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_A 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 ATSPL 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 0.000 177.568 177.584 -0.027 0.000 1.274 2 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 2 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 3 E N 2.247 122.431 120.200 -0.027 0.000 2.174 3 E HA 0.485 4.830 4.350 -0.008 0.000 0.282 3 E C -0.626 175.958 176.600 -0.026 0.000 0.992 3 E CA 0.219 56.606 56.400 -0.022 0.000 0.803 3 E CB 1.166 30.855 29.700 -0.018 0.000 1.090 3 E HN 0.538 nan 8.360 nan 0.000 0.396 4 T N 0.123 114.663 114.554 -0.023 0.000 2.902 4 T HA 0.672 5.016 4.350 -0.008 0.000 0.283 4 T C -0.131 174.553 174.700 -0.027 0.000 1.009 4 T CA -0.968 61.117 62.100 -0.026 0.000 1.051 4 T CB 1.705 70.560 68.868 -0.021 0.000 0.999 4 T HN 0.352 nan 8.240 nan 0.000 0.474 5 A N 4.289 127.090 122.820 -0.032 0.000 2.260 5 A HA 0.718 5.033 4.320 -0.008 0.000 0.314 5 A C -2.372 175.189 177.584 -0.038 0.000 1.257 5 A CA -1.768 50.248 52.037 -0.036 0.000 0.871 5 A CB 0.212 19.187 19.000 -0.042 0.000 1.166 5 A HN 0.766 nan 8.150 nan 0.000 0.522 6 P HA 0.283 nan 4.420 nan 0.000 0.288 6 P C -0.452 176.814 177.300 -0.056 0.000 1.267 6 P CA -0.619 62.456 63.100 -0.043 0.000 0.815 6 P CB 1.118 32.796 31.700 -0.037 0.000 0.989 7 L N 3.679 124.866 121.223 -0.059 0.000 2.628 7 L HA 0.069 4.404 4.340 -0.008 0.000 0.274 7 L C 0.423 177.241 176.870 -0.085 0.000 1.209 7 L CA 1.013 55.808 54.840 -0.075 0.000 0.930 7 L CB -0.896 41.120 42.059 -0.072 0.000 1.183 7 L HN 0.444 nan 8.230 nan 0.000 0.492 8 R N 3.291 123.728 120.500 -0.106 0.000 2.628 8 R HA 0.741 5.076 4.340 -0.008 0.000 0.288 8 R C -1.819 174.397 176.300 -0.139 0.000 0.980 8 R CA -0.726 55.309 56.100 -0.108 0.000 0.891 8 R CB 1.841 32.085 30.300 -0.093 0.000 1.188 8 R HN 0.460 nan 8.270 nan 0.000 0.450 9 V N 4.080 123.912 119.914 -0.136 0.000 2.419 9 V HA 0.292 4.407 4.120 -0.008 0.000 0.287 9 V C -0.813 175.239 176.094 -0.070 0.000 1.017 9 V CA -0.687 61.506 62.300 -0.177 0.000 0.844 9 V CB 1.660 33.263 31.823 -0.367 0.000 1.011 9 V HN 0.744 nan 8.190 nan 0.000 0.429 10 Q N 3.784 123.637 119.800 0.087 0.000 2.348 10 Q HA 0.446 4.781 4.340 -0.008 0.000 0.265 10 Q C -0.622 175.604 176.000 0.376 0.000 0.998 10 Q CA -0.714 55.207 55.803 0.197 0.000 0.831 10 Q CB 1.912 30.770 28.738 0.201 0.000 1.251 10 Q HN 0.584 nan 8.270 nan 0.000 0.456 11 L N 6.450 127.901 121.223 0.381 0.000 2.597 11 L HA 0.019 4.354 4.340 -0.008 0.000 0.271 11 L C 0.404 177.367 176.870 0.155 0.000 1.157 11 L CA 1.141 56.161 54.840 0.301 0.000 0.928 11 L CB -0.108 42.082 42.059 0.219 0.000 1.216 11 L HN 0.870 nan 8.230 nan 0.000 0.481 12 I N 2.215 122.852 120.570 0.111 0.000 4.057 12 I HA 0.494 4.659 4.170 -0.008 0.000 0.334 12 I C 0.342 176.479 176.117 0.034 0.000 1.308 12 I CA -0.113 61.236 61.300 0.081 0.000 1.125 12 I CB 0.534 38.593 38.000 0.099 0.000 1.034 12 I HN 0.566 nan 8.210 nan 0.000 0.401 13 A N 1.929 124.749 122.820 -0.001 0.000 2.594 13 A HA 0.742 5.057 4.320 -0.008 0.000 0.296 13 A C -0.968 176.610 177.584 -0.010 0.000 1.061 13 A CA -0.615 51.423 52.037 0.001 0.000 0.689 13 A CB 1.564 20.569 19.000 0.008 0.000 1.280 13 A HN 0.383 nan 8.150 nan 0.000 0.406 14 K N -0.333 120.078 120.400 0.019 0.000 2.556 14 K HA 0.717 5.032 4.320 -0.008 0.000 0.289 14 K C -1.152 175.476 176.600 0.048 0.000 1.040 14 K CA -0.729 55.582 56.287 0.039 0.000 0.894 14 K CB 1.130 33.668 32.500 0.063 0.000 1.547 14 K HN 0.430 nan 8.250 nan 0.000 0.417 15 T N 1.118 115.708 114.554 0.060 0.000 2.794 15 T HA 0.135 4.480 4.350 -0.008 0.000 0.296 15 T C -1.058 173.702 174.700 0.100 0.000 0.949 15 T CA 0.037 62.176 62.100 0.065 0.000 1.101 15 T CB 0.645 69.540 68.868 0.044 0.000 0.905 15 T HN 0.477 nan 8.240 nan 0.000 0.516 16 D N 1.965 122.423 120.400 0.096 0.000 2.359 16 D HA 0.390 5.025 4.640 -0.008 0.000 0.230 16 D C -0.942 175.453 176.300 0.159 0.000 1.118 16 D CA -0.362 53.701 54.000 0.106 0.000 0.844 16 D CB 0.381 41.215 40.800 0.056 0.000 1.059 16 D HN 0.274 nan 8.370 nan 0.000 0.493 17 F N 4.077 124.034 119.950 0.013 0.000 2.399 17 F HA 0.537 5.058 4.527 -0.009 0.000 0.334 17 F C -1.031 174.754 175.800 -0.026 0.000 1.097 17 F CA -0.884 57.114 58.000 -0.004 0.000 1.076 17 F CB 0.736 39.755 39.000 0.031 0.000 1.162 17 F HN 0.259 nan 8.300 nan 0.000 0.495 18 L N 6.397 127.052 121.223 -0.946 0.000 2.490 18 L HA 0.458 4.793 4.340 -0.008 0.000 0.256 18 L C -0.199 176.042 176.870 -1.049 0.000 1.089 18 L CA -0.896 53.496 54.840 -0.746 0.000 0.916 18 L CB 1.071 42.906 42.059 -0.374 0.000 1.188 18 L HN 0.802 nan 8.230 nan 0.000 0.476 19 A N 3.892 126.051 122.820 -1.102 0.000 2.540 19 A HA 0.432 4.747 4.320 -0.008 0.000 0.239 19 A C -2.036 175.290 177.584 -0.429 0.000 1.061 19 A CA -0.535 51.072 52.037 -0.716 0.000 0.758 19 A CB -0.511 18.430 19.000 -0.099 0.000 0.991 19 A HN 0.400 nan 8.150 nan 0.000 0.502 20 P HA 0.182 nan 4.420 nan 0.000 0.276 20 P C -1.983 175.241 177.300 -0.127 0.000 1.230 20 P CA -1.305 61.664 63.100 -0.218 0.000 0.776 20 P CB 0.466 32.071 31.700 -0.158 0.000 0.888 21 P HA -0.143 nan 4.420 nan 0.000 0.215 21 P C 0.368 177.630 177.300 -0.064 0.000 1.157 21 P CA 1.466 64.519 63.100 -0.078 0.000 0.868 21 P CB 0.096 31.755 31.700 -0.069 0.000 0.788 22 D N 0.135 120.496 120.400 -0.065 0.000 2.676 22 D HA 0.161 4.795 4.640 -0.008 0.000 0.239 22 D C -0.269 175.969 176.300 -0.104 0.000 1.213 22 D CA 0.179 54.141 54.000 -0.064 0.000 0.835 22 D CB 0.067 40.839 40.800 -0.046 0.000 1.009 22 D HN 0.019 nan 8.370 nan 0.000 0.479 23 V N 2.656 122.488 119.914 -0.137 0.000 2.483 23 V HA 0.241 4.356 4.120 -0.008 0.000 0.297 23 V C -2.207 173.758 176.094 -0.215 0.000 1.027 23 V CA -1.493 60.622 62.300 -0.307 0.000 0.855 23 V CB 2.533 34.090 31.823 -0.443 0.000 0.995 23 V HN -0.014 nan 8.190 nan 0.000 0.424 24 P HA 0.242 nan 4.420 nan 0.000 0.247 24 P C -1.051 176.355 177.300 0.177 0.000 1.756 24 P CA 0.012 63.109 63.100 -0.005 0.000 1.117 24 P CB -0.021 31.693 31.700 0.024 0.000 1.869 25 W N 3.404 124.687 121.300 -0.028 0.000 3.479 25 W HA 0.490 5.146 4.660 -0.006 0.000 0.304 25 W C -1.449 175.124 176.519 0.089 0.000 1.243 25 W CA -0.090 57.318 57.345 0.105 0.000 1.202 25 W CB 1.512 31.120 29.460 0.245 0.000 1.346 25 W HN 0.255 nan 8.180 nan 0.000 0.539 26 T N 1.288 115.427 114.554 -0.693 0.000 2.838 26 T HA 0.868 5.213 4.350 -0.008 0.000 0.292 26 T C -0.972 173.021 174.700 -1.178 0.000 1.113 26 T CA -0.715 60.871 62.100 -0.856 0.000 1.008 26 T CB 1.987 70.638 68.868 -0.362 0.000 1.259 26 T HN 0.597 nan 8.240 nan 0.000 0.520 27 T N 0.115 114.193 114.554 -0.793 0.000 2.769 27 T HA 0.408 4.753 4.350 -0.008 0.000 0.306 27 T C -1.655 172.919 174.700 -0.211 0.000 1.400 27 T CA -0.619 61.209 62.100 -0.454 0.000 1.007 27 T CB 1.445 70.099 68.868 -0.357 0.000 1.392 27 T HN 0.841 nan 8.240 nan 0.000 0.500 28 D N 1.505 121.848 120.400 -0.095 0.000 3.057 28 D HA 0.538 5.173 4.640 -0.008 0.000 0.246 28 D C -0.071 176.227 176.300 -0.004 0.000 1.238 28 D CA -0.402 53.573 54.000 -0.041 0.000 0.949 28 D CB -0.102 40.689 40.800 -0.015 0.000 1.086 28 D HN 0.741 nan 8.370 nan 0.000 0.487 29 A N 1.071 123.889 122.820 -0.004 0.000 2.567 29 A HA 0.543 4.858 4.320 -0.008 0.000 0.291 29 A C -1.708 175.916 177.584 0.067 0.000 1.048 29 A CA -0.878 51.183 52.037 0.041 0.000 0.661 29 A CB 1.362 20.399 19.000 0.061 0.000 1.288 29 A HN 0.316 nan 8.150 nan 0.000 0.424 30 D N -0.811 119.648 120.400 0.098 0.000 2.989 30 D HA 0.761 5.396 4.640 -0.008 0.000 0.284 30 D C 0.856 177.249 176.300 0.154 0.000 1.212 30 D CA 0.354 54.453 54.000 0.166 0.000 1.055 30 D CB -0.253 40.643 40.800 0.159 0.000 1.351 30 D HN 2.070 nan 8.370 nan 0.000 0.611 31 G N -1.057 107.869 108.800 0.210 0.000 2.578 31 G HA2 -0.117 3.838 3.960 -0.008 0.000 0.284 31 G HA3 -0.117 3.838 3.960 -0.008 0.000 0.284 31 G C 1.123 176.099 174.900 0.127 0.000 1.283 31 G CA 1.354 46.565 45.100 0.185 0.000 0.944 31 G HN 1.256 nan 8.290 nan 0.000 0.558 32 G N 0.503 109.392 108.800 0.148 0.000 2.599 32 G HA2 -0.082 3.873 3.960 -0.008 0.000 0.219 32 G HA3 -0.082 3.873 3.960 -0.008 0.000 0.219 32 G C 0.161 175.166 174.900 0.175 0.000 1.193 32 G CA 2.368 47.556 45.100 0.147 0.000 0.778 32 G HN 0.721 nan 8.290 nan 0.000 0.589 33 P HA 0.083 nan 4.420 nan 0.000 0.221 33 P C 2.044 179.389 177.300 0.074 0.000 1.150 33 P CA 1.600 64.812 63.100 0.187 0.000 0.800 33 P CB -0.072 31.721 31.700 0.155 0.000 0.787 34 A N -0.391 122.417 