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 2bpb_1_B DATA FIRST_RESID 501 DATA SEQUENCE APLTYELPDE TAQLKPAPQP GFEAAQNNCA ACHSVDYINT QPPGKGQAFW DATA SEQUENCE DAEVQKMIKV YHAPVDEADA KAIADYLAKT Y 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 501 A HA 0.000 nan 4.320 nan 0.000 0.244 501 A C 0.000 177.592 177.584 0.013 0.000 1.274 501 A CA 0.000 52.043 52.037 0.010 0.000 0.836 501 A CB 0.000 19.006 19.000 0.011 0.000 0.831 502 P HA 0.623 nan 4.420 nan 0.000 0.274 502 P C -0.649 176.665 177.300 0.024 0.000 1.256 502 P CA -0.365 62.746 63.100 0.018 0.000 0.795 502 P CB 0.320 32.031 31.700 0.018 0.000 1.038 503 L N 0.387 121.627 121.223 0.029 0.000 2.399 503 L HA 0.490 4.830 4.340 0.000 0.000 0.266 503 L C 0.998 177.902 176.870 0.057 0.000 1.114 503 L CA -0.384 54.481 54.840 0.042 0.000 0.804 503 L CB 1.324 43.409 42.059 0.043 0.000 1.146 503 L HN 0.687 nan 8.230 nan 0.000 0.451 504 T N -1.650 112.949 114.554 0.076 0.000 2.883 504 T HA 0.546 4.896 4.350 0.000 0.000 0.296 504 T C -1.358 173.443 174.700 0.170 0.000 1.117 504 T CA -0.731 61.427 62.100 0.098 0.000 1.006 504 T CB 1.932 70.834 68.868 0.057 0.000 1.191 504 T HN 0.384 nan 8.240 nan 0.000 0.508 505 Y N 0.231 120.535 120.300 0.007 0.000 2.421 505 Y HA 0.624 5.174 4.550 0.000 0.000 0.339 505 Y C -0.933 174.972 175.900 0.008 0.000 0.996 505 Y CA -0.886 57.218 58.100 0.007 0.000 1.046 505 Y CB 2.251 40.715 38.460 0.008 0.000 1.226 505 Y HN 0.924 nan 8.280 nan 0.000 0.445 506 E N 5.153 125.108 120.200 -0.408 0.000 2.133 506 E HA 0.465 4.815 4.350 0.000 0.000 0.274 506 E C -1.674 174.753 176.600 -0.288 0.000 0.930 506 E CA -0.307 55.946 56.400 -0.246 0.000 0.770 506 E CB 0.705 30.288 29.700 -0.196 0.000 1.104 506 E HN 0.686 nan 8.360 nan 0.000 0.403 507 L N 5.899 127.067 121.223 -0.092 0.000 2.375 507 L HA 0.490 4.830 4.340 0.000 0.000 0.271 507 L C -1.529 175.320 176.870 -0.034 0.000 1.107 507 L CA -2.016 52.807 54.840 -0.028 0.000 0.806 507 L CB 0.496 42.590 42.059 0.058 0.000 1.146 507 L HN 0.558 nan 8.230 nan 0.000 0.447 508 P HA 0.055 nan 4.420 nan 0.000 0.270 508 P C -1.016 176.288 177.300 0.007 0.000 1.223 508 P CA -0.469 62.624 63.100 -0.011 0.000 0.785 508 P CB 0.455 32.155 31.700 -0.001 0.000 0.923 509 D N 0.683 121.087 120.400 0.006 0.000 2.443 509 D HA 0.001 4.641 4.640 0.000 0.000 0.239 509 D C 0.473 176.789 176.300 0.026 0.000 1.136 509 D CA 0.449 54.458 54.000 0.015 0.000 0.879 509 D CB 0.628 41.435 40.800 0.012 0.000 1.195 509 D HN 0.428 nan 8.370 nan 0.000 0.443 510 E N 0.000 120.220 120.200 0.034 0.000 2.316 510 E HA 0.104 4.454 4.350 0.000 0.000 0.275 510 E C 0.442 177.068 176.600 0.044 0.000 1.029 510 E CA -0.109 56.318 56.400 0.045 0.000 0.871 510 E CB 0.572 30.303 29.700 0.052 0.000 1.022 510 E HN 0.514 nan 8.360 nan 0.000 0.418 511 