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 1hdc_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDLSGKTVII TGGARGLGAE AARQAVAAGA RVVLADVLDE EGAATARELG DATA SEQUENCE DAARYQHLDV TIEEDWQRVV AYAREEFGSV DGLVNNAGIS TGMFLETESV DATA SEQUENCE ERFRKVVEIN LTGVFIGMKT VIPAMKDAGG GSIVNISSAA GLMGLALTSS DATA SEQUENCE YGASKWGVRG LSKLAAVELG TDRIRVNSVH PGMTYTPMTA ETGIRQGEGN DATA SEQUENCE YPNTPMGRVG XEPGEIAGAV VKLLSDTSSY VTGAELAVDG GWTTGPTVKY DATA SEQUENCE VMGQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.513 175.510 0.004 0.000 1.280 2 N CA 0.000 53.052 53.050 0.004 0.000 0.885 2 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 D N 0.152 120.554 120.400 0.004 0.000 2.408 3 D HA 0.430 5.070 4.640 0.000 0.000 0.243 3 D C -0.890 175.411 176.300 0.002 0.000 1.075 3 D CA -0.190 53.813 54.000 0.004 0.000 0.832 3 D CB 2.101 42.904 40.800 0.005 0.000 1.162 3 D HN 0.389 nan 8.370 nan 0.000 0.515 4 L N 1.388 122.612 121.223 0.001 0.000 2.305 4 L HA 0.328 4.668 4.340 0.000 0.000 0.284 4 L C -0.064 176.805 176.870 -0.002 0.000 1.013 4 L CA -0.150 54.689 54.840 -0.001 0.000 0.819 4 L CB 1.747 43.807 42.059 0.000 0.000 1.227 4 L HN 0.177 nan 8.230 nan 0.000 0.417 5 S N 3.413 119.109 115.700 -0.006 0.000 2.497 5 S HA 0.328 4.798 4.470 0.000 0.000 0.193 5 S C 0.799 175.390 174.600 -0.015 0.000 1.360 5 S CA -0.303 57.891 58.200 -0.011 0.000 1.204 5 S CB 0.198 63.389 63.200 -0.015 0.000 1.171 5 S HN 0.828 nan 8.310 nan 0.000 0.502 6 G N 3.018 111.812 108.800 -0.009 0.000 3.353 6 G HA2 0.186 4.146 3.960 0.000 0.000 0.247 6 G HA3 0.186 4.146 3.960 0.000 0.000 0.247 6 G C 0.425 175.319 174.900 -0.010 0.000 1.025 6 G CA -0.241 44.854 45.100 -0.009 0.000 1.863 6 G HN 0.460 nan 8.290 nan 0.000 0.635 7 K N -1.502 118.885 120.400 -0.021 0.000 2.250 7 K HA 0.500 4.820 4.320 0.000 0.000 0.261 7 K C -1.027 175.541 176.600 -0.053 0.000 1.047 7 K CA -0.630 55.643 56.287 -0.022 0.000 0.884 7 K CB 0.297 32.790 32.500 -0.011 0.000 1.476 7 K HN -0.101 nan 8.250 nan 0.000 0.445 8 T N 1.240 115.767 114.554 -0.045 0.000 2.744 8 T HA 0.450 4.800 4.350 0.000 0.000 0.291 8 T C -0.222 174.441 174.700 -0.062 0.000 0.957 8 T CA -0.715 61.336 62.100 -0.082 0.000 1.002 8 T CB 0.634 69.489 68.868 -0.022 0.000 0.919 8 T HN 0.487 nan 8.240 nan 0.000 0.468 9 V N 1.731 121.586 119.914 -0.099 0.000 2.569 9 V HA 0.753 4.874 4.120 0.000 0.000 0.301 9 V C -0.405 175.659 176.094 -0.051 0.000 1.044 9 V CA -1.453 60.814 62.300 -0.055 0.000 0.874 9 V CB 1.141 32.936 31.823 -0.047 0.000 1.002 9 V HN 0.906 nan 8.190 nan 0.000 0.424 10 I N 4.894 125.460 120.570 -0.007 0.000 2.365 10 I HA 0.702 4.872 4.170 0.000 0.000 0.291 10 I C -0.598 175.518 176.117 -0.001 0.000 1.004 10 I CA 0.003 61.300 61.300 -0.006 0.000 1.311 10 I CB 0.900 38.919 38.000 0.031 0.000 1.401 10 I HN 0.669 nan 8.210 nan 0.000 0.491 11 I N 6.561 127.114 120.570 -0.028 0.000 2.389 11 I HA 0.295 4.465 4.170 0.000 0.000 0.288 11 I C -0.042 176.053 176.117 -0.037 0.000 0.999 11 I CA -0.513 60.778 61.300 -0.016 0.000 1.129 11 I CB 1.733 39.724 38.000 -0.015 0.000 1.288 11 I HN 0.592 nan 8.210 nan 0.000 0.444 12 T N 4.343 118.889 114.554 -0.014 0.000 2.869 12 T HA 0.327 4.677 4.350 0.000 0.000 0.295 12 T C 1.044 175.729 174.700 -0.025 0.000 0.987 12 T CA 0.632 62.705 62.100 -0.044 0.000 1.109 12 T CB 1.184 70.075 68.868 0.039 0.000 0.932 12 T HN 1.051 nan 8.240 nan 0.000 0.518 13 G N 2.472 111.247 108.800 -0.042 0.000 2.168 13 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 13 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 13 G C 0.929 175.833 174.900 0.007 0.000 0.997 13 G CA 0.100 45.194 45.100 -0.011 0.000 0.708 13 G HN 1.131 nan 8.290 nan 0.000 0.520 14 G N -0.456 108.350 108.800 0.010 0.000 3.186 14 G HA2 0.454 4.415 3.960 0.000 0.000 0.214 14 G HA3 0.454 4.415 3.960 0.000 0.000 0.214 14 G C 1.248 176.170 174.900 0.037 0.000 1.222 14 G CA 1.268 46.382 45.100 0.022 0.000 0.921 14 G HN 1.442 nan 8.290 nan 0.000 0.504 15 A N 0.185 123.028 122.820 0.038 0.000 2.267 15 A HA 0.485 4.805 4.320 0.000 0.000 0.213 15 A C 1.282 178.856 177.584 -0.017 0.000 1.192 15 A CA 0.206 52.247 52.037 0.006 0.000 0.851 15 A CB 0.139 19.130 19.000 -0.015 0.000 0.881 15 A HN 0.533 nan 8.150 nan 0.000 0.494 16 R N -3.296 117.198 120.500 -0.010 0.000 2.716 16 R HA 0.536 4.876 4.340 0.000 0.000 0.271 16 R C 0.494 176.786 176.300 -0.013 0.000 1.028 16 R CA -0.201 55.889 56.100 -0.018 0.000 0.883 16 R CB -0.097 30.188 30.300 -0.025 0.000 1.250 16 R HN 1.073 nan 8.270 nan 0.000 0.465 17 G N 1.098 109.887 108.800 -0.018 0.000 2.591 17 G HA2 -0.358 3.602 3.960 0.000 0.000 0.278 17 G HA3 -0.358 3.602 3.960 0.000 0.000 0.278 17 G C 0.684 175.582 174.900 -0.003 0.000 1.293 17 G CA 0.355 45.446 45.100 -0.015 0.000 0.930 17 G HN 0.692 nan 8.290 nan 0.000 0.562 18 L N 0.888 122.113 121.223 0.002 0.000 2.230 18 L HA -0.172 4.168 4.340 0.000 0.000 0.217 18 L C 2.998 179.873 176.870 0.007 0.000 1.090 18 L CA 2.530 57.376 54.840 0.010 0.000 0.771 18 L CB -0.663 41.406 42.059 0.016 0.000 0.892 18 L HN 0.836 nan 8.230 nan 0.000 0.438 19 G N -1.663 107.140 108.800 0.006 0.000 2.424 19 G HA2 -0.186 3.774 3.960 0.000 0.000 0.214 19 G HA3 -0.186 3.774 3.960 0.000 0.000 0.214 19 G C 1.653 176.555 174.900 0.004 0.000 1.202 19 G CA 0.575 45.678 45.100 0.005 0.000 0.793 19 G HN 0.494 nan 8.290 nan 0.000 0.534 20 A N 0.635 123.457 122.820 0.003 0.000 1.940 20 A HA -0.044 4.276 4.320 0.000 0.000 0.219 20 A C 2.158 179.743 177.584 0.002 0.000 1.176 20 A CA 2.318 54.356 52.037 0.002 0.000 0.631 20 A CB -0.418 18.580 19.000 -0.003 0.000 0.814 20 A HN 0.391 nan 8.150 nan 0.000 0.446 21 E N 0.236 120.437 120.200 0.003 0.000 2.031 21 E HA -0.088 4.262 4.350 0.000 0.000 0.193 21 E C 2.051 178.653 176.600 0.003 0.000 0.994 21 E CA 1.710 58.113 56.400 0.005 0.000 0.800 21 E CB -0.519 29.187 29.700 0.009 0.000 0.752 21 E HN 0.474 nan 8.360 nan 0.000 0.447 22 A N 0.306 123.127 122.820 0.003 0.000 2.121 22 A HA 0.040 4.360 4.320 0.000 0.000 0.218 22 A C 2.220 179.801 177.584 -0.006 0.000 1.154 22 A CA 1.668 53.704 52.037 -0.001 0.000 0.679 22 A CB -0.708 18.292 19.000 -0.001 0.000 0.795 22 A HN 0.354 nan 8.150 nan 0.000 0.458 23 A N 1.392 124.209 122.820 -0.004 0.000 1.825 23 A HA -0.149 4.171 4.320 0.000 0.000 0.214 23 A C 2.244 179.822 177.584 -0.009 0.000 1.206 23 A CA 1.690 53.722 52.037 -0.008 0.000 0.609 23 A CB -0.684 18.316 19.000 0.000 0.000 0.851 23 A HN 0.670 nan 8.150 nan 0.000 0.445 24 R N -0.498 119.999 120.500 -0.004 0.000 2.103 24 R HA -0.217 4.123 4.340 0.000 0.000 0.242 24 R C 2.091 178.388 176.300 -0.005 0.000 1.142 24 R CA 1.876 57.974 56.100 -0.003 0.000 0.960 24 R CB -0.746 29.554 30.300 -0.000 0.000 0.858 24 R HN 0.631 nan 8.270 nan 0.000 0.439 25 Q N 0.443 120.241 119.800 -0.004 0.000 2.124 25 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 25 Q C 2.325 178.320 176.000 -0.007 0.000 0.977 25 Q CA 1.724 57.525 55.803 -0.003 0.000 0.850 25 Q CB -0.101 28.637 28.738 -0.000 0.000 0.901 25 Q HN 0.596 nan 8.270 nan 0.000 0.429 26 A N 0.045 122.857 122.820 -0.012 0.000 1.929 26 A HA -0.085 4.236 4.320 0.000 0.000 0.216 26 A C 2.275 179.844 177.584 -0.024 0.000 1.176 26 A CA 0.843 52.869 52.037 -0.018 0.000 0.628 26 A CB -0.454 18.532 19.000 -0.023 0.000 0.816 26 A HN 0.194 nan 8.150 nan 0.000 0.444 27 V N 0.024 119.923 119.914 -0.025 0.000 2.295 27 V HA -0.284 3.836 4.120 0.000 0.000 0.246 27 V C 3.076 179.160 176.094 -0.017 0.000 1.049 27 V CA 1.973 64.257 62.300 -0.027 0.000 1.024 27 V CB -1.169 30.642 31.823 -0.021 0.000 0.648 27 V HN 0.610 nan 8.190 nan 0.000 0.447 28 A N 0.035 122.849 122.820 -0.011 0.000 1.908 28 A HA -0.170 4.150 4.320 0.000 0.000 0.218 28 A C 2.307 179.887 177.584 -0.007 0.000 1.181 28 A CA 2.066 54.100 52.037 -0.006 0.000 0.627 28 A CB -0.776 18.222 19.000 -0.003 0.000 0.818 28 A HN 0.638 nan 8.150 nan 0.000 0.445 29 A N -2.004 120.811 122.820 -0.009 0.000 2.248 29 A HA 0.353 4.674 4.320 0.000 0.000 0.210 29 A C 1.839 179.417 177.584 -0.011 0.000 1.174 29 A CA 1.439 53.471 52.037 -0.009 0.000 0.750 29 A CB -0.975 18.019 19.000 -0.009 0.000 0.780 29 A HN 1.987 nan 8.150 nan 0.000 0.478 30 G N -2.858 105.933 108.800 -0.015 0.000 2.163 30 G HA2 0.163 4.124 3.960 0.000 0.000 0.213 30 G HA3 0.163 4.124 3.960 0.000 0.000 0.213 30 G C 0.353 175.236 174.900 -0.029 0.000 0.991 30 G CA 0.249 45.339 45.100 -0.016 0.000 0.653 30 G HN 1.496 nan 8.290 nan 0.000 0.518 31 A N -0.317 122.478 122.820 -0.042 0.000 2.257 31 A HA 0.878 5.198 4.320 0.000 0.000 0.289 31 A C 0.506 178.023 177.584 -0.111 0.000 1.095 31 A CA -0.295 51.701 52.037 -0.068 0.000 0.836 31 A CB 0.582 19.543 19.000 -0.065 0.000 1.111 31 A HN 0.455 nan 8.150 nan 0.000 0.497 32 R N 0.070 120.456 120.500 -0.190 0.000 2.288 32 R HA 0.497 4.838 4.340 0.000 0.000 