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 1sf8_1_A DATA FIRST_RESID 510 DATA SEQUENCE SFIDRVKALL GERVKDVRLT HRLTDTPAIV STDADEXSTQ XAKLFAAAGQ DATA SEQUENCE KVPEVKYIFE LNPDHVLVKR AADTEDEAKF SEWVELLLDQ ALLAERGTLE DATA SEQUENCE DPNLFIRRXN QLLVS 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 510 S HA 0.000 nan 4.470 nan 0.000 0.327 510 S C 0.000 174.669 174.600 0.115 0.000 1.055 510 S CA 0.000 58.242 58.200 0.070 0.000 1.107 510 S CB 0.000 63.236 63.200 0.060 0.000 0.593 511 F N 4.291 124.249 119.950 0.015 0.000 2.026 511 F HA 0.050 4.577 4.527 0.000 0.000 0.296 511 F C 1.869 177.732 175.800 0.105 0.000 1.133 511 F CA 2.247 60.284 58.000 0.061 0.000 1.188 511 F CB -0.708 38.334 39.000 0.070 0.000 0.968 511 F HN 0.695 nan 8.300 nan 0.000 0.476 512 I N 0.403 120.923 120.570 -0.084 0.000 2.151 512 I HA -0.369 3.801 4.170 0.001 0.000 0.243 512 I C 2.177 178.223 176.117 -0.120 0.000 1.080 512 I CA 1.852 63.037 61.300 -0.193 0.000 1.339 512 I CB -0.789 37.191 38.000 -0.033 0.000 1.039 512 I HN 0.198 nan 8.210 nan 0.000 0.409 513 D N 0.488 120.865 120.400 -0.037 0.000 2.117 513 D HA -0.183 4.458 4.640 0.001 0.000 0.197 513 D C 2.240 178.537 176.300 -0.005 0.000 0.987 513 D CA 1.073 55.066 54.000 -0.011 0.000 0.829 513 D CB -0.308 40.495 40.800 0.005 0.000 0.961 513 D HN 0.318 nan 8.370 nan 0.000 0.460 514 R N 0.802 121.296 120.500 -0.010 0.000 2.120 514 R HA -0.099 4.242 4.340 0.001 0.000 0.234 514 R C 2.107 178.505 176.300 0.165 0.000 1.123 514 R CA 0.738 56.851 56.100 0.023 0.000 0.975 514 R CB 0.076 30.323 30.300 -0.090 0.000 0.866 514 R HN 0.029 nan 8.270 nan 0.000 0.446 515 V N 0.742 120.693 119.914 0.061 0.000 2.407 515 V HA -0.150 3.971 4.120 0.001 0.000 0.245 515 V C 2.101 178.231 176.094 0.060 0.000 1.041 515 V CA 1.547 63.885 62.300 0.063 0.000 1.040 515 V CB -0.352 31.369 31.823 -0.170 0.000 0.671 515 V HN 0.295 nan 8.190 nan 0.000 0.455 516 K N 0.678 121.091 120.400 0.022 0.000 2.032 516 K HA -0.196 4.125 4.320 0.001 0.000 0.209 516 K C 2.366 178.991 176.600 0.043 0.000 1.048 516 K CA 1.671 57.979 56.287 0.034 0.000 0.927 516 K CB -0.527 31.984 32.500 0.019 0.000 0.712 516 K HN 0.453 nan 8.250 nan 0.000 0.441 517 A N 1.620 124.468 122.820 0.048 0.000 1.873 517 A HA -0.215 4.105 4.320 0.001 0.000 0.218 517 A C 2.150 179.771 177.584 0.062 0.000 1.193 517 A CA 1.597 53.664 52.037 0.050 0.000 0.629 517 A CB -0.752 18.278 19.000 0.051 0.000 0.826 517 A HN 0.278 nan 8.150 nan 0.000 0.447 518 L N -0.275 121.008 121.223 0.101 0.000 1.989 518 L HA -0.130 4.211 4.340 0.001 0.000 0.211 518 L C 2.251 179.148 176.870 0.045 0.000 1.071 518 L CA 1.938 56.837 54.840 0.099 0.000 0.749 518 L CB -0.472 41.684 42.059 0.162 0.000 0.890 518 L HN 0.415 nan 8.230 nan 0.000 0.431 519 L N -0.998 120.244 121.223 0.032 0.000 2.376 519 L HA 0.123 4.463 4.340 0.001 0.000 0.219 519 L C 1.805 178.675 176.870 -0.000 0.000 1.133 519 L CA 0.412 55.249 54.840 -0.004 0.000 0.816 519 L CB -1.235 40.815 42.059 -0.016 0.000 0.933 519 L HN 0.610 nan 8.230 nan 0.000 0.449 520 G N 1.076 109.885 108.800 0.015 0.000 2.651 520 G HA2 -0.396 3.564 3.960 0.001 0.000 0.315 520 G HA3 -0.396 3.564 3.960 0.001 0.000 0.315 520 G C 0.599 175.502 174.900 0.006 0.000 1.258 520 G CA 0.675 45.781 45.100 0.011 0.000 1.002 520 G HN 0.449 nan 8.290 nan 0.000 0.551 521 E N 0.869 121.069 120.200 -0.001 0.000 2.479 521 E HA 0.131 4.481 4.350 0.001 0.000 0.193 521 E C 2.431 179.025 176.600 -0.011 0.000 1.049 521 E CA -0.058 56.339 56.400 -0.005 0.000 0.870 521 E CB 0.153 29.848 29.700 -0.009 0.000 0.944 521 E HN 0.482 nan 8.360 nan 0.000 0.492 522 R N 0.408 120.898 120.500 -0.016 0.000 2.303 522 R HA -0.030 4.310 4.340 0.001 0.000 0.225 522 R C 0.338 176.629 176.300 -0.015 