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_C DATA FIRST_RESID 505 DATA SEQUENCE HHHHGSFIDR VKALLGERVK DVRLTHRLTD TPAIVSTDAD EXSTQXAKLF DATA SEQUENCE AAAGQKVPEV KYIFELNPDH VLVKRAADTE DEAKFSEWVE LLLDQALLAE DATA SEQUENCE RGTLEDPNLF IRRXNQLLVS 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 505 H HA 0.000 nan 4.556 nan 0.000 0.296 505 H C 0.000 175.357 175.328 0.048 0.000 0.993 505 H CA 0.000 56.020 56.048 -0.047 0.000 1.023 505 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 506 H N 0.955 120.030 119.070 0.008 0.000 2.610 506 H HA 0.428 4.983 4.556 -0.000 0.000 0.336 506 H C -0.095 175.348 175.328 0.192 0.000 1.087 506 H CA 0.213 56.332 56.048 0.118 0.000 1.405 506 H CB 0.694 30.526 29.762 0.118 0.000 1.460 506 H HN 0.546 nan 8.280 nan 0.000 0.538 507 H N 1.172 120.391 119.070 0.249 0.000 3.094 507 H HA 0.312 4.868 4.556 -0.000 0.000 0.335 507 H C -1.039 174.473 175.328 0.306 0.000 1.254 507 H CA -1.034 55.148 56.048 0.224 0.000 1.240 507 H CB 1.778 31.583 29.762 0.071 0.000 1.936 507 H HN 0.789 nan 8.280 nan 0.000 0.536 508 H N 1.423 120.536 119.070 0.073 0.000 3.720 508 H HA 0.752 5.308 4.556 -0.000 0.000 0.324 508 H C -0.295 175.060 175.328 0.045 0.000 1.542 508 H CA -0.450 55.607 56.048 0.016 0.000 1.173 508 H CB 0.924 30.703 29.762 0.029 0.000 1.691 508 H HN 1.283 nan 8.280 nan 0.000 0.825 509 G N -0.552 108.257 108.800 0.015 0.000 2.356 509 G HA2 0.120 4.080 3.960 -0.000 0.000 0.266 509 G HA3 0.120 4.080 3.960 -0.000 0.000 0.266 509 G C -0.093 174.866 174.900 0.098 0.000 1.312 509 G CA 0.273 45.355 45.100 -0.031 0.000 0.922 509 G HN 0.791 nan 8.290 nan 0.000 0.480 510 S N -0.986 114.762 115.700 0.081 0.000 2.593 510 S HA 0.146 4.616 4.470 -0.000 0.000 0.217 510 S C 1.884 176.551 174.600 0.112 0.000 0.966 510 S CA 1.165 59.411 58.200 0.076 0.000 0.914 510 S CB -0.511 62.713 63.200 0.041 0.000 0.776 510 S HN 0.978 nan 8.310 nan 0.000 0.523 511 F N 3.009 122.975 119.950 0.026 0.000 2.091 511 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 511 F C 1.433 177.296 175.800 0.106 0.000 1.103 511 F CA 1.671 59.711 58.000 0.066 0.000 1.228 511 F CB -0.653 38.376 39.000 0.048 0.000 0.984 511 F HN 0.286 nan 8.300 nan 0.000 0.477 512 I N 0.187 120.614 120.570 -0.239 0.000 2.850 512 I HA -0.238 3.932 4.170 -0.000 0.000 0.266 512 I C 1.631 177.651 176.117 -0.161 0.000 1.257 512 I CA 1.185 62.298 61.300 -0.311 0.000 1.465 512 I CB -0.619 37.318 38.000 -0.105 0.000 1.091 512 I HN 0.239 nan 8.210 nan 0.000 0.467 513 D N 1.090 121.445 120.400 -0.075 0.000 2.490 513 D HA -0.022 4.617 4.640 -0.000 0.000 0.244 513 D C 2.137 178.441 176.300 0.006 0.000 0.979 513 D CA 0.500 54.488 54.000 -0.020 0.000 0.924 513 D CB -0.015 40.790 40.800 0.007 0.000 1.075 513 D HN 0.409 nan 8.370 nan 0.000 0.488 514 R N 1.043 121.559 120.500 0.027 0.000 2.303 514 R HA -0.027 4.313 4.340 -0.000 0.000 0.225 514 R C 1.676 178.119 176.300 0.239 0.000 1.114 514 R CA 0.788 56.928 56.100 0.068 0.000 1.007 514 R CB -0.352 29.934 30.300 -0.024 0.000 0.861 514 R HN 0.022 nan 8.270 nan 0.000 0.471 515 V N 0.944 120.948 119.914 0.150 0.000 2.685 515 V HA -0.048 4.072 4.120 -0.000 0.000 0.244 515 V C 2.074 178.211 176.094 0.072 0.000 1.054 515 V CA 1.210 63.597 62.300 0.146 0.000 1.076 515 V CB -0.129 31.657 31.823 -0.061 0.000 0.725 515 V HN 0.288 nan 8.190 nan 0.000 0.467 516 K N 1.087 121.506 120.400 0.032 0.000 2.009 516 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 516 K C 2.264 178.882 176.600 0.031 0.000 1.049 516 K CA 1.705 58.007 56.287 0.024 0.000 0.929 516 K CB -0.465 32.041 32.500 0.011 0.000 0.714 516 K HN 0.432 nan 8.250 nan 0.000 0.440 517 A N 1.366 124.210 122.820 0.041 0.000 2.015 517 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 517 A C 2.055 179.670 177.584 0.051 0.000 1.163 517 A CA 0.964 53.024 52.037 0.039 0.000 0.646 517 A CB -0.366 18.656 19.000 0.037 0.000 0.806 517 A HN 0.226 nan 8.150 nan 0.000 0.448 518 L N -0.356 120.917 121.223 0.085 