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 3hzg_1_B DATA FIRST_RESID 2 DATA SEQUENCE AETAPLRVQL IAKTDFLAPP DVPWTTDADG GPALVEFAGR ACYQSWSKPN DATA SEQUENCE PKTATNAGYL RHIIDVGHFS VLEHASVSFY ITGISRSCTH ELIRHRHFSY DATA SEQUENCE SQLSQRYVPE KDSRVVVPPG MEDDADLRHI LTEAADAARA TYSELLAKLE DATA SEQUENCE AKFADQPNAI LRRKQARQAA RAVLPNATET RIVVTGNYRA WRHFIAMRAS DATA SEQUENCE EHADVEIRRL AIECLRQLAA VAPAVFADFE VTTLADGTEV ATS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.572 177.584 -0.020 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 2 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 3 E N 0.657 120.847 120.200 -0.016 0.000 2.319 3 E HA 0.638 4.971 4.350 -0.029 0.000 0.268 3 E C 0.450 177.040 176.600 -0.017 0.000 1.050 3 E CA 0.143 56.536 56.400 -0.011 0.000 0.878 3 E CB 0.980 30.676 29.700 -0.007 0.000 1.066 3 E HN 0.821 nan 8.360 nan 0.000 0.406 4 T N -0.588 113.958 114.554 -0.014 0.000 2.925 4 T HA 0.762 5.094 4.350 -0.029 0.000 0.285 4 T C -0.560 174.129 174.700 -0.019 0.000 1.021 4 T CA -0.940 61.150 62.100 -0.017 0.000 1.042 4 T CB 1.679 70.539 68.868 -0.014 0.000 1.037 4 T HN 0.410 nan 8.240 nan 0.000 0.481 5 A N 3.185 125.990 122.820 -0.024 0.000 2.343 5 A HA 0.812 5.115 4.320 -0.029 0.000 0.316 5 A C -2.711 174.854 177.584 -0.032 0.000 1.104 5 A CA -1.791 50.229 52.037 -0.028 0.000 0.768 5 A CB 0.924 19.903 19.000 -0.035 0.000 1.213 5 A HN 0.766 nan 8.150 nan 0.000 0.456 6 P HA 0.387 nan 4.420 nan 0.000 0.287 6 P C -0.541 176.731 177.300 -0.047 0.000 1.270 6 P CA -0.649 62.430 63.100 -0.035 0.000 0.844 6 P CB 1.176 32.859 31.700 -0.028 0.000 1.068 7 L N 2.804 123.997 121.223 -0.050 0.000 2.584 7 L HA 0.100 4.422 4.340 -0.029 0.000 0.272 7 L C 0.393 177.222 176.870 -0.069 0.000 1.195 7 L CA 0.933 55.734 54.840 -0.065 0.000 0.920 7 L CB -0.674 41.347 42.059 -0.063 0.000 1.173 7 L HN 0.376 nan 8.230 nan 0.000 0.489 8 R N 3.897 124.346 120.500 -0.085 0.000 2.476 8 R HA 0.613 4.936 4.340 -0.029 0.000 0.305 8 R C -1.707 174.533 176.300 -0.100 0.000 0.965 8 R CA -0.687 55.365 56.100 -0.079 0.000 0.867 8 R CB 1.601 31.861 30.300 -0.066 0.000 1.176 8 R HN 0.512 nan 8.270 nan 0.000 0.447 9 V N 4.906 124.765 119.914 -0.091 0.000 2.357 9 V HA 0.322 4.425 4.120 -0.029 0.000 0.284 9 V C -0.527 175.586 176.094 0.031 0.000 1.018 9 V CA -0.584 61.655 62.300 -0.102 0.000 0.841 9 V CB 1.695 33.351 31.823 -0.279 0.000 0.991 9 V HN 0.746 nan 8.190 nan 0.000 0.437 10 Q N 3.964 123.865 119.800 0.167 0.000 2.330 10 Q HA 0.550 4.873 4.340 -0.029 0.000 0.269 10 Q C -0.808 175.401 176.000 0.349 0.000 1.022 10 Q CA -0.619 55.319 55.803 0.224 0.000 0.796 10 Q CB 3.073 31.930 28.738 0.199 0.000 1.271 10 Q HN 0.697 nan 8.270 nan 0.000 0.450 11 L N 4.884 126.266 121.223 0.264 0.000 2.319 11 L HA 0.285 4.608 4.340 -0.029 0.000 0.280 11 L C 0.327 177.215 176.870 0.029 0.000 1.099 11 L CA 0.232 55.111 54.840 0.065 0.000 0.828 11 L CB 0.388 42.438 42.059 -0.015 0.000 1.150 11 L HN 0.844 nan 8.230 nan 0.000 0.442 12 I N 1.977 122.536 120.570 -0.018 0.000 4.526 12 I HA 0.607 4.760 4.170 -0.029 0.000 0.330 12 I C 0.186 176.291 176.117 -0.020 0.000 1.323 12 I CA -0.191 61.114 61.300 0.009 0.000 1.218 12 I CB 0.599 38.624 38.000 0.042 0.000 1.233 12 I HN 0.520 nan 8.210 nan 0.000 0.430 13 A N 1.978 124.762 122.820 -0.060 0.000 2.574 13 A HA 0.816 5.119 4.320 -0.029 0.000 0.297 13 A C -0.898 176.657 177.584 -0.048 0.000 1.062 13 A CA -0.536 51.479 52.037 -0.036 0.000 0.686 13 A CB 1.652 20.645 19.000 -0.013 0.000 1.285 13 A HN 0.372 nan 8.150 nan 0.000 0.403 14 K N -0.335 120.062 120.400 -0.005 0.000 2.556 14 K HA 0.707 5.009 4.320 -0.029 0.000 0.289 14 K C -1.104 175.523 176.600 0.044 0.000 1.040 14 K CA -0.766 55.536 56.287 0.025 0.000 0.894 14 K CB 1.088 33.609 32.500 0.036 0.000 1.547 14 K HN 0.368 nan 8.250 nan 0.000 0.417 15 T N 1.338 115.932 114.554 0.065 0.000 2.794 15 T HA 0.081 4.414 4.350 -0.029 0.000 0.296 15 T C -0.880 173.881 174.700 0.100 0.000 0.949 15 T CA -0.079 62.062 62.100 0.070 0.000 1.101 15 T CB 0.429 69.329 68.868 0.054 0.000 0.905 15 T HN 0.409 nan 8.240 nan 0.000 0.516 16 D N 2.913 123.367 120.400 0.091 0.000 2.380 16 D HA 0.165 4.788 4.640 -0.029 0.000 0.230 16 D C -0.834 175.555 176.300 0.149 0.000 1.154 16 D CA -0.449 53.610 54.000 0.099 0.000 0.859 16 D CB 0.272 41.100 40.800 0.047 0.000 1.045 16 D HN 0.286 nan 8.370 nan 0.000 0.495 17 F N 5.304 125.263 119.950 0.015 0.000 2.411 17 F HA 0.279 4.789 4.527 -0.029 0.000 0.350 17 F C -0.976 174.820 175.800 -0.007 0.000 1.114 17 F CA -0.889 57.112 58.000 0.003 0.000 1.135 17 F CB 0.608 39.637 39.000 0.049 0.000 1.120 17 F HN 0.138 nan 8.300 nan 0.000 0.495 18 L N 7.108 127.939 121.223 -0.654 0.000 2.337 18 L HA 0.445 4.768 4.340 -0.029 0.000 0.269 18 L C 0.207 176.528 176.870 -0.915 0.000 1.018 18 L CA -0.781 53.711 54.840 -0.580 0.000 0.876 18 L CB 0.130 42.002 42.059 -0.312 0.000 1.236 18 L HN 0.777 nan 8.230 nan 0.000 0.436 19 A N 6.588 128.878 122.820 -0.883 0.000 2.462 19 A HA 0.597 4.900 4.320 -0.029 0.000 0.243 19 A C -1.910 175.485 177.584 -0.316 0.000 1.076 19 A CA -0.627 51.032 52.037 -0.630 0.000 0.773 19 A CB -0.385 18.601 19.000 -0.024 0.000 1.010 19 A HN 0.516 nan 8.150 nan 0.000 0.493 20 P HA 0.228 nan 4.420 nan 0.000 0.282 20 P C -2.126 175.131 177.300 -0.073 0.000 1.262 20 P CA -1.354 61.651 63.100 -0.160 0.000 0.773 20 P CB 1.010 32.621 31.700 -0.149 0.000 0.879 21 P HA -0.149 nan 4.420 nan 0.000 0.215 21 P C 0.420 177.687 177.300 -0.056 0.000 1.157 21 P CA 1.432 64.500 63.100 -0.053 0.000 0.863 21 P CB 0.084 31.751 31.700 -0.054 0.000 0.787 22 D N -0.272 120.086 120.400 -0.070 0.000 2.332 22 D HA 0.072 4.694 4.640 -0.029 0.000 0.244 22 D C 0.260 176.476 176.300 -0.140 0.000 1.136 22 D CA 0.244 54.197 54.000 -0.079 0.000 0.884 22 D CB -0.210 40.553 40.800 -0.062 0.000 0.906 22 D HN 0.073 nan 8.370 nan 0.000 0.520 23 V N 2.098 121.898 119.914 -0.190 0.000 2.483 23 V HA 0.327 4.429 4.120 -0.029 0.000 0.295 23 V C -2.175 173.798 176.094 -0.201 0.000 1.035 23 V CA -1.513 60.543 62.300 -0.406 0.000 0.896 23 V CB 2.322 33.681 31.823 -0.774 0.000 0.986 23 V HN -0.046 nan 8.190 nan 0.000 0.447 24 P HA 0.328 nan 4.420 nan 0.000 0.220 24 P C -1.304 176.144 177.300 0.247 0.000 1.828 24 P CA -0.212 62.919 63.100 0.050 0.000 1.159 24 P CB 0.098 31.829 31.700 0.052 0.000 1.758 25 W N 3.142 124.465 121.300 0.038 0.000 3.363 25 W HA 0.553 5.195 4.660 -0.029 0.000 0.306 25 W C -1.559 175.039 176.519 0.132 0.000 1.253 25 W CA -0.038 57.397 57.345 0.149 0.000 1.195 25 W CB 1.657 31.310 29.460 0.321 0.000 1.366 25 W HN 0.301 nan 8.180 nan 0.000 0.551 26 T N 1.098 115.219 114.554 -0.721 0.000 2.787 26 T HA 0.822 5.155 4.350 -0.029 0.000 0.297 26 T C -1.092 172.944 174.700 -1.106 0.000 1.221 26 T CA -0.645 60.892 62.100 -0.938 0.000 1.006 26 T CB 1.832 70.483 68.868 -0.361 0.000 1.328 26 T HN 0.682 nan 8.240 nan 0.000 0.509 27 T N -0.380 113.735 114.554 -0.731 0.000 2.840 27 T HA 0.368 4.700 4.350 -0.029 0.000 0.317 27 T C -0.590 173.999 174.700 -0.186 0.000 1.401 27 T CA -0.216 61.642 62.100 -0.405 0.000 1.028 27 T CB 1.480 70.157 68.868 -0.318 0.000 1.317 27 T HN 0.806 nan 8.240 nan 0.000 0.495 28 D N 1.055 121.406 120.400 -0.082 0.000 2.371 28 D HA 0.238 4.860 4.640 -0.029 0.000 0.234 28 D C 0.636 176.938 176.300 0.003 0.000 1.049 28 D CA -0.073 53.909 54.000 -0.030 0.000 0.907 28 D CB -0.060 40.737 40.800 -0.005 0.000 0.891 28 D HN 0.560 nan 8.370 nan 0.000 0.531 29 A N -0.249 122.579 122.820 0.013 0.000 2.350 29 A HA 0.532 4.835 4.320 -0.029 0.000 0.318 29 A C -0.795 176.834 177.584 0.075 0.000 1.132 29 A CA -0.677 51.392 52.037 0.053 0.000 0.811 29 A CB 1.801 20.848 19.000 0.078 0.000 1.313 29 A HN -0.018 nan 8.150 nan 0.000 0.454 30 D N -1.480 118.978 120.400 0.096 0.000 2.449 30 D HA 0.596 5.219 4.640 -0.029 0.000 0.250 30 D C 1.192 177.579 176.300 0.145 0.000 1.050 30 D CA 0.958 55.040 54.000 0.136 0.000 1.024 30 D CB 1.426 42.292 40.800 0.110 0.000 1.218 30 D HN 1.136 nan 8.370 nan 0.000 0.566 31 G N 0.095 109.018 108.800 0.206 0.000 2.661 31 G HA2 -0.327 3.616 3.960 -0.029 0.000 0.327 31 G HA3 -0.327 3.616 3.960 -0.029 0.000 0.327 31 G C 1.162 176.126 174.900 0.107 0.000 1.320 31 G CA 0.960 46.176 45.100 0.192 0.000 0.997 31 G HN 0.810 nan 8.290 nan 0.000 0.543 32 G N 0.595 109.474 108.800 0.131 0.000 2.440 32 G HA2 0.027 3.970 3.960 -0.029 0.000 0.218 32 G HA3 0.027 3.970 3.960 -0.029 0.000 0.218 32 G C 0.170 175.144 174.900 