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 2e33_1_A DATA FIRST_RESID 123 DATA SEQUENCE RRRNLLRNPC GEEDLEGWSD VEHGGDGWKV EELPGDNGVE FTQDDSVKKY DATA SEQUENCE FASSFEWCRK AQVIDLQAEG YWEELLDTTQ PAIVVKDWYS GRTDAGSLYE DATA SEQUENCE LTVRLLSENE DVLAEFATGQ VAVPEDGSWM EISHTFIDYG PGVRFVRFEH DATA SEQUENCE GGQDSVYWKG WFGARVTNSS VWVEP 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 123 R HA 0.000 nan 4.340 nan 0.000 0.208 123 R C 0.000 176.100 176.300 -0.333 0.000 0.893 123 R CA 0.000 55.971 56.100 -0.215 0.000 0.921 123 R CB 0.000 30.214 30.300 -0.143 0.000 0.687 124 R N 1.742 121.905 120.500 -0.562 0.000 2.867 124 R HA 0.486 4.825 4.340 -0.001 0.000 0.268 124 R C -0.738 175.305 176.300 -0.429 0.000 1.014 124 R CA -1.107 54.642 56.100 -0.585 0.000 0.946 124 R CB 1.697 31.277 30.300 -1.199 0.000 1.208 124 R HN 0.623 nan 8.270 nan 0.000 0.477 125 R N 0.647 121.056 120.500 -0.151 0.000 2.265 125 R HA 0.303 4.643 4.340 -0.001 0.000 0.319 125 R C -0.093 176.311 176.300 0.173 0.000 1.006 125 R CA -0.724 55.372 56.100 -0.006 0.000 0.880 125 R CB 0.529 30.839 30.300 0.016 0.000 1.077 125 R HN 0.282 nan 8.270 nan 0.000 0.454 126 N N 3.916 122.746 118.700 0.216 0.000 2.411 126 N HA -0.066 4.673 4.740 -0.001 0.000 0.265 126 N C 0.133 175.728 175.510 0.141 0.000 1.266 126 N CA -0.030 53.190 53.050 0.283 0.000 0.889 126 N CB 0.516 39.141 38.487 0.231 0.000 1.069 126 N HN 0.754 nan 8.380 nan 0.000 0.476 127 L N 3.520 124.816 121.223 0.122 0.000 2.688 127 L HA 0.222 4.562 4.340 -0.001 0.000 0.234 127 L C 0.060 176.884 176.870 -0.077 0.000 1.192 127 L CA 0.022 54.885 54.840 0.039 0.000 0.984 127 L CB -0.299 41.802 42.059 0.069 0.000 1.232 127 L HN 0.352 nan 8.230 nan 0.000 0.465 128 L N 0.988 122.135 121.223 -0.126 0.000 2.305 128 L HA 0.421 4.760 4.340 -0.001 0.000 0.284 128 L C 0.313 177.027 176.870 -0.261 0.000 1.013 128 L CA -0.646 54.015 54.840 -0.299 0.000 0.819 128 L CB 1.406 43.214 42.059 -0.418 0.000 1.227 128 L HN 0.158 nan 8.230 nan 0.000 0.417 129 R N 2.906 123.209 120.500 -0.328 0.000 2.698 129 R HA -0.082 4.257 4.340 -0.001 0.000 0.266 129 R C 0.531 176.689 176.300 -0.236 0.000 1.026 129 R CA 0.091 56.038 56.100 -0.254 0.000 1.102 129 R CB 0.018 30.154 30.300 -0.273 0.000 0.978 129 R HN 0.798 nan 8.270 nan 0.000 0.436 130 N N 1.854 120.537 118.700 -0.029 0.000 2.667 130 N HA -0.136 4.604 4.740 -0.001 0.000 0.263 130 N C -1.802 173.972 175.510 0.440 0.000 1.038 130 N CA -0.475 52.674 53.050 0.164 0.000 0.749 130 N CB 0.000 38.613 38.487 0.209 0.000 0.892 130 N HN 0.343 nan 8.380 nan 0.000 0.546 131 P HA 0.035 nan 4.420 nan 0.000 0.223 131 P C 0.505 178.086 177.300 0.469 0.000 1.151 131 P CA 0.905 64.263 63.100 0.429 0.000 0.787 131 P CB 0.224 32.053 31.700 0.214 0.000 0.788 132 C N -2.509 116.919 119.300 0.212 0.000 3.115 132 C HA 0.625 5.085 4.460 -0.001 0.000 0.277 132 C C 1.636 176.334 174.990 -0.487 0.000 1.460 132 C CA -0.193 58.791 59.018 -0.056 0.000 1.789 132 C CB -0.829 26.830 27.740 -0.135 0.000 2.674 132 C HN 0.393 nan 8.230 nan 0.000 0.582 133 G N 1.858 110.349 108.800 -0.516 0.000 2.166 133 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.260 133 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.260 133 G C 0.829 175.552 174.900 -0.295 0.000 0.986 133 G CA 0.842 45.545 45.100 -0.662 0.000 0.683 133 G HN 0.497 nan 8.290 nan 0.000 0.527 134 E N 0.492 120.586 120.200 -0.176 0.000 2.187 134 E HA -0.153 4.196 4.350 -0.001 0.000 0.199 134 E C 1.457 178.019 176.600 -0.063 0.000 1.004 134 E CA 1.637 57.969 56.400 -0.114 0.000 0.813 134 E CB -0.073 29.583 29.700 -0.074 0.000 0.736 134 E HN 0.876 nan 8.360 nan 0.000 0.468 135 E N 1.033 121.229 120.200 -0.006 0.000 3.269 135 E HA 0.095 4.444 4.350 -0.001 0.000 0.221 135 E C -0.220 176.423 176.600 0.072 0.000 1.113 135 E CA -0.376 56.041 56.400 0.029 0.000 1.385 135 E CB 0.475 30.204 29.700 0.048 0.000 1.345 135 E HN -0.005 nan 8.360 nan 0.000 0.435 136 D N 0.380 120.794 120.400 0.023 0.000 3.750 136 D HA -0.288 4.352 4.640 -0.001 0.000 0.149 136 D C 0.802 177.245 176.300 0.238 0.000 0.867 136 D CA 1.608 55.648 54.000 0.067 0.000 1.010 136 D CB -0.317 40.518 40.800 0.059 0.000 0.462 136 D HN 0.251 nan 8.370 nan 0.000 0.436 137 L N 1.224 122.597 121.223 0.249 0.000 2.769 137 L HA 0.180 4.519 4.340 -0.001 0.000 0.240 137 L C 0.356 177.428 176.870 0.337 0.000 1.163 137 L CA -0.006 55.030 54.840 0.325 0.000 0.962 137 L CB 0.136 42.330 42.059 0.225 0.000 1.258 137 L HN 0.144 nan 8.230 nan 0.000 0.513 138 E N 0.084 120.430 120.200 0.244 0.000 2.442 138 E HA 0.264 4.614 4.350 -0.001 0.000 0.262 138 E C 1.251 177.934 176.600 0.139 0.000 1.004 138 E CA 0.982 57.478 56.400 0.160 0.000 0.928 138 E CB 0.359 30.116 29.700 0.096 0.000 0.937 138 E HN 0.277 nan 8.360 nan 0.000 0.446 139 G N 2.098 110.918 108.800 0.034 0.000 2.268 139 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.240 139 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.240 139 G C -0.477 174.267 174.900 -0.260 0.000 1.010 139 G CA -0.259 44.754 45.100 -0.146 0.000 0.618 139 G HN 0.504 nan 8.290 nan 0.000 0.516 140 W N 2.212 123.504 121.300 -0.015 0.000 2.417 140 W HA 0.673 5.332 4.660 -0.001 0.000 0.317 140 W C 0.785 177.295 176.519 -0.016 0.000 1.121 140 W CA 0.018 57.335 57.345 -0.047 0.000 1.208 140 W CB 1.633 31.014 29.460 -0.131 0.000 1.253 140 W HN 0.492 nan 8.180 nan 0.000 0.533 141 S N 0.140 115.973 115.700 0.221 0.000 2.759 141 S HA 0.496 4.966 4.470 -0.001 0.000 0.310 141 S C -0.456 174.240 174.600 0.159 0.000 1.123 141 S CA -0.676 57.616 58.200 0.154 0.000 0.959 141 S CB 1.403 64.654 63.200 0.084 0.000 1.172 141 S HN 0.578 nan 8.310 nan 0.000 0.539 142 D N -0.590 119.880 120.400 0.116 0.000 2.751 142 D HA -0.109 4.531 4.640 -0.001 0.000 0.233 142 D C -0.397 175.978 176.300 0.125 0.000 1.149 142 D CA 0.650 54.714 54.000 0.106 0.000 0.682 142 D CB -2.198 38.658 40.800 0.093 0.000 1.068 142 D HN 0.467 nan 8.370 nan 0.000 0.429 143 V N 0.199 120.188 119.914 0.125 0.000 2.529 143 V HA 0.002 4.122 4.120 -0.001 0.000 0.292 143 V C 1.063 177.196 176.094 0.065 0.000 1.028 143 V CA 0.532 62.889 62.300 0.095 0.000 1.074 143 V CB 0.830 32.686 31.823 0.055 0.000 0.958 143 V HN 0.117 nan 8.190 nan 0.000 0.481 