.139 37.319 38.487 -0.048 0.000 0.993 211 N HN 0.582 nan 8.380 nan 0.000 0.547 212 N N -0.575 118.031 118.700 -0.157 0.000 2.513 212 N HA 0.389 5.130 4.740 0.002 0.000 0.274 212 N C -0.400 174.959 175.510 -0.252 0.000 1.189 212 N CA -0.104 52.808 53.050 -0.231 0.000 0.975 212 N CB 1.414 39.560 38.487 -0.568 0.000 1.157 212 N HN -0.008 nan 8.380 nan 0.000 0.465 213 V N 0.305 120.180 119.914 -0.065 0.000 2.656 213 V HA 0.729 4.850 4.120 0.002 0.000 0.307 213 V C -0.530 175.704 176.094 0.233 0.000 1.051 213 V CA -0.836 61.454 62.300 -0.017 0.000 0.893 213 V CB 1.585 33.501 31.823 0.155 0.000 0.999 213 V HN 0.823 nan 8.190 nan 0.000 0.426 214 A N 4.844 127.752 122.820 0.147 0.000 2.402 214 A HA 0.914 5.236 4.320 0.002 0.000 0.291 214 A C -1.350 176.246 177.584 0.019 0.000 1.051 214 A CA -0.498 51.683 52.037 0.241 0.000 0.716 214 A CB 1.232 20.564 19.000 0.553 0.000 1.223 214 A HN 1.352 nan 8.150 nan 0.000 0.425 215 Y N -0.894 119.317 120.300 -0.147 0.000 2.597 215 Y HA 0.665 5.215 4.550 0.001 0.000 0.340 215 Y C 0.721 176.552 175.900 -0.115 0.000 1.097 215 Y CA -0.948 56.902 58.100 -0.415 0.000 1.037 215 Y CB 0.973 38.760 38.460 -1.122 0.000 1.305 215 Y HN 1.941 nan 8.280 nan 0.000 0.463 216 G N 1.789 110.631 108.800 0.070 0.000 2.225 216 G HA2 -0.283 3.678 3.960 0.002 0.000 0.267 216 G HA3 -0.283 3.678 3.960 0.002 0.000 0.267 216 G C -0.656 174.269 174.900 0.042 0.000 1.024 216 G CA 0.261 45.421 45.100 0.100 0.000 0.784 216 G HN 0.783 nan 8.290 nan 0.000 0.507 217 N N -0.273 118.443 118.700 0.027 0.000 2.508 217 N HA 0.429 5.170 4.740 0.002 0.000 0.285 217 N C 1.512 177.042 175.510 0.034 0.000 1.144 217 N CA 0.271 53.337 53.050 0.028 0.000 0.978 217 N CB 1.245 39.766 38.487 0.056 0.000 1.180 217 N HN 0.173 nan 8.380 nan 0.000 0.484 218 G N 0.117 108.921 108.800 0.006 0.000 2.498 218 G HA2 -0.111 3.850 3.960 0.002 0.000 0.219 218 G HA3 -0.111 3.850 3.960 0.002 0.000 0.219 218 G C 0.753 175.650 174.900 -0.004 0.000 1.119 218 G CA 0.710 45.806 45.100 -0.006 0.000 0.766 218 G HN 0.462 nan 8.290 nan 0.000 0.552 219 S N -1.301 114.402 115.700 0.006 0.000 4.107 219 S HA 0.457 4.928 4.470 0.002 0.000 0.196 219 S C 0.267 174.975 174.600 0.180 0.000 1.125 219 S CA -0.409 57.825 58.200 0.056 0.000 1.614 219 S CB 0.572 63.711 63.200 -0.101 0.000 1.234 219 S HN 0.149 nan 8.310 nan 0.000 0.799 220 S N 0.959 116.888 115.700 0.382 0.000 2.616 220 S HA 0.493 4.964 4.470 0.002 0.000 0.277 220 S C 1.304 176.076 174.600 0.286 0.000 1.234 220 S CA -0.258 58.119 58.200 0.295 0.000 1.028 220 S CB 1.214 64.544 63.200 0.218 0.000 0.988 220 S HN 0.713 nan 8.310 nan 0.000 0.522 221 G N 0.699 109.638 108.800 0.232 0.000 2.414 221 G HA2 0.054 4.015 3.960 0.002 0.000 0.215 221 G HA3 0.054 4.015 3.960 0.002 0.000 0.215 221 G C 0.034 175.165 174.900 0.385 0.000 1.188 221 G CA 0.842 46.132 45.100 0.317 0.000 0.783 221 G HN 0.480 nan 8.290 nan 0.000 0.537 222 L N -0.310 121.025 121.223 0.187 0.000 2.436 222 L HA 0.766 5.107 4.340 0.002 0.000 0.268 222 L C -1.178 175.667 176.870 -0.041 0.000 0.974 222 L CA -1.296 53.602 54.840 0.096 0.000 0.826 222 L CB 2.256 44.198 42.059 -0.195 0.000 1.291 222 L HN 0.025 nan 8.230 nan 0.000 0.406 223 V N 5.821 125.699 119.914 -0.060 0.000 2.789 223 V HA 0.800 4.921 4.120 0.002 0.000 0.311 223 V C -1.445 174.585 176.094 -0.107 0.000 1.073 223 V CA -0.386 61.823 62.300 -0.152 0.000 0.921 223 V CB 2.432 34.036 31.823 -0.364 0.000 1.009 223 V HN 0.595 nan 8.190 nan 0.000 0.426 224 V N 7.525 127.374 119.914 -0.108 0.000 2.407 224 V HA 0.638 4.759 4.120 0.002 0.000 0.291 224 V C -0.368 175.645 176.094 -0.135 0.000 1.018 224 V CA -0.312 61.929 62.300 -0.097 0.000 0.842 224 V CB 1.310 33.085 31.823 -0.080 0.000 0.996 224 V HN 1.027 nan 8.190 nan 0.000 0.426 225 Q N 3.870 123.579 119.800 -0.151 0.000 2.418 225 Q HA 0.559 4.900 4.340 0.002 0.000 0.282 225 Q C 0.515 176.391 176.000 -0.206 0.000 1.044 225 Q CA -0.957 54.724 55.803 -0.203 0.000 0.813 225 Q CB 2.254 30.871 28.738 -0.201 0.000 1.428 225 Q HN 0.379 nan 8.270 nan 0.000 0.402 226 R N 0.846 121.183 120.500 -0.272 0.000 2.073 226 R HA 0.055 4.396 4.340 0.002 0.000 0.234 226 R C 0.412 176.606 176.300 -0.176 0.000 1.134 226 R CA 2.198 58.155 56.100 -0.238 0.000 0.952 226 R CB -0.534 29.582 30.300 -0.307 0.000 0.850 226 R HN 0.991 nan 8.270 nan 0.000 0.433 227 G N -1.434 107.261 108.800 -0.176 0.000 2.498 227 G HA2 -0.197 3.764 3.960 0.002 0.000 0.651 227 G HA3 -0.197 3.764 3.960 0.002 0.000 0.651 227 G C 0.206 175.056 174.900 -0.084 0.000 1.284 227 G CA -0.235 44.806 45.100 -0.097 0.000 0.950 227 G HN 0.164 nan 8.290 nan 0.000 0.511 228 L N 0.393 121.600 121.223 -0.026 0.000 2.201 228 L HA 0.114 4.455 4.340 0.002 0.000 0.212 228 L C 1.573 178.445 176.870 0.003 0.000 1.105 228 L CA 1.213 56.051 54.840 -0.003 0.000 0.775 228 L CB -0.328 41.748 42.059 0.028 0.000 0.913 228 L HN 0.555 nan 8.230 nan 0.000 0.440 229 E N 0.085 120.286 120.200 0.002 0.000 2.277 229 E HA 0.041 4.392 4.350 0.002 0.000 0.274 229 E C -0.548 176.056 176.600 0.006 0.000 1.022 229 E CA -0.468 55.940 56.400 0.013 0.000 0.853 229 E CB 0.993 30.707 29.700 0.023 0.000 1.086 229 E HN -0.075 nan 8.360 nan 0.000 0.397 230 D N 3.077 123.492 120.400 0.026 0.000 2.545 230 D HA 0.112 4.753 4.640 0.002 0.000 0.227 230 D C -1.084 175.230 176.300 0.023 0.000 1.150 230 D CA 0.217 54.240 54.000 0.039 0.000 1.046 230 D CB -0.405 40.425 40.800 0.051 0.000 1.098 230 D HN 0.236 nan 8.370 nan 0.000 0.502 231 L N 1.115 122.338 121.223 -0.000 0.000 2.286 231 L HA 0.673 5.014 4.340 0.002 0.000 0.265 231 L C 0.505 177.349 176.870 -0.042 0.000 1.012 231 L CA -1.814 53.015 54.840 -0.019 0.000 0.818 231 L CB 1.448 43.485 42.059 -0.037 0.000 1.337 231 L HN 0.138 nan 8.230 nan 0.000 0.438 232 A