0.000 1.114 522 R CA 0.540 56.625 56.100 -0.026 0.000 1.007 522 R CB 0.116 30.388 30.300 -0.047 0.000 0.861 522 R HN -0.066 nan 8.270 nan 0.000 0.471 523 V N -0.220 119.695 119.914 0.001 0.000 2.925 523 V HA 0.098 4.218 4.120 0.001 0.000 0.311 523 V C 0.660 176.777 176.094 0.039 0.000 1.104 523 V CA -0.985 61.336 62.300 0.035 0.000 0.954 523 V CB 2.271 34.124 31.823 0.049 0.000 1.022 523 V HN -0.074 nan 8.190 nan 0.000 0.427 524 K N 1.087 121.517 120.400 0.051 0.000 2.103 524 K HA -0.008 4.312 4.320 0.001 0.000 0.204 524 K C 0.258 176.884 176.600 0.044 0.000 1.052 524 K CA 1.687 57.994 56.287 0.033 0.000 0.945 524 K CB 0.237 32.751 32.500 0.023 0.000 0.722 524 K HN 0.796 nan 8.250 nan 0.000 0.443 525 D N -1.806 118.637 120.400 0.072 0.000 2.710 525 D HA 0.229 4.869 4.640 0.001 0.000 0.276 525 D C -1.986 174.373 176.300 0.098 0.000 1.267 525 D CA -0.558 53.482 54.000 0.066 0.000 0.772 525 D CB 2.090 42.920 40.800 0.050 0.000 1.299 525 D HN -0.171 nan 8.370 nan 0.000 0.421 526 V N 2.029 121.982 119.914 0.065 0.000 2.482 526 V HA 0.660 4.780 4.120 0.001 0.000 0.295 526 V C -0.177 175.914 176.094 -0.005 0.000 1.026 526 V CA -0.624 61.705 62.300 0.047 0.000 0.856 526 V CB 1.619 33.465 31.823 0.038 0.000 1.001 526 V HN 0.458 nan 8.190 nan 0.000 0.424 527 R N 3.891 124.373 120.500 -0.030 0.000 2.867 527 R HA 0.775 5.116 4.340 0.001 0.000 0.268 527 R C -1.500 174.777 176.300 -0.038 0.000 1.014 527 R CA -0.974 55.115 56.100 -0.017 0.000 0.946 527 R CB 2.443 32.747 30.300 0.007 0.000 1.208 527 R HN 0.496 nan 8.270 nan 0.000 0.477 528 L N 0.888 122.118 121.223 0.012 0.000 2.287 528 L HA 0.422 4.762 4.340 0.001 0.000 0.287 528 L C -0.103 176.799 176.870 0.053 0.000 1.022 528 L CA -0.463 54.395 54.840 0.030 0.000 0.814 528 L CB 1.962 44.077 42.059 0.093 0.000 1.217 528 L HN 0.589 nan 8.230 nan 0.000 0.420 529 T N -0.064 114.499 114.554 0.015 0.000 2.829 529 T HA 0.318 4.669 4.350 0.001 0.000 0.280 529 T C 0.029 174.747 174.700 0.031 0.000 0.999 529 T CA -0.467 61.663 62.100 0.051 0.000 0.983 529 T CB 0.692 69.570 68.868 0.017 0.000 0.968 529 T HN 0.545 nan 8.240 nan 0.000 0.446 530 H N 2.869 121.940 119.070 0.002 0.000 2.660 530 H HA 0.336 4.893 4.556 0.000 0.000 0.310 530 H C 1.037 176.368 175.328 0.006 0.000 1.080 530 H CA -0.066 55.984 56.048 0.004 0.000 1.145 530 H CB -0.061 29.703 29.762 0.004 0.000 1.432 530 H HN 0.341 nan 8.280 nan 0.000 0.542 531 R N 1.108 121.639 120.500 0.052 0.000 4.860 531 R HA 0.086 4.427 4.340 0.001 0.000 0.191 531 R C -0.427 175.883 176.300 0.017 0.000 1.936 531 R CA -0.280 55.842 56.100 0.037 0.000 1.609 531 R CB -1.053 29.261 30.300 0.023 0.000 1.392 531 R HN 0.288 nan 8.270 nan 0.000 0.844 532 L N 0.518 121.753 121.223 0.020 0.000 2.685 532 L HA -0.204 4.136 4.340 0.001 0.000 0.305 532 L C 0.730 177.612 176.870 0.020 0.000 1.258 532 L CA 1.757 56.603 54.840 0.010 0.000 0.876 532 L CB 0.297 42.370 42.059 0.023 0.000 1.124 532 L HN 0.631 nan 8.230 nan 0.000 0.507 533 T N 0.090 114.662 114.554 0.030 0.000 2.661 533 T HA 0.025 4.375 4.350 0.001 0.000 0.274 533 T C -0.240 174.508 174.700 0.081 0.000 2.041 533 T CA -0.211 61.913 62.100 0.041 0.000 0.941 533 T CB 0.052 68.941 68.868 0.034 0.000 2.190 533 T HN 0.599 nan 8.240 nan 0.000 0.426 534 D N 0.924 121.377 120.400 0.089 0.000 2.333 534 D HA 0.156 4.796 4.640 0.001 0.000 0.208 534 D C 0.413 176.835 176.300 0.204 0.000 0.984 534 D CA 0.730 54.824 54.000 0.156 0.000 0.873 534 D CB 0.029 40.889 40.800 0.100 0.000 0.935 534 D HN 0.506 nan 8.370 nan 0.000 0.521 535 T N 2.971 117.574 114.554 0.083 0.000 2.779 535 T HA 0.103 4.454 4.350 0.001 0.000 0.296 535 T C -1.445 173.184 174.700 -0.119 0.000 0.938 535 T CA -1.075 61.014 62.100 -0.019 0.000 1.119 535 T