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_C 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 0.000 176.060 176.000 0.099 0.000 1.003 520 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 520 Q CB 0.000 28.676 28.738 -0.104 0.000 1.108 521 P HA 0.469 nan 4.420 nan 0.000 0.276 521 P C 0.751 178.096 177.300 0.075 0.000 1.252 521 P CA -0.599 62.534 63.100 0.055 0.000 0.802 521 P CB 0.978 32.678 31.700 -0.001 0.000 1.035 522 L N 0.831 122.009 121.223 -0.074 0.000 2.051 522 L HA -0.250 4.090 4.340 -0.000 0.000 0.214 522 L C 2.595 179.125 176.870 -0.567 0.000 1.076 522 L CA 2.368 56.982 54.840 -0.377 0.000 0.758 522 L CB -0.789 40.783 42.059 -0.812 0.000 0.890 522 L HN 0.593 nan 8.230 nan 0.000 0.433 523 S N -0.679 114.780 115.700 -0.402 0.000 2.462 523 S HA -0.154 4.316 4.470 -0.000 0.000 0.243 523 S C 1.772 176.353 174.600 -0.032 0.000 1.003 523 S CA 1.136 59.289 58.200 -0.079 0.000 0.970 523 S CB -0.711 62.512 63.200 0.039 0.000 0.762 523 S HN 0.506 nan 8.310 nan 0.000 0.510 524 G N -0.903 107.840 108.800 -0.096 0.000 2.683 524 G HA2 0.207 4.167 3.960 -0.000 0.000 0.213 524 G HA3 0.207 4.167 3.960 -0.000 0.000 0.213 524 G C -0.015 174.669 174.900 -0.360 0.000 1.142 524 G CA -0.411 44.571 45.100 -0.198 0.000 0.793 524 G HN 0.519 nan 8.290 nan 0.000 0.534 525 Y N 1.299 121.332 120.300 -0.446 0.000 2.425 525 Y HA 0.183 4.733 4.550 -0.000 0.000 0.331 525 Y C -0.676 174.770 175.900 -0.757 0.000 1.157 525 Y CA -2.090 55.566 58.100 -0.740 0.000 1.372 525 Y CB 1.196 38.835 38.460 -1.367 0.000 1.253 525 Y HN -0.013 nan 8.280 nan 0.000 0.536 526 P HA -0.197 nan 4.420 nan 0.000 0.219 526 P C 0.856 177.758 177.300 -0.663 0.000 1.146 526 P CA 1.832 64.629 63.100 -0.506 0.000 0.808 526 P CB 0.017 31.530 31.700 -0.311 0.000 0.779 527 W N -2.519 118.484 121.300 -0.495 0.000 3.290 527 W HA 0.308 4.968 4.660 -0.000 0.000 0.287 527 W C -0.005 176.625 176.519 0.185 0.000 1.288 527 W CA -0.750 56.385 57.345 -0.350 0.000 1.725 527 W CB -1.035 28.247 29.460 -0.297 0.000 1.103 527 W HN -0.220 nan 8.180 nan 0.000 0.670 528 F N 3.080 122.976 119.950 -0.089 0.000 2.424 528 F HA 0.271 4.798 4.527 -0.000 0.000 0.356 528 F C 1.146 176.954 175.800 0.013 0.000 1.110 528 F CA -0.347 57.708 58.000 0.090 0.000 1.161 528 F CB 0.535 39.427 39.000 -0.179 0.000 1.115 528 F HN -0.057 nan 8.300 nan 0.000 0.507 529 H N 4.799 123.610 119.070 -0.432 0.000 2.528 529 H HA 0.242 4.798 4.556 -0.000 0.000 0.282 529 H C 1.306 176.371 175.328 -0.438 0.000 1.097 529 H CA 0.249 56.110 56.048 -0.311 0.000 1.121 529 H CB 0.159 29.836 29.762 -0.142 0.000 1.590 529 H HN 0.937 nan 8.280 nan 0.000 0.553 530 G N 1.791 110.065 108.800 -0.877 0.000 2.575 530 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.267 530 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.267 530 G C 0.394 175.140 174.900 -0.258 0.000 1.264 530 G CA 0.139 44.951 45.100 -0.480 0.000 0.935 530 G HN 0.402 nan 8.290 nan 0.000 0.568 531 M N 0.588 120.138 119.600 -0.082 0.000 3.742 531 M HA 0.456 4.936 4.480 -0.000 0.000 0.197 531 M C 0.362 176.647 176.300 -0.024 0.000 1.417 531 M CA -0.449 54.831 55.300 -0.034 0.000 1.653 531 M CB -0.662 31.941 32.600 0.005 0.000 1.079 531 M HN 0.513 nan 8.290 nan 0.000 0.558 532 L N 2.122 123.325 121.223 -0.033 0.000 2.367 532 L HA 0.311 4.651 4.340 -0.000 0.000 0.275 532 L C 0.399 177.266 176.870 -0.004 0.000 1.129 532 L CA 0.224 55.062 54.840 -0.004 0.000 0.839 532 L CB 1.137 43.205 42.059 0.014 0.000 1.133 532 L HN 0.586 nan 8.230 nan 0.000 0.453 533 S N 4.605 120.304 115.700 -0.001 0.000 2.573 533 S HA 0.091 4.561 4.470 -0.000 0.000 0.277 533 S C 1.285 175.881 174.600 -0.007 0.000 1.346 533 S CA 0.186 58.381 58.200 -0.008 0.000 1.034 533 S CB 0.482 63.678 63.200 -0.006 0.000 0.879 533 S HN 0.869 nan 8.310 nan 0.000 0.528 534 R N 