0.124 0.000 1.154 32 G CA 2.193 47.349 45.100 0.092 0.000 0.767 32 G HN 0.665 nan 8.290 nan 0.000 0.552 33 P HA 0.058 nan 4.420 nan 0.000 0.219 33 P C 2.147 179.488 177.300 0.068 0.000 1.150 33 P CA 1.626 64.843 63.100 0.195 0.000 0.814 33 P CB -0.068 31.740 31.700 0.180 0.000 0.787 34 A N 0.053 122.847 122.820 -0.044 0.000 1.851 34 A HA -0.204 4.099 4.320 -0.029 0.000 0.216 34 A C 2.142 179.374 177.584 -0.585 0.000 1.195 34 A CA 1.697 53.611 52.037 -0.204 0.000 0.622 34 A CB -1.770 17.090 19.000 -0.234 0.000 0.831 34 A HN 0.161 nan 8.150 nan 0.000 0.444 35 L N 0.224 120.855 121.223 -0.986 0.000 2.051 35 L HA -0.176 4.147 4.340 -0.029 0.000 0.214 35 L C 2.367 179.126 176.870 -0.185 0.000 1.076 35 L CA 2.226 56.648 54.840 -0.697 0.000 0.758 35 L CB -0.567 41.348 42.059 -0.240 0.000 0.890 35 L HN 0.181 nan 8.230 nan 0.000 0.433 36 V N -0.586 119.292 119.914 -0.060 0.000 2.407 36 V HA -0.267 3.836 4.120 -0.029 0.000 0.248 36 V C 2.566 178.719 176.094 0.098 0.000 1.055 36 V CA 1.928 64.266 62.300 0.062 0.000 1.049 36 V CB -0.711 31.193 31.823 0.135 0.000 0.662 36 V HN 0.560 nan 8.190 nan 0.000 0.455 37 E N -0.210 120.052 120.200 0.103 0.000 2.047 37 E HA -0.245 4.088 4.350 -0.029 0.000 0.191 37 E C 2.115 178.619 176.600 -0.160 0.000 0.987 37 E CA 1.479 57.922 56.400 0.072 0.000 0.799 37 E CB -0.186 29.620 29.700 0.178 0.000 0.752 37 E HN 0.577 nan 8.360 nan 0.000 0.449 38 F N 1.047 120.775 119.950 -0.370 0.000 2.154 38 F HA -0.257 4.253 4.527 -0.029 0.000 0.301 38 F C 2.031 177.663 175.800 -0.280 0.000 1.087 38 F CA 1.688 59.363 58.000 -0.542 0.000 1.274 38 F CB -0.129 38.650 39.000 -0.369 0.000 1.009 38 F HN 0.069 nan 8.300 nan 0.000 0.485 39 A N -0.043 122.803 122.820 0.042 0.000 1.897 39 A HA 0.054 4.356 4.320 -0.029 0.000 0.215 39 A C 2.433 179.975 177.584 -0.071 0.000 1.181 39 A CA 1.297 53.313 52.037 -0.036 0.000 0.620 39 A CB -1.671 17.224 19.000 -0.176 0.000 0.821 39 A HN 0.470 nan 8.150 nan 0.000 0.443 40 G N -0.620 108.189 108.800 0.015 0.000 2.408 40 G HA2 -0.177 3.766 3.960 -0.029 0.000 0.217 40 G HA3 -0.177 3.766 3.960 -0.029 0.000 0.217 40 G C 1.782 176.731 174.900 0.082 0.000 1.150 40 G CA 0.746 45.945 45.100 0.166 0.000 0.776 40 G HN 0.507 nan 8.290 nan 0.000 0.542 41 R N 0.404 120.752 120.500 -0.254 0.000 2.062 41 R HA 0.067 4.390 4.340 -0.029 0.000 0.229 41 R C 3.047 178.812 176.300 -0.890 0.000 1.128 41 R CA 0.980 56.726 56.100 -0.591 0.000 0.960 41 R CB -0.492 29.219 30.300 -0.981 0.000 0.855 41 R HN 0.311 nan 8.270 nan 0.000 0.432 42 A N 0.911 123.147 122.820 -0.973 0.000 1.997 42 A HA -0.247 4.055 4.320 -0.029 0.000 0.221 42 A C 2.372 179.722 177.584 -0.389 0.000 1.172 42 A CA 1.717 53.373 52.037 -0.635 0.000 0.645 42 A CB -0.986 17.854 19.000 -0.266 0.000 0.813 42 A HN 0.481 nan 8.150 nan 0.000 0.454 43 C N -2.827 116.259 119.300 -0.357 0.000 2.422 43 C HA -0.064 4.379 4.460 -0.029 0.000 0.279 43 C C 1.809 176.403 174.990 -0.661 0.000 1.305 43 C CA 0.936 59.676 59.018 -0.464 0.000 1.757 43 C CB -1.438 25.979 27.740 -0.538 0.000 1.962 43 C HN 0.741 nan 8.230 nan 0.000 0.499 44 Y N -0.829 119.322 120.300 -0.248 0.000 2.557 44 Y HA 0.179 4.712 4.550 -0.029 0.000 0.247 44 Y C 1.090 176.796 175.900 -0.325 0.000 1.164 44 Y CA -0.224 57.740 58.100 -0.227 0.000 1.218 44 Y CB -0.402 37.953 38.460 -0.173 0.000 1.210 44 Y HN 0.124 nan 8.280 nan 0.000 0.529 45 Q N 0.509 120.067 119.800 -0.404 0.000 2.407 45 Q HA -0.219 4.104 4.340 -0.029 0.000 0.277 45 Q C 0.415 175.964 176.000 -0.752 0.000 1.161 45 Q CA 1.223 56.651 55.803 -0.625 0.000 0.924 45 Q CB -1.958 26.714 28.738 -0.110 0.000 1.318 45 Q HN 0.549 nan 8.270 nan 0.000 0.513 46 S N -2.120 113.160 115.700 -0.700 0.000 4.120 46 S HA 0.233 4.686 4.470 -0.029 0.000 0.196 46 S C 0.695 175.054 174.600 -0.402 0.000 1.447 46 S CA -0.731 57.231 58.200 -0.397 0.000 0.939 46 S CB -0.598 62.476 63.200 -0.209 0.000 1.496 46 S HN 0.400 nan 8.310 nan 0.000 0.460 47 W N 2.009 123.297 121.300 -0.020 0.000 2.518 47 W HA 0.084 4.727 4.660 -0.029 0.000 0.273 47 W C 1.257 177.867 176.519 0.150 0.000 1.247 47 W CA -0.020 57.352 57.345 0.046 0.000 1.288 47 W CB -0.364 29.121 29.460 0.041 0.000 1.107 47 W HN 0.633 nan 8.180 nan 0.000 0.586 48 S N 1.361 117.214 115.700 0.256 0.000 2.516 48 S HA 0.427 4.880 4.470 -0.029 0.000 0.282 48 S C 0.096 174.767 174.600 0.118 0.000 1.286 48 S CA -0.539 57.760 58.200 0.165 0.000 1.066 48 S CB 0.889 64.153 63.200 0.106 0.000 0.884 48 S HN 0.204 nan 8.310 nan 0.000 0.491 49 K N 3.617 124.086 120.400 0.115 0.000 2.166 49 K HA 0.312 4.615 4.320 -0.029 0.000 0.273 49 K C -1.588 175.042 176.600 0.049 0.000 1.095 49 K CA -1.196 55.141 56.287 0.084 0.000 0.985 49 K CB -1.145 31.400 32.500 0.075 0.000 1.172 49 K HN 0.800 nan 8.250 nan 0.000 0.401 50 P HA 0.120 nan 4.420 nan 0.000 0.267 50 P C 0.301 177.598 177.300 -0.005 0.000 1.289 50 P CA 0.658 63.763 63.100 0.009 0.000 0.866 50 P CB 0.314 32.009 31.700 -0.008 0.000 1.309 51 N N 0.414 119.114 118.700 -0.000 0.000 2.497 51 N HA 0.253 4.976 4.740 -0.029 0.000 0.284 51 N C -1.451 174.049 175.510 -0.017 0.000 1.459 51 N CA -1.036 52.000 53.050 -0.024 0.000 0.899 51 N CB -0.762 37.694 38.487 -0.051 0.000 1.316 51 N HN -0.102 nan 8.380 nan 0.000 0.500 52 P HA -0.400 nan 4.420 nan 0.000 0.234 52 P C 1.599 178.902 177.300 0.004 0.000 1.128 52 P CA 1.577 64.681 63.100 0.007 0.000 0.920 52 P CB 0.290 31.991 31.700 0.001 0.000 0.726 53 K N -0.516 119.874 120.400 -0.016 0.000 2.052 53 K HA -0.195 4.108 4.320 -0.029 0.000 0.215 53 K C 1.378 177.978 176.600 0.000 0.000 1.053 53 K CA 2.458 58.729 56.287 -0.026 0.000 0.934 53 K CB -0.981 31.476 32.500 -0.072 0.000 0.717 53 K HN 0.392 nan 8.250 nan 0.000 0.450 54 T N -2.366 112.201 114.554 0.023 0.000 3.264 54 T HA 0.428 4.761 4.350 -0.029 0.000 0.257 54 T C 0.885 175.682 174.700 0.161 0.000 0.976 54 T CA 0.267 62.430 62.100 0.105 0.000 0.908 54 T CB 0.647 69.605 68.868 0.149 0.000 1.082 54 T HN 0.170 nan 8.240 nan 0.000 0.567 55 A N 1.536 124.411 122.820 0.093 0.000 2.259 55 A HA 0.348 4.651 4.320 -0.029 0.000 0.208 55 A C 1.311 178.937 177.584 0.070 0.000 1.201 55 A CA 0.180 52.264 52.037 0.078 0.000 0.824 55 A CB -0.609 18.417 19.000 0.044 0.000 0.838 55 A HN 0.709 nan 8.150 nan 0.000 0.485 56 T N -3.945 110.664 114.554 0.092 0.000 2.888 56 T HA 0.275 4.608 4.350 -0.029 0.000 0.284 56 T C 0.907 175.691 174.700 0.140 0.000 1.017 56 T CA -0.483 61.667 62.100 0.084 0.000 1.022 56 T CB 1.364 70.271 68.868 0.064 0.000 1.013 56 T HN 0.185 nan 8.240 nan 0.000 0.465 57 N N 1.639 120.412 118.700 0.122 0.000 2.049 57 N HA -0.273 4.450 4.740 -0.029 0.000 0.198 57 N C 2.089 177.705 175.510 0.177 0.000 1.030 57 N CA 2.076 55.226 53.050 0.167 0.000 0.870 57 N CB -0.616 37.945 38.487 0.123 0.000 1.045 57 N HN 0.841 nan 8.380 nan 0.000 0.434 58 A N 0.147 123.040 122.820 0.121 0.000 1.908 58 A HA -0.069 4.234 4.320 -0.029 0.000 0.218 58 A C 2.390 180.035 177.584 0.102 0.000 1.181 58 A CA 2.198 54.294 52.037 0.098 0.000 0.627 58 A CB -1.306 17.737 19.000 0.071 0.000 0.818 58 A HN 0.528 nan 8.150 nan 0.000 0.445 59 G N -2.309 106.557 108.800 0.111 0.000 2.394 59 G HA2 -0.178 3.765 3.960 -0.029 0.000 0.215 59 G HA3 -0.178 3.765 3.960 -0.029 0.000 0.215 59 G C 1.530 176.511 174.900 0.135 0.000 1.165 59 G CA 1.074 46.234 45.100 0.099 0.000 0.784 59 G HN 0.503 nan 8.290 nan 0.000 0.535 60 Y N 1.159 121.506 120.300 0.079 0.000 2.081 60 Y HA -0.118 4.415 4.550 -0.029 0.000 0.280 60 Y C 2.680 178.641 175.900 0.102 0.000 1.163 60 Y CA 1.563 59.726 58.100 0.105 0.000 1.135 60 Y CB -0.280 38.250 38.460 0.116 0.000 0.970 60 Y HN 0.095 nan 8.280 nan 0.000 0.498 61 L N -0.678 120.652 121.223 0.179 0.000 2.046 61 L HA -0.277 4.046 4.340 -0.029 0.000 0.208 61 L C 2.927 179.797 176.870 -0.000 0.000 1.077 61 L CA 1.618 56.508 54.840 0.083 0.000 0.747 61 L CB -0.953 41.175 42.059 0.116 0.000 0.896 61 L HN 0.228 nan 8.230 nan 0.000 0.432 62 R N -0.517 119.998 120.500 0.025 0.000 2.105 62 R HA -0.257 4.066 4.340 -0.029 0.000 0.239 62 R C 2.015 178.318 176.300 0.006 0.000 1.135 62 R CA 2.054 58.163 56.100 0.015 0.000 0.967 62 R CB -1.842 28.477 30.300 0.032 0.000 0.861 62 R HN 0.489 nan 8.270 nan 0.000 0.442 63 H N 0.318 119.304 119.070 -0.139 0.000 2.357 63 H HA 0.102 4.641 4.556 -0.028 0.000 0.301 63 H C 2.012 177.209 175.328 -0.218 0.000 1.082 63 H CA 1.804 57.739 56.048 -0.188 0.000 1.342 63 H CB -0.279 29.335 29.762 -0.247 0.000 1.389 63 H HN 0.403 nan 8.280 nan 0.000 