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_E DATA FIRST_RESID 520 DATA SEQUENCE QPLSGYPWFH GMLSRLKAAQ LVLEGGTGSH GVFLVRQSET RRGECVLTFN DATA SEQUENCE FQGKAKHLRL SLNAAGQCRV QHLHFQSIFD MLEHFRVHPI PLESGGSSDV 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 0.000 176.131 176.000 0.219 0.000 1.003 520 Q CA 0.000 55.852 55.803 0.081 0.000 1.022 520 Q CB 0.000 28.768 28.738 0.051 0.000 1.108 521 P HA 0.316 nan 4.420 nan 0.000 0.271 521 P C 0.926 178.290 177.300 0.106 0.000 1.220 521 P CA -0.525 62.626 63.100 0.084 0.000 0.768 521 P CB 0.813 32.520 31.700 0.012 0.000 0.848 522 L N 1.439 122.627 121.223 -0.059 0.000 2.197 522 L HA -0.267 4.072 4.340 -0.000 0.000 0.215 522 L C 1.839 178.345 176.870 -0.606 0.000 1.095 522 L CA 1.647 56.236 54.840 -0.419 0.000 0.764 522 L CB -0.386 41.166 42.059 -0.844 0.000 0.897 522 L HN 0.441 nan 8.230 nan 0.000 0.436 523 S N -0.543 114.966 115.700 -0.317 0.000 2.419 523 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 523 S C 1.734 176.337 174.600 0.006 0.000 1.016 523 S CA 1.146 59.321 58.200 -0.042 0.000 0.974 523 S CB -0.342 62.870 63.200 0.020 0.000 0.786 523 S HN 0.652 nan 8.310 nan 0.000 0.492 524 G N -0.562 108.200 108.800 -0.063 0.000 2.939 524 G HA2 0.159 4.119 3.960 -0.000 0.000 0.210 524 G HA3 0.159 4.119 3.960 -0.000 0.000 0.210 524 G C -0.082 174.613 174.900 -0.342 0.000 1.160 524 G CA -0.311 44.685 45.100 -0.172 0.000 0.770 524 G HN 0.358 nan 8.290 nan 0.000 0.543 525 Y N 1.098 121.162 120.300 -0.392 0.000 2.346 525 Y HA 0.195 4.745 4.550 -0.000 0.000 0.330 525 Y C -0.639 174.833 175.900 -0.713 0.000 1.178 525 Y CA -2.071 55.618 58.100 -0.684 0.000 1.331 525 Y CB 1.323 39.015 38.460 -1.279 0.000 1.253 525 Y HN -0.028 nan 8.280 nan 0.000 0.529 526 P HA -0.179 nan 4.420 nan 0.000 0.220 526 P C 0.844 177.744 177.300 -0.667 0.000 1.148 526 P CA 1.782 64.571 63.100 -0.518 0.000 0.803 526 P CB 0.037 31.531 31.700 -0.343 0.000 0.782 527 W N -2.313 118.668 121.300 -0.531 0.000 3.290 527 W HA 0.315 4.975 4.660 -0.000 0.000 0.287 527 W C -0.115 176.470 176.519 0.109 0.000 1.288 527 W CA -0.768 56.344 57.345 -0.389 0.000 1.725 527 W CB -0.993 28.234 29.460 -0.388 0.000 1.103 527 W HN -0.217 nan 8.180 nan 0.000 0.670 528 F N 3.004 122.873 119.950 -0.136 0.000 2.411 528 F HA 0.299 4.826 4.527 -0.000 0.000 0.350 528 F C 1.097 176.880 175.800 -0.029 0.000 1.114 528 F CA -0.514 57.515 58.000 0.049 0.000 1.135 528 F CB 0.590 39.472 39.000 -0.197 0.000 1.120 528 F HN -0.059 nan 8.300 nan 0.000 0.495 529 H N 4.587 123.339 119.070 -0.530 0.000 2.592 529 H HA 0.256 4.811 4.556 -0.000 0.000 0.279 529 H C 1.278 176.317 175.328 -0.482 0.000 1.089 529 H CA 0.288 56.117 56.048 -0.365 0.000 1.150 529 H CB 0.295 29.958 29.762 -0.165 0.000 1.575 529 H HN 0.927 nan 8.280 nan 0.000 0.547 530 G N 1.858 110.100 108.800 -0.931 0.000 2.569 530 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.259 530 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.259 530 G C 0.339 175.102 174.900 -0.228 0.000 1.263 530 G CA 0.099 44.921 45.100 -0.464 0.000 0.928 530 G HN 0.373 nan 8.290 nan 0.000 0.572 531 M N 0.732 120.291 119.600 -0.069 0.000 3.706 531 M HA 0.493 4.973 4.480 -0.000 0.000 0.204 531 M C 0.319 176.605 176.300 -0.023 0.000 1.455 531 M CA -0.522 54.762 55.300 -0.026 0.000 1.659 531 M CB -0.628 31.978 32.600 0.009 0.000 1.076 531 M HN 0.563 nan 8.290 nan 0.000 0.577 532 L N 2.100 123.301 121.223 -0.035 0.000 2.397 532 L HA 0.378 4.718 4.340 -0.000 0.000 0.271 532 L C 0.349 177.209 176.870 -0.017 0.000 1.148 532 L CA 0.258 55.087 54.840 -0.018 0.000 0.825 532 L CB 1.300 43.345 42.059 -0.024 0.000 1.117 532 L HN 0.611 nan 8.230 nan 0.000 0.456 533 S N 4.577 120.269 115.700 -0.013 0.000 2.593 533 S HA 0.192 4.662 4.470 -0.000 0.000 0.269 533 S C 1.196 175.785 174.600 -0.018 0.000 1.334 533 S CA 