CB 1.987 70.850 68.868 -0.009 0.000 0.891 535 T HN 0.067 nan 8.240 nan 0.000 0.526 536 P HA 0.239 nan 4.420 nan 0.000 0.235 536 P C -0.038 177.144 177.300 -0.197 0.000 1.177 536 P CA 0.230 63.062 63.100 -0.448 0.000 0.785 536 P CB 0.490 31.727 31.700 -0.772 0.000 0.885 537 A N -0.619 122.128 122.820 -0.120 0.000 2.594 537 A HA 0.751 5.072 4.320 0.001 0.000 0.295 537 A C -1.494 176.079 177.584 -0.019 0.000 1.071 537 A CA -0.606 51.382 52.037 -0.083 0.000 0.685 537 A CB 1.226 20.244 19.000 0.031 0.000 1.285 537 A HN 0.054 nan 8.150 nan 0.000 0.405 538 I N 0.486 121.046 120.570 -0.016 0.000 3.006 538 I HA 0.743 4.913 4.170 0.001 0.000 0.306 538 I C -1.687 174.469 176.117 0.066 0.000 1.250 538 I CA -0.956 60.352 61.300 0.014 0.000 0.996 538 I CB 2.179 40.175 38.000 -0.007 0.000 1.261 538 I HN 0.611 nan 8.210 nan 0.000 0.442 539 V N 4.543 124.468 119.914 0.019 0.000 2.876 539 V HA 0.850 4.970 4.120 0.001 0.000 0.312 539 V C -0.826 175.298 176.094 0.051 0.000 1.085 539 V CA 0.063 62.369 62.300 0.010 0.000 0.945 539 V CB 2.338 33.996 31.823 -0.275 0.000 1.017 539 V HN 0.925 nan 8.190 nan 0.000 0.428 540 S N 2.369 118.188 115.700 0.199 0.000 2.588 540 S HA 0.762 5.232 4.470 0.001 0.000 0.269 540 S C -0.668 174.095 174.600 0.271 0.000 1.157 540 S CA -0.310 58.029 58.200 0.231 0.000 0.824 540 S CB 1.986 65.258 63.200 0.120 0.000 1.126 540 S HN 1.142 nan 8.310 nan 0.000 0.464 541 T N -1.012 113.641 114.554 0.166 0.000 2.918 541 T HA 0.637 4.988 4.350 0.001 0.000 0.286 541 T C -0.942 173.778 174.700 0.034 0.000 1.026 541 T CA -0.705 61.425 62.100 0.051 0.000 1.031 541 T CB 1.116 69.964 68.868 -0.034 0.000 1.046 541 T HN 0.540 nan 8.240 nan 0.000 0.479 542 D N 0.398 120.803 120.400 0.009 0.000 2.339 542 D HA 0.433 5.074 4.640 0.001 0.000 0.245 542 D C 1.596 177.899 176.300 0.004 0.000 1.115 542 D CA 0.130 54.136 54.000 0.010 0.000 0.917 542 D CB 1.433 42.236 40.800 0.004 0.000 1.192 542 D HN 0.757 nan 8.370 nan 0.000 0.428 543 A N 2.637 125.463 122.820 0.009 0.000 1.900 543 A HA -0.239 4.082 4.320 0.001 0.000 0.225 543 A C 0.861 178.447 177.584 0.004 0.000 1.414 543 A CA 1.785 53.827 52.037 0.009 0.000 0.702 543 A CB -0.246 18.759 19.000 0.009 0.000 0.845 543 A HN 0.606 nan 8.150 nan 0.000 0.478 544 D N 0.371 120.770 120.400 -0.001 0.000 2.930 544 D HA 0.386 5.026 4.640 0.001 0.000 0.304 544 D C -0.189 176.103 176.300 -0.014 0.000 1.298 544 D CA 0.051 54.048 54.000 -0.004 0.000 0.949 544 D CB 0.306 41.105 40.800 -0.001 0.000 1.013 544 D HN 0.637 nan 8.370 nan 0.000 0.510 548 T N 0.114 114.679 114.554 0.018 0.000 2.803 548 T HA -0.074 4.276 4.350 0.001 0.000 0.269 548 T C 0.786 175.527 174.700 0.068 0.000 1.052 548 T CA 1.648 63.790 62.100 0.071 0.000 1.136 548 T CB -0.547 68.450 68.868 0.215 0.000 0.864 548 T HN 0.666 nan 8.240 nan 0.000 0.467 552 K N -0.089 120.382 120.400 0.119 0.000 2.217 552 K HA 0.095 4.416 4.320 0.001 0.000 0.202 552 K C 1.680 178.342 176.600 0.104 0.000 1.051 552 K CA 1.282 57.627 56.287 0.096 0.000 0.952 552 K CB -0.104 32.434 32.500 0.065 0.000 0.736 552 K HN 0.354 nan 8.250 nan 0.000 0.453 553 L N 0.216 121.513 121.223 0.124 0.000 2.093 553 L HA -0.099 4.242 4.340 0.001 0.000 0.208 553 L C 1.681 178.550 176.870 -0.002 0.000 1.085 553 L CA 1.598 56.463 54.840 0.041 0.000 0.755 553 L CB -0.273 41.789 42.059 0.006 0.000 0.904 553 L HN 0.023 nan 8.230 nan 0.000 0.435 554 F N -0.659 119.287 119.950 -0.006 0.000 2.146 554 F HA -0.130 4.397 4.527 0.000 0.000 0.298 554 F C 2.481 178.277 175.800 -0.006 0.000 1.096 554 F CA 1.265 59.261 58.000 -0.007 0.000 1.275 554 F CB -1.082 37.911 39.000 -0.011 0.000 1.008 554 F HN 0.138 nan 8.300 nan 0.000 0.480 555 A N -0.017 122.913 122.820 0.183 0.000 1.902 555 A HA -0.090 4.230 