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 2o49_1_A DATA FIRST_RESID 370 DATA SEQUENCE EVSSEIYQWV RDELKRAGIS QAVFARVAFN RTQGLLSEIL RKEEDPKTAS DATA SEQUENCE QSLLVNLRAM QNFLQLPEAE RDRIYQDERE RSLR 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 370 E HA 0.000 nan 4.350 nan 0.000 0.291 370 E C 0.000 176.605 176.600 0.008 0.000 1.382 370 E CA 0.000 56.405 56.400 0.009 0.000 0.976 370 E CB 0.000 29.706 29.700 0.009 0.000 0.812 371 V N 2.020 121.923 119.914 -0.018 0.000 2.370 371 V HA 0.352 4.471 4.120 -0.002 0.000 0.283 371 V C 0.098 176.136 176.094 -0.093 0.000 1.023 371 V CA -0.384 61.887 62.300 -0.047 0.000 0.857 371 V CB 1.380 33.157 31.823 -0.078 0.000 0.985 371 V HN 0.224 nan 8.190 nan 0.000 0.443 372 S N 3.392 119.018 115.700 -0.123 0.000 2.549 372 S HA 0.046 4.515 4.470 -0.002 0.000 0.283 372 S C 1.581 175.958 174.600 -0.373 0.000 1.320 372 S CA 0.097 58.151 58.200 -0.244 0.000 1.058 372 S CB 0.917 63.890 63.200 -0.378 0.000 0.882 372 S HN 1.088 nan 8.310 nan 0.000 0.498 373 S N 3.133 118.663 115.700 -0.285 0.000 2.500 373 S HA -0.028 4.441 4.470 -0.002 0.000 0.239 373 S C 0.872 175.264 174.600 -0.346 0.000 0.989 373 S CA 0.857 58.912 58.200 -0.242 0.000 0.951 373 S CB -0.350 62.769 63.200 -0.135 0.000 0.759 373 S HN 0.859 nan 8.310 nan 0.000 0.523 374 E N -0.118 119.707 120.200 -0.624 0.000 2.465 374 E HA 0.259 4.608 4.350 -0.002 0.000 0.195 374 E C 1.138 177.062 176.600 -1.127 0.000 1.028 374 E CA -0.249 55.665 56.400 -0.809 0.000 0.899 374 E CB 0.038 29.187 29.700 -0.918 0.000 1.032 374 E HN 0.449 nan 8.360 nan 0.000 0.468 375 I N 0.481 120.496 120.570 -0.924 0.000 2.208 375 I HA -0.326 3.843 4.170 -0.002 0.000 0.245 375 I C 1.458 177.336 176.117 -0.399 0.000 1.097 375 I CA 1.780 62.706 61.300 -0.624 0.000 1.363 375 I CB -0.134 37.537 38.000 -0.549 0.000 1.051 375 I HN 0.120 nan 8.210 nan 0.000 0.413 376 Y N 0.066 120.258 120.300 -0.181 0.000 2.181 376 Y HA -0.254 4.294 4.550 -0.003 0.000 0.288 376 Y C 2.695 178.551 175.900 -0.073 0.000 1.146 376 Y CA 1.707 59.745 58.100 -0.103 0.000 1.164 376 Y CB -1.210 37.190 38.460 -0.100 0.000 0.982 376 Y HN 0.295 nan 8.280 nan 0.000 0.515 377 Q N -0.668 119.139 119.800 0.012 0.000 2.119 377 Q HA -0.146 4.193 4.340 -0.002 0.000 0.201 377 Q C 1.757 177.858 176.000 0.169 0.000 0.972 377 Q CA 1.716 57.547 55.803 0.047 0.000 0.847 377 Q CB -0.486 28.248 28.738 -0.005 0.000 0.903 377 Q HN 0.460 nan 8.270 nan 0.000 0.433 378 W N -0.559 120.737 121.300 -0.007 0.000 2.388 378 W HA -0.035 4.622 4.660 -0.004 0.000 0.294 378 W C 2.104 178.601 176.519 -0.037 0.000 1.212 378 W CA 0.660 57.999 57.345 -0.010 0.000 1.271 378 W CB -1.028 28.431 29.460 -0.001 0.000 1.126 378 W HN 0.036 nan 8.180 nan 0.000 0.535 379 V N 0.724 120.730 119.914 0.153 0.000 2.307 379 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 379 V C 2.455 178.462 176.094 -0.146 0.000 1.045 379 V CA 1.820 64.067 62.300 -0.088 0.000 1.024 379 V CB -0.753 31.004 31.823 -0.109 0.000 0.651 379 V HN 0.077 nan 