0.326 32 R C -1.423 174.624 176.300 -0.422 0.000 0.959 32 R CA -0.319 55.560 56.100 -0.368 0.000 0.834 32 R CB 1.594 31.572 30.300 -0.537 0.000 1.157 32 R HN 0.410 nan 8.270 nan 0.000 0.470 33 V N 4.017 123.748 119.914 -0.307 0.000 2.472 33 V HA 0.323 4.443 4.120 0.000 0.000 0.290 33 V C -0.103 175.901 176.094 -0.149 0.000 1.037 33 V CA -0.781 61.402 62.300 -0.195 0.000 0.908 33 V CB 1.993 33.760 31.823 -0.094 0.000 0.985 33 V HN 0.417 nan 8.190 nan 0.000 0.454 34 V N 6.413 126.267 119.914 -0.099 0.000 2.313 34 V HA 0.348 4.468 4.120 0.000 0.000 0.278 34 V C 0.008 176.059 176.094 -0.072 0.000 1.017 34 V CA -0.413 61.857 62.300 -0.051 0.000 0.823 34 V CB 1.333 33.132 31.823 -0.039 0.000 1.010 34 V HN 0.634 nan 8.190 nan 0.000 0.443 35 L N 5.167 126.371 121.223 -0.031 0.000 2.385 35 L HA 0.489 4.830 4.340 0.000 0.000 0.285 35 L C 0.800 177.604 176.870 -0.110 0.000 1.125 35 L CA 0.018 54.865 54.840 0.011 0.000 0.890 35 L CB 0.550 42.706 42.059 0.161 0.000 1.251 35 L HN 0.704 nan 8.230 nan 0.000 0.445 36 A N 3.035 125.743 122.820 -0.186 0.000 2.276 36 A HA 0.579 4.899 4.320 0.000 0.000 0.300 36 A C -0.554 176.905 177.584 -0.209 0.000 1.235 36 A CA -0.227 51.608 52.037 -0.337 0.000 0.867 36 A CB 0.717 19.486 19.000 -0.386 0.000 1.137 36 A HN 0.649 nan 8.150 nan 0.000 0.527 37 D N 1.158 121.451 120.400 -0.178 0.000 2.671 37 D HA 0.217 4.858 4.640 0.000 0.000 0.273 37 D C -0.021 176.298 176.300 0.032 0.000 1.264 37 D CA -0.421 53.576 54.000 -0.005 0.000 0.788 37 D CB 1.522 42.421 40.800 0.165 0.000 1.324 37 D HN 0.111 nan 8.370 nan 0.000 0.424 38 V N 0.781 120.723 119.914 0.047 0.000 3.406 38 V HA 0.153 4.274 4.120 0.000 0.000 0.263 38 V C 0.190 176.420 176.094 0.227 0.000 1.172 38 V CA 0.508 62.897 62.300 0.147 0.000 1.140 38 V CB -0.150 31.718 31.823 0.076 0.000 0.784 38 V HN 0.399 nan 8.190 nan 0.000 0.467 39 L N 1.154 122.472 121.223 0.159 0.000 2.288 39 L HA 0.327 4.667 4.340 0.000 0.000 0.283 39 L C 1.080 177.954 176.870 0.008 0.000 1.072 39 L CA 0.233 55.112 54.840 0.066 0.000 0.862 39 L CB 0.263 42.322 42.059 -0.001 0.000 1.245 39 L HN 0.206 nan 8.230 nan 0.000 0.432 40 D N 2.029 122.455 120.400 0.043 0.000 2.097 40 D HA -0.190 4.450 4.640 0.000 0.000 0.195 40 D C 1.562 177.704 176.300 -0.263 0.000 0.989 40 D CA 1.470 55.437 54.000 -0.055 0.000 0.827 40 D CB 0.383 41.214 40.800 0.053 0.000 0.966 40 D HN 0.525 nan 8.370 nan 0.000 0.456 41 E N 1.550 121.661 120.200 -0.149 0.000 2.038 41 E HA -0.182 4.169 4.350 0.000 0.000 0.195 41 E C 2.003 178.494 176.600 -0.182 0.000 1.000 41 E CA 1.154 57.471 56.400 -0.138 0.000 0.803 41 E CB -0.567 29.084 29.700 -0.082 0.000 0.750 41 E HN 0.449 nan 8.360 nan 0.000 0.448 42 E N 0.437 120.530 120.200 -0.178 0.000 2.028 42 E HA -0.067 4.283 4.350 0.000 0.000 0.191 42 E C 2.374 178.817 176.600 -0.262 0.000 0.988 42 E CA 0.937 57.237 56.400 -0.166 0.000 0.799 42 E CB -0.473 29.162 29.700 -0.107 0.000 0.755 42 E HN 0.414 nan 8.360 nan 0.000 0.447 43 G N 1.380 109.911 108.800 -0.449 0.000 2.475 43 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 43 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 43 G C 1.668 176.162 174.900 -0.678 0.000 1.125 43 G CA 1.049 45.742 45.100 -0.677 0.000 0.755 43 G HN 0.335 nan 8.290 nan 0.000 0.565 44 A N 1.239 123.659 122.820 -0.666 0.000 1.855 44 A HA 0.285 4.606 4.320 0.000 0.000 0.215 44 A C 2.874 180.367 177.584 -0.151 0.000 1.191 44 A CA 2.344 54.192 52.037 -0.315 0.000 0.613 44 A CB -1.012 17.856 19.000 -0.220 0.000 0.829 44 A HN 0.826 nan 8.150 nan 0.000 0.442 45 A N -0.739 121.994 122.820 -0.144 0.000 1.859 45 A HA -0.158 4.162 4.320 0.000 0.000 0.217 45 A C 2.330 179.877 177.584 -0.061 0.000 1.198 45 A CA 2.664 54.652 52.037 -0.082 0.000 0.629 45 A CB -1.621 17.333 19.000 -0.077 0.000 0.830 45 A HN 0.459 nan 8.150 nan 0.000 0.446 46 T N 0.474 114.983 114.554 -0.075 0.000 2.653 46 T HA -0.150 4.200 4.350 0.000 0.000 0.268 46 T C 2.164 176.858 174.700 -0.011 0.000 1.035 46 T CA 2.135 64.210 62.100 -0.041 0.000 1.154 46 T CB -0.599 68.243 68.868 -0.043 0.000 0.862 46 T HN 0.659 nan 8.240 nan 0.000 0.441 47 A N 1.322 124.142 122.820 -0.000 0.000 1.898 47 A HA -0.053 4.267 4.320 0.000 0.000 0.216 47 A C 2.290 179.898 177.584 0.040 0.000 1.181 47 A CA 1.785 53.852 52.037 0.049 0.000 0.620 47 A CB -0.644 18.424 19.000 0.113 0.000 0.819 47 A HN 0.439 nan 8.150 nan 0.000 0.442 48 R N 0.607 121.119 120.500 0.020 0.000 2.113 48 R HA -0.242 4.098 4.340 0.000 0.000 0.244 48 R C 1.986 178.297 176.300 0.018 0.000 1.142 48 R CA 2.181 58.292 56.100 0.019 0.000 0.953 48 R CB -0.360 29.940 30.300 -0.000 0.000 0.860 48 R HN 0.807 nan 8.270 nan 0.000 0.438 49 E N -0.031 120.174 120.200 0.008 0.000 2.482 49 E HA -0.104 4.247 4.350 0.000 0.000 0.196 49 E C 1.374 177.982 176.600 0.013 0.000 1.047 49 E CA 0.479 56.883 56.400 0.008 0.000 0.869 49 E CB 0.016 29.716 29.700 -0.001 0.000 0.836 49 E HN 0.424 nan 8.360 nan 0.000 0.520 50 L N 0.939 122.174 121.223 0.020 0.000 2.611 50 L HA 0.261 4.601 4.340 0.000 0.000 0.229 50 L C 0.971 177.859 176.870 0.029 0.000 1.137 50 L CA 0.157 55.009 54.840 0.021 0.000 0.901 50 L CB -0.514 41.556 42.059 0.018 0.000 1.098 50 L HN 0.354 nan 8.230 nan 0.000 0.456 51 G N 0.786 109.608 108.800 0.036 0.000 2.796 51 G HA2 -0.311 3.649 3.960 0.000 0.000 0.226 51 G HA3 -0.311 3.649 3.960 0.000 0.000 0.226 51 G C 0.155 175.095 174.900 0.067 0.000 1.381 51 G CA -0.097 45.030 45.100 0.044 0.000 0.867 51 G HN 0.280 nan 8.290 nan 0.000 0.552 52 D N 0.445 120.890 120.400 0.075 0.000 2.389 52 D HA 0.232 4.872 4.640 0.000 0.000 0.250 52 D C 1.953 178.339 176.300 0.144 0.000 1.136 52 D CA 1.492 55.559 54.000 0.113 0.000 0.945 52 D CB -0.624 40.232 40.800 0.094 0.000 0.890 52 D HN 0.950 nan 8.370 nan 0.000 0.525 53 A N -0.781 122.093 122.820 0.090 0.000 2.288 53 A HA 0.566 4.886 4.320 0.000 0.000 0.216 53 A C 0.996 178.579 177.584 -0.000 0.000 1.199 53 A CA 0.342 52.399 52.037 0.033 0.000 0.891 53 A CB 0.508 19.507 19.000 -0.001 0.000 0.923 53 A HN 0.229 nan 8.150 nan 0.000 0.500 54 A N 0.467 123.328 122.820 0.067 0.000 2.350 54 A HA 0.793 5.113 4.320 0.000 0.000 0.324 54 A C -0.379 177.304 177.584 0.165 0.000 1.118 54 A CA -0.678 51.403 52.037 0.073 0.000 0.783 54 A CB 0.983 20.015 19.000 0.054 0.000 1.236 54 A HN 0.184 nan 8.150 nan 0.000 0.457 55 R N 0.251 120.857 120.500 0.177 0.000 2.795 55 R HA 0.452 4.792 4.340 0.000 0.000 0.275 55 R C -1.924 174.458 176.300 0.136 0.000 0.981 55 R CA -0.539 55.689 56.100 0.213 0.000 0.917 55 R CB 1.733 32.235 30.300 0.337 0.000 1.202 55 R HN 0.773 nan 8.270 nan 0.000 0.469 56 Y N 0.897 121.194 120.300 -0.005 0.000 2.429 56 Y HA 0.446 4.996 4.550 -0.000 0.000 0.342 56 Y C -0.996 174.832 175.900 -0.122 0.000 1.004 56 Y CA -0.475 57.592 58.100 -0.055 0.000 1.075 56 Y CB 1.823 40.269 38.460 -0.025 0.000 1.214 56 Y HN 0.282 nan 8.280 nan 0.000 0.455 57 Q N 4.124 123.227 119.800 -1.162 0.000 2.281 57 Q HA 0.121 4.462 4.340 0.000 0.000 0.263 57 Q C -1.688 173.697 176.000 -1.025 0.000 0.989 57 Q CA -0.780 54.493 55.803 -0.884 0.000 0.852 57 Q CB 1.392 29.716 28.738 -0.690 0.000 1.337 57 Q HN 0.977 nan 8.270 nan 0.000 0.418 58 H N 2.786 121.438 119.070 -0.698 0.000 3.004 58 H HA 0.391 4.947 4.556 0.001 0.000 0.316 58 H C -1.129 174.001 175.328 -0.330 0.000 1.014 58 H CA 0.185 56.001 56.048 -0.386 0.000 1.454 58 H CB 0.375 30.065 29.762 -0.119 0.000 1.472 58 H HN 0.367 nan 8.280 nan 0.000 0.571 59 L N 5.359 126.005 121.223 -0.962 0.000 2.470 59 L HA 0.300 4.641 4.340 0.000 0.000 0.268 59 L C -1.654 174.817 176.870 -0.664 0.000 0.964 59 L CA -0.564 53.801 54.840 -0.790 0.000 0.839 59 L CB 2.054 43.699 42.059 -0.690 0.000 1.276 59 L HN 0.784 nan 8.230 nan 0.000 0.403 60 D N 4.169 124.263 120.400 -0.510 0.000 2.473 60 D HA 0.089 4.729 4.640 0.000 0.000 0.226 60 D C 1.084 177.260 176.300 -0.207 0.000 1.089 60 D CA -0.056 53.790 54.000 -0.256 0.000 0.883 60 D CB 1.838 42.576 40.800 -0.103 0.000 1.029 60 D HN 0.513 nan 8.370 nan 0.000 0.517 61 V N 3.841 123.654 119.914 -0.169 0.000 2.613 61 V HA -0.282 3.838 4.120 0.000 0.000 0.259 61 V C 2.045 178.300 176.094 0.269 0.000 1.099 61 V CA 2.839 65.155 62.300 0.027 0.000 1.115 61 V CB -0.360 31.515 31.823 0.087 0.000 0.686 61 V HN 0.744 nan 8.190 nan 0.000 0.481 62 T N -2.874 111.766 114.554 0.142 0.000 3.086 62 T HA 0.294 4.644 4.350 0.000 0.000 0.250 62 T C 0.475 175.267 174.700 0.153 0.000 1.074 62 T CA -0.168 62.027 62.100 0.158 0.000 0.988 62 T CB -0.050 68.879 68.868 0.102 0.000 0.988 62 T HN 0.210 nan 8.240 nan 0.000 0.530 63 I N 2.320 122.975 120.570 0.141 0.000 2.328 63 I HA 0.349 4.519 4.170 0.000 0.000 0.287 63 I C 1.200 177.436 176.117 0.199 0.000 1.012 63 I CA -0.468 60.903 61.300 0.118 0.000 1.195 63 I CB 1.437 39.464 38.000 0.045 0.000 1.350 63 I HN 0.247 nan 8.210 