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 1pkg_1_B DATA FIRST_RESID 566 DATA SEQUENCE NNXVXIDPTQ LPYDHKWEFP RNRLSFGKTL GAGAFGKVVE ATAYGLIKSD DATA SEQUENCE AAMTVAVKML KPSAHLTERE ALMSELKVLS YLGNHMNIVN LLGACTIGGP DATA SEQUENCE TLVITEYCCY GDLLNFLRRK RDSFICXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXLD DATA SEQUENCE LEDLLSFSYQ VAKGMAFLAS KNCIHRDLAA RNILLTHGRI TKICDFGLAR DATA SEQUENCE DXXXXXXXXX XXXXRLPVKW MAPESIFNCV YTFESDVWSY GIFLWELFSL DATA SEQUENCE GSSPYPGMPV DSKFYKMIKE GFRMLSPEHA PAEMYDIMKT CWDADPLKRP DATA SEQUENCE TFKQIVQLIE KQIS 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 566 N HA 0.000 nan 4.740 nan 0.000 0.220 566 N C 0.000 175.509 175.510 -0.002 0.000 1.280 566 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 566 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 572 D N 8.961 129.362 120.400 0.002 0.000 2.325 572 D HA 0.306 4.947 4.640 0.001 0.000 0.251 572 D C -1.373 174.934 176.300 0.012 0.000 1.196 572 D CA -2.116 51.888 54.000 0.005 0.000 0.866 572 D CB 1.507 42.308 40.800 0.002 0.000 1.101 572 D HN 0.201 nan 8.370 nan 0.000 0.476 573 P HA -0.116 nan 4.420 nan 0.000 0.225 573 P C 1.006 178.348 177.300 0.069 0.000 1.148 573 P CA 0.920 64.045 63.100 0.041 0.000 0.779 573 P CB -0.073 31.649 31.700 0.037 0.000 0.780 574 T N -4.213 110.375 114.554 0.056 0.000 3.129 574 T HA 0.053 4.404 4.350 0.001 0.000 0.251 574 T C 1.613 176.321 174.700 0.015 0.000 1.117 574 T CA 0.416 62.566 62.100 0.083 0.000 1.034 574 T CB -0.469 68.437 68.868 0.064 0.000 0.968 574 T HN 0.124 nan 8.240 nan 0.000 0.526 575 Q N 0.256 120.043 119.800 -0.022 0.000 2.352 575 Q HA 0.347 4.687 4.340 0.001 0.000 0.212 575 Q C 0.418 176.345 176.000 -0.123 0.000 0.888 575 Q CA -0.120 55.639 55.803 -0.074 0.000 0.934 575 Q CB 0.358 29.070 28.738 -0.043 0.000 1.093 575 Q HN 0.533 nan 8.270 nan 0.000 0.523 576 L N 3.387 124.558 121.223 -0.088 0.000 2.483 576 L HA 0.092 4.432 4.340 0.001 0.000 0.276 576 L C -2.037 174.708 176.870 -0.208 0.000 1.213 576 L CA -1.423 53.368 54.840 -0.080 0.000 0.843 576 L CB -0.360 41.707 42.059 0.013 0.000 1.107 576 L HN -0.095 nan 8.230 nan 0.000 0.487 577 P HA 0.163 nan 4.420 nan 0.000 0.288 577 P C -0.856 176.391 177.300 -0.089 0.000 1.363 577 P CA -0.180 62.804 63.100 -0.193 0.000 0.837 577 P CB 0.407 32.046 31.700 -0.102 0.000 0.981 578 Y N -0.361 119.947 120.300 0.014 0.000 2.423 578 Y HA 0.289 4.840 4.550 0.000 0.000 0.257 578 Y C 0.861 176.772 175.900 0.018 0.000 1.087 578 Y CA -0.713 57.408 58.100 0.035 0.000 1.258 578 Y CB -1.299 37.222 38.460 0.102 0.000 1.237 578 Y HN 0.128 nan 8.280 nan 0.000 0.517 579 D N 1.037 121.497 120.400 0.099 0.000 2.991 579 D HA -0.298 4.342 4.640 0.001 0.000 0.210 579 D C 0.086 176.547 176.300 0.269 0.000 1.181 579 D CA 1.608 55.683 54.000 0.126 0.000 0.770 579 D CB -0.907 39.894 40.800 0.001 0.000 1.017 579 D HN 0.751 nan 8.370 nan 0.000 0.389 580 H N -0.941 118.326 119.070 0.328 0.000 2.508 580 H HA 0.185 4.741 4.556 0.001 0.000 0.358 580 H C 1.512 176.884 175.328 0.072 0.000 1.212 580 H CA -0.380 55.791 56.048 0.204 0.000 1.356 580 H CB 0.904 30.823 29.762 0.262 0.000 1.525 580 H HN 0.009 nan 8.280 nan 0.000 0.578 581 K N 1.150 121.593 120.400 0.071 0.000 2.387 581 K HA 0.024 4.345 4.320 0.001 0.000 0.198 581 K C 0.243 176.456 176.600 -0.646 0.000 1.022 581 K CA 0.071 56.168 56.287 -0.316 0.000 1.128 581 K CB 0.461 32.710 32.500 -0.418 0.000 0.853 581 K HN 0.609 nan 8.250 nan 0.000 0.523 582 W N 1.084 122.249 121.300 -0.225 0.000 2.968 582 W HA 0.248 4.908 4.660 0.001 0.000 0.253 582 W C 0.033 176.499 176.519 -0.089 0.000 1.150 582 W CA -0.663 56.521 57.345 -0.268 0.000 1.463 582 W CB 0.543 29.663 29.460 -0.567 0.000 0.906 582 W HN 0.003 nan 8.180 nan 0.000 0.650 583 E N 1.529 121.844 120.200 0.191 0.000 2.529 583 E HA 0.012 4.362 4.350 0.001 0.000 0.259 583 E C -1.222 175.444 176.600 0.110 0.000 0.966 583 E CA 0.514 56.996 56.400 0.138 0.000 0.937 583 E CB 0.007 29.683 29.700 -0.040 0.000 0.923 583 E HN 0.028 nan 8.360 nan 0.000 0.468 584 F N 5.982 125.910 119.950 -0.038 0.000 2.561 584 F HA 0.463 4.990 4.527 0.001 0.000 0.313 584 F C -2.250 173.524 175.800 -0.043 0.000 1.126 584 F CA -2.552 55.422 58.000 -0.043 0.000 0.918 584 F CB 1.879 40.885 39.000 0.010 0.000 1.199 584 F HN 0.372 nan 8.300 nan 0.000 0.444 585 P HA 0.113 nan 4.420 nan 0.000 0.271 585 P C -0.091 176.971 177.300 -0.396 0.000 1.220 585 P CA -0.235 62.594 63.100 -0.451 0.000 0.768 585 P CB 0.829 32.268 31.700 -0.434 0.000 0.848 586 R N 3.183 123.592 120.500 -0.151 0.000 2.316 586 R HA -0.095 4.245 4.340 0.001 0.000 0.202 586 R C 0.505 176.752 176.300 -0.088 0.000 1.029 586 R CA 1.272 57.340 56.100 -0.053 0.000 1.018 586 R CB -0.883 29.446 30.300 0.048 0.000 0.888 586 R HN 0.405 nan 8.270 nan 0.000 0.471 587 N N 0.121 118.736 118.700 -0.141 0.000 2.398 587 N HA -0.027 4.713 4.740 0.001 0.000 0.188 587 N C 1.125 176.517 175.510 -0.195 0.000 1.122 587 N CA -0.044 52.921 53.050 -0.141 0.000 0.866 587 N CB 0.159 38.575 38.487 -0.118 0.000 0.970 587 N HN 0.125 nan 8.380 nan 0.000 0.462 588 R N 0.019 120.369 120.500 -0.250 0.000 2.317 588 R HA 0.269 4.609 4.340 0.001 0.000 0.208 588 R C -0.211 176.100 176.300 0.017 0.000 0.914 588 R CA 0.012 56.002 56.100 -0.184 0.000 1.060 588 R CB 0.075 30.167 30.300 -0.346 0.000 1.015 588 R HN 0.311 nan 8.270 nan 0.000 0.498 589 L N -0.280 120.906 121.223 -0.062 0.000 2.352 589 L HA 0.376 4.717 4.340 0.001 0.000 0.269 589 L C 0.282 176.946 176.870 -0.343 0.000 1.034 589 L CA -0.637 54.102 54.840 -0.168 0.000 0.806 589 L CB 1.719 43.575 42.059 -0.339 0.000 1.244 589 L HN -0.232 nan 8.230 nan 0.000 0.447 590 S N 0.979 116.468 115.700 -0.350 0.000 2.779 590 S HA 0.577 5.047 4.470 0.001 0.000 0.293 590 S C -0.760 173.673 174.600 -0.278 0.000 1.150 590 S CA -0.599 57.430 58.200 -0.284 0.000 1.057 590 S CB 0.268 63.386 63.200 -0.135 0.000 1.021 590 S HN 0.293 nan 8.310 nan 0.000 0.485 591 F N 3.186 123.144 119.950 0.015 0.000 2.471 591 F HA 0.567 5.094 4.527 0.000 0.000 0.353 591 F C 1.421 177.224 175.800 0.004 0.000 1.113 591 F CA 0.646 58.654 58.000 0.013 0.000 1.262 591 F CB 0.859 39.869 39.000 0.016 0.000 1.146 591 F HN 0.707 nan 8.300 nan 0.000 0.578 592 G N 1.613 110.541 108.800 0.212 0.000 3.234 592 G HA2 0.358 4.319 3.960 0.001 0.000 0.159 592 G HA3 0.358 4.319 3.960 0.001 0.000 0.159 592 G C -0.896 174.065 174.900 0.101 0.000 1.175 592 G CA -0.953 44.210 45.100 0.104 0.000 0.900 592 G HN 0.594 nan 8.290 nan 0.000 0.621 593 K N 0.110 120.550 120.400 0.066 0.000 2.414 593 K HA 0.255 4.576 4.320 0.001 0.000 0.272 593 K C -0.519 176.125 176.600 0.073 0.000 0.993 593 K CA 0.086 56.411 56.287 0.063 0.000 0.964 593 K CB 0.338 32.873 32.500 0.057 0.000 0.925 593 K HN 0.142 nan 8.250 nan 0.000 0.487 594 T N 3.339 117.925 114.554 0.054 0.000 2.853 594 T HA 0.068 4.419 4.350 0.001 0.000 0.298 594 T C 1.156 175.896 174.700 0.066 0.000 0.978 594 T CA -0.226 61.902 62.100 0.047 0.000 1.152 594 T CB 0.269 69.151 68.868 0.024 0.000 0.914 594 T HN 0.525 nan 8.240 nan 0.000 0.539 595 L N 2.664 123.935 121.223 0.079 0.000 2.221 595 L HA 0.379 4.719 4.340 0.001 0.000 0.202 595 L C 1.337 178.244 176.870 0.061 0.000 1.074 595 L CA 0.251 55.147 54.840 0.093 0.000 0.795 595 L CB 0.089 42.225 42.059 0.130 0.000 0.960 595 L HN 0.768 nan 8.230 nan 0.000 0.458 596 G N -1.099 107.729 108.800 0.047 0.000 2.556 596 G HA2 0.589 4.549 3.960 0.001 0.000 0.294 596 G HA3 0.589 4.549 3.960 0.001 0.000 0.294 596 G C -1.959 172.954 174.900 0.023 0.000 1.516 596 G CA 0.063 45.182 45.100 0.032 0.000 0.824 596 G HN 0.098 nan 8.290 nan 0.000 0.535 597 A N -0.542 122.286 122.820 0.014 0.000 2.350 597 A HA 1.055 5.375 4.320 0.001 0.000 0.318 597 A C 0.601 178.185 177.584 -0.001 0.000 1.132 597 A CA 0.264 52.303 52.037 0.004 0.000 0.811 597 A CB 1.810 20.807 19.000 -0.006 0.000 1.313 597 A HN 2.191 nan 8.150 nan 0.000 0.454 598 G N -1.603 107.192 108.800 -0.010 0.000 3.000 598 G HA2 0.558 4.518 3.960 0.001 0.000 0.170 598 G HA3 0.558 4.518 3.960 0.001 0.000 0.170 598 G C 0.444 175.296 174.900 -0.080 0.000 1.160 598 G CA 0.530 45.614 45.100 -0.025 0.000 0.945 598 G HN 1.469 nan 8.290 nan 0.000 0.593 599 A N -1.198 121.537 122.820 -0.143 0.000 2.252 599 A HA 0.595 4.915 4.320 0.001 0.000 0.213 599 A C 0.649 177.853 177.584 -0.633 0.000 1.188 599 A CA 0.484 52.272 52.037 -0.416 0.000 0.863 599 A CB -0.080 18.564 19.000 -0.595 0.000 0.893 599 A HN 0.414 nan 8.150 nan 0.000 0.495 600 F N -0.749 119.186 119.950 -0.025 0.000 2.815 600 F HA 0.523 5.050 4.527 0.001 0.000 0.323 600 F C 0.855 176.643 175.800 -0.020 0.000 1.151 600 F CA 0.246 58.234 58.000 -0.020 0.000 1.191 600 F CB 1.053 40.035 39.000 -0.031 0.000 1.069 600 F HN 0.299 nan 8.300 nan 0.000 0.514 601 G N 1.008 109.858 108.800 0.083 0.000 2.352 601 G HA2 0.271 4.232 3.960 0.001 0.000 0.302 601 G HA3 0.271 4.232 3.960 0.001 0.000 0.302 601 G C -2.040 172.873 174.900 0.021 0.000 1.370 601 G CA -1.251 43.879 45.100 0.050 0.000 0.918 601 G HN 0.093 nan 8.290 nan 0.000 0.610 602 K N -0.742 119.661 120.400 0.005 0.000 2.203 602 K HA 0.818 5.139 4.320 0.001 0.000 0.251 602 K C -1.203 175.401 176.600 0.006 0.000 0.944 602 K CA -0.826 55.459 56.287 -0.004 0.000 0.829 602 K CB 2.438 34.922 32.500 -0.027 0.000 1.125 602 K HN 0.556 nan 8.250 nan 0.000 0.430 603 V N 2.623 122.549 119.914 0.019 0.000 2.531 603 V HA 0.396 4.517 4.120 0.001 0.000 0.301 603 V C -0.897 175.232 176.094 0.057 0.000 1.034 603 