8.190 nan 0.000 0.449 380 R N 0.036 120.516 120.500 -0.034 0.000 2.081 380 R HA -0.167 4.172 4.340 -0.002 0.000 0.235 380 R C 2.076 178.361 176.300 -0.025 0.000 1.131 380 R CA 1.797 57.875 56.100 -0.036 0.000 0.960 380 R CB -0.468 29.836 30.300 0.008 0.000 0.856 380 R HN 0.527 nan 8.270 nan 0.000 0.436 381 D N 0.223 120.639 120.400 0.027 0.000 2.144 381 D HA -0.160 4.479 4.640 -0.002 0.000 0.200 381 D C 1.799 178.106 176.300 0.012 0.000 0.978 381 D CA 1.093 55.114 54.000 0.036 0.000 0.833 381 D CB -0.105 40.744 40.800 0.083 0.000 0.961 381 D HN 0.188 nan 8.370 nan 0.000 0.470 382 E N 0.915 121.115 120.200 -0.002 0.000 2.051 382 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 382 E C 2.244 178.807 176.600 -0.062 0.000 0.991 382 E CA 0.714 57.118 56.400 0.007 0.000 0.799 382 E CB -0.417 29.307 29.700 0.039 0.000 0.748 382 E HN 0.210 nan 8.360 nan 0.000 0.449 383 L N 0.441 121.557 121.223 -0.178 0.000 2.013 383 L HA -0.232 4.107 4.340 -0.002 0.000 0.212 383 L C 2.752 179.565 176.870 -0.095 0.000 1.073 383 L CA 1.996 56.724 54.840 -0.186 0.000 0.753 383 L CB -0.577 41.362 42.059 -0.200 0.000 0.890 383 L HN 0.176 nan 8.230 nan 0.000 0.432 384 K N 0.290 120.655 120.400 -0.057 0.000 2.025 384 K HA -0.214 4.105 4.320 -0.002 0.000 0.207 384 K C 2.373 178.968 176.600 -0.008 0.000 1.049 384 K CA 1.150 57.421 56.287 -0.026 0.000 0.933 384 K CB -0.075 32.418 32.500 -0.013 0.000 0.714 384 K HN 0.085 nan 8.250 nan 0.000 0.438 385 R N 0.241 120.745 120.500 0.007 0.000 2.103 385 R HA -0.174 4.165 4.340 -0.002 0.000 0.234 385 R C 2.030 178.356 176.300 0.044 0.000 1.132 385 R CA 1.981 58.100 56.100 0.031 0.000 0.925 385 R CB -0.524 29.806 30.300 0.050 0.000 0.842 385 R HN 0.315 nan 8.270 nan 0.000 0.430 386 A N -0.301 122.553 122.820 0.056 0.000 2.168 386 A HA 0.132 4.451 4.320 -0.002 0.000 0.215 386 A C 1.299 178.892 177.584 0.014 0.000 1.152 386 A CA 0.959 53.044 52.037 0.079 0.000 0.716 386 A CB -0.392 18.690 19.000 0.136 0.000 0.794 386 A HN 0.715 nan 8.150 nan 0.000 0.465 387 G N 0.052 108.839 108.800 -0.021 0.000 2.295 387 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.287 387 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.287 387 G C 0.094 174.962 174.900 -0.053 0.000 1.055 387 G CA 0.475 45.559 45.100 -0.026 0.000 0.922 387 G HN 1.257 nan 8.290 nan 0.000 0.503 388 I N -2.013 118.488 120.570 -0.115 0.000 2.863 388 I HA 0.889 5.058 4.170 -0.002 0.000 0.311 388 I C 0.548 176.606 176.117 -0.098 0.000 1.026 388 I CA -0.566 60.650 61.300 -0.140 0.000 1.077 388 I CB 1.472 39.274 38.000 -0.329 0.000 1.262 388 I HN 0.458 nan 8.210 nan 0.000 0.461 389 S N 2.899 118.564 115.700 -0.059 0.000 2.614 389 S HA 0.242 4.711 4.470 -0.002 0.000 0.265 389 S C 0.702 175.304 174.600 0.003 0.000 1.303 389 S CA -0.411 57.775 58.200 -0.025 0.000 1.000 389 S CB 1.383 64.577 63.200 -0.009 0.000 0.935 389 S HN 0.724 nan 8.310 nan 0.000 0.551 390 Q N 0.718 120.532 119.800 0.024 0.000 2.167 390 Q HA -0.060 4.279 4.340 -0.002 0.000 0.202 390 Q C 