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_D 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 EITFELAK 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 0.973 121.374 120.400 0.001 0.000 2.451 550 K HA 0.333 4.653 4.320 0.000 0.000 0.280 550 K C -0.350 176.250 176.600 0.001 0.000 1.020 550 K CA 0.631 56.918 56.287 0.001 0.000 1.008 550 K CB 0.415 32.915 32.500 0.001 0.000 0.917 550 K HN 0.434 nan 8.250 nan 0.000 0.478 551 T N 3.867 118.422 114.554 0.001 0.000 2.912 551 T HA 0.175 4.525 4.350 0.000 0.000 0.326 551 T C -0.617 174.083 174.700 0.001 0.000 1.080 551 T CA -0.746 61.355 62.100 0.001 0.000 1.000 551 T CB 0.567 69.435 68.868 0.001 0.000 1.008 551 T HN 0.448 nan 8.240 nan 0.000 0.473 552 E N 1.991 122.191 120.200 0.001 0.000 2.235 552 E HA 0.731 5.081 4.350 0.000 0.000 0.265 552 E C -0.930 175.670 176.600 0.001 0.000 0.940 552 E CA -1.128 55.272 56.400 0.001 0.000 0.819 552 E CB 2.421 32.121 29.700 0.001 0.000 1.206 552 E HN 0.369 nan 8.360 nan 0.000 0.409 553 I N 2.180 122.750 120.570 0.001 0.000 2.586 553 I HA 0.275 4.445 4.170 0.000 0.000 0.288 553 I C -1.707 174.411 176.117 0.000 0.000 1.147 553 I CA -0.252 61.049 61.300 0.001 0.000 1.047 553 I CB 1.240 39.240 38.000 0.000 0.000 1.244 553 I HN 0.690 nan 8.210 nan 0.000 0.429 554 N N 5.333 124.033 118.700 0.000 0.000 3.283 554 N HA 0.457 5.197 4.740 0.000 0.000 0.338 554 N C 0.130 175.640 175.510 0.000 0.000 1.517 554 N CA -0.304 52.746 53.050 0.000 0.000 0.733 554 N CB 0.334 38.822 38.487 0.000 0.000 1.797 554 N HN 0.474 nan 8.380 nan 0.000 0.637 555 K N -1.552 118.848 120.400 0.000 0.000 2.283 555 K HA -0.004 4.316 4.320 0.000 0.000 0.202 555 K C -0.178 176.423 176.600 0.000 0.000 1.048 555 K CA 1.368 57.656 56.287 0.000 0.000 0.948 555 K CB -0.195 32.306 32.500 0.000 0.000 0.742 555 K HN 0.365 nan 8.250 nan 0.000 0.458 556 D N 0.780 121.180 120.400 0.000 0.000 2.347 556 D HA 0.111 4.751 4.640 0.000 0.000 0.213 556 D C 0.963 177.263 176.300 0.001 0.000 0.985 556 D CA 1.096 55.097 54.000 0.001 0.000 0.879 556 D CB 0.851 41.651 40.800 0.001 0.000 0.919 556 D HN 0.511 nan 8.370 nan 0.000 0.526 557 G N 0.102 108.902 108.800 0.001 0.000 2.278 557 G HA2 0.077 4.037 3.960 0.000 0.000 0.265 557 G HA3 0.077 4.037 3.960 0.000 0.000 0.265 557 G C -1.956 172.944 174.900 0.001 0.000 1.329 557 G CA -0.639 44.462 45.100 0.001 0.000 1.017 557 G HN 0.150 nan 8.290 nan 0.000 0.472 558 L N 1.042 122.265 121.223 0.001 0.000 2.329 558 L HA 0.904 5.244 4.340 0.000 0.000 0.279 558 L C 0.428 177.299 176.870 0.001 0.000 1.014 558 L CA 0.582 55.422 54.840 0.001 0.000 0.814 558 L CB 2.093 44.152 42.059 0.001 0.000 1.257 558 L HN 1.496 nan 8.230 nan 0.000 0.424 559 T N 2.913 117.468 114.554 0.001 0.000 2.933 559 T HA 0.697 5.047 4.350 0.000 0.000 0.305 559 T C -0.705 173.996 174.700 0.001 0.000 1.092 559 T CA -0.521 61.579 62.100 0.001 0.000 1.008 559 T CB 0.996 69.865 68.868 0.001 0.000 1.102 559 T HN 0.508 nan 8.240 nan 0.000 0.469 560 I N 2.684 123.254 120.570 0.001 0.000 2.410 560 I HA 0.352 4.522 4.170 0.000 0.000 0.286 560 I C -0.185 175.933 176.117 0.001 0.000 1.009 560 I CA -0.743 60.557 61.300 0.001 0.000 1.111 560 I CB 2.247 40.248 38.000 0.001 0.000 1.262 560 I HN 0.684 nan 8.210 nan 0.000 0.443 561 T N 7.127 121.682 114.554 0.001 0.000 2.743 561 T HA 0.327 4.677 4.350 0.000 0.000 0.292 561 T C -2.419 172.282 174.700 0.001 0.000 0.972 561 T CA -1.353 60.748 62.100 0.001 0.000 0.967 561 T CB 1.109 69.978 68.868 0.001 0.000 0.926 561 T HN 0.224 nan 8.240 nan 0.000 0.459 562 P HA 0.017 nan 4.420 nan 0.000 0.266 562 P C 0.636 177.937 177.300 0.001 0.000 1.186 562 P CA -0.035 63.066 63.100 0.001 0.000 0.767 562 P CB 0.420 32.121 31.700 0.002 0.000 0.820 563 A N 3.183 126.003 122.820 0.001 0.000 2.148 563 A HA -0.212 4.108 4.320 0.000 0.000 0.222 563 A C 1.216 178.801 177.584 0.001 0.000 1.161 563 A CA 1.662 53.700 52.037 0.001 0.000 0.662 563 A CB -0.855 18.145 19.000 0.001 0.000 0.799 563 A HN 0.569 nan 8.150 nan 0.000 0.466 564 N N -0.688 118.013 118.700 0.001 0.000 2.187 564 N HA 0.352 5.092 4.740 0.000 0.000 0.212 564 N C 0.533 176.044 175.510 0.001 0.000 1.152 564 N CA 0.963 54.014 53.050 0.001 0.000 0.872 564 N CB 0.736 39.224 38.487 0.001 0.000 1.025 564 N HN 0.633 nan 8.380 nan 0.000 0.514 565 G N -0.058 108.743 108.800 0.001 0.000 2.525 565 G HA2 0.111 4.071 3.960 0.000 0.000 0.685 565 G HA3 0.111 4.071 3.960 0.000 0.000 0.685 565 G C 0.211 175.112 174.900 0.002 0.000 1.285 565 G CA -0.401 44.700 45.100 0.001 0.000 0.849 565 G HN 0.142 nan 8.290 nan 0.000 0.653 566 A N 0.198 123.019 122.820 0.001 0.000 2.209 566 A HA 0.597 4.917 4.320 0.000 0.000 0.212 566 A C 2.398 179.983 177.584 0.002 0.000 1.158 566 A CA 2.201 54.239 52.037 0.002 0.000 0.742 566 A CB -0.854 18.147 19.000 0.001 0.000 0.790 566 A HN 2.990 nan 8.150 nan 0.000 0.472 567 G N -1.967 106.834 108.800 0.002 0.000 2.698 567 G HA2 0.147 4.108 3.960 0.000 0.000 0.233 567 G HA3 0.147 4.108 3.960 0.000 0.000 0.233 567 G C 0.862 175.763 174.900 0.002 0.000 1.352 567 G CA 0.192 45.293 45.100 0.002 0.000 0.879 567 G HN 1.457 nan 8.290 nan 0.000 0.567 568 A N -0.071 122.750 122.820 0.002 0.000 2.603 568 A HA 0.124 4.444 4.320 0.000 0.000 0.179 568 A C 1.868 179.453 177.584 0.002 0.000 1.156 568 A CA 2.192 54.230 52.037 0.002 0.000 0.871 568 A CB -0.797 18.205 19.000 0.002 0.000 0.884 568 A HN 1.810 nan 8.150 nan 0.000 0.553 569 N N 0.823 119.524 118.700 0.002 0.000 2.626 569 N HA -0.036 4.704 4.740 0.000 0.000 0.226 569 N C -0.249 175.262 