0.402 120.882 120.500 -0.033 0.000 2.103 534 R HA -0.147 4.193 4.340 -0.000 0.000 0.242 534 R C 2.094 178.394 176.300 0.001 0.000 1.142 534 R CA 1.735 57.797 56.100 -0.063 0.000 0.960 534 R CB -0.573 29.615 30.300 -0.187 0.000 0.858 534 R HN 0.728 nan 8.270 nan 0.000 0.439 535 L N 1.369 122.586 121.223 -0.010 0.000 2.017 535 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 535 L C 2.254 179.138 176.870 0.024 0.000 1.073 535 L CA 1.979 56.825 54.840 0.011 0.000 0.745 535 L CB -0.570 41.488 42.059 -0.002 0.000 0.894 535 L HN 0.064 nan 8.230 nan 0.000 0.432 536 K N -0.006 120.403 120.400 0.016 0.000 2.097 536 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 536 K C 1.963 178.569 176.600 0.009 0.000 1.049 536 K CA 1.543 57.838 56.287 0.014 0.000 0.933 536 K CB -0.556 31.953 32.500 0.014 0.000 0.717 536 K HN 0.406 nan 8.250 nan 0.000 0.442 537 A N 0.485 123.315 122.820 0.016 0.000 1.898 537 A HA -0.013 4.306 4.320 -0.000 0.000 0.216 537 A C 2.375 179.964 177.584 0.008 0.000 1.181 537 A CA 1.910 53.945 52.037 -0.003 0.000 0.620 537 A CB -1.048 17.976 19.000 0.040 0.000 0.819 537 A HN 0.406 nan 8.150 nan 0.000 0.442 538 A N -0.433 122.429 122.820 0.069 0.000 1.883 538 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 538 A C 2.122 179.708 177.584 0.003 0.000 1.186 538 A CA 1.721 53.779 52.037 0.035 0.000 0.624 538 A CB -0.683 18.377 19.000 0.100 0.000 0.822 538 A HN 0.658 nan 8.150 nan 0.000 0.444 539 Q N -0.421 119.386 119.800 0.011 0.000 2.135 539 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 539 Q C 2.113 178.112 176.000 -0.002 0.000 0.981 539 Q CA 1.456 57.262 55.803 0.006 0.000 0.856 539 Q CB -0.384 28.360 28.738 0.010 0.000 0.902 539 Q HN 0.686 nan 8.270 nan 0.000 0.425 540 L N 0.336 121.551 121.223 -0.014 0.000 2.027 540 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 540 L C 2.487 179.343 176.870 -0.023 0.000 1.074 540 L CA 1.071 55.898 54.840 -0.022 0.000 0.745 540 L CB -0.673 41.350 42.059 -0.060 0.000 0.898 540 L HN 0.221 nan 8.230 nan 0.000 0.433 541 V N -3.155 116.740 119.914 -0.032 0.000 2.970 541 V HA -0.128 3.992 4.120 -0.000 0.000 0.260 541 V C 2.044 178.137 176.094 -0.001 0.000 1.100 541 V CA 1.036 63.327 62.300 -0.015 0.000 1.122 541 V CB -0.514 31.300 31.823 -0.014 0.000 0.721 541 V HN 0.345 nan 8.190 nan 0.000 0.483 542 L N 0.691 121.911 121.223 -0.005 0.000 2.313 542 L HA 0.193 4.533 4.340 -0.000 0.000 0.214 542 L C 1.793 178.667 176.870 0.008 0.000 1.119 542 L CA 0.730 55.572 54.840 0.003 0.000 0.809 542 L CB -0.834 41.226 42.059 0.001 0.000 0.933 542 L HN 0.598 nan 8.230 nan 0.000 0.449 543 E N 0.918 121.121 120.200 0.006 0.000 2.606 543 E HA 0.292 4.642 4.350 -0.000 0.000 0.248 543 E C 1.156 177.761 176.600 0.009 0.000 1.005 543 E CA 0.543 56.948 56.400 0.008 0.000 0.946 543 E CB -0.537 29.167 29.700 0.008 0.000 0.928 543 E HN 0.499 nan 8.360 nan 0.000 0.494 544 G N 1.629 110.435 108.800 0.009 0.000 2.148 544 G HA2 0.210 4.170 3.960 -0.000 0.000 0.203 544 G HA3 0.210 4.170 3.960 -0.000 0.000 0.203 544 G C 1.414 176.320 174.900 0.011 0.000 0.993 544 G CA 0.662 45.767 45.100 0.009 0.000 0.661 544 G HN 2.306 nan 8.290 nan 0.000 0.518 545 G N -0.357 108.449 108.800 0.011 0.000 2.574 545 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.295 545 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.295 545 G C 1.579 176.489 174.900 0.017 0.000 1.300 545 G CA 2.440 47.546 45.100 0.011 0.000 0.944 545 G HN 2.037 nan 8.290 nan 0.000 0.551 546 T N -1.765 112.792 114.554 0.006 0.000 2.996 546 T HA 0.114 4.464 4.350 -0.000 0.000 0.271 546 T C 2.374 177.084 174.700 0.016 0.000 1.126 546 T CA 1.782 63.882 62.100 -0.000 0.000 1.103 546 T CB -0.555 68.286 68.868 -0.044 0.000 0.870 546 T HN 1.799 nan 8.240 nan 0.000 0.528 547 G N 0.612 109.421 108.800 0.014 0.000 2.484 