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 1ddj_1_C DATA FIRST_RESID 545 DATA SEQUENCE SFDcGKPQVE PKKcPGRVVG GcVAHPHSWP WQVSLRTRFG MHFcGGTLIS DATA SEQUENCE PEWVLTAAHc LEKSPRPSSY KVILGAHQEV NLEPHVQEIE VSRLFLEPTR DATA SEQUENCE KDIALLKLSS PAVITDKVIP AcLPSPNYVV ADRTEcFITG WGETQGTFGA DATA SEQUENCE GLLKEAQLPV IENKVcNRYE FLNGRVQSTE LcAGHLAGGT DScQGDAGGP DATA SEQUENCE LVcFEKDKYI LQGVTSWGLG cARPNKPGVY VRVSRFVTWI EGVMRNN 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 545 S HA 0.000 nan 4.470 nan 0.000 0.327 545 S C 0.000 174.327 174.600 -0.454 0.000 1.055 545 S CA 0.000 58.092 58.200 -0.179 0.000 1.107 545 S CB 0.000 63.149 63.200 -0.086 0.000 0.593 546 F N 2.037 122.010 119.950 0.037 0.000 2.553 546 F HA 0.372 4.899 4.527 -0.000 0.000 0.335 546 F C 0.208 176.046 175.800 0.064 0.000 1.148 546 F CA -0.844 57.188 58.000 0.053 0.000 0.963 546 F CB 1.273 40.308 39.000 0.059 0.000 1.217 546 F HN 0.369 nan 8.300 nan 0.000 0.441 547 D N 1.669 122.177 120.400 0.181 0.000 2.357 547 D HA 0.167 4.807 4.640 -0.000 0.000 0.242 547 D C 0.112 176.521 176.300 0.181 0.000 1.153 547 D CA -0.029 54.053 54.000 0.135 0.000 0.918 547 D CB 1.214 42.061 40.800 0.079 0.000 1.181 547 D HN 0.605 nan 8.370 nan 0.000 0.435 548 c N -1.369 117.308 118.600 0.128 0.000 2.595 548 c HA 0.629 5.199 4.570 -0.000 0.000 0.384 548 c C 1.629 175.799 174.090 0.133 0.000 1.289 548 c CA -0.092 56.318 56.329 0.135 0.000 2.372 548 c CB -0.044 42.495 42.510 0.048 0.000 2.593 548 c HN 0.861 nan 8.230 nan 0.000 0.639 549 G N 1.543 110.437 108.800 0.156 0.000 2.168 549 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 549 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 549 G C -0.139 175.067 174.900 0.510 0.000 0.997 549 G CA 0.670 45.855 45.100 0.142 0.000 0.708 549 G HN 0.948 nan 8.290 nan 0.000 0.520 550 K N 1.001 121.713 120.400 0.520 0.000 2.527 550 K HA 0.387 4.707 4.320 -0.000 0.000 0.240 550 K C -2.637 174.184 176.600 0.367 0.000 0.989 550 K CA -1.864 54.681 56.287 0.429 0.000 0.985 550 K CB 2.141 34.801 32.500 0.267 0.000 1.221 550 K HN 0.052 nan 8.250 nan 0.000 0.458 551 P HA 0.026 nan 4.420 nan 0.000 0.271 551 P C 0.117 177.452 177.300 0.058 0.000 1.218 551 P CA -0.245 62.877 63.100 0.037 0.000 0.780 551 P CB 0.815 32.403 31.700 -0.186 0.000 0.901 552 Q N 0.423 120.237 119.800 0.023 0.000 2.392 552 Q HA 0.128 4.468 4.340 -0.000 0.000 0.203 552 Q C -0.071 175.921 176.000 -0.014 0.000 0.917 552 Q CA 0.481 56.314 55.803 0.049 0.000 0.939 552 Q CB 0.356 29.150 28.738 0.094 0.000 1.063 552 Q HN 0.231 nan 8.270 nan 0.000 0.516 553 V N 2.243 122.110 119.914 -0.079 0.000 2.376 553 V HA 0.168 4.288 4.120 -0.000 0.000 0.287 553 V C -0.188 175.809 176.094 -0.161 0.000 1.015 553 V CA -0.800 61.434 62.300 -0.110 0.000 0.834 553 V CB 1.899 33.639 31.823 -0.137 0.000 1.001 553 V HN -0.045 nan 8.190 nan 0.000 0.428 554 E N 6.610 126.751 120.200 -0.099 0.000 2.480 554 E HA 0.142 4.492 4.350 -0.000 0.000 0.258 554 E C -2.343 174.119 176.600 -0.230 0.000 0.984 554 E CA -1.690 54.639 56.400 -0.118 0.000 0.930 554 E CB 0.383 30.056 29.700 -0.046 0.000 0.936 554 E HN 0.401 nan 8.360 nan 0.000 0.466 555 P HA -0.008 nan 4.420 nan 0.000 0.269 555 P C 0.576 177.519 177.300 -0.595 0.000 1.209 555 P CA -0.098 62.531 63.100 -0.785 0.000 0.776 555 P CB 0.671 31.657 31.700 -1.189 0.000 0.876 556 K N 2.500 122.395 120.400 -0.842 0.000 2.057 556 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 556 K C -0.100 176.313 176.600 -0.313 0.000 1.049 556 K CA 1.288 57.097 56.287 -0.796 0.000 0.931 556 K CB -0.246 31.746 32.500 -0.846 0.000 0.714 556 K HN 0.297 nan 8.250 nan 0.000 0.440 557 K N 0.342 120.582 120.400 -0.267 0.000 3.335 557 K HA -0.145 4.174 4.320 -0.000 0.000 0.271 557 K C -0.875 175.841 176.600 0.193 0.000 1.105 557 K CA 0.264 56.525 56.287 -0.043 0.000 0.799 557 K CB -2.456 30.077 32.500 0.056 0.000 1.309 557 K HN 0.432 nan 8.250 nan 0.000 0.469 558 c N 1.741 120.475 118.600 0.224 0.000 2.419 558 c HA 0.028 4.598 4.570 -0.000 0.000 0.398 558 c C -1.548 172.693 174.090 0.253 0.000 1.498 558 c CA -0.975 55.483 56.329 0.214 0.000 1.494 558 c CB -0.472 42.172 42.510 0.223 0.000 2.485 558 c HN 0.316 nan 8.230 nan 0.000 0.608 559 P HA 0.160 nan 4.420 nan 0.000 0.268 559 P C 0.745 178.102 177.300 0.096 0.000 1.205 559 P CA 0.615 63.784 63.100 0.115 0.000 0.771 559 P CB 0.469 32.210 31.700 0.069 0.000 0.858 560 G N 3.694 112.541 108.800 0.079 0.000 2.469 560 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 560 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 560 G C 1.317 176.234 174.900 0.029 0.000 1.136 560 G CA 0.507 45.662 45.100 0.092 0.000 0.759 560 G HN 0.642 nan 8.290 nan 0.000 0.562 561 R N 0.157 120.655 120.500 -0.003 0.000 2.237 561 R HA 0.036 4.376 4.340 -0.000 0.000 0.219 561 R C 0.359 176.635 176.300 -0.039 0.000 1.080 561 R CA 0.792 56.862 56.100 -0.050 0.000 0.995 561 R CB -0.436 29.848 30.300 -0.027 0.000 0.875 561 R HN 0.177 nan 8.270 nan 0.000 0.462 562 V N 3.662 123.579 119.914 0.006 0.000 2.056 562 V HA 0.015 4.135 4.120 -0.000 0.000 0.267 562 V C 1.736 177.853 176.094 0.039 0.000 1.535 562 V CA -0.144 62.169 62.300 0.022 0.000 1.475 562 V CB 0.497 32.347 31.823 0.044 0.000 1.441 562 V HN 0.301 nan 8.190 nan 0.000 0.500 563 V N 0.174 120.091 119.914 0.004 0.000 3.330 563 V HA -0.020 4.100 4.120 -0.000 0.000 0.273 563 V C 1.909 178.041 176.094 0.063 0.000 1.179 563 V CA 2.042 64.363 62.300 0.035 0.000 1.174 563 V CB -0.908 30.886 31.823 -0.048 0.000 0.794 563 V HN 0.585 nan 8.190 nan 0.000 0.527 564 G N -0.177 108.655 108.800 0.054 0.000 2.683 564 G HA2 0.443 4.403 3.960 -0.000 0.000 0.213 564 G HA3 0.443 4.403 3.960 -0.000 0.000 0.213 564 G C 0.963 175.914 174.900 0.084 0.000 1.142 564 G CA 0.535 45.675 45.100 0.068 0.000 0.793 564 G HN 1.637 nan 8.290 nan 0.000 0.534 565 G N -1.926 106.926 108.800 0.088 0.000 2.730 565 G HA2 0.002 3.962 3.960 -0.000 0.000 0.686 565 G HA3 0.002 3.962 3.960 -0.000 0.000 0.686 565 G C -0.425 174.529 174.900 0.090 0.000 1.343 565 G CA -0.516 44.644 45.100 0.100 0.000 0.826 565 G HN 0.782 nan 8.290 nan 0.000 0.582 566 c N -0.644 118.012 118.600 0.094 0.000 2.848 566 c HA 0.775 5.345 4.570 -0.000 0.000 0.317 566 c C 0.768 174.904 174.090 0.077 0.000 1.260 566 c CA -0.757 55.619 56.329 0.079 0.000 1.656 566 c CB 1.642 44.193 42.510 0.068 0.000 2.174 566 c HN 0.911 nan 8.230 nan 0.000 0.479 567 V N 2.266 122.229 119.914 0.081 0.000 2.583 567 V HA 0.501 4.621 4.120 -0.000 0.000 0.287 567 V C 0.792 176.949 176.094 0.105 0.000 1.051 567 V CA 0.136 62.491 62.300 0.093 0.000 1.010 567 V CB 1.212 33.109 31.823 0.124 0.000 0.988 567 V HN 1.082 nan 8.190 nan 0.000 0.478 568 A N 4.159 127.056 122.820 0.129 0.000 2.304 568 A HA 0.415 4.735 4.320 -0.000 0.000 0.271 568 A C 0.063 177.684 177.584 0.062 0.000 1.091 568 A CA -0.376 51.708 52.037 0.078 0.000 0.812 568 A CB -0.033 19.091 19.000 0.207 0.000 1.056 568 A HN 0.953 nan 8.150 nan 0.000 0.489 569 H N 0.999 119.949 119.070 -0.200 0.000 2.803 569 H HA 0.157 4.713 4.556 -0.000 0.000 0.330 569 H C -2.129 172.939 175.328 -0.434 0.000 1.057 569 H CA -1.494 54.375 56.048 -0.298 0.000 1.458 569 H CB 0.167 29.748 29.762 -0.302 0.000 1.470 569 H HN 0.400 nan 8.280 nan 0.000 0.560 570 P HA -0.111 nan 4.420 nan 0.000 0.260 570 P C -0.632 176.265 177.300 -0.672 0.000 1.172 570 P CA 0.853 63.394 63.100 -0.932 0.000 0.760 570 P CB 0.018 31.053 31.700 -1.109 0.000 0.773 571 H N 0.148 119.142 119.070 -0.128 0.000 2.936 571 H HA -0.156 4.399 4.556 -0.000 0.000 0.276 571 H C 0.893 176.027 175.328 -0.323 0.000 1.216 571 H CA 0.575 56.521 56.048 -0.170 0.000 1.132 571 H CB -2.240 27.438 29.762 -0.139 0.000 1.303 571 H HN 0.482 nan 8.280 nan 0.000 0.370 572 S N -1.542 113.890 115.700 -0.446 0.000 2.528 572 S HA -0.008 4.462 4.470 -0.000 0.000 0.219 572 S C 0.421 174.375 174.600 -1.076 0.000 0.985 572 S CA 0.082 57.829 58.200 -0.756 0.000 0.914 572 S CB 0.038 62.642 63.200 -0.993 0.000 0.776 572 S HN 0.509 nan 8.310 nan 0.000 0.526 573 W N 2.600 123.562 121.300 -0.564 0.000 2.165 573 W HA 0.432 5.092 4.660 -0.000 0.000 0.288 573 W C -2.247 173.695 176.519 -0.962 0.000 0.900 573 W CA -2.261 54.486 57.345 -0.997 0.000 1.914 573 W CB 1.025 30.115 29.460 -0.616 0.000 2.091 573 W HN 0.076 nan 8.180 nan 0.000 0.399 574 P HA -0.168 nan 4.420 nan 0.000 0.228 574 P C 0.740 177.935 177.300 -0.174 0.000 1.151 574 P CA 1.389 64.271 63.100 -0.364 0.000 0.770 574 P CB 0.025 31.572 31.700 -0.254 0.000 0.786 575 W N -0.553 120.826 121.300 0.132 0.000 3.197 575 W HA 0.372 5.032 4.660 -0.000 0.000 0.274 575 W C 0.620 177.211 176.519 0.119 0.000 1.297 575 W CA -0.611 56.800 57.345 0.110 0.000 1.662 575 W