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 1wpa_1_A DATA FIRST_RESID 416 DATA SEQUENCE WIREYPPITS DQQRQLYKRN FDTGLQEYKS LQSELDEINK ELSRLDKELD DATA SEQUENCE DYREESEEYM AAADEYNRLK QVKGSADYKS KKNHCKQLKS KLSHIKKMVG DATA SEQUENCE DYDRQKT 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 416 W HA 0.000 nan 4.660 nan 0.000 0.303 416 W C 0.000 176.332 176.519 -0.312 0.000 1.175 416 W CA 0.000 57.192 57.345 -0.256 0.000 1.226 416 W CB 0.000 29.197 29.460 -0.439 0.000 1.126 417 I N 1.919 122.405 120.570 -0.139 0.000 2.493 417 I HA -0.197 3.978 4.170 0.010 0.000 0.254 417 I C 2.203 178.375 176.117 0.092 0.000 1.160 417 I CA 1.498 62.825 61.300 0.044 0.000 1.445 417 I CB 0.044 38.096 38.000 0.087 0.000 1.086 417 I HN -0.028 nan 8.210 nan 0.000 0.433 418 R N 0.339 120.854 120.500 0.025 0.000 2.115 418 R HA -0.142 4.204 4.340 0.010 0.000 0.230 418 R C 1.826 178.126 176.300 -0.000 0.000 1.111 418 R CA 1.419 57.526 56.100 0.011 0.000 0.976 418 R CB -0.328 29.957 30.300 -0.026 0.000 0.870 418 R HN 0.498 nan 8.270 nan 0.000 0.445 419 E N -0.536 119.667 120.200 0.006 0.000 2.140 419 E HA -0.036 4.319 4.350 0.010 0.000 0.191 419 E C -0.198 176.155 176.600 -0.412 0.000 0.973 419 E CA 0.673 56.970 56.400 -0.171 0.000 0.829 419 E CB 0.343 29.990 29.700 -0.089 0.000 0.781 419 E HN 0.266 nan 8.360 nan 0.000 0.466 420 Y N 0.930 121.276 120.300 0.077 0.000 2.658 420 Y HA 0.251 4.808 4.550 0.012 0.000 0.362 420 Y C -2.327 173.790 175.900 0.362 0.000 1.017 420 Y CA -2.700 55.414 58.100 0.023 0.000 1.134 420 Y CB 0.799 39.177 38.460 -0.137 0.000 1.144 420 Y HN 0.011 nan 8.280 nan 0.000 0.655 421 P HA 0.181 nan 4.420 nan 0.000 0.275 421 P C -2.630 174.873 177.300 0.339 0.000 1.266 421 P CA -1.818 61.486 63.100 0.339 0.000 0.793 421 P CB 0.544 32.363 31.700 0.197 0.000 1.074 422 P HA 0.080 nan 4.420 nan 0.000 0.264 422 P C -0.044 177.283 177.300 0.045 0.000 1.183 422 P CA 0.753 63.933 63.100 0.133 0.000 0.763 422 P CB -0.010 31.756 31.700 0.110 0.000 0.807 423 I N 2.432 122.956 120.570 -0.077 0.000 2.529 423 I HA 0.078 4.254 4.170 0.010 0.000 0.284 423 I C 1.399 177.383 176.117 -0.221 0.000 1.082 423 I CA 0.441 61.536 61.300 -0.343 0.000 1.406 423 I CB 0.764 38.327 38.000 -0.729 0.000 1.405 423 I HN 0.414 nan 8.210 nan 0.000 0.548 424 T N -0.231 114.180 114.554 -0.238 0.000 3.145 424 T HA 0.264 4.619 4.350 0.010 0.000 0.281 424 T C 0.142 174.812 174.700 -0.050 0.000 1.003 424 T CA -0.223 61.850 62.100 -0.045 0.000 0.901 424 T CB -0.062 68.804 68.868 -0.003 0.000 1.112 424 T HN 0.651 nan 8.240 nan 0.000 0.535 425 S N -0.628 114.896 115.700 -0.294 0.000 2.565 425 S HA 0.443 4.919 4.470 0.010 0.000 0.269 425 S C -0.597 173.840 174.600 -0.271 0.000 1.153 425 S CA -0.670 57.449 58.200 -0.135 0.000 0.835 425 S CB 1.492 64.643 63.200 -0.083 0.000 1.122 425 S HN -0.128 nan 8.310 nan 0.000 0.462 426 D N 1.104 121.503 120.400 -0.001 0.000 2.144 426 D HA -0.063 4.583 4.640 0.010 0.000 0.199 426 D C 1.698 177.952 176.300 -0.077 0.000 0.984 426 D CA 1.692 55.702 54.000 0.018 0.000 0.834 426 D CB -0.205 40.642 40.800 0.078 0.000 0.955 426 D HN 0.613 nan 8.370 nan 0.000 0.465 427 Q N 0.285 120.044 119.800 -0.068 0.000 2.119 427 Q HA -0.109 4.237 4.340 0.010 0.000 0.201 427 Q C 2.050 177.995 176.000 -0.091 0.000 0.972 427 Q CA 0.922 56.691 55.803 -0.056 0.000 0.847 427 Q CB -0.236 28.484 28.738 -0.030 0.000 0.903 427 Q HN 0.408 nan 8.270 nan 0.000 0.433 428 Q N 0.521 120.215 119.800 -0.176 0.000 2.079 428 Q HA -0.178 4.168 4.340 0.010 0.000 0.200 428 Q C 2.149 177.925 176.000 -0.373 0.000 0.974 428 Q CA 1.102 56.760 55.803 -0.241 0.000 0.840 428 Q CB -0.011 28.524 28.738 -0.338 0.000 0.898 428 Q HN 0.295 nan 8.270 nan 0.000 0.430 429 R N -0.290 119.939 120.500 -0.452 0.000 2.091 429 R HA -0.184 4.162 4.340 0.010 