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 2hdx_1_D DATA FIRST_RESID 520 DATA SEQUENCE QPLSGYPWFH GMLSRLKAAQ LVLEGGTGSH GVFLVRQSET RRGECVLTFN DATA SEQUENCE FQGKAKHLRL SLNAAGQCRV QHLHFQSIFD MLEHFRVHPI PLESXXXSDV DATA SEQUENCE VLVSYVPS 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 520 Q HA 0.000 nan 4.340 nan 0.000 0.214 520 Q C 0.000 176.036 176.000 0.060 0.000 1.003 520 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 520 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 521 P HA 0.481 nan 4.420 nan 0.000 0.279 521 P C 0.686 177.975 177.300 -0.019 0.000 1.239 521 P CA -0.291 62.797 63.100 -0.019 0.000 0.789 521 P CB 1.280 32.948 31.700 -0.054 0.000 0.933 522 L N 1.623 122.765 121.223 -0.135 0.000 2.085 522 L HA -0.306 4.054 4.340 0.033 0.000 0.218 522 L C 2.641 179.214 176.870 -0.495 0.000 1.080 522 L CA 2.384 56.980 54.840 -0.407 0.000 0.776 522 L CB -0.705 40.887 42.059 -0.779 0.000 0.891 522 L HN 0.624 nan 8.230 nan 0.000 0.437 523 S N -0.274 115.217 115.700 -0.348 0.000 2.400 523 S HA -0.222 4.268 4.470 0.033 0.000 0.234 523 S C 1.735 176.302 174.600 -0.055 0.000 1.049 523 S CA 1.732 59.874 58.200 -0.097 0.000 1.039 523 S CB -0.484 62.693 63.200 -0.038 0.000 0.856 523 S HN 0.594 nan 8.310 nan 0.000 0.465 524 G N -1.298 107.415 108.800 -0.145 0.000 2.939 524 G HA2 0.195 4.175 3.960 0.033 0.000 0.210 524 G HA3 0.195 4.175 3.960 0.033 0.000 0.210 524 G C -0.044 174.620 174.900 -0.394 0.000 1.160 524 G CA -0.337 44.620 45.100 -0.237 0.000 0.770 524 G HN 0.524 nan 8.290 nan 0.000 0.543 525 Y N 1.233 121.240 120.300 -0.489 0.000 2.425 525 Y HA 0.170 4.735 4.550 0.024 0.000 0.331 525 Y C -0.633 174.807 175.900 -0.767 0.000 1.157 525 Y CA -1.903 55.715 58.100 -0.803 0.000 1.372 525 Y CB 1.325 38.869 38.460 -1.526 0.000 1.253 525 Y HN -0.000 nan 8.280 nan 0.000 0.536 526 P HA -0.175 nan 4.420 nan 0.000 0.222 526 P C 0.778 177.691 177.300 -0.646 0.000 1.147 526 P CA 1.663 64.464 63.100 -0.499 0.000 0.790 526 P CB 0.055 31.571 31.700 -0.307 0.000 0.780 527 W N -2.319 118.699 121.300 -0.470 0.000 3.211 527 W HA 0.302 4.981 4.660 0.032 0.000 0.292 527 W C 0.022 176.652 176.519 0.185 0.000 1.268 527 W CA -0.713 56.428 57.345 -0.340 0.000 1.702 527 W CB -1.069 28.229 29.460 -0.270 0.000 1.092 527 W HN -0.215 nan 8.180 nan 0.000 0.643 528 F N 3.148 123.061 119.950 -0.063 0.000 2.420 528 F HA 0.274 4.819 4.527 0.029 0.000 0.352 528 F C 1.083 176.928 175.800 0.076 0.000 1.108 528 F CA -0.401 57.662 58.000 0.105 0.000 1.162 528 F CB 0.516 39.408 39.000 -0.180 0.000 1.118 528 F HN -0.056 nan 8.300 nan 0.000 0.510 529 H N 4.872 123.592 119.070 -0.583 0.000 2.528 529 H HA 0.257 4.831 4.556 0.030 0.000 0.282 529 H C 1.282 176.277 175.328 -0.556 0.000 1.097 529 H CA 0.094 55.891 56.048 -0.419 0.000 1.121 529 H CB 0.157 29.806 29.762 -0.188 0.000 1.590 529 H HN 0.945 nan 8.280 nan 0.000 0.553 530 G N 1.846 109.992 108.800 -1.089 0.000 2.575 530 G HA2 -0.358 3.621 3.960 0.033 0.000 0.267 530 G HA3 -0.358 3.621 3.960 0.033 0.000 0.267 530 G C 0.275 175.024 174.900 -0.252 0.000 1.264 530 G CA 0.050 44.826 45.100 -0.539 0.000 0.935 530 G HN 0.381 nan 8.290 nan 0.000 0.568 531 M N 0.608 120.166 119.600 -0.070 0.000 3.596 531 M HA 0.476 4.976 4.480 0.033 0.000 0.219 531 M C 0.133 176.419 176.300 -0.024 0.000 1.471 531 M CA -0.496 54.791 55.300 -0.021 0.000 1.644 531 M CB -0.616 31.993 32.600 0.016 0.000 1.083 531 M HN 0.497 nan 8.290 nan 0.000 0.579 532 L N 2.493 123.693 121.223 -0.038 0.000 2.371 532 L HA 0.373 4.732 4.340 0.033 0.000 0.272 532 L C 0.289 177.152 176.870 -0.013 0.000 1.124 532 L