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 1cit_1_A DATA FIRST_RESID 230 DATA SEQUENCE GRCAVCGDNA SCQHYGVRTC EGCKGFFKRT VQKSAKYICL ANKDCPVDKR DATA SEQUENCE RRNRCQFCRF QKCLAVGMVK EVVRTDSLKG RRGRLPSKP 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 230 G HA2 0.000 nan 3.960 nan 0.000 0.244 230 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 230 G C 0.000 174.905 174.900 0.009 0.000 0.946 230 G CA 0.000 45.105 45.100 0.007 0.000 0.502 231 R N -1.528 118.980 120.500 0.013 0.000 2.517 231 R HA 0.246 4.585 4.340 -0.000 0.000 0.265 231 R C 0.745 177.057 176.300 0.020 0.000 0.921 231 R CA 0.168 56.277 56.100 0.014 0.000 1.054 231 R CB 0.216 30.525 30.300 0.015 0.000 1.340 231 R HN 0.637 nan 8.270 nan 0.000 0.551 232 C N 1.485 120.800 119.300 0.025 0.000 2.651 232 C HA 0.355 4.815 4.460 -0.000 0.000 0.410 232 C C 1.824 176.827 174.990 0.022 0.000 1.372 232 C CA 0.019 59.056 59.018 0.032 0.000 1.707 232 C CB 0.262 28.022 27.740 0.034 0.000 2.501 232 C HN 0.613 nan 8.230 nan 0.000 0.598 233 A N 4.654 127.486 122.820 0.021 0.000 2.239 233 A HA 0.124 4.444 4.320 -0.000 0.000 0.209 233 A C 1.468 179.059 177.584 0.012 0.000 1.171 233 A CA 1.593 53.637 52.037 0.011 0.000 0.768 233 A CB -0.150 18.852 19.000 0.003 0.000 0.790 233 A HN 0.889 nan 8.150 nan 0.000 0.478 234 V N -1.524 118.403 119.914 0.021 0.000 2.735 234 V HA -0.103 4.017 4.120 -0.000 0.000 0.234 234 V C 2.477 178.580 176.094 0.016 0.000 1.121 234 V CA 1.266 63.581 62.300 0.025 0.000 1.160 234 V CB -0.459 31.393 31.823 0.048 0.000 0.908 234 V HN 0.789 nan 8.190 nan 0.000 0.495 235 C N 0.336 119.643 119.300 0.011 0.000 2.674 235 C HA 0.627 5.086 4.460 -0.000 0.000 0.276 235 C C 2.003 176.992 174.990 -0.000 0.000 1.300 235 C CA 0.320 59.336 59.018 -0.003 0.000 1.732 235 C CB 0.011 27.741 27.740 -0.017 0.000 2.076 235 C HN 1.092 nan 8.230 nan 0.000 0.548 236 G N 0.831 109.635 108.800 0.007 0.000 2.176 236 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.232 236 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.232 236 G C -0.092 174.813 174.900 0.007 0.000 0.986 236 G CA 0.441 45.545 45.100 0.007 0.000 0.643 236 G HN 0.657 nan 8.290 nan 0.000 0.522 237 D N 0.749 121.154 120.400 0.008 0.000 2.278 237 D HA 0.162 4.801 4.640 -0.000 0.000 0.240 237 D C 0.826 177.135 176.300 0.015 0.000 1.347 237 D CA 0.167 54.172 54.000 0.008 0.000 0.945 237 D CB 0.115 40.919 40.800 0.007 0.000 1.175 237 D HN 0.340 nan 8.370 nan 0.000 0.519 238 N N -0.968 117.742 118.700 0.016 0.000 2.530 238 N HA 0.505 5.245 4.740 -0.000 0.000 0.273 238 N C -0.879 174.651 175.510 0.033 0.000 1.173 238 N CA -0.309 52.753 53.050 0.021 0.000 0.967 238 N CB 1.399 39.896 38.487 0.018 0.000 1.109 238 N HN 0.386 nan 8.380 nan 0.000 0.453 239 A N -0.001 122.842 122.820 0.039 0.000 2.449 239 A HA 0.564 4.884 4.320 -0.000 0.000 0.302 239 A C 0.433 178.049 177.584 0.053 0.000 1.048 239 A CA -0.612 51.462 52.037 0.063 0.000 0.708 239 A CB 1.064 20.107 19.000 0.071 0.000 1.274 239 A HN 0.657 nan 8.150 nan 0.000 0.410 240 S N -0.348 115.395 115.700 0.072 0.000 2.506 240 S HA 0.294 4.764 4.470 -0.000 0.000 0.219 240 S C 0.787 175.397 174.600 0.017 0.000 1.031 240 