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 1g2d_1_F DATA FIRST_RESID 201 DATA SEQUENCE MERPYACPVE SCDRRFSQKT NLDTHIRIHT GQKPFQCRIC MRNFSQHTGL DATA SEQUENCE NQHIRTHTGE KPFACDICGR KFATLHTRDR HTKIHLRQ 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 0.000 176.301 176.300 0.002 0.000 1.140 201 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 201 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 202 E N 1.576 121.774 120.200 -0.003 0.000 2.689 202 E HA -0.215 4.135 4.350 -0.000 0.000 0.165 202 E C -0.632 175.979 176.600 0.017 0.000 1.609 202 E CA 0.392 56.792 56.400 -0.001 0.000 0.674 202 E CB -0.383 29.319 29.700 0.005 0.000 1.103 202 E HN 0.280 nan 8.360 nan 0.000 0.373 203 R N 3.600 124.102 120.500 0.004 0.000 2.860 203 R HA 0.307 4.647 4.340 -0.000 0.000 0.282 203 R C -1.981 174.320 176.300 0.003 0.000 1.408 203 R CA -1.905 54.211 56.100 0.028 0.000 1.636 203 R CB 0.540 30.828 30.300 -0.019 0.000 1.187 203 R HN 0.242 nan 8.270 nan 0.000 0.611 204 P HA -0.139 nan 4.420 nan 0.000 0.215 204 P C -0.438 176.730 177.300 -0.219 0.000 1.157 204 P CA 1.089 64.056 63.100 -0.222 0.000 0.863 204 P CB 0.049 31.468 31.700 -0.467 0.000 0.787 205 Y N 0.275 120.627 120.300 0.085 0.000 2.637 205 Y HA 0.349 4.899 4.550 -0.000 0.000 0.350 205 Y C 0.911 176.911 175.900 0.167 0.000 1.069 205 Y CA -0.866 57.312 58.100 0.131 0.000 1.397 205 Y CB -0.551 38.008 38.460 0.166 0.000 1.163 205 Y HN -0.052 nan 8.280 nan 0.000 0.527 206 A N 2.724 125.678 122.820 0.223 0.000 2.337 206 A HA 0.464 4.784 4.320 -0.000 0.000 0.329 206 A C -0.626 177.094 177.584 0.226 0.000 1.146 206 A CA -0.892 51.251 52.037 0.178 0.000 0.800 206 A CB 0.682 19.728 19.000 0.076 0.000 1.220 206 A HN 0.911 nan 8.150 nan 0.000 0.472 207 C N 4.063 123.522 119.300 0.264 0.000 2.633 207 C HA 0.301 4.761 4.460 -0.000 0.000 0.415 207 C C -0.845 174.247 174.990 0.170 0.000 1.393 207 C CA -0.975 58.231 59.018 0.313 0.000 1.700 207 C CB -0.351 27.675 27.740 0.476 0.000 2.541 207 C HN 0.728 nan 8.230 nan 0.000 0.603 208 P HA -0.070 nan 4.420 nan 0.000 0.221 208 P C 0.141 177.446 177.300 0.008 0.000 1.145 208 P CA 0.913 64.048 63.100 0.059 0.000 0.795 208 P CB -0.089 31.641 31.700 0.051 0.000 0.775 209 V N 2.852 122.746 119.914 -0.033 0.000 2.439 209 V HA -0.031 4.089 4.120 -0.000 0.000 0.271 209 V C 1.890 177.965 176.094 -0.032 0.000 1.040 209 V CA 0.068 62.300 62.300 -0.113 0.000 1.002 209 V CB 0.461 32.059 31.823 -0.376 0.000 1.000 209 V HN 0.242 nan 8.190 nan 0.000 0.477 210 E N 3.413 123.599 120.200 -0.024 0.000 2.150 210 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 210 E C 1.663 178.265 176.600 0.002 0.000 0.985 210 E CA 1.471 57.870 56.400 -0.003 0.000 0.814 210 E CB -0.247 29.450 29.700 -0.005 0.000 0.752 210 E HN 0.638 nan 8.360 nan 0.000 0.466 211 S N 0.266 115.960 115.700 -0.010 0.000 2.507 211 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 211 S C 1.852 176.475 174.600 0.039 0.000 0.988 211 S CA 0.824 59.028 58.200 0.006 0.000 0.944 211 S CB -0.300 62.896 63.200 -0.006 0.000 0.762 211 S HN 0.548 nan 8.310 nan 0.000 0.526 212 C N 0.813 120.146 119.300 0.054 0.000 2.662 