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 2z6f_1_A DATA FIRST_RESID 544 DATA SEQUENCE LTDLQEAHFV VFESEENSES VMDGFVEHPF YTATLNGQKY VVMKTKDDSY DATA SEQUENCE WKDLIVEGKR VTTVSKDPKN NSRTLIFPYI PDKAVYNAIV KVVVANIGYE DATA SEQUENCE GQYHVRIINQ DI 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 544 L HA 0.000 nan 4.340 nan 0.000 0.249 544 L C 0.000 176.832 176.870 -0.064 0.000 1.165 544 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 544 L CB 0.000 41.988 42.059 -0.118 0.000 0.961 545 T N -0.428 114.102 114.554 -0.040 0.000 2.864 545 T HA 0.452 4.812 4.350 0.017 0.000 0.289 545 T C -0.466 174.221 174.700 -0.023 0.000 1.082 545 T CA 0.099 62.179 62.100 -0.033 0.000 1.009 545 T CB 1.644 70.498 68.868 -0.022 0.000 1.234 545 T HN 0.735 nan 8.240 nan 0.000 0.526 546 D N 0.789 121.177 120.400 -0.020 0.000 2.697 546 D HA -0.144 4.506 4.640 0.017 0.000 0.238 546 D C -0.636 175.662 176.300 -0.003 0.000 1.152 546 D CA 0.417 54.410 54.000 -0.012 0.000 0.666 546 D CB -1.497 39.296 40.800 -0.012 0.000 1.037 546 D HN 0.437 nan 8.370 nan 0.000 0.423 547 L N 1.054 122.274 121.223 -0.004 0.000 2.477 547 L HA 0.173 4.523 4.340 0.017 0.000 0.272 547 L C 1.031 177.975 176.870 0.123 0.000 1.157 547 L CA 0.989 55.853 54.840 0.040 0.000 0.889 547 L CB 0.686 42.710 42.059 -0.058 0.000 1.158 547 L HN 0.144 nan 8.230 nan 0.000 0.473 548 Q N 3.412 123.312 119.800 0.166 0.000 2.356 548 Q HA 0.331 4.681 4.340 0.017 0.000 0.270 548 Q C -0.875 175.144 176.000 0.032 0.000 1.058 548 Q CA -0.897 54.968 55.803 0.103 0.000 0.802 548 Q CB 2.357 31.094 28.738 -0.001 0.000 1.303 548 Q HN 0.555 nan 8.270 nan 0.000 0.444 549 E N 0.801 120.905 120.200 -0.161 0.000 2.442 549 E HA 0.375 4.735 4.350 0.017 0.000 0.262 549 E C -0.839 175.490 176.600 -0.453 0.000 1.004 549 E CA -0.144 55.887 56.400 -0.615 0.000 0.928 549 E CB 0.523 29.940 29.700 -0.472 0.000 0.937 549 E HN 0.501 nan 8.360 nan 0.000 0.446 550 A N 3.065 125.618 122.820 -0.446 0.000 2.393 550 A HA 0.404 4.734 4.320 0.017 0.000 0.306 550 A C -1.510 175.990 177.584 -0.140 0.000 1.050 550 A CA -0.847 51.072 52.037 -0.196 0.000 0.724 550 A CB 0.764 19.867 19.000 0.171 0.000 1.248 550 A HN 0.714 nan 8.150 nan 0.000 0.424 551 H N 1.083 120.228 119.070 0.125 0.000 2.761 551 H HA 0.536 5.102 4.556 0.016 0.000 0.284 551 H C -1.290 173.978 175.328 -0.100 0.000 1.105 551 H CA 0.418 56.487 56.048 0.035 0.000 1.352 551 H CB 0.320 30.062 29.762 -0.034 0.000 1.423 551 H HN 0.496 nan 8.280 nan 0.000 0.464 552 F N 1.817 121.600 119.950 -0.279 0.000 2.577 552 F HA 0.545 5.083 4.527 0.018 0.000 0.318 552 F C -0.422 175.127 175.800 -0.418 0.000 1.065 552 F CA -1.037 56.611 58.000 -0.586 0.000 0.929 552 F CB 2.016 40.109 39.000 -1.511 0.000 1.237 552 F HN 0.281 nan 8.300 nan 0.000 0.468 553 V N 2.642 122.470 119.914 -0.143 0.000 2.971 553 V HA 0.683 4.813 4.120 0.017 0.000 0.309 553 V C -1.747 174.396 176.094 0.081 0.000 1.130 553 V CA -0.750 61.577 62.300 0.045 0.000 0.964 553 V CB 2.471 34.274 31.823 -0.032 0.000 1.029 553 V HN 0.453 nan 8.190 nan 0.000 0.427 554 V N 6.524 126.619 119.914 0.301 0.000 2.350 554 V HA 0.514 4.645 4.120 0.017 0.000 0.276 554 V C -0.352 176.007 176.094 0.443 0.000 1.028 554 V CA -0.386 62.112 62.300 0.330 0.000 0.860 554 V CB 0.929 32.979 31.823 0.379 0.000 0.990 554 V HN 0.631 nan 8.190 nan 0.000 0.453 555 F N 2.021 122.046 119.950 0.125 0.000 2.450 555 F HA 0.507 5.043 4.527 0.016 0.000 0.328 555 F C 1.009 176.855 175.800 0.078 0.000 1.068 555 F CA -1.700 56.351 58.000 0.085 0.000 1.007 555 F CB 1.136 40.175 39.000 0.065 0.000 1.251 555 F HN 0.508 nan 8.300 nan 0.000 0.492 556 E N -0.023 120.268 120.200 0.152 0.000 2.409 556 E HA 0.068 4.428 4.350 0.017 0.000 0.257 556 E C 0.945 177.619 176.600 0.123 0.000 1.150 556 E CA 0.393 56.843 56.400 0.083 0.000 0.942 556 E CB 0.582 30.276 29.700 -0.010 0.000 0.979 556 E HN 0.638 nan 8.360 nan 0.000 0.447 557 S N 1.386 117.155 115.700 0.115 0.000 