0.000 2.023 518 L HA -0.016 4.323 4.340 -0.000 0.000 0.205 518 L C 2.208 179.094 176.870 0.027 0.000 1.073 518 L CA 1.702 56.597 54.840 0.092 0.000 0.745 518 L CB -0.567 41.600 42.059 0.181 0.000 0.900 518 L HN 0.381 nan 8.230 nan 0.000 0.435 519 L N -1.010 120.211 121.223 -0.002 0.000 2.109 519 L HA 0.163 4.503 4.340 -0.000 0.000 0.207 519 L C 1.870 178.724 176.870 -0.026 0.000 1.086 519 L CA 0.624 55.436 54.840 -0.046 0.000 0.760 519 L CB -1.201 40.804 42.059 -0.090 0.000 0.910 519 L HN 0.553 nan 8.230 nan 0.000 0.437 520 G N 0.314 109.110 108.800 -0.007 0.000 2.561 520 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.289 520 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.289 520 G C 0.803 175.697 174.900 -0.009 0.000 1.169 520 G CA 0.407 45.505 45.100 -0.004 0.000 0.980 520 G HN 0.239 nan 8.290 nan 0.000 0.550 521 E N 0.787 120.980 120.200 -0.012 0.000 2.106 521 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 521 E C 2.676 179.265 176.600 -0.019 0.000 0.984 521 E CA 1.073 57.464 56.400 -0.015 0.000 0.806 521 E CB -0.299 29.392 29.700 -0.016 0.000 0.750 521 E HN 0.576 nan 8.360 nan 0.000 0.458 522 R N 0.375 120.860 120.500 -0.024 0.000 2.153 522 R HA -0.127 4.213 4.340 -0.000 0.000 0.252 522 R C 0.505 176.798 176.300 -0.013 0.000 1.158 522 R CA 0.911 56.995 56.100 -0.027 0.000 0.975 522 R CB -0.058 30.212 30.300 -0.051 0.000 0.871 522 R HN -0.031 nan 8.270 nan 0.000 0.450 523 V N 0.882 120.788 119.914 -0.013 0.000 2.409 523 V HA 0.101 4.221 4.120 -0.000 0.000 0.291 523 V C 0.950 177.057 176.094 0.023 0.000 1.020 523 V CA -0.664 61.649 62.300 0.021 0.000 0.848 523 V CB 1.781 33.615 31.823 0.018 0.000 0.990 523 V HN 0.109 nan 8.190 nan 0.000 0.430 524 K N 2.371 122.787 120.400 0.026 0.000 2.063 524 K HA -0.140 4.179 4.320 -0.000 0.000 0.208 524 K C 0.400 177.012 176.600 0.021 0.000 1.048 524 K CA 2.110 58.402 56.287 0.009 0.000 0.928 524 K CB 0.221 32.719 32.500 -0.004 0.000 0.713 524 K HN 0.871 nan 8.250 nan 0.000 0.442 525 D N -2.072 118.355 120.400 0.045 0.000 2.694 525 D HA 0.248 4.887 4.640 -0.000 0.000 0.260 525 D C -1.889 174.457 176.300 0.076 0.000 1.250 525 D CA -0.668 53.358 54.000 0.043 0.000 0.763 525 D CB 1.908 42.723 40.800 0.025 0.000 1.311 525 D HN -0.157 nan 8.370 nan 0.000 0.420 526 V N 1.756 121.702 119.914 0.053 0.000 2.769 526 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 526 V C 0.019 176.103 176.094 -0.016 0.000 1.061 526 V CA -0.570 61.764 62.300 0.056 0.000 0.931 526 V CB 1.940 33.797 31.823 0.057 0.000 1.010 526 V HN 0.578 nan 8.190 nan 0.000 0.433 527 R N 2.517 122.980 120.500 -0.063 0.000 2.795 527 R HA 0.659 4.998 4.340 -0.000 0.000 0.268 527 R C -1.710 174.533 176.300 -0.095 0.000 1.041 527 R CA -0.937 55.123 56.100 -0.067 0.000 0.927 527 R CB 2.109 32.385 30.300 -0.041 0.000 1.235 527 R HN 0.486 nan 8.270 nan 0.000 0.463 528 L N 1.787 122.978 121.223 -0.052 0.000 2.408 528 L HA 0.328 4.668 4.340 -0.000 0.000 0.257 528 L C -0.566 176.312 176.870 0.012 0.000 1.053 528 L CA -0.291 54.528 54.840 -0.035 0.000 0.922 528 L CB 1.688 43.745 42.059 -0.004 0.000 1.261 528 L HN 0.692 nan 8.230 nan 0.000 0.458 529 T N -1.545 113.011 114.554 0.002 0.000 2.888 529 T HA 0.498 4.847 4.350 -0.000 0.000 0.284 529 T C -0.069 174.693 174.700 0.104 0.000 1.017 529 T CA -0.501 61.660 62.100 0.100 0.000 1.022 529 T CB 1.293 70.193 68.868 0.054 0.000 1.013 529 T HN 0.359 nan 8.240 nan 0.000 0.465 530 H N 1.622 120.720 119.070 0.048 0.000 2.603 530 H HA 0.663 5.218 4.556 -0.000 0.000 0.370 530 H C 0.694 176.045 175.328 0.039 0.000 1.225 530 H CA -0.352 55.737 56.048 0.069 0.000 1.410 530 H CB 0.546 30.369 29.762 0.101 0.000 1.495 530 H HN 0.396 nan 8.280 nan 0.000 0.602 531 R N 0.724 121.310 120.500 0.143 0.000 2.837 531 R HA 0.290 4.630 4.340 -0.000 0.000 0.271 531 R C 0.272 176.623 176.300 0.086 0.000 0.993 531 R CA -0.722 55.427 56.100 0.081 0.000 0.931 531 R CB 1.588 31.909 30.300 0.035 0.000 1.206 531 R HN 0.531 nan 8.270 nan 