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 1brd_1_A DATA FIRST_RESID 8 DATA SEQUENCE PEWIWLALGT ALMGLGTLYF LVKGMGXXXX DAKKFYAITT LVPAIAFTMY DATA SEQUENCE LSMLLGXXXX XXXXXXEQNP IYWARYADWL FTTPLLLLDL ALLVXXXXGT DATA SEQUENCE ILALVGADGI MIGTGLVGAL TXXXXXXXXW WAISTAAMLY ILYVLFFGFT DATA SEQUENCE SXXXXXXXEV ASTFKVLRNV TVVLWSAYPV VWLIGXXXXX XXXXNIETLL DATA SEQUENCE FMVLDVSAKV GFGLILLRS 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 0.000 177.407 177.300 0.179 0.000 1.155 8 P CA 0.000 63.201 63.100 0.168 0.000 0.800 8 P CB 0.000 31.718 31.700 0.030 0.000 0.726 9 E N -0.169 120.086 120.200 0.092 0.000 2.118 9 E HA -0.197 4.160 4.350 0.012 0.000 0.195 9 E C 1.607 178.330 176.600 0.204 0.000 0.992 9 E CA 1.639 58.065 56.400 0.044 0.000 0.804 9 E CB -0.253 29.433 29.700 -0.023 0.000 0.741 9 E HN 0.495 nan 8.360 nan 0.000 0.458 10 W N 1.939 123.281 121.300 0.069 0.000 2.318 10 W HA -0.277 4.389 4.660 0.009 0.000 0.313 10 W C 1.630 178.246 176.519 0.162 0.000 1.221 10 W CA 1.738 59.136 57.345 0.089 0.000 1.266 10 W CB -0.392 29.098 29.460 0.049 0.000 1.150 10 W HN -0.060 nan 8.180 nan 0.000 0.496 11 I N 0.048 120.470 120.570 -0.246 0.000 2.103 11 I HA -0.464 3.713 4.170 0.012 0.000 0.241 11 I C 2.606 178.481 176.117 -0.404 0.000 1.036 11 I CA 2.347 63.249 61.300 -0.664 0.000 1.300 11 I CB -1.224 36.736 38.000 -0.067 0.000 1.010 11 I HN 0.198 nan 8.210 nan 0.000 0.406 12 W N 0.312 121.449 121.300 -0.272 0.000 2.335 12 W HA -0.217 4.450 4.660 0.010 0.000 0.311 12 W C 2.580 179.027 176.519 -0.120 0.000 1.213 12 W CA 0.670 57.925 57.345 -0.150 0.000 1.274 12 W CB -0.547 28.866 29.460 -0.079 0.000 1.148 12 W HN 0.206 nan 8.180 nan 0.000 0.498 13 L N 0.739 122.023 121.223 0.102 0.000 2.042 13 L HA -0.185 4.162 4.340 0.012 0.000 0.210 13 L C 2.661 179.544 176.870 0.021 0.000 1.076 13 L CA 2.462 57.331 54.840 0.048 0.000 0.749 13 L CB -1.424 40.662 42.059 0.046 0.000 0.893 13 L HN -0.121 nan 8.230 nan 0.000 0.432 14 A N -1.020 121.734 122.820 -0.110 0.000 1.902 14 A HA -0.227 4.100 4.320 0.012 0.000 0.217 14 A C 2.240 179.787 177.584 -0.063 0.000 1.181 14 A CA 1.857 53.840 52.037 -0.091 0.000 0.623 14 A CB -0.950 17.922 19.000 -0.213 0.000 0.818 14 A HN 0.399 nan 8.150 nan 0.000 0.443 15 L N 0.196 121.344 121.223 -0.125 0.000 1.971 15 L HA -0.123 4.224 4.340 0.012 0.000 0.215 15 L C 2.432 179.307 176.870 0.007 0.000 1.072 15 L CA 2.755 57.534 54.840 -0.103 0.000 0.758 15 L CB -1.247 40.697 42.059 -0.191 0.000 0.889 15 L HN 0.319 nan 8.230 nan 0.000 0.433 16 G N -2.070 106.794 108.800 0.106 0.000 2.553 16 G HA2 -0.383 3.584 3.960 0.012 0.000 0.218 16 G HA3 -0.383 3.584 3.960 0.012 0.000 0.218 16 G C 1.571 176.627 174.900 0.261 0.000 1.195 16 G CA 1.450 46.717 45.100 0.277 0.000 0.779 16 G HN 0.459 nan 8.290 nan 0.000 0.577 17 T N 1.088 115.830 114.554 0.314 0.000 2.699 17 T HA -0.103 4.254 4.350 0.012 0.000 0.268 17 T C 2.713 177.436 174.700 0.039 0.000 1.036 17 T CA 2.311 64.555 62.100 0.239 0.000 1.147 17 T CB -0.564 68.444 68.868 0.234 0.000 0.862 17 T HN 0.427 nan 8.240 nan 0.000 0.446 18 A N 1.106 123.926 122.820 -0.000 0.000 1.884 18 A HA -0.099 4.228 4.320 0.012 0.000 0.219 18 A C 2.222 179.759 177.584 -0.079 0.000 1.197 18 A CA 1.776 53.774 52.037 -0.066 0.000 0.637 18 A CB -1.094 17.877 19.000 -0.050 0.000 0.827 18 A HN 0.476 nan 8.150 nan 0.000 0.450 19 L N -1.705 119.494 121.223 -0.040 0.000 2.012 19 L HA -0.160 4.187 4.340 0.012 0.000 0.210 19 L C 2.610 179.464 176.870 -0.026 0.000 1.073 19 L CA 2.440 57.262 54.840 -0.031 0.000 0.748 19 L CB -0.704 41.349 42.059 -0.011 0.000 0.891 19 L HN 0.444 nan 8.230 nan 0.000 0.431 20 M N -0.951 118.622 119.600 -0.045 0.000 2.080 20 M HA -0.135 4.352 4.480 0.012 0.000 0.260 20 M C 2.123 178.463 176.300 0.066 0.000 1.068 20 M CA 2.028 57.322 55.300 -0.011 0.000 1.109 20 M CB -1.106 31.454 32.600 -0.066 0.000 1.342 20 M HN 0.296 nan 8.290 nan 0.000 0.405 21 G N -0.257 108.471 108.800 -0.120 0.000 2.446 21 G HA2 -0.258 3.709 3.960 0.012 0.000 0.217 21 G HA3 -0.258 3.709 3.960 0.012 0.000 0.217 21 G C 1.544 176.408 174.900 -0.060 0.000 1.168 21 G CA 1.141 46.019 45.100 -0.370 0.000 0.771 21 G HN 0.531 nan 8.290 nan 0.000 0.551 22 L N 0.877 122.070 121.223 -0.050 0.000 1.997 22 L HA -0.070 4.277 4.340 0.012 0.000 0.216 22 L C 2.830 179.781 176.870 0.134 0.000 1.074 22 L CA 2.620 57.475 54.840 0.024 0.000 0.763 22 L CB -0.906 41.151 42.059 -0.003 0.000 0.890 22 L HN 0.247 nan 8.230 nan 0.000 0.434 23 G N -1.496 107.402 108.800 0.162 0.000 2.599 23 G HA2 -0.413 3.554 3.960 0.012 0.000 0.219 23 G HA3 -0.413 3.554 3.960 0.012 0.000 0.219 23 G C 1.502 176.591 174.900 0.315 0.000 1.193 23 G CA 1.516 46.784 45.100 0.279 0.000 0.778 23 G HN 0.461 nan 8.290 nan 0.000 0.589 24 T N 0.557 115.273 114.554 0.268 0.000 2.684 24 T HA -0.065 4.292 4.350 0.012 0.000 0.267 24 T C 2.468 177.303 174.700 0.225 0.000 1.036 24 T CA 1.304 63.561 62.100 0.262 0.000 1.148 24 T CB -0.283 68.773 68.868 0.313 0.000 0.863 24 T HN 0.195 nan 8.240 nan 0.000 0.436 25 L N -0.194 121.145 121.223 0.194 0.000 1.971 25 L HA -0.143 4.204 4.340 0.012 0.000 0.215 25 L C 2.382 179.348 176.870 0.161 0.000 1.072 25 L CA 2.358 57.289 54.840 0.151 0.000 0.758 25 L CB -0.909 41.214 42.059 0.107 0.000 0.889 25 L HN 0.393 nan 8.230 nan 0.000 0.433 26 Y N 0.345 120.675 120.300 0.051 0.000 2.014 26 Y HA -0.354 4.203 4.550 0.011 0.000 0.272 26 Y C 2.440 178.327 175.900 -0.023 0.000 1.164 26 Y CA 1.503 59.592 58.100 -0.018 0.000 1.114 26 Y CB -1.058 37.357 38.460 -0.076 0.000 0.961 26 Y HN -0.030 nan 8.280 nan 0.000 0.489 27 F N -0.346 119.347 119.950 -0.428 0.000 2.065 27 F HA -0.248 4.287 4.527 0.013 0.000 0.298 27 F C 2.408 178.096 175.800 -0.186 0.000 1.112 27 F CA 1.887 59.612 58.000 -0.458 0.000 1.212 27 F CB -1.218 37.669 39.000 -0.188 0.000 0.975 27 F HN 0.220 nan 8.300 nan 0.000 0.476 28 L N -0.270 121.061 121.223 0.180 0.000 1.963 28 L HA -0.263 4.084 4.340 0.012 0.000 0.220 28 L C 2.453 179.347 176.870 0.040 0.000 1.076 28 L CA 1.590 56.516 54.840 0.144 0.000 0.772 28 L CB -1.113 41.027 42.059 0.136 0.000 0.892 28 L HN -0.013 nan 8.230 nan 0.000 0.435 29 V N -0.145 119.782 119.914 0.021 0.000 2.222 29 V HA -0.412 3.715 4.120 0.012 0.000 0.252 29 V C 2.760 178.827 176.094 -0.045 0.000 1.060 29 V CA 2.300 64.600 62.300 0.001 0.000 1.027 29 V CB -0.723 31.125 31.823 0.042 0.000 0.644 29 V HN 0.503 nan 8.190 nan 0.000 0.448 30 K N 0.163 120.486 120.400 -0.127 0.000 2.020 30 K HA -0.211 4.116 4.320 0.012 0.000 0.212 30 K C 2.190 178.740 176.600 -0.083 0.000 1.050 30 K CA 2.076 58.269 56.287 -0.158 0.000 0.929 30 K CB -1.199 31.030 32.500 -0.451 0.000 0.714 30 K HN 0.567 nan 8.250 nan 0.000 0.443 31 G N 1.486 110.257 108.800 -0.048 0.000 2.442 31 G HA2 -0.316 3.650 3.960 0.012 0.000 0.219 31 G HA3 -0.316 3.650 3.960 0.012 0.000 0.219 31 G C 1.648 176.424 174.900 -0.207 0.000 1.141 31 G CA 1.118 46.154 45.100 -0.106 0.000 0.763 31 G HN 0.405 nan 8.290 nan 0.000 0.554 32 M N 0.138 119.645 119.600 -0.154 0.000 2.103 32 M HA -0.017 4.470 4.480 0.012 0.000 0.255 32 M C 1.207 177.442 176.300 -0.108 0.000 1.074 32 M CA 2.180 57.401 55.300 -0.132 0.000 1.090 32 M CB -0.188 32.370 32.600 -0.070 0.000 1.325 32 M HN 0.343 nan 8.290 nan 0.000 0.403 39 A N 1.864 124.863 122.820 0.297 0.000 1.948 39 A HA -0.261 4.066 4.320 0.012 0.000 0.220 39 A C 1.990 179.756 177.584 0.304 0.000 1.177 39 A CA 2.575 54.824 52.037 0.354 0.000 0.636 39 A CB -0.633 18.483 19.000 0.192 0.000 0.815 39 A HN 0.245 nan 8.150 nan 0.000 0.449 40 K N 0.035 120.544 120.400 0.182 0.000 2.044 40 K HA -0.249 4.078 4.320 0.012 0.000 0.210 40 K C 1.963 178.639 176.600 0.127 0.000 1.049 40 K CA 1.940 58.335 56.287 0.180 0.000 0.927 40 K CB -0.271 32.288 32.500 0.098 0.000 0.713 40 K HN 0.487 nan 8.250 nan 0.000 0.443 41 K N -0.149 120.198 120.400 -0.089 0.000 2.032 41 K HA -0.154 4.173 4.320 0.012 0.000 0.209 41 K C 2.184 178.547 176.600 -0.395 0.000 1.048 41 K CA 2.007 58.100 56.287 -0.324 0.000 0.927 41 K CB -0.387 31.791 32.500 -0.537 0.000 0.712 41 K HN 0.168 nan 8.250 nan 0.000 0.441 42 F N 0.664 120.587 119.950 -0.046 0.000 2.069 42 F HA -0.297 4.237 4.527 0.012 0.000 0.298 42 F C 2.638 178.338 175.800 -0.168 0.000 1.113 42 F CA 1.663 59.610 58.000 -0.089 0.000 1.214 42 F CB -1.068 37.921 39.000 -0.019 0.000 0.978 42 F HN 0.151 nan 8.300 nan 0.000 0.474 43 Y N 1.074 121.402 120.300 0.048 0.000 2.081 43 Y HA -0.283 4.275 4.550 0.014 0.000 0.280 43 Y C 2.255 178.065 175.900 -0.151 0.000 1.163 43 Y CA 0.757 58.820 58.100 -0.061 0.000 1.135 43 Y CB -1.388 37.089 38.460 0.029 0.000 0.970 43 Y HN -0.020 nan 8.280 nan 0.000 0.498 44 A N 1.866 123.978 122.820 -1.181 0.000 1.859 44 A HA -0.188 4.139 4.320 0.012 0.000 0.217 44 A C 2.226 179.511 177.584 -0.498 0.000 1.198 44 A CA 2.594 54.017 52.037 -1.023 0.000 0.629 44 A CB -1.122 17.378 19.000 -0.834 0.000 0.830 44 A HN 0.552 nan 8.150 nan 0.000 0.446 45 I N -0.452 119.883 120.570 -0.393 0.000 2.099 45 I HA -0.202 3.974 4.170 0.012 0.000 0.239 45 I C 2.657 178.602 176.117 -0.287 0.000 1.066 45 I CA 2.281 63.413 61.300 -0.281 0.000 1.324 45 I CB -2.057 35.801 38.000 -0.236 0.000 1.037 45 I HN 0.364 nan 8.210 nan 0.000 0.401 46 T N -0.252 114.090 114.554 -0.354 0.000 2.788 46 T HA -0.185 4.172 4.350 0.012 0.000 0.268 46 T C 1.995 176.406 174.700 -0.482 0.000 1.044 46 T CA 2.227 64.032 62.100 -0.492 0.000 1.139 46 T CB -0.206 68.209 68.868 -0.756 0.000 0.867 46 T HN 0.344 nan 8.240 nan 0.000 0.454 47 T N 1.676 115.974 114.554 -0.427 0.000 2.821 47 T HA 0.020 4.377 4.350 0.012 0.000 0.267 47 T C 1.880 176.513 174.700 -0.113 0.000 1.046 47 T CA 1.276 63.258 62.100 -0.195 0.000 1.139 47 T CB -0.436 68.396 68.868 -0.061 0.000 0.871 47 T HN 0.498 nan 8.240 nan 0.000 0.454 48 L N 0.881 122.008 121.223 -0.159 0.000 2.079 48 L HA -0.040 4.307 4.340 0.012 0.000 0.210 48 L C 2.454 179.282 176.870 -0.069 0.000 1.081 48 L CA 1.604 56.374 54.840 -0.117 0.000 0.752 48 L CB -0.626 41.344 42.059 -0.148 0.000 0.896 48 L HN 0.178 nan 8.230 nan 0.000 0.433 49 V N 1.123 120.994 119.914 -0.072 0.000 2.261 49 V HA -0.097 4.030 4.120 0.012 0.000 0.246 49 V C -0.100 176.016 176.094 0.037 0.000 1.047 49 V CA 2.001 64.292 62.300 -0.014 0.000 1.015 49 V CB -1.346 30.451 31.823 -0.043 0.000 0.642 49 V HN 0.397 nan 8.190 nan 0.000 0.446 50 P HA -0.081 nan 4.420 nan 0.000 0.215 50 P C 1.830 179.223 177.300 0.156 0.000 1.157 50 P CA 2.383 65.552 63.100 0.115 0.000 0.863 50 P CB -0.376 31.426 31.700 0.171 0.000 0.787 51 A N -0.399 122.487 122.820 0.108 0.000 1.858 51 A HA -0.191 4.136 4.320 0.012 0.000 0.216 51 A C 2.281 179.768 177.584 -0.161 0.000 1.190 51 A CA 1.691 53.728 52.037 -0.000 0.000 0.617 51 A CB -1.704 17.266 19.000 -0.049 0.000 0.827 51 A HN 0.094 nan 8.150 nan 0.000 0.443 52 I N -0.194 120.333 120.570 -0.072 0.000 2.163 52 I HA -0.313 3.864 4.170 0.012 0.000 0.243 52 I C 3.006 179.154 176.117 0.050 0.000 1.085 52 I CA 1.134 62.408 61.300 -0.044 0.000 1.347 52 I CB -0.408 37.592 38.000 -0.000 0.000 1.044 52 I HN 0.374 nan 8.210 nan 0.000 0.408 53 A N 1.352 124.234 122.820 0.104 0.000 1.883 53 A HA -0.280 4.047 4.320 0.012 0.000 0.217 53 A C 2.240 179.955 177.584 0.219 0.000 1.186 53 A CA 2.037 54.170 52.037 0.160 0.000 0.624 53 A CB -1.057 17.974 19.000 0.051 0.000 0.822 53 A HN 0.542 nan 8.150 nan 0.000 0.444 54 F N 1.166 121.146 119.950 0.049 0.000 2.069 54 F HA -0.139 4.398 4.527 0.017 0.000 0.298 54 F C 2.309 178.195 175.800 0.144 0.000 1.113 54 F CA 2.549 60.597 58.000 0.080 0.000 1.214 54 F CB -1.488 37.542 39.000 0.051 0.000 