S CA 0.799 59.025 58.200 0.043 0.000 0.911 240 S CB -0.985 62.243 63.200 0.048 0.000 0.812 240 S HN 2.209 nan 8.310 nan 0.000 0.497 241 C N -0.358 118.949 119.300 0.012 0.000 3.276 241 C HA 0.621 5.081 4.460 -0.000 0.000 0.370 241 C C -1.373 173.484 174.990 -0.223 0.000 1.624 241 C CA -1.012 57.945 59.018 -0.101 0.000 1.179 241 C CB 0.696 28.350 27.740 -0.142 0.000 1.909 241 C HN 0.337 nan 8.230 nan 0.000 0.434 242 Q N 1.341 120.944 119.800 -0.329 0.000 2.299 242 Q HA 0.472 4.812 4.340 -0.000 0.000 0.246 242 Q C -0.889 174.657 176.000 -0.756 0.000 0.935 242 Q CA 0.450 56.039 55.803 -0.357 0.000 0.887 242 Q CB 0.582 29.185 28.738 -0.225 0.000 1.223 242 Q HN 0.840 nan 8.270 nan 0.000 0.439 243 H N 1.630 120.634 119.070 -0.109 0.000 3.096 243 H HA 0.098 4.653 4.556 -0.001 0.000 0.335 243 H C -0.731 174.498 175.328 -0.164 0.000 0.990 243 H CA -0.516 55.404 56.048 -0.214 0.000 1.393 243 H CB 0.650 30.406 29.762 -0.011 0.000 1.742 243 H HN 0.634 nan 8.280 nan 0.000 0.501 244 Y N 1.361 121.708 120.300 0.079 0.000 3.168 244 Y HA -0.269 4.283 4.550 0.003 0.000 0.207 244 Y C 1.592 177.460 175.900 -0.055 0.000 1.280 244 Y CA 1.270 59.395 58.100 0.042 0.000 1.235 244 Y CB -1.819 36.684 38.460 0.072 0.000 1.370 244 Y HN 1.136 nan 8.280 nan 0.000 0.537 245 G N -2.468 106.315 108.800 -0.029 0.000 2.225 245 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 245 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 245 G C -0.147 174.725 174.900 -0.048 0.000 0.988 245 G CA -0.037 45.042 45.100 -0.035 0.000 0.625 245 G HN 0.851 nan 8.290 nan 0.000 0.527 246 V N 0.017 119.905 119.914 -0.044 0.000 2.789 246 V HA 0.671 4.791 4.120 -0.000 0.000 0.311 246 V C 0.575 176.667 176.094 -0.004 0.000 1.073 246 V CA -1.205 61.075 62.300 -0.033 0.000 0.921 246 V CB 1.840 33.637 31.823 -0.044 0.000 1.009 246 V HN 0.420 nan 8.190 nan 0.000 0.426 247 R N 3.374 123.870 120.500 -0.006 0.000 2.543 247 R HA 0.303 4.643 4.340 -0.000 0.000 0.348 247 R C 0.118 176.461 176.300 0.071 0.000 0.981 247 R CA 0.751 56.862 56.100 0.018 0.000 1.019 247 R CB -0.545 29.759 30.300 0.005 0.000 0.944 247 R HN 1.053 nan 8.270 nan 0.000 0.425 248 T N 0.822 115.477 114.554 0.170 0.000 2.865 248 T HA 0.539 4.889 4.350 -0.000 0.000 0.294 248 T C 0.181 174.993 174.700 0.186 0.000 1.119 248 T CA -0.685 61.518 62.100 0.172 0.000 1.007 248 T CB 0.793 69.767 68.868 0.177 0.000 1.225 248 T HN 0.674 nan 8.240 nan 0.000 0.515 249 C N 0.410 119.758 119.300 0.081 0.000 2.347 249 C HA 0.636 5.095 4.460 -0.000 0.000 0.366 249 C C 1.848 176.808 174.990 -0.051 0.000 1.241 249 C CA -0.659 58.378 59.018 0.031 0.000 2.360 249 C CB 0.376 28.132 27.740 0.026 0.000 2.290 249 C HN 0.925 nan 8.230 nan 0.000 0.587 250 E N 0.995 121.157 120.200 -0.062 0.000 2.209 250 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 250 E C 2.079 178.667 176.600 -0.020 0.000 0.993 250 E CA 1.766 58.114 56.400 -0.086 0.000 0.819 250 E CB -0.656 29.023 29.700 -0.036 0.000 0.745 250 E HN 1.003 nan 8.360 nan 0.000 0.477 251 G N 1.009 109.812 108.800 0.005 0.000 2.524 251 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.215 251 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.215 