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 1vs0_1_A DATA FIRST_RESID 453 DATA SEQUENCE FEFDNLAPXL ATHGTVAGLK ASQWAFEGXW DGYRLLVEAD HGAVRLRSRS DATA SEQUENCE GRDVTAEYPQ LRALAEDLAD HHVVLDGEAV VLDSSGVPSF SQXQNRGRDT DATA SEQUENCE RVEFWAFDLL YLDGRALLGT RYQDRRKLLE TLANATSLTV PELLPGDGAQ DATA SEQUENCE AFACSRKHGW EGVIAKRRDS RYQPGRRCAS WVKDKHWNTQ EVVIGGWRAX DATA SEQUENCE XXXXXXXVGS LLXGIPGPGG LQFAGRVGTG LSERELANLK EXLAPLHTDE DATA SEQUENCE SPFDVPLPAR DAKGITYVKP ALVAEVRYSE WTPEGRLRQS SWRGLRPDKK DATA SEQUENCE PSEVVRE 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 453 F HA 0.000 nan 4.527 nan 0.000 0.279 453 F C 0.000 175.807 175.800 0.012 0.000 0.967 453 F CA 0.000 58.025 58.000 0.042 0.000 1.383 453 F CB 0.000 39.039 39.000 0.065 0.000 1.145 454 E N 5.205 125.208 120.200 -0.328 0.000 2.102 454 E HA 0.133 4.483 4.350 -0.000 0.000 0.263 454 E C 0.445 176.876 176.600 -0.282 0.000 0.894 454 E CA -0.380 55.914 56.400 -0.176 0.000 0.746 454 E CB 1.114 30.745 29.700 -0.115 0.000 1.129 454 E HN 0.677 nan 8.360 nan 0.000 0.416 455 F N 3.888 123.693 119.950 -0.242 0.000 2.161 455 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 455 F C 1.043 176.771 175.800 -0.119 0.000 1.089 455 F CA 1.975 59.877 58.000 -0.163 0.000 1.282 455 F CB 0.305 39.304 39.000 -0.002 0.000 1.010 455 F HN 0.401 nan 8.300 nan 0.000 0.485 456 D N -1.140 119.180 120.400 -0.133 0.000 2.352 456 D HA -0.064 4.576 4.640 -0.000 0.000 0.232 456 D C 1.195 177.372 176.300 -0.205 0.000 1.055 456 D CA 0.296 54.161 54.000 -0.224 0.000 0.891 456 D CB -0.488 40.264 40.800 -0.080 0.000 0.897 456 D HN 0.234 nan 8.370 nan 0.000 0.529 457 N N 0.077 118.646 118.700 -0.218 0.000 2.392 457 N HA 0.098 4.838 4.740 -0.000 0.000 0.177 457 N C 0.118 175.506 175.510 -0.204 0.000 1.066 457 N CA 0.087 53.025 53.050 -0.186 0.000 0.895 457 N CB 0.393 38.781 38.487 -0.165 0.000 0.988 457 N HN 0.282 nan 8.380 nan 0.000 0.457 458 L N 1.058 122.109 121.223 -0.286 0.000 2.367 458 L HA 0.400 4.740 4.340 -0.000 0.000 0.275 458 L C 0.312 177.089 176.870 -0.154 0.000 1.129 458 L CA -0.461 54.250 54.840 -0.216 0.000 0.839 458 L CB 0.845 42.758 42.059 -0.244 0.000 1.133 458 L HN -0.035 nan 8.230 nan 0.000 0.453 459 A N 5.131 127.922 122.820 -0.048 0.000 2.413 459 A HA 0.848 5.167 4.320 -0.000 0.000 0.307 459 A C -2.562 175.078 177.584 0.093 0.000 1.087 459 A CA -1.729 50.304 52.037 -0.006 0.000 0.750 459 A CB 1.344 20.331 19.000 -0.021 0.000 1.296 459 A HN 0.419 nan 8.150 nan 0.000 0.423 463 A N 0.567 123.517 122.820 0.217 0.000 2.293 463 A HA 0.803 5.123 4.320 -0.000 0.000 0.302 463 A C -0.174 177.491 177.584 0.135 0.000 1.119 463 A CA -0.267 51.922 52.037 0.254 0.000 0.823 463 A CB 0.960 20.106 19.000 0.245 0.000 1.097 463 A HN 0.569 nan 8.150 nan 0.000 0.491 464 T N 1.464 116.093 114.554 0.125 0.000 2.806 464 T HA 0.309 4.659 4.350 -0.000 0.000 0.290 464 T C 0.047 174.803 174.700 0.093 0.000 0.966 464 T CA 0.207 62.365 62.100 0.097 0.000 1.060 464 T CB 0.135 69.053 68.868 0.082 0.000 0.927 464 T HN 0.719 nan 8.240 nan 0.000 0.485 465 H N 1.517 120.595 119.070 0.013 0.000 2.929 465 H HA 0.490 5.046 4.556 -0.000 0.000 0.317 465 H C 0.541 175.861 175.328 -0.013 0.000 1.031 465 H CA 1.162 57.211 56.048 0.001 0.000 1.466 465 H CB -0.037 29.736 29.762 0.020 0.000 1.482 465 H HN 0.838 nan 8.280 nan 0.000 0.561 466 G N 2.487 111.036 108.800 -0.417 0.000 2.428 466 G HA2 0.348 4.308 3.960 -0.000 0.000 0.305 466 G HA3 0.348 4.308 3.960 -0.000 0.000 0.305 466 G C -1.082 173.611 174.900 -0.346 0.000 1.260 466 G CA -0.383 44.548 45.100 -0.282 0.000 0.853 466 G HN 0.816 nan 8.290 nan 0.000 0.480 467 T N -1.757 112.627 114.554 -0.282 0.000 2.856 467 T HA 0.575 4.925 4.350 -0.000 0.000 0.283 467 T C 0.906 175.355 174.700 -0.418 0.000 1.008 467 T CA 0.112 62.013 62.100 -0.332 0.000 0.997 467 T CB 1.625 70.368 68.868 -0.207 0.000 0.992 467 T HN 1.675 nan 8.240 nan 0.000 0.454 468 V N -0.614 118.964 119.914 -0.559 0.000 3.621 468 V HA 0.621 4.741 4.120 -0.000 0.000 0.263 468 V C 1.197 176.995 176.094 -0.494 0.000 1.272 468 V CA 0.198 62.163 62.300 -0.560 0.000 1.080 468 V CB -0.967 30.479 31.823 -0.629 0.000 0.816 468 V HN 1.153 nan 8.190 nan 0.000 0.451 469 A N 1.039 123.596 122.820 -0.437 0.000 2.520 469 A HA 0.505 4.825 4.320 -0.000 0.000 0.245 469 A C 1.643 179.101 177.584 -0.209 0.000 1.072 469 A CA 0.933 52.805 52.037 -0.274 0.000 0.761 469 A CB -0.633 18.268 19.000 -0.165 0.000 1.004 469 A HN 1.977 nan 8.150 nan 0.000 0.499 470 G N 1.158 109.862 108.800 -0.160 0.000 2.234 470 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.235 470 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.235 470 G C 0.225 175.065 174.900 -0.100 0.000 0.997 470 G CA 0.180 45.216 45.100 -0.107 0.000 0.623 470 G HN 0.825 nan 8.290 nan 0.000 0.514 471 L N 0.975 122.098 121.223 -0.168 0.000 2.426 471 L HA 0.389 4.729 4.340 -0.000 0.000 0.271 471 L C 0.725 177.691 176.870 0.161 0.000 1.169 471 L CA -0.013 54.749 54.840 -0.130 0.000 0.836 471 L CB 0.660 42.456 42.059 -0.438 0.000 1.112 471 L HN 0.033 nan 8.230 nan 0.000 0.465 472 K N 1.588 122.154 120.400 0.277 0.000 2.185 472 K HA 0.344 4.664 4.320 -0.000 0.000 0.269 472 K C 0.655 177.466 176.600 0.353 0.000 0.987 472 K CA -0.384 56.076 56.287 0.288 0.000 0.865 472 K CB 1.902 34.520 32.500 0.197 0.000 1.090 472 K HN 0.722 nan 8.250 nan 0.000 0.450 473 A N 2.012 125.031 122.820 0.332 0.000 2.032 473 A HA -0.200 4.119 4.320 -0.000 0.000 0.221 473 A C 1.987 179.628 177.584 0.096 0.000 1.165 473 A CA 2.322 54.498 52.037 0.231 0.000 0.645 473 A CB -0.530 18.614 19.000 0.241 0.000 0.807 473 A HN 0.791 nan 8.150 nan 0.000 0.453 474 S N -1.717 114.044 115.700 0.102 0.000 2.453 474 S HA -0.094 4.375 4.470 -0.000 0.000 0.231 474 S C 1.653 176.252 174.600 -0.001 0.000 1.005 474 S CA 1.373 59.602 58.200 0.048 0.000 0.949 474 S CB -0.086 63.144 63.200 0.051 0.000 0.774 474 S HN 0.580 nan 8.310 nan 0.000 0.510 475 Q N -0.956 118.850 119.800 0.009 0.000 2.316 475 Q HA 0.385 4.725 4.340 -0.000 0.000 0.235 475 Q C -0.988 174.747 176.000 -0.442 0.000 0.863 475 Q CA 0.132 55.829 55.803 -0.177 0.000 0.939 475 Q CB 0.647 29.307 28.738 -0.131 0.000 1.108 475 Q HN 0.670 nan 8.270 nan 0.000 0.522 476 W N -0.282 120.842 121.300 -0.294 0.000 2.883 476 W HA 0.760 5.420 4.660 -0.000 0.000 0.335 476 W C -0.874 175.122 176.519 -0.870 0.000 1.083 476 W CA -1.070 55.931 57.345 -0.574 0.000 1.233 476 W CB 1.273 30.352 29.460 -0.635 0.000 1.412 476 W HN -0.188 nan 8.180 nan 0.000 