0.978 54 F HN 0.201 nan 8.300 nan 0.000 0.474 55 T N 0.149 114.675 114.554 -0.046 0.000 2.684 55 T HA -0.266 4.091 4.350 0.012 0.000 0.267 55 T C 2.062 176.843 174.700 0.134 0.000 1.036 55 T CA 2.164 64.231 62.100 -0.056 0.000 1.148 55 T CB -0.411 68.302 68.868 -0.259 0.000 0.863 55 T HN 0.418 nan 8.240 nan 0.000 0.436 56 M N -0.939 118.757 119.600 0.160 0.000 2.200 56 M HA 0.067 4.554 4.480 0.012 0.000 0.265 56 M C 1.812 178.257 176.300 0.242 0.000 1.066 56 M CA 1.289 56.703 55.300 0.190 0.000 1.127 56 M CB -0.208 32.509 32.600 0.196 0.000 1.379 56 M HN 0.324 nan 8.290 nan 0.000 0.420 57 Y N -0.160 120.226 120.300 0.143 0.000 2.128 57 Y HA -0.280 4.275 4.550 0.009 0.000 0.284 57 Y C 2.136 178.118 175.900 0.137 0.000 1.154 57 Y CA 1.986 60.169 58.100 0.139 0.000 1.149 57 Y CB -0.671 37.891 38.460 0.171 0.000 0.976 57 Y HN 0.203 nan 8.280 nan 0.000 0.505 58 L N -1.210 120.213 121.223 0.333 0.000 2.141 58 L HA -0.144 4.203 4.340 0.012 0.000 0.209 58 L C 2.610 179.580 176.870 0.167 0.000 1.094 58 L CA 1.791 56.777 54.840 0.243 0.000 0.763 58 L CB -0.820 41.412 42.059 0.289 0.000 0.908 58 L HN 0.155 nan 8.230 nan 0.000 0.437 59 S N -0.717 115.078 115.700 0.158 0.000 2.359 59 S HA -0.297 4.180 4.470 0.012 0.000 0.224 59 S C 2.129 176.776 174.600 0.078 0.000 1.035 59 S CA 1.982 60.252 58.200 0.116 0.000 1.018 59 S CB -0.388 62.884 63.200 0.119 0.000 0.876 59 S HN 0.585 nan 8.310 nan 0.000 0.448 60 M N 0.394 120.019 119.600 0.042 0.000 2.086 60 M HA -0.108 4.379 4.480 0.012 0.000 0.261 60 M C 2.110 178.403 176.300 -0.012 0.000 1.067 60 M CA 1.653 56.930 55.300 -0.039 0.000 1.116 60 M CB -0.357 32.164 32.600 -0.132 0.000 1.348 60 M HN 0.485 nan 8.290 nan 0.000 0.407 61 L N 0.921 122.168 121.223 0.040 0.000 2.017 61 L HA -0.163 4.184 4.340 0.012 0.000 0.208 61 L C 2.156 179.086 176.870 0.100 0.000 1.073 61 L CA 1.781 56.677 54.840 0.095 0.000 0.745 61 L CB -1.057 41.082 42.059 0.133 0.000 0.894 61 L HN 0.420 nan 8.230 nan 0.000 0.432 62 L N -0.866 120.411 121.223 0.090 0.000 2.056 62 L HA 0.270 4.617 4.340 0.012 0.000 0.207 62 L C 1.040 177.940 176.870 0.051 0.000 1.078 62 L CA 1.225 56.111 54.840 0.077 0.000 0.749 62 L CB -0.335 41.776 42.059 0.087 0.000 0.901 62 L HN 0.481 nan 8.230 nan 0.000 0.433 75 Q N 1.869 121.578 119.800 -0.153 0.000 2.049 75 Q HA -0.020 4.327 4.340 0.012 0.000 0.198 75 Q C 1.541 177.270 176.000 -0.453 0.000 0.971 75 Q CA 1.419 57.074 55.803 -0.247 0.000 0.833 75 Q CB -0.431 28.146 28.738 -0.269 0.000 0.896 75 Q HN 0.138 nan 8.270 nan 0.000 0.434 76 N N 2.550 121.035 118.700 -0.358 0.000 2.007 76 N HA -0.134 4.613 4.740 0.012 0.000 0.197 76 N C -0.845 174.393 175.510 -0.454 0.000 1.050 76 N CA 1.855 54.729 53.050 -0.294 0.000 0.856 76 N CB -1.936 36.503 38.487 -0.079 0.000 1.050 76 N HN 0.270 nan 8.380 nan 0.000 0.423 77 P HA -0.038 nan 4.420 nan 0.000 0.215 77 P C 1.794 178.205 177.300 -1.481 0.000 1.157 77 P CA 0.983 63.292 63.100 -1.319 0.000 0.868 77 P CB -0.092 31.324 31.700 -0.473 0.000 0.788 78 I N -2.464 117.690 120.570 -0.692 0.000 2.163 78 I HA -0.307 3.870 4.170 0.012 0.000 0.243 78 I C 2.394 178.220 176.117 -0.485 0.000 1.085 78 I CA 1.587 62.597 61.300 -0.484 0.000 1.347 78 I CB -0.939 36.921 38.000 -0.234 0.000 1.044 78 I HN -0.110 nan 8.210 nan 0.000 0.408 79 Y N 1.060 121.008 120.300 -0.587 0.000 2.002 79 Y HA -0.335 4.219 4.550 0.007 0.000 0.268 79 Y C 2.532 178.072 175.900 -0.600 0.000 1.177 79 Y CA 2.193 59.987 58.100 -0.510 0.000 1.111 79 Y CB -1.537 36.822 38.460 -0.168 0.000 0.952 79 Y HN 0.465 nan 8.280 nan 0.000 0.491 80 W N 0.104 121.446 121.300 0.071 0.000 2.318 80 W HA -0.215 4.477 4.660 0.054 0.000 0.313 80 W C 2.370 178.872 176.519 -0.029 0.000 1.221 80 W CA 1.475 58.934 57.345 0.190 0.000 1.266 80 W CB -1.572 28.010 29.460 0.205 0.000 1.150 80 W HN 0.046 nan 8.180 nan 0.000 0.496 81 A N 1.901 124.806 122.820 0.141 0.000 1.881 81 A HA -0.332 3.995 4.320 0.012 0.000 0.219 81 A C 2.156 179.679 177.584 -0.101 0.000 1.215 81 A CA 3.071 55.170 52.037 0.104 0.000 0.648 81 A CB -1.155 17.827 19.000 -0.031 0.000 0.832 81 A HN 0.477 nan 8.150 nan 0.000 0.455 82 R N -1.763 118.486 120.500 -0.419 0.000 2.112 82 R HA -0.247 4.100 4.340 0.012 0.000 0.242 82 R C 2.089 177.922 176.300 -0.778 0.000 1.137 82 R CA 2.041 57.667 56.100 -0.790 0.000 0.944 82 R CB -0.914 28.622 30.300 -1.272 0.000 0.857 82 R HN 0.653 nan 8.270 nan 0.000 0.435 83 Y N 0.867 120.881 120.300 -0.476 0.000 2.053 83 Y HA -0.249 4.303 4.550 0.004 0.000 0.277 83 Y C 2.743 178.638 175.900 -0.008 0.000 1.159 83 Y CA 0.956 58.964 58.100 -0.153 0.000 1.125 83 Y CB -1.170 37.288 38.460 -0.004 0.000 0.969 83 Y HN 0.168 nan 8.280 nan 0.000 0.492 84 A N 0.731 123.658 122.820 0.178 0.000 1.859 84 A HA -0.319 4.008 4.320 0.012 0.000 0.217 84 A C 2.069 179.756 177.584 0.172 0.000 1.198 84 A CA 2.466 54.579 52.037 0.127 0.000 0.629 84 A CB -1.268 17.866 19.000 0.223 0.000 0.830 84 A HN 0.579 nan 8.150 nan 0.000 0.446 85 D N -1.775 118.758 120.400 0.223 0.000 2.106 85 D HA -0.251 4.396 4.640 0.012 0.000 0.191 85 D C 1.643 178.154 176.300 0.353 0.000 0.997 85 D CA 1.664 55.849 54.000 0.308 0.000 0.834 85 D CB -0.638 40.319 40.800 0.263 0.000 0.956 85 D HN 0.500 nan 8.370 nan 0.000 0.448 86 W N 0.960 122.305 121.300 0.074 0.000 2.302 86 W HA -0.156 4.508 4.660 0.006 0.000 0.320 86 W C 2.541 179.040 176.519 -0.034 0.000 1.241 86 W CA 1.603 58.944 57.345 -0.007 0.000 1.264 86 W CB -1.592 27.795 29.460 -0.122 0.000 1.154 86 W HN 0.227 nan 8.180 nan 0.000 0.483 87 L N 0.117 121.434 121.223 0.156 0.000 1.980 87 L HA -0.316 4.031 4.340 0.012 0.000 0.232 87 L C 2.315 179.130 176.870 -0.090 0.000 1.092 87 L CA 2.644 57.407 54.840 -0.128 0.000 0.808 87 L CB -1.767 40.034 42.059 -0.429 0.000 0.908 87 L HN -0.067 nan 8.230 nan 0.000 