0.034 58.224 58.200 -0.017 0.000 1.015 533 S CB 0.599 63.790 63.200 -0.015 0.000 0.912 533 S HN 0.845 nan 8.310 nan 0.000 0.541 534 R N -0.075 120.401 120.500 -0.041 0.000 2.081 534 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 534 R C 2.149 178.443 176.300 -0.010 0.000 1.131 534 R CA 1.582 57.639 56.100 -0.072 0.000 0.960 534 R CB -0.645 29.534 30.300 -0.201 0.000 0.856 534 R HN 0.736 nan 8.270 nan 0.000 0.436 535 L N 1.557 122.768 121.223 -0.020 0.000 1.994 535 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 535 L C 1.853 178.730 176.870 0.013 0.000 1.071 535 L CA 1.964 56.805 54.840 0.001 0.000 0.745 535 L CB -0.420 41.633 42.059 -0.009 0.000 0.892 535 L HN 0.053 nan 8.230 nan 0.000 0.431 536 K N -0.219 120.182 120.400 0.002 0.000 2.097 536 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 536 K C 2.091 178.684 176.600 -0.013 0.000 1.049 536 K CA 1.320 57.605 56.287 -0.003 0.000 0.933 536 K CB -0.457 32.039 32.500 -0.006 0.000 0.717 536 K HN 0.519 nan 8.250 nan 0.000 0.442 537 A N 1.557 124.372 122.820 -0.008 0.000 1.930 537 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 537 A C 2.390 179.979 177.584 0.009 0.000 1.175 537 A CA 1.676 53.698 52.037 -0.025 0.000 0.627 537 A CB -0.644 18.365 19.000 0.015 0.000 0.815 537 A HN 0.316 nan 8.150 nan 0.000 0.443 538 A N -0.396 122.467 122.820 0.072 0.000 1.877 538 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 538 A C 2.125 179.715 177.584 0.010 0.000 1.186 538 A CA 1.646 53.718 52.037 0.058 0.000 0.620 538 A CB -0.620 18.454 19.000 0.124 0.000 0.822 538 A HN 0.656 nan 8.150 nan 0.000 0.443 539 Q N -0.316 119.491 119.800 0.011 0.000 2.084 539 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 539 Q C 2.115 178.112 176.000 -0.005 0.000 0.978 539 Q CA 1.451 57.255 55.803 0.003 0.000 0.844 539 Q CB -0.397 28.343 28.738 0.004 0.000 0.898 539 Q HN 0.665 nan 8.270 nan 0.000 0.426 540 L N 0.518 121.731 121.223 -0.017 0.000 2.017 540 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 540 L C 2.453 179.314 176.870 -0.016 0.000 1.073 540 L CA 1.178 56.004 54.840 -0.023 0.000 0.745 540 L CB -0.664 41.357 42.059 -0.064 0.000 0.894 540 L HN 0.239 nan 8.230 nan 0.000 0.432 541 V N -3.526 116.375 119.914 -0.022 0.000 3.217 541 V HA -0.077 4.043 4.120 -0.000 0.000 0.264 541 V C 1.898 177.992 176.094 0.000 0.000 1.135 541 V CA 0.917 63.215 62.300 -0.004 0.000 1.142 541 V CB -0.358 31.464 31.823 -0.002 0.000 0.754 541 V HN 0.346 nan 8.190 nan 0.000 0.484 542 L N 0.547 121.766 121.223 -0.006 0.000 2.446 542 L HA 0.304 4.644 4.340 -0.000 0.000 0.219 542 L C 1.711 178.583 176.870 0.004 0.000 1.116 542 L CA 0.626 55.466 54.840 -0.001 0.000 0.844 542 L CB -0.534 41.523 42.059 -0.003 0.000 0.970 542 L HN 0.559 nan 8.230 nan 0.000 0.457 543 E N 0.763 120.965 120.200 0.004 0.000 2.406 543 E HA 0.347 4.697 4.350 -0.000 0.000 0.258 543 E C 1.120 177.724 176.600 0.007 0.000 1.043 543 E CA 0.473 56.876 56.400 0.005 0.000 0.929 543 E CB -0.240 29.464 29.700 0.006 0.000 0.969 543 E HN 0.468 nan 8.360 nan 0.000 0.462 544 G N 1.402 110.206 108.800 0.006 0.000 2.192 544 G HA2 0.210 4.170 3.960 -0.000 0.000 0.193 544 G HA3 0.210 4.170 3.960 -0.000 0.000 0.193 544 G C 1.442 176.346 174.900 0.007 0.000 0.999 544 G CA 0.742 45.845 45.100 0.006 0.000 0.659 544 G HN 2.314 nan 8.290 nan 0.000 0.503 545 G N -0.331 108.473 108.800 0.007 0.000 2.582 545 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.288 545 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.288 545 G C 1.535 176.441 174.900 0.010 0.000 1.247 545 G CA 2.576 47.680 45.100 0.005 0.000 0.972 545 G HN 1.941 nan 8.290 nan 0.000 0.557 546 T N -1.287 113.266 114.554 -0.002 0.000 2.929 546 T HA 0.153 4.502 4.350 -0.000 0.000 0.271 546 T C 2.469 177.175 174.700 0.009 0.000 1.085 546 T CA 1.819 63.912 62.100 -0.011 0.000 