144 E N 3.685 123.930 120.200 0.075 0.000 2.092 144 E HA 0.305 4.654 4.350 -0.001 0.000 0.271 144 E C -0.589 175.937 176.600 -0.123 0.000 0.919 144 E CA -0.565 55.846 56.400 0.019 0.000 0.760 144 E CB 0.623 30.349 29.700 0.043 0.000 1.106 144 E HN 0.670 nan 8.360 nan 0.000 0.408 145 H N 2.796 121.897 119.070 0.051 0.000 3.008 145 H HA 0.167 4.723 4.556 -0.001 0.000 0.268 145 H C 0.398 175.648 175.328 -0.129 0.000 1.323 145 H CA -0.238 55.789 56.048 -0.035 0.000 1.401 145 H CB 0.475 30.267 29.762 0.050 0.000 1.556 145 H HN 0.565 nan 8.280 nan 0.000 0.502 146 G N 1.315 110.007 108.800 -0.181 0.000 2.507 146 G HA2 0.405 4.364 3.960 -0.001 0.000 0.271 146 G HA3 0.405 4.364 3.960 -0.001 0.000 0.271 146 G C 0.675 175.320 174.900 -0.424 0.000 1.189 146 G CA 0.231 45.190 45.100 -0.236 0.000 0.859 146 G HN 0.787 nan 8.290 nan 0.000 0.542 147 G N 1.248 109.653 108.800 -0.659 0.000 2.611 147 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.301 147 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.301 147 G C 0.435 174.880 174.900 -0.758 0.000 1.233 147 G CA 0.523 44.728 45.100 -1.493 0.000 0.993 147 G HN 0.691 nan 8.290 nan 0.000 0.553 148 D N 3.188 123.175 120.400 -0.688 0.000 2.663 148 D HA 0.447 5.086 4.640 -0.001 0.000 0.243 148 D C 1.572 177.964 176.300 0.154 0.000 1.218 148 D CA 1.641 55.508 54.000 -0.221 0.000 0.846 148 D CB -0.613 39.903 40.800 -0.474 0.000 1.014 148 D HN 1.323 nan 8.370 nan 0.000 0.476 149 G N 0.303 109.155 108.800 0.088 0.000 2.681 149 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.320 149 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.320 149 G C -0.104 175.069 174.900 0.455 0.000 1.339 149 G CA -0.518 44.777 45.100 0.324 0.000 0.916 149 G HN 0.378 nan 8.290 nan 0.000 0.559 150 W N -0.003 121.558 121.300 0.435 0.000 2.193 150 W HA 0.514 5.174 4.660 -0.001 0.000 0.338 150 W C 0.941 177.550 176.519 0.149 0.000 1.310 150 W CA 0.278 57.783 57.345 0.266 0.000 1.243 150 W CB 0.573 30.114 29.460 0.136 0.000 1.165 150 W HN 0.502 nan 8.180 nan 0.000 0.566 151 K N 2.196 122.713 120.400 0.195 0.000 2.507 151 K HA 0.399 4.718 4.320 -0.001 0.000 0.251 151 K C -1.236 175.274 176.600 -0.150 0.000 0.943 151 K CA -0.732 55.410 56.287 -0.242 0.000 0.794 151 K CB 1.638 33.452 32.500 -1.143 0.000 1.188 151 K HN 0.247 nan 8.250 nan 0.000 0.428 152 V N 3.969 123.762 119.914 -0.200 0.000 2.572 152 V HA 0.151 4.271 4.120 -0.001 0.000 0.291 152 V C 0.109 175.938 176.094 -0.442 0.000 1.039 152 V CA 0.229 62.311 62.300 -0.363 0.000 1.055 152 V CB 0.900 32.487 31.823 -0.392 0.000 0.969 152 V HN 0.806 nan 8.190 nan 0.000 0.482 153 E N 2.822 122.610 120.200 -0.687 0.000 2.423 153 E HA 0.571 4.921 4.350 -0.001 0.000 0.269 153 E C -1.115 175.053 176.600 -0.721 0.000 0.948 153 E CA -0.974 55.042 56.400 -0.640 0.000 0.802 153 E CB 2.376 31.784 29.700 -0.487 0.000 1.339 153 E HN 0.673 nan 8.360 nan 0.000 0.445 154 E N 0.617 120.603 120.200 -0.357 0.000 2.222 154 E HA 0.299 4.649 4.350 -0.001 0.000 0.272 154 E C -0.839 175.785 176.600 0.039 0.000 0.982 154 E CA -0.832 55.449 56.400 -0.198 0.000 0.842 154 E CB 1.116 30.750 29.700 -0.109 0.000 1.144 154 E HN 0.044 nan 8.360 nan 0.000 0.397 155 L N 3.464 124.745 121.223 0.096 0.000 2.395 155 L HA 0.286 4.625 4.340 -0.001 0.000 0.269 155 L C -1.940 175.026 176.870 0.159 0.000 1.133 155 L CA -1.996 52.988 54.840 0.240 0.000 0.812 155 L CB -0.136 42.014 42.059 0.151 0.000 1.125 155 L HN 0.440 nan 8.230 nan 0.000 0.452 156 P HA 0.199 nan 4.420 nan 0.000 0.276 156 P C -0.107 177.354 177.300 0.267 0.000 1.230 156 P CA -0.361 62.895 63.100 0.261 0.000 0.776 156 P CB 0.802 32.617 31.700 0.191 0.000 0.888 157 G N 1.669 110.672 108.800 0.338 0.000 2.588 157 G HA2 0.079 4.039 3.960 -0.001 0.000 0.281 157 G HA3 0.079 4.039 3.960 -0.001 0.000 0.281 157 G C -0.454 174.555 174.900 0.182 0.000 1.236 157 G CA -0.479 44.822 45.100 0.335 0.000 0.969 157 G HN 0.421 nan 8.290 nan 0.000 0.504 158 D N 0.788 121.278 120.400 0.149 0.000 3.167 158 D HA -0.114 4.526 4.640 -0.001 0.000 0.232 158 D C 0.979 177.343 176.300 0.108 0.000 1.231 158 D CA 1.002 55.069 54.000 0.112 0.000 0.845 158 D CB -0.223 40.631 40.800 0.089 0.000 1.157 158 D HN 0.477 nan 8.370 nan 0.000 0.576 159 N N 1.219 119.985 118.700 0.110 0.000 2.740 159 N HA -0.174 4.566 4.740 -0.001 0.000 0.248 159 N C 0.036 175.587 175.510 0.069 0.000 1.062 159 N CA 1.031 54.144 53.050 0.106 0.000 0.704 159 N CB -0.722 37.861 38.487 0.160 0.000 0.968 159 N HN 0.531 nan 8.380 nan 0.000 0.547 160 G N -0.769 108.066 108.800 0.059 0.000 2.659 160 G HA2 0.562 4.522 3.960 -0.001 0.000 0.296 160 G HA3 0.562 4.522 3.960 -0.001 0.000 0.296 160 G C 0.101 175.043 174.900 0.071 0.000 1.369 160 G CA -0.176 44.932 45.100 0.013 0.000 0.937 160 G HN 0.341 nan 8.290 nan 0.000 0.485 161 V N -0.824 119.125 119.914 0.057 0.000 3.096 161 V HA 0.429 4.548 4.120 -0.001 0.000 0.306 161 V C 0.306 176.591 176.094 0.318 0.000 1.088 161 V CA -0.594 61.794 62.300 0.146 0.000 1.129 161 V CB 1.142 33.027 31.823 0.104 0.000 1.014 161 V HN 0.650 nan 8.190 nan 0.000 0.486 162 E N 1.839 122.177 120.200 0.229 0.000 2.413 162 E HA 0.116 4.465 4.350 -0.001 0.000 0.263 162 E C -0.715 176.012 176.600 0.213 0.000 1.015 162 E CA 0.171 56.697 56.400 0.211 0.000 0.916 162 E CB 0.741 30.508 29.700 0.111 0.000 0.947 162 E HN 0.725 nan 8.360 nan 0.000 0.440 163 F N 2.408 122.334 119.950 -0.039 0.000 2.434 163 F HA 0.002 4.528 4.527 -0.001 0.000 0.358 163 F C 1.679 177.311 175.800 -0.280 0.000 1.136 163 F CA -0.027 57.736 58.000 -0.395 0.000 1.157 163 F CB 0.524 39.148 39.000 -0.626 0.000 1.167 163 F HN 0.327 nan 8.300 nan 0.000 0.539 164 T N 0.549 114.825 114.554 -0.463 0.000 3.043 164 T HA -0.059 4.290 4.350 -0.001 0.000 0.263 164 T C 0.745 175.330 174.700 -0.193 0.000 1.094 164 T CA 0.801 62.770 62.100 -0.218 0.000 1.127 164 T CB -0.152 68.626 68.868 -0.150 0.000 0.905 164 T HN 0.567 nan 8.240 nan 0.000 0.490 165 Q N 0.632 120.242 119.800 -0.316 0.000 2.227 165 Q HA 0.495 4.835 4.340 -0.001 0.000 0.332 165 Q C -0.983 174.967 176.000 -0.083 0.000 0.878 165 Q CA -0.630 55.067 55.803 -0.177 0.000 1.120 165 Q CB -0.013 28.642 28.738 -0.139 0.000 1.315 165 Q HN 0.241 nan 8.270 nan 0.000 0.414 166 D N 