0.000 0.238 429 R C 2.142 178.372 176.300 -0.118 0.000 1.136 429 R CA 1.720 57.595 56.100 -0.374 0.000 0.959 429 R CB -0.018 30.105 30.300 -0.296 0.000 0.856 429 R HN 0.331 nan 8.270 nan 0.000 0.437 430 Q N 0.739 120.500 119.800 -0.065 0.000 2.124 430 Q HA -0.166 4.180 4.340 0.010 0.000 0.202 430 Q C 2.180 178.216 176.000 0.060 0.000 0.977 430 Q CA 1.193 56.999 55.803 0.004 0.000 0.850 430 Q CB -0.368 28.372 28.738 0.004 0.000 0.901 430 Q HN 0.436 nan 8.270 nan 0.000 0.429 431 L N -0.543 120.729 121.223 0.081 0.000 2.046 431 L HA -0.204 4.142 4.340 0.010 0.000 0.208 431 L C 2.058 179.107 176.870 0.298 0.000 1.077 431 L CA 1.268 56.206 54.840 0.165 0.000 0.747 431 L CB -0.235 41.929 42.059 0.174 0.000 0.896 431 L HN 0.088 nan 8.230 nan 0.000 0.432 432 Y N 0.366 120.713 120.300 0.077 0.000 2.181 432 Y HA -0.266 4.289 4.550 0.009 0.000 0.288 432 Y C 2.648 178.580 175.900 0.052 0.000 1.146 432 Y CA 1.508 59.670 58.100 0.105 0.000 1.164 432 Y CB -0.646 37.845 38.460 0.051 0.000 0.982 432 Y HN 0.187 nan 8.280 nan 0.000 0.515 433 K N 0.759 121.267 120.400 0.181 0.000 2.057 433 K HA -0.134 4.192 4.320 0.010 0.000 0.207 433 K C 2.102 178.789 176.600 0.144 0.000 1.049 433 K CA 1.426 57.772 56.287 0.097 0.000 0.931 433 K CB -0.215 32.302 32.500 0.029 0.000 0.714 433 K HN 0.154 nan 8.250 nan 0.000 0.440 434 R N 0.065 120.641 120.500 0.126 0.000 2.081 434 R HA -0.061 4.285 4.340 0.010 0.000 0.235 434 R C 1.901 178.268 176.300 0.110 0.000 1.131 434 R CA 1.624 57.789 56.100 0.107 0.000 0.960 434 R CB -0.455 29.898 30.300 0.089 0.000 0.856 434 R HN 0.253 nan 8.270 nan 0.000 0.436 435 N N 0.366 119.143 118.700 0.129 0.000 2.244 435 N HA -0.151 4.595 4.740 0.010 0.000 0.183 435 N C 1.363 176.885 175.510 0.019 0.000 1.016 435 N CA 0.915 54.016 53.050 0.085 0.000 0.866 435 N CB -0.333 38.242 38.487 0.148 0.000 0.980 435 N HN 0.136 nan 8.380 nan 0.000 0.430 436 F N 1.960 121.844 119.950 -0.110 0.000 2.102 436 F HA -0.178 4.352 4.527 0.006 0.000 0.298 436 F C 1.617 177.358 175.800 -0.098 0.000 1.105 436 F CA 1.456 59.364 58.000 -0.153 0.000 1.239 436 F CB -0.106 38.816 39.000 -0.132 0.000 0.991 436 F HN -0.067 nan 8.300 nan 0.000 0.474 437 D N -0.344 120.179 120.400 0.205 0.000 2.123 437 D HA -0.164 4.482 4.640 0.010 0.000 0.196 437 D C 2.289 178.566 176.300 -0.038 0.000 0.992 437 D CA 2.000 56.054 54.000 0.091 0.000 0.833 437 D CB -0.865 40.009 40.800 0.123 0.000 0.954 437 D HN 0.306 nan 8.370 nan 0.000 0.455 438 T N -0.040 114.497 114.554 -0.028 0.000 2.746 438 T HA -0.067 4.288 4.350 0.010 0.000 0.267 438 T C 1.990 176.633 174.700 -0.094 0.000 1.039 438 T CA 1.448 63.524 62.100 -0.040 0.000 1.142 438 T CB -0.556 68.307 68.868 -0.008 0.000 0.866 438 T HN 0.281 nan 8.240 nan 0.000 0.444 439 G N 1.160 109.858 108.800 -0.169 0.000 2.408 439 G HA2 -0.100 3.866 3.960 0.010 0.000 0.217 439 G HA3 -0.100 3.866 3.960 0.010 0.000 0.217 439 G C 1.501 176.241 174.900 -0.267 0.000 1.150 439 G CA 0.443 45.405 45.100 -0.230 0.000 0.776 439 G HN 0.397 nan 8.290 nan 0.000 0.542 440 L N 0.408 121.404 121.223 -0.377 0.000 2.083 440 L HA -0.012 4.333 4.340 0.010 0.000 0.209 440 L C 2.765 179.573 176.870 -0.103 0.000 1.083 440 L CA 2.251 56.905 54.840 -0.310 0.000 0.752 440 L CB -0.531 41.297 42.059 -0.384 0.000 0.899 440 L HN 0.386 nan 8.230 nan 0.000 0.433 441 Q N -0.552 119.193 119.800 -0.090 0.000 2.050 441 Q HA -0.290 4.056 4.340 0.010 0.000 0.202 441 Q C 2.199 178.168 176.000 -0.053 0.000 0.980 441 Q CA 2.116 57.889 55.803 -0.050 0.000 0.840 441 Q CB -0.188 28.528 28.738 -0.037 0.000 0.898 441 Q HN 0.716 nan 8.270 nan 0.000 0.424 442 E N -0.770 119.393 120.200 -0.061 0.000 2.077 442 E HA -0.244 4.111 4.350 0.010 0.000 0.193 442 E C 1.858 178.400 176.600 -0.096 0.000 0.989 442 E CA 1.228 57.586 56.400 -0.069 0.000 0.800 