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 1s7m_1_E DATA FIRST_RESID 549 DATA SEQUENCE AKTEINKDGL TITPANGAGA NNANTISVTK DGISAGGQSV KNVVSGLKKF DATA SEQUENCE GDANFDPLTS SADNLTKQND DAYKGLTNLD EKGTDKQTPV VADNTAATVG DATA SEQUENCE DLRGLGWVIS ADKTTGGSTE YHDQVRNANE VKFKSGNGIN VSGKTVNGRR DATA SEQUENCE EITFELA 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 549 A HA 0.000 nan 4.320 nan 0.000 0.244 549 A C 0.000 177.585 177.584 0.001 0.000 1.274 549 A CA 0.000 52.038 52.037 0.001 0.000 0.836 549 A CB 0.000 19.001 19.000 0.001 0.000 0.831 550 K N 0.176 120.576 120.400 0.001 0.000 2.443 550 K HA 0.906 5.226 4.320 -0.001 0.000 0.251 550 K C -0.943 175.658 176.600 0.001 0.000 0.972 550 K CA -0.763 55.525 56.287 0.001 0.000 0.833 550 K CB 2.273 34.774 32.500 0.001 0.000 1.317 550 K HN 0.238 nan 8.250 nan 0.000 0.441 551 T N 1.519 116.074 114.554 0.001 0.000 2.809 551 T HA 0.274 4.624 4.350 -0.001 0.000 0.284 551 T C -1.161 173.539 174.700 0.001 0.000 0.992 551 T CA -0.643 61.457 62.100 0.001 0.000 0.957 551 T CB 1.098 69.967 68.868 0.001 0.000 0.942 551 T HN 0.533 nan 8.240 nan 0.000 0.439 552 E N 2.477 122.677 120.200 0.001 0.000 2.207 552 E HA 0.628 4.978 4.350 -0.001 0.000 0.270 552 E C -0.743 175.857 176.600 0.001 0.000 0.927 552 E CA -0.810 55.590 56.400 0.001 0.000 0.799 552 E CB 2.205 31.906 29.700 0.001 0.000 1.172 552 E HN 0.478 nan 8.360 nan 0.000 0.404 553 I N 3.082 123.653 120.570 0.001 0.000 2.499 553 I HA 0.313 4.482 4.170 -0.001 0.000 0.288 553 I C -0.296 175.821 176.117 0.000 0.000 1.048 553 I CA -0.647 60.653 61.300 0.000 0.000 1.062 553 I CB 1.300 39.301 38.000 0.000 0.000 1.238 553 I HN 0.542 nan 8.210 nan 0.000 0.426 554 N N 5.721 124.422 118.700 0.000 0.000 3.550 554 N HA 0.313 5.052 4.740 -0.001 0.000 0.345 554 N C 0.344 175.854 175.510 0.000 0.000 1.647 554 N CA -0.848 52.203 53.050 0.000 0.000 0.737 554 N CB 0.484 38.972 38.487 0.001 0.000 2.178 554 N HN 0.453 nan 8.380 nan 0.000 0.638 555 K N -0.553 119.847 120.400 0.000 0.000 2.032 555 K HA -0.106 4.214 4.320 -0.001 0.000 0.209 555 K C 0.361 176.961 176.600 0.000 0.000 1.048 555 K CA 1.852 58.140 56.287 0.000 0.000 0.927 555 K CB -0.382 32.118 32.500 0.000 0.000 0.712 555 K HN 0.342 nan 8.250 nan 0.000 0.441 556 D N 0.868 121.268 120.400 0.001 0.000 2.183 556 D HA 0.053 4.693 4.640 -0.001 0.000 0.203 556 D C 1.226 177.526 176.300 0.001 0.000 0.969 556 D CA 1.444 55.444 54.000 0.001 0.000 0.842 556 D CB 0.330 41.130 40.800 0.001 0.000 0.957 556 D HN 0.561 nan 8.370 nan 0.000 0.484 557 G N -0.567 108.234 108.800 0.001 0.000 2.332 557 G HA2 0.090 4.049 3.960 -0.001 0.000 0.265 557 G HA3 0.090 4.049 3.960 -0.001 0.000 0.265 557 G C -1.883 173.017 174.900 0.001 0.000 1.329 557 G CA -0.679 44.421 45.100 0.001 0.000 0.949 557 G HN 0.171 nan 8.290 nan 0.000 0.476 558 L N 0.955 122.179 121.223 0.001 0.000 2.282 558 L HA 0.773 5.113 4.340 -0.001 0.000 0.288 558 L C -0.442 176.429 176.870 0.001 0.000 1.033 558 L CA -0.383 54.457 54.840 0.001 0.000 0.807 558 L CB 1.724 43.783 42.059 0.001 0.000 1.209 558 L HN 0.642 nan 8.230 nan 0.000 0.423 559 T N 5.993 120.547 114.554 0.001 0.000 2.841 559 T HA 0.537 4.887 4.350 -0.001 0.000 0.285 559 T C -0.413 174.287 174.700 0.001 0.000 0.991 559 T CA -0.264 61.837 62.100 0.001 0.000 0.966 559 T CB 1.292 70.161 68.868 0.001 0.000 0.962 559 T HN 0.354 nan 8.240 nan 0.000 0.438 560 I N 2.728 123.298 120.570 0.001 0.000 2.377 560 I HA 0.385 4.554 4.170 -0.001 0.000 0.293 560 I C 0.077 176.194 176.117 0.001 0.000 0.987 560 I CA -0.586 60.715 61.300 0.001 0.000 1.185 560 I CB 1.788 39.788 38.000 0.001 0.000 1.341 560 I HN 0.507 nan 8.210 nan 0.000 0.455 561 T N 6.866 121.421 114.554 0.001 0.000 2.791 561 T HA 0.368 4.718 4.350 -0.001 0.000 0.288 561 T C -2.437 172.264 174.700 0.001 0.000 0.999 561 T CA -1.384 60.717 62.100 0.001 0.000 0.952 561 T CB 1.464 70.332 68.868 0.001 0.000 0.938 561 T HN 0.237 nan 8.240 nan 0.000 0.444 562 P HA 0.158 nan 4.420 nan 0.000 0.269 562 P C 0.683 177.984 177.300 0.001 0.000 1.217 562 P CA -0.251 62.850 63.100 0.001 0.000 0.783 562 P CB 0.451 32.151 31.700 0.002 0.000 0.898 563 A N 2.193 125.014 122.820 0.001 0.000 2.032 563 A HA -0.216 4.104 4.320 -0.001 0.000 0.221 563 A C 1.621 179.206 177.584 0.001 0.000 1.165 563 A CA 1.602 53.640 52.037 0.001 0.000 0.645 563 A CB -1.106 17.894 19.000 0.001 0.000 0.807 563 A HN 0.545 nan 8.150 nan 0.000 0.453 564 N N 0.104 118.804 118.700 0.001 0.000 2.501 564 N HA 0.226 4.966 4.740 -0.001 0.000 0.195 564 N C 0.767 176.277 175.510 0.001 0.000 1.213 564 N CA 1.059 54.110 53.050 0.001 0.000 0.864 564 N CB -0.017 38.471 38.487 0.002 0.000 0.999 564 N HN 0.692 nan 8.380 nan 0.000 0.454 565 G N -0.372 108.429 108.800 0.001 0.000 2.661 565 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.685 565 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.685 565 G C 0.579 175.480 174.900 0.001 0.000 1.298 565 G CA -0.304 44.797 45.100 0.001 0.000 0.855 565 G HN 0.212 nan 8.290 nan 0.000 0.560 566 A N -0.282 122.539 122.820 0.001 0.000 2.014 566 A HA 0.596 4.916 4.320 -0.001 0.000 0.218 566 A C 2.430 180.015 177.584 0.002 0.000 1.163 566 A CA 2.338 54.376 52.037 0.002 0.000 0.652 566 A CB -0.848 18.153 19.000 0.001 0.000 0.808 566 A HN 3.012 nan 8.150 nan 0.000 0.449 567 G N -1.927 106.874 108.800 0.002 0.000 2.731 567 G HA2 0.321 4.281 3.960 -0.001 0.000 0.686 567 G HA3 0.321 4.281 3.960 -0.001 0.000 0.686 567 G C 0.108 175.009 174.900 0.002 0.000 1.395 567 G CA -0.382 44.719 45.100 0.002 0.000 0.870 567 G HN 1.755 nan 8.290 nan 0.000 0.591 568 A N 1.019 123.840 122.820 