nan 0.000 0.464 64 E N 3.975 124.290 120.200 0.192 0.000 2.204 64 E HA -0.194 4.156 4.350 0.000 0.000 0.194 64 E C 1.163 177.863 176.600 0.168 0.000 0.989 64 E CA 1.326 57.851 56.400 0.209 0.000 0.824 64 E CB 0.554 30.318 29.700 0.106 0.000 0.756 64 E HN 0.611 nan 8.360 nan 0.000 0.477 65 E N 0.865 121.128 120.200 0.106 0.000 2.031 65 E HA -0.197 4.154 4.350 0.000 0.000 0.193 65 E C 1.693 178.331 176.600 0.063 0.000 0.994 65 E CA 1.625 58.069 56.400 0.073 0.000 0.800 65 E CB -0.140 29.591 29.700 0.051 0.000 0.752 65 E HN 0.257 nan 8.360 nan 0.000 0.447 66 D N -0.315 120.100 120.400 0.025 0.000 2.133 66 D HA -0.200 4.440 4.640 0.000 0.000 0.192 66 D C 1.524 177.756 176.300 -0.113 0.000 1.001 66 D CA 1.053 55.005 54.000 -0.082 0.000 0.844 66 D CB -0.399 40.295 40.800 -0.176 0.000 0.944 66 D HN 0.267 nan 8.370 nan 0.000 0.447 67 W N 0.917 122.179 121.300 -0.062 0.000 2.333 67 W HA -0.177 4.484 4.660 0.001 0.000 0.316 67 W C 2.663 179.151 176.519 -0.050 0.000 1.215 67 W CA 1.003 58.307 57.345 -0.068 0.000 1.278 67 W CB -0.327 29.088 29.460 -0.075 0.000 1.154 67 W HN 0.053 nan 8.180 nan 0.000 0.486 68 Q N -0.345 119.587 119.800 0.220 0.000 2.291 68 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 68 Q C 2.254 178.309 176.000 0.092 0.000 0.976 68 Q CA 1.002 56.883 55.803 0.130 0.000 0.875 68 Q CB -0.225 28.565 28.738 0.088 0.000 0.927 68 Q HN 0.135 nan 8.270 nan 0.000 0.450 69 R N 0.303 120.840 120.500 0.062 0.000 2.051 69 R HA -0.073 4.268 4.340 0.000 0.000 0.225 69 R C 2.057 178.384 176.300 0.045 0.000 1.155 69 R CA 1.400 57.527 56.100 0.044 0.000 0.945 69 R CB -0.503 29.801 30.300 0.007 0.000 0.840 69 R HN 0.185 nan 8.270 nan 0.000 0.432 70 V N 1.162 121.049 119.914 -0.046 0.000 2.324 70 V HA -0.229 3.892 4.120 0.000 0.000 0.250 70 V C 2.636 178.756 176.094 0.044 0.000 1.060 70 V CA 1.759 63.998 62.300 -0.102 0.000 1.042 70 V CB -0.635 31.025 31.823 -0.272 0.000 0.650 70 V HN 0.111 nan 8.190 nan 0.000 0.450 71 V N 0.294 120.276 119.914 0.113 0.000 2.358 71 V HA -0.213 3.907 4.120 0.000 0.000 0.246 71 V C 2.719 178.894 176.094 0.135 0.000 1.047 71 V CA 1.990 64.379 62.300 0.148 0.000 1.035 71 V CB -1.097 30.825 31.823 0.165 0.000 0.658 71 V HN 0.561 nan 8.190 nan 0.000 0.452 72 A N -0.826 122.067 122.820 0.122 0.000 1.898 72 A HA -0.235 4.085 4.320 0.000 0.000 0.216 72 A C 2.186 179.852 177.584 0.138 0.000 1.181 72 A CA 1.886 53.986 52.037 0.104 0.000 0.620 72 A CB -0.743 18.303 19.000 0.077 0.000 0.819 72 A HN 0.613 nan 8.150 nan 0.000 0.442 73 Y N 0.928 121.232 120.300 0.007 0.000 2.145 73 Y HA -0.107 4.443 4.550 0.001 0.000 0.286 73 Y C 2.629 178.538 175.900 0.014 0.000 1.145 73 Y CA 1.116 59.209 58.100 -0.013 0.000 1.148 73 Y CB -0.882 37.565 38.460 -0.023 0.000 0.981 73 Y HN 0.310 nan 8.280 nan 0.000 0.507 74 A N 0.789 123.883 122.820 0.456 0.000 1.873 74 A HA -0.269 4.051 4.320 0.000 0.000 0.218 74 A C 2.470 180.231 177.584 0.296 0.000 1.193 74 A CA 2.220 54.522 52.037 0.443 0.000 0.629 74 A CB -0.939 18.232 19.000 0.286 0.000 0.826 74 A HN 0.528 nan 8.150 nan 0.000 0.447 75 R N -0.756 119.851 120.500 0.178 0.000 2.096 75 R HA -0.144 4.197 4.340 0.000 0.000 0.235 75 R C 2.365 178.692 176.300 0.045 0.000 1.127 75 R CA 1.493 57.659 56.100 0.110 0.000 0.968 75 R CB -0.183 30.163 30.300 0.077 0.000 0.861 75 R HN 0.793 nan 8.270 nan 0.000 0.440 76 E N 0.802 120.998 120.200 -0.006 0.000 1.998 76 E HA -0.244 4.106 4.350 0.000 0.000 0.195 76 E C 1.680 178.169 176.600 -0.184 0.000 0.994 76 E CA 1.525 57.868 56.400 -0.096 0.000 0.835 76 E CB -0.186 29.430 29.700 -0.140 0.000 0.786 76 E HN 0.141 nan 8.360 nan 0.000 0.467 77 E N -0.434 119.548 120.200 -0.363 0.000 2.136 77 E HA -0.210 4.140 4.350 0.000 0.000 0.202 77 E C 1.836 178.050 176.600 -0.643 0.000 1.019 77 E CA 2.117 58.141 56.400 -0.625 0.000 0.819 77 E CB -0.389 28.718 29.700 -0.988 0.000 0.739 77 E HN 0.342 nan 8.360 nan 0.000 0.458 78 F N -2.351 117.604 119.950 0.008 0.000 2.505 78 F HA 0.380 4.908 4.527 0.001 0.000 0.289 78 F C 1.973 177.781 175.800 0.013 0.000 1.101 78 F CA 0.760 58.775 58.000 0.024 0.000 1.446 78 F CB 0.713 39.745 39.000 0.053 0.000 1.123 78 F HN 0.246 nan 8.300 nan 0.000 0.564 79 G N -1.124 107.765 108.800 0.147 0.000 2.380 79 G HA2 -0.043 3.917 3.960 0.000 0.000 0.197 79 G HA3 -0.043 3.917 3.960 0.000 0.000 0.197 79 G C 0.389 175.343 174.900 0.089 0.000 1.001 79 G CA 0.080 45.236 45.100 0.092 0.000 0.668 79 G HN 0.386 nan 8.290 nan 0.000 0.483 80 S N -2.530 113.245 115.700 0.124 0.000 2.653 80 S HA 0.531 5.001 4.470 0.000 0.000 0.264 80 S C -1.946 172.715 174.600 0.103 0.000 1.070 80 S CA 0.283 58.539 58.200 0.093 0.000 0.885 80 S CB 1.274 64.511 63.200 0.061 0.000 1.157 80 S HN 1.210 nan 8.310 nan 0.000 0.479 81 V N 2.362 122.318 119.914 0.070 0.000 2.524 81 V HA 0.463 4.583 4.120 0.000 0.000 0.297 81 V C -0.693 175.420 176.094 0.032 0.000 1.035 81 V CA -0.434 61.901 62.300 0.057 0.000 0.867 81 V CB 1.815 33.679 31.823 0.069 0.000 1.004 81 V HN 0.955 nan 8.190 nan 0.000 0.426 82 D N 3.194 123.605 120.400 0.018 0.000 2.423 82 D HA 0.243 4.883 4.640 0.000 0.000 0.212 82 D C 0.742 177.044 176.300 0.003 0.000 1.060 82 D CA 0.697 54.703 54.000 0.009 0.000 0.872 82 D CB 2.156 42.959 40.800 0.005 0.000 1.012 82 D HN 0.676 nan 8.370 nan 0.000 0.503 83 G N 0.979 109.781 108.800 0.003 0.000 2.696 83 G HA2 0.513 4.473 3.960 0.000 0.000 0.295 83 G HA3 0.513 4.473 3.960 0.000 0.000 0.295 83 G C -2.051 172.855 174.900 0.011 0.000 1.398 83 G CA -0.459 44.641 45.100 0.001 0.000 0.920 83 G HN 0.021 nan 8.290 nan 0.000 0.492 84 L N 1.299 122.529 121.223 0.013 0.000 2.436 84 L HA 0.784 5.125 4.340 0.000 0.000 0.268 84 L C -1.236 175.648 176.870 0.024 0.000 0.974 84 L CA -0.844 54.018 54.840 0.036 0.000 0.826 84 L CB 2.296 44.385 42.059 0.050 0.000 1.291 84 L HN 0.372 nan 8.230 nan 0.000 0.406 85 V N 4.677 124.610 119.914 0.031 0.000 2.357 85 V HA 0.480 4.601 4.120 0.000 0.000 0.284 85 V C -0.199 175.918 176.094 0.037 0.000 1.018 85 V CA -0.593 61.717 62.300 0.017 0.000 0.841 85 V CB 1.253 33.079 31.823 0.006 0.000 0.991 85 V HN 0.733 nan 8.190 nan 0.000 0.437 86 N N 4.305 123.022 118.700 0.028 0.000 2.602 86 N HA 0.174 4.914 4.740 0.000 0.000 0.238 86 N C 0.777 176.299 175.510 0.021 0.000 1.084 86 N CA 0.220 53.300 53.050 0.049 0.000 0.952 86 N CB 0.370 38.878 38.487 0.034 0.000 1.244 86 N HN 0.742 nan 8.380 nan 0.000 0.512 87 N N 0.535 119.251 118.700 0.027 0.000 2.220 87 N HA 0.080 4.820 4.740 0.000 0.000 0.195 87 N C -0.119 175.405 175.510 0.023 0.000 1.123 87 N CA -0.228 52.831 53.050 0.015 0.000 0.874 87 N CB 0.543 39.036 38.487 0.011 0.000 0.995 87 N HN 0.332 nan 8.380 nan 0.000 0.498 88 A N 0.337 123.176 122.820 0.032 0.000 2.354 88 A HA 0.650 4.971 4.320 0.000 0.000 0.269 88 A C 0.475 178.085 177.584 0.044 0.000 1.109 88 A CA 0.217 52.273 52.037 0.032 0.000 0.800 88 A CB 0.727 19.738 19.000 0.019 0.000 1.045 88 A HN 0.332 nan 8.150 nan 0.000 0.489 89 G N -0.127 108.705 108.800 0.052 0.000 2.342 89 G HA2 0.551 4.511 3.960 0.000 0.000 0.297 89 G HA3 0.551 4.511 3.960 0.000 0.000 0.297 89 G C -1.180 173.774 174.900 0.090 0.000 1.313 89 G CA -0.051 45.092 45.100 0.072 0.000 0.830 89 G HN 1.677 nan 8.290 nan 0.000 0.506 90 I N -1.836 118.809 120.570 0.125 0.000 2.752 90 I HA 0.741 4.911 4.170 0.000 0.000 0.295 90 I C 0.113 176.320 176.117 0.149 0.000 1.219 90 I CA -0.952 60.407 61.300 0.097 0.000 1.030 90 I CB 2.209 40.240 38.000 0.052 0.000 1.259 90 I HN 0.756 nan 8.210 nan 0.000 0.423 91 S N 3.265 118.966 115.700 0.002 0.000 2.645 91 S HA 0.709 5.179 4.470 0.000 0.000 0.266 91 S C -0.026 174.492 174.600 -0.138 0.000 1.258 91 S CA -0.369 57.688 58.200 -0.238 0.000 0.990 91 S CB 1.438 64.396 63.200 -0.404 0.000 0.967 91 S HN 0.767 nan 8.310 nan 0.000 0.556 92 T N 0.254 114.681 114.554 -0.213 0.000 2.916 92 T HA 0.686 5.036 4.350 0.000 0.000 0.298 92 T C -0.242 174.401 174.700 -0.096 0.000 1.031 92 T CA -0.602 61.459 62.100 -0.066 0.000 0.993 92 T CB 1.670 70.560 68.868 0.036 0.000 1.045 92 T HN 1.038 nan 8.240 nan 0.000 0.454 93 G N 3.568 112.336 108.800 -0.053 0.000 3.881 93 G HA2 0.588 4.549 3.960 0.000 0.000 0.319 93 G HA3 0.588 4.549 3.960 0.000 0.000 0.319 93 G C -0.537 174.352 174.900 -0.018 0.000 1.472 93 G CA -0.688 44.380 45.100 -0.052 0.000 0.851 93 G HN 0.780 nan 8.290 nan 0.000 0.495 94 M N -0.559 119.034 119.600 -0.013 0.000 2.694 94 M HA 0.577 5.057 4.480 0.000 0.000 0.276 94 M C -1.910 174.418 176.300 0.047 0.000 1.167 94 M CA -0.910 54.420 55.300 0.051 0.000 0.849 94 M CB 1.361 34.029 32.600 0.115 0.000 1.705 94 M HN -0.040 nan 8.290 nan 0.000 0.504 95 F N 2.588 122.570 119.950 0.054 0.000 2.541 95 F HA 0.166 4.694 4.527 0.002 0.000 0.378 95 F C 1.714 177.551 175.800 0.062 0.000 1.068 95 F CA 0.115 58.148 58.000 0.055 0.000 1.199 95 F CB 