2.483 178.537 176.000 0.090 0.000 0.970 390 Q CA 1.351 57.202 55.803 0.080 0.000 0.855 390 Q CB -0.585 28.194 28.738 0.069 0.000 0.911 390 Q HN 0.909 nan 8.270 nan 0.000 0.438 391 A N 0.441 123.282 122.820 0.035 0.000 1.883 391 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 391 A C 2.335 179.914 177.584 -0.008 0.000 1.186 391 A CA 1.532 53.571 52.037 0.003 0.000 0.624 391 A CB -0.834 18.163 19.000 -0.006 0.000 0.822 391 A HN 0.213 nan 8.150 nan 0.000 0.444 392 V N -1.441 118.479 119.914 0.010 0.000 2.261 392 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 392 V C 2.292 178.391 176.094 0.008 0.000 1.047 392 V CA 2.187 64.494 62.300 0.011 0.000 1.015 392 V CB -0.896 30.939 31.823 0.020 0.000 0.642 392 V HN 0.631 nan 8.190 nan 0.000 0.446 393 F N 1.195 121.087 119.950 -0.098 0.000 2.126 393 F HA -0.177 4.346 4.527 -0.007 0.000 0.299 393 F C 2.256 178.030 175.800 -0.044 0.000 1.096 393 F CA 1.530 59.486 58.000 -0.075 0.000 1.255 393 F CB -0.391 38.573 39.000 -0.060 0.000 0.997 393 F HN 0.082 nan 8.300 nan 0.000 0.479 394 A N 0.200 123.045 122.820 0.042 0.000 1.933 394 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 394 A C 2.136 179.409 177.584 -0.517 0.000 1.175 394 A CA 1.747 53.649 52.037 -0.224 0.000 0.628 394 A CB -0.692 18.205 19.000 -0.172 0.000 0.814 394 A HN 0.403 nan 8.150 nan 0.000 0.444 395 R N 0.331 120.645 120.500 -0.311 0.000 2.061 395 R HA -0.109 4.230 4.340 -0.002 0.000 0.230 395 R C 2.116 178.239 176.300 -0.295 0.000 1.140 395 R CA 2.474 58.409 56.100 -0.275 0.000 0.940 395 R CB -1.202 29.006 30.300 -0.154 0.000 0.839 395 R HN 0.547 nan 8.270 nan 0.000 0.429 396 V N -1.311 118.414 119.914 -0.314 0.000 2.548 396 V HA 0.090 4.209 4.120 -0.002 0.000 0.249 396 V C 2.089 177.767 176.094 -0.693 0.000 1.055 396 V CA 1.674 63.745 62.300 -0.382 0.000 1.065 396 V CB -1.022 30.625 31.823 -0.293 0.000 0.681 396 V HN 0.339 nan 8.190 nan 0.000 0.462 397 A N 0.953 123.180 122.820 -0.989 0.000 1.898 397 A HA 0.212 4.531 4.320 -0.002 0.000 0.214 397 A C 1.723 179.216 177.584 -0.151 0.000 1.183 397 A CA 1.690 53.157 52.037 -0.950 0.000 0.622 397 A CB -0.439 17.662 19.000 -1.498 0.000 0.824 397 A HN 1.187 nan 8.150 nan 0.000 0.444 398 F N -3.564 116.184 119.950 -0.337 0.000 2.802 398 F HA 0.452 4.982 4.527 0.004 0.000 0.346 398 F C -0.169 175.571 175.800 -0.099 0.000 1.229 398 F CA -1.117 56.795 58.000 -0.147 0.000 1.142 398 F CB -1.234 37.721 39.000 -0.075 0.000 1.146 398 F HN 0.071 nan 8.300 nan 0.000 0.510 399 N N 2.132 120.642 118.700 -0.316 0.000 2.714 399 N HA -0.223 4.516 4.740 -0.002 0.000 0.252 399 N C -0.479 174.815 175.510 -0.360 0.000 1.014 399 N CA 0.677 53.560 53.050 -0.278 0.000 0.735 399 N CB -0.339 38.074 38.487 -0.123 0.000 0.924 399 N HN 0.530 nan 8.380 nan 0.000 0.540 400 R N -1.285 118.834 120.500 -0.636 0.000 2.987 400 R HA 0.601 4.940 4.340 -0.002 0.000 0.248 400 R C 0.361 176.430 176.300 -0.385 0.000 1.264 400 R CA -0.084 55.708 56.100 -0.512 0.000 1.026 400 R CB 0.101 29.992 30.300 -0.682 0.000 1.286 400 R HN 0.309 nan 8.270 nan 0.000 0.483 401 T N -2.044 112.375 114.554 -0.224 0.000 2.936 401 T HA 0.115 4.464 4.350 -0.002 0.000 0.282 401 T C 1.094 175.750 174.700 -0.073 0.000 1.003 401 T CA -0.699 61.323 62.100 -0.130 0.000 1.005 401 T CB 1.594 70.419 68.868 -0.072 0.000 1.097 401 T HN 0.402 nan 8.240 nan 0.000 0.532 402 Q N 0.857 120.637 119.800 -0.033 0.000 2.062 402 Q HA -0.156 4.183 4.340 -0.002 0.000 0.209 402 Q C 2.265 178.288 176.000 0.038 0.000 0.996 402 Q CA 2.714 58.525 55.803 0.013 0.000 0.859 402 Q CB -1.310 27.433 28.738 0.008 0.000 0.920 402 Q HN 1.000 nan 8.270 nan 0.000 0.415 403 G N 1.350 110.164 108.800 0.023 0.000 2.442 403 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.219 403 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.219 403 G C 1.485 176.419 174.900 0.056 0.000 1.141 403 G CA 0.981 46.100 45.100 0.032 0.000 0.763 403 G HN 0.398 nan 8.290 nan 0.000 0.554 404 L N -0.118 121.145 121.223 0.067 0.000 2.046 404 L HA 0.087 4.426 4.340 -0.002 0.000 0.208 404 L C 2.522 179.509 176.870 0.195 0.000 1.077 404 L CA 1.396 56.306 54.840 0.116 0.000 0.747 404 L CB -0.419 41.709 42.059 0.116 0.000 0.896 404 L HN 0.215 nan 8.230 nan 0.000 0.432 405 L N -1.529 119.840 121.223 0.242 0.000 2.093 405 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 405 L C 2.638 179.612 176.870 0.174 0.000 1.085 405 L CA 1.961 56.994 54.840 0.322 0.000 0.755 405 L CB -0.894 41.401 42.059 0.393 0.000 0.904 405 L HN 0.383 nan 8.230 nan 0.000 0.435 406 S N -0.827 114.941 115.700 0.113 0.000 2.359 406 S HA -0.198 4.271 4.470 -0.002 0.000 0.224 406 S C 1.952 176.578 174.600 0.045 0.000 1.035 406 S CA 1.456 59.694 58.200 0.063 0.000 1.018 406 S CB -0.292 62.933 63.200 0.041 0.000 0.876 406 S HN 0.547 nan 8.310 nan 0.000 0.448 407 E N 0.805 121.036 120.200 0.052 0.000 2.072 407 E HA -0.048 4.301 4.350 -0.002 0.000 0.191 407 E C 2.102 178.715 176.600 0.022 0.000 0.985 407 E CA 0.934 57.351 56.400 0.030 0.000 0.801 407 E CB -0.427 29.295 29.700 0.037 0.000 0.750 407 E HN 0.601 nan 8.360 nan 0.000 0.452 408 I N 0.841 121.452 120.570 0.068 0.000 2.226 408 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 408 I C 2.396 178.510 176.117 -0.004 0.000 1.100 408 I CA 0.939 62.283 61.300 0.073 0.000 1.374 408 I CB -0.221 37.867 38.000 0.147 0.000 1.057 408 I HN 0.064 nan 8.210 nan 0.000 0.413 409 L N 0.047 121.282 121.223 0.019 0.000 2.156 409 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 409 L C 2.727 179.517 176.870 -0.134 0.000 1.095 409 L CA 0.956 55.771 54.840 -0.041 0.000 0.770 409 L CB -0.522 41.552 42.059 0.025 0.000 0.914 409 L HN 0.230 nan 8.230 nan 0.000 0.439 410 R N 0.843 121.290 120.500 -0.089 0.000 2.075 410 R HA -0.148 4.192 4.340 -0.002 0.000 0.232 410 R C 2.191 178.407 176.300 -0.141 0.000 1.126 410 R CA 1.354 57.398 56.100 -0.093 0.000 0.963 410 R CB 0.063 30.333 30.300 -0.051 0.000 0.858 410 R HN 0.254 nan 8.270 nan 0.000 0.435 411 K N 0.455 120.763 120.400 -0.155 0.000 2.155 411 