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_B 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 0.000 174.476 174.600 -0.207 0.000 1.055 545 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 545 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 546 F N 2.910 122.885 119.950 0.042 0.000 2.482 546 F HA 0.572 5.099 4.527 0.000 0.000 0.331 546 F C 0.071 175.912 175.800 0.067 0.000 1.115 546 F CA -0.826 57.206 58.000 0.054 0.000 0.955 546 F CB 1.204 40.241 39.000 0.062 0.000 1.136 546 F HN -0.004 nan 8.300 nan 0.000 0.452 547 D N 1.743 122.268 120.400 0.208 0.000 2.423 547 D HA 0.101 4.741 4.640 0.000 0.000 0.238 547 D C -0.087 176.330 176.300 0.195 0.000 1.142 547 D CA -0.020 54.069 54.000 0.149 0.000 0.884 547 D CB 0.601 41.461 40.800 0.101 0.000 1.199 547 D HN 0.637 nan 8.370 nan 0.000 0.438 548 c N 0.338 119.021 118.600 0.139 0.000 2.700 548 c HA 0.572 5.142 4.570 0.000 0.000 0.397 548 c C 1.787 175.962 174.090 0.141 0.000 1.301 548 c CA -0.226 56.187 56.329 0.140 0.000 2.219 548 c CB -0.202 42.341 42.510 0.055 0.000 2.699 548 c HN 0.888 nan 8.230 nan 0.000 0.669 549 G N 1.682 110.565 108.800 0.138 0.000 2.212 549 G HA2 -0.266 3.694 3.960 0.000 0.000 0.267 549 G HA3 -0.266 3.694 3.960 0.000 0.000 0.267 549 G C -0.070 175.122 174.900 0.486 0.000 1.002 549 G CA 0.845 46.005 45.100 0.100 0.000 0.729 549 G HN 0.971 nan 8.290 nan 0.000 0.517 550 K N 1.269 121.971 120.400 0.504 0.000 2.530 550 K HA 0.346 4.666 4.320 0.000 0.000 0.230 550 K C -2.462 174.348 176.600 0.350 0.000 1.002 550 K CA -1.775 54.766 56.287 0.423 0.000 1.014 550 K CB 2.341 35.008 32.500 0.279 0.000 1.286 550 K HN 0.116 nan 8.250 nan 0.000 0.480 551 P HA 0.003 nan 4.420 nan 0.000 0.269 551 P C -0.081 177.221 177.300 0.003 0.000 1.215 551 P CA -0.167 62.932 63.100 -0.002 0.000 0.780 551 P CB 0.955 32.511 31.700 -0.239 0.000 0.898 552 Q N 0.163 119.916 119.800 -0.077 0.000 2.360 552 Q HA 0.166 4.506 4.340 0.000 0.000 0.202 552 Q C 0.054 176.006 176.000 -0.080 0.000 0.915 552 Q CA 0.287 56.064 55.803 -0.044 0.000 0.943 552 Q CB 0.182 28.865 28.738 -0.091 0.000 1.064 552 Q HN 0.244 nan 8.270 nan 0.000 0.511 553 V N 2.040 121.871 119.914 -0.140 0.000 2.487 553 V HA 0.194 4.315 4.120 0.000 0.000 0.298 553 V C 0.029 176.009 176.094 -0.190 0.000 1.028 553 V CA -0.953 61.252 62.300 -0.159 0.000 0.860 553 V CB 2.187 33.896 31.823 -0.190 0.000 0.991 553 V HN -0.007 nan 8.190 nan 0.000 0.427 554 E N 5.408 125.532 120.200 -0.128 0.000 2.415 554 E HA 0.160 4.510 4.350 0.000 0.000 0.260 554 E C -2.361 174.138 176.600 -0.169 0.000 1.016 554 E CA -1.598 54.731 56.400 -0.117 0.000 0.924 554 E CB 0.576 30.242 29.700 -0.056 0.000 0.961 554 E HN 0.411 nan 8.360 nan 0.000 0.459 555 P HA -0.033 nan 4.420 nan 0.000 0.266 555 P C 0.677 177.743 177.300 -0.389 0.000 1.195 555 P CA 0.059 62.798 63.100 -0.602 0.000 0.768 555 P CB 0.659 31.843 31.700 -0.861 0.000 0.838 556 K N 3.054 123.103 120.400 -0.586 0.000 2.097 556 K HA -0.129 4.191 4.320 0.000 0.000 0.206 556 K C -0.029 176.418 176.600 -0.256 0.000 1.049 556 K CA 1.087 56.975 56.287 -0.664 0.000 0.933 556 K CB -0.223 31.746 32.500 -0.885 0.000 0.717 556 K HN 0.250 nan 8.250 nan 0.000 0.442 557 K N 0.614 120.877 120.400 -0.228 0.000 4.326 557 K HA -0.195 4.125 4.320 0.000 0.000 0.299 557 K C -0.820 175.919 176.600 0.230 0.000 1.005 557 K CA 0.578 56.847 56.287 -0.031 0.000 0.935 557 K CB -2.491 30.046 32.500 0.062 0.000 1.551 557 K HN 0.470 nan 8.250 nan 0.000 0.438 558 c N 2.207 120.981 118.600 0.290 0.000 2.538 558 c HA 0.083 4.654 4.570 0.000 0.000 0.408 558 c C -1.583 172.658 174.090 0.252 0.000 1.421 558 c CA -1.041 55.427 56.329 0.231 0.000 1.642 558 c CB -0.432 42.213 42.510 0.225 0.000 2.553 558 c HN 0.365 nan 8.230 nan 0.000 0.604 559 P HA 0.151 nan 4.420 nan 0.000 0.268 559 P C 0.708 178.069 177.300 0.101 0.000 1.204 559 P CA 0.696 63.865 63.100 0.116 0.000 0.768 559 P CB 0.444 32.190 31.700 0.078 0.000 0.842 560 G N 4.133 112.983 108.800 0.082 0.000 2.450 560 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 1.409 176.369 174.900 0.100 0.000 1.130 560 G CA 0.675 45.835 45.100 0.100 0.000 0.760 560 G HN 0.610 nan 8.290 nan 0.000 0.557 561 R N -0.039 120.493 120.500 0.053 0.000 2.127 561 R HA 0.000 4.341 4.340 0.000 0.000 0.238 561 R C 0.671 176.959 176.300 -0.020 0.000 1.134 561 R CA 0.995 57.096 56.100 0.002 0.000 0.975 561 R CB -0.787 29.519 30.300 0.010 0.000 0.865 561 R HN 0.120 nan 8.270 nan 0.000 0.447 562 V N 3.976 123.902 119.914 0.020 0.000 2.157 562 V HA -0.010 4.110 4.120 0.000 0.000 0.241 562 V C 1.645 177.753 176.094 0.024 0.000 1.349 562 V CA 0.079 62.392 62.300 0.022 0.000 1.319 562 V CB 0.587 32.442 31.823 0.052 0.000 1.421 562 V HN 0.388 nan 8.190 nan 0.000 0.501 563 V N 1.613 121.505 119.914 -0.035 0.000 3.241 563 V HA 0.008 4.128 4.120 0.000 0.000 0.269 563 V C 1.860 177.970 176.094 0.027 0.000 1.151 563 V CA 1.978 64.259 62.300 -0.032 0.000 1.158 563 V CB -0.772 30.938 31.823 -0.188 0.000 0.764 563 V HN 0.637 nan 8.190 nan 0.000 0.508 564 G N -0.313 108.505 108.800 0.031 0.000 2.683 564 G HA2 0.473 4.433 3.960 0.000 0.000 0.213 564 G HA3 0.473 4.433 3.960 0.000 0.000 0.213 564 G C 0.929 175.870 174.900 0.068 0.000 1.142 564 G CA 0.563 45.691 45.100 0.046 0.000 0.793 564 G HN 1.613 nan 8.290 nan 0.000 0.534 565 G N -2.055 106.792 108.800 0.079 0.000 2.661 565 G HA2 0.077 4.037 3.960 0.000 0.000 0.685 565 G HA3 0.077 4.037 3.960 0.000 0.000 0.685 565 G C -0.626 174.332 174.900 0.096 0.000 1.298 565 G CA -0.549 44.605 45.100 0.090 0.000 0.855 565 G HN 0.785 nan 8.290 nan 0.000 0.560 566 c N -1.249 117.407 118.600 0.093 0.000 3.080 566 c HA 0.732 5.302 4.570 0.000 0.000 0.307 566 c C 0.562 174.687 174.090 0.058 0.000 1.311 566 c CA -0.664 55.723 56.329 0.096 0.000 1.533 566 c CB 1.616 44.178 42.510 0.086 0.000 1.970 566 c HN 0.940 nan 8.230 nan 0.000 0.467 567 V N 2.571 122.521 119.914 0.061 0.000 2.488 567 V HA 0.466 4.586 4.120 0.000 0.000 0.277 567 V C 0.870 176.992 176.094 0.046 0.000 1.046 567 V CA 0.110 62.419 62.300 0.014 0.000 0.986 567 V CB 0.879 32.704 31.823 0.003 0.000 0.989 567 V HN 1.066 nan 8.190 nan 0.000 0.475 568 A N 4.429 127.289 122.820 0.066 0.000 2.406 568 A HA 0.293 4.613 4.320 0.000 0.000 0.243 568 A C 0.132 177.759 177.584 0.071 0.000 1.082 568 A CA -0.189 51.895 52.037 0.078 0.000 0.786 568 A CB -0.147 18.971 19.000 0.197 0.000 1.029 568 A HN 0.942 nan 8.150 nan 0.000 0.495 569 H N 1.248 120.224 119.070 -0.157 0.000 2.767 569 H HA 0.203 4.760 4.556 0.000 0.000 0.316 569 H C -2.153 172.932 175.328 -0.406 0.000 1.059 569 H CA -1.646 54.245 56.048 -0.261 0.000 1.461 569 H CB 0.366 29.965 29.762 -0.271 0.000 1.475 569 H HN 0.423 nan 8.280 nan 0.000 0.531 570 P HA -0.118 nan 4.420 nan 0.000 0.261 570 P C -0.617 176.359 177.300 -0.541 0.000 1.173 570 P CA 0.828 63.424 63.100 -0.839 0.000 0.760 570 P CB 0.113 31.251 31.700 -0.936 0.000 0.783 571 H N 0.039 119.001 119.070 -0.181 0.000 2.899 571 H HA -0.160 4.396 4.556 0.000 0.000 0.282 571 H C 0.878 175.988 175.328 -0.364 0.000 1.198 571 H CA 0.806 56.724 56.048 -0.217 0.000 1.140 571 H CB -2.220 27.419 29.762 -0.206 0.000 1.317 571 H HN 0.471 nan 8.280 nan 0.000 0.375 572 S N -1.733 113.681 115.700 -0.477 0.000 2.548 572 S HA 0.034 4.504 4.470 0.000 0.000 0.215 572 S C 0.411 174.299 174.600 -1.186 0.000 0.976 572 S CA -0.100 57.623 58.200 -0.795 0.000 0.908 572 S CB 0.107 62.740 63.200 -0.944 0.000 0.781 572 S HN 0.512 nan 8.310 nan 0.000 0.519 573 W N 2.394 123.335 121.300 -0.598 0.000 1.759 573 W HA 0.423 5.083 4.660 0.001 0.000 0.291 573 W C -2.186 173.756 176.519 -0.962 0.000 0.855 573 W CA -2.193 54.552 57.345 -1.000 0.000 2.167 573 W CB 1.066 30.142 29.460 -0.641 0.000 2.351 573 W HN 0.091 nan 8.180 nan 0.000 0.423 574 P HA -0.205 nan 4.420 nan 0.000 0.221 574 P C 0.837 178.053 177.300 -0.140 0.000 1.145 574 P CA 1.643 64.541 63.100 -0.338 0.000 0.795 574 P CB -0.010 31.535 31.700 -0.259 0.000 0.775 575 W N -0.490 120.893 121.300 0.139 0.000 3.256 575 W HA 0.376 5.037 4.660 0.000 0.000 0.269 575 W C 0.598 177.197 176.519 0.134 0.000 1.310 575 W CA -0.699 56.722 57.345 0.125 0.000 1.673 575 W CB -1.546 27.986 29.460 0.119 0.000 1.115 575 W HN -0.130 nan 8.180 nan 0.000 0.686 576 Q N 2.254 122.110 119.800 0.094 0.000 2.289 576 Q HA 0.294 4.634 4.340 0.000 0.000 0.273 576 Q C -0.686 175.469 176.000 0.257 0.000 1.029 576 Q CA 0.151 56.066 55.803 0.187 0.000 0.896 576 Q CB 0.941 29.721 28.738 0.069 0.000 1.182 576 Q HN 0.131 nan 8.270 nan 0.000 0.385 577 