4.320 0.001 0.000 0.217 555 A C 2.321 179.936 177.584 0.051 0.000 1.181 555 A CA 1.702 53.797 52.037 0.097 0.000 0.623 555 A CB -1.338 17.706 19.000 0.074 0.000 0.818 555 A HN 0.288 nan 8.150 nan 0.000 0.443 556 A N -0.982 121.860 122.820 0.035 0.000 2.172 556 A HA 0.343 4.663 4.320 0.001 0.000 0.216 556 A C 1.879 179.453 177.584 -0.016 0.000 1.154 556 A CA 1.520 53.561 52.037 0.007 0.000 0.701 556 A CB -0.509 18.491 19.000 0.001 0.000 0.789 556 A HN 1.103 nan 8.150 nan 0.000 0.465 557 A N -2.235 120.567 122.820 -0.029 0.000 2.470 557 A HA 0.477 4.797 4.320 0.001 0.000 0.251 557 A C 1.571 179.140 177.584 -0.025 0.000 1.245 557 A CA 0.919 52.922 52.037 -0.057 0.000 0.932 557 A CB -0.547 18.369 19.000 -0.140 0.000 1.037 557 A HN 1.717 nan 8.150 nan 0.000 0.522 558 G N -0.960 107.843 108.800 0.006 0.000 2.179 558 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 558 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 558 G C 0.117 175.041 174.900 0.040 0.000 0.977 558 G CA 0.386 45.497 45.100 0.018 0.000 0.641 558 G HN 0.498 nan 8.290 nan 0.000 0.533 559 Q N 0.316 120.160 119.800 0.072 0.000 2.221 559 Q HA 0.489 4.830 4.340 0.001 0.000 0.242 559 Q C 0.577 176.659 176.000 0.137 0.000 0.940 559 Q CA -0.315 55.566 55.803 0.130 0.000 0.896 559 Q CB 0.905 29.795 28.738 0.253 0.000 1.226 559 Q HN 0.443 nan 8.270 nan 0.000 0.463 560 K N 0.350 120.812 120.400 0.103 0.000 2.295 560 K HA 0.219 4.539 4.320 0.001 0.000 0.270 560 K C -0.398 176.225 176.600 0.040 0.000 1.011 560 K CA -0.382 55.938 56.287 0.055 0.000 0.953 560 K CB 0.701 33.212 32.500 0.019 0.000 0.956 560 K HN 0.271 nan 8.250 nan 0.000 0.477 561 V N 5.061 124.979 119.914 0.006 0.000 2.446 561 V HA 0.046 4.166 4.120 0.001 0.000 0.276 561 V C -1.895 174.112 176.094 -0.146 0.000 1.030 561 V CA -1.316 60.955 62.300 -0.047 0.000 1.033 561 V CB 0.076 31.888 31.823 -0.017 0.000 0.993 561 V HN 0.678 nan 8.190 nan 0.000 0.477 562 P HA 0.109 nan 4.420 nan 0.000 0.269 562 P C 0.043 177.212 177.300 -0.218 0.000 1.209 562 P CA -0.313 62.595 63.100 -0.320 0.000 0.776 562 P CB 0.479 31.848 31.700 -0.552 0.000 0.876 563 E N 1.401 121.498 120.200 -0.172 0.000 2.414 563 E HA 0.104 4.455 4.350 0.001 0.000 0.263 563 E C -1.087 175.403 176.600 -0.182 0.000 1.000 563 E CA -0.169 56.144 56.400 -0.145 0.000 0.914 563 E CB 0.364 29.996 29.700 -0.114 0.000 0.948 563 E HN 0.085 nan 8.360 nan 0.000 0.444 564 V N 6.235 126.021 119.914 -0.212 0.000 2.378 564 V HA 0.195 4.315 4.120 0.001 0.000 0.288 564 V C -0.117 175.748 176.094 -0.382 0.000 1.016 564 V CA -0.810 61.283 62.300 -0.345 0.000 0.840 564 V CB 1.494 33.019 31.823 -0.496 0.000 0.994 564 V HN 0.583 nan 8.190 nan 0.000 0.431 565 K N 5.120 125.342 120.400 -0.297 0.000 2.273 565 K HA 0.373 4.694 4.320 0.001 0.000 0.287 565 K C -0.740 175.739 176.600 -0.202 0.000 1.089 565 K CA -0.055 56.121 56.287 -0.186 0.000 0.909 565 K CB 0.721 33.159 32.500 -0.103 0.000 1.123 565 K HN 0.558 nan 8.250 nan 0.000 0.473 566 Y N 1.746 122.036 120.300 -0.016 0.000 2.316 566 Y HA 0.294 4.844 4.550 0.001 0.000 0.324 566 Y C 0.983 176.904 175.900 0.034 0.000 1.267 566 Y CA -0.679 57.424 58.100 0.004 0.000 1.311 566 Y CB 1.124 39.580 38.460 -0.006 0.000 1.267 566 Y HN 0.318 nan 8.280 nan 0.000 0.516 567 I N 3.304 124.036 120.570 0.270 0.000 2.330 567 I HA 0.081 4.252 4.170 0.001 0.000 0.289 567 I C -0.932 175.336 176.117 0.252 0.000 1.001 567 I CA -0.516 60.901 61.300 0.194 0.000 1.193 567 I CB 0.651 38.728 38.000 0.128 0.000 1.345 567 I HN 0.381 nan 8.210 nan 0.000 0.461 568 F N 7.108 127.081 119.950 0.039 0.000 2.413 568 F HA 0.339 4.867 4.527 0.001 0.000 0.359 568 F C 0.148 175.949 175.800 0.002 0.000 1.122 568 F CA -0.758 57.244 58.000 0.003 0.000 1.160 568 F