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 2eav_1_A DATA FIRST_RESID 210 DATA SEQUENCE cPGIVPRSVW GARETHcPRM TLPAKYGIII HTAGRTcNIS DEcRLLVRDI DATA SEQUENCE QSFYIDRLKS cDIGYNFLVG QDGAIYEGVG WNVQGSSTPG YDDIALGITF DATA SEQUENCE MGTFTGIPPN AAALEAAQDL IQcAMVKGYL TPNYLLVGHS DVARTLSPGQ DATA SEQUENCE ALYNIISTWP HFKH 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 210 c HA 0.000 nan 4.570 nan 0.000 0.325 210 c C 0.000 174.082 174.090 -0.014 0.000 1.270 210 c CA 0.000 56.327 56.329 -0.003 0.000 1.963 210 c CB 0.000 42.524 42.510 0.024 0.000 2.134 211 P HA 0.403 nan 4.420 nan 0.000 0.273 211 P C 0.181 177.447 177.300 -0.056 0.000 1.250 211 P CA 0.221 63.287 63.100 -0.056 0.000 0.793 211 P CB 0.573 32.219 31.700 -0.090 0.000 1.011 212 G N 0.014 108.773 108.800 -0.068 0.000 2.476 212 G HA2 0.548 4.505 3.960 -0.004 0.000 0.269 212 G HA3 0.548 4.505 3.960 -0.004 0.000 0.269 212 G C -0.574 174.259 174.900 -0.112 0.000 1.195 212 G CA -0.721 44.339 45.100 -0.067 0.000 0.843 212 G HN 0.472 nan 8.290 nan 0.000 0.545 213 I N 1.289 121.803 120.570 -0.093 0.000 2.478 213 I HA 0.177 4.345 4.170 -0.004 0.000 0.287 213 I C -0.044 176.028 176.117 -0.076 0.000 1.042 213 I CA -1.035 60.193 61.300 -0.121 0.000 1.067 213 I CB 2.293 40.236 38.000 -0.095 0.000 1.233 213 I HN 0.354 nan 8.210 nan 0.000 0.431 214 V N 8.759 128.578 119.914 -0.159 0.000 2.415 214 V HA 0.406 4.524 4.120 -0.004 0.000 0.267 214 V C -2.057 174.130 176.094 0.154 0.000 1.042 214 V CA -1.210 61.053 62.300 -0.062 0.000 1.000 214 V CB 0.532 32.221 31.823 -0.224 0.000 1.015 214 V HN 0.525 nan 8.190 nan 0.000 0.478 215 P HA 0.198 nan 4.420 nan 0.000 0.272 215 P C 0.404 177.736 177.300 0.053 0.000 1.240 215 P CA -0.215 62.969 63.100 0.140 0.000 0.791 215 P CB 0.808 32.541 31.700 0.055 0.000 0.978 216 R N 0.747 121.187 120.500 -0.099 0.000 2.139 216 R HA -0.135 4.203 4.340 -0.004 0.000 0.243 216 R C 2.421 178.283 176.300 -0.729 0.000 1.145 216 R CA 2.204 57.862 56.100 -0.736 0.000 0.976 216 R CB -0.973 29.067 30.300 -0.433 0.000 0.866 216 R HN 0.630 nan 8.270 nan 0.000 0.449 217 S N 0.026 115.532 115.700 -0.322 0.000 2.442 217 S HA -0.066 4.402 4.470 -0.004 0.000 0.236 217 S C 1.963 176.462 174.600 -0.168 0.000 1.007 217 S CA 1.090 59.157 58.200 -0.221 0.000 0.965 217 S CB -0.136 62.998 63.200 -0.110 0.000 0.773 217 S HN 0.088 nan 8.310 nan 0.000 0.504 218 V N 1.308 121.149 119.914 -0.122 0.000 2.500 218 V HA 0.049 4.167 4.120 -0.004 0.000 0.243 218 V C 2.356 178.511 176.094 0.101 0.000 1.039 218 V CA 1.147 63.456 62.300 0.014 0.000 1.053 218 V CB -0.836 31.043 31.823 0.093 0.000 0.695 218 V HN 0.877 nan 8.190 nan 0.000 0.463 219 W N 0.926 122.283 121.300 0.095 0.000 3.180 219 W HA 0.413 5.067 4.660 -0.009 0.000 0.254 219 W C 0.963 177.519 176.519 0.062 0.000 1.318 219 W CA 0.341 57.747 57.345 0.102 0.000 1.608 219 W CB -0.782 28.766 29.460 0.146 0.000 1.124 219 W HN 0.425 nan 8.180 nan 0.000 0.694 220 G N 1.544 110.240 108.800 -0.173 0.000 2.303 220 G HA2 0.006 3.964 3.960 -0.004 0.000 0.260 220 G HA3 0.006 3.964 3.960 -0.004 0.000 0.260 220 G C 0.268 174.975 174.900 -0.322 0.000 1.106 220 G CA -0.265 44.733 45.100 -0.169 0.000 0.900 220 G HN 0.669 nan 8.290 nan 0.000 0.495 221 A N 0.033 122.327 122.820 -0.876 0.000 2.407 221 A HA 0.730 5.048 4.320 -0.004 0.000 0.248 221 A C 0.924 178.319 177.584 -0.316 0.000 1.082 221 A CA 0.000 51.529 52.037 -0.847 0.000 0.785 221 A CB 0.374 18.610 19.000 -1.273 0.000 1.020 221 A HN 0.661 nan 8.150 nan 0.000 0.489 222 R N 1.214 121.637 120.500 -0.129 0.000 2.438 222 R HA 0.285 4.622 4.340 -0.004 0.000 0.287 222 R C -0.674 175.576 176.300 -0.084 0.000 1.077 222 R CA -0.282 55.777 56.100 -0.068 0.000 1.034 222 R CB 0.478 30.774 30.300 -0.007 0.000 0.993 222 R HN 0.705 nan 8.270 nan 0.000 0.459 223 E N 1.204 121.362 120.200 -0.070 0.000 2.360 223 E HA 0.070 4.417 4.350 -0.004 0.000 0.269 223 E C 0.327 176.890 176.600 -0.062 0.000 1.022 223 E CA 0.181 56.547 56.400 -0.057 0.000 0.887 223 E CB 0.916 30.601 29.700 -0.026 0.000 0.990 223 E HN 0.685 nan 8.360 nan 0.000 0.426 224 T N -0.237 114.270 114.554 -0.080 0.000 2.565 224 T HA 0.685 5.033 4.350 -0.004 0.000 0.266 224 T C -1.178 173.433 174.700 -0.148 0.000 0.905 224 T CA -0.958 61.011 62.100 -0.220 0.000 1.122 224 T CB 0.991 69.733 68.868 -0.210 0.000 1.437 224 T HN 0.712 nan 8.240 nan 0.000 0.506 225 H N -1.912 117.152 119.070 -0.009 0.000 3.800 225 H HA 0.590 5.144 4.556 -0.004 0.000 0.501 225 H C -1.116 174.209 175.328 -0.006 0.000 1.751 225 H CA -1.201 54.842 56.048 -0.008 0.000 1.651 225 H CB -0.805 28.953 29.762 -0.006 0.000 2.581 225 H HN 0.785 nan 8.280 nan 0.000 0.618 226 c N 1.784 120.402 118.600 0.029 0.000 2.451 226 c HA 0.639 5.206 4.570 -0.004 0.000 0.391 226 c C -1.760 172.351 174.090 0.035 0.000 1.286 226 c CA -1.533 54.806 56.329 0.017 0.000 1.935 226 c CB 0.947 43.440 42.510 -0.029 0.000 2.188 226 c HN 0.644 nan 8.230 nan 0.000 0.523 227 P HA 0.103 nan 4.420 nan 0.000 0.260 227 P C -0.187 177.126 177.300 0.022 0.000 1.185 227 P CA 0.446 63.562 63.100 0.026 0.000 0.763 227 P CB 0.281 31.992 31.700 0.019 0.000 0.776 228 R N 3.638 124.155 120.500 0.029 0.000 2.615 228 R HA 0.540 4.877 4.340 -0.004 0.000 0.270 228 R C -0.339 175.982 176.300 0.035 0.000 1.081 228 R CA -0.459 55.660 56.100 0.031 0.000 1.154 228 R CB 0.453 30.774 30.300 0.035 0.000 1.063 228 R HN 0.469 nan 8.270 nan 0.000 0.519 229 M N 2.692 122.318 119.600 0.043 0.000 2.259 229 M HA 0.275 4.752 4.480 -0.004 0.000 0.304 229 M C -1.175 175.169 176.300 0.074 0.000 1.019 229 M CA -0.466 54.868 55.300 0.057 0.000 0.922 229 M CB 2.116 34.751 32.600 0.060 0.000 1.600 229 M HN 0.748 nan 8.290 nan 0.000 0.433 230 T N 3.117 117.716 114.554 0.075 0.000 2.767 230 T HA 0.532 4.879 