0.000 0.474 532 L N 0.400 121.658 121.223 0.059 0.000 2.567 532 L HA 0.126 4.466 4.340 -0.000 0.000 0.225 532 L C 0.586 177.483 176.870 0.046 0.000 1.119 532 L CA 0.466 55.337 54.840 0.052 0.000 0.871 532 L CB 0.075 42.156 42.059 0.037 0.000 1.036 532 L HN 0.652 nan 8.230 nan 0.000 0.459 533 T N -4.649 109.932 114.554 0.044 0.000 2.912 533 T HA 0.226 4.575 4.350 -0.000 0.000 0.288 533 T C -0.283 174.451 174.700 0.057 0.000 1.030 533 T CA -0.689 61.436 62.100 0.042 0.000 1.020 533 T CB 2.367 71.252 68.868 0.028 0.000 1.056 533 T HN -0.163 nan 8.240 nan 0.000 0.480 534 D N 1.628 122.072 120.400 0.073 0.000 2.767 534 D HA 0.188 4.828 4.640 -0.000 0.000 0.231 534 D C -0.367 175.993 176.300 0.100 0.000 1.105 534 D CA 0.079 54.154 54.000 0.126 0.000 1.024 534 D CB -0.536 40.343 40.800 0.132 0.000 1.123 534 D HN 0.495 nan 8.370 nan 0.000 0.470 535 T N 1.887 116.445 114.554 0.007 0.000 2.794 535 T HA 0.224 4.574 4.350 -0.000 0.000 0.280 535 T C -1.417 173.086 174.700 -0.327 0.000 0.987 535 T CA -1.364 60.664 62.100 -0.120 0.000 0.993 535 T CB 1.959 70.785 68.868 -0.069 0.000 0.939 535 T HN 0.093 nan 8.240 nan 0.000 0.449 536 P HA 0.036 nan 4.420 nan 0.000 0.216 536 P C 0.127 177.260 177.300 -0.278 0.000 1.153 536 P CA 0.723 63.385 63.100 -0.729 0.000 0.848 536 P CB 0.358 31.731 31.700 -0.544 0.000 0.787 537 A N -0.840 121.868 122.820 -0.187 0.000 2.594 537 A HA 0.637 4.957 4.320 -0.000 0.000 0.296 537 A C -0.550 176.971 177.584 -0.105 0.000 1.061 537 A CA -0.763 51.160 52.037 -0.190 0.000 0.689 537 A CB 0.576 19.405 19.000 -0.285 0.000 1.280 537 A HN 0.129 nan 8.150 nan 0.000 0.406 538 I N -1.419 119.077 120.570 -0.123 0.000 3.436 538 I HA 0.971 5.141 4.170 -0.000 0.000 0.300 538 I C -1.093 175.015 176.117 -0.015 0.000 1.131 538 I CA -1.303 59.964 61.300 -0.055 0.000 1.001 538 I CB 1.902 39.873 38.000 -0.048 0.000 1.305 538 I HN 0.520 nan 8.210 nan 0.000 0.494 539 V N 1.151 121.056 119.914 -0.015 0.000 2.925 539 V HA 0.792 4.911 4.120 -0.000 0.000 0.311 539 V C -0.503 175.617 176.094 0.042 0.000 1.104 539 V CA 0.297 62.605 62.300 0.014 0.000 0.954 539 V CB 2.359 34.084 31.823 -0.164 0.000 1.022 539 V HN 1.179 nan 8.190 nan 0.000 0.427 540 S N 2.629 118.426 115.700 0.162 0.000 2.688 540 S HA 0.849 5.319 4.470 -0.000 0.000 0.275 540 S C -0.766 173.969 174.600 0.226 0.000 1.175 540 S CA -0.251 58.061 58.200 0.185 0.000 0.818 540 S CB 2.240 65.493 63.200 0.089 0.000 1.157 540 S HN 1.159 nan 8.310 nan 0.000 0.482 541 T N -0.865 113.766 114.554 0.129 0.000 2.893 541 T HA 0.614 4.963 4.350 -0.000 0.000 0.293 541 T C -1.250 173.460 174.700 0.017 0.000 1.027 541 T CA -0.768 61.356 62.100 0.041 0.000 0.988 541 T CB 1.260 70.109 68.868 -0.031 0.000 1.043 541 T HN 0.533 nan 8.240 nan 0.000 0.461 542 D N 1.300 121.698 120.400 -0.003 0.000 2.362 542 D HA 0.412 5.052 4.640 -0.000 0.000 0.238 542 D C 0.884 177.178 176.300 -0.010 0.000 1.212 542 D CA 0.067 54.064 54.000 -0.005 0.000 0.902 542 D CB 0.656 41.449 40.800 -0.011 0.000 1.180 542 D HN 0.932 nan 8.370 nan 0.000 0.445 543 A N 0.905 123.722 122.820 -0.006 0.000 2.492 543 A HA 0.015 4.334 4.320 -0.000 0.000 0.236 543 A C 0.511 178.086 177.584 -0.015 0.000 1.078 543 A CA 0.025 52.057 52.037 -0.007 0.000 0.773 543 A CB 0.071 19.069 19.000 -0.003 0.000 1.023 543 A HN 0.708 nan 8.150 nan 0.000 0.504 544 D N -0.468 119.923 120.400 -0.015 0.000 2.697 544 D HA -0.134 4.506 4.640 -0.000 0.000 0.235 544 D C 0.043 176.322 176.300 -0.035 0.000 1.167 544 D CA 1.949 55.937 54.000 -0.021 0.000 0.656 544 D CB -0.296 40.495 40.800 -0.016 0.000 1.025 544 D HN 0.723 nan 8.370 nan 0.000 0.419 548 T N 0.808 115.413 114.554 0.084 0.000 2.732 548 T HA 0.072 4.421 4.350 -0.000 0.000 0.261 548 T C 1.067 175.806 174.700 0.065 0.000 1.040 548 T CA 1.501 63.670 62.100 0.116 0.000 1.145 548 T CB -0.540 68.423 68.868 0.158 0.000 0.866 548 T HN 0.601 nan 8.240 nan 0.000 0.427 552 K N 0.766 121.218 120.400 0.086 0.000 2.057 552 K HA 0.108 4.428 4.320 -0.000 