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 3gjo_1_C DATA FIRST_RESID 192 DATA SEQUENCE EAAELMQQVN VLKLTVEDLE KERDFYFGKL RNIELICQEN EGENDPVLQR DATA SEQUENCE IVDILYATDE GFVIP 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 192 E HA 0.000 nan 4.350 nan 0.000 0.291 192 E C 0.000 176.600 176.600 -0.001 0.000 1.382 192 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 192 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 193 A N 3.720 126.540 122.820 -0.001 0.000 1.897 193 A HA 0.174 4.494 4.320 -0.000 0.000 0.215 193 A C 2.080 179.663 177.584 -0.001 0.000 1.181 193 A CA 1.758 53.794 52.037 -0.001 0.000 0.620 193 A CB -0.809 18.191 19.000 -0.001 0.000 0.821 193 A HN 0.866 nan 8.150 nan 0.000 0.443 194 A N -0.297 122.523 122.820 -0.001 0.000 1.986 194 A HA -0.240 4.079 4.320 -0.000 0.000 0.220 194 A C 1.998 179.581 177.584 -0.001 0.000 1.171 194 A CA 1.965 54.001 52.037 -0.001 0.000 0.640 194 A CB -0.501 18.498 19.000 -0.001 0.000 0.811 194 A HN 0.687 nan 8.150 nan 0.000 0.451 195 E N -0.391 119.808 120.200 -0.001 0.000 2.046 195 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 195 E C 1.946 178.546 176.600 -0.001 0.000 0.982 195 E CA 0.907 57.307 56.400 -0.001 0.000 0.800 195 E CB -0.167 29.532 29.700 -0.000 0.000 0.756 195 E HN 0.636 nan 8.360 nan 0.000 0.449 196 L N 0.229 121.451 121.223 -0.001 0.000 2.083 196 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 196 L C 2.643 179.512 176.870 -0.001 0.000 1.083 196 L CA 0.820 55.659 54.840 -0.001 0.000 0.752 196 L CB -0.260 41.798 42.059 -0.001 0.000 0.899 196 L HN 0.286 nan 8.230 nan 0.000 0.433 197 M N -0.526 119.073 119.600 -0.002 0.000 2.296 197 M HA -0.190 4.289 4.480 -0.000 0.000 0.265 197 M C 2.118 178.417 176.300 -0.002 0.000 1.064 197 M CA 1.732 57.031 55.300 -0.002 0.000 1.109 197 M CB -0.259 32.340 32.600 -0.002 0.000 1.396 197 M HN 0.142 nan 8.290 nan 0.000 0.430 198 Q N -1.084 118.715 119.800 -0.002 0.000 2.245 198 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 198 Q C 2.073 178.073 176.000 -0.002 0.000 0.955 198 Q CA 1.135 56.937 55.803 -0.002 0.000 0.870 198 Q CB 0.024 28.761 28.738 -0.002 0.000 0.945 198 Q HN 0.630 nan 8.270 nan 0.000 0.461 199 Q N -0.394 119.405 119.800 -0.001 0.000 2.046 199 Q HA -0.125 4.214 4.340 -0.000 0.000 0.200 199 Q C 2.177 178.176 176.000 -0.001 0.000 0.975 199 Q CA 1.310 57.113 55.803 -0.001 0.000 0.836 199 Q CB 0.093 28.831 28.738 -0.000 0.000 0.896 199 Q HN 0.192 nan 8.270 nan 0.000 0.428 200 V N 1.826 121.739 119.914 -0.002 0.000 2.282 200 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 200 V C 1.753 177.846 176.094 -0.003 0.000 1.057 200 V CA 2.025 64.324 62.300 -0.002 0.000 1.032 200 V CB -0.666 31.156 31.823 -0.003 0.000 0.645 200 V HN 0.406 nan 8.190 nan 0.000 0.447 201 N N 0.063 118.762 118.700 -0.003 0.000 2.069 201 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 201 N C 1.705 177.213 175.510 -0.003 0.000 1.031 201 N CA 1.471 54.519 53.050 -0.003 0.000 0.852 201 N CB -0.758 37.727 38.487 -0.004 0.000 1.018 201 N HN 0.348 nan 8.380 nan 0.000 0.423 202 V N 1.180 121.093 119.914 -0.003 0.000 2.407 202 