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 3gwc_1_E 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 ATSP 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 0.000 177.567 177.584 -0.029 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 E N 1.781 121.968 120.200 -0.022 0.000 2.301 3 E HA 0.532 4.883 4.350 0.001 0.000 0.275 3 E C -0.023 176.566 176.600 -0.019 0.000 1.030 3 E CA 0.718 57.109 56.400 -0.016 0.000 0.852 3 E CB 1.019 30.713 29.700 -0.011 0.000 1.060 3 E HN 0.617 nan 8.360 nan 0.000 0.401 4 T N 0.471 115.015 114.554 -0.015 0.000 2.902 4 T HA 0.784 5.134 4.350 0.001 0.000 0.283 4 T C -0.411 174.280 174.700 -0.016 0.000 1.009 4 T CA -0.935 61.155 62.100 -0.017 0.000 1.051 4 T CB 1.634 70.493 68.868 -0.014 0.000 0.999 4 T HN 0.399 nan 8.240 nan 0.000 0.474 5 A N 4.163 126.971 122.820 -0.020 0.000 2.304 5 A HA 0.761 5.081 4.320 0.001 0.000 0.314 5 A C -2.566 175.003 177.584 -0.025 0.000 1.187 5 A CA -1.834 50.190 52.037 -0.022 0.000 0.810 5 A CB 0.617 19.601 19.000 -0.027 0.000 1.183 5 A HN 0.756 nan 8.150 nan 0.000 0.487 6 P HA 0.343 nan 4.420 nan 0.000 0.279 6 P C -0.304 176.974 177.300 -0.037 0.000 1.252 6 P CA -0.579 62.505 63.100 -0.026 0.000 0.811 6 P CB 0.884 32.572 31.700 -0.021 0.000 1.035 7 L N 2.275 123.474 121.223 -0.040 0.000 2.499 7 L HA 0.197 4.537 4.340 0.001 0.000 0.273 7 L C 0.376 177.210 176.870 -0.060 0.000 1.195 7 L CA 0.710 55.518 54.840 -0.053 0.000 0.882 7 L CB -0.419 41.609 42.059 -0.051 0.000 1.133 7 L HN 0.439 nan 8.230 nan 0.000 0.483 8 R N 3.648 124.102 120.500 -0.077 0.000 2.574 8 R HA 0.708 5.048 4.340 0.001 0.000 0.288 8 R C -1.990 174.252 176.300 -0.098 0.000 1.004 8 R CA -0.691 55.366 56.100 -0.072 0.000 0.895 8 R CB 1.705 31.975 30.300 -0.050 0.000 1.191 8 R HN 0.517 nan 8.270 nan 0.000 0.444 9 V N 4.778 124.633 119.914 -0.098 0.000 2.407 9 V HA 0.361 4.482 4.120 0.001 0.000 0.291 9 V C -0.687 175.395 176.094 -0.020 0.000 1.018 9 V CA -0.662 61.559 62.300 -0.132 0.000 0.842 9 V CB 1.634 33.274 31.823 -0.305 0.000 0.996 9 V HN 0.764 nan 8.190 nan 0.000 0.426 10 Q N 3.866 123.734 119.800 0.113 0.000 2.333 10 Q HA 0.528 4.868 4.340 0.001 0.000 0.268 10 Q C -0.710 175.493 176.000 0.338 0.000 1.007 10 Q CA -0.656 55.263 55.803 0.194 0.000 0.810 10 Q CB 3.002 31.854 28.738 0.190 0.000 1.264 10 Q HN 0.688 nan 8.270 nan 0.000 0.452 11 L N 4.942 126.353 121.223 0.313 0.000 2.418 11 L HA 0.126 4.466 4.340 0.001 0.000 0.274 11 L C 0.611 177.502 176.870 0.035 0.000 1.135 11 L CA 0.392 55.316 54.840 0.139 0.000 0.870 11 L CB 0.330 42.420 42.059 0.051 0.000 1.154 11 L HN 0.800 nan 8.230 nan 0.000 0.462 12 I N 2.033 122.586 120.570 -0.027 0.000 4.323 12 I HA 0.589 4.759 4.170 0.001 0.000 0.328 12 I C 0.308 176.400 176.117 -0.041 0.000 1.310 12 I CA -0.082 61.213 61.300 -0.008 0.000 1.186 12 I CB 0.549 38.566 38.000 0.028 0.000 1.130 12 I HN 0.526 nan 8.210 nan 0.000 0.411 13 A N 1.955 124.723 122.820 -0.086 0.000 2.589 13 A HA 0.789 5.109 4.320 0.001 0.000 0.296 13 A C -1.121 176.419 177.584 -0.074 0.000 1.062 13 A CA -0.603 51.399 52.037 -0.059 0.000 0.686 13 A CB 1.518 20.495 19.000 -0.037 0.000 1.282 13 A HN 0.347 nan 8.150 nan 0.000 0.404 14 K N -0.054 120.332 120.400 -0.023 0.000 2.579 14 K HA 0.671 4.992 4.320 0.001 0.000 0.284 14 K C -0.978 175.645 176.600 0.037 0.000 0.990 14 K CA -0.722 55.571 56.287 0.010 0.000 0.880 14 K CB 1.106 33.621 32.500 0.025 0.000 1.488 14 K HN 0.425 nan 8.250 nan 0.000 0.425 15 T N 1.517 116.105 114.554 0.055 0.000 2.902 15 T HA 0.005 4.355 4.350 0.001 0.000 0.301 15 T C -0.545 174.214 174.700 0.097 0.000 1.012 15 T CA 0.385 62.525 62.100 0.067 0.000 1.151 15 T CB 0.298 69.198 68.868 0.054 0.000 0.946 15 T HN 0.500 nan 8.240 nan 0.000 0.542 16 D N 1.734 122.192 120.400 0.097 0.000 2.233 16 D HA 0.308 4.948 4.640 0.001 0.000 0.240 16 D C -1.196 175.206 176.300 0.169 0.000 1.074 16 D CA -0.773 53.293 54.000 0.110 0.000 0.838 16 D CB 0.510 41.343 40.800 0.056 0.000 1.124 16 D HN 0.283 nan 8.370 nan 0.000 0.475 17 F N 5.038 124.999 119.950 0.018 0.000 2.436 17 F HA 0.428 4.956 4.527 0.001 0.000 0.340 17 F C -1.383 174.408 175.800 -0.014 0.000 1.113 17 F CA -1.113 56.891 58.000 0.007 0.000 1.022 17 F CB 0.915 39.944 39.000 0.047 0.000 1.128 17 F HN 0.144 nan 8.300 nan 0.000 0.466 18 L N 6.911 127.646 121.223 -0.814 0.000 2.366 18 L HA 0.456 4.796 4.340 0.001 0.000 0.266 18 L C 0.283 176.548 176.870 -1.008 0.000 1.010 18 L CA -1.068 53.352 54.840 -0.700 0.000 0.879 18 L CB -0.030 41.821 42.059 -0.346 0.000 1.228 18 L HN 0.797 nan 8.230 nan 0.000 0.439 19 A N 5.748 127.949 122.820 -1.032 0.000 2.567 19 A HA 0.396 4.716 4.320 0.001 0.000 0.240 19 A C -1.761 175.586 177.584 -0.395 0.000 1.053 19 A CA -0.294 51.365 52.037 -0.631 0.000 0.755 19 A CB -0.662 18.243 19.000 -0.157 0.000 0.978 19 A HN 0.522 nan 8.150 nan 0.000 0.507 20 P HA 0.257 nan 4.420 nan 0.000 0.282 20 P C -2.167 175.051 177.300 -0.137 0.000 1.274 20 P CA -1.438 61.520 63.100 -0.236 0.000 0.770 20 P CB 0.698 32.262 31.700 -0.227 0.000 0.867 21 P HA -0.199 nan 4.420 nan 0.000 0.217 21 P C 0.559 177.819 177.300 -0.066 0.000 1.162 21 P CA 1.642 64.694 63.100 -0.080 0.000 0.901 21 P CB -0.005 31.653 31.700 -0.070 0.000 0.793 22 D N -1.213 119.147 120.400 -0.066 0.000 2.325 22 D HA 0.072 4.712 4.640 0.001 0.000 0.234 22 D C -0.179 176.065 176.300 -0.092 0.000 1.122 22 D CA 0.229 54.194 54.000 -0.058 0.000 0.850 22 D CB -0.023 40.753 40.800 -0.040 0.000 0.921 22 D HN 0.034 nan 8.370 nan 0.000 0.513 23 V N 3.091 122.921 119.914 -0.139 0.000 2.350 23 V HA 0.196 4.317 4.120 0.001 0.000 0.276 23 V C -1.922 174.067 176.094 -0.175 0.000 1.028 23 V CA -1.421 60.695 62.300 -0.307 0.000 0.860 23 V CB 1.765 33.284 31.823 -0.508 0.000 0.990 23 V HN -0.036 nan 8.190 nan 0.000 0.453 24 P HA 0.118 nan 4.420 nan 0.000 0.230 24 P C -0.872 176.549 177.300 0.202 0.000 1.791 24 P CA 0.122 63.248 63.100 0.044 0.000 1.020 24 P CB -0.230 31.517 31.700 0.078 0.000 1.977 25 W N 1.724 123.008 121.300 -0.026 0.000 3.127 25 W HA 0.588 5.248 4.660 0.001 0.000 0.330 25 W C -1.739 174.831 176.519 0.086 0.000 1.187 25 W CA -0.324 57.081 57.345 0.099 0.000 1.198 25 W CB 2.046 31.642 29.460 0.226 0.000 1.408 25 W HN -0.052 nan 8.180 nan 0.000 0.529 26 T N 2.988 116.979 114.554 -0.938 0.000 2.843 26 T HA 0.699 5.049 4.350 0.001 0.000 0.302 26 T C -1.551 172.467 174.700 -1.136 0.000 1.232 26 T CA -0.191 61.317 62.100 -0.987 0.000 1.009 26 T CB 1.814 70.441 68.868 -0.401 0.000 1.254 26 T HN 0.604 nan 8.240 nan 0.000 0.504 27 T N 0.820 114.926 114.554 -0.747 0.000 2.830 27 T HA 0.367 4.717 4.350 0.001 0.000 0.322 27 T C -1.603 173.001 174.700 -0.161 0.000 1.501 27 T CA -0.546 61.330 62.100 -0.373 0.000 1.036 27 T CB 1.317 70.056 68.868 -0.214 0.000 1.379 27 T HN 0.727 nan 8.240 nan 0.000 0.493 28 D N 1.807 122.173 120.400 -0.057 0.000 2.994 28 D HA 0.524 5.164 4.640 0.001 0.000 0.240 28 D C 0.009 176.326 176.300 0.028 0.000 1.195 28 D CA -0.310 53.682 54.000 -0.014 0.000 0.957 28 D CB -0.406 40.395 40.800 0.002 0.000 1.105 28 D HN 0.803 nan 8.370 nan 0.000 0.477 29 A N 0.947 123.790 122.820 0.038 0.000 2.549 29 A HA 0.522 4.843 4.320 0.001 0.000 0.291 29 A C -1.623 176.028 177.584 0.113 0.000 1.034 29 A CA -0.806 51.280 52.037 0.081 0.000 0.655 29 A CB 1.201 20.265 19.000 0.106 0.000 1.299 29 A HN 0.330 nan 8.150 nan 0.000 0.427 30 D N -0.591 119.890 120.400 0.134 0.000 2.758 30 D HA 0.794 5.434 4.640 0.001 0.000 0.262 30 D C 0.810 177.222 176.300 0.188 0.000 1.113 30 D CA 0.417 54.535 54.000 0.196 0.000 1.114 30 D CB 0.180 41.077 40.800 0.162 0.000 1.363 30 D HN 2.134 nan 8.370 nan 0.000 0.617 31 G N -1.216 107.727 108.800 0.237 0.000 2.575 31 G HA2 -0.099 3.861 3.960 0.001 0.000 0.267 31 G HA3 -0.099 3.861 3.960 0.001 0.000 0.267 31 G C 1.022 176.006 174.900 0.140 0.000 1.264 31 G CA 1.031 46.250 45.100 0.199 0.000 0.935 31 G HN 1.214 nan 8.290 nan 0.000 0.568 32 G N 0.291 109.176 108.800 0.142 0.000 2.442 32 G HA2 0.065 4.025 3.960 0.001 0.000 0.219 32 G HA3 0.065 4.025 3.960 0.001 0.000 0.219 32 G C 0.153 175.137 174.900 0.140 0.000 1.141 32 G CA 2.214 47.368 45.100 0.089 0.000 0.763 32 G HN 0.693 nan 8.290 nan 0.000 0.554 33 P HA 0.007 nan 4.420 nan 0.000 0.218 33 P C 2.106 179.477 177.300 0.118 0.000 1.149 33 P CA 1.773 65.017 63.100 0.239 0.000 0.817 33 P CB -0.058 31.774 31.700 0.221 0.000 0.785 34 A N -0.477 122.348 122.820 0.008 