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 1kg9_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFXXXXXXMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.589 174.700 -0.185 0.000 1.109 5 T CA 0.000 61.861 62.100 -0.398 0.000 1.349 5 T CB 0.000 68.728 68.868 -0.234 0.000 0.612 6 G N -0.044 108.714 108.800 -0.070 0.000 2.708 6 G HA2 0.166 4.127 3.960 0.001 0.000 0.210 6 G HA3 0.166 4.127 3.960 0.001 0.000 0.210 6 G C 0.475 175.414 174.900 0.065 0.000 1.141 6 G CA -0.032 45.069 45.100 0.000 0.000 0.788 6 G HN 0.741 nan 8.290 nan 0.000 0.531 7 R N 0.110 120.680 120.500 0.117 0.000 2.265 7 R HA 0.260 4.601 4.340 0.001 0.000 0.328 7 R C -1.817 174.664 176.300 0.301 0.000 0.969 7 R CA -1.779 54.435 56.100 0.190 0.000 0.832 7 R CB 1.844 32.270 30.300 0.209 0.000 1.139 7 R HN -0.048 nan 8.270 nan 0.000 0.457 8 P HA -0.158 nan 4.420 nan 0.000 0.226 8 P C 0.570 177.890 177.300 0.033 0.000 1.153 8 P CA 0.922 64.109 63.100 0.144 0.000 0.777 8 P CB 0.291 32.055 31.700 0.106 0.000 0.794 9 E N -0.059 120.221 120.200 0.134 0.000 2.489 9 E HA -0.110 4.241 4.350 0.001 0.000 0.193 9 E C 1.653 178.251 176.600 -0.004 0.000 1.057 9 E CA 0.031 56.505 56.400 0.123 0.000 0.866 9 E CB -1.185 28.669 29.700 0.257 0.000 0.916 9 E HN 0.499 nan 8.360 nan 0.000 0.500 10 W N 1.134 122.397 121.300 -0.061 0.000 2.321 10 W HA -0.228 4.433 4.660 0.001 0.000 0.306 10 W C 1.438 177.869 176.519 -0.146 0.000 1.217 10 W CA 0.454 57.760 57.345 -0.064 0.000 1.257 10 W CB -0.813 28.617 29.460 -0.050 0.000 1.145 10 W HN 0.032 nan 8.180 nan 0.000 0.509 11 I N 1.419 121.178 120.570 -1.353 0.000 2.208 11 I HA -0.199 3.971 4.170 0.001 0.000 0.245 11 I C 2.134 177.782 176.117 -0.781 0.000 1.097 11 I CA 1.195 61.587 61.300 -1.513 0.000 1.363 11 I CB -1.182 35.739 38.000 -1.798 0.000 1.051 11 I HN 0.130 nan 8.210 nan 0.000 0.413 12 W N -0.118 121.047 121.300 -0.224 0.000 2.436 12 W HA -0.029 4.631 4.660 0.001 0.000 0.284 12 W C 2.357 178.876 176.519 -0.001 0.000 1.225 12 W CA 0.120 57.408 57.345 -0.095 0.000 1.271 12 W CB -0.599 28.832 29.460 -0.048 0.000 1.114 12 W HN 0.034 nan 8.180 nan 0.000 0.559 13 L N 0.406 121.754 121.223 0.208 0.000 2.093 13 L HA -0.154 4.187 4.340 0.001 0.000 0.208 13 L C 2.694 179.690 176.870 0.211 0.000 1.085 13 L CA 1.254 56.247 54.840 0.256 0.000 0.755 13 L CB -1.156 40.994 42.059 0.151 0.000 0.904 13 L HN 0.030 nan 8.230 nan 0.000 0.435 14 A N -0.131 122.769 122.820 0.134 0.000 1.897 14 A HA -0.140 4.180 4.320 0.001 0.000 0.215 14 A C 2.293 179.919 177.584 0.069 0.000 1.181 14 A CA 1.060 53.178 52.037 0.136 0.000 0.620 14 A CB -0.630 18.492 19.000 0.205 0.000 0.821 14 A HN 0.333 nan 8.150 nan 0.000 0.443 15 L N -0.604 120.629 121.223 0.016 0.000 2.083 15 L HA -0.141 4.200 4.340 0.001 0.000 0.209 15 L C 2.521 179.380 176.870 -0.019 0.000 1.083 15 L CA 1.524 56.376 54.840 0.020 0.000 0.752 15 L CB -0.602 41.502 42.059 0.074 0.000 0.899 15 L HN 0.498 nan 8.230 nan 0.000 0.433 16 G N -1.606 107.146 108.800 -0.080 0.000 2.394 16 G HA2 -0.205 3.756 3.960 0.001 0.000 0.215 16 G HA3 -0.205 3.756 3.960 0.001 0.000 0.215 16 G C 1.443 176.145 174.900 -0.330 0.000 1.165 16 G CA 0.937 45.779 45.100 -0.429 0.000 0.784 16 G HN 0.298 nan 8.290 nan 0.000 0.535 17 T N 1.951 116.464 114.554 -0.069 0.000 2.635 17 T HA -0.139 4.211 4.350 0.001 0.000 0.267 17 T C 2.810 177.632 174.700 0.203 0.000 1.040 17 T CA 1.876 64.058 62.100 0.136 0.000 1.156 17 T CB -0.502 68.462 68.868 0.160 0.000 0.863 17 T HN 0.374 nan 8.240 nan 0.000 0.430 18 A N 1.137 124.026 122.820 0.115 0.000 1.883 18 A HA -0.043 4.277 4.320 0.001 0.000 0.217 18 A C 2.343 179.947 177.584 0.032 0.000 1.186 18 A CA 1.473 53.559 52.037 0.081 0.000 0.624 18 A CB -0.897 18.133 19.000 0.051 0.000 0.822 18 A HN 0.502 nan 8.150 nan 0.000 0.444 19 L N -1.164 120.055 121.223 -0.007 0.000 2.109 19 L HA -0.151 4.190 4.340 0.001 0.000 0.207 19 L C 2.735 179.593 176.870 -0.020 0.000 1.086 19 L CA 0.803 55.625 54.840 -0.029 0.000 0.760 19 L CB -0.485 41.548 42.059 -0.044 0.000 0.910 19 L HN 0.316 nan 8.230 nan 0.000 0.437 20 M N -0.253 119.352 119.600 0.007 0.000 2.175 20 M HA -0.063 4.418 4.480 0.001 0.000 0.264 20 M C 2.376 178.717 176.300 0.069 0.000 1.063 20 M CA 1.662 57.008 55.300 0.077 0.000 1.119 20 M CB -1.624 31.070 32.600 0.157 0.000 1.377 20 M HN 0.306 nan 8.290 nan 0.000 0.415 21 G N 0.262 109.094 108.800 0.053 0.000 2.402 21 G HA2 -0.124 3.837 3.960 0.001 0.000 0.216 21 G HA3 -0.124 3.837 3.960 0.001 0.000 0.216 21 G C 1.476 176.284 174.900 -0.153 0.000 1.162 21 G CA 0.440 45.421 45.100 -0.198 0.000 0.777 21 G HN 0.297 nan 8.290 nan 0.000 0.539 22 L N 1.545 122.714 121.223 -0.090 0.000 2.056 22 L HA 0.132 4.473 4.340 0.001 0.000 0.207 22 L C 3.065 179.865 176.870 -0.118 0.000 1.078 22 L CA 1.624 56.411 54.840 -0.087 0.000 0.749 22 L CB -1.124 40.893 42.059 -0.070 0.000 0.901 22 L HN 0.244 nan 8.230 nan 0.000 0.433 23 G N -1.659 107.049 108.800 -0.154 0.000 2.418 23 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 23 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 23 G C 1.561 176.242 174.900 -0.366 0.000 1.158 23 G CA 1.316 46.215 45.100 -0.336 0.000 0.771 23 G HN 0.378 nan 8.290 nan 0.000 0.545 24 T N 1.537 116.024 114.554 -0.111 0.000 2.708 24 T HA -0.062 4.289 4.350 0.001 0.000 0.266 24 T C 2.433 177.121 174.700 -0.021 0.000 1.037 24 T CA 1.092 63.192 62.100 0.001 0.000 1.146 24 T CB -0.253 68.612 68.868 -0.005 0.000 0.865 24 T HN 0.165 nan 8.240 nan 0.000 0.435 25 L N -0.412 120.772 121.223 -0.065 0.000 2.093 25 L HA -0.068 4.273 4.340 0.001 0.000 0.208 25 L C 2.406 179.278 176.870 0.003 0.000 1.085 25 L CA 1.314 56.134 54.840 -0.034 0.000 0.755 25 L CB -0.646 41.383 42.059 -0.049 0.000 0.904 25 L HN 0.237 nan 8.230 nan 0.000 0.435 26 Y N 0.618 120.828 120.300 -0.151 0.000 2.114 26 Y HA -0.276 4.275 4.550 0.001 0.000 0.284 26 Y C 2.282 178.197 175.900 0.024 0.000 1.143 26 Y CA 1.472 59.498 58.100 -0.124 0.000 1.135 26 Y CB -0.400 37.910 38.460 -0.252 0.000 0.980 26 Y HN -0.012 nan 8.280 nan 0.000 0.499 27 F N -0.412 119.514 119.950 -0.040 0.000 2.365 27 F HA -0.122 4.405 4.527 0.001 0.000 0.300 27 F C 2.245 178.032 175.800 -0.022 0.000 1.090 27 F CA 0.693 58.666 58.000 -0.045 0.000 1.408 27 F CB -1.125 37.950 39.000 0.125 0.000 1.060 27 F HN 0.115 nan 8.300 nan 0.000 0.534 28 L N -0.860 120.437 121.223 0.123 0.000 2.044 28 L HA -0.166 4.174 4.340 0.001 0.000 0.205 28 L C 2.370 179.215 176.870 -0.041 0.000 1.075 28 L CA 0.717 55.584 54.840 0.045 0.000 0.747 28 L CB -0.531 41.545 42.059 0.029 0.000 0.903 28 L HN -0.069 nan 8.230 nan 0.000 0.435 29 V N -0.097 119.777 119.914 -0.067 0.000 2.295 29 V HA -0.337 3.783 4.120 0.001 0.000 0.246 29 V C 2.456 178.465 176.094 -0.143 0.000 1.049 29 V CA 2.033 64.279 62.300 -0.089 0.000 1.024 29 V CB -0.636 31.149 31.823 -0.062 0.000 0.648 29 V HN 0.408 nan 8.190 nan 0.000 0.447 30 K N 0.741 121.008 120.400 -0.221 0.000 2.044 30 K HA -0.186 4.134 4.320 0.001 0.000 0.210 30 K C 1.998 178.426 176.600 -0.287 0.000 1.049 30 K CA 1.884 58.048 56.287 -0.205 0.000 0.927 30 K CB -0.718 31.671 32.500 -0.186 0.000 0.713 30 K HN 0.517 nan 8.250 nan 0.000 0.443 31 G N 0.244 108.758 108.800 -0.478 0.000 2.744 31 G HA2 -0.012 3.948 3.960 0.001 0.000 0.211 31 G HA3 -0.012 3.948 3.960 0.001 0.000 0.211 31 G C 0.276 174.871 174.900 -0.508 0.000 1.143 31 G CA -0.120 44.324 45.100 -1.094 0.000 0.788 31 G HN 0.186 nan 8.290 nan 0.000 0.534 32 M N 0.423 119.861 119.600 -0.270 0.000 2.248 32 M HA 0.374 4.854 4.480 0.001 0.000 0.345 32 M C 1.523 177.738 176.300 -0.142 0.000 1.243 32 M CA 1.239 