CB -1.539 27.983 29.460 0.102 0.000 1.106 575 W HN -0.148 nan 8.180 nan 0.000 0.663 576 Q N 2.483 122.314 119.800 0.053 0.000 2.244 576 Q HA 0.237 4.577 4.340 -0.000 0.000 0.278 576 Q C -0.636 175.506 176.000 0.237 0.000 1.093 576 Q CA 0.285 56.180 55.803 0.154 0.000 0.916 576 Q CB 0.661 29.417 28.738 0.031 0.000 1.159 576 Q HN 0.140 nan 8.270 nan 0.000 0.384 577 V N 3.563 123.632 119.914 0.257 0.000 2.732 577 V HA 0.574 4.694 4.120 -0.000 0.000 0.310 577 V C -0.404 175.874 176.094 0.307 0.000 1.053 577 V CA -0.701 61.741 62.300 0.237 0.000 0.957 577 V CB 2.032 33.952 31.823 0.162 0.000 1.018 577 V HN 0.799 nan 8.190 nan 0.000 0.452 578 S N 3.462 119.294 115.700 0.220 0.000 2.640 578 S HA 0.536 5.006 4.470 -0.000 0.000 0.320 578 S C -1.056 173.579 174.600 0.059 0.000 1.097 578 S CA -0.510 57.801 58.200 0.185 0.000 1.092 578 S CB 0.759 63.888 63.200 -0.119 0.000 0.988 578 S HN 0.545 nan 8.310 nan 0.000 0.470 579 L N 6.634 127.805 121.223 -0.087 0.000 2.319 579 L HA 0.579 4.919 4.340 -0.000 0.000 0.280 579 L C 0.017 176.726 176.870 -0.269 0.000 1.099 579 L CA 0.504 55.207 54.840 -0.228 0.000 0.828 579 L CB 0.374 42.150 42.059 -0.471 0.000 1.150 579 L HN 0.721 nan 8.230 nan 0.000 0.442 580 R N 1.962 122.531 120.500 0.114 0.000 2.854 580 R HA 0.590 4.929 4.340 -0.000 0.000 0.271 580 R C -0.295 176.287 176.300 0.470 0.000 0.994 580 R CA -0.681 55.626 56.100 0.346 0.000 0.945 580 R CB 1.111 31.515 30.300 0.174 0.000 1.194 580 R HN 0.683 nan 8.270 nan 0.000 0.476 581 T N -1.680 113.064 114.554 0.317 0.000 2.748 581 T HA 0.011 4.361 4.350 -0.000 0.000 0.304 581 T C 1.298 175.952 174.700 -0.076 0.000 1.041 581 T CA -0.507 61.588 62.100 -0.008 0.000 1.033 581 T CB 0.747 69.549 68.868 -0.111 0.000 0.995 581 T HN 0.810 nan 8.240 nan 0.000 0.536 582 R N -0.054 120.269 120.500 -0.296 0.000 2.249 582 R HA -0.040 4.300 4.340 -0.000 0.000 0.230 582 R C 1.085 177.138 176.300 -0.411 0.000 1.121 582 R CA 1.439 57.292 56.100 -0.411 0.000 0.997 582 R CB -0.593 29.319 30.300 -0.646 0.000 0.867 582 R HN 0.718 nan 8.270 nan 0.000 0.465 583 F N 0.076 120.007 119.950 -0.033 0.000 2.664 583 F HA 0.347 4.874 4.527 -0.000 0.000 0.303 583 F C 1.261 177.058 175.800 -0.007 0.000 1.092 583 F CA 0.149 58.135 58.000 -0.023 0.000 1.305 583 F CB 1.315 40.295 39.000 -0.034 0.000 1.054 583 F HN 0.340 nan 8.300 nan 0.000 0.565 584 G N 1.017 109.898 108.800 0.136 0.000 2.144 584 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.218 584 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.218 584 G C 0.184 175.144 174.900 0.100 0.000 0.988 584 G CA -0.335 44.825 45.100 0.101 0.000 0.659 584 G HN 0.263 nan 8.290 nan 0.000 0.522 585 M N 1.455 121.133 119.600 0.130 0.000 2.180 585 M HA 0.497 4.977 4.480 -0.000 0.000 0.358 585 M C 0.522 176.952 176.300 0.215 0.000 1.233 585 M CA -0.715 54.669 55.300 0.139 0.000 1.114 585 M CB 0.524 33.195 32.600 0.119 0.000 1.594 585 M HN 0.362 nan 8.290 nan 0.000 0.467 586 H N 5.111 124.218 119.070 0.062 0.000 2.764 586 H HA 0.219 4.775 4.556 -0.000 0.000 0.341 586 H C -0.526 174.913 175.328 0.185 0.000 1.072 586 H CA 0.617 56.679 56.048 0.024 0.000 1.444 586 H CB 0.363 30.022 29.762 -0.171 0.000 1.458 586 H HN 0.605 nan 8.280 nan 0.000 0.572 587 F N 1.010 120.616 119.950 -0.573 0.000 3.087 587 F HA 0.405 4.932 4.527 -0.000 0.000 0.371 587 F C -1.142 174.447 175.800 -0.352 0.000 1.144 587 F CA -0.637 57.144 58.000 -0.364 0.000 1.030 587 F CB -0.177 38.753 39.000 -0.116 0.000 1.366 587 F HN 0.577 nan 8.300 nan 0.000 0.522 588 c N 0.254 118.199 118.600 -1.092 0.000 3.275 588 c HA 0.790 5.360 4.570 -0.000 0.000 0.340 588 c C 0.469 174.346 174.090 -0.355 0.000 1.366 588 c CA -0.275 55.640 56.329 -0.690 0.000 1.227 588 c CB 1.211 43.203 42.510 -0.865 0.000 1.512 588 c HN 0.745 nan 8.230 nan 0.000 0.461 589 G N -0.285 108.425 108.800 -0.149 0.000 2.667 589 G HA2 0.871 4.830 3.960 -0.000 0.000 0.310 589 G HA3 0.871 4.830 3.960 -0.000 0.000 0.310 589 G C -0.408 174.489 174.900 -0.004 0.000 1.259 589 G CA 0.124 45.253 45.100 0.049 0.000 1.019 589 G HN 1.561 nan 8.290 nan 0.000 0.496 590 G N -2.167 106.679 108.800 0.077 0.000 2.451 590 G HA2 0.560 4.520 3.960 -0.000 0.000 0.292 590 G HA3 0.560 4.520 3.960 -0.000 0.000 0.292 590 G C -1.448 173.533 174.900 0.134 0.000 1.427 590 G CA -0.338 44.804 45.100 0.069 0.000 0.792 590 G HN 0.798 nan 8.290 nan 0.000 0.498 591 T N 0.562 115.197 114.554 0.135 0.000 2.928 591 T HA 0.448 4.798 4.350 -0.000 0.000 0.296 591 T C -0.811 173.998 174.700 0.181 0.000 1.000 591 T CA -0.428 61.787 62.100 0.192 0.000 0.989 591 T CB 1.805 70.752 68.868 0.133 0.000 1.005 591 T HN 0.584 nan 8.240 nan 0.000 0.442 592 L N 4.966 126.332 121.223 0.238 0.000 2.433 592 L HA 0.390 4.730 4.340 -0.000 0.000 0.275 592 L C 0.886 177.863 176.870 0.179 0.000 1.128 592 L CA 0.097 55.059 54.840 0.204 0.000 0.875 592 L CB -0.099 42.089 42.059 0.214 0.000 1.171 592 L HN 0.774 nan 8.230 nan 0.000 0.463 593 I N 1.091 121.747 120.570 0.143 0.000 4.035 593 I HA 0.384 4.554 4.170 -0.000 0.000 0.321 593 I C 0.475 176.652 176.117 0.101 0.000 1.289 593 I CA 0.234 61.587 61.300 0.088 0.000 1.236 593 I CB 0.100 38.127 38.000 0.045 0.000 1.076 593 I HN 0.581 nan 8.210 nan 0.000 0.418 594 S N -0.618 115.176 115.700 0.157 0.000 2.587 594 S HA 0.499 4.969 4.470 -0.000 0.000 0.269 594 S C -2.524 172.173 174.600 0.160 0.000 1.154 594 S CA -0.842 57.456 58.200 0.162 0.000 0.824 594 S CB 1.257 64.580 63.200 0.204 0.000 1.118 594 S HN -0.220 nan 8.310 nan 0.000 0.462 595 P HA -0.073 nan 4.420 nan 0.000 0.217 595 P C 0.629 177.951 177.300 0.038 0.000 1.151 595 P CA 1.515 64.662 63.100 0.078 0.000 0.849 595 P CB 0.007 31.745 31.700 0.063 0.000 0.787 596 E N -3.516 116.699 120.200 0.024 0.000 2.489 596 E HA 0.043 4.393 4.350 -0.000 0.000 0.204 596 E C -0.178 176.207 176.600 -0.357 0.000 1.006 596 E CA -0.056 56.227 56.400 -0.195 0.000 0.936 596 E CB 0.130 29.635 29.700 -0.326 0.000 1.002 596 E HN 0.312 nan 8.360 nan 0.000 0.488 597 W N 0.728 122.029 121.300 0.002 0.000 2.702 597 W HA 0.488 5.149 4.660 0.000 0.000 0.331 597 W C -0.618 175.909 176.519 0.013 0.000 1.049 597 W CA -0.692 56.648 57.345 -0.007 0.000 1.230 597 W CB 1.416 30.843 29.460 -0.055 0.000 1.408 597 W HN -0.347 nan 8.180 nan 0.000 0.492 598 V N 4.219 124.298 119.914 0.275 0.000 2.588 598 V HA 0.431 4.551 4.120 -0.000 0.000 0.304 598 V C -0.989 175.211 176.094 0.176 0.000 1.042 598 V CA -1.079 61.330 62.300 0.182 0.000 0.877 598 V CB 1.757 33.651 31.823 0.118 0.000 0.996 598 V HN 0.379 nan 8.190 nan 0.000 0.425 599 L N 4.790 126.091 121.223 0.131 0.000 2.282 599 L HA 0.814 5.154 4.340 -0.000 0.000 0.288 599 L C 0.089 176.999 176.870 0.068 0.000 1.033 599 L CA 1.028 55.932 54.840 0.106 0.000 0.807 599 L CB 1.723 43.831 42.059 0.082 0.000 1.209 599 L HN 0.856 nan 8.230 nan 0.000 0.423 600 T N 3.028 117.611 114.554 0.048 0.000 2.591 600 T HA 0.850 5.200 4.350 -0.000 0.000 0.274 600 T C -1.267 173.415 174.700 -0.030 0.000 0.945 600 T CA -0.042 62.054 62.100 -0.007 0.000 1.087 600 T CB 1.140 69.983 68.868 -0.043 0.000 1.416 600 T HN 0.783 nan 8.240 nan 0.000 0.514 601 A N 0.274 123.056 122.820 -0.062 0.000 2.305 601 A HA 0.762 5.082 4.320 -0.000 0.000 0.322 601 A C 1.298 178.863 177.584 -0.032 0.000 1.187 601 A CA 0.121 52.119 52.037 -0.065 0.000 0.825 601 A CB 0.707 19.656 19.000 -0.085 0.000 1.164 601 A HN 1.138 nan 8.150 nan 0.000 0.498 602 A N 0.504 123.308 122.820 -0.026 0.000 1.972 602 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 602 A C 1.844 179.445 177.584 0.028 0.000 1.169 602 A CA 1.899 53.933 52.037 -0.005 0.000 0.635 602 A CB -0.952 18.035 19.000 -0.021 0.000 0.810 602 A HN 1.047 nan 8.150 nan 0.000 0.446 603 H N -0.535 118.507 119.070 -0.046 0.000 2.387 603 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 603 H C 1.924 177.266 175.328 0.024 0.000 1.099 603 H CA 1.973 58.011 56.048 -0.016 0.000 1.315 603 H CB -0.159 29.582 29.762 -0.035 0.000 1.380 603 H HN 0.504 nan 8.280 nan 0.000 0.513 604 c N 0.647 119.254 118.600 0.013 0.000 2.422 604 c HA -0.087 4.483 4.570 -0.000 0.000 0.279 604 c C 2.779 176.938 174.090 0.116 0.000 1.305 604 c CA 0.587 56.956 56.329 0.066 0.000 1.757 604 c CB -0.866 41.627 42.510 -0.027 0.000 1.962 604 c HN 0.486 nan 8.230 nan 0.000 0.499 605 L N 0.122 121.334 121.223 -0.019 0.000 2.592 605 L HA 0.088 4.428 4.340 -0.000 0.000 0.227 605 L C 2.191 179.093 176.870 0.053 0.000 1.127 605 L CA 0.381 55.202 54.840 -0.032 0.000 0.884 605 L CB -0.722 41.247 42.059 -0.150 0.000 1.065 605 L HN 0.345 nan 8.230 nan 0.000 0.457 606 E N 1.093 121.283 120.200 -0.017 0.000 2.130 606 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 606 E C 1.764 178.357 