0.490 477 A N 2.538 124.996 122.820 -0.604 0.000 2.312 477 A HA 0.874 5.194 4.320 -0.000 0.000 0.326 477 A C -1.672 175.523 177.584 -0.647 0.000 1.172 477 A CA -0.489 51.232 52.037 -0.526 0.000 0.821 477 A CB 0.365 19.181 19.000 -0.308 0.000 1.166 477 A HN 0.450 nan 8.150 nan 0.000 0.493 478 F N 1.159 121.104 119.950 -0.007 0.000 2.403 478 F HA 0.396 4.923 4.527 -0.000 0.000 0.355 478 F C 0.460 176.251 175.800 -0.016 0.000 1.119 478 F CA -0.267 57.712 58.000 -0.035 0.000 1.007 478 F CB 1.648 40.647 39.000 -0.002 0.000 1.194 478 F HN 0.595 nan 8.300 nan 0.000 0.443 479 E N 1.219 121.440 120.200 0.034 0.000 2.202 479 E HA 0.565 4.915 4.350 -0.000 0.000 0.272 479 E C 0.336 176.842 176.600 -0.156 0.000 0.951 479 E CA -0.945 55.425 56.400 -0.050 0.000 0.813 479 E CB 2.080 31.638 29.700 -0.237 0.000 1.151 479 E HN 0.728 nan 8.360 nan 0.000 0.398 483 D N 0.661 121.201 120.400 0.234 0.000 2.249 483 D HA 0.607 5.247 4.640 -0.000 0.000 0.246 483 D C 0.520 176.916 176.300 0.161 0.000 1.114 483 D CA 0.734 54.859 54.000 0.208 0.000 0.854 483 D CB 1.874 42.808 40.800 0.222 0.000 1.132 483 D HN 0.592 nan 8.370 nan 0.000 0.461 484 G N 0.826 109.748 108.800 0.204 0.000 2.364 484 G HA2 0.189 4.149 3.960 -0.000 0.000 0.286 484 G HA3 0.189 4.149 3.960 -0.000 0.000 0.286 484 G C -1.846 173.240 174.900 0.311 0.000 1.241 484 G CA -0.646 44.508 45.100 0.090 0.000 0.887 484 G HN 0.193 nan 8.290 nan 0.000 0.484 485 Y N 0.706 121.076 120.300 0.116 0.000 2.335 485 Y HA 0.733 5.283 4.550 -0.000 0.000 0.339 485 Y C 0.808 176.798 175.900 0.149 0.000 0.987 485 Y CA -1.579 56.604 58.100 0.139 0.000 1.140 485 Y CB 1.520 40.060 38.460 0.133 0.000 1.173 485 Y HN 0.558 nan 8.280 nan 0.000 0.486 486 R N 3.191 123.898 120.500 0.344 0.000 2.537 486 R HA 0.433 4.773 4.340 -0.000 0.000 0.280 486 R C -1.520 174.933 176.300 0.254 0.000 1.058 486 R CA 0.262 56.549 56.100 0.312 0.000 1.057 486 R CB -0.020 30.465 30.300 0.308 0.000 0.973 486 R HN 0.779 nan 8.270 nan 0.000 0.438 487 L N 5.861 127.240 121.223 0.260 0.000 2.464 487 L HA 0.392 4.732 4.340 -0.000 0.000 0.266 487 L C -1.048 175.953 176.870 0.218 0.000 0.965 487 L CA -0.907 54.053 54.840 0.200 0.000 0.833 487 L CB 1.940 44.081 42.059 0.136 0.000 1.296 487 L HN 0.552 nan 8.230 nan 0.000 0.405 488 L N 4.063 125.388 121.223 0.171 0.000 2.289 488 L HA 0.554 4.894 4.340 -0.000 0.000 0.285 488 L C -0.540 176.479 176.870 0.249 0.000 1.049 488 L CA -0.745 54.230 54.840 0.225 0.000 0.804 488 L CB 1.775 43.945 42.059 0.184 0.000 1.195 488 L HN 0.236 nan 8.230 nan 0.000 0.428 489 V N 2.762 122.765 119.914 0.149 0.000 2.444 489 V HA 0.265 4.385 4.120 -0.000 0.000 0.294 489 V C -0.133 175.881 176.094 -0.133 0.000 1.022 489 V CA -0.644 61.615 62.300 -0.069 0.000 0.850 489 V CB 1.766 33.337 31.823 -0.420 0.000 0.992 489 V HN 0.728 nan 8.190 nan 0.000 0.426 490 E N 3.596 123.544 120.200 -0.420 0.000 2.115 490 E HA 0.654 5.004 4.350 -0.000 0.000 0.282 490 E C -0.409 176.018 176.600 -0.288 0.000 0.987 490 E CA -0.569 55.511 56.400 -0.533 0.000 0.797 490 E CB 1.374 30.414 29.700 -1.101 0.000 1.086 490 E HN 0.832 nan 8.360 nan 0.000 0.397 491 A N 4.991 127.717 122.820 -0.157 0.000 2.399 491 A HA 0.195 4.515 4.320 -0.000 0.000 0.327 491 A C -0.788 176.730 177.584 -0.110 0.000 1.367 491 A CA -0.733 51.234 52.037 -0.117 0.000 0.842 491 A CB 0.657 19.614 19.000 -0.071 0.000 1.142 491 A HN 0.594 nan 8.150 nan 0.000 0.495 492 D N 2.087 122.360 120.400 -0.212 0.000 2.485 492 D HA 0.294 4.934 4.640 -0.000 0.000 0.221 492 D C 0.145 176.327 176.300 -0.198 0.000 1.112 492 D CA -0.030 53.737 54.000 -0.389 0.000 0.911 492 D CB -0.501 39.946 40.800 -0.589 0.000 1.019 492 D HN 0.671 nan 8.370 nan 0.000 0.516 493 H N 2.063 121.092 119.070 -0.068 0.000 2.655 493 H HA -0.218 4.338 4.556 -0.000 0.000 0.313 493 H C 1.348 176.643 175.328 -0.056 0.000 1.141 493 H CA 1.045 57.062 56.048 -0.052 0.000 1.138 493 H CB -0.974 28.750 29.762 -0.063 0.000 1.446 493 H HN 0.705 nan 8.280 nan 0.000 0.415 494 G N -2.252 106.559 108.800 0.019 0.000 2.284 494 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 494 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 494 G C 0.447 175.332 174.900 -0.025 0.000 1.009 494 G CA -0.234 44.868 45.100 0.003 0.000 0.625 494 G HN 1.086 nan 8.290 nan 0.000 0.501 495 A N -0.144 122.647 122.820 -0.048 0.000 2.304 495 A HA 0.842 5.162 4.320 -0.000 0.000 0.301 495 A C -0.115 177.412 177.584 -0.095 0.000 1.132 495 A CA 0.188 52.186 52.037 -0.066 0.000 0.819 495 A CB 1.882 20.838 19.000 -0.074 0.000 1.094 495 A HN 1.526 nan 8.150 nan 0.000 0.492 496 V N 3.028 122.893 119.914 -0.082 0.000 2.656 496 V HA 0.702 4.822 4.120 -0.000 0.000 0.307 496 V C -0.595 175.448 176.094 -0.086 0.000 1.051 496 V CA -0.689 61.551 62.300 -0.100 0.000 0.893 496 V CB 1.675 33.450 31.823 -0.080 0.000 0.999 496 V HN 1.001 nan 8.190 nan 0.000 0.426 497 R N 6.025 126.451 120.500 -0.123 0.000 2.686 497 R HA 0.714 5.054 4.340 -0.000 0.000 0.283 497 R C -1.742 174.577 176.300 0.030 0.000 0.978 497 R CA -0.782 55.295 56.100 -0.038 0.000 0.897 497 R CB 2.362 32.625 30.300 -0.062 0.000 1.192 497 R HN 0.595 nan 8.270 nan 0.000 0.457 498 L N 2.355 123.669 121.223 0.152 0.000 2.408 498 L HA 0.623 4.963 4.340 -0.000 0.000 0.268 498 L C -0.344 176.656 176.870 0.216 0.000 0.986 498 L CA -0.904 54.042 54.840 0.176 0.000 0.820 498 L CB 2.395 44.509 42.059 0.090 0.000 1.303 498 L HN 0.404 nan 8.230 nan 0.000 0.411 499 R N 0.925 121.539 120.500 0.190 0.000 2.534 499 R HA 0.494 4.834 4.340 -0.000 0.000 0.301 499 R C -0.268 176.064 176.300 0.054 0.000 0.961 499 R CA -0.509 55.619 56.100 0.047 0.000 0.871 499 R CB 2.422 32.623 30.300 -0.164 0.000 1.170 499 R HN 0.807 nan 8.270 nan 0.000 0.446 500 S N 1.649 117.377 115.700 0.047 0.000 2.634 500 S HA 0.082 4.552 4.470 -0.000 0.000 0.261 500 S C 1.211 175.833 174.600 0.036 0.000 1.271 500 S CA -0.663 57.568 58.200 0.052 0.000 0.985 500 S CB 0.968 64.184 63.200 0.027 0.000 0.968 500 S HN 0.822 nan 8.310 nan 0.000 0.568 501 R N 0.107 120.638 120.500 0.053 0.000 2.189 501 R HA -0.040 4.300 4.340 -0.000 0.000 0.223 501 R C 1.531 177.846 176.300 0.025 0.000 1.092 501 R CA 1.469 57.607 56.100 0.063 0.000 0.989 501 R CB -0.819 29.535 30.300 0.090 0.000 0.876 501 R HN 0.688 nan 8.270 nan 0.000 0.457 502 S N -0.828 114.875 115.700 0.005 0.000 2.577 502 S HA 0.278 4.748 4.470 -0.000 0.000 0.219 502 S C 1.256 175.841 174.600 -0.025 0.000 0.962 502 S CA -0.067 58.127 58.200 -0.009 0.000 0.921 502 S CB 0.646 