0.000 1.897 34 A HA -0.139 4.182 4.320 0.001 0.000 0.215 34 A C 2.095 179.377 177.584 -0.502 0.000 1.181 34 A CA 1.231 53.217 52.037 -0.086 0.000 0.620 34 A CB -1.657 17.333 19.000 -0.017 0.000 0.821 34 A HN 0.148 nan 8.150 nan 0.000 0.443 35 L N 0.227 120.910 121.223 -0.899 0.000 2.013 35 L HA -0.154 4.186 4.340 0.001 0.000 0.212 35 L C 2.340 179.094 176.870 -0.193 0.000 1.073 35 L CA 2.161 56.547 54.840 -0.757 0.000 0.753 35 L CB -0.723 41.154 42.059 -0.302 0.000 0.890 35 L HN 0.149 nan 8.230 nan 0.000 0.432 36 V N 0.075 119.964 119.914 -0.040 0.000 2.287 36 V HA -0.324 3.796 4.120 0.001 0.000 0.248 36 V C 2.641 178.814 176.094 0.131 0.000 1.053 36 V CA 2.096 64.465 62.300 0.115 0.000 1.027 36 V CB -0.727 31.226 31.823 0.217 0.000 0.646 36 V HN 0.695 nan 8.190 nan 0.000 0.447 37 E N -0.347 119.915 120.200 0.103 0.000 2.077 37 E HA -0.274 4.077 4.350 0.001 0.000 0.193 37 E C 2.154 178.589 176.600 -0.275 0.000 0.989 37 E CA 1.608 57.999 56.400 -0.015 0.000 0.800 37 E CB -0.292 29.426 29.700 0.031 0.000 0.746 37 E HN 0.538 nan 8.360 nan 0.000 0.452 38 F N 1.426 121.102 119.950 -0.457 0.000 2.069 38 F HA -0.212 4.315 4.527 0.001 0.000 0.298 38 F C 2.185 177.839 175.800 -0.243 0.000 1.113 38 F CA 1.985 59.637 58.000 -0.581 0.000 1.214 38 F CB -0.638 38.076 39.000 -0.477 0.000 0.978 38 F HN 0.133 nan 8.300 nan 0.000 0.474 39 A N 0.375 123.151 122.820 -0.073 0.000 1.883 39 A HA -0.126 4.195 4.320 0.001 0.000 0.217 39 A C 2.510 180.026 177.584 -0.113 0.000 1.186 39 A CA 1.940 53.892 52.037 -0.140 0.000 0.624 39 A CB -1.882 16.985 19.000 -0.221 0.000 0.822 39 A HN 0.548 nan 8.150 nan 0.000 0.444 40 G N -0.718 108.092 108.800 0.016 0.000 2.440 40 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 40 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 40 G C 1.736 176.667 174.900 0.052 0.000 1.154 40 G CA 0.929 46.131 45.100 0.169 0.000 0.767 40 G HN 0.584 nan 8.290 nan 0.000 0.552 41 R N 0.414 120.740 120.500 -0.290 0.000 2.189 41 R HA 0.161 4.502 4.340 0.001 0.000 0.218 41 R C 2.868 178.624 176.300 -0.907 0.000 1.074 41 R CA 0.694 56.432 56.100 -0.604 0.000 0.991 41 R CB -0.184 29.572 30.300 -0.906 0.000 0.883 41 R HN 0.357 nan 8.270 nan 0.000 0.457 42 A N 0.524 122.895 122.820 -0.748 0.000 2.015 42 A HA -0.137 4.183 4.320 0.001 0.000 0.219 42 A C 2.193 179.600 177.584 -0.296 0.000 1.163 42 A CA 1.041 52.759 52.037 -0.531 0.000 0.646 42 A CB -0.511 18.304 19.000 -0.308 0.000 0.806 42 A HN 0.411 nan 8.150 nan 0.000 0.448 43 C N -2.378 116.806 119.300 -0.194 0.000 2.432 43 C HA -0.023 4.437 4.460 0.001 0.000 0.280 43 C C 1.910 176.690 174.990 -0.349 0.000 1.353 43 C CA 0.682 59.569 59.018 -0.218 0.000 1.766 43 C CB -1.526 26.097 27.740 -0.194 0.000 1.924 43 C HN 0.726 nan 8.230 nan 0.000 0.509 44 Y N -0.836 119.304 120.300 -0.266 0.000 2.481 44 Y HA 0.176 4.726 4.550 0.001 0.000 0.247 44 Y C 1.038 176.725 175.900 -0.356 0.000 1.151 44 Y CA -0.201 57.753 58.100 -0.242 0.000 1.238 44 Y CB -0.458 37.888 38.460 -0.191 0.000 1.179 44 Y HN 0.170 nan 8.280 nan 0.000 0.524 45 Q N 0.663 120.200 119.800 -0.438 0.000 2.435 45 Q HA -0.190 4.151 4.340 0.001 0.000 0.312 45 Q C 0.223 175.728 176.000 -0.826 0.000 1.333 45 Q CA 1.096 56.424 55.803 -0.791 0.000 0.883 45 Q CB -2.080 26.499 28.738 -0.265 0.000 1.170 45 Q HN 0.534 nan 8.270 nan 0.000 0.443 46 S N -2.577 112.630 115.700 -0.820 0.000 3.266 46 S HA 0.270 4.740 4.470 0.001 0.000 0.209 46 S C 0.756 175.153 174.600 -0.338 0.000 1.409 46 S CA -0.806 57.137 58.200 -0.427 0.000 1.179 46 S CB -0.429 62.601 63.200 -0.284 0.000 1.218 46 S HN 0.445 nan 8.310 nan 0.000 0.514 47 W N 1.935 123.245 121.300 0.015 0.000 2.443 47 W HA 0.036 4.696 4.660 0.001 0.000 0.296 47 W C 1.292 177.928 176.519 0.195 0.000 1.202 47 W CA 0.121 57.530 57.345 0.107 0.000 1.312 47 W CB -0.313 29.220 29.460 0.121 0.000 1.120 47 W HN 0.582 nan 8.180 nan 0.000 0.536 48 S N 1.805 117.697 115.700 0.321 0.000 2.429 48 S HA 0.198 4.668 4.470 0.001 0.000 0.292 48 S C -0.208 174.479 174.600 0.145 0.000 1.183 48 S CA -0.546 57.776 58.200 0.205 0.000 1.088 48 S CB 0.209 63.492 63.200 0.139 0.000 1.018 48 S HN 0.103 nan 8.310 nan 0.000 0.511 49 K N 4.383 124.874 120.400 0.151 0.000 2.165 49 K HA 0.154 4.475 4.320 0.001 0.000 0.270 49 K C -1.898 174.736 176.600 0.057 0.000 1.091 49 K CA -1.052 55.302 56.287 0.112 0.000 1.019 49 K CB -0.058 32.515 32.500 0.121 0.000 1.101 49 K HN 0.546 nan 8.250 nan 0.000 0.397 50 P HA 0.087 nan 4.420 nan 0.000 0.236 50 P C -1.092 176.200 177.300 -0.014 0.000 1.749 50 P CA -0.113 62.991 63.100 0.008 0.000 0.994 50 P CB 0.174 31.873 31.700 -0.001 0.000 1.599 51 N N 0.962 119.655 118.700 -0.012 0.000 2.752 51 N HA 0.161 4.901 4.740 0.001 0.000 0.268 51 N C -2.538 172.960 175.510 -0.021 0.000 1.190 51 N CA -1.342 51.687 53.050 -0.036 0.000 0.897 51 N CB 1.652 40.090 38.487 -0.082 0.000 1.515 51 N HN -0.244 nan 8.380 nan 0.000 0.567 52 P HA -0.018 nan 4.420 nan 0.000 0.223 52 P C 1.288 178.581 177.300 -0.013 0.000 1.151 52 P CA 1.310 64.406 63.100 -0.006 0.000 0.787 52 P CB 0.365 32.062 31.700 -0.006 0.000 0.788 53 K N 0.076 120.454 120.400 -0.037 0.000 2.057 53 K HA -0.104 4.216 4.320 0.001 0.000 0.207 53 K C 1.700 178.271 176.600 -0.049 0.000 1.049 53 K CA 2.177 58.434 56.287 -0.051 0.000 0.931 53 K CB -2.041 30.407 32.500 -0.087 0.000 0.714 53 K HN 0.446 nan 8.250 nan 0.000 0.440 54 T N -3.801 110.719 114.554 -0.057 0.000 3.293 54 T HA 0.647 4.997 4.350 0.001 0.000 0.276 54 T C 1.404 176.167 174.700 0.106 0.000 1.003 54 T CA 0.393 62.495 62.100 0.003 0.000 0.916 54 T CB 0.701 69.499 68.868 -0.117 0.000 1.134 54 T HN 0.322 nan 8.240 nan 0.000 0.530 55 A N 1.652 124.511 122.820 0.065 0.000 2.081 55 A HA 0.316 4.636 4.320 0.001 0.000 0.214 55 A C 1.552 179.182 177.584 0.077 0.000 1.158 55 A CA 0.562 52.640 52.037 0.069 0.000 0.724 55 A CB -0.487 18.535 19.000 0.036 0.000 0.826 55 A HN 0.699 nan 8.150 nan 0.000 0.463 56 T N -3.187 111.416 114.554 0.081 0.000 2.847 56 T HA 0.194 4.545 4.350 0.001 0.000 0.279 56 T C 0.991 175.772 174.700 0.134 0.000 0.984 56 T CA -0.129 62.020 62.100 0.081 0.000 0.988 56 T CB 1.011 69.917 68.868 0.064 0.000 1.040 56 T HN 0.276 nan 8.240 nan 0.000 0.528 57 N N 0.570 119.348 118.700 0.129 0.000 2.058 57 N HA -0.189 4.551 4.740 0.001 0.000 0.191 57 N C 2.172 177.797 175.510 0.191 0.000 1.037 57 N CA 1.383 54.541 53.050 0.180 0.000 0.848 57 N CB -0.507 38.072 38.487 0.153 0.000 1.021 57 N HN 0.776 nan 8.380 nan 0.000 0.422 58 A N 0.581 123.481 122.820 0.135 0.000 1.917 58 A HA -0.103 4.217 4.320 0.001 0.000 0.219 58 A C 2.331 179.979 177.584 0.108 0.000 1.182 58 A CA 2.163 54.268 52.037 0.112 0.000 0.633 58 A CB -1.433 17.616 19.000 0.082 0.000 0.819 58 A HN 0.525 nan 8.150 nan 0.000 0.448 59 G N -2.377 106.487 108.800 0.107 0.000 2.422 59 G HA2 -0.222 3.739 3.960 0.001 0.000 0.218 59 G HA3 -0.222 3.739 3.960 0.001 0.000 0.218 59 G C 1.536 176.500 174.900 0.105 0.000 1.140 59 G CA 1.191 46.340 45.100 0.082 0.000 0.775 59 G HN 0.580 nan 8.290 nan 0.000 0.545 60 Y N 0.956 121.286 120.300 0.051 0.000 2.200 60 Y HA 0.053 4.603 4.550 0.001 0.000 0.290 60 Y C 2.578 178.524 175.900 0.077 0.000 1.137 60 Y CA 1.183 59.320 58.100 0.061 0.000 1.163 60 Y CB -0.091 38.418 38.460 0.082 0.000 0.988 60 Y HN 0.087 nan 8.280 nan 0.000 0.518 61 L N -0.470 120.855 121.223 0.169 0.000 2.056 61 L HA -0.204 4.137 4.340 0.001 0.000 0.207 61 L C 2.955 179.817 176.870 -0.012 0.000 1.078 61 L CA 1.465 56.358 54.840 0.088 0.000 0.749 61 L CB -1.032 41.114 42.059 0.146 0.000 0.901 61 L HN 0.185 nan 8.230 nan 0.000 0.433 62 R N -0.242 120.263 120.500 0.009 0.000 2.105 62 R HA -0.268 4.073 4.340 0.001 0.000 0.239 62 R C 1.974 178.235 176.300 -0.065 0.000 1.135 62 R CA 2.144 58.233 56.100 -0.018 0.000 0.967 62 R CB -1.920 28.385 30.300 0.008 0.000 0.861 62 R HN 0.543 nan 8.270 nan 0.000 0.442 63 H N 0.140 119.086 119.070 -0.208 0.000 2.357 63 H HA 0.132 4.688 4.556 0.001 0.000 0.301 63 H C 2.030 177.115 175.328 -0.405 0.000 1.082 63 H CA 1.778 57.644 56.048 -0.304 0.000 1.342 63 H CB -0.153 29.384 29.762 -0.375 0.000 1.389 63 H HN 0.400 nan 8.280 nan 0.000 0.511 64 I N 0.065 120.337 120.570 -0.496 0.000 2.151 64 I HA -0.300 3.871 4.170 0.001 0.000 0.243 64 I C 1.903 177.736 176.117 -0.473 0.000 1.080 64 I CA 1.070 62.057 61.300 -0.521 0.000 1.339 64 I CB -0.245 37.602 38.000 -0.255 0.000 1.039 64 I HN 0.335 nan 8.210 nan 0.000 