175.510 0.002 0.000 1.376 569 N CA 0.606 53.657 53.050 0.002 0.000 0.894 569 N CB -0.775 37.713 38.487 0.002 0.000 1.218 569 N HN 0.416 nan 8.380 nan 0.000 0.492 570 N N -1.441 117.260 118.700 0.002 0.000 2.780 570 N HA -0.218 4.522 4.740 0.000 0.000 0.248 570 N C 0.470 175.981 175.510 0.002 0.000 1.102 570 N CA 0.696 53.747 53.050 0.002 0.000 0.697 570 N CB -1.307 37.181 38.487 0.002 0.000 1.028 570 N HN 0.485 nan 8.380 nan 0.000 0.554 571 A N 0.236 123.058 122.820 0.002 0.000 1.969 571 A HA -0.060 4.260 4.320 0.000 0.000 0.218 571 A C 1.799 179.385 177.584 0.002 0.000 1.169 571 A CA 1.203 53.242 52.037 0.003 0.000 0.635 571 A CB -0.023 18.979 19.000 0.003 0.000 0.810 571 A HN 0.384 nan 8.150 nan 0.000 0.445 572 N N 0.314 119.015 118.700 0.002 0.000 2.398 572 N HA -0.013 4.728 4.740 0.000 0.000 0.188 572 N C 0.500 176.012 175.510 0.002 0.000 1.122 572 N CA 0.976 54.028 53.050 0.002 0.000 0.866 572 N CB -0.198 38.290 38.487 0.002 0.000 0.970 572 N HN 0.604 nan 8.380 nan 0.000 0.462 573 T N -0.341 114.214 114.554 0.002 0.000 2.817 573 T HA 0.433 4.783 4.350 0.000 0.000 0.293 573 T C 0.137 174.839 174.700 0.002 0.000 0.964 573 T CA -0.891 61.210 62.100 0.002 0.000 1.085 573 T CB 0.888 69.757 68.868 0.002 0.000 0.921 573 T HN 0.064 nan 8.240 nan 0.000 0.502 574 I N 2.946 123.517 120.570 0.002 0.000 2.321 574 I HA 0.698 4.868 4.170 0.000 0.000 0.291 574 I C -0.354 175.764 176.117 0.002 0.000 0.998 574 I CA -0.190 61.111 61.300 0.002 0.000 1.227 574 I CB 1.030 39.032 38.000 0.002 0.000 1.368 574 I HN 0.959 nan 8.210 nan 0.000 0.466 575 S N 4.938 120.639 115.700 0.002 0.000 2.625 575 S HA 0.846 5.316 4.470 0.000 0.000 0.271 575 S C -1.227 173.374 174.600 0.001 0.000 1.161 575 S CA -0.825 57.376 58.200 0.001 0.000 0.820 575 S CB 1.703 64.904 63.200 0.001 0.000 1.137 575 S HN 0.594 nan 8.310 nan 0.000 0.470 576 V N 1.913 121.828 119.914 0.001 0.000 2.439 576 V HA 0.685 4.805 4.120 0.000 0.000 0.277 576 V C 0.005 176.099 176.094 0.001 0.000 1.008 576 V CA 0.166 62.466 62.300 0.001 0.000 0.846 576 V CB 0.573 32.396 31.823 0.001 0.000 1.031 576 V HN 1.284 nan 8.190 nan 0.000 0.441 577 T N 0.988 115.543 114.554 0.001 0.000 2.742 577 T HA 0.509 4.859 4.350 0.000 0.000 0.282 577 T C 0.746 175.446 174.700 0.001 0.000 1.025 577 T CA -0.499 61.602 62.100 0.001 0.000 1.020 577 T CB 1.898 70.767 68.868 0.001 0.000 1.317 577 T HN 0.421 nan 8.240 nan 0.000 0.538 578 K N -0.145 120.255 120.400 0.001 0.000 2.515 578 K HA 0.123 4.443 4.320 0.000 0.000 0.196 578 K C 0.436 177.037 176.600 0.001 0.000 1.038 578 K CA 1.005 57.293 56.287 0.001 0.000 0.967 578 K CB -0.329 32.172 32.500 0.001 0.000 0.780 578 K HN 0.427 nan 8.250 nan 0.000 0.483 579 D N 0.703 121.104 120.400 0.001 0.000 2.358 579 D HA 0.227 4.867 4.640 0.000 0.000 0.224 579 D C 0.658 176.959 176.300 0.002 0.000 1.123 579 D CA 0.691 54.692 54.000 0.001 0.000 0.833 579 D CB 0.436 41.237 40.800 0.001 0.000 0.946 579 D HN 0.385 nan 8.370 nan 0.000 0.505 580 G N 0.393 109.194 108.800 0.001 0.000 2.451 580 G HA2 -0.173 3.787 3.960 0.000 0.000 0.208 580 G HA3 -0.173 3.787 3.960 0.000 0.000 0.208 580 G C -0.745 174.156 174.900 0.002 0.000 1.248 580 G CA -0.736 44.364 45.100 0.002 0.000 0.989 580 G HN 0.161 nan 8.290 nan 0.000 0.559 581 I N 0.583 121.154 120.570 0.002 0.000 2.569 581 I HA 0.627 4.798 4.170 0.000 0.000 0.296 581 I C 0.048 176.166 176.117 0.002 0.000 1.028 581 I CA -0.767 60.534 61.300 0.002 0.000 1.082 581 I CB 2.124 40.125 38.000 0.002 0.000 1.264 581 I HN 0.658 nan 8.210 nan 0.000 0.429 582 S N 3.263 118.964 115.700 0.002 0.000 2.521 582 S HA 0.695 5.165 4.470 0.000 0.000 0.295 582 S C 0.183 174.785 174.600 0.002 0.000 1.098 582 S CA -0.286 57.915 58.200 0.002 0.000 0.999 582 S CB 1.848 65.049 63.200 0.002 0.000 1.034 582 S HN 0.727 nan 8.310 nan 0.000 0.483 583 A N 2.834 125.656 122.820 0.003 0.000 2.348 583 A HA 0.556 4.876 4.320 0.000 0.000 0.224 583 A C 1.399 178.985 177.584 0.003 0.000 1.227 583 A CA 0.281 52.320 52.037 0.003 0.000 0.885 583 A CB -0.902 18.100 19.000 0.003 0.000 0.933 583 A HN 2.029 nan 8.150 nan 0.000 0.506 584 G N -0.669 108.133 108.800 0.003 0.000 2.356 584 G HA2 0.113 4.073 3.960 0.000 0.000 0.296 584 G HA3 0.113 4.073 3.960 0.000 0.000 0.296 584 G C 1.429 176.331 174.900 0.003 0.000 1.022 584 G CA 0.874 45.976 45.100 0.003 0.000 0.961 584 G HN 2.052 nan 8.290 nan 0.000 0.510 585 G N -2.226 106.576 108.800 0.003 0.000 2.162 585 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 585 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 585 G C 0.510 175.412 174.900 0.003 0.000 0.976 585 G CA 1.369 46.471 45.100 0.003 0.000 0.655 585 G HN 0.984 nan 8.290 nan 0.000 0.533 586 Q N -0.205 119.597 119.800 0.003 0.000 2.448 586 Q HA 0.745 5.085 4.340 0.000 0.000 0.192 586 Q C 0.626 176.628 176.000 0.003 0.000 1.001 586 Q CA 0.184 55.989 55.803 0.003 0.000 1.018 586 Q CB 1.405 30.144 28.738 0.003 0.000 1.290 586 Q HN 0.777 nan 8.270 nan 0.000 0.517 587 S N -1.304 114.398 115.700 0.003 0.000 2.677 587 S HA 0.644 5.114 4.470 0.000 0.000 0.304 587 S C -0.496 174.106 174.600 0.003 0.000 1.108 587 S CA -0.796 57.406 58.200 0.004 0.000 0.944 587 S CB 1.280 64.483 63.200 0.004 0.000 1.127 587 S HN 0.242 nan 8.310 nan 0.000 0.511 588 V N 2.255 122.171 119.914 0.003 0.000 2.333 588 V HA 0.409 4.529 4.120 0.000 0.000 0.274 588 V C 0.107 176.203 176.094 0.003 0.000 1.028 588 V CA -0.428 61.874 62.300 0.003 0.000 0.851 588 V CB 0.356 32.181 31.823 0.003 0.000 1.000 588 V HN 0.805 nan 8.190 nan 0.000 0.456 589 K N 