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 1exz_1_B DATA FIRST_RESID 202 DATA SEQUENCE GIcRNRVTNN VKDVTKLVAN LPKDYMITLK YVPGMDVLPS HcWISEMVVQ DATA SEQUENCE LSDSLTDLLD KFSNISEGLS NYSIIDKLVN IVDDLVEcVK ENSSKDLKKS DATA SEQUENCE FKSPEPRLFT PEEFFRIFNR SIDAFKDFVV ASETSDcVVS 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 202 G HA2 0.000 nan 3.960 nan 0.000 0.244 202 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 202 G C 0.000 174.899 174.900 -0.002 0.000 0.946 202 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 203 I N 2.024 122.597 120.570 0.004 0.000 2.291 203 I HA 0.200 4.371 4.170 0.001 0.000 0.290 203 I C 1.441 177.576 176.117 0.030 0.000 1.050 203 I CA -0.391 60.913 61.300 0.006 0.000 1.245 203 I CB 1.330 39.333 38.000 0.006 0.000 1.405 203 I HN 0.834 nan 8.210 nan 0.000 0.478 204 c N 5.703 124.318 118.600 0.025 0.000 3.603 204 c HA -0.193 4.378 4.570 0.001 0.000 0.279 204 c C 1.326 175.427 174.090 0.018 0.000 1.436 204 c CA 0.479 56.830 56.329 0.038 0.000 2.054 204 c CB -1.433 41.145 42.510 0.113 0.000 1.341 204 c HN 0.783 nan 8.230 nan 0.000 0.608 205 R N 1.476 121.979 120.500 0.005 0.000 2.694 205 R HA 0.208 4.549 4.340 0.001 0.000 0.334 205 R C 0.105 176.397 176.300 -0.013 0.000 1.143 205 R CA -0.004 56.093 56.100 -0.005 0.000 1.073 205 R CB -0.181 30.121 30.300 0.004 0.000 1.366 205 R HN 0.742 nan 8.270 nan 0.000 0.577 206 N N 2.076 120.765 118.700 -0.018 0.000 2.406 206 N HA 0.025 4.765 4.740 0.001 0.000 0.251 206 N C 0.501 175.996 175.510 -0.024 0.000 1.069 206 N CA -0.167 52.873 53.050 -0.017 0.000 0.947 206 N CB 1.026 39.504 38.487 -0.015 0.000 1.111 206 N HN 0.176 nan 8.380 nan 0.000 0.497 207 R N -1.113 119.376 120.500 -0.017 0.000 3.741 207 R HA -0.157 4.184 4.340 0.001 0.000 0.292 207 R C -1.196 175.086 176.300 -0.030 0.000 1.176 207 R CA 0.652 56.742 56.100 -0.017 0.000 0.794 207 R CB -2.602 27.690 30.300 -0.013 0.000 1.213 207 R HN 0.272 nan 8.270 nan 0.000 0.494 208 V N 1.149 121.040 119.914 -0.038 0.000 3.023 208 V HA 0.138 4.258 4.120 0.001 0.000 0.384 208 V C 0.441 176.509 176.094 -0.042 0.000 1.289 208 V CA 0.531 62.793 62.300 -0.064 0.000 1.383 208 V CB 0.958 32.732 31.823 -0.082 0.000 1.388 208 V HN 0.336 nan 8.190 nan 0.000 0.551 209 T N 1.483 116.026 114.554 -0.019 0.000 2.853 209 T HA 0.155 4.506 4.350 0.001 0.000 0.317 209 T C 1.210 175.918 174.700 0.013 0.000 1.059 209 T CA -0.146 61.953 62.100 -0.002 0.000 0.954 209 T CB 1.023 69.894 68.868 0.005 0.000 0.994 209 T HN 0.433 nan 8.240 nan 0.000 0.479 210 N N 3.964 122.674 118.700 0.017 0.000 2.025 210 N HA -0.172 4.568 4.740 0.001 0.000 0.194 210 N C 0.052 175.613 175.510 0.086 0.000 1.044 210 N CA 1.417 54.505 53.050 0.064 0.000 0.851 210 N CB -0.229 38.293 38.487 0.057 0.000 1.036 210 N HN 0.632 nan 8.380 nan 0.000 0.422 211 N N -0.814 117.925 118.700 0.065 0.000 2.469 211 N HA -0.111 4.630 4.740 0.001 0.000 0.283 211 N C 0.463 176.013 175.510 0.068 0.000 1.326 211 N CA 0.772 53.854 53.050 0.054 0.000 0.646 211 N CB -1.347 37.163 38.487 0.038 0.000 0.894 211 N HN 0.327 nan 8.380 nan 0.000 0.533 212 V N -0.731 119.227 119.914 0.073 0.000 3.383 212 V HA -0.173 3.947 4.120 0.001 0.000 0.272 212 V C 2.072 178.183 176.094 0.027 0.000 1.181 212 V CA 1.234 63.579 62.300 0.075 0.000 1.171 212 V CB -0.358 31.516 31.823 0.084 0.000 0.800 212 V HN 0.414 nan 8.190 nan 0.000 0.515 213 K N 0.807 121.217 120.400 0.017 0.000 2.063 213 K HA -0.179 4.142 4.320 0.001 0.000 0.208 213 K C 1.851 178.435 176.600 -0.027 0.000 1.048 213 K CA 1.988 58.273 56.287 -0.003 0.000 0.928 213 K CB -0.301 32.199 32.500 -0.000 0.000 0.713 213 K HN 0.529 nan 8.250 nan 0.000 0.442 214 D N 0.309 120.692 120.400 -0.030 0.000 2.162 214 D HA -0.084 4.557 4.640 0.001 0.000 0.203 214 D C 2.047 178.269 176.300 -0.130 0.000 0.967 214 D CA 0.801 54.761 54.000 -0.067 0.000 0.840 214 D CB -0.080 40.690 40.800 -0.051 0.000 0.972 214 D HN -0.049 nan 8.370 nan 0.000 0.482 215 V N 1.681 121.528 119.914 -0.112 0.000 2.295 215 V HA -0.254 3.867 4.120 0.001 0.000 0.246 215 V C 2.923 178.870 176.094 -0.244 0.000 1.049 215 V CA 2.306 64.473 62.300 -0.222 0.000 1.024 215 V CB -1.121 30.675 31.823 -0.045 0.000 0.648 215 V HN 0.366 nan 8.190 nan 0.000 0.447 216 T N -1.270 113.216 114.554 -0.114 0.000 2.746 216 T HA -0.262 4.088 4.350 0.001 0.000 0.267 216 T C 1.846 176.479 174.700 -0.112 0.000 1.039 216 T CA 1.670 63.718 62.100 -0.087 0.000 1.142 216 T CB -0.409 68.439 68.868 -0.033 0.000 0.866 216 T HN 0.465 nan 8.240 nan 0.000 0.444 217 K N 0.381 120.714 120.400 -0.112 0.000 2.103 217 K HA -0.003 4.318 4.320 0.001 0.000 0.207 217 K C 2.230 178.739 176.600 -0.152 0.000 1.048 217 K CA 1.378 57.601 56.287 -0.107 0.000 0.930 217 K CB -0.415 32.030 32.500 -0.092 0.000 0.716 217 K HN 0.264 nan 8.250 nan 0.000 0.444 218 L N 0.841 121.921 121.223 -0.239 0.000 2.027 218 L HA -0.128 4.213 4.340 0.001 0.000 0.206 218 L C 2.013 