V N 3.405 123.481 119.914 0.271 0.000 2.667 577 V HA 0.570 4.690 4.120 0.000 0.000 0.308 577 V C -0.493 175.751 176.094 0.250 0.000 1.048 577 V CA -0.793 61.640 62.300 0.223 0.000 0.928 577 V CB 1.972 33.885 31.823 0.149 0.000 1.004 577 V HN 0.810 nan 8.190 nan 0.000 0.444 578 S N 4.476 120.257 115.700 0.135 0.000 2.498 578 S HA 0.575 5.046 4.470 0.000 0.000 0.317 578 S C -0.843 173.733 174.600 -0.040 0.000 1.090 578 S CA -0.582 57.655 58.200 0.062 0.000 1.089 578 S CB 0.570 63.648 63.200 -0.203 0.000 0.997 578 S HN 0.625 nan 8.310 nan 0.000 0.470 579 L N 6.146 127.239 121.223 -0.216 0.000 2.290 579 L HA 0.553 4.893 4.340 0.000 0.000 0.284 579 L C 0.205 176.855 176.870 -0.367 0.000 1.078 579 L CA -0.299 54.322 54.840 -0.364 0.000 0.815 579 L CB 0.759 42.383 42.059 -0.726 0.000 1.162 579 L HN 0.714 nan 8.230 nan 0.000 0.435 580 R N 1.628 122.136 120.500 0.013 0.000 2.803 580 R HA 0.437 4.777 4.340 0.000 0.000 0.276 580 R C -0.153 176.365 176.300 0.362 0.000 0.978 580 R CA -0.699 55.525 56.100 0.206 0.000 0.939 580 R CB 1.934 32.287 30.300 0.088 0.000 1.179 580 R HN 0.653 nan 8.270 nan 0.000 0.472 581 T N -1.625 113.071 114.554 0.236 0.000 2.726 581 T HA 0.069 4.419 4.350 0.000 0.000 0.294 581 T C 1.205 175.756 174.700 -0.249 0.000 1.013 581 T CA -0.585 61.437 62.100 -0.129 0.000 0.996 581 T CB 0.585 69.314 68.868 -0.230 0.000 1.016 581 T HN 0.735 nan 8.240 nan 0.000 0.529 582 R N -0.503 119.645 120.500 -0.588 0.000 2.357 582 R HA 0.064 4.404 4.340 0.000 0.000 0.202 582 R C 0.316 176.412 176.300 -0.341 0.000 1.047 582 R CA 0.886 56.674 56.100 -0.521 0.000 1.034 582 R CB -0.565 29.347 30.300 -0.646 0.000 0.875 582 R HN 0.530 nan 8.270 nan 0.000 0.473 583 F N 0.338 120.265 119.950 -0.039 0.000 2.647 583 F HA 0.458 4.985 4.527 0.000 0.000 0.300 583 F C 1.440 177.235 175.800 -0.008 0.000 1.106 583 F CA -0.974 57.009 58.000 -0.027 0.000 1.313 583 F CB 0.538 39.517 39.000 -0.035 0.000 1.007 583 F HN 0.228 nan 8.300 nan 0.000 0.536 584 G N 0.607 109.476 108.800 0.115 0.000 2.162 584 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 584 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 584 G C 0.421 175.374 174.900 0.088 0.000 0.976 584 G CA 0.041 45.189 45.100 0.080 0.000 0.655 584 G HN 0.351 nan 8.290 nan 0.000 0.533 585 M N 1.171 120.847 119.600 0.127 0.000 2.146 585 M HA 0.380 4.860 4.480 0.000 0.000 0.352 585 M C 0.689 177.101 176.300 0.187 0.000 1.343 585 M CA -0.711 54.674 55.300 0.142 0.000 1.115 585 M CB 0.388 33.078 32.600 0.151 0.000 1.657 585 M HN 0.384 nan 8.290 nan 0.000 0.471 586 H N 4.687 123.777 119.070 0.034 0.000 2.803 586 H HA 0.179 4.736 4.556 0.000 0.000 0.330 586 H C -0.322 175.082 175.328 0.127 0.000 1.057 586 H CA 0.495 56.523 56.048 -0.033 0.000 1.458 586 H CB 0.395 30.017 29.762 -0.233 0.000 1.470 586 H HN 0.610 nan 8.280 nan 0.000 0.560 587 F N 0.956 120.537 119.950 -0.615 0.000 2.964 587 F HA 0.403 4.930 4.527 0.000 0.000 0.371 587 F C -0.850 174.727 175.800 -0.372 0.000 1.026 587 F CA -0.658 57.124 58.000 -0.363 0.000 1.106 587 F CB -0.025 38.896 39.000 -0.131 0.000 1.135 587 F HN 0.514 nan 8.300 nan 0.000 0.557 588 c N 0.618 118.482 118.600 -1.226 0.000 3.318 588 c HA 0.861 5.431 4.570 0.000 0.000 0.322 588 c C 0.593 174.426 174.090 -0.429 0.000 1.398 588 c CA -0.264 55.614 56.329 -0.752 0.000 1.339 588 c CB 1.243 43.236 42.510 -0.862 0.000 1.668 588 c HN 0.704 nan 8.230 nan 0.000 0.462 589 G N -0.352 108.348 108.800 -0.167 0.000 2.820 589 G HA2 0.861 4.821 3.960 0.000 0.000 0.291 589 G HA3 0.861 4.821 3.960 0.000 0.000 0.291 589 G C -0.443 174.449 174.900 -0.015 0.000 1.323 589 G CA 0.103 45.228 45.100 0.042 0.000 1.055 589 G HN 1.457 nan 8.290 nan 0.000 0.520 590 G N -2.195 106.648 108.800 0.072 0.000 2.441 590 G HA2 0.563 4.523 3.960 0.000 0.000 0.294 590 G HA3 0.563 4.523 3.960 0.000 0.000 0.294 590 G C -1.432 173.552 174.900 0.139 0.000 1.393 590 G CA -0.304 44.837 45.100 0.067 0.000 0.796 590 G HN 0.838 nan 8.290 nan 0.000 0.494 591 T N 0.382 115.021 114.554 0.141 0.000 2.921 591 T HA 0.490 4.841 4.350 0.000 0.000 0.297 591 T C -0.797 174.015 174.700 0.186 0.000 1.013 591 T CA -0.404 61.816 62.100 0.199 0.000 0.990 591 T CB 1.879 70.830 68.868 0.139 0.000 1.023 591 T HN 0.637 nan 8.240 nan 0.000 0.447 592 L N 5.021 126.389 121.223 0.242 0.000 2.361 592 L HA 0.453 4.793 4.340 0.000 0.000 0.278 592 L C 0.903 177.884 176.870 0.185 0.000 1.113 592 L CA 0.085 55.051 54.840 0.210 0.000 0.849 592 L CB 0.061 42.255 42.059 0.224 0.000 1.155 592 L HN 0.791 nan 8.230 nan 0.000 0.452 593 I N 1.035 121.698 120.570 0.155 0.000 4.181 593 I HA 0.394 4.565 4.170 0.000 0.000 0.331 593 I C 0.303 176.487 176.117 0.112 0.000 1.312 593 I CA 0.167 61.527 61.300 0.100 0.000 1.146 593 I CB 0.060 38.093 38.000 0.055 0.000 1.074 593 I HN 0.607 nan 8.210 nan 0.000 0.402 594 S N -0.260 115.540 115.700 0.168 0.000 2.595 594 S HA 0.448 4.918 4.470 0.000 0.000 0.270 594 S C -2.589 172.114 174.600 0.172 0.000 1.145 594 S CA -0.715 57.587 58.200 0.171 0.000 0.825 594 S CB 1.279 64.604 63.200 0.208 0.000 1.107 594 S HN -0.219 nan 8.310 nan 0.000 0.461 595 P HA -0.056 nan 4.420 nan 0.000 0.217 595 P C 0.653 177.985 177.300 0.054 0.000 1.151 595 P CA 1.482 64.640 63.100 0.096 0.000 0.849 595 P CB 0.047 31.796 31.700 0.081 0.000 0.787 596 E N -3.580 116.645 120.200 0.042 0.000 2.498 596 E HA 0.062 4.413 4.350 0.000 0.000 0.203 596 E C -0.460 175.922 176.600 -0.364 0.000 1.013 596 E CA -0.165 56.129 56.400 -0.176 0.000 0.927 596 E CB 0.214 29.747 29.700 -0.279 0.000 1.012 596 E HN 0.273 nan 8.360 nan 0.000 0.482 597 W N 0.272 121.581 121.300 0.015 0.000 2.839 597 W HA 0.444 5.104 4.660 0.000 0.000 0.334 597 W C -0.819 175.714 176.519 0.023 0.000 1.064 597 W CA -0.662 56.686 57.345 0.005 0.000 1.236 597 W CB 1.346 30.780 29.460 -0.043 0.000 1.405 597 W HN -0.361 nan 8.180 nan 0.000 0.478 598 V N 4.550 124.624 119.914 0.267 0.000 2.540 598 V HA 0.437 4.557 4.120 0.000 0.000 0.302 598 V C -0.900 175.299 176.094 0.175 0.000 1.035 598 V CA -1.056 61.352 62.300 0.181 0.000 0.873 598 V CB 1.683 33.575 31.823 0.115 0.000 0.992 598 V HN 0.362 nan 8.190 nan 0.000 0.428 599 L N 4.779 126.083 121.223 0.134 0.000 2.282 599 L HA 0.798 5.138 4.340 0.000 0.000 0.288 599 L C 0.066 176.977 176.870 0.069 0.000 1.033 599 L CA 1.081 55.985 54.840 0.107 0.000 0.807 599 L CB 1.600 43.710 42.059 0.086 0.000 1.209 599 L HN 0.851 nan 8.230 nan 0.000 0.423 600 T N 3.035 117.618 114.554 0.048 0.000 2.590 600 T HA 0.846 5.196 4.350 0.000 0.000 0.282 600 T C -1.350 173.335 174.700 -0.025 0.000 0.989 600 T CA -0.059 62.037 62.100 -0.007 0.000 1.091 600 T CB 1.248 70.088 68.868 -0.047 0.000 1.460 600 T HN 0.770 nan 8.240 nan 0.000 0.499 601 A N 0.462 123.247 122.820 -0.058 0.000 2.292 601 A HA 0.732 5.053 4.320 0.000 0.000 0.319 601 A C 1.316 178.882 177.584 -0.029 0.000 1.206 601 A CA 0.136 52.136 52.037 -0.061 0.000 0.835 601 A CB 0.586 19.534 19.000 -0.086 0.000 1.164 601 A HN 1.136 nan 8.150 nan 0.000 0.505 602 A N 1.137 123.938 122.820 -0.031 0.000 2.084 602 A HA -0.211 4.109 4.320 0.000 0.000 0.221 602 A C 1.748 179.342 177.584 0.016 0.000 1.161 602 A CA 2.367 54.393 52.037 -0.017 0.000 0.653 602 A CB -0.938 18.040 19.000 -0.036 0.000 0.802 602 A HN 1.225 nan 8.150 nan 0.000 0.457 603 H N -1.531 117.504 119.070 -0.058 0.000 2.423 603 H HA -0.107 4.450 4.556 0.000 0.000 0.297 603 H C 1.821 177.155 175.328 0.010 0.000 1.075 603 H CA 1.894 57.926 56.048 -0.027 0.000 1.342 603 H CB -0.539 29.200 29.762 -0.040 0.000 1.395 603 H HN 0.376 nan 8.280 nan 0.000 0.530 604 c N 0.494 119.080 118.600 -0.022 0.000 2.419 604 c HA -0.041 4.529 4.570 0.000 0.000 0.281 604 c C 1.952 176.074 174.090 0.054 0.000 1.336 604 c CA 0.848 57.193 56.329 0.027 0.000 1.770 604 c CB -0.891 41.619 42.510 -0.000 0.000 1.929 604 c HN 0.600 nan 8.230 nan 0.000 0.509 605 L N -0.004 121.173 121.223 -0.076 0.000 2.791 605 L HA 0.201 4.542 4.340 0.000 0.000 0.239 605 L C 1.737 178.602 176.870 -0.009 0.000 1.203 605 L CA 0.200 54.973 54.840 -0.112 0.000 1.002 605 L CB -0.755 41.143 42.059 -0.268 0.000 1.295 605 L HN 0.348 nan 8.230 nan 0.000 0.504 606 E N 0.911 121.080 120.200 -0.052 0.000 2.152 606 E HA -0.141 4.209 4.350 0.000 0.000 0.192 606 E C 1.359 177.944 176.600 -0.025 0.000 0.983 606 E CA 0.851 57.224 56.400 -0.046 0.000 0.818 606 E CB 0.217 29.860 29.700 -0.095 0.000 0.758 606 E HN 0.333 nan 8.360 nan 0.000 0.467 607 K N 0.167 120.547 120.400 -0.032 0.000 2.432 607 K HA 0.086 4.406 4.320 0.000 0.000 0.196 607 K C 0.173 176.758 