3.069 123.471 120.400 0.002 0.000 2.245 589 K HA 0.495 4.815 4.320 0.000 0.000 0.234 589 K C 0.240 176.841 176.600 0.002 0.000 1.021 589 K CA -0.956 55.332 56.287 0.002 0.000 0.898 589 K CB 0.673 33.175 32.500 0.002 0.000 1.163 589 K HN 0.570 nan 8.250 nan 0.000 0.459 590 N N 0.063 118.764 118.700 0.002 0.000 2.725 590 N HA -0.171 4.569 4.740 0.000 0.000 0.251 590 N C -1.071 174.439 175.510 0.001 0.000 1.031 590 N CA 0.628 53.679 53.050 0.001 0.000 0.720 590 N CB -1.097 37.391 38.487 0.001 0.000 0.930 590 N HN 0.332 nan 8.380 nan 0.000 0.543 591 V N -0.404 119.510 119.914 0.001 0.000 2.735 591 V HA 0.803 4.923 4.120 0.000 0.000 0.310 591 V C -0.318 175.776 176.094 0.000 0.000 1.061 591 V CA -0.650 61.651 62.300 0.001 0.000 0.913 591 V CB 2.371 34.195 31.823 0.001 0.000 1.005 591 V HN 0.137 nan 8.190 nan 0.000 0.428 592 V N 3.284 123.198 119.914 -0.001 0.000 2.962 592 V HA 0.712 4.832 4.120 0.000 0.000 0.313 592 V C 0.648 176.741 176.094 -0.002 0.000 1.099 592 V CA 0.341 62.640 62.300 -0.002 0.000 0.971 592 V CB 1.479 33.300 31.823 -0.002 0.000 1.028 592 V HN 1.092 nan 8.190 nan 0.000 0.430 593 S N 1.107 116.804 115.700 -0.004 0.000 2.458 593 S HA 0.391 4.861 4.470 0.000 0.000 0.223 593 S C 1.621 176.217 174.600 -0.007 0.000 1.019 593 S CA 1.088 59.285 58.200 -0.005 0.000 0.937 593 S CB 0.271 63.468 63.200 -0.005 0.000 0.788 593 S HN 2.743 nan 8.310 nan 0.000 0.511 594 G N 0.751 109.546 108.800 -0.008 0.000 2.201 594 G HA2 -0.169 3.791 3.960 0.000 0.000 0.212 594 G HA3 -0.169 3.791 3.960 0.000 0.000 0.212 594 G C -0.067 174.825 174.900 -0.014 0.000 0.994 594 G CA -0.080 45.015 45.100 -0.009 0.000 0.644 594 G HN 0.487 nan 8.290 nan 0.000 0.508 595 L N 1.247 122.459 121.223 -0.020 0.000 2.455 595 L HA 0.368 4.708 4.340 0.000 0.000 0.272 595 L C 1.012 177.856 176.870 -0.043 0.000 1.174 595 L CA 0.172 54.990 54.840 -0.036 0.000 0.869 595 L CB 0.671 42.706 42.059 -0.039 0.000 1.130 595 L HN 0.119 nan 8.230 nan 0.000 0.474 596 K N 2.661 123.024 120.400 -0.061 0.000 2.177 596 K HA 0.474 4.794 4.320 0.000 0.000 0.238 596 K C -0.635 175.884 176.600 -0.135 0.000 1.015 596 K CA -1.064 55.186 56.287 -0.062 0.000 0.922 596 K CB 1.020 33.511 32.500 -0.016 0.000 1.127 596 K HN 0.256 nan 8.250 nan 0.000 0.469 597 K N 0.946 121.280 120.400 -0.109 0.000 2.156 597 K HA 0.330 4.650 4.320 0.000 0.000 0.250 597 K C -0.374 176.141 176.600 -0.141 0.000 0.955 597 K CA -0.564 55.651 56.287 -0.121 0.000 0.855 597 K CB 0.586 33.072 32.500 -0.025 0.000 1.101 597 K HN 0.395 nan 8.250 nan 0.000 0.434 598 F N 0.453 120.380 119.950 -0.038 0.000 2.578 598 F HA 0.163 4.691 4.527 0.000 0.000 0.376 598 F C 1.691 177.435 175.800 -0.093 0.000 1.085 598 F CA 1.690 59.626 58.000 -0.106 0.000 1.260 598 F CB 0.457 39.421 39.000 -0.059 0.000 1.095 598 F HN 0.843 nan 8.300 nan 0.000 0.573 599 G N 1.700 110.528 108.800 0.048 0.000 2.201 599 G HA2 -0.248 3.712 3.960 0.000 0.000 0.212 599 G HA3 -0.248 3.712 3.960 0.000 0.000 0.212 599 G C -0.071 174.837 174.900 0.012 0.000 0.994 599 G CA -0.247 44.863 45.100 0.017 0.000 0.644 599 G HN 0.638 nan 8.290 nan 0.000 0.508 600 D N 1.200 121.605 120.400 0.010 0.000 2.450 600 D HA 0.435 5.075 4.640 0.000 0.000 0.247 600 D C 1.687 178.038 176.300 0.085 0.000 1.162 600 D CA 0.627 54.652 54.000 0.042 0.000 0.879 600 D CB 1.145 41.972 40.800 0.044 0.000 1.163 600 D HN 0.445 nan 8.370 nan 0.000 0.472 601 A N 4.556 127.419 122.820 0.071 0.000 2.070 601 A HA -0.196 4.124 4.320 0.000 0.000 0.220 601 A C 1.630 179.276 177.584 0.104 0.000 1.159 601 A CA 0.879 52.966 52.037 0.083 0.000 0.656 601 A CB -0.171 18.861 19.000 0.053 0.000 0.800 601 A HN 0.594 nan 8.150 nan 0.000 0.453 602 N N -1.187 117.572 118.700 0.099 0.000 2.521 602 N HA 0.093 4.833 4.740 0.000 0.000 0.188 602 N C -0.079 175.500 175.510 0.114 0.000 1.146 602 N CA -0.058 53.041 53.050 0.082 0.000 0.893 602 N CB -0.419 38.099 38.487 0.052 0.000 0.975 602 N HN 0.497 nan 8.380 nan 0.000 0.451 603 F N 1.301 121.254 119.950 0.004 0.000 2.529 603 F HA 0.071 4.598 4.527 -0.000 0.000 0.365 603 F C 0.479 176.285 175.800 0.009 0.000 1.102 603 F CA -0.657 57.347 58.000 0.007 0.000 1.271 603 F CB 0.484 39.498 39.000 0.024 0.000 1.120 603 F HN -0.067 nan 8.300 nan 0.000 0.579 604 D N 8.087 128.159 120.400 -0.548 0.000 2.412 604 D HA 0.303 4.943 4.640 0.000 0.000 0.224 604 D C -1.976 174.017 176.300 -0.512 0.000 1.093 604 D CA -2.488 51.288 54.000 -0.372 0.000 0.850 604 D CB 1.602 42.232 40.800 -0.284 0.000 1.046 604 D HN 0.218 nan 8.370 nan 0.000 0.507 605 P HA -0.024 nan 4.420 nan 0.000 0.223 605 P C 1.369 178.645 177.300 -0.040 0.000 1.151 605 P CA 0.669 63.773 63.100 0.007 0.000 0.787 605 P CB 0.277 32.044 31.700 0.111 0.000 0.788 606 L N -1.112 120.065 121.223 -0.077 0.000 2.395 606 L HA 0.021 4.362 4.340 0.000 0.000 0.218 606 L C 1.699 178.527 176.870 -0.070 0.000 1.130 606 L CA 1.557 56.365 54.840 -0.054 0.000 0.826 606 L CB -1.147 40.885 42.059 -0.045 0.000 0.941 606 L HN 0.106 nan 8.230 nan 0.000 0.451 607 T N -5.125 109.354 114.554 -0.126 0.000 3.134 607 T HA 0.122 4.472 4.350 0.000 0.000 0.260 607 T C 0.594 175.231 174.700 -0.105 0.000 1.027 607 T CA -0.289 61.743 62.100 -0.112 0.000 0.913 607 T CB 0.321 69.109 68.868 -0.133 0.000 1.046 607 T HN 0.057 nan 8.240 nan 0.000 0.553 608 S N 2.024 117.672 115.700 -0.086 0.000 2.617 608 S HA 0.597 5.067 4.470 0.000 0.000 0.283 608 S C 0.460 175.094 174.600 0.057 0.000 1.189 608 S CA -0.552 57.656 58.200 0.013 0.000 1.036 608 S CB 1.045 64.334 63.200 0.149 0.000 1.014 608 S HN 0.684 