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 1oh0_1_B DATA FIRST_RESID 203 DATA SEQUENCE LPTAQEVQGL MARYIELVDV GDIEAIVQMY ADDATVEDPF GQPPIHGREQ DATA SEQUENCE IAAFYRQGLG GGKVRACLTG PVRASHNGCG AMPFRVEMVW NGQPCALDVI DATA SEQUENCE DVMRFDEHGR IQTMQAYWSE VNLSVREP 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 203 L HA 0.000 nan 4.340 nan 0.000 0.249 203 L C 0.000 176.839 176.870 -0.051 0.000 1.165 203 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 203 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 204 P HA 0.175 nan 4.420 nan 0.000 0.268 204 P C -0.292 176.920 177.300 -0.146 0.000 1.205 204 P CA -0.187 62.828 63.100 -0.142 0.000 0.771 204 P CB 0.576 32.113 31.700 -0.271 0.000 0.858 205 T N -0.860 113.601 114.554 -0.154 0.000 2.766 205 T HA 0.306 4.656 4.350 0.001 0.000 0.295 205 T C 1.418 175.994 174.700 -0.206 0.000 1.024 205 T CA -0.085 61.906 62.100 -0.182 0.000 1.018 205 T CB 0.444 69.214 68.868 -0.163 0.000 1.002 205 T HN 0.319 nan 8.240 nan 0.000 0.532 206 A N 0.462 123.122 122.820 -0.267 0.000 1.908 206 A HA -0.153 4.168 4.320 0.001 0.000 0.218 206 A C 2.499 179.997 177.584 -0.143 0.000 1.181 206 A CA 1.874 53.790 52.037 -0.202 0.000 0.627 206 A CB -1.117 17.739 19.000 -0.239 0.000 0.818 206 A HN 0.932 nan 8.150 nan 0.000 0.445 207 Q N -0.779 118.938 119.800 -0.137 0.000 2.119 207 Q HA -0.184 4.157 4.340 0.001 0.000 0.201 207 Q C 1.968 177.895 176.000 -0.122 0.000 0.972 207 Q CA 1.519 57.260 55.803 -0.103 0.000 0.847 207 Q CB -0.182 28.506 28.738 -0.084 0.000 0.903 207 Q HN 0.779 nan 8.270 nan 0.000 0.433 208 E N 0.039 120.147 120.200 -0.154 0.000 2.106 208 E HA -0.139 4.212 4.350 0.001 0.000 0.192 208 E C 2.067 178.500 176.600 -0.277 0.000 0.984 208 E CA 1.011 57.297 56.400 -0.189 0.000 0.806 208 E CB 0.114 29.700 29.700 -0.190 0.000 0.750 208 E HN 0.104 nan 8.360 nan 0.000 0.458 209 V N 1.418 121.152 119.914 -0.300 0.000 2.343 209 V HA -0.287 3.834 4.120 0.001 0.000 0.247 209 V C 2.251 178.219 176.094 -0.209 0.000 1.051 209 V CA 1.751 63.822 62.300 -0.382 0.000 1.036 209 V CB -0.467 31.222 31.823 -0.223 0.000 0.654 209 V HN 0.274 nan 8.190 nan 0.000 0.451 210 Q N -0.059 119.667 119.800 -0.123 0.000 2.096 210 Q HA -0.172 4.169 4.340 0.001 0.000 0.204 210 Q C 2.384 178.345 176.000 -0.064 0.000 0.982 210 Q CA 1.801 57.567 55.803 -0.063 0.000 0.850 210 Q CB -0.555 28.156 28.738 -0.046 0.000 0.901 210 Q HN 0.726 nan 8.270 nan 0.000 0.422 211 G N 0.778 109.521 108.800 -0.094 0.000 2.402 211 G HA2 -0.205 3.755 3.960 0.001 0.000 0.216 211 G HA3 -0.205 3.755 3.960 0.001 0.000 0.216 211 G C 1.418 176.273 174.900 -0.075 0.000 1.162 211 G CA 0.445 45.499 45.100 -0.077 0.000 0.777 211 G HN 0.155 nan 8.290 nan 0.000 0.539 212 L N -0.169 120.968 121.223 -0.143 0.000 2.017 212 L HA -0.037 4.304 4.340 0.001 0.000 0.208 212 L C 3.105 180.004 176.870 0.047 0.000 1.073 212 L CA 1.106 55.881 54.840 -0.109 0.000 0.745 212 L CB -0.298 41.526 42.059 -0.392 0.000 0.894 212 L HN 0.220 nan 8.230 nan 0.000 0.432 213 M N -0.945 118.687 119.600 0.054 0.000 2.175 213 M HA -0.146 4.335 4.480 0.001 0.000 0.264 213 M C 2.469 178.829 176.300 0.100 0.000 1.063 213 M CA 1.624 57.000 55.300 0.127 0.000 1.119 213 M CB -0.463 32.204 32.600 0.113 0.000 1.377 213 M HN 0.312 nan 8.290 nan 0.000 0.415 214 A N 0.464 123.310 122.820 0.044 0.000 1.930 214 A HA -0.173 4.148 4.320 0.001 0.000 0.217 214 A C 2.149 179.743 177.584 0.016 0.000 1.175 214 A CA 1.706 53.757 52.037 0.023 0.000 0.627 214 A CB -0.662 18.340 19.000 0.004 0.000 0.815 214 A HN 0.470 nan 8.150 nan 0.000 0.443 215 R N -1.813 118.701 120.500 0.023 0.000 2.081 215 R HA -0.195 4.146 4.340 0.001 0.000 0.235 215 R C 2.040 178.347 176.300 0.011 0.000 1.131 215 R CA 1.879 57.984 56.100 0.008 0.000 0.960 215 R CB -0.578 29.727 30.300 0.008 0.000 0.856 215 R HN 0.598 nan 8.270 nan 0.000 0.436 216 Y N 0.940 121.203 120.300 -0.062 0.000 2.128 216 Y HA -0.240 4.310 4.550 0.001 0.000 0.284 216 Y C 1.851 177.680 175.900 -0.118 0.000 1.154 216 Y CA 1.679 59.727 58.100 -0.087 0.000 1.149 216 Y CB -0.110 38.302 38.460 -0.081 0.000 0.976 216 Y HN 0.037 nan 8.280 nan 0.000 0.505 217 I N 0.710 121.205 120.570 -0.125 0.000 2.286 217 I HA -0.234 3.937 4.170 0.001 0.000 0.248 217 I C 2.197 178.182 176.117 -0.220 0.000 1.115 217 I CA 1.405 62.548 61.300 -0.263 0.000 1.392 217 I CB -1.212 36.685 38.000 -0.172 0.000 1.065 217 I HN 0.363 nan 8.210 nan 0.000 0.418 218 E N 0.762 120.878 120.200 -0.139 