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 1x0i_1_1 DATA FIRST_RESID 8 DATA SEQUENCE PEWIWLALGT ALMGLGTLYF LVKGMGVSDP DAKKFYAITT LVPAIAFTMY DATA SEQUENCE LSMLLGYGXX XXXXXXXXXP IYWARYADWL FTTPLLLLDL ALLVDADQGT DATA SEQUENCE ILALVGADGI MIGTGLVGAL TKVYSYRFVW WAISTAAMLY ILYVLFFGFT DATA SEQUENCE SKAESMRPEV ASTFKVLRNV TVVLWSAYPV VWLIGSEGAG IVPLNIETLL DATA SEQUENCE FMVLDVSAKV GFGLILLRSR AIFGEA 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.113 177.300 -0.312 0.000 1.155 8 P CA 0.000 63.046 63.100 -0.090 0.000 0.800 8 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 9 E N 0.613 120.774 120.200 -0.065 0.000 2.152 9 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 9 E C 1.467 178.010 176.600 -0.096 0.000 0.983 9 E CA 1.194 57.633 56.400 0.065 0.000 0.818 9 E CB -0.041 29.829 29.700 0.283 0.000 0.758 9 E HN 0.684 nan 8.360 nan 0.000 0.467 10 W N 1.435 122.575 121.300 -0.268 0.000 2.308 10 W HA -0.213 4.447 4.660 -0.000 0.000 0.301 10 W C 1.640 178.067 176.519 -0.153 0.000 1.220 10 W CA 0.683 57.910 57.345 -0.196 0.000 1.240 10 W CB -0.836 28.464 29.460 -0.266 0.000 1.142 10 W HN 0.029 nan 8.180 nan 0.000 0.521 11 I N -0.289 119.246 120.570 -1.726 0.000 2.761 11 I HA -0.139 4.031 4.170 -0.000 0.000 0.261 11 I C 2.097 177.776 176.117 -0.730 0.000 1.198 11 I CA 1.278 61.563 61.300 -1.692 0.000 1.482 11 I CB -0.296 36.542 38.000 -1.937 0.000 1.100 11 I HN -0.062 nan 8.210 nan 0.000 0.445 12 W N 0.069 121.199 121.300 -0.283 0.000 2.494 12 W HA 0.013 4.672 4.660 -0.001 0.000 0.286 12 W C 2.136 178.673 176.519 0.029 0.000 1.218 12 W CA -0.039 57.252 57.345 -0.090 0.000 1.313 12 W CB -0.152 29.300 29.460 -0.012 0.000 1.105 12 W HN -0.027 nan 8.180 nan 0.000 0.561 13 L N 0.255 121.644 121.223 0.276 0.000 2.217 13 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 13 L C 2.603 179.626 176.870 0.255 0.000 1.107 13 L CA 0.899 55.941 54.840 0.336 0.000 0.783 13 L CB -0.921 41.311 42.059 0.290 0.000 0.919 13 L HN -0.007 nan 8.230 nan 0.000 0.442 14 A N 0.099 122.986 122.820 0.112 0.000 1.872 14 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 14 A C 2.183 179.813 177.584 0.076 0.000 1.187 14 A CA 1.173 53.271 52.037 0.103 0.000 0.614 14 A CB -0.523 18.490 19.000 0.023 0.000 0.826 14 A HN 0.272 nan 8.150 nan 0.000 0.442 15 L N 0.155 121.398 121.223 0.033 0.000 2.017 15 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 15 L C 2.485 179.366 176.870 0.017 0.000 1.073 15 L CA 2.200 57.062 54.840 0.037 0.000 0.745 15 L CB -1.026 41.072 42.059 0.066 0.000 0.894 15 L HN 0.333 nan 8.230 nan 0.000 0.432 16 G N -1.910 106.885 108.800 -0.008 0.000 2.476 16 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 16 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 16 G C 1.458 176.241 174.900 -0.195 0.000 1.164 16 G CA 1.347 46.278 45.100 -0.280 0.000 0.768 16 G HN 0.426 nan 8.290 nan 0.000 0.560 17 T N 1.590 116.171 114.554 0.045 0.000 2.720 17 T HA -0.031 4.319 4.350 -0.000 0.000 0.268 17 T C 2.768 177.599 174.700 0.218 0.000 1.037 17 T CA 1.666 63.866 62.100 0.166 0.000 1.144 17 T CB -0.352 68.621 68.868 0.174 0.000 0.864 17 T HN 0.412 nan 8.240 nan 0.000 0.444 18 A N 1.186 124.083 122.820 0.129 0.000 1.855 18 A HA 0.081 4.401 4.320 -0.000 0.000 0.215 18 A C 2.322 179.937 177.584 0.051 0.000 1.191 18 A CA 1.060 53.159 52.037 0.103 0.000 0.613 18 A CB -0.801 18.239 19.000 0.068 0.000 0.829 18 A HN 0.457 nan 8.150 nan 0.000 0.442 19 L N -0.930 120.298 121.223 0.008 0.000 2.083 19 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 19 L C 2.829 179.677 176.870 -0.036 0.000 1.083 19 L CA 0.990 55.814 54.840 -0.027 0.000 0.752 19 L CB -0.524 41.509 42.059 -0.042 0.000 0.899 19 L HN 0.339 nan 8.230 nan 0.000 0.433 20 M N -0.297 119.301 119.600 -0.005 0.000 2.086 20 M HA -0.091 4.389 4.480 -0.000 0.000 0.261 20 M C 2.433 178.750 176.300 0.029 0.000 1.067 20 M CA 1.882 57.204 55.300 0.036 0.000 1.116 20 M CB -1.778 30.894 32.600 0.120 0.000 1.348 20 M HN 0.298 nan 8.290 nan 0.000 0.407 21 G N 0.257 109.112 108.800 0.092 0.000 2.418 21 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 21 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 21 G C 1.699 176.491 174.900 -0.181 0.000 1.158 21 G CA 0.537 45.520 45.100 -0.195 0.000 0.771 21 G HN 0.400 nan 8.290 nan 0.000 0.545 22 L N 0.646 121.812 121.223 -0.096 0.000 2.056 22 L HA 0.054 4.394 4.340 -0.000 0.000 0.207 22 L C 3.183 179.975 176.870 -0.130 0.000 1.078 22 L CA 0.954 55.742 54.840 -0.087 0.000 0.749 22 L CB -0.729 41.295 42.059 -0.057 0.000 0.901 22 L HN 0.315 nan 8.230 nan 0.000 0.433 23 G N -0.781 107.887 108.800 -0.220 0.000 2.421 23 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.216 23 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.216 23 G C 1.714 176.188 174.900 -0.710 0.000 1.171 23 G CA 1.357 46.155 45.100 -0.504 0.000 0.775 23 G HN 0.352 nan 8.290 nan 0.000 0.543 24 T N 0.360 114.686 114.554 -0.380 0.000 2.788 24 T HA -0.011 4.339 4.350 -0.000 0.000 0.268 24 T C 2.481 177.129 174.700 -0.086 0.000 1.044 24 T CA 1.224 63.210 62.100 -0.190 0.000 1.139 24 T CB -0.233 68.583 68.868 -0.087 0.000 0.867 24 T HN 0.199 nan 8.240 nan 0.000 0.454 25 L N -0.610 120.551 121.223 -0.104 0.000 1.994 25 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 25 L C 2.492 179.396 176.870 0.057 0.000 1.071 25 L CA 2.078 56.899 54.840 -0.032 0.000 0.745 25 L CB -0.866 41.169 42.059 -0.041 0.000 0.892 25 L HN 0.331 nan 8.230 nan 0.000 0.431 26 Y N 0.471 120.742 120.300 -0.049 0.000 2.128 26 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 26 Y C 2.432 178.484 175.900 0.252 0.000 1.154 26 Y CA 1.371 59.508 58.100 0.062 0.000 1.149 26 Y CB -0.429 38.053 38.460 0.036 0.000 0.976 26 Y HN -0.030 nan 8.280 nan 0.000 0.505 27 F N -0.361 119.576 119.950 -0.021 0.000 2.161 27 F HA -0.255 4.272 4.527 -0.000 0.000 0.300 27 F C 2.463 178.236 175.800 -0.046 0.000 1.089 27 F CA 0.762 58.738 58.000 -0.040 0.000 1.282 27 F CB -1.379 37.690 39.000 0.116 0.000 1.010 27 F HN 0.181 nan 8.300 nan 0.000 0.485 28 L N -0.341 120.976 121.223 0.157 0.000 2.083 28 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 28 L C 2.373 179.223 176.870 -0.033 0.000 1.083 28 L CA 1.219 56.091 54.840 0.054 0.000 0.752 28 L CB -0.974 41.107 42.059 0.036 0.000 0.899 28 L HN -0.022 nan 8.230 nan 0.000 0.433 29 V N -0.102 119.784 119.914 -0.046 0.000 2.270 29 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 29 V C 2.545 178.559 176.094 -0.134 0.000 1.043 29 V CA 1.876 64.135 62.300 -0.069 0.000 1.014 29 V CB -0.561 31.250 31.823 -0.020 0.000 0.645 29 V HN 0.416 nan 8.190 nan 0.000 0.447 30 K N 0.324 120.594 120.400 -0.216 0.000 2.209 30 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 30 K C 1.902 178.285 176.600 -0.361 0.000 1.048 30 K CA 1.522 57.681 56.287 -0.214 0.000 0.940 30 K CB -0.412 31.944 32.500 -0.241 0.000 0.729 30 K HN 0.521 nan 8.250 nan 0.000 0.451 31 G N 0.169 108.653 108.800 -0.527 0.000 2.777 31 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.211 31 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.211 31 G C 1.253 175.875 174.900 -0.463 0.000 1.149 31 G CA -0.060 44.449 45.100 -0.986 0.000 0.785 31 G HN 0.151 nan 8.290 nan 0.000 0.536 32 M N 0.938 120.387 119.600 -0.252 0.000 2.103 32 M HA -0.102 4.378 4.480 -0.000 0.000 0.255 32 M C 2.063 178.290 176.300 -0.122 0.000 1.074 32 M CA 1.679 56.893 55.300 -0.143 0.000 1.090 32 M CB -0.419 32.127 32.600 -0.089 0.000 1.325 32 M HN 0.240 nan 8.290 nan 0.000 0.403 33 G N 0.821 109.549 108.800 -0.121 0.000 4.178 33 G HA2 0.438 4.398 3.960 -0.000 0.000 0.287 33 G HA3 0.438 4.398 3.960 -0.000 0.000 0.287 33 G