CA 0.259 55.089 54.840 -0.016 0.000 0.816 532 L CB 1.480 43.531 42.059 -0.012 0.000 1.129 532 L HN 0.613 nan 8.230 nan 0.000 0.448 533 S N 4.502 120.196 115.700 -0.009 0.000 2.576 533 S HA 0.208 4.697 4.470 0.033 0.000 0.276 533 S C 1.255 175.841 174.600 -0.023 0.000 1.339 533 S CA -0.194 57.997 58.200 -0.016 0.000 1.039 533 S CB 0.699 63.892 63.200 -0.012 0.000 0.902 533 S HN 0.807 nan 8.310 nan 0.000 0.516 534 R N 0.410 120.876 120.500 -0.056 0.000 2.103 534 R HA -0.158 4.202 4.340 0.033 0.000 0.242 534 R C 2.034 178.316 176.300 -0.030 0.000 1.142 534 R CA 1.803 57.839 56.100 -0.107 0.000 0.960 534 R CB -0.621 29.538 30.300 -0.236 0.000 0.858 534 R HN 0.757 nan 8.270 nan 0.000 0.439 535 L N 1.493 122.702 121.223 -0.024 0.000 2.017 535 L HA -0.176 4.184 4.340 0.033 0.000 0.208 535 L C 1.962 178.843 176.870 0.019 0.000 1.073 535 L CA 1.904 56.747 54.840 0.004 0.000 0.745 535 L CB -0.417 41.640 42.059 -0.004 0.000 0.894 535 L HN 0.029 nan 8.230 nan 0.000 0.432 536 K N 0.119 120.525 120.400 0.011 0.000 2.026 536 K HA -0.061 4.279 4.320 0.033 0.000 0.208 536 K C 2.153 178.760 176.600 0.012 0.000 1.048 536 K CA 1.451 57.746 56.287 0.013 0.000 0.929 536 K CB -0.993 31.514 32.500 0.011 0.000 0.713 536 K HN 0.477 nan 8.250 nan 0.000 0.439 537 A N 1.770 124.599 122.820 0.015 0.000 1.873 537 A HA -0.186 4.153 4.320 0.033 0.000 0.218 537 A C 2.486 180.091 177.584 0.035 0.000 1.193 537 A CA 2.593 54.635 52.037 0.009 0.000 0.629 537 A CB -0.836 18.198 19.000 0.056 0.000 0.826 537 A HN 0.337 nan 8.150 nan 0.000 0.447 538 A N -0.901 121.976 122.820 0.096 0.000 1.883 538 A HA -0.259 4.080 4.320 0.033 0.000 0.217 538 A C 2.133 179.729 177.584 0.019 0.000 1.186 538 A CA 1.847 53.923 52.037 0.066 0.000 0.624 538 A CB -0.694 18.375 19.000 0.116 0.000 0.822 538 A HN 0.681 nan 8.150 nan 0.000 0.444 539 Q N -0.472 119.341 119.800 0.022 0.000 2.061 539 Q HA -0.153 4.207 4.340 0.033 0.000 0.204 539 Q C 2.140 178.145 176.000 0.008 0.000 0.984 539 Q CA 1.631 57.442 55.803 0.013 0.000 0.846 539 Q CB -0.384 28.363 28.738 0.015 0.000 0.902 539 Q HN 0.697 nan 8.270 nan 0.000 0.421 540 L N 0.277 121.501 121.223 0.002 0.000 2.046 540 L HA -0.148 4.212 4.340 0.033 0.000 0.208 540 L C 2.422 179.289 176.870 -0.004 0.000 1.077 540 L CA 1.058 55.898 54.840 -0.001 0.000 0.747 540 L CB -0.639 41.407 42.059 -0.023 0.000 0.896 540 L HN 0.243 nan 8.230 nan 0.000 0.432 541 V N -3.412 116.494 119.914 -0.012 0.000 3.380 541 V HA -0.060 4.080 4.120 0.033 0.000 0.268 541 V C 1.833 177.930 176.094 0.006 0.000 1.168 541 V CA 0.911 63.211 62.300 0.001 0.000 1.156 541 V CB -0.316 31.511 31.823 0.006 0.000 0.785 541 V HN 0.352 nan 8.190 nan 0.000 0.487 542 L N 0.493 121.716 121.223 0.000 0.000 2.529 542 L HA 0.328 4.688 4.340 0.033 0.000 0.223 542 L C 1.676 178.551 176.870 0.008 0.000 1.113 542 L CA 0.598 55.440 54.840 0.003 0.000 0.861 542 L CB -0.493 41.565 42.059 -0.001 0.000 1.012 542 L HN 0.563 nan 8.230 nan 0.000 0.461 543 E N 0.836 121.042 120.200 0.010 0.000 2.383 543 E HA 0.351 4.720 4.350 0.033 0.000 0.257 543 E C 1.102 177.709 176.600 0.012 0.000 1.079 543 E CA 0.539 56.946 56.400 0.011 0.000 0.934 543 E CB -0.321 29.388 29.700 0.014 0.000 0.978 543 E HN 0.479 nan 8.360 nan 0.000 0.462 544 G N 1.260 110.066 108.800 0.010 0.000 2.260 544 G HA2 0.272 4.252 3.960 0.033 0.000 0.179 544 G HA3 0.272 4.252 3.960 0.033 0.000 0.179 544 G C 1.342 176.248 174.900 0.011 0.000 1.002 544 G CA 0.738 45.845 45.100 0.011 0.000 0.677 544 G HN 2.313 nan 8.290 nan 0.000 0.486 545 G N -0.544 108.262 108.800 0.010 0.000 2.601 545 G HA2 0.053 4.033 3.960 0.033 