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 3ks8_1_A DATA FIRST_RESID 208 DATA SEQUENCE ISAKDLKEIM YDHLPGFGTA FHQLVQVICK IGKDNNLLDT IHAEFQASLA DATA SEQUENCE DGDSPQCALI QITKRVPIFQ DVPPPIIHIR SRGDIPRACQ KSLRPAPPSP DATA SEQUENCE KIDRGWVCLF KMQDGKTLGL KI 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 208 I HA 0.000 nan 4.170 nan 0.000 0.288 208 I C 0.000 176.080 176.117 -0.061 0.000 1.063 208 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 208 I CB 0.000 37.906 38.000 -0.157 0.000 1.214 209 S N 4.918 120.577 115.700 -0.068 0.000 2.638 209 S HA 0.872 5.336 4.470 -0.011 0.000 0.298 209 S C 1.036 175.604 174.600 -0.053 0.000 1.111 209 S CA 0.057 58.228 58.200 -0.048 0.000 1.027 209 S CB 1.683 64.859 63.200 -0.040 0.000 1.064 209 S HN 1.254 nan 8.310 nan 0.000 0.525 210 A N 3.508 126.304 122.820 -0.040 0.000 1.873 210 A HA 0.011 4.324 4.320 -0.011 0.000 0.215 210 A C 2.026 179.572 177.584 -0.064 0.000 1.186 210 A CA 1.411 53.422 52.037 -0.044 0.000 0.616 210 A CB -0.745 18.238 19.000 -0.028 0.000 0.823 210 A HN 0.925 nan 8.150 nan 0.000 0.442 211 K N -0.182 120.186 120.400 -0.054 0.000 2.032 211 K HA -0.161 4.152 4.320 -0.011 0.000 0.209 211 K C 1.580 178.137 176.600 -0.070 0.000 1.048 211 K CA 1.574 57.825 56.287 -0.061 0.000 0.927 211 K CB -0.300 32.177 32.500 -0.038 0.000 0.712 211 K HN 0.457 nan 8.250 nan 0.000 0.441 212 D N 0.974 121.339 120.400 -0.059 0.000 2.117 212 D HA -0.146 4.487 4.640 -0.011 0.000 0.198 212 D C 1.947 178.206 176.300 -0.068 0.000 0.982 212 D CA 0.864 54.831 54.000 -0.054 0.000 0.828 212 D CB -0.167 40.601 40.800 -0.054 0.000 0.967 212 D HN 0.039 nan 8.370 nan 0.000 0.464 213 L N 1.480 122.649 121.223 -0.091 0.000 2.093 213 L HA -0.112 4.222 4.340 -0.011 0.000 0.208 213 L C 2.156 178.940 176.870 -0.143 0.000 1.085 213 L CA 1.666 56.444 54.840 -0.103 0.000 0.755 213 L CB -0.451 41.551 42.059 -0.095 0.000 0.904 213 L HN -0.145 nan 8.230 nan 0.000 0.435 214 K N -0.274 120.021 120.400 -0.176 0.000 2.063 214 K HA -0.234 4.080 4.320 -0.011 0.000 0.208 214 K C 1.864 178.276 176.600 -0.313 0.000 1.048 214 K CA 2.059 58.164 56.287 -0.304 0.000 0.928 214 K CB -0.215 32.066 32.500 -0.365 0.000 0.713 214 K HN 0.523 nan 8.250 nan 0.000 0.442 215 E N 0.568 120.668 120.200 -0.166 0.000 2.106 215 E HA -0.146 4.198 4.350 -0.011 0.000 0.192 215 E C 2.107 178.762 176.600 0.092 0.000 0.984 215 E CA 1.170 57.555 56.400 -0.024 0.000 0.806 215 E CB -0.062 29.642 29.700 0.007 0.000 0.750 215 E HN 0.392 nan 8.360 nan 0.000 0.458 216 I N 0.794 121.403 120.570 0.064 0.000 2.142 216 I HA -0.309 3.855 4.170 -0.011 0.000 0.240 216 I C 2.545 178.811 176.117 0.248 0.000 1.078 216 I CA 1.287 62.694 61.300 0.178 0.000 1.343 216 I CB -0.345 37.742 38.000 0.144 0.000 1.046 216 I HN 0.196 nan 8.210 nan 0.000 0.405 217 M N -0.597 118.993 119.600 -0.017 0.000 2.117 217 M HA -0.241 4.233 4.480 -0.011 0.000 0.262 217 M C 2.498 178.935 176.300 0.228 0.000 1.065 217 M CA 1.947 57.155 55.300 -0.152 0.000 1.114 217 M CB -0.601 31.759 32.600 -0.400 0.000 1.361 217 M HN 0.147 nan 8.290 nan 0.000 0.408 218 Y N 1.150 121.479 120.300 0.048 0.000 2.165 218 Y HA -0.248 4.296 4.550 -0.011 0.000 0.286 218 Y C 2.162 178.143 175.900 0.135 0.000 1.155 218 Y CA 1.147 59.310 58.100 0.104 0.000 1.164 218 Y CB -1.060 37.507 38.460 0.178 0.000 0.978 218 Y HN 0.276 nan 8.280 nan 0.000 0.513 219 D N -1.353 119.251 120.400 0.340 0.000 2.389 219 D HA -0.142 4.491 4.640 -0.011 0.000 0.221 219 D C 1.377 177.712 176.300 0.058 0.000 0.974 219 D CA 1.230 55.341 54.000 0.186 0.000 0.923 219 D CB -0.177 40.711 40.800 0.147 0.000 0.892 219 D HN 0.502 nan 8.370 nan 0.000 0.518 220 H N -1.235 117.894 119.070 0.098 0.000 2.729 220 H HA 0.298 4.848 4.556 -0.011 0.000 0.263 220 H C 0.505 175.815 175.328 -0.030 0.000 0.961 220 H CA -0.110 55.977 56.048 0.064 0.000 1.217 220 H CB 0.597 30.463 29.762 0.173 0.000 1.447 220 H HN -0.006 nan 8.280 nan 0.000 0.496 221 L N 2.890 124.129 121.223 0.026 0.000 2.326 221 L HA 0.289 4.623 4.340 -0.011 0.000 0.278 221 L C -1.953 174.814 176.870 -0.171 0.000 1.092 221 L CA -2.140 52.606 54.840 -0.155 0.000 0.810 221 L CB 0.856 42.651 42.059 -0.441 0.000 1.153 221 L HN 0.036 nan 8.230 nan 0.000 0.439 222 P