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 3gxe_1_A DATA FIRST_RESID 516 DATA SEQUENCE DQcIVDDITY NVQDTFHKKH EEGHMLNcTc FGQGRGRWKc DPVDQcQDSE DATA SEQUENCE TGTFYQIGDS WEKYVHGVRY QcYcYGRGIG EWHcQPL 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 516 D HA 0.000 nan 4.640 nan 0.000 0.175 516 D C 0.000 176.331 176.300 0.052 0.000 2.045 516 D CA 0.000 54.028 54.000 0.047 0.000 0.868 516 D CB 0.000 40.837 40.800 0.061 0.000 0.688 517 Q N 0.034 119.870 119.800 0.059 0.000 2.553 517 Q HA 0.711 5.051 4.340 -0.000 0.000 0.293 517 Q C -1.123 174.934 176.000 0.095 0.000 1.038 517 Q CA -0.819 55.019 55.803 0.060 0.000 0.777 517 Q CB 2.404 31.154 28.738 0.018 0.000 1.487 517 Q HN 0.538 nan 8.270 nan 0.000 0.426 518 c N 1.173 119.835 118.600 0.103 0.000 2.456 518 c HA 0.693 5.263 4.570 -0.000 0.000 0.325 518 c C -0.398 173.707 174.090 0.024 0.000 1.217 518 c CA -0.538 55.874 56.329 0.139 0.000 1.687 518 c CB 0.181 42.813 42.510 0.203 0.000 2.270 518 c HN 0.583 nan 8.230 nan 0.000 0.499 519 I N 2.801 123.377 120.570 0.009 0.000 2.411 519 I HA 0.466 4.636 4.170 -0.000 0.000 0.284 519 I C -0.830 175.181 176.117 -0.177 0.000 1.012 519 I CA -0.263 60.984 61.300 -0.088 0.000 1.119 519 I CB 1.235 39.215 38.000 -0.033 0.000 1.261 519 I HN 0.301 nan 8.210 nan 0.000 0.448 520 V N 5.409 125.139 119.914 -0.308 0.000 2.409 520 V HA 0.417 4.537 4.120 -0.000 0.000 0.290 520 V C -0.072 175.873 176.094 -0.248 0.000 1.017 520 V CA -0.542 61.490 62.300 -0.447 0.000 0.841 520 V CB 1.020 32.350 31.823 -0.820 0.000 1.003 520 V HN 0.849 nan 8.190 nan 0.000 0.426 521 D N 3.383 123.692 120.400 -0.151 0.000 3.798 521 D HA -0.228 4.412 4.640 -0.000 0.000 0.150 521 D C 0.440 176.676 176.300 -0.106 0.000 0.953 521 D CA 1.657 55.598 54.000 -0.097 0.000 1.089 521 D CB -0.363 40.380 40.800 -0.096 0.000 0.535 521 D HN 0.700 nan 8.370 nan 0.000 0.563 522 D N 0.678 121.008 120.400 -0.117 0.000 2.342 522 D HA 0.292 4.932 4.640 -0.000 0.000 0.221 522 D C 0.167 176.355 176.300 -0.186 0.000 1.101 522 D CA 0.107 54.033 54.000 -0.123 0.000 0.837 522 D CB -0.016 40.726 40.800 -0.097 0.000 0.938 522 D HN 0.274 nan 8.370 nan 0.000 0.508 523 I N 0.150 120.566 120.570 -0.258 0.000 2.392 523 I HA 0.229 4.399 4.170 -0.000 0.000 0.295 523 I C 0.317 176.100 176.117 -0.556 0.000 0.985 523 I CA -0.410 60.627 61.300 -0.438 0.000 1.221 523 I CB 1.918 39.587 38.000 -0.552 0.000 1.366 523 I HN -0.347 nan 8.210 nan 0.000 0.467 524 T N 4.824 119.014 114.554 -0.607 0.000 2.794 524 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 524 T C -0.957 173.332 174.700 -0.685 0.000 0.987 524 T CA -0.285 61.526 62.100 -0.482 0.000 0.993 524 T CB 0.591 69.301 68.868 -0.263 0.000 0.939 524 T HN 0.203 nan 8.240 nan 0.000 0.449 525 Y N 1.644 121.799 120.300 -0.242 0.000 2.524 525 Y HA 0.466 5.016 4.550 -0.000 0.000 0.344 525 Y C 0.713 176.550 175.900 -0.104 0.000 1.012 525 Y CA -1.284 56.686 58.100 -0.217 0.000 1.068 525 Y CB 1.396 39.653 38.460 -0.337 0.000 1.249 525 Y HN 0.462 nan 8.280 nan 0.000 0.468 526 N N 0.077 118.836 118.700 0.100 0.000 2.493 526 N HA 0.296 5.036 4.740 -0.000 0.000 