C -0.614 174.253 174.900 -0.055 0.000 1.293 33 G CA -0.298 44.760 45.100 -0.070 0.000 1.393 33 G HN 0.134 nan 8.290 nan 0.000 0.623 34 V N 1.352 121.217 119.914 -0.083 0.000 2.357 34 V HA 0.266 4.386 4.120 -0.000 0.000 0.284 34 V C 1.079 177.194 176.094 0.035 0.000 1.018 34 V CA 0.097 62.392 62.300 -0.009 0.000 0.841 34 V CB 1.324 33.094 31.823 -0.089 0.000 0.991 34 V HN 0.497 nan 8.190 nan 0.000 0.437 35 S N 2.169 117.917 115.700 0.080 0.000 2.468 35 S HA 0.028 4.498 4.470 -0.000 0.000 0.226 35 S C 0.724 175.381 174.600 0.095 0.000 1.051 35 S CA 0.099 58.339 58.200 0.068 0.000 0.943 35 S CB -0.128 63.104 63.200 0.053 0.000 0.810 35 S HN 0.728 nan 8.310 nan 0.000 0.509 36 D N 4.886 125.384 120.400 0.163 0.000 2.426 36 D HA 0.128 4.768 4.640 -0.000 0.000 0.261 36 D C -1.042 175.329 176.300 0.118 0.000 1.245 36 D CA -1.552 52.556 54.000 0.179 0.000 0.917 36 D CB 1.014 42.025 40.800 0.352 0.000 1.123 36 D HN 0.111 nan 8.370 nan 0.000 0.508 37 P HA -0.173 nan 4.420 nan 0.000 0.219 37 P C 0.726 178.029 177.300 0.005 0.000 1.146 37 P CA 0.910 64.028 63.100 0.031 0.000 0.808 37 P CB 0.366 32.075 31.700 0.015 0.000 0.779 38 D N 0.112 120.529 120.400 0.028 0.000 2.097 38 D HA -0.098 4.542 4.640 -0.000 0.000 0.195 38 D C 2.228 178.543 176.300 0.025 0.000 0.989 38 D CA 1.612 55.612 54.000 -0.000 0.000 0.827 38 D CB -0.658 40.198 40.800 0.094 0.000 0.966 38 D HN 0.013 nan 8.370 nan 0.000 0.456 39 A N 0.526 123.367 122.820 0.035 0.000 1.933 39 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 39 A C 2.000 179.692 177.584 0.181 0.000 1.175 39 A CA 1.201 53.236 52.037 -0.005 0.000 0.628 39 A CB -0.346 18.496 19.000 -0.263 0.000 0.814 39 A HN 0.110 nan 8.150 nan 0.000 0.444 40 K N -0.006 120.469 120.400 0.125 0.000 2.063 40 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 40 K C 2.012 178.653 176.600 0.068 0.000 1.048 40 K CA 1.624 57.982 56.287 0.119 0.000 0.928 40 K CB -0.229 32.301 32.500 0.051 0.000 0.713 40 K HN 0.465 nan 8.250 nan 0.000 0.442 41 K N 0.074 120.438 120.400 -0.060 0.000 2.026 41 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 41 K C 2.145 178.650 176.600 -0.157 0.000 1.048 41 K CA 1.429 57.616 56.287 -0.168 0.000 0.929 41 K CB -0.219 32.069 32.500 -0.353 0.000 0.713 41 K HN -0.018 nan 8.250 nan 0.000 0.439 42 F N -0.041 119.864 119.950 -0.075 0.000 2.126 42 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 42 F C 2.145 177.843 175.800 -0.169 0.000 1.096 42 F CA 1.325 59.234 58.000 -0.151 0.000 1.255 42 F CB -0.819 38.007 39.000 -0.289 0.000 0.997 42 F HN 0.071 nan 8.300 nan 0.000 0.479 43 Y N -0.409 119.936 120.300 0.074 0.000 2.145 43 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 43 Y C 2.536 178.455 175.900 0.031 0.000 1.145 43 Y CA 1.190 59.293 58.100 0.006 0.000 1.148 43 Y CB -0.864 37.585 38.460 -0.019 0.000 0.981 43 Y HN 0.019 nan 8.280 nan 0.000 0.507 44 A N 0.343 123.272 122.820 0.183 0.000 1.858 44 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 44 A C 2.201 179.850 177.584 0.108 0.000 1.190 44 A CA 1.960 54.069 52.037 0.120 0.000 0.617 44 A CB -1.123 17.917 19.000 0.066 0.000 0.827 44 A HN 0.469 nan 8.150 nan 0.000 0.443 45 I N -0.377 120.241 120.570 0.082 0.000 2.127 45 I HA -0.258 3.912 4.170 -0.000 0.000 0.241 45 I C 2.594 178.791 176.117 0.134 0.000 1.075 45 I CA 1.947 63.302 61.300 0.092 0.000 1.334 45 I CB -0.792 37.256 38.000 0.080 0.000 1.040 45 I HN 0.279 nan 8.210 nan 0.000 0.405 46 T N -0.351 114.285 114.554 0.137 0.000 2.833 46 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 46 T C 1.830 176.672 174.700 0.237 0.000 1.054 46 T CA 1.850 64.037 62.100 0.146 0.000 1.135 46 T CB -0.351 68.514 68.868 -0.006 0.000 0.869 46 T HN 0.377 nan 8.240 nan 0.000 0.466 47 T N 1.938 116.642 114.554 0.251 0.000 2.942 47 T HA 0.195 4.545 4.350 -0.000 0.000 0.265 47 T C 1.891 176.754 174.700 0.272 0.000 1.062 47 T CA 0.337 62.662 62.100 0.375 0.000 1.139 47 T CB -0.243 68.810 68.868 0.308 0.000 0.883 47 T HN 0.214 nan 8.240 nan 0.000 0.468 48 L N 0.887 122.230 121.223 0.199 0.000 2.093 48 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 48 L C 2.430 179.408 176.870 0.180 0.000 1.085 48 L CA 0.969 55.906 54.840 0.162 0.000 0.755 48 L CB -0.340 41.793 42.059 0.123 0.000 0.904 48 L HN 0.140 nan 8.230 nan 0.000 0.435 49 V N 1.134 121.165 119.914 0.194 0.000 2.214 49 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 49 V C -0.325 175.896 176.094 0.211 0.000 1.047 49 V CA 2.479 64.892 62.300 0.189 0.000 0.998 49 V CB -1.815 30.109 31.823 0.167 0.000 0.633 49 V HN 0.392 nan 8.190 nan 0.000 0.446 50 P HA -0.138 nan 4.420 nan 0.000 0.222 50 P C 1.440 178.860 177.300 0.201 0.000 1.147 50 P CA 2.046 65.267 63.100 0.203 0.000 0.790 50 P CB -0.088 31.705 31.700 0.155 0.000 0.780 51 A N 0.051 122.988 122.820 0.195 0.000 1.972 51 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 51 A C 2.333 180.080 177.584 0.272 0.000 1.169 51 A CA 1.241 53.396 52.037 0.197 0.000 0.635 51 A CB -1.440 17.649 19.000 0.149 0.000 0.810 51 A HN 0.156 nan 8.150 nan 0.000 0.446 52 I N -0.580 120.128 120.570 0.230 0.000 2.233 52 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 52 I C 2.956 179.215 176.117 0.237 0.000 1.093 52 I CA 0.904 62.339 61.300 0.224 0.000 1.380 52 I CB -0.330 37.799 38.000 0.214 0.000 1.067 52 I HN 0.338 nan 8.210 nan 0.000 0.413 53 A N 0.896 123.866 122.820 0.250 0.000 1.940 53 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 53 A C 2.215 179.978 177.584 0.298 0.000 1.176 53 A CA 1.490 53.691 52.037 0.273 0.000 0.631 53 A CB -0.993 18.169 19.000 0.270 0.000 0.814 53 A HN 0.482 nan 8.150 nan 0.000 0.446 54 F N 2.243 122.284 119.950 0.151 0.000 2.043 54 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 54 F C 2.700 178.587 175.800 0.144 0.000 1.121 54 F CA 2.850 60.927 58.000 0.128 0.000 1.199 54 F CB -1.030 38.019 39.000 0.082 0.000 0.968 54 F HN 0.331 nan 8.300 nan 0.000 0.478 55 T N -1.408 113.060 114.554 -0.143 0.000 2.833 55 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 55 T C 1.950 176.547 174.700 -0.171 0.000 1.054 55 T CA 1.522 63.456 62.100 -0.277 0.000 1.135 55 T CB -0.471 68.402 68.868 0.009 0.000 0.869 55 T HN 0.270 nan 8.240 nan 0.000 0.466 56 M N 0.069 119.646 119.600 -0.040 0.000 2.099 56 M HA 0.078 4.558 4.480 -0.000 0.000 0.262 56 M C 2.173 178.370 176.300 -0.172 0.000 1.067 56 M CA 1.384 56.641 55.300 -0.072 0.000 1.124 56 M CB -1.269 31.311 32.600 -0.034 0.000 1.353 56 M HN 0.300 nan 8.290 nan 0.000 0.410 57 Y N 0.284 120.493 120.300 -0.152 0.000 2.242 57 Y HA -0.199 4.351 4.550 -0.000 0.000 0.291 57 Y C 2.341 178.149 175.900 -0.153 0.000 1.137 57 Y CA 1.127 59.146 58.100 -0.134 0.000 1.181 57 Y CB -0.567 37.861 38.460 -0.054 0.000 0.989 57 Y HN 0.104 nan 8.280 nan 0.000 0.527 58 L N -0.144 120.993 121.223 -0.143 0.000 2.042 58 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 58 L C 2.561 179.374 176.870 -0.095 0.000 1.076 58 L CA 2.238 56.974 54.840 -0.175 0.000 0.749 58 L CB -1.007 40.803 42.059 -0.415 0.000 0.893 58 L HN 0.282 nan 8.230 nan 0.000 0.432 59 S N -1.388 114.241 115.700 -0.118 0.000 2.402 59 S HA -0.231 4.239 4.470 -0.000 0.000 0.229 59 S C 1.988 176.558 174.600 -0.050 0.000 1.021 59 S CA 1.482 59.642 58.200 -0.067 0.000 0.974 59 S CB -0.609 62.554 63.200 -0.061 0.000 0.800 59 S HN 0.523 nan 8.310 nan 0.000 0.484 60 M N 0.309 119.811 119.600 -0.163 0.000 2.132 60 M HA 0.055 4.535 4.480 -0.000 0.000 0.263 60 M C 2.260 178.599 176.300 0.065 0.000 1.065 60 M CA 1.239 56.397 55.300 -0.237 0.000 1.122 60 M CB -0.485 31.713 32.600 -0.671 0.000 1.365 60 M HN 0.403 nan 8.290 nan 0.000 0.411 61 L N 0.802 122.082 121.223 0.096 