212 C HA 0.306 4.766 4.460 -0.000 0.000 0.307 212 C C -0.540 174.514 174.990 0.107 0.000 1.796 212 C CA 0.004 59.102 59.018 0.133 0.000 2.153 212 C CB -0.543 27.361 27.740 0.272 0.000 1.725 212 C HN 0.400 nan 8.230 nan 0.000 0.733 213 D N 0.972 121.436 120.400 0.106 0.000 2.812 213 D HA -0.136 4.504 4.640 -0.000 0.000 0.237 213 D C -0.276 176.028 176.300 0.007 0.000 1.162 213 D CA 0.862 54.898 54.000 0.061 0.000 0.740 213 D CB -0.620 40.195 40.800 0.026 0.000 1.000 213 D HN 0.642 nan 8.370 nan 0.000 0.416 214 R N 1.022 121.518 120.500 -0.007 0.000 2.536 214 R HA 0.684 5.024 4.340 -0.000 0.000 0.279 214 R C -0.310 175.772 176.300 -0.363 0.000 1.001 214 R CA -0.398 55.554 56.100 -0.247 0.000 1.027 214 R CB 0.948 31.002 30.300 -0.410 0.000 1.096 214 R HN 0.136 nan 8.270 nan 0.000 0.502 215 R N 2.556 122.705 120.500 -0.585 0.000 2.740 215 R HA 0.497 4.837 4.340 -0.000 0.000 0.282 215 R C -1.083 174.721 176.300 -0.826 0.000 0.969 215 R CA -0.613 55.207 56.100 -0.466 0.000 0.918 215 R CB 1.550 31.728 30.300 -0.203 0.000 1.175 215 R HN 0.434 nan 8.270 nan 0.000 0.464 216 F N -0.787 119.194 119.950 0.053 0.000 2.565 216 F HA 0.270 4.797 4.527 -0.000 0.000 0.313 216 F C 1.187 177.093 175.800 0.177 0.000 1.091 216 F CA -0.669 57.374 58.000 0.072 0.000 0.915 216 F CB 2.221 41.246 39.000 0.040 0.000 1.208 216 F HN 0.428 nan 8.300 nan 0.000 0.453 217 S N 0.251 116.127 115.700 0.293 0.000 2.406 217 S HA 0.065 4.535 4.470 -0.000 0.000 0.224 217 S C 0.416 175.199 174.600 0.306 0.000 1.030 217 S CA 0.805 59.163 58.200 0.263 0.000 0.958 217 S CB -0.013 63.273 63.200 0.143 0.000 0.811 217 S HN 0.640 nan 8.310 nan 0.000 0.489 218 Q N 0.436 120.318 119.800 0.137 0.000 2.226 218 Q HA 0.330 4.670 4.340 -0.000 0.000 0.256 218 Q C 0.392 176.099 176.000 -0.488 0.000 0.962 218 Q CA -0.507 55.228 55.803 -0.114 0.000 0.887 218 Q CB 1.417 30.116 28.738 -0.065 0.000 1.282 218 Q HN 0.073 nan 8.270 nan 0.000 0.449 219 K N 0.728 120.627 120.400 -0.835 0.000 2.155 219 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 219 K C 1.442 177.807 176.600 -0.392 0.000 1.052 219 K CA 1.302 57.060 56.287 -0.882 0.000 0.948 219 K CB 0.209 32.283 32.500 -0.711 0.000 0.728 219 K HN 0.656 nan 8.250 nan 0.000 0.448 220 T N 1.768 116.162 114.554 -0.267 0.000 2.635 220 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 220 T C 1.492 176.069 174.700 -0.205 0.000 1.040 220 T CA 1.664 63.663 62.100 -0.167 0.000 1.156 220 T CB -0.343 68.461 68.868 -0.107 0.000 0.863 220 T HN 0.289 nan 8.240 nan 0.000 0.430 221 N N 1.208 119.757 118.700 -0.251 0.000 2.223 221 N HA -0.044 4.696 4.740 -0.000 0.000 0.185 221 N C 1.744 176.752 175.510 -0.837 0.000 1.016 221 N CA 0.627 53.443 53.050 -0.389 0.000 0.863 221 N CB -0.590 37.774 38.487 -0.204 0.000 0.983 221 N HN 0.272 nan 8.380 nan 0.000 0.429 222 L N 1.428 122.223 121.223 -0.713 0.000 2.056 222 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 222 L C 1.327 178.038 176.870 -0.265 0.000 1.078 222 L CA 1.816 56.290 54.840 -0.610 0.000 0.749 222 L CB -0.599 41.407 42.059 -0.089 0.000 0.901 222 L HN -0.052 nan 8.230 nan 0.000 0.433 223 D N -0.784 119.502 120.400 -0.190 0.000 2.117 223 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 223 D C 2.044 178.298 176.300 -0.076 0.000 0.987 223 D CA 1.934 55.881 54.000 -0.088 0.000 0.829 223 D CB -0.385 40.373 40.800 -0.070 0.000 0.961 223 D HN 0.381 nan 8.370 nan 0.000 0.460 224 T N -0.434 114.053 114.554 -0.110 0.000 2.867 224 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 224 T C 1.730 176.389 174.700 -0.068 0.000 1.057 224 T CA 1.312 63.378 62.100 -0.058 0.000 1.136 224 T CB -0.269 68.564 68.868 -0.058 0.000 0.874 224 T HN 0.326 nan 8.240 nan 0.000 0.466 225 H N 0.921 119.843 119.070 -0.247 0.000 2.428 225 H HA 0.103 4.658 4.556 -0.000 0.000 0.296 225 H C 1.853 177.128 175.328 -0.088 0.000 1.062 225 H CA 0.880 56.821 56.048 -0.178 0.000 1.350 225 H CB -0.282 29.314 29.762 -0.277 0.000 1.403 225 H HN 0.164 nan 8.280 nan 0.000 0.533 226 I N 0.714 121.211 120.570 -0.122 0.000 2.614 226 I HA -0.157 4.013 4.170 -0.000 0.000 0.258 226 I C 2.009 178.073 176.117 -0.088 0.000 1.189 226 I CA 0.988 62.266 61.300 -0.036 0.000 1.462 226 I CB -0.911 37.129 38.000 0.067 0.000 1.092 226 I HN 0.352 nan 8.210 nan 0.000 0.442 227 R N 0.974 121.411 120.500 -0.106 0.000 2.189 227 R HA -0.090 4.250 4.340 -0.000 0.000 0.223 227 R C 2.212 178.438 176.300 -0.122 0.000 1.092 227 R CA 1.068 57.126 56.100 -0.070 0.000 0.989 227 R CB -0.284 30.005 30.300 -0.019 0.000 0.876 227 R HN 0.505 nan 8.270 nan 0.000 0.457 228 I N -2.280 118.126 120.570 -0.274 0.000 3.111 228 I HA -0.080 4.090 4.170 -0.000 0.000 0.272 228 I C 1.297 177.224 176.117 -0.316 0.000 1.268 228 I CA 1.202 62.317 61.300 -0.308 0.000 1.467 228 I CB -0.100 37.666 38.000 -0.390 0.000 1.087 228 I HN 0.062 nan 8.210 nan 0.000 0.467 229 H N 1.239 120.240 119.070 -0.115 0.000 2.460 229 H HA 0.093 4.649 4.556 -0.000 0.000 0.297 229 H C 2.411 177.710 175.328 -0.047 0.000 1.023 229 H CA 1.892 57.895 56.048 -0.075 0.000 1.321 229 H CB -0.211 29.505 29.762 -0.077 0.000 1.455 229 H HN 0.478 nan 8.280 nan 0.000 0.539 230 T N -2.135 112.464 114.554 0.075 0.000 3.043 230 T HA 0.131 4.481 4.350 -0.000 0.000 0.263 230 T C 1.747 176.451 174.700 0.007 0.000 1.094 230 T CA 0.894 63.014 62.100 0.035 0.000 1.127 230 T CB -0.234 68.648 68.868 0.023 0.000 0.905 230 T HN 0.500 nan 8.240 nan 0.000 0.490 231 G N 1.291 110.084 108.800 -0.011 0.000 2.160 231 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.251 231 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.251 231 G C -0.165 174.722 174.900 -0.022 0.000 1.008 231 G CA -0.135 44.952 45.100 -0.022 0.000 0.724 231 G HN 0.608 nan 8.290 nan 0.000 0.514 232 Q N 0.069 119.860 119.800 -0.014 0.000 2.279 232 Q HA 0.393 4.733 4.340 -0.000 0.000 0.256 232 Q C 0.293 176.300 176.000 0.012 0.000 0.937 232 Q CA 0.220 56.017 55.803 -0.009 0.000 0.933 232 Q CB 1.030 29.763 28.738 -0.008 0.000 1.189 232 Q HN 0.516 nan 8.270 nan 0.000 0.417 233 K N 4.231 124.635 120.400 0.006 0.000 2.484 233 K HA 0.229 4.549 4.320 -0.000 0.000 0.226 233 K C -1.714 174.917 176.600 0.052 0.000 1.031 233 K CA -1.448 54.870 56.287 0.052 0.000 1.026 233 K CB 1.531 34.017 32.500 -0.024 0.000 1.412 233 K HN 0.272 nan 8.250 nan 