K HA -0.042 4.277 4.320 -0.002 0.000 0.203 411 K C -0.084 176.336 176.600 -0.300 0.000 1.052 411 K CA 0.870 57.055 56.287 -0.169 0.000 0.948 411 K CB 0.116 32.551 32.500 -0.109 0.000 0.728 411 K HN 0.227 nan 8.250 nan 0.000 0.448 412 E N 1.561 121.411 120.200 -0.583 0.000 2.183 412 E HA -0.219 4.130 4.350 -0.002 0.000 0.196 412 E C -0.754 175.495 176.600 -0.586 0.000 1.364 412 E CA 0.190 55.898 56.400 -1.153 0.000 0.700 412 E CB -1.186 28.088 29.700 -0.711 0.000 1.106 412 E HN 0.294 nan 8.360 nan 0.000 0.347 413 E N 1.609 121.634 120.200 -0.291 0.000 2.299 413 E HA 0.001 4.350 4.350 -0.002 0.000 0.272 413 E C -0.139 176.557 176.600 0.160 0.000 1.043 413 E CA -0.338 56.055 56.400 -0.012 0.000 0.895 413 E CB 0.554 30.275 29.700 0.034 0.000 1.011 413 E HN 0.131 nan 8.360 nan 0.000 0.432 414 D N 5.523 125.977 120.400 0.090 0.000 2.520 414 D HA -0.050 4.589 4.640 -0.002 0.000 0.243 414 D C -1.761 174.582 176.300 0.071 0.000 1.160 414 D CA -1.534 52.522 54.000 0.093 0.000 0.877 414 D CB 1.092 41.912 40.800 0.032 0.000 1.150 414 D HN 0.298 nan 8.370 nan 0.000 0.494 415 P HA -0.177 nan 4.420 nan 0.000 0.218 415 P C 1.023 178.318 177.300 -0.007 0.000 1.146 415 P CA 1.213 64.306 63.100 -0.010 0.000 0.813 415 P CB 0.214 31.865 31.700 -0.081 0.000 0.778 416 K N -0.922 119.474 120.400 -0.006 0.000 2.209 416 K HA -0.054 4.265 4.320 -0.002 0.000 0.204 416 K C 1.565 178.166 176.600 0.001 0.000 1.048 416 K CA 1.842 58.126 56.287 -0.005 0.000 0.940 416 K CB -1.319 31.177 32.500 -0.006 0.000 0.729 416 K HN 0.340 nan 8.250 nan 0.000 0.451 417 T N -2.814 111.745 114.554 0.008 0.000 3.145 417 T HA 0.446 4.795 4.350 -0.002 0.000 0.281 417 T C 0.467 175.175 174.700 0.014 0.000 1.003 417 T CA -0.347 61.758 62.100 0.009 0.000 0.901 417 T CB 0.293 69.166 68.868 0.007 0.000 1.112 417 T HN 0.070 nan 8.240 nan 0.000 0.535 418 A N 2.324 125.155 122.820 0.019 0.000 2.462 418 A HA 0.607 4.926 4.320 -0.002 0.000 0.243 418 A C 0.961 178.556 177.584 0.019 0.000 1.076 418 A CA -0.203 51.849 52.037 0.026 0.000 0.773 418 A CB 0.027 19.045 19.000 0.030 0.000 1.010 418 A HN 0.817 nan 8.150 nan 0.000 0.493 419 S N 1.844 117.557 115.700 0.022 0.000 2.587 419 S HA 0.040 4.509 4.470 -0.002 0.000 0.260 419 S C 0.929 175.541 174.600 0.019 0.000 1.353 419 S CA 0.209 58.420 58.200 0.020 0.000 0.995 419 S CB 0.385 63.599 63.200 0.023 0.000 0.912 419 S HN 0.735 nan 8.310 nan 0.000 0.568 420 Q N 0.640 120.451 119.800 0.019 0.000 2.084 420 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 420 Q C 2.666 178.682 176.000 0.025 0.000 0.978 420 Q CA 1.878 57.693 55.803 0.019 0.000 0.844 420 Q CB -0.482 28.267 28.738 0.018 0.000 0.898 420 Q HN 0.994 nan 8.270 nan 0.000 0.426 421 S N 0.763 116.482 115.700 0.031 0.000 2.382 421 S HA -0.152 4.317 4.470 -0.002 0.000 0.228 421 S C 1.955 176.584 174.600 0.049 0.000 1.027 421 S CA 1.005 59.231 58.200 0.043 0.000 0.991 421 S CB -0.426 62.802 63.200 0.046 0.000 0.823 421 S HN 0.280 nan 8.310 nan 0.000 0.469 422 L N 1.472 122.720 121.223 