547 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.218 547 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.218 547 G C 1.432 176.357 174.900 0.043 0.000 1.130 547 G CA 0.456 45.568 45.100 0.019 0.000 0.784 547 G HN 0.582 nan 8.290 nan 0.000 0.543 548 S N -0.024 115.706 115.700 0.050 0.000 2.660 548 S HA 0.138 4.608 4.470 -0.000 0.000 0.227 548 S C 0.401 175.052 174.600 0.085 0.000 0.948 548 S CA -0.659 57.574 58.200 0.053 0.000 0.948 548 S CB -0.163 63.059 63.200 0.035 0.000 0.779 548 S HN 0.617 nan 8.310 nan 0.000 0.487 549 H N 1.373 120.442 119.070 -0.002 0.000 3.125 549 H HA 0.333 4.889 4.556 -0.000 0.000 0.310 549 H C 1.346 176.700 175.328 0.043 0.000 0.980 549 H CA 1.483 57.527 56.048 -0.006 0.000 1.422 549 H CB -0.178 29.536 29.762 -0.080 0.000 1.432 549 H HN 0.289 nan 8.280 nan 0.000 0.577 550 G N 3.010 111.619 108.800 -0.317 0.000 2.194 550 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.236 550 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.236 550 G C 0.003 174.968 174.900 0.108 0.000 0.987 550 G CA 0.049 45.051 45.100 -0.164 0.000 0.635 550 G HN 0.704 nan 8.290 nan 0.000 0.520 551 V N 1.810 121.795 119.914 0.119 0.000 2.686 551 V HA 0.661 4.781 4.120 -0.000 0.000 0.295 551 V C 0.430 176.682 176.094 0.264 0.000 1.055 551 V CA 0.828 63.212 62.300 0.141 0.000 1.050 551 V CB 0.599 32.453 31.823 0.052 0.000 0.984 551 V HN 0.872 nan 8.190 nan 0.000 0.482 552 F N 4.490 124.515 119.950 0.125 0.000 2.789 552 F HA 0.946 5.473 4.527 -0.000 0.000 0.319 552 F C -1.287 174.619 175.800 0.177 0.000 1.168 552 F CA -1.535 56.554 58.000 0.148 0.000 0.934 552 F CB 1.718 40.797 39.000 0.132 0.000 1.375 552 F HN 0.429 nan 8.300 nan 0.000 0.480 553 L N -0.491 120.888 121.223 0.260 0.000 2.724 553 L HA 0.797 5.137 4.340 -0.000 0.000 0.258 553 L C -2.089 174.997 176.870 0.359 0.000 0.967 553 L CA -0.994 53.959 54.840 0.188 0.000 0.891 553 L CB 1.266 43.219 42.059 -0.175 0.000 1.456 553 L HN 0.636 nan 8.230 nan 0.000 0.416 554 V N 1.750 121.941 119.914 0.461 0.000 2.483 554 V HA 0.866 4.986 4.120 -0.000 0.000 0.295 554 V C -0.059 176.135 176.094 0.166 0.000 1.035 554 V CA -0.371 62.167 62.300 0.396 0.000 0.896 554 V CB 1.585 33.795 31.823 0.644 0.000 0.986 554 V HN 1.022 nan 8.190 nan 0.000 0.447 555 R N 3.156 123.700 120.500 0.074 0.000 2.837 555 R HA 0.694 5.034 4.340 -0.000 0.000 0.271 555 R C -1.153 175.135 176.300 -0.021 0.000 0.993 555 R CA -1.015 55.032 56.100 -0.089 0.000 0.931 555 R CB 2.003 32.288 30.300 -0.025 0.000 1.206 555 R HN 0.579 nan 8.270 nan 0.000 0.474 556 Q N 0.889 120.646 119.800 -0.070 0.000 2.235 556 Q HA 0.218 4.558 4.340 -0.000 0.000 0.250 556 Q C -0.396 175.627 176.000 0.038 0.000 0.909 556 Q CA -0.587 55.247 55.803 0.052 0.000 0.910 556 Q CB 1.920 30.711 28.738 0.089 0.000 1.223 556 Q HN 0.604 nan 8.270 nan 0.000 0.432 557 S N 1.116 116.849 115.700 0.054 0.000 2.562 557 S HA -0.012 4.458 4.470 -0.000 0.000 0.281 557 S C 0.594 175.210 174.600 0.027 0.000 1.333 557 S CA -0.126 58.094 58.200 0.034 0.000 1.052 557 S CB 0.546 63.767 63.200 0.035 0.000 0.884 557 S HN 0.616 nan 8.310 nan 0.000 0.506 558 E N 1.711 121.919 120.200 0.012 0.000 2.299 558 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 558 E C 1.508 178.115 176.600 0.012 0.000 0.998 558 E CA 1.131 57.537 56.400 0.011 0.000 0.851 558 E CB 0.138 29.839 29.700 0.001 0.000 0.795 558 E HN 0.877 nan 8.360 nan 0.000 0.492 559 T N -2.440 112.120 114.554 0.010 0.000 2.986 559 T HA 0.259 4.609 4.350 -0.000 0.000 0.264 559 T C 0.602 175.310 174.700 0.013 0.000 0.964 559 T CA -0.483 61.623 62.100 0.010 0.000 0.895 559 T CB 0.409 69.279 68.868 0.003 0.000 1.163 559 T HN -0.206 nan 8.240 nan 0.000 0.517 560 R N 1.454 121.965 120.500 0.018 0.000 2.387 560 R HA 0.669 5.009 4.340 -0.000 0.000 0.314 560 R C -0.522 175.795 