0.409 65 I N 0.569 120.970 120.570 -0.283 0.000 2.179 65 I HA -0.298 3.873 4.170 0.001 0.000 0.242 65 I C 2.147 178.104 176.117 -0.268 0.000 1.088 65 I CA 1.828 63.018 61.300 -0.183 0.000 1.357 65 I CB -1.454 36.547 38.000 0.002 0.000 1.051 65 I HN 0.240 nan 8.210 nan 0.000 0.409 66 D N 0.559 120.806 120.400 -0.255 0.000 2.106 66 D HA -0.185 4.456 4.640 0.001 0.000 0.191 66 D C 2.150 178.258 176.300 -0.319 0.000 0.997 66 D CA 1.260 55.119 54.000 -0.236 0.000 0.834 66 D CB -0.067 40.614 40.800 -0.199 0.000 0.956 66 D HN 0.103 nan 8.370 nan 0.000 0.448 67 V N -0.530 119.065 119.914 -0.531 0.000 3.510 67 V HA 0.160 4.281 4.120 0.001 0.000 0.270 67 V C 1.075 176.970 176.094 -0.332 0.000 1.201 67 V CA 1.106 63.108 62.300 -0.496 0.000 1.166 67 V CB -0.575 30.733 31.823 -0.858 0.000 0.825 67 V HN 0.486 nan 8.190 nan 0.000 0.484 68 G N 0.559 109.036 108.800 -0.538 0.000 2.246 68 G HA2 -0.282 3.679 3.960 0.001 0.000 0.273 68 G HA3 -0.282 3.679 3.960 0.001 0.000 0.273 68 G C 0.090 174.565 174.900 -0.708 0.000 1.055 68 G CA 0.478 45.045 45.100 -0.889 0.000 0.851 68 G HN 0.724 nan 8.290 nan 0.000 0.500 69 H N -0.528 118.109 119.070 -0.721 0.000 2.640 69 H HA 0.308 4.864 4.556 0.001 0.000 0.220 69 H C 1.215 176.395 175.328 -0.248 0.000 1.852 69 H CA -0.630 55.197 56.048 -0.369 0.000 1.275 69 H CB -0.116 29.507 29.762 -0.231 0.000 1.675 69 H HN 0.471 nan 8.280 nan 0.000 0.523 70 F N 0.565 120.556 119.950 0.069 0.000 2.365 70 F HA -0.203 4.325 4.527 0.001 0.000 0.300 70 F C 2.713 178.531 175.800 0.029 0.000 1.090 70 F CA 0.552 58.578 58.000 0.043 0.000 1.408 70 F CB 0.208 39.222 39.000 0.024 0.000 1.060 70 F HN 0.407 nan 8.300 nan 0.000 0.534 71 S N -0.215 115.577 115.700 0.153 0.000 2.419 71 S HA -0.134 4.336 4.470 0.001 0.000 0.233 71 S C 1.876 176.515 174.600 0.065 0.000 1.016 71 S CA 1.186 59.424 58.200 0.063 0.000 0.974 71 S CB -1.066 62.143 63.200 0.014 0.000 0.786 71 S HN 0.182 nan 8.310 nan 0.000 0.492 72 V N 2.117 122.115 119.914 0.141 0.000 2.594 72 V HA -0.057 4.063 4.120 0.001 0.000 0.253 72 V C 2.358 178.597 176.094 0.241 0.000 1.069 72 V CA 1.381 63.819 62.300 0.230 0.000 1.082 72 V CB -0.969 30.990 31.823 0.226 0.000 0.680 72 V HN 0.504 nan 8.190 nan 0.000 0.469 73 L N -0.229 121.116 121.223 0.204 0.000 2.362 73 L HA -0.113 4.227 4.340 0.001 0.000 0.219 73 L C 2.337 179.279 176.870 0.121 0.000 1.134 73 L CA 1.109 56.089 54.840 0.233 0.000 0.807 73 L CB -0.598 41.639 42.059 0.297 0.000 0.927 73 L HN 0.400 nan 8.230 nan 0.000 0.447 74 E N -0.873 119.326 120.200 -0.001 0.000 2.347 74 E HA -0.155 4.196 4.350 0.001 0.000 0.196 74 E C 1.779 178.268 176.600 -0.186 0.000 1.008 74 E CA 0.379 56.712 56.400 -0.112 0.000 0.852 74 E CB 0.037 29.615 29.700 -0.204 0.000 0.783 74 E HN 0.570 nan 8.360 nan 0.000 0.505 75 H N -0.062 119.002 119.070 -0.009 0.000 2.495 75 H HA 0.139 4.695 4.556 0.001 0.000 0.287 75 H C 0.674 175.948 175.328 -0.089 0.000 1.033 75 H CA 0.792 56.830 56.048 -0.018 0.000 1.307 75 H CB 0.178 29.954 29.762 0.023 0.000 1.401 75 H HN 0.054 nan 8.280 nan 0.000 0.555 76 A N 1.300 124.026 122.820 -0.157 0.000 2.312 76 A HA 0.515 4.836 4.320 0.001 0.000 0.328 76 A C 0.130 177.488 177.584 -0.376 0.000 1.158 76 A CA -0.289 51.520 52.037 -0.381 0.000 0.821 76 A CB 0.940 19.440 19.000 -0.832 0.000 1.170 76 A HN 0.286 nan 8.150 nan 0.000 0.490 77 S N 0.118 115.731 115.700 -0.145 0.000 2.599 77 S HA 0.811 5.282 4.470 0.001 0.000 0.287 77 S C -0.988 173.695 174.600 0.138 0.000 1.105 77 S CA -0.658 57.583 58.200 0.068 0.000 0.899 77 S CB 1.547 64.791 63.200 0.072 0.000 1.100 77 S HN 0.942 nan 8.310 nan 0.000 0.482 78 V N 1.459 121.517 119.914 0.240 0.000 2.709 78 V HA 0.690 4.810 4.120 0.001 0.000 0.308 78 V C -0.457 175.615 176.094 -0.036 0.000 1.062 78 V CA -0.569 61.730 62.300 -0.002 0.000 0.901 78 V CB 2.138 33.828 31.823 -0.222 0.000 1.003 78 V HN 1.031 nan 8.190 nan 0.000 0.425 79 S N 3.514 119.081 115.700 -0.222 0.000 2.501 79 S HA 0.829 5.300 4.470 0.001 0.000 0.301 79 S C -0.994 173.385 174.600 -0.368 0.000 1.096 79 S CA -0.379 57.723 58.200 -0.162 0.000 1.063 79 S CB 1.292 64.461 63.200 -0.052 0.000 1.042 79 S HN 0.460 nan 8.310 nan 0.000 0.494 80 F N 1.286 121.286 119.950 0.082 0.000 2.546 80 F HA 0.451 4.979 4.527 0.001 0.000 0.320 80 F C -0.637 175.246 175.800 0.137 0.000 1.076 80 F CA -1.013 57.021 58.000 0.057 0.000 0.928 80 F CB 1.240 40.233 39.000 -0.011 0.000 1.189 80 F HN 0.531 nan 8.300 nan 0.000 0.465 81 Y N 3.873 124.298 120.300 0.207 0.000 2.335 81 Y HA 0.668 5.218 4.550 0.001 0.000 0.339 81 Y C -0.955 175.007 175.900 0.102 0.000 0.987 81 Y CA -1.450 56.724 58.100 0.123 0.000 1.140 81 Y CB 0.587 39.094 38.460 0.078 0.000 1.173 81 Y HN 0.386 nan 8.280 nan 0.000 0.486 82 I N 6.550 126.956 120.570 -0.274 0.000 2.406 82 I HA 0.431 4.602 4.170 0.001 0.000 0.290 82 I C -0.210 175.649 176.117 -0.431 0.000 0.999 82 I CA -0.557 60.584 61.300 -0.265 0.000 1.124 82 I CB 1.910 39.845 38.000 -0.107 0.000 1.289 82 I HN 0.672 nan 8.210 nan 0.000 0.441 83 T N 0.705 115.054 114.554 -0.342 0.000 2.907 83 T HA 0.664 5.014 4.350 0.001 0.000 0.290 83 T C 0.599 175.215 174.700 -0.139 0.000 1.066 83 T CA -0.279 61.660 62.100 -0.269 0.000 1.012 83 T CB 1.767 70.478 68.868 -0.260 0.000 1.184 83 T HN 1.046 nan 8.240 nan 0.000 0.522 84 G N 0.523 109.266 108.800 -0.096 0.000 2.246 84 G HA2 -0.184 3.776 3.960 0.001 0.000 0.273 84 G HA3 -0.184 3.776 3.960 0.001 0.000 0.273 84 G C -0.194 174.675 174.900 -0.052 0.000 1.055 84 G CA 0.375 45.438 45.100 -0.062 0.000 0.851 84 G HN 1.200 nan 8.290 nan 0.000 0.500 85 I N 0.649 121.189 120.570 -0.051 0.000 2.474 85 I HA 0.679 4.849 4.170 0.001 0.000 0.294 85 I C 0.745 176.850 176.117 -0.020 0.000 1.005 85 I CA -0.444 60.840 61.300 -0.028 0.000 1.113 85 I CB 1.687 39.672 38.000 -0.024 0.000 1.289 85 I HN 0.358 nan 8.210 nan 0.000 0.436 86 S N 6.756 122.452 115.700 -0.007 0.000 2.624 86 S HA 0.379 4.849 4.470 0.001 0.000 0.263 86 S C 1.101 175.704 174.600 0.005 0.000 1.287 86 S CA -0.638 57.559 58.200 -0.004 0.000 0.990 86 S CB 1.457 64.657 63.200 0.001 0.000 0.950 86 S HN 0.726 nan 8.310 nan 0.000 0.561 87 R N 0.984 121.488 120.500 0.005 0.000 2.120 87 R HA -0.066 4.275 4.340 0.001 0.000 0.234 87 R C 2.642 178.977 176.300 0.059 0.000 1.123 87 R CA 1.552 57.664 56.100 0.019 0.000 0.975 87 R CB -1.294 29.014 30.300 0.014 0.000 0.866 87 R HN 0.926 nan 8.270 nan 0.000 0.446 88 S N -0.367 115.364 115.700 0.050 0.000 2.406 88 S HA -0.141 4.330 4.470 0.001 0.000 0.228 88 S C 2.353 176.997 174.600 0.073 0.000 1.020 88 S CA 1.058 59.294 58.200 0.060 0.000 0.965 88 S CB -0.623 62.589 63.200 0.020 0.000 0.798 88 S HN 0.426 nan 8.310 nan 0.000 0.488 89 C N 2.808 122.142 119.300 0.058 0.000 2.466 89 C HA -0.013 4.447 4.460 0.001 0.000 0.278 89 C C 3.224 178.266 174.990 0.088 0.000 1.288 89 C CA 1.600 60.661 59.018 0.072 0.000 1.722 89 C CB -1.638 26.136 27.740 0.057 0.000 2.017 89 C HN 0.828 nan 8.230 nan 0.000 0.488 90 T N -2.440 112.148 114.554 0.055 0.000 2.867 90 T HA -0.215 4.136 4.350 0.001 0.000 0.268 90 T C 1.863 176.571 174.700 0.013 0.000 1.057 90 T CA 1.756 63.864 62.100 0.013 0.000 1.136 90 T CB -0.896 67.951 68.868 -0.036 0.000 0.874 90 T HN 0.676 nan 8.240 nan 0.000 0.466 91 H N 1.891 120.943 119.070 -0.029 0.000 2.422 91 H HA -0.002 4.554 4.556 0.001 0.000 0.298 91 H C 2.040 177.357 175.328 -0.018 0.000 1.098 91 H CA 1.750 57.778 56.048 -0.033 0.000 1.315 91 H CB -0.003 29.745 29.762 -0.023 0.000 1.382 91 H HN 0.669 nan 8.280 nan 0.000 0.523 92 E N -0.376 119.931 120.200 0.178 0.000 2.042 92 E HA -0.100 4.250 4.350 0.001 0.000 0.189 92 E C 2.321 179.026 176.600 0.174 0.000 0.974 92 E CA 0.469 56.956 56.400 0.144 0.000 0.806 92 E CB -0.119 29.660 29.700 0.130 0.000 0.769 92 E HN 0.165 nan 8.360 nan 0.000 0.451 93 L N 2.241 123.591 121.223 0.212 0.000 2.021 93 L HA -0.200 4.140 4.340 0.001 0.000 0.215 93 L C 2.241 179.242 176.870 0.219 0.000 1.074 93 L CA 1.762 56.789 54.840 0.312 0.000 0.760 93 L CB -0.538 41.635 42.059 0.190 0.000 0.889 93 L HN 0.257 nan 8.230 nan 0.000 0.433 94 I N -3.913 116.602 120.570 -0.091 0.000 3.444 94 I HA -0.047 4.123 4.170 0.001 0.000 0.287 94 I C 1.887 177.971 176.117 -0.055 0.000 1.302 94 I CA 0.377 61.479 61.300 -0.329 0.000 1.368 94 I CB -0.543 37.088 38.000 -0.614 0.000 1.048 94 I HN 0.126 nan 8.210 nan 0.000 0.487 95 R N 0.975 121.464 120.500 -0.018 0.000 2.193 95 R HA -0.018 