2.382 557 S HA -0.194 4.286 4.470 0.017 0.000 0.228 557 S C 1.150 175.800 174.600 0.084 0.000 1.027 557 S CA 1.228 59.505 58.200 0.127 0.000 0.991 557 S CB -0.062 63.225 63.200 0.145 0.000 0.823 557 S HN 0.555 nan 8.310 nan 0.000 0.469 558 E N 0.128 120.357 120.200 0.048 0.000 2.676 558 E HA 0.294 4.654 4.350 0.017 0.000 0.222 558 E C -0.567 176.034 176.600 0.003 0.000 0.968 558 E CA -0.096 56.319 56.400 0.025 0.000 1.090 558 E CB 0.709 30.415 29.700 0.011 0.000 1.066 558 E HN 0.469 nan 8.360 nan 0.000 0.496 559 E N 0.939 121.129 120.200 -0.017 0.000 2.256 559 E HA 0.250 4.610 4.350 0.017 0.000 0.268 559 E C -0.829 175.678 176.600 -0.154 0.000 0.877 559 E CA -0.595 55.760 56.400 -0.075 0.000 0.757 559 E CB 1.272 30.913 29.700 -0.099 0.000 1.183 559 E HN -0.035 nan 8.360 nan 0.000 0.418 560 N N 2.080 120.672 118.700 -0.179 0.000 3.254 560 N HA 0.061 4.811 4.740 0.017 0.000 0.308 560 N C -0.995 173.987 175.510 -0.880 0.000 1.281 560 N CA 0.145 52.996 53.050 -0.332 0.000 1.212 560 N CB 0.064 38.542 38.487 -0.014 0.000 1.478 560 N HN 0.348 nan 8.380 nan 0.000 0.548 561 S N -1.618 113.394 115.700 -1.146 0.000 2.625 561 S HA 0.371 4.851 4.470 0.017 0.000 0.271 561 S C -0.607 173.513 174.600 -0.801 0.000 1.161 561 S CA -1.183 56.394 58.200 -1.038 0.000 0.820 561 S CB 1.525 64.475 63.200 -0.417 0.000 1.137 561 S HN 0.314 nan 8.310 nan 0.000 0.470 562 E N 0.659 120.682 120.200 -0.295 0.000 2.442 562 E HA 0.358 4.718 4.350 0.017 0.000 0.262 562 E C 0.034 176.661 176.600 0.045 0.000 1.004 562 E CA -0.397 56.053 56.400 0.082 0.000 0.928 562 E CB 0.439 30.229 29.700 0.150 0.000 0.937 562 E HN 0.511 nan 8.360 nan 0.000 0.446 563 S N 2.149 117.936 115.700 0.144 0.000 2.617 563 S HA 0.046 4.526 4.470 0.017 0.000 0.269 563 S C 1.162 175.819 174.600 0.095 0.000 1.292 563 S CA -0.660 57.594 58.200 0.090 0.000 1.010 563 S CB 1.285 64.561 63.200 0.127 0.000 0.944 563 S HN 0.487 nan 8.310 nan 0.000 0.536 564 V N 4.659 124.598 119.914 0.042 0.000 2.380 564 V HA -0.227 3.903 4.120 0.017 0.000 0.251 564 V C 2.421 178.657 176.094 0.237 0.000 1.063 564 V CA 2.521 64.878 62.300 0.095 0.000 1.055 564 V CB -0.888 30.951 31.823 0.027 0.000 0.657 564 V HN 0.973 nan 8.190 nan 0.000 0.455 565 M N 0.260 119.962 119.600 0.169 0.000 2.202 565 M HA -0.251 4.239 4.480 0.017 0.000 0.262 565 M C 1.840 178.361 176.300 0.368 0.000 1.063 565 M CA 2.390 57.827 55.300 0.227 0.000 1.097 565 M CB -0.396 32.259 32.600 0.091 0.000 1.382 565 M HN 0.397 nan 8.290 nan 0.000 0.413 566 D N -0.324 120.272 120.400 0.328 0.000 2.182 566 D HA -0.114 4.536 4.640 0.017 0.000 0.201 566 D C 1.912 178.447 176.300 0.391 0.000 0.986 566 D CA 1.687 55.931 54.000 0.407 0.000 0.847 566 D CB -0.297 40.719 40.800 0.361 0.000 0.942 566 D HN 0.541 nan 8.370 nan 0.000 0.467 567 G N -1.259 107.678 108.800 0.229 0.000 2.509 567 G HA2 -0.182 3.788 3.960 0.017 0.000 0.218 567 G HA3 -0.182 3.788 3.960 0.017 0.000 0.218 567 G C 0.857 175.713 174.900 -0.073 0.000 1.124 567 G CA 0.118 45.237 45.100 0.031 0.000 0.776 567 G HN 0.290 nan 8.290 nan 0.000 0.547 568 F N 0.358 120.457 119.950 0.248 0.000 2.660 568 F HA 0.328 4.860 4.527 0.008 0.000 0.302 568 F C 0.687 176.718 175.800 0.386 0.000 1.103 568 F CA -0.518 57.675 58.000 0.322 0.000 1.340 568 F CB 0.598 39.807 39.000 0.348 0.000 1.048 568 F HN 0.018 nan 8.300 nan 0.000 0.551 569 V N -3.476 116.669 119.914 0.385 0.000 2.914 569 V HA 0.535 4.665 4.120 0.017 0.000 0.314 569 V C -0.308 175.760 176.094 -0.044 0.000 1.084 569 V CA -1.217 61.174 62.300 0.150 0.000 0.963 569 V CB 1.828 33.725 31.823 0.123 0.000 1.025 569 V HN -0.031 nan 8.190 nan 0.000 0.432 570 E N 1.434 121.533 120.200 -0.169 0.000 2.349 570 E HA 0.501 4.861 4.350 0.017 0.000 0.262 570 E C -1.266 175.182 176.600 -0.252 0.000 1.088 570 E CA -0.409 55.933 56.400 -0.097 0.000 0.899 570 E CB 1.075 30.748 29.700 -0.045 0.000 1.044 570 E HN 0.910 nan 8.360 nan 0.000 0.420 571 H N 0.090 119.283 