4.350 -0.004 0.000 0.288 230 T C -0.146 174.617 174.700 0.106 0.000 0.963 230 T CA -0.949 61.200 62.100 0.083 0.000 1.019 230 T CB 0.742 69.650 68.868 0.066 0.000 0.923 230 T HN 0.479 nan 8.240 nan 0.000 0.468 231 L N 3.710 125.010 121.223 0.129 0.000 2.469 231 L HA 0.558 4.896 4.340 -0.004 0.000 0.253 231 L C -1.358 175.587 176.870 0.126 0.000 1.143 231 L CA -2.288 52.650 54.840 0.163 0.000 0.804 231 L CB -0.606 41.599 42.059 0.244 0.000 1.214 231 L HN 0.640 nan 8.230 nan 0.000 0.476 232 P HA 0.315 nan 4.420 nan 0.000 0.276 232 P C -1.353 176.045 177.300 0.163 0.000 1.244 232 P CA -0.531 62.660 63.100 0.151 0.000 0.801 232 P CB 0.934 32.696 31.700 0.104 0.000 1.006 233 A N 2.296 125.233 122.820 0.195 0.000 2.309 233 A HA 0.302 4.620 4.320 -0.004 0.000 0.298 233 A C 1.247 178.956 177.584 0.207 0.000 1.165 233 A CA -0.677 51.486 52.037 0.210 0.000 0.821 233 A CB 0.456 19.595 19.000 0.232 0.000 1.102 233 A HN 0.582 nan 8.150 nan 0.000 0.500 234 K N 0.970 121.511 120.400 0.235 0.000 2.426 234 K HA 0.087 4.405 4.320 -0.004 0.000 0.193 234 K C -0.991 175.641 176.600 0.055 0.000 1.028 234 K CA 0.622 57.006 56.287 0.162 0.000 1.047 234 K CB 0.001 32.599 32.500 0.162 0.000 0.821 234 K HN 0.614 nan 8.250 nan 0.000 0.513 235 Y N 0.060 120.491 120.300 0.218 0.000 2.512 235 Y HA 0.496 5.043 4.550 -0.004 0.000 0.348 235 Y C 0.069 176.076 175.900 0.178 0.000 0.990 235 Y CA -0.971 57.265 58.100 0.227 0.000 1.033 235 Y CB 2.616 41.225 38.460 0.248 0.000 1.259 235 Y HN 0.046 nan 8.280 nan 0.000 0.461 236 G N 3.156 112.158 108.800 0.336 0.000 2.730 236 G HA2 0.640 4.597 3.960 -0.004 0.000 0.291 236 G HA3 0.640 4.597 3.960 -0.004 0.000 0.291 236 G C -1.446 173.608 174.900 0.256 0.000 1.456 236 G CA -0.464 44.769 45.100 0.221 0.000 0.996 236 G HN 0.509 nan 8.290 nan 0.000 0.528 237 I N 2.732 123.418 120.570 0.193 0.000 2.362 237 I HA 0.329 4.497 4.170 -0.004 0.000 0.289 237 I C -0.609 175.574 176.117 0.110 0.000 0.994 237 I CA -0.868 60.520 61.300 0.147 0.000 1.158 237 I CB 1.959 39.998 38.000 0.065 0.000 1.315 237 I HN 0.180 nan 8.210 nan 0.000 0.451 238 I N 7.482 128.140 120.570 0.147 0.000 2.365 238 I HA 0.362 4.530 4.170 -0.004 0.000 0.291 238 I C 0.093 176.278 176.117 0.113 0.000 1.004 238 I CA -0.110 61.282 61.300 0.153 0.000 1.311 238 I CB 0.696 38.821 38.000 0.207 0.000 1.401 238 I HN 0.277 nan 8.210 nan 0.000 0.491 239 I N 5.242 125.862 120.570 0.083 0.000 3.042 239 I HA 0.449 4.616 4.170 -0.004 0.000 0.310 239 I C -0.407 175.847 176.117 0.230 0.000 1.117 239 I CA -0.685 60.659 61.300 0.074 0.000 1.003 239 I CB 2.077 39.995 38.000 -0.136 0.000 1.228 239 I HN 0.715 nan 8.210 nan 0.000 0.443 240 H N -1.354 117.809 119.070 0.155 0.000 2.717 240 H HA 0.426 4.980 4.556 -0.004 0.000 0.366 240 H C 0.179 175.553 175.328 0.077 0.000 1.132 240 H CA -0.496 55.675 56.048 0.205 0.000 1.180 240 H CB 1.980 31.943 29.762 0.333 0.000 1.678 240 H HN 0.645 nan 8.280 nan 0.000 0.537 241 T N 0.079 114.625 114.554 -0.014 0.000 2.995 241 T HA 0.073 4.421 4.350 -0.004 0.000 0.269 241 T C 1.646 176.192 174.700 -0.256 0.000 1.091 241 T CA 0.578 62.626 62.100 -0.087 0.000 1.128 241 T CB -0.323 68.488 68.868 -0.096 0.000 0.891 241 T HN 1.276 nan 8.240 nan 0.000 0.492 242 A N 0.084 122.515 122.820 -0.649 0.000 3.172 242 A HA 0.007 4.325 4.320 -0.004 0.000 0.263 242 A C 1.032 178.381 177.584 -0.392 0.000 1.215 242 A CA 1.299 52.908 52.037 -0.713 0.000 1.065 242 A CB -2.188 16.543 19.000 -0.448 0.000 1.148 242 A HN 1.213 nan 8.150 nan 0.000 0.904 243 G N -0.811 107.792 108.800 -0.328 0.000 2.857 243 G HA2 0.616 4.574 3.960 -0.004 0.000 0.217 243 G HA3 0.616 4.574 3.960 -0.004 0.000 0.217 243 G C 0.089 174.842 174.900 -0.245 0.000 1.357 243 G CA -0.259 44.689 45.100 -0.253 0.000 1.033 243 G HN 1.225 nan 8.290 nan 0.000 0.571 244 R N -1.489 118.900 120.500 -0.186 0.000 2.707 244 R HA 0.534 4.872 4.340 -0.004 0.000 0.270 244 R C -0.159 176.057 176.300 -0.139 0.000 1.083 244 R CA -0.140 55.866 56.100 -0.156 0.000 1.182 244 R CB 0.524 30.756 30.300 -0.114 0.000 1.084 244 R HN 0.386 nan 8.270 nan 0.000 0.528 245 T N -0.638 113.853 114.554 -0.104 0.000 2.922 245 T HA 0.594 4.941 4.350 -0.004 0.000 0.281 245 T C -0.769 173.915 174.700 -0.027 0.000 1.005 245 T CA -0.383 61.696 62.100 -0.036 0.000 0.982 245 T CB 0.763 69.646 68.868 0.025 0.000 1.158 245 T HN 0.872 nan 8.240 nan 0.000 0.566 246 c N 1.522 120.122 118.600 -0.000 0.000 2.985 246 c HA 0.732 5.300 4.570 -0.004 0.000 0.314 246 c C -0.029 174.076 174.090 0.026 0.000 1.215 246 c CA -0.953 55.368 56.329 -0.014 0.000 1.414 246 c CB 0.145 42.614 42.510 -0.068 0.000 1.842 246 c HN 1.039 nan 8.230 nan 0.000 0.477 247 N N 0.998 119.717 118.700 0.030 0.000 2.451 247 N HA 0.481 5.219 4.740 -0.004 0.000 0.271 247 N C -0.581 174.961 175.510 0.053 0.000 1.410 247 N CA -0.454 52.627 53.050 0.051 0.000 0.884 247 N CB 0.549 39.065 38.487 0.049 0.000 1.332 247 N HN 0.914 nan 8.380 nan 0.000 0.498 248 I N -4.989 115.614 120.570 0.056 0.000 2.828 248 I HA 0.357 4.525 4.170 -0.004 0.000 0.295 248 I C 0.977 177.149 176.117 0.092 0.000 1.459 248 I CA -1.113 60.228 61.300 0.067 0.000 1.015 248 I CB 1.796 39.825 38.000 0.048 0.000 1.345 248 I HN -0.144 nan 8.210 nan 0.000 0.449 249 S N 2.299 118.073 115.700 0.123 0.000 2.434 249 S HA -0.274 4.193 4.470 -0.004 0.000 0.240 249 S C 1.439 176.127 174.600 0.147 0.000 1.052 249 S CA 2.711 61.018 58.200 0.178 0.000 1.198 249 S CB -0.386 62.894 63.200 0.132 0.000 1.124 249 S HN 0.944 nan 8.310 nan 0.000 0.426 250 D N 0.656 121.117 120.400 0.101 0.000 2.154 250 D HA -0.174 4.464 4.640 -0.004 0.000 0.190 250 D C 2.046 178.375 176.300 0.049 0.000 1.003 250 D CA 1.810 55.858 54.000 0.080 0.000 0.849 250 D CB -0.720 40.115 40.800 0.058 0.000 0.942 250 D HN 0.739 