442 E CB -0.310 29.350 29.700 -0.065 0.000 0.746 442 E HN 0.490 nan 8.360 nan 0.000 0.452 443 Y N 1.374 121.543 120.300 -0.218 0.000 2.145 443 Y HA -0.180 4.374 4.550 0.007 0.000 0.286 443 Y C 1.964 177.764 175.900 -0.166 0.000 1.145 443 Y CA 1.996 59.961 58.100 -0.226 0.000 1.148 443 Y CB -0.002 38.311 38.460 -0.246 0.000 0.981 443 Y HN -0.093 nan 8.280 nan 0.000 0.507 444 K N -0.561 119.765 120.400 -0.122 0.000 2.097 444 K HA -0.121 4.204 4.320 0.010 0.000 0.205 444 K C 2.265 178.751 176.600 -0.191 0.000 1.050 444 K CA 1.491 57.672 56.287 -0.176 0.000 0.938 444 K CB -0.188 32.280 32.500 -0.053 0.000 0.718 444 K HN 0.204 nan 8.250 nan 0.000 0.442 445 S N 1.322 116.936 115.700 -0.144 0.000 2.368 445 S HA -0.045 4.431 4.470 0.010 0.000 0.224 445 S C 1.904 176.413 174.600 -0.153 0.000 1.029 445 S CA 0.954 59.082 58.200 -0.119 0.000 0.988 445 S CB -0.140 63.012 63.200 -0.079 0.000 0.838 445 S HN 0.177 nan 8.310 nan 0.000 0.462 446 L N 1.006 122.108 121.223 -0.202 0.000 2.109 446 L HA -0.084 4.262 4.340 0.010 0.000 0.207 446 L C 2.721 179.425 176.870 -0.278 0.000 1.086 446 L CA 1.016 55.724 54.840 -0.219 0.000 0.760 446 L CB -0.450 41.465 42.059 -0.239 0.000 0.910 446 L HN 0.254 nan 8.230 nan 0.000 0.437 447 Q N 0.018 119.581 119.800 -0.395 0.000 2.170 447 Q HA -0.153 4.193 4.340 0.010 0.000 0.203 447 Q C 2.279 178.144 176.000 -0.226 0.000 0.976 447 Q CA 1.879 57.451 55.803 -0.386 0.000 0.858 447 Q CB -0.095 28.307 28.738 -0.560 0.000 0.907 447 Q HN 0.328 nan 8.270 nan 0.000 0.433 448 S N 0.093 115.684 115.700 -0.183 0.000 2.383 448 S HA -0.149 4.327 4.470 0.010 0.000 0.227 448 S C 1.685 176.235 174.600 -0.084 0.000 1.026 448 S CA 1.126 59.260 58.200 -0.110 0.000 0.981 448 S CB -0.254 62.893 63.200 -0.087 0.000 0.818 448 S HN 0.512 nan 8.310 nan 0.000 0.472 449 E N 1.079 121.221 120.200 -0.097 0.000 2.051 449 E HA -0.110 4.246 4.350 0.010 0.000 0.192 449 E C 1.915 178.485 176.600 -0.049 0.000 0.991 449 E CA 0.875 57.236 56.400 -0.066 0.000 0.799 449 E CB -0.128 29.525 29.700 -0.078 0.000 0.748 449 E HN 0.427 nan 8.360 nan 0.000 0.449 450 L N 0.954 122.105 121.223 -0.119 0.000 2.093 450 L HA -0.175 4.171 4.340 0.010 0.000 0.208 450 L C 2.051 178.951 176.870 0.050 0.000 1.085 450 L CA 0.899 55.679 54.840 -0.099 0.000 0.755 450 L CB -0.326 41.559 42.059 -0.290 0.000 0.904 450 L HN 0.092 nan 8.230 nan 0.000 0.435 451 D N 0.020 120.410 120.400 -0.017 0.000 2.219 451 D HA -0.179 4.467 4.640 0.010 0.000 0.205 451 D C 2.051 178.358 176.300 0.012 0.000 0.970 451 D CA 1.180 55.179 54.000 -0.001 0.000 0.851 451 D CB -0.008 40.772 40.800 -0.033 0.000 0.943 451 D HN 0.558 nan 8.370 nan 0.000 0.488 452 E N 1.015 121.222 120.200 0.011 0.000 2.058 452 E HA -0.182 4.174 4.350 0.010 0.000 0.194 452 E C 1.962 178.569 176.600 0.013 0.000 0.997 452 E CA 0.860 57.264 56.400 0.008 0.000 0.801 452 E CB -0.302 29.402 29.700 0.005 0.000 0.746 452 E HN 0.133 nan 8.360 nan 0.000 0.450 453 I N 2.368 122.962 120.570 0.040 0.000 2.163 453 I HA -0.223 3.953 4.170 0.010 0.000 0.243 453 I C 2.041 178.136 176.117 -0.037 0.000 1.085 453 I CA 1.219 62.519 61.300 -0.000 0.000 1.347 453 I CB -1.494 36.516 38.000 0.017 0.000 1.044 453 I HN 0.198 nan 8.210 nan 0.000 0.408 454 N N 1.290 119.990 118.700 0.001 0.000 2.188 454 N HA -0.150 4.595 4.740 0.010 0.000 0.184 454 N C 1.783 177.284 175.510 -0.016 0.000 1.018 454 N CA 1.048 54.088 53.050 -0.017 0.000 0.858 454 N CB -0.174 38.324 38.487 0.019 0.000 0.989 454 N HN 0.442 nan 8.380 nan 0.000 0.426 455 K N 0.975 121.372 120.400 -0.006 0.000 2.097 455 K HA -0.068 4.258 4.320 0.010 0.000 0.205 455 K C 1.787 178.383 176.600 -0.007 0.000 1.050 455 K CA 0.977 57.262 56.287 -0.004 0.000 0.938 455 K CB 0.001 32.500 32.500 -0.003 0.000 0.718 455 K HN 0.320 nan 8.250 nan 0.000 0.442 456 