63.839 63.200 -0.012 0.000 0.789 502 S HN 0.631 nan 8.310 nan 0.000 0.497 503 G N 1.579 110.358 108.800 -0.036 0.000 2.159 503 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.256 503 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.256 503 G C 0.101 174.971 174.900 -0.050 0.000 0.977 503 G CA 0.128 45.188 45.100 -0.066 0.000 0.652 503 G HN 0.749 nan 8.290 nan 0.000 0.531 504 R N 0.752 121.239 120.500 -0.022 0.000 2.594 504 R HA 0.350 4.690 4.340 -0.000 0.000 0.272 504 R C -0.482 175.826 176.300 0.014 0.000 1.074 504 R CA -0.146 55.951 56.100 -0.005 0.000 1.105 504 R CB 0.326 30.627 30.300 0.001 0.000 1.008 504 R HN 0.099 nan 8.270 nan 0.000 0.472 505 D N 4.145 124.560 120.400 0.026 0.000 2.374 505 D HA 0.030 4.670 4.640 -0.000 0.000 0.240 505 D C 0.364 176.706 176.300 0.070 0.000 1.229 505 D CA -0.220 53.814 54.000 0.056 0.000 0.895 505 D CB 1.105 41.936 40.800 0.051 0.000 1.046 505 D HN 0.364 nan 8.370 nan 0.000 0.498 506 V N 1.733 121.710 119.914 0.106 0.000 3.177 506 V HA 0.137 4.257 4.120 -0.000 0.000 0.342 506 V C 1.505 177.703 176.094 0.173 0.000 1.379 506 V CA -0.146 62.237 62.300 0.137 0.000 1.191 506 V CB -0.314 31.633 31.823 0.206 0.000 1.167 506 V HN 0.359 nan 8.190 nan 0.000 0.471 507 T N 1.857 116.487 114.554 0.127 0.000 2.653 507 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 507 T C 1.975 176.732 174.700 0.094 0.000 1.035 507 T CA 2.548 64.714 62.100 0.111 0.000 1.154 507 T CB -0.315 68.595 68.868 0.070 0.000 0.862 507 T HN 0.867 nan 8.240 nan 0.000 0.441 508 A N 0.742 123.591 122.820 0.050 0.000 2.167 508 A HA 0.052 4.372 4.320 -0.000 0.000 0.214 508 A C 2.036 179.597 177.584 -0.039 0.000 1.151 508 A CA 0.886 52.929 52.037 0.010 0.000 0.735 508 A CB -0.345 18.654 19.000 -0.000 0.000 0.802 508 A HN 0.542 nan 8.150 nan 0.000 0.467 509 E N -1.746 118.407 120.200 -0.078 0.000 2.358 509 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 509 E C -0.692 175.552 176.600 -0.595 0.000 1.010 509 E CA 0.519 56.730 56.400 -0.316 0.000 0.856 509 E CB 0.052 29.537 29.700 -0.359 0.000 0.795 509 E HN 0.759 nan 8.360 nan 0.000 0.504 510 Y N -0.457 119.855 120.300 0.019 0.000 2.470 510 Y HA 0.199 4.749 4.550 -0.000 0.000 0.352 510 Y C -1.880 174.018 175.900 -0.004 0.000 0.967 510 Y CA -2.010 56.096 58.100 0.010 0.000 1.121 510 Y CB 0.914 39.380 38.460 0.009 0.000 1.149 510 Y HN 0.040 nan 8.280 nan 0.000 0.641 511 P HA -0.227 nan 4.420 nan 0.000 0.219 511 P C 0.655 177.989 177.300 0.056 0.000 1.146 511 P CA 1.536 64.665 63.100 0.049 0.000 0.808 511 P CB 0.353 32.063 31.700 0.017 0.000 0.779 512 Q N -1.003 118.844 119.800 0.077 0.000 2.369 512 Q HA -0.022 4.318 4.340 -0.000 0.000 0.206 512 Q C 1.677 177.712 176.000 0.057 0.000 0.963 512 Q CA 0.635 56.476 55.803 0.064 0.000 0.894 512 Q CB -0.824 27.958 28.738 0.072 0.000 0.965 512 Q HN 0.151 nan 8.270 nan 0.000 0.475 513 L N 0.702 121.963 121.223 0.062 0.000 2.610 513 L HA 0.061 4.401 4.340 -0.000 0.000 0.232 513 L C 1.992 178.854 176.870 -0.014 0.000 1.149 513 L CA 1.020 55.862 54.840 0.004 0.000 0.872 513 L CB -0.267 41.758 42.059 -0.057 0.000 0.992 513 L HN 0.150 nan 8.230 nan 0.000 0.447 514 R N -0.800 119.704 120.500 0.006 0.000 2.096 514 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 514 R C 2.294 178.594 176.300 -0.001 0.000 1.127 514 R CA 1.246 57.344 56.100 -0.003 0.000 0.968 514 R CB -0.383 29.920 30.300 0.005 0.000 0.861 514 R HN 0.395 nan 8.270 nan 0.000 0.440 515 A N 1.335 124.161 122.820 0.010 0.000 1.933 515 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 515 A C 2.105 179.698 177.584 0.016 0.000 1.175 515 A CA 0.978 53.024 52.037 0.015 0.000 0.628 515 A CB -0.559 18.455 19.000 0.024 0.000 0.814 515 A HN 0.277 nan 8.150 nan 0.000 0.444 516 L N -0.634 120.597 121.223 0.012 0.000 2.012 516 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 516 L C 2.867 179.738 176.870 0.002 0.000 1.073 516 L CA 1.960 56.808 54.840 0.014 0.000 0.748 516 L CB -0.690 41.368 42.059 -0.002 0.000 0.891 516 L HN 0.445 nan 8.230 nan 0.000 0.431 517 A N -1.019 121.788 122.820 -0.021 0.000 1.972 517 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 517 A C 2.092 179.674 177.584 -0.003 0.000 1.169 517 A CA 1.317 53.339 52.037 -0.026 0.000 0.635 517 A CB -0.363 18.607 19.000 -0.051 0.000 0.810 517 A HN 0.462 nan 8.150 nan 0.000 0.446 518 E N -0.093 120.109 120.200 0.003 0.000 2.072 518 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 518 E C 1.660 178.273 176.600 0.022 0.000 0.982 518 E CA 1.328 57.734 56.400 0.011 0.000 0.803 518 E CB -0.349 29.356 29.700 0.008 0.000 0.755 518 E HN 0.692 nan 8.360 nan 0.000 0.453 519 D N 0.401 120.816 120.400 0.026 0.000 2.133 519 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 519 D C 1.362 177.696 176.300 0.057 0.000 0.997 519 D CA 0.841 54.863 54.000 0.037 0.000 0.840 519 D CB -0.027 40.795 40.800 0.037 0.000 0.947 519 D HN 0.083 nan 8.370 nan 0.000 0.452 520 L N 0.098 121.358 121.223 0.062 0.000 2.715 520 L HA 0.311 4.651 4.340 -0.000 0.000 0.238 520 L C 1.813 178.741 176.870 0.097 0.000 1.212 520 L CA -0.043 54.864 54.840 0.111 0.000 1.017 520 L CB -0.009 42.102 42.059 0.086 0.000 1.269 520 L HN 0.047 nan 8.230 nan 0.000 0.452 521 A N -0.786 122.065 122.820 0.052 0.000 2.209 521 A HA -0.137 4.183 4.320 -0.000 0.000 0.212 521 A C 1.641 179.252 177.584 0.045 0.000 1.158 521 A CA 1.030 53.093 52.037 0.043 0.000 0.742 521 A CB -0.210 18.808 19.000 0.032 0.000 0.790 521 A HN 0.313 nan 8.150 nan 0.000 0.472 522 D N -0.548 119.809 120.400 -0.072 0.000 2.317 522 D HA 0.030 4.670 4.640 -0.000 0.000 0.211 522 D C 0.347 176.444 176.300 -0.339 0.000 0.966 522 D CA 0.785 54.629 54.000 -0.259 0.000 0.876 522 D CB 0.018 40.500 40.800 -0.530 0.000 0.927 522 D HN 0.544 nan 8.370 nan 0.000 0.519 523 H N -1.308 117.787 119.070 0.042 0.000 2.797 523 H HA 0.240 4.796 4.556 -0.000 0.000 0.372 523 H C -0.733 174.383 175.328 -0.353 0.000 1.168 523 H CA -0.574 55.419 56.048 -0.092 0.000 1.163 523 H CB 1.275 31.010 29.762 -0.045 0.000 1.778 523 H HN 0.046 nan 8.280 nan 0.000 0.551 524 H N 1.410 120.276 119.070 -0.339 0.000 2.595 524 H HA 0.456 5.012 4.556 -0.000 0.000 0.313 524 H C -0.895 174.424 175.328 -0.016 0.000 1.023 524 H CA -0.837 55.038 56.048 -0.288 0.000 1.218 524 H CB 0.613 30.218 29.762 -0.262 0.000 1.403 524 H HN 0.370 nan 8.280 nan 0.000 0.477 525 V N 2.565 122.581 119.914 0.171 0.000 2.962 525 V HA 0.611 4.731 4.120 -0.000 0.000 0.313 525 V C -1.042 175.084 176.094 0.053 0.000 1.099 525 V