CB 0.360 39.353 39.000 -0.012 0.000 1.146 568 F HN 0.422 nan 8.300 nan 0.000 0.514 569 E N 6.880 126.968 120.200 -0.186 0.000 2.176 569 E HA 0.439 4.790 4.350 0.001 0.000 0.267 569 E C -1.134 175.236 176.600 -0.383 0.000 0.893 569 E CA -0.718 55.537 56.400 -0.241 0.000 0.761 569 E CB 2.200 31.852 29.700 -0.080 0.000 1.133 569 E HN 0.530 nan 8.360 nan 0.000 0.409 570 L N 2.597 123.611 121.223 -0.348 0.000 2.325 570 L HA 0.362 4.702 4.340 0.001 0.000 0.278 570 L C 0.080 176.876 176.870 -0.123 0.000 1.023 570 L CA -1.019 53.665 54.840 -0.260 0.000 0.811 570 L CB 1.126 43.073 42.059 -0.187 0.000 1.249 570 L HN 0.413 nan 8.230 nan 0.000 0.431 571 N N 3.331 121.962 118.700 -0.114 0.000 2.469 571 N HA 0.217 4.957 4.740 0.001 0.000 0.239 571 N C -2.051 173.388 175.510 -0.119 0.000 1.053 571 N CA -2.087 50.891 53.050 -0.121 0.000 0.937 571 N CB 1.370 39.814 38.487 -0.071 0.000 1.163 571 N HN 0.229 nan 8.380 nan 0.000 0.509 572 P HA -0.015 nan 4.420 nan 0.000 0.222 572 P C 0.111 177.317 177.300 -0.157 0.000 1.147 572 P CA 0.879 63.885 63.100 -0.158 0.000 0.790 572 P CB 0.400 32.027 31.700 -0.123 0.000 0.780 573 D N -2.700 117.582 120.400 -0.197 0.000 2.363 573 D HA -0.072 4.569 4.640 0.001 0.000 0.220 573 D C 0.687 176.935 176.300 -0.087 0.000 0.994 573 D CA 0.676 54.600 54.000 -0.127 0.000 0.890 573 D CB -0.489 40.236 40.800 -0.125 0.000 0.906 573 D HN 0.293 nan 8.370 nan 0.000 0.530 574 H N 0.999 119.987 119.070 -0.137 0.000 2.582 574 H HA 0.080 4.636 4.556 0.001 0.000 0.345 574 H C 1.359 176.606 175.328 -0.134 0.000 1.104 574 H CA -0.301 55.678 56.048 -0.114 0.000 1.390 574 H CB 1.720 31.423 29.762 -0.099 0.000 1.461 574 H HN -0.269 nan 8.280 nan 0.000 0.551 575 V N 5.634 125.354 119.914 -0.323 0.000 2.332 575 V HA -0.289 3.831 4.120 0.001 0.000 0.248 575 V C 2.638 178.689 176.094 -0.073 0.000 1.055 575 V CA 1.652 63.841 62.300 -0.184 0.000 1.038 575 V CB -0.464 31.214 31.823 -0.241 0.000 0.651 575 V HN 0.703 nan 8.190 nan 0.000 0.450 576 L N -0.744 120.599 121.223 0.200 0.000 2.141 576 L HA -0.104 4.237 4.340 0.001 0.000 0.209 576 L C 2.381 179.124 176.870 -0.212 0.000 1.094 576 L CA 0.898 55.683 54.840 -0.093 0.000 0.763 576 L CB -0.491 41.553 42.059 -0.024 0.000 0.908 576 L HN 0.218 nan 8.230 nan 0.000 0.437 577 V N -0.247 119.620 119.914 -0.078 0.000 2.453 577 V HA -0.221 3.900 4.120 0.001 0.000 0.247 577 V C 2.404 178.318 176.094 -0.301 0.000 1.048 577 V CA 1.491 63.706 62.300 -0.143 0.000 1.049 577 V CB -0.418 31.357 31.823 -0.079 0.000 0.672 577 V HN 0.382 nan 8.190 nan 0.000 0.457 578 K N -0.025 120.227 120.400 -0.245 0.000 2.057 578 K HA -0.195 4.125 4.320 0.001 0.000 0.207 578 K C 2.394 178.825 176.600 -0.283 0.000 1.049 578 K CA 1.552 57.675 56.287 -0.273 0.000 0.931 578 K CB -0.230 32.158 32.500 -0.187 0.000 0.714 578 K HN 0.304 nan 8.250 nan 0.000 0.440 579 R N 0.896 121.214 120.500 -0.305 0.000 2.070 579 R HA -0.162 4.179 4.340 0.001 0.000 0.233 579 R C 2.255 178.340 176.300 -0.358 0.000 1.137 579 R CA 1.549 57.438 56.100 -0.351 0.000 0.945 579 R CB -0.328 29.653 30.300 -0.531 0.000 0.845 579 R HN 0.185 nan 8.270 nan 0.000 0.430 580 A N 0.951 123.500 122.820 -0.452 0.000 1.873 580 A HA -0.219 4.101 4.320 0.001 0.000 0.218 580 A C 2.432 180.113 177.584 0.162 0.000 1.193 580 A CA 2.177 54.120 52.037 -0.156 0.000 0.629 580 A CB -1.121 17.879 19.000 0.000 0.000 0.826 580 A HN 0.598 nan 8.150 nan 0.000 0.447 581 A N -0.882 121.834 122.820 -0.173 0.000 1.940 581 A HA -0.204 4.117 4.320 0.001 0.000 0.219 581 A C 1.802 179.354 177.584 -0.053 0.000 1.176 581 A CA 1.819 53.707 52.037 -0.248 0.000 0.631 581 A CB -0.535 17.950 19.000 -0.860 0.000 0.814 581 A HN 0.536 nan 8.150 nan 0.000 0.446 582 D N -0.507 119.843 120.400 -0.083 