119.070 0.204 0.000 2.717 571 H HA 0.303 4.869 4.556 0.016 0.000 0.366 571 H C -2.041 173.395 175.328 0.180 0.000 1.132 571 H CA -1.600 54.608 56.048 0.267 0.000 1.180 571 H CB 0.789 30.704 29.762 0.256 0.000 1.678 571 H HN 0.382 nan 8.280 nan 0.000 0.537 572 P HA 0.157 nan 4.420 nan 0.000 0.274 572 P C -0.389 177.022 177.300 0.184 0.000 1.246 572 P CA -0.276 62.952 63.100 0.213 0.000 0.795 572 P CB 1.050 32.725 31.700 -0.041 0.000 1.006 573 F N -0.390 119.493 119.950 -0.112 0.000 2.408 573 F HA 0.209 4.748 4.527 0.019 0.000 0.303 573 F C 0.602 176.166 175.800 -0.394 0.000 1.268 573 F CA -0.334 57.557 58.000 -0.182 0.000 1.218 573 F CB 0.369 39.191 39.000 -0.298 0.000 1.283 573 F HN 0.218 nan 8.300 nan 0.000 0.545 574 Y N -0.870 119.423 120.300 -0.011 0.000 2.536 574 Y HA 0.343 4.903 4.550 0.016 0.000 0.347 574 Y C 0.201 176.036 175.900 -0.110 0.000 1.000 574 Y CA -1.085 56.978 58.100 -0.062 0.000 1.051 574 Y CB 1.968 40.375 38.460 -0.088 0.000 1.259 574 Y HN 0.457 nan 8.280 nan 0.000 0.468 575 T N -0.469 114.103 114.554 0.030 0.000 2.943 575 T HA 0.963 5.323 4.350 0.017 0.000 0.284 575 T C -0.465 174.236 174.700 0.002 0.000 1.015 575 T CA -0.585 61.493 62.100 -0.037 0.000 1.042 575 T CB 1.786 70.561 68.868 -0.156 0.000 1.055 575 T HN 0.916 nan 8.240 nan 0.000 0.500 576 A N 1.020 123.836 122.820 -0.006 0.000 2.602 576 A HA 0.743 5.073 4.320 0.017 0.000 0.290 576 A C -0.372 177.246 177.584 0.057 0.000 1.114 576 A CA -0.999 51.043 52.037 0.007 0.000 0.683 576 A CB 1.283 20.271 19.000 -0.020 0.000 1.281 576 A HN 0.832 nan 8.150 nan 0.000 0.416 577 T N 1.108 115.689 114.554 0.045 0.000 2.795 577 T HA 0.590 4.950 4.350 0.017 0.000 0.282 577 T C -1.177 173.574 174.700 0.086 0.000 0.980 577 T CA -0.068 62.083 62.100 0.085 0.000 1.012 577 T CB 0.809 69.698 68.868 0.036 0.000 0.936 577 T HN 0.721 nan 8.240 nan 0.000 0.457 578 L N 4.285 125.612 121.223 0.173 0.000 2.439 578 L HA 0.447 4.797 4.340 0.017 0.000 0.270 578 L C -0.149 176.810 176.870 0.149 0.000 0.972 578 L CA -0.276 54.613 54.840 0.082 0.000 0.836 578 L CB 0.729 42.725 42.059 -0.106 0.000 1.255 578 L HN 0.836 nan 8.230 nan 0.000 0.404 579 N N 4.110 122.853 118.700 0.072 0.000 2.699 579 N HA -0.206 4.544 4.740 0.017 0.000 0.256 579 N C 0.942 176.500 175.510 0.079 0.000 0.993 579 N CA 0.721 53.811 53.050 0.068 0.000 0.759 579 N CB -0.959 37.568 38.487 0.068 0.000 0.906 579 N HN 1.279 nan 8.380 nan 0.000 0.541 580 G N -1.172 107.668 108.800 0.067 0.000 2.184 580 G HA2 -0.383 3.587 3.960 0.017 0.000 0.264 580 G HA3 -0.383 3.587 3.960 0.017 0.000 0.264 580 G C -0.094 174.837 174.900 0.053 0.000 0.975 580 G CA 0.851 45.982 45.100 0.051 0.000 0.642 580 G HN 0.693 nan 8.290 nan 0.000 0.536 581 Q N 0.255 120.111 119.800 0.093 0.000 2.337 581 Q HA 0.682 5.032 4.340 0.017 0.000 0.266 581 Q C -0.212 175.792 176.000 0.006 0.000 1.023 581 Q CA -0.897 54.918 55.803 0.019 0.000 0.829 581 Q CB 1.104 29.837 28.738 -0.009 0.000 1.306 581 Q HN 0.298 nan 8.270 nan 0.000 0.449 582 K N 3.061 123.404 120.400 -0.094 0.000 2.205 582 K HA 0.368 4.698 4.320 0.017 0.000 0.279 582 K C -1.300 175.188 176.600 -0.187 0.000 1.027 582 K CA -0.231 56.022 56.287 -0.057 0.000 0.932 582 K CB 0.478 32.939 32.500 -0.065 0.000 1.032 582 K HN 0.669 nan 8.250 nan 0.000 0.466 583 Y N 1.183 121.481 120.300 -0.003 0.000 2.536 583 Y HA 0.318 4.878 4.550 0.018 0.000 0.347 583 Y C -0.385 175.417 175.900 -0.163 0.000 1.000 583 Y CA -1.172 56.894 58.100 -0.056 0.000 1.051 583 Y CB 1.901 40.297 38.460 -0.106 0.000 1.259 583 Y HN 0.133 nan 8.280 nan 0.000 0.468 584 V N 3.410 123.178 119.914 -0.244 0.000 2.498 584 V HA 0.337 4.467 4.120 0.017 0.000 0.279 584 V C -0.445 175.293 176.094 -0.593 0.000 1.048 584 V CA -0.707 61.250 62.300 -0.570 0.000 0.967 584 V CB 1.036 32.133 31.823 -1.209 0.000 0.988 584 V HN 0.489 nan 8.190 nan 0.000 0.473 585 V N 6.425 126.115 119.914 -0.374 0.000 2.384 585 V HA 0.541 4.671 4.120 0.017 0.000 0.287 