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 2wpq_1_A DATA FIRST_RESID 450 DATA SEQUENCE MKQIEDKIEE ILSKIYHIEN EIARIKKLIF DTNEKVDQNT ADITTNTNSI DATA SEQUENCE NQNTTDIATN TTNINNLSDS MKQIEDKIEE ILSKIYHIEN EIARIKKLI 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 450 M HA 0.000 nan 4.480 nan 0.000 0.227 450 M C 0.000 176.300 176.300 0.000 0.000 1.140 450 M CA 0.000 55.300 55.300 0.001 0.000 0.988 450 M CB 0.000 32.600 32.600 0.001 0.000 1.302 451 K N 0.748 121.147 120.400 -0.000 0.000 2.025 451 K HA -0.082 4.257 4.320 0.031 0.000 0.207 451 K C 1.991 178.591 176.600 -0.000 0.000 1.049 451 K CA 2.280 58.567 56.287 -0.001 0.000 0.933 451 K CB -0.064 32.435 32.500 -0.001 0.000 0.714 451 K HN 0.850 nan 8.250 nan 0.000 0.438 452 Q N 0.243 120.043 119.800 0.000 0.000 2.084 452 Q HA -0.114 4.245 4.340 0.031 0.000 0.202 452 Q C 2.241 178.242 176.000 0.001 0.000 0.978 452 Q CA 1.448 57.251 55.803 0.000 0.000 0.844 452 Q CB -0.116 28.622 28.738 0.001 0.000 0.898 452 Q HN 0.345 nan 8.270 nan 0.000 0.426 453 I N 0.755 121.326 120.570 0.002 0.000 2.286 453 I HA -0.257 3.932 4.170 0.031 0.000 0.248 453 I C 1.999 178.118 176.117 0.003 0.000 1.115 453 I CA 1.233 62.535 61.300 0.003 0.000 1.392 453 I CB -0.320 37.681 38.000 0.003 0.000 1.065 453 I HN 0.267 nan 8.210 nan 0.000 0.418 454 E N 0.846 121.047 120.200 0.002 0.000 2.077 454 E HA -0.230 4.138 4.350 0.031 0.000 0.193 454 E C 1.751 178.351 176.600 0.001 0.000 0.989 454 E CA 1.319 57.719 56.400 0.001 0.000 0.800 454 E CB -0.036 29.664 29.700 -0.000 0.000 0.746 454 E HN 0.428 nan 8.360 nan 0.000 0.452 455 D N 0.662 121.062 120.400 0.000 0.000 2.123 455 D HA -0.149 4.510 4.640 0.031 0.000 0.196 455 D C 1.722 178.022 176.300 0.002 0.000 0.992 455 D CA 1.175 55.175 54.000 -0.000 0.000 0.833 455 D CB -0.060 40.739 40.800 -0.001 0.000 0.954 455 D HN 0.106 nan 8.370 nan 0.000 0.455 456 K N 0.182 120.584 120.400 0.003 0.000 2.057 456 K HA -0.013 4.326 4.320 0.031 0.000 0.206 456 K C 2.304 178.908 176.600 0.008 0.000 1.050 456 K CA 0.524 56.814 56.287 0.005 0.000 0.935 456 K CB 0.019 32.522 32.500 0.005 0.000 0.715 456 K HN 0.145 nan 8.250 nan 0.000 0.439 457 I N 1.342 121.916 120.570 0.007 0.000 2.286 457 I HA -0.268 3.921 4.170 0.031 0.000 0.248 457 I C 2.007 178.130 176.117 0.010 0.000 1.115 457 I CA 1.352 62.658 61.300 0.010 0.000 1.392 457 I CB -0.199 37.805 38.000 0.008 0.000 1.065 457 I HN 0.223 nan 8.210 nan 0.000 0.418 458 E N 0.476 120.679 120.200 0.005 0.000 2.077 458 E HA -0.226 4.143 4.350 0.031 0.000 0.193 458 E C 2.106 178.710 176.600 0.007 0.000 0.989 458 E CA 1.044 57.446 56.400 0.002 0.000 0.800 458 E CB -0.039 29.659 29.700 -0.004 0.000 0.746 458 E HN 0.396 nan 8.360 nan 0.000 0.452 459 E N 0.579 120.784 120.200 0.009 0.000 2.106 459 E HA -0.144 4.225 4.350 0.031 0.000 0.192 459 E C 2.182 178.797 176.600 0.025 0.000 0.984 459 E CA 0.684 57.091 56.400 0.013 0.000 0.806 459 E CB -0.141 29.564 29.700 0.008 0.000 0.750 459 E HN 0.345 nan 8.360 nan 0.000 0.458 460 I N 0.905 121.490 120.570 0.025 0.000 2.142 460 I HA -0.287 3.902 4.170 0.031 0.000 0.240 460 I C 2.497 178.642 176.117 0.048 0.000 1.078 460 I CA 0.934 62.254 61.300 0.033 0.000 1.343 460 I CB -0.264 37.751 38.000 0.026 0.000 1.046 460 I HN 0.048 nan 8.210 nan 0.000 0.405 461 L N -0.232 121.017 121.223 0.043 0.000 2.042 461 L HA -0.237 4.122 4.340 0.031 0.000 0.210 461 L C 2.700 179.625 176.870 0.091 0.000 1.076 461 L CA 1.333 56.207 54.840 0.057 0.000 0.749 461 L CB -0.589 41.491 42.059 0.035 0.000 0.893 