176.600 -0.011 0.000 0.998 606 E CA 1.194 57.574 56.400 -0.034 0.000 0.806 606 E CB 0.179 29.809 29.700 -0.116 0.000 0.738 606 E HN 0.411 nan 8.360 nan 0.000 0.459 607 K N -0.255 120.140 120.400 -0.009 0.000 2.288 607 K HA 0.026 4.346 4.320 -0.000 0.000 0.201 607 K C 0.869 177.463 176.600 -0.011 0.000 1.048 607 K CA 0.388 56.657 56.287 -0.030 0.000 0.956 607 K CB 0.474 32.921 32.500 -0.089 0.000 0.746 607 K HN -0.095 nan 8.250 nan 0.000 0.461 608 S N 0.369 116.114 115.700 0.075 0.000 2.546 608 S HA 0.295 4.765 4.470 -0.000 0.000 0.272 608 S C -2.467 172.221 174.600 0.146 0.000 1.140 608 S CA -1.248 56.980 58.200 0.047 0.000 0.920 608 S CB 1.978 65.108 63.200 -0.117 0.000 1.083 608 S HN -0.170 nan 8.310 nan 0.000 0.476 609 P HA 0.165 nan 4.420 nan 0.000 0.239 609 P C -0.237 177.106 177.300 0.072 0.000 1.188 609 P CA 0.065 63.205 63.100 0.066 0.000 0.794 609 P CB 0.097 31.808 31.700 0.019 0.000 0.937 610 R N 1.233 121.761 120.500 0.046 0.000 2.267 610 R HA 0.207 4.547 4.340 -0.000 0.000 0.319 610 R C -1.632 174.718 176.300 0.082 0.000 1.067 610 R CA -1.617 54.493 56.100 0.017 0.000 0.936 610 R CB 0.000 30.268 30.300 -0.053 0.000 1.006 610 R HN 0.016 nan 8.270 nan 0.000 0.452 611 P HA -0.204 nan 4.420 nan 0.000 0.219 611 P C 0.952 178.320 177.300 0.112 0.000 1.146 611 P CA 1.218 64.418 63.100 0.168 0.000 0.808 611 P CB 0.218 31.953 31.700 0.058 0.000 0.779 612 S N -1.687 114.006 115.700 -0.010 0.000 2.547 612 S HA -0.037 4.433 4.470 -0.000 0.000 0.235 612 S C 1.572 176.058 174.600 -0.189 0.000 0.980 612 S CA 0.910 59.063 58.200 -0.077 0.000 0.941 612 S CB -1.229 61.918 63.200 -0.087 0.000 0.763 612 S HN 0.069 nan 8.310 nan 0.000 0.532 613 S N 0.141 115.641 115.700 -0.334 0.000 2.593 613 S HA 0.286 4.756 4.470 -0.000 0.000 0.217 613 S C -0.439 173.693 174.600 -0.779 0.000 0.966 613 S CA -0.297 57.522 58.200 -0.635 0.000 0.914 613 S CB -0.317 62.375 63.200 -0.847 0.000 0.776 613 S HN 0.695 nan 8.310 nan 0.000 0.523 614 Y N 0.760 121.040 120.300 -0.032 0.000 2.524 614 Y HA 0.673 5.223 4.550 -0.000 0.000 0.344 614 Y C 0.059 175.966 175.900 0.013 0.000 1.012 614 Y CA -1.156 56.964 58.100 0.035 0.000 1.068 614 Y CB 1.450 39.957 38.460 0.078 0.000 1.249 614 Y HN -0.223 nan 8.280 nan 0.000 0.468 615 K N 1.406 121.928 120.400 0.204 0.000 2.464 615 K HA 0.700 5.020 4.320 -0.000 0.000 0.253 615 K C -1.656 175.005 176.600 0.102 0.000 0.933 615 K CA -0.996 55.354 56.287 0.105 0.000 0.801 615 K CB 2.610 35.146 32.500 0.060 0.000 1.271 615 K HN 0.516 nan 8.250 nan 0.000 0.430 616 V N 0.706 120.658 119.914 0.064 0.000 2.459 616 V HA 0.615 4.735 4.120 -0.000 0.000 0.295 616 V C -0.677 175.442 176.094 0.041 0.000 1.029 616 V CA -0.869 61.462 62.300 0.053 0.000 0.874 616 V CB 1.235 33.089 31.823 0.050 0.000 0.985 616 V HN 0.499 nan 8.190 nan 0.000 0.438 617 I N 6.022 126.617 120.570 0.040 0.000 2.339 617 I HA 0.570 4.740 4.170 -0.000 0.000 0.290 617 I C -0.052 176.103 176.117 0.063 0.000 0.994 617 I CA -0.767 60.547 61.300 0.023 0.000 1.191 617 I CB 1.250 39.234 38.000 -0.027 0.000 1.343 617 I HN 0.611 nan 8.210 nan 0.000 0.458 618 L N 5.170 126.428 121.223 0.057 0.000 2.346 618 L HA 0.693 5.033 4.340 -0.000 0.000 0.274 618 L C 1.020 177.943 176.870 0.088 0.000 1.007 618 L CA -0.683 54.209 54.840 0.086 0.000 0.818 618 L CB 1.701 43.800 42.059 0.066 0.000 1.284 618 L HN 0.815 nan 8.230 nan 0.000 0.424 619 G N 1.534 110.417 108.800 0.138 0.000 2.143 619 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.249 619 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.249 619 G C 0.247 175.334 174.900 0.312 0.000 0.981 619 G CA 0.114 45.322 45.100 0.180 0.000 0.665 619 G HN 0.927 nan 8.290 nan 0.000 0.528 620 A N -1.136 121.868 122.820 0.308 0.000 2.287 620 A HA 0.808 5.128 4.320 -0.000 0.000 0.273 620 A C 0.620 178.552 177.584 0.579 0.000 1.091 620 A CA 1.043 53.296 52.037 0.361 0.000 0.817 620 A CB 0.858 19.967 19.000 0.181 0.000 1.069 620 A HN 1.308 nan 8.150 nan 0.000 0.492 621 H N -1.660 117.655 119.070 0.407 0.000 2.998 621 H HA 0.227 4.783 4.556 -0.000 0.000 0.223 621 H C 0.207 175.785 175.328 0.417 0.000 0.906 621 H CA 0.355 56.587 56.048 0.307 0.000 1.014 621 H CB 0.279 30.039 29.762 -0.004 0.000 1.389 621 H HN 0.535 nan 8.280 nan 0.000 0.467 622 Q N 1.225 121.165 119.800 0.233 0.000 2.230 622 Q HA 0.101 4.441 4.340 -0.000 0.000 0.253 622 Q C 0.441 176.413 176.000 -0.046 0.000 0.919 622 Q CA 0.042 55.909 55.803 0.108 0.000 0.908 622 Q CB 2.136 30.932 28.738 0.096 0.000 1.245 622 Q HN 0.608 nan 8.270 nan 0.000 0.437 623 E N 1.454 121.543 120.200 -0.185 0.000 2.051 623 E HA -0.097 4.253 4.350 -0.000 0.000 0.189 623 E C 1.226 177.646 176.600 -0.300 0.000 0.979 623 E CA 0.794 56.865 56.400 -0.548 0.000 0.803 623 E CB 0.482 29.883 29.700 -0.498 0.000 0.761 623 E HN 0.445 nan 8.360 nan 0.000 0.451 624 V N 0.978 120.809 119.914 -0.139 0.000 2.521 624 V HA -0.008 4.112 4.120 -0.000 0.000 0.239 624 V C 0.535 176.597 176.094 -0.052 0.000 1.053 624 V CA 0.622 62.875 62.300 -0.079 0.000 1.073 624 V CB -0.175 31.626 31.823 -0.037 0.000 0.746 624 V HN 0.145 nan 8.190 nan 0.000 0.476 625 N N 2.008 120.692 118.700 -0.026 0.000 2.895 625 N HA 0.258 4.998 4.740 -0.000 0.000 0.277 625 N C -0.509 174.998 175.510 -0.004 0.000 1.185 625 N CA 0.176 53.222 53.050 -0.006 0.000 1.106 625 N CB -0.411 38.087 38.487 0.018 0.000 1.422 625 N HN 0.352 nan 8.380 nan 0.000 0.521 626 L N 2.029 123.232 121.223 -0.032 0.000 2.513 626 L HA -0.001 4.339 4.340 -0.000 0.000 0.272 626 L C 1.084 177.924 176.870 -0.049 0.000 1.187 626 L CA -0.324 54.489 54.840 -0.046 0.000 0.895 626 L CB 0.314 42.330 42.059 -0.072 0.000 1.147 626 L HN 0.328 nan 8.230 nan 0.000 0.483 627 E N 5.623 125.787 120.200 -0.060 0.000 2.438 627 E HA -0.028 4.322 4.350 -0.000 0.000 0.261 627 E C -1.818 174.663 176.600 -0.198 0.000 1.103 627 E CA -1.449 54.897 56.400 -0.091 0.000 0.959 627 E CB -0.202 29.462 29.700 -0.061 0.000 0.958 627 E HN 0.401 nan 8.360 nan 0.000 0.447 628 P HA -0.195 nan 4.420 nan 0.000 0.218 628 P C 1.194 178.448 177.300 -0.076 0.000 1.149 628 P CA 1.634 64.702 63.100 -0.054 0.000 0.817 628 P CB -0.241 31.472 31.700 0.021 0.000 0.785 629 H N -1.215 117.841 119.070 -0.023 0.000 2.547 629 H HA 0.113 4.669 4.556 -0.000 0.000 0.272 629 H C 0.315 175.614 175.328 -0.049 0.000 0.989 629 H CA -0.116 55.903 56.048 -0.049 0.000 1.214 629 H CB -1.014 28.693 29.762 -0.092 0.000 1.389 629 H HN -0.126 nan 8.280 nan 0.000 0.577 630 V N 3.381 123.003 119.914 -0.488 0.000 2.557 630 V HA -0.091 4.029 4.120 -0.000 0.000 0.301 630 V C 0.380 176.419 176.094 -0.091 0.000 1.026 630 V CA 0.507 62.649 62.300 -0.263 0.000 1.137 630 V CB 0.658 32.334 31.823 -0.244 0.000 0.917 630 V HN 0.482 nan 8.190 nan 0.000 0.484 631 Q N 4.210 123.990 119.800 -0.032 0.000 2.243 631 Q HA 0.490 4.830 4.340 -0.000 0.000 0.252 631 Q C -0.344 175.652 176.000 -0.007 0.000 0.909 631 Q CA -0.334 55.462 55.803 -0.011 0.000 0.922 631 Q CB 1.895 30.636 28.738 0.004 0.000 1.215 631 Q HN 0.707 nan 8.270 nan 0.000 0.427 632 E N 3.102 123.298 120.200 -0.006 0.000 2.185 632 E HA 0.427 4.777 4.350 -0.000 0.000 0.261 632 E C -1.379 175.223 176.600 0.003 0.000 0.879 632 E CA -0.366 56.034 56.400 0.001 0.000 0.756 632 E CB 0.928 30.627 29.700 -0.003 0.000 1.152 632 E HN 0.500 nan 8.360 nan 0.000 0.416 633 I N 2.986 123.561 120.570 0.009 0.000 2.498 633 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 633 I C -0.020 176.102 176.117 0.010 0.000 1.032 633 I CA -0.855 60.447 61.300 0.003 0.000 1.073 633 I CB 2.051 40.050 38.000 -0.003 0.000 1.251 633 I HN 0.465 nan 8.210 nan 0.000 0.426 634 E N 3.857 124.058 120.200 0.001 0.000 2.373 634 E HA 0.251 4.601 4.350 -0.000 0.000 0.267 634 E C -0.923 175.682 176.600 0.009 0.000 1.032 634 E CA -0.420 55.983 56.400 0.007 0.000 0.889 634 E CB 1.313 31.007 29.700 -0.010 0.000 0.984 634 E HN 0.316 nan 8.360 nan 0.000 0.425 635 V N 3.658 123.598 119.914 0.043 0.000 2.530 635 V HA -0.019 4.101 4.120 -0.000 0.000 0.282 635 V C 1.146 177.251 176.094 0.017 0.000 1.048 635 V CA 0.528 62.851 62.300 0.040 0.000 0.997 635 V CB 1.337 33.227 31.823 0.111 0.000 0.987 635 V HN 0.853 nan 8.190 nan 0.000 0.477 636 S N 4.391 120.076 115.700 -0.025 0.000 2.502 636 S HA 0.317 4.787 4.470 -0.000 0.000 0.215 636 S C 0.677 175.263 174.600 -0.023 0.000 1.009 636 S CA -0.299 57.883 58.200 -0.031 0.000 0.908 636 S CB 0.415 63.580 63.200 -0.058 0.000 0.801 636 S HN 0.604 nan 8.310 nan 0.000 0.505 637 R N 0.152 120.646 120.500 -0.009 0.000 2.643 637 R HA 0.549 4.889 4.340 -0.000 0.000 0.269 637 R C -1.808 174.490 176.300 -0.003 0.000 1.037 637 R CA -0.461 55.626 56.100 -0.022 0.000 0.894 637 R CB 1.632 32.013 30.300 0.134 