4.323 4.340 0.001 0.000 0.229 95 R C 0.318 176.540 176.300 -0.130 0.000 1.110 95 R CA 0.585 56.640 56.100 -0.074 0.000 0.988 95 R CB -0.905 29.328 30.300 -0.112 0.000 0.871 95 R HN 0.557 nan 8.270 nan 0.000 0.458 96 H N 1.099 120.247 119.070 0.130 0.000 3.017 96 H HA 0.111 4.667 4.556 0.001 0.000 0.276 96 H C 0.939 176.291 175.328 0.040 0.000 1.062 96 H CA 0.212 56.297 56.048 0.061 0.000 1.486 96 H CB 0.599 30.352 29.762 -0.015 0.000 1.507 96 H HN -0.028 nan 8.280 nan 0.000 0.508 97 R N 1.341 121.837 120.500 -0.006 0.000 2.297 97 R HA 0.013 4.354 4.340 0.001 0.000 0.197 97 R C 0.499 176.619 176.300 -0.299 0.000 0.943 97 R CA 0.277 56.307 56.100 -0.117 0.000 1.038 97 R CB 0.448 30.626 30.300 -0.205 0.000 0.957 97 R HN 0.569 nan 8.270 nan 0.000 0.484 98 H N -0.545 118.451 119.070 -0.124 0.000 2.524 98 H HA 0.152 4.708 4.556 0.001 0.000 0.299 98 H C -0.546 174.662 175.328 -0.201 0.000 1.074 98 H CA 0.071 56.021 56.048 -0.163 0.000 1.115 98 H CB 0.142 29.797 29.762 -0.178 0.000 1.522 98 H HN -0.054 nan 8.280 nan 0.000 0.543 99 F N 0.217 120.042 119.950 -0.209 0.000 2.497 99 F HA 0.396 4.923 4.527 0.001 0.000 0.331 99 F C 0.814 176.226 175.800 -0.648 0.000 1.060 99 F CA -1.275 56.407 58.000 -0.528 0.000 0.989 99 F CB 1.575 40.084 39.000 -0.818 0.000 1.245 99 F HN -0.284 nan 8.300 nan 0.000 0.486 100 S N 0.565 115.992 115.700 -0.455 0.000 2.501 100 S HA 0.715 5.185 4.470 0.001 0.000 0.301 100 S C -1.586 172.691 174.600 -0.539 0.000 1.096 100 S CA -0.495 57.471 58.200 -0.389 0.000 1.063 100 S CB 1.002 64.114 63.200 -0.148 0.000 1.042 100 S HN 0.381 nan 8.310 nan 0.000 0.494 101 Y N 0.178 120.499 120.300 0.034 0.000 2.512 101 Y HA 0.568 5.118 4.550 0.001 0.000 0.348 101 Y C 0.070 175.993 175.900 0.039 0.000 0.990 101 Y CA -0.887 57.231 58.100 0.030 0.000 1.033 101 Y CB 2.102 40.582 38.460 0.034 0.000 1.259 101 Y HN 0.488 nan 8.280 nan 0.000 0.461 102 S N 2.317 118.145 115.700 0.214 0.000 2.672 102 S HA 0.397 4.867 4.470 0.001 0.000 0.291 102 S C -1.310 173.386 174.600 0.159 0.000 1.145 102 S CA -0.876 57.418 58.200 0.156 0.000 1.013 102 S CB 1.601 64.869 63.200 0.112 0.000 1.017 102 S HN 0.635 nan 8.310 nan 0.000 0.487 103 Q N 2.871 122.748 119.800 0.128 0.000 2.375 103 Q HA 0.550 4.890 4.340 0.001 0.000 0.271 103 Q C -0.922 175.139 176.000 0.100 0.000 1.074 103 Q CA -0.887 54.978 55.803 0.103 0.000 0.808 103 Q CB 1.517 30.283 28.738 0.047 0.000 1.327 103 Q HN 0.760 nan 8.270 nan 0.000 0.441 104 L N 2.873 124.156 121.223 0.100 0.000 2.640 104 L HA 0.015 4.355 4.340 0.001 0.000 0.280 104 L C -0.514 176.404 176.870 0.079 0.000 1.229 104 L CA 0.523 55.421 54.840 0.096 0.000 0.919 104 L CB 0.667 42.772 42.059 0.077 0.000 1.168 104 L HN 0.663 nan 8.230 nan 0.000 0.496 105 S N 4.001 119.771 115.700 0.116 0.000 2.438 105 S HA 0.223 4.693 4.470 0.001 0.000 0.293 105 S C 0.676 175.303 174.600 0.044 0.000 1.141 105 S CA -0.586 57.667 58.200 0.089 0.000 1.080 105 S CB 1.547 64.876 63.200 0.215 0.000 0.978 105 S HN 0.868 nan 8.310 nan 0.000 0.479 106 Q N 3.351 123.145 119.800 -0.011 0.000 2.297 106 Q HA -0.003 4.337 4.340 0.001 0.000 0.204 106 Q C 1.898 177.883 176.000 -0.025 0.000 0.962 106 Q CA 0.949 56.748 55.803 -0.006 0.000 0.879 106 Q CB 0.055 28.784 28.738 -0.014 0.000 0.947 106 Q HN 0.685 nan 8.270 nan 0.000 0.462 107 R N -0.667 119.740 120.500 -0.156 0.000 2.115 107 R HA -0.117 4.223 4.340 0.001 0.000 0.230 107 R C 1.003 177.162 176.300 -0.235 0.000 1.111 107 R CA 1.149 57.074 56.100 -0.291 0.000 0.976 107 R CB 0.138 30.073 30.300 -0.609 0.000 0.870 107 R HN 0.299 nan 8.270 nan 0.000 0.445 108 Y N -1.300 119.027 120.300 0.045 0.000 2.498 108 Y HA 0.224 4.774 4.550 0.001 0.000 0.259 108 Y C 0.372 176.302 175.900 0.049 0.000 1.086 108 Y CA -0.411 57.714 58.100 0.041 0.000 1.287 108 Y CB 0.869 39.347 38.460 0.031 0.000 1.146 108 Y HN -0.302 nan 8.280 nan 0.000 0.523 109 V N 2.993 123.019 119.914 0.186 0.000 2.409 109 V HA 0.364 4.485 4.120 0.001 0.000 0.291 109 V C -2.391 173.773 176.094 0.117 0.000 1.020 109 V CA -2.460 59.920 62.300 0.133 0.000 0.848 109 V CB 1.507 33.393 31.823 0.106 0.000 0.990 109 V HN -0.115 nan 8.190 nan 0.000 0.430 110 P HA 0.130 nan 4.420 nan 0.000 0.264 110 P C 0.194 177.547 177.300 0.087 0.000 1.193 110 P CA 0.163 63.362 63.100 0.165 0.000 0.763 110 P CB 0.560 32.344 31.700 0.141 0.000 0.810 111 E N 2.132 122.343 120.200 0.018 0.000 2.569 111 E HA 0.026 4.376 4.350 0.001 0.000 0.205 111 E C 1.703 178.160 176.600 -0.238 0.000 1.006 111 E CA -0.159 56.094 56.400 -0.245 0.000 0.985 111 E CB 0.116 29.491 29.700 -0.541 0.000 1.060 111 E HN 0.369 nan 8.360 nan 0.000 0.460 112 K N 1.161 121.594 120.400 0.054 0.000 2.152 112 K HA -0.126 4.195 4.320 0.001 0.000 0.206 112 K C 1.200 177.817 176.600 0.028 0.000 1.048 112 K CA 1.441 57.800 56.287 0.120 0.000 0.933 112 K CB -0.361 32.239 32.500 0.166 0.000 0.721 112 K HN 0.011 nan 8.250 nan 0.000 0.447 113 D N 0.493 120.896 120.400 0.004 0.000 2.643 113 D HA 0.077 4.718 4.640 0.001 0.000 0.244 113 D C -0.305 175.979 176.300 -0.028 0.000 1.257 113 D CA 0.176 54.174 54.000 -0.004 0.000 0.831 113 D CB 0.182 40.989 40.800 0.011 0.000 1.043 113 D HN 0.519 nan 8.370 nan 0.000 0.488 114 S N 0.378 116.040 115.700 -0.065 0.000 2.576 114 S HA 0.290 4.760 4.470 0.001 0.000 0.276 114 S C 0.638 175.205 174.600 -0.055 0.000 1.339 114 S CA -0.634 57.523 58.200 -0.073 0.000 1.039 114 S CB 1.833 64.956 63.200 -0.129 0.000 0.902 114 S HN 0.057 nan 8.310 nan 0.000 0.516 115 R N 0.749 121.223 120.500 -0.043 0.000 2.543 115 R HA 0.603 4.944 4.340 0.001 0.000 0.268 115 R C -0.513 175.763 176.300 -0.041 0.000 1.067 115 R CA -0.821 55.258 56.100 -0.035 0.000 1.142 115 R CB 1.105 31.390 30.300 -0.026 0.000 1.110 115 R HN 0.545 nan 8.270 nan 0.000 0.549 116 V N 1.588 121.481 119.914 -0.036 0.000 2.667 116 V HA 0.330 4.451 4.120 0.001 0.000 0.308 116 V C -0.616 175.461 176.094 -0.027 0.000 1.048 116 V CA -0.761 61.519 62.300 -0.034 0.000 0.928 116 V CB 2.120 33.922 31.823 -0.035 0.000 1.004 116 V HN 0.418 nan 8.190 nan 0.000 0.444 117 V N 6.795 126.694 119.914 -0.025 0.000 2.370 117 V HA 0.356 4.476 4.120 0.001 0.000 0.279 117 V C 0.024 176.108 176.094 -0.016 0.000 1.029 117 V CA -0.550 61.737 62.300 -0.021 0.000 0.870 117 V CB 1.595 33.406 31.823 -0.020 0.000 0.984 117 V HN 0.669 nan 8.190 nan 0.000 0.451 118 V N 8.250 128.155 119.914 -0.015 0.000 2.508 118 V HA 0.181 4.301 4.120 0.001 0.000 0.281 118 V C -1.971 174.118 176.094 -0.009 0.000 1.041 118 V CA -1.414 60.880 62.300 -0.011 0.000 1.016 118 V CB 0.912 32.730 31.823 -0.008 0.000 0.984 118 V HN 0.772 nan 8.190 nan 0.000 0.478 119 P HA 0.119 nan 4.420 nan 0.000 0.265 119 P C -2.035 175.261 177.300 -0.006 0.000 1.193 119 P CA -1.056 62.041 63.100 -0.006 0.000 0.765 119 P CB 0.107 31.805 31.700 -0.004 0.000 0.823 120 P HA -0.201 nan 4.420 nan 0.000 0.217 120 P C 1.517 178.812 177.300 -0.008 0.000 1.151 120 P CA 1.997 65.092 63.100 -0.009 0.000 0.849 120 P CB -0.358 31.335 31.700 -0.012 0.000 0.787 121 G N -1.584 107.212 108.800 -0.007 0.000 2.535 121 G HA2 -0.189 3.772 3.960 0.001 0.000 0.218 121 G HA3 -0.189 3.772 3.960 0.001 0.000 0.218 121 G C 1.217 176.115 174.900 -0.004 0.000 1.122 121 G CA 0.496 45.592 45.100 -0.006 0.000 0.769 121 G HN 0.274 nan 8.290 nan 0.000 0.549 122 M N -0.530 119.069 119.600 -0.003 0.000 2.337 122 M HA 0.220 4.700 4.480 0.001 0.000 0.256 122 M C 1.811 178.112 176.300 0.002 0.000 1.075 122 M CA 0.037 55.337 55.300 0.001 0.000 1.024 122 M CB 0.531 33.133 32.600 0.003 0.000 1.429 122 M HN 0.167 nan 8.290 nan 0.000 0.497 123 E N 1.439 121.638 120.200 -0.002 0.000 2.150 123 E HA -0.194 4.156 4.350 0.001 0.000 0.193 123 E C 1.041 177.641 176.600 0.000 0.000 0.985 123 E CA 1.279 57.678 56.400 -0.001 0.000 0.814 123 E CB 0.012 29.709 29.700 -0.005 0.000 0.752 123 E HN 0.548 nan 8.360 nan 0.000 0.466 124 D N 0.226 120.626 120.400 -0.001 0.000 2.328 124 D HA -0.077 4.563 4.640 0.001 0.000 0.226 124 D C -0.059 176.243 176.300 0.002 0.000 1.066 124 D CA 0.302 54.302 54.000 -0.001 0.000 0.861 124 D CB 0.113 40.911 40.800 -0.003 0.000 0.912 124 D HN -0.113 nan 8.370 nan 0.000 0.521 125 D N 0.256 120.659 120.400 0.005 0.000 2.440 125 D HA 0.375 5.015 4.640 0.001 0.000 0.252 125 D C 0.792 177.101 176.300 0.016 0.000 1.180 125 D CA -0.564 53.441 54.000 0.008 0.000 0.894 125 D CB 1.673 42.477 40.800 0.007 0.000 1.111 125 D HN -0.025 nan 8.370 nan 0.000 