0.275 526 N C -0.829 174.725 175.510 0.073 0.000 1.186 526 N CA -0.470 52.617 53.050 0.062 0.000 0.978 526 N CB 1.444 39.954 38.487 0.038 0.000 1.184 526 N HN 0.289 nan 8.380 nan 0.000 0.487 527 V N 2.016 121.966 119.914 0.060 0.000 2.673 527 V HA -0.066 4.053 4.120 -0.000 0.000 0.303 527 V C 1.125 177.234 176.094 0.026 0.000 1.046 527 V CA 0.581 62.913 62.300 0.055 0.000 1.126 527 V CB 0.015 31.877 31.823 0.066 0.000 0.934 527 V HN 0.741 nan 8.190 nan 0.000 0.487 528 Q N 0.011 119.802 119.800 -0.016 0.000 2.385 528 Q HA -0.175 4.164 4.340 -0.000 0.000 0.215 528 Q C -0.170 175.803 176.000 -0.046 0.000 0.671 528 Q CA 1.032 56.807 55.803 -0.045 0.000 1.335 528 Q CB -0.738 27.998 28.738 -0.004 0.000 1.425 528 Q HN 0.910 nan 8.270 nan 0.000 0.781 529 D N 1.226 121.617 120.400 -0.014 0.000 2.302 529 D HA 0.279 4.919 4.640 -0.000 0.000 0.248 529 D C 0.405 176.699 176.300 -0.011 0.000 1.094 529 D CA 0.596 54.614 54.000 0.029 0.000 0.897 529 D CB 0.989 41.862 40.800 0.122 0.000 1.200 529 D HN 0.193 nan 8.370 nan 0.000 0.429 530 T N -0.951 113.596 114.554 -0.011 0.000 2.887 530 T HA 0.809 5.159 4.350 -0.000 0.000 0.288 530 T C -0.463 174.217 174.700 -0.034 0.000 1.021 530 T CA -0.837 61.184 62.100 -0.133 0.000 1.000 530 T CB 0.941 69.692 68.868 -0.195 0.000 1.034 530 T HN 0.335 nan 8.240 nan 0.000 0.467 531 F N -1.420 118.278 119.950 -0.420 0.000 2.817 531 F HA 0.750 5.276 4.527 -0.000 0.000 0.317 531 F C -1.307 174.204 175.800 -0.482 0.000 1.168 531 F CA -1.510 56.265 58.000 -0.375 0.000 0.911 531 F CB 0.670 39.400 39.000 -0.449 0.000 1.337 531 F HN 0.715 nan 8.300 nan 0.000 0.464 532 H N 0.077 119.169 119.070 0.037 0.000 2.670 532 H HA 0.749 5.305 4.556 -0.000 0.000 0.361 532 H C -1.148 174.215 175.328 0.059 0.000 1.169 532 H CA -0.995 55.024 56.048 -0.048 0.000 1.198 532 H CB 2.096 31.845 29.762 -0.023 0.000 1.700 532 H HN 0.736 nan 8.280 nan 0.000 0.542 533 K N 1.332 121.796 120.400 0.108 0.000 2.543 533 K HA 0.258 4.577 4.320 -0.000 0.000 0.255 533 K C -1.451 175.155 176.600 0.009 0.000 0.934 533 K CA -0.829 55.504 56.287 0.077 0.000 0.810 533 K CB 1.784 34.331 32.500 0.078 0.000 1.315 533 K HN 0.508 nan 8.250 nan 0.000 0.433 534 K N 3.521 123.907 120.400 -0.022 0.000 2.276 534 K HA 0.096 4.415 4.320 -0.000 0.000 0.285 534 K C -0.309 176.219 176.600 -0.120 0.000 1.062 534 K CA -0.560 55.676 56.287 -0.085 0.000 0.918 534 K CB 0.481 32.936 32.500 -0.074 0.000 1.055 534 K HN 0.557 nan 8.250 nan 0.000 0.477 535 H N 2.771 121.634 119.070 -0.345 0.000 2.836 535 H HA -0.079 4.477 4.556 -0.001 0.000 0.368 535 H C 0.685 175.859 175.328 -0.256 0.000 1.164 535 H CA 1.086 56.901 56.048 -0.388 0.000 1.425 535 H CB 1.267 30.472 29.762 -0.930 0.000 1.414 535 H HN 0.854 nan 8.280 nan 0.000 0.614 536 E N 1.824 121.773 120.200 -0.419 0.000 2.118 536 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 536 E C 1.293 177.937 176.600 0.073 0.000 0.992 536 E CA 1.048 57.363 56.400 -0.141 0.000 0.804 536 E CB 0.267 29.863 29.700 -0.174 0.000 0.741 536 E HN 0.613 nan 8.360 nan 0.000 0.458 537 E N -1.178 119.229 120.200 0.345 0.000 2.268 537 