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_B DATA FIRST_RESID 191 DATA SEQUENCE DEAAELMQQV NVLKLTVEDL EKERDFYFGK LRNIELICQE NEGXXDPVLQ DATA SEQUENCE RIVDILYATD EGFVIP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 191 D C 0.000 176.300 176.300 -0.001 0.000 2.045 191 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 191 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 192 E N 0.634 120.834 120.200 -0.001 0.000 2.106 192 E HA -0.001 4.349 4.350 -0.001 0.000 0.192 192 E C 1.778 178.378 176.600 -0.001 0.000 0.984 192 E CA 1.001 57.401 56.400 -0.001 0.000 0.806 192 E CB 0.085 29.785 29.700 -0.000 0.000 0.750 192 E HN 0.296 nan 8.360 nan 0.000 0.458 193 A N 1.136 123.955 122.820 -0.001 0.000 2.014 193 A HA 0.040 4.360 4.320 -0.001 0.000 0.218 193 A C 2.281 179.864 177.584 -0.001 0.000 1.163 193 A CA 1.245 53.281 52.037 -0.001 0.000 0.652 193 A CB -0.226 18.773 19.000 -0.001 0.000 0.808 193 A HN 0.264 nan 8.150 nan 0.000 0.449 194 A N 0.985 123.804 122.820 -0.001 0.000 1.873 194 A HA -0.148 4.172 4.320 -0.001 0.000 0.215 194 A C 1.940 179.524 177.584 -0.001 0.000 1.186 194 A CA 1.626 53.662 52.037 -0.001 0.000 0.616 194 A CB -0.522 18.478 19.000 -0.001 0.000 0.823 194 A HN 0.752 nan 8.150 nan 0.000 0.442 195 E N -0.340 119.860 120.200 -0.001 0.000 2.435 195 E HA 0.068 4.417 4.350 -0.001 0.000 0.195 195 E C 1.600 178.200 176.600 -0.001 0.000 1.029 195 E CA 0.444 56.844 56.400 -0.001 0.000 0.865 195 E CB -0.248 29.452 29.700 -0.000 0.000 0.833 195 E HN 0.563 nan 8.360 nan 0.000 0.510 196 L N 0.166 121.388 121.223 -0.001 0.000 2.127 196 L HA 0.061 4.400 4.340 -0.001 0.000 0.203 196 L C 2.641 179.510 176.870 -0.001 0.000 1.080 196 L CA 0.658 55.498 54.840 -0.001 0.000 0.768 196 L CB -0.251 41.808 42.059 -0.001 0.000 0.924 196 L HN 0.177 nan 8.230 nan 0.000 0.444 197 M N -0.626 118.973 119.600 -0.001 0.000 2.202 197 M HA -0.259 4.221 4.480 -0.001 0.000 0.262 197 M C 2.285 178.584 176.300 -0.001 0.000 1.063 197 M CA 1.567 56.866 55.300 -0.001 0.000 1.097 197 M CB -0.310 32.289 32.600 -0.002 0.000 1.382 197 M HN 0.214 nan 8.290 nan 0.000 0.413 198 Q N 0.632 120.431 119.800 -0.001 0.000 2.079 198 Q HA -0.174 4.166 4.340 -0.001 0.000 0.200 198 Q C 1.831 177.831 176.000 -0.001 0.000 0.974 198 Q CA 1.755 57.558 55.803 -0.001 0.000 0.840 198 Q CB -0.197 28.540 28.738 -0.001 0.000 0.898 198 Q HN 0.552 nan 8.270 nan 0.000 0.430 199 Q N -1.066 118.734 119.800 -0.001 0.000 2.137 199 Q HA -0.056 4.283 4.340 -0.001 0.000 0.198 199 Q C 1.895 177.894 176.000 -0.000 0.000 0.960 199 Q CA 1.186 56.989 55.803 -0.000 0.000 0.847 199 Q CB 0.208 28.946 28.738 0.000 0.000 0.915 199 Q HN 0.312 nan 8.270 nan 0.000 0.448 200 V N 1.935 121.848 119.914 -0.001 0.000 2.287 200 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 200 V C 1.934 178.027 176.094 -0.002 0.000 1.053 200 V CA 1.972 64.271 62.300 -0.001 0.000 1.027 200 V CB -0.709 31.113 31.823 -0.002 0.000 0.646 200 V HN 0.443 