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 202 V C 2.228 178.321 176.094 -0.001 0.000 1.055 202 V CA 1.156 63.455 62.300 -0.002 0.000 1.049 202 V CB -0.418 31.405 31.823 -0.001 0.000 0.662 202 V HN 0.266 nan 8.190 nan 0.000 0.455 203 L N -0.851 120.371 121.223 -0.001 0.000 2.156 203 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 203 L C 2.498 179.367 176.870 -0.002 0.000 1.095 203 L CA 1.370 56.210 54.840 -0.000 0.000 0.770 203 L CB -0.446 41.613 42.059 -0.000 0.000 0.914 203 L HN 0.269 nan 8.230 nan 0.000 0.439 204 K N 0.100 120.498 120.400 -0.003 0.000 2.097 204 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 204 K C 2.034 178.631 176.600 -0.005 0.000 1.050 204 K CA 1.057 57.342 56.287 -0.005 0.000 0.938 204 K CB -0.064 32.433 32.500 -0.005 0.000 0.718 204 K HN 0.212 nan 8.250 nan 0.000 0.442 205 L N 0.457 121.676 121.223 -0.005 0.000 2.217 205 L HA -0.129 4.210 4.340 -0.000 0.000 0.211 205 L C 2.186 179.053 176.870 -0.006 0.000 1.107 205 L CA 1.018 55.854 54.840 -0.007 0.000 0.783 205 L CB -0.494 41.560 42.059 -0.008 0.000 0.919 205 L HN 0.182 nan 8.230 nan 0.000 0.442 206 T N -0.765 113.787 114.554 -0.002 0.000 2.777 206 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 206 T C 2.046 176.747 174.700 0.003 0.000 1.040 206 T CA 1.122 63.223 62.100 0.001 0.000 1.141 206 T CB -0.165 68.706 68.868 0.005 0.000 0.868 206 T HN 0.042 nan 8.240 nan 0.000 0.444 207 V N 1.478 121.393 119.914 0.001 0.000 2.287 207 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 207 V C 2.550 178.643 176.094 -0.002 0.000 1.053 207 V CA 1.962 64.262 62.300 0.001 0.000 1.027 207 V CB -0.559 31.262 31.823 -0.003 0.000 0.646 207 V HN 0.550 nan 8.190 nan 0.000 0.447 208 E N -0.057 120.140 120.200 -0.006 0.000 2.031 208 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 208 E C 2.173 178.765 176.600 -0.013 0.000 0.994 208 E CA 1.618 58.013 56.400 -0.010 0.000 0.800 208 E CB -0.308 29.385 29.700 -0.012 0.000 0.752 208 E HN 0.696 nan 8.360 nan 0.000 0.447 209 D N 0.348 120.739 120.400 -0.014 0.000 2.104 209 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 209 D C 2.206 178.497 176.300 -0.016 0.000 0.994 209 D CA 1.153 55.140 54.000 -0.022 0.000 0.830 209 D CB -0.098 40.692 40.800 -0.017 0.000 0.959 209 D HN 0.277 nan 8.370 nan 0.000 0.452 210 L N 0.413 121.638 121.223 0.004 0.000 2.093 210 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 210 L C 2.652 179.537 176.870 0.026 0.000 1.085 210 L CA 0.901 55.756 54.840 0.024 0.000 0.755 210 L CB -0.367 41.714 42.059 0.037 0.000 0.904 210 L HN 0.042 nan 8.230 nan 0.000 0.435 211 E N 0.314 120.522 120.200 0.013 0.000 2.058 211 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 211 E C 2.202 178.807 176.600 0.009 0.000 0.997 211 E CA 1.365 57.771 56.400 0.010 0.000 0.801 211 E CB 0.010 29.709 29.700 -0.001 0.000 0.746 211 E HN 0.402 nan 8.360 nan 0.000 0.450 212 K N 0.637 121.032 120.400 -0.008 0.000 2.063 212 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 212 K C 2.209 178.788 176.600 -0.035 0.000 1.048 212 K CA 1.189 57.463 56.287 -0.021 0.000 0.928 212 K CB -0.056 32.412 32.500 -0.052 0.000 0.713 212 K HN 0.117 