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 1g2f_1_F DATA FIRST_RESID 202 DATA SEQUENCE ERPYACPVES CDRRFSQKTN LDTHIRIHTG QKPFQCRICM RNFSQQASLN DATA SEQUENCE AHIRTHTGEK PFACDICGRK FATLHTRTRH TKIHLRQ 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 202 E HA 0.000 nan 4.350 nan 0.000 0.291 202 E C 0.000 176.607 176.600 0.012 0.000 1.382 202 E CA 0.000 56.401 56.400 0.001 0.000 0.976 202 E CB 0.000 29.703 29.700 0.004 0.000 0.812 203 R N 1.998 122.497 120.500 -0.001 0.000 2.755 203 R HA 0.300 4.640 4.340 -0.000 0.000 0.268 203 R C -2.154 174.139 176.300 -0.013 0.000 1.295 203 R CA -1.453 54.656 56.100 0.015 0.000 1.379 203 R CB 1.045 31.333 30.300 -0.021 0.000 1.170 203 R HN 0.207 nan 8.270 nan 0.000 0.584 204 P HA -0.061 nan 4.420 nan 0.000 0.213 204 P C -0.187 177.001 177.300 -0.186 0.000 1.169 204 P CA 0.766 63.737 63.100 -0.215 0.000 0.885 204 P CB 0.024 31.442 31.700 -0.470 0.000 0.779 205 Y N 0.598 120.958 120.300 0.099 0.000 2.784 205 Y HA 0.274 4.824 4.550 -0.000 0.000 0.355 205 Y C 0.935 176.949 175.900 0.190 0.000 1.198 205 Y CA -0.843 57.343 58.100 0.143 0.000 1.588 205 Y CB -0.860 37.703 38.460 0.172 0.000 1.220 205 Y HN -0.037 nan 8.280 nan 0.000 0.517 206 A N 2.928 125.891 122.820 0.239 0.000 2.324 206 A HA 0.440 4.760 4.320 -0.000 0.000 0.330 206 A C -0.472 177.256 177.584 0.240 0.000 1.165 206 A CA -0.892 51.261 52.037 0.192 0.000 0.813 206 A CB 0.600 19.653 19.000 0.088 0.000 1.197 206 A HN 0.896 nan 8.150 nan 0.000 0.484 207 C N 3.718 123.185 119.300 0.279 0.000 2.634 207 C HA 0.321 4.781 4.460 -0.000 0.000 0.418 207 C C -0.846 174.249 174.990 0.174 0.000 1.373 207 C CA -0.898 58.313 59.018 0.323 0.000 1.756 207 C CB -0.301 27.720 27.740 0.469 0.000 2.589 207 C HN 0.732 nan 8.230 nan 0.000 0.602 208 P HA -0.004 nan 4.420 nan 0.000 0.226 208 P C 0.033 177.334 177.300 0.001 0.000 1.153 208 P CA 0.612 63.745 63.100 0.055 0.000 0.777 208 P CB -0.098 31.629 31.700 0.044 0.000 0.794 209 V N 1.828 121.716 119.914 -0.044 0.000 2.572 209 V HA -0.029 4.091 4.120 -0.000 0.000 0.291 209 V C 1.701 177.773 176.094 -0.037 0.000 1.039 209 V CA 0.286 62.512 62.300 -0.124 0.000 1.055 209 V CB 0.611 32.204 31.823 -0.384 0.000 0.969 209 V HN 0.152 nan 8.190 nan 0.000 0.482 210 E N 2.681 122.862 120.200 -0.033 0.000 2.072 210 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 210 E C 1.894 178.495 176.600 0.002 0.000 0.985 210 E CA 1.427 57.822 56.400 -0.008 0.000 0.801 210 E CB -0.138 29.556 29.700 -0.010 0.000 0.750 210 E HN 0.778 nan 8.360 nan 0.000 0.452 211 S N 0.596 116.292 115.700 -0.008 0.000 2.547 211 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 211 S C 1.832 176.460 174.600 0.047 0.000 0.980 211 S CA 0.657 58.864 58.200 0.012 0.000 0.941 211 S CB -0.313 62.890 63.200 0.004 0.000 0.763 211 S HN 0.371 nan 8.310 nan 0.000 0.532 212 C N 1.237 120.575 119.300 0.063 0.000 3.162 212 C HA 0.237 4.697 4.460 -0.000 0.000 0.253 212 C C -0.543 174.507 174.990 0.099 0.000 1.906 212 C CA 0.260 59.363 59.018 0.143 0.000 1.580 212 C CB -0.471 27.443 27.740 0.290 0.000 1.529 212 C HN 0.487 nan 8.230 nan 