N 1.665 124.448 122.820 -0.062 0.000 2.566 232 A HA 0.216 4.537 4.320 0.002 0.000 0.245 232 A C -0.006 177.506 177.584 -0.121 0.000 1.056 232 A CA -0.039 51.948 52.037 -0.083 0.000 0.757 232 A CB -0.513 18.423 19.000 -0.107 0.000 0.979 232 A HN 0.541 nan 8.150 nan 0.000 0.508 233 L N 3.588 124.756 121.223 -0.090 0.000 2.467 233 L HA 0.223 4.564 4.340 0.002 0.000 0.270 233 L C -2.031 174.762 176.870 -0.130 0.000 1.205 233 L CA -1.651 53.122 54.840 -0.112 0.000 0.828 233 L CB -0.024 41.989 42.059 -0.076 0.000 1.101 233 L HN 0.434 nan 8.230 nan 0.000 0.479 234 P HA 0.153 nan 4.420 nan 0.000 0.271 234 P C -0.870 176.390 177.300 -0.068 0.000 1.218 234 P CA -0.160 62.871 63.100 -0.114 0.000 0.780 234 P CB 1.219 32.843 31.700 -0.127 0.000 0.901 235 S N 0.897 116.586 115.700 -0.019 0.000 2.611 235 S HA 0.445 4.916 4.470 0.002 0.000 0.268 235 S C -0.914 173.707 174.600 0.035 0.000 1.156 235 S CA -0.909 57.284 58.200 -0.011 0.000 0.817 235 S CB 0.753 63.928 63.200 -0.041 0.000 1.122 235 S HN 0.447 nan 8.310 nan 0.000 0.466 236 N N 0.098 118.807 118.700 0.017 0.000 2.648 236 N HA -0.117 4.624 4.740 0.002 0.000 0.265 236 N C -1.325 174.212 175.510 0.046 0.000 1.100 236 N CA 1.039 54.107 53.050 0.030 0.000 0.715 236 N CB -1.175 37.342 38.487 0.049 0.000 0.881 236 N HN 0.719 nan 8.380 nan 0.000 0.548 237 I N 1.058 121.640 120.570 0.019 0.000 2.498 237 I HA 0.336 4.507 4.170 0.002 0.000 0.290 237 I C -0.202 175.888 176.117 -0.045 0.000 1.032 237 I CA -0.919 60.388 61.300 0.012 0.000 1.073 237 I CB 2.052 40.078 38.000 0.043 0.000 1.251 237 I HN 0.007 nan 8.210 nan 0.000 0.426 238 L N 8.113 129.279 121.223 -0.094 0.000 2.298 238 L HA 0.584 4.925 4.340 0.002 0.000 0.284 238 L C -0.949 175.832 176.870 -0.149 0.000 1.013 238 L CA -0.016 54.761 54.840 -0.104 0.000 0.824 238 L CB 0.979 42.982 42.059 -0.093 0.000 1.221 238 L HN 0.404 nan 8.230 nan 0.000 0.418 239 I N 4.677 125.176 120.570 -0.119 0.000 2.307 239 I HA 0.296 4.467 4.170 0.002 0.000 0.287 239 I C -0.697 175.380 176.117 -0.066 0.000 1.054 239 I CA -0.272 60.954 61.300 -0.125 0.000 1.218 239 I CB 0.998 38.910 38.000 -0.147 0.000 1.398 239 I HN 0.547 nan 8.210 nan 0.000 0.475 240 D N 5.933 126.294 120.400 -0.065 0.000 2.441 240 D HA 0.573 5.214 4.640 0.002 0.000 0.231 240 D C 0.408 176.702 176.300 -0.010 0.000 1.073 240 D CA 0.524 54.503 54.000 -0.035 0.000 0.850 240 D CB 1.103 41.870 40.800 -0.056 0.000 1.062 240 D HN 0.761 nan 8.370 nan 0.000 0.524 241 G N 2.331 111.147 108.800 0.027 0.000 2.642 241 G HA2 0.362 4.324 3.960 0.002 0.000 0.231 241 G HA3 0.362 4.324 3.960 0.002 0.000 0.231 241 G C 0.568 175.499 174.900 0.051 0.000 1.338 241 G CA -0.204 44.915 45.100 0.032 0.000 0.883 241 G HN 1.629 nan 8.290 nan 0.000 0.570 242 G N -1.821 106.970 108.800 -0.015 0.000 2.681 242 G HA2 0.491 4.452 3.960 0.002 0.000 0.220 242 G HA3 0.491 4.452 3.960 0.002 0.000 0.220 242 G C 0.152 174.939 174.900 -0.188 0.000 1.353 242 G CA 1.089 46.116 45.100 -0.122 0.000 0.872 242 G HN 2.975 nan 8.290 nan 0.000 0.557 243 A N -1.075 121.459 122.820 -0.476 0.000 2.520 243 A HA 0.827 5.148 4.320 0.002 0.000 0.298 243 A C -1.410 175.760 177.584 -0.690 0.000 1.051 243 A CA -0.438 51.410 52.037 -0.315 0.000 0.690 243 A CB 1.470 20.496 19.000 0.043 0.000 1.281 243 A HN 1.721 nan 8.150 nan 0.000 0.402 244 Y N 1.601 122.062 120.300 0.269 0.000 2.373 244 Y HA 0.559 5.110 4.550 0.002 0.000 0.327 244 Y C -0.633 175.361 175.900 0.156 0.000 1.036 244 Y CA -0.659 57.548 58.100 0.178 0.000 1.265 244 Y CB 1.143 39.666 38.460 0.106 0.000 1.108 244 Y HN 0.746 nan 8.280 nan 0.000 0.471 245 Y N -1.389 118.903 120.300 -0.014 0.000 2.597 245 Y HA 0.651 5.202 4.550 0.002 0.000 0.340 245 Y C -0.267 175.597 175.900 -0.059 0.000 1.097 245 Y CA -2.490 55.472 58.100 -0.231 0.000 1.037 245 Y CB 1.358 39.311 38.460 -0.846 0.000 1.305 245 Y HN 0.371 nan 8.280 nan 0.000 0.463 246 D N 0.328 120.731 120.400 0.006 0.000 2.772 246 D HA -0.208 4.433 4.640 0.002 0.000 0.233 246 D C -1.016 175.303 176.300 0.033 0.000 1.143 246 D CA 0.955 54.979 54.000 0.040 0.000 0.700 246 D CB -1.064 39.786 40.800 0.084 0.000 1.076 246 D HN 0.699 nan 8.370 nan 0.000 0.430 247 N N -0.563 118.162 118.700 0.042 0.000 2.489 247 N HA 0.501 5.242 4.740 0.002 0.000 0.284 247 N C 1.329 176.880 175.510 0.068 0.000 1.158 247 N CA 0.149 53.238 53.050 0.064 0.000 0.965 247 N CB 1.302 39.845 38.487 0.094 0.000 1.195 247 N HN 0.069 nan 8.380 nan 0.000 0.506 248 A N 1.646 124.506 122.820 0.066 0.000 1.908 248 A HA -0.148 4.173 4.320 0.002 0.000 0.218 248 A C 1.609 179.234 177.584 0.067 0.000 1.181 248 A CA 1.356 53.429 52.037 0.060 0.000 0.627 248 A CB 0.020 19.049 19.000 0.048 0.000 0.818 248 A HN 0.612 nan 8.150 nan 0.000 0.445 249 R N -0.908 119.642 120.500 0.084 0.000 2.120 249 R HA 0.364 4.705 4.340 0.002 0.000 0.117 249 R C -0.385 175.968 176.300 0.088 0.000 1.688 249 R CA -0.497 55.656 56.100 0.088 0.000 1.540 249 R CB -0.390 29.976 30.300 0.109 0.000 1.245 249 R HN 0.305 nan 8.270 nan 0.000 0.482 250 E N -0.097 120.160 120.200 0.095 0.000 2.349 250 E HA 0.164 4.515 4.350 0.002 0.000 0.262 250 E C 0.940 177.596 176.600 0.094 0.000 1.088 250 E CA 0.049 56.498 56.400 0.081 0.000 0.899 250 E CB 0.874 30.613 29.700 0.065 0.000 1.044 250 E HN 0.639 nan 8.360 nan 0.000 0.420 251 G N 0.742 109.595 108.800 0.089 0.000 2.394 251 G HA2 -0.029 3.932 3.960 0.002 0.000 0.214 251 G HA3 -0.029 3.932 3.960 0.002 0.000 0.214 251 G C -0.045 174.890 174.900 0.057 0.000 1.176 251 G CA 0.297 45.474 45.100 0.129 0.000 0.786 251 G HN 0.295 nan 8.290 nan 0.000 0.533 252 V N 0.632 120.537 119.914 -0.015 0.000 2.569 252 V HA 0.518 4.639 4.120 0.002 0.000 0.301 252 V C -1.334 174.730 176.094 -0.050 0.000 1.044 252 V CA -0.737 61.496 62.300 -0.112 