0.000 2.077 218 E HA -0.155 4.195 4.350 0.001 0.000 0.193 218 E C 2.430 178.947 176.600 -0.138 0.000 0.989 218 E CA 0.953 57.289 56.400 -0.106 0.000 0.800 218 E CB -0.290 29.371 29.700 -0.066 0.000 0.746 218 E HN 0.483 nan 8.360 nan 0.000 0.452 219 L N 0.385 121.495 121.223 -0.188 0.000 2.093 219 L HA -0.131 4.210 4.340 0.001 0.000 0.208 219 L C 2.550 179.276 176.870 -0.241 0.000 1.085 219 L CA 0.621 55.342 54.840 -0.198 0.000 0.755 219 L CB -0.448 41.484 42.059 -0.212 0.000 0.904 219 L HN -0.018 nan 8.230 nan 0.000 0.435 220 V N 0.064 119.760 119.914 -0.363 0.000 2.358 220 V HA -0.307 3.814 4.120 0.001 0.000 0.246 220 V C 2.194 178.200 176.094 -0.146 0.000 1.047 220 V CA 2.136 64.263 62.300 -0.287 0.000 1.035 220 V CB -0.450 31.145 31.823 -0.381 0.000 0.658 220 V HN 0.471 nan 8.190 nan 0.000 0.452 221 D N 0.458 120.777 120.400 -0.135 0.000 2.123 221 D HA -0.168 4.473 4.640 0.001 0.000 0.196 221 D C 1.955 178.221 176.300 -0.057 0.000 0.992 221 D CA 1.879 55.836 54.000 -0.072 0.000 0.833 221 D CB -0.054 40.710 40.800 -0.060 0.000 0.954 221 D HN 0.393 nan 8.370 nan 0.000 0.455 222 V N -3.286 116.588 119.914 -0.068 0.000 3.129 222 V HA 0.343 4.463 4.120 0.001 0.000 0.259 222 V C 1.616 177.681 176.094 -0.047 0.000 1.116 222 V CA 0.822 63.092 62.300 -0.050 0.000 1.127 222 V CB -0.515 31.279 31.823 -0.048 0.000 0.742 222 V HN 0.339 nan 8.190 nan 0.000 0.474 223 G N 0.720 109.483 108.800 -0.062 0.000 2.171 223 G HA2 -0.248 3.712 3.960 0.001 0.000 0.238 223 G HA3 -0.248 3.712 3.960 0.001 0.000 0.238 223 G C -0.086 174.788 174.900 -0.045 0.000 1.039 223 G CA 0.336 45.408 45.100 -0.047 0.000 0.759 223 G HN 0.649 nan 8.290 nan 0.000 0.501 224 D N 0.419 120.781 120.400 -0.065 0.000 2.470 224 D HA 0.331 4.972 4.640 0.001 0.000 0.226 224 D C 1.949 178.211 176.300 -0.063 0.000 1.196 224 D CA -0.472 53.496 54.000 -0.053 0.000 0.979 224 D CB -0.277 40.489 40.800 -0.055 0.000 1.059 224 D HN 0.375 nan 8.370 nan 0.000 0.515 225 I N 1.854 122.403 120.570 -0.035 0.000 2.118 225 I HA -0.312 3.859 4.170 0.001 0.000 0.241 225 I C 2.117 178.220 176.117 -0.022 0.000 1.070 225 I CA 1.154 62.441 61.300 -0.022 0.000 1.327 225 I CB -0.044 37.974 38.000 0.030 0.000 1.034 225 I HN 0.367 nan 8.210 nan 0.000 0.405 226 E N 0.865 121.062 120.200 -0.005 0.000 2.110 226 E HA -0.219 4.131 4.350 0.001 0.000 0.193 226 E C 2.338 178.937 176.600 -0.000 0.000 0.988 226 E CA 1.307 57.711 56.400 0.006 0.000 0.804 226 E CB -0.215 29.490 29.700 0.009 0.000 0.745 226 E HN 0.553 nan 8.360 nan 0.000 0.458 227 A N 1.130 123.938 122.820 -0.020 0.000 1.930 227 A HA -0.148 4.173 4.320 0.001 0.000 0.217 227 A C 2.157 179.725 177.584 -0.026 0.000 1.175 227 A CA 0.933 52.957 52.037 -0.021 0.000 0.627 227 A CB -0.490 18.488 19.000 -0.036 0.000 0.815 227 A HN 0.122 nan 8.150 nan 0.000 0.443 228 I N -0.440 120.084 120.570 -0.077 0.000 2.179 228 I HA -0.213 3.957 4.170 0.001 0.000 0.242 228 I C 2.331 178.477 176.117 0.049 0.000 1.088 228 I CA 1.181 62.415 61.300 -0.111 0.000 1.357 228 I CB -0.379 37.383 38.000 -0.396 0.000 1.051 228 I HN 0.144 nan 8.210 nan 0.000 0.409 229 V N 0.497 120.437 119.914 0.045 0.000 2.392 229 V HA -0.318 3.802 4.120 0.001 0.000 0.249 229 V C 2.359 178.562 176.094 0.182 0.000 1.059 229 V CA 1.832 64.225 62.300 0.154 0.000 1.051 229 V CB -0.809 31.070 31.823 0.094 0.000 0.658 229 V HN 0.501 nan 8.190 nan 0.000 0.455 230 Q N -0.995 118.866 119.800 0.102 0.000 2.291 230 Q HA -0.115 4.225 4.340 0.001 0.000 0.206 230 Q C 2.169 178.222 176.000 0.089 0.000 0.976 230 Q CA 1.232 57.085 55.803 0.083 0.000 0.875 230 Q CB -0.196 28.569 28.738 0.045 0.000 0.927 230 Q HN 0.599 nan 8.270 nan 0.000 0.450 231 M N -0.614 119.036 119.600 0.084 0.000 2.394 231 M HA -0.049 4.431 4.480 0.001 0.000 0.264 231 M C -0.137 176.138 176.300 -0.043 0.000 1.073 231 M CA 0.716 56.028 55.300 0.019 0.000 1.111 231 M CB 0.232 32.819 32.600 -0.023 0.000 1.401 231 M HN 0.077 nan 8.290 nan 0.000 0.448 232 Y N 0.233 120.560 120.300 0.045 0.000 2.301 232 Y HA 0.418 4.968 4.550 0.001 0.000 0.325 232 Y C 0.622 176.543 175.900 0.036 0.000 1.203 232 Y CA -1.154 56.963 58.100 0.028 0.000 1.255 232 Y CB 0.607 39.093 38.460 0.044 0.000 1.232 232 Y HN 0.020 nan 8.280 nan 0.000 0.501 233 A N 1.624 124.566 122.820 0.204 0.000 2.425 233 A HA 0.079 4.399 4.320 0.001 0.000 0.249 233 A C 0.908 178.575 177.584 0.138 0.000 1.084 233 A CA -0.265 51.857 52.037 0.142 0.000 0.781 233 A CB -0.012 19.061 19.000 0.122 0.000 