T N 0.336 114.920 114.554 0.050 0.000 2.986 511 T HA 0.332 4.682 4.350 0.000 0.000 0.264 511 T C 0.533 175.271 174.700 0.064 0.000 0.964 511 T CA 0.067 62.197 62.100 0.050 0.000 0.895 511 T CB 0.458 69.351 68.868 0.041 0.000 1.163 511 T HN 0.414 nan 8.240 nan 0.000 0.517 512 A N 1.665 124.530 122.820 0.076 0.000 2.520 512 A HA 0.534 4.854 4.320 0.000 0.000 0.245 512 A C 0.028 177.680 177.584 0.113 0.000 1.072 512 A CA 0.057 52.151 52.037 0.096 0.000 0.761 512 A CB 0.003 19.068 19.000 0.108 0.000 1.004 512 A HN 0.642 nan 8.150 nan 0.000 0.499 513 Q N 1.075 120.954 119.800 0.132 0.000 2.423 513 Q HA 0.585 4.925 4.340 0.000 0.000 0.278 513 Q C -0.982 175.155 176.000 0.230 0.000 1.097 513 Q CA -0.768 55.133 55.803 0.163 0.000 0.809 513 Q CB 2.140 30.965 28.738 0.144 0.000 1.391 513 Q HN 0.748 nan 8.270 nan 0.000 0.428 514 L N 1.388 122.797 121.223 0.310 0.000 2.436 514 L HA 0.246 4.586 4.340 0.000 0.000 0.265 514 L C 0.024 177.127 176.870 0.388 0.000 1.168 514 L CA -0.199 54.919 54.840 0.464 0.000 0.815 514 L CB 0.328 42.749 42.059 0.604 0.000 1.109 514 L HN 0.365 nan 8.230 nan 0.000 0.462 515 K N 3.186 123.774 120.400 0.313 0.000 2.412 515 K HA 0.162 4.482 4.320 0.000 0.000 0.284 515 K C -2.266 174.159 176.600 -0.292 0.000 1.046 515 K CA -1.508 54.765 56.287 -0.025 0.000 0.999 515 K CB 0.255 32.591 32.500 -0.272 0.000 0.941 515 K HN 0.226 nan 8.250 nan 0.000 0.474 516 P HA -0.008 nan 4.420 nan 0.000 0.268 516 P C -1.229 175.591 177.300 -0.800 0.000 1.205 516 P CA 0.037 62.297 63.100 -1.401 0.000 0.771 516 P CB 1.049 32.358 31.700 -0.651 0.000 0.858 517 A N 4.404 126.741 122.820 -0.804 0.000 2.556 517 A HA 0.623 4.943 4.320 0.000 0.000 0.294 517 A C -2.149 175.382 177.584 -0.089 0.000 1.091 517 A CA -1.124 50.790 52.037 -0.205 0.000 0.704 517 A CB 0.932 20.007 19.000 0.125 0.000 1.300 517 A HN 0.333 nan 8.150 nan 0.000 0.406 518 P HA 0.006 nan 4.420 nan 0.000 0.233 518 P C 0.085 177.420 177.300 0.058 0.000 1.167 518 P CA 0.634 63.748 63.100 0.025 0.000 0.770 518 P CB 0.188 31.895 31.700 0.011 0.000 0.837 519 Q N 1.404 121.256 119.800 0.087 0.000 2.361 519 Q HA 0.060 4.400 4.340 0.000 0.000 0.276 519 Q C -1.167 174.878 176.000 0.076 0.000 1.022 519 Q CA -1.001 54.863 55.803 0.101 0.000 0.898 519 Q CB -0.165 28.678 28.738 0.175 0.000 1.246 519 Q HN 0.140 nan 8.270 nan 0.000 0.410 520 P HA -0.130 nan 4.420 nan 0.000 0.220 520 P C 0.817 178.102 177.300 -0.025 0.000 1.148 520 P CA 1.308 64.416 63.100 0.013 0.000 0.803 520 P CB 0.187 31.896 31.700 0.014 0.000 0.782 521 G N -0.288 108.518 108.800 0.011 0.000 2.479 521 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 521 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 521 G C 1.286 176.018 174.900 -0.280 0.000 1.115 521 G CA 0.182 45.276 45.100 -0.009 0.000 0.757 