585 V C -0.143 175.722 176.094 -0.382 0.000 1.020 585 V CA -0.366 61.754 62.300 -0.300 0.000 0.850 585 V CB 1.448 33.178 31.823 -0.154 0.000 0.987 585 V HN 0.904 nan 8.190 nan 0.000 0.436 586 M N 4.568 123.903 119.600 -0.441 0.000 2.464 586 M HA 0.634 5.125 4.480 0.017 0.000 0.308 586 M C -1.237 174.792 176.300 -0.451 0.000 1.127 586 M CA -0.724 54.184 55.300 -0.654 0.000 0.913 586 M CB 2.346 34.561 32.600 -0.642 0.000 1.689 586 M HN 0.519 nan 8.290 nan 0.000 0.445 587 K N 2.023 122.154 120.400 -0.449 0.000 2.292 587 K HA 0.513 4.843 4.320 0.017 0.000 0.257 587 K C -0.656 175.769 176.600 -0.293 0.000 0.940 587 K CA -0.499 55.599 56.287 -0.315 0.000 0.811 587 K CB 2.012 34.382 32.500 -0.217 0.000 1.120 587 K HN 0.692 nan 8.250 nan 0.000 0.428 588 T N -0.431 113.926 114.554 -0.328 0.000 2.934 588 T HA 0.497 4.857 4.350 0.017 0.000 0.283 588 T C -0.255 174.389 174.700 -0.093 0.000 1.005 588 T CA -0.927 60.979 62.100 -0.324 0.000 1.041 588 T CB 1.038 69.361 68.868 -0.909 0.000 1.042 588 T HN 0.319 nan 8.240 nan 0.000 0.505 589 K N 0.759 121.262 120.400 0.171 0.000 2.208 589 K HA 0.403 4.733 4.320 0.017 0.000 0.247 589 K C -0.888 175.925 176.600 0.355 0.000 0.953 589 K CA -1.004 55.405 56.287 0.204 0.000 0.837 589 K CB 1.018 33.646 32.500 0.214 0.000 1.131 589 K HN 0.663 nan 8.250 nan 0.000 0.431 590 D N 1.904 122.383 120.400 0.131 0.000 2.697 590 D HA -0.192 4.458 4.640 0.017 0.000 0.235 590 D C 0.334 176.646 176.300 0.020 0.000 1.167 590 D CA 0.950 54.896 54.000 -0.091 0.000 0.656 590 D CB -0.964 39.672 40.800 -0.275 0.000 1.025 590 D HN 0.763 nan 8.370 nan 0.000 0.419 591 D N -0.145 120.252 120.400 -0.005 0.000 2.149 591 D HA -0.166 4.485 4.640 0.017 0.000 0.198 591 D C 1.865 178.242 176.300 0.129 0.000 0.990 591 D CA 1.887 55.855 54.000 -0.053 0.000 0.839 591 D CB 0.130 40.819 40.800 -0.184 0.000 0.948 591 D HN 0.356 nan 8.370 nan 0.000 0.460 592 S N -0.937 114.799 115.700 0.060 0.000 2.440 592 S HA -0.217 4.263 4.470 0.017 0.000 0.238 592 S C 1.689 176.477 174.600 0.313 0.000 1.010 592 S CA 0.640 58.919 58.200 0.132 0.000 0.972 592 S CB -0.703 62.550 63.200 0.089 0.000 0.774 592 S HN 0.304 nan 8.310 nan 0.000 0.501 593 Y N 0.219 120.654 120.300 0.224 0.000 2.373 593 Y HA 0.232 4.794 4.550 0.020 0.000 0.293 593 Y C 0.571 176.545 175.900 0.124 0.000 1.129 593 Y CA -1.430 56.748 58.100 0.130 0.000 1.226 593 Y CB -1.015 37.444 38.460 -0.001 0.000 1.000 593 Y HN 0.315 nan 8.280 nan 0.000 0.549 594 W N 1.314 122.681 121.300 0.111 0.000 2.287 594 W HA 0.304 4.970 4.660 0.009 0.000 0.313 594 W C 1.322 177.860 176.519 0.031 0.000 1.267 594 W CA -0.853 56.522 57.345 0.048 0.000 1.201 594 W CB 0.706 30.182 29.460 0.027 0.000 1.196 594 W HN -0.297 nan 8.180 nan 0.000 0.536 595 K N 0.767 121.288 120.400 0.202 0.000 2.262 595 K HA 0.079 4.409 4.320 0.017 0.000 0.200 595 K C -0.322 176.343 176.600 0.109 0.000 1.058 595 K CA 0.756 57.111 56.287 0.114 0.000 0.974 595 K CB 0.343 32.865 32.500 0.037 0.000 0.910 595 K HN 0.366 nan 8.250 nan 0.000 0.484 596 D N -0.553 119.919 120.400 0.120 0.000 2.661 596 D HA 0.371 5.021 4.640 0.017 0.000 0.228 596 D C -1.882 174.508 176.300 0.149 0.000 1.210 596 D CA -0.591 53.471 54.000 0.103 0.000 0.826 596 D CB 1.766 42.590 40.800 0.041 0.000 1.542 596 D HN -0.169 nan 8.370 nan 0.000 0.447 597 L N 3.119 124.424 121.223 0.136 0.000 2.528 597 L HA 0.538 4.888 4.340 0.017 0.000 0.267 597 L C -1.906 175.004 176.870 0.068 0.000 0.961 597 L CA -0.473 54.453 54.840 0.143 0.000 0.866 597 L CB 1.416 43.625 42.059 0.249 0.000 1.248 597 L HN 0.286 nan 8.230 nan 0.000 0.404 598 I N 6.222 126.806 120.570 0.023 0.000 2.389 598 I HA 0.502 4.682 4.170 0.017 0.000 0.288 598 I C -0.557 175.534 176.117 -0.043 0.000 0.999 598 I CA -0.701 60.596 61.300 -0.005 0.000 1.129 598 I CB 1.763 39.751 38.000 -0.020 0.000 1.288 598 I HN 0.248 nan 8.210 nan 0.000 0.444 599 V N 5.984 125.857 119.914 -0.068 0.000 2.444 599 V HA 0.354 4.484 