1.019 233 A HN 0.881 nan 8.150 nan 0.000 0.490 234 D N 1.053 121.510 120.400 0.095 0.000 2.389 234 D HA -0.162 4.479 4.640 0.001 0.000 0.221 234 D C 0.230 176.573 176.300 0.071 0.000 0.974 234 D CA 1.405 55.451 54.000 0.075 0.000 0.923 234 D CB -0.043 40.787 40.800 0.050 0.000 0.892 234 D HN 0.576 nan 8.370 nan 0.000 0.518 235 D N -0.852 119.597 120.400 0.082 0.000 2.571 235 D HA 0.326 4.966 4.640 0.001 0.000 0.239 235 D C 0.364 176.725 176.300 0.101 0.000 1.267 235 D CA -0.630 53.419 54.000 0.081 0.000 0.823 235 D CB -0.401 40.439 40.800 0.068 0.000 1.056 235 D HN 0.244 nan 8.370 nan 0.000 0.494 236 A N 0.674 123.560 122.820 0.109 0.000 2.386 236 A HA 0.565 4.885 4.320 0.001 0.000 0.246 236 A C 0.640 178.252 177.584 0.047 0.000 1.089 236 A CA 0.084 52.191 52.037 0.117 0.000 0.790 236 A CB 0.158 19.313 19.000 0.259 0.000 1.042 236 A HN 0.379 nan 8.150 nan 0.000 0.497 237 T N -1.812 112.746 114.554 0.007 0.000 2.861 237 T HA 0.620 4.971 4.350 0.001 0.000 0.287 237 T C -0.872 173.745 174.700 -0.140 0.000 1.003 237 T CA -0.653 61.358 62.100 -0.149 0.000 0.977 237 T CB 1.206 69.981 68.868 -0.155 0.000 0.996 237 T HN 0.686 nan 8.240 nan 0.000 0.448 238 V N 2.615 122.371 119.914 -0.263 0.000 2.540 238 V HA 0.521 4.641 4.120 0.001 0.000 0.302 238 V C -0.451 175.471 176.094 -0.286 0.000 1.035 238 V CA -0.771 61.393 62.300 -0.228 0.000 0.873 238 V CB 1.773 33.390 31.823 -0.343 0.000 0.992 238 V HN 1.017 nan 8.190 nan 0.000 0.428 239 E N 3.237 123.339 120.200 -0.163 0.000 2.207 239 E HA 0.481 4.832 4.350 0.001 0.000 0.250 239 E C -1.463 175.081 176.600 -0.094 0.000 0.890 239 E CA -0.382 55.920 56.400 -0.162 0.000 0.749 239 E CB 1.601 31.260 29.700 -0.068 0.000 1.193 239 E HN 0.617 nan 8.360 nan 0.000 0.423 240 D N 4.215 124.533 120.400 -0.137 0.000 2.470 240 D HA 0.179 4.819 4.640 0.001 0.000 0.233 240 D C -2.645 173.718 176.300 0.104 0.000 1.372 240 D CA -1.821 52.222 54.000 0.072 0.000 0.994 240 D CB 1.570 42.498 40.800 0.213 0.000 1.377 240 D HN 0.127 nan 8.370 nan 0.000 0.586 241 P HA 0.248 nan 4.420 nan 0.000 0.277 241 P C -0.009 177.102 177.300 -0.314 0.000 1.240 241 P CA -0.583 62.265 63.100 -0.420 0.000 0.798 241 P CB 0.639 31.604 31.700 -1.226 0.000 0.979 242 F N 1.599 121.269 119.950 -0.467 0.000 2.608 242 F HA 0.294 4.821 4.527 0.001 0.000 0.380 242 F C 1.477 177.056 175.800 -0.369 0.000 1.083 242 F CA 2.249 59.964 58.000 -0.476 0.000 1.266 242 F CB -0.138 38.351 39.000 -0.852 0.000 1.076 242 F HN 0.735 nan 8.300 nan 0.000 0.574 243 G N 3.348 111.618 108.800 -0.884 0.000 2.316 243 G HA2 -0.153 3.807 3.960 0.001 0.000 0.203 243 G HA3 -0.153 3.807 3.960 0.001 0.000 0.203 243 G C 0.071 174.720 174.900 -0.418 0.000 0.999 243 G CA -0.284 44.449 45.100 -0.611 0.000 0.649 243 G HN 0.609 nan 8.290 nan 0.000 0.489 244 Q N 0.803 120.380 119.800 -0.372 0.000 2.199 244 Q HA 0.537 4.877 4.340 0.001 0.000 0.232 244 Q C -2.397 173.453 176.000 -0.249 0.000 0.969 244 Q CA -1.592 54.053 55.803 -0.263 0.000 0.925 244 Q CB 0.566 29.174 28.738 -0.218 0.000 1.198 244 Q HN 0.195 nan 8.270 nan 0.000 0.494 245 P HA 0.150 nan 4.420 nan 0.000 0.268 245 P C -2.327 174.853 177.300 -0.201 0.000 1.205 245 P CA -0.704 62.301 63.100 -0.158 0.000 0.771 245 P CB -0.226 31.411 31.700 -0.105 0.000 0.858 246 P HA 0.216 nan 4.420 nan 0.000 0.274 246 P C -0.508 176.551 177.300 -0.401 0.000 1.237 246 P CA 0.032 62.920 63.100 -0.354 0.000 0.793 246 P CB 0.484 31.918 31.700 -0.444 0.000 0.977 247 I N 2.210 122.492 120.570 -0.480 0.000 2.336 247 I HA 0.255 4.426 4.170 0.001 0.000 0.292 247 I C 0.353 176.216 176.117 -0.423 0.000 0.991 247 I CA -0.519 60.550 61.300 -0.385 0.000 1.227 247 I CB 0.654 38.373 38.000 -0.468 0.000 1.366 247 I HN 0.265 nan 8.210 nan 0.000 0.466 248 H N 4.727 123.732 119.070 -0.109 0.000 2.481 248 H HA 0.541 5.097 4.556 0.001 0.000 0.333 248 H C 0.351 175.645 175.328 -0.056 0.000 1.066 248 H CA -0.162 55.841 56.048 -0.074 0.000 1.209 248 H CB 1.864 31.595 29.762 -0.052 0.000 1.445 248 H HN 0.886 nan 8.280 nan 0.000 0.488 249 G N 2.154 110.995 108.800 0.068 0.000 2.712 249 G HA2 -0.242 3.718 3.960 0.001 0.000 0.686 249 G HA3 -0.242 3.718 3.960 0.001 0.000 0.686 249 G C 0.799 175.704 174.900 0.007 0.000 1.321 249 G CA 0.028 45.154 45.100 0.043 0.000 0.813 249 G HN 0.708 nan 8.290 nan 0.000 0.599 250 R N 0.110 120.626 120.500 0.027 0.000 2.094 250 R HA -0.167 4.174 4.340 0.001 0.000 0.239 250 R C 2.392 178.713 176.300 0.035 0.000 1.137 250 R CA 2.249 