0.442 88 F N 0.288 120.306 119.950 0.113 0.000 2.065 88 F HA -0.223 4.275 4.527 -0.047 0.000 0.298 88 F C 2.956 178.805 175.800 0.082 0.000 1.112 88 F CA 1.988 60.036 58.000 0.079 0.000 1.212 88 F CB -1.750 37.289 39.000 0.064 0.000 0.975 88 F HN 0.371 nan 8.300 nan 0.000 0.476 89 T N -1.135 113.593 114.554 0.289 0.000 2.833 89 T HA -0.154 4.203 4.350 0.012 0.000 0.269 89 T C 1.969 176.778 174.700 0.183 0.000 1.054 89 T CA 2.035 64.261 62.100 0.209 0.000 1.135 89 T CB -0.506 68.501 68.868 0.231 0.000 0.869 89 T HN 0.291 nan 8.240 nan 0.000 0.466 90 T N 2.753 117.424 114.554 0.195 0.000 2.622 90 T HA -0.065 4.292 4.350 0.012 0.000 0.266 90 T C -0.481 174.335 174.700 0.193 0.000 1.047 90 T CA 1.767 64.007 62.100 0.233 0.000 1.159 90 T CB -1.273 67.683 68.868 0.146 0.000 0.863 90 T HN 0.490 nan 8.240 nan 0.000 0.422 91 P HA -0.023 nan 4.420 nan 0.000 0.216 91 P C 1.530 178.866 177.300 0.059 0.000 1.153 91 P CA 0.903 64.056 63.100 0.089 0.000 0.848 91 P CB -0.206 31.538 31.700 0.073 0.000 0.787 92 L N -0.955 120.305 121.223 0.061 0.000 1.971 92 L HA -0.188 4.159 4.340 0.012 0.000 0.215 92 L C 2.793 179.642 176.870 -0.035 0.000 1.072 92 L CA 1.700 56.543 54.840 0.005 0.000 0.758 92 L CB -2.160 39.911 42.059 0.019 0.000 0.889 92 L HN -0.106 nan 8.230 nan 0.000 0.433 93 L N -1.417 119.800 121.223 -0.011 0.000 1.990 93 L HA -0.246 4.101 4.340 0.012 0.000 0.213 93 L C 2.385 179.240 176.870 -0.024 0.000 1.072 93 L CA 1.520 56.318 54.840 -0.071 0.000 0.755 93 L CB -0.748 41.358 42.059 0.078 0.000 0.889 93 L HN 0.213 nan 8.230 nan 0.000 0.432 94 L N -0.913 120.335 121.223 0.041 0.000 2.046 94 L HA -0.203 4.144 4.340 0.012 0.000 0.208 94 L C 2.488 179.352 176.870 -0.009 0.000 1.077 94 L CA 1.835 56.690 54.840 0.026 0.000 0.747 94 L CB -0.928 41.171 42.059 0.067 0.000 0.896 94 L HN 0.361 nan 8.230 nan 0.000 0.432 95 L N 0.062 121.276 121.223 -0.016 0.000 1.989 95 L HA -0.245 4.102 4.340 0.012 0.000 0.211 95 L C 2.387 179.230 176.870 -0.045 0.000 1.071 95 L CA 2.218 57.036 54.840 -0.037 0.000 0.749 95 L CB -0.909 41.126 42.059 -0.040 0.000 0.890 95 L HN 0.298 nan 8.230 nan 0.000 0.431 96 D N -0.388 119.978 120.400 -0.056 0.000 2.126 96 D HA -0.264 4.382 4.640 0.012 0.000 0.190 96 D C 2.210 178.536 176.300 0.044 0.000 1.001 96 D CA 2.161 56.137 54.000 -0.041 0.000 0.841 96 D CB -0.170 40.545 40.800 -0.141 0.000 0.949 96 D HN 0.380 nan 8.370 nan 0.000 0.446 97 L N 1.028 122.267 121.223 0.027 0.000 2.012 97 L HA -0.106 4.241 4.340 0.012 0.000 0.210 97 L C 2.347 179.172 176.870 -0.075 0.000 1.073 97 L CA 2.617 57.488 54.840 0.051 0.000 0.748 97 L CB -1.112 40.988 42.059 0.068 0.000 0.891 97 L HN 0.073 nan 8.230 nan 0.000 0.431 98 A N -0.848 121.925 122.820 -0.078 0.000 1.968 98 A HA -0.135 4.191 4.320 0.012 0.000 0.217 98 A C 2.235 179.771 177.584 -0.079 0.000 1.169 98 A CA 1.409 53.377 52.037 -0.115 0.000 0.638 98 A CB -0.971 17.977 19.000 -0.086 0.000 0.812 98 A HN 0.522 nan 8.150 nan 0.000 0.446 99 L N -0.666 120.540 121.223 -0.029 0.000 2.021 99 L HA -0.155 4.191 4.340 0.012 0.000 0.215 99 L C 1.695 178.607 176.870 0.071 0.000 1.074 99 L CA 1.757 56.590 54.840 -0.011 0.000 0.760 99 L CB -0.445 41.584 42.059 -0.049 0.000 0.889 99 L HN 0.313 nan 8.230 nan 0.000 0.433 100 L N -0.514 120.828 121.223 0.197 0.000 2.747 100 L HA 0.419 4.766 4.340 0.012 0.000 0.248 100 L C 0.122 177.158 176.870 0.277 0.000 1.191 100 L CA 0.777 55.851 54.840 0.390 0.000 1.003 100 L CB -1.167 41.315 42.059 0.704 0.000 1.235 100 L HN 0.231 nan 8.230 nan 0.000 0.426 107 T N 3.373 117.897 114.554 -0.051 0.000 2.522 107 T HA -0.304 4.053 4.350 0.012 0.000 0.253 107 T C 2.367 177.005 174.700 -0.103 0.000 1.218 107 T CA 2.271 64.311 62.100 -0.099 0.000 1.155 107 T CB -0.439 68.373 68.868 -0.093 0.000 0.855 107 T HN 0.240 nan 8.240 nan 0.000 0.435 108 I N 2.128 122.657 120.570 -0.068 0.000 2.074 108 I HA -0.232 3.945 4.170 0.012 0.000 0.238 108 I C 2.572 178.671 176.117 -0.031 0.000 1.037 108 I CA 1.890 63.163 61.300 -0.046 0.000 1.301 108 I CB -2.035 35.944 38.000 -0.036 0.000 1.016 108 I HN 0.345 nan 8.210 nan 0.000 0.400 109 L N 0.788 121.999 121.223 -0.021 0.000 2.042 109 L HA -0.124 4.223 4.340 0.012 0.000 0.210 109 L C 2.933 179.802 176.870 -0.002 0.000 1.076 109 L CA 1.553 56.389 54.840 -0.006 0.000 0.749 109 L CB -1.289 40.771 42.059 0.001 0.000 0.893 109 L HN 0.231 nan 8.230 nan 0.000 0.432 110 A N 1.178 123.989 122.820 -0.014 0.000 1.869 110 A HA -0.239 4.088 4.320 0.012 0.000 0.218 110 A C 2.738 180.324 177.584 0.003 0.000 1.203 110 A CA 3.403 55.439 52.037 -0.002 0.000 0.638 110 A CB -1.421 17.539 19.000 -0.068 0.000 0.831 110 A HN 0.364 nan 8.150 nan 0.000 0.450 111 L N -0.747 120.458 121.223 -0.031 0.000 2.013 111 L HA -0.141 4.206 4.340 0.012 0.000 0.212 111 L C 2.816 179.699 176.870 0.022 0.000 1.073 111 L CA 2.946 57.790 54.840 0.007 0.000 0.753 111 L CB -2.092 39.971 42.059 0.007 0.000 0.890 111 L HN 0.394 nan 8.230 nan 0.000 0.432 112 V N 0.562 120.483 119.914 0.012 0.000 2.427 112 V HA -0.138 3.989 4.120 0.012 0.000 0.248 112 V C 3.002 179.085 176.094 -0.018 0.000 1.051 112 V CA 1.661 63.960 62.300 -0.003 0.000 1.048 112 V CB -1.657 30.168 31.823 0.003 0.000 0.666 112 V HN 0.740 nan 8.190 nan 0.000 0.456 113 G N 0.155 108.955 108.800 0.001 0.000 2.491 113 G HA2 -0.283 3.684 3.960 0.012 0.000 0.218 113 G HA3 -0.283 3.684 3.960 0.012 0.000 0.218 113 G C 1.809 176.709 174.900 0.000 0.000 1.180 113 G CA 1.444 46.548 45.100 0.007 0.000 0.774 113 G HN 0.617 nan 8.290 nan 0.000 0.562 114 A N 1.024 123.855 122.820 0.018 0.000 1.869 114 A HA -0.228 4.099 4.320 0.012 0.000 0.218 114 A C 2.104 179.659 177.584 -0.048 0.000 1.203 114 A CA 2.566 54.611 52.037 0.013 0.000 0.638 114 A CB -0.959 18.060 19.000 0.032 0.000 0.831 114 A HN 0.389 nan 