0.000 0.769 213 D N 0.553 121.009 120.400 0.093 0.000 2.767 213 D HA -0.093 4.547 4.640 -0.000 0.000 0.239 213 D C -0.352 175.934 176.300 -0.023 0.000 1.103 213 D CA 0.863 54.884 54.000 0.036 0.000 0.710 213 D CB -1.261 39.545 40.800 0.011 0.000 1.084 213 D HN 0.586 nan 8.370 nan 0.000 0.435 214 R N 1.028 121.507 120.500 -0.034 0.000 2.486 214 R HA 0.686 5.026 4.340 -0.000 0.000 0.286 214 R C -0.145 175.934 176.300 -0.368 0.000 0.999 214 R CA -0.323 55.604 56.100 -0.289 0.000 0.993 214 R CB 0.935 30.950 30.300 -0.476 0.000 1.084 214 R HN 0.045 nan 8.270 nan 0.000 0.487 215 R N 3.178 123.281 120.500 -0.661 0.000 2.725 215 R HA 0.508 4.848 4.340 -0.000 0.000 0.277 215 R C -1.049 174.786 176.300 -0.775 0.000 0.987 215 R CA -0.683 55.139 56.100 -0.463 0.000 0.901 215 R CB 1.578 31.760 30.300 -0.198 0.000 1.207 215 R HN 0.432 nan 8.270 nan 0.000 0.463 216 F N -1.112 118.883 119.950 0.075 0.000 2.613 216 F HA 0.336 4.863 4.527 -0.000 0.000 0.314 216 F C 1.156 177.071 175.800 0.192 0.000 1.075 216 F CA -0.809 57.248 58.000 0.095 0.000 0.945 216 F CB 2.218 41.262 39.000 0.074 0.000 1.310 216 F HN 0.384 nan 8.300 nan 0.000 0.467 217 S N -0.867 115.042 115.700 0.348 0.000 2.404 217 S HA 0.043 4.513 4.470 -0.000 0.000 0.223 217 S C 0.272 175.094 174.600 0.370 0.000 1.040 217 S CA 0.412 58.790 58.200 0.298 0.000 0.957 217 S CB -0.059 63.242 63.200 0.170 0.000 0.826 217 S HN 0.540 nan 8.310 nan 0.000 0.491 218 Q N 0.734 120.652 119.800 0.196 0.000 2.230 218 Q HA 0.334 4.674 4.340 -0.000 0.000 0.253 218 Q C 0.539 176.314 176.000 -0.375 0.000 0.919 218 Q CA -0.337 55.447 55.803 -0.033 0.000 0.908 218 Q CB 1.319 30.040 28.738 -0.028 0.000 1.245 218 Q HN 0.090 nan 8.270 nan 0.000 0.437 219 K N 1.048 120.994 120.400 -0.755 0.000 2.148 219 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 219 K C 1.344 177.698 176.600 -0.409 0.000 1.050 219 K CA 1.527 57.283 56.287 -0.885 0.000 0.942 219 K CB 0.204 32.246 32.500 -0.762 0.000 0.724 219 K HN 0.667 nan 8.250 nan 0.000 0.446 220 T N 1.497 115.888 114.554 -0.272 0.000 2.652 220 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 220 T C 1.462 176.029 174.700 -0.221 0.000 1.039 220 T CA 1.606 63.600 62.100 -0.177 0.000 1.153 220 T CB -0.393 68.410 68.868 -0.107 0.000 0.863 220 T HN 0.298 nan 8.240 nan 0.000 0.428 221 N N 1.312 119.849 118.700 -0.272 0.000 2.223 221 N HA -0.036 4.703 4.740 -0.000 0.000 0.185 221 N C 1.740 176.719 175.510 -0.884 0.000 1.016 221 N CA 0.596 53.389 53.050 -0.429 0.000 0.863 221 N CB -0.613 37.715 38.487 -0.264 0.000 0.983 221 N HN 0.270 nan 8.380 nan 0.000 0.429 222 L N 1.419 122.181 121.223 -0.769 0.000 2.027 222 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 222 L C 1.320 178.032 176.870 -0.263 0.000 1.074 222 L CA 1.843 56.308 54.840 -0.625 0.000 0.745 222 L CB -0.694 41.293 42.059 -0.121 0.000 0.898 222 L HN -0.064 nan 8.230 nan 0.000 0.433 223 D N -0.726 119.554 120.400 -0.200 0.000 2.123 223 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 223 D C 2.070 178.319 176.300 -0.086 0.000 0.992 223 D CA 1.938 55.877 54.000 -0.101 0.000 0.833 223 