0.511 64 I N 0.125 120.465 120.570 -0.384 0.000 2.151 64 I HA -0.296 3.857 4.170 -0.029 0.000 0.243 64 I C 1.970 177.902 176.117 -0.308 0.000 1.080 64 I CA 1.035 62.111 61.300 -0.373 0.000 1.339 64 I CB -0.242 37.598 38.000 -0.267 0.000 1.039 64 I HN 0.300 nan 8.210 nan 0.000 0.409 65 I N 0.241 120.717 120.570 -0.157 0.000 2.286 65 I HA -0.275 3.878 4.170 -0.029 0.000 0.248 65 I C 2.080 178.138 176.117 -0.098 0.000 1.115 65 I CA 1.637 62.920 61.300 -0.028 0.000 1.392 65 I CB -1.499 36.536 38.000 0.057 0.000 1.065 65 I HN 0.253 nan 8.210 nan 0.000 0.418 66 D N 1.057 121.377 120.400 -0.133 0.000 2.097 66 D HA -0.124 4.499 4.640 -0.029 0.000 0.195 66 D C 2.287 178.475 176.300 -0.186 0.000 0.989 66 D CA 1.438 55.376 54.000 -0.104 0.000 0.827 66 D CB -0.134 40.658 40.800 -0.014 0.000 0.966 66 D HN 0.332 nan 8.370 nan 0.000 0.456 67 V N -3.041 116.665 119.914 -0.347 0.000 3.041 67 V HA 0.272 4.375 4.120 -0.029 0.000 0.260 67 V C 1.608 177.489 176.094 -0.355 0.000 1.105 67 V CA 0.857 62.958 62.300 -0.332 0.000 1.125 67 V CB -0.673 30.901 31.823 -0.414 0.000 0.730 67 V HN 0.267 nan 8.190 nan 0.000 0.479 68 G N 0.365 108.815 108.800 -0.583 0.000 2.142 68 G HA2 -0.310 3.633 3.960 -0.029 0.000 0.225 68 G HA3 -0.310 3.633 3.960 -0.029 0.000 0.225 68 G C 0.172 174.504 174.900 -0.947 0.000 1.015 68 G CA 0.426 44.889 45.100 -1.062 0.000 0.716 68 G HN 0.919 nan 8.290 nan 0.000 0.508 69 H N -0.367 118.242 119.070 -0.769 0.000 2.745 69 H HA 0.446 4.985 4.556 -0.028 0.000 0.235 69 H C 1.155 176.290 175.328 -0.322 0.000 1.815 69 H CA -0.937 54.862 56.048 -0.415 0.000 1.321 69 H CB -0.382 29.225 29.762 -0.259 0.000 1.716 69 H HN 0.325 nan 8.280 nan 0.000 0.546 70 F N 0.703 120.669 119.950 0.027 0.000 2.558 70 F HA -0.154 4.357 4.527 -0.026 0.000 0.298 70 F C 2.771 178.524 175.800 -0.078 0.000 1.119 70 F CA 0.425 58.400 58.000 -0.042 0.000 1.451 70 F CB 0.214 39.204 39.000 -0.016 0.000 1.091 70 F HN 0.465 nan 8.300 nan 0.000 0.563 71 S N 0.821 116.577 115.700 0.092 0.000 2.400 71 S HA -0.192 4.261 4.470 -0.029 0.000 0.232 71 S C 2.107 176.657 174.600 -0.083 0.000 1.025 71 S CA 1.518 59.724 58.200 0.011 0.000 0.993 71 S CB -1.226 62.021 63.200 0.079 0.000 0.808 71 S HN 0.306 nan 8.310 nan 0.000 0.478 72 V N 0.223 120.031 119.914 -0.176 0.000 2.626 72 V HA 0.049 4.152 4.120 -0.029 0.000 0.252 72 V C 2.371 178.490 176.094 0.041 0.000 1.067 72 V CA 1.378 63.645 62.300 -0.054 0.000 1.081 72 V CB -1.221 30.448 31.823 -0.256 0.000 0.686 72 V HN 0.533 nan 8.190 nan 0.000 0.468 73 L N 0.259 121.491 121.223 0.014 0.000 2.131 73 L HA -0.136 4.187 4.340 -0.029 0.000 0.210 73 L C 2.780 179.642 176.870 -0.015 0.000 1.092 73 L CA 1.965 56.858 54.840 0.088 0.000 0.759 73 L CB -0.832 41.331 42.059 0.174 0.000 0.903 73 L HN 0.401 nan 8.230 nan 0.000 0.435 74 E N -0.763 119.369 120.200 -0.113 0.000 2.333 74 E HA -0.202 4.131 4.350 -0.029 0.000 0.198 74 E C 1.928 178.362 176.600 -0.277 0.000 1.007 74 E CA 0.612 56.884 56.400 -0.214 0.000 0.845 74 E CB -0.074 29.453 29.700 -0.288 0.000 0.766 74 E HN 0.588 nan 8.360 nan 0.000 0.507 75 H N -0.003 119.007 119.070 -0.099 0.000 2.457 75 H HA 0.115 4.655 4.556 -0.028 0.000 0.294 75 H C 0.718 175.952 175.328 -0.157 0.000 1.064 75 H CA 0.909 56.902 56.048 -0.093 0.000 1.330 75 H CB 0.099 29.834 29.762 -0.046 0.000 1.395 75 H HN 0.064 nan 8.280 nan 0.000 0.541 76 A N 0.678 123.351 122.820 -0.244 0.000 2.312 76 A HA 0.530 4.833 4.320 -0.029 0.000 0.326 76 A C -0.089 177.224 177.584 -0.451 0.000 1.172 76 A CA -0.303 51.457 52.037 -0.462 0.000 0.821 76 A CB 1.269 19.717 19.000 -0.919 0.000 1.166 76 A HN 0.147 nan 8.150 nan 0.000 0.493 77 S N -0.279 115.317 115.700 -0.173 0.000 2.569 77 S HA 0.708 5.160 4.470 -0.029 0.000 0.280 77 S C -1.093 173.596 174.600 0.148 0.000 1.111 77 S CA -0.432 57.798 58.200 0.050 0.000 0.887 77 S CB 1.877 65.101 63.200 0.040 0.000 1.095 77 S HN 0.725 nan 8.310 nan 0.000 0.476 78 V N 2.043 122.115 119.914 0.263 0.000 2.709 78 V HA 0.598 4.701 4.120 -0.029 0.000 0.308 78 V C -0.638 175.481 176.094 0.042 0.000 1.062 78 V CA -0.579 61.753 62.300 0.054 0.000 0.901 78 V CB 2.317 34.054 31.823 -0.143 0.000 1.003 78 V HN 0.881 nan 8.190 nan 0.000 0.425 79 S N 4.045 119.667 115.700 -0.130 0.000 2.501 79 S HA 0.814 5.266 4.470 -0.029 0.000 0.301 79 S C -0.964 173.485 174.600 -0.253 0.000 1.096 79 S CA -0.353 57.820 58.200 -0.047 0.000 1.063 79 S CB 1.166 64.385 63.200 0.032 0.000 1.042 79 S HN 0.447 nan 8.310 nan 0.000 0.494 80 F N 1.347 121.412 119.950 0.192 0.000 2.561 80 F HA 0.446 4.960 4.527 -0.021 0.000 0.321 80 F C -0.580 175.349 175.800 0.215 0.000 1.065 80 F CA -1.018 57.070 58.000 0.146 0.000 0.934 80 F CB 1.154 40.209 39.000 0.092 0.000 1.215 80 F HN 0.502 nan 8.300 nan 0.000 0.471 81 Y N 3.926 124.382 120.300 0.260 0.000 2.353 81 Y HA 0.636 5.177 4.550 -0.015 0.000 0.340 81 Y C -0.893 175.086 175.900 0.131 0.000 0.972 81 Y CA -1.706 56.490 58.100 0.160 0.000 1.157 81 Y CB 0.490 39.014 38.460 0.107 0.000 1.157 81 Y HN 0.378 nan 8.280 nan 0.000 0.495 82 I N 6.843 127.343 120.570 -0.116 0.000 2.389 82 I HA 0.355 4.508 4.170 -0.029 0.000 0.288 82 I C -0.030 175.875 176.117 -0.353 0.000 0.999 82 I CA -0.547 60.642 61.300 -0.185 0.000 1.129 82 I CB 1.735 39.695 38.000 -0.067 0.000 1.288 82 I HN 0.632 nan 8.210 nan 0.000 0.444 83 T N 0.833 115.178 114.554 -0.349 0.000 2.927 83 T HA 0.634 4.967 4.350 -0.029 0.000 0.286 83 T C 0.829 175.436 174.700 -0.154 0.000 1.040 83 T CA -0.220 61.708 62.100 -0.286 0.000 1.010 83 T CB 1.694 70.371 68.868 -0.318 0.000 1.177 83 T HN 0.976 nan 8.240 nan 0.000 0.546 84 G N 0.292 109.026 108.800 -0.109 0.000 2.305 84 G HA2 -0.202 3.741 3.960 -0.029 0.000 0.287 84 G HA3 -0.202 3.741 3.960 -0.029 0.000 0.287 84 G C -0.165 174.696 174.900 -0.066 0.000 1.036 84 G CA 0.483 45.538 45.100 -0.074 0.000 0.887 84 G HN 1.099 nan 8.290 nan 0.000 0.505 85 I N 0.933 121.463 120.570 -0.066 0.000 2.474 85 I HA 0.602 4.755 4.170 -0.029 0.000 0.294 85 I C 0.828 176.923 176.117 -0.037 0.000 1.005 85 I CA -0.514 60.757 61.300 -0.048 0.000 1.113 85 I CB 1.555 39.527 38.000 -0.047 0.000 1.289 85 I HN 0.335 nan 8.210 nan 0.000 0.436 86 S N 6.913 122.597 115.700 -0.027 0.000 2.592 86 S HA 0.325 4.778 4.470 -0.029 0.000 0.271 86 S C 1.240 175.831 174.600 -0.016 0.000 1.326 86 S CA -0.563 57.622 58.200 -0.024 0.000 1.024 86 S CB 1.597 64.784 63.200 -0.022 0.000 0.921 86 S HN 0.738 nan 8.310 nan 0.000 0.527 87 R N 1.493 121.983 120.500 -0.017 0.000 2.113 87 R HA -0.135 4.188 4.340 -0.029 0.000 0.244 87 R C 2.716 179.027 176.300 0.019 0.000 1.142 87 R CA 2.101 58.198 56.100 -0.004 0.000 0.953 87 R CB -1.442 28.850 30.300 -0.013 0.000 0.860 87 R HN 0.969 nan 8.270 nan 0.000 0.438 88 S N -0.163 115.537 115.700 0.001 0.000 2.382 88 S HA -0.186 4.267 4.470 -0.029 0.000 0.228 88 S C 2.442 177.067 174.600 0.042 0.000 1.027 88 S CA 1.345 59.549 58.200 0.007 0.000 0.991 88 S CB -0.937 62.246 63.200 -0.029 0.000 0.823 88 S HN 0.482 nan 8.310 nan 0.000 0.469 89 C N 2.782 122.096 119.300 0.023 0.000 2.446 89 C HA -0.049 4.394 4.460 -0.029 0.000 0.277 89 C C 3.327 178.335 174.990 0.029 0.000 1.275 89 C CA 1.695 60.731 59.018 0.030 0.000 1.727 89 C CB -1.744 26.006 27.740 0.016 0.000 2.010 89 C HN 0.832 nan 8.230 nan 0.000 0.486 90 T N -3.020 111.537 114.554 0.004 0.000 2.915 90 T HA -0.223 4.110 4.350 -0.029 0.000 0.269 90 T C 1.656 176.311 174.700 -0.074 0.000 1.071 90 T CA 2.022 64.093 62.100 -0.048 0.000 1.132 90 T CB -0.960 67.869 68.868 -0.066 0.000 0.878 90 T HN 0.785 nan 8.240 nan 0.000 0.479 91 H N 1.218 120.238 119.070 -0.084 0.000 2.422 91 H HA -0.003 4.534 4.556 -0.032 0.000 0.298 91 H C 2.281 177.561 175.328 -0.080 0.000 1.098 91 H CA 1.998 57.995 56.048 -0.085 0.000 1.315 91 H CB -0.012 29.714 29.762 -0.060 0.000 1.382 91 H HN 0.577 nan 8.280 nan 0.000 0.523 92 E N -0.484 119.762 120.200 0.078 0.000 2.076 92 E HA -0.102 4.231 4.350 -0.029 0.000 0.190 92 E C 2.111 178.710 176.600 -0.001 0.000 0.979 92 E CA 0.745 57.169 56.400 0.040 0.000 0.807 92 E CB 0.004 29.750 29.700 0.077 0.000 0.761 92 E HN 0.348 nan 8.360 nan 0.000 0.454 93 L N 1.803 123.033 121.223 0.013 0.000 2.046 93 L HA -0.129 4.194 4.340 -0.029 0.000 0.208 93 L C 2.207 179.020 176.870 -0.096 0.000 1.077 93 L CA 1.509 56.372 54.840 0.039 0.000 0.747 93 L CB -0.348 41.684 42.059 -0.045 0.000 0.896 93 L HN 0.191 nan 8.230 nan 0.000 0.432 94 I N -3.769 116.605 120.570 -0.327 0.000 3.444 94 I HA -0.038 4.115 