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 3b5n_1_J DATA FIRST_RESID 191 DATA SEQUENCE AEVQARHQEL LKLEKSMAEL TQLFNDMEEL VIEQQENVDV IDKNVEDAQL DATA SEQUENCE DVEQGVGHTD KAVK 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 191 A HA 0.000 nan 4.320 nan 0.000 0.244 191 A C 0.000 177.592 177.584 0.014 0.000 1.274 191 A CA 0.000 52.042 52.037 0.009 0.000 0.836 191 A CB 0.000 19.004 19.000 0.007 0.000 0.831 192 E N 0.723 120.930 120.200 0.012 0.000 2.152 192 E HA -0.078 4.271 4.350 -0.002 0.000 0.192 192 E C 1.988 178.601 176.600 0.022 0.000 0.983 192 E CA 1.623 58.032 56.400 0.015 0.000 0.818 192 E CB -0.103 29.604 29.700 0.011 0.000 0.758 192 E HN 0.763 nan 8.360 nan 0.000 0.467 193 V N -0.956 118.970 119.914 0.020 0.000 2.427 193 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 193 V C 1.981 178.104 176.094 0.049 0.000 1.051 193 V CA 1.471 63.787 62.300 0.026 0.000 1.048 193 V CB -0.635 31.193 31.823 0.009 0.000 0.666 193 V HN 0.143 nan 8.190 nan 0.000 0.456 194 Q N 0.827 120.651 119.800 0.040 0.000 2.084 194 Q HA -0.078 4.261 4.340 -0.002 0.000 0.202 194 Q C 2.496 178.552 176.000 0.093 0.000 0.978 194 Q CA 1.908 57.751 55.803 0.066 0.000 0.844 194 Q CB -0.444 28.317 28.738 0.039 0.000 0.898 194 Q HN 0.779 nan 8.270 nan 0.000 0.426 195 A N 1.166 124.020 122.820 0.056 0.000 1.930 195 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 195 A C 2.014 179.624 177.584 0.043 0.000 1.175 195 A CA 1.317 53.380 52.037 0.042 0.000 0.627 195 A CB -0.424 18.591 19.000 0.026 0.000 0.815 195 A HN 0.219 nan 8.150 nan 0.000 0.443 196 R N -1.383 119.149 120.500 0.053 0.000 2.092 196 R HA -0.189 4.150 4.340 -0.002 0.000 0.231 196 R C 2.118 178.459 176.300 0.068 0.000 1.119 196 R CA 1.730 57.859 56.100 0.048 0.000 0.970 196 R CB -0.445 29.881 30.300 0.045 0.000 0.864 196 R HN 0.696 nan 8.270 nan 0.000 0.440 197 H N 0.671 119.742 119.070 0.001 0.000 2.352 197 H HA -0.101 4.454 4.556 -0.002 0.000 0.299 197 H C 1.861 177.190 175.328 0.002 0.000 1.097 197 H CA 2.344 58.393 56.048 0.002 0.000 1.311 197 H CB -0.017 29.746 29.762 0.001 0.000 1.377 197 H HN 0.320 nan 8.280 nan 0.000 0.504 198 Q N -0.223 119.547 119.800 -0.051 0.000 2.135 198 Q HA -0.152 4.187 4.340 -0.002 0.000 0.204 198 Q C 2.030 177.966 176.000 -0.106 0.000 0.981 198 Q CA 1.435 57.177 55.803 -0.101 0.000 0.856 198 Q CB 0.091 28.819 28.738 -0.017 0.000 0.902 198 Q HN 0.573 nan 8.270 nan 0.000 0.425 199 E N 0.612 120.775 120.200 -0.062 0.000 2.152 199 E HA -0.086 4.263 4.350 -0.002 0.000 0.192 199 E C 2.061 178.623 176.600 -0.063 0.000 0.983 199 E CA 0.675 57.047 56.400 -0.047 0.000 0.818 199 E CB -0.025 