521 G HN 0.183 nan 8.290 nan 0.000 0.560 522 F N 1.894 121.435 119.950 -0.682 0.000 2.069 522 F HA -0.049 4.478 4.527 0.000 0.000 0.298 522 F C 2.436 177.955 175.800 -0.469 0.000 1.113 522 F CA 1.938 59.312 58.000 -1.043 0.000 1.214 522 F CB -0.376 38.181 39.000 -0.738 0.000 0.978 522 F HN 0.204 nan 8.300 nan 0.000 0.474 523 E N 0.428 120.285 120.200 -0.572 0.000 2.150 523 E HA -0.076 4.274 4.350 0.000 0.000 0.193 523 E C 2.289 178.686 176.600 -0.339 0.000 0.985 523 E CA 1.263 57.344 56.400 -0.532 0.000 0.814 523 E CB -0.599 28.925 29.700 -0.293 0.000 0.752 523 E HN 0.487 nan 8.360 nan 0.000 0.466 524 A N 0.779 123.462 122.820 -0.229 0.000 1.930 524 A HA -0.008 4.312 4.320 0.000 0.000 0.217 524 A C 2.331 179.845 177.584 -0.118 0.000 1.175 524 A CA 1.555 53.513 52.037 -0.132 0.000 0.627 524 A CB -0.693 18.267 19.000 -0.066 0.000 0.815 524 A HN 0.287 nan 8.150 nan 0.000 0.443 525 A N -0.581 122.161 122.820 -0.129 0.000 1.877 525 A HA -0.223 4.097 4.320 0.000 0.000 0.216 525 A C 2.108 179.633 177.584 -0.098 0.000 1.186 525 A CA 1.646 53.654 52.037 -0.048 0.000 0.620 525 A CB -0.652 18.398 19.000 0.083 0.000 0.822 525 A HN 0.621 nan 8.150 nan 0.000 0.443 526 Q N -0.479 119.178 119.800 -0.238 0.000 2.152 526 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 526 Q C 1.354 177.261 176.000 -0.154 0.000 0.985 526 Q CA 1.524 57.189 55.803 -0.230 0.000 0.863 526 Q CB -0.203 28.284 28.738 -0.419 0.000 0.904 526 Q HN 0.618 nan 8.270 nan 0.000 0.422 527 N N -0.210 118.398 118.700 -0.154 0.000 2.422 527 N HA -0.019 4.721 4.740 0.000 0.000 0.181 527 N C 0.344 175.807 175.510 -0.079 0.000 1.080 527 N CA 0.723 53.708 53.050 -0.109 0.000 0.893 527 N CB 0.261 38.684 38.487 -0.107 0.000 0.973 527 N HN 0.275 nan 8.380 nan 0.000 0.456 528 N N -1.638 117.019 118.700 -0.072 0.000 2.211 528 N HA 0.151 4.891 4.740 0.000 0.000 0.216 528 N C 0.350 175.820 175.510 -0.066 0.000 1.240 528 N CA -0.021 52.996 53.050 -0.055 0.000 0.895 528 N CB 0.688 39.155 38.487 -0.033 0.000 1.102 528 N HN 0.029 nan 8.380 nan 0.000 0.498 529 C N -0.152 119.110 119.300 -0.064 0.000 3.038 529 C HA 0.546 5.006 4.460 0.000 0.000 0.279 529 C C 1.665 176.564 174.990 -0.152 0.000 1.276 529 C CA -0.374 58.598 59.018 -0.076 0.000 1.697 529 C CB -0.752 27.003 27.740 0.025 0.000 2.032 529 C HN 0.462 nan 8.230 nan 0.000 0.636 530 A N -0.045 122.697 122.820 -0.129 0.000 2.469 530 A HA 0.612 4.932 4.320 0.000 0.000 0.245 530 A C 1.929 179.427 177.584 -0.143 0.000 1.221 530 A CA 0.839 52.805 52.037 -0.119 0.000 0.946 530 A CB -0.210 18.771 19.000 -0.032 0.000 1.049 530 A HN 0.378 nan 8.150 nan 0.000 0.529 531 A N -0.919 121.803 122.820 -0.163 0.000 1.969 531 A HA -0.105 4.215 4.320 0.000 0.000 0.218 531 A C 1.954 179.455 177.584 -0.139 0.000 1.169 531 A CA 1.996 53.959 52.037 -0.123 0.000 0.635 531 A CB -0.713 18.229 19.000 -0.097 0.000 0.810 531 A HN 0.570 nan 8.150 nan 0.000 0.445 532 C N -2.053 117.100 119.300 -0.244 0.000 2.563 532 C HA 0.382 4.843 4.460 0.000 0.000 0.346 532 C C 0.776 175.676 174.990 -0.150 0.000 1.334 532 C CA 0.565 59.462 59.018 -0.201 0.000 1.938 532 C CB -0.765 26.848 27.740 -0.212 0.000 2.445 532 C HN 0.854 nan 8.230 nan 0.000 0.541 533 H N -0.749 118.258 119.070 -0.106 0.000 2.985 533 H HA 0.596 5.153 4.556 0.000 0.000 0.360 533 H C -0.289 175.063 175.328 0.040 0.000 1.221 533 H CA -0.448 55.552 56.048 -0.079 0.000 1.121 533 H CB 0.165 29.695 29.762 -0.385 0.000 1.854 533 H HN 0.046 nan 8.280 nan 0.000 0.551 534 S N -0.129 115.780 115.700 0.348 0.000 2.584 534 S HA 0.122 4.592 4.470 0.000 0.000 0.270 534 S C 1.275 176.128 174.600 0.422 0.000 1.346 534 S CA -0.202 58.175 58.200 0.294 0.000 1.018 534 S CB 0.925 64.262 63.200 0.229 0.000 0.899 534 S HN 1.133 nan 8.310 nan 0.000 0.542 535 V N -1.477 118.601 119.914 0.274 0.000 3.573 535 V HA 0.021 4.141 4.120 0.000 0.000 0.270 535 V C 1.412 177.643 176.094 0.228 0.000 1.221 535 V CA 0.922 63.380 62.300 0.263 0.000 1.163 535 V CB -1.413 30.524 31.823 0.190 0.000 0.847 535 V HN 0.877 nan 8.190 nan 0.000 0.468 536 D N -0.147 120.371 120.400 0.197 0.000 2.221 536 D HA -0.257 4.383 4.640 0.000 0.000 0.204 536 D C 1.703 178.046 176.300 0.073 0.000 0.982 536 D CA 1.471 55.539 54.000 0.113 0.000 0.857 536 D CB -0.848 39.981 40.800 0.048 0.000 0.934 536 D HN 0.509 nan 8.370 nan 0.000 0.475 537 Y N 0.597 120.921 120.300 0.040 0.000 2.151 537 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 537 Y C 2.388 178.321 175.900 0.055 0.000 1.166 537 Y CA 1.251 59.336 58.100 -0.024 0.000 1.163 537 Y CB -0.347 37.964 38.460 -0.250 0.000 0.974 537 Y HN 0.022 nan 8.280 nan 0.000 0.511 538 I N -0.473 120.240 120.570 0.239 0.000 2.277 538 I HA -0.271 3.899 4.170 0.000 0.000 0.243 538 I C 1.877 178.006 176.117 0.021 0.000 1.094 538 I CA 1.025 62.414 61.300 0.149 0.000 1.393 538 I CB -0.410 37.557 38.000 -0.054 0.000 1.078 538 I HN 0.172 nan 8.210 nan 0.000 0.417 539 N N 0.423 119.148 118.700 0.041 0.000 2.272 539 N HA -0.150 4.590 4.740 0.000 0.000 0.185 539 N C 1.743 177.365 175.510 0.187 0.000 1.014 539 N CA 1.977 55.130 53.050 0.173 0.000 0.870 539 N CB -0.539 38.076 38.487 0.212 0.000 0.975 539 N HN 0.476 nan 8.380 nan 0.000 0.433 540 T N -2.521 112.107 114.554 0.124 0.000 3.086 540 T HA 0.135 4.485 4.350 0.000 0.000 0.250 540 T C 0.786 175.546 174.700 0.099 0.000 1.074 540 T CA -0.294 61.859 62.100 0.090 0.000 0.988 540 T CB 0.300 69.180 68.868 0.020 0.000 0.988 540 T HN -0.135 nan 8.240 nan 0.000 0.530 541 Q N 2.552 122.451 119.800 0.165 0.000 2.479 541 Q HA 0.252 4.592 4.340 0.000 0.000 0.267 541 Q C -2.316 173.720 176.000 