nan 8.190 nan 0.000 0.447 201 N N 0.197 118.896 118.700 -0.002 0.000 2.069 201 N HA -0.140 4.599 4.740 -0.001 0.000 0.191 201 N C 1.778 177.287 175.510 -0.002 0.000 1.031 201 N CA 1.486 54.534 53.050 -0.002 0.000 0.852 201 N CB -0.660 37.825 38.487 -0.002 0.000 1.018 201 N HN 0.362 nan 8.380 nan 0.000 0.423 202 V N 1.608 121.521 119.914 -0.002 0.000 2.343 202 V HA -0.160 3.959 4.120 -0.001 0.000 0.247 202 V C 2.364 178.457 176.094 -0.001 0.000 1.051 202 V CA 1.180 63.480 62.300 -0.001 0.000 1.036 202 V CB -0.464 31.359 31.823 -0.000 0.000 0.654 202 V HN 0.238 nan 8.190 nan 0.000 0.451 203 L N -0.765 120.458 121.223 -0.000 0.000 2.093 203 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 203 L C 2.535 179.405 176.870 -0.000 0.000 1.085 203 L CA 1.479 56.319 54.840 0.001 0.000 0.755 203 L CB -0.501 41.558 42.059 0.001 0.000 0.904 203 L HN 0.262 nan 8.230 nan 0.000 0.435 204 K N 0.113 120.512 120.400 -0.002 0.000 2.097 204 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 204 K C 2.032 178.630 176.600 -0.003 0.000 1.049 204 K CA 1.162 57.447 56.287 -0.003 0.000 0.933 204 K CB -0.108 32.390 32.500 -0.003 0.000 0.717 204 K HN 0.242 nan 8.250 nan 0.000 0.442 205 L N 0.304 121.525 121.223 -0.004 0.000 2.156 205 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 205 L C 2.183 179.050 176.870 -0.004 0.000 1.095 205 L CA 1.136 55.973 54.840 -0.005 0.000 0.770 205 L CB -0.724 41.331 42.059 -0.006 0.000 0.914 205 L HN 0.229 nan 8.230 nan 0.000 0.439 206 T N -0.674 113.879 114.554 -0.001 0.000 2.777 206 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 206 T C 2.055 176.758 174.700 0.004 0.000 1.040 206 T CA 1.048 63.149 62.100 0.002 0.000 1.141 206 T CB -0.301 68.570 68.868 0.006 0.000 0.868 206 T HN 0.039 nan 8.240 nan 0.000 0.444 207 V N 1.575 121.491 119.914 0.003 0.000 2.255 207 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 207 V C 2.623 178.717 176.094 0.001 0.000 1.051 207 V CA 1.977 64.279 62.300 0.004 0.000 1.018 207 V CB -0.614 31.210 31.823 0.001 0.000 0.641 207 V HN 0.539 nan 8.190 nan 0.000 0.445 208 E N -0.001 120.197 120.200 -0.003 0.000 2.038 208 E HA -0.294 4.055 4.350 -0.001 0.000 0.195 208 E C 1.941 178.534 176.600 -0.012 0.000 1.000 208 E CA 1.800 58.196 56.400 -0.007 0.000 0.803 208 E CB -0.143 29.551 29.700 -0.010 0.000 0.750 208 E HN 0.601 nan 8.360 nan 0.000 0.448 209 D N 0.409 120.801 120.400 -0.014 0.000 2.133 209 D HA -0.182 4.457 4.640 -0.001 0.000 0.195 209 D C 2.063 178.354 176.300 -0.016 0.000 0.997 209 D CA 0.934 54.921 54.000 -0.021 0.000 0.840 209 D CB -0.232 40.558 40.800 -0.018 0.000 0.947 209 D HN 0.262 nan 8.370 nan 0.000 0.452 210 L N 0.478 121.703 121.223 0.003 0.000 2.156 210 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 210 L C 2.274 179.157 176.870 0.022 0.000 1.095 210 L CA 0.955 55.808 54.840 0.022 0.000 0.770 210 L CB -0.221 41.859 42.059 0.036 0.000 0.914 210 L HN 0.007 nan 8.230 nan 0.000 0.439 211 E N 0.113 