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 1f7d_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 -0.075 0.000 1.140 201 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 201 M CB 0.000 32.523 32.600 -0.128 0.000 1.302 202 I N 6.017 126.553 120.570 -0.057 0.000 2.474 202 I HA 0.457 4.627 4.170 0.000 0.000 0.287 202 I C 0.012 176.089 176.117 -0.067 0.000 1.048 202 I CA -0.103 61.164 61.300 -0.054 0.000 1.383 202 I CB 0.826 38.803 38.000 -0.039 0.000 1.412 202 I HN 0.795 nan 8.210 nan 0.000 0.531 203 I N 3.161 123.690 120.570 -0.068 0.000 3.239 203 I HA 0.671 4.841 4.170 0.000 0.000 0.314 203 I C -0.753 175.332 176.117 -0.053 0.000 1.126 203 I CA -0.820 60.438 61.300 -0.070 0.000 0.973 203 I CB 2.331 40.276 38.000 -0.092 0.000 1.252 203 I HN 0.426 nan 8.210 nan 0.000 0.463 204 E N 0.653 120.824 120.200 -0.048 0.000 2.272 204 E HA 0.691 5.042 4.350 0.000 0.000 0.269 204 E C -0.747 175.835 176.600 -0.031 0.000 0.877 204 E CA -0.537 55.840 56.400 -0.037 0.000 0.755 204 E CB 2.060 31.738 29.700 -0.037 0.000 1.192 204 E HN 1.230 nan 8.360 nan 0.000 0.422 205 G N 2.433 111.219 108.800 -0.023 0.000 2.587 205 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 205 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 205 G C -0.477 174.414 174.900 -0.014 0.000 1.236 205 G CA -0.245 44.846 45.100 -0.015 0.000 0.820 205 G HN 0.666 nan 8.290 nan 0.000 0.645 206 D N -0.745 119.651 120.400 -0.006 0.000 2.424 206 D HA 0.288 4.928 4.640 0.000 0.000 0.220 206 D C 1.578 177.879 176.300 0.002 0.000 1.150 206 D CA 0.875 54.873 54.000 -0.003 0.000 0.831 206 D CB 0.157 40.956 40.800 -0.000 0.000 0.981 206 D HN 1.033 nan 8.370 nan 0.000 0.500 207 G N 0.539 109.340 108.800 0.002 0.000 3.233 207 G HA2 0.240 4.200 3.960 0.000 0.000 0.227 207 G HA3 0.240 4.200 3.960 0.000 0.000 0.227 207 G C 0.201 175.108 174.900 0.012 0.000 1.175 207 G CA -0.308 44.798 45.100 0.009 0.000 0.781 207 G HN 0.389 nan 8.290 nan 0.000 0.542 208 I N 0.654 121.226 120.570 0.003 0.000 2.466 208 I HA 0.505 4.676 4.170 0.000 0.000 0.289 208 I C -1.031 175.101 176.117 0.025 0.000 1.026 208 I CA -1.156 60.149 61.300 0.008 0.000 1.078 208 I CB 1.854 39.828 38.000 -0.043 0.000 1.249 208 I HN -0.219 nan 8.210 nan 0.000 0.429 209 L N 6.276 127.542 121.223 0.072 0.000 2.334 209 L HA 0.467 4.807 4.340 0.000 0.000 0.275 209 L C 0.147 177.123 176.870 0.176 0.000 1.036 209 L CA -0.857 54.035 54.840 0.087 0.000 0.807 209 L CB 1.079 43.177 42.059 0.065 0.000 1.231 209 L HN 0.546 nan 8.230 nan 0.000 0.438 210 D N 2.016 122.500 120.400 0.140 0.000 2.378 210 D HA 0.101 4.742 4.640 0.000 0.000 0.238 210 D C -0.284 176.085 176.300 0.116 0.000 1.180 210 D CA 0.460 54.571 54.000 0.185 0.000 0.895 210 D CB 1.098 41.954 40.800 0.093 0.000 1.192 210 D HN 0.484 nan 8.370 nan 0.000 0.438 211 K N 0.377 120.800 120.400 0.038 0.000 2.395 211 K HA 0.505 4.825 4.320 0.000 0.000 0.247 211 K C -0.223 176.320 176.600 -0.095 0.000 0.973 211 K CA -0.955 55.263 56.287 -0.115 0.000 0.828 211 K CB 2.069 34.334 32.500 -0.393 0.000 1.272 211 K HN 0.176 nan 8.250 nan 0.000 0.439 212 R N 0.419 120.864 120.500 -0.092 0.000 2.738 212 R HA 0.020 4.360 4.340 0.000 0.000 0.268 212 R C 1.077 177.321 176.300 -0.093 0.000 1.062 212 R CA 0.384 56.441 56.100 -0.072 0.000 1.158 212 R CB 0.637 30.903 30.300 -0.057 0.000 1.046 212 R HN 0.974 nan 8.270 nan 0.000 0.493 213 S N 0.314 115.974 115.700 -0.067 0.000 2.515 213 S HA -0.096 4.374 4.470 0.000 0.000 0.231 213 S C 1.144 175.700 174.600 -0.072 0.000 0.987 213 S CA 0.704 58.862 58.200 -0.070 0.000 0.936 213 S CB -0.014 63.158 63.200 -0.046 0.000 0.766 213 S HN 0.758 nan 8.310 nan 0.000 0.528 214 E N 0.932 121.093 120.200 -0.065 0.000 2.463 214 E HA 0.149 4.500 4.350 0.000 0.000 0.193 214 E C -0.876 175.681 176.600 -0.072 0.000 1.041 214 E CA -0.162 56.203 56.400 -0.058 0.000 0.879 214 E CB -0.096 29.579 29.700 -0.043 0.000 0.997 214 E HN 0.370 nan 8.360 nan 0.000 0.478 215 D N 0.683 121.024 120.400 -0.100 0.000 2.198 215 D HA 0.372 5.012 4.640 0.000 0.000 0.247 215 D C 0.444 176.647 176.300 -0.162 0.000 