461 L HN 0.215 nan 8.230 nan 0.000 0.432 462 S N -0.223 115.519 115.700 0.070 0.000 2.359 462 S HA -0.203 4.286 4.470 0.031 0.000 0.224 462 S C 1.920 176.617 174.600 0.163 0.000 1.035 462 S CA 1.379 59.638 58.200 0.098 0.000 1.018 462 S CB -0.137 63.090 63.200 0.044 0.000 0.876 462 S HN 0.360 nan 8.310 nan 0.000 0.448 463 K N 0.765 121.234 120.400 0.115 0.000 2.032 463 K HA -0.034 4.305 4.320 0.031 0.000 0.209 463 K C 2.011 178.701 176.600 0.150 0.000 1.048 463 K CA 1.339 57.703 56.287 0.129 0.000 0.927 463 K CB -0.378 32.170 32.500 0.080 0.000 0.712 463 K HN 0.318 nan 8.250 nan 0.000 0.441 464 I N 0.048 120.690 120.570 0.120 0.000 2.226 464 I HA -0.310 3.879 4.170 0.031 0.000 0.245 464 I C 2.349 178.533 176.117 0.110 0.000 1.100 464 I CA 1.203 62.560 61.300 0.094 0.000 1.374 464 I CB -0.268 37.778 38.000 0.076 0.000 1.057 464 I HN 0.157 nan 8.210 nan 0.000 0.413 465 Y N 1.026 121.355 120.300 0.049 0.000 2.128 465 Y HA -0.395 4.174 4.550 0.031 0.000 0.284 465 Y C 2.779 178.718 175.900 0.065 0.000 1.154 465 Y CA 2.368 60.497 58.100 0.048 0.000 1.149 465 Y CB -0.516 37.974 38.460 0.050 0.000 0.976 465 Y HN 0.228 nan 8.280 nan 0.000 0.505 466 H N -0.239 118.878 119.070 0.079 0.000 2.353 466 H HA -0.163 4.411 4.556 0.031 0.000 0.300 466 H C 2.109 177.393 175.328 -0.074 0.000 1.090 466 H CA 2.483 58.528 56.048 -0.006 0.000 1.327 466 H CB -0.518 29.281 29.762 0.062 0.000 1.383 466 H HN 0.440 nan 8.280 nan 0.000 0.508 467 I N 0.440 120.960 120.570 -0.084 0.000 2.208 467 I HA -0.262 3.927 4.170 0.031 0.000 0.245 467 I C 2.298 178.308 176.117 -0.178 0.000 1.097 467 I CA 1.712 62.932 61.300 -0.133 0.000 1.363 467 I CB -0.282 37.701 38.000 -0.028 0.000 1.051 467 I HN 0.445 nan 8.210 nan 0.000 0.413 468 E N 0.574 120.670 120.200 -0.173 0.000 2.058 468 E HA -0.227 4.142 4.350 0.031 0.000 0.194 468 E C 1.928 178.385 176.600 -0.239 0.000 0.997 468 E CA 1.228 57.517 56.400 -0.184 0.000 0.801 468 E CB -0.179 29.411 29.700 -0.184 0.000 0.746 468 E HN 0.471 nan 8.360 nan 0.000 0.450 469 N N 0.846 119.332 118.700 -0.356 0.000 2.084 469 N HA -0.159 4.600 4.740 0.031 0.000 0.190 469 N C 1.678 177.036 175.510 -0.254 0.000 1.030 469 N CA 0.913 53.774 53.050 -0.315 0.000 0.849 469 N CB -0.193 38.082 38.487 -0.353 0.000 1.012 469 N HN 0.181 nan 8.380 nan 0.000 0.423 470 E N 0.990 120.989 120.200 -0.334 0.000 2.070 470 E HA -0.135 4.234 4.350 0.031 0.000 0.197 470 E C 2.245 178.752 176.600 -0.156 0.000 1.004 470 E CA 0.648 56.895 56.400 -0.255 0.000 0.805 470 E CB -0.388 29.141 29.700 -0.284 0.000 0.744 470 E HN 0.435 nan 8.360 nan 0.000 0.451 471 I N 1.078 121.562 120.570 -0.142 0.000 2.226 471 I HA -0.274 3.914 4.170 0.031 0.000 0.245 471 I C 2.542 178.616 176.117 -0.072 0.000 1.100 471 I CA 1.053 62.297 61.300 -0.094 0.000 1.374 471 I CB -0.360 37.594 38.000 -0.077 0.000 1.057 471 I HN 0.014 nan 8.210 nan 0.000 0.413 472 A N 0.793 123.566 122.820 -0.078 0.000 1.883 472 A HA -0.250 4.089 4.320 0.031 0.000 0.217 472 A C 2.325 179.889 177.584 -0.033 0.000 1.186 472 A CA 1.778 53.788 52.037 -0.045 0.000 0.624 472 A CB -0.551 18.413 19.000 -0.060 0.000 0.822 472 A HN 0.253 nan 8.150 nan 0.000 0.444 473 R N -0.399 120.066 120.500 -0.059 0.000 2.083 473 R HA -0.052 4.307 4.340 0.031 0.000 0.237 473 R C 1.962 178.235 176.300 -0.044 0.000 1.137 473 R CA 1.741 57.814 56.100 -0.045 0.000 0.951 473 R CB -0.581 29.683 30.300 -0.059 0.000 0.851 473 R HN 0.622 nan 8.270 nan 0.000 0.434 474 I N 0.370 120.902 120.570 -0.063 0.000 2.286 474 I HA -0.309 3.880 