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 537 E C 1.467 178.212 176.600 0.243 0.000 0.995 537 E CA 1.024 57.605 56.400 0.302 0.000 0.836 537 E CB 0.461 30.397 29.700 0.392 0.000 0.763 537 E HN 0.495 nan 8.360 nan 0.000 0.491 538 G N 1.482 110.315 108.800 0.055 0.000 2.336 538 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.194 538 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.194 538 G C 0.294 175.077 174.900 -0.195 0.000 0.999 538 G CA 0.068 45.195 45.100 0.046 0.000 0.669 538 G HN 0.443 nan 8.290 nan 0.000 0.482 539 H N 0.626 119.302 119.070 -0.656 0.000 2.551 539 H HA 0.727 5.282 4.556 -0.000 0.000 0.358 539 H C 0.258 175.358 175.328 -0.381 0.000 1.151 539 H CA -0.545 54.907 56.048 -0.993 0.000 1.374 539 H CB 0.631 29.496 29.762 -1.495 0.000 1.473 539 H HN 0.032 nan 8.280 nan 0.000 0.574 540 M N 2.261 121.733 119.600 -0.213 0.000 2.274 540 M HA 0.313 4.792 4.480 -0.000 0.000 0.344 540 M C -0.177 176.109 176.300 -0.023 0.000 1.161 540 M CA -0.468 54.770 55.300 -0.103 0.000 1.126 540 M CB 0.965 33.526 32.600 -0.064 0.000 1.522 540 M HN 0.566 nan 8.290 nan 0.000 0.461 541 L N 2.912 124.139 121.223 0.007 0.000 2.370 541 L HA 0.514 4.854 4.340 -0.000 0.000 0.266 541 L C 0.037 176.899 176.870 -0.012 0.000 1.002 541 L CA -0.989 53.859 54.840 0.013 0.000 0.818 541 L CB 2.041 44.105 42.059 0.008 0.000 1.325 541 L HN 0.681 nan 8.230 nan 0.000 0.418 542 N N 1.128 119.775 118.700 -0.088 0.000 2.400 542 N HA 0.492 5.232 4.740 -0.000 0.000 0.288 542 N C -1.241 174.025 175.510 -0.406 0.000 1.024 542 N CA -0.421 52.440 53.050 -0.314 0.000 0.894 542 N CB 1.848 40.204 38.487 -0.218 0.000 1.173 542 N HN 0.507 nan 8.380 nan 0.000 0.487 543 c N 0.526 118.682 118.600 -0.739 0.000 2.848 543 c HA 0.753 5.323 4.570 -0.000 0.000 0.317 543 c C -0.043 173.540 174.090 -0.845 0.000 1.260 543 c CA -0.436 55.376 56.329 -0.862 0.000 1.656 543 c CB 1.695 43.286 42.510 -1.532 0.000 2.174 543 c HN 0.783 nan 8.230 nan 0.000 0.479 544 T N 0.411 114.630 114.554 -0.558 0.000 2.952 544 T HA 0.320 4.669 4.350 -0.000 0.000 0.305 544 T C -0.954 173.527 174.700 -0.365 0.000 1.064 544 T CA -0.234 61.548 62.100 -0.530 0.000 1.008 544 T CB 1.288 69.668 68.868 -0.814 0.000 1.078 544 T HN 0.868 nan 8.240 nan 0.000 0.459 545 c N 5.049 123.532 118.600 -0.194 0.000 2.227 545 c HA 0.511 5.081 4.570 -0.000 0.000 0.333 545 c C 1.080 175.097 174.090 -0.122 0.000 1.145 545 c CA -0.622 55.709 56.329 0.003 0.000 1.643 545 c CB -2.494 40.085 42.510 0.115 0.000 2.185 545 c HN 0.936 nan 8.230 nan 0.000 0.497 546 F N 3.900 123.933 119.950 0.139 0.000 2.262 546 F HA 0.271 4.798 4.527 -0.000 0.000 0.292 546 F C 2.198 178.047 175.800 0.083 0.000 1.081 546 F CA 1.517 59.568 58.000 0.085 0.000 1.355 546 F CB -0.690 38.344 39.000 0.056 0.000 1.069 546 F HN 0.831 nan 8.300 nan 0.000 0.506 547 G N -0.195 108.778 108.800 0.289 0.000 3.377 547 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.304 547 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.304 547 G C 0.535 175.526 174.900 0.152 0.000 1.366 547 G CA 0.374 45.589 45.100 0.192 0.000 1.020 547 G HN 0.303 nan 8.290 nan 0.000 