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 1f7k_1_B DATA FIRST_RESID 201 DATA SEQUENCE MIIEGDGILD KRSEDAGYDL LAAKEIHLLP GEVKVIPTGV KLMLPKGYWG DATA SEQUENCE LIIGKSSIGS KGLDVLGGVI DEGYRGEIGV IMINVSRKSI TLMERQKIAQ DATA SEQUENCE LIILPCKHEV LEQGKVV 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.255 176.300 -0.074 0.000 1.140 201 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 201 M CB 0.000 32.519 32.600 -0.136 0.000 1.302 202 I N 6.097 126.629 120.570 -0.063 0.000 2.331 202 I HA 0.525 4.694 4.170 -0.000 0.000 0.292 202 I C -0.055 176.024 176.117 -0.064 0.000 0.998 202 I CA -0.405 60.863 61.300 -0.054 0.000 1.267 202 I CB 0.651 38.628 38.000 -0.038 0.000 1.386 202 I HN 0.763 nan 8.210 nan 0.000 0.476 203 I N 2.420 122.952 120.570 -0.064 0.000 3.108 203 I HA 0.641 4.811 4.170 -0.000 0.000 0.312 203 I C -0.480 175.609 176.117 -0.047 0.000 1.095 203 I CA -0.753 60.508 61.300 -0.065 0.000 1.000 203 I CB 2.778 40.727 38.000 -0.085 0.000 1.229 203 I HN 0.493 nan 8.210 nan 0.000 0.454 204 E N 1.608 121.783 120.200 -0.043 0.000 2.761 204 E HA 0.586 4.936 4.350 -0.000 0.000 0.266 204 E C -0.796 175.788 176.600 -0.026 0.000 1.097 204 E CA -0.410 55.970 56.400 -0.033 0.000 0.773 204 E CB 1.327 31.006 29.700 -0.035 0.000 1.453 204 E HN 1.103 nan 8.360 nan 0.000 0.388 205 G N 1.766 110.553 108.800 -0.021 0.000 2.321 205 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.298 205 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.298 205 G C -0.495 174.399 174.900 -0.010 0.000 1.385 205 G CA -0.613 44.479 45.100 -0.013 0.000 0.856 205 G HN 0.267 nan 8.290 nan 0.000 0.584 206 D N -0.342 120.056 120.400 -0.003 0.000 2.369 206 D HA 0.141 4.781 4.640 -0.000 0.000 0.211 206 D C 2.091 178.394 176.300 0.006 0.000 1.077 206 D CA 0.869 54.869 54.000 0.001 0.000 0.842 206 D CB 0.633 41.434 40.800 0.003 0.000 0.947 206 D HN 0.554 nan 8.370 nan 0.000 0.509 207 G N 0.727 109.530 108.800 0.006 0.000 2.920 207 G HA2 0.107 4.067 3.960 -0.000 0.000 0.208 207 G HA3 0.107 4.067 3.960 -0.000 0.000 0.208 207 G C 0.649 175.559 174.900 0.017 0.000 1.159 207 G CA -0.029 45.078 45.100 0.013 0.000 0.784 207 G HN 0.229 nan 8.290 nan 0.000 0.535 208 I N 0.247 120.824 120.570 0.011 0.000 2.608 208 I HA 0.559 4.729 4.170 -0.000 0.000 0.295 208 I C -1.184 174.956 176.117 0.039 0.000 1.049 208 I CA -1.243 60.070 61.300 0.022 0.000 1.063 208 I CB 2.091 40.078 38.000 -0.021 0.000 1.248 208 I HN -0.220 nan 8.210 nan 0.000 0.424 209 L N 6.026 127.299 121.223 0.083 0.000 2.334 209 L HA 0.486 4.826 4.340 -0.000 0.000 0.273 209 L C 0.087 177.058 176.870 0.170 0.000 1.013 209 L CA -0.878 54.016 54.840 0.089 0.000 0.816 209 L CB 1.421 43.517 42.059 0.062 0.000 1.278 209 L HN 0.576 nan 8.230 nan 0.000 0.431 210 D N 1.791 122.271 120.400 0.134 0.000 2.349 210 D HA 0.146 4.786 4.640 -0.000 0.000 0.239 210 D C -0.314 176.043 176.300 0.096 0.000 1.315 210 D CA 0.407 54.514 54.000 0.178 0.000 0.937 210 D CB 0.889 41.745 40.800 0.093 0.000 1.133 210 D HN 0.489 nan 8.370 nan 0.000 0.489 211 K N -0.783 119.617 120.400 0.000 0.000 2.532 211 K HA 0.501 4.821 4.320 -0.000 0.000 0.265 211 K C -0.575 175.958 176.600 -0.112 0.000 0.948 211 K CA -0.920 55.285 56.287 -0.137 0.000 0.842 211 K CB 1.997 34.257 32.500 -0.400 0.000 1.392 211 K HN 0.161 nan 8.250 nan 0.000 0.436 212 R N 0.472 120.914 120.500 -0.098 0.000 2.840 212 R HA 0.141 4.481 4.340 -0.000 0.000 0.282 212 R C 0.543 176.786 176.300 -0.095 0.000 1.133 212 R CA -0.199 55.858 56.100 -0.073 0.000 1.208 212 R CB 0.053 30.318 30.300 -0.058 0.000 1.160 212 R HN 0.721 nan 8.270 nan 0.000 0.576 213 S N 0.350 116.009 115.700 -0.069 0.000 2.558 213 S HA -0.061 4.408 4.470 -0.000 0.000 0.217 213 S C 1.076 175.633 174.600 -0.071 0.000 0.975 213 S CA 0.692 58.849 58.200 -0.071 0.000 0.912 213 S CB -0.085 63.088 63.200 -0.045 0.000 0.776 213 S HN 0.693 nan 8.310 nan 0.000 0.526 214 E N 1.179 121.339 120.200 -0.067 0.000 2.478 214 E HA 0.110 4.460 4.350 -0.000 0.000 0.194 214 E C -0.221 176.336 176.600 -0.073 0.000 1.045 214 E CA 0.118 56.483 56.400 -0.058 0.000 0.868 214 E CB 0.042 29.715 29.700 -0.044 0.000 0.885 214 E HN 0.225 nan 8.360 