0.544 126 A N 3.577 126.406 122.820 0.016 0.000 1.972 126 A HA -0.197 4.123 4.320 0.001 0.000 0.219 126 A C 1.750 179.363 177.584 0.047 0.000 1.169 126 A CA 1.648 53.703 52.037 0.030 0.000 0.635 126 A CB -0.163 18.847 19.000 0.016 0.000 0.810 126 A HN 0.595 nan 8.150 nan 0.000 0.446 127 D N 0.065 120.482 120.400 0.027 0.000 2.084 127 D HA -0.138 4.503 4.640 0.001 0.000 0.194 127 D C 1.854 178.192 176.300 0.064 0.000 0.990 127 D CA 1.458 55.479 54.000 0.035 0.000 0.826 127 D CB -0.260 40.547 40.800 0.011 0.000 0.971 127 D HN 0.416 nan 8.370 nan 0.000 0.453 128 L N -0.109 121.139 121.223 0.041 0.000 2.042 128 L HA -0.125 4.215 4.340 0.001 0.000 0.210 128 L C 2.809 179.704 176.870 0.042 0.000 1.076 128 L CA 1.188 56.049 54.840 0.036 0.000 0.749 128 L CB -0.460 41.611 42.059 0.019 0.000 0.893 128 L HN 0.044 nan 8.230 nan 0.000 0.432 129 R N -1.269 119.259 120.500 0.046 0.000 2.096 129 R HA -0.186 4.154 4.340 0.001 0.000 0.235 129 R C 2.340 178.669 176.300 0.048 0.000 1.127 129 R CA 1.161 57.284 56.100 0.038 0.000 0.968 129 R CB -0.561 29.760 30.300 0.035 0.000 0.861 129 R HN 0.470 nan 8.270 nan 0.000 0.440 130 H N 0.899 119.967 119.070 -0.003 0.000 2.389 130 H HA -0.006 4.550 4.556 0.000 0.000 0.299 130 H C 2.067 177.394 175.328 -0.002 0.000 1.081 130 H CA 1.359 57.405 56.048 -0.002 0.000 1.345 130 H CB 0.145 29.906 29.762 -0.002 0.000 1.393 130 H HN 0.127 nan 8.280 nan 0.000 0.520 131 I N 0.446 121.073 120.570 0.095 0.000 2.163 131 I HA -0.299 3.872 4.170 0.001 0.000 0.243 131 I C 2.699 178.804 176.117 -0.021 0.000 1.085 131 I CA 0.800 62.123 61.300 0.038 0.000 1.347 131 I CB -0.251 37.776 38.000 0.045 0.000 1.044 131 I HN 0.187 nan 8.210 nan 0.000 0.408 132 L N 0.787 121.999 121.223 -0.019 0.000 1.994 132 L HA -0.220 4.120 4.340 0.001 0.000 0.208 132 L C 2.737 179.571 176.870 -0.059 0.000 1.071 132 L CA 2.679 57.501 54.840 -0.031 0.000 0.745 132 L CB -1.079 40.968 42.059 -0.019 0.000 0.892 132 L HN 0.435 nan 8.230 nan 0.000 0.431 133 T N -3.782 110.717 114.554 -0.091 0.000 2.867 133 T HA -0.121 4.229 4.350 0.001 0.000 0.268 133 T C 1.740 176.353 174.700 -0.145 0.000 1.057 133 T CA 1.072 63.103 62.100 -0.114 0.000 1.136 133 T CB -0.531 68.261 68.868 -0.128 0.000 0.874 133 T HN 0.376 nan 8.240 nan 0.000 0.466 134 E N 1.763 121.839 120.200 -0.205 0.000 2.110 134 E HA -0.006 4.345 4.350 0.001 0.000 0.193 134 E C 2.650 179.204 176.600 -0.077 0.000 0.988 134 E CA 1.279 57.582 56.400 -0.162 0.000 0.804 134 E CB -0.636 28.965 29.700 -0.165 0.000 0.745 134 E HN 0.691 nan 8.360 nan 0.000 0.458 135 A N 1.610 124.395 122.820 -0.058 0.000 1.902 135 A HA -0.095 4.226 4.320 0.001 0.000 0.217 135 A C 2.447 180.013 177.584 -0.029 0.000 1.181 135 A CA 2.060 54.078 52.037 -0.032 0.000 0.623 135 A CB -0.592 18.394 19.000 -0.023 0.000 0.818 135 A HN 0.270 nan 8.150 nan 0.000 0.443 136 A N 0.090 122.886 122.820 -0.040 0.000 1.877 136 A HA -0.205 4.116 4.320 0.001 0.000 0.216 136 A C 1.785 179.350 177.584 -0.031 0.000 1.186 136 A CA 1.946 53.961 52.037 -0.037 0.000 0.620 136 A CB -0.657 18.316 19.000 -0.044 0.000 0.822 136 A HN 0.462 nan 8.150 nan 0.000 0.443 137 D N 0.106 120.483 120.400 -0.038 0.000 2.123 137 D HA -0.089 4.552 4.640 0.001 0.000 0.196 137 D C 2.231 178.526 176.300 -0.008 0.000 0.992 137 D CA 1.579 55.564 54.000 -0.026 0.000 0.833 137 D CB -0.476 40.301 40.800 -0.038 0.000 0.954 137 D HN 0.432 nan 8.370 nan 0.000 0.455 138 A N 0.994 123.808 122.820 -0.010 0.000 1.902 138 A HA -0.063 4.257 4.320 0.001 0.000 0.217 138 A C 2.320 179.914 177.584 0.018 0.000 1.181 138 A CA 2.303 54.342 52.037 0.003 0.000 0.623 138 A CB -0.692 18.307 19.000 -0.000 0.000 0.818 138 A HN 0.246 nan 8.150 nan 0.000 0.443 139 A N -0.659 122.170 122.820 0.015 0.000 1.898 139 A HA -0.123 4.197 4.320 0.001 0.000 0.216 139 A C 2.255 179.878 177.584 0.064 0.000 1.181 139 A CA 1.605 53.662 52.037 0.032 0.000 0.620 139 A CB -0.445 18.563 19.000 0.013 0.000 0.819 139 A HN 0.512 nan 8.150 nan 0.000 0.442 140 R N -0.649 119.875 120.500 0.040 0.000 2.081 140 R HA -0.081 4.260 4.340 0.001 0.000 0.235 140 R C 2.429 178.804 176.300 0.126 0.000 1.131 140 R CA 1.239 57.379 56.100 0.067 0.000 0.960 140 R CB -0.373 29.932 30.300 0.008 0.000 0.856 140 R HN 0.495 nan 8.270 nan 0.000 0.436 141 A N -0.186 122.677 122.820 0.072 0.000 1.908 141 A HA -0.172 4.148 4.320 0.001 0.000 0.218 141 A C 2.117 179.739 177.584 0.063 0.000 1.181 141 A CA 2.135 54.208 52.037 0.060 0.000 0.627 141 A CB -0.851 18.169 19.000 0.032 0.000 0.818 141 A HN 0.379 nan 8.150 nan 0.000 0.445 142 T N -1.639 112.954 114.554 0.066 0.000 2.777 142 T HA -0.153 4.197 4.350 0.001 0.000 0.266 142 T C 1.750 176.495 174.700 0.076 0.000 1.040 142 T CA 1.510 63.643 62.100 0.055 0.000 1.141 142 T CB -0.457 68.439 68.868 0.048 0.000 0.868 142 T HN 0.589 nan 8.240 nan 0.000 0.444 143 Y N 2.375 122.674 120.300 -0.002 0.000 2.114 143 Y HA -0.237 4.314 4.550 0.000 0.000 0.282 143 Y C 2.595 178.497 175.900 0.002 0.000 1.165 143 Y CA 1.729 59.829 58.100 0.001 0.000 1.148 143 Y CB -0.527 37.935 38.460 0.003 0.000 0.972 143 Y HN 0.115 nan 8.280 nan 0.000 0.504 144 S N -0.012 115.718 115.700 0.049 0.000 2.368 144 S HA -0.228 4.242 4.470 0.001 0.000 0.224 144 S C 1.916 176.462 174.600 -0.089 0.000 1.029 144 S CA 1.295 59.467 58.200 -0.046 0.000 0.988 144 S CB -0.442 62.798 63.200 0.067 0.000 0.838 144 S HN 0.669 nan 8.310 nan 0.000 0.462 145 E N 1.234 121.405 120.200 -0.048 0.000 2.058 145 E HA -0.166 4.185 4.350 0.001 0.000 0.194 145 E C 1.957 178.504 176.600 -0.088 0.000 0.997 145 E CA 1.040 57.408 56.400 -0.053 0.000 0.801 145 E CB -0.210 29.474 29.700 -0.027 0.000 0.746 145 E HN 0.430 nan 8.360 nan 0.000 0.450 146 L N 0.372 121.529 121.223 -0.110 0.000 2.093 146 L HA -0.175 4.166 4.340 0.001 0.000 0.208 146 L C 2.652 179.420 176.870 -0.169 0.000 1.085 146 L CA 0.407 55.171 54.840 -0.127 0.000 0.755 146 L CB -0.315 41.679 42.059 -0.109 0.000 0.904 146 L HN 0.261 nan 8.230 nan 0.000 0.435 147 L N -0.020 121.053 121.223 -0.249 0.000 1.989 147 L HA -0.204 4.137 4.340 0.001 0.000 0.211 147 L C 2.696 179.482 176.870 -0.140 0.000 1.071 147 L CA 2.091 56.785 54.840 -0.243 0.000 0.749 147 L CB -0.683 41.156 42.059 -0.366 0.000 0.890 147 L HN 0.181 nan 8.230 nan 0.000 0.431 148 A N -0.786 121.964 122.820 -0.118 0.000 1.883 148 A HA -0.269 4.051 4.320 0.001 0.000 0.217 148 A C 2.321 179.850 177.584 -0.091 0.000 1.186 148 A CA 2.184 54.173 52.037 -0.080 0.000 0.624 148 A CB -0.563 18.401 19.000 -0.060 0.000 0.822 148 A HN 0.498 nan 8.150 nan 0.000 0.444 149 K N -0.646 119.689 120.400 -0.108 0.000 2.148 149 K HA 0.027 4.347 4.320 0.001 0.000 0.204 149 K C 1.840 178.321 176.600 -0.198 0.000 1.050 149 K CA 1.159 57.369 56.287 -0.128 0.000 0.942 149 K CB -0.306 32.125 32.500 -0.115 0.000 0.724 149 K HN 0.461 nan 8.250 nan 0.000 0.446 150 L N 0.932 122.023 121.223 -0.219 0.000 2.109 150 L HA -0.135 4.205 4.340 0.001 0.000 0.207 150 L C 2.202 178.876 176.870 -0.327 0.000 1.086 150 L CA 1.134 55.749 54.840 -0.374 0.000 0.760 150 L CB -0.230 41.706 42.059 -0.205 0.000 0.910 150 L HN 0.191 nan 8.230 nan 0.000 0.437 151 E N 0.184 120.319 120.200 -0.108 0.000 2.077 151 E HA -0.241 4.109 4.350 0.001 0.000 0.193 151 E C 2.309 178.888 176.600 -0.035 0.000 0.989 151 E CA 1.190 57.589 56.400 -0.002 0.000 0.800 151 E CB -0.165 29.538 29.700 0.005 0.000 0.746 151 E HN 0.503 nan 8.360 nan 0.000 0.452 152 A N 1.897 124.665 122.820 -0.086 0.000 1.883 152 A HA -0.274 4.046 4.320 0.001 0.000 0.217 152 A C 2.084 179.597 177.584 -0.119 0.000 1.186 152 A CA 1.928 53.917 52.037 -0.080 0.000 0.624 152 A CB -0.509 18.442 19.000 -0.082 0.000 0.822 152 A HN 0.119 nan 8.150 nan 0.000 0.444 153 K N -1.455 118.794 120.400 -0.253 0.000 2.103 153 K HA -0.154 4.166 4.320 0.001 0.000 0.207 153 K C 0.430 176.886 176.600 -0.240 0.000 1.048 153 K CA 1.598 57.684 56.287 -0.335 0.000 0.930 153 K CB -0.258 31.891 32.500 -0.584 0.000 0.716 153 K HN 0.391 nan 8.250 nan 0.000 0.444 154 F N 0.439 120.382 119.950 -0.013 0.000 2.701 154 F HA 0.312 4.840 4.527 0.001 0.000 0.295 154 F C 1.547 177.343 175.800 -0.006 0.000 1.165 154 F CA -0.363 57.632 58.000 -0.009 0.000 1.399 154 F CB -0.361 38.633 39.000 -0.009 0.000 0.996 154 F HN 0.044 nan 8.300 nan 0.000 0.513 155 A N 0.467 123.354 122.820 0.112 0.000 2.019 155 A HA -0.209 4.111 4.320 0.001 0.000 0.219 155 A C 2.184 179.807 177.584 0.066 0.000 1.164 155 