CA -0.847 61.496 62.300 0.071 0.000 0.971 525 V CB 1.816 33.640 31.823 0.002 0.000 1.028 525 V HN 0.440 nan 8.190 nan 0.000 0.430 526 V N 4.439 124.386 119.914 0.055 0.000 2.409 526 V HA 0.571 4.691 4.120 -0.000 0.000 0.291 526 V C -0.260 175.896 176.094 0.103 0.000 1.020 526 V CA -0.326 62.030 62.300 0.093 0.000 0.848 526 V CB 1.255 33.227 31.823 0.248 0.000 0.990 526 V HN 0.818 nan 8.190 nan 0.000 0.430 527 L N 3.628 124.922 121.223 0.117 0.000 2.342 527 L HA 0.685 5.025 4.340 -0.000 0.000 0.271 527 L C -0.727 176.267 176.870 0.207 0.000 1.008 527 L CA -0.531 54.400 54.840 0.151 0.000 0.818 527 L CB 2.175 44.360 42.059 0.211 0.000 1.296 527 L HN 0.511 nan 8.230 nan 0.000 0.427 528 D N 0.659 121.153 120.400 0.156 0.000 2.248 528 D HA 0.780 5.420 4.640 -0.000 0.000 0.246 528 D C -0.291 175.808 176.300 -0.336 0.000 1.027 528 D CA 0.046 54.116 54.000 0.116 0.000 0.853 528 D CB 2.252 43.223 40.800 0.285 0.000 1.243 528 D HN 0.677 nan 8.370 nan 0.000 0.462 529 G N 1.686 110.176 108.800 -0.518 0.000 2.341 529 G HA2 0.398 4.358 3.960 -0.000 0.000 0.299 529 G HA3 0.398 4.358 3.960 -0.000 0.000 0.299 529 G C -1.571 173.057 174.900 -0.454 0.000 1.274 529 G CA -0.660 43.666 45.100 -1.290 0.000 0.853 529 G HN 0.396 nan 8.290 nan 0.000 0.493 530 E N -0.339 119.632 120.200 -0.382 0.000 2.218 530 E HA 0.665 5.015 4.350 -0.000 0.000 0.263 530 E C 0.103 176.660 176.600 -0.073 0.000 0.879 530 E CA -0.346 56.079 56.400 0.042 0.000 0.762 530 E CB 1.547 31.432 29.700 0.309 0.000 1.166 530 E HN 0.900 nan 8.360 nan 0.000 0.415 531 A N 3.305 126.172 122.820 0.078 0.000 2.409 531 A HA 0.550 4.870 4.320 -0.000 0.000 0.262 531 A C -0.636 176.832 177.584 -0.193 0.000 1.113 531 A CA -0.325 51.692 52.037 -0.034 0.000 0.790 531 A CB 0.654 19.595 19.000 -0.097 0.000 1.046 531 A HN 0.462 nan 8.150 nan 0.000 0.496 532 V N 3.064 122.787 119.914 -0.319 0.000 2.888 532 V HA 0.489 4.609 4.120 -0.000 0.000 0.309 532 V C -0.941 174.933 176.094 -0.366 0.000 1.114 532 V CA -0.398 61.625 62.300 -0.461 0.000 0.940 532 V CB 2.484 33.746 31.823 -0.935 0.000 1.021 532 V HN 0.727 nan 8.190 nan 0.000 0.426 533 V N 5.942 125.674 119.914 -0.303 0.000 2.483 533 V HA 0.497 4.617 4.120 -0.000 0.000 0.297 533 V C -0.196 175.791 176.094 -0.178 0.000 1.027 533 V CA -0.582 61.595 62.300 -0.205 0.000 0.855 533 V CB 1.614 33.341 31.823 -0.160 0.000 0.995 533 V HN 0.644 nan 8.190 nan 0.000 0.424 534 L N 4.164 125.304 121.223 -0.138 0.000 2.395 534 L HA 0.444 4.784 4.340 -0.000 0.000 0.269 534 L C 0.598 177.459 176.870 -0.015 0.000 1.133 534 L CA -0.544 54.252 54.840 -0.073 0.000 0.812 534 L CB 0.797 42.848 42.059 -0.014 0.000 1.125 534 L HN 0.781 nan 8.230 nan 0.000 0.452 535 D N 0.103 120.517 120.400 0.023 0.000 2.425 535 D HA 0.027 4.667 4.640 -0.000 0.000 0.274 535 D C 0.928 177.259 176.300 0.051 0.000 1.242 535 D CA -0.211 53.812 54.000 0.039 0.000 1.060 535 D CB 0.324 41.160 40.800 0.059 0.000 1.112 535 D HN 0.477 nan 8.370 nan 0.000 0.561 536 S N -2.071 113.660 115.700 0.051 0.000 2.593 536 S HA 0.057 4.527 4.470 -0.000 0.000 0.217 536 S C 1.195 175.832 174.600 0.062 0.000 0.966 536 S CA -0.117 58.112 58.200 0.049 0.000 0.914 536 S CB -0.321 62.902 63.200 0.038 0.000 0.776 536 S HN 0.314 nan 8.310 nan 0.000 0.523 537 S N 0.437 116.185 115.700 0.080 0.000 2.540 537 S HA 0.493 4.963 4.470 -0.000 0.000 0.218 537 S C 1.275 175.952 174.600 0.129 0.000 0.977 537 S CA 0.242 58.498 58.200 0.093 0.000 0.918 537 S CB 0.378 63.637 63.200 0.097 0.000 0.806 537 S HN 0.994 nan 8.310 nan 0.000 0.496 538 G N 1.152 110.034 108.800 0.137 0.000 2.132 538 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.234 538 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.234 538 G C -0.088 174.971 174.900 0.266 0.000 0.989 538 G CA -0.022 45.186 45.100 0.180 0.000 0.676 538 G HN 0.391 nan 8.290 nan 0.000 0.522 539 V N 1.131 121.186 119.914 0.235 0.000 2.459 539 V HA 0.506 4.625 4.120 -0.000 0.000 0.295 539 V C -1.720 174.441 176.094 0.112 0.000 1.029 539 V CA -1.898 60.587 62.300 0.308 0.000 0.874 539 V CB 1.976 34.025 31.823 0.376 0.000 0.985 539 V HN 0.074 nan 8.190 nan 0.000 0.438 540 P HA 0.056 nan 4.420 nan 0.000 0.264 540 P C -0.590 176.708 177.300 -0.003 0.000 1.179 540 P CA 0.531 63.520 63.100 -0.186 0.000 0.763 540 P CB 0.467 31.956 31.700 -0.351 0.000 0.806 541 S N 2.538 118.225 115.700 -0.022 0.000 2.548 541 S HA 0.382 4.852 4.470 -0.000 0.000 0.276 541 S C 0.222 174.862 174.600 0.067 0.000 1.129 541 S CA -0.663 57.574 58.200 0.061 0.000 0.931 541 S CB 0.360 63.590 63.200 0.049 0.000 1.068 541 S HN 0.334 nan 8.310 nan 0.000 0.480 542 F N 4.571 124.530 119.950 0.014 0.000 2.163 542 F HA 0.041 4.568 4.527 -0.000 0.000 0.297 542 F C 2.367 178.176 175.800 0.015 0.000 1.094 542 F CA 2.155 60.169 58.000 0.023 0.000 1.290 542 F CB -0.380 38.657 39.000 0.062 0.000 1.017 542 F HN 0.721 nan 8.300 nan 0.000 0.483 543 S N -0.303 115.421 115.700 0.040 0.000 2.461 543 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 543 S C 1.137 175.658 174.600 -0.131 0.000 1.005 543 S CA -0.063 58.087 58.200 -0.083 0.000 0.942 543 S CB -0.544 62.710 63.200 0.089 0.000 0.776 543 S HN 0.402 nan 8.310 nan 0.000 0.514 547 N N 1.700 120.319 118.700 -0.136 0.000 2.322 547 N HA 0.057 4.797 4.740 -0.000 0.000 0.194 547 N C 0.019 175.490 175.510 -0.066 0.000 1.126 547 N CA 0.039 53.043 53.050 -0.077 0.000 0.845 547 N CB 0.053 38.505 38.487 -0.057 0.000 0.976 547 N HN 0.262 nan 8.380 nan 0.000 0.475 548 R N 1.129 121.579 120.500 -0.084 0.000 2.523 548 R HA 0.056 4.396 4.340 -0.000 0.000 0.281 548 R C 0.310 176.581 176.300 -0.049 0.000 0.969 548 R CA 0.384 56.442 56.100 -0.070 0.000 1.093 548 R CB 0.164 30.413 30.300 -0.085 0.000 0.917 548 R HN 0.045 nan 8.270 nan 0.000 0.408 549 G N 2.650 111.426 108.800 -0.039 0.000 2.705 549 G HA2 0.222 4.182 3.960 -0.000 0.000 0.299 549 G HA3 0.222 4.182 3.960 -0.000 0.000 0.299 549 G C 0.150 175.031 174.900 -0.031 0.000 1.315 549 G CA -0.744 44.337 45.100 -0.031 0.000 1.045 549 G HN 0.722 nan 8.290 nan 0.000 0.517 550 R N -0.721 119.763 120.500 -0.027 0.000 2.120 550 R HA -0.023 4.317 4.340 -0.000 0.000 0.234 550 R C 0.727 177.016 176.300 -0.018 0.000 1.123 550 R CA 1.385 57.469 56.100 -0.027 0.000 0.975 550 R CB 0.169 30.456 30.300 -0.022 0.000 0.866 550 R HN 0.399 nan 8.270 nan 0.000 0.446 551 D N -0.112 120.280 120.400 -0.013 0.000 2.369 551 D HA -0.018 4.621 4.640 -0.000 0.000 0.211 551 D C 0.364 176.661 176.300 -0.004 0.000 1.077 551 D CA 0.360 54.356 