V CA -0.898 61.429 62.300 0.045 0.000 0.865 603 V CB 1.702 33.559 31.823 0.057 0.000 0.995 603 V HN 0.628 nan 8.190 nan 0.000 0.424 604 V N 3.186 123.150 119.914 0.084 0.000 2.588 604 V HA 0.394 4.515 4.120 0.001 0.000 0.304 604 V C 0.126 176.336 176.094 0.194 0.000 1.042 604 V CA -0.761 61.606 62.300 0.111 0.000 0.877 604 V CB 1.892 33.739 31.823 0.040 0.000 0.996 604 V HN 0.977 nan 8.190 nan 0.000 0.425 605 E N 2.647 122.945 120.200 0.164 0.000 2.442 605 E HA 0.431 4.781 4.350 0.001 0.000 0.262 605 E C -0.233 176.430 176.600 0.106 0.000 1.004 605 E CA 0.331 56.792 56.400 0.103 0.000 0.928 605 E CB 0.855 30.553 29.700 -0.004 0.000 0.937 605 E HN 0.932 nan 8.360 nan 0.000 0.446 606 A N 3.261 126.091 122.820 0.016 0.000 2.612 606 A HA 0.441 4.761 4.320 0.001 0.000 0.293 606 A C -0.856 176.682 177.584 -0.077 0.000 1.075 606 A CA -0.756 51.260 52.037 -0.035 0.000 0.680 606 A CB 1.871 20.804 19.000 -0.113 0.000 1.279 606 A HN 0.539 nan 8.150 nan 0.000 0.411 607 T N 1.343 115.866 114.554 -0.053 0.000 2.882 607 T HA 0.647 4.997 4.350 0.001 0.000 0.287 607 T C 0.109 174.864 174.700 0.092 0.000 0.992 607 T CA 0.447 62.559 62.100 0.019 0.000 1.076 607 T CB 1.329 70.261 68.868 0.107 0.000 0.961 607 T HN 1.483 nan 8.240 nan 0.000 0.490 608 A N 2.624 125.515 122.820 0.119 0.000 2.356 608 A HA 0.682 5.003 4.320 0.001 0.000 0.310 608 A C -1.526 176.257 177.584 0.331 0.000 1.075 608 A CA -0.733 51.447 52.037 0.237 0.000 0.746 608 A CB 0.751 19.753 19.000 0.005 0.000 1.221 608 A HN 0.743 nan 8.150 nan 0.000 0.443 609 Y N 1.035 121.442 120.300 0.179 0.000 2.367 609 Y HA 0.479 5.030 4.550 0.001 0.000 0.342 609 Y C 1.396 177.435 175.900 0.231 0.000 0.979 609 Y CA 0.218 58.397 58.100 0.131 0.000 1.161 609 Y CB 1.469 39.965 38.460 0.061 0.000 1.155 609 Y HN 1.355 nan 8.280 nan 0.000 0.503 610 G N 2.202 111.129 108.800 0.211 0.000 2.159 610 G HA2 -0.341 3.620 3.960 0.001 0.000 0.256 610 G HA3 -0.341 3.620 3.960 0.001 0.000 0.256 610 G C 1.005 176.043 174.900 0.230 0.000 0.977 610 G CA 0.469 45.686 45.100 0.195 0.000 0.652 610 G HN 0.660 nan 8.290 nan 0.000 0.531 611 L N 0.016 121.285 121.223 0.076 0.000 1.971 611 L HA 0.165 4.505 4.340 0.001 0.000 0.215 611 L C 2.333 179.119 176.870 -0.139 0.000 1.072 611 L CA 3.033 57.667 54.840 -0.343 0.000 0.758 611 L CB -0.658 40.956 42.059 -0.741 0.000 0.889 611 L HN 0.466 nan 8.230 nan 0.000 0.433 612 I N -1.561 118.949 120.570 -0.100 0.000 3.700 612 I HA 0.012 4.182 4.170 0.001 0.000 0.232 612 I C 1.229 177.321 176.117 -0.041 0.000 1.033 612 I CA 0.174 61.432 61.300 -0.070 0.000 1.525 612 I CB -0.077 37.882 38.000 -0.070 0.000 1.411 612 I HN 0.031 nan 8.210 nan 0.000 0.458 613 K N 0.086 120.462 120.400 -0.040 0.000 2.276 613 K HA 0.018 4.338 4.320 0.001 0.000 0.259 613 K C 1.277 177.872 176.600 -0.008 0.000 1.001 613 K CA 0.252 56.521 56.287 -0.029 0.000 0.927 613 K CB 1.286 33.765 32.500 -0.036 0.000 0.969 613 K HN 0.131 nan 8.250 nan 0.000 0.490 614 S N 1.067 116.765 115.700 -0.003 0.000 2.387 614 S HA -0.179 4.292 4.470 0.001 0.000 0.230 614 S C 0.045 174.661 174.600 0.026 0.000 1.035 614 S CA 1.946 60.155 58.200 0.015 0.000 1.014 614 S CB -0.180 63.025 63.200 0.007 0.000 0.836 614 S HN 0.704 nan 8.310 nan 0.000 0.466 615 D N -0.367 120.036 120.400 0.005 0.000 2.502 615 D HA 0.645 5.286 4.640 0.001 0.000 0.301 615 D C 0.096 176.368 176.300 -0.048 0.000 1.202 615 D CA -0.176 53.823 54.000 -0.002 0.000 0.878 615 D CB 0.550 41.349 40.800 -0.003 0.000 1.062 615 D HN 0.145 nan 8.370 nan 0.000 0.499 616 A N 1.362 124.145 122.820 -0.062 0.000 2.536 616 A HA 0.717 5.038 4.320 0.001 0.000 0.219 616 A C 1.164 178.617 177.584 -0.218 0.000 1.926 616 A CA 0.544 52.516 52.037 -0.109 0.000 0.710 616 A CB -0.739 18.213 19.000 -0.079 0.000 1.364 616 A HN 1.414 nan 8.150 nan 0.000 0.522 617 A N -1.788 120.861 122.820 -0.284 0.000 3.332 617 A HA 0.038 4.358 4.320 0.001 0.000 0.264 617 A C 0.173 177.612 177.584 -0.241 0.000 1.338 617 A CA 0.805 52.571 52.037 -0.453 0.000 0.753 617 A CB -2.688 15.824 19.000 -0.814 0.000 1.025 617 A HN 1.485 nan 8.150 nan 0.000 0.476 618 M N -1.122 118.388 119.600 -0.150 0.000 2.679 618 M HA 0.886 5.367 4.480 0.001 0.000 0.287 618 M C 0.250 176.501 176.300 -0.082 0.000 1.202 618 M CA -0.321 54.920 55.300 -0.099 0.000 0.911 618 M CB 0.851 33.406 32.600 -0.075 0.000 1.556 618 M HN 0.376 nan 8.290 nan 0.000 0.511 619 T N 1.759 116.274 114.554 -0.065 0.000 2.767 619 T HA 0.627 4.977 4.350 0.001 0.000 0.284 619 T C -0.243 174.445 174.700 -0.021 0.000 0.973 619 T CA -0.782 61.257 62.100 -0.102 0.000 0.996 619 T CB 1.031 69.772 68.868 -0.212 0.000 0.927 619 T HN 0.670 nan 8.240 nan 0.000 0.456 620 V N 0.246 120.146 119.914 -0.024 0.000 3.158 620 V HA 1.044 5.164 4.120 0.001 0.000 0.315 620 V C -0.419 175.754 176.094 0.131 0.000 1.148 620 V CA -1.496 60.837 62.300 0.056 0.000 1.042 620 V CB 1.476 33.295 31.823 -0.006 0.000 1.101 620 V HN 0.989 nan 8.190 nan 0.000 0.448 621 A N 0.876 123.791 122.820 0.159 0.000 2.324 621 A HA 0.861 5.182 4.320 0.001 0.000 0.330 621 A C -0.705 176.961 177.584 0.138 0.000 1.165 621 A CA -0.679 51.463 52.037 0.174 0.000 0.813 621 A CB 1.560 20.656 19.000 0.160 0.000 1.197 621 A HN 1.369 nan 8.150 nan 0.000 0.484 622 V N 2.320 122.341 119.914 0.179 0.000 2.444 622 V HA 0.373 4.493 4.120 0.001 0.000 0.294 622 V C -0.004 176.167 176.094 0.128 0.000 1.022 622 V CA -0.642 61.774 62.300 0.194 0.000 0.850 622 V CB 1.373 33.425 31.823 0.382 0.000 0.992 622 V HN 0.946 nan 8.190 nan 0.000 0.426 623 K N 4.664 125.118 120.400 0.089 0.000 2.201 623 K HA 0.744 5.065 4.320 0.001 0.000 0.278 623 K C -0.747 175.879 176.600 0.042 0.000 1.027 623 K CA -0.201 56.120 56.287 0.056 0.000 0.909 623 K CB 1.152 33.681 32.500 0.047 0.000 1.062 623 K HN 0.648 nan 8.250 nan 0.000 0.465 624 M N 3.653 123.263 119.600 0.017 0.000 2.644 624 M HA 0.395 4.875 4.480 0.001 0.000 0.304 624 M C -0.956 175.347 176.300 0.005 0.000 1.215 624 M CA -0.766 54.534 55.300 -0.001 0.000 0.871 624 M CB 1.767 34.335 32.600 -0.053 0.000 1.740 624 M HN 0.465 nan 8.290 nan 0.000 0.464 625 L N 2.172 123.398 121.223 0.004 0.000 2.483 625 L HA 0.145 4.485 4.340 0.001 0.000 0.276 625 L C 0.494 177.350 176.870 -0.023 0.000 1.213 625 L CA 0.150 54.990 54.840 0.001 0.000 0.843 625 L CB 0.261 42.321 42.059 0.000 0.000 1.107 625 L HN 0.608 nan 8.230 nan 0.000 0.487 626 K N 2.891 123.274 120.400 -0.028 0.000 2.118 626 K HA 0.163 4.484 4.320 0.001 0.000 0.240 626 K C -1.328 175.240 176.600 -0.053 0.000 1.035 626 K CA -1.271 54.989 56.287 -0.044 0.000 0.899 626 K CB 0.357 32.829 32.500 -0.047 0.000 1.085 626 K HN 0.415 nan 8.250 nan 0.000 0.498 627 P HA -0.084 nan 4.420 nan 0.000 0.213 627 P C 0.095 177.355 177.300 -0.066 0.000 1.170 627 P CA 1.139 64.206 63.100 -0.054 0.000 0.893 627 P CB 0.183 31.854 31.700 -0.048 0.000 0.784 628 S N -0.300 115.347 115.700 -0.088 0.000 2.433 628 S HA 0.616 5.086 4.470 0.001 0.000 0.310 628 S C -0.328 174.154 174.600 -0.196 0.000 1.097 628 S CA -0.379 57.743 58.200 -0.131 0.000 1.103 628 S CB 0.812 63.934 63.200 -0.130 0.000 0.992 628 S HN 0.322 nan 8.310 nan 0.000 0.469 629 A N 4.148 126.843 122.820 -0.207 0.000 2.375 629 A HA 0.610 4.930 4.320 0.001 0.000 0.295 629 A C -0.343 177.112 177.584 -0.214 0.000 1.066 629 A CA -0.829 51.085 52.037 -0.205 0.000 0.722 629 A CB 0.575 19.530 19.000 -0.074 0.000 1.206 629 A HN 0.880 nan 8.150 nan 0.000 0.435 630 H N 1.912 120.982 119.070 0.001 0.000 2.703 630 H HA 0.078 4.634 4.556 0.001 0.000 0.377 630 H C 1.524 176.865 175.328 0.021 0.000 1.392 630 H CA 0.627 56.680 56.048 0.008 0.000 1.458 630 H CB 0.827 30.591 29.762 0.003 0.000 1.529 630 H HN 0.742 nan 8.280 nan 0.000 0.619 631 L N 0.788 122.103 121.223 0.154 0.000 2.042 631 L HA -0.203 4.137 4.340 0.001 0.000 0.210 631 L C 2.134 179.063 176.870 0.098 0.000 1.076 631 L CA 1.813 56.709 54.840 0.093 0.000 0.749 631 L CB -0.702 41.399 42.059 0.070 0.000 0.893 631 L HN 0.584 nan 8.230 nan 0.000 0.432 632 T N 0.626 115.253 114.554 0.122 0.000 2.594 632 T HA -0.286 4.065 4.350 0.001 0.000 0.266 632 T C 1.590 176.404 174.700 0.190 0.000 1.070 632 T CA 2.297 64.485 62.100 0.145 0.000 1.166 632 T CB -0.419 68.546 68.868 0.161 0.000 0.862 632 T HN 0.705 nan 8.240 nan 0.000 0.436 633 E N 0.877 121.200 120.200 0.205 0.000 2.371 633 E HA -0.007 4.343 4.350 0.001 0.000 0.194 633 E C 2.239 178.913 176.600 0.124 0.000 1.012 633 E CA 0.261 56.804 56.400 0.238 0.000 0.860 633 E CB -0.163 29.651 29.700 0.191 0.000 0.811 633 E HN 0.467 nan 8.360 nan 0.000 0.502 634 R N 1.374 121.924 120.500 0.082 0.000 2.070 634 R HA -0.078 4.263 4.340 0.001 0.000 0.232 634 R C 2.181 178.501 176.300 0.033 0.000 1.138 634 R CA 1.407 57.536 56.100 0.048 0.000 0.936 634 R CB -0.319 30.004 30.300 0.038 0.000 0.839 634 R HN 0.299 nan 8.270 nan 0.000 0.429 635 E N 0.740 120.958 120.200 0.030 0.000 2.204 635 E HA -0.139 4.211 4.350 0.001 0.000 0.195 635 E C 1.849 178.429 176.600 -0.032 0.000 0.990 635 E CA 1.117 57.518 56.400 0.001 0.000 0.821 635 E CB -0.067 29.634 29.700 0.001 0.000 0.750 635 E HN 0.340 nan 8.360 nan 0.000 0.477 636 A N 0.896 123.699 122.820 -0.029 0.000 2.119 636 A HA -0.059 4.261 4.320 0.001 0.000 0.216 636 A C 2.062 179.584 177.584 -0.105 0.000 1.152 636 A CA 0.454 52.412 52.037 -0.132 0.000 0.708 636 A CB -0.161 18.689 19.000 -0.250 0.000 0.805 636 A HN 0.130 nan 8.150 nan 0.000 0.460 637 L N -1.386 119.820 121.223 -0.029 0.000 2.095 637 L HA -0.003 4.338 4.340 0.001 0.000 