29.663 29.700 -0.020 0.000 0.758 199 E HN 0.406 nan 8.360 nan 0.000 0.467 200 L N 0.276 121.446 121.223 -0.087 0.000 2.109 200 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 200 L C 2.510 179.305 176.870 -0.126 0.000 1.086 200 L CA 0.585 55.374 54.840 -0.084 0.000 0.760 200 L CB -0.363 41.663 42.059 -0.055 0.000 0.910 200 L HN 0.092 nan 8.230 nan 0.000 0.437 201 L N 0.082 121.170 121.223 -0.224 0.000 2.083 201 L HA -0.227 4.112 4.340 -0.002 0.000 0.209 201 L C 2.674 179.483 176.870 -0.102 0.000 1.083 201 L CA 1.312 56.033 54.840 -0.198 0.000 0.752 201 L CB -0.413 41.478 42.059 -0.279 0.000 0.899 201 L HN 0.270 nan 8.230 nan 0.000 0.433 202 K N 0.473 120.823 120.400 -0.084 0.000 2.097 202 K HA -0.218 4.101 4.320 -0.002 0.000 0.205 202 K C 2.138 178.718 176.600 -0.034 0.000 1.050 202 K CA 1.095 57.354 56.287 -0.048 0.000 0.938 202 K CB -0.078 32.399 32.500 -0.038 0.000 0.718 202 K HN 0.055 nan 8.250 nan 0.000 0.442 203 L N 1.899 123.100 121.223 -0.037 0.000 2.012 203 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 203 L C 2.289 179.148 176.870 -0.019 0.000 1.073 203 L CA 1.979 56.805 54.840 -0.023 0.000 0.748 203 L CB -0.509 41.536 42.059 -0.023 0.000 0.891 203 L HN 0.339 nan 8.230 nan 0.000 0.431 204 E N -0.589 119.594 120.200 -0.029 0.000 2.085 204 E HA -0.319 4.030 4.350 -0.002 0.000 0.194 204 E C 2.269 178.861 176.600 -0.013 0.000 0.994 204 E CA 1.569 57.957 56.400 -0.021 0.000 0.801 204 E CB -0.110 29.573 29.700 -0.030 0.000 0.743 204 E HN 0.486 nan 8.360 nan 0.000 0.453 205 K N -0.084 120.305 120.400 -0.019 0.000 2.057 205 K HA -0.107 4.212 4.320 -0.002 0.000 0.207 205 K C 2.253 178.853 176.600 -0.001 0.000 1.049 205 K CA 1.606 57.887 56.287 -0.010 0.000 0.931 205 K CB -0.040 32.450 32.500 -0.016 0.000 0.714 205 K HN -0.031 nan 8.250 nan 0.000 0.440 206 S N 0.674 116.373 115.700 -0.001 0.000 2.368 206 S HA -0.147 4.322 4.470 -0.002 0.000 0.224 206 S C 1.705 176.318 174.600 0.021 0.000 1.029 206 S CA 1.434 59.640 58.200 0.009 0.000 0.988 206 S CB -0.207 62.997 63.200 0.007 0.000 0.838 206 S HN 0.323 nan 8.310 nan 0.000 0.462 207 M N 2.177 121.788 119.600 0.017 0.000 2.229 207 M HA 0.100 4.579 4.480 -0.002 0.000 0.264 207 M C 1.897 178.216 176.300 0.032 0.000 1.063 207 M CA 1.224 56.539 55.300 0.026 0.000 1.114 207 M CB -0.807 31.799 32.600 0.011 0.000 1.387 207 M HN 0.229 nan 8.290 nan 0.000 0.420 208 A N -0.356 122.477 122.820 0.022 0.000 1.902 208 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 208 A C 2.153 179.758 177.584 0.035 0.000 1.181 208 A CA 2.086 54.137 52.037 0.024 0.000 0.623 208 A CB -1.010 17.998 19.000 0.014 0.000 0.818 208 A