A CA 1.930 54.008 52.037 0.069 0.000 0.644 155 A CB -0.540 18.476 19.000 0.027 0.000 0.805 155 A HN 0.431 nan 8.150 nan 0.000 0.449 156 D N -0.284 120.160 120.400 0.073 0.000 2.149 156 D HA -0.150 4.491 4.640 0.001 0.000 0.201 156 D C 1.154 177.483 176.300 0.049 0.000 0.972 156 D CA 0.893 54.925 54.000 0.053 0.000 0.835 156 D CB -0.998 39.831 40.800 0.050 0.000 0.966 156 D HN 0.390 nan 8.370 nan 0.000 0.476 157 Q N 2.013 121.851 119.800 0.064 0.000 2.557 157 Q HA -0.027 4.314 4.340 0.001 0.000 0.316 157 Q C -1.868 174.151 176.000 0.032 0.000 1.130 157 Q CA -0.452 55.373 55.803 0.037 0.000 1.065 157 Q CB 0.972 29.729 28.738 0.031 0.000 1.014 157 Q HN 0.038 nan 8.270 nan 0.000 0.397 158 P HA -0.111 nan 4.420 nan 0.000 0.217 158 P C -0.252 177.058 177.300 0.017 0.000 1.151 158 P CA 0.769 63.880 63.100 0.018 0.000 0.828 158 P CB 0.072 31.780 31.700 0.012 0.000 0.788 159 N N 0.384 119.091 118.700 0.012 0.000 2.416 159 N HA 0.071 4.812 4.740 0.001 0.000 0.271 159 N C 1.059 176.580 175.510 0.018 0.000 1.245 159 N CA 0.222 53.278 53.050 0.011 0.000 0.940 159 N CB 0.518 39.008 38.487 0.005 0.000 1.175 159 N HN -0.089 nan 8.380 nan 0.000 0.483 160 A N 5.117 127.951 122.820 0.023 0.000 1.969 160 A HA -0.071 4.249 4.320 0.001 0.000 0.218 160 A C 2.143 179.748 177.584 0.034 0.000 1.169 160 A CA 0.779 52.835 52.037 0.031 0.000 0.635 160 A CB -0.265 18.752 19.000 0.027 0.000 0.810 160 A HN 0.791 nan 8.150 nan 0.000 0.445 161 I N -0.928 119.660 120.570 0.030 0.000 2.202 161 I HA -0.204 3.966 4.170 0.001 0.000 0.242 161 I C 2.376 178.519 176.117 0.044 0.000 1.091 161 I CA 1.007 62.330 61.300 0.038 0.000 1.368 161 I CB -0.272 37.746 38.000 0.030 0.000 1.058 161 I HN 0.348 nan 8.210 nan 0.000 0.410 162 L N 1.055 122.294 121.223 0.027 0.000 2.093 162 L HA -0.148 4.192 4.340 0.001 0.000 0.208 162 L C 2.581 179.447 176.870 -0.007 0.000 1.085 162 L CA 1.669 56.516 54.840 0.010 0.000 0.755 162 L CB -0.847 41.206 42.059 -0.011 0.000 0.904 162 L HN 0.099 nan 8.230 nan 0.000 0.435 163 R N -0.638 119.870 120.500 0.013 0.000 2.091 163 R HA -0.186 4.154 4.340 0.001 0.000 0.238 163 R C 2.414 178.768 176.300 0.091 0.000 1.136 163 R CA 1.829 57.958 56.100 0.048 0.000 0.959 163 R CB -0.126 30.222 30.300 0.081 0.000 0.856 163 R HN 0.353 nan 8.270 nan 0.000 0.437 164 R N 0.011 120.555 120.500 0.073 0.000 2.092 164 R HA -0.085 4.256 4.340 0.001 0.000 0.231 164 R C 2.410 178.754 176.300 0.073 0.000 1.119 164 R CA 1.256 57.401 56.100 0.076 0.000 0.970 164 R CB -0.186 30.153 30.300 0.066 0.000 0.864 164 R HN 0.159 nan 8.270 nan 0.000 0.440 165 K N 1.176 121.613 120.400 0.062 0.000 2.025 165 K HA -0.185 4.135 4.320 0.001 0.000 0.207 165 K C 1.995 178.597 176.600 0.004 0.000 1.049 165 K CA 1.468 57.783 56.287 0.046 0.000 0.933 165 K CB 0.076 32.617 32.500 0.068 0.000 0.714 165 K HN 0.203 nan 8.250 nan 0.000 0.438 166 Q N -0.278 119.499 119.800 -0.038 0.000 2.152 166 Q HA -0.185 4.156 4.340 0.001 0.000 0.206 166 Q C 2.014 178.062 176.000 0.079 0.000 0.985 166 Q CA 1.779 57.507 55.803 -0.125 0.000 0.863 166 Q CB -0.136 28.333 28.738 -0.448 0.000 0.904 166 Q HN 0.407 nan 8.270 nan 0.000 0.422 167 A N 0.689 123.629 122.820 0.200 0.000 1.872 167 A HA -0.160 4.160 4.320 0.001 0.000 0.214 167 A C 1.989 179.624 177.584 0.084 0.000 1.187 167 A CA 1.284 53.465 52.037 0.239 0.000 0.614 167 A CB -0.392 18.705 19.000 0.162 0.000 0.826 167 A HN 0.173 nan 8.150 nan 0.000 0.442 168 R N 0.097 120.629 120.500 0.054 0.000 2.081 168 R HA -0.189 4.151 4.340 0.001 0.000 0.235 168 R C 2.578 178.922 176.300 0.073 0.000 1.131 168 R CA 1.807 57.937 56.100 0.051 0.000 0.960 168 R CB -0.301 30.051 30.300 0.086 0.000 0.856 168 R HN 0.853 nan 8.270 nan 0.000 0.436 169 Q N -0.973 118.847 119.800 0.034 0.000 2.224 169 Q HA -0.069 4.271 4.340 0.001 0.000 0.203 169 Q C 1.771 177.795 176.000 0.041 0.000 0.970 169 Q CA 1.426 57.235 55.803 0.011 0.000 0.865 169 Q CB -0.108 28.604 28.738 -0.043 0.000 0.922 169 Q HN 0.304 nan 8.270 nan 0.000 0.445 170 A N 1.567 124.425 122.820 0.063 0.000 1.874 170 A HA 0.179 4.499 4.320 0.001 0.000 0.214 170 A C 2.403 180.021 177.584 0.056 0.000 1.189 170 A CA 1.223 53.302 52.037 0.070 0.000 0.615 170 A CB -0.785 18.285 19.000 0.116 0.000 0.830 170 A HN 0.509 nan 8.150 nan 0.000 0.443 171 A N 0.796 123.633 122.820 0.028 0.000 1.969 171 A HA -0.101 4.219 4.320 0.001 0.000 0.218 171 A C 2.013 179.705 177.584 0.180 0.000 1.169 171 A CA 1.708 53.729 52.037 -0.026 0.000 0.635 171 A CB -0.418 18.383 19.000 -0.332 0.000 0.810 171 A HN 0.605 nan 8.150 nan 0.000 0.445 172 R N 0.273 120.936 120.500 0.272 0.000 2.357 172 R HA 0.279 4.620 4.340 0.001 0.000 0.202 172 R C 1.512 177.897 176.300 0.142 0.000 1.047 172 R CA 1.221 57.495 56.100 0.289 0.000 1.034 172 R CB -1.359 29.052 30.300 0.185 0.000 0.875 172 R HN 0.245 nan 8.270 nan 0.000 0.473 173 A N 1.227 124.111 122.820 0.107 0.000 1.986 173 A HA -0.151 4.170 4.320 0.001 0.000 0.220 173 A C 2.126 179.750 177.584 0.066 0.000 1.171 173 A CA 1.902 53.979 52.037 0.068 0.000 0.640 173 A CB -0.638 18.393 19.000 0.052 0.000 0.811 173 A HN 0.373 nan 8.150 nan 0.000 0.451 174 V N -2.750 117.220 119.914 0.093 0.000 3.541 174 V HA 0.292 4.413 4.120 0.001 0.000 0.267 174 V C 0.847 176.976 176.094 0.058 0.000 1.213 174 V CA -0.114 62.231 62.300 0.076 0.000 1.149 174 V CB -1.058 30.817 31.823 0.088 0.000 0.822 174 V HN 0.331 nan 8.190 nan 0.000 0.462 175 L N 2.882 124.134 121.223 0.049 0.000 2.426 175 L HA 0.362 4.702 4.340 0.001 0.000 0.271 175 L C -1.723 175.140 176.870 -0.011 0.000 1.169 175 L CA -1.421 53.410 54.840 -0.015 0.000 0.836 175 L CB 0.381 42.392 42.059 -0.080 0.000 1.112 175 L HN 0.166 nan 8.230 nan 0.000 0.465 176 P HA 0.193 nan 4.420 nan 0.000 0.278 176 P C -0.163 177.130 177.300 -0.012 0.000 1.258 176 P CA -0.619 62.473 63.100 -0.013 0.000 0.811 176 P CB 0.759 32.449 31.700 -0.017 0.000 1.063 177 N N 0.860 119.557 118.700 -0.004 0.000 2.132 177 N HA -0.184 4.556 4.740 0.001 0.000 0.191 177 N C 1.622 177.130 175.510 -0.004 0.000 1.015 177 N CA 1.835 54.886 53.050 0.002 0.000 0.864 177 N CB -0.836 37.652 38.487 0.002 0.000 1.006 177 N HN 0.528 nan 8.380 nan 0.000 0.430 178 A N 0.089 122.902 122.820 -0.012 0.000 2.209 178 A HA 0.014 4.334 4.320 0.001 0.000 0.212 178 A C 0.839 178.408 177.584 -0.024 0.000 1.158 178 A CA 0.360 52.387 52.037 -0.016 0.000 0.742 178 A CB -0.547 18.442 19.000 -0.018 0.000 0.790 178 A HN 0.165 nan 8.150 nan 0.000 0.472 179 T N 1.708 116.243 114.554 -0.031 0.000 2.905 179 T HA 0.062 4.413 4.350 0.001 0.000 0.299 179 T C 0.221 174.899 174.700 -0.038 0.000 1.024 179 T CA 0.093 62.166 62.100 -0.046 0.000 1.151 179 T CB 0.375 69.205 68.868 -0.063 0.000 0.987 179 T HN 0.538 nan 8.240 nan 0.000 0.535 180 E N 1.375 121.550 120.200 -0.041 0.000 2.392 180 E HA 0.191 4.542 4.350 0.001 0.000 0.264 180 E C 0.062 176.641 176.600 -0.034 0.000 1.024 180 E CA 0.041 56.419 56.400 -0.036 0.000 0.903 180 E CB 0.691 30.369 29.700 -0.036 0.000 0.963 180 E HN 0.615 nan 8.360 nan 0.000 0.432 181 T N 2.892 117.427 114.554 -0.033 0.000 2.864 181 T HA 0.624 4.975 4.350 0.001 0.000 0.289 181 T C -1.212 173.461 174.700 -0.044 0.000 1.082 181 T CA -0.670 61.414 62.100 -0.026 0.000 1.009 181 T CB 0.964 69.820 68.868 -0.020 0.000 1.234 181 T HN 0.491 nan 8.240 nan 0.000 0.526 182 R N 1.069 121.552 120.500 -0.028 0.000 2.673 182 R HA 0.783 5.123 4.340 0.001 0.000 0.281 182 R C -1.388 174.914 176.300 0.003 0.000 0.991 182 R CA -0.808 55.242 56.100 -0.083 0.000 0.896 182 R CB 2.280 32.541 30.300 -0.064 0.000 1.201 182 R HN 0.638 nan 8.270 nan 0.000 0.457 183 I N 1.365 121.916 120.570 -0.032 0.000 2.722 183 I HA 0.283 4.453 4.170 0.001 0.000 0.292 183 I C -1.364 174.867 176.117 0.189 0.000 1.267 183 I CA -0.980 60.382 61.300 0.103 0.000 1.036 183 I CB 2.301 40.345 38.000 0.073 0.000 1.281 183 I HN 0.318 nan 8.210 nan 0.000 0.423 184 V N 7.414 127.490 119.914 0.270 0.000 2.406 184 V HA 0.405 4.526 4.120 0.001 0.000 0.272 184 V C -0.310 175.890 176.094 0.177 0.000 1.043 184 V CA -0.381 62.072 62.300 0.256 0.000 0.915 184 V CB 1.330 33.274 31.823 0.202 0.000 0.988 184 V HN 0.421 nan 8.190 nan 0.000 0.466 185 V N 4.245 124.241 119.914 0.138 0.000 2.487 185 V HA 0.526 4.647 4.120 0.001 0.000 0.298 185 V C 0.050 176.082 176.094 -0.103 0.000 1.028 185 V CA -0.336 61.937 62.300 -0.044 0.000 0.860 185 V CB 2.115 33.891 31.823 -0.079 0.000 0.991 185 V HN 0.908 nan 