nan 0.000 0.505 215 D N 0.218 120.557 120.400 -0.103 0.000 2.277 215 D HA 0.295 4.935 4.640 -0.000 0.000 0.250 215 D C 0.496 176.705 176.300 -0.153 0.000 1.032 215 D CA 0.149 54.075 54.000 -0.123 0.000 0.947 215 D CB 1.776 42.487 40.800 -0.148 0.000 1.159 215 D HN 0.148 nan 8.370 nan 0.000 0.460 216 A N 1.231 123.968 122.820 -0.138 0.000 1.878 216 A HA 0.331 4.651 4.320 -0.000 0.000 0.213 216 A C 1.020 178.483 177.584 -0.200 0.000 1.192 216 A CA 1.366 53.321 52.037 -0.137 0.000 0.619 216 A CB -0.187 18.758 19.000 -0.091 0.000 0.837 216 A HN 0.537 nan 8.150 nan 0.000 0.446 217 G N -2.689 105.985 108.800 -0.211 0.000 3.140 217 G HA2 0.540 4.500 3.960 -0.000 0.000 0.271 217 G HA3 0.540 4.500 3.960 -0.000 0.000 0.271 217 G C -1.370 173.322 174.900 -0.346 0.000 1.370 217 G CA -0.676 44.281 45.100 -0.238 0.000 1.014 217 G HN 0.111 nan 8.290 nan 0.000 0.541 218 Y N 0.208 120.483 120.300 -0.041 0.000 2.342 218 Y HA 0.356 4.905 4.550 -0.000 0.000 0.334 218 Y C -0.013 175.874 175.900 -0.022 0.000 1.067 218 Y CA -0.860 57.222 58.100 -0.031 0.000 1.128 218 Y CB 1.390 39.831 38.460 -0.031 0.000 1.200 218 Y HN 0.229 nan 8.280 nan 0.000 0.464 219 D N 2.474 122.940 120.400 0.109 0.000 2.389 219 D HA 0.195 4.835 4.640 -0.000 0.000 0.247 219 D C -0.891 175.452 176.300 0.071 0.000 1.128 219 D CA 0.081 54.119 54.000 0.064 0.000 0.884 219 D CB 1.007 41.829 40.800 0.037 0.000 1.194 219 D HN 0.203 nan 8.370 nan 0.000 0.441 220 L N 3.414 124.668 121.223 0.051 0.000 2.313 220 L HA 0.321 4.661 4.340 -0.000 0.000 0.283 220 L C -0.723 176.165 176.870 0.031 0.000 1.013 220 L CA -0.715 54.150 54.840 0.042 0.000 0.816 220 L CB 1.303 43.386 42.059 0.040 0.000 1.236 220 L HN 0.166 nan 8.230 nan 0.000 0.419 221 L N 2.784 124.024 121.223 0.027 0.000 2.334 221 L HA 0.705 5.045 4.340 -0.000 0.000 0.275 221 L C 0.423 177.306 176.870 0.021 0.000 1.036 221 L CA -0.798 54.056 54.840 0.022 0.000 0.807 221 L CB 1.260 43.331 42.059 0.020 0.000 1.231 221 L HN 0.682 nan 8.230 nan 0.000 0.438 222 A N 1.550 124.382 122.820 0.020 0.000 2.401 222 A HA 0.582 4.902 4.320 -0.000 0.000 0.259 222 A C 0.703 178.299 177.584 0.019 0.000 1.103 222 A CA 0.315 52.365 52.037 0.020 0.000 0.789 222 A CB 0.368 19.381 19.000 0.021 0.000 1.035 222 A HN 0.903 nan 8.150 nan 0.000 0.491 223 A N 1.981 124.813 122.820 0.020 0.000 2.345 223 A HA 0.429 4.749 4.320 -0.000 0.000 0.225 223 A C 0.668 178.262 177.584 0.017 0.000 1.243 223 A CA 0.460 52.507 52.037 0.017 0.000 0.875 223 A CB -0.042 18.968 19.000 0.018 0.000 0.929 223 A HN 0.733 nan 8.150 nan 0.000 0.502 224 K N -0.276 120.136 120.400 0.019 0.000 2.597 224 K HA 0.227 4.547 4.320 -0.000 0.000 0.282 224 K C -1.241 175.374 176.600 0.024 0.000 0.975 224 K CA -0.588 55.711 56.287 0.020 0.000 0.867 224 K CB 1.723 34.235 32.500 0.021 0.000 1.465 224 K HN 0.308 nan 8.250 nan 0.000 0.417 225 E N 3.686 123.901 120.200 0.025 0.000 2.360 225 E HA 0.203 4.553 4.350 -0.000 0.000 0.269 225 E C -0.808 175.819 176.600 0.044 0.000 1.022 225 E CA -0.176 56.243 56.400 0.032 0.000 0.887 225 E CB 0.587 30.303 29.700 0.026 0.000 0.990 225 E HN 0.297 nan 8.360 nan 0.000 0.426 226 I N 3.816 124.420 120.570 0.057 0.000 2.619 226 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 226 I C -0.840 175.346 176.117 0.115 0.000 1.100 226 I CA -0.833 60.509 61.300 0.070 0.000 1.043 226 I CB 1.710 39.735 38.000 0.042 0.000 1.239 226 I HN 0.688 nan 8.210 nan 0.000 0.420 227 H N 5.907 124.981 119.070 0.006 0.000 2.469 227 H HA 0.720 5.276 4.556 0.000 0.000 0.342 227 H C -1.508 173.823 175.328 0.006 0.000 1.115 227 H CA -0.255 55.797 56.048 0.006 0.000 1.204 227 H CB 1.532 31.297 29.762 0.005 0.000 1.492 227 H HN 0.417 nan 8.280 nan 0.000 0.499 228 L N 5.896 126.872 121.223 -0.412 0.000 2.376 228 L HA 0.338 4.678 4.340 -0.000 0.000 0.275 228 L C -0.708 175.957 176.870 -0.341 0.000 0.987 228 L CA -0.406 54.276 54.840 -0.263 0.000 0.828 228 L CB 1.686 43.662 42.059 -0.138 0.000 1.249 228 L HN 0.437 nan 8.230 nan 0.000 0.409 229 L N 3.979 125.077 121.223 -0.209 0.000 2.421 229 L HA 0.445 4.784 4.340 -0.000 0.000 0.263 229 L C -2.022 174.798 176.870 -0.084 0.000 1.122 229 L CA -1.846 52.911 