4.170 0.031 0.000 0.248 474 I C 2.012 178.069 176.117 -0.100 0.000 1.115 474 I CA 1.374 62.628 61.300 -0.077 0.000 1.392 474 I CB -0.135 37.816 38.000 -0.083 0.000 1.065 474 I HN 0.120 nan 8.210 nan 0.000 0.418 475 K N 0.645 121.001 120.400 -0.074 0.000 2.026 475 K HA -0.241 4.098 4.320 0.031 0.000 0.208 475 K C 2.115 178.706 176.600 -0.016 0.000 1.048 475 K CA 1.403 57.638 56.287 -0.086 0.000 0.929 475 K CB -0.101 32.447 32.500 0.081 0.000 0.713 475 K HN -0.038 nan 8.250 nan 0.000 0.439 476 K N 0.738 121.182 120.400 0.074 0.000 2.032 476 K HA -0.143 4.195 4.320 0.031 0.000 0.209 476 K C 1.754 178.382 176.600 0.046 0.000 1.048 476 K CA 1.203 57.558 56.287 0.113 0.000 0.927 476 K CB -0.373 32.165 32.500 0.063 0.000 0.712 476 K HN -0.060 nan 8.250 nan 0.000 0.441 477 L N 0.918 122.130 121.223 -0.019 0.000 2.013 477 L HA -0.161 4.198 4.340 0.031 0.000 0.212 477 L C 2.256 179.079 176.870 -0.079 0.000 1.073 477 L CA 1.688 56.504 54.840 -0.040 0.000 0.753 477 L CB -0.835 41.193 42.059 -0.053 0.000 0.890 477 L HN 0.277 nan 8.230 nan 0.000 0.432 478 I N -1.825 118.632 120.570 -0.189 0.000 2.226 478 I HA -0.332 3.857 4.170 0.031 0.000 0.245 478 I C 2.257 178.205 176.117 -0.281 0.000 1.100 478 I CA 1.134 62.249 61.300 -0.308 0.000 1.374 478 I CB -0.315 37.362 38.000 -0.537 0.000 1.057 478 I HN 0.088 nan 8.210 nan 0.000 0.413 479 F N 0.826 120.769 119.950 -0.012 0.000 2.206 479 F HA -0.167 4.378 4.527 0.031 0.000 0.298 479 F C 2.221 178.016 175.800 -0.009 0.000 1.090 479 F CA 1.039 59.033 58.000 -0.011 0.000 1.323 479 F CB -0.817 38.176 39.000 -0.011 0.000 1.028 479 F HN 0.077 nan 8.300 nan 0.000 0.492 480 D N -0.483 119.996 120.400 0.132 0.000 2.144 480 D HA -0.120 4.539 4.640 0.031 0.000 0.200 480 D C 2.266 178.590 176.300 0.039 0.000 0.978 480 D CA 1.641 55.685 54.000 0.072 0.000 0.833 480 D CB -0.744 40.084 40.800 0.046 0.000 0.961 480 D HN 0.179 nan 8.370 nan 0.000 0.470 481 T N 0.994 115.555 114.554 0.012 0.000 2.746 481 T HA -0.111 4.257 4.350 0.031 0.000 0.267 481 T C 1.628 176.335 174.700 0.011 0.000 1.039 481 T CA 0.856 62.954 62.100 -0.004 0.000 1.142 481 T CB -0.131 68.717 68.868 -0.034 0.000 0.866 481 T HN 0.178 nan 8.240 nan 0.000 0.444 482 N N 0.761 119.478 118.700 0.028 0.000 2.331 482 N HA -0.035 4.724 4.740 0.031 0.000 0.180 482 N C 1.882 177.425 175.510 0.056 0.000 1.019 482 N CA 0.627 53.706 53.050 0.048 0.000 0.881 482 N CB -0.040 38.498 38.487 0.086 0.000 0.972 482 N HN 0.566 nan 8.380 nan 0.000 0.435 483 E N 1.224 121.462 120.200 0.063 0.000 2.058 483 E HA -0.153 4.215 4.350 0.031 0.000 0.194 483 E C 1.732 178.349 176.600 0.029 0.000 0.997 483 E CA 1.095 57.523 56.400 0.046 0.000 0.801 483 E CB 0.105 29.832 29.700 0.044 0.000 0.746 483 E HN 0.358 nan 8.360 nan 0.000 0.450 484 K N 0.328 120.742 120.400 0.024 0.000 2.025 484 K HA -0.095 4.243 4.320 0.031 0.000 0.207 484 K C 2.236 178.844 176.600 0.012 0.000 1.049 484 K CA 1.099 57.395 56.287 0.015 0.000 0.933 484 K CB -0.152 32.354 32.500 0.010 0.000 0.714 484 K HN -0.010 nan 8.250 nan 0.000 0.438 485 V N 2.427 122.349 119.914 0.013 0.000 2.332 485 V HA -0.249 3.890 4.120 0.031 0.000 0.248 485 V C 1.605 177.707 176.094 0.013 0.000 1.055 485 V CA 1.954 64.260 62.300 0.010 0.000 1.038 485 V CB -0.465 31.364 31.823 0.009 0.000 0.651 485 V HN 0.274 nan 8.190 nan 0.000 0.450 486 D N -0.787 119.624 120.400 0.018 0.000 2.149 486 D HA -0.141 4.518 4.640 0.031 0.000 0.201 486 D C 2.192 178.500 176.300 0.013 0.000 0.972 486 D CA 0.997 55.007 54.000 0.017 0.000 0.835 486 D