178.715 176.870 -0.280 0.000 1.074 218 L CA 1.395 56.046 54.840 -0.314 0.000 0.745 218 L CB -0.296 41.462 42.059 -0.503 0.000 0.898 218 L HN -0.123 nan 8.230 nan 0.000 0.433 219 V N 0.335 120.065 119.914 -0.308 0.000 2.392 219 V HA -0.305 3.816 4.120 0.001 0.000 0.249 219 V C 2.783 178.841 176.094 -0.059 0.000 1.059 219 V CA 1.645 63.855 62.300 -0.150 0.000 1.051 219 V CB -1.458 30.313 31.823 -0.087 0.000 0.658 219 V HN 0.608 nan 8.190 nan 0.000 0.455 220 A N -0.164 122.613 122.820 -0.071 0.000 2.067 220 A HA -0.178 4.142 4.320 0.001 0.000 0.219 220 A C 1.908 179.471 177.584 -0.036 0.000 1.158 220 A CA 1.942 53.956 52.037 -0.039 0.000 0.661 220 A CB -0.569 18.406 19.000 -0.041 0.000 0.801 220 A HN 0.570 nan 8.150 nan 0.000 0.452 221 N N -1.379 117.284 118.700 -0.062 0.000 2.230 221 N HA 0.207 4.947 4.740 0.001 0.000 0.202 221 N C -0.869 174.624 175.510 -0.029 0.000 1.119 221 N CA 0.020 53.039 53.050 -0.052 0.000 0.851 221 N CB 0.087 38.523 38.487 -0.085 0.000 0.990 221 N HN 0.201 nan 8.380 nan 0.000 0.497 222 L N 1.684 122.904 121.223 -0.005 0.000 2.341 222 L HA 0.557 4.898 4.340 0.001 0.000 0.278 222 L C -2.154 174.764 176.870 0.081 0.000 1.005 222 L CA -2.536 52.339 54.840 0.058 0.000 0.818 222 L CB 1.454 43.580 42.059 0.111 0.000 1.259 222 L HN 0.011 nan 8.230 nan 0.000 0.418 223 P HA 0.073 nan 4.420 nan 0.000 0.267 223 P C -0.157 177.225 177.300 0.136 0.000 1.205 223 P CA -0.147 63.006 63.100 0.089 0.000 0.765 223 P CB 0.505 32.247 31.700 0.069 0.000 0.828 224 K N 1.430 121.890 120.400 0.100 0.000 2.442 224 K HA -0.142 4.178 4.320 0.001 0.000 0.198 224 K C 1.377 178.041 176.600 0.106 0.000 1.044 224 K CA 0.865 57.213 56.287 0.101 0.000 0.948 224 K CB -0.118 32.424 32.500 0.070 0.000 0.762 224 K HN 0.459 nan 8.250 nan 0.000 0.472 225 D N 0.119 120.587 120.400 0.113 0.000 2.305 225 D HA -0.085 4.556 4.640 0.001 0.000 0.206 225 D C -0.236 176.161 176.300 0.161 0.000 0.974 225 D CA -0.028 54.036 54.000 0.107 0.000 0.871 225 D CB 0.205 41.057 40.800 0.087 0.000 0.947 225 D HN 0.172 nan 8.370 nan 0.000 0.516 226 Y N 1.035 121.360 120.300 0.041 0.000 2.544 226 Y HA 0.064 4.615 4.550 0.001 0.000 0.330 226 Y C -0.015 175.912 175.900 0.044 0.000 1.136 226 Y CA -0.598 57.526 58.100 0.041 0.000 1.417 226 Y CB 0.428 38.925 38.460 0.061 0.000 1.229 226 Y HN -0.192 nan 8.280 nan 0.000 0.532 227 M N 7.264 126.633 119.600 -0.384 0.000 2.129 227 M HA 0.391 4.872 4.480 0.001 0.000 0.348 227 M C -1.149 174.794 176.300 -0.596 0.000 1.116 227 M CA -0.294 54.793 55.300 -0.356 0.000 1.022 227 M CB 0.682 33.165 32.600 -0.195 0.000 1.599 227 M HN 0.406 nan 8.290 nan 0.000 0.449 228 I N 2.659 123.022 120.570 -0.345 0.000 2.377 228 I HA 0.343 4.514 4.170 0.001 0.000 0.293 228 I C 0.055 176.158 176.117 -0.023 0.000 0.987 228 I CA -0.605 60.507 61.300 -0.313 0.000 1.185 228 I CB 1.875 39.615 38.000 -0.433 0.000 1.341 228 I HN 0.524 nan 8.210 nan 0.000 0.455 229 T N 7.031 121.566 114.554 -0.031 0.000 2.856 229 T HA 0.544 4.895 4.350 0.001 0.000 0.292 229 T C -0.598 174.234 174.700 0.220 0.000 0.980 229 T CA -0.194 61.970 62.100 0.106 0.000 1.091 229 T CB 0.998 69.890 68.868 0.041 0.000 0.936 229 T HN 0.273 nan 8.240 nan 0.000 0.503 230 L N 2.961 124.389 121.223 0.341 0.000 2.543 230 L HA 0.410 4.751 4.340 0.001 0.000 0.265 230 L C -0.843 176.205 176.870 0.298 0.000 0.945 230 L CA -0.527 54.499 54.840 0.311 0.000 0.869 230 L CB 1.682 43.882 42.059 0.235 0.000 1.294 230 L HN 0.446 nan 8.230 nan 0.000 0.405 231 K N 4.961 125.477 120.400 0.193 0.000 2.167 231 K HA 0.123 4.444 4.320 0.001 0.000 0.275 231 K C -1.192 175.514 176.600 0.177 0.000 1.103 231 K CA -0.097 56.291 56.287 0.168 0.000 0.963 231 K CB -0.005 32.558 32.500 0.106 0.000 1.243 231 K HN 0.517 nan 8.250 nan 0.000 0.407 232 Y N 2.396 122.756 120.300 0.101 0.000 2.335 232 Y HA 0.063 4.614 4.550 0.001 0.000 0.331 232 Y C 0.011 175.921 175.900 0.015 0.000 1.094 232 Y CA -0.586 57.544 58.100 0.050 0.000 1.253 232 Y CB 0.762 39.342 38.460 0.201 0.000 1.203 232 Y HN 0.152 nan 8.280 nan 0.000 0.508 233 V N 10.522 130.156 119.914 -0.467 0.000 2.439 233 V HA 0.044 4.164 4.120 0.001 0.000 0.271 233 V C -1.386 174.443 176.094 -0.441 0.000 1.040 233 V CA -1.186 60.905 62.300 -0.347 0.000 1.002 233 V CB 0.667 32.319 31.823 -0.285 0.000 1.000 233 V HN 0.857 nan 8.190 nan 0.000 0.477 234 P HA -0.245 nan 4.420 nan 0.000 0.227 234 P C 1.043 178.353 177.300 0.016 0.000 1.106 234 P CA 2.186 65.307 63.100 0.035 0.000 0.998 234 P CB 0.166 31.874 31.700 0.014 0.000 0.769 235 G N -2.128 106.606 108.800 -0.109 0.000 4.432 235 G HA2 0.282 4.243 3.960 0.001 0.000 0.294 235 G HA3 0.282 4.243 3.960 0.001 0.000 0.294 235 G C 0.649 175.398 174.900 -0.251 0.000 1.141 235 G CA -0.045 44.991 45.100 -0.107 0.000 0.895 235 G HN 0.270 nan 8.290 nan 0.000 0.548 236 M N -0.374 118.890 119.600 -0.560 0.000 2.706 236 M HA 0.038 4.519 4.480 0.001 0.000 0.251 236 M C 1.267 