54.840 -0.138 0.000 0.804 229 L CB 1.128 43.156 42.059 -0.052 0.000 1.150 229 L HN 0.265 nan 8.230 nan 0.000 0.457 230 P HA -0.003 nan 4.420 nan 0.000 0.262 230 P C 0.571 177.854 177.300 -0.028 0.000 1.182 230 P CA 0.806 63.883 63.100 -0.038 0.000 0.761 230 P CB 0.489 32.175 31.700 -0.024 0.000 0.795 231 G N 1.556 110.341 108.800 -0.026 0.000 2.184 231 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 231 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 231 G C 0.152 175.041 174.900 -0.018 0.000 0.975 231 G CA -0.086 45.003 45.100 -0.018 0.000 0.642 231 G HN 0.598 nan 8.290 nan 0.000 0.536 232 E N -0.127 120.057 120.200 -0.027 0.000 2.301 232 E HA 0.533 4.882 4.350 -0.000 0.000 0.275 232 E C -0.182 176.405 176.600 -0.021 0.000 1.030 232 E CA -0.600 55.785 56.400 -0.024 0.000 0.852 232 E CB 1.256 30.935 29.700 -0.035 0.000 1.060 232 E HN 0.127 nan 8.360 nan 0.000 0.401 233 V N 4.177 124.083 119.914 -0.012 0.000 2.448 233 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 233 V C -0.355 175.737 176.094 -0.004 0.000 1.025 233 V CA -0.653 61.642 62.300 -0.008 0.000 0.859 233 V CB 1.601 33.422 31.823 -0.005 0.000 0.988 233 V HN 0.646 nan 8.190 nan 0.000 0.431 234 K N 2.492 122.890 120.400 -0.003 0.000 2.435 234 K HA 0.748 5.068 4.320 -0.000 0.000 0.251 234 K C -1.461 175.143 176.600 0.006 0.000 0.954 234 K CA -0.656 55.633 56.287 0.003 0.000 0.820 234 K CB 2.719 35.221 32.500 0.004 0.000 1.292 234 K HN 0.413 nan 8.250 nan 0.000 0.436 235 V N 4.626 124.547 119.914 0.011 0.000 2.311 235 V HA 0.306 4.426 4.120 -0.000 0.000 0.275 235 V C -0.223 175.883 176.094 0.018 0.000 1.022 235 V CA -0.815 61.493 62.300 0.014 0.000 0.830 235 V CB 0.596 32.428 31.823 0.015 0.000 1.012 235 V HN 0.561 nan 8.190 nan 0.000 0.452 236 I N 6.936 127.517 120.570 0.018 0.000 2.416 236 I HA 0.364 4.533 4.170 -0.000 0.000 0.288 236 I C -2.279 173.854 176.117 0.026 0.000 1.051 236 I CA -2.337 58.976 61.300 0.022 0.000 1.375 236 I CB 0.906 38.918 38.000 0.019 0.000 1.407 236 I HN 0.346 nan 8.210 nan 0.000 0.516 237 P HA 0.295 nan 4.420 nan 0.000 0.282 237 P C 0.545 177.863 177.300 0.030 0.000 1.249 237 P CA -0.240 62.879 63.100 0.032 0.000 0.806 237 P CB 0.902 32.620 31.700 0.029 0.000 0.984 238 T N -3.041 111.533 114.554 0.033 0.000 2.959 238 T HA 0.321 4.671 4.350 -0.000 0.000 0.254 238 T C 1.275 175.989 174.700 0.023 0.000 1.003 238 T CA 0.515 62.632 62.100 0.028 0.000 0.950 238 T CB -0.645 68.242 68.868 0.032 0.000 1.090 238 T HN 0.612 nan 8.240 nan 0.000 0.503 239 G N 1.271 110.086 108.800 0.025 0.000 2.143 239 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.248 239 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.248 239 G C 0.124 175.030 174.900 0.010 0.000 0.991 239 G CA 0.379 45.488 45.100 0.016 0.000 0.689 239 G HN 1.581 nan 8.290 nan 0.000 0.522 240 V N -1.863 118.061 119.914 0.016 0.000 2.769 240 V HA 0.962 5.082 4.120 -0.000 0.000 0.312 240 V C -0.379 175.720 176.094 0.009 0.000 1.061 240 V CA -0.925 61.378 62.300 0.004 0.000 0.931 240 V CB 1.830 33.651 31.823 -0.003 0.000 1.010 240 V HN 0.373 nan 8.190 nan 0.000 0.433 241 K N 5.294 125.685 120.400 -0.016 0.000 2.385 241 K HA 0.905 5.225 4.320 -0.000 0.000 0.248 241 K C -1.510 175.067 176.600 -0.039 0.000 0.955 241 K CA -0.722 55.545 56.287 -0.034 0.000 0.816 241 K CB 2.196 34.648 32.500 -0.079 0.000 1.250 241 K HN 0.757 nan 8.250 nan 0.000 0.434 242 L N -1.812 119.390 121.223 -0.034 0.000 2.479 242 L HA 0.604 4.944 4.340 -0.000 0.000 0.255 242 L C -0.706 176.147 176.870 -0.029 0.000 1.026 242 L CA -1.026 53.790 54.840 -0.040 0.000 0.842 242 L CB 1.562 43.592 42.059 -0.049 0.000 1.444 242 L HN 0.540 nan 8.230 nan 0.000 0.409 243 M N 2.184 121.765 119.600 -0.032 0.000 2.480 243 M HA 0.454 4.934 4.480 -0.000 0.000 0.320 243 M C -1.066 175.233 176.300 -0.002 0.000 1.141 243 M CA -0.472 54.819 55.300 -0.014 0.000 1.102 243 M CB 0.614 33.201 32.600 -0.021 0.000 1.249 243 M HN 0.522 nan 8.290 nan 0.000 0.446 244 L N 3.972 125.211 121.223 0.026 0.000 2.543 244 L HA 0.056 4.396 4.340 -0.000 0.000 0.285 244 L C -1.805 175.106 176.870 0.068 0.000 1.236 244 L CA -1.190 53.677 54.840 0.045 0.000 0.871 