0.000 0.252 545 G HA3 0.053 4.033 3.960 0.033 0.000 0.252 545 G C 1.384 176.292 174.900 0.014 0.000 1.294 545 G CA 2.034 47.139 45.100 0.008 0.000 0.912 545 G HN 1.917 nan 8.290 nan 0.000 0.574 546 T N -1.587 112.969 114.554 0.003 0.000 2.946 546 T HA 0.127 4.496 4.350 0.033 0.000 0.271 546 T C 2.474 177.187 174.700 0.021 0.000 1.104 546 T CA 1.887 63.987 62.100 0.000 0.000 1.114 546 T CB -0.554 68.290 68.868 -0.041 0.000 0.867 546 T HN 1.922 nan 8.240 nan 0.000 0.513 547 G N 0.719 109.528 108.800 0.016 0.000 2.471 547 G HA2 -0.065 3.915 3.960 0.033 0.000 0.219 547 G HA3 -0.065 3.915 3.960 0.033 0.000 0.219 547 G C 1.514 176.442 174.900 0.047 0.000 1.125 547 G CA 0.554 45.667 45.100 0.022 0.000 0.775 547 G HN 0.573 nan 8.290 nan 0.000 0.548 548 S N -0.219 115.512 115.700 0.053 0.000 2.634 548 S HA 0.119 4.608 4.470 0.033 0.000 0.221 548 S C 0.525 175.178 174.600 0.089 0.000 0.952 548 S CA -0.654 57.582 58.200 0.059 0.000 0.930 548 S CB -0.174 63.050 63.200 0.040 0.000 0.780 548 S HN 0.634 nan 8.310 nan 0.000 0.498 549 H N 1.301 120.377 119.070 0.009 0.000 3.192 549 H HA 0.291 4.867 4.556 0.032 0.000 0.295 549 H C 1.323 176.694 175.328 0.071 0.000 0.943 549 H CA 1.464 57.520 56.048 0.013 0.000 1.416 549 H CB -0.314 29.412 29.762 -0.061 0.000 1.434 549 H HN 0.282 nan 8.280 nan 0.000 0.565 550 G N 2.992 111.647 108.800 -0.241 0.000 2.213 550 G HA2 -0.245 3.735 3.960 0.033 0.000 0.226 550 G HA3 -0.245 3.735 3.960 0.033 0.000 0.226 550 G C -0.014 174.978 174.900 0.152 0.000 0.992 550 G CA -0.022 45.024 45.100 -0.089 0.000 0.632 550 G HN 0.703 nan 8.290 nan 0.000 0.511 551 V N 2.173 122.178 119.914 0.152 0.000 2.637 551 V HA 0.626 4.765 4.120 0.033 0.000 0.296 551 V C 0.479 176.750 176.094 0.295 0.000 1.046 551 V CA 0.855 63.258 62.300 0.173 0.000 1.066 551 V CB 0.372 32.238 31.823 0.071 0.000 0.968 551 V HN 0.777 nan 8.190 nan 0.000 0.483 552 F N 4.796 124.829 119.950 0.138 0.000 2.824 552 F HA 0.971 5.510 4.527 0.020 0.000 0.330 552 F C -1.082 174.829 175.800 0.186 0.000 1.175 552 F CA -1.451 56.649 58.000 0.166 0.000 0.974 552 F CB 1.703 40.783 39.000 0.134 0.000 1.430 552 F HN 0.428 nan 8.300 nan 0.000 0.507 553 L N -0.702 120.639 121.223 0.196 0.000 2.947 553 L HA 0.805 5.165 4.340 0.033 0.000 0.267 553 L C -2.158 174.913 176.870 0.336 0.000 1.004 553 L CA -1.034 53.871 54.840 0.109 0.000 0.937 553 L CB 1.326 43.230 42.059 -0.259 0.000 1.496 553 L HN 0.631 nan 8.230 nan 0.000 0.409 554 V N 1.376 121.538 119.914 0.413 0.000 2.495 554 V HA 0.884 5.024 4.120 0.033 0.000 0.298 554 V C -0.300 175.917 176.094 0.205 0.000 1.031 554 V CA -0.383 62.170 62.300 0.421 0.000 0.871 554 V CB 1.702 33.954 31.823 0.715 0.000 0.988 554 V HN 1.035 nan 8.190 nan 0.000 0.432 555 R N 3.111 123.692 120.500 0.134 0.000 2.837 555 R HA 0.698 5.058 4.340 0.033 0.000 0.271 555 R C -1.215 175.135 176.300 0.083 0.000 0.993 555 R CA -1.009 55.077 56.100 -0.024 0.000 0.931 555 R CB 2.087 32.379 30.300 -0.013 0.000 1.206 555 R HN 0.594 nan 8.270 nan 0.000 0.474 556 Q N 1.074 120.901 119.800 0.045 0.000 2.259 556 Q HA 0.204 4.563 4.340 0.033 0.000 0.249 556 Q C -0.261 175.788 176.000 0.082 0.000 0.914 556 Q CA -0.571 55.317 55.803 0.142 0.000 0.904 556 Q CB 1.826 30.676 28.738 0.186 0.000 1.213 556 Q HN 0.628 nan 8.270 nan 0.000 0.428 557 S N 1.316 117.068 115.700 0.086 0.000 2.568 557 S HA -0.055 4.435 4.470 0.033 0.000 0.282 557 S C 0.618 175.243 174.600 0.042 0.000 1.338 557 S CA 0.013 58.245 58.200 0.054 0.000 1.045 557 S CB 0.524 63.757 63.200 0.053 0.000 0.873 557 S HN 0.644 nan 8.310 nan 0.000 0.516 558 E N 1.448 121.661 120.200 