HA 0.309 nan 4.420 nan 0.000 0.274 222 P C 0.156 177.376 177.300 -0.133 0.000 1.237 222 P CA 0.135 63.149 63.100 -0.145 0.000 0.793 222 P CB 0.883 32.528 31.700 -0.093 0.000 0.977 223 G N 0.167 108.833 108.800 -0.223 0.000 2.750 223 G HA2 -0.100 3.854 3.960 -0.011 0.000 0.228 223 G HA3 -0.100 3.854 3.960 -0.011 0.000 0.228 223 G C -1.220 173.317 174.900 -0.605 0.000 1.367 223 G CA -0.648 44.329 45.100 -0.205 0.000 0.871 223 G HN 0.407 nan 8.290 nan 0.000 0.560 224 F N -0.621 119.222 119.950 -0.179 0.000 2.613 224 F HA 0.591 5.112 4.527 -0.009 0.000 0.310 224 F C 1.055 176.569 175.800 -0.476 0.000 1.085 224 F CA 0.545 58.214 58.000 -0.551 0.000 0.945 224 F CB 2.039 40.847 39.000 -0.320 0.000 1.298 224 F HN 1.913 nan 8.300 nan 0.000 0.455 225 G N 1.283 109.800 108.800 -0.472 0.000 2.249 225 G HA2 -0.221 3.733 3.960 -0.011 0.000 0.273 225 G HA3 -0.221 3.733 3.960 -0.011 0.000 0.273 225 G C 0.060 174.965 174.900 0.009 0.000 1.036 225 G CA 0.449 45.462 45.100 -0.146 0.000 0.824 225 G HN 0.991 nan 8.290 nan 0.000 0.504 226 T N -3.822 110.833 114.554 0.168 0.000 2.824 226 T HA 0.737 5.081 4.350 -0.011 0.000 0.277 226 T C 1.827 176.642 174.700 0.191 0.000 0.975 226 T CA 0.380 62.620 62.100 0.234 0.000 0.966 226 T CB 1.610 70.673 68.868 0.325 0.000 1.054 226 T HN 1.344 nan 8.240 nan 0.000 0.533 227 A N 0.163 123.007 122.820 0.039 0.000 1.978 227 A HA 0.042 4.355 4.320 -0.011 0.000 0.220 227 A C 1.858 179.335 177.584 -0.177 0.000 1.170 227 A CA 1.314 53.281 52.037 -0.116 0.000 0.636 227 A CB -1.223 17.593 19.000 -0.307 0.000 0.810 227 A HN 0.795 nan 8.150 nan 0.000 0.448 228 F N -0.821 119.134 119.950 0.009 0.000 2.259 228 F HA -0.024 4.493 4.527 -0.017 0.000 0.298 228 F C 2.257 178.013 175.800 -0.073 0.000 1.088 228 F CA 1.481 59.443 58.000 -0.064 0.000 1.358 228 F CB -0.663 38.257 39.000 -0.133 0.000 1.040 228 F HN 0.316 nan 8.300 nan 0.000 0.505 229 H N -1.066 118.091 119.070 0.145 0.000 2.353 229 H HA -0.176 4.374 4.556 -0.011 0.000 0.300 229 H C 2.132 177.591 175.328 0.217 0.000 1.090 229 H CA 1.663 57.771 56.048 0.101 0.000 1.327 229 H CB -0.228 29.464 29.762 -0.116 0.000 1.383 229 H HN 0.088 nan 8.280 nan 0.000 0.508 230 Q N 0.501 120.455 119.800 0.256 0.000 2.124 230 Q HA -0.107 4.227 4.340 -0.011 0.000 0.202 230 Q C 2.120 178.193 176.000 0.122 0.000 0.977 230 Q CA 0.948 56.866 55.803 0.191 0.000 0.850 230 Q CB -0.359 28.474 28.738 0.157 0.000 0.901 230 Q HN 0.407 nan 8.270 nan 0.000 0.429 231 L N -0.711 120.556 121.223 0.073 0.000 2.141 231 L HA -0.062 4.271 4.340 -0.011 0.000 0.209 231 L C 1.957 178.850 176.870 0.037 0.000 1.094 231 L CA 1.326 56.176 54.840 0.017 0.000 0.763 231 L CB -0.633 41.413 42.059 -0.022 0.000 0.908 231 L HN 0.125 nan 8.230 nan 0.000 0.437 232 V N -0.546 119.433 119.914 0.109 0.000 2.343 232 V HA -0.313 3.801 4.120 -0.011 0.000 0.247 232 V C 2.553 178.675 176.094 0.047 0.000 1.051 232 V CA 1.912 64.260 62.300 0.080 0.000 1.036 232 V CB -0.557 31.405 31.823 0.232 0.000 0.654 232 V HN 0.547 nan 8.190 nan 0.000 0.451 233 Q N -0.737 119.128 119.800 0.108 0.000 2.119 233 Q HA -0.140 4.193 4.340 -0.011 0.000 0.201 233 Q C 2.341 178.373 176.000 0.054 0.000 0.972 233 Q CA 1.612 57.456 55.803 0.069 0.000 0.847 233 Q CB -0.175 28.635 28.738 0.120 0.000 0.903 233 Q HN 0.550 nan 8.270 nan 0.000 0.433 234 V N 0.869 120.817 119.914 0.057 0.000 2.307 234 V HA -0.262 3.851 4.120 -0.011 0.000 0.245 234 V C 2.108 178.267 176.094 0.108 0.000 1.045 234 V CA 1.556 63.894 62.300 0.063 0.000 1.024 234 V CB -0.407 31.441 31.823 0.042 0.000 0.651 234 V HN 0.347 nan 8.190 nan 0.000 0.449 235 I N -0.600 120.011 120.570 0.067 0.000 2.226 235 I HA -0.277 3.886 4.170 -0.011 0.000 0.245 235 I C 2.457 178.665 176.117 0.152 0.000 1.100 235 I CA 1.568 62.940 61.300 0.121 0.000 1.374 235 I CB -0.380 37.581 38.000 -0.064 0.000 1.057 235 I HN 0.356 nan 8.210 nan 0.000 0.413 236 C N 0.218 119.551 119.300 0.055 0.000 2.446 236 C HA -0.077 4.377 4.460 -0.011 0.000 0.279 236 C C 2.753 177.765 174.990 0.037 0.000 1.366 236 C CA 0.494 59.528 59.018 0.025 0.000 1.763 236 C CB -0.644 27.074 27.740 -0.037 0.000 1.929 236 C HN 0.409 nan 8.230 nan 0.000 0.509 237 K N 1.767 122.196 120.400 0.048 0.000 2.025 237 K HA 0.029 4.343 