0.401 120.799 120.400 -0.004 0.000 2.227 166 D HA 0.029 4.668 4.640 -0.001 0.000 0.176 166 D C -0.733 175.542 176.300 -0.041 0.000 1.228 166 D CA -0.037 53.951 54.000 -0.020 0.000 1.043 166 D CB 0.679 41.449 40.800 -0.049 0.000 1.758 166 D HN 0.149 nan 8.370 nan 0.000 0.544 167 D N 0.690 121.068 120.400 -0.037 0.000 2.348 167 D HA -0.098 4.542 4.640 -0.001 0.000 0.216 167 D C 1.742 177.999 176.300 -0.072 0.000 0.970 167 D CA 0.762 54.736 54.000 -0.043 0.000 0.889 167 D CB 0.391 41.175 40.800 -0.028 0.000 0.912 167 D HN 0.414 nan 8.370 nan 0.000 0.524 168 S N -0.187 115.463 115.700 -0.083 0.000 2.555 168 S HA -0.021 4.449 4.470 -0.001 0.000 0.230 168 S C 0.825 175.337 174.600 -0.147 0.000 0.978 168 S CA -0.132 58.012 58.200 -0.094 0.000 0.934 168 S CB 0.062 63.218 63.200 -0.072 0.000 0.766 168 S HN -0.128 nan 8.310 nan 0.000 0.533 169 V N 2.945 122.722 119.914 -0.228 0.000 2.348 169 V HA 0.364 4.484 4.120 -0.001 0.000 0.270 169 V C 0.516 176.425 176.094 -0.307 0.000 1.037 169 V CA -0.509 61.578 62.300 -0.356 0.000 0.872 169 V CB 1.263 32.660 31.823 -0.710 0.000 1.002 169 V HN 0.375 nan 8.190 nan 0.000 0.464 170 K N 3.439 123.700 120.400 -0.232 0.000 2.402 170 K HA 0.376 4.696 4.320 -0.001 0.000 0.204 170 K C -0.078 176.414 176.600 -0.180 0.000 1.056 170 K CA -0.103 56.082 56.287 -0.170 0.000 1.069 170 K CB 1.004 33.426 32.500 -0.130 0.000 0.888 170 K HN 0.482 nan 8.250 nan 0.000 0.546 171 K N 0.892 121.151 120.400 -0.234 0.000 2.543 171 K HA 0.278 4.597 4.320 -0.001 0.000 0.255 171 K C -1.431 175.005 176.600 -0.273 0.000 0.934 171 K CA -0.807 55.288 56.287 -0.321 0.000 0.810 171 K CB 2.006 34.286 32.500 -0.368 0.000 1.315 171 K HN -0.087 nan 8.250 nan 0.000 0.433 172 Y N -0.854 119.357 120.300 -0.149 0.000 2.598 172 Y HA 0.683 5.233 4.550 -0.001 0.000 0.340 172 Y C -0.698 175.127 175.900 -0.125 0.000 1.038 172 Y CA -1.499 56.577 58.100 -0.039 0.000 1.100 172 Y CB 0.623 39.229 38.460 0.244 0.000 1.281 172 Y HN 0.302 nan 8.280 nan 0.000 0.488 173 F N 1.208 121.290 119.950 0.221 0.000 2.394 173 F HA 0.705 5.232 4.527 -0.001 0.000 0.340 173 F C 0.326 176.432 175.800 0.510 0.000 1.105 173 F CA -0.782 57.312 58.000 0.156 0.000 1.124 173 F CB 1.412 40.286 39.000 -0.210 0.000 1.145 173 F HN 0.734 nan 8.300 nan 0.000 0.505 174 A N 2.126 125.369 122.820 0.704 0.000 2.304 174 A HA 0.650 4.969 4.320 -0.001 0.000 0.323 174 A C -0.164 177.735 177.584 0.526 0.000 1.195 174 A CA -0.589 51.808 52.037 0.599 0.000 0.826 174 A CB 0.537 19.835 19.000 0.496 0.000 1.184 174 A HN 0.782 nan 8.150 nan 0.000 0.496 175 S N 1.961 117.805 115.700 0.239 0.000 2.693 175 S HA 0.730 5.200 4.470 -0.001 0.000 0.276 175 S C 0.555 175.119 174.600 -0.061 0.000 1.192 175 S CA -0.045 58.062 58.200 -0.154 0.000 0.994 175 S CB 1.479 64.319 63.200 -0.600 0.000 1.012 175 S HN 0.728 nan 8.310 nan 0.000 0.550 176 S N -0.924 114.615 115.700 -0.268 0.000 2.869 176 S HA 0.532 5.002 4.470 -0.001 0.000 0.237 176 S C 0.504 174.901 174.600 -0.339 0.000 1.077 176 S CA -0.350 57.641 58.200 -0.347 0.000 1.140 176 S CB -0.304 62.539 63.200 -0.595 0.000 1.187 176 S HN 0.799 nan 8.310 nan 0.000 0.571 177 F N 0.426 120.190 119.950 -0.310 0.000 2.727 177 F HA 0.585 5.112 4.527 -0.001 0.000 0.302 177 F C 0.291 175.914 175.800 -0.294 0.000 1.097 177 F CA -0.455 57.340 58.000 -0.341 0.000 1.330 177 F CB -0.186 38.504 39.000 -0.516 0.000 1.084 177 F HN 0.167 nan 8.300 nan 0.000 0.578 178 E N -0.566 119.373 120.200 -0.435 0.000 2.336 178 E HA 0.196 4.545 4.350 -0.001 0.000 0.267 178 E C -1.447 174.984 176.600 -0.280 0.000 0.906 178 E CA -1.245 55.043 56.400 -0.186 0.000 0.781 178 E CB 1.064 30.701 29.700 -0.104 0.000 1.261 178 E HN 0.123 nan 8.360 nan 0.000 0.436 179 W N 1.302 122.502 121.300 -0.167 0.000 2.476 179 W HA -0.047 4.613 4.660 -0.001 0.000 0.338 179 W C -0.212 176.118 176.519 -0.314 0.000 1.328 179 W CA -0.022 57.191 57.345 -0.219 0.000 1.300 179 W CB 0.166 29.537 29.460 -0.149 0.000 1.252 179 W HN 0.284 nan 8.180 nan 0.000 0.568 180 C N 5.366 124.449 119.300 -0.361 0.000 2.295 180 C HA 0.645 5.105 4.460 -0.001 0.000 0.331 180 C C 0.507 175.301 174.990 -0.326 0.000 1.280 180 C CA -0.984 57.609 59.018 -0.707 0.000 1.746 180 C CB 0.029 26.691 27.740 -1.796 0.000 2.328 180 C HN 0.641 nan 8.230 nan 0.000 0.521 181 R N 1.867 122.428 120.500 0.101 0.000 2.930 181 R HA 0.862 5.202 4.340 -0.001 0.000 0.257 181 R C -1.124 175.523 176.300 0.578 0.000 1.107 181 R CA -0.913 55.451 56.100 0.441 0.000 0.999 181 R CB 1.864 32.300 30.300 0.226 0.000 1.209 181 R HN 0.849 nan 8.270 nan 0.000 0.486 182 K N -0.649 119.980 120.400 0.382 0.000 2.622 182 K HA 0.698 5.018 4.320 -0.001 0.000 0.273 182 K C -1.942 174.859 176.600 0.335 0.000 0.957 182 K CA -1.005 55.403 56.287 0.203 0.000 0.861 182 K CB 1.791 34.136 32.500 -0.257 0.000 1.405 182 K HN 0.631 nan 8.250 nan 0.000 0.406 183 A N 1.580 124.645 122.820 0.409 0.000 2.524 183 A HA 0.765 5.084 4.320 -0.001 0.000 0.286 183 A C -1.571 176.245 177.584 0.386 0.000 1.203 183 A CA -0.749 51.540 52.037 0.420 0.000 0.736 183 A CB 2.027 21.159 19.000 0.221 0.000 1.322 183 A HN 0.662 nan 8.150 nan 0.000 0.424 184 Q N -0.461 119.447 119.800 0.180 0.000 2.353 184 Q HA 0.516 4.856 4.340 -0.001 0.000 0.275 184 Q C -1.873 174.133 176.000 0.011 0.000 1.029 184 Q CA -0.743 55.027 55.803 -0.055 0.000 0.848 184 Q CB 2.683 31.191 28.738 -0.384 0.000 1.390 184 Q HN 0.476 nan 8.270 nan 0.000 0.401 185 V N 3.458 123.366 119.914 -0.012 0.000 2.334 185 V HA 0.466 4.586 4.120 -0.001 0.000 0.281 185 V C -0.335 175.797 176.094 0.064 0.000 1.016 185 V CA -0.415 61.892 62.300 0.012 0.000 0.832 185 V CB 1.110 32.898 31.823 -0.058 0.000 0.999 185 V HN 0.620 nan 8.190 nan 0.000 0.439 186 I N 4.017 124.649 120.570 0.104 0.000 2.336 186 I HA 0.356 4.525 4.170 -0.001 0.000 0.292 186 I C -0.234 175.993 176.117 0.184 0.000 0.991 186 I CA -0.302 61.054 61.300 0.092 0.000 1.227 186 I CB 1.618 39.637 38.000 0.032 0.000 1.366 186 I HN 0.527 nan 8.210 nan 0.000 0.466 187 D N 6.699 127.193 120.400 0.156 0.000 2.280 187 D HA 0.202 4.842 4.640 -0.001 0.000 0.243 187 D C 0.763 177.050 176.300 -0.021 0.000 1.129 187 D CA -0.172 53.862 54.000 0.057 0.000 0.848 187 D CB 1.590 42.446 40.800 0.093 0.000 1.107 