1.010 215 D CA -0.267 53.663 54.000 -0.117 0.000 0.880 215 D CB 1.969 42.695 40.800 -0.124 0.000 1.209 215 D HN 0.040 nan 8.370 nan 0.000 0.451 216 A N 1.437 124.172 122.820 -0.142 0.000 1.930 216 A HA 0.348 4.668 4.320 0.000 0.000 0.215 216 A C 1.040 178.491 177.584 -0.223 0.000 1.176 216 A CA 1.330 53.277 52.037 -0.150 0.000 0.632 216 A CB -0.102 18.839 19.000 -0.099 0.000 0.819 216 A HN 0.515 nan 8.150 nan 0.000 0.445 217 G N -2.715 105.943 108.800 -0.238 0.000 2.733 217 G HA2 0.538 4.499 3.960 0.000 0.000 0.288 217 G HA3 0.538 4.499 3.960 0.000 0.000 0.288 217 G C -1.424 173.281 174.900 -0.325 0.000 1.373 217 G CA -0.688 44.259 45.100 -0.255 0.000 0.895 217 G HN 0.092 nan 8.290 nan 0.000 0.479 218 Y N 0.457 120.735 120.300 -0.036 0.000 2.328 218 Y HA 0.325 4.876 4.550 0.000 0.000 0.337 218 Y C 0.141 176.030 175.900 -0.018 0.000 1.008 218 Y CA -0.855 57.228 58.100 -0.027 0.000 1.129 218 Y CB 1.278 39.722 38.460 -0.028 0.000 1.185 218 Y HN 0.264 nan 8.280 nan 0.000 0.476 219 D N 3.317 123.787 120.400 0.116 0.000 2.455 219 D HA 0.186 4.826 4.640 0.000 0.000 0.241 219 D C -0.562 175.784 176.300 0.076 0.000 1.138 219 D CA 0.401 54.444 54.000 0.071 0.000 0.877 219 D CB 0.739 41.566 40.800 0.044 0.000 1.187 219 D HN 0.423 nan 8.370 nan 0.000 0.451 220 L N 2.629 123.885 121.223 0.055 0.000 2.329 220 L HA 0.455 4.795 4.340 0.000 0.000 0.279 220 L C -0.175 176.714 176.870 0.031 0.000 1.014 220 L CA -0.766 54.099 54.840 0.043 0.000 0.814 220 L CB 1.117 43.201 42.059 0.042 0.000 1.257 220 L HN 0.089 nan 8.230 nan 0.000 0.424 221 L N 2.304 123.542 121.223 0.026 0.000 2.334 221 L HA 0.700 5.041 4.340 0.000 0.000 0.273 221 L C 0.324 177.206 176.870 0.020 0.000 1.013 221 L CA -0.855 53.998 54.840 0.021 0.000 0.816 221 L CB 1.814 43.884 42.059 0.019 0.000 1.278 221 L HN 0.654 nan 8.230 nan 0.000 0.431 222 A N 1.224 124.055 122.820 0.018 0.000 2.450 222 A HA 0.492 4.812 4.320 0.000 0.000 0.255 222 A C 0.895 178.490 177.584 0.017 0.000 1.096 222 A CA 0.316 52.364 52.037 0.018 0.000 0.778 222 A CB 0.741 19.751 19.000 0.017 0.000 1.031 222 A HN 0.946 nan 8.150 nan 0.000 0.494 223 A N 2.534 125.365 122.820 0.018 0.000 2.178 223 A HA 0.231 4.551 4.320 0.000 0.000 0.211 223 A C 0.906 178.500 177.584 0.016 0.000 1.157 223 A CA 0.865 52.912 52.037 0.017 0.000 0.780 223 A CB 0.059 19.069 19.000 0.017 0.000 0.828 223 A HN 0.711 nan 8.150 nan 0.000 0.476 224 K N -0.268 120.143 120.400 0.018 0.000 2.532 224 K HA 0.292 4.613 4.320 0.000 0.000 0.265 224 K C -1.204 175.409 176.600 0.022 0.000 0.948 224 K CA -0.632 55.666 56.287 0.019 0.000 0.842 224 K CB 2.176 34.689 32.500 0.021 0.000 1.392 224 K HN 0.285 nan 8.250 nan 0.000 0.436 225 E N 2.912 123.127 120.200 0.024 0.000 2.344 225 E HA 0.132 4.482 4.350 0.000 0.000 0.270 225 E C -0.760 175.864 176.600 0.040 0.000 1.021 225 E CA -0.109 56.309 56.400 0.030 0.000 0.887 225 E CB 0.504 30.222 29.700 0.030 0.000 0.997 225 E HN 0.266 nan 8.360 nan 0.000 0.429 226 I N 4.243 124.841 120.570 0.045 0.000 2.533 226 I HA 0.156 4.326 4.170 0.000 0.000 0.290 226 I C -0.604 175.560 176.117 0.079 0.000 1.056 226 I CA -0.695 60.639 61.300 0.057 0.000 1.057 226 I CB 1.396 39.415 38.000 0.033 0.000 1.240 226 I HN 0.671 nan 8.210 nan 0.000 0.423 227 H N 6.476 125.549 119.070 0.006 0.000 2.489 227 H HA 0.683 5.239 4.556 0.000 0.000 0.322 227 H C -1.388 173.944 175.328 0.006 0.000 1.091 227 H CA -0.209 55.843 56.048 0.006 0.000 1.291 227 H CB 1.258 31.023 29.762 0.005 0.000 1.436 227 H HN 0.479 nan 8.280 nan 0.000 0.480 228 L N 6.829 127.762 121.223 -0.483 0.000 2.372 228 L HA 0.292 4.632 4.340 0.000 0.000 0.274 228 L C -0.550 176.092 176.870 -0.380 0.000 0.988 228 L CA -0.673 53.993 54.840 -0.289 0.000 0.833 228 L CB 1.554 43.523 42.059 -0.151 0.000 1.236 228 L HN 0.519 nan 8.230 nan 0.000 0.410 229 L N 3.917 125.046 121.223 -0.157 0.000 2.473 229 L HA 0.214 4.555 4.340 0.000 0.000 0.268 229 L C -1.973 174.867 176.870 -0.050 0.000 1.215 229 L CA -1.686 53.123 54.840 -0.050 0.000 0.823 229 L CB 0.041 42.131 42.059 0.052 0.000 1.099 229 L HN 0.280 nan 8.230 nan 0.000 