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 1fnt_1_k DATA FIRST_RESID 6 DATA SEQUENCE AALIQNLRDS YTETSSFAVI EEWAAGTLQE IEGIAKAAAE AHGVIRNSTY DATA SEQUENCE GRAQAEKSPE QLLGVLQRYQ DLCHNVYCQA ETIRTVIAIR IPEHKEEDNL DATA SEQUENCE GVAVQHAVLK IIDELEIKTL GSGEKSGSGG APTPIGMYAL REXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SPSLLLELRQ IDADFMLKVE LATTHLSTMV DATA SEQUENCE RAVINAYLLN WKKLIQPRTG TDHMVS 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.592 177.584 0.013 0.000 1.274 6 A CA 0.000 52.043 52.037 0.010 0.000 0.836 6 A CB 0.000 19.005 19.000 0.009 0.000 0.831 7 A N 0.473 123.301 122.820 0.013 0.000 1.841 7 A HA 0.110 4.430 4.320 -0.000 0.000 0.214 7 A C 1.994 179.590 177.584 0.019 0.000 1.195 7 A CA 1.661 53.707 52.037 0.015 0.000 0.611 7 A CB -0.781 18.227 19.000 0.013 0.000 0.835 7 A HN 0.588 nan 8.150 nan 0.000 0.443 8 L N -0.279 120.956 121.223 0.019 0.000 2.046 8 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 8 L C 2.509 179.396 176.870 0.028 0.000 1.077 8 L CA 1.224 56.079 54.840 0.024 0.000 0.747 8 L CB -0.418 41.653 42.059 0.021 0.000 0.896 8 L HN 0.442 nan 8.230 nan 0.000 0.432 9 I N -0.671 119.911 120.570 0.020 0.000 2.151 9 I HA -0.374 3.796 4.170 -0.000 0.000 0.243 9 I C 2.521 178.653 176.117 0.025 0.000 1.080 9 I CA 1.484 62.794 61.300 0.017 0.000 1.339 9 I CB -0.417 37.589 38.000 0.010 0.000 1.039 9 I HN 0.404 nan 8.210 nan 0.000 0.409 10 Q N 0.485 120.302 119.800 0.029 0.000 2.167 10 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 10 Q C 1.939 177.971 176.000 0.053 0.000 0.970 10 Q CA 1.085 56.909 55.803 0.036 0.000 0.855 10 Q CB -0.190 28.565 28.738 0.029 0.000 0.911 10 Q HN 0.578 nan 8.270 nan 0.000 0.438 11 N N 0.899 119.632 118.700 0.054 0.000 2.166 11 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 11 N C 1.898 177.477 175.510 0.115 0.000 1.019 11 N CA 1.030 54.121 53.050 0.068 0.000 0.856 11 N CB -0.336 38.185 38.487 0.056 0.000 0.993 11 N HN 0.255 nan 8.380 nan 0.000 0.426 12 L N 0.458 121.757 121.223 0.127 0.000 2.007 12 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 12 L C 2.557 179.593 176.870 0.276 0.000 1.073 12 L CA 0.898 55.869 54.840 0.219 0.000 0.744 12 L CB -0.531 41.572 42.059 0.074 0.000 0.898 12 L HN 0.104 nan 8.230 nan 0.000 0.435 13 R N 0.229 120.801 120.500 0.121 0.000 2.170 13 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 13 R C 1.845 178.240 176.300 0.159 0.000 1.145 13 R CA 1.637 57.803 56.100 0.111 0.000 0.984 13 R CB -0.188 30.145 30.300 0.056 0.000 0.869 13 R HN 0.421 nan 8.270 nan 0.000 0.455 14 D N -0.400 120.084 120.400 0.140 0.000 2.107 14 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 14 D C 1.714 178.074 176.300 0.100 0.000 0.978 14 D CA 1.850 55.913 54.000 0.105 0.000 0.852 14 D CB -0.082 40.761 40.800 0.072 0.000 1.008 14 D HN 0.270 nan 8.370 nan 0.000 0.458 15 S N -0.628 115.126 115.700 0.089 0.000 2.493 15 S HA -0.182 4.288 4.470 -0.000 0.000 0.243 15 S C 1.912 176.399 174.600 -0.189 0.000 0.991 15 S CA 0.744 58.922 58.200 -0.036 0.000 0.957 15 S CB -0.618 62.541 63.200 -0.069 0.000 0.756 15 S HN 0.301 nan 8.310 nan 0.000 0.521 16 Y N 2.601 122.916 120.300 0.025 0.000 2.262 16 Y HA 0.034 4.584 4.550 -0.000 0.000 0.295 16 Y C 3.177 179.098 175.900 0.034 0.000 1.121 16 Y CA 1.344 59.459 58.100 0.026 0.000 1.144 16 Y CB -0.881 37.592 38.460 0.022 0.000 1.043 16 Y HN 0.466 nan 8.280 nan 0.000 0.528 17 T N -2.200 112.451 114.554 0.162 0.000 2.995 17 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 17 T C 1.380 176.124 174.700 0.074 0.000 1.091 17 T CA 1.100 63.269 62.100 0.115 0.000 1.128 17 T CB -0.113 68.818 68.868 0.105 0.000 0.891 17 T HN 0.143 nan 8.240 nan 0.000 0.492 18 E N 2.115 122.340 120.200 0.042 0.000 2.478 18 E HA -0.002 4.348 4.350 -0.000 0.000 0.198 18 E C 0.858 177.457 176.600 -0.001 0.000 1.046 18 E CA 0.792 57.203 56.400 0.019 0.000 0.870 18 E CB -0.148 29.552 29.700 0.001 0.000 0.818 18 E HN 0.817 nan 8.360 nan 0.000 0.527 19 T N -0.966 113.578 114.554 -0.017 0.000 3.514 19 T HA 0.449 4.799 4.350 -0.000 0.000 0.259 19 T C -0.349 174.364 174.700 0.021 0.000 1.466 19 T CA -0.584 61.501 62.100 -0.024 0.000 1.562 19 T CB -0.225 68.587 68.868 -0.094 0.000 0.924 19 T HN -0.011 nan 8.240 nan 0.000 0.678 20 S N -0.340 115.393 115.700 0.056 0.000 2.841 20 S HA 0.558 5.028 4.470 -0.000 0.000 0.283 20 S C -0.738 173.932 174.600 0.116 0.000 0.839 20 S CA -0.567 57.690 58.200 0.094 0.000 0.843 20 S CB 0.187 63.444 63.200 0.096 0.000 1.059 20 S HN 1.597 nan 8.310 nan 0.000 0.502 21 S N 1.123 116.912 115.700 0.149 0.000 2.660 21 S HA 0.607 5.077 4.470 -0.000 0.000 0.264 21 S C 0.124 174.879 174.600 0.259 0.000 1.131 21 S CA -0.450 57.867 58.200 0.195 0.000 0.846 21 S CB -0.088 63.213 63.200 0.169 0.000 1.151 21 S HN 1.724 nan 8.310 nan 0.000 0.486 22 F N 2.079 122.122 119.950 0.154 0.000 2.202 22 F HA 0.062 4.589 4.527 -0.000 0.000 0.301 22 F C 2.433 178.271 175.800 0.063 0.000 1.082 22 F CA 2.119 60.214 58.000 0.157 0.000 1.313 22 F CB -0.956 38.125 39.000 0.135 0.000 1.024 22 F HN 0.807 nan 8.300 nan 0.000 0.495 23 A N 0.062 122.898 122.820 0.027 0.000 1.917 23 A HA -0.172 4.147 4.320 -0.000 0.000 0.219 23 A C 2.330 179.807 177.584 -0.178 0.000 1.182 23 A CA 2.403 54.362 52.037 -0.129 0.000 0.633 23 A CB -1.413 17.582 19.000 -0.009 0.000 0.819 23 A HN 0.297 nan 8.150 nan 0.000 0.448 24 V N 0.664 120.553 119.914 -0.042 0.000 2.255 24 V HA -0.208 3.912 4.120 -0.000 0.000 0.243 24 V C 2.407 178.488 176.094 -0.021 0.000 1.038 24 V CA 1.691 63.992 62.300 0.001 0.000 1.008 24 V CB -0.757 31.182 31.823 0.194 0.000 0.645 24 V HN 0.528 nan 8.190 nan 0.000 0.449 25 I N -0.032 120.641 120.570 0.173 0.000 2.335 25 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 25 I C 2.543 178.545 176.117 -0.192 0.000 1.129 25 I CA 1.308 62.768 61.300 0.267 0.000 1.402 25 I CB -1.453 36.653 38.000 0.177 0.000 1.069 25 I HN 0.389 nan 8.210 nan 0.000 0.424 26 E N 1.115 121.044 120.200 -0.452 0.000 2.160 26 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 26 E C 1.950 178.269 176.600 -0.469 0.000 0.991 26 E CA 1.011 57.051 56.400 -0.600 0.000 0.810 26 E CB 0.018 29.201 29.700 -0.862 0.000 0.742 26 E HN 0.601 nan 8.360 nan 0.000 0.466 27 E N -1.178 118.688 120.200 -0.556 0.000 2.358 27 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 27 E C 1.783 177.971 176.600 -0.687 0.000 1.010 27 E CA 0.333 56.354 56.400 -0.631 0.000 0.856 27 E CB -0.062 29.197 29.700 -0.735 0.000 0.795 27 E HN 0.389 nan 8.360 nan 0.000 0.504 28 W N 1.055 122.213 121.300 -0.237 0.000 2.480 28 W HA 0.064 4.724 4.660 -0.000 0.000 0.299 28 W C 2.596 178.985 176.519 -0.217 0.000 1.187 28 W CA 0.554 57.772 57.345 -0.211 0.000 1.347 28 W CB -0.370 28.951 29.460 -0.233 0.000 1.121 28 W HN 0.005 nan 8.180 nan 0.000 0.533 29 A N 1.025 123.790 122.820 -0.092 0.000 1.865 29 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 29 A C 2.107 179.625 177.584 -0.109 0.000 1.191 29 A CA 2.704 54.662 52.037 -0.132 0.000 0.623 29 A CB -1.373 17.491 19.000 -0.226 0.000 0.826 29 A HN 0.202 nan 8.150 nan 0.000 0.444 30 A N -0.663 122.057 122.820 -0.167 0.000 1.902 30 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 30 A C 2.422 179.929 177.584 -0.128 0.000 1.181 30 A CA 1.987 53.936 52.037 -0.148 0.000 0.623 30 A CB -1.407 17.477 19.000 -0.192 0.000 0.818 30 A HN 0.729 nan 8.150 nan 0.000 0.443 31 G N -0.459 108.243 108.800 -0.163 0.000 2.433 31 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 31 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 31 G C 1.599 176.473 174.900 -0.044 0.000 1.186 31 G CA 1.834 46.858 45.100 -0.126 0.000 0.779 31 G HN 0.804 nan 8.290 nan 0.000 0.543 32 T N -0.811 113.742 114.554 -0.002 0.000 3.361 32 T HA 0.251 4.601 4.350 -0.000 0.000 0.251 32 T C 1.905 176.604 174.700 -0.001 0.000 1.131 32 T CA 0.661 62.773 62.100 0.020 0.000 1.001 32 T CB 0.065 68.964 68.868 0.052 0.000 1.003 32 T HN 0.240 nan 8.240 nan 0.000 0.558 33 L N -0.265 120.945 121.223 -0.022 0.000 2.185 33 L HA 0.174 4.514 4.340 -0.000 0.000 0.198 33 L C 2.783 179.644 176.870 -0.015 0.000 1.079 33 L CA 0.615 55.444 54.840 -0.019 0.000 0.780 33 L CB -0.336 41.703 42.059 -0.034 0.000 0.955 33 L HN 0.211 nan 8.230 nan 0.000 0.462 34 Q N 0.124 119.910 119.800 -0.023 0.000 2.187 34 Q HA -0.238 4.102 4.340 -0.000 0.000 0.199 34 Q C 1.813 177.806 176.000 -0.011 0.000 0.957 34 Q CA 1.425 57.217 55.803 -0.019 0.000 0.857 34 Q CB -0.309 28.411 28.738 -0.029 0.000 0.929 34 Q HN 0.651 nan 8.270 nan 0.000 0.453 35 E N 0.957 121.151 120.200 -0.010 0.000 2.396 35 E HA -0.150 4.200 4.350 -0.000 0.000 0.200 35 E C 1.823 178.427 176.600 0.008 0.000 1.023 35 E CA 0.463 56.863 56.400 0.000 0.000 0.857 35 E CB -0.223 29.481 29.700 0.006 0.000 0.775 35 E HN 0.545 nan 8.360 nan 0.000 0.525 36 I N 1.031 121.605 120.570 0.008 0.000 2.454 36 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 36 I C 2.256 178.381 176.117 0.013 0.000 1.156 36 I CA 0.788 62.096 61.300 0.014 0.000 1.433 36 I CB -0.236 37.772 38.000 0.013 0.000 1.082 36 I HN 0.064 nan 8.210 nan 0.000 0.432 37 E N 0.924 121.128 120.200 0.006 0.000 2.085 37 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 37 E C 2.261 178.865 176.600 0.007 0.000 0.994 37 E CA 1.504 57.906 56.400 0.004 0.000 0.801 37 E CB -0.509 29.190 29.700 -0.001 0.000 0.743 37 E HN 0.559 nan 8.360 nan 0.000 0.453 38 G N 0.834 109.641 108.800 0.010 0.000 2.479 38 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 38 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 38 G C 1.622 176.538 174.900 0.027 0.000 1.115 38 G CA 0.645 45.755 45.100 0.016 0.000 0.757 38 G HN 0.229 nan 8.290 nan 0.000 0.560 39 I N 0.307 120.894 120.570 0.029 0.000 2.927 39 I HA 0.158 4.328 4.170 -0.000 0.000 0.268 39 I C 2.972 179.114 176.117 0.041 0.000 1.153 39 I CA 0.618 61.946 61.300 0.047 0.000 1.459 39 I CB -0.112 37.916 38.000 0.048 0.000 1.149 39 I HN 0.108 nan 8.210 nan 0.000 0.443 40 A N 1.053 123.886 122.820 0.022 0.000 2.178 40 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 40 A C 2.228 179.799 177.584 -0.022 0.000 1.157 40 A CA 1.396 53.436 52.037 0.005 0.000 0.689 40 A CB -0.270 18.731 19.000 0.002 0.000 0.787 40 A HN 0.226 nan 8.150 nan 0.000 0.465 41 K N -0.829 119.566 120.400 -0.009 0.000 2.121 41 K HA 0.205 4.525 4.320 -0.000 0.000 0.203 41 K C 2.211 178.805 176.600 -0.010 0.000 1.041 41 K CA 1.002 57.277 56.287 -0.019 0.000 0.969 41 K CB -0.773 31.726 32.500 -0.002 0.000 0.799 41 K HN 0.337 nan 8.250 nan 0.000 0.456 42 A N 1.815 124.656 122.820 0.035 0.000 2.194 42 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 42 A C 2.100 179.735 177.584 0.085 0.000 1.162 42 A CA 1.885 53.971 52.037 0.081 0.000 0.674 42 A CB -0.464 18.620 19.000 0.139 0.000 0.789 42 A HN 0.333 nan 8.150 nan 0.000 0.470 43 A N -0.162 122.674 122.820 0.028 0.000 1.858 43 A HA 0.355 4.675 4.320 -0.000 0.000 0.215 43 A C 2.468 179.827 177.584 -0.375 0.000 1.320 43 A CA 1.457 53.495 52.037 0.001 0.000 0.601 43 A CB -1.470 17.517 19.000 -0.021 0.000 0.976 43 A HN 1.245 nan 8.150 nan 0.000 0.470 44 A N -0.206 122.262 122.820 -0.587 0.000 2.067 44 A HA -0.304 4.016 4.320 -0.000 0.000 0.224 44 A C 1.791 179.238 177.584 -0.228 0.000 1.172 44 A CA 2.308 54.001 52.037 -0.573 0.000 0.662 44 A CB -0.800 18.041 19.000 -0.265 0.000 0.814 44 A HN 0.725 nan 8.150 nan 0.000 0.468 45 E N -0.678 119.467 120.200 -0.093 0.000 2.028 45 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 45 E C 2.374 179.018 176.600 0.073 0.000 0.984 45 E CA 0.887 57.291 56.400 0.006 0.000 0.800 45 E CB -0.308 29.405 29.700 0.022 0.000 0.758 45 E HN 0.626 nan 8.360 nan 0.000 0.448 46 A N 1.153 124.055 122.820 0.136 0.000 2.070 46 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 46 A C 1.572 179.289 177.584 0.222 0.000 1.159 46 A CA 1.484 53.622 52.037 0.169 0.000 0.656 46 A CB -0.640 18.457 19.000 0.162 0.000 0.800 46 A HN 0.206 nan 8.150 nan 0.000 0.453 47 H N -0.486 118.596 119.070 0.020 0.000 2.284 47 H HA 0.034 4.590 4.556 -0.000 0.000 0.304 47 H C 2.446 177.787 175.328 0.021 0.000 1.069 47 H CA 1.033 57.092 56.048 0.020 0.000 1.327 47 H CB -1.130 28.644 29.762 0.021 0.000 1.387 47 H HN 0.394 nan 8.280 nan 0.000 0.498 48 G N 0.416 109.317 108.800 0.167 0.000 2.475 48 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 48 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 48 G C 1.712 176.657 174.900 0.076 0.000 1.125 48 G CA 1.450 46.606 45.100 0.092 0.000 0.755 48 G HN 0.332 nan 8.290 nan 0.000 0.565 49 V N 0.995 120.956 119.914 0.078 0.000 2.719 49 V HA -0.020 4.100 4.120 -0.000 0.000 0.252 49 V C 2.657 178.779 176.094 0.047 0.000 1.065 49 V CA 0.978 63.312 62.300 0.057 0.000 1.086 49 V CB -0.220 31.635 31.823 0.052 0.000 0.700 49 V HN 0.416 nan 8.190 nan 0.000 0.467 50 I N -0.359 120.239 120.570 0.047 0.000 2.493 50 I HA -0.163 4.007 4.170 -0.000 0.000 0.254 50 I C 2.659 178.795 176.117 0.031 0.000 1.160 50 I CA 1.152 62.467 61.300 0.025 0.000 1.445 50 I CB -0.436 37.565 38.000 0.001 0.000 1.086 50 I HN 0.230 nan 8.210 nan 0.000 0.433 51 R N 1.006 121.536 120.500 0.049 0.000 2.115 51 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 51 R C 1.896 178.242 176.300 0.077 0.000 1.111 51 R CA 1.206 57.345 56.100 0.065 0.000 0.976 51 R CB -0.265 30.076 30.300 0.068 0.000 0.870 51 R HN 0.493 nan 8.270 nan 0.000 0.445 52 N N -0.106 118.629 118.700 0.059 0.000 2.300 52 N HA -0.048 4.692 4.740 -0.000 0.000 0.179 52 N C 1.531 177.062 175.510 0.035 0.000 1.016 52 N CA 1.011 54.096 53.050 0.057 0.000 0.876 52 N CB -0.024 38.489 38.487 0.043 0.000 0.979 52 N HN 0.042 nan 8.380 nan 0.000 0.432 53 S N 0.247 115.956 115.700 0.015 0.000 2.388 53 S HA -0.010 4.460 4.470 -0.000 0.000 0.223 53 S C 2.016 176.579 174.600 -0.061 0.000 1.034 53 S CA 0.826 59.016 58.200 -0.016 0.000 0.963 53 S CB -0.300 62.895 63.200 -0.008 0.000 0.827 53 S HN 0.308 nan 8.310 nan 0.000 0.481 54 T N 0.222 114.752 114.554 -0.040 0.000 2.833 54 