56.443 55.300 -0.161 0.000 1.090 32 M CB 0.818 33.361 32.600 -0.096 0.000 1.683 32 M HN 0.243 nan 8.290 nan 0.000 0.450 33 G N 1.536 110.276 108.800 -0.100 0.000 2.349 33 G HA2 -0.209 3.752 3.960 0.001 0.000 0.213 33 G HA3 -0.209 3.752 3.960 0.001 0.000 0.213 33 G C -0.016 174.862 174.900 -0.037 0.000 1.044 33 G CA -0.288 44.779 45.100 -0.055 0.000 0.633 33 G HN 0.600 nan 8.290 nan 0.000 0.506 34 V N 2.837 122.700 119.914 -0.084 0.000 2.509 34 V HA 0.375 4.495 4.120 0.001 0.000 0.297 34 V C 1.629 177.731 176.094 0.014 0.000 1.014 34 V CA 1.552 63.846 62.300 -0.010 0.000 1.127 34 V CB 1.154 32.916 31.823 -0.103 0.000 0.925 34 V HN 1.101 nan 8.190 nan 0.000 0.480 35 S N 1.684 117.426 115.700 0.071 0.000 2.520 35 S HA 0.065 4.536 4.470 0.001 0.000 0.219 35 S C 0.519 175.162 174.600 0.072 0.000 1.028 35 S CA -0.008 58.223 58.200 0.053 0.000 0.921 35 S CB -0.059 63.168 63.200 0.045 0.000 0.844 35 S HN 0.772 nan 8.310 nan 0.000 0.495 36 D N 3.724 124.202 120.400 0.129 0.000 2.382 36 D HA 0.254 4.894 4.640 0.001 0.000 0.259 36 D C -1.483 174.849 176.300 0.055 0.000 1.224 36 D CA -1.681 52.395 54.000 0.127 0.000 0.894 36 D CB 1.160 42.112 40.800 0.254 0.000 1.127 36 D HN 0.016 nan 8.370 nan 0.000 0.487 37 P HA -0.157 nan 4.420 nan 0.000 0.216 37 P C 0.579 177.855 177.300 -0.041 0.000 1.157 37 P CA 1.205 64.302 63.100 -0.005 0.000 0.880 37 P CB 0.187 31.883 31.700 -0.008 0.000 0.791 38 D N -0.901 119.475 120.400 -0.040 0.000 2.104 38 D HA -0.135 4.505 4.640 0.001 0.000 0.194 38 D C 2.072 178.302 176.300 -0.117 0.000 0.994 38 D CA 1.669 55.610 54.000 -0.099 0.000 0.830 38 D CB -0.717 40.069 40.800 -0.023 0.000 0.959 38 D HN 0.053 nan 8.370 nan 0.000 0.452 39 A N 0.544 123.320 122.820 -0.073 0.000 1.930 39 A HA -0.176 4.145 4.320 0.001 0.000 0.217 39 A C 1.950 179.572 177.584 0.064 0.000 1.175 39 A CA 1.163 53.135 52.037 -0.109 0.000 0.627 39 A CB -0.340 18.329 19.000 -0.552 0.000 0.815 39 A HN 0.052 nan 8.150 nan 0.000 0.443 40 K N -0.257 120.169 120.400 0.043 0.000 2.113 40 K HA -0.195 4.126 4.320 0.001 0.000 0.208 40 K C 2.102 178.726 176.600 0.039 0.000 1.047 40 K CA 1.749 58.078 56.287 0.070 0.000 0.928 40 K CB -0.160 32.348 32.500 0.014 0.000 0.716 40 K HN 0.426 nan 8.250 nan 0.000 0.446 41 K N -0.320 120.031 120.400 -0.081 0.000 2.057 41 K HA -0.115 4.206 4.320 0.001 0.000 0.207 41 K C 1.976 178.471 176.600 -0.175 0.000 1.049 41 K CA 1.322 57.498 56.287 -0.184 0.000 0.931 41 K CB -0.061 32.222 32.500 -0.362 0.000 0.714 41 K HN 0.016 nan 8.250 nan 0.000 0.440 42 F N -0.543 119.357 119.950 -0.083 0.000 2.259 42 F HA -0.095 4.433 4.527 0.001 0.000 0.298 42 F C 1.953 177.631 175.800 -0.204 0.000 1.088 42 F CA 0.843 58.746 58.000 -0.162 0.000 1.358 42 F CB -0.578 38.261 39.000 -0.268 0.000 1.040 42 F HN 0.025 nan 8.300 nan 0.000 0.505 43 Y N -0.082 120.246 120.300 0.046 0.000 2.163 43 Y HA -0.151 4.399 4.550 0.001 0.000 0.288 43 Y C 2.552 178.455 175.900 0.004 0.000 1.136 43 Y CA 1.236 59.328 58.100 -0.012 0.000 1.147 43 Y CB -1.090 37.353 38.460 -0.028 0.000 0.987 43 Y HN 0.001 nan 8.280 nan 0.000 0.509 44 A N 0.424 123.337 122.820 0.155 0.000 1.859 44 A HA -0.233 4.087 4.320 0.001 0.000 0.217 44 A C 2.264 179.900 177.584 0.086 0.000 1.198 44 A CA 2.255 54.351 52.037 0.097 0.000 0.629 44 A CB -1.218 17.813 19.000 0.051 0.000 0.830 44 A HN 0.475 nan 8.150 nan 0.000 0.446 45 I N -0.546 120.064 120.570 0.067 0.000 2.179 45 I HA -0.224 3.946 4.170 0.001 0.000 0.242 45 I C 2.432 178.600 176.117 0.085 0.000 1.088 45 I CA 1.864 63.210 61.300 0.077 0.000 1.357 45 I CB -0.650 37.399 38.000 0.082 0.000 1.051 45 I HN 0.284 nan 8.210 nan 0.000 0.409 46 T N -0.564 114.018 114.554 0.047 0.000 2.995 46 T HA -0.082 4.269 4.350 0.001 0.000 0.269 46 T C 1.827 176.547 174.700 0.034 0.000 1.091 46 T CA 1.450 63.533 62.100 -0.028 0.000 1.128 46 T CB -0.173 68.543 68.868 -0.253 0.000 0.891 46 T HN 0.349 nan 8.240 nan 0.000 0.492 47 T N 2.020 116.654 114.554 0.134 0.000 2.937 47 T HA 0.214 4.564 4.350 0.001 0.000 0.260 47 T C 1.947 176.783 174.700 0.226 0.000 1.051 47 T CA 0.364 62.634 62.100 0.283 0.000 1.141 47 T CB -0.264 68.757 68.868 0.256 0.000 0.879 47 T HN 0.209 nan 8.240 nan 0.000 0.459 48 L N 1.005 122.323 121.223 0.159 0.000 2.079 48 L HA -0.120 4.221 4.340 0.001 0.000 0.210 48 L C 2.538 179.503 176.870 0.158 0.000 1.081 48 L CA 0.894 55.814 54.840 0.134 0.000 0.752 48 L CB -0.503 41.616 42.059 0.100 0.000 0.896 48 L HN 0.156 nan 8.230 nan 0.000 0.433 49 V N 0.639 120.656 119.914 0.172 0.000 2.233 49 V HA -0.196 3.925 4.120 0.001 0.000 0.247 49 V C -0.330 175.896 176.094 0.220 0.000 1.050 49 V CA 2.371 64.781 62.300 0.183 0.000 1.010 49 V CB -1.785 30.133 31.823 0.159 0.000 0.637 49 V HN 0.401 nan 8.190 nan 0.000 0.444 50 P HA -0.034 nan 4.420 nan 0.000 0.225 50 P C 1.487 178.939 177.300 0.252 0.000 1.156 50 P CA 1.704 64.959 63.100 0.259 0.000 0.787 50 P CB 0.028 31.890 31.700 0.269 0.000 0.802 51 A N 0.603 123.558 122.820 0.224 0.000 1.877 51 A HA -0.162 4.159 4.320 0.001 0.000 0.216 51 A C 2.302 180.041 177.584 0.259 0.000 1.186 51 A CA 1.495 53.664 52.037 0.219 0.000 0.620 51 A CB -1.601 17.491 19.000 0.154 0.000 0.822 51 A HN 0.112 nan 8.150 nan 0.000 0.443 52 I N -0.202 120.482 120.570 0.190 0.000 2.179 52 I HA -0.282 3.889 4.170 0.001 0.000 0.242 52 I C 2.961 179.181 176.117 0.172 0.000 1.088 52 I CA 1.124 62.514 61.300 0.149 0.000 1.357 52 I CB -0.297 37.775 38.000 0.121 0.000 1.051 52 I HN 0.352 nan 8.210 nan 0.000 0.409 53 A N 0.615 123.570 122.820 0.224 0.000 1.933 53 A HA -0.269 4.052 4.320 0.001 0.000 0.218 53 A C 2.245 180.018 177.584 0.314 0.000 1.175 53 A CA 1.530 53.728 52.037 0.269 0.000 0.628 53 A CB -1.047 18.144 19.000 0.317 0.000 0.814 53 A HN 0.491 nan 8.150 nan 0.000 0.444 54 F N 2.289 122.340 119.950 0.168 0.000 2.091 54 F HA -0.269 4.257 4.527 -0.001 0.000 0.299 54 F C 2.614 178.490 175.800 0.126 0.000 1.103 54 F CA 2.733 60.815 58.000 0.136 0.000 1.228 54 F CB -0.886 38.164 39.000 0.084 0.000 0.984 54 F HN 0.329 nan 8.300 nan 0.000 0.477 55 T N -2.001 112.452 114.554 -0.168 0.000 2.904 55 T HA -0.144 4.207 4.350 0.001 0.000 0.267 55 T C 1.862 176.414 174.700 -0.246 0.000 1.059 55 T CA 1.298 63.191 62.100 -0.346 0.000 1.137 55 T CB -0.332 68.488 68.868 -0.080 0.000 0.879 55 T HN 0.237 nan 8.240 nan 0.000 0.467 56 M N -0.100 119.422 119.600 -0.130 0.000 2.236 56 M HA 0.206 4.687 4.480 0.001 0.000 0.266 56 M C 2.028 178.163 176.300 -0.274 0.000 1.070 56 M CA 0.876 56.058 55.300 -0.197 0.000 1.137 56 M CB -1.285 31.198 32.600 -0.196 0.000 1.378 56 M HN 0.290 nan 8.290 nan 0.000 0.426 57 Y N 0.484 120.673 120.300 -0.185 0.000 2.128 57 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 57 Y C 2.409 178.199 175.900 -0.183 0.000 1.154 57 Y CA 1.384 59.390 58.100 -0.156 0.000 1.149 57 Y CB -0.520 37.897 38.460 -0.070 0.000 0.976 57 Y HN 0.102 nan 8.280 nan 0.000 0.505 58 L N -0.043 121.078 121.223 -0.171 0.000 2.046 58 L HA -0.224 4.116 4.340 0.001 0.000 0.208 58 L C 2.599 179.395 176.870 -0.123 0.000 1.077 58 L CA 2.245 56.966 54.840 -0.199 0.000 0.747 58 L CB -1.187 40.609 42.059 -0.438 0.000 0.896 58 L HN 0.306 nan 8.230 nan 0.000 0.432 59 S N -1.285 114.324 115.700 -0.152 0.000 2.399 59 S HA -0.246 4.224 4.470 0.001 0.000 0.231 59 S C 1.953 176.519 174.600 -0.057 0.000 1.022 59 S CA 1.608 59.763 58.200 -0.075 0.000 0.983 59 S CB -0.575 62.578 63.200 -0.079 0.000 0.803 59 S HN 0.539 nan 8.310 nan 0.000 0.480 60 M N 0.211 119.739 119.600 -0.120 0.000 2.156 60 M HA 0.102 4.583 4.480 0.001 0.000 0.264 60 M C 2.246 178.602 176.300 0.093 0.000 1.067 60 M CA 1.001 