244 L CB -0.128 41.995 42.059 0.108 0.000 1.121 244 L HN 0.290 nan 8.230 nan 0.000 0.501 245 P HA 0.009 nan 4.420 nan 0.000 0.270 245 P C -0.969 176.469 177.300 0.230 0.000 1.227 245 P CA -0.395 62.774 63.100 0.115 0.000 0.788 245 P CB 0.442 32.160 31.700 0.031 0.000 0.926 246 K N 0.876 121.396 120.400 0.200 0.000 2.322 246 K HA 0.409 4.729 4.320 -0.000 0.000 0.283 246 K C 0.981 177.681 176.600 0.167 0.000 1.042 246 K CA 0.734 57.113 56.287 0.153 0.000 0.958 246 K CB -0.606 31.947 32.500 0.088 0.000 0.984 246 K HN 0.680 nan 8.250 nan 0.000 0.473 247 G N 2.355 111.199 108.800 0.074 0.000 2.141 247 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 247 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 247 G C -0.764 174.005 174.900 -0.218 0.000 0.982 247 G CA 0.303 45.354 45.100 -0.081 0.000 0.662 247 G HN 0.523 nan 8.290 nan 0.000 0.527 248 Y N -0.541 119.842 120.300 0.139 0.000 2.545 248 Y HA 0.720 5.270 4.550 -0.000 0.000 0.348 248 Y C 0.364 176.420 175.900 0.260 0.000 1.002 248 Y CA -1.112 57.092 58.100 0.173 0.000 1.039 248 Y CB 1.313 39.817 38.460 0.073 0.000 1.271 248 Y HN 0.359 nan 8.280 nan 0.000 0.467 249 W N 0.169 121.594 121.300 0.209 0.000 2.929 249 W HA 0.876 5.536 4.660 -0.000 0.000 0.345 249 W C -1.155 175.438 176.519 0.124 0.000 1.151 249 W CA -2.061 55.361 57.345 0.128 0.000 1.111 249 W CB 1.351 30.859 29.460 0.080 0.000 1.449 249 W HN 0.782 nan 8.180 nan 0.000 0.572 250 G N 1.851 110.754 108.800 0.171 0.000 2.487 250 G HA2 0.507 4.467 3.960 -0.000 0.000 0.314 250 G HA3 0.507 4.467 3.960 -0.000 0.000 0.314 250 G C -2.144 172.720 174.900 -0.061 0.000 1.267 250 G CA -0.836 44.225 45.100 -0.064 0.000 0.937 250 G HN 0.503 nan 8.290 nan 0.000 0.481 251 L N 3.676 124.696 121.223 -0.338 0.000 2.264 251 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 251 L C -0.269 176.581 176.870 -0.032 0.000 1.044 251 L CA -0.626 54.116 54.840 -0.164 0.000 0.807 251 L CB 0.745 42.572 42.059 -0.385 0.000 1.192 251 L HN 0.418 nan 8.230 nan 0.000 0.425 252 I N 6.860 127.459 120.570 0.048 0.000 2.312 252 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 252 I C -0.082 176.056 176.117 0.036 0.000 1.031 252 I CA 0.004 61.326 61.300 0.037 0.000 1.293 252 I CB 1.039 39.066 38.000 0.044 0.000 1.403 252 I HN 0.652 nan 8.210 nan 0.000 0.484 253 I N 4.415 124.997 120.570 0.020 0.000 3.042 253 I HA 0.658 4.828 4.170 -0.000 0.000 0.310 253 I C 0.481 176.606 176.117 0.013 0.000 1.117 253 I CA -0.516 60.795 61.300 0.018 0.000 1.003 253 I CB 2.087 40.092 38.000 0.009 0.000 1.228 253 I HN 0.543 nan 8.210 nan 0.000 0.443 254 G N 2.814 111.621 108.800 0.012 0.000 2.599 254 G HA2 0.347 4.306 3.960 -0.000 0.000 0.264 254 G HA3 0.347 4.306 3.960 -0.000 0.000 0.264 254 G C -1.022 173.880 174.900 0.004 0.000 1.200 254 G CA -0.493 44.612 45.100 0.008 0.000 0.896 254 G HN 0.576 nan 8.290 nan 0.000 0.536 255 K N -0.230 120.172 120.400 0.003 0.000 2.207 255 K HA 0.243 4.563 4.320 -0.000 0.000 0.255 255 K C 1.408 178.007 176.600 -0.001 0.000 0.941 255 K CA -0.297 55.990 56.287 -0.000 0.000 0.825 255 K CB 1.862 34.363 32.500 0.001 0.000 1.119 255 K HN 0.539 nan 8.250 nan 0.000 0.430 256 S N 0.165 115.863 115.700 -0.003 0.000 2.440 256 S HA -0.205 4.265 4.470 -0.000 0.000 0.240 256 S C 1.682 176.282 174.600 -0.001 0.000 1.014 256 S CA 1.759 59.957 58.200 -0.002 0.000 0.980 256 S CB -0.335 62.863 63.200 -0.004 0.000 0.775 256 S HN 0.652 nan 8.310 nan 0.000 0.499 257 S N 3.160 118.860 115.700 -0.001 0.000 2.371 257 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 257 S C 2.041 176.642 174.600 0.001 0.000 1.029 257 S CA 0.887 59.087 58.200 0.000 0.000 0.978 257 S CB -0.930 62.270 63.200 0.001 0.000 0.833 257 S HN 0.830 nan 8.310 nan 0.000 0.466 258 I N 0.329 120.900 120.570 0.002 0.000 2.716 258 I HA 0.349 4.519 4.170 -0.000 0.000 0.259 258 I C 2.300 178.417 176.117 0.000 0.000 1.172 258 I CA 0.797 62.098 61.300 0.002 0.000 1.478 258 I CB -0.953 37.049 38.000 0.003 0.000 1.104 258 I HN 0.236 nan 8.210 nan 0.000 0.439 259 G N 1.844 110.644 108.800 0.001 0.000 2.446 259 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 259 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 