0.000 2.017 61 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 61 L C 1.941 178.950 176.870 0.232 0.000 1.073 61 L CA 1.892 56.869 54.840 0.228 0.000 0.745 61 L CB -0.533 41.638 42.059 0.187 0.000 0.894 61 L HN 0.255 nan 8.230 nan 0.000 0.432 62 L N -0.674 120.627 121.223 0.129 0.000 2.478 62 L HA 0.018 4.358 4.340 -0.000 0.000 0.223 62 L C 2.370 179.301 176.870 0.102 0.000 1.140 62 L CA 0.590 55.492 54.840 0.104 0.000 0.842 62 L CB -1.220 40.870 42.059 0.052 0.000 0.953 62 L HN 0.460 nan 8.230 nan 0.000 0.452 63 G N -0.689 108.175 108.800 0.107 0.000 2.470 63 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 63 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 63 G C 0.296 175.173 174.900 -0.038 0.000 1.121 63 G CA 0.104 45.229 45.100 0.042 0.000 0.766 63 G HN 0.227 nan 8.290 nan 0.000 0.553 64 Y N 0.991 121.352 120.300 0.102 0.000 2.486 64 Y HA 0.475 5.025 4.550 0.000 0.000 0.348 64 Y C 0.930 176.844 175.900 0.025 0.000 1.000 64 Y CA 0.761 58.903 58.100 0.069 0.000 1.253 64 Y CB 0.934 39.449 38.460 0.092 0.000 1.140 64 Y HN 0.358 nan 8.280 nan 0.000 0.526 78 I N -0.624 119.911 120.570 -0.058 0.000 8.706 78 I HA -0.242 3.928 4.170 -0.000 0.000 0.126 78 I C -1.533 174.534 176.117 -0.084 0.000 1.859 78 I CA 0.273 61.522 61.300 -0.085 0.000 2.041 78 I CB -0.607 37.325 38.000 -0.114 0.000 3.877 78 I HN 0.283 nan 8.210 nan 0.000 0.170 79 Y N 6.439 126.700 120.300 -0.064 0.000 2.344 79 Y HA 0.314 4.864 4.550 -0.000 0.000 0.328 79 Y C 0.140 176.021 175.900 -0.033 0.000 1.067 79 Y CA -1.160 56.932 58.100 -0.014 0.000 1.247 79 Y CB 0.867 39.289 38.460 -0.063 0.000 1.113 79 Y HN 0.535 nan 8.280 nan 0.000 0.465 80 W N 1.889 123.242 121.300 0.089 0.000 2.363 80 W HA -0.117 4.543 4.660 -0.000 0.000 0.296 80 W C 2.163 178.649 176.519 -0.056 0.000 1.212 80 W CA 2.055 59.391 57.345 -0.016 0.000 1.260 80 W CB -0.690 28.742 29.460 -0.047 0.000 1.131 80 W HN 0.697 nan 8.180 nan 0.000 0.530 81 A N 0.474 123.393 122.820 0.165 0.000 1.940 81 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 81 A C 2.096 179.485 177.584 -0.325 0.000 1.176 81 A CA 1.983 53.967 52.037 -0.088 0.000 0.631 81 A CB -0.868 18.018 19.000 -0.191 0.000 0.814 81 A HN 0.364 nan 8.150 nan 0.000 0.446 82 R N -2.005 118.234 120.500 -0.435 0.000 2.096 82 R HA -0.161 4.178 4.340 -0.000 0.000 0.235 82 R C 1.732 177.263 176.300 -1.281 0.000 1.127 82 R CA 1.843 57.413 56.100 -0.883 0.000 0.968 82 R CB -0.335 29.450 30.300 -0.857 0.000 0.861 82 R HN 0.576 nan 8.270 nan 0.000 0.440 83 Y N -0.297 119.512 120.300 -0.820 0.000 2.365 83 Y HA 0.144 4.694 4.550 -0.000 0.000 0.293 83 Y C 2.322 177.944 175.900 -0.464 0.000 1.119 83 Y CA 0.815 58.536 58.100 -0.632 0.000 1.203 83 Y CB -0.233 37.962 38.460 -0.441 0.000 1.026 83 Y HN 0.194 nan 8.280 nan 0.000 0.549 84 A N -0.003 122.640 122.820 -0.294 0.000 1.898 84 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 84 A C 1.912 179.161 177.584 -0.557 0.000 1.181 84 A CA 1.929 53.654 52.037 -0.519 0.000 0.620 84 A CB -0.814 18.044 19.000 -0.238 0.000 0.819 84 A HN 0.422 nan 8.150 nan 0.000 0.442 85 D N -1.016 119.197 120.400 -0.311 0.000 2.087 85 D HA -0.212 4.428 4.640 -0.000 0.000 0.192 85 D C 1.737 178.021 176.300 -0.026 0.000 0.993 85 D CA 1.658 55.590 54.000 -0.114 0.000 0.828 85 D CB -0.292 40.421 40.800 -0.146 0.000 0.968 85 D HN 0.536 nan 8.370 nan 0.000 0.448 86 W N 0.471 121.599 121.300 -0.287 0.000 2.338 86 W HA -0.091 4.569 4.660 -0.001 0.000 0.304 86 W C 2.336 178.667 176.519 -0.313 0.000 1.212 86 W CA 0.284 57.414 57.345 -0.358 0.000 1.264 86 W CB -1.616 27.539 29.460 -0.509 0.000 1.142 86 W HN 0.155 nan 8.180 nan 0.000 0.512 87 L N -0.323 120.816 121.223 -0.140 0.000 2.012 87 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 87 L C 2.199 179.022 176.870 -0.079 0.000 1.073 87 L CA 2.024 56.735 54.840 -0.215 0.000 0.748 87 L CB -1.146 40.643 42.059 -0.450 0.000 0.891 87 L HN -0.200 nan 8.230 nan 0.000 0.431 88 F N -1.378 118.605 119.950 0.055 0.000 2.416 88 F HA 0.046 4.573 4.527 0.000 0.000 0.296 88 F C 2.402 178.238 175.800 0.061 0.000 1.099 88 F CA 1.082 59.115 58.000 0.056 0.000 1.427 88 F CB -1.553 37.480 39.000 0.056 0.000 1.079 88 F HN 0.001 nan 8.300 nan 0.000 0.536 89 T N -0.911 113.770 114.554 0.212 0.000 3.009 89 T HA -0.075 4.274 4.350 -0.000 0.000 0.258 89 T C 2.182 176.936 174.700 0.090 0.000 1.063 89 T CA 1.570 63.760 62.100 0.149 0.000 1.139 89 T CB -0.360 68.593 68.868 0.141 0.000 0.890 89 T HN 0.361 nan 8.240 nan 0.000 0.471 90 T N 1.024 115.595 114.554 0.028 0.000 2.759 90 T HA -0.070 4.279 4.350 -0.000 0.000 0.269 90 T C -0.792 174.019 174.700 0.184 0.000 1.042 90 T CA 0.930 63.058 62.100 0.047 0.000 1.140 90 T CB -1.660 67.110 68.868 -0.164 0.000 0.864 90 T HN 0.291 nan 8.240 nan 0.000 0.455 91 P HA 0.051 nan 4.420 nan 0.000 0.216 91 P C 1.720 179.102 177.300 0.137 0.000 1.153 91 P CA 0.799 63.987 63.100 0.148 0.000 0.848 91 P CB -0.266 31.516 31.700 0.136 0.000 0.787 92 L N -1.849 119.449 121.223 0.125 0.000 2.046 92 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 92 L C 2.237 179.168 176.870 0.101 0.000 1.077 92 L CA 1.049 55.954 54.840 0.110 0.000 0.747 92 L CB -1.091 41.033 42.059 0.109 0.000 0.896 92 L HN -0.027 nan 8.230 nan 0.000 0.432 93 L N -0.578 120.685 121.223 0.067 0.000 2.012 93 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 93 L C 2.393 179.297 176.870 0.058 0.000 1.073 93 L CA 1.706 56.510 54.840 -0.060 0.000 0.748 93 L CB -0.969 41.056 42.059 -0.057 0.000 0.891 93 L HN 0.160 nan 8.230 nan 0.000 0.431 94 L N -1.396 119.899 121.223 0.120 0.000 2.093 94 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 94 L C 2.474 179.472 176.870 0.213 0.000 1.085 94 L CA 1.202 56.126 54.840 0.139 0.000 0.755 94 L CB -1.516 40.614 42.059 0.119 0.000 0.904 94 L HN 0.264 nan 8.230 nan 0.000 0.435 95 L N 0.129 121.454 121.223 0.171 0.000 2.042 95 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 95 L C 2.245 179.224 176.870 0.182 0.000 1.076 95 L CA 1.763 56.691 54.840 0.147 0.000 0.749 95 L CB -0.726 41.392 42.059 0.098 0.000 0.893 95 L HN 0.217 nan 8.230 nan 0.000 0.432 96 D N -0.708 119.840 120.400 0.248 0.000 2.106 96 D HA -0.198 4.441 4.640 -0.000 0.000 0.191 96 D C 2.198 178.750 176.300 0.420 0.000 0.997 96 D CA 1.403 55.635 54.000 0.386 0.000 0.834 96 D CB -0.120 40.992 40.800 0.519 0.000 0.956 96 D HN 0.192 nan 8.370 nan 0.000 0.448 97 L N 0.877 122.359 121.223 0.432 0.000 2.046 97 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 97 L C 2.465 179.504 176.870 0.282 0.000 1.077 97 L CA 1.316 56.440 54.840 0.473 0.000 0.747 97 L CB -1.451 40.970 42.059 0.603 0.000 0.896 97 L HN -0.054 nan 8.230 nan 0.000 0.432 98 A N -0.550 122.426 122.820 0.260 0.000 1.865 98 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 98 A C 2.330 179.833 177.584 -0.134 0.000 1.191 98 A CA 1.729 53.733 52.037 -0.056 0.000 0.623 98 A CB -0.782 18.280 19.000 0.105 0.000 0.826 98 A HN 0.386 nan 8.150 nan 0.000 0.444 99 L N -1.164 120.063 121.223 0.006 0.000 2.046 99 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 99 L C 2.565 179.500 176.870 0.109 0.000 1.077 99 L CA 1.138 55.964 54.840 -0.023 0.000 0.747 99 L CB -0.649 41.308 42.059 -0.170 0.000 0.896 99 L HN 0.444 nan 8.230 nan 0.000 0.432 100 L N -0.392 120.996 121.223 0.275 0.000 2.127 100 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 100 L C 1.971 178.812 176.870 -0.049 0.000 1.089 100 L CA 1.578 56.539 54.840 0.201 0.000 0.757 100 L CB -0.226 41.897 42.059 0.107 0.000 0.899 100 L HN 0.017 nan 8.230 nan 0.000 0.434 101 V N -0.604 119.170 119.914 -0.234 0.000 3.542 101 V HA 0.161 4.281 4.120 -0.000 0.000 0.296 