120.320 120.200 0.012 0.000 2.072 211 E HA -0.206 4.144 4.350 -0.001 0.000 0.190 211 E C 2.131 178.735 176.600 0.006 0.000 0.982 211 E CA 0.908 57.315 56.400 0.013 0.000 0.803 211 E CB 0.065 29.768 29.700 0.004 0.000 0.755 211 E HN 0.371 nan 8.360 nan 0.000 0.453 212 K N 0.965 121.356 120.400 -0.014 0.000 2.032 212 K HA -0.227 4.092 4.320 -0.001 0.000 0.209 212 K C 2.199 178.761 176.600 -0.064 0.000 1.048 212 K CA 1.551 57.818 56.287 -0.034 0.000 0.927 212 K CB -0.060 32.403 32.500 -0.061 0.000 0.712 212 K HN 0.083 nan 8.250 nan 0.000 0.441 213 E N 0.733 120.878 120.200 -0.091 0.000 2.077 213 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 213 E C 2.217 178.702 176.600 -0.191 0.000 0.989 213 E CA 0.925 57.208 56.400 -0.196 0.000 0.800 213 E CB 0.097 29.742 29.700 -0.092 0.000 0.746 213 E HN 0.143 nan 8.360 nan 0.000 0.452 214 R N 0.444 120.950 120.500 0.009 0.000 2.075 214 R HA -0.154 4.186 4.340 -0.001 0.000 0.232 214 R C 1.421 177.810 176.300 0.148 0.000 1.126 214 R CA 1.881 58.056 56.100 0.126 0.000 0.963 214 R CB -0.179 30.194 30.300 0.122 0.000 0.858 214 R HN 0.175 nan 8.270 nan 0.000 0.435 215 D N 0.235 120.696 120.400 0.103 0.000 2.097 215 D HA -0.181 4.459 4.640 -0.001 0.000 0.195 215 D C 1.585 177.995 176.300 0.183 0.000 0.989 215 D CA 1.060 55.146 54.000 0.145 0.000 0.827 215 D CB -0.504 40.353 40.800 0.095 0.000 0.966 215 D HN 0.165 nan 8.370 nan 0.000 0.456 216 F N 0.835 120.736 119.950 -0.083 0.000 2.065 216 F HA -0.313 4.214 4.527 -0.000 0.000 0.298 216 F C 2.042 177.831 175.800 -0.017 0.000 1.112 216 F CA 1.507 59.428 58.000 -0.131 0.000 1.212 216 F CB -0.511 38.282 39.000 -0.344 0.000 0.975 216 F HN -0.033 nan 8.300 nan 0.000 0.476 217 Y N -1.372 119.011 120.300 0.137 0.000 2.263 217 Y HA -0.148 4.401 4.550 -0.001 0.000 0.292 217 Y C 2.308 178.218 175.900 0.016 0.000 1.130 217 Y CA 0.936 59.040 58.100 0.008 0.000 1.179 217 Y CB -1.617 36.898 38.460 0.092 0.000 0.998 217 Y HN 0.193 nan 8.280 nan 0.000 0.532 218 F N 0.576 120.595 119.950 0.116 0.000 2.171 218 F HA -0.048 4.479 4.527 -0.001 0.000 0.300 218 F C 2.332 178.139 175.800 0.012 0.000 1.090 218 F CA 1.470 59.506 58.000 0.059 0.000 1.293 218 F CB -0.576 38.464 39.000 0.066 0.000 1.013 218 F HN 0.014 nan 8.300 nan 0.000 0.486 219 G N 0.090 108.936 108.800 0.076 0.000 2.418 219 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.217 219 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.217 219 G C 1.732 176.535 174.900 -0.161 0.000 1.158 219 G CA 0.820 45.901 45.100 -0.033 0.000 0.771 219 G HN 0.325 nan 8.290 nan 0.000 0.545 220 K N -0.073 120.210 120.400 -0.196 0.000 2.063 220 K HA 0.039 4.359 4.320 -0.001 0.000 0.208 220 K C 2.472 178.954 176.600 -0.198 0.000 1.048 220 K CA 0.850 57.014 56.287 -0.205 0.000 0.928 220 K CB -0.285 32.083 32.500 -0.220 0.000 0.713 220 K HN 0.269 nan 8.250 nan 0.000 0.442 221 L N 0.436 121.515 121.223 -0.241 0.000 2.093 221 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 