HN 0.701 nan 8.150 nan 0.000 0.443 209 E N -0.710 119.509 120.200 0.031 0.000 2.106 209 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 209 E C 1.877 178.509 176.600 0.054 0.000 0.984 209 E CA 1.220 57.639 56.400 0.032 0.000 0.806 209 E CB -0.186 29.525 29.700 0.020 0.000 0.750 209 E HN 0.425 nan 8.360 nan 0.000 0.458 210 L N 0.851 122.121 121.223 0.079 0.000 2.056 210 L HA -0.114 4.225 4.340 -0.002 0.000 0.207 210 L C 2.221 179.240 176.870 0.249 0.000 1.078 210 L CA 2.028 56.956 54.840 0.148 0.000 0.749 210 L CB -0.764 41.395 42.059 0.167 0.000 0.901 210 L HN 0.102 nan 8.230 nan 0.000 0.433 211 T N -1.095 113.559 114.554 0.167 0.000 2.746 211 T HA -0.225 4.124 4.350 -0.002 0.000 0.267 211 T C 1.752 176.543 174.700 0.151 0.000 1.039 211 T CA 1.546 63.740 62.100 0.157 0.000 1.142 211 T CB -0.156 68.750 68.868 0.064 0.000 0.866 211 T HN 0.366 nan 8.240 nan 0.000 0.444 212 Q N 0.797 120.654 119.800 0.095 0.000 2.124 212 Q HA 0.027 4.366 4.340 -0.002 0.000 0.202 212 Q C 2.036 178.071 176.000 0.058 0.000 0.977 212 Q CA 1.382 57.223 55.803 0.064 0.000 0.850 212 Q CB -0.625 28.136 28.738 0.037 0.000 0.901 212 Q HN 0.511 nan 8.270 nan 0.000 0.429 213 L N -0.964 120.289 121.223 0.050 0.000 2.056 213 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 213 L C 2.008 178.843 176.870 -0.057 0.000 1.078 213 L CA 0.962 55.785 54.840 -0.028 0.000 0.749 213 L CB -0.416 41.590 42.059 -0.087 0.000 0.901 213 L HN 0.226 nan 8.230 nan 0.000 0.433 214 F N 0.428 120.377 119.950 -0.002 0.000 2.134 214 F HA -0.216 4.310 4.527 -0.002 0.000 0.299 214 F C 2.468 178.267 175.800 -0.001 0.000 1.097 214 F CA 1.355 59.354 58.000 -0.001 0.000 1.264 214 F CB -0.486 38.513 39.000 -0.001 0.000 1.001 214 F HN 0.138 nan 8.300 nan 0.000 0.479 215 N N 0.410 119.218 118.700 0.180 0.000 2.069 215 N HA -0.180 4.559 4.740 -0.002 0.000 0.191 215 N C 1.449 176.992 175.510 0.055 0.000 1.031 215 N CA 1.680 54.789 53.050 0.098 0.000 0.852 215 N CB -0.662 37.867 38.487 0.071 0.000 1.018 215 N HN 0.222 nan 8.380 nan 0.000 0.423 216 D N 0.254 120.674 120.400 0.033 0.000 2.144 216 D HA -0.131 4.508 4.640 -0.002 0.000 0.199 216 D C 1.914 178.212 176.300 -0.003 0.000 0.984 216 D CA 0.653 54.657 54.000 0.007 0.000 0.834 216 D CB -0.223 40.572 40.800 -0.008 0.000 0.955 216 D HN 0.206 nan 8.370 nan 0.000 0.465 217 M N 0.982 120.572 119.600 -0.016 0.000 2.086 217 M HA -0.129 4.350 4.480 -0.002 0.000 0.261 217 M C 1.888 178.191 176.300 0.005 0.000 1.067 217 M CA 1.629 56.912 55.300 -0.029 0.000 1.116 217 M CB -0.299 32.252 32.600 -0.081 0.000 1.348 217 M HN -0.041 nan 8.290 nan 0.000 0.407 218 E N -0.308 119.914 120.200 