0.040 0.000 2.056 422 L HA 0.199 4.538 4.340 -0.002 0.000 0.207 422 L C 2.310 179.184 176.870 0.006 0.000 1.078 422 L CA 1.433 56.294 54.840 0.035 0.000 0.749 422 L CB -0.814 41.271 42.059 0.043 0.000 0.901 422 L HN 0.349 nan 8.230 nan 0.000 0.433 423 L N -1.526 119.701 121.223 0.006 0.000 2.042 423 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 423 L C 2.474 179.340 176.870 -0.007 0.000 1.076 423 L CA 1.265 56.099 54.840 -0.010 0.000 0.749 423 L CB -0.625 41.433 42.059 -0.001 0.000 0.893 423 L HN 0.145 nan 8.230 nan 0.000 0.432 424 V N 0.218 120.142 119.914 0.016 0.000 2.282 424 V HA -0.328 3.791 4.120 -0.002 0.000 0.249 424 V C 2.262 178.377 176.094 0.034 0.000 1.057 424 V CA 2.065 64.385 62.300 0.032 0.000 1.032 424 V CB -0.702 31.152 31.823 0.050 0.000 0.645 424 V HN 0.523 nan 8.190 nan 0.000 0.447 425 N N 0.158 118.875 118.700 0.028 0.000 2.084 425 N HA -0.101 4.638 4.740 -0.002 0.000 0.190 425 N C 1.826 177.195 175.510 -0.235 0.000 1.030 425 N CA 1.450 54.479 53.050 -0.036 0.000 0.849 425 N CB -0.452 38.014 38.487 -0.034 0.000 1.012 425 N HN 0.398 nan 8.380 nan 0.000 0.423 426 L N 0.886 121.999 121.223 -0.182 0.000 2.046 426 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 426 L C 2.509 179.324 176.870 -0.091 0.000 1.077 426 L CA 1.045 55.771 54.840 -0.190 0.000 0.747 426 L CB -0.301 41.648 42.059 -0.182 0.000 0.896 426 L HN 0.103 nan 8.230 nan 0.000 0.432 427 R N 0.001 120.477 120.500 -0.040 0.000 2.081 427 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 427 R C 2.470 178.796 176.300 0.043 0.000 1.131 427 R CA 1.358 57.464 56.100 0.010 0.000 0.960 427 R CB -0.523 29.787 30.300 0.017 0.000 0.856 427 R HN 0.365 nan 8.270 nan 0.000 0.436 428 A N 0.999 123.846 122.820 0.045 0.000 1.902 428 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 428 A C 2.185 179.841 177.584 0.121 0.000 1.181 428 A CA 1.364 53.458 52.037 0.095 0.000 0.623 428 A CB -0.413 18.670 19.000 0.139 0.000 0.818 428 A HN 0.186 nan 8.150 nan 0.000 0.443 429 M N -1.263 118.369 119.600 0.054 0.000 2.086 429 M HA -0.239 4.240 4.480 -0.002 0.000 0.261 429 M C 2.555 179.006 176.300 0.252 0.000 1.067 429 M CA 2.153 57.535 55.300 0.137 0.000 1.116 429 M CB -0.444 32.192 32.600 0.059 0.000 1.348 429 M HN 0.657 nan 8.290 nan 0.000 0.407 430 Q N 0.642 120.548 119.800 0.177 0.000 2.061 430 Q HA -0.221 4.118 4.340 -0.002 0.000 0.204 430 Q C 1.668 177.773 176.000 0.175 0.000 0.984 430 Q CA 1.803 57.734 55.803 0.214 0.000 0.846 430 Q CB 0.012 28.852 28.738 0.171 0.000 0.902 430 Q HN 0.469 nan 8.270 nan 0.000 0.421 431 N N -0.071 118.714 118.700 0.142 0.000 2.120 431 N HA -0.172 4.567 4.740 -0.002 0.000 0.188 431 N C 1.448 177.023 175.510 0.108 0.000 1.024 431 N CA 1.227 54.339 53.050 0.103 0.000 0.852 431 N CB -0.568 37.975 38.487 0.093 0.000 1.003 431 N HN 0.290 nan 8.380 nan 0.000 0.424 432 F N 1.670 121.644 119.950 0.041 0.000 2.134 432 F HA -0.029 4.500 4.527 0.002 0.000 0.299 432 F C 2.039 177.871 175.800 0.054 0.000 1.097 432 F CA 0.971 