0.483 230 P HA 0.007 nan 4.420 nan 0.000 0.264 230 P C 0.647 177.940 177.300 -0.011 0.000 1.193 230 P CA 0.819 63.907 63.100 -0.021 0.000 0.763 230 P CB 0.572 32.267 31.700 -0.009 0.000 0.810 231 G N 1.642 110.435 108.800 -0.013 0.000 2.162 231 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 231 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 231 G C 0.111 175.008 174.900 -0.005 0.000 0.976 231 G CA 0.027 45.123 45.100 -0.007 0.000 0.655 231 G HN 0.622 nan 8.290 nan 0.000 0.533 232 E N -0.045 120.150 120.200 -0.009 0.000 2.249 232 E HA 0.548 4.898 4.350 0.000 0.000 0.280 232 E C -0.126 176.469 176.600 -0.008 0.000 1.016 232 E CA -0.716 55.682 56.400 -0.004 0.000 0.830 232 E CB 1.315 31.015 29.700 0.001 0.000 1.081 232 E HN 0.127 nan 8.360 nan 0.000 0.395 233 V N 4.684 124.597 119.914 -0.001 0.000 2.459 233 V HA 0.431 4.551 4.120 0.000 0.000 0.295 233 V C -0.282 175.814 176.094 0.004 0.000 1.029 233 V CA -0.638 61.661 62.300 -0.001 0.000 0.874 233 V CB 1.508 33.332 31.823 0.000 0.000 0.985 233 V HN 0.663 nan 8.190 nan 0.000 0.438 234 K N 2.721 123.124 120.400 0.004 0.000 2.469 234 K HA 0.637 4.957 4.320 0.000 0.000 0.254 234 K C -1.393 175.212 176.600 0.009 0.000 0.939 234 K CA -0.918 55.375 56.287 0.009 0.000 0.812 234 K CB 2.856 35.365 32.500 0.014 0.000 1.301 234 K HN 0.380 nan 8.250 nan 0.000 0.433 235 V N 3.917 123.838 119.914 0.012 0.000 2.439 235 V HA 0.093 4.214 4.120 0.000 0.000 0.271 235 V C 0.047 176.151 176.094 0.017 0.000 1.040 235 V CA -0.361 61.947 62.300 0.013 0.000 1.002 235 V CB 0.093 31.924 31.823 0.014 0.000 1.000 235 V HN 0.506 nan 8.190 nan 0.000 0.477 236 I N 8.832 129.413 120.570 0.017 0.000 2.312 236 I HA 0.339 4.509 4.170 0.000 0.000 0.291 236 I C -1.770 174.362 176.117 0.025 0.000 1.031 236 I CA -3.216 58.096 61.300 0.020 0.000 1.293 236 I CB 0.992 39.002 38.000 0.017 0.000 1.403 236 I HN 0.402 nan 8.210 nan 0.000 0.484 237 P HA 0.178 nan 4.420 nan 0.000 0.275 237 P C 0.406 177.723 177.300 0.030 0.000 1.228 237 P CA -0.065 63.054 63.100 0.032 0.000 0.786 237 P CB 1.105 32.823 31.700 0.029 0.000 0.927 238 T N -3.065 111.509 114.554 0.034 0.000 2.985 238 T HA 0.280 4.630 4.350 0.000 0.000 0.254 238 T C 1.360 176.073 174.700 0.023 0.000 1.021 238 T CA 0.680 62.797 62.100 0.029 0.000 0.957 238 T CB -0.703 68.184 68.868 0.032 0.000 1.047 238 T HN 0.607 nan 8.240 nan 0.000 0.511 239 G N 1.121 109.936 108.800 0.025 0.000 2.168 239 G HA2 -0.232 3.728 3.960 0.000 0.000 0.263 239 G HA3 -0.232 3.728 3.960 0.000 0.000 0.263 239 G C 0.059 174.964 174.900 0.009 0.000 0.977 239 G CA 0.222 45.332 45.100 0.015 0.000 0.659 239 G HN 0.752 nan 8.290 nan 0.000 0.533 240 V N 0.486 120.409 119.914 0.015 0.000 2.481 240 V HA 0.621 4.741 4.120 0.000 0.000 0.286 240 V C 0.388 176.484 176.094 0.003 0.000 1.042 240 V CA -0.343 61.959 62.300 0.002 0.000 0.928 240 V CB 1.710 33.534 31.823 0.002 0.000 0.986 240 V HN 0.340 nan 8.190 nan 0.000 0.462 241 K N 4.784 125.168 120.400 -0.026 0.000 2.318 241 K HA 0.895 5.216 4.320 0.000 0.000 0.249 241 K C -1.349 175.217 176.600 -0.057 0.000 0.942 241 K CA -0.690 55.565 56.287 -0.054 0.000 0.808 241 K CB 2.233 34.681 32.500 -0.085 0.000 1.189 241 K HN 0.521 nan 8.250 nan 0.000 0.428 242 L N -2.254 118.933 121.223 -0.060 0.000 2.502 242 L HA 0.614 4.954 4.340 0.000 0.000 0.253 242 L C -0.938 175.902 176.870 -0.050 0.000 1.070 242 L CA -1.134 53.671 54.840 -0.059 0.000 0.871 242 L CB 1.117 43.135 42.059 -0.069 0.000 1.487 242 L HN 0.470 nan 8.230 nan 0.000 0.408 243 M N 2.149 121.723 119.600 -0.043 0.000 2.060 243 M HA 0.476 4.956 4.480 0.000 0.000 0.342 243 M C -1.040 175.256 176.300 -0.007 0.000 1.031 243 M CA -0.293 54.993 55.300 -0.022 0.000 0.981 243 M CB 1.026 33.612 32.600 -0.024 0.000 1.376 243 M HN 0.463 nan 8.290 nan 0.000 0.397 244 L N 5.314 126.553 121.223 0.027 0.000 2.483 244 L HA 0.186 4.526 4.340 0.000 0.000 0.276 244 L C -1.569 175.340 176.870 0.065 0.000 1.213 244 L CA -1.465 53.402 54.840 0.046 0.000 0.843 244 L CB 0.110 42.234 42.059 0.108 0.000 1.107 244 L HN 0.322 nan 8.230 nan 0.000 0.487 245 P HA -0.013 