4.320 -0.011 0.000 0.207 237 K C 1.584 178.212 176.600 0.047 0.000 1.049 237 K CA 1.684 57.995 56.287 0.041 0.000 0.933 237 K CB -0.610 31.916 32.500 0.044 0.000 0.714 237 K HN 0.455 nan 8.250 nan 0.000 0.438 238 I N 0.144 120.765 120.570 0.085 0.000 2.315 238 I HA -0.116 4.048 4.170 -0.011 0.000 0.248 238 I C 2.249 178.373 176.117 0.013 0.000 1.117 238 I CA 1.243 62.575 61.300 0.053 0.000 1.404 238 I CB -0.603 37.460 38.000 0.106 0.000 1.071 238 I HN 0.393 nan 8.210 nan 0.000 0.419 239 G N 0.992 109.832 108.800 0.067 0.000 2.418 239 G HA2 -0.300 3.653 3.960 -0.011 0.000 0.217 239 G HA3 -0.300 3.653 3.960 -0.011 0.000 0.217 239 G C 1.704 176.612 174.900 0.013 0.000 1.158 239 G CA 0.962 46.087 45.100 0.042 0.000 0.771 239 G HN 0.330 nan 8.290 nan 0.000 0.545 240 K N 0.278 120.687 120.400 0.015 0.000 2.031 240 K HA -0.079 4.235 4.320 -0.011 0.000 0.205 240 K C 1.970 178.568 176.600 -0.003 0.000 1.049 240 K CA 1.419 57.708 56.287 0.004 0.000 0.939 240 K CB -0.150 32.352 32.500 0.003 0.000 0.717 240 K HN 0.062 nan 8.250 nan 0.000 0.438 241 D N 0.699 121.097 120.400 -0.003 0.000 2.221 241 D HA -0.143 4.491 4.640 -0.011 0.000 0.204 241 D C 1.033 177.322 176.300 -0.019 0.000 0.982 241 D CA 0.968 54.962 54.000 -0.009 0.000 0.857 241 D CB -0.070 40.724 40.800 -0.009 0.000 0.934 241 D HN 0.288 nan 8.370 nan 0.000 0.475 242 N N -0.023 118.660 118.700 -0.027 0.000 2.184 242 N HA -0.033 4.701 4.740 -0.011 0.000 0.206 242 N C -0.174 175.317 175.510 -0.032 0.000 1.151 242 N CA -0.008 53.018 53.050 -0.040 0.000 0.878 242 N CB 0.564 39.008 38.487 -0.072 0.000 1.014 242 N HN -0.028 nan 8.380 nan 0.000 0.512 243 N N 0.658 119.347 118.700 -0.019 0.000 2.783 243 N HA -0.163 4.571 4.740 -0.011 0.000 0.247 243 N C -0.548 174.958 175.510 -0.007 0.000 1.089 243 N CA 0.309 53.352 53.050 -0.011 0.000 0.690 243 N CB -1.478 37.003 38.487 -0.011 0.000 0.991 243 N HN 0.292 nan 8.380 nan 0.000 0.552 244 L N -0.114 121.106 121.223 -0.005 0.000 3.229 244 L HA 0.285 4.618 4.340 -0.011 0.000 0.286 244 L C 1.737 178.631 176.870 0.040 0.000 1.239 244 L CA -0.320 54.523 54.840 0.006 0.000 1.035 244 L CB 0.113 42.156 42.059 -0.026 0.000 1.408 244 L HN 0.141 nan 8.230 nan 0.000 0.593 245 L N 0.627 121.873 121.223 0.038 0.000 2.131 245 L HA -0.216 4.118 4.340 -0.011 0.000 0.210 245 L C 2.412 179.336 176.870 0.090 0.000 1.092 245 L CA 1.506 56.379 54.840 0.055 0.000 0.759 245 L CB -0.426 41.646 42.059 0.022 0.000 0.903 245 L HN 0.510 nan 8.230 nan 0.000 0.435 246 D N -1.113 119.332 120.400 0.076 0.000 2.097 246 D HA -0.190 4.443 4.640 -0.011 0.000 0.195 246 D C 1.845 178.219 176.300 0.123 0.000 0.989 246 D CA 1.988 56.052 54.000 0.107 0.000 0.827 246 D CB -0.769 40.072 40.800 0.069 0.000 0.966 246 D HN 0.174 nan 8.370 nan 0.000 0.456 247 T N 1.180 115.787 114.554 0.087 0.000 2.746 247 T HA -0.052 4.292 4.350 -0.011 0.000 0.267 247 T C 2.264 177.028 174.700 0.107 0.000 1.039 247 T CA 1.128 63.276 62.100 0.080 0.000 1.142 247 T CB -0.273 68.630 68.868 0.059 0.000 0.866 247 T HN 0.201 nan 8.240 nan 0.000 0.444 248 I N 0.230 120.881 120.570 0.135 0.000 2.252 248 I HA -0.183 3.980 4.170 -0.011 0.000 0.245 248 I C 2.591 178.810 176.117 0.170 0.000 1.102 248 I CA 1.331 62.730 61.300 0.165 0.000 1.385 248 I CB -0.494 37.614 38.000 0.180 0.000 1.064 248 I HN 0.409 nan 8.210 nan 0.000 0.414 249 H N 1.609 120.729 119.070 0.084 0.000 2.321 249 H HA -0.180 4.370 4.556 -0.010 0.000 0.300 249 H C 2.259 177.667 175.328 0.133 0.000 1.087 249 H CA 1.746 57.857 56.048 0.105 0.000 1.319 249 H CB 0.195 29.997 29.762 0.067 0.000 1.379 249 H HN 0.315 nan 8.280 nan 0.000 0.501 250 A N 0.965 123.736 122.820 -0.082 0.000 1.892 250 A HA -0.257 4.057 4.320 -0.011 0.000 0.218 250 A C 2.345 179.875 177.584 -0.090 0.000 1.188 250 A CA 2.151 54.107 52.037 -0.134 0.000 0.631 250 A CB -0.627 18.364 19.000 -0.014 0.000 0.822 250 A HN 0.582 nan 8.150 nan 0.000 0.447 251 E N -0.845 119.356 120.200 0.002 0.000 2.072 251 E HA -0.159 4.185 4.350 -0.011 0.000 0.191 251 E C 1.645 178.259 176.600 0.023 0.000 0.985 251 E CA 1.351 57.763 56.400 0.021 0.000 0.801 251 E CB -0.570 29.172 29.700 0.069 0.000 0.750 251 E HN 0.501 nan 8.360 nan 0.000 0.452 252 F N 1.310 121.199 119.950 -0.102 0.000 