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 2j0y_1_E DATA FIRST_RESID 71 DATA SEQUENCE NPcLTGPRTc KDLLDRGHFL SGWHTIYLPD cRPLTVLcDM DTDGGGWTVF DATA SEQUENCE QRRVDGSVDF YRDWATYKQG FGSRLGEFWL GNDNIHALTA QGTSELRTDL DATA SEQUENCE VDFEDNYQFA KYRSFKVADE AEKYNLVLGA FVEGSAGDSL TFHNNQSFST DATA SEQUENCE KDQDNDLNTG NcAVMFQGAW WYKNcHTSNL NGRYLRGTHG SFANGINWKS DATA SEQUENCE GKGYNYSYKV SEMKVRPA 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 71 N HA 0.000 nan 4.740 nan 0.000 0.220 71 N C 0.000 175.437 175.510 -0.122 0.000 1.280 71 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 71 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 72 P HA 0.226 nan 4.420 nan 0.000 0.231 72 P C 1.737 178.679 177.300 -0.597 0.000 1.168 72 P CA 0.379 63.322 63.100 -0.263 0.000 0.779 72 P CB 0.090 31.697 31.700 -0.154 0.000 0.844 73 c N -0.549 117.716 118.600 -0.559 0.000 2.453 73 c HA -0.058 4.512 4.570 0.001 0.000 0.277 73 c C 2.449 176.291 174.090 -0.413 0.000 1.262 73 c CA 0.562 56.479 56.329 -0.687 0.000 1.718 73 c CB -1.604 40.759 42.510 -0.246 0.000 2.031 73 c HN 0.118 nan 8.230 nan 0.000 0.480 74 L N 0.844 121.923 121.223 -0.240 0.000 2.291 74 L HA -0.036 4.304 4.340 0.001 0.000 0.214 74 L C 2.695 179.485 176.870 -0.134 0.000 1.120 74 L CA 1.997 56.750 54.840 -0.144 0.000 0.799 74 L CB -0.623 41.379 42.059 -0.095 0.000 0.925 74 L HN 0.649 nan 8.230 nan 0.000 0.446 75 T N -4.030 110.424 114.554 -0.167 0.000 3.037 75 T HA 0.137 4.487 4.350 0.001 0.000 0.251 75 T C 1.062 175.693 174.700 -0.116 0.000 1.079 75 T CA 0.239 62.269 62.100 -0.117 0.000 1.067 75 T CB -0.066 68.747 68.868 -0.092 0.000 0.948 75 T HN 0.192 nan 8.240 nan 0.000 0.496 76 G N 2.968 111.643 108.800 -0.210 0.000 2.599 76 G HA2 0.543 4.504 3.960 0.001 0.000 0.264 76 G HA3 0.543 4.504 3.960 0.001 0.000 0.264 76 G C -2.596 172.318 174.900 0.025 0.000 1.200 76 G CA -1.422 43.622 45.100 -0.093 0.000 0.896 76 G HN 0.218 nan 8.290 nan 0.000 0.536 77 P HA 0.252 nan 4.420 nan 0.000 0.274 77 P C -0.156 177.203 177.300 0.097 0.000 1.231 77 P CA -0.418 62.711 63.100 0.048 0.000 0.790 77 P CB 1.408 33.097 31.700 -0.019 0.000 0.951 78 R N -0.178 120.342 120.500 0.033 0.000 2.373 78 R HA 0.206 4.546 4.340 0.001 0.000 0.221 78 R C 0.863 177.157 176.300 -0.010 0.000 0.893 78 R CA 0.453 56.574 56.100 0.035 0.000 1.049 78 R CB -0.512 29.801 30.300 0.022 0.000 1.119 78 R HN 0.641 nan 8.270 nan 0.000 0.535 79 T N -4.463 110.066 114.554 -0.042 0.000 2.816 79 T HA 0.222 4.572 4.350 0.001 0.000 0.299 79 T C 1.004 175.640 174.700 -0.108 0.000 1.230 79 T CA -0.722 61.338 62.100 -0.066 0.000 1.007 79 T CB 1.574 70.399 68.868 -0.071 0.000 1.289 79 T HN -0.035 nan 8.240 nan 0.000 0.508 80 c N 0.456 118.985 118.600 -0.118 0.000 2.432 80 c HA 0.062 4.632 4.570 0.001 0.000 0.280 80 c C 2.669 176.648 174.090 -0.185 0.000 1.353 80 c CA 0.925 57.154 56.329 -0.168 0.000 1.766 80 c CB -1.206 41.230 42.510 -0.125 0.000 1.924 80 c HN 1.053 nan 8.230 nan 0.000 0.509 81 K N 1.677 121.975 120.400 -0.170 0.000 2.057 81 K HA -0.117 4.204 4.320 0.001 0.000 0.207 81 K C 1.416 177.928 176.600 -0.147 0.000 1.049 81 K CA 1.767 57.948 56.287 -0.177 0.000 0.931 81 K CB -0.505 31.884 32.500 -0.185 0.000 0.714 81 K HN 0.355 nan 8.250 nan 0.000 0.440 82 D N 0.274 120.598 120.400 -0.126 0.000 2.123 82 D HA -0.166 4.474 4.640 0.001 0.000 0.196 82 D C 1.898 178.126 176.300 -0.120 0.000 0.992 82 D CA 1.194 55.132 54.000 -0.103 0.000 0.833 82 D CB -0.178 40.576 40.800 -0.078 0.000 0.954 82 D HN 0.185 nan 8.370 nan 0.000 0.455 83 L N 0.017 121.134 121.223 -0.177 0.000 2.017 83 L HA -0.166 4.174 4.340 0.001 0.000 0.208 83 L C 2.372 179.143 176.870 -0.165 0.000 1.073 83 L CA 0.530 55.228 54.840 -0.237 0.000 0.745 83 L CB -0.343 41.414 42.059 -0.503 0.000 0.894 83 L HN 0.088 nan 8.230 nan 0.000 0.432 84 L N -0.056 121.037 121.223 -0.217 0.000 2.042 84 L HA -0.245 4.095 4.340 0.001 0.000 0.210 84 L C 1.901 178.614 176.870 -0.261 0.000 1.076 84 L CA 1.919 56.606 54.840 -0.256 0.000 0.749 84 L CB -0.709 41.243 42.059 -0.178 0.000 0.893 84 L HN 0.231 nan 8.230 nan 0.000 0.432 85 D N -0.335 119.970 120.400 -0.158 0.000 2.219 85 D HA -0.134 4.507 4.640 0.001 0.000 0.205 85 D C 1.887 178.123 176.300 -0.106 0.000 0.970 85 D CA 1.041 54.975 54.000 -0.110 0.000 0.851 85 D CB -0.144 40.609 40.800 -0.078 0.000 0.943 85 D HN 0.397 nan 8.370 nan 0.000 0.488 86 R N -0.382 120.062 120.500 -0.093 0.000 2.335 86 R HA 0.304 4.644 4.340 0.001 0.000 0.223 86 R C 0.975 177.171 176.300 -0.172 0.000 0.940 86 R CA 0.411 56.478 56.100 -0.055 0.000 1.086 86 R CB 0.341 30.674 30.300 0.056 0.000 1.073 86 R HN 0.095 nan 8.270 nan 0.000 0.504 87 G N 0.946 109.522 108.800 -0.374 0.000 2.149 87 G HA2 -0.268 3.692 3.960 0.001 0.000 0.235 87 G HA3 -0.268 3.692 3.960 0.001 0.000 0.235 87 G C -0.751 173.629 174.900 -0.866 0.000 1.018 87 G CA -0.370 44.320 45.100 -0.684 0.000 0.728 87 G HN 0.471 nan 8.290 nan 0.000 0.508 88 H N -0.547 118.136 119.070 -0.645 0.000 2.787 88 H HA 0.529 5.085 4.556 0.000 0.000 0.275 88 H C 0.688 175.760 175.328 -0.426 0.000 1.183 88 H CA -0.550 55.263 56.048 -0.392 0.000 1.290 88 H CB 0.209 29.791 29.762 -0.301 0.000 1.438 88 H HN 0.196 nan 8.280 nan 0.000 0.487 89 F N 1.219 121.204 119.950 0.057 0.000 2.746 89 F HA 0.126 4.653 4.527 0.000 0.000 0.297 89 F C 0.006 175.839 175.800 0.055 0.000 1.113 89 F CA -0.151 57.870 58.000 0.036 0.000 1.367 89 F CB 0.370 39.374 39.000 0.006 0.000 1.111 89 F HN 0.322 nan 8.300 nan 0.000 0.590 90 L N 0.060 121.420 121.223 0.228 0.000 2.289 90 L HA 0.335 4.676 4.340 0.001 0.000 0.285 90 L C 0.598 177.574 176.870 0.178 0.000 1.049 90 L CA -0.655 54.293 54.840 0.179 0.000 0.804 90 L CB 1.095 43.248 42.059 0.156 0.000 1.195 90 L HN -0.178 nan 8.230 nan 0.000 0.428 91 S N 1.382 117.156 115.700 0.123 0.000 2.573 91 S HA 0.678 5.148 4.470 0.001 0.000 0.277 91 S C 0.406 175.059 174.600 0.088 0.000 1.346 91 S CA 0.316 58.570 58.200 0.091 0.000 1.034 91 S CB 0.741 63.966 63.200 0.042 0.000 0.879 91 S HN 1.004 nan 8.310 nan 0.000 0.528 92 G N 0.702 109.519 108.800 0.028 0.000 2.337 92 G HA2 0.259 4.219 3.960 0.001 0.000 0.298 92 G HA3 0.259 4.219 3.960 0.001 0.000 0.298 92 G C -2.218 172.566 174.900 -0.194 0.000 1.335 92 G CA -1.165 43.898 45.100 -0.060 0.000 0.875 92 G HN 0.570 nan 8.290 nan 0.000 0.579 93 W N 0.858 122.053 121.300 -0.175 0.000 2.335 93 W HA 0.685 5.345 4.660 -0.001 0.000 0.306 93 W C 0.295 176.604 176.519 -0.350 0.000 1.216 93 W CA 0.180 57.418 57.345 -0.178 0.000 1.237 93 W CB 0.873 30.228 29.460 -0.175 0.000 1.243 93 W HN 0.573 nan 8.180 nan 0.000 0.493 94 H N -0.180 118.918 119.070 0.047 0.000 2.865 94 H HA 0.435 4.991 4.556 0.000 0.000 0.372 94 H C -0.068 175.234 175.328 -0.043 0.000 1.173 94 H CA -1.052 54.977 56.048 -0.032 0.000 1.147 94 H CB 1.816 31.493 29.762 -0.142 0.000 1.805 94 H HN 0.191 nan 8.280 nan 0.000 0.553 95 T N 1.733 116.315 114.554 0.046 0.000 2.845 95 T HA 0.588 4.939 4.350 0.001 0.000 0.288 95 T C -0.023 174.600 174.700 -0.129 0.000 0.980 95 T CA -0.672 61.379 62.100 -0.081 0.000 1.071 95 T CB -0.147 68.629 68.868 -0.153 0.000 0.941 95 T HN 0.560 nan 8.240 nan 0.000 0.487 96 I N 1.120 121.567 120.570 -0.205 0.000 3.002 96 I HA 0.657 4.828 4.170 0.001 0.000 0.310 96 I C -1.621 174.312 176.117 -0.306 0.000 1.087 96 I CA -1.768 59.450 61.300 -0.137 0.000 1.017 96 I CB 1.916 39.877 38.000 -0.064 0.000 1.226 96 I HN 0.495 nan 8.210 nan 0.000 0.443 97 Y N 3.386 123.670 120.300 -0.026 0.000 2.342 97 Y HA 0.547 5.097 4.550 0.001 0.000 0.338 97 Y C 0.229 176.115 175.900 -0.023 0.000 0.965 97 Y CA -0.580 57.508 58.100 -0.020 0.000 1.159 97 Y CB 1.292 39.740 38.460 -0.019 0.000 1.157 97 Y HN 0.390 nan 8.280 