D CB -0.436 40.312 40.800 -0.085 0.000 0.954 223 D HN 0.380 nan 8.370 nan 0.000 0.455 224 T N -0.308 114.176 114.554 -0.117 0.000 2.746 224 T HA -0.203 4.146 4.350 -0.000 0.000 0.267 224 T C 1.759 176.423 174.700 -0.060 0.000 1.039 224 T CA 1.629 63.691 62.100 -0.064 0.000 1.142 224 T CB -0.394 68.428 68.868 -0.077 0.000 0.866 224 T HN 0.318 nan 8.240 nan 0.000 0.444 225 H N 1.031 119.972 119.070 -0.216 0.000 2.353 225 H HA 0.082 4.638 4.556 -0.000 0.000 0.300 225 H C 1.962 177.266 175.328 -0.039 0.000 1.090 225 H CA 1.333 57.309 56.048 -0.120 0.000 1.327 225 H CB -0.585 29.104 29.762 -0.123 0.000 1.383 225 H HN 0.345 nan 8.280 nan 0.000 0.508 226 I N 1.007 121.464 120.570 -0.188 0.000 2.454 226 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 226 I C 2.384 178.445 176.117 -0.093 0.000 1.156 226 I CA 1.474 62.714 61.300 -0.100 0.000 1.433 226 I CB -0.331 37.687 38.000 0.031 0.000 1.082 226 I HN 0.413 nan 8.210 nan 0.000 0.432 227 R N 2.131 122.575 120.500 -0.093 0.000 2.316 227 R HA -0.071 4.269 4.340 -0.000 0.000 0.202 227 R C 1.998 178.245 176.300 -0.089 0.000 1.029 227 R CA 0.989 57.058 56.100 -0.053 0.000 1.018 227 R CB -0.738 29.557 30.300 -0.009 0.000 0.888 227 R HN 0.560 nan 8.270 nan 0.000 0.471 228 I N -2.567 117.878 120.570 -0.209 0.000 3.059 228 I HA 0.012 4.182 4.170 -0.000 0.000 0.270 228 I C 1.210 177.177 176.117 -0.250 0.000 1.238 228 I CA 0.524 61.683 61.300 -0.235 0.000 1.478 228 I CB -0.197 37.626 38.000 -0.295 0.000 1.097 228 I HN 0.048 nan 8.210 nan 0.000 0.455 229 H N 1.451 120.453 119.070 -0.113 0.000 2.418 229 H HA 0.052 4.607 4.556 -0.000 0.000 0.300 229 H C 2.400 177.698 175.328 -0.050 0.000 1.041 229 H CA 2.032 58.033 56.048 -0.077 0.000 1.364 229 H CB -0.144 29.565 29.762 -0.088 0.000 1.439 229 H HN 0.494 nan 8.280 nan 0.000 0.540 230 T N -2.228 112.371 114.554 0.074 0.000 3.088 230 T HA 0.131 4.481 4.350 -0.000 0.000 0.259 230 T C 1.684 176.388 174.700 0.007 0.000 1.122 230 T CA 0.805 62.925 62.100 0.032 0.000 1.095 230 T CB -0.232 68.647 68.868 0.019 0.000 0.930 230 T HN 0.494 nan 8.240 nan 0.000 0.508 231 G N 1.434 110.230 108.800 -0.008 0.000 2.198 231 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 231 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 231 G C -0.168 174.722 174.900 -0.017 0.000 1.025 231 G CA -0.073 45.016 45.100 -0.019 0.000 0.769 231 G HN 0.620 nan 8.290 nan 0.000 0.507 232 Q N -0.136 119.659 119.800 -0.009 0.000 2.286 232 Q HA 0.436 4.776 4.340 -0.000 0.000 0.257 232 Q C 0.352 176.365 176.000 0.022 0.000 0.941 232 Q CA 0.257 56.059 55.803 -0.002 0.000 0.912 232 Q CB 1.063 29.798 28.738 -0.005 0.000 1.192 232 Q HN 0.528 nan 8.270 nan 0.000 0.410 233 K N 3.713 124.126 120.400 0.022 0.000 2.624 233 K HA 0.271 4.591 4.320 -0.000 0.000 0.200 233 K C -1.937 174.703 176.600 0.067 0.000 1.036 233 K CA -1.472 54.861 56.287 0.077 0.000 1.029 233 K CB 1.405 33.914 32.500 0.015 0.000 1.317 233 K HN 0.187 nan 8.250 nan 0.000 0.555 234 P HA -0.089 nan 4.420 nan 0.000 0.223 234 P C -0.412 176.698 177.300 -0.317 0.000 1.151 234 P CA 0.685 63.654 63.100 -0.218 0.000 