nan 8.250 nan 0.000 0.442 213 E N 0.744 120.903 120.200 -0.068 0.000 2.047 213 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 213 E C 2.255 178.762 176.600 -0.155 0.000 0.987 213 E CA 0.796 57.095 56.400 -0.168 0.000 0.799 213 E CB 0.106 29.742 29.700 -0.106 0.000 0.752 213 E HN 0.161 nan 8.360 nan 0.000 0.449 214 R N 0.728 121.250 120.500 0.036 0.000 2.073 214 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 214 R C 1.554 177.963 176.300 0.181 0.000 1.134 214 R CA 2.031 58.229 56.100 0.163 0.000 0.952 214 R CB -0.241 30.150 30.300 0.151 0.000 0.850 214 R HN 0.113 nan 8.270 nan 0.000 0.433 215 D N 0.189 120.664 120.400 0.125 0.000 2.133 215 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 215 D C 1.576 178.010 176.300 0.224 0.000 0.997 215 D CA 1.185 55.286 54.000 0.170 0.000 0.840 215 D CB -0.491 40.372 40.800 0.105 0.000 0.947 215 D HN 0.237 nan 8.370 nan 0.000 0.452 216 F N 0.586 120.513 119.950 -0.038 0.000 2.134 216 F HA -0.257 4.266 4.527 -0.007 0.000 0.299 216 F C 1.938 177.744 175.800 0.010 0.000 1.097 216 F CA 1.269 59.219 58.000 -0.084 0.000 1.264 216 F CB -0.414 38.435 39.000 -0.252 0.000 1.001 216 F HN -0.073 nan 8.300 nan 0.000 0.479 217 Y N -1.092 119.244 120.300 0.059 0.000 2.263 217 Y HA -0.144 4.417 4.550 0.018 0.000 0.292 217 Y C 2.342 178.241 175.900 -0.002 0.000 1.130 217 Y CA 0.987 59.057 58.100 -0.050 0.000 1.179 217 Y CB -1.603 36.895 38.460 0.064 0.000 0.998 217 Y HN 0.191 nan 8.280 nan 0.000 0.532 218 F N 0.583 120.600 119.950 0.112 0.000 2.095 218 F HA -0.109 4.414 4.527 -0.006 0.000 0.298 218 F C 2.402 178.210 175.800 0.012 0.000 1.104 218 F CA 1.623 59.660 58.000 0.062 0.000 1.232 218 F CB -0.782 38.262 39.000 0.072 0.000 0.987 218 F HN 0.029 nan 8.300 nan 0.000 0.475 219 G N 0.162 109.010 108.800 0.079 0.000 2.491 219 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 219 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 219 G C 1.799 176.605 174.900 -0.157 0.000 1.180 219 G CA 1.087 46.162 45.100 -0.041 0.000 0.774 219 G HN 0.344 nan 8.290 nan 0.000 0.562 220 K N -0.192 120.083 120.400 -0.207 0.000 2.097 220 K HA 0.048 4.368 4.320 -0.000 0.000 0.206 220 K C 2.560 179.057 176.600 -0.171 0.000 1.049 220 K CA 0.822 56.988 56.287 -0.202 0.000 0.933 220 K CB -0.265 32.095 32.500 -0.234 0.000 0.717 220 K HN 0.294 nan 8.250 nan 0.000 0.442 221 L N 0.464 121.572 121.223 -0.192 0.000 2.093 221 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 221 L C 2.509 179.220 176.870 -0.264 0.000 1.085 221 L CA 0.775 55.487 54.840 -0.212 0.000 0.755 221 L CB -0.314 41.621 42.059 -0.208 0.000 0.904 221 L HN 0.086 nan 8.230 nan 0.000 0.435 222 R N 0.316 120.590 120.500 -0.378 0.000 2.091 222 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 222 R C 1.966 178.169 176.300 -0.161 0.000 1.136 222 R CA 1.202 57.114 56.100 -0.313 0.000 0.959 222 R CB -0.923 29.179 30.300 -0.331 0.000 0.856 222 R HN 0.442 nan 8.270 nan 0.000 0.437 223 N N 0.709 119.326 118.700 -0.138 0.000 2.244 223 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 223 N C 1.939 177.399 175.510 -0.083 0.000 1.016 223 N CA 0.857 53.852 53.050 -0.091 0.000 0.866 