nan 0.000 0.486 98 L N 5.531 126.783 121.223 0.048 0.000 2.483 98 L HA 0.004 4.344 4.340 0.001 0.000 0.277 98 L C -1.192 175.707 176.870 0.048 0.000 1.248 98 L CA -1.207 53.648 54.840 0.026 0.000 0.825 98 L CB 0.298 42.357 42.059 -0.000 0.000 1.096 98 L HN 0.441 nan 8.230 nan 0.000 0.512 99 P HA -0.165 nan 4.420 nan 0.000 0.219 99 P C 0.401 177.714 177.300 0.022 0.000 1.146 99 P CA 1.204 64.311 63.100 0.012 0.000 0.808 99 P CB -0.040 31.651 31.700 -0.014 0.000 0.779 100 D N -3.223 117.194 120.400 0.028 0.000 2.328 100 D HA 0.015 4.655 4.640 0.001 0.000 0.226 100 D C 0.256 176.586 176.300 0.051 0.000 1.066 100 D CA -0.220 53.800 54.000 0.034 0.000 0.861 100 D CB -1.147 39.673 40.800 0.033 0.000 0.912 100 D HN 0.033 nan 8.370 nan 0.000 0.521 101 c N -0.402 118.244 118.600 0.076 0.000 4.593 101 c HA -0.211 4.359 4.570 0.001 0.000 0.263 101 c C 0.836 175.033 174.090 0.178 0.000 1.378 101 c CA 0.009 56.419 56.329 0.135 0.000 1.666 101 c CB -2.700 39.860 42.510 0.083 0.000 1.603 101 c HN 0.656 nan 8.230 nan 0.000 0.704 102 R N 1.756 122.312 120.500 0.094 0.000 2.449 102 R HA 0.298 4.639 4.340 0.001 0.000 0.296 102 R C -2.277 174.004 176.300 -0.031 0.000 1.047 102 R CA -0.530 55.598 56.100 0.047 0.000 1.018 102 R CB 0.580 30.890 30.300 0.017 0.000 0.962 102 R HN 0.217 nan 8.270 nan 0.000 0.428 103 P HA 0.055 nan 4.420 nan 0.000 0.271 103 P C -1.139 176.022 177.300 -0.231 0.000 1.218 103 P CA -0.072 62.791 63.100 -0.394 0.000 0.780 103 P CB 0.675 32.182 31.700 -0.322 0.000 0.901 104 L N 1.833 122.906 121.223 -0.249 0.000 2.505 104 L HA 0.293 4.634 4.340 0.001 0.000 0.266 104 L C -0.821 175.989 176.870 -0.101 0.000 0.954 104 L CA -0.422 54.339 54.840 -0.131 0.000 0.852 104 L CB 2.189 44.196 42.059 -0.087 0.000 1.282 104 L HN 0.245 nan 8.230 nan 0.000 0.403 105 T N 4.098 118.624 114.554 -0.046 0.000 2.723 105 T HA 0.387 4.738 4.350 0.001 0.000 0.297 105 T C 0.023 174.850 174.700 0.212 0.000 0.925 105 T CA -0.240 61.888 62.100 0.047 0.000 1.030 105 T CB 0.716 69.592 68.868 0.013 0.000 0.905 105 T HN 0.414 nan 8.240 nan 0.000 0.502 106 V N 2.355 122.368 119.914 0.165 0.000 3.019 106 V HA 0.767 4.887 4.120 0.001 0.000 0.317 106 V C -0.437 175.463 176.094 -0.323 0.000 1.094 106 V CA -1.479 60.836 62.300 0.026 0.000 1.000 106 V CB 1.684 33.479 31.823 -0.046 0.000 1.060 106 V HN 0.581 nan 8.190 nan 0.000 0.443 107 L N 3.113 123.745 121.223 -0.985 0.000 2.260 107 L HA 0.584 4.924 4.340 0.001 0.000 0.289 107 L C -0.165 176.434 176.870 -0.451 0.000 1.057 107 L CA 0.178 54.271 54.840 -1.245 0.000 0.811 107 L CB 0.003 41.140 42.059 -1.537 0.000 1.184 107 L HN 0.929 nan 8.230 nan 0.000 0.429 108 c N 3.994 122.444 118.600 -0.250 0.000 2.307 108 c HA 0.351 4.922 4.570 0.001 0.000 0.340 108 c C 0.106 174.166 174.090 -0.050 0.000 1.275 108 c CA -0.766 55.506 56.329 -0.095 0.000 1.811 108 c CB 0.398 42.855 42.510 -0.088 0.000 2.372 108 c HN 0.726 nan 8.230 nan 0.000 0.531 109 D N 3.703 124.116 120.400 0.022 0.000 2.396 109 D HA 0.252 4.892 4.640 0.001 0.000 0.225 109 D C 0.517 176.893 176.300 0.127 0.000 1.121 109 D CA -0.286 53.755 54.000 0.068 0.000 0.853 109 D CB 0.717 41.558 40.800 0.068 0.000 1.043 109 D HN 0.346 nan 8.370 nan 0.000 0.500 110 M N 2.310 121.961 119.600 0.085 0.000 2.428 110 M HA 0.083 4.563 4.480 0.001 0.000 0.239 110 M C 0.824 177.191 176.300 0.111 0.000 1.121 110 M CA 0.133 55.486 55.300 0.088 0.000 1.019 110 M CB -0.046 32.603 32.600 0.082 0.000 1.485 110 M HN 0.281 nan 8.290 nan 0.000 0.484 111 D N 0.312 120.771 120.400 0.098 0.000 2.379 111 D HA 0.042 4.682 4.640 0.001 0.000 0.218 111 D C -0.073 176.259 176.300 0.053 0.000 1.006 111 D CA 0.824 54.863 54.000 0.065 0.000 0.893 111 D CB 0.731 41.553 40.800 0.036 0.000 1.019 111 D HN 0.072 nan 8.370 nan 0.000 0.503 112 T N 0.824 115.423 114.554 0.075 0.000 2.806 112 T HA 0.154 4.504 4.350 0.001 0.000 0.290 112 T C -0.356 174.427 174.700 0.138 0.000 0.966 112 T CA -0.318 61.789 62.100 0.012 0.000 1.060 112 T CB 1.248 70.032 68.868 -0.139 0.000 0.927 112 T HN 0.041 nan 8.240 nan 0.000 0.485 113 D N 1.859 122.280 120.400 0.035 0.000 2.686 113 D HA -0.205 4.435 4.640 0.001 0.000 0.235 113 D C 1.267 177.679 176.300 0.186 0.000 1.160 113 D CA 1.991 56.044 54.000 0.089 0.000 0.645 113 D CB -1.287 39.576 40.800 0.105 0.000 1.039 113 D HN 1.132 nan 8.370 nan 0.000 0.423 114 G N -1.522 107.336 108.800 0.097 0.000 2.253 114 G HA2 0.044 4.004 3.960 0.001 0.000 0.251 114 G HA3 0.044 4.004 3.960 0.001 0.000 0.251 114 G C 1.452 176.378 174.900 0.044 0.000 0.998 114 G CA 0.728 45.858 45.100 0.050 0.000 0.621 114 G HN 1.849 nan 8.290 nan 0.000 0.524 115 G N -1.039 107.840 108.800 0.132 0.000 2.782 115 G HA2 0.454 4.414 3.960 0.001 0.000 0.228 115 G HA3 0.454 4.414 3.960 0.001 0.000 0.228 115 G C 1.459 176.255 174.900 -0.173 0.000 1.372 115 G CA 1.304 46.466 45.100 0.104 0.000 0.862 115 G HN 2.588 nan 8.290 nan 0.000 0.547 116 G N -2.427 106.294 108.800 -0.132 0.000 2.132 116 G HA2 -0.104 3.856 3.960 0.001 0.000 0.228 116 G HA3 -0.104 3.856 3.960 0.001 0.000 0.228 116 G C 0.254 174.973 174.900 -0.301 0.000 1.000 116 G CA 0.879 45.831 45.100 -0.246 0.000 0.693 116 G HN 1.524 nan 8.290 nan 0.000 0.515 117 W N 0.451 121.708 121.300 -0.073 0.000 2.365 117 W HA 0.619 5.281 4.660 0.003 0.000 0.316 117 W C 0.546 177.018 176.519 -0.079 0.000 1.164 117 W CA -0.490 56.815 57.345 -0.067 0.000 1.204 117 W CB 1.281 30.696 29.460 -0.076 0.000 1.213 117 W HN 0.046 nan 8.180 nan 0.000 0.539 118 T N 2.893 117.564 114.554 0.194 0.000 2.744 118 T HA 0.348 4.698 4.350 0.001 0.000 0.291 118 T C -0.324 174.449 174.700 0.122 0.000 0.957 118 T CA -0.607 61.552 62.100 0.097 0.000 1.002 118 T CB 0.563 69.479 68.868 0.081 0.000 0.919 118 T HN 0.091 nan 8.240 nan 0.000 0.468 119 V N 5.721 125.653 119.914 0.030 0.000 2.406 119 V HA 0.267 4.388 4.120 0.001 0.000 0.272 119 V C 0.553 176.722 176.094 0.125 0.000 1.043 119 V CA -0.397 61.892 62.300 -0.018 0.000 0.915 119 V CB 0.113 31.919 31.823 -0.028 0.000 0.988 119 V HN 0.973 nan 8.190 nan 0.000 0.466 120 F N 1.323 121.269 119.950 -0.005 0.000 2.704 120 F HA 0.491 5.020 4.527 0.002 0.000 0.304 120 F C 0.506 176.166 175.800 -0.235 0.000 1.094 120 F CA -0.139 57.823 58.000 -0.063 0.000 1.275 120 F CB 0.358 39.220 39.000 -0.230 0.000 1.073 120 F HN 0.431 nan 8.300 nan 0.000 0.586 121 Q N 1.873 121.328 119.800 -0.576 0.000 2.315 121 Q HA 0.489 4.829 4.340 0.001 0.000 0.273 121 Q C -1.670 173.974 176.000 -0.593 0.000 1.053 121 Q CA -0.555 54.984 55.803 -0.440 0.000 0.817 121 Q CB 2.875 31.597 28.738 -0.026 0.000 1.326 121 Q HN 0.539 nan 8.270 nan 0.000 0.423 122 R N 2.628 122.741 120.500 -0.646 0.000 2.508 122 R HA 0.459 4.799 4.340 0.001 0.000 0.283 122 R C -1.327 174.855 176.300 -0.196 0.000 1.120 122 R CA -0.519 55.323 56.100 -0.431 0.000 0.958 122 R CB 1.137 31.166 30.300 -0.452 0.000 1.215 122 R HN 0.496 nan 8.270 nan 0.000 0.427 123 R N 3.108 123.517 120.500 -0.153 0.000 2.637 123 R HA 0.469 4.809 4.340 0.001 0.000 0.291 123 R C -0.428 175.883 176.300 0.018 0.000 0.963 123 R CA -0.683 55.367 56.100 -0.083 0.000 0.901 123 R CB 2.012 32.249 30.300 -0.105 0.000 1.160 123 R HN 0.460 nan 8.270 nan 0.000 0.457 124 V N 0.871 120.814 119.914 0.049 0.000 3.289 124 V HA -0.004 4.117 4.120 0.001 0.000 0.262 124 V C -0.618 175.468 176.094 -0.014 0.000 1.707 124 V CA 1.018 63.344 62.300 0.043 0.000 1.024 124 V CB 0.569 32.408 31.823 0.026 0.000 0.871 124 V HN 0.896 nan 8.190 nan 0.000 0.397 125 D N -1.531 118.682 120.400 -0.312 0.000 2.489 125 D HA 0.220 4.860 4.640 0.001 0.000 0.343 125 D C 1.264 177.001 176.300 -0.938 0.000 1.295 125 D CA 0.802 54.526 54.000 -0.459 0.000 0.908 125 D CB 0.005 40.718 40.800 -0.145 