0.621 548 Q N -0.416 119.457 119.800 0.123 0.000 2.494 548 Q HA -0.090 4.249 4.340 -0.000 0.000 0.272 548 Q C 1.541 177.576 176.000 0.058 0.000 1.145 548 Q CA 1.733 57.585 55.803 0.081 0.000 0.943 548 Q CB -1.887 26.890 28.738 0.066 0.000 1.338 548 Q HN 2.841 nan 8.270 nan 0.000 0.492 549 G N -0.444 108.393 108.800 0.062 0.000 2.176 549 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.253 549 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.253 549 G C 0.521 175.450 174.900 0.048 0.000 0.979 549 G CA 0.493 45.621 45.100 0.047 0.000 0.641 549 G HN 0.396 nan 8.290 nan 0.000 0.530 550 R N -0.476 120.061 120.500 0.062 0.000 2.549 550 R HA 0.418 4.757 4.340 -0.000 0.000 0.361 550 R C 1.471 177.829 176.300 0.097 0.000 0.969 550 R CA 0.328 56.465 56.100 0.061 0.000 1.158 550 R CB 0.795 31.118 30.300 0.038 0.000 1.456 550 R HN 1.276 nan 8.270 nan 0.000 0.540 551 G N 2.822 111.698 108.800 0.126 0.000 2.295 551 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.287 551 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.287 551 G C -0.270 174.789 174.900 0.264 0.000 1.055 551 G CA 0.035 45.250 45.100 0.191 0.000 0.922 551 G HN 0.247 nan 8.290 nan 0.000 0.503 552 R N 0.133 120.759 120.500 0.210 0.000 2.370 552 R HA 0.339 4.679 4.340 -0.000 0.000 0.309 552 R C 0.744 177.263 176.300 0.365 0.000 1.059 552 R CA 0.328 56.535 56.100 0.177 0.000 0.981 552 R CB 0.438 30.806 30.300 0.114 0.000 0.972 552 R HN 0.579 nan 8.270 nan 0.000 0.437 553 W N 2.474 123.899 121.300 0.209 0.000 2.781 553 W HA 0.634 5.294 4.660 0.000 0.000 0.345 553 W C -1.020 175.623 176.519 0.206 0.000 1.085 553 W CA -1.185 56.292 57.345 0.219 0.000 1.198 553 W CB 0.985 30.560 29.460 0.192 0.000 1.423 553 W HN 0.336 nan 8.180 nan 0.000 0.532 554 K N 1.426 122.072 120.400 0.409 0.000 2.469 554 K HA 0.643 4.962 4.320 -0.000 0.000 0.254 554 K C -1.808 174.900 176.600 0.180 0.000 0.939 554 K CA -0.294 56.126 56.287 0.222 0.000 0.812 554 K CB 2.383 35.055 32.500 0.287 0.000 1.301 554 K HN 0.663 nan 8.250 nan 0.000 0.433 555 c N 1.956 120.632 118.600 0.127 0.000 2.547 555 c HA 0.534 5.104 4.570 -0.000 0.000 0.313 555 c C -1.232 172.880 174.090 0.036 0.000 1.191 555 c CA -0.853 55.506 56.329 0.051 0.000 1.474 555 c CB 1.342 43.937 42.510 0.141 0.000 2.081 555 c HN 0.774 nan 8.230 nan 0.000 0.476 556 D N 2.376 122.772 120.400 -0.007 0.000 2.342 556 D HA 0.437 5.076 4.640 -0.000 0.000 0.243 556 D C -2.565 173.744 176.300 0.016 0.000 1.019 556 D CA -1.490 52.514 54.000 0.007 0.000 0.864 556 D CB 1.656 42.453 40.800 -0.005 0.000 1.315 556 D HN 0.169 nan 8.370 nan 0.000 0.468 557 P HA 0.023 nan 4.420 nan 0.000 0.266 557 P C -0.135 177.169 177.300 0.006 0.000 1.215 557 P CA -0.137 62.972 63.100 0.015 0.000 0.763 557 P CB 0.485 32.149 31.700 -0.060 0.000 0.806 558 V N 3.607 123.531 119.914 0.018 0.000 2.811 558 V HA -0.013 4.107 4.120 -0.000 0.000 0.302 558 V C 0.905 177.011 176.094 0.021 0.000 1.063 558 V CA 0.037 62.353 62.300 0.026 0.000 1.088 558 V CB 0.452 32.301 31.823 0.043 0.000 0.982 558 V HN 0.516 nan 8.190 nan 0.000 0.485 559 D N 4.253 124.675 120.400 0.036 0.000 