0.061 0.000 1.071 541 Q CA -1.631 54.258 55.803 0.143 0.000 0.935 541 Q CB -0.246 28.652 28.738 0.267 0.000 1.295 541 Q HN 0.263 nan 8.270 nan 0.000 0.476 542 P HA 0.073 nan 4.420 nan 0.000 0.266 542 P C -2.307 174.934 177.300 -0.099 0.000 1.195 542 P CA -0.643 62.379 63.100 -0.130 0.000 0.768 542 P CB -0.088 31.459 31.700 -0.255 0.000 0.838 543 P HA 0.114 nan 4.420 nan 0.000 0.279 543 P C 0.371 177.676 177.300 0.008 0.000 1.252 543 P CA -0.086 63.041 63.100 0.045 0.000 0.811 543 P CB 0.591 32.314 31.700 0.039 0.000 1.035 544 G N 2.106 110.950 108.800 0.074 0.000 2.379 544 G HA2 -0.273 3.688 3.960 0.000 0.000 0.297 544 G HA3 -0.273 3.688 3.960 0.000 0.000 0.297 544 G C 1.025 175.935 174.900 0.016 0.000 1.004 544 G CA 0.154 45.290 45.100 0.061 0.000 0.921 544 G HN 0.486 nan 8.290 nan 0.000 0.511 545 K N -0.032 120.347 120.400 -0.034 0.000 2.148 545 K HA 0.220 4.540 4.320 0.000 0.000 0.204 545 K C 1.938 178.536 176.600 -0.004 0.000 1.050 545 K CA 1.474 57.622 56.287 -0.232 0.000 0.942 545 K CB -0.621 31.308 32.500 -0.952 0.000 0.724 545 K HN 1.772 nan 8.250 nan 0.000 0.446 546 G N 0.334 109.254 108.800 0.201 0.000 2.627 546 G HA2 -0.287 3.673 3.960 0.000 0.000 0.214 546 G HA3 -0.287 3.673 3.960 0.000 0.000 0.214 546 G C 0.419 175.519 174.900 0.333 0.000 1.331 546 G CA 0.203 45.444 45.100 0.234 0.000 0.891 546 G HN 0.150 nan 8.290 nan 0.000 0.539 547 Q N -0.440 119.496 119.800 0.227 0.000 2.046 547 Q HA 0.238 4.578 4.340 0.000 0.000 0.200 547 Q C 3.088 179.210 176.000 0.203 0.000 0.975 547 Q CA 3.532 59.466 55.803 0.219 0.000 0.836 547 Q CB -0.762 28.058 28.738 0.138 0.000 0.896 547 Q HN 1.558 nan 8.270 nan 0.000 0.428 548 A N -0.423 122.485 122.820 0.146 0.000 1.933 548 A HA -0.161 4.159 4.320 0.000 0.000 0.218 548 A C 2.019 179.657 177.584 0.089 0.000 1.175 548 A CA 1.407 53.504 52.037 0.100 0.000 0.628 548 A CB -1.002 18.040 19.000 0.071 0.000 0.814 548 A HN 0.567 nan 8.150 nan 0.000 0.444 549 F N -1.022 118.894 119.950 -0.057 0.000 2.075 549 F HA -0.184 4.344 4.527 0.000 0.000 0.297 549 F C 1.997 177.667 175.800 -0.217 0.000 1.113 549 F CA 1.918 59.789 58.000 -0.214 0.000 1.218 549 F CB -0.381 38.390 39.000 -0.381 0.000 0.984 549 F HN 0.387 nan 8.300 nan 0.000 0.472 550 W N 0.657 122.056 121.300 0.166 0.000 2.476 550 W HA -0.093 4.567 4.660 0.000 0.000 0.281 550 W C 2.244 178.748 176.519 -0.024 0.000 1.230 550 W CA 0.635 58.015 57.345 0.058 0.000 1.287 550 W CB -0.411 29.144 29.460 0.159 0.000 1.108 550 W HN -0.053 nan 8.180 nan 0.000 0.567 551 D N 0.315 120.833 120.400 0.196 0.000 2.104 551 D HA -0.208 4.432 4.640 0.000 0.000 0.194 551 D C 2.231 178.537 176.300 0.011 0.000 0.994 551 D CA 2.056 56.115 54.000 0.098 0.000 0.830 551 D CB -0.867 39.978 40.800 0.075 0.000 0.959 551 D HN 0.095 nan 8.370 nan 0.000 0.452 