0.000 0.874 252 V CB 1.951 33.650 31.823 -0.206 0.000 1.002 252 V HN 0.240 nan 8.190 nan 0.000 0.424 253 L N 6.717 127.909 121.223 -0.052 0.000 2.333 253 L HA 0.706 5.047 4.340 0.002 0.000 0.280 253 L C -1.079 175.763 176.870 -0.046 0.000 1.004 253 L CA -0.082 54.746 54.840 -0.020 0.000 0.820 253 L CB 1.510 43.571 42.059 0.002 0.000 1.247 253 L HN 0.582 nan 8.230 nan 0.000 0.416 254 L N 5.584 126.794 121.223 -0.021 0.000 2.318 254 L HA 0.564 4.905 4.340 0.002 0.000 0.277 254 L C -0.528 176.319 176.870 -0.039 0.000 1.008 254 L CA -0.529 54.283 54.840 -0.046 0.000 0.846 254 L CB 1.332 43.368 42.059 -0.038 0.000 1.220 254 L HN 0.603 nan 8.230 nan 0.000 0.423 255 K N 4.950 125.275 120.400 -0.124 0.000 2.426 255 K HA 0.555 4.876 4.320 0.002 0.000 0.254 255 K C -0.096 176.250 176.600 -0.423 0.000 0.936 255 K CA -0.646 55.493 56.287 -0.246 0.000 0.801 255 K CB 1.354 33.685 32.500 -0.282 0.000 1.139 255 K HN 0.557 nan 8.250 nan 0.000 0.424 256 M N 2.045 121.318 119.600 -0.545 0.000 2.516 256 M HA -0.235 4.246 4.480 0.002 0.000 0.183 256 M C -0.585 175.483 176.300 -0.388 0.000 0.928 256 M CA 0.955 55.823 55.300 -0.719 0.000 0.573 256 M CB -1.693 30.231 32.600 -1.127 0.000 1.126 256 M HN 0.853 nan 8.290 nan 0.000 0.859 257 T N -1.087 113.338 114.554 -0.214 0.000 2.731 257 T HA 0.859 5.211 4.350 0.002 0.000 0.300 257 T C -1.005 173.659 174.700 -0.061 0.000 1.283 257 T CA 0.215 62.238 62.100 -0.128 0.000 1.005 257 T CB 1.986 70.781 68.868 -0.123 0.000 1.420 257 T HN 0.710 nan 8.240 nan 0.000 0.503 258 S N 0.207 115.880 115.700 -0.045 0.000 2.615 258 S HA 0.564 5.035 4.470 0.002 0.000 0.269 258 S C -1.554 173.031 174.600 -0.024 0.000 1.161 258 S CA -0.315 57.871 58.200 -0.023 0.000 0.817 258 S CB 1.085 64.277 63.200 -0.013 0.000 1.131 258 S HN 0.902 nan 8.310 nan 0.000 0.467 259 D N 0.195 120.585 120.400 -0.017 0.000 2.735 259 D HA -0.080 4.561 4.640 0.002 0.000 0.235 259 D C -0.685 175.605 176.300 -0.016 0.000 1.175 259 D CA 1.037 55.028 54.000 -0.015 0.000 0.683 259 D CB -1.211 39.578 40.800 -0.017 0.000 1.008 259 D HN 0.561 nan 8.370 nan 0.000 0.416 260 I N 0.297 120.856 120.570 -0.019 0.000 2.474 260 I HA 0.382 4.553 4.170 0.002 0.000 0.294 260 I C 0.648 176.750 176.117 -0.026 0.000 1.005 260 I CA -0.311 60.973 61.300 -0.026 0.000 1.113 260 I CB 1.960 39.938 38.000 -0.036 0.000 1.289 260 I HN -0.132 nan 8.210 nan 0.000 0.436 261 T N 6.610 121.145 114.554 -0.033 0.000 2.809 261 T HA 0.488 4.839 4.350 0.002 0.000 0.284 261 T C -0.587 174.088 174.700 -0.040 0.000 0.992 261 T CA -0.362 61.720 62.100 -0.029 0.000 0.957 261 T CB 1.495 70.347 68.868 -0.025 0.000 0.942 261 T HN 0.340 nan 8.240 nan 0.000 0.439 262 L N 5.486 126.689 121.223 -0.032 0.000 2.298 262 L HA 0.601 4.943 4.340 0.002 0.000 0.284 262 L C -0.434 176.433 176.870 -0.006 0.000 1.013 262 L CA -0.070 54.749 54.840 -0.035 0.000 0.824 262 L CB 0.890 42.922 42.059 -0.046 0.000 1.221 262 L HN 0.740 nan 8.230 nan 0.000 0.418 263 Q N 3.013 122.814 119.800 0.002 0.000 2.416 263 Q HA 0.509 4.850 4.340 0.002 0.000 0.281 263 Q C -0.704 175.315 176.000 0.032 0.000 1.067 263 Q CA -0.941 54.872 55.803 0.016 0.000 0.809 263 Q CB 1.348 30.088 28.738 0.003 0.000 1.418 263 Q HN 0.577 nan 8.270 nan 0.000 0.411 264 N N -1.164 117.557 118.700 0.035 0.000 2.721 264 N HA -0.216 4.525 4.740 0.002 0.000 0.249 264 N C -1.149 174.398 175.510 0.062 0.000 1.072 264 N CA 1.402 54.475 53.050 0.038 0.000 0.710 264 N CB -1.397 37.101 38.487 0.019 0.000 0.993 264 N HN 0.787 nan 8.380 nan 0.000 0.547 265 A N -0.300 122.578 122.820 0.098 0.000 2.330 265 A HA 0.555 4.876 4.320 0.002 0.000 0.329 265 A C -0.311 177.370 177.584 0.161 0.000 1.135 265 A CA -0.612 51.516 52.037 0.152 0.000 0.817 265 A CB 1.605 20.768 19.000 0.271 0.000 1.269 265 A HN 0.110 nan 8.150 nan 0.000 0.469 266 D N 1.349 121.849 120.400 0.167 0.000 2.303 266 D HA 0.529 5.170 4.640 0.002 0.000 0.236 266 D C -1.179 175.279 176.300 0.263 0.000 1.068 266 D CA 0.053 54.179 54.000 0.211 0.000 0.830 266 D CB 0.737 41.641 40.800 0.174 0.000 1.109 266 D HN 0.382 nan 8.370 nan 0.000 0.496 267 I N 5.811 126.526 120.570 0.241 0.000 2.439 267 I HA 0.256 4.427 4.170 0.002 0.000 0.283 267 I C -0.182 175.950 176.117 0.024 0.000 1.023 267 I CA -0.680 60.732 61.300 0.185 0.000 1.100 267 I CB 1.458 39.569 38.000 0.184 0.000 1.238 267 I HN 0.391 nan 8.210 nan 0.000 0.445 268 H N 3.067 122.072 119.070 -0.107 0.000 2.990 268 H HA 0.430 4.987 4.556 0.002 0.000 0.336 268 H C 0.551 175.880 175.328 0.002 0.000 1.306 268 H CA -0.548 55.345 56.048 -0.258 0.000 1.118 268 H CB 1.553 30.900 29.762 -0.691 0.000 1.856 268 H HN 0.638 nan 8.280 nan 0.000 0.538 269 G N 0.968 109.811 108.800 0.072 0.000 2.180 269 G HA2 -0.313 3.648 3.960 0.002 0.000 0.263 269 G HA3 -0.313 3.648 3.960 0.002 0.000 0.263 269 G C -0.210 174.725 174.900 0.060 0.000 0.989 269 G CA 0.459 45.610 45.100 0.085 0.000 0.692 269 G HN 0.826 nan 8.290 nan 0.000 0.526 270 N N 0.230 118.959 118.700 0.049 0.000 2.503 270 N HA 0.350 5.091 4.740 0.002 0.000 0.267 270 N C 1.631 177.177 175.510 0.060 0.000 1.214 270 N CA 0.488 53.573 53.050 0.059 0.000 0.959 270 N CB 0.957 39.484 38.487 0.067 0.000 1.142 270 N HN 0.186 nan 8.380 nan 0.000 0.455 271 G N 0.927 109.764 108.800 0.061 0.000 2.446 271 G HA2 -0.171 3.790 3.960 0.002 0.000 0.217 271 G HA3 -0.171 3.790 3.960 0.002 0.000 0.217 271 G C 0.802 175.735 174.900 0.055 0.000 1.168 271 G CA 0.786 45.920 45.100 0.057 0.000 0.771 271 G HN 0.492 nan 8.290 nan 0.000 0.551 272 S N -0.535 115.200 115.700 0.058 0.000 2.626 272 S HA 0.489 4.960 4.470 0.002 0.000 0.243 272 S C 0.600 175.232 174.600 0.054 0.000 1.116 272 S CA -0.587 57.645 58.200 0.053 0.000 1.089 272 S CB 0.518 63.750 63.200 0.052 0.000 1.180 272 S HN 0.244 nan 8.310 