176.600 -0.026 0.000 1.038 607 K CA 0.119 56.377 56.287 -0.048 0.000 0.986 607 K CB 0.689 33.122 32.500 -0.112 0.000 0.782 607 K HN -0.119 nan 8.250 nan 0.000 0.485 608 S N -0.392 115.342 115.700 0.057 0.000 2.590 608 S HA 0.235 4.705 4.470 0.000 0.000 0.286 608 S C -2.672 172.025 174.600 0.162 0.000 1.147 608 S CA -1.101 57.128 58.200 0.048 0.000 0.963 608 S CB 1.122 64.266 63.200 -0.093 0.000 1.124 608 S HN -0.118 nan 8.310 nan 0.000 0.458 609 P HA 0.123 nan 4.420 nan 0.000 0.249 609 P C -0.279 177.068 177.300 0.078 0.000 1.229 609 P CA -0.070 63.072 63.100 0.070 0.000 0.788 609 P CB 0.072 31.783 31.700 0.019 0.000 1.072 610 R N 1.161 121.706 120.500 0.074 0.000 2.234 610 R HA 0.205 4.545 4.340 0.000 0.000 0.324 610 R C -1.854 174.509 176.300 0.104 0.000 1.054 610 R CA -1.829 54.290 56.100 0.031 0.000 0.912 610 R CB 0.053 30.325 30.300 -0.047 0.000 1.030 610 R HN 0.041 nan 8.270 nan 0.000 0.455 611 P HA -0.122 nan 4.420 nan 0.000 0.225 611 P C 1.096 178.450 177.300 0.090 0.000 1.148 611 P CA 1.029 64.228 63.100 0.165 0.000 0.779 611 P CB 0.243 31.974 31.700 0.052 0.000 0.780 612 S N -2.365 113.325 115.700 -0.018 0.000 2.607 612 S HA 0.055 4.525 4.470 0.000 0.000 0.224 612 S C 1.596 176.079 174.600 -0.195 0.000 0.969 612 S CA 0.534 58.687 58.200 -0.078 0.000 0.927 612 S CB -0.968 62.188 63.200 -0.073 0.000 0.772 612 S HN -0.047 nan 8.310 nan 0.000 0.533 613 S N 0.180 115.668 115.700 -0.352 0.000 2.556 613 S HA 0.355 4.825 4.470 0.000 0.000 0.216 613 S C -0.713 173.355 174.600 -0.886 0.000 0.970 613 S CA -0.412 57.368 58.200 -0.700 0.000 0.912 613 S CB -0.032 62.607 63.200 -0.936 0.000 0.790 613 S HN 0.685 nan 8.310 nan 0.000 0.504 614 Y N 1.024 121.296 120.300 -0.047 0.000 2.409 614 Y HA 0.623 5.173 4.550 0.000 0.000 0.343 614 Y C 0.021 175.921 175.900 -0.001 0.000 0.973 614 Y CA -1.065 57.044 58.100 0.016 0.000 1.064 614 Y CB 1.308 39.801 38.460 0.056 0.000 1.207 614 Y HN -0.236 nan 8.280 nan 0.000 0.452 615 K N 1.208 121.701 120.400 0.156 0.000 2.395 615 K HA 0.830 5.150 4.320 0.000 0.000 0.247 615 K C -1.654 174.989 176.600 0.072 0.000 0.973 615 K CA -0.964 55.369 56.287 0.077 0.000 0.828 615 K CB 2.642 35.162 32.500 0.035 0.000 1.272 615 K HN 0.386 nan 8.250 nan 0.000 0.439 616 V N 2.908 122.847 119.914 0.042 0.000 2.531 616 V HA 0.405 4.525 4.120 0.000 0.000 0.301 616 V C -1.032 175.076 176.094 0.024 0.000 1.034 616 V CA -0.850 61.468 62.300 0.031 0.000 0.865 616 V CB 1.590 33.435 31.823 0.036 0.000 0.995 616 V HN 0.555 nan 8.190 nan 0.000 0.424 617 I N 5.990 126.570 120.570 0.017 0.000 2.339 617 I HA 0.504 4.674 4.170 0.000 0.000 0.290 617 I C -0.280 175.872 176.117 0.058 0.000 0.994 617 I CA 0.101 61.408 61.300 0.012 0.000 1.191 617 I CB 1.382 39.357 38.000 -0.042 0.000 1.343 617 I HN 0.395 nan 8.210 nan 0.000 0.458 618 L N 5.294 126.560 121.223 0.071 0.000 2.346 618 L HA 0.710 5.051 4.340 0.000 0.000 0.274 618 L C 0.972 177.925 176.870 0.139 0.000 1.007 618 L CA -0.801 54.108 54.840 0.114 0.000 0.818 618 L CB 1.720 43.839 42.059 0.099 0.000 1.284 618 L HN 0.783 nan 8.230 nan 0.000 0.424 619 G N 1.313 110.229 108.800 0.193 0.000 2.143 619 G HA2 -0.182 3.778 3.960 0.000 0.000 0.249 619 G HA3 -0.182 3.778 3.960 0.000 0.000 0.249 619 G C 0.173 175.338 174.900 0.442 0.000 0.981 619 G CA 0.117 45.386 45.100 0.282 0.000 0.665 619 G HN 0.947 nan 8.290 nan 0.000 0.528 620 A N -1.159 121.868 122.820 0.345 0.000 2.279 620 A HA 0.825 5.146 4.320 0.000 0.000 0.303 620 A C 0.555 178.414 177.584 0.458 0.000 1.108 620 A CA 0.844 53.099 52.037 0.364 0.000 0.830 620 A CB 0.992 20.117 19.000 0.208 0.000 1.106 620 A HN 1.066 nan 8.150 nan 0.000 0.493 621 H N -0.900 118.333 119.070 0.270 0.000 2.573 621 H HA 0.213 4.769 4.556 0.000 0.000 0.236 621 H C 0.166 175.712 175.328 0.364 0.000 0.907 621 H CA 0.451 56.581 56.048 0.137 0.000 1.058 621 H CB 0.254 29.921 29.762 -0.159 0.000 1.417 621 H HN 0.571 nan 8.280 nan 0.000 0.425 622 Q N 1.176 121.128 119.800 0.252 0.000 2.299 622 Q HA 0.053 4.393 4.340 0.000 0.000 0.246 622 Q C 0.624 176.643 176.000 0.032 0.000 0.935 622 Q CA 0.176 56.067 55.803 0.146 0.000 0.887 622 Q CB 1.881 30.672 28.738 0.088 0.000 1.223 622 Q HN 0.636 nan 8.270 nan 0.000 0.439 623 E N 0.873 120.990 120.200 -0.139 0.000 2.140 623 E HA -0.059 4.291 4.350 0.000 0.000 0.191 623 E C 0.868 177.292 176.600 -0.295 0.000 0.973 623 E CA 0.601 56.674 56.400 -0.545 0.000 0.829 623 E CB 0.578 29.933 29.700 -0.575 0.000 0.781 623 E HN 0.426 nan 8.360 nan 0.000 0.466 624 V N 0.552 120.383 119.914 -0.138 0.000 2.996 624 V HA 0.045 4.165 4.120 0.000 0.000 0.235 624 V C 0.325 176.390 176.094 -0.048 0.000 1.205 624 V CA 0.469 62.721 62.300 -0.080 0.000 1.225 624 V CB -0.154 31.643 31.823 -0.044 0.000 0.995 624 V HN 0.122 nan 8.190 nan 0.000 0.484 625 N N 2.099 120.783 118.700 -0.027 0.000 3.245 625 N HA 0.333 5.073 4.740 0.000 0.000 0.296 625 N C -0.581 174.927 175.510 -0.004 0.000 1.254 625 N CA -0.134 52.911 53.050 -0.008 0.000 1.190 625 N CB -0.079 38.413 38.487 0.008 0.000 1.460 625 N HN 0.378 nan 8.380 nan 0.000 0.538 626 L N 0.727 121.934 121.223 -0.027 0.000 2.490 626 L HA 0.038 4.378 4.340 0.000 0.000 0.274 626 L C 1.089 177.930 176.870 -0.048 0.000 1.201 626 L CA 0.140 54.957 54.840 -0.038 0.000 0.869 626 L CB 0.259 42.279 42.059 -0.065 0.000 1.123 626 L HN 0.432 nan 8.230 nan 0.000 0.484 627 E N 4.555 124.714 120.200 -0.068 0.000 2.392 627 E HA 0.063 4.413 4.350 0.000 0.000 0.259 627 E C -1.576 174.903 176.600 -0.202 0.000 1.108 627 E CA -1.174 55.172 56.400 -0.091 0.000 0.916 627 E CB 0.922 30.609 29.700 -0.022 0.000 0.989 627 E HN 0.299 nan 8.360 nan 0.000 0.432 628 P HA -0.292 nan 4.420 nan 0.000 0.212 628 P C 1.007 178.242 177.300 -0.108 0.000 1.174 628 P CA 2.050 65.114 63.100 -0.060 0.000 0.934 628 P CB -0.312 31.399 31.700 0.018 0.000 0.791 629 H N -0.947 118.113 119.070 -0.016 0.000 2.501 629 H HA -0.093 4.464 4.556 0.000 0.000 0.296 629 H C 0.299 175.616 175.328 -0.018 0.000 1.115 629 H CA 0.465 56.492 56.048 -0.034 0.000 1.242 629 H CB -1.656 28.053 29.762 -0.087 0.000 1.363 629 H HN -0.072 nan 8.280 nan 0.000 0.537 630 V N 2.331 121.956 119.914 -0.483 0.000 2.752 630 V HA -0.145 3.975 4.120 0.000 0.000 0.306 630 V C 0.600 176.658 176.094 -0.059 0.000 1.099 630 V CA 0.872 63.035 62.300 -0.229 0.000 1.240 630 V CB 0.558 32.254 31.823 -0.212 0.000 0.887 630 V HN 0.493 nan 8.190 nan 0.000 0.499 631 Q N 3.243 123.043 119.800 0.001 0.000 2.293 631 Q HA 0.464 4.804 4.340 0.000 0.000 0.261 631 Q C -0.342 175.665 176.000 0.011 0.000 0.960 631 Q CA -0.390 55.422 55.803 0.015 0.000 0.882 631 Q CB 2.081 30.841 28.738 0.037 0.000 1.275 631 Q HN 0.801 nan 8.270 nan 0.000 0.445 632 E N 4.275 124.477 120.200 0.004 0.000 2.145 632 E HA 0.397 4.747 4.350 0.000 0.000 0.262 632 E C -1.316 175.289 176.600 0.007 0.000 0.883 632 E CA -0.332 56.071 56.400 0.004 0.000 0.748 632 E CB 0.749 30.447 29.700 -0.003 0.000 1.140 632 E HN 0.523 nan 8.360 nan 0.000 0.417 633 I N 3.601 124.177 120.570 0.011 0.000 2.474 633 I HA 0.276 4.446 4.170 0.000 0.000 0.294 633 I C 0.359 176.480 176.117 0.007 0.000 1.005 633 I CA -1.038 60.265 61.300 0.005 0.000 1.113 633 I CB 1.785 39.786 38.000 0.002 0.000 1.289 633 I HN 0.454 nan 8.210 nan 0.000 0.436 634 E N 4.208 124.408 120.200 -0.000 0.000 2.374 634 E HA 0.314 4.664 4.350 0.000 0.000 0.260 634 E C -0.793 175.807 176.600 -0.000 0.000 1.101 634 E CA -0.491 55.911 56.400 0.003 0.000 0.907 634 E CB 1.924 31.620 29.700 -0.006 0.000 1.014 634 E HN 0.213 nan 8.360 nan 0.000 0.427 635 V N 1.915 121.842 119.914 0.021 0.000 2.394 635 V HA 0.019 4.139 4.120 0.000 0.000 0.282 635 V C 1.324 177.417 176.094 -0.001 0.000 1.031 635 V CA 0.004 62.313 62.300 0.016 0.000 0.881 635 V CB 1.289 33.161 31.823 0.081 0.000 0.982 635 V HN 0.815 nan 8.190 nan 0.000 0.451 636 S N 4.638 120.314 115.700 -0.039 0.000 2.456 636 S HA 0.271 4.741 4.470 0.000 0.000 0.224 636 S C 0.742 175.324 174.600 -0.030 0.000 1.035 636 S CA -0.087 58.091 58.200 -0.037 0.000 0.940 636 S CB 0.314 63.480 63.200 -0.057 0.000 0.799 636 S HN 0.679 nan 8.310 nan 0.000 0.508 637 R N -0.087 120.395 120.500 -0.030 0.000 2.739 637 R HA 0.594 4.934 4.340 0.000 0.000 0.271 637 R C -1.752 174.497 176.300 -0.084 0.000 1.010 637 R CA -0.642 55.411 56.100 -0.079 0.000 0.897 637 R CB 1.515 31.790 30.300 -0.042 0.000 1.236 637 R HN 0.195 nan 8.270 nan 0.000 0.466 638 L N 1.524 122.575 121.223 -0.286 0.000 2.365 638 L HA 0.627 4.968 4.340 0.000 0.000 0.273 638 L C -1.084 175.530 176.870 -0.426 0.000 1.000 638 