0.204 637 L C 2.241 179.088 176.870 -0.039 0.000 1.080 637 L CA 1.564 56.392 54.840 -0.021 0.000 0.759 637 L CB -0.513 41.554 42.059 0.013 0.000 0.914 637 L HN 0.232 nan 8.230 nan 0.000 0.439 638 M N -0.836 118.745 119.600 -0.033 0.000 2.067 638 M HA -0.168 4.313 4.480 0.001 0.000 0.260 638 M C 2.661 178.914 176.300 -0.078 0.000 1.069 638 M CA 1.936 57.212 55.300 -0.039 0.000 1.117 638 M CB -1.703 30.883 32.600 -0.023 0.000 1.334 638 M HN 0.458 nan 8.290 nan 0.000 0.407 639 S N -0.212 115.431 115.700 -0.095 0.000 2.374 639 S HA -0.245 4.225 4.470 0.001 0.000 0.227 639 S C 1.948 176.463 174.600 -0.141 0.000 1.037 639 S CA 2.028 60.151 58.200 -0.129 0.000 1.024 639 S CB -0.241 62.873 63.200 -0.142 0.000 0.861 639 S HN 0.489 nan 8.310 nan 0.000 0.456 640 E N 0.985 121.111 120.200 -0.122 0.000 2.021 640 E HA -0.156 4.194 4.350 0.001 0.000 0.200 640 E C 2.076 178.588 176.600 -0.147 0.000 1.015 640 E CA 1.805 58.148 56.400 -0.094 0.000 0.824 640 E CB -0.836 28.826 29.700 -0.064 0.000 0.762 640 E HN 0.585 nan 8.360 nan 0.000 0.454 641 L N 0.281 121.417 121.223 -0.144 0.000 2.021 641 L HA -0.291 4.050 4.340 0.001 0.000 0.215 641 L C 2.642 179.365 176.870 -0.246 0.000 1.074 641 L CA 1.872 56.591 54.840 -0.201 0.000 0.760 641 L CB -0.316 41.665 42.059 -0.130 0.000 0.889 641 L HN 0.219 nan 8.230 nan 0.000 0.433 642 K N -0.839 119.436 120.400 -0.207 0.000 1.985 642 K HA -0.180 4.140 4.320 0.001 0.000 0.210 642 K C 1.932 178.292 176.600 -0.401 0.000 1.047 642 K CA 1.856 57.972 56.287 -0.285 0.000 0.932 642 K CB -0.205 32.133 32.500 -0.269 0.000 0.716 642 K HN 0.178 nan 8.250 nan 0.000 0.439 643 V N 1.987 121.704 119.914 -0.329 0.000 2.324 643 V HA -0.276 3.845 4.120 0.001 0.000 0.250 643 V C 2.285 178.172 176.094 -0.346 0.000 1.060 643 V CA 1.665 63.773 62.300 -0.320 0.000 1.042 643 V CB -0.350 31.330 31.823 -0.238 0.000 0.650 643 V HN 0.340 nan 8.190 nan 0.000 0.450 644 L N -0.097 120.899 121.223 -0.379 0.000 2.265 644 L HA -0.129 4.212 4.340 0.001 0.000 0.215 644 L C 2.535 179.257 176.870 -0.246 0.000 1.117 644 L CA 1.580 56.187 54.840 -0.389 0.000 0.782 644 L CB -0.415 41.423 42.059 -0.369 0.000 0.914 644 L HN 0.424 nan 8.230 nan 0.000 0.441 645 S N -1.146 114.459 115.700 -0.159 0.000 2.470 645 S HA -0.084 4.387 4.470 0.001 0.000 0.225 645 S C 1.517 176.423 174.600 0.509 0.000 1.006 645 S CA 0.397 58.651 58.200 0.089 0.000 0.934 645 S CB -0.052 63.242 63.200 0.158 0.000 0.778 645 S HN 0.403 nan 8.310 nan 0.000 0.517 646 Y N 1.269 121.575 120.300 0.011 0.000 2.468 646 Y HA 0.477 5.027 4.550 0.001 0.000 0.268 646 Y C 1.260 177.200 175.900 0.066 0.000 1.177 646 Y CA -0.684 57.448 58.100 0.053 0.000 1.265 646 Y CB -0.210 38.258 38.460 0.013 0.000 1.103 646 Y HN 0.257 nan 8.280 nan 0.000 0.522 647 L N -2.367 118.984 121.223 0.212 0.000 2.924 647 L HA 0.483 4.823 4.340 0.001 0.000 0.172 647 L C 1.864 178.957 176.870 0.371 0.000 1.292 647 L CA 0.551 55.543 54.840 0.253 0.000 0.870 647 L CB -0.698 41.421 42.059 0.100 0.000 1.305 647 L HN 0.210 nan 8.230 nan 0.000 0.535 648 G N 0.880 109.815 108.800 0.226 0.000 2.559 648 G HA2 -0.338 3.623 3.960 0.001 0.000 0.282 648 G HA3 -0.338 3.623 3.960 0.001 0.000 0.282 648 G C -0.003 174.959 174.900 0.103 0.000 1.177 648 G CA 0.383 45.591 45.100 0.181 0.000 0.960 648 G HN 0.468 nan 8.290 nan 0.000 0.540 649 N N 2.290 120.942 118.700 -0.078 0.000 3.178 649 N HA 0.378 5.118 4.740 0.001 0.000 0.300 649 N C -0.463 174.731 175.510 -0.527 0.000 1.242 649 N CA 0.031 52.943 53.050 -0.230 0.000 1.192 649 N CB -0.036 38.325 38.487 -0.211 0.000 1.463 649 N HN 0.487 nan 8.380 nan 0.000 0.539 650 H N 0.750 119.747 119.070 -0.123 0.000 2.600 650 H HA 0.082 4.638 4.556 0.001 0.000 0.357 650 H C 0.795 176.009 175.328 -0.191 0.000 1.106 650 H CA -0.705 55.185 56.048 -0.263 0.000 1.193 650 H CB 1.944 31.349 29.762 -0.595 0.000 1.594 650 H HN 0.211 nan 8.280 nan 0.000 0.526 651 M N 2.557 122.111 119.600 -0.078 0.000 2.106 651 M HA -0.178 4.303 4.480 0.001 0.000 0.259 651 M C 0.448 176.736 176.300 -0.021 0.000 1.068 651 M CA 1.923 57.198 55.300 -0.042 0.000 1.100 651 M CB 0.025 32.608 32.600 -0.028 0.000 1.351 651 M HN 0.414 nan 8.290 nan 0.000 0.404 652 N N -0.405 118.273 118.700 -0.036 0.000 2.238 652 N HA 0.247 4.987 4.740 0.001 0.000 0.222 652 N C -0.907 174.611 175.510 0.013 0.000 1.133 652 N CA 0.131 53.174 53.050 -0.012 0.000 0.854 652 N CB 0.830 39.309 38.487 -0.014 0.000 1.041 652 N HN 0.270 nan 8.380 nan 0.000 0.510 653 I N 0.032 120.626 120.570 0.039 0.000 2.689 653 I HA 0.178 4.349 4.170 0.001 0.000 0.299 653 I C -0.078 176.096 176.117 0.094 0.000 1.059 653 I CA -0.899 60.472 61.300 0.118 0.000 1.055 653 I CB 2.712 40.813 38.000 0.168 0.000 1.243 653 I HN -0.301 nan 8.210 nan 0.000 0.425 654 V N 5.672 125.670 119.914 0.140 0.000 2.529 654 V HA 0.144 4.264 4.120 0.001 0.000 0.292 654 V C -0.094 176.024 176.094 0.040 0.000 1.028 654 V CA 0.072 62.424 62.300 0.088 0.000 1.074 654 V CB 0.641 32.537 31.823 0.122 0.000 0.958 654 V HN 0.824 nan 8.190 nan 0.000 0.481 655 N N 5.234 123.946 118.700 0.020 0.000 2.434 655 N HA 0.344 5.084 4.740 0.001 0.000 0.272 655 N C -0.776 174.723 175.510 -0.018 0.000 1.040 655 N CA -0.464 52.592 53.050 0.010 0.000 0.956 655 N CB 1.406 39.906 38.487 0.021 0.000 1.108 655 N HN 0.728 nan 8.380 nan 0.000 0.481 656 L N 4.193 125.369 121.223 -0.078 0.000 2.331 656 L HA 0.358 4.699 4.340 0.001 0.000 0.278 656 L C 0.044 176.888 176.870 -0.043 0.000 1.106 656 L CA 0.078 54.807 54.840 -0.184 0.000 0.824 656 L CB 0.586 42.356 42.059 -0.481 0.000 1.142 656 L HN 0.721 nan 8.230 nan 0.000 0.443 657 L N 4.693 125.918 121.223 0.004 0.000 2.515 657 L HA 0.559 4.899 4.340 0.001 0.000 0.223 657 L C 0.977 178.010 176.870 0.272 0.000 1.079 657 L CA 0.379 55.303 54.840 0.140 0.000 0.857 657 L CB -0.151 41.900 42.059 -0.013 0.000 1.050 657 L HN 0.903 nan 8.230 nan 0.000 0.476 658 G N -0.500 108.392 108.800 0.152 0.000 2.315 658 G HA2 0.570 4.530 3.960 0.001 0.000 0.294 658 G HA3 0.570 4.530 3.960 0.001 0.000 0.294 658 G C -2.193 172.752 174.900 0.075 0.000 1.300 658 G CA 0.026 45.285 45.100 0.265 0.000 0.843 658 G HN 0.105 nan 8.290 nan 0.000 0.527 659 A N -1.772 121.140 122.820 0.153 0.000 2.594 659 A HA 0.744 5.064 4.320 0.001 0.000 0.291 659 A C -1.155 176.542 177.584 0.188 0.000 1.105 659 A CA -0.268 51.842 52.037 0.121 0.000 0.694 659 A CB 1.375 20.413 19.000 0.064 0.000 1.291 659 A HN 1.722 nan 8.150 nan 0.000 0.410 660 C N 1.278 120.676 119.300 0.163 0.000 2.316 660 C HA 0.637 5.098 4.460 0.001 0.000 0.324 660 C C 1.467 176.540 174.990 0.138 0.000 1.226 660 C CA 0.330 59.442 59.018 0.156 0.000 1.450 660 C CB 0.198 28.031 27.740 0.155 0.000 2.123 660 C HN 0.989 nan 8.230 nan 0.000 0.454 661 T N -0.808 113.836 114.554 0.151 0.000 2.964 661 T HA 0.312 4.663 4.350 0.001 0.000 0.249 661 T C 0.567 175.336 174.700 0.115 0.000 1.000 661 T CA 0.244 62.425 62.100 0.135 0.000 0.992 661 T CB 0.011 68.975 68.868 0.161 0.000 1.087 661 T HN 0.443 nan 8.240 nan 0.000 0.489 662 I N 1.298 121.945 120.570 0.129 0.000 3.276 662 I HA 0.571 4.741 4.170 0.001 0.000 0.306 662 I C 1.923 178.089 176.117 0.082 0.000 1.060 662 I CA 0.246 61.611 61.300 0.107 0.000 1.133 662 I CB 0.062 38.147 38.000 0.142 0.000 1.473 662 I HN 0.386 nan 8.210 nan 0.000 0.649 663 G N 0.665 109.504 108.800 0.065 0.000 2.184 663 G HA2 0.046 4.006 3.960 0.001 0.000 0.264 663 G HA3 0.046 4.006 3.960 0.001 0.000 0.264 663 G C 0.379 175.307 174.900 0.047 0.000 0.975 663 G CA 0.154 45.284 45.100 0.051 0.000 0.642 663 G HN 1.573 nan 8.290 nan 0.000 0.536 664 G N -1.416 107.414 108.800 0.049 0.000 2.352 664 G HA2 0.548 4.509 3.960 0.001 0.000 0.283 664 G HA3 0.548 4.509 3.960 0.001 0.000 0.283 664 G C -2.984 171.945 174.900 0.048 0.000 1.308 664 G CA 0.117 45.244 45.100 0.046 0.000 0.892 664 G HN 0.565 nan 8.290 nan 0.000 0.504 665 P HA 0.393 nan 4.420 nan 0.000 0.272 665 P C 0.117 177.449 177.300 0.054 0.000 1.230 665 P CA 0.002 63.124 63.100 0.037 0.000 0.788 665 P CB 0.378 32.090 31.700 0.019 0.000 0.949 666 T N 2.319 116.904 114.554 0.051 0.000 2.867 666 T HA 0.178 4.528 4.350 0.001 0.000 0.297 666 T C 0.191 174.933 174.700 0.070 0.000 0.989 666 T CA 0.221 62.359 62.100 0.064 0.000 1.159 666 T CB -0.410 68.489 68.868 0.052 0.000 0.928 666 T HN 0.149 nan 8.240 nan 0.000 0.538 667 L N 3.504 124.786 121.223 0.098 0.000 2.317 667 L HA 0.613 4.953 4.340 0.001 0.000 0.281 667 L C -0.331 176.593 176.870 0.090 0.000 1.024 667 L CA -1.148 53.761 54.840 0.116 0.000 0.810 667 L CB 1.665 43.836 42.059 0.187 0.000 1.240 667 L HN 0.304 nan 8.230 nan 0.000 0.427 668 V N 4.523 124.477 119.914 0.066 0.000 2.357 668 V HA 0.398 4.518 4.120 0.001 0.000 0.284 668 V C -0.009 176.103 176.094 0.030 0.000 1.018 668 V CA -0.292 62.019 62.300 0.019 0.000 0.841 668 V CB 1.758 33.573 31.823 -0.012 0.000 0.991 668 V HN 0.489 nan 8.190 nan 0.000 0.437 669 I N 5.441 126.017 120.570 0.010 0.000 2.321 669 I HA 0.525 4.695 4.170 0.001 0.000 0.291 669 I C 0.625 176.725 176.117 -0.029 0.000 0.998 669 I CA 0.261 61.567 61.300 0.009 0.000 1.227 669 I CB 1.807 39.802 38.000 -0.009 0.000 1.368 669 I HN 0.771 nan 8.210 nan 0.000 0.466 670 T N 2.017 116.571 114.554 -0.000 0.000 2.888 670 T HA 0.461 4.812 4.350 0.001 0.000 0.288 670 T C -0.359 174.356 174.700 0.025 0.000 1.063 670 T CA -0.999 61.099 62.100 -0.003 0.000 1.010 670 T CB 1.539 70.411 68.868 0.007 0.000 1.214 670 T HN 0.612 nan 8.240 nan 0.000 0.533 671 E N 0.812 121.027 120.200 