E N 0.876 121.065 120.200 -0.017 0.000 2.072 456 E HA -0.142 4.214 4.350 0.010 0.000 0.191 456 E C 2.020 178.606 176.600 -0.022 0.000 0.985 456 E CA 0.814 57.203 56.400 -0.018 0.000 0.801 456 E CB -0.060 29.622 29.700 -0.029 0.000 0.750 456 E HN 0.195 nan 8.360 nan 0.000 0.452 457 L N 0.665 121.848 121.223 -0.068 0.000 2.083 457 L HA -0.189 4.157 4.340 0.010 0.000 0.209 457 L C 2.657 179.567 176.870 0.068 0.000 1.083 457 L CA 0.927 55.710 54.840 -0.095 0.000 0.752 457 L CB -0.342 41.567 42.059 -0.250 0.000 0.899 457 L HN 0.133 nan 8.230 nan 0.000 0.433 458 S N -0.155 115.568 115.700 0.038 0.000 2.368 458 S HA -0.148 4.328 4.470 0.010 0.000 0.224 458 S C 2.143 176.771 174.600 0.047 0.000 1.029 458 S CA 1.028 59.259 58.200 0.052 0.000 0.988 458 S CB -0.055 63.160 63.200 0.025 0.000 0.838 458 S HN 0.326 nan 8.310 nan 0.000 0.462 459 R N 0.184 120.704 120.500 0.033 0.000 2.115 459 R HA 0.073 4.419 4.340 0.010 0.000 0.230 459 R C 2.264 178.584 176.300 0.034 0.000 1.111 459 R CA 1.287 57.400 56.100 0.022 0.000 0.976 459 R CB -0.412 29.898 30.300 0.016 0.000 0.870 459 R HN 0.421 nan 8.270 nan 0.000 0.445 460 L N 0.351 121.620 121.223 0.077 0.000 2.156 460 L HA -0.137 4.209 4.340 0.010 0.000 0.208 460 L C 1.857 178.763 176.870 0.060 0.000 1.095 460 L CA 0.892 55.795 54.840 0.104 0.000 0.770 460 L CB -0.296 41.894 42.059 0.218 0.000 0.914 460 L HN 0.116 nan 8.230 nan 0.000 0.439 461 D N 0.464 120.920 120.400 0.094 0.000 2.117 461 D HA -0.164 4.482 4.640 0.010 0.000 0.197 461 D C 2.129 178.401 176.300 -0.045 0.000 0.987 461 D CA 1.164 55.158 54.000 -0.009 0.000 0.829 461 D CB 0.122 40.953 40.800 0.053 0.000 0.961 461 D HN 0.293 nan 8.370 nan 0.000 0.460 462 K N 0.608 120.991 120.400 -0.027 0.000 2.097 462 K HA -0.092 4.234 4.320 0.010 0.000 0.205 462 K C 2.036 178.570 176.600 -0.111 0.000 1.050 462 K CA 0.702 56.955 56.287 -0.057 0.000 0.938 462 K CB 0.020 32.492 32.500 -0.047 0.000 0.718 462 K HN 0.225 nan 8.250 nan 0.000 0.442 463 E N 0.894 121.028 120.200 -0.110 0.000 2.150 463 E HA -0.137 4.219 4.350 0.010 0.000 0.193 463 E C 1.979 178.496 176.600 -0.139 0.000 0.985 463 E CA 0.765 57.050 56.400 -0.191 0.000 0.814 463 E CB -0.039 29.662 29.700 0.002 0.000 0.752 463 E HN 0.249 nan 8.360 nan 0.000 0.466 464 L N 1.050 122.198 121.223 -0.125 0.000 2.201 464 L HA -0.164 4.182 4.340 0.010 0.000 0.212 464 L C 1.837 178.727 176.870 0.034 0.000 1.105 464 L CA 0.680 55.409 54.840 -0.184 0.000 0.775 464 L CB -0.166 41.682 42.059 -0.351 0.000 0.913 464 L HN 0.041 nan 8.230 nan 0.000 0.440 465 D N -0.141 120.244 120.400 -0.025 0.000 2.123 465 D HA -0.147 4.499 4.640 0.010 0.000 0.200 465 D C 1.710 178.004 176.300 -0.009 0.000 0.976 465 D CA 1.020 55.021 54.000 0.002 0.000 0.831 465 D CB -0.051 40.731 40.800 -0.031 0.000 0.974 465 D HN 0.267 nan 8.370 nan 0.000 0.469 466 D N -0.121 120.213 120.400 -0.110 0.000 2.084 466 D HA -0.106 4.540 4.640 0.010 0.000 0.196 466 D C 0.493 176.742 176.300 -0.085 0.000 0.985 466 D CA 0.810 54.695 54.000 -0.192 0.000 0.826 466 D CB -0.345 40.176 40.800 -0.465 0.000 0.978 466 D HN 0.209 nan 8.370 nan 0.000 0.456 467 Y N 1.037 121.398 120.300 0.101 0.000 2.326 467 Y HA 0.214 4.771 4.550 0.010 0.000 0.333 467 Y C 1.089 177.087 175.900 0.164 0.000 1.240 467 Y CA -0.335 57.846 58.100 0.135 0.000 1.365 467 Y CB 0.342 38.900 38.460 0.164 0.000 1.289 467 Y HN -0.303 nan 8.280 nan 0.000 0.548 468 R N 1.458 122.116 120.500 0.263 0.000 2.491 468 R HA 0.022 4.368 4.340 0.010 0.000 0.283 468 R C 0.777 177.046 176.300 -0.052 0.000 1.072 468 R CA -0.316 55.831 56.100 0.078 0.000 1.048 468 R CB 0.464 30.785 30.300 0.036 0.000 0.983 468 R HN 0.672 nan 8.270 nan 0.000 0.450 469 E N 1.881 121.889 120.200 -0.320 0.000 2.171 469 E HA -0.235 4.121 4.350 0.010 0.000 0.197 469 E C 1.435 177.783 