4.170 -0.029 0.000 0.287 94 I C 1.854 177.827 176.117 -0.241 0.000 1.302 94 I CA 0.389 61.353 61.300 -0.560 0.000 1.368 94 I CB -0.540 36.987 38.000 -0.788 0.000 1.048 94 I HN 0.102 nan 8.210 nan 0.000 0.487 95 R N 0.907 121.279 120.500 -0.214 0.000 2.193 95 R HA -0.010 4.313 4.340 -0.029 0.000 0.229 95 R C 0.241 176.454 176.300 -0.145 0.000 1.110 95 R CA 0.596 56.575 56.100 -0.203 0.000 0.988 95 R CB -0.897 29.249 30.300 -0.256 0.000 0.871 95 R HN 0.540 nan 8.270 nan 0.000 0.458 96 H N 1.044 120.231 119.070 0.195 0.000 3.015 96 H HA 0.149 4.686 4.556 -0.032 0.000 0.268 96 H C 0.945 176.510 175.328 0.396 0.000 1.113 96 H CA 0.108 56.368 56.048 0.354 0.000 1.479 96 H CB 0.552 30.596 29.762 0.471 0.000 1.493 96 H HN -0.044 nan 8.280 nan 0.000 0.486 97 R N 1.223 121.899 120.500 0.294 0.000 2.297 97 R HA 0.013 4.336 4.340 -0.029 0.000 0.197 97 R C 0.404 176.640 176.300 -0.108 0.000 0.943 97 R CA 0.305 56.455 56.100 0.084 0.000 1.038 97 R CB 0.451 30.717 30.300 -0.057 0.000 0.957 97 R HN 0.548 nan 8.270 nan 0.000 0.484 98 H N -0.535 118.542 119.070 0.012 0.000 2.550 98 H HA 0.169 4.707 4.556 -0.029 0.000 0.304 98 H C -0.729 174.289 175.328 -0.517 0.000 1.086 98 H CA 0.094 56.009 56.048 -0.221 0.000 1.089 98 H CB -0.035 29.564 29.762 -0.271 0.000 1.528 98 H HN -0.032 nan 8.280 nan 0.000 0.539 99 F N -0.310 119.520 119.950 -0.201 0.000 2.575 99 F HA 0.379 4.894 4.527 -0.020 0.000 0.330 99 F C 0.683 176.127 175.800 -0.594 0.000 1.056 99 F CA -0.721 56.971 58.000 -0.513 0.000 0.964 99 F CB 1.669 40.147 39.000 -0.871 0.000 1.258 99 F HN -0.243 nan 8.300 nan 0.000 0.484 100 S N 0.226 115.696 115.700 -0.384 0.000 2.537 100 S HA 0.702 5.155 4.470 -0.029 0.000 0.301 100 S C -1.673 172.672 174.600 -0.424 0.000 1.092 100 S CA -0.611 57.409 58.200 -0.300 0.000 1.048 100 S CB 1.073 64.212 63.200 -0.101 0.000 1.053 100 S HN 0.422 nan 8.310 nan 0.000 0.501 101 Y N 0.116 120.454 120.300 0.064 0.000 2.504 101 Y HA 0.536 5.069 4.550 -0.027 0.000 0.344 101 Y C -0.021 175.911 175.900 0.054 0.000 1.023 101 Y CA -0.795 57.337 58.100 0.053 0.000 1.020 101 Y CB 2.200 40.673 38.460 0.022 0.000 1.282 101 Y HN 0.502 nan 8.280 nan 0.000 0.454 102 S N 2.425 118.265 115.700 0.233 0.000 2.614 102 S HA 0.427 4.880 4.470 -0.029 0.000 0.288 102 S C -1.402 173.296 174.600 0.164 0.000 1.137 102 S CA -0.840 57.458 58.200 0.163 0.000 0.992 102 S CB 1.747 65.016 63.200 0.115 0.000 1.026 102 S HN 0.628 nan 8.310 nan 0.000 0.486 103 Q N 2.883 122.763 119.800 0.134 0.000 2.372 103 Q HA 0.561 4.884 4.340 -0.029 0.000 0.273 103 Q C -1.099 174.972 176.000 0.117 0.000 1.078 103 Q CA -0.843 55.030 55.803 0.117 0.000 0.806 103 Q CB 1.537 30.314 28.738 0.064 0.000 1.332 103 Q HN 0.748 nan 8.270 nan 0.000 0.435 104 L N 2.840 124.134 121.223 0.118 0.000 2.601 104 L HA 0.083 4.406 4.340 -0.029 0.000 0.277 104 L C -0.598 176.336 176.870 0.106 0.000 1.219 104 L CA 0.512 55.422 54.840 0.117 0.000 0.915 104 L CB 0.734 42.851 42.059 0.097 0.000 1.160 104 L HN 0.674 nan 8.230 nan 0.000 0.494 105 S N 3.878 119.670 115.700 0.153 0.000 2.437 105 S HA 0.289 4.742 4.470 -0.029 0.000 0.305 105 S C 0.491 175.132 174.600 0.068 0.000 1.109 105 S CA -0.680 57.597 58.200 0.128 0.000 1.099 105 S CB 1.697 65.062 63.200 0.275 0.000 1.004 105 S HN 0.845 nan 8.310 nan 0.000 0.475 106 Q N 3.075 122.876 119.800 0.000 0.000 2.472 106 Q HA 0.064 4.387 4.340 -0.029 0.000 0.208 106 Q C 1.704 177.683 176.000 -0.034 0.000 0.958 106 Q CA 0.621 56.420 55.803 -0.007 0.000 0.932 106 Q CB 0.108 28.833 28.738 -0.022 0.000 1.007 106 Q HN 0.675 nan 8.270 nan 0.000 0.508 107 R N -0.594 119.804 120.500 -0.171 0.000 2.119 107 R HA -0.069 4.253 4.340 -0.029 0.000 0.222 107 R C 1.048 177.159 176.300 -0.315 0.000 1.088 107 R CA 1.221 57.132 56.100 -0.314 0.000 0.984 107 R CB 0.119 30.057 30.300 -0.602 0.000 0.884 107 R HN 0.362 nan 8.270 nan 0.000 0.447 108 Y N -0.712 119.621 120.300 0.054 0.000 2.500 108 Y HA 0.190 4.722 4.550 -0.030 0.000 0.284 108 Y C 0.833 176.768 175.900 0.059 0.000 1.118 108 Y CA -0.461 57.670 58.100 0.051 0.000 1.241 108 Y CB 0.479 38.963 38.460 0.039 0.000 1.171 108 Y HN -0.277 nan 8.280 nan 0.000 0.540 109 V N 4.688 124.723 119.914 0.202 0.000 2.406 109 V HA 0.200 4.303 4.120 -0.029 0.000 0.272 109 V C -2.153 174.011 176.094 0.118 0.000 1.043 109 V CA -2.302 60.084 62.300 0.144 0.000 0.915 109 V CB 0.664 32.560 31.823 0.121 0.000 0.988 109 V HN -0.017 nan 8.190 nan 0.000 0.466 110 P HA 0.120 nan 4.420 nan 0.000 0.266 110 P C -0.085 177.269 177.300 0.090 0.000 1.195 110 P CA 0.125 63.319 63.100 0.157 0.000 0.768 110 P CB 0.752 32.533 31.700 0.136 0.000 0.838 111 E N 2.042 122.271 120.200 0.049 0.000 2.812 111 E HA 0.006 4.339 4.350 -0.029 0.000 0.211 111 E C 1.228 177.721 176.600 -0.179 0.000 0.986 111 E CA -0.120 56.176 56.400 -0.174 0.000 1.119 111 E CB 0.414 29.856 29.700 -0.430 0.000 1.046 111 E HN 0.603 nan 8.360 nan 0.000 0.474 112 K N 0.318 120.761 120.400 0.071 0.000 2.217 112 K HA -0.049 4.254 4.320 -0.029 0.000 0.202 112 K C 0.369 176.992 176.600 0.038 0.000 1.051 112 K CA 0.957 57.316 56.287 0.121 0.000 0.952 112 K CB 0.210 32.829 32.500 0.198 0.000 0.736 112 K HN -0.167 nan 8.250 nan 0.000 0.453 113 D N 2.269 122.681 120.400 0.020 0.000 2.388 113 D HA 0.013 4.636 4.640 -0.029 0.000 0.221 113 D C -0.188 176.101 176.300 -0.018 0.000 1.133 113 D CA 0.077 54.080 54.000 0.005 0.000 0.831 113 D CB 0.569 41.379 40.800 0.016 0.000 0.962 113 D HN 0.298 nan 8.370 nan 0.000 0.502 114 S N 0.450 116.121 115.700 -0.049 0.000 2.560 114 S HA 0.186 4.639 4.470 -0.029 0.000 0.284 114 S C 0.669 175.239 174.600 -0.050 0.000 1.327 114 S CA -0.491 57.672 58.200 -0.063 0.000 1.055 114 S CB 1.549 64.680 63.200 -0.115 0.000 0.868 114 S HN 0.057 nan 8.310 nan 0.000 0.506 115 R N 0.587 121.063 120.500 -0.041 0.000 2.543 115 R HA 0.621 4.943 4.340 -0.029 0.000 0.268 115 R C 0.005 176.280 176.300 -0.043 0.000 1.067 115 R CA -0.873 55.206 56.100 -0.035 0.000 1.142 115 R CB 0.767 31.051 30.300 -0.027 0.000 1.110 115 R HN 0.687 nan 8.270 nan 0.000 0.549 116 V N -1.757 118.134 119.914 -0.039 0.000 2.881 116 V HA 0.602 4.705 4.120 -0.029 0.000 0.316 116 V C -0.211 175.862 176.094 -0.034 0.000 1.070 116 V CA -0.919 61.358 62.300 -0.040 0.000 0.976 116 V CB 1.996 33.795 31.823 -0.041 0.000 1.038 116 V HN 0.367 nan 8.190 nan 0.000 0.446 117 V N 3.176 123.069 119.914 -0.034 0.000 2.417 117 V HA 0.403 4.506 4.120 -0.029 0.000 0.291 117 V C 0.093 176.171 176.094 -0.027 0.000 1.024 117 V CA -0.561 61.720 62.300 -0.031 0.000 0.861 117 V CB 1.514 33.318 31.823 -0.032 0.000 0.985 117 V HN 0.781 nan 8.190 nan 0.000 0.436 118 V N 7.717 127.617 119.914 -0.024 0.000 2.455 118 V HA 0.228 4.331 4.120 -0.029 0.000 0.273 118 V C -1.988 174.095 176.094 -0.019 0.000 1.045 118 V CA -1.606 60.682 62.300 -0.020 0.000 0.976 118 V CB 1.016 32.830 31.823 -0.015 0.000 0.993 118 V HN 0.771 nan 8.190 nan 0.000 0.475 119 P HA 0.089 nan 4.420 nan 0.000 0.264 119 P C -2.100 175.191 177.300 -0.016 0.000 1.183 119 P CA -0.929 62.161 63.100 -0.017 0.000 0.763 119 P CB 0.020 31.711 31.700 -0.016 0.000 0.807 120 P HA -0.156 nan 4.420 nan 0.000 0.219 120 P C 1.520 178.811 177.300 -0.015 0.000 1.146 120 P CA 1.781 64.871 63.100 -0.017 0.000 0.808 120 P CB -0.264 31.424 31.700 -0.020 0.000 0.779 121 G N -1.209 107.582 108.800 -0.014 0.000 2.470 121 G HA2 -0.197 3.746 3.960 -0.029 0.000 0.220 121 G HA3 -0.197 3.746 3.960 -0.029 0.000 0.220 121 G C 1.274 176.168 174.900 -0.010 0.000 1.121 121 G CA 0.514 45.607 45.100 -0.012 0.000 0.766 121 G HN 0.261 nan 8.290 nan 0.000 0.553 122 M N -0.344 119.251 119.600 -0.009 0.000 2.382 122 M HA 0.208 4.671 4.480 -0.029 0.000 0.247 122 M C 1.928 178.225 176.300 -0.004 0.000 1.104 122 M CA 0.046 55.343 55.300 -0.005 0.000 1.030 122 M CB 0.349 32.946 32.600 -0.005 0.000 1.424 122 M HN 0.186 nan 8.290 nan 0.000 0.486 123 E N 1.532 121.728 120.200 -0.008 0.000 2.171 123 E HA -0.226 4.106 4.350 -0.029 0.000 0.197 123 E C 0.707 177.304 176.600 -0.005 0.000 0.997 123 E CA 1.424 57.820 56.400 -0.007 0.000 0.810 123 E CB -0.030 29.663 29.700 -0.011 0.000 0.738 123 E HN 0.564 nan 8.360 nan 0.000 0.467 124 D N -0.192 120.205 120.400 -0.005 0.000 2.427 124 D HA -0.010 4.613 4.640 -0.029 0.000 0.224 124 D C -0.412 175.887 176.300 -0.002 0.000 1.157 124 D CA 0.049 54.046 54.000 -0.005 0.000 0.828 124 D CB 0.162 40.958 40.800 -0.007 0.000 0.974 124 D HN -0.148 nan 8.370 nan 0.000 0.498 125 D N 0.121 120.522 