0.023 0.000 2.318 558 E HA -0.002 4.368 4.350 0.033 0.000 0.193 558 E C 1.492 178.103 176.600 0.019 0.000 0.998 558 E CA 1.067 57.478 56.400 0.018 0.000 0.859 558 E CB 0.190 29.893 29.700 0.005 0.000 0.812 558 E HN 0.901 nan 8.360 nan 0.000 0.492 559 T N -2.440 112.125 114.554 0.018 0.000 2.993 559 T HA 0.235 4.605 4.350 0.033 0.000 0.260 559 T C 0.592 175.304 174.700 0.021 0.000 0.939 559 T CA -0.494 61.617 62.100 0.017 0.000 0.886 559 T CB 0.380 69.254 68.868 0.009 0.000 1.209 559 T HN -0.173 nan 8.240 nan 0.000 0.518 560 R N 1.201 121.717 120.500 0.027 0.000 2.445 560 R HA 0.673 5.032 4.340 0.033 0.000 0.308 560 R C -0.625 175.697 176.300 0.038 0.000 0.961 560 R CA -0.826 55.292 56.100 0.029 0.000 0.862 560 R CB 1.670 31.987 30.300 0.028 0.000 1.144 560 R HN 0.089 nan 8.270 nan 0.000 0.447 561 R N 0.916 121.437 120.500 0.035 0.000 2.537 561 R HA 0.155 4.515 4.340 0.033 0.000 0.280 561 R C 0.675 177.001 176.300 0.043 0.000 1.058 561 R CA 1.612 57.735 56.100 0.038 0.000 1.057 561 R CB 0.399 30.718 30.300 0.031 0.000 0.973 561 R HN 0.877 nan 8.270 nan 0.000 0.438 562 G N 2.330 111.160 108.800 0.050 0.000 2.179 562 G HA2 -0.327 3.653 3.960 0.033 0.000 0.257 562 G HA3 -0.327 3.653 3.960 0.033 0.000 0.257 562 G C -0.168 174.770 174.900 0.063 0.000 1.010 562 G CA 0.587 45.719 45.100 0.054 0.000 0.736 562 G HN 0.627 nan 8.290 nan 0.000 0.513 563 E N -0.782 119.461 120.200 0.071 0.000 2.234 563 E HA 0.637 5.007 4.350 0.033 0.000 0.266 563 E C -0.333 176.331 176.600 0.107 0.000 0.877 563 E CA -0.776 55.672 56.400 0.080 0.000 0.758 563 E CB 1.548 31.286 29.700 0.064 0.000 1.170 563 E HN 0.208 nan 8.360 nan 0.000 0.415 564 C N 2.462 121.838 119.300 0.126 0.000 2.913 564 C HA 0.735 5.215 4.460 0.033 0.000 0.322 564 C C -0.869 174.211 174.990 0.150 0.000 1.292 564 C CA -0.484 58.635 59.018 0.168 0.000 1.649 564 C CB 1.689 29.567 27.740 0.230 0.000 2.139 564 C HN 0.578 nan 8.230 nan 0.000 0.475 565 V N 2.069 122.083 119.914 0.167 0.000 2.709 565 V HA 0.493 4.633 4.120 0.033 0.000 0.308 565 V C -0.850 175.370 176.094 0.210 0.000 1.062 565 V CA -0.484 61.917 62.300 0.169 0.000 0.901 565 V CB 1.707 33.619 31.823 0.149 0.000 1.003 565 V HN 0.648 nan 8.190 nan 0.000 0.425 566 L N 4.092 125.449 121.223 0.223 0.000 2.272 566 L HA 0.620 4.980 4.340 0.033 0.000 0.284 566 L C 0.158 177.230 176.870 0.337 0.000 1.045 566 L CA 0.699 55.696 54.840 0.261 0.000 0.842 566 L CB 1.039 43.205 42.059 0.178 0.000 1.224 566 L HN 0.756 nan 8.230 nan 0.000 0.430 567 T N 6.599 121.334 114.554 0.302 0.000 2.767 567 T HA 0.611 4.980 4.350 0.033 0.000 0.288 567 T C -0.584 174.272 174.700 0.258 0.000 0.963 567 T CA 0.048 62.254 62.100 0.177 0.000 1.019 567 T CB 0.231 69.184 68.868 0.142 0.000 0.923 567 T HN 0.462 nan 8.240 nan 0.000 0.468 568 F N 0.726 120.645 119.950 -0.052 0.000 2.662 568 F HA 0.611 5.163 4.527 0.041 0.000 0.312 568 F C -0.694 175.091 175.800 -0.026 0.000 1.113 568 F CA -1.451 56.558 58.000 0.016 0.000 0.951 568 F CB 1.369 40.399 39.000 0.049 0.000 1.344 568 F HN 0.279 nan 8.300 nan 0.000 0.462 569 N N 2.023 120.806 118.700 0.139 0.000 2.408 569 N HA 0.204 4.964 4.740 0.033 0.000 0.257 569 N C -1.994 173.611 175.510 0.157 0.000 1.064 569 N CA -0.127 52.956 53.050 0.056 0.000 0.952 569 N CB 0.751 39.277 38.487 0.065 0.000 1.093 569 N HN 0.705 nan 8.380 nan 0.000 0.490 570 F N 3.204 123.137 119.950 -0.028 0.000 2.427 570 F HA 0.311 4.855 4.527 0.029 0.000 0.348 570 F C 0.893 176.819 175.800 0.209 0.000 1.125 570 F CA 0.149 58.225 58.000 0.128 0.000 0.989 570 F CB 0.851 39.892 39.000 0.068 0.000 1.165 570 F HN 0.647 nan 