0.000 0.206 552 K C 1.636 178.293 176.600 0.095 0.000 1.050 552 K CA 1.596 57.932 56.287 0.082 0.000 0.935 552 K CB -0.300 32.233 32.500 0.056 0.000 0.715 552 K HN 0.492 nan 8.250 nan 0.000 0.439 553 L N -0.020 121.265 121.223 0.102 0.000 2.042 553 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 553 L C 2.347 179.292 176.870 0.125 0.000 1.076 553 L CA 1.049 55.946 54.840 0.094 0.000 0.749 553 L CB -0.414 41.701 42.059 0.093 0.000 0.893 553 L HN 0.082 nan 8.230 nan 0.000 0.432 554 F N 0.588 120.537 119.950 -0.001 0.000 2.126 554 F HA -0.285 4.242 4.527 -0.000 0.000 0.299 554 F C 2.458 178.256 175.800 -0.003 0.000 1.096 554 F CA 1.355 59.352 58.000 -0.004 0.000 1.255 554 F CB -0.359 38.637 39.000 -0.007 0.000 0.997 554 F HN 0.023 nan 8.300 nan 0.000 0.479 555 A N -0.045 122.872 122.820 0.162 0.000 1.845 555 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 555 A C 2.424 180.010 177.584 0.004 0.000 1.195 555 A CA 1.877 53.956 52.037 0.070 0.000 0.616 555 A CB -1.599 17.448 19.000 0.079 0.000 0.832 555 A HN 0.411 nan 8.150 nan 0.000 0.443 556 A N -0.139 122.690 122.820 0.014 0.000 1.948 556 A HA 0.085 4.404 4.320 -0.000 0.000 0.220 556 A C 2.192 179.753 177.584 -0.038 0.000 1.177 556 A CA 2.053 54.087 52.037 -0.006 0.000 0.636 556 A CB -0.959 18.045 19.000 0.007 0.000 0.815 556 A HN 1.262 nan 8.150 nan 0.000 0.449 557 A N -0.995 121.782 122.820 -0.072 0.000 2.265 557 A HA 0.412 4.732 4.320 -0.000 0.000 0.213 557 A C 1.609 179.100 177.584 -0.154 0.000 1.255 557 A CA 0.980 52.944 52.037 -0.121 0.000 0.862 557 A CB -1.567 17.328 19.000 -0.176 0.000 0.852 557 A HN 1.957 nan 8.150 nan 0.000 0.484 558 G N -0.780 107.953 108.800 -0.112 0.000 2.341 558 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.292 558 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.292 558 G C -0.082 174.728 174.900 -0.148 0.000 1.021 558 G CA 0.417 45.458 45.100 -0.099 0.000 0.905 558 G HN 0.527 nan 8.290 nan 0.000 0.508 559 Q N -0.622 119.039 119.800 -0.232 0.000 2.312 559 Q HA 0.395 4.735 4.340 -0.000 0.000 0.263 559 Q C 0.154 176.105 176.000 -0.082 0.000 0.995 559 Q CA -0.913 54.689 55.803 -0.335 0.000 0.853 559 Q CB 1.468 29.584 28.738 -1.036 0.000 1.300 559 Q HN 0.426 nan 8.270 nan 0.000 0.448 560 K N 0.557 120.975 120.400 0.030 0.000 2.250 560 K HA 0.125 4.444 4.320 -0.000 0.000 0.277 560 K C -0.198 176.580 176.600 0.296 0.000 1.091 560 K CA -0.145 56.219 56.287 0.127 0.000 1.046 560 K CB -0.675 31.879 32.500 0.090 0.000 0.982 560 K HN 0.166 nan 8.250 nan 0.000 0.429 561 V N 5.483 125.571 119.914 0.290 0.000 2.452 561 V HA -0.006 4.114 4.120 -0.000 0.000 0.286 561 V C -1.662 174.475 176.094 0.073 0.000 0.995 561 V CA -1.039 61.423 62.300 0.270 0.000 1.116 561 V CB -0.659 31.266 31.823 0.170 0.000 0.954 561 V HN 0.651 nan 8.190 nan 0.000 0.473 562 P HA 0.163 nan 4.420 nan 0.000 0.271 562 P C -0.135 177.107 177.300 -0.097 0.000 1.216 562 P CA -0.302 62.746 63.100 -0.088 0.000 0.776 562 P CB 0.448 32.040 31.700 -0.180 0.000 0.881 563 E N 1.516 121.675 120.200 -0.069 0.000 1.858 563 E HA 0.127 4.477 4.350 -0.000 0.000 0.267 563 E C -0.138 176.390 176.600 -0.120 0.000 1.215 563 E CA -0.423 55.937 56.400 -0.067 0.000 0.952 563 E CB 0.102 29.780 29.700 -0.036 0.000 1.058 563 E HN 0.198 nan 8.360 nan 0.000 0.407 564 V N 3.663 123.465 119.914 -0.187 0.000 2.901 564 V HA -0.087 4.033 4.120 -0.000 0.000 0.307 564 V C 0.619 176.494 176.094 -0.366 0.000 1.084 564 V CA 0.299 62.400 62.300 -0.332 0.000 1.184 564 V CB 0.222 31.730 31.823 -0.524 0.000 0.941 564 V HN 0.490 nan 8.190 nan 0.000 0.493 565 K N 3.513 123.702 120.400 -0.351 0.000 2.307 565 K HA 0.490 4.810 4.320 -0.000 0.000 0.263 565 K C -0.918 175.513 176.600 -0.282 0.000 0.973 565 K CA -0.342 55.812 56.287 -0.221 0.000 0.846 565 K CB 1.424 33.855 32.500 -0.115 0.000 1.100 565 K HN 0.562 nan 8.250 nan 0.000 0.438 566 Y N 1.027 121.316 120.300 -0.019 0.000 2.480 566 Y HA 0.469 5.019 4.550 -0.000 0.000 0.323 566 Y C 0.847 