nan 8.370 nan 0.000 0.446 251 E N -0.245 119.972 120.200 0.028 0.000 2.038 251 E HA -0.187 4.161 4.350 -0.004 0.000 0.195 251 E C 2.290 178.854 176.600 -0.060 0.000 1.000 251 E CA 1.538 57.934 56.400 -0.007 0.000 0.803 251 E CB -0.132 29.566 29.700 -0.003 0.000 0.750 251 E HN 0.235 nan 8.360 nan 0.000 0.448 252 c N 0.542 119.089 118.600 -0.089 0.000 2.413 252 c HA -0.088 4.480 4.570 -0.004 0.000 0.276 252 c C 2.688 176.524 174.090 -0.424 0.000 1.248 252 c CA 0.923 57.074 56.329 -0.297 0.000 1.742 252 c CB -1.113 41.184 42.510 -0.354 0.000 2.017 252 c HN 0.458 nan 8.230 nan 0.000 0.481 253 R N 0.118 120.521 120.500 -0.162 0.000 2.096 253 R HA -0.141 4.197 4.340 -0.004 0.000 0.235 253 R C 2.059 178.356 176.300 -0.004 0.000 1.127 253 R CA 1.303 57.400 56.100 -0.004 0.000 0.968 253 R CB -0.542 29.899 30.300 0.235 0.000 0.861 253 R HN 0.451 nan 8.270 nan 0.000 0.440 254 L N 0.899 122.118 121.223 -0.007 0.000 2.093 254 L HA -0.076 4.261 4.340 -0.004 0.000 0.208 254 L C 1.894 178.735 176.870 -0.048 0.000 1.085 254 L CA 1.451 56.298 54.840 0.012 0.000 0.755 254 L CB -0.363 41.703 42.059 0.013 0.000 0.904 254 L HN 0.174 nan 8.230 nan 0.000 0.435 255 L N -1.566 119.579 121.223 -0.130 0.000 2.093 255 L HA -0.154 4.184 4.340 -0.004 0.000 0.208 255 L C 2.268 179.007 176.870 -0.218 0.000 1.085 255 L CA 1.067 55.811 54.840 -0.159 0.000 0.755 255 L CB -0.084 41.861 42.059 -0.190 0.000 0.904 255 L HN 0.144 nan 8.230 nan 0.000 0.435 256 V N -0.187 119.496 119.914 -0.385 0.000 2.427 256 V HA -0.256 3.862 4.120 -0.004 0.000 0.248 256 V C 2.591 178.435 176.094 -0.417 0.000 1.051 256 V CA 1.892 63.833 62.300 -0.598 0.000 1.048 256 V CB -0.619 30.481 31.823 -1.205 0.000 0.666 256 V HN 0.479 nan 8.190 nan 0.000 0.456 257 R N 0.326 120.758 120.500 -0.114 0.000 2.081 257 R HA -0.176 4.161 4.340 -0.004 0.000 0.235 257 R C 1.982 178.367 176.300 0.142 0.000 1.131 257 R CA 2.033 58.270 56.100 0.228 0.000 0.960 257 R CB -0.352 30.117 30.300 0.281 0.000 0.856 257 R HN 0.476 nan 8.270 nan 0.000 0.436 258 D N 0.297 120.733 120.400 0.060 0.000 2.097 258 D HA -0.145 4.493 4.640 -0.004 0.000 0.195 258 D C 1.881 178.256 176.300 0.124 0.000 0.989 258 D CA 1.510 55.554 54.000 0.074 0.000 0.827 258 D CB -0.157 40.653 40.800 0.016 0.000 0.966 258 D HN 0.323 nan 8.370 nan 0.000 0.456 259 I N 0.696 121.314 120.570 0.080 0.000 2.208 259 I HA -0.301 3.867 4.170 -0.004 0.000 0.245 259 I C 2.594 178.923 176.117 0.353 0.000 1.097 259 I CA 1.114 62.529 61.300 0.192 0.000 1.363 259 I CB -0.346 37.723 38.000 0.115 0.000 1.051 259 I HN 0.059 nan 8.210 nan 0.000 0.413 260 Q N 1.060 120.995 119.800 0.226 0.000 2.020 260 Q HA -0.203 4.135 4.340 -0.004 0.000 0.202 260 Q C 2.336 178.497 176.000 0.270 0.000 0.982 260 Q CA 2.385 58.346 55.803 0.264 0.000 0.838 260 Q CB -0.019 28.915 28.738 0.325 0.000 0.899 260 Q HN 0.389 nan 8.270 nan 0.000 0.423 261 S N 0.433 116.268 115.700 0.226 0.000 2.387 261 S HA -0.181 4.286 4.470 -0.004 0.000 0.230 261 S C 1.425 176.119 174.600 0.157 0.000 1.035 261 S CA 1.372 59.670 58.200 0.164 0.000 1.014 261 S CB -0.545 62.740 63.200 0.141 0.000 0.836 261 S HN 0.498 nan 8.310 nan 0.000 0.466 262 F N 1.086 121.080 119.950 0.073 0.000 2.102 262 F HA -0.147 4.378 4.527 -0.004 0.000 0.298 262 F C 1.963 177.731 175.800 -0.054 0.000 1.105 262 F CA 1.268 59.269 58.000 0.002 0.000 1.239 262 F CB -0.540 38.456 39.000 -0.007 0.000 0.991 262 F HN 0.160 nan 8.300 nan 0.000 0.474 263 Y N 0.066 120.391 120.300 0.041 0.000 2.224 263 Y HA -0.243 4.306 4.550 -0.003 0.000 0.289 263 Y C 2.362 178.182 175.900 -0.133 0.000 1.146 263 Y CA 1.409 59.463 58.100 -0.077 0.000 1.182 263 Y CB -0.244 38.212 38.460 -0.008 0.000 0.983 263 Y HN 0.047 nan 8.280 nan 0.000 0.524 264 I N -0.546 120.052 120.570 0.047 0.000 2.235 264 I HA -0.199 3.969 4.170 -0.004 0.000 0.241 264 I C 1.627 177.697 176.117 -0.077 0.000 1.085 264 I CA 1.255 62.551 61.300 -0.007 0.000 1.378 264 I CB -1.111 36.901 38.000 0.021 0.000 1.076 264 I HN 0.204 nan 8.210 nan 0.000 0.415 265 D N 0.807 121.151 120.400 -0.093 0.000 2.106 265 D HA -0.071 4.567 4.640 -0.004 0.000 0.203 265 D C 2.386 178.570 176.300 -0.193 0.000 0.977 265 D CA 1.004 54.937 54.000 -0.111 0.000 0.844 265 D CB -0.109 40.655 40.800 -0.060 0.000 1.002 265 D HN 0.177 nan 8.370 nan 0.000 0.461 266 R N 0.357 120.644 120.500 -0.354 0.000 2.052 266 R HA 0.101 4.438 4.340 -0.004 0.000 0.226 266 R C 2.567 178.608 176.300 -0.432 0.000 1.145 266 R CA 0.505 56.340 56.100 -0.441 0.000 0.952 266 R CB -0.780 29.063 30.300 -0.762 0.000 0.847 266 R HN 0.244 nan 8.270 nan 0.000 0.431 267 L N 0.897 121.766 121.223 -0.590 0.000 2.418 267 L HA 0.050 4.388 4.340 -0.004 0.000 0.218 267 L C 0.322 177.056 176.870 -0.227 0.000 1.125 267 L CA 0.227 54.823 54.840 -0.407 0.000 0.835 267 L CB -0.153 41.594 42.059 -0.519 0.000 0.953 267 L HN 0.074 nan 8.230 nan 0.000 0.454 268 K N 0.665 120.948 120.400 -0.194 0.000 3.125 268 K HA -0.144 4.174 4.320 -0.004 0.000 0.268 268 K C 0.241 176.803 176.600 -0.064 0.000 1.078 268 K CA 0.444 56.667 56.287 -0.105 0.000 0.775 268 K CB -1.888 30.561 32.500 -0.085 0.000 1.253 268 K HN 0.330 nan 8.250 nan 0.000 0.486 269 S N -0.979 114.696 115.700 -0.041 0.000 2.632 269 S HA 0.198 4.666 4.470 -0.004 0.000 0.267 269 S C 1.623 176.234 174.600 0.019 0.000 1.276 269 S CA -0.090 58.129 58.200 0.031 0.000 0.998 269 S CB 1.273 64.587 63.200 0.189 0.000 0.953 269 S HN 0.474 nan 8.310 nan 0.000 0.547 270 c N 1.961 120.564 118.600 0.005 0.000 2.432 270 c HA 0.167 4.734 4.570 -0.004 0.000 0.280 270 c C 0.711 174.775 174.090 -0.043 0.000 1.353 270 c CA 0.829 57.138 56.329 -0.034 0.000 1.766 270 c CB -1.189 41.298 42.510 -0.038 0.000 1.924 270 c HN 0.883 nan 8.230 nan 0.000 0.509 271 D N -2.373 118.017 120.400 -0.017 