0.787 234 P CB 0.175 31.606 31.700 -0.448 0.000 0.788 235 F N 0.529 120.524 119.950 0.075 0.000 2.390 235 F HA 0.354 4.881 4.527 -0.000 0.000 0.361 235 F C 0.986 176.886 175.800 0.167 0.000 1.124 235 F CA -0.441 57.623 58.000 0.106 0.000 1.149 235 F CB 0.391 39.456 39.000 0.109 0.000 1.160 235 F HN -0.178 nan 8.300 nan 0.000 0.501 236 Q N 3.001 122.941 119.800 0.233 0.000 2.282 236 Q HA 0.385 4.724 4.340 -0.000 0.000 0.260 236 Q C -0.942 175.190 176.000 0.219 0.000 0.964 236 Q CA -0.815 55.116 55.803 0.212 0.000 0.880 236 Q CB 2.064 30.864 28.738 0.103 0.000 1.286 236 Q HN 0.858 nan 8.270 nan 0.000 0.445 237 C N 4.504 123.967 119.300 0.271 0.000 2.576 237 C HA 0.314 4.774 4.460 -0.000 0.000 0.401 237 C C 1.292 176.379 174.990 0.162 0.000 1.314 237 C CA -0.353 58.826 59.018 0.268 0.000 1.855 237 C CB -0.287 27.725 27.740 0.453 0.000 2.537 237 C HN 0.909 nan 8.230 nan 0.000 0.578 238 R N 4.480 125.042 120.500 0.102 0.000 2.310 238 R HA 0.084 4.424 4.340 -0.000 0.000 0.202 238 R C 1.131 177.432 176.300 0.002 0.000 0.933 238 R CA 0.468 56.596 56.100 0.046 0.000 1.054 238 R CB 0.067 30.385 30.300 0.030 0.000 0.985 238 R HN 0.732 nan 8.270 nan 0.000 0.489 239 I N -0.506 120.048 120.570 -0.026 0.000 2.685 239 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 239 I C 2.163 178.242 176.117 -0.063 0.000 1.102 239 I CA 0.940 62.141 61.300 -0.165 0.000 1.442 239 I CB -0.886 36.743 38.000 -0.619 0.000 1.194 239 I HN 0.121 nan 8.210 nan 0.000 0.448 240 C N 0.002 119.350 119.300 0.080 0.000 3.038 240 C HA 0.344 4.804 4.460 -0.000 0.000 0.279 240 C C 1.410 176.477 174.990 0.129 0.000 1.276 240 C CA -0.330 58.783 59.018 0.158 0.000 1.697 240 C CB 0.225 28.163 27.740 0.330 0.000 2.032 240 C HN 0.556 nan 8.230 nan 0.000 0.636 241 M N -0.705 118.965 119.600 0.117 0.000 2.907 241 M HA -0.180 4.300 4.480 -0.000 0.000 0.186 241 M C 0.342 176.685 176.300 0.072 0.000 0.631 241 M CA 1.250 56.600 55.300 0.083 0.000 0.700 241 M CB -2.601 30.027 32.600 0.047 0.000 2.523 241 M HN 0.819 nan 8.290 nan 0.000 0.323 242 R N 2.259 122.816 120.500 0.094 0.000 2.590 242 R HA 0.275 4.615 4.340 -0.000 0.000 0.274 242 R C 0.142 176.431 176.300 -0.018 0.000 1.061 242 R CA 0.112 56.197 56.100 -0.026 0.000 1.081 242 R CB 0.607 30.847 30.300 -0.101 0.000 0.984 242 R HN 0.289 nan 8.270 nan 0.000 0.448 243 N N 3.103 121.692 118.700 -0.185 0.000 2.405 243 N HA 0.328 5.068 4.740 -0.000 0.000 0.299 243 N C -1.298 173.991 175.510 -0.368 0.000 1.075 243 N CA -0.141 52.855 53.050 -0.089 0.000 0.884 243 N CB 1.306 39.765 38.487 -0.047 0.000 1.194 243 N HN 0.296 nan 8.380 nan 0.000 0.491 244 F N -0.415 119.571 119.950 0.060 0.000 2.577 244 F HA 0.219 4.746 4.527 -0.000 0.000 0.318 244 F C 1.714 177.606 175.800 0.154 0.000 1.065 244 F CA -0.832 57.205 58.000 0.061 0.000 0.929 244 F CB 1.530 40.548 39.000 0.029 0.000 1.237 244 F HN 0.435 nan 8.300 nan 0.000 0.468 245 S N -0.259 115.583 115.700 0.237 0.000 2.453 245 S HA 0.085 4.555 4.470 -0.000 0.000 0.231 245 S C 0.274 174.973 174.600 0.166 0.000 1.005 245 S CA 0.509 58.826 58.200 0.194 0.000 0.949 245 S CB -0.132 63.116 