0.036 0.000 2.058 218 E HA -0.300 4.049 4.350 -0.002 0.000 0.194 218 E C 2.003 178.618 176.600 0.025 0.000 0.997 218 E CA 1.821 58.247 56.400 0.042 0.000 0.801 218 E CB -0.304 29.432 29.700 0.061 0.000 0.746 218 E HN 0.762 nan 8.360 nan 0.000 0.450 219 E N 0.216 120.429 120.200 0.021 0.000 2.038 219 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 219 E C 2.304 178.908 176.600 0.008 0.000 1.000 219 E CA 1.336 57.744 56.400 0.014 0.000 0.803 219 E CB -0.116 29.592 29.700 0.013 0.000 0.750 219 E HN 0.308 nan 8.360 nan 0.000 0.448 220 L N 0.130 121.355 121.223 0.003 0.000 2.046 220 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 220 L C 2.540 179.410 176.870 -0.000 0.000 1.077 220 L CA 0.793 55.632 54.840 -0.002 0.000 0.747 220 L CB -0.322 41.731 42.059 -0.009 0.000 0.896 220 L HN 0.118 nan 8.230 nan 0.000 0.432 221 V N -0.010 119.906 119.914 0.002 0.000 2.427 221 V HA -0.272 3.848 4.120 -0.002 0.000 0.248 221 V C 2.297 178.394 176.094 0.006 0.000 1.051 221 V CA 1.655 63.957 62.300 0.004 0.000 1.048 221 V CB -0.288 31.539 31.823 0.007 0.000 0.666 221 V HN 0.328 nan 8.190 nan 0.000 0.456 222 I N -0.002 120.573 120.570 0.008 0.000 2.226 222 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 222 I C 2.571 178.691 176.117 0.005 0.000 1.100 222 I CA 1.887 63.192 61.300 0.008 0.000 1.374 222 I CB -0.335 37.671 38.000 0.010 0.000 1.057 222 I HN 0.409 nan 8.210 nan 0.000 0.413 223 E N 0.772 120.975 120.200 0.004 0.000 2.268 223 E HA -0.230 4.119 4.350 -0.002 0.000 0.195 223 E C 1.916 178.517 176.600 0.001 0.000 0.995 223 E CA 0.907 57.309 56.400 0.003 0.000 0.836 223 E CB 0.150 29.851 29.700 0.001 0.000 0.763 223 E HN 0.583 nan 8.360 nan 0.000 0.491 224 Q N -0.434 119.366 119.800 0.001 0.000 2.408 224 Q HA -0.069 4.270 4.340 -0.002 0.000 0.205 224 Q C 1.758 177.759 176.000 0.001 0.000 0.919 224 Q CA 0.249 56.053 55.803 0.000 0.000 0.932 224 Q CB 0.272 29.010 28.738 -0.001 0.000 1.058 224 Q HN 0.103 nan 8.270 nan 0.000 0.517 225 Q N 2.089 121.891 119.800 0.002 0.000 2.135 225 Q HA -0.233 4.106 4.340 -0.002 0.000 0.204 225 Q C 1.679 177.680 176.000 0.002 0.000 0.981 225 Q CA 2.104 57.908 55.803 0.003 0.000 0.856 225 Q CB 0.065 28.805 28.738 0.004 0.000 0.902 225 Q HN 0.564 nan 8.270 nan 0.000 0.425 226 E N -0.805 119.396 120.200 0.002 0.000 2.051 226 E HA -0.222 4.127 4.350 -0.002 0.000 0.192 226 E C 1.670 178.271 176.600 0.001 0.000 0.991 226 E CA 1.427 57.828 56.400 0.002 0.000 0.799 226 E CB -0.575 29.126 29.700 0.002 0.000 0.748 226 E HN 0.475 nan 8.360 nan 0.000 0.449 227 N N 0.898 119.599 118.700 0.001 0.000 2.061 227 N HA -0.170 4.569 4.740 -0.002 0.000 