4.120 0.017 0.000 0.294 599 V C 0.342 176.414 176.094 -0.037 0.000 1.022 599 V CA -0.567 61.644 62.300 -0.148 0.000 0.850 599 V CB 1.477 32.996 31.823 -0.508 0.000 0.992 599 V HN 0.783 nan 8.190 nan 0.000 0.426 600 E N 3.787 123.988 120.200 0.001 0.000 2.328 600 E HA -0.278 4.082 4.350 0.017 0.000 0.233 600 E C 1.241 177.860 176.600 0.032 0.000 1.219 600 E CA 1.147 57.568 56.400 0.035 0.000 0.717 600 E CB -1.340 28.404 29.700 0.074 0.000 1.210 600 E HN 1.601 nan 8.360 nan 0.000 0.381 601 G N -0.671 108.139 108.800 0.017 0.000 2.176 601 G HA2 -0.339 3.631 3.960 0.017 0.000 0.253 601 G HA3 -0.339 3.631 3.960 0.017 0.000 0.253 601 G C 0.195 175.111 174.900 0.027 0.000 0.979 601 G CA 0.690 45.801 45.100 0.019 0.000 0.641 601 G HN 0.276 nan 8.290 nan 0.000 0.530 602 K N -0.096 120.326 120.400 0.036 0.000 2.324 602 K HA 0.516 4.846 4.320 0.017 0.000 0.253 602 K C 0.304 176.935 176.600 0.051 0.000 0.932 602 K CA -0.985 55.333 56.287 0.051 0.000 0.799 602 K CB 1.877 34.424 32.500 0.079 0.000 1.154 602 K HN 0.205 nan 8.250 nan 0.000 0.425 603 R N 2.040 122.569 120.500 0.049 0.000 2.570 603 R HA 0.033 4.383 4.340 0.017 0.000 0.277 603 R C 0.301 176.649 176.300 0.079 0.000 1.039 603 R CA -0.290 55.842 56.100 0.053 0.000 1.065 603 R CB 0.369 30.694 30.300 0.042 0.000 0.964 603 R HN 0.484 nan 8.270 nan 0.000 0.428 604 V N 1.354 121.322 119.914 0.090 0.000 3.319 604 V HA 0.283 4.413 4.120 0.017 0.000 0.303 604 V C 0.014 176.156 176.094 0.079 0.000 1.094 604 V CA -0.281 62.098 62.300 0.132 0.000 1.106 604 V CB 1.412 33.333 31.823 0.163 0.000 1.099 604 V HN 0.734 nan 8.190 nan 0.000 0.476 605 T N 1.851 116.445 114.554 0.066 0.000 2.779 605 T HA 0.436 4.797 4.350 0.017 0.000 0.280 605 T C 0.010 174.680 174.700 -0.050 0.000 0.987 605 T CA -0.085 62.014 62.100 -0.001 0.000 0.966 605 T CB 1.103 69.956 68.868 -0.025 0.000 0.933 605 T HN 0.968 nan 8.240 nan 0.000 0.442 606 T N 2.657 117.174 114.554 -0.063 0.000 2.817 606 T HA 0.283 4.643 4.350 0.017 0.000 0.293 606 T C 1.614 176.249 174.700 -0.108 0.000 0.964 606 T CA -0.531 61.514 62.100 -0.093 0.000 1.085 606 T CB 0.954 69.772 68.868 -0.083 0.000 0.921 606 T HN 0.549 nan 8.240 nan 0.000 0.502 607 V N 0.865 120.700 119.914 -0.132 0.000 3.523 607 V HA 0.399 4.529 4.120 0.017 0.000 0.255 607 V C 0.585 176.607 176.094 -0.120 0.000 1.226 607 V CA 0.472 62.690 62.300 -0.137 0.000 1.092 607 V CB -0.237 31.484 31.823 -0.170 0.000 0.817 607 V HN 0.847 nan 8.190 nan 0.000 0.458 608 S N -0.918 114.708 115.700 -0.123 0.000 2.611 608 S HA 0.643 5.123 4.470 0.017 0.000 0.268 608 S C -1.293 173.239 174.600 -0.113 0.000 1.156 608 S CA -0.993 57.142 58.200 -0.109 0.000 0.817 608 S CB 2.060 65.195 63.200 -0.109 0.000 1.122 608 S HN 0.372 nan 8.310 nan 0.000 0.466 609 K N 0.022 120.364 120.400 -0.097 0.000 2.375 609 K HA 0.577 4.907 4.320 0.017 0.000 0.249 609 K C -1.865 174.684 176.600 -0.086 0.000 0.942 609 K CA -0.643 55.586 56.287 -0.096 0.000 0.806 609 K CB 1.795 34.248 32.500 -0.079 0.000 1.227 609 K HN 0.654 nan 8.250 nan 0.000 0.430 610 D N 3.192 123.540 120.400 -0.088 0.000 2.513 610 D HA 0.181 4.831 4.640 0.017 0.000 0.295 610 D C -1.776 174.486 176.300 -0.063 0.000 1.202 610 D CA -2.247 51.709 54.000 -0.073 0.000 0.849 610 D CB 1.082 41.834 40.800 -0.080 0.000 1.116 610 D HN 0.137 nan 8.370 nan 0.000 0.502 611 P HA -0.167 nan 4.420 nan 0.000 0.218 611 P C 1.234 178.513 177.300 -0.035 0.000 1.146 611 P CA 0.793 63.868 63.100 -0.042 0.000 0.813 611 P CB 0.604 32.284 31.700 -0.033 0.000 0.778 612 K N 0.010 120.390 120.400 -0.034 0.000 2.288 612 K HA -0.018 4.312 4.320 0.017 0.000 0.201 612 K C 1.157 177.740 176.600 -0.027 0.000 1.048 612 K CA 1.001 57.272 56.287 -0.026 0.000 0.956 612 K CB -0.484 32.002 32.500 -0.024 0.000 0.746 612 K HN 0.175 nan 8.250 nan 0.000 0.461 613 N N 0.361 119.040 118.700 -0.036 0.000 2.238 613 N HA 0.023 4.773 4.740 0.017 0.000 0.222 613 N C -0.792 174.693 175.510 -0.042 0.000 1.133 