L CA -0.756 53.982 54.840 -0.169 0.000 0.819 638 L CB 1.344 43.342 42.059 -0.102 0.000 1.284 638 L HN 0.440 nan 8.230 nan 0.000 0.418 639 F N 3.061 123.115 119.950 0.174 0.000 2.553 639 F HA 0.499 5.026 4.527 0.000 0.000 0.335 639 F C -0.349 175.642 175.800 0.317 0.000 1.148 639 F CA -0.415 57.733 58.000 0.248 0.000 0.963 639 F CB 1.455 40.606 39.000 0.251 0.000 1.217 639 F HN 0.157 nan 8.300 nan 0.000 0.441 640 L N 2.671 124.102 121.223 0.347 0.000 2.325 640 L HA 0.396 4.736 4.340 0.000 0.000 0.279 640 L C 0.587 177.529 176.870 0.119 0.000 1.054 640 L CA -0.896 54.065 54.840 0.201 0.000 0.804 640 L CB 1.000 43.098 42.059 0.064 0.000 1.200 640 L HN 0.504 nan 8.230 nan 0.000 0.436 641 E N 5.265 125.300 120.200 -0.276 0.000 2.480 641 E HA -0.031 4.319 4.350 0.000 0.000 0.258 641 E C -1.630 174.720 176.600 -0.416 0.000 0.984 641 E CA -1.086 54.766 56.400 -0.913 0.000 0.930 641 E CB 1.091 30.203 29.700 -0.980 0.000 0.936 641 E HN 0.330 nan 8.360 nan 0.000 0.466 642 P HA -0.113 nan 4.420 nan 0.000 0.229 642 P C 0.680 177.917 177.300 -0.105 0.000 1.150 642 P CA 1.097 64.118 63.100 -0.131 0.000 0.765 642 P CB 0.053 31.723 31.700 -0.051 0.000 0.783 643 T N -4.845 109.626 114.554 -0.138 0.000 3.252 643 T HA 0.327 4.677 4.350 0.000 0.000 0.286 643 T C 0.780 175.444 174.700 -0.060 0.000 1.013 643 T CA -0.632 61.425 62.100 -0.071 0.000 0.914 643 T CB -0.382 68.457 68.868 -0.048 0.000 1.131 643 T HN -0.032 nan 8.240 nan 0.000 0.529 644 R N 0.466 120.917 120.500 -0.082 0.000 3.936 644 R HA -0.113 4.227 4.340 0.000 0.000 0.366 644 R C -0.656 175.597 176.300 -0.078 0.000 1.158 644 R CA 0.551 56.612 56.100 -0.066 0.000 0.969 644 R CB -1.097 29.183 30.300 -0.034 0.000 1.504 644 R HN 0.348 nan 8.270 nan 0.000 0.538 645 K N 0.823 121.151 120.400 -0.119 0.000 2.202 645 K HA 0.037 4.358 4.320 0.000 0.000 0.264 645 K C 0.132 176.603 176.600 -0.216 0.000 1.010 645 K CA -0.313 55.889 56.287 -0.143 0.000 0.940 645 K CB 0.652 33.063 32.500 -0.148 0.000 0.983 645 K HN 0.030 nan 8.250 nan 0.000 0.475 646 D N 2.168 122.454 120.400 -0.189 0.000 2.767 646 D HA 0.164 4.805 4.640 0.000 0.000 0.231 646 D C -0.754 175.415 176.300 -0.219 0.000 1.105 646 D CA 0.141 54.044 54.000 -0.161 0.000 1.024 646 D CB -0.831 39.898 40.800 -0.119 0.000 1.123 646 D HN 0.346 nan 8.370 nan 0.000 0.470 647 I N 0.496 120.901 120.570 -0.276 0.000 2.692 647 I HA 0.618 4.788 4.170 0.000 0.000 0.293 647 I C -1.702 174.366 176.117 -0.082 0.000 1.200 647 I CA -0.541 60.613 61.300 -0.243 0.000 1.036 647 I CB 1.585 39.270 38.000 -0.524 0.000 1.258 647 I HN 0.138 nan 8.210 nan 0.000 0.421 648 A N 7.181 130.051 122.820 0.082 0.000 2.587 648 A HA 0.821 5.142 4.320 0.000 0.000 0.293 648 A C -2.088 175.661 177.584 0.275 0.000 1.087 648 A CA -0.567 51.615 52.037 0.241 0.000 0.692 648 A CB 1.818 20.888 19.000 0.116 0.000 1.291 648 A HN 0.632 nan 8.150 nan 0.000 0.407 649 L N 1.115 122.563 121.223 0.374 0.000 2.329 649 L HA 0.591 4.931 4.340 0.000 0.000 0.279 649 L C -1.083 176.050 176.870 0.439 0.000 1.014 649 L CA -0.546 54.502 54.840 0.347 0.000 0.814 649 L CB 1.680 43.864 42.059 0.207 0.000 1.257 649 L HN 0.621 nan 8.230 nan 0.000 0.424 650 L N 3.892 125.323 121.223 0.347 0.000 2.333 650 L HA 0.494 4.834 4.340 0.000 0.000 0.280 650 L C -0.208 176.719 176.870 0.095 0.000 1.004 650 L CA -0.557 54.410 54.840 0.212 0.000 0.820 650 L CB 1.762 43.866 42.059 0.075 0.000 1.247 650 L HN 0.468 nan 8.230 nan 0.000 0.416 651 K N 4.444 124.778 120.400 -0.110 0.000 2.234 651 K HA 0.499 4.819 4.320 0.000 0.000 0.277 651 K C -0.687 175.696 176.600 -0.362 0.000 1.038 651 K CA -0.598 55.276 56.287 -0.688 0.000 0.888 651 K CB 0.937 32.893 32.500 -0.908 0.000 1.091 651 K HN 0.531 nan 8.250 nan 0.000 0.467 652 L N 2.481 123.490 121.223 -0.357 0.000 2.452 652 L HA 0.077 4.417 4.340 0.000 0.000 0.267 652 L C 1.584 178.354 176.870 -0.167 0.000 1.188 652 L CA -0.309 54.421 54.840 -0.184 0.000 0.821 652 L CB 1.057 43.040 42.059 -0.127 0.000 1.102 652 L HN 0.712 nan 8.230 nan 0.000 0.470 653 S N 0.208 115.852 115.700 -0.093 0.000 2.383 653 S HA -0.064 4.406 4.470 0.000 0.000 0.227 653 S C 0.625 175.188 174.600 -0.062 0.000 1.026 653 S CA 1.010 59.168 58.200 -0.070 0.000 0.981 653 S CB -0.012 63.164 63.200 -0.040 0.000 0.818 653 S HN 0.828 nan 8.310 nan 0.000 0.472 654 S N 0.861 116.530 115.700 -0.053 0.000 2.536 654 S HA 0.608 5.078 4.470 0.000 0.000 0.287 654 S C -3.392 171.187 174.600 -0.036 0.000 1.101 654 S CA -1.972 56.206 58.200 -0.036 0.000 0.950 654 S CB 1.646 64.836 63.200 -0.017 0.000 1.056 654 S HN -0.129 nan 8.310 nan 0.000 0.481 655 P HA 0.306 nan 4.420 nan 0.000 0.267 655 P C -0.241 177.066 177.300 0.012 0.000 1.205 655 P CA -0.002 63.093 63.100 -0.009 0.000 0.765 655 P CB 0.160 31.865 31.700 0.009 0.000 0.828 656 A N 3.543 126.378 122.820 0.024 0.000 2.466 656 A HA 0.228 4.548 4.320 0.000 0.000 0.238 656 A C 0.002 177.616 177.584 0.049 0.000 1.074 656 A CA -0.211 51.850 52.037 0.039 0.000 0.774 656 A CB 0.000 19.034 19.000 0.056 0.000 1.015 656 A HN 0.398 nan 8.150 nan 0.000 0.498 657 V N 3.842 123.785 119.914 0.049 0.000 2.406 657 V HA 0.141 4.262 4.120 0.000 0.000 0.272 657 V C 0.042 176.175 176.094 0.065 0.000 1.043 657 V CA -0.497 61.837 62.300 0.056 0.000 0.915 657 V CB 0.771 32.623 31.823 0.047 0.000 0.988 657 V HN 0.593 nan 8.190 nan 0.000 0.466 658 I N 5.995 126.620 120.570 0.092 0.000 2.452 658 I HA 0.331 4.501 4.170 0.000 0.000 0.287 658 I C 0.817 177.005 176.117 0.118 0.000 1.079 658 I CA 0.622 61.989 61.300 0.111 0.000 1.387 658 I CB 0.589 38.695 38.000 0.176 0.000 1.404 658 I HN 0.870 nan 8.210 nan 0.000 0.522 659 T N 1.486 116.005 114.554 -0.058 0.000 2.645 659 T HA 0.330 4.681 4.350 0.000 0.000 0.273 659 T C 0.535 174.729 174.700 -0.844 0.000 0.960 659 T CA -0.516 61.455 62.100 -0.215 0.000 1.051 659 T CB 1.468 70.255 68.868 -0.135 0.000 1.366 659 T HN 0.491 nan 8.240 nan 0.000 0.536 660 D N -0.772 119.165 120.400 -0.773 0.000 2.336 660 D HA 0.130 4.771 4.640 0.000 0.000 0.229 660 D C 0.962 176.953 176.300 -0.515 0.000 1.061 660 D CA 0.233 53.722 54.000 -0.851 0.000 0.875 660 D CB -0.013 40.545 40.800 -0.404 0.000 0.904 660 D HN 0.650 nan 8.370 nan 0.000 0.525 661 K N -0.719 119.422 120.400 -0.432 0.000 2.491 661 K HA 0.214 4.534 4.320 0.000 0.000 0.211 661 K C -0.501 176.008 176.600 -0.152 0.000 1.210 661 K CA -0.032 56.060 56.287 -0.325 0.000 1.003 661 K CB 2.354 34.516 32.500 -0.564 0.000 1.009 661 K HN -0.078 nan 8.250 nan 0.000 0.577 662 V N 2.953 122.780 119.914 -0.144 0.000 2.357 662 V HA 0.446 4.567 4.120 0.000 0.000 0.281 662 V C -0.973 175.114 176.094 -0.012 0.000 1.015 662 V CA -0.557 61.729 62.300 -0.023 0.000 0.827 662 V CB 1.198 33.035 31.823 0.024 0.000 1.018 662 V HN 0.110 nan 8.190 nan 0.000 0.432 663 I N 6.722 127.332 120.570 0.067 0.000 2.607 663 I HA 0.446 4.616 4.170 0.000 0.000 0.290 663 I C -2.681 173.644 176.117 0.346 0.000 1.129 663 I CA -2.080 59.322 61.300 0.169 0.000 1.042 663 I CB 3.344 41.430 38.000 0.142 0.000 1.242 663 I HN 0.377 nan 8.210 nan 0.000 0.421 664 P HA 0.183 nan 4.420 nan 0.000 0.271 664 P C -0.645 176.807 177.300 0.254 0.000 1.218 664 P CA -0.225 63.039 63.100 0.273 0.000 0.780 664 P CB 0.705 32.507 31.700 0.170 0.000 0.901 665 A N 2.166 125.027 122.820 0.069 0.000 2.304 665 A HA 0.409 4.729 4.320 0.000 0.000 0.271 665 A C -0.006 177.449 177.584 -0.215 0.000 1.091 665 A CA -0.302 51.484 52.037 -0.419 0.000 0.812 665 A CB 0.038 18.571 19.000 -0.779 0.000 1.056 665 A HN 0.612 nan 8.150 nan 0.000 0.489 666 c N 0.776 119.224 118.600 -0.253 0.000 2.405 666 c HA 0.551 5.121 4.570 0.000 0.000 0.365 666 c C 0.480 174.485 174.090 -0.141 0.000 1.233 666 c CA -0.536 55.706 56.329 -0.146 0.000 2.230 666 c CB -0.409 42.022 42.510 -0.132 0.000 2.443 666 c HN 0.690 nan 8.230 nan 0.000 0.556 667 L N 3.961 125.124 121.223 -0.100 0.000 2.360 667 L HA 0.473 4.813 4.340 0.000 0.000 0.271 667 L C -1.747 175.069 176.870 -0.090 0.000 1.057 667 L CA -1.236 53.557 54.840 -0.077 0.000 0.803 667 L CB 1.201 43.225 42.059 -0.058 0.000 1.207 667 L HN 0.482 nan 8.230 nan 0.000 0.445 668 P HA 0.153 nan 4.420 nan 0.000 0.278 668 P C -0.867 176.383 177.300 -0.084 0.000 1.266 668 P CA -0.547 62.487 63.100 -0.109 0.000 0.807 668 P CB 1.087 32.774 31.700 -0.023 0.000 1.094 669 S N -0.062 115.561 115.700 -0.128 0.000 2.576 669 S HA 0.292 4.763 4.470 0.000 0.000 0.276 669 S C -2.343 172.266 174.600 0.014 0.000 1.339 669 S CA -1.053 57.109 58.200 -0.064 0.000 1.039 669 S CB -0.820 62.333 63.200 -0.080 0.000 0.902 669 S HN 