0.629 39.655 39.000 0.044 0.000 1.091 95 F HN 0.753 nan 8.300 nan 0.000 0.555 96 L N 3.727 125.079 121.223 0.215 0.000 2.040 96 L HA -0.358 3.982 4.340 0.000 0.000 0.228 96 L C 2.410 179.367 176.870 0.145 0.000 1.092 96 L CA 2.409 57.351 54.840 0.170 0.000 0.805 96 L CB -0.550 41.591 42.059 0.137 0.000 0.905 96 L HN 0.797 nan 8.230 nan 0.000 0.443 97 E N -1.662 118.617 120.200 0.132 0.000 2.331 97 E HA -0.234 4.117 4.350 0.000 0.000 0.199 97 E C 1.626 178.273 176.600 0.078 0.000 1.008 97 E CA 1.636 58.083 56.400 0.079 0.000 0.843 97 E CB -0.541 29.190 29.700 0.052 0.000 0.761 97 E HN 0.594 nan 8.360 nan 0.000 0.507 98 T N 0.430 115.056 114.554 0.120 0.000 3.035 98 T HA -0.042 4.308 4.350 0.000 0.000 0.259 98 T C 0.415 175.178 174.700 0.104 0.000 1.078 98 T CA 0.180 62.345 62.100 0.108 0.000 1.132 98 T CB 0.047 69.006 68.868 0.152 0.000 0.900 98 T HN 0.251 nan 8.240 nan 0.000 0.480 99 E N 2.675 122.950 120.200 0.125 0.000 2.344 99 E HA 0.186 4.536 4.350 0.000 0.000 0.270 99 E C -0.077 176.595 176.600 0.119 0.000 1.021 99 E CA -0.463 56.019 56.400 0.137 0.000 0.887 99 E CB 0.551 30.370 29.700 0.199 0.000 0.997 99 E HN 0.318 nan 8.360 nan 0.000 0.429 100 S N 2.589 118.354 115.700 0.108 0.000 2.549 100 S HA 0.008 4.478 4.470 0.000 0.000 0.279 100 S C 1.454 176.127 174.600 0.122 0.000 1.321 100 S CA -0.341 57.912 58.200 0.088 0.000 1.054 100 S CB 1.432 64.675 63.200 0.071 0.000 0.899 100 S HN 0.537 nan 8.310 nan 0.000 0.497 101 V N 0.611 120.571 119.914 0.076 0.000 2.453 101 V HA -0.206 3.914 4.120 0.000 0.000 0.252 101 V C 1.926 178.111 176.094 0.152 0.000 1.068 101 V CA 2.000 64.345 62.300 0.074 0.000 1.070 101 V CB -1.502 30.317 31.823 -0.007 0.000 0.664 101 V HN 0.879 nan 8.190 nan 0.000 0.461 102 E N 0.334 120.601 120.200 0.112 0.000 2.107 102 E HA -0.083 4.267 4.350 0.000 0.000 0.191 102 E C 2.397 179.069 176.600 0.119 0.000 0.982 102 E CA 1.081 57.543 56.400 0.103 0.000 0.809 102 E CB -0.324 29.418 29.700 0.070 0.000 0.756 102 E HN 0.561 nan 8.360 nan 0.000 0.459 103 R N -0.092 120.485 120.500 0.128 0.000 2.062 103 R HA -0.090 4.251 4.340 0.000 0.000 0.229 103 R C 2.129 178.506 176.300 0.128 0.000 1.128 103 R CA 0.977 57.142 56.100 0.108 0.000 0.960 103 R CB -0.362 29.998 30.300 0.101 0.000 0.855 103 R HN 0.211 nan 8.270 nan 0.000 0.432 104 F N 1.774 121.751 119.950 0.044 0.000 2.085 104 F HA -0.297 4.229 4.527 -0.002 0.000 0.299 104 F C 2.295 178.122 175.800 0.044 0.000 1.096 104 F CA 1.921 59.949 58.000 0.046 0.000 1.227 104 F CB -0.075 38.949 39.000 0.039 0.000 0.983 104 F HN -0.041 nan 8.300 nan 0.000 0.482 105 R N -0.050 120.635 120.500 0.309 0.000 2.073 105 R HA -0.133 4.207 4.340 0.000 0.000 0.229 105 R C 2.427 178.770 176.300 0.072 0.000 1.120 105 R CA 1.270 57.492 56.100 0.203 0.000 0.967 105 R CB -0.464 29.945 30.300 0.182 0.000 0.862 105 R HN 0.227 nan 8.270 nan 0.000 0.436 106 K N 0.990 121.429 120.400 0.064 0.000 2.032 106 K HA -0.141 4.179 4.320 0.000 0.000 0.209 106 K C 1.949 178.556 176.600 0.012 0.000 1.048 106 K CA 1.661 57.973 56.287 0.041 0.000 0.927 106 K CB -0.055 32.472 32.500 0.046 0.000 0.712 106 K HN 0.022 nan 8.250 nan 0.000 0.441 107 V N 1.014 120.914 119.914 -0.023 0.000 2.237 107 V HA -0.218 3.902 4.120 0.000 0.000 0.245 107 V C 2.489 178.538 176.094 -0.075 0.000 1.046 107 V CA 1.614 63.889 62.300 -0.042 0.000 1.007 107 V CB -0.473 31.312 31.823 -0.064 0.000 0.638 107 V HN 0.095 nan 8.190 nan 0.000 0.445 108 V N 0.288 120.099 119.914 -0.172 0.000 2.660 108 V HA -0.255 3.865 4.120 0.000 0.000 0.257 108 V C 2.543 178.616 176.094 -0.036 0.000 1.088 108 V CA 2.145 64.356 62.300 -0.149 0.000 1.106 108 V CB -0.689 31.005 31.823 -0.214 0.000 0.686 108 V HN 0.611 nan 8.190 nan 0.000 0.481 109 E N 0.653 120.851 120.200 -0.003 0.000 2.051 109 E HA -0.105 4.245 4.350 0.000 0.000 0.189 109 E C 1.959 178.591 176.600 0.052 0.000 0.979 109 E CA 1.392 57.815 56.400 0.038 0.000 0.803 109 E CB -0.256 29.474 29.700 0.049 0.000 0.761 109 E HN 0.590 nan 8.360 nan 0.000 0.451 110 I N 0.741 121.336 120.570 0.041 0.000 2.233 110 I HA -0.210 3.961 4.170 0.000 0.000 0.243 110 I C 1.756 177.903 176.117 0.051 0.000 1.093 110 I CA 0.979 62.311 61.300 0.054 0.000 1.380 110 I CB -0.425 37.601 38.000 0.043 0.000 1.067 110 I HN 0.085 nan 8.210 nan 0.000 0.413 111 N N 0.795 119.508 118.700 0.021 0.000 2.109 111 N HA -0.105 4.635 4.740 0.000 0.000 0.188 111 N C 1.690 177.198 175.510 -0.003 0.000 1.034 111 N CA 1.190 54.238 53.050 -0.004 0.000 0.846 111 N CB -0.371 38.086 38.487 -0.051 0.000 1.010 111 N HN 0.190 nan 8.380 nan 0.000 0.425 112 L N 0.675 121.897 121.223 -0.001 0.000 2.187 112 L HA 0.151 4.491 4.340 0.000 0.000 0.197 112 L C 1.918 178.829 176.870 0.068 0.000 1.090 112 L CA 1.641 56.491 54.840 0.017 0.000 0.781 112 L CB -1.260 40.798 42.059 -0.000 0.000 0.956 112 L HN 0.028 nan 8.230 nan 0.000 0.463 113 T N -0.078 114.521 114.554 0.075 0.000 2.720 113 T HA -0.145 4.205 4.350 0.000 0.000 0.268 113 T C 1.660 176.474 174.700 0.190 0.000 1.037 113 T CA 1.377 63.563 62.100 0.143 0.000 1.144 113 T CB -1.062 67.874 68.868 0.114 0.000 0.864 113 T HN 0.564 nan 8.240 nan 0.000 0.444 114 G N 1.092 109.981 108.800 0.148 0.000 2.498 114 G HA2 -0.105 3.856 3.960 0.000 0.000 0.219 114 G HA3 -0.105 3.856 3.960 0.000 0.000 0.219 114 G C 1.701 176.695 174.900 0.157 0.000 1.119 114 G CA 1.076 46.290 45.100 0.190 0.000 0.766 114 G HN 0.588 nan 8.290 nan 0.000 0.552 115 V N -2.345 117.622 119.914 0.089 0.000 2.992 115 V HA 0.247 4.368 4.120 0.000 0.000 0.250 115 V C 2.217 178.255 176.094 -0.093 0.000 1.090 115 V CA 0.992 63.300 62.300 0.012 0.000 1.101 115 V CB -0.575 31.259 31.823 0.018 0.000 0.743 115 V HN 0.168 nan 8.190 nan 0.000 0.468 116 F N 2.107 121.980 119.950 -0.128 0.000 2.134 116 F HA -0.082 4.445 4.527 -0.001 0.000 0.299 116 F C 1.979 177.624 175.800 -0.259 0.000 1.097 116 F CA 2.068 59.977 58.000 -0.152 0.000 1.264 116 F CB -0.334 38.610 39.000 -0.093 0.000 1.001 116 F HN 0.132 nan 8.300 nan 0.000 0.479 117 I N 1.342 121.510 120.570 -0.671 0.000 2.142 117 I HA -0.165 4.005 4.170 0.000 0.000 0.240 117 I C 2.945 178.278 176.117 -1.306 0.000 1.078 117 I CA 1.390 62.140 61.300 -0.916 0.000 1.343 117 I CB -2.490 35.164 38.000 -0.575 0.000 1.046 117 I HN 0.298 nan 8.210 nan 0.000 0.405 118 G N 0.875 108.726 108.800 -1.583 0.000 2.476 118 G HA2 -0.284 3.677 3.960 0.000 0.000 0.218 118 G HA3 -0.284 3.677 3.960 0.000 0.000 0.218 118 G C 1.777 176.111 174.900 -0.943 0.000 1.164 118 G CA 1.101 45.015 45.100 -1.976 0.000 0.768 118 G HN 0.310 nan 8.290 nan 0.000 0.560 119 M N 0.097 119.327 119.600 -0.617 0.000 2.099 119 M HA 0.036 4.516 4.480 0.000 0.000 0.262 119 M C 2.529 178.584 176.300 -0.408 0.000 1.067 119 M CA 1.671 56.739 55.300 -0.388 0.000 1.124 119 M CB -0.247 32.212 32.600 -0.234 0.000 1.353 119 M HN 0.230 nan 8.290 nan 0.000 0.410 120 K N -0.146 119.899 120.400 -0.592 0.000 2.097 120 K HA -0.133 4.187 4.320 0.000 0.000 0.206 120 K C 1.575 177.940 176.600 -0.391 0.000 1.049 120 K CA 1.773 57.748 56.287 -0.520 0.000 0.933 120 K CB -0.049 31.929 32.500 -0.870 0.000 0.717 120 K HN 0.262 nan 8.250 nan 0.000 0.442 121 T N 0.841 115.108 114.554 -0.479 0.000 2.623 121 T HA -0.114 4.236 4.350 0.000 0.000 0.254 121 T C 1.781 176.364 174.700 -0.195 0.000 1.075 121 T CA 1.226 63.141 62.100 -0.308 0.000 1.177 121 T CB -0.474 68.189 68.868 -0.341 0.000 0.869 121 T HN 0.066 nan 8.240 nan 0.000 0.403 122 V N 1.715 121.502 119.914 -0.210 0.000 2.546 122 V HA -0.186 3.934 4.120 0.000 0.000 0.254 122 V C 2.256 178.302 176.094 -0.079 0.000 1.076 122 V CA 1.318 63.562 62.300 -0.094 0.000 1.087 122 V CB -0.795 30.985 31.823 -0.072 0.000 0.674 122 V HN 0.462 nan 8.190 nan 0.000 0.470 123 I N 0.199 120.700 120.570 -0.115 0.000 2.091 123 I HA -0.259 3.912 4.170 0.000 0.000 0.240 123 I C -0.044 176.045 176.117 -0.047 0.000 1.046 123 I CA 2.362 63.615 61.300 -0.079 0.000 1.306 123 I CB -1.670 36.277 38.000 -0.088 0.000 1.018 123 I HN 0.368 nan 8.210 nan 0.000 0.404 124 P HA -0.172 nan 4.420 nan 0.000 0.220 124 P C 1.113 178.408 177.300 -0.008 0.000 1.144 124 P CA 1.599 64.686 63.100 -0.023 0.000 0.800 124 P CB -0.030 31.657 31.700 -0.022 0.000 0.772 125 A N -1.877 120.941 122.820 -0.004 0.000 2.016 125 A HA -0.029 4.292 4.320 0.000 0.000 0.217 125 A C 2.033 179.625 177.584 0.012 0.000 1.162 125 A CA 1.090 53.136 52.037 0.014 0.000 0.662 125 A CB -0.925 18.093 19.000 0.031 0.000 0.812 125 A HN 0.120 nan 8.150 nan 0.000 0.450 126 M N -0.918 118.682 119.600 0.000 0.000 2.325 126 M HA 0.012 4.492 4.480 0.000 0.000 0.265 126 M C 1.873 178.173 176.300 -0.000 0.000 1.094 126 M CA 0.822 56.122 55.300 0.000 0.000 1.161 126 M CB -0.145 32.450 32.600 -0.008 0.000 1.358 126 M HN 0.213 nan 8.290 nan 0.000 0.446 127 K N 0.719 121.116 120.400 -0.005 0.000 2.103 