187 D HN 0.451 nan 8.370 nan 0.000 0.471 188 L N 2.906 124.069 121.223 -0.100 0.000 2.217 188 L HA -0.105 4.235 4.340 -0.001 0.000 0.211 188 L C 2.358 179.294 176.870 0.111 0.000 1.107 188 L CA 0.676 55.534 54.840 0.029 0.000 0.783 188 L CB -0.081 41.945 42.059 -0.055 0.000 0.919 188 L HN 0.555 nan 8.230 nan 0.000 0.442 189 Q N 0.151 119.952 119.800 0.002 0.000 2.033 189 Q HA -0.154 4.185 4.340 -0.001 0.000 0.196 189 Q C 2.327 178.344 176.000 0.027 0.000 0.970 189 Q CA 1.360 57.185 55.803 0.038 0.000 0.828 189 Q CB -0.024 28.714 28.738 -0.001 0.000 0.895 189 Q HN 0.473 nan 8.270 nan 0.000 0.440 190 A N 1.013 123.840 122.820 0.011 0.000 2.032 190 A HA -0.186 4.134 4.320 -0.001 0.000 0.221 190 A C 1.631 179.218 177.584 0.005 0.000 1.165 190 A CA 1.586 53.631 52.037 0.013 0.000 0.645 190 A CB -0.295 18.720 19.000 0.025 0.000 0.807 190 A HN 0.391 nan 8.150 nan 0.000 0.453 191 E N -2.075 118.135 120.200 0.016 0.000 2.474 191 E HA 0.226 4.575 4.350 -0.001 0.000 0.194 191 E C 1.248 177.767 176.600 -0.134 0.000 1.041 191 E CA 0.771 57.173 56.400 0.002 0.000 0.874 191 E CB 0.362 30.122 29.700 0.100 0.000 0.914 191 E HN 0.784 nan 8.360 nan 0.000 0.498 192 G N 0.233 108.941 108.800 -0.154 0.000 2.260 192 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.179 192 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.179 192 G C -0.067 174.577 174.900 -0.427 0.000 1.002 192 G CA -0.408 44.511 45.100 -0.301 0.000 0.677 192 G HN 0.141 nan 8.290 nan 0.000 0.486 193 Y N 0.142 120.461 120.300 0.032 0.000 2.496 193 Y HA 0.794 5.344 4.550 -0.001 0.000 0.325 193 Y C 0.848 176.768 175.900 0.034 0.000 1.271 193 Y CA -0.651 57.372 58.100 -0.128 0.000 1.368 193 Y CB 0.683 39.017 38.460 -0.209 0.000 1.415 193 Y HN 0.332 nan 8.280 nan 0.000 0.527 194 W N -0.899 120.485 121.300 0.141 0.000 3.075 194 W HA 0.392 5.052 4.660 -0.001 0.000 0.334 194 W C 0.218 176.767 176.519 0.050 0.000 1.243 194 W CA -0.998 56.379 57.345 0.054 0.000 1.170 194 W CB 1.282 30.757 29.460 0.025 0.000 1.452 194 W HN 0.618 nan 8.180 nan 0.000 0.572 195 E N 0.685 121.057 120.200 0.287 0.000 2.038 195 E HA -0.269 4.080 4.350 -0.001 0.000 0.195 195 E C 1.792 178.476 176.600 0.141 0.000 1.000 195 E CA 2.397 58.885 56.400 0.147 0.000 0.803 195 E CB -0.063 29.713 29.700 0.126 0.000 0.750 195 E HN 0.500 nan 8.360 nan 0.000 0.448 196 E N -0.071 120.290 120.200 0.268 0.000 2.150 196 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 196 E C 2.120 178.777 176.600 0.095 0.000 0.985 196 E CA 0.707 57.235 56.400 0.214 0.000 0.814 196 E CB -0.076 29.789 29.700 0.275 0.000 0.752 196 E HN 0.296 nan 8.360 nan 0.000 0.466 197 L N 1.127 122.275 121.223 -0.125 0.000 1.989 197 L HA -0.216 4.124 4.340 -0.001 0.000 0.211 197 L C 2.307 179.027 176.870 -0.250 0.000 1.071 197 L CA 1.650 56.187 54.840 -0.506 0.000 0.749 197 L CB -0.652 40.575 42.059 -1.388 0.000 0.890 197 L HN 0.170 nan 8.230 nan 0.000 0.431 198 L N -0.808 120.305 121.223 -0.183 0.000 2.046 198 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 198 L C 2.240 179.114 176.870 0.006 0.000 1.077 198 L CA 1.386 56.193 54.840 -0.055 0.000 0.747 198 L CB -0.834 41.208 42.059 -0.027 0.000 0.896 198 L HN 0.303 nan 8.230 nan 0.000 0.432 199 D N -0.749 119.653 120.400 0.003 0.000 2.103 199 D HA -0.115 4.525 4.640 -0.001 0.000 0.199 199 D C 2.206 178.494 176.300 -0.020 0.000 0.978 199 D CA 1.842 55.847 54.000 0.009 0.000 0.829 199 D CB -0.226 40.592 40.800 0.031 0.000 0.981 199 D HN 0.310 nan 8.370 nan 0.000 0.464 200 T N -0.886 113.658 114.554 -0.016 0.000 2.901 200 T HA -0.014 4.335 4.350 -0.001 0.000 0.252 200 T C 2.029 176.703 174.700 -0.044 0.000 1.035 200 T CA 1.058 63.148 62.100 -0.018 0.000 1.142 200 T CB -0.557 68.319 68.868 0.014 0.000 0.869 200 T HN 0.019 nan 8.240 nan 0.000 0.442 201 T N 1.193 115.712 114.554 -0.058 0.000 2.896 201 T HA 0.021 4.371 4.350 -0.001 0.000 0.263 201 T C 0.758 175.403 174.700 -0.092 0.000 1.050 201 T CA 0.396 62.456 62.100 -0.067 0.000 1.140 201 T CB -0.360 68.462 68.868 -0.076 0.000 0.877 201 T HN 0.415 nan 8.240 nan 0.000 0.457 202 Q N 0.957 120.695 119.800 -0.102 0.000 2.453 202 Q HA -0.121 4.218 4.340 -0.001 0.000 0.330 202 Q C -2.518 173.430 176.000 -0.086 0.000 1.417 202 Q CA -0.378 55.318 55.803 -0.179 0.000 0.902 202 Q CB -0.805 27.701 28.738 -0.386 0.000 1.154 202 Q HN 0.410 nan 8.270 nan 0.000 0.395 203 P HA 0.158 nan 4.420 nan 0.000 0.272 203 P C -0.485 176.899 177.300 0.140 0.000 1.230 203 P CA 0.051 63.171 63.100 0.032 0.000 0.788 203 P CB 0.637 32.316 31.700 -0.035 0.000 0.949 204 A N 2.874 125.756 122.820 0.102 0.000 2.488 204 A HA 0.324 4.644 4.320 -0.001 0.000 0.249 204 A C 0.487 178.142 177.584 0.119 0.000 1.083 204 A CA -0.220 51.899 52.037 0.137 0.000 0.768 204 A CB -0.715 18.333 19.000 0.080 0.000 1.017 204 A HN 0.432 nan 8.150 nan 0.000 0.496 205 I N 3.614 124.261 120.570 0.129 0.000 2.355 205 I HA 0.316 4.485 4.170 -0.001 0.000 0.288 205 I C -0.720 175.428 176.117 0.051 0.000 0.999 205 I CA -0.659 60.672 61.300 0.051 0.000 1.163 205 I CB 1.414 39.387 38.000 -0.045 0.000 1.316 205 I HN 0.246 nan 8.210 nan 0.000 0.454 206 V N 7.048 126.876 119.914 -0.142 0.000 2.459 206 V HA 0.420 4.539 4.120 -0.001 0.000 0.295 206 V C 0.088 175.935 176.094 -0.413 0.000 1.029 206 V CA -0.703 61.386 62.300 -0.352 0.000 0.874 206 V CB 2.185 33.661 31.823 -0.579 0.000 0.985 206 V HN 0.432 nan 8.190 nan 0.000 0.438 207 V N 5.297 125.069 119.914 -0.237 0.000 2.417 207 V HA 0.563 4.682 4.120 -0.001 0.000 0.291 207 V C -0.073 175.955 176.094 -0.111 0.000 1.024 207 V CA -0.800 61.455 62.300 -0.075 0.000 0.861 207 V CB 1.609 33.516 31.823 0.141 0.000 0.985 207 V HN 0.860 nan 8.190 nan 0.000 0.436 208 K N 2.806 123.179 120.400 -0.046 0.000 2.385 208 K HA 0.742 5.061 4.320 -0.001 0.000 0.248 208 K C -1.426 175.318 176.600 0.240 0.000 0.955 208 K CA -0.866 55.430 56.287 0.014 0.000 0.816 208 K CB 2.851 35.321 32.500 -0.049 0.000 1.250 208 K HN 0.648 nan 8.250 nan 0.000 0.434 209 D N 0.309 120.835 120.400 0.210 0.000 2.570 209 D HA 0.489 5.129 4.640 -0.001 0.000 0.244 209 D C -1.643 174.758 176.300 0.169 0.000 1.178 209 D CA -0.402 53.854 54.000 0.427 0.000 0.881 209 D CB 1.197 42.409 40.800 0.687 0.000 1.453 209 D HN 