nan 4.420 nan 0.000 0.268 245 P C -0.690 176.755 177.300 0.241 0.000 1.205 245 P CA -0.297 62.857 63.100 0.089 0.000 0.771 245 P CB 0.532 32.208 31.700 -0.039 0.000 0.858 246 K N 1.978 122.488 120.400 0.184 0.000 2.489 246 K HA 0.114 4.435 4.320 0.000 0.000 0.278 246 K C 1.189 177.915 176.600 0.209 0.000 1.000 246 K CA 1.185 57.569 56.287 0.161 0.000 1.012 246 K CB -0.519 32.036 32.500 0.093 0.000 0.903 246 K HN 0.842 nan 8.250 nan 0.000 0.485 247 G N 3.224 112.078 108.800 0.091 0.000 2.147 247 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 247 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 247 G C -0.689 173.997 174.900 -0.358 0.000 1.005 247 G CA 0.376 45.418 45.100 -0.096 0.000 0.713 247 G HN 0.566 nan 8.290 nan 0.000 0.515 248 Y N -0.875 119.491 120.300 0.111 0.000 2.570 248 Y HA 0.770 5.320 4.550 0.000 0.000 0.345 248 Y C 0.520 176.549 175.900 0.216 0.000 1.014 248 Y CA -1.221 56.953 58.100 0.124 0.000 1.063 248 Y CB 1.168 39.645 38.460 0.030 0.000 1.272 248 Y HN 0.359 nan 8.280 nan 0.000 0.477 249 W N -0.228 121.183 121.300 0.184 0.000 2.894 249 W HA 0.877 5.537 4.660 0.000 0.000 0.345 249 W C -1.022 175.573 176.519 0.127 0.000 1.152 249 W CA -2.044 55.375 57.345 0.124 0.000 1.089 249 W CB 1.225 30.730 29.460 0.074 0.000 1.454 249 W HN 0.777 nan 8.180 nan 0.000 0.589 250 G N 1.710 110.634 108.800 0.206 0.000 2.478 250 G HA2 0.505 4.465 3.960 0.000 0.000 0.317 250 G HA3 0.505 4.465 3.960 0.000 0.000 0.317 250 G C -2.140 172.767 174.900 0.012 0.000 1.259 250 G CA -0.830 44.260 45.100 -0.017 0.000 0.933 250 G HN 0.445 nan 8.290 nan 0.000 0.478 251 L N 4.095 125.168 121.223 -0.250 0.000 2.264 251 L HA 0.509 4.850 4.340 0.000 0.000 0.289 251 L C -0.396 176.483 176.870 0.015 0.000 1.044 251 L CA -0.834 53.962 54.840 -0.074 0.000 0.807 251 L CB 0.815 42.738 42.059 -0.226 0.000 1.192 251 L HN 0.295 nan 8.230 nan 0.000 0.425 252 I N 7.044 127.662 120.570 0.079 0.000 2.325 252 I HA 0.355 4.525 4.170 0.000 0.000 0.291 252 I C 0.053 176.200 176.117 0.051 0.000 1.019 252 I CA -0.051 61.283 61.300 0.058 0.000 1.302 252 I CB 0.796 38.831 38.000 0.059 0.000 1.401 252 I HN 0.663 nan 8.210 nan 0.000 0.485 253 I N 3.639 124.229 120.570 0.034 0.000 2.969 253 I HA 0.680 4.850 4.170 0.000 0.000 0.307 253 I C 0.452 176.581 176.117 0.020 0.000 1.149 253 I CA -0.586 60.731 61.300 0.028 0.000 1.008 253 I CB 2.329 40.341 38.000 0.019 0.000 1.232 253 I HN 0.600 nan 8.210 nan 0.000 0.435 254 G N 3.950 112.760 108.800 0.016 0.000 2.544 254 G HA2 0.214 4.174 3.960 0.000 0.000 0.242 254 G HA3 0.214 4.174 3.960 0.000 0.000 0.242 254 G C -0.706 174.198 174.900 0.007 0.000 1.247 254 G CA -0.494 44.613 45.100 0.011 0.000 0.840 254 G HN 0.586 nan 8.290 nan 0.000 0.578 255 K N 1.407 121.811 120.400 0.006 0.000 2.174 255 K HA 0.172 4.492 4.320 0.000 0.000 0.275 255 K C 1.328 177.928 176.600 -0.000 0.000 1.015 255 K CA -0.392 55.896 56.287 0.001 0.000 0.933 255 K CB 1.570 34.072 32.500 0.002 0.000 1.025 255 K HN 0.409 nan 8.250 nan 0.000 0.463 256 S N 1.127 116.825 115.700 -0.003 0.000 2.374 256 S HA -0.194 4.276 4.470 0.000 0.000 0.227 256 S C 1.964 176.562 174.600 -0.002 0.000 1.037 256 S CA 1.815 60.013 58.200 -0.003 0.000 1.024 256 S CB -0.129 63.068 63.200 -0.005 0.000 0.861 256 S HN 0.773 nan 8.310 nan 0.000 0.456 257 S N 0.782 116.481 115.700 -0.003 0.000 2.382 257 S HA -0.053 4.418 4.470 0.000 0.000 0.228 257 S C 1.731 176.330 174.600 -0.002 0.000 1.027 257 S CA 0.837 59.035 58.200 -0.002 0.000 0.991 257 S CB -0.289 62.910 63.200 -0.002 0.000 0.823 257 S HN 0.330 nan 8.310 nan 0.000 0.469 258 I N 1.569 122.138 120.570 -0.001 0.000 2.400 258 I HA 0.084 4.255 4.170 0.000 0.000 0.248 258 I C 2.781 178.897 176.117 -0.002 0.000 1.109 258 I CA 1.183 62.483 61.300 -0.001 0.000 1.425 258 I CB -2.117 35.884 38.000 0.001 0.000 1.094 258 I HN 0.429 nan 8.210 nan 0.000 0.425 259 G N 0.348 109.148 108.800 -0.001 0.000 2.442 259 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 259 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 259 G C 1.789 176.688 174.900 -0.002 0.000 1.141 259 