2.412 559 D HA 0.233 4.872 4.640 -0.000 0.000 0.257 559 D C 0.023 176.359 176.300 0.060 0.000 1.217 559 D CA 0.428 54.460 54.000 0.053 0.000 0.897 559 D CB 0.198 41.037 40.800 0.064 0.000 1.132 559 D HN 0.687 nan 8.370 nan 0.000 0.493 560 Q N 1.690 121.536 119.800 0.077 0.000 2.648 560 Q HA 0.530 4.869 4.340 -0.000 0.000 0.300 560 Q C -1.369 174.718 176.000 0.145 0.000 0.954 560 Q CA -1.020 54.837 55.803 0.090 0.000 0.757 560 Q CB 0.535 29.306 28.738 0.055 0.000 1.482 560 Q HN 0.386 nan 8.270 nan 0.000 0.437 561 c N 0.570 119.242 118.600 0.121 0.000 2.391 561 c HA 0.627 5.196 4.570 -0.000 0.000 0.339 561 c C -0.550 173.490 174.090 -0.083 0.000 1.205 561 c CA -0.396 55.974 56.329 0.069 0.000 1.937 561 c CB 1.197 43.718 42.510 0.020 0.000 2.341 561 c HN 0.785 nan 8.230 nan 0.000 0.516 562 Q N 1.630 121.320 119.800 -0.183 0.000 2.325 562 Q HA 0.248 4.588 4.340 -0.000 0.000 0.270 562 Q C -1.149 174.547 176.000 -0.508 0.000 1.020 562 Q CA -0.306 55.235 55.803 -0.436 0.000 0.785 562 Q CB 1.208 29.698 28.738 -0.414 0.000 1.259 562 Q HN 0.791 nan 8.270 nan 0.000 0.452 563 D N 1.633 121.668 120.400 -0.609 0.000 2.424 563 D HA 0.039 4.679 4.640 -0.000 0.000 0.244 563 D C 0.291 176.494 176.300 -0.161 0.000 1.134 563 D CA 0.472 54.182 54.000 -0.484 0.000 0.881 563 D CB 1.445 42.082 40.800 -0.271 0.000 1.191 563 D HN 0.575 nan 8.370 nan 0.000 0.445 564 S N 3.103 118.862 115.700 0.098 0.000 2.345 564 S HA -0.166 4.303 4.470 -0.000 0.000 0.220 564 S C 1.524 176.167 174.600 0.071 0.000 1.031 564 S CA 1.014 59.300 58.200 0.144 0.000 0.996 564 S CB -0.098 63.260 63.200 0.263 0.000 0.882 564 S HN 0.552 nan 8.310 nan 0.000 0.445 565 E N 1.089 121.350 120.200 0.102 0.000 2.006 565 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 565 E C 2.592 179.211 176.600 0.030 0.000 0.993 565 E CA 1.792 58.242 56.400 0.083 0.000 0.808 565 E CB -0.759 29.019 29.700 0.129 0.000 0.764 565 E HN 0.692 nan 8.360 nan 0.000 0.449 566 T N -2.821 111.742 114.554 0.014 0.000 2.995 566 T HA 0.057 4.407 4.350 -0.000 0.000 0.269 566 T C 1.765 176.393 174.700 -0.121 0.000 1.091 566 T CA 0.810 62.890 62.100 -0.032 0.000 1.128 566 T CB -0.374 68.483 68.868 -0.017 0.000 0.891 566 T HN 0.377 nan 8.240 nan 0.000 0.492 567 G N 1.176 109.865 108.800 -0.185 0.000 2.175 567 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 567 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 567 G C 0.224 174.802 174.900 -0.536 0.000 0.979 567 G CA 0.480 45.392 45.100 -0.314 0.000 0.663 567 G HN 0.745 nan 8.290 nan 0.000 0.533 568 T N 0.564 114.826 114.554 -0.486 0.000 2.913 568 T HA 0.509 4.859 4.350 -0.000 0.000 0.297 568 T C 0.168 174.305 174.700 -0.938 0.000 1.029 568 T CA 0.201 61.921 62.100 -0.633 0.000 1.104 568 T CB 0.743 69.252 68.868 -0.599 0.000 0.964 568 T HN 0.190 nan 8.240 nan 0.000 0.532 569 F N 1.917 121.470 119.950 -0.663 0.000 2.404 569 F HA 0.498 5.025 4.527 -0.001 0.000 0.339 569 F C -0.185 175.054 175.800 -0.934 0.000 1.105 569 F CA -0.691 56.953 58.000 -0.594 0.000 1.087 569 F CB 0.907 39.731 39.000 -0.292 0.000 1.143 569 F HN 0.487 nan 8.300 nan 0.000 0.491 570 Y N 