54.000 -0.006 0.000 0.842 551 D CB 0.468 41.265 40.800 -0.004 0.000 0.947 551 D HN 0.187 nan 8.370 nan 0.000 0.509 552 T N -0.752 113.795 114.554 -0.011 0.000 2.919 552 T HA 0.140 4.490 4.350 -0.000 0.000 0.302 552 T C 0.379 175.076 174.700 -0.004 0.000 1.031 552 T CA -0.704 61.388 62.100 -0.013 0.000 1.127 552 T CB 1.705 70.557 68.868 -0.027 0.000 0.952 552 T HN -0.098 nan 8.240 nan 0.000 0.540 553 R N 2.643 123.142 120.500 -0.002 0.000 2.347 553 R HA 0.449 4.789 4.340 -0.000 0.000 0.304 553 R C -1.141 175.157 176.300 -0.003 0.000 1.072 553 R CA -0.536 55.570 56.100 0.009 0.000 0.980 553 R CB 0.345 30.655 30.300 0.016 0.000 0.986 553 R HN 0.612 nan 8.270 nan 0.000 0.448 554 V N 5.283 125.209 119.914 0.020 0.000 2.370 554 V HA 0.227 4.347 4.120 -0.000 0.000 0.283 554 V C -0.168 175.932 176.094 0.011 0.000 1.023 554 V CA -0.599 61.705 62.300 0.006 0.000 0.857 554 V CB 1.509 33.389 31.823 0.095 0.000 0.985 554 V HN 0.833 nan 8.190 nan 0.000 0.443 555 E N 3.422 123.591 120.200 -0.053 0.000 2.248 555 E HA 0.432 4.782 4.350 -0.000 0.000 0.272 555 E C -1.279 175.332 176.600 0.018 0.000 1.008 555 E CA -0.648 55.761 56.400 0.015 0.000 0.856 555 E CB 2.287 32.025 29.700 0.064 0.000 1.120 555 E HN 0.520 nan 8.360 nan 0.000 0.397 556 F N 2.604 122.558 119.950 0.006 0.000 2.375 556 F HA 0.294 4.821 4.527 -0.000 0.000 0.361 556 F C -1.399 174.512 175.800 0.186 0.000 1.117 556 F CA -1.038 56.958 58.000 -0.007 0.000 1.037 556 F CB 0.531 39.503 39.000 -0.048 0.000 1.192 556 F HN 0.392 nan 8.300 nan 0.000 0.452 557 W N 6.494 127.326 121.300 -0.779 0.000 2.311 557 W HA 0.625 5.284 4.660 -0.000 0.000 0.317 557 W C -0.161 175.790 176.519 -0.947 0.000 1.065 557 W CA -1.534 55.386 57.345 -0.708 0.000 1.364 557 W CB 0.616 29.663 29.460 -0.688 0.000 1.233 557 W HN 0.727 nan 8.180 nan 0.000 0.409 558 A N 4.351 126.820 122.820 -0.585 0.000 2.363 558 A HA 0.643 4.963 4.320 -0.000 0.000 0.270 558 A C -0.302 177.188 177.584 -0.156 0.000 1.121 558 A CA -0.234 51.479 52.037 -0.541 0.000 0.800 558 A CB 0.076 18.966 19.000 -0.183 0.000 1.052 558 A HN 0.596 nan 8.150 nan 0.000 0.493 559 F N -1.174 118.790 119.950 0.023 0.000 2.960 559 F HA 0.474 5.001 4.527 -0.000 0.000 0.345 559 F C -0.522 175.354 175.800 0.125 0.000 1.147 559 F CA -0.961 57.092 58.000 0.089 0.000 1.099 559 F CB 0.157 39.242 39.000 0.142 0.000 1.219 559 F HN 0.379 nan 8.300 nan 0.000 0.525 560 D N 0.945 121.508 120.400 0.272 0.000 2.609 560 D HA 0.475 5.115 4.640 -0.000 0.000 0.239 560 D C -1.986 174.373 176.300 0.098 0.000 1.229 560 D CA -0.260 53.891 54.000 0.252 0.000 0.808 560 D CB 3.156 44.241 40.800 0.475 0.000 1.448 560 D HN 0.119 nan 8.370 nan 0.000 0.433 561 L N 2.684 123.929 121.223 0.037 0.000 2.376 561 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 561 L C -0.274 176.574 176.870 -0.038 0.000 0.987 561 L CA -0.273 54.561 54.840 -0.009 0.000 0.828 561 L CB 1.294 43.324 42.059 -0.048 0.000 1.249 561 L HN 0.496 nan 8.230 nan 0.000 0.409 562 L N 4.602 125.809 121.223 -0.026 0.000 2.609 562 L HA 0.321 4.661 4.340 -0.000 0.000 0.230 562 L C -0.792 176.046 176.870 -0.054 0.000 1.087 562 L CA -0.045 54.785 54.840 -0.018 0.000 0.874 562 L CB 0.272 42.356 42.059 0.043 0.000 1.114 562 L HN 0.584 nan 8.230 nan 0.000 0.488 563 Y N 0.503 120.623 120.300 -0.300 0.000 2.436 563 Y HA 0.538 5.088 4.550 -0.000 0.000 0.327 563 Y C -1.856 173.832 175.900 -0.354 0.000 1.138 563 Y CA -1.337 56.458 58.100 -0.509 0.000 1.042 563 Y CB 1.776 39.697 38.460 -0.900 0.000 1.302 563 Y HN -0.162 nan 8.280 nan 0.000 0.439 564 L N 6.620 127.427 121.223 -0.693 0.000 2.446 564 L HA 0.525 4.865 4.340 -0.000 0.000 0.268 564 L C -0.963 175.604 176.870 -0.506 0.000 0.975 564 L CA -0.308 54.270 54.840 -0.436 0.000 0.848 564 L CB 1.264 43.155 42.059 -0.280 0.000 1.225 564 L HN 0.795 nan 8.230 nan 0.000 0.410 565 D N 4.711 124.933 120.400 -0.298 0.000 2.686 565 D HA -0.160 4.480 4.640 -0.000 0.000 0.235 565 D C 1.131 177.308 176.300 -0.204 0.000 1.160 565 D CA 1.788 55.724 54.000 -0.106 0.000 0.645 565 D CB -1.004 39.810 40.800 0.023 0.000 1.039 565 D HN 1.262 nan 8.370 nan 0.000 0.423 566 G N -0.213 108.342 108.800 -0.408 0.000 2.232 566 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.226 566 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.226 566 G C 0.356 174.946 174.900 -0.518 0.000 0.996 566 G CA 0.276 45.214 45.100 -0.271 0.000 0.626 566 G HN 0.703 nan 8.290 nan 0.000 0.509 567 R N 0.919 120.961 120.500 -0.763 0.000 2.295 567 R HA 0.747 5.087 4.340 -0.000 0.000 0.324 567 R C 0.384 176.232 176.300 -0.753 0.000 0.968 567 R CA 0.290 56.055 56.100 -0.558 0.000 0.837 567 R CB 0.981 31.079 30.300 -0.336 0.000 1.133 567 R HN 0.719 nan 8.270 nan 0.000 0.450 568 A N 4.637 127.199 122.820 -0.430 0.000 2.354 568 A HA 0.357 4.677 4.320 -0.000 0.000 0.269 568 A C 0.195 177.702 177.584 -0.127 0.000 1.109 568 A CA -0.582 51.304 52.037 -0.253 0.000 0.800 568 A CB 0.379 19.394 19.000 0.025 0.000 1.045 568 A HN 0.925 nan 8.150 nan 0.000 0.489 569 L N 2.429 123.613 121.223 -0.065 0.000 3.135 569 L HA 0.166 4.506 4.340 -0.000 0.000 0.279 569 L C 1.300 178.213 176.870 0.071 0.000 1.200 569 L CA 0.029 54.855 54.840 -0.023 0.000 1.016 569 L CB -0.055 41.962 42.059 -0.070 0.000 1.391 569 L HN 0.766 nan 8.230 nan 0.000 0.588 570 L N 0.284 121.594 121.223 0.145 0.000 2.079 570 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 570 L C 2.262 179.226 176.870 0.157 0.000 1.081 570 L CA 1.741 56.702 54.840 0.202 0.000 0.752 570 L CB -0.730 41.475 42.059 0.242 0.000 0.896 570 L HN 0.419 nan 8.230 nan 0.000 0.433 571 G N -1.116 107.750 108.800 0.110 0.000 2.920 571 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.208 571 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.208 571 G C 0.497 175.433 174.900 0.061 0.000 1.159 571 G CA -0.025 45.122 45.100 0.077 0.000 0.784 571 G HN 0.188 nan 8.290 nan 0.000 0.535 572 T N 1.000 115.591 114.554 0.063 0.000 2.882 572 T HA 0.438 4.788 4.350 -0.000 0.000 0.287 572 T C 0.468 175.211 174.700 0.072 0.000 0.992 572 T CA -0.650 61.475 62.100 0.042 0.000 1.076 572 T CB 1.290 70.165 68.868 0.011 0.000 0.961 572 T HN 0.491 nan 8.240 nan 0.000 0.490 573 R N 1.861 122.396 120.500 0.060 0.000 2.582 573 R HA 0.226 4.566 4.340 -0.000 0.000 0.271 573 R C 0.903 177.278 176.300 0.125 0.000 1.078 573 R CA -0.624 55.531 56.100 0.091 0.000 1.127 573 R CB 0.230 30.564 30.300 0.057 0.000 1.038 573 R HN 0.720 nan 8.270 nan 0.000 0.500 574 Y N 1.339 121.674 120.300 0.058 