177.122 176.300 -0.741 0.000 1.070 236 M CA 1.344 55.976 55.300 -1.114 0.000 1.073 236 M CB -0.356 31.033 32.600 -2.020 0.000 1.449 236 M HN 0.126 nan 8.290 nan 0.000 0.531 237 D N 1.342 121.540 120.400 -0.336 0.000 2.333 237 D HA -0.057 4.584 4.640 0.001 0.000 0.208 237 D C 1.666 177.925 176.300 -0.069 0.000 0.984 237 D CA 1.260 55.162 54.000 -0.163 0.000 0.873 237 D CB -0.113 40.650 40.800 -0.062 0.000 0.935 237 D HN 0.566 nan 8.370 nan 0.000 0.521 238 V N -3.042 116.839 119.914 -0.055 0.000 3.451 238 V HA 0.292 4.413 4.120 0.001 0.000 0.288 238 V C 0.155 176.260 176.094 0.018 0.000 1.502 238 V CA -0.510 61.786 62.300 -0.007 0.000 1.026 238 V CB 0.151 31.970 31.823 -0.008 0.000 0.840 238 V HN -0.134 nan 8.190 nan 0.000 0.437 239 L N 2.910 124.152 121.223 0.031 0.000 2.357 239 L HA 0.672 5.012 4.340 0.001 0.000 0.273 239 L C -2.131 174.821 176.870 0.136 0.000 1.080 239 L CA -2.259 52.621 54.840 0.066 0.000 0.803 239 L CB 0.874 42.969 42.059 0.060 0.000 1.174 239 L HN 0.068 nan 8.230 nan 0.000 0.443 240 P HA 0.029 nan 4.420 nan 0.000 0.267 240 P C 0.529 177.620 177.300 -0.349 0.000 1.200 240 P CA -0.049 62.995 63.100 -0.093 0.000 0.772 240 P CB 0.451 32.140 31.700 -0.020 0.000 0.855 241 S N 2.077 117.441 115.700 -0.559 0.000 2.402 241 S HA -0.264 4.207 4.470 0.001 0.000 0.233 241 S C 1.782 175.480 174.600 -1.503 0.000 1.030 241 S CA 1.441 58.859 58.200 -1.303 0.000 1.003 241 S CB -1.555 60.967 63.200 -1.130 0.000 0.813 241 S HN 0.715 nan 8.310 nan 0.000 0.477 242 H N -0.085 118.205 119.070 -1.300 0.000 2.543 242 H HA 0.059 4.616 4.556 0.001 0.000 0.286 242 H C 1.610 176.662 175.328 -0.461 0.000 1.037 242 H CA 1.191 56.685 56.048 -0.925 0.000 1.250 242 H CB -1.141 28.312 29.762 -0.514 0.000 1.373 242 H HN 0.527 nan 8.280 nan 0.000 0.580 243 c N 0.630 118.643 118.600 -0.979 0.000 2.514 243 c HA 0.030 4.601 4.570 0.001 0.000 0.271 243 c C 2.068 176.053 174.090 -0.175 0.000 1.399 243 c CA 0.337 56.353 56.329 -0.522 0.000 1.765 243 c CB -0.978 41.314 42.510 -0.364 0.000 1.893 243 c HN 0.934 nan 8.230 nan 0.000 0.531 244 W N -2.975 118.150 121.300 -0.292 0.000 2.576 244 W HA 0.369 5.030 4.660 0.001 0.000 0.236 244 W C 1.440 177.859 176.519 -0.168 0.000 0.989 244 W CA -0.083 57.130 57.345 -0.219 0.000 1.254 244 W CB -1.203 28.104 29.460 -0.254 0.000 0.857 244 W HN -0.097 nan 8.180 nan 0.000 0.662 245 I N 3.413 123.647 120.570 -0.560 0.000 2.236 245 I HA -0.330 3.841 4.170 0.001 0.000 0.249 245 I C 2.645 178.726 176.117 -0.059 0.000 1.102 245 I CA 2.562 63.606 61.300 -0.426 0.000 1.365 245 I CB -0.888 36.669 38.000 -0.737 0.000 1.051 245 I HN 0.139 nan 8.210 nan 0.000 0.420 246 S N -0.195 115.479 115.700 -0.043 0.000 2.357 246 S HA -0.195 4.276 4.470 0.001 0.000 0.221 246 S C 1.954 176.592 174.600 0.064 0.000 1.031 246 S CA 1.161 59.384 58.200 0.039 0.000 0.982 246 S CB -0.385 62.831 63.200 0.026 0.000 0.853 246 S HN 0.421 nan 8.310 nan 0.000 0.458 247 E N 1.124 121.357 120.200 0.055 0.000 2.077 247 E HA -0.082 4.269 4.350 0.001 0.000 0.193 247 E C 2.010 178.653 176.600 0.072 0.000 0.989 247 E CA 1.333 57.768 56.400 0.059 0.000 0.800 247 E CB -0.507 29.221 29.700 0.046 0.000 0.746 247 E HN 0.523 nan 8.360 nan 0.000 0.452 248 M N -0.583 119.082 119.600 0.108 0.000 2.132 248 M HA -0.055 4.425 4.480 0.001 0.000 0.263 248 M C 1.964 178.320 176.300 0.093 0.000 1.065 248 M CA 1.093 56.452 55.300 0.099 0.000 1.122 248 M CB -0.251 32.474 32.600 0.209 0.000 1.365 248 M HN 0.098 nan 8.290 nan 0.000 0.411 249 V N -0.856 119.134 119.914 0.127 0.000 2.490 249 V HA -0.231 3.889 4.120 0.001 0.000 0.250 249 V C 2.232 178.379 176.094 0.088 0.000 1.061 249 V CA 1.578 63.945 62.300 0.112 0.000 1.064 249 V CB -0.560 31.367 31.823 0.173 0.000 0.670 249 V HN 0.366 nan 8.190 nan 0.000 0.461 250 V N -0.834 119.130 119.914 0.084 0.000 2.453 250 V HA -0.175 3.946 4.120 0.001 0.000 0.247 250 V C 2.447 178.586 176.094 0.075 0.000 1.048 250 V CA 1.435 63.779 62.300 0.073 0.000 1.049 250 V CB -0.483 31.379 31.823 0.064 0.000 0.672 250 V HN 0.501 nan 8.190 nan 0.000 0.457 251 Q N -0.434 119.409 119.800 0.072 0.000 2.187 251 Q HA 0.040 4.381 4.340 0.001 0.000 0.199 251 Q C 2.261 178.323 176.000 0.103 0.000 0.957 251 Q CA 1.131 56.981 55.803 0.079 0.000 0.857 251 Q CB -0.243 28.533 28.738 0.063 0.000 0.929 251 Q HN 0.527 nan 8.270 nan 0.000 0.453 252 L N 0.141 121.417 121.223 0.088 0.000 2.017 252 L HA -0.183 4.158 4.340 0.001 0.000 0.208 252 L C 2.592 179.582 176.870 0.201 0.000 1.073 252 L CA 1.325 56.247 54.840 0.136 0.000 0.745 252 L CB -0.581 41.546 42.059 0.113 0.000 0.894 252 L HN 0.183 nan 8.230 nan 0.000 0.432 253 S N -0.259 115.530 115.700 0.148 0.000 2.359 253 S HA -0.271 4.200 4.470 0.001 0.000 0.224 253 S C 1.741 176.407 174.600 0.109 0.000 1.035 253 S CA 1.991 60.267 58.200 0.127 0.000 1.018 253 S CB -0.256 62.999 63.200 0.092 0.000 0.876 253 S HN 0.474 nan 8.310 nan 0.000 0.448 254 D N 