122.820 -0.020 0.000 1.930 34 A HA -0.157 4.158 4.320 -0.008 0.000 0.217 34 A C 2.062 179.315 177.584 -0.551 0.000 1.175 34 A CA 1.263 53.212 52.037 -0.145 0.000 0.627 34 A CB -1.606 17.323 19.000 -0.120 0.000 0.815 34 A HN 0.151 nan 8.150 nan 0.000 0.443 35 L N 0.045 120.819 121.223 -0.748 0.000 2.017 35 L HA -0.101 4.234 4.340 -0.008 0.000 0.208 35 L C 2.348 179.099 176.870 -0.198 0.000 1.073 35 L CA 1.995 56.431 54.840 -0.674 0.000 0.745 35 L CB -0.653 41.269 42.059 -0.229 0.000 0.894 35 L HN 0.143 nan 8.230 nan 0.000 0.432 36 V N 0.016 119.901 119.914 -0.049 0.000 2.343 36 V HA -0.292 3.823 4.120 -0.008 0.000 0.247 36 V C 2.596 178.719 176.094 0.048 0.000 1.051 36 V CA 1.915 64.252 62.300 0.062 0.000 1.036 36 V CB -0.727 31.194 31.823 0.162 0.000 0.654 36 V HN 0.651 nan 8.190 nan 0.000 0.451 37 E N -0.080 120.145 120.200 0.042 0.000 2.051 37 E HA -0.284 4.061 4.350 -0.008 0.000 0.192 37 E C 2.131 178.576 176.600 -0.258 0.000 0.991 37 E CA 1.793 58.157 56.400 -0.059 0.000 0.799 37 E CB -0.300 29.411 29.700 0.017 0.000 0.748 37 E HN 0.527 nan 8.360 nan 0.000 0.449 38 F N 1.305 120.986 119.950 -0.449 0.000 2.069 38 F HA -0.196 4.326 4.527 -0.007 0.000 0.298 38 F C 2.201 177.823 175.800 -0.297 0.000 1.113 38 F CA 1.925 59.556 58.000 -0.615 0.000 1.214 38 F CB -0.726 37.974 39.000 -0.499 0.000 0.978 38 F HN 0.139 nan 8.300 nan 0.000 0.474 39 A N 0.390 123.142 122.820 -0.113 0.000 1.903 39 A HA -0.221 4.094 4.320 -0.008 0.000 0.219 39 A C 2.475 179.952 177.584 -0.178 0.000 1.191 39 A CA 2.201 54.112 52.037 -0.209 0.000 0.638 39 A CB -1.907 16.907 19.000 -0.310 0.000 0.823 39 A HN 0.567 nan 8.150 nan 0.000 0.451 40 G N -1.311 107.435 108.800 -0.090 0.000 2.403 40 G HA2 -0.163 3.792 3.960 -0.008 0.000 0.216 40 G HA3 -0.163 3.792 3.960 -0.008 0.000 0.216 40 G C 1.751 176.692 174.900 0.069 0.000 1.154 40 G CA 0.784 45.926 45.100 0.071 0.000 0.784 40 G HN 0.569 nan 8.290 nan 0.000 0.538 41 R N 0.405 120.758 120.500 -0.244 0.000 2.092 41 R HA 0.067 4.402 4.340 -0.008 0.000 0.231 41 R C 2.968 178.827 176.300 -0.736 0.000 1.119 41 R CA 0.961 56.745 56.100 -0.526 0.000 0.970 41 R CB -0.300 29.464 30.300 -0.893 0.000 0.864 41 R HN 0.332 nan 8.270 nan 0.000 0.440 42 A N 0.579 122.998 122.820 -0.668 0.000 2.024 42 A HA -0.181 4.134 4.320 -0.008 0.000 0.220 42 A C 2.286 179.709 177.584 -0.269 0.000 1.164 42 A CA 1.342 53.100 52.037 -0.465 0.000 0.643 42 A CB -0.704 18.081 19.000 -0.358 0.000 0.806 42 A HN 0.447 nan 8.150 nan 0.000 0.451 43 C N -2.514 116.677 119.300 -0.181 0.000 2.440 43 C HA -0.067 4.388 4.460 -0.008 0.000 0.278 43 C C 1.956 176.730 174.990 -0.362 0.000 1.295 43 C CA 0.799 59.688 59.018 -0.216 0.000 1.738 43 C CB -1.485 26.154 27.740 -0.169 0.000 1.987 43 C HN 0.733 nan 8.230 nan 0.000 0.492 44 Y N -0.513 119.643 120.300 -0.240 0.000 2.467 44 Y HA 0.177 4.723 4.550 -0.005 0.000 0.250 44 Y C 1.056 176.758 175.900 -0.330 0.000 1.155 44 Y CA -0.171 57.791 58.100 -0.229 0.000 1.249 44 Y CB -0.567 37.779 38.460 -0.191 0.000 1.146 44 Y HN 0.193 nan 8.280 nan 0.000 0.524 45 Q N 0.982 120.571 119.800 -0.350 0.000 2.395 45 Q HA -0.200 4.135 4.340 -0.008 0.000 0.326 45 Q C -0.214 175.341 176.000 -0.742 0.000 1.302 45 Q CA 1.207 56.688 55.803 -0.536 0.000 0.949 45 Q CB -1.912 26.756 28.738 -0.115 0.000 1.204 45 Q HN 0.503 nan 8.270 nan 0.000 0.444 46 S N -2.113 113.032 115.700 -0.925 0.000 2.577 46 S HA 0.509 4.974 4.470 -0.008 0.000 0.294 46 S C 0.128 174.345 174.600 -0.638 0.000 1.161 46 S CA -0.910 56.944 58.200 -0.577 0.000 1.143 46 S CB 0.160 63.195 63.200 -0.275 0.000 0.991 46 S HN 0.405 nan 8.310 nan 0.000 0.475 47 W N 2.407 123.722 121.300 0.025 0.000 3.220 47 W HA 0.271 4.927 4.660 -0.008 0.000 0.328 47 W C 1.158 177.789 176.519 0.185 0.000 1.205 47 W CA -0.402 57.003 57.345 0.099 0.000 1.773 47 W CB 0.113 29.654 29.460 0.136 0.000 1.086 47 W HN 0.737 nan 8.180 nan 0.000 0.622 48 S N 0.871 116.715 115.700 0.239 0.000 2.745 48 S HA 0.566 5.031 4.470 -0.008 0.000 0.292 48 S C 0.066 174.746 174.600 0.133 0.000 1.133 48 S CA -0.821 57.488 58.200 0.182 0.000 0.998 48 S CB 1.524 64.797 63.200 0.121 0.000 1.087 48 S HN 0.141 nan 8.310 nan 0.000 0.551 49 K N 1.184 121.644 120.400 0.101 0.000 3.146 49 K HA 0.279 4.594 4.320 -0.008 0.000 0.168 49 K C -2.073 174.554 176.600 0.046 0.000 1.075 49 K CA -1.232 55.103 56.287 0.080 0.000 0.843 49 K CB 1.081 33.632 32.500 0.084 0.000 1.002 49 K HN 0.532 nan 8.250 nan 0.000 0.597 50 P HA -0.100 nan 4.420 nan 0.000 0.229 50 P C -0.265 177.035 177.300 0.000 0.000 1.160 50 P CA 0.675 63.782 63.100 0.012 0.000 0.777 50 P CB 0.264 31.964 31.700 0.001 0.000 0.814 51 N N 0.496 119.194 118.700 -0.003 0.000 2.479 51 N HA 0.199 4.934 4.740 -0.008 0.000 0.261 51 N C -2.107 173.400 175.510 -0.004 0.000 0.979 51 N CA -2.229 50.810 53.050 -0.019 0.000 0.930 51 N CB 1.813 40.267 38.487 -0.055 0.000 1.172 51 N HN -0.215 nan 8.380 nan 0.000 0.499 52 P HA -0.035 nan 4.420 nan 0.000 0.225 52 P C 0.960 178.265 177.300 0.008 0.000 1.148 52 P CA 0.884 63.988 63.100 0.007 0.000 0.779 52 P CB 0.627 32.329 31.700 0.004 0.000 0.780 53 K N -0.222 120.173 120.400 -0.009 0.000 2.026 53 K HA -0.074 4.241 4.320 -0.008 0.000 0.208 53 K C 1.598 178.202 176.600 0.006 0.000 1.048 53 K CA 1.926 58.206 56.287 -0.012 0.000 0.929 53 K CB -0.988 31.486 32.500 -0.043 0.000 0.713 53 K HN 0.220 nan 8.250 nan 0.000 0.439 54 T N -3.237 111.320 114.554 0.004 0.000 3.176 54 T HA 0.406 4.751 4.350 -0.008 0.000 0.263 54 T C 1.187 175.978 174.700 0.152 0.000 1.021 54 T CA 0.118 62.262 62.100 0.073 0.000 0.905 54 T CB 0.780 69.643 68.868 -0.009 0.000 1.057 54 T HN 0.066 nan 8.240 nan 0.000 0.558 55 A N 1.760 124.635 122.820 0.092 0.000 2.208 55 A HA 0.319 4.634 4.320 -0.008 0.000 0.209 55 A C 1.481 179.113 177.584 0.080 0.000 1.161 55 A CA 0.614 52.702 52.037 0.085 0.000 0.782 55 A CB -0.525 18.504 19.000 0.048 0.000 0.816 55 A HN 0.689 nan 8.150 nan 0.000 0.477 56 T N -4.490 110.119 114.554 0.092 0.000 2.918 56 T HA 0.278 4.622 4.350 -0.008 0.000 0.286 56 T C 0.855 175.635 174.700 0.133 0.000 1.026 56 T CA -0.281 61.868 62.100 0.082 0.000 1.031 56 T CB 1.224 70.129 68.868 0.062 0.000 1.046 56 T HN 0.216 nan 8.240 nan 0.000 0.479 57 N N 1.008 119.776 118.700 0.113 0.000 2.037 57 N HA -0.267 4.468 4.740 -0.008 0.000 0.196 57 N C 2.064 177.673 175.510 0.165 0.000 1.034 57 N CA 1.886 55.024 53.050 0.147 0.000 0.861 57 N CB -0.478 38.073 38.487 0.107 0.000 1.039 57 N HN 0.817 nan 8.380 nan 0.000 0.427 58 A N 0.358 123.248 122.820 0.116 0.000 1.883 58 A HA -0.051 4.264 4.320 -0.008 0.000 0.217 58 A C 2.367 180.015 177.584 0.107 0.000 1.186 58 A CA 2.096 54.192 52.037 0.099 0.000 0.624 58 A CB -1.338 17.705 19.000 0.071 0.000 0.822 58 A HN 0.516 nan 8.150 nan 0.000 0.444 59 G N -2.110 106.756 108.800 0.110 0.000 2.402 59 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.216 59 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.216 59 G C 1.558 176.533 174.900 0.125 0.000 1.162 59 G CA 1.170 46.327 45.100 0.095 0.000 0.777 59 G HN 0.538 nan 8.290 nan 0.000 0.539 60 Y N 1.033 121.371 120.300 0.062 0.000 2.097 60 Y HA -0.118 4.427 4.550 -0.009 0.000 0.282 60 Y C 2.706 178.661 175.900 0.092 0.000 1.152 60 Y CA 1.591 59.740 58.100 0.081 0.000 1.136 60 Y CB -0.179 38.337 38.460 0.092 0.000 0.975 60 Y HN 0.100 nan 8.280 nan 0.000 0.498 61 L N -0.670 120.710 121.223 0.261 0.000 2.046 61 L HA -0.251 4.084 4.340 -0.008 0.000 0.208 61 L C 2.714 179.613 176.870 0.049 0.000 1.077 61 L CA 1.084 56.012 54.840 0.147 0.000 0.747 61 L CB -0.593 41.544 42.059 0.129 0.000 0.896 61 L HN 0.131 nan 8.230 nan 0.000 0.432 62 R N -0.427 120.105 120.500 0.054 0.000 2.133 62 R HA -0.260 4.074 4.340 -0.008 0.000 0.245 62 R C 2.290 178.586 176.300 -0.007 0.000 1.137 62 R CA 2.060 58.175 56.100 0.025 0.000 0.947 62 R CB -0.979 29.345 30.300 0.040 0.000 0.865 62 R HN 0.553 nan 8.270 nan 0.000 0.437 63 H N 0.007 119.005 119.070 -0.120 0.000 2.326 63 H HA -0.023 4.528 4.556 -0.009 0.000 0.301 63 H C 2.315 177.522 175.328 -0.202 0.000 1.081 63 H CA 1.596 57.538 56.048 -0.178 0.000 1.334 63 H CB -0.160 29.444 29.762 -0.263 0.000 1.385 63 H HN 0.131 nan 8.280 nan 0.000 0.504 64 I N 0.848 121.202 120.570 -0.359 0.000 2.185 64 I HA -0.343 3.822 4.170 -0.008 0.000 0.246 64 I C 2.596 178.547 176.117 -0.277 0.000 1.088 64 I CA 1.392 62.503 61.300 -0.314 0.000 1.347 64 I CB -0.183 37.722 38.000 -0.158 0.000 1.041 64 I HN 0.315 nan 8.210 nan 0.000 0.415 65 I N -0.163 120.309 120.570 -0.165 0.000 2.252 65 I HA -0.292 3.873 4.170 -0.008 0.000 0.245 65 I C 2.196 178.225 176.117 -0.145 0.000 1.102 65 I CA 1.210 62.461 61.300 -0.081 0.000 1.385 65 I CB -0.470 37.540 38.000 0.018 0.000 1.064 65 I HN 0.246 nan 8.210 nan 0.000 0.414 66 D N 0.602 120.898 120.400 -0.173 0.000 2.104 66 D HA -0.149 4.486 4.640 -0.008 0.000 0.194 66 D C 2.143 178.308 176.300 -0.225 0.000 0.994 66 D CA 1.892 55.796 54.000 -0.160 0.000 0.830 66 D CB 0.087 40.810 40.800 -0.127 0.000 0.959 66 D HN 0.312 nan 8.370 nan 0.000 0.452 67 V N -3.073 116.620 119.914 -0.370 0.000 3.306 67 V HA 0.312 4.426 4.120 -0.008 0.000 0.264 67 V C 1.424 177.305 176.094 -0.357 0.000 1.149 67 V CA 0.861 62.960 62.300 -0.336 0.000 1.143 67 V CB -0.144 31.434 31.823 -0.409 0.000 0.767 67 V HN 0.248 nan 8.190 nan 0.000 0.476 68 G N 0.512 108.992 108.800 -0.534 0.000 2.149 68 G HA2 -0.325 3.630 3.960 -0.008 0.000 0.235 68 G HA3 -0.325 3.630 3.960 -0.008 0.000 0.235 68 G C 0.144 174.460 174.900 -0.974 0.000 1.018 68 G CA 0.480 44.943 45.100 -1.061 0.000 0.728 68 G HN 0.918 nan 8.290 nan 0.000 0.508 69 H N -0.309 118.353 119.070 -0.680 0.000 2.998 69 H HA 0.402 4.954 4.556 -0.007 0.000 0.241 69 H C 1.360 176.515 175.328 -0.289 0.000 1.852 69 H CA -0.773 55.050 56.048 -0.375 0.000 1.419 69 H CB -0.393 29.251 29.762 -0.198 0.000 1.793 69 H HN 0.387 nan 8.280 nan 0.000 0.553 70 F N 0.589 120.607 119.950 0.113 0.000 2.407 70 F HA -0.176 4.346 4.527 -0.008 0.000 0.299 70 F C 2.740 178.542 175.800 0.002 0.000 1.097 70 F CA 0.411 58.429 58.000 0.030 0.000 1.422 70 F CB 0.065 39.076 39.000 0.019 0.000 1.067 70 F HN 0.436 nan 8.300 nan 0.000 0.539 71 S N 0.605 116.423 115.700 0.197 0.000 2.387 71 S HA -0.170 4.295 4.470 -0.008 0.000 0.230 71 S C 2.026 176.616 174.600 -0.017 0.000 1.035 71 S CA 1.683 59.934 58.200 0.085 0.000 1.014 71 S CB -0.581 62.711 63.200 0.153 0.000 0.836 71 S HN 0.155 nan 8.310 nan 0.000 0.466 72 V N 1.924 121.781 119.914 -0.096 0.000 2.626 72 V HA -0.042 4.072 4.120 -0.008 0.000 0.252 72 V C 2.267 178.427 176.094 0.110 0.000 1.067 72 V CA 1.358 63.645 62.300 -0.022 0.000 1.081 72 V CB -0.859 30.799 31.823 -0.275 0.000 0.686 72 V HN 0.493 nan 8.190 nan 0.000 0.468 73 L N -0.029 121.245 121.223 0.085 0.000 2.456 73 L HA -0.124 4.211 4.340 -0.008 0.000 0.224 73 L C 2.344 179.253 176.870 0.066 0.000 1.148 73 L CA 1.168 56.103 54.840 0.158 0.000 0.825 73 L CB -0.621 41.559 42.059 0.202 0.000 0.937 73 L HN 0.414 nan 8.230 nan 0.000 0.450 74 E N -1.079 119.073 120.200 -0.080 0.000 2.285 74 E HA -0.126 4.219 4.350 -0.008 0.000 0.194 74 E C 1.793 178.248 176.600 -0.241 0.000 0.997 74 E CA 0.318 56.599 56.400 -0.199 0.000 0.845 74 E CB 0.027 29.555 29.700 -0.288 0.000 0.782 74 E HN 0.577 nan 8.360 nan 0.000 0.491 75 H N 0.229 119.260 119.070 -0.065 0.000 2.491 75 H HA 0.103 4.654 4.556 -0.009 0.000 0.290 75 H C 0.597 175.851 175.328 -0.123 0.000 1.050 75 H CA 0.892 56.904 56.048 -0.061 0.000 1.309 75 H CB 0.151 29.906 29.762 -0.012 0.000 1.392 75 H HN 0.051 nan 8.280 nan 0.000 0.554 76 A N 0.690 123.401 122.820 -0.180 0.000 2.330 76 A HA 0.535 4.849 4.320 -0.008 0.000 0.327 76 A C -0.162 177.107 177.584 -0.525 0.000 1.155 76 A CA -0.405 51.381 52.037 -0.417 0.000 0.803 76 A CB 1.457 20.041 19.000 -0.693 0.000 1.208 76 A HN 0.116 nan 8.150 nan 0.000 0.477 77 S N -0.073 115.471 115.700 -0.259 0.000 2.566 77 S HA 0.731 5.196 4.470 -0.008 0.000 0.298 77 S C -0.863 173.776 174.600 0.065 0.000 1.083 77 S CA -0.474 57.697 58.200 -0.048 0.000 0.978 77 S CB 1.810 65.002 63.200 -0.012 0.000 1.073 77 S HN 0.689 nan 8.310 nan 0.000 0.491 78 V N 1.976 122.030 119.914 0.232 0.000 2.709 78 V HA 0.570 4.685 4.120 -0.008 0.000 0.308 78 V C -0.639 175.482 176.094 0.044 0.000 1.062 78 V CA -0.605 61.731 62.300 0.059 0.000 0.901 78 V CB 2.300 34.044 31.823 -0.131 0.000 1.003 78 V HN 0.876 nan 8.190 nan 0.000 0.425 79 S N 4.247 119.875 115.700 -0.120 0.000 2.454 79 S HA 0.754 5.219 4.470 -0.008 0.000 0.306 79 S C -0.831 173.629 174.600 -0.235 0.000 1.100 79 S CA -0.335 57.825 58.200 -0.067 0.000 1.087 79 S CB 0.902 64.118 63.200 0.027 0.000 1.019 79 S HN 0.451 nan 8.310 nan 0.000 0.480 80 F N 1.677 121.764 119.950 0.229 0.000 2.470 80 F HA 0.432 4.954 4.527 -0.008 0.000 0.329 80 F C -0.305 175.637 175.800 0.236 0.000 1.072 80 F CA -1.051 57.053 58.000 0.173 0.000 0.989 80 F CB 0.988 40.060 39.000 0.121 0.000 1.193 80 F HN 0.502 nan 8.300 nan 0.000 0.481 81 Y N 4.051 124.522 120.300 0.286 0.000 2.417 81 Y HA 0.528 5.073 4.550 -0.009 0.000 0.336 81 Y C -0.733 175.250 175.900 0.138 0.000 0.961 81 Y CA -1.736 56.468 58.100 0.174 0.000 1.215 81 Y CB 0.176 38.708 38.460 0.120 0.000 1.120 81 Y HN 0.355 nan 8.280 nan 0.000 0.499 82 I N 7.036 127.586 120.570 -0.034 0.000 2.297 82 I HA 0.241 4.405 4.170 -0.008 0.000 0.291 82 I C 0.293 176.207 176.117 -0.338 0.000 1.033 82 I CA -0.426 60.782 61.300 -0.153 0.000 1.253 82 I CB 0.935 38.921 38.000 -0.023 0.000 1.396 82 I HN 0.595 nan 8.210 nan 0.000 0.476 83 T N 1.207 115.518 114.554 -0.404 0.000 2.952 83 T HA 0.649 4.994 4.350 -0.008 0.000 0.286 83 T C 0.726 175.325 174.700 -0.168 0.000 1.024 83 T CA -0.155 61.759 62.100 -0.310 0.000 1.029 83 T CB 1.823 70.488 68.868 -0.339 0.000 1.094 83 T HN 0.974 nan 8.240 nan 0.000 0.515 84 G N 0.701 109.432 108.800 -0.114 0.000 2.256 84 G HA2 -0.157 3.798 3.960 -0.008 0.000 0.272 84 G HA3 -0.157 3.798 3.960 -0.008 0.000 0.272 84 G C -0.288 174.572 174.900 -0.066 0.000 1.076 84 G CA 0.217 45.269 45.100 -0.080 0.000 0.882 84 G HN 1.230 nan 8.290 nan 0.000 0.497 85 I N 0.381 120.917 120.570 -0.058 0.000 2.608 85 I HA 0.714 4.879 4.170 -0.008 0.000 0.295 85 I C 0.607 176.705 176.117 -0.031 0.000 1.049 85 I CA -0.467 60.809 61.300 -0.039 0.000 1.063 85 I CB 1.846 39.826 38.000 -0.033 0.000 1.248 85 I HN 0.406 nan 8.210 nan 0.000 0.424 86 S N 6.593 122.279 115.700 -0.023 0.000 2.603 86 S HA 0.370 4.835 4.470 -0.008 0.000 0.268 86 S C 1.168 175.760 174.600 -0.014 0.000 1.317 86 S CA -0.560 57.627 58.200 -0.022 0.000 1.012 86 S CB 1.578 64.765 63.200 -0.021 0.000 0.926 86 S HN 0.779 nan 8.310 nan 0.000 0.539 87 R N 1.243 121.734 120.500 -0.016 0.000 2.094 87 R HA -0.124 4.211 4.340 -0.008 0.000 0.239 87 R C 2.761 179.071 176.300 0.016 0.000 1.137 87 R CA 2.052 58.150 56.100 -0.004 0.000 0.943 87 R CB -1.403 28.889 30.300 -0.014 0.000 0.850 87 R HN 0.962 nan 8.270 nan 0.000 0.433 88 S N -0.021 115.674 115.700 -0.007 0.000 2.383 88 S HA -0.202 4.263 4.470 -0.008 0.000 0.229 88 S C 2.445 177.069 174.600 0.039 0.000 1.030 88 S CA 1.402 59.597 58.200 -0.009 0.000 1.002 88 S CB -0.952 62.224 63.200 -0.040 0.000 0.829 88 S HN 0.480 nan 8.310 nan 0.000 0.467 89 C N 2.791 122.106 119.300 0.025 0.000 2.473 89 C HA -0.066 4.389 4.460 -0.008 0.000 0.279 89 C C 3.369 178.382 174.990 0.037 0.000 1.250 89 C CA 1.812 60.851 59.018 0.034 0.000 1.713 89 C CB -1.704 26.048 27.740 0.021 0.000 2.066 89 C HN 0.822 nan 8.230 nan 0.000 0.474 90 T N -2.486 112.074 114.554 0.011 0.000 2.778 90 T HA -0.318 4.027 4.350 -0.008 0.000 0.269 90 T C 1.618 176.282 174.700 -0.059 0.000 1.050 90 T CA 2.284 64.360 62.100 -0.041 0.000 1.137 90 T CB -1.099 67.731 68.868 -0.063 0.000 0.860 90 T HN 0.829 nan 8.240 nan 0.000 0.468 91 H N 1.039 120.058 119.070 -0.085 0.000 2.521 91 H HA 0.066 4.617 4.556 -0.008 0.000 0.286 91 H C 2.173 177.453 175.328 -0.081 0.000 1.034 91 H CA 1.520 57.516 56.048 -0.087 0.000 1.278 91 H CB 0.053 29.778 29.762 -0.061 0.000 1.386 91 H HN 0.618 nan 8.280 nan 0.000 0.567 92 E N -0.566 119.673 120.200 0.065 0.000 2.127 92 E HA -0.069 4.275 4.350 -0.008 0.000 0.191 92 E C 1.931 178.518 176.600 -0.023 0.000 0.964 92 E CA 0.426 56.841 56.400 0.026 0.000 0.832 92 E CB 0.044 29.788 29.700 0.072 0.000 0.790 92 E HN 0.252 nan 8.360 nan 0.000 0.465 93 L N 2.334 123.566 121.223 0.014 0.000 1.997 93 L HA -0.194 4.141 4.340 -0.008 0.000 0.216 93 L C 2.230 179.046 176.870 -0.091 0.000 1.074 93 L CA 1.775 56.635 54.840 0.034 0.000 0.763 93 L CB -0.613 41.414 42.059 -0.053 0.000 0.890 93 L HN 0.247 nan 8.230 nan 0.000 0.434 94 I N -3.430 116.940 120.570 -0.332 0.000 3.241 94 I HA -0.101 4.064 4.170 -0.008 0.000 0.280 94 I C 1.834 177.839 176.117 -0.186 0.000 1.320 94 I CA 0.605 61.600 61.300 -0.508 0.000 1.413 94 I CB -0.544 37.015 38.000 -0.735 0.000 1.060 94 I HN 0.143 nan 8.210 nan 0.000 0.500 95 R N 0.633 121.017 120.500 -0.194 0.000 2.235 95 R HA 0.055 4.390 4.340 -0.008 0.000 0.213 95 R C 0.193 176.417 176.300 -0.128 0.000 