8.150 nan 0.000 0.450 115 D N -1.124 119.231 120.400 -0.076 0.000 2.116 115 D HA -0.067 4.580 4.640 0.012 0.000 0.193 115 D C 2.037 178.262 176.300 -0.126 0.000 0.998 115 D CA 1.818 55.740 54.000 -0.130 0.000 0.836 115 D CB -0.481 40.250 40.800 -0.115 0.000 0.951 115 D HN 0.366 nan 8.370 nan 0.000 0.449 116 G N 0.155 108.887 108.800 -0.113 0.000 2.418 116 G HA2 -0.212 3.755 3.960 0.012 0.000 0.217 116 G HA3 -0.212 3.755 3.960 0.012 0.000 0.217 116 G C 1.781 176.575 174.900 -0.176 0.000 1.158 116 G CA 0.767 45.784 45.100 -0.138 0.000 0.771 116 G HN 0.333 nan 8.290 nan 0.000 0.545 117 I N 0.576 121.067 120.570 -0.132 0.000 2.091 117 I HA -0.297 3.880 4.170 0.012 0.000 0.239 117 I C 2.995 178.969 176.117 -0.237 0.000 1.061 117 I CA 1.617 62.826 61.300 -0.152 0.000 1.317 117 I CB -0.307 37.718 38.000 0.041 0.000 1.031 117 I HN 0.181 nan 8.210 nan 0.000 0.401 118 M N 0.167 119.680 119.600 -0.144 0.000 2.088 118 M HA -0.296 4.191 4.480 0.012 0.000 0.256 118 M C 2.477 178.623 176.300 -0.256 0.000 1.071 118 M CA 2.132 57.347 55.300 -0.142 0.000 1.097 118 M CB -0.701 31.828 32.600 -0.118 0.000 1.315 118 M HN 0.345 nan 8.290 nan 0.000 0.406 119 I N 0.233 120.638 120.570 -0.275 0.000 2.226 119 I HA -0.182 3.995 4.170 0.012 0.000 0.245 119 I C 2.262 178.084 176.117 -0.492 0.000 1.100 119 I CA 1.878 62.912 61.300 -0.443 0.000 1.374 119 I CB -0.628 37.232 38.000 -0.234 0.000 1.057 119 I HN 0.319 nan 8.210 nan 0.000 0.413 120 G N 0.557 109.092 108.800 -0.443 0.000 2.553 120 G HA2 -0.440 3.527 3.960 0.012 0.000 0.218 120 G HA3 -0.440 3.527 3.960 0.012 0.000 0.218 120 G C 1.665 176.215 174.900 -0.583 0.000 1.195 120 G CA 2.071 46.847 45.100 -0.541 0.000 0.779 120 G HN 0.548 nan 8.290 nan 0.000 0.577 121 T N -0.283 113.895 114.554 -0.627 0.000 2.580 121 T HA -0.056 4.301 4.350 0.012 0.000 0.265 121 T C 2.462 177.066 174.700 -0.161 0.000 1.063 121 T CA 2.397 64.283 62.100 -0.357 0.000 1.170 121 T CB -1.193 67.621 68.868 -0.091 0.000 0.863 121 T HN 0.399 nan 8.240 nan 0.000 0.418 122 G N 1.413 110.084 108.800 -0.215 0.000 2.446 122 G HA2 -0.105 3.862 3.960 0.012 0.000 0.217 122 G HA3 -0.105 3.862 3.960 0.012 0.000 0.217 122 G C 1.582 176.679 174.900 0.328 0.000 1.168 122 G CA 1.093 46.276 45.100 0.139 0.000 0.771 122 G HN 0.530 nan 8.290 nan 0.000 0.551 123 L N 0.428 121.644 121.223 -0.011 0.000 2.027 123 L HA 0.033 4.380 4.340 0.012 0.000 0.206 123 L C 2.955 179.880 176.870 0.092 0.000 1.074 123 L CA 1.308 56.227 54.840 0.133 0.000 0.745 123 L CB -0.552 41.523 42.059 0.027 0.000 0.898 123 L HN 0.082 nan 8.230 nan 0.000 0.433 124 V N 0.150 120.051 119.914 -0.021 0.000 2.252 124 V HA -0.310 3.817 4.120 0.012 0.000 0.249 124 V C 2.537 178.694 176.094 0.105 0.000 1.056 124 V CA 2.093 64.394 62.300 0.002 0.000 1.022 124 V CB -1.487 30.280 31.823 -0.093 0.000 0.641 124 V HN 0.676 nan 8.190 nan 0.000 0.445 125 G N -0.810 108.090 108.800 0.166 0.000 2.587 125 G HA2 -0.263 3.704 3.960 0.012 0.000 0.217 125 G HA3 -0.263 3.704 3.960 0.012 0.000 0.217 125 G C 1.696 176.734 174.900 0.229 0.000 1.240 125 G CA 1.304 46.552 45.100 0.247 0.000 0.794 125 G HN 0.674 nan 8.290 nan 0.000 0.580 126 A N -0.443 122.526 122.820 0.249 0.000 1.975 126 A HA 0.327 4.654 4.320 0.012 0.000 0.215 126 A C 2.391 179.971 177.584 -0.006 0.000 1.170 126 A CA 0.742 52.822 52.037 0.072 0.000 0.656 126 A CB -0.178 18.788 19.000 -0.056 0.000 0.821 126 A HN 0.297 nan 8.150 nan 0.000 0.449 127 L N -0.741 120.502 121.223 0.033 0.000 2.023 127 L HA 0.133 4.480 4.340 0.012 0.000 0.205 127 L C 1.507 178.406 176.870 0.048 0.000 1.073 127 L CA 2.250 57.117 54.840 0.043 0.000 0.745 127 L CB -1.584 40.552 42.059 0.128 0.000 0.900 127 L HN 0.646 nan 8.230 nan 0.000 0.435 138 W N 2.642 123.995 121.300 0.088 0.000 2.308 138 W HA -0.183 4.481 4.660 0.007 0.000 0.301 138 W C 1.988 178.498 176.519 -0.015 0.000 1.220 138 W CA 3.830 61.142 57.345 -0.055 0.000 1.240 138 W CB -0.898 28.433 29.460 -0.217 0.000 1.142 138 W HN -0.016 nan 8.180 nan 0.000 0.521 139 A N 1.127 123.803 122.820 -0.240 0.000 1.894 139 A HA -0.347 3.980 4.320 0.012 0.000 0.220 139 A C 2.245 179.600 177.584 -0.382 0.000 1.237 139 A CA 2.615 54.396 52.037 -0.427 0.000 0.660 139 A CB -1.449 17.423 19.000 -0.213 0.000 0.835 139 A HN 0.571 nan 8.150 nan 0.000 0.461 140 I N -0.202 120.245 120.570 -0.204 0.000 2.286 140 I HA -0.225 3.952 4.170 0.012 0.000 0.248 140 I C 2.334 178.388 176.117 -0.105 0.000 1.115 140 I CA 1.934 63.160 61.300 -0.124 0.000 1.392 140 I CB -0.284 37.690 38.000 -0.044 0.000 1.065 140 I HN 0.383 nan 8.210 nan 0.000 0.418 141 S N 0.882 116.518 115.700 -0.106 0.000 2.359 141 S HA -0.239 4.238 4.470 0.012 0.000 0.223 141 S C 1.837 176.343 174.600 -0.155 0.000 1.039 141 S CA 2.336 60.481 58.200 -0.092 0.000 1.042 141 S CB -1.077 62.099 63.200 -0.039 0.000 0.915 141 S HN 0.614 nan 8.310 nan 0.000 0.439 142 T N 2.473 116.809 114.554 -0.363 0.000 2.759 142 T HA -0.042 4.315 4.350 0.012 0.000 0.269 142 T C 2.096 176.706 174.700 -0.150 0.000 1.042 142 T CA 1.161 63.082 62.100 -0.297 0.000 1.140 142 T CB -0.722 67.779 68.868 -0.611 0.000 0.864 142 T HN 0.483 nan 8.240 nan 0.000 0.455 143 A N 2.100 124.820 122.820 -0.166 0.000 1.865 143 A HA 0.108 4.435 4.320 0.012 0.000 0.217 143 A C 2.799 180.388 177.584 0.008 0.000 1.191 143 A CA 2.140 54.123 52.037 -0.091 0.000 0.623 143 A CB -1.440 17.496 19.000 -0.106 0.000 0.826 143 A HN 0.592 nan 8.150 nan 0.000 0.444 144 A N -0.862 121.979 122.820 0.035 0.000 1.908 144 A HA -0.189 4.138 4.320 0.012 0.000 0.218 144 A C 2.308 180.000 177.584 0.179 0.000 1.181 144 A CA 2.069 54.186 52.037 0.133 0.000 0.627 144 A CB -0.579 18.471 19.000 0.083 0.000 0.818 144 A HN 0.641 nan 8.150 nan 0.000 0.445 145 M N -0.789 118.880 119.600 0.115 0.000 2.108 145 M HA -0.134 4.353 4.480 