0.000 1.238 637 R HN 0.235 nan 8.270 nan 0.000 0.459 638 L N 2.372 123.460 121.223 -0.225 0.000 2.365 638 L HA 0.623 4.963 4.340 -0.000 0.000 0.273 638 L C -1.063 175.593 176.870 -0.356 0.000 1.000 638 L CA -0.734 54.038 54.840 -0.112 0.000 0.819 638 L CB 1.414 43.431 42.059 -0.071 0.000 1.284 638 L HN 0.462 nan 8.230 nan 0.000 0.418 639 F N 3.282 123.341 119.950 0.182 0.000 2.828 639 F HA 0.409 4.936 4.527 -0.000 0.000 0.355 639 F C -0.211 175.790 175.800 0.336 0.000 1.200 639 F CA -0.433 57.720 58.000 0.255 0.000 1.062 639 F CB 1.141 40.295 39.000 0.258 0.000 1.351 639 F HN 0.135 nan 8.300 nan 0.000 0.504 640 L N 2.407 123.837 121.223 0.345 0.000 2.371 640 L HA 0.300 4.640 4.340 -0.000 0.000 0.272 640 L C 0.844 177.807 176.870 0.156 0.000 1.124 640 L CA -0.578 54.386 54.840 0.206 0.000 0.816 640 L CB 0.668 42.776 42.059 0.080 0.000 1.129 640 L HN 0.514 nan 8.230 nan 0.000 0.448 641 E N 5.276 125.347 120.200 -0.215 0.000 2.415 641 E HA -0.010 4.340 4.350 -0.000 0.000 0.263 641 E C -1.624 174.764 176.600 -0.354 0.000 0.995 641 E CA -1.249 54.667 56.400 -0.807 0.000 0.915 641 E CB 1.186 30.322 29.700 -0.941 0.000 0.951 641 E HN 0.353 nan 8.360 nan 0.000 0.449 642 P HA -0.131 nan 4.420 nan 0.000 0.221 642 P C 0.748 178.000 177.300 -0.080 0.000 1.145 642 P CA 1.243 64.287 63.100 -0.095 0.000 0.795 642 P CB 0.031 31.718 31.700 -0.021 0.000 0.775 643 T N -4.007 110.479 114.554 -0.113 0.000 3.275 643 T HA 0.366 4.716 4.350 -0.000 0.000 0.265 643 T C 0.609 175.282 174.700 -0.044 0.000 0.978 643 T CA -0.700 61.367 62.100 -0.055 0.000 0.923 643 T CB -0.611 68.236 68.868 -0.036 0.000 1.126 643 T HN -0.030 nan 8.240 nan 0.000 0.538 644 R N -0.150 120.315 120.500 -0.059 0.000 3.953 644 R HA -0.108 4.231 4.340 -0.000 0.000 0.340 644 R C -0.420 175.845 176.300 -0.059 0.000 1.195 644 R CA 0.587 56.660 56.100 -0.046 0.000 0.929 644 R CB -1.187 29.101 30.300 -0.020 0.000 1.402 644 R HN 0.355 nan 8.270 nan 0.000 0.540 645 K N 1.056 121.397 120.400 -0.099 0.000 2.126 645 K HA 0.087 4.407 4.320 -0.000 0.000 0.257 645 K C 0.238 176.725 176.600 -0.188 0.000 1.007 645 K CA -0.466 55.745 56.287 -0.128 0.000 0.928 645 K CB 0.523 32.937 32.500 -0.143 0.000 1.013 645 K HN -0.058 nan 8.250 nan 0.000 0.473 646 D N 2.059 122.354 120.400 -0.176 0.000 2.608 646 D HA 0.227 4.867 4.640 -0.000 0.000 0.224 646 D C -0.712 175.459 176.300 -0.215 0.000 1.123 646 D CA 0.067 53.977 54.000 -0.149 0.000 1.030 646 D CB -0.823 39.909 40.800 -0.113 0.000 1.093 646 D HN 0.395 nan 8.370 nan 0.000 0.497 647 I N 0.506 120.928 120.570 -0.247 0.000 2.753 647 I HA 0.606 4.776 4.170 -0.000 0.000 0.291 647 I C -2.042 174.012 176.117 -0.105 0.000 1.425 647 I CA -0.433 60.724 61.300 -0.239 0.000 1.039 647 I CB 1.576 39.266 38.000 -0.517 0.000 1.349 647 I HN 0.176 nan 8.210 nan 0.000 0.430 648 A N 6.947 129.807 122.820 0.067 0.000 2.594 648 A HA 0.809 5.129 4.320 -0.000 0.000 0.295 648 A C -2.179 175.586 177.584 0.301 0.000 1.071 648 A CA -0.553 51.628 52.037 0.239 0.000 0.685 648 A CB 1.734 20.808 19.000 0.124 0.000 1.285 648 A HN 0.658 nan 8.150 nan 0.000 0.405 649 L N 0.863 122.335 121.223 0.415 0.000 2.331 649 L HA 0.675 5.015 4.340 -0.000 0.000 0.275 649 L C -1.111 176.014 176.870 0.425 0.000 1.022 649 L CA -0.674 54.368 54.840 0.337 0.000 0.812 649 L CB 1.722 43.865 42.059 0.140 0.000 1.257 649 L HN 0.645 nan 8.230 nan 0.000 0.435 650 L N 3.559 125.000 121.223 0.363 0.000 2.376 650 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 650 L C -0.322 176.623 176.870 0.124 0.000 0.987 650 L CA -0.559 54.423 54.840 0.236 0.000 0.828 650 L CB 1.692 43.804 42.059 0.090 0.000 1.249 650 L HN 0.444 nan 8.230 nan 0.000 0.409 651 K N 3.665 124.008 120.400 -0.095 0.000 2.172 651 K HA 0.558 4.878 4.320 -0.000 0.000 0.276 651 K C -0.877 175.529 176.600 -0.323 0.000 1.013 651 K CA -0.591 55.295 56.287 -0.669 0.000 0.913 651 K CB 1.172 33.122 32.500 -0.916 0.000 1.055 651 K HN 0.535 nan 8.250 nan 0.000 0.461 652 L N 2.603 123.627 121.223 -0.333 0.000 2.312 652 L HA 0.104 4.444 4.340 -0.000 0.000 0.281 652 L C 1.776 178.553 176.870 -0.154 0.000 1.070 652 L CA -0.282 54.458 54.840 -0.167 0.000 0.805 652 L CB 1.507 43.496 42.059 -0.117 0.000 1.174 652 L HN 0.777 nan 8.230 nan 0.000 0.434 653 S N 0.986 116.632 115.700 -0.089 0.000 2.465 653 S HA -0.087 4.383 4.470 -0.000 0.000 0.241 653 S C 0.600 175.161 174.600 -0.065 0.000 1.000 653 S CA 0.712 58.871 58.200 -0.070 0.000 0.964 653 S CB -0.191 62.984 63.200 -0.041 0.000 0.763 653 S HN 0.790 nan 8.310 nan 0.000 0.512 654 S N -0.271 115.390 115.700 -0.066 0.000 2.543 654 S HA 0.621 5.090 4.470 -0.000 0.000 0.273 654 S C -3.511 171.059 174.600 -0.050 0.000 1.152 654 S CA -1.518 56.652 58.200 -0.050 0.000 0.910 654 S CB 1.288 64.471 63.200 -0.029 0.000 1.105 654 S HN 0.040 nan 8.310 nan 0.000 0.465 655 P HA 0.286 nan 4.420 nan 0.000 0.262 655 P C -0.343 176.951 177.300 -0.010 0.000 1.182 655 P CA 0.176 63.260 63.100 -0.026 0.000 0.761 655 P CB 0.155 31.850 31.700 -0.008 0.000 0.795 656 A N 3.760 126.580 122.820 -0.000 0.000 2.401 656 A HA 0.263 4.583 4.320 -0.000 0.000 0.259 656 A C 0.029 177.618 177.584 0.009 0.000 1.103 656 A CA -0.421 51.621 52.037 0.008 0.000 0.789 656 A CB 0.062 19.076 19.000 0.022 0.000 1.035 656 A HN 0.395 nan 8.150 nan 0.000 0.491 657 V N 4.753 124.667 119.914 -0.000 0.000 2.415 657 V HA 0.027 4.147 4.120 -0.000 0.000 0.267 657 V C 0.181 176.252 176.094 -0.039 0.000 1.042 657 V CA -0.320 61.976 62.300 -0.008 0.000 1.000 657 V CB 0.110 31.928 31.823 -0.008 0.000 1.015 657 V HN 0.589 nan 8.190 nan 0.000 0.478 658 I N 6.445 126.994 120.570 -0.036 0.000 2.483 658 I HA 0.159 4.328 4.170 -0.000 0.000 0.291 658 I C 1.027 176.958 176.117 -0.310 0.000 1.112 658 I CA 0.661 61.894 61.300 -0.112 0.000 1.350 658 I CB -0.179 37.823 38.000 0.003 0.000 1.419 658 I HN 0.820 nan 8.210 nan 0.000 0.523 659 T N 1.831 116.107 114.554 -0.465 0.000 2.708 659 T HA 0.328 4.678 4.350 -0.000 0.000 0.256 659 T C 0.870 174.923 174.700 -1.079 0.000 0.946 659 T CA -0.393 61.329 62.100 -0.630 0.000 1.039 659 T CB 1.334 70.020 68.868 -0.303 0.000 1.557 659 T HN 0.525 nan 8.240 nan 0.000 0.576 660 D N -0.642 119.382 120.400 -0.627 0.000 2.349 660 D HA 0.059 4.699 4.640 -0.000 0.000 0.215 660 D C 0.993 177.133 176.300 -0.267 0.000 1.016 660 D CA 0.346 54.133 54.000 -0.354 0.000 0.870 660 D CB -0.058 40.710 40.800 -0.052 0.000 0.917 660 D HN 0.660 nan 8.370 nan 0.000 0.524 661 K N -0.223 119.984 120.400 -0.322 0.000 2.447 661 K HA 0.294 4.614 4.320 -0.000 0.000 0.205 661 K C -0.673 175.820 176.600 -0.179 0.000 1.059 661 K CA -0.125 55.995 56.287 -0.278 0.000 1.065 661 K CB 2.465 34.633 32.500 -0.553 0.000 0.885 661 K HN -0.104 nan 8.250 nan 0.000 0.545 662 V N 2.487 122.283 119.914 -0.197 0.000 2.555 662 V HA 0.428 4.548 4.120 -0.000 0.000 0.283 662 V C -1.137 174.896 176.094 -0.101 0.000 1.020 662 V CA -0.627 61.614 62.300 -0.098 0.000 0.883 662 V CB 1.339 33.122 31.823 -0.067 0.000 1.030 662 V HN 0.129 nan 8.190 nan 0.000 0.448 663 I N 6.089 126.675 120.570 0.027 0.000 2.722 663 I HA 0.503 4.672 4.170 -0.000 0.000 0.295 663 I C -2.759 173.550 176.117 0.320 0.000 1.161 663 I CA -2.116 59.266 61.300 0.138 0.000 1.032 663 I CB 3.595 41.707 38.000 0.187 0.000 1.244 663 I HN 0.368 nan 8.210 nan 0.000 0.421 664 P HA 0.271 nan 4.420 nan 0.000 0.274 664 P C -0.817 176.631 177.300 0.247 0.000 1.231 664 P CA -0.300 62.958 63.100 0.262 0.000 0.790 664 P CB 0.833 32.627 31.700 0.157 0.000 0.951 665 A N 1.801 124.650 122.820 0.049 0.000 2.271 665 A HA 0.416 4.736 4.320 -0.000 0.000 0.288 665 A C 0.067 177.514 177.584 -0.227 0.000 1.094 665 A CA -0.295 51.484 52.037 -0.430 0.000 0.828 665 A CB 0.006 18.438 19.000 -0.948 0.000 1.091 665 A HN 0.598 nan 8.150 nan 0.000 0.493 666 c N 0.193 118.639 118.600 -0.256 0.000 2.443 666 c HA 0.573 5.143 4.570 -0.000 0.000 0.369 666 c C 0.381 174.380 174.090 -0.152 0.000 1.241 666 c CA -0.361 55.876 56.329 -0.154 0.000 2.413 666 c CB -0.334 42.092 42.510 -0.141 0.000 2.451 666 c HN 0.672 nan 8.230 nan 0.000 0.595 667 L N 3.248 124.402 121.223 -0.114 0.000 2.330 667 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 667 L C -1.911 174.894 176.870 -0.109 0.000 1.013 667 L CA -1.368 53.417 54.840 -0.092 0.000 0.816 667 L CB 1.548 43.567 42.059 -0.067 0.000 1.287 667 L HN 0.484 nan 8.230 nan 0.000 0.435 668 P HA 0.169 nan 4.420 nan 0.000 0.278 668 P C -0.801 176.436 177.300 -0.104 0.000 1.266 668 P CA -0.500 62.517 63.100 -0.138 0.000 0.807 668 P CB 1.097 32.791 31.700 -0.009 0.000 1.094 669 S N 0.103 115.707 115.700 -0.159 0.000 2.592 669 S HA 0.342 4.811 4.470 -0.000 0.000 0.271 669 S C -2.385 172.231 174.600 0.026 0.000 1.326 