1.059 95 R CA 0.406 56.399 56.100 -0.179 0.000 0.997 95 R CB -0.772 29.390 30.300 -0.231 0.000 0.884 95 R HN 0.527 nan 8.270 nan 0.000 0.462 96 H N 1.313 120.500 119.070 0.196 0.000 3.015 96 H HA 0.144 4.695 4.556 -0.009 0.000 0.268 96 H C 0.931 176.438 175.328 0.297 0.000 1.113 96 H CA 0.166 56.400 56.048 0.310 0.000 1.479 96 H CB 0.555 30.594 29.762 0.462 0.000 1.493 96 H HN -0.049 nan 8.280 nan 0.000 0.486 97 R N 1.374 121.992 120.500 0.197 0.000 2.297 97 R HA 0.016 4.351 4.340 -0.008 0.000 0.197 97 R C 0.346 176.534 176.300 -0.186 0.000 0.943 97 R CA 0.282 56.376 56.100 -0.010 0.000 1.038 97 R CB 0.449 30.660 30.300 -0.149 0.000 0.957 97 R HN 0.540 nan 8.270 nan 0.000 0.484 98 H N -0.662 118.392 119.070 -0.026 0.000 2.524 98 H HA 0.186 4.737 4.556 -0.009 0.000 0.299 98 H C -0.639 174.369 175.328 -0.534 0.000 1.074 98 H CA 0.006 55.907 56.048 -0.245 0.000 1.115 98 H CB -0.087 29.506 29.762 -0.281 0.000 1.522 98 H HN -0.012 nan 8.280 nan 0.000 0.543 99 F N -0.110 119.692 119.950 -0.247 0.000 2.541 99 F HA 0.383 4.905 4.527 -0.007 0.000 0.331 99 F C 0.634 176.025 175.800 -0.680 0.000 1.057 99 F CA -0.736 56.929 58.000 -0.558 0.000 0.975 99 F CB 1.684 40.209 39.000 -0.792 0.000 1.246 99 F HN -0.247 nan 8.300 nan 0.000 0.484 100 S N 0.471 115.900 115.700 -0.452 0.000 2.501 100 S HA 0.654 5.119 4.470 -0.008 0.000 0.301 100 S C -1.610 172.716 174.600 -0.457 0.000 1.096 100 S CA -0.623 57.349 58.200 -0.379 0.000 1.063 100 S CB 1.011 64.123 63.200 -0.145 0.000 1.042 100 S HN 0.413 nan 8.310 nan 0.000 0.494 101 Y N 0.140 120.471 120.300 0.053 0.000 2.477 101 Y HA 0.560 5.105 4.550 -0.008 0.000 0.347 101 Y C 0.091 176.021 175.900 0.051 0.000 0.981 101 Y CA -0.872 57.256 58.100 0.047 0.000 1.033 101 Y CB 2.193 40.667 38.460 0.023 0.000 1.245 101 Y HN 0.496 nan 8.280 nan 0.000 0.455 102 S N 2.480 118.322 115.700 0.238 0.000 2.779 102 S HA 0.283 4.748 4.470 -0.008 0.000 0.293 102 S C -1.288 173.413 174.600 0.168 0.000 1.150 102 S CA -0.769 57.532 58.200 0.167 0.000 1.057 102 S CB 1.229 64.501 63.200 0.121 0.000 1.021 102 S HN 0.615 nan 8.310 nan 0.000 0.485 103 Q N 3.114 122.996 119.800 0.137 0.000 2.333 103 Q HA 0.474 4.809 4.340 -0.008 0.000 0.267 103 Q C -0.674 175.394 176.000 0.115 0.000 1.012 103 Q CA -0.819 55.051 55.803 0.113 0.000 0.824 103 Q CB 1.326 30.096 28.738 0.054 0.000 1.290 103 Q HN 0.750 nan 8.270 nan 0.000 0.449 104 L N 3.170 124.467 121.223 0.123 0.000 2.776 104 L HA -0.064 4.270 4.340 -0.008 0.000 0.283 104 L C -0.375 176.547 176.870 0.086 0.000 1.194 104 L CA 0.580 55.489 54.840 0.116 0.000 0.947 104 L CB 0.441 42.560 42.059 0.099 0.000 1.255 104 L HN 0.582 nan 8.230 nan 0.000 0.481 105 S N 3.710 119.476 115.700 0.110 0.000 2.499 105 S HA 0.201 4.666 4.470 -0.008 0.000 0.279 105 S C 0.694 175.296 174.600 0.004 0.000 1.219 105 S CA -0.568 57.646 58.200 0.023 0.000 1.062 105 S CB 1.596 64.752 63.200 -0.072 0.000 0.978 105 S HN 0.825 nan 8.310 nan 0.000 0.489 106 Q N 2.858 122.642 119.800 -0.026 0.000 2.488 106 Q HA 0.052 4.387 4.340 -0.008 0.000 0.211 106 Q C 1.717 177.708 176.000 -0.015 0.000 0.967 106 Q CA 0.742 56.547 55.803 0.002 0.000 0.926 106 Q CB 0.127 28.869 28.738 0.008 0.000 0.992 106 Q HN 0.640 nan 8.270 nan 0.000 0.506 107 R N -1.014 119.389 120.500 -0.162 0.000 2.161 107 R HA -0.045 4.290 4.340 -0.008 0.000 0.213 107 R C 0.739 176.935 176.300 -0.174 0.000 1.055 107 R CA 0.936 56.889 56.100 -0.246 0.000 0.996 107 R CB 0.304 30.297 30.300 -0.512 0.000 0.901 107 R HN 0.295 nan 8.270 nan 0.000 0.456 108 Y N -1.105 119.232 120.300 0.062 0.000 2.483 108 Y HA 0.249 4.794 4.550 -0.009 0.000 0.258 108 Y C 0.484 176.421 175.900 0.063 0.000 1.083 108 Y CA -0.587 57.546 58.100 0.056 0.000 1.283 108 Y CB 0.701 39.188 38.460 0.044 0.000 1.178 108 Y HN -0.301 nan 8.280 nan 0.000 0.515 109 V N 4.645 124.680 119.914 0.202 0.000 2.398 109 V HA 0.328 4.442 4.120 -0.008 0.000 0.286 109 V C -2.192 173.983 176.094 0.135 0.000 1.026 109 V CA -2.413 59.977 62.300 0.150 0.000 0.868 109 V CB 1.380 33.276 31.823 0.121 0.000 0.982 109 V HN -0.060 nan 8.190 nan 0.000 0.443 110 P HA 0.096 nan 4.420 nan 0.000 0.265 110 P C -0.185 177.166 177.300 0.086 0.000 1.193 110 P CA 0.160 63.360 63.100 0.167 0.000 0.765 110 P CB 0.894 32.674 31.700 0.132 0.000 0.823 111 E N 2.169 122.378 120.200 0.015 0.000 2.569 111 E HA 0.010 4.355 4.350 -0.008 0.000 0.205 111 E C 1.379 177.758 176.600 -0.369 0.000 1.006 111 E CA -0.347 55.874 56.400 -0.298 0.000 0.985 111 E CB 0.347 29.720 29.700 -0.546 0.000 1.060 111 E HN 0.564 nan 8.360 nan 0.000 0.460 112 K N 1.166 121.536 120.400 -0.049 0.000 2.063 112 K HA -0.140 4.175 4.320 -0.008 0.000 0.208 112 K C 0.255 176.842 176.600 -0.021 0.000 1.048 112 K CA 1.280 57.602 56.287 0.057 0.000 0.928 112 K CB 0.254 32.836 32.500 0.136 0.000 0.713 112 K HN -0.078 nan 8.250 nan 0.000 0.442 113 D N 1.463 121.847 120.400 -0.028 0.000 2.643 113 D HA 0.036 4.670 4.640 -0.008 0.000 0.244 113 D C -0.507 175.764 176.300 -0.048 0.000 1.257 113 D CA 0.000 53.984 54.000 -0.027 0.000 0.831 113 D CB 0.745 41.543 40.800 -0.003 0.000 1.043 113 D HN 0.225 nan 8.370 nan 0.000 0.488 114 S N 0.321 115.968 115.700 -0.090 0.000 2.549 114 S HA 0.222 4.687 4.470 -0.008 0.000 0.283 114 S C 0.686 175.244 174.600 -0.071 0.000 1.320 114 S CA -0.564 57.583 58.200 -0.090 0.000 1.058 114 S CB 1.583 64.698 63.200 -0.141 0.000 0.882 114 S HN 0.073 nan 8.310 nan 0.000 0.498 115 R N 0.887 121.355 120.500 -0.053 0.000 2.615 115 R HA 0.533 4.868 4.340 -0.008 0.000 0.270 115 R C 0.128 176.397 176.300 -0.051 0.000 1.081 115 R CA -0.692 55.381 56.100 -0.045 0.000 1.154 115 R CB 0.561 30.840 30.300 -0.035 0.000 1.063 115 R HN 0.700 nan 8.270 nan 0.000 0.519 116 V N -1.701 118.186 119.914 -0.046 0.000 2.919 116 V HA 0.576 4.691 4.120 -0.008 0.000 0.316 116 V C -0.225 175.846 176.094 -0.039 0.000 1.077 116 V CA -0.980 61.292 62.300 -0.046 0.000 0.977 116 V CB 2.069 33.864 31.823 -0.047 0.000 1.039 116 V HN 0.374 nan 8.190 nan 0.000 0.441 117 V N 3.400 123.291 119.914 -0.037 0.000 2.370 117 V HA 0.389 4.504 4.120 -0.008 0.000 0.283 117 V C 0.175 176.251 176.094 -0.029 0.000 1.023 117 V CA -0.513 61.767 62.300 -0.033 0.000 0.857 117 V CB 1.398 33.201 31.823 -0.033 0.000 0.985 117 V HN 0.781 nan 8.190 nan 0.000 0.443 118 V N 7.880 127.778 119.914 -0.026 0.000 2.555 118 V HA 0.223 4.338 4.120 -0.008 0.000 0.286 118 V C -1.967 174.115 176.094 -0.021 0.000 1.044 118 V CA -1.484 60.803 62.300 -0.022 0.000 1.026 118 V CB 1.000 32.812 31.823 -0.018 0.000 0.981 118 V HN 0.750 nan 8.190 nan 0.000 0.480 119 P HA 0.136 nan 4.420 nan 0.000 0.268 119 P C -1.907 175.383 177.300 -0.017 0.000 1.205 119 P CA -1.187 61.902 63.100 -0.017 0.000 0.771 119 P CB 0.168 31.859 31.700 -0.016 0.000 0.858 120 P HA -0.096 nan 4.420 nan 0.000 0.221 120 P C 1.314 178.604 177.300 -0.016 0.000 1.150 120 P CA 1.371 64.460 63.100 -0.018 0.000 0.800 120 P CB -0.309 31.379 31.700 -0.021 0.000 0.787 121 G N 0.234 109.026 108.800 -0.014 0.000 2.708 121 G HA2 -0.023 3.931 3.960 -0.008 0.000 0.210 121 G HA3 -0.023 3.931 3.960 -0.008 0.000 0.210 121 G C 1.079 175.973 174.900 -0.010 0.000 1.141 121 G CA 0.491 45.583 45.100 -0.012 0.000 0.788 121 G HN 0.461 nan 8.290 nan 0.000 0.531 122 M N -3.041 116.553 119.600 -0.010 0.000 3.340 122 M HA 0.494 4.969 4.480 -0.008 0.000 0.471 122 M C 0.710 177.006 176.300 -0.006 0.000 1.550 122 M CA -0.187 55.110 55.300 -0.007 0.000 0.754 122 M CB 0.521 33.118 32.600 -0.005 0.000 1.485 122 M HN -0.089 nan 8.290 nan 0.000 0.530 123 E N 2.152 122.346 120.200 -0.009 0.000 2.106 123 E HA -0.188 4.157 4.350 -0.008 0.000 0.192 123 E C 1.149 177.746 176.600 -0.006 0.000 0.984 123 E CA 2.044 58.438 56.400 -0.009 0.000 0.806 123 E CB 0.268 29.960 29.700 -0.013 0.000 0.750 123 E HN 0.808 nan 8.360 nan 0.000 0.458 124 D N 0.183 120.579 120.400 -0.006 0.000 2.197 124 D HA -0.141 4.494 4.640 -0.008 0.000 0.212 124 D C 0.749 177.047 176.300 -0.002 0.000 0.963 124 D CA 0.298 54.295 54.000 -0.005 0.000 0.864 124 D CB -0.796 39.999 40.800 -0.007 0.000 1.009 124 D HN -0.106 nan 8.370 nan 0.000 0.479 125 D N 0.523 120.922 120.400 -0.001 0.000 2.359 125 D HA 0.178 4.813 4.640 -0.008 0.000 0.273 125 D C 1.169 177.475 176.300 0.008 0.000 1.362 125 D CA 0.241 54.242 54.000 0.001 0.000 1.010 125 D CB 0.734 41.535 40.800 0.001 0.000 1.090 125 D HN 0.191 nan 8.370 nan 0.000 0.521 126 A N 4.055 126.879 122.820 0.007 0.000 2.019 126 A HA -0.206 4.109 4.320 -0.008 0.000 0.219 126 A C 1.932 