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_G DATA FIRST_RESID 504 DATA SEQUENCE HHHHHGSFID RVKALLGERV KDVRLTHRLT DTPAIVSTDA DEXSTQXAKL DATA SEQUENCE FAAAGQKVPE VKYIFELNPD HVLVKRAADT EDEAKFSEWV ELLLDQALLA DATA SEQUENCE ERGTLEDPNL FIRRXNQLLV S 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 504 H HA 0.000 nan 4.556 nan 0.000 0.296 504 H C 0.000 174.969 175.328 -0.599 0.000 0.993 504 H CA 0.000 55.766 56.048 -0.469 0.000 1.023 504 H CB 0.000 29.623 29.762 -0.231 0.000 1.292 505 H N 1.628 120.376 119.070 -0.536 0.000 2.472 505 H HA 0.111 4.667 4.556 -0.001 0.000 0.287 505 H C -0.200 174.754 175.328 -0.623 0.000 1.112 505 H CA -0.111 55.649 56.048 -0.481 0.000 1.021 505 H CB -0.348 29.237 29.762 -0.295 0.000 1.635 505 H HN 0.894 nan 8.280 nan 0.000 0.559 506 H N -0.145 118.716 119.070 -0.349 0.000 3.089 506 H HA 0.145 4.700 4.556 -0.001 0.000 0.262 506 H C 0.037 175.060 175.328 -0.509 0.000 1.160 506 H CA -0.354 55.468 56.048 -0.376 0.000 1.482 506 H CB -0.696 28.900 29.762 -0.276 0.000 1.511 506 H HN 0.175 nan 8.280 nan 0.000 0.483 507 H N 4.268 123.320 119.070 -0.030 0.000 2.668 507 H HA 0.235 4.790 4.556 -0.001 0.000 0.303 507 H C 0.269 175.508 175.328 -0.149 0.000 1.074 507 H CA -0.196 55.828 56.048 -0.041 0.000 1.406 507 H CB 0.589 30.377 29.762 0.043 0.000 1.442 507 H HN 0.707 nan 8.280 nan 0.000 0.482 508 H N 0.786 119.948 119.070 0.153 0.000 2.676 508 H HA 0.560 5.115 4.556 -0.001 0.000 0.352 508 H C 0.982 176.365 175.328 0.092 0.000 1.193 508 H CA -0.075 56.030 56.048 0.094 0.000 1.243 508 H CB 2.284 32.065 29.762 0.032 0.000 1.751 508 H HN 0.942 nan 8.280 nan 0.000 0.567 509 G N -0.511 108.432 108.800 0.238 0.000 2.353 509 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.615 509 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.615 509 G C -0.427 174.573 174.900 0.166 0.000 1.280 509 G CA -0.156 45.044 45.100 0.166 0.000 1.000 509 G HN 0.450 nan 8.290 nan 0.000 0.516 510 S N -0.276 115.520 115.700 0.160 0.000 2.754 510 S HA 0.290 4.759 4.470 -0.001 0.000 0.247 510 S C 1.171 175.881 174.600 0.183 0.000 1.031 510 S CA 0.342 58.624 58.200 0.137 0.000 1.014 510 S CB 0.035 63.282 63.200 0.078 0.000 0.918 510 S HN 0.724 nan 8.310 nan 0.000 0.519 511 F N 3.029 123.024 119.950 0.075 0.000 2.087 511 F HA -0.197 4.329 4.527 -0.001 0.000 0.299 511 F C 1.581 177.462 175.800 0.134 0.000 1.100 511 F CA 1.609 59.680 58.000 0.117 0.000 1.226 511 F CB -0.436 38.631 39.000 0.111 0.000 0.983 511 F HN 0.239 nan 8.300 nan 0.000 0.479 512 I N 0.109 120.725 120.570 0.078 0.000 2.151 512 I HA -0.359 3.810 4.170 -0.001 0.000 0.243 512 I C 2.215 178.313 176.117 -0.033 0.000 1.080 512 I CA 1.818 63.094 61.300 -0.040 0.000 1.339 512 I CB -0.747 37.278 38.000 0.042 0.000 1.039 512 I HN 0.143 nan 8.210 nan 0.000 0.409 513 D N 0.450 120.860 120.400 0.016 0.000 2.123 513 D HA -0.204 4.436 4.640 -0.001 0.000 0.196 513 D C 2.237 178.538 176.300 0.002 0.000 0.992 513 D CA 1.202 55.211 54.000 0.014 0.000 0.833 513 D CB -0.239 40.576 40.800 0.025 0.000 0.954 513 D HN 0.308 nan 8.370 nan 0.000 0.455 514 R N 0.621 121.113 120.500 -0.013 0.000 2.073 514 R HA -0.114 4.226 4.340 -0.001 0.000 0.234 514 R C 2.385 178.733 176.300 0.080 0.000 1.134 514 R CA 0.966 57.047 56.100 -0.033 0.000 0.952 514 R CB -0.179 30.040 30.300 -0.135 0.000 0.850 514 R HN -0.004 nan 8.270 nan 0.000 0.433 515 V N 1.378 121.325 119.914 0.054 0.000 2.343 515 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 515 V C 2.186 178.317 176.094 0.062 0.000 1.051 515 V CA 1.814 64.152 62.300 0.064 0.000 1.036 515 V CB -0.421 31.305 31.823 -0.161 0.000 0.654 515 V HN 0.363 nan 8.190 nan 0.000 0.451 516 K N 0.372 120.790 120.400 0.031 0.000 2.009 516 K HA -0.180 4.139 4.320 -0.001 0.000 0.210 516 K C 2.386 179.011 176.600 0.041 0.000 1.049 516 K CA 1.577 57.888 56.287 0.039 0.000 0.929 516 K CB -0.548 31.969 32.500 0.029 0.000 0.714 516 K HN 0.456 nan 8.250 nan 0.000 0.440 517 A N 1.762 124.605 122.820 0.039 0.000 1.903 517 