0.012 0.000 0.261 145 M C 2.045 178.486 176.300 0.235 0.000 1.066 145 M CA 1.695 57.104 55.300 0.182 0.000 1.107 145 M CB -0.184 32.495 32.600 0.132 0.000 1.356 145 M HN 0.402 nan 8.290 nan 0.000 0.406 146 L N 0.000 121.330 121.223 0.178 0.000 2.042 146 L HA -0.279 4.068 4.340 0.012 0.000 0.210 146 L C 2.153 179.221 176.870 0.330 0.000 1.076 146 L CA 2.059 57.008 54.840 0.183 0.000 0.749 146 L CB -1.507 40.604 42.059 0.087 0.000 0.893 146 L HN 0.479 nan 8.230 nan 0.000 0.432 147 Y N 0.286 120.696 120.300 0.184 0.000 2.053 147 Y HA -0.352 4.204 4.550 0.011 0.000 0.277 147 Y C 2.701 178.759 175.900 0.264 0.000 1.159 147 Y CA 1.947 60.220 58.100 0.290 0.000 1.125 147 Y CB 0.041 38.616 38.460 0.193 0.000 0.969 147 Y HN 0.179 nan 8.280 nan 0.000 0.492 148 I N -0.256 120.465 120.570 0.251 0.000 2.127 148 I HA -0.376 3.801 4.170 0.012 0.000 0.241 148 I C 2.315 178.481 176.117 0.081 0.000 1.075 148 I CA 1.184 62.545 61.300 0.101 0.000 1.334 148 I CB -0.623 37.508 38.000 0.220 0.000 1.040 148 I HN 0.246 nan 8.210 nan 0.000 0.405 149 L N 0.168 121.465 121.223 0.124 0.000 1.989 149 L HA -0.271 4.076 4.340 0.012 0.000 0.211 149 L C 2.637 179.515 176.870 0.014 0.000 1.071 149 L CA 1.993 56.833 54.840 -0.000 0.000 0.749 149 L CB -0.872 41.204 42.059 0.029 0.000 0.890 149 L HN 0.375 nan 8.230 nan 0.000 0.431 150 Y N -1.605 118.749 120.300 0.090 0.000 2.242 150 Y HA -0.176 4.380 4.550 0.010 0.000 0.291 150 Y C 2.176 178.242 175.900 0.277 0.000 1.137 150 Y CA 1.785 60.012 58.100 0.212 0.000 1.181 150 Y CB -0.571 38.015 38.460 0.210 0.000 0.989 150 Y HN -0.044 nan 8.280 nan 0.000 0.527 151 V N 0.498 120.322 119.914 -0.149 0.000 2.343 151 V HA -0.285 3.842 4.120 0.012 0.000 0.247 151 V C 2.426 178.507 176.094 -0.021 0.000 1.051 151 V CA 1.757 63.944 62.300 -0.188 0.000 1.036 151 V CB -0.780 30.938 31.823 -0.175 0.000 0.654 151 V HN 0.431 nan 8.190 nan 0.000 0.451 152 L N -1.207 120.015 121.223 -0.002 0.000 1.971 152 L HA -0.199 4.148 4.340 0.012 0.000 0.215 152 L C 2.242 179.216 176.870 0.174 0.000 1.072 152 L CA 2.148 57.001 54.840 0.023 0.000 0.758 152 L CB -0.879 41.145 42.059 -0.057 0.000 0.889 152 L HN 0.199 nan 8.230 nan 0.000 0.433 153 F N -1.216 118.764 119.950 0.050 0.000 2.043 153 F HA -0.329 4.206 4.527 0.013 0.000 0.297 153 F C 2.504 178.362 175.800 0.097 0.000 1.118 153 F CA 1.414 59.456 58.000 0.069 0.000 1.202 153 F CB -1.085 37.935 39.000 0.035 0.000 0.965 153 F HN 0.042 nan 8.300 nan 0.000 0.482 154 F N 0.511 120.518 119.950 0.095 0.000 2.102 154 F HA -0.059 4.475 4.527 0.011 0.000 0.298 154 F C 2.582 178.362 175.800 -0.033 0.000 1.105 154 F CA 1.172 59.149 58.000 -0.038 0.000 1.239 154 F CB -1.382 37.513 39.000 -0.175 0.000 0.991 154 F HN -0.017 nan 8.300 nan 0.000 0.474 155 G N -0.518 108.379 108.800 0.160 0.000 2.586 155 G HA2 -0.376 3.591 3.960 0.012 0.000 0.218 155 G HA3 -0.376 3.591 3.960 0.012 0.000 0.218 155 G C 1.817 176.762 174.900 0.074 0.000 1.216 155 G CA 1.043 46.171 45.100 0.046 0.000 0.786 155 G HN 0.438 nan 8.290 nan 0.000 0.583 156 F N 1.630 121.565 119.950 -0.024 0.000 2.113 156 F HA -0.070 4.464 4.527 0.011 0.000 0.297 156 F C 2.918 178.773 175.800 0.093 0.000 1.103 156 F CA 1.975 59.974 58.000 -0.001 0.000 1.248 156 F CB -0.376 38.670 39.000 0.077 0.000 0.999 156 F HN 0.151 nan 8.300 nan 0.000 0.475 157 T N 0.365 114.754 114.554 -0.276 0.000 2.592 157 T HA -0.068 4.288 4.350 0.012 0.000 0.267 157 T C 0.956 175.512 174.700 -0.240 0.000 1.060 157 T CA 1.651 63.519 62.100 -0.387 0.000 1.167 157 T CB -0.932 67.852 68.868 -0.140 0.000 0.863 157 T HN 0.630 nan 8.240 nan 0.000 0.431 167 V N 0.520 120.268 119.914 -0.277 0.000 2.295 167 V HA -0.084 4.043 4.120 0.012 0.000 0.246 167 V C 2.542 178.133 176.094 -0.837 0.000 1.049 167 V CA 1.896 63.863 62.300 -0.555 0.000 1.024 167 V CB -1.102 30.515 31.823 -0.343 0.000 0.648 167 V HN 0.334 nan 8.190 nan 0.000 0.447 168 A N 0.616 123.242 122.820 -0.322 0.000 1.873 168 A HA -0.277 4.050 4.320 0.012 0.000 0.218 168 A C 2.634 180.076 177.584 -0.236 0.000 1.193 168 A CA 3.121 55.148 52.037 -0.017 0.000 0.629 168 A CB -1.371 17.794 19.000 0.276 0.000 0.826 168 A HN 0.737 nan 8.150 nan 0.000 0.447 169 S N -1.058 114.542 115.700 -0.166 0.000 2.369 169 S HA -0.239 4.238 4.470 0.012 0.000 0.225 169 S C 2.086 176.535 174.600 -0.252 0.000 1.043 169 S CA 2.692 60.809 58.200 -0.138 0.000 1.074 169 S CB -1.008 62.127 63.200 -0.108 0.000 0.962 169 S HN 0.641 nan 8.310 nan 0.000 0.433 170 T N 1.981 116.312 114.554 -0.372 0.000 2.565 170 T HA -0.153 4.203 4.350 0.012 0.000 0.265 170 T C 1.490 175.980 174.700 -0.349 0.000 1.082 170 T CA 2.130 64.006 62.100 -0.373 0.000 1.173 170 T CB -0.853 67.730 68.868 -0.475 0.000 0.864 170 T HN 0.490 nan 8.240 nan 0.000 0.425 171 F N 1.428 121.075 119.950 -0.505 0.000 2.134 171 F HA 0.064 4.598 4.527 0.012 0.000 0.299 171 F C 2.356 177.754 175.800 -0.670 0.000 1.097 171 F CA 0.361 57.922 58.000 -0.732 0.000 1.264 171 F CB -0.986 37.242 39.000 -1.286 0.000 1.001 171 F HN 0.092 nan 8.300 nan 0.000 0.479 172 K N 0.501 120.571 120.400 -0.550 0.000 1.987 172 K HA -0.191 4.136 4.320 0.012 0.000 0.216 172 K C 2.302 178.907 176.600 0.008 0.000 1.051 172 K CA 1.802 58.101 56.287 0.021 0.000 0.942 172 K CB -0.822 31.797 32.500 0.198 0.000 0.722 172 K HN 0.117 nan 8.250 nan 0.000 0.444 173 V N 1.357 121.236 119.914 -0.058 0.000 2.332 173 V HA -0.250 3.877 4.120 0.012 0.000 0.248 173 V C 2.076 178.106 176.094 -0.108 0.000 1.055 173 V CA 1.796 64.057 62.300 -0.065 0.000 1.038 173 V CB -0.283 31.496 31.823 -0.073 0.000 0.651 173 V HN 0.430 nan 8.190 nan 0.000 0.450 174 L N 0.612 121.763 121.223 -0.119 0.000 1.978 174 L HA -0.291 4.055 4.340 0.012 0.000 0.218 174 L C 2.903 179.662 176.870 -0.186 0.000 1.075 174 L CA 2.802 57.544 54.840 -0.164 