1.125 546 T CB -0.562 68.277 68.868 -0.049 0.000 0.874 546 T HN 1.783 nan 8.240 nan 0.000 0.494 547 G N 0.880 109.686 108.800 0.009 0.000 2.509 547 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.218 547 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.218 547 G C 1.530 176.455 174.900 0.042 0.000 1.124 547 G CA 0.528 45.638 45.100 0.018 0.000 0.776 547 G HN 0.563 nan 8.290 nan 0.000 0.547 548 S N -0.132 115.596 115.700 0.047 0.000 2.671 548 S HA 0.088 4.558 4.470 -0.000 0.000 0.220 548 S C 0.621 175.272 174.600 0.085 0.000 0.951 548 S CA -0.596 57.636 58.200 0.052 0.000 0.932 548 S CB -0.205 63.016 63.200 0.036 0.000 0.777 548 S HN 0.625 nan 8.310 nan 0.000 0.508 549 H N 1.352 120.419 119.070 -0.004 0.000 3.157 549 H HA 0.311 4.867 4.556 -0.000 0.000 0.299 549 H C 1.312 176.670 175.328 0.050 0.000 0.961 549 H CA 1.320 57.364 56.048 -0.006 0.000 1.428 549 H CB -0.287 29.425 29.762 -0.083 0.000 1.459 549 H HN 0.263 nan 8.280 nan 0.000 0.566 550 G N 3.078 111.721 108.800 -0.262 0.000 2.176 550 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.232 550 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.232 550 G C -0.063 174.910 174.900 0.121 0.000 0.986 550 G CA 0.031 45.062 45.100 -0.115 0.000 0.643 550 G HN 0.694 nan 8.290 nan 0.000 0.522 551 V N 1.868 121.860 119.914 0.130 0.000 2.614 551 V HA 0.676 4.796 4.120 -0.000 0.000 0.291 551 V C 0.450 176.714 176.094 0.283 0.000 1.049 551 V CA 0.641 63.032 62.300 0.152 0.000 1.038 551 V CB 0.580 32.444 31.823 0.067 0.000 0.980 551 V HN 0.752 nan 8.190 nan 0.000 0.481 552 F N 5.132 125.174 119.950 0.154 0.000 2.824 552 F HA 0.976 5.503 4.527 -0.000 0.000 0.330 552 F C -1.106 174.828 175.800 0.224 0.000 1.175 552 F CA -1.458 56.649 58.000 0.179 0.000 0.974 552 F CB 1.724 40.806 39.000 0.137 0.000 1.430 552 F HN 0.423 nan 8.300 nan 0.000 0.507 553 L N -0.616 120.822 121.223 0.359 0.000 2.866 553 L HA 0.810 5.149 4.340 -0.000 0.000 0.262 553 L C -2.165 174.953 176.870 0.413 0.000 0.986 553 L CA -1.038 53.975 54.840 0.287 0.000 0.925 553 L CB 1.377 43.441 42.059 0.008 0.000 1.484 553 L HN 0.637 nan 8.230 nan 0.000 0.414 554 V N 1.373 121.568 119.914 0.469 0.000 2.540 554 V HA 0.871 4.991 4.120 -0.000 0.000 0.302 554 V C -0.304 175.892 176.094 0.169 0.000 1.035 554 V CA -0.405 62.131 62.300 0.394 0.000 0.873 554 V CB 1.718 33.918 31.823 0.627 0.000 0.992 554 V HN 1.036 nan 8.190 nan 0.000 0.428 555 R N 3.105 123.658 120.500 0.089 0.000 2.837 555 R HA 0.730 5.070 4.340 -0.000 0.000 0.271 555 R C -1.175 175.139 176.300 0.024 0.000 0.993 555 R CA -1.022 55.045 56.100 -0.056 0.000 0.931 555 R CB 2.079 32.366 30.300 -0.021 0.000 1.206 555 R HN 0.595 nan 8.270 nan 0.000 0.474 556 Q N 0.999 120.792 119.800 -0.010 0.000 2.235 556 Q HA 0.221 4.561 4.340 -0.000 0.000 0.250 556 Q C -0.309 175.722 176.000 0.053 0.000 0.909 556 Q CA -0.615 55.241 55.803 0.088 0.000 0.910 556 Q CB 1.898 30.711 28.738 0.126 0.000 1.223 556 Q HN 0.620 nan 8.270 nan 0.000 0.432 557 S N 1.205 116.941 115.700 0.061 0.000 2.573 557 S HA -0.048 4.422 4.470 -0.000 0.000 0.277 557 S C 0.553 175.170 174.600 0.029 0.000 1.346 557 S CA 0.011 58.233 58.200 0.038 0.000 1.034 557 S CB 0.514 63.736 63.200 0.038 0.000 0.879 557 S HN 0.648 nan 8.310 nan 0.000 0.528 558 E N 1.118 121.327 120.200 0.014 0.000 2.400 558 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 558 E C 1.424 178.031 176.600 0.012 0.000 1.012 558 E CA 0.906 57.313 56.400 0.011 0.000 0.875 558 E CB 0.252 29.952 29.700 0.001 0.000 0.859 558 E HN 0.895 nan 8.360 nan 0.000 0.498 559 T N -2.381 112.179 114.554 0.011 0.000 2.980 559 T HA 0.204 4.554 4.350 -0.000 0.000 0.252 559 T C 0.798 175.507 174.700 0.014 0.000 0.962 559 T CA -0.475 61.631 62.100 0.010 0.000 0.932 559 T CB 0.240 69.110 68.868 0.003 0.000 1.188 559 T HN -0.166 nan 8.240 nan 