0.000 0.492 234 P HA -0.122 nan 4.420 nan 0.000 0.223 234 P C -0.240 176.899 177.300 -0.269 0.000 1.151 234 P CA 0.693 63.696 63.100 -0.162 0.000 0.787 234 P CB 0.159 31.675 31.700 -0.305 0.000 0.788 235 F N 0.867 120.854 119.950 0.063 0.000 2.411 235 F HA 0.429 4.956 4.527 -0.000 0.000 0.350 235 F C 1.084 176.972 175.800 0.146 0.000 1.114 235 F CA -0.426 57.626 58.000 0.086 0.000 1.135 235 F CB 0.862 39.915 39.000 0.089 0.000 1.120 235 F HN -0.158 nan 8.300 nan 0.000 0.495 236 Q N 2.849 122.786 119.800 0.229 0.000 2.365 236 Q HA 0.415 4.755 4.340 -0.000 0.000 0.269 236 Q C -1.228 174.906 176.000 0.223 0.000 1.061 236 Q CA -0.870 55.054 55.803 0.202 0.000 0.816 236 Q CB 2.274 31.061 28.738 0.080 0.000 1.325 236 Q HN 0.868 nan 8.270 nan 0.000 0.446 237 C N 4.524 123.995 119.300 0.285 0.000 2.482 237 C HA 0.355 4.815 4.460 -0.000 0.000 0.378 237 C C 1.091 176.176 174.990 0.158 0.000 1.284 237 C CA -0.453 58.736 59.018 0.286 0.000 1.826 237 C CB -0.400 27.635 27.740 0.492 0.000 2.473 237 C HN 0.848 nan 8.230 nan 0.000 0.562 238 R N 4.701 125.258 120.500 0.096 0.000 2.325 238 R HA 0.145 4.485 4.340 -0.000 0.000 0.214 238 R C 0.929 177.228 176.300 -0.003 0.000 0.961 238 R CA 0.567 56.690 56.100 0.039 0.000 1.086 238 R CB -0.262 30.052 30.300 0.023 0.000 1.037 238 R HN 0.800 nan 8.270 nan 0.000 0.493 239 I N -1.152 119.404 120.570 -0.023 0.000 3.445 239 I HA -0.065 4.105 4.170 -0.000 0.000 0.288 239 I C 1.520 177.597 176.117 -0.067 0.000 1.198 239 I CA 0.580 61.793 61.300 -0.146 0.000 1.417 239 I CB 0.358 38.062 38.000 -0.493 0.000 1.205 239 I HN 0.121 nan 8.210 nan 0.000 0.448 240 C N -1.324 118.015 119.300 0.064 0.000 3.657 240 C HA 0.478 4.938 4.460 -0.000 0.000 0.291 240 C C 1.065 176.116 174.990 0.102 0.000 1.572 240 C CA -0.565 58.526 59.018 0.122 0.000 1.818 240 C CB 0.280 28.176 27.740 0.260 0.000 2.903 240 C HN 0.488 nan 8.230 nan 0.000 0.632 241 M N -0.036 119.618 119.600 0.089 0.000 2.856 241 M HA -0.150 4.330 4.480 -0.000 0.000 0.189 241 M C 0.347 176.656 176.300 0.015 0.000 0.612 241 M CA 0.914 56.244 55.300 0.051 0.000 0.673 241 M CB -1.815 30.797 32.600 0.021 0.000 2.440 241 M HN 0.610 nan 8.290 nan 0.000 0.437 242 R N 1.474 121.990 120.500 0.026 0.000 2.543 242 R HA 0.248 4.588 4.340 -0.000 0.000 0.277 242 R C 0.085 176.218 176.300 -0.279 0.000 1.074 242 R CA 0.079 56.076 56.100 -0.171 0.000 1.076 242 R CB 0.440 30.608 30.300 -0.221 0.000 0.993 242 R HN 0.371 nan 8.270 nan 0.000 0.459 243 N N 2.767 121.171 118.700 -0.492 0.000 2.417 243 N HA 0.409 5.149 4.740 -0.000 0.000 0.300 243 N C -0.981 174.055 175.510 -0.790 0.000 1.102 243 N CA -0.162 52.661 53.050 -0.379 0.000 0.886 243 N CB 1.382 39.765 38.487 -0.175 0.000 1.203 243 N HN 0.238 nan 8.380 nan 0.000 0.496 244 F N -0.656 119.321 119.950 0.045 0.000 2.603 244 F HA 0.221 4.748 4.527 -0.000 0.000 0.317 244 F C 1.605 177.492 175.800 0.146 0.000 1.066 244 F CA -0.835 57.195 58.000 0.049 0.000 0.941 244 F CB 1.513 40.520 39.000 0.012 0.000 1.291 244 F HN 0.432 nan 8.300 nan 0.000 0.472 245 S N -0.472 115.378 115.700 0.250 0.000 2.436 245 S HA 0.119 4.589 4.470 -0.000 0.000 0.228 245 S C 0.278 