176.300 0.028 0.000 0.958 560 R CA -0.726 55.386 56.100 0.020 0.000 0.846 560 R CB 1.193 31.504 30.300 0.019 0.000 1.147 560 R HN 0.130 nan 8.270 nan 0.000 0.447 561 R N 1.579 122.094 120.500 0.025 0.000 2.537 561 R HA 0.223 4.563 4.340 -0.000 0.000 0.280 561 R C 0.684 177.003 176.300 0.031 0.000 1.058 561 R CA 1.608 57.725 56.100 0.029 0.000 1.057 561 R CB 0.471 30.785 30.300 0.023 0.000 0.973 561 R HN 0.810 nan 8.270 nan 0.000 0.438 562 G N 2.315 111.137 108.800 0.037 0.000 2.175 562 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.265 562 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.265 562 G C -0.058 174.868 174.900 0.042 0.000 0.979 562 G CA 0.684 45.806 45.100 0.037 0.000 0.663 562 G HN 0.641 nan 8.290 nan 0.000 0.533 563 E N -0.536 119.694 120.200 0.049 0.000 2.179 563 E HA 0.620 4.970 4.350 -0.000 0.000 0.275 563 E C -0.224 176.422 176.600 0.077 0.000 0.945 563 E CA -0.758 55.674 56.400 0.054 0.000 0.792 563 E CB 1.214 30.940 29.700 0.043 0.000 1.125 563 E HN 0.209 nan 8.360 nan 0.000 0.397 564 C N 2.739 122.092 119.300 0.088 0.000 2.848 564 C HA 0.708 5.168 4.460 -0.000 0.000 0.317 564 C C -0.870 174.185 174.990 0.108 0.000 1.260 564 C CA -0.517 58.574 59.018 0.122 0.000 1.656 564 C CB 1.695 29.538 27.740 0.171 0.000 2.174 564 C HN 0.583 nan 8.230 nan 0.000 0.479 565 V N 2.197 122.185 119.914 0.123 0.000 2.709 565 V HA 0.485 4.605 4.120 -0.000 0.000 0.308 565 V C -0.836 175.358 176.094 0.167 0.000 1.062 565 V CA -0.491 61.889 62.300 0.134 0.000 0.901 565 V CB 1.755 33.655 31.823 0.129 0.000 1.003 565 V HN 0.644 nan 8.190 nan 0.000 0.425 566 L N 4.231 125.565 121.223 0.183 0.000 2.272 566 L HA 0.591 4.931 4.340 -0.000 0.000 0.284 566 L C 0.204 177.240 176.870 0.278 0.000 1.045 566 L CA 0.721 55.696 54.840 0.225 0.000 0.842 566 L CB 1.002 43.165 42.059 0.173 0.000 1.224 566 L HN 0.742 nan 8.230 nan 0.000 0.430 567 T N 6.477 121.163 114.554 0.220 0.000 2.806 567 T HA 0.602 4.952 4.350 -0.000 0.000 0.290 567 T C -0.582 174.218 174.700 0.167 0.000 0.966 567 T CA 0.095 62.213 62.100 0.030 0.000 1.060 567 T CB 0.239 69.096 68.868 -0.019 0.000 0.927 567 T HN 0.446 nan 8.240 nan 0.000 0.485 568 F N 0.804 120.704 119.950 -0.083 0.000 2.626 568 F HA 0.612 5.139 4.527 -0.000 0.000 0.311 568 F C -0.681 175.108 175.800 -0.019 0.000 1.088 568 F CA -1.471 56.533 58.000 0.007 0.000 0.949 568 F CB 1.312 40.332 39.000 0.034 0.000 1.322 568 F HN 0.275 nan 8.300 nan 0.000 0.461 569 N N 1.918 120.748 118.700 0.216 0.000 2.414 569 N HA 0.210 4.950 4.740 -0.000 0.000 0.256 569 N C -1.990 173.678 175.510 0.263 0.000 1.029 569 N CA -0.176 52.950 53.050 0.128 0.000 0.948 569 N CB 0.777 39.320 38.487 0.093 0.000 1.102 569 N HN 0.717 nan 8.380 nan 0.000 0.496 570 F N 3.225 123.239 119.950 0.107 0.000 2.382 570 F HA 0.295 4.822 4.527 0.000 0.000 0.361 570 F C 0.719 176.671 175.800 0.254 0.000 1.109 570 F CA 0.117 58.272 58.000 0.258 0.000 1.031 570 F CB 0.564 39.683 39.000 0.200 0.000 1.234 570 F HN 0.652 nan 8.300 nan 0.000 0.445 571 Q N 3.277 123.079 119.800 0.003 0.000 2.435 571 Q HA -0.035 4.305 4.340 -0.000 0.000 0.312 571 Q C 1.341 177.326 176.000 -0.025 0.000 1.333 571 Q CA 1.482 57.172 55.803 -0.189 0.000 0.883 571 Q CB -2.702 25.776 28.738 -0.433 0.000 1.170 571 Q HN 2.563 nan 8.270 nan 0.000 0.443 572 G N -1.824 107.001 108.800 0.041 0.000 2.162 572 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 572 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 572 G C 0.192 175.119 174.900 0.044 0.000 0.976 572 G CA 0.714 45.834 45.100 0.034 0.000 0.655 572 G HN 1.256 nan 8.290 nan 0.000 0.533 573 K N 0.076 120.523 120.400 0.078 0.000 2.316 573 K HA 0.739 5.059 4.320 -0.000 0.000 0.251 573 K C 0.117 176.714 176.600 -0.005 0.000 0.934 573 K CA -0.232 56.090 56.287 0.058 0.000 0.802 573 K CB 2.218 