669 S CA -1.212 56.946 58.200 -0.071 0.000 1.024 669 S CB -0.808 62.339 63.200 -0.088 0.000 0.921 669 S HN 0.273 nan 8.310 nan 0.000 0.527 670 P HA 0.062 nan 4.420 nan 0.000 0.263 670 P C -0.042 177.286 177.300 0.047 0.000 1.175 670 P CA 0.568 63.682 63.100 0.024 0.000 0.761 670 P CB -0.338 31.362 31.700 0.000 0.000 0.794 671 N N -1.180 117.535 118.700 0.025 0.000 2.681 671 N HA -0.297 4.443 4.740 -0.000 0.000 0.250 671 N C -0.236 175.301 175.510 0.046 0.000 1.133 671 N CA 0.110 53.164 53.050 0.007 0.000 0.732 671 N CB -1.434 37.039 38.487 -0.024 0.000 1.107 671 N HN 0.503 nan 8.380 nan 0.000 0.559 672 Y N 1.143 121.425 120.300 -0.030 0.000 2.597 672 Y HA 0.232 4.781 4.550 -0.000 0.000 0.336 672 Y C 0.114 176.002 175.900 -0.020 0.000 1.216 672 Y CA 0.002 58.087 58.100 -0.025 0.000 1.463 672 Y CB 0.733 39.178 38.460 -0.026 0.000 1.303 672 Y HN -0.108 nan 8.280 nan 0.000 0.576 673 V N 8.419 127.916 119.914 -0.696 0.000 2.293 673 V HA 0.143 4.263 4.120 -0.000 0.000 0.275 673 V C -0.389 175.285 176.094 -0.701 0.000 1.021 673 V CA -1.084 60.918 62.300 -0.498 0.000 0.815 673 V CB 0.979 32.629 31.823 -0.289 0.000 1.025 673 V HN 0.712 nan 8.190 nan 0.000 0.448 674 V N 6.348 126.008 119.914 -0.423 0.000 2.584 674 V HA 0.333 4.453 4.120 -0.000 0.000 0.303 674 V C 1.134 177.124 176.094 -0.173 0.000 1.035 674 V CA 0.314 62.485 62.300 -0.216 0.000 1.172 674 V CB 0.820 32.641 31.823 -0.003 0.000 0.896 674 V HN 1.063 nan 8.190 nan 0.000 0.486 675 A N 5.212 127.954 122.820 -0.130 0.000 2.520 675 A HA 0.129 4.449 4.320 -0.000 0.000 0.235 675 A C 0.409 177.958 177.584 -0.058 0.000 1.065 675 A CA 0.118 52.104 52.037 -0.086 0.000 0.764 675 A CB -0.099 18.878 19.000 -0.039 0.000 1.002 675 A HN 1.056 nan 8.150 nan 0.000 0.502 676 D N 0.209 120.576 120.400 -0.055 0.000 2.488 676 D HA 0.147 4.787 4.640 -0.000 0.000 0.238 676 D C 0.955 177.233 176.300 -0.037 0.000 1.138 676 D CA 1.108 55.080 54.000 -0.046 0.000 0.873 676 D CB 0.053 40.830 40.800 -0.039 0.000 1.183 676 D HN 0.594 nan 8.370 nan 0.000 0.458 677 R N 0.784 121.257 120.500 -0.045 0.000 3.963 677 R HA -0.150 4.190 4.340 -0.000 0.000 0.394 677 R C -0.302 175.976 176.300 -0.036 0.000 1.131 677 R CA 0.948 57.023 56.100 -0.042 0.000 1.059 677 R CB -2.301 27.983 30.300 -0.027 0.000 1.614 677 R HN 0.489 nan 8.270 nan 0.000 0.546 678 T N 1.670 116.203 114.554 -0.034 0.000 2.916 678 T HA 0.079 4.429 4.350 -0.000 0.000 0.303 678 T C 0.287 174.961 174.700 -0.043 0.000 1.025 678 T CA -0.191 61.901 62.100 -0.014 0.000 1.142 678 T CB 0.973 69.844 68.868 0.005 0.000 0.947 678 T HN -0.011 nan 8.240 nan 0.000 0.544 679 E N 1.980 122.161 120.200 -0.031 0.000 2.223 679 E HA 0.312 4.662 4.350 -0.000 0.000 0.282 679 E C -0.386 176.146 176.600 -0.114 0.000 1.046 679 E CA -0.171 56.166 56.400 -0.104 0.000 0.857 679 E CB 0.544 30.202 29.700 -0.070 0.000 1.055 679 E HN 0.611 nan 8.360 nan 0.000 0.409 680 c N 2.568 121.004 118.600 -0.273 0.000 2.973 680 c HA 0.662 5.232 4.570 -0.000 0.000 0.329 680 c C -0.543 173.224 174.090 -0.538 0.000 1.327 680 c CA -0.783 55.421 56.329 -0.208 0.000 1.632 680 c CB 0.796 43.217 42.510 -0.148 0.000 2.098 680 c HN 0.637 nan 8.230 nan 0.000 0.469 681 F N 0.881 120.784 119.950 -0.078 0.000 2.569 681 F HA 0.596 5.123 4.527 -0.000 0.000 0.312 681 F C -0.203 175.410 175.800 -0.311 0.000 1.109 681 F CA -0.545 57.340 58.000 -0.192 0.000 0.919 681 F CB 1.250 40.073 39.000 -0.295 0.000 1.211 681 F HN 0.438 nan 8.300 nan 0.000 0.446 682 I N 3.671 124.181 120.570 -0.101 0.000 2.339 682 I HA 0.536 4.706 4.170 -0.000 0.000 0.290 682 I C -0.519 175.501 176.117 -0.161 0.000 0.994 682 I CA -0.024 61.192 61.300 -0.139 0.000 1.191 682 I CB 0.906 38.876 38.000 -0.051 0.000 1.343 682 I HN 0.743 nan 8.210 nan 0.000 0.458 683 T N 2.937 117.332 114.554 -0.264 0.000 2.932 683 T HA 0.976 5.326 4.350 -0.000 0.000 0.289 683 T C -0.108 174.462 174.700 -0.217 0.000 1.039 683 T CA -0.452 61.437 62.100 -0.352 0.000 1.024 683 T CB 1.968 70.406 68.868 -0.716 0.000 1.090 683 T HN 1.040 nan 8.240 nan 0.000 0.496 684 G N -0.384 108.242 108.800 -0.290 0.000 2.337 684 G HA2 0.266 4.225 3.960 -0.000 0.000 0.298 684 G HA3 0.266 4.225 3.960 -0.000 0.000 0.298 684 G C -0.545 174.172 174.900 -0.305 0.000 1.335 684 G CA -0.668 44.294 45.100 -0.230 0.000 0.875 684 G HN 0.650 nan 8.290 nan 0.000 0.579 685 W N 0.196 121.539 121.300 0.071 0.000 2.574 685 W HA 0.376 5.036 4.660 -0.000 0.000 0.282 685 W C 1.619 178.216 176.519 0.129 0.000 1.197 685 W CA 1.626 58.992 57.345 0.035 0.000 1.376 685 W CB -0.129 29.258 29.460 -0.122 0.000 1.091 685 W HN 1.649 nan 8.180 nan 0.000 0.569 686 G N 1.626 110.692 108.800 0.443 0.000 2.804 686 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.230 686 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.230 686 G C 0.288 175.386 174.900 0.330 0.000 1.386 686 G CA 0.371 45.700 45.100 0.382 0.000 0.875 686 G HN 0.384 nan 8.290 nan 0.000 0.557 687 E N -2.362 117.985 120.200 0.245 0.000 2.639 687 E HA 0.235 4.585 4.350 -0.000 0.000 0.225 687 E C 0.254 176.910 176.600 0.093 0.000 0.921 687 E CA 0.283 56.789 56.400 0.176 0.000 1.184 687 E CB 0.882 30.693 29.700 0.185 0.000 1.160 687 E HN 0.411 nan 8.360 nan 0.000 0.547 688 T N 1.396 115.990 114.554 0.067 0.000 2.770 688 T HA 0.292 4.642 4.350 -0.000 0.000 0.297 688 T C 0.041 174.768 174.700 0.045 0.000 0.997 688 T CA -0.236 61.879 62.100 0.024 0.000 0.949 688 T CB 1.589 70.447 68.868 -0.017 0.000 0.941 688 T HN 0.016 nan 8.240 nan 0.000 0.457 689 Q N 1.527 121.343 119.800 0.026 0.000 2.123 689 Q HA 0.369 4.709 4.340 -0.000 0.000 0.244 689 Q C 1.533 177.505 176.000 -0.047 0.000 0.769 689 Q CA 0.515 56.334 55.803 0.026 0.000 0.938 689 Q CB 0.927 29.687 28.738 0.037 0.000 1.170 689 Q HN 0.987 nan 8.270 nan 0.000 0.469 690 G N 0.217 108.962 108.800 -0.092 0.000 2.720 690 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.293 690 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.293 690 G C 0.784 175.482 174.900 -0.337 0.000 1.256 690 G CA 0.891 45.866 45.100 -0.209 0.000 0.974 690 G HN 0.243 nan 8.290 nan 0.000 0.551 691 T N 0.919 115.050 114.554 -0.704 0.000 3.029 691 T HA 0.417 4.767 4.350 -0.000 0.000 0.256 691 T C 0.213 174.641 174.700 -0.452 0.000 0.914 691 T CA 0.502 62.251 62.100 -0.585 0.000 0.880 691 T CB 0.312 68.824 68.868 -0.593 0.000 1.246 691 T HN 0.404 nan 8.240 nan 0.000 0.523 692 F N 0.994 120.964 119.950 0.035 0.000 2.379 692 F HA 0.597 5.123 4.527 -0.000 0.000 0.332 692 F C 1.640 177.467 175.800 0.045 0.000 1.096 692 F CA -0.762 57.261 58.000 0.038 0.000 1.105 692 F CB -0.009 39.012 39.000 0.035 0.000 1.189 692 F HN 0.146 nan 8.300 nan 0.000 0.515 693 G N 0.487 109.422 108.800 0.225 0.000 2.186 693 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.266 693 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.266 693 G C 0.428 175.395 174.900 0.111 0.000 0.982 693 G CA -0.038 45.152 45.100 0.151 0.000 0.670 693 G HN 1.222 nan 8.290 nan 0.000 0.533 694 A N -0.505 122.369 122.820 0.090 0.000 2.584 694 A HA 0.542 4.862 4.320 -0.000 0.000 0.239 694 A C 2.159 179.795 177.584 0.087 0.000 1.043 694 A CA 2.003 54.084 52.037 0.074 0.000 0.756 694 A CB -0.326 18.696 19.000 0.038 0.000 0.963 694 A HN 2.440 nan 8.150 nan 0.000 0.511 695 G N 0.824 109.694 108.800 0.117 0.000 2.179 695 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.260 695 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.260 695 G C 0.044 175.063 174.900 0.199 0.000 0.977 695 G CA 0.443 45.619 45.100 0.127 0.000 0.641 695 G HN 0.755 nan 8.290 nan 0.000 0.533 696 L N -0.052 121.258 121.223 0.145 0.000 2.352 696 L HA 0.711 5.051 4.340 -0.000 0.000 0.269 696 L C 0.692 177.430 176.870 -0.220 0.000 1.034 696 L CA -1.224 53.585 54.840 -0.051 0.000 0.806 696 L CB 1.173 43.170 42.059 -0.104 0.000 1.244 696 L HN 0.162 nan 8.230 nan 0.000 0.447 697 L N 2.141 122.971 121.223 -0.654 0.000 2.410 697 L HA 0.174 4.514 4.340 -0.000 0.000 0.273 697 L C -0.000 176.643 176.870 -0.379 0.000 1.144 697 L CA 0.481 54.754 54.840 -0.945 0.000 0.863 697 L CB 0.052 41.627 42.059 -0.807 0.000 1.140 697 L HN 0.496 nan 8.230 nan 0.000 0.463 698 K N 3.432 123.647 120.400 -0.308 0.000 2.280 698 K HA 0.673 4.993 4.320 -0.000 0.000 0.234 698 K C -0.970 175.591 176.600 -0.065 0.000 1.028 698 K CA -0.625 55.608 56.287 -0.089 0.000 0.882 698 K CB 1.380 33.865 32.500 -0.025 0.000 1.194 698 K HN 0.733 nan 8.250 nan 0.000 0.458 699 E N -0.655 119.564 120.200 0.032 0.000 2.433 699 E HA 0.795 5.145 4.350 -0.000 0.000 0.278 699 E C -1.707 174.978 176.600 0.142 0.000 0.976 699 E CA -1.450 54.983 56.400 0.054 0.000 0.793 699 E CB 1.949 31.744 29.700 0.159 0.000 1.311 699 E HN 0.451 nan 8.360 