63.200 0.079 0.000 0.774 245 S HN 0.702 nan 8.310 nan 0.000 0.510 246 Q N -0.470 119.291 119.800 -0.066 0.000 2.456 246 Q HA 0.373 4.713 4.340 -0.000 0.000 0.283 246 Q C 0.032 175.428 176.000 -1.007 0.000 1.084 246 Q CA -0.748 54.715 55.803 -0.567 0.000 0.801 246 Q CB 1.671 30.247 28.738 -0.271 0.000 1.434 246 Q HN 0.114 nan 8.270 nan 0.000 0.419 247 Q N 1.176 120.135 119.800 -1.401 0.000 2.119 247 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 247 Q C 1.567 177.339 176.000 -0.380 0.000 0.972 247 Q CA 2.355 57.642 55.803 -0.860 0.000 0.847 247 Q CB -0.237 28.206 28.738 -0.490 0.000 0.903 247 Q HN 0.792 nan 8.270 nan 0.000 0.433 248 A N 0.007 122.644 122.820 -0.304 0.000 1.865 248 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 248 A C 2.286 179.778 177.584 -0.153 0.000 1.191 248 A CA 2.518 54.456 52.037 -0.165 0.000 0.623 248 A CB -1.182 17.746 19.000 -0.120 0.000 0.826 248 A HN 0.613 nan 8.150 nan 0.000 0.444 249 S N -0.371 115.234 115.700 -0.158 0.000 2.402 249 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 249 S C 1.795 176.127 174.600 -0.447 0.000 1.021 249 S CA 1.315 59.431 58.200 -0.140 0.000 0.974 249 S CB -0.582 62.661 63.200 0.072 0.000 0.800 249 S HN 0.501 nan 8.310 nan 0.000 0.484 250 L N 2.564 123.495 121.223 -0.488 0.000 2.056 250 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 250 L C 1.780 178.467 176.870 -0.305 0.000 1.078 250 L CA 1.688 56.153 54.840 -0.625 0.000 0.749 250 L CB -1.225 40.717 42.059 -0.195 0.000 0.901 250 L HN 0.288 nan 8.230 nan 0.000 0.433 251 N N -0.379 118.212 118.700 -0.181 0.000 2.120 251 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 251 N C 1.853 177.320 175.510 -0.072 0.000 1.024 251 N CA 1.135 54.133 53.050 -0.086 0.000 0.852 251 N CB -0.276 38.181 38.487 -0.050 0.000 1.003 251 N HN 0.524 nan 8.380 nan 0.000 0.424 252 A N 0.739 123.510 122.820 -0.082 0.000 1.902 252 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 252 A C 1.941 179.484 177.584 -0.068 0.000 1.181 252 A CA 1.614 53.629 52.037 -0.036 0.000 0.623 252 A CB -0.882 18.104 19.000 -0.023 0.000 0.818 252 A HN 0.447 nan 8.150 nan 0.000 0.443 253 H N 0.025 118.944 119.070 -0.251 0.000 2.353 253 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 253 H C 1.638 176.879 175.328 -0.145 0.000 1.090 253 H CA 1.943 57.841 56.048 -0.249 0.000 1.327 253 H CB -0.317 29.081 29.762 -0.607 0.000 1.383 253 H HN 0.416 nan 8.280 nan 0.000 0.508 254 I N 0.204 120.640 120.570 -0.222 0.000 2.423 254 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 254 I C 2.343 178.393 176.117 -0.113 0.000 1.151 254 I CA 1.161 62.397 61.300 -0.107 0.000 1.421 254 I CB -0.298 37.709 38.000 0.012 0.000 1.079 254 I HN 0.288 nan 8.210 nan 0.000 0.431 255 R N 0.338 120.767 120.500 -0.118 0.000 2.148 255 R HA -0.130 4.210 4.340 -0.000 0.000 0.227 255 R C 2.417 178.649 176.300 -0.112 0.000 1.103 255 R CA 1.827 57.884 56.100 -0.071 0.000 0.983 255 R CB -0.508 29.781 30.300 -0.020 0.000 0.874 255 R HN 0.521 nan 8.270 nan 0.000 0.451 256 T N -1.776 112.635 114.554 -0.237 0.000 2.915 256 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 