0.000 0.500 560 R N 1.848 122.359 120.500 0.018 0.000 2.229 560 R HA 0.592 4.932 4.340 -0.000 0.000 0.328 560 R C -0.334 175.983 176.300 0.028 0.000 1.009 560 R CA -0.780 55.333 56.100 0.021 0.000 0.864 560 R CB 1.241 31.554 30.300 0.022 0.000 1.085 560 R HN 0.143 nan 8.270 nan 0.000 0.453 561 R N 1.289 121.804 120.500 0.026 0.000 2.570 561 R HA 0.048 4.388 4.340 -0.000 0.000 0.277 561 R C 0.733 177.053 176.300 0.032 0.000 1.039 561 R CA 1.500 57.617 56.100 0.029 0.000 1.065 561 R CB 0.281 30.595 30.300 0.024 0.000 0.964 561 R HN 0.883 nan 8.270 nan 0.000 0.428 562 G N 2.660 111.482 108.800 0.038 0.000 2.225 562 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.267 562 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.267 562 G C -0.551 174.375 174.900 0.044 0.000 1.024 562 G CA 0.643 45.767 45.100 0.039 0.000 0.784 562 G HN 0.620 nan 8.290 nan 0.000 0.507 563 E N -1.324 118.908 120.200 0.053 0.000 2.317 563 E HA 0.626 4.976 4.350 -0.000 0.000 0.270 563 E C -0.373 176.275 176.600 0.081 0.000 0.885 563 E CA -0.720 55.715 56.400 0.058 0.000 0.760 563 E CB 2.129 31.858 29.700 0.048 0.000 1.227 563 E HN 0.182 nan 8.360 nan 0.000 0.434 564 C N 0.907 120.263 119.300 0.093 0.000 2.871 564 C HA 0.741 5.201 4.460 -0.000 0.000 0.351 564 C C -0.603 174.454 174.990 0.111 0.000 1.338 564 C CA -0.490 58.604 59.018 0.127 0.000 1.686 564 C CB 1.749 29.601 27.740 0.185 0.000 2.135 564 C HN 0.495 nan 8.230 nan 0.000 0.476 565 V N 1.684 121.676 119.914 0.130 0.000 2.668 565 V HA 0.408 4.528 4.120 -0.000 0.000 0.304 565 V C -0.924 175.273 176.094 0.172 0.000 1.071 565 V CA -0.316 62.067 62.300 0.139 0.000 0.894 565 V CB 1.660 33.563 31.823 0.134 0.000 1.008 565 V HN 0.640 nan 8.190 nan 0.000 0.425 566 L N 4.715 126.046 121.223 0.180 0.000 2.282 566 L HA 0.579 4.919 4.340 -0.000 0.000 0.287 566 L C 0.256 177.294 176.870 0.280 0.000 1.075 566 L CA 0.860 55.830 54.840 0.216 0.000 0.839 566 L CB 0.954 43.100 42.059 0.145 0.000 1.219 566 L HN 0.732 nan 8.230 nan 0.000 0.434 567 T N 6.669 121.367 114.554 0.239 0.000 2.767 567 T HA 0.576 4.926 4.350 -0.000 0.000 0.288 567 T C -0.563 174.249 174.700 0.185 0.000 0.963 567 T CA 0.017 62.163 62.100 0.076 0.000 1.019 567 T CB 0.169 69.055 68.868 0.029 0.000 0.923 567 T HN 0.441 nan 8.240 nan 0.000 0.468 568 F N 1.158 121.075 119.950 -0.056 0.000 2.629 568 F HA 0.654 5.181 4.527 -0.000 0.000 0.316 568 F C -0.558 175.231 175.800 -0.018 0.000 1.081 568 F CA -1.458 56.553 58.000 0.019 0.000 0.954 568 F CB 1.335 40.358 39.000 0.039 0.000 1.337 568 F HN 0.250 nan 8.300 nan 0.000 0.474 569 N N 1.634 120.443 118.700 0.181 0.000 2.422 569 N HA 0.241 4.981 4.740 -0.000 0.000 0.266 569 N C -2.050 173.590 175.510 0.216 0.000 1.007 569 N CA -0.214 52.888 53.050 0.087 0.000 0.941 569 N CB 0.978 39.511 38.487 0.078 0.000 1.115 569 N HN 0.707 nan 8.380 nan 0.000 0.492 570 F N 3.107 123.089 119.950 0.053 0.000 2.403 570 F HA 0.284 4.811 4.527 0.000 0.000 0.355 570 F C 0.878 176.834 175.800 0.259 0.000 1.119 570 F CA 0.066 58.202 58.000 0.226 0.000 1.007 570 F CB 0.743 39.844 39.000 0.169 0.000 1.194 570 F HN 0.646 nan 8.300 nan 0.000 0.443 571 Q N 3.234 122.986 119.800 -0.080 0.000 2.408 571 Q HA -0.060 4.280 4.340 -0.000 0.000 0.290 571 Q C 1.400 177.357 176.000 -0.072 0.000 1.221 571 Q CA 1.743 57.382 55.803 -0.272 0.000 0.895 571 Q CB -2.639 25.761 28.738 -0.563 0.000 1.241 571 Q HN 2.558 nan 8.270 nan 0.000 0.494 572 G N -2.403 106.407 108.800 0.017 0.000 2.179 572 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.220 572 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.220 572 G C 0.153 175.072 174.900 0.031 0.000 0.990 572 G CA 0.357 45.468 45.100 0.017 0.000 0.646 572 G HN 1.072 nan 8.290 nan 0.000 0.517 573 K N 0.414 120.851 120.400 0.061 0.000 2.324 573 K HA 0.725 5.045 4.320 -0.000 0.000 0.253 573 