0.282 120.743 120.400 0.101 0.000 2.117 254 D HA -0.036 4.605 4.640 0.001 0.000 0.197 254 D C 2.125 178.479 176.300 0.091 0.000 0.987 254 D CA 1.513 55.565 54.000 0.086 0.000 0.829 254 D CB -0.411 40.436 40.800 0.079 0.000 0.961 254 D HN 0.402 nan 8.370 nan 0.000 0.460 255 S N -0.531 115.248 115.700 0.131 0.000 2.368 255 S HA -0.056 4.415 4.470 0.001 0.000 0.224 255 S C 2.119 176.746 174.600 0.044 0.000 1.029 255 S CA 0.551 58.817 58.200 0.110 0.000 0.988 255 S CB -0.239 63.110 63.200 0.248 0.000 0.838 255 S HN 0.303 nan 8.310 nan 0.000 0.462 256 L N 1.026 122.307 121.223 0.097 0.000 2.093 256 L HA -0.106 4.235 4.340 0.001 0.000 0.208 256 L C 2.622 179.506 176.870 0.024 0.000 1.085 256 L CA 1.108 55.974 54.840 0.045 0.000 0.755 256 L CB -1.023 41.093 42.059 0.096 0.000 0.904 256 L HN 0.311 nan 8.230 nan 0.000 0.435 257 T N -1.062 113.516 114.554 0.040 0.000 2.788 257 T HA -0.173 4.177 4.350 0.001 0.000 0.268 257 T C 1.428 176.146 174.700 0.030 0.000 1.044 257 T CA 1.368 63.484 62.100 0.026 0.000 1.139 257 T CB -0.200 68.693 68.868 0.042 0.000 0.867 257 T HN 0.317 nan 8.240 nan 0.000 0.454 258 D N 1.054 121.478 120.400 0.039 0.000 2.178 258 D HA 0.032 4.673 4.640 0.001 0.000 0.202 258 D C 2.060 178.395 176.300 0.059 0.000 0.974 258 D CA 0.582 54.608 54.000 0.044 0.000 0.841 258 D CB -0.194 40.628 40.800 0.037 0.000 0.953 258 D HN 0.336 nan 8.370 nan 0.000 0.478 259 L N 0.249 121.514 121.223 0.070 0.000 2.275 259 L HA -0.138 4.203 4.340 0.001 0.000 0.215 259 L C 2.216 179.227 176.870 0.235 0.000 1.119 259 L CA 0.043 54.983 54.840 0.167 0.000 0.790 259 L CB -0.148 42.030 42.059 0.199 0.000 0.919 259 L HN 0.051 nan 8.230 nan 0.000 0.443 260 L N 0.165 121.443 121.223 0.092 0.000 2.043 260 L HA -0.286 4.055 4.340 0.001 0.000 0.212 260 L C 2.185 179.188 176.870 0.221 0.000 1.075 260 L CA 1.794 56.638 54.840 0.005 0.000 0.752 260 L CB -0.863 41.120 42.059 -0.127 0.000 0.891 260 L HN 0.243 nan 8.230 nan 0.000 0.432 261 D N -0.734 119.755 120.400 0.148 0.000 2.221 261 D HA -0.165 4.476 4.640 0.001 0.000 0.204 261 D C 1.717 178.049 176.300 0.053 0.000 0.982 261 D CA 0.761 54.831 54.000 0.117 0.000 0.857 261 D CB 0.200 41.039 40.800 0.065 0.000 0.934 261 D HN 0.151 nan 8.370 nan 0.000 0.475 262 K N -0.563 119.820 120.400 -0.027 0.000 2.487 262 K HA 0.083 4.403 4.320 0.001 0.000 0.192 262 K C 0.011 176.211 176.600 -0.666 0.000 1.027 262 K CA 0.067 56.141 56.287 -0.356 0.000 1.054 262 K CB 0.039 32.227 32.500 -0.520 0.000 0.824 262 K HN 0.182 nan 8.250 nan 0.000 0.510 263 F N -0.866 119.157 119.950 0.121 0.000 2.631 263 F HA 0.326 4.854 4.527 0.001 0.000 0.328 263 F C 0.474 176.385 175.800 0.185 0.000 1.067 263 F CA -1.250 56.839 58.000 0.148 0.000 0.969 263 F CB 1.419 40.526 39.000 0.179 0.000 1.332 263 F HN -0.373 nan 8.300 nan 0.000 0.490 264 S N 0.558 116.422 115.700 0.274 0.000 2.489 264 S HA 0.192 4.663 4.470 0.001 0.000 0.291 264 S C 0.331 174.869 174.600 -0.104 0.000 1.151 264 S CA -0.644 57.580 58.200 0.040 0.000 1.082 264 S CB 0.697 63.906 63.200 0.015 0.000 1.019 264 S HN 0.727 nan 8.310 nan 0.000 0.492 265 N N 4.057 122.495 118.700 -0.437 0.000 2.449 265 N HA 0.106 4.847 4.740 0.001 0.000 0.191 265 N C -0.457 174.917 175.510 -0.227 0.000 1.161 265 N CA 0.219 52.917 53.050 -0.586 0.000 0.863 265 N CB -0.012 37.945 38.487 -0.884 0.000 0.980 265 N HN 0.673 nan 8.380 nan 0.000 0.458 266 I N 0.835 121.326 120.570 -0.131 0.000 2.388 266 I HA 0.152 4.322 4.170 0.001 0.000 0.281 266 I C -0.490 175.606 176.117 -0.034 0.000 1.046 266 I CA -0.356 60.901 61.300 -0.071 0.000 1.187 266 I CB 1.185 39.150 38.000 -0.059 0.000 1.351 266 I HN -0.108 nan 8.210 nan 0.000 0.472 267 S N 5.363 121.049 115.700 -0.024 0.000 2.582 267 S HA 0.272 4.743 4.470 0.001 0.000 0.287 267 S C -0.897 173.699 174.600 -0.007 0.000 1.146 267 S CA -0.759 57.437 58.200 -0.007 0.000 0.941 267 S CB 1.066 64.271 63.200 0.008 0.000 1.115 267 S HN 0.570 nan 8.310 nan 0.000 0.458 268 E N 2.206 122.402 120.200 -0.007 0.000 2.373 268 E HA 0.526 4.877 4.350 0.001 0.000 0.263 268 E C 1.270 177.866 176.600 -0.007 0.000 1.073 268 E CA 0.148 56.544 56.400 -0.007 0.000 0.894 268 E CB 0.712 30.408 29.700 -0.007 0.000 1.008 268 E HN 1.052 nan 8.360 nan 0.000 0.420 269 G N 2.178 110.974 108.800 -0.007 0.000 2.591 269 G HA2 -0.352 3.609 3.960 0.001 0.000 0.298 269 G HA3 -0.352 3.609 3.960 0.001 0.000 0.298 269 G C -0.026 174.867 174.900 -0.013 0.000 1.195 269 G CA -0.111 44.984 45.100 -0.009 0.000 0.989 269 G HN 0.555 nan 8.290 nan 0.000 0.551 270 L N 1.634 122.847 121.223 -0.017 0.000 2.654 270 L HA 0.441 4.781 4.340 0.001 0.000 0.271 270 L C 0.506 177.360 176.870 -0.027 0.000 1.169 270 L CA 0.693 55.516 54.840 -0.027 0.000 0.947 270 L CB 0.138 42.179 42.059 -0.031 0.000 1.232 270 L HN 0.692 nan 8.230 nan 0.000 0.486 271 S N 3.921 119.601 115.700 -0.032 0.000 2.605 271 S HA 0.317 4.788 4.470 0.001 0.000 0.308 271 S C 0.726 