0.000 1.382 125 D HN 0.770 nan 8.370 nan 0.000 0.468 126 G N 0.831 108.839 108.800 -1.319 0.000 2.153 126 G HA2 -0.341 3.619 3.960 0.001 0.000 0.252 126 G HA3 -0.341 3.619 3.960 0.001 0.000 0.252 126 G C 1.105 175.879 174.900 -0.209 0.000 0.994 126 G CA 1.020 45.627 45.100 -0.822 0.000 0.698 126 G HN 0.925 nan 8.290 nan 0.000 0.521 127 S N -1.916 113.710 115.700 -0.124 0.000 2.522 127 S HA 0.434 4.904 4.470 0.001 0.000 0.227 127 S C 0.799 175.450 174.600 0.085 0.000 0.986 127 S CA 0.787 58.984 58.200 -0.004 0.000 0.929 127 S CB 0.704 63.907 63.200 0.004 0.000 0.769 127 S HN 0.854 nan 8.310 nan 0.000 0.529 128 V N 2.567 122.588 119.914 0.179 0.000 2.459 128 V HA 0.389 4.509 4.120 0.001 0.000 0.295 128 V C -0.580 175.735 176.094 0.367 0.000 1.029 128 V CA -1.016 61.443 62.300 0.266 0.000 0.874 128 V CB 1.626 33.659 31.823 0.350 0.000 0.985 128 V HN 0.223 nan 8.190 nan 0.000 0.438 129 D N 2.647 123.178 120.400 0.217 0.000 2.358 129 D HA 0.170 4.810 4.640 0.001 0.000 0.258 129 D C 0.081 176.487 176.300 0.177 0.000 1.223 129 D CA 0.202 54.327 54.000 0.209 0.000 0.886 129 D CB 0.733 41.584 40.800 0.084 0.000 1.120 129 D HN 0.378 nan 8.370 nan 0.000 0.482 130 F N 2.719 122.788 119.950 0.199 0.000 2.695 130 F HA 0.113 4.641 4.527 0.002 0.000 0.303 130 F C 0.382 176.365 175.800 0.305 0.000 1.091 130 F CA -0.444 57.729 58.000 0.289 0.000 1.300 130 F CB -0.035 39.201 39.000 0.394 0.000 1.071 130 F HN 0.394 nan 8.300 nan 0.000 0.578 131 Y N 3.282 123.700 120.300 0.197 0.000 2.667 131 Y HA 0.357 4.908 4.550 0.002 0.000 0.340 131 Y C 0.178 176.114 175.900 0.060 0.000 1.303 131 Y CA -0.923 57.265 58.100 0.147 0.000 1.769 131 Y CB -0.742 37.780 38.460 0.104 0.000 1.804 131 Y HN -0.167 nan 8.280 nan 0.000 0.451 132 R N 1.505 122.004 120.500 -0.002 0.000 2.902 132 R HA 0.296 4.636 4.340 0.001 0.000 0.258 132 R C -0.337 175.970 176.300 0.011 0.000 1.071 132 R CA -0.858 55.143 56.100 -0.164 0.000 1.024 132 R CB 0.798 30.753 30.300 -0.574 0.000 1.184 132 R HN 0.538 nan 8.270 nan 0.000 0.492 133 D N -0.867 119.524 120.400 -0.015 0.000 2.451 133 D HA -0.027 4.614 4.640 0.001 0.000 0.259 133 D C 0.995 177.456 176.300 0.268 0.000 1.201 133 D CA -0.592 53.469 54.000 0.100 0.000 1.028 133 D CB 0.551 41.384 40.800 0.056 0.000 1.095 133 D HN 0.497 nan 8.370 nan 0.000 0.539 134 W N 0.422 121.795 121.300 0.122 0.000 2.335 134 W HA -0.268 4.392 4.660 0.001 0.000 0.311 134 W C 1.813 178.450 176.519 0.196 0.000 1.213 134 W CA 2.352 59.809 57.345 0.187 0.000 1.274 134 W CB -0.447 29.100 29.460 0.146 0.000 1.148 134 W HN 0.532 nan 8.180 nan 0.000 0.498 135 A N 0.214 123.216 122.820 0.302 0.000 1.972 135 A HA -0.198 4.122 4.320 0.001 0.000 0.219 135 A C 1.915 179.546 177.584 0.079 0.000 1.169 135 A CA 2.456 54.601 52.037 0.179 0.000 0.635 135 A CB -1.160 17.942 19.000 0.171 0.000 0.810 135 A HN 0.332 nan 8.150 nan 0.000 0.446 136 T N -1.736 112.853 114.554 0.058 0.000 2.851 136 T HA -0.074 4.277 4.350 0.001 0.000 0.262 136 T C 1.718 176.464 174.700 0.077 0.000 1.043 136 T CA 1.444 63.544 62.100 0.000 0.000 1.140 136 T CB -0.410 68.346 68.868 -0.187 0.000 0.872 136 T HN 0.527 nan 8.240 nan 0.000 0.446 137 Y N 1.696 122.013 120.300 0.028 0.000 2.274 137 Y HA -0.084 4.466 4.550 -0.000 0.000 0.290 137 Y C 2.513 178.346 175.900 -0.111 0.000 1.145 137 Y CA 1.216 59.316 58.100 -0.002 0.000 1.203 137 Y CB -0.119 38.197 38.460 -0.240 0.000 0.984 137 Y HN 0.113 nan 8.280 nan 0.000 0.533 138 K N 0.776 121.100 120.400 -0.126 0.000 2.026 138 K HA -0.267 4.053 4.320 0.001 0.000 0.208 138 K C 1.957 178.534 176.600 -0.039 0.000 1.048 138 K CA 2.051 58.232 56.287 -0.177 0.000 0.929 138 K CB -0.198 32.246 32.500 -0.092 0.000 0.713 138 K HN 0.518 nan 8.250 nan 0.000 0.439 139 Q N -0.422 119.397 119.800 0.031 0.000 2.398 139 Q HA 0.154 4.495 4.340 0.001 0.000 0.204 139 Q C 0.331 176.359 176.000 0.046 0.000 0.932 139 Q CA 0.477 56.304 55.803 0.040 0.000 0.916 139 Q CB 0.477 29.244 28.738 0.048 0.000 1.024 139 Q HN 0.335 nan 8.270 nan 0.000 0.504 140 G N 1.164 110.030 108.800 0.110 0.000 2.663 140 G HA2 0.022 3.983 3.960 0.001 0.000 0.686 140 G HA3 0.022 3.983 3.960 0.001 0.000 0.686 140 G C -0.683 174.286 174.900 0.115 0.000 1.246 140 G CA -0.440 44.705 45.100 0.075 0.000 0.795 140 G HN 0.608 nan 8.290 nan 0.000 0.627 141 F N -1.179 118.767 119.950 -0.007 0.000 2.741 141 F HA 0.896 5.423 4.527 -0.001 0.000 0.311 141 F C 0.649 176.428 175.800 -0.035 0.000 1.149 141 F CA 0.121 58.070 58.000 -0.086 0.000 0.930 141 F CB 1.078 39.951 39.000 -0.212 0.000 1.312 141 F HN 2.498 nan 8.300 nan 0.000 0.450 142 G N 0.723 109.613 108.800 0.151 0.000 2.378 142 G HA2 0.402 4.362 3.960 0.001 0.000 0.198 142 G HA3 0.402 4.362 3.960 0.001 0.000 0.198 142 G C -1.365 173.579 174.900 0.074 0.000 1.223 142 G CA -0.352 44.826 45.100 0.130 0.000 1.088 142 G HN 1.660 nan 8.290 nan 0.000 0.530 143 S N -1.341 114.424 115.700 0.108 0.000 2.540 143 S HA 0.632 5.102 4.470 0.001 0.000 0.275 143 S C 1.000 175.550 174.600 -0.084 0.000 1.123 143 S CA -0.010 58.179 58.200 -0.018 0.000 0.907 143 S CB 1.779 64.994 63.200 0.025 0.000 1.081 143 S HN 0.753 nan 8.310 nan 0.000 0.476 144 R N 1.986 122.225 120.500 -0.435 0.000 2.237 144 R HA 0.040 4.381 4.340 0.001 0.000 0.219 144 R C 0.947 177.141 176.300 -0.178 0.000 1.080 144 R CA 0.908 56.515 56.100 -0.821 0.000 0.995 144 R CB -0.263 29.127 30.300 -1.515 0.000 0.875 144 R HN 0.495 nan 8.270 nan 0.000 0.462 145 L N -1.117 120.061 121.223 -0.076 0.000 2.554 145 L HA 0.085 4.426 4.340 0.001 0.000 0.226 145 L C 1.306 178.258 176.870 0.138 0.000 1.137 145 L CA 1.050 55.913 54.840 0.039 0.000 0.863 145 L CB 0.357 42.417 42.059 0.002 0.000 0.985 145 L HN 0.257 nan 8.230 nan 0.000 0.451 146 G N -2.118 106.810 108.800 0.213 0.000 3.454 146 G HA2 0.174 4.134 3.960 0.001 0.000 0.162 146 G HA3 0.174 4.134 3.960 0.001 0.000 0.162 146 G C -0.809 174.303 174.900 0.354 0.000 1.223 146 G CA -0.506 44.735 45.100 0.235 0.000 1.394 146 G HN 0.084 nan 8.290 nan 0.000 0.709 147 E N 0.231 120.616 120.200 0.308 0.000 2.277 147 E HA 0.585 4.935 4.350 0.001 0.000 0.274 147 E C -1.135 175.748 176.600 0.473 0.000 1.022 147 E CA -0.397 56.215 56.400 0.353 0.000 0.853 147 E CB 1.798 31.729 29.700 0.384 0.000 1.086 147 E HN 0.485 nan 8.360 nan 0.000 0.397 148 F N -0.958 119.201 119.950 0.348 0.000 2.741 148 F HA 0.475 5.002 4.527 0.001 0.000 0.311 148 F C -1.997 173.872 175.800 0.115 0.000 1.149 148 F CA -1.262 56.785 58.000 0.078 0.000 0.930 148 F CB 1.166 40.218 39.000 0.086 0.000 1.312 148 F HN 0.524 nan 8.300 nan 0.000 0.450 149 W N 5.904 126.928 121.300 -0.460 0.000 2.600 149 W HA 0.399 5.058 4.660 -0.001 0.000 0.325 149 W C -0.437 176.042 176.519 -0.067 0.000 1.034 149 W CA -0.917 56.234 57.345 -0.322 0.000 1.226 149 W CB 2.114 31.088 29.460 -0.810 0.000 1.379 149 W HN 0.868 nan 8.180 nan 0.000 0.466 150 L N 4.742 125.828 121.223 -0.229 0.000 2.201 150 L HA 0.078 4.418 4.340 0.001 0.000 0.212 150 L C 0.890 177.632 176.870 -0.213 0.000 1.105 150 L CA 1.949 56.735 54.840 -0.091 0.000 0.775 150 L CB -0.387 41.662 42.059 -0.017 0.000 0.913 150 L HN 0.743 nan 8.230 nan 0.000 0.440 151 G N -0.815 107.737 108.800 -0.414 0.000 3.055 151 G HA2 -0.198 3.762 3.960 0.001 0.000 0.685 151 G HA3 -0.198 3.762 3.960 0.001 0.000 0.685 151 G C -0.091 174.675 174.900 -0.223 0.000 1.212 151 G CA -0.263 44.768 45.100 -0.114 0.000 0.822 151 G HN 0.064 nan 8.290 nan 0.000 0.610 152 N N 0.730 119.292 118.700 -0.231 0.000 2.166 152 N HA -0.077 4.664 4.740 0.001 0.000 0.186 152 N C 1.664 176.898 175.510 -0.460 0.000 1.019 152 N CA 1.500 54.158 53.050 -0.653 0.000 0.856 152 N CB -0.060 37.441 38.487 -1.644 0.000 0.993 152 N HN 0.637 nan 8.380 nan 0.000 