251 G C 1.891 176.842 174.900 0.085 0.000 1.239 251 G CA 1.049 46.167 45.100 0.030 0.000 0.798 251 G HN 0.336 nan 8.290 nan 0.000 0.557 252 C N 0.470 119.823 119.300 0.089 0.000 2.411 252 C HA 0.021 4.480 4.460 -0.000 0.000 0.279 252 C C 2.708 177.847 174.990 0.249 0.000 1.288 252 C CA 1.042 60.174 59.018 0.190 0.000 1.764 252 C CB -0.783 27.045 27.740 0.146 0.000 1.974 252 C HN 0.634 nan 8.230 nan 0.000 0.498 253 K N 1.004 121.481 120.400 0.129 0.000 1.980 253 K HA -0.201 4.119 4.320 -0.000 0.000 0.223 253 K C 2.139 178.878 176.600 0.231 0.000 1.052 253 K CA 2.304 58.677 56.287 0.144 0.000 0.974 253 K CB -0.805 31.591 32.500 -0.175 0.000 0.734 253 K HN 0.457 nan 8.250 nan 0.000 0.447 254 G N 0.314 109.203 108.800 0.149 0.000 2.442 254 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.219 254 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.219 254 G C 1.359 176.336 174.900 0.129 0.000 1.141 254 G CA 0.808 45.983 45.100 0.125 0.000 0.763 254 G HN 0.446 nan 8.290 nan 0.000 0.554 255 F N 0.903 120.884 119.950 0.052 0.000 2.069 255 F HA -0.055 4.471 4.527 -0.002 0.000 0.298 255 F C 2.176 177.992 175.800 0.028 0.000 1.113 255 F CA 1.437 59.462 58.000 0.041 0.000 1.214 255 F CB -0.592 38.452 39.000 0.075 0.000 0.978 255 F HN 0.141 nan 8.300 nan 0.000 0.474 256 F N 1.298 121.194 119.950 -0.091 0.000 2.095 256 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 256 F C 2.550 178.109 175.800 -0.402 0.000 1.104 256 F CA 2.369 60.239 58.000 -0.217 0.000 1.232 256 F CB -0.772 38.189 39.000 -0.065 0.000 0.987 256 F HN 0.008 nan 8.300 nan 0.000 0.475 257 K N 0.240 120.444 120.400 -0.326 0.000 1.969 257 K HA -0.220 4.100 4.320 -0.000 0.000 0.216 257 K C 2.323 178.711 176.600 -0.354 0.000 1.048 257 K CA 1.848 57.904 56.287 -0.385 0.000 0.948 257 K CB -0.291 32.131 32.500 -0.130 0.000 0.726 257 K HN 0.172 nan 8.250 nan 0.000 0.442 258 R N 0.068 120.418 120.500 -0.250 0.000 2.113 258 R HA -0.156 4.184 4.340 -0.000 0.000 0.244 258 R C 2.448 178.526 176.300 -0.370 0.000 1.142 258 R CA 2.236 58.196 56.100 -0.234 0.000 0.953 258 R CB -0.945 29.269 30.300 -0.144 0.000 0.860 258 R HN 0.393 nan 8.270 nan 0.000 0.438 259 T N 0.979 115.184 114.554 -0.583 0.000 2.607 259 T HA -0.148 4.201 4.350 -0.000 0.000 0.267 259 T C 2.075 176.348 174.700 -0.711 0.000 1.049 259 T CA 1.778 63.391 62.100 -0.813 0.000 1.162 259 T CB -0.385 67.632 68.868 -1.418 0.000 0.863 259 T HN 0.023 nan 8.240 nan 0.000 0.424 260 V N 1.712 121.189 119.914 -0.729 0.000 2.332 260 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 260 V C 2.615 178.504 176.094 -0.343 0.000 1.055 260 V CA 1.698 63.679 62.300 -0.532 0.000 1.038 260 V CB -0.782 30.661 31.823 -0.633 0.000 0.651 260 V HN 0.540 nan 8.190 nan 0.000 0.450 261 Q N 0.211 119.829 119.800 -0.304 0.000 1.942 261 Q HA -0.222 4.118 4.340 -0.000 0.000 0.203 261 Q C 2.245 178.133 176.000 -0.186 0.000 0.987 261 Q CA 1.571 57.257 55.803 -0.195 0.000 0.844 261 Q CB -0.349 28.298 28.738 -0.152 0.000 0.911 261 Q HN 0.545 nan 8.270 nan 0.000 0.423 262 K N 0.684 120.962 120.400 -0.202 0.000 2.442 262 K HA -0.055 4.264 4.320 -0.000 0.000 0.199 262 K C 0.486 176.964 176.600 -0.203 0.000 