T HA -0.042 4.308 4.350 -0.000 0.000 0.269 54 T C -0.309 174.258 174.700 -0.222 0.000 1.054 54 T CA 1.212 63.261 62.100 -0.085 0.000 1.135 54 T CB -0.159 68.714 68.868 0.009 0.000 0.869 54 T HN 0.322 nan 8.240 nan 0.000 0.466 55 Y N 0.046 120.351 120.300 0.008 0.000 2.541 55 Y HA 0.523 5.073 4.550 -0.000 0.000 0.350 55 Y C 0.229 176.134 175.900 0.008 0.000 1.075 55 Y CA -1.154 56.951 58.100 0.008 0.000 1.302 55 Y CB 1.389 39.853 38.460 0.007 0.000 1.094 55 Y HN 0.007 nan 8.280 nan 0.000 0.579 56 G N 3.040 111.887 108.800 0.078 0.000 4.132 56 G HA2 0.101 4.061 3.960 -0.000 0.000 0.269 56 G HA3 0.101 4.061 3.960 -0.000 0.000 0.269 56 G C -0.942 173.968 174.900 0.016 0.000 2.594 56 G CA -0.958 44.188 45.100 0.075 0.000 0.600 56 G HN 0.392 nan 8.290 nan 0.000 0.341 57 R N 1.724 122.256 120.500 0.052 0.000 2.501 57 R HA 0.347 4.687 4.340 -0.000 0.000 0.319 57 R C 1.234 177.537 176.300 0.005 0.000 0.913 57 R CA 1.024 57.130 56.100 0.009 0.000 1.104 57 R CB -0.097 30.269 30.300 0.109 0.000 0.901 57 R HN 1.670 nan 8.270 nan 0.000 0.407 58 A N 2.698 125.504 122.820 -0.024 0.000 6.458 58 A HA -0.273 4.047 4.320 -0.000 0.000 0.279 58 A C 0.052 177.634 177.584 -0.004 0.000 2.024 58 A CA 1.411 53.440 52.037 -0.013 0.000 0.770 58 A CB -0.511 18.486 19.000 -0.004 0.000 1.107 58 A HN 0.891 nan 8.150 nan 0.000 0.396 59 Q N -3.374 116.425 119.800 -0.001 0.000 3.025 59 Q HA 0.499 4.839 4.340 -0.000 0.000 0.333 59 Q C -0.637 175.365 176.000 0.002 0.000 0.808 59 Q CA 0.123 55.927 55.803 0.002 0.000 0.927 59 Q CB 0.301 29.040 28.738 0.000 0.000 1.413 59 Q HN 2.357 nan 8.270 nan 0.000 0.486 60 A N 1.003 123.825 122.820 0.004 0.000 2.610 60 A HA 0.366 4.686 4.320 -0.000 0.000 0.291 60 A C -0.034 177.553 177.584 0.006 0.000 1.116 60 A CA 0.867 52.907 52.037 0.005 0.000 0.963 60 A CB 0.323 19.326 19.000 0.005 0.000 1.220 60 A HN 0.562 nan 8.150 nan 0.000 0.530 61 E N 0.311 120.514 120.200 0.004 0.000 9.128 61 E HA -0.216 4.134 4.350 -0.000 0.000 0.466 61 E C -0.950 175.652 176.600 0.003 0.000 1.362 61 E CA 1.206 57.608 56.400 0.004 0.000 2.366 61 E CB -0.500 29.206 29.700 0.012 0.000 1.025 61 E HN 0.472 nan 8.360 nan 0.000 0.333 62 K N 0.618 121.018 120.400 -0.001 0.000 1.032 62 K HA -0.006 4.314 4.320 -0.000 0.000 1.058 62 K C -1.073 175.520 176.600 -0.012 0.000 0.527 62 K CA 0.741 57.026 56.287 -0.003 0.000 0.772 62 K CB -0.834 31.666 32.500 0.000 0.000 3.528 62 K HN 0.574 nan 8.250 nan 0.000 0.104 63 S N 3.463 119.150 115.700 -0.021 0.000 4.588 63 S HA -0.152 4.318 4.470 -0.000 0.000 0.498 63 S C -1.625 172.959 174.600 -0.027 0.000 0.720 63 S CA 0.177 58.358 58.200 -0.032 0.000 1.257 63 S CB -0.530 62.648 63.200 -0.038 0.000 1.968 63 S HN 0.324 nan 8.310 nan 0.000 0.362 64 P HA 0.109 nan 4.420 nan 0.000 0.265 64 P C 0.463 177.751 177.300 -0.020 0.000 1.222 64 P CA -0.058 63.029 63.100 -0.021 0.000 0.767 64 P CB 0.650 32.337 31.700 -0.021 0.000 0.801 65 E N 2.017 122.209 120.200 -0.013 0.000 2.106 65 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 65 E C 1.844 178.440 176.600 -0.006 0.000 0.984 65 E CA 1.053 57.447 56.400 -0.011 0.000 0.806 65 E CB 0.030 29.726 29.700 -0.007 0.000 0.750 65 E HN 0.583 nan 8.360 nan 0.000 0.458 66 Q N 0.142 119.941 119.800 -0.002 0.000 2.230 66 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 66 Q C 2.229 178.232 176.000 0.005 0.000 0.963 66 Q CA 0.633 56.439 55.803 0.005 0.000 0.866 66 Q CB 0.145 28.888 28.738 0.009 0.000 0.931 66 Q HN 0.349 nan 8.270 nan 0.000 0.452 67 L N 0.439 121.660 121.223 -0.003 0.000 2.027 67 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 67 L C 2.470 179.334 176.870 -0.010 0.000 1.074 67 L CA 1.068 55.904 54.840 -0.006 0.000 0.745 67 L CB -0.888 41.158 42.059 -0.022 0.000 0.898 67 L HN 0.332 nan 8.230 nan 0.000 0.433 68 L N -1.460 119.752 121.223 -0.019 0.000 2.265 68 L HA 0.062 4.402 4.340 -0.000 0.000 0.215 68 L C 2.275 179.146 176.870 0.002 0.000 1.117 68 L CA 1.732 56.561 54.840 -0.018 0.000 0.782 68 L CB -1.341 40.701 42.059 -0.027 0.000 0.914 68 L HN 0.052 nan 8.230 nan 0.000 0.441 69 G N -0.044 108.759 108.800 0.006 0.000 2.432 69 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.219 69 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.219 69 G C 1.378 176.297 174.900 0.031 0.000 1.135 69 G CA 0.992 46.102 45.100 0.016 0.000 0.767 69 G HN 0.294 nan 8.290 nan 0.000 0.550 70 V N 0.846 120.781 119.914 0.035 0.000 2.302 70 V HA -0.002 4.118 4.120 -0.000 0.000 0.243 70 V C 2.858 179.000 176.094 0.081 0.000 1.036 70 V CA 1.089 63.422 62.300 0.055 0.000 1.020 70 V CB -0.375 31.474 31.823 0.044 0.000 0.657 70 V HN 0.317 nan 8.190 nan 0.000 0.453 71 L N -0.371 120.885 121.223 0.055 0.000 2.079 71 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 71 L C 2.685 179.627 176.870 0.120 0.000 1.081 71 L CA 1.409 56.297 54.840 0.081 0.000 0.752 71 L CB -0.755 41.324 42.059 0.032 0.000 0.896 71 L HN 0.366 nan 8.230 nan 0.000 0.433 72 Q N 0.299 120.142 119.800 0.072 0.000 2.119 72 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 72 Q C 2.347 178.389 176.000 0.071 0.000 0.972 72 Q CA 1.415 57.251 55.803 0.055 0.000 0.847 72 Q CB -0.053 28.699 28.738 0.024 0.000 0.903 72 Q HN 0.446 nan 8.270 nan 0.000 0.433 73 R N -1.022 119.530 120.500 0.086 0.000 2.115 73 R HA -0.136 4.204 4.340 -0.000 0.000 0.226 73 R C 2.082 178.460 176.300 0.131 0.000 1.100 73 R CA 1.140 57.293 56.100 0.088 0.000 0.980 73 R CB -0.134 30.215 30.300 0.082 0.000 0.875 73 R HN 0.273 nan 8.270 nan 0.000 0.445 74 Y N 0.886 121.207 120.300 0.035 0.000 2.153 74 Y HA -0.146 4.404 4.550 -0.000 0.000 0.289 74 Y C 2.390 178.320 175.900 0.049 0.000 1.119 74 Y CA 1.367 59.495 58.100 0.047 0.000 1.116 74 Y CB -0.121 38.370 38.460 0.053 0.000 1.004 74 Y HN -0.052 nan 8.280 nan 0.000 0.501 75 Q N 0.001 119.961 119.800 0.267 0.000 2.234 75 Q HA -0.257 4.083 4.340 -0.000 0.000 0.206 75 Q C 1.548 177.568 176.000 0.033 0.000 0.980 75 Q CA 1.895 57.776 55.803 0.131 0.000 0.869 75 Q CB -0.214 28.613 28.738 0.150 0.000 0.912 75 Q HN 0.602 nan 8.270 nan 0.000 0.436 76 D N -0.403 120.018 120.400 0.034 0.000 2.097 76 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 76 D C 1.720 178.043 176.300 0.039 0.000 0.984 76 D CA 0.736 54.743 54.000 0.012 0.000 0.826 76 D CB -0.026 40.781 40.800 0.011 0.000 0.973 76 D HN 0.215 nan 8.370 nan 0.000 0.460 77 L N 0.116 121.329 121.223 -0.016 0.000 2.027 77 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 77 L C 2.282 179.116 176.870 -0.060 0.000 1.074 77 L CA 1.444 56.262 54.840 -0.036 0.000 0.745 77 L CB -0.741 41.267 42.059 -0.085 0.000 0.898 77 L HN 0.238 nan 8.230 nan 0.000 0.433 78 C N -0.420 118.776 119.300 -0.173 0.000 2.398 78 C HA -0.261 4.199 4.460 -0.000 0.000 0.276 78 C C 2.765 177.758 174.990 0.005 0.000 1.222 78 C CA 1.173 60.109 59.018 -0.137 0.000 1.746 78 C CB -1.517 26.111 27.740 -0.188 0.000 2.039 78 C HN 0.708 nan 8.230 nan 0.000 0.470 79 H N 1.769 120.811 119.070 -0.047 0.000 2.265 79 H HA -0.135 