179.535 177.584 0.033 0.000 1.164 126 A CA 1.161 53.209 52.037 0.017 0.000 0.644 126 A CB -0.189 18.814 19.000 0.004 0.000 0.805 126 A HN 0.579 nan 8.150 nan 0.000 0.449 127 D N 0.180 120.591 120.400 0.018 0.000 2.087 127 D HA -0.130 4.505 4.640 -0.008 0.000 0.192 127 D C 1.944 178.282 176.300 0.063 0.000 0.993 127 D CA 1.321 55.338 54.000 0.027 0.000 0.828 127 D CB -0.218 40.587 40.800 0.008 0.000 0.968 127 D HN 0.445 nan 8.370 nan 0.000 0.448 128 L N 0.187 121.433 121.223 0.038 0.000 2.056 128 L HA -0.110 4.224 4.340 -0.008 0.000 0.207 128 L C 2.767 179.658 176.870 0.035 0.000 1.078 128 L CA 0.801 55.660 54.840 0.032 0.000 0.749 128 L CB -0.279 41.788 42.059 0.014 0.000 0.901 128 L HN -0.020 nan 8.230 nan 0.000 0.433 129 R N -0.713 119.810 120.500 0.038 0.000 2.115 129 R HA -0.288 4.046 4.340 -0.008 0.000 0.239 129 R C 2.351 178.681 176.300 0.049 0.000 1.133 129 R CA 2.220 58.341 56.100 0.034 0.000 0.935 129 R CB -0.743 29.580 30.300 0.038 0.000 0.853 129 R HN 0.325 nan 8.270 nan 0.000 0.433 130 H N 0.377 119.440 119.070 -0.011 0.000 2.357 130 H HA -0.119 4.432 4.556 -0.008 0.000 0.296 130 H C 1.868 177.190 175.328 -0.010 0.000 1.108 130 H CA 2.178 58.220 56.048 -0.010 0.000 1.273 130 H CB -0.166 29.591 29.762 -0.008 0.000 1.367 130 H HN 0.184 nan 8.280 nan 0.000 0.498 131 I N -0.602 119.999 120.570 0.053 0.000 2.614 131 I HA -0.177 3.988 4.170 -0.008 0.000 0.258 131 I C 2.056 178.147 176.117 -0.044 0.000 1.189 131 I CA 0.442 61.741 61.300 -0.001 0.000 1.462 131 I CB -0.096 37.920 38.000 0.026 0.000 1.092 131 I HN 0.256 nan 8.210 nan 0.000 0.442 132 L N 0.728 121.927 121.223 -0.041 0.000 2.034 132 L HA -0.129 4.206 4.340 -0.008 0.000 0.203 132 L C 2.790 179.615 176.870 -0.076 0.000 1.074 132 L CA 2.422 57.233 54.840 -0.047 0.000 0.748 132 L CB -0.989 41.051 42.059 -0.032 0.000 0.905 132 L HN 0.360 nan 8.230 nan 0.000 0.439 133 T N -1.966 112.531 114.554 -0.096 0.000 2.737 133 T HA -0.278 4.067 4.350 -0.008 0.000 0.269 133 T C 1.587 176.202 174.700 -0.142 0.000 1.040 133 T CA 1.660 63.693 62.100 -0.112 0.000 1.142 133 T CB -0.721 68.076 68.868 -0.120 0.000 0.861 133 T HN 0.721 nan 8.240 nan 0.000 0.456 134 E N 1.660 121.740 120.200 -0.201 0.000 2.122 134 E HA 0.159 4.504 4.350 -0.008 0.000 0.190 134 E C 2.445 178.983 176.600 -0.103 0.000 0.977 134 E CA 0.630 56.918 56.400 -0.187 0.000 0.820 134 E CB -0.529 29.006 29.700 -0.274 0.000 0.770 134 E HN 0.583 nan 8.360 nan 0.000 0.462 135 A N 1.661 124.431 122.820 -0.084 0.000 1.972 135 A HA 0.033 4.348 4.320 -0.008 0.000 0.219 135 A C 2.423 179.979 177.584 -0.047 0.000 1.169 135 A CA 1.653 53.659 52.037 -0.052 0.000 0.635 135 A CB -0.579 18.396 19.000 -0.042 0.000 0.810 135 A HN 0.431 nan 8.150 nan 0.000 0.446 136 A N 0.037 122.823 122.820 -0.057 0.000 1.874 136 A HA -0.093 4.222 4.320 -0.008 0.000 0.214 136 A C 1.753 179.307 177.584 -0.050 0.000 1.189 136 A CA 1.563 53.568 52.037 -0.054 0.000 0.615 136 A CB -0.539 18.425 19.000 -0.059 0.000 0.830 136 A HN 0.409 nan 8.150 nan 0.000 0.443 137 D N 0.524 120.891 120.400 -0.054 0.000 2.149 137 D HA -0.175 4.459 4.640 -0.008 0.000 0.194 137 D C 2.161 178.446 176.300 -0.025 0.000 1.001 137 D CA 1.740 55.715 54.000 -0.042 0.000 0.849 137 D CB -0.458 40.312 40.800 -0.050 0.000 0.939 137 D HN 0.435 nan 8.370 nan 0.000 0.449 138 A N 0.863 123.667 122.820 -0.027 0.000 1.902 138 A HA -0.029 4.285 4.320 -0.008 0.000 0.217 138 A C 2.326 179.910 177.584 -0.000 0.000 1.181 138 A CA 2.288 54.317 52.037 -0.013 0.000 0.623 138 A CB -0.642 18.347 19.000 -0.017 0.000 0.818 138 A HN 0.256 nan 8.150 nan 0.000 0.443 139 A N -0.366 122.450 122.820 -0.007 0.000 1.898 139 A HA -0.112 4.203 4.320 -0.008 0.000 0.216 139 A C 2.246 179.846 177.584 0.026 0.000 1.181 139 A CA 1.318 53.359 52.037 0.006 0.000 0.620 139 A CB -0.456 18.537 19.000 -0.012 0.000 0.819 139 A HN 0.515 nan 8.150 nan 0.000 0.442 140 R N -0.468 120.030 120.500 -0.003 0.000 2.083 140 R HA -0.148 4.187 4.340 -0.008 0.000 0.237 140 R C 2.518 178.873 176.300 0.091 0.000 1.137 140 R CA 1.304 57.408 56.100 0.008 0.000 0.951 140 R CB -0.565 29.712 30.300 -0.037 0.000 0.851 140 R HN 0.520 nan 8.270 nan 0.000 0.434 141 A N 0.565 123.416 122.820 0.053 0.000 1.892 141 A HA -0.196 4.119 4.320 -0.008 0.000 0.218 141 A C 2.240 179.862 177.584 0.063 0.000 1.188 141 A CA 2.226 54.294 52.037 0.052 0.000 0.631 141 A CB -0.975 18.039 19.000 0.023 0.000 0.822 141 A HN 0.326 nan 8.150 nan 0.000 0.447 142 T N -1.559 113.030 114.554 0.059 0.000 2.746 142 T HA -0.182 4.162 4.350 -0.008 0.000 0.267 142 T C 1.752 176.502 174.700 0.082 0.000 1.039 142 T CA 1.625 63.756 62.100 0.051 0.000 1.142 142 T CB -0.476 68.415 68.868 0.039 0.000 0.866 142 T HN 0.646 nan 8.240 nan 0.000 0.444 143 Y N 2.013 122.303 120.300 -0.016 0.000 2.181 143 Y HA -0.183 4.362 4.550 -0.009 0.000 0.288 143 Y C 2.541 178.432 175.900 -0.015 0.000 1.146 143 Y CA 1.531 59.623 58.100 -0.014 0.000 1.164 143 Y CB -0.387 38.066 38.460 -0.011 0.000 0.982 143 Y HN 0.094 nan 8.280 nan 0.000 0.515 144 S N 0.206 115.996 115.700 0.151 0.000 2.383 144 S HA -0.204 4.261 4.470 -0.008 0.000 0.227 144 S C 1.870 176.433 174.600 -0.061 0.000 1.026 144 S CA 1.285 59.495 58.200 0.017 0.000 0.981 144 S CB -0.378 62.885 63.200 0.105 0.000 0.818 144 S HN 0.639 nan 8.310 nan 0.000 0.472 145 E N 1.172 121.354 120.200 -0.029 0.000 2.031 145 E HA -0.141 4.204 4.350 -0.008 0.000 0.193 145 E C 2.012 178.558 176.600 -0.091 0.000 0.994 145 E CA 0.977 57.348 56.400 -0.047 0.000 0.800 145 E CB -0.172 29.513 29.700 -0.025 0.000 0.752 145 E HN 0.406 nan 8.360 nan 0.000 0.447 146 L N 0.507 121.667 121.223 -0.106 0.000 2.017 146 L HA -0.208 4.127 4.340 -0.008 0.000 0.208 146 L C 2.744 179.495 176.870 -0.199 0.000 1.073 146 L CA 0.643 55.401 54.840 -0.136 0.000 0.745 146 L CB -0.395 41.594 42.059 -0.116 0.000 0.894 146 L HN 0.287 nan 8.230 nan 0.000 0.432 147 L N 0.030 121.083 121.223 -0.284 0.000 2.042 147 L HA -0.206 4.129 4.340 -0.008 0.000 0.210 147 L C 2.597 179.347 176.870 -0.200 0.000 1.076 147 L CA 2.097 56.755 54.840 -0.303 0.000 0.749 147 L CB -0.659 41.126 42.059 -0.456 0.000 0.893 147 L HN 0.173 nan 8.230 nan 0.000 0.432 148 A N -0.673 122.052 122.820 -0.158 0.000 1.855 148 A HA -0.221 4.094 4.320 -0.008 0.000 0.215 148 A C 2.317 179.821 177.584 -0.133 0.000 1.191 148 A CA 1.938 53.907 52.037 -0.115 0.000 0.613 148 A CB -0.523 18.429 19.000 -0.080 0.000 0.829 148 A HN 0.496 nan 8.150 nan 0.000 0.442 149 K N -0.456 119.857 120.400 -0.144 0.000 2.057 149 K HA -0.067 4.248 4.320 -0.008 0.000 0.207 149 K C 1.887 178.329 176.600 -0.263 0.000 1.049 149 K CA 1.387 57.576 56.287 -0.164 0.000 0.931 149 K CB -0.403 32.013 32.500 -0.140 0.000 0.714 149 K HN 0.446 nan 8.250 nan 0.000 0.440 150 L N 1.018 122.047 121.223 -0.324 0.000 2.027 150 L HA -0.183 4.152 4.340 -0.008 0.000 0.206 150 L C 2.283 178.805 176.870 -0.581 0.000 1.074 150 L CA 1.347 55.835 54.840 -0.587 0.000 0.745 150 L CB -0.312 41.480 42.059 -0.444 0.000 0.898 150 L HN 0.196 nan 8.230 nan 0.000 0.433 151 E N -0.082 119.964 120.200 -0.257 0.000 2.085 151 E HA -0.258 4.087 4.350 -0.008 0.000 0.194 151 E C 2.237 178.782 176.600 -0.091 0.000 0.994 151 E CA 1.279 57.617 56.400 -0.103 0.000 0.801 151 E CB -0.160 29.507 29.700 -0.055 0.000 0.743 151 E HN 0.525 nan 8.360 nan 0.000 0.453 152 A N 0.967 123.707 122.820 -0.133 0.000 1.897 152 A HA -0.150 4.165 4.320 -0.008 0.000 0.215 152 A C 1.956 179.481 177.584 -0.098 0.000 1.181 152 A CA 1.205 53.188 52.037 -0.089 0.000 0.620 152 A CB -0.160 18.790 19.000 -0.084 0.000 0.821 152 A HN -0.037 nan 8.150 nan 0.000 0.443 153 K N -0.249 120.023 120.400 -0.214 0.000 2.074 153 K HA -0.062 4.253 4.320 -0.008 0.000 0.209 153 K C 0.969 177.590 176.600 0.035 0.000 1.048 153 K CA 1.586 57.755 56.287 -0.196 0.000 0.926 153 K CB -0.511 31.709 32.500 -0.467 0.000 0.713 153 K HN 0.623 nan 8.250 nan 0.000 0.444 154 F N -0.578 119.364 119.950 -0.013 0.000 2.664 154 F HA 0.197 4.719 4.527 -0.008 0.000 0.301 154 F C 1.633 177.430 175.800 -0.006 0.000 1.126 154 F CA -0.480 57.515 58.000 -0.010 0.000 1.373 154 F CB 0.104 39.098 39.000 -0.011 0.000 1.042 154 F HN -0.006 nan 8.300 nan 0.000 0.535 155 A N 0.086 122.992 122.820 0.145 0.000 2.024 155 A HA -0.207 4.108 4.320 -0.008 0.000 0.220 155 A C 1.686 179.312 177.584 0.070 0.000 1.164 155 A CA 1.701 53.786 52.037 0.081 0.000 0.643 155 A CB -0.394 18.631 19.000 0.041 0.000 0.806 155 A HN 0.206 nan 8.150 nan 0.000 0.451 156 D N -0.935 119.511 