nan 0.000 0.523 273 S N 0.952 116.681 115.700 0.050 0.000 2.579 273 S HA 0.316 4.787 4.470 0.002 0.000 0.275 273 S C 1.545 176.178 174.600 0.056 0.000 1.345 273 S CA -0.157 58.075 58.200 0.052 0.000 1.031 273 S CB 0.684 63.908 63.200 0.041 0.000 0.892 273 S HN 0.773 nan 8.310 nan 0.000 0.529 274 G N 1.146 109.982 108.800 0.060 0.000 2.414 274 G HA2 0.045 4.007 3.960 0.002 0.000 0.215 274 G HA3 0.045 4.007 3.960 0.002 0.000 0.215 274 G C 0.100 175.033 174.900 0.055 0.000 1.188 274 G CA 0.568 45.707 45.100 0.065 0.000 0.783 274 G HN 0.546 nan 8.290 nan 0.000 0.537 275 V N -0.181 119.760 119.914 0.045 0.000 2.638 275 V HA 0.592 4.713 4.120 0.002 0.000 0.306 275 V C -0.480 175.627 176.094 0.023 0.000 1.052 275 V CA -0.934 61.381 62.300 0.025 0.000 0.885 275 V CB 2.042 33.879 31.823 0.024 0.000 0.999 275 V HN 0.324 nan 8.190 nan 0.000 0.424 276 R N 3.202 123.711 120.500 0.016 0.000 2.476 276 R HA 0.727 5.068 4.340 0.002 0.000 0.305 276 R C -1.884 174.435 176.300 0.032 0.000 0.965 276 R CA -0.415 55.694 56.100 0.014 0.000 0.867 276 R CB 2.050 32.354 30.300 0.007 0.000 1.176 276 R HN 0.542 nan 8.270 nan 0.000 0.447 277 V N 5.708 125.646 119.914 0.040 0.000 2.333 277 V HA 0.276 4.397 4.120 0.002 0.000 0.274 277 V C -0.979 175.201 176.094 0.144 0.000 1.028 277 V CA -0.577 61.765 62.300 0.070 0.000 0.851 277 V CB 1.086 32.942 31.823 0.055 0.000 1.000 277 V HN 0.586 nan 8.190 nan 0.000 0.456 278 Y N 3.748 124.053 120.300 0.009 0.000 2.686 278 Y HA 0.584 5.135 4.550 0.002 0.000 0.331 278 Y C 0.710 176.628 175.900 0.031 0.000 0.996 278 Y CA -0.983 57.148 58.100 0.052 0.000 1.293 278 Y CB 1.072 39.576 38.460 0.074 0.000 1.092 278 Y HN 0.882 nan 8.280 nan 0.000 0.524 279 G N 3.615 112.582 108.800 0.278 0.000 2.385 279 G HA2 0.176 4.137 3.960 0.002 0.000 0.294 279 G HA3 0.176 4.137 3.960 0.002 0.000 0.294 279 G C -0.428 174.493 174.900 0.037 0.000 1.070 279 G CA 0.307 45.492 45.100 0.141 0.000 1.172 279 G HN 1.184 nan 8.290 nan 0.000 0.516 280 A N 0.659 123.522 122.820 0.071 0.000 2.539 280 A HA 0.920 5.241 4.320 0.002 0.000 0.296 280 A C -0.334 177.284 177.584 0.056 0.000 1.073 280 A CA -0.609 51.448 52.037 0.034 0.000 0.700 280 A CB 1.486 20.487 19.000 0.002 0.000 1.296 280 A HN 0.663 nan 8.150 nan 0.000 0.405 281 Q N 0.564 120.388 119.800 0.039 0.000 2.413 281 Q HA 0.477 4.818 4.340 0.002 0.000 0.276 281 Q C -1.352 174.657 176.000 0.015 0.000 1.099 281 Q CA -0.956 54.868 55.803 0.035 0.000 0.814 281 Q CB 1.956 30.713 28.738 0.032 0.000 1.379 281 Q HN 0.728 nan 8.270 nan 0.000 0.436 282 D N 0.240 120.648 120.400 0.013 0.000 2.723 282 D HA -0.134 4.508 4.640 0.002 0.000 0.236 282 D C -0.829 175.474 176.300 0.005 0.000 1.138 282 D CA 0.539 54.541 54.000 0.004 0.000 0.676 282 D CB -1.219 39.576 40.800 -0.009 0.000 1.069 282 D HN 0.157 nan 8.370 nan 0.000 0.430 283 V N 0.777 120.699 119.914 0.013 0.000 2.509 283 V HA 0.189 4.310 4.120 0.002 0.000 0.284 283 V C 0.690 176.790 176.094 0.011 0.000 1.047 283 V CA -0.189 62.115 62.300 0.007 0.000 0.952 283 V CB 1.920 33.749 31.823 0.010 0.000 0.988 283 V HN 0.039 nan 8.190 nan 0.000 0.469 284 Q N 4.686 124.488 119.800 0.003 0.000 2.333 284 Q HA 0.582 4.923 4.340 0.002 0.000 0.268 284 Q C -1.107 174.895 176.000 0.004 0.000 1.007 284 Q CA -0.373 55.434 55.803 0.006 0.000 0.810 284 Q CB 2.544 31.283 28.738 0.003 0.000 1.264 284 Q HN 0.641 nan 8.270 nan 0.000 0.452 285 I N 4.838 125.415 120.570 0.012 0.000 2.412 285 I HA 0.289 4.460 4.170 0.002 0.000 0.279 285 I C -0.851 175.277 176.117 0.019 0.000 1.063 285 I CA -0.309 61.000 61.300 0.014 0.000 1.193 285 I CB 0.470 38.482 38.000 0.020 0.000 1.370 285 I HN 0.355 nan 8.210 nan 0.000 0.479 286 L N 4.821 126.053 121.223 0.016 0.000 2.322 286 L HA 0.491 4.832 4.340 0.002 0.000 0.281 286 L C -0.134 176.749 176.870 0.022 0.000 1.014 286 L CA -0.955 53.895 54.840 0.017 0.000 0.815 286 L CB 1.227 43.292 42.059 0.010 0.000 1.247 286 L HN 0.477 nan 8.230 nan 0.000 0.421 287 D N 1.761 122.175 120.400 0.023 0.000 2.740 287 D HA -0.188 4.453 4.640 0.002 0.000 0.231 287 D C -0.371 175.951 176.300 0.037 0.000 1.194 287 D CA 0.907 54.922 54.000 0.025 0.000 0.673 287 D CB -0.891 39.919 40.800 0.017 0.000 0.995 287 D HN 0.604 nan 8.370 nan 0.000 0.411 288 N N 0.580 119.309 118.700 0.050 0.000 2.432 288 N HA 0.345 5.087 4.740 0.002 0.000 0.292 288 N C -0.041 175.522 175.510 0.089 0.000 1.193 288 N CA -0.537 52.558 53.050 0.074 0.000 0.878 288 N CB 1.282 39.819 38.487 0.082 0.000 1.252 288 N HN 0.017 nan 8.380 nan 0.000 0.520 289 Q N 1.465 121.341 119.800 0.127 0.000 2.506 289 Q HA 0.456 4.798 4.340 0.002 0.000 0.242 289 Q C -1.129 175.049 176.000 0.297 0.000 1.060 289 Q CA -0.138 55.770 55.803 0.176 0.000 0.826 289 Q CB -0.006 28.822 28.738 0.151 0.000 1.169 289 Q HN 0.472 nan 8.270 nan 0.000 0.521 290 I N 4.966 125.679 120.570 0.237 0.000 2.330 290 I HA 0.387 4.558 4.170 0.002 0.000 0.286 290 I C -0.574 175.686 176.117 0.239 0.000 1.025 290 I CA -0.782 60.635 61.300 0.194 0.000 1.197 290 I CB 0.310 38.385 38.000 0.125 0.000 1.358 290 I HN 0.669 nan 8.210 nan 0.000 0.467 291 H N 2.671 121.808 119.070 0.110 0.000 3.046 291 H HA 0.404 4.961 4.556 0.002 0.000 0.361 291 H C -0.870 174.532 175.328 0.124 0.000 1.235 291 H CA -1.110 54.992 56.048 0.090 0.000 1.146 291 H CB 1.256 31.044 29.762 0.044 0.000 1.859 291 H HN 0.442 nan 8.280 nan 0.000 0.548 292 D N 0.802 121.293 120.400 0.152 0.000 2.689 292 D HA -0.200 4.441 4.640 0.002 0.000 0.237 292 D C -0.484 175.861 176.300 0.074 0.000 1.148 292 D CA 0.739 54.806 54.000 0.112 0.000 0.656 292 D CB -0.784 40.111 40.800 0.158 0.000 1.050 292 D HN 0.644 nan 8.370 nan 0.000 0.426 293 N N -0.152 118.587 118.700 0.065 0.000 2.752 293 N HA 0.503 5.244 4.740 0.002 0.000 0.316 293 N C 0.846 