G CA 0.982 46.081 45.100 -0.001 0.000 0.763 259 G HN 0.364 nan 8.290 nan 0.000 0.554 260 S N 0.139 115.838 115.700 -0.002 0.000 2.440 260 S HA -0.040 4.430 4.470 0.000 0.000 0.238 260 S C 2.043 176.641 174.600 -0.004 0.000 1.010 260 S CA 0.887 59.085 58.200 -0.003 0.000 0.972 260 S CB -0.050 63.148 63.200 -0.003 0.000 0.774 260 S HN 0.233 nan 8.310 nan 0.000 0.501 261 K N 0.167 120.564 120.400 -0.005 0.000 2.404 261 K HA 0.230 4.550 4.320 0.000 0.000 0.194 261 K C 1.161 177.755 176.600 -0.010 0.000 1.023 261 K CA 0.559 56.842 56.287 -0.007 0.000 1.094 261 K CB 0.160 32.655 32.500 -0.008 0.000 0.841 261 K HN 0.399 nan 8.250 nan 0.000 0.523 262 G N 1.199 109.994 108.800 -0.008 0.000 2.130 262 G HA2 -0.180 3.781 3.960 0.000 0.000 0.216 262 G HA3 -0.180 3.781 3.960 0.000 0.000 0.216 262 G C -0.452 174.441 174.900 -0.013 0.000 0.999 262 G CA -0.441 44.653 45.100 -0.010 0.000 0.686 262 G HN 0.067 nan 8.290 nan 0.000 0.515 263 L N 0.685 121.902 121.223 -0.011 0.000 2.317 263 L HA 0.810 5.151 4.340 0.000 0.000 0.281 263 L C -0.167 176.700 176.870 -0.005 0.000 1.024 263 L CA -1.040 53.793 54.840 -0.011 0.000 0.810 263 L CB 1.618 43.670 42.059 -0.012 0.000 1.240 263 L HN 0.233 nan 8.230 nan 0.000 0.427 264 D N 0.793 121.190 120.400 -0.004 0.000 2.419 264 D HA 0.504 5.144 4.640 0.000 0.000 0.234 264 D C -1.057 175.246 176.300 0.004 0.000 1.014 264 D CA -0.328 53.673 54.000 0.002 0.000 0.919 264 D CB 2.479 43.280 40.800 0.002 0.000 1.366 264 D HN 0.127 nan 8.370 nan 0.000 0.490 265 V N 3.073 122.993 119.914 0.010 0.000 2.406 265 V HA 0.310 4.430 4.120 0.000 0.000 0.272 265 V C -0.105 175.998 176.094 0.015 0.000 1.043 265 V CA -0.623 61.685 62.300 0.014 0.000 0.915 265 V CB 0.887 32.722 31.823 0.020 0.000 0.988 265 V HN 0.424 nan 8.190 nan 0.000 0.466 266 L N 3.922 125.152 121.223 0.012 0.000 2.358 266 L HA 0.889 5.229 4.340 0.000 0.000 0.268 266 L C 1.076 177.954 176.870 0.013 0.000 1.032 266 L CA 1.318 56.165 54.840 0.011 0.000 0.805 266 L CB 0.828 42.890 42.059 0.004 0.000 1.253 266 L HN 0.869 nan 8.230 nan 0.000 0.452 267 G N 1.444 110.251 108.800 0.011 0.000 2.611 267 G HA2 0.089 4.049 3.960 0.000 0.000 0.301 267 G HA3 0.089 4.049 3.960 0.000 0.000 0.301 267 G C 0.627 175.549 174.900 0.036 0.000 1.233 267 G CA 0.337 45.444 45.100 0.012 0.000 0.993 267 G HN 1.851 nan 8.290 nan 0.000 0.553 268 G N -3.528 105.300 108.800 0.047 0.000 2.370 268 G HA2 0.267 4.227 3.960 0.000 0.000 0.174 268 G HA3 0.267 4.227 3.960 0.000 0.000 0.174 268 G C -0.006 174.989 174.900 0.159 0.000 1.002 268 G CA 0.597 45.752 45.100 0.092 0.000 0.730 268 G HN 1.767 nan 8.290 nan 0.000 0.497 269 V N 3.255 123.239 119.914 0.117 0.000 2.370 269 V HA 0.566 4.686 4.120 0.000 0.000 0.279 269 V C 0.037 176.198 176.094 0.112 0.000 1.029 269 V CA -0.806 61.602 62.300 0.180 0.000 0.870 269 V CB 1.524 33.349 31.823 0.003 0.000 0.984 269 V HN 0.230 nan 8.190 nan 0.000 0.451 270 I N 4.036 124.740 120.570 0.223 0.000 2.330 270 I HA 0.388 4.558 4.170 0.000 0.000 0.289 270 I C 0.266 176.528 176.117 0.243 0.000 1.001 270 I CA -0.556 60.833 61.300 0.149 0.000 1.193 270 I CB 1.143 39.246 38.000 0.172 0.000 1.345 270 I HN 0.522 nan 8.210 nan 0.000 0.461 271 D N 4.947 125.438 120.400 0.152 0.000 2.362 271 D HA -0.008 4.633 4.640 0.000 0.000 0.242 271 D C 1.213 177.642 176.300 0.215 0.000 1.132 271 D CA -0.098 53.999 54.000 0.161 0.000 0.907 271 D CB 1.695 42.544 40.800 0.082 0.000 1.195 271 D HN 0.567 nan 8.370 nan 0.000 0.429 272 E N 1.516 121.836 120.200 0.199 0.000 2.130 272 E HA -0.185 4.165 4.350 0.000 0.000 0.196 272 E C 1.372 178.055 176.600 0.138 0.000 0.998 272 E CA 1.240 57.747 56.400 0.179 0.000 0.806 272 E CB -0.079 29.709 29.700 0.147 0.000 0.738 272 E HN 0.595 nan 8.360 nan 0.000 0.459 273 G N -0.496 108.377 108.800 0.122 0.000 3.284 273 G HA2 -0.089 3.872 3.960 0.000 0.000 0.236 273 G HA3 -0.089 3.872 3.960 0.000 0.000 0.236 273 G C -0.097 174.875 174.900 0.119 0.000 1.158 273 G CA -0.459 44.696 45.100 0.092 0.000 0.774 273 G HN 0.293 nan 8.290 nan 0.000 0.545 274 Y N 1.802 122.123 120.300 0.035 0.000 2.480 274 