613 N CA -0.211 52.818 53.050 -0.035 0.000 0.854 613 N CB 0.364 38.829 38.487 -0.038 0.000 1.041 613 N HN 0.052 nan 8.380 nan 0.000 0.510 614 N N 1.358 120.031 118.700 -0.046 0.000 2.689 614 N HA -0.216 4.534 4.740 0.017 0.000 0.263 614 N C -1.362 174.103 175.510 -0.076 0.000 0.987 614 N CA 0.572 53.588 53.050 -0.058 0.000 0.782 614 N CB -0.973 37.477 38.487 -0.062 0.000 0.903 614 N HN 0.316 nan 8.380 nan 0.000 0.547 615 S N 0.080 115.724 115.700 -0.094 0.000 2.595 615 S HA 0.795 5.276 4.470 0.017 0.000 0.281 615 S C -0.827 173.675 174.600 -0.164 0.000 1.117 615 S CA -0.826 57.294 58.200 -0.135 0.000 0.873 615 S CB 1.753 64.886 63.200 -0.112 0.000 1.108 615 S HN 0.506 nan 8.310 nan 0.000 0.477 616 R N 1.232 121.595 120.500 -0.228 0.000 2.698 616 R HA 0.567 4.917 4.340 0.017 0.000 0.275 616 R C -1.588 174.564 176.300 -0.247 0.000 1.001 616 R CA -0.420 55.543 56.100 -0.229 0.000 0.896 616 R CB 1.879 32.014 30.300 -0.274 0.000 1.218 616 R HN 0.645 nan 8.270 nan 0.000 0.462 617 T N 5.318 119.748 114.554 -0.207 0.000 2.771 617 T HA 0.452 4.812 4.350 0.017 0.000 0.281 617 T C -0.652 173.928 174.700 -0.201 0.000 0.982 617 T CA -0.597 61.375 62.100 -0.213 0.000 0.978 617 T CB 0.729 69.484 68.868 -0.189 0.000 0.930 617 T HN 0.450 nan 8.240 nan 0.000 0.447 618 L N 2.031 123.127 121.223 -0.211 0.000 2.327 618 L HA 0.927 5.277 4.340 0.017 0.000 0.258 618 L C -0.814 175.964 176.870 -0.153 0.000 1.024 618 L CA -1.283 53.464 54.840 -0.156 0.000 0.825 618 L CB 1.415 43.402 42.059 -0.121 0.000 1.386 618 L HN 0.700 nan 8.230 nan 0.000 0.417 619 I N -0.878 119.635 120.570 -0.096 0.000 2.865 619 I HA 0.891 5.071 4.170 0.017 0.000 0.302 619 I C -1.501 174.692 176.117 0.126 0.000 1.140 619 I CA -0.730 60.498 61.300 -0.120 0.000 1.021 619 I CB 2.430 40.287 38.000 -0.239 0.000 1.233 619 I HN 0.790 nan 8.210 nan 0.000 0.427 620 F N 1.248 121.302 119.950 0.174 0.000 2.591 620 F HA 0.812 5.348 4.527 0.015 0.000 0.309 620 F C -3.054 172.901 175.800 0.258 0.000 1.098 620 F CA -2.942 55.190 58.000 0.220 0.000 0.937 620 F CB 0.873 39.937 39.000 0.106 0.000 1.250 620 F HN 0.156 nan 8.300 nan 0.000 0.447 621 P HA -0.069 nan 4.420 nan 0.000 0.264 621 P C -1.093 176.335 177.300 0.214 0.000 1.183 621 P CA 0.478 63.566 63.100 -0.021 0.000 0.763 621 P CB 0.126 31.817 31.700 -0.015 0.000 0.807 622 Y N 4.759 125.048 120.300 -0.017 0.000 2.377 622 Y HA 0.253 4.812 4.550 0.016 0.000 0.330 622 Y C -0.103 175.921 175.900 0.206 0.000 1.108 622 Y CA 0.036 58.238 58.100 0.170 0.000 1.308 622 Y CB 0.281 38.781 38.460 0.066 0.000 1.216 622 Y HN 0.193 nan 8.280 nan 0.000 0.518 623 I N 8.977 129.445 120.570 -0.171 0.000 2.355 623 I HA 0.283 4.463 4.170 0.017 0.000 0.288 623 I C -2.384 173.486 176.117 -0.411 0.000 0.999 623 I CA -2.685 58.496 61.300 -0.198 0.000 1.163 623 I CB 1.179 39.066 38.000 -0.189 0.000 1.316 623 I HN 0.546 nan 8.210 nan 0.000 0.454 624 P HA 0.117 nan 4.420 nan 0.000 0.265 624 P C -0.039 177.208 177.300 -0.088 0.000 1.193 624 P CA 0.447 63.533 63.100 -0.023 0.000 0.765 624 P CB 0.422 32.173 31.700 0.085 0.000 0.823 625 D N -1.091 119.277 120.400 -0.054 0.000 2.978 625 D HA -0.195 4.455 4.640 0.017 0.000 0.205 625 D C 0.189 176.416 176.300 -0.123 0.000 1.093 625 D CA 1.219 55.183 54.000 -0.060 0.000 1.006 625 D CB -1.101 39.676 40.800 -0.038 0.000 1.116 625 D HN 0.473 nan 8.370 nan 0.000 0.419 626 K N 0.623 120.895 120.400 -0.214 0.000 2.284 626 K HA 0.495 4.826 4.320 0.017 0.000 0.287 626 K C 1.109 177.559 176.600 -0.250 0.000 1.081 626 K CA 0.371 56.476 56.287 -0.304 0.000 0.910 626 K CB 0.868 33.039 32.500 -0.550 0.000 1.088 626 K HN 0.024 nan 8.250 nan 0.000 0.478 627 A N 4.413 127.124 122.820 -0.181 0.000 1.935 627 A HA 0.086 4.416 4.320 0.017 0.000 0.214 627 A C 0.253 177.779 177.584 -0.096 0.000 1.178 627 A CA 0.570 52.527 52.037 -0.133 0.000 0.640 627 A CB 0.406 19.341 19.000 -0.107 0.000 0.825 627 A HN 0.432 nan 8.150 nan 0.000 0.447 628 V N 0.469 