4.421 4.556 -0.000 0.000 0.295 79 H C 1.942 177.301 175.328 0.052 0.000 1.084 79 H CA 2.288 58.338 56.048 0.003 0.000 1.261 79 H CB -0.680 29.078 29.762 -0.007 0.000 1.360 79 H HN 0.477 nan 8.280 nan 0.000 0.487 80 N N 0.659 119.425 118.700 0.110 0.000 2.005 80 N HA -0.169 4.571 4.740 -0.000 0.000 0.199 80 N C 2.332 177.823 175.510 -0.032 0.000 1.054 80 N CA 1.748 54.825 53.050 0.046 0.000 0.864 80 N CB -0.836 37.726 38.487 0.125 0.000 1.063 80 N HN 0.201 nan 8.380 nan 0.000 0.428 81 V N 1.217 121.131 119.914 0.000 0.000 2.250 81 V HA -0.302 3.818 4.120 -0.000 0.000 0.253 81 V C 2.189 178.245 176.094 -0.062 0.000 1.065 81 V CA 2.047 64.336 62.300 -0.018 0.000 1.039 81 V CB -0.897 30.921 31.823 -0.009 0.000 0.647 81 V HN 0.341 nan 8.190 nan 0.000 0.446 82 Y N 0.004 120.213 120.300 -0.152 0.000 2.207 82 Y HA -0.316 4.234 4.550 -0.000 0.000 0.287 82 Y C 2.530 178.301 175.900 -0.215 0.000 1.156 82 Y CA 2.021 60.023 58.100 -0.164 0.000 1.182 82 Y CB -0.506 37.869 38.460 -0.142 0.000 0.979 82 Y HN 0.293 nan 8.280 nan 0.000 0.521 83 C N 0.295 119.499 119.300 -0.160 0.000 2.446 83 C HA -0.171 4.289 4.460 -0.000 0.000 0.277 83 C C 2.567 177.317 174.990 -0.401 0.000 1.275 83 C CA 1.288 60.156 59.018 -0.250 0.000 1.727 83 C CB -1.101 26.513 27.740 -0.210 0.000 2.010 83 C HN 0.622 nan 8.230 nan 0.000 0.486 84 Q N 0.859 120.434 119.800 -0.374 0.000 2.124 84 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 84 Q C 2.452 177.948 176.000 -0.840 0.000 0.977 84 Q CA 1.738 57.141 55.803 -0.666 0.000 0.850 84 Q CB -0.290 28.387 28.738 -0.101 0.000 0.901 84 Q HN 0.754 nan 8.270 nan 0.000 0.429 85 A N 1.175 123.677 122.820 -0.530 0.000 1.854 85 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 85 A C 1.921 179.192 177.584 -0.523 0.000 1.192 85 A CA 1.011 52.766 52.037 -0.470 0.000 0.611 85 A CB -0.302 18.488 19.000 -0.351 0.000 0.832 85 A HN 0.135 nan 8.150 nan 0.000 0.442 86 E N -0.057 119.791 120.200 -0.587 0.000 2.333 86 E HA -0.136 4.214 4.350 -0.000 0.000 0.200 86 E C 1.885 178.241 176.600 -0.406 0.000 1.010 86 E CA 1.573 57.675 56.400 -0.496 0.000 0.841 86 E CB -0.474 28.913 29.700 -0.523 0.000 0.757 86 E HN 0.655 nan 8.360 nan 0.000 0.508 87 T N 0.508 114.725 114.554 -0.561 0.000 2.894 87 T HA 0.070 4.420 4.350 -0.000 0.000 0.258 87 T C 2.097 176.525 174.700 -0.454 0.000 1.043 87 T CA 0.359 62.133 62.100 -0.543 0.000 1.141 87 T CB 0.035 68.348 68.868 -0.924 0.000 0.873 87 T HN 0.125 nan 8.240 nan 0.000 0.449 88 I N 1.070 121.294 120.570 -0.577 0.000 2.252 88 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 88 I C 2.834 178.858 176.117 -0.155 0.000 1.102 88 I CA 1.140 62.250 61.300 -0.316 0.000 1.385 88 I CB -0.411 37.406 38.000 -0.304 0.000 1.064 88 I HN 0.135 nan 8.210 nan 0.000 0.414 89 R N 1.113 121.493 120.500 -0.200 0.000 2.083 89 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 89 R C 2.366 178.609 176.300 -0.095 0.000 1.137 89 R CA 2.544 58.562 56.100 -0.137 0.000 0.951 89 R CB -0.433 29.761 30.300 -0.177 0.000 0.851 89 R HN 0.410 nan 8.270 nan 0.000 0.434 90 T N -0.333 114.153 114.554 -0.113 0.000 2.684 90 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 90 T C 1.992 176.691 174.700 -0.002 0.000 1.036 90 T CA 1.495 63.563 62.100 -0.054 0.000 1.148 90 T CB -0.629 68.208 68.868 -0.052 0.000 0.863 90 T HN 0.073 nan 8.240 nan 0.000 0.436 91 V N 1.385 121.304 119.914 0.009 0.000 2.469 91 V HA -0.132 3.988 4.120 -0.000 0.000 0.251 91 V C 2.467 178.612 176.094 0.084 0.000 1.064 91 V CA 1.433 63.777 62.300 0.073 0.000 1.066 91 V CB -0.686 31.209 31.823 0.120 0.000 0.667 91 V HN 0.516 nan 8.190 nan 0.000 0.461 92 I N 0.063 120.669 120.570 0.059 0.000 2.339 92 I HA -0.073 4.097 4.170 -0.000 0.000 0.245 92 I C 2.640 178.774 176.117 0.028 0.000 1.096 92 I CA 1.118 62.452 61.300 0.057 0.000 1.408 92 I CB -0.661 37.367 38.000 0.045 0.000 1.092 92 I HN 0.240 nan 8.210 nan 0.000 0.423 93 A N 1.200 124.020 122.820 -0.001 0.000 2.084 93 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 93 A C 2.068 179.660 177.584 0.013 0.000 1.161 93 A CA 1.434 53.463 52.037 -0.013 0.000 0.653 93 A CB -0.628 18.354 19.000 -0.031 0.000 0.802 93 A HN 0.371 nan 8.150 nan 0.000 0.457 94 I N -1.484 119.107 120.570 0.035 0.000 3.059 94 I HA 0.007 4.177 4.170 -0.000 0.000 0.270 94 I C 1.717 177.871 176.117 0.062 0.000 1.238 94 I CA 0.997 62.331 61.300 0.056 0.000 1.478 94 I CB -0.862 37.190 38.000 0.086 0.000 1.097 94 I HN 0.153 nan 8.210 nan 0.000 0.455 95 R N -0.049 120.487 120.500 0.060 0.000 2.468 95 R HA 0.340 4.680 4.340 -0.000 0.000 0.280 95 R C 0.329 176.664 176.300 0.058 0.000 0.963 95 R CA -0.060 56.078 56.100 0.063 0.000 1.083 95 R CB -0.027 30.317 30.300 0.073 0.000 1.200 95 R HN 0.147 nan 8.270 nan 0.000 0.541 96 I N 3.882 124.485 120.570 0.054 0.000 2.421 96 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 96 I C -1.470 174.689 176.117 0.070 0.000 1.089 96 I CA -1.585 59.757 61.300 0.071 0.000 1.354 96 I CB 0.503 38.546 38.000 0.071 0.000 1.413 96 I HN -0.018 nan 8.210 nan 0.000 0.513 97 P HA -0.018 nan 4.420 nan 0.000 0.272 97 P C -0.246 177.096 177.300 0.069 0.000 1.254 97 P CA -0.452 62.682 63.100 0.058 0.000 0.795 97 P CB 0.544 32.271 31.700 0.045 0.000 1.022 98 E N 0.329 120.562 120.200 0.054 0.000 2.480 98 E HA -0.134 4.216 4.350 -0.000 0.000 0.258 98 E C -0.114 176.530 176.600 0.074 0.000 0.984 98 E CA -0.049 56.388 56.400 0.062 0.000 0.930 98 E CB -0.051 29.670 29.700 0.036 0.000 0.936 98 E HN 0.403 nan 8.360 nan 0.000 0.466 99 H N 5.031 124.110 119.070 0.015 0.000 2.929 99 H HA 0.112 4.668 4.556 -0.000 0.000 0.317 99 H C -0.408 174.922 175.328 0.002 0.000 1.031 99 H CA 0.869 56.923 56.048 0.010 0.000 1.466 99 H CB 0.320 30.090 29.762 0.012 0.000 1.482 99 H HN 0.581 nan 8.280 nan 0.000 0.561 100 K N 2.325 122.368 120.400 -0.595 0.000 2.580 100 K HA 0.255 4.575 4.320 -0.000 0.000 0.288 100 K C -0.770 175.602 176.600 -0.380 0.000 1.041 100 K CA -1.007 54.996 56.287 -0.473 0.000 0.855 100 K CB 0.673 33.055 32.500 -0.197 0.000 1.543 100 K HN 0.329 nan 8.250 nan 0.000 0.388 101 E N 0.473 120.539 120.200 -0.225 0.000 2.405 101 E HA 0.214 4.564 4.350 -0.000 0.000 0.214 101 E C -1.226 175.316 176.600 -0.096 0.000 1.101 101 E CA -0.004 56.310 56.400 -0.144 0.000 1.254 101 E CB 0.494 30.132 29.700 -0.103 0.000 1.240 101 E HN 0.367 nan 8.360 nan 0.000 0.439 102 E N -0.986 119.158 120.200 -0.093 0.000 2.458 102 E HA 0.230 4.580 4.350 -0.000 0.000 0.278 102 E C -0.620 175.945 176.600 -0.058 0.000 1.004 102 E CA -0.877 55.483 56.400 -0.067 0.000 0.823 102 E CB 1.178 30.841 29.700 -0.062 0.000 1.396 102 E HN -0.098 nan 8.360 nan 0.000 0.463 103 D N 0.156 120.527 120.400 -0.048 0.000 3.044 103 D HA -0.199 4.441 4.640 -0.000 0.000 0.223 103 D C 0.406 176.684 176.300 -0.036 0.000 1.191 103 D CA 0.690 54.667 54.000 -0.039 0.000 0.881 103 D CB -0.618 40.164 40.800 -0.031 0.000 1.115 103 D HN 0.319 nan 8.370 nan 0.000 0.408 104 N N -0.145 118.529 118.700 -0.044 0.000 2.627 104 N HA -0.033 4.707 4.740 -0.000 0.000 0.196 104 N C 1.509 176.998 175.510 -0.036 0.000 1.268 104 N CA 0.359 53.383 53.050 -0.043 0.000 0.904 104 N CB 0.045 38.497 38.487 -0.058 0.000 1.016 104 N HN 0.490 nan 8.380 nan 0.000 0.448 105 L N -0.542 120.661 121.223 -0.032 0.000 2.023 105 L HA -0.026 4.314 4.340 -0.000 0.000 0.205 105 L C 2.508 179.365 176.870 -0.023 0.000 1.073 105 L CA 1.323 56.145 54.840 -0.030 0.000 0.745 105 L CB -0.900 41.139 42.059 -0.034 0.000 0.900 105 L HN 0.156 nan 8.230 nan 0.000 0.435 106 G N 0.133 108.920 108.800 -0.022 0.000 2.433 106 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 106 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 106 G C 1.598 176.507 174.900 0.015 0.000 1.186 106 G CA 1.020 46.111 45.100 -0.015 0.000 0.779 106 G HN 0.185 nan 8.290 nan 0.000 0.543 107 V N 1.899 121.827 119.914 0.024 0.000 2.324 107 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 107 V C 3.334 179.480 176.094 0.087 0.000 1.060 107 V CA 2.107 64.448 62.300 0.068 0.000 1.042 107 V CB -1.271 30.572 31.823 0.034 0.000 0.650 107 V HN 0.489 nan 8.190 nan 0.000 0.450 108 A N 0.072 122.899 122.820 0.012 0.000 1.892 108 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 108 A C 2.436 180.061 177.584 0.069 0.000 1.188 108 A CA 2.383 54.423 52.037 0.005 0.000 0.631 108 A CB -0.883 18.107 19.000 -0.018 0.000 0.822 108 A HN 0.349 nan 8.150 nan 0.000 0.447 109 V N 0.157 120.101 119.914 0.049 0.000 2.252 109 V HA -0.393 3.727 4.120 -0.000 0.000 0.249 109 V C 2.692 178.835 176.094 0.081 0.000 1.056 109 V CA 2.455 64.784 62.300 0.048 0.000 1.022 109 V CB -1.114 30.718 31.823 0.014 0.000 0.641 109 V HN 0.683 nan 8.190 nan 0.000 0.445 110 Q N -0.808 119.052 119.800 0.100 0.000 2.062 110 Q HA -0.297 4.043 4.340 -0.000 0.000 0.209 110 Q C 2.221 178.281 176.000 0.100 0.000 0.996 110 Q CA 2.392 58.256 55.803 0.102 0.000 0.859 110 Q CB -0.405 28.404 28.738 0.118 0.000 0.920 110 Q HN 0.721 nan 8.270 nan 0.000 0.415 111 H N 0.166 119.251 119.070 0.025 0.000 2.319 111 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 111 H C 2.042 177.384 175.328 0.024 0.000 1.092 111 H CA 1.603 57.665 56.048 0.023 0.000 1.302 111 H CB -0.406 29.369 29.762 0.021 0.000 1.373 111 H HN 0.380 nan 8.280 nan 0.000 0.497 112 A N 0.200 123.111 122.820 0.152 0.000 1.883 112 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 112 A C 2.632 180.257 177.584 0.069 0.000 1.186 112 A CA 2.006 54.098 52.037 0.091 0.000 0.624 112 A CB -0.944 18.098 19.000 0.071 0.000 0.822 112 A HN 0.258 nan 8.150 nan 0.000 0.444 113 V N -0.037 119.919 119.914 0.070 0.000 2.407 113 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 113 V C 2.530 178.650 176.094 0.044 0.000 1.055 113 V CA 1.804 64.146 62.300 0.069 0.000 1.049 113 V CB -0.781 31.096 31.823 0.089 0.000 0.662 113 V HN 0.554 nan 8.190 nan 0.000 0.455 114 L N -0.539 120.694 121.223 0.016 0.000 2.083 114 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 114 L C 2.602 179.464 176.870 -0.013 0.000 1.083 114 L CA 1.709 56.534 54.840 -0.025 0.000 0.752 114 L CB -0.461 41.541 42.059 -0.096 0.000 0.899 114 L HN 0.284 nan 8.230 nan 0.000 0.433 115 K N -0.197 120.210 120.400 0.011 0.000 2.147 115 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 115 K C 2.029 178.645 176.600 0.025 0.000 1.049 115 K CA 1.220 57.520 56.287 0.022 0.000 0.936 115 K CB -0.056 32.468 32.500 0.041 0.000 0.722 115 K HN 0.282 nan 8.250 nan 0.000 0.446 116 I N 0.534 121.124 120.570 0.033 0.000 2.333 116 I HA -0.209 3.961 4.170 -0.000 0.000 0.246 116 I C 1.848 177.982 176.117 0.027 0.000 1.106 116 I CA 1.098 62.421 61.300 0.038 0.000 1.411 116 I CB 0.110 38.140 38.000 0.050 0.000 1.082 116 I HN 0.142 nan 8.210 nan 0.000 0.420 117 I N 1.142 121.720 120.570 0.013 0.000 2.179 117 I HA -0.345 3.825 4.170 -0.000 0.000 0.242 117 I C 2.227 178.329 176.117 -0.025 0.000 1.088 117 I CA 1.934 63.224 61.300 -0.016 0.000 1.357 117 I CB -0.574 37.401 38.000 -0.042 0.000 1.051 117 I HN 0.349 nan 8.210 nan 0.000 0.409 118 D N 1.136 121.523 120.400 -0.022 0.000 2.154 118 D HA -0.283 4.357 4.640 -0.000 0.000 0.190 118 D C 2.010 178.315 176.300 0.008 0.000 1.003 118 D CA 1.944 55.936 54.000 -0.014 0.000 0.849 118 D CB -0.066 40.729 40.800 -0.008 0.000 0.942 118 D HN 0.334 nan 8.370 nan 0.000 0.446 119 E N -0.280 119.932 120.200 0.019 0.000 2.070 119 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 119 E C 2.418 179.040 176.600 0.037 0.000 1.004 119 E CA 0.671 57.090 56.400 0.032 0.000 0.805 119 E CB -0.281 29.445 29.700 0.044 0.000 0.744 119 E HN 0.373 nan 8.360 nan 0.000 0.451 120 L N 1.089 122.333 121.223 0.035 0.000 2.013 120 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 120 L C 2.354 179.250 176.870 0.044 0.000 1.073 120 L CA 1.615 56.478 54.840 0.038 0.000 0.753 120 L CB -0.309 41.760 42.059 0.016 0.000 0.890 120 L HN 0.228 nan 8.230 nan 0.000 0.432 121 E N -0.167 120.056 120.200 0.040 0.000 2.118 121 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 121 E C 2.151 178.828 176.600 0.128 0.000 0.992 121 E CA 1.441 57.913 56.400 0.120 0.000 0.804 121 E CB -0.145 29.608 29.700 0.087 0.000 0.741 121 E HN 0.572 nan 8.360 nan 0.000 0.458 122 I N 1.325 121.938 120.570 0.071 0.000 2.226 122 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 122 I C 2.273 178.405 176.117 0.026 0.000 1.100 122 I CA 0.931 62.258 61.300 0.044 0.000 1.374 122 I CB -0.283 37.733 38.000 0.026 0.000 1.057 122 I HN 0.004 nan 8.210 nan 0.000 0.413 123 K N 0.573 120.986 120.400 0.022 0.000 2.057 123 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 123 K C 2.008 178.621 176.600 0.022 0.000 1.049 123 K CA 2.038 58.326 56.287 0.000 0.000 0.931 123 K CB -0.938 31.563 32.500 0.003 0.000 0.714 123 K HN 0.467 nan 8.250 nan 0.000 0.440 124 T N -1.123 113.452 114.554 0.037 0.000 3.160 124 T HA 0.083 4.433 4.350 -0.000 0.000 0.257 124 T C 1.574 176.277 174.700 0.004 0.000 1.147 124 T CA 0.384 62.496 62.100 0.020 0.000 1.064 124 T CB -0.138 68.752 68.868 0.037 0.000 0.949 124 T HN 0.074 nan 8.240 nan 0.000 0.526 125 L N -0.572 120.656 121.223 0.008 0.000 2.858 125 L HA 0.451 4.791 4.340 -0.000 0.000 0.251 125 L C 2.428 179.301 176.870 0.004 0.000 1.149 125 L CA 0.172 55.002 54.840 -0.016 0.000 0.955 125 L CB 0.202 42.234 42.059 -0.044 0.000 1.289 125 L HN 0.398 nan 8.230 nan 0.000 0.542 126 G N -1.056 107.755 108.800 0.018 0.000 2.838 126 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.210 126 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.210 126 G C 1.180 176.104 174.900 0.039 0.000 1.153 126 G CA 0.484 45.593 45.100 0.014 0.000 0.778 126 G HN 0.266 nan 8.290 nan 0.000 0.539 127 S N -0.894 114.861 115.700 0.090 0.000 2.679 127 S HA 0.160 4.630 4.470 -0.000 0.000 0.258 127 S C 1.828 176.598 174.600 0.284 0.000 1.068 127 S CA 0.213 58.518 58.200 0.175 0.000 1.115 127 S CB 0.832 64.180 63.200 0.247 0.000 1.078 127 S HN 0.340 nan 8.310 nan 0.000 0.603 128 G N 1.125 110.023 108.800 0.164 0.000 3.234 128 