58.369 56.100 0.033 0.000 0.943 250 R CB -0.303 30.028 30.300 0.052 0.000 0.850 250 R HN 0.657 nan 8.270 nan 0.000 0.433 251 E N 0.213 120.434 120.200 0.036 0.000 2.058 251 E HA -0.225 4.126 4.350 0.001 0.000 0.194 251 E C 1.910 178.537 176.600 0.045 0.000 0.997 251 E CA 1.488 57.912 56.400 0.040 0.000 0.801 251 E CB 0.008 29.728 29.700 0.033 0.000 0.746 251 E HN 0.415 nan 8.360 nan 0.000 0.450 252 Q N 0.002 119.821 119.800 0.032 0.000 2.119 252 Q HA -0.052 4.288 4.340 0.001 0.000 0.201 252 Q C 2.497 178.522 176.000 0.042 0.000 0.972 252 Q CA 0.732 56.553 55.803 0.029 0.000 0.847 252 Q CB -0.149 28.592 28.738 0.004 0.000 0.903 252 Q HN 0.431 nan 8.270 nan 0.000 0.433 253 I N 0.562 121.139 120.570 0.012 0.000 2.315 253 I HA -0.236 3.934 4.170 0.001 0.000 0.248 253 I C 2.344 178.602 176.117 0.235 0.000 1.117 253 I CA 0.904 62.228 61.300 0.039 0.000 1.404 253 I CB -0.379 37.530 38.000 -0.151 0.000 1.071 253 I HN 0.049 nan 8.210 nan 0.000 0.419 254 A N 0.857 123.775 122.820 0.163 0.000 1.902 254 A HA -0.180 4.141 4.320 0.001 0.000 0.217 254 A C 2.550 180.238 177.584 0.173 0.000 1.181 254 A CA 1.894 54.038 52.037 0.178 0.000 0.623 254 A CB -0.828 18.235 19.000 0.105 0.000 0.818 254 A HN 0.424 nan 8.150 nan 0.000 0.443 255 A N -1.314 121.586 122.820 0.133 0.000 1.933 255 A HA -0.035 4.285 4.320 0.001 0.000 0.218 255 A C 2.027 179.683 177.584 0.120 0.000 1.175 255 A CA 1.612 53.712 52.037 0.105 0.000 0.628 255 A CB -0.692 18.358 19.000 0.084 0.000 0.814 255 A HN 0.672 nan 8.150 nan 0.000 0.444 256 F N -0.617 119.319 119.950 -0.022 0.000 2.102 256 F HA -0.179 4.349 4.527 0.001 0.000 0.298 256 F C 2.082 177.798 175.800 -0.139 0.000 1.105 256 F CA 1.707 59.640 58.000 -0.112 0.000 1.239 256 F CB -0.537 38.336 39.000 -0.213 0.000 0.991 256 F HN 0.311 nan 8.300 nan 0.000 0.474 257 Y N -0.146 120.149 120.300 -0.009 0.000 2.314 257 Y HA -0.123 4.428 4.550 0.002 0.000 0.293 257 Y C 2.721 178.559 175.900 -0.104 0.000 1.129 257 Y CA 1.590 59.629 58.100 -0.101 0.000 1.201 257 Y CB -0.495 37.991 38.460 0.045 0.000 0.999 257 Y HN -0.006 nan 8.280 nan 0.000 0.541 258 R N 0.504 121.055 120.500 0.085 0.000 2.092 258 R HA -0.218 4.123 4.340 0.001 0.000 0.231 258 R C 2.312 178.598 176.300 -0.023 0.000 1.119 258 R CA 1.704 57.827 56.100 0.038 0.000 0.970 258 R CB -0.226 30.102 30.300 0.046 0.000 0.864 258 R HN 0.404 nan 8.270 nan 0.000 0.440 259 Q N -0.893 118.865 119.800 -0.070 0.000 2.079 259 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 259 Q C 1.756 177.668 176.000 -0.146 0.000 0.974 259 Q CA 1.749 57.495 55.803 -0.095 0.000 0.840 259 Q CB -0.130 28.549 28.738 -0.098 0.000 0.898 259 Q HN 0.503 nan 8.270 nan 0.000 0.430 260 G N 0.074 108.717 108.800 -0.261 0.000 2.453 260 G HA2 -0.049 3.911 3.960 0.001 0.000 0.215 260 G HA3 -0.049 3.911 3.960 0.001 0.000 0.215 260 G C 1.163 175.988 174.900 -0.125 0.000 1.147 260 G CA 0.327 45.274 45.100 -0.255 0.000 0.802 260 G HN 0.313 nan 8.290 nan 0.000 0.535 261 L N 0.046 121.229 121.223 -0.067 0.000 2.701 261 L HA 0.290 4.631 4.340 0.001 0.000 0.238 261 L C 2.543 179.406 176.870 -0.012 0.000 1.106 261 L CA 0.433 55.261 54.840 -0.019 0.000 0.898 261 L CB 0.462 42.535 42.059 0.024 0.000 1.188 261 L HN 0.205 nan 8.230 nan 0.000 0.508 262 G N 0.144 108.937 108.800 -0.012 0.000 2.848 262 G HA2 0.163 4.124 3.960 0.001 0.000 0.208 262 G HA3 0.163 4.124 3.960 0.001 0.000 0.208 262 G C 0.888 175.784 174.900 -0.006 0.000 1.152 262 G CA 0.615 45.713 45.100 -0.004 0.000 0.789 262 G HN 0.392 nan 8.290 nan 0.000 0.531 263 G N 0.122 108.916 108.800 -0.011 0.000 3.434 263 G HA2 0.475 4.436 3.960 0.001 0.000 0.192 263 G HA3 0.475 4.436 3.960 0.001 0.000 0.192 263 G C 0.792 175.692 174.900 -0.001 0.000 1.704 263 G CA 0.120 45.218 45.100 -0.004 0.000 0.936 263 G HN 0.421 nan 8.290 nan 0.000 0.623 264 G N -0.397 108.406 108.800 0.004 0.000 2.664 264 G HA2 0.394 4.354 3.960 0.001 0.000 0.242 264 G HA3 0.394 4.354 3.960 0.001 0.000 0.242 264 G C -0.415 174.486 174.900 0.002 0.000 1.225 264 G CA -0.287 44.817 45.100 0.008 0.000 0.849 264 G HN 0.329 nan 8.290 nan 0.000 0.581 265 K N -0.608 119.794 120.400 0.003 0.000 2.472 265 K HA 0.322 4.643 4.320 0.001 0.000 0.280 265 K C -0.079 176.519 176.600 -0.002 0.000 1.028 265 K CA 0.240 56.526 56.287 -0.000 0.000 1.045 265 K CB 0.878 33.379 32.500 0.002 0.000 0.902 265 K HN 0.151 nan 8.250 nan 0.000 0.478 266 V N 4.407 124.316 119.914 -0.008 0.000 2.656 266 V HA 0.500 4.621 4.120 