56.289 55.300 -0.020 0.000 1.131 60 M CB -0.527 31.918 32.600 -0.259 0.000 1.368 60 M HN 0.389 nan 8.290 nan 0.000 0.416 61 L N 1.101 122.350 121.223 0.043 0.000 2.013 61 L HA -0.183 4.158 4.340 0.001 0.000 0.212 61 L C 1.953 178.879 176.870 0.093 0.000 1.073 61 L CA 1.975 56.877 54.840 0.103 0.000 0.753 61 L CB -0.584 41.538 42.059 0.106 0.000 0.890 61 L HN 0.277 nan 8.230 nan 0.000 0.432 62 L N -1.111 120.147 121.223 0.058 0.000 2.478 62 L HA 0.172 4.512 4.340 0.001 0.000 0.223 62 L C 1.692 178.606 176.870 0.073 0.000 1.140 62 L CA 0.658 55.528 54.840 0.050 0.000 0.842 62 L CB -0.627 41.451 42.059 0.032 0.000 0.953 62 L HN 0.615 nan 8.230 nan 0.000 0.452 63 G N -1.055 107.800 108.800 0.092 0.000 2.176 63 G HA2 -0.386 3.575 3.960 0.001 0.000 0.232 63 G HA3 -0.386 3.575 3.960 0.001 0.000 0.232 63 G C 0.618 175.558 174.900 0.067 0.000 0.986 63 G CA 0.335 45.480 45.100 0.076 0.000 0.643 63 G HN 0.325 nan 8.290 nan 0.000 0.522 64 Y N 1.395 121.683 120.300 -0.020 0.000 2.263 64 Y HA 0.256 4.808 4.550 0.003 0.000 0.292 64 Y C 2.364 178.234 175.900 -0.049 0.000 1.130 64 Y CA 2.325 60.432 58.100 0.012 0.000 1.179 64 Y CB -0.148 38.322 38.460 0.016 0.000 0.998 64 Y HN 0.231 nan 8.280 nan 0.000 0.532 65 G N 0.237 108.863 108.800 -0.289 0.000 3.327 65 G HA2 0.196 4.156 3.960 0.001 0.000 0.240 65 G HA3 0.196 4.156 3.960 0.001 0.000 0.240 65 G C -0.614 173.748 174.900 -0.897 0.000 1.222 65 G CA -0.121 44.362 45.100 -1.028 0.000 0.871 65 G HN 0.232 nan 8.290 nan 0.000 0.525 66 L N 0.279 121.261 121.223 -0.401 0.000 2.341 66 L HA 0.807 5.147 4.340 0.001 0.000 0.278 66 L C -0.285 176.545 176.870 -0.067 0.000 1.005 66 L CA -0.312 54.308 54.840 -0.366 0.000 0.818 66 L CB 2.468 44.225 42.059 -0.504 0.000 1.259 66 L HN -0.046 nan 8.230 nan 0.000 0.418 67 T N 4.268 118.838 114.554 0.025 0.000 2.864 67 T HA 0.649 5.000 4.350 0.001 0.000 0.289 67 T C -1.059 173.631 174.700 -0.017 0.000 1.082 67 T CA -0.779 61.352 62.100 0.051 0.000 1.009 67 T CB 1.099 70.041 68.868 0.124 0.000 1.234 67 T HN 0.500 nan 8.240 nan 0.000 0.526 68 M N 2.968 122.555 119.600 -0.020 0.000 2.227 68 M HA 0.510 4.991 4.480 0.001 0.000 0.335 68 M C -1.069 175.228 176.300 -0.005 0.000 1.053 68 M CA -0.826 54.453 55.300 -0.034 0.000 0.973 68 M CB 1.068 33.637 32.600 -0.051 0.000 1.623 68 M HN 0.308 nan 8.290 nan 0.000 0.434 69 V N 6.328 126.252 119.914 0.016 0.000 2.407 69 V HA 0.432 4.552 4.120 0.001 0.000 0.291 69 V C -2.155 173.961 176.094 0.037 0.000 1.018 69 V CA -1.518 60.843 62.300 0.100 0.000 0.842 69 V CB 1.923 33.906 31.823 0.267 0.000 0.996 69 V HN 0.602 nan 8.190 nan 0.000 0.426 70 P HA 0.439 nan 4.420 nan 0.000 0.282 70 P C -1.093 176.285 177.300 0.130 0.000 1.262 70 P CA 0.108 63.197 63.100 -0.019 0.000 0.773 70 P CB 0.526 32.231 31.700 0.008 0.000 0.879 71 F N -1.892 118.054 119.950 -0.006 0.000 2.744 71 F HA 0.582 5.109 4.527 0.001 0.000 0.311 71 F C 0.571 176.331 175.800 -0.067 0.000 1.144 71 F CA -0.637 57.367 58.000 0.007 0.000 0.938 71 F CB 0.151 39.199 39.000 0.081 0.000 1.292 71 F HN 0.503 nan 8.300 nan 0.000 0.444 72 G N 0.420 109.292 108.800 0.120 0.000 2.321 72 G HA2 0.223 4.183 3.960 0.001 0.000 0.287 72 G HA3 0.223 4.183 3.960 0.001 0.000 0.287 72 G C 1.172 176.008 174.900 -0.106 0.000 1.018 72 G CA 1.021 46.060 45.100 -0.101 0.000 0.855 72 G HN 2.832 nan 8.290 nan 0.000 0.507 73 G N -1.219 107.544 108.800 -0.062 0.000 2.273 73 G HA2 -0.007 3.954 3.960 0.001 0.000 0.280 73 G HA3 -0.007 3.954 3.960 0.001 0.000 0.280 73 G C 0.066 174.903 174.900 -0.104 0.000 1.047 73 G CA 1.314 46.374 45.100 -0.066 0.000 0.869 73 G HN 1.713 nan 8.290 nan 0.000 0.502 74 E N -1.185 118.916 120.200 -0.164 0.000 2.430 74 E HA 0.432 4.783 4.350 0.001 0.000 0.279 74 E C -0.996 175.455 176.600 -0.248 0.000 1.003 74 E CA -1.099 55.183 56.400 -0.195 0.000 0.801 74 E CB 0.897 30.463 29.700 -0.222 0.000 1.313 74 E HN 0.056 nan 8.360 nan 0.000 0.459 75 Q N 1.765 121.447 119.800 -0.197 0.000 2.441 75 Q HA 0.261 4.601 4.340 0.001 0.000 0.234 75 Q C -0.846 175.019 176.000 -0.225 0.000 1.078 75 Q CA -0.157 55.538 55.803 -0.181 0.000 0.907 75 Q CB 0.441 29.113 28.738 -0.111 0.000 1.269 75 Q HN 0.330 nan 8.270 nan 0.000 0.502 76 N N 4.400 122.901 118.700 -0.332 0.000 2.434 76 N HA 0.296 5.036 4.740 0.001 0.000 0.272 76 N C -2.492 172.944 175.510 -0.124 0.000 1.040 76 N CA -1.408 51.453 53.050 -0.316 0.000 0.956 76 N CB 1.464 39.524 38.487 -0.712 0.000 1.108 76 N HN 0.207 nan 8.380 nan 0.000 0.481 77 P HA 0.296 nan 4.420 nan 0.000 0.287 77 P C -0.610 176.649 177.300 -0.069 0.000 1.307 77 P CA -0.220 62.819 63.100 -0.102 0.000 0.777 77 P CB 0.808 32.440 31.700 -0.114 0.000 0.883 78 I N 4.843 125.377 120.570 -0.059 0.000 2.389 78 I HA 0.212 4.383 4.170 0.001 0.000 0.288 78 I C 0.071 176.156 176.117 -0.053 0.000 0.999 78 I CA -1.121 60.207 61.300 0.047 0.000 1.129 78 I CB 0.943 39.044 38.000 0.168 0.000 1.288 78 I HN 0.301 nan 8.210 nan 0.000 0.444 79 Y N 6.056 126.383 120.300 0.046 0.000 2.594 79 Y HA 0.023 4.573 4.550 0.001 0.000 0.344 79 Y C 1.406 177.263 175.900 -0.072 0.000 1.185 79 Y CA -0.250 57.784 58.100 -0.110 0.000 1.565 79 Y CB 0.203 38.544 38.460 -0.198 0.000 1.415 79 Y HN 0.649 nan 8.280 nan 0.000 0.488 80 W N 0.750 122.110 121.300 0.099 0.000 2.465 80 W HA -0.066 4.594 4.660 -0.000 0.000 0.268 80 W C 1.004 177.583 176.519 0.100 0.000 1.242 80 W CA 0.930 58.377 57.345 0.171 0.000 1.248 80 W CB -0.650 28.829 29.460 0.032 0.000 1.118 80 W HN 0.516 nan 8.180 nan 0.000 0.587 81 A N 1.873 124.305 122.820 -0.646 0.000 2.121 81 A HA -0.099 4.222 4.320 0.001 0.000 0.218 81 A C 2.154 179.426 177.584 -0.520 0.000 1.154 81 A CA 0.968 52.583 52.037 -0.703 0.000 0.679 81 A CB -0.684 17.753 19.000 -0.939 0.000 0.795 81 A HN 0.341 nan 8.150 nan 0.000 0.458 82 R N -1.406 118.667 120.500 -0.712 0.000 2.105 82 R HA -0.187 4.154 4.340 0.001 0.000 0.239 82 R C 1.664 177.100 176.300 -1.439 0.000 1.135 82 R CA 1.883 57.193 56.100 -1.316 0.000 0.967 82 R CB -0.515 28.670 30.300 -1.858 0.000 0.861 82 R HN 0.733 nan 8.270 nan 0.000 0.442 83 Y N 0.139 120.093 120.300 -0.576 0.000 2.337 83 Y HA 0.009 4.559 4.550 0.001 0.000 0.293 83 Y C 2.524 178.368 175.900 -0.094 0.000 1.123 83 Y CA 0.623 58.576 58.100 -0.246 0.000 1.201 83 Y CB -0.357 38.084 38.460 -0.032 0.000 1.011 83 Y HN 0.074 nan 8.280 nan 0.000 0.545 84 A N 0.122 123.022 122.820 0.133 0.000 1.933 84 A HA -0.218 4.102 4.320 0.001 0.000 0.218 84 A C 2.000 179.718 177.584 0.223 0.000 1.175 84 A CA 1.877 54.046 52.037 0.220 0.000 0.628 84 A CB -0.693 18.518 19.000 0.352 0.000 0.814 84 A HN 0.442 nan 8.150 nan 0.000 0.444 85 D N -0.786 119.620 120.400 0.009 0.000 2.081 85 D HA -0.197 4.443 4.640 0.001 0.000 0.194 85 D C 1.802 178.195 176.300 0.154 0.000 0.986 85 D CA 1.486 55.503 54.000 0.028 0.000 0.837 85 D CB -0.389 40.275 40.800 -0.227 0.000 0.985 85 D HN 0.522 nan 8.370 nan 0.000 0.448 86 W N 0.842 122.099 121.300 -0.071 0.000 2.342 86 W HA -0.115 4.546 4.660 0.002 0.000 0.297 86 W C 2.382 178.828 176.519 -0.122 0.000 1.213 86 W CA 0.145 57.395 57.345 -0.158 0.000 1.251 86 W CB -1.600 27.694 29.460 -0.277 0.000 1.136 86 W HN 0.145 nan 8.180 nan 0.000 0.526 87 L N -0.315 120.956 121.223 0.080 0.000 2.051 87 L HA -0.253 4.088 4.340 0.001 0.000 0.214 87 L C 2.035 178.735 176.870 -0.284 0.000 1.076 87 L CA 2.090 56.825 54.840 -0.176 0.000 0.758 87 L CB -1.067 40.748 42.059 -0.406 0.000 0.890 87 L HN -0.157 nan 8.230 nan 0.000 0.433 88 F N -1.334 118.673 119.950 0.096 0.000 2.383 88 F HA 0.049 4.578 4.527 0.003 0.000 0.287 88 F C 2.510 178.360 175.800 0.083 0.000 1.069 88 F CA 1.116 59.167 