176.600 -0.421 0.000 0.997 469 E CA 1.556 57.485 56.400 -0.785 0.000 0.810 469 E CB 0.070 29.404 29.700 -0.610 0.000 0.738 469 E HN 0.613 nan 8.360 nan 0.000 0.467 470 E N 0.787 120.872 120.200 -0.193 0.000 2.489 470 E HA -0.022 4.334 4.350 0.010 0.000 0.193 470 E C 0.233 176.804 176.600 -0.049 0.000 1.057 470 E CA 0.193 56.530 56.400 -0.104 0.000 0.866 470 E CB -0.072 29.584 29.700 -0.072 0.000 0.916 470 E HN 0.138 nan 8.360 nan 0.000 0.500 471 S N 0.439 116.124 115.700 -0.024 0.000 2.603 471 S HA 0.144 4.620 4.470 0.010 0.000 0.268 471 S C 0.797 175.396 174.600 -0.002 0.000 1.317 471 S CA -0.513 57.683 58.200 -0.007 0.000 1.012 471 S CB 1.608 64.807 63.200 -0.002 0.000 0.926 471 S HN 0.122 nan 8.310 nan 0.000 0.539 472 E N 0.723 120.899 120.200 -0.040 0.000 2.208 472 E HA -0.116 4.240 4.350 0.010 0.000 0.193 472 E C 1.595 178.140 176.600 -0.092 0.000 0.988 472 E CA 1.070 57.444 56.400 -0.044 0.000 0.828 472 E CB -0.086 29.584 29.700 -0.050 0.000 0.763 472 E HN 0.731 nan 8.360 nan 0.000 0.478 473 E N 0.136 120.209 120.200 -0.213 0.000 2.077 473 E HA -0.200 4.156 4.350 0.010 0.000 0.193 473 E C 1.599 178.022 176.600 -0.295 0.000 0.989 473 E CA 0.937 57.048 56.400 -0.481 0.000 0.800 473 E CB -0.307 28.666 29.700 -1.212 0.000 0.746 473 E HN 0.357 nan 8.360 nan 0.000 0.452 474 Y N 0.009 120.192 120.300 -0.195 0.000 2.181 474 Y HA -0.245 4.311 4.550 0.010 0.000 0.288 474 Y C 2.291 178.183 175.900 -0.012 0.000 1.146 474 Y CA 1.719 59.819 58.100 -0.001 0.000 1.164 474 Y CB -0.058 38.424 38.460 0.037 0.000 0.982 474 Y HN 0.070 nan 8.280 nan 0.000 0.515 475 M N 0.361 120.073 119.600 0.187 0.000 2.159 475 M HA -0.099 4.387 4.480 0.010 0.000 0.263 475 M C 2.147 178.460 176.300 0.022 0.000 1.063 475 M CA 1.992 57.362 55.300 0.117 0.000 1.110 475 M CB -0.638 32.009 32.600 0.078 0.000 1.374 475 M HN 0.273 nan 8.290 nan 0.000 0.411 476 A N -0.332 122.479 122.820 -0.016 0.000 1.898 476 A HA 0.087 4.413 4.320 0.010 0.000 0.216 476 A C 2.357 179.929 177.584 -0.021 0.000 1.181 476 A CA 1.889 53.911 52.037 -0.026 0.000 0.620 476 A CB -1.369 17.601 19.000 -0.049 0.000 0.819 476 A HN 0.623 nan 8.150 nan 0.000 0.442 477 A N -0.114 122.680 122.820 -0.042 0.000 1.873 477 A HA 0.199 4.524 4.320 0.010 0.000 0.215 477 A C 2.514 180.067 177.584 -0.051 0.000 1.186 477 A CA 1.998 54.017 52.037 -0.031 0.000 0.616 477 A CB -1.048 17.932 19.000 -0.034 0.000 0.823 477 A HN 1.040 nan 8.150 nan 0.000 0.442 478 A N 0.098 122.834 122.820 -0.140 0.000 1.908 478 A HA -0.206 4.120 4.320 0.010 0.000 0.218 478 A C 1.774 179.375 177.584 0.029 0.000 1.181 478 A CA 1.980 53.961 52.037 -0.093 0.000 0.627 478 A CB -0.624 18.322 19.000 -0.091 0.000 0.818 478 A HN 0.462 nan 8.150 nan 0.000 0.445 479 D N -0.742 119.671 120.400 0.022 0.000 2.117 479 D HA -0.138 4.508 4.640 0.010 0.000 0.197 479 D C 1.935 178.257 176.300 0.037 0.000 0.987 479 D CA 1.700 55.718 54.000 0.031 0.000 0.829 479 D CB -0.286 40.525 40.800 0.018 0.000 0.961 479 D HN 0.593 nan 8.370 nan 0.000 0.460 480 E N -0.335 119.887 120.200 0.037 0.000 2.106 480 E HA -0.176 4.179 4.350 0.010 0.000 0.192 480 E C 2.032 178.657 176.600 0.041 0.000 0.984 480 E CA 0.723 57.140 56.400 0.028 0.000 0.806 480 E CB -0.452 29.263 29.700 0.024 0.000 0.750 480 E HN 0.360 nan 8.360 nan 0.000 0.458 481 Y N 0.975 121.244 120.300 -0.051 0.000 2.128 481 Y HA -0.257 4.298 4.550 0.009 0.000 0.284 481 Y C 1.840 177.710 175.900 -0.050 0.000 1.154 481 Y CA 2.183 60.250 58.100 -0.055 0.000 1.149 481 Y CB -0.165 38.254 38.460 -0.069 0.000 0.976 481 Y HN 0.136 nan 8.280 nan 0.000 0.505 482 N N 0.100 118.890 118.700 0.150 0.000 2.188 482 N HA -0.124 4.622 4.740 0.010 0.000 0.184 482 N C 1.860 177.359 175.510 -0.019 0.000 1.018 482 N CA 1.282 54.373 53.050 0.069 0.000 0.858 482 N CB -0.341 38.192 