nan 8.310 nan 0.000 0.522 609 S N 3.063 118.811 115.700 0.080 0.000 2.603 609 S HA 0.521 4.991 4.470 0.000 0.000 0.268 609 S C 1.411 176.047 174.600 0.060 0.000 1.317 609 S CA -0.252 57.981 58.200 0.055 0.000 1.012 609 S CB 0.865 64.095 63.200 0.050 0.000 0.926 609 S HN 1.059 nan 8.310 nan 0.000 0.539 610 A N 0.963 123.801 122.820 0.030 0.000 1.933 610 A HA -0.110 4.210 4.320 0.000 0.000 0.218 610 A C 1.787 179.366 177.584 -0.008 0.000 1.175 610 A CA 2.017 54.064 52.037 0.016 0.000 0.628 610 A CB -1.435 17.566 19.000 0.002 0.000 0.814 610 A HN 1.030 nan 8.150 nan 0.000 0.444 611 D N -0.717 119.672 120.400 -0.017 0.000 2.097 611 D HA -0.178 4.462 4.640 0.000 0.000 0.195 611 D C 1.939 178.180 176.300 -0.098 0.000 0.989 611 D CA 1.496 55.455 54.000 -0.068 0.000 0.827 611 D CB -0.232 40.538 40.800 -0.050 0.000 0.966 611 D HN 0.548 nan 8.370 nan 0.000 0.456 612 N N -0.566 118.143 118.700 0.016 0.000 2.120 612 N HA -0.155 4.585 4.740 0.000 0.000 0.188 612 N C 1.868 177.411 175.510 0.055 0.000 1.024 612 N CA 0.516 53.634 53.050 0.114 0.000 0.852 612 N CB -0.071 38.583 38.487 0.279 0.000 1.003 612 N HN 0.159 nan 8.380 nan 0.000 0.424 613 L N 1.483 122.769 121.223 0.106 0.000 2.046 613 L HA -0.102 4.238 4.340 0.000 0.000 0.208 613 L C 2.190 179.021 176.870 -0.066 0.000 1.077 613 L CA 1.719 56.617 54.840 0.097 0.000 0.747 613 L CB -1.149 40.996 42.059 0.143 0.000 0.896 613 L HN 0.111 nan 8.230 nan 0.000 0.432 614 T N -0.547 113.939 114.554 -0.114 0.000 2.708 614 T HA -0.197 4.153 4.350 0.000 0.000 0.266 614 T C 1.890 176.404 174.700 -0.310 0.000 1.037 614 T CA 1.670 63.668 62.100 -0.170 0.000 1.146 614 T CB -0.128 68.640 68.868 -0.167 0.000 0.865 614 T HN 0.337 nan 8.240 nan 0.000 0.435 615 K N 0.712 120.786 120.400 -0.543 0.000 2.097 615 K HA -0.126 4.194 4.320 0.000 0.000 0.205 615 K C 2.523 178.737 176.600 -0.645 0.000 1.050 615 K CA 1.097 56.791 56.287 -0.987 0.000 0.938 615 K CB -0.170 31.265 32.500 -1.776 0.000 0.718 615 K HN 0.175 nan 8.250 nan 0.000 0.442 616 Q N 1.538 121.093 119.800 -0.408 0.000 2.112 616 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 616 Q C 0.798 176.695 176.000 -0.171 0.000 0.987 616 Q CA 1.719 57.358 55.803 -0.273 0.000 0.858 616 Q CB 0.000 28.357 28.738 -0.634 0.000 0.905 616 Q HN 0.190 nan 8.270 nan 0.000 0.420 617 N N 0.536 119.152 118.700 -0.141 0.000 2.234 617 N HA 0.052 4.792 4.740 0.000 0.000 0.227 617 N C -1.115 174.362 175.510 -0.054 0.000 1.151 617 N CA 0.054 53.062 53.050 -0.070 0.000 0.865 617 N CB 0.463 38.926 38.487 -0.040 0.000 1.066 617 N HN 0.220 nan 8.380 nan 0.000 0.515 618 D N 1.585 121.944 120.400 -0.068 0.000 2.313 618 D HA 0.008 4.648 4.640 0.000 0.000 0.239 618 D C 0.876 177.169 176.300 -0.011 0.000 1.142 618 D CA -0.310 53.675 54.000 -0.026 0.000 0.847 618 D CB 1.134 41.954 40.800 0.033 0.000 1.082 618 D HN 0.129 nan 8.370 nan 0.000 0.480 619 D N 3.246 123.631 120.400 -0.025 0.000 2.311 619 D HA -0.196 4.444 4.640 0.000 0.000 0.212 619 D C 1.360 177.624 176.300 -0.059 0.000 0.972 619 D CA 0.756 54.749 54.000 -0.013 0.000 0.887 619 D CB -0.116 40.696 40.800 0.020 0.000 0.915 619 D HN 0.333 nan 8.370 nan 0.000 0.497 620 A N -0.314 122.380 122.820 -0.211 0.000 1.969 620 A HA -0.118 4.202 4.320 0.000 0.000 0.218 620 A C 1.538 178.822 177.584 -0.499 0.000 1.169 620 A CA 0.825 52.569 52.037 -0.487 0.000 0.635 620 A CB -0.830 17.576 19.000 -0.990 0.000 0.810 620 A HN 0.332 nan 8.150 nan 0.000 0.445 621 Y N -0.575 119.598 120.300 -0.213 0.000 2.462 621 Y HA 0.195 4.745 4.550 0.000 0.000 0.261 621 Y C 0.919 176.798 175.900 -0.035 0.000 1.146 621 Y CA 0.025 58.016 58.100 -0.183 0.000 1.283 621 Y CB 0.034 38.227 38.460 -0.445 0.000 1.090 621 Y HN 0.151 nan 8.280 nan 0.000 0.526 622 K N 0.852 121.290 120.400 0.063 0.000 2.473 622 K HA 0.093 4.413 4.320 0.000 0.000 0.277 622 K C 1.189 177.838 176.600 0.081 0.000 1.052 622 K CA 1.330 57.665 56.287 0.080 0.000 1.114 622 K CB -0.360 32.159 32.500 0.031 0.000 0.869 622 K HN 0.545 nan 8.250 nan 0.000 0.481 623 G N 3.260 112.128 108.800 0.112 0.000 2.195 623 G HA2 -0.261 3.700 3.960 0.000 0.000 0.246 623 G HA3 -0.261 3.700 3.960 0.000 0.000 0.246 623 G C 0.078 175.035 174.900 0.094 0.000 0.984 623 G CA 0.092 45.236 45.100 0.074 0.000 0.633 623 G HN 0.525 nan 8.290 nan 0.000 0.525 624 L N 1.902 123.240 121.223 0.191 0.000 2.417 624 L HA 0.395 4.735 4.340 0.000 0.000 0.268 624 L C 1.065 178.017 176.870 0.136 0.000 1.158 624 L CA -0.349 54.620 54.840 0.214 0.000 0.819 624 L CB 0.730 43.002 42.059 0.356 0.000 1.112 624 L HN 0.105 nan 8.230 nan 0.000 0.458 625 T N 1.790 116.376 114.554 0.053 0.000 2.902 625 T HA -0.026 4.324 4.350 0.000 0.000 0.301 625 T C 0.400 174.964 174.700 -0.227 0.000 1.012 625 T CA -0.119 61.938 62.100 -0.071 0.000 1.151 625 T CB -0.011 68.845 68.868 -0.021 0.000 0.946 625 T HN 0.400 nan 8.240 nan 0.000 0.542 626 N N 3.670 122.048 118.700 -0.537 0.000 2.602 626 N HA 0.133 4.874 4.740 0.000 0.000 0.238 626 N C 0.698 176.026 175.510 -0.303 0.000 1.084 626 N CA -0.402 52.121 53.050 -0.877 0.000 0.952 626 N CB -0.101 37.640 38.487 -1.243 0.000 1.244 626 N HN 0.558 nan 8.380 nan 0.000 0.512 627 L N 0.899 122.051 121.223 -0.118 0.000 2.610 627 L HA 0.103 4.443 4.340 0.000 0.000 0.232 627 L C 0.186 177.056 176.870 -0.000 0.000 1.149 627 L CA 0.527 55.349 54.840 -0.031 0.000 0.872 627 L CB 0.096 42.167 42.059 0.020 0.000 0.992 627 L HN 0.327 nan 8.230 nan 0.000 0.447 628 D N -0.512 119.896 120.400 0.013 0.000 2.501 628 D HA 0.024 4.664 4.640 0.000 0.000 0.224 628 D C 