58.000 0.084 0.000 1.402 88 F CB -1.220 37.829 39.000 0.080 0.000 1.116 88 F HN 0.151 nan 8.300 nan 0.000 0.549 89 T N -2.891 111.824 114.554 0.269 0.000 2.896 89 T HA -0.110 4.241 4.350 0.001 0.000 0.263 89 T C 2.028 176.785 174.700 0.096 0.000 1.050 89 T CA 1.488 63.697 62.100 0.180 0.000 1.140 89 T CB -1.149 67.826 68.868 0.179 0.000 0.877 89 T HN 0.304 nan 8.240 nan 0.000 0.457 90 T N 0.796 115.366 114.554 0.027 0.000 2.746 90 T HA 0.006 4.357 4.350 0.001 0.000 0.267 90 T C -0.297 174.501 174.700 0.163 0.000 1.039 90 T CA 0.920 63.004 62.100 -0.026 0.000 1.142 90 T CB -1.702 66.982 68.868 -0.307 0.000 0.866 90 T HN 0.340 nan 8.240 nan 0.000 0.444 91 P HA 0.031 nan 4.420 nan 0.000 0.217 91 P C 1.751 179.135 177.300 0.140 0.000 1.150 91 P CA 0.786 63.972 63.100 0.142 0.000 0.832 91 P CB -0.276 31.490 31.700 0.110 0.000 0.787 92 L N -1.249 120.055 121.223 0.136 0.000 2.083 92 L HA -0.140 4.200 4.340 0.001 0.000 0.209 92 L C 2.767 179.698 176.870 0.101 0.000 1.083 92 L CA 1.180 56.092 54.840 0.119 0.000 0.752 92 L CB -0.900 41.234 42.059 0.125 0.000 0.899 92 L HN -0.107 nan 8.230 nan 0.000 0.433 93 L N -0.808 120.463 121.223 0.079 0.000 2.046 93 L HA -0.233 4.107 4.340 0.001 0.000 0.208 93 L C 2.430 179.328 176.870 0.046 0.000 1.077 93 L CA 1.114 55.932 54.840 -0.036 0.000 0.747 93 L CB -0.371 41.621 42.059 -0.112 0.000 0.896 93 L HN 0.253 nan 8.230 nan 0.000 0.432 94 L N -0.801 120.495 121.223 0.121 0.000 2.131 94 L HA -0.241 4.100 4.340 0.001 0.000 0.210 94 L C 2.495 179.446 176.870 0.134 0.000 1.092 94 L CA 1.021 55.925 54.840 0.106 0.000 0.759 94 L CB -0.346 41.791 42.059 0.129 0.000 0.903 94 L HN 0.312 nan 8.230 nan 0.000 0.435 95 L N -0.455 120.845 121.223 0.128 0.000 2.046 95 L HA -0.247 4.094 4.340 0.001 0.000 0.208 95 L C 2.260 179.220 176.870 0.150 0.000 1.077 95 L CA 1.253 56.161 54.840 0.114 0.000 0.747 95 L CB -0.395 41.716 42.059 0.086 0.000 0.896 95 L HN 0.295 nan 8.230 nan 0.000 0.432 96 D N -0.022 120.507 120.400 0.214 0.000 2.133 96 D HA -0.233 4.408 4.640 0.001 0.000 0.192 96 D C 2.297 178.802 176.300 0.342 0.000 1.001 96 D CA 1.365 55.586 54.000 0.368 0.000 0.844 96 D CB -0.186 40.863 40.800 0.414 0.000 0.944 96 D HN 0.267 nan 8.370 nan 0.000 0.447 97 L N 0.297 121.681 121.223 0.268 0.000 2.017 97 L HA -0.158 4.183 4.340 0.001 0.000 0.208 97 L C 2.593 179.489 176.870 0.042 0.000 1.073 97 L CA 1.247 56.223 54.840 0.226 0.000 0.745 97 L CB -0.485 41.727 42.059 0.256 0.000 0.894 97 L HN -0.016 nan 8.230 nan 0.000 0.432 98 A N 0.102 122.956 122.820 0.056 0.000 1.902 98 A HA -0.159 4.161 4.320 0.001 0.000 0.217 98 A C 2.247 179.779 177.584 -0.086 0.000 1.181 98 A CA 1.434 53.448 52.037 -0.038 0.000 0.623 98 A CB -0.707 18.357 19.000 0.107 0.000 0.818 98 A HN 0.357 nan 8.150 nan 0.000 0.443 99 L N -1.227 120.005 121.223 0.015 0.000 2.093 99 L HA -0.146 4.195 4.340 0.001 0.000 0.208 99 L C 2.488 179.412 176.870 0.089 0.000 1.085 99 L CA 0.581 55.412 54.840 -0.015 0.000 0.755 99 L CB -0.503 41.459 42.059 -0.162 0.000 0.904 99 L HN 0.332 nan 8.230 nan 0.000 0.435 100 L N 0.152 121.507 121.223 0.220 0.000 1.990 100 L HA -0.196 4.145 4.340 0.001 0.000 0.213 100 L C 2.257 179.043 176.870 -0.139 0.000 1.072 100 L CA 2.019 56.927 54.840 0.114 0.000 0.755 100 L CB -0.487 41.577 42.059 0.007 0.000 0.889 100 L HN 0.248 nan 8.230 nan 0.000 0.432 101 V N -3.587 116.085 119.914 -0.403 0.000 3.577 101 V HA 0.208 4.329 4.120 0.001 0.000 0.294 101 V C 0.684 176.567 176.094 -0.352 0.000 1.317 101 V CA 0.480 62.450 62.300 -0.550 0.000 1.169 101 V CB -0.730 30.394 31.823 -1.164 0.000 1.011 101 V HN 0.590 nan 8.190 nan 0.000 0.426 102 D N 0.707 120.980 120.400 -0.212 0.000 2.699 102 D HA -0.177 4.464 4.640 0.001 0.000 0.239 102 D C 0.346 176.584 176.300 -0.103 0.000 1.136 102 D CA 0.892 54.817 54.000 -0.125 0.000 0.668 102 D CB -1.118 39.624 40.800 -0.095 0.000 1.060 102 D HN 1.156 nan 8.370 nan 0.000 0.429 103 A N 1.064 123.822 122.820 -0.102 0.000 2.462 103 A HA 0.303 4.624 4.320 0.001 0.000 0.243 103 A C 0.584 178.198 177.584 0.050 0.000 1.076 103 A CA 0.031 52.087 52.037 0.031 0.000 0.773 103 A CB 0.415 19.525 19.000 0.182 0.000 1.010 103 A HN 0.312 nan 8.150 nan 0.000 0.493 104 D N 1.352 121.796 120.400 0.072 0.000 2.443 104 D HA -0.016 4.624 4.640 0.001 0.000 0.234 104 D C 1.327 177.662 176.300 0.059 0.000 1.172 104 D CA 0.472 54.505 54.000 0.054 0.000 0.878 104 D CB 0.564 41.397 40.800 0.055 0.000 1.204 104 D HN 0.641 nan 8.370 nan 0.000 0.453 105 Q N 1.103 120.928 119.800 0.042 0.000 2.119 105 Q HA -0.085 4.256 4.340 0.001 0.000 0.201 105 Q C 2.073 178.102 176.000 0.050 0.000 0.972 105 Q CA 1.196 57.024 55.803 0.041 0.000 0.847 105 Q CB -0.132 28.623 28.738 0.029 0.000 0.903 105 Q HN 0.654 nan 8.270 nan 0.000 0.433 106 G N 0.755 109.584 108.800 0.048 0.000 2.440 106 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 106 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 106 G C 1.395 176.333 174.900 0.063 0.000 1.154 106 G CA 1.429 46.559 45.100 0.050 0.000 0.767 106 G HN 0.271 nan 8.290 nan 0.000 0.552 107 T N 1.207 115.802 114.554 0.068 0.000 2.812 107 T HA 0.022 4.372 4.350 0.001 0.000 0.264 107 T C 2.416 177.171 174.700 0.091 0.000 1.042 107 T CA 0.830 62.969 62.100 0.065 0.000 1.140 107 T CB -0.116 68.791 68.868 0.065 0.000 0.870 107 T HN 0.262 nan 8.240 nan 0.000 0.445 108 I N 0.856 121.490 120.570 0.106 0.000 2.226 108 I HA -0.144 4.027 4.170 0.001 0.000 0.245 108 I C 2.314 178.485 176.117 0.089 0.000 1.100 108 I CA 0.834 62.198 61.300 0.105 0.000 1.374 108 I CB -0.381 37.670 38.000 0.086 0.000 1.057 108 I HN 0.162 nan 8.210 nan 0.000 0.413 109 L N 1.278 122.546 121.223 0.075 0.000 2.046 109 L HA -0.122 4.219 4.340 0.001 0.000 0.208 109 L C 2.600 179.517 176.870 0.078 0.000 1.077 109 L CA 2.073 56.953 54.840 0.066 0.000 0.747 109 L CB -0.979 41.111 42.059 0.051 0.000 0.896 109 L HN 0.197 nan 8.230 nan 0.000 0.432 110 A N -0.553 122.326 122.820 0.098 0.000 1.908 110 A HA -0.215 4.105 4.320 0.001 0.000 0.218 110 A C 2.303 180.002 177.584 0.192 0.000 1.181 110 A CA 2.196 54.322 52.037 0.149 0.000 0.627 110 A CB -0.886 18.236 19.000 0.203 0.000 0.818 110 A HN 0.500 nan 8.150 nan 0.000 0.445 111 L N -0.805 120.510 121.223 0.153 0.000 2.005 111 L HA -0.151 4.190 4.340 0.001 0.000 0.207 111 L C 2.592 179.542 176.870 0.133 0.000 1.072 111 L CA 1.238 56.165 54.840 0.144 0.000 0.744 111 L CB -0.568 41.559 42.059 0.113 0.000 0.895 111 L HN 0.256 nan 8.230 nan 0.000 0.433 112 V N 0.130 120.110 119.914 0.110 0.000 2.287 112 V HA -0.240 3.881 4.120 0.001 0.000 0.248 112 V C 2.605 178.743 176.094 0.072 0.000 1.053 112 V CA 2.072 64.428 62.300 0.092 0.000 1.027 112 V CB -1.415 30.455 31.823 0.078 0.000 0.646 112 V HN 0.595 nan 8.190 nan 0.000 0.447 113 G N -0.391 108.448 108.800 0.064 0.000 2.446 113 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 113 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 113 G C 1.791 176.712 174.900 0.035 0.000 1.168 113 G CA 1.134 46.257 45.100 0.038 0.000 0.771 113 G HN 0.623 nan 8.290 nan 0.000 0.551 114 A N 0.648 123.508 122.820 0.067 0.000 1.908 114 A HA -0.139 4.181 4.320 0.001 0.000 0.218 114 A C 2.130 179.764 177.584 0.084 0.000 1.181 114 A CA 2.171 54.257 52.037 0.081 0.000 0.627 114 A CB -0.576 18.565 19.000 0.235 0.000 0.818 114 A HN 0.381 nan 8.150 nan 0.000 0.445 115 D N -0.563 119.899 120.400 0.103 0.000 2.097 115 D HA -0.097 4.543 4.640 0.001 0.000 0.197 115 D C 2.101 178.425 176.300 0.041 0.000 0.984 115 D CA 1.541 55.599 54.000 0.096 0.000 0.826 115 D CB -0.355 40.523 40.800 0.129 0.000 0.973 115 D HN 