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 517 A C 2.175 179.788 177.584 0.049 0.000 1.191 517 A CA 1.747 53.806 52.037 0.035 0.000 0.638 517 A CB -0.734 18.280 19.000 0.025 0.000 0.823 517 A HN 0.307 nan 8.150 nan 0.000 0.451 518 L N -0.475 120.798 121.223 0.084 0.000 2.017 518 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 518 L C 2.241 179.142 176.870 0.053 0.000 1.073 518 L CA 1.834 56.734 54.840 0.101 0.000 0.745 518 L CB -0.354 41.828 42.059 0.204 0.000 0.894 518 L HN 0.404 nan 8.230 nan 0.000 0.432 519 L N -0.977 120.269 121.223 0.037 0.000 2.179 519 L HA 0.191 4.530 4.340 -0.001 0.000 0.208 519 L C 1.789 178.659 176.870 -0.000 0.000 1.096 519 L CA 0.463 55.302 54.840 -0.002 0.000 0.779 519 L CB -1.207 40.838 42.059 -0.023 0.000 0.922 519 L HN 0.591 nan 8.230 nan 0.000 0.443 520 G N 1.768 110.576 108.800 0.014 0.000 2.556 520 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.283 520 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.283 520 G C 0.512 175.415 174.900 0.006 0.000 1.177 520 G CA 0.491 45.597 45.100 0.010 0.000 0.978 520 G HN 0.576 nan 8.290 nan 0.000 0.554 521 E N 0.733 120.933 120.200 0.000 0.000 2.437 521 E HA 0.297 4.646 4.350 -0.001 0.000 0.189 521 E C 1.946 178.542 176.600 -0.007 0.000 1.054 521 E CA 0.009 56.408 56.400 -0.001 0.000 0.874 521 E CB 0.119 29.817 29.700 -0.004 0.000 1.011 521 E HN 0.554 nan 8.360 nan 0.000 0.474 522 R N 0.517 121.009 120.500 -0.014 0.000 2.235 522 R HA 0.064 4.404 4.340 -0.001 0.000 0.213 522 R C 0.125 176.416 176.300 -0.015 0.000 1.059 522 R CA 0.458 56.544 56.100 -0.025 0.000 0.997 522 R CB 0.313 30.584 30.300 -0.049 0.000 0.884 522 R HN 0.031 nan 8.270 nan 0.000 0.462 523 V N 0.046 119.959 119.914 -0.001 0.000 2.962 523 V HA 0.117 4.237 4.120 -0.001 0.000 0.313 523 V C 0.651 176.770 176.094 0.041 0.000 1.099 523 V CA -0.950 61.369 62.300 0.032 0.000 0.971 523 V CB 2.239 34.088 31.823 0.043 0.000 1.028 523 V HN -0.051 nan 8.190 nan 0.000 0.430 524 K N 0.846 121.278 120.400 0.054 0.000 2.228 524 K HA 0.034 4.354 4.320 -0.001 0.000 0.202 524 K C 0.033 176.663 176.600 0.049 0.000 1.051 524 K CA 1.421 57.730 56.287 0.037 0.000 0.960 524 K CB 0.273 32.788 32.500 0.026 0.000 0.743 524 K HN 0.847 nan 8.250 nan 0.000 0.458 525 D N -1.740 118.705 120.400 0.076 0.000 2.912 525 D HA 0.141 4.781 4.640 -0.001 0.000 0.263 525 D C -1.955 174.409 176.300 0.107 0.000 1.152 525 D CA -0.570 53.474 54.000 0.074 0.000 0.728 525 D CB 1.573 42.407 40.800 0.057 0.000 1.337 525 D HN -0.177 nan 8.370 nan 0.000 0.435 526 V N 2.024 121.989 119.914 0.085 0.000 2.680 526 V HA 0.823 4.943 4.120 -0.001 0.000 0.309 526 V C -0.011 176.099 176.094 0.026 0.000 1.052 526 V CA -0.581 61.766 62.300 0.079 0.000 0.908 526 V CB 1.848 33.713 31.823 0.070 0.000 1.001 526 V HN 0.538 nan 8.190 nan 0.000 0.431 527 R N 3.199 123.691 120.500 -0.014 0.000 2.764 527 R HA 0.711 5.050 4.340 -0.001 0.000 0.270 527 R C -1.769 174.503 176.300 -0.047 0.000 1.014 527 R CA -0.938 55.156 56.100 -0.010 0.000 0.904 527 R CB 2.377 32.680 30.300 0.005 0.000 1.236 527 R HN 0.512 nan 8.270 nan 0.000 0.466 528 L N 1.679 122.892 121.223 -0.017 0.000 2.294 528 L HA 0.492 4.831 4.340 -0.001 0.000 0.283 528 L C -0.452 176.391 176.870 -0.046 0.000 1.015 528 L CA -0.440 54.370 54.840 -0.050 0.000 0.831 528 L CB 1.851 43.904 42.059 -0.010 0.000 1.217 528 L HN 0.785 nan 8.230 nan 0.000 0.420 529 T N -1.877 112.622 114.554 -0.092 0.000 2.912 529 T HA 0.516 4.866 4.350 -0.001 0.000 0.299 529 T C -0.344 174.294 174.700 -0.104 0.000 1.052 529 T CA -0.899 61.185 62.100 -0.027 0.000 0.996 529 T CB 1.419 70.288 68.868 0.002 0.000 1.070 529 T HN 0.367 nan 8.240 nan 0.000 0.465 530 H N 1.065 120.107 119.070 -0.047 0.000 2.603 530 H HA 0.671 5.227 4.556 -0.001 0.000 0.370 530 H C 0.770 176.071 175.328 -0.045 0.000 1.225 530 H CA -0.253 55.761 56.048 -0.057 0.000 1.410 530 H CB 0.595 30.308 29.762 -0.082 0.000 1.495 530 H HN 0.337 nan 8.280 nan 0.000 0.602 531 R N 0.850 121.385 120.500 