0.000 2.865 271 D HA 0.202 4.840 4.640 -0.004 0.000 0.343 271 D C -1.121 175.132 176.300 -0.079 0.000 1.372 271 D CA -0.558 53.428 54.000 -0.024 0.000 0.862 271 D CB 0.371 41.138 40.800 -0.056 0.000 1.425 271 D HN 0.131 nan 8.370 nan 0.000 0.501 272 I N 0.956 121.446 120.570 -0.134 0.000 2.775 272 I HA 0.226 4.394 4.170 -0.004 0.000 0.290 272 I C 1.554 177.193 176.117 -0.796 0.000 1.203 272 I CA 0.690 61.712 61.300 -0.463 0.000 1.433 272 I CB 0.909 38.792 38.000 -0.195 0.000 1.354 272 I HN 0.504 nan 8.210 nan 0.000 0.579 273 G N 6.690 114.436 108.800 -1.757 0.000 2.956 273 G HA2 -0.033 3.925 3.960 -0.004 0.000 0.207 273 G HA3 -0.033 3.925 3.960 -0.004 0.000 0.207 273 G C -0.226 174.109 174.900 -0.942 0.000 1.162 273 G CA 0.101 44.474 45.100 -1.213 0.000 0.796 273 G HN 0.626 nan 8.290 nan 0.000 0.527 274 Y N -1.532 118.542 120.300 -0.377 0.000 2.446 274 Y HA 0.338 4.885 4.550 -0.004 0.000 0.345 274 Y C 0.939 176.653 175.900 -0.310 0.000 0.984 274 Y CA -1.202 56.737 58.100 -0.268 0.000 1.058 274 Y CB 1.601 39.927 38.460 -0.223 0.000 1.220 274 Y HN -0.096 nan 8.280 nan 0.000 0.455 275 N N 1.128 119.718 118.700 -0.183 0.000 2.142 275 N HA 0.010 4.748 4.740 -0.004 0.000 0.186 275 N C -1.058 173.867 175.510 -0.976 0.000 1.023 275 N CA 1.268 53.983 53.050 -0.558 0.000 0.852 275 N CB 0.158 38.353 38.487 -0.486 0.000 0.998 275 N HN 0.408 nan 8.380 nan 0.000 0.424 276 F N -1.035 118.826 119.950 -0.148 0.000 2.631 276 F HA 0.503 5.030 4.527 0.000 0.000 0.308 276 F C -1.159 174.525 175.800 -0.193 0.000 1.097 276 F CA -1.168 56.716 58.000 -0.192 0.000 0.952 276 F CB 1.524 40.346 39.000 -0.297 0.000 1.307 276 F HN -0.321 nan 8.300 nan 0.000 0.450 277 L N 2.019 123.267 121.223 0.042 0.000 2.370 277 L HA 0.790 5.128 4.340 -0.004 0.000 0.266 277 L C -1.052 175.782 176.870 -0.060 0.000 1.002 277 L CA -0.833 53.945 54.840 -0.104 0.000 0.818 277 L CB 2.189 44.156 42.059 -0.153 0.000 1.325 277 L HN 0.277 nan 8.230 nan 0.000 0.418 278 V N 1.239 121.051 119.914 -0.170 0.000 2.376 278 V HA 0.674 4.791 4.120 -0.004 0.000 0.287 278 V C 0.527 176.653 176.094 0.053 0.000 1.015 278 V CA -0.668 61.573 62.300 -0.099 0.000 0.834 278 V CB 1.181 32.768 31.823 -0.393 0.000 1.001 278 V HN 0.835 nan 8.190 nan 0.000 0.428 279 G N 2.569 111.459 108.800 0.150 0.000 2.507 279 G HA2 0.334 4.292 3.960 -0.004 0.000 0.271 279 G HA3 0.334 4.292 3.960 -0.004 0.000 0.271 279 G C 0.236 175.231 174.900 0.158 0.000 1.189 279 G CA -0.389 44.780 45.100 0.115 0.000 0.859 279 G HN 0.698 nan 8.290 nan 0.000 0.542 280 Q N -0.081 119.805 119.800 0.144 0.000 2.291 280 Q HA -0.008 4.330 4.340 -0.004 0.000 0.211 280 Q C 0.547 176.610 176.000 0.105 0.000 0.925 280 Q CA 0.245 56.130 55.803 0.137 0.000 0.949 280 Q CB 0.320 29.148 28.738 0.149 0.000 1.015 280 Q HN 0.741 nan 8.270 nan 0.000 0.477 281 D N -1.519 118.950 120.400 0.116 0.000 2.367 281 D HA 0.055 4.693 4.640 -0.004 0.000 0.207 281 D C 1.167 177.519 176.300 0.086 0.000 1.034 281 D CA 0.676 54.737 54.000 0.101 0.000 0.861 281 D CB 0.228 41.106 40.800 0.129 0.000 0.943 281 D HN 0.202 nan 8.370 nan 0.000 0.515 282 G N -0.256 108.601 108.800 0.095 0.000 2.131 282 G HA2 -0.005 3.953 3.960 -0.004 0.000 0.223 282 G HA3 -0.005 3.953 3.960 -0.004 0.000 0.223 282 G C 0.258 175.177 174.900 0.032 0.000 0.990 282 G CA 0.004 45.141 45.100 0.062 0.000 0.671 282 G HN 0.796 nan 8.290 nan 0.000 0.521 283 A N 0.198 123.057 122.820 0.064 0.000 2.325 283 A HA 0.819 5.137 4.320 -0.004 0.000 0.333 283 A C -0.032 177.518 177.584 -0.058 0.000 1.155 283 A CA -0.682 51.322 52.037 -0.054 0.000 0.814 283 A CB 0.880 19.786 19.000 -0.156 0.000 1.206 283 A HN 0.531 nan 8.150 nan 0.000 0.482 284 I N 2.055 122.502 120.570 -0.205 0.000 2.321 284 I HA 0.271 4.439 4.170 -0.004 0.000 0.291 284 I C -1.022 174.950 176.117 -0.240 0.000 0.998 284 I CA -0.560 60.643 61.300 -0.162 0.000 1.227 284 I CB 0.122 37.976 38.000 -0.245 0.000 1.368 284 I HN 0.493 nan 8.210 nan 0.000 0.466 285 Y N 3.575 123.847 120.300 -0.047 0.000 2.341 285 Y HA 0.274 4.828 4.550 0.007 0.000 0.337 285 Y C 0.873 176.856 175.900 0.138 0.000 1.014 285 Y CA -0.864 57.239 58.100 0.004 0.000 1.111 285 Y CB 1.052 39.407 38.460 -0.175 0.000 1.194 285 Y HN 0.509 nan 8.280 nan 0.000 0.462 286 E N 2.351 122.788 120.200 0.394 0.000 2.351 286 E HA 0.230 4.577 4.350 -0.004 0.000 0.266 286 E C 0.423 177.186 176.600 0.271 0.000 1.031 286 E CA 0.128 56.774 56.400 0.410 0.000 0.911 286 E CB 0.555 30.462 29.700 0.345 0.000 0.986 286 E HN 0.946 nan 8.360 nan 0.000 0.446 287 G N 2.966 111.733 108.800 -0.056 0.000 3.142 287 G HA2 -0.062 3.896 3.960 -0.004 0.000 0.178 287 G HA3 -0.062 3.896 3.960 -0.004 0.000 0.178 287 G C 1.052 175.913 174.900 -0.065 0.000 1.941 287 G CA 0.384 45.453 45.100 -0.051 0.000 0.902 287 G HN 0.614 nan 8.290 nan 0.000 0.517 288 V N -1.316 118.470 119.914 -0.213 0.000 3.041 288 V HA 0.471 4.589 4.120 -0.004 0.000 0.260 288 V C 1.350 177.292 176.094 -0.253 0.000 1.105 288 V CA 0.836 63.033 62.300 -0.171 0.000 1.125 288 V CB -1.236 30.486 31.823 -0.169 0.000 0.730 288 V HN 1.925 nan 8.190 nan 0.000 0.479 289 G N -0.912 107.550 108.800 -0.564 0.000 2.660 289 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.247 289 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.247 289 G C -0.220 174.326 174.900 -0.589 0.000 1.328 289 G CA -0.038 44.646 45.100 -0.694 0.000 0.884 289 G HN 0.373 nan 8.290 nan 0.000 0.531 290 W N 0.138 121.345 121.300 -0.155 0.000 2.354 290 W HA 0.005 4.658 4.660 -0.012 0.000 0.315 290 W C 2.601 179.061 176.519 -0.098 0.000 1.206 290 W CA 1.213 58.505 57.345 -0.089 0.000 1.290 290 W CB -0.169 29.203 29.460 -0.147 0.000 1.152 290 W HN 0.494 nan 8.180 nan 0.000 0.489 291 N N -0.132 118.670 118.700 0.169 0.000 2.412 291 N HA 0.023 