1.044 262 K CA 0.761 56.941 56.287 -0.178 0.000 0.941 262 K CB -0.009 32.388 32.500 -0.172 0.000 0.759 262 K HN 0.111 nan 8.250 nan 0.000 0.472 263 S N -0.738 114.809 115.700 -0.256 0.000 3.521 263 S HA -0.217 4.253 4.470 -0.000 0.000 0.328 263 S C 0.278 174.700 174.600 -0.296 0.000 1.165 263 S CA 0.261 58.314 58.200 -0.246 0.000 0.941 263 S CB -1.893 61.212 63.200 -0.158 0.000 0.951 263 S HN 0.625 nan 8.310 nan 0.000 0.539 264 A N 0.632 123.206 122.820 -0.411 0.000 2.561 264 A HA 0.469 4.789 4.320 -0.000 0.000 0.234 264 A C 0.530 177.747 177.584 -0.612 0.000 1.055 264 A CA 0.979 52.721 52.037 -0.492 0.000 0.756 264 A CB 0.108 18.745 19.000 -0.605 0.000 0.986 264 A HN 1.248 nan 8.150 nan 0.000 0.505 265 K N 2.283 122.431 120.400 -0.420 0.000 2.394 265 K HA 0.603 4.923 4.320 -0.000 0.000 0.260 265 K C -0.834 175.692 176.600 -0.122 0.000 0.967 265 K CA -0.469 55.663 56.287 -0.259 0.000 0.855 265 K CB 0.661 33.112 32.500 -0.082 0.000 1.101 265 K HN 0.683 nan 8.250 nan 0.000 0.433 266 Y N 0.386 120.780 120.300 0.157 0.000 2.458 266 Y HA 0.735 5.284 4.550 -0.001 0.000 0.322 266 Y C 0.517 176.629 175.900 0.352 0.000 1.259 266 Y CA -1.371 56.877 58.100 0.245 0.000 1.302 266 Y CB 1.802 40.454 38.460 0.320 0.000 1.314 266 Y HN 0.440 nan 8.280 nan 0.000 0.509 267 I N 1.361 122.190 120.570 0.431 0.000 2.607 267 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 267 I C -1.304 174.795 176.117 -0.031 0.000 1.129 267 I CA -0.649 60.728 61.300 0.128 0.000 1.042 267 I CB 1.974 40.014 38.000 0.067 0.000 1.242 267 I HN 0.601 nan 8.210 nan 0.000 0.421 268 C N 6.792 125.846 119.300 -0.411 0.000 2.394 268 C HA 0.396 4.856 4.460 -0.000 0.000 0.362 268 C C 1.620 176.501 174.990 -0.182 0.000 1.268 268 C CA -0.364 58.467 59.018 -0.312 0.000 1.828 268 C CB -0.446 26.949 27.740 -0.576 0.000 2.442 268 C HN 0.861 nan 8.230 nan 0.000 0.549 269 L N 4.757 125.929 121.223 -0.085 0.000 2.156 269 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 269 L C 2.196 179.030 176.870 -0.059 0.000 1.095 269 L CA 1.384 56.189 54.840 -0.058 0.000 0.770 269 L CB -0.786 41.255 42.059 -0.030 0.000 0.914 269 L HN 0.891 nan 8.230 nan 0.000 0.439 270 A N 0.820 123.606 122.820 -0.057 0.000 3.983 270 A HA 0.093 4.412 4.320 -0.000 0.000 0.161 270 A C 0.379 177.928 177.584 -0.058 0.000 1.632 270 A CA 0.395 52.407 52.037 -0.042 0.000 1.257 270 A CB -0.313 18.674 19.000 -0.022 0.000 1.295 270 A HN 0.383 nan 8.150 nan 0.000 0.522 271 N N -0.592 118.083 118.700 -0.041 0.000 2.599 271 N HA 0.290 5.030 4.740 -0.000 0.000 0.309 271 N C -1.229 174.269 175.510 -0.021 0.000 1.743 271 N CA -0.214 52.812 53.050 -0.040 0.000 0.918 271 N CB 0.688 39.166 38.487 -0.016 0.000 1.339 271 N HN 0.478 nan 8.380 nan 0.000 0.493 272 K N -0.076 120.295 120.400 -0.049 0.000 3.035 272 K HA -0.239 4.081 4.320 -0.000 0.000 0.262 272 K C -0.504 176.184 176.600 0.146 0.000 1.024 272 K CA 0.897 57.224 56.287 0.067 0.000 0.748 272 K CB -0.898 31.661 32.500 0.099 0.000 1.247 272 K HN 0.369 nan 8.250 nan 0.000 0.482 273 D N -0.615 119.842 120.400 0.094 0.000 2.783 273 D HA 0.116 4.756 4.640 -0.000 0.000 0.306 273 D C -0.225 176.111 176.300 0.061 0.000 1.633 273 D CA -0.379 53.670 54.000 0.082 0.000 0.796 273 D CB 0.317 41.150 40.800 0.055 0.000 1.230 273 D HN 0.284 nan 8.370 nan 0.000 0.441 274 C N 1.594 120.934 119.300 0.067 0.000 2.746 274 C HA 0.223 4.682 4.460 -0.000 0.000 0.403 274 C C -1.825 173.186 174.990 0.035 0.000 1.270 274 C CA -0.704 58.340 59.018 0.043 0.000 1.978 274 C CB -0.041 27.726 27.740 0.045 0.000 2.724 274 C HN 0.343 nan 8.230 nan 0.000 0.678 275 P HA 0.248 nan 4.420 nan 0.000 0.276 275 P C -0.877 176.424 177.300 0.001 0.000 1.253 275 P CA 0.162 63.267 63.100 0.009 0.000 0.766 275 P CB 0.306 32.007 31.700 0.002 0.000 0.845 276 V N 5.088 125.005 119.914 0.004 0.000 2.275 276 V HA 0.300 4.420 4.120 -0.000 0.000 0.272 276 V C 0.178 176.265 176.094 -0.011 0.000 1.028 276 V CA -0.177 62.119 62.300 -0.008 0.000 0.810 276 V CB 0.494 32.321 31.823 0.006 0.000 1.043 276 V HN 0.647 nan 8.190 nan 0.000 0.453 277 D N 3.042 123.430 120.400 -0.020 0.000 2.652 277 D HA 0.217 4.857 4.640 -0.000 0.000 0.285 277 D C 0.740 177.024 176.300 -0.026 0.000 1.173 277 D CA -0.865 53.125 54.000 -0.016 0.000 0.981 277 D CB 2.250 43.043 40.800 -0.011 0.000 1.440 277 D HN 0.128 nan 8.370 nan 0.000 0.485 278 K N -0.225 120.163 120.400 -0.019 0.000 2.211 278 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 278 K C 1.918 178.501 176.600 -0.028 0.000 1.047 278 K CA 1.163 57.437 56.287 -0.022 0.000 0.935 278 K CB 0.168 32.660 32.500 -0.013 0.000 0.728 278 K HN 0.300 nan 8.250 nan 0.000 0.452 279 R N -0.243 120.242 120.500 -0.025 0.000 2.156 279 R HA 0.107 4.447 4.340 -0.000 0.000 0.207 279 R C 0.891 177.171 176.300 -0.033 0.000 1.040 279 R CA 0.497 56.581 56.100 -0.026 0.000 1.013 279 R CB 0.395 30.684 30.300 -0.018 0.000 0.931 279 R HN 0.043 nan 8.270 nan 0.000 0.465 280 R N 0.160 120.638 120.500 -0.036 0.000 2.613 280 R HA 0.137 4.477 4.340 -0.000 0.000 0.361 280 R C 1.227 177.489 176.300 -0.062 0.000 1.072 280 R CA -0.178 55.897 56.100 -0.042 0.000 1.089 280 R CB 0.631 30.914 30.300 -0.028 0.000 1.343 280 R HN 0.156 nan 8.270 nan 0.000 0.571 281 R N -0.006 120.445 120.500 -0.082 0.000 2.189 281 R HA 0.035 4.375 4.340 -0.000 0.000 0.218 281 R C 0.622 176.802 176.300 -0.199 0.000 1.074 281 R CA 1.032 57.053 56.100 -0.131 0.000 0.991 281 R CB -0.063 30.155 30.300 -0.136 0.000 0.883 281 R HN 0.156 nan 8.270 nan 0.000 0.457 282 N N 0.838 119.443 118.700 -0.158 0.000 2.299 282 N HA 0.062 4.802 4.740 -0.000 0.000 0.187 282 N C 1.246 176.683 175.510 -0.123 0.000 1.099 282 N CA 0.030 52.978 53.050 -0.170 0.000 0.867 282 N CB 0.190 38.603 38.487 -0.123 0.000 0.974 282 N HN 0.310 nan 8.380 nan 0.000 0.477 283 R N 0.209 120.655 120.500 -0.090 0.000 2.096 283 R HA 0.010 4.350 4.340 -0.000 0.000 0.235 283 R C 0.736 177.001 176.300 -0.058 0.000 1.127 283 R CA 0.716 56.780 56.100 -0.060 0.000 0.968 283 R CB 0.050 30.326 30.300 -0.041 0.000 0.861 283 R HN 0.101 nan 8.270 nan 0.000 0.440 284 C N -0.070 119.188 119.300 -0.069 0.000 2.481 284 C HA 0.260 4.719 4.460 -0.000 0.000 0.324 284 C C 1.073 176.011 174.990 -0.086 0.000 1.170 284 C CA -0.826 58.167 59.018 -0.042 0.000 1.361 284 C CB 1.821 29.575 27.740 0.023 0.000 1.977 284 C HN 0.438 nan 8.230 nan 0.000 0.459 285 Q N 