0.426 153 D N 0.777 121.058 120.400 -0.199 0.000 2.117 153 D HA -0.074 4.567 4.640 0.001 0.000 0.197 153 D C 1.501 177.827 176.300 0.043 0.000 0.987 153 D CA 0.782 54.823 54.000 0.069 0.000 0.829 153 D CB -0.306 40.550 40.800 0.094 0.000 0.961 153 D HN 0.225 nan 8.370 nan 0.000 0.460 154 N N 0.399 119.072 118.700 -0.046 0.000 2.142 154 N HA -0.060 4.680 4.740 0.001 0.000 0.186 154 N C 2.109 177.566 175.510 -0.089 0.000 1.023 154 N CA 0.421 53.437 53.050 -0.058 0.000 0.852 154 N CB -0.178 38.264 38.487 -0.075 0.000 0.998 154 N HN 0.284 nan 8.380 nan 0.000 0.424 155 I N 0.644 121.115 120.570 -0.166 0.000 2.226 155 I HA -0.260 3.911 4.170 0.001 0.000 0.245 155 I C 2.484 178.536 176.117 -0.108 0.000 1.100 155 I CA 1.010 62.174 61.300 -0.226 0.000 1.374 155 I CB -0.396 37.345 38.000 -0.431 0.000 1.057 155 I HN 0.306 nan 8.210 nan 0.000 0.413 156 H N 1.587 120.596 119.070 -0.102 0.000 2.293 156 H HA -0.196 4.360 4.556 0.000 0.000 0.300 156 H C 2.257 177.574 175.328 -0.019 0.000 1.082 156 H CA 1.838 57.873 56.048 -0.021 0.000 1.308 156 H CB 0.174 29.998 29.762 0.103 0.000 1.375 156 H HN 0.323 nan 8.280 nan 0.000 0.495 157 A N 1.424 124.151 122.820 -0.156 0.000 1.917 157 A HA -0.147 4.174 4.320 0.001 0.000 0.219 157 A C 2.748 180.231 177.584 -0.168 0.000 1.182 157 A CA 1.534 53.456 52.037 -0.191 0.000 0.633 157 A CB -0.944 18.026 19.000 -0.050 0.000 0.819 157 A HN 0.476 nan 8.150 nan 0.000 0.448 158 L N -0.489 120.666 121.223 -0.114 0.000 2.376 158 L HA -0.078 4.262 4.340 0.001 0.000 0.219 158 L C 2.323 179.153 176.870 -0.067 0.000 1.133 158 L CA 1.564 56.361 54.840 -0.071 0.000 0.816 158 L CB -0.192 41.845 42.059 -0.036 0.000 0.933 158 L HN 0.700 nan 8.230 nan 0.000 0.449 159 T N -5.932 108.553 114.554 -0.116 0.000 3.043 159 T HA 0.272 4.623 4.350 0.001 0.000 0.272 159 T C 1.664 176.283 174.700 -0.135 0.000 0.990 159 T CA 0.371 62.419 62.100 -0.086 0.000 0.897 159 T CB 0.468 69.295 68.868 -0.068 0.000 1.111 159 T HN 0.103 nan 8.240 nan 0.000 0.529 160 A N 1.138 123.807 122.820 -0.251 0.000 1.940 160 A HA 0.020 4.340 4.320 0.001 0.000 0.219 160 A C 1.483 178.998 177.584 -0.115 0.000 1.176 160 A CA 1.411 53.287 52.037 -0.268 0.000 0.631 160 A CB -0.421 18.298 19.000 -0.469 0.000 0.814 160 A HN 0.573 nan 8.150 nan 0.000 0.446 161 Q N -1.594 118.151 119.800 -0.091 0.000 2.397 161 Q HA 0.500 4.840 4.340 0.001 0.000 0.260 161 Q C -0.166 175.815 176.000 -0.032 0.000 1.002 161 Q CA 0.486 56.259 55.803 -0.049 0.000 0.716 161 Q CB 0.704 29.416 28.738 -0.044 0.000 1.258 161 Q HN 1.216 nan 8.270 nan 0.000 0.477 162 G N 1.348 110.136 108.800 -0.020 0.000 2.342 162 G HA2 -0.041 3.919 3.960 0.001 0.000 0.220 162 G HA3 -0.041 3.919 3.960 0.001 0.000 0.220 162 G C -1.183 173.718 174.900 0.001 0.000 1.243 162 G CA -0.359 44.735 45.100 -0.010 0.000 1.083 162 G HN 0.604 nan 8.290 nan 0.000 0.500 163 T N 1.240 115.799 114.554 0.008 0.000 2.912 163 T HA 0.662 5.012 4.350 0.001 0.000 0.326 163 T C -0.264 174.461 174.700 0.042 0.000 1.080 163 T CA -0.058 62.059 62.100 0.029 0.000 1.000 163 T CB 1.314 70.198 68.868 0.027 0.000 1.008 163 T HN 0.794 nan 8.240 nan 0.000 0.473 164 S N 3.430 119.179 115.700 0.081 0.000 2.442 164 S HA 0.325 4.795 4.470 0.001 0.000 0.297 164 S C 0.386 175.100 174.600 0.190 0.000 1.131 164 S CA -1.126 57.146 58.200 0.120 0.000 1.092 164 S CB 0.804 64.104 63.200 0.168 0.000 0.998 164 S HN 0.793 nan 8.310 nan 0.000 0.478 165 E N 1.927 122.235 120.200 0.179 0.000 2.349 165 E HA 0.488 4.838 4.350 0.001 0.000 0.265 165 E C -0.758 176.080 176.600 0.397 0.000 1.064 165 E CA -0.837 55.727 56.400 0.272 0.000 0.886 165 E CB 0.690 30.537 29.700 0.244 0.000 1.036 165 E HN 0.351 nan 8.360 nan 0.000 0.413 166 L N 1.536 122.974 121.223 0.358 0.000 2.329 166 L HA 0.466 4.806 4.340 0.001 0.000 0.279 166 L C -0.746 176.214 176.870 0.149 0.000 1.014 166 L CA -0.515 54.451 54.840 0.209 0.000 0.814 166 L CB 1.570 43.614 42.059 -0.024 0.000 1.257 166 L HN 0.613 nan 8.230 nan 0.000 0.424 167 R N 2.483 122.887 120.500 -0.160 0.000 2.621 167 R HA 0.657 4.998 4.340 0.001 0.000 0.292 167 R C -1.339 174.772 176.300 -0.314 0.000 0.969 167 R CA -0.478 55.413 56.100 -0.348 0.000 0.887 167 R CB 1.863 31.567 30.300 -0.994 0.000 1.180 167 R HN 0.768 nan 8.270 nan 0.000 0.450 168 T N 2.845 117.288 114.554 -0.187 0.000 2.792 168 T HA 0.324 4.674 4.350 0.001 0.000 0.280 168 T C -1.119 173.398 174.700 -0.305 0.000 0.990 168 T CA -0.706 61.229 62.100 -0.275 0.000 0.960 168 T CB 1.193 69.877 68.868 -0.307 0.000 0.939 168 T HN 0.413 nan 8.240 nan 0.000 0.439 169 D N 3.188 123.387 120.400 -0.336 0.000 2.375 169 D HA 0.506 5.146 4.640 0.001 0.000 0.247 169 D C -0.618 175.467 176.300 -0.359 0.000 1.061 169 D CA -0.348 53.485 54.000 -0.278 0.000 0.834 169 D CB 2.286 42.952 40.800 -0.223 0.000 1.247 169 D HN 0.328 nan 8.370 nan 0.000 0.489 170 L N 1.315 122.300 121.223 -0.396 0.000 2.386 170 L HA 0.589 4.929 4.340 0.001 0.000 0.271 170 L C -0.656 175.997 176.870 -0.362 0.000 0.993 170 L CA -1.053 53.453 54.840 -0.558 0.000 0.819 170 L CB 2.417 43.843 42.059 -1.055 0.000 1.294 170 L HN -0.008 nan 8.230 nan 0.000 0.414 171 V N 0.739 120.480 119.914 -0.288 0.000 2.531 171 V HA 0.337 4.457 4.120 0.001 0.000 0.301 171 V C -0.627 175.437 176.094 -0.049 0.000 1.034 171 V CA -0.795 61.310 62.300 -0.325 0.000 0.865 171 V CB 1.881 33.324 31.823 -0.632 0.000 0.995 171 V HN 0.833 nan 8.190 nan 0.000 0.424 172 D N 2.731 123.134 120.400 0.004 0.000 2.451 172 D HA 0.232 4.872 4.640 0.001 0.000 0.259 172 D C 0.285 176.565 176.300 -0.033 0.000 1.201 172 D CA -0.687 53.360 54.000 0.078 0.000 1.028 172 D CB 0.762 41.562 40.800 0.000 0.000 1.095 172 D HN 0.300 nan 8.370 nan 0.000 0.539 173 F N -1.160 118.888 119.950 0.163 0.000 2.693 173 F HA 0.186 4.722 4.527 0.014 0.000 0.303 173 F C 1.109 176.953 175.800 0.075 0.000 1.143 173 F CA 0.044 58.100 58.000 0.093 0.000 1.389 173 F CB 0.078 39.122 39.000 0.072 0.000 1.060 173 F HN 0.309 nan 8.300 nan 0.000 0.535 174 E N -0.725 119.578 120.200 0.171 0.000 2.734 174 E HA 0.054 4.404 4.350 0.001 0.000 0.211 174 E C -0.262 176.383 176.600 0.076 0.000 0.991 174 E CA -0.037 56.431 56.400 0.114 0.000 1.065 174 E CB 0.251 30.003 29.700 0.087 0.000 1.047 174 E HN 0.056 nan 8.360 nan 0.000 0.470 175 D N 1.010 121.434 120.400 0.040 0.000 3.041 175 D HA -0.150 4.491 4.640 0.001 0.000 0.220 175 D C -0.910 175.458 176.300 0.114 0.000 1.157 175 D CA 0.501 54.532 54.000 0.052 0.000 0.876 175 D CB -0.911 39.975 40.800 0.144 0.000 1.107 175 D HN 0.200 nan 8.370 nan 0.000 0.422 176 N N 0.806 119.530 118.700 0.041 0.000 2.430 176 N HA 0.159 4.899 4.740 0.001 0.000 0.265 176 N C -0.363 175.170 175.510 0.037 0.000 1.100 176 N CA 0.138 53.243 53.050 0.092 0.000 0.961 176 N CB 0.350 38.861 38.487 0.040 0.000 1.075 176 N HN 0.230 nan 8.380 nan 0.000 0.478 177 Y N 1.177 121.483 120.300 0.010 0.000 2.308 177 Y HA 0.239 4.790 4.550 0.001 0.000 0.329 177 Y C 0.787 176.698 175.900 0.018 0.000 1.111 177 Y CA -0.326 57.773 58.100 -0.002 0.000 1.179 177 Y CB 1.223 39.675 38.460 -0.014 0.000 1.201 177 Y HN 0.222 nan 8.280 nan 0.000 0.483 178 Q N 3.533 123.387 119.800 0.090 0.000 2.416 178 Q HA 0.552 4.892 4.340 0.001 0.000 0.281 178 Q C -1.546 174.458 176.000 0.008 0.000 1.067 178 Q CA -1.030 54.794 55.803 0.034 0.000 0.809 178 Q CB 3.121 31.816 28.738 -0.073 0.000 1.418 178 Q HN 0.641 nan 8.270 nan 0.000 0.411 179 F N -0.977 118.866 119.950 -0.178 0.000 2.662 179 F HA 0.952 5.478 4.527 -0.001 0.000 0.312 179 F C -1.803 173.895 175.800 -0.171 0.000 1.113 179 F CA -1.137 56.720 58.000 -0.239 0.000 0.951 179 F CB 1.241 40.124 39.000 -0.195 0.000 1.344 179 F HN 0.529 nan 8.300 nan 0.000 0.462 180 A N 2.214 124.964 