174.997 174.600 0.199 0.000 1.014 245 S CA 0.410 58.736 58.200 0.210 0.000 0.950 245 S CB -0.093 63.161 63.200 0.091 0.000 0.784 245 S HN 0.688 nan 8.310 nan 0.000 0.504 246 Q N -0.851 118.932 119.800 -0.027 0.000 2.433 246 Q HA 0.329 4.669 4.340 -0.000 0.000 0.279 246 Q C 0.311 175.725 176.000 -0.977 0.000 1.105 246 Q CA -0.822 54.717 55.803 -0.440 0.000 0.815 246 Q CB 1.078 29.700 28.738 -0.194 0.000 1.403 246 Q HN 0.291 nan 8.270 nan 0.000 0.435 247 H N 0.944 119.216 119.070 -1.329 0.000 2.321 247 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 247 H C 1.109 176.181 175.328 -0.426 0.000 1.087 247 H CA 2.514 57.989 56.048 -0.955 0.000 1.319 247 H CB 0.458 29.936 29.762 -0.472 0.000 1.379 247 H HN 0.600 nan 8.280 nan 0.000 0.501 248 T N -0.188 114.311 114.554 -0.092 0.000 2.821 248 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 248 T C 2.095 176.722 174.700 -0.121 0.000 1.046 248 T CA 1.048 63.122 62.100 -0.044 0.000 1.139 248 T CB -0.706 68.140 68.868 -0.037 0.000 0.871 248 T HN 0.573 nan 8.240 nan 0.000 0.454 249 G N 1.463 110.163 108.800 -0.167 0.000 2.440 249 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 249 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 249 G C 1.506 176.113 174.900 -0.490 0.000 1.154 249 G CA 0.811 45.798 45.100 -0.189 0.000 0.767 249 G HN 0.431 nan 8.290 nan 0.000 0.552 250 L N 0.847 121.794 121.223 -0.461 0.000 2.093 250 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 250 L C 2.263 178.966 176.870 -0.279 0.000 1.085 250 L CA 1.855 56.390 54.840 -0.509 0.000 0.755 250 L CB -0.824 41.135 42.059 -0.167 0.000 0.904 250 L HN 0.282 nan 8.230 nan 0.000 0.435 251 N N -1.240 117.350 118.700 -0.183 0.000 2.120 251 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 251 N C 1.741 177.214 175.510 -0.062 0.000 1.024 251 N CA 1.336 54.339 53.050 -0.078 0.000 0.852 251 N CB -0.086 38.404 38.487 0.005 0.000 1.003 251 N HN 0.521 nan 8.380 nan 0.000 0.424 252 Q N -0.190 119.562 119.800 -0.080 0.000 2.050 252 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 252 Q C 1.935 177.883 176.000 -0.086 0.000 0.980 252 Q CA 1.570 57.344 55.803 -0.048 0.000 0.840 252 Q CB -0.192 28.516 28.738 -0.050 0.000 0.898 252 Q HN 0.520 nan 8.270 nan 0.000 0.424 253 H N 0.577 119.479 119.070 -0.281 0.000 2.321 253 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 253 H C 1.779 177.005 175.328 -0.169 0.000 1.087 253 H CA 1.671 57.544 56.048 -0.291 0.000 1.319 253 H CB -0.154 29.213 29.762 -0.657 0.000 1.379 253 H HN 0.160 nan 8.280 nan 0.000 0.501 254 I N 0.343 120.801 120.570 -0.186 0.000 2.315 254 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 254 I C 2.304 178.363 176.117 -0.096 0.000 1.125 254 I CA 1.342 62.601 61.300 -0.068 0.000 1.392 254 I CB -0.269 37.740 38.000 0.016 0.000 1.065 254 I HN 0.336 nan 8.210 nan 0.000 0.424 255 R N 0.132 120.563 120.500 -0.115 0.000 2.148 255 R HA -0.128 4.212 4.340 -0.000 0.000 0.227 255 R C 2.336 178.564 176.300 -0.121 0.000 1.103 255 R CA 1.795 57.851 56.100 -0.074 0.000 0.983 255 R CB -0.585 29.700 30.300 -0.025 0.000 0.874 255 R HN 0.519 nan 8.270 nan 0.000 0.451 256 T N -1.659 