0.001 0.000 0.307 266 V C -0.068 176.021 176.094 -0.009 0.000 1.051 266 V CA -0.967 61.326 62.300 -0.011 0.000 0.893 266 V CB 1.969 33.780 31.823 -0.020 0.000 0.999 266 V HN 0.659 nan 8.190 nan 0.000 0.426 267 R N 2.093 122.592 120.500 -0.002 0.000 2.854 267 R HA 0.933 5.273 4.340 0.001 0.000 0.271 267 R C -0.931 175.383 176.300 0.024 0.000 0.996 267 R CA -0.785 55.317 56.100 0.003 0.000 0.961 267 R CB 2.501 32.804 30.300 0.006 0.000 1.182 267 R HN 0.825 nan 8.270 nan 0.000 0.479 268 A N 0.746 123.583 122.820 0.028 0.000 2.488 268 A HA 0.660 4.981 4.320 0.001 0.000 0.298 268 A C -1.099 176.522 177.584 0.061 0.000 1.044 268 A CA -0.739 51.347 52.037 0.082 0.000 0.693 268 A CB 1.132 20.169 19.000 0.061 0.000 1.272 268 A HN 0.943 nan 8.150 nan 0.000 0.402 269 C N 1.062 120.437 119.300 0.125 0.000 2.985 269 C HA 0.752 5.213 4.460 0.001 0.000 0.332 269 C C -0.548 174.536 174.990 0.156 0.000 1.164 269 C CA -0.986 58.087 59.018 0.091 0.000 1.347 269 C CB -0.225 27.552 27.740 0.062 0.000 1.764 269 C HN 0.955 nan 8.230 nan 0.000 0.489 270 L N 2.933 124.224 121.223 0.113 0.000 2.490 270 L HA 0.322 4.662 4.340 0.001 0.000 0.274 270 L C 1.594 178.537 176.870 0.122 0.000 1.201 270 L CA 0.816 55.743 54.840 0.146 0.000 0.869 270 L CB 1.254 43.366 42.059 0.088 0.000 1.123 270 L HN 1.036 nan 8.230 nan 0.000 0.484 271 T N -1.762 112.871 114.554 0.132 0.000 3.132 271 T HA 0.473 4.824 4.350 0.001 0.000 0.274 271 T C 0.323 175.064 174.700 0.067 0.000 1.011 271 T CA 0.035 62.185 62.100 0.084 0.000 0.899 271 T CB 0.439 69.350 68.868 0.072 0.000 1.089 271 T HN 0.775 nan 8.240 nan 0.000 0.543 272 G N 1.791 110.637 108.800 0.076 0.000 2.466 272 G HA2 0.571 4.532 3.960 0.001 0.000 0.291 272 G HA3 0.571 4.532 3.960 0.001 0.000 0.291 272 G C -3.343 171.594 174.900 0.061 0.000 1.460 272 G CA -1.113 44.022 45.100 0.058 0.000 0.791 272 G HN 0.021 nan 8.290 nan 0.000 0.505 273 P HA 0.360 nan 4.420 nan 0.000 0.272 273 P C 0.042 177.372 177.300 0.050 0.000 1.230 273 P CA -0.199 62.926 63.100 0.041 0.000 0.788 273 P CB 1.394 33.111 31.700 0.028 0.000 0.949 274 V N 3.519 123.460 119.914 0.045 0.000 2.555 274 V HA 0.102 4.222 4.120 0.001 0.000 0.286 274 V C 0.994 177.111 176.094 0.038 0.000 1.044 274 V CA 0.122 62.452 62.300 0.050 0.000 1.026 274 V CB -0.172 31.674 31.823 0.039 0.000 0.981 274 V HN 0.475 nan 8.190 nan 0.000 0.480 275 R N 3.651 124.177 120.500 0.044 0.000 2.207 275 R HA 0.682 5.023 4.340 0.001 0.000 0.334 275 R C -0.128 176.196 176.300 0.039 0.000 1.013 275 R CA 0.082 56.204 56.100 0.035 0.000 0.858 275 R CB 1.316 31.634 30.300 0.029 0.000 1.094 275 R HN 0.883 nan 8.270 nan 0.000 0.457 276 A N 1.795 124.636 122.820 0.035 0.000 2.350 276 A HA 0.664 4.985 4.320 0.001 0.000 0.324 276 A C -0.257 177.365 177.584 0.064 0.000 1.118 276 A CA -0.627 51.431 52.037 0.035 0.000 0.783 276 A CB 1.175 20.172 19.000 -0.005 0.000 1.236 276 A HN 0.765 nan 8.150 nan 0.000 0.457 277 S N 0.463 116.208 115.700 0.075 0.000 2.745 277 S HA 0.442 4.912 4.470 0.001 0.000 0.292 277 S C 0.271 174.964 174.600 0.155 0.000 1.127 277 S CA -0.509 57.769 58.200 0.130 0.000 1.007 277 S CB 0.508 63.763 63.200 0.093 0.000 1.165 277 S HN 0.712 nan 8.310 nan 0.000 0.544 278 H N 0.463 119.534 119.070 0.002 0.000 2.517 278 H HA 0.234 4.791 4.556 0.001 0.000 0.282 278 H C 0.306 175.636 175.328 0.003 0.000 1.023 278 H CA 0.237 56.284 56.048 -0.002 0.000 1.169 278 H CB -0.098 29.661 29.762 -0.005 0.000 1.454 278 H HN 0.800 nan 8.280 nan 0.000 0.556 279 N N -0.975 117.785 118.700 0.100 0.000 2.480 279 N HA 0.154 4.894 4.740 0.001 0.000 0.281 279 N C 0.741 176.288 175.510 0.062 0.000 1.381 279 N CA 0.046 53.136 53.050 0.067 0.000 0.903 279 N CB 1.111 39.636 38.487 0.062 0.000 1.274 279 N HN 0.090 nan 8.380 nan 0.000 0.505 280 G N 0.132 108.962 108.800 0.050 0.000 2.160 280 G HA2 -0.285 3.675 3.960 0.001 0.000 0.251 280 G HA3 -0.285 3.675 3.960 0.001 0.000 0.251 280 G C -0.044 174.969 174.900 0.189 0.000 1.008 280 G CA 0.234 45.389 45.100 0.091 0.000 0.724 280 G HN 0.506 nan 8.290 nan 0.000 0.514 281 C N -0.860 118.521 119.300 0.135 0.000 2.562 281 C HA 1.035 5.496 4.460 0.001 0.000 0.332 281 C C 0.800 175.867 174.990 0.128 0.000 1.201 281 C CA 0.157 59.263 59.018 0.148 0.000 1.803 281 C CB 1.513 29.305 27.740 0.087 0.000 2.328 281 C HN 1.283 nan 8.230 nan 0.000 0.500 282 G N -0.212 108.668 108.800 0.134 0.000 2.623 282 G HA2 0.827 4.787 3.960 0.001 0.000 0.290 282 G HA3 0.827 4.787 3.960 0.001 