120.316 119.914 -0.111 0.000 2.378 628 V HA 0.324 4.454 4.120 0.017 0.000 0.288 628 V C -1.391 174.673 176.094 -0.048 0.000 1.016 628 V CA -0.576 61.713 62.300 -0.020 0.000 0.840 628 V CB 0.559 32.375 31.823 -0.012 0.000 0.994 628 V HN 0.391 nan 8.190 nan 0.000 0.431 629 Y N 3.112 123.436 120.300 0.041 0.000 2.367 629 Y HA 0.377 4.938 4.550 0.018 0.000 0.342 629 Y C 0.814 176.719 175.900 0.009 0.000 0.979 629 Y CA -0.374 57.744 58.100 0.031 0.000 1.161 629 Y CB 0.852 39.343 38.460 0.051 0.000 1.155 629 Y HN 0.613 nan 8.280 nan 0.000 0.503 630 N N 2.121 120.891 118.700 0.116 0.000 2.530 630 N HA 0.621 5.371 4.740 0.017 0.000 0.273 630 N C -0.822 174.719 175.510 0.052 0.000 1.173 630 N CA -0.166 52.941 53.050 0.094 0.000 0.967 630 N CB 0.842 39.378 38.487 0.082 0.000 1.109 630 N HN 0.705 nan 8.380 nan 0.000 0.453 631 A N 1.593 124.435 122.820 0.036 0.000 2.587 631 A HA 0.715 5.045 4.320 0.017 0.000 0.293 631 A C -1.326 176.217 177.584 -0.068 0.000 1.087 631 A CA -0.561 51.463 52.037 -0.022 0.000 0.692 631 A CB 1.136 20.126 19.000 -0.017 0.000 1.291 631 A HN 0.580 nan 8.150 nan 0.000 0.407 632 I N 0.892 121.404 120.570 -0.096 0.000 2.466 632 I HA 0.518 4.698 4.170 0.017 0.000 0.289 632 I C -0.916 175.179 176.117 -0.038 0.000 1.026 632 I CA -0.941 60.272 61.300 -0.146 0.000 1.078 632 I CB 1.936 39.788 38.000 -0.246 0.000 1.249 632 I HN 0.419 nan 8.210 nan 0.000 0.429 633 V N 7.206 127.121 119.914 0.003 0.000 2.555 633 V HA 0.520 4.650 4.120 0.017 0.000 0.302 633 V C -0.767 175.319 176.094 -0.012 0.000 1.038 633 V CA -0.440 61.875 62.300 0.025 0.000 0.887 633 V CB 2.120 33.944 31.823 0.003 0.000 0.991 633 V HN 0.649 nan 8.190 nan 0.000 0.434 634 K N 5.347 125.728 120.400 -0.033 0.000 2.376 634 K HA 0.733 5.063 4.320 0.017 0.000 0.257 634 K C -1.246 175.305 176.600 -0.082 0.000 0.939 634 K CA -0.633 55.601 56.287 -0.088 0.000 0.809 634 K CB 2.223 34.678 32.500 -0.074 0.000 1.121 634 K HN 0.616 nan 8.250 nan 0.000 0.425 635 V N -0.768 119.061 119.914 -0.141 0.000 2.789 635 V HA 0.723 4.853 4.120 0.017 0.000 0.311 635 V C -0.754 175.229 176.094 -0.185 0.000 1.073 635 V CA -0.850 61.369 62.300 -0.135 0.000 0.921 635 V CB 1.956 33.689 31.823 -0.150 0.000 1.009 635 V HN 0.415 nan 8.190 nan 0.000 0.426 636 V N 3.803 123.659 119.914 -0.097 0.000 2.623 636 V HA 0.548 4.678 4.120 0.017 0.000 0.304 636 V C -0.554 175.502 176.094 -0.064 0.000 1.054 636 V CA -0.422 61.808 62.300 -0.117 0.000 0.882 636 V CB 2.144 33.928 31.823 -0.065 0.000 1.002 636 V HN 0.823 nan 8.190 nan 0.000 0.424 637 V N 4.289 124.159 119.914 -0.074 0.000 2.289 637 V HA 0.398 4.528 4.120 0.017 0.000 0.272 637 V C 1.018 177.095 176.094 -0.028 0.000 1.026 637 V CA 0.351 62.575 62.300 -0.127 0.000 0.807 637 V CB 0.961 32.568 31.823 -0.359 0.000 1.044 637 V HN 0.998 nan 8.190 nan 0.000 0.443 638 A N 4.109 126.928 122.820 -0.001 0.000 1.930 638 A HA -0.130 4.200 4.320 0.017 0.000 0.217 638 A C 2.073 179.667 177.584 0.016 0.000 1.175 638 A CA 1.772 53.812 52.037 0.006 0.000 0.627 638 A CB -0.348 18.659 19.000 0.012 0.000 0.815 638 A HN 0.834 nan 8.150 nan 0.000 0.443 639 N N 1.294 120.009 118.700 0.026 0.000 2.364 639 N HA -0.137 4.613 4.740 0.017 0.000 0.183 639 N C 1.247 176.771 175.510 0.025 0.000 1.022 639 N CA 1.708 54.777 53.050 0.030 0.000 0.883 639 N CB -0.525 37.990 38.487 0.046 0.000 0.965 639 N HN 0.743 nan 8.380 nan 0.000 0.438 640 I N -5.472 115.110 120.570 0.020 0.000 3.976 640 I HA 0.496 4.676 4.170 0.017 0.000 0.337 640 I C 0.948 177.092 176.117 0.046 0.000 1.359 640 I CA -0.024 61.291 61.300 0.024 0.000 1.098 640 I CB 0.127 38.130 38.000 0.004 0.000 1.027 640 I HN 0.017 nan 8.210 nan 0.000 0.394 641 G N 1.816 110.641 108.800 0.041 0.000 2.160 641 G HA2 -0.358 3.612 3.960 0.017 0.000 0.251 641 G HA3 -0.358 3.612 3.960 0.017 0.000 0.251 641 G C -0.149 174.789 174.900 0.063 0.000 1.008 641 G CA 0.534 45.656 45.100 0.037 0.000 0.724 641 G HN 0.681 nan 8.290 nan 