127 K HA -0.185 4.135 4.320 0.000 0.000 0.207 127 K C 1.199 177.800 176.600 0.002 0.000 1.048 127 K CA 1.716 58.001 56.287 -0.003 0.000 0.930 127 K CB -0.338 32.158 32.500 -0.007 0.000 0.716 127 K HN 0.343 nan 8.250 nan 0.000 0.444 128 D N 0.676 121.079 120.400 0.005 0.000 2.095 128 D HA -0.142 4.498 4.640 0.000 0.000 0.192 128 D C 1.800 178.107 176.300 0.011 0.000 0.990 128 D CA 1.760 55.765 54.000 0.008 0.000 0.836 128 D CB -0.110 40.697 40.800 0.012 0.000 0.979 128 D HN 0.209 nan 8.370 nan 0.000 0.447 129 A N -0.689 122.139 122.820 0.014 0.000 2.131 129 A HA 0.152 4.473 4.320 0.000 0.000 0.220 129 A C 1.900 179.492 177.584 0.013 0.000 1.158 129 A CA 1.852 53.899 52.037 0.016 0.000 0.665 129 A CB -0.614 18.398 19.000 0.020 0.000 0.795 129 A HN 0.464 nan 8.150 nan 0.000 0.460 130 G N -3.767 105.039 108.800 0.010 0.000 2.179 130 G HA2 0.339 4.299 3.960 0.000 0.000 0.220 130 G HA3 0.339 4.299 3.960 0.000 0.000 0.220 130 G C 0.976 175.881 174.900 0.008 0.000 0.990 130 G CA 0.371 45.477 45.100 0.009 0.000 0.646 130 G HN 2.328 nan 8.290 nan 0.000 0.517 131 G N -2.130 106.674 108.800 0.007 0.000 2.356 131 G HA2 0.718 4.678 3.960 0.000 0.000 0.300 131 G HA3 0.718 4.678 3.960 0.000 0.000 0.300 131 G C 0.064 174.967 174.900 0.004 0.000 1.331 131 G CA 1.170 46.273 45.100 0.005 0.000 0.905 131 G HN 2.316 nan 8.290 nan 0.000 0.587 132 G N -1.681 107.120 108.800 0.002 0.000 2.325 132 G HA2 0.685 4.646 3.960 0.000 0.000 0.295 132 G HA3 0.685 4.646 3.960 0.000 0.000 0.295 132 G C -1.271 173.626 174.900 -0.004 0.000 1.274 132 G CA 0.845 45.945 45.100 0.000 0.000 0.857 132 G HN 1.852 nan 8.290 nan 0.000 0.499 133 S N -0.787 114.910 115.700 -0.005 0.000 2.614 133 S HA 0.687 5.157 4.470 0.000 0.000 0.288 133 S C -0.856 173.736 174.600 -0.013 0.000 1.137 133 S CA -0.542 57.653 58.200 -0.009 0.000 0.992 133 S CB 0.793 63.990 63.200 -0.005 0.000 1.026 133 S HN 0.576 nan 8.310 nan 0.000 0.486 134 I N 4.272 124.830 120.570 -0.020 0.000 2.321 134 I HA 0.419 4.589 4.170 0.000 0.000 0.291 134 I C -0.624 175.478 176.117 -0.024 0.000 0.998 134 I CA -0.556 60.730 61.300 -0.025 0.000 1.227 134 I CB 1.798 39.774 38.000 -0.040 0.000 1.368 134 I HN 0.296 nan 8.210 nan 0.000 0.466 135 V N 6.623 126.525 119.914 -0.021 0.000 2.304 135 V HA 0.280 4.400 4.120 0.000 0.000 0.278 135 V C -0.255 175.816 176.094 -0.038 0.000 1.018 135 V CA -0.780 61.503 62.300 -0.027 0.000 0.814 135 V CB 0.936 32.747 31.823 -0.020 0.000 1.021 135 V HN 0.601 nan 8.190 nan 0.000 0.440 136 N N 5.317 123.981 118.700 -0.059 0.000 2.401 136 N HA 0.265 5.005 4.740 0.000 0.000 0.255 136 N C -0.123 175.307 175.510 -0.133 0.000 1.110 136 N CA -0.403 52.599 53.050 -0.080 0.000 0.949 136 N CB 1.330 39.768 38.487 -0.083 0.000 1.110 136 N HN 0.401 nan 8.380 nan 0.000 0.490 137 I N 1.598 122.105 120.570 -0.105 0.000 2.349 137 I HA -0.018 4.152 4.170 0.000 0.000 0.302 137 I C 1.536 177.545 176.117 -0.180 0.000 1.180 137 I CA 0.387 61.613 61.300 -0.124 0.000 1.405 137 I CB -1.267 36.701 38.000 -0.054 0.000 1.474 137 I HN 0.363 nan 8.210 nan 0.000 0.632 138 S N 4.465 119.958 115.700 -0.344 0.000 2.206 138 S HA 0.485 4.955 4.470 0.000 0.000 0.233 138 S C 0.465 174.909 174.600 -0.260 0.000 1.255 138 S CA -0.054 57.903 58.200 -0.406 0.000 1.010 138 S CB 1.119 63.887 63.200 -0.719 0.000 0.970 138 S HN 0.622 nan 8.310 nan 0.000 0.437 139 S N -2.484 113.125 115.700 -0.152 0.000 2.643 139 S HA 0.622 5.092 4.470 0.000 0.000 0.270 139 S C 0.427 175.130 174.600 0.173 0.000 1.166 139 S CA 0.035 58.279 58.200 0.074 0.000 0.815 139 S CB 0.658 63.949 63.200 0.151 0.000 1.139 139 S HN 1.026 nan 8.310 nan 0.000 0.472 140 A N 1.117 124.052 122.820 0.192 0.000 2.019 140 A HA 0.211 4.531 4.320 0.000 0.000 0.219 140 A C 1.979 179.553 177.584 -0.017 0.000 1.164 140 A CA 1.925 54.015 52.037 0.089 0.000 0.644 140 A CB -1.140 17.981 19.000 0.203 0.000 0.805 140 A HN 1.307 nan 8.150 nan 0.000 0.449 141 A N -0.934 121.953 122.820 0.111 0.000 2.248 141 A HA 0.295 4.615 4.320 0.000 0.000 0.210 141 A C 1.786 179.393 177.584 0.038 0.000 1.174 141 A CA 1.259 53.380 52.037 0.140 0.000 0.750 141 A CB -0.615 18.626 19.000 0.401 0.000 0.780 141 A HN 0.747 nan 8.150 nan 0.000 0.478 142 G N -1.672 107.029 108.800 -0.165 0.000 3.324 142 G HA2 0.387 4.347 3.960 0.000 0.000 0.251 142 G HA3 0.387 4.347 3.960 0.000 0.000 0.251 142 G C 0.846 175.127 174.900 -1.032 0.000 1.072 142 G CA 0.069 44.803 45.100 -0.611 0.000 0.787 142 G HN 0.362 nan 8.290 nan 0.000 0.537 143 L N -0.241 120.609 121.223 -0.621 0.000 2.781 143 L HA 0.516 4.857 4.340 0.000 0.000 0.245 143 L C 0.585 177.272 176.870 -0.305 0.000 1.118 143 L CA 0.129 54.606 54.840 -0.605 0.000 0.918 143 L CB 0.198 41.972 42.059 -0.475 0.000 1.246 143 L HN 0.298 nan 8.230 nan 0.000 0.526 144 M N -2.936 116.615 119.600 -0.081 0.000 2.833 144 M HA 0.558 5.038 4.480 0.000 0.000 0.270 144 M C -0.436 176.021 176.300 0.261 0.000 1.209 144 M CA -0.672 54.699 55.300 0.119 0.000 0.826 144 M CB 1.223 33.775 32.600 -0.080 0.000 1.657 144 M HN -0.160 nan 8.290 nan 0.000 0.492 145 G N 2.076 110.997 108.800 0.202 0.000 2.439 145 G HA2 0.479 4.440 3.960 0.000 0.000 0.298 145 G HA3 0.479 4.440 3.960 0.000 0.000 0.298 145 G C -0.699 174.228 174.900 0.047 0.000 1.044 145 G CA -0.471 44.721 45.100 0.153 0.000 1.168 145 G HN 0.639 nan 8.290 nan 0.000 0.433 146 L N 2.945 124.205 121.223 0.062 0.000 2.278 146 L HA 0.404 4.744 4.340 0.000 0.000 0.287 146 L C 1.114 178.001 176.870 0.028 0.000 1.072 146 L CA -0.544 54.289 54.840 -0.010 0.000 0.819 146 L CB 0.931 42.991 42.059 0.001 0.000 1.176 146 L HN 0.590 nan 8.230 nan 0.000 0.435 147 A N 4.515 127.333 122.820 -0.004 0.000 2.429 147 A HA 0.275 4.595 4.320 0.000 0.000 0.242 147 A C 1.178 178.724 177.584 -0.063 0.000 1.088 147 A CA -0.118 51.899 52.037 -0.033 0.000 0.784 147 A CB 0.197 19.163 19.000 -0.057 0.000 1.038 147 A HN 0.945 nan 8.150 nan 0.000 0.501 148 L N -1.060 120.076 121.223 -0.145 0.000 4.813 148 L HA -0.280 4.061 4.340 0.000 0.000 0.434 148 L C 1.414 178.256 176.870 -0.047 0.000 1.106 148 L CA 1.171 55.904 54.840 -0.179 0.000 0.991 148 L CB -2.859 39.049 42.059 -0.252 0.000 2.005 148 L HN 1.001 nan 8.230 nan 0.000 0.817 149 T N -5.632 108.938 114.554 0.027 0.000 3.001 149 T HA 0.230 4.580 4.350 0.000 0.000 0.251 149 T C 1.201 175.983 174.700 0.138 0.000 1.040 149 T CA 0.754 62.910 62.100 0.093 0.000 0.985 149 T CB 1.354 70.344 68.868 0.204 0.000 1.011 149 T HN 0.345 nan 8.240 nan 0.000 0.509 150 S N 2.339 118.111 115.700 0.119 0.000 4.152 150 S HA -0.374 4.096 4.470 0.000 0.000 0.538 150 S C 2.008 176.688 174.600 0.132 0.000 1.066 150 S CA 3.524 61.818 58.200 0.157 0.000 3.499 150 S CB -1.595 61.712 63.200 0.178 0.000 2.223 150 S HN 1.090 nan 8.310 nan 0.000 0.462 151 S N 0.019 115.730 115.700 0.019 0.000 2.402 151 S HA -0.215 4.255 4.470 0.000 0.000 0.233 151 S C 1.630 176.155 174.600 -0.126 0.000 1.030 151 S CA 2.123 60.107 58.200 -0.360 0.000 1.003 151 S CB -0.857 61.992 63.200 -0.586 0.000 0.813 151 S HN 0.771 nan 8.310 nan 0.000 0.477 152 Y N 2.827 123.074 120.300 -0.089 0.000 2.314 152 Y HA 0.183 4.734 4.550 0.002 0.000 0.293 152 Y C 2.389 178.312 175.900 0.038 0.000 1.129 152 Y CA 0.699 58.782 58.100 -0.028 0.000 1.201 152 Y CB -0.846 37.612 38.460 -0.003 0.000 0.999 152 Y HN 0.280 nan 8.280 nan 0.000 0.541 153 G N 0.002 108.942 108.800 0.233 0.000 2.434 153 G HA2 -0.250 3.710 3.960 0.000 0.000 0.214 153 G HA3 -0.250 3.710 3.960 0.000 0.000 0.214 153 G C 1.840 176.884 174.900 0.240 0.000 1.202 153 G CA 0.957 46.204 45.100 0.246 0.000 0.788 153 G HN 0.541 nan 8.290 nan 0.000 0.539 154 A N 0.595 123.492 122.820 0.128 0.000 1.883 154 A HA -0.032 4.288 4.320 0.000 0.000 0.217 154 A C 2.665 180.293 177.584 0.075 0.000 1.186 154 A CA 2.345 54.441 52.037 0.098 0.000 0.624 154 A CB -0.960 18.101 19.000 0.102 0.000 0.822 154 A HN 0.329 nan 8.150 nan 0.000 0.444 155 S N -0.175 115.502 115.700 -0.039 0.000 2.427 155 S HA -0.216 4.255 4.470 0.000 0.000 0.231 155 S C 2.093 176.650 174.600 -0.072 0.000 1.045 155 S CA 1.785 59.932 58.200 -0.089 0.000 1.154 155 S CB -0.304 62.795 63.200 -0.168 0.000 1.093 155 S HN 0.524 nan 8.310 nan 0.000 0.422 156 K N -0.126 120.164 120.400 -0.184 0.000 2.218 156 K HA -0.131 4.189 4.320 0.000 0.000 0.205 156 K C 1.666 178.231 176.600 -0.058 0.000 1.046 156 K CA 1.080 57.243 56.287 -0.207 0.000 0.933 156 K CB -0.499 31.753 32.500 -0.413 0.000 0.728 156 K HN 0.543 nan 8.250 nan 0.000 0.454 157 W N 0.822 122.075 121.300 -0.078 0.000 2.436 157 W HA -0.022 4.611 4.660 -0.045 0.000 0.284 157 W C 2.368 178.873 176.519 -0.022 0.000 1.225 157 W CA 1.426 58.757 57.345 -0.024 0.000 1.271 157 W CB -0.635 28.814 29.460 -0.018 0.000 1.114 157 W HN 0.213 nan 8.180 nan 0.000 0.559 158 G N -0.124 108.791 108.800 0.193 0.000 2.421 