0.490 176.832 176.300 0.071 0.000 1.202 628 D CA 0.013 54.047 54.000 0.056 0.000 0.829 628 D CB 0.436 41.296 40.800 0.101 0.000 1.023 628 D HN 0.283 nan 8.370 nan 0.000 0.499 629 E N 1.878 122.111 120.200 0.055 0.000 2.465 629 E HA -0.037 4.313 4.350 0.000 0.000 0.260 629 E C -0.186 176.434 176.600 0.033 0.000 0.980 629 E CA 0.237 56.694 56.400 0.096 0.000 0.927 629 E CB 0.532 30.284 29.700 0.088 0.000 0.934 629 E HN -0.244 nan 8.360 nan 0.000 0.459 630 K N 2.619 123.025 120.400 0.010 0.000 2.156 630 K HA 0.377 4.697 4.320 0.000 0.000 0.254 630 K C 0.156 176.720 176.600 -0.060 0.000 0.950 630 K CA -0.602 55.674 56.287 -0.018 0.000 0.849 630 K CB 1.912 34.407 32.500 -0.008 0.000 1.100 630 K HN 0.686 nan 8.250 nan 0.000 0.434 631 G N 0.110 108.881 108.800 -0.047 0.000 2.535 631 G HA2 0.057 4.017 3.960 0.000 0.000 0.282 631 G HA3 0.057 4.017 3.960 0.000 0.000 0.282 631 G C 0.746 175.609 174.900 -0.063 0.000 1.350 631 G CA -0.256 44.809 45.100 -0.058 0.000 1.039 631 G HN 0.475 nan 8.290 nan 0.000 0.509 632 T N -0.104 114.416 114.554 -0.058 0.000 2.803 632 T HA -0.166 4.184 4.350 0.000 0.000 0.269 632 T C 1.887 176.563 174.700 -0.039 0.000 1.052 632 T CA 1.564 63.633 62.100 -0.052 0.000 1.136 632 T CB -0.223 68.619 68.868 -0.042 0.000 0.864 632 T HN 0.629 nan 8.240 nan 0.000 0.467 633 D N 1.111 121.492 120.400 -0.032 0.000 2.228 633 D HA -0.187 4.453 4.640 0.000 0.000 0.203 633 D C 1.314 177.600 176.300 -0.023 0.000 0.988 633 D CA 1.098 55.084 54.000 -0.023 0.000 0.864 633 D CB -0.095 40.693 40.800 -0.019 0.000 0.928 633 D HN 0.377 nan 8.370 nan 0.000 0.469 634 K N -1.787 118.596 120.400 -0.029 0.000 3.547 634 K HA -0.251 4.069 4.320 0.000 0.000 0.309 634 K C 0.987 177.579 176.600 -0.013 0.000 1.324 634 K CA 1.499 57.771 56.287 -0.026 0.000 0.988 634 K CB -0.799 31.688 32.500 -0.022 0.000 1.261 634 K HN 0.363 nan 8.250 nan 0.000 0.444 635 Q N -1.805 117.988 119.800 -0.012 0.000 2.181 635 Q HA 0.096 4.436 4.340 0.000 0.000 0.244 635 Q C -0.466 175.531 176.000 -0.004 0.000 0.745 635 Q CA 0.018 55.818 55.803 -0.005 0.000 0.934 635 Q CB 1.199 29.935 28.738 -0.004 0.000 1.220 635 Q HN 0.066 nan 8.270 nan 0.000 0.478 636 T N 4.375 118.923 114.554 -0.009 0.000 2.761 636 T HA 0.259 4.609 4.350 0.000 0.000 0.296 636 T C -2.566 172.128 174.700 -0.009 0.000 0.934 636 T CA -1.075 61.020 62.100 -0.008 0.000 1.091 636 T CB 0.875 69.736 68.868 -0.011 0.000 0.896 636 T HN -0.099 nan 8.240 nan 0.000 0.515 637 P HA 0.079 nan 4.420 nan 0.000 0.267 637 P C 0.930 178.225 177.300 -0.007 0.000 1.205 637 P CA -0.166 62.933 63.100 -0.001 0.000 0.765 637 P CB 0.559 32.261 31.700 0.003 0.000 0.828 638 V N 3.469 123.377 119.914 -0.011 0.000 2.490 638 V HA -0.114 4.006 4.120 0.000 0.000 0.250 638 V C 0.985 177.072 176.094 -0.011 0.000 1.061 638 V CA 1.515 63.806 62.300 -0.015 0.000 1.064 638 V CB -0.114 31.697 31.823 -0.020 0.000 0.670 638 V HN 0.320 nan 8.190 nan 0.000 0.461 639 V N 0.161 120.070 119.914 -0.008 0.000 2.444 639 V HA 0.735 4.856 4.120 0.000 0.000 0.294 639 V C 0.216 176.308 176.094 -0.003 0.000 1.022 639 V CA -0.771 61.525 62.300 -0.007 0.000 0.850 639 V CB 1.169 32.986 31.823 -0.009 0.000 0.992 639 V HN 0.263 nan 8.190 nan 0.000 0.426 640 A N 2.850 125.668 122.820 -0.003 0.000 2.366 640 A HA 0.331 4.651 4.320 0.000 0.000 0.249 640 A C 1.025 178.610 177.584 0.001 0.000 1.084 640 A CA -0.144 51.892 52.037 -0.001 0.000 0.794 640 A CB 0.103 19.102 19.000 -0.001 0.000 1.034 640 A HN 0.867 nan 8.150 nan 0.000 0.491 641 D N 0.412 120.814 120.400 0.003 0.000 2.123 641 D HA -0.096 4.544 4.640 0.000 0.000 0.196 641 D C 0.211 176.514 176.300 0.004 0.000 0.992 641 D CA 1.506 55.509 54.000 0.005 0.000 0.833 641 D CB -0.109 40.694 40.800 0.006 0.000 0.954 641 D HN 0.507 nan 8.370 nan 0.000 0.455 642 N N 0.689 119.390 118.700 0.003 0.000 3.254 642 N HA 0.092 4.832 4.740 0.000 0.000 0.308 642 N C -0.919 174.592 175.510 0.002 0.000 1.281 642 N CA 0.288 53.340 53.050 0.003 0.000 1.212 642 N CB 0.317 38.805 38.487 0.002 0.000 1.478 642 N HN -0.041 nan 8.380 nan 0.000 0.548 643 T N -0.403 114.152 114.554 0.002 0.000 2.916 643 T HA 0.521 4.871 4.350 0.000 0.000 0.298 643 T C -0.001 174.700 174.700 0.002 0.000 1.031 643 T CA -0.745 61.356 62.100 0.001 0.000 0.993 643 T CB 2.103 70.971 68.868 -0.000 0.000 1.045 643 T HN 0.280 nan 8.240 nan 0.000 0.454 644 A N 2.237 125.058 122.820 0.002 0.000 2.520 644 A HA 0.615 4.935 4.320 0.000 0.000 0.245 644 A C 0.686 178.272 177.584 0.003 0.000 1.072 644 A CA -0.318 51.721 52.037 0.003 0.000 0.761 644 A CB -0.253 18.749 19.000 0.003 0.000 1.004 644 A HN 1.090 nan 8.150 nan 0.000 0.499 645 A N 2.615 125.438 122.820 0.005 0.000 2.304 645 A HA 0.715 5.035 4.320 0.000 0.000 0.301 645 A C 0.707 178.294 177.584 0.005 0.000 1.132 645 A CA 0.241 52.281 52.037 0.005 0.000 0.819 645 A CB 0.291 19.296 19.000 0.008 0.000 1.094 645 A HN 1.562 nan 8.150 nan 0.000 0.492 646 T N -1.636 112.921 114.554 0.004 0.000 2.949 646 T HA 0.451 4.801 4.350 0.000 0.000 0.287 646 T C 0.916 175.620 174.700 0.007 0.000 1.034 646 T CA -0.152 61.951 62.100 0.005 0.000 1.018 646 T CB 0.932 69.802 68.868 0.003 0.000 1.135 646 T HN 0.397 nan 8.240 nan 0.000 0.532 647 V N 1.490 121.409 119.914 0.007 0.000 2.407 647 V HA 0.015 4.136 4.120 0.000 0.000 0.248 647 V C 2.876 178.975 176.094 0.008 0.000 1.055 647 V CA 2.343 64.649 62.300 0.009 0.000 1.049 647 V CB -1.432 30.395 31.823 0.008 0.000 0.662 647 V HN 1.106 nan 8.190 nan 0.000 0.455 648 G N -0.136 108.667 108.800 0.005 0.000 2.422 648 