2.662 122.380 119.800 -0.137 0.000 2.008 285 Q HA -0.031 4.309 4.340 -0.000 0.000 0.196 285 Q C 1.588 177.608 176.000 0.033 0.000 0.973 285 Q CA 1.599 57.232 55.803 -0.283 0.000 0.826 285 Q CB -0.117 28.099 28.738 -0.869 0.000 0.894 285 Q HN 0.906 nan 8.270 nan 0.000 0.439 286 F N 1.380 121.343 119.950 0.022 0.000 2.048 286 F HA -0.422 4.105 4.527 0.000 0.000 0.296 286 F C 2.242 178.219 175.800 0.295 0.000 1.109 286 F CA 1.814 60.016 58.000 0.336 0.000 1.214 286 F CB -0.558 38.586 39.000 0.240 0.000 0.963 286 F HN 0.129 nan 8.300 nan 0.000 0.491 287 C N 0.588 120.188 119.300 0.500 0.000 2.411 287 C HA -0.176 4.284 4.460 -0.000 0.000 0.279 287 C C 2.863 177.950 174.990 0.162 0.000 1.288 287 C CA 1.484 60.688 59.018 0.311 0.000 1.764 287 C CB -1.463 26.426 27.740 0.249 0.000 1.974 287 C HN 0.559 nan 8.230 nan 0.000 0.498 288 R N -0.697 119.894 120.500 0.151 0.000 2.090 288 R HA -0.109 4.231 4.340 -0.000 0.000 0.228 288 R C 2.122 178.676 176.300 0.424 0.000 1.110 288 R CA 1.434 57.608 56.100 0.125 0.000 0.973 288 R CB -0.450 29.707 30.300 -0.237 0.000 0.869 288 R HN 0.466 nan 8.270 nan 0.000 0.440 289 F N 1.873 122.075 119.950 0.420 0.000 2.206 289 F HA -0.099 4.427 4.527 -0.001 0.000 0.298 289 F C 2.375 178.244 175.800 0.115 0.000 1.090 289 F CA 1.552 59.781 58.000 0.382 0.000 1.323 289 F CB -0.588 38.615 39.000 0.340 0.000 1.028 289 F HN 0.093 nan 8.300 nan 0.000 0.492 290 Q N 0.446 120.223 119.800 -0.038 0.000 2.077 290 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 290 Q C 2.409 178.350 176.000 -0.100 0.000 0.989 290 Q CA 2.238 57.912 55.803 -0.215 0.000 0.853 290 Q CB -0.298 28.309 28.738 -0.217 0.000 0.907 290 Q HN 0.395 nan 8.270 nan 0.000 0.418 291 K N -0.450 119.952 120.400 0.003 0.000 2.057 291 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 291 K C 2.122 178.721 176.600 -0.002 0.000 1.050 291 K CA 1.212 57.505 56.287 0.010 0.000 0.935 291 K CB -0.162 32.361 32.500 0.039 0.000 0.715 291 K HN 0.353 nan 8.250 nan 0.000 0.439 292 C N 0.992 120.326 119.300 0.058 0.000 2.391 292 C HA -0.154 4.306 4.460 -0.000 0.000 0.276 292 C C 2.516 177.442 174.990 -0.108 0.000 1.217 292 C CA 0.792 59.831 59.018 0.035 0.000 1.766 292 C CB -0.886 27.042 27.740 0.312 0.000 2.046 292 C HN 0.470 nan 8.230 nan 0.000 0.475 293 L N 0.517 121.645 121.223 -0.159 0.000 2.095 293 L HA -0.045 4.295 4.340 -0.000 0.000 0.204 293 L C 2.914 179.719 176.870 -0.108 0.000 1.080 293 L CA 1.300 56.039 54.840 -0.169 0.000 0.759 293 L CB -0.959 40.936 42.059 -0.274 0.000 0.914 293 L HN 0.301 nan 8.230 nan 0.000 0.439 294 A N 0.675 123.441 122.820 -0.089 0.000 1.892 294 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 294 A C 2.117 179.674 177.584 -0.045 0.000 1.188 294 A CA 2.219 54.224 52.037 -0.054 0.000 0.631 294 A CB -1.041 17.939 19.000 -0.033 0.000 0.822 294 A HN 0.345 nan 8.150 nan 0.000 0.447 295 V N -3.093 116.792 119.914 -0.047 0.000 3.592 295 V HA 0.468 4.588 4.120 -0.000 0.000 0.272 295 V C 1.183 177.243 176.094 -0.057 0.000 1.228 295 V CA 0.541 62.816 62.300 -0.042 0.000 1.173 295 V CB -1.249 30.554 31.823 -0.033 0.000 0.873 295 V HN 1.762 nan 8.190 nan 0.000 0.476 296 G N 0.561 109.318 108.800 -0.071 0.000 2.291 296 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.271 296 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.271 296 G C -0.206 174.634 174.900 -0.100 0.000 1.099 296 G CA 0.302 45.361 45.100 -0.068 0.000 0.919 296 G HN 0.539 nan 8.290 nan 0.000 0.496 297 M N 0.153 119.631 119.600 -0.203 0.000 2.185 297 M HA 0.322 4.802 4.480 -0.000 0.000 0.357 297 M C 0.666 176.898 176.300 -0.115 0.000 1.260 297 M CA -0.279 54.789 55.300 -0.386 0.000 1.124 297 M CB 1.446 33.347 32.600 -1.164 0.000 1.600 297 M HN -0.040 nan 8.290 nan 0.000 0.467 298 V N 5.447 125.409 119.914 0.081 0.000 2.389 298 V HA 0.075 4.195 4.120 -0.000 0.000 0.264 298 V C 1.170 177.545 176.094 0.469 0.000 1.049 298 V CA -0.171 62.273 62.300 0.239 0.000 0.932 298 V CB 0.540 32.461 31.823 0.162 0.000 1.011 298 V HN 0.836 nan 8.190 nan 0.000 0.475 299 K N 2.871 123.523 120.400 0.419 0.000 2.209 299 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 299 K C 1.525 178.208 176.600 0.139 0.000 1.048 299 K CA 1.342 57.765 56.287 0.227 0.000 0.940 299 K CB 0.230 32.781 32.500 0.086 0.000 0.729 299 K HN 0.708 nan 8.250 nan 0.000 0.451 300 E N 0.576 120.866 120.200 0.150 0.000 2.274 300 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 300 E C 1.639 178.325 176.600 0.142 0.000 0.996 300 E CA 0.615 57.080 56.400 0.108 0.000 0.840 300 E CB 0.087 29.837 29.700 0.083 0.000 0.772 300 E HN 0.004 nan 8.360 nan 0.000 0.491 301 V N 0.950 121.004 119.914 0.233 0.000 3.217 301 V HA -0.060 4.060 4.120 -0.000 0.000 0.264 301 V C 0.797 177.101 176.094 0.350 0.000 1.135 301 V CA 0.529 62.992 62.300 0.271 0.000 1.142 301 V CB -0.053 31.960 31.823 0.317 0.000 0.754 301 V HN 0.035 nan 8.190 nan 0.000 0.484 302 V N 2.434 122.530 119.914 0.303 0.000 2.381 302 V HA 0.152 4.272 4.120 -0.000 0.000 0.257 302 V C 0.972 177.135 176.094 0.116 0.000 1.057 302 V CA -0.340 62.087 62.300 0.212 0.000 1.013 302 V CB -0.247 31.546 31.823 -0.051 0.000 1.069 302 V HN 0.464 nan 8.190 nan 0.000 0.484 303 R N 3.435 124.013 120.500 0.130 0.000 2.619 303 R HA 0.258 4.598 4.340 -0.000 0.000 0.268 303 R C 0.617 176.938 176.300 0.035 0.000 0.990 303 R CA 0.804 56.948 56.100 0.073 0.000 1.092 303 R CB 0.260 30.602 30.300 0.070 0.000 0.935 303 R HN 0.934 nan 8.270 nan 0.000 0.415 304 T N -1.193 113.374 114.554 0.021 0.000 2.762 304 T HA 0.364 4.714 4.350 -0.000 0.000 0.301 304 T C -0.473 174.229 174.700 0.004 0.000 1.299 304 T CA -0.693 61.408 62.100 0.002 0.000 1.005 304 T CB 1.633 70.495 68.868 -0.009 0.000 1.377 304 T HN 0.688 nan 8.240 nan 0.000 0.504 305 D N 0.906 121.304 120.400 -0.004 0.000 3.417 305 D HA -0.283 4.357 4.640 -0.000 0.000 0.163 305 D C 1.539 177.840 176.300 0.002 0.000 1.070 305 D CA 1.772 55.771 54.000 -0.002 0.000 1.047 305 D CB -1.589 39.210 40.800 -0.001 0.000 0.514 305 D HN 0.648 nan 8.370 nan 0.000 0.532 306 S N -0.881 114.821 115.700 0.004 0.000 2.423 306 S HA -0.163 4.306 4.470 -0.000 0.000 0.238 306 S C 1.792 176.397 174.600 0.009 0.000 1.028 306 S CA 1.299 59.502 58.200 0.005 0.000 1.000 306 S CB -0.276 62.928 63.200 0.006 0.000 0.797 306 S HN 0.335 nan 8.310 nan 0.000 0.487 307 L N 0.582 121.812 121.223 0.012 0.000 