8.190 nan 0.000 0.427 186 T N 3.414 117.801 114.554 -0.280 0.000 2.824 186 T HA 0.788 5.138 4.350 0.001 0.000 0.282 186 T C 0.155 174.675 174.700 -0.300 0.000 0.993 186 T CA -0.463 61.542 62.100 -0.159 0.000 0.967 186 T CB 1.743 70.565 68.868 -0.075 0.000 0.960 186 T HN 1.032 nan 8.240 nan 0.000 0.441 187 G N 2.183 110.888 108.800 -0.157 0.000 2.660 187 G HA2 0.571 4.531 3.960 0.001 0.000 0.294 187 G HA3 0.571 4.531 3.960 0.001 0.000 0.294 187 G C -0.748 174.252 174.900 0.167 0.000 1.369 187 G CA -1.065 43.954 45.100 -0.135 0.000 0.912 187 G HN 0.744 nan 8.290 nan 0.000 0.479 188 N N -0.859 117.936 118.700 0.158 0.000 2.381 188 N HA 0.151 4.892 4.740 0.001 0.000 0.254 188 N C 0.679 176.490 175.510 0.502 0.000 1.264 188 N CA -0.497 52.690 53.050 0.228 0.000 0.942 188 N CB 0.608 39.138 38.487 0.073 0.000 1.190 188 N HN 0.367 nan 8.380 nan 0.000 0.495 189 Y N -0.907 119.619 120.300 0.377 0.000 2.224 189 Y HA -0.040 4.510 4.550 0.001 0.000 0.289 189 Y C 2.512 178.613 175.900 0.336 0.000 1.146 189 Y CA 0.975 59.347 58.100 0.454 0.000 1.182 189 Y CB -0.668 37.948 38.460 0.260 0.000 0.983 189 Y HN 0.646 nan 8.280 nan 0.000 0.524 190 R N 0.175 120.886 120.500 0.352 0.000 2.066 190 R HA -0.125 4.215 4.340 0.001 0.000 0.232 190 R C 2.410 178.816 176.300 0.176 0.000 1.131 190 R CA 1.261 57.477 56.100 0.193 0.000 0.955 190 R CB -0.328 30.025 30.300 0.088 0.000 0.851 190 R HN 0.237 nan 8.270 nan 0.000 0.432 191 A N 0.073 122.974 122.820 0.134 0.000 1.908 191 A HA -0.192 4.129 4.320 0.001 0.000 0.218 191 A C 1.905 179.575 177.584 0.143 0.000 1.181 191 A CA 1.362 53.402 52.037 0.005 0.000 0.627 191 A CB -1.016 17.902 19.000 -0.136 0.000 0.818 191 A HN 0.602 nan 8.150 nan 0.000 0.445 192 W N -0.406 121.195 121.300 0.501 0.000 2.358 192 W HA -0.107 4.553 4.660 0.001 0.000 0.303 192 W C 2.685 179.500 176.519 0.493 0.000 1.208 192 W CA 1.218 58.923 57.345 0.600 0.000 1.274 192 W CB -0.111 29.714 29.460 0.608 0.000 1.138 192 W HN 0.241 nan 8.180 nan 0.000 0.515 193 R N -0.927 119.973 120.500 0.667 0.000 2.081 193 R HA -0.212 4.128 4.340 0.001 0.000 0.235 193 R C 1.928 178.433 176.300 0.341 0.000 1.131 193 R CA 1.912 58.306 56.100 0.490 0.000 0.960 193 R CB -0.842 29.649 30.300 0.318 0.000 0.856 193 R HN 0.271 nan 8.270 nan 0.000 0.436 194 H N -0.003 119.167 119.070 0.168 0.000 2.321 194 H HA -0.162 4.394 4.556 0.001 0.000 0.300 194 H C 1.756 177.137 175.328 0.089 0.000 1.087 194 H CA 1.896 57.995 56.048 0.086 0.000 1.319 194 H CB -0.282 29.491 29.762 0.018 0.000 1.379 194 H HN 0.164 nan 8.280 nan 0.000 0.501 195 F N 0.645 120.513 119.950 -0.137 0.000 2.095 195 F HA -0.170 4.358 4.527 0.001 0.000 0.298 195 F C 2.137 177.863 175.800 -0.124 0.000 1.104 195 F CA 1.769 59.592 58.000 -0.295 0.000 1.232 195 F CB -0.628 38.320 39.000 -0.087 0.000 0.987 195 F HN 0.220 nan 8.300 nan 0.000 0.475 196 I N 0.388 120.881 120.570 -0.128 0.000 2.226 196 I HA -0.311 3.859 4.170 0.001 0.000 0.245 196 I C 2.734 178.656 176.117 -0.325 0.000 1.100 196 I CA 1.259 62.339 61.300 -0.366 0.000 1.374 196 I CB -1.036 36.687 38.000 -0.462 0.000 1.057 196 I HN 0.264 nan 8.210 nan 0.000 0.413 197 A N 0.710 123.455 122.820 -0.125 0.000 1.908 197 A HA -0.213 4.107 4.320 0.001 0.000 0.218 197 A C 2.338 179.877 177.584 -0.075 0.000 1.181 197 A CA 1.687 53.757 52.037 0.054 0.000 0.627 197 A CB -0.397 18.692 19.000 0.148 0.000 0.818 197 A HN 0.318 nan 8.150 nan 0.000 0.445 198 M N -1.520 117.953 119.600 -0.210 0.000 2.334 198 M HA 0.056 4.536 4.480 0.001 0.000 0.266 198 M C 1.772 177.990 176.300 -0.136 0.000 1.082 198 M CA 0.989 56.194 55.300 -0.158 0.000 1.141 198 M CB -0.750 31.751 32.600 -0.166 0.000 1.380 198 M HN 0.265 nan 8.290 nan 0.000 0.440 199 R N -0.233 120.091 120.500 -0.293 0.000 2.254 199 R HA 0.312 4.653 4.340 0.001 0.000 0.193 199 R C 1.415 177.567 176.300 -0.247 0.000 0.929 199 R CA 0.577 56.496 56.100 -0.301 0.000 1.038 199 R CB -0.378 29.561 30.300 -0.601 0.000 1.009 199 R HN 0.241 nan 8.270 nan 0.000 0.512 200 A N 1.691 124.362 122.820 -0.249 0.000 2.359 200 A HA 0.101 4.422 4.320 0.001 0.000 0.240 200 A C 0.696 178.236 177.584 -0.074 0.000 1.306 200 A CA -0.072 51.868 52.037 -0.161 0.000 0.898 200 A CB -0.299 18.590 19.000 -0.185 0.000 0.956 200 A HN 0.233 nan 8.150 nan 0.000 0.497 201 S N -0.786 114.886 115.700 -0.046 0.000 2.722 201 S HA 0.313 4.784 4.470 0.001 0.000 0.292 201 S C 0.866 175.443 174.600 -0.037 0.000 1.135 201 S CA 0.101 58.299 58.200 -0.004 0.000 1.003 201 S CB 1.054 64.300 63.200 0.078 0.000 1.067 201 S HN 0.521 nan 8.310 nan 0.000 0.546 202 E N 0.102 120.238 120.200 -0.105 0.000 2.204 202 E HA -0.238 4.113 4.350 0.001 0.000 0.195 202 E C 1.115 177.600 176.600 -0.193 0.000 0.990 202 E CA 1.273 57.568 56.400 -0.174 0.000 0.821 202 E CB -0.583 28.971 29.700 -0.243 0.000 0.750 202 E HN 0.795 nan 8.360 nan 0.000 0.477 203 H N 1.061 120.124 119.070 -0.013 0.000 2.457 203 H HA 0.186 4.742 4.556 0.001 0.000 0.294 203 H C 0.925 176.246 175.328 -0.013 0.000 1.064 203 H CA 0.905 56.946 56.048 -0.011 0.000 1.330 203 H CB -0.094 29.663 29.762 -0.008 0.000 1.395 203 H HN 0.288 nan 8.280 nan 0.000 0.541 204 A N 1.330 124.199 122.820 0.082 0.000 2.322 204 A HA 0.061 4.381 4.320 0.001 0.000 0.269 204 A C 0.410 178.005 177.584 0.018 0.000 1.094 204 A CA -0.557 51.504 52.037 0.041 0.000 0.807 204 A CB 0.482 19.485 19.000 0.005 0.000 1.047 204 A HN 0.211 nan 8.150 nan 0.000 0.487 205 D N 0.597 121.009 120.400 0.021 0.000 2.478 205 D HA 0.002 4.642 4.640 0.001 0.000 0.234 205 D C 1.624 177.926 176.300 0.003 0.000 1.154 205 D CA 0.655 54.662 54.000 0.013 0.000 0.874 205 D CB 0.975 41.788 40.800 0.021 0.000 1.198 205 D HN 0.399 nan 8.370 nan 0.000 0.455 206 V N 1.676 121.588 119.914 -0.003 0.000 2.515 206 V HA -0.158 3.963 4.120 0.001 0.000 0.250 206 V C 2.190 178.279 176.094 -0.008 0.000 1.058 206 V CA 1.808 64.102 62.300 -0.011 0.000 1.064 206 V CB -0.705 31.110 31.823 -0.013 0.000 0.675 206 V HN 0.686 nan 8.190 nan 0.000 0.461 207 E N 0.448 120.649 120.200 0.002 0.000 2.031 207 E HA -0.230 4.120 4.350 0.001 0.000 0.193 207 E C 2.165 178.778 176.600 0.021 0.000 0.994 207 E CA 2.019 58.424 56.400 0.008 0.000 0.800 207 E CB -0.200 29.508 29.700 0.014 0.000 0.752 207 E HN 0.690 nan 8.360 nan 0.000 0.447 208 I N 0.514 121.107 120.570 0.038 0.000 2.546 208 I HA -0.193 3.977 4.170 0.001 0.000 0.255 208 I C 2.625 178.748 176.117 0.010 0.000 1.163 208 I CA 0.616 61.959 61.300 0.073 0.000 1.457 208 I CB -0.056 38.014 38.000 0.117 0.000 1.092 208 I HN 0.075 nan 8.210 nan 0.000 0.434 209 R N 0.805 121.290 120.500 -0.025 0.000 2.073 209 R HA -0.235 4.105 4.340 0.001 0.000 0.234 209 R C 2.527 178.790 176.300 -0.063 0.000 1.134 209 R CA 1.752 57.813 56.100 -0.065 0.000 0.952 209 R CB -0.294 29.975 30.300 -0.051 0.000 0.850 209 R HN 0.312 nan 8.270 nan 0.000 0.433 210 R N 0.420 120.897 120.500 -0.038 0.000 2.081 210 R HA -0.159 4.181 4.340 0.001 0.000 0.235 210 R C 2.348 178.622 176.300 -0.044 0.000 1.131 210 R CA 1.525 57.600 56.100 -0.042 0.000 0.960 210 R CB -0.371 29.911 30.300 -0.031 0.000 0.856 210 R HN 0.258 nan 8.270 nan 0.000 0.436 211 L N 0.699 121.916 121.223 -0.010 0.000 2.017 211 L HA -0.060 4.280 4.340 0.001 0.000 0.208 211 L C 2.291 179.178 176.870 0.028 0.000 1.073 211 L CA 2.276 57.126 54.840 0.018 0.000 0.745 211 L CB -0.751 41.373 42.059 0.108 0.000 0.894 211 L HN 0.241 nan 8.230 nan 0.000 0.432 212 A N -0.263 122.566 122.820 0.015 0.000 1.933 212 A HA -0.155 4.165 4.320 0.001 0.000 0.218 212 A C 2.197 179.708 177.584 -0.122 0.000 1.175 212 A CA 1.863 53.861 52.037 -0.063 0.000 0.628 212 A CB -0.785 17.956 19.000 -0.433 0.000 0.814 212 A HN 0.484 nan 8.150 nan 0.000 0.444 213 I N -0.231 120.262 120.570 -0.128 0.000 2.252 213 I HA -0.183 3.988 4.170 0.001 0.000 0.245 213 I C 2.472 178.500 176.117 -0.149 0.000 1.102 213 I CA 1.948 63.168 61.300 -0.132 0.000 1.385 213 I CB -1.187 36.755 38.000 -0.096 0.000 1.064 213 I HN 0.442 nan 8.210 nan 0.000 0.414 214 E N 0.951 121.061 120.200 -0.149 0.000 2.077 214 E HA -0.190 4.161 4.350 0.001 0.000 0.193 214 E C 2.398 178.815 176.600 -0.306 0.000 0.989 214 E CA 1.698 57.983 56.400 -0.192 0.000 0.800 214 E CB -0.305 29.287 29.700 -0.179 0.000 0.746 214 E HN 0.442 nan 8.360 nan 0.000 0.452 215 C N 0.162 119.239 119.300 -0.372 0.000 2.413 215 C HA -0.107 4.353 4.460 0.001 0.000 0.276 215 C C 2.618 177.335 174.990 -0.456 0.000 1.236 215 