CB -0.207 40.607 40.800 0.022 0.000 0.966 486 D HN 0.376 nan 8.370 nan 0.000 0.476 487 Q N 0.877 120.685 119.800 0.012 0.000 2.084 487 Q HA -0.104 4.254 4.340 0.031 0.000 0.202 487 Q C 1.639 177.644 176.000 0.007 0.000 0.978 487 Q CA 1.244 57.052 55.803 0.009 0.000 0.844 487 Q CB -0.264 28.479 28.738 0.009 0.000 0.898 487 Q HN 0.086 nan 8.270 nan 0.000 0.426 488 N N -0.838 117.866 118.700 0.007 0.000 2.061 488 N HA -0.137 4.622 4.740 0.031 0.000 0.193 488 N C 1.605 177.118 175.510 0.005 0.000 1.030 488 N CA 1.986 55.039 53.050 0.005 0.000 0.856 488 N CB -0.749 37.740 38.487 0.004 0.000 1.023 488 N HN 0.291 nan 8.380 nan 0.000 0.424 489 T N 0.666 115.223 114.554 0.006 0.000 2.746 489 T HA -0.049 4.320 4.350 0.031 0.000 0.267 489 T C 1.911 176.614 174.700 0.005 0.000 1.039 489 T CA 1.339 63.442 62.100 0.005 0.000 1.142 489 T CB -0.394 68.478 68.868 0.007 0.000 0.866 489 T HN 0.359 nan 8.240 nan 0.000 0.444 490 A N 1.952 124.775 122.820 0.005 0.000 1.902 490 A HA -0.160 4.178 4.320 0.031 0.000 0.217 490 A C 2.117 179.703 177.584 0.004 0.000 1.181 490 A CA 1.768 53.808 52.037 0.004 0.000 0.623 490 A CB -0.606 18.397 19.000 0.005 0.000 0.818 490 A HN 0.347 nan 8.150 nan 0.000 0.443 491 D N -0.024 120.378 120.400 0.004 0.000 2.117 491 D HA -0.087 4.572 4.640 0.031 0.000 0.198 491 D C 1.859 178.161 176.300 0.002 0.000 0.982 491 D CA 1.048 55.050 54.000 0.003 0.000 0.828 491 D CB -0.372 40.430 40.800 0.003 0.000 0.967 491 D HN 0.515 nan 8.370 nan 0.000 0.464 492 I N 0.944 121.516 120.570 0.003 0.000 2.208 492 I HA -0.268 3.921 4.170 0.031 0.000 0.245 492 I C 2.283 178.401 176.117 0.002 0.000 1.097 492 I CA 1.108 62.409 61.300 0.002 0.000 1.363 492 I CB -0.334 37.667 38.000 0.002 0.000 1.051 492 I HN -0.015 nan 8.210 nan 0.000 0.413 493 T N -0.100 114.455 114.554 0.002 0.000 2.746 493 T HA -0.168 4.201 4.350 0.031 0.000 0.267 493 T C 1.905 176.606 174.700 0.002 0.000 1.039 493 T CA 2.048 64.150 62.100 0.002 0.000 1.142 493 T CB -0.359 68.511 68.868 0.002 0.000 0.866 493 T HN 0.381 nan 8.240 nan 0.000 0.444 494 T N 2.433 116.988 114.554 0.002 0.000 2.746 494 T HA -0.106 4.263 4.350 0.031 0.000 0.267 494 T C 2.033 176.734 174.700 0.001 0.000 1.039 494 T CA 1.087 63.188 62.100 0.002 0.000 1.142 494 T CB -0.374 68.495 68.868 0.002 0.000 0.866 494 T HN 0.281 nan 8.240 nan 0.000 0.444 495 N N 0.755 119.456 118.700 0.001 0.000 2.142 495 N HA -0.052 4.707 4.740 0.031 0.000 0.186 495 N C 2.105 177.615 175.510 0.001 0.000 1.023 495 N CA 1.256 54.307 53.050 0.001 0.000 0.852 495 N CB -0.835 37.652 38.487 0.001 0.000 0.998 495 N HN 0.344 nan 8.380 nan 0.000 0.424 496 T N 1.611 116.165 114.554 0.001 0.000 2.684 496 T HA -0.078 4.291 4.350 0.031 0.000 0.267 496 T C 1.536 176.236 174.700 0.001 0.000 1.036 496 T CA 1.087 63.188 62.100 0.001 0.000 1.148 496 T CB -0.274 68.595 68.868 0.001 0.000 0.863 496 T HN 0.247 nan 8.240 nan 0.000 0.436 497 N N 1.155 119.856 118.700 0.001 0.000 2.104 497 N HA -0.055 4.704 4.740 0.031 0.000 0.190 497 N C 2.187 177.697 175.510 0.001 0.000 1.024 497 N CA 1.183 54.234 53.050 0.001 0.000 0.853 497 N CB -0.597 37.891 38.487 0.001 0.000 1.008 497 N HN 0.273 nan 8.380 nan 0.000 0.424 498 S N 0.946 116.647 115.700 0.001 0.000 2.355 498 S HA 0.030 4.518 4.470 0.031 0.000 0.222 498 S C 2.120 176.720 174.600 0.001 0.000 1.031 498 S CA 0.569 58.769 58.200 0.001 0.000 0.993 498 S CB -0.197 63.003 63.200 0.001 0.000 0.859 498 S HN 0.254 nan 8.310 nan 0.000 0.453 499 I N 2.258 122.828 120.570 0.001 0.000 2.208 499 I HA -0.233 3.956 4.170 0.031 0.000 0.245 499 I C 2.112 178.229 176.117 0.000 0.000 1.097 499 I CA 0.933 62.233 61.300 0.000 0.000 1.363 499 I CB -0.447 37.553 38.000 0.000 0.000 1.051 499 I HN 0.226 nan 8.210 nan 0.000 0.413 500 N N 0.400 119.100 118.700 0.000 0.000 2.084 500 N HA -0.237 4.522 4.740 0.031 0.000 0.190 500 N C 1.829 177.339 175.510 0.000 0.000 1.030 500 N CA 1.174 54.224 53.050 0.000 0.000 0.849 500 N CB -0.449 38.038 38.487 0.000 0.000 1.012 500 N HN 0.325 nan 8.380 nan 0.000 0.423 501 Q N 1.244 121.044 119.800 0.000 0.000 2.061 501 Q HA -0.064 4.295 4.340 0.031 0.000 0.204 501 Q C 1.414 177.414 176.000 0.000 0.000 0.984 501 Q CA 1.585 57.389 55.803 0.000 0.000 0.846 501 Q CB -0.319 28.419 28.738 0.000 0.000 0.902 501 Q HN 0.265 nan 8.270 nan 0.000 0.421 502 N N -0.883 117.817 118.700 0.000 0.000 2.120 502 N HA -0.105 4.654 4.740 0.031 0.000 0.188 502 N C 1.638 177.148 175.510 0.000 0.000 1.024 502 N CA 1.808 54.858 53.050 0.000 0.000 0.852 502 N CB -0.691 37.796 38.487 0.000 0.000 1.003 502 N HN 0.318 nan 8.380 nan 0.000 0.424 503 T N 0.211 114.765 114.554 0.000 0.000 2.720 503 T HA -0.107 4.262 4.350 0.031 0.000 0.268 503 T C 1.896 176.596 174.700 0.000 0.000 1.037 503 T CA 1.696 63.796 62.100 0.000 0.000 1.144 503 T CB -0.587 68.281 68.868 0.000 0.000 0.864 503 T HN 0.301 nan 8.240 nan 0.000 0.444 504 T N 2.032 116.586 114.554 0.000 0.000 2.708 504 T HA -0.119 4.250 4.350 0.031 0.000 0.266 504 T C 1.739 176.439 174.700 0.000 0.000 1.037 504 T CA 1.372 63.472 62.100 0.000 0.000 1.146 504 T CB -0.521 68.348 68.868 0.000 0.000 0.865 504 T HN 0.341 nan 8.240 nan 0.000 0.435 505 D N 0.905 121.305 120.400 0.000 0.000 2.149 505 D HA -0.024 4.635 4.640 0.031 0.000 0.198 505 D C 2.012 178.312 176.300 0.000 0.000 0.990 505 D CA 0.735 54.735 54.000 0.000 0.000 0.839 505 D CB -0.394 40.406 40.800 0.000 0.000 0.948 505 D HN 0.374 nan 8.370 nan 0.000 0.460 506 I N 1.017 121.587 120.570 0.000 0.000 2.252 506 I HA -0.240 3.949 4.170 0.031 0.000 0.245 506 I C 2.464 178.581 176.117 -0.000 0.000 1.102 506 I CA 0.935 62.235 61.300 -0.000 0.000 1.385 506 I CB -0.193 37.807 38.000 -0.000 0.000 1.064 506 I HN -0.074 nan 8.210 nan 0.000 0.414 507 A N 0.472 123.292 122.820 -0.000 0.000 1.883 507 A HA -0.242 4.096 4.320 0.031 0.000 0.217 507 A C 2.401 179.985 177.584 -0.000 0.000 1.186 507 A CA 2.669 54.706 52.037 -0.000 0.000 0.624 507 A CB -1.233 17.767 19.000 -0.000 0.000 0.822 507 A HN 0.391 nan 8.150 nan 0.000 0.444 508 T N 0.721 115.275 114.554 -0.000 0.000 2.684 508 T HA -0.155 4.213 4.350 0.031 0.000 0.267 508 T C 1.831 176.531 174.700 -0.000 0.000 1.036 508 T CA 1.613 63.713 62.100 -0.000 0.000 1.148 508 T CB -0.478 68.389 68.868 0.000 0.000 0.863 508 T HN 0.512 nan 8.240 nan 0.000 0.436 509 N N 0.752 119.452 118.700 -0.000 0.000 2.166 509 N HA -0.061 4.698 4.740 0.031 0.000 0.186 509 N C 2.042 177.552 175.510 -0.000 0.000 1.019 509 N CA 1.253 54.303 53.050 -0.000 0.000 0.856 509 N CB -0.783 37.704 38.487 -0.000 0.000 0.993 509 N HN 0.373 nan 8.380 nan 0.000 0.426 510 T N -0.098 114.456 114.554 -0.000 0.000 2.821 510 T HA -0.061 4.308 4.350 0.031 0.000 0.267 510 T C 1.876 176.576 174.700 -0.000 0.000 1.046 510 T CA 1.416 63.515 62.100 -0.000 0.000 1.139 510 T CB -0.432 68.436 68.868 -0.000 0.000 0.871 510 T HN 0.282 nan 8.240 nan 0.000 0.454 511 T N 2.475 117.029 114.554 -0.000 0.000 2.777 511 T HA -0.079 4.290 4.350 0.031 0.000 0.266 511 T C 2.063 176.762 174.700 -0.000 0.000 1.040 511 T CA 0.896 62.996 62.100 -0.000 0.000 