0.319 nan 8.370 nan 0.000 0.447 210 W N 2.033 123.616 121.300 0.472 0.000 2.739 210 W HA 0.534 5.193 4.660 -0.001 0.000 0.331 210 W C -0.788 176.078 176.519 0.580 0.000 1.049 210 W CA -0.642 56.973 57.345 0.450 0.000 1.234 210 W CB 1.286 31.030 29.460 0.474 0.000 1.404 210 W HN 0.245 nan 8.180 nan 0.000 0.477 211 Y N 0.493 121.116 120.300 0.538 0.000 2.571 211 Y HA 0.842 5.392 4.550 -0.001 0.000 0.341 211 Y C -0.388 175.442 175.900 -0.117 0.000 1.076 211 Y CA -1.434 56.777 58.100 0.185 0.000 1.029 211 Y CB 1.451 39.668 38.460 -0.404 0.000 1.308 211 Y HN 0.358 nan 8.280 nan 0.000 0.461 212 S N 0.741 116.272 115.700 -0.281 0.000 2.776 212 S HA 0.988 5.457 4.470 -0.001 0.000 0.292 212 S C -0.740 173.670 174.600 -0.317 0.000 1.187 212 S CA -0.411 57.414 58.200 -0.624 0.000 0.834 212 S CB 1.450 63.627 63.200 -1.706 0.000 1.199 212 S HN 1.685 nan 8.310 nan 0.000 0.514 213 G N -0.333 108.278 108.800 -0.316 0.000 2.680 213 G HA2 0.649 4.608 3.960 -0.001 0.000 0.290 213 G HA3 0.649 4.608 3.960 -0.001 0.000 0.290 213 G C -1.318 173.473 174.900 -0.183 0.000 1.355 213 G CA -1.146 43.843 45.100 -0.184 0.000 0.903 213 G HN 0.757 nan 8.290 nan 0.000 0.474 214 R N -0.651 119.800 120.500 -0.082 0.000 2.615 214 R HA 0.295 4.635 4.340 -0.001 0.000 0.270 214 R C 1.652 177.946 176.300 -0.011 0.000 1.081 214 R CA 0.338 56.428 56.100 -0.017 0.000 1.154 214 R CB 0.711 31.078 30.300 0.111 0.000 1.063 214 R HN 0.665 nan 8.270 nan 0.000 0.519 215 T N -2.786 111.778 114.554 0.016 0.000 3.088 215 T HA -0.071 4.278 4.350 -0.001 0.000 0.259 215 T C 0.857 175.580 174.700 0.038 0.000 1.122 215 T CA 0.900 63.008 62.100 0.013 0.000 1.095 215 T CB -0.029 68.852 68.868 0.021 0.000 0.930 215 T HN 0.699 nan 8.240 nan 0.000 0.508 216 D N 0.856 121.310 120.400 0.091 0.000 2.395 216 D HA 0.470 5.109 4.640 -0.001 0.000 0.213 216 D C 0.327 176.625 176.300 -0.004 0.000 1.110 216 D CA -0.299 53.768 54.000 0.110 0.000 0.835 216 D CB 0.172 41.114 40.800 0.236 0.000 0.965 216 D HN 0.583 nan 8.370 nan 0.000 0.505 217 A N -0.437 122.338 122.820 -0.075 0.000 2.606 217 A HA 0.698 5.018 4.320 -0.001 0.000 0.293 217 A C -0.029 177.445 177.584 -0.183 0.000 1.082 217 A CA -0.436 51.419 52.037 -0.305 0.000 0.685 217 A CB 1.352 20.044 19.000 -0.513 0.000 1.284 217 A HN 0.141 nan 8.150 nan 0.000 0.408 218 G N 0.032 108.701 108.800 -0.219 0.000 2.502 218 G HA2 0.688 4.647 3.960 -0.001 0.000 0.305 218 G HA3 0.688 4.647 3.960 -0.001 0.000 0.305 218 G C -0.097 174.716 174.900 -0.145 0.000 1.190 218 G CA 0.316 45.331 45.100 -0.141 0.000 0.933 218 G HN 1.833 nan 8.290 nan 0.000 0.503 219 S N -1.239 114.398 115.700 -0.106 0.000 2.643 219 S HA 0.711 5.181 4.470 -0.001 0.000 0.270 219 S C -1.152 173.393 174.600 -0.093 0.000 1.166 219 S CA -0.900 57.225 58.200 -0.125 0.000 0.815 219 S CB 1.343 64.472 63.200 -0.119 0.000 1.139 219 S HN 0.573 nan 8.310 nan 0.000 0.472 220 L N 1.051 122.180 121.223 -0.156 0.000 2.341 220 L HA 0.718 5.057 4.340 -0.001 0.000 0.267 220 L C -1.286 175.549 176.870 -0.057 0.000 1.009 220 L CA -0.849 53.950 54.840 -0.068 0.000 0.819 220 L CB 1.591 43.632 42.059 -0.030 0.000 1.323 220 L HN 0.833 nan 8.230 nan 0.000 0.425 221 Y N 1.241 121.503 120.300 -0.063 0.000 2.524 221 Y HA 0.645 5.194 4.550 -0.001 0.000 0.344 221 Y C -0.897 175.056 175.900 0.089 0.000 1.012 221 Y CA -0.735 57.309 58.100 -0.093 0.000 1.068 221 Y CB 2.007 40.170 38.460 -0.494 0.000 1.249 221 Y HN 0.683 nan 8.280 nan 0.000 0.468 222 E N 5.116 124.939 120.200 -0.629 0.000 2.343 222 E HA 0.541 4.891 4.350 -0.001 0.000 0.278 222 E C -2.608 173.461 176.600 -0.885 0.000 0.910 222 E CA -0.943 55.064 56.400 -0.655 0.000 0.757 222 E CB 2.097 31.602 29.700 -0.324 0.000 1.218 222 E HN 0.656 nan 8.360 nan 0.000 0.435 223 L N 2.724 123.557 121.223 -0.651 0.000 2.410 223 L HA 0.641 4.980 4.340 -0.001 0.000 0.270 223 L C -1.624 175.065 176.870 -0.302 0.000 0.983 223 L CA 0.032 54.618 54.840 -0.423 0.000 0.822 223 L CB 2.373 44.322 42.059 -0.184 0.000 1.285 223 L HN 0.604 nan 8.230 nan 0.000 0.409 224 T N 4.231 118.628 114.554 -0.262 0.000 2.949 224 T HA 0.695 5.045 4.350 -0.001 0.000 0.300 224 T C -1.112 173.517 174.700 -0.118 0.000 0.988 224 T CA -0.471 61.523 62.100 -0.177 0.000 0.993 224 T CB 1.492 70.263 68.868 -0.161 0.000 0.984 224 T HN 0.344 nan 8.240 nan 0.000 0.442 225 V N 4.082 124.019 119.914 0.038 0.000 2.638 225 V HA 0.657 4.776 4.120 -0.001 0.000 0.306 225 V C -0.302 175.898 176.094 0.177 0.000 1.052 225 V CA -0.912 61.465 62.300 0.128 0.000 0.885 225 V CB 2.154 34.148 31.823 0.286 0.000 0.999 225 V HN 0.742 nan 8.190 nan 0.000 0.424 226 R N 3.766 124.285 120.500 0.032 0.000 2.771 226 R HA 0.716 5.055 4.340 -0.001 0.000 0.274 226 R C -1.552 174.625 176.300 -0.205 0.000 0.987 226 R CA -0.837 55.227 56.100 -0.060 0.000 0.908 226 R CB 2.461 32.741 30.300 -0.033 0.000 1.213 226 R HN 0.534 nan 8.270 nan 0.000 0.468 227 L N 3.774 124.818 121.223 -0.297 0.000 2.282 227 L HA 0.515 4.854 4.340 -0.001 0.000 0.288 227 L C -0.616 176.186 176.870 -0.114 0.000 1.033 227 L CA -0.644 54.011 54.840 -0.309 0.000 0.807 227 L CB 0.941 42.708 42.059 -0.486 0.000 1.209 227 L HN 0.350 nan 8.230 nan 0.000 0.423 228 L N 2.230 123.444 121.223 -0.016 0.000 2.346 228 L HA 0.481 4.821 4.340 -0.001 0.000 0.274 228 L C 0.530 177.479 176.870 0.131 0.000 1.007 228 L CA -0.553 54.338 54.840 0.086 0.000 0.818 228 L CB 2.082 44.232 42.059 0.151 0.000 1.284 228 L HN 0.682 nan 8.230 nan 0.000 0.424 229 S N 0.031 115.795 115.700 0.107 0.000 2.617 229 S HA 0.087 4.556 4.470 -0.001 0.000 0.259 229 S C 0.853 175.573 174.600 0.201 0.000 1.301 229 S CA -0.440 57.821 58.200 0.101 0.000 0.984 229 S CB 0.789 64.030 63.200 0.069 0.000 0.954 229 S HN 0.787 nan 8.310 nan 0.000 0.572 230 E N 0.584 120.874 120.200 0.150 0.000 2.347 230 E HA -0.155 4.195 4.350 -0.001 0.000 0.196 230 E C 1.040 177.763 176.600 0.205 0.000 1.008 230 E CA 1.119 57.672 56.400 0.256 0.000 0.852 230 E CB -0.852 28.924 29.700 0.126 0.000 0.783 230 E HN 0.824 nan 8.360 nan 0.000 0.505 231 N N 1.486 120.256 118.700 0.117 0.000 2.512 231 N HA -0.079 4.660 4.740 -0.001 0.000 0.183 231 N C -0.368 175.176 175.510 0.056 0.000 1.073 231 N CA 0.772 53.866 53.050 0.073 0.000 0.911 231 N CB -0.033 