0.244 nan 8.310 nan 0.000 0.516 670 P HA 0.101 nan 4.420 nan 0.000 0.261 670 P C -0.030 177.292 177.300 0.037 0.000 1.173 670 P CA 0.547 63.658 63.100 0.018 0.000 0.760 670 P CB -0.022 31.676 31.700 -0.003 0.000 0.783 671 N N -0.753 117.963 118.700 0.026 0.000 2.828 671 N HA -0.259 4.481 4.740 0.000 0.000 0.248 671 N C -0.116 175.426 175.510 0.053 0.000 1.044 671 N CA 0.748 53.804 53.050 0.011 0.000 0.851 671 N CB -2.144 36.333 38.487 -0.016 0.000 1.136 671 N HN 0.533 nan 8.380 nan 0.000 0.572 672 Y N 1.385 121.666 120.300 -0.032 0.000 2.497 672 Y HA 0.262 4.812 4.550 0.001 0.000 0.334 672 Y C 0.301 176.187 175.900 -0.024 0.000 1.199 672 Y CA 0.045 58.128 58.100 -0.028 0.000 1.425 672 Y CB 0.776 39.219 38.460 -0.029 0.000 1.291 672 Y HN -0.072 nan 8.280 nan 0.000 0.562 673 V N 8.604 128.078 119.914 -0.734 0.000 2.293 673 V HA 0.165 4.285 4.120 0.000 0.000 0.275 673 V C -0.422 175.194 176.094 -0.795 0.000 1.021 673 V CA -0.971 61.001 62.300 -0.546 0.000 0.815 673 V CB 0.850 32.483 31.823 -0.316 0.000 1.025 673 V HN 0.747 nan 8.190 nan 0.000 0.448 674 V N 6.159 125.789 119.914 -0.474 0.000 2.599 674 V HA 0.568 4.688 4.120 0.000 0.000 0.300 674 V C 0.968 176.955 176.094 -0.179 0.000 1.034 674 V CA 0.238 62.406 62.300 -0.221 0.000 1.115 674 V CB 0.887 32.730 31.823 0.034 0.000 0.934 674 V HN 1.037 nan 8.190 nan 0.000 0.485 675 A N 4.808 127.556 122.820 -0.121 0.000 2.448 675 A HA 0.257 4.578 4.320 0.000 0.000 0.239 675 A C 0.354 177.902 177.584 -0.060 0.000 1.080 675 A CA 0.102 52.087 52.037 -0.085 0.000 0.779 675 A CB -0.038 18.935 19.000 -0.044 0.000 1.026 675 A HN 1.109 nan 8.150 nan 0.000 0.499 676 D N 0.227 120.592 120.400 -0.058 0.000 2.472 676 D HA 0.169 4.809 4.640 0.000 0.000 0.237 676 D C 0.881 177.154 176.300 -0.045 0.000 1.141 676 D CA 0.858 54.825 54.000 -0.053 0.000 0.875 676 D CB 0.263 41.035 40.800 -0.047 0.000 1.192 676 D HN 0.524 nan 8.370 nan 0.000 0.450 677 R N 0.569 121.035 120.500 -0.056 0.000 3.922 677 R HA -0.151 4.189 4.340 0.000 0.000 0.447 677 R C -0.082 176.189 176.300 -0.047 0.000 1.035 677 R CA 0.891 56.958 56.100 -0.054 0.000 1.289 677 R CB -3.199 27.080 30.300 -0.035 0.000 1.906 677 R HN 0.516 nan 8.270 nan 0.000 0.540 678 T N 3.415 117.945 114.554 -0.039 0.000 2.867 678 T HA 0.109 4.459 4.350 0.000 0.000 0.297 678 T C 0.684 175.356 174.700 -0.046 0.000 0.989 678 T CA 0.190 62.280 62.100 -0.017 0.000 1.159 678 T CB 0.515 69.387 68.868 0.005 0.000 0.928 678 T HN 0.132 nan 8.240 nan 0.000 0.538 679 E N 2.316 122.496 120.200 -0.033 0.000 2.290 679 E HA 0.364 4.714 4.350 0.000 0.000 0.277 679 E C -0.441 176.097 176.600 -0.102 0.000 1.035 679 E CA -0.621 55.710 56.400 -0.114 0.000 0.873 679 E CB 0.342 29.983 29.700 -0.099 0.000 1.029 679 E HN 0.457 nan 8.360 nan 0.000 0.419 680 c N 2.682 121.133 118.600 -0.248 0.000 2.973 680 c HA 0.646 5.216 4.570 0.000 0.000 0.329 680 c C -0.754 173.075 174.090 -0.435 0.000 1.327 680 c CA -0.782 55.460 56.329 -0.146 0.000 1.632 680 c CB 0.598 43.033 42.510 -0.125 0.000 2.098 680 c HN 0.707 nan 8.230 nan 0.000 0.469 681 F N 0.930 120.861 119.950 -0.032 0.000 2.569 681 F HA 0.637 5.164 4.527 0.000 0.000 0.312 681 F C -0.160 175.482 175.800 -0.262 0.000 1.109 681 F CA -0.537 57.376 58.000 -0.144 0.000 0.919 681 F CB 1.244 40.111 39.000 -0.222 0.000 1.211 681 F HN 0.427 nan 8.300 nan 0.000 0.446 682 I N 2.827 123.356 120.570 -0.068 0.000 2.412 682 I HA 0.671 4.841 4.170 0.000 0.000 0.296 682 I C -0.656 175.362 176.117 -0.164 0.000 0.987 682 I CA -0.064 61.181 61.300 -0.093 0.000 1.180 682 I CB 1.402 39.418 38.000 0.026 0.000 1.340 682 I HN 0.746 nan 8.210 nan 0.000 0.455 683 T N 2.744 117.159 114.554 -0.232 0.000 2.907 683 T HA 0.964 5.315 4.350 0.000 0.000 0.292 683 T C -0.307 174.281 174.700 -0.186 0.000 1.043 683 T CA -0.587 61.309 62.100 -0.341 0.000 1.003 683 T CB 1.874 70.330 68.868 -0.686 0.000 1.084 683 T HN 1.097 nan 8.240 nan 0.000 0.483 684 G N -0.381 108.266 108.800 -0.254 0.000 2.321 684 G HA2 0.326 4.286 3.960 0.000 0.000 0.298 684 G HA3 0.326 4.286 3.960 0.000 0.000 0.298 684 G C -0.612 174.163 174.900 -0.208 0.000 1.385 684 G CA -0.782 44.245 45.100 -0.121 0.000 0.856 684 G HN 0.665 nan 8.290 nan 0.000 0.584 685 W N 0.346 121.638 121.300 -0.015 0.000 2.630 685 W HA 0.334 4.994 4.660 0.000 0.000 0.271 685 W C 1.663 178.204 176.519 0.036 0.000 1.244 685 W CA 1.351 58.650 57.345 -0.077 0.000 1.353 685 W CB 0.058 29.344 29.460 -0.290 0.000 1.080 685 W HN 1.473 nan 8.180 nan 0.000 0.594 686 G N 1.474 110.505 108.800 0.384 0.000 2.692 686 G HA2 -0.305 3.656 3.960 0.000 0.000 0.248 686 G HA3 -0.305 3.656 3.960 0.000 0.000 0.248 686 G C -0.488 174.585 174.900 0.287 0.000 1.340 686 G CA -0.204 45.093 45.100 0.327 0.000 0.896 686 G HN 0.102 nan 8.290 nan 0.000 0.570 687 E N 0.195 120.518 120.200 0.205 0.000 2.185 687 E HA 0.592 4.943 4.350 0.000 0.000 0.261 687 E C -0.765 175.897 176.600 0.104 0.000 0.879 687 E CA 0.216 56.712 56.400 0.161 0.000 0.756 687 E CB 1.504 31.293 29.700 0.148 0.000 1.152 687 E HN 0.996 nan 8.360 nan 0.000 0.416 688 T N 3.846 118.458 114.554 0.096 0.000 4.013 688 T HA 0.086 4.436 4.350 0.000 0.000 0.431 688 T C -1.881 172.857 174.700 0.063 0.000 1.108 688 T CA -0.464 61.678 62.100 0.070 0.000 1.053 688 T CB 0.367 69.273 68.868 0.064 0.000 1.295 688 T HN 0.460 nan 8.240 nan 0.000 0.437 689 Q N 1.999 121.832 119.800 0.054 0.000 2.290 689 Q HA 0.606 4.946 4.340 0.000 0.000 0.269 689 Q C 0.624 176.649 176.000 0.041 0.000 1.016 689 Q CA 0.110 55.939 55.803 0.044 0.000 0.754 689 Q CB 1.948 30.712 28.738 0.043 0.000 1.247 689 Q HN 1.134 nan 8.270 nan 0.000 0.451 690 G N 1.318 110.143 108.800 0.041 0.000 2.234 690 G HA2 -0.150 3.810 3.960 0.000 0.000 0.153 690 G HA3 -0.150 3.810 3.960 0.000 0.000 0.153 690 G C 0.281 175.216 174.900 0.059 0.000 1.013 690 G CA 0.169 45.295 45.100 0.044 0.000 0.712 690 G HN 0.553 nan 8.290 nan 0.000 0.491 691 T N -0.325 114.272 114.554 0.070 0.000 2.548 691 T HA 0.691 5.041 4.350 0.000 0.000 0.214 691 T C -0.513 174.283 174.700 0.161 0.000 0.873 691 T CA -0.393 61.773 62.100 0.109 0.000 1.180 691 T CB 0.814 69.746 68.868 0.108 0.000 1.960 691 T HN 0.465 nan 8.240 nan 0.000 0.505 692 F N 0.781 120.748 119.950 0.029 0.000 2.470 692 F HA 0.550 5.078 4.527 0.000 0.000 0.329 692 F C 1.216 177.035 175.800 0.033 0.000 1.072 692 F CA -0.109 57.909 58.000 0.030 0.000 0.989 692 F CB 0.852 39.868 39.000 0.027 0.000 1.193 692 F HN 0.758 nan 8.300 nan 0.000 0.481 693 G N 3.058 111.256 108.800 -1.003 0.000 2.187 693 G HA2 -0.161 3.800 3.960 0.000 0.000 0.261 693 G HA3 -0.161 3.800 3.960 0.000 0.000 0.261 693 G C 0.155 174.907 174.900 -0.247 0.000 1.000 693 G CA 0.226 44.947 45.100 -0.632 0.000 0.718 693 G HN 1.254 nan 8.290 nan 0.000 0.519 694 A N -0.575 122.152 122.820 -0.156 0.000 2.488 694 A HA 0.660 4.980 4.320 0.000 0.000 0.249 694 A C 2.020 179.590 177.584 -0.024 0.000 1.083 694 A CA 1.463 53.475 52.037 -0.042 0.000 0.768 694 A CB 0.034 19.030 19.000 -0.006 0.000 1.017 694 A HN 2.311 nan 8.150 nan 0.000 0.496 695 G N 0.960 109.786 108.800 0.043 0.000 2.189 695 G HA2 -0.227 3.734 3.960 0.000 0.000 0.267 695 G HA3 -0.227 3.734 3.960 0.000 0.000 0.267 695 G C 0.074 175.066 174.900 0.154 0.000 0.975 695 G CA 0.764 45.911 45.100 0.079 0.000 0.644 695 G HN 0.813 nan 8.290 nan 0.000 0.537 696 L N -0.097 121.135 121.223 0.014 0.000 2.331 696 L HA 0.675 5.015 4.340 0.000 0.000 0.275 696 L C 0.648 177.202 176.870 -0.528 0.000 1.022 696 L CA -1.399 53.286 54.840 -0.258 0.000 0.812 696 L CB 1.486 43.367 42.059 -0.296 0.000 1.257 696 L HN 0.084 nan 8.230 nan 0.000 0.435 697 L N 3.051 123.666 121.223 -1.014 0.000 2.455 697 L HA 0.157 4.498 4.340 0.000 0.000 0.272 697 L C -0.224 176.306 176.870 -0.566 0.000 1.174 697 L CA 0.740 54.856 54.840 -1.208 0.000 0.869 697 L CB 0.031 41.466 42.059 -1.040 0.000 1.130 697 L HN 0.498 nan 8.230 nan 0.000 0.474 698 K N 3.929 124.055 120.400 -0.456 0.000 2.295 698 K HA 0.621 4.941 4.320 0.000 0.000 0.239 698 K C -1.104 175.408 176.600 -0.146 0.000 0.991 698 K CA -0.798 55.372 56.287 -0.194 0.000 0.845 698 K CB 1.911 34.340 32.500 -0.119 0.000 1.197 698 K HN 0.714 nan 8.250 nan 0.000 0.441 699 E N -0.182 120.002 120.200 -0.027 0.000 2.408 699 E HA 0.750 5.100 4.350 0.000 0.000 0.275 699 E C -1.778 174.886 176.600 0.107 0.000 0.935 699 E CA -1.318 55.083 56.400 0.003 0.000 0.775 699 E CB 2.144 31.909 29.700 0.108 0.000 1.277 699 E HN 0.524 nan 8.360 nan 0.000 0.455 700 A N 2.062 124.971 122.820 0.149 0.000 2.465 700 A HA 0.273 4.593 4.320 0.000 