221 L C 2.609 179.278 176.870 -0.335 0.000 1.085 221 L CA 0.822 55.490 54.840 -0.287 0.000 0.755 221 L CB -0.320 41.543 42.059 -0.327 0.000 0.904 221 L HN 0.126 nan 8.230 nan 0.000 0.435 222 R N 0.387 120.627 120.500 -0.433 0.000 2.062 222 R HA -0.096 4.243 4.340 -0.001 0.000 0.231 222 R C 2.042 178.242 176.300 -0.166 0.000 1.136 222 R CA 1.193 57.107 56.100 -0.310 0.000 0.948 222 R CB -0.894 29.235 30.300 -0.285 0.000 0.845 222 R HN 0.421 nan 8.270 nan 0.000 0.430 223 N N 0.966 119.580 118.700 -0.143 0.000 2.137 223 N HA -0.163 4.576 4.740 -0.001 0.000 0.190 223 N C 1.968 177.419 175.510 -0.098 0.000 1.017 223 N CA 1.253 54.244 53.050 -0.099 0.000 0.859 223 N CB -0.316 38.117 38.487 -0.090 0.000 1.002 223 N HN 0.280 nan 8.380 nan 0.000 0.428 224 I N 1.090 121.585 120.570 -0.124 0.000 2.252 224 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 224 I C 2.445 178.491 176.117 -0.118 0.000 1.102 224 I CA 0.898 62.127 61.300 -0.118 0.000 1.385 224 I CB -0.263 37.656 38.000 -0.134 0.000 1.064 224 I HN 0.182 nan 8.210 nan 0.000 0.414 225 E N 1.103 121.223 120.200 -0.134 0.000 2.118 225 E HA -0.264 4.086 4.350 -0.001 0.000 0.195 225 E C 2.235 178.802 176.600 -0.056 0.000 0.992 225 E CA 1.310 57.648 56.400 -0.105 0.000 0.804 225 E CB 0.080 29.736 29.700 -0.074 0.000 0.741 225 E HN 0.222 nan 8.360 nan 0.000 0.458 226 L N 0.981 122.172 121.223 -0.055 0.000 1.989 226 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 226 L C 2.336 179.187 176.870 -0.032 0.000 1.071 226 L CA 1.591 56.411 54.840 -0.033 0.000 0.749 226 L CB -0.740 41.299 42.059 -0.034 0.000 0.890 226 L HN 0.291 nan 8.230 nan 0.000 0.431 227 I N -1.615 118.929 120.570 -0.044 0.000 2.151 227 I HA -0.420 3.750 4.170 -0.001 0.000 0.243 227 I C 2.567 178.661 176.117 -0.039 0.000 1.080 227 I CA 1.343 62.619 61.300 -0.040 0.000 1.339 227 I CB -0.458 37.514 38.000 -0.047 0.000 1.039 227 I HN 0.343 nan 8.210 nan 0.000 0.409 228 C N 0.474 119.742 119.300 -0.052 0.000 2.432 228 C HA -0.181 4.278 4.460 -0.001 0.000 0.277 228 C C 2.166 177.142 174.990 -0.024 0.000 1.249 228 C CA 0.753 59.739 59.018 -0.052 0.000 1.725 228 C CB -1.329 26.357 27.740 -0.091 0.000 2.028 228 C HN 0.559 nan 8.230 nan 0.000 0.477 229 Q N 0.598 120.392 119.800 -0.009 0.000 2.639 229 Q HA 0.190 4.529 4.340 -0.001 0.000 0.301 229 Q C 0.210 176.212 176.000 0.004 0.000 1.029 229 Q CA 0.549 56.360 55.803 0.012 0.000 0.936 229 Q CB -0.303 28.456 28.738 0.035 0.000 1.354 229 Q HN 0.686 nan 8.270 nan 0.000 0.417 230 E N 0.109 120.307 120.200 -0.004 0.000 2.617 230 E HA 0.132 4.482 4.350 -0.001 0.000 0.208 230 E C -0.022 176.574 176.600 -0.006 0.000 0.888 230 E CA -0.080 56.317 56.400 -0.005 0.000 1.485 230 E CB 0.754 30.449 29.700 -0.009 0.000 1.482 230 E HN 0.394 nan 8.360 nan 0.000 0.813 231 N N 2.082 120.776 118.700 -0.010 0.000 2.699 231 N HA 0.114 4.854 4.740 -0.001 0.000 0.317 231 N C -1.003 174.501 175.510 -0.009 0.000 1.661 231 N CA 