223 N CB -0.112 38.326 38.487 -0.081 0.000 0.980 223 N HN 0.250 nan 8.380 nan 0.000 0.430 224 I N 0.999 121.509 120.570 -0.100 0.000 2.439 224 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 224 I C 2.355 178.420 176.117 -0.087 0.000 1.139 224 I CA 0.810 62.056 61.300 -0.091 0.000 1.438 224 I CB -0.113 37.827 38.000 -0.101 0.000 1.085 224 I HN 0.171 nan 8.210 nan 0.000 0.427 225 E N 1.133 121.279 120.200 -0.090 0.000 2.072 225 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 225 E C 2.318 178.895 176.600 -0.038 0.000 0.985 225 E CA 0.864 57.227 56.400 -0.061 0.000 0.801 225 E CB 0.201 29.885 29.700 -0.026 0.000 0.750 225 E HN 0.284 nan 8.360 nan 0.000 0.452 226 L N 1.042 122.240 121.223 -0.042 0.000 2.046 226 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 226 L C 2.351 179.205 176.870 -0.027 0.000 1.077 226 L CA 1.466 56.290 54.840 -0.027 0.000 0.747 226 L CB -0.794 41.248 42.059 -0.028 0.000 0.896 226 L HN 0.330 nan 8.230 nan 0.000 0.432 227 I N -1.366 119.182 120.570 -0.037 0.000 2.286 227 I HA -0.335 3.835 4.170 -0.000 0.000 0.248 227 I C 2.692 178.787 176.117 -0.037 0.000 1.115 227 I CA 0.803 62.082 61.300 -0.035 0.000 1.392 227 I CB -0.364 37.612 38.000 -0.040 0.000 1.065 227 I HN 0.292 nan 8.210 nan 0.000 0.418 228 C N 0.123 119.395 119.300 -0.048 0.000 2.446 228 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 228 C C 2.160 177.129 174.990 -0.034 0.000 1.275 228 C CA 0.564 59.550 59.018 -0.054 0.000 1.727 228 C CB -0.959 26.728 27.740 -0.088 0.000 2.010 228 C HN 0.472 nan 8.230 nan 0.000 0.486 229 Q N 0.169 119.959 119.800 -0.017 0.000 2.292 229 Q HA 0.051 4.391 4.340 -0.000 0.000 0.235 229 Q C 1.016 177.015 176.000 -0.001 0.000 0.910 229 Q CA 0.394 56.199 55.803 0.003 0.000 0.952 229 Q CB -0.035 28.715 28.738 0.021 0.000 1.089 229 Q HN 0.701 nan 8.270 nan 0.000 0.431 230 E N -0.951 119.244 120.200 -0.009 0.000 2.537 230 E HA 0.079 4.429 4.350 -0.000 0.000 0.191 230 E C 0.332 176.925 176.600 -0.012 0.000 0.987 230 E CA 0.033 56.427 56.400 -0.009 0.000 1.607 230 E CB 0.731 30.424 29.700 -0.011 0.000 2.499 230 E HN 0.222 nan 8.360 nan 0.000 1.073 231 N N 1.119 119.809 118.700 -0.017 0.000 2.275 231 N HA 0.081 4.821 4.740 -0.000 0.000 0.236 231 N C 0.252 175.751 175.510 -0.019 0.000 1.154 231 N CA 0.143 53.182 53.050 -0.018 0.000 0.866 231 N CB 0.723 39.196 38.487 -0.023 0.000 1.093 231 N HN 0.196 nan 8.380 nan 0.000 0.515 232 E N 0.810 121.002 120.200 -0.015 0.000 2.077 232 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 232 E C 2.044 178.638 176.600 -0.010 0.000 0.989 232 E CA 1.053 57.446 56.400 -0.013 0.000 0.800 232 E CB -0.072 29.626 29.700 -0.004 0.000 0.746 232 E HN 0.305 nan 8.360 nan 0.000 0.452 233 G N 1.334 110.129 108.800 -0.008 0.000 2.462 233 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 233 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 233 G C 1.484 176.379 174.900 -0.009 0.000 1.121 233 G CA 0.957 46.053 45.100 -0.007 0.000 0.758 233 G HN 0.188 nan 8.290 nan 0.000 0.559 234 E N 0.686 120.879 120.200 -0.011 0.000 2.150 234 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 234 E C 1.525 178.117 