0.000 0.292 700 A C -1.109 176.531 177.584 0.092 0.000 1.041 700 A CA -0.669 51.455 52.037 0.145 0.000 0.718 700 A CB 1.872 20.933 19.000 0.101 0.000 1.266 700 A HN 0.594 nan 8.150 nan 0.000 0.403 701 Q N 2.230 122.037 119.800 0.011 0.000 2.295 701 Q HA 0.538 4.879 4.340 0.000 0.000 0.259 701 Q C -1.400 174.436 176.000 -0.273 0.000 0.976 701 Q CA 0.060 55.601 55.803 -0.437 0.000 0.923 701 Q CB 0.396 28.880 28.738 -0.423 0.000 1.185 701 Q HN 0.698 nan 8.270 nan 0.000 0.410 702 L N 7.081 128.089 121.223 -0.357 0.000 2.356 702 L HA 0.563 4.903 4.340 0.000 0.000 0.277 702 L C -2.365 174.325 176.870 -0.300 0.000 0.996 702 L CA -2.388 52.275 54.840 -0.295 0.000 0.822 702 L CB 1.832 43.755 42.059 -0.226 0.000 1.256 702 L HN 0.554 nan 8.230 nan 0.000 0.413 703 P HA 0.161 nan 4.420 nan 0.000 0.288 703 P C -0.426 176.763 177.300 -0.186 0.000 1.267 703 P CA -0.431 62.544 63.100 -0.208 0.000 0.815 703 P CB 1.710 33.303 31.700 -0.178 0.000 0.989 704 V N 3.109 122.940 119.914 -0.137 0.000 2.775 704 V HA 0.392 4.512 4.120 0.000 0.000 0.299 704 V C -0.363 175.668 176.094 -0.105 0.000 1.062 704 V CA -0.204 62.028 62.300 -0.114 0.000 1.063 704 V CB -0.013 31.758 31.823 -0.086 0.000 0.994 704 V HN 0.294 nan 8.190 nan 0.000 0.483 705 I N 4.803 125.315 120.570 -0.097 0.000 2.382 705 I HA 0.378 4.549 4.170 0.000 0.000 0.286 705 I C 0.352 176.427 176.117 -0.070 0.000 1.002 705 I CA -0.471 60.769 61.300 -0.100 0.000 1.135 705 I CB 1.590 39.505 38.000 -0.141 0.000 1.288 705 I HN 0.874 nan 8.210 nan 0.000 0.448 706 E N 4.934 125.098 120.200 -0.061 0.000 2.467 706 E HA -0.023 4.327 4.350 0.000 0.000 0.264 706 E C 0.123 176.704 176.600 -0.031 0.000 1.020 706 E CA -0.143 56.229 56.400 -0.047 0.000 0.945 706 E CB 0.462 30.137 29.700 -0.043 0.000 0.942 706 E HN 0.569 nan 8.360 nan 0.000 0.449 707 N N 1.598 120.285 118.700 -0.022 0.000 2.137 707 N HA -0.228 4.512 4.740 0.000 0.000 0.190 707 N C 1.543 177.059 175.510 0.010 0.000 1.017 707 N CA 1.198 54.246 53.050 -0.003 0.000 0.859 707 N CB -0.075 38.410 38.487 -0.003 0.000 1.002 707 N HN 0.454 nan 8.380 nan 0.000 0.428 708 K N 0.842 121.245 120.400 0.005 0.000 2.032 708 K HA -0.116 4.205 4.320 0.000 0.000 0.209 708 K C 1.925 178.550 176.600 0.041 0.000 1.048 708 K CA 1.063 57.362 56.287 0.019 0.000 0.927 708 K CB 0.078 32.583 32.500 0.009 0.000 0.712 708 K HN -0.006 nan 8.250 nan 0.000 0.441 709 V N 0.150 120.080 119.914 0.027 0.000 2.488 709 V HA -0.228 3.893 4.120 0.000 0.000 0.246 709 V C 2.336 178.468 176.094 0.064 0.000 1.046 709 V CA 1.363 63.689 62.300 0.044 0.000 1.053 709 V CB -0.131 31.685 31.823 -0.012 0.000 0.679 709 V HN 0.547 nan 8.190 nan 0.000 0.458 710 c N 1.029 119.636 118.600 0.013 0.000 2.422 710 c HA -0.080 4.490 4.570 0.000 0.000 0.279 710 c C 2.272 176.437 174.090 0.126 0.000 1.305 710 c CA 0.922 57.262 56.329 0.018 0.000 1.757 710 c CB -1.449 41.057 42.510 -0.007 0.000 1.962 710 c HN 0.584 nan 8.230 nan 0.000 0.499 711 N N 0.990 119.754 118.700 0.107 0.000 2.421 711 N HA 0.105 4.845 4.740 0.000 0.000 0.201 711 N C 0.204 175.794 175.510 0.133 0.000 1.198 711 N CA 0.260 53.370 53.050 0.101 0.000 0.838 711 N CB -0.270 38.254 38.487 0.061 0.000 1.011 711 N HN 0.641 nan 8.380 nan 0.000 0.463 712 R N -0.220 120.415 120.500 0.225 0.000 2.594 712 R HA 0.004 4.345 4.340 0.000 0.000 0.272 712 R C 0.951 177.327 176.300 0.128 0.000 1.074 712 R CA -0.386 55.840 56.100 0.210 0.000 1.105 712 R CB 0.584 31.069 30.300 0.310 0.000 1.008 712 R HN 0.152 nan 8.270 nan 0.000 0.472 713 Y N 2.468 122.742 120.300 -0.043 0.000 2.029 713 Y HA -0.367 4.183 4.550 -0.000 0.000 0.269 713 Y C 1.926 177.714 175.900 -0.186 0.000 1.201 713 Y CA 2.407 60.453 58.100 -0.091 0.000 1.115 713 Y CB 0.143 38.550 38.460 -0.089 0.000 0.945 713 Y HN 0.645 nan 8.280 nan 0.000 0.497 714 E N -1.076 119.030 120.200 -0.157 0.000 2.401 714 E HA -0.145 4.205 4.350 0.000 0.000 0.199 714 E C 0.988 177.222 176.600 -0.610 0.000 1.023 714 E CA 1.030 57.161 56.400 -0.449 0.000 0.859 714 E CB -0.435 28.835 29.700 -0.716 0.000 0.780 714 E HN 0.514 nan 8.360 nan 0.000 0.523 715 F N -0.143 119.820 119.950 0.023 0.000 2.243 715 F HA 0.195 4.722 4.527 0.000 0.000 0.205 715 F C 1.700 177.481 175.800 -0.031 0.000 1.141 715 F CA -0.723 57.279 58.000 0.003 0.000 1.193 715 F CB -0.110 38.901 39.000 0.018 0.000 1.576 715 F HN -0.211 nan 8.300 nan 0.000 0.484 716 L N 0.196 121.538 121.223 0.199 0.000 2.585 716 L HA 0.215 4.555 4.340 0.000 0.000 0.226 716 L C -0.026 176.845 176.870 0.001 0.000 1.113 716 L CA 0.284 55.166 54.840 0.069 0.000 0.876 716 L CB -0.618 41.483 42.059 0.071 0.000 1.072 716 L HN 0.365 nan 8.230 nan 0.000 0.468 717 N N 0.683 119.379 118.700 -0.007 0.000 2.629 717 N HA -0.247 4.493 4.740 0.000 0.000 0.278 717 N C 1.099 176.598 175.510 -0.019 0.000 1.102 717 N CA 0.206 53.224 53.050 -0.054 0.000 0.759 717 N CB -0.531 37.817 38.487 -0.232 0.000 0.911 717 N HN 0.549 nan 8.380 nan 0.000 0.553 718 G N 0.990 109.802 108.800 0.020 0.000 2.200 718 G HA2 -0.380 3.580 3.960 0.000 0.000 0.268 718 G HA3 -0.380 3.580 3.960 0.000 0.000 0.268 718 G C 0.882 175.787 174.900 0.008 0.000 0.986 718 G CA 0.964 46.075 45.100 0.018 0.000 0.677 718 G HN 0.694 nan 8.290 nan 0.000 0.532 719 R N -0.851 119.651 120.500 0.003 0.000 2.275 719 R HA 0.265 4.605 4.340 0.000 0.000 0.199 719 R C 0.915 177.221 176.300 0.010 0.000 0.989 719 R CA 0.422 56.523 56.100 0.001 0.000 1.016 719 R CB 0.386 30.681 30.300 -0.009 0.000 0.918 719 R HN 0.337 nan 8.270 nan 0.000 0.473 720 V N 1.868 121.793 119.914 0.019 0.000 2.432 720 V HA 0.084 4.205 4.120 0.000 0.000 0.271 720 V C 0.288 176.394 176.094 0.019 0.000 1.046 720 V CA -0.022 62.291 62.300 0.023 0.000 0.945 720 V CB 1.263 33.104 31.823 0.030 0.000 0.992 720 V HN 0.210 nan 8.190 nan 0.000 0.471 721 Q N 2.040 121.853 119.800 0.020 0.000 2.207 721 Q HA 0.283 4.623 4.340 0.000 0.000 0.237 721 Q C 1.461 177.467 176.000 0.010 0.000 0.998 721 Q CA 0.080 55.890 55.803 0.013 0.000 0.951 721 Q CB 1.284 30.030 28.738 0.013 0.000 1.213 721 Q HN 0.873 nan 8.270 nan 0.000 0.499 722 S N -1.405 114.291 115.700 -0.006 0.000 2.442 722 S HA -0.132 4.338 4.470 0.000 0.000 0.236 722 S C 1.443 176.032 174.600 -0.018 0.000 1.007 722 S CA 1.578 59.766 58.200 -0.021 0.000 0.965 722 S CB -0.537 62.638 63.200 -0.042 0.000 0.773 722 S HN 0.773 nan 8.310 nan 0.000 0.504 723 T N -1.498 113.058 114.554 0.003 0.000 3.194 723 T HA 0.374 4.724 4.350 0.000 0.000 0.251 723 T C -0.009 174.786 174.700 0.158 0.000 1.132 723 T CA -0.222 61.911 62.100 0.054 0.000 1.028 723 T CB -0.260 68.668 68.868 0.099 0.000 0.976 723 T HN 0.466 nan 8.240 nan 0.000 0.535 724 E N 0.665 120.924 120.200 0.098 0.000 2.416 724 E HA 0.790 5.140 4.350 0.000 0.000 0.273 724 E C -0.827 175.822 176.600 0.082 0.000 0.935 724 E CA -1.054 55.410 56.400 0.107 0.000 0.784 724 E CB 2.257 32.006 29.700 0.080 0.000 1.301 724 E HN 0.398 nan 8.360 nan 0.000 0.454 725 L N -2.343 118.942 121.223 0.105 0.000 2.409 725 L HA 0.891 5.231 4.340 0.000 0.000 0.255 725 L C -1.233 175.705 176.870 0.114 0.000 1.027 725 L CA -0.985 53.900 54.840 0.075 0.000 0.834 725 L CB 1.768 43.857 42.059 0.050 0.000 1.426 725 L HN 0.613 nan 8.230 nan 0.000 0.411 726 c N 1.121 119.761 118.600 0.066 0.000 2.529 726 c HA 1.018 5.588 4.570 0.000 0.000 0.329 726 c C 0.213 174.317 174.090 0.023 0.000 1.194 726 c CA -0.212 56.164 56.329 0.079 0.000 1.779 726 c CB 1.008 43.529 42.510 0.018 0.000 2.322 726 c HN 1.074 nan 8.230 nan 0.000 0.500 727 A N 1.478 124.323 122.820 0.041 0.000 2.532 727 A HA 0.930 5.251 4.320 0.000 0.000 0.296 727 A C -0.290 177.255 177.584 -0.067 0.000 1.058 727 A CA 0.464 52.455 52.037 -0.076 0.000 0.729 727 A CB 0.959 19.851 19.000 -0.179 0.000 1.285 727 A HN 2.338 nan 8.150 nan 0.000 0.396 728 G N 1.507 110.173 108.800 -0.224 0.000 2.288 728 G HA2 0.356 4.316 3.960 0.000 0.000 0.227 728 G HA3 0.356 4.316 3.960 0.000 0.000 0.227 728 G C -1.298 173.253 174.900 -0.582 0.000 1.339 728 G CA -0.577 44.315 45.100 -0.347 0.000 1.057 728 G HN 1.237 nan 8.290 nan 0.000 0.470 729 H N 0.085 119.134 119.070 -0.035 0.000 2.524 729 H HA 0.547 5.103 4.556 0.000 0.000 0.353 729 H C 0.552 175.835 175.328 -0.076 0.000 1.136 729 H CA -0.604 55.413 56.048 -0.051 0.000 1.193 729 H CB 2.134 31.884 29.762 -0.021 0.000 1.558 729 H HN 0.293 nan 8.280 nan 0.000 0.515 730 L N 0.755 121.968 121.223 -0.017 0.000 2.592 730 L HA 0.340 4.680 4.340 0.000 0.000 0.227 730 L C 0.694 177.637 176.870 0.121 0.000 1.127 730 L CA 0.222 54.992 54.840 -0.116 0.000 0.884 730 L CB 0.178 