1.141 511 T CB -0.318 68.550 68.868 -0.000 0.000 0.868 511 T HN 0.293 nan 8.240 nan 0.000 0.444 512 N N 1.107 119.807 118.700 -0.000 0.000 2.166 512 N HA 0.040 4.799 4.740 0.031 0.000 0.186 512 N C 1.865 177.375 175.510 -0.000 0.000 1.019 512 N CA 0.833 53.883 53.050 -0.000 0.000 0.856 512 N CB -0.407 38.080 38.487 0.000 0.000 0.993 512 N HN 0.375 nan 8.380 nan 0.000 0.426 513 I N 1.466 122.036 120.570 -0.000 0.000 2.179 513 I HA -0.258 3.931 4.170 0.031 0.000 0.242 513 I C 1.780 177.897 176.117 -0.000 0.000 1.088 513 I CA 0.901 62.201 61.300 -0.000 0.000 1.357 513 I CB -0.243 37.757 38.000 -0.000 0.000 1.051 513 I HN 0.101 nan 8.210 nan 0.000 0.409 514 N N 0.997 119.697 118.700 -0.000 0.000 2.104 514 N HA -0.177 4.582 4.740 0.031 0.000 0.190 514 N C 1.594 177.104 175.510 -0.000 0.000 1.024 514 N CA 1.365 54.415 53.050 -0.000 0.000 0.853 514 N CB -0.685 37.801 38.487 -0.000 0.000 1.008 514 N HN 0.364 nan 8.380 nan 0.000 0.424 515 N N 1.117 119.817 118.700 -0.000 0.000 2.120 515 N HA -0.042 4.717 4.740 0.031 0.000 0.188 515 N C 1.949 177.458 175.510 -0.000 0.000 1.024 515 N CA 0.487 53.536 53.050 -0.000 0.000 0.852 515 N CB -0.474 38.013 38.487 -0.000 0.000 1.003 515 N HN 0.268 nan 8.380 nan 0.000 0.424 516 L N -0.051 121.172 121.223 -0.000 0.000 2.056 516 L HA -0.098 4.261 4.340 0.031 0.000 0.207 516 L C 2.444 179.314 176.870 -0.000 0.000 1.078 516 L CA 0.928 55.768 54.840 -0.000 0.000 0.749 516 L CB -0.483 41.576 42.059 -0.000 0.000 0.901 516 L HN 0.175 nan 8.230 nan 0.000 0.433 517 S N -0.303 115.396 115.700 -0.000 0.000 2.382 517 S HA -0.203 4.286 4.470 0.031 0.000 0.228 517 S C 1.615 176.215 174.600 -0.001 0.000 1.027 517 S CA 1.632 59.831 58.200 -0.001 0.000 0.991 517 S CB -0.192 63.008 63.200 -0.001 0.000 0.823 517 S HN 0.395 nan 8.310 nan 0.000 0.469 518 D N 0.792 121.191 120.400 -0.001 0.000 2.117 518 D HA 0.004 4.663 4.640 0.031 0.000 0.198 518 D C 2.261 178.561 176.300 -0.000 0.000 0.982 518 D CA 1.086 55.086 54.000 -0.001 0.000 0.828 518 D CB -0.641 40.158 40.800 -0.001 0.000 0.967 518 D HN 0.373 nan 8.370 nan 0.000 0.464 519 S N 0.509 116.209 115.700 -0.000 0.000 2.368 519 S HA -0.162 4.327 4.470 0.031 0.000 0.225 519 S C 1.851 176.451 174.600 0.000 0.000 1.030 519 S CA 0.869 59.069 58.200 0.000 0.000 0.999 519 S CB -0.141 63.059 63.200 0.000 0.000 0.844 519 S HN 0.148 nan 8.310 nan 0.000 0.459 520 M N 1.923 121.523 119.600 -0.000 0.000 2.108 520 M HA -0.052 4.447 4.480 0.031 0.000 0.261 520 M C 1.910 178.210 176.300 -0.000 0.000 1.066 520 M CA 1.552 56.852 55.300 -0.000 0.000 1.107 520 M CB -0.307 32.293 32.600 -0.000 0.000 1.356 520 M HN -0.036 nan 8.290 nan 0.000 0.406 521 K N -0.248 120.151 120.400 -0.001 0.000 2.057 521 K HA -0.193 4.146 4.320 0.031 0.000 0.207 521 K C 1.954 178.553 176.600 -0.001 0.000 1.049 521 K CA 1.843 58.130 56.287 -0.001 0.000 0.931 521 K CB -0.217 32.282 32.500 -0.001 0.000 0.714 521 K HN 0.546 nan 8.250 nan 0.000 0.440 522 Q N 0.270 120.070 119.800 -0.000 0.000 2.050 522 Q HA -0.069 4.290 4.340 0.031 0.000 0.202 522 Q C 2.242 178.242 176.000 0.000 0.000 0.980 522 Q CA 1.628 57.431 55.803 -0.000 0.000 0.840 522 Q CB -0.087 28.651 28.738 0.000 0.000 0.898 522 Q HN 0.298 nan 8.270 nan 0.000 0.424 523 I N 0.725 121.295 120.570 0.001 0.000 2.208 523 I HA -0.311 3.878 4.170 0.031 0.000 0.245 523 I C 1.999 178.117 176.117 0.001 0.000 1.097 523 I CA 1.356 62.657 61.300 0.001 0.000 1.363 523 I CB -0.197 37.804 38.000 0.001 0.000 1.051 523 I HN 0.280 nan 8.210 nan 0.000 0.413 524 E N 0.494 