Y HA 0.316 4.866 4.550 0.000 0.000 0.341 274 Y C 1.055 176.968 175.900 0.021 0.000 1.031 274 Y CA -0.642 57.475 58.100 0.028 0.000 1.295 274 Y CB 0.665 39.149 38.460 0.039 0.000 1.162 274 Y HN -0.055 nan 8.280 nan 0.000 0.523 275 R N 4.183 124.330 120.500 -0.587 0.000 2.437 275 R HA 0.225 4.566 4.340 0.000 0.000 0.257 275 R C 0.644 176.575 176.300 -0.617 0.000 0.927 275 R CA 0.292 56.116 56.100 -0.459 0.000 1.078 275 R CB 0.438 30.604 30.300 -0.222 0.000 1.161 275 R HN 0.822 nan 8.270 nan 0.000 0.529 276 G N 1.023 109.112 108.800 -1.186 0.000 2.563 276 G HA2 0.090 4.050 3.960 0.000 0.000 0.283 276 G HA3 0.090 4.050 3.960 0.000 0.000 0.283 276 G C -0.519 174.187 174.900 -0.322 0.000 1.309 276 G CA -0.451 44.269 45.100 -0.633 0.000 1.022 276 G HN 0.175 nan 8.290 nan 0.000 0.501 277 E N -0.611 119.584 120.200 -0.008 0.000 2.384 277 E HA 0.082 4.432 4.350 0.000 0.000 0.266 277 E C -0.067 176.678 176.600 0.241 0.000 1.012 277 E CA -0.592 55.861 56.400 0.087 0.000 0.901 277 E CB 0.421 30.160 29.700 0.064 0.000 0.967 277 E HN 0.048 nan 8.360 nan 0.000 0.435 278 I N 4.104 124.785 120.570 0.186 0.000 2.416 278 I HA 0.237 4.407 4.170 0.000 0.000 0.288 278 I C 0.781 176.962 176.117 0.106 0.000 1.051 278 I CA 0.217 61.631 61.300 0.189 0.000 1.375 278 I CB 0.413 38.490 38.000 0.130 0.000 1.407 278 I HN 0.639 nan 8.210 nan 0.000 0.516 279 G N 5.788 114.633 108.800 0.076 0.000 2.461 279 G HA2 0.562 4.523 3.960 0.000 0.000 0.323 279 G HA3 0.562 4.523 3.960 0.000 0.000 0.323 279 G C -1.008 173.907 174.900 0.025 0.000 1.229 279 G CA -0.339 44.787 45.100 0.043 0.000 0.941 279 G HN 0.322 nan 8.290 nan 0.000 0.477 280 V N 3.541 123.470 119.914 0.024 0.000 2.350 280 V HA 0.276 4.396 4.120 0.000 0.000 0.276 280 V C 0.272 176.374 176.094 0.013 0.000 1.028 280 V CA -0.546 61.766 62.300 0.020 0.000 0.860 280 V CB 1.082 32.918 31.823 0.023 0.000 0.990 280 V HN 0.600 nan 8.190 nan 0.000 0.453 281 I N 6.489 127.064 120.570 0.008 0.000 2.436 281 I HA 0.289 4.459 4.170 0.000 0.000 0.289 281 I C 0.165 176.285 176.117 0.006 0.000 1.083 281 I CA 0.617 61.920 61.300 0.005 0.000 1.372 281 I CB 0.312 38.313 38.000 0.000 0.000 1.408 281 I HN 0.454 nan 8.210 nan 0.000 0.516 282 M N 7.377 126.979 119.600 0.003 0.000 2.465 282 M HA 0.551 5.031 4.480 0.000 0.000 0.316 282 M C -0.843 175.454 176.300 -0.005 0.000 1.121 282 M CA -0.617 54.684 55.300 -0.000 0.000 0.934 282 M CB 3.149 35.748 32.600 -0.001 0.000 1.692 282 M HN 0.500 nan 8.290 nan 0.000 0.444 283 I N 2.214 122.780 120.570 -0.007 0.000 2.569 283 I HA 0.407 4.577 4.170 0.000 0.000 0.296 283 I C -0.915 175.191 176.117 -0.018 0.000 1.028 283 I CA -0.641 60.652 61.300 -0.012 0.000 1.082 283 I CB 1.754 39.750 38.000 -0.007 0.000 1.264 283 I HN 0.657 nan 8.210 nan 0.000 0.429 284 N N 6.063 124.746 118.700 -0.028 0.000 2.437 284 N HA 0.200 4.940 4.740 0.000 0.000 0.243 284 N C -0.200 175.295 175.510 -0.024 0.000 1.041 284 N CA -0.210 52.819 53.050 -0.035 0.000 0.940 284 N CB 1.246 39.697 38.487 -0.059 0.000 1.133 284 N HN 0.419 nan 8.380 nan 0.000 0.506 285 V N 1.899 121.803 119.914 -0.017 0.000 3.444 285 V HA 0.081 4.201 4.120 0.000 0.000 0.308 285 V C 1.144 177.232 176.094 -0.011 0.000 1.371 285 V CA 0.008 62.301 62.300 -0.012 0.000 1.141 285 V CB -1.108 30.711 31.823 -0.007 0.000 1.037 285 V HN 0.719 nan 8.190 nan 0.000 0.433 286 S N 0.490 116.181 115.700 -0.015 0.000 2.652 286 S HA 0.314 4.784 4.470 0.000 0.000 0.267 286 S C 0.850 175.442 174.600 -0.012 0.000 1.201 286 S CA -0.461 57.731 58.200 -0.013 0.000 0.996 286 S CB 0.922 64.112 63.200 -0.016 0.000 1.054 286 S HN 0.304 nan 8.310 nan 0.000 0.561 287 R N 0.040 120.535 120.500 -0.009 0.000 2.362 287 R HA 0.309 4.649 4.340 0.000 0.000 0.227 287 R C -0.236 176.062 176.300 -0.005 0.000 0.905 287 R CA 0.173 56.270 56.100 -0.005 0.000 1.067 287 R CB 0.034 30.333 30.300 -0.002 0.000 1.078 287 R HN 0.555 nan 8.270 nan 0.000 0.516 288 K N 0.385 120.779 120.400 -0.010 0.000 2.426 288 K HA 0.311 4.631 4.320 0.000 0.000 0.251 288 K C -0.449 176.135 176.600 -0.027 0.000 0.941 288 K CA -0.522 55.761 56.287 -0.008 