2.065 252 F HA -0.239 4.280 4.527 -0.013 0.000 0.298 252 F C 2.154 177.855 175.800 -0.165 0.000 1.112 252 F CA 2.002 59.927 58.000 -0.125 0.000 1.212 252 F CB -0.469 38.466 39.000 -0.108 0.000 0.975 252 F HN 0.069 nan 8.300 nan 0.000 0.476 253 Q N 0.371 120.025 119.800 -0.244 0.000 2.124 253 Q HA -0.151 4.182 4.340 -0.011 0.000 0.202 253 Q C 2.501 178.354 176.000 -0.245 0.000 0.977 253 Q CA 1.545 57.160 55.803 -0.314 0.000 0.850 253 Q CB -1.170 27.389 28.738 -0.298 0.000 0.901 253 Q HN 0.554 nan 8.270 nan 0.000 0.429 254 A N 0.323 123.037 122.820 -0.176 0.000 1.902 254 A HA -0.158 4.156 4.320 -0.011 0.000 0.217 254 A C 2.501 180.004 177.584 -0.136 0.000 1.181 254 A CA 1.781 53.743 52.037 -0.124 0.000 0.623 254 A CB -0.632 18.322 19.000 -0.077 0.000 0.818 254 A HN 0.310 nan 8.150 nan 0.000 0.443 255 S N -0.248 115.355 115.700 -0.162 0.000 2.359 255 S HA -0.139 4.325 4.470 -0.011 0.000 0.224 255 S C 1.866 176.344 174.600 -0.203 0.000 1.035 255 S CA 1.564 59.666 58.200 -0.163 0.000 1.018 255 S CB -0.512 62.589 63.200 -0.165 0.000 0.876 255 S HN 0.514 nan 8.310 nan 0.000 0.448 256 L N 0.973 122.008 121.223 -0.313 0.000 2.013 256 L HA -0.199 4.135 4.340 -0.011 0.000 0.212 256 L C 2.764 179.535 176.870 -0.165 0.000 1.073 256 L CA 1.385 56.058 54.840 -0.278 0.000 0.753 256 L CB -0.746 41.088 42.059 -0.375 0.000 0.890 256 L HN 0.333 nan 8.230 nan 0.000 0.432 257 A N -0.346 122.387 122.820 -0.146 0.000 1.933 257 A HA -0.218 4.096 4.320 -0.011 0.000 0.218 257 A C 1.814 179.352 177.584 -0.077 0.000 1.175 257 A CA 1.819 53.799 52.037 -0.095 0.000 0.628 257 A CB -0.495 18.456 19.000 -0.082 0.000 0.814 257 A HN 0.415 nan 8.150 nan 0.000 0.444 258 D N -0.884 119.466 120.400 -0.083 0.000 2.378 258 D HA 0.122 4.756 4.640 -0.011 0.000 0.222 258 D C 1.316 177.577 176.300 -0.065 0.000 0.980 258 D CA 1.182 55.143 54.000 -0.065 0.000 0.907 258 D CB -0.202 40.561 40.800 -0.062 0.000 0.899 258 D HN 0.670 nan 8.370 nan 0.000 0.527 259 G N 1.550 110.303 108.800 -0.078 0.000 2.132 259 G HA2 -0.212 3.742 3.960 -0.011 0.000 0.228 259 G HA3 -0.212 3.742 3.960 -0.011 0.000 0.228 259 G C -0.337 174.514 174.900 -0.080 0.000 1.000 259 G CA -0.283 44.774 45.100 -0.072 0.000 0.693 259 G HN 0.170 nan 8.290 nan 0.000 0.515 260 D N 0.974 121.313 120.400 -0.102 0.000 2.341 260 D HA 0.478 5.112 4.640 -0.011 0.000 0.245 260 D C 1.284 177.512 176.300 -0.121 0.000 1.106 260 D CA 0.629 54.567 54.000 -0.103 0.000 0.905 260 D CB 1.313 42.048 40.800 -0.109 0.000 1.202 260 D HN 0.555 nan 8.370 nan 0.000 0.426 261 S N 1.604 117.240 115.700 -0.108 0.000 2.573 261 S HA 0.101 4.565 4.470 -0.011 0.000 0.277 261 S C -1.796 172.720 174.600 -0.140 0.000 1.346 261 S CA -0.902 57.228 58.200 -0.116 0.000 1.034 261 S CB 1.135 64.261 63.200 -0.123 0.000 0.879 261 S HN 0.169 nan 8.310 nan 0.000 0.528 262 P HA -0.123 nan 4.420 nan 0.000 0.216 262 P C 1.502 178.734 177.300 -0.113 0.000 1.150 262 P CA 1.306 64.369 63.100 -0.062 0.000 0.837 262 P CB -0.006 31.736 31.700 0.071 0.000 0.786 263 Q N -1.278 118.327 119.800 -0.324 0.000 2.050 263 Q HA -0.203 4.131 4.340 -0.011 0.000 0.202 263 Q C 2.366 178.182 176.000 -0.305 0.000 0.980 263 Q CA 1.550 56.940 55.803 -0.689 0.000 0.840 263 Q CB -1.232 26.863 28.738 -1.073 0.000 0.898 263 Q HN 0.246 nan 8.270 nan 0.000 0.424 264 C N 0.508 119.701 119.300 -0.178 0.000 2.398 264 C HA -0.220 4.233 4.460 -0.011 0.000 0.276 264 C C 2.927 177.900 174.990 -0.028 0.000 1.222 264 C CA 1.153 60.130 59.018 -0.069 0.000 1.746 264 C CB -1.128 26.567 27.740 -0.074 0.000 2.039 264 C HN 0.635 nan 8.230 nan 0.000 0.470 265 A N -0.065 122.728 122.820 -0.044 0.000 1.948 265 A HA -0.137 4.177 4.320 -0.011 0.000 0.220 265 A C 2.160 179.818 177.584 0.124 0.000 1.177 265 A CA 1.992 54.030 52.037 0.001 0.000 0.636 265 A CB -0.694 18.222 19.000 -0.140 0.000 0.815 265 A HN 0.699 nan 8.150 nan 0.000 0.449 266 L N -0.440 120.870 121.223 0.146 0.000 2.056 266 L HA -0.164 4.169 4.340 -0.011 0.000 0.207 266 L C 2.398 179.294 176.870 0.043 0.000 1.078 266 L CA 0.738 55.643 54.840 0.108 0.000 0.749 266 L CB -0.490 41.657 42.059 0.147 0.000 0.901 266 L HN 0.321 nan 8.230 nan 0.000 0.433 267 I N -0.244 120.374 120.570 0.080 0.000 2.226 267 I HA -0.246 3.918 