120.694 120.200 0.000 0.000 2.106 524 E HA -0.211 4.158 4.350 0.031 0.000 0.192 524 E C 1.719 178.318 176.600 -0.001 0.000 0.984 524 E CA 1.184 57.584 56.400 -0.001 0.000 0.806 524 E CB -0.041 29.658 29.700 -0.002 0.000 0.750 524 E HN 0.456 nan 8.360 nan 0.000 0.458 525 D N 0.761 121.161 120.400 -0.001 0.000 2.104 525 D HA -0.148 4.511 4.640 0.031 0.000 0.194 525 D C 1.802 178.102 176.300 0.001 0.000 0.994 525 D CA 0.951 54.950 54.000 -0.001 0.000 0.830 525 D CB -0.057 40.743 40.800 -0.001 0.000 0.959 525 D HN -0.053 nan 8.370 nan 0.000 0.452 526 K N 0.517 120.918 120.400 0.002 0.000 2.147 526 K HA -0.040 4.298 4.320 0.031 0.000 0.205 526 K C 2.065 178.669 176.600 0.006 0.000 1.049 526 K CA 0.249 56.538 56.287 0.004 0.000 0.936 526 K CB -0.302 32.201 32.500 0.004 0.000 0.722 526 K HN 0.238 nan 8.250 nan 0.000 0.446 527 I N 0.941 121.514 120.570 0.005 0.000 2.315 527 I HA -0.196 3.992 4.170 0.031 0.000 0.248 527 I C 2.354 178.475 176.117 0.007 0.000 1.117 527 I CA 1.006 62.310 61.300 0.007 0.000 1.404 527 I CB -0.791 37.212 38.000 0.004 0.000 1.071 527 I HN 0.337 nan 8.210 nan 0.000 0.419 528 E N 1.339 121.541 120.200 0.003 0.000 2.023 528 E HA -0.305 4.064 4.350 0.031 0.000 0.196 528 E C 2.145 178.750 176.600 0.008 0.000 1.003 528 E CA 1.895 58.296 56.400 0.001 0.000 0.809 528 E CB -0.119 29.579 29.700 -0.002 0.000 0.755 528 E HN 0.495 nan 8.360 nan 0.000 0.449 529 E N 0.361 120.566 120.200 0.008 0.000 2.070 529 E HA -0.239 4.130 4.350 0.031 0.000 0.197 529 E C 2.213 178.827 176.600 0.022 0.000 1.004 529 E CA 1.650 58.057 56.400 0.012 0.000 0.805 529 E CB -0.245 29.459 29.700 0.007 0.000 0.744 529 E HN 0.402 nan 8.360 nan 0.000 0.451 530 I N 0.704 121.287 120.570 0.022 0.000 2.179 530 I HA -0.301 3.888 4.170 0.031 0.000 0.242 530 I C 2.484 178.628 176.117 0.044 0.000 1.088 530 I CA 0.984 62.302 61.300 0.030 0.000 1.357 530 I CB -0.160 37.854 38.000 0.023 0.000 1.051 530 I HN 0.238 nan 8.210 nan 0.000 0.409 531 L N -0.314 120.932 121.223 0.039 0.000 2.083 531 L HA -0.192 4.167 4.340 0.031 0.000 0.209 531 L C 2.603 179.525 176.870 0.087 0.000 1.083 531 L CA 1.183 56.053 54.840 0.051 0.000 0.752 531 L CB -0.471 41.602 42.059 0.022 0.000 0.899 531 L HN 0.184 nan 8.230 nan 0.000 0.433 532 S N -0.504 115.241 115.700 0.074 0.000 2.387 532 S HA -0.128 4.361 4.470 0.031 0.000 0.226 532 S C 1.911 176.602 174.600 0.152 0.000 1.026 532 S CA 0.954 59.222 58.200 0.114 0.000 0.972 532 S CB -0.054 63.184 63.200 0.063 0.000 0.814 532 S HN 0.343 nan 8.310 nan 0.000 0.477 533 K N 1.014 121.476 120.400 0.103 0.000 2.026 533 K HA 0.031 4.369 4.320 0.031 0.000 0.208 533 K C 1.997 178.679 176.600 0.137 0.000 1.048 533 K CA 1.141 57.492 56.287 0.108 0.000 0.929 533 K CB -0.347 32.191 32.500 0.064 0.000 0.713 533 K HN 0.304 nan 8.250 nan 0.000 0.439 534 I N 0.093 120.732 120.570 0.116 0.000 2.163 534 I HA -0.329 3.860 4.170 0.031 0.000 0.243 534 I C 2.354 178.548 176.117 0.130 0.000 1.085 534 I CA 1.331 62.692 61.300 0.103 0.000 1.347 534 I CB -0.300 37.753 38.000 0.089 0.000 1.044 534 I HN 0.160 nan 8.210 nan 0.000 0.408 535 Y N 0.922 121.251 120.300 0.049 0.000 2.165 535 Y HA -0.362 4.192 4.550 0.007 0.000 0.286 535 Y C 2.748 178.684 175.900 0.060 0.000 1.155 535 Y CA 2.252 60.379 58.100 0.045 0.000 1.164 535 Y CB -0.600 37.886 38.460 0.044 0.000 0.978 535 Y HN 0.236 nan 8.280 nan 0.000 0.513 536 H N -0.425 118.650 119.070 0.008 0.000 2.321 536 H HA -0.161 4.410 4.556 0.025 0.000 0.300 536 H C 2.150 177.423 175.328 -0.092 0.000 1.087 536 H