112.741 114.554 -0.258 0.000 2.929 256 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 256 T C 1.546 176.074 174.700 -0.287 0.000 1.085 256 T CA 1.061 62.984 62.100 -0.295 0.000 1.125 256 T CB -0.176 68.441 68.868 -0.419 0.000 0.874 256 T HN 0.282 nan 8.240 nan 0.000 0.494 257 H N 1.522 120.503 119.070 -0.148 0.000 2.344 257 H HA 0.096 4.652 4.556 -0.000 0.000 0.307 257 H C 2.952 178.244 175.328 -0.060 0.000 1.057 257 H CA 2.045 58.037 56.048 -0.093 0.000 1.373 257 H CB -0.717 28.990 29.762 -0.092 0.000 1.421 257 H HN 0.645 nan 8.280 nan 0.000 0.532 258 T N -2.108 112.489 114.554 0.072 0.000 2.951 258 T HA 0.089 4.439 4.350 -0.000 0.000 0.268 258 T C 1.724 176.424 174.700 -0.001 0.000 1.073 258 T CA 1.095 63.211 62.100 0.026 0.000 1.134 258 T CB -0.320 68.555 68.868 0.013 0.000 0.884 258 T HN 0.550 nan 8.240 nan 0.000 0.479 259 G N 1.344 110.134 108.800 -0.016 0.000 2.147 259 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 259 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 259 G C -0.240 174.643 174.900 -0.028 0.000 1.005 259 G CA 0.238 45.322 45.100 -0.026 0.000 0.713 259 G HN 0.883 nan 8.290 nan 0.000 0.515 260 E N 0.391 120.577 120.200 -0.023 0.000 2.373 260 E HA 0.452 4.802 4.350 -0.000 0.000 0.267 260 E C 0.121 176.713 176.600 -0.013 0.000 1.032 260 E CA -0.103 56.282 56.400 -0.026 0.000 0.889 260 E CB 0.250 29.936 29.700 -0.024 0.000 0.984 260 E HN 0.289 nan 8.360 nan 0.000 0.425 261 K N 5.231 125.613 120.400 -0.030 0.000 2.895 261 K HA 0.206 4.526 4.320 -0.000 0.000 0.191 261 K C -2.266 174.302 176.600 -0.053 0.000 1.117 261 K CA -1.400 54.886 56.287 -0.003 0.000 0.988 261 K CB 1.649 34.119 32.500 -0.050 0.000 1.181 261 K HN 0.324 nan 8.250 nan 0.000 0.598 262 P HA -0.076 nan 4.420 nan 0.000 0.223 262 P C -0.373 176.599 177.300 -0.547 0.000 1.151 262 P CA 0.740 63.573 63.100 -0.444 0.000 0.787 262 P CB 0.171 31.414 31.700 -0.762 0.000 0.788 263 F N 0.141 120.134 119.950 0.071 0.000 2.385 263 F HA 0.557 5.084 4.527 -0.000 0.000 0.360 263 F C 0.821 176.722 175.800 0.168 0.000 1.122 263 F CA -1.304 56.761 58.000 0.109 0.000 1.090 263 F CB 0.565 39.635 39.000 0.117 0.000 1.150 263 F HN -0.175 nan 8.300 nan 0.000 0.472 264 A N 2.144 125.109 122.820 0.241 0.000 2.306 264 A HA 0.566 4.886 4.320 -0.000 0.000 0.330 264 A C -0.840 176.892 177.584 0.246 0.000 1.146 264 A CA -0.686 51.474 52.037 0.205 0.000 0.827 264 A CB 1.007 20.060 19.000 0.088 0.000 1.178 264 A HN 0.905 nan 8.150 nan 0.000 0.490 265 C N 2.929 122.392 119.300 0.272 0.000 2.303 265 C HA 0.344 4.804 4.460 -0.000 0.000 0.341 265 C C 1.301 176.385 174.990 0.157 0.000 1.244 265 C CA -0.281 58.904 59.018 0.279 0.000 1.765 265 C CB -1.008 27.006 27.740 0.456 0.000 2.379 265 C HN 0.888 nan 8.230 nan 0.000 0.530 266 D N 4.094 124.559 120.400 0.109 0.000 2.384 266 D HA -0.147 4.493 4.640 -0.000 0.000 0.222 266 D C 1.437 177.738 176.300 0.003 0.000 0.976 266 D CA 1.042 55.072 54.000 0.050 0.000 0.915 266 D CB 0.106 40.931 40.800 0.041 0.000 0.896 266 D HN 0.752 nan 8.370 nan 0.000 0.523 267 I N 0.382 120.933 120.570 -0.032 0.000 2.729 267 I HA -0.069 4.101 4.170 -0.000 0.000 