G HA2 0.096 4.056 3.960 -0.000 0.000 0.221 128 G HA3 0.096 4.056 3.960 -0.000 0.000 0.221 128 G C 0.623 175.576 174.900 0.089 0.000 1.229 128 G CA 0.292 45.460 45.100 0.112 0.000 0.909 128 G HN 0.239 nan 8.290 nan 0.000 0.510 129 E N -0.623 119.643 120.200 0.109 0.000 2.679 129 E HA 0.056 4.406 4.350 -0.000 0.000 0.221 129 E C 1.497 178.152 176.600 0.092 0.000 0.928 129 E CA -0.113 56.330 56.400 0.072 0.000 1.296 129 E CB 0.256 29.980 29.700 0.039 0.000 1.235 129 E HN 0.325 nan 8.360 nan 0.000 0.622 130 K N 0.761 121.243 120.400 0.135 0.000 2.589 130 K HA -0.020 4.300 4.320 -0.000 0.000 0.195 130 K C 1.812 178.486 176.600 0.124 0.000 1.040 130 K CA 0.648 57.036 56.287 0.168 0.000 0.950 130 K CB 0.098 32.710 32.500 0.187 0.000 0.781 130 K HN -0.120 nan 8.250 nan 0.000 0.486 131 S N -0.164 115.579 115.700 0.071 0.000 2.371 131 S HA -0.005 4.465 4.470 -0.000 0.000 0.219 131 S C 1.941 176.524 174.600 -0.028 0.000 1.040 131 S CA 0.785 58.991 58.200 0.010 0.000 0.958 131 S CB -0.013 63.204 63.200 0.028 0.000 0.860 131 S HN 0.473 nan 8.310 nan 0.000 0.487 132 G N 0.094 108.891 108.800 -0.005 0.000 2.708 132 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.210 132 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.210 132 G C 1.234 176.120 174.900 -0.023 0.000 1.141 132 G CA 1.005 46.093 45.100 -0.021 0.000 0.788 132 G HN 0.550 nan 8.290 nan 0.000 0.531 133 S N -1.192 114.504 115.700 -0.007 0.000 2.593 133 S HA 0.238 4.708 4.470 -0.000 0.000 0.235 133 S C 2.266 176.816 174.600 -0.084 0.000 1.059 133 S CA 1.061 59.276 58.200 0.025 0.000 0.953 133 S CB -0.085 63.192 63.200 0.128 0.000 0.897 133 S HN 0.303 nan 8.310 nan 0.000 0.507 134 G N 0.820 109.485 108.800 -0.224 0.000 2.408 134 G HA2 0.085 4.045 3.960 -0.000 0.000 0.217 134 G HA3 0.085 4.045 3.960 -0.000 0.000 0.217 134 G C 1.150 175.666 174.900 -0.641 0.000 1.150 134 G CA 0.845 45.488 45.100 -0.761 0.000 0.776 134 G HN 0.592 nan 8.290 nan 0.000 0.542 135 G N -0.254 108.354 108.800 -0.320 0.000 3.337 135 G HA2 0.422 4.382 3.960 -0.000 0.000 0.246 135 G HA3 0.422 4.382 3.960 -0.000 0.000 0.246 135 G C 1.314 176.109 174.900 -0.176 0.000 1.131 135 G CA 0.996 45.955 45.100 -0.234 0.000 0.773 135 G HN 0.516 nan 8.290 nan 0.000 0.544 136 A N 1.607 124.332 122.820 -0.158 0.000 2.081 136 A HA 0.245 4.565 4.320 -0.000 0.000 0.214 136 A C 0.556 178.096 177.584 -0.074 0.000 1.158 136 A CA 1.031 53.013 52.037 -0.092 0.000 0.724 136 A CB -0.061 18.914 19.000 -0.042 0.000 0.826 136 A HN 0.329 nan 8.150 nan 0.000 0.463 137 P HA 0.056 nan 4.420 nan 0.000 0.252 137 P C 0.876 178.144 177.300 -0.053 0.000 1.211 137 P CA 1.010 64.095 63.100 -0.025 0.000 0.824 137 P CB 0.315 32.050 31.700 0.059 0.000 1.077 138 T N 0.700 115.191 114.554 -0.105 0.000 2.985 138 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 138 T C -0.666 173.967 174.700 -0.112 0.000 1.076 138 T CA 0.984 63.024 62.100 -0.099 0.000 1.135 138 T CB -1.766 67.024 68.868 -0.129 0.000 0.890 138 T HN 0.291 nan 8.240 nan 0.000 0.480 139 P HA 0.126 nan 4.420 nan 0.000 0.225 139 P C 1.304 178.428 177.300 -0.293 0.000 1.156 139 P CA 0.742 63.676 63.100 -0.277 0.000 0.787 139 P CB -0.141 31.390 31.700 -0.282 0.000 0.802 140 I N -0.675 119.814 120.570 -0.135 0.000 2.585 140 I HA 0.032 4.202 4.170 -0.000 0.000 0.254 140 I C 2.650 178.778 176.117 0.020 0.000 1.129 140 I CA 1.243 62.518 61.300 -0.041 0.000 1.455 140 I CB -1.023 36.964 38.000 -0.021 0.000 1.111 140 I HN -0.065 nan 8.210 nan 0.000 0.433 141 G N 0.834 109.632 108.800 -0.003 0.000 2.408 141 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 141 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 141 G C 1.710 176.633 174.900 0.039 0.000 1.156 141 G CA 0.238 45.349 45.100 0.018 0.000 0.793 141 G HN 0.181 nan 8.290 nan 0.000 0.535 142 M N -0.658 118.963 119.600 0.035 0.000 2.419 142 M HA 0.231 4.711 4.480 -0.000 0.000 0.264 142 M C 0.882 177.314 176.300 0.220 0.000 1.082 142 M CA 0.252 55.599 55.300 0.078 0.000 1.119 142 M CB 0.057 32.680 32.600 0.037 0.000 1.398 142 M HN 0.181 nan 8.290 nan 0.000 0.453 143 Y N 0.031 120.322 120.300 -0.014 0.000 2.286 143 Y HA 0.317 4.867 4.550 -0.000 0.000 0.347 143 Y C 1.331 177.226 175.900 -0.009 0.000 1.351 143 Y CA -0.566 57.528 58.100 -0.011 0.000 1.640 143 Y CB 0.558 39.012 38.460 -0.010 0.000 1.560 143 Y HN 0.188 nan 8.280 nan 0.000 0.574 144 A N 0.496 123.374 122.820 0.098 0.000 2.832 144 A HA -0.253 4.067 4.320 -0.000 0.000 0.280 144 A C 1.192 178.787 177.584 0.019 0.000 1.464 144 A CA 1.010 53.068 52.037 0.035 0.000 0.804 144 A CB -2.579 16.454 19.000 0.056 0.000 1.020 144 A HN 0.821 nan 8.150 nan 0.000 0.563 145 L N -2.776 118.444 121.223 -0.005 0.000 2.261 145 L HA 0.079 4.419 4.340 -0.000 0.000 0.216 145 L C 1.189 178.048 176.870 -0.018 0.000 1.114 145 L CA 1.848 56.684 54.840 -0.006 0.000 0.777 145 L CB -0.143 41.894 42.059 -0.037 0.000 0.910 145 L HN 0.452 nan 8.230 nan 0.000 0.440 146 R N 1.538 122.019 120.500 -0.030 0.000 2.287 146 R HA 0.144 4.484 4.340 -0.000 0.000 0.327 146 R C 0.351 176.643 176.300 -0.013 0.000 1.109 146 R CA -0.417 55.668 56.100 -0.026 0.000 1.013 146 R CB 0.389 30.667 30.300 -0.037 0.000 1.126 146 R HN 0.375 nan 8.270 nan 0.000 0.503 177 P HA -0.045 nan 4.420 nan 0.000 0.234 177 P C 1.427 178.726 177.300 -0.002 0.000 1.167 177 P CA 1.123 64.222 63.100 -0.000 0.000 0.763 177 P CB -0.114 31.587 31.700 0.000 0.000 0.835 178 S N -0.785 114.914 115.700 -0.002 0.000 2.461 178 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 178 S C 1.956 176.555 174.600 -0.002 0.000 1.005 178 S CA 0.069 58.267 58.200 -0.003 0.000 0.942 178 S CB -1.423 61.776 63.200 -0.002 0.000 0.776 178 S HN 0.091 nan 8.310 nan 0.000 0.514 179 L N 0.475 121.699 121.223 0.002 0.000 2.093 179 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 179 L C 2.392 179.264 176.870 0.004 0.000 1.085 179 L CA 1.101 55.944 54.840 0.005 0.000 0.755 179 L CB -0.300 41.765 42.059 0.009 0.000 0.904 179 L HN 0.421 nan 8.230 nan 0.000 0.435 180 L N -0.420 120.803 121.223 0.000 0.000 2.046 180 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 180 L C 2.141 179.005 176.870 -0.009 0.000 1.077 180 L CA 1.776 56.614 54.840 -0.003 0.000 0.747 180 L CB -0.324 41.732 42.059 -0.004 0.000 0.896 180 L HN 0.192 nan 8.230 nan 0.000 0.432 181 L N -0.592 120.623 121.223 -0.013 0.000 2.217 181 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 181 L C 2.477 179.337 176.870 -0.017 0.000 1.107 181 L CA 1.203 56.030 54.840 -0.023 0.000 0.783 181 L CB -0.616 41.428 42.059 -0.025 0.000 0.919 181 L HN 0.426 nan 8.230 nan 0.000 0.442 182 E N 0.612 120.808 120.200 -0.006 0.000 2.274 182 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 182 E C 2.292 178.897 176.600 0.008 0.000 0.996 182 E CA 0.495 56.897 56.400 0.003 0.000 0.840 182 E CB 0.170 29.875 29.700 0.008 0.000 0.772 182 E HN 0.483 nan 8.360 nan 0.000 0.491 183 L N 0.202 121.426 121.223 0.002 0.000 2.209 183 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 