nan 0.000 0.460 700 A N 1.495 124.433 122.820 0.198 0.000 2.488 700 A HA 0.353 4.673 4.320 -0.000 0.000 0.295 700 A C -1.370 176.296 177.584 0.136 0.000 1.045 700 A CA -0.677 51.470 52.037 0.183 0.000 0.703 700 A CB 1.976 21.043 19.000 0.111 0.000 1.271 700 A HN 0.596 nan 8.150 nan 0.000 0.400 701 Q N 2.013 121.837 119.800 0.041 0.000 2.337 701 Q HA 0.618 4.958 4.340 -0.000 0.000 0.255 701 Q C -1.590 174.263 176.000 -0.245 0.000 0.997 701 Q CA -0.109 55.464 55.803 -0.384 0.000 0.925 701 Q CB 0.329 28.903 28.738 -0.273 0.000 1.212 701 Q HN 0.660 nan 8.270 nan 0.000 0.436 702 L N 7.533 128.546 121.223 -0.351 0.000 2.343 702 L HA 0.585 4.924 4.340 -0.000 0.000 0.278 702 L C -2.264 174.424 176.870 -0.302 0.000 0.996 702 L CA -2.310 52.338 54.840 -0.320 0.000 0.831 702 L CB 1.737 43.641 42.059 -0.259 0.000 1.232 702 L HN 0.593 nan 8.230 nan 0.000 0.413 703 P HA 0.101 nan 4.420 nan 0.000 0.278 703 P C -0.464 176.735 177.300 -0.167 0.000 1.238 703 P CA -0.322 62.668 63.100 -0.183 0.000 0.794 703 P CB 1.946 33.568 31.700 -0.131 0.000 0.955 704 V N 3.197 123.039 119.914 -0.119 0.000 2.583 704 V HA 0.358 4.478 4.120 -0.000 0.000 0.287 704 V C -0.235 175.807 176.094 -0.087 0.000 1.051 704 V CA -0.370 61.872 62.300 -0.097 0.000 1.010 704 V CB -0.260 31.520 31.823 -0.072 0.000 0.988 704 V HN 0.276 nan 8.190 nan 0.000 0.478 705 I N 6.241 126.760 120.570 -0.086 0.000 2.330 705 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 705 I C 0.581 176.662 176.117 -0.061 0.000 1.001 705 I CA -0.519 60.728 61.300 -0.088 0.000 1.193 705 I CB 1.392 39.314 38.000 -0.130 0.000 1.345 705 I HN 0.872 nan 8.210 nan 0.000 0.461 706 E N 5.888 126.058 120.200 -0.051 0.000 2.452 706 E HA -0.022 4.328 4.350 -0.000 0.000 0.261 706 E C 0.075 176.660 176.600 -0.025 0.000 0.987 706 E CA -0.160 56.217 56.400 -0.039 0.000 0.926 706 E CB 0.521 30.199 29.700 -0.036 0.000 0.934 706 E HN 0.625 nan 8.360 nan 0.000 0.452 707 N N 2.854 121.543 118.700 -0.018 0.000 2.096 707 N HA -0.261 4.479 4.740 -0.000 0.000 0.195 707 N C 1.249 176.766 175.510 0.011 0.000 1.017 707 N CA 2.027 55.076 53.050 -0.003 0.000 0.870 707 N CB -0.109 38.376 38.487 -0.003 0.000 1.024 707 N HN 0.522 nan 8.380 nan 0.000 0.434 708 K N 0.517 120.922 120.400 0.009 0.000 2.063 708 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 708 K C 2.095 178.723 176.600 0.047 0.000 1.048 708 K CA 1.183 57.485 56.287 0.024 0.000 0.928 708 K CB -0.144 32.365 32.500 0.015 0.000 0.713 708 K HN 0.061 nan 8.250 nan 0.000 0.442 709 V N 0.828 120.765 119.914 0.037 0.000 2.407 709 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 709 V C 2.442 178.586 176.094 0.082 0.000 1.041 709 V CA 1.218 63.556 62.300 0.063 0.000 1.040 709 V CB -0.264 31.569 31.823 0.016 0.000 0.671 709 V HN 0.511 nan 8.190 nan 0.000 0.455 710 c N 0.859 119.467 118.600 0.013 0.000 2.411 710 c HA -0.174 4.396 4.570 -0.000 0.000 0.279 710 c C 2.426 176.577 174.090 0.100 0.000 1.288 710 c CA 1.768 58.095 56.329 -0.004 0.000 1.764 710 c CB -1.701 40.794 42.510 -0.025 0.000 1.974 710 c HN 0.662 nan 8.230 nan 0.000 0.498 711 N N -0.648 118.110 118.700 0.097 0.000 2.467 711 N HA 0.057 4.797 4.740 -0.000 0.000 0.184 711 N C 0.488 176.082 175.510 0.139 0.000 1.106 711 N CA -0.182 52.929 53.050 0.102 0.000 0.892 711 N CB 0.031 38.557 38.487 0.065 0.000 0.969 711 N HN 0.526 nan 8.380 nan 0.000 0.454 712 R N 0.138 120.759 120.500 0.203 0.000 2.758 712 R HA -0.146 4.194 4.340 -0.000 0.000 0.263 712 R C 0.848 177.227 176.300 0.132 0.000 1.010 712 R CA 0.038 56.253 56.100 0.191 0.000 1.114 712 R CB 0.237 30.689 30.300 0.254 0.000 0.985 712 R HN 0.226 nan 8.270 nan 0.000 0.439 713 Y N 2.399 122.679 120.300 -0.033 0.000 2.040 713 Y HA -0.311 4.239 4.550 -0.000 0.000 0.275 713 Y C 1.923 177.732 175.900 -0.151 0.000 1.171 713 Y CA 2.401 60.456 58.100 -0.074 0.000 1.123 713 Y CB -0.015 38.397 38.460 -0.079 0.000 0.963 713 Y HN 0.655 nan 8.280 nan 0.000 0.493 714 E N -0.981 119.009 120.200 -0.350 0.000 2.533 714 E HA -0.088 4.261 4.350 -0.000 0.000 0.201 714 E C 0.500 176.675 176.600 -0.709 0.000 1.097 714 E CA 0.650 56.688 56.400 -0.603 0.000 0.887 714 E CB -0.640 28.681 29.700 -0.631 0.000 0.855 714 E HN 0.541 nan 8.360 nan 0.000 0.540 715 F N -0.440 119.449 119.950 -0.102 0.000 2.071 715 F HA 0.213 4.739 4.527 -0.000 0.000 0.206 715 F C 1.391 177.138 175.800 -0.088 0.000 1.258 715 F CA -0.887 57.070 58.000 -0.071 0.000 1.283 715 F CB 0.037 39.021 39.000 -0.026 0.000 1.834 715 F HN -0.187 nan 8.300 nan 0.000 0.216 716 L N 0.879 122.213 121.223 0.185 0.000 2.611 716 L HA 0.195 4.535 4.340 -0.000 0.000 0.229 716 L C -0.054 176.832 176.870 0.027 0.000 1.137 716 L CA 0.188 55.068 54.840 0.066 0.000 0.901 716 L CB -0.833 41.260 42.059 0.056 0.000 1.098 716 L HN 0.361 nan 8.230 nan 0.000 0.456 717 N N 1.470 120.181 118.700 0.018 0.000 2.678 717 N HA -0.225 4.515 4.740 -0.000 0.000 0.268 717 N C 1.183 176.719 175.510 0.045 0.000 1.010 717 N CA 0.931 53.993 53.050 0.020 0.000 0.784 717 N CB -0.974 37.480 38.487 -0.055 0.000 0.905 717 N HN 0.549 nan 8.380 nan 0.000 0.552 718 G N -0.051 108.782 108.800 0.056 0.000 2.180 718 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.263 718 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.263 718 G C 1.137 176.054 174.900 0.030 0.000 0.989 718 G CA 0.872 45.998 45.100 0.044 0.000 0.692 718 G HN 0.675 nan 8.290 nan 0.000 0.526 719 R N -0.894 119.621 120.500 0.024 0.000 2.240 719 R HA 0.200 4.540 4.340 -0.000 0.000 0.203 719 R C 0.903 177.212 176.300 0.014 0.000 1.011 719 R CA 0.547 56.656 56.100 0.015 0.000 1.007 719 R CB 0.382 30.686 30.300 0.007 0.000 0.911 719 R HN 0.350 nan 8.270 nan 0.000 0.468 720 V N 2.941 122.866 119.914 0.019 0.000 2.427 720 V HA 0.044 4.164 4.120 -0.000 0.000 0.268 720 V C 0.324 176.428 176.094 0.017 0.000 1.046 720 V CA -0.051 62.260 62.300 0.018 0.000 0.970 720 V CB 1.053 32.888 31.823 0.020 0.000 1.001 720 V HN 0.135 nan 8.190 nan 0.000 0.476 721 Q N 2.628 122.440 119.800 0.019 0.000 2.171 721 Q HA 0.295 4.635 4.340 -0.000 0.000 0.217 721 Q C 1.640 177.648 176.000 0.013 0.000 0.995 721 Q CA 0.151 55.962 55.803 0.014 0.000 0.979 721 Q CB 0.901 29.648 28.738 0.015 0.000 1.152 721 Q HN 0.809 nan 8.270 nan 0.000 0.525 722 S N -1.136 114.562 115.700 -0.003 0.000 2.442 722 S HA -0.121 4.349 4.470 -0.000 0.000 0.236 722 S C 1.367 175.961 174.600 -0.010 0.000 1.007 722 S CA 1.566 59.756 58.200 -0.017 0.000 0.965 722 S CB -0.511 62.664 63.200 -0.040 0.000 0.773 722 S HN 0.692 nan 8.310 nan 0.000 0.504 723 T N -1.564 113.000 114.554 0.015 0.000 3.129 723 T HA 0.369 4.719 4.350 -0.000 0.000 0.251 723 T C 0.038 174.845 174.700 0.178 0.000 1.117 723 T CA -0.187 61.964 62.100 0.085 0.000 1.034 723 T CB -0.181 68.771 68.868 0.140 0.000 0.968 723 T HN 0.428 nan 8.240 nan 0.000 0.526 724 E N 0.573 120.833 120.200 0.100 0.000 2.392 724 E HA 0.754 5.104 4.350 -0.000 0.000 0.269 724 E C -1.170 175.475 176.600 0.076 0.000 0.924 724 E CA -1.063 55.395 56.400 0.097 0.000 0.784 724 E CB 1.983 31.719 29.700 0.060 0.000 1.292 724 E HN 0.285 nan 8.360 nan 0.000 0.447 725 L N -2.258 119.021 121.223 0.094 0.000 2.469 725 L HA 0.810 5.150 4.340 -0.000 0.000 0.256 725 L C -1.364 175.572 176.870 0.109 0.000 1.006 725 L CA -0.872 54.013 54.840 0.076 0.000 0.832 725 L CB 1.239 43.338 42.059 0.066 0.000 1.421 725 L HN 0.588 nan 8.230 nan 0.000 0.410 726 c N 1.303 119.941 118.600 0.064 0.000 2.382 726 c HA 0.987 5.557 4.570 -0.000 0.000 0.327 726 c C 0.291 174.407 174.090 0.043 0.000 1.250 726 c CA -0.155 56.215 56.329 0.069 0.000 1.707 726 c CB 0.596 43.102 42.510 -0.006 0.000 2.272 726 c HN 1.115 nan 8.230 nan 0.000 0.506 727 A N 2.466 125.340 122.820 0.090 0.000 2.414 727 A HA 0.958 5.278 4.320 -0.000 0.000 0.286 727 A C -0.100 177.447 177.584 -0.061 0.000 1.073 727 A CA 0.464 52.478 52.037 -0.039 0.000 0.727 727 A CB 0.868 19.783 19.000 -0.141 0.000 1.215 727 A HN 1.877 nan 8.150 nan 0.000 0.430 728 G N 1.593 110.254 108.800 -0.231 0.000 2.398 728 G HA2 0.393 4.352 3.960 -0.000 0.000 0.251 728 G HA3 0.393 4.352 3.960 -0.000 0.000 0.251 728 G C -1.483 173.071 174.900 -0.577 0.000 1.277 728 G CA -0.826 44.030 45.100 -0.406 0.000 0.927 728 G HN 0.969 nan 8.290 nan 0.000 0.477 729 H N 0.047 119.084 119.070 -0.054 0.000 2.569 729 H HA 0.540 5.096 4.556 -0.000 0.000 0.357 729 H C 0.731 175.990 175.328 -0.115 0.000 1.153 729 H CA -0.620 55.385 56.048 -0.073 0.000 1.193 729 H CB 2.191 31.930 29.762 -0.039 0.000 1.602 729 H HN 0.288 nan 8.280 nan 0.000 0.523 730 L N 0.569 121.765 121.223 -0.045 0.000 2.446 730 L HA 0.274 4.614 4.340 -0.000 0.000 0.219 730 L C 0.704 177.604 176.870 0.050 0.000 1.116 730 L CA 0.391 55.120 54.840 -0.185 0.000 0.844 730 L CB 0.318 42.179 42.059 -0.330 0.000 0.970 730 L HN 0.527 nan 8.230 nan 0.000 0.457 731 A N -1.076 121.791 122.820 0.080 0.000 2.488 731 A HA 0.577 4.897 4.320 -0.000 0.000 0.295 731 A C 0.439 178.044 177.584 0.035 0.000 1.045 731 A CA 0.201 52.286 52.037 0.081 0.000 0.703 731 A CB 1.234 20.284 19.000 0.083 0.000 1.271 731 A HN 0.207 nan 8.150 nan 0.000 0.400 732 G N 0.902 109.712 108.800 0.017 0.000 2.182 732 G HA2 0.211 4.171 3.960 -0.000 0.000 0.248 732 G HA3 0.211 4.171 3.960 -0.000 0.000 0.248 732 G C 0.743 175.593 174.900 -0.082 0.000 1.042 732 G CA 0.624 45.703 45.100 -0.034 0.000 0.775 732 G HN 2.001 nan 8.290 nan 0.000 0.501 733 G N -1.376 107.421 108.800 -0.006 0.000 2.705 733 G HA2 0.749 4.709 3.960 -0.000 0.000 0.299 733 G HA3 0.749 4.709 3.960 -0.000 0.000 0.299 733 G C 0.325 175.252 174.900 0.045 0.000 1.315 733 G CA 0.282 45.403 45.100 0.034 0.000 1.045 733 G HN 0.551 nan 8.290 nan 0.000 0.517 734 T N -0.485 114.115 114.554 0.076 0.000 2.802 734 T HA 0.172 4.522 4.350 -0.000 0.000 0.305 734 T C 0.326 175.047 174.700 0.034 0.000 1.053 734 T CA 0.612 62.743 62.100 0.051 0.000 1.058 734 T CB 1.090 69.996 68.868 0.064 0.000 0.988 734 T HN 0.562 nan 8.240 nan 0.000 0.539 735 D N 0.173 120.581 120.400 0.012 0.000 2.593 735 D HA 0.188 4.828 4.640 -0.000 0.000 0.241 735 D C 0.069 176.347 176.300 -0.037 0.000 1.257 735 D CA -0.430 53.566 54.000 -0.007 0.000 0.828 735 D CB 0.026 40.823 40.800 -0.006 0.000 1.049 735 D HN 0.458 nan 8.370 nan 0.000 0.490 736 S N -1.500 114.177 115.700 -0.039 0.000 2.634 736 S HA 0.530 5.000 4.470 -0.000 0.000 0.296 736 S C -0.331 174.185 174.600 -0.139 0.000 1.104 736 S CA -0.834 57.309 58.200 -0.095 0.000 0.920 736 S CB 1.222 64.384 63.200 -0.064 0.000 1.111 736 S HN 0.135 nan 8.310 nan 0.000 0.493 737 c N 2.832 121.241 118.600 -0.320 0.000 2.349 737 c HA 0.447 5.017 4.570 -0.000 0.000 0.348 737 c C 0.659 174.642 174.090 -0.180 0.000 1.223 737 c CA -0.589 55.415 56.329 -0.542 0.000 1.746 737 c CB -1.403 40.166 42.510 -1.568 0.000 2.360 737 c HN 0.831 nan 8.230 nan 0.000 0.533 738 Q N 2.254 122.160 119.800 0.176 0.000 2.260 738 Q HA 0.594 4.934 4.340 -0.000 0.000 0.242 738 Q C 0.893 177.188 176.000 0.492 0.000 0.932 738 Q CA 0.189 56.166 55.803 0.291 0.000 0.891 738 Q CB 0.936 29.806 28.738 0.220 0.000 1.222 738 Q HN 1.029 nan 8.270 nan 0.000 0.453 739 G N 1.658 110.664 108.800 0.342 0.000 2.562 739 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.250 739 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.250 739 G C -1.129 174.006 174.900 0.391 0.000 1.269 739 G CA -0.274 44.994 45.100 0.281 0.000 0.919 739 G HN 0.708 nan 8.290 nan 0.000 0.574 740 D N 0.611 121.122 120.400 0.186 0.000 2.433 740 D HA 0.582 5.222 4.640 -0.000 0.000 0.236 740 D C 0.669 176.721 176.300 -0.412 0.000 1.026 740 D CA 0.362 54.382 54.000 0.033 0.000 0.884 740 D CB 1.745 42.636 40.800 0.151 0.000 1.384 740 D HN 0.980 nan 8.370 nan 0.000 0.477 741 A N 0.228 122.553 122.820 -0.824 0.000 2.546 741 A HA 0.412 4.732 4.320 -0.000 0.000 0.243 741 A C 1.360 178.720 177.584 -0.373 0.000 1.063 741 A CA 1.011 52.559 52.037 -0.815 0.000 0.757 741 A CB -0.260 18.400 19.000 -0.566 0.000 0.991 741 A HN 0.876 nan 8.150 nan 0.000 0.503 742 G N 1.654 110.287 108.800 -0.279 0.000 2.205 742 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.261 742 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.261 742 G C 1.027 175.880 174.900 -0.078 0.000 0.980 742 G CA 0.633 45.646 45.100 -0.146 0.000 0.632 742 G HN 2.012 nan 8.290 nan 0.000 0.533 743 G N 0.657 109.411 108.800 -0.076 0.000 2.667 743 G HA2 0.530 4.490 3.960 -0.000 0.000 0.250 743 G HA3 0.530 4.490 3.960 -0.000 0.000 0.250 743 G C -1.698 173.212 174.900 0.016 0.000 1.212 743 G CA -0.014 45.088 45.100 0.003 0.000 0.874 743 G HN 0.385 nan 8.290 nan 0.000 0.561 744 P HA 0.298 nan 4.420 nan 0.000 0.284 744 P C -0.948 176.305 177.300 -0.078 0.000 1.258 744 P CA -0.590 62.509 63.100 -0.001 0.000 0.824 744 P CB 1.880 33.621 31.700 0.068 0.000 1.038 745 L N 3.610 124.763 121.223 -0.117 0.000 2.427 745 L HA 0.333 4.673 4.340 -0.000 0.000 0.264 745 L C -0.657 176.140 176.870 -0.123 0.000 0.989 745 L CA -0.828 53.879 54.840 -0.222 0.000 0.865 745 L CB 1.172 42.963 42.059 -0.448 0.000 1.209 745 L HN 0.182 nan 8.230 nan 0.000 0.430 746 V N 1.568 121.450 119.914 -0.053 0.000 2.769 746 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 746 V C -0.221 176.001 176.094 0.214 0.000 1.058 746 V CA -0.631 61.704 62.300 0.059 0.000 0.952 746 V CB 1.777 33.659 31.823 0.097 0.000 1.019 746 V HN 0.780 nan 8.190 nan 0.000 0.445 747 c N 3.494 122.235 118.600 0.236 0.000 2.609 747 c HA 0.599 5.169 4.570 -0.000 0.000 0.313 747 c C -0.346 173.866 174.090 0.204 0.000 1.175 747 c CA -0.713 55.766 56.329 0.250 0.000 1.434 747 c CB 0.880 43.454 42.510 0.107 0.000 2.005 747 c HN 0.940 nan 8.230 nan 0.000 0.471 748 F N 2.028 121.966 119.950 -0.020 0.000 2.484 748 F HA 0.297 4.824 4.527 -0.000 0.000 0.360 748 F C 1.068 176.779 175.800 -0.149 0.000 1.101 748 F CA 0.541 58.333 58.000 -0.348 0.000 1.251 748 F CB 0.687 39.423 39.000 -0.440 0.000 1.132 748 F HN 0.855 nan 8.300 nan 0.000 0.570 749 E N 3.825 123.631 120.200 -0.656 0.000 2.068 749 E HA 0.046 4.396 4.350 -0.000 0.000 0.201 749 E C 1.411 177.833 176.600 -0.296 0.000 0.947 749 E CA 0.732 56.922 56.400 -0.349 0.000 0.909 749 E CB 0.063 29.567 29.700 -0.327 0.000 1.015 749 E HN 0.646 nan 8.360 nan 0.000 0.484 750 K N -1.197 118.931 120.400 -0.455 0.000 2.504 750 K HA 0.060 4.380 4.320 -0.000 0.000 0.203 750 K C 0.060 176.579 176.600 -0.136 0.000 1.350 750 K CA 1.019 57.218 56.287 -0.147 0.000 0.953 750 K CB 0.799 33.246 32.500 -0.088 0.000 1.243 750 K HN 0.241 nan 8.250 nan 0.000 0.534 751 D N 0.716 120.828 120.400 -0.480 0.000 2.480 751 D HA 0.075 4.715 4.640 -0.000 0.000 0.276 751 D C -0.022 176.053 176.300 -0.376 0.000 1.294 751 D CA -0.197 53.682 54.000 -0.203 0.000 0.829 751 D CB 0.284 41.058 40.800 -0.043 0.000 1.242 751 D HN 0.355 nan 8.370 nan 0.000 0.513 752 K N -1.025 118.846 120.400 -0.881 0.000 2.507 752 K HA 0.440 4.760 4.320 -0.000 0.000 0.284 752 K C -1.624 174.594 176.600 -0.637 0.000 1.038 752 K CA -0.835 55.173 56.287 -0.465 0.000 0.903 752 K CB 1.005 33.407 32.500 -0.164 0.000 1.531 752 K HN -0.164 nan 8.250 nan 0.000 0.430 753 Y N 0.839 121.074 120.300 -0.108 0.000 2.330 753 Y HA 0.422 4.972 4.550 -0.000 0.000 0.336 753 Y C -0.019 175.727 175.900 -0.256 0.000 1.036 753 Y CA -0.892 57.165 58.100 -0.072 0.000 1.125 753 Y CB 1.495 40.030 38.460 0.125 0.000 1.194 753 Y HN 0.271 nan 8.280 nan 0.000 0.469 754 I N 4.923 125.456 120.570 -0.062 0.000 2.378 754 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 754 I C -0.581 175.471 176.117 -0.110 0.000 0.992 754 I CA -0.972 60.250 61.300 -0.130 0.000 1.154 754 I CB 1.582 39.512 38.000 -0.117 0.000 1.315 754 I HN 0.462 nan 8.210 nan 0.000 0.448 755 L N 7.164 128.283 121.223 -0.173 0.000 2.485 755 L HA 0.111 4.451 4.340 -0.000 0.000 0.279 755 L C 1.125 177.967 176.870 -0.046 0.000 1.124 755 L CA 0.725 55.484 54.840 -0.136 0.000 0.888 755 L CB 0.164 42.130 42.059 -0.155 0.000 1.217 755 L HN 0.514 nan 8.230 nan 0.000 0.464 756 Q N 3.945 123.732 119.800 -0.021 0.000 2.396 756 Q HA 0.392 4.732 4.340 -0.000 0.000 0.220 756 Q C 0.552 176.571 176.000 0.032 0.000 0.900 756 Q CA 0.673 56.492 55.803 0.026 0.000 0.925 756 Q CB 1.064 29.824 28.738 0.036 0.000 1.065 756 Q HN 0.778 nan 8.270 nan 0.000 0.535 757 G N -0.191 108.602 108.800 -0.012 0.000 2.660 757 G HA2 0.543 4.503 3.960 -0.000 0.000 0.294 757 G HA3 0.543 4.503 3.960 -0.000 0.000 0.294 757 G C -1.457 173.464 174.900 0.035 0.000 1.369 757 G CA -0.342 44.775 45.100 0.028 0.000 0.912 757 G HN -0.075 nan 8.290 nan 0.000 0.479 758 V N 0.547 120.517 119.914 0.094 0.000 2.495 758 V HA 0.454 4.574 4.120 -0.000 0.000 0.298 758 V C 0.311 176.491 176.094 0.145 0.000 1.031 758 V CA -0.670 61.667 62.300 0.062 0.000 0.871 758 V CB 1.875 33.686 31.823 -0.020 0.000 0.988 758 V HN 0.812 nan 8.190 nan 0.000 0.432 759 T N 3.421 118.047 114.554 0.121 0.000 2.834 759 T HA 0.257 4.607 4.350 -0.000 0.000 0.298 759 T C 0.188 174.770 174.700 -0.197 0.000 0.966 759 T CA 0.276 62.415 62.100 0.065 0.000 1.141 759 T CB 0.652 69.524 68.868 0.006 0.000 0.905 759 T HN 0.690 nan 8.240 nan 0.000 0.535 760 S N 2.882 118.435 115.700 -0.246 0.000 2.673 760 S HA 0.237 4.707 4.470 -0.000 0.000 0.256 760 S C 0.392 174.894 174.600 -0.164 0.000 1.141 760 S CA -0.830 57.217 58.200 -0.256 0.000 1.109 760 S CB 0.196 63.294 63.200 -0.171 0.000 1.101 760 S HN 0.714 nan 8.310 nan 0.000 0.471 761 W N 3.264 124.456 121.300 -0.180 0.000 2.374 761 W HA 