176.763 175.900 0.027 0.000 1.267 566 Y CA -0.947 57.154 58.100 0.002 0.000 1.336 566 Y CB 1.077 39.543 38.460 0.010 0.000 1.361 566 Y HN 0.306 nan 8.280 nan 0.000 0.518 567 I N 2.025 122.739 120.570 0.240 0.000 2.359 567 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 567 I C -1.012 175.231 176.117 0.210 0.000 1.018 567 I CA -0.517 60.881 61.300 0.164 0.000 1.173 567 I CB 0.546 38.604 38.000 0.096 0.000 1.326 567 I HN 0.350 nan 8.210 nan 0.000 0.462 568 F N 6.751 126.714 119.950 0.021 0.000 2.494 568 F HA 0.183 4.710 4.527 -0.000 0.000 0.369 568 F C 0.448 176.239 175.800 -0.016 0.000 1.098 568 F CA -0.347 57.647 58.000 -0.009 0.000 1.154 568 F CB 0.222 39.207 39.000 -0.026 0.000 1.103 568 F HN 0.423 nan 8.300 nan 0.000 0.549 569 E N 7.145 127.140 120.200 -0.341 0.000 2.073 569 E HA 0.281 4.631 4.350 -0.000 0.000 0.269 569 E C -0.806 175.493 176.600 -0.502 0.000 0.917 569 E CA -0.555 55.643 56.400 -0.335 0.000 0.757 569 E CB 1.251 30.866 29.700 -0.143 0.000 1.111 569 E HN 0.541 nan 8.360 nan 0.000 0.410 570 L N 2.760 123.684 121.223 -0.498 0.000 2.395 570 L HA 0.220 4.560 4.340 -0.000 0.000 0.269 570 L C 0.418 177.185 176.870 -0.172 0.000 1.133 570 L CA -0.561 54.064 54.840 -0.359 0.000 0.812 570 L CB 0.454 42.396 42.059 -0.196 0.000 1.125 570 L HN 0.387 nan 8.230 nan 0.000 0.452 571 N N 2.978 121.599 118.700 -0.132 0.000 2.439 571 N HA 0.251 4.991 4.740 -0.000 0.000 0.249 571 N C -2.074 173.387 175.510 -0.081 0.000 1.003 571 N CA -2.107 50.881 53.050 -0.103 0.000 0.942 571 N CB 1.484 39.932 38.487 -0.065 0.000 1.115 571 N HN 0.173 nan 8.380 nan 0.000 0.505 572 P HA -0.090 nan 4.420 nan 0.000 0.215 572 P C 0.030 177.299 177.300 -0.051 0.000 1.157 572 P CA 1.258 64.249 63.100 -0.182 0.000 0.874 572 P CB 0.276 31.830 31.700 -0.242 0.000 0.790 573 D N -3.150 117.231 120.400 -0.030 0.000 2.378 573 D HA -0.066 4.573 4.640 -0.000 0.000 0.227 573 D C 0.478 176.799 176.300 0.035 0.000 1.012 573 D CA 0.692 54.719 54.000 0.046 0.000 0.905 573 D CB -1.003 39.856 40.800 0.099 0.000 0.895 573 D HN 0.345 nan 8.370 nan 0.000 0.532 574 H N -0.425 118.614 119.070 -0.052 0.000 2.527 574 H HA 0.179 4.735 4.556 -0.000 0.000 0.321 574 H C 1.283 176.567 175.328 -0.074 0.000 1.087 574 H CA -0.536 55.483 56.048 -0.047 0.000 1.337 574 H CB 1.136 30.874 29.762 -0.041 0.000 1.440 574 H HN -0.305 nan 8.280 nan 0.000 0.490 575 V N 5.061 124.639 119.914 -0.560 0.000 2.282 575 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 575 V C 2.340 178.303 176.094 -0.218 0.000 1.057 575 V CA 2.058 64.150 62.300 -0.348 0.000 1.032 575 V CB -0.689 30.923 31.823 -0.352 0.000 0.645 575 V HN 0.775 nan 8.190 nan 0.000 0.447 576 L N -0.368 120.830 121.223 -0.042 0.000 2.201 576 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 576 L C 2.352 179.172 176.870 -0.083 0.000 1.105 576 L CA 0.805 55.605 54.840 -0.068 0.000 0.775 576 L CB -0.552 41.608 42.059 0.169 0.000 0.913 576 L HN 0.260 nan 8.230 nan 0.000 0.440 577 V N -0.360 119.598 119.914 0.072 0.000 2.453 577 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 577 V C 2.393 178.356 176.094 -0.218 0.000 1.048 577 V CA 1.455 63.743 62.300 -0.020 0.000 1.049 577 V CB -0.476 31.366 31.823 0.032 0.000 0.672 577 V HN 0.395 nan 8.190 nan 0.000 0.457 578 K N 0.208 120.486 120.400 -0.204 0.000 1.973 578 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 578 K C 2.373 178.795 176.600 -0.297 0.000 1.045 578 K CA 1.346 57.477 56.287 -0.260 0.000 0.937 578 K CB -0.320 32.068 32.500 -0.186 0.000 0.721 578 K HN 0.227 nan 8.250 nan 0.000 0.438 579 R N 0.458 120.774 120.500 -0.307 0.000 2.244 579 R HA -0.199 4.141 4.340 -0.000 0.000 0.252 579 R C 2.182 178.239 176.300 -0.405 0.000 1.177 579 R CA 1.203 57.080 56.100 -0.372 0.000 1.004 579 R CB -0.327 29.662 30.300 -0.519 0.000 0.873 579 R HN 0.270 nan 8.270 nan 0.000 0.469 580 A N 0.678 123.270 122.820 -0.380 0.000 1.855 580 A HA 0.010 4.330 4.320 -0.000 0.000 0.213 580 A C 2.264 179.771 177.584 -0.128 