38.487 0.076 0.000 0.989 482 N HN 0.420 nan 8.380 nan 0.000 0.426 483 R N 0.524 121.011 120.500 -0.022 0.000 2.081 483 R HA 0.022 4.368 4.340 0.010 0.000 0.235 483 R C 2.190 178.438 176.300 -0.086 0.000 1.131 483 R CA 0.853 56.928 56.100 -0.041 0.000 0.960 483 R CB -0.292 29.991 30.300 -0.028 0.000 0.856 483 R HN 0.214 nan 8.270 nan 0.000 0.436 484 L N 0.576 121.720 121.223 -0.130 0.000 2.109 484 L HA -0.123 4.223 4.340 0.010 0.000 0.207 484 L C 2.296 179.015 176.870 -0.253 0.000 1.086 484 L CA 1.028 55.755 54.840 -0.190 0.000 0.760 484 L CB -0.376 41.550 42.059 -0.221 0.000 0.910 484 L HN 0.087 nan 8.230 nan 0.000 0.437 485 K N -0.039 120.197 120.400 -0.273 0.000 2.097 485 K HA -0.164 4.162 4.320 0.010 0.000 0.206 485 K C 2.129 178.624 176.600 -0.176 0.000 1.049 485 K CA 1.006 57.144 56.287 -0.248 0.000 0.933 485 K CB -0.155 32.239 32.500 -0.176 0.000 0.717 485 K HN 0.343 nan 8.250 nan 0.000 0.442 486 Q N 0.545 120.272 119.800 -0.122 0.000 2.084 486 Q HA -0.088 4.258 4.340 0.010 0.000 0.202 486 Q C 2.331 178.271 176.000 -0.100 0.000 0.978 486 Q CA 0.968 56.720 55.803 -0.084 0.000 0.844 486 Q CB -0.432 28.275 28.738 -0.051 0.000 0.898 486 Q HN 0.094 nan 8.270 nan 0.000 0.426 487 V N 1.247 121.088 119.914 -0.122 0.000 2.343 487 V HA -0.238 3.888 4.120 0.010 0.000 0.247 487 V C 2.429 178.397 176.094 -0.209 0.000 1.051 487 V CA 1.831 64.066 62.300 -0.109 0.000 1.036 487 V CB -0.467 31.302 31.823 -0.089 0.000 0.654 487 V HN 0.335 nan 8.190 nan 0.000 0.451 488 K N 0.207 120.358 120.400 -0.416 0.000 2.147 488 K HA -0.127 4.199 4.320 0.010 0.000 0.205 488 K C 1.855 178.199 176.600 -0.426 0.000 1.049 488 K CA 1.455 57.225 56.287 -0.862 0.000 0.936 488 K CB -0.376 31.658 32.500 -0.776 0.000 0.722 488 K HN 0.529 nan 8.250 nan 0.000 0.446 489 G N 0.525 109.204 108.800 -0.201 0.000 2.985 489 G HA2 -0.044 3.922 3.960 0.010 0.000 0.209 489 G HA3 -0.044 3.922 3.960 0.010 0.000 0.209 489 G C 0.231 175.126 174.900 -0.009 0.000 1.165 489 G CA 0.165 45.221 45.100 -0.073 0.000 0.776 489 G HN 0.377 nan 8.290 nan 0.000 0.541 490 S N -0.373 115.328 115.700 0.001 0.000 2.584 490 S HA 0.507 4.983 4.470 0.010 0.000 0.270 490 S C 1.758 176.400 174.600 0.071 0.000 1.346 490 S CA 0.246 58.467 58.200 0.035 0.000 1.018 490 S CB 1.644 64.866 63.200 0.038 0.000 0.899 490 S HN 0.416 nan 8.310 nan 0.000 0.542 491 A N 1.080 123.930 122.820 0.050 0.000 1.933 491 A HA -0.107 4.219 4.320 0.010 0.000 0.218 491 A C 1.809 179.429 177.584 0.060 0.000 1.175 491 A CA 2.030 54.096 52.037 0.048 0.000 0.628 491 A CB -1.411 17.607 19.000 0.029 0.000 0.814 491 A HN 1.013 nan 8.150 nan 0.000 0.444 492 D N -2.007 118.431 120.400 0.064 0.000 2.084 492 D HA -0.218 4.427 4.640 0.010 0.000 0.194 492 D C 1.789 178.138 176.300 0.082 0.000 0.990 492 D CA 1.657 55.693 54.000 0.060 0.000 0.826 492 D CB -0.299 40.534 40.800 0.055 0.000 0.971 492 D HN 0.511 nan 8.370 nan 0.000 0.453 493 Y N 0.891 121.189 120.300 -0.005 0.000 2.145 493 Y HA -0.144 4.411 4.550 0.008 0.000 0.286 493 Y C 2.087 177.987 175.900 0.001 0.000 1.145 493 Y CA 1.691 59.787 58.100 -0.007 0.000 1.148 493 Y CB 0.066 38.516 38.460 -0.018 0.000 0.981 493 Y HN -0.106 nan 8.280 nan 0.000 0.507 494 K N -0.342 120.193 120.400 0.225 0.000 2.097 494 K HA -0.140 4.186 4.320 0.010 0.000 0.205 494 K C 2.319 178.949 176.600 0.050 0.000 1.050 494 K CA 1.483 57.858 56.287 0.145 0.000 0.938 494 K CB -0.225 32.351 32.500 0.127 0.000 0.718 494 K HN 0.443 nan 8.250 nan 0.000 0.442 495 S N 1.192 116.915 115.700 0.038 0.000 2.387 495 S HA -0.092 4.384 4.470 0.010 0.000 0.226 495 S C 1.794 176.407 174.600 0.022 0.000 1.026 495 S CA 0.807 59.023 58.200 0.026 0.000 0.972 495 S CB -0.087 63.123 63.200 0.017 0.000 0.814 495 S HN 0.188 nan 8.310 nan 0.000 0.477 496 K N 1.406 121.790 120.400 -0.026 0.000 