34.783 32.500 0.109 0.000 1.171 573 K HN 0.484 nan 8.250 nan 0.000 0.426 574 A N 3.342 126.120 122.820 -0.072 0.000 2.362 574 A HA 0.288 4.608 4.320 -0.000 0.000 0.276 574 A C -0.481 176.875 177.584 -0.381 0.000 1.153 574 A CA -0.203 51.703 52.037 -0.219 0.000 0.813 574 A CB 0.238 19.152 19.000 -0.143 0.000 1.081 574 A HN 0.520 nan 8.150 nan 0.000 0.507 575 K N 1.934 121.888 120.400 -0.743 0.000 2.328 575 K HA 0.498 4.818 4.320 -0.000 0.000 0.246 575 K C -1.227 174.740 176.600 -1.054 0.000 0.955 575 K CA -0.622 55.140 56.287 -0.875 0.000 0.817 575 K CB 1.805 33.545 32.500 -1.267 0.000 1.208 575 K HN 0.860 nan 8.250 nan 0.000 0.432 576 H N 1.732 120.611 119.070 -0.318 0.000 2.744 576 H HA 0.315 4.871 4.556 0.000 0.000 0.339 576 H C -0.888 174.438 175.328 -0.004 0.000 1.004 576 H CA -0.669 55.309 56.048 -0.117 0.000 1.257 576 H CB 2.203 31.923 29.762 -0.069 0.000 1.552 576 H HN 0.223 nan 8.280 nan 0.000 0.522 577 L N 3.985 125.331 121.223 0.205 0.000 2.298 577 L HA 0.392 4.732 4.340 -0.000 0.000 0.284 577 L C 0.014 176.973 176.870 0.149 0.000 1.013 577 L CA -0.702 54.254 54.840 0.194 0.000 0.824 577 L CB 1.004 43.217 42.059 0.257 0.000 1.221 577 L HN 0.509 nan 8.230 nan 0.000 0.418 578 R N 4.779 125.345 120.500 0.110 0.000 2.590 578 R HA 0.428 4.768 4.340 -0.000 0.000 0.274 578 R C -1.015 175.333 176.300 0.080 0.000 1.061 578 R CA -0.033 56.119 56.100 0.085 0.000 1.081 578 R CB 0.578 30.913 30.300 0.059 0.000 0.984 578 R HN 0.517 nan 8.270 nan 0.000 0.448 579 L N 1.336 122.602 121.223 0.071 0.000 2.349 579 L HA 0.326 4.666 4.340 -0.000 0.000 0.278 579 L C -0.144 176.752 176.870 0.043 0.000 0.996 579 L CA -0.583 54.290 54.840 0.056 0.000 0.825 579 L CB 2.032 44.121 42.059 0.050 0.000 1.243 579 L HN 0.517 nan 8.230 nan 0.000 0.412 580 S N 4.616 120.333 115.700 0.029 0.000 2.448 580 S HA 0.672 5.142 4.470 -0.000 0.000 0.320 580 S C -0.486 174.125 174.600 0.018 0.000 1.071 580 S CA -0.523 57.690 58.200 0.023 0.000 1.113 580 S CB 0.224 63.433 63.200 0.014 0.000 0.972 580 S HN 0.450 nan 8.310 nan 0.000 0.465 581 L N 4.589 125.824 121.223 0.020 0.000 2.334 581 L HA 0.657 4.997 4.340 -0.000 0.000 0.270 581 L C 0.148 177.027 176.870 0.014 0.000 1.018 581 L CA -1.126 53.719 54.840 0.010 0.000 0.811 581 L CB 1.355 43.416 42.059 0.003 0.000 1.271 581 L HN 0.691 nan 8.230 nan 0.000 0.443 582 N N 0.417 119.123 118.700 0.010 0.000 2.380 582 N HA 0.351 5.091 4.740 -0.000 0.000 0.290 582 N C 0.275 175.790 175.510 0.009 0.000 1.236 582 N CA -0.306 52.751 53.050 0.012 0.000 0.780 582 N CB 1.533 40.028 38.487 0.013 0.000 1.438 582 N HN 0.587 nan 8.380 nan 0.000 0.491 583 A N 0.599 123.426 122.820 0.011 0.000 1.997 583 A HA -0.111 4.209 4.320 -0.000 0.000 0.221 583 A C 2.012 179.603 177.584 0.011 0.000 1.172 583 A CA 2.539 54.583 52.037 0.011 0.000 0.645 583 A CB -1.335 17.672 19.000 0.011 0.000 0.813 583 A HN 0.939 nan 8.150 nan 0.000 0.454 584 A N -2.279 120.547 122.820 0.010 0.000 2.121 584 A HA 0.331 4.651 4.320 -0.000 0.000 0.218 584 A C 2.120 179.711 177.584 0.012 0.000 1.154 584 A CA 1.511 53.555 52.037 0.011 0.000 0.679 584 A CB -0.859 18.146 19.000 0.008 0.000 0.795 584 A HN 1.985 nan 8.150 nan 0.000 0.458 585 G N -1.868 106.933 108.800 0.002 0.000 2.194 585 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.236 585 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.236 585 G C 0.131 175.011 174.900 -0.033 0.000 0.987 585 G CA 0.213 45.303 45.100 -0.016 0.000 0.635 585 G HN 0.621 nan 8.290 nan 0.000 0.520 586 Q N -0.138 119.658 119.800 -0.007 0.000 2.364 586 Q HA 0.434 4.774 4.340 -0.000 0.000 0.267 586 Q C 0.251 176.254 176.000 0.004 0.000 0.999 586 Q CA 0.421 56.227 55.803 0.005 0.000 0.886 586 Q CB 1.497 30.246 28.738 0.018 0.000 1.243 586 Q HN 0.450 nan 8.270 nan 0.000 0.415 587 C N 3.969 123.282 119.300 