0.000 1.195 580 A CA 1.264 53.177 52.037 -0.206 0.000 0.610 580 A CB -0.487 18.476 19.000 -0.062 0.000 0.837 580 A HN 0.355 nan 8.150 nan 0.000 0.444 581 A N -0.562 122.010 122.820 -0.414 0.000 2.121 581 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 581 A C 1.371 178.830 177.584 -0.209 0.000 1.154 581 A CA 1.524 53.295 52.037 -0.444 0.000 0.679 581 A CB -0.326 18.146 19.000 -0.880 0.000 0.795 581 A HN 0.452 nan 8.150 nan 0.000 0.458 582 D N -0.061 120.227 120.400 -0.187 0.000 2.339 582 D HA 0.030 4.669 4.640 -0.000 0.000 0.217 582 D C 0.285 176.539 176.300 -0.077 0.000 1.050 582 D CA 0.887 54.812 54.000 -0.126 0.000 0.856 582 D CB 0.163 40.882 40.800 -0.135 0.000 0.922 582 D HN 0.521 nan 8.370 nan 0.000 0.518 583 T N -1.335 113.190 114.554 -0.047 0.000 2.767 583 T HA 0.356 4.706 4.350 -0.000 0.000 0.284 583 T C 0.867 175.587 174.700 0.034 0.000 0.973 583 T CA -0.643 61.463 62.100 0.010 0.000 0.996 583 T CB 2.850 71.753 68.868 0.058 0.000 0.927 583 T HN -0.312 nan 8.240 nan 0.000 0.456 584 E N 2.169 122.379 120.200 0.016 0.000 2.075 584 E HA -0.016 4.333 4.350 -0.000 0.000 0.190 584 E C 0.468 177.076 176.600 0.013 0.000 0.969 584 E CA 0.441 56.838 56.400 -0.005 0.000 0.815 584 E CB -0.108 29.584 29.700 -0.013 0.000 0.776 584 E HN 0.893 nan 8.360 nan 0.000 0.457 585 D N 1.656 122.083 120.400 0.044 0.000 2.571 585 D HA -0.124 4.516 4.640 -0.000 0.000 0.231 585 D C -0.103 176.259 176.300 0.103 0.000 1.133 585 D CA 0.285 54.321 54.000 0.061 0.000 0.862 585 D CB 0.681 41.524 40.800 0.071 0.000 1.179 585 D HN 0.092 nan 8.370 nan 0.000 0.474 586 E N 0.907 121.159 120.200 0.086 0.000 2.359 586 E HA 0.141 4.490 4.350 -0.000 0.000 0.187 586 E C 0.880 177.580 176.600 0.168 0.000 1.081 586 E CA -0.061 56.421 56.400 0.137 0.000 0.929 586 E CB 0.349 30.093 29.700 0.075 0.000 1.086 586 E HN 0.645 nan 8.360 nan 0.000 0.462 587 A N 0.043 122.953 122.820 0.150 0.000 2.167 587 A HA 0.101 4.420 4.320 -0.000 0.000 0.208 587 A C 1.954 179.624 177.584 0.143 0.000 1.198 587 A CA 0.342 52.452 52.037 0.120 0.000 0.863 587 A CB 0.366 19.416 19.000 0.083 0.000 0.904 587 A HN -0.072 nan 8.150 nan 0.000 0.484 588 K N -1.600 118.932 120.400 0.220 0.000 2.348 588 K HA 0.328 4.648 4.320 -0.000 0.000 0.194 588 K C 1.073 177.932 176.600 0.431 0.000 1.052 588 K CA -0.036 56.437 56.287 0.310 0.000 1.004 588 K CB -0.341 32.389 32.500 0.383 0.000 0.873 588 K HN 0.332 nan 8.250 nan 0.000 0.523 589 F N 1.466 121.549 119.950 0.221 0.000 1.983 589 F HA -0.249 4.278 4.527 -0.000 0.000 0.295 589 F C 2.282 178.204 175.800 0.202 0.000 1.197 589 F CA 2.323 60.457 58.000 0.224 0.000 1.165 589 F CB -1.063 38.031 39.000 0.157 0.000 0.970 589 F HN 0.119 nan 8.300 nan 0.000 0.488 590 S N 0.056 115.812 115.700 0.095 0.000 2.400 590 S HA -0.300 4.170 4.470 -0.000 0.000 0.234 590 S C 1.934 176.487 174.600 -0.078 0.000 1.049 590 S CA 1.634 59.798 58.200 -0.059 0.000 1.039 590 S CB -0.958 62.285 63.200 0.072 0.000 0.856 590 S HN 0.593 nan 8.310 nan 0.000 0.465 591 E N 0.759 120.945 120.200 -0.023 0.000 2.012 591 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 591 E C 1.707 178.204 176.600 -0.171 0.000 1.007 591 E CA 1.615 57.945 56.400 -0.117 0.000 0.816 591 E CB -0.496 29.109 29.700 -0.159 0.000 0.762 591 E HN 0.838 nan 8.360 nan 0.000 0.451 592 W N 0.565 121.842 121.300 -0.038 0.000 2.374 592 W HA -0.135 4.525 4.660 -0.000 0.000 0.288 592 W C 2.350 178.841 176.519 -0.047 0.000 1.218 592 W CA 0.492 57.825 57.345 -0.020 0.000 1.245 592 W CB -0.325 29.139 29.460 0.007 0.000 1.126 592 W HN -0.081 nan 8.180 nan 0.000 0.545 593 V N 0.048 119.975 119.914 0.022 0.000 2.255 593 V HA -0.237 3.883 4.120 -0.000 0.000 0.243 593 V C 2.249 178.295 176.094 -0.080 0.000 1.038 593 V CA 1.757 64.018 62.300 -0.065 0.000 1.008 593 V CB -0.858 30.753 31.823 -0.353 0.000 0.645 593 V HN 0.031 nan 8.190 nan 0.000 0.449 594 E N -0.042 120.088 120.200 -0.118 0.000 2.171 594 E HA -0.271 4.078 4.350 -0.000 0.000 0.197 594 E C 