38.482 38.487 0.047 0.000 0.964 231 N HN 0.164 nan 8.380 nan 0.000 0.447 232 E N -0.177 120.073 120.200 0.084 0.000 2.596 232 E HA -0.140 4.209 4.350 -0.001 0.000 0.272 232 E C -1.373 175.231 176.600 0.008 0.000 1.039 232 E CA 0.190 56.604 56.400 0.024 0.000 0.804 232 E CB -1.238 28.421 29.700 -0.069 0.000 1.373 232 E HN 0.463 nan 8.360 nan 0.000 0.404 233 D N 0.558 120.974 120.400 0.027 0.000 2.304 233 D HA 0.165 4.805 4.640 -0.001 0.000 0.250 233 D C 0.417 176.725 176.300 0.014 0.000 1.107 233 D CA -0.248 53.761 54.000 0.016 0.000 0.885 233 D CB 1.435 42.248 40.800 0.023 0.000 1.192 233 D HN -0.128 nan 8.370 nan 0.000 0.436 234 V N 3.254 123.169 119.914 0.002 0.000 2.479 234 V HA -0.009 4.110 4.120 -0.001 0.000 0.281 234 V C 1.441 177.540 176.094 0.009 0.000 1.031 234 V CA 0.150 62.448 62.300 -0.003 0.000 1.038 234 V CB 0.498 32.317 31.823 -0.007 0.000 0.981 234 V HN 0.440 nan 8.190 nan 0.000 0.478 235 L N 4.244 125.470 121.223 0.005 0.000 2.556 235 L HA 0.577 4.916 4.340 -0.001 0.000 0.226 235 L C 0.768 177.669 176.870 0.051 0.000 1.089 235 L CA 0.567 55.424 54.840 0.029 0.000 0.864 235 L CB 0.202 42.281 42.059 0.034 0.000 1.067 235 L HN 0.750 nan 8.230 nan 0.000 0.477 236 A N 0.048 122.885 122.820 0.029 0.000 2.594 236 A HA 0.628 4.948 4.320 -0.001 0.000 0.296 236 A C -1.371 176.281 177.584 0.115 0.000 1.056 236 A CA -0.432 51.670 52.037 0.108 0.000 0.693 236 A CB 1.588 20.689 19.000 0.170 0.000 1.278 236 A HN 0.017 nan 8.150 nan 0.000 0.408 237 E N 0.530 120.868 120.200 0.229 0.000 2.367 237 E HA 0.728 5.077 4.350 -0.001 0.000 0.273 237 E C -2.097 174.685 176.600 0.305 0.000 0.903 237 E CA -0.569 55.961 56.400 0.216 0.000 0.764 237 E CB 1.879 31.622 29.700 0.071 0.000 1.252 237 E HN 0.870 nan 8.360 nan 0.000 0.446 238 F N 2.700 122.703 119.950 0.088 0.000 2.585 238 F HA 0.741 5.268 4.527 -0.001 0.000 0.319 238 F C -1.835 173.896 175.800 -0.114 0.000 1.165 238 F CA -0.293 57.609 58.000 -0.163 0.000 0.949 238 F CB 1.786 40.560 39.000 -0.377 0.000 1.218 238 F HN 0.507 nan 8.300 nan 0.000 0.453 239 A N 3.489 125.822 122.820 -0.812 0.000 2.456 239 A HA 0.472 4.792 4.320 -0.001 0.000 0.288 239 A C 0.259 177.489 177.584 -0.590 0.000 1.042 239 A CA 0.016 51.725 52.037 -0.547 0.000 0.738 239 A CB 0.834 19.657 19.000 -0.294 0.000 1.266 239 A HN 0.958 nan 8.150 nan 0.000 0.407 240 T N -0.203 114.063 114.554 -0.480 0.000 2.985 240 T HA 0.440 4.790 4.350 -0.001 0.000 0.266 240 T C 1.328 175.893 174.700 -0.224 0.000 1.076 240 T CA 1.199 63.101 62.100 -0.330 0.000 1.135 240 T CB -0.544 68.200 68.868 -0.206 0.000 0.890 240 T HN 2.661 nan 8.240 nan 0.000 0.480 241 G N 1.271 109.934 108.800 -0.228 0.000 2.855 241 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.352 241 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.352 241 G C -0.972 173.834 174.900 -0.157 0.000 1.415 241 G CA -0.659 44.332 45.100 -0.180 0.000 0.871 241 G HN 0.746 nan 8.290 nan 0.000 0.543 242 Q N -0.667 119.066 119.800 -0.112 0.000 2.279 242 Q HA 0.545 4.885 4.340 -0.001 0.000 0.256 242 Q C 0.451 176.471 176.000 0.033 0.000 0.937 242 Q CA -0.458 55.338 55.803 -0.012 0.000 0.933 242 Q CB 1.995 30.771 28.738 0.063 0.000 1.189 242 Q HN 1.305 nan 8.270 nan 0.000 0.417 243 V N -1.588 118.365 119.914 0.065 0.000 2.914 243 V HA 0.893 5.013 4.120 -0.001 0.000 0.314 243 V C -0.451 175.693 176.094 0.083 0.000 1.084 243 V CA -1.318 61.021 62.300 0.066 0.000 0.963 243 V CB 1.647 33.518 31.823 0.080 0.000 1.025 243 V HN 0.804 nan 8.190 nan 0.000 0.432 244 A N 2.766 125.627 122.820 0.067 0.000 2.362 244 A HA 0.672 4.991 4.320 -0.001 0.000 0.276 244 A C -0.048 177.584 177.584 0.080 0.000 1.153 244 A CA -0.404 51.664 52.037 0.052 0.000 0.813 244 A CB 0.541 19.557 19.000 0.027 0.000 1.081 244 A HN 1.185 nan 8.150 nan 0.000 0.507 245 V N 5.550 125.510 119.914 0.076 0.000 2.555 245 V HA 0.155 4.275 4.120 -0.001 0.000 0.286 245 V C -1.829 174.296 176.094 0.051 0.000 1.044 245 V CA -1.031 61.343 62.300 0.124 0.000 1.026 245 V CB 0.819 32.702 31.823 0.099 0.000 0.981 245 V HN 0.801 nan 8.190 nan 0.000 0.480 246 P HA -0.081 nan 4.420 nan 0.000 0.257 246 P C 0.816 178.095 177.300 -0.034 0.000 1.153 246 P CA 0.484 63.580 63.100 -0.007 0.000 0.762 246 P CB 0.218 31.896 31.700 -0.037 0.000 0.743 247 E N 2.381 122.564 120.200 -0.029 0.000 2.409 247 E HA -0.192 4.158 4.350 -0.001 0.000 0.198 247 E C 0.575 177.150 176.600 -0.042 0.000 1.024 247 E CA 0.722 57.098 56.400 -0.041 0.000 0.861 247 E CB -0.372 29.307 29.700 -0.036 0.000 0.788 247 E HN 0.424 nan 8.360 nan 0.000 0.521 248 D N 0.546 120.922 120.400 -0.040 0.000 2.363 248 D HA 0.008 4.647 4.640 -0.001 0.000 0.226 248 D C 1.422 177.688 176.300 -0.056 0.000 1.020 248 D CA 0.702 54.681 54.000 -0.036 0.000 0.892 248 D CB -0.077 40.708 40.800 -0.025 0.000 0.900 248 D HN 0.327 nan 8.370 nan 0.000 0.531 249 G N 0.089 108.833 108.800 -0.093 0.000 2.162 249 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.260 249 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.260 249 G C 0.408 175.155 174.900 -0.254 0.000 0.976 249 G CA 0.641 45.642 45.100 -0.165 0.000 0.655 249 G HN 0.899 nan 8.290 nan 0.000 0.533 250 S N -0.858 114.737 115.700 -0.175 0.000 2.593 250 S HA 0.500 4.970 4.470 -0.001 0.000 0.269 250 S C 0.215 174.676 174.600 -0.231 0.000 1.334 250 S CA -0.284 57.829 58.200 -0.145 0.000 1.015 250 S CB 0.828 64.004 63.200 -0.040 0.000 0.912 250 S HN 0.431 nan 8.310 nan 0.000 0.541 251 W N 1.886 123.147 121.300 -0.066 0.000 2.272 251 W HA 0.469 5.129 4.660 -0.001 0.000 0.318 251 W C 0.261 176.697 176.519 -0.139 0.000 1.255 251 W CA -0.791 56.527 57.345 -0.044 0.000 1.200 251 W CB 0.952 30.397 29.460 -0.025 0.000 1.170 251 W HN 0.402 nan 8.180 nan 0.000 0.549 252 M N 2.840 122.348 119.600 -0.154 0.000 2.311 252 M HA 0.229 4.708 4.480 -0.001 0.000 0.325 252 M C -0.417 175.512 176.300 -0.619 0.000 1.061 252 M CA -0.938 54.060 55.300 -0.503 0.000 0.957 252 M CB 1.578 33.539 32.600 -1.064 0.000 1.646 252 M HN 0.468 nan 8.290 nan 0.000 0.434 253 E N 2.746 122.493 120.200 -0.757 0.000 2.249 253 E HA 0.603 4.952 4.350 -0.001 0.000 0.280 253 E C -1.587 174.710 176.600 -0.505 0.000 1.016 253 E CA -0.411 55.296 56.400 -1.156 0.000 0.830 253 E CB 1.772 