K C 0.177 176.753 176.600 -0.040 0.000 0.932 573 K CA -0.189 56.120 56.287 0.036 0.000 0.799 573 K CB 2.197 34.745 32.500 0.081 0.000 1.154 573 K HN 0.488 nan 8.250 nan 0.000 0.425 574 A N 3.540 126.301 122.820 -0.098 0.000 2.454 574 A HA 0.219 4.539 4.320 -0.000 0.000 0.260 574 A C -0.338 176.984 177.584 -0.436 0.000 1.106 574 A CA -0.013 51.873 52.037 -0.252 0.000 0.780 574 A CB 0.166 19.070 19.000 -0.159 0.000 1.044 574 A HN 0.461 nan 8.150 nan 0.000 0.498 575 K N 1.627 121.551 120.400 -0.794 0.000 2.281 575 K HA 0.557 4.877 4.320 -0.000 0.000 0.242 575 K C -0.943 175.039 176.600 -1.031 0.000 0.971 575 K CA -0.535 55.212 56.287 -0.900 0.000 0.834 575 K CB 1.431 33.066 32.500 -1.440 0.000 1.181 575 K HN 0.811 nan 8.250 nan 0.000 0.435 576 H N 1.167 120.087 119.070 -0.249 0.000 3.018 576 H HA 0.294 4.850 4.556 -0.000 0.000 0.334 576 H C -0.914 174.428 175.328 0.024 0.000 0.983 576 H CA -0.541 55.464 56.048 -0.072 0.000 1.363 576 H CB 1.762 31.494 29.762 -0.051 0.000 1.668 576 H HN 0.207 nan 8.280 nan 0.000 0.513 577 L N 3.879 125.226 121.223 0.206 0.000 2.298 577 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 577 L C 0.131 177.086 176.870 0.143 0.000 1.013 577 L CA -0.677 54.273 54.840 0.183 0.000 0.824 577 L CB 0.978 43.173 42.059 0.226 0.000 1.221 577 L HN 0.459 nan 8.230 nan 0.000 0.418 578 R N 4.762 125.325 120.500 0.106 0.000 2.491 578 R HA 0.450 4.789 4.340 -0.000 0.000 0.283 578 R C -1.008 175.337 176.300 0.074 0.000 1.072 578 R CA -0.086 56.063 56.100 0.083 0.000 1.048 578 R CB 0.619 30.955 30.300 0.060 0.000 0.983 578 R HN 0.508 nan 8.270 nan 0.000 0.450 579 L N 1.207 122.471 121.223 0.068 0.000 2.362 579 L HA 0.361 4.701 4.340 -0.000 0.000 0.275 579 L C -0.093 176.803 176.870 0.044 0.000 0.998 579 L CA -0.639 54.232 54.840 0.051 0.000 0.820 579 L CB 2.031 44.115 42.059 0.043 0.000 1.270 579 L HN 0.503 nan 8.230 nan 0.000 0.415 580 S N 4.097 119.817 115.700 0.033 0.000 2.433 580 S HA 0.729 5.199 4.470 -0.000 0.000 0.310 580 S C -0.662 173.954 174.600 0.028 0.000 1.097 580 S CA -0.483 57.736 58.200 0.032 0.000 1.103 580 S CB 0.362 63.580 63.200 0.029 0.000 0.992 580 S HN 0.442 nan 8.310 nan 0.000 0.469 581 L N 4.870 126.108 121.223 0.025 0.000 2.362 581 L HA 0.594 4.934 4.340 -0.000 0.000 0.271 581 L C -0.114 176.767 176.870 0.018 0.000 1.002 581 L CA -1.048 53.801 54.840 0.014 0.000 0.818 581 L CB 1.910 43.970 42.059 0.002 0.000 1.298 581 L HN 0.697 nan 8.230 nan 0.000 0.420 582 N N 1.427 120.136 118.700 0.015 0.000 2.592 582 N HA 0.463 5.203 4.740 -0.000 0.000 0.292 582 N C 0.642 176.159 175.510 0.012 0.000 1.260 582 N CA -0.287 52.772 53.050 0.016 0.000 0.910 582 N CB 0.872 39.369 38.487 0.016 0.000 1.257 582 N HN 0.541 nan 8.380 nan 0.000 0.569 583 A N -0.297 122.530 122.820 0.012 0.000 1.958 583 A HA -0.089 4.231 4.320 -0.000 0.000 0.221 583 A C 1.940 179.532 177.584 0.012 0.000 1.178 583 A CA 2.427 54.471 52.037 0.012 0.000 0.642 583 A CB -1.593 17.414 19.000 0.011 0.000 0.816 583 A HN 0.906 nan 8.150 nan 0.000 0.453 584 A N -2.144 120.683 122.820 0.012 0.000 2.235 584 A HA 0.398 4.718 4.320 -0.000 0.000 0.208 584 A C 1.880 179.475 177.584 0.019 0.000 1.172 584 A CA 1.217 53.263 52.037 0.015 0.000 0.786 584 A CB -0.975 18.032 19.000 0.012 0.000 0.804 584 A HN 1.990 nan 8.150 nan 0.000 0.479 585 G N -1.235 107.572 108.800 0.011 0.000 2.159 585 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.256 585 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.256 585 G C 0.070 174.967 174.900 -0.005 0.000 0.977 585 G CA 0.306 45.405 45.100 -0.001 0.000 0.652 585 G HN 0.645 nan 8.290 nan 0.000 0.531 586 Q N -0.498 119.308 119.800 0.011 0.000 2.332 586 Q HA 0.456 4.796 4.340 -0.000 0.000 0.263 586 Q C 0.206 176.221 176.000 0.025 0.000 0.979 586 Q CA 0.182 55.999 55.803 0.024 0.000 0.885 586 Q CB 1.667 