176.600 -0.014 0.000 0.985 234 E CA 0.790 57.182 56.400 -0.013 0.000 0.814 234 E CB -0.254 29.437 29.700 -0.015 0.000 0.752 234 E HN 0.374 nan 8.360 nan 0.000 0.466 235 N N 0.596 119.287 118.700 -0.015 0.000 2.878 235 N HA -0.215 4.525 4.740 -0.000 0.000 0.247 235 N C -1.183 174.315 175.510 -0.020 0.000 1.021 235 N CA 0.937 53.977 53.050 -0.016 0.000 0.873 235 N CB -1.394 37.085 38.487 -0.012 0.000 1.128 235 N HN 0.311 nan 8.380 nan 0.000 0.571 236 D N 1.469 121.855 120.400 -0.023 0.000 2.426 236 D HA 0.044 4.684 4.640 -0.000 0.000 0.261 236 D C -0.846 175.436 176.300 -0.030 0.000 1.245 236 D CA -1.250 52.735 54.000 -0.026 0.000 0.917 236 D CB 0.842 41.626 40.800 -0.028 0.000 1.123 236 D HN 0.224 nan 8.370 nan 0.000 0.508 237 P HA -0.168 nan 4.420 nan 0.000 0.219 237 P C 1.360 178.639 177.300 -0.036 0.000 1.146 237 P CA 0.589 63.671 63.100 -0.029 0.000 0.808 237 P CB 0.243 31.929 31.700 -0.023 0.000 0.779 238 V N 0.434 120.327 119.914 -0.035 0.000 2.270 238 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 238 V C 2.790 178.853 176.094 -0.052 0.000 1.043 238 V CA 1.569 63.845 62.300 -0.040 0.000 1.014 238 V CB -1.504 30.297 31.823 -0.035 0.000 0.645 238 V HN 0.001 nan 8.190 nan 0.000 0.447 239 L N -0.393 120.799 121.223 -0.052 0.000 2.131 239 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 239 L C 2.733 179.554 176.870 -0.081 0.000 1.092 239 L CA 1.449 56.250 54.840 -0.065 0.000 0.759 239 L CB -0.710 41.316 42.059 -0.056 0.000 0.903 239 L HN 0.390 nan 8.230 nan 0.000 0.435 240 Q N -0.130 119.630 119.800 -0.068 0.000 2.124 240 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 240 Q C 2.384 178.332 176.000 -0.087 0.000 0.977 240 Q CA 1.442 57.201 55.803 -0.073 0.000 0.850 240 Q CB -0.067 28.641 28.738 -0.049 0.000 0.901 240 Q HN 0.444 nan 8.270 nan 0.000 0.429 241 R N 0.332 120.787 120.500 -0.074 0.000 2.070 241 R HA -0.111 4.229 4.340 -0.000 0.000 0.233 241 R C 2.275 178.516 176.300 -0.098 0.000 1.137 241 R CA 1.377 57.433 56.100 -0.074 0.000 0.945 241 R CB -0.297 29.969 30.300 -0.057 0.000 0.845 241 R HN 0.239 nan 8.270 nan 0.000 0.430 242 I N 0.284 120.792 120.570 -0.103 0.000 2.248 242 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 242 I C 2.121 178.126 176.117 -0.188 0.000 1.107 242 I CA 1.154 62.379 61.300 -0.124 0.000 1.373 242 I CB -0.216 37.719 38.000 -0.109 0.000 1.055 242 I HN 0.039 nan 8.210 nan 0.000 0.418 243 V N 0.565 120.342 119.914 -0.228 0.000 2.358 243 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 243 V C 2.028 177.840 176.094 -0.470 0.000 1.047 243 V CA 1.927 63.984 62.300 -0.405 0.000 1.035 243 V CB -0.647 30.960 31.823 -0.360 0.000 0.658 243 V HN 0.382 nan 8.190 nan 0.000 0.452 244 D N 0.184 120.433 120.400 -0.253 0.000 2.144 244 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 244 D C 2.030 178.261 176.300 -0.116 0.000 0.984 244 D CA 1.304 55.214 54.000 -0.150 0.000 0.834 244 D CB -0.232 40.518 40.800 -0.082 0.000 0.955 244 D HN 0.406 nan 8.370 nan 0.000 0.465 245 I N 0.426 120.921 120.570 -0.125 0.000 2.286 245 I HA -0.231 3.938 4.170 -0.000 0.000 0.248 245 I C 2.319 178.380 176.117 -0.094 0.000 1.115 245 I