4.761 4.740 -0.004 0.000 0.184 291 N C -0.210 175.327 175.510 0.045 0.000 1.101 291 N CA 0.579 53.687 53.050 0.096 0.000 0.881 291 N CB 0.384 38.921 38.487 0.084 0.000 0.969 291 N HN -0.054 nan 8.380 nan 0.000 0.459 292 V N 1.257 121.170 119.914 -0.001 0.000 2.581 292 V HA 0.167 4.285 4.120 -0.004 0.000 0.303 292 V C 0.383 176.451 176.094 -0.043 0.000 1.041 292 V CA -0.825 61.462 62.300 -0.021 0.000 0.907 292 V CB 2.510 34.309 31.823 -0.040 0.000 0.994 292 V HN 0.040 nan 8.190 nan 0.000 0.442 293 Q N 1.285 121.072 119.800 -0.022 0.000 2.364 293 Q HA 0.378 4.715 4.340 -0.004 0.000 0.267 293 Q C 0.526 176.491 176.000 -0.058 0.000 0.999 293 Q CA 0.364 56.155 55.803 -0.021 0.000 0.886 293 Q CB 1.063 29.802 28.738 0.001 0.000 1.243 293 Q HN 0.982 nan 8.270 nan 0.000 0.415 294 G N 0.398 109.162 108.800 -0.059 0.000 2.543 294 G HA2 0.364 4.322 3.960 -0.004 0.000 0.290 294 G HA3 0.364 4.322 3.960 -0.004 0.000 0.290 294 G C -0.611 174.247 174.900 -0.070 0.000 1.310 294 G CA -0.214 44.824 45.100 -0.104 0.000 1.025 294 G HN 0.668 nan 8.290 nan 0.000 0.502 295 S N -2.149 113.491 115.700 -0.101 0.000 2.593 295 S HA 0.336 4.804 4.470 -0.004 0.000 0.178 295 S C 0.416 175.028 174.600 0.019 0.000 1.114 295 S CA 0.288 58.475 58.200 -0.021 0.000 1.199 295 S CB 0.427 63.623 63.200 -0.006 0.000 1.564 295 S HN 1.114 nan 8.310 nan 0.000 0.407 296 S N -0.179 115.545 115.700 0.040 0.000 2.593 296 S HA 0.262 4.730 4.470 -0.004 0.000 0.235 296 S C 0.329 175.087 174.600 0.263 0.000 1.059 296 S CA -0.082 58.205 58.200 0.146 0.000 0.953 296 S CB 0.307 63.566 63.200 0.098 0.000 0.897 296 S HN 0.397 nan 8.310 nan 0.000 0.507 297 T N 4.627 119.290 114.554 0.183 0.000 3.155 297 T HA 0.467 4.814 4.350 -0.004 0.000 0.384 297 T C -3.071 171.752 174.700 0.205 0.000 1.351 297 T CA -1.338 60.887 62.100 0.208 0.000 1.198 297 T CB 1.190 70.137 68.868 0.131 0.000 1.106 297 T HN 0.062 nan 8.240 nan 0.000 0.564 298 P HA 0.142 nan 4.420 nan 0.000 0.258 298 P C 1.183 178.589 177.300 0.176 0.000 1.172 298 P CA 1.346 64.528 63.100 0.136 0.000 0.762 298 P CB 0.207 31.968 31.700 0.102 0.000 0.764 299 G N 2.168 111.021 108.800 0.089 0.000 2.284 299 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.230 299 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.230 299 G C 0.644 175.430 174.900 -0.189 0.000 1.021 299 G CA -0.045 45.031 45.100 -0.041 0.000 0.619 299 G HN 0.480 nan 8.290 nan 0.000 0.510 300 Y N 0.651 120.917 120.300 -0.056 0.000 2.558 300 Y HA 0.230 4.778 4.550 -0.004 0.000 0.273 300 Y C 2.318 178.200 175.900 -0.030 0.000 1.100 300 Y CA 0.385 58.424 58.100 -0.102 0.000 1.276 300 Y CB -0.006 38.331 38.460 -0.205 0.000 1.196 300 Y HN 0.117 nan 8.280 nan 0.000 0.527 301 D N 0.933 121.424 120.400 0.152 0.000 2.339 301 D HA -0.255 4.382 4.640 -0.004 0.000 0.189 301 D C 1.334 177.683 176.300 0.082 0.000 1.022 301 D CA 2.091 56.149 54.000 0.097 0.000 0.884 301 D CB -0.450 40.389 40.800 0.064 0.000 0.916 301 D HN 0.594 nan 8.370 nan 0.000 0.453 302 D N 0.204 120.645 120.400 0.068 0.000 2.349 302 D HA -0.063 4.575 4.640 -0.004 0.000 0.224 302 D C 1.576 177.933 176.300 0.096 0.000 1.029 302 D CA 0.164 54.204 54.000 0.067 0.000 0.879 302 D CB -0.162 40.665 40.800 0.046 0.000 0.906 302 D HN 0.484 nan 8.370 nan 0.000 0.528 303 I N -4.179 116.470 120.570 0.131 0.000 3.817 303 I HA 0.630 4.797 4.170 -0.004 0.000 0.322 303 I C -0.291 176.001 176.117 0.292 0.000 1.512 303 I CA -0.825 60.591 61.300 0.192 0.000 1.066 303 I CB 0.863 38.976 38.000 0.189 0.000 1.336 303 I HN -0.048 nan 8.210 nan 0.000 0.539 304 A N 1.442 124.408 122.820 0.244 0.000 2.587 304 A HA 0.838 5.156 4.320 -0.004 0.000 0.293 304 A C -1.460 176.237 177.584 0.188 0.000 1.087 304 A CA -0.527 51.679 52.037 0.282 0.000 0.692 304 A CB 1.823 20.995 19.000 0.285 0.000 1.291 304 A HN 0.299 nan 8.150 nan 0.000 0.407 305 L N 1.915 123.250 121.223 0.186 0.000 2.276 305 L HA 0.527 4.864 4.340 -0.004 0.000 0.286 305 L C 0.806 177.736 176.870 0.100 0.000 1.024 305 L CA -0.564 54.355 54.840 0.132 0.000 0.826 305 L CB 1.658 43.825 42.059 0.181 0.000 1.211 305 L HN 0.894 nan 8.230 nan 0.000 0.422 306 G N 5.511 114.341 108.800 0.050 0.000 2.351 306 G HA2 0.511 4.469 3.960 -0.004 0.000 0.287 306 G HA3 0.511 4.469 3.960 -0.004 0.000 0.287 306 G C -0.292 174.626 174.900 0.030 0.000 1.159 306 G CA -0.279 44.851 45.100 0.050 0.000 0.929 306 G HN 0.499 nan 8.290 nan 0.000 0.435 307 I N 2.316 122.892 120.570 0.010 0.000 2.382 307 I HA 0.287 4.454 4.170 -0.004 0.000 0.285 307 I C 0.098 176.115 176.117 -0.168 0.000 1.007 307 I CA -0.486 60.778 61.300 -0.059 0.000 1.142 307 I CB 2.053 40.030 38.000 -0.039 0.000 1.289 307 I HN 0.388 nan 8.210 nan 0.000 0.453 308 T N 6.109 120.486 114.554 -0.296 0.000 2.841 308 T HA 0.603 4.951 4.350 -0.004 0.000 0.283 308 T C -0.686 173.815 174.700 -0.333 0.000 1.000 308 T CA -0.293 61.604 62.100 -0.338 0.000 0.977 308 T CB 0.702 69.132 68.868 -0.730 0.000 0.979 308 T HN 0.164 nan 8.240 nan 0.000 0.446 309 F N 3.525 123.460 119.950 -0.026 0.000 2.384 309 F HA 0.507 5.032 4.527 -0.004 0.000 0.338 309 F C 0.935 176.832 175.800 0.163 0.000 1.103 309 F CA -0.845 57.191 58.000 0.060 0.000 1.157 309 F CB 1.131 40.119 39.000 -0.020 0.000 1.167 309 F HN 0.318 nan 8.300 nan 0.000 0.529 310 M N 2.847 122.619 119.600 0.286 0.000 2.108 310 M HA 0.546 5.024 4.480 -0.004 0.000 0.354 310 M C 0.354 176.790 176.300 0.227 0.000 1.229 310 M CA 0.058 55.440 55.300 0.136 0.000 1.081 310 M CB 0.617 33.205 32.600 -0.021 0.000 1.606 310 M HN 0.854 nan 8.290 nan 0.000 0.467 311 G N 1.698 110.462 108.800 -0.060 0.000 2.346 311 G HA2 0.012 3.969 3.960 -0.004 0.000 0.294 311 G HA3 0.012 3.969 3.960 -0.004 0.000 0.294 311 G C -1.377 172.982 174.900 -0.902 0.000 1.294 311 G CA -1.023 43.788 