0.000 0.767 174 L CB -0.624 41.439 42.059 0.006 0.000 0.890 174 L HN 0.523 nan 8.230 nan 0.000 0.434 175 R N 0.618 121.063 120.500 -0.091 0.000 2.112 175 R HA -0.256 4.091 4.340 0.012 0.000 0.242 175 R C 1.863 178.061 176.300 -0.170 0.000 1.137 175 R CA 2.382 58.418 56.100 -0.106 0.000 0.944 175 R CB -1.162 29.158 30.300 0.034 0.000 0.857 175 R HN 0.660 nan 8.270 nan 0.000 0.435 176 N N 0.844 119.484 118.700 -0.101 0.000 2.142 176 N HA -0.133 4.614 4.740 0.012 0.000 0.186 176 N C 1.993 177.414 175.510 -0.148 0.000 1.023 176 N CA 1.597 54.590 53.050 -0.094 0.000 0.852 176 N CB -0.621 37.855 38.487 -0.019 0.000 0.998 176 N HN 0.167 nan 8.380 nan 0.000 0.424 177 V N 2.051 121.852 119.914 -0.189 0.000 2.231 177 V HA -0.271 3.856 4.120 0.012 0.000 0.248 177 V C 2.635 178.544 176.094 -0.308 0.000 1.054 177 V CA 2.547 64.696 62.300 -0.251 0.000 1.015 177 V CB -1.179 30.446 31.823 -0.330 0.000 0.638 177 V HN 0.451 nan 8.190 nan 0.000 0.444 178 T N 0.037 114.350 114.554 -0.402 0.000 2.684 178 T HA -0.200 4.157 4.350 0.012 0.000 0.267 178 T C 1.873 176.321 174.700 -0.419 0.000 1.036 178 T CA 1.781 63.576 62.100 -0.510 0.000 1.148 178 T CB -0.479 68.051 68.868 -0.563 0.000 0.863 178 T HN 0.298 nan 8.240 nan 0.000 0.436 179 V N 1.539 121.279 119.914 -0.290 0.000 2.219 179 V HA -0.201 3.926 4.120 0.012 0.000 0.248 179 V C 2.745 178.798 176.094 -0.068 0.000 1.053 179 V CA 1.794 63.993 62.300 -0.167 0.000 1.009 179 V CB -1.113 30.602 31.823 -0.181 0.000 0.636 179 V HN 0.336 nan 8.190 nan 0.000 0.445 180 V N -0.545 119.319 119.914 -0.082 0.000 2.295 180 V HA -0.218 3.909 4.120 0.012 0.000 0.246 180 V C 2.424 178.492 176.094 -0.043 0.000 1.049 180 V CA 1.505 63.780 62.300 -0.041 0.000 1.024 180 V CB -0.674 31.121 31.823 -0.046 0.000 0.648 180 V HN 0.358 nan 8.190 nan 0.000 0.447 181 L N -1.094 120.075 121.223 -0.091 0.000 1.956 181 L HA -0.207 4.140 4.340 0.012 0.000 0.216 181 L C 2.490 179.319 176.870 -0.068 0.000 1.073 181 L CA 2.513 57.296 54.840 -0.094 0.000 0.762 181 L CB -1.253 40.724 42.059 -0.137 0.000 0.889 181 L HN 0.448 nan 8.230 nan 0.000 0.433 182 W N 0.022 121.215 121.300 -0.178 0.000 2.350 182 W HA -0.174 4.495 4.660 0.015 0.000 0.289 182 W C 3.056 179.501 176.519 -0.125 0.000 1.215 182 W CA 1.233 58.495 57.345 -0.138 0.000 1.236 182 W CB -1.469 28.033 29.460 0.070 0.000 1.130 182 W HN 0.220 nan 8.180 nan 0.000 0.541 183 S N 0.206 115.998 115.700 0.153 0.000 2.392 183 S HA -0.269 4.208 4.470 0.012 0.000 0.232 183 S C 2.061 176.721 174.600 0.099 0.000 1.041 183 S CA 2.101 60.380 58.200 0.133 0.000 1.026 183 S CB -0.493 62.765 63.200 0.098 0.000 0.845 183 S HN 0.165 nan 8.310 nan 0.000 0.465 184 A N 0.013 122.827 122.820 -0.009 0.000 1.940 184 A HA -0.079 4.248 4.320 0.012 0.000 0.219 184 A C 1.770 179.471 177.584 0.195 0.000 1.176 184 A CA 1.681 53.741 52.037 0.038 0.000 0.631 184 A CB -1.113 17.879 19.000 -0.012 0.000 0.814 184 A HN 0.759 nan 8.150 nan 0.000 0.446 185 Y N 0.451 120.899 120.300 0.248 0.000 1.993 185 Y HA -0.233 4.328 4.550 0.019 0.000 0.267 185 Y C 0.244 176.360 175.900 0.361 0.000 1.155 185 Y CA 1.771 60.020 58.100 0.248 0.000 1.105 185 Y CB -1.448 36.903 38.460 -0.182 0.000 0.960 185 Y HN 0.327 nan 8.280 nan 0.000 0.486 186 P HA -0.130 nan 4.420 nan 0.000 0.216 186 P C 1.759 179.180 177.300 0.203 0.000 1.153 186 P CA 1.550 64.849 63.100 0.332 0.000 0.848 186 P CB -0.158 31.915 31.700 0.621 0.000 0.787 187 V N 0.361 120.420 119.914 0.242 0.000 2.233 187 V HA -0.218 3.909 4.120 0.012 0.000 0.247 187 V C 2.803 178.976 176.094 0.132 0.000 1.050 187 V CA 1.991 64.390 62.300 0.165 0.000 1.010 187 V CB -1.202 30.709 31.823 0.145 0.000 0.637 187 V HN -0.065 nan 8.190 nan 0.000 0.444 188 V N -1.758 118.269 119.914 0.188 0.000 2.295 188 V HA -0.292 3.835 4.120 0.012 0.000 0.246 188 V C 1.969 178.088 176.094 0.041 0.000 1.049 188 V CA 2.287 64.640 62.300 0.089 0.000 1.024 188 V CB -0.748 31.146 31.823 0.118 0.000 0.648 188 V HN 0.724 nan 8.190 nan 0.000 0.447 189 W N -0.000 121.336 121.300 0.060 0.000 2.298 189 W HA -0.311 4.353 4.660 0.007 0.000 0.328 189 W C 2.343 178.772 176.519 -0.149 0.000 1.259 189 W CA 2.191 59.525 57.345 -0.018 0.000 1.251 189 W CB -0.494 28.949 29.460 -0.029 0.000 1.161 189 W HN 0.130 nan 8.180 nan 0.000 0.466 190 L N 0.179 121.489 121.223 0.144 0.000 2.042 190 L HA -0.227 4.120 4.340 0.012 0.000 0.210 190 L C 2.298 179.165 176.870 -0.006 0.000 1.076 190 L CA 1.765 56.616 54.840 0.019 0.000 0.749 190 L CB -1.062 40.917 42.059 -0.133 0.000 0.893 190 L HN 0.077 nan 8.230 nan 0.000 0.432 191 I N -1.169 119.390 120.570 -0.019 0.000 2.094 191 I HA -0.271 3.906 4.170 0.012 0.000 0.236 191 I C 1.243 177.305 176.117 -0.093 0.000 1.016 191 I CA 1.739 63.009 61.300 -0.050 0.000 1.294 191 I CB -0.615 37.350 38.000 -0.059 0.000 1.006 191 I HN 0.451 nan 8.210 nan 0.000 0.397 203 I N 2.125 122.441 120.570 -0.423 0.000 2.233 203 I HA -0.126 4.051 4.170 0.012 0.000 0.243 203 I C 2.607 178.488 176.117 -0.394 0.000 1.093 203 I CA 1.601 62.677 61.300 -0.373 0.000 1.380 203 I CB -0.087 37.761 38.000 -0.254 0.000 1.067 203 I HN 0.318 nan 8.210 nan 0.000 0.413 204 E N -0.038 119.905 120.200 -0.428 0.000 2.048 204 E HA -0.304 4.053 4.350 0.012 0.000 0.202 204 E C 1.983 178.232 176.600 -0.584 0.000 1.021 204 E CA 2.642 58.684 56.400 -0.597 0.000 0.825 204 E CB -0.122 29.225 29.700 -0.588 0.000 0.756 204 E HN 0.469 nan 8.360 nan 0.000 0.454 205 T N 1.839 116.151 114.554 -0.404 0.000 2.708 205 T HA -0.172 4.185 4.350 0.012 0.000 0.266 205 T C 1.901 176.528 174.700 -0.122 0.000 1.037 205 T CA 1.218 63.178 62.100 -0.233 0.000 1.146 205 T CB -0.427 68.319 68.868 -0.204 0.000 0.865 205 T HN 0.225 nan 8.240 nan 0.000 0.435 206 L N 0.586 121.610 121.223 -0.332 0.000 1.957 206 L HA -0.196 4.151 4.340 0.012 