0.000 2.363 582 D HA -0.003 4.638 4.640 0.001 0.000 0.220 582 D C -0.083 176.232 176.300 0.026 0.000 0.994 582 D CA 0.504 54.479 54.000 -0.042 0.000 0.890 582 D CB -0.035 40.722 40.800 -0.071 0.000 0.906 582 D HN 0.250 nan 8.370 nan 0.000 0.530 583 T N 0.897 115.515 114.554 0.108 0.000 2.779 583 T HA 0.059 4.410 4.350 0.001 0.000 0.296 583 T C 1.268 176.047 174.700 0.131 0.000 0.938 583 T CA 0.021 62.230 62.100 0.182 0.000 1.119 583 T CB 1.741 70.830 68.868 0.369 0.000 0.891 583 T HN 0.054 nan 8.240 nan 0.000 0.526 584 E N 1.783 122.035 120.200 0.086 0.000 2.060 584 E HA -0.043 4.308 4.350 0.001 0.000 0.189 584 E C 0.666 177.301 176.600 0.058 0.000 0.974 584 E CA 0.182 56.605 56.400 0.038 0.000 0.808 584 E CB 0.156 29.872 29.700 0.028 0.000 0.768 584 E HN 0.668 nan 8.360 nan 0.000 0.453 585 D N 0.882 121.342 120.400 0.100 0.000 2.506 585 D HA -0.105 4.535 4.640 0.001 0.000 0.234 585 D C 0.761 177.154 176.300 0.154 0.000 1.143 585 D CA 0.614 54.679 54.000 0.108 0.000 0.871 585 D CB 0.794 41.662 40.800 0.112 0.000 1.190 585 D HN 0.027 nan 8.370 nan 0.000 0.459 586 E N 2.372 122.648 120.200 0.126 0.000 2.051 586 E HA -0.110 4.240 4.350 0.001 0.000 0.189 586 E C 1.945 178.668 176.600 0.206 0.000 0.979 586 E CA 0.924 57.426 56.400 0.170 0.000 0.803 586 E CB -0.215 29.549 29.700 0.108 0.000 0.761 586 E HN 0.596 nan 8.360 nan 0.000 0.451 587 A N 1.898 124.794 122.820 0.127 0.000 1.908 587 A HA -0.246 4.074 4.320 0.001 0.000 0.218 587 A C 2.124 179.756 177.584 0.081 0.000 1.181 587 A CA 1.892 53.980 52.037 0.086 0.000 0.627 587 A CB -0.341 18.686 19.000 0.045 0.000 0.818 587 A HN -0.002 nan 8.150 nan 0.000 0.445 588 K N -0.821 119.649 120.400 0.116 0.000 2.001 588 K HA -0.103 4.217 4.320 0.001 0.000 0.208 588 K C 1.613 178.345 176.600 0.222 0.000 1.048 588 K CA 1.627 57.978 56.287 0.106 0.000 0.932 588 K CB -0.683 31.926 32.500 0.182 0.000 0.715 588 K HN 0.366 nan 8.250 nan 0.000 0.437 589 F N 0.689 120.760 119.950 0.202 0.000 2.192 589 F HA -0.219 4.309 4.527 0.000 0.000 0.301 589 F C 2.281 178.220 175.800 0.231 0.000 1.079 589 F CA 1.856 60.024 58.000 0.280 0.000 1.303 589 F CB -0.773 38.352 39.000 0.208 0.000 1.024 589 F HN 0.114 nan 8.300 nan 0.000 0.494 590 S N -0.197 115.555 115.700 0.086 0.000 2.357 590 S HA -0.162 4.308 4.470 0.001 0.000 0.221 590 S C 1.956 176.497 174.600 -0.098 0.000 1.031 590 S CA 1.331 59.501 58.200 -0.050 0.000 0.982 590 S CB -0.403 62.821 63.200 0.040 0.000 0.853 590 S HN 0.598 nan 8.310 nan 0.000 0.458 591 E N -0.234 119.892 120.200 -0.124 0.000 2.097 591 E HA -0.215 4.135 4.350 0.001 0.000 0.196 591 E C 1.766 178.218 176.600 -0.247 0.000 1.000 591 E CA 1.585 57.845 56.400 -0.233 0.000 0.804 591 E CB -0.271 29.200 29.700 -0.382 0.000 0.740 591 E HN 0.693 nan 8.360 nan 0.000 0.454 592 W N 0.540 121.808 121.300 -0.053 0.000 2.380 592 W HA -0.179 4.482 4.660 0.001 0.000 0.317 592 W C 2.434 178.919 176.519 -0.056 0.000 1.196 592 W CA 0.433 57.754 57.345 -0.040 0.000 1.307 592 W CB -0.651 28.794 29.460 -0.025 0.000 1.157 592 W HN -0.127 nan 8.180 nan 0.000 0.483 593 V N 0.729 120.671 119.914 0.046 0.000 2.282 593 V HA -0.326 3.795 4.120 0.001 0.000 0.249 593 V C 2.277 178.387 176.094 0.025 0.000 1.057 593 V CA 2.058 64.366 62.300 0.015 0.000 1.032 593 V CB -0.928 30.769 31.823 -0.210 0.000 0.645 593 V HN 0.162 nan 8.190 nan 0.000 0.447 594 E N -0.248 119.931 120.200 -0.036 0.000 2.085 594 E HA -0.247 4.103 4.350 0.001 0.000 0.194 594 E C 2.137 178.753 176.600 0.027 0.000 0.994 594 E CA 1.404 57.778 56.400 -0.043 0.000 0.801 594 E CB -0.482 29.189 29.700 -0.048 0.000 0.743 594 E HN 0.508 nan 8.360 nan 0.000 0.453 595 L N 0.706 121.977 121.223 0.081 0.000 2.083 595 L HA -0.125 4.216 4.340 0.001 0.000 0.209 