30.610 29.700 -1.436 0.000 1.081 253 E HN 0.707 nan 8.360 nan 0.000 0.395 254 I N 2.144 122.544 120.570 -0.283 0.000 2.582 254 I HA 0.395 4.565 4.170 -0.001 0.000 0.292 254 I C -1.408 174.702 176.117 -0.011 0.000 1.066 254 I CA -0.270 61.041 61.300 0.019 0.000 1.053 254 I CB 2.045 40.239 38.000 0.323 0.000 1.241 254 I HN 0.357 nan 8.210 nan 0.000 0.421 255 S N 4.667 120.349 115.700 -0.029 0.000 2.575 255 S HA 0.550 5.019 4.470 -0.001 0.000 0.278 255 S C -1.564 172.867 174.600 -0.282 0.000 1.139 255 S CA -0.391 57.722 58.200 -0.145 0.000 0.954 255 S CB 0.810 63.927 63.200 -0.138 0.000 1.054 255 S HN 0.799 nan 8.310 nan 0.000 0.483 256 H N 1.041 119.733 119.070 -0.631 0.000 2.865 256 H HA 0.704 5.260 4.556 -0.001 0.000 0.372 256 H C -1.077 173.865 175.328 -0.644 0.000 1.173 256 H CA -0.168 55.341 56.048 -0.898 0.000 1.147 256 H CB 1.963 30.553 29.762 -1.952 0.000 1.805 256 H HN 0.457 nan 8.280 nan 0.000 0.553 257 T N 4.378 118.225 114.554 -1.178 0.000 2.809 257 T HA 0.330 4.679 4.350 -0.001 0.000 0.284 257 T C -1.030 173.151 174.700 -0.865 0.000 0.992 257 T CA -0.424 61.229 62.100 -0.745 0.000 0.957 257 T CB -0.086 68.529 68.868 -0.421 0.000 0.942 257 T HN 0.281 nan 8.240 nan 0.000 0.439 258 F N 4.529 124.317 119.950 -0.271 0.000 2.404 258 F HA 0.665 5.192 4.527 -0.001 0.000 0.345 258 F C 0.649 176.548 175.800 0.165 0.000 1.110 258 F CA -0.899 57.092 58.000 -0.015 0.000 1.130 258 F CB 0.679 39.700 39.000 0.036 0.000 1.129 258 F HN 0.428 nan 8.300 nan 0.000 0.500 259 I N -1.823 118.960 120.570 0.354 0.000 3.191 259 I HA 0.434 4.603 4.170 -0.001 0.000 0.313 259 I C -0.712 175.409 176.117 0.007 0.000 1.193 259 I CA -1.275 60.119 61.300 0.157 0.000 0.968 259 I CB 2.075 40.087 38.000 0.021 0.000 1.262 259 I HN 0.428 nan 8.210 nan 0.000 0.456 260 D N 2.240 122.482 120.400 -0.262 0.000 2.730 260 D HA -0.277 4.362 4.640 -0.001 0.000 0.227 260 D C 0.520 176.708 176.300 -0.186 0.000 1.196 260 D CA 1.496 55.328 54.000 -0.280 0.000 0.620 260 D CB -1.118 39.617 40.800 -0.108 0.000 1.012 260 D HN 0.799 nan 8.370 nan 0.000 0.411 261 Y N -0.974 119.359 120.300 0.055 0.000 2.616 261 Y HA 0.289 4.839 4.550 -0.001 0.000 0.296 261 Y C 1.692 177.605 175.900 0.022 0.000 1.154 261 Y CA -0.023 58.110 58.100 0.055 0.000 1.325 261 Y CB -0.193 38.297 38.460 0.049 0.000 1.007 261 Y HN 0.321 nan 8.280 nan 0.000 0.542 262 G N 0.409 109.155 108.800 -0.091 0.000 2.660 262 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.215 262 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.215 262 G C -2.975 171.962 174.900 0.061 0.000 1.345 262 G CA -0.788 44.306 45.100 -0.010 0.000 0.877 262 G HN 0.289 nan 8.290 nan 0.000 0.549 263 P HA 0.528 nan 4.420 nan 0.000 0.280 263 P C 0.823 178.168 177.300 0.074 0.000 1.272 263 P CA 1.313 64.450 63.100 0.061 0.000 0.819 263 P CB 1.030 32.751 31.700 0.035 0.000 1.122 264 G N -0.948 107.887 108.800 0.058 0.000 2.148 264 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.254 264 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.254 264 G C -0.040 174.871 174.900 0.018 0.000 0.981 264 G CA -0.098 45.024 45.100 0.037 0.000 0.670 264 G HN 0.509 nan 8.290 nan 0.000 0.528 265 V N 0.662 120.588 119.914 0.020 0.000 2.458 265 V HA 0.292 4.411 4.120 -0.001 0.000 0.287 265 V C 1.550 177.574 176.094 -0.116 0.000 1.009 265 V CA 1.438 63.700 62.300 -0.063 0.000 1.091 265 V CB 1.012 32.741 31.823 -0.157 0.000 0.960 265 V HN 0.545 nan 8.190 nan 0.000 0.476 266 R N 4.438 124.845 120.500 -0.154 0.000 2.221 266 R HA 0.308 4.648 4.340 -0.001 0.000 0.195 266 R C -0.038 175.909 176.300 -0.588 0.000 0.956 266 R CA 0.652 56.518 56.100 -0.390 0.000 1.064 266 R CB 0.379 30.364 30.300 -0.525 0.000 1.049 266 R HN 0.494 nan 8.270 nan 0.000 0.534 267 F N -0.868 119.036 119.950 -0.078 0.000 2.620 267 F HA 0.580 5.107 4.527 -0.001 0.000 0.320 267 F C -0.778 174.945 175.800 -0.128 0.000 1.069 267 F CA -1.290 56.663 58.000 -0.077 0.000 0.953 267 F CB 2.189 41.157 39.000 -0.052 0.000 1.322 267 F HN -0.434 nan 8.300 nan 0.000 0.479 268 V N 1.703 121.680 119.914 0.106 0.000 2.487 268 V HA 0.513 4.632 4.120 -0.001 0.000 0.298 268 V C -0.631 175.501 176.094 0.064 0.000 1.028 268 V CA -0.865 61.432 62.300 -0.006 0.000 0.860 268 V CB 1.785 33.583 31.823 -0.042 0.000 0.991 268 V HN 0.703 nan 8.190 nan 0.000 0.427 269 R N 4.277 124.804 120.500 0.045 0.000 2.338 269 R HA 0.584 4.924 4.340 -0.001 0.000 0.317 269 R C -1.654 174.737 176.300 0.153 0.000 0.968 269 R CA -0.470 55.675 56.100 0.074 0.000 0.849 269 R CB 1.196 31.503 30.300 0.013 0.000 1.128 269 R HN 0.661 nan 8.270 nan 0.000 0.448 270 F N 3.636 123.595 119.950 0.014 0.000 2.477 270 F HA 0.380 4.907 4.527 -0.001 0.000 0.335 270 F C -1.094 174.741 175.800 0.057 0.000 1.130 270 F CA -0.515 57.510 58.000 0.041 0.000 0.948 270 F CB 1.527 40.544 39.000 0.028 0.000 1.154 270 F HN 0.617 nan 8.300 nan 0.000 0.439 271 E N 6.509 126.586 120.200 -0.205 0.000 2.275 271 E HA 0.372 4.721 4.350 -0.001 0.000 0.270 271 E C -1.649 174.862 176.600 -0.149 0.000 0.882 271 E CA -0.608 55.776 56.400 -0.026 0.000 0.758 271 E CB 1.447 31.153 29.700 0.009 0.000 1.195 271 E HN 0.917 nan 8.360 nan 0.000 0.419 272 H N 1.160 120.221 119.070 -0.014 0.000 2.941 272 H HA 0.912 5.467 4.556 -0.001 0.000 0.344 272 H C -0.420 174.988 175.328 0.133 0.000 1.235 272 H CA -1.607 54.400 56.048 -0.067 0.000 1.149 272 H CB 2.282 32.060 29.762 0.026 0.000 1.885 272 H HN 0.576 nan 8.280 nan 0.000 0.558 273 G N -1.271 107.666 108.800 0.228 0.000 2.649 273 G HA2 0.570 4.530 3.960 -0.001 0.000 0.290 273 G HA3 0.570 4.530 3.960 -0.001 0.000 0.290 273 G C -1.371 173.712 174.900 0.305 0.000 1.426 273 G CA -0.506 44.825 45.100 0.385 0.000 0.794 273 G HN 0.892 nan 8.290 nan 0.000 0.483 274 G N -1.321 107.462 108.800 -0.028 0.000 2.684 274 G HA2 0.805 4.765 3.960 -0.001 0.000 0.290 274 G HA3 0.805 4.765 3.960 -0.001 0.000 0.290 274 G C -1.124 173.168 174.900 -1.014 0.000 1.425 274 G CA -0.071 44.736 45.100 -0.488 0.000 0.822 274 G HN 1.178 nan 8.290 nan 0.000 0.482 275 Q N -0.894 118.247 119.800 -1.099 0.000 2.687 275 Q HA 0.546 4.886 4.340 -0.001 0.000 0.295 275 Q C -1.603 174.104 176.000 -0.488 0.000 0.920 275 Q CA -1.049 54.266 55.803 -0.813 0.000 0.766 275 