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 648 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 648 G C 1.203 176.105 174.900 0.004 0.000 1.146 648 G CA 1.018 46.120 45.100 0.004 0.000 0.769 648 G HN 0.525 nan 8.290 nan 0.000 0.547 649 D N 0.587 120.989 120.400 0.003 0.000 2.149 649 D HA -0.038 4.603 4.640 0.000 0.000 0.201 649 D C 2.654 178.962 176.300 0.013 0.000 0.972 649 D CA 0.341 54.342 54.000 0.003 0.000 0.835 649 D CB -0.252 40.549 40.800 0.001 0.000 0.966 649 D HN 0.302 nan 8.370 nan 0.000 0.476 650 L N 0.375 121.608 121.223 0.016 0.000 2.131 650 L HA -0.079 4.262 4.340 0.000 0.000 0.210 650 L C 2.427 179.312 176.870 0.025 0.000 1.092 650 L CA 0.909 55.763 54.840 0.024 0.000 0.759 650 L CB -0.328 41.744 42.059 0.022 0.000 0.903 650 L HN -0.059 nan 8.230 nan 0.000 0.435 651 R N 0.007 120.518 120.500 0.018 0.000 2.189 651 R HA -0.067 4.273 4.340 0.000 0.000 0.223 651 R C 2.046 178.357 176.300 0.018 0.000 1.092 651 R CA 0.980 57.089 56.100 0.016 0.000 0.989 651 R CB -0.291 30.014 30.300 0.010 0.000 0.876 651 R HN 0.384 nan 8.270 nan 0.000 0.457 652 G N -0.167 108.646 108.800 0.022 0.000 3.088 652 G HA2 0.056 4.016 3.960 0.000 0.000 0.217 652 G HA3 0.056 4.016 3.960 0.000 0.000 0.217 652 G C 0.053 174.985 174.900 0.053 0.000 1.159 652 G CA -0.351 44.767 45.100 0.031 0.000 0.760 652 G HN -0.047 nan 8.290 nan 0.000 0.550 653 L N 1.490 122.747 121.223 0.056 0.000 2.453 653 L HA 0.612 4.952 4.340 0.000 0.000 0.272 653 L C 0.743 177.670 176.870 0.094 0.000 1.182 653 L CA 0.199 55.089 54.840 0.084 0.000 0.858 653 L CB 0.658 42.765 42.059 0.080 0.000 1.120 653 L HN 0.172 nan 8.230 nan 0.000 0.474 654 G N 2.939 111.821 108.800 0.136 0.000 2.387 654 G HA2 0.406 4.366 3.960 0.000 0.000 0.294 654 G HA3 0.406 4.366 3.960 0.000 0.000 0.294 654 G C -1.963 173.060 174.900 0.206 0.000 1.509 654 G CA -0.781 44.394 45.100 0.124 0.000 0.806 654 G HN 0.609 nan 8.290 nan 0.000 0.546 655 W N 0.195 121.514 121.300 0.031 0.000 2.736 655 W HA 0.782 5.442 4.660 0.000 0.000 0.355 655 W C -1.155 175.339 176.519 -0.041 0.000 1.102 655 W CA -1.508 55.851 57.345 0.024 0.000 1.164 655 W CB 1.037 30.523 29.460 0.042 0.000 1.422 655 W HN 0.409 nan 8.180 nan 0.000 0.572 656 V N 3.832 123.791 119.914 0.075 0.000 2.394 656 V HA 0.305 4.425 4.120 0.000 0.000 0.282 656 V C 0.136 176.227 176.094 -0.006 0.000 1.031 656 V CA -0.783 61.407 62.300 -0.182 0.000 0.881 656 V CB 1.282 32.868 31.823 -0.395 0.000 0.982 656 V HN 0.534 nan 8.190 nan 0.000 0.451 657 I N 5.186 125.631 120.570 -0.208 0.000 2.437 657 I HA 0.733 4.903 4.170 0.000 0.000 0.298 657 I C 0.123 176.240 176.117 0.001 0.000 0.984 657 I CA 0.313 61.616 61.300 0.005 0.000 1.214 657 I CB 1.710 39.639 38.000 -0.118 0.000 1.365 657 I HN 0.849 nan 8.210 nan 0.000 0.469 658 S N 5.617 121.398 115.700 0.136 0.000 2.625 658 S HA 0.954 5.424 4.470 0.000 0.000 0.271 658 S C -1.113 173.626 174.600 0.232 0.000 1.161 658 S CA -0.590 57.693 58.200 0.138 0.000 0.820 658 S CB 1.850 65.095 63.200 0.075 0.000 1.137 658 S HN 1.015 nan 8.310 nan 0.000 0.470 659 A N 0.375 123.347 122.820 0.254 0.000 2.574 659 A HA 0.670 4.990 4.320 0.000 0.000 0.297 659 A C -0.121 177.551 177.584 0.147 0.000 1.062 659 A CA -0.682 51.471 52.037 0.194 0.000 0.686 659 A CB 0.919 20.032 19.000 0.188 0.000 1.285 659 A HN 0.751 nan 8.150 nan 0.000 0.403 660 D N 0.572 121.030 120.400 0.096 0.000 2.218 660 D HA -0.040 4.600 4.640 0.000 0.000 0.204 660 D C 0.195 176.536 176.300 0.068 0.000 0.976 660 D CA 1.502 55.545 54.000 0.072 0.000 0.853 660 D CB 0.247 41.077 40.800 0.049 0.000 0.939 660 D HN 0.518 nan 8.370 nan 0.000 0.481 661 K N -0.356 120.083 120.400 0.065 0.000 2.395 661 K HA 0.444 4.764 4.320 0.000 0.000 0.247 661 K C -0.666 175.955 176.600 0.035 0.000 0.973 661 K CA -0.566 55.747 56.287 0.043 0.000 0.828 661 K CB 2.373 34.884 32.500 0.019 0.000 1.272 661 K HN -0.283 nan 8.250 nan 0.000 0.439 662 T N 1.432 115.994 114.554 0.014 0.000 2.794 662 T HA 0.197 4.547 4.350 0.000 0.000 0.280 662 T C -0.483 174.177 174.700 -0.066 0.000 0.987 662 T CA -0.629 61.454 62.100 -0.027 0.000 0.993 662 T CB 1.129 70.007 68.868 0.017 0.000 0.939 662 T HN 0.447 nan 8.240 nan 0.000 0.449 663 T N 2.885 117.363 114.554 -0.127 0.000 2.831 663 T HA 0.356 4.706 4.350 0.000 0.000 0.291 663 T C 1.511 176.170 174.700 -0.068 0.000 0.981 663 T CA 0.767 62.807 62.100 -0.100 0.000 1.174 663 T CB 0.047 68.834 68.868 -0.134 0.000 0.929 663 T HN 1.019 nan 8.240 nan 0.000 0.532 664 G N 2.312 111.085 108.800 -0.044 0.000 2.155 664 G HA2 -0.101 3.859 3.960 0.000 0.000 0.257 664 G HA3 -0.101 3.859 3.960 0.000 0.000 0.257 664 G C 0.404 175.289 174.900 -0.025 0.000 0.983 664 G CA 0.102 45.183 45.100 -0.032 0.000 0.676 664 G HN 1.173 nan 8.290 nan 0.000 0.528 665 G N -1.639 107.147 108.800 -0.023 0.000 3.243 665 G HA2 0.780 4.740 3.960 0.000 0.000 0.248 665 G HA3 0.780 4.740 3.960 0.000 0.000 0.248 665 G C 0.575 175.471 174.900 -0.006 0.000 1.267 665 G CA 0.644 45.736 45.100 -0.013 0.000 0.906 665 G HN 1.446 nan 8.290 nan 0.000 0.592 666 S N -1.443 114.257 115.700 -0.001 0.000 3.009 666 S HA 0.350 4.820 4.470 0.000 0.000 0.254 666 S C 0.357 174.963 174.600 0.010 0.000 1.004 666 S CA 0.600 58.802 58.200 0.004 0.000 1.119 666 S CB -0.093 63.109 63.200 0.002 0.000 1.075 666 S HN 1.160 nan 8.310 nan 0.000 0.618 667 T N -0.436 114.126 114.554 0.014 0.000 2.910 667 T HA 0.653 5.003 4.350 0.000 0.000 0.287 667 T C -0.401 174.322 174.700 0.039 0.000 1.050 667 T CA -0.887 61.224 62.100 0.020 0.000 1.011 667 T CB 1.464 70.337 