0.026 0.000 2.415 671 E HA 0.066 4.416 4.350 0.001 0.000 0.262 671 E C -1.059 175.590 176.600 0.082 0.000 1.038 671 E CA -0.702 55.727 56.400 0.049 0.000 0.921 671 E CB 0.355 30.074 29.700 0.032 0.000 0.950 671 E HN 0.711 nan 8.360 nan 0.000 0.438 672 Y N 2.062 122.350 120.300 -0.021 0.000 2.319 672 Y HA 0.241 4.792 4.550 0.001 0.000 0.328 672 Y C -0.853 175.007 175.900 -0.067 0.000 1.133 672 Y CA -0.618 57.462 58.100 -0.034 0.000 1.265 672 Y CB 0.875 39.316 38.460 -0.032 0.000 1.218 672 Y HN 0.519 nan 8.280 nan 0.000 0.508 673 C N 7.303 126.150 119.300 -0.756 0.000 2.258 673 C HA 0.148 4.608 4.460 0.001 0.000 0.321 673 C C 1.644 176.032 174.990 -1.003 0.000 1.168 673 C CA -1.168 57.450 59.018 -0.667 0.000 1.531 673 C CB -1.430 26.093 27.740 -0.361 0.000 2.095 673 C HN 1.184 nan 8.230 nan 0.000 0.449 674 C N 0.930 119.615 119.300 -1.024 0.000 2.401 674 C HA -0.151 4.310 4.460 0.001 0.000 0.286 674 C C 1.590 176.193 174.990 -0.645 0.000 1.332 674 C CA 0.942 59.434 59.018 -0.878 0.000 1.795 674 C CB -1.637 25.610 27.740 -0.822 0.000 1.922 674 C HN 0.820 nan 8.230 nan 0.000 0.520 675 Y N 2.292 122.382 120.300 -0.351 0.000 2.457 675 Y HA 0.454 5.004 4.550 0.001 0.000 0.263 675 Y C 1.848 177.637 175.900 -0.185 0.000 1.164 675 Y CA 0.342 58.289 58.100 -0.254 0.000 1.274 675 Y CB -0.709 37.520 38.460 -0.384 0.000 1.097 675 Y HN 0.686 nan 8.280 nan 0.000 0.523 676 G N 0.876 109.608 108.800 -0.114 0.000 2.527 676 G HA2 -0.232 3.728 3.960 0.001 0.000 0.227 676 G HA3 -0.232 3.728 3.960 0.001 0.000 0.227 676 G C -0.662 174.204 174.900 -0.058 0.000 1.291 676 G CA -0.284 44.779 45.100 -0.062 0.000 0.904 676 G HN 0.304 nan 8.290 nan 0.000 0.577 677 D N 0.116 120.513 120.400 -0.005 0.000 2.294 677 D HA 0.423 5.063 4.640 0.001 0.000 0.250 677 D C 1.492 177.817 176.300 0.042 0.000 1.058 677 D CA -0.644 53.353 54.000 -0.004 0.000 0.950 677 D CB 1.879 42.686 40.800 0.010 0.000 1.158 677 D HN 0.373 nan 8.370 nan 0.000 0.453 678 L N 1.085 122.321 121.223 0.022 0.000 2.141 678 L HA -0.098 4.242 4.340 0.001 0.000 0.209 678 L C 2.210 179.169 176.870 0.148 0.000 1.094 678 L CA 1.039 55.925 54.840 0.076 0.000 0.763 678 L CB -0.968 41.122 42.059 0.051 0.000 0.908 678 L HN 0.560 nan 8.230 nan 0.000 0.437 679 L N -0.657 120.645 121.223 0.132 0.000 2.046 679 L HA -0.189 4.151 4.340 0.001 0.000 0.208 679 L C 1.938 178.871 176.870 0.105 0.000 1.077 679 L CA 1.825 56.744 54.840 0.132 0.000 0.747 679 L CB -0.673 41.470 42.059 0.141 0.000 0.896 679 L HN 0.312 nan 8.230 nan 0.000 0.432 680 N N -1.722 117.042 118.700 0.107 0.000 2.376 680 N HA -0.097 4.643 4.740 0.001 0.000 0.177 680 N C 1.538 177.116 175.510 0.114 0.000 1.024 680 N CA 0.986 54.093 53.050 0.095 0.000 0.893 680 N CB -0.248 38.291 38.487 0.086 0.000 0.980 680 N HN 0.428 nan 8.380 nan 0.000 0.439 681 F N 1.098 121.052 119.950 0.006 0.000 2.186 681 F HA -0.018 4.509 4.527 0.000 0.000 0.299 681 F C 1.577 177.374 175.800 -0.005 0.000 1.090 681 F CA 0.965 58.963 58.000 -0.003 0.000 1.307 681 F CB 0.004 38.988 39.000 -0.027 0.000 1.019 681 F HN -0.050 nan 8.300 nan 0.000 0.489 682 L N 0.351 121.515 121.223 -0.100 0.000 1.961 682 L HA -0.231 4.109 4.340 0.001 0.000 0.210 682 L C 2.700 179.463 176.870 -0.177 0.000 1.072 682 L CA 1.618 56.337 54.840 -0.202 0.000 0.749 682 L CB -0.841 41.169 42.059 -0.081 0.000 0.889 682 L HN 0.003 nan 8.230 nan 0.000 0.432 683 R N -0.414 120.044 120.500 -0.071 0.000 2.139 683 R HA -0.213 4.128 4.340 0.001 0.000 0.243 683 R C 2.406 178.670 176.300 -0.059 0.000 1.145 683 R CA 1.468 57.544 56.100 -0.039 0.000 0.976 683 R CB -0.376 29.931 30.300 0.011 0.000 0.866 683 R HN 0.362 nan 8.270 nan 0.000 0.449 684 R N 0.649 121.099 120.500 -0.083 0.000 2.055 684 R HA 0.006 4.346 4.340 0.001 0.000 0.226 684 R C 1.353 177.563 176.300 -0.149 0.000 1.135 684 R CA 0.946 56.998 56.100 -0.080 0.000 0.959 684 R CB 0.221 30.502 30.300 -0.031 0.000 0.854 684 R HN -0.052 nan 8.270 nan 0.000 0.431 685 K N 0.661 120.870 120.400 -0.318 0.000 2.469 685 K HA 0.015 4.335 4.320 0.001 0.000 0.201 685 K C 1.362 177.814 176.600 -0.247 0.000 1.028 685 K CA -0.031 56.040 56.287 -0.360 0.000 1.170 685 K CB 0.447 32.503 32.500 -0.741 0.000 0.874 685 K HN 0.177 nan 8.250 nan 0.000 0.507 686 R N 1.498 121.897 120.500 -0.169 0.000 2.091 686 R HA -0.146 4.195 4.340 0.001 0.000 0.238 686 R C 0.523 176.810 176.300 -0.023 0.000 1.136 686 R CA 1.864 57.916 56.100 -0.080 0.000 0.959 686 R CB 0.143 30.410 30.300 -0.056 0.000 0.856 686 R HN 0.043 nan 8.270 nan 0.000 0.437 687 D N -0.261 120.114 120.400 -0.042 0.000 2.347 687 D HA -0.028 4.612 4.640 0.001 0.000 0.215 687 D C 1.592 177.865 176.300 -0.045 0.000 0.976 687 D CA 0.652 54.629 54.000 -0.038 0.000 0.884 687 D CB 0.098 40.878 40.800 -0.032 0.000 0.915 687 D HN 0.124 nan 8.370 nan 0.000 0.526 688 S N -0.076 115.597 115.700 -0.045 0.000 2.453 688 S HA -0.024 4.446 4.470 0.001 0.000 0.231 688 S C 0.636 175.232 174.600 -0.006 0.000 1.005 688 S CA -0.251 57.928 58.200 -0.036 0.000 0.949 688 S CB -0.152 63.018 63.200 -0.051 0.000 0.774 688 S HN 0.319 nan 8.310 nan 0.000 0.510 689 F N 2.794 122.647 119.950 -0.161 0.000 2.509 689 F HA 0.242 4.769 4.527 0.001 0.000 0.350 689 F C 0.818 176.512 175.800 -0.178 0.000 1.220 689 F CA -0.987 56.904 58.000 -0.181 0.000 1.151 689 F CB 0.018 38.877 39.000 -0.234 0.000 1.379 689 F HN 0.030 nan 8.300 nan 0.000 0.610 690 I N 2.832 123.085 120.570 -0.528 0.000 2.206 690 I HA 0.078 4.248 4.170 0.001 0.000 0.239 690 I C 0.804 176.456 176.117 -0.774 0.000 1.078 690 I CA 0.585 61.569 61.300 -0.528 0.000 1.367 690 I CB -0.826 37.020 38.000 -0.258 0.000 1.078 690 I HN 0.452 nan 8.210 nan 0.000 0.413 765 D N 1.829 122.313 120.400 0.140 0.000 2.727 765 D HA 0.478 5.119 4.640 0.001 0.000 0.264 765 D C 0.192 176.556 176.300 0.108 0.000 1.101 765 D CA -0.306 53.817 54.000 0.204 0.000 1.122 765 D CB 1.680 42.511 40.800 0.052 0.000 1.390 765 D HN 0.548 nan 8.370 nan 0.000 0.606 766 L N 0.395 121.711 121.223 0.155 0.000 2.357 766 L HA 0.216 4.557 4.340 0.001 0.000 0.211 766 L C 2.059 178.914 176.870 -0.026 0.000 1.075 766 L CA 0.356 55.241 54.840 0.075 0.000 0.830 766 L CB -0.018 42.166 42.059 0.207 0.000 0.996 766 L HN 0.447 nan 8.230 nan 0.000 0.467 767 E N 0.113 120.293 120.200 -0.034 0.000 2.023 767 E HA -0.300 4.050 4.350 0.001 0.000 0.196 767 E C 1.503 177.985 176.600 -0.196 0.000 1.003 767 E CA 1.989 58.343 56.400 -0.077 0.000 0.809 767 E CB -0.053 29.611 29.700 -0.060 0.000 0.755 767 E HN 0.453 nan 8.360 nan 0.000 0.449 768 D N 0.328 120.568 120.400 -0.267 0.000 2.303 768 D HA -0.234 4.406 4.640 0.001 0.000 0.190 768 D C 1.948 177.697 176.300 -0.917 0.000 1.011 768 D CA 1.563 55.226 54.000 -0.562 0.000 0.860 768 D CB -0.144 40.411 40.800 -0.409 0.000 0.961 768 D HN 0.083 nan 8.370 nan 0.000 0.453 769 L N -0.166 120.681 121.223 -0.627 0.000 2.141 769 L HA -0.096 4.244 4.340 0.001 0.000 0.209 769 L C 2.294 178.976 176.870 -0.312 0.000 1.094 769 L CA 0.395 54.860 54.840 -0.624 0.000 0.763 769 L CB -0.196 41.408 42.059 -0.759 0.000 0.908 769 L HN 0.213 nan 8.230 nan 0.000 0.437 770 L N -1.468 119.708 121.223 -0.078 0.000 2.072 770 L HA -0.179 4.161 4.340 0.001 0.000 0.205 770 L C 2.780 179.735 176.870 0.142 0.000 1.079 770 L CA 1.138 56.060 54.840 0.137 0.000 0.752 770 L CB -0.763 41.379 42.059 0.138 0.000 0.906 770 L HN 0.223 nan 8.230 nan 0.000 0.436 771 S N 0.207 115.902 115.700 -0.008 0.000 2.392 771 S HA -0.222 4.248 4.470 0.001 0.000 0.232 771 S C 1.980 176.803 174.600 0.372 0.000 1.041 771 S CA 1.619 59.870 58.200 0.085 0.000 1.026 771 S CB -0.350 62.807 63.200 -0.071 0.000 0.845 771 S HN 0.378 nan 8.310 nan 0.000 0.465 772 F N 1.098 121.134 119.950 0.143 0.000 2.163 772 F HA -0.050 4.478 4.527 0.001 0.000 0.297 772 F C 2.862 178.863 175.800 0.336 0.000 1.094 772 F CA 0.583 58.699 58.000 0.193 0.000 1.290 772 F CB -0.416 38.651 39.000 0.112 0.000 1.017 772 F HN 0.260 nan 8.300 nan 0.000 0.483 773 S N -0.138 115.856 115.700 0.490 0.000 2.368 773 S HA -0.247 4.223 4.470 0.001 0.000 0.224 773 S C 1.631 176.584 174.600 0.588 0.000 1.029 773 S CA 1.056 59.586 58.200 0.551 0.000 0.988 773 S CB -0.900 62.581 63.200 0.468 0.000 0.838 773 S HN 0.396 nan 8.310 nan 0.000 0.462 774 Y N 2.324 122.826 120.300 0.336 0.000 2.049 774 Y HA -0.285 4.265 4.550 0.001 0.000 0.277 774 Y C 2.706 178.743 175.900 0.228 0.000 1.143 774 Y CA 2.026 60.275 58.100 0.249 0.000 1.115 774 Y CB -0.515 38.049 38.460 0.173 0.000 0.975 774 Y HN 0.212 nan 8.280 nan 0.000 0.487 775 Q N -0.859 119.169 119.800 0.379 0.000 2.084 775 Q HA -0.189 4.151 4.340 0.001 0.000 0.202 775 Q C 2.295 178.352 176.000 0.096 0.000 0.978 775 Q CA 2.011 57.941 55.803 0.211 0.000 0.844 775 Q CB -0.300 28.590 28.738 0.252 0.000 0.898 775 Q HN 0.402 nan 8.270 nan 0.000 0.426 776 V N 0.867 120.884 119.914 0.170 0.000 2.295 776 V HA -0.318 3.802 4.120 0.001 0.000 0.246 776 V C 2.273 178.398 176.094 0.051 0.000 1.049 776 V CA 1.850 64.192 62.300 0.071 0.000 1.024 776 V CB -1.083 30.753 31.823 0.021 0.000 0.648 776 V HN 0.440 nan 8.190 nan 0.000 0.447 777 A N -0.020 122.910 122.820 0.183 0.000 1.873 777 A HA -0.348 3.972 4.320 0.001 0.000 0.218 777 A C 2.255 179.720 177.584 -0.197 0.000 1.193 777 A CA 2.660 54.637 52.037 -0.100 0.000 0.629 777 A CB -0.596 18.385 19.000 -0.032 0.000 0.826 777 A HN 0.506 nan 8.150 nan 0.000 0.447 778 K N -0.719 119.554 120.400 -0.211 0.000 2.057 778 K HA -0.072 4.249 4.320 0.001 0.000 0.207 778 K C 1.887 178.417 176.600 -0.116 0.000 1.049 778 K CA 1.719 57.876 56.287 -0.215 0.000 0.931 778 K CB -0.657 31.654 32.500 -0.315 0.000 0.714 778 K HN 0.379 nan 8.250 nan 0.000 0.440 779 G N -0.356 108.381 108.800 -0.106 0.000 2.464 779 G HA2 -0.132 3.829 3.960 0.001 0.000 0.217 779 G HA3 -0.132 3.829 3.960 0.001 0.000 0.217 779 G C 1.337 176.186 174.900 -0.085 0.000 1.138 779 G CA 0.333 45.410 45.100 -0.037 0.000 0.793 779 G HN 0.112 nan 8.290 nan 0.000 0.539 780 M N 1.494 120.889 119.600 -0.342 0.000 2.099 780 M HA 0.080 4.560 4.480 0.001 0.000 0.262 780 M C 2.990 178.935 176.300 -0.592 0.000 1.067 780 M CA 1.275 56.142 55.300 -0.723 0.000 1.124 780 M CB -1.255 30.348 32.600 -1.661 0.000 1.353 780 M HN 0.296 nan 8.290 nan 0.000 0.410 781 A N -0.718 121.863 122.820 -0.399 0.000 2.076 781 A HA -0.212 4.108 4.320 0.001 0.000 0.220 781 A C 2.118 179.661 177.584 -0.067 0.000 1.160 781 A CA 1.345 53.318 52.037 -0.107 0.000 0.653 781 A CB -1.068 17.921 19.000 -0.017 0.000 0.801 781 A HN 0.503 nan 8.150 nan 0.000 0.455 782 F N 0.464 120.306 119.950 -0.181 0.000 2.128 782 F HA -0.051 4.476 4.527 0.001 0.000 0.295 782 F C 1.843 177.561 175.800 -0.137 0.000 1.100 782 F CA 1.562 59.470 58.000 -0.154 0.000 1.260 782 F CB -0.180 38.726 39.000 -0.158 0.000 1.009 782 F HN 0.146 nan 8.300 nan 0.000 0.476 783 L N 0.619 121.650 121.223 -0.321 0.000 2.012 783 L HA -0.203 4.138 4.340 0.001 0.000 0.210 783 L C 2.910 179.658 176.870 -0.204 0.000 1.073 783 L CA 1.188 55.855 54.840 -0.289 0.000 0.748 783 L CB -1.654 40.406 42.059 0.001 0.000 0.891 783 L HN 0.263 nan 8.230 nan 0.000 0.431 784 A N 0.839 123.577 122.820 -0.136 0.000 1.903 784 A HA -0.308 4.012 4.320 0.001 0.000 0.219 784 A C 2.538 179.887 177.584 -0.392 0.000 1.191 784 A CA 2.775 54.692 52.037 -0.201 0.000 0.638 784 A CB -0.955 17.926 19.000 -0.199 0.000 0.823 784 A HN 0.577 nan 8.150 nan 0.000 0.451 785 S N -1.286 114.211 115.700 -0.339 0.000 2.461 785 S HA 0.019 4.489 4.470 0.001 0.000 0.228 785 S C 1.392 175.832 174.600 -0.267 0.000 1.005 785 S CA 0.954 58.979 58.200 -0.291 0.000 0.942 785 S CB -0.094 62.977 63.200 -0.215 0.000 0.776 785 S HN 0.481 nan 8.310 nan 0.000 0.514 786 K N 1.452 121.635 120.400 -0.362 0.000 2.437 786 K HA 0.205 4.526 4.320 0.001 0.000 0.198 786 K C -0.173 176.367 176.600 -0.100 0.000 1.024 786 K CA -0.125 55.990 56.287 -0.286 0.000 1.148 786 K CB -0.259 31.941 32.500 -0.499 0.000 0.860 786 K HN 0.313 nan 8.250 nan 0.000 0.515 787 N N 0.439 119.131 118.700 -0.012 0.000 2.747 787 N HA -0.184 4.556 4.740 0.001 0.000 0.249 787 N C -0.528 175.115 175.510 0.221 0.000 1.107 787 N CA 0.743 53.920 53.050 0.211 0.000 0.707 787 N CB -1.949 36.628 38.487 0.151 0.000 1.054 787 N HN 0.314 nan 8.380 nan 0.000 0.555 788 C N 0.856 120.258 119.300 0.170 0.000 2.281 788 C HA 0.678 5.138 4.460 0.001 0.000 0.325 788 C C 0.683 175.796 174.990 0.204 0.000 1.282 788 C CA -0.975 58.118 59.018 0.124 0.000 1.640 788 C CB -0.170 27.592 27.740 0.036 0.000 2.288 788 C HN 0.327 nan 8.230 nan 0.000 0.507 789 I N 6.710 127.360 120.570 0.132 0.000 2.315 789 I HA 0.239 4.409 4.170 0.001 0.000 0.291 789 I C 1.509 177.688 176.117 0.104 0.000 1.006 789 I CA -0.191 61.183 61.300 0.123 0.000 1.265 789 I CB 0.573 38.569 38.000 -0.008 0.000 1.387 789 I HN 0.867 nan 8.210 nan 0.000 0.475 790 H N 7.532 126.637 119.070 0.058 0.000 2.307 790 H HA 0.018 4.574 4.556 0.001 0.000 0.303 790 H C 0.854 176.132 175.328 -0.083 0.000 1.073 790 H CA 1.638 57.668 56.048 -0.031 0.000 1.338 790 H CB 0.433 30.146 29.762 -0.082 0.000 1.389 790 H HN 0.623 nan 8.280 nan 0.000 0.503 791 R N -0.154 120.404 120.500 0.096 0.000 3.951 791 R HA -0.170 4.171 4.340 0.001 0.000 0.352 791 R C -0.748 175.600 176.300 0.080 0.000 1.178 791 R CA 0.964 57.083 56.100 0.033 0.000 0.949 791 R CB -1.244 28.932 30.300 -0.207 0.000 1.452 791 R HN 0.382 nan 8.270 nan 0.000 0.540 792 D N -0.392 120.143 120.400 0.224 0.000 3.719 792 D HA 0.116 4.756 4.640 0.001 0.000 0.292 792 D C -1.190 175.230 176.300 0.200 0.000 1.511 792 D CA -0.302 53.788 54.000 0.151 0.000 0.760 792 D CB 0.222 40.991 40.800 -0.051 0.000 1.333 792 D HN 0.009 nan 8.370 nan 0.000 0.684 793 L N 1.530 122.862 121.223 0.182 0.000 2.349 793 L HA 0.784 5.125 4.340 0.001 0.000 0.275 793 L C -0.167 176.752 176.870 0.081 0.000 1.115 793 L CA 0.345 55.182 54.840 -0.006 0.000 0.820 793 L CB 1.144 43.241 42.059 0.064 0.000 1.135 793 L HN 0.259 nan 8.230 nan 0.000 0.445 794 A N 3.189 126.009 122.820 0.000 0.000 2.586 794 A HA 0.574 4.894 4.320 0.001 0.000 0.298 794 A C 0.254 177.925 177.584 0.146 0.000 1.013 794 A CA -0.125 51.999 52.037 0.145 0.000 0.707 794 A CB -0.184 18.617 19.000 -0.331 0.000 1.276 794 A HN 0.956 nan 8.150 nan 0.000 0.414 795 A N 0.984 124.053 122.820 0.415 0.000 2.076 795 A HA -0.124 4.197 4.320 0.001 0.000 0.220 795 A C 1.864 179.524 177.584 0.126 0.000 1.160 795 A CA 2.016 54.251 52.037 0.331 0.000 0.653 795 A CB -0.592 18.641 19.000 0.387 0.000 0.801 795 A HN 1.163 nan 8.150 nan 0.000 0.455 796 R N -0.815 119.729 120.500 0.073 0.000 2.189 796 R HA 0.025 4.366 4.340 0.001 0.000 0.218 796 R C 0.305 176.587 176.300 -0.030 0.000 1.074 796 R CA 1.375 57.482 56.100 0.012 0.000 0.991 796 R CB -0.344 29.941 30.300 -0.025 0.000 0.883 796 R HN 0.292 nan 8.270 nan 0.000 0.457 797 N N 0.684 119.346 118.700 -0.063 0.000 2.273 797 N HA 0.174 4.914 4.740 0.001 0.000 0.231 797 N C -0.838 174.583 175.510 -0.148 0.000 1.134 797 N CA 0.095 53.088 53.050 -0.094 0.000 0.856 797 N CB 0.798 39.228 38.487 -0.094 0.000 1.068 797 N HN 0.144 nan 8.380 nan 0.000 0.510 798 I N 1.828 122.321 120.570 -0.129 0.000 2.390 798 I HA 0.309 4.479 4.170 0.001 0.000 0.283 798 I C 0.052 176.091 176.117 -0.130 0.000 1.016 798 I CA -0.526 60.675 61.300 -0.165 0.000 1.151 798 I CB 1.172 39.038 38.000 -0.224 0.000 1.293 798 I HN -0.213 nan 8.210 nan 0.000 0.458 799 L N 5.942 127.088 121.223 -0.128 0.000 2.349 799 L HA 0.375 4.715 4.340 0.001 0.000 0.275 799 L C -0.141 176.616 176.870 -0.189 0.000 1.115 799 L CA -0.610 54.148 54.840 -0.137 0.000 0.820 799 L CB 1.278 43.265 42.059 -0.119 0.000 1.135 799 L HN 0.370 nan 8.230 nan 0.000 0.445 800 L N 2.726 123.820 121.223 -0.216 0.000 2.322 800 L HA 0.614 4.954 4.340 0.001 0.000 0.279 800 L C 0.091 176.869 176.870 -0.153 0.000 1.036 800 L CA 0.555 55.247 54.840 -0.247 0.000 0.807 800 L CB 1.826 43.630 42.059 -0.425 0.000 1.226 800 L HN 0.716 nan 8.230 nan 0.000 0.433 801 T N 0.604 115.102 114.554 -0.094 0.000 2.544 801 T HA 0.268 4.619 4.350 0.001 0.000 0.244 801 T C 1.026 175.712 174.700 -0.023 0.000 0.829 801 T CA 0.459 62.447 62.100 -0.186 0.000 1.210 801 T CB 0.095 68.828 68.868 -0.224 0.000 1.487 801 T HN 0.752 nan 8.240 nan 0.000 0.488 802 H N -0.338 118.716 119.070 -0.026 0.000 2.289 802 H HA 0.055 4.612 4.556 0.001 0.000 0.296 802 H C 1.861 177.269 175.328 0.134 0.000 1.091 802 H CA 2.332 58.395 56.048 0.026 0.000 1.274 802 H CB -0.252 29.500 29.762 -0.017 0.000 1.364 802 H HN 0.555 nan 8.280 nan 0.000 0.490 803 G N -1.435 107.496 108.800 0.220 0.000 3.314 803 G HA2 0.101 4.062 3.960 0.001 0.000 0.238 803 G HA3 0.101 4.062 3.960 0.001 0.000 0.238 803 G C 0.144 175.130 174.900 0.144 0.000 1.184 803 G CA -0.140 45.055 45.100 0.159 0.000 0.806 803 G HN 0.231 nan 8.290 nan 0.000 0.536 804 R N -1.442 119.157 120.500 0.165 0.000 3.878 804 R HA -0.159 4.182 4.340 0.001 0.000 0.330 804 R C 0.212 176.618 176.300 0.177 0.000 1.186 804 R CA 0.363 56.559 56.100 0.160 0.000 0.885 804 R CB -2.572 27.847 30.300 0.199 0.000 1.377 804 R HN 0.492 nan 8.270 nan 0.000 0.523 805 I N 0.974 121.615 120.570 0.118 0.000 2.556 805 I HA 0.118 4.288 4.170 0.001 0.000 0.284 805 I C 1.108 177.231 176.117 0.009 0.000 1.114 805 I CA 0.381 61.732 61.300 0.086 0.000 1.418 805 I CB 0.862 38.906 38.000 0.073 0.000 1.394 805 I HN 0.129 nan 8.210 nan 0.000 0.552 806 T N 3.264 117.815 114.554 -0.005 0.000 2.823 806 T HA 0.558 4.908 4.350 0.001 0.000 0.279 806 T C -0.530 174.135 174.700 -0.059 0.000 0.998 806 T CA -1.120 60.921 62.100 -0.099 0.000 0.994 806 T CB 1.429 70.198 68.868 -0.165 0.000 0.960 806 T HN 0.541 nan 8.240 nan 0.000 0.448 807 K N 3.115 123.467 120.400 -0.080 0.000 2.345 807 K HA 0.528 4.848 4.320 0.001 0.000 0.255 807 K C -0.683 175.883 176.600 -0.057 0.000 0.934 807 K CA -0.888 55.374 56.287 -0.042 0.000 0.801 807 K CB 2.172 34.661 32.500 -0.019 0.000 1.137 807 K HN 0.545 nan 8.250 nan 0.000 0.424 808 I N 2.682 123.233 120.570 -0.032 0.000 2.529 808 I HA 0.055 4.225 4.170 0.001 0.000 0.284 808 I C 0.738 176.907 176.117 0.086 0.000 1.082 808 I CA -0.192 61.062 61.300 -0.077 0.000 1.406 808 I CB 0.316 38.232 38.000 -0.140 0.000 1.405 808 I HN 0.802 nan 8.210 nan 0.000 0.548 809 C N 2.445 121.739 119.300 -0.010 0.000 3.277 809 C HA 0.660 5.120 4.460 0.001 0.000 0.367 809 C C -0.418 174.480 174.990 -0.154 0.000 1.949 809 C CA -0.829 58.246 59.018 0.096 0.000 1.428 809 C CB 1.438 29.219 27.740 0.068 0.000 2.409 809 C HN 0.893 nan 8.230 nan 0.000 0.460 810 D N -0.145 120.221 120.400 -0.056 0.000 4.201 810 D HA -0.157 4.483 4.640 0.001 0.000 0.238 810 D C -0.916 175.056 176.300 -0.547 0.000 1.070 810 D CA 0.594 54.495 54.000 -0.165 0.000 1.208 810 D CB -0.939 39.796 40.800 -0.108 0.000 0.825 810 D HN 0.617 nan 8.370 nan 0.000 0.404 811 F N 0.891 120.695 119.950 -0.244 0.000 2.908 811 F HA 0.393 4.920 4.527 0.001 0.000 0.328 811 F C 1.926 177.494 175.800 -0.388 0.000 1.211 811 F CA -0.008 57.777 58.000 -0.359 0.000 1.291 811 F CB 1.034 39.894 39.000 -0.233 0.000 0.962 811 F HN 0.343 nan 8.300 nan 0.000 0.505 812 G N -0.238 108.316 108.800 -0.410 0.000 2.551 812 G HA2 -0.009 3.951 3.960 0.001 0.000 0.216 812 G HA3 -0.009 3.951 3.960 0.001 0.000 0.216 812 G C 1.218 175.707 174.900 -0.684 0.000 1.137 812 G CA 0.418 45.139 45.100 -0.632 0.000 0.798 812 G HN 0.387 nan 8.290 nan 0.000 0.536 813 L N 0.394 121.271 121.223 -0.577 0.000 2.808 813 L HA 0.440 4.781 4.340 0.001 0.000 0.246 813 L C 1.164 177.834 176.870 -0.334 0.000 1.153 813 L CA -0.456 54.131 54.840 -0.422 0.000 0.956 813 L CB 0.535 42.396 42.059 -0.330 0.000 1.270 813 L HN 0.145 nan 8.230 nan 0.000 0.528 814 A N 0.684 123.330 122.820 -0.291 0.000 2.327 814 A HA 0.757 5.077 4.320 0.001 0.000 0.283 814 A C -0.258 177.243 177.584 -0.139 0.000 1.127 814 A CA -0.142 51.782 52.037 -0.188 0.000 0.810 814 A CB 0.621 19.584 19.000 -0.062 0.000 1.066 814 A HN 0.246 nan 8.150 nan 0.000 0.492 815 R N 0.566 121.002 120.500 -0.107 0.000 2.740 815 R HA 0.489 4.830 4.340 0.001 0.000 0.273 815 R C -0.994 175.274 176.300 -0.054 0.000 0.998 815 R CA -0.604 55.438 56.100 -0.098 0.000 0.900 815 R CB 1.747 31.972 30.300 -0.125 0.000 1.223 815 R HN 0.861 nan 8.270 nan 0.000 0.466 831 L N 1.326 122.615 121.223 0.110 0.000 2.409 831 L HA 0.795 5.135 4.340 0.001 0.000 0.255 831 L C -2.271 174.692 176.870 0.155 0.000 1.027 831 L CA -2.107 52.823 54.840 0.150 0.000 0.834 831 L CB 1.421 43.585 42.059 0.175 0.000 1.426 831 L HN 0.420 nan 8.230 nan 0.000 0.411 832 P HA 0.164 nan 4.420 nan 0.000 0.238 832 P C 0.951 178.491 177.300 0.399 0.000 1.794 832 P CA -0.231 63.008 63.100 0.232 0.000 1.088 832 P CB 0.944 32.697 31.700 0.088 0.000 1.923 833 V N 2.800 122.904 119.914 0.316 0.000 2.313 833 V HA -0.318 3.803 4.120 0.001 0.000 0.253 833 V C 2.494 178.813 176.094 0.375 0.000 1.070 833 V CA 2.155 64.651 62.300 0.325 0.000 1.057 833 V CB -0.723 31.285 31.823 0.308 0.000 0.653 833 V HN 0.390 nan 8.190 nan 0.000 0.450 834 K N -1.473 119.133 120.400 0.343 0.000 2.280 834 K HA -0.151 4.170 4.320 0.001 0.000 0.202 834 K C 1.770 178.527 176.600 0.263 0.000 1.047 834 K CA 1.387 57.782 56.287 0.180 0.000 0.942 834 K CB -0.110 32.290 32.500 -0.166 0.000 0.739 834 K HN 0.619 nan 8.250 nan 0.000 0.457 835 W N -0.197 121.300 121.300 0.328 0.000 3.211 835 W HA 0.206 4.867 4.660 0.001 0.000 0.292 835 W C 0.094 176.858 176.519 0.407 0.000 1.268 835 W CA -0.475 57.103 57.345 0.387 0.000 1.702 835 W CB 0.139 29.788 29.460 0.315 0.000 1.092 835 W HN 0.030 nan 8.180 nan 0.000 0.643 836 M N 0.542 120.416 119.600 0.456 0.000 2.235 836 M HA 0.322 4.802 4.480 0.001 0.000 0.351 836 M C 0.668 176.794 176.300 -0.291 0.000 1.178 836 M CA -0.142 55.265 55.300 0.178 0.000 1.143 836 M CB 1.068 33.748 32.600 0.133 0.000 1.530 836 M HN -0.250 nan 8.290 nan 0.000 0.461 837 A N 4.672 127.114 122.820 -0.631 0.000 2.425 837 A HA 0.299 4.619 4.320 0.001 0.000 0.242 837 A C -1.611 175.336 177.584 -1.062 0.000 1.077 837 A CA -1.204 49.991 52.037 -1.403 0.000 0.781 837 A CB -0.461 18.111 19.000 -0.712 0.000 1.020 837 A HN 0.683 nan 8.150 nan 0.000 0.494 838 P HA -0.196 nan 4.420 nan 0.000 0.222 838 P C 1.005 177.627 177.300 -1.130 0.000 1.147 838 P CA 1.553 63.890 63.100 -1.271 0.000 0.790 838 P CB 0.109 31.219 31.700 -0.982 0.000 0.780 839 E N 0.280 120.066 120.200 -0.690 0.000 2.158 839 E HA -0.062 4.289 4.350 0.001 0.000 0.191 839 E C 1.617 177.944 176.600 -0.456 0.000 0.982 839 E CA 1.044 57.179 56.400 -0.443 0.000 0.823 839 E CB -0.804 28.723 29.700 -0.288 0.000 0.766 839 E HN 0.145 nan 8.360 nan 0.000 0.468 840 S N 1.464 116.833 115.700 -0.552 0.000 2.371 840 S HA -0.009 4.461 4.470 0.001 0.000 0.224 840 S C 2.166 176.471 174.600 -0.492 0.000 1.029 840 S CA 1.004 58.781 58.200 -0.705 0.000 0.978 840 S CB -0.254 62.582 63.200 -0.607 0.000 0.833 840 S HN 0.234 nan 8.310 nan 0.000 0.466 841 I N 0.586 120.892 120.570 -0.440 0.000 2.163 841 I HA -0.162 4.009 4.170 0.001 0.000 0.240 841 I C 1.917 177.974 176.117 -0.100 0.000 1.081 841 I CA 1.626 62.756 61.300 -0.283 0.000 1.353 841 I CB -0.410 37.347 38.000 -0.406 0.000 1.054 841 I HN 0.274 nan 8.210 nan 0.000 0.407 842 F N 0.111 119.890 119.950 -0.286 0.000 2.416 842 F HA 0.026 4.554 4.527 0.001 0.000 0.296 842 F C 1.822 177.507 175.800 -0.192 0.000 1.099 842 F CA 0.246 58.102 58.000 -0.241 0.000 1.427 842 F CB -0.030 38.844 39.000 -0.211 0.000 1.079 842 F HN 0.154 nan 8.300 nan 0.000 0.536 843 N N -1.403 117.268 118.700 -0.047 0.000 2.145 843 N HA 0.092 4.832 4.740 0.001 0.000 0.219 843 N C 0.248 175.675 175.510 -0.138 0.000 1.266 843 N CA 0.383 53.385 53.050 -0.079 0.000 0.902 843 N CB 0.963 39.406 38.487 -0.074 0.000 1.078 843 N HN 0.085 nan 8.380 nan 0.000 0.513 844 C N 0.967 120.122 119.300 -0.242 0.000 4.392 844 C HA -0.144 4.316 4.460 0.001 0.000 0.280 844 C C 0.612 175.373 174.990 -0.382 0.000 1.381 844 C CA -0.108 58.734 59.018 -0.292 0.000 1.871 844 C CB -2.695 25.014 27.740 -0.052 0.000 1.323 844 C HN 0.271 nan 8.230 nan 0.000 0.772 845 V N 0.894 120.557 119.914 -0.418 0.000 2.439 845 V HA 0.640 4.760 4.120 0.001 0.000 0.282 845 V C -0.398 175.423 176.094 -0.455 0.000 1.039 845 V CA -0.014 62.114 62.300 -0.285 0.000 0.913 845 V CB 1.124 32.853 31.823 -0.156 0.000 0.983 845 V HN 0.317 nan 8.190 nan 0.000 0.460 846 Y N 3.891 124.144 120.300 -0.078 0.000 2.376 846 Y HA 0.718 5.268 4.550 0.001 0.000 0.340 846 Y C 0.572 176.398 175.900 -0.124 0.000 0.965 846 Y CA -0.696 57.356 58.100 -0.079 0.000 1.078 846 Y CB 2.214 40.639 38.460 -0.059 0.000 1.193 846 Y HN 0.733 nan 8.280 nan 0.000 0.452 847 T N -2.455 112.107 114.554 0.013 0.000 2.831 847 T HA 0.407 4.758 4.350 0.001 0.000 0.287 847 T C 0.315 174.971 174.700 -0.073 0.000 1.070 847 T CA -0.795 61.217 62.100 -0.148 0.000 1.010 847 T CB 0.664 69.481 68.868 -0.084 0.000 1.264 847 T HN 0.279 nan 8.240 nan 0.000 0.532 848 F N 0.479 120.508 119.950 0.132 0.000 2.307 848 F HA 0.077 4.604 4.527 0.001 0.000 0.301 848 F C 2.310 178.216 175.800 0.176 0.000 1.076 848 F CA 0.845 58.953 58.000 0.180 0.000 1.383 848 F CB -0.939 38.156 39.000 0.159 0.000 1.055 848 F HN 0.566 nan 8.300 nan 0.000 0.526 849 E N -0.035 120.315 120.200 0.251 0.000 2.158 849 E HA -0.110 4.241 4.350 0.001 0.000 0.191 849 E C 2.341 179.058 176.600 0.195 0.000 0.982 849 E CA 1.180 57.678 56.400 0.165 0.000 0.823 849 E CB -0.269 29.504 29.700 0.122 0.000 0.766 849 E HN 0.361 nan 8.360 nan 0.000 0.468 850 S N 0.572 116.386 115.700 0.190 0.000 2.402 850 S HA -0.145 4.326 4.470 0.001 0.000 0.229 850 S C 1.505 176.317 174.600 0.354 0.000 1.021 850 S CA 1.029 59.357 58.200 0.212 0.000 0.974 850 S CB -0.124 63.147 63.200 0.118 0.000 0.800 850 S HN 0.055 nan 8.310 nan 0.000 0.484 851 D N 1.484 122.113 120.400 0.381 0.000 2.144 851 D HA -0.013 4.627 4.640 0.001 0.000 0.199 851 D C 2.018 178.675 176.300 0.595 0.000 0.984 851 D CA 0.713 55.023 54.000 0.517 0.000 0.834 851 D CB -0.449 40.718 40.800 0.611 0.000 0.955 851 D HN 0.285 nan 8.370 nan 0.000 0.465 852 V N 0.723 120.785 119.914 0.246 0.000 2.261 852 V HA -0.215 3.906 4.120 0.001 0.000 0.246 852 V C 2.205 178.483 176.094 0.307 0.000 1.047 852 V CA 1.490 63.715 62.300 -0.125 0.000 1.015 852 V CB -0.501 31.051 31.823 -0.451 0.000 0.642 852 V HN 0.422 nan 8.190 nan 0.000 0.446 853 W N 1.002 122.429 121.300 0.211 0.000 2.304 853 W HA -0.282 4.378 4.660 0.001 0.000 0.315 853 W C 2.518 179.327 176.519 0.483 0.000 1.233 853 W CA 2.513 60.068 57.345 0.350 0.000 1.261 853 W CB -0.755 28.874 29.460 0.282 0.000 1.150 853 W HN 0.333 nan 8.180 nan 0.000 0.494 854 S N -0.256 115.924 115.700 0.801 0.000 2.356 854 S HA -0.275 4.195 4.470 0.001 0.000 0.223 854 S C 1.510 176.517 174.600 0.679 0.000 1.032 854 S CA 1.640 60.290 58.200 0.749 0.000 1.005 854 S CB -1.288 62.303 63.200 0.651 0.000 0.867 854 S HN 0.421 nan 8.310 nan 0.000 0.449 855 Y N 2.585 123.206 120.300 0.535 0.000 2.139 855 Y HA -0.234 4.316 4.550 0.001 0.000 0.282 855 Y C 2.322 178.498 175.900 0.460 0.000 1.179 855 Y CA 1.416 59.843 58.100 0.546 0.000 1.161 855 Y CB -0.997 37.828 38.460 0.609 0.000 0.970 855 Y HN 0.230 nan 8.280 nan 0.000 0.511 856 G N 0.943 109.978 108.800 0.390 0.000 2.514 856 G HA2 -0.295 3.666 3.960 0.001 0.000 0.217 856 G HA3 -0.295 3.666 3.960 0.001 0.000 0.217 856 G C 1.578 176.700 174.900 0.370 0.000 1.198 856 G CA 1.503 46.637 45.100 0.058 0.000 0.780 856 G HN 0.431 nan 8.290 nan 0.000 0.565 857 I N 0.509 121.462 120.570 0.638 0.000 2.335 857 I HA -0.119 4.051 4.170 0.001 0.000 0.251 857 I C 2.473 178.848 176.117 0.429 0.000 1.129 857 I CA 0.923 62.497 61.300 0.457 0.000 1.402 857 I CB -1.117 37.007 38.000 0.207 0.000 1.069 857 I HN 0.224 nan 8.210 nan 0.000 0.424 858 F N 2.115 122.259 119.950 0.324 0.000 2.134 858 F HA -0.181 4.346 4.527 0.001 0.000 0.299 858 F C 2.261 178.139 175.800 0.130 0.000 1.097 858 F CA 1.567 59.704 58.000 0.228 0.000 1.264 858 F CB -0.497 38.568 39.000 0.108 0.000 1.001 858 F HN -0.084 nan 8.300 nan 0.000 0.479 859 L N -1.411 119.674 121.223 -0.231 0.000 2.275 859 L HA -0.180 4.160 4.340 0.001 0.000 0.215 859 L C 2.169 179.066 176.870 0.045 0.000 1.119 859 L CA 1.161 55.854 54.840 -0.245 0.000 0.790 859 L CB -0.717 41.279 42.059 -0.106 0.000 0.919 859 L HN 0.431 nan 8.230 nan 0.000 0.443 860 W N 1.089 122.388 121.300 -0.003 0.000 2.452 860 W HA -0.113 4.547 4.660 0.000 0.000 0.313 860 W C 2.454 178.965 176.519 -0.014 0.000 1.176 860 W CA 1.087 58.466 57.345 0.057 0.000 1.350 860 W CB 0.060 29.593 29.460 0.121 0.000 1.148 