0.000 2.102 574 Y HA -0.392 4.158 4.550 -0.000 0.000 0.280 574 Y C 2.504 178.424 175.900 0.034 0.000 1.178 574 Y CA 2.520 60.667 58.100 0.079 0.000 1.146 574 Y CB -0.133 38.372 38.460 0.074 0.000 0.968 574 Y HN 0.838 nan 8.280 nan 0.000 0.504 575 Q N 0.494 120.422 119.800 0.213 0.000 2.133 575 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 575 Q C 1.636 177.619 176.000 -0.028 0.000 0.991 575 Q CA 2.480 58.345 55.803 0.103 0.000 0.867 575 Q CB -0.322 28.463 28.738 0.078 0.000 0.911 575 Q HN 0.566 nan 8.270 nan 0.000 0.417 576 D N -1.088 119.295 120.400 -0.028 0.000 2.162 576 D HA -0.042 4.598 4.640 -0.000 0.000 0.203 576 D C 1.869 178.118 176.300 -0.084 0.000 0.967 576 D CA 0.688 54.660 54.000 -0.046 0.000 0.840 576 D CB -0.092 40.693 40.800 -0.025 0.000 0.972 576 D HN 0.301 nan 8.370 nan 0.000 0.482 577 R N 0.583 121.019 120.500 -0.107 0.000 2.081 577 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 577 R C 2.272 178.461 176.300 -0.185 0.000 1.131 577 R CA 0.851 56.875 56.100 -0.126 0.000 0.960 577 R CB -0.119 30.121 30.300 -0.099 0.000 0.856 577 R HN 0.004 nan 8.270 nan 0.000 0.436 578 R N 1.778 122.089 120.500 -0.314 0.000 2.081 578 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 578 R C 1.992 178.205 176.300 -0.146 0.000 1.131 578 R CA 1.702 57.617 56.100 -0.308 0.000 0.960 578 R CB -0.214 29.801 30.300 -0.475 0.000 0.856 578 R HN 0.027 nan 8.270 nan 0.000 0.436 579 K N -0.146 120.187 120.400 -0.111 0.000 2.097 579 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 579 K C 1.849 178.407 176.600 -0.070 0.000 1.049 579 K CA 1.502 57.748 56.287 -0.067 0.000 0.933 579 K CB -0.065 32.405 32.500 -0.050 0.000 0.717 579 K HN 0.235 nan 8.250 nan 0.000 0.442 580 L N 0.352 121.523 121.223 -0.087 0.000 2.095 580 L HA -0.137 4.203 4.340 -0.000 0.000 0.204 580 L C 2.335 179.148 176.870 -0.095 0.000 1.080 580 L CA 0.266 55.051 54.840 -0.092 0.000 0.759 580 L CB -0.421 41.575 42.059 -0.105 0.000 0.914 580 L HN 0.198 nan 8.230 nan 0.000 0.439 581 L N 0.207 121.376 121.223 -0.091 0.000 2.043 581 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 581 L C 2.629 179.462 176.870 -0.061 0.000 1.075 581 L CA 1.865 56.662 54.840 -0.072 0.000 0.752 581 L CB -0.572 41.452 42.059 -0.059 0.000 0.891 581 L HN 0.256 nan 8.230 nan 0.000 0.432 582 E N -1.241 118.925 120.200 -0.056 0.000 2.110 582 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 582 E C 2.054 178.628 176.600 -0.043 0.000 0.988 582 E CA 1.729 58.105 56.400 -0.040 0.000 0.804 582 E CB -0.605 29.078 29.700 -0.030 0.000 0.745 582 E HN 0.546 nan 8.360 nan 0.000 0.458 583 T N 2.391 116.914 114.554 -0.053 0.000 2.720 583 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 583 T C 2.080 176.741 174.700 -0.065 0.000 1.037 583 T CA 0.811 62.879 62.100 -0.053 0.000 1.144 583 T CB -0.243 68.589 68.868 -0.061 0.000 0.864 583 T HN 0.092 nan 8.240 nan 0.000 0.444 584 L N 0.514 121.679 121.223 -0.096 0.000 2.046 584 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 584 L C 3.017 179.853 176.870 -0.057 0.000 1.077 584 L CA 1.371 56.141 54.840 -0.116 0.000 0.747 584 L CB -0.680 41.297 42.059 -0.137 0.000 0.896 584 L HN 0.276 nan 8.230 nan 0.000 0.432 585 A N 0.177 122.970 122.820 -0.045 0.000 1.933 585 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 585 A C 1.883 179.455 177.584 -0.021 0.000 1.175 585 A CA 2.166 54.184 52.037 -0.030 0.000 0.628 585 A CB -0.750 18.229 19.000 -0.036 0.000 0.814 585 A HN 0.557 nan 8.150 nan 0.000 0.444 586 N N -0.581 118.106 118.700 -0.021 0.000 2.409 586 N HA 0.153 4.893 4.740 -0.000 0.000 0.179 586 N C 1.444 176.953 175.510 -0.001 0.000 1.032 586 N CA 0.701 53.745 53.050 -0.011 0.000 0.898 586 N CB -0.040 38.441 38.487 -0.011 0.000 0.971 586 N HN 0.490 nan 8.380 nan 0.000 0.441 587 A N 0.054 122.875 122.820 0.002 0.000 2.252 587 A HA 0.150 4.470 4.320 -0.000 0.000 0.213 587 A C 1.086 178.693 177.584 0.038 0.000 1.188 587 A CA 0.469 52.520 52.037 0.024 0.000 0.863 587 A CB 0.067 19.090 19.000 0.038 0.000 0.893 587 A HN 0.300 nan 8.150 nan 0.000 0.495 588 T N -4.107 110.463 114.554 0.027 0.000 2.669 588 T HA 0.425 4.775 4.350 -0.000 0.000 0.283 588 T C 0.596 175.310 174.700 0.024 0.000 1.019 588 T CA 0.401 62.524 62.100 0.038 0.000 1.039 588 T CB 1.006 69.905 68.868 0.053 0.000 1.374 588 T HN 0.416 nan 8.240 nan 0.000 0.523 589 S N -0.313 115.405 115.700 0.030 0.000 2.597 589 S HA 0.253 4.723 4.470 -0.000 0.000 0.224 589 S C 0.507 175.124 174.600 0.029 0.000 0.955 589 S CA -0.568 57.647 58.200 0.025 0.000 0.933 589 S CB -0.834 62.383 63.200 0.029 0.000 0.788 589 S HN 0.684 nan 8.310 nan 0.000 0.488 590 L N 3.540 124.781 121.223 0.031 0.000 2.578 590 L HA 0.209 4.549 4.340 -0.000 0.000 0.279 590 L C -0.147 176.725 176.870 0.004 0.000 1.227 590 L CA 1.027 55.893 54.840 0.043 0.000 0.900 590 L CB 0.096 42.177 42.059 0.037 0.000 1.144 590 L HN 0.189 nan 8.230 nan 0.000 0.496 591 T N 5.315 119.868 114.554 -0.002 0.000 2.729 591 T HA 0.415 4.765 4.350 -0.000 0.000 0.296 591 T C -0.269 174.330 174.700 -0.168 0.000 0.928 591 T CA -0.328 61.709 62.100 -0.106 0.000 1.045 591 T CB 0.490 69.288 68.868 -0.116 0.000 0.902 591 T HN 0.377 nan 8.240 nan 0.000 0.500 592 V N 7.240 127.047 119.914 -0.179 0.000 2.357 592 V HA 0.293 4.413 4.120 -0.000 0.000 0.281 592 V C -2.188 173.796 176.094 -0.183 0.000 1.015 592 V CA -1.952 60.263 62.300 -0.143 0.000 0.827 592 V CB 1.068 32.853 31.823 -0.062 0.000 1.018 592 V HN 0.694 nan 8.190 nan 0.000 0.432 593 P HA 0.136 nan 4.420 nan 0.000 0.266 593 P C 0.148 177.446 177.300 -0.003 0.000 1.195 593 P CA -0.029 62.922 63.100 -0.249 0.000 0.768 593 P CB 0.654 32.166 31.700 -0.312 0.000 0.838 594 E N 1.211 121.428 120.200 0.028 0.000 2.415 594 E HA 0.066 4.416 4.350 -0.000 0.000 0.262 594 E C 0.082 176.784 176.600 0.171 0.000 1.038 594 E CA -0.307 56.148 56.400 0.090 0.000 0.921 594 E CB 0.338 30.088 29.700 0.083 0.000 0.950 594 E HN 0.359 nan 8.360 nan 0.000 0.438 595 L N 3.163 124.479 121.223 0.156 0.000 2.467 595 L HA 0.058 4.398 4.340 -0.000 0.000 0.270 595 L C 0.150 177.148 176.870 0.215 0.000 1.205 595 L CA -0.059 54.892 54.840 0.185 0.000 0.828 595 L CB 0.102 42.253 42.059 0.154 0.000 1.101 595 L HN 0.350 nan 8.230 nan 0.000 0.479 596 L N 4.257 125.638 121.223 0.264 0.000 2.326 596 L HA 0.343 4.683 4.340 -0.000 0.000 0.278 596 L C -1.869 175.145 176.870 0.240 0.000 1.092 596 L CA -1.759 53.238 54.840 0.261 0.000 0.810 596 L CB 0.744 42.974 42.059 0.284 0.000 1.153 596 L HN 0.415 nan 