1.332 121.431 120.300 -0.335 0.000 2.462 570 Y HA 0.400 4.949 4.550 -0.001 0.000 0.346 570 Y C -0.236 175.547 175.900 -0.194 0.000 0.976 570 Y CA -1.250 56.608 58.100 -0.403 0.000 1.044 570 Y CB 1.430 39.356 38.460 -0.890 0.000 1.230 570 Y HN 0.379 nan 8.280 nan 0.000 0.455 571 Q N 1.993 121.794 119.800 0.002 0.000 2.260 571 Q HA 0.391 4.731 4.340 -0.000 0.000 0.242 571 Q C -0.134 175.850 176.000 -0.028 0.000 0.932 571 Q CA -0.707 55.087 55.803 -0.015 0.000 0.891 571 Q CB 1.661 30.374 28.738 -0.042 0.000 1.222 571 Q HN 0.681 nan 8.270 nan 0.000 0.453 572 I N 1.144 121.700 120.570 -0.023 0.000 2.821 572 I HA -0.095 4.075 4.170 -0.000 0.000 0.294 572 I C 1.325 177.373 176.117 -0.115 0.000 1.210 572 I CA 1.529 62.798 61.300 -0.051 0.000 1.430 572 I CB -0.274 37.736 38.000 0.016 0.000 1.356 572 I HN 0.962 nan 8.210 nan 0.000 0.563 573 G N 4.079 112.692 108.800 -0.311 0.000 2.234 573 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.235 573 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.235 573 G C 0.021 174.727 174.900 -0.325 0.000 0.997 573 G CA -0.374 44.559 45.100 -0.280 0.000 0.623 573 G HN 0.577 nan 8.290 nan 0.000 0.514 574 D N 1.145 121.392 120.400 -0.255 0.000 2.372 574 D HA 0.556 5.196 4.640 -0.000 0.000 0.243 574 D C 0.677 176.954 176.300 -0.039 0.000 1.121 574 D CA 1.023 54.995 54.000 -0.046 0.000 0.898 574 D CB 1.436 42.297 40.800 0.101 0.000 1.202 574 D HN 0.667 nan 8.370 nan 0.000 0.428 575 S N 0.555 116.344 115.700 0.149 0.000 2.536 575 S HA 0.797 5.267 4.470 -0.000 0.000 0.287 575 S C -1.171 173.568 174.600 0.230 0.000 1.101 575 S CA -1.106 57.181 58.200 0.145 0.000 0.950 575 S CB 1.150 64.439 63.200 0.147 0.000 1.056 575 S HN 0.614 nan 8.310 nan 0.000 0.481 576 W N 0.703 121.858 121.300 -0.242 0.000 3.047 576 W HA 0.852 5.511 4.660 -0.001 0.000 0.341 576 W C -1.145 175.291 176.519 -0.137 0.000 1.225 576 W CA -0.926 56.282 57.345 -0.228 0.000 1.150 576 W CB 0.696 29.850 29.460 -0.510 0.000 1.470 576 W HN 0.623 nan 8.180 nan 0.000 0.578 577 E N 1.367 121.595 120.200 0.046 0.000 2.263 577 E HA 0.592 4.942 4.350 -0.000 0.000 0.264 577 E C -1.165 175.480 176.600 0.076 0.000 0.923 577 E CA -1.385 54.989 56.400 -0.043 0.000 0.802 577 E CB 2.437 32.118 29.700 -0.032 0.000 1.228 577 E HN 0.451 nan 8.360 nan 0.000 0.417 578 K N 0.433 120.842 120.400 0.014 0.000 2.589 578 K HA 0.284 4.604 4.320 -0.000 0.000 0.265 578 K C -1.883 174.744 176.600 0.046 0.000 0.935 578 K CA -0.793 55.566 56.287 0.120 0.000 0.850 578 K CB 0.612 33.258 32.500 0.243 0.000 1.372 578 K HN 0.352 nan 8.250 nan 0.000 0.420 579 Y N 1.333 121.712 120.300 0.132 0.000 2.350 579 Y HA 0.402 4.952 4.550 -0.001 0.000 0.340 579 Y C -0.385 175.619 175.900 0.174 0.000 1.006 579 Y CA -0.327 57.837 58.100 0.106 0.000 1.166 579 Y CB 1.908 40.400 38.460 0.054 0.000 1.168 579 Y HN 0.323 nan 8.280 nan 0.000 0.502 580 V N 3.663 123.810 119.914 0.388 0.000 2.444 580 V HA 0.149 4.269 4.120 -0.000 0.000 0.294 580 V C -0.261 176.069 176.094 0.393 0.000 1.022 580 V CA -1.138 61.402 62.300 0.399 0.000 0.850 580 V CB 0.989 33.097 31.823 0.475 0.000 0.992 580 V HN 0.900 