860 W HN -0.007 nan 8.180 nan 0.000 0.498 861 E N 0.334 120.740 120.200 0.343 0.000 2.108 861 E HA -0.351 3.999 4.350 0.001 0.000 0.203 861 E C 1.977 178.501 176.600 -0.125 0.000 1.022 861 E CA 2.056 58.556 56.400 0.167 0.000 0.823 861 E CB -0.933 28.927 29.700 0.267 0.000 0.744 861 E HN 0.320 nan 8.360 nan 0.000 0.456 862 L N -0.229 120.812 121.223 -0.303 0.000 2.017 862 L HA -0.160 4.180 4.340 0.001 0.000 0.208 862 L C 1.989 178.545 176.870 -0.523 0.000 1.073 862 L CA 1.751 56.293 54.840 -0.496 0.000 0.745 862 L CB -0.248 41.327 42.059 -0.806 0.000 0.894 862 L HN 0.015 nan 8.230 nan 0.000 0.432 863 F N -1.495 118.255 119.950 -0.333 0.000 2.727 863 F HA 0.083 4.610 4.527 0.001 0.000 0.302 863 F C 2.238 177.825 175.800 -0.354 0.000 1.097 863 F CA 0.500 58.320 58.000 -0.300 0.000 1.330 863 F CB -0.117 38.739 39.000 -0.241 0.000 1.084 863 F HN 0.219 nan 8.300 nan 0.000 0.578 864 S N -0.534 114.926 115.700 -0.400 0.000 2.535 864 S HA 0.125 4.596 4.470 0.001 0.000 0.214 864 S C 0.806 175.257 174.600 -0.248 0.000 0.980 864 S CA -0.067 57.818 58.200 -0.527 0.000 0.907 864 S CB -0.260 62.174 63.200 -1.276 0.000 0.790 864 S HN 0.289 nan 8.310 nan 0.000 0.510 865 L N 0.791 121.884 121.223 -0.217 0.000 3.472 865 L HA -0.168 4.172 4.340 0.001 0.000 0.485 865 L C 0.882 177.697 176.870 -0.091 0.000 1.312 865 L CA 0.161 54.901 54.840 -0.167 0.000 0.869 865 L CB -2.195 39.795 42.059 -0.114 0.000 1.687 865 L HN 0.740 nan 8.230 nan 0.000 0.853 866 G N -0.783 107.982 108.800 -0.060 0.000 2.165 866 G HA2 -0.225 3.736 3.960 0.001 0.000 0.226 866 G HA3 -0.225 3.736 3.960 0.001 0.000 0.226 866 G C 0.233 175.187 174.900 0.089 0.000 1.035 866 G CA 0.285 45.405 45.100 0.033 0.000 0.744 866 G HN 0.441 nan 8.290 nan 0.000 0.501 867 S N 0.078 115.837 115.700 0.099 0.000 2.617 867 S HA 0.647 5.117 4.470 0.001 0.000 0.269 867 S C 0.920 175.739 174.600 0.366 0.000 1.292 867 S CA 0.172 58.512 58.200 0.234 0.000 1.010 867 S CB 1.084 64.443 63.200 0.265 0.000 0.944 867 S HN 0.848 nan 8.310 nan 0.000 0.536 868 S N 3.112 118.983 115.700 0.285 0.000 2.565 868 S HA 0.329 4.799 4.470 0.001 0.000 0.276 868 S C -2.609 171.999 174.600 0.013 0.000 1.326 868 S CA -1.216 57.095 58.200 0.185 0.000 1.045 868 S CB 0.187 63.469 63.200 0.136 0.000 0.918 868 S HN 0.397 nan 8.310 nan 0.000 0.505 869 P HA 0.141 nan 4.420 nan 0.000 0.268 869 P C -0.837 176.125 177.300 -0.563 0.000 1.205 869 P CA -0.122 62.456 63.100 -0.870 0.000 0.771 869 P CB -0.283 30.808 31.700 -1.015 0.000 0.858 870 Y N 0.756 120.720 120.300 -0.559 0.000 2.988 870 Y HA -0.170 4.381 4.550 0.001 0.000 0.193 870 Y C -1.808 174.016 175.900 -0.126 0.000 1.388 870 Y CA -0.670 57.292 58.100 -0.229 0.000 0.904 870 Y CB -2.285 36.166 38.460 -0.015 0.000 1.297 870 Y HN 0.360 nan 8.280 nan 0.000 0.432 871 P HA 0.402 nan 4.420 nan 0.000 0.287 871 P C 1.129 178.469 177.300 0.066 0.000 1.307 871 P CA 1.284 64.416 63.100 0.054 0.000 0.777 871 P CB 1.613 33.382 31.700 0.116 0.000 0.883 872 G N 3.919 112.747 108.800 0.047 0.000 3.102 872 G HA2 -0.234 3.726 3.960 0.001 0.000 0.200 872 G HA3 -0.234 3.726 3.960 0.001 0.000 0.200 872 G C 0.131 175.040 174.900 0.016 0.000 1.685 872 G CA -0.208 44.913 45.100 0.035 0.000 1.299 872 G HN 0.537 nan 8.290 nan 0.000 0.576 873 M N 4.037 123.658 119.600 0.035 0.000 2.504 873 M HA 0.266 4.746 4.480 0.001 0.000 0.378 873 M C -1.909 174.343 176.300 -0.080 0.000 1.706 873 M CA -0.410 54.897 55.300 0.011 0.000 1.036 873 M CB 0.375 33.044 32.600 0.115 0.000 2.129 873 M HN 0.211 nan 8.290 nan 0.000 0.474 874 P HA 0.075 nan 4.420 nan 0.000 0.272 874 P C -0.921 176.218 177.300 -0.268 0.000 1.223 874 P CA -0.442 62.572 63.100 -0.144 0.000 0.784 874 P CB 0.503 32.147 31.700 -0.094 0.000 0.923 875 V N 4.162 123.863 119.914 -0.355 0.000 2.381 875 V HA 0.158 4.278 4.120 0.001 0.000 0.257 875 V C 0.367 176.254 176.094 -0.346 0.000 1.057 875 V CA 0.778 62.767 62.300 -0.518 0.000 1.013 875 V CB -0.915 30.658 31.823 -0.417 0.000 1.069 875 V HN 0.755 nan 8.190 nan 0.000 0.484 876 D N 2.481 122.675 120.400 -0.343 0.000 2.752 876 D HA 0.181 4.821 4.640 0.001 0.000 0.313 876 D C 1.211 177.359 176.300 -0.254 0.000 1.225 876 D CA 0.041 53.895 54.000 -0.242 0.000 0.976 876 D CB 1.097 41.827 40.800 -0.117 0.000 1.443 876 D HN 0.144 nan 8.370 nan 0.000 0.515 877 S N -0.497 115.157 115.700 -0.075 0.000 2.389 877 S HA -0.262 4.209 4.470 0.001 0.000 0.231 877 S C 1.444 176.036 174.600 -0.013 0.000 1.052 877 S CA 1.664 59.872 58.200 0.012 0.000 1.053 877 S CB -0.415 62.790 63.200 0.008 0.000 0.886 877 S HN 0.434 nan 8.310 nan 0.000 0.456 878 K N 0.139 120.508 120.400 -0.052 0.000 2.001 878 K HA -0.055 4.265 4.320 0.001 0.000 0.208 878 K C 1.874 178.429 176.600 -0.074 0.000 1.048 878 K CA 1.420 57.669 56.287 -0.063 0.000 0.932 878 K CB -1.049 31.406 32.500 -0.075 0.000 0.715 878 K HN 0.580 nan 8.250 nan 0.000 0.437 879 F N 1.408 121.210 119.950 -0.246 0.000 2.115 879 F HA -0.319 4.208 4.527 0.001 0.000 0.300 879 F C 2.119 177.849 175.800 -0.117 0.000 1.092 879 F CA 1.561 59.398 58.000 -0.271 0.000 1.245 879 F CB -0.397 38.355 39.000 -0.413 0.000 0.995 879 F HN 0.058 nan 8.300 nan 0.000 0.481 880 Y N 0.080 120.404 120.300 0.039 0.000 2.070 880 Y HA -0.286 4.264 4.550 0.001 0.000 0.279 880 Y C 2.728 178.610 175.900 -0.031 0.000 1.134 880 Y CA 1.429 59.555 58.100 0.045 0.000 1.113 880 Y CB -0.724 37.801 38.460 0.107 0.000 0.981 880 Y HN -0.084 nan 8.280 nan 0.000 0.487 881 K N 0.348 120.799 120.400 0.085 0.000 2.160 881 K HA -0.236 4.085 4.320 0.001 0.000 0.206 881 K C 1.949 178.544 176.600 -0.009 0.000 1.047 881 K CA 1.530 57.818 56.287 0.002 0.000 0.930 881 K CB -0.185 32.296 32.500 -0.031 0.000 0.720 881 K HN 0.374 nan 8.250 nan 0.000 0.450 882 M N 0.405 119.960 119.600 -0.075 0.000 2.077 882 M HA -0.185 4.295 4.480 0.001 0.000 0.261 882 M C 2.171 178.507 176.300 0.060 0.000 1.070 882 M CA 1.161 56.408 55.300 -0.088 0.000 1.125 882 M CB -0.360 32.055 32.600 -0.308 0.000 1.339 882 M HN 0.129 nan 8.290 nan 0.000 0.409 883 I N 0.808 121.333 120.570 -0.075 0.000 2.076 883 I HA -0.308 3.863 4.170 0.001 0.000 0.237 883 I C 2.451 178.625 176.117 0.094 0.000 1.059 883 I CA 1.693 62.964 61.300 -0.049 0.000 1.317 883 I CB -1.349 36.469 38.000 -0.302 0.000 1.037 883 I HN 0.278 nan 8.210 nan 0.000 0.398 884 K N 1.567 122.077 120.400 0.183 0.000 2.077 884 K HA -0.241 4.079 4.320 0.001 0.000 0.213 884 K C 1.729 178.413 176.600 0.140 0.000 1.051 884 K CA 1.950 58.382 56.287 0.241 0.000 0.929 884 K CB -0.346 32.320 32.500 0.278 0.000 0.715 884 K HN 0.329 nan 8.250 nan 0.000 0.451 885 E N -1.556 118.707 120.200 0.104 0.000 2.463 885 E HA 0.072 4.423 4.350 0.001 0.000 0.191 885 E C 0.457 177.119 176.600 0.103 0.000 1.083 885 E CA 0.397 56.847 56.400 0.083 0.000 0.872 885 E CB 0.129 29.860 29.700 0.052 0.000 0.966 885 E HN 0.667 nan 8.360 nan 0.000 0.491 886 G N 1.414 110.291 108.800 0.129 0.000 2.253 886 G HA2 -0.274 3.686 3.960 0.001 0.000 0.209 886 G HA3 -0.274 3.686 3.960 0.001 0.000 0.209 886 G C 0.053 175.041 174.900 0.146 0.000 0.997 886 G CA -0.216 44.962 45.100 0.130 0.000 0.640 886 G HN 0.368 nan 8.290 nan 0.000 0.496 887 F N 4.250 124.209 119.950 0.014 0.000 2.578 887 F HA 0.624 5.151 4.527 0.001 0.000 0.381 887 F C 0.562 176.360 175.800 -0.004 0.000 1.069 887 F CA -0.251 57.748 58.000 -0.002 0.000 1.231 887 F CB 0.499 39.470 39.000 -0.049 0.000 1.086 887 F HN 0.091 nan 8.300 nan 0.000 0.564 888 R N 5.893 125.933 120.500 -0.766 0.000 2.912 888 R HA 0.469 4.809 4.340 0.001 0.000 0.262 888 R C -0.539 175.239 176.300 -0.870 0.000 1.057 888 R CA -1.205 54.419 56.100 -0.793 0.000 0.981 888 R CB 1.523 31.716 30.300 -0.178 0.000 1.201 888 R HN 0.742 nan 8.270 nan 0.000 0.484 889 M N 1.218 120.406 119.600 -0.687 0.000 2.228 889 M HA 0.292 4.773 4.480 0.001 0.000 0.326 889 M C 0.076 176.429 176.300 0.089 0.000 1.122 889 M CA -0.311 54.759 55.300 -0.383 0.000 1.161 889 M CB 0.370 32.509 32.600 -0.769 0.000 1.437 889 M HN 0.205 nan 8.290 nan 0.000 0.465 890 L N 0.071 121.357 121.223 0.105 0.000 2.416 890 L HA 0.302 4.642 4.340 0.001 0.000 0.262 890 L C 0.658 177.376 176.870 -0.252 0.000 1.093 890 L CA -0.334 54.515 54.840 0.015 0.000 0.801 890 L CB 0.914 42.986 42.059 0.022 0.000 1.191 890 L HN 0.657 nan 8.230 nan 0.000 0.459 891 S N 1.226 116.347 115.700 -0.966 0.000 2.575 891 S HA 0.125 4.595 4.470 0.001 0.000 0.295 891 S C -2.135 172.216 174.600 -0.415 0.000 1.267 891 S CA -1.003 56.537 58.200 -1.100 0.000 1.074 891 S CB 0.083 62.745 63.200 -0.897 0.000 0.829 891 S HN 0.306 nan 8.310 nan 0.000 0.497 892 P HA 0.113 nan 4.420 nan 0.000 0.270 892 P C 0.851 177.948 177.300 -0.338 0.000 1.227 892 P CA -0.302 62.523 63.100 -0.458 0.000 0.788 892 P CB 0.380 31.703 31.700 -0.628 0.000 0.926 893 E N 0.135 120.112 120.200 -0.373 0.000 2.209 893 E HA -0.204 4.146 4.350 0.001 0.000 0.196 893 E C 0.329 176.578 176.600 -0.585 0.000 0.993 893 E CA 1.581 57.683 56.400 -0.497 0.000 0.819 893 E CB -0.153 29.166 29.700 -0.635 0.000 0.745 893 E HN 0.606 nan 8.360 nan 0.000 0.477 894 H N -1.820 117.241 119.070 -0.015 0.000 2.767 894 H HA 0.382 4.939 4.556 0.001 0.000 0.260 894 H C -0.362 175.039 175.328 0.122 0.000 1.172 894 H CA -0.063 56.049 56.048 0.108 0.000 1.048 894 H CB 1.039 30.966 29.762 0.275 0.000 1.697 894 H HN -0.024 nan 8.280 nan 0.000 0.606 895 A N 1.994 124.805 122.820 -0.015 0.000 2.252 895 A HA 0.413 4.734 4.320 0.001 0.000 0.309 895 A C -2.374 175.036 177.584 -0.290 0.000 1.285 895 A