8.230 nan 0.000 0.439 597 P HA 0.349 nan 4.420 nan 0.000 0.277 597 P C 0.098 177.473 177.300 0.126 0.000 1.240 597 P CA 0.217 63.401 63.100 0.140 0.000 0.798 597 P CB 1.464 33.217 31.700 0.089 0.000 0.979 598 G N 1.581 110.461 108.800 0.134 0.000 2.610 598 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.304 598 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.304 598 G C -0.976 174.005 174.900 0.135 0.000 1.309 598 G CA -0.566 44.588 45.100 0.089 0.000 0.906 598 G HN 0.527 nan 8.290 nan 0.000 0.521 599 D N -0.277 120.149 120.400 0.043 0.000 2.478 599 D HA 0.500 5.140 4.640 -0.000 0.000 0.269 599 D C 1.924 178.007 176.300 -0.362 0.000 1.232 599 D CA 0.625 54.645 54.000 0.033 0.000 1.059 599 D CB -0.056 40.765 40.800 0.035 0.000 1.104 599 D HN 0.837 nan 8.370 nan 0.000 0.566 600 G N 0.093 108.615 108.800 -0.464 0.000 2.553 600 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 600 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 600 G C 1.393 175.971 174.900 -0.538 0.000 1.195 600 G CA 1.977 46.590 45.100 -0.812 0.000 0.779 600 G HN 0.505 nan 8.290 nan 0.000 0.577 601 A N 0.163 122.823 122.820 -0.266 0.000 1.902 601 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 601 A C 2.419 179.957 177.584 -0.077 0.000 1.181 601 A CA 2.246 54.217 52.037 -0.110 0.000 0.623 601 A CB -0.431 18.528 19.000 -0.069 0.000 0.818 601 A HN 0.433 nan 8.150 nan 0.000 0.443 602 Q N -0.216 119.514 119.800 -0.116 0.000 2.119 602 Q HA 0.112 4.452 4.340 -0.000 0.000 0.201 602 Q C 2.267 178.224 176.000 -0.073 0.000 0.972 602 Q CA 1.567 57.324 55.803 -0.076 0.000 0.847 602 Q CB -0.541 28.165 28.738 -0.054 0.000 0.903 602 Q HN 0.641 nan 8.270 nan 0.000 0.433 603 A N 0.167 122.887 122.820 -0.167 0.000 1.902 603 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 603 A C 1.948 179.556 177.584 0.039 0.000 1.181 603 A CA 1.000 52.967 52.037 -0.117 0.000 0.623 603 A CB -0.929 17.824 19.000 -0.412 0.000 0.818 603 A HN 0.456 nan 8.150 nan 0.000 0.443 604 F N 0.398 120.221 119.950 -0.211 0.000 2.126 604 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 604 F C 2.691 178.521 175.800 0.050 0.000 1.096 604 F CA 0.846 58.799 58.000 -0.077 0.000 1.255 604 F CB 0.010 38.917 39.000 -0.155 0.000 0.997 604 F HN 0.324 nan 8.300 nan 0.000 0.479 605 A N -1.154 121.680 122.820 0.023 0.000 1.898 605 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 605 A C 2.212 179.724 177.584 -0.120 0.000 1.181 605 A CA 1.517 53.487 52.037 -0.112 0.000 0.620 605 A CB -1.648 17.292 19.000 -0.100 0.000 0.819 605 A HN 0.620 nan 8.150 nan 0.000 0.442 606 C N -0.763 118.502 119.300 -0.058 0.000 2.425 606 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 606 C C 3.184 178.146 174.990 -0.047 0.000 1.280 606 C CA 1.611 60.574 59.018 -0.092 0.000 1.744 606 C CB -1.152 26.583 27.740 -0.009 0.000 1.989 606 C HN 0.640 nan 8.230 nan 0.000 0.491 607 S N -0.142 115.643 115.700 0.142 0.000 2.356 607 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 607 S C 2.260 176.940 174.600 0.133 0.000 1.032 607 S CA 1.761 60.153 58.200 0.319 0.000 1.005 607 S CB -0.640 62.856 63.200 0.493 0.000 0.867 607 S HN 0.745 nan 8.310 nan 0.000 0.449 608 R N 0.706 121.119 120.500 -0.145 0.000 2.096 608 R HA -0.081 4.259 4.340 -0.000 0.000 0.240 608 R C 2.532 178.656 176.300 -0.294 0.000 1.139 608 R CA 1.706 57.498 56.100 -0.513 0.000 0.952 608 R CB -0.286 29.529 30.300 -0.807 0.000 0.854 608 R HN 0.358 nan 8.270 nan 0.000 0.436 609 K N -0.660 119.565 120.400 -0.292 0.000 2.211 609 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 609 K C 1.429 177.805 176.600 -0.374 0.000 1.050 609 K CA 1.460 57.558 56.287 -0.315 0.000 0.945 609 K CB -0.025 32.270 32.500 -0.342 0.000 0.732 609 K HN 0.446 nan 8.250 nan 0.000 0.451 610 H N -1.395 117.432 119.070 -0.405 0.000 2.559 610 H HA 0.031 4.587 4.556 -0.000 0.000 0.273 610 H C 1.084 176.181 175.328 -0.385 0.000 1.000 610 H CA 0.593 56.269 56.048 -0.620 0.000 1.195 610 H CB 0.379 29.198 29.762 -1.570 0.000 1.368 610 H HN 0.505 nan 8.280 nan 0.000 0.592 611 G N -0.674 108.085 108.800 -0.069 0.000 2.143 611 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.249 611 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.249 611 G C -0.196 174.912 174.900 0.346 0.000 0.981 611 G CA -0.004 45.160 45.100 0.107 0.000 0.665 611 G HN 0.176 nan 8.290 nan 0.000 0.528 612 W N 0.426 121.878 121.300 0.252 0.000 2.215 612 W HA 0.551 5.211 4.660 -0.000 0.000 0.342 612 W C 1.250 177.938 176.519 0.283 0.000 1.237 612 W CA -0.611 56.918 57.345 0.306 0.000 1.283 612 W CB 0.426 30.100 29.460 0.356 0.000 1.131 612 W HN 0.253 nan 8.180 nan 0.000 0.606 613 E N 0.323 120.792 120.200 0.448 0.000 2.208 613 E HA 0.130 4.480 4.350 -0.000 0.000 0.193 613 E C 0.836 177.507 176.600 0.119 0.000 0.988 613 E CA 1.247 57.819 56.400 0.286 0.000 0.828 613 E CB 0.129 29.930 29.700 0.167 0.000 0.763 613 E HN 0.590 nan 8.360 nan 0.000 0.478 614 G N -1.112 107.695 108.800 0.012 0.000 2.360 614 G HA2 0.273 4.233 3.960 -0.000 0.000 0.276 614 G HA3 0.273 4.233 3.960 -0.000 0.000 0.276 614 G C -1.670 173.200 174.900 -0.050 0.000 1.256 614 G CA -0.344 44.610 45.100 -0.244 0.000 0.890 614 G HN 0.014 nan 8.290 nan 0.000 0.486 615 V N 0.868 120.743 119.914 -0.066 0.000 2.789 615 V HA 0.578 4.698 4.120 -0.000 0.000 0.311 615 V C -0.380 175.579 176.094 -0.223 0.000 1.073 615 V CA -0.680 61.558 62.300 -0.103 0.000 0.921 615 V CB 1.838 33.639 31.823 -0.037 0.000 1.009 615 V HN 0.632 nan 8.190 nan 0.000 0.426 616 I N 3.662 124.062 120.570 -0.283 0.000 2.330 616 I HA 0.600 4.770 4.170 -0.000 0.000 0.289 616 I C 0.410 176.382 176.117 -0.242 0.000 1.001 616 I CA -0.426 60.688 61.300 -0.311 0.000 1.193 616 I CB 1.641 39.359 38.000 -0.470 0.000 1.345 616 I HN 0.682 nan 8.210 nan 0.000 0.461 617 A N 7.670 130.400 122.820 -0.151 0.000 2.289 617 A HA 0.590 4.910 4.320 -0.000 0.000 0.298 617 A C -0.253 177.311 177.584 -0.033 0.000 1.208 617 A CA -0.561 51.436 52.037 -0.068 0.000 0.845 617 A CB 0.468 19.436 19.000 -0.054 0.000 1.125 617 A HN 0.748 nan 8.150 nan 0.000 0.517 618 K N 2.829 123.094 120.400 -0.225 0.000 2.345 618 K HA 0.381 4.701 4.320 -0.000 0.000 0.255 618 K C -0.678 175.611 176.600 -0.519 0.000 0.934 618 K CA -0.766 55.275 56.287 -0.410 0.000 0.801 618 K CB 2.395 34.298 32.500 -0.995 0.000 1.137 618 K HN 0.673 nan 8.250 nan 0.000 0.424 619 R N 2.244 122.387 120.500 -0.595 0.000 2.484 619 R HA 0.018 4.358 4.340 -0.000 0.000 0.293 619 R C 0.880 176.869 176.300 -0.519 0.000 