0.000 0.228 206 L C 2.359 179.298 176.870 0.115 0.000 1.086 206 L CA 1.684 56.361 54.840 -0.271 0.000 0.796 206 L CB -0.594 41.113 42.059 -0.587 0.000 0.900 206 L HN 0.147 nan 8.230 nan 0.000 0.439 207 L N -0.438 120.806 121.223 0.034 0.000 1.997 207 L HA -0.297 4.049 4.340 0.012 0.000 0.216 207 L C 2.316 179.385 176.870 0.332 0.000 1.074 207 L CA 2.102 57.022 54.840 0.133 0.000 0.763 207 L CB -1.003 41.062 42.059 0.010 0.000 0.890 207 L HN 0.324 nan 8.230 nan 0.000 0.434 208 F N -1.434 118.599 119.950 0.138 0.000 2.095 208 F HA -0.404 4.130 4.527 0.012 0.000 0.298 208 F C 2.586 178.575 175.800 0.316 0.000 1.104 208 F CA 1.045 59.213 58.000 0.280 0.000 1.232 208 F CB -0.310 38.839 39.000 0.249 0.000 0.987 208 F HN 0.305 nan 8.300 nan 0.000 0.475 209 M N 1.029 120.897 119.600 0.447 0.000 2.110 209 M HA -0.203 4.284 4.480 0.012 0.000 0.257 209 M C 1.855 178.390 176.300 0.392 0.000 1.071 209 M CA 1.967 57.523 55.300 0.426 0.000 1.096 209 M CB -1.371 31.450 32.600 0.367 0.000 1.300 209 M HN -0.052 nan 8.290 nan 0.000 0.411 210 V N 0.465 120.566 119.914 0.312 0.000 2.231 210 V HA -0.317 3.810 4.120 0.012 0.000 0.250 210 V C 2.566 178.787 176.094 0.211 0.000 1.058 210 V CA 2.275 64.712 62.300 0.228 0.000 1.022 210 V CB -1.433 30.505 31.823 0.190 0.000 0.640 210 V HN 0.668 nan 8.190 nan 0.000 0.445 211 L N 0.607 121.967 121.223 0.229 0.000 1.963 211 L HA -0.264 4.083 4.340 0.012 0.000 0.220 211 L C 2.362 179.377 176.870 0.241 0.000 1.076 211 L CA 2.453 57.404 54.840 0.185 0.000 0.772 211 L CB -1.183 40.970 42.059 0.158 0.000 0.892 211 L HN 0.458 nan 8.230 nan 0.000 0.435 212 D N -1.275 119.343 120.400 0.365 0.000 2.087 212 D HA -0.212 4.435 4.640 0.012 0.000 0.192 212 D C 2.278 178.720 176.300 0.236 0.000 0.993 212 D CA 1.776 55.999 54.000 0.373 0.000 0.828 212 D CB -0.597 40.516 40.800 0.521 0.000 0.968 212 D HN 0.324 nan 8.370 nan 0.000 0.448 213 V N 0.994 121.025 119.914 0.194 0.000 2.255 213 V HA -0.282 3.845 4.120 0.012 0.000 0.247 213 V C 2.732 178.902 176.094 0.128 0.000 1.051 213 V CA 2.483 64.853 62.300 0.116 0.000 1.018 213 V CB -0.394 31.489 31.823 0.100 0.000 0.641 213 V HN 0.189 nan 8.190 nan 0.000 0.445 214 S N -0.744 115.032 115.700 0.127 0.000 2.359 214 S HA -0.236 4.241 4.470 0.012 0.000 0.222 214 S C 2.103 176.758 174.600 0.092 0.000 1.038 214 S CA 2.217 60.472 58.200 0.091 0.000 1.051 214 S CB -0.653 62.590 63.200 0.072 0.000 0.944 214 S HN 0.839 nan 8.310 nan 0.000 0.433 215 A N 1.577 124.468 122.820 0.119 0.000 1.848 215 A HA -0.209 4.118 4.320 0.012 0.000 0.217 215 A C 2.143 179.895 177.584 0.279 0.000 1.220 215 A CA 2.209 54.325 52.037 0.131 0.000 0.645 215 A CB -0.963 18.166 19.000 0.215 0.000 0.842 215 A HN 0.687 nan 8.150 nan 0.000 0.451 216 K N -1.050 119.541 120.400 0.318 0.000 1.984 216 K HA 0.020 4.347 4.320 0.012 0.000 0.209 216 K C 1.928 178.698 176.600 0.282 0.000 1.046 216 K CA 1.157 57.640 56.287 0.325 0.000 0.934 216 K CB -0.666 31.955 32.500 0.202 0.000 0.717 216 K HN 0.204 nan 8.250 nan 0.000 0.438 217 V N 1.236 121.276 119.914 0.210 0.000 2.343 217 V HA -0.196 3.931 4.120 0.012 0.000 0.247 217 V C 2.177 178.400 176.094 0.214 0.000 1.051 217 V CA 2.343 64.764 62.300 0.202 0.000 1.036 217 V CB -0.709 31.194 31.823 0.132 0.000 0.654 217 V HN 0.573 nan 8.190 nan 0.000 0.451 218 G N -1.334 107.573 108.800 0.179 0.000 2.433 218 G HA2 -0.284 3.683 3.960 0.012 0.000 0.216 218 G HA3 -0.284 3.683 3.960 0.012 0.000 0.216 218 G C 1.539 176.574 174.900 0.225 0.000 1.186 218 G CA 0.945 46.131 45.100 0.143 0.000 0.779 218 G HN 0.430 nan 8.290 nan 0.000 0.543 219 F N 2.527 122.524 119.950 0.078 0.000 2.065 219 F HA -0.095 4.439 4.527 0.011 0.000 0.298 219 F C 2.756 178.630 175.800 0.124 0.000 1.112 219 F CA 1.202 59.245 58.000 0.071 0.000 1.212 219 F CB -0.924 38.108 39.000 0.053 0.000 0.975 219 F HN 0.149 nan 8.300 nan 0.000 0.476 220 G N 0.099 109.129 108.800 0.384 0.000 2.476 220 G HA2 -0.285 3.682 3.960 0.012 0.000 0.218 220 G HA3 -0.285 3.682 3.960 0.012 0.000 0.218 220 G C 1.733 176.977 174.900 0.573 0.000 1.164 220 G CA 0.958 46.327 45.100 0.448 0.000 0.768 220 G HN 0.338 nan 8.290 nan 0.000 0.560 221 L N 0.656 122.125 121.223 0.410 0.000 2.051 221 L HA -0.089 4.258 4.340 0.012 0.000 0.214 221 L C 2.744 179.737 176.870 0.204 0.000 1.076 221 L CA 1.270 56.265 54.840 0.258 0.000 0.758 221 L CB -0.619 41.534 42.059 0.157 0.000 0.890 221 L HN 0.281 nan 8.230 nan 0.000 0.433 222 I N -1.562 119.124 120.570 0.194 0.000 2.194 222 I HA -0.368 3.809 4.170 0.012 0.000 0.246 222 I C 2.345 178.518 176.117 0.093 0.000 1.093 222 I CA 1.240 62.613 61.300 0.123 0.000 1.355 222 I CB -0.034 38.054 38.000 0.146 0.000 1.046 222 I HN 0.279 nan 8.210 nan 0.000 0.413 223 L N 0.394 121.708 121.223 0.152 0.000 2.046 223 L HA -0.216 4.130 4.340 0.012 0.000 0.208 223 L C 2.267 179.203 176.870 0.111 0.000 1.077 223 L CA 1.817 56.707 54.840 0.083 0.000 0.747 223 L CB -0.623 41.498 42.059 0.104 0.000 0.896 223 L HN 0.304 nan 8.230 nan 0.000 0.432 224 L N -0.943 120.417 121.223 0.228 0.000 2.017 224 L HA -0.197 4.150 4.340 0.012 0.000 0.208 224 L C 2.680 179.582 176.870 0.053 0.000 1.073 224 L CA 1.656 56.573 54.840 0.128 0.000 0.745 224 L CB -0.698 41.398 42.059 0.061 0.000 0.894 224 L HN 0.199 nan 8.230 nan 0.000 0.432 225 R N 0.707 121.235 120.500 0.047 0.000 2.094 225 R HA -0.042 4.305 4.340 0.012 0.000 0.239 225 R C 0.734 177.018 176.300 -0.026 0.000 1.137 225 R CA 1.547 57.652 56.100 0.008 0.000 0.943 225 R CB -0.533 29.771 30.300 0.007 0.000 0.850 225 R HN 0.712 nan 8.270 nan 0.000 0.433 226 S N 0.000 115.667 115.700 -0.054 0.000 2.498 226 S HA 0.000 4.477 4.470 0.012 0.000 0.327 226 S CA 0.000 nan 58.200 nan 0.000 1.107 226 S CB 0.000 nan 63.200 nan 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517