4.170 -0.011 0.000 0.245 267 I C 2.664 178.784 176.117 0.005 0.000 1.100 267 I CA 1.375 62.702 61.300 0.045 0.000 1.374 267 I CB -1.087 36.960 38.000 0.079 0.000 1.057 267 I HN 0.420 nan 8.210 nan 0.000 0.413 268 Q N 0.403 120.212 119.800 0.015 0.000 2.124 268 Q HA -0.124 4.210 4.340 -0.011 0.000 0.202 268 Q C 2.409 178.421 176.000 0.020 0.000 0.977 268 Q CA 1.282 57.093 55.803 0.014 0.000 0.850 268 Q CB -0.231 28.512 28.738 0.009 0.000 0.901 268 Q HN 0.526 nan 8.270 nan 0.000 0.429 269 I N 1.223 121.798 120.570 0.009 0.000 2.163 269 I HA -0.289 3.875 4.170 -0.011 0.000 0.243 269 I C 2.643 178.727 176.117 -0.055 0.000 1.085 269 I CA 1.820 63.122 61.300 0.003 0.000 1.347 269 I CB -0.678 37.298 38.000 -0.041 0.000 1.044 269 I HN 0.298 nan 8.210 nan 0.000 0.408 270 T N -1.333 113.092 114.554 -0.216 0.000 2.833 270 T HA -0.168 4.176 4.350 -0.011 0.000 0.269 270 T C 1.775 176.511 174.700 0.060 0.000 1.054 270 T CA 1.110 63.073 62.100 -0.228 0.000 1.135 270 T CB -0.264 68.470 68.868 -0.225 0.000 0.869 270 T HN 0.328 nan 8.240 nan 0.000 0.466 271 K N 0.168 120.595 120.400 0.045 0.000 2.243 271 K HA 0.203 4.516 4.320 -0.011 0.000 0.201 271 K C 2.668 179.320 176.600 0.087 0.000 1.051 271 K CA 0.399 56.726 56.287 0.066 0.000 0.970 271 K CB 0.161 32.683 32.500 0.037 0.000 0.755 271 K HN 0.320 nan 8.250 nan 0.000 0.465 272 R N 0.152 120.712 120.500 0.100 0.000 2.221 272 R HA 0.143 4.477 4.340 -0.011 0.000 0.195 272 R C 0.227 176.597 176.300 0.116 0.000 0.956 272 R CA 0.144 56.297 56.100 0.088 0.000 1.064 272 R CB 0.545 30.883 30.300 0.062 0.000 1.049 272 R HN -0.111 nan 8.270 nan 0.000 0.534 273 V N 4.394 124.425 119.914 0.195 0.000 2.427 273 V HA 0.089 4.203 4.120 -0.011 0.000 0.268 273 V C -1.616 174.568 176.094 0.150 0.000 1.046 273 V CA -1.093 61.324 62.300 0.195 0.000 0.970 273 V CB 1.363 33.374 31.823 0.313 0.000 1.001 273 V HN 0.027 nan 8.190 nan 0.000 0.476 274 P HA -0.130 nan 4.420 nan 0.000 0.218 274 P C 1.780 179.046 177.300 -0.056 0.000 1.149 274 P CA 0.603 63.712 63.100 0.016 0.000 0.817 274 P CB 0.223 31.921 31.700 -0.003 0.000 0.785 275 I N -0.820 119.631 120.570 -0.199 0.000 2.300 275 I HA -0.245 3.919 4.170 -0.011 0.000 0.252 275 I C 1.483 177.384 176.117 -0.359 0.000 1.119 275 I CA 1.464 62.557 61.300 -0.345 0.000 1.384 275 I CB -0.985 36.688 38.000 -0.545 0.000 1.062 275 I HN -0.184 nan 8.210 nan 0.000 0.426 276 F N -0.268 119.692 119.950 0.017 0.000 2.748 276 F HA 0.014 4.536 4.527 -0.009 0.000 0.299 276 F C 2.310 178.125 175.800 0.024 0.000 1.154 276 F CA 0.462 58.475 58.000 0.021 0.000 1.446 276 F CB -0.733 38.282 39.000 0.026 0.000 1.112 276 F HN 0.148 nan 8.300 nan 0.000 0.584 277 Q N -0.267 119.608 119.800 0.125 0.000 2.354 277 Q HA -0.033 4.301 4.340 -0.011 0.000 0.203 277 Q C 0.849 176.876 176.000 0.045 0.000 0.933 277 Q CA 0.916 56.770 55.803 0.086 0.000 0.901 277 Q CB 0.192 28.968 28.738 0.065 0.000 1.007 277 Q HN 0.263 nan 8.270 nan 0.000 0.495 278 D N -0.345 120.060 120.400 0.009 0.000 2.395 278 D HA 0.064 4.698 4.640 -0.011 0.000 0.213 278 D C -0.147 176.143 176.300 -0.016 0.000 1.110 278 D CA 0.207 54.201 54.000 -0.010 0.000 0.835 278 D CB 0.970 41.751 40.800 -0.032 0.000 0.965 278 D HN 0.092 nan 8.370 nan 0.000 0.505 279 V N -1.518 118.393 119.914 -0.004 0.000 2.876 279 V HA 0.639 4.753 4.120 -0.011 0.000 0.312 279 V C -2.911 173.196 176.094 0.020 0.000 1.085 279 V CA -2.133 60.165 62.300 -0.004 0.000 0.945 279 V CB 2.864 34.673 31.823 -0.023 0.000 1.017 279 V HN -0.272 nan 8.190 nan 0.000 0.428 280 P HA 0.395 nan 4.420 nan 0.000 0.272 280 P C -2.848 174.457 177.300 0.007 0.000 1.223 280 P CA -1.498 61.598 63.100 -0.006 0.000 0.784 280 P CB -0.170 31.512 31.700 -0.030 0.000 0.923 281 P HA 0.156 nan 4.420 nan 0.000 0.265 281 P C -2.263 175.011 177.300 -0.044 0.000 1.193 281 P CA -0.715 62.386 63.100 0.002 0.000 0.765 281 P CB -1.140 30.563 31.700 0.005 0.000 0.823 282 P HA 0.059 nan 4.420 nan 0.000 0.266 282 P C -0.264 176.958 177.300 -0.130 0.000 1.195 282 P CA 0.447 63.509 63.100 -0.063 0.000 0.768 282 P CB 0.226 31.900 31.700 -0.045 0.000 0.838 283 I N 3.879 124.370 120.570 -0.131 0.000 2.337 283 I HA 0.198 4.362 4.170 -0.011 0.000 0.291 283 I C 0.429 176.398 176.117 -0.246 0.000 