183 L C 2.721 179.589 176.870 -0.005 0.000 1.094 183 L CA 0.535 55.376 54.840 0.001 0.000 0.790 183 L CB -0.141 41.917 42.059 -0.002 0.000 0.932 183 L HN 0.094 nan 8.230 nan 0.000 0.447 184 R N -0.651 119.840 120.500 -0.015 0.000 2.081 184 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 184 R C 2.237 178.526 176.300 -0.018 0.000 1.131 184 R CA 1.341 57.424 56.100 -0.028 0.000 0.960 184 R CB 0.046 30.314 30.300 -0.054 0.000 0.856 184 R HN 0.350 nan 8.270 nan 0.000 0.436 185 Q N 0.307 120.102 119.800 -0.008 0.000 2.049 185 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 185 Q C 2.068 178.096 176.000 0.048 0.000 0.971 185 Q CA 0.841 56.647 55.803 0.006 0.000 0.833 185 Q CB -0.054 28.684 28.738 -0.001 0.000 0.896 185 Q HN 0.356 nan 8.270 nan 0.000 0.434 186 I N 1.899 122.510 120.570 0.068 0.000 2.657 186 I HA -0.225 3.945 4.170 -0.000 0.000 0.261 186 I C 1.389 177.608 176.117 0.171 0.000 1.212 186 I CA 1.220 62.612 61.300 0.152 0.000 1.453 186 I CB -0.848 37.216 38.000 0.106 0.000 1.092 186 I HN 0.149 nan 8.210 nan 0.000 0.452 187 D N 0.616 121.062 120.400 0.076 0.000 2.202 187 D HA 0.052 4.692 4.640 -0.000 0.000 0.214 187 D C 2.247 178.593 176.300 0.078 0.000 0.967 187 D CA 1.285 55.315 54.000 0.050 0.000 0.871 187 D CB 0.175 40.979 40.800 0.007 0.000 1.020 187 D HN 0.244 nan 8.370 nan 0.000 0.474 188 A N 1.187 124.035 122.820 0.047 0.000 1.930 188 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 188 A C 1.825 179.426 177.584 0.028 0.000 1.175 188 A CA 1.469 53.522 52.037 0.026 0.000 0.627 188 A CB -0.318 18.680 19.000 -0.004 0.000 0.815 188 A HN 0.001 nan 8.150 nan 0.000 0.443 189 D N -0.712 119.713 120.400 0.040 0.000 2.097 189 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 189 D C 1.405 177.677 176.300 -0.048 0.000 0.989 189 D CA 1.184 55.172 54.000 -0.020 0.000 0.827 189 D CB -0.403 40.379 40.800 -0.031 0.000 0.966 189 D HN 0.460 nan 8.370 nan 0.000 0.456 190 F N -0.164 119.752 119.950 -0.056 0.000 2.546 190 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 190 F C 2.121 177.871 175.800 -0.084 0.000 1.120 190 F CA 0.465 58.422 58.000 -0.071 0.000 1.456 190 F CB 0.071 39.032 39.000 -0.065 0.000 1.088 190 F HN -0.057 nan 8.300 nan 0.000 0.572 191 M N -1.361 118.291 119.600 0.086 0.000 2.476 191 M HA 0.036 4.516 4.480 -0.000 0.000 0.262 191 M C 1.991 178.280 176.300 -0.018 0.000 1.111 191 M CA 0.734 56.053 55.300 0.031 0.000 1.127 191 M CB -0.841 31.780 32.600 0.035 0.000 1.376 191 M HN 0.203 nan 8.290 nan 0.000 0.465 192 L N 0.798 121.994 121.223 -0.045 0.000 2.068 192 L HA -0.055 4.285 4.340 -0.000 0.000 0.204 192 L C 2.138 178.951 176.870 -0.095 0.000 1.076 192 L CA 1.673 56.466 54.840 -0.078 0.000 0.753 192 L CB -0.487 41.523 42.059 -0.082 0.000 0.910 192 L HN 0.035 nan 8.230 nan 0.000 0.439 193 K N -0.377 119.944 120.400 -0.131 0.000 2.160 193 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 193 K C 2.043 178.544 176.600 -0.164 0.000 1.047 193 K CA 1.585 57.773 56.287 -0.164 0.000 0.930 193 K CB -0.937 31.409 32.500 -0.257 0.000 0.720 193 K HN 0.322 nan 8.250 nan 0.000 0.450 194 V N 1.470 121.278 119.914 -0.177 0.000 2.255 194 V HA -0.220 3.900 4.120 -0.000 0.000 0.243 194 V C 2.587 178.661 176.094 -0.034 0.000 1.038 194 V CA 1.987 64.147 62.300 -0.234 0.000 1.008 194 V CB -0.557 31.162 31.823 -0.173 0.000 0.645 194 V HN 0.419 nan 8.190 nan 0.000 0.449 195 E N 0.405 120.612 120.200 0.012 0.000 2.070 195 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 195 E C 2.179 178.819 176.600 0.067 0.000 1.004 195 E CA 1.905 58.353 56.400 0.079 0.000 0.805 195 E CB -0.225 29.413 29.700 -0.104 0.000 0.744 195 E HN 0.570 nan 8.360 nan 0.000 0.451 196 L N 0.285 121.514 121.223 0.010 0.000 2.027 196 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 196 L C 2.814 179.738 176.870 0.090 0.000 1.074 196 L CA 0.963 55.823 54.840 0.033 0.000 0.745 196 L CB -0.632 41.423 42.059 -0.008 0.000 0.898 196 L HN 0.264 nan 8.230 nan 0.000 0.433 197 A N -0.237 122.631 122.820 0.081 0.000 1.940 197 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 197 A C 2.356 180.084 177.584 0.240 0.000 1.176 197 A CA 2.436 54.568 52.037 0.159 0.000 0.631 197 A CB -0.941 18.181 19.000 0.203 0.000 0.814 197 A HN 0.401 nan 8.150 nan 0.000 0.446 198 T N -0.142 114.560 114.554 0.246 0.000 2.708 198 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 198 T C 2.047 176.850 174.700 0.173 0.000 1.037 198 T CA 1.994 64.233 62.100 0.232 0.000 1.146 198 T CB -0.601 68.401 68.868 0.225 0.000 0.865 198 T HN 0.603 nan 8.240 nan 0.000 0.435 199 T N 1.164 115.813 114.554 0.158 0.000 2.652 199 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 199 T C 1.821 176.588 174.700 0.112 0.000 1.039 199 T CA 1.363 63.536 62.100 0.122 0.000 1.153 199 T CB -0.509 68.420 68.868 0.102 0.000 0.863 199 T HN 0.447 nan 8.240 nan 0.000 0.428 200 H N 0.928 120.035 119.070 0.062 0.000 2.321 200 H HA -0.012 4.544 4.556 -0.000 0.000 0.300 200 H C 2.401 177.761 175.328 0.053 0.000 1.087 200 H CA 1.398 57.476 56.048 0.051 0.000 1.319 200 H CB -0.623 29.168 29.762 0.048 0.000 1.379 200 H HN 0.202 nan 8.280 nan 0.000 0.501 201 L N 1.330 122.722 121.223 0.282 0.000 2.021 201 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 201 L C 2.959 179.891 176.870 0.103 0.000 1.074 201 L CA 2.520 57.476 54.840 0.195 0.000 0.760 201 L CB -1.120 41.028 42.059 0.147 0.000 0.889 201 L HN 0.465 nan 8.230 nan 0.000 0.433 202 S N -2.353 113.393 115.700 0.076 0.000 2.365 202 S HA -0.282 4.188 4.470 -0.000 0.000 0.225 202 S C 1.920 176.530 174.600 0.016 0.000 1.039 202 S CA 1.988 60.213 58.200 0.042 0.000 1.033 202 S CB -1.439 61.785 63.200 0.039 0.000 0.887 202 S HN 0.585 nan 8.310 nan 0.000 0.447 203 T N 2.922 117.463 114.554 -0.021 0.000 2.580 203 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 203 T C 1.963 176.640 174.700 -0.039 0.000 1.063 203 T CA 1.800 63.859 62.100 -0.069 0.000 1.170 203 T CB -0.497 68.254 68.868 -0.195 0.000 0.863 203 T HN 0.227 nan 8.240 nan 0.000 0.418 204 M N 0.799 120.388 119.600 -0.019 0.000 2.088 204 M HA -0.145 4.335 4.480 -0.000 0.000 0.256 204 M C 2.474 178.800 176.300 0.043 0.000 1.071 204 M CA 1.473 56.803 55.300 0.050 0.000 1.097 204 M CB -1.483 31.202 32.600 0.141 0.000 1.315 204 M HN 0.154 nan 8.290 nan 0.000 0.406 205 V N 0.058 119.997 119.914 0.041 0.000 2.231 205 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 205 V C 2.399 178.511 176.094 0.030 0.000 1.054 205 V CA 2.115 64.434 62.300 0.032 0.000 1.015 205 V CB -0.829 31.012 31.823 0.029 0.000 0.638 205 V HN 0.465 nan 8.190 nan 0.000 0.444 206 R N 0.279 120.794 120.500 0.025 0.000 2.119 206 R HA -0.218 4.122 4.340 -0.000 0.000 0.246 206 R C 2.416 178.738 176.300 0.036 0.000 1.146 206 R CA 1.629 57.745 56.100 0.026 0.000 0.962 206 R CB -0.767 29.543 30.300 0.016 0.000 0.863 206 R HN 0.576 nan 8.270 nan 0.000 0.442 207 A N 0.766 123.605 122.820 0.031 0.000 1.877 207 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 