158 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 158 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 158 G C 1.449 176.381 174.900 0.052 0.000 1.171 158 G CA 1.598 46.759 45.100 0.103 0.000 0.775 158 G HN 0.110 nan 8.290 nan 0.000 0.543 159 V N 1.050 120.968 119.914 0.007 0.000 2.295 159 V HA -0.207 3.913 4.120 0.000 0.000 0.246 159 V C 2.767 178.846 176.094 -0.025 0.000 1.049 159 V CA 2.268 64.549 62.300 -0.030 0.000 1.024 159 V CB -0.568 31.201 31.823 -0.090 0.000 0.648 159 V HN 0.475 nan 8.190 nan 0.000 0.447 160 R N 0.638 121.126 120.500 -0.020 0.000 2.103 160 R HA -0.167 4.173 4.340 0.000 0.000 0.242 160 R C 2.239 178.555 176.300 0.025 0.000 1.142 160 R CA 2.140 58.246 56.100 0.009 0.000 0.960 160 R CB -0.805 29.474 30.300 -0.035 0.000 0.858 160 R HN 0.510 nan 8.270 nan 0.000 0.439 161 G N 0.504 109.338 108.800 0.057 0.000 2.396 161 G HA2 -0.190 3.770 3.960 0.000 0.000 0.214 161 G HA3 -0.190 3.770 3.960 0.000 0.000 0.214 161 G C 1.253 176.174 174.900 0.035 0.000 1.166 161 G CA 0.394 45.530 45.100 0.060 0.000 0.793 161 G HN 0.268 nan 8.290 nan 0.000 0.533 162 L N 1.354 122.595 121.223 0.030 0.000 2.056 162 L HA 0.022 4.362 4.340 0.000 0.000 0.207 162 L C 3.005 179.885 176.870 0.016 0.000 1.078 162 L CA 1.908 56.764 54.840 0.027 0.000 0.749 162 L CB -0.712 41.368 42.059 0.036 0.000 0.901 162 L HN 0.176 nan 8.230 nan 0.000 0.433 163 S N -0.425 115.277 115.700 0.004 0.000 2.368 163 S HA -0.280 4.190 4.470 0.000 0.000 0.226 163 S C 1.950 176.546 174.600 -0.007 0.000 1.044 163 S CA 1.813 60.008 58.200 -0.009 0.000 1.062 163 S CB -0.311 62.878 63.200 -0.019 0.000 0.931 163 S HN 0.438 nan 8.310 nan 0.000 0.440 164 K N 0.638 121.038 120.400 -0.000 0.000 2.026 164 K HA -0.100 4.220 4.320 0.000 0.000 0.208 164 K C 2.279 178.877 176.600 -0.004 0.000 1.048 164 K CA 1.520 57.805 56.287 -0.004 0.000 0.929 164 K CB -0.535 31.967 32.500 0.003 0.000 0.713 164 K HN 0.410 nan 8.250 nan 0.000 0.439 165 L N -0.780 120.445 121.223 0.004 0.000 2.083 165 L HA 0.008 4.349 4.340 0.000 0.000 0.209 165 L C 2.221 179.092 176.870 0.002 0.000 1.083 165 L CA 1.840 56.683 54.840 0.004 0.000 0.752 165 L CB -0.762 41.303 42.059 0.010 0.000 0.899 165 L HN -0.044 nan 8.230 nan 0.000 0.433 166 A N 0.125 122.947 122.820 0.003 0.000 1.969 166 A HA 0.149 4.469 4.320 0.000 0.000 0.218 166 A C 2.497 180.073 177.584 -0.013 0.000 1.169 166 A CA 1.490 53.526 52.037 -0.002 0.000 0.635 166 A CB -0.953 18.044 19.000 -0.004 0.000 0.810 166 A HN 0.626 nan 8.150 nan 0.000 0.445 167 A N -0.688 122.122 122.820 -0.017 0.000 1.929 167 A HA 0.067 4.387 4.320 0.000 0.000 0.216 167 A C 2.256 179.824 177.584 -0.027 0.000 1.176 167 A CA 1.484 53.505 52.037 -0.027 0.000 0.628 167 A CB -0.931 18.049 19.000 -0.034 0.000 0.816 167 A HN 0.900 nan 8.150 nan 0.000 0.444 168 V N 0.057 119.958 119.914 -0.022 0.000 2.626 168 V HA -0.180 3.940 4.120 0.000 0.000 0.252 168 V C 1.968 178.053 176.094 -0.015 0.000 1.067 168 V CA 2.538 64.826 62.300 -0.021 0.000 1.081 168 V CB -0.486 31.328 31.823 -0.016 0.000 0.686 168 V HN 0.661 nan 8.190 nan 0.000 0.468 169 E N -0.086 120.107 120.200 -0.011 0.000 2.086 169 E HA -0.011 4.340 4.350 0.000 0.000 0.190 169 E C 1.927 178.521 176.600 -0.009 0.000 0.975 169 E CA 1.245 57.641 56.400 -0.007 0.000 0.813 169 E CB -0.055 29.644 29.700 -0.002 0.000 0.768 169 E HN 0.568 nan 8.360 nan 0.000 0.457 170 L N 0.336 121.551 121.223 -0.013 0.000 2.592 170 L HA 0.156 4.496 4.340 0.000 0.000 0.227 170 L C 2.211 179.072 176.870 -0.014 0.000 1.127 170 L CA -0.013 54.818 54.840 -0.014 0.000 0.884 170 L CB -0.097 41.950 42.059 -0.020 0.000 1.065 170 L HN 0.153 nan 8.230 nan 0.000 0.457 171 G N 0.862 109.652 108.800 -0.017 0.000 2.624 171 G HA2 -0.316 3.644 3.960 0.000 0.000 0.221 171 G HA3 -0.316 3.644 3.960 0.000 0.000 0.221 171 G C 1.166 176.063 174.900 -0.006 0.000 1.169 171 G CA 1.582 46.670 45.100 -0.019 0.000 0.771 171 G HN 0.414 nan 8.290 nan 0.000 0.598 172 T N -0.286 114.267 114.554 -0.001 0.000 3.327 172 T HA 0.379 4.729 4.350 0.000 0.000 0.241 172 T C 0.019 174.722 174.700 0.006 0.000 0.907 172 T CA 0.102 62.206 62.100 0.006 0.000 0.931 172 T CB 0.255 69.127 68.868 0.008 0.000 1.112 172 T HN 0.297 nan 8.240 nan 0.000 0.589 173 D N 1.094 121.496 120.400 0.003 0.000 2.602 173 D HA 0.143 4.784 4.640 0.000 0.000 0.265 173 D C 0.538 176.841 176.300 0.004 0.000 1.454 173 D CA -0.364 53.637 54.000 0.002 0.000 0.795 173 D CB 0.613 41.411 40.800 -0.003 0.000 1.140 173 D HN 0.128 nan 8.370 nan 0.000 0.486 174 R N 0.058 120.563 120.500 0.008 0.000 3.875 174 R HA -0.188 4.152 4.340 0.000 0.000 0.321 174 R C -0.423 175.879 176.300 0.004 0.000 1.196 174 R CA 0.536 56.643 56.100 0.011 0.000 0.868 174 R CB -1.999 28.310 30.300 0.015 0.000 1.333 174 R HN 0.187 nan 8.270 nan 0.000 0.522 175 I N 1.149 121.717 120.570 -0.004 0.000 2.297 175 I HA 0.189 4.359 4.170 0.000 0.000 0.291 175 I C 0.532 176.639 176.117 -0.016 0.000 1.033 175 I CA 0.088 61.381 61.300 -0.011 0.000 1.253 175 I CB 1.066 39.055 38.000 -0.018 0.000 1.396 175 I HN 0.018 nan 8.210 nan 0.000 0.476 176 R N 5.166 125.657 120.500 -0.015 0.000 2.346 176 R HA 0.788 5.128 4.340 0.000 0.000 0.311 176 R C -1.248 175.039 176.300 -0.023 0.000 0.983 176 R CA -0.741 55.348 56.100 -0.020 0.000 0.880 176 R CB 1.790 32.083 30.300 -0.012 0.000 1.100 176 R HN 0.329 nan 8.270 nan 0.000 0.453 177 V N 2.563 122.460 119.914 -0.028 0.000 2.686 177 V HA 0.461 4.581 4.120 0.000 0.000 0.306 177 V C -0.750 175.327 176.094 -0.028 0.000 1.065 177 V CA -1.051 61.232 62.300 -0.029 0.000 0.894 177 V CB 2.099 33.904 31.823 -0.030 0.000 1.004 177 V HN 0.864 nan 8.190 nan 0.000 0.424 178 N N 0.965 119.649 118.700 -0.026 0.000 2.396 178 N HA 0.646 5.387 4.740 0.000 0.000 0.275 178 N C -1.015 174.479 175.510 -0.028 0.000 1.218 178 N CA -0.759 52.280 53.050 -0.020 0.000 0.812 178 N CB 2.255 40.734 38.487 -0.014 0.000 1.592 178 N HN 0.791 nan 8.380 nan 0.000 0.480 179 S N -0.207 115.487 115.700 -0.011 0.000 2.541 179 S HA 0.692 5.162 4.470 0.000 0.000 0.283 179 S C -0.512 174.048 174.600 -0.067 0.000 1.196 179 S CA -0.702 57.451 58.200 -0.079 0.000 1.062 179 S CB 1.318 64.476 63.200 -0.070 0.000 1.009 179 S HN 0.262 nan 8.310 nan 0.000 0.502 180 V N 3.471 123.257 119.914 -0.212 0.000 2.409 180 V HA 0.351 4.472 4.120 0.000 0.000 0.291 180 V C -0.484 175.470 176.094 -0.233 0.000 1.020 180 V CA -0.586 61.653 62.300 -0.101 0.000 0.848 180 V CB 0.991 32.781 31.823 -0.056 0.000 0.990 180 V HN 0.957 nan 8.190 nan 0.000 0.430 181 H N 5.594 124.645 119.070 -0.031 0.000 2.486 181 H HA 0.283 4.853 4.556 0.025 0.000 0.239 181 H C -2.487 172.855 175.328 0.024 0.000 1.480 181 H CA -1.651 54.381 56.048 -0.026 0.000 1.324 181 H CB 1.273 30.993 29.762 -0.072 0.000 1.486 181 H HN 0.463 nan 8.280 nan 0.000 0.544 182 P HA 0.087 nan 4.420 nan 0.000 0.272 182 P C 0.607 178.032 177.300 0.207 0.000 1.230 182 P CA -0.026 63.158 63.100 0.139 0.000 0.788 182 P CB 1.777 33.538 31.700 0.102 0.000 0.949 183 G N 0.438 109.377 108.800 0.231 0.000 2.971 183 G HA2 0.439 4.399 3.960 0.000 0.000 0.235 183 G HA3 0.439 4.399 3.960 0.000 0.000 0.235 183 G C -0.444 174.589 174.900 0.221 0.000 1.351 183 G CA -0.934 44.391 45.100 0.375 0.000 1.039 183 G HN 0.456 nan 8.290 nan 0.000 0.563 184 M N 1.935 121.584 119.600 0.083 0.000 2.861 184 M HA 0.152 4.633 4.480 0.000 0.000 0.347 184 M C -0.015 176.287 176.300 0.004 0.000 1.791 184 M CA 0.431 55.703 55.300 -0.046 0.000 1.332 184 M CB -1.050 31.411 32.600 -0.231 0.000 2.040 184 M HN 0.291 nan 8.290 nan 0.000 0.463 185 T N 4.316 118.890 114.554 0.033 0.000 2.928 185 T HA 0.215 4.565 4.350 0.000 0.000 0.284 185 T C -1.022 173.715 174.700 0.063 0.000 1.008 185 T CA -0.289 61.845 62.100 0.056 0.000 1.057 185 T CB 0.648 69.550 68.868 0.056 0.000 1.018 185 T HN 0.371 nan 8.240 nan 0.000 0.493 186 Y N 2.254 122.525 120.300 -0.048 0.000 2.600 186 Y HA 0.432 4.981 4.550 -0.001 0.000 0.351 186 Y C 0.595 176.471 175.900 -0.041 0.000 1.042 186 Y CA 0.014 58.080 58.100 -0.057 0.000 1.333 186 Y CB 0.047 38.475 38.460 -0.054 0.000 1.172 186 Y HN 0.616 nan 8.280 nan 0.000 0.517 187 T N 5.609 119.984 114.554 -0.298 0.000 2.907 187 T HA 0.364 4.714 4.350 0.000 0.000 0.290 187 T C -1.983 172.516 174.700 -0.335 0.000 1.066 187 T CA -2.385 59.576 62.100 -0.231 0.000 1.012 187 T CB 1.781 70.579 68.868 -0.117 0.000 1.184 187 T HN 0.239 nan 8.240 nan 0.000 0.522 188 P HA -0.097 nan 4.420 nan 0.000 0.215 188 P C 1.677 178.868 177.300 -0.181 0.000 1.157 188 P CA 1.443 64.424 63.100 -0.199 0.000 0.868 188 P CB -0.108 31.521 31.700 -0.119 0.000 0.788 189 M N -0.249 119.266 119.600 -0.141 0.000 2.202 189 M HA -0.130 4.350 4.480 0.000 0.000 0.262 189 M C 1.505 177.718 176.300 -0.146 0.000 1.063 189 M CA 2.696 57.925 55.300 -0.119 0.000 1.097 189 M CB -1.741 