2.097 496 K HA -0.044 4.282 4.320 0.010 0.000 0.206 496 K C 2.332 178.879 176.600 -0.089 0.000 1.049 496 K CA 1.304 57.563 56.287 -0.046 0.000 0.933 496 K CB -0.196 32.214 32.500 -0.150 0.000 0.717 496 K HN 0.458 nan 8.250 nan 0.000 0.442 497 K N 1.426 121.730 120.400 -0.161 0.000 2.057 497 K HA -0.182 4.144 4.320 0.010 0.000 0.207 497 K C 1.994 178.588 176.600 -0.009 0.000 1.049 497 K CA 1.388 57.598 56.287 -0.127 0.000 0.931 497 K CB -0.084 32.358 32.500 -0.096 0.000 0.714 497 K HN 0.090 nan 8.250 nan 0.000 0.440 498 N N 0.406 119.126 118.700 0.032 0.000 2.166 498 N HA -0.243 4.503 4.740 0.010 0.000 0.186 498 N C 1.896 177.485 175.510 0.132 0.000 1.019 498 N CA 1.339 54.434 53.050 0.074 0.000 0.856 498 N CB -0.205 38.323 38.487 0.068 0.000 0.993 498 N HN 0.459 nan 8.380 nan 0.000 0.426 499 H N -0.291 118.785 119.070 0.010 0.000 2.387 499 H HA -0.079 4.483 4.556 0.011 0.000 0.299 499 H C 2.046 177.402 175.328 0.047 0.000 1.090 499 H CA 1.453 57.517 56.048 0.026 0.000 1.332 499 H CB 0.204 29.966 29.762 -0.001 0.000 1.386 499 H HN 0.338 nan 8.280 nan 0.000 0.516 500 C N 0.970 120.262 119.300 -0.013 0.000 2.446 500 C HA -0.065 4.401 4.460 0.010 0.000 0.277 500 C C 2.653 177.723 174.990 0.132 0.000 1.275 500 C CA 0.838 59.857 59.018 0.002 0.000 1.727 500 C CB -0.592 27.106 27.740 -0.070 0.000 2.010 500 C HN 0.583 nan 8.230 nan 0.000 0.486 501 K N 0.123 120.586 120.400 0.105 0.000 2.097 501 K HA -0.161 4.165 4.320 0.010 0.000 0.206 501 K C 2.277 178.942 176.600 0.109 0.000 1.049 501 K CA 1.106 57.456 56.287 0.105 0.000 0.933 501 K CB -0.182 32.373 32.500 0.092 0.000 0.717 501 K HN 0.510 nan 8.250 nan 0.000 0.442 502 Q N 0.791 120.682 119.800 0.151 0.000 2.046 502 Q HA -0.087 4.259 4.340 0.010 0.000 0.200 502 Q C 2.301 178.361 176.000 0.100 0.000 0.975 502 Q CA 1.227 57.175 55.803 0.243 0.000 0.836 502 Q CB -0.296 28.636 28.738 0.324 0.000 0.896 502 Q HN 0.353 nan 8.270 nan 0.000 0.428 503 L N 0.772 121.987 121.223 -0.015 0.000 2.017 503 L HA -0.196 4.150 4.340 0.010 0.000 0.208 503 L C 2.661 179.323 176.870 -0.347 0.000 1.073 503 L CA 1.344 56.063 54.840 -0.203 0.000 0.745 503 L CB -0.473 41.481 42.059 -0.174 0.000 0.894 503 L HN 0.221 nan 8.230 nan 0.000 0.432 504 K N -0.130 120.078 120.400 -0.321 0.000 2.063 504 K HA -0.195 4.131 4.320 0.010 0.000 0.208 504 K C 2.192 178.626 176.600 -0.276 0.000 1.048 504 K CA 1.887 57.892 56.287 -0.471 0.000 0.928 504 K CB 0.007 32.323 32.500 -0.306 0.000 0.713 504 K HN 0.169 nan 8.250 nan 0.000 0.442 505 S N 0.845 116.472 115.700 -0.123 0.000 2.356 505 S HA -0.150 4.326 4.470 0.010 0.000 0.223 505 S C 1.821 176.273 174.600 -0.247 0.000 1.032 505 S CA 1.515 59.716 58.200 0.002 0.000 1.005 505 S CB -0.202 63.184 63.200 0.310 0.000 0.867 505 S HN 0.382 nan 8.310 nan 0.000 0.449 506 K N 1.089 121.061 120.400 -0.714 0.000 2.057 506 K HA -0.021 4.305 4.320 0.010 0.000 0.207 506 K C 2.003 178.196 176.600 -0.679 0.000 1.049 506 K CA 1.042 56.502 56.287 -1.377 0.000 0.931 506 K CB -0.250 31.268 32.500 -1.636 0.000 0.714 506 K HN 0.273 nan 8.250 nan 0.000 0.440 507 L N 0.396 121.310 121.223 -0.516 0.000 2.046 507 L HA -0.158 4.188 4.340 0.010 0.000 0.208 507 L C 2.682 179.502 176.870 -0.083 0.000 1.077 507 L CA 1.254 55.881 54.840 -0.355 0.000 0.747 507 L CB -0.546 41.168 42.059 -0.575 0.000 0.896 507 L HN 0.288 nan 8.230 nan 0.000 0.432 508 S N -1.122 114.506 115.700 -0.120 0.000 2.382 508 S HA -0.268 4.208 4.470 0.010 0.000 0.228 508 S C 2.136 176.735 174.600 -0.003 0.000 1.027 508 S CA 1.251 59.437 58.200 -0.024 0.000 0.991 508 S CB -0.385 62.805 63.200 -0.016 0.000 0.823 508 S HN 0.522 nan 8.310 nan 0.000 0.469 509 H N 0.672 119.684 119.070 -0.096 0.000 2.326 509 H HA -0.003 4.558 4.556 0.009 0.000 0.301 509 H C 2.116 177.414 175.328 -0.050 0.000 1.081 509 