0.000 0.290 282 G C -1.948 173.005 174.900 0.087 0.000 1.437 282 G CA 0.005 45.168 45.100 0.104 0.000 0.798 282 G HN 1.255 nan 8.290 nan 0.000 0.488 283 A N 0.311 123.174 122.820 0.073 0.000 2.486 283 A HA 0.906 5.226 4.320 0.001 0.000 0.300 283 A C -0.424 177.217 177.584 0.096 0.000 1.048 283 A CA -0.458 51.624 52.037 0.075 0.000 0.696 283 A CB 1.570 20.587 19.000 0.029 0.000 1.278 283 A HN 1.815 nan 8.150 nan 0.000 0.405 284 M N 1.481 121.171 119.600 0.150 0.000 2.470 284 M HA 0.760 5.240 4.480 0.001 0.000 0.285 284 M C -3.200 173.273 176.300 0.288 0.000 1.213 284 M CA -1.792 53.619 55.300 0.185 0.000 0.901 284 M CB 3.010 35.716 32.600 0.176 0.000 1.718 284 M HN 0.333 nan 8.290 nan 0.000 0.469 285 P HA 0.622 nan 4.420 nan 0.000 0.301 285 P C -1.811 175.688 177.300 0.331 0.000 1.337 285 P CA -0.193 63.033 63.100 0.210 0.000 0.889 285 P CB 0.985 32.746 31.700 0.101 0.000 1.050 286 F N 0.037 120.026 119.950 0.065 0.000 2.745 286 F HA 0.753 5.281 4.527 0.002 0.000 0.316 286 F C -1.183 174.636 175.800 0.032 0.000 1.155 286 F CA -1.476 56.556 58.000 0.053 0.000 0.937 286 F CB 1.831 40.875 39.000 0.074 0.000 1.361 286 F HN 0.211 nan 8.300 nan 0.000 0.472 287 R N 1.507 122.102 120.500 0.159 0.000 2.621 287 R HA 0.806 5.147 4.340 0.001 0.000 0.292 287 R C -2.275 174.087 176.300 0.102 0.000 0.969 287 R CA -0.779 55.330 56.100 0.015 0.000 0.887 287 R CB 2.302 32.614 30.300 0.021 0.000 1.180 287 R HN 0.738 nan 8.270 nan 0.000 0.450 288 V N 3.516 123.426 119.914 -0.006 0.000 2.495 288 V HA 0.378 4.499 4.120 0.001 0.000 0.298 288 V C -0.497 175.574 176.094 -0.038 0.000 1.031 288 V CA -0.717 61.591 62.300 0.014 0.000 0.871 288 V CB 1.782 33.581 31.823 -0.040 0.000 0.988 288 V HN 0.820 nan 8.190 nan 0.000 0.432 289 E N 5.950 126.142 120.200 -0.013 0.000 2.195 289 E HA 0.811 5.162 4.350 0.001 0.000 0.271 289 E C -0.622 175.967 176.600 -0.018 0.000 0.923 289 E CA -0.621 55.769 56.400 -0.016 0.000 0.790 289 E CB 2.377 32.078 29.700 0.002 0.000 1.155 289 E HN 0.721 nan 8.360 nan 0.000 0.402 290 M N -0.986 118.607 119.600 -0.011 0.000 2.949 290 M HA 0.486 4.967 4.480 0.001 0.000 0.270 290 M C -1.830 174.496 176.300 0.043 0.000 1.221 290 M CA -0.991 54.311 55.300 0.003 0.000 0.818 290 M CB 1.403 33.988 32.600 -0.026 0.000 1.635 290 M HN 0.206 nan 8.290 nan 0.000 0.492 291 V N 1.664 121.617 119.914 0.065 0.000 2.357 291 V HA 0.381 4.501 4.120 0.001 0.000 0.284 291 V C -1.657 174.545 176.094 0.180 0.000 1.018 291 V CA -0.027 62.333 62.300 0.099 0.000 0.841 291 V CB 1.322 33.180 31.823 0.058 0.000 0.991 291 V HN 0.820 nan 8.190 nan 0.000 0.437 292 W N 6.960 128.250 121.300 -0.016 0.000 2.298 292 W HA 0.465 5.126 4.660 0.001 0.000 0.327 292 W C 0.633 177.149 176.519 -0.006 0.000 0.988 292 W CA -1.225 56.113 57.345 -0.012 0.000 1.448 292 W CB -0.012 29.442 29.460 -0.010 0.000 1.243 292 W HN 0.774 nan 8.180 nan 0.000 0.388 293 N N 4.332 123.010 118.700 -0.038 0.000 2.705 293 N HA -0.214 4.527 4.740 0.001 0.000 0.255 293 N C 1.054 176.474 175.510 -0.150 0.000 1.008 293 N CA 2.130 55.078 53.050 -0.168 0.000 0.742 293 N CB -1.187 37.079 38.487 -0.369 0.000 0.906 293 N HN 1.122 nan 8.380 nan 0.000 0.541 294 G N -1.270 107.495 108.800 -0.058 0.000 2.268 294 G HA2 -0.317 3.643 3.960 0.001 0.000 0.240 294 G HA3 -0.317 3.643 3.960 0.001 0.000 0.240 294 G C -0.141 174.744 174.900 -0.024 0.000 1.010 294 G CA 0.215 45.289 45.100 -0.044 0.000 0.618 294 G HN 0.425 nan 8.290 nan 0.000 0.516 295 Q N 1.818 121.607 119.800 -0.019 0.000 2.294 295 Q HA 0.374 4.715 4.340 0.001 0.000 0.257 295 Q C -2.393 173.664 176.000 0.095 0.000 0.955 295 Q CA -1.700 54.123 55.803 0.034 0.000 0.936 295 Q CB 1.889 30.654 28.738 0.045 0.000 1.188 295 Q HN 0.399 nan 8.270 nan 0.000 0.420 296 P HA 0.165 nan 4.420 nan 0.000 0.276 296 P C -0.641 176.705 177.300 0.076 0.000 1.253 296 P CA -0.112 63.025 63.100 0.062 0.000 0.766 296 P CB 0.682 32.404 31.700 0.037 0.000 0.845 297 C N 3.035 122.379 119.300 0.074 0.000 2.848 297 C HA 0.899 5.360 4.460 0.001 0.000 0.317 297 C C 0.131 175.125 174.990 0.006 0.000 1.260 297 C CA -0.293 58.759 59.018 0.056 0.000 1.656 297 C CB 1.928 29.716 27.740 0.080 0.000 2.174 297 C HN 0.663 nan 8.230 nan 0.000 0.479 298 A N 1.101 123.912 122.820 -0.015 0.000 2.393 298 A HA 0.852 5.172 4.320 0.001 0.000 0.306 298 A C -1.628 175.907 177.584 -0.081 0.000 1.050 298 A CA -0.301 51.712 52.037 -0.041 0.000 0.724 298 A CB 1.214 20.203 19.000 -0.019 0.000 1.248 298 A HN 0.879 