122.820 -0.118 0.000 2.422 180 A HA 0.712 5.032 4.320 0.001 0.000 0.302 180 A C -1.582 176.055 177.584 0.088 0.000 1.041 180 A CA -0.889 51.137 52.037 -0.018 0.000 0.708 180 A CB 1.782 20.959 19.000 0.294 0.000 1.257 180 A HN 0.941 nan 8.150 nan 0.000 0.414 181 K N 1.821 122.144 120.400 -0.129 0.000 2.270 181 K HA 0.672 4.992 4.320 0.001 0.000 0.255 181 K C -1.887 174.459 176.600 -0.423 0.000 0.936 181 K CA -0.407 55.815 56.287 -0.107 0.000 0.809 181 K CB 1.125 33.638 32.500 0.021 0.000 1.131 181 K HN 0.681 nan 8.250 nan 0.000 0.427 182 Y N 1.590 121.965 120.300 0.125 0.000 2.468 182 Y HA 0.327 4.876 4.550 -0.000 0.000 0.342 182 Y C 1.227 177.214 175.900 0.144 0.000 1.021 182 Y CA -0.916 57.277 58.100 0.156 0.000 1.079 182 Y CB 1.836 40.433 38.460 0.229 0.000 1.226 182 Y HN 0.624 nan 8.280 nan 0.000 0.460 183 R N 0.911 121.562 120.500 0.251 0.000 2.115 183 R HA -0.033 4.307 4.340 0.001 0.000 0.230 183 R C -0.262 176.152 176.300 0.191 0.000 1.111 183 R CA 1.301 57.505 56.100 0.174 0.000 0.976 183 R CB 0.145 30.520 30.300 0.126 0.000 0.870 183 R HN 0.738 nan 8.270 nan 0.000 0.445 184 S N -2.101 113.741 115.700 0.236 0.000 2.570 184 S HA 0.520 4.990 4.470 0.001 0.000 0.270 184 S C -1.180 173.595 174.600 0.290 0.000 1.149 184 S CA -1.015 57.315 58.200 0.216 0.000 0.837 184 S CB 1.869 65.148 63.200 0.131 0.000 1.124 184 S HN 0.157 nan 8.310 nan 0.000 0.465 185 F N 0.915 120.896 119.950 0.052 0.000 2.623 185 F HA 0.728 5.256 4.527 0.001 0.000 0.323 185 F C -1.337 174.441 175.800 -0.038 0.000 1.158 185 F CA -0.302 57.693 58.000 -0.009 0.000 1.030 185 F CB 1.354 40.373 39.000 0.031 0.000 1.280 185 F HN 0.982 nan 8.300 nan 0.000 0.474 186 K N 6.053 126.041 120.400 -0.686 0.000 2.525 186 K HA 0.693 5.013 4.320 0.001 0.000 0.254 186 K C -2.004 174.208 176.600 -0.647 0.000 0.934 186 K CA -0.886 55.080 56.287 -0.536 0.000 0.802 186 K CB 2.298 34.675 32.500 -0.204 0.000 1.295 186 K HN 0.660 nan 8.250 nan 0.000 0.433 187 V N 1.700 121.349 119.914 -0.441 0.000 2.513 187 V HA 0.862 4.982 4.120 0.001 0.000 0.299 187 V C 0.046 176.229 176.094 0.149 0.000 1.035 187 V CA -0.296 61.925 62.300 -0.131 0.000 0.889 187 V CB 1.039 32.874 31.823 0.020 0.000 0.988 187 V HN 0.951 nan 8.190 nan 0.000 0.440 188 A N 4.389 127.289 122.820 0.133 0.000 2.281 188 A HA 0.525 4.845 4.320 0.001 0.000 0.271 188 A C 0.356 177.835 177.584 -0.174 0.000 1.196 188 A CA 0.318 52.393 52.037 0.064 0.000 0.807 188 A CB -0.087 18.918 19.000 0.009 0.000 1.138 188 A HN 1.237 nan 8.150 nan 0.000 0.506 189 D N -1.454 118.608 120.400 -0.563 0.000 2.478 189 D HA 0.089 4.729 4.640 0.001 0.000 0.269 189 D C 0.781 176.702 176.300 -0.632 0.000 1.232 189 D CA 0.058 53.625 54.000 -0.722 0.000 1.059 189 D CB 0.147 40.541 40.800 -0.676 0.000 1.104 189 D HN 0.647 nan 8.370 nan 0.000 0.566 190 E N -0.776 119.038 120.200 -0.643 0.000 2.153 190 E HA -0.177 4.173 4.350 0.001 0.000 0.194 190 E C 1.925 178.341 176.600 -0.308 0.000 0.988 190 E CA 1.023 56.984 56.400 -0.732 0.000 0.811 190 E CB -0.256 29.316 29.700 -0.213 0.000 0.746 190 E HN 0.523 nan 8.360 nan 0.000 0.466 191 A N 1.272 123.970 122.820 -0.203 0.000 1.933 191 A HA -0.159 4.162 4.320 0.001 0.000 0.218 191 A C 1.703 179.226 177.584 -0.101 0.000 1.175 191 A CA 1.357 53.327 52.037 -0.112 0.000 0.628 191 A CB -0.246 18.706 19.000 -0.081 0.000 0.814 191 A HN 0.210 nan 8.150 nan 0.000 0.444 192 E N -0.180 119.944 120.200 -0.128 0.000 2.445 192 E HA 0.071 4.421 4.350 0.001 0.000 0.189 192 E C -0.356 176.232 176.600 -0.020 0.000 1.069 192 E CA 0.092 56.455 56.400 -0.062 0.000 0.871 192 E CB -0.242 29.430 29.700 -0.046 0.000 0.991 192 E HN 0.621 nan 8.360 nan 0.000 0.481 193 K N 0.235 120.592 120.400 -0.072 0.000 3.035 193 K HA -0.232 4.088 4.320 0.001 0.000 0.262 193 K C -0.905 175.864 176.600 0.282 0.000 1.024 193 K CA 0.454 56.821 56.287 0.132 0.000 0.748 193 K CB -2.076 30.552 32.500 0.213 0.000 1.247 193 K HN 0.212 nan 8.250 nan 0.000 0.482 194 Y N -2.165 118.273 120.300 0.231 0.000 3.491 194 Y HA -0.334 4.217 4.550 0.001 0.000 0.215 194 Y C 0.851 176.971 175.900 0.366 0.000 1.219 194 Y CA 0.752 58.979 58.100 0.211 0.000 1.485 194 Y CB -2.248 36.284 38.460 0.120 0.000 1.450 194 Y HN 0.491 nan 8.280 nan 0.000 0.603 195 N N 0.971 119.867 118.700 0.326 0.000 2.219 195 N HA 0.012 4.753 4.740 0.001 0.000 0.263 195 N C -0.136 175.441 175.510 0.112 0.000 1.269 195 N CA 0.073 53.270 53.050 0.245 0.000 0.831 195 N CB 0.433 38.989 38.487 0.115 0.000 1.059 195 N HN 0.390 nan 8.380 nan 0.000 0.475 196 L N 5.309 126.504 121.223 -0.046 0.000 2.260 196 L HA 0.292 4.633 4.340 0.001 0.000 0.289 196 L C -0.911 175.789 176.870 -0.282 0.000 1.057 196 L CA -0.428 54.141 54.840 -0.453 0.000 0.811 196 L CB 1.087 42.554 42.059 -0.987 0.000 1.184 196 L HN 0.214 nan 8.230 nan 0.000 0.429 197 V N 6.958 126.697 119.914 -0.292 0.000 2.293 197 V HA 0.378 4.499 4.120 0.001 0.000 0.275 197 V C -0.288 175.706 176.094 -0.166 0.000 1.021 197 V CA -0.493 61.706 62.300 -0.168 0.000 0.815 197 V CB 1.077 32.835 31.823 -0.108 0.000 1.025 197 V HN 0.625 nan 8.190 nan 0.000 0.448 198 L N 4.887 126.055 121.223 -0.092 0.000 2.322 198 L HA 0.896 5.237 4.340 0.001 0.000 0.281 198 L C 0.717 177.639 176.870 0.086 0.000 1.014 198 L CA 0.399 55.236 54.840 -0.004 0.000 0.815 198 L CB 1.576 43.608 42.059 -0.045 0.000 1.247 198 L HN 0.617 nan 8.230 nan 0.000 0.421 199 G N 2.796 111.691 108.800 0.159 0.000 2.535 199 G HA2 0.545 4.506 3.960 0.001 0.000 0.282 199 G HA3 0.545 4.506 3.960 0.001 0.000 0.282 199 G C -0.516 174.554 174.900 0.283 0.000 1.350 199 G CA -0.292 44.919 45.100 0.184 0.000 1.039 199 G HN 0.994 nan 8.290 nan 0.000 0.509 200 A N -0.915 122.047 122.820 0.236 0.000 2.483 200 A HA 0.394 4.715 4.320 0.001 0.000 0.238 200 A C -0.168 177.605 177.584 0.315 0.000 1.070 200 A CA -0.322 51.869 52.037 0.256 0.000 0.770 200 A CB -0.055 19.040 19.000 0.159 0.000 1.008 200 A HN 0.813 nan 8.150 nan 0.000 0.497 201 F N 3.467 123.506 119.950 0.150 0.000 2.506 201 F HA 0.306 4.833 4.527 -0.000 0.000 0.371 201 F C 0.921 176.663 175.800 -0.096 0.000 1.078 201 F CA 0.005 57.924 58.000 -0.136 0.000 1.195 201 F CB 0.574 39.531 39.000 -0.073 0.000 1.099 201 F HN 0.227 nan 8.300 nan 0.000 0.548 202 V N 4.556 124.047 119.914 -0.705 0.000 2.426 202 V HA 0.037 4.157 4.120 0.001 0.000 0.242 202 V C 0.164 175.817 176.094 -0.734 0.000 1.036 202 V CA 1.625 63.623 62.300 -0.503 0.000 1.044 202 V CB -0.772 30.892 31.823 -0.266 0.000 0.688 202 V HN 0.880 nan 8.190 nan 0.000 0.462 203 E N -1.649 117.833 120.200 -1.198 0.000 2.421 203 E HA 0.531 4.881 4.350 0.001 0.000 0.278 203 E C -0.630 175.519 176.600 -0.752 0.000 1.141 203 E CA -0.431 55.490 56.400 -0.799 0.000 0.880 203 E CB 1.285 30.844 29.700 -0.235 0.000 1.381 203 E HN 0.424 nan 8.360 nan 0.000 0.436 204 G N 0.054 108.556 108.800 -0.498 0.000 2.158 204 G HA2 0.235 4.195 3.960 0.001 0.000 0.238 204 G HA3 0.235 4.195 3.960 0.001 0.000 0.238 204 G C 0.200 174.721 174.900 -0.631 0.000 1.723 204 G CA -0.121 44.308 45.100 -1.119 0.000 0.911 204 G HN 0.930 nan 8.290 nan 0.000 0.741 205 S N 0.373 115.586 115.700 -0.812 0.000 2.465 205 S HA 0.056 4.526 4.470 0.001 0.000 0.241 205 S C 2.352 176.851 174.600 -0.168 0.000 1.000 205 S CA 1.848 59.876 58.200 -0.287 0.000 0.964 205 S CB 0.125 63.246 63.200 -0.132 0.000 0.763 205 S HN 1.907 nan 8.310 nan 0.000 0.512 206 A N 1.348 124.027 122.820 -0.236 0.000 2.167 206 A HA 0.525 4.845 4.320 0.001 0.000 0.214 206 A C 1.415 179.110 177.584 0.184 0.000 1.151 206 A CA 0.518 52.497 52.037 -0.095 0.000 0.735 206 A CB -1.256 17.491 19.000 -0.421 0.000 0.802 206 A HN 1.589 nan 8.150 nan 0.000 0.467 207 G N -0.467 108.413 108.800 0.133 0.000 2.819 207 G