176.392 175.510 0.060 0.000 1.343 293 N CA 0.218 53.304 53.050 0.059 0.000 0.875 293 N CB 0.216 38.737 38.487 0.057 0.000 1.120 293 N HN 0.167 nan 8.380 nan 0.000 0.562 294 A N 0.077 122.931 122.820 0.057 0.000 2.745 294 A HA -0.185 4.136 4.320 0.002 0.000 0.296 294 A C 1.155 178.768 177.584 0.048 0.000 1.500 294 A CA 0.627 52.695 52.037 0.052 0.000 0.766 294 A CB -1.675 17.355 19.000 0.050 0.000 1.030 294 A HN 0.536 nan 8.150 nan 0.000 0.489 295 Q N -1.585 118.246 119.800 0.052 0.000 2.297 295 Q HA 0.133 4.474 4.340 0.002 0.000 0.204 295 Q C 1.919 177.946 176.000 0.044 0.000 0.962 295 Q CA 1.603 57.436 55.803 0.051 0.000 0.879 295 Q CB -0.102 28.671 28.738 0.058 0.000 0.947 295 Q HN 1.431 nan 8.270 nan 0.000 0.462 296 A N -1.079 121.767 122.820 0.044 0.000 2.508 296 A HA 0.635 4.956 4.320 0.002 0.000 0.250 296 A C 0.394 178.000 177.584 0.036 0.000 1.208 296 A CA 0.440 52.500 52.037 0.039 0.000 0.960 296 A CB 0.665 19.690 19.000 0.041 0.000 1.099 296 A HN 0.138 nan 8.150 nan 0.000 0.542 297 A N -1.035 121.807 122.820 0.037 0.000 2.612 297 A HA 0.687 5.008 4.320 0.002 0.000 0.293 297 A C -0.309 177.296 177.584 0.034 0.000 1.075 297 A CA 0.032 52.090 52.037 0.034 0.000 0.680 297 A CB 0.246 19.268 19.000 0.036 0.000 1.279 297 A HN 1.343 nan 8.150 nan 0.000 0.411 298 A N 1.006 123.845 122.820 0.031 0.000 2.666 298 A HA 0.536 4.857 4.320 0.002 0.000 0.301 298 A C 0.284 177.895 177.584 0.045 0.000 1.470 298 A CA 0.429 52.484 52.037 0.029 0.000 1.159 298 A CB -1.426 17.587 19.000 0.021 0.000 1.116 298 A HN 2.207 nan 8.150 nan 0.000 0.548 299 V N -0.405 119.541 119.914 0.053 0.000 3.160 299 V HA 0.830 4.951 4.120 0.002 0.000 0.310 299 V C -2.999 173.153 176.094 0.096 0.000 1.181 299 V CA -2.496 59.849 62.300 0.075 0.000 1.047 299 V CB 2.212 34.069 31.823 0.056 0.000 1.068 299 V HN 0.483 nan 8.190 nan 0.000 0.441 300 P HA 0.374 nan 4.420 nan 0.000 0.278 300 P C 0.068 177.430 177.300 0.104 0.000 1.258 300 P CA -0.043 63.151 63.100 0.157 0.000 0.811 300 P CB 1.375 33.200 31.700 0.208 0.000 1.063 301 E N -0.196 120.067 120.200 0.104 0.000 2.106 301 E HA 0.005 4.356 4.350 0.002 0.000 0.192 301 E C 0.209 176.855 176.600 0.075 0.000 0.984 301 E CA 1.212 57.664 56.400 0.086 0.000 0.806 301 E CB -0.098 29.657 29.700 0.092 0.000 0.750 301 E HN 0.222 nan 8.360 nan 0.000 0.458 302 V N 1.930 121.889 119.914 0.075 0.000 2.482 302 V HA 0.223 4.344 4.120 0.002 0.000 0.295 302 V C -0.792 175.328 176.094 0.043 0.000 1.026 302 V CA -0.820 61.513 62.300 0.055 0.000 0.856 302 V CB 1.890 33.744 31.823 0.052 0.000 1.001 302 V HN 0.012 nan 8.190 nan 0.000 0.424 303 L N 6.890 128.128 121.223 0.026 0.000 2.322 303 L HA 0.722 5.063 4.340 0.002 0.000 0.281 303 L C -0.949 175.920 176.870 -0.001 0.000 1.014 303 L CA -0.046 54.796 54.840 0.004 0.000 0.815 303 L CB 1.442 43.490 42.059 -0.017 0.000 1.247 303 L HN 0.557 nan 8.230 nan 0.000 0.421 304 L N 6.082 127.305 121.223 0.001 0.000 2.349 304 L HA 0.658 4.999 4.340 0.002 0.000 0.278 304 L C -0.619 176.268 176.870 0.028 0.000 0.996 304 L CA -0.499 54.357 54.840 0.026 0.000 0.825 304 L CB 1.613 43.697 42.059 0.042 0.000 1.243 304 L HN 0.763 nan 8.230 nan 0.000 0.412 305 Q N 1.560 121.391 119.800 0.051 0.000 2.590 305 Q HA 0.622 4.963 4.340 0.002 0.000 0.295 305 Q C -1.495 174.621 176.000 0.192 0.000 0.973 305 Q CA -0.958 54.890 55.803 0.076 0.000 0.768 305 Q CB 2.059 30.778 28.738 -0.032 0.000 1.479 305 Q HN 0.427 nan 8.270 nan 0.000 0.419 306 S N 0.377 116.191 115.700 0.191 0.000 2.654 306 S HA 0.595 5.067 4.470 0.002 0.000 0.283 306 S C -1.341 173.362 174.600 0.173 0.000 1.180 306 S CA -0.590 57.702 58.200 0.154 0.000 1.021 306 S CB 0.547 63.794 63.200 0.079 0.000 1.018 306 S HN 0.452 nan 8.310 nan 0.000 0.532 307 F N 2.353 122.216 119.950 -0.145 0.000 2.402 307 F HA 0.319 4.847 4.527 0.002 0.000 0.355 307 F C -0.276 175.297 175.800 -0.377 0.000 1.123 307 F CA -0.909 56.919 58.000 -0.287 0.000 1.021 307 F CB 0.836 39.536 39.000 -0.501 0.000 1.160 307 F HN 0.405 nan 8.300 nan 0.000 0.451 308 D N 4.428 124.351 120.400 -0.795 0.000 2.365 308 D HA 0.100 4.741 4.640 0.002 0.000 0.237 308 D C -0.374 175.731 176.300 -0.325 0.000 1.190 308 D CA 0.222 53.951 54.000 -0.451 0.000 0.867 308 D CB 0.905 41.622 40.800 -0.138 0.000 1.050 308 D HN 0.660 nan 8.370 nan 0.000 0.491 309 D N 1.615 122.056 120.400 0.068 0.000 2.535 309 D HA -0.002 4.640 4.640 0.002 0.000 0.229 309 D C 1.492 177.883 176.300 0.153 0.000 1.238 309 D CA 0.228 54.369 54.000 0.235 0.000 0.824 309 D CB 0.462 41.613 40.800 0.586 0.000 1.045 309 D HN 0.378 nan 8.370 nan 0.000 0.500 310 T N -2.615 112.009 114.554 0.115 0.000 2.849 310 T HA -0.123 4.228 4.350 0.002 0.000 0.270 310 T C 1.656 176.397 174.700 0.067 0.000 1.066 310 T CA 1.056 63.212 62.100 0.093 0.000 1.130 310 T CB -0.107 68.824 68.868 0.105 0.000 0.864 310 T HN 0.100 nan 8.240 nan 0.000 0.481 311 A N 0.694 123.552 122.820 0.062 0.000 2.423 311 A HA 0.710 5.031 4.320 0.002 0.000 0.246 311 A C 1.209 178.830 177.584 0.061 0.000 1.278 311 A CA -0.013 52.053 52.037 0.050 0.000 0.903 311 A CB -0.337 18.684 19.000 0.035 0.000 0.997 311 A HN 0.642 nan 8.150 nan 0.000 0.510 312 G N -2.240 106.613 108.800 0.089 0.000 2.828 312 G HA2 0.468 4.429 3.960 0.002 0.000 0.244 312 G HA3 0.468 4.429 3.960 0.002 0.000 0.244 312 G C 1.167 176.123 174.900 0.093 0.000 1.365 312 G CA 0.187 45.350 45.100 0.106 0.000 1.041 312 G HN 0.452 nan 8.290 nan 0.000 0.560 313 A N -0.517 122.360 122.820 0.095 0.000 1.940 313 A HA -0.068 4.253 4.320 0.002 0.000 0.219 313 A C 2.549 180.178 177.584 0.076 0.000 1.176 313 A CA 3.127 55.209 52.037 0.074 0.000 0.631 313 A CB -0.759 18.279 19.000 0.064 0.000 0.814 313 A HN 1.218 nan 8.150 nan 0.000 0.446 314 S N -2.283 113.481 115.700 0.108 