552 A N 1.048 123.826 122.820 -0.070 0.000 1.902 552 A HA -0.179 4.141 4.320 0.000 0.000 0.217 552 A C 2.080 179.554 177.584 -0.183 0.000 1.181 552 A CA 1.307 53.258 52.037 -0.142 0.000 0.623 552 A CB -0.326 18.554 19.000 -0.200 0.000 0.818 552 A HN 0.029 nan 8.150 nan 0.000 0.443 553 E N -0.023 120.016 120.200 -0.268 0.000 2.038 553 E HA -0.142 4.208 4.350 0.000 0.000 0.195 553 E C 2.265 178.856 176.600 -0.016 0.000 1.000 553 E CA 1.491 57.770 56.400 -0.201 0.000 0.803 553 E CB -0.731 28.836 29.700 -0.220 0.000 0.750 553 E HN 0.370 nan 8.360 nan 0.000 0.448 554 V N 1.838 121.788 119.914 0.061 0.000 2.287 554 V HA -0.259 3.862 4.120 0.000 0.000 0.248 554 V C 2.491 178.599 176.094 0.023 0.000 1.053 554 V CA 1.660 64.006 62.300 0.078 0.000 1.027 554 V CB -0.506 31.380 31.823 0.105 0.000 0.646 554 V HN 0.209 nan 8.190 nan 0.000 0.447 555 Q N 0.077 119.872 119.800 -0.008 0.000 2.084 555 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 555 Q C 2.286 178.239 176.000 -0.079 0.000 0.978 555 Q CA 1.819 57.600 55.803 -0.036 0.000 0.844 555 Q CB -0.472 28.242 28.738 -0.040 0.000 0.898 555 Q HN 0.673 nan 8.270 nan 0.000 0.426 556 K N -0.052 120.286 120.400 -0.104 0.000 2.063 556 K HA -0.138 4.182 4.320 0.000 0.000 0.208 556 K C 1.984 178.483 176.600 -0.169 0.000 1.048 556 K CA 1.290 57.473 56.287 -0.173 0.000 0.928 556 K CB 0.046 32.445 32.500 -0.168 0.000 0.713 556 K HN 0.075 nan 8.250 nan 0.000 0.442 557 M N 0.625 120.215 119.600 -0.017 0.000 2.117 557 M HA -0.142 4.338 4.480 0.000 0.000 0.262 557 M C 2.202 178.515 176.300 0.022 0.000 1.065 557 M CA 1.485 56.843 55.300 0.098 0.000 1.114 557 M CB -0.730 31.947 32.600 0.128 0.000 1.361 557 M HN 0.215 nan 8.290 nan 0.000 0.408 558 I N -0.209 120.347 120.570 -0.023 0.000 2.206 558 I HA -0.241 3.930 4.170 0.000 0.000 0.239 558 I C 2.413 178.468 176.117 -0.104 0.000 1.078 558 I CA 0.934 62.216 61.300 -0.031 0.000 1.367 558 I CB -0.364 37.630 38.000 -0.010 0.000 1.078 558 I HN 0.167 nan 8.210 nan 0.000 0.413 559 K N 0.532 120.845 120.400 -0.144 0.000 2.062 559 K HA 0.009 4.329 4.320 0.000 0.000 0.205 559 K C 2.068 178.449 176.600 -0.365 0.000 1.051 559 K CA 1.118 57.295 56.287 -0.184 0.000 0.941 559 K CB -0.579 31.841 32.500 -0.134 0.000 0.719 559 K HN 0.206 nan 8.250 nan 0.000 0.440 560 V N -0.128 119.515 119.914 -0.452 0.000 2.426 560 V HA -0.115 4.005 4.120 0.000 0.000 0.242 560 V C 1.578 177.225 176.094 -0.745 0.000 1.036 560 V CA 1.214 63.138 62.300 -0.626 0.000 1.044 560 V CB -0.420 30.942 31.823 -0.769 0.000 0.688 560 V HN 0.095 nan 8.190 nan 0.000 0.462 561 Y N -0.728 119.366 120.300 -0.343 0.000 2.458 561 Y HA 0.323 4.873 4.550 0.000 0.000 0.256 561 Y C 1.093 176.922 175.900 -0.118 0.000 1.159 561 Y CA -0.805 57.176 58.100 -0.199 0.000 1.261 561 Y CB -0.453 37.963 