120.400 0.001 0.000 2.402 125 D HA 0.358 4.981 4.640 -0.029 0.000 0.252 125 D C 0.757 177.064 176.300 0.012 0.000 1.294 125 D CA -0.553 53.450 54.000 0.004 0.000 0.948 125 D CB 1.703 42.505 40.800 0.003 0.000 1.202 125 D HN -0.019 nan 8.370 nan 0.000 0.561 126 A N 3.412 126.238 122.820 0.009 0.000 1.972 126 A HA -0.187 4.116 4.320 -0.029 0.000 0.219 126 A C 1.712 179.318 177.584 0.037 0.000 1.169 126 A CA 1.828 53.875 52.037 0.017 0.000 0.635 126 A CB -0.156 18.841 19.000 -0.004 0.000 0.810 126 A HN 0.603 nan 8.150 nan 0.000 0.446 127 D N -0.012 120.401 120.400 0.022 0.000 2.078 127 D HA -0.136 4.487 4.640 -0.029 0.000 0.193 127 D C 1.892 178.234 176.300 0.069 0.000 0.990 127 D CA 1.505 55.528 54.000 0.038 0.000 0.827 127 D CB -0.246 40.562 40.800 0.014 0.000 0.975 127 D HN 0.378 nan 8.370 nan 0.000 0.451 128 L N -0.148 121.099 121.223 0.040 0.000 2.013 128 L HA -0.184 4.139 4.340 -0.029 0.000 0.212 128 L C 2.815 179.706 176.870 0.036 0.000 1.073 128 L CA 1.413 56.272 54.840 0.031 0.000 0.753 128 L CB -0.559 41.508 42.059 0.014 0.000 0.890 128 L HN 0.078 nan 8.230 nan 0.000 0.432 129 R N -1.077 119.448 120.500 0.042 0.000 2.081 129 R HA -0.210 4.113 4.340 -0.029 0.000 0.235 129 R C 2.331 178.661 176.300 0.050 0.000 1.131 129 R CA 1.586 57.708 56.100 0.036 0.000 0.960 129 R CB -0.517 29.805 30.300 0.037 0.000 0.856 129 R HN 0.374 nan 8.270 nan 0.000 0.436 130 H N 0.615 119.679 119.070 -0.009 0.000 2.389 130 H HA 0.012 4.552 4.556 -0.027 0.000 0.299 130 H C 1.858 177.181 175.328 -0.008 0.000 1.081 130 H CA 1.561 57.604 56.048 -0.008 0.000 1.345 130 H CB 0.007 29.765 29.762 -0.007 0.000 1.393 130 H HN 0.081 nan 8.280 nan 0.000 0.520 131 I N -0.484 120.108 120.570 0.036 0.000 2.179 131 I HA -0.248 3.905 4.170 -0.029 0.000 0.242 131 I C 2.264 178.341 176.117 -0.067 0.000 1.088 131 I CA 0.999 62.289 61.300 -0.017 0.000 1.357 131 I CB -0.288 37.726 38.000 0.022 0.000 1.051 131 I HN 0.297 nan 8.210 nan 0.000 0.409 132 L N 1.008 122.204 121.223 -0.045 0.000 1.971 132 L HA -0.259 4.064 4.340 -0.029 0.000 0.215 132 L C 2.773 179.596 176.870 -0.077 0.000 1.072 132 L CA 2.831 57.641 54.840 -0.050 0.000 0.758 132 L CB -1.176 40.864 42.059 -0.032 0.000 0.889 132 L HN 0.463 nan 8.230 nan 0.000 0.433 133 T N -4.107 110.387 114.554 -0.100 0.000 2.867 133 T HA -0.117 4.216 4.350 -0.029 0.000 0.268 133 T C 1.762 176.373 174.700 -0.148 0.000 1.057 133 T CA 1.009 63.044 62.100 -0.109 0.000 1.136 133 T CB -0.467 68.343 68.868 -0.098 0.000 0.874 133 T HN 0.369 nan 8.240 nan 0.000 0.466 134 E N 1.765 121.825 120.200 -0.233 0.000 2.051 134 E HA 0.013 4.346 4.350 -0.029 0.000 0.192 134 E C 2.659 179.193 176.600 -0.110 0.000 0.991 134 E CA 1.387 57.661 56.400 -0.208 0.000 0.799 134 E CB -0.748 28.789 29.700 -0.271 0.000 0.748 134 E HN 0.691 nan 8.360 nan 0.000 0.449 135 A N 1.356 124.122 122.820 -0.091 0.000 1.933 135 A HA -0.079 4.224 4.320 -0.029 0.000 0.218 135 A C 2.385 179.940 177.584 -0.048 0.000 1.175 135 A CA 1.987 53.991 52.037 -0.056 0.000 0.628 135 A CB -0.472 18.501 19.000 -0.045 0.000 0.814 135 A HN 0.262 nan 8.150 nan 0.000 0.444 136 A N 0.050 122.836 122.820 -0.056 0.000 1.930 136 A HA -0.134 4.169 4.320 -0.029 0.000 0.217 136 A C 1.728 179.287 177.584 -0.042 0.000 1.175 136 A CA 1.716 53.723 52.037 -0.049 0.000 0.627 136 A CB -0.492 18.476 19.000 -0.054 0.000 0.815 136 A HN 0.451 nan 8.150 nan 0.000 0.443 137 D N 0.360 120.732 120.400 -0.047 0.000 2.144 137 D HA -0.069 4.554 4.640 -0.029 0.000 0.199 137 D C 2.180 178.471 176.300 -0.016 0.000 0.984 137 D CA 1.526 55.507 54.000 -0.032 0.000 0.834 137 D CB -0.434 40.342 40.800 -0.040 0.000 0.955 137 D HN 0.432 nan 8.370 nan 0.000 0.465 138 A N 1.026 123.833 122.820 -0.022 0.000 1.930 138 A HA 0.014 4.316 4.320 -0.029 0.000 0.217 138 A C 2.316 179.903 177.584 0.005 0.000 1.175 138 A CA 2.000 54.032 52.037 -0.009 0.000 0.627 138 A CB -0.614 18.377 19.000 -0.015 0.000 0.815 138 A HN 0.231 nan 8.150 nan 0.000 0.443 139 A N -0.034 122.786 122.820 -0.000 0.000 1.877 139 A HA -0.157 4.146 4.320 -0.029 0.000 0.216 139 A C 2.229 179.842 177.584 0.048 0.000 1.186 139 A CA 1.437 53.482 52.037 0.015 0.000 0.620 139 A CB -0.492 18.504 19.000 -0.008 0.000 0.822 139 A HN 0.529 nan 8.150 nan 0.000 0.443 140 R N -0.508 120.009 120.500 0.029 0.000 2.105 140 R HA -0.122 4.201 4.340 -0.029 0.000 0.239 140 R C 2.419 178.800 176.300 0.135 0.000 1.135 140 R CA 1.196 57.338 56.100 0.071 0.000 0.967 140 R CB -0.462 29.850 30.300 0.020 0.000 0.861 140 R HN 0.536 nan 8.270 nan 0.000 0.442 141 A N 0.536 123.399 122.820 0.072 0.000 1.898 141 A HA -0.120 4.183 4.320 -0.029 0.000 0.216 141 A C 2.184 179.799 177.584 0.052 0.000 1.181 141 A CA 1.767 53.836 52.037 0.054 0.000 0.620 141 A CB -0.729 18.286 19.000 0.025 0.000 0.819 141 A HN 0.260 nan 8.150 nan 0.000 0.442 142 T N -1.184 113.403 114.554 0.054 0.000 2.720 142 T HA -0.227 4.106 4.350 -0.029 0.000 0.268 142 T C 1.786 176.527 174.700 0.068 0.000 1.037 142 T CA 1.751 63.878 62.100 0.045 0.000 1.144 142 T CB -0.532 68.360 68.868 0.041 0.000 0.864 142 T HN 0.592 nan 8.240 nan 0.000 0.444 143 Y N 2.197 122.489 120.300 -0.014 0.000 2.165 143 Y HA -0.203 4.338 4.550 -0.016 0.000 0.286 143 Y C 2.581 178.474 175.900 -0.011 0.000 1.155 143 Y CA 1.531 59.624 58.100 -0.011 0.000 1.164 143 Y CB -0.508 37.946 38.460 -0.009 0.000 0.978 143 Y HN 0.115 nan 8.280 nan 0.000 0.513 144 S N -0.044 115.637 115.700 -0.032 0.000 2.383 144 S HA -0.198 4.255 4.470 -0.029 0.000 0.227 144 S C 1.917 176.446 174.600 -0.119 0.000 1.026 144 S CA 1.217 59.348 58.200 -0.116 0.000 0.981 144 S CB -0.375 62.832 63.200 0.012 0.000 0.818 144 S HN 0.661 nan 8.310 nan 0.000 0.472 145 E N 1.132 121.291 120.200 -0.068 0.000 2.077 145 E HA -0.131 4.202 4.350 -0.029 0.000 0.193 145 E C 1.940 178.480 176.600 -0.100 0.000 0.989 145 E CA 0.890 57.250 56.400 -0.067 0.000 0.800 145 E CB -0.141 29.536 29.700 -0.038 0.000 0.746 145 E HN 0.425 nan 8.360 nan 0.000 0.452 146 L N 0.431 121.583 121.223 -0.118 0.000 2.056 146 L HA -0.160 4.163 4.340 -0.029 0.000 0.207 146 L C 2.654 179.410 176.870 -0.189 0.000 1.078 146 L CA 0.361 55.120 54.840 -0.135 0.000 0.749 146 L CB -0.355 41.642 42.059 -0.104 0.000 0.901 146 L HN 0.268 nan 8.230 nan 0.000 0.433 147 L N 0.294 121.350 121.223 -0.278 0.000 1.989 147 L HA -0.218 4.105 4.340 -0.029 0.000 0.211 147 L C 2.649 179.410 176.870 -0.181 0.000 1.071 147 L CA 2.222 56.893 54.840 -0.281 0.000 0.749 147 L CB -0.771 41.032 42.059 -0.428 0.000 0.890 147 L HN 0.172 nan 8.230 nan 0.000 0.431 148 A N -0.868 121.859 122.820 -0.155 0.000 1.877 148 A HA -0.241 4.062 4.320 -0.029 0.000 0.216 148 A C 2.338 179.849 177.584 -0.122 0.000 1.186 148 A CA 2.066 54.037 52.037 -0.111 0.000 0.620 148 A CB -0.534 18.415 19.000 -0.085 0.000 0.822 148 A HN 0.525 nan 8.150 nan 0.000 0.443 149 K N -0.535 119.783 120.400 -0.136 0.000 2.097 149 K HA 0.019 4.322 4.320 -0.029 0.000 0.205 149 K C 1.834 178.290 176.600 -0.240 0.000 1.050 149 K CA 1.224 57.419 56.287 -0.154 0.000 0.938 149 K CB -0.340 32.080 32.500 -0.133 0.000 0.718 149 K HN 0.445 nan 8.250 nan 0.000 0.442 150 L N 1.048 122.099 121.223 -0.287 0.000 2.093 150 L HA -0.179 4.144 4.340 -0.029 0.000 0.208 150 L C 2.191 178.762 176.870 -0.500 0.000 1.085 150 L CA 1.284 55.811 54.840 -0.521 0.000 0.755 150 L CB -0.296 41.536 42.059 -0.379 0.000 0.904 150 L HN 0.205 nan 8.230 nan 0.000 0.435 151 E N 0.087 120.163 120.200 -0.206 0.000 2.077 151 E HA -0.238 4.095 4.350 -0.029 0.000 0.193 151 E C 2.338 178.893 176.600 -0.075 0.000 0.989 151 E CA 1.157 57.515 56.400 -0.070 0.000 0.800 151 E CB -0.188 29.491 29.700 -0.034 0.000 0.746 151 E HN 0.511 nan 8.360 nan 0.000 0.452 152 A N 1.704 124.456 122.820 -0.113 0.000 1.883 152 A HA -0.266 4.037 4.320 -0.029 0.000 0.217 152 A C 2.067 179.590 177.584 -0.103 0.000 1.186 152 A CA 1.731 53.716 52.037 -0.087 0.000 0.624 152 A CB -0.433 18.515 19.000 -0.088 0.000 0.822 152 A HN 0.064 nan 8.150 nan 0.000 0.444 153 K N -1.569 118.693 120.400 -0.230 0.000 2.057 153 K HA -0.129 4.174 4.320 -0.029 0.000 0.207 153 K C 0.641 177.209 176.600 -0.054 0.000 1.049 153 K CA 1.447 57.584 56.287 -0.250 0.000 0.931 153 K CB -0.205 31.986 32.500 -0.515 0.000 0.714 153 K HN 0.431 nan 8.250 nan 0.000 0.440 154 F N 0.322 120.263 119.950 -0.015 0.000 2.664 154 F HA 0.274 4.783 4.527 -0.030 0.000 0.301 154 F C 1.675 177.470 175.800 -0.008 0.000 1.126 154 F CA -0.465 57.528 58.000 -0.011 0.000 1.373 