1.046 283 I CA 0.025 61.193 61.300 -0.220 0.000 1.324 283 I CB 0.140 38.007 38.000 -0.223 0.000 1.409 283 I HN 0.159 nan 8.210 nan 0.000 0.494 284 I N 6.260 126.674 120.570 -0.260 0.000 2.354 284 I HA 0.242 4.406 4.170 -0.011 0.000 0.292 284 I C -0.038 176.035 176.117 -0.073 0.000 0.989 284 I CA -0.538 60.701 61.300 -0.101 0.000 1.188 284 I CB 0.623 38.610 38.000 -0.022 0.000 1.342 284 I HN 0.448 nan 8.210 nan 0.000 0.457 285 H N 7.490 126.625 119.070 0.109 0.000 2.562 285 H HA 0.527 5.077 4.556 -0.009 0.000 0.314 285 H C -0.361 175.036 175.328 0.115 0.000 1.079 285 H CA -0.202 55.907 56.048 0.102 0.000 1.349 285 H CB 1.345 31.143 29.762 0.060 0.000 1.432 285 H HN 0.502 nan 8.280 nan 0.000 0.479 286 I N -0.885 119.809 120.570 0.207 0.000 2.828 286 I HA 0.416 4.580 4.170 -0.011 0.000 0.302 286 I C 1.187 177.355 176.117 0.085 0.000 1.101 286 I CA -1.211 60.165 61.300 0.126 0.000 1.031 286 I CB 2.857 40.900 38.000 0.072 0.000 1.231 286 I HN 0.341 nan 8.210 nan 0.000 0.427 287 R N 2.266 122.795 120.500 0.049 0.000 2.089 287 R HA 0.027 4.361 4.340 -0.011 0.000 0.222 287 R C 0.901 177.211 176.300 0.018 0.000 1.151 287 R CA 1.661 57.780 56.100 0.031 0.000 0.908 287 R CB -0.222 30.088 30.300 0.018 0.000 0.813 287 R HN 0.818 nan 8.270 nan 0.000 0.440 288 S N -1.522 114.176 115.700 -0.003 0.000 2.689 288 S HA 0.239 4.703 4.470 -0.011 0.000 0.306 288 S C 0.712 175.284 174.600 -0.046 0.000 1.104 288 S CA -0.807 57.384 58.200 -0.015 0.000 0.973 288 S CB 1.722 64.913 63.200 -0.016 0.000 1.121 288 S HN 0.420 nan 8.310 nan 0.000 0.523 289 R N 1.183 121.655 120.500 -0.047 0.000 2.105 289 R HA -0.041 4.293 4.340 -0.011 0.000 0.239 289 R C 1.887 178.125 176.300 -0.103 0.000 1.135 289 R CA 1.838 57.888 56.100 -0.082 0.000 0.967 289 R CB -1.129 29.142 30.300 -0.049 0.000 0.861 289 R HN 0.791 nan 8.270 nan 0.000 0.442 290 G N -0.119 108.641 108.800 -0.067 0.000 2.586 290 G HA2 -0.192 3.761 3.960 -0.011 0.000 0.215 290 G HA3 -0.192 3.761 3.960 -0.011 0.000 0.215 290 G C 0.477 175.333 174.900 -0.074 0.000 1.128 290 G CA 0.613 45.676 45.100 -0.062 0.000 0.774 290 G HN 0.349 nan 8.290 nan 0.000 0.543 291 D N 0.049 120.393 120.400 -0.093 0.000 2.347 291 D HA 0.076 4.709 4.640 -0.011 0.000 0.213 291 D C 0.963 177.172 176.300 -0.151 0.000 0.985 291 D CA 0.122 54.065 54.000 -0.095 0.000 0.879 291 D CB 0.349 41.104 40.800 -0.075 0.000 0.919 291 D HN 0.302 nan 8.370 nan 0.000 0.526 292 I N 1.814 122.250 120.570 -0.223 0.000 2.365 292 I HA 0.184 4.348 4.170 -0.011 0.000 0.291 292 I C -2.036 173.988 176.117 -0.155 0.000 1.004 292 I CA -2.162 58.955 61.300 -0.305 0.000 1.311 292 I CB 1.311 39.014 38.000 -0.495 0.000 1.401 292 I HN -0.324 nan 8.210 nan 0.000 0.491 293 P HA -0.012 nan 4.420 nan 0.000 0.269 293 P C 0.577 177.854 177.300 -0.039 0.000 1.211 293 P CA -0.141 62.931 63.100 -0.047 0.000 0.781 293 P CB 0.561 32.252 31.700 -0.016 0.000 0.877 294 R N 2.381 122.867 120.500 -0.024 0.000 2.091 294 R HA -0.204 4.130 4.340 -0.011 0.000 0.238 294 R C 1.790 178.087 176.300 -0.005 0.000 1.136 294 R CA 2.046 58.136 56.100 -0.016 0.000 0.959 294 R CB -0.873 29.423 30.300 -0.007 0.000 0.856 294 R HN 0.551 nan 8.270 nan 0.000 0.437 295 A N -0.259 122.566 122.820 0.007 0.000 2.067 295 A HA -0.100 4.213 4.320 -0.011 0.000 0.219 295 A C 2.111 179.708 177.584 0.020 0.000 1.158 295 A CA 1.243 53.293 52.037 0.022 0.000 0.661 295 A CB -0.363 18.662 19.000 0.041 0.000 0.801 295 A HN 0.586 nan 8.150 nan 0.000 0.452 296 C N -0.767 118.542 119.300 0.014 0.000 2.673 296 C HA 0.066 4.520 4.460 -0.011 0.000 0.264 296 C C 2.514 177.508 174.990 0.008 0.000 1.304 296 C CA 0.024 59.054 59.018 0.020 0.000 1.727 296 C CB -0.673 27.097 27.740 0.051 0.000 1.932 296 C HN 0.569 nan 8.230 nan 0.000 0.563 297 Q N 1.781 121.575 119.800 -0.010 0.000 2.061 297 Q HA -0.151 4.182 4.340 -0.011 0.000 0.204 297 Q C 1.948 177.948 176.000 0.001 0.000 0.984 297 Q CA 1.314 57.108 55.803 -0.015 0.000 0.846 297 Q CB -0.313 28.412 28.738 -0.021 0.000 0.902 297 Q HN 0.654 nan 8.270 nan 0.000 0.421 298 K N 0.147 120.547 120.400 0.000 0.000 2.504 298 K HA 0.057 4.371 4.320 -0.011 0.000 0.195 298 K C 1.500 178.099 176.600 -0.003 0.000 1.036 298 K CA 0.339 56.627 56.287 0.001 0.000 0.984 298 