58.987 58.000 0.027 0.000 1.264 432 F CB -0.188 38.813 39.000 0.001 0.000 1.001 432 F HN -0.053 nan 8.300 nan 0.000 0.479 433 L N -0.136 121.234 121.223 0.244 0.000 2.265 433 L HA -0.226 4.113 4.340 -0.002 0.000 0.215 433 L C 2.138 178.970 176.870 -0.063 0.000 1.117 433 L CA 1.144 56.071 54.840 0.145 0.000 0.782 433 L CB -0.698 41.490 42.059 0.214 0.000 0.914 433 L HN 0.267 nan 8.230 nan 0.000 0.441 434 Q N -0.226 119.528 119.800 -0.077 0.000 2.488 434 Q HA 0.040 4.379 4.340 -0.002 0.000 0.211 434 Q C 0.497 176.403 176.000 -0.156 0.000 0.967 434 Q CA 0.162 55.897 55.803 -0.113 0.000 0.926 434 Q CB 0.109 28.805 28.738 -0.069 0.000 0.992 434 Q HN 0.481 nan 8.270 nan 0.000 0.506 435 L N 1.595 122.671 121.223 -0.245 0.000 2.464 435 L HA 0.149 4.488 4.340 -0.002 0.000 0.264 435 L C -2.020 174.710 176.870 -0.234 0.000 1.199 435 L CA -2.012 52.656 54.840 -0.287 0.000 0.818 435 L CB -0.185 41.575 42.059 -0.499 0.000 1.102 435 L HN -0.145 nan 8.230 nan 0.000 0.473 436 P HA -0.034 nan 4.420 nan 0.000 0.266 436 P C 0.334 177.545 177.300 -0.149 0.000 1.195 436 P CA 0.018 63.034 63.100 -0.140 0.000 0.768 436 P CB 0.567 32.199 31.700 -0.113 0.000 0.838 437 E N 2.867 123.006 120.200 -0.101 0.000 2.097 437 E HA -0.279 4.070 4.350 -0.002 0.000 0.196 437 E C 1.720 178.278 176.600 -0.070 0.000 1.000 437 E CA 1.596 57.955 56.400 -0.070 0.000 0.804 437 E CB -0.313 29.368 29.700 -0.031 0.000 0.740 437 E HN 0.501 nan 8.360 nan 0.000 0.454 438 A N 0.876 123.657 122.820 -0.066 0.000 1.933 438 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 438 A C 2.042 179.575 177.584 -0.086 0.000 1.175 438 A CA 1.765 53.769 52.037 -0.055 0.000 0.628 438 A CB -0.550 18.423 19.000 -0.044 0.000 0.814 438 A HN 0.448 nan 8.150 nan 0.000 0.444 439 E N -0.357 119.767 120.200 -0.126 0.000 2.072 439 E HA -0.161 4.188 4.350 -0.002 0.000 0.190 439 E C 2.262 178.717 176.600 -0.241 0.000 0.982 439 E CA 0.810 57.115 56.400 -0.159 0.000 0.803 439 E CB -0.075 29.520 29.700 -0.174 0.000 0.755 439 E HN 0.583 nan 8.360 nan 0.000 0.453 440 R N 0.570 120.868 120.500 -0.337 0.000 2.073 440 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 440 R C 1.935 177.846 176.300 -0.649 0.000 1.134 440 R CA 1.557 57.333 56.100 -0.540 0.000 0.952 440 R CB -0.334 29.712 30.300 -0.423 0.000 0.850 440 R HN 0.241 nan 8.270 nan 0.000 0.433 441 D N 0.162 120.405 120.400 -0.262 0.000 2.144 441 D HA -0.157 4.482 4.640 -0.002 0.000 0.199 441 D C 1.885 178.183 176.300 -0.004 0.000 0.984 441 D CA 0.993 54.983 54.000 -0.017 0.000 0.834 441 D CB -0.191 40.654 40.800 0.076 0.000 0.955 441 D HN 0.195 nan 8.370 nan 0.000 0.465 442 R N 0.514 120.983 120.500 -0.053 0.000 2.075 442 R HA -0.050 4.289 4.340 -0.002 0.000 0.232 442 R C 2.361 178.661 176.300 -0.001 0.000 1.126 442 R CA 0.779 56.871 56.100 -0.014 0.000 0.963 442 R CB -0.270 30.012 30.300 -0.029 0.000 0.858 442 R HN 0.138 nan 8.270 nan 0.000 0.435 443 I N 0.051 120.589 120.570 -0.054 0.000 2.226 443 I HA -0.313 3.856 4.170 -0.002 0.000 0.245 443 