30.420 28.738 0.025 0.000 1.218 586 Q HN 0.412 nan 8.270 nan 0.000 0.405 587 C N 4.147 123.475 119.300 0.047 0.000 2.298 587 C HA 0.501 4.960 4.460 -0.000 0.000 0.323 587 C C -0.431 174.625 174.990 0.109 0.000 1.284 587 C CA -0.488 58.560 59.018 0.051 0.000 1.577 587 C CB 0.259 27.992 27.740 -0.012 0.000 2.249 587 C HN 0.844 nan 8.230 nan 0.000 0.497 588 R N 4.482 125.017 120.500 0.059 0.000 2.514 588 R HA 0.744 5.084 4.340 -0.000 0.000 0.301 588 R C -1.613 174.670 176.300 -0.028 0.000 0.962 588 R CA -0.395 55.694 56.100 -0.018 0.000 0.882 588 R CB 1.578 31.878 30.300 -0.001 0.000 1.143 588 R HN 0.614 nan 8.270 nan 0.000 0.452 589 V N 5.889 125.749 119.914 -0.091 0.000 2.327 589 V HA 0.183 4.303 4.120 -0.000 0.000 0.272 589 V C 0.332 176.345 176.094 -0.134 0.000 1.019 589 V CA -0.481 61.799 62.300 -0.033 0.000 0.814 589 V CB 0.597 32.478 31.823 0.097 0.000 1.040 589 V HN 1.059 nan 8.190 nan 0.000 0.440 590 Q N 1.886 121.635 119.800 -0.086 0.000 1.885 590 Q HA -0.330 4.010 4.340 -0.000 0.000 0.356 590 Q C 1.485 177.409 176.000 -0.127 0.000 0.719 590 Q CA 2.316 58.091 55.803 -0.048 0.000 0.957 590 Q CB -0.917 27.853 28.738 0.053 0.000 2.506 590 Q HN 1.048 nan 8.270 nan 0.000 0.741 591 H N 0.792 119.765 119.070 -0.162 0.000 2.563 591 H HA 0.315 4.871 4.556 -0.000 0.000 0.264 591 H C 0.654 175.741 175.328 -0.401 0.000 0.957 591 H CA 0.216 56.133 56.048 -0.219 0.000 1.173 591 H CB 0.030 29.727 29.762 -0.108 0.000 1.420 591 H HN 0.216 nan 8.280 nan 0.000 0.551 592 L N 2.842 123.551 121.223 -0.857 0.000 2.326 592 L HA 0.234 4.574 4.340 -0.000 0.000 0.278 592 L C -0.107 176.221 176.870 -0.902 0.000 1.092 592 L CA -0.305 54.032 54.840 -0.837 0.000 0.810 592 L CB 0.888 42.510 42.059 -0.729 0.000 1.153 592 L HN 0.214 nan 8.230 nan 0.000 0.439 593 H N 3.736 122.409 119.070 -0.661 0.000 2.539 593 H HA 0.446 5.002 4.556 -0.000 0.000 0.332 593 H C -1.022 173.862 175.328 -0.740 0.000 1.031 593 H CA -0.391 55.356 56.048 -0.501 0.000 1.206 593 H CB 1.582 31.171 29.762 -0.288 0.000 1.446 593 H HN 0.299 nan 8.280 nan 0.000 0.496 594 F N 0.947 120.845 119.950 -0.087 0.000 2.561 594 F HA 0.181 4.708 4.527 -0.000 0.000 0.321 594 F C 1.441 177.198 175.800 -0.071 0.000 1.065 594 F CA -0.823 57.099 58.000 -0.131 0.000 0.934 594 F CB 1.614 40.483 39.000 -0.217 0.000 1.215 594 F HN 0.335 nan 8.300 nan 0.000 0.471 595 Q N 0.568 120.446 119.800 0.131 0.000 2.435 595 Q HA 0.082 4.422 4.340 -0.000 0.000 0.207 595 Q C 0.021 176.064 176.000 0.072 0.000 0.956 595 Q CA 0.397 56.244 55.803 0.075 0.000 0.917 595 Q CB -0.002 28.772 28.738 0.060 0.000 0.997 595 Q HN 0.682 nan 8.270 nan 0.000 0.497 596 S N -2.175 113.566 115.700 0.067 0.000 2.595 596 S HA 0.340 4.810 4.470 -0.000 0.000 0.270 596 S C 0.366 174.864 174.600 -0.170 0.000 1.145 596 S CA -0.821 57.370 58.200 -0.015 0.000 0.825 596 S CB 0.161 63.439 63.200 0.131 0.000 1.107 596 S HN 0.040 nan 8.310 nan 0.000 0.461 597 I N 0.312 120.633 120.570 -0.415 0.000 2.493 597 I HA 0.006 4.176 4.170 -0.000 0.000 0.254 597 I C 1.396 177.151 176.117 -0.603 0.000 1.160 597 I CA 1.116 62.097 61.300 -0.531 0.000 1.445 597 I CB -0.215 37.438 38.000 -0.578 0.000 1.086 597 I HN 0.711 nan 8.210 nan 0.000 0.433 598 F N 0.829 120.668 119.950 -0.185 0.000 2.146 598 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 598 F C 2.238 177.909 175.800 -0.217 0.000 1.096 598 F CA 1.012 58.906 58.000 -0.176 0.000 1.275 598 F CB -0.631 38.324 39.000 -0.076 0.000 1.008 598 F HN 0.098 nan 8.300 nan 0.000 0.480 599 D N 0.162 120.540 120.400 -0.038 0.000 2.144 599 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 599 D C 2.320 178.334 176.300 -0.476 0.000 0.978 599 D CA 0.948 54.891 54.000 -0.094 0.000 0.833 599 D CB -0.432 40.403 40.800 0.058 0.000 0.961 599 D HN 0.150 nan 8.370 nan 0.000 0.470 600 M N 0.681 119.734 119.600 -0.910 