120.400 0.076 0.000 2.349 156 D HA 0.040 4.675 4.640 -0.008 0.000 0.224 156 D C 0.753 177.076 176.300 0.039 0.000 1.029 156 D CA 0.437 54.467 54.000 0.049 0.000 0.879 156 D CB -0.064 40.761 40.800 0.043 0.000 0.906 156 D HN 0.453 nan 8.370 nan 0.000 0.528 157 Q N 1.900 121.729 119.800 0.049 0.000 2.348 157 Q HA 0.068 4.403 4.340 -0.008 0.000 0.251 157 Q C -1.806 174.210 176.000 0.027 0.000 1.113 157 Q CA -1.326 54.489 55.803 0.020 0.000 0.902 157 Q CB 1.180 29.920 28.738 0.004 0.000 1.333 157 Q HN 0.017 nan 8.270 nan 0.000 0.457 158 P HA -0.098 nan 4.420 nan 0.000 0.225 158 P C -0.191 177.119 177.300 0.018 0.000 1.156 158 P CA 0.432 63.542 63.100 0.018 0.000 0.787 158 P CB 0.249 31.956 31.700 0.012 0.000 0.802 159 N N 0.818 119.527 118.700 0.014 0.000 2.402 159 N HA 0.157 4.892 4.740 -0.008 0.000 0.259 159 N C 1.207 176.733 175.510 0.026 0.000 1.167 159 N CA 0.110 53.169 53.050 0.016 0.000 0.949 159 N CB 0.544 39.036 38.487 0.010 0.000 1.212 159 N HN -0.090 nan 8.380 nan 0.000 0.493 160 A N 4.601 127.438 122.820 0.027 0.000 1.933 160 A HA -0.126 4.188 4.320 -0.008 0.000 0.218 160 A C 2.074 179.684 177.584 0.043 0.000 1.175 160 A CA 1.033 53.091 52.037 0.035 0.000 0.628 160 A CB -0.353 18.665 19.000 0.029 0.000 0.814 160 A HN 0.752 nan 8.150 nan 0.000 0.444 161 I N -0.713 119.880 120.570 0.038 0.000 2.394 161 I HA -0.174 3.991 4.170 -0.008 0.000 0.251 161 I C 2.278 178.434 176.117 0.065 0.000 1.136 161 I CA 0.470 61.800 61.300 0.050 0.000 1.425 161 I CB -0.146 37.874 38.000 0.033 0.000 1.079 161 I HN 0.223 nan 8.210 nan 0.000 0.425 162 L N 0.554 121.805 121.223 0.048 0.000 2.005 162 L HA -0.142 4.193 4.340 -0.008 0.000 0.207 162 L C 2.612 179.509 176.870 0.046 0.000 1.072 162 L CA 1.714 56.578 54.840 0.040 0.000 0.744 162 L CB -1.139 40.928 42.059 0.013 0.000 0.895 162 L HN 0.206 nan 8.230 nan 0.000 0.433 163 R N -0.612 119.922 120.500 0.057 0.000 2.115 163 R HA -0.226 4.109 4.340 -0.008 0.000 0.239 163 R C 2.287 178.668 176.300 0.134 0.000 1.133 163 R CA 1.970 58.135 56.100 0.108 0.000 0.935 163 R CB -0.261 30.105 30.300 0.112 0.000 0.853 163 R HN 0.371 nan 8.270 nan 0.000 0.433 164 R N 0.322 120.881 120.500 0.099 0.000 2.096 164 R HA -0.169 4.166 4.340 -0.008 0.000 0.240 164 R C 2.430 178.790 176.300 0.100 0.000 1.139 164 R CA 1.483 57.638 56.100 0.092 0.000 0.952 164 R CB -0.291 30.059 30.300 0.084 0.000 0.854 164 R HN 0.198 nan 8.270 nan 0.000 0.436 165 K N 1.084 121.549 120.400 0.108 0.000 2.026 165 K HA -0.206 4.109 4.320 -0.008 0.000 0.208 165 K C 2.060 178.701 176.600 0.068 0.000 1.048 165 K CA 1.643 57.989 56.287 0.099 0.000 0.929 165 K CB 0.038 32.615 32.500 0.129 0.000 0.713 165 K HN 0.263 nan 8.250 nan 0.000 0.439 166 Q N -0.367 119.475 119.800 0.071 0.000 2.124 166 Q HA -0.135 4.200 4.340 -0.008 0.000 0.202 166 Q C 2.035 178.176 176.000 0.235 0.000 0.977 166 Q CA 1.500 57.342 55.803 0.067 0.000 0.850 166 Q CB -0.093 28.579 28.738 -0.110 0.000 0.901 166 Q HN 0.377 nan 8.270 nan 0.000 0.429 167 A N 1.225 124.197 122.820 0.254 0.000 1.854 167 A HA -0.136 4.179 4.320 -0.008 0.000 0.214 167 A C 1.998 179.601 177.584 0.033 0.000 1.192 167 A CA 1.020 53.156 52.037 0.164 0.000 0.611 167 A CB -0.311 18.729 19.000 0.066 0.000 0.832 167 A HN 0.172 nan 8.150 nan 0.000 0.442 168 R N 0.018 120.532 120.500 0.023 0.000 2.120 168 R HA -0.176 4.159 4.340 -0.008 0.000 0.234 168 R C 2.515 178.840 176.300 0.042 0.000 1.123 168 R CA 1.579 57.683 56.100 0.007 0.000 0.975 168 R CB -0.361 29.983 30.300 0.074 0.000 0.866 168 R HN 0.901 nan 8.270 nan 0.000 0.446 169 Q N 0.103 119.924 119.800 0.036 0.000 2.230 169 Q HA -0.003 4.332 4.340 -0.008 0.000 0.202 169 Q C 1.833 177.855 176.000 0.037 0.000 0.963 169 Q CA 1.321 57.136 55.803 0.020 0.000 0.866 169 Q CB 0.007 28.737 28.738 -0.013 0.000 0.931 169 Q HN 0.254 nan 8.270 nan 0.000 0.452 170 A N 1.549 124.400 122.820 0.052 0.000 1.874 170 A HA 0.192 4.507 4.320 -0.008 0.000 0.214 170 A C 2.428 180.025 177.584 0.023 0.000 1.189 170 A CA 1.157 53.223 52.037 0.047 0.000 0.615 170 A CB -0.862 18.187 19.000 0.081 0.000 0.830 170 A HN 0.517 nan 8.150 nan 0.000 0.443 171 A N 1.004 123.812 122.820 -0.020 0.000 1.978 171 A HA -0.187 4.128 4.320 -0.008 0.000 0.220 171 A C 2.066 179.727 177.584 0.128 0.000 1.170 171 A CA 2.039 54.033 52.037 -0.072 0.000 0.636 171 A CB -0.480 18.286 19.000 -0.390 0.000 0.810 171 A HN 0.651 nan 8.150 nan 0.000 0.448 172 R N 0.138 120.756 120.500 0.196 0.000 2.328 172 R HA 0.285 4.620 4.340 -0.008 0.000 0.207 172 R C 1.648 178.019 176.300 0.119 0.000 1.056 172 R CA 1.309 57.554 56.100 0.241 0.000 1.016 172 R CB -1.256 29.148 30.300 0.173 0.000 0.872 172 R HN 0.267 nan 8.270 nan 0.000 0.471 173 A N 1.256 124.125 122.820 0.081 0.000 2.009 173 A HA -0.212 4.103 4.320 -0.008 0.000 0.222 173 A C 2.187 179.797 177.584 0.043 0.000 1.175 173 A CA 2.275 54.340 52.037 0.047 0.000 0.651 173 A CB -0.736 18.284 19.000 0.033 0.000 0.815 173 A HN 0.431 nan 8.150 nan 0.000 0.459 174 V N -3.169 116.787 119.914 0.069 0.000 3.650 174 V HA 0.349 4.464 4.120 -0.008 0.000 0.271 174 V C 0.818 176.931 176.094 0.033 0.000 1.281 174 V CA -0.195 62.135 62.300 0.050 0.000 1.120 174 V CB -0.837 31.024 31.823 0.062 0.000 0.856 174 V HN 0.327 nan 8.190 nan 0.000 0.443 175 L N 3.335 124.576 121.223 0.030 0.000 2.453 175 L HA 0.335 4.670 4.340 -0.008 0.000 0.272 175 L C -1.710 175.141 176.870 -0.031 0.000 1.182 175 L CA -1.285 53.539 54.840 -0.027 0.000 0.858 175 L CB 0.417 42.434 42.059 -0.070 0.000 1.120 175 L HN 0.198 nan 8.230 nan 0.000 0.474 176 P HA 0.163 nan 4.420 nan 0.000 0.279 176 P C -0.074 177.199 177.300 -0.044 0.000 1.252 176 P CA -0.606 62.470 63.100 -0.039 0.000 0.811 176 P CB 0.780 32.455 31.700 -0.041 0.000 1.035 177 N N 1.238 119.911 118.700 -0.045 0.000 2.144 177 N HA -0.228 4.507 4.740 -0.008 0.000 0.195 177 N C 1.557 177.042 175.510 -0.041 0.000 1.006 177 N CA 2.100 55.121 53.050 -0.048 0.000 0.880 177 N CB -0.776 37.679 38.487 -0.055 0.000 1.018 177 N HN 0.566 nan 8.380 nan 0.000 0.443 178 A N -0.084 122.712 122.820 -0.041 0.000 2.238 178 A HA 0.061 4.376 4.320 -0.008 0.000 0.208 178 A C 0.799 178.358 177.584 -0.043 0.000 1.177 178 A CA 0.171 52.184 52.037 -0.038 0.000 0.804 178 A CB -0.307 18.671 19.000 -0.037 0.000 0.823 178 A HN 0.148 nan 8.150 nan 0.000 0.482 179 T N 1.701 116.225 114.554 -0.049 0.000 2.934 179 T HA 0.066 4.411 4.350 -0.008 0.000 0.306 179 T C 0.236 174.908 174.700 -0.048 0.000 1.042 179 T CA 0.018 62.083 62.100 -0.058 0.000 1.145 179 T CB 0.371 69.195 68.868 -0.072 0.000 0.982 179 T HN 0.534 nan 8.240 nan 0.000 0.544 180 E N 1.418 121.589 120.200 -0.048 0.000 2.502 180 E HA 0.073 4.418 4.350 -0.008 0.000 0.261 180 E C 0.163 176.743 176.600 -0.033 0.000 0.974 180 E CA 0.339 56.714 56.400 -0.041 0.000 0.936 180 E CB 0.541 30.216 29.700 -0.041 0.000 0.926 180 E HN 0.579 nan 8.360 nan 0.000 0.459 181 T N 3.289 117.828 114.554 -0.026 0.000 2.858 181 T HA 0.636 4.981 4.350 -0.008 0.000 0.285 181 T C -1.081 173.611 174.700 -0.013 0.000 1.052 181 T CA -0.650 61.444 62.100 -0.010 0.000 1.009 181 T CB 0.945 69.811 68.868 -0.004 0.000 1.241 181 T HN 0.473 nan 8.240 nan 0.000 0.542 182 R N 0.808 121.322 120.500 0.023 0.000 2.651 182 R HA 0.774 5.109 4.340 -0.008 0.000 0.278 182 R C -1.508 174.871 176.300 0.132 0.000 1.010 182 R CA -0.758 55.362 56.100 0.032 0.000 0.896 182 R CB 2.179 32.534 30.300 0.091 0.000 1.211 182 R HN 0.628 nan 8.270 nan 0.000 0.456 183 I N 1.682 122.353 120.570 0.169 0.000 2.731 183 I HA 0.205 4.370 4.170 -0.008 0.000 0.289 183 I C -1.408 174.902 176.117 0.322 0.000 1.399 183 I CA -0.847 60.584 61.300 0.219 0.000 1.048 183 I CB 2.026 40.100 38.000 0.122 0.000 1.345 183 I HN 0.317 nan 8.210 nan 0.000 0.425 184 V N 7.371 127.480 119.914 0.325 0.000 2.546 184 V HA 0.473 4.588 4.120 -0.008 0.000 0.284 184 V C -0.338 175.914 176.094 0.263 0.000 1.050 184 V CA -0.320 62.160 62.300 0.300 0.000 0.981 184 V CB 1.466 33.408 31.823 0.199 0.000 0.990 184 V HN 0.438 nan 8.190 nan 0.000 0.474 185 V N 3.771 123.845 119.914 0.268 0.000 2.525 185 V HA 0.472 4.587 4.120 -0.008 0.000 0.299 185 V C -0.146 176.080 176.094 0.220 0.000 1.034 185 V CA -0.389 62.032 62.300 0.201 0.000 0.863 185 V CB 2.199 34.150 31.823 0.215 0.000 0.999 185 V HN 0.914 nan 8.190 nan 0.000 0.423 186 T N 3.509 118.121 114.554 0.097 0.000 2.792 186 T HA 0.761 5.106 4.350 -0.008 0.000 0.280 186 T C 0.196 174.931 174.700 0.059 0.000 0.990 186 T CA -0.431 61.745 62.100 0.125 0.000 0.960 186 