42.016 42.059 -0.369 0.000 1.065 730 L HN 0.607 nan 8.230 nan 0.000 0.457 731 A N -1.826 121.067 122.820 0.121 0.000 2.515 731 A HA 0.545 4.865 4.320 0.000 0.000 0.292 731 A C 0.621 178.242 177.584 0.063 0.000 1.065 731 A CA 0.065 52.169 52.037 0.111 0.000 0.641 731 A CB 0.024 19.089 19.000 0.108 0.000 1.306 731 A HN 0.106 nan 8.150 nan 0.000 0.441 732 G N -0.944 107.875 108.800 0.031 0.000 2.296 732 G HA2 0.161 4.121 3.960 0.000 0.000 0.282 732 G HA3 0.161 4.121 3.960 0.000 0.000 0.282 732 G C 1.015 175.874 174.900 -0.069 0.000 1.014 732 G CA 1.409 46.498 45.100 -0.018 0.000 0.812 732 G HN 2.113 nan 8.290 nan 0.000 0.508 733 G N -1.884 106.901 108.800 -0.024 0.000 2.521 733 G HA2 0.685 4.646 3.960 0.000 0.000 0.323 733 G HA3 0.685 4.646 3.960 0.000 0.000 0.323 733 G C 0.077 174.969 174.900 -0.013 0.000 1.211 733 G CA 0.523 45.600 45.100 -0.038 0.000 0.979 733 G HN 0.649 nan 8.290 nan 0.000 0.490 734 T N -1.409 113.142 114.554 -0.006 0.000 2.884 734 T HA 0.375 4.725 4.350 0.000 0.000 0.277 734 T C -0.911 173.795 174.700 0.010 0.000 0.976 734 T CA -0.498 61.602 62.100 -0.000 0.000 0.956 734 T CB 1.396 70.264 68.868 -0.001 0.000 1.113 734 T HN 0.360 nan 8.240 nan 0.000 0.554 735 D N 1.591 121.988 120.400 -0.004 0.000 2.458 735 D HA 0.395 5.035 4.640 0.000 0.000 0.258 735 D C -1.128 175.146 176.300 -0.042 0.000 1.134 735 D CA -0.205 53.785 54.000 -0.016 0.000 0.915 735 D CB 0.218 41.008 40.800 -0.018 0.000 1.028 735 D HN 0.545 nan 8.370 nan 0.000 0.508 736 S N 1.689 117.357 115.700 -0.053 0.000 2.535 736 S HA 0.304 4.774 4.470 0.000 0.000 0.272 736 S C -0.777 173.727 174.600 -0.161 0.000 1.149 736 S CA -0.743 57.394 58.200 -0.104 0.000 0.888 736 S CB 0.703 63.867 63.200 -0.060 0.000 1.110 736 S HN 0.297 nan 8.310 nan 0.000 0.463 737 c N 4.834 123.215 118.600 -0.365 0.000 2.345 737 c HA 0.368 4.938 4.570 0.000 0.000 0.349 737 c C 0.991 174.879 174.090 -0.337 0.000 1.130 737 c CA -0.573 55.354 56.329 -0.670 0.000 1.574 737 c CB -1.764 39.763 42.510 -1.638 0.000 2.108 737 c HN 0.824 nan 8.230 nan 0.000 0.516 738 Q N 2.097 121.952 119.800 0.092 0.000 2.454 738 Q HA 0.459 4.799 4.340 0.000 0.000 0.247 738 Q C 1.135 177.425 176.000 0.483 0.000 1.028 738 Q CA 0.600 56.557 55.803 0.256 0.000 0.910 738 Q CB 0.452 29.321 28.738 0.219 0.000 1.276 738 Q HN 0.978 nan 8.270 nan 0.000 0.489 739 G N 1.846 110.846 108.800 0.333 0.000 2.564 739 G HA2 -0.251 3.709 3.960 0.000 0.000 0.273 739 G HA3 -0.251 3.709 3.960 0.000 0.000 0.273 739 G C -0.919 174.250 174.900 0.448 0.000 1.242 739 G CA 0.016 45.299 45.100 0.304 0.000 0.951 739 G HN 0.735 nan 8.290 nan 0.000 0.564 740 D N 0.735 121.295 120.400 0.266 0.000 2.457 740 D HA 0.599 5.239 4.640 0.000 0.000 0.240 740 D C 0.693 176.786 176.300 -0.345 0.000 1.041 740 D CA 0.418 54.496 54.000 0.130 0.000 0.861 740 D CB 1.657 42.581 40.800 0.206 0.000 1.394 740 D HN 0.927 nan 8.370 nan 0.000 0.473 741 A N 0.248 122.563 122.820 -0.841 0.000 2.520 741 A HA 0.438 4.758 4.320 0.000 0.000 0.235 741 A C 1.420 178.767 177.584 -0.394 0.000 1.065 741 A CA 0.943 52.421 52.037 -0.932 0.000 0.764 741 A CB -0.162 18.414 19.000 -0.706 0.000 1.002 741 A HN 0.897 nan 8.150 nan 0.000 0.502 742 G N 1.168 109.792 108.800 -0.293 0.000 2.245 742 G HA2 -0.063 3.897 3.960 0.000 0.000 0.264 742 G HA3 -0.063 3.897 3.960 0.000 0.000 0.264 742 G C 1.084 175.942 174.900 -0.070 0.000 0.985 742 G CA 0.790 45.802 45.100 -0.147 0.000 0.625 742 G HN 2.046 nan 8.290 nan 0.000 0.536 743 G N 0.881 109.644 108.800 -0.061 0.000 2.667 743 G HA2 0.523 4.483 3.960 0.000 0.000 0.250 743 G HA3 0.523 4.483 3.960 0.000 0.000 0.250 743 G C -1.609 173.324 174.900 0.056 0.000 1.212 743 G CA 0.033 45.151 45.100 0.030 0.000 0.874 743 G HN 0.414 nan 8.290 nan 0.000 0.561 744 P HA 0.293 nan 4.420 nan 0.000 0.279 744 P C -0.952 176.348 177.300 -0.000 0.000 1.252 744 P CA -0.569 62.563 63.100 0.054 0.000 0.811 744 P CB 1.794 33.560 31.700 0.110 0.000 1.035 745 L N 3.282 124.479 121.223 -0.043 0.000 2.415 745 L HA 0.379 4.719 4.340 0.000 0.000 0.268 745 L C -0.855 175.973 176.870 -0.070 0.000 0.984 745 L CA -0.851 53.896 54.840 -0.154 0.000 0.853 745 L CB 1.228 43.060 42.059 -0.378 0.000 1.215 745 L HN 0.185 nan 8.230 nan 0.000 0.419 746 V N 1.804 121.720 119.914 0.004 0.000 2.715 746 V HA 0.793 4.913 4.120 0.000 0.000 0.310 746 V C -0.340 175.915 176.094 0.269 0.000 1.054 746 V CA -0.659 61.712 62.300 0.119 0.000 0.928 746 V CB 1.711 33.645 31.823 0.186 0.000 1.007 746 V HN 0.806 nan 8.190 nan 0.000 0.437 747 c N 4.019 122.779 118.600 0.266 0.000 2.397 747 c HA 0.545 5.115 4.570 0.000 0.000 0.325 747 c C -0.284 173.939 174.090 0.222 0.000 1.201 747 c CA -0.699 55.792 56.329 0.270 0.000 1.377 747 c CB 0.451 43.036 42.510 0.125 0.000 2.038 747 c HN 0.914 nan 8.230 nan 0.000 0.457 748 F N 2.593 122.546 119.950 0.005 0.000 2.578 748 F HA 0.176 4.704 4.527 0.000 0.000 0.381 748 F C 1.063 176.782 175.800 -0.135 0.000 1.069 748 F CA 0.784 58.582 58.000 -0.337 0.000 1.231 748 F CB 0.570 39.250 39.000 -0.533 0.000 1.086 748 F HN 0.832 nan 8.300 nan 0.000 0.564 749 E N 3.833 123.684 120.200 -0.582 0.000 2.205 749 E HA 0.052 4.402 4.350 0.000 0.000 0.219 749 E C 1.418 177.780 176.600 -0.397 0.000 0.948 749 E CA -0.012 56.179 56.400 -0.349 0.000 0.993 749 E CB 0.101 29.624 29.700 -0.295 0.000 1.441 749 E HN 0.563 nan 8.360 nan 0.000 0.511 750 K N -0.279 119.832 120.400 -0.481 0.000 2.240 750 K HA 0.002 4.322 4.320 0.000 0.000 0.202 750 K C -0.040 176.339 176.600 -0.368 0.000 1.053 750 K CA 1.528 57.643 56.287 -0.287 0.000 0.973 750 K CB 0.559 32.955 32.500 -0.173 0.000 0.924 750 K HN 0.319 nan 8.250 nan 0.000 0.477 751 D N -0.295 119.747 120.400 -0.596 0.000 2.704 751 D HA 0.077 4.718 4.640 0.000 0.000 0.291 751 D C -0.607 175.442 176.300 -0.419 0.000 1.610 751 D CA -0.456 53.342 54.000 -0.337 0.000 0.807 751 D CB -0.017 40.754 40.800 -0.048 0.000 1.233 751 D HN 0.144 nan 8.370 nan 0.000 0.445 752 K N -1.260 118.580 120.400 -0.932 0.000 2.597 752 K HA 0.421 4.741 4.320 0.000 0.000 0.282 752 K C -1.659 174.666 176.600 -0.459 0.000 0.975 752 K CA -0.972 55.086 56.287 -0.382 0.000 0.867 752 K CB 0.883 33.304 32.500 -0.132 0.000 1.465 752 K HN -0.151 nan 8.250 nan 0.000 0.417 753 Y N 1.248 121.565 120.300 0.029 0.000 2.316 753 Y HA 0.415 4.965 4.550 0.000 0.000 0.331 753 Y C 0.117 175.894 175.900 -0.205 0.000 1.083 753 Y CA -0.391 57.740 58.100 0.051 0.000 1.206 753 Y CB 1.083 39.720 38.460 0.295 0.000 1.195 753 Y HN 0.291 nan 8.280 nan 0.000 0.497 754 I N 4.684 125.242 120.570 -0.021 0.000 2.433 754 I HA 0.169 4.339 4.170 0.000 0.000 0.292 754 I C -0.891 175.172 176.117 -0.090 0.000 1.001 754 I CA -1.146 60.084 61.300 -0.116 0.000 1.119 754 I CB 1.749 39.676 38.000 -0.122 0.000 1.289 754 I HN 0.361 nan 8.210 nan 0.000 0.438 755 L N 7.075 128.206 121.223 -0.155 0.000 2.485 755 L HA 0.104 4.444 4.340 0.000 0.000 0.279 755 L C 0.910 177.764 176.870 -0.027 0.000 1.124 755 L CA 0.802 55.577 54.840 -0.110 0.000 0.888 755 L CB 0.082 42.060 42.059 -0.135 0.000 1.217 755 L HN 0.588 nan 8.230 nan 0.000 0.464 756 Q N 3.974 123.773 119.800 -0.001 0.000 2.378 756 Q HA 0.400 4.740 4.340 0.000 0.000 0.229 756 Q C 0.543 176.568 176.000 0.042 0.000 0.882 756 Q CA 0.618 56.443 55.803 0.037 0.000 0.936 756 Q CB 1.169 29.932 28.738 0.043 0.000 1.092 756 Q HN 0.763 nan 8.270 nan 0.000 0.535 757 G N -0.050 108.756 108.800 0.009 0.000 2.659 757 G HA2 0.524 4.484 3.960 0.000 0.000 0.296 757 G HA3 0.524 4.484 3.960 0.000 0.000 0.296 757 G C -1.491 173.464 174.900 0.093 0.000 1.369 757 G CA -0.342 44.792 45.100 0.056 0.000 0.937 757 G HN -0.079 nan 8.290 nan 0.000 0.485 758 V N 1.065 121.071 119.914 0.152 0.000 2.409 758 V HA 0.371 4.492 4.120 0.000 0.000 0.291 758 V C 0.458 176.642 176.094 0.151 0.000 1.020 758 V CA -0.644 61.719 62.300 0.105 0.000 0.848 758 V CB 1.527 33.358 31.823 0.014 0.000 0.990 758 V HN 0.818 nan 8.190 nan 0.000 0.430 759 T N 3.817 118.460 114.554 0.150 0.000 2.831 759 T HA 0.131 4.481 4.350 0.000 0.000 0.291 759 T C 0.316 174.835 174.700 -0.301 0.000 0.981 759 T CA 0.679 62.755 62.100 -0.040 0.000 1.174 759 T CB 0.382 69.224 68.868 -0.043 0.000 0.929 759 T HN 0.734 nan 8.240 nan 0.000 0.532 760 S N 3.358 118.840 115.700 -0.363 0.000 2.775 760 S HA 0.250 4.720 4.470 0.000 0.000 0.277 760 S C 0.475 174.947 174.600 -0.214 0.000 1.156 760 S CA -0.866 57.142 58.200 -0.319 0.000 1.081 760 S CB 0.231 63.313 63.200 -0.196 0.000 1.054 760 S HN 0.714 nan 8.310 nan 0.000 0.482 761 W N 3.337 124.503 121.300 -0.224 0.000 2.425 