I C 1.798 177.981 176.117 0.109 0.000 1.100 443 I CA 1.501 62.807 61.300 0.011 0.000 1.374 443 I CB -0.356 37.671 38.000 0.046 0.000 1.057 443 I HN 0.280 nan 8.210 nan 0.000 0.413 444 Y N 0.450 120.836 120.300 0.144 0.000 2.181 444 Y HA -0.262 4.287 4.550 -0.001 0.000 0.288 444 Y C 2.859 178.802 175.900 0.071 0.000 1.146 444 Y CA 0.186 58.353 58.100 0.112 0.000 1.164 444 Y CB -0.268 38.276 38.460 0.139 0.000 0.982 444 Y HN 0.191 nan 8.280 nan 0.000 0.515 445 Q N 0.442 120.376 119.800 0.223 0.000 2.096 445 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 445 Q C 1.525 177.581 176.000 0.093 0.000 0.982 445 Q CA 1.454 57.337 55.803 0.133 0.000 0.850 445 Q CB -0.483 28.312 28.738 0.095 0.000 0.901 445 Q HN 0.581 nan 8.270 nan 0.000 0.422 446 D N 0.375 120.824 120.400 0.082 0.000 2.149 446 D HA -0.130 4.509 4.640 -0.002 0.000 0.201 446 D C 1.880 178.214 176.300 0.056 0.000 0.972 446 D CA 0.910 54.944 54.000 0.056 0.000 0.835 446 D CB 0.023 40.849 40.800 0.042 0.000 0.966 446 D HN 0.222 nan 8.370 nan 0.000 0.476 447 E N 1.399 121.645 120.200 0.076 0.000 2.106 447 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 447 E C 1.995 178.626 176.600 0.052 0.000 0.984 447 E CA 0.788 57.225 56.400 0.060 0.000 0.806 447 E CB -0.082 29.664 29.700 0.077 0.000 0.750 447 E HN 0.119 nan 8.360 nan 0.000 0.458 448 R N 0.349 120.891 120.500 0.070 0.000 2.096 448 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 448 R C 1.942 178.264 176.300 0.035 0.000 1.127 448 R CA 1.659 57.790 56.100 0.051 0.000 0.968 448 R CB -0.084 30.253 30.300 0.061 0.000 0.861 448 R HN 0.261 nan 8.270 nan 0.000 0.440 449 E N -0.037 120.185 120.200 0.037 0.000 2.072 449 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 449 E C 2.187 178.798 176.600 0.019 0.000 0.985 449 E CA 1.140 57.556 56.400 0.026 0.000 0.801 449 E CB -0.013 29.703 29.700 0.027 0.000 0.750 449 E HN 0.396 nan 8.360 nan 0.000 0.452 450 R N 0.531 121.042 120.500 0.018 0.000 2.075 450 R HA -0.055 4.284 4.340 -0.002 0.000 0.232 450 R C 2.599 178.904 176.300 0.007 0.000 1.126 450 R CA 1.117 57.224 56.100 0.011 0.000 0.963 450 R CB -0.449 29.856 30.300 0.008 0.000 0.858 450 R HN 0.015 nan 8.270 nan 0.000 0.435 451 S N 1.622 117.327 115.700 0.009 0.000 2.370 451 S HA -0.115 4.355 4.470 -0.002 0.000 0.226 451 S C 2.034 176.637 174.600 0.005 0.000 1.033 451 S CA 1.439 59.642 58.200 0.005 0.000 1.011 451 S CB -0.182 63.023 63.200 0.007 0.000 0.852 451 S HN 0.336 nan 8.310 nan 0.000 0.457 452 L N 1.116 122.344 121.223 0.009 0.000 2.191 452 L HA 0.154 4.493 4.340 -0.002 0.000 0.212 452 L C 1.324 178.197 176.870 0.005 0.000 1.103 452 L CA 1.284 56.129 54.840 0.008 0.000 0.769 452 L CB -0.891 41.175 42.059 0.011 0.000 0.908 452 L HN 0.133 nan 8.230 nan 0.000 0.438 453 R N 0.000 120.503 120.500 0.005 0.000 2.786 453 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 453 R CA 0.000 56.102 56.100 0.003 0.000 0.921 453 R CB 0.000 30.302 30.300 0.003 0.000 0.687 453 R HN 0.000 nan 8.270 nan 0.000 0.535