154 F CB -0.644 38.348 39.000 -0.013 0.000 1.042 154 F HN 0.011 nan 8.300 nan 0.000 0.535 155 A N -0.144 122.753 122.820 0.129 0.000 1.997 155 A HA -0.226 4.077 4.320 -0.029 0.000 0.221 155 A C 1.671 179.296 177.584 0.068 0.000 1.172 155 A CA 1.989 54.072 52.037 0.076 0.000 0.645 155 A CB -0.554 18.467 19.000 0.035 0.000 0.813 155 A HN 0.174 nan 8.150 nan 0.000 0.454 156 D N -0.850 119.594 120.400 0.073 0.000 2.323 156 D HA 0.133 4.756 4.640 -0.029 0.000 0.239 156 D C 0.481 176.805 176.300 0.040 0.000 1.129 156 D CA 0.401 54.431 54.000 0.049 0.000 0.865 156 D CB 0.003 40.829 40.800 0.043 0.000 0.913 156 D HN 0.534 nan 8.370 nan 0.000 0.517 157 Q N 1.283 121.112 119.800 0.048 0.000 2.360 157 Q HA 0.202 4.525 4.340 -0.029 0.000 0.254 157 Q C -1.889 174.126 176.000 0.024 0.000 0.975 157 Q CA -1.634 54.182 55.803 0.021 0.000 0.912 157 Q CB 1.640 30.379 28.738 0.003 0.000 1.212 157 Q HN -0.079 nan 8.270 nan 0.000 0.452 158 P HA -0.106 nan 4.420 nan 0.000 0.219 158 P C -0.162 177.148 177.300 0.016 0.000 1.150 158 P CA 0.558 63.667 63.100 0.016 0.000 0.814 158 P CB 0.173 31.879 31.700 0.011 0.000 0.787 159 N N 0.653 119.360 118.700 0.013 0.000 2.400 159 N HA 0.140 4.863 4.740 -0.029 0.000 0.267 159 N C 1.189 176.713 175.510 0.023 0.000 1.208 159 N CA 0.214 53.274 53.050 0.015 0.000 0.951 159 N CB 0.380 38.874 38.487 0.012 0.000 1.227 159 N HN -0.054 nan 8.380 nan 0.000 0.488 160 A N 4.697 127.533 122.820 0.027 0.000 1.883 160 A HA -0.180 4.123 4.320 -0.029 0.000 0.217 160 A C 2.042 179.651 177.584 0.041 0.000 1.186 160 A CA 1.165 53.223 52.037 0.034 0.000 0.624 160 A CB -0.519 18.499 19.000 0.030 0.000 0.822 160 A HN 0.708 nan 8.150 nan 0.000 0.444 161 I N -0.526 120.068 120.570 0.040 0.000 2.113 161 I HA -0.257 3.896 4.170 -0.029 0.000 0.242 161 I C 2.328 178.480 176.117 0.058 0.000 1.064 161 I CA 1.192 62.523 61.300 0.051 0.000 1.320 161 I CB -0.357 37.671 38.000 0.047 0.000 1.028 161 I HN 0.265 nan 8.210 nan 0.000 0.406 162 L N 0.247 121.495 121.223 0.042 0.000 2.217 162 L HA -0.118 4.205 4.340 -0.029 0.000 0.211 162 L C 2.554 179.432 176.870 0.014 0.000 1.107 162 L CA 1.494 56.352 54.840 0.029 0.000 0.783 162 L CB -1.024 41.040 42.059 0.010 0.000 0.919 162 L HN 0.291 nan 8.230 nan 0.000 0.442 163 R N -0.224 120.293 120.500 0.028 0.000 2.080 163 R HA -0.192 4.131 4.340 -0.029 0.000 0.236 163 R C 2.372 178.731 176.300 0.098 0.000 1.137 163 R CA 1.593 57.729 56.100 0.061 0.000 0.943 163 R CB -0.126 30.224 30.300 0.083 0.000 0.846 163 R HN 0.228 nan 8.270 nan 0.000 0.431 164 R N 0.359 120.906 120.500 0.078 0.000 2.103 164 R HA -0.197 4.125 4.340 -0.029 0.000 0.242 164 R C 2.439 178.783 176.300 0.073 0.000 1.142 164 R CA 2.025 58.170 56.100 0.075 0.000 0.960 164 R CB -0.236 30.104 30.300 0.068 0.000 0.858 164 R HN 0.224 nan 8.270 nan 0.000 0.439 165 K N 0.815 121.253 120.400 0.063 0.000 2.057 165 K HA -0.192 4.111 4.320 -0.029 0.000 0.206 165 K C 1.948 178.556 176.600 0.015 0.000 1.050 165 K CA 1.506 57.813 56.287 0.032 0.000 0.935 165 K CB 0.059 32.583 32.500 0.040 0.000 0.715 165 K HN 0.238 nan 8.250 nan 0.000 0.439 166 Q N -0.105 119.702 119.800 0.011 0.000 2.124 166 Q HA -0.144 4.179 4.340 -0.029 0.000 0.202 166 Q C 2.095 178.202 176.000 0.180 0.000 0.977 166 Q CA 1.554 57.343 55.803 -0.023 0.000 0.850 166 Q CB -0.123 28.455 28.738 -0.266 0.000 0.901 166 Q HN 0.429 nan 8.270 nan 0.000 0.429 167 A N 1.023 123.997 122.820 0.257 0.000 1.855 167 A HA -0.178 4.125 4.320 -0.029 0.000 0.215 167 A C 2.020 179.650 177.584 0.076 0.000 1.191 167 A CA 1.359 53.524 52.037 0.212 0.000 0.613 167 A CB -0.461 18.609 19.000 0.116 0.000 0.829 167 A HN 0.167 nan 8.150 nan 0.000 0.442 168 R N 0.010 120.542 120.500 0.052 0.000 2.091 168 R HA -0.206 4.117 4.340 -0.029 0.000 0.238 168 R C 2.594 178.943 176.300 0.082 0.000 1.136 168 R CA 1.918 58.051 56.100 0.054 0.000 0.959 168 R CB -0.287 30.060 30.300 0.077 0.000 0.856 168 R HN 0.864 nan 8.270 nan 0.000 0.437 169 Q N -1.035 118.789 119.800 0.041 0.000 2.230 169 Q HA -0.028 4.295 4.340 -0.029 0.000 0.202 169 Q C 1.763 177.792 176.000 0.047 0.000 0.963 169 Q CA 1.292 57.106 55.803 0.018 0.000 0.866 169 Q CB -0.028 28.687 28.738 -0.038 0.000 0.931 169 Q HN 0.300 nan 8.270 nan 0.000 0.452 170 A N 1.726 124.587 122.820 0.069 0.000 1.872 170 A HA 0.143 4.446 4.320 -0.029 0.000 0.214 170 A C 2.439 180.062 177.584 0.064 0.000 1.187 170 A CA 1.339 53.419 52.037 0.072 0.000 0.614 170 A CB -0.901 18.164 19.000 0.109 0.000 0.826 170 A HN 0.518 nan 8.150 nan 0.000 0.442 171 A N 0.880 123.729 122.820 0.048 0.000 1.972 171 A HA -0.162 4.141 4.320 -0.029 0.000 0.219 171 A C 2.059 179.792 177.584 0.248 0.000 1.169 171 A CA 1.987 54.046 52.037 0.038 0.000 0.635 171 A CB -0.476 18.384 19.000 -0.233 0.000 0.810 171 A HN 0.646 nan 8.150 nan 0.000 0.446 172 R N 0.281 120.957 120.500 0.293 0.000 2.293 172 R HA 0.206 4.529 4.340 -0.029 0.000 0.219 172 R C 1.661 178.025 176.300 0.106 0.000 1.091 172 R CA 1.404 57.645 56.100 0.235 0.000 1.004 172 R CB -1.380 28.997 30.300 0.128 0.000 0.865 172 R HN 0.289 nan 8.270 nan 0.000 0.469 173 A N 1.315 124.189 122.820 0.090 0.000 1.969 173 A HA -0.261 4.042 4.320 -0.029 0.000 0.223 173 A C 2.248 179.858 177.584 0.044 0.000 1.218 173 A CA 2.722 54.790 52.037 0.052 0.000 0.667 173 A CB -1.036 17.990 19.000 0.044 0.000 0.826 173 A HN 0.443 nan 8.150 nan 0.000 0.472 174 V N -2.479 117.478 119.914 0.072 0.000 3.461 174 V HA 0.273 4.375 4.120 -0.029 0.000 0.267 174 V C 0.967 177.073 176.094 0.021 0.000 1.186 174 V CA -0.000 62.330 62.300 0.050 0.000 1.154 174 V CB -1.159 30.706 31.823 0.071 0.000 0.802 174 V HN 0.373 nan 8.190 nan 0.000 0.474 175 L N 2.668 123.890 121.223 -0.002 0.000 2.426 175 L HA 0.345 4.668 4.340 -0.029 0.000 0.271 175 L C -1.626 175.214 176.870 -0.049 0.000 1.169 175 L CA -1.418 53.384 54.840 -0.063 0.000 0.836 175 L CB 0.318 42.293 42.059 -0.141 0.000 1.112 175 L HN 0.164 nan 8.230 nan 0.000 0.465 176 P HA 0.188 nan 4.420 nan 0.000 0.278 176 P C -0.173 177.099 177.300 -0.048 0.000 1.266 176 P CA -0.610 62.463 63.100 -0.045 0.000 0.807 176 P CB 0.740 32.414 31.700 -0.043 0.000 1.094 177 N N 0.218 118.890 118.700 -0.046 0.000 2.205 177 N HA -0.135 4.588 4.740 -0.029 0.000 0.186 177 N C 1.637 177.123 175.510 -0.040 0.000 1.015 177 N CA 1.555 54.577 53.050 -0.046 0.000 0.862 177 N CB -0.823 37.633 38.487 -0.051 0.000 0.986 177 N HN 0.493 nan 8.380 nan 0.000 0.429 178 A N 0.312 123.109 122.820 -0.040 0.000 2.216 178 A HA -0.001 4.302 4.320 -0.029 0.000 0.214 178 A C 0.872 178.431 177.584 -0.042 0.000 1.160 178 A CA 0.417 52.432 52.037 -0.037 0.000 0.725 178 A CB -0.597 18.381 19.000 -0.037 0.000 0.784 178 A HN 0.146 nan 8.150 nan 0.000 0.472 179 T N 1.632 116.156 114.554 -0.050 0.000 2.908 179 T HA 0.084 4.417 4.350 -0.029 0.000 0.301 179 T C 0.212 174.883 174.700 -0.048 0.000 1.019 179 T CA 0.018 62.082 62.100 -0.059 0.000 1.152 179 T CB 0.394 69.216 68.868 -0.078 0.000 0.966 179 T HN 0.548 nan 8.240 nan 0.000 0.540 180 E N 1.901 122.073 120.200 -0.048 0.000 2.376 180 E HA 0.140 4.473 4.350 -0.029 0.000 0.266 180 E C 0.114 176.692 176.600 -0.036 0.000 1.009 180 E CA -0.055 56.320 56.400 -0.042 0.000 0.902 180 E CB 0.673 30.348 29.700 -0.041 0.000 0.972 180 E HN 0.610 nan 8.360 nan 0.000 0.439 181 T N 3.410 117.944 114.554 -0.032 0.000 2.905 181 T HA 0.605 4.938 4.350 -0.029 0.000 0.283 181 T C -0.865 173.818 174.700 -0.028 0.000 1.031 181 T CA -0.654 61.435 62.100 -0.018 0.000 1.002 181 T CB 0.881 69.743 68.868 -0.010 0.000 1.200 181 T HN 0.517 nan 8.240 nan 0.000 0.560 182 R N 0.857 121.358 120.500 0.001 0.000 2.604 182 R HA 0.730 5.053 4.340 -0.029 0.000 0.281 182 R C -1.438 174.911 176.300 0.082 0.000 1.020 182 R CA -0.762 55.329 56.100 -0.015 0.000 0.899 182 R CB 2.116 32.427 30.300 0.018 0.000 1.205 182 R HN 0.647 nan 8.270 nan 0.000 0.450 183 I N 1.476 122.100 120.570 0.091 0.000 2.722 183 I HA 0.297 4.450 4.170 -0.029 0.000 0.292 183 I C -1.344 174.947 176.117 0.288 0.000 1.267 183 I CA -0.953 60.456 61.300 0.181 0.000 1.036 183 I CB 2.345 40.412 38.000 0.111 0.000 1.281 183 I HN 0.307 nan 8.210 nan 0.000 0.423 184 V N 7.386 127.485 119.914 0.308 0.000 2.407 184 V HA 0.442 4.545 4.120 -0.029 0.000 0.278 184 V C -0.348 175.898 176.094 0.254 0.000 1.037 184 V CA -0.425 62.055 62.300 0.300 0.000 0.900 184 V CB 1.428 33.374 31.823 0.205 0.000 0.983 184 V HN 0.432 nan 8.190 nan 0.000 0.459 185 V N 4.138 124.218 119.914 0.276 0.000 