0.002 0.000 2.580 568 A HA 0.453 4.773 4.320 -0.001 0.000 0.244 568 A C 1.408 178.993 177.584 0.002 0.000 1.045 568 A CA 1.706 53.744 52.037 0.002 0.000 0.761 568 A CB -0.279 18.722 19.000 0.002 0.000 0.962 568 A HN 2.631 nan 8.150 nan 0.000 0.512 569 N N 1.497 120.198 118.700 0.002 0.000 2.708 569 N HA -0.221 4.519 4.740 -0.001 0.000 0.249 569 N C -0.009 175.503 175.510 0.002 0.000 1.097 569 N CA 1.295 54.346 53.050 0.002 0.000 0.710 569 N CB -1.422 37.066 38.487 0.002 0.000 1.032 569 N HN 0.830 nan 8.380 nan 0.000 0.551 570 N N -2.923 115.778 118.700 0.002 0.000 2.727 570 N HA -0.243 4.496 4.740 -0.001 0.000 0.249 570 N C 0.799 176.310 175.510 0.002 0.000 1.048 570 N CA 1.024 54.075 53.050 0.002 0.000 0.714 570 N CB -1.376 37.112 38.487 0.002 0.000 0.959 570 N HN 0.657 nan 8.380 nan 0.000 0.544 571 A N -0.215 122.606 122.820 0.002 0.000 2.067 571 A HA 0.009 4.328 4.320 -0.001 0.000 0.217 571 A C 1.890 179.476 177.584 0.002 0.000 1.156 571 A CA 0.818 52.857 52.037 0.002 0.000 0.683 571 A CB 0.087 19.088 19.000 0.003 0.000 0.808 571 A HN 0.313 nan 8.150 nan 0.000 0.455 572 N N 0.273 118.975 118.700 0.002 0.000 2.422 572 N HA -0.018 4.722 4.740 -0.001 0.000 0.181 572 N C 0.737 176.248 175.510 0.002 0.000 1.080 572 N CA 1.026 54.078 53.050 0.002 0.000 0.893 572 N CB -0.148 38.340 38.487 0.002 0.000 0.973 572 N HN 0.615 nan 8.380 nan 0.000 0.456 573 T N -0.545 114.010 114.554 0.002 0.000 2.913 573 T HA 0.481 4.831 4.350 -0.001 0.000 0.297 573 T C 0.185 174.886 174.700 0.002 0.000 1.029 573 T CA -0.492 61.609 62.100 0.002 0.000 1.104 573 T CB 0.940 69.809 68.868 0.002 0.000 0.964 573 T HN -0.149 nan 8.240 nan 0.000 0.532 574 I N 3.286 123.857 120.570 0.002 0.000 2.354 574 I HA 0.581 4.751 4.170 -0.001 0.000 0.292 574 I C 0.413 176.531 176.117 0.002 0.000 0.989 574 I CA 0.009 61.310 61.300 0.002 0.000 1.188 574 I CB 1.713 39.714 38.000 0.002 0.000 1.342 574 I HN 1.052 nan 8.210 nan 0.000 0.457 575 S N 4.258 119.959 115.700 0.002 0.000 2.588 575 S HA 0.838 5.308 4.470 -0.001 0.000 0.269 575 S C -1.402 173.199 174.600 0.001 0.000 1.157 575 S CA -0.808 57.393 58.200 0.001 0.000 0.824 575 S CB 1.861 65.061 63.200 0.001 0.000 1.126 575 S HN 0.223 nan 8.310 nan 0.000 0.464 576 V N 2.083 121.998 119.914 0.001 0.000 2.462 576 V HA 0.739 4.859 4.120 -0.001 0.000 0.288 576 V C 0.097 176.192 176.094 0.001 0.000 1.020 576 V CA 0.253 62.553 62.300 0.001 0.000 0.857 576 V CB 0.778 32.602 31.823 0.001 0.000 1.013 576 V HN 1.308 nan 8.190 nan 0.000 0.431 577 T N 0.793 115.348 114.554 0.001 0.000 2.742 577 T HA 0.444 4.794 4.350 -0.001 0.000 0.282 577 T C 0.967 175.668 174.700 0.001 0.000 1.025 577 T CA -0.259 61.841 62.100 0.001 0.000 1.020 577 T CB 1.977 70.845 68.868 0.001 0.000 1.317 577 T HN 0.572 nan 8.240 nan 0.000 0.538 578 K N -0.034 120.366 120.400 0.001 0.000 2.209 578 K HA -0.074 4.246 4.320 -0.001 0.000 0.204 578 K C 0.661 177.261 176.600 0.001 0.000 1.048 578 K CA 1.520 57.808 56.287 0.001 0.000 0.940 578 K CB -0.305 32.195 32.500 0.001 0.000 0.729 578 K HN 0.473 nan 8.250 nan 0.000 0.451 579 D N 1.033 121.434 120.400 0.001 0.000 2.340 579 D HA 0.127 4.767 4.640 -0.001 0.000 0.220 579 D C 0.831 177.132 176.300 0.002 0.000 1.039 579 D CA 0.958 54.959 54.000 0.001 0.000 0.866 579 D CB 0.854 41.655 40.800 0.001 0.000 0.913 579 D HN 0.512 nan 8.370 nan 0.000 0.523 580 G N 0.222 109.023 108.800 0.001 0.000 2.334 580 G HA2 0.022 3.982 3.960 -0.001 0.000 0.315 580 G HA3 0.022 3.982 3.960 -0.001 0.000 0.315 580 G C -1.442 173.459 174.900 0.002 0.000 1.284 580 G CA -0.994 44.107 45.100 0.002 0.000 0.985 580 G HN 0.066 nan 8.290 nan 0.000 0.504 581 I N 0.681 121.252 120.570 0.002 0.000 2.441 581 I HA 0.608 4.777 4.170 -0.001 0.000 0.295 581 I C 0.215 176.334 176.117 0.002 0.000 0.994 581 I CA -0.813 60.488 61.300 0.002 0.000 1.144 581 I CB 2.041 40.042 38.000 0.002 0.000 1.314 581 I HN 0.510 nan 8.210 nan 0.000 0.445 582 S N 3.811 119.512 115.700 0.002 0.000 2.478 582 S HA 0.630 5.100 4.470 -0.001 0.000 0.312 582 S C 0.377 174.979 174.600 0.002 0.000 1.094 582 S CA -0.420 57.781 58.200 0.002 0.000 1.081 582 S CB 1.611 64.812 63.200 0.002 0.000 1.007 582 S HN 0.718 nan 8.310 nan 0.000 0.475 583 A N 3.251 126.073 122.820 0.003 0.000 2.307 583 A HA 0.519 4.839 4.320 -0.001 0.000 0.218 583 A C 1.443 179.029 177.584 0.003 0.000 1.228 583 A CA 0.225 52.264 52.037 0.003 0.000 0.857 583 A CB -1.023 17.979 19.000 0.003 0.000 0.897 583 A HN 1.929 nan 8.150 nan 0.000 0.495 584 G N -0.933 107.869 108.800 0.003 0.000 2.390 584 G HA2 0.088 4.048 3.960 -0.001 0.000 0.299 584 G HA3 0.088 4.048 3.960 -0.001 0.000 0.299 584 G C 1.459 176.361 174.900 0.003 0.000 1.002 584 G CA 0.948 46.049 45.100 0.003 0.000 0.979 584 G HN 2.062 nan 8.290 nan 0.000 0.513 585 G N -2.321 106.481 108.800 0.003 0.000 2.179 585 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.260 585 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.260 585 G C 0.674 175.576 174.900 0.004 0.000 0.977 585 G CA 1.374 46.477 45.100 0.003 0.000 0.641 585 G HN 1.044 nan 8.290 nan 0.000 0.533 586 Q N 0.317 120.119 119.800 0.003 0.000 2.270 586 Q HA 0.715 5.054 4.340 -0.001 0.000 0.167 586 Q C 0.825 176.827 176.000 0.004 0.000 1.023 586 Q CA 0.286 56.091 55.803 0.003 0.000 1.070 586 Q CB 0.669 29.409 28.738 0.003 0.000 1.504 586 Q HN 0.882 nan 8.270 nan 0.000 0.536 587 S N -1.358 114.344 115.700 0.004 0.000 2.715 587 S HA 0.656 5.126 4.470 -0.001 0.000 0.307 587 S C -0.499 174.103 174.600 0.003 0.000 1.119 587 S CA -0.842 57.361 58.200 0.004 0.000 0.937 587 S CB 1.242 64.444 63.200 0.004 0.000 1.150 587 