0.000 0.808 288 K CB 2.558 35.056 32.500 -0.002 0.000 1.265 288 K HN -0.181 nan 8.250 nan 0.000 0.432 289 S N 1.449 117.136 115.700 -0.021 0.000 2.563 289 S HA 0.163 4.634 4.470 0.000 0.000 0.284 289 S C 0.168 174.698 174.600 -0.116 0.000 1.331 289 S CA 0.040 58.184 58.200 -0.094 0.000 1.047 289 S CB 0.082 63.287 63.200 0.008 0.000 0.859 289 S HN 0.313 nan 8.310 nan 0.000 0.514 290 I N 1.724 122.160 120.570 -0.222 0.000 2.582 290 I HA 0.283 4.454 4.170 0.000 0.000 0.292 290 I C -0.352 175.662 176.117 -0.172 0.000 1.066 290 I CA -0.471 60.746 61.300 -0.139 0.000 1.053 290 I CB 2.485 40.429 38.000 -0.093 0.000 1.241 290 I HN 0.408 nan 8.210 nan 0.000 0.421 291 T N 6.479 121.003 114.554 -0.050 0.000 2.770 291 T HA 0.523 4.873 4.350 0.000 0.000 0.283 291 T C -0.197 174.504 174.700 0.002 0.000 0.988 291 T CA -0.468 61.635 62.100 0.005 0.000 0.957 291 T CB 0.728 69.644 68.868 0.080 0.000 0.930 291 T HN 0.246 nan 8.240 nan 0.000 0.443 292 L N 4.331 125.555 121.223 0.002 0.000 2.290 292 L HA 0.434 4.774 4.340 0.000 0.000 0.284 292 L C 0.376 177.257 176.870 0.018 0.000 1.078 292 L CA -0.761 54.083 54.840 0.006 0.000 0.815 292 L CB 0.598 42.659 42.059 0.003 0.000 1.162 292 L HN 0.345 nan 8.230 nan 0.000 0.435 293 M N 2.285 121.894 119.600 0.016 0.000 2.314 293 M HA 0.231 4.711 4.480 0.000 0.000 0.342 293 M C 0.153 176.463 176.300 0.016 0.000 1.171 293 M CA -0.375 54.936 55.300 0.018 0.000 1.098 293 M CB 1.069 33.678 32.600 0.015 0.000 1.559 293 M HN 0.506 nan 8.290 nan 0.000 0.459 294 E N 1.806 122.016 120.200 0.017 0.000 2.452 294 E HA -0.033 4.317 4.350 0.000 0.000 0.261 294 E C 0.016 176.624 176.600 0.013 0.000 0.987 294 E CA 0.444 56.853 56.400 0.015 0.000 0.926 294 E CB 0.389 30.098 29.700 0.014 0.000 0.934 294 E HN 0.591 nan 8.360 nan 0.000 0.452 295 R N 0.677 121.185 120.500 0.013 0.000 3.840 295 R HA -0.232 4.108 4.340 0.000 0.000 0.464 295 R C 0.037 176.345 176.300 0.012 0.000 0.986 295 R CA 1.286 57.394 56.100 0.012 0.000 1.305 295 R CB -1.690 28.616 30.300 0.011 0.000 1.950 295 R HN 0.850 nan 8.270 nan 0.000 0.526 296 Q N 1.724 121.531 119.800 0.012 0.000 2.382 296 Q HA 0.315 4.656 4.340 0.000 0.000 0.229 296 Q C -0.740 175.268 176.000 0.013 0.000 1.006 296 Q CA -0.383 55.426 55.803 0.011 0.000 0.916 296 Q CB 0.652 29.396 28.738 0.010 0.000 1.235 296 Q HN 0.005 nan 8.270 nan 0.000 0.512 297 K N 1.672 122.079 120.400 0.012 0.000 2.339 297 K HA 0.157 4.477 4.320 0.000 0.000 0.286 297 K C 0.360 176.968 176.600 0.012 0.000 1.050 297 K CA 0.112 56.408 56.287 0.014 0.000 0.956 297 K CB 0.366 32.873 32.500 0.012 0.000 0.990 297 K HN 0.705 nan 8.250 nan 0.000 0.475 298 I N -1.417 119.162 120.570 0.016 0.000 4.403 298 I HA 0.407 4.577 4.170 0.000 0.000 0.331 298 I C 0.309 176.435 176.117 0.015 0.000 1.327 298 I CA -0.371 60.938 61.300 0.014 0.000 1.175 298 I CB 0.854 38.863 38.000 0.014 0.000 1.165 298 I HN 0.476 nan 8.210 nan 0.000 0.413 299 A N 0.645 123.477 122.820 0.020 0.000 2.410 299 A HA 0.687 5.008 4.320 0.000 0.000 0.300 299 A C -1.759 175.843 177.584 0.029 0.000 1.077 299 A CA -0.601 51.450 52.037 0.023 0.000 0.610 299 A CB 1.033 20.049 19.000 0.026 0.000 1.371 299 A HN 0.244 nan 8.150 nan 0.000 0.510 300 Q N -0.738 119.081 119.800 0.031 0.000 2.423 300 Q HA 0.606 4.946 4.340 0.000 0.000 0.278 300 Q C -1.666 174.367 176.000 0.055 0.000 1.097 300 Q CA -0.915 54.914 55.803 0.043 0.000 0.809 300 Q CB 2.774 31.522 28.738 0.018 0.000 1.391 300 Q HN 0.746 nan 8.270 nan 0.000 0.428 301 L N 2.277 123.561 121.223 0.102 0.000 2.295 301 L HA 0.562 4.902 4.340 0.000 0.000 0.285 301 L C -1.454 175.488 176.870 0.121 0.000 1.035 301 L CA 0.015 54.921 54.840 0.110 0.000 0.806 301 L CB 0.829 42.966 42.059 0.131 0.000 1.214 301 L HN 0.531 nan 8.230 nan 0.000 0.426 302 I N 6.136 126.712 120.570 0.010 0.000 2.436 302 I HA 0.380 4.550 4.170 0.000 0.000 0.289 302 I C -0.608 175.427 176.117 -0.136 0.000 1.010 302 I CA -0.538 60.729 61.300 -0.054 0.000 1.098 302 I CB 1.848 39.785 38.000 -0.105 0.000 1.266 302 I HN 0.513 nan 8.210 nan 0.000 0.434 303 I N 7.011 127.529 120.570 -0.087 0.000 