K CB 0.212 32.712 32.500 -0.001 0.000 0.788 298 K HN -0.020 nan 8.250 nan 0.000 0.488 299 S N 0.733 116.431 115.700 -0.002 0.000 2.556 299 S HA 0.189 4.653 4.470 -0.011 0.000 0.216 299 S C 0.534 175.145 174.600 0.018 0.000 0.970 299 S CA -0.233 57.956 58.200 -0.018 0.000 0.912 299 S CB 0.177 63.351 63.200 -0.043 0.000 0.790 299 S HN 0.145 nan 8.310 nan 0.000 0.504 300 L N 3.120 124.376 121.223 0.055 0.000 2.371 300 L HA 0.543 4.877 4.340 -0.011 0.000 0.272 300 L C 0.363 177.300 176.870 0.112 0.000 1.124 300 L CA -0.232 54.676 54.840 0.113 0.000 0.816 300 L CB 0.582 42.703 42.059 0.103 0.000 1.129 300 L HN 0.273 nan 8.230 nan 0.000 0.448 301 R N 2.015 122.624 120.500 0.182 0.000 2.709 301 R HA 0.497 4.831 4.340 -0.011 0.000 0.270 301 R C -3.135 173.312 176.300 0.245 0.000 1.038 301 R CA -1.806 54.408 56.100 0.190 0.000 0.872 301 R CB 0.826 31.233 30.300 0.179 0.000 1.259 301 R HN 0.141 nan 8.270 nan 0.000 0.473 302 P HA 0.135 nan 4.420 nan 0.000 0.271 302 P C -0.678 176.643 177.300 0.035 0.000 1.220 302 P CA -0.087 63.064 63.100 0.085 0.000 0.768 302 P CB 1.056 32.788 31.700 0.053 0.000 0.848 303 A N 5.970 128.678 122.820 -0.188 0.000 2.340 303 A HA 0.552 4.865 4.320 -0.011 0.000 0.268 303 A C -1.716 175.631 177.584 -0.396 0.000 1.100 303 A CA -1.135 50.517 52.037 -0.642 0.000 0.803 303 A CB -0.847 17.662 19.000 -0.817 0.000 1.043 303 A HN 0.442 nan 8.150 nan 0.000 0.488 304 P HA 0.230 nan 4.420 nan 0.000 0.275 304 P C -2.062 175.084 177.300 -0.257 0.000 1.270 304 P CA -1.063 61.904 63.100 -0.221 0.000 0.791 304 P CB -0.324 31.300 31.700 -0.127 0.000 1.089 305 P HA -0.100 nan 4.420 nan 0.000 0.215 305 P C 0.455 177.664 177.300 -0.152 0.000 1.163 305 P CA 1.678 64.700 63.100 -0.130 0.000 0.894 305 P CB -0.132 31.520 31.700 -0.080 0.000 0.791 306 S N -0.104 115.509 115.700 -0.146 0.000 2.080 306 S HA 0.261 4.725 4.470 -0.011 0.000 0.162 306 S C -2.468 172.027 174.600 -0.175 0.000 1.618 306 S CA -1.034 57.086 58.200 -0.134 0.000 1.200 306 S CB 0.178 63.336 63.200 -0.070 0.000 1.135 306 S HN 0.110 nan 8.310 nan 0.000 0.455 307 P HA 0.137 nan 4.420 nan 0.000 0.264 307 P C -0.682 176.551 177.300 -0.112 0.000 1.193 307 P CA -0.226 62.547 63.100 -0.545 0.000 0.763 307 P CB 0.561 31.660 31.700 -1.002 0.000 0.810 308 K N 3.499 123.996 120.400 0.161 0.000 2.185 308 K HA 0.314 4.628 4.320 -0.011 0.000 0.269 308 K C 1.570 178.329 176.600 0.265 0.000 0.987 308 K CA -0.889 55.510 56.287 0.186 0.000 0.865 308 K CB 1.405 34.001 32.500 0.159 0.000 1.090 308 K HN 0.400 nan 8.250 nan 0.000 0.450 309 I N 1.253 121.935 120.570 0.187 0.000 2.286 309 I HA -0.285 3.879 4.170 -0.011 0.000 0.248 309 I C 1.570 177.756 176.117 0.115 0.000 1.115 309 I CA 1.458 62.857 61.300 0.165 0.000 1.392 309 I CB -0.111 37.997 38.000 0.181 0.000 1.065 309 I HN 0.633 nan 8.210 nan 0.000 0.418 310 D N 1.031 121.507 120.400 0.126 0.000 2.349 310 D HA -0.114 4.519 4.640 -0.011 0.000 0.224 310 D C 1.527 177.862 176.300 0.060 0.000 1.029 310 D CA 0.315 54.366 54.000 0.085 0.000 0.879 310 D CB -0.105 40.759 40.800 0.106 0.000 0.906 310 D HN 0.374 nan 8.370 nan 0.000 0.528 311 R N -0.471 120.079 120.500 0.084 0.000 2.509 311 R HA 0.298 4.632 4.340 -0.011 0.000 0.300 311 R C 0.938 177.170 176.300 -0.113 0.000 0.985 311 R CA 0.355 56.480 56.100 0.043 0.000 1.092 311 R CB 0.888 31.282 30.300 0.157 0.000 1.237 311 R HN 0.253 nan 8.270 nan 0.000 0.546 312 G N 0.389 109.124 108.800 -0.108 0.000 2.176 312 G HA2 -0.234 3.720 3.960 -0.011 0.000 0.232 312 G HA3 -0.234 3.720 3.960 -0.011 0.000 0.232 312 G C -0.429 174.298 174.900 -0.289 0.000 0.986 312 G CA -0.533 44.426 45.100 -0.236 0.000 0.643 312 G HN 0.336 nan 8.290 nan 0.000 0.522 313 W N 1.211 122.482 121.300 -0.048 0.000 2.430 313 W HA 0.514 5.178 4.660 0.006 0.000 0.380 313 W C 1.424 177.899 176.519 -0.073 0.000 1.045 313 W CA -0.580 56.731 57.345 -0.056 0.000 1.547 313 W CB 0.767 30.202 29.460 -0.042 0.000 1.554 313 W HN -0.005 nan 8.180 nan 0.000 0.378 314 V N 2.633 122.592 119.914 0.075 0.000 2.358 314 V HA -0.209 3.905 4.120 -0.011 0.000 0.246 314 V C 1.110 177.193 176.094 -0.018 0.000 1.047 314 V CA 1.483 63.782 62.300 -0.001 0.000 1.035 314 V CB -1.001 30.789 31.823 -0.055 0.000 0.658 314 V HN 0.735 