595 L C 2.263 179.282 176.870 0.249 0.000 1.083 595 L CA 1.258 56.212 54.840 0.191 0.000 0.752 595 L CB -0.278 41.853 42.059 0.119 0.000 0.899 595 L HN 0.049 nan 8.230 nan 0.000 0.433 596 L N -1.596 119.766 121.223 0.231 0.000 2.109 596 L HA -0.156 4.184 4.340 0.001 0.000 0.207 596 L C 2.396 179.396 176.870 0.218 0.000 1.086 596 L CA 0.683 55.681 54.840 0.263 0.000 0.760 596 L CB -0.588 41.678 42.059 0.345 0.000 0.910 596 L HN 0.325 nan 8.230 nan 0.000 0.437 597 L N 0.082 121.317 121.223 0.019 0.000 1.994 597 L HA -0.216 4.124 4.340 0.001 0.000 0.208 597 L C 2.053 178.769 176.870 -0.257 0.000 1.071 597 L CA 1.920 56.528 54.840 -0.386 0.000 0.745 597 L CB -0.676 40.983 42.059 -0.667 0.000 0.892 597 L HN 0.196 nan 8.230 nan 0.000 0.431 598 D N -0.862 119.410 120.400 -0.213 0.000 2.182 598 D HA -0.241 4.400 4.640 0.001 0.000 0.201 598 D C 2.059 178.047 176.300 -0.520 0.000 0.986 598 D CA 1.155 54.915 54.000 -0.399 0.000 0.847 598 D CB -0.062 40.438 40.800 -0.499 0.000 0.942 598 D HN 0.555 nan 8.370 nan 0.000 0.467 599 Q N 0.191 119.845 119.800 -0.242 0.000 2.020 599 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 599 Q C 2.126 178.063 176.000 -0.105 0.000 0.982 599 Q CA 1.502 57.248 55.803 -0.094 0.000 0.838 599 Q CB -0.032 28.787 28.738 0.135 0.000 0.899 599 Q HN 0.218 nan 8.270 nan 0.000 0.423 600 A N 0.708 123.494 122.820 -0.056 0.000 1.877 600 A HA -0.183 4.138 4.320 0.001 0.000 0.216 600 A C 2.063 179.538 177.584 -0.181 0.000 1.186 600 A CA 1.264 53.267 52.037 -0.056 0.000 0.620 600 A CB -0.826 18.218 19.000 0.074 0.000 0.822 600 A HN 0.432 nan 8.150 nan 0.000 0.443 601 L N -1.065 119.998 121.223 -0.267 0.000 2.042 601 L HA -0.189 4.151 4.340 0.001 0.000 0.210 601 L C 2.556 179.274 176.870 -0.253 0.000 1.076 601 L CA 1.295 55.937 54.840 -0.330 0.000 0.749 601 L CB -0.565 41.298 42.059 -0.325 0.000 0.893 601 L HN 0.487 nan 8.230 nan 0.000 0.432 602 L N 0.180 121.239 121.223 -0.274 0.000 2.131 602 L HA -0.149 4.191 4.340 0.001 0.000 0.210 602 L C 2.505 179.302 176.870 -0.123 0.000 1.092 602 L CA 1.988 56.699 54.840 -0.216 0.000 0.759 602 L CB -0.710 41.180 42.059 -0.281 0.000 0.903 602 L HN 0.145 nan 8.230 nan 0.000 0.435 603 A N -0.941 121.813 122.820 -0.110 0.000 1.929 603 A HA -0.157 4.164 4.320 0.001 0.000 0.216 603 A C 2.228 179.775 177.584 -0.061 0.000 1.176 603 A CA 1.337 53.337 52.037 -0.062 0.000 0.628 603 A CB -0.545 18.428 19.000 -0.045 0.000 0.816 603 A HN 0.511 nan 8.150 nan 0.000 0.444 604 E N 0.872 121.011 120.200 -0.102 0.000 2.028 604 E HA -0.155 4.195 4.350 0.001 0.000 0.191 604 E C 2.012 178.591 176.600 -0.036 0.000 0.988 604 E CA 1.763 58.112 56.400 -0.086 0.000 0.799 604 E CB -0.146 29.430 29.700 -0.206 0.000 0.755 604 E HN 0.656 nan 8.360 nan 0.000 0.447 605 R N -1.524 118.946 120.500 -0.052 0.000 2.397 605 R HA 0.340 4.680 4.340 0.001 0.000 0.241 605 R C 1.250 177.539 176.300 -0.017 0.000 0.914 605 R CA 0.527 56.622 56.100 -0.009 0.000 1.071 605 R CB 0.213 30.520 30.300 0.012 0.000 1.116 605 R HN 0.213 nan 8.270 nan 0.000 0.524 606 G N 1.185 109.964 108.800 -0.034 0.000 2.180 606 G HA2 -0.301 3.659 3.960 0.001 0.000 0.263 606 G HA3 -0.301 3.659 3.960 0.001 0.000 0.263 606 G C -0.029 174.854 174.900 -0.027 0.000 0.989 606 G CA 1.230 46.315 45.100 -0.025 0.000 0.692 606 G HN 0.462 nan 8.290 nan 0.000 0.526 607 T N -0.755 113.773 114.554 -0.044 0.000 2.868 607 T HA 0.685 5.036 4.350 0.001 0.000 0.306 607 T C -0.602 174.053 174.700 -0.076 0.000 1.224 607 T CA -0.625 61.450 62.100 -0.042 0.000 1.012 607 T CB 2.401 71.258 68.868 -0.018 0.000 1.221 607 T HN 0.368 nan 8.240 nan 0.000 0.499 608 L N 1.009 122.190 121.223 -0.071 0.000 2.371 608 L HA 0.495 4.836 4.340 0.001 0.000 0.262 608 L C 1.379 178.217 