S HN 0.240 nan 8.310 nan 0.000 0.521 588 V N 2.034 121.950 119.914 0.004 0.000 2.350 588 V HA 0.443 4.562 4.120 -0.001 0.000 0.276 588 V C 0.026 176.122 176.094 0.003 0.000 1.028 588 V CA -0.464 61.838 62.300 0.003 0.000 0.860 588 V CB 0.632 32.457 31.823 0.003 0.000 0.990 588 V HN 0.826 nan 8.190 nan 0.000 0.453 589 K N 3.002 123.403 120.400 0.002 0.000 2.245 589 K HA 0.498 4.818 4.320 -0.001 0.000 0.234 589 K C 0.153 176.754 176.600 0.002 0.000 1.021 589 K CA -0.970 55.318 56.287 0.002 0.000 0.898 589 K CB 0.678 33.179 32.500 0.002 0.000 1.163 589 K HN 0.624 nan 8.250 nan 0.000 0.459 590 N N -0.181 118.520 118.700 0.002 0.000 2.699 590 N HA -0.156 4.584 4.740 -0.001 0.000 0.256 590 N C -1.102 174.409 175.510 0.001 0.000 0.993 590 N CA 0.648 53.698 53.050 0.001 0.000 0.759 590 N CB -1.561 36.926 38.487 0.001 0.000 0.906 590 N HN 0.242 nan 8.380 nan 0.000 0.541 591 V N -1.348 118.567 119.914 0.001 0.000 2.680 591 V HA 0.728 4.848 4.120 -0.001 0.000 0.309 591 V C 0.570 176.664 176.094 0.000 0.000 1.052 591 V CA -0.958 61.342 62.300 0.001 0.000 0.908 591 V CB 2.643 34.467 31.823 0.001 0.000 1.001 591 V HN -0.025 nan 8.190 nan 0.000 0.431 592 V N 2.509 122.423 119.914 -0.001 0.000 2.876 592 V HA 0.495 4.615 4.120 -0.001 0.000 0.312 592 V C 0.879 176.971 176.094 -0.003 0.000 1.085 592 V CA 0.517 62.816 62.300 -0.002 0.000 0.945 592 V CB 2.769 34.591 31.823 -0.002 0.000 1.017 592 V HN 1.105 nan 8.190 nan 0.000 0.428 593 S N 1.730 117.427 115.700 -0.004 0.000 2.497 593 S HA 0.312 4.782 4.470 -0.001 0.000 0.221 593 S C 1.298 175.893 174.600 -0.008 0.000 1.037 593 S CA 0.920 59.117 58.200 -0.005 0.000 0.920 593 S CB 0.871 64.069 63.200 -0.004 0.000 0.800 593 S HN 2.223 nan 8.310 nan 0.000 0.505 594 G N 1.004 109.798 108.800 -0.010 0.000 2.195 594 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.224 594 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.224 594 G C -0.089 174.800 174.900 -0.018 0.000 0.990 594 G CA -0.016 45.076 45.100 -0.012 0.000 0.639 594 G HN 0.506 nan 8.290 nan 0.000 0.514 595 L N 1.510 122.720 121.223 -0.022 0.000 2.418 595 L HA 0.358 4.698 4.340 -0.001 0.000 0.274 595 L C 1.040 177.883 176.870 -0.045 0.000 1.135 595 L CA 0.007 54.825 54.840 -0.037 0.000 0.870 595 L CB 0.630 42.668 42.059 -0.035 0.000 1.154 595 L HN 0.141 nan 8.230 nan 0.000 0.462 596 K N 3.213 123.576 120.400 -0.062 0.000 2.209 596 K HA 0.486 4.806 4.320 -0.001 0.000 0.238 596 K C -0.504 176.022 176.600 -0.125 0.000 1.028 596 K CA -1.007 55.243 56.287 -0.061 0.000 0.935 596 K CB 0.840 33.325 32.500 -0.025 0.000 1.162 596 K HN 0.281 nan 8.250 nan 0.000 0.485 597 K N 0.778 121.117 120.400 -0.101 0.000 2.221 597 K HA 0.335 4.654 4.320 -0.001 0.000 0.243 597 K C -0.348 176.169 176.600 -0.137 0.000 0.968 597 K CA -0.642 55.575 56.287 -0.116 0.000 0.846 597 K CB 0.708 33.199 32.500 -0.016 0.000 1.141 597 K HN 0.377 nan 8.250 nan 0.000 0.434 598 F N 0.365 120.309 119.950 -0.010 0.000 2.572 598 F HA 0.148 4.675 4.527 -0.000 0.000 0.370 598 F C 1.703 177.458 175.800 -0.075 0.000 1.103 598 F CA 1.794 59.749 58.000 -0.074 0.000 1.286 598 F CB 0.400 39.380 39.000 -0.035 0.000 1.105 598 F HN 0.877 nan 8.300 nan 0.000 0.583 599 G N 1.737 110.567 108.800 0.050 0.000 2.213 599 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.226 599 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.226 599 G C -0.191 174.715 174.900 0.010 0.000 0.992 599 G CA -0.370 44.738 45.100 0.012 0.000 0.632 599 G HN 0.565 nan 8.290 nan 0.000 0.511 600 D N 0.610 121.019 120.400 0.015 0.000 2.455 600 D HA 0.524 5.164 4.640 -0.001 0.000 0.241 600 D C 1.591 177.933 176.300 0.070 0.000 1.138 600 D CA 0.781 54.803 54.000 0.037 0.000 0.877 600 D CB 1.079 41.898 40.800 0.033 0.000 1.187 600 D HN 0.483 nan 8.370 nan 0.000 0.451 601 A N 3.417 126.273 122.820 0.060 0.000 2.024 601 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 601 A C 1.194 178.832 177.584 0.091 0.000 1.164 601 A CA 1.260 53.338 52.037 0.068 0.000 0.643 601 A CB -0.437 18.589 19.000 0.044 0.000 0.806 601 A HN 0.662 nan 8.150 nan 0.000 0.451 602 N N -1.211 117.543 118.700 0.090 0.000 2.466 602 N HA 0.278 5.018 4.740 -0.001 0.000 0.251 602 N C -0.497 175.077 175.510 0.106 0.000 1.164 602 N CA -0.365 52.730 53.050 0.076 0.000 0.888 602 N CB 0.003 38.513 38.487 0.039 0.000 1.177 602 N HN 0.462 nan 8.380 nan 0.000 0.498 603 F N 1.234 121.183 119.950 -0.001 0.000 2.399 603 F HA 0.175 4.702 4.527 -0.000 0.000 0.342 603 F C 0.243 176.045 175.800 0.003 0.000 1.106 603 F CA -0.870 57.131 58.000 0.001 0.000 1.196 603 F CB 0.774 39.783 39.000 0.014 0.000 1.163 603 F HN -0.003 nan 8.300 nan 0.000 0.547 604 D N 7.737 127.793 120.400 -0.574 0.000 2.473 604 D HA 0.338 4.977 4.640 -0.001 0.000 0.226 604 D C -1.956 174.110 176.300 -0.391 0.000 1.089 604 D CA -2.518 51.274 54.000 -0.347 0.000 0.883 604 D CB 1.398 42.033 40.800 -0.275 0.000 1.029 604 D HN 0.189 nan 8.370 nan 0.000 0.517 605 P HA -0.163 nan 4.420 nan 0.000 0.217 605 P C 1.354 178.654 177.300 0.001 0.000 1.151 605 P CA 0.625 63.780 63.100 0.092 0.000 0.849 605 P CB 0.289 32.068 31.700 0.132 0.000 0.787 606 L N -1.102 120.098 121.223 -0.038 0.000 2.265 606 L HA -0.088 4.252 4.340 -0.001 0.000 0.215 606 L C 1.860 178.698 176.870 -0.054 0.000 1.117 606 L CA 2.091 56.910 54.840 -0.035 0.000 0.782 606 L CB -1.730 40.309 42.059 -0.032 0.000 0.914 606 L HN 0.134 nan 8.230 nan 0.000 0.441 607 T N -5.944 108.548 114.554 -0.104 0.000 3.129 607 T HA 0.199 4.549 4.350 -0.001 0.000 0.267 607 T C 0.744 175.389 174.700 -0.091 0.000 1.018 607 T CA -0.109 61.933 62.100 -0.097 0.000 