45.100 -0.482 0.000 0.962 311 G HN 0.480 nan 8.290 nan 0.000 0.508 312 T N 1.157 115.034 114.554 -1.129 0.000 2.892 312 T HA 0.548 4.896 4.350 -0.004 0.000 0.311 312 T C -0.783 173.470 174.700 -0.746 0.000 1.033 312 T CA -0.110 61.532 62.100 -0.763 0.000 0.991 312 T CB 0.422 69.035 68.868 -0.425 0.000 0.981 312 T HN 0.481 nan 8.240 nan 0.000 0.457 313 F N 1.670 121.739 119.950 0.199 0.000 2.942 313 F HA 0.235 4.760 4.527 -0.003 0.000 0.324 313 F C 2.051 177.883 175.800 0.053 0.000 1.265 313 F CA -0.925 57.121 58.000 0.077 0.000 1.255 313 F CB -0.140 38.857 39.000 -0.005 0.000 1.048 313 F HN 0.564 nan 8.300 nan 0.000 0.512 314 T N -3.014 111.626 114.554 0.142 0.000 2.894 314 T HA 0.037 4.385 4.350 -0.004 0.000 0.258 314 T C 2.064 176.796 174.700 0.053 0.000 1.043 314 T CA 1.283 63.435 62.100 0.087 0.000 1.141 314 T CB -0.328 68.582 68.868 0.069 0.000 0.873 314 T HN 0.385 nan 8.240 nan 0.000 0.449 315 G N 0.492 109.317 108.800 0.043 0.000 2.921 315 G HA2 0.503 4.461 3.960 -0.004 0.000 0.213 315 G HA3 0.503 4.461 3.960 -0.004 0.000 0.213 315 G C 0.342 175.265 174.900 0.038 0.000 1.143 315 G CA -0.283 44.834 45.100 0.028 0.000 0.764 315 G HN 0.576 nan 8.290 nan 0.000 0.542 316 I N 1.211 121.826 120.570 0.074 0.000 2.644 316 I HA 0.306 4.474 4.170 -0.004 0.000 0.291 316 I C -2.564 173.649 176.117 0.160 0.000 1.180 316 I CA -2.227 59.124 61.300 0.085 0.000 1.040 316 I CB 3.504 41.551 38.000 0.078 0.000 1.255 316 I HN -0.162 nan 8.210 nan 0.000 0.422 317 P HA 0.366 nan 4.420 nan 0.000 0.279 317 P C -2.747 174.459 177.300 -0.157 0.000 1.252 317 P CA -1.808 61.238 63.100 -0.091 0.000 0.811 317 P CB 0.162 31.768 31.700 -0.156 0.000 1.035 318 P HA 0.038 nan 4.420 nan 0.000 0.270 318 P C -0.033 177.150 177.300 -0.195 0.000 1.223 318 P CA 0.171 62.959 63.100 -0.519 0.000 0.785 318 P CB 0.021 31.139 31.700 -0.971 0.000 0.923 319 N N 0.815 119.481 118.700 -0.057 0.000 2.267 319 N HA 0.037 4.775 4.740 -0.004 0.000 0.226 319 N C 1.087 176.586 175.510 -0.017 0.000 1.314 319 N CA 0.276 53.317 53.050 -0.014 0.000 0.887 319 N CB -0.428 38.074 38.487 0.025 0.000 1.120 319 N HN 0.343 nan 8.380 nan 0.000 0.440 320 A N 0.328 123.149 122.820 0.001 0.000 1.908 320 A HA -0.088 4.230 4.320 -0.004 0.000 0.218 320 A C 2.255 179.856 177.584 0.029 0.000 1.181 320 A CA 2.355 54.399 52.037 0.012 0.000 0.627 320 A CB -1.617 17.389 19.000 0.010 0.000 0.818 320 A HN 0.921 nan 8.150 nan 0.000 0.445 321 A N -0.038 122.800 122.820 0.031 0.000 1.884 321 A HA 0.006 4.324 4.320 -0.004 0.000 0.219 321 A C 2.559 180.182 177.584 0.065 0.000 1.197 321 A CA 2.767 54.827 52.037 0.038 0.000 0.637 321 A CB -1.235 17.789 19.000 0.040 0.000 0.827 321 A HN 1.191 nan 8.150 nan 0.000 0.450 322 A N -0.333 122.544 122.820 0.095 0.000 1.858 322 A HA -0.076 4.241 4.320 -0.004 0.000 0.216 322 A C 2.200 179.955 177.584 0.286 0.000 1.190 322 A CA 1.613 53.763 52.037 0.188 0.000 0.617 322 A CB -0.784 18.351 19.000 0.225 0.000 0.827 322 A HN 0.507 nan 8.150 nan 0.000 0.443 323 L N -0.533 120.819 121.223 0.216 0.000 2.013 323 L HA -0.277 4.061 4.340 -0.004 0.000 0.212 323 L C 2.642 179.607 176.870 0.158 0.000 1.073 323 L CA 1.985 56.989 54.840 0.272 0.000 0.753 323 L CB -0.862 41.294 42.059 0.162 0.000 0.890 323 L HN 0.503 nan 8.230 nan 0.000 0.432 324 E N 0.279 120.517 120.200 0.063 0.000 2.058 324 E HA -0.238 4.110 4.350 -0.004 0.000 0.194 324 E C 2.334 178.911 176.600 -0.037 0.000 0.997 324 E CA 1.248 57.639 56.400 -0.016 0.000 0.801 324 E CB -0.255 29.437 29.700 -0.013 0.000 0.746 324 E HN 0.533 nan 8.360 nan 0.000 0.450 325 A N 1.564 124.382 122.820 -0.003 0.000 1.933 325 A HA -0.109 4.209 4.320 -0.004 0.000 0.218 325 A C 2.396 179.934 177.584 -0.078 0.000 1.175 325 A CA 1.686 53.697 52.037 -0.042 0.000 0.628 325 A CB -0.596 18.386 19.000 -0.030 0.000 0.814 325 A HN 0.293 nan 8.150 nan 0.000 0.444 326 A N -0.521 122.283 122.820 -0.027 0.000 1.877 326 A HA -0.204 4.113 4.320 -0.004 0.000 0.216 326 A C 2.142 179.652 177.584 -0.124 0.000 1.186 326 A CA 1.580 53.580 52.037 -0.062 0.000 0.620 326 A CB -0.605 18.479 19.000 0.140 0.000 0.822 326 A HN 0.640 nan 8.150 nan 0.000 0.443 327 Q N -0.871 118.787 119.800 -0.238 0.000 2.124 327 Q HA -0.208 4.130 4.340 -0.004 0.000 0.202 327 Q C 1.740 177.598 176.000 -0.237 0.000 0.977 327 Q CA 1.431 56.987 55.803 -0.412 0.000 0.850 327 Q CB -0.314 28.046 28.738 -0.630 0.000 0.901 327 Q HN 0.685 nan 8.270 nan 0.000 0.429 328 D N 0.883 121.181 120.400 -0.170 0.000 2.144 328 D HA -0.157 4.481 4.640 -0.004 0.000 0.199 328 D C 1.757 177.997 176.300 -0.100 0.000 0.984 328 D CA 0.607 54.536 54.000 -0.118 0.000 0.834 328 D CB -0.009 40.735 40.800 -0.093 0.000 0.955 328 D HN 0.104 nan 8.370 nan 0.000 0.465 329 L N 0.144 121.295 121.223 -0.120 0.000 2.056 329 L HA -0.087 4.251 4.340 -0.004 0.000 0.207 329 L C 2.068 178.902 176.870 -0.061 0.000 1.078 329 L CA 1.172 55.944 54.840 -0.113 0.000 0.749 329 L CB -0.370 41.557 42.059 -0.220 0.000 0.901 329 L HN 0.046 nan 8.230 nan 0.000 0.433 330 I N -0.429 120.077 120.570 -0.106 0.000 2.113 330 I HA -0.325 3.843 4.170 -0.004 0.000 0.238 330 I C 2.535 178.581 176.117 -0.119 0.000 1.070 330 I CA 1.654 62.878 61.300 -0.127 0.000 1.332 330 I CB -1.453 36.458 38.000 -0.148 0.000 1.044 330 I HN 0.499 nan 8.210 nan 0.000 0.402 331 Q N 0.147 119.887 119.800 -0.101 0.000 2.077 331 Q HA -0.292 4.046 4.340 -0.004 0.000 0.206 331 Q C 2.666 178.648 176.000 -0.029 0.000 0.989 331 Q CA 2.803 58.572 55.803 -0.057 0.000 0.853 331 Q CB -0.241 28.454 28.738 -0.071 0.000 0.907 331 Q HN 0.639 nan 8.270 nan 0.000 0.418 332 c N 0.037 118.627 118.600 -0.017 0.000 2.386 332 c HA -0.206 4.361 4.570 -0.004 0.000 0.279 332 c C 2.829 176.940 174.090 0.034 0.000 1.208 332 c CA 1.622 57.960 56.329 0.015 0.000 