HA2 -0.109 3.852 3.960 0.001 0.000 0.682 207 G HA3 -0.109 3.852 3.960 0.001 0.000 0.682 207 G C -0.667 174.317 174.900 0.140 0.000 1.481 207 G CA -0.061 45.099 45.100 0.100 0.000 0.904 207 G HN 0.486 nan 8.290 nan 0.000 0.563 208 D N -0.166 119.986 120.400 -0.415 0.000 2.352 208 D HA 0.516 5.156 4.640 0.001 0.000 0.245 208 D C 0.813 176.985 176.300 -0.214 0.000 1.224 208 D CA 0.304 54.040 54.000 -0.441 0.000 0.879 208 D CB 0.350 40.565 40.800 -0.976 0.000 1.057 208 D HN 0.366 nan 8.370 nan 0.000 0.491 209 S N 3.552 119.061 115.700 -0.319 0.000 2.661 209 S HA 0.168 4.638 4.470 0.001 0.000 0.245 209 S C 0.538 174.843 174.600 -0.492 0.000 1.117 209 S CA -0.440 57.254 58.200 -0.844 0.000 1.091 209 S CB 0.364 62.414 63.200 -1.917 0.000 0.887 209 S HN 0.468 nan 8.310 nan 0.000 0.491 210 L N 0.161 121.403 121.223 0.032 0.000 3.017 210 L HA 0.304 4.645 4.340 0.001 0.000 0.265 210 L C 1.884 178.867 176.870 0.189 0.000 1.128 210 L CA 1.019 55.957 54.840 0.163 0.000 0.984 210 L CB -0.496 41.551 42.059 -0.019 0.000 1.464 210 L HN 0.153 nan 8.230 nan 0.000 0.556 211 T N -0.116 114.576 114.554 0.230 0.000 2.737 211 T HA -0.248 4.103 4.350 0.001 0.000 0.269 211 T C 1.627 176.428 174.700 0.168 0.000 1.040 211 T CA 2.219 64.439 62.100 0.200 0.000 1.142 211 T CB -0.513 68.483 68.868 0.214 0.000 0.861 211 T HN 0.330 nan 8.240 nan 0.000 0.456 212 F N 1.458 121.412 119.950 0.006 0.000 2.184 212 F HA -0.234 4.294 4.527 0.002 0.000 0.301 212 F C 2.127 177.840 175.800 -0.146 0.000 1.076 212 F CA 1.516 59.456 58.000 -0.100 0.000 1.295 212 F CB -0.133 38.753 39.000 -0.189 0.000 1.026 212 F HN 0.349 nan 8.300 nan 0.000 0.494 213 H N -0.991 118.214 119.070 0.226 0.000 2.529 213 H HA 0.115 4.671 4.556 0.000 0.000 0.277 213 H C 0.158 175.497 175.328 0.019 0.000 1.004 213 H CA -0.081 56.074 56.048 0.177 0.000 1.167 213 H CB -0.596 29.343 29.762 0.295 0.000 1.445 213 H HN 0.180 nan 8.280 nan 0.000 0.554 214 N N 1.806 120.537 118.700 0.051 0.000 2.458 214 N HA -0.129 4.612 4.740 0.001 0.000 0.258 214 N C 0.657 176.157 175.510 -0.017 0.000 1.219 214 N CA 0.466 53.504 53.050 -0.020 0.000 0.902 214 N CB 0.284 38.768 38.487 -0.006 0.000 1.076 214 N HN 0.111 nan 8.380 nan 0.000 0.455 215 N N 0.250 118.932 118.700 -0.029 0.000 2.782 215 N HA -0.198 4.542 4.740 0.001 0.000 0.251 215 N C -1.439 174.109 175.510 0.062 0.000 1.101 215 N CA 0.785 53.839 53.050 0.006 0.000 0.764 215 N CB -0.768 37.717 38.487 -0.003 0.000 1.122 215 N HN 0.585 nan 8.380 nan 0.000 0.561 216 Q N 0.084 119.957 119.800 0.122 0.000 2.230 216 Q HA 0.441 4.781 4.340 0.001 0.000 0.253 216 Q C 0.129 176.346 176.000 0.362 0.000 0.919 216 Q CA -0.304 55.634 55.803 0.225 0.000 0.908 216 Q CB 1.457 30.377 28.738 0.304 0.000 1.245 216 Q HN 0.268 nan 8.270 nan 0.000 0.437 217 S N 1.222 117.113 115.700 0.320 0.000 2.584 217 S HA 0.221 4.692 4.470 0.001 0.000 0.270 217 S C -0.096 174.769 174.600 0.441 0.000 1.346 217 S CA -0.378 58.056 58.200 0.390 0.000 1.018 217 S CB 0.223 63.587 63.200 0.273 0.000 0.899 217 S HN 0.449 nan 8.310 nan 0.000 0.542 218 F N 1.373 121.487 119.950 0.273 0.000 2.389 218 F HA 0.448 4.975 4.527 0.000 0.000 0.337 218 F C 0.417 176.356 175.800 0.232 0.000 1.112 218 F CA 0.206 58.147 58.000 -0.098 0.000 1.192 218 F CB 0.755 39.595 39.000 -0.268 0.000 1.185 218 F HN 0.401 nan 8.300 nan 0.000 0.552 219 S N 1.725 117.199 115.700 -0.378 0.000 2.549 219 S HA 0.624 5.094 4.470 0.001 0.000 0.280 219 S C -0.737 173.817 174.600 -0.077 0.000 1.109 219 S CA -0.708 57.537 58.200 0.074 0.000 0.905 219 S CB 1.915 65.229 63.200 0.189 0.000 1.081 219 S HN 0.816 nan 8.310 nan 0.000 0.477 220 T N -1.425 113.249 114.554 0.200 0.000 2.907 220 T HA 0.456 4.807 4.350 0.001 0.000 0.290 220 T C 1.007 175.779 174.700 0.119 0.000 1.066 220 T CA -1.064 61.112 62.100 0.127 0.000 1.012 220 T CB 1.225 70.253 68.868 0.267 0.000 1.184 220 T HN 0.611 nan 8.240 nan 0.000 0.522 221 K N 0.567 120.994 120.400 0.044 0.000 2.160 221 K HA -0.187 4.133 4.320 0.001 0.000 0.206 221 K C 0.964 177.576 176.600 0.018 0.000 1.047 221 K CA 2.159 58.452 56.287 0.009 0.000 0.930 221 K CB -0.484 31.901 32.500 -0.191 0.000 0.720 221 K HN 0.732 nan 8.250 nan 0.000 0.450 222 D N -0.273 120.151 120.400 0.039 0.000 2.398 222 D HA -0.036 4.605 4.640 0.001 0.000 0.210 222 D C 0.018 176.335 176.300 0.027 0.000 1.094 222 D CA -0.005 54.014 54.000 0.032 0.000 0.839 222 D CB 0.310 41.133 40.800 0.039 0.000 0.963 222 D HN 0.318 nan 8.370 nan 0.000 0.506 223 Q N 1.023 120.857 119.800 0.057 0.000 2.878 223 Q HA 0.110 4.450 4.340 0.001 0.000 0.232 223 Q C -1.712 174.292 176.000 0.008 0.000 0.893 223 Q CA -0.475 55.297 55.803 -0.052 0.000 0.742 223 Q CB 1.052 29.613 28.738 -0.295 0.000 1.354 223 Q HN -0.077 nan 8.270 nan 0.000 0.466 224 D N 2.451 122.849 120.400 -0.003 0.000 2.374 224 D HA 0.100 4.740 4.640 0.001 0.000 0.240 224 D C -0.300 176.015 176.300 0.024 0.000 1.229 224 D CA 0.080 54.101 54.000 0.034 0.000 0.895 224 D CB 0.608 41.422 40.800 0.022 0.000 1.046 224 D HN 0.437 nan 8.370 nan 0.000 0.498 225 N N 3.232 121.974 118.700 0.071 0.000 2.338 225 N HA 0.072 4.813 4.740 0.001 0.000 0.251 225 N C -0.350 175.234 175.510 0.124 0.000 1.199 225 N CA -0.364 52.731 53.050 0.075 0.000 0.879 225 N CB 0.523 39.065 38.487 0.091 0.000 1.159 225 N HN 0.532 nan 8.380 nan 0.000 0.514 226 D N -0.555 119.926 120.400 0.135 0.000 2.478 226 D HA 0.170 4.810 4.640 0.001 0.000 0.269 226 D C 0.887 177.259 176.300 0.119 0.000 1.232 226 D CA -0.507 53.596 54.000 0.171 0.000 1.059 226 D CB 0.808 41.739 40.800 0.219 0.000 1.104 226 D HN -0.104 nan 8.370 nan 0.000 0.566 227 L N -0.834 120.463 121.223 0.123 0.000 2.818 227 L HA 0.241 4.581 4.340 0.001 0.000 0.243 227 L C 0.681 177.597 176.870 0.076 0.000 1.185 227 L CA -0.354 54.533 54.840 0.080 0.000 0.988 227 L CB -0.742 41.350 42.059 0.055 0.000 1.292 227 L HN 0.411 nan 8.230 nan 0.000 0.519 228 N N 0.513 119.267 118.700 0.090 0.000 2.487 228 N HA 0.074 4.814 4.740 0.001 0.000 0.292 228 N C 1.153 176.695 175.510 0.052 0.000 1.108 228 N CA 0.192 53.289 53.050 0.079 0.000 0.956 228 N CB 2.051 40.600 38.487 0.103 0.000 1.176 228 N HN 0.048 nan 8.380 nan 0.000 0.484 229 T N -0.463 114.115 114.554 0.040 0.000 2.962 229 T HA 0.069 4.419 4.350 0.001 0.000 0.270 229 T C 1.104 175.814 174.700 0.017 0.000 1.088 229 T CA 0.561 62.676 62.100 0.024 0.000 1.127 229 T CB -0.127 68.752 68.868 0.018 0.000 0.883 229 T HN 0.477 nan 8.240 nan 0.000 0.493 230 G N 0.541 109.352 108.800 0.018 0.000 2.702 230 G HA2 0.469 4.430 3.960 0.001 0.000 0.254 230 G HA3 0.469 4.430 3.960 0.001 0.000 0.254 230 G C -0.963 173.939 174.900 0.004 0.000 1.380 230 G CA -1.202 43.899 45.100 0.002 0.000 1.042 230 G HN 0.416 nan 8.290 nan 0.000 0.557 231 N N -1.018 117.671 118.700 -0.018 0.000 2.527 231 N HA 0.225 4.966 4.740 0.001 0.000 0.236 231 N C 1.099 176.570 175.510 -0.065 0.000 0.999 231 N CA -0.690 52.348 53.050 -0.021 0.000 0.935 231 N CB 0.639 39.120 38.487 -0.010 0.000 1.132 231 N HN 0.315 nan 8.380 nan 0.000 0.511 232 c N 2.285 120.833 118.600 -0.087 0.000 2.429 232 c HA -0.131 4.440 4.570 0.001 0.000 0.277 232 c C 2.672 176.534 174.090 -0.380 0.000 1.262 232 c CA 1.154 57.355 56.329 -0.213 0.000 1.733 232 c CB -1.241 41.009 42.510 -0.433 0.000 2.010 232 c HN 0.912 nan 8.230 nan 0.000 0.483 233 A N 0.164 122.813 122.820 -0.285 0.000 1.933 233 A HA -0.084 4.237 4.320 0.001 0.000 0.218 233 A C 2.259 179.936 177.584 0.155 0.000 1.175 233 A CA 2.143 54.192 52.037 0.019 0.000 0.628 233 A CB -0.602 18.519 19.000 0.201 0.000 0.814 233 A HN 0.393 nan 8.150 nan 0.000 0.444 234 V N -0.335 119.631 119.914 0.088 0.000 2.323 234 V HA -0.260 3.861 4.120 0.001 0.000 0.244 234 V C 2.591 