0.903 607 T CB 0.087 68.882 68.868 -0.122 0.000 1.067 607 T HN 0.063 nan 8.240 nan 0.000 0.549 608 S N 2.063 117.722 115.700 -0.068 0.000 2.616 608 S HA 0.600 5.069 4.470 -0.001 0.000 0.277 608 S C 0.510 175.143 174.600 0.056 0.000 1.234 608 S CA -0.546 57.664 58.200 0.017 0.000 1.028 608 S CB 0.957 64.251 63.200 0.157 0.000 0.988 608 S HN 0.702 nan 8.310 nan 0.000 0.522 609 S N 2.851 118.598 115.700 0.078 0.000 2.632 609 S HA 0.581 5.051 4.470 -0.001 0.000 0.267 609 S C 1.403 176.040 174.600 0.062 0.000 1.276 609 S CA -0.267 57.967 58.200 0.056 0.000 0.998 609 S CB 0.874 64.106 63.200 0.053 0.000 0.953 609 S HN 1.015 nan 8.310 nan 0.000 0.547 610 A N 0.838 123.678 122.820 0.032 0.000 1.883 610 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 610 A C 1.801 179.382 177.584 -0.006 0.000 1.186 610 A CA 2.147 54.193 52.037 0.015 0.000 0.624 610 A CB -1.550 17.451 19.000 0.002 0.000 0.822 610 A HN 1.018 nan 8.150 nan 0.000 0.444 611 D N -0.726 119.668 120.400 -0.009 0.000 2.097 611 D HA -0.174 4.466 4.640 -0.001 0.000 0.195 611 D C 1.927 178.188 176.300 -0.065 0.000 0.989 611 D CA 1.562 55.532 54.000 -0.051 0.000 0.827 611 D CB -0.248 40.536 40.800 -0.026 0.000 0.966 611 D HN 0.541 nan 8.370 nan 0.000 0.456 612 N N -0.596 118.136 118.700 0.053 0.000 2.142 612 N HA -0.139 4.601 4.740 -0.001 0.000 0.186 612 N C 1.887 177.463 175.510 0.110 0.000 1.023 612 N CA 0.502 53.656 53.050 0.173 0.000 0.852 612 N CB -0.052 38.623 38.487 0.313 0.000 0.998 612 N HN 0.179 nan 8.380 nan 0.000 0.424 613 L N 1.316 122.612 121.223 0.122 0.000 2.093 613 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 613 L C 2.142 178.962 176.870 -0.085 0.000 1.085 613 L CA 1.609 56.499 54.840 0.084 0.000 0.755 613 L CB -0.946 41.193 42.059 0.133 0.000 0.904 613 L HN 0.047 nan 8.230 nan 0.000 0.435 614 T N -0.315 114.162 114.554 -0.129 0.000 2.674 614 T HA -0.185 4.164 4.350 -0.001 0.000 0.265 614 T C 1.851 176.332 174.700 -0.364 0.000 1.039 614 T CA 1.839 63.818 62.100 -0.202 0.000 1.150 614 T CB -0.114 68.637 68.868 -0.195 0.000 0.864 614 T HN 0.355 nan 8.240 nan 0.000 0.427 615 K N 0.699 120.742 120.400 -0.595 0.000 2.148 615 K HA -0.089 4.230 4.320 -0.001 0.000 0.204 615 K C 2.482 178.692 176.600 -0.650 0.000 1.050 615 K CA 0.932 56.580 56.287 -1.065 0.000 0.942 615 K CB -0.126 31.270 32.500 -1.839 0.000 0.724 615 K HN 0.169 nan 8.250 nan 0.000 0.446 616 Q N 1.530 121.107 119.800 -0.371 0.000 2.124 616 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 616 Q C 1.284 177.149 176.000 -0.224 0.000 0.977 616 Q CA 1.616 57.246 55.803 -0.288 0.000 0.850 616 Q CB -0.031 28.188 28.738 -0.864 0.000 0.901 616 Q HN 0.223 nan 8.270 nan 0.000 0.429 617 N N 0.452 119.029 118.700 -0.205 0.000 2.336 617 N HA -0.030 4.709 4.740 -0.001 0.000 0.189 617 N C -0.669 174.785 175.510 -0.095 0.000 1.113 617 N CA 0.260 53.238 53.050 -0.120 0.000 0.858 617 N CB 0.257 38.691 38.487 -0.088 0.000 0.970 617 N HN 0.262 nan 8.380 nan 0.000 0.471 618 D N 1.210 121.535 120.400 -0.124 0.000 2.274 618 D HA 0.070 4.709 4.640 -0.001 0.000 0.239 618 D C 0.490 176.782 176.300 -0.013 0.000 1.104 618 D CA -0.331 53.632 54.000 -0.062 0.000 0.840 618 D CB 1.133 41.903 40.800 -0.051 0.000 1.100 618 D HN -0.078 nan 8.370 nan 0.000 0.477 619 D N 3.185 123.570 120.400 -0.025 0.000 2.190 619 D HA -0.189 4.450 4.640 -0.001 0.000 0.200 619 D C 1.686 177.945 176.300 -0.068 0.000 0.992 619 D CA 1.114 55.105 54.000 -0.014 0.000 0.854 619 D CB 0.020 40.834 40.800 0.024 0.000 0.936 619 D HN 0.583 nan 8.370 nan 0.000 0.462 620 A N 0.037 122.712 122.820 -0.241 0.000 2.024 620 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 620 A C 1.524 178.854 177.584 -0.425 0.000 1.164 620 A CA 1.161 52.873 52.037 -0.541 0.000 0.643 620 A CB -0.714 17.734 19.000 -0.920 0.000 0.806 620 A HN 0.289 nan 8.150 nan 0.000 0.451 621 Y N -1.094 119.064 120.300 -0.237 0.000 2.462 621 Y HA 0.246 4.795 4.550 -0.000 0.000 0.261 621 Y C 0.819 176.695 175.900 -0.039 0.000 1.146 621 Y CA -0.276 57.710 58.100 -0.190 0.000 1.283 621 Y CB 0.077 38.285 38.460 -0.420 0.000 1.090 621 Y HN 0.067 nan 8.280 nan 0.000 0.526 622 K N 1.224 121.673 120.400 0.082 0.000 2.440 622 K HA 0.141 4.460 4.320 -0.001 0.000 0.275 622 K C 1.177 177.826 176.600 0.082 0.000 1.082 622 K CA 1.164 57.502 56.287 0.085 0.000 1.135 622 K CB -0.475 32.047 32.500 0.037 0.000 0.864 622 K HN 0.522 nan 8.250 nan 0.000 0.479 623 G N 3.017 111.884 108.800 0.111 0.000 2.217 623 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.246 623 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.246 623 G C 0.046 175.006 174.900 0.101 0.000 0.990 623 G CA 0.194 45.340 45.100 0.078 0.000 0.627 623 G HN 0.516 nan 8.290 nan 0.000 0.522 624 L N 1.783 123.120 121.223 0.190 0.000 2.436 624 L HA 0.409 4.748 4.340 -0.001 0.000 0.265 624 L C 1.044 178.032 176.870 0.196 0.000 1.168 624 L CA -0.361 54.610 54.840 0.218 0.000 0.815 624 L CB 0.741 42.990 42.059 0.317 0.000 1.109 624 L HN 0.106 nan 8.230 nan 0.000 0.462 625 T N 1.743 116.357 114.554 0.101 0.000 2.853 625 T HA -0.020 4.330 4.350 -0.001 0.000 0.298 625 T C 0.338 174.927 174.700 -0.185 0.000 0.978 625 T CA -0.146 61.935 62.100 -0.031 0.000 1.152 625 T CB -0.105 68.766 68.868 0.006 0.000 0.914 625 T HN 0.372 nan 8.240 nan 0.000 0.539 626 N N 3.704 122.075 118.700 -0.547 0.000 2.439 626 N HA 0.125 4.865 4.740 -0.001 0.000 0.243 626 N C 0.658 175.993 175.510 -0.293 0.000 1.088 626 N CA -0.363 52.143 53.050 -0.907 0.000 0.940 626 N CB 0.073 37.863 38.487 -1.162 0.000 1.180 626 N HN 0.568 nan 8.380 nan 0.000 0.505 627 L N 1.305 122.471 