8.300 nan 0.000 0.442 571 Q N 3.176 122.939 119.800 -0.063 0.000 2.407 571 Q HA -0.073 4.287 4.340 0.033 0.000 0.277 571 Q C 1.420 177.379 176.000 -0.069 0.000 1.161 571 Q CA 1.773 57.437 55.803 -0.232 0.000 0.924 571 Q CB -2.698 25.734 28.738 -0.511 0.000 1.318 571 Q HN 2.602 nan 8.270 nan 0.000 0.513 572 G N -2.487 106.322 108.800 0.014 0.000 2.159 572 G HA2 -0.167 3.813 3.960 0.033 0.000 0.227 572 G HA3 -0.167 3.813 3.960 0.033 0.000 0.227 572 G C 0.155 175.063 174.900 0.014 0.000 0.986 572 G CA 0.487 45.593 45.100 0.010 0.000 0.651 572 G HN 1.055 nan 8.290 nan 0.000 0.523 573 K N -0.017 120.402 120.400 0.032 0.000 2.328 573 K HA 0.752 5.092 4.320 0.033 0.000 0.246 573 K C -0.031 176.531 176.600 -0.063 0.000 0.955 573 K CA -0.255 56.038 56.287 0.010 0.000 0.817 573 K CB 2.182 34.712 32.500 0.049 0.000 1.208 573 K HN 0.490 nan 8.250 nan 0.000 0.432 574 A N 2.884 125.632 122.820 -0.121 0.000 2.309 574 A HA 0.312 4.651 4.320 0.033 0.000 0.290 574 A C -0.535 176.755 177.584 -0.489 0.000 1.206 574 A CA -0.296 51.569 52.037 -0.286 0.000 0.850 574 A CB 0.242 19.128 19.000 -0.190 0.000 1.118 574 A HN 0.440 nan 8.150 nan 0.000 0.523 575 K N 2.014 121.913 120.400 -0.835 0.000 2.267 575 K HA 0.501 4.841 4.320 0.033 0.000 0.246 575 K C -1.069 174.912 176.600 -1.031 0.000 0.954 575 K CA -0.552 55.179 56.287 -0.928 0.000 0.824 575 K CB 1.555 33.269 32.500 -1.311 0.000 1.167 575 K HN 0.820 nan 8.250 nan 0.000 0.431 576 H N 1.694 120.628 119.070 -0.227 0.000 2.744 576 H HA 0.323 4.899 4.556 0.034 0.000 0.339 576 H C -0.827 174.529 175.328 0.047 0.000 1.004 576 H CA -0.631 55.389 56.048 -0.046 0.000 1.257 576 H CB 2.070 31.813 29.762 -0.031 0.000 1.552 576 H HN 0.230 nan 8.280 nan 0.000 0.522 577 L N 4.222 125.589 121.223 0.242 0.000 2.319 577 L HA 0.396 4.756 4.340 0.033 0.000 0.281 577 L C 0.001 176.967 176.870 0.161 0.000 1.005 577 L CA -0.713 54.245 54.840 0.196 0.000 0.828 577 L CB 0.939 43.127 42.059 0.216 0.000 1.227 577 L HN 0.516 nan 8.230 nan 0.000 0.415 578 R N 5.032 125.604 120.500 0.121 0.000 2.590 578 R HA 0.416 4.775 4.340 0.033 0.000 0.274 578 R C -1.016 175.344 176.300 0.100 0.000 1.061 578 R CA -0.121 56.040 56.100 0.103 0.000 1.081 578 R CB 0.491 30.835 30.300 0.074 0.000 0.984 578 R HN 0.511 nan 8.270 nan 0.000 0.448 579 L N 1.407 122.692 121.223 0.102 0.000 2.349 579 L HA 0.319 4.678 4.340 0.033 0.000 0.278 579 L C -0.051 176.868 176.870 0.081 0.000 0.996 579 L CA -0.630 54.267 54.840 0.096 0.000 0.825 579 L CB 1.927 44.053 42.059 0.112 0.000 1.243 579 L HN 0.559 nan 8.230 nan 0.000 0.412 580 S N 4.590 120.326 115.700 0.060 0.000 2.429 580 S HA 0.707 5.197 4.470 0.033 0.000 0.302 580 S C -0.470 174.163 174.600 0.055 0.000 1.115 580 S CA -0.493 57.738 58.200 0.051 0.000 1.095 580 S CB 0.389 63.607 63.200 0.030 0.000 0.987 580 S HN 0.471 nan 8.310 nan 0.000 0.474 581 L N 4.096 125.355 121.223 0.060 0.000 2.313 581 L HA 0.656 5.016 4.340 0.033 0.000 0.268 581 L C -0.076 176.824 176.870 0.050 0.000 1.010 581 L CA -1.129 53.746 54.840 0.059 0.000 0.814 581 L CB 1.635 43.732 42.059 0.063 0.000 1.304 581 L HN 0.780 nan 8.230 nan 0.000 0.441 582 N N -0.411 118.316 118.700 0.046 0.000 2.577 582 N HA 0.453 5.213 4.740 0.033 0.000 0.285 582 N C 0.174 175.703 175.510 0.032 0.000 1.309 582 N CA -0.358 52.715 53.050 0.038 0.000 0.798 582 N CB 1.170 39.680 38.487 0.038 0.000 1.463 582 N HN 0.542 nan 8.380 nan 0.000 0.518 583 A N -0.353 122.482 122.820 0.026 0.000 2.032 583 A HA 0.009 4.349 4.320 0.033 0.000 0.221 583 A C 1.749 179.344 177.584 0.019 0.000 1.165 583 A CA 1.963 54.012 52.037 0.021 0.000 0.645 