30.805 32.600 -0.090 0.000 1.382 189 M HN -0.078 nan 8.290 nan 0.000 0.413 190 T N -2.928 111.509 114.554 -0.195 0.000 3.051 190 T HA 0.461 4.811 4.350 0.000 0.000 0.255 190 T C 1.903 176.447 174.700 -0.259 0.000 1.085 190 T CA 0.377 62.353 62.100 -0.207 0.000 1.109 190 T CB -0.651 68.105 68.868 -0.186 0.000 0.921 190 T HN 0.434 nan 8.240 nan 0.000 0.488 191 A N 2.363 124.955 122.820 -0.379 0.000 1.902 191 A HA -0.083 4.237 4.320 0.000 0.000 0.217 191 A C 2.284 179.769 177.584 -0.165 0.000 1.181 191 A CA 2.012 53.823 52.037 -0.376 0.000 0.623 191 A CB -0.870 17.864 19.000 -0.444 0.000 0.818 191 A HN 0.650 nan 8.150 nan 0.000 0.443 192 E N 0.120 120.233 120.200 -0.145 0.000 2.097 192 E HA -0.180 4.171 4.350 0.000 0.000 0.196 192 E C 1.780 178.334 176.600 -0.076 0.000 1.000 192 E CA 2.370 58.716 56.400 -0.091 0.000 0.804 192 E CB -1.003 28.647 29.700 -0.084 0.000 0.740 192 E HN 0.449 nan 8.360 nan 0.000 0.454 193 T N -1.233 113.265 114.554 -0.093 0.000 2.737 193 T HA -0.071 4.279 4.350 0.000 0.000 0.269 193 T C 1.479 176.137 174.700 -0.070 0.000 1.040 193 T CA 1.882 63.932 62.100 -0.083 0.000 1.142 193 T CB -0.495 68.308 68.868 -0.109 0.000 0.861 193 T HN 0.566 nan 8.240 nan 0.000 0.456 194 G N -0.288 108.470 108.800 -0.069 0.000 2.273 194 G HA2 -0.097 3.863 3.960 0.000 0.000 0.162 194 G HA3 -0.097 3.863 3.960 0.000 0.000 0.162 194 G C 0.029 174.894 174.900 -0.058 0.000 1.006 194 G CA -0.564 44.506 45.100 -0.050 0.000 0.704 194 G HN 0.357 nan 8.290 nan 0.000 0.487 195 I N 1.913 122.433 120.570 -0.083 0.000 2.813 195 I HA 0.362 4.532 4.170 0.000 0.000 0.287 195 I C 0.983 177.162 176.117 0.103 0.000 1.196 195 I CA 0.164 61.410 61.300 -0.091 0.000 1.421 195 I CB 0.406 38.343 38.000 -0.107 0.000 1.365 195 I HN 0.536 nan 8.210 nan 0.000 0.591 196 R N 4.799 125.302 120.500 0.005 0.000 2.621 196 R HA 0.543 4.883 4.340 0.000 0.000 0.284 196 R C -0.999 175.154 176.300 -0.244 0.000 0.998 196 R CA -1.009 55.053 56.100 -0.064 0.000 0.895 196 R CB 1.433 31.698 30.300 -0.058 0.000 1.195 196 R HN 0.628 nan 8.270 nan 0.000 0.450 197 Q N 1.519 120.986 119.800 -0.554 0.000 2.306 197 Q HA 0.672 5.012 4.340 0.000 0.000 0.241 197 Q C -0.121 175.729 176.000 -0.251 0.000 0.948 197 Q CA -0.477 55.042 55.803 -0.473 0.000 0.886 197 Q CB 1.533 29.833 28.738 -0.729 0.000 1.227 197 Q HN 0.982 nan 8.270 nan 0.000 0.457 198 G N 0.729 109.432 108.800 -0.162 0.000 2.335 198 G HA2 -0.065 3.895 3.960 0.000 0.000 0.592 198 G HA3 -0.065 3.895 3.960 0.000 0.000 0.592 198 G C -1.350 173.515 174.900 -0.059 0.000 1.442 198 G CA -1.047 43.993 45.100 -0.101 0.000 0.976 198 G HN 0.549 nan 8.290 nan 0.000 0.652 199 E N 0.472 120.646 120.200 -0.043 0.000 2.406 199 E HA 0.399 4.750 4.350 0.000 0.000 0.258 199 E C 1.326 177.915 176.600 -0.018 0.000 1.043 199 E CA 1.461 57.845 56.400 -0.026 0.000 0.929 199 E CB 0.684 30.371 29.700 -0.022 0.000 0.969 199 E HN 2.176 nan 8.360 nan 0.000 0.462 200 G N 4.298 113.093 108.800 -0.009 0.000 2.141 200 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 200 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 200 G C 0.737 175.643 174.900 0.010 0.000 0.982 200 G CA 0.049 45.149 45.100 -0.001 0.000 0.662 200 G HN 0.443 nan 8.290 nan 0.000 0.527 201 N N -0.746 117.961 118.700 0.012 0.000 2.353 201 N HA 0.185 4.925 4.740 0.000 0.000 0.185 201 N C -0.146 175.424 175.510 0.099 0.000 1.098 201 N CA 0.396 53.458 53.050 0.020 0.000 0.872 201 N CB 0.143 38.610 38.487 -0.033 0.000 0.970 201 N HN 0.472 nan 8.380 nan 0.000 0.467 202 Y N 0.281 120.535 120.300 -0.078 0.000 2.544 202 Y HA 0.380 4.930 4.550 0.001 0.000 0.347 202 Y C -2.157 173.689 175.900 -0.090 0.000 1.089 202 Y CA -2.865 55.174 58.100 -0.102 0.000 1.230 202 Y CB 1.249 39.616 38.460 -0.155 0.000 1.101 202 Y HN -0.082 nan 8.280 nan 0.000 0.641 203 P HA -0.185 nan 4.420 nan 0.000 0.216 203 P C 0.734 177.902 177.300 -0.219 0.000 1.154 203 P CA 1.818 64.861 63.100 -0.095 0.000 0.865 203 P CB 0.432 32.120 31.700 -0.021 0.000 0.789 204 N N -1.779 116.673 118.700 -0.412 0.000 2.627 204 N HA -0.025 4.715 4.740 0.000 0.000 0.196 204 N C 0.095 175.325 175.510 -0.467 0.000 1.268 204 N CA 0.842 53.640 53.050 -0.419 0.000 0.904 204 N CB -0.518 37.762 38.487 -0.345 0.000 1.016 204 N HN 0.121 nan 8.380 nan 0.000 0.448 205 T N -0.924 113.338 114.554 -0.487 0.000 2.886 205 T HA 0.292 4.642 4.350 0.000 0.000 0.292 205 T C -2.003 172.620 174.700 -0.129 0.000 1.012 205 T CA -2.213 59.718 62.100 -0.282 0.000 0.982 205 T CB 1.512 70.124 68.868 -0.427 0.000 1.018 205 T HN -0.256 nan 8.240 nan 0.000 0.451 206 P HA -0.078 nan 4.420 nan 0.000 0.216 206 P C 1.385 178.671 177.300 -0.022 0.000 1.157 206 P CA 1.536 64.624 63.100 -0.020 0.000 0.880 206 P CB 0.058 31.761 31.700 0.004 0.000 0.791 207 M N -2.404 117.185 119.600 -0.018 0.000 2.686 207 M HA 0.102 4.582 4.480 0.000 0.000 0.246 207 M C 1.331 177.619 176.300 -0.021 0.000 1.096 207 M CA 1.026 56.318 55.300 -0.013 0.000 1.076 207 M CB -0.772 31.827 32.600 -0.002 0.000 1.504 207 M HN 0.096 nan 8.290 nan 0.000 0.524 208 G N 1.533 110.308 108.800 -0.042 0.000 2.189 208 G HA2 -0.326 3.635 3.960 0.000 0.000 0.267 208 G HA3 -0.326 3.635 3.960 0.000 0.000 0.267 208 G C 0.141 175.037 174.900 -0.008 0.000 0.975 208 G CA 1.136 46.213 45.100 -0.039 0.000 0.644 208 G HN 0.520 nan 8.290 nan 0.000 0.537 209 R N -1.089 119.414 120.500 0.005 0.000 2.906 209 R HA 0.827 5.168 4.340 0.000 0.000 0.258 209 R C -0.069 176.273 176.300 0.070 0.000 1.156 209 R CA -0.474 55.653 56.100 0.046 0.000 0.996 209 R CB 0.428 30.727 30.300 -0.000 0.000 1.259 209 R HN 1.085 nan 8.270 nan 0.000 0.462 210 V N -1.481 118.462 119.914 0.048 0.000 2.837 210 V HA 0.904 5.024 4.120 0.000 0.000 0.310 210 V C 0.428 176.534 176.094 0.020 0.000 1.059 210 V CA -0.181 62.143 62.300 0.039 0.000 1.004 210 V CB 1.247 33.064 31.823 -0.010 0.000 1.045 210 V HN 0.897 nan 8.190 nan 0.000 0.465 214 P HA -0.067 nan 4.420 nan 0.000 0.220 214 P C 1.227 178.545 177.300 0.030 0.000 1.148 214 P CA 1.638 64.762 63.100 0.040 0.000 0.803 214 P CB 0.126 31.846 31.700 0.033 0.000 0.782 215 G N 0.270 109.087 108.800 0.027 0.000 2.448 215 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 215 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 215 G C 1.276 176.187 174.900 0.018 0.000 1.127 215 G CA 0.531 45.643 45.100 0.019 0.000 0.766 215 G HN 0.328 nan 8.290 nan 0.000 0.552 216 E N -0.020 120.194 120.200 0.023 0.000 2.285 216 E HA 0.025 4.375 4.350 0.000 0.000 0.194 216 E C 2.221 178.837 176.600 0.026 0.000 0.997 216 E CA 0.174 56.588 56.400 0.023 0.000 0.845 216 E CB 0.083 29.798 29.700 0.025 0.000 0.782 216 E HN 0.391 nan 8.360 nan 0.000 0.491 217 I N 1.076 121.663 120.570 0.029 0.000 2.480 217 I HA -0.029 4.141 4.170 0.000 0.000 0.251 217 I C 2.504 178.634 176.117 0.021 0.000 1.124 217 I CA 0.677 61.995 61.300 0.030 0.000 1.444 217 I CB -1.256 36.765 38.000 0.035 0.000 1.098 217 I HN -0.029 nan 8.210 nan 0.000 0.428 218 A N 1.546 124.376 122.820 0.017 0.000 1.933 218 A HA -0.089 4.231 4.320 0.000 0.000 0.218 218 A C 2.453 180.042 177.584 0.009 0.000 1.175 218 A CA 1.863 53.907 52.037 0.011 0.000 0.628 218 A CB -1.312 17.694 19.000 0.009 0.000 0.814 218 A HN 0.431 nan 8.150 nan 0.000 0.444 219 G N -0.778 108.029 108.800 0.011 0.000 2.443 219 G HA2 0.064 4.025 3.960 0.000 0.000 0.219 219 G HA3 0.064 4.025 3.960 0.000 0.000 0.219 219 G C 1.615 176.522 174.900 0.011 0.000 1.131 219 G CA 1.232 46.338 45.100 0.010 0.000 0.775 219 G HN 0.760 nan 8.290 nan 0.000 0.547 220 A N 0.052 122.880 122.820 0.014 0.000 1.929 220 A HA 0.173 4.494 4.320 0.000 0.000 0.216 220 A C 2.565 180.155 177.584 0.010 0.000 1.176 220 A CA 1.528 53.575 52.037 0.015 0.000 0.628 220 A CB -0.452 18.561 19.000 0.021 0.000 0.816 220 A HN 0.212 nan 8.150 nan 0.000 0.444 221 V N -0.457 119.461 119.914 0.007 0.000 2.244 221 V HA -0.212 3.909 4.120 0.000 0.000 0.244 221 V C 2.586 178.680 176.094 0.000 0.000 1.042 221 V CA 1.983 64.284 62.300 0.002 0.000 1.006 221 V CB -0.680 31.143 31.823 -0.000 0.000 0.641 221 V HN 0.350 nan 8.190 nan 0.000 0.446 222 V N 0.459 120.373 119.914 0.001 0.000 2.380 222 V HA -0.297 3.824 4.120 0.000 0.000 0.251 222 V C 2.573 178.668 176.094 0.001 0.000 1.063 222 V CA 2.218 64.518 62.300 -0.001 0.000 1.055 222 V CB -0.772 31.050 31.823 -0.001 0.000 0.657 222 V HN 0.532 nan 8.190 nan 0.000 0.455 223 K N 0.169 120.572 120.400 0.005 0.000 2.097 223 K HA -0.149 4.172 4.320 0.000 0.000 0.206 223 K C 1.980 178.585 176.600 0.008 0.000 1.049 223 K CA 1.695 57.986 56.287 0.007 0.000 0.933 223 K CB -0.266 32.240 32.500 0.010 0.000 0.717 223 K HN 0.468 nan 8.250 nan 0.000 0.442 224 L N 0.431 121.657 121.223 0.006 0.000 2.131 224 L HA -0.132 4.208 4.340 0.000 0.000 0.206 224 L C 2.425 179.296 176.870 0.002 0.000 1.087 224 L CA 0.211 