0.000 0.514 642 Y N 1.464 121.725 120.300 -0.065 0.000 2.342 642 Y HA 0.607 5.166 4.550 0.015 0.000 0.334 642 Y C 0.068 175.920 175.900 -0.081 0.000 1.067 642 Y CA -0.720 57.338 58.100 -0.070 0.000 1.128 642 Y CB 1.161 39.566 38.460 -0.092 0.000 1.200 642 Y HN 0.542 nan 8.280 nan 0.000 0.464 643 E N 3.709 123.408 120.200 -0.837 0.000 2.392 643 E HA 0.777 5.137 4.350 0.017 0.000 0.279 643 E C -1.506 174.577 176.600 -0.862 0.000 0.964 643 E CA -1.352 54.567 56.400 -0.801 0.000 0.777 643 E CB 1.999 31.473 29.700 -0.377 0.000 1.249 643 E HN 0.914 nan 8.360 nan 0.000 0.449 644 G N 0.741 109.119 108.800 -0.703 0.000 2.720 644 G HA2 0.437 4.407 3.960 0.017 0.000 0.295 644 G HA3 0.437 4.407 3.960 0.017 0.000 0.295 644 G C -1.900 172.528 174.900 -0.787 0.000 1.437 644 G CA -0.697 43.948 45.100 -0.759 0.000 0.886 644 G HN 0.472 nan 8.290 nan 0.000 0.509 645 Q N 0.519 119.735 119.800 -0.974 0.000 2.292 645 Q HA 0.659 5.009 4.340 0.017 0.000 0.270 645 Q C -1.881 173.733 176.000 -0.644 0.000 1.024 645 Q CA -0.774 54.669 55.803 -0.600 0.000 0.768 645 Q CB 1.809 30.360 28.738 -0.312 0.000 1.250 645 Q HN 0.589 nan 8.270 nan 0.000 0.447 646 Y N 0.707 120.994 120.300 -0.021 0.000 2.524 646 Y HA 0.362 4.921 4.550 0.015 0.000 0.347 646 Y C -0.721 175.201 175.900 0.036 0.000 1.005 646 Y CA -1.081 57.047 58.100 0.046 0.000 1.025 646 Y CB 1.590 40.071 38.460 0.035 0.000 1.275 646 Y HN 0.656 nan 8.280 nan 0.000 0.460 647 H N 1.050 120.225 119.070 0.176 0.000 2.683 647 H HA 0.533 5.100 4.556 0.017 0.000 0.339 647 H C -0.203 175.205 175.328 0.134 0.000 1.081 647 H CA -0.493 55.628 56.048 0.122 0.000 1.432 647 H CB 0.868 30.683 29.762 0.088 0.000 1.462 647 H HN 0.512 nan 8.280 nan 0.000 0.557 648 V N 0.971 120.998 119.914 0.189 0.000 3.102 648 V HA 0.667 4.797 4.120 0.017 0.000 0.312 648 V C -0.325 175.876 176.094 0.178 0.000 1.135 648 V CA -1.334 61.073 62.300 0.178 0.000 1.022 648 V CB 2.471 34.390 31.823 0.159 0.000 1.056 648 V HN 0.680 nan 8.190 nan 0.000 0.436 649 R N 1.726 122.347 120.500 0.202 0.000 2.409 649 R HA 0.657 5.007 4.340 0.017 0.000 0.313 649 R C -1.096 175.321 176.300 0.195 0.000 0.953 649 R CA -0.531 55.682 56.100 0.189 0.000 0.849 649 R CB 1.875 32.289 30.300 0.189 0.000 1.171 649 R HN 0.741 nan 8.270 nan 0.000 0.458 650 I N 4.987 125.684 120.570 0.211 0.000 2.301 650 I HA 0.201 4.381 4.170 0.017 0.000 0.292 650 I C -0.044 176.222 176.117 0.248 0.000 1.046 650 I CA -0.446 61.008 61.300 0.257 0.000 1.282 650 I CB 0.717 38.896 38.000 0.299 0.000 1.409 650 I HN 0.331 nan 8.210 nan 0.000 0.484 651 I N 5.902 126.487 120.570 0.024 0.000 2.336 651 I HA 0.150 4.330 4.170 0.017 0.000 0.292 651 I C 0.349 176.173 176.117 -0.488 0.000 0.991 651 I CA -0.408 60.779 61.300 -0.187 0.000 1.227 651 I CB 1.058 38.783 38.000 -0.458 0.000 1.366 651 I HN 0.604 nan 8.210 nan 0.000 0.466 652 N N 5.628 123.966 118.700 -0.602 0.000 2.439 652 N HA 0.096 4.847 4.740 0.017 0.000 0.243 652 N C 0.826 176.011 175.510 -0.541 0.000 1.088 652 N CA -0.281 52.106 53.050 -1.104 0.000 0.940 652 N CB 0.653 38.751 38.487 -0.648 0.000 1.180 652 N HN 0.494 nan 8.380 nan 0.000 0.505 653 Q N 1.383 120.894 119.800 -0.480 0.000 2.364 653 Q HA -0.121 4.229 4.340 0.017 0.000 0.209 653 Q C 0.180 176.098 176.000 -0.138 0.000 0.977 653 Q CA 0.871 56.527 55.803 -0.244 0.000 0.885 653 Q CB 0.259 28.898 28.738 -0.165 0.000 0.941 653 Q HN 0.678 nan 8.270 nan 0.000 0.464 654 D N 0.042 120.370 120.400 -0.119 0.000 2.349 654 D HA 0.086 4.736 4.640 0.017 0.000 0.224 654 D C 0.660 176.950 176.300 -0.017 0.000 1.029 654 D CA 0.453 54.447 54.000 -0.009 0.000 0.879 654 D CB 0.355 41.193 40.800 0.062 0.000 0.906 654 D HN 0.227 nan 8.370 nan 0.000 0.528 655 I N 0.000 120.531 120.570 -0.065 0.000 2.984 655 I HA 0.000 4.180 4.170 0.017 0.000 0.288 655 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 655 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 655 I HN 0.000 nan 8.210 nan 0.000 0.494