0.367 nan 8.370 nan 0.000 0.460 116 G N 0.842 109.655 108.800 0.021 0.000 2.432 116 G HA2 -0.183 3.778 3.960 0.001 0.000 0.219 116 G HA3 -0.183 3.778 3.960 0.001 0.000 0.219 116 G C 1.954 176.846 174.900 -0.013 0.000 1.135 116 G CA 0.262 45.355 45.100 -0.012 0.000 0.767 116 G HN 0.317 nan 8.290 nan 0.000 0.550 117 I N 0.086 120.655 120.570 -0.002 0.000 2.202 117 I HA -0.156 4.014 4.170 0.001 0.000 0.242 117 I C 2.765 178.880 176.117 -0.003 0.000 1.091 117 I CA 1.095 62.392 61.300 -0.006 0.000 1.368 117 I CB -0.193 37.800 38.000 -0.012 0.000 1.058 117 I HN 0.227 nan 8.210 nan 0.000 0.410 118 M N 0.886 120.487 119.600 0.002 0.000 2.115 118 M HA -0.280 4.200 4.480 0.001 0.000 0.258 118 M C 2.266 178.565 176.300 -0.003 0.000 1.071 118 M CA 2.208 57.499 55.300 -0.014 0.000 1.100 118 M CB -0.061 32.537 32.600 -0.003 0.000 1.292 118 M HN 0.088 nan 8.290 nan 0.000 0.415 119 I N 0.076 120.664 120.570 0.030 0.000 2.202 119 I HA -0.136 4.035 4.170 0.001 0.000 0.242 119 I C 2.711 178.872 176.117 0.073 0.000 1.091 119 I CA 1.646 63.024 61.300 0.129 0.000 1.368 119 I CB -2.526 35.557 38.000 0.139 0.000 1.058 119 I HN 0.457 nan 8.210 nan 0.000 0.410 120 G N 1.267 110.059 108.800 -0.012 0.000 2.440 120 G HA2 -0.277 3.684 3.960 0.001 0.000 0.218 120 G HA3 -0.277 3.684 3.960 0.001 0.000 0.218 120 G C 1.723 176.529 174.900 -0.157 0.000 1.154 120 G CA 1.802 46.848 45.100 -0.090 0.000 0.767 120 G HN 0.493 nan 8.290 nan 0.000 0.552 121 T N -0.863 113.639 114.554 -0.087 0.000 2.821 121 T HA 0.057 4.407 4.350 0.001 0.000 0.267 121 T C 2.468 177.102 174.700 -0.109 0.000 1.046 121 T CA 1.508 63.563 62.100 -0.075 0.000 1.139 121 T CB -0.692 68.273 68.868 0.160 0.000 0.871 121 T HN 0.257 nan 8.240 nan 0.000 0.454 122 G N 1.629 110.384 108.800 -0.075 0.000 2.440 122 G HA2 -0.139 3.822 3.960 0.001 0.000 0.218 122 G HA3 -0.139 3.822 3.960 0.001 0.000 0.218 122 G C 1.449 176.217 174.900 -0.220 0.000 1.154 122 G CA 1.031 46.094 45.100 -0.061 0.000 0.767 122 G HN 0.466 nan 8.290 nan 0.000 0.552 123 L N 0.782 121.727 121.223 -0.463 0.000 2.027 123 L HA 0.011 4.351 4.340 0.001 0.000 0.206 123 L C 2.967 179.545 176.870 -0.486 0.000 1.074 123 L CA 1.434 55.797 54.840 -0.796 0.000 0.745 123 L CB -0.653 41.095 42.059 -0.517 0.000 0.898 123 L HN 0.089 nan 8.230 nan 0.000 0.433 124 V N 0.282 119.906 119.914 -0.484 0.000 2.287 124 V HA -0.251 3.870 4.120 0.001 0.000 0.248 124 V C 2.663 178.446 176.094 -0.519 0.000 1.053 124 V CA 1.865 63.782 62.300 -0.638 0.000 1.027 124 V CB -1.802 29.342 31.823 -1.131 0.000 0.646 124 V HN 0.636 nan 8.190 nan 0.000 0.447 125 G N -0.271 108.329 108.800 -0.334 0.000 2.476 125 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 125 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 125 G C 1.742 176.763 174.900 0.202 0.000 1.164 125 G CA 1.245 46.396 45.100 0.086 0.000 0.768 125 G HN 0.651 nan 8.290 nan 0.000 0.560 126 A N 0.072 123.014 122.820 0.203 0.000 1.969 126 A HA 0.205 4.526 4.320 0.001 0.000 0.218 126 A C 2.240 179.859 177.584 0.059 0.000 1.169 126 A CA 1.089 53.260 52.037 0.224 0.000 0.635 126 A CB -0.205 18.899 19.000 0.173 0.000 0.810 126 A HN 0.377 nan 8.150 nan 0.000 0.445 127 L N -0.577 120.622 121.223 -0.040 0.000 2.640 127 L HA 0.091 4.432 4.340 0.001 0.000 0.230 127 L C 0.241 177.099 176.870 -0.021 0.000 1.123 127 L CA -0.192 54.628 54.840 -0.034 0.000 0.900 127 L CB -0.045 41.944 42.059 -0.117 0.000 1.146 127 L HN 0.088 nan 8.230 nan 0.000 0.484 128 T N 0.558 115.091 114.554 -0.036 0.000 2.851 128 T HA 0.084 4.434 4.350 0.001 0.000 0.298 128 T C 1.176 175.908 174.700 0.055 0.000 0.977 128 T CA 0.024 62.138 62.100 0.023 0.000 1.126 128 T CB 1.191 70.119 68.868 0.100 0.000 0.916 128 T HN 0.183 nan 8.240 nan 0.000 0.529 129 K N 1.721 122.186 120.400 0.107 0.000 2.361 129 K HA 0.124 4.444 4.320 0.001 0.000 0.196 129 K C 0.254 176.941 176.600 0.145 0.000 1.039 129 K CA 0.262 56.643 56.287 0.158 0.000 1.001 129 K CB 0.476 33.051 32.500 0.124 0.000 0.795 129 K HN 0.309 nan 8.250 nan 0.000 0.495 130 V N 2.676 122.640 119.914 0.083 0.000 2.353 130 V HA -0.030 4.091 4.120 0.001 0.000 0.264 130 V C 0.783 176.880 176.094 0.005 0.000 1.049 130 V CA -0.344 61.938 62.300 -0.030 0.000 0.896 130 V CB 0.232 31.851 31.823 -0.340 0.000 1.025 130 V HN 0.193 nan 8.190 nan 0.000 0.475 131 Y N 4.702 124.979 120.300 -0.038 0.000 2.030 131 Y HA -0.329 4.221 4.550 0.001 0.000 0.272 131 Y C 2.552 178.501 175.900 0.083 0.000 1.185 131 Y CA 2.427 60.526 58.100 -0.003 0.000 1.120 131 Y CB -0.322 38.222 38.460 0.139 0.000 0.955 131 Y HN 0.603 nan 8.280 nan 0.000 0.495 132 S N -0.596 115.124 115.700 0.032 0.000 2.365 132 S HA -0.246 4.225 4.470 0.001 0.000 0.225 132 S C 1.782 176.520 174.600 0.229 0.000 1.039 132 S CA 1.637 59.895 58.200 0.096 0.000 1.033 132 S CB -0.766 62.470 63.200 0.060 0.000 0.887 132 S HN 0.549 nan 8.310 nan 0.000 0.447 133 Y N 1.842 122.184 120.300 0.070 0.000 2.333 133 Y HA 0.002 4.552 4.550 0.001 0.000 0.290 133 Y C 2.283 178.237 175.900 0.090 0.000 1.144 133 Y CA 0.129 58.264 58.100 0.058 0.000 1.228 133 Y CB -0.855 37.678 38.460 0.122 0.000 0.985 133 Y HN 0.218 nan 8.280 nan 0.000 0.542 134 R N -0.722 119.848 120.500 0.117 0.000 2.119 134 R HA -0.214 4.127 4.340 0.001 0.000 0.246 134 R C 1.817 178.079 176.300 -0.064 0.000 1.146 134 R CA 2.051 58.123 56.100 -0.047 0.000 0.962 134 R CB -0.684 29.291 30.300 -0.541 0.000 0.863 134 R HN 0.297 nan 8.270 nan 0.000 0.442 135 F N -0.547 119.501 119.950 0.163 0.000 2.615 135 F HA -0.028 4.500 4.527 0.001 0.000 0.297 135 F C 2.178 178.082 175.800 0.173 0.000 1.124 135 F CA 0.208 58.316 58.000 0.180 0.000 1.451 135 F CB -0.289 38.714 39.000 0.005 0.000 1.103 135 F HN -0.225 nan 8.300 nan 0.000 0.569 136 V N -0.829 119.191 119.914 0.176 0.000 2.343 136 V HA -0.300 3.820 4.120 0.001 0.000 0.247 136 V C 2.000 178.002 176.094 -0.153 0.000 1.051 136 V CA 1.722 63.979 62.300 -0.073 0.000 1.036 136 V CB -0.860 30.772 31.823 -0.319 0.000 0.654 136 V HN 0.424 nan 8.190 nan 0.000 0.451 137 W N -1.229 120.103 121.300 0.052 0.000 2.363 137 W HA -0.169 4.492 4.660 0.002 0.000 0.296 137 W C 2.456 178.933 176.519 -0.070 0.000 1.212 137 W CA 0.999 58.328 57.345 -0.027 0.000 1.260 137 W CB -0.600 28.834 29.460 -0.045 0.000 1.131 137 W HN 0.330 nan 8.180 nan 0.000 0.530 138 W N 1.314 122.588 121.300 -0.043 0.000 2.335 138 W HA -0.285 4.376 4.660 0.001 0.000 0.311 138 W C 2.434 178.910 176.519 -0.072 0.000 1.213 138 W CA 3.198 60.411 57.345 -0.219 0.000 1.274 138 W CB -0.724 28.623 29.460 -0.188 0.000 1.148 138 W HN -0.128 nan 8.180 nan 0.000 0.498 139 A N 0.311 123.246 122.820 0.191 0.000 1.883 139 A HA -0.210 4.111 4.320 0.001 0.000 0.217 139 A C 1.969 179.453 177.584 -0.168 0.000 1.186 139 A CA 2.197 54.226 52.037 -0.013 0.000 0.624 139 A CB -1.107 17.983 19.000 0.150 0.000 0.822 139 A HN 0.396 nan 8.150 nan 0.000 0.444 140 I N -0.649 119.856 120.570 -0.108 0.000 2.226 140 I HA -0.227 3.943 4.170 0.001 0.000 0.245 140 I C 2.824 178.869 176.117 -0.119 0.000 1.100 140 I CA 1.551 62.790 61.300 -0.101 0.000 1.374 140 I CB -0.219 37.743 38.000 -0.064 0.000 1.057 140 I HN 0.389 nan 8.210 nan 0.000 0.413 141 S N -0.177 115.433 115.700 -0.150 0.000 2.368 141 S HA -0.199 4.272 4.470 0.001 0.000 0.225 141 S C 2.112 176.551 174.600 -0.269 0.000 1.030 141 S CA 2.227 60.315 58.200 -0.187 0.000 0.999 141 S CB -0.332 62.728 63.200 -0.232 0.000 0.844 141 S HN 0.437 nan 8.310 nan 0.000 0.459 142 T N 1.831 116.101 114.554 -0.474 0.000 2.821 142 T HA 0.074 4.424 4.350 0.001 0.000 0.267 142 T C 2.046 176.608 174.700 -0.230 0.000 1.046 142 T CA 1.180 