0.000 2.080 600 M HA -0.151 4.329 4.480 -0.000 0.000 0.260 600 M C 2.097 177.726 176.300 -1.119 0.000 1.068 600 M CA 1.243 55.447 55.300 -1.826 0.000 1.109 600 M CB -0.553 31.226 32.600 -1.368 0.000 1.342 600 M HN 0.003 nan 8.290 nan 0.000 0.405 601 L N -0.184 120.626 121.223 -0.690 0.000 2.046 601 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 601 L C 2.328 178.995 176.870 -0.337 0.000 1.077 601 L CA 1.355 55.872 54.840 -0.539 0.000 0.747 601 L CB -0.707 40.986 42.059 -0.610 0.000 0.896 601 L HN 0.357 nan 8.230 nan 0.000 0.432 602 E N -1.094 118.968 120.200 -0.230 0.000 2.150 602 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 602 E C 2.057 178.625 176.600 -0.054 0.000 0.985 602 E CA 0.757 57.103 56.400 -0.090 0.000 0.814 602 E CB -0.151 29.540 29.700 -0.015 0.000 0.752 602 E HN 0.506 nan 8.360 nan 0.000 0.466 603 H N 0.080 119.013 119.070 -0.228 0.000 2.389 603 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 603 H C 1.352 176.723 175.328 0.072 0.000 1.081 603 H CA 1.082 57.077 56.048 -0.089 0.000 1.345 603 H CB -0.079 29.519 29.762 -0.272 0.000 1.393 603 H HN 0.205 nan 8.280 nan 0.000 0.520 604 F N 0.231 120.145 119.950 -0.059 0.000 2.797 604 F HA 0.114 4.641 4.527 -0.000 0.000 0.302 604 F C 2.310 177.987 175.800 -0.205 0.000 1.130 604 F CA -0.256 57.660 58.000 -0.141 0.000 1.387 604 F CB 0.304 39.139 39.000 -0.275 0.000 1.107 604 F HN 0.060 nan 8.300 nan 0.000 0.577 605 R N -0.694 119.800 120.500 -0.009 0.000 2.140 605 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 605 R C 1.807 178.068 176.300 -0.066 0.000 1.059 605 R CA 0.703 56.773 56.100 -0.050 0.000 1.000 605 R CB 0.047 30.325 30.300 -0.036 0.000 0.910 605 R HN 0.151 nan 8.270 nan 0.000 0.455 606 V N -0.457 119.390 119.914 -0.112 0.000 2.672 606 V HA 0.006 4.126 4.120 -0.000 0.000 0.242 606 V C 0.095 175.943 176.094 -0.409 0.000 1.059 606 V CA 0.848 62.979 62.300 -0.281 0.000 1.081 606 V CB -0.115 31.461 31.823 -0.412 0.000 0.752 606 V HN 0.215 nan 8.190 nan 0.000 0.472 607 H N 1.641 120.632 119.070 -0.131 0.000 2.467 607 H HA 0.414 4.970 4.556 0.000 0.000 0.326 607 H C -2.514 172.827 175.328 0.022 0.000 1.094 607 H CA -2.403 53.596 56.048 -0.081 0.000 1.253 607 H CB 0.635 30.269 29.762 -0.214 0.000 1.439 607 H HN 0.169 nan 8.280 nan 0.000 0.479 608 P HA 0.006 nan 4.420 nan 0.000 0.269 608 P C -0.087 177.159 177.300 -0.089 0.000 1.209 608 P CA -0.020 63.074 63.100 -0.009 0.000 0.776 608 P CB 1.148 32.863 31.700 0.025 0.000 0.876 609 I N 4.826 125.181 120.570 -0.359 0.000 2.517 609 I HA 0.034 4.203 4.170 -0.000 0.000 0.285 609 I C -1.244 174.729 176.117 -0.240 0.000 1.106 609 I CA -1.633 59.301 61.300 -0.609 0.000 1.402 609 I CB 0.137 37.613 38.000 -0.874 0.000 1.399 609 I HN 0.178 nan 8.210 nan 0.000 0.535 610 P HA 0.152 nan 4.420 nan 0.000 0.235 610 P C -0.352 176.932 177.300 -0.025 0.000 1.765 610 P CA 0.033 63.129 63.100 -0.005 0.000 1.034 610 P CB -0.152 31.605 31.700 0.094 0.000 1.984 611 L N 1.231 122.408 121.223 -0.076 0.000 2.452 611 L HA 0.125 4.465 4.340 -0.000 0.000 0.267 611 L C 1.917 178.750 176.870 -0.063 0.000 1.188 611 L CA -0.298 54.491 54.840 -0.086 0.000 0.821 611 L CB 0.563 42.517 42.059 -0.175 0.000 1.102 611 L HN 0.135 nan 8.230 nan 0.000 0.470 612 E N 0.787 120.955 120.200 -0.053 0.000 2.045 612 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 612 E C 2.085 178.651 176.600 -0.057 0.000 0.968 612 E CA 1.435 57.812 56.400 -0.038 0.000 0.813 612 E CB 0.040 29.726 29.700 -0.023 0.000 0.780 612 E HN 0.818 nan 8.360 nan 0.000 0.455 613 S N 0.358 116.010 115.700 -0.081 0.000 2.383 613 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 613 S C 2.236 176.750 174.600 -0.143 0.000 1.026 613 S CA 1.153 59.299 58.200 -0.091 0.000 0.981 613 S CB -0.754 62.389 63.200 -0.095 0.000 0.818 613 S HN 0.257 nan 8.310 nan 0.000 0.472 