0.022 0.000 2.298 587 C HA 0.539 4.999 4.460 -0.000 0.000 0.323 587 C C -0.441 174.595 174.990 0.076 0.000 1.284 587 C CA -0.531 58.507 59.018 0.032 0.000 1.577 587 C CB 0.382 28.111 27.740 -0.019 0.000 2.249 587 C HN 0.882 nan 8.230 nan 0.000 0.497 588 R N 4.419 124.930 120.500 0.018 0.000 2.514 588 R HA 0.739 5.079 4.340 -0.000 0.000 0.301 588 R C -1.599 174.667 176.300 -0.056 0.000 0.962 588 R CA -0.410 55.638 56.100 -0.086 0.000 0.882 588 R CB 1.462 31.699 30.300 -0.105 0.000 1.143 588 R HN 0.619 nan 8.270 nan 0.000 0.452 589 V N 6.041 125.887 119.914 -0.115 0.000 2.320 589 V HA 0.174 4.294 4.120 -0.000 0.000 0.268 589 V C 0.284 176.301 176.094 -0.128 0.000 1.021 589 V CA -0.425 61.859 62.300 -0.026 0.000 0.813 589 V CB 0.436 32.343 31.823 0.141 0.000 1.054 589 V HN 1.073 nan 8.190 nan 0.000 0.444 590 Q N 1.728 121.478 119.800 -0.084 0.000 1.936 590 Q HA -0.331 4.009 4.340 -0.000 0.000 0.357 590 Q C 1.525 177.458 176.000 -0.111 0.000 0.853 590 Q CA 2.320 58.103 55.803 -0.032 0.000 0.966 590 Q CB -0.934 27.866 28.738 0.102 0.000 2.301 590 Q HN 1.021 nan 8.270 nan 0.000 0.757 591 H N 0.741 119.717 119.070 -0.157 0.000 2.562 591 H HA 0.305 4.861 4.556 -0.000 0.000 0.267 591 H C 0.734 175.852 175.328 -0.350 0.000 0.959 591 H CA 0.290 56.220 56.048 -0.197 0.000 1.204 591 H CB -0.038 29.666 29.762 -0.096 0.000 1.430 591 H HN 0.240 nan 8.280 nan 0.000 0.545 592 L N 2.644 123.320 121.223 -0.912 0.000 2.349 592 L HA 0.229 4.569 4.340 -0.000 0.000 0.275 592 L C 0.037 176.285 176.870 -1.036 0.000 1.115 592 L CA -0.230 54.051 54.840 -0.933 0.000 0.820 592 L CB 0.811 42.326 42.059 -0.907 0.000 1.135 592 L HN 0.201 nan 8.230 nan 0.000 0.445 593 H N 3.201 121.759 119.070 -0.853 0.000 2.489 593 H HA 0.509 5.065 4.556 -0.000 0.000 0.343 593 H C -1.003 173.792 175.328 -0.888 0.000 1.086 593 H CA -0.348 55.313 56.048 -0.645 0.000 1.198 593 H CB 1.776 31.325 29.762 -0.355 0.000 1.490 593 H HN 0.305 nan 8.280 nan 0.000 0.504 594 F N 0.349 120.235 119.950 -0.108 0.000 2.611 594 F HA 0.199 4.726 4.527 -0.000 0.000 0.324 594 F C 1.386 177.130 175.800 -0.093 0.000 1.061 594 F CA -0.808 57.100 58.000 -0.154 0.000 0.954 594 F CB 1.326 40.181 39.000 -0.242 0.000 1.301 594 F HN 0.324 nan 8.300 nan 0.000 0.482 595 Q N 0.403 120.282 119.800 0.130 0.000 2.398 595 Q HA 0.149 4.489 4.340 -0.000 0.000 0.204 595 Q C -0.158 175.862 176.000 0.033 0.000 0.932 595 Q CA 0.480 56.321 55.803 0.063 0.000 0.916 595 Q CB 0.308 29.083 28.738 0.062 0.000 1.024 595 Q HN 0.717 nan 8.270 nan 0.000 0.504 596 S N -2.457 113.236 115.700 -0.012 0.000 2.627 596 S HA 0.341 4.811 4.470 -0.000 0.000 0.268 596 S C 0.565 174.946 174.600 -0.366 0.000 1.130 596 S CA -0.772 57.319 58.200 -0.182 0.000 0.819 596 S CB -0.086 63.050 63.200 -0.107 0.000 1.100 596 S HN -0.000 nan 8.310 nan 0.000 0.465 597 I N 0.389 120.572 120.570 -0.646 0.000 2.361 597 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 597 I C 1.901 177.616 176.117 -0.669 0.000 1.133 597 I CA 1.631 62.548 61.300 -0.638 0.000 1.413 597 I CB -0.650 36.989 38.000 -0.601 0.000 1.073 597 I HN 0.610 nan 8.210 nan 0.000 0.424 598 F N 0.917 120.727 119.950 -0.233 0.000 2.134 598 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 598 F C 2.339 177.996 175.800 -0.238 0.000 1.097 598 F CA 0.955 58.828 58.000 -0.212 0.000 1.264 598 F CB -0.705 38.260 39.000 -0.059 0.000 1.001 598 F HN 0.079 nan 8.300 nan 0.000 0.479 599 D N 0.501 120.856 120.400 -0.075 0.000 2.097 599 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 599 D C 2.323 178.324 176.300 -0.499 0.000 0.989 599 D CA 1.247 55.160 54.000 -0.143 0.000 0.827 599 D CB -0.400 40.385 40.800 -0.024 0.000 0.966 599 D HN 0.193 nan 8.370 nan 0.000 0.456 600 M N 1.023 120.090 119.600 -0.889 0.000 2.108 600 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 