2.070 178.644 176.600 -0.044 0.000 0.997 594 E CA 1.468 57.802 56.400 -0.110 0.000 0.810 594 E CB -0.368 29.283 29.700 -0.082 0.000 0.738 594 E HN 0.477 nan 8.360 nan 0.000 0.467 595 L N 0.618 121.851 121.223 0.016 0.000 1.988 595 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 595 L C 2.408 179.382 176.870 0.175 0.000 1.071 595 L CA 1.309 56.228 54.840 0.131 0.000 0.744 595 L CB -0.474 41.599 42.059 0.024 0.000 0.893 595 L HN 0.056 nan 8.230 nan 0.000 0.433 596 L N -0.921 120.419 121.223 0.195 0.000 2.043 596 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 596 L C 2.552 179.547 176.870 0.207 0.000 1.075 596 L CA 1.256 56.250 54.840 0.256 0.000 0.752 596 L CB -0.728 41.560 42.059 0.381 0.000 0.891 596 L HN 0.399 nan 8.230 nan 0.000 0.432 597 L N -0.066 121.142 121.223 -0.025 0.000 1.994 597 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 597 L C 2.143 178.887 176.870 -0.211 0.000 1.071 597 L CA 1.946 56.588 54.840 -0.330 0.000 0.745 597 L CB -0.735 40.948 42.059 -0.626 0.000 0.892 597 L HN 0.195 nan 8.230 nan 0.000 0.431 598 D N -0.817 119.438 120.400 -0.242 0.000 2.149 598 D HA -0.219 4.421 4.640 -0.000 0.000 0.198 598 D C 2.164 178.144 176.300 -0.535 0.000 0.990 598 D CA 1.242 54.968 54.000 -0.457 0.000 0.839 598 D CB -0.037 40.355 40.800 -0.679 0.000 0.948 598 D HN 0.561 nan 8.370 nan 0.000 0.460 599 Q N 0.302 119.936 119.800 -0.278 0.000 2.061 599 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 599 Q C 2.270 178.198 176.000 -0.121 0.000 0.984 599 Q CA 1.545 57.274 55.803 -0.123 0.000 0.846 599 Q CB -0.140 28.647 28.738 0.082 0.000 0.902 599 Q HN 0.227 nan 8.270 nan 0.000 0.421 600 A N 0.947 123.728 122.820 -0.066 0.000 1.877 600 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 600 A C 2.104 179.574 177.584 -0.189 0.000 1.186 600 A CA 1.229 53.227 52.037 -0.065 0.000 0.620 600 A CB -0.791 18.254 19.000 0.076 0.000 0.822 600 A HN 0.285 nan 8.150 nan 0.000 0.443 601 L N -1.180 119.888 121.223 -0.259 0.000 2.012 601 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 601 L C 2.591 179.305 176.870 -0.260 0.000 1.073 601 L CA 1.390 56.033 54.840 -0.329 0.000 0.748 601 L CB -0.677 41.202 42.059 -0.299 0.000 0.891 601 L HN 0.461 nan 8.230 nan 0.000 0.431 602 L N 0.420 121.480 121.223 -0.272 0.000 2.042 602 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 602 L C 2.519 179.312 176.870 -0.127 0.000 1.076 602 L CA 2.061 56.774 54.840 -0.211 0.000 0.749 602 L CB -0.640 41.257 42.059 -0.271 0.000 0.893 602 L HN 0.166 nan 8.230 nan 0.000 0.432 603 A N -1.655 121.094 122.820 -0.119 0.000 2.119 603 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 603 A C 2.144 179.680 177.584 -0.080 0.000 1.152 603 A CA 1.356 53.349 52.037 -0.073 0.000 0.708 603 A CB -0.365 18.602 19.000 -0.055 0.000 0.805 603 A HN 0.529 nan 8.150 nan 0.000 0.460 604 E N 0.195 120.317 120.200 -0.129 0.000 2.094 604 E HA 0.044 4.393 4.350 -0.000 0.000 0.193 604 E C 2.095 178.645 176.600 -0.082 0.000 0.950 604 E CA 0.864 57.188 56.400 -0.127 0.000 0.842 604 E CB -0.151 29.390 29.700 -0.266 0.000 0.816 604 E HN 0.513 nan 8.360 nan 0.000 0.465 605 R N -0.695 119.742 120.500 -0.105 0.000 2.193 605 R HA 0.204 4.544 4.340 -0.000 0.000 0.213 605 R C 1.292 177.574 176.300 -0.031 0.000 1.055 605 R CA 0.706 56.782 56.100 -0.041 0.000 0.995 605 R CB 0.068 30.343 30.300 -0.041 0.000 0.893 605 R HN 0.329 nan 8.270 nan 0.000 0.459 606 G N 0.971 109.742 108.800 -0.049 0.000 2.162 606 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.260 606 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.260 606 G C 0.175 175.059 174.900 -0.027 0.000 0.976 606 G CA 0.832 45.914 45.100 -0.029 0.000 0.655 606 G HN 0.502 nan 8.290 nan 0.000 0.533 607 T N -1.041 113.487 114.554 -0.044 0.000 2.893 607 T HA 0.587 4.937 4.350 -0.000 0.000 0.337 607 T C -1.054 173.608 174.700 -0.063 0.000 1.587 607 T CA -0.441 61.637 62.100 -0.036 0.000 1.066 607 T CB 1.196 70.057 68.868 -0.013 0.000 1.414 607 