55.054 54.840 0.005 0.000 0.767 224 L CB -0.321 41.738 42.059 0.001 0.000 0.917 224 L HN 0.064 nan 8.230 nan 0.000 0.441 225 L N -0.060 121.163 121.223 -0.000 0.000 2.027 225 L HA -0.076 4.264 4.340 0.000 0.000 0.206 225 L C 1.813 178.683 176.870 0.000 0.000 1.074 225 L CA 1.009 55.848 54.840 -0.003 0.000 0.745 225 L CB -0.680 41.375 42.059 -0.007 0.000 0.898 225 L HN 0.293 nan 8.230 nan 0.000 0.433 226 S N -0.433 115.268 115.700 0.002 0.000 2.573 226 S HA -0.040 4.430 4.470 0.000 0.000 0.277 226 S C 0.722 175.327 174.600 0.009 0.000 1.346 226 S CA -0.068 58.134 58.200 0.004 0.000 1.034 226 S CB 0.349 63.551 63.200 0.004 0.000 0.879 226 S HN 0.346 nan 8.310 nan 0.000 0.528 227 D N 1.163 121.569 120.400 0.010 0.000 2.350 227 D HA -0.001 4.639 4.640 0.000 0.000 0.216 227 D C 1.527 177.840 176.300 0.021 0.000 0.968 227 D CA 0.975 54.985 54.000 0.016 0.000 0.894 227 D CB -0.660 40.148 40.800 0.013 0.000 0.909 227 D HN 0.629 nan 8.370 nan 0.000 0.520 228 T N -0.101 114.464 114.554 0.018 0.000 2.778 228 T HA -0.141 4.210 4.350 0.000 0.000 0.269 228 T C 1.576 176.295 174.700 0.031 0.000 1.050 228 T CA 1.433 63.545 62.100 0.020 0.000 1.137 228 T CB -0.268 68.609 68.868 0.015 0.000 0.860 228 T HN 0.276 nan 8.240 nan 0.000 0.468 229 S N 1.541 117.262 115.700 0.034 0.000 2.685 229 S HA 0.127 4.598 4.470 0.000 0.000 0.240 229 S C 0.966 175.606 174.600 0.067 0.000 0.967 229 S CA -0.484 57.743 58.200 0.046 0.000 1.009 229 S CB -0.338 62.880 63.200 0.029 0.000 0.776 229 S HN 0.446 nan 8.310 nan 0.000 0.467 230 S N 1.432 117.176 115.700 0.073 0.000 3.911 230 S HA 0.174 4.644 4.470 0.000 0.000 0.188 230 S C -0.090 174.636 174.600 0.210 0.000 1.147 230 S CA -0.429 57.830 58.200 0.098 0.000 0.961 230 S CB -0.896 62.345 63.200 0.067 0.000 1.582 230 S HN 0.630 nan 8.310 nan 0.000 0.458 231 Y N -0.338 119.961 120.300 -0.001 0.000 3.338 231 Y HA 0.022 4.575 4.550 0.004 0.000 0.366 231 Y C -0.639 175.260 175.900 -0.001 0.000 0.980 231 Y CA -0.365 57.734 58.100 -0.001 0.000 0.989 231 Y CB -0.316 38.143 38.460 -0.001 0.000 1.313 231 Y HN 0.326 nan 8.280 nan 0.000 0.465 232 V N 2.970 122.884 119.914 0.000 0.000 2.320 232 V HA 0.587 4.708 4.120 0.000 0.000 0.265 232 V C 0.258 176.312 176.094 -0.067 0.000 1.048 232 V CA 0.571 62.844 62.300 -0.044 0.000 0.865 232 V CB 0.764 32.589 31.823 0.003 0.000 1.043 232 V HN 0.346 nan 8.190 nan 0.000 0.474 233 T N 1.207 115.693 114.554 -0.114 0.000 2.933 233 T HA 0.628 4.978 4.350 0.000 0.000 0.305 233 T C 0.612 175.262 174.700 -0.083 0.000 1.092 233 T CA 0.340 62.386 62.100 -0.089 0.000 1.008 233 T CB 1.757 70.564 68.868 -0.101 0.000 1.102 233 T HN 1.687 nan 8.240 nan 0.000 0.469 234 G N 1.257 110.025 108.800 -0.054 0.000 2.179 234 G HA2 0.156 4.116 3.960 0.000 0.000 0.257 234 G HA3 0.156 4.116 3.960 0.000 0.000 0.257 234 G C 0.332 175.209 174.900 -0.038 0.000 1.010 234 G CA 0.200 45.274 45.100 -0.044 0.000 0.736 234 G HN 1.520 nan 8.290 nan 0.000 0.513 235 A N -0.293 122.508 122.820 -0.033 0.000 2.299 235 A HA 0.884 5.205 4.320 0.000 0.000 0.332 235 A C 0.225 177.810 177.584 0.002 0.000 1.131 235 A CA 0.071 52.093 52.037 -0.024 0.000 0.844 235 A CB 0.863 19.847 19.000 -0.026 0.000 1.251 235 A HN 1.119 nan 8.150 nan 0.000 0.486 236 E N 0.810 121.010 120.200 0.001 0.000 2.279 236 E HA 0.524 4.874 4.350 0.000 0.000 0.252 236 E C -1.880 174.733 176.600 0.022 0.000 0.894 236 E CA -0.532 55.892 56.400 0.042 0.000 0.785 236 E CB 1.218 30.884 29.700 -0.056 0.000 1.237 236 E HN 0.377 nan 8.360 nan 0.000 0.418 237 L N 2.924 124.201 121.223 0.089 0.000 2.296 237 L HA 0.662 5.002 4.340 0.000 0.000 0.286 237 L C -0.655 176.270 176.870 0.092 0.000 1.023 237 L CA -0.357 54.516 54.840 0.054 0.000 0.812 237 L CB 1.466 43.548 42.059 0.039 0.000 1.223 237 L HN 0.762 nan 8.230 nan 0.000 0.421 238 A N 4.720 127.559 122.820 0.031 0.000 2.328 238 A HA 0.614 4.934 4.320 0.000 0.000 0.284 238 A C -0.485 177.136 177.584 0.061 0.000 1.160 238 A CA -0.443 51.624 52.037 0.051 0.000 0.818 238 A CB 0.709 19.701 19.000 -0.012 0.000 1.087 238 A HN 0.550 nan 8.150 nan 0.000 0.504 239 V N 3.428 123.394 119.914 0.087 0.000 2.326 239 V HA 0.217 4.337 4.120 0.000 0.000 0.254 239 V C -0.645 175.508 176.094 0.098 0.000 1.022 239 V CA -0.068 62.277 62.300 0.075 0.000 1.074 239 V CB 0.055 31.916 31.823 0.063 0.000 1.305 239 V HN 0.984 nan 8.190 nan 0.000 0.506 240 D N 0.259 120.725 120.400 0.111 0.000 2.673 240 D HA 0.246 4.886 4.640 0.000 0.000 0.278 240 D C 1.324 177.702 176.300 0.131 0.000 1.393 240 D CA 0.090 54.184 54.000 0.156 0.000 0.805 240 D CB 0.466 41.420 40.800 0.258 0.000 1.110 240 D HN 0.437 nan 8.370 nan 0.000 0.476 241 G N 0.283 109.131 108.800 0.080 0.000 2.321 241 G HA2 -0.055 3.906 3.960 0.000 0.000 0.287 241 G HA3 -0.055 3.906 3.960 0.000 0.000 0.287 241 G C 1.296 176.234 174.900 0.063 0.000 1.018 241 G CA 0.597 45.730 45.100 0.054 0.000 0.855 241 G HN 1.470 nan 8.290 nan 0.000 0.507 242 G N -2.187 106.659 108.800 0.078 0.000 2.184 242 G HA2 -0.365 3.595 3.960 0.000 0.000 0.264 242 G HA3 -0.365 3.595 3.960 0.000 0.000 0.264 242 G C 1.235 176.212 174.900 0.128 0.000 0.975 242 G CA 0.999 46.141 45.100 0.071 0.000 0.642 242 G HN 1.372 nan 8.290 nan 0.000 0.536 243 W N 1.098 122.365 121.300 -0.055 0.000 2.305 243 W HA -0.077 4.593 4.660 0.016 0.000 0.308 243 W C 2.257 178.730 176.519 -0.075 0.000 1.226 243 W CA 2.398 59.696 57.345 -0.079 0.000 1.253 243 W CB -0.754 28.679 29.460 -0.044 0.000 1.146 243 W HN 0.176 nan 8.180 nan 0.000 0.507 244 T N -1.479 113.090 114.554 0.025 0.000 3.067 244 T HA -0.109 4.241 4.350 0.000 0.000 0.261 244 T C 1.771 176.409 174.700 -0.102 0.000 1.110 244 T CA 1.672 63.692 62.100 -0.133 0.000 1.113 244 T CB -0.321 68.483 68.868 -0.106 0.000 0.917 244 T HN 0.189 nan 8.240 nan 0.000 0.499 245 T N -0.005 114.521 114.554 -0.047 0.000 2.985 245 T HA 0.374 4.724 4.350 0.000 0.000 0.266 245 T C 0.727 175.400 174.700 -0.045 0.000 1.076 245 T CA 1.155 63.229 62.100 -0.042 0.000 1.135 245 T CB -0.192 68.665 68.868 -0.018 0.000 0.890 245 T HN 0.531 nan 8.240 nan 0.000 0.480 246 G N 0.478 109.246 108.800 -0.054 0.000 2.316 246 G HA2 0.449 4.409 3.960 0.000 0.000 0.296 246 G HA3 0.449 4.409 3.960 0.000 0.000 0.296 246 G C -3.207 171.647 174.900 -0.077 0.000 1.399 246 G CA -1.121 43.947 45.100 -0.054 0.000 0.833 246 G HN 0.056 nan 8.290 nan 0.000 0.565 247 P HA 0.394 nan 4.420 nan 0.000 0.271 247 P C 0.269 177.540 177.300 -0.048 0.000 1.233 247 P CA -0.028 62.972 63.100 -0.167 0.000 0.789 247 P CB 0.659 32.341 31.700 -0.029 0.000 0.951 248 T N 0.218 114.740 114.554 -0.054 0.000 2.904 248 T HA 0.093 4.443 4.350 0.000 0.000 0.290 248 T C 1.604 176.358 174.700 0.089 0.000 1.018 248 T CA -0.501 61.609 62.100 0.016 0.000 1.075 248 T CB 0.383 69.246 68.868 -0.008 0.000 0.986 248 T HN 0.017 nan 8.240 nan 0.000 0.523 249 V N 4.174 124.126 119.914 0.062 0.000 2.252 249 V HA -0.206 3.915 4.120 0.000 0.000 0.249 249 V C 2.580 178.724 176.094 0.084 0.000 1.056 249 V CA 2.329 64.668 62.300 0.065 0.000 1.022 249 V CB -0.694 31.152 31.823 0.038 0.000 0.641 249 V HN 0.894 nan 8.190 nan 0.000 0.445 250 K N -0.841 119.608 120.400 0.081 0.000 2.059 250 K HA -0.306 4.014 4.320 0.000 0.000 0.212 250 K C 2.207 178.878 176.600 0.118 0.000 1.050 250 K CA 2.517 58.853 56.287 0.082 0.000 0.927 250 K CB -0.510 32.037 32.500 0.078 0.000 0.714 250 K HN 0.544 nan 8.250 nan 0.000 0.447 251 Y N 0.816 121.122 120.300 0.011 0.000 2.114 251 Y HA -0.230 4.321 4.550 0.002 0.000 0.284 251 Y C 1.955 177.863 175.900 0.013 0.000 1.143 251 Y CA 1.747 59.856 58.100 0.015 0.000 1.135 251 Y CB -0.265 38.206 38.460 0.020 0.000 0.980 251 Y HN -0.117 nan 8.280 nan 0.000 0.499 252 V N 0.589 120.650 119.914 0.245 0.000 2.546 252 V HA -0.392 3.728 4.120 0.000 0.000 0.254 252 V C 1.955 178.063 176.094 0.024 0.000 1.076 252 V CA 2.268 64.645 62.300 0.130 0.000 1.087 252 V CB -0.645 31.247 31.823 0.114 0.000 0.674 252 V HN 0.518 nan 8.190 nan 0.000 0.470 253 M N -1.352 118.256 119.600 0.012 0.000 2.508 253 M HA 0.457 4.937 4.480 0.000 0.000 0.238 253 M C 0.960 177.230 176.300 -0.050 0.000 1.210 253 M CA 1.333 56.626 55.300 -0.013 0.000 1.231 253 M CB 0.321 32.924 32.600 0.005 0.000 1.201 253 M HN 0.404 nan 8.290 nan 0.000 0.491 254 G N 0.343 109.115 108.800 -0.046 0.000 2.378 254 G HA2 0.353 4.313 3.960 0.000 0.000 0.302 254 G HA3 0.353 4.313 3.960 0.000 0.000 0.302 254 G C -1.897 172.986 174.900 -0.027 0.000 1.669 254 G CA -0.831 44.229 45.100 -0.066 0.000 0.920 254 G HN 0.151 nan 8.290 nan 0.000 0.697 255 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 255 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 255 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 255 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 255 Q HN 0.000 nan 8.270 nan 0.000 0.481