nan 8.190 nan 0.000 0.426 581 H N 4.070 123.256 119.070 0.193 0.000 2.557 581 H HA -0.212 4.344 4.556 -0.000 0.000 0.319 581 H C 1.319 176.721 175.328 0.124 0.000 1.102 581 H CA 1.558 57.688 56.048 0.138 0.000 1.126 581 H CB -0.859 28.980 29.762 0.129 0.000 1.498 581 H HN 1.544 nan 8.280 nan 0.000 0.411 582 G N -1.142 107.709 108.800 0.086 0.000 2.148 582 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.254 582 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.254 582 G C -0.031 174.964 174.900 0.159 0.000 0.981 582 G CA 0.229 45.363 45.100 0.055 0.000 0.670 582 G HN 0.742 nan 8.290 nan 0.000 0.528 583 V N 0.335 120.353 119.914 0.173 0.000 2.483 583 V HA 0.527 4.647 4.120 -0.000 0.000 0.297 583 V C 0.659 176.537 176.094 -0.360 0.000 1.027 583 V CA -1.067 61.184 62.300 -0.081 0.000 0.855 583 V CB 1.721 33.412 31.823 -0.220 0.000 0.995 583 V HN 0.430 nan 8.190 nan 0.000 0.424 584 R N 2.954 123.156 120.500 -0.495 0.000 2.491 584 R HA 0.421 4.761 4.340 -0.000 0.000 0.283 584 R C -1.612 174.286 176.300 -0.669 0.000 1.072 584 R CA -0.016 55.621 56.100 -0.772 0.000 1.048 584 R CB 0.475 30.291 30.300 -0.807 0.000 0.983 584 R HN 0.641 nan 8.270 nan 0.000 0.450 585 Y N 1.527 121.697 120.300 -0.218 0.000 2.477 585 Y HA 0.195 4.745 4.550 -0.000 0.000 0.347 585 Y C -0.364 175.419 175.900 -0.194 0.000 0.981 585 Y CA -0.866 57.149 58.100 -0.141 0.000 1.033 585 Y CB 2.094 40.515 38.460 -0.065 0.000 1.245 585 Y HN 0.476 nan 8.280 nan 0.000 0.455 586 Q N 2.292 122.089 119.800 -0.006 0.000 2.331 586 Q HA 0.566 4.906 4.340 -0.000 0.000 0.257 586 Q C -1.524 174.339 176.000 -0.229 0.000 0.957 586 Q CA -0.181 55.540 55.803 -0.136 0.000 0.923 586 Q CB 0.552 29.237 28.738 -0.089 0.000 1.212 586 Q HN 0.756 nan 8.270 nan 0.000 0.443 587 c N 3.926 122.173 118.600 -0.589 0.000 2.397 587 c HA 0.697 5.267 4.570 -0.000 0.000 0.343 587 c C -1.003 172.525 174.090 -0.937 0.000 1.188 587 c CA -0.758 55.026 56.329 -0.909 0.000 1.992 587 c CB 0.374 41.833 42.510 -1.752 0.000 2.358 587 c HN 0.894 nan 8.230 nan 0.000 0.518 588 Y N 0.498 120.401 120.300 -0.661 0.000 2.441 588 Y HA 0.482 5.031 4.550 -0.000 0.000 0.334 588 Y C -0.393 175.478 175.900 -0.049 0.000 1.061 588 Y CA -0.647 57.241 58.100 -0.354 0.000 1.032 588 Y CB 1.041 39.288 38.460 -0.356 0.000 1.266 588 Y HN 0.878 nan 8.280 nan 0.000 0.441 589 c N 7.386 125.797 118.600 -0.315 0.000 2.281 589 c HA 0.343 4.913 4.570 -0.000 0.000 0.336 589 c C 0.428 174.392 174.090 -0.210 0.000 1.217 589 c CA -0.178 56.156 56.329 0.007 0.000 1.730 589 c CB -1.505 41.057 42.510 0.086 0.000 2.338 589 c HN 1.024 nan 8.230 nan 0.000 0.521 590 Y N 4.308 124.745 120.300 0.229 0.000 2.389 590 Y HA 0.275 4.825 4.550 -0.001 0.000 0.292 590 Y C 2.132 178.138 175.900 0.176 0.000 1.117 590 Y CA 1.311 59.566 58.100 0.259 0.000 1.195 590 Y CB -0.313 38.327 38.460 0.299 0.000 1.076 590 Y HN 0.967 nan 8.280 nan 0.000 0.548 591 G N 0.421 109.419 108.800 0.331 0.000 3.487 591 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.295 591 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.295 591 G C 0.513 175.533 174.900 0.199 0.000 