0.059 0.000 2.888 531 R HA 0.287 4.626 4.340 -0.001 0.000 0.266 531 R C 0.333 176.657 176.300 0.039 0.000 1.020 531 R CA -0.787 55.331 56.100 0.030 0.000 0.963 531 R CB 1.444 31.745 30.300 0.002 0.000 1.197 531 R HN 0.564 nan 8.270 nan 0.000 0.481 532 L N 0.798 122.036 121.223 0.025 0.000 2.592 532 L HA 0.089 4.429 4.340 -0.001 0.000 0.227 532 L C 0.770 177.655 176.870 0.025 0.000 1.127 532 L CA 0.445 55.298 54.840 0.022 0.000 0.884 532 L CB 0.015 42.082 42.059 0.014 0.000 1.065 532 L HN 0.739 nan 8.230 nan 0.000 0.457 533 T N -6.063 108.508 114.554 0.029 0.000 2.762 533 T HA 0.273 4.623 4.350 -0.001 0.000 0.272 533 T C -0.086 174.648 174.700 0.057 0.000 0.982 533 T CA -0.620 61.501 62.100 0.035 0.000 1.013 533 T CB 1.789 70.672 68.868 0.026 0.000 1.309 533 T HN -0.244 nan 8.240 nan 0.000 0.572 534 D N 0.666 121.111 120.400 0.075 0.000 2.561 534 D HA 0.266 4.905 4.640 -0.001 0.000 0.232 534 D C -0.391 176.014 176.300 0.175 0.000 1.198 534 D CA -0.008 54.080 54.000 0.147 0.000 0.826 534 D CB -0.204 40.672 40.800 0.127 0.000 0.992 534 D HN 0.472 nan 8.370 nan 0.000 0.490 535 T N 1.693 116.281 114.554 0.057 0.000 2.749 535 T HA 0.117 4.467 4.350 -0.001 0.000 0.295 535 T C -1.376 173.218 174.700 -0.176 0.000 0.936 535 T CA -1.317 60.747 62.100 -0.059 0.000 1.060 535 T CB 1.726 70.572 68.868 -0.037 0.000 0.904 535 T HN 0.071 nan 8.240 nan 0.000 0.500 536 P HA 0.040 nan 4.420 nan 0.000 0.218 536 P C 0.118 177.275 177.300 -0.238 0.000 1.149 536 P CA 0.654 63.449 63.100 -0.508 0.000 0.817 536 P CB 0.375 31.664 31.700 -0.685 0.000 0.785 537 A N -0.837 121.883 122.820 -0.168 0.000 2.605 537 A HA 0.664 4.983 4.320 -0.001 0.000 0.294 537 A C -0.824 176.722 177.584 -0.063 0.000 1.062 537 A CA -0.691 51.251 52.037 -0.157 0.000 0.682 537 A CB 0.685 19.556 19.000 -0.215 0.000 1.278 537 A HN 0.089 nan 8.150 nan 0.000 0.410 538 I N -1.859 118.673 120.570 -0.063 0.000 3.239 538 I HA 0.953 5.123 4.170 -0.001 0.000 0.314 538 I C -1.124 175.022 176.117 0.048 0.000 1.126 538 I CA -1.283 60.012 61.300 -0.009 0.000 0.973 538 I CB 1.909 39.896 38.000 -0.022 0.000 1.252 538 I HN 0.553 nan 8.210 nan 0.000 0.463 539 V N 1.294 121.218 119.914 0.017 0.000 2.823 539 V HA 0.874 4.993 4.120 -0.001 0.000 0.312 539 V C -0.385 175.755 176.094 0.078 0.000 1.072 539 V CA 0.411 62.733 62.300 0.036 0.000 0.937 539 V CB 2.300 34.000 31.823 -0.205 0.000 1.013 539 V HN 1.196 nan 8.190 nan 0.000 0.430 540 S N 2.661 118.486 115.700 0.210 0.000 2.752 540 S HA 0.843 5.312 4.470 -0.001 0.000 0.284 540 S C -0.784 173.965 174.600 0.248 0.000 1.189 540 S CA -0.173 58.156 58.200 0.215 0.000 0.835 540 S CB 2.236 65.504 63.200 0.113 0.000 1.192 540 S HN 1.187 nan 8.310 nan 0.000 0.506 541 T N -0.673 113.966 114.554 0.142 0.000 2.952 541 T HA 0.645 4.995 4.350 -0.001 0.000 0.305 541 T C -1.503 173.225 174.700 0.046 0.000 1.064 541 T CA -0.755 61.385 62.100 0.067 0.000 1.008 541 T CB 1.432 70.308 68.868 0.014 0.000 1.078 541 T HN 0.528 nan 8.240 nan 0.000 0.459 542 D N 1.087 121.505 120.400 0.030 0.000 2.411 542 D HA 0.559 5.199 4.640 -0.001 0.000 0.251 542 D C 0.830 177.141 176.300 0.017 0.000 1.201 542 D CA -0.319 53.696 54.000 0.025 0.000 0.996 542 D CB 0.952 41.765 40.800 0.022 0.000 1.101 542 D HN 0.928 nan 8.370 nan 0.000 0.504 543 A N 0.323 123.153 122.820 0.016 0.000 2.536 543 A HA 0.036 4.355 4.320 -0.001 0.000 0.234 543 A C 0.441 178.031 177.584 0.009 0.000 1.076 543 A CA 0.124 52.168 52.037 0.013 0.000 0.769 543 A CB -0.070 18.938 19.000 0.012 0.000 1.020 543 A HN 0.720 nan 8.150 nan 0.000 0.508 544 D N -0.612 119.793 120.400 0.009 0.000 2.882 544 D HA -0.121 4.519 4.640 -0.001 0.000 0.229 544 D C 0.136 176.441 176.300 0.007 0.000 1.167 544 D CA 1.713 55.717 54.000 0.008 0.000 0.759 544 D CB -0.669 40.135 40.800 0.008 0.000 1.088 544 D HN 0.655 nan 8.370 nan 0.000 0.425 548 T N 1.518 116.122 114.554 0.083 0.000 2.708 548 T HA -0.009 4.341 4.350 -0.001 0.000 0.266 548 T C 0.997 175.746 174.700 0.082 0.000 1.037 548 T CA 1.617 