68.868 0.007 0.000 1.195 667 T HN 0.420 nan 8.240 nan 0.000 0.540 668 E N 0.096 120.325 120.200 0.047 0.000 2.392 668 E HA 0.344 4.694 4.350 0.000 0.000 0.256 668 E C -1.277 175.376 176.600 0.089 0.000 1.145 668 E CA -0.906 55.542 56.400 0.081 0.000 0.929 668 E CB 0.486 30.241 29.700 0.091 0.000 0.998 668 E HN 0.665 nan 8.360 nan 0.000 0.442 669 Y N 1.271 121.557 120.300 -0.024 0.000 2.485 669 Y HA 0.389 4.939 4.550 0.000 0.000 0.345 669 Y C -0.883 175.004 175.900 -0.021 0.000 0.998 669 Y CA -0.544 57.502 58.100 -0.091 0.000 1.059 669 Y CB 1.542 39.962 38.460 -0.067 0.000 1.234 669 Y HN 0.742 nan 8.280 nan 0.000 0.461 670 H N 3.036 121.480 119.070 -1.043 0.000 3.094 670 H HA 0.481 5.037 4.556 0.000 0.000 0.335 670 H C -2.243 172.549 175.328 -0.893 0.000 1.254 670 H CA -0.948 54.579 56.048 -0.868 0.000 1.240 670 H CB 2.091 31.607 29.762 -0.409 0.000 1.936 670 H HN 0.685 nan 8.280 nan 0.000 0.536 671 D N 0.608 120.709 120.400 -0.497 0.000 2.713 671 D HA 0.200 4.840 4.640 0.000 0.000 0.306 671 D C -1.099 175.005 176.300 -0.328 0.000 1.299 671 D CA -0.369 53.417 54.000 -0.357 0.000 0.823 671 D CB 2.603 43.194 40.800 -0.349 0.000 1.353 671 D HN 0.637 nan 8.370 nan 0.000 0.447 672 Q N 0.004 119.630 119.800 -0.289 0.000 2.235 672 Q HA 0.643 4.984 4.340 0.000 0.000 0.256 672 Q C -0.851 174.905 176.000 -0.405 0.000 0.951 672 Q CA -0.949 54.654 55.803 -0.335 0.000 0.890 672 Q CB 2.674 31.278 28.738 -0.223 0.000 1.279 672 Q HN 0.105 nan 8.270 nan 0.000 0.444 673 V N 3.352 122.891 119.914 -0.624 0.000 2.284 673 V HA 0.346 4.466 4.120 0.000 0.000 0.274 673 V C -0.102 175.759 176.094 -0.388 0.000 1.023 673 V CA -0.418 61.485 62.300 -0.661 0.000 0.808 673 V CB 0.620 31.617 31.823 -1.376 0.000 1.035 673 V HN 0.659 nan 8.190 nan 0.000 0.445 674 R N 2.081 122.478 120.500 -0.172 0.000 2.730 674 R HA 0.405 4.745 4.340 0.000 0.000 0.228 674 R C 0.165 176.469 176.300 0.008 0.000 1.312 674 R CA -1.049 55.023 56.100 -0.047 0.000 1.093 674 R CB 0.679 30.958 30.300 -0.035 0.000 1.583 674 R HN 0.604 nan 8.270 nan 0.000 0.535 675 N N 0.244 118.966 118.700 0.037 0.000 2.356 675 N HA -0.036 4.704 4.740 0.000 0.000 0.252 675 N C 0.001 175.529 175.510 0.031 0.000 1.241 675 N CA 1.356 54.435 53.050 0.049 0.000 0.861 675 N CB 0.512 39.026 38.487 0.044 0.000 1.075 675 N HN 0.702 nan 8.380 nan 0.000 0.461 676 A N 1.270 124.115 122.820 0.042 0.000 2.861 676 A HA -0.254 4.066 4.320 0.000 0.000 0.261 676 A C 0.074 177.668 177.584 0.016 0.000 1.351 676 A CA 0.706 52.761 52.037 0.030 0.000 0.904 676 A CB -2.448 16.564 19.000 0.021 0.000 1.076 676 A HN 0.759 nan 8.150 nan 0.000 0.729 677 N N 0.121 118.827 118.700 0.010 0.000 2.463 677 N HA 0.513 5.253 4.740 0.000 0.000 0.270 677 N C -0.115 175.400 175.510 0.008 0.000 1.205 677 N CA -0.005 53.034 53.050 -0.018 0.000 0.974 677 N CB 0.932 39.374 38.487 -0.074 0.000 1.197 677 N HN 0.652 nan 8.380 nan 0.000 0.504 678 E N 0.362 120.557 120.200 -0.008 0.000 2.210 678 E HA 0.423 4.773 4.350 0.000 0.000 0.266 678 E C -1.530 175.062 176.600 -0.013 0.000 0.883 678 E CA -0.657 55.750 56.400 0.013 0.000 0.761 678 E CB 1.305 31.010 29.700 0.008 0.000 1.156 678 E HN 0.141 nan 8.360 nan 0.000 0.412 679 V N 4.800 124.728 119.914 0.023 0.000 2.384 679 V HA 0.374 4.494 4.120 0.000 0.000 0.287 679 V C -0.247 175.777 176.094 -0.117 0.000 1.020 679 V CA -0.707 61.559 62.300 -0.057 0.000 0.850 679 V CB 1.446 33.306 31.823 0.062 0.000 0.987 679 V HN 0.586 nan 8.190 nan 0.000 0.436 680 K N 3.988 124.241 120.400 -0.246 0.000 2.270 680 K HA 0.625 4.945 4.320 0.000 0.000 0.255 680 K C -1.577 174.789 176.600 -0.389 0.000 0.936 680 K CA -0.593 55.585 56.287 -0.182 0.000 0.809 680 K CB 1.277 33.726 32.500 -0.086 0.000 1.131 680 K HN 0.454 nan 8.250 nan 0.000 0.427 681 F N 3.968 123.942 119.950 0.041 0.000 2.361 681 F HA 0.345 4.872 4.527 0.000 0.000 0.364 681 F C 0.317 176.119 175.800 0.003 0.000 1.120 681 F CA -0.609 57.421 58.000 0.050 0.000 1.102 681 F CB 1.162 40.203 39.000 0.069 0.000 1.183 681 F HN 0.138 nan 8.300 nan 0.000 0.476 682 K N 2.383 122.844 120.400 0.102 0.000 2.159 682 K HA 0.441 4.761 4.320 0.000 0.000 0.266 682 K C -0.053 176.591 176.600 0.073 0.000 0.975 682 K CA -0.544 55.775 56.287 0.054 0.000 0.865 682 K CB 1.845 34.346 32.500 0.001 0.000 1.087 682 K HN 0.639 nan 8.250 nan 0.000 0.446 683 S N 0.647 116.369 115.700 0.037 0.000 2.601 683 S HA 0.647 5.117 4.470 0.000 0.000 0.271 683 S C 0.401 175.022 174.600 0.034 0.000 1.305 683 S CA -0.592 57.631 58.200 0.038 0.000 1.022 683 S CB 1.597 64.801 63.200 0.007 0.000 0.940 683 S HN 0.724 nan 8.310 nan 0.000 0.525 684 G N 0.522 109.347 108.800 0.042 0.000 3.222 684 G HA2 0.345 4.305 3.960 0.000 0.000 0.263 684 G HA3 0.345 4.305 3.960 0.000 0.000 0.263 684 G C -0.890 174.025 174.900 0.025 0.000 1.312 684 G CA -1.115 44.002 45.100 0.028 0.000 0.934 684 G HN 0.840 nan 8.290 nan 0.000 0.577 685 N N 0.431 119.143 118.700 0.019 0.000 2.414 685 N HA 0.222 4.962 4.740 0.000 0.000 0.268 685 N C 1.333 176.857 175.510 0.023 0.000 1.286 685 N CA 1.514 54.574 53.050 0.016 0.000 0.896 685 N CB 0.232 38.726 38.487 0.012 0.000 1.093 685 N HN 1.340 nan 8.380 nan 0.000 0.480 686 G N 3.355 112.168 108.800 0.021 0.000 2.184 686 G HA2 -0.246 3.714 3.960 0.000 0.000 0.264 686 G HA3 -0.246 3.714 3.960 0.000 0.000 0.264 686 G C 0.082 175.002 174.900 0.034 0.000 0.975 686 G CA 0.351 45.466 45.100 0.024 0.000 0.642 686 G HN 0.622 nan 8.290 nan 0.000 0.536 687 I N 0.611 121.206 120.570 0.042 0.000 2.499 687 I HA 0.307 4.477 4.170 0.000 0.000 0.288 