38.460 -0.074 0.000 1.119 561 Y HN 0.404 nan 8.280 nan 0.000 0.524 562 H N -1.843 117.285 119.070 0.097 0.000 2.903 562 H HA -0.124 4.433 4.556 0.000 0.000 0.285 562 H C 0.667 176.023 175.328 0.046 0.000 1.231 562 H CA 0.279 56.358 56.048 0.052 0.000 1.135 562 H CB -1.604 28.184 29.762 0.043 0.000 1.328 562 H HN 0.312 nan 8.280 nan 0.000 0.388 563 A N 2.088 124.970 122.820 0.103 0.000 2.548 563 A HA 0.263 4.584 4.320 0.000 0.000 0.247 563 A C -1.250 176.365 177.584 0.050 0.000 1.067 563 A CA -0.564 51.510 52.037 0.061 0.000 0.757 563 A CB 0.216 19.241 19.000 0.043 0.000 0.996 563 A HN 0.126 nan 8.150 nan 0.000 0.504 564 P HA 0.269 nan 4.420 nan 0.000 0.238 564 P C -0.964 176.344 177.300 0.014 0.000 1.794 564 P CA 0.128 63.244 63.100 0.027 0.000 1.088 564 P CB 0.053 31.764 31.700 0.017 0.000 1.923 565 V N 3.338 123.262 119.914 0.017 0.000 2.487 565 V HA 0.220 4.340 4.120 0.000 0.000 0.298 565 V C 0.451 176.553 176.094 0.013 0.000 1.028 565 V CA -0.719 61.588 62.300 0.012 0.000 0.860 565 V CB 2.012 33.845 31.823 0.015 0.000 0.991 565 V HN 0.358 nan 8.190 nan 0.000 0.427 566 D N 2.288 122.694 120.400 0.010 0.000 2.411 566 D HA 0.102 4.742 4.640 0.000 0.000 0.251 566 D C 0.996 177.304 176.300 0.014 0.000 1.201 566 D CA -0.409 53.597 54.000 0.010 0.000 0.996 566 D CB 1.019 41.822 40.800 0.006 0.000 1.101 566 D HN 0.613 nan 8.370 nan 0.000 0.504 567 E N -0.129 120.080 120.200 0.014 0.000 2.051 567 E HA -0.205 4.145 4.350 0.000 0.000 0.192 567 E C 1.979 178.591 176.600 0.020 0.000 0.991 567 E CA 1.214 57.624 56.400 0.017 0.000 0.799 567 E CB -0.303 29.405 29.700 0.014 0.000 0.748 567 E HN 0.556 nan 8.360 nan 0.000 0.449 568 A N 1.323 124.153 122.820 0.017 0.000 1.883 568 A HA -0.237 4.083 4.320 0.000 0.000 0.217 568 A C 1.869 179.466 177.584 0.022 0.000 1.186 568 A CA 2.025 54.073 52.037 0.019 0.000 0.624 568 A CB -0.647 18.360 19.000 0.013 0.000 0.822 568 A HN 0.291 nan 8.150 nan 0.000 0.444 569 D N -0.117 120.293 120.400 0.017 0.000 2.144 569 D HA -0.021 4.619 4.640 0.000 0.000 0.199 569 D C 2.245 178.565 176.300 0.033 0.000 0.984 569 D CA 1.431 55.441 54.000 0.017 0.000 0.834 569 D CB -0.461 40.342 40.800 0.005 0.000 0.955 569 D HN 0.420 nan 8.370 nan 0.000 0.465 570 A N 1.039 123.880 122.820 0.034 0.000 1.908 570 A HA -0.242 4.078 4.320 0.000 0.000 0.218 570 A C 2.090 179.711 177.584 0.061 0.000 1.181 570 A CA 2.000 54.065 52.037 0.046 0.000 0.627 570 A CB -0.508 18.514 19.000 0.037 0.000 0.818 570 A HN 0.224 nan 8.150 nan 0.000 0.445 571 K N -0.381 120.051 120.400 0.054 0.000 2.057 571 K HA -0.020 4.300 4.320 0.000 0.000 0.206 571 K C 2.163 178.809 176.600 0.077 0.000 1.050 571 K CA 1.208 57.532 56.287 0.063 0.000 0.935 571 K CB -0.381 32.148 32.500 0.049 0.000 0.715 571 K HN 0.316 nan 8.250 nan 0.000 0.439 572 A N 1.495 