63.791 62.100 0.124 0.000 1.146 548 T CB -0.580 68.401 68.868 0.188 0.000 0.865 548 T HN 0.564 nan 8.240 nan 0.000 0.435 552 K N 0.635 121.091 120.400 0.094 0.000 2.057 552 K HA 0.055 4.374 4.320 -0.001 0.000 0.207 552 K C 1.758 178.408 176.600 0.082 0.000 1.049 552 K CA 1.476 57.808 56.287 0.075 0.000 0.931 552 K CB -0.131 32.399 32.500 0.051 0.000 0.714 552 K HN 0.354 nan 8.250 nan 0.000 0.440 553 L N 0.394 121.661 121.223 0.073 0.000 2.017 553 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 553 L C 2.145 179.055 176.870 0.067 0.000 1.073 553 L CA 1.693 56.554 54.840 0.035 0.000 0.745 553 L CB -0.666 41.383 42.059 -0.017 0.000 0.894 553 L HN 0.174 nan 8.230 nan 0.000 0.432 554 F N 0.123 120.068 119.950 -0.008 0.000 2.043 554 F HA -0.334 4.193 4.527 -0.001 0.000 0.297 554 F C 2.552 178.347 175.800 -0.008 0.000 1.121 554 F CA 1.626 59.620 58.000 -0.010 0.000 1.199 554 F CB -0.086 38.905 39.000 -0.014 0.000 0.968 554 F HN 0.165 nan 8.300 nan 0.000 0.478 555 A N -0.078 122.888 122.820 0.242 0.000 1.883 555 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 555 A C 2.240 179.879 177.584 0.092 0.000 1.186 555 A CA 1.764 53.874 52.037 0.122 0.000 0.624 555 A CB -1.464 17.577 19.000 0.069 0.000 0.822 555 A HN 0.432 nan 8.150 nan 0.000 0.444 556 A N -0.488 122.378 122.820 0.077 0.000 2.076 556 A HA 0.190 4.509 4.320 -0.001 0.000 0.220 556 A C 2.107 179.715 177.584 0.041 0.000 1.160 556 A CA 1.760 53.824 52.037 0.046 0.000 0.653 556 A CB -0.696 18.323 19.000 0.032 0.000 0.801 556 A HN 1.159 nan 8.150 nan 0.000 0.455 557 A N -1.487 121.367 122.820 0.056 0.000 2.302 557 A HA 0.437 4.756 4.320 -0.001 0.000 0.219 557 A C 1.601 179.220 177.584 0.059 0.000 1.243 557 A CA 0.951 53.010 52.037 0.037 0.000 0.856 557 A CB -1.131 17.871 19.000 0.004 0.000 0.893 557 A HN 1.855 nan 8.150 nan 0.000 0.491 558 G N -0.925 107.914 108.800 0.066 0.000 2.176 558 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.252 558 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.252 558 G C -0.091 174.856 174.900 0.079 0.000 1.024 558 G CA 0.357 45.492 45.100 0.057 0.000 0.755 558 G HN 0.504 nan 8.290 nan 0.000 0.507 559 Q N -0.290 119.590 119.800 0.133 0.000 2.297 559 Q HA 0.569 4.909 4.340 -0.001 0.000 0.268 559 Q C 0.334 176.360 176.000 0.045 0.000 1.045 559 Q CA -0.537 55.359 55.803 0.155 0.000 0.861 559 Q CB 1.598 30.588 28.738 0.420 0.000 1.344 559 Q HN 0.711 nan 8.270 nan 0.000 0.452 560 K N -0.784 119.590 120.400 -0.043 0.000 2.274 560 K HA 0.680 5.000 4.320 -0.001 0.000 0.262 560 K C -0.348 176.100 176.600 -0.253 0.000 0.961 560 K CA -0.771 55.449 56.287 -0.111 0.000 0.833 560 K CB 1.313 33.772 32.500 -0.068 0.000 1.102 560 K HN 0.350 nan 8.250 nan 0.000 0.436 561 V N -1.045 118.683 119.914 -0.310 0.000 3.049 561 V HA 0.569 4.688 4.120 -0.001 0.000 0.309 561 V C -2.366 173.582 176.094 -0.244 0.000 1.148 561 V CA -1.898 60.157 62.300 -0.409 0.000 0.990 561 V CB 1.088 32.432 31.823 -0.798 0.000 1.039 561 V HN 0.901 nan 8.190 nan 0.000 0.430 562 P HA 0.227 nan 4.420 nan 0.000 0.269 562 P C -0.317 176.907 177.300 -0.127 0.000 1.217 562 P CA -0.156 62.864 63.100 -0.135 0.000 0.783 562 P CB 0.591 32.221 31.700 -0.117 0.000 0.898 563 E N 0.154 120.300 120.200 -0.090 0.000 2.344 563 E HA 0.145 4.495 4.350 -0.001 0.000 0.270 563 E C -0.175 176.357 176.600 -0.113 0.000 1.021 563 E CA -0.626 55.729 56.400 -0.074 0.000 0.887 563 E CB 0.648 30.328 29.700 -0.033 0.000 0.997 563 E HN 0.180 nan 8.360 nan 0.000 0.429 564 V N 4.882 124.691 119.914 -0.174 0.000 2.583 564 V HA -0.138 3.981 4.120 -0.001 0.000 0.302 564 V C 0.615 176.492 176.094 -0.362 0.000 1.033 564 V CA 0.795 62.877 62.300 -0.364 0.000 1.194 564 V CB -0.252 31.157 31.823 -0.690 0.000 0.879 564 V HN 0.492 nan 8.190 nan 0.000 0.482 565 K N 6.127 126.373 120.400 -0.256 0.000 2.231 565 K HA 0.301 4.621 4.320 -0.001 0.000 0.275 565 K C -0.331 176.197 176.600 -0.120 0.000 1.105 565 K CA -0.043 56.172 56.287 -0.120 0.000 0.931 565 K CB 0.320 32.781 32.500 -0.065 0.000 1.296 565 K HN 0.533 nan 8.250 nan 0.000 0.446 566 Y N 1.267 121.564 120.300 -0.005 0.000 2.220 566 Y HA 0.206 4.755 4.550 -0.001 0.000 0.347 566 Y C 1.152 177.078 175.900 0.043 0.000 1.311 566 Y CA -0.305 57.805 58.100 0.018 0.000 1.593 566 Y CB 0.622 39.092 38.460 0.017 0.000 1.419 566 Y HN 0.318 nan 8.280 nan 0.000 0.614 567 I N 1.553 122.288 120.570 0.275 0.000 2.355 567 I HA 0.099 4.269 4.170 -0.001 0.000 0.288 567 I C -1.080 175.188 176.117 0.252 0.000 0.999 567 I CA -0.541 60.877 61.300 0.196 0.000 1.163 567 I CB 0.790 38.868 38.000 0.130 0.000 1.316 567 I HN 0.321 nan 8.210 nan 0.000 0.454 568 F N 6.784 126.758 119.950 0.041 0.000 2.444 568 F HA 0.290 4.817 4.527 -0.001 0.000 0.360 568 F C 0.242 176.043 175.800 0.001 0.000 1.106 568 F CA -0.649 57.354 58.000 0.006 0.000 1.170 568 F CB 0.380 39.374 39.000 -0.009 0.000 1.113 568 F HN 0.410 nan 8.300 nan 0.000 0.521 569 E N 7.275 127.358 120.200 -0.196 0.000 2.101 569 E HA 0.289 4.638 4.350 -0.001 0.000 0.260 569 E C -0.949 175.415 176.600 -0.393 0.000 0.897 569 E CA -0.542 55.715 56.400 -0.239 0.000 0.744 569 E CB 1.426 31.071 29.700 -0.092 0.000 1.140 569 E HN 0.534 nan 8.360 nan 0.000 0.419 570 L N 2.748 123.713 121.223 -0.431 0.000 2.326 570 L HA 0.229 4.568 4.340 -0.001 0.000 0.278 570 L C 0.503 177.232 176.870 -0.235 0.000 1.092 570 L CA -0.662 53.959 54.840 -0.364 0.000 0.810 570 L CB 0.481 42.381 42.059 -0.266 0.000 1.153 570 L HN 0.374 nan 8.230 nan 0.000 0.439 571 N N 4.073 122.644 118.700 -0.216 0.000 2.482 571 N HA 0.175 4.915 4.740 -0.001 0.000 0.242 571 N C -1.888 173.461 175.510 -0.268 0.000 1.100 571 N CA -2.067 50.848 53.050 -0.225 0.000 0.946 571 N CB 1.000 39.408 38.487 -0.131 0.000 1.227 571 N HN 0.223 nan 8.380 nan 0.000 0.508 572 P HA -0.145 nan 4.420 nan 0.000 0.218 572 P C 0.093 177.125 177.300 -0.447 0.000 1.150 572 P CA 1.278 64.006 63.100 -0.621 0.000 0.841 572 P CB 0.328 31.331 31.700 -1.161 0.000 0.784 573 D N -3.649 116.590 120.400 -0.268 0.000 2.349 573 D HA -0.030 4.609 4.640 -0.001 0.000 0.215 573 D C 0.521 176.793 176.300 -0.047 0.000 1.016 573 D CA 0.382 54.367 54.000 -0.026 0.000 0.870 573 D CB -0.765 40.127 40.800 0.154 0.000 0.917 573 D HN 0.317 nan 8.370 nan 0.000 0.524 574 H N 0.440 119.430 119.070 -0.133 0.000 2.848 574 H HA 0.069 4.624 4.556 -0.001 0.000 0.317 574 H C 1.518 176.763 175.328 -0.139 0.000 1.046 574 H CA -0.317 55.664 56.048 -0.112 0.000 1.470 574 H CB 1.004 30.699 29.762 -0.111 0.000 1.483 574 H HN -0.338 nan 8.280 nan 0.000 0.548 575 V N 5.315 124.990 119.914 -0.399 0.000 2.233 575 V HA -0.395 3.724 4.120 -0.001 0.000 0.252 575 V C 2.327 178.334 176.094 -0.146 0.000 1.063 575 V CA 2.390 64.546 62.300 -0.239 0.000 1.032 575 V CB -0.703 30.959 31.823 -0.270 0.000 0.645 575 V HN 0.774 nan 8.190 nan 0.000 0.446 576 L N -0.689 120.563 121.223 0.049 0.000 2.131 576 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 576 L C 2.316 179.041 176.870 -0.242 0.000 1.092 576 L CA 0.942 55.674 54.840 -0.180 0.000 0.759 576 L CB -0.650 41.364 42.059 -0.075 0.000 0.903 576 L HN 0.231 nan 8.230 nan 0.000 0.435 577 V N -0.354 119.505 119.914 -0.093 0.000 2.667 577 V HA -0.196 3.923 4.120 -0.001 0.000 0.252 577 V C 2.392 178.287 176.094 -0.331 0.000 1.065 577 V CA 1.450 63.655 62.300 -0.159 0.000 1.083 577 V CB -0.386 31.365 31.823 -0.119 0.000 0.692 577 V HN 0.392 nan 8.190 nan 0.000 0.468 578 K N -0.030 120.200 120.400 -0.283 0.000 2.076 578 K HA -0.093 4.227 4.320 -0.001 0.000 0.204 578 K C 2.399 178.828 176.600 -0.284 0.000 1.051 578 K CA 0.999 57.106 56.287 -0.299 0.000 0.949 578 K CB -0.183 32.198 32.500 -0.198 0.000 0.726 578 K HN 0.244 nan 8.250 nan 0.000 0.443 579 R N 0.882 121.197 120.500 -0.308 0.000 2.091 579 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 579 R C 2.123 178.239 176.300 -0.307 0.000 1.136 579 R CA 1.546 57.446 56.100 -0.335 0.000 0.959 579 R CB -0.214 29.768 30.300 -0.530 0.000 0.856 579 R HN 0.188 nan 8.270 nan 0.000 0.437 580 A N 0.576 