0.256 267 I C 2.387 178.405 176.117 -0.165 0.000 1.115 267 I CA 0.754 61.947 61.300 -0.178 0.000 1.446 267 I CB 0.117 37.849 38.000 -0.447 0.000 1.176 267 I HN 0.202 nan 8.210 nan 0.000 0.446 268 C N -0.953 118.308 119.300 -0.065 0.000 3.188 268 C HA 0.633 5.093 4.460 -0.000 0.000 0.315 268 C C 1.732 176.760 174.990 0.064 0.000 1.285 268 C CA 0.058 59.095 59.018 0.032 0.000 1.729 268 C CB 0.117 27.965 27.740 0.179 0.000 2.257 268 C HN 0.671 nan 8.230 nan 0.000 0.645 269 G N 1.030 109.876 108.800 0.077 0.000 2.176 269 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.232 269 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.232 269 G C 0.112 175.021 174.900 0.016 0.000 0.986 269 G CA -0.135 44.992 45.100 0.044 0.000 0.643 269 G HN 0.622 nan 8.290 nan 0.000 0.522 270 R N 0.634 121.151 120.500 0.029 0.000 2.643 270 R HA 0.392 4.732 4.340 -0.000 0.000 0.270 270 R C 0.334 176.455 176.300 -0.297 0.000 1.061 270 R CA 0.315 56.316 56.100 -0.166 0.000 1.107 270 R CB 0.505 30.678 30.300 -0.212 0.000 0.999 270 R HN 0.318 nan 8.270 nan 0.000 0.460 271 K N 2.037 122.104 120.400 -0.556 0.000 2.203 271 K HA 0.488 4.808 4.320 -0.000 0.000 0.251 271 K C -0.920 175.135 176.600 -0.907 0.000 0.944 271 K CA -0.445 55.566 56.287 -0.461 0.000 0.829 271 K CB 1.270 33.644 32.500 -0.212 0.000 1.125 271 K HN 0.251 nan 8.250 nan 0.000 0.430 272 F N -0.588 119.381 119.950 0.032 0.000 2.599 272 F HA 0.346 4.872 4.527 -0.000 0.000 0.311 272 F C 0.815 176.715 175.800 0.166 0.000 1.076 272 F CA -0.952 57.082 58.000 0.056 0.000 0.937 272 F CB 1.595 40.610 39.000 0.024 0.000 1.282 272 F HN 0.596 nan 8.300 nan 0.000 0.460 273 A N 0.145 123.135 122.820 0.284 0.000 1.929 273 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 273 A C 0.985 178.790 177.584 0.368 0.000 1.176 273 A CA 1.679 53.867 52.037 0.251 0.000 0.628 273 A CB -0.717 18.354 19.000 0.119 0.000 0.816 273 A HN 0.740 nan 8.150 nan 0.000 0.444 274 T N -4.320 110.355 114.554 0.202 0.000 2.942 274 T HA 0.507 4.856 4.350 -0.000 0.000 0.289 274 T C 0.778 175.133 174.700 -0.576 0.000 1.044 274 T CA -0.251 61.796 62.100 -0.088 0.000 1.023 274 T CB 1.278 70.115 68.868 -0.053 0.000 1.123 274 T HN 0.087 nan 8.240 nan 0.000 0.512 275 L N 0.712 121.307 121.223 -1.046 0.000 1.994 275 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 275 L C 2.521 179.142 176.870 -0.414 0.000 1.071 275 L CA 2.234 56.445 54.840 -1.049 0.000 0.745 275 L CB -1.295 40.326 42.059 -0.730 0.000 0.892 275 L HN 1.009 nan 8.230 nan 0.000 0.431 276 H N -1.040 117.839 119.070 -0.320 0.000 2.353 276 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 276 H C 2.017 177.225 175.328 -0.199 0.000 1.090 276 H CA 2.264 58.190 56.048 -0.203 0.000 1.327 276 H CB -0.363 29.314 29.762 -0.141 0.000 1.383 276 H HN 0.381 nan 8.280 nan 0.000 0.508 277 T N 1.158 115.540 114.554 -0.287 0.000 2.720 277 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 277 T C 2.148 176.495 174.700 -0.589 0.000 1.037 277 T CA 1.406 63.299 62.100 -0.345 0.000 1.144 277 T CB -0.124 68.675 68.868 -0.114 0.000 0.864 277 T HN 0.243 nan 8.240 nan 0.000 0.444 278 R N 1.300 121.483 120.500 -0.528 