0.000 2.486 314 S HA 0.361 4.832 4.470 0.002 0.000 0.220 314 S C 1.513 176.139 174.600 0.044 0.000 1.011 314 S CA 1.131 59.382 58.200 0.085 0.000 0.921 314 S CB -0.422 62.861 63.200 0.138 0.000 0.785 314 S HN 1.955 nan 8.310 nan 0.000 0.517 315 G N 0.931 109.768 108.800 0.062 0.000 2.225 315 G HA2 -0.220 3.741 3.960 0.002 0.000 0.267 315 G HA3 -0.220 3.741 3.960 0.002 0.000 0.267 315 G C 0.078 174.987 174.900 0.014 0.000 1.024 315 G CA 0.620 45.745 45.100 0.041 0.000 0.784 315 G HN 0.657 nan 8.290 nan 0.000 0.507 316 T N -0.645 113.900 114.554 -0.014 0.000 2.888 316 T HA 0.506 4.857 4.350 0.002 0.000 0.284 316 T C -0.780 173.870 174.700 -0.083 0.000 1.017 316 T CA -0.434 61.579 62.100 -0.146 0.000 1.022 316 T CB 1.829 70.421 68.868 -0.459 0.000 1.013 316 T HN 0.304 nan 8.240 nan 0.000 0.465 317 Y N 2.682 122.882 120.300 -0.167 0.000 2.434 317 Y HA 0.403 4.954 4.550 0.002 0.000 0.341 317 Y C -1.054 174.807 175.900 -0.066 0.000 0.965 317 Y CA -1.126 56.949 58.100 -0.041 0.000 1.205 317 Y CB 0.143 38.592 38.460 -0.018 0.000 1.121 317 Y HN 0.590 nan 8.280 nan 0.000 0.507 318 Y N 4.280 124.498 120.300 -0.137 0.000 2.624 318 Y HA 0.160 4.712 4.550 0.002 0.000 0.354 318 Y C 0.818 176.675 175.900 -0.072 0.000 1.051 318 Y CA -0.238 57.833 58.100 -0.048 0.000 1.377 318 Y CB 0.093 38.541 38.460 -0.020 0.000 1.168 318 Y HN 0.483 nan 8.280 nan 0.000 0.525 319 T N 2.578 117.237 114.554 0.176 0.000 2.832 319 T HA 0.122 4.473 4.350 0.002 0.000 0.296 319 T C 0.413 175.216 174.700 0.172 0.000 0.968 319 T CA -0.479 61.752 62.100 0.218 0.000 1.107 319 T CB 0.426 69.444 68.868 0.251 0.000 0.916 319 T HN 0.464 nan 8.240 nan 0.000 0.517 320 T N 5.237 119.891 114.554 0.167 0.000 2.761 320 T HA 0.493 4.844 4.350 0.002 0.000 0.296 320 T C -0.132 174.652 174.700 0.140 0.000 0.934 320 T CA -0.254 61.930 62.100 0.141 0.000 1.091 320 T CB -0.158 68.792 68.868 0.137 0.000 0.896 320 T HN 0.322 nan 8.240 nan 0.000 0.515 321 L N 3.569 124.861 121.223 0.114 0.000 2.409 321 L HA 0.507 4.848 4.340 0.002 0.000 0.262 321 L C 0.005 176.927 176.870 0.086 0.000 0.992 321 L CA -1.289 53.621 54.840 0.118 0.000 0.817 321 L CB 1.735 43.837 42.059 0.072 0.000 1.350 321 L HN 0.528 nan 8.230 nan 0.000 0.411 322 N N 0.439 119.213 118.700 0.123 0.000 2.756 322 N HA -0.128 4.613 4.740 0.002 0.000 0.248 322 N C -0.583 174.970 175.510 0.072 0.000 1.062 322 N CA 0.811 53.915 53.050 0.090 0.000 0.696 322 N CB -1.125 37.368 38.487 0.011 0.000 0.946 322 N HN 0.679 nan 8.380 nan 0.000 0.548 323 T N 0.948 115.554 114.554 0.086 0.000 2.728 323 T HA 0.221 4.572 4.350 0.002 0.000 0.296 323 T C 0.910 175.644 174.700 0.057 0.000 0.940 323 T CA -0.437 61.700 62.100 0.062 0.000 1.013 323 T CB 1.696 70.602 68.868 0.062 0.000 0.912 323 T HN 0.179 nan 8.240 nan 0.000 0.484 324 R N 4.061 124.587 120.500 0.042 0.000 2.255 324 R HA 0.504 4.845 4.340 0.002 0.000 0.326 324 R C -1.012 175.306 176.300 0.031 0.000 0.986 324 R CA -0.545 55.578 56.100 0.038 0.000 0.847 324 R CB 0.321 30.640 30.300 0.031 0.000 1.111 324 R HN 0.618 nan 8.270 nan 0.000 0.452 325 I N 4.277 124.866 120.570 0.031 0.000 2.437 325 I HA 0.275 4.446 4.170 0.002 0.000 0.279 325 I C -0.618 175.514 176.117 0.026 0.000 1.028 325 I CA -0.375 60.942 61.300 0.028 0.000 1.142 325 I CB 1.638 39.656 38.000 0.030 0.000 1.266 325 I HN 0.638 nan 8.210 nan 0.000 0.461 326 E N 4.645 124.859 120.200 0.023 0.000 2.292 326 E HA 0.548 4.899 4.350 0.002 0.000 0.272 326 E C 0.537 177.149 176.600 0.019 0.000 0.881 326 E CA -0.349 56.063 56.400 0.020 0.000 0.754 326 E CB 1.980 31.691 29.700 0.018 0.000 1.201 326 E HN 0.710 nan 8.360 nan 0.000 0.425 327 G N 3.253 112.064 108.800 0.018 0.000 2.148 327 G HA2 -0.257 3.704 3.960 0.002 0.000 0.254 327 G HA3 -0.257 3.704 3.960 0.002 0.000 0.254 327 G C -0.217 174.695 174.900 0.021 0.000 0.981 327 G CA 0.235 45.344 45.100 0.016 0.000 0.670 327 G HN 0.565 nan 8.290 nan 0.000 0.528 328 N N 0.351 119.067 118.700 0.027 0.000 2.513 328 N HA 0.443 5.184 4.740 0.002 0.000 0.274 328 N C -0.353 175.178 175.510 0.035 0.000 1.189 328 N CA 0.375 53.447 53.050 0.036 0.000 0.975 328 N CB 0.991 39.505 38.487 0.045 0.000 1.157 328 N HN 0.100 nan 8.380 nan 0.000 0.465 329 T N 1.864 116.442 114.554 0.041 0.000 2.772 329 T HA 0.535 4.886 4.350 0.002 0.000 0.288 329 T C 0.181 174.917 174.700 0.060 0.000 0.994 329 T CA -0.382 61.738 62.100 0.032 0.000 0.951 329 T CB 0.305 69.177 68.868 0.007 0.000 0.933 329 T HN 0.262 nan 8.240 nan 0.000 0.447 330 I N 3.293 123.898 120.570 0.059 0.000 2.466 330 I HA 0.531 4.702 4.170 0.002 0.000 0.289 330 I C -0.105 176.058 176.117 0.076 0.000 1.026 330 I CA -0.747 60.605 61.300 0.085 0.000 1.078 330 I CB 2.006 40.053 38.000 0.079 0.000 1.249 330 I HN 0.628 nan 8.210 nan 0.000 0.429 331 S N 3.427 119.191 115.700 0.106 0.000 2.575 331 S HA 0.800 5.271 4.470 0.002 0.000 0.278 331 S C -0.359 174.306 174.600 0.109 0.000 1.139 331 S CA -0.744 57.508 58.200 0.085 0.000 0.954 331 S CB 1.795 65.030 63.200 0.059 0.000 1.054 331 S HN 0.766 nan 8.310 nan 0.000 0.483 332 G N 1.483 110.329 108.800 0.077 0.000 2.537 332 G HA2 0.637 4.598 3.960 0.002 0.000 0.297 332 G HA3 0.637 4.598 3.960 0.002 0.000 0.297 332 G C 0.155 175.096 174.900 0.067 0.000 1.310 332 G CA -0.245 44.899 45.100 0.073 0.000 1.027 332 G HN 1.286 nan 8.290 nan 0.000 0.505 333 S N -1.704 114.031 115.700 0.058 0.000 2.677 333 S HA 0.576 5.047 4.470 0.002 0.000 0.290 333 S C 1.703 176.322 174.600 0.033 0.000 1.124 333 S CA 0.358 58.589 58.200 0.051 0.000 1.017 333 S CB 1.159 64.392 63.200 0.055 0.000 1.215 333 S HN 1.256 nan 8.310 nan 0.000 0.524 334 A N 0.812 123.649 122.820 0.027 0.000 2.067 334 A HA -0.021 4.300 4.320 0.002 0.000 0.219 334 A C 1.755 179.344 177.584 0.009 0.000 1.158 334 A CA 1.161 