175.280 174.600 -0.077 0.000 1.113 271 S CA -0.886 57.300 58.200 -0.024 0.000 1.049 271 S CB 1.216 64.426 63.200 0.016 0.000 1.001 271 S HN 0.725 nan 8.310 nan 0.000 0.480 272 N N 2.812 121.424 118.700 -0.147 0.000 2.188 272 N HA -0.073 4.668 4.740 0.001 0.000 0.184 272 N C 1.215 176.506 175.510 -0.365 0.000 1.018 272 N CA 1.204 54.034 53.050 -0.366 0.000 0.858 272 N CB -0.519 37.552 38.487 -0.692 0.000 0.989 272 N HN 0.802 nan 8.380 nan 0.000 0.426 273 Y N 1.206 121.343 120.300 -0.271 0.000 2.145 273 Y HA -0.216 4.334 4.550 0.001 0.000 0.286 273 Y C 2.781 178.626 175.900 -0.092 0.000 1.145 273 Y CA 1.849 59.876 58.100 -0.122 0.000 1.148 273 Y CB -0.389 38.080 38.460 0.015 0.000 0.981 273 Y HN 0.029 nan 8.280 nan 0.000 0.507 274 S N 0.013 115.798 115.700 0.141 0.000 2.368 274 S HA -0.206 4.265 4.470 0.001 0.000 0.225 274 S C 1.972 176.556 174.600 -0.026 0.000 1.030 274 S CA 1.833 60.082 58.200 0.082 0.000 0.999 274 S CB -0.652 62.581 63.200 0.056 0.000 0.844 274 S HN 0.524 nan 8.310 nan 0.000 0.459 275 I N 1.041 121.558 120.570 -0.088 0.000 2.252 275 I HA -0.137 4.034 4.170 0.001 0.000 0.245 275 I C 2.171 178.208 176.117 -0.133 0.000 1.102 275 I CA 1.183 62.413 61.300 -0.116 0.000 1.385 275 I CB -0.343 37.558 38.000 -0.164 0.000 1.064 275 I HN 0.335 nan 8.210 nan 0.000 0.414 276 I N 0.704 121.158 120.570 -0.194 0.000 2.286 276 I HA -0.312 3.859 4.170 0.001 0.000 0.248 276 I C 2.232 178.266 176.117 -0.138 0.000 1.115 276 I CA 1.621 62.815 61.300 -0.177 0.000 1.392 276 I CB -0.478 37.370 38.000 -0.253 0.000 1.065 276 I HN 0.285 nan 8.210 nan 0.000 0.418 277 D N 1.269 121.566 120.400 -0.172 0.000 2.092 277 D HA -0.228 4.413 4.640 0.001 0.000 0.193 277 D C 2.133 178.418 176.300 -0.025 0.000 0.994 277 D CA 1.728 55.665 54.000 -0.104 0.000 0.828 277 D CB 0.074 40.848 40.800 -0.043 0.000 0.963 277 D HN 0.141 nan 8.370 nan 0.000 0.450 278 K N -0.352 120.040 120.400 -0.013 0.000 2.057 278 K HA -0.065 4.255 4.320 0.001 0.000 0.207 278 K C 2.280 178.907 176.600 0.045 0.000 1.049 278 K CA 0.905 57.202 56.287 0.016 0.000 0.931 278 K CB -0.151 32.355 32.500 0.011 0.000 0.714 278 K HN 0.243 nan 8.250 nan 0.000 0.440 279 L N 0.526 121.774 121.223 0.041 0.000 2.083 279 L HA -0.179 4.161 4.340 0.001 0.000 0.209 279 L C 2.253 179.220 176.870 0.161 0.000 1.083 279 L CA 0.863 55.775 54.840 0.121 0.000 0.752 279 L CB -0.520 41.544 42.059 0.009 0.000 0.899 279 L HN 0.018 nan 8.230 nan 0.000 0.433 280 V N 0.108 120.071 119.914 0.081 0.000 2.407 280 V HA -0.241 3.879 4.120 0.001 0.000 0.248 280 V C 2.192 178.329 176.094 0.073 0.000 1.055 280 V CA 1.627 63.975 62.300 0.081 0.000 1.049 280 V CB -0.633 31.206 31.823 0.028 0.000 0.662 280 V HN 0.500 nan 8.190 nan 0.000 0.455 281 N N 0.616 119.349 118.700 0.055 0.000 2.216 281 N HA -0.068 4.672 4.740 0.001 0.000 0.183 281 N C 1.867 177.396 175.510 0.031 0.000 1.017 281 N CA 1.851 54.924 53.050 0.038 0.000 0.861 281 N CB -0.286 38.218 38.487 0.029 0.000 0.986 281 N HN 0.665 nan 8.380 nan 0.000 0.428 282 I N -1.342 119.260 120.570 0.052 0.000 2.252 282 I HA -0.126 4.045 4.170 0.001 0.000 0.245 282 I C 1.786 177.887 176.117 -0.026 0.000 1.102 282 I CA 1.086 62.396 61.300 0.017 0.000 1.385 282 I CB -0.748 37.286 38.000 0.056 0.000 1.064 282 I HN -0.195 nan 8.210 nan 0.000 0.414 283 V N 1.702 121.644 119.914 0.047 0.000 2.667 283 V HA -0.185 3.935 4.120 0.001 0.000 0.252 283 V C 1.890 177.979 176.094 -0.009 0.000 1.065 283 V CA 1.924 64.231 62.300 0.012 0.000 1.083 283 V CB -0.962 30.958 31.823 0.162 0.000 0.692 283 V HN 0.375 nan 8.190 nan 0.000 0.468 284 D N -0.278 120.131 120.400 0.014 0.000 2.277 284 D HA -0.083 4.558 4.640 0.001 0.000 0.208 284 D C 1.897 178.187 176.300 -0.017 0.000 0.962 284 D CA 0.689 54.695 54.000 0.010 0.000 0.865 284 D CB -0.145 40.670 40.800 0.025 0.000 0.939 284 D HN 0.361 nan 8.370 nan 0.000 0.510 285 D N -0.011 120.364 120.400 -0.042 0.000 2.183 285 D HA -0.040 4.600 4.640 0.001 0.000 0.203 285 D C 2.234 178.473 176.300 -0.102 0.000 0.969 285 D CA 0.355 54.320 54.000 -0.059 0.000 0.842 285 D CB 0.187 40.947 40.800 -0.066 0.000 0.957 285 D HN 0.254 nan 8.370 nan 0.000 0.484 286 L N 0.523 121.635 121.223 -0.185 0.000 2.056 286 L HA -0.115 4.226 4.340 0.001 0.000 0.207 286 L C 2.437 179.271 176.870 -0.060 0.000 1.078 286 L CA 0.519 55.168 54.840 -0.317 0.000 0.749 286 L CB -0.423 41.266 42.059 -0.616 0.000 0.901 286 L HN -0.110 nan 8.230 nan 0.000 0.433 287 V N -0.008 119.898 119.914 -0.014 0.000 2.982 287 V HA -0.231 3.890 4.120 0.001 0.000 0.265 287 V C 2.191 178.312 176.094 0.045 0.000 1.122 287 V CA 1.457 63.785 62.300 0.046 0.000 1.143 287 V CB -0.705 31.141 31.823 0.039 0.000 0.726 287 V HN 0.485 nan 8.190 nan 0.000 0.507 288 E N -1.014 119.200 120.200 0.024 0.000 2.075 288 E HA -0.106 4.245 4.350 0.001 0.000 0.190 288 E C 2.104 178.729 176.600 0.041 0.000 0.969 288 E CA 1.240 57.655 56.400 0.024 0.000 0.815 288 E