2.592 307 L HA 0.178 4.518 4.340 -0.000 0.000 0.227 307 L C 0.927 177.809 176.870 0.020 0.000 1.127 307 L CA 0.012 54.863 54.840 0.018 0.000 0.884 307 L CB -0.070 42.004 42.059 0.025 0.000 1.065 307 L HN 0.155 nan 8.230 nan 0.000 0.457 308 K N 0.539 120.947 120.400 0.013 0.000 2.412 308 K HA 0.181 4.501 4.320 -0.000 0.000 0.281 308 K C 1.156 177.764 176.600 0.013 0.000 1.027 308 K CA 0.926 57.219 56.287 0.011 0.000 0.989 308 K CB 0.442 32.943 32.500 0.002 0.000 0.935 308 K HN 0.175 nan 8.250 nan 0.000 0.475 309 G N 3.085 111.896 108.800 0.018 0.000 2.225 309 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 309 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 309 G C 0.147 175.059 174.900 0.022 0.000 0.988 309 G CA -0.087 45.023 45.100 0.018 0.000 0.625 309 G HN 0.607 nan 8.290 nan 0.000 0.527 310 R N 1.385 121.900 120.500 0.024 0.000 2.401 310 R HA 0.436 4.776 4.340 -0.000 0.000 0.299 310 R C 0.859 177.177 176.300 0.030 0.000 1.064 310 R CA 0.020 56.134 56.100 0.024 0.000 1.000 310 R CB 0.215 30.528 30.300 0.022 0.000 0.973 310 R HN 0.515 nan 8.270 nan 0.000 0.438 311 R N 1.102 121.617 120.500 0.025 0.000 2.719 311 R HA 0.476 4.816 4.340 -0.000 0.000 0.233 311 R C 0.239 176.551 176.300 0.020 0.000 1.257 311 R CA -0.099 56.018 56.100 0.027 0.000 1.109 311 R CB 0.622 30.937 30.300 0.026 0.000 1.447 311 R HN 0.861 nan 8.270 nan 0.000 0.537 312 G N 0.921 109.732 108.800 0.018 0.000 2.801 312 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.244 312 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.244 312 G C -0.566 174.336 174.900 0.003 0.000 1.385 312 G CA 0.024 45.129 45.100 0.009 0.000 0.894 312 G HN 0.654 nan 8.290 nan 0.000 0.562 313 R N -0.639 119.859 120.500 -0.004 0.000 2.543 313 R HA 0.450 4.790 4.340 -0.000 0.000 0.277 313 R C 0.843 177.142 176.300 -0.002 0.000 1.074 313 R CA -0.576 55.519 56.100 -0.008 0.000 1.076 313 R CB 0.058 30.350 30.300 -0.013 0.000 0.993 313 R HN 0.481 nan 8.270 nan 0.000 0.459 314 L N 4.859 126.081 121.223 -0.002 0.000 2.456 314 L HA 0.402 4.742 4.340 -0.000 0.000 0.257 314 L C -1.550 175.320 176.870 -0.001 0.000 1.162 314 L CA -2.053 52.789 54.840 0.002 0.000 0.808 314 L CB 0.701 42.764 42.059 0.005 0.000 1.136 314 L HN 0.655 nan 8.230 nan 0.000 0.466 315 P HA 0.157 nan 4.420 nan 0.000 0.288 315 P C -0.417 176.882 177.300 -0.001 0.000 1.267 315 P CA -0.408 62.692 63.100 -0.000 0.000 0.815 315 P CB 1.770 33.471 31.700 0.001 0.000 0.989 316 S N 0.017 115.715 115.700 -0.002 0.000 2.631 316 S HA 0.265 4.735 4.470 -0.000 0.000 0.246 316 S C 0.823 175.421 174.600 -0.002 0.000 1.068 316 S CA -0.135 58.063 58.200 -0.002 0.000 0.995 316 S CB -0.265 62.933 63.200 -0.004 0.000 0.944 316 S HN 0.640 nan 8.310 nan 0.000 0.529 317 K N 2.426 122.824 120.400 -0.002 0.000 2.206 317 K HA 0.801 5.120 4.320 -0.000 0.000 0.264 317 K C -2.156 174.444 176.600 -0.001 0.000 0.967 317 K CA -1.666 54.620 56.287 -0.002 0.000 0.844 317 K CB -1.097 31.402 32.500 -0.003 0.000 1.099 317 K HN 0.368 nan 8.250 nan 0.000 0.441 318 P HA 0.000 nan 4.420 nan 0.000 0.216 318 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 318 P CB 0.000 31.700 31.700 -0.000 0.000 0.726