687 I C -0.539 175.604 176.117 0.044 0.000 1.048 687 I CA -0.720 60.617 61.300 0.062 0.000 1.062 687 I CB 1.994 40.056 38.000 0.103 0.000 1.238 687 I HN 0.052 nan 8.210 nan 0.000 0.426 688 N N 5.097 123.812 118.700 0.025 0.000 2.425 688 N HA 0.483 5.223 4.740 0.000 0.000 0.268 688 N C -1.125 174.338 175.510 -0.078 0.000 0.991 688 N CA -0.542 52.499 53.050 -0.016 0.000 0.931 688 N CB 2.296 40.771 38.487 -0.020 0.000 1.130 688 N HN 0.179 nan 8.380 nan 0.000 0.493 689 V N 2.018 121.859 119.914 -0.122 0.000 2.417 689 V HA 0.490 4.610 4.120 0.000 0.000 0.291 689 V C -0.029 175.929 176.094 -0.226 0.000 1.024 689 V CA -0.507 61.606 62.300 -0.311 0.000 0.861 689 V CB 1.073 32.743 31.823 -0.254 0.000 0.985 689 V HN 0.776 nan 8.190 nan 0.000 0.436 690 S N 3.075 118.608 115.700 -0.279 0.000 2.627 690 S HA 0.959 5.429 4.470 0.000 0.000 0.283 690 S C -0.326 174.175 174.600 -0.166 0.000 1.127 690 S CA -0.363 57.741 58.200 -0.161 0.000 0.863 690 S CB 2.235 65.368 63.200 -0.111 0.000 1.121 690 S HN 1.086 nan 8.310 nan 0.000 0.479 691 G N -0.293 108.453 108.800 -0.090 0.000 2.569 691 G HA2 0.742 4.702 3.960 0.000 0.000 0.300 691 G HA3 0.742 4.702 3.960 0.000 0.000 0.300 691 G C -1.544 173.330 174.900 -0.043 0.000 1.269 691 G CA -0.969 44.089 45.100 -0.069 0.000 0.959 691 G HN 0.782 nan 8.290 nan 0.000 0.478 692 K N -0.233 120.146 120.400 -0.035 0.000 2.592 692 K HA 0.459 4.779 4.320 0.000 0.000 0.259 692 K C -0.993 175.597 176.600 -0.016 0.000 0.937 692 K CA -0.403 55.871 56.287 -0.022 0.000 0.874 692 K CB 1.310 33.795 32.500 -0.026 0.000 1.339 692 K HN 0.493 nan 8.250 nan 0.000 0.425 693 T N 2.846 117.396 114.554 -0.008 0.000 2.743 693 T HA 0.461 4.811 4.350 0.000 0.000 0.293 693 T C -0.850 173.846 174.700 -0.006 0.000 0.945 693 T CA -0.480 61.617 62.100 -0.005 0.000 1.030 693 T CB 0.678 69.548 68.868 0.002 0.000 0.912 693 T HN 0.246 nan 8.240 nan 0.000 0.483 694 V N 4.964 124.873 119.914 -0.008 0.000 2.376 694 V HA 0.342 4.462 4.120 0.000 0.000 0.287 694 V C 0.356 176.446 176.094 -0.006 0.000 1.015 694 V CA -1.074 61.221 62.300 -0.008 0.000 0.834 694 V CB 0.812 32.629 31.823 -0.010 0.000 1.001 694 V HN 1.069 nan 8.190 nan 0.000 0.428 695 N N 4.227 122.925 118.700 -0.004 0.000 2.714 695 N HA -0.235 4.505 4.740 0.000 0.000 0.253 695 N C 1.181 176.689 175.510 -0.004 0.000 1.024 695 N CA 0.650 53.697 53.050 -0.004 0.000 0.726 695 N CB -0.767 37.717 38.487 -0.004 0.000 0.908 695 N HN 1.365 nan 8.380 nan 0.000 0.542 696 G N -0.603 108.195 108.800 -0.002 0.000 2.304 696 G HA2 -0.405 3.555 3.960 0.000 0.000 0.252 696 G HA3 -0.405 3.555 3.960 0.000 0.000 0.252 696 G C 0.260 175.158 174.900 -0.003 0.000 1.014 696 G CA 0.575 45.674 45.100 -0.001 0.000 0.619 696 G HN 0.515 nan 8.290 nan 0.000 0.525 697 R N 1.104 121.601 120.500 -0.006 0.000 2.298 697 R HA 0.383 4.723 4.340 0.000 0.000 0.310 697 R C 0.200 176.494 176.300 -0.010 0.000 1.068 697 R CA -0.702 55.392 56.100 -0.010 0.000 0.957 697 R CB 0.338 30.630 30.300 -0.013 0.000 1.003 697 R HN 0.127 nan 8.270 nan 0.000 0.454 698 R N 3.719 124.213 120.500 -0.010 0.000 2.248 698 R HA 0.107 4.447 4.340 0.000 0.000 0.337 698 R C -0.524 175.760 176.300 -0.027 0.000 1.085 698 R CA 0.069 56.164 56.100 -0.008 0.000 0.934 698 R CB 0.232 30.537 30.300 0.008 0.000 1.034 698 R HN 0.591 nan 8.270 nan 0.000 0.465 699 E N 3.424 123.604 120.200 -0.033 0.000 2.151 699 E HA 0.385 4.735 4.350 0.000 0.000 0.275 699 E C -0.111 176.441 176.600 -0.079 0.000 0.936 699 E CA -0.785 55.587 56.400 -0.046 0.000 0.777 699 E CB 1.928 31.609 29.700 -0.031 0.000 1.108 699 E HN 0.252 nan 8.360 nan 0.000 0.401 700 I N 2.492 122.998 120.570 -0.107 0.000 2.378 700 I HA 0.244 4.414 4.170 0.000 0.000 0.291 700 I C 0.131 176.130 176.117 -0.196 0.000 0.992 700 I CA -0.479 60.688 61.300 -0.221 0.000 1.154 700 I CB 1.446 39.228 38.000 -0.363 0.000 1.315 700 I HN 0.386 nan 8.210 nan 0.000 0.448 701 T N 6.721 121.074 114.554 -0.334 0.000 2.824 701 T HA 0.635 4.985 4.350 0.000 0.000 0.280 701 T C -0.622 173.795 174.700 -0.473 0.000 0.995 701 T CA -0.217 61.753 62.100 -0.217 0.000 1.009 701 T CB 0.831 69.634 68.868 -0.107 0.000 0.955 701 T HN 0.114 nan 8.240 nan 0.000 0.452 702 F N 2.643 122.576 119.950 -0.028 0.000 2.467 702 F HA 0.538 5.065 4.527 0.000 0.000 0.336 702 F C 0.540 176.337 175.800 -0.006 0.000 1.123 702 F CA -1.014 56.980 58.000 -0.011 0.000 0.964 702 F CB 1.505 40.499 39.000 -0.010 0.000 1.136 702 F HN 0.585 nan 8.300 nan 0.000 0.447 703 E N 2.216 122.484 120.200 0.113 0.000 2.413 703 E HA 0.592 4.942 4.350 0.000 0.000 0.277 703 E C -1.704 174.931 176.600 0.059 0.000 0.958 703 E CA -1.118 55.326 56.400 0.074 0.000 0.779 703 E CB 1.935 31.655 29.700 0.034 0.000 1.278 703 E HN 0.448 nan 8.360 nan 0.000 0.456 704 L N 1.624 122.875 121.223 0.047 0.000 2.416 704 L HA 0.447 4.787 4.340 0.000 0.000 0.272 704 L C 0.537 177.422 176.870 0.024 0.000 1.161 704 L CA -0.448 54.414 54.840 0.037 0.000 0.845 704 L CB 0.695 42.772 42.059 0.030 0.000 1.119 704 L HN 0.746 nan 8.230 nan 0.000 0.464 705 A N 2.816 125.649 122.820 0.021 0.000 2.313 705 A HA 0.552 4.872 4.320 0.000 0.000 0.261 705 A C 0.549 178.139 177.584 0.011 0.000 1.090 705 A CA -0.031 52.014 52.037 0.013 0.000 0.807 705 A CB 0.298 19.305 19.000 0.012 0.000 1.055 705 A HN 0.746 nan 8.150 nan 0.000 0.492 706 K N 0.000 120.404 120.400 0.007 0.000 2.780 706 K HA 0.000 4.320 4.320 0.000 0.000 0.191 706 K CA 0.000 56.290 56.287 0.006 0.000 0.838 706 K CB 0.000 32.502 32.500 0.003 0.000 1.064 706 K HN 0.000 nan 8.250 nan 0.000 0.543