CA 0.619 61.861 61.300 -0.096 0.000 1.392 245 I CB -0.152 37.791 38.000 -0.095 0.000 1.065 245 I HN -0.008 nan 8.210 nan 0.000 0.418 246 L N -0.511 120.618 121.223 -0.156 0.000 2.046 246 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 246 L C 2.068 179.012 176.870 0.125 0.000 1.077 246 L CA 1.368 56.154 54.840 -0.091 0.000 0.747 246 L CB -0.597 41.331 42.059 -0.217 0.000 0.896 246 L HN 0.263 nan 8.230 nan 0.000 0.432 247 Y N -0.115 120.159 120.300 -0.042 0.000 2.466 247 Y HA 0.351 4.900 4.550 -0.002 0.000 0.272 247 Y C 1.325 177.206 175.900 -0.032 0.000 1.169 247 Y CA -1.063 57.020 58.100 -0.029 0.000 1.285 247 Y CB -1.278 37.172 38.460 -0.017 0.000 1.078 247 Y HN -0.019 nan 8.280 nan 0.000 0.523 248 A N 0.820 123.692 122.820 0.086 0.000 2.498 248 A HA 0.426 4.746 4.320 -0.000 0.000 0.239 248 A C 0.512 178.090 177.584 -0.009 0.000 1.068 248 A CA 0.400 52.453 52.037 0.026 0.000 0.766 248 A CB -0.076 18.916 19.000 -0.012 0.000 1.003 248 A HN 0.235 nan 8.150 nan 0.000 0.497 249 T N 1.306 115.858 114.554 -0.004 0.000 2.916 249 T HA 0.644 4.994 4.350 -0.000 0.000 0.292 249 T C -1.022 173.686 174.700 0.015 0.000 1.055 249 T CA -0.539 61.555 62.100 -0.010 0.000 1.009 249 T CB 1.779 70.680 68.868 0.056 0.000 1.118 249 T HN 0.691 nan 8.240 nan 0.000 0.497 250 D N -0.070 120.377 120.400 0.079 0.000 2.552 250 D HA 0.340 4.979 4.640 -0.000 0.000 0.239 250 D C -0.732 175.780 176.300 0.354 0.000 1.139 250 D CA -0.799 53.313 54.000 0.187 0.000 0.914 250 D CB 1.773 42.670 40.800 0.162 0.000 1.461 250 D HN 0.488 nan 8.370 nan 0.000 0.462 251 E N -0.262 120.072 120.200 0.224 0.000 2.502 251 E HA 0.349 4.699 4.350 -0.000 0.000 0.261 251 E C 0.829 177.491 176.600 0.103 0.000 0.974 251 E CA 1.420 57.905 56.400 0.142 0.000 0.936 251 E CB 0.287 30.033 29.700 0.077 0.000 0.926 251 E HN 0.665 nan 8.360 nan 0.000 0.459 252 G N 2.199 110.961 108.800 -0.064 0.000 2.157 252 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.239 252 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.239 252 G C -0.336 174.136 174.900 -0.713 0.000 0.982 252 G CA -0.361 44.508 45.100 -0.385 0.000 0.650 252 G HN 0.367 nan 8.290 nan 0.000 0.527 253 F N -0.314 119.643 119.950 0.011 0.000 2.578 253 F HA 0.658 5.183 4.527 -0.004 0.000 0.311 253 F C 0.284 176.090 175.800 0.010 0.000 1.094 253 F CA -0.929 57.080 58.000 0.014 0.000 0.923 253 F CB 2.273 41.290 39.000 0.029 0.000 1.230 253 F HN 0.361 nan 8.300 nan 0.000 0.450 254 V N 0.628 120.652 119.914 0.183 0.000 2.513 254 V HA 0.633 4.753 4.120 -0.000 0.000 0.299 254 V C -0.180 175.969 176.094 0.091 0.000 1.035 254 V CA -1.016 61.345 62.300 0.101 0.000 0.889 254 V CB 1.479 33.330 31.823 0.047 0.000 0.988 254 V HN 0.654 nan 8.190 nan 0.000 0.440 255 I N 5.307 125.907 120.570 0.052 0.000 2.556 255 I HA 0.290 4.460 4.170 -0.000 0.000 0.284 255 I C -1.203 174.912 176.117 -0.004 0.000 1.114 255 I CA -0.895 60.409 61.300 0.007 0.000 1.418 255 I CB 0.205 38.193 38.000 -0.020 0.000 1.394 255 I HN 0.640 nan 8.210 nan 0.000 0.552 256 P HA 0.000 nan 4.420 nan 0.000 0.000 256 P CA 0.000 63.095 63.100 -0.008 0.000 0.000 256 P CB 0.000 31.695 31.700 -0.009 0.000 0.000