CB -0.165 29.538 29.700 0.006 0.000 0.776 288 E HN 0.565 nan 8.360 nan 0.000 0.457 289 c N 1.120 119.758 118.600 0.063 0.000 2.430 289 c HA -0.029 4.542 4.570 0.001 0.000 0.288 289 c C 2.451 176.602 174.090 0.101 0.000 1.448 289 c CA 0.273 56.660 56.329 0.096 0.000 1.784 289 c CB -0.807 41.814 42.510 0.185 0.000 1.776 289 c HN 0.210 nan 8.230 nan 0.000 0.547 290 V N -0.099 119.882 119.914 0.112 0.000 2.992 290 V HA -0.061 4.059 4.120 0.001 0.000 0.250 290 V C 2.333 178.452 176.094 0.041 0.000 1.090 290 V CA 1.185 63.535 62.300 0.082 0.000 1.101 290 V CB -0.384 31.507 31.823 0.113 0.000 0.743 290 V HN 0.502 nan 8.190 nan 0.000 0.468 291 K N 0.928 121.350 120.400 0.038 0.000 1.975 291 K HA -0.208 4.112 4.320 0.001 0.000 0.224 291 K C 2.425 179.032 176.600 0.012 0.000 1.038 291 K CA 2.029 58.331 56.287 0.023 0.000 1.009 291 K CB -0.544 31.969 32.500 0.021 0.000 0.750 291 K HN 0.445 nan 8.250 nan 0.000 0.445 292 E N 0.730 120.934 120.200 0.007 0.000 2.233 292 E HA -0.230 4.121 4.350 0.001 0.000 0.199 292 E C 0.823 177.417 176.600 -0.011 0.000 1.004 292 E CA 1.589 57.988 56.400 -0.002 0.000 0.819 292 E CB -2.017 27.680 29.700 -0.004 0.000 0.738 292 E HN 0.637 nan 8.360 nan 0.000 0.478 293 N N -0.128 118.564 118.700 -0.013 0.000 2.047 293 N HA 0.269 5.009 4.740 0.001 0.000 0.292 293 N C 1.054 176.545 175.510 -0.031 0.000 1.356 293 N CA 0.782 53.812 53.050 -0.032 0.000 0.836 293 N CB -0.798 37.668 38.487 -0.034 0.000 1.113 293 N HN 1.030 nan 8.380 nan 0.000 0.495 294 S N -0.527 115.148 115.700 -0.041 0.000 2.540 294 S HA 0.593 5.063 4.470 0.001 0.000 0.218 294 S C 1.354 175.928 174.600 -0.044 0.000 0.977 294 S CA 0.673 58.852 58.200 -0.035 0.000 0.918 294 S CB -0.364 62.816 63.200 -0.032 0.000 0.806 294 S HN 1.396 nan 8.310 nan 0.000 0.496 295 S N 1.097 116.759 115.700 -0.063 0.000 2.528 295 S HA 0.597 5.067 4.470 0.001 0.000 0.277 295 S C 0.186 174.762 174.600 -0.040 0.000 1.297 295 S CA 0.043 58.199 58.200 -0.075 0.000 1.052 295 S CB -0.050 63.068 63.200 -0.138 0.000 0.917 295 S HN 0.799 nan 8.310 nan 0.000 0.492 296 K N 0.705 121.086 120.400 -0.031 0.000 2.293 296 K HA 0.677 4.997 4.320 0.001 0.000 0.267 296 K C 0.214 176.812 176.600 -0.003 0.000 1.010 296 K CA 0.068 56.350 56.287 -0.008 0.000 0.875 296 K CB 0.059 32.552 32.500 -0.012 0.000 1.106 296 K HN 1.016 nan 8.250 nan 0.000 0.450 297 D N -0.076 120.352 120.400 0.047 0.000 2.135 297 D HA 0.485 5.125 4.640 0.001 0.000 0.318 297 D C 0.946 177.394 176.300 0.246 0.000 1.109 297 D CA 1.544 55.589 54.000 0.074 0.000 0.952 297 D CB -0.066 40.803 40.800 0.115 0.000 1.816 297 D HN 1.694 nan 8.370 nan 0.000 0.528 298 L N -1.499 119.828 121.223 0.173 0.000 4.084 298 L HA 0.683 5.023 4.340 0.001 0.000 0.540 298 L C 1.136 178.032 176.870 0.043 0.000 0.737 298 L CA 1.170 56.070 54.840 0.100 0.000 2.061 298 L CB -1.543 40.562 42.059 0.077 0.000 1.567 298 L HN 0.955 nan 8.230 nan 0.000 0.450 299 K N 0.501 120.935 120.400 0.057 0.000 2.307 299 K HA 0.659 4.980 4.320 0.001 0.000 0.219 299 K C 0.975 177.590 176.600 0.025 0.000 1.220 299 K CA 1.644 57.952 56.287 0.035 0.000 1.208 299 K CB -0.969 31.556 32.500 0.041 0.000 1.270 299 K HN 2.110 nan 8.250 nan 0.000 0.225 300 K N -1.157 119.254 120.400 0.019 0.000 3.060 300 K HA 0.667 4.988 4.320 0.001 0.000 0.250 300 K C 1.475 178.086 176.600 0.018 0.000 2.263 300 K CA 1.395 57.694 56.287 0.020 0.000 1.402 300 K CB -0.723 31.788 32.500 0.019 0.000 2.541 300 K HN 2.006 nan 8.250 nan 0.000 0.469 301 S N -1.048 114.659 115.700 0.013 0.000 3.696 301 S HA 0.347 4.818 4.470 0.001 0.000 0.302 301 S C 1.818 176.426 174.600 0.015 0.000 1.182 301 S CA 1.311 59.518 58.200 0.012 0.000 0.857 301 S CB -2.926 60.283 63.200 0.017 0.000 0.960 301 S HN 2.443 nan 8.310 nan 0.000 0.559 302 F N -1.680 118.279 119.950 0.015 0.000 2.234 302 F HA 0.052 4.580 4.527 0.001 0.000 0.468 302 F C 2.300 178.111 175.800 0.018 0.000 1.173 302 F CA 4.090 62.099 58.000 0.015 0.000 1.733 302 F CB -1.977 37.031 39.000 0.013 0.000 1.012 302 F HN 2.291 nan 8.300 nan 0.000 0.223 303 K N -0.158 120.253 120.400 0.018 0.000 2.367 303 K HA 0.822 5.142 4.320 0.001 0.000 0.260 303 K C 0.670 177.285 176.600 0.025 0.000 0.980 303 K CA 0.999 57.299 56.287 0.021 0.000 1.412 303 K CB -0.471 32.041 32.500 0.020 0.000 2.934 303 K HN 2.586 nan 8.250 nan 0.000 0.985 304 S N 1.145 116.862 115.700 0.028 0.000 2.482 304 S HA 0.692 5.162 4.470 0.001 0.000 0.303 304 S C -2.668 171.954 174.600 0.037 0.000 1.091 304 S CA -1.273 56.948 58.200 0.034 0.000 1.057 304 S CB 1.356 64.580 63.200 0.039 0.000 1.031 304 S HN 0.446 nan 8.310 nan 0.000 0.485 305 P HA 0.191 nan 4.420 nan 0.000 0.274 305 P C -0.344 176.994 177.300 0.064 0.000 1.264 305 P CA -0.559 62.571 63.100 0.049 0.000 0.795 305 P CB 0.341 32.070 31.700 0.048 0.000 1.064 306 E N 0.702 120.946 120.200 0.074 0.000 2.354 306 E HA 0.167 4.518 4.350 0.001 0.000 0.269 306 E C -2.217 174.444 176.600 