176.870 -0.052 0.000 1.006 608 L CA -0.802 53.980 54.840 -0.098 0.000 0.818 608 L CB 2.483 44.453 42.059 -0.147 0.000 1.354 608 L HN 0.786 nan 8.230 nan 0.000 0.415 609 E N 0.437 120.605 120.200 -0.053 0.000 2.047 609 E HA -0.177 4.173 4.350 0.001 0.000 0.191 609 E C 0.107 176.696 176.600 -0.018 0.000 0.987 609 E CA 1.302 57.684 56.400 -0.030 0.000 0.799 609 E CB 0.366 30.047 29.700 -0.031 0.000 0.752 609 E HN 0.461 nan 8.360 nan 0.000 0.449 610 D N -1.050 119.340 120.400 -0.017 0.000 2.456 610 D HA 0.169 4.809 4.640 0.001 0.000 0.287 610 D C -2.128 174.195 176.300 0.037 0.000 1.186 610 D CA -2.207 51.797 54.000 0.007 0.000 0.916 610 D CB 1.012 41.816 40.800 0.006 0.000 1.029 610 D HN -0.060 nan 8.370 nan 0.000 0.498 611 P HA -0.147 nan 4.420 nan 0.000 0.216 611 P C 1.240 178.617 177.300 0.128 0.000 1.157 611 P CA 1.033 64.189 63.100 0.094 0.000 0.880 611 P CB 0.351 32.088 31.700 0.061 0.000 0.791 612 N N -0.858 117.883 118.700 0.069 0.000 2.223 612 N HA -0.129 4.611 4.740 0.001 0.000 0.185 612 N C 1.635 177.172 175.510 0.046 0.000 1.016 612 N CA 0.780 53.858 53.050 0.046 0.000 0.863 612 N CB -0.567 37.934 38.487 0.022 0.000 0.983 612 N HN 0.106 nan 8.380 nan 0.000 0.429 613 L N 0.479 121.739 121.223 0.061 0.000 2.093 613 L HA -0.035 4.305 4.340 0.001 0.000 0.208 613 L C 2.008 178.933 176.870 0.093 0.000 1.085 613 L CA 1.242 56.113 54.840 0.051 0.000 0.755 613 L CB -0.817 41.267 42.059 0.041 0.000 0.904 613 L HN -0.050 nan 8.230 nan 0.000 0.435 614 F N 0.496 120.421 119.950 -0.041 0.000 2.075 614 F HA -0.199 4.328 4.527 0.000 0.000 0.297 614 F C 2.252 178.028 175.800 -0.040 0.000 1.113 614 F CA 1.878 59.852 58.000 -0.043 0.000 1.218 614 F CB -0.511 38.467 39.000 -0.036 0.000 0.984 614 F HN 0.076 nan 8.300 nan 0.000 0.472 615 I N -0.238 120.273 120.570 -0.099 0.000 2.361 615 I HA -0.297 3.874 4.170 0.001 0.000 0.251 615 I C 2.685 178.703 176.117 -0.166 0.000 1.133 615 I CA 1.269 62.447 61.300 -0.202 0.000 1.413 615 I CB -0.528 37.428 38.000 -0.072 0.000 1.073 615 I HN 0.130 nan 8.210 nan 0.000 0.424 616 R N 1.126 121.569 120.500 -0.095 0.000 2.066 616 R HA -0.089 4.251 4.340 0.001 0.000 0.232 616 R C 1.381 177.613 176.300 -0.113 0.000 1.131 616 R CA 0.709 56.759 56.100 -0.083 0.000 0.955 616 R CB 0.014 30.286 30.300 -0.046 0.000 0.851 616 R HN 0.394 nan 8.270 nan 0.000 0.432 620 Q N 1.634 121.359 119.800 -0.125 0.000 2.079 620 Q HA 0.201 4.542 4.340 0.001 0.000 0.200 620 Q C 1.742 177.663 176.000 -0.133 0.000 0.974 620 Q CA 1.414 57.147 55.803 -0.116 0.000 0.840 620 Q CB -0.218 28.446 28.738 -0.124 0.000 0.898 620 Q HN 0.467 nan 8.270 nan 0.000 0.430 621 L N -0.413 120.695 121.223 -0.191 0.000 2.395 621 L HA -0.017 4.324 4.340 0.001 0.000 0.218 621 L C 1.936 178.758 176.870 -0.080 0.000 1.130 621 L CA 0.329 55.041 54.840 -0.213 0.000 0.826 621 L CB -0.141 41.656 42.059 -0.436 0.000 0.941 621 L HN 0.231 nan 8.230 nan 0.000 0.451 622 L N -1.418 119.764 121.223 -0.069 0.000 2.313 622 L HA -0.068 4.272 4.340 0.001 0.000 0.214 622 L C 2.006 178.866 176.870 -0.016 0.000 1.119 622 L CA 0.324 55.149 54.840 -0.025 0.000 0.809 622 L CB 0.081 42.117 42.059 -0.038 0.000 0.933 622 L HN 0.064 nan 8.230 nan 0.000 0.449 623 V N -1.695 118.202 119.914 -0.029 0.000 3.263 623 V HA 0.020 4.140 4.120 0.001 0.000 0.248 623 V C 1.445 177.533 176.094 -0.011 0.000 1.145 623 V CA 0.574 62.862 62.300 -0.019 0.000 1.107 623 V CB 0.382 32.188 31.823 -0.027 0.000 0.797 623 V HN 0.440 nan 8.190 nan 0.000 0.467 624 S N 0.000 115.690 115.700 -0.016 0.000 2.498 624 S HA 0.000 4.470 4.470 0.001 0.000 0.327 624 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 624 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 624 S HN 0.000 nan 8.310 nan 0.000 0.517