CA 2.478 58.490 56.048 -0.060 0.000 1.319 536 H CB -0.486 29.281 29.762 0.008 0.000 1.379 536 H HN 0.396 nan 8.280 nan 0.000 0.501 537 I N 0.429 120.975 120.570 -0.040 0.000 2.163 537 I HA -0.267 3.922 4.170 0.031 0.000 0.243 537 I C 2.318 178.344 176.117 -0.153 0.000 1.085 537 I CA 1.787 63.034 61.300 -0.088 0.000 1.347 537 I CB -0.285 37.715 38.000 -0.000 0.000 1.044 537 I HN 0.423 nan 8.210 nan 0.000 0.408 538 E N 0.523 120.634 120.200 -0.148 0.000 2.085 538 E HA -0.236 4.133 4.350 0.031 0.000 0.194 538 E C 1.920 178.380 176.600 -0.233 0.000 0.994 538 E CA 1.262 57.563 56.400 -0.164 0.000 0.801 538 E CB -0.173 29.440 29.700 -0.145 0.000 0.743 538 E HN 0.453 nan 8.360 nan 0.000 0.453 539 N N 0.750 119.239 118.700 -0.352 0.000 2.084 539 N HA -0.150 4.608 4.740 0.031 0.000 0.190 539 N C 1.664 177.017 175.510 -0.262 0.000 1.030 539 N CA 0.880 53.732 53.050 -0.329 0.000 0.849 539 N CB -0.146 38.107 38.487 -0.390 0.000 1.012 539 N HN 0.169 nan 8.380 nan 0.000 0.423 540 E N 0.841 120.850 120.200 -0.318 0.000 2.058 540 E HA -0.106 4.263 4.350 0.031 0.000 0.194 540 E C 2.234 178.747 176.600 -0.145 0.000 0.997 540 E CA 0.532 56.789 56.400 -0.239 0.000 0.801 540 E CB -0.290 29.256 29.700 -0.257 0.000 0.746 540 E HN 0.410 nan 8.360 nan 0.000 0.450 541 I N 1.123 121.615 120.570 -0.131 0.000 2.163 541 I HA -0.292 3.896 4.170 0.031 0.000 0.243 541 I C 2.544 178.613 176.117 -0.079 0.000 1.085 541 I CA 1.199 62.447 61.300 -0.087 0.000 1.347 541 I CB -0.358 37.599 38.000 -0.072 0.000 1.044 541 I HN 0.016 nan 8.210 nan 0.000 0.408 542 A N 0.747 123.511 122.820 -0.094 0.000 1.940 542 A HA -0.237 4.102 4.320 0.031 0.000 0.219 542 A C 2.368 179.912 177.584 -0.067 0.000 1.176 542 A CA 1.676 53.667 52.037 -0.077 0.000 0.631 542 A CB -0.602 18.345 19.000 -0.088 0.000 0.814 542 A HN 0.353 nan 8.150 nan 0.000 0.446 543 R N -0.737 119.715 120.500 -0.080 0.000 2.066 543 R HA -0.014 4.345 4.340 0.031 0.000 0.232 543 R C 2.022 178.292 176.300 -0.049 0.000 1.131 543 R CA 1.571 57.633 56.100 -0.063 0.000 0.955 543 R CB -0.492 29.764 30.300 -0.072 0.000 0.851 543 R HN 0.555 nan 8.270 nan 0.000 0.432 544 I N 1.181 121.720 120.570 -0.052 0.000 2.226 544 I HA -0.288 3.901 4.170 0.031 0.000 0.245 544 I C 2.100 178.198 176.117 -0.032 0.000 1.100 544 I CA 1.444 62.720 61.300 -0.039 0.000 1.374 544 I CB -0.162 37.814 38.000 -0.039 0.000 1.057 544 I HN 0.118 nan 8.210 nan 0.000 0.413 545 K N 0.774 121.153 120.400 -0.034 0.000 2.152 545 K HA -0.192 4.147 4.320 0.031 0.000 0.206 545 K C 1.992 178.578 176.600 -0.023 0.000 1.048 545 K CA 1.294 57.565 56.287 -0.027 0.000 0.933 545 K CB -0.077 32.406 32.500 -0.029 0.000 0.721 545 K HN 0.298 nan 8.250 nan 0.000 0.447 546 K N 0.076 120.460 120.400 -0.026 0.000 2.217 546 K HA -0.047 4.292 4.320 0.031 0.000 0.202 546 K C 1.346 177.935 176.600 -0.018 0.000 1.051 546 K CA 0.588 56.862 56.287 -0.021 0.000 0.952 546 K CB 0.158 32.644 32.500 -0.023 0.000 0.736 546 K HN -0.036 nan 8.250 nan 0.000 0.453 547 L N 0.675 121.886 121.223 -0.019 0.000 2.509 547 L HA 0.170 4.529 4.340 0.031 0.000 0.222 547 L C 0.961 177.823 176.870 -0.014 0.000 1.123 547 L CA 0.721 55.551 54.840 -0.016 0.000 0.856 547 L CB -0.416 41.633 42.059 -0.017 0.000 0.985 547 L HN 0.162 nan 8.230 nan 0.000 0.456 548 I N 0.000 120.561 120.570 -0.014 0.000 2.984 548 I HA 0.000 4.189 4.170 0.031 0.000 0.288 548 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 548 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 548 I HN 0.000 nan 8.210 nan 0.000 0.494