0.101 0.000 1.036 306 E CA -1.935 54.507 56.400 0.071 0.000 0.876 306 E CB 0.102 29.836 29.700 0.058 0.000 1.009 306 E HN 0.196 nan 8.360 nan 0.000 0.416 307 P HA 0.188 nan 4.420 nan 0.000 0.276 307 P C -1.155 176.195 177.300 0.083 0.000 1.230 307 P CA 0.059 63.221 63.100 0.103 0.000 0.776 307 P CB 0.757 32.497 31.700 0.068 0.000 0.888 308 R N 1.874 122.459 120.500 0.141 0.000 2.795 308 R HA 0.572 4.912 4.340 0.001 0.000 0.275 308 R C -0.663 175.574 176.300 -0.106 0.000 0.981 308 R CA -1.066 55.006 56.100 -0.046 0.000 0.917 308 R CB 1.711 31.911 30.300 -0.167 0.000 1.202 308 R HN 0.382 nan 8.270 nan 0.000 0.469 309 L N 2.146 123.146 121.223 -0.372 0.000 2.357 309 L HA 0.559 4.899 4.340 0.001 0.000 0.273 309 L C -0.966 175.531 176.870 -0.622 0.000 1.080 309 L CA -0.289 54.380 54.840 -0.285 0.000 0.803 309 L CB 0.590 42.522 42.059 -0.212 0.000 1.174 309 L HN 0.433 nan 8.230 nan 0.000 0.443 310 F N -0.877 119.042 119.950 -0.051 0.000 2.619 310 F HA 0.344 4.872 4.527 0.001 0.000 0.308 310 F C 0.506 176.297 175.800 -0.014 0.000 1.097 310 F CA -0.872 57.119 58.000 -0.015 0.000 0.953 310 F CB 1.990 41.031 39.000 0.068 0.000 1.287 310 F HN 0.427 nan 8.300 nan 0.000 0.446 311 T N -1.122 113.546 114.554 0.190 0.000 2.788 311 T HA 0.299 4.650 4.350 0.001 0.000 0.287 311 T C -2.174 172.666 174.700 0.233 0.000 1.007 311 T CA -1.560 60.630 62.100 0.149 0.000 1.005 311 T CB 1.394 70.335 68.868 0.123 0.000 1.012 311 T HN 0.281 nan 8.240 nan 0.000 0.530 312 P HA -0.123 nan 4.420 nan 0.000 0.215 312 P C 1.447 179.022 177.300 0.458 0.000 1.153 312 P CA 1.493 64.827 63.100 0.391 0.000 0.853 312 P CB -0.041 31.857 31.700 0.330 0.000 0.788 313 E N 0.430 120.805 120.200 0.291 0.000 2.077 313 E HA -0.213 4.137 4.350 0.001 0.000 0.193 313 E C 1.739 178.487 176.600 0.247 0.000 0.989 313 E CA 1.518 58.069 56.400 0.252 0.000 0.800 313 E CB -1.501 28.293 29.700 0.156 0.000 0.746 313 E HN 0.328 nan 8.360 nan 0.000 0.452 314 E N -0.149 120.187 120.200 0.227 0.000 2.077 314 E HA -0.148 4.203 4.350 0.001 0.000 0.193 314 E C 1.833 178.511 176.600 0.130 0.000 0.989 314 E CA 1.132 57.653 56.400 0.201 0.000 0.800 314 E CB -0.353 29.517 29.700 0.284 0.000 0.746 314 E HN 0.314 nan 8.360 nan 0.000 0.452 315 F N 0.526 120.464 119.950 -0.021 0.000 2.102 315 F HA -0.179 4.349 4.527 0.001 0.000 0.298 315 F C 1.693 177.286 175.800 -0.345 0.000 1.105 315 F CA 1.409 59.221 58.000 -0.312 0.000 1.239 315 F CB -0.097 38.651 39.000 -0.420 0.000 0.991 315 F HN -0.097 nan 8.300 nan 0.000 0.474 316 F N 0.106 120.189 119.950 0.221 0.000 2.748 316 F HA 0.062 4.590 4.527 0.001 0.000 0.299 316 F C 2.212 178.100 175.800 0.146 0.000 1.154 316 F CA 0.499 58.597 58.000 0.163 0.000 1.446 316 F CB -0.426 38.652 39.000 0.130 0.000 1.112 316 F HN -0.160 nan 8.300 nan 0.000 0.584 317 R N -0.275 120.330 120.500 0.176 0.000 2.062 317 R HA -0.043 4.298 4.340 0.001 0.000 0.226 317 R C 1.954 178.275 176.300 0.034 0.000 1.125 317 R CA 1.013 57.184 56.100 0.119 0.000 0.966 317 R CB -0.404 29.948 30.300 0.087 0.000 0.861 317 R HN 0.152 nan 8.270 nan 0.000 0.433 318 I N 0.332 120.847 120.570 -0.091 0.000 2.454 318 I HA -0.239 3.932 4.170 0.001 0.000 0.254 318 I C 1.893 177.919 176.117 -0.153 0.000 1.156 318 I CA 1.170 62.360 61.300 -0.183 0.000 1.433 318 I CB -0.361 37.419 38.000 -0.366 0.000 1.082 318 I HN 0.068 nan 8.210 nan 0.000 0.432 319 F N 1.565 121.325 119.950 -0.316 0.000 2.074 319 F HA -0.192 4.336 4.527 0.001 0.000 0.293 319 F C 2.417 178.201 175.800 -0.026 0.000 1.116 319 F CA 1.643 59.510 58.000 -0.221 0.000 1.212 319 F CB -0.457 38.417 39.000 -0.210 0.000 0.998 319 F HN 0.065 nan 8.300 nan 0.000 0.471 320 N N 0.883 119.663 118.700 0.133 0.000 2.104 320 N HA -0.184 4.557 4.740 0.001 0.000 0.190 320 N C 1.915 177.413 175.510 -0.020 0.000 1.024 320 N CA 1.672 54.739 53.050 0.029 0.000 0.853 320 N CB -0.520 38.068 38.487 0.169 0.000 1.008 320 N HN 0.380 nan 8.380 nan 0.000 0.424 321 R N 0.724 121.240 120.500 0.028 0.000 2.080 321 R HA -0.016 4.325 4.340 0.001 0.000 0.236 321 R C 2.485 178.867 176.300 0.138 0.000 1.137 321 R CA 1.581 57.725 56.100 0.073 0.000 0.943 321 R CB -0.397 29.935 30.300 0.054 0.000 0.846 321 R HN 0.135 nan 8.270 nan 0.000 0.431 322 S N 0.843 116.615 115.700 0.120 0.000 2.370 322 S HA -0.141 4.330 4.470 0.001 0.000 0.226 322 S C 2.004 176.685 174.600 0.135 0.000 1.033 322 S CA 1.254 59.595 58.200 0.236 0.000 1.011 322 S CB -0.252 63.035 63.200 0.146 0.000 0.852 322 S HN 0.212 nan 8.310 nan 0.000 0.457 323 I N 1.553 122.067 120.570 -0.094 0.000 2.142 323 I HA -0.213 3.957 4.170 0.001 0.000 0.240 323 I C 1.879 178.031 176.117 0.058 0.000 1.078 323 I CA 1.465 62.686 61.300 -0.133 0.000 1.343 323 I CB -0.558 37.230 38.000 -0.353 0.000 1.046 323 I HN 0.179 nan 8.210 nan 0.000 0.405 324 D N 1.137 121.561 120.400 0.041 0.000 2.265 324 D HA -0.157 4.484 4.640 0.001 0.000 0.208 324 D C 2.024 178.400 176.300 0.125 