0.193 227 N C 1.931 177.441 175.510 0.000 0.000 1.030 227 N CA 1.909 54.959 53.050 0.000 0.000 0.856 227 N CB -0.123 38.364 38.487 -0.000 0.000 1.023 227 N HN -0.010 nan 8.380 nan 0.000 0.424 228 V N 1.299 121.213 119.914 0.001 0.000 2.343 228 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 228 V C 1.473 177.567 176.094 0.001 0.000 1.051 228 V CA 1.651 63.952 62.300 0.001 0.000 1.036 228 V CB -0.526 31.297 31.823 0.001 0.000 0.654 228 V HN 0.277 nan 8.190 nan 0.000 0.451 229 D N 0.222 120.623 120.400 0.001 0.000 2.104 229 D HA -0.145 4.494 4.640 -0.002 0.000 0.194 229 D C 2.140 178.441 176.300 0.001 0.000 0.994 229 D CA 1.425 55.425 54.000 0.001 0.000 0.830 229 D CB -0.367 40.434 40.800 0.002 0.000 0.959 229 D HN 0.333 nan 8.370 nan 0.000 0.452 230 V N 0.855 120.770 119.914 0.001 0.000 2.379 230 V HA -0.162 3.957 4.120 -0.002 0.000 0.245 230 V C 2.511 178.605 176.094 0.001 0.000 1.044 230 V CA 0.903 63.204 62.300 0.001 0.000 1.036 230 V CB -0.324 31.499 31.823 0.001 0.000 0.664 230 V HN 0.173 nan 8.190 nan 0.000 0.453 231 I N 0.459 121.029 120.570 0.000 0.000 2.163 231 I HA -0.279 3.890 4.170 -0.002 0.000 0.243 231 I C 2.406 178.523 176.117 0.000 0.000 1.085 231 I CA 2.034 63.334 61.300 0.000 0.000 1.347 231 I CB -0.435 37.565 38.000 -0.000 0.000 1.044 231 I HN 0.357 nan 8.210 nan 0.000 0.408 232 D N 0.979 121.379 120.400 0.000 0.000 2.104 232 D HA -0.244 4.395 4.640 -0.002 0.000 0.194 232 D C 2.134 178.435 176.300 0.000 0.000 0.994 232 D CA 1.478 55.478 54.000 0.000 0.000 0.830 232 D CB -0.020 40.780 40.800 0.000 0.000 0.959 232 D HN 0.187 nan 8.370 nan 0.000 0.452 233 K N -0.152 120.248 120.400 0.000 0.000 2.001 233 K HA -0.137 4.182 4.320 -0.002 0.000 0.208 233 K C 1.887 178.487 176.600 0.001 0.000 1.048 233 K CA 1.301 57.589 56.287 0.001 0.000 0.932 233 K CB -0.016 32.484 32.500 0.001 0.000 0.715 233 K HN 0.010 nan 8.250 nan 0.000 0.437 234 N N 0.580 119.280 118.700 0.001 0.000 2.104 234 N HA -0.146 4.593 4.740 -0.002 0.000 0.190 234 N C 1.824 177.334 175.510 0.001 0.000 1.024 234 N CA 1.288 54.339 53.050 0.001 0.000 0.853 234 N CB -0.341 38.147 38.487 0.001 0.000 1.008 234 N HN 0.046 nan 8.380 nan 0.000 0.424 235 V N 1.268 121.182 119.914 0.000 0.000 2.358 235 V HA -0.164 3.955 4.120 -0.002 0.000 0.246 235 V C 2.354 178.447 176.094 -0.001 0.000 1.047 235 V CA 1.465 63.764 62.300 -0.000 0.000 1.035 235 V CB -0.443 31.379 31.823 -0.001 0.000 0.658 235 V HN 0.351 nan 8.190 nan 0.000 0.452 236 E N 0.030 120.230 120.200 -0.001 0.000 2.110 236 E HA -0.262 4.087 4.350 -0.002 0.000 0.193 236 E C 1.806 178.405 176.600 -0.002 0.000 0.988 236 E CA 1.594 57.993 56.400 -0.002 0.000 0.804 236 E CB -0.041 29.658 29.700 -0.001 0.000 0.745 236 E HN 0.593 nan 8.360 nan 0.000 0.458 237 D N 0.220 120.620 120.400 -0.001 0.000 2.097 237 D HA -0.141 4.498 4.640 -0.002 0.000 0.195 237 D C 1.858 178.158 176.300 0.000 0.000 0.989 237 D CA 1.479 55.479 54.000 0.000 0.000 0.827 237 D CB -0.486 40.315 40.800 0.002 0.000 0.966 237 D HN 0.306 nan 8.370 nan 0.000 0.456 238 A N 1.014 123.834 122.820 0.000 0.000 1.883 238 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 238 A C 2.109 179.692 177.584 -0.002 0.000 1.186 238 A CA 1.805 53.842 52.037 0.001 0.000 0.624 238 A CB -0.702 18.298 19.000 0.001 0.000 0.822 238 A HN 0.155 nan 8.150 nan 0.000 0.444 239 Q N -0.020 119.778 119.800 -0.003 0.000 2.096 239 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 239 Q C 2.057 178.051 176.000 -0.010 0.000 0.982 239 Q CA 1.750 57.549 55.803 -0.006 0.000 0.850 239 Q CB -0.349 28.386 28.738 -0.006 0.000 0.901 239 Q HN 0.721 nan 8.270 nan 0.000 0.422 240 L N 0.531 121.749 121.223 -0.009 0.000 2.056 240 L HA -0.205 4.134 4.340 -0.002 0.000 0.207 240 L C 1.978 178.838 176.870 -0.016 0.000 1.078 240 L CA 1.566 56.398 54.840 -0.013 0.000 0.749 240 L CB -0.522 41.532 42.059 -0.008 0.000 0.901 240 L HN 0.173 nan 8.230 nan 0.000 0.433 241 D N -0.245 120.151 120.400 -0.007 0.000 2.117 241 D HA -0.153 4.486 4.640 -0.002 0.000 0.197 241 D C 2.270 178.566 176.300 -0.008 0.000 0.987 241 D CA 0.981 54.980 54.000 -0.001 0.000 0.829 241 D CB -0.271 40.534 40.800 0.009 0.000 0.961 241 D HN 0.042 nan 8.370 nan 0.000 0.460 242 V N 0.790 120.699 119.914 -0.009 0.000 2.295 242 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 242 V C 2.381 178.459 176.094 -0.027 0.000 1.049 242 V CA 1.889 64.183 62.300 -0.010 0.000 1.024 242 V CB -0.616 31.203 31.823 -0.007 0.000 0.648 242 V HN 0.228 nan 8.190 nan 0.000 0.447 243 E N 0.160 120.339 120.200 -0.034 0.000 2.070 243 E HA -0.309 4.040 4.350 -0.002 0.000 0.197 243 E C 2.279 178.826 176.600 -0.088 0.000 1.004 243 E CA 1.913 58.283 56.400 -0.049 0.000 0.805 243 E CB -0.135 29.540 29.700 -0.041 0.000 0.744 243 E HN 0.712 nan 8.360 nan 0.000 0.451 244 Q N -0.476 119.255 119.800 -0.114 0.000 2.167 244 Q HA -0.061 4.278 4.340 -0.002 0.000 0.202 244 Q C 2.231 178.042 176.000 -0.315 0.000 0.970 244 Q CA 0.889 56.546 55.803 -0.243 0.000 0.855 244 Q CB -0.119 28.492 28.738 -0.212 0.000 0.911 244 Q HN 0.418 nan 8.270 nan 0.000 0.438 245 G N 1.020 109.753 108.800 -0.111 0.000 2.514 245 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 245 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 245 G C 1.533 176.418 174.900 -0.025 0.000 