259 G C 1.671 176.571 174.900 -0.000 0.000 1.168 259 G CA 1.157 46.258 45.100 0.001 0.000 0.771 259 G HN 0.586 nan 8.290 nan 0.000 0.551 260 S N -0.058 115.642 115.700 -0.000 0.000 2.595 260 S HA 0.047 4.517 4.470 -0.000 0.000 0.235 260 S C 1.738 176.337 174.600 -0.001 0.000 0.974 260 S CA 1.394 59.594 58.200 -0.000 0.000 0.942 260 S CB 0.095 63.295 63.200 -0.000 0.000 0.766 260 S HN 0.365 nan 8.310 nan 0.000 0.536 261 K N 1.216 121.616 120.400 -0.001 0.000 2.361 261 K HA 0.322 4.642 4.320 -0.000 0.000 0.194 261 K C 1.080 177.677 176.600 -0.005 0.000 1.032 261 K CA 0.623 56.909 56.287 -0.002 0.000 1.048 261 K CB -0.142 32.357 32.500 -0.002 0.000 0.842 261 K HN 0.431 nan 8.250 nan 0.000 0.526 262 G N 0.743 109.540 108.800 -0.005 0.000 2.164 262 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.212 262 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.212 262 G C -0.577 174.318 174.900 -0.009 0.000 1.031 262 G CA -0.049 45.047 45.100 -0.007 0.000 0.730 262 G HN 0.141 nan 8.290 nan 0.000 0.501 263 L N 0.584 121.802 121.223 -0.007 0.000 2.313 263 L HA 0.633 4.973 4.340 -0.000 0.000 0.283 263 L C -0.476 176.392 176.870 -0.003 0.000 1.013 263 L CA -0.955 53.880 54.840 -0.008 0.000 0.816 263 L CB 1.794 43.848 42.059 -0.008 0.000 1.236 263 L HN 0.143 nan 8.230 nan 0.000 0.419 264 D N 1.807 122.206 120.400 -0.003 0.000 2.269 264 D HA 0.457 5.097 4.640 -0.000 0.000 0.244 264 D C -1.003 175.299 176.300 0.004 0.000 0.992 264 D CA -0.287 53.714 54.000 0.001 0.000 0.894 264 D CB 2.549 43.349 40.800 0.001 0.000 1.248 264 D HN 0.027 nan 8.370 nan 0.000 0.468 265 V N 3.599 123.518 119.914 0.008 0.000 2.439 265 V HA 0.352 4.472 4.120 -0.000 0.000 0.282 265 V C -0.094 176.008 176.094 0.014 0.000 1.039 265 V CA -0.556 61.751 62.300 0.012 0.000 0.913 265 V CB 1.168 33.001 31.823 0.017 0.000 0.983 265 V HN 0.463 nan 8.190 nan 0.000 0.460 266 L N 3.476 124.706 121.223 0.012 0.000 2.347 266 L HA 0.916 5.256 4.340 -0.000 0.000 0.268 266 L C 1.104 177.982 176.870 0.014 0.000 1.019 266 L CA 1.243 56.090 54.840 0.011 0.000 0.806 266 L CB 0.973 43.035 42.059 0.005 0.000 1.339 266 L HN 0.843 nan 8.230 nan 0.000 0.463 267 G N 0.719 109.526 108.800 0.011 0.000 2.602 267 G HA2 0.100 4.060 3.960 -0.000 0.000 0.306 267 G HA3 0.100 4.060 3.960 -0.000 0.000 0.306 267 G C 0.670 175.590 174.900 0.033 0.000 1.301 267 G CA 0.404 45.510 45.100 0.010 0.000 0.974 267 G HN 1.933 nan 8.290 nan 0.000 0.547 268 G N -3.795 105.029 108.800 0.040 0.000 2.198 268 G HA2 0.233 4.193 3.960 -0.000 0.000 0.156 268 G HA3 0.233 4.193 3.960 -0.000 0.000 0.156 268 G C -0.032 174.961 174.900 0.154 0.000 1.012 268 G CA 0.575 45.724 45.100 0.082 0.000 0.692 268 G HN 1.786 nan 8.290 nan 0.000 0.492 269 V N 3.005 122.991 119.914 0.120 0.000 2.347 269 V HA 0.552 4.672 4.120 -0.000 0.000 0.280 269 V C 0.010 176.175 176.094 0.118 0.000 1.021 269 V CA -0.926 61.497 62.300 0.205 0.000 0.847 269 V CB 1.498 33.356 31.823 0.058 0.000 0.990 269 V HN 0.228 nan 8.190 nan 0.000 0.444 270 I N 4.115 124.814 120.570 0.214 0.000 2.307 270 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 270 I C 0.400 176.644 176.117 0.211 0.000 1.021 270 I CA -0.577 60.794 61.300 0.117 0.000 1.224 270 I CB 0.912 38.994 38.000 0.138 0.000 1.376 270 I HN 0.549 nan 8.210 nan 0.000 0.470 271 D N 5.488 125.966 120.400 0.129 0.000 2.382 271 D HA -0.004 4.636 4.640 -0.000 0.000 0.245 271 D C 1.142 177.565 176.300 0.205 0.000 1.120 271 D CA -0.069 54.024 54.000 0.156 0.000 0.890 271 D CB 1.866 42.720 40.800 0.090 0.000 1.201 271 D HN 0.564 nan 8.370 nan 0.000 0.433 272 E N 2.131 122.444 120.200 0.188 0.000 2.108 272 E HA -0.212 4.138 4.350 -0.000 0.000 0.203 272 E C 1.699 178.380 176.600 0.135 0.000 1.022 272 E CA 1.467 57.968 56.400 0.167 0.000 0.823 272 E CB -0.142 29.640 29.700 0.137 0.000 0.744 272 E HN 0.642 nan 8.360 nan 0.000 0.456 273 G N -0.716 108.154 108.800 0.118 0.000 2.956 273 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.207 273 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.207 273 G C 0.072 175.050 174.900 0.130 0.000 1.162 273 G CA -0.294 44.863 45.100 0.095 0.000 0.796 273 G HN 0.316 