C CA 0.857 59.515 59.018 -0.601 0.000 1.735 215 C CB -1.271 26.171 27.740 -0.496 0.000 2.031 215 C HN 0.568 nan 8.230 nan 0.000 0.474 216 L N 1.588 122.609 121.223 -0.337 0.000 2.042 216 L HA -0.149 4.192 4.340 0.001 0.000 0.210 216 L C 2.636 179.327 176.870 -0.298 0.000 1.076 216 L CA 1.875 56.498 54.840 -0.362 0.000 0.749 216 L CB -0.767 41.124 42.059 -0.279 0.000 0.893 216 L HN 0.260 nan 8.230 nan 0.000 0.432 217 R N -0.787 119.585 120.500 -0.213 0.000 2.081 217 R HA -0.155 4.186 4.340 0.001 0.000 0.235 217 R C 2.238 178.448 176.300 -0.149 0.000 1.131 217 R CA 1.947 57.960 56.100 -0.145 0.000 0.960 217 R CB -0.422 29.812 30.300 -0.110 0.000 0.856 217 R HN 0.619 nan 8.270 nan 0.000 0.436 218 Q N 0.353 120.045 119.800 -0.180 0.000 2.137 218 Q HA -0.040 4.301 4.340 0.001 0.000 0.198 218 Q C 2.300 178.222 176.000 -0.129 0.000 0.960 218 Q CA 0.865 56.608 55.803 -0.100 0.000 0.847 218 Q CB 0.011 28.738 28.738 -0.019 0.000 0.915 218 Q HN 0.331 nan 8.270 nan 0.000 0.448 219 L N 0.398 121.440 121.223 -0.302 0.000 2.046 219 L HA -0.171 4.169 4.340 0.001 0.000 0.208 219 L C 2.525 179.145 176.870 -0.417 0.000 1.077 219 L CA 1.030 55.539 54.840 -0.552 0.000 0.747 219 L CB -0.603 40.700 42.059 -1.260 0.000 0.896 219 L HN 0.191 nan 8.230 nan 0.000 0.432 220 A N -0.046 122.588 122.820 -0.310 0.000 1.978 220 A HA -0.179 4.141 4.320 0.001 0.000 0.220 220 A C 2.494 180.085 177.584 0.011 0.000 1.170 220 A CA 1.730 53.750 52.037 -0.030 0.000 0.636 220 A CB -0.608 18.399 19.000 0.011 0.000 0.810 220 A HN 0.426 nan 8.150 nan 0.000 0.448 221 A N -0.794 122.008 122.820 -0.029 0.000 1.929 221 A HA 0.084 4.405 4.320 0.001 0.000 0.216 221 A C 2.204 179.803 177.584 0.024 0.000 1.176 221 A CA 1.596 53.635 52.037 0.003 0.000 0.628 221 A CB -0.679 18.318 19.000 -0.006 0.000 0.816 221 A HN 0.338 nan 8.150 nan 0.000 0.444 222 V N -1.032 118.889 119.914 0.012 0.000 2.323 222 V HA 0.070 4.191 4.120 0.001 0.000 0.244 222 V C 1.567 177.722 176.094 0.101 0.000 1.041 222 V CA 1.674 64.007 62.300 0.054 0.000 1.025 222 V CB -0.472 31.378 31.823 0.045 0.000 0.656 222 V HN 0.599 nan 8.190 nan 0.000 0.451 223 A N -0.708 122.172 122.820 0.100 0.000 3.159 223 A HA 0.587 4.907 4.320 0.001 0.000 0.330 223 A C -1.817 175.867 177.584 0.167 0.000 1.032 223 A CA -0.875 51.230 52.037 0.114 0.000 0.841 223 A CB 0.495 19.439 19.000 -0.093 0.000 1.093 223 A HN 0.291 nan 8.150 nan 0.000 0.478 224 P HA -0.193 nan 4.420 nan 0.000 0.215 224 P C 1.703 179.077 177.300 0.122 0.000 1.153 224 P CA 2.103 65.282 63.100 0.133 0.000 0.853 224 P CB 0.320 32.076 31.700 0.093 0.000 0.788 225 A N -0.944 121.930 122.820 0.090 0.000 2.066 225 A HA -0.069 4.252 4.320 0.001 0.000 0.218 225 A C 2.166 179.759 177.584 0.016 0.000 1.157 225 A CA 1.197 53.272 52.037 0.064 0.000 0.670 225 A CB -1.403 17.643 19.000 0.076 0.000 0.804 225 A HN 0.058 nan 8.150 nan 0.000 0.453 226 V N -2.152 117.735 119.914 -0.046 0.000 2.591 226 V HA -0.061 4.060 4.120 0.001 0.000 0.249 226 V C 1.463 177.303 176.094 -0.423 0.000 1.053 226 V CA 1.366 63.490 62.300 -0.294 0.000 1.068 226 V CB -0.698 30.753 31.823 -0.621 0.000 0.689 226 V HN 0.587 nan 8.190 nan 0.000 0.462 227 F N -0.556 119.442 119.950 0.080 0.000 2.683 227 F HA 0.513 5.040 4.527 0.001 0.000 0.306 227 F C 1.868 177.792 175.800 0.206 0.000 1.102 227 F CA 0.464 58.586 58.000 0.203 0.000 1.244 227 F CB -0.022 39.049 39.000 0.118 0.000 1.029 227 F HN 0.012 nan 8.300 nan 0.000 0.545 228 A N 0.272 123.217 122.820 0.207 0.000 2.066 228 A HA -0.132 4.189 4.320 0.001 0.000 0.218 228 A C 1.965 179.596 177.584 0.078 0.000 1.157 228 A CA 1.597 53.715 52.037 0.135 0.000 0.670 228 A CB -0.490 18.559 19.000 0.081 0.000 0.804 228 A HN 0.406 nan 8.150 nan 0.000 0.453 229 D N -0.972 119.427 120.400 -0.001 0.000 2.347 229 D HA -0.035 4.605 4.640 0.001 0.000 0.215 229 D C -0.056 176.124 176.300 -0.199 0.000 0.976 229 D CA 0.030 53.953 54.000 -0.129 0.000 0.884 229 D CB -0.397 40.266 40.800 -0.227 0.000 0.915 229 D HN 0.391 nan 8.370 nan 0.000 0.526 230 F N 1.902 121.899 119.950 0.077 0.000 2.424 230 F HA 0.210 4.738 4.527 0.001 0.000 0.356 230 F C 1.002 176.831 175.800 0.048 0.000 1.110 230 F CA -0.406 57.635 58.000 0.069 0.000 1.161 230 F CB 0.835 39.895 39.000 0.100 0.000 1.115 230 F HN -0.312 nan 8.300 nan 0.000 0.507 231 E N 3.434 123.748 120.200 0.191 0.000 2.156 231 E HA 0.280 4.631 4.350 0.001 0.000 0.279 231 E C -0.733 175.932 176.600 0.107 0.000 0.965 231 E CA -0.593 55.876 56.400 0.116 0.000 0.789 231 E CB 2.434 32.173 29.700 0.065 0.000 1.098 231 E HN 0.230 nan 8.360 nan 0.000 0.397 232 V N 3.672 123.630 119.914 0.074 0.000 2.432 232 V HA 0.218 4.339 4.120 0.001 0.000 0.271 232 V C 0.559 176.669 176.094 0.026 0.000 1.046 232 V CA -0.075 62.249 62.300 0.041 0.000 0.945 232 V CB 0.918 32.752 31.823 0.018 0.000 0.992 232 V HN 0.770 nan 8.190 nan 0.000 0.471 233 T N 1.077 115.642 114.554 0.018 0.000 2.916 233 T HA 0.634 4.985 4.350 0.001 0.000 0.292 233 T C -0.351 174.348 174.700 -0.002 0.000 1.064 233 T CA -0.752 61.353 62.100 0.009 0.000 1.011 233 T CB 1.979 70.854 68.868 0.011 0.000 1.152 233 T HN 0.459 nan 8.240 nan 0.000 0.510 234 T N 2.038 116.589 114.554 -0.005 0.000 2.859 234 T HA 0.610 4.961 4.350 0.001 0.000 0.281 234 T C 0.047 174.740 174.700 -0.013 0.000 1.005 234 T CA -0.732 61.361 62.100 -0.011 0.000 1.025 234 T CB 0.735 69.598 68.868 -0.010 0.000 0.977 234 T HN 0.517 nan 8.240 nan 0.000 0.458 235 L N 1.469 122.681 121.223 -0.018 0.000 2.416 235 L HA 0.529 4.869 4.340 0.001 0.000 0.262 235 L C 1.980 178.840 176.870 -0.017 0.000 1.093 235 L CA -1.058 53.770 54.840 -0.020 0.000 0.801 235 L CB 0.309 42.351 42.059 -0.029 0.000 1.191 235 L HN 0.793 nan 8.230 nan 0.000 0.459 236 A N 0.749 123.558 122.820 -0.017 0.000 1.948 236 A HA -0.217 4.103 4.320 0.001 0.000 0.220 236 A C 1.645 179.220 177.584 -0.014 0.000 1.177 236 A CA 2.020 54.049 52.037 -0.014 0.000 0.636 236 A CB -0.736 18.256 19.000 -0.013 0.000 0.815 236 A HN 0.946 nan 8.150 nan 0.000 0.449 237 D N -2.262 118.129 120.400 -0.016 0.000 2.378 237 D HA 0.177 4.818 4.640 0.001 0.000 0.227 237 D C 1.274 177.565 176.300 -0.015 0.000 1.012 237 D CA 1.154 55.145 54.000 -0.015 0.000 0.905 237 D CB -0.222 40.568 40.800 -0.017 0.000 0.895 237 D HN 0.792 nan 8.370 nan 0.000 0.532 238 G N 0.978 109.768 108.800 -0.016 0.000 2.254 238 G HA2 -0.286 3.674 3.960 0.001 0.000 0.225 238 G HA3 -0.286 3.674 3.960 0.001 0.000 0.225 238 G C 0.646 175.535 174.900 -0.018 0.000 1.003 238 G CA 0.303 45.394 45.100 -0.015 0.000 0.622 238 G HN 0.689 nan 8.290 nan 0.000 0.507 239 T N -0.178 114.363 114.554 -0.021 0.000 2.903 239 T HA 0.515 4.865 4.350 0.001 0.000 0.314 239 T C 0.017 174.702 174.700 -0.026 0.000 1.078 239 T CA 0.540 62.625 62.100 -0.025 0.000 1.114 239 T CB 1.619 70.470 68.868 -0.028 0.000 0.987 239 T HN 0.467 nan 8.240 nan 0.000 0.548 240 E N 0.727 120.909 120.200 -0.030 0.000 2.179 240 E HA 0.609 4.960 4.350 0.001 0.000 0.275 240 E C -0.903 175.677 176.600 -0.034 0.000 0.945 240 E CA -1.013 55.370 56.400 -0.028 0.000 0.792 240 E CB 2.135 31.817 29.700 -0.030 0.000 1.125 240 E HN 0.413 nan 8.360 nan 0.000 0.397 241 V N 1.285 121.184 119.914 -0.025 0.000 2.864 241 V HA 0.726 4.847 4.120 0.001 0.000 0.314 241 V C -0.767 175.327 176.094 0.000 0.000 1.073 241 V CA -0.701 61.586 62.300 -0.023 0.000 0.956 241 V CB 1.965 33.775 31.823 -0.021 0.000 1.023 241 V HN 0.798 nan 8.190 nan 0.000 0.435 242 A N 2.024 124.851 122.820 0.012 0.000 2.343 242 A HA 0.856 5.177 4.320 0.001 0.000 0.316 242 A C -0.394 177.296 177.584 0.177 0.000 1.104 242 A CA -0.421 51.665 52.037 0.081 0.000 0.768 242 A CB 1.553 20.562 19.000 0.014 0.000 1.213 242 A HN 0.720 nan 8.150 nan 0.000 0.456 243 T N 1.137 115.824 114.554 0.221 0.000 2.893 243 T HA 0.650 5.001 4.350 0.001 0.000 0.293 243 T C -0.539 174.242 174.700 0.134 0.000 1.027 243 T CA -0.397 61.811 62.100 0.180 0.000 0.988 243 T CB 1.589 70.507 68.868 0.085 0.000 1.043 243 T HN 0.860 nan 8.240 nan 0.000 0.461 244 S N 1.985 117.685 115.700 0.001 0.000 2.561 244 S HA 0.796 5.267 4.470 0.001 0.000 0.303 244 S C -1.230 173.289 174.600 -0.135 0.000 1.110 244 S CA -0.729 57.326 58.200 -0.241 0.000 1.034 244 S CB 0.610 63.347 63.200 -0.770 0.000 1.010 244 S HN 0.912 nan 8.310 nan 0.000 0.482 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.065 63.100 -0.058 0.000 0.800 245 P CB 0.000 31.670 31.700 -0.049 0.000 0.726