nan 8.190 nan 0.000 0.452 315 C N -2.537 116.729 119.300 -0.056 0.000 3.216 315 C HA 0.601 5.055 4.460 -0.011 0.000 0.346 315 C C -1.277 173.540 174.990 -0.289 0.000 1.384 315 C CA -1.525 57.370 59.018 -0.204 0.000 1.208 315 C CB 0.720 28.250 27.740 -0.351 0.000 1.483 315 C HN 0.146 nan 8.230 nan 0.000 0.453 316 L N 1.496 122.502 121.223 -0.362 0.000 2.343 316 L HA 0.588 4.921 4.340 -0.011 0.000 0.278 316 L C -1.095 175.549 176.870 -0.377 0.000 0.996 316 L CA -0.194 54.472 54.840 -0.290 0.000 0.831 316 L CB 1.266 43.211 42.059 -0.189 0.000 1.232 316 L HN 0.600 nan 8.230 nan 0.000 0.413 317 F N 2.786 122.720 119.950 -0.026 0.000 2.404 317 F HA 0.321 4.840 4.527 -0.013 0.000 0.358 317 F C 0.572 176.340 175.800 -0.054 0.000 1.120 317 F CA -0.474 57.502 58.000 -0.039 0.000 1.144 317 F CB 0.901 39.899 39.000 -0.003 0.000 1.133 317 F HN 0.299 nan 8.300 nan 0.000 0.495 318 K N 4.662 125.101 120.400 0.066 0.000 2.263 318 K HA 0.504 4.818 4.320 -0.011 0.000 0.272 318 K C -0.450 176.214 176.600 0.107 0.000 1.033 318 K CA -0.591 55.718 56.287 0.036 0.000 0.884 318 K CB 0.731 33.187 32.500 -0.073 0.000 1.107 318 K HN 0.573 nan 8.250 nan 0.000 0.460 319 M N 2.123 121.780 119.600 0.096 0.000 2.159 319 M HA 0.118 4.592 4.480 -0.011 0.000 0.293 319 M C 1.304 177.657 176.300 0.087 0.000 1.186 319 M CA 0.380 55.731 55.300 0.085 0.000 1.073 319 M CB 0.738 33.371 32.600 0.055 0.000 1.419 319 M HN 0.567 nan 8.290 nan 0.000 0.490 320 Q N 0.105 119.946 119.800 0.067 0.000 2.364 320 Q HA -0.171 4.163 4.340 -0.011 0.000 0.207 320 Q C 0.520 176.545 176.000 0.042 0.000 0.970 320 Q CA 1.463 57.299 55.803 0.055 0.000 0.888 320 Q CB -0.220 28.541 28.738 0.038 0.000 0.951 320 Q HN 0.766 nan 8.270 nan 0.000 0.469 321 D N -2.017 118.406 120.400 0.038 0.000 2.349 321 D HA 0.079 4.712 4.640 -0.011 0.000 0.224 321 D C 1.109 177.428 176.300 0.032 0.000 1.029 321 D CA 0.653 54.671 54.000 0.030 0.000 0.879 321 D CB 0.211 41.025 40.800 0.024 0.000 0.906 321 D HN 0.209 nan 8.370 nan 0.000 0.528 322 G N 0.239 109.065 108.800 0.043 0.000 2.253 322 G HA2 -0.347 3.607 3.960 -0.011 0.000 0.251 322 G HA3 -0.347 3.607 3.960 -0.011 0.000 0.251 322 G C 0.296 175.216 174.900 0.034 0.000 0.998 322 G CA 0.081 45.206 45.100 0.041 0.000 0.621 322 G HN 0.398 nan 8.290 nan 0.000 0.524 323 K N 1.079 121.499 120.400 0.033 0.000 2.436 323 K HA 0.444 4.758 4.320 -0.011 0.000 0.275 323 K C -0.251 176.373 176.600 0.039 0.000 0.999 323 K CA 0.722 57.028 56.287 0.030 0.000 0.980 323 K CB 0.592 33.110 32.500 0.031 0.000 0.919 323 K HN 0.119 nan 8.250 nan 0.000 0.484 324 T N 3.171 117.743 114.554 0.031 0.000 2.841 324 T HA 0.422 4.766 4.350 -0.011 0.000 0.285 324 T C -0.744 173.988 174.700 0.052 0.000 0.991 324 T CA -0.685 61.436 62.100 0.035 0.000 0.966 324 T CB 0.658 69.520 68.868 -0.010 0.000 0.962 324 T HN 0.290 nan 8.240 nan 0.000 0.438 325 L N 2.472 123.762 121.223 0.111 0.000 2.341 325 L HA 0.681 5.015 4.340 -0.011 0.000 0.278 325 L C 0.924 177.909 176.870 0.192 0.000 1.005 325 L CA -0.942 53.988 54.840 0.150 0.000 0.818 325 L CB 1.733 43.898 42.059 0.177 0.000 1.259 325 L HN 0.731 nan 8.230 nan 0.000 0.418 326 G N 2.337 111.258 108.800 0.202 0.000 2.444 326 G HA2 0.421 4.375 3.960 -0.011 0.000 0.268 326 G HA3 0.421 4.375 3.960 -0.011 0.000 0.268 326 G C -0.950 174.171 174.900 0.368 0.000 1.203 326 G CA -0.434 44.847 45.100 0.301 0.000 0.835 326 G HN 0.400 nan 8.290 nan 0.000 0.543 327 L N 1.192 122.570 121.223 0.258 0.000 2.260 327 L HA 0.623 4.957 4.340 -0.011 0.000 0.289 327 L C 0.027 176.927 176.870 0.051 0.000 1.057 327 L CA -0.777 54.170 54.840 0.180 0.000 0.811 327 L CB 1.030 43.192 42.059 0.171 0.000 1.184 327 L HN 0.428 nan 8.230 nan 0.000 0.429 328 K N 5.227 125.552 120.400 -0.125 0.000 2.413 328 K HA 0.623 4.937 4.320 -0.011 0.000 0.257 328 K C -0.980 175.408 176.600 -0.352 0.000 0.946 328 K CA -0.352 55.664 56.287 -0.450 0.000 0.823 328 K CB 0.938 32.926 32.500 -0.853 0.000 1.109 328 K HN 0.659 nan 8.250 nan 0.000 0.427 329 I N 0.000 120.350 120.570 -0.366 0.000 2.984 329 I HA 0.000 4.164 4.170 -0.011 0.000 0.288 329 I CA 0.000 61.107 61.300 -0.322 0.000 1.566 329 I CB 0.000 37.771 38.000 -0.382 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494