1.454 591 G CA 0.254 45.489 45.100 0.225 0.000 1.039 591 G HN 0.260 nan 8.290 nan 0.000 0.624 592 R N 0.104 120.704 120.500 0.166 0.000 3.422 592 R HA -0.101 4.239 4.340 -0.000 0.000 0.267 592 R C 1.545 177.905 176.300 0.099 0.000 1.074 592 R CA 1.487 57.664 56.100 0.128 0.000 0.718 592 R CB -2.017 28.360 30.300 0.130 0.000 1.157 592 R HN 2.744 nan 8.270 nan 0.000 0.440 593 G N 0.083 108.938 108.800 0.091 0.000 2.189 593 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 593 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 593 G C 0.582 175.525 174.900 0.072 0.000 0.975 593 G CA 0.783 45.925 45.100 0.071 0.000 0.644 593 G HN 0.700 nan 8.290 nan 0.000 0.537 594 I N -4.284 116.342 120.570 0.094 0.000 4.557 594 I HA 0.570 4.739 4.170 -0.000 0.000 0.333 594 I C 1.384 177.581 176.117 0.133 0.000 1.332 594 I CA 0.343 61.700 61.300 0.095 0.000 1.240 594 I CB 0.624 38.675 38.000 0.084 0.000 1.312 594 I HN 1.207 nan 8.210 nan 0.000 0.457 595 G N 2.857 111.756 108.800 0.165 0.000 2.248 595 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 595 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 595 G C -0.155 174.945 174.900 0.334 0.000 1.082 595 G CA 0.393 45.632 45.100 0.231 0.000 0.863 595 G HN 0.721 nan 8.290 nan 0.000 0.495 596 E N 0.517 120.886 120.200 0.282 0.000 2.290 596 E HA 0.464 4.814 4.350 -0.000 0.000 0.277 596 E C 0.691 177.522 176.600 0.385 0.000 1.035 596 E CA -0.794 55.752 56.400 0.244 0.000 0.873 596 E CB 0.420 30.261 29.700 0.235 0.000 1.029 596 E HN 0.528 nan 8.360 nan 0.000 0.419 597 W N 3.224 124.451 121.300 -0.122 0.000 3.167 597 W HA 0.500 5.160 4.660 -0.001 0.000 0.324 597 W C -1.698 174.414 176.519 -0.678 0.000 1.230 597 W CA -0.855 56.475 57.345 -0.026 0.000 1.184 597 W CB 0.427 29.993 29.460 0.177 0.000 1.414 597 W HN 0.575 nan 8.180 nan 0.000 0.551 598 H N 0.356 119.658 119.070 0.387 0.000 3.038 598 H HA 0.478 5.034 4.556 -0.001 0.000 0.362 598 H C -0.792 174.584 175.328 0.080 0.000 1.167 598 H CA -0.340 55.741 56.048 0.055 0.000 1.197 598 H CB 1.757 31.480 29.762 -0.066 0.000 1.840 598 H HN 0.547 nan 8.280 nan 0.000 0.540 599 c N 1.834 120.472 118.600 0.063 0.000 2.397 599 c HA 0.589 5.159 4.570 -0.000 0.000 0.343 599 c C -0.270 173.846 174.090 0.044 0.000 1.188 599 c CA -0.751 55.580 56.329 0.002 0.000 1.992 599 c CB 1.013 43.480 42.510 -0.073 0.000 2.358 599 c HN 0.717 nan 8.230 nan 0.000 0.518 600 Q N 0.899 120.771 119.800 0.119 0.000 2.394 600 Q HA 0.415 4.755 4.340 -0.000 0.000 0.273 600 Q C -2.751 173.392 176.000 0.238 0.000 1.089 600 Q CA -1.697 54.201 55.803 0.158 0.000 0.812 600 Q CB 2.140 30.918 28.738 0.066 0.000 1.353 600 Q HN 0.429 nan 8.270 nan 0.000 0.438 601 P HA 0.025 nan 4.420 nan 0.000 0.268 601 P C -0.369 176.884 177.300 -0.078 0.000 1.204 601 P CA 0.201 63.293 63.100 -0.013 0.000 0.768 601 P CB 0.399 32.096 31.700 -0.005 0.000 0.842 602 L N 0.000 121.116 121.223 -0.179 0.000 2.949 602 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 602 L CA 0.000 54.757 54.840 -0.138 0.000 0.813 602 L CB 0.000 42.001 42.059 -0.096 0.000 0.961 602 L HN 0.000 nan 8.230 nan 0.000 0.502