583 A CB -1.381 17.629 19.000 0.017 0.000 0.807 583 A HN 0.898 nan 8.150 nan 0.000 0.453 584 A N -1.794 121.038 122.820 0.021 0.000 2.278 584 A HA 0.423 4.763 4.320 0.033 0.000 0.212 584 A C 1.781 179.380 177.584 0.025 0.000 1.213 584 A CA 1.084 53.133 52.037 0.020 0.000 0.840 584 A CB -1.066 17.946 19.000 0.019 0.000 0.866 584 A HN 1.868 nan 8.150 nan 0.000 0.489 585 G N -0.931 107.886 108.800 0.027 0.000 2.168 585 G HA2 -0.296 3.684 3.960 0.033 0.000 0.263 585 G HA3 -0.296 3.684 3.960 0.033 0.000 0.263 585 G C 0.131 175.056 174.900 0.043 0.000 0.977 585 G CA 0.486 45.604 45.100 0.029 0.000 0.659 585 G HN 0.677 nan 8.290 nan 0.000 0.533 586 Q N -0.722 119.107 119.800 0.048 0.000 2.373 586 Q HA 0.479 4.839 4.340 0.033 0.000 0.255 586 Q C 0.199 176.245 176.000 0.077 0.000 0.980 586 Q CA 0.184 56.026 55.803 0.065 0.000 0.882 586 Q CB 1.799 30.573 28.738 0.060 0.000 1.249 586 Q HN 0.465 nan 8.270 nan 0.000 0.438 587 C N 3.244 122.607 119.300 0.105 0.000 2.322 587 C HA 0.503 4.982 4.460 0.033 0.000 0.324 587 C C -0.505 174.549 174.990 0.106 0.000 1.249 587 C CA -0.533 58.552 59.018 0.112 0.000 1.453 587 C CB 0.392 28.198 27.740 0.109 0.000 2.145 587 C HN 0.869 nan 8.230 nan 0.000 0.466 588 R N 4.491 125.004 120.500 0.023 0.000 2.393 588 R HA 0.715 5.075 4.340 0.033 0.000 0.310 588 R C -1.417 174.838 176.300 -0.076 0.000 0.968 588 R CA -0.371 55.646 56.100 -0.138 0.000 0.867 588 R CB 1.368 31.565 30.300 -0.172 0.000 1.124 588 R HN 0.634 nan 8.270 nan 0.000 0.450 589 V N 6.242 126.078 119.914 -0.130 0.000 2.315 589 V HA 0.159 4.299 4.120 0.033 0.000 0.265 589 V C 0.280 176.309 176.094 -0.109 0.000 1.019 589 V CA -0.353 61.933 62.300 -0.023 0.000 0.824 589 V CB 0.366 32.274 31.823 0.142 0.000 1.072 589 V HN 1.067 nan 8.190 nan 0.000 0.448 590 Q N 1.598 121.353 119.800 -0.076 0.000 1.802 590 Q HA -0.326 4.034 4.340 0.033 0.000 0.335 590 Q C 1.501 177.457 176.000 -0.074 0.000 0.998 590 Q CA 2.255 58.046 55.803 -0.019 0.000 0.959 590 Q CB -0.954 27.844 28.738 0.101 0.000 2.323 590 Q HN 0.999 nan 8.270 nan 0.000 0.689 591 H N 0.748 119.740 119.070 -0.130 0.000 2.562 591 H HA 0.314 4.891 4.556 0.034 0.000 0.267 591 H C 0.741 175.909 175.328 -0.267 0.000 0.959 591 H CA 0.246 56.204 56.048 -0.150 0.000 1.204 591 H CB -0.023 29.696 29.762 -0.072 0.000 1.430 591 H HN 0.234 nan 8.280 nan 0.000 0.545 592 L N 2.703 123.461 121.223 -0.776 0.000 2.349 592 L HA 0.201 4.561 4.340 0.033 0.000 0.275 592 L C 0.045 176.360 176.870 -0.925 0.000 1.115 592 L CA -0.116 54.225 54.840 -0.832 0.000 0.820 592 L CB 0.757 42.335 42.059 -0.802 0.000 1.135 592 L HN 0.231 nan 8.230 nan 0.000 0.445 593 H N 3.363 121.941 119.070 -0.821 0.000 2.529 593 H HA 0.507 5.082 4.556 0.032 0.000 0.348 593 H C -1.052 173.752 175.328 -0.875 0.000 1.079 593 H CA -0.348 55.334 56.048 -0.611 0.000 1.198 593 H CB 1.895 31.455 29.762 -0.338 0.000 1.521 593 H HN 0.296 nan 8.280 nan 0.000 0.514 594 F N 0.323 120.228 119.950 -0.076 0.000 2.620 594 F HA 0.190 4.742 4.527 0.041 0.000 0.320 594 F C 1.406 177.172 175.800 -0.056 0.000 1.069 594 F CA -0.788 57.139 58.000 -0.122 0.000 0.953 594 F CB 1.437 40.314 39.000 -0.205 0.000 1.322 594 F HN 0.345 nan 8.300 nan 0.000 0.479 595 Q N 0.376 120.272 119.800 0.160 0.000 2.331 595 Q HA 0.102 4.462 4.340 0.033 0.000 0.203 595 Q C 0.123 176.173 176.000 0.083 0.000 0.944 595 Q CA 0.700 56.557 55.803 0.090 0.000 0.892 595 Q CB 0.257 29.037 28.738 0.070 0.000 0.983 595 Q HN 0.705 nan 8.270 nan 0.000 0.482 596 S N -2.318 113.433 115.700 0.085 0.000 2.636 596 S HA 0.385 4.874 4.470 0.033 0.000 0.268 596 S C 0.602 175.200 174.600 -0.002 0.000 1.159 596 S CA -0.783 57.450 58.200 0.055 0.000 0.815 596 S CB 0.107 63.349 63.200 0.069 0.000 1.130 596 S HN -0.002 nan 8.310 nan 0.000 0.471 597 I N 0.219 120.788 120.570 -0.002 0.000 2.286 597 I HA -0.061 4.129 4.170 0.033 0.000 0.248 597 I C 2.084 178.086 176.117 -0.191 0.000 1.115 597 I CA 1.489 62.744 61.300 -0.075 0.000 1.392 597 I CB -0.354 37.668 38.000 0.037 0.000 1.065 597 I HN 0.662 nan 8.210 nan 0.000 0.418 598 F N 1.984 121.801 119.950 -0.222 0.000 2.146 598 F HA -0.233 4.305 4.527 0.020 0.000 0.298 598 F C 2.211 177.853 175.800 -0.264 0.000 1.096 598 F CA 1.595 59.448 58.000 -0.245 0.000 1.275 598 F CB -0.367 38.597 39.000 -0.061 0.000 1.008 598 F HN 0.093 nan 8.300 nan 0.000 0.480 599 D N 0.047 120.310 120.400 -0.229 0.000 2.144 599 D HA -0.220 4.440 4.640 0.033 0.000 0.199 599 D C 2.428 178.317 176.300 -0.685 0.000 0.984 599 D CA 1.323 55.129 54.000 -0.324 0.000 0.834 599 D CB -0.357 40.393 40.800 -0.083 0.000 0.955 599 D HN 0.283 nan 8.370 nan 0.000 0.465 600 M N 0.793 119.829 119.600 -0.939 0.000 2.117 600 M HA -0.148 4.351 4.480 0.033 0.000 0.262 600 M C 2.125 177.779 176.300 -1.077 0.000 1.065 600 M CA 1.153 55.468 55.300 -1.641 0.000 1.114 600 M CB -0.575 31.326 32.600 -1.164 0.000 1.361 600 M HN -0.003 nan 8.290 nan 0.000 0.408 601 L N 0.009 120.745 121.223 -0.811 0.000 2.046 601 L HA -0.221 4.138 4.340 0.033 0.000 0.208 601 L C 2.376 178.839 176.870 -0.678 0.000 1.077 601 L CA 1.453 55.839 54.840 -0.756 0.000 0.747 601 L CB -0.765 40.777 42.059 -0.861 0.000 0.896 601 L HN 0.353 nan 8.230 nan 0.000 0.432 602 E N -0.980 118.760 120.200 -0.767 0.000 2.077 602 E HA -0.270 4.100 4.350 0.033 0.000 0.193 602 E C 2.114 178.514 176.600 -0.333 0.000 0.989 602 E CA 1.122 57.194 56.400 -0.547 0.000 0.800 602 E CB -0.258 29.122 29.700 -0.534 0.000 0.746 602 E HN 0.513 nan 8.360 nan 0.000 0.452 603 H N 0.378 119.169 119.070 -0.464 0.000 2.290 603 H HA -0.109 4.470 4.556 0.039 0.000 0.298 603 H C 1.590 176.838 175.328 -0.134 0.000 1.087 603 H CA 1.392 57.269 56.048 -0.286 0.000 1.291 603 H CB -0.267 29.191 29.762 -0.506 0.000 1.369 603 H HN 0.191 nan 8.280 nan 0.000 0.492 604 F N 0.468 120.314 119.950 -0.174 0.000 2.802 604 F HA 0.021 4.564 4.527 0.025 0.000 0.300 604 F C 2.728 178.349 175.800 -0.298 0.000 1.168 604 F CA -0.002 57.864 58.000 -0.222 0.000 1.433 604 F CB 0.131 38.939 39.000 -0.321 0.000 1.115 604 F HN 0.122 nan 8.300 nan 0.000 0.582 605 R N -0.264 120.147 120.500 -0.147 0.000 2.173 605 R HA 0.001 4.361 4.340 0.033 0.000 0.208 605 R C 1.514 177.723 176.300 -0.152 0.000 1.035 605 R CA 0.682 56.681 56.100 -0.169 0.000 1.004 605 R CB 0.179 30.364 30.300 -0.192 0.000 0.917 605 R HN 0.164 nan 8.270 nan 0.000 0.462 606 V N -0.424 119.366 119.914 -0.207 0.000 2.690 606 V HA 0.099 4.239 4.120 0.033 0.000 0.240 606 V C 0.006 175.847 176.094 -0.422 0.000 1.078 606 V CA 0.614 62.714 62.300 -0.332 0.000 1.102 606 V CB -0.006 31.538 31.823 -0.465 0.000 0.800 606 V HN 0.251 nan 8.190 nan 0.000 0.479 607 H N 1.788 120.726 119.070 -0.220 0.000 2.458 607 H HA 0.406 4.986 4.556 0.041 0.000 0.330 607 H C -2.511 172.823 175.328 0.009 0.000 1.111 607 H CA -2.312 53.653 56.048 -0.140 0.000 1.245 607 H CB 0.683 30.268 29.762 -0.295 0.000 1.456 607 H HN 0.179 nan 8.280 nan 0.000 0.488 608 P HA 0.023 nan 4.420 nan 0.000 0.271 608 P C -0.085 177.208 177.300 -0.013 0.000 1.218 608 P CA -0.081 63.041 63.100 0.036 0.000 0.780 608 P CB 1.093 32.821 31.700 0.048 0.000 0.901 609 I N 5.087 125.488 120.570 -0.281 0.000 2.581 609 I HA 0.006 4.196 4.170 0.033 0.000 0.285 609 I C -1.204 174.779 