2.487 185 V HA 0.536 4.638 4.120 -0.029 0.000 0.298 185 V C 0.026 176.285 176.094 0.275 0.000 1.028 185 V CA -0.327 62.095 62.300 0.203 0.000 0.860 185 V CB 2.148 34.094 31.823 0.204 0.000 0.991 185 V HN 0.919 nan 8.190 nan 0.000 0.427 186 T N 3.374 118.004 114.554 0.128 0.000 2.824 186 T HA 0.783 5.115 4.350 -0.029 0.000 0.282 186 T C 0.102 174.893 174.700 0.151 0.000 0.993 186 T CA -0.491 61.725 62.100 0.193 0.000 0.967 186 T CB 1.704 70.622 68.868 0.084 0.000 0.960 186 T HN 1.044 nan 8.240 nan 0.000 0.441 187 G N 2.331 111.278 108.800 0.245 0.000 2.706 187 G HA2 0.559 4.502 3.960 -0.029 0.000 0.297 187 G HA3 0.559 4.502 3.960 -0.029 0.000 0.297 187 G C -0.893 174.059 174.900 0.087 0.000 1.403 187 G CA -1.036 43.925 45.100 -0.232 0.000 0.954 187 G HN 0.728 nan 8.290 nan 0.000 0.500 188 N N -0.334 118.315 118.700 -0.085 0.000 2.463 188 N HA 0.205 4.927 4.740 -0.029 0.000 0.270 188 N C 0.798 176.517 175.510 0.349 0.000 1.205 188 N CA -0.647 52.456 53.050 0.089 0.000 0.974 188 N CB 0.714 39.157 38.487 -0.075 0.000 1.197 188 N HN 0.371 nan 8.380 nan 0.000 0.504 189 Y N -0.445 120.031 120.300 0.294 0.000 2.193 189 Y HA -0.140 4.393 4.550 -0.029 0.000 0.285 189 Y C 2.488 178.552 175.900 0.273 0.000 1.166 189 Y CA 1.290 59.620 58.100 0.384 0.000 1.181 189 Y CB -0.658 37.898 38.460 0.161 0.000 0.976 189 Y HN 0.657 nan 8.280 nan 0.000 0.520 190 R N 0.060 120.710 120.500 0.249 0.000 2.066 190 R HA -0.105 4.217 4.340 -0.029 0.000 0.232 190 R C 2.430 178.765 176.300 0.059 0.000 1.131 190 R CA 1.148 57.311 56.100 0.104 0.000 0.955 190 R CB -0.327 29.975 30.300 0.003 0.000 0.851 190 R HN 0.265 nan 8.270 nan 0.000 0.432 191 A N 0.233 122.995 122.820 -0.097 0.000 1.908 191 A HA -0.202 4.101 4.320 -0.029 0.000 0.218 191 A C 1.897 179.419 177.584 -0.104 0.000 1.181 191 A CA 1.435 53.254 52.037 -0.364 0.000 0.627 191 A CB -1.031 17.385 19.000 -0.974 0.000 0.818 191 A HN 0.573 nan 8.150 nan 0.000 0.445 192 W N -0.390 121.067 121.300 0.262 0.000 2.355 192 W HA -0.135 4.504 4.660 -0.035 0.000 0.309 192 W C 2.705 179.497 176.519 0.455 0.000 1.206 192 W CA 1.427 59.080 57.345 0.513 0.000 1.284 192 W CB -0.211 29.567 29.460 0.530 0.000 1.145 192 W HN 0.240 nan 8.180 nan 0.000 0.502 193 R N -0.841 120.060 120.500 0.669 0.000 2.083 193 R HA -0.245 4.078 4.340 -0.029 0.000 0.237 193 R C 1.939 178.444 176.300 0.343 0.000 1.137 193 R CA 2.026 58.437 56.100 0.518 0.000 0.951 193 R CB -1.011 29.532 30.300 0.405 0.000 0.851 193 R HN 0.303 nan 8.270 nan 0.000 0.434 194 H N -0.043 119.133 119.070 0.177 0.000 2.387 194 H HA -0.151 4.389 4.556 -0.027 0.000 0.299 194 H C 1.740 177.131 175.328 0.104 0.000 1.090 194 H CA 1.688 57.800 56.048 0.106 0.000 1.332 194 H CB -0.165 29.629 29.762 0.053 0.000 1.386 194 H HN 0.220 nan 8.280 nan 0.000 0.516 195 F N 0.457 120.385 119.950 -0.037 0.000 2.146 195 F HA -0.088 4.418 4.527 -0.036 0.000 0.298 195 F C 1.981 177.676 175.800 -0.176 0.000 1.096 195 F CA 1.501 59.361 58.000 -0.233 0.000 1.275 195 F CB -0.541 38.449 39.000 -0.017 0.000 1.008 195 F HN 0.204 nan 8.300 nan 0.000 0.480 196 I N 0.648 121.032 120.570 -0.309 0.000 2.142 196 I HA -0.283 3.870 4.170 -0.029 0.000 0.240 196 I C 2.804 178.651 176.117 -0.450 0.000 1.078 196 I CA 1.271 62.249 61.300 -0.537 0.000 1.343 196 I CB -1.151 36.496 38.000 -0.589 0.000 1.046 196 I HN 0.242 nan 8.210 nan 0.000 0.405 197 A N 0.238 122.911 122.820 -0.245 0.000 1.940 197 A HA -0.330 3.973 4.320 -0.029 0.000 0.221 197 A C 2.301 179.805 177.584 -0.132 0.000 1.190 197 A CA 2.685 54.713 52.037 -0.015 0.000 0.647 197 A CB -0.648 18.416 19.000 0.107 0.000 0.821 197 A HN 0.468 nan 8.150 nan 0.000 0.457 198 M N -2.540 116.896 119.600 -0.274 0.000 2.447 198 M HA 0.120 4.583 4.480 -0.029 0.000 0.266 198 M C 1.680 177.870 176.300 -0.183 0.000 1.120 198 M CA 0.951 56.120 55.300 -0.218 0.000 1.166 198 M CB 0.338 32.767 32.600 -0.285 0.000 1.349 198 M HN 0.172 nan 8.290 nan 0.000 0.463 199 R N -0.629 119.658 120.500 -0.356 0.000 2.308 199 R HA 0.369 4.691 4.340 -0.029 0.000 0.202 199 R C 1.280 177.416 176.300 -0.274 0.000 0.898 199 R CA 0.834 56.747 56.100 -0.312 0.000 1.046 199 R CB -0.542 29.457 30.300 -0.502 0.000 1.026 199 R HN 0.335 nan 8.270 nan 0.000 0.512 200 A N 1.270 123.911 122.820 -0.299 0.000 2.337 200 A HA 0.097 4.400 4.320 -0.029 0.000 0.227 200 A C 0.941 178.469 177.584 -0.093 0.000 1.259 200 A CA -0.015 51.900 52.037 -0.202 0.000 0.870 200 A CB -0.137 18.713 19.000 -0.250 0.000 0.927 200 A HN 0.229 nan 8.150 nan 0.000 0.497 201 S N -0.774 114.896 115.700 -0.050 0.000 2.681 201 S HA 0.247 4.700 4.470 -0.029 0.000 0.270 201 S C 0.673 175.287 174.600 0.022 0.000 1.209 201 S CA 0.064 58.280 58.200 0.026 0.000 0.988 201 S CB 0.669 63.930 63.200 0.102 0.000 1.006 201 S HN 0.407 nan 8.310 nan 0.000 0.558 202 E N -0.097 120.110 120.200 0.012 0.000 2.150 202 E HA -0.139 4.194 4.350 -0.029 0.000 0.193 202 E C 1.667 178.208 176.600 -0.098 0.000 0.985 202 E CA 1.182 57.537 56.400 -0.076 0.000 0.814 202 E CB -0.291 29.311 29.700 -0.162 0.000 0.752 202 E HN 0.656 nan 8.360 nan 0.000 0.466 203 H N 0.336 119.397 119.070 -0.013 0.000 2.457 203 H HA 0.099 4.637 4.556 -0.030 0.000 0.294 203 H C 0.854 176.175 175.328 -0.012 0.000 1.064 203 H CA 0.658 56.701 56.048 -0.008 0.000 1.330 203 H CB 0.004 29.765 29.762 -0.002 0.000 1.395 203 H HN 0.070 nan 8.280 nan 0.000 0.541 204 A N 1.686 124.560 122.820 0.090 0.000 2.371 204 A HA 0.061 4.364 4.320 -0.029 0.000 0.257 204 A C 0.001 177.596 177.584 0.018 0.000 1.089 204 A CA -0.427 51.635 52.037 0.041 0.000 0.794 204 A CB 0.135 19.133 19.000 -0.004 0.000 1.029 204 A HN 0.344 nan 8.150 nan 0.000 0.488 205 D N 0.766 121.178 120.400 0.019 0.000 2.515 205 D HA 0.097 4.720 4.640 -0.029 0.000 0.232 205 D C 1.333 177.630 176.300 -0.004 0.000 1.157 205 D CA 0.647 54.652 54.000 0.008 0.000 0.871 205 D CB 0.687 41.495 40.800 0.014 0.000 1.200 205 D HN 0.353 nan 8.370 nan 0.000 0.466 206 V N 1.243 121.150 119.914 -0.011 0.000 2.427 206 V HA -0.142 3.961 4.120 -0.029 0.000 0.248 206 V C 2.164 178.246 176.094 -0.019 0.000 1.051 206 V CA 1.829 64.118 62.300 -0.019 0.000 1.048 206 V CB -1.113 30.698 31.823 -0.020 0.000 0.666 206 V HN 0.749 nan 8.190 nan 0.000 0.456 207 E N 0.394 120.588 120.200 -0.011 0.000 2.051 207 E HA -0.225 4.108 4.350 -0.029 0.000 0.192 207 E C 2.152 178.751 176.600 -0.001 0.000 0.991 207 E CA 1.875 58.269 56.400 -0.009 0.000 0.799 207 E CB -0.152 29.544 29.700 -0.005 0.000 0.748 207 E HN 0.664 nan 8.360 nan 0.000 0.449 208 I N 0.322 120.900 120.570 0.014 0.000 2.546 208 I HA -0.175 3.978 4.170 -0.029 0.000 0.255 208 I C 2.564 178.674 176.117 -0.011 0.000 1.163 208 I CA 0.510 61.835 61.300 0.043 0.000 1.457 208 I CB -0.016 38.034 38.000 0.084 0.000 1.092 208 I HN 0.057 nan 8.210 nan 0.000 0.434 209 R N 0.473 120.948 120.500 -0.043 0.000 2.081 209 R HA -0.219 4.103 4.340 -0.029 0.000 0.235 209 R C 2.485 178.738 176.300 -0.079 0.000 1.131 209 R CA 1.622 57.673 56.100 -0.082 0.000 0.960 209 R CB -0.215 30.048 30.300 -0.062 0.000 0.856 209 R HN 0.292 nan 8.270 nan 0.000 0.436 210 R N 0.307 120.775 120.500 -0.052 0.000 2.073 210 R HA -0.169 4.153 4.340 -0.029 0.000 0.234 210 R C 2.332 178.595 176.300 -0.061 0.000 1.134 210 R CA 1.553 57.620 56.100 -0.054 0.000 0.952 210 R CB -0.369 29.905 30.300 -0.042 0.000 0.850 210 R HN 0.171 nan 8.270 nan 0.000 0.433 211 L N 0.619 121.822 121.223 -0.033 0.000 1.989 211 L HA -0.109 4.214 4.340 -0.029 0.000 0.211 211 L C 2.256 179.124 176.870 -0.003 0.000 1.071 211 L CA 2.275 57.105 54.840 -0.016 0.000 0.749 211 L CB -0.820 41.275 42.059 0.060 0.000 0.890 211 L HN 0.245 nan 8.230 nan 0.000 0.431 212 A N -0.135 122.686 122.820 0.001 0.000 1.883 212 A HA -0.214 4.089 4.320 -0.029 0.000 0.217 212 A C 2.198 179.691 177.584 -0.152 0.000 1.186 212 A CA 2.138 54.115 52.037 -0.100 0.000 0.624 212 A CB -0.874 17.844 19.000 -0.471 0.000 0.822 212 A HN 0.477 nan 8.150 nan 0.000 0.444 213 I N -0.173 120.304 120.570 -0.154 0.000 2.226 213 I HA -0.198 3.955 4.170 -0.029 0.000 0.245 213 I C 2.438 178.462 176.117 -0.154 0.000 1.100 213 I CA 2.029 63.240 61.300 -0.148 0.000 1.374 213 I CB -1.309 36.626 38.000 -0.108 0.000 1.057 213 I HN 0.490 nan 8.210 nan 0.000 0.413 214 E N 0.695 120.803 120.200 -0.153 0.000 2.106 214 E HA -0.170 4.162 4.350 -0.029 0.000 0.192 214 E C 2.372 178.803 176.600 -0.282 0.000 0.984 214 E CA 1.430 57.719 56.400 -0.184 0.000 0.806 214 E CB -0.229 29.367 29.700 -0.174 0.000 