761 W HA 0.092 4.752 4.660 -0.000 0.000 0.277 761 W C 2.098 178.510 176.519 -0.179 0.000 1.231 761 W CA 0.936 58.161 57.345 -0.200 0.000 1.248 761 W CB -1.190 28.175 29.460 -0.158 0.000 1.117 761 W HN 0.847 nan 8.180 nan 0.000 0.568 762 G N 0.778 109.581 108.800 0.004 0.000 2.422 762 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 762 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 762 G C 1.585 176.471 174.900 -0.023 0.000 1.146 762 G CA 0.843 45.928 45.100 -0.025 0.000 0.769 762 G HN 0.195 nan 8.290 nan 0.000 0.547 763 L N 0.211 121.409 121.223 -0.043 0.000 2.191 763 L HA 0.194 4.534 4.340 0.000 0.000 0.212 763 L C 1.338 178.189 176.870 -0.031 0.000 1.103 763 L CA 0.772 55.589 54.840 -0.040 0.000 0.769 763 L CB -0.768 41.256 42.059 -0.059 0.000 0.908 763 L HN 0.410 nan 8.230 nan 0.000 0.438 764 G N -1.340 107.443 108.800 -0.029 0.000 2.350 764 G HA2 0.063 4.023 3.960 0.000 0.000 0.274 764 G HA3 0.063 4.023 3.960 0.000 0.000 0.274 764 G C -0.956 173.927 174.900 -0.028 0.000 1.621 764 G CA -1.018 44.070 45.100 -0.021 0.000 0.935 764 G HN -0.034 nan 8.290 nan 0.000 0.694 765 c N 1.091 119.677 118.600 -0.025 0.000 2.396 765 c HA 0.872 5.443 4.570 0.000 0.000 0.359 765 c C 1.566 175.649 174.090 -0.012 0.000 1.307 765 c CA 0.323 56.627 56.329 -0.042 0.000 2.392 765 c CB 1.103 43.529 42.510 -0.141 0.000 2.245 765 c HN 1.573 nan 8.230 nan 0.000 0.615 766 A N 1.957 124.781 122.820 0.006 0.000 2.492 766 A HA 0.469 4.790 4.320 0.000 0.000 0.254 766 A C 0.282 177.882 177.584 0.026 0.000 1.091 766 A CA 0.371 52.436 52.037 0.047 0.000 0.768 766 A CB 0.114 19.161 19.000 0.078 0.000 1.028 766 A HN 0.831 nan 8.150 nan 0.000 0.498 767 R N 2.502 123.031 120.500 0.048 0.000 2.888 767 R HA 0.404 4.745 4.340 0.000 0.000 0.266 767 R C -2.509 173.828 176.300 0.061 0.000 1.020 767 R CA -1.952 54.173 56.100 0.041 0.000 0.963 767 R CB 0.792 31.119 30.300 0.045 0.000 1.197 767 R HN 0.353 nan 8.270 nan 0.000 0.481 768 P HA -0.002 nan 4.420 nan 0.000 0.225 768 P C 0.577 177.930 177.300 0.088 0.000 1.156 768 P CA 1.033 64.165 63.100 0.054 0.000 0.787 768 P CB 0.308 32.028 31.700 0.033 0.000 0.802 769 N N -0.486 118.273 118.700 0.099 0.000 2.245 769 N HA 0.018 4.758 4.740 0.000 0.000 0.185 769 N C 0.355 176.012 175.510 0.245 0.000 1.036 769 N CA 0.641 53.781 53.050 0.149 0.000 0.857 769 N CB 0.312 38.859 38.487 0.099 0.000 1.015 769 N HN 0.145 nan 8.380 nan 0.000 0.436 770 K N 1.136 121.647 120.400 0.185 0.000 2.221 770 K HA 0.459 4.779 4.320 0.000 0.000 0.243 770 K C -2.649 174.010 176.600 0.098 0.000 0.968 770 K CA -1.890 54.517 56.287 0.200 0.000 0.846 770 K CB 1.626 34.228 32.500 0.170 0.000 1.141 770 K HN 0.011 nan 8.250 nan 0.000 0.434 771 P HA 0.104 nan 4.420 nan 0.000 0.281 771 P C -0.355 176.976 177.300 0.052 0.000 1.264 771 P CA -0.434 62.678 63.100 0.019 0.000 0.824 771 P CB 0.808 32.471 31.700 -0.063 0.000 1.092 772 G N 0.142 108.998 108.800 0.094 0.000 2.432 772 G HA2 0.420 4.380 3.960 0.000 0.000 0.257 772 G HA3 0.420 4.380 3.960 0.000 0.000 0.257 772 G C -0.580 174.384 174.900 0.107 0.000 1.238 772 G CA -0.336 44.816 45.100 0.087 0.000 0.838 772 G HN 0.327 nan 8.290 nan 0.000 0.547 773 V N 2.580 122.458 119.914 -0.059 0.000 2.398 773 V HA 0.424 4.544 4.120 0.000 0.000 0.286 773 V C -0.797 175.188 176.094 -0.181 0.000 1.026 773 V CA -0.631 61.664 62.300 -0.007 0.000 0.868 773 V CB 0.627 32.445 31.823 -0.008 0.000 0.982 773 V HN 0.622 nan 8.190 nan 0.000 0.443 774 Y N 2.124 122.436 120.300 0.020 0.000 2.587 774 Y HA 0.597 5.147 4.550 0.000 0.000 0.337 774 Y C 0.204 176.118 175.900 0.024 0.000 1.065 774 Y CA -1.186 56.922 58.100 0.014 0.000 1.126 774 Y CB 1.707 40.174 38.460 0.012 0.000 1.279 774 Y HN 0.354 nan 8.280 nan 0.000 0.489 775 V N 2.570 122.579 119.914 0.158 0.000 2.508 775 V HA 0.176 4.296 4.120 0.000 0.000 0.281 775 V C 0.339 176.556 176.094 0.205 0.000 1.041 775 V CA -0.684 61.694 62.300 0.130 0.000 1.016 775 V CB 0.483 32.296 31.823 -0.017 0.000 0.984 775 V HN 0.608 nan 8.190 nan 0.000 0.478 776 R N 3.769 124.423 120.500 0.257 0.000 2.288 776 R HA 0.203 4.543 4.340 0.000 0.000 0.330 776 R C 0.804 177.301 176.300 0.328 0.000 1.069 776 R CA -0.253 55.979 56.100 0.219 0.000 0.941 776 R CB 0.780 31.163 30.300 0.138 0.000 0.998 776 R HN 0.671 nan 8.270 nan 0.000 0.452 777 V N 3.207 123.270 119.914 0.249 0.000 2.392 777 V HA -0.296 3.824 4.120 0.000 0.000 0.249 777 V C 2.308 178.555 176.094 0.255 0.000 1.059 777 V CA 2.322 64.787 62.300 0.275 0.000 1.051 777 V CB -0.383 31.527 31.823 0.145 0.000 0.658 777 V HN 0.956 nan 8.190 nan 0.000 0.455 778 S N 0.736 116.532 115.700 0.159 0.000 2.400 778 S HA -0.236 4.234 4.470 0.000 0.000 0.232 778 S C 1.867 176.480 174.600 0.022 0.000 1.025 778 S CA 1.060 59.321 58.200 0.102 0.000 0.993 778 S CB -0.469 62.803 63.200 0.121 0.000 0.808 778 S HN 0.540 nan 8.310 nan 0.000 0.478 779 R N 0.157 120.612 120.500 -0.076 0.000 2.339 779 R HA 0.200 4.541 4.340 0.000 0.000 0.199 779 R C 0.214 176.121 176.300 -0.655 0.000 1.018 779 R CA 0.412 56.286 56.100 -0.376 0.000 1.036 779 R CB -0.778 29.198 30.300 -0.541 0.000 0.899 779 R HN 0.632 nan 8.270 nan 0.000 0.473 780 F N -1.972 118.033 119.950 0.091 0.000 2.798 780 F HA 0.142 4.669 4.527 0.000 0.000 0.328 780 F C 1.828 177.739 175.800 0.185 0.000 1.098 780 F CA -0.282 57.824 58.000 0.176 0.000 1.172 780 F CB 0.145 39.267 39.000 0.203 0.000 1.072 780 F HN -0.322 nan 8.300 nan 0.000 0.555 781 V N 0.036 120.063 119.914 0.188 0.000 2.332 781 V HA -0.288 3.832 4.120 0.000 0.000 0.248 781 V C 2.297 178.416 176.094 0.042 0.000 1.055 781 V CA 2.732 65.086 62.300 0.090 0.000 1.038 781 V CB -0.682 31.163 31.823 0.036 0.000 0.651 781 V HN 0.375 nan 8.190 nan 0.000 0.450 782 T N -1.351 113.234 114.554 0.053 0.000 2.674 782 T HA -0.270 4.080 4.350 0.000 0.000 0.265 782 T C 1.397 176.124 174.700 0.044 0.000 1.039 782 T CA 2.109 64.224 62.100 0.025 0.000 1.150 782 T CB -0.401 68.485 68.868 0.029 0.000 0.864 782 T HN 0.744 nan 8.240 nan 0.000 0.427 783 W N 1.644 122.932 121.300 -0.020 0.000 2.335 783 W HA -0.099 4.561 4.660 0.001 0.000 0.311 783 W C 1.796 178.276 176.519 -0.065 0.000 1.213 783 W CA 0.765 58.105 57.345 -0.009 0.000 1.274 783 W CB -0.757 28.751 29.460 0.080 0.000 1.148 783 W HN 0.204 nan 8.180 nan 0.000 0.498 784 I N 0.860 121.292 120.570 -0.230 0.000 2.091 784 I HA -0.385 3.786 4.170 0.000 0.000 0.239 784 I C 2.422 178.169 176.117 -0.616 0.000 1.061 784 I CA 2.313 63.278 61.300 -0.557 0.000 1.317 784 I CB -0.652 37.244 38.000 -0.174 0.000 1.031 784 I HN 0.069 nan 8.210 nan 0.000 0.401 785 E N 0.294 120.267 120.200 -0.377 0.000 2.204 785 E HA -0.145 4.206 4.350 0.000 0.000 0.194 785 E C 2.226 178.597 176.600 -0.382 0.000 0.989 785 E CA 0.965 57.150 56.400 -0.358 0.000 0.824 785 E CB -0.281 29.292 29.700 -0.212 0.000 0.756 785 E HN 0.648 nan 8.360 nan 0.000 0.477 786 G N 1.148 109.733 108.800 -0.359 0.000 2.404 786 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 786 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 786 G C 1.752 176.395 174.900 -0.429 0.000 1.174 786 G CA 0.589 45.505 45.100 -0.305 0.000 0.780 786 G HN 0.119 nan 8.290 nan 0.000 0.537 787 V N 1.022 120.526 119.914 -0.683 0.000 2.407 787 V HA -0.196 3.925 4.120 0.000 0.000 0.248 787 V C 2.888 178.410 176.094 -0.952 0.000 1.055 787 V CA 1.958 63.751 62.300 -0.846 0.000 1.049 787 V CB -0.406 30.689 31.823 -1.213 0.000 0.662 787 V HN 0.360 nan 8.190 nan 0.000 0.455 788 M N 0.128 119.075 119.600 -1.088 0.000 2.086 788 M HA -0.188 4.293 4.480 0.000 0.000 0.261 788 M C 2.441 178.459 176.300 -0.470 0.000 1.067 788 M CA 2.181 56.765 55.300 -1.194 0.000 1.116 788 M CB -0.470 31.464 32.600 -1.109 0.000 1.348 788 M HN 0.412 nan 8.290 nan 0.000 0.407 789 R N -0.522 119.771 120.500 -0.344 0.000 2.153 789 R HA -0.007 4.334 4.340 0.000 0.000 0.218 789 R C 1.078 177.311 176.300 -0.112 0.000 1.072 789 R CA 1.231 57.231 56.100 -0.167 0.000 0.990 789 R CB -0.415 29.797 30.300 -0.145 0.000 0.889 789 R HN 0.277 nan 8.270 nan 0.000 0.452 790 N N 0.336 118.942 118.700 -0.157 0.000 2.398 790 N HA 0.076 4.817 4.740 0.000 0.000 0.188 790 N C -0.576 174.918 175.510 -0.028 0.000 1.122 790 N CA 0.246 53.244 53.050 -0.086 0.000 0.866 790 N CB 0.152 38.579 38.487 -0.100 0.000 0.970 790 N HN 0.312 nan 8.380 nan 0.000 0.462 791 N N 0.000 118.693 118.700 -0.011 0.000 1.763 791 N HA 0.000 4.740 4.740 0.000 0.000 0.220 791 N CA 0.000 53.127 53.050 0.128 0.000 0.885 791 N CB 0.000 38.581 38.487 0.157 0.000 1.341 791 N HN 0.000 nan 8.380 nan 0.000 0.667