178.623 176.094 -0.104 0.000 1.041 234 V CA 2.032 64.392 62.300 0.099 0.000 1.025 234 V CB -0.706 31.162 31.823 0.074 0.000 0.656 234 V HN 0.555 nan 8.190 nan 0.000 0.451 235 M N -0.954 118.495 119.600 -0.252 0.000 2.149 235 M HA -0.131 4.349 4.480 0.001 0.000 0.261 235 M C 1.342 177.181 176.300 -0.769 0.000 1.064 235 M CA 2.149 57.100 55.300 -0.582 0.000 1.102 235 M CB -0.150 31.936 32.600 -0.857 0.000 1.369 235 M HN 0.368 nan 8.290 nan 0.000 0.408 236 F N -0.647 119.248 119.950 -0.093 0.000 2.724 236 F HA 0.228 4.754 4.527 -0.001 0.000 0.310 236 F C 0.282 176.043 175.800 -0.066 0.000 1.107 236 F CA -0.517 57.447 58.000 -0.059 0.000 1.218 236 F CB -0.044 38.976 39.000 0.033 0.000 1.042 236 F HN 0.066 nan 8.300 nan 0.000 0.540 237 Q N 0.557 120.345 119.800 -0.021 0.000 2.439 237 Q HA -0.171 4.169 4.340 0.001 0.000 0.325 237 Q C 0.462 176.492 176.000 0.050 0.000 1.372 237 Q CA 0.706 56.364 55.803 -0.243 0.000 0.909 237 Q CB -1.860 26.626 28.738 -0.420 0.000 1.167 237 Q HN 0.669 nan 8.270 nan 0.000 0.418 238 G N -0.951 108.037 108.800 0.314 0.000 2.896 238 G HA2 0.875 4.836 3.960 0.001 0.000 0.247 238 G HA3 0.875 4.836 3.960 0.001 0.000 0.247 238 G C -1.758 173.336 174.900 0.323 0.000 1.187 238 G CA -0.059 45.245 45.100 0.340 0.000 0.837 238 G HN 0.703 nan 8.290 nan 0.000 0.559 239 A N -1.269 121.590 122.820 0.065 0.000 2.513 239 A HA 0.720 5.040 4.320 0.001 0.000 0.296 239 A C -1.623 175.537 177.584 -0.706 0.000 1.052 239 A CA -0.287 51.517 52.037 -0.389 0.000 0.714 239 A CB 0.889 19.340 19.000 -0.915 0.000 1.279 239 A HN 1.325 nan 8.150 nan 0.000 0.397 240 W N 2.133 122.416 121.300 -1.696 0.000 2.929 240 W HA 0.280 4.942 4.660 0.004 0.000 0.363 240 W C -1.368 174.322 176.519 -1.381 0.000 1.168 240 W CA -0.699 55.690 57.345 -1.593 0.000 1.163 240 W CB 0.714 29.242 29.460 -1.552 0.000 1.455 240 W HN 0.758 nan 8.180 nan 0.000 0.568 241 W N 4.057 124.884 121.300 -0.788 0.000 1.303 241 W HA 0.119 4.779 4.660 -0.000 0.000 0.478 241 W C -0.552 176.068 176.519 0.168 0.000 0.604 241 W CA -0.121 57.076 57.345 -0.246 0.000 2.319 241 W CB -1.166 28.178 29.460 -0.193 0.000 1.443 241 W HN 0.038 nan 8.180 nan 0.000 0.249 242 Y N 1.386 121.925 120.300 0.398 0.000 2.511 242 Y HA -0.070 4.480 4.550 -0.000 0.000 0.332 242 Y C 1.463 177.597 175.900 0.389 0.000 1.177 242 Y CA 0.690 59.092 58.100 0.503 0.000 1.422 242 Y CB 0.833 39.481 38.460 0.314 0.000 1.271 242 Y HN 0.141 nan 8.280 nan 0.000 0.550 243 K N 1.529 122.261 120.400 0.553 0.000 2.467 243 K HA 0.164 4.484 4.320 0.001 0.000 0.231 243 K C 0.195 176.943 176.600 0.245 0.000 1.065 243 K CA 0.356 56.793 56.287 0.250 0.000 1.004 243 K CB 0.262 32.718 32.500 -0.073 0.000 1.309 243 K HN 0.767 nan 8.250 nan 0.000 0.462 244 N N -0.679 118.184 118.700 0.272 0.000 2.577 244 N HA 0.167 4.907 4.740 0.001 0.000 0.285 244 N C -0.650 175.001 175.510 0.235 0.000 1.658 244 N CA -0.418 52.762 53.050 0.216 0.000 0.865 244 N CB 0.670 39.239 38.487 0.136 0.000 1.419 244 N HN 0.239 nan 8.380 nan 0.000 0.495 245 c N -0.539 118.187 118.600 0.210 0.000 2.426 245 c HA 0.302 4.873 4.570 0.001 0.000 0.436 245 c C 0.208 174.612 174.090 0.523 0.000 1.380 245 c CA 0.072 56.572 56.329 0.286 0.000 2.446 245 c CB -0.239 42.363 42.510 0.154 0.000 2.794 245 c HN 0.645 nan 8.230 nan 0.000 0.559 246 H N -2.006 117.158 119.070 0.157 0.000 3.014 246 H HA 0.278 4.834 4.556 -0.000 0.000 0.337 246 H C -0.849 174.412 175.328 -0.112 0.000 1.320 246 H CA -0.106 56.105 56.048 0.272 0.000 1.128 246 H CB 1.337 31.294 29.762 0.324 0.000 1.862 246 H HN -0.160 nan 8.280 nan 0.000 0.536 247 T N 0.901 115.610 114.554 0.258 0.000 3.009 247 T HA 0.179 4.530 4.350 0.001 0.000 0.267 247 T C -0.292 174.429 174.700 0.035 0.000 0.942 247 T CA 0.657 62.688 62.100 -0.114 0.000 0.883 247 T CB 0.009 68.489 68.868 -0.646 0.000 1.192 247 T HN 0.722 nan 8.240 nan 0.000 0.524 248 S N 1.033 116.858 115.700 0.207 0.000 2.569 248 S HA 0.736 5.206 4.470 0.001 0.000 0.280 248 S C -0.909 173.116 174.600 -0.958 0.000 1.111 248 S CA -0.815 57.229 58.200 -0.260 0.000 0.887 248 S CB 2.024 65.056 63.200 -0.280 0.000 1.095 248 S HN 0.037 nan 8.310 nan 0.000 0.476 249 N N 0.487 118.545 118.700 -1.071 0.000 2.605 249 N HA 0.253 4.994 4.740 0.001 0.000 0.265 249 N C -0.257 174.720 175.510 -0.888 0.000 1.625 249 N CA -0.186 52.081 53.050 -1.305 0.000 0.862 249 N CB -0.003 37.822 38.487 -1.103 0.000 1.415 249 N HN 0.453 nan 8.380 nan 0.000 0.513 250 L N 0.119 120.663 121.223 -1.131 0.000 2.362 250 L HA 0.168 4.509 4.340 0.001 0.000 0.219 250 L C 0.977 177.718 176.870 -0.215 0.000 1.134 250 L CA 1.046 55.626 54.840 -0.435 0.000 0.807 250 L CB -0.419 41.571 42.059 -0.115 0.000 0.927 250 L HN 0.353 nan 8.230 nan 0.000 0.447 251 N N -0.301 118.297 118.700 -0.169 0.000 2.295 251 N HA 0.124 4.864 4.740 0.001 0.000 0.221 251 N C 0.858 176.428 175.510 0.100 0.000 1.129 251 N CA 0.306 53.430 53.050 0.122 0.000 0.836 251 N CB 0.256 38.983 38.487 0.399 0.000 1.040 251 N HN 0.224 nan 8.380 nan 0.000 0.494 252 G N -0.094 108.667 108.800 -0.066 0.000 2.553 252 G HA2 0.228 4.188 3.960 0.001 0.000 0.278 252 G HA3 0.228 4.188 3.960 0.001 0.000 0.278 252 G C 0.300 175.202 174.900 0.004 0.000 1.349 252 G CA -0.525 44.559 45.100 -0.026 0.000 1.037 252 G HN 0.092 nan 8.290 nan 0.000 0.508 253 R N -1.246 119.234 120.500 -0.034 0.000 2.641 253 R HA 0.041 4.381 4.340 0.001 0.000 0.269 253 R C -0.955 175.339 176.300 -0.011 0.000 1.074 253 R CA -0.258 55.837 56.100 -0.009 0.000 1.133 253 R CB 0.758 31.011 30.300 -0.079 0.000 1.029 253 R HN 0.523 nan 8.270 nan 0.000 0.488 254 Y N 3.287 123.566 120.300 -0.036 0.000 2.636 254 Y HA 0.081 4.628 4.550 -0.005 0.000 0.341 254 Y C 0.784 176.664 175.900 -0.034 0.000 1.169 254 Y CA 0.110 58.200 58.100 -0.017 0.000 1.498 254 Y CB -0.137 38.339 38.460 0.027 0.000 1.362 254 Y HN 0.489 nan 8.280 nan 0.000 0.494 255 L N 3.973 125.078 121.223 -0.196 0.000 2.592 255 L HA 0.194 4.535 4.340 0.001 0.000 0.227 255 L C 0.420 177.168 176.870 -0.204 0.000 1.127 255 L CA 0.047 54.775 54.840 -0.188 0.000 0.884 255 L CB -0.140 41.699 42.059 -0.366 0.000 1.065 255 L HN 0.511 nan 8.230 nan 0.000 0.457 256 R N 0.763 121.088 120.500 -0.292 0.000 2.983 256 R HA -0.138 4.202 4.340 0.001 0.000 0.272 256 R C 0.688 176.546 176.300 -0.737 0.000 0.926 256 R CA 0.205 56.006 56.100 -0.497 0.000 0.667 256 R CB -2.245 27.805 30.300 -0.416 0.000 1.540 256 R HN 0.579 nan 8.270 nan 0.000 0.467 257 G N -0.154 108.210 108.800 -0.728 0.000 2.498 257 G HA2 -0.382 3.579 3.960 0.001 0.000 0.251 257 G HA3 -0.382 3.579 3.960 0.001 0.000 0.251 257 G C -0.001 174.402 174.900 -0.828 0.000 1.170 257 G CA 0.251 44.642 45.100 -1.183 0.000 0.944 257 G HN 1.059 nan 8.290 nan 0.000 0.567 258 T N 0.031 114.321 114.554 -0.439 0.000 2.832 258 T HA 0.601 4.951 4.350 0.001 0.000 0.296 258 T C 0.142 174.775 174.700 -0.111 0.000 0.968 258 T CA 0.727 62.705 62.100 -0.203 0.000 1.107 258 T CB 0.527 69.379 68.868 -0.027 0.000 0.916 258 T HN 1.684 nan 8.240 nan 0.000 0.517 259 H N 1.141 120.161 119.070 -0.083 0.000 2.637 259 H HA 0.664 5.218 4.556 -0.003 0.000 0.363 259 H C 1.105 176.439 175.328 0.009 0.000 1.131 259 H CA -0.921 55.096 56.048 -0.052 0.000 1.183 259 H CB 1.368 31.092 29.762 -0.064 0.000 1.637 259 H HN 0.601 nan 8.280 nan 0.000 0.531 260 G N 1.381 110.239 108.800 0.096 0.000 2.421 260 G HA2 -0.141 3.820 3.960 0.001 0.000 0.217 260 G HA3 -0.141 3.820 3.960 0.001 0.000 0.217 260 G C 0.414 175.405 174.900 0.153 0.000 1.143 260 G CA 0.392 45.541 45.100 0.082 0.000 0.784 260 G HN 0.843 nan 8.290 nan 0.000 0.541 261 S N -0.308 115.522 115.700 0.215 0.000 2.568 261 S HA 0.327 4.797 4.470 0.001 0.000 0.282 261 S C -0.431 174.396 174.600 0.379 