nan 8.290 nan 0.000 0.527 274 Y N 0.262 120.584 120.300 0.036 0.000 2.377 274 Y HA 0.439 4.989 4.550 -0.000 0.000 0.330 274 Y C 1.418 177.331 175.900 0.023 0.000 1.108 274 Y CA -0.497 57.621 58.100 0.030 0.000 1.308 274 Y CB 0.947 39.431 38.460 0.040 0.000 1.216 274 Y HN -0.018 nan 8.280 nan 0.000 0.518 275 R N 2.874 123.045 120.500 -0.549 0.000 2.517 275 R HA 0.264 4.603 4.340 -0.000 0.000 0.265 275 R C 0.818 176.793 176.300 -0.543 0.000 0.921 275 R CA 0.317 56.172 56.100 -0.409 0.000 1.054 275 R CB 0.614 30.790 30.300 -0.207 0.000 1.340 275 R HN 0.855 nan 8.270 nan 0.000 0.551 276 G N -0.129 108.077 108.800 -0.990 0.000 2.516 276 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.276 276 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.276 276 G C -0.763 173.930 174.900 -0.345 0.000 1.390 276 G CA -0.438 44.319 45.100 -0.572 0.000 1.050 276 G HN 0.170 nan 8.290 nan 0.000 0.519 277 E N -0.779 119.387 120.200 -0.057 0.000 2.338 277 E HA 0.152 4.502 4.350 -0.000 0.000 0.272 277 E C -0.121 176.621 176.600 0.236 0.000 1.029 277 E CA -0.272 56.168 56.400 0.065 0.000 0.872 277 E CB 0.594 30.325 29.700 0.053 0.000 1.015 277 E HN 0.184 nan 8.360 nan 0.000 0.417 278 I N 3.227 123.918 120.570 0.201 0.000 2.496 278 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 278 I C 0.740 176.925 176.117 0.113 0.000 1.080 278 I CA 0.117 61.540 61.300 0.205 0.000 1.404 278 I CB 1.128 39.211 38.000 0.139 0.000 1.403 278 I HN 0.496 nan 8.210 nan 0.000 0.539 279 G N 5.054 113.901 108.800 0.079 0.000 2.473 279 G HA2 0.635 4.595 3.960 -0.000 0.000 0.321 279 G HA3 0.635 4.595 3.960 -0.000 0.000 0.321 279 G C -1.371 173.544 174.900 0.026 0.000 1.200 279 G CA -0.364 44.763 45.100 0.047 0.000 0.963 279 G HN 0.339 nan 8.290 nan 0.000 0.483 280 V N 1.909 121.837 119.914 0.023 0.000 2.409 280 V HA 0.295 4.414 4.120 -0.000 0.000 0.290 280 V C -0.091 176.011 176.094 0.013 0.000 1.017 280 V CA -0.503 61.808 62.300 0.018 0.000 0.841 280 V CB 1.144 32.980 31.823 0.022 0.000 1.003 280 V HN 0.608 nan 8.190 nan 0.000 0.426 281 I N 5.698 126.273 120.570 0.009 0.000 2.452 281 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 281 I C 0.045 176.166 176.117 0.005 0.000 1.079 281 I CA 0.503 61.806 61.300 0.005 0.000 1.387 281 I CB 0.692 38.693 38.000 0.002 0.000 1.404 281 I HN 0.540 nan 8.210 nan 0.000 0.522 282 M N 7.560 127.162 119.600 0.003 0.000 2.393 282 M HA 0.602 5.082 4.480 -0.000 0.000 0.299 282 M C -1.397 174.899 176.300 -0.007 0.000 1.103 282 M CA -0.532 54.768 55.300 -0.001 0.000 0.910 282 M CB 2.267 34.867 32.600 -0.000 0.000 1.659 282 M HN 0.411 nan 8.290 nan 0.000 0.445 283 I N 1.515 122.080 120.570 -0.009 0.000 2.646 283 I HA 0.465 4.635 4.170 -0.000 0.000 0.299 283 I C -0.475 175.630 176.117 -0.020 0.000 1.036 283 I CA -0.622 60.669 61.300 -0.014 0.000 1.074 283 I CB 1.968 39.962 38.000 -0.010 0.000 1.258 283 I HN 0.636 nan 8.210 nan 0.000 0.430 284 N N 3.085 121.767 118.700 -0.029 0.000 2.500 284 N HA 0.347 5.087 4.740 -0.000 0.000 0.236 284 N C 0.289 175.784 175.510 -0.025 0.000 1.022 284 N CA -0.509 52.520 53.050 -0.035 0.000 0.935 284 N CB 0.867 39.319 38.487 -0.057 0.000 1.147 284 N HN 0.647 nan 8.380 nan 0.000 0.512 285 V N 1.150 121.053 119.914 -0.018 0.000 3.331 285 V HA 0.142 4.262 4.120 -0.000 0.000 0.332 285 V C 0.948 177.035 176.094 -0.012 0.000 1.341 285 V CA -0.375 61.918 62.300 -0.013 0.000 1.218 285 V CB -1.033 30.785 31.823 -0.008 0.000 1.152 285 V HN 0.522 nan 8.190 nan 0.000 0.445 286 S N 0.516 116.207 115.700 -0.016 0.000 2.745 286 S HA 0.505 4.975 4.470 -0.000 0.000 0.292 286 S C 0.813 175.405 174.600 -0.014 0.000 1.127 286 S CA -0.811 57.381 58.200 -0.013 0.000 1.007 286 S CB 1.849 65.041 63.200 -0.014 0.000 1.165 286 S HN 0.260 nan 8.310 nan 0.000 0.544 287 R N 0.188 120.682 120.500 -0.010 0.000 2.334 287 R HA 0.267 4.607 4.340 -0.000 0.000 0.212 287 R C 0.200 176.495 176.300 -0.007 0.000 0.897 287 R CA 0.117 56.212 56.100 -0.008 0.000 1.056 287 R CB -0.290 30.008 30.300 -0.004 0.000 1.046 287 R HN 0.691 nan 8.270 nan 0.000 0.513 288 K N 1.552 121.946 120.400 -0.010 0.000 2.159 288 K HA 0.177 4.497 4.320 -0.000 0.000 0.266 288 K C -0.129 176.458 176.600 -0.021 0.000 0.975 288 K CA -0.160 56.123 56.287 -0.007 0.000 0.865 288 K CB 1.583 34.082 32.500 -0.002 0.000 1.087 288 K HN -0.153 nan 8.250 nan 0.000 0.446 289 S N 3.976 119.666 115.700 -0.017 0.000 2.589 289 S HA 0.378 4.848 4.470 -0.000 0.000 0.265 289 S C 0.010 174.574 174.600 -0.061 0.000 1.342 289 S CA -0.330 57.831 58.200 -0.065 0.000 1.005 289 S CB 0.174 63.366 63.200 -0.013 0.000 0.909 289 S HN 0.566 nan 8.310 nan 0.000 0.555 290 I N 1.044 121.520 120.570 -0.157 0.000 2.918 290 I HA 0.323 4.493 4.170 -0.000 0.000 0.301 290 I C -0.987 175.097 176.117 -0.054 0.000 1.312 290 I CA -0.710 60.551 61.300 -0.065 0.000 1.007 290 I CB 2.777 40.746 38.000 -0.051 0.000 1.281 290 I HN 0.522 nan 8.210 nan 0.000 0.440 291 T N 4.953 119.554 114.554 0.078 0.000 2.841 291 T HA 0.634 4.984 4.350 -0.000 0.000 0.285 291 T C -0.678 174.065 174.700 0.071 0.000 0.991 291 T CA -0.503 61.685 62.100 0.146 0.000 0.966 291 T CB 1.396 70.393 68.868 0.216 0.000 0.962 291 T HN 0.169 nan 8.240 nan 0.000 0.438 292 L N 3.845 125.101 121.223 0.055 0.000 2.295 292 L HA 0.564 4.904 4.340 -0.000 0.000 0.285 292 L C 0.397 177.289 176.870 0.037 0.000 1.035 292 L CA -0.707 54.154 54.840 0.036 0.000 0.806 292 L CB 0.771 42.845 42.059 0.024 0.000 1.214 292 L HN 0.379 nan 8.230 nan 0.000 0.426 293 M N 1.247 120.865 119.600 0.029 0.000 2.267 293 M HA 0.280 4.760 4.480 -0.000 0.000 0.303 293 M C 0.234 176.547 176.300 0.021 0.000 1.164 293 M CA -0.365 54.950 55.300 0.025 0.000 1.060 293 M CB 0.687 33.299 32.600 0.020 0.000 1.455 293 M HN 0.582 nan 8.290 nan 0.000 0.483 294 E N 0.767 120.978 120.200 0.018 0.000 2.360 294 E HA 0.085 4.434 4.350 -0.000 0.000 0.269 294 E C -0.137 176.472 176.600 0.015 0.000 1.022 294 E CA 0.152 56.562 56.400 0.016 0.000 0.887 294 E CB 0.439 30.148 29.700 0.014 0.000 0.990 294 E HN 0.560 nan 8.360 nan 0.000 0.426 295 R N 1.220 121.729 120.500 0.015 0.000 3.892 295 R HA -0.228 4.112 4.340 -0.000 0.000 0.441 295 R C -0.055 176.254 176.300 0.014 0.000 1.052 295 R CA 1.065 57.174 56.100 0.014 0.000 1.190 295 R CB -1.644 28.664 30.300 0.012 0.000 1.808 295 R HN 0.785 nan 8.270 nan 0.000 0.538 296 Q N 2.186 121.995 119.800 0.015 0.000 2.327 296 Q HA 0.210 4.550 4.340 -0.000 0.000 0.254 296 Q C -0.697 175.313 176.000 0.015 0.000 0.952 296 Q CA -0.172 55.639 55.803 0.015 0.000 0.884 296 Q CB 0.840 29.587 28.738 0.016 0.000 1.224 296 Q HN 0.025 nan 8.270 nan 0.000 0.422 297 K N 4.249 124.658 120.400 0.014 0.000 2.379 297 K HA 0.111 4.431 4.320 -0.000 0.000 0.284 297 K C 0.439 177.048 176.600 0.014 0.000 1.044 297 K CA 0.153 56.449 56.287 0.015 0.000 0.974 297 K CB 0.395 32.902 32.500 0.013 0.000 0.962 297 K HN 0.679 nan 8.250 nan 0.000 0.474 298 I N -1.221 119.359 120.570 0.017 0.000 4.244 298 I HA 0.319 4.489 4.170 -0.000 0.000 0.318 298 I C 0.565 176.691 176.117 0.015 0.000 1.282 298 I CA -0.287 61.022 61.300 0.015 0.000 1.276 298 I CB 0.704 38.714 38.000 0.016 0.000 1.183 298 I HN 0.433 nan 8.210 nan 0.000 0.431 299 A N 0.548 123.379 122.820 0.019 0.000 2.593 299 A HA 0.779 5.099 4.320 -0.000 0.000 0.304 299 A C -1.496 176.103 177.584 0.024 0.000 1.233 299 A CA -0.471 51.578 52.037 0.020 0.000 0.661 299 A CB 1.447 20.461 19.000 0.023 0.000 1.338 299 A HN 0.241 nan 8.150 nan 0.000 0.495 300 Q N -0.695 119.120 119.800 0.025 0.000 2.340 300 Q HA 0.625 4.965 4.340 -0.000 0.000 0.276 300 Q C -2.321 173.703 176.000 0.040 0.000 1.048 300 Q CA -0.579 55.243 55.803 0.030 0.000 0.832 300 Q CB 2.271 31.013 28.738 0.007 0.000 1.373 300 Q HN 0.826 nan 8.270 nan 0.000 0.409 301 L N 4.679 125.951 121.223 0.082 0.000 2.313 301 L HA 0.659 4.999 4.340 -0.000 0.000 0.283 301 L C -1.641 175.296 176.870 0.112 0.000 1.013 301 L CA -0.231 54.661 54.840 0.087 0.000 0.816 301 L CB 1.314 43.432 42.059 0.098 0.000 1.236 301 L HN 0.644 nan 8.230 nan 0.000 0.419 302 I N 5.820 126.388 120.570 -0.004 0.000 2.509 302 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 302 I C -0.622 175.409 176.117 -0.143 0.000 1.020 302 I CA -0.644 60.624 61.300 -0.053 0.000 1.088 302 I CB 2.102 40.034 38.000 -0.113 0.000 1.267 302 I HN 0.497 nan 8.210 nan 0.000 0.430 303 I N 