207 A C 2.408 180.029 177.584 0.062 0.000 1.186 207 A CA 1.662 53.724 52.037 0.040 0.000 0.620 207 A CB -0.614 18.405 19.000 0.031 0.000 0.822 207 A HN 0.134 nan 8.150 nan 0.000 0.443 208 V N 0.866 120.816 119.914 0.060 0.000 2.407 208 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 208 V C 2.440 178.598 176.094 0.107 0.000 1.055 208 V CA 1.658 64.005 62.300 0.077 0.000 1.049 208 V CB -0.810 31.042 31.823 0.049 0.000 0.662 208 V HN 0.505 nan 8.190 nan 0.000 0.455 209 I N 1.041 121.659 120.570 0.081 0.000 2.099 209 I HA -0.269 3.901 4.170 -0.000 0.000 0.239 209 I C 2.400 178.607 176.117 0.151 0.000 1.066 209 I CA 2.376 63.731 61.300 0.092 0.000 1.324 209 I CB -1.824 36.210 38.000 0.057 0.000 1.037 209 I HN 0.478 nan 8.210 nan 0.000 0.401 210 N N 1.404 120.174 118.700 0.116 0.000 2.011 210 N HA -0.227 4.513 4.740 -0.000 0.000 0.199 210 N C 1.901 177.504 175.510 0.154 0.000 1.047 210 N CA 2.544 55.666 53.050 0.120 0.000 0.863 210 N CB -0.302 38.234 38.487 0.083 0.000 1.056 210 N HN 0.322 nan 8.380 nan 0.000 0.427 211 A N -0.752 122.153 122.820 0.141 0.000 1.915 211 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 211 A C 2.305 180.012 177.584 0.205 0.000 1.198 211 A CA 2.007 54.131 52.037 0.146 0.000 0.647 211 A CB -1.566 17.510 19.000 0.126 0.000 0.825 211 A HN 0.696 nan 8.150 nan 0.000 0.456 212 Y N 0.294 120.670 120.300 0.126 0.000 2.092 212 Y HA -0.148 4.402 4.550 -0.000 0.000 0.282 212 Y C 2.070 178.134 175.900 0.273 0.000 1.126 212 Y CA 1.923 60.132 58.100 0.180 0.000 1.111 212 Y CB -0.431 38.113 38.460 0.139 0.000 0.987 212 Y HN 0.201 nan 8.280 nan 0.000 0.489 213 L N -0.411 121.072 121.223 0.435 0.000 2.211 213 L HA -0.308 4.032 4.340 -0.000 0.000 0.216 213 L C 2.091 179.199 176.870 0.396 0.000 1.092 213 L CA 1.068 56.117 54.840 0.347 0.000 0.767 213 L CB -0.705 41.512 42.059 0.262 0.000 0.894 213 L HN 0.351 nan 8.230 nan 0.000 0.437 214 L N -0.934 120.444 121.223 0.258 0.000 2.071 214 L HA -0.065 4.275 4.340 -0.000 0.000 0.201 214 L C 2.287 179.195 176.870 0.063 0.000 1.076 214 L CA 1.527 56.463 54.840 0.160 0.000 0.755 214 L CB -1.082 41.033 42.059 0.093 0.000 0.915 214 L HN 0.235 nan 8.230 nan 0.000 0.445 215 N N -0.653 118.066 118.700 0.032 0.000 2.085 215 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 215 N C 1.605 176.967 175.510 -0.246 0.000 1.058 215 N CA 1.593 54.587 53.050 -0.093 0.000 0.849 215 N CB -0.533 37.935 38.487 -0.031 0.000 1.038 215 N HN 0.553 nan 8.380 nan 0.000 0.434 216 W N 2.972 124.070 121.300 -0.337 0.000 1.919 216 W HA -0.481 4.179 4.660 -0.000 0.000 0.338 216 W C 1.430 177.776 176.519 -0.288 0.000 1.786 216 W CA 2.413 59.475 57.345 -0.470 0.000 2.074 216 W CB -1.546 27.417 29.460 -0.828 0.000 0.927 216 W HN 0.217 nan 8.180 nan 0.000 0.461 217 K N 1.531 121.271 120.400 -1.101 0.000 2.127 217 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 217 K C 2.037 178.382 176.600 -0.426 0.000 1.047 217 K CA 2.405 58.110 56.287 -0.970 0.000 0.927 217 K CB -0.747 30.954 32.500 -1.331 0.000 0.716 217 K HN 0.430 nan 8.250 nan 0.000 0.450 218 K N 0.437 120.629 120.400 -0.347 0.000 2.148 218 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 218 K C 2.102 178.646 176.600 -0.092 0.000 1.050 218 K CA 0.922 57.098 56.287 -0.184 0.000 0.942 218 K CB -0.146 32.265 32.500 -0.149 0.000 0.724 218 K HN -0.009 nan 8.250 nan 0.000 0.446 219 L N 0.505 121.689 121.223 -0.065 0.000 2.083 219 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 219 L C 1.950 178.847 176.870 0.045 0.000 1.083 219 L CA 1.607 56.459 54.840 0.019 0.000 0.752 219 L CB -0.339 41.759 42.059 0.066 0.000 0.899 219 L HN 0.117 nan 8.230 nan 0.000 0.433 220 I N -2.586 118.008 120.570 0.040 0.000 2.731 220 I HA -0.023 4.147 4.170 -0.000 0.000 0.260 220 I C 1.204 177.332 176.117 0.018 0.000 1.138 220 I CA 0.611 61.950 61.300 0.064 0.000 1.461 220 I CB -0.193 37.874 38.000 0.113 0.000 1.128 220 I HN 0.084 nan 8.210 nan 0.000 0.438 221 Q N 2.391 122.169 119.800 -0.036 0.000 2.706 221 Q HA 0.260 4.600 4.340 -0.000 0.000 0.250 221 Q C -1.817 174.152 176.000 -0.052 0.000 1.120 221 Q CA -1.412 54.364 55.803 -0.046 0.000 0.972 221 Q CB 1.216 29.904 28.738 -0.083 0.000 1.173 221 Q HN 0.225 nan 8.270 nan 0.000 0.522 222 P HA 0.073 nan 4.420 nan 0.000 0.245 222 P C 0.510 177.799 177.300 -0.019 0.000 1.206 222 P CA 0.322 63.411 63.100 -0.019 0.000 0.781 222 P CB 0.569 32.275 31.700 0.009 0.000 0.994 223 R N -1.882 118.609 120.500 -0.015 0.000 2.517 223 R HA 0.161 4.501 4.340 -0.000 0.000 0.265 223 R C 0.759 177.053 176.300 -0.009 0.000 0.921 223 R CA 0.541 56.634 56.100 -0.011 0.000 1.054 223 R CB 0.239 30.540 30.300 0.002 0.000 1.340 223 R HN -0.030 nan 8.270 nan 0.000 0.551 224 T N -0.023 114.523 114.554 -0.014 0.000 13.483 224 T HA -0.326 4.024 4.350 -0.000 0.000 0.419 224 T C 1.108 175.821 174.700 0.023 0.000 1.441 224 T CA 2.496 64.591 62.100 -0.008 0.000 2.353 224 T CB -1.501 67.356 68.868 -0.018 0.000 2.796 224 T HN 0.561 nan 8.240 nan 0.000 0.552 225 G N 0.044 108.869 108.800 0.041 0.000 2.143 225 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.249 225 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.249 225 G C 0.709 175.733 174.900 0.206 0.000 0.981 225 G CA 1.455 46.624 45.100 0.116 0.000 0.665 225 G HN 1.813 nan 8.290 nan 0.000 0.528 226 T N -1.394 113.228 114.554 0.114 0.000 3.113 226 T HA 0.162 4.512 4.350 -0.000 0.000 0.256 226 T C 1.572 176.342 174.700 0.117 0.000 1.131 226 T CA 1.210 63.378 62.100 0.112 0.000 1.074 226 T CB -0.244 68.648 68.868 0.040 0.000 0.944 226 T HN 0.494 nan 8.240 nan 0.000 0.516 227 D N 0.252 120.688 120.400 0.060 0.000 2.407 227 D HA -0.120 4.520 4.640 -0.000 0.000 0.234 227 D C 0.816 177.056 176.300 -0.100 0.000 1.029 227 D CA 0.415 54.391 54.000 -0.040 0.000 0.937 227 D CB -0.828 39.914 40.800 -0.097 0.000 0.882 227 D HN 0.518 nan 8.370 nan 0.000 0.531 228 H N -0.348 118.714 119.070 -0.015 0.000 2.572 228 H HA 0.163 4.719 4.556 -0.000 0.000 0.278 228 H C 1.005 176.326 175.328 -0.011 0.000 1.050 228 H CA 0.251 56.292 56.048 -0.012 0.000 1.168 228 H CB 0.086 29.842 29.762 -0.011 0.000 1.316 228 H HN 0.134 nan 8.280 nan 0.000 0.610 229 M N -0.136 119.497 119.600 0.055 0.000 2.618 229 M HA 0.000 4.480 4.480 -0.000 0.000 0.240 229 M C 1.170 177.474 176.300 0.008 0.000 1.123 229 M CA 0.383 55.701 55.300 0.030 0.000 1.060 229 M CB 0.013 32.622 32.600 0.015 0.000 1.535 229 M HN 0.208 nan 8.290 nan 0.000 0.507 230 V N -2.167 117.743 119.914 -0.006 0.000 3.125 230 V HA 0.083 4.203 4.120 -0.000 0.000 0.249 230 V C 1.267 177.356 176.094 -0.008 0.000 1.113 230 V CA 0.413 62.701 62.300 -0.019 0.000 1.106 230 V CB -0.010 31.785 31.823 -0.047 0.000 0.768 230 V HN 0.229 nan 8.190 nan 0.000 0.468 231 S N 0.000 115.705 115.700 0.008 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 231 S CA 0.000 58.213 58.200 0.022 0.000 1.107 231 S CB 0.000 63.226 63.200 0.044 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517