101 V C 0.476 176.367 176.094 -0.338 0.000 1.364 101 V CA 0.658 62.715 62.300 -0.405 0.000 1.118 101 V CB -0.733 30.622 31.823 -0.781 0.000 0.972 101 V HN 0.789 nan 8.190 nan 0.000 0.430 102 D N 0.849 121.113 120.400 -0.227 0.000 2.708 102 D HA -0.191 4.449 4.640 -0.000 0.000 0.236 102 D C 0.386 176.551 176.300 -0.224 0.000 1.146 102 D CA 0.825 54.718 54.000 -0.177 0.000 0.662 102 D CB -0.981 39.743 40.800 -0.126 0.000 1.059 102 D HN 0.772 nan 8.370 nan 0.000 0.428 103 A N 0.697 123.318 122.820 -0.333 0.000 2.507 103 A HA 0.302 4.622 4.320 -0.000 0.000 0.235 103 A C 0.497 177.995 177.584 -0.143 0.000 1.070 103 A CA 0.283 52.120 52.037 -0.334 0.000 0.768 103 A CB 0.381 19.070 19.000 -0.518 0.000 1.011 103 A HN 0.340 nan 8.150 nan 0.000 0.502 104 D N 0.695 121.048 120.400 -0.078 0.000 2.382 104 D HA 0.175 4.814 4.640 -0.000 0.000 0.240 104 D C 1.293 177.596 176.300 0.006 0.000 1.146 104 D CA 0.091 54.076 54.000 -0.025 0.000 0.897 104 D CB 0.512 41.313 40.800 0.002 0.000 1.197 104 D HN 0.605 nan 8.370 nan 0.000 0.432 105 Q N 0.868 120.673 119.800 0.008 0.000 2.096 105 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 105 Q C 2.056 178.083 176.000 0.045 0.000 0.982 105 Q CA 1.465 57.282 55.803 0.022 0.000 0.850 105 Q CB -0.151 28.596 28.738 0.014 0.000 0.901 105 Q HN 0.688 nan 8.270 nan 0.000 0.422 106 G N 0.305 109.133 108.800 0.047 0.000 2.421 106 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.216 106 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.216 106 G C 1.460 176.417 174.900 0.095 0.000 1.171 106 G CA 1.426 46.563 45.100 0.063 0.000 0.775 106 G HN 0.427 nan 8.290 nan 0.000 0.543 107 T N 0.039 114.660 114.554 0.112 0.000 2.915 107 T HA 0.024 4.374 4.350 -0.000 0.000 0.269 107 T C 2.402 177.217 174.700 0.192 0.000 1.071 107 T CA 1.019 63.221 62.100 0.169 0.000 1.132 107 T CB -0.231 68.755 68.868 0.198 0.000 0.878 107 T HN 0.276 nan 8.240 nan 0.000 0.479 108 I N 0.327 120.987 120.570 0.150 0.000 2.233 108 I HA -0.029 4.141 4.170 -0.000 0.000 0.243 108 I C 2.369 178.564 176.117 0.130 0.000 1.093 108 I CA 0.800 62.190 61.300 0.151 0.000 1.380 108 I CB -0.387 37.670 38.000 0.096 0.000 1.067 108 I HN 0.274 nan 8.210 nan 0.000 0.413 109 L N 1.287 122.571 121.223 0.102 0.000 2.131 109 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 109 L C 2.487 179.418 176.870 0.101 0.000 1.092 109 L CA 2.016 56.908 54.840 0.087 0.000 0.759 109 L CB -0.737 41.361 42.059 0.065 0.000 0.903 109 L HN 0.181 nan 8.230 nan 0.000 0.435 110 A N -1.183 121.714 122.820 0.130 0.000 1.929 110 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 110 A C 2.079 179.790 177.584 0.213 0.000 1.176 110 A CA 1.349 53.481 52.037 0.158 0.000 0.628 110 A CB -0.621 18.509 19.000 0.217 0.000 0.816 110 A HN 0.375 nan 8.150 nan 0.000 0.444 111 L N -0.220 121.129 121.223 0.211 0.000 1.994 111 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 111 L C 2.669 179.634 176.870 0.158 0.000 1.071 111 L CA 1.540 56.494 54.840 0.190 0.000 0.745 111 L CB -1.254 40.892 42.059 0.144 0.000 0.892 111 L HN 0.233 nan 8.230 nan 0.000 0.431 112 V N -0.219 119.776 119.914 0.136 0.000 2.343 112 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 112 V C 2.587 178.739 176.094 0.096 0.000 1.051 112 V CA 1.706 64.076 62.300 0.117 0.000 1.036 112 V CB -1.340 30.545 31.823 0.103 0.000 0.654 112 V HN 0.560 nan 8.190 nan 0.000 0.451 113 G N -0.336 108.514 108.800 0.084 0.000 2.421 113 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 113 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 113 G C 1.797 176.723 174.900 0.044 0.000 1.171 113 G CA 1.033 46.166 45.100 0.054 0.000 0.775 113 G HN 0.600 nan 8.290 nan 0.000 0.543 114 A N 0.961 123.818 122.820 0.062 0.000 1.908 114 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 114 A C 2.023 179.651 177.584 0.073 0.000 1.181 114 A CA 2.327 54.398 52.037 0.056 0.000 0.627 114 A CB -0.679 18.423 19.000 0.170 0.000 0.818 114 A HN 0.461 nan 8.150 nan 0.000 0.445 115 D N -1.075 119.388 120.400 0.104 0.000 2.097 115 D HA -0.041 4.599 4.640 -0.000 0.000 0.195 115 D C 2.009 178.334 176.300 0.041 0.000 0.989 115 D CA 1.717 55.774 54.000 0.095 0.000 0.827 115 D CB -0.438 40.445 40.800 0.139 0.000 0.966 115 D HN 0.300 nan 8.370 nan 0.000 0.456 116 G N 0.387 109.215 108.800 0.048 0.000 2.469 116 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 116 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 116 G C 1.740 176.644 174.900 0.007 0.000 1.136 116 G CA 0.777 45.895 45.100 0.030 0.000 0.759 116 G HN 0.378 nan 8.290 nan 0.000 0.562 117 I N 0.195 120.769 120.570 0.007 0.000 2.252 117 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 117 I C 2.754 178.859 176.117 -0.020 0.000 1.102 117 I CA 1.136 62.433 61.300 -0.005 0.000 1.385 117 I CB -0.186 37.809 38.000 -0.009 0.000 1.064 117 I HN 0.259 nan 8.210 nan 0.000 0.414 118 M N 0.748 120.332 119.600 -0.027 0.000 2.080 118 M HA -0.238 4.242 4.480 -0.000 0.000 0.260 118 M C 2.166 178.416 176.300 -0.083 0.000 1.068 118 M CA 2.013 57.275 55.300 -0.064 0.000 1.109 118 M CB 0.072 32.636 32.600 -0.060 0.000 1.342 118 M HN 0.072 nan 8.290 nan 0.000 0.405 119 I N 0.226 120.757 120.570 -0.065 0.000 2.233 119 I HA -0.081 4.089 4.170 -0.000 0.000 0.243 119 I C 2.711 178.825 176.117 -0.006 0.000 1.093 119 I CA 1.527 62.809 61.300 -0.031 0.000 1.380 119 I CB -2.290 35.689 38.000 -0.035 0.000 1.067 119 I HN 0.412 nan 8.210 nan 0.000 0.413 120 G N 0.223 108.998 108.800 -0.043 0.000 2.446 120 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 120 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 120 G C 1.733 176.546 174.900 -0.145 0.000 1.168 120 G CA 1.498 46.546 45.100 -0.086 0.000 0.771 120 G HN 0.287 nan 8.290 nan 0.000 0.551 121 T N 0.637 115.133 114.554 -0.098 0.000 2.759 121 T HA -0.048 4.302 4.350 -0.000 0.000 0.269 121 T C 2.422 177.064 174.700 -0.096 0.000 1.042 121 T CA 1.710 63.760 62.100 -0.082 0.000 1.140 121 T CB -0.464 68.444 68.868 0.067 0.000 0.864 121 T HN 0.366 nan 8.240 nan 0.000 0.455 122 G N 0.751 109.508 108.800 -0.072 0.000 2.448 122 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.218 122 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.218 122 G C 1.478 176.361 174.900 -0.027 0.000 1.135 122 G CA 0.585 45.651 45.100 -0.057 0.000 0.784 122 G HN 0.462 nan 8.290 nan 0.000 0.543 123 L N 0.829 121.958 121.223 -0.156 0.000 2.109 123 L HA 0.104 4.444 4.340 -0.000 0.000 0.207 123 L C 2.757 179.322 176.870 -0.509 0.000 1.086 123 L CA 1.266 55.773 54.840 -0.555 0.000 0.760 123 L CB -0.397 41.329 42.059 -0.554 0.000 0.910 123 L HN 0.043 nan 8.230 nan 0.000 0.437 124 V N 0.275 119.903 119.914 -0.478 0.000 2.343 124 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 124 V C 2.625 178.449 176.094 -0.451 0.000 1.051 124 V CA 1.723 63.652 62.300 -0.618 0.000 1.036 124 V CB -1.602 29.543 31.823 -1.130 0.000 0.654 124 V HN 0.624 nan 8.190 nan 0.000 0.451 125 G N -0.260 108.403 108.800 -0.228 0.000 2.421 125 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 125 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 125 G C 1.786 176.834 174.900 0.245 0.000 1.171 125 G CA 1.040 46.256 45.100 0.192 0.000 0.775 125 G HN 0.604 nan 8.290 nan 0.000 0.543 126 A N 0.145 123.082 122.820 0.196 0.000 1.940 126 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 126 A C 2.098 179.635 177.584 -0.077 0.000 1.176 126 A CA 1.232 53.361 52.037 0.154 0.000 0.631 126 A CB -0.299 18.682 19.000 -0.032 0.000 0.814 126 A HN 0.309 nan 8.150 nan 0.000 0.446 127 L N 0.160 121.264 121.223 -0.198 0.000 2.627 127 L HA 0.132 4.472 4.340 -0.000 0.000 0.233 127 L C 0.421 