53.207 52.037 0.016 0.000 0.661 334 A CB -0.949 18.061 19.000 0.016 0.000 0.801 334 A HN 0.784 nan 8.150 nan 0.000 0.452 335 N N 0.125 118.835 118.700 0.017 0.000 2.356 335 N HA 0.017 4.758 4.740 0.002 0.000 0.178 335 N C -0.101 175.414 175.510 0.009 0.000 1.075 335 N CA 0.222 53.279 53.050 0.012 0.000 0.889 335 N CB 0.033 38.534 38.487 0.022 0.000 0.999 335 N HN 0.216 nan 8.380 nan 0.000 0.464 336 S N 1.475 117.186 115.700 0.017 0.000 2.670 336 S HA -0.019 4.452 4.470 0.002 0.000 0.308 336 S C 1.698 176.287 174.600 -0.019 0.000 1.232 336 S CA 0.020 58.234 58.200 0.023 0.000 1.126 336 S CB 0.581 63.805 63.200 0.040 0.000 0.897 336 S HN 0.430 nan 8.310 nan 0.000 0.508 337 T N 1.642 116.180 114.554 -0.026 0.000 2.701 337 T HA -0.022 4.329 4.350 0.002 0.000 0.263 337 T C 0.272 174.760 174.700 -0.353 0.000 1.040 337 T CA 0.862 62.853 62.100 -0.182 0.000 1.147 337 T CB -0.384 68.422 68.868 -0.104 0.000 0.865 337 T HN 0.534 nan 8.240 nan 0.000 0.426 338 Y N -0.694 119.624 120.300 0.029 0.000 2.634 338 Y HA 0.686 5.237 4.550 0.002 0.000 0.340 338 Y C 1.558 177.476 175.900 0.030 0.000 1.058 338 Y CA -0.961 57.156 58.100 0.028 0.000 1.081 338 Y CB 1.195 39.672 38.460 0.029 0.000 1.295 338 Y HN 0.040 nan 8.280 nan 0.000 0.487 339 G N 0.455 109.380 108.800 0.209 0.000 2.404 339 G HA2 0.122 4.083 3.960 0.002 0.000 0.213 339 G HA3 0.122 4.083 3.960 0.002 0.000 0.213 339 G C 0.079 175.052 174.900 0.121 0.000 1.189 339 G CA 0.471 45.649 45.100 0.129 0.000 0.796 339 G HN 0.413 nan 8.290 nan 0.000 0.532 340 I N -0.111 120.527 120.570 0.114 0.000 2.533 340 I HA 0.373 4.544 4.170 0.002 0.000 0.290 340 I C -0.991 175.121 176.117 -0.009 0.000 1.056 340 I CA -0.593 60.740 61.300 0.057 0.000 1.057 340 I CB 2.507 40.527 38.000 0.034 0.000 1.240 340 I HN 0.132 nan 8.210 nan 0.000 0.423 341 Q N 5.918 125.687 119.800 -0.053 0.000 2.305 341 Q HA 0.443 4.784 4.340 0.002 0.000 0.271 341 Q C -1.572 174.377 176.000 -0.085 0.000 1.046 341 Q CA -0.663 55.024 55.803 -0.192 0.000 0.798 341 Q CB 2.564 31.093 28.738 -0.349 0.000 1.286 341 Q HN 0.607 nan 8.270 nan 0.000 0.435 342 E N 2.646 122.818 120.200 -0.047 0.000 2.204 342 E HA 0.392 4.743 4.350 0.002 0.000 0.276 342 E C -0.639 176.013 176.600 0.087 0.000 0.974 342 E CA -0.951 55.477 56.400 0.046 0.000 0.815 342 E CB 1.309 31.070 29.700 0.101 0.000 1.119 342 E HN 0.351 nan 8.360 nan 0.000 0.393 343 R N 1.673 122.196 120.500 0.039 0.000 2.531 343 R HA 0.127 4.468 4.340 0.002 0.000 0.273 343 R C 0.176 176.442 176.300 -0.056 0.000 1.070 343 R CA -0.519 55.569 56.100 -0.019 0.000 1.112 343 R CB 0.235 30.521 30.300 -0.024 0.000 1.049 343 R HN 0.420 nan 8.270 nan 0.000 0.508 344 N N 1.983 120.510 118.700 -0.288 0.000 3.303 344 N HA -0.036 4.705 4.740 0.002 0.000 0.304 344 N C -0.734 174.693 175.510 -0.138 0.000 1.302 344 N CA -0.106 52.718 53.050 -0.376 0.000 1.213 344 N CB -0.053 37.920 38.487 -0.857 0.000 1.481 344 N HN 0.381 nan 8.380 nan 0.000 0.546 345 D N -0.725 119.671 120.400 -0.006 0.000 2.571 345 D HA 0.248 4.889 4.640 0.002 0.000 0.239 345 D C 1.111 177.514 176.300 0.173 0.000 1.267 345 D CA -0.109 53.945 54.000 0.090 0.000 0.823 345 D CB -0.215 40.672 40.800 0.145 0.000 1.056 345 D HN 0.259 nan 8.370 nan 0.000 0.494 346 G N -0.114 108.759 108.800 0.120 0.000 2.213 346 G HA2 -0.263 3.698 3.960 0.002 0.000 0.226 346 G HA3 -0.263 3.698 3.960 0.002 0.000 0.226 346 G C 0.504 175.515 174.900 0.184 0.000 0.992 346 G CA 0.026 45.217 45.100 0.151 0.000 0.632 346 G HN 0.409 nan 8.290 nan 0.000 0.511 347 T N 1.607 116.268 114.554 0.178 0.000 2.905 347 T HA 0.442 4.793 4.350 0.002 0.000 0.299 347 T C -0.091 174.708 174.700 0.165 0.000 1.024 347 T CA 1.410 63.611 62.100 0.168 0.000 1.151 347 T CB 1.380 70.331 68.868 0.138 0.000 0.987 347 T HN 0.486 nan 8.240 nan 0.000 0.535 348 D N -0.003 120.511 120.400 0.190 0.000 2.643 348 D HA 0.277 4.918 4.640 0.002 0.000 0.283 348 D C -0.914 175.555 176.300 0.282 0.000 1.242 348 D CA -0.751 53.376 54.000 0.211 0.000 0.863 348 D CB 0.554 41.519 40.800 0.274 0.000 1.382 348 D HN 0.551 nan 8.370 nan 0.000 0.444 349 Y N -0.783 119.586 120.300 0.115 0.000 3.389 349 Y HA -0.213 4.338 4.550 0.002 0.000 0.213 349 Y C 0.017 175.952 175.900 0.059 0.000 1.272 349 Y CA 0.779 58.928 58.100 0.082 0.000 1.444 349 Y CB -1.516 36.966 38.460 0.038 0.000 1.445 349 Y HN 0.061 nan 8.280 nan 0.000 0.583 350 S N 0.003 115.780 115.700 0.128 0.000 2.537 350 S HA 0.566 5.037 4.470 0.002 0.000 0.275 350 S C 0.385 175.025 174.600 0.066 0.000 1.272 350 S CA -0.641 57.614 58.200 0.092 0.000 1.050 350 S CB 1.452 64.690 63.200 0.063 0.000 0.961 350 S HN 0.251 nan 8.310 nan 0.000 0.496 351 S N 3.170 118.909 115.700 0.064 0.000 2.669 351 S HA 0.392 4.863 4.470 0.002 0.000 0.315 351 S C -0.521 174.099 174.600 0.034 0.000 1.106 351 S CA -0.652 57.576 58.200 0.048 0.000 1.107 351 S CB 0.139 63.375 63.200 0.059 0.000 0.990 351 S HN 0.509 nan 8.310 nan 0.000 0.471 352 L N 4.868 126.104 121.223 0.022 0.000 2.257 352 L HA 0.597 4.938 4.340 0.002 0.000 0.290 352 L C -0.614 176.266 176.870 0.016 0.000 1.044 352 L CA -0.322 54.529 54.840 0.018 0.000 0.810 352 L CB 0.448 42.514 42.059 0.012 0.000 1.193 352 L HN 0.497 nan 8.230 nan 0.000 0.425 353 I N 3.086 123.667 120.570 0.018 0.000 2.499 353 I HA 0.247 4.418 4.170 0.002 0.000 0.288 353 I C -0.705 175.420 176.117 0.014 0.000 1.048 353 I CA -0.676 60.633 61.300 0.015 0.000 1.062 353 I CB 1.990 40.000 38.000 0.016 0.000 1.238 353 I HN 0.552 nan 8.210 nan 0.000 0.426 354 D N 4.133 124.540 120.400 0.012 0.000 2.803 354 D HA -0.180 4.461 4.640 0.002 0.000 0.233 354 D C -0.609 175.699 176.300 0.013 0.000 1.182 354 D CA 0.904 54.910 54.000 0.011 0.000 0.726 354 D CB -0.854 39.951 40.800 0.009 0.000 0.987 354 D HN 0.503 nan 