Q CB 1.443 29.560 28.738 -1.034 0.000 1.467 275 Q HN 0.592 nan 8.270 nan 0.000 0.415 276 D N 0.166 120.387 120.400 -0.298 0.000 2.383 276 D HA 0.284 4.924 4.640 -0.001 0.000 0.248 276 D C -0.248 175.937 176.300 -0.190 0.000 1.170 276 D CA -0.288 53.596 54.000 -0.193 0.000 0.977 276 D CB 1.101 41.834 40.800 -0.111 0.000 1.120 276 D HN 0.618 nan 8.370 nan 0.000 0.481 277 S N -0.709 114.882 115.700 -0.181 0.000 2.312 277 S HA 0.405 4.874 4.470 -0.001 0.000 0.211 277 S C 0.420 174.905 174.600 -0.192 0.000 1.315 277 S CA -0.192 57.926 58.200 -0.137 0.000 1.267 277 S CB -0.575 62.561 63.200 -0.106 0.000 1.072 277 S HN 0.839 nan 8.310 nan 0.000 0.490 278 V N -3.838 115.933 119.914 -0.239 0.000 3.623 278 V HA 0.430 4.550 4.120 -0.001 0.000 0.283 278 V C 0.150 176.151 176.094 -0.155 0.000 1.643 278 V CA -0.498 61.565 62.300 -0.395 0.000 1.121 278 V CB -1.746 29.439 31.823 -1.062 0.000 0.933 278 V HN 0.527 nan 8.190 nan 0.000 0.420 279 Y N 1.441 121.655 120.300 -0.143 0.000 2.976 279 Y HA -0.216 4.333 4.550 -0.001 0.000 0.204 279 Y C -0.142 175.814 175.900 0.093 0.000 1.257 279 Y CA 0.494 58.586 58.100 -0.014 0.000 0.856 279 Y CB -1.190 37.247 38.460 -0.039 0.000 1.222 279 Y HN 0.584 nan 8.280 nan 0.000 0.442 280 W N 2.615 123.820 121.300 -0.158 0.000 2.436 280 W HA 0.499 5.158 4.660 -0.001 0.000 0.347 280 W C 0.453 176.860 176.519 -0.188 0.000 1.136 280 W CA -1.575 55.633 57.345 -0.227 0.000 1.286 280 W CB 0.584 29.856 29.460 -0.312 0.000 1.253 280 W HN 0.010 nan 8.180 nan 0.000 0.617 281 K N 0.786 121.190 120.400 0.007 0.000 2.154 281 K HA 0.517 4.837 4.320 -0.001 0.000 0.264 281 K C 0.505 177.182 176.600 0.128 0.000 1.008 281 K CA 0.763 57.050 56.287 0.000 0.000 0.937 281 K CB 0.974 33.410 32.500 -0.107 0.000 1.002 281 K HN 0.699 nan 8.250 nan 0.000 0.469 282 G N 2.018 110.685 108.800 -0.223 0.000 2.451 282 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.208 282 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.208 282 G C -1.279 173.128 174.900 -0.822 0.000 1.248 282 G CA -0.452 44.346 45.100 -0.504 0.000 0.989 282 G HN 0.599 nan 8.290 nan 0.000 0.559 283 W N 0.878 122.133 121.300 -0.075 0.000 1.986 283 W HA 0.582 5.242 4.660 -0.001 0.000 0.287 283 W C -0.124 176.251 176.519 -0.241 0.000 0.866 283 W CA -0.562 56.719 57.345 -0.107 0.000 2.056 283 W CB -0.203 29.225 29.460 -0.053 0.000 2.290 283 W HN 0.341 nan 8.180 nan 0.000 0.396 284 F N 0.018 120.043 119.950 0.124 0.000 2.695 284 F HA 0.249 4.776 4.527 -0.001 0.000 0.303 284 F C 1.940 177.718 175.800 -0.037 0.000 1.091 284 F CA -0.121 57.925 58.000 0.078 0.000 1.300 284 F CB -0.138 38.922 39.000 0.099 0.000 1.071 284 F HN -0.050 nan 8.300 nan 0.000 0.578 285 G N 0.403 109.242 108.800 0.065 0.000 2.590 285 G HA2 0.368 4.327 3.960 -0.001 0.000 0.276 285 G HA3 0.368 4.327 3.960 -0.001 0.000 0.276 285 G C 0.057 174.932 174.900 -0.043 0.000 1.337 285 G CA -0.133 44.923 45.100 -0.072 0.000 1.030 285 G HN 0.336 nan 8.290 nan 0.000 0.534 286 A N -0.947 121.824 122.820 -0.081 0.000 2.366 286 A HA 0.596 4.916 4.320 -0.001 0.000 0.249 286 A C 0.553 178.203 177.584 0.110 0.000 1.084 286 A CA -0.126 51.915 52.037 0.006 0.000 0.794 286 A CB 0.357 19.386 19.000 0.049 0.000 1.034 286 A HN 0.600 nan 8.150 nan 0.000 0.491 287 R N -0.311 120.242 120.500 0.088 0.000 2.387 287 R HA 0.524 4.863 4.340 -0.001 0.000 0.314 287 R C -0.824 175.692 176.300 0.360 0.000 0.958 287 R CA -0.479 55.725 56.100 0.174 0.000 0.846 287 R CB 1.832 32.017 30.300 -0.191 0.000 1.147 287 R HN 0.699 nan 8.270 nan 0.000 0.447 288 V N -0.888 119.332 119.914 0.510 0.000 2.769 288 V HA 0.913 5.032 4.120 -0.001 0.000 0.312 288 V C -0.297 176.181 176.094 0.641 0.000 1.061 288 V CA -0.375 62.254 62.300 0.548 0.000 0.931 288 V CB 2.084 34.069 31.823 0.270 0.000 1.010 288 V HN 0.804 nan 8.190 nan 0.000 0.433 289 T N 1.747 116.688 114.554 0.645 0.000 2.676 289 T HA 0.329 4.679 4.350 -0.001 0.000 0.308 289 T C -0.162 174.793 174.700 0.426 0.000 1.740 289 T CA 0.178 62.557 62.100 0.465 0.000 0.982 289 T CB 1.206 70.211 68.868 0.227 0.000 1.724 289 T HN 1.727 nan 8.240 nan 0.000 0.497 290 N N 1.007 119.828 118.700 0.202 0.000 2.696 290 N HA -0.145 4.594 4.740 -0.001 0.000 0.249 290 N C -0.280 175.491 175.510 0.435 0.000 1.090 290 N CA 1.263 54.441 53.050 0.213 0.000 0.716 290 N CB -1.189 37.313 38.487 0.025 0.000 1.020 290 N HN 0.607 nan 8.380 nan 0.000 0.548 291 S N -0.433 115.522 115.700 0.424 0.000 2.572 291 S HA 0.448 4.917 4.470 -0.001 0.000 0.279 291 S C 0.525 175.209 174.600 0.139 0.000 1.341 291 S CA 0.051 58.453 58.200 0.336 0.000 1.043 291 S CB 1.431 64.785 63.200 0.257 0.000 0.887 291 S HN 0.580 nan 8.310 nan 0.000 0.516 292 S N 0.683 116.423 115.700 0.066 0.000 2.556 292 S HA 0.761 5.230 4.470 -0.001 0.000 0.271 292 S C -1.194 173.327 174.600 -0.131 0.000 1.135 292 S CA -0.785 57.406 58.200 -0.016 0.000 0.858 292 S CB 1.302 64.550 63.200 0.081 0.000 1.114 292 S HN 0.435 nan 8.310 nan 0.000 0.468 293 V N 2.473 122.323 119.914 -0.106 0.000 2.789 293 V HA 0.892 5.011 4.120 -0.001 0.000 0.311 293 V C -1.169 174.952 176.094 0.044 0.000 1.073 293 V CA -0.373 61.866 62.300 -0.102 0.000 0.921 293 V CB 1.570 33.378 31.823 -0.024 0.000 1.009 293 V HN 1.121 nan 8.190 nan 0.000 0.426 294 W N 3.068 124.386 121.300 0.030 0.000 2.959 294 W HA 0.841 5.500 4.660 -0.001 0.000 0.358 294 W C -2.011 174.487 176.519 -0.035 0.000 1.228 294 W CA -1.183 56.167 57.345 0.008 0.000 1.183 294 W CB 0.669 30.147 29.460 0.029 0.000 1.467 294 W HN 0.324 nan 8.180 nan 0.000 0.578 295 V N 2.198 122.313 119.914 0.336 0.000 2.547 295 V HA 0.642 4.761 4.120 -0.001 0.000 0.299 295 V C -0.158 176.058 176.094 0.202 0.000 1.040 295 V CA -0.681 61.673 62.300 0.089 0.000 0.913 295 V CB 1.117 32.732 31.823 -0.347 0.000 0.992 295 V HN 0.632 nan 8.190 nan 0.000 0.449 296 E N 5.184 125.480 120.200 0.160 0.000 2.413 296 E HA 0.606 4.956 4.350 -0.001 0.000 0.277 296 E C -3.017 173.621 176.600 0.063 0.000 0.958 296 E CA -1.959 54.512 56.400 0.119 0.000 0.779 296 E CB 2.535 32.344 29.700 0.183 0.000 1.278 296 E HN 0.396 nan 8.360 nan 0.000 0.456 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.115 63.100 0.025 0.000 0.800 297 P CB 0.000 31.711 31.700 0.019 0.000 0.726