124.356 122.820 0.069 0.000 1.883 572 A HA -0.166 4.154 4.320 0.000 0.000 0.217 572 A C 2.113 179.774 177.584 0.130 0.000 1.186 572 A CA 1.737 53.823 52.037 0.082 0.000 0.624 572 A CB -0.646 18.384 19.000 0.051 0.000 0.822 572 A HN 0.375 nan 8.150 nan 0.000 0.444 573 I N -0.381 120.261 120.570 0.121 0.000 2.142 573 I HA -0.270 3.900 4.170 0.000 0.000 0.240 573 I C 3.013 179.236 176.117 0.176 0.000 1.078 573 I CA 1.144 62.549 61.300 0.175 0.000 1.343 573 I CB -0.406 37.668 38.000 0.123 0.000 1.046 573 I HN 0.348 nan 8.210 nan 0.000 0.405 574 A N 0.512 123.414 122.820 0.137 0.000 1.908 574 A HA -0.264 4.057 4.320 0.000 0.000 0.218 574 A C 1.922 179.575 177.584 0.115 0.000 1.181 574 A CA 2.313 54.438 52.037 0.147 0.000 0.627 574 A CB -0.694 18.400 19.000 0.157 0.000 0.818 574 A HN 0.379 nan 8.150 nan 0.000 0.445 575 D N -1.685 118.784 120.400 0.116 0.000 2.097 575 D HA -0.152 4.489 4.640 0.000 0.000 0.195 575 D C 1.716 178.068 176.300 0.087 0.000 0.989 575 D CA 1.688 55.749 54.000 0.101 0.000 0.827 575 D CB -0.589 40.272 40.800 0.101 0.000 0.966 575 D HN 0.646 nan 8.370 nan 0.000 0.456 576 Y N 1.571 121.886 120.300 0.025 0.000 2.128 576 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 576 Y C 2.029 177.914 175.900 -0.024 0.000 1.154 576 Y CA 1.387 59.500 58.100 0.022 0.000 1.149 576 Y CB -0.627 37.874 38.460 0.069 0.000 0.976 576 Y HN -0.072 nan 8.280 nan 0.000 0.505 577 L N 0.264 121.190 121.223 -0.495 0.000 2.017 577 L HA -0.212 4.128 4.340 0.000 0.000 0.208 577 L C 2.873 179.317 176.870 -0.710 0.000 1.073 577 L CA 1.376 55.708 54.840 -0.846 0.000 0.745 577 L CB -1.110 40.310 42.059 -1.064 0.000 0.894 577 L HN 0.376 nan 8.230 nan 0.000 0.432 578 A N -0.498 122.142 122.820 -0.299 0.000 1.972 578 A HA -0.216 4.104 4.320 0.000 0.000 0.219 578 A C 2.416 180.001 177.584 0.001 0.000 1.169 578 A CA 1.660 53.723 52.037 0.044 0.000 0.635 578 A CB -0.353 18.766 19.000 0.198 0.000 0.810 578 A HN 0.303 nan 8.150 nan 0.000 0.446 579 K N -1.246 119.107 120.400 -0.078 0.000 2.186 579 K HA -0.039 4.281 4.320 0.000 0.000 0.202 579 K C 1.564 178.081 176.600 -0.139 0.000 1.052 579 K CA 1.484 57.732 56.287 -0.065 0.000 0.965 579 K CB 0.019 32.502 32.500 -0.029 0.000 0.746 579 K HN 0.463 nan 8.250 nan 0.000 0.457 580 T N -0.324 114.061 114.554 -0.282 0.000 3.031 580 T HA 0.068 4.418 4.350 0.000 0.000 0.254 580 T C 0.115 174.502 174.700 -0.522 0.000 1.060 580 T CA 0.666 62.506 62.100 -0.433 0.000 1.135 580 T CB -0.001 68.457 68.868 -0.683 0.000 0.896 580 T HN 0.022 nan 8.240 nan 0.000 0.472 581 Y N 0.000 120.128 120.300 -0.286 0.000 0.000 581 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 581 Y CA 0.000 58.028 58.100 -0.120 0.000 0.000 581 Y CB 0.000 38.345 38.460 -0.192 0.000 0.000 581 Y HN 0.000 nan 8.280 nan 0.000 0.000