1.198 245 G CA 1.261 46.354 45.100 -0.012 0.000 0.780 245 G HN 0.234 nan 8.290 nan 0.000 0.565 246 V N 1.849 121.740 119.914 -0.038 0.000 2.317 246 V HA -0.181 3.938 4.120 -0.002 0.000 0.251 246 V C 3.145 179.215 176.094 -0.041 0.000 1.065 246 V CA 2.179 64.463 62.300 -0.027 0.000 1.049 246 V CB -1.338 30.468 31.823 -0.028 0.000 0.651 246 V HN 0.485 nan 8.190 nan 0.000 0.450 247 G N -0.926 107.812 108.800 -0.105 0.000 2.459 247 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 247 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 247 G C 1.366 176.228 174.900 -0.063 0.000 1.183 247 G CA 1.147 46.173 45.100 -0.122 0.000 0.776 247 G HN 0.571 nan 8.290 nan 0.000 0.552 248 H N 0.972 120.042 119.070 0.000 0.000 2.270 248 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 248 H C 3.061 178.389 175.328 0.000 0.000 1.077 248 H CA 2.119 58.167 56.048 0.000 0.000 1.294 248 H CB -1.170 28.592 29.762 0.000 0.000 1.371 248 H HN 0.493 nan 8.280 nan 0.000 0.491 249 T N -0.685 113.947 114.554 0.130 0.000 2.737 249 T HA -0.223 4.126 4.350 -0.002 0.000 0.269 249 T C 1.837 176.564 174.700 0.045 0.000 1.040 249 T CA 1.869 64.010 62.100 0.068 0.000 1.142 249 T CB -0.335 68.559 68.868 0.045 0.000 0.861 249 T HN 0.215 nan 8.240 nan 0.000 0.456 250 D N 1.286 121.708 120.400 0.036 0.000 2.084 250 D HA -0.072 4.567 4.640 -0.002 0.000 0.194 250 D C 2.270 178.588 176.300 0.030 0.000 0.990 250 D CA 1.301 55.314 54.000 0.023 0.000 0.826 250 D CB -0.238 40.567 40.800 0.008 0.000 0.971 250 D HN 0.486 nan 8.370 nan 0.000 0.453 251 K N 0.044 120.472 120.400 0.047 0.000 2.044 251 K HA -0.130 4.189 4.320 -0.002 0.000 0.210 251 K C 2.214 178.837 176.600 0.037 0.000 1.049 251 K CA 1.301 57.616 56.287 0.048 0.000 0.927 251 K CB -0.292 32.255 32.500 0.078 0.000 0.713 251 K HN 0.149 nan 8.250 nan 0.000 0.443 252 A N 0.995 123.840 122.820 0.042 0.000 1.986 252 A HA -0.117 4.202 4.320 -0.002 0.000 0.220 252 A C 1.625 179.220 177.584 0.018 0.000 1.171 252 A CA 1.326 53.378 52.037 0.026 0.000 0.640 252 A CB -0.311 18.705 19.000 0.027 0.000 0.811 252 A HN 0.109 nan 8.150 nan 0.000 0.451 253 V N 1.155 121.081 119.914 0.020 0.000 3.067 253 V HA 0.128 4.247 4.120 -0.002 0.000 0.388 253 V C -0.153 175.948 176.094 0.012 0.000 1.330 253 V CA -0.534 61.774 62.300 0.014 0.000 1.501 253 V CB -1.624 30.206 31.823 0.012 0.000 1.382 253 V HN 0.522 nan 8.190 nan 0.000 0.532 254 K N 0.000 120.408 120.400 0.013 0.000 2.780 254 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 254 K CA 0.000 56.294 56.287 0.011 0.000 0.838 254 K CB 0.000 32.505 32.500 0.008 0.000 1.064 254 K HN 0.000 nan 8.250 nan 0.000 0.543