0.000 2.066 278 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 278 R C 1.809 177.903 176.300 -0.344 0.000 1.131 278 R CA 1.651 57.396 56.100 -0.591 0.000 0.955 278 R CB -0.789 29.450 30.300 -0.103 0.000 0.851 278 R HN 0.350 nan 8.270 nan 0.000 0.432 279 D N 0.238 120.482 120.400 -0.260 0.000 2.104 279 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 279 D C 1.992 178.164 176.300 -0.212 0.000 0.994 279 D CA 1.174 55.070 54.000 -0.174 0.000 0.830 279 D CB -0.309 40.414 40.800 -0.129 0.000 0.959 279 D HN 0.269 nan 8.370 nan 0.000 0.452 280 R N -0.212 120.074 120.500 -0.355 0.000 2.096 280 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 280 R C 2.326 178.471 176.300 -0.259 0.000 1.127 280 R CA 1.466 57.366 56.100 -0.333 0.000 0.968 280 R CB -0.237 29.758 30.300 -0.509 0.000 0.861 280 R HN 0.302 nan 8.270 nan 0.000 0.440 281 H N 0.107 118.938 119.070 -0.399 0.000 2.321 281 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 281 H C 1.937 177.134 175.328 -0.219 0.000 1.087 281 H CA 2.654 58.487 56.048 -0.359 0.000 1.319 281 H CB -0.338 29.040 29.762 -0.642 0.000 1.379 281 H HN 0.328 nan 8.280 nan 0.000 0.501 282 T N -1.352 113.094 114.554 -0.181 0.000 2.897 282 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 282 T C 1.723 176.373 174.700 -0.084 0.000 1.084 282 T CA 1.454 63.549 62.100 -0.008 0.000 1.123 282 T CB -0.247 68.687 68.868 0.109 0.000 0.865 282 T HN 0.417 nan 8.240 nan 0.000 0.496 283 K N 1.057 121.357 120.400 -0.166 0.000 2.362 283 K HA 0.135 4.455 4.320 -0.000 0.000 0.200 283 K C 2.225 178.718 176.600 -0.180 0.000 1.046 283 K CA 1.218 57.427 56.287 -0.131 0.000 0.952 283 K CB -0.465 31.965 32.500 -0.118 0.000 0.753 283 K HN 0.700 nan 8.250 nan 0.000 0.466 284 I N -1.884 118.480 120.570 -0.342 0.000 2.830 284 I HA -0.133 4.037 4.170 -0.000 0.000 0.263 284 I C 1.439 177.360 176.117 -0.326 0.000 1.230 284 I CA 1.146 62.234 61.300 -0.354 0.000 1.480 284 I CB -0.287 37.449 38.000 -0.440 0.000 1.095 284 I HN 0.112 nan 8.210 nan 0.000 0.455 285 H N 1.599 120.580 119.070 -0.149 0.000 2.547 285 H HA 0.164 4.720 4.556 -0.000 0.000 0.272 285 H C 2.065 177.359 175.328 -0.057 0.000 0.989 285 H CA 1.054 57.050 56.048 -0.087 0.000 1.214 285 H CB 0.303 30.022 29.762 -0.072 0.000 1.389 285 H HN 0.474 nan 8.280 nan 0.000 0.577 286 L N 0.574 121.813 121.223 0.028 0.000 2.354 286 L HA 0.081 4.421 4.340 -0.000 0.000 0.212 286 L C 1.322 178.186 176.870 -0.009 0.000 1.091 286 L CA 0.176 55.023 54.840 0.011 0.000 0.828 286 L CB 0.128 42.186 42.059 -0.002 0.000 0.973 286 L HN 0.107 nan 8.230 nan 0.000 0.461 287 R N -0.772 119.709 120.500 -0.033 0.000 2.700 287 R HA 0.492 4.832 4.340 -0.000 0.000 0.253 287 R C -0.317 175.965 176.300 -0.030 0.000 1.091 287 R CA -0.781 55.300 56.100 -0.033 0.000 1.104 287 R CB 0.840 31.113 30.300 -0.046 0.000 1.202 287 R HN -0.170 nan 8.270 nan 0.000 0.532 288 Q N 0.000 119.786 119.800 -0.024 0.000 2.315 288 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 288 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 288 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 288 Q HN 0.000 nan 8.270 nan 0.000 0.481