H CA 1.857 57.885 56.048 -0.033 0.000 1.334 509 H CB -0.329 29.435 29.762 0.003 0.000 1.385 509 H HN 0.463 nan 8.280 nan 0.000 0.504 510 I N 0.884 121.319 120.570 -0.224 0.000 2.226 510 I HA -0.259 3.917 4.170 0.010 0.000 0.245 510 I C 2.835 178.870 176.117 -0.137 0.000 1.100 510 I CA 1.309 62.460 61.300 -0.248 0.000 1.374 510 I CB -0.286 37.518 38.000 -0.326 0.000 1.057 510 I HN 0.206 nan 8.210 nan 0.000 0.413 511 K N 1.575 121.912 120.400 -0.105 0.000 2.103 511 K HA -0.257 4.069 4.320 0.010 0.000 0.207 511 K C 2.234 178.748 176.600 -0.143 0.000 1.048 511 K CA 1.612 57.776 56.287 -0.204 0.000 0.930 511 K CB -0.045 32.364 32.500 -0.150 0.000 0.716 511 K HN 0.137 nan 8.250 nan 0.000 0.444 512 K N -0.095 120.229 120.400 -0.126 0.000 2.057 512 K HA -0.118 4.208 4.320 0.010 0.000 0.206 512 K C 2.143 178.686 176.600 -0.095 0.000 1.050 512 K CA 1.319 57.547 56.287 -0.099 0.000 0.935 512 K CB 0.028 32.476 32.500 -0.086 0.000 0.715 512 K HN 0.106 nan 8.250 nan 0.000 0.439 513 M N 0.668 120.179 119.600 -0.148 0.000 2.108 513 M HA -0.148 4.338 4.480 0.010 0.000 0.261 513 M C 2.273 178.578 176.300 0.009 0.000 1.066 513 M CA 1.216 56.492 55.300 -0.039 0.000 1.107 513 M CB -0.811 31.835 32.600 0.077 0.000 1.356 513 M HN 0.020 nan 8.290 nan 0.000 0.406 514 V N 0.178 120.087 119.914 -0.008 0.000 2.295 514 V HA -0.178 3.948 4.120 0.010 0.000 0.246 514 V C 2.659 178.754 176.094 0.001 0.000 1.049 514 V CA 2.092 64.383 62.300 -0.016 0.000 1.024 514 V CB -1.696 30.080 31.823 -0.078 0.000 0.648 514 V HN 0.563 nan 8.190 nan 0.000 0.447 515 G N -0.346 108.429 108.800 -0.042 0.000 2.442 515 G HA2 -0.265 3.701 3.960 0.010 0.000 0.219 515 G HA3 -0.265 3.701 3.960 0.010 0.000 0.219 515 G C 1.230 176.125 174.900 -0.008 0.000 1.141 515 G CA 1.094 46.173 45.100 -0.035 0.000 0.763 515 G HN 0.506 nan 8.290 nan 0.000 0.554 516 D N -0.708 119.698 120.400 0.009 0.000 2.117 516 D HA -0.106 4.540 4.640 0.010 0.000 0.197 516 D C 1.925 178.251 176.300 0.044 0.000 0.987 516 D CA 0.711 54.725 54.000 0.022 0.000 0.829 516 D CB -0.322 40.499 40.800 0.035 0.000 0.961 516 D HN 0.391 nan 8.370 nan 0.000 0.460 517 Y N 1.761 122.027 120.300 -0.057 0.000 2.200 517 Y HA -0.155 4.400 4.550 0.009 0.000 0.290 517 Y C 1.632 177.497 175.900 -0.058 0.000 1.137 517 Y CA 1.423 59.485 58.100 -0.062 0.000 1.163 517 Y CB -0.028 38.377 38.460 -0.092 0.000 0.988 517 Y HN -0.173 nan 8.280 nan 0.000 0.518 518 D N -0.199 120.191 120.400 -0.018 0.000 2.178 518 D HA -0.156 4.490 4.640 0.010 0.000 0.202 518 D C 2.205 178.429 176.300 -0.127 0.000 0.974 518 D CA 1.083 55.025 54.000 -0.097 0.000 0.841 518 D CB -0.328 40.453 40.800 -0.031 0.000 0.953 518 D HN 0.329 nan 8.370 nan 0.000 0.478 519 R N 0.712 121.158 120.500 -0.090 0.000 2.120 519 R HA -0.111 4.235 4.340 0.010 0.000 0.234 519 R C 2.103 178.342 176.300 -0.101 0.000 1.123 519 R CA 1.147 57.201 56.100 -0.078 0.000 0.975 519 R CB 0.085 30.356 30.300 -0.048 0.000 0.866 519 R HN 0.317 nan 8.270 nan 0.000 0.446 520 Q N -0.700 119.015 119.800 -0.143 0.000 2.424 520 Q HA -0.058 4.288 4.340 0.010 0.000 0.204 520 Q C 1.199 177.084 176.000 -0.191 0.000 0.933 520 Q CA 0.754 56.469 55.803 -0.148 0.000 0.929 520 Q CB 0.185 28.841 28.738 -0.136 0.000 1.037 520 Q HN 0.197 nan 8.270 nan 0.000 0.511 521 K N 0.597 120.844 120.400 -0.255 0.000 2.296 521 K HA 0.031 4.357 4.320 0.010 0.000 0.200 521 K C 0.105 176.623 176.600 -0.137 0.000 1.048 521 K CA 0.839 56.986 56.287 -0.233 0.000 0.966 521 K CB 0.208 32.533 32.500 -0.292 0.000 0.754 521 K HN 0.218 nan 8.250 nan 0.000 0.466 522 T N 0.000 114.485 114.554 -0.116 0.000 3.816 522 T HA 0.000 4.356 4.350 0.010 0.000 0.228 522 T CA 0.000 62.053 62.100 -0.078 0.000 1.349 522 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 522 T HN 0.000 nan 8.240 nan 0.000 0.658