177.239 176.870 -0.086 0.000 1.144 127 L CA 0.809 55.534 54.840 -0.192 0.000 0.892 127 L CB -0.708 41.181 42.059 -0.284 0.000 1.039 127 L HN 0.140 nan 8.230 nan 0.000 0.442 128 T N -0.777 113.766 114.554 -0.018 0.000 2.867 128 T HA 0.240 4.590 4.350 -0.000 0.000 0.282 128 T C 1.228 175.925 174.700 -0.004 0.000 1.000 128 T CA -0.657 61.477 62.100 0.056 0.000 1.042 128 T CB 1.806 70.812 68.868 0.230 0.000 0.973 128 T HN 0.211 nan 8.240 nan 0.000 0.465 129 K N 1.034 121.413 120.400 -0.036 0.000 2.141 129 K HA 0.169 4.489 4.320 -0.000 0.000 0.202 129 K C 0.520 177.021 176.600 -0.164 0.000 1.045 129 K CA 0.324 56.541 56.287 -0.118 0.000 0.971 129 K CB -0.223 32.228 32.500 -0.083 0.000 0.795 129 K HN 0.289 nan 8.250 nan 0.000 0.459 130 V N 3.713 123.560 119.914 -0.112 0.000 2.425 130 V HA -0.075 4.045 4.120 -0.000 0.000 0.276 130 V C 0.751 176.896 176.094 0.085 0.000 1.017 130 V CA 0.037 62.291 62.300 -0.076 0.000 1.062 130 V CB -0.678 30.919 31.823 -0.378 0.000 0.997 130 V HN 0.200 nan 8.190 nan 0.000 0.476 131 Y N 2.670 123.015 120.300 0.075 0.000 2.193 131 Y HA -0.276 4.274 4.550 -0.000 0.000 0.285 131 Y C 2.663 178.704 175.900 0.235 0.000 1.166 131 Y CA 2.051 60.232 58.100 0.135 0.000 1.181 131 Y CB -0.524 37.972 38.460 0.060 0.000 0.976 131 Y HN 0.664 nan 8.280 nan 0.000 0.520 132 S N -0.919 115.008 115.700 0.378 0.000 2.353 132 S HA -0.236 4.234 4.470 -0.000 0.000 0.222 132 S C 1.916 176.841 174.600 0.541 0.000 1.035 132 S CA 1.537 59.979 58.200 0.404 0.000 1.025 132 S CB -0.541 62.860 63.200 0.335 0.000 0.902 132 S HN 0.433 nan 8.310 nan 0.000 0.440 133 Y N 1.587 122.020 120.300 0.222 0.000 2.114 133 Y HA 0.046 4.596 4.550 -0.000 0.000 0.284 133 Y C 2.681 178.739 175.900 0.265 0.000 1.143 133 Y CA 1.203 59.411 58.100 0.180 0.000 1.135 133 Y CB -1.102 37.494 38.460 0.227 0.000 0.980 133 Y HN 0.260 nan 8.280 nan 0.000 0.499 134 R N -0.339 120.491 120.500 0.551 0.000 2.117 134 R HA -0.248 4.092 4.340 -0.000 0.000 0.243 134 R C 2.276 178.910 176.300 0.556 0.000 1.143 134 R CA 1.755 58.197 56.100 0.569 0.000 0.968 134 R CB -0.726 29.830 30.300 0.427 0.000 0.863 134 R HN 0.338 nan 8.270 nan 0.000 0.444 135 F N 0.699 120.861 119.950 0.353 0.000 2.134 135 F HA -0.186 4.341 4.527 0.000 0.000 0.299 135 F C 1.827 177.812 175.800 0.308 0.000 1.097 135 F CA 1.457 59.646 58.000 0.314 0.000 1.264 135 F CB -0.538 38.581 39.000 0.200 0.000 1.001 135 F HN -0.197 nan 8.300 nan 0.000 0.479 136 V N -0.375 119.419 119.914 -0.200 0.000 2.295 136 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 136 V C 2.190 178.053 176.094 -0.385 0.000 1.049 136 V CA 2.190 64.191 62.300 -0.498 0.000 1.024 136 V CB -1.202 30.295 31.823 -0.544 0.000 0.648 136 V HN 0.529 nan 8.190 nan 0.000 0.447 137 W N -1.079 120.213 121.300 -0.013 0.000 2.338 137 W HA -0.228 4.432 4.660 -0.000 0.000 0.304 137 W C 2.489 178.972 176.519 -0.060 0.000 1.212 137 W CA 1.203 58.532 57.345 -0.027 0.000 1.264 137 W CB -0.619 28.860 29.460 0.031 0.000 1.142 137 W HN 0.373 nan 8.180 nan 0.000 0.512 138 W N 1.277 122.600 121.300 0.038 0.000 2.335 138 W HA -0.278 4.382 4.660 0.000 0.000 0.311 138 W C 2.380 178.817 176.519 -0.138 0.000 1.213 138 W CA 3.062 60.349 57.345 -0.096 0.000 1.274 138 W CB -0.739 28.745 29.460 0.040 0.000 1.148 138 W HN -0.127 nan 8.180 nan 0.000 0.498 139 A N 0.471 123.197 122.820 -0.157 0.000 1.877 139 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 139 A C 2.019 179.373 177.584 -0.383 0.000 1.186 139 A CA 2.150 53.940 52.037 -0.411 0.000 0.620 139 A CB -1.085 17.694 19.000 -0.370 0.000 0.822 139 A HN 0.416 nan 8.150 nan 0.000 0.443 140 I N -0.832 119.583 120.570 -0.258 0.000 2.226 140 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 140 I C 2.824 178.835 176.117 -0.176 0.000 1.100 140 I CA 1.472 62.667 61.300 -0.175 0.000 1.374 140 I CB -0.275 37.675 38.000 -0.083 0.000 1.057 140 I HN 0.384 nan 8.210 nan 0.000 0.413 141 S N 0.095 115.672 115.700 -0.206 0.000 2.356 141 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 141 S C 2.098 176.513 174.600 -0.307 0.000 1.032 141 S CA 2.260 60.323 58.200 -0.229 0.000 1.005 141 S CB -0.303 62.739 63.200 -0.263 0.000 0.867 141 S HN 0.426 nan 8.310 nan 0.000 0.449 142 T N 1.889 116.130 114.554 -0.523 0.000 2.833 142 T HA 0.046 4.396 4.350 -0.000 0.000 0.269 142 T C 1.998 176.531 174.700 -0.279 0.000 1.054 142 T CA 1.168 62.968 62.100 -0.501 0.000 1.135 142 T CB -0.550 67.763 68.868 -0.926 0.000 0.869 142 T HN 0.497 nan 8.240 nan 0.000 0.466 143 A N 1.409 124.076 122.820 -0.255 0.000 1.902 143 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 143 A C 2.634 180.188 177.584 -0.049 0.000 1.181 143 A CA 1.725 53.682 52.037 -0.133 0.000 0.623 143 A CB -1.027 17.893 19.000 -0.134 0.000 0.818 143 A HN 0.499 nan 8.150 nan 0.000 0.443 144 A N -0.641 122.140 122.820 -0.065 0.000 1.902 144 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 144 A C 2.285 179.918 177.584 0.082 0.000 1.181 144 A CA 1.840 53.883 52.037 0.010 0.000 0.623 144 A CB -0.535 18.450 19.000 -0.026 0.000 0.818 144 A HN 0.598 nan 8.150 nan 0.000 0.443 145 M N -0.420 119.187 119.600 0.013 0.000 2.086 145 M HA -0.100 4.380 4.480 -0.000 0.000 0.261 145 M C 1.929 178.271 176.300 0.070 0.000 1.067 145 M CA 1.645 56.981 55.300 0.060 0.000 1.116 145 M CB -0.317 32.291 32.600 0.012 0.000 1.348 145 M HN 0.418 nan 8.290 nan 0.000 0.407 146 L N -0.717 120.529 121.223 0.039 0.000 2.079 146 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 146 L C 2.549 179.485 176.870 0.109 0.000 1.081 146 L CA 1.449 56.323 54.840 0.056 0.000 0.752 146 L CB -1.039 41.037 42.059 0.028 0.000 0.896 146 L HN 0.390 nan 8.230 nan 0.000 0.433 147 Y N 0.895 121.207 120.300 0.020 0.000 2.114 147 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 147 Y C 2.400 178.352 175.900 0.086 0.000 1.143 147 Y CA 1.556 59.683 58.100 0.045 0.000 1.135 147 Y CB -0.251 38.209 38.460 0.001 0.000 0.980 147 Y HN -0.022 nan 8.280 nan 0.000 0.499 148 I N -0.070 120.509 120.570 0.015 0.000 2.127 148 I HA -0.379 3.791 4.170 -0.000 0.000 0.241 148 I C 2.422 178.411 176.117 -0.213 0.000 1.075 148 I CA 1.667 62.897 61.300 -0.116 0.000 1.334 148 I CB -0.574 37.440 38.000 0.023 0.000 1.040 148 I HN 0.282 nan 8.210 nan 0.000 0.405 149 L N -0.626 120.528 121.223 -0.116 0.000 2.042 149 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 149 L C 2.736 179.551 176.870 -0.092 0.000 1.076 149 L CA 1.670 56.431 54.840 -0.131 0.000 0.749 149 L CB -1.052 40.969 42.059 -0.064 0.000 0.893 149 L HN 0.276 nan 8.230 nan 0.000 0.432 150 Y N 0.922 121.153 120.300 -0.114 0.000 2.114 150 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 150 Y C 2.454 178.364 175.900 0.017 0.000 1.165 150 Y CA 1.997 60.115 58.100 0.030 0.000 1.148 150 Y CB -0.381 38.087 38.460 0.014 0.000 0.972 150 Y HN -0.157 nan 8.280 nan 0.000 0.504 151 V N 0.491 120.298 119.914 -0.177 0.000 2.427 151 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 151 V C 2.453 178.270 176.094 -0.462 0.000 1.051 151 V CA 1.897 64.014 62.300 -0.305 0.000 1.048 151 V CB -0.716 30.860 31.823 -0.412 0.000 0.666 151 V HN 0.462 nan 8.190 nan 0.000 0.456 152 L N -1.462 119.449 121.223 -0.519 0.000 2.027 152 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 152 L C 2.384 179.162 176.870 -0.153 0.000 1.074 152 L CA 1.857 56.394 54.840 -0.506 0.000 0.745 152 L CB -0.593 41.229 42.059 -0.395 0.000 0.898 152 L HN 0.305 nan 8.230 nan 0.000 0.433 153 F N -0.244 119.484 119.950 -0.370 0.000 2.146 153 F HA -0.209 4.318 4.527 0.000 0.000 0.298 153 F C 1.931 177.420 175.800 -0.519 0.000 1.096 153 F CA 1.557 59.262 58.000 -0.491 0.000 1.275 153 F CB 0.007 38.532 