121.223 -0.096 0.000 2.599 627 L HA 0.141 4.481 4.340 -0.001 0.000 0.230 627 L C 0.116 176.991 176.870 0.009 0.000 1.141 627 L CA 0.499 55.331 54.840 -0.015 0.000 0.877 627 L CB 0.153 42.236 42.059 0.039 0.000 1.009 627 L HN 0.368 nan 8.230 nan 0.000 0.447 628 D N -0.411 120.002 120.400 0.022 0.000 2.571 628 D HA 0.038 4.678 4.640 -0.001 0.000 0.239 628 D C 0.401 176.738 176.300 0.061 0.000 1.267 628 D CA 0.013 54.048 54.000 0.058 0.000 0.823 628 D CB 0.555 41.421 40.800 0.109 0.000 1.056 628 D HN 0.271 nan 8.370 nan 0.000 0.494 629 E N 1.754 121.974 120.200 0.032 0.000 2.414 629 E HA 0.003 4.353 4.350 -0.001 0.000 0.263 629 E C -0.209 176.388 176.600 -0.006 0.000 1.000 629 E CA 0.067 56.495 56.400 0.047 0.000 0.914 629 E CB 0.603 30.321 29.700 0.030 0.000 0.948 629 E HN -0.261 nan 8.360 nan 0.000 0.444 630 K N 2.328 122.705 120.400 -0.038 0.000 2.156 630 K HA 0.418 4.738 4.320 -0.001 0.000 0.250 630 K C 0.143 176.689 176.600 -0.090 0.000 0.955 630 K CA -0.634 55.623 56.287 -0.049 0.000 0.855 630 K CB 1.859 34.339 32.500 -0.033 0.000 1.101 630 K HN 0.694 nan 8.250 nan 0.000 0.434 631 G N -0.121 108.639 108.800 -0.067 0.000 2.509 631 G HA2 0.084 4.044 3.960 -0.001 0.000 0.269 631 G HA3 0.084 4.044 3.960 -0.001 0.000 0.269 631 G C 0.718 175.574 174.900 -0.073 0.000 1.416 631 G CA -0.215 44.841 45.100 -0.073 0.000 1.052 631 G HN 0.447 nan 8.290 nan 0.000 0.542 632 T N 0.133 114.650 114.554 -0.061 0.000 2.721 632 T HA -0.194 4.155 4.350 -0.001 0.000 0.268 632 T C 1.907 176.582 174.700 -0.043 0.000 1.038 632 T CA 1.792 63.860 62.100 -0.052 0.000 1.145 632 T CB -0.247 68.597 68.868 -0.040 0.000 0.858 632 T HN 0.602 nan 8.240 nan 0.000 0.459 633 D N 0.751 121.130 120.400 -0.036 0.000 2.182 633 D HA -0.159 4.481 4.640 -0.001 0.000 0.201 633 D C 1.464 177.748 176.300 -0.027 0.000 0.986 633 D CA 1.211 55.194 54.000 -0.027 0.000 0.847 633 D CB -0.046 40.740 40.800 -0.023 0.000 0.942 633 D HN 0.380 nan 8.370 nan 0.000 0.467 634 K N -2.172 118.207 120.400 -0.035 0.000 3.610 634 K HA -0.185 4.134 4.320 -0.001 0.000 0.283 634 K C 1.416 178.006 176.600 -0.018 0.000 1.210 634 K CA 1.481 57.750 56.287 -0.030 0.000 1.026 634 K CB -0.749 31.737 32.500 -0.024 0.000 1.295 634 K HN 0.168 nan 8.250 nan 0.000 0.468 635 Q N -0.860 118.931 119.800 -0.015 0.000 2.422 635 Q HA 0.139 4.479 4.340 -0.001 0.000 0.255 635 Q C 0.017 176.012 176.000 -0.008 0.000 0.864 635 Q CA 0.691 56.489 55.803 -0.008 0.000 0.968 635 Q CB 1.001 29.735 28.738 -0.006 0.000 1.130 635 Q HN 0.180 nan 8.270 nan 0.000 0.556 636 T N 4.497 119.042 114.554 -0.013 0.000 2.794 636 T HA 0.297 4.647 4.350 -0.001 0.000 0.296 636 T C -2.488 172.202 174.700 -0.016 0.000 0.949 636 T CA -1.036 61.056 62.100 -0.013 0.000 1.101 636 T CB 1.199 70.058 68.868 -0.015 0.000 0.905 636 T HN -0.072 nan 8.240 nan 0.000 0.516 637 P HA 0.135 nan 4.420 nan 0.000 0.271 637 P C 0.930 178.219 177.300 -0.018 0.000 1.216 637 P CA -0.323 62.771 63.100 -0.010 0.000 0.776 637 P CB 0.608 32.306 31.700 -0.003 0.000 0.881 638 V N 2.764 122.664 119.914 -0.024 0.000 2.407 638 V HA -0.116 4.004 4.120 -0.001 0.000 0.248 638 V C 0.958 177.041 176.094 -0.020 0.000 1.055 638 V CA 1.584 63.867 62.300 -0.028 0.000 1.049 638 V CB -0.157 31.645 31.823 -0.035 0.000 0.662 638 V HN 0.314 nan 8.190 nan 0.000 0.455 639 V N 0.169 120.074 119.914 -0.016 0.000 2.448 639 V HA 0.735 4.855 4.120 -0.001 0.000 0.295 639 V C 0.208 176.298 176.094 -0.007 0.000 1.025 639 V CA -0.739 61.554 62.300 -0.011 0.000 0.859 639 V CB 1.130 32.946 31.823 -0.012 0.000 0.988 639 V HN 0.275 nan 8.190 nan 0.000 0.431 640 A N 2.765 125.582 122.820 -0.005 0.000 2.351 640 A HA 0.354 4.674 4.320 -0.001 0.000 0.257 640 A C 1.034 178.618 177.584 0.000 0.000 1.087 640 A CA -0.208 51.827 52.037 -0.003 0.000 0.798 640 A CB 0.147 19.145 19.000 -0.003 0.000 1.033 640 A HN 0.867 nan 8.150 nan 0.000 0.488 641 D N 0.551 120.953 120.400 0.002 0.000 2.104 641 D HA -0.111 4.529 4.640 -0.001 0.000 0.194 641 D C 0.304 176.606 176.300 0.004 0.000 0.994 641 D CA 1.596 55.599 54.000 0.005 0.000 0.830 641 D CB -0.082 40.721 40.800 0.006 0.000 0.959 641 D HN 0.542 nan 8.370 nan 0.000 0.452 642 N N 0.580 119.282 118.700 0.003 0.000 3.243 642 N HA 0.066 4.806 4.740 -0.001 0.000 0.310 642 N C -0.889 174.622 175.510 0.002 0.000 1.313 642 N CA 0.302 53.354 53.050 0.003 0.000 1.204 642 N CB 0.283 38.772 38.487 0.002 0.000 1.483 642 N HN -0.027 nan 8.380 nan 0.000 0.553 643 T N -0.334 114.221 114.554 0.002 0.000 2.881 643 T HA 0.524 4.874 4.350 -0.001 0.000 0.290 643 T C 0.068 174.769 174.700 0.002 0.000 1.000 643 T CA -0.749 61.352 62.100 0.001 0.000 0.978 643 T CB 2.095 70.962 68.868 -0.001 0.000 0.997 643 T HN 0.282 nan 8.240 nan 0.000 0.443 644 A N 2.329 125.150 122.820 0.002 0.000 2.511 644 A HA 0.613 4.933 4.320 -0.001 0.000 0.242 644 A C 0.653 178.239 177.584 0.003 0.000 1.069 644 A CA -0.323 51.716 52.037 0.003 0.000 0.763 644 A CB -0.217 18.785 19.000 0.003 0.000 1.001 644 A HN 1.081 nan 8.150 nan 0.000 0.498 645 A N 2.484 125.307 122.820 0.006 0.000 2.303 645 A HA 0.731 5.051 4.320 -0.001 0.000 0.317 645 A C 0.692 178.280 177.584 0.007 0.000 1.149 645 A CA 0.203 52.244 52.037 0.006 0.000 0.822 645 A CB 0.386 19.392 19.000 0.010 0.000 1.131 645 A HN 1.555 nan 8.150 nan 0.000 0.493 646 T N -1.639 112.919 114.554 0.006 0.000 2.922 646 T HA 0.441 4.791 4.350 -0.001 0.000 0.281 646 T C 0.919 175.624 174.700 0.009 0.000 1.005 646 T CA -0.071 62.033 62.100 0.006 0.000 0.982 646 T CB 0.806 69.677 68.868 0.004 0.000 1.158 646 T HN 0.372 nan 8.240 nan 0.000 0.566 647 V N 1.208 121.127 119.914 0.009 