62.991 62.100 -0.482 0.000 1.139 142 T CB -0.611 67.712 68.868 -0.908 0.000 0.871 142 T HN 0.522 nan 8.240 nan 0.000 0.454 143 A N 1.420 124.131 122.820 -0.181 0.000 1.940 143 A HA 0.104 4.425 4.320 0.001 0.000 0.219 143 A C 2.614 180.186 177.584 -0.019 0.000 1.176 143 A CA 1.853 53.840 52.037 -0.083 0.000 0.631 143 A CB -1.021 17.929 19.000 -0.082 0.000 0.814 143 A HN 0.507 nan 8.150 nan 0.000 0.446 144 A N -0.704 122.097 122.820 -0.033 0.000 1.902 144 A HA -0.129 4.192 4.320 0.001 0.000 0.217 144 A C 2.272 179.918 177.584 0.104 0.000 1.181 144 A CA 1.842 53.898 52.037 0.031 0.000 0.623 144 A CB -0.538 18.461 19.000 -0.001 0.000 0.818 144 A HN 0.603 nan 8.150 nan 0.000 0.443 145 M N -0.424 119.204 119.600 0.047 0.000 2.080 145 M HA -0.141 4.339 4.480 0.001 0.000 0.260 145 M C 1.994 178.364 176.300 0.117 0.000 1.068 145 M CA 1.762 57.118 55.300 0.093 0.000 1.109 145 M CB -0.328 32.298 32.600 0.043 0.000 1.342 145 M HN 0.432 nan 8.290 nan 0.000 0.405 146 L N -0.957 120.318 121.223 0.086 0.000 2.042 146 L HA -0.264 4.077 4.340 0.001 0.000 0.210 146 L C 2.545 179.517 176.870 0.169 0.000 1.076 146 L CA 1.588 56.496 54.840 0.114 0.000 0.749 146 L CB -1.042 41.057 42.059 0.067 0.000 0.893 146 L HN 0.386 nan 8.230 nan 0.000 0.432 147 Y N 0.796 121.124 120.300 0.045 0.000 2.128 147 Y HA -0.273 4.278 4.550 0.001 0.000 0.284 147 Y C 2.389 178.369 175.900 0.134 0.000 1.154 147 Y CA 1.548 59.686 58.100 0.063 0.000 1.149 147 Y CB -0.169 38.292 38.460 0.000 0.000 0.976 147 Y HN 0.009 nan 8.280 nan 0.000 0.505 148 I N -0.223 120.428 120.570 0.135 0.000 2.127 148 I HA -0.373 3.798 4.170 0.001 0.000 0.241 148 I C 2.346 178.433 176.117 -0.051 0.000 1.075 148 I CA 1.636 62.948 61.300 0.020 0.000 1.334 148 I CB -0.603 37.459 38.000 0.103 0.000 1.040 148 I HN 0.245 nan 8.210 nan 0.000 0.405 149 L N -0.487 120.756 121.223 0.033 0.000 2.079 149 L HA -0.276 4.064 4.340 0.001 0.000 0.210 149 L C 2.726 179.704 176.870 0.180 0.000 1.081 149 L CA 1.579 56.462 54.840 0.072 0.000 0.752 149 L CB -1.013 41.145 42.059 0.165 0.000 0.896 149 L HN 0.296 nan 8.230 nan 0.000 0.433 150 Y N 0.764 121.099 120.300 0.058 0.000 2.128 150 Y HA -0.259 4.291 4.550 0.001 0.000 0.284 150 Y C 2.437 178.360 175.900 0.039 0.000 1.154 150 Y CA 1.867 60.053 58.100 0.143 0.000 1.149 150 Y CB -0.300 38.154 38.460 -0.011 0.000 0.976 150 Y HN -0.160 nan 8.280 nan 0.000 0.505 151 V N 0.648 120.463 119.914 -0.166 0.000 2.427 151 V HA -0.312 3.809 4.120 0.001 0.000 0.248 151 V C 2.438 178.209 176.094 -0.538 0.000 1.051 151 V CA 1.919 63.979 62.300 -0.401 0.000 1.048 151 V CB -0.759 30.783 31.823 -0.468 0.000 0.666 151 V HN 0.470 nan 8.190 nan 0.000 0.456 152 L N -1.560 119.444 121.223 -0.365 0.000 2.187 152 L HA -0.174 4.167 4.340 0.001 0.000 0.213 152 L C 2.189 178.889 176.870 -0.284 0.000 1.100 152 L CA 1.636 56.327 54.840 -0.248 0.000 0.765 152 L CB -0.451 41.415 42.059 -0.321 0.000 0.904 152 L HN 0.296 nan 8.230 nan 0.000 0.437 153 F N -2.388 117.390 119.950 -0.287 0.000 2.622 153 F HA 0.116 4.644 4.527 0.001 0.000 0.288 153 F C 1.438 176.786 175.800 -0.753 0.000 1.120 153 F CA 0.422 58.110 58.000 -0.520 0.000 1.423 153 F CB 0.241 38.771 39.000 -0.784 0.000 1.127 153 F HN -0.136 nan 8.300 nan 0.000 0.588 154 F N -1.860 117.929 119.950 -0.269 0.000 2.798 154 F HA 0.365 4.892 4.527 0.001 0.000 0.328 154 F C 1.936 177.526 175.800 -0.350 0.000 1.098 154 F CA 0.012 57.799 58.000 -0.355 0.000 1.172 154 F CB -0.010 38.593 39.000 -0.662 0.000 1.072 154 F HN -0.133 nan 8.300 nan 0.000 0.555 155 G N -0.644 107.973 108.800 -0.304 0.000 3.126 155 G HA2 0.213 4.174 3.960 0.001 0.000 0.224 155 G HA3 0.213 4.174 3.960 0.001 0.000 0.224 155 G C 0.019 174.699 174.900 -0.367 0.000 1.142 155 G CA 0.304 45.192 45.100 -0.353 0.000 0.759 155 G HN 0.017 nan 8.290 nan 0.000 0.550 164 R N -0.120 120.361 120.500 -0.031 0.000 2.623 164 R HA 0.235 4.576 4.340 0.001 0.000 0.271 164 R C -2.167 174.121 176.300 -0.020 0.000 1.043 164 R CA -1.257 54.833 56.100 -0.018 0.000 1.083 164 R CB -0.296 29.999 30.300 -0.008 0.000 0.974 164 R HN 0.326 nan 8.270 nan 0.000 0.436 165 P HA -0.215 nan 4.420 nan 0.000 0.219 165 P C 0.519 177.809 177.300 -0.015 0.000 1.146 165 P CA 1.383 64.475 63.100 -0.013 0.000 0.808 165 P CB 0.125 31.819 31.700 -0.010 0.000 0.779 166 E N -0.546 119.644 120.200 -0.016 0.000 2.051 166 E HA -0.123 4.228 4.350 0.001 0.000 0.192 166 E C 1.897 178.477 176.600 -0.034 0.000 0.991 166 E CA 1.099 57.486 56.400 -0.022 0.000 0.799 166 E CB -1.337 28.357 29.700 -0.011 0.000 0.748 166 E HN 0.009 nan 8.360 nan 0.000 0.449 167 V N 2.122 122.016 119.914 -0.033 0.000 2.231 167 V HA -0.352 3.769 4.120 0.001 0.000 0.248 167 V C 2.604 178.689 176.094 -0.015 0.000 1.054 167 V CA 2.171 64.443 62.300 -0.047 0.000 1.015 167 V CB -1.046 30.740 31.823 -0.062 0.000 0.638 167 V HN 0.463 nan 8.190 nan 0.000 0.444 168 A N -0.529 122.286 122.820 -0.008 0.000 1.873 168 A HA -0.302 4.019 4.320 0.001 0.000 0.218 168 A C 2.578 180.195 177.584 0.054 0.000 1.193 168 A CA 2.674 54.739 52.037 0.046 0.000 0.629 168 A CB -1.114 17.898 19.000 0.020 0.000 0.826 168 A HN 0.510 nan 8.150 nan 0.000 0.447 169 S N -1.273 114.428 115.700 0.002 0.000 2.365 169 S HA -0.180 4.290 4.470 0.001 0.000 0.225 169 S C 2.040 176.605 174.600 -0.058 0.000 1.039 169 S CA 2.421 60.605 58.200 -0.027 0.000 1.033 169 S CB -0.627 62.553 63.200 -0.033 0.000 0.887 169 S HN 0.640 nan 8.310 nan 0.000 0.447 170 T N 1.043 115.558 114.554 -0.066 0.000 2.857 170 T HA 0.037 4.388 4.350 0.001 0.000 0.266 170 T C 1.324 175.939 174.700 -0.142 0.000 1.048 170 T CA 1.141 63.163 62.100 -0.130 0.000 1.139 170 T CB -0.440 68.328 68.868 -0.168 0.000 0.874 170 T HN 0.547 nan 8.240 nan 0.000 0.455 171 F N 2.629 122.457 119.950 -0.203 0.000 2.171 171 F HA -0.051 4.476 4.527 0.001 0.000 0.300 171 F C 2.031 177.718 175.800 -0.188 0.000 1.090 171 F CA 1.143 59.015 58.000 -0.213 0.000 1.293 171 F CB -0.176 38.693 39.000 -0.218 0.000 1.013 171 F HN -0.096 nan 8.300 nan 0.000 0.486 172 K N 0.199 120.435 120.400 -0.272 0.000 2.097 172 K HA -0.089 4.232 4.320 0.001 0.000 0.205 172 K C 2.186 178.596 176.600 -0.317 0.000 1.050 172 K CA 1.525 57.614 56.287 -0.330 0.000 0.938 172 K CB -0.857 31.575 32.500 -0.114 0.000 0.718 172 K HN 0.276 nan 8.250 nan 0.000 0.442 173 V N 2.078 121.845 119.914 -0.245 0.000 2.270 173 V HA -0.199 3.922 4.120 0.001 0.000 0.245 173 V C 2.425 178.362 176.094 -0.262 0.000 1.043 173 V CA 1.467 63.643 62.300 -0.207 0.000 1.014 173 V CB -0.433 31.287 31.823 -0.171 0.000 0.645 173 V HN 0.205 nan 8.190 nan 0.000 0.447 174 L N -0.174 120.837 121.223 -0.354 0.000 2.141 174 L HA -0.125 4.216 4.340 0.001 0.000 0.209 174 L C 2.701 179.390 176.870 -0.301 0.000 1.094 174 L CA 1.526 56.132 54.840 -0.391 0.000 0.763 174 L CB -0.583 41.101 42.059 -0.625 0.000 0.908 174 L HN 0.316 nan 8.230 nan 0.000 0.437 175 R N 0.411 120.596 120.500 -0.524 0.000 2.120 175 R HA -0.154 4.187 4.340 0.001 0.000 0.234 175 R C 1.951 178.019 176.300 -0.387 0.000 1.123 175 R CA 1.463 57.196 56.100 -0.612 0.000 0.975 175 R CB -0.058 29.587 30.300 -1.092 0.000 0.866 175 R HN 0.371 nan 8.270 nan 0.000 0.446 176 N N 0.086 118.629 118.700 -0.263 0.000 2.216 176 N HA -0.096 4.645 4.740 0.001 0.000 0.183 176 N C 1.761 177.246 175.510 -0.042 0.000 1.017 176 N CA 1.214 54.205 53.050 -0.099 0.000 0.861 176 N CB -0.096 38.351 38.487 -0.066 0.000 0.986 176 N HN 0.056 nan 8.380 nan 0.000 0.428 177 V N 1.185 121.071 119.914 -0.047 0.000 2.407 177 V HA -0.203 3.917 4.120 0.001 0.000 0.248 177 V C 2.195 178.350 176.094 0.101 0.000 1.055 177 V CA 1.718 64.047 