176.117 -0.225 0.000 1.129 609 I CA -1.444 59.509 61.300 -0.577 0.000 1.397 609 I CB -0.070 37.428 38.000 -0.835 0.000 1.399 609 I HN 0.169 nan 8.210 nan 0.000 0.537 610 P HA 0.130 nan 4.420 nan 0.000 0.235 610 P C -0.266 177.018 177.300 -0.026 0.000 1.765 610 P CA 0.022 63.126 63.100 0.006 0.000 1.034 610 P CB -0.139 31.628 31.700 0.112 0.000 1.984 611 L N 1.150 122.323 121.223 -0.084 0.000 2.461 611 L HA 0.089 4.448 4.340 0.033 0.000 0.272 611 L C 1.984 178.815 176.870 -0.065 0.000 1.197 611 L CA 0.062 54.840 54.840 -0.103 0.000 0.836 611 L CB 0.598 42.526 42.059 -0.218 0.000 1.105 611 L HN 0.233 nan 8.230 nan 0.000 0.477 612 E N 0.733 120.901 120.200 -0.053 0.000 2.318 612 E HA 0.003 4.372 4.350 0.033 0.000 0.193 612 E C 0.034 176.608 176.600 -0.044 0.000 0.998 612 E CA 0.296 56.675 56.400 -0.035 0.000 0.859 612 E CB 0.569 30.255 29.700 -0.023 0.000 0.812 612 E HN 0.741 nan 8.360 nan 0.000 0.492 618 D N 1.132 121.627 120.400 0.158 0.000 2.372 618 D HA 0.519 5.179 4.640 0.033 0.000 0.243 618 D C -0.265 176.251 176.300 0.359 0.000 1.297 618 D CA -0.126 54.007 54.000 0.221 0.000 0.958 618 D CB 1.444 42.318 40.800 0.123 0.000 1.114 618 D HN 0.608 nan 8.370 nan 0.000 0.496 619 V N 0.383 120.471 119.914 0.289 0.000 2.752 619 V HA 0.425 4.564 4.120 0.033 0.000 0.302 619 V C -1.115 174.970 176.094 -0.016 0.000 1.133 619 V CA -0.512 61.926 62.300 0.231 0.000 0.919 619 V CB 1.755 33.790 31.823 0.353 0.000 1.026 619 V HN 0.393 nan 8.190 nan 0.000 0.429 620 V N 4.511 124.388 119.914 -0.061 0.000 2.914 620 V HA 0.680 4.820 4.120 0.033 0.000 0.314 620 V C -0.400 175.594 176.094 -0.167 0.000 1.084 620 V CA -1.147 61.081 62.300 -0.120 0.000 0.963 620 V CB 2.054 33.838 31.823 -0.064 0.000 1.025 620 V HN 0.803 nan 8.190 nan 0.000 0.432 621 L N 2.891 123.972 121.223 -0.237 0.000 2.418 621 L HA 0.282 4.641 4.340 0.033 0.000 0.274 621 L C 0.927 177.770 176.870 -0.045 0.000 1.135 621 L CA -0.070 54.617 54.840 -0.255 0.000 0.870 621 L CB 1.068 42.725 42.059 -0.669 0.000 1.154 621 L HN 0.659 nan 8.230 nan 0.000 0.462 622 V N 1.371 121.347 119.914 0.104 0.000 2.721 622 V HA 0.092 4.232 4.120 0.033 0.000 0.236 622 V C 0.761 176.968 176.094 0.188 0.000 1.116 622 V CA 0.906 63.273 62.300 0.111 0.000 1.148 622 V CB 0.914 32.781 31.823 0.074 0.000 0.886 622 V HN 0.893 nan 8.190 nan 0.000 0.490 623 S N 0.022 115.855 115.700 0.222 0.000 2.618 623 S HA 0.741 5.231 4.470 0.033 0.000 0.277 623 S C -1.185 173.360 174.600 -0.093 0.000 1.138 623 S CA -0.663 57.570 58.200 0.056 0.000 0.844 623 S CB 2.107 65.258 63.200 -0.081 0.000 1.127 623 S HN 0.420 nan 8.310 nan 0.000 0.474 624 Y N -0.983 119.169 120.300 -0.246 0.000 2.549 624 Y HA 0.821 5.385 4.550 0.022 0.000 0.339 624 Y C -0.793 174.997 175.900 -0.182 0.000 1.053 624 Y CA -1.884 55.855 58.100 -0.602 0.000 1.105 624 Y CB 0.344 38.367 38.460 -0.728 0.000 1.258 624 Y HN 0.481 nan 8.280 nan 0.000 0.478 625 V N 5.247 125.244 119.914 0.138 0.000 2.455 625 V HA 0.248 4.388 4.120 0.033 0.000 0.273 625 V C -1.953 174.449 176.094 0.512 0.000 1.045 625 V CA -1.728 60.699 62.300 0.211 0.000 0.976 625 V CB 0.545 32.427 31.823 0.098 0.000 0.993 625 V HN 0.685 nan 8.190 nan 0.000 0.475 626 P HA 0.141 nan 4.420 nan 0.000 0.271 626 P C -0.128 177.217 177.300 0.075 0.000 1.216 626 P CA -0.032 63.273 63.100 0.342 0.000 0.776 626 P CB 1.036 32.886 31.700 0.251 0.000 0.881 627 S N 0.000 115.562 115.700 -0.229 0.000 2.498 627 S HA 0.000 4.490 4.470 0.033 0.000 0.327 627 S CA 0.000 57.898 58.200 -0.503 0.000 1.107 627 S CB 0.000 62.764 63.200 -0.726 0.000 0.593 627 S HN 0.000 nan 8.310 nan 0.000 0.517