600 M C 2.118 177.847 176.300 -0.952 0.000 1.066 600 M CA 1.128 55.426 55.300 -1.669 0.000 1.107 600 M CB -0.500 31.289 32.600 -1.352 0.000 1.356 600 M HN -0.003 nan 8.290 nan 0.000 0.406 601 L N -0.049 120.813 121.223 -0.601 0.000 2.017 601 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 601 L C 2.359 179.050 176.870 -0.299 0.000 1.073 601 L CA 1.509 56.069 54.840 -0.467 0.000 0.745 601 L CB -0.750 40.998 42.059 -0.519 0.000 0.894 601 L HN 0.341 nan 8.230 nan 0.000 0.432 602 E N -0.815 119.259 120.200 -0.209 0.000 2.038 602 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 602 E C 2.153 178.709 176.600 -0.073 0.000 1.000 602 E CA 1.338 57.686 56.400 -0.087 0.000 0.803 602 E CB -0.333 29.354 29.700 -0.022 0.000 0.750 602 E HN 0.475 nan 8.360 nan 0.000 0.448 603 H N 0.128 119.050 119.070 -0.247 0.000 2.426 603 H HA -0.142 4.414 4.556 0.000 0.000 0.298 603 H C 1.362 176.663 175.328 -0.044 0.000 1.107 603 H CA 1.303 57.239 56.048 -0.187 0.000 1.298 603 H CB -0.178 29.343 29.762 -0.403 0.000 1.377 603 H HN 0.221 nan 8.280 nan 0.000 0.519 604 F N -0.001 119.871 119.950 -0.130 0.000 2.797 604 F HA 0.126 4.653 4.527 -0.000 0.000 0.302 604 F C 2.352 178.021 175.800 -0.219 0.000 1.130 604 F CA -0.320 57.569 58.000 -0.186 0.000 1.387 604 F CB 0.300 39.137 39.000 -0.272 0.000 1.107 604 F HN 0.062 nan 8.300 nan 0.000 0.577 605 R N -0.601 119.892 120.500 -0.011 0.000 2.105 605 R HA -0.002 4.338 4.340 -0.000 0.000 0.214 605 R C 1.968 178.234 176.300 -0.056 0.000 1.091 605 R CA 0.842 56.915 56.100 -0.045 0.000 1.007 605 R CB -0.188 30.094 30.300 -0.029 0.000 0.912 605 R HN 0.143 nan 8.270 nan 0.000 0.450 606 V N 0.088 119.958 119.914 -0.073 0.000 2.446 606 V HA -0.083 4.037 4.120 -0.000 0.000 0.244 606 V C 0.224 176.091 176.094 -0.379 0.000 1.039 606 V CA 1.259 63.435 62.300 -0.207 0.000 1.045 606 V CB -0.415 31.280 31.823 -0.213 0.000 0.681 606 V HN 0.246 nan 8.190 nan 0.000 0.459 607 H N 1.033 119.995 119.070 -0.180 0.000 2.459 607 H HA 0.432 4.988 4.556 0.000 0.000 0.332 607 H C -2.580 172.756 175.328 0.014 0.000 1.094 607 H CA -2.545 53.430 56.048 -0.123 0.000 1.224 607 H CB 0.788 30.369 29.762 -0.302 0.000 1.449 607 H HN 0.145 nan 8.280 nan 0.000 0.484 608 P HA 0.013 nan 4.420 nan 0.000 0.268 608 P C -0.013 177.254 177.300 -0.055 0.000 1.205 608 P CA -0.054 63.046 63.100 -0.000 0.000 0.771 608 P CB 1.109 32.824 31.700 0.026 0.000 0.858 609 I N 5.195 125.548 120.570 -0.362 0.000 2.664 609 I HA -0.011 4.159 4.170 -0.000 0.000 0.284 609 I C -1.152 174.851 176.117 -0.190 0.000 1.154 609 I CA -1.386 59.554 61.300 -0.600 0.000 1.402 609 I CB -0.152 37.327 38.000 -0.868 0.000 1.395 609 I HN 0.174 nan 8.210 nan 0.000 0.545 610 P HA 0.087 nan 4.420 nan 0.000 0.238 610 P C -0.280 177.030 177.300 0.016 0.000 1.729 610 P CA 0.082 63.213 63.100 0.052 0.000 1.055 610 P CB -0.173 31.622 31.700 0.159 0.000 1.980 611 L N 1.649 122.848 121.223 -0.039 0.000 2.453 611 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 611 L C 1.995 178.840 176.870 -0.042 0.000 1.182 611 L CA -0.058 54.744 54.840 -0.064 0.000 0.858 611 L CB 0.545 42.503 42.059 -0.169 0.000 1.120 611 L HN 0.179 nan 8.230 nan 0.000 0.474 612 E N 1.381 121.561 120.200 -0.034 0.000 2.076 612 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 612 E C 0.909 177.486 176.600 -0.039 0.000 0.979 612 E CA 0.548 56.933 56.400 -0.025 0.000 0.807 612 E CB 0.433 30.124 29.700 -0.016 0.000 0.761 612 E HN 0.646 nan 8.360 nan 0.000 0.454 613 S N -2.364 113.297 115.700 -0.066 0.000 2.690 613 S HA 0.471 4.941 4.470 -0.000 0.000 0.285 613 S C 1.179 175.696 174.600 -0.140 0.000 1.135 613 S CA 0.407 58.562 58.200 -0.076 0.000 1.020 613 S CB 1.087 64.243 63.200 -0.072 0.000 1.159 613 S HN 0.363 nan 8.310 nan 0.000 0.534 614 G N 0.551 109.279 108.800 -0.121 0.000 3.019 