0.000 2.548 647 V HA 0.075 4.195 4.120 -0.001 0.000 0.249 647 V C 2.869 178.969 176.094 0.010 0.000 1.055 647 V CA 2.205 64.511 62.300 0.010 0.000 1.065 647 V CB -1.373 30.455 31.823 0.009 0.000 0.681 647 V HN 1.097 nan 8.190 nan 0.000 0.462 648 G N -0.051 108.754 108.800 0.007 0.000 2.442 648 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.219 648 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.219 648 G C 1.220 176.124 174.900 0.007 0.000 1.141 648 G CA 1.069 46.172 45.100 0.006 0.000 0.763 648 G HN 0.510 nan 8.290 nan 0.000 0.554 649 D N 0.689 121.093 120.400 0.007 0.000 2.097 649 D HA -0.075 4.565 4.640 -0.001 0.000 0.195 649 D C 2.686 178.997 176.300 0.018 0.000 0.989 649 D CA 0.533 54.538 54.000 0.008 0.000 0.827 649 D CB -0.345 40.459 40.800 0.007 0.000 0.966 649 D HN 0.314 nan 8.370 nan 0.000 0.456 650 L N 0.417 121.653 121.223 0.021 0.000 2.083 650 L HA -0.107 4.232 4.340 -0.001 0.000 0.209 650 L C 2.509 179.396 176.870 0.029 0.000 1.083 650 L CA 0.996 55.853 54.840 0.028 0.000 0.752 650 L CB -0.384 41.691 42.059 0.026 0.000 0.899 650 L HN -0.065 nan 8.230 nan 0.000 0.433 651 R N 0.041 120.554 120.500 0.022 0.000 2.241 651 R HA -0.092 4.248 4.340 -0.001 0.000 0.224 651 R C 1.989 178.302 176.300 0.021 0.000 1.101 651 R CA 1.014 57.125 56.100 0.018 0.000 0.995 651 R CB -0.353 29.954 30.300 0.012 0.000 0.870 651 R HN 0.417 nan 8.270 nan 0.000 0.463 652 G N -0.135 108.682 108.800 0.027 0.000 3.126 652 G HA2 0.141 4.100 3.960 -0.001 0.000 0.224 652 G HA3 0.141 4.100 3.960 -0.001 0.000 0.224 652 G C 0.355 175.291 174.900 0.060 0.000 1.142 652 G CA -0.407 44.715 45.100 0.037 0.000 0.759 652 G HN 0.013 nan 8.290 nan 0.000 0.550 653 L N 1.105 122.365 121.223 0.062 0.000 2.380 653 L HA 0.586 4.925 4.340 -0.001 0.000 0.273 653 L C 0.760 177.688 176.870 0.097 0.000 1.138 653 L CA 0.215 55.109 54.840 0.090 0.000 0.832 653 L CB 1.109 43.220 42.059 0.086 0.000 1.124 653 L HN 0.204 nan 8.230 nan 0.000 0.454 654 G N 2.372 111.255 108.800 0.139 0.000 2.325 654 G HA2 0.270 4.229 3.960 -0.001 0.000 0.297 654 G HA3 0.270 4.229 3.960 -0.001 0.000 0.297 654 G C -2.135 172.891 174.900 0.211 0.000 1.448 654 G CA -0.807 44.376 45.100 0.137 0.000 0.838 654 G HN 0.628 nan 8.290 nan 0.000 0.579 655 W N 0.105 121.405 121.300 -0.000 0.000 2.655 655 W HA 0.782 5.442 4.660 -0.001 0.000 0.358 655 W C -0.956 175.505 176.519 -0.096 0.000 1.100 655 W CA -1.517 55.815 57.345 -0.022 0.000 1.195 655 W CB 0.939 30.405 29.460 0.009 0.000 1.403 655 W HN 0.417 nan 8.180 nan 0.000 0.589 656 V N 3.727 123.641 119.914 -0.001 0.000 2.439 656 V HA 0.323 4.443 4.120 -0.001 0.000 0.282 656 V C 0.083 176.145 176.094 -0.053 0.000 1.039 656 V CA -0.781 61.374 62.300 -0.241 0.000 0.913 656 V CB 1.323 32.858 31.823 -0.480 0.000 0.983 656 V HN 0.534 nan 8.190 nan 0.000 0.460 657 I N 5.042 125.484 120.570 -0.214 0.000 2.441 657 I HA 0.724 4.893 4.170 -0.001 0.000 0.295 657 I C 0.037 176.117 176.117 -0.062 0.000 0.994 657 I CA 0.249 61.530 61.300 -0.031 0.000 1.144 657 I CB 1.746 39.665 38.000 -0.134 0.000 1.314 657 I HN 0.843 nan 8.210 nan 0.000 0.445 658 S N 5.620 121.369 115.700 0.083 0.000 2.607 658 S HA 0.961 5.430 4.470 -0.001 0.000 0.273 658 S C -1.033 173.698 174.600 0.217 0.000 1.148 658 S CA -0.674 57.582 58.200 0.092 0.000 0.833 658 S CB 1.898 65.129 63.200 0.051 0.000 1.130 658 S HN 0.952 nan 8.310 nan 0.000 0.470 659 A N 0.270 123.246 122.820 0.260 0.000 2.572 659 A HA 0.708 5.027 4.320 -0.001 0.000 0.295 659 A C -0.342 177.331 177.584 0.149 0.000 1.072 659 A CA -0.673 51.484 52.037 0.199 0.000 0.691 659 A CB 1.067 20.184 19.000 0.195 0.000 1.291 659 A HN 0.762 nan 8.150 nan 0.000 0.404 660 D N 0.406 120.863 120.400 0.096 0.000 2.363 660 D HA 0.056 4.696 4.640 -0.001 0.000 0.220 660 D C -0.072 176.266 176.300 0.063 0.000 0.994 660 D CA 1.316 55.359 54.000 0.072 0.000 0.890 660 D CB 0.277 41.107 40.800 0.049 0.000 0.906 660 D HN 0.453 nan 8.370 nan 0.000 0.530 661 K N -0.555 119.884 120.400 0.065 0.000 2.469 661 K HA 0.365 4.685 4.320 -0.001 0.000 0.254 661 K C -0.762 175.852 176.600 0.024 0.000 0.939 661 K CA -0.564 55.745 56.287 0.037 0.000 0.812 661 K CB 2.491 34.999 32.500 0.013 0.000 1.301 661 K HN -0.296 nan 8.250 nan 0.000 0.433 662 T N 1.723 116.281 114.554 0.007 0.000 2.767 662 T HA 0.173 4.523 4.350 -0.001 0.000 0.288 662 T C -0.292 174.364 174.700 -0.073 0.000 0.963 662 T CA -0.448 61.631 62.100 -0.034 0.000 1.019 662 T CB 0.905 69.775 68.868 0.003 0.000 0.923 662 T HN 0.423 nan 8.240 nan 0.000 0.468 663 T N 3.191 117.662 114.554 -0.138 0.000 2.829 663 T HA 0.353 4.703 4.350 -0.001 0.000 0.293 663 T C 1.558 176.213 174.700 -0.075 0.000 0.970 663 T CA 0.758 62.792 62.100 -0.109 0.000 1.168 663 T CB 0.143 68.923 68.868 -0.147 0.000 0.911 663 T HN 0.975 nan 8.240 nan 0.000 0.535 664 G N 2.652 111.422 108.800 -0.050 0.000 2.196 664 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.268 664 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.268 664 G C 0.498 175.379 174.900 -0.031 0.000 0.975 664 G CA 0.151 45.228 45.100 -0.037 0.000 0.648 664 G HN 1.130 nan 8.290 nan 0.000 0.538 665 G N -1.379 107.402 108.800 -0.032 0.000 2.971 665 G HA2 0.723 4.683 3.960 -0.001 0.000 0.235 665 G HA3 0.723 4.683 3.960 -0.001 0.000 0.235 665 G C 0.763 175.656 174.900 -0.012 0.000 1.351 665 G CA 0.705 45.793 45.100 -0.021 0.000 1.039 665 G HN 1.416 nan 8.290 nan 0.000 0.563 666 S N -2.025 113.671 115.700 -0.006 0.000 2.993 666 S HA 0.294 4.763 4.470 -0.001 0.000 0.257 666 S C 0.438 175.041 174.600 0.005 0.000 0.997 666 S CA 0.605 58.804 58.200 -0.001 0.000 1.191 