6.888 127.403 120.570 -0.092 0.000 2.297 303 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 303 I C -0.450 175.572 176.117 -0.160 0.000 1.033 303 I CA -0.234 60.979 61.300 -0.146 0.000 1.253 303 I CB 0.684 38.624 38.000 -0.100 0.000 1.396 303 I HN 0.288 nan 8.210 nan 0.000 0.476 304 L N 8.269 129.294 121.223 -0.330 0.000 2.319 304 L HA 0.631 4.971 4.340 -0.000 0.000 0.267 304 L C -2.415 174.522 176.870 0.112 0.000 1.011 304 L CA -1.974 52.740 54.840 -0.211 0.000 0.818 304 L CB 2.277 44.012 42.059 -0.539 0.000 1.316 304 L HN 0.328 nan 8.230 nan 0.000 0.432 305 P HA 0.183 nan 4.420 nan 0.000 0.284 305 P C -1.206 176.241 177.300 0.244 0.000 1.253 305 P CA -0.582 62.519 63.100 0.001 0.000 0.800 305 P CB 1.134 32.776 31.700 -0.096 0.000 0.961 306 C N 1.930 121.335 119.300 0.176 0.000 2.397 306 C HA 0.794 5.254 4.460 -0.000 0.000 0.343 306 C C 0.099 175.111 174.990 0.036 0.000 1.188 306 C CA -0.982 58.125 59.018 0.149 0.000 1.992 306 C CB 0.533 28.326 27.740 0.087 0.000 2.358 306 C HN 0.607 nan 8.230 nan 0.000 0.518 307 K N 1.343 121.755 120.400 0.021 0.000 2.394 307 K HA 0.329 4.649 4.320 -0.000 0.000 0.260 307 K C -0.593 176.024 176.600 0.029 0.000 0.967 307 K CA -0.111 56.187 56.287 0.018 0.000 0.855 307 K CB 0.438 32.940 32.500 0.004 0.000 1.101 307 K HN 0.988 nan 8.250 nan 0.000 0.433 308 H N 4.084 123.130 119.070 -0.041 0.000 2.562 308 H HA 0.285 4.841 4.556 -0.000 0.000 0.314 308 H C -1.040 174.269 175.328 -0.032 0.000 1.079 308 H CA -0.115 55.909 56.048 -0.040 0.000 1.349 308 H CB 1.086 30.829 29.762 -0.033 0.000 1.432 308 H HN 0.707 nan 8.280 nan 0.000 0.479 309 E N 3.828 123.734 120.200 -0.490 0.000 2.314 309 E HA 0.132 4.482 4.350 -0.000 0.000 0.272 309 E C -0.613 175.738 176.600 -0.415 0.000 0.884 309 E CA -1.047 55.158 56.400 -0.324 0.000 0.753 309 E CB 3.094 32.693 29.700 -0.169 0.000 1.213 309 E HN 0.504 nan 8.360 nan 0.000 0.432 310 V N 0.641 120.413 119.914 -0.237 0.000 2.555 310 V HA 0.259 4.379 4.120 -0.000 0.000 0.286 310 V C -0.116 175.909 176.094 -0.115 0.000 1.044 310 V CA -0.688 61.518 62.300 -0.156 0.000 1.026 310 V CB 0.319 32.105 31.823 -0.062 0.000 0.981 310 V HN 0.413 nan 8.190 nan 0.000 0.480 311 L N 5.393 126.557 121.223 -0.098 0.000 2.369 311 L HA 0.416 4.756 4.340 -0.000 0.000 0.279 311 L C 0.545 177.387 176.870 -0.047 0.000 1.108 311 L CA 0.619 55.417 54.840 -0.071 0.000 0.852 311 L CB 0.194 42.216 42.059 -0.062 0.000 1.169 311 L HN 0.815 nan 8.230 nan 0.000 0.452 312 E N 2.833 123.009 120.200 -0.041 0.000 2.114 312 E HA 0.268 4.617 4.350 -0.000 0.000 0.266 312 E C -0.765 175.820 176.600 -0.025 0.000 0.896 312 E CA -0.878 55.504 56.400 -0.029 0.000 0.750 312 E CB 1.480 31.165 29.700 -0.026 0.000 1.121 312 E HN 0.338 nan 8.360 nan 0.000 0.413 313 Q N 1.948 121.736 119.800 -0.020 0.000 2.330 313 Q HA 0.378 4.718 4.340 -0.000 0.000 0.279 313 Q C -0.126 175.864 176.000 -0.015 0.000 1.024 313 Q CA 0.699 56.491 55.803 -0.018 0.000 0.900 313 Q CB 0.874 29.603 28.738 -0.015 0.000 1.221 313 Q HN 0.710 nan 8.270 nan 0.000 0.396 314 G N 2.434 111.226 108.800 -0.015 0.000 2.500 314 G HA2 0.378 4.338 3.960 -0.000 0.000 0.299 314 G HA3 0.378 4.338 3.960 -0.000 0.000 0.299 314 G C -1.613 173.280 174.900 -0.012 0.000 1.242 314 G CA -0.848 44.244 45.100 -0.013 0.000 0.859 314 G HN 0.514 nan 8.290 nan 0.000 0.481 315 K N -0.127 120.267 120.400 -0.011 0.000 2.292 315 K HA 0.642 4.962 4.320 -0.000 0.000 0.257 315 K C -0.719 175.875 176.600 -0.010 0.000 0.940 315 K CA -0.485 55.796 56.287 -0.010 0.000 0.811 315 K CB 2.178 34.673 32.500 -0.008 0.000 1.120 315 K HN 0.274 nan 8.250 nan 0.000 0.428 316 V N 5.442 125.350 119.914 -0.011 0.000 2.408 316 V HA 0.091 4.211 4.120 -0.000 0.000 0.267 316 V C 0.420 176.509 176.094 -0.009 0.000 1.047 316 V CA -0.682 61.612 62.300 -0.011 0.000 0.937 316 V CB 0.765 32.581 31.823 -0.012 0.000 0.999 316 V HN 0.581 nan 8.190 nan 0.000 0.472 317 V N 0.000 119.909 119.914 -0.008 0.000 2.409 317 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 317 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 317 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 317 V HN 0.000 nan 8.190 nan 0.000 0.556