0.000 0.977 324 D CA 1.134 55.181 54.000 0.079 0.000 0.871 324 D CB -0.118 40.721 40.800 0.064 0.000 0.925 324 D HN 0.358 nan 8.370 nan 0.000 0.485 325 A N -0.389 122.524 122.820 0.156 0.000 2.172 325 A HA -0.086 4.235 4.320 0.001 0.000 0.216 325 A C 1.169 178.789 177.584 0.059 0.000 1.154 325 A CA 0.487 52.566 52.037 0.070 0.000 0.701 325 A CB -0.615 18.349 19.000 -0.060 0.000 0.789 325 A HN 0.179 nan 8.150 nan 0.000 0.465 326 F N -0.534 119.416 119.950 -0.001 0.000 2.731 326 F HA 0.202 4.729 4.527 0.001 0.000 0.304 326 F C 1.862 177.666 175.800 0.007 0.000 1.133 326 F CA 0.803 58.809 58.000 0.010 0.000 1.380 326 F CB 0.161 39.145 39.000 -0.027 0.000 1.079 326 F HN 0.288 nan 8.300 nan 0.000 0.550 327 K N -0.488 119.993 120.400 0.136 0.000 2.424 327 K HA 0.061 4.382 4.320 0.001 0.000 0.200 327 K C 0.296 176.934 176.600 0.064 0.000 1.279 327 K CA 0.260 56.597 56.287 0.083 0.000 0.918 327 K CB 0.372 32.917 32.500 0.073 0.000 1.287 327 K HN -0.083 nan 8.250 nan 0.000 0.502 328 D N 1.196 121.637 120.400 0.069 0.000 3.060 328 D HA 0.033 4.674 4.640 0.001 0.000 0.245 328 D C -0.988 175.368 176.300 0.093 0.000 1.274 328 D CA 0.225 54.261 54.000 0.060 0.000 0.864 328 D CB -0.128 40.697 40.800 0.043 0.000 1.073 328 D HN 0.210 nan 8.370 nan 0.000 0.473 329 F N 1.269 121.149 119.950 -0.117 0.000 2.708 329 F HA 0.082 4.610 4.527 0.001 0.000 0.344 329 F C 0.300 176.017 175.800 -0.138 0.000 1.447 329 F CA -0.619 57.280 58.000 -0.167 0.000 1.140 329 F CB 0.650 39.472 39.000 -0.297 0.000 1.657 329 F HN -0.167 nan 8.300 nan 0.000 0.598 330 V N 1.212 121.211 119.914 0.142 0.000 3.121 330 V HA 0.396 4.516 4.120 0.001 0.000 0.344 330 V C -0.173 175.932 176.094 0.018 0.000 1.390 330 V CA 0.154 62.448 62.300 -0.009 0.000 1.177 330 V CB -0.502 31.313 31.823 -0.014 0.000 1.163 330 V HN 0.245 nan 8.190 nan 0.000 0.484 331 V N -4.072 115.923 119.914 0.135 0.000 3.188 331 V HA 1.046 5.167 4.120 0.001 0.000 0.305 331 V C 0.105 176.266 176.094 0.111 0.000 1.232 331 V CA 0.182 62.525 62.300 0.072 0.000 1.043 331 V CB 1.157 33.000 31.823 0.034 0.000 1.068 331 V HN 0.498 nan 8.190 nan 0.000 0.439 332 A N 0.226 123.014 122.820 -0.053 0.000 1.472 332 A HA 0.283 4.604 4.320 0.001 0.000 0.214 332 A C 1.543 178.956 177.584 -0.285 0.000 1.836 332 A CA 0.930 52.808 52.037 -0.265 0.000 1.436 332 A CB -0.503 18.389 19.000 -0.181 0.000 1.362 332 A HN 0.975 nan 8.150 nan 0.000 0.359 333 S N 0.895 116.505 115.700 -0.149 0.000 2.522 333 S HA 0.024 4.495 4.470 0.001 0.000 0.227 333 S C 0.806 175.363 174.600 -0.071 0.000 0.986 333 S CA 0.918 59.056 58.200 -0.103 0.000 0.929 333 S CB -0.095 63.064 63.200 -0.069 0.000 0.769 333 S HN 0.618 nan 8.310 nan 0.000 0.529 334 E N 1.639 121.800 120.200 -0.065 0.000 2.437 334 E HA 0.104 4.454 4.350 0.001 0.000 0.195 334 E C 0.410 176.996 176.600 -0.023 0.000 1.029 334 E CA -0.105 56.274 56.400 -0.034 0.000 0.948 334 E CB 0.444 30.130 29.700 -0.023 0.000 1.082 334 E HN 0.501 nan 8.360 nan 0.000 0.456 335 T N -2.685 111.849 114.554 -0.032 0.000 2.773 335 T HA 0.470 4.821 4.350 0.001 0.000 0.278 335 T C 0.458 175.185 174.700 0.044 0.000 1.011 335 T CA -0.825 61.284 62.100 0.015 0.000 1.014 335 T CB 1.543 70.443 68.868 0.052 0.000 1.293 335 T HN 0.013 nan 8.240 nan 0.000 0.554 336 S N 0.247 115.991 115.700 0.074 0.000 2.661 336 S HA 0.445 4.916 4.470 0.001 0.000 0.265 336 S C 0.052 174.711 174.600 0.099 0.000 1.225 336 S CA -0.477 57.761 58.200 0.064 0.000 0.986 336 S CB -0.051 63.173 63.200 0.041 0.000 1.008 336 S HN 0.984 nan 8.310 nan 0.000 0.565 337 D N -0.619 119.817 120.400 0.060 0.000 2.314 337 D HA 0.074 4.715 4.640 0.001 0.000 0.252 337 D C 0.094 176.410 176.300 0.026 0.000 1.295 337 D CA -0.678 53.356 54.000 0.056 0.000 0.995 337 D CB -0.552 40.267 40.800 0.031 0.000 1.125 337 D HN 0.496 nan 8.370 nan 0.000 0.537 338 c N -0.322 118.280 118.600 0.004 0.000 2.863 338 c HA 0.472 5.043 4.570 0.001 0.000 0.284 338 c C -0.052 174.026 174.090 -0.019 0.000 1.426 338 c CA -0.496 55.810 56.329 -0.038 0.000 1.782 338 c CB -1.191 41.282 42.510 -0.063 0.000 2.554 338 c HN 0.265 nan 8.230 nan 0.000 0.566 339 V N 0.336 120.247 119.914 -0.006 0.000 3.046 339 V HA 0.620 4.741 4.120 0.001 0.000 0.316 339 V C -0.501 175.592 176.094 -0.002 0.000 1.104 339 V CA -0.475 61.823 62.300 -0.003 0.000 1.006 339 V CB 2.208 34.032 31.823 0.002 0.000 1.058 339 V HN -0.012 nan 8.190 nan 0.000 0.440 340 V N 2.624 122.537 119.914 -0.002 0.000 2.380 340 V HA 0.926 5.046 4.120 0.001 0.000 0.286 340 V C 0.194 176.288 176.094 0.001 0.000 1.015 340 V CA 0.750 63.050 62.300 -0.001 0.000 0.834 340 V CB 0.226 32.047 31.823 -0.003 0.000 1.009 340 V HN 1.344 nan 8.190 nan 0.000 0.428 341 S N 0.000 115.701 115.700 0.002 0.000 2.498 341 S HA 0.000 4.471 4.470 0.001 0.000 0.327 341 S CA 0.000 58.201 58.200 0.002 0.000 1.107 341 S CB 0.000 63.201 63.200 0.002 0.000 0.593 341 S HN 0.000 nan 8.310 nan 0.000 0.517