0.750 214 E HN 0.445 nan 8.360 nan 0.000 0.458 215 C N 0.022 119.117 119.300 -0.342 0.000 2.432 215 C HA -0.055 4.388 4.460 -0.029 0.000 0.277 215 C C 2.566 177.304 174.990 -0.420 0.000 1.249 215 C CA 0.724 59.426 59.018 -0.527 0.000 1.725 215 C CB -1.191 26.305 27.740 -0.408 0.000 2.028 215 C HN 0.552 nan 8.230 nan 0.000 0.477 216 L N 1.558 122.581 121.223 -0.334 0.000 2.012 216 L HA -0.140 4.182 4.340 -0.029 0.000 0.210 216 L C 2.609 179.310 176.870 -0.282 0.000 1.073 216 L CA 1.981 56.600 54.840 -0.368 0.000 0.748 216 L CB -0.844 41.046 42.059 -0.283 0.000 0.891 216 L HN 0.166 nan 8.230 nan 0.000 0.431 217 R N -0.422 119.961 120.500 -0.195 0.000 2.094 217 R HA -0.188 4.135 4.340 -0.029 0.000 0.239 217 R C 2.396 178.620 176.300 -0.126 0.000 1.137 217 R CA 2.288 58.312 56.100 -0.127 0.000 0.943 217 R CB -0.448 29.791 30.300 -0.103 0.000 0.850 217 R HN 0.622 nan 8.270 nan 0.000 0.433 218 Q N -0.581 119.135 119.800 -0.141 0.000 2.187 218 Q HA -0.046 4.277 4.340 -0.029 0.000 0.199 218 Q C 2.193 178.137 176.000 -0.093 0.000 0.957 218 Q CA 1.094 56.862 55.803 -0.058 0.000 0.857 218 Q CB 0.046 28.815 28.738 0.052 0.000 0.929 218 Q HN 0.350 nan 8.270 nan 0.000 0.453 219 L N 0.217 121.286 121.223 -0.255 0.000 2.141 219 L HA -0.130 4.193 4.340 -0.029 0.000 0.209 219 L C 2.424 179.099 176.870 -0.326 0.000 1.094 219 L CA 0.854 55.417 54.840 -0.462 0.000 0.763 219 L CB -0.437 40.944 42.059 -1.129 0.000 0.908 219 L HN 0.178 nan 8.230 nan 0.000 0.437 220 A N -0.069 122.606 122.820 -0.241 0.000 1.969 220 A HA -0.083 4.220 4.320 -0.029 0.000 0.218 220 A C 2.507 180.111 177.584 0.033 0.000 1.169 220 A CA 1.365 53.409 52.037 0.013 0.000 0.635 220 A CB -0.550 18.468 19.000 0.029 0.000 0.810 220 A HN 0.371 nan 8.150 nan 0.000 0.445 221 A N -0.769 122.046 122.820 -0.008 0.000 2.019 221 A HA 0.066 4.368 4.320 -0.029 0.000 0.219 221 A C 2.055 179.658 177.584 0.032 0.000 1.164 221 A CA 1.867 53.912 52.037 0.014 0.000 0.644 221 A CB -0.418 18.585 19.000 0.004 0.000 0.805 221 A HN 0.378 nan 8.150 nan 0.000 0.449 222 V N -2.105 117.827 119.914 0.030 0.000 2.795 222 V HA 0.300 4.403 4.120 -0.029 0.000 0.243 222 V C 1.469 177.615 176.094 0.087 0.000 1.069 222 V CA 1.254 63.589 62.300 0.058 0.000 1.089 222 V CB 0.155 32.006 31.823 0.047 0.000 0.756 222 V HN 0.528 nan 8.190 nan 0.000 0.471 223 A N -0.170 122.701 122.820 0.086 0.000 3.253 223 A HA 0.545 4.848 4.320 -0.029 0.000 0.290 223 A C -1.581 176.068 177.584 0.108 0.000 0.950 223 A CA -0.881 51.187 52.037 0.052 0.000 0.986 223 A CB 0.145 18.990 19.000 -0.259 0.000 1.104 223 A HN 0.286 nan 8.150 nan 0.000 0.481 224 P HA -0.307 nan 4.420 nan 0.000 0.217 224 P C 1.803 179.158 177.300 0.092 0.000 1.158 224 P CA 2.610 65.776 63.100 0.111 0.000 0.887 224 P CB 0.248 31.994 31.700 0.077 0.000 0.792 225 A N -1.059 121.794 122.820 0.053 0.000 1.969 225 A HA -0.121 4.181 4.320 -0.029 0.000 0.218 225 A C 2.307 179.871 177.584 -0.033 0.000 1.169 225 A CA 1.662 53.717 52.037 0.029 0.000 0.635 225 A CB -1.530 17.497 19.000 0.045 0.000 0.810 225 A HN 0.084 nan 8.150 nan 0.000 0.445 226 V N -1.800 118.028 119.914 -0.143 0.000 2.453 226 V HA -0.150 3.953 4.120 -0.029 0.000 0.247 226 V C 1.743 177.537 176.094 -0.500 0.000 1.048 226 V CA 1.615 63.671 62.300 -0.407 0.000 1.049 226 V CB -0.834 30.514 31.823 -0.793 0.000 0.672 226 V HN 0.597 nan 8.190 nan 0.000 0.457 227 F N -0.374 119.611 119.950 0.057 0.000 2.678 227 F HA 0.486 4.998 4.527 -0.025 0.000 0.305 227 F C 2.049 177.942 175.800 0.155 0.000 1.090 227 F CA 0.457 58.568 58.000 0.185 0.000 1.272 227 F CB -0.323 38.766 39.000 0.148 0.000 1.060 227 F HN 0.013 nan 8.300 nan 0.000 0.576 228 A N 0.745 123.663 122.820 0.164 0.000 1.978 228 A HA -0.219 4.084 4.320 -0.029 0.000 0.220 228 A C 2.001 179.622 177.584 0.062 0.000 1.170 228 A CA 1.990 54.093 52.037 0.110 0.000 0.636 228 A CB -0.679 18.358 19.000 0.061 0.000 0.810 228 A HN 0.460 nan 8.150 nan 0.000 0.448 229 D N -1.229 119.156 120.400 -0.025 0.000 2.378 229 D HA -0.042 4.581 4.640 -0.029 0.000 0.227 229 D C 0.015 176.200 176.300 -0.191 0.000 1.012 229 D CA 0.079 53.999 54.000 -0.133 0.000 0.905 229 D CB -0.405 40.255 40.800 -0.233 0.000 0.895 229 D HN 0.425 nan 8.370 nan 0.000 0.532 230 F N 1.116 121.113 119.950 0.079 0.000 2.410 230 F HA 0.276 4.789 4.527 -0.024 0.000 0.348 230 F C 0.855 176.681 175.800 0.043 0.000 1.106 230 F CA -0.704 57.336 58.000 0.066 0.000 1.163 230 F CB 1.313 40.369 39.000 0.094 0.000 1.129 230 F HN -0.255 nan 8.300 nan 0.000 0.516 231 E N 2.934 123.271 120.200 0.228 0.000 2.145 231 E HA 0.351 4.684 4.350 -0.029 0.000 0.262 231 E C -1.313 175.347 176.600 0.099 0.000 0.883 231 E CA -0.634 55.839 56.400 0.121 0.000 0.748 231 E CB 1.387 31.133 29.700 0.077 0.000 1.140 231 E HN 0.356 nan 8.360 nan 0.000 0.417 232 V N 4.719 124.673 119.914 0.067 0.000 2.370 232 V HA 0.119 4.222 4.120 -0.029 0.000 0.257 232 V C 0.376 176.483 176.094 0.022 0.000 1.064 232 V CA -0.030 62.290 62.300 0.033 0.000 0.975 232 V CB 0.612 32.443 31.823 0.013 0.000 1.067 232 V HN 0.675 nan 8.190 nan 0.000 0.485 233 T N 3.897 118.463 114.554 0.019 0.000 2.928 233 T HA 0.344 4.677 4.350 -0.029 0.000 0.284 233 T C 0.433 175.133 174.700 0.000 0.000 1.008 233 T CA -0.141 61.966 62.100 0.011 0.000 1.057 233 T CB 1.315 70.192 68.868 0.014 0.000 1.018 233 T HN 0.662 nan 8.240 nan 0.000 0.493 234 T N 2.910 117.462 114.554 -0.003 0.000 2.909 234 T HA 0.540 4.873 4.350 -0.029 0.000 0.286 234 T C 0.129 174.823 174.700 -0.009 0.000 1.002 234 T CA -0.496 61.599 62.100 -0.008 0.000 1.074 234 T CB 0.527 69.389 68.868 -0.009 0.000 0.984 234 T HN 0.274 nan 8.240 nan 0.000 0.495 235 L N 1.380 122.594 121.223 -0.014 0.000 2.416 235 L HA 0.500 4.823 4.340 -0.029 0.000 0.263 235 L C 1.872 178.732 176.870 -0.016 0.000 1.065 235 L CA -0.796 54.034 54.840 -0.017 0.000 0.798 235 L CB 0.575 42.620 42.059 -0.024 0.000 1.267 235 L HN 0.798 nan 8.230 nan 0.000 0.467 236 A N 0.443 123.253 122.820 -0.017 0.000 1.986 236 A HA -0.236 4.066 4.320 -0.029 0.000 0.220 236 A C 1.298 178.872 177.584 -0.016 0.000 1.171 236 A CA 2.176 54.204 52.037 -0.015 0.000 0.640 236 A CB -0.843 18.148 19.000 -0.016 0.000 0.811 236 A HN 0.913 nan 8.150 nan 0.000 0.451 237 D N -3.380 117.009 120.400 -0.019 0.000 2.325 237 D HA 0.370 4.993 4.640 -0.029 0.000 0.225 237 D C 1.079 177.368 176.300 -0.017 0.000 1.096 237 D CA 0.875 54.864 54.000 -0.018 0.000 0.844 237 D CB -0.166 40.621 40.800 -0.021 0.000 0.925 237 D HN 0.658 nan 8.370 nan 0.000 0.513 238 G N 0.090 108.880 108.800 -0.016 0.000 2.268 238 G HA2 -0.306 3.636 3.960 -0.029 0.000 0.240 238 G HA3 -0.306 3.636 3.960 -0.029 0.000 0.240 238 G C 0.634 175.523 174.900 -0.018 0.000 1.010 238 G CA 0.420 45.511 45.100 -0.016 0.000 0.618 238 G HN 0.818 nan 8.290 nan 0.000 0.516 239 T N -0.489 114.052 114.554 -0.021 0.000 2.904 239 T HA 0.613 4.946 4.350 -0.029 0.000 0.290 239 T C -0.017 174.668 174.700 -0.026 0.000 1.018 239 T CA -0.005 62.080 62.100 -0.025 0.000 1.075 239 T CB 2.089 70.940 68.868 -0.028 0.000 0.986 239 T HN 0.403 nan 8.240 nan 0.000 0.523 240 E N 0.444 120.627 120.200 -0.029 0.000 2.231 240 E HA 0.552 4.885 4.350 -0.029 0.000 0.277 240 E C -0.243 176.336 176.600 -0.035 0.000 0.999 240 E CA -1.041 55.341 56.400 -0.029 0.000 0.827 240 E CB 1.822 31.503 29.700 -0.032 0.000 1.101 240 E HN 0.682 nan 8.360 nan 0.000 0.393 241 V N -1.704 118.194 119.914 -0.026 0.000 3.040 241 V HA 0.936 5.039 4.120 -0.029 0.000 0.312 241 V C -0.908 175.180 176.094 -0.010 0.000 1.115 241 V CA -0.999 61.286 62.300 -0.025 0.000 0.998 241 V CB 1.752 33.567 31.823 -0.012 0.000 1.042 241 V HN 0.716 nan 8.190 nan 0.000 0.433 242 A N 1.974 124.788 122.820 -0.009 0.000 2.374 242 A HA 1.002 5.305 4.320 -0.029 0.000 0.305 242 A C -0.163 177.505 177.584 0.141 0.000 1.053 242 A CA -0.019 52.044 52.037 0.044 0.000 0.726 242 A CB 1.693 20.668 19.000 -0.042 0.000 1.229 242 A HN 1.913 nan 8.150 nan 0.000 0.431 243 T N -1.275 113.427 114.554 0.247 0.000 2.894 243 T HA 0.784 5.117 4.350 -0.029 0.000 0.309 243 T C -0.227 174.591 174.700 0.196 0.000 1.208 243 T CA -0.238 62.010 62.100 0.245 0.000 1.016 243 T CB 1.512 70.452 68.868 0.119 0.000 1.192 243 T HN 1.390 nan 8.240 nan 0.000 0.491 244 S N 0.000 115.737 115.700 0.061 0.000 2.498 244 S HA 0.000 4.453 4.470 -0.029 0.000 0.327 244 S CA 0.000 58.111 58.200 -0.148 0.000 1.107 244 S CB 0.000 62.915 63.200 -0.475 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517