256 T C 1.563 176.100 174.700 -0.272 0.000 1.071 256 T CA 1.071 63.009 62.100 -0.269 0.000 1.132 256 T CB -0.180 68.467 68.868 -0.370 0.000 0.878 256 T HN 0.272 nan 8.240 nan 0.000 0.479 257 H N 1.466 120.446 119.070 -0.150 0.000 2.370 257 H HA 0.098 4.654 4.556 -0.000 0.000 0.304 257 H C 2.910 178.202 175.328 -0.059 0.000 1.055 257 H CA 2.023 58.015 56.048 -0.094 0.000 1.373 257 H CB -0.567 29.137 29.762 -0.098 0.000 1.423 257 H HN 0.666 nan 8.280 nan 0.000 0.533 258 T N -2.555 112.039 114.554 0.067 0.000 3.014 258 T HA 0.135 4.484 4.350 -0.000 0.000 0.263 258 T C 1.698 176.399 174.700 0.001 0.000 1.078 258 T CA 0.964 63.079 62.100 0.026 0.000 1.135 258 T CB -0.153 68.722 68.868 0.012 0.000 0.895 258 T HN 0.506 nan 8.240 nan 0.000 0.480 259 G N 1.286 110.078 108.800 -0.014 0.000 2.149 259 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.235 259 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.235 259 G C -0.273 174.612 174.900 -0.024 0.000 1.018 259 G CA 0.165 45.252 45.100 -0.022 0.000 0.728 259 G HN 0.817 nan 8.290 nan 0.000 0.508 260 E N 0.414 120.602 120.200 -0.020 0.000 2.289 260 E HA 0.458 4.808 4.350 -0.000 0.000 0.278 260 E C 0.031 176.627 176.600 -0.007 0.000 1.032 260 E CA -0.354 56.033 56.400 -0.022 0.000 0.854 260 E CB 0.321 30.006 29.700 -0.024 0.000 1.046 260 E HN 0.276 nan 8.360 nan 0.000 0.409 261 K N 5.793 126.182 120.400 -0.020 0.000 2.592 261 K HA 0.227 4.547 4.320 -0.000 0.000 0.212 261 K C -2.164 174.420 176.600 -0.026 0.000 1.013 261 K CA -1.570 54.724 56.287 0.011 0.000 1.034 261 K CB 1.633 34.105 32.500 -0.045 0.000 1.292 261 K HN 0.320 nan 8.250 nan 0.000 0.521 262 P HA -0.010 nan 4.420 nan 0.000 0.236 262 P C -0.417 176.607 177.300 -0.459 0.000 1.177 262 P CA 0.379 63.282 63.100 -0.329 0.000 0.773 262 P CB 0.189 31.571 31.700 -0.530 0.000 0.878 263 F N 0.692 120.686 119.950 0.073 0.000 2.361 263 F HA 0.566 5.093 4.527 -0.000 0.000 0.364 263 F C 0.875 176.780 175.800 0.175 0.000 1.120 263 F CA -1.240 56.828 58.000 0.114 0.000 1.102 263 F CB 0.679 39.756 39.000 0.127 0.000 1.183 263 F HN -0.157 nan 8.300 nan 0.000 0.476 264 A N 2.268 125.234 122.820 0.243 0.000 2.295 264 A HA 0.533 4.853 4.320 -0.000 0.000 0.318 264 A C -0.700 177.040 177.584 0.261 0.000 1.134 264 A CA -0.649 51.514 52.037 0.211 0.000 0.827 264 A CB 0.849 19.905 19.000 0.094 0.000 1.136 264 A HN 0.897 nan 8.150 nan 0.000 0.493 265 C N 3.098 122.575 119.300 0.296 0.000 2.303 265 C HA 0.356 4.816 4.460 -0.000 0.000 0.341 265 C C 1.286 176.381 174.990 0.174 0.000 1.244 265 C CA -0.313 58.887 59.018 0.304 0.000 1.765 265 C CB -0.887 27.151 27.740 0.497 0.000 2.379 265 C HN 0.892 nan 8.230 nan 0.000 0.530 266 D N 4.109 124.581 120.400 0.120 0.000 2.350 266 D HA -0.149 4.491 4.640 -0.000 0.000 0.216 266 D C 1.473 177.779 176.300 0.009 0.000 0.968 266 D CA 1.100 55.135 54.000 0.057 0.000 0.894 266 D CB 0.100 40.926 40.800 0.045 0.000 0.909 266 D HN 0.759 nan 8.370 nan 0.000 0.520 267 I N 0.484 121.041 120.570 -0.022 0.000 2.731 267 I HA -0.058 4.112 4.170 -0.000 0.000 0.260 267 I C 2.147 178.158 176.117 -0.176 0.000 1.138 267 I CA 0.649 61.841 61.300 -0.179 0.000 1.461 267 I CB 0.168 37.903 38.000 -0.443 0.000 1.128 267 I HN 0.198 nan 8.210 nan 0.000 0.438 268 C N -1.198 118.079 119.300 -0.038 0.000 3.559 268 C HA 0.643 5.103 4.460 -0.000 0.000 0.314 268 C C 1.686 176.720 174.990 0.073 0.000 1.419 268 C CA -0.083 58.965 59.018 0.050 0.000 1.775 268 C CB 0.031 27.895 27.740 0.207 0.000 2.430 268 C HN 0.637 nan 8.230 nan 0.000 0.686 269 G N 1.337 110.184 108.800 0.078 0.000 2.179 269 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 269 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 269 G C 0.159 175.068 174.900 0.015 0.000 0.977 269 G CA 0.168 45.294 45.100 0.044 0.000 0.641 269 G HN 0.731 nan 8.290 nan 0.000 0.533 270 R N 0.669 121.186 120.500 0.028 0.000 2.594 270 R HA 0.424 4.764 4.340 -0.000 0.000 0.272 270 R C 0.363 176.490 176.300 -0.289 0.000 1.074 270 R CA 0.149 56.147 56.100 -0.169 0.000 1.105 270 R CB 0.444 30.601 30.300 -0.239 0.000 1.008 270 R HN 0.256 nan 8.270 nan 0.000 0.472 271 K N 2.807 122.881 120.400 -0.542 0.000 2.156 271 K HA 0.450 4.770 4.320 -0.000 0.000 0.254 271 K C -0.834 175.255 176.600 -0.852 0.000 0.950 271 K CA -0.491 55.543 56.287 -0.422 0.000 0.849 271 K CB 1.471 33.852 32.500 -0.199 0.000 1.100 271 K HN 0.261 nan 8.250 nan 0.000 0.434 272 F N -0.816 119.163 119.950 0.048 0.000 2.599 272 F HA 0.336 4.862 4.527 -0.000 0.000 0.311 272 F C 0.879 176.779 175.800 0.168 0.000 1.076 272 F CA -1.012 57.025 58.000 0.061 0.000 0.937 272 F CB 1.680 40.696 39.000 0.025 0.000 1.282 272 F HN 0.636 nan 8.300 nan 0.000 0.460 273 A N 0.113 123.101 122.820 0.281 0.000 2.014 273 A HA 0.161 4.481 4.320 -0.000 0.000 0.218 273 A C 0.856 178.650 177.584 0.349 0.000 1.163 273 A CA 1.523 53.712 52.037 0.253 0.000 0.652 273 A CB -0.675 18.397 19.000 0.121 0.000 0.808 273 A HN 0.732 nan 8.150 nan 0.000 0.449 274 T N -4.742 109.924 114.554 0.187 0.000 2.916 274 T HA 0.501 4.851 4.350 -0.000 0.000 0.292 274 T C 0.682 174.964 174.700 -0.698 0.000 1.055 274 T CA -0.258 61.752 62.100 -0.150 0.000 1.009 274 T CB 1.198 70.022 68.868 -0.073 0.000 1.118 274 T HN 0.084 nan 8.240 nan 0.000 0.497 275 L N 0.861 121.362 121.223 -1.205 0.000 1.994 275 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 275 L C 2.498 179.103 176.870 -0.442 0.000 1.071 275 L CA 2.303 56.474 54.840 -1.114 0.000 0.745 275 L CB -1.298 40.328 42.059 -0.721 0.000 0.892 275 L HN 1.015 nan 8.230 nan 0.000 0.431 276 H N -0.914 117.954 119.070 -0.338 0.000 2.319 276 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 276 H C 2.018 177.223 175.328 -0.206 0.000 1.092 276 H CA 2.387 58.308 56.048 -0.211 0.000 1.302 276 H CB -0.408 29.267 29.762 -0.145 0.000 1.373 276 H HN 0.403 nan 8.280 nan 0.000 0.497 277 T N 1.163 115.546 114.554 -0.286 0.000 2.759 277 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 277 T C 2.144 176.487 174.700 -0.595 0.000 1.042 277 T CA 1.316 63.214 62.100 -0.337 0.000 1.140 277 T CB -0.111 68.697 68.868 -0.100 0.000 0.864 277 T HN 0.252 nan 8.240 nan 0.000 0.455 278 R N 0.982 121.154 120.500 -0.545 0.000 2.062 