8.370 nan 0.000 0.412 355 N N 1.490 120.199 118.700 0.016 0.000 2.392 355 N HA 0.168 4.909 4.740 0.002 0.000 0.283 355 N C -0.528 174.994 175.510 0.019 0.000 1.003 355 N CA -0.459 52.604 53.050 0.020 0.000 0.892 355 N CB 1.447 39.950 38.487 0.026 0.000 1.193 355 N HN -0.007 nan 8.380 nan 0.000 0.487 356 D N 2.717 123.128 120.400 0.018 0.000 2.339 356 D HA 0.335 4.976 4.640 0.002 0.000 0.241 356 D C 0.215 176.528 176.300 0.022 0.000 1.183 356 D CA 0.099 54.108 54.000 0.015 0.000 0.859 356 D CB 1.406 42.210 40.800 0.007 0.000 1.067 356 D HN 0.373 nan 8.370 nan 0.000 0.484 357 I N 1.330 121.915 120.570 0.025 0.000 2.493 357 I HA 0.694 4.865 4.170 0.002 0.000 0.298 357 I C 0.058 176.191 176.117 0.027 0.000 0.998 357 I CA -0.734 60.586 61.300 0.034 0.000 1.137 357 I CB 1.937 39.962 38.000 0.042 0.000 1.310 357 I HN 0.297 nan 8.210 nan 0.000 0.445 358 A N 3.141 125.979 122.820 0.029 0.000 2.597 358 A HA 0.657 4.978 4.320 0.002 0.000 0.292 358 A C 0.080 177.678 177.584 0.024 0.000 1.057 358 A CA -0.033 52.016 52.037 0.020 0.000 0.674 358 A CB 1.096 20.102 19.000 0.010 0.000 1.278 358 A HN 1.280 nan 8.150 nan 0.000 0.416 359 G N -0.951 107.859 108.800 0.015 0.000 2.221 359 G HA2 0.188 4.149 3.960 0.002 0.000 0.265 359 G HA3 0.188 4.149 3.960 0.002 0.000 0.265 359 G C 0.422 175.331 174.900 0.015 0.000 1.041 359 G CA 0.868 45.977 45.100 0.015 0.000 0.807 359 G HN 2.346 nan 8.290 nan 0.000 0.502 360 V N -4.492 115.426 119.914 0.008 0.000 3.001 360 V HA 0.724 4.845 4.120 0.002 0.000 0.314 360 V C 1.197 177.267 176.094 -0.040 0.000 1.099 360 V CA -0.151 62.146 62.300 -0.006 0.000 0.989 360 V CB 1.688 33.522 31.823 0.017 0.000 1.040 360 V HN 0.150 nan 8.190 nan 0.000 0.434 361 Q N 0.305 120.051 119.800 -0.090 0.000 2.170 361 Q HA -0.024 4.317 4.340 0.002 0.000 0.203 361 Q C 0.688 176.608 176.000 -0.133 0.000 0.976 361 Q CA 1.877 57.605 55.803 -0.126 0.000 0.858 361 Q CB 0.102 28.727 28.738 -0.190 0.000 0.907 361 Q HN 0.805 nan 8.270 nan 0.000 0.433 362 Q N -1.655 118.060 119.800 -0.141 0.000 2.313 362 Q HA 0.120 4.461 4.340 0.002 0.000 0.255 362 Q C -2.407 173.646 176.000 0.089 0.000 0.944 362 Q CA -1.686 54.097 55.803 -0.033 0.000 0.881 362 Q CB 1.724 30.440 28.738 -0.037 0.000 1.375 362 Q HN -0.186 nan 8.270 nan 0.000 0.422 363 P HA -0.109 nan 4.420 nan 0.000 0.214 363 P C -0.312 177.065 177.300 0.129 0.000 1.169 363 P CA 1.481 64.635 63.100 0.090 0.000 0.908 363 P CB 0.285 32.017 31.700 0.053 0.000 0.791 364 I N -3.397 117.250 120.570 0.128 0.000 2.894 364 I HA 0.409 4.580 4.170 0.002 0.000 0.302 364 I C -0.922 175.210 176.117 0.024 0.000 1.188 364 I CA -0.872 60.472 61.300 0.073 0.000 1.014 364 I CB 2.599 40.609 38.000 0.017 0.000 1.242 364 I HN -0.317 nan 8.210 nan 0.000 0.430 365 Q N 5.048 124.772 119.800 -0.125 0.000 2.406 365 Q HA 0.567 4.908 4.340 0.002 0.000 0.244 365 Q C -2.253 173.574 176.000 -0.288 0.000 0.884 365 Q CA -0.100 55.542 55.803 -0.268 0.000 0.813 365 Q CB 1.488 29.933 28.738 -0.488 0.000 1.368 365 Q HN 0.564 nan 8.270 nan 0.000 0.439 366 L N 3.535 124.571 121.223 -0.311 0.000 2.322 366 L HA 0.560 4.901 4.340 0.002 0.000 0.269 366 L C -0.337 176.281 176.870 -0.420 0.000 1.012 366 L CA -0.596 54.106 54.840 -0.229 0.000 0.815 366 L CB 1.311 43.290 42.059 -0.133 0.000 1.295 366 L HN 0.757 nan 8.230 nan 0.000 0.438 367 Y N -0.317 119.956 120.300 -0.046 0.000 2.476 367 Y HA 0.207 4.759 4.550 0.002 0.000 0.274 367 Y C 1.446 177.326 175.900 -0.033 0.000 1.120 367 Y CA -0.304 57.773 58.100 -0.037 0.000 1.214 367 Y CB 0.397 38.840 38.460 -0.028 0.000 1.285 367 Y HN 0.616 nan 8.280 nan 0.000 0.520 368 G N 3.733 112.605 108.800 0.120 0.000 2.202 368 G HA2 0.053 4.014 3.960 0.002 0.000 0.251 368 G HA3 0.053 4.014 3.960 0.002 0.000 0.251 368 G C -1.402 173.478 174.900 -0.033 0.000 1.219 368 G CA -0.564 44.576 45.100 0.068 0.000 0.943 368 G HN 0.094 nan 8.290 nan 0.000 0.465 369 P HA -0.137 nan 4.420 nan 0.000 0.221 369 P C 0.434 177.444 177.300 -0.484 0.000 1.145 369 P CA 1.350 64.288 63.100 -0.270 0.000 0.795 369 P CB 0.186 31.699 31.700 -0.312 0.000 0.775 370 H N -2.042 116.852 119.070 -0.294 0.000 2.592 370 H HA 0.287 4.844 4.556 0.002 0.000 0.279 370 H C 0.396 175.455 175.328 -0.448 0.000 1.089 370 H CA -0.185 55.541 56.048 -0.537 0.000 1.150 370 H CB 0.074 29.045 29.762 -1.319 0.000 1.575 370 H HN -0.018 nan 8.280 nan 0.000 0.547 371 S N 1.359 116.964 115.700 -0.158 0.000 2.565 371 S HA 0.355 4.826 4.470 0.002 0.000 0.274 371 S C 0.546 175.105 174.600 -0.069 0.000 1.309 371 S CA -0.501 57.652 58.200 -0.078 0.000 1.043 371 S CB 0.977 64.161 63.200 -0.026 0.000 0.939 371 S HN 0.524 nan 8.310 nan 0.000 0.504 372 T N -0.754 113.778 114.554 -0.035 0.000 2.916 372 T HA 0.779 5.130 4.350 0.002 0.000 0.292 372 T C -0.753 173.938 174.700 -0.016 0.000 1.055 372 T CA -0.825 61.258 62.100 -0.028 0.000 1.009 372 T CB 1.570 70.431 68.868 -0.013 0.000 1.118 372 T HN 0.442 nan 8.240 nan 0.000 0.497 373 V N 1.423 121.326 119.914 -0.018 0.000 2.841 373 V HA 0.883 5.004 4.120 0.002 0.000 0.310 373 V C -1.199 174.890 176.094 -0.008 0.000 1.090 373 V CA -0.014 62.279 62.300 -0.012 0.000 0.930 373 V CB 2.121 33.932 31.823 -0.020 0.000 1.014 373 V HN 1.600 nan 8.190 nan 0.000 0.425 374 S N 3.791 119.490 115.700 -0.001 0.000 2.550 374 S HA 0.972 5.443 4.470 0.002 0.000 0.270 374 S C -0.190 174.411 174.600 0.003 0.000 1.145 374 S CA 0.100 58.300 58.200 0.000 0.000 0.852 374 S CB 1.282 64.484 63.200 0.003 0.000 1.119 374 S HN 2.692 nan 8.310 nan 0.000 0.465 375 G N 0.000 108.801 108.800 0.002 0.000 5.446 375 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 375 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 375 G CA 0.000 45.102 45.100 0.003 0.000 0.502 375 G HN 0.000 nan 8.290 nan 0.000 0.925