666 S CB -0.095 63.104 63.200 -0.002 0.000 1.143 666 S HN 1.127 nan 8.310 nan 0.000 0.655 667 T N -0.857 113.702 114.554 0.008 0.000 2.926 667 T HA 0.607 4.957 4.350 -0.001 0.000 0.289 667 T C -0.473 174.246 174.700 0.031 0.000 1.054 667 T CA -0.738 61.370 62.100 0.014 0.000 1.015 667 T CB 1.451 70.320 68.868 0.002 0.000 1.167 667 T HN 0.190 nan 8.240 nan 0.000 0.526 668 E N -0.035 120.189 120.200 0.040 0.000 2.425 668 E HA 0.188 4.538 4.350 -0.001 0.000 0.258 668 E C -1.305 175.344 176.600 0.082 0.000 1.151 668 E CA -0.215 56.228 56.400 0.071 0.000 0.958 668 E CB 0.392 30.139 29.700 0.079 0.000 0.968 668 E HN 0.626 nan 8.360 nan 0.000 0.451 669 Y N 1.740 122.019 120.300 -0.036 0.000 2.468 669 Y HA 0.322 4.871 4.550 -0.000 0.000 0.342 669 Y C -0.646 175.241 175.900 -0.021 0.000 1.021 669 Y CA -0.554 57.491 58.100 -0.092 0.000 1.079 669 Y CB 1.267 39.687 38.460 -0.067 0.000 1.226 669 Y HN 0.553 nan 8.280 nan 0.000 0.460 670 H N 3.134 121.647 119.070 -0.928 0.000 3.121 670 H HA 0.476 5.032 4.556 -0.000 0.000 0.337 670 H C -2.256 172.546 175.328 -0.877 0.000 1.198 670 H CA -0.966 54.582 56.048 -0.833 0.000 1.274 670 H CB 2.159 31.692 29.762 -0.381 0.000 1.954 670 H HN 0.684 nan 8.280 nan 0.000 0.531 671 D N 1.128 121.219 120.400 -0.515 0.000 2.639 671 D HA 0.197 4.837 4.640 -0.001 0.000 0.271 671 D C -1.054 175.048 176.300 -0.330 0.000 1.254 671 D CA -0.412 53.380 54.000 -0.346 0.000 0.810 671 D CB 2.945 43.542 40.800 -0.338 0.000 1.351 671 D HN 0.644 nan 8.370 nan 0.000 0.427 672 Q N 0.129 119.757 119.800 -0.287 0.000 2.245 672 Q HA 0.600 4.940 4.340 -0.001 0.000 0.256 672 Q C -0.776 174.981 176.000 -0.406 0.000 0.942 672 Q CA -0.861 54.739 55.803 -0.339 0.000 0.896 672 Q CB 2.474 31.073 28.738 -0.231 0.000 1.272 672 Q HN 0.109 nan 8.270 nan 0.000 0.442 673 V N 3.842 123.373 119.914 -0.639 0.000 2.257 673 V HA 0.327 4.446 4.120 -0.001 0.000 0.269 673 V C 0.045 175.881 176.094 -0.431 0.000 1.040 673 V CA -0.424 61.451 62.300 -0.708 0.000 0.813 673 V CB 0.410 31.328 31.823 -1.508 0.000 1.065 673 V HN 0.671 nan 8.190 nan 0.000 0.457 674 R N 2.071 122.455 120.500 -0.194 0.000 2.603 674 R HA 0.374 4.714 4.340 -0.001 0.000 0.225 674 R C 0.205 176.506 176.300 0.002 0.000 1.300 674 R CA -0.987 55.078 56.100 -0.059 0.000 1.075 674 R CB 0.618 30.895 30.300 -0.039 0.000 1.663 674 R HN 0.603 nan 8.270 nan 0.000 0.546 675 N N -0.018 118.702 118.700 0.035 0.000 2.458 675 N HA 0.020 4.760 4.740 -0.001 0.000 0.258 675 N C 0.029 175.557 175.510 0.030 0.000 1.219 675 N CA 1.264 54.344 53.050 0.050 0.000 0.902 675 N CB 0.598 39.112 38.487 0.046 0.000 1.076 675 N HN 0.689 nan 8.380 nan 0.000 0.455 676 A N 1.283 124.127 122.820 0.040 0.000 2.979 676 A HA -0.248 4.072 4.320 -0.001 0.000 0.260 676 A C 0.040 177.632 177.584 0.014 0.000 1.282 676 A CA 0.654 52.708 52.037 0.028 0.000 0.971 676 A CB -2.479 16.532 19.000 0.019 0.000 1.124 676 A HN 0.755 nan 8.150 nan 0.000 0.826 677 N N 0.147 118.850 118.700 0.004 0.000 2.493 677 N HA 0.480 5.220 4.740 -0.001 0.000 0.275 677 N C -0.152 175.356 175.510 -0.002 0.000 1.186 677 N CA -0.012 53.023 53.050 -0.026 0.000 0.978 677 N CB 1.022 39.458 38.487 -0.085 0.000 1.184 677 N HN 0.663 nan 8.380 nan 0.000 0.487 678 E N 0.424 120.615 120.200 -0.016 0.000 2.183 678 E HA 0.454 4.804 4.350 -0.001 0.000 0.271 678 E C -1.424 175.163 176.600 -0.022 0.000 0.919 678 E CA -0.682 55.721 56.400 0.005 0.000 0.781 678 E CB 1.321 31.023 29.700 0.003 0.000 1.140 678 E HN 0.125 nan 8.360 nan 0.000 0.402 679 V N 4.723 124.646 119.914 0.016 0.000 2.444 679 V HA 0.353 4.473 4.120 -0.001 0.000 0.294 679 V C -0.459 175.572 176.094 -0.105 0.000 1.022 679 V CA -0.694 61.571 62.300 -0.059 0.000 0.850 679 V CB 1.628 33.488 31.823 0.062 0.000 0.992 679 V HN 0.587 nan 8.190 nan 0.000 0.426 680 K N 4.277 124.533 120.400 -0.241 0.000 2.323 680 K HA 0.603 4.923 4.320 -0.001 0.000 0.259 680 K C -1.573 174.808 176.600 -0.366 0.000 0.947 680 K CA -0.558 55.622 56.287 -0.180 0.000 0.819 680 K CB 1.200 33.648 32.500 -0.086 0.000 1.109 680 K HN 0.456 nan 8.250 nan 0.000 0.429 681 F N 4.269 124.243 119.950 0.041 0.000 2.371 681 F HA 0.324 4.850 4.527 -0.001 0.000 0.363 681 F C 0.421 176.224 175.800 0.005 0.000 1.122 681 F CA -0.639 57.393 58.000 0.052 0.000 1.129 681 F CB 0.971 40.009 39.000 0.063 0.000 1.173 681 F HN 0.121 nan 8.300 nan 0.000 0.489 682 K N 2.388 122.843 120.400 0.092 0.000 2.130 682 K HA 0.423 4.743 4.320 -0.001 0.000 0.268 682 K C -0.155 176.486 176.600 0.069 0.000 0.983 682 K CA -0.505 55.812 56.287 0.049 0.000 0.893 682 K CB 1.615 34.117 32.500 0.002 0.000 1.066 682 K HN 0.440 nan 8.250 nan 0.000 0.450 683 S N 0.603 116.325 115.700 0.036 0.000 2.580 683 S HA 0.490 4.960 4.470 -0.001 0.000 0.274 683 S C 0.520 175.142 174.600 0.036 0.000 1.329 683 S CA -0.624 57.598 58.200 0.036 0.000 1.036 683 S CB 1.305 64.511 63.200 0.010 0.000 0.919 683 S HN 0.740 nan 8.310 nan 0.000 0.515 684 G N 0.900 109.728 108.800 0.047 0.000 3.140 684 G HA2 0.429 4.388 3.960 -0.001 0.000 0.271 684 G HA3 0.429 4.388 3.960 -0.001 0.000 0.271 684 G C -0.661 174.256 174.900 0.028 0.000 1.370 684 G CA -1.023 44.097 45.100 0.033 0.000 1.014 684 G HN 0.589 nan 8.290 nan 0.000 0.541 685 N N 0.029 118.742 118.700 0.021 0.000 2.394 685 N HA 0.356 5.095 4.740 -0.001 0.000 0.277 685 N C 1.208 176.731 175.510 0.023 0.000 1.346 685 N CA 1.797 54.858 53.050 0.017 0.000 0.910 685 N CB 0.045 38.539 38.487 0.012 0.000 1.201 685 N HN 1.450 nan 8.380 nan 0.000 0.488 686 G N 3.031 111.844 108.800 0.022 0.000 2.147 686 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.244 686 