T HN 0.705 nan 8.240 nan 0.000 0.488 608 L N 2.904 124.091 121.223 -0.060 0.000 2.319 608 L HA 0.589 4.929 4.340 -0.000 0.000 0.267 608 L C 1.437 178.284 176.870 -0.038 0.000 1.011 608 L CA -0.943 53.848 54.840 -0.080 0.000 0.818 608 L CB 1.811 43.795 42.059 -0.125 0.000 1.316 608 L HN 0.802 nan 8.230 nan 0.000 0.432 609 E N -0.075 120.103 120.200 -0.037 0.000 2.072 609 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 609 E C -0.068 176.527 176.600 -0.008 0.000 0.985 609 E CA 1.015 57.405 56.400 -0.017 0.000 0.801 609 E CB 0.260 29.950 29.700 -0.017 0.000 0.750 609 E HN 0.417 nan 8.360 nan 0.000 0.452 610 D N -0.503 119.892 120.400 -0.008 0.000 2.456 610 D HA 0.127 4.767 4.640 -0.000 0.000 0.287 610 D C -2.117 174.208 176.300 0.042 0.000 1.186 610 D CA -2.124 51.883 54.000 0.012 0.000 0.916 610 D CB 1.109 41.915 40.800 0.009 0.000 1.029 610 D HN -0.179 nan 8.370 nan 0.000 0.498 611 P HA -0.105 nan 4.420 nan 0.000 0.215 611 P C 1.224 178.589 177.300 0.110 0.000 1.153 611 P CA 0.915 64.073 63.100 0.097 0.000 0.853 611 P CB 0.394 32.133 31.700 0.065 0.000 0.788 612 N N -0.502 118.232 118.700 0.057 0.000 2.166 612 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 612 N C 1.701 177.229 175.510 0.030 0.000 1.019 612 N CA 0.894 53.963 53.050 0.031 0.000 0.856 612 N CB -0.788 37.707 38.487 0.014 0.000 0.993 612 N HN 0.120 nan 8.380 nan 0.000 0.426 613 L N 0.922 122.175 121.223 0.049 0.000 1.994 613 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 613 L C 2.141 179.061 176.870 0.083 0.000 1.071 613 L CA 1.440 56.306 54.840 0.044 0.000 0.745 613 L CB -1.123 40.961 42.059 0.041 0.000 0.892 613 L HN -0.031 nan 8.230 nan 0.000 0.431 614 F N 0.318 120.237 119.950 -0.052 0.000 2.126 614 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 614 F C 2.204 177.968 175.800 -0.060 0.000 1.096 614 F CA 1.851 59.815 58.000 -0.059 0.000 1.255 614 F CB -0.476 38.493 39.000 -0.051 0.000 0.997 614 F HN 0.155 nan 8.300 nan 0.000 0.479 615 I N -0.342 120.164 120.570 -0.107 0.000 2.252 615 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 615 I C 2.663 178.667 176.117 -0.188 0.000 1.102 615 I CA 1.198 62.365 61.300 -0.221 0.000 1.385 615 I CB -0.529 37.413 38.000 -0.096 0.000 1.064 615 I HN 0.035 nan 8.210 nan 0.000 0.414 616 R N 0.418 120.854 120.500 -0.107 0.000 2.081 616 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 616 R C 1.327 177.551 176.300 -0.127 0.000 1.131 616 R CA 0.828 56.871 56.100 -0.094 0.000 0.960 616 R CB -0.037 30.231 30.300 -0.054 0.000 0.856 616 R HN 0.287 nan 8.270 nan 0.000 0.436 620 Q N 1.440 121.158 119.800 -0.136 0.000 2.020 620 Q HA 0.101 4.441 4.340 -0.000 0.000 0.202 620 Q C 2.051 177.969 176.000 -0.136 0.000 0.982 620 Q CA 1.202 56.935 55.803 -0.118 0.000 0.838 620 Q CB -0.291 28.375 28.738 -0.120 0.000 0.899 620 Q HN 0.429 nan 8.270 nan 0.000 0.423 621 L N 0.158 121.247 121.223 -0.222 0.000 2.275 621 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 621 L C 2.343 179.131 176.870 -0.137 0.000 1.119 621 L CA 0.463 55.140 54.840 -0.273 0.000 0.790 621 L CB -0.312 41.378 42.059 -0.615 0.000 0.919 621 L HN 0.145 nan 8.230 nan 0.000 0.443 622 L N -1.393 119.760 121.223 -0.117 0.000 2.240 622 L HA -0.100 4.239 4.340 -0.000 0.000 0.211 622 L C 2.279 179.135 176.870 -0.024 0.000 1.106 622 L CA 0.369 55.177 54.840 -0.053 0.000 0.793 622 L CB 0.031 42.049 42.059 -0.069 0.000 0.927 622 L HN 0.037 nan 8.230 nan 0.000 0.446 623 V N -1.004 118.888 119.914 -0.037 0.000 2.446 623 V HA -0.089 4.030 4.120 -0.000 0.000 0.244 623 V C 1.604 177.696 176.094 -0.002 0.000 1.039 623 V CA 1.015 63.303 62.300 -0.020 0.000 1.045 623 V CB -0.059 31.747 31.823 -0.029 0.000 0.681 623 V HN 0.521 nan 8.190 nan 0.000 0.459 624 S N 0.000 115.698 115.700 -0.003 0.000 2.498 624 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 624 S CA 0.000 58.213 58.200 0.022 0.000 1.107 624 S CB 0.000 63.211 63.200 0.019 0.000 0.593 624 S HN 0.000 nan 8.310 nan 0.000 0.517