39.000 -0.792 0.000 1.008 153 F HN -0.140 nan 8.300 nan 0.000 0.480 154 F N -0.733 119.155 119.950 -0.103 0.000 2.293 154 F HA 0.244 4.771 4.527 -0.000 0.000 0.272 154 F C 2.663 178.393 175.800 -0.116 0.000 1.053 154 F CA 0.967 58.869 58.000 -0.163 0.000 1.152 154 F CB -1.498 37.280 39.000 -0.370 0.000 1.119 154 F HN -0.148 nan 8.300 nan 0.000 0.564 155 G N 0.305 109.162 108.800 0.095 0.000 2.529 155 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 155 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 155 G C 1.622 176.636 174.900 0.191 0.000 1.177 155 G CA 1.054 46.233 45.100 0.131 0.000 0.773 155 G HN 0.164 nan 8.290 nan 0.000 0.573 156 F N 1.503 121.370 119.950 -0.138 0.000 2.171 156 F HA -0.011 4.516 4.527 0.000 0.000 0.300 156 F C 3.076 178.600 175.800 -0.461 0.000 1.090 156 F CA 1.309 59.114 58.000 -0.324 0.000 1.293 156 F CB -1.076 37.736 39.000 -0.314 0.000 1.013 156 F HN 0.073 nan 8.300 nan 0.000 0.486 157 T N -0.931 113.615 114.554 -0.013 0.000 2.746 157 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 157 T C 2.343 176.996 174.700 -0.079 0.000 1.039 157 T CA 1.701 63.783 62.100 -0.030 0.000 1.142 157 T CB -0.406 68.417 68.868 -0.076 0.000 0.866 157 T HN 0.154 nan 8.240 nan 0.000 0.444 158 S N 0.908 116.585 115.700 -0.038 0.000 2.356 158 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 158 S C 2.075 176.625 174.600 -0.083 0.000 1.032 158 S CA 1.319 59.498 58.200 -0.035 0.000 1.005 158 S CB -0.261 62.940 63.200 0.001 0.000 0.867 158 S HN 0.342 nan 8.310 nan 0.000 0.449 159 K N 1.882 122.208 120.400 -0.124 0.000 2.103 159 K HA 0.049 4.369 4.320 -0.000 0.000 0.207 159 K C 1.861 178.325 176.600 -0.228 0.000 1.048 159 K CA 1.271 57.448 56.287 -0.183 0.000 0.930 159 K CB -0.534 31.807 32.500 -0.264 0.000 0.716 159 K HN 0.282 nan 8.250 nan 0.000 0.444 160 A N 0.076 122.714 122.820 -0.303 0.000 2.121 160 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 160 A C 1.702 179.202 177.584 -0.140 0.000 1.154 160 A CA 1.407 53.271 52.037 -0.288 0.000 0.679 160 A CB -0.371 18.390 19.000 -0.398 0.000 0.795 160 A HN 0.324 nan 8.150 nan 0.000 0.458 161 E N 0.130 120.266 120.200 -0.108 0.000 2.418 161 E HA -0.056 4.294 4.350 -0.000 0.000 0.197 161 E C 1.877 178.442 176.600 -0.059 0.000 1.026 161 E CA 0.968 57.329 56.400 -0.064 0.000 0.862 161 E CB -0.127 29.545 29.700 -0.047 0.000 0.799 161 E HN 0.704 nan 8.360 nan 0.000 0.518 162 S N -1.018 114.638 115.700 -0.075 0.000 2.577 162 S HA 0.192 4.662 4.470 -0.000 0.000 0.219 162 S C 0.668 175.233 174.600 -0.058 0.000 0.962 162 S CA -0.377 57.786 58.200 -0.061 0.000 0.921 162 S CB 0.110 63.271 63.200 -0.065 0.000 0.789 162 S HN -0.069 nan 8.310 nan 0.000 0.497 163 M N 2.609 122.170 119.600 -0.065 0.000 2.573 163 M HA 0.441 4.921 4.480 -0.000 0.000 0.309 163 M C 0.330 176.608 176.300 -0.037 0.000 1.202 163 M CA -0.596 54.672 55.300 -0.054 0.000 0.975 163 M CB 1.314 33.873 32.600 -0.069 0.000 1.600 163 M HN 0.322 nan 8.290 nan 0.000 0.479 164 R N 1.251 121.735 120.500 -0.027 0.000 2.756 164 R HA 0.135 4.475 4.340 -0.000 0.000 0.264 164 R C -1.853 174.434 176.300 -0.022 0.000 1.026 164 R CA -0.845 55.243 56.100 -0.020 0.000 1.121 164 R CB -0.611 29.682 30.300 -0.011 0.000 0.999 164 R HN 0.342 nan 8.270 nan 0.000 0.449 165 P HA -0.288 nan 4.420 nan 0.000 0.217 165 P C 0.928 178.215 177.300 -0.022 0.000 1.151 165 P CA 1.649 64.737 63.100 -0.020 0.000 0.849 165 P CB 0.164 31.853 31.700 -0.018 0.000 0.787 166 E N 0.373 120.561 120.200 -0.020 0.000 2.085 166 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 166 E C 1.878 178.457 176.600 -0.035 0.000 0.994 166 E CA 1.419 57.804 56.400 -0.024 0.000 0.801 166 E CB -1.157 28.535 29.700 -0.014 0.000 0.743 166 E HN 0.020 nan 8.360 nan 0.000 0.453 167 V N 0.644 120.538 119.914 -0.033 0.000 2.488 167 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 167 V C 2.361 178.447 176.094 -0.012 0.000 1.046 167 V CA 1.468 63.742 62.300 -0.044 0.000 1.053 167 V CB -0.806 30.989 31.823 -0.047 0.000 0.679 167 V HN 0.457 nan 8.190 nan 0.000 0.458 168 A N 1.096 123.910 122.820 -0.011 0.000 1.877 168 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 168 A C 2.545 180.150 177.584 0.036 0.000 1.186 168 A CA 2.400 54.446 52.037 0.016 0.000 0.620 168 A CB -0.778 18.217 19.000 -0.009 0.000 0.822 168 A HN 0.663 nan 8.150 nan 0.000 0.443 169 S N -1.045 114.649 115.700 -0.009 0.000 2.387 169 S HA -0.119 4.351 4.470 -0.000 0.000 0.226 169 S C 1.816 176.377 174.600 -0.065 0.000 1.026 169 S CA 1.723 59.902 58.200 -0.036 0.000 0.972 169 S CB -1.078 62.097 63.200 -0.042 0.000 0.814 169 S HN 0.489 nan 8.310 nan 0.000 0.477 170 T N 1.914 116.428 114.554 -0.066 0.000 2.777 170 T HA 0.035 4.385 4.350 -0.000 0.000 0.266 170 T C 1.285 175.901 174.700 -0.140 0.000 1.040 170 T CA 1.283 63.310 62.100 -0.122 0.000 1.141 170 T CB -0.555 68.225 68.868 -0.147 0.000 0.868 170 T HN 0.463 nan 8.240 nan 0.000 0.444 171 F N 2.238 122.086 119.950 -0.171 0.000 2.102 171 F HA -0.043 4.484 4.527 0.000 0.000 0.298 171 F C 2.164 177.871 175.800 -0.155 0.000 1.105 171 F CA 1.243 59.148 58.000 -0.158 0.000 1.239 171 F CB -0.253 38.675 39.000 -0.121 0.000 0.991 171 F HN -0.059 nan 8.300 nan 0.000 0.474 172 K N -0.024 120.198 120.400 -0.297 0.000 2.074 172 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 172 K C 2.030 178.397 176.600 -0.388 0.000 1.048 172 K CA 1.787 57.849 56.287 -0.375 0.000 0.926 172 K CB -0.564 31.835 32.500 -0.168 0.000 0.713 172 K HN 0.236 nan 8.250 nan 0.000 0.444 173 V N 1.717 121.454 119.914 -0.295 0.000 2.307 173 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 173 V C 2.252 178.169 176.094 -0.295 0.000 1.045 173 V CA 1.558 63.714 62.300 -0.240 0.000 1.024 173 V CB -0.395 31.316 31.823 -0.187 0.000 0.651 173 V HN 0.275 nan 8.190 nan 0.000 0.449 174 L N -0.291 120.690 121.223 -0.404 0.000 2.083 174 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 174 L C 2.751 179.392 176.870 -0.382 0.000 1.083 174 L CA 1.787 56.368 54.840 -0.432 0.000 0.752 174 L CB -0.643 41.066 42.059 -0.584 0.000 0.899 174 L HN 0.292 nan 8.230 nan 0.000 0.433 175 R N 0.455 120.556 120.500 -0.665 0.000 2.070 175 R HA -0.180 4.160 4.340 -0.000 0.000 0.233 175 R C 2.130 178.249 176.300 -0.301 0.000 1.137 175 R CA 1.949 57.670 56.100 -0.631 0.000 0.945 175 R CB -0.160 29.530 30.300 -1.017 0.000 0.845 175 R HN 0.377 nan 8.270 nan 0.000 0.430 176 N N 0.319 118.870 118.700 -0.248 0.000 2.043 176 N HA -0.148 4.592 4.740 -0.000 0.000 0.193 176 N C 1.867 177.342 175.510 -0.058 0.000 1.037 176 N CA 1.513 54.506 53.050 -0.095 0.000 0.851 176 N CB -0.622 37.815 38.487 -0.084 0.000 1.027 176 N HN 0.051 nan 8.380 nan 0.000 0.422 177 V N 1.421 121.296 119.914 -0.065 0.000 2.392 177 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 177 V C 2.476 178.606 176.094 0.060 0.000 1.059 177 V CA 2.227 64.534 62.300 0.011 0.000 1.051 177 V CB -1.194 30.646 31.823 0.028 0.000 0.658 177 V HN 0.573 nan 8.190 nan 0.000 0.455 178 T N -2.138 112.415 114.554 -0.002 0.000 2.770 178 T HA -0.138 4.212 4.350 -0.000 0.000 0.263 178 T C 1.848 176.456 174.700 -0.153 0.000 1.039 178 T CA 1.526 63.568 62.100 -0.098 0.000 1.142 178 T CB -0.651 68.044 68.868 -0.287 0.000 0.868 178 T HN 0.231 nan 8.240 nan 0.000 0.435 179 V N 1.407 121.240 119.914 -0.134 0.000 2.392 179 V HA -0.137 3.983 4.120 -0.000 0.000 0.249 179 V C 2.888 178.999 176.094 0.030 0.000 1.059 179 V CA 1.344 63.602 62.300 -0.071 0.000 1.051 179 V CB -0.725 31.071 31.823 -0.044 0.000 0.658 179 V HN 0.380 nan 8.190 nan 0.000 0.455 180 V N -0.443 119.496 119.914 0.042 0.000 2.255 180 V HA -0.200 3.920 4.120 -0.000 0.000 0.243 180 V C 