123.182 122.820 -0.357 0.000 1.902 580 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 580 A C 2.331 180.084 177.584 0.281 0.000 1.181 580 A CA 1.596 53.609 52.037 -0.040 0.000 0.623 580 A CB -0.707 18.318 19.000 0.042 0.000 0.818 580 A HN 0.534 nan 8.150 nan 0.000 0.443 581 A N -0.210 122.553 122.820 -0.095 0.000 1.969 581 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 581 A C 1.616 179.237 177.584 0.061 0.000 1.169 581 A CA 1.709 53.683 52.037 -0.105 0.000 0.635 581 A CB -0.393 18.114 19.000 -0.821 0.000 0.810 581 A HN 0.464 nan 8.150 nan 0.000 0.445 582 D N -0.282 120.118 120.400 -0.001 0.000 2.289 582 D HA 0.004 4.643 4.640 -0.001 0.000 0.207 582 D C 0.196 176.550 176.300 0.089 0.000 0.966 582 D CA 0.661 54.676 54.000 0.024 0.000 0.868 582 D CB -0.404 40.385 40.800 -0.019 0.000 0.943 582 D HN 0.228 nan 8.370 nan 0.000 0.514 583 T N 1.678 116.334 114.554 0.170 0.000 2.784 583 T HA 0.038 4.387 4.350 -0.001 0.000 0.291 583 T C 1.272 176.090 174.700 0.197 0.000 0.942 583 T CA 0.190 62.428 62.100 0.230 0.000 1.161 583 T CB 1.094 70.193 68.868 0.385 0.000 0.885 583 T HN 0.088 nan 8.240 nan 0.000 0.534 584 E N 1.836 122.108 120.200 0.120 0.000 2.230 584 E HA -0.040 4.310 4.350 -0.001 0.000 0.192 584 E C 0.471 177.108 176.600 0.060 0.000 0.987 584 E CA 0.104 56.540 56.400 0.060 0.000 0.841 584 E CB 0.206 29.930 29.700 0.039 0.000 0.783 584 E HN 0.601 nan 8.360 nan 0.000 0.481 585 D N 1.580 122.044 120.400 0.107 0.000 2.389 585 D HA -0.069 4.571 4.640 -0.001 0.000 0.263 585 D C 0.963 177.349 176.300 0.143 0.000 1.255 585 D CA 0.192 54.255 54.000 0.105 0.000 0.914 585 D CB 0.622 41.490 40.800 0.113 0.000 1.116 585 D HN -0.133 nan 8.370 nan 0.000 0.502 586 E N 3.020 123.274 120.200 0.090 0.000 2.267 586 E HA -0.209 4.141 4.350 -0.001 0.000 0.197 586 E C 1.647 178.361 176.600 0.191 0.000 0.998 586 E CA 0.884 57.354 56.400 0.117 0.000 0.830 586 E CB -0.119 29.610 29.700 0.049 0.000 0.751 586 E HN 0.634 nan 8.360 nan 0.000 0.491 587 A N 1.407 124.307 122.820 0.135 0.000 1.840 587 A HA -0.155 4.164 4.320 -0.001 0.000 0.214 587 A C 2.097 179.750 177.584 0.115 0.000 1.198 587 A CA 1.351 53.450 52.037 0.103 0.000 0.608 587 A CB -0.267 18.767 19.000 0.057 0.000 0.839 587 A HN 0.101 nan 8.150 nan 0.000 0.443 588 K N -1.354 119.126 120.400 0.133 0.000 2.057 588 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 588 K C 1.800 178.552 176.600 0.254 0.000 1.049 588 K CA 1.570 57.929 56.287 0.121 0.000 0.931 588 K CB -0.397 32.208 32.500 0.176 0.000 0.714 588 K HN 0.483 nan 8.250 nan 0.000 0.440 589 F N 1.819 121.894 119.950 0.208 0.000 2.025 589 F HA -0.314 4.212 4.527 -0.001 0.000 0.297 589 F C 2.633 178.571 175.800 0.230 0.000 1.132 589 F CA 2.019 60.186 58.000 0.279 0.000 1.191 589 F CB -0.863 38.258 39.000 0.203 0.000 0.963 589 F HN -0.056 nan 8.300 nan 0.000 0.481 590 S N -0.486 115.404 115.700 0.316 0.000 2.407 590 S HA -0.313 4.156 4.470 -0.001 0.000 0.235 590 S C 1.997 176.597 174.600 -0.000 0.000 1.036 590 S CA 1.799 60.074 58.200 0.124 0.000 1.013 590 S CB -0.601 62.700 63.200 0.168 0.000 0.820 590 S HN 0.591 nan 8.310 nan 0.000 0.476 591 E N -0.019 120.170 120.200 -0.018 0.000 2.046 591 E HA -0.036 4.313 4.350 -0.001 0.000 0.190 591 E C 1.608 178.133 176.600 -0.125 0.000 0.982 591 E CA 1.507 57.831 56.400 -0.127 0.000 0.800 591 E CB -0.426 29.126 29.700 -0.248 0.000 0.756 591 E HN 0.743 nan 8.360 nan 0.000 0.449 592 W N -0.321 120.946 121.300 -0.056 0.000 2.355 592 W HA -0.169 4.491 4.660 0.000 0.000 0.309 592 W C 2.237 178.713 176.519 -0.072 0.000 1.206 592 W CA 0.818 58.132 57.345 -0.052 0.000 1.284 592 W CB -0.590 28.843 29.460 -0.047 0.000 1.145 592 W HN -0.073 nan 8.180 nan 0.000 0.502 593 V N 0.661 120.604 119.914 0.048 0.000 2.282 593 V HA -0.325 3.794 4.120 -0.001 0.000 0.249 593 V C 2.261 178.381 176.094 0.044 0.000 1.057 593 V CA 2.038 64.337 62.300 -0.002 0.000 1.032 593 V CB -0.887 30.797 31.823 -0.231 0.000 0.645 593 V HN 0.154 nan 8.190 nan 0.000 0.447 594 E N -0.318 119.879 120.200 -0.005 0.000 2.118 594 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 594 E C 2.092 178.726 176.600 0.056 0.000 0.992 594 E CA 1.318 57.709 56.400 -0.015 0.000 0.804 594 E CB -0.399 29.291 29.700 -0.017 0.000 0.741 594 E HN 0.532 nan 8.360 nan 0.000 0.458 595 L N 0.678 121.967 121.223 0.110 0.000 2.027 595 L HA -0.134 4.206 4.340 -0.001 0.000 0.206 595 L C 2.293 179.320 176.870 0.263 0.000 1.074 595 L CA 1.357 56.317 54.840 0.199 0.000 0.745 595 L CB -0.399 41.754 42.059 0.157 0.000 0.898 595 L HN 0.047 nan 8.230 nan 0.000 0.433 596 L N -1.157 120.216 121.223 0.250 0.000 2.017 596 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 596 L C 2.556 179.587 176.870 0.270 0.000 1.073 596 L CA 1.144 56.149 54.840 0.275 0.000 0.745 596 L CB -0.881 41.373 42.059 0.325 0.000 0.894 596 L HN 0.364 nan 8.230 nan 0.000 0.432 597 L N 0.295 121.576 121.223 0.096 0.000 2.012 597 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 597 L C 1.957 178.708 176.870 -0.199 0.000 1.073 597 L CA 1.959 56.574 54.840 -0.376 0.000 0.748 597 L CB -0.705 40.896 42.059 -0.763 0.000 0.891 597 L HN 0.148 nan 8.230 nan 0.000 0.431 598 D N -0.994 119.333 120.400 -0.121 0.000 2.178 598 D HA -0.186 4.453 4.640 -0.001 0.000 0.201 598 D C 2.243 178.336 176.300 -0.346 0.000 0.980 598 D CA 1.044 54.906 54.000 -0.230 0.000 0.842 598 D CB 0.015 40.747 40.800 -0.114 0.000 0.948 598 D HN 0.535 nan 8.370 nan 0.000 0.472 599 Q N -0.283 119.462 119.800 -0.091 0.000 2.119 599 Q HA -0.049 4.291 4.340 -0.001 0.000 0.201 599 Q C 2.177 178.123 176.000 -0.091 0.000 0.972 599 Q CA 1.261 57.028 55.803 -0.060 0.000 0.847 599 Q CB -0.070 28.740 28.738 0.119 0.000 0.903 599 Q HN 0.240 nan 8.270 nan 0.000 0.433 600 A N 0.902 123.699 122.820 -0.038 0.000 1.898 600 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 600 A C 2.074 179.554 177.584 -0.172 0.000 1.181 600 A CA 1.008 53.017 52.037 -0.046 0.000 0.620 600 A CB -0.579 18.480 19.000 0.099 0.000 0.819 600 A HN 0.248 nan 8.150 nan 0.000 0.442 601 L N -1.183 119.896 121.223 -0.240 0.000 2.005 601 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 601 L C 2.530 179.252 176.870 -0.248 0.000 1.072 601 L CA 1.171 55.828 54.840 -0.304 0.000 0.744 601 L CB -0.676 41.212 42.059 -0.285 0.000 0.895 601 L HN 0.432 nan 8.230 nan 0.000 0.433 602 L N 0.550 121.610 121.223 -0.272 0.000 2.013 602 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 602 L C 2.619 179.400 176.870 -0.147 0.000 1.073 602 L CA 2.179 56.877 54.840 -0.235 0.000 0.753 602 L CB -0.723 41.138 42.059 -0.330 0.000 0.890 602 L HN 0.195 nan 8.230 nan 0.000 0.432 603 A N -1.401 121.342 122.820 -0.127 0.000 2.019 603 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 603 A C 2.218 179.754 177.584 -0.080 0.000 1.164 603 A CA 1.723 53.712 52.037 -0.079 0.000 0.644 603 A CB -0.534 18.431 19.000 -0.058 0.000 0.805 603 A HN 0.580 nan 8.150 nan 0.000 0.449 604 E N 0.007 120.134 120.200 -0.121 0.000 2.102 604 E HA 0.003 4.353 4.350 -0.001 0.000 0.190 604 E C 1.953 178.513 176.600 -0.067 0.000 0.971 604 E CA 1.037 57.370 56.400 -0.111 0.000 0.821 604 E CB -0.083 29.481 29.700 -0.227 0.000 0.777 604 E HN 0.573 nan 8.360 nan 0.000 0.460 605 R N -1.184 119.264 120.500 -0.087 0.000 2.334 605 R HA 0.320 4.660 4.340 -0.001 0.000 0.212 605 R C 1.179 177.457 176.300 -0.037 0.000 0.897 605 R CA 0.494 56.572 56.100 -0.035 0.000 1.056 605 R CB 0.611 30.893 30.300 -0.029 0.000 1.046 605 R HN 0.250 nan 8.270 nan 0.000 0.513 606 G N 1.281 110.047 108.800 -0.056 0.000 2.175 606 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.265 606 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.265 606 G C 0.195 175.065 174.900 -0.050 0.000 0.979 606 G CA 1.090 46.163 45.100 -0.045 0.000 0.663 606 G HN 0.451 nan 8.290 nan 0.000 0.533 607 T N -1.082 113.431 114.554 -0.069 0.000 2.840 607 T HA 0.630 4.980 4.350 -0.001 0.000 0.317 607 T C -1.222 173.418 174.700 -0.100 0.000 1.401 607 T CA -0.520 61.539 62.100 -0.068 0.000 