CA -1.568 50.260 52.037 -0.347 0.000 0.900 895 A CB 0.211 18.971 19.000 -0.400 0.000 1.157 895 A HN 0.026 nan 8.150 nan 0.000 0.536 896 P HA 0.133 nan 4.420 nan 0.000 0.266 896 P C 1.160 178.373 177.300 -0.145 0.000 1.195 896 P CA 0.618 63.610 63.100 -0.180 0.000 0.768 896 P CB 0.808 32.408 31.700 -0.167 0.000 0.838 897 A N 4.149 126.930 122.820 -0.065 0.000 1.929 897 A HA -0.279 4.041 4.320 0.001 0.000 0.221 897 A C 1.757 179.318 177.584 -0.038 0.000 1.211 897 A CA 2.123 54.149 52.037 -0.018 0.000 0.657 897 A CB -1.003 17.990 19.000 -0.012 0.000 0.827 897 A HN 0.722 nan 8.150 nan 0.000 0.462 898 E N -1.378 118.780 120.200 -0.069 0.000 2.371 898 E HA -0.040 4.310 4.350 0.001 0.000 0.194 898 E C 1.735 178.268 176.600 -0.112 0.000 1.012 898 E CA 0.650 57.001 56.400 -0.082 0.000 0.860 898 E CB -0.324 29.342 29.700 -0.056 0.000 0.811 898 E HN 0.544 nan 8.360 nan 0.000 0.502 899 M N 0.358 119.863 119.600 -0.159 0.000 2.193 899 M HA -0.057 4.423 4.480 0.001 0.000 0.265 899 M C 2.088 178.274 176.300 -0.190 0.000 1.071 899 M CA 1.009 56.173 55.300 -0.228 0.000 1.140 899 M CB -0.807 31.481 32.600 -0.519 0.000 1.369 899 M HN 0.129 nan 8.290 nan 0.000 0.423 900 Y N 1.857 121.987 120.300 -0.282 0.000 2.293 900 Y HA -0.193 4.358 4.550 0.001 0.000 0.291 900 Y C 1.678 177.441 175.900 -0.228 0.000 1.137 900 Y CA 1.359 59.316 58.100 -0.238 0.000 1.202 900 Y CB -0.516 37.846 38.460 -0.163 0.000 0.990 900 Y HN 0.250 nan 8.280 nan 0.000 0.537 901 D N 0.431 120.639 120.400 -0.319 0.000 2.133 901 D HA -0.228 4.412 4.640 0.001 0.000 0.195 901 D C 2.301 178.403 176.300 -0.330 0.000 0.997 901 D CA 2.028 55.823 54.000 -0.341 0.000 0.840 901 D CB -0.421 40.267 40.800 -0.188 0.000 0.947 901 D HN 0.452 nan 8.370 nan 0.000 0.452 902 I N 0.211 120.629 120.570 -0.252 0.000 2.179 902 I HA -0.281 3.889 4.170 0.001 0.000 0.242 902 I C 2.442 178.336 176.117 -0.373 0.000 1.088 902 I CA 0.976 62.146 61.300 -0.218 0.000 1.357 902 I CB -0.184 37.770 38.000 -0.077 0.000 1.051 902 I HN -0.021 nan 8.210 nan 0.000 0.409 903 M N -0.006 119.277 119.600 -0.528 0.000 2.117 903 M HA -0.228 4.252 4.480 0.001 0.000 0.262 903 M C 2.271 177.745 176.300 -1.377 0.000 1.065 903 M CA 1.799 56.486 55.300 -1.021 0.000 1.114 903 M CB -0.459 31.457 32.600 -1.141 0.000 1.361 903 M HN 0.022 nan 8.290 nan 0.000 0.408 904 K N -0.029 119.800 120.400 -0.951 0.000 2.113 904 K HA -0.150 4.170 4.320 0.001 0.000 0.208 904 K C 1.945 178.315 176.600 -0.384 0.000 1.047 904 K CA 1.960 57.881 56.287 -0.611 0.000 0.928 904 K CB -0.272 31.874 32.500 -0.589 0.000 0.716 904 K HN 0.523 nan 8.250 nan 0.000 0.446 905 T N -2.442 111.886 114.554 -0.377 0.000 3.051 905 T HA -0.005 4.345 4.350 0.001 0.000 0.255 905 T C 2.091 176.671 174.700 -0.201 0.000 1.085 905 T CA 0.398 62.365 62.100 -0.221 0.000 1.109 905 T CB -0.391 68.367 68.868 -0.182 0.000 0.921 905 T HN 0.159 nan 8.240 nan 0.000 0.488 906 C N 0.466 119.559 119.300 -0.345 0.000 2.435 906 C HA 0.063 4.523 4.460 0.001 0.000 0.279 906 C C 1.477 176.358 174.990 -0.182 0.000 1.321 906 C CA -0.538 58.322 59.018 -0.264 0.000 1.752 906 C CB -1.356 26.173 27.740 -0.352 0.000 1.959 906 C HN 0.671 nan 8.230 nan 0.000 0.500 907 W N 1.740 122.758 121.300 -0.470 0.000 3.387 907 W HA 0.295 4.955 4.660 0.001 0.000 0.403 907 W C 0.255 176.647 176.519 -0.213 0.000 1.073 907 W CA -0.991 55.810 57.345 -0.907 0.000 1.866 907 W CB -1.425 27.411 29.460 -1.040 0.000 0.981 907 W HN 0.354 nan 8.180 nan 0.000 0.802 908 D N 0.435 120.943 120.400 0.179 0.000 2.371 908 D HA 0.188 4.829 4.640 0.001 0.000 0.256 908 D C 1.356 177.854 176.300 0.331 0.000 1.193 908 D CA 0.243 54.361 54.000 0.196 0.000 0.881 908 D CB 1.813 42.676 40.800 0.104 0.000 1.143 908 D HN 0.091 nan 8.370 nan 0.000 0.473 909 A N 4.064 127.045 122.820 0.268 0.000 1.908 909 A HA -0.190 4.130 4.320 0.001 0.000 0.218 909 A C 1.017 178.679 177.584 0.130 0.000 1.181 909 A CA 1.190 53.361 52.037 0.223 0.000 0.627 909 A CB -0.076 19.016 19.000 0.153 0.000 0.818 909 A HN 0.621 nan 8.150 nan 0.000 0.445 910 D N -1.286 119.178 120.400 0.106 0.000 2.316 910 D HA 0.344 4.985 4.640 0.001 0.000 0.245 910 D C -1.826 174.522 176.300 0.081 0.000 1.171 910 D CA -2.329 51.712 54.000 0.069 0.000 0.856 910 D CB 1.160 41.991 40.800 0.051 0.000 1.090 910 D HN -0.039 nan 8.370 nan 0.000 0.476 911 P HA -0.118 nan 4.420 nan 0.000 0.217 911 P C 1.373 178.711 177.300 0.064 0.000 1.148 911 P CA 0.932 64.079 63.100 0.078 0.000 0.828 911 P CB 0.151 31.877 31.700 0.042 0.000 0.783 912 L N -1.401 119.850 121.223 0.047 0.000 2.551 912 L HA -0.044 4.297 4.340 0.001 0.000 0.228 912 L C 2.150 179.037 176.870 0.028 0.000 1.153 912 L CA 1.098 55.960 54.840 0.037 0.000 0.851 912 L CB -0.482 41.595 42.059 0.031 0.000 0.959 912 L HN -0.041 nan 8.230 nan 0.000 0.451 913 K N -0.330 120.088 120.400 0.030 0.000 2.361 913 K HA 0.116 4.437 4.320 0.001 0.000 0.194 913 K C 0.525 177.126 176.600 0.002 0.000 1.032 913 K CA -0.173 56.124 56.287 0.016 0.000 1.048 913 K CB 0.464 32.976 32.500 0.019 0.000 0.842 913 K HN 0.147 nan 8.250 nan 0.000 0.526 914 R N 2.050 122.558 120.500 0.014 0.000 2.643 914 R HA 0.069 4.410 4.340 0.001 0.000 0.270 914 R C -2.268 174.001 176.300 -0.051 0.000 1.061 914 R CA -1.400 54.691 56.100 -0.015 0.000 1.107 914 R CB -0.054 30.259 30.300 0.022 0.000 0.999 914 R HN 0.077 nan 8.270 nan 0.000 0.460 915 P HA -0.027 nan 4.420 nan 0.000 0.270 915 P C -0.363 176.839 177.300 -0.163 0.000 1.223 915 P CA -0.182 62.849 63.100 -0.115 0.000 0.785 915 P CB 0.458 32.077 31.700 -0.136 0.000 0.923 916 T N -1.658 112.819 114.554 -0.128 0.000 2.788 916 T HA 0.216 4.567 4.350 0.001 0.000 0.287 916 T C 1.060 175.641 174.700 -0.199 0.000 1.007 916 T CA -0.235 61.782 62.100 -0.139 0.000 1.005 916 T CB 0.028 68.864 68.868 -0.054 0.000 1.012 916 T HN 0.110 nan 8.240 nan 0.000 0.530 917 F N 0.482 120.372 119.950 -0.100 0.000 2.206 917 F HA 0.117 4.644 4.527 0.001 0.000 0.298 917 F C 2.594 178.306 175.800 -0.147 0.000 1.090 917 F CA 0.893 58.791 58.000 -0.170 0.000 1.323 917 F CB -0.379 38.519 39.000 -0.170 0.000 1.028 917 F HN 0.495 nan 8.300 nan 0.000 0.492 918 K N 0.150 120.593 120.400 0.071 0.000 2.032 918 K HA -0.229 4.091 4.320 0.001 0.000 0.209 918 K C 2.050 178.647 176.600 -0.005 0.000 1.048 918 K CA 1.452 57.747 56.287 0.014 0.000 0.927 918 K CB -0.616 31.884 32.500 -0.001 0.000 0.712 918 K HN 0.367 nan 8.250 nan 0.000 0.441 919 Q N 0.405 120.193 119.800 -0.020 0.000 2.181 919 Q HA -0.085 4.255 4.340 0.001 0.000 0.205 919 Q C 2.130 178.112 176.000 -0.029 0.000 0.980 919 Q CA 0.955 56.742 55.803 -0.027 0.000 0.862 919 Q CB 0.001 28.713 28.738 -0.044 0.000 0.905 919 Q HN 0.321 nan 8.270 nan 0.000 0.429 920 I N -0.515 120.025 120.570 -0.050 0.000 2.315 920 I HA -0.230 3.940 4.170 0.001 0.000 0.248 920 I C 2.081 178.203 176.117 0.008 0.000 1.117 920 I CA 0.683 61.956 61.300 -0.046 0.000 1.404 920 I CB -0.248 37.666 38.000 -0.143 0.000 1.071 920 I HN 0.091 nan 8.210 nan 0.000 0.419 921 V N 0.460 120.367 119.914 -0.012 0.000 2.255 921 V HA -0.303 3.817 4.120 0.001 0.000 0.247 921 V C 2.499 178.635 176.094 0.071 0.000 1.051 921 V CA 1.753 64.038 62.300 -0.025 0.000 1.018 921 V CB -0.683 31.073 31.823 -0.111 0.000 0.641 921 V HN 0.459 nan 8.190 nan 0.000 0.445 922 Q N -0.731 119.101 119.800 0.052 0.000 2.291 922 Q HA -0.098 4.243 4.340 0.001 0.000 0.206 922 Q C 2.114 178.156 176.000 0.069 0.000 0.976 922 Q CA 1.291 57.135 55.803 0.068 0.000 0.875 922 Q CB -0.192 28.570 28.738 0.040 0.000 0.927 922 Q HN 0.587 nan 8.270 nan 0.000 0.450 923 L N -0.530 120.729 121.223 0.059 0.000 2.240 923 L HA -0.055 4.286 4.340 0.001 0.000 0.211 923 L C 2.030 178.950 176.870 0.084 0.000 1.106 923 L CA 0.462 55.332 54.840 0.051 0.000 0.793 923 L CB -0.070 42.003 42.059 0.024 0.000 0.927 923 L HN 0.177 nan 8.230 nan 0.000 0.446 924 I N -1.274 119.381 120.570 0.142 0.000 2.585 924 I HA -0.140 4.030 4.170 0.001 0.000 0.254 924 I C 2.404 178.639 176.117 0.198 0.000 1.129 924 I CA 0.499 61.919 61.300 0.200 0.000 1.455 924 I CB -0.169 38.020 38.000 0.314 0.000 1.111 924 I HN 0.165 nan 8.210 nan 0.000 0.433 925 E N 1.497 121.833 120.200 0.226 0.000 2.051 925 E HA -0.250 4.100 4.350 0.001 0.000 0.192 925 E C 2.087 178.738 176.600 0.084 0.000 0.991 925 E CA 1.314 57.815 56.400 0.168 0.000 0.799 925 E CB -0.064 29.758 29.700 0.203 0.000 0.748 925 E HN 0.333 nan 8.360 nan 0.000 0.449 926 K N 0.691 121.136 120.400 0.075 0.000 2.059 926 K HA -0.212 4.109 4.320 0.001 0.000 0.212 926 K C 2.280 178.903 176.600 0.037 0.000 1.050 926 K CA 1.673 57.987 56.287 0.045 0.000 0.927 926 K CB -0.038 32.484 32.500 0.036 0.000 0.714 926 K HN 0.116 nan 8.250 nan 0.000 0.447 927 Q N -0.089 119.741 119.800 0.050 0.000 2.084 927 Q HA -0.101 4.239 4.340 0.001 0.000 0.202 927 Q C 1.363 177.383 176.000 0.033 0.000 0.978 927 Q CA 1.100 56.928 55.803 0.041 0.000 0.844 927 Q CB -0.028 28.745 28.738 0.058 0.000 0.898 927 Q HN 0.403 nan 8.270 nan 0.000 0.426 928 I N 1.191 121.780 120.570 0.032 0.000 3.496 928 I HA -0.053 4.117 4.170 0.001 0.000 0.301 928 I C 0.112 176.222 176.117 -0.013 0.000 1.217 928 I CA 0.023 61.320 61.300 -0.005 0.000 1.258 928 I CB -0.273 37.692 38.000 -0.059 0.000 1.047 928 I HN -0.059 nan 8.210 nan 0.000 0.502 929 S N 0.000 115.701 115.700 0.001 0.000 2.498 929 S HA 0.000 4.470 4.470 0.001 0.000 0.327 929 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 929 S CB 0.000 63.201 63.200 0.001 0.000 0.593 929 S HN 0.000 nan 8.310 nan 0.000 0.517