278 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 278 R C 2.384 178.466 176.300 -0.363 0.000 1.136 278 R CA 1.765 57.491 56.100 -0.624 0.000 0.948 278 R CB -1.123 29.113 30.300 -0.107 0.000 0.845 278 R HN 0.319 nan 8.270 nan 0.000 0.430 279 T N 1.156 115.545 114.554 -0.275 0.000 2.684 279 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 279 T C 1.890 176.449 174.700 -0.236 0.000 1.036 279 T CA 1.653 63.638 62.100 -0.191 0.000 1.148 279 T CB -0.219 68.561 68.868 -0.147 0.000 0.863 279 T HN 0.340 nan 8.240 nan 0.000 0.436 280 R N -0.222 120.052 120.500 -0.377 0.000 2.092 280 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 280 R C 2.404 178.539 176.300 -0.275 0.000 1.119 280 R CA 1.763 57.655 56.100 -0.347 0.000 0.970 280 R CB -0.304 29.695 30.300 -0.502 0.000 0.864 280 R HN 0.592 nan 8.270 nan 0.000 0.440 281 H N 0.109 118.934 119.070 -0.407 0.000 2.321 281 H HA -0.089 4.466 4.556 -0.000 0.000 0.300 281 H C 1.903 177.083 175.328 -0.246 0.000 1.087 281 H CA 2.613 58.439 56.048 -0.370 0.000 1.319 281 H CB -0.369 29.004 29.762 -0.648 0.000 1.379 281 H HN 0.313 nan 8.280 nan 0.000 0.501 282 T N -1.448 112.919 114.554 -0.311 0.000 2.897 282 T HA -0.145 4.204 4.350 -0.000 0.000 0.271 282 T C 1.735 176.343 174.700 -0.154 0.000 1.084 282 T CA 1.436 63.462 62.100 -0.123 0.000 1.123 282 T CB -0.242 68.664 68.868 0.064 0.000 0.865 282 T HN 0.410 nan 8.240 nan 0.000 0.496 283 K N 1.027 121.300 120.400 -0.211 0.000 2.362 283 K HA 0.146 4.466 4.320 -0.000 0.000 0.200 283 K C 2.189 178.673 176.600 -0.194 0.000 1.046 283 K CA 1.187 57.382 56.287 -0.154 0.000 0.952 283 K CB -0.453 31.967 32.500 -0.134 0.000 0.753 283 K HN 0.703 nan 8.250 nan 0.000 0.466 284 I N -1.911 118.444 120.570 -0.357 0.000 2.830 284 I HA -0.127 4.043 4.170 -0.000 0.000 0.263 284 I C 1.402 177.332 176.117 -0.313 0.000 1.230 284 I CA 1.145 62.236 61.300 -0.350 0.000 1.480 284 I CB -0.211 37.535 38.000 -0.423 0.000 1.095 284 I HN 0.111 nan 8.210 nan 0.000 0.455 285 H N 1.574 120.554 119.070 -0.150 0.000 2.535 285 H HA 0.204 4.760 4.556 -0.000 0.000 0.273 285 H C 2.070 177.363 175.328 -0.059 0.000 0.983 285 H CA 0.962 56.958 56.048 -0.087 0.000 1.238 285 H CB 0.317 30.034 29.762 -0.076 0.000 1.412 285 H HN 0.463 nan 8.280 nan 0.000 0.562 286 L N 0.748 121.992 121.223 0.034 0.000 2.446 286 L HA 0.089 4.429 4.340 -0.000 0.000 0.219 286 L C 1.044 177.910 176.870 -0.006 0.000 1.116 286 L CA 0.282 55.129 54.840 0.012 0.000 0.844 286 L CB 0.097 42.154 42.059 -0.004 0.000 0.970 286 L HN 0.133 nan 8.230 nan 0.000 0.457 287 R N -1.579 118.906 120.500 -0.025 0.000 2.950 287 R HA 0.503 4.842 4.340 -0.000 0.000 0.253 287 R C -0.442 175.843 176.300 -0.026 0.000 1.168 287 R CA -0.882 55.202 56.100 -0.026 0.000 1.014 287 R CB 0.852 31.129 30.300 -0.037 0.000 1.228 287 R HN -0.242 nan 8.270 nan 0.000 0.487 288 Q N 0.000 119.788 119.800 -0.021 0.000 2.315 288 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 288 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 288 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 288 Q HN 0.000 nan 8.270 nan 0.000 0.481