nan 8.150 nan 0.000 0.424 299 L N 1.903 123.046 121.223 -0.134 0.000 2.376 299 L HA 0.550 4.891 4.340 0.001 0.000 0.275 299 L C -1.446 175.295 176.870 -0.215 0.000 0.987 299 L CA -0.236 54.483 54.840 -0.202 0.000 0.828 299 L CB 1.854 43.693 42.059 -0.368 0.000 1.249 299 L HN 0.639 nan 8.230 nan 0.000 0.409 300 D N 4.559 124.866 120.400 -0.155 0.000 2.277 300 D HA 0.516 5.156 4.640 0.001 0.000 0.249 300 D C -0.627 175.546 176.300 -0.212 0.000 1.134 300 D CA 0.131 54.032 54.000 -0.165 0.000 0.863 300 D CB 2.139 42.896 40.800 -0.071 0.000 1.143 300 D HN 0.296 nan 8.370 nan 0.000 0.458 301 V N 2.670 122.323 119.914 -0.435 0.000 3.007 301 V HA 0.510 4.631 4.120 0.001 0.000 0.311 301 V C -0.063 175.790 176.094 -0.401 0.000 1.120 301 V CA -0.846 61.177 62.300 -0.461 0.000 0.980 301 V CB 2.629 33.896 31.823 -0.927 0.000 1.033 301 V HN 0.390 nan 8.190 nan 0.000 0.429 302 I N 2.013 122.575 120.570 -0.014 0.000 2.447 302 I HA 0.451 4.622 4.170 0.001 0.000 0.287 302 I C -1.369 174.959 176.117 0.352 0.000 1.023 302 I CA -0.358 61.036 61.300 0.157 0.000 1.083 302 I CB 2.082 40.136 38.000 0.091 0.000 1.245 302 I HN 0.566 nan 8.210 nan 0.000 0.434 303 D N 5.535 126.220 120.400 0.474 0.000 2.168 303 D HA 0.472 5.113 4.640 0.001 0.000 0.246 303 D C -0.675 175.765 176.300 0.234 0.000 1.050 303 D CA -0.093 54.146 54.000 0.398 0.000 0.857 303 D CB 2.586 43.623 40.800 0.395 0.000 1.169 303 D HN -0.005 nan 8.370 nan 0.000 0.453 304 V N 3.564 123.593 119.914 0.191 0.000 2.448 304 V HA 0.514 4.634 4.120 0.001 0.000 0.295 304 V C 0.029 176.146 176.094 0.038 0.000 1.025 304 V CA -0.520 61.845 62.300 0.109 0.000 0.859 304 V CB 1.381 33.277 31.823 0.121 0.000 0.988 304 V HN 0.445 nan 8.190 nan 0.000 0.431 305 M N 4.555 124.152 119.600 -0.005 0.000 2.518 305 M HA 0.626 5.107 4.480 0.001 0.000 0.300 305 M C -0.672 175.566 176.300 -0.104 0.000 1.175 305 M CA -0.618 54.598 55.300 -0.141 0.000 0.890 305 M CB 3.033 35.444 32.600 -0.315 0.000 1.710 305 M HN 0.561 nan 8.290 nan 0.000 0.453 306 R N 1.587 121.964 120.500 -0.206 0.000 2.480 306 R HA 0.679 5.019 4.340 0.001 0.000 0.306 306 R C -1.985 174.171 176.300 -0.241 0.000 0.958 306 R CA -0.317 55.733 56.100 -0.083 0.000 0.861 306 R CB 1.295 31.581 30.300 -0.023 0.000 1.171 306 R HN 0.521 nan 8.270 nan 0.000 0.445 307 F N 2.151 122.086 119.950 -0.025 0.000 2.432 307 F HA 0.274 4.802 4.527 0.001 0.000 0.329 307 F C 0.613 176.406 175.800 -0.013 0.000 1.076 307 F CA -0.364 57.619 58.000 -0.028 0.000 1.018 307 F CB 1.248 40.223 39.000 -0.042 0.000 1.201 307 F HN 0.622 nan 8.300 nan 0.000 0.489 308 D N -0.476 120.027 120.400 0.172 0.000 2.529 308 D HA 0.133 4.773 4.640 0.001 0.000 0.273 308 D C 0.624 176.953 176.300 0.049 0.000 1.197 308 D CA -0.545 53.510 54.000 0.091 0.000 1.070 308 D CB 0.085 40.939 40.800 0.089 0.000 1.134 308 D HN 0.721 nan 8.370 nan 0.000 0.590 309 E N -1.546 118.611 120.200 -0.071 0.000 2.409 309 E HA -0.206 4.145 4.350 0.001 0.000 0.198 309 E C 0.668 177.127 176.600 -0.235 0.000 1.024 309 E CA 0.879 57.172 56.400 -0.178 0.000 0.861 309 E CB -0.404 29.131 29.700 -0.276 0.000 0.788 309 E HN 0.421 nan 8.360 nan 0.000 0.521 310 H N -0.144 118.956 119.070 0.050 0.000 2.549 310 H HA 0.218 4.774 4.556 0.000 0.000 0.279 310 H C 1.225 176.585 175.328 0.052 0.000 1.018 310 H CA 0.494 56.568 56.048 0.043 0.000 1.175 310 H CB 1.144 30.932 29.762 0.044 0.000 1.485 310 H HN 0.424 nan 8.280 nan 0.000 0.543 311 G N 1.652 110.542 108.800 0.150 0.000 2.143 311 G HA2 -0.294 3.667 3.960 0.001 0.000 0.248 311 G HA3 -0.294 3.667 3.960 0.001 0.000 0.248 311 G C 0.291 175.347 174.900 0.260 0.000 0.991 311 G CA -0.062 45.118 45.100 0.134 0.000 0.689 311 G HN 0.326 nan 8.290 nan 0.000 0.522 312 R N -0.703 119.957 120.500 0.266 0.000 2.598 312 R HA 0.631 4.972 4.340 0.001 0.000 0.279 312 R C 0.585 176.934 176.300 0.081 0.000 0.984 312 R CA -1.029 55.188 56.100 0.196 0.000 0.999 312 R CB 1.195 31.576 30.300 0.135 0.000 1.114 312 R HN 0.230 nan 8.270 nan 0.000 0.493 313 I N 2.504 122.949 120.570 -0.210 0.000 2.517 313 I HA -0.091 4.080 4.170 0.001 0.000 0.285 313 I C 1.302 177.298 176.117 -0.202 0.000 1.106 313 I CA 0.325 61.270 61.300 -0.592 0.000 1.402 313 I CB 0.931 38.361 38.000 -0.950 0.000 1.399 313 I HN 0.568 nan 8.210 nan 0.000 0.535 314 Q N 4.439 124.129 119.800 -0.182 0.000 2.226 314 Q HA 0.034 4.375 4.340 0.001 0.000 0.199 314 Q C 0.398 176.399 176.000 0.001 0.000 0.945 314 Q CA 0.934 56.723 55.803 -0.024 