62.300 0.049 0.000 1.049 177 V CB -0.880 30.992 31.823 0.082 0.000 0.662 177 V HN 0.334 nan 8.190 nan 0.000 0.455 178 T N -0.268 114.284 114.554 -0.003 0.000 2.668 178 T HA -0.154 4.197 4.350 0.001 0.000 0.262 178 T C 1.984 176.569 174.700 -0.191 0.000 1.045 178 T CA 1.656 63.639 62.100 -0.196 0.000 1.152 178 T CB -0.268 68.314 68.868 -0.477 0.000 0.864 178 T HN 0.236 nan 8.240 nan 0.000 0.419 179 V N 1.346 121.177 119.914 -0.139 0.000 2.287 179 V HA -0.176 3.945 4.120 0.001 0.000 0.248 179 V C 2.655 178.827 176.094 0.131 0.000 1.053 179 V CA 1.504 63.816 62.300 0.020 0.000 1.027 179 V CB -0.621 31.278 31.823 0.127 0.000 0.646 179 V HN 0.310 nan 8.190 nan 0.000 0.447 180 V N -0.296 119.690 119.914 0.120 0.000 2.261 180 V HA -0.246 3.874 4.120 0.001 0.000 0.246 180 V C 2.215 178.428 176.094 0.199 0.000 1.047 180 V CA 2.177 64.561 62.300 0.139 0.000 1.015 180 V CB -0.532 31.350 31.823 0.099 0.000 0.642 180 V HN 0.451 nan 8.190 nan 0.000 0.446 181 L N -1.987 119.396 121.223 0.266 0.000 2.072 181 L HA -0.121 4.220 4.340 0.001 0.000 0.205 181 L C 2.460 179.643 176.870 0.521 0.000 1.079 181 L CA 1.439 56.484 54.840 0.342 0.000 0.752 181 L CB -0.664 41.626 42.059 0.385 0.000 0.906 181 L HN 0.358 nan 8.230 nan 0.000 0.436 182 W N 0.407 121.824 121.300 0.196 0.000 2.374 182 W HA -0.129 4.532 4.660 0.001 0.000 0.288 182 W C 2.834 179.476 176.519 0.206 0.000 1.218 182 W CA 0.975 58.417 57.345 0.161 0.000 1.245 182 W CB -1.065 28.385 29.460 -0.016 0.000 1.126 182 W HN 0.015 nan 8.180 nan 0.000 0.545 183 S N -0.163 115.766 115.700 0.381 0.000 2.447 183 S HA -0.065 4.406 4.470 0.001 0.000 0.233 183 S C 1.996 176.743 174.600 0.244 0.000 1.006 183 S CA 1.146 59.504 58.200 0.263 0.000 0.957 183 S CB -0.511 62.807 63.200 0.197 0.000 0.773 183 S HN 0.238 nan 8.310 nan 0.000 0.507 184 A N 0.057 123.015 122.820 0.230 0.000 2.014 184 A HA 0.031 4.352 4.320 0.001 0.000 0.218 184 A C 1.677 179.351 177.584 0.150 0.000 1.163 184 A CA 0.775 52.890 52.037 0.130 0.000 0.652 184 A CB -0.666 18.346 19.000 0.021 0.000 0.808 184 A HN 0.508 nan 8.150 nan 0.000 0.449 185 Y N 0.723 121.111 120.300 0.147 0.000 2.181 185 Y HA -0.121 4.429 4.550 0.001 0.000 0.288 185 Y C -0.101 176.012 175.900 0.356 0.000 1.146 185 Y CA 2.045 60.291 58.100 0.244 0.000 1.164 185 Y CB -1.390 37.064 38.460 -0.010 0.000 0.982 185 Y HN 0.329 nan 8.280 nan 0.000 0.515 186 P HA -0.135 nan 4.420 nan 0.000 0.217 186 P C 1.776 179.520 177.300 0.740 0.000 1.150 186 P CA 1.596 65.051 63.100 0.591 0.000 0.832 186 P CB -0.086 31.801 31.700 0.312 0.000 0.787 187 V N 0.042 120.232 119.914 0.460 0.000 2.343 187 V HA -0.189 3.932 4.120 0.001 0.000 0.247 187 V C 2.756 179.004 176.094 0.256 0.000 1.051 187 V CA 1.665 64.163 62.300 0.331 0.000 1.036 187 V CB -1.287 30.655 31.823 0.199 0.000 0.654 187 V HN -0.053 nan 8.190 nan 0.000 0.451 188 V N -1.226 118.797 119.914 0.182 0.000 2.295 188 V HA -0.301 3.819 4.120 0.001 0.000 0.246 188 V C 2.033 178.232 176.094 0.176 0.000 1.049 188 V CA 2.390 64.678 62.300 -0.021 0.000 1.024 188 V CB -0.811 30.726 31.823 -0.477 0.000 0.648 188 V HN 0.730 nan 8.190 nan 0.000 0.447 189 W N 0.232 121.716 121.300 0.307 0.000 2.317 189 W HA -0.292 4.369 4.660 0.001 0.000 0.318 189 W C 2.323 179.000 176.519 0.263 0.000 1.227 189 W CA 2.160 59.774 57.345 0.448 0.000 1.269 189 W CB -0.325 29.524 29.460 0.648 0.000 1.155 189 W HN 0.198 nan 8.180 nan 0.000 0.484 190 L N 1.141 122.738 121.223 0.623 0.000 2.083 190 L HA -0.160 4.181 4.340 0.001 0.000 0.209 190 L C 2.237 179.194 176.870 0.145 0.000 1.083 190 L CA 2.300 57.293 54.840 0.255 0.000 0.752 190 L CB -0.826 41.156 42.059 -0.128 0.000 0.899 190 L HN 0.307 nan 8.230 nan 0.000 0.433 191 I N -3.996 116.645 120.570 0.119 0.000 3.226 191 I HA 0.300 4.471 4.170 0.001 0.000 0.277 191 I C 1.355 177.501 176.117 0.049 0.000 1.243 191 I CA 0.378 61.715 61.300 0.062 0.000 1.459 191 I CB -1.017 37.004 38.000 0.035 0.000 1.093 191 I HN 0.147 nan 8.210 nan 0.000 0.453 192 G N 1.439 110.261 108.800 0.036 0.000 2.574 192 G HA2 0.215 4.175 3.960 0.001 0.000 0.248 192 G HA3 0.215 4.175 3.960 0.001 0.000 0.248 192 G C 1.013 175.921 174.900 0.014 0.000 1.422 192 G CA 0.361 45.470 45.100 0.015 0.000 1.051 192 G HN 0.316 nan 8.290 nan 0.000 0.560 193 S N -1.102 114.616 115.700 0.030 0.000 2.423 193 S HA -0.088 4.383 4.470 0.001 0.000 0.231 193 S C 1.780 176.434 174.600 0.091 0.000 1.014 193 S CA 1.740 59.984 58.200 0.073 0.000 0.965 193 S CB -0.138 63.118 63.200 0.094 0.000 0.785 193 S HN 0.543 nan 8.310 nan 0.000 0.495 194 E N 1.566 121.671 120.200 -0.158 0.000 2.216 194 E HA 0.211 4.562 4.350 0.001 0.000 0.192 194 E C 1.598 177.767 176.600 -0.719 0.000 0.988 194 E CA 0.847 56.944 56.400 -0.505 0.000 0.834 194 E CB -0.318 28.660 29.700 -1.204 0.000 0.772 194 E HN 0.652 nan 8.360 nan 0.000 0.479 195 G N -0.533 108.001 108.800 -0.445 0.000 3.434 195 G HA2 0.334 4.295 3.960 0.001 0.000 0.192 195 G HA3 0.334 4.295 3.960 0.001 0.000 0.192 195 G C 0.947 176.076 174.900 0.382 0.000 1.704 195 G CA 0.179 45.239 45.100 -0.068 0.000 0.936 195 G HN 0.205 nan 8.290 nan 0.000 0.623 196 A N -1.136 121.905 122.820 0.368 0.000 2.167 196 A HA 0.424 4.744 4.320 0.001 0.000 0.214 196 A C 1.901 179.629 177.584 0.239 0.000 1.151 196 A CA 1.540 53.785 52.037 0.347 0.000 0.735 196 A CB -0.701 18.386 19.000 0.145 0.000 0.802 196 A HN 2.220 nan 8.150 nan 0.000 0.467 197 G N -0.771 108.131 108.800 0.170 0.000 2.176 197 G HA2 -0.273 3.688 3.960 0.001 0.000 0.252 197 G HA3 -0.273 3.688 3.960 0.001 0.000 0.252 197 G C 0.678 175.620 174.900 0.070 0.000 1.024 197 G CA 0.548 45.716 45.100 0.113 0.000 0.755 197 G HN 0.421 nan 8.290 nan 0.000 0.507 198 I N -0.918 119.688 120.570 0.060 0.000 2.233 198 I HA 0.001 4.172 4.170 0.001 0.000 0.243 198 I C 1.202 177.332 176.117 0.022 0.000 1.093 198 I CA 1.221 62.543 61.300 0.036 0.000 1.380 198 I CB 0.087 38.105 38.000 0.030 0.000 1.067 198 I HN 0.117 nan 8.210 nan 0.000 0.413 199 V N 2.201 122.126 119.914 0.018 0.000 2.417 199 V HA 0.289 4.409 4.120 0.001 0.000 0.291 199 V C -2.161 173.943 176.094 0.017 0.000 1.024 199 V CA -1.675 60.628 62.300 0.006 0.000 0.861 199 V CB 1.028 32.840 31.823 -0.018 0.000 0.985 199 V HN 0.017 nan 8.190 nan 0.000 0.436 200 P HA 0.045 nan 4.420 nan 0.000 0.270 200 P C 0.766 178.101 177.300 0.059 0.000 1.227 200 P CA -0.353 62.772 63.100 0.043 0.000 0.788 200 P CB 0.604 32.333 31.700 0.048 0.000 0.926 201 L N 2.723 123.998 121.223 0.087 0.000 2.042 201 L HA -0.214 4.126 4.340 0.001 0.000 0.210 201 L C 1.795 178.756 176.870 0.152 0.000 1.076 201 L CA 2.307 57.227 54.840 0.132 0.000 0.749 201 L CB -1.789 40.368 42.059 0.163 0.000 0.893 201 L HN 0.526 nan 8.230 nan 0.000 0.432 202 N N -1.126 117.670 118.700 0.159 0.000 2.188 202 N HA -0.197 4.543 4.740 0.001 0.000 0.184 202 N C 1.663 177.275 175.510 0.170 0.000 1.018 202 N CA 1.590 54.782 53.050 0.237 0.000 0.858 202 N CB -0.365 38.271 38.487 0.248 0.000 0.989 202 N HN 0.292 nan 8.380 nan 0.000 0.426 203 I N 1.219 121.826 120.570 0.062 0.000 2.353 203 I HA -0.147 4.024 4.170 0.001 0.000 0.248 203 I C 2.496 178.533 176.117 -0.133 0.000 1.119 203 I CA 1.103 62.364 61.300 -0.066 0.000 1.417 203 I CB -1.397 36.573 38.000 -0.051 0.000 1.078 203 I HN 0.489 nan 8.210 nan 0.000 0.421 204 E N 1.082 121.243 120.200 -0.065 0.000 2.077 204 E HA -0.212 4.138 4.350 0.001 0.000 0.193 204 E C 1.991 178.547 176.600 -0.072 0.000 0.989 204 E CA 2.106 58.437 56.400 -0.116 0.000 0.800 204 E CB 0.087 29.780 29.700 -0.012 0.000 0.746 204 E HN 0.371 nan 8.360 nan 0.000 0.452 205 T N 1.564 116.153 114.554 0.059 0.000 