0.075 4.735 4.660 -0.000 0.000 0.288 761 W C 2.126 178.540 176.519 -0.174 0.000 1.218 761 W CA 1.087 58.328 57.345 -0.173 0.000 1.245 761 W CB -1.140 28.245 29.460 -0.124 0.000 1.126 761 W HN 0.847 nan 8.180 nan 0.000 0.545 762 G N 0.084 108.889 108.800 0.008 0.000 2.535 762 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 762 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 762 G C 1.555 176.430 174.900 -0.041 0.000 1.122 762 G CA 0.324 45.399 45.100 -0.041 0.000 0.769 762 G HN 0.190 nan 8.290 nan 0.000 0.549 763 L N -0.414 120.774 121.223 -0.058 0.000 2.270 763 L HA 0.299 4.639 4.340 -0.000 0.000 0.210 763 L C 1.207 178.036 176.870 -0.067 0.000 1.104 763 L CA 0.736 55.535 54.840 -0.068 0.000 0.804 763 L CB -0.042 41.956 42.059 -0.102 0.000 0.937 763 L HN 0.342 nan 8.230 nan 0.000 0.450 764 G N -0.637 108.125 108.800 -0.063 0.000 2.404 764 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.230 764 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.230 764 G C -1.109 173.747 174.900 -0.072 0.000 1.516 764 G CA -1.039 44.024 45.100 -0.061 0.000 1.026 764 G HN -0.069 nan 8.290 nan 0.000 0.660 765 c N 1.680 120.245 118.600 -0.058 0.000 2.405 765 c HA 0.845 5.415 4.570 -0.000 0.000 0.365 765 c C 1.475 175.536 174.090 -0.050 0.000 1.233 765 c CA 0.316 56.601 56.329 -0.075 0.000 2.230 765 c CB 0.878 43.290 42.510 -0.164 0.000 2.443 765 c HN 1.511 nan 8.230 nan 0.000 0.556 766 A N 3.292 126.098 122.820 -0.022 0.000 2.540 766 A HA 0.440 4.760 4.320 -0.000 0.000 0.239 766 A C 0.227 177.813 177.584 0.003 0.000 1.061 766 A CA 0.577 52.620 52.037 0.010 0.000 0.758 766 A CB 0.155 19.186 19.000 0.052 0.000 0.991 766 A HN 0.928 nan 8.150 nan 0.000 0.502 767 R N 1.925 122.437 120.500 0.019 0.000 2.888 767 R HA 0.458 4.798 4.340 -0.000 0.000 0.266 767 R C -1.996 174.329 176.300 0.041 0.000 1.020 767 R CA -1.836 54.276 56.100 0.020 0.000 0.963 767 R CB 1.441 31.752 30.300 0.018 0.000 1.197 767 R HN 0.372 nan 8.270 nan 0.000 0.481 768 P HA -0.183 nan 4.420 nan 0.000 0.217 768 P C -0.050 177.288 177.300 0.063 0.000 1.148 768 P CA 1.514 64.639 63.100 0.041 0.000 0.834 768 P CB 0.225 31.942 31.700 0.029 0.000 0.783 769 N N -1.986 116.763 118.700 0.082 0.000 2.241 769 N HA 0.097 4.837 4.740 -0.000 0.000 0.238 769 N C -0.086 175.533 175.510 0.182 0.000 1.244 769 N CA -0.017 53.115 53.050 0.137 0.000 0.880 769 N CB 0.957 39.533 38.487 0.148 0.000 1.179 769 N HN 0.112 nan 8.380 nan 0.000 0.513 770 K N 1.948 122.412 120.400 0.106 0.000 2.507 770 K HA 0.396 4.715 4.320 -0.000 0.000 0.251 770 K C -2.849 173.760 176.600 0.015 0.000 0.943 770 K CA -1.721 54.618 56.287 0.087 0.000 0.794 770 K CB 2.720 35.273 32.500 0.088 0.000 1.188 770 K HN -0.165 nan 8.250 nan 0.000 0.428 771 P HA 0.178 nan 4.420 nan 0.000 0.278 771 P C -0.311 176.978 177.300 -0.019 0.000 1.258 771 P CA -0.317 62.756 63.100 -0.044 0.000 0.811 771 P CB 0.956 32.592 31.700 -0.107 0.000 1.063 772 G N -0.022 108.785 108.800 0.012 0.000 2.476 772 G HA2 0.469 4.429 3.960 -0.000 0.000 0.269 772 G HA3 0.469 4.429 3.960 -0.000 0.000 0.269 772 G C -0.779 174.054 174.900 -0.112 0.000 1.195 772 G CA -0.444 44.620 45.100 -0.060 0.000 0.843 772 G HN 0.337 nan 8.290 nan 0.000 0.545 773 V N 1.550 121.302 119.914 -0.269 0.000 2.459 773 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 773 V C -0.884 174.944 176.094 -0.444 0.000 1.029 773 V CA -0.586 61.599 62.300 -0.193 0.000 0.874 773 V CB 0.901 32.666 31.823 -0.095 0.000 0.985 773 V HN 0.639 nan 8.190 nan 0.000 0.438 774 Y N 1.856 122.159 120.300 0.004 0.000 2.598 774 Y HA 0.587 5.137 4.550 -0.000 0.000 0.340 774 Y C 0.174 176.078 175.900 0.005 0.000 1.038 774 Y CA -1.127 56.971 58.100 -0.003 0.000 1.100 774 Y CB 1.731 40.187 38.460 -0.007 0.000 1.281 774 Y HN 0.327 nan 8.280 nan 0.000 0.488 775 V N 2.762 122.755 119.914 0.132 0.000 2.470 775 V HA 0.157 4.276 4.120 -0.000 0.000 0.276 775 V C 0.336 176.530 176.094 0.167 0.000 1.040 775 V CA -0.554 61.795 62.300 0.082 0.000 1.008 775 V CB 0.514 32.283 31.823 -0.090 0.000 0.990 775 V HN 0.596 nan 8.190 nan 0.000 0.477 776 R N 4.122 124.773 120.500 0.251 0.000 2.309 776 R HA 0.184 4.524 4.340 -0.000 0.000 0.331 776 R C 0.869 177.384 176.300 0.358 0.000 1.116 776 R CA -0.261 55.980 56.100 0.235 0.000 0.970 776 R CB 0.624 31.021 30.300 0.162 0.000 1.024 776 R HN 0.689 nan 8.270 nan 0.000 0.472 777 V N 2.899 122.969 119.914 0.260 0.000 2.380 777 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 777 V C 2.332 178.596 176.094 0.283 0.000 1.063 777 V CA 2.356 64.828 62.300 0.287 0.000 1.055 777 V CB -0.512 31.395 31.823 0.139 0.000 0.657 777 V HN 0.903 nan 8.190 nan 0.000 0.455 778 S N 0.181 115.989 115.700 0.181 0.000 2.440 778 S HA -0.206 4.264 4.470 -0.000 0.000 0.238 778 S C 1.891 176.515 174.600 0.040 0.000 1.010 778 S CA 1.029 59.301 58.200 0.121 0.000 0.972 778 S CB -0.419 62.871 63.200 0.151 0.000 0.774 778 S HN 0.540 nan 8.310 nan 0.000 0.501 779 R N -0.362 120.110 120.500 -0.045 0.000 2.313 779 R HA 0.244 4.584 4.340 -0.000 0.000 0.199 779 R C 0.202 176.120 176.300 -0.637 0.000 0.958 779 R CA 0.394 56.277 56.100 -0.363 0.000 1.047 779 R CB -0.334 29.641 30.300 -0.542 0.000 0.955 779 R HN 0.615 nan 8.270 nan 0.000 0.481 780 F N -1.896 118.101 119.950 0.079 0.000 2.746 780 F HA 0.112 4.639 4.527 -0.000 0.000 0.320 780 F C 1.900 177.820 175.800 0.199 0.000 1.097 780 F CA -0.216 57.880 58.000 0.160 0.000 1.195 780 F CB 0.035 39.134 39.000 0.165 0.000 1.056 780 F HN -0.320 nan 8.300 nan 0.000 0.562 781 V N 0.067 120.106 119.914 0.209 0.000 2.287 781 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 781 V C 2.303 178.425 176.094 0.048 0.000 1.053 781 V CA 2.738 65.098 62.300 0.100 0.000 1.027 781 V CB -0.803 31.044 31.823 0.041 0.000 0.646 781 V HN 0.366 nan 8.190 nan 0.000 0.447 782 T N -1.425 113.160 114.554 0.053 0.000 2.788 782 T HA -0.257 4.092 4.350 -0.000 0.000 0.268 782 T C 1.382 176.112 174.700 0.049 0.000 1.044 782 T CA 1.949 64.063 62.100 0.022 0.000 1.139 782 T CB -0.360 68.521 68.868 0.021 0.000 0.867 782 T HN 0.758 nan 8.240 nan 0.000 0.454 783 W N 1.738 123.018 121.300 -0.033 0.000 2.355 783 W HA -0.025 4.634 4.660 -0.000 0.000 0.309 783 W C 1.727 178.195 176.519 -0.084 0.000 1.206 783 W CA 0.648 57.979 57.345 -0.022 0.000 1.284 783 W CB -0.618 28.881 29.460 0.065 0.000 1.145 783 W HN 0.178 nan 8.180 nan 0.000 0.502 784 I N 0.816 121.240 120.570 -0.243 0.000 2.163 784 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 784 I C 2.367 178.114 176.117 -0.617 0.000 1.085 784 I CA 2.057 62.997 61.300 -0.599 0.000 1.347 784 I CB -0.745 37.117 38.000 -0.230 0.000 1.044 784 I HN 0.083 nan 8.210 nan 0.000 0.408 785 E N 0.752 120.730 120.200 -0.369 0.000 2.085 785 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 785 E C 2.295 178.669 176.600 -0.377 0.000 0.994 785 E CA 1.256 57.454 56.400 -0.335 0.000 0.801 785 E CB -0.373 29.211 29.700 -0.194 0.000 0.743 785 E HN 0.625 nan 8.360 nan 0.000 0.453 786 G N 1.008 109.600 108.800 -0.346 0.000 2.459 786 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 786 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 786 G C 1.754 176.397 174.900 -0.428 0.000 1.183 786 G CA 0.925 45.841 45.100 -0.307 0.000 0.776 786 G HN 0.141 nan 8.290 nan 0.000 0.552 787 V N 0.882 120.381 119.914 -0.692 0.000 2.407 787 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 787 V C 2.888 178.448 176.094 -0.891 0.000 1.055 787 V CA 2.023 63.820 62.300 -0.838 0.000 1.049 787 V CB -0.380 30.693 31.823 -1.250 0.000 0.662 787 V HN 0.370 nan 8.190 nan 0.000 0.455 788 M N 0.073 119.041 119.600 -1.053 0.000 2.117 788 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 788 M C 2.334 178.424 176.300 -0.351 0.000 1.065 788 M CA 1.886 56.564 55.300 -1.037 0.000 1.114 788 M CB -0.366 31.603 32.600 -1.053 0.000 1.361 788 M HN 0.414 nan 8.290 nan 0.000 0.408 789 R N -0.699 119.625 120.500 -0.293 0.000 2.275 789 R HA 0.036 4.376 4.340 -0.000 0.000 0.199 789 R C 0.611 176.861 176.300 -0.084 0.000 0.989 789 R CA 1.082 57.099 56.100 -0.138 0.000 1.016 789 R CB -0.520 29.702 30.300 -0.129 0.000 0.918 789 R HN 0.438 nan 8.270 nan 0.000 0.473 790 N N -0.317 118.315 118.700 -0.113 0.000 2.205 790 N HA 0.142 4.882 4.740 -0.000 0.000 0.201 790 N C -0.700 174.820 175.510 0.017 0.000 1.128 790 N CA -0.327 52.696 53.050 -0.045 0.000 0.867 790 N CB 0.436 38.889 38.487 -0.057 0.000 0.996 790 N HN 0.193 nan 8.380 nan 0.000 0.503 791 N N 0.000 118.729 118.700 0.049 0.000 1.763 791 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 791 N CA 0.000 53.161 53.050 0.185 0.000 0.885 791 N CB 0.000 38.631 38.487 0.240 0.000 1.341 791 N HN 0.000 nan 8.380 nan 0.000 0.667