1.747 332 c CB -1.481 41.061 42.510 0.054 0.000 2.046 332 c HN 0.705 nan 8.230 nan 0.000 0.453 333 A N 0.983 123.872 122.820 0.115 0.000 1.927 333 A HA -0.277 4.040 4.320 -0.004 0.000 0.220 333 A C 2.190 179.789 177.584 0.025 0.000 1.185 333 A CA 3.087 55.227 52.037 0.171 0.000 0.639 333 A CB -0.904 18.284 19.000 0.312 0.000 0.820 333 A HN 0.904 nan 8.150 nan 0.000 0.451 334 M N -0.424 119.162 119.600 -0.023 0.000 2.077 334 M HA -0.043 4.435 4.480 -0.004 0.000 0.261 334 M C 1.764 178.059 176.300 -0.008 0.000 1.070 334 M CA 2.414 57.727 55.300 0.023 0.000 1.125 334 M CB -1.097 31.597 32.600 0.155 0.000 1.339 334 M HN -0.008 nan 8.290 nan 0.000 0.409 335 V N 0.942 120.843 119.914 -0.022 0.000 2.324 335 V HA -0.266 3.852 4.120 -0.004 0.000 0.250 335 V C 2.408 178.426 176.094 -0.127 0.000 1.060 335 V CA 2.099 64.368 62.300 -0.051 0.000 1.042 335 V CB -1.021 30.777 31.823 -0.042 0.000 0.650 335 V HN 0.561 nan 8.190 nan 0.000 0.450 336 K N -0.589 119.687 120.400 -0.206 0.000 2.458 336 K HA 0.175 4.492 4.320 -0.004 0.000 0.194 336 K C 1.469 177.682 176.600 -0.644 0.000 1.024 336 K CA 0.687 56.724 56.287 -0.417 0.000 1.108 336 K CB 0.141 32.345 32.500 -0.493 0.000 0.846 336 K HN 0.618 nan 8.250 nan 0.000 0.518 337 G N 0.818 109.394 108.800 -0.373 0.000 2.184 337 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.264 337 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.264 337 G C 0.673 175.418 174.900 -0.258 0.000 0.975 337 G CA 0.467 45.392 45.100 -0.291 0.000 0.642 337 G HN 0.455 nan 8.290 nan 0.000 0.536 338 Y N -0.314 119.924 120.300 -0.105 0.000 2.314 338 Y HA 0.317 4.863 4.550 -0.007 0.000 0.293 338 Y C 1.925 177.843 175.900 0.031 0.000 1.129 338 Y CA 0.479 58.528 58.100 -0.084 0.000 1.201 338 Y CB 0.161 38.464 38.460 -0.262 0.000 0.999 338 Y HN 0.245 nan 8.280 nan 0.000 0.541 339 L N 0.385 121.693 121.223 0.141 0.000 2.331 339 L HA 0.279 4.617 4.340 -0.004 0.000 0.275 339 L C 0.471 177.425 176.870 0.139 0.000 1.022 339 L CA -1.004 53.901 54.840 0.108 0.000 0.812 339 L CB 1.643 43.640 42.059 -0.103 0.000 1.257 339 L HN 0.041 nan 8.230 nan 0.000 0.435 340 T N -1.226 113.440 114.554 0.186 0.000 2.856 340 T HA 0.131 4.479 4.350 -0.004 0.000 0.306 340 T C -1.915 172.924 174.700 0.231 0.000 1.062 340 T CA -1.282 60.917 62.100 0.165 0.000 1.083 340 T CB 0.827 69.775 68.868 0.133 0.000 0.984 340 T HN 0.362 nan 8.240 nan 0.000 0.542 341 P HA -0.096 nan 4.420 nan 0.000 0.216 341 P C 0.678 178.075 177.300 0.162 0.000 1.157 341 P CA 1.117 64.300 63.100 0.139 0.000 0.880 341 P CB 0.025 31.760 31.700 0.059 0.000 0.791 342 N N -0.831 117.914 118.700 0.075 0.000 2.671 342 N HA 0.075 4.813 4.740 -0.004 0.000 0.303 342 N C -0.230 175.282 175.510 0.003 0.000 1.351 342 N CA -0.363 52.648 53.050 -0.065 0.000 0.991 342 N CB -0.516 37.894 38.487 -0.129 0.000 1.307 342 N HN 0.309 nan 8.380 nan 0.000 0.512 343 Y N -0.451 119.973 120.300 0.207 0.000 2.652 343 Y HA 0.232 4.780 4.550 -0.003 0.000 0.344 343 Y C 0.093 176.065 175.900 0.120 0.000 1.254 343 Y CA -0.609 57.558 58.100 0.113 0.000 1.480 343 Y CB 0.362 38.884 38.460 0.104 0.000 1.345 343 Y HN -0.033 nan 8.280 nan 0.000 0.617 344 L N 4.463 125.750 121.223 0.108 0.000 2.307 344 L HA 0.418 4.756 4.340 -0.004 0.000 0.282 344 L C -0.606 176.415 176.870 0.251 0.000 1.051 344 L CA -0.961 53.882 54.840 0.005 0.000 0.804 344 L CB 1.421 43.283 42.059 -0.328 0.000 1.197 344 L HN 0.702 nan 8.230 nan 0.000 0.431 345 L N 5.125 126.523 121.223 0.292 0.000 2.307 345 L HA 0.791 5.129 4.340 -0.004 0.000 0.284 345 L C -0.536 176.503 176.870 0.283 0.000 1.023 345 L CA -0.321 54.753 54.840 0.389 0.000 0.810 345 L CB 1.788 44.156 42.059 0.515 0.000 1.231 345 L HN 0.411 nan 8.230 nan 0.000 0.423 346 V N 1.401 121.495 119.914 0.300 0.000 3.178 346 V HA 0.951 5.068 4.120 -0.004 0.000 0.302 346 V C -0.079 176.177 176.094 0.271 0.000 1.262 346 V CA -0.238 62.205 62.300 0.238 0.000 1.030 346 V CB 1.121 33.050 31.823 0.177 0.000 1.074 346 V HN 0.915 nan 8.190 nan 0.000 0.438 347 G N -0.515 108.487 108.800 0.335 0.000 2.451 347 G HA2 0.423 4.381 3.960 -0.004 0.000 0.303 347 G HA3 0.423 4.381 3.960 -0.004 0.000 0.303 347 G C 0.332 175.395 174.900 0.273 0.000 1.166 347 G CA 0.157 45.456 45.100 0.333 0.000 0.884 347 G HN 1.174 nan 8.290 nan 0.000 0.514 348 H N 0.233 119.372 119.070 0.115 0.000 2.319 348 H HA -0.245 4.310 4.556 -0.003 0.000 0.297 348 H C 2.752 178.093 175.328 0.021 0.000 1.097 348 H CA 1.895 57.979 56.048 0.059 0.000 1.285 348 H CB 0.295 30.105 29.762 0.080 0.000 1.368 348 H HN 0.569 nan 8.280 nan 0.000 0.495 349 S N -0.036 115.729 115.700 0.109 0.000 2.440 349 S HA -0.156 4.311 4.470 -0.004 0.000 0.238 349 S C 1.515 176.107 174.600 -0.014 0.000 1.010 349 S CA 1.494 59.670 58.200 -0.039 0.000 0.972 349 S CB -0.016 63.087 63.200 -0.162 0.000 0.774 349 S HN 0.448 nan 8.310 nan 0.000 0.501 350 D N 1.269 121.717 120.400 0.079 0.000 2.183 350 D HA -0.006 4.632 4.640 -0.004 0.000 0.203 350 D C 2.083 178.386 176.300 0.005 0.000 0.969 350 D CA 1.541 55.586 54.000 0.075 0.000 0.842 350 D CB 0.128 41.013 40.800 0.140 0.000 0.957 350 D HN 0.610 nan 8.370 nan 0.000 0.484 351 V N -2.515 117.360 119.914 -0.065 0.000 3.455 351 V HA 0.518 4.636 4.120 -0.004 0.000 0.250 351 V C 0.786 176.837 176.094 -0.070 0.000 1.230 351 V CA 0.055 62.258 62.300 -0.160 0.000 1.105 351 V CB 0.109 31.517 31.823 -0.692 0.000 0.850 351 V HN 0.040 nan 8.190 nan 0.000 0.461 352 A N 0.961 123.747 122.820 -0.055 0.000 2.337 352 A HA 0.760 5.077 4.320 -0.004 0.000 0.331 352 A C -0.073 177.455 177.584 -0.094 0.000 1.137 352 A CA -0.887 51.117 52.037 -0.056 0.000 0.807 352 A CB 1.328 20.278 19.000 -0.082 0.000 1.250 352 A HN 0.224 nan 8.150 nan 0.000 0.468 353 R N 1.542 121.997 120.500 -0.076 0.000 2.220 353 