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.244 686 G C -0.095 174.826 174.900 0.036 0.000 1.005 686 G CA 0.307 45.422 45.100 0.024 0.000 0.713 686 G HN 0.596 nan 8.290 nan 0.000 0.515 687 I N 0.301 120.897 120.570 0.043 0.000 2.571 687 I HA 0.251 4.420 4.170 -0.001 0.000 0.286 687 I C -1.123 175.026 176.117 0.053 0.000 1.134 687 I CA -0.985 60.355 61.300 0.065 0.000 1.052 687 I CB 1.864 39.924 38.000 0.101 0.000 1.237 687 I HN -0.080 nan 8.210 nan 0.000 0.435 688 N N 5.792 124.513 118.700 0.035 0.000 2.422 688 N HA 0.387 5.126 4.740 -0.001 0.000 0.266 688 N C -0.769 174.710 175.510 -0.052 0.000 1.007 688 N CA -0.319 52.729 53.050 -0.002 0.000 0.941 688 N CB 2.631 41.112 38.487 -0.010 0.000 1.115 688 N HN 0.183 nan 8.380 nan 0.000 0.492 689 V N 2.036 121.893 119.914 -0.096 0.000 2.334 689 V HA 0.355 4.474 4.120 -0.001 0.000 0.281 689 V C 0.125 176.089 176.094 -0.217 0.000 1.016 689 V CA -0.597 61.542 62.300 -0.268 0.000 0.832 689 V CB 0.743 32.446 31.823 -0.200 0.000 0.999 689 V HN 0.734 nan 8.190 nan 0.000 0.439 690 S N 3.479 119.022 115.700 -0.262 0.000 2.568 690 S HA 0.943 5.412 4.470 -0.001 0.000 0.302 690 S C -0.102 174.391 174.600 -0.178 0.000 1.082 690 S CA -0.450 57.653 58.200 -0.162 0.000 1.009 690 S CB 2.232 65.367 63.200 -0.109 0.000 1.069 690 S HN 0.917 nan 8.310 nan 0.000 0.500 691 G N -0.029 108.709 108.800 -0.103 0.000 2.498 691 G HA2 0.721 4.681 3.960 -0.001 0.000 0.312 691 G HA3 0.721 4.681 3.960 -0.001 0.000 0.312 691 G C -1.399 173.470 174.900 -0.052 0.000 1.230 691 G CA -0.982 44.068 45.100 -0.084 0.000 0.968 691 G HN 0.781 nan 8.290 nan 0.000 0.481 692 K N -0.248 120.126 120.400 -0.043 0.000 2.600 692 K HA 0.436 4.755 4.320 -0.001 0.000 0.262 692 K C -1.007 175.579 176.600 -0.022 0.000 0.935 692 K CA -0.404 55.867 56.287 -0.027 0.000 0.866 692 K CB 1.320 33.802 32.500 -0.029 0.000 1.354 692 K HN 0.467 nan 8.250 nan 0.000 0.419 693 T N 3.444 117.990 114.554 -0.012 0.000 2.728 693 T HA 0.322 4.671 4.350 -0.001 0.000 0.296 693 T C 0.504 175.198 174.700 -0.009 0.000 0.940 693 T CA -0.512 61.582 62.100 -0.009 0.000 1.013 693 T CB 0.863 69.730 68.868 -0.001 0.000 0.912 693 T HN 0.323 nan 8.240 nan 0.000 0.484 694 V N 3.917 123.825 119.914 -0.011 0.000 3.458 694 V HA 0.142 4.261 4.120 -0.001 0.000 0.166 694 V C 1.004 177.093 176.094 -0.007 0.000 1.224 694 V CA -0.107 62.187 62.300 -0.010 0.000 1.448 694 V CB -0.110 31.706 31.823 -0.011 0.000 1.279 694 V HN 0.782 nan 8.190 nan 0.000 0.446 695 N N 0.525 119.221 118.700 -0.007 0.000 3.245 695 N HA 0.388 5.128 4.740 -0.001 0.000 0.296 695 N C 0.831 176.337 175.510 -0.006 0.000 1.254 695 N CA 0.652 53.699 53.050 -0.006 0.000 1.190 695 N CB 0.250 38.734 38.487 -0.006 0.000 1.460 695 N HN 0.836 nan 8.380 nan 0.000 0.538 696 G N 0.966 109.763 108.800 -0.005 0.000 2.304 696 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.252 696 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.252 696 G C 0.279 175.175 174.900 -0.006 0.000 1.014 696 G CA -0.274 44.824 45.100 -0.004 0.000 0.619 696 G HN 0.437 nan 8.290 nan 0.000 0.525 697 R N 0.452 120.947 120.500 -0.009 0.000 2.340 697 R HA 0.541 4.880 4.340 -0.001 0.000 0.300 697 R C -0.135 176.156 176.300 -0.015 0.000 1.069 697 R CA -0.627 55.465 56.100 -0.014 0.000 0.984 697 R CB 0.533 30.823 30.300 -0.017 0.000 1.003 697 R HN 0.091 nan 8.270 nan 0.000 0.459 698 R N 2.387 122.878 120.500 -0.015 0.000 2.272 698 R HA 0.073 4.413 4.340 -0.001 0.000 0.334 698 R C -0.394 175.885 176.300 -0.034 0.000 1.117 698 R CA 0.132 56.223 56.100 -0.014 0.000 0.966 698 R CB 0.269 30.570 30.300 0.002 0.000 1.049 698 R HN 0.527 nan 8.270 nan 0.000 0.477 699 E N 3.561 123.737 120.200 -0.040 0.000 2.156 699 E HA 0.278 4.628 4.350 -0.001 0.000 0.279 699 E C -0.246 176.299 176.600 -0.092 0.000 0.965 699 E CA -0.653 55.715 56.400 -0.054 0.000 0.789 699 E CB 1.679 31.356 29.700 -0.037 0.000 1.098 699 E HN 0.229 nan 8.360 nan 0.000 0.397 700 I N 2.933 123.427 120.570 -0.127 0.000 2.330 700 I HA 0.192 4.362 4.170 -0.001 0.000 0.289 700 I C 0.064 176.037 176.117 -0.240 0.000 1.001 700 I CA -0.488 60.660 61.300 -0.253 0.000 1.193 700 I CB 1.021 38.778 38.000 -0.406 0.000 1.345 700 I HN 0.373 nan 8.210 nan 0.000 0.461 701 T N 6.941 121.306 114.554 -0.315 0.000 2.795 701 T HA 0.608 4.957 4.350 -0.001 0.000 0.282 701 T C -0.450 174.011 174.700 -0.399 0.000 0.980 701 T CA -0.201 61.783 62.100 -0.193 0.000 1.012 701 T CB 0.709 69.523 68.868 -0.089 0.000 0.936 701 T HN 0.099 nan 8.240 nan 0.000 0.457 702 F N 2.628 122.563 119.950 -0.025 0.000 2.444 702 F HA 0.543 5.069 4.527 -0.001 0.000 0.342 702 F C 0.639 176.436 175.800 -0.004 0.000 1.121 702 F CA -1.057 56.938 58.000 -0.008 0.000 0.997 702 F CB 1.397 40.394 39.000 -0.006 0.000 1.130 702 F HN 0.613 nan 8.300 nan 0.000 0.454 703 E N 1.557 121.836 120.200 0.132 0.000 2.433 703 E HA 0.631 4.980 4.350 -0.001 0.000 0.278 703 E C -1.852 174.789 176.600 0.068 0.000 0.976 703 E CA -1.225 55.224 56.400 0.083 0.000 0.793 703 E CB 1.637 31.361 29.700 0.040 0.000 1.311 703 E HN 0.248 nan 8.360 nan 0.000 0.460 704 L N 1.690 122.943 121.223 0.050 0.000 2.426 704 L HA 0.465 4.805 4.340 -0.001 0.000 0.271 704 L C 0.481 177.368 176.870 0.028 0.000 1.169 704 L CA 0.385 55.248 54.840 0.039 0.000 0.836 704 L CB 0.787 42.864 42.059 0.030 0.000 1.112 704 L HN 0.828 nan 8.230 nan 0.000 0.465 705 A N 0.000 122.835 122.820 0.025 0.000 2.254 705 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 705 A CA 0.000 52.047 52.037 0.016 0.000 0.836 705 A CB 0.000 19.009 19.000 0.015 0.000 0.831 705 A HN 0.000 nan 8.150 nan 0.000 0.486