614 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.231 614 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.231 614 G C 1.014 175.927 174.900 0.021 0.000 1.225 614 G CA 0.706 45.716 45.100 -0.150 0.000 0.845 614 G HN 1.794 nan 8.290 nan 0.000 0.527 615 G N -0.498 108.284 108.800 -0.032 0.000 2.601 615 G HA2 0.332 4.292 3.960 -0.000 0.000 0.234 615 G HA3 0.332 4.292 3.960 -0.000 0.000 0.234 615 G C 0.856 175.833 174.900 0.128 0.000 0.913 615 G CA 1.878 47.021 45.100 0.073 0.000 0.933 615 G HN 2.055 nan 8.290 nan 0.000 0.414 616 S N -0.340 115.448 115.700 0.148 0.000 6.924 616 S HA -0.069 4.401 4.470 -0.000 0.000 0.057 616 S C 0.675 175.337 174.600 0.105 0.000 1.385 616 S CA 1.156 59.420 58.200 0.108 0.000 1.160 616 S CB -1.113 62.151 63.200 0.108 0.000 1.302 616 S HN 2.087 nan 8.310 nan 0.000 0.521 617 S N 1.888 117.680 115.700 0.153 0.000 2.578 617 S HA 0.815 5.285 4.470 -0.000 0.000 0.301 617 S C -1.039 173.683 174.600 0.205 0.000 1.091 617 S CA -0.603 57.650 58.200 0.088 0.000 1.032 617 S CB 1.630 64.791 63.200 -0.065 0.000 1.064 617 S HN 0.388 nan 8.310 nan 0.000 0.508 618 D N 0.218 120.706 120.400 0.147 0.000 2.387 618 D HA 0.596 5.236 4.640 -0.000 0.000 0.251 618 D C -0.812 175.662 176.300 0.289 0.000 1.141 618 D CA -0.280 53.838 54.000 0.197 0.000 0.987 618 D CB 1.413 42.276 40.800 0.104 0.000 1.116 618 D HN 0.443 nan 8.370 nan 0.000 0.491 619 V N 1.067 121.120 119.914 0.233 0.000 2.697 619 V HA 0.494 4.614 4.120 -0.000 0.000 0.300 619 V C -1.169 174.867 176.094 -0.097 0.000 1.115 619 V CA -0.523 61.856 62.300 0.131 0.000 0.912 619 V CB 1.493 33.481 31.823 0.275 0.000 1.024 619 V HN 0.422 nan 8.190 nan 0.000 0.431 620 V N 4.660 124.499 119.914 -0.125 0.000 2.919 620 V HA 0.668 4.788 4.120 -0.000 0.000 0.316 620 V C -0.125 175.854 176.094 -0.191 0.000 1.077 620 V CA -1.171 61.036 62.300 -0.156 0.000 0.977 620 V CB 2.003 33.780 31.823 -0.076 0.000 1.039 620 V HN 0.761 nan 8.190 nan 0.000 0.441 621 L N 2.411 123.506 121.223 -0.213 0.000 2.418 621 L HA 0.274 4.614 4.340 -0.000 0.000 0.274 621 L C 0.783 177.655 176.870 0.003 0.000 1.135 621 L CA -0.037 54.680 54.840 -0.205 0.000 0.870 621 L CB 1.096 42.832 42.059 -0.538 0.000 1.154 621 L HN 0.645 nan 8.230 nan 0.000 0.462 622 V N 1.559 121.556 119.914 0.138 0.000 2.784 622 V HA 0.098 4.218 4.120 -0.000 0.000 0.231 622 V C 0.734 176.945 176.094 0.195 0.000 1.128 622 V CA 0.731 63.107 62.300 0.127 0.000 1.178 622 V CB 1.053 32.913 31.823 0.062 0.000 0.943 622 V HN 0.866 nan 8.190 nan 0.000 0.500 623 S N 0.354 116.160 115.700 0.176 0.000 2.599 623 S HA 0.740 5.210 4.470 -0.000 0.000 0.294 623 S C -1.061 173.436 174.600 -0.173 0.000 1.094 623 S CA -0.615 57.579 58.200 -0.010 0.000 0.931 623 S CB 1.984 65.122 63.200 -0.102 0.000 1.093 623 S HN 0.435 nan 8.310 nan 0.000 0.488 624 Y N -0.635 119.481 120.300 -0.306 0.000 2.528 624 Y HA 0.796 5.346 4.550 0.000 0.000 0.335 624 Y C -0.656 175.110 175.900 -0.223 0.000 1.093 624 Y CA -1.908 55.794 58.100 -0.663 0.000 1.134 624 Y CB 0.217 38.248 38.460 -0.714 0.000 1.253 624 Y HN 0.462 nan 8.280 nan 0.000 0.478 625 V N 5.002 124.973 119.914 0.096 0.000 2.455 625 V HA 0.225 4.345 4.120 -0.000 0.000 0.273 625 V C -1.996 174.377 176.094 0.465 0.000 1.045 625 V CA -1.739 60.660 62.300 0.165 0.000 0.976 625 V CB 0.483 32.317 31.823 0.018 0.000 0.993 625 V HN 0.672 nan 8.190 nan 0.000 0.475 626 P HA 0.140 nan 4.420 nan 0.000 0.271 626 P C -0.113 177.292 177.300 0.175 0.000 1.220 626 P CA 0.042 63.352 63.100 0.350 0.000 0.768 626 P CB 1.035 32.875 31.700 0.233 0.000 0.848 627 S N 0.000 115.640 115.700 -0.100 0.000 2.498 627 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 627 S CA 0.000 57.955 58.200 -0.409 0.000 1.107 627 S CB 0.000 62.688 63.200 -0.853 0.000 0.593 627 S HN 0.000 nan 8.310 nan 0.000 0.517