2.325 303 I HA 0.370 4.541 4.170 0.000 0.000 0.291 303 I C -0.439 175.577 176.117 -0.168 0.000 1.019 303 I CA -0.205 61.012 61.300 -0.139 0.000 1.302 303 I CB 0.713 38.662 38.000 -0.086 0.000 1.401 303 I HN 0.305 nan 8.210 nan 0.000 0.485 304 L N 8.080 129.103 121.223 -0.333 0.000 2.354 304 L HA 0.590 4.930 4.340 0.000 0.000 0.269 304 L C -2.365 174.489 176.870 -0.028 0.000 1.005 304 L CA -2.016 52.654 54.840 -0.284 0.000 0.819 304 L CB 2.485 44.129 42.059 -0.692 0.000 1.311 304 L HN 0.325 nan 8.230 nan 0.000 0.423 305 P HA 0.107 nan 4.420 nan 0.000 0.275 305 P C -0.907 176.483 177.300 0.150 0.000 1.228 305 P CA -0.482 62.564 63.100 -0.091 0.000 0.786 305 P CB 0.788 32.442 31.700 -0.077 0.000 0.927 306 C N 2.648 121.981 119.300 0.055 0.000 2.443 306 C HA 0.508 4.968 4.460 0.000 0.000 0.369 306 C C 0.735 175.761 174.990 0.061 0.000 1.241 306 C CA 0.027 59.138 59.018 0.155 0.000 2.413 306 C CB -0.315 27.479 27.740 0.091 0.000 2.451 306 C HN 0.573 nan 8.230 nan 0.000 0.595 307 K N 1.349 121.789 120.400 0.067 0.000 2.668 307 K HA 0.238 4.559 4.320 0.000 0.000 0.246 307 K C -1.015 175.625 176.600 0.067 0.000 0.976 307 K CA -0.224 56.093 56.287 0.050 0.000 0.902 307 K CB 0.511 33.029 32.500 0.031 0.000 1.172 307 K HN 0.984 nan 8.250 nan 0.000 0.452 308 H N 4.112 123.165 119.070 -0.028 0.000 2.519 308 H HA 0.299 4.855 4.556 0.000 0.000 0.316 308 H C -1.174 174.139 175.328 -0.025 0.000 1.065 308 H CA -0.324 55.705 56.048 -0.031 0.000 1.264 308 H CB 1.196 30.942 29.762 -0.026 0.000 1.413 308 H HN 0.620 nan 8.280 nan 0.000 0.465 309 E N 4.650 124.553 120.200 -0.495 0.000 2.241 309 E HA 0.091 4.441 4.350 0.000 0.000 0.263 309 E C -0.658 175.680 176.600 -0.437 0.000 0.882 309 E CA -0.821 55.361 56.400 -0.364 0.000 0.769 309 E CB 3.364 32.960 29.700 -0.174 0.000 1.185 309 E HN 0.341 nan 8.360 nan 0.000 0.415 310 V N 4.208 123.916 119.914 -0.344 0.000 2.901 310 V HA 0.027 4.147 4.120 0.000 0.000 0.307 310 V C 0.048 176.062 176.094 -0.133 0.000 1.084 310 V CA 0.353 62.529 62.300 -0.207 0.000 1.184 310 V CB 0.351 32.109 31.823 -0.109 0.000 0.941 310 V HN 0.504 nan 8.190 nan 0.000 0.493 311 L N 6.114 127.282 121.223 -0.091 0.000 2.312 311 L HA 0.573 4.914 4.340 0.000 0.000 0.281 311 L C 0.079 176.922 176.870 -0.045 0.000 1.070 311 L CA -0.044 54.758 54.840 -0.064 0.000 0.805 311 L CB 1.209 43.238 42.059 -0.051 0.000 1.174 311 L HN 0.699 nan 8.230 nan 0.000 0.434 312 E N 3.222 123.399 120.200 -0.039 0.000 2.241 312 E HA 0.194 4.544 4.350 0.000 0.000 0.263 312 E C -1.165 175.421 176.600 -0.024 0.000 0.882 312 E CA -0.809 55.574 56.400 -0.028 0.000 0.769 312 E CB 1.499 31.183 29.700 -0.027 0.000 1.185 312 E HN 0.456 nan 8.360 nan 0.000 0.415 313 Q N 2.103 121.892 119.800 -0.019 0.000 2.289 313 Q HA 0.372 4.712 4.340 0.000 0.000 0.273 313 Q C -0.045 175.947 176.000 -0.014 0.000 1.029 313 Q CA 0.374 56.168 55.803 -0.016 0.000 0.896 313 Q CB 1.624 30.354 28.738 -0.013 0.000 1.182 313 Q HN 0.760 nan 8.270 nan 0.000 0.385 314 G N 1.597 110.389 108.800 -0.014 0.000 2.664 314 G HA2 0.347 4.307 3.960 0.000 0.000 0.303 314 G HA3 0.347 4.307 3.960 0.000 0.000 0.303 314 G C -1.447 173.447 174.900 -0.011 0.000 1.243 314 G CA -0.598 44.495 45.100 -0.012 0.000 0.826 314 G HN 0.377 nan 8.290 nan 0.000 0.498 315 K N 0.022 120.416 120.400 -0.010 0.000 2.182 315 K HA 0.635 4.956 4.320 0.000 0.000 0.262 315 K C -1.138 175.456 176.600 -0.009 0.000 0.957 315 K CA -0.478 55.803 56.287 -0.009 0.000 0.842 315 K CB 1.923 34.419 32.500 -0.007 0.000 1.099 315 K HN 0.193 nan 8.250 nan 0.000 0.438 316 V N 4.771 124.679 119.914 -0.009 0.000 2.347 316 V HA 0.349 4.469 4.120 0.000 0.000 0.280 316 V C -0.129 175.961 176.094 -0.007 0.000 1.021 316 V CA -0.665 61.629 62.300 -0.009 0.000 0.847 316 V CB 1.249 33.066 31.823 -0.010 0.000 0.990 316 V HN 0.565 nan 8.190 nan 0.000 0.444 317 V N 0.000 119.910 119.914 -0.007 0.000 2.409 317 V HA 0.000 4.120 4.120 0.000 0.000 0.244 317 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 317 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 317 V HN 0.000 nan 8.190 nan 0.000 0.556