2.788 205 T HA -0.155 4.196 4.350 0.001 0.000 0.268 205 T C 1.777 176.486 174.700 0.015 0.000 1.044 205 T CA 1.155 63.334 62.100 0.132 0.000 1.139 205 T CB -0.280 68.692 68.868 0.173 0.000 0.867 205 T HN 0.182 nan 8.240 nan 0.000 0.454 206 L N 1.217 122.259 121.223 -0.301 0.000 2.017 206 L HA 0.010 4.351 4.340 0.001 0.000 0.208 206 L C 2.111 178.762 176.870 -0.365 0.000 1.073 206 L CA 1.601 56.043 54.840 -0.663 0.000 0.745 206 L CB -0.784 40.502 42.059 -1.289 0.000 0.894 206 L HN 0.232 nan 8.230 nan 0.000 0.432 207 L N -1.504 119.529 121.223 -0.317 0.000 1.990 207 L HA -0.246 4.095 4.340 0.001 0.000 0.213 207 L C 2.513 179.259 176.870 -0.206 0.000 1.072 207 L CA 1.484 56.146 54.840 -0.296 0.000 0.755 207 L CB -0.893 40.940 42.059 -0.377 0.000 0.889 207 L HN 0.214 nan 8.230 nan 0.000 0.432 208 F N -0.814 119.098 119.950 -0.063 0.000 2.293 208 F HA -0.188 4.340 4.527 0.001 0.000 0.300 208 F C 2.502 178.376 175.800 0.125 0.000 1.086 208 F CA 1.025 59.040 58.000 0.025 0.000 1.375 208 F CB -0.482 38.625 39.000 0.179 0.000 1.045 208 F HN 0.082 nan 8.300 nan 0.000 0.516 209 M N -0.472 119.289 119.600 0.269 0.000 2.156 209 M HA -0.116 4.365 4.480 0.001 0.000 0.264 209 M C 2.001 178.350 176.300 0.083 0.000 1.067 209 M CA 1.397 56.825 55.300 0.213 0.000 1.131 209 M CB -0.417 32.274 32.600 0.153 0.000 1.368 209 M HN 0.003 nan 8.290 nan 0.000 0.416 210 V N 1.227 121.138 119.914 -0.004 0.000 2.427 210 V HA -0.276 3.844 4.120 0.001 0.000 0.248 210 V C 2.484 178.593 176.094 0.025 0.000 1.051 210 V CA 1.398 63.683 62.300 -0.025 0.000 1.048 210 V CB -0.733 31.032 31.823 -0.097 0.000 0.666 210 V HN 0.461 nan 8.190 nan 0.000 0.456 211 L N -0.434 120.800 121.223 0.018 0.000 2.027 211 L HA -0.142 4.199 4.340 0.001 0.000 0.206 211 L C 2.425 179.429 176.870 0.224 0.000 1.074 211 L CA 1.566 56.429 54.840 0.039 0.000 0.745 211 L CB -0.799 41.084 42.059 -0.294 0.000 0.898 211 L HN 0.283 nan 8.230 nan 0.000 0.433 212 D N -0.043 120.549 120.400 0.320 0.000 2.092 212 D HA -0.172 4.469 4.640 0.001 0.000 0.193 212 D C 2.335 178.776 176.300 0.236 0.000 0.994 212 D CA 1.375 55.597 54.000 0.371 0.000 0.828 212 D CB -0.358 40.736 40.800 0.489 0.000 0.963 212 D HN 0.083 nan 8.370 nan 0.000 0.450 213 V N 0.937 120.939 119.914 0.146 0.000 2.343 213 V HA -0.218 3.902 4.120 0.001 0.000 0.247 213 V C 2.487 178.668 176.094 0.145 0.000 1.051 213 V CA 1.758 64.121 62.300 0.105 0.000 1.036 213 V CB -0.517 31.327 31.823 0.034 0.000 0.654 213 V HN 0.132 nan 8.190 nan 0.000 0.451 214 S N 0.351 116.139 115.700 0.146 0.000 2.383 214 S HA -0.085 4.386 4.470 0.001 0.000 0.227 214 S C 2.125 176.870 174.600 0.242 0.000 1.026 214 S CA 1.287 59.588 58.200 0.167 0.000 0.981 214 S CB -0.384 62.898 63.200 0.137 0.000 0.818 214 S HN 0.652 nan 8.310 nan 0.000 0.472 215 A N 1.081 124.059 122.820 0.262 0.000 2.067 215 A HA 0.061 4.382 4.320 0.001 0.000 0.217 215 A C 1.979 179.707 177.584 0.240 0.000 1.156 215 A CA 0.881 53.096 52.037 0.295 0.000 0.683 215 A CB -0.056 19.106 19.000 0.271 0.000 0.808 215 A HN 0.387 nan 8.150 nan 0.000 0.455 216 K N -1.091 119.455 120.400 0.243 0.000 2.218 216 K HA 0.150 4.471 4.320 0.001 0.000 0.214 216 K C 1.789 178.609 176.600 0.366 0.000 1.033 216 K CA 0.924 57.361 56.287 0.250 0.000 0.949 216 K CB -0.193 32.446 32.500 0.231 0.000 0.993 216 K HN 0.164 nan 8.250 nan 0.000 0.464 217 V N 1.229 121.340 119.914 0.329 0.000 2.407 217 V HA -0.094 4.027 4.120 0.001 0.000 0.245 217 V C 2.332 178.648 176.094 0.370 0.000 1.041 217 V CA 2.138 64.670 62.300 0.386 0.000 1.040 217 V CB -0.834 31.094 31.823 0.174 0.000 0.671 217 V HN 0.538 nan 8.190 nan 0.000 0.455 218 G N -0.367 108.591 108.800 0.264 0.000 2.446 218 G HA2 -0.328 3.633 3.960 0.001 0.000 0.217 218 G HA3 -0.328 3.633 3.960 0.001 0.000 0.217 218 G C 1.571 176.616 174.900 0.241 0.000 1.168 218 G CA 1.120 46.350 45.100 0.217 0.000 0.771 218 G HN 0.460 nan 8.290 nan 0.000 0.551 219 F N 2.456 122.483 119.950 0.128 0.000 2.095 219 F HA 0.011 4.539 4.527 0.001 0.000 0.298 219 F C 2.559 178.376 175.800 0.028 0.000 1.104 219 F CA 1.729 59.774 58.000 0.074 0.000 1.232 219 F CB -0.567 38.495 39.000 0.103 0.000 0.987 219 F HN 0.107 nan 8.300 nan 0.000 0.475 220 G N 0.537 109.547 108.800 0.351 0.000 2.408 220 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 220 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 220 G C 1.812 176.670 174.900 -0.070 0.000 1.150 220 G CA 0.974 46.063 45.100 -0.017 0.000 0.776 220 G HN 0.442 nan 8.290 nan 0.000 0.542 221 L N 0.059 121.439 121.223 0.261 0.000 1.994 221 L HA -0.056 4.284 4.340 0.001 0.000 0.208 221 L C 2.867 179.773 176.870 0.059 0.000 1.071 221 L CA 0.916 55.919 54.840 0.271 0.000 0.745 221 L CB -0.383 41.837 42.059 0.268 0.000 0.892 221 L HN 0.188 nan 8.230 nan 0.000 0.431 222 I N -0.607 119.950 120.570 -0.022 0.000 2.151 222 I HA -0.341 3.829 4.170 0.001 0.000 0.243 222 I C 2.488 178.479 176.117 -0.211 0.000 1.080 222 I CA 1.214 62.441 61.300 -0.122 0.000 1.339 222 I CB -0.316 37.568 38.000 -0.193 0.000 1.039 222 I HN 0.244 nan 8.210 nan 0.000 0.409 223 L N 0.693 121.725 121.223 -0.318 0.000 1.994 223 L HA -0.149 4.192 4.340 0.001 0.000 0.208 223 L C 2.124 178.780 176.870 -0.357 0.000 1.071 223 L CA 1.904 56.500 54.840 -0.407 0.000 0.745 223 L CB -0.509 41.270 42.059 -0.466 0.000 0.892 223 L HN 0.145 nan 8.230 nan 0.000 0.431 224 L N -0.680 120.349 121.223 -0.323 0.000 2.552 224 L HA -0.000 4.340 4.340 0.001 0.000 0.227 224 L C 2.189 178.996 176.870 -0.105 0.000 1.146 224 L CA 0.141 54.772 54.840 -0.348 0.000 0.858 224 L CB -0.437 41.363 42.059 -0.432 0.000 0.969 224 L HN 0.281 nan 8.230 nan 0.000 0.451 225 R N -0.653 119.820 120.500 -0.044 0.000 2.237 225 R HA 0.113 4.453 4.340 0.001 0.000 0.195 225 R C 1.108 177.420 176.300 0.020 0.000 0.956 225 R CA 0.059 56.183 56.100 0.040 0.000 1.029 225 R CB 0.230 30.563 30.300 0.055 0.000 0.972 225 R HN 0.117 nan 8.270 nan 0.000 0.493 226 S N 0.779 116.447 115.700 -0.053 0.000 2.572 226 S HA 0.052 4.523 4.470 0.001 0.000 0.279 226 S C 1.020 175.639 174.600 0.031 0.000 1.341 226 S CA -0.275 57.892 58.200 -0.055 0.000 1.043 226 S CB 1.273 64.381 63.200 -0.154 0.000 0.887 226 S HN 0.031 nan 8.310 nan 0.000 0.516 227 R N 2.985 123.530 120.500 0.074 0.000 2.310 227 R HA 0.358 4.699 4.340 0.001 0.000 0.202 227 R C 1.926 178.321 176.300 0.159 0.000 0.933 227 R CA 0.927 57.149 56.100 0.202 0.000 1.054 227 R CB -0.926 29.435 30.300 0.102 0.000 0.985 227 R HN 0.725 nan 8.270 nan 0.000 0.489 228 A N 0.736 123.559 122.820 0.006 0.000 2.125 228 A HA -0.103 4.217 4.320 0.001 0.000 0.219 228 A C 1.801 179.339 177.584 -0.077 0.000 1.156 228 A CA 1.366 53.370 52.037 -0.054 0.000 0.671 228 A CB -0.743 18.171 19.000 -0.144 0.000 0.794 228 A HN 0.518 nan 8.150 nan 0.000 0.459 229 I N -5.338 115.146 120.570 -0.142 0.000 3.578 229 I HA 0.285 4.456 4.170 0.001 0.000 0.295 229 I C -0.022 176.079 176.117 -0.028 0.000 1.280 229 I CA -0.195 61.007 61.300 -0.163 0.000 1.347 229 I CB -0.087 37.670 38.000 -0.404 0.000 1.051 229 I HN 0.026 nan 8.210 nan 0.000 0.460 230 F N 2.089 122.097 119.950 0.096 0.000 2.397 230 F HA 0.682 5.210 4.527 0.001 0.000 0.331 230 F C 1.446 177.289 175.800 0.071 0.000 1.090 230 F CA -0.495 57.560 58.000 0.092 0.000 1.065 230 F CB 1.090 40.125 39.000 0.059 0.000 1.184 230 F HN -0.081 nan 8.300 nan 0.000 0.499 231 G N 0.000 108.950 108.800 0.249 0.000 5.446 231 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 231 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 231 G CA 0.000 45.188 45.100 0.147 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925