2.272 178.444 176.094 0.130 0.000 1.038 180 V CA 1.899 64.237 62.300 0.064 0.000 1.008 180 V CB -0.427 31.419 31.823 0.039 0.000 0.645 180 V HN 0.413 nan 8.190 nan 0.000 0.449 181 L N -1.670 119.665 121.223 0.188 0.000 2.042 181 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 181 L C 2.482 179.602 176.870 0.417 0.000 1.076 181 L CA 1.903 56.900 54.840 0.262 0.000 0.749 181 L CB -0.640 41.614 42.059 0.326 0.000 0.893 181 L HN 0.411 nan 8.230 nan 0.000 0.432 182 W N 0.208 121.585 121.300 0.127 0.000 2.363 182 W HA -0.133 4.527 4.660 -0.000 0.000 0.296 182 W C 2.884 179.481 176.519 0.129 0.000 1.212 182 W CA 1.099 58.516 57.345 0.119 0.000 1.260 182 W CB -0.949 28.490 29.460 -0.036 0.000 1.131 182 W HN 0.024 nan 8.180 nan 0.000 0.530 183 S N -0.116 115.758 115.700 0.290 0.000 2.423 183 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 183 S C 1.984 176.681 174.600 0.162 0.000 1.014 183 S CA 1.152 59.459 58.200 0.178 0.000 0.965 183 S CB -0.588 62.678 63.200 0.110 0.000 0.785 183 S HN 0.239 nan 8.310 nan 0.000 0.495 184 A N 0.100 123.004 122.820 0.140 0.000 2.066 184 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 184 A C 1.677 179.278 177.584 0.029 0.000 1.157 184 A CA 0.827 52.890 52.037 0.043 0.000 0.670 184 A CB -0.661 18.308 19.000 -0.051 0.000 0.804 184 A HN 0.506 nan 8.150 nan 0.000 0.453 185 Y N 0.784 121.106 120.300 0.037 0.000 2.089 185 Y HA -0.139 4.411 4.550 0.001 0.000 0.282 185 Y C 0.077 176.114 175.900 0.227 0.000 1.139 185 Y CA 2.287 60.445 58.100 0.097 0.000 1.123 185 Y CB -1.282 37.061 38.460 -0.194 0.000 0.980 185 Y HN 0.305 nan 8.280 nan 0.000 0.493 186 P HA -0.137 nan 4.420 nan 0.000 0.219 186 P C 1.628 179.231 177.300 0.505 0.000 1.146 186 P CA 1.667 65.015 63.100 0.413 0.000 0.808 186 P CB -0.043 31.824 31.700 0.277 0.000 0.779 187 V N 0.059 120.166 119.914 0.321 0.000 2.379 187 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 187 V C 2.830 179.022 176.094 0.163 0.000 1.044 187 V CA 1.457 63.896 62.300 0.233 0.000 1.036 187 V CB -1.071 30.831 31.823 0.132 0.000 0.664 187 V HN -0.051 nan 8.190 nan 0.000 0.453 188 V N -1.305 118.657 119.914 0.080 0.000 2.427 188 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 188 V C 1.999 178.131 176.094 0.064 0.000 1.051 188 V CA 2.083 64.316 62.300 -0.112 0.000 1.048 188 V CB -0.657 30.854 31.823 -0.520 0.000 0.666 188 V HN 0.782 nan 8.190 nan 0.000 0.456 189 W N -0.029 121.378 121.300 0.178 0.000 2.374 189 W HA -0.157 4.503 4.660 0.000 0.000 0.288 189 W C 1.968 178.623 176.519 0.227 0.000 1.218 189 W CA 1.153 58.720 57.345 0.370 0.000 1.245 189 W CB -0.086 29.678 29.460 0.506 0.000 1.126 189 W HN 0.154 nan 8.180 nan 0.000 0.545 190 L N 0.850 122.326 121.223 0.423 0.000 2.156 190 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 190 L C 2.308 179.199 176.870 0.034 0.000 1.095 190 L CA 1.698 56.661 54.840 0.206 0.000 0.770 190 L CB -1.073 41.115 42.059 0.214 0.000 0.914 190 L HN 0.224 nan 8.230 nan 0.000 0.439 191 I N -4.363 116.222 120.570 0.025 0.000 3.578 191 I HA 0.259 4.429 4.170 -0.000 0.000 0.295 191 I C 1.499 177.588 176.117 -0.048 0.000 1.280 191 I CA 0.244 61.532 61.300 -0.021 0.000 1.347 191 I CB -0.849 37.134 38.000 -0.029 0.000 1.051 191 I HN 0.057 nan 8.210 nan 0.000 0.460 192 G N 1.835 110.594 108.800 -0.069 0.000 2.803 192 G HA2 0.064 4.024 3.960 -0.000 0.000 0.177 192 G HA3 0.064 4.024 3.960 -0.000 0.000 0.177 192 G C 1.055 175.898 174.900 -0.096 0.000 1.629 192 G CA 0.551 45.606 45.100 -0.075 0.000 1.077 192 G HN 0.395 nan 8.290 nan 0.000 0.556 193 S N -1.384 114.246 115.700 -0.118 0.000 2.524 193 S HA 0.107 4.577 4.470 -0.000 0.000 0.216 193 S C 1.525 176.018 174.600 -0.179 0.000 0.987 193 S CA 0.856 58.994 58.200 -0.104 0.000 0.909 193 S CB 0.342 63.505 63.200 -0.062 0.000 0.781 193 S HN 0.423 nan 8.310 nan 0.000 0.521 194 E N 1.117 121.089 120.200 -0.380 0.000 2.479 194 E HA 0.374 4.724 4.350 -0.000 0.000 0.193 194 E C 0.973 177.365 176.600 -0.346 0.000 1.049 194 E CA 0.322 56.411 56.400 -0.518 0.000 0.870 194 E CB 0.501 29.530 29.700 -1.118 0.000 0.944 194 E HN 0.663 nan 8.360 nan 0.000 0.492 195 G N -0.267 108.413 108.800 -0.199 0.000 3.354 195 G HA2 0.505 4.465 3.960 -0.000 0.000 0.174 195 G HA3 0.505 4.465 3.960 -0.000 0.000 0.174 195 G C -0.875 174.019 174.900 -0.011 0.000 1.140 195 G CA -0.207 44.861 45.100 -0.055 0.000 0.897 195 G HN 0.098 nan 8.290 nan 0.000 0.685 196 A N 0.638 123.440 122.820 -0.029 0.000 2.489 196 A HA 0.493 4.813 4.320 -0.000 0.000 0.289 196 A C 1.214 178.782 177.584 -0.027 0.000 1.216 196 A CA 0.579 52.599 52.037 -0.028 0.000 0.883 196 A CB -0.536 18.446 19.000 -0.030 0.000 1.110 196 A HN 1.536 nan 8.150 nan 0.000 0.523 197 G N 2.569 111.359 108.800 -0.016 0.000 3.266 197 G HA2 0.186 4.146 3.960 -0.000 0.000 0.238 197 G HA3 0.186 4.146 3.960 -0.000 0.000 0.238 197 G C 0.734 175.625 174.900 -0.015 0.000 1.076 197 G CA 0.056 45.147 45.100 -0.015 0.000 1.804 197 G HN 0.787 nan 8.290 nan 0.000 0.600 198 I N -0.499 120.058 120.570 -0.021 0.000 2.333 198 I HA -0.030 4.140 4.170 -0.000 0.000 0.246 198 I C 0.744 176.850 176.117 -0.019 0.000 1.106 198 I CA 0.514 61.802 61.300 -0.020 0.000 1.411 198 I CB 0.048 38.034 38.000 -0.023 0.000 1.082 198 I HN -0.034 nan 8.210 nan 0.000 0.420 199 V N 3.734 123.632 119.914 -0.026 0.000 2.407 199 V HA 0.232 4.352 4.120 -0.000 0.000 0.278 199 V C -1.797 174.294 176.094 -0.006 0.000 1.037 199 V CA -1.511 60.774 62.300 -0.026 0.000 0.900 199 V CB 0.819 32.609 31.823 -0.054 0.000 0.983 199 V HN 0.087 nan 8.190 nan 0.000 0.459 200 P HA 0.164 nan 4.420 nan 0.000 0.274 200 P C 0.726 178.064 177.300 0.062 0.000 1.260 200 P CA -0.447 62.677 63.100 0.039 0.000 0.793 200 P CB 1.058 32.789 31.700 0.051 0.000 1.048 201 L N 1.029 122.308 121.223 0.094 0.000 1.970 201 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 201 L C 2.567 179.549 176.870 0.186 0.000 1.071 201 L CA 2.765 57.690 54.840 0.140 0.000 0.751 201 L CB -2.120 40.033 42.059 0.158 0.000 0.889 201 L HN 0.561 nan 8.230 nan 0.000 0.432 202 N N -0.332 118.497 118.700 0.214 0.000 2.137 202 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 202 N C 1.628 177.271 175.510 0.223 0.000 1.017 202 N CA 1.732 54.983 53.050 0.334 0.000 0.859 202 N CB -0.405 38.309 38.487 0.377 0.000 1.002 202 N HN 0.239 nan 8.380 nan 0.000 0.428 203 I N 0.598 121.217 120.570 0.081 0.000 2.286 203 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 203 I C 2.451 178.492 176.117 -0.126 0.000 1.104 203 I CA 1.140 62.382 61.300 -0.097 0.000 1.397 203 I CB -1.489 36.469 38.000 -0.069 0.000 1.072 203 I HN 0.416 nan 8.210 nan 0.000 0.417 204 E N 1.140 121.322 120.200 -0.030 0.000 2.058 204 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 204 E C 2.101 178.740 176.600 0.065 0.000 0.997 204 E CA 2.314 58.690 56.400 -0.040 0.000 0.801 204 E CB -0.004 29.741 29.700 0.075 0.000 0.746 204 E HN 0.339 nan 8.360 nan 0.000 0.450 205 T N 1.836 116.503 114.554 0.188 0.000 2.720 205 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 205 T C 1.617 176.415 174.700 0.163 0.000 1.037 205 T CA 1.102 63.375 62.100 0.289 0.000 1.144 205 T CB -0.272 68.809 68.868 0.355 0.000 0.864 205 T HN 0.173 nan 8.240 nan 0.000 0.444 206 L N 1.088 122.229 121.223 -0.138 0.000 1.976 206 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 206 L C 2.282 179.011 176.870 -0.236 0.000 1.071 206 L CA 1.846 56.423 54.840 -0.438 0.000 0.746 206 L CB -1.136 40.265 42.059 -1.096 0.000 0.890 206 L HN 0.329 nan 8.230 nan 0.000 0.432 207 L N -0.975 120.097 121.223 -0.252 0.000 2.012 207 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 207 L C 2.629 179.403 176.870 -0.161 0.000 1.073 207 L CA 1.334 56.021 54.840 -0.256 0.000 0.748 207 L CB -0.732 41.115 42.059 -0.353 0.000 0.891 207 L HN 0.154 nan 8.230 nan 0.000 0.431 208 F N -0.941 119.003 119.950 -0.011 0.000 2.171 208 F HA -0.251 4.277 4.527 0.001 0.000 0.300 208 F C 2.532 178.426 175.800 0.156 0.000 1.090 208 F CA 1.189 59.240 58.000 0.084 0.000 1.293 208 F CB -0.522 38.645 39.000 0.280 0.000 1.013 208 F HN 0.085 nan 8.300 nan 0.000 0.486 209 M N -0.200 119.597 119.600 0.329 0.000 2.117 209 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 209 M C 2.102 178.451 176.300 0.081 0.000 1.065 209 M CA 1.558 56.999 55.300 0.235 0.000 1.114 209 M CB -0.643 32.072 32.600 0.192 0.000 1.361 209 M HN 0.020 nan 8.290 nan 0.000 0.408 210 V N 1.063 120.984 119.914 0.012 0.000 2.343 210 V HA -0.273 3.846 4.120 -0.000 0.000 0.247 210 V C 2.585 178.681 176.094 0.004 0.000 1.051 210 V CA 1.076 63.360 62.300 -0.026 0.000 1.036 210 V CB -0.851 30.920 31.823 -0.086 0.000 0.654 210 V HN 0.367 nan 8.190 nan 0.000 0.451 211 L N -0.058 121.155 121.223 -0.017 0.000 2.017 211 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 211 L C 2.284 179.254 176.870 0.166 0.000 1.073 211 L CA 1.890 56.708 54.840 -0.038 0.000 0.745 211 L CB -1.549 40.240 42.059 -0.449 0.000 0.894 211 L HN 0.358 nan 8.230 nan 0.000 0.432 212 D N -0.688 119.870 120.400 0.263 0.000 2.117 212 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 212 D C 2.366 178.763 176.300 0.162 0.000 0.987 212 D CA 1.056 55.234 54.000 0.296 0.000 0.829 212 D CB -0.000 41.029 40.800 0.383 0.000 0.961 212 D HN 0.138 nan 8.370 nan 0.000 0.460 213 V N 0.763 120.726 119.914 0.082 0.000 2.358 213 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 213 V C 2.504 178.662 176.094 0.106 0.000 1.047 213 V CA 1.535 63.866 62.300 0.052 0.000 1.035 213 V CB -0.440 31.382 31.823 -0.003 0.000 0.658 213 V HN 0.122 nan 8.190 nan 0.000 0.452 214 S N 0.516 116.283 115.700 0.111 0.000 2.355 214 S HA -0.101 4.369 4.470 -0.000 0.000 0.222 214 S C 2.169 176.895 174.600 0.209 0.000 1.031 214 S CA 1.335 59.617 58.200 0.137 0.000 0.993 214 S CB -0.478 62.785 63.200 0.104 0.000 0.859 214 S HN 0.630 nan 8.310 nan 0.000 0.453 215 A N 1.008 123.964 122.820 0.227 0.000 2.121 215 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 215 A C 1.928 179.643 177.584 0.219 0.000 1.154 215 A CA 1.202 53.404 52.037 0.275 0.000 0.679 215 A CB -0.136 19.029 19.000 0.275 0.000 0.795 215 A HN 0.452 nan 8.150 nan 0.000 0.458 216 K N -1.555 118.974 120.400 0.214 0.000 2.324 216 K HA 0.181 4.501 4.320 -0.000 0.000 0.222 216 K C 1.744 178.556 176.600 0.353 0.000 1.107 216 K CA 0.746 57.165 56.287 0.221 0.000 0.873 216 K CB -0.151 32.459 32.500 0.183 0.000 1.270 216 K HN 0.118 nan 8.250 nan 0.000 0.456 217 V N 1.548 121.635 119.914 0.287 0.000 2.307 217 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 217 V C 2.326 178.653 176.094 0.388 0.000 1.045 217 V CA 2.309 64.812 62.300 0.339 0.000 1.024 217 V CB -1.023 30.870 31.823 0.117 0.000 0.651 217 V HN 0.565 nan 8.190 nan 0.000 0.449 218 G N -0.494 108.468 108.800 0.270 0.000 2.459 218 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.217 218 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.217 218 G C 1.579 176.632 174.900 0.256 0.000 1.183 218 G CA 1.203 46.436 45.100 0.222 0.000 0.776 218 G HN 0.465 nan 8.290 nan 0.000 0.552 219 F N 2.417 122.446 119.950 0.132 0.000 2.095 219 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 219 F C 2.617 178.449 175.800 0.053 0.000 1.104 219 F CA 1.862 59.913 58.000 0.086 0.000 1.232 219 F CB -0.580 38.493 39.000 0.121 0.000 0.987 219 F HN 0.122 nan 8.300 nan 0.000 0.475 220 G N 0.716 109.794 108.800 0.464 0.000 2.440 220 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 220 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 220 G C 1.797 176.640 174.900 -0.095 0.000 1.154 220 G CA 1.176 46.342 45.100 0.109 0.000 0.767 220 G HN 0.448 nan 8.290 nan 0.000 0.552 221 L N 0.093 121.431 121.223 0.192 0.000 2.012 221 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 221 L C 2.901 179.776 176.870 0.007 0.000 1.073 221 L CA 0.944 55.890 54.840 0.176 0.000 0.748 221 L CB -0.418 41.771 42.059 0.217 0.000 0.891 221 L HN 0.202 nan 8.230 nan 0.000 0.431 222 I N -0.656 119.885 120.570 -0.048 0.000 2.163 222 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 222 I C 2.471 178.449 176.117 -0.232 0.000 1.085 222 I CA 1.215 62.431 61.300 -0.140 0.000 1.347 222 I CB -0.233 37.649 38.000 -0.196 0.000 1.044 222 I HN 0.243 nan 8.210 nan 0.000 0.408 223 L N 0.577 121.601 121.223 -0.331 0.000 2.068 223 L HA -0.065 4.275 4.340 -0.000 0.000 0.204 223 L C 2.114 178.745 176.870 -0.399 0.000 1.076 223 L CA 1.734 56.327 54.840 -0.412 0.000 0.753 223 L CB -0.391 41.382 42.059 -0.478 0.000 0.910 223 L HN 0.111 nan 8.230 nan 0.000 0.439 224 L N -0.897 120.090 121.223 -0.392 0.000 2.551 224 L HA -0.028 4.312 4.340 -0.000 0.000 0.228 224 L C 2.299 179.062 176.870 -0.178 0.000 1.153 224 L CA 0.429 55.005 54.840 -0.441 0.000 0.851 224 L CB -0.397 41.329 42.059 -0.555 0.000 0.959 224 L HN 0.239 nan 8.230 nan 0.000 0.451 225 R N -0.489 119.953 120.500 -0.097 0.000 2.237 225 R HA 0.060 4.400 4.340 -0.000 0.000 0.195 225 R C 1.330 177.628 176.300 -0.003 0.000 0.956 225 R CA 0.231 56.336 56.100 0.009 0.000 1.029 225 R CB 0.340 30.665 30.300 0.041 0.000 0.972 225 R HN 0.336 nan 8.270 nan 0.000 0.493 226 S N -0.021 115.634 115.700 -0.075 0.000 2.634 226 S HA 0.181 4.651 4.470 -0.000 0.000 0.261 226 S C 0.991 175.599 174.600 0.013 0.000 1.271 226 S CA -0.633 57.531 58.200 -0.059 0.000 0.985 226 S CB 1.443 64.563 63.200 -0.134 0.000 0.968 226 S HN 0.017 nan 8.310 nan 0.000 0.568 227 R N 0.193 120.729 120.500 0.060 0.000 2.280 227 R HA 0.231 4.571 4.340 -0.000 0.000 0.195 227 R C 2.291 178.686 176.300 0.159 0.000 0.935 227 R CA 0.803 57.044 56.100 0.235 0.000 1.033 227 R CB -1.422 28.956 30.300 0.131 0.000 0.964 227 R HN 0.835 nan 8.270 nan 0.000 0.489 228 A N 2.094 124.881 122.820 -0.055 0.000 2.042 228 A HA -0.172 4.148 4.320 -0.000 0.000 0.222 228 A C 2.034 179.429 177.584 -0.316 0.000 1.167 228 A CA 1.493 53.434 52.037 -0.160 0.000 0.649 228 A CB -0.709 18.154 19.000 -0.229 0.000 0.809 228 A HN 0.461 nan 8.150 nan 0.000 0.457 229 I N -4.677 115.585 120.570 -0.515 0.000 3.176 229 I HA 0.139 4.309 4.170 -0.000 0.000 0.275 229 I C -0.114 175.763 176.117 -0.400 0.000 1.298 229 I CA 0.001 60.845 61.300 -0.760 0.000 1.445 229 I CB -0.297 37.191 38.000 -0.854 0.000 1.075 229 I HN 0.056 nan 8.210 nan 0.000 0.482 230 F N 2.339 122.292 119.950 0.005 0.000 2.399 230 F HA 0.644 5.171 4.527 -0.000 0.000 0.334 230 F C 1.472 177.311 175.800 0.065 0.000 1.097 230 F CA -0.609 57.429 58.000 0.063 0.000 1.076 230 F CB 0.907 39.925 39.000 0.030 0.000 1.162 230 F HN -0.080 nan 8.300 nan 0.000 0.495 231 G N 2.122 111.067 108.800 0.242 0.000 2.720 231 G HA2 0.148 4.108 3.960 -0.000 0.000 0.237 231 G HA3 0.148 4.108 3.960 -0.000 0.000 0.237 231 G C 0.190 175.164 174.900 0.124 0.000 1.239 231 G CA -0.185 45.004 45.100 0.149 0.000 0.847 231 G HN 0.795 nan 8.290 nan 0.000 0.593 232 E N 0.367 120.612 120.200 0.074 0.000 2.587 232 E HA 0.447 4.797 4.350 -0.000 0.000 0.260 232 E C 1.377 177.997 176.600 0.033 0.000 0.928 232 E CA 0.059 56.488 56.400 0.049 0.000 1.084 232 E CB 0.275 29.992 29.700 0.029 0.000 2.100 232 E HN 0.601 nan 8.360 nan 0.000 0.551 233 A N 0.000 122.832 122.820 0.020 0.000 2.254 233 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 233 A CA 0.000 52.044 52.037 0.012 0.000 0.836 233 A CB 0.000 19.002 19.000 0.004 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486