1.028 607 T CB 1.360 70.206 68.868 -0.037 0.000 1.317 607 T HN 0.655 nan 8.240 nan 0.000 0.495 608 L N 2.916 124.078 121.223 -0.102 0.000 2.370 608 L HA 0.479 4.819 4.340 -0.001 0.000 0.266 608 L C 0.971 177.801 176.870 -0.066 0.000 1.002 608 L CA -0.994 53.773 54.840 -0.121 0.000 0.818 608 L CB 2.279 44.227 42.059 -0.185 0.000 1.325 608 L HN 0.783 nan 8.230 nan 0.000 0.418 609 E N -0.342 119.823 120.200 -0.057 0.000 2.110 609 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 609 E C 0.103 176.690 176.600 -0.020 0.000 0.988 609 E CA 0.972 57.352 56.400 -0.033 0.000 0.804 609 E CB -0.067 29.615 29.700 -0.030 0.000 0.745 609 E HN 0.374 nan 8.360 nan 0.000 0.458 610 D N -0.478 119.911 120.400 -0.017 0.000 2.443 610 D HA 0.215 4.854 4.640 -0.001 0.000 0.281 610 D C -2.096 174.226 176.300 0.037 0.000 1.210 610 D CA -2.485 51.519 54.000 0.007 0.000 0.875 610 D CB 0.892 41.697 40.800 0.009 0.000 1.125 610 D HN -0.215 nan 8.370 nan 0.000 0.503 611 P HA -0.125 nan 4.420 nan 0.000 0.216 611 P C 1.230 178.606 177.300 0.126 0.000 1.153 611 P CA 0.921 64.075 63.100 0.089 0.000 0.858 611 P CB 0.375 32.108 31.700 0.056 0.000 0.789 612 N N -0.693 118.048 118.700 0.068 0.000 2.223 612 N HA -0.132 4.608 4.740 -0.001 0.000 0.185 612 N C 1.639 177.175 175.510 0.044 0.000 1.016 612 N CA 0.849 53.927 53.050 0.047 0.000 0.863 612 N CB -0.813 37.687 38.487 0.023 0.000 0.983 612 N HN 0.120 nan 8.380 nan 0.000 0.429 613 L N 0.566 121.823 121.223 0.057 0.000 2.056 613 L HA -0.031 4.308 4.340 -0.001 0.000 0.207 613 L C 2.042 178.956 176.870 0.074 0.000 1.078 613 L CA 1.284 56.151 54.840 0.045 0.000 0.749 613 L CB -1.022 41.061 42.059 0.040 0.000 0.901 613 L HN -0.009 nan 8.230 nan 0.000 0.433 614 F N 0.273 120.200 119.950 -0.038 0.000 2.102 614 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 614 F C 2.214 177.992 175.800 -0.036 0.000 1.105 614 F CA 1.881 59.857 58.000 -0.039 0.000 1.239 614 F CB -0.395 38.585 39.000 -0.034 0.000 0.991 614 F HN 0.094 nan 8.300 nan 0.000 0.474 615 I N -0.014 120.511 120.570 -0.074 0.000 2.286 615 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 615 I C 2.733 178.740 176.117 -0.184 0.000 1.115 615 I CA 1.331 62.519 61.300 -0.186 0.000 1.392 615 I CB -0.582 37.397 38.000 -0.035 0.000 1.065 615 I HN 0.125 nan 8.210 nan 0.000 0.418 616 R N 0.893 121.326 120.500 -0.112 0.000 2.075 616 R HA -0.122 4.217 4.340 -0.001 0.000 0.232 616 R C 1.593 177.805 176.300 -0.148 0.000 1.126 616 R CA 0.685 56.723 56.100 -0.104 0.000 0.963 616 R CB -0.041 30.220 30.300 -0.065 0.000 0.858 616 R HN 0.165 nan 8.270 nan 0.000 0.435 620 Q N 1.079 120.794 119.800 -0.141 0.000 2.046 620 Q HA 0.145 4.485 4.340 -0.001 0.000 0.200 620 Q C 1.795 177.700 176.000 -0.159 0.000 0.975 620 Q CA 1.156 56.878 55.803 -0.135 0.000 0.836 620 Q CB 0.069 28.718 28.738 -0.147 0.000 0.896 620 Q HN 0.292 nan 8.270 nan 0.000 0.428 621 L N 0.469 121.552 121.223 -0.234 0.000 2.191 621 L HA -0.186 4.154 4.340 -0.001 0.000 0.212 621 L C 2.162 178.965 176.870 -0.112 0.000 1.103 621 L CA 0.733 55.398 54.840 -0.292 0.000 0.769 621 L CB -0.264 41.479 42.059 -0.527 0.000 0.908 621 L HN 0.263 nan 8.230 nan 0.000 0.438 622 L N -1.300 119.874 121.223 -0.082 0.000 2.291 622 L HA -0.127 4.212 4.340 -0.001 0.000 0.214 622 L C 2.097 178.960 176.870 -0.012 0.000 1.120 622 L CA 0.417 55.244 54.840 -0.022 0.000 0.799 622 L CB -0.095 41.944 42.059 -0.034 0.000 0.925 622 L HN 0.065 nan 8.230 nan 0.000 0.446 623 V N -1.209 118.684 119.914 -0.035 0.000 3.590 623 V HA -0.011 4.109 4.120 -0.001 0.000 0.265 623 V C 1.550 177.637 176.094 -0.013 0.000 1.239 623 V CA 0.563 62.849 62.300 -0.023 0.000 1.117 623 V CB 0.188 31.990 31.823 -0.035 0.000 0.818 623 V HN 0.511 nan 8.190 nan 0.000 0.451 624 S N 0.000 115.689 115.700 -0.018 0.000 2.498 624 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 624 S CA 0.000 58.202 58.200 0.004 0.000 1.107 624 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 624 S HN 0.000 nan 8.310 nan 0.000 0.517