0.077 53.120 53.050 -0.012 0.000 0.979 231 N CB 0.774 39.251 38.487 -0.018 0.000 1.329 231 N HN 0.053 nan 8.380 nan 0.000 0.497 232 E N 1.141 121.339 120.200 -0.003 0.000 1.941 232 E HA 0.314 4.664 4.350 -0.001 0.000 0.275 232 E C 0.673 177.273 176.600 0.000 0.000 1.113 232 E CA -0.307 56.094 56.400 0.002 0.000 0.878 232 E CB 0.674 30.380 29.700 0.010 0.000 1.070 232 E HN 0.517 nan 8.360 nan 0.000 0.399 237 P HA -0.092 nan 4.420 nan 0.000 0.225 237 P C 1.235 178.520 177.300 -0.025 0.000 1.148 237 P CA 0.416 63.505 63.100 -0.019 0.000 0.779 237 P CB 0.536 32.226 31.700 -0.016 0.000 0.780 238 V N -0.136 119.761 119.914 -0.028 0.000 2.283 238 V HA -0.145 3.975 4.120 -0.001 0.000 0.239 238 V C 2.597 178.664 176.094 -0.045 0.000 1.035 238 V CA 1.229 63.508 62.300 -0.035 0.000 1.018 238 V CB -1.201 30.603 31.823 -0.032 0.000 0.658 238 V HN -0.043 nan 8.190 nan 0.000 0.459 239 L N 0.839 122.035 121.223 -0.045 0.000 2.265 239 L HA -0.205 4.135 4.340 -0.001 0.000 0.215 239 L C 2.664 179.494 176.870 -0.067 0.000 1.117 239 L CA 1.885 56.691 54.840 -0.058 0.000 0.782 239 L CB -0.781 41.248 42.059 -0.049 0.000 0.914 239 L HN 0.590 nan 8.230 nan 0.000 0.441 240 Q N -0.848 118.922 119.800 -0.050 0.000 2.245 240 Q HA -0.199 4.141 4.340 -0.001 0.000 0.201 240 Q C 2.226 178.191 176.000 -0.059 0.000 0.955 240 Q CA 0.970 56.744 55.803 -0.049 0.000 0.870 240 Q CB -0.340 28.383 28.738 -0.025 0.000 0.945 240 Q HN 0.432 nan 8.270 nan 0.000 0.461 241 R N 0.959 121.426 120.500 -0.056 0.000 2.090 241 R HA 0.022 4.362 4.340 -0.001 0.000 0.228 241 R C 2.176 178.424 176.300 -0.086 0.000 1.110 241 R CA 0.965 57.030 56.100 -0.059 0.000 0.973 241 R CB -0.113 30.159 30.300 -0.046 0.000 0.869 241 R HN 0.305 nan 8.270 nan 0.000 0.440 242 I N 0.270 120.781 120.570 -0.099 0.000 2.208 242 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 242 I C 2.030 178.026 176.117 -0.203 0.000 1.097 242 I CA 1.114 62.336 61.300 -0.130 0.000 1.363 242 I CB -0.089 37.841 38.000 -0.117 0.000 1.051 242 I HN 0.078 nan 8.210 nan 0.000 0.413 243 V N 0.478 120.255 119.914 -0.228 0.000 2.427 243 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 243 V C 1.995 177.861 176.094 -0.380 0.000 1.051 243 V CA 1.820 63.880 62.300 -0.401 0.000 1.048 243 V CB -0.620 31.038 31.823 -0.275 0.000 0.666 243 V HN 0.378 nan 8.190 nan 0.000 0.456 244 D N 0.024 120.324 120.400 -0.166 0.000 2.144 244 D HA -0.106 4.534 4.640 -0.001 0.000 0.199 244 D C 2.025 178.275 176.300 -0.083 0.000 0.984 244 D CA 1.193 55.149 54.000 -0.073 0.000 0.834 244 D CB -0.140 40.638 40.800 -0.036 0.000 0.955 244 D HN 0.395 nan 8.370 nan 0.000 0.465 245 I N 0.487 120.986 120.570 -0.120 0.000 2.113 245 I HA -0.265 3.905 4.170 -0.001 0.000 0.238 245 I C 2.410 178.452 176.117 -0.124 0.000 1.070 245 I CA 0.774 62.010 61.300 -0.107 0.000 1.332 245 I CB -0.278 37.658 38.000 -0.108 0.000 1.044 245 I HN -0.024 nan 8.210 nan 0.000 0.402 246 L N -0.465 120.626 121.223 -0.220 0.000 