T CB 1.660 70.553 68.868 0.041 0.000 0.939 186 T HN 1.010 nan 8.240 nan 0.000 0.439 187 G N 2.419 111.250 108.800 0.052 0.000 2.612 187 G HA2 0.580 4.535 3.960 -0.008 0.000 0.298 187 G HA3 0.580 4.535 3.960 -0.008 0.000 0.298 187 G C -0.648 174.152 174.900 -0.166 0.000 1.336 187 G CA -1.056 43.736 45.100 -0.515 0.000 0.953 187 G HN 0.714 nan 8.290 nan 0.000 0.482 188 N N -0.697 117.857 118.700 -0.244 0.000 2.408 188 N HA 0.152 4.887 4.740 -0.008 0.000 0.260 188 N C 0.711 176.370 175.510 0.248 0.000 1.242 188 N CA -0.626 52.402 53.050 -0.035 0.000 0.959 188 N CB 0.603 39.008 38.487 -0.137 0.000 1.201 188 N HN 0.382 nan 8.380 nan 0.000 0.511 189 Y N -0.857 119.609 120.300 0.277 0.000 2.241 189 Y HA -0.131 4.413 4.550 -0.009 0.000 0.286 189 Y C 2.503 178.555 175.900 0.255 0.000 1.166 189 Y CA 1.227 59.551 58.100 0.372 0.000 1.203 189 Y CB -0.610 37.941 38.460 0.152 0.000 0.977 189 Y HN 0.665 nan 8.280 nan 0.000 0.529 190 R N 0.114 120.752 120.500 0.230 0.000 2.073 190 R HA -0.068 4.267 4.340 -0.008 0.000 0.229 190 R C 2.421 178.758 176.300 0.061 0.000 1.120 190 R CA 1.067 57.227 56.100 0.101 0.000 0.967 190 R CB -0.310 29.989 30.300 -0.002 0.000 0.862 190 R HN 0.227 nan 8.270 nan 0.000 0.436 191 A N 0.540 123.289 122.820 -0.118 0.000 1.883 191 A HA -0.204 4.111 4.320 -0.008 0.000 0.217 191 A C 1.948 179.511 177.584 -0.035 0.000 1.186 191 A CA 1.500 53.310 52.037 -0.377 0.000 0.624 191 A CB -1.204 17.137 19.000 -1.099 0.000 0.822 191 A HN 0.606 nan 8.150 nan 0.000 0.444 192 W N -0.450 121.019 121.300 0.282 0.000 2.318 192 W HA -0.191 4.464 4.660 -0.008 0.000 0.313 192 W C 2.714 179.539 176.519 0.511 0.000 1.221 192 W CA 1.434 59.126 57.345 0.577 0.000 1.266 192 W CB -0.194 29.625 29.460 0.598 0.000 1.150 192 W HN 0.251 nan 8.180 nan 0.000 0.496 193 R N -1.057 119.872 120.500 0.715 0.000 2.127 193 R HA -0.210 4.125 4.340 -0.008 0.000 0.238 193 R C 1.895 178.437 176.300 0.403 0.000 1.134 193 R CA 1.863 58.303 56.100 0.568 0.000 0.975 193 R CB -0.677 29.852 30.300 0.381 0.000 0.865 193 R HN 0.360 nan 8.270 nan 0.000 0.447 194 H N -0.422 118.788 119.070 0.233 0.000 2.448 194 H HA -0.063 4.488 4.556 -0.008 0.000 0.292 194 H C 1.715 177.142 175.328 0.166 0.000 1.035 194 H CA 1.133 57.269 56.048 0.146 0.000 1.349 194 H CB -0.090 29.713 29.762 0.068 0.000 1.425 194 H HN 0.136 nan 8.280 nan 0.000 0.539 195 F N 1.015 120.968 119.950 0.006 0.000 2.051 195 F HA -0.145 4.377 4.527 -0.009 0.000 0.296 195 F C 2.061 177.818 175.800 -0.072 0.000 1.122 195 F CA 1.827 59.742 58.000 -0.142 0.000 1.201 195 F CB -0.790 38.279 39.000 0.115 0.000 0.978 195 F HN 0.205 nan 8.300 nan 0.000 0.472 196 I N 0.688 121.183 120.570 -0.124 0.000 2.185 196 I HA -0.392 3.773 4.170 -0.008 0.000 0.246 196 I C 2.654 178.562 176.117 -0.349 0.000 1.088 196 I CA 1.603 62.663 61.300 -0.401 0.000 1.347 196 I CB -0.976 36.764 38.000 -0.433 0.000 1.041 196 I HN 0.320 nan 8.210 nan 0.000 0.415 197 A N -0.078 122.665 122.820 -0.129 0.000 1.969 197 A HA -0.134 4.181 4.320 -0.008 0.000 0.218 197 A C 2.318 179.872 177.584 -0.051 0.000 1.169 197 A CA 1.286 53.357 52.037 0.058 0.000 0.635 197 A CB -0.269 18.877 19.000 0.244 0.000 0.810 197 A HN 0.301 nan 8.150 nan 0.000 0.445 198 M N -1.343 118.145 119.600 -0.186 0.000 2.357 198 M HA 0.097 4.572 4.480 -0.008 0.000 0.266 198 M C 1.429 177.666 176.300 -0.106 0.000 1.095 198 M CA 0.898 56.117 55.300 -0.136 0.000 1.156 198 M CB -0.554 31.936 32.600 -0.183 0.000 1.365 198 M HN 0.196 nan 8.290 nan 0.000 0.447 199 R N -0.283 120.061 120.500 -0.259 0.000 2.362 199 R HA 0.339 4.674 4.340 -0.008 0.000 0.227 199 R C 1.178 177.317 176.300 -0.268 0.000 0.905 199 R CA 0.318 56.261 56.100 -0.261 0.000 1.067 199 R CB -0.252 29.787 30.300 -0.436 0.000 1.078 199 R HN 0.228 nan 8.270 nan 0.000 0.516 200 A N 0.883 123.552 122.820 -0.251 0.000 2.430 200 A HA 0.131 4.446 4.320 -0.008 0.000 0.243 200 A C 0.959 178.496 177.584 -0.079 0.000 1.254 200 A CA -0.125 51.805 52.037 -0.179 0.000 0.914 200 A CB 0.094 18.962 19.000 -0.219 0.000 0.998 200 A HN 0.209 nan 8.150 nan 0.000 0.515 201 S N 0.070 115.747 115.700 -0.038 0.000 2.641 201 S HA 0.130 4.595 4.470 -0.008 0.000 0.261 201 S C 1.121 175.704 174.600 -0.028 0.000 1.257 201 S CA 0.327 58.536 58.200 0.014 0.000 0.983 201 S CB 0.519 63.789 63.200 0.118 0.000 0.990 201 S HN 0.520 nan 8.310 nan 0.000 0.572 202 E N 0.234 120.377 120.200 -0.095 0.000 2.107 202 E HA -0.214 4.131 4.350 -0.008 0.000 0.191 202 E C 1.460 177.967 176.600 -0.155 0.000 0.982 202 E CA 1.407 57.706 56.400 -0.169 0.000 0.809 202 E CB -0.881 28.660 29.700 -0.265 0.000 0.756 202 E HN 0.906 nan 8.360 nan 0.000 0.459 203 H N 1.659 120.728 119.070 -0.003 0.000 2.518 203 H HA 0.183 4.734 4.556 -0.008 0.000 0.289 203 H C 0.708 176.036 175.328 -0.000 0.000 1.051 203 H CA 0.632 56.681 56.048 0.002 0.000 1.280 203 H CB -0.015 29.752 29.762 0.009 0.000 1.380 203 H HN 0.289 nan 8.280 nan 0.000 0.566 204 A N 1.169 124.038 122.820 0.081 0.000 2.331 204 A HA 0.060 4.375 4.320 -0.008 0.000 0.283 204 A C 0.117 177.711 177.584 0.017 0.000 1.142 204 A CA -0.689 51.375 52.037 0.044 0.000 0.812 204 A CB 0.256 19.263 19.000 0.011 0.000 1.074 204 A HN 0.390 nan 8.150 nan 0.000 0.497 205 D N 1.955 122.368 120.400 0.022 0.000 2.629 205 D HA -0.075 4.560 4.640 -0.008 0.000 0.228 205 D C 1.106 177.405 176.300 -0.002 0.000 1.127 205 D CA 0.308 54.315 54.000 0.011 0.000 0.855 205 D CB 0.743 41.555 40.800 0.019 0.000 1.180 205 D HN 0.192 nan 8.370 nan 0.000 0.484 206 V N 4.103 124.011 119.914 -0.009 0.000 2.515 206 V HA -0.184 3.931 4.120 -0.008 0.000 0.250 206 V C 2.432 178.514 176.094 -0.020 0.000 1.058 206 V CA 1.909 64.198 62.300 -0.019 0.000 1.064 206 V CB -0.667 31.144 31.823 -0.021 0.000 0.675 206 V HN 0.681 nan 8.190 nan 0.000 0.461 207 E N 0.241 120.434 120.200 -0.011 0.000 2.047 207 E HA -0.217 4.128 4.350 -0.008 0.000 0.191 207 E C 2.253 178.853 176.600 0.001 0.000 0.987 207 E CA 1.511 57.906 56.400 -0.009 0.000 0.799 207 E CB -0.089 29.609 29.700 -0.005 0.000 0.752 207 E HN 0.599 nan 8.360 nan 0.000 0.449 208 I N 0.490 121.071 120.570 0.017 0.000 2.315 208 I HA -0.223 3.942 4.170 -0.008 0.000 0.248 208 I C 2.686 178.796 176.117 -0.011 0.000 1.117 208 I CA 0.727 62.054 61.300 0.045 0.000 1.404 208 I CB -0.066 37.985 38.000 0.085 0.000 1.071 208 I HN 0.092 nan 8.210 nan 0.000 0.419 209 R N 0.569 121.044 120.500 -0.042 0.000 2.091 209 R HA -0.254 4.081 4.340 -0.008 0.000 0.238 209 R C 2.500 178.749 176.300 -0.085 0.000 1.136 209 R CA 1.885 57.935 56.100 -0.083 0.000 0.959 209 R CB -0.269 29.993 30.300 -0.063 0.000 0.856 209 R HN 0.315 nan 8.270 nan 0.000 0.437 210 R N 0.263 120.729 120.500 -0.057 0.000 2.115 210 R HA -0.122 4.212 4.340 -0.008 0.000 0.230 210 R C 2.247 178.507 176.300 -0.066 0.000 1.111 210 R CA 1.021 57.085 56.100 -0.061 0.000 0.976 210 R CB -0.196 30.075 30.300 -0.048 0.000 0.870 210 R HN 0.200 nan 8.270 nan 0.000 0.445 211 L N 0.552 121.754 121.223 -0.035 0.000 2.056 211 L HA -0.005 4.330 4.340 -0.008 0.000 0.207 211 L C 2.230 179.098 176.870 -0.004 0.000 1.078 211 L CA 2.062 56.897 54.840 -0.008 0.000 0.749 211 L CB -0.579 41.531 42.059 0.085 0.000 0.901 211 L HN 0.206 nan 8.230 nan 0.000 0.433 212 A N -0.170 122.618 122.820 -0.054 0.000 1.877 212 A HA -0.198 4.117 4.320 -0.008 0.000 0.216 212 A C 2.268 179.743 177.584 -0.182 0.000 1.186 212 A CA 2.260 54.186 52.037 -0.185 0.000 0.620 212 A CB -0.938 17.765 19.000 -0.496 0.000 0.822 212 A HN 0.503 nan 8.150 nan 0.000 0.443 213 I N -0.831 119.636 120.570 -0.172 0.000 2.315 213 I HA -0.195 3.970 4.170 -0.008 0.000 0.248 213 I C 2.490 178.504 176.117 -0.172 0.000 1.117 213 I CA 1.572 62.772 61.300 -0.166 0.000 1.404 213 I CB -0.185 37.742 38.000 -0.123 0.000 1.071 213 I HN 0.354 nan 8.210 nan 0.000 0.419 214 E N 0.536 120.636 120.200 -0.167 0.000 2.110 214 E HA -0.198 4.147 4.350 -0.008 0.000 0.193 214 E C 2.199 178.612 176.600 -0.312 0.000 0.988 214 E CA 1.455 57.730 56.400 -0.207 0.000 0.804 214 E CB -0.272 29.310 29.700 -0.197 0.000 0.745 214 E HN 0.462 nan 8.360 nan 0.000 0.458 215 C N -0.136 118.967 119.300 -0.328 0.000 2.462 215 C HA -0.042 4.413 4.460 -0.008 0.000 0.278 215 C C 2.509 177.262 174.990 -0.395 0.000 1.253 215 C CA 0.588 59.327 59.018 -0.466 0.000 1.713 215 C CB -1.156 26.445 27.740 -0.231 0.000 2.049 215 C HN 0.534 nan 8.230 nan 0.000 0.477 216 L N 2.023 123.040 121.223 -0.344 0.000 1.991 216 L HA -0.227 4.108 4.340 -0.008 0.000 0.221 216 L C 2.586 179.271 176.870 -0.309 0.000 1.079 216 L CA 2.025 56.627 54.840 -0.397 0.000 0.778 216 L CB -0.995 40.870 42.059 -0.323 0.000 0.893 216 L HN 0.301 nan 8.230 nan 0.000 0.437 217 R N -0.998 119.374 120.500 -0.214 0.000 2.127 217 R HA -0.170 4.165 4.340 -0.008 0.000 0.238 217 R C 2.243 178.463 176.300 -0.133 0.000 1.134 217 R CA 1.677 57.691 56.100 -0.142 0.000 0.975 217 R CB -0.362 29.873 30.300 -0.109 0.000 0.865 217 R HN 0.635 nan 8.270 nan 0.000 0.447 218 Q N 0.293 119.995 119.800 -0.163 0.000 2.187 218 Q HA 0.006 4.341 4.340 -0.008 0.000 0.199 218 Q C 2.162 178.126 176.000 -0.061 0.000 0.957 218 Q CA 0.709 56.470 55.803 -0.069 0.000 0.857 218 Q CB 0.128 28.858 28.738 -0.014 0.000 0.929 218 Q HN 0.319 nan 8.270 nan 0.000 0.453 219 L N 0.083 121.181 121.223 -0.208 0.000 2.046 219 L HA -0.183 4.152 4.340 -0.008 0.000 0.208 219 L C 2.469 179.228 176.870 -0.184 0.000 1.077 219 L CA 1.034 55.663 54.840 -0.352 0.000 0.747 219 L CB -0.531 40.909 42.059 -1.032 0.000 0.896 219 L HN 0.208 nan 8.230 nan 0.000 0.432 220 A N 0.096 122.824 122.820 -0.154 0.000 1.902 220 A HA -0.192 4.123 4.320 -0.008 0.000 0.217 220 A C 2.525 180.124 177.584 0.024 0.000 1.181 220 A CA 1.666 53.707 52.037 0.007 0.000 0.623 220 A CB -0.773 18.235 19.000 0.013 0.000 0.818 220 A HN 0.397 nan 8.150 nan 0.000 0.443 221 A N -0.447 122.373 122.820 0.001 0.000 2.084 221 A HA 0.005 4.320 4.320 -0.008 0.000 0.221 221 A C 2.065 179.674 177.584 0.042 0.000 1.161 221 A CA 2.363 54.413 52.037 0.021 0.000 0.653 221 A CB -0.753 18.255 19.000 0.014 0.000 0.802 221 A HN 1.241 nan 8.150 nan 0.000 0.457 222 V N -6.194 113.751 119.914 0.052 0.000 3.572 222 V HA 0.696 4.811 4.120 -0.008 0.000 0.260 222 V C 0.953 177.110 176.094 0.105 0.000 1.324 222 V CA 0.595 62.943 62.300 0.081 0.000 1.068 222 V CB -0.080 31.798 31.823 0.092 0.000 0.837 222 V HN 0.798 nan 8.190 nan 0.000 0.450 223 A N 1.151 124.028 122.820 0.095 0.000 3.317 223 A HA 0.690 5.005 4.320 -0.008 0.000 0.307 223 A C -1.522 176.119 177.584 0.095 0.000 1.003 223 A CA -0.804 51.273 52.037 0.068 0.000 0.882 223 A CB 0.302 19.246 19.000 -0.092 0.000 1.136 223 A HN 0.296 nan 8.150 nan 0.000 0.488 224 P HA -0.202 nan 4.420 nan 0.000 0.215 224 P C 1.628 178.986 177.300 0.097 0.000 1.153 224 P CA 2.144 65.304 63.100 0.100 0.000 0.853 224 P CB 0.250 31.994 31.700 0.073 0.000 0.788 225 A N -0.436 122.421 122.820 0.062 0.000 1.968 225 A HA -0.064 4.251 4.320 -0.008 0.000 0.217 225 A C 2.341 179.924 177.584 -0.001 0.000 1.169 225 A CA 1.335 53.400 52.037 0.046 0.000 0.638 225 A CB -1.508 17.526 19.000 0.056 0.000 0.812 225 A HN 0.059 nan 8.150 nan 0.000 0.446 226 V N -1.953 117.909 119.914 -0.087 0.000 2.515 226 V HA -0.150 3.964 4.120 -0.008 0.000 0.250 226 V C 1.598 177.434 176.094 -0.430 0.000 1.058 226 V CA 1.582 63.689 62.300 -0.322 0.000 1.064 226 V CB -0.821 30.581 31.823 -0.701 0.000 0.675 226 V HN 0.587 nan 8.190 nan 0.000 0.461 227 F N -0.824 119.148 119.950 0.037 0.000 2.683 227 F HA 0.517 5.039 4.527 -0.008 0.000 0.306 227 F C 1.934 177.839 175.800 0.175 0.000 1.102 227 F CA 0.422 58.522 58.000 0.167 0.000 1.244 227 F CB -0.003 39.053 39.000 0.093 0.000 1.029 227 F HN 0.001 nan 8.300 nan 0.000 0.545 228 A N 0.515 123.456 122.820 0.203 0.000 1.972 228 A HA -0.205 4.110 4.320 -0.008 0.000 0.219 228 A C 2.021 179.670 177.584 0.109 0.000 1.169 228 A CA 1.982 54.103 52.037 0.140 0.000 0.635 228 A CB -0.581 18.466 19.000 0.079 0.000 0.810 228 A HN 0.459 nan 8.150 nan 0.000 0.446 229 D N -1.378 119.050 120.400 0.047 0.000 2.371 229 D HA -0.032 4.603 4.640 -0.008 0.000 0.221 229 D C 0.096 176.321 176.300 -0.125 0.000 0.986 229 D CA 0.080 54.035 54.000 -0.074 0.000 0.899 229 D CB -0.319 40.375 40.800 -0.176 0.000 0.902 229 D HN 0.411 nan 8.370 nan 0.000 0.530 230 F N 1.162 121.163 119.950 0.086 0.000 2.396 230 F HA 0.328 4.850 4.527 -0.009 0.000 0.343 230 F C 0.818 176.647 175.800 0.047 0.000 1.104 230 F CA -0.476 57.569 58.000 0.075 0.000 1.161 230 F CB 1.253 40.318 39.000 0.108 0.000 1.146 230 F HN -0.306 nan 8.300 nan 0.000 0.522 231 E N 1.898 122.240 120.200 0.235 0.000 2.224 231 E HA 0.374 4.719 4.350 -0.008 0.000 0.265 231 E C -1.373 175.288 176.600 0.103 0.000 0.878 231 E CA -0.787 55.689 56.400 0.128 0.000 0.759 231 E CB 2.436 32.182 29.700 0.076 0.000 1.164 231 E HN 0.233 nan 8.360 nan 0.000 0.414 232 V N 3.314 123.266 119.914 0.063 0.000 2.408 232 V HA 0.251 4.366 4.120 -0.008 0.000 0.267 232 V C 0.369 176.474 176.094 0.019 0.000 1.047 232 V CA -0.164 62.153 62.300 0.029 0.000 0.937 232 V CB 0.663 32.489 31.823 0.003 0.000 0.999 232 V HN 0.774 nan 8.190 nan 0.000 0.472 233 T N 0.908 115.470 114.554 0.014 0.000 2.908 233 T HA 0.509 4.854 4.350 -0.008 0.000 0.290 233 T C -0.235 174.462 174.700 -0.005 0.000 1.034 233 T CA -0.636 61.468 62.100 0.006 0.000 1.010 233 T CB 1.855 70.729 68.868 0.010 0.000 1.068 233 T HN 0.429 nan 8.240 nan 0.000 0.481 234 T N 2.432 116.981 114.554 -0.007 0.000 2.845 234 T HA 0.553 4.898 4.350 -0.008 0.000 0.288 234 T C -0.138 174.553 174.700 -0.015 0.000 0.980 234 T CA -0.417 61.675 62.100 -0.013 0.000 1.071 234 T CB 0.578 69.439 68.868 -0.012 0.000 0.941 234 T HN 0.535 nan 8.240 nan 0.000 0.487 235 L N 2.691 123.901 121.223 -0.021 0.000 2.448 235 L HA 0.627 4.962 4.340 -0.008 0.000 0.258 235 L C 1.686 178.543 176.870 -0.021 0.000 1.104 235 L CA 0.017 54.843 54.840 -0.024 0.000 0.800 235 L CB 0.449 42.488 42.059 -0.034 0.000 1.241 235 L HN 0.730 nan 8.230 nan 0.000 0.472 236 A N 0.044 122.851 122.820 -0.022 0.000 1.917 236 A HA -0.252 4.063 4.320 -0.008 0.000 0.219 236 A C 1.695 179.269 177.584 -0.018 0.000 1.182 236 A CA 2.212 54.238 52.037 -0.018 0.000 0.633 236 A CB -0.963 18.026 19.000 -0.019 0.000 0.819 236 A HN 0.937 nan 8.150 nan 0.000 0.448 237 D N -1.423 118.964 120.400 -0.021 0.000 2.203 237 D HA 0.008 4.643 4.640 -0.008 0.000 0.199 237 D C 1.611 177.900 176.300 -0.019 0.000 0.997 237 D CA 2.177 56.165 54.000 -0.020 0.000 0.863 237 D CB -0.333 40.452 40.800 -0.025 0.000 0.928 237 D HN 0.786 nan 8.370 nan 0.000 0.458 238 G N -0.857 107.931 108.800 -0.019 0.000 2.176 238 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.253 238 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.253 238 G C 0.550 175.438 174.900 -0.021 0.000 0.979 238 G CA 0.738 45.827 45.100 -0.018 0.000 0.641 238 G HN 0.605 nan 8.290 nan 0.000 0.530 239 T N -0.669 113.870 114.554 -0.025 0.000 2.889 239 T HA 0.615 4.960 4.350 -0.008 0.000 0.291 239 T C 0.164 174.845 174.700 -0.031 0.000 0.995 239 T CA -0.173 61.909 62.100 -0.029 0.000 1.092 239 T CB 1.957 70.807 68.868 -0.031 0.000 0.954 239 T HN 0.385 nan 8.240 nan 0.000 0.506 240 E N 0.926 121.106 120.200 -0.033 0.000 2.383 240 E HA 0.472 4.817 4.350 -0.008 0.000 0.264 240 E C 0.162 176.739 176.600 -0.038 0.000 1.050 240 E CA -0.842 55.538 56.400 -0.033 0.000 0.896 240 E CB 1.254 30.932 29.700 -0.037 0.000 0.982 240 E HN 0.698 nan 8.360 nan 0.000 0.424 241 V N -2.060 117.835 119.914 -0.031 0.000 3.130 241 V HA 0.910 5.025 4.120 -0.008 0.000 0.310 241 V C -0.970 175.119 176.094 -0.010 0.000 1.158 241 V CA -1.021 61.261 62.300 -0.031 0.000 1.029 241 V CB 1.783 33.590 31.823 -0.028 0.000 1.057 241 V HN 0.727 nan 8.190 nan 0.000 0.436 242 A N 1.618 124.437 122.820 -0.002 0.000 2.386 242 A HA 1.047 5.362 4.320 -0.008 0.000 0.311 242 A C -0.127 177.550 177.584 0.154 0.000 1.068 242 A CA -0.025 52.046 52.037 0.056 0.000 0.743 242 A CB 1.766 20.751 19.000 -0.025 0.000 1.258 242 A HN 2.082 nan 8.150 nan 0.000 0.429 243 T N -1.732 112.980 114.554 0.264 0.000 2.840 243 T HA 0.778 5.123 4.350 -0.008 0.000 0.317 243 T C -0.642 174.164 174.700 0.176 0.000 1.401 243 T CA -0.426 61.829 62.100 0.258 0.000 1.028 243 T CB 1.430 70.368 68.868 0.116 0.000 1.317 243 T HN 1.611 nan 8.240 nan 0.000 0.495 244 S N 0.751 116.433 115.700 -0.029 0.000 2.537 244 S HA 0.647 5.112 4.470 -0.008 0.000 0.270 244 S C -2.463 172.054 174.600 -0.139 0.000 1.142 244 S CA -1.182 56.864 58.200 -0.256 0.000 0.870 244 S CB 1.718 64.404 63.200 -0.856 0.000 1.112 244 S HN 0.726 nan 8.310 nan 0.000 0.466 245 P HA 0.267 nan 4.420 nan 0.000 0.263 245 P C -0.533 176.742 177.300 -0.042 0.000 1.386 245 P CA 0.221 63.293 63.100 -0.046 0.000 0.797 245 P CB -0.409 31.273 31.700 -0.030 0.000 1.381 246 L N 0.000 121.173 121.223 -0.083 0.000 2.949 246 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 246 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 246 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502