0.000 0.861 314 Q CB 0.542 29.275 28.738 -0.008 0.000 0.953 314 Q HN 0.819 nan 8.270 nan 0.000 0.490 315 T N -1.923 112.591 114.554 -0.066 0.000 2.933 315 T HA 0.618 4.969 4.350 0.001 0.000 0.305 315 T C -0.724 173.946 174.700 -0.051 0.000 1.092 315 T CA -0.847 61.242 62.100 -0.018 0.000 1.008 315 T CB 1.481 70.346 68.868 -0.004 0.000 1.102 315 T HN 0.095 nan 8.240 nan 0.000 0.469 316 M N 2.402 122.017 119.600 0.026 0.000 2.326 316 M HA 0.453 4.933 4.480 0.001 0.000 0.292 316 M C -1.976 174.358 176.300 0.056 0.000 1.081 316 M CA -0.339 54.979 55.300 0.030 0.000 0.919 316 M CB 2.187 34.860 32.600 0.123 0.000 1.634 316 M HN 0.968 nan 8.290 nan 0.000 0.451 317 Q N 2.781 122.624 119.800 0.072 0.000 2.292 317 Q HA 0.729 5.069 4.340 0.001 0.000 0.270 317 Q C -1.024 175.033 176.000 0.095 0.000 1.024 317 Q CA -0.583 55.254 55.803 0.055 0.000 0.768 317 Q CB 2.367 31.096 28.738 -0.015 0.000 1.250 317 Q HN 0.768 nan 8.270 nan 0.000 0.447 318 A N 2.966 125.854 122.820 0.114 0.000 2.256 318 A HA 0.536 4.856 4.320 0.001 0.000 0.317 318 A C -1.413 176.272 177.584 0.167 0.000 1.318 318 A CA -0.359 51.853 52.037 0.291 0.000 0.894 318 A CB 0.137 19.427 19.000 0.483 0.000 1.165 318 A HN 0.641 nan 8.150 nan 0.000 0.525 319 Y N 4.003 124.425 120.300 0.204 0.000 2.383 319 Y HA 0.521 5.072 4.550 0.001 0.000 0.344 319 Y C 0.317 176.358 175.900 0.235 0.000 0.986 319 Y CA 0.262 58.434 58.100 0.118 0.000 1.175 319 Y CB 0.554 39.024 38.460 0.016 0.000 1.152 319 Y HN 0.763 nan 8.280 nan 0.000 0.511 320 W N 1.257 122.620 121.300 0.105 0.000 3.235 320 W HA 0.526 5.186 4.660 0.001 0.000 0.318 320 W C -1.799 174.732 176.519 0.019 0.000 1.124 320 W CA -0.772 56.594 57.345 0.035 0.000 1.110 320 W CB 0.529 29.975 29.460 -0.023 0.000 1.415 320 W HN 0.557 nan 8.180 nan 0.000 0.563 321 S N -0.438 115.406 115.700 0.240 0.000 2.727 321 S HA 0.362 4.833 4.470 0.001 0.000 0.278 321 S C 0.142 174.903 174.600 0.270 0.000 1.186 321 S CA -0.326 57.889 58.200 0.026 0.000 0.836 321 S CB 2.274 65.425 63.200 -0.080 0.000 1.186 321 S HN 0.400 nan 8.310 nan 0.000 0.499 322 E N 0.917 121.199 120.200 0.136 0.000 2.209 322 E HA -0.084 4.266 4.350 0.001 0.000 0.196 322 E C 1.924 178.573 176.600 0.083 0.000 0.993 322 E CA 1.512 57.978 56.400 0.109 0.000 0.819 322 E CB -0.817 28.910 29.700 0.045 0.000 0.745 322 E HN 0.699 nan 8.360 nan 0.000 0.477 323 V N -1.312 118.648 119.914 0.076 0.000 2.867 323 V HA -0.177 3.944 4.120 0.001 0.000 0.260 323 V C 0.951 177.083 176.094 0.064 0.000 1.099 323 V CA 1.839 64.174 62.300 0.059 0.000 1.122 323 V CB -0.607 31.245 31.823 0.049 0.000 0.708 323 V HN 0.130 nan 8.190 nan 0.000 0.490 324 N N 0.246 119.002 118.700 0.094 0.000 2.280 324 N HA 0.325 5.066 4.740 0.001 0.000 0.192 324 N C 0.022 175.546 175.510 0.024 0.000 1.109 324 N CA -0.173 52.919 53.050 0.071 0.000 0.855 324 N CB 0.483 39.040 38.487 0.117 0.000 0.974 324 N HN 0.482 nan 8.380 nan 0.000 0.482 325 L N 0.807 122.044 121.223 0.023 0.000 2.360 325 L HA 0.599 4.940 4.340 0.001 0.000 0.271 325 L C -0.259 176.614 176.870 0.005 0.000 1.057 325 L CA -0.376 54.450 54.840 -0.023 0.000 0.803 325 L CB 1.247 43.271 42.059 -0.058 0.000 1.207 325 L HN 0.055 nan 8.230 nan 0.000 0.445 326 S N 1.873 117.578 115.700 0.008 0.000 2.558 326 S HA 0.493 4.964 4.470 0.001 0.000 0.277 326 S C -1.219 173.412 174.600 0.051 0.000 1.143 326 S CA -0.962 57.260 58.200 0.036 0.000 0.865 326 S CB 0.718 63.933 63.200 0.024 0.000 1.102 326 S HN 0.454 nan 8.310 nan 0.000 0.454 327 V N 3.015 122.972 119.914 0.072 0.000 2.470 327 V HA 0.536 4.656 4.120 0.001 0.000 0.276 327 V C 0.456 176.579 176.094 0.047 0.000 1.040 327 V CA 0.232 62.578 62.300 0.076 0.000 1.008 327 V CB 0.066 31.937 31.823 0.080 0.000 0.990 327 V HN 0.838 nan 8.190 nan 0.000 0.477 328 R N 2.947 123.471 120.500 0.041 0.000 2.594 328 R HA 0.332 4.672 4.340 0.001 0.000 0.265 328 R C -1.104 175.211 176.300 0.025 0.000 1.070 328 R CA -0.917 55.199 56.100 0.027 0.000 0.909 328 R CB 2.177 32.489 30.300 0.020 0.000 1.243 328 R HN 0.591 nan 8.270 nan 0.000 0.455 329 E N 3.510 123.722 120.200 0.020 0.000 2.398 329 E HA 0.131 4.482 4.350 0.001 0.000 0.263 329 E C -1.691 174.918 176.600 0.015 0.000 1.046 329 E CA -1.211 55.199 56.400 0.017 0.000 0.908 329 E CB 0.297 30.005 29.700 0.014 0.000 0.963 329 E HN 0.361 nan 8.360 nan 0.000 0.431 330 P HA 0.000 nan 4.420 nan 0.000 0.216 330 P CA 0.000 63.107 63.100 0.012 0.000 0.800 330 P CB 0.000 31.707 31.700 0.011 0.000 0.726