2.051 246 L HA -0.277 4.062 4.340 -0.001 0.000 0.214 246 L C 2.257 179.119 176.870 -0.012 0.000 1.076 246 L CA 1.564 56.271 54.840 -0.222 0.000 0.758 246 L CB -0.830 40.963 42.059 -0.443 0.000 0.890 246 L HN 0.318 nan 8.230 nan 0.000 0.433 247 Y N -0.260 120.019 120.300 -0.035 0.000 2.466 247 Y HA 0.344 4.894 4.550 -0.001 0.000 0.272 247 Y C 1.433 177.325 175.900 -0.014 0.000 1.169 247 Y CA -0.899 57.191 58.100 -0.017 0.000 1.285 247 Y CB -0.999 37.456 38.460 -0.009 0.000 1.078 247 Y HN 0.001 nan 8.280 nan 0.000 0.523 248 A N 1.200 124.084 122.820 0.106 0.000 2.520 248 A HA 0.376 4.696 4.320 -0.001 0.000 0.245 248 A C 0.745 178.351 177.584 0.037 0.000 1.072 248 A CA 0.421 52.489 52.037 0.051 0.000 0.761 248 A CB -0.296 18.709 19.000 0.007 0.000 1.004 248 A HN 0.311 nan 8.150 nan 0.000 0.499 249 T N -0.023 114.560 114.554 0.049 0.000 2.885 249 T HA 0.656 5.005 4.350 -0.001 0.000 0.285 249 T C -0.849 173.899 174.700 0.081 0.000 1.019 249 T CA -0.713 61.429 62.100 0.070 0.000 1.010 249 T CB 1.810 70.735 68.868 0.095 0.000 1.022 249 T HN 0.567 nan 8.240 nan 0.000 0.466 250 D N -0.011 120.476 120.400 0.146 0.000 2.493 250 D HA 0.273 4.913 4.640 -0.001 0.000 0.239 250 D C -0.592 175.861 176.300 0.255 0.000 1.049 250 D CA -0.835 53.272 54.000 0.179 0.000 1.008 250 D CB 2.203 43.108 40.800 0.175 0.000 1.398 250 D HN 0.731 nan 8.370 nan 0.000 0.513 251 E N 0.060 120.361 120.200 0.168 0.000 2.558 251 E HA 0.264 4.614 4.350 -0.001 0.000 0.255 251 E C 0.414 177.065 176.600 0.085 0.000 0.968 251 E CA 1.096 57.560 56.400 0.107 0.000 0.939 251 E CB -0.020 29.718 29.700 0.063 0.000 0.921 251 E HN 0.688 nan 8.360 nan 0.000 0.477 252 G N 3.738 112.517 108.800 -0.034 0.000 2.159 252 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.227 252 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.227 252 G C -0.394 174.154 174.900 -0.587 0.000 0.986 252 G CA -0.129 44.794 45.100 -0.296 0.000 0.651 252 G HN 0.444 nan 8.290 nan 0.000 0.523 253 F N -0.127 119.836 119.950 0.021 0.000 2.569 253 F HA 0.662 5.188 4.527 -0.001 0.000 0.312 253 F C 0.204 176.018 175.800 0.024 0.000 1.109 253 F CA -0.934 57.082 58.000 0.027 0.000 0.919 253 F CB 2.485 41.511 39.000 0.043 0.000 1.211 253 F HN 0.373 nan 8.300 nan 0.000 0.446 254 V N 1.659 121.691 119.914 0.198 0.000 2.588 254 V HA 0.556 4.676 4.120 -0.001 0.000 0.304 254 V C -0.348 175.810 176.094 0.107 0.000 1.042 254 V CA -1.013 61.355 62.300 0.112 0.000 0.877 254 V CB 1.782 33.636 31.823 0.053 0.000 0.996 254 V HN 0.839 nan 8.190 nan 0.000 0.425 255 I N 6.174 126.782 120.570 0.063 0.000 2.587 255 I HA 0.396 4.566 4.170 -0.001 0.000 0.284 255 I C -1.402 174.717 176.117 0.004 0.000 1.134 255 I CA -0.824 60.486 61.300 0.018 0.000 1.410 255 I CB 1.086 39.052 38.000 -0.058 0.000 1.392 255 I HN 0.761 nan 8.210 nan 0.000 0.545 256 P HA 0.000 nan 4.420 nan 0.000 0.216 256 P CA 0.000 63.110 63.100 0.016 0.000 0.800 256 P CB 0.000 31.728 31.700 0.046 0.000 0.726