0.000 1.338 261 S CA -0.730 57.609 58.200 0.231 0.000 1.045 261 S CB 0.940 64.215 63.200 0.126 0.000 0.873 261 S HN 0.220 nan 8.310 nan 0.000 0.516 262 F N 3.381 123.418 119.950 0.145 0.000 2.371 262 F HA 0.532 5.059 4.527 -0.001 0.000 0.363 262 F C 0.906 176.867 175.800 0.268 0.000 1.122 262 F CA -0.227 57.867 58.000 0.156 0.000 1.129 262 F CB 0.036 39.071 39.000 0.058 0.000 1.173 262 F HN 1.179 nan 8.300 nan 0.000 0.489 263 A N 4.251 126.934 122.820 -0.228 0.000 2.847 263 A HA -0.336 3.984 4.320 0.001 0.000 0.263 263 A C 0.995 178.715 177.584 0.227 0.000 1.391 263 A CA 1.345 53.252 52.037 -0.216 0.000 0.866 263 A CB -2.715 15.562 19.000 -1.205 0.000 1.057 263 A HN 0.977 nan 8.150 nan 0.000 0.673 264 N N 0.056 118.861 118.700 0.177 0.000 2.235 264 N HA 0.345 5.086 4.740 0.001 0.000 0.209 264 N C 0.605 176.050 175.510 -0.109 0.000 1.122 264 N CA 0.927 54.022 53.050 0.075 0.000 0.845 264 N CB -0.178 38.302 38.487 -0.011 0.000 1.004 264 N HN 0.814 nan 8.380 nan 0.000 0.499 265 G N 0.236 108.944 108.800 -0.154 0.000 2.795 265 G HA2 0.532 4.492 3.960 0.001 0.000 0.267 265 G HA3 0.532 4.492 3.960 0.001 0.000 0.267 265 G C -0.306 174.548 174.900 -0.076 0.000 1.362 265 G CA -0.891 44.069 45.100 -0.233 0.000 1.048 265 G HN 0.185 nan 8.290 nan 0.000 0.547 266 I N 2.375 122.910 120.570 -0.059 0.000 2.270 266 I HA 0.113 4.283 4.170 0.001 0.000 0.300 266 I C -0.456 175.767 176.117 0.176 0.000 1.186 266 I CA -0.253 61.040 61.300 -0.011 0.000 1.431 266 I CB -0.728 37.253 38.000 -0.031 0.000 1.485 266 I HN 0.127 nan 8.210 nan 0.000 0.650 267 N N 5.265 124.035 118.700 0.117 0.000 2.370 267 N HA 0.361 5.101 4.740 0.001 0.000 0.303 267 N C -1.255 174.426 175.510 0.285 0.000 1.103 267 N CA -0.464 52.730 53.050 0.240 0.000 0.848 267 N CB 2.594 41.217 38.487 0.226 0.000 1.235 267 N HN 0.517 nan 8.380 nan 0.000 0.496 268 W N 3.342 124.730 121.300 0.147 0.000 2.591 268 W HA 0.195 4.855 4.660 -0.001 0.000 0.311 268 W C 0.803 177.300 176.519 -0.037 0.000 1.003 268 W CA -0.588 56.793 57.345 0.060 0.000 1.332 268 W CB 1.063 30.580 29.460 0.095 0.000 1.272 268 W HN 0.685 nan 8.180 nan 0.000 0.412 269 K N 1.865 122.072 120.400 -0.321 0.000 2.020 269 K HA -0.241 4.080 4.320 0.001 0.000 0.212 269 K C 1.896 178.331 176.600 -0.274 0.000 1.050 269 K CA 2.745 58.726 56.287 -0.510 0.000 0.929 269 K CB -0.220 31.812 32.500 -0.781 0.000 0.714 269 K HN 0.402 nan 8.250 nan 0.000 0.443 270 S N -0.721 114.835 115.700 -0.241 0.000 2.500 270 S HA -0.034 4.437 4.470 0.001 0.000 0.239 270 S C 1.610 176.282 174.600 0.119 0.000 0.989 270 S CA 0.712 58.867 58.200 -0.075 0.000 0.951 270 S CB -0.230 62.919 63.200 -0.084 0.000 0.759 270 S HN 0.480 nan 8.310 nan 0.000 0.523 271 G N 1.735 110.736 108.800 0.335 0.000 2.542 271 G HA2 0.179 4.139 3.960 0.001 0.000 0.211 271 G HA3 0.179 4.139 3.960 0.001 0.000 0.211 271 G C 1.030 176.014 174.900 0.140 0.000 1.702 271 G CA -0.195 45.117 45.100 0.352 0.000 0.935 271 G HN 0.346 nan 8.290 nan 0.000 0.509 272 K N 0.973 121.442 120.400 0.115 0.000 2.358 272 K HA 0.307 4.627 4.320 0.001 0.000 0.197 272 K C 0.960 177.502 176.600 -0.096 0.000 1.025 272 K CA 0.611 56.811 56.287 -0.146 0.000 1.104 272 K CB 0.648 32.837 32.500 -0.520 0.000 0.855 272 K HN 0.726 nan 8.250 nan 0.000 0.531 273 G N 0.789 109.553 108.800 -0.059 0.000 2.660 273 G HA2 -0.288 3.673 3.960 0.001 0.000 0.247 273 G HA3 -0.288 3.673 3.960 0.001 0.000 0.247 273 G C -0.115 174.734 174.900 -0.085 0.000 1.328 273 G CA -0.594 44.427 45.100 -0.133 0.000 0.884 273 G HN 0.107 nan 8.290 nan 0.000 0.531 274 Y N 0.929 121.228 120.300 -0.002 0.000 2.529 274 Y HA 0.232 4.782 4.550 -0.001 0.000 0.290 274 Y C 2.221 178.075 175.900 -0.077 0.000 1.177 274 Y CA 0.812 58.880 58.100 -0.054 0.000 1.305 274 Y CB 0.378 38.790 38.460 -0.080 0.000 1.047 274 Y HN 0.420 nan 8.280 nan 0.000 0.522 275 N N -1.040 117.650 118.700 -0.018 0.000 2.365 275 N HA 0.018 4.759 4.740 0.001 0.000 0.257 275 N C -1.451 173.758 175.510 -0.502 0.000 1.287 275 N CA 0.128 52.934 53.050 -0.407 0.000 0.882 275 N CB 0.674 39.072 38.487 -0.148 0.000 1.250 275 N HN 0.144 nan 8.380 nan 0.000 0.507 276 Y N 0.698 120.787 120.300 -0.353 0.000 2.362 276 Y HA 0.282 4.830 4.550 -0.004 0.000 0.326 276 Y C -1.027 174.835 175.900 -0.064 0.000 1.083 276 Y CA -0.797 57.183 58.100 -0.199 0.000 1.073 276 Y CB 1.448 39.769 38.460 -0.231 0.000 1.211 276 Y HN -0.176 nan 8.280 nan 0.000 0.433 277 S N 6.043 121.617 115.700 -0.211 0.000 2.429 277 S HA 0.459 4.930 4.470 0.001 0.000 0.302 277 S C -1.002 173.486 174.600 -0.187 0.000 1.115 277 S CA -0.320 57.819 58.200 -0.102 0.000 1.095 277 S CB 0.053 63.168 63.200 -0.143 0.000 0.987 277 S HN 0.555 nan 8.310 nan 0.000 0.474 278 Y N 3.388 123.687 120.300 -0.001 0.000 2.652 278 Y HA 0.085 4.637 4.550 0.004 0.000 0.344 278 Y C 1.777 177.487 175.900 -0.316 0.000 1.254 278 Y CA 0.406 58.482 58.100 -0.041 0.000 1.480 278 Y CB 0.584 38.992 38.460 -0.087 0.000 1.345 278 Y HN 0.716 nan 8.280 nan 0.000 0.617 279 K N 0.595 120.736 120.400 -0.430 0.000 2.062 279 K HA 0.050 4.370 4.320 0.001 0.000 0.205 279 K C -0.516 175.943 176.600 -0.236 0.000 1.051 279 K CA 0.993 56.770 56.287 -0.849 0.000 0.941 279 K CB 0.139 31.782 32.500 -1.430 0.000 0.719 279 K HN 0.421 nan 8.250 nan 0.000 0.440 280 V N 0.689 120.489 119.914 -0.189 0.000 2.588 280 V HA 0.277 4.397 4.120 0.001 0.000 0.304 280 V C -1.016 174.970 176.094 -0.180 0.000 1.042 280 V CA -0.879 61.338 62.300 -0.139 0.000 0.877 280 V CB 1.606 33.312 31.823 -0.196 0.000 0.996 280 V HN 0.194 nan 8.190 nan 0.000 0.425 281 S N 3.888 119.489 115.700 -0.166 0.000 2.557 281 S HA 0.734 5.204 4.470 0.001 0.000 0.291 281 S C -1.162 173.302 174.600 -0.228 0.000 1.116 281 S CA -0.506 57.554 58.200 -0.233 0.000 0.992 281 S CB 1.573 64.657 63.200 -0.194 0.000 1.028 281 S HN 0.816 nan 8.310 nan 0.000 0.484 282 E N 3.280 123.317 120.200 -0.273 0.000 2.278 282 E HA 0.399 4.750 4.350 0.001 0.000 0.272 282 E C -1.284 175.092 176.600 -0.374 0.000 0.890 282 E CA -0.396 55.821 56.400 -0.305 0.000 0.770 282 E CB 2.125 31.663 29.700 -0.270 0.000 1.212 282 E HN 0.632 nan 8.360 nan 0.000 0.415 283 M N 3.345 122.637 119.600 -0.514 0.000 2.311 283 M HA 0.481 4.962 4.480 0.001 0.000 0.325 283 M C -0.684 175.055 176.300 -0.935 0.000 1.061 283 M CA -0.724 54.147 55.300 -0.715 0.000 0.957 283 M CB 1.841 33.945 32.600 -0.828 0.000 1.646 283 M HN 0.326 nan 8.290 nan 0.000 0.434 284 K N 1.365 121.425 120.400 -0.568 0.000 2.551 284 K HA 0.816 5.137 4.320 0.001 0.000 0.269 284 K C -1.459 175.238 176.600 0.161 0.000 0.949 284 K CA -0.963 55.198 56.287 -0.210 0.000 0.849 284 K CB 2.282 34.663 32.500 -0.198 0.000 1.411 284 K HN 0.581 nan 8.250 nan 0.000 0.432 285 V N -1.496 118.666 119.914 0.413 0.000 2.960 285 V HA 0.801 4.921 4.120 0.001 0.000 0.315 285 V C -0.796 175.523 176.094 0.374 0.000 1.087 285 V CA -0.954 61.629 62.300 0.472 0.000 0.982 285 V CB 1.803 33.834 31.823 0.347 0.000 1.039 285 V HN 1.028 nan 8.190 nan 0.000 0.437 286 R N 2.648 123.225 120.500 0.129 0.000 2.604 286 R HA 0.569 4.909 4.340 0.001 0.000 0.270 286 R C -3.196 173.012 176.300 -0.153 0.000 1.052 286 R CA -1.649 54.304 56.100 -0.245 0.000 0.902 286 R CB 2.978 32.677 30.300 -1.001 0.000 1.233 286 R HN 0.656 nan 8.270 nan 0.000 0.455 287 P HA 0.124 nan 4.420 nan 0.000 0.271 287 P C -0.936 176.304 177.300 -0.099 0.000 1.216 287 P CA 0.023 63.073 63.100 -0.083 0.000 0.771 287 P CB 1.368 33.021 31.700 -0.078 0.000 0.864 288 A N 0.000 122.793 122.820 -0.045 0.000 2.254 288 A HA 0.000 4.320 4.320 0.001 0.000 0.244 288 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 288 A CB 0.000 19.001 19.000 0.002 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486