R HA 0.469 4.807 4.340 -0.004 0.000 0.340 353 R C -0.865 175.369 176.300 -0.110 0.000 1.076 353 R CA 0.739 56.794 56.100 -0.074 0.000 0.920 353 R CB -0.279 29.997 30.300 -0.040 0.000 1.062 353 R HN 0.906 nan 8.270 nan 0.000 0.469 354 T N 2.979 117.454 114.554 -0.131 0.000 2.770 354 T HA 0.098 4.446 4.350 -0.004 0.000 0.323 354 T C 0.149 174.788 174.700 -0.101 0.000 1.683 354 T CA -0.759 61.263 62.100 -0.131 0.000 1.024 354 T CB 0.783 69.499 68.868 -0.254 0.000 1.557 354 T HN 0.340 nan 8.240 nan 0.000 0.494 355 L N 1.895 123.092 121.223 -0.044 0.000 2.313 355 L HA 0.295 4.633 4.340 -0.004 0.000 0.214 355 L C 1.419 178.247 176.870 -0.071 0.000 1.119 355 L CA 1.255 56.073 54.840 -0.036 0.000 0.809 355 L CB -0.638 41.437 42.059 0.027 0.000 0.933 355 L HN 0.780 nan 8.230 nan 0.000 0.449 356 S N 1.529 117.222 115.700 -0.012 0.000 2.558 356 S HA 0.023 4.491 4.470 -0.004 0.000 0.293 356 S C -1.713 172.829 174.600 -0.097 0.000 1.292 356 S CA -0.638 57.497 58.200 -0.109 0.000 1.063 356 S CB 0.552 63.964 63.200 0.353 0.000 0.831 356 S HN 0.175 nan 8.310 nan 0.000 0.499 357 P HA 0.309 nan 4.420 nan 0.000 0.257 357 P C 0.073 176.960 177.300 -0.688 0.000 1.737 357 P CA 0.024 62.749 63.100 -0.625 0.000 1.130 357 P CB -0.417 31.237 31.700 -0.077 0.000 1.572 358 G N 1.164 109.701 108.800 -0.437 0.000 2.907 358 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.686 358 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.686 358 G C 0.534 175.417 174.900 -0.029 0.000 1.115 358 G CA -0.622 44.403 45.100 -0.124 0.000 0.760 358 G HN 0.107 nan 8.290 nan 0.000 0.620 359 Q N 0.937 120.729 119.800 -0.013 0.000 2.077 359 Q HA -0.233 4.105 4.340 -0.004 0.000 0.206 359 Q C 3.125 179.152 176.000 0.044 0.000 0.989 359 Q CA 2.513 58.327 55.803 0.018 0.000 0.853 359 Q CB -0.210 28.527 28.738 -0.001 0.000 0.907 359 Q HN 1.225 nan 8.270 nan 0.000 0.418 360 A N 1.360 124.194 122.820 0.024 0.000 1.883 360 A HA -0.197 4.121 4.320 -0.004 0.000 0.217 360 A C 2.091 179.637 177.584 -0.062 0.000 1.186 360 A CA 1.443 53.479 52.037 -0.002 0.000 0.624 360 A CB -0.835 18.183 19.000 0.029 0.000 0.822 360 A HN 0.408 nan 8.150 nan 0.000 0.444 361 L N -2.345 118.839 121.223 -0.066 0.000 2.093 361 L HA -0.129 4.209 4.340 -0.004 0.000 0.208 361 L C 2.458 179.191 176.870 -0.228 0.000 1.085 361 L CA 1.780 56.491 54.840 -0.215 0.000 0.755 361 L CB -0.349 41.582 42.059 -0.213 0.000 0.904 361 L HN 0.518 nan 8.230 nan 0.000 0.435 362 Y N 1.175 121.342 120.300 -0.222 0.000 2.207 362 Y HA -0.301 4.247 4.550 -0.004 0.000 0.287 362 Y C 2.239 177.973 175.900 -0.276 0.000 1.156 362 Y CA 2.111 60.084 58.100 -0.211 0.000 1.182 362 Y CB -0.273 38.122 38.460 -0.108 0.000 0.979 362 Y HN 0.345 nan 8.280 nan 0.000 0.521 363 N N -0.076 118.543 118.700 -0.135 0.000 2.149 363 N HA -0.177 4.561 4.740 -0.004 0.000 0.188 363 N C 1.505 176.809 175.510 -0.344 0.000 1.019 363 N CA 1.778 54.708 53.050 -0.199 0.000 0.857 363 N CB -0.331 38.099 38.487 -0.096 0.000 0.997 363 N HN 0.312 nan 8.380 nan 0.000 0.426 364 I N 0.725 121.055 120.570 -0.400 0.000 2.235 364 I HA -0.087 4.080 4.170 -0.004 0.000 0.241 364 I C 1.983 177.580 176.117 -0.867 0.000 1.085 364 I CA 0.549 61.568 61.300 -0.468 0.000 1.378 364 I CB -0.624 37.138 38.000 -0.397 0.000 1.076 364 I HN 0.166 nan 8.210 nan 0.000 0.415 365 I N -0.917 118.928 120.570 -1.207 0.000 2.756 365 I HA -0.137 4.030 4.170 -0.004 0.000 0.262 365 I C 2.062 177.462 176.117 -1.195 0.000 1.225 365 I CA 1.424 61.765 61.300 -1.599 0.000 1.472 365 I CB -0.654 36.619 38.000 -1.212 0.000 1.094 365 I HN 0.256 nan 8.210 nan 0.000 0.454 366 S N 0.395 115.274 115.700 -1.368 0.000 2.660 366 S HA -0.008 4.460 4.470 -0.004 0.000 0.223 366 S C 1.514 175.550 174.600 -0.940 0.000 0.963 366 S CA 0.552 57.507 58.200 -2.075 0.000 0.932 366 S CB -0.930 61.371 63.200 -1.497 0.000 0.775 366 S HN 0.722 nan 8.310 nan 0.000 0.531 367 T N -4.182 110.069 114.554 -0.505 0.000 3.040 367 T HA 0.314 4.662 4.350 -0.004 0.000 0.266 367 T C 0.041 174.833 174.700 0.154 0.000 1.005 367 T CA -0.685 61.350 62.100 -0.109 0.000 0.906 367 T CB -0.237 68.603 68.868 -0.047 0.000 1.082 367 T HN 0.311 nan 8.240 nan 0.000 0.531 368 W N 2.979 124.199 121.300 -0.134 0.000 2.129 368 W HA 0.526 5.185 4.660 -0.001 0.000 0.349 368 W C -2.577 173.988 176.519 0.078 0.000 1.279 368 W CA -2.600 54.738 57.345 -0.012 0.000 1.306 368 W CB -0.540 28.927 29.460 0.011 0.000 1.140 368 W HN -0.007 nan 8.180 nan 0.000 0.613 369 P HA 0.022 nan 4.420 nan 0.000 0.271 369 P C -0.415 177.063 177.300 0.296 0.000 1.216 369 P CA 0.841 64.084 63.100 0.238 0.000 0.771 369 P CB 0.167 31.929 31.700 0.103 0.000 0.864 370 H N -1.367 117.678 119.070 -0.043 0.000 3.080 370 H HA -0.216 4.339 4.556 -0.002 0.000 0.254 370 H C -0.007 175.321 175.328 -0.001 0.000 1.179 370 H CA -0.400 55.558 56.048 -0.151 0.000 1.144 370 H CB -1.814 27.651 29.762 -0.494 0.000 1.261 370 H HN 0.366 nan 8.280 nan 0.000 0.333 371 F N 3.516 123.502 119.950 0.059 0.000 2.519 371 F HA 0.196 4.720 4.527 -0.004 0.000 0.375 371 F C 0.927 176.690 175.800 -0.062 0.000 1.084 371 F CA -0.437 57.589 58.000 0.043 0.000 1.147 371 F CB 0.439 39.471 39.000 0.054 0.000 1.088 371 F HN -0.038 nan 8.300 nan 0.000 0.555 372 K N 6.358 126.448 120.400 -0.516 0.000 2.491 372 K HA 0.002 4.320 4.320 -0.004 0.000 0.279 372 K C -0.670 175.642 176.600 -0.479 0.000 1.026 372 K CA 0.625 56.658 56.287 -0.424 0.000 1.070 372 K CB -0.102 32.265 32.500 -0.222 0.000 0.887 372 K HN 0.820 nan 8.250 nan 0.000 0.481 373 H N 0.000 118.928 119.070 -0.236 0.000 2.539 373 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 373 H CA 0.000 55.971 56.048 -0.128 0.000 1.023 373 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 373 H HN 0.000 nan 8.280 nan 0.000 0.496