614 G N 1.977 110.613 108.800 -0.273 0.000 2.462 614 G HA2 0.178 4.138 3.960 -0.000 0.000 0.220 614 G HA3 0.178 4.138 3.960 -0.000 0.000 0.220 614 G C 0.897 175.738 174.900 -0.098 0.000 1.121 614 G CA 0.188 45.016 45.100 -0.453 0.000 0.758 614 G HN 0.925 nan 8.290 nan 0.000 0.559 615 G N -0.206 108.565 108.800 -0.048 0.000 2.824 615 G HA2 0.255 4.215 3.960 -0.000 0.000 0.295 615 G HA3 0.255 4.215 3.960 -0.000 0.000 0.295 615 G C 0.542 175.481 174.900 0.066 0.000 0.371 615 G CA 1.212 46.321 45.100 0.015 0.000 1.167 615 G HN 1.259 nan 8.290 nan 0.000 0.196 616 S N 0.578 116.330 115.700 0.088 0.000 6.648 616 S HA -0.131 4.339 4.470 -0.000 0.000 0.070 616 S C 0.980 175.655 174.600 0.126 0.000 1.620 616 S CA 1.094 59.353 58.200 0.099 0.000 2.244 616 S CB -1.275 61.992 63.200 0.111 0.000 0.676 616 S HN 2.225 nan 8.310 nan 0.000 0.508 617 S N 3.007 118.811 115.700 0.173 0.000 2.593 617 S HA 0.571 5.041 4.470 -0.000 0.000 0.269 617 S C -0.436 174.327 174.600 0.271 0.000 1.334 617 S CA -0.306 57.981 58.200 0.145 0.000 1.015 617 S CB 0.432 63.643 63.200 0.017 0.000 0.912 617 S HN 0.578 nan 8.310 nan 0.000 0.541 618 D N -0.202 120.319 120.400 0.203 0.000 2.437 618 D HA 0.611 5.250 4.640 -0.000 0.000 0.259 618 D C -0.817 175.706 176.300 0.371 0.000 1.118 618 D CA -0.431 53.718 54.000 0.249 0.000 1.017 618 D CB 1.758 42.636 40.800 0.130 0.000 1.120 618 D HN 0.428 nan 8.370 nan 0.000 0.541 619 V N 0.766 120.837 119.914 0.262 0.000 2.697 619 V HA 0.422 4.542 4.120 -0.000 0.000 0.300 619 V C -1.147 174.894 176.094 -0.088 0.000 1.115 619 V CA -0.532 61.850 62.300 0.137 0.000 0.912 619 V CB 1.563 33.521 31.823 0.226 0.000 1.024 619 V HN 0.411 nan 8.190 nan 0.000 0.431 620 V N 4.761 124.612 119.914 -0.104 0.000 2.960 620 V HA 0.687 4.807 4.120 -0.000 0.000 0.315 620 V C -0.235 175.771 176.094 -0.147 0.000 1.087 620 V CA -1.139 61.083 62.300 -0.131 0.000 0.982 620 V CB 2.007 33.793 31.823 -0.061 0.000 1.039 620 V HN 0.811 nan 8.190 nan 0.000 0.437 621 L N 2.978 124.098 121.223 -0.171 0.000 2.477 621 L HA 0.251 4.591 4.340 -0.000 0.000 0.272 621 L C 0.916 177.822 176.870 0.059 0.000 1.157 621 L CA -0.046 54.725 54.840 -0.115 0.000 0.889 621 L CB 1.025 42.825 42.059 -0.432 0.000 1.158 621 L HN 0.646 nan 8.230 nan 0.000 0.473 622 V N 1.341 121.350 119.914 0.157 0.000 2.743 622 V HA 0.094 4.214 4.120 -0.000 0.000 0.237 622 V C 0.760 176.954 176.094 0.166 0.000 1.113 622 V CA 1.034 63.410 62.300 0.127 0.000 1.141 622 V CB 1.015 32.880 31.823 0.070 0.000 0.873 622 V HN 0.918 nan 8.190 nan 0.000 0.486 623 S N -0.261 115.546 115.700 0.179 0.000 2.671 623 S HA 0.725 5.195 4.470 -0.000 0.000 0.277 623 S C -1.304 173.216 174.600 -0.132 0.000 1.165 623 S CA -0.622 57.579 58.200 0.003 0.000 0.822 623 S CB 2.131 65.266 63.200 -0.109 0.000 1.150 623 S HN 0.428 nan 8.310 nan 0.000 0.479 624 Y N -1.283 118.865 120.300 -0.254 0.000 2.602 624 Y HA 0.829 5.379 4.550 0.000 0.000 0.342 624 Y C -0.949 174.862 175.900 -0.149 0.000 1.029 624 Y CA -1.731 56.071 58.100 -0.497 0.000 1.080 624 Y CB 0.509 38.543 38.460 -0.710 0.000 1.284 624 Y HN 0.505 nan 8.280 nan 0.000 0.485 625 V N 4.890 124.912 119.914 0.180 0.000 2.455 625 V HA 0.270 4.390 4.120 -0.000 0.000 0.273 625 V C -1.992 174.404 176.094 0.503 0.000 1.045 625 V CA -1.646 60.790 62.300 0.226 0.000 0.976 625 V CB 0.693 32.585 31.823 0.115 0.000 0.993 625 V HN 0.660 nan 8.190 nan 0.000 0.475 626 P HA 0.191 nan 4.420 nan 0.000 0.275 626 P C -0.270 177.103 177.300 0.121 0.000 1.227 626 P CA -0.113 63.178 63.100 0.318 0.000 0.781 626 P CB 1.214 33.045 31.700 0.218 0.000 0.906 627 S N 0.000 115.588 115.700 -0.187 0.000 2.498 627 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 627 S CA 0.000 57.961 58.200 -0.398 0.000 1.107 627 S CB 0.000 62.746 63.200 -0.757 0.000 0.593 627 S HN 0.000 nan 8.310 nan 0.000 0.517