1.023 619 R CA 0.318 55.881 56.100 -0.895 0.000 1.037 619 R CB 0.358 30.144 30.300 -0.857 0.000 0.951 619 R HN 0.576 nan 8.270 nan 0.000 0.418 620 R N 1.347 121.580 120.500 -0.445 0.000 2.193 620 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 620 R C 0.934 177.214 176.300 -0.034 0.000 1.110 620 R CA 1.645 57.660 56.100 -0.142 0.000 0.988 620 R CB -0.003 30.232 30.300 -0.108 0.000 0.871 620 R HN 0.654 nan 8.270 nan 0.000 0.458 621 D N -0.207 120.115 120.400 -0.131 0.000 2.328 621 D HA -0.043 4.597 4.640 -0.000 0.000 0.221 621 D C -0.017 176.265 176.300 -0.031 0.000 1.072 621 D CA -0.159 53.800 54.000 -0.068 0.000 0.850 621 D CB 0.106 40.846 40.800 -0.101 0.000 0.922 621 D HN 0.004 nan 8.370 nan 0.000 0.516 622 S N -0.664 115.031 115.700 -0.008 0.000 2.554 622 S HA 0.524 4.994 4.470 -0.000 0.000 0.278 622 S C 0.286 174.957 174.600 0.118 0.000 1.242 622 S CA -0.988 57.226 58.200 0.023 0.000 1.051 622 S CB 2.049 65.249 63.200 0.001 0.000 0.986 622 S HN 0.044 nan 8.310 nan 0.000 0.502 623 R N 0.349 120.895 120.500 0.076 0.000 2.541 623 R HA 0.321 4.661 4.340 -0.000 0.000 0.263 623 R C -0.993 175.385 176.300 0.130 0.000 1.112 623 R CA -0.656 55.514 56.100 0.117 0.000 1.170 623 R CB 0.505 30.849 30.300 0.073 0.000 1.167 623 R HN 0.770 nan 8.270 nan 0.000 0.582 624 Y N 1.115 121.453 120.300 0.063 0.000 2.341 624 Y HA 0.103 4.653 4.550 -0.000 0.000 0.340 624 Y C -0.502 175.377 175.900 -0.035 0.000 0.997 624 Y CA -0.071 58.045 58.100 0.027 0.000 1.149 624 Y CB 0.960 39.490 38.460 0.117 0.000 1.171 624 Y HN 0.322 nan 8.280 nan 0.000 0.494 625 Q N 8.646 128.229 119.800 -0.363 0.000 2.506 625 Q HA 0.294 4.634 4.340 -0.000 0.000 0.242 625 Q C -2.504 173.337 176.000 -0.266 0.000 1.060 625 Q CA -2.231 53.436 55.803 -0.226 0.000 0.826 625 Q CB 0.998 29.587 28.738 -0.247 0.000 1.169 625 Q HN 0.511 nan 8.270 nan 0.000 0.521 626 P HA -0.041 nan 4.420 nan 0.000 0.265 626 P C 0.843 178.110 177.300 -0.054 0.000 1.193 626 P CA 0.831 63.961 63.100 0.049 0.000 0.765 626 P CB 0.649 32.422 31.700 0.122 0.000 0.823 627 G N 1.977 110.741 108.800 -0.060 0.000 2.189 627 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 627 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 627 G C 0.212 175.055 174.900 -0.094 0.000 0.975 627 G CA -0.089 44.973 45.100 -0.063 0.000 0.644 627 G HN 0.570 nan 8.290 nan 0.000 0.537 628 R N -0.304 120.101 120.500 -0.157 0.000 2.514 628 R HA 0.561 4.901 4.340 -0.000 0.000 0.301 628 R C 0.389 176.574 176.300 -0.192 0.000 0.962 628 R CA -0.886 55.121 56.100 -0.156 0.000 0.882 628 R CB 1.121 31.325 30.300 -0.160 0.000 1.143 628 R HN 0.202 nan 8.270 nan 0.000 0.452 629 R N 2.769 123.197 120.500 -0.120 0.000 2.248 629 R HA 0.241 4.581 4.340 -0.000 0.000 0.328 629 R C -1.093 175.147 176.300 -0.100 0.000 1.067 629 R CA -0.063 55.981 56.100 -0.094 0.000 0.924 629 R CB 0.253 30.531 30.300 -0.036 0.000 1.013 629 R HN 0.598 nan 8.270 nan 0.000 0.454 630 C N 3.007 122.231 119.300 -0.126 0.000 2.561 630 C HA 0.453 4.913 4.460 -0.000 0.000 0.319 630 C C 1.424 176.414 174.990 -0.000 0.000 1.198 630 C CA -0.696 58.257 59.018 -0.109 0.000 1.665 630 C CB 1.605 29.204 27.740 -0.236 0.000 2.258 630 C HN 0.958 nan 8.230 nan 0.000 0.493 631 A N 1.225 124.061 122.820 0.027 0.000 2.168 631 A HA -0.040 4.279 4.320 -0.000 0.000 0.215 631 A C 1.921 179.625 177.584 0.200 0.000 1.152 631 A CA 1.634 53.731 52.037 0.099 0.000 0.716 631 A CB -0.412 18.634 19.000 0.077 0.000 0.794 631 A HN 1.053 nan 8.150 nan 0.000 0.465 632 S N -2.711 113.071 115.700 0.136 0.000 2.603 632 S HA 0.079 4.549 4.470 -0.000 0.000 0.220 632 S C -0.303 174.565 174.600 0.446 0.000 0.967 632 S CA -0.326 57.971 58.200 0.162 0.000 0.920 632 S CB -0.283 62.919 63.200 0.002 0.000 0.773 632 S HN 0.477 nan 8.310 nan 0.000 0.529 633 W N 1.193 122.539 121.300 0.076 0.000 2.619 633 W HA 0.645 5.305 4.660 -0.000 0.000 0.327 633 W C -1.269 175.275 176.519 0.041 0.000 1.027 633 W CA -1.504 55.874 57.345 0.054 0.000 1.233 633 W CB 1.467 30.905 29.460 -0.035 0.000 1.370 633 W HN -0.215 nan 8.180 nan 0.000 0.453 634 V N 4.807 124.825 119.914 0.173 0.000 2.444 634 V HA 0.435 4.555 4.120 -0.000 0.000 0.294 634 V C -0.102 175.923 176.094 -0.115 0.000 1.022 634 V CA -1.292 61.000 62.300 -0.013 0.000 0.850 634 V CB 1.492 33.209 31.823 -0.177 0.000 0.992 634 V HN 0.384 nan 8.190 nan 0.000 0.426 635 K N 2.309 122.640 120.400 -0.114 0.000 2.221 635 K HA 0.817 5.137 4.320 -0.000 0.000 0.258 635 K C -1.504 174.949 176.600 -0.246 0.000 0.944 635 K CA -0.675 55.515 56.287 -0.162 0.000 0.823 635 K CB 2.613 35.063 32.500 -0.083 0.000 1.113 635 K HN 0.495 nan 8.250 nan 0.000 0.431 636 D N 2.487 122.724 120.400 -0.273 0.000 2.890 636 D HA 0.259 4.899 4.640 -0.000 0.000 0.233 636 D C -1.529 174.674 176.300 -0.162 0.000 1.306 636 D CA -0.477 53.324 54.000 -0.332 0.000 0.929 636 D CB 1.568 42.018 40.800 -0.585 0.000 1.512 636 D HN 0.551 nan 8.370 nan 0.000 0.568 637 K N 2.169 122.521 120.400 -0.080 0.000 2.138 637 K HA 0.355 4.675 4.320 -0.000 0.000 0.263 637 K C 0.959 177.525 176.600 -0.056 0.000 0.965 637 K CA -0.639 55.611 56.287 -0.062 0.000 0.868 637 K CB 1.512 34.004 32.500 -0.013 0.000 1.083 637 K HN 0.396 nan 8.250 nan 0.000 0.443 638 H N 0.997 119.982 119.070 -0.141 0.000 2.289 638 H HA -0.153 4.403 4.556 -0.000 0.000 0.296 638 H C -0.256 174.675 175.328 -0.662 0.000 1.091 638 H CA 1.721 57.393 56.048 -0.627 0.000 1.274 638 H CB 0.051 29.287 29.762 -0.878 0.000 1.364 638 H HN 0.483 nan 8.280 nan 0.000 0.490 639 W N 1.037 122.334 121.300 -0.005 0.000 2.478 639 W HA 0.346 5.006 4.660 -0.000 0.000 0.318 639 W C -0.548 175.865 176.519 -0.177 0.000 1.062 639 W CA -0.934 56.343 57.345 -0.113 0.000 1.210 639 W CB 1.040 30.461 29.460 -0.064 0.000 1.325 639 W HN 0.022 nan 8.180 nan 0.000 0.496 640 N N 0.626 119.257 118.700 -0.115 0.000 2.577 640 N HA 0.670 5.410 4.740 -0.000 0.000 0.285 640 N C -1.144 174.283 175.510 -0.138 0.000 1.309 640 N CA -0.881 52.030 53.050 -0.232 0.000 0.798 640 N CB 1.851 40.059 38.487 -0.465 0.000 1.463 640 N HN 0.095 nan 8.380 nan 0.000 0.518 641 T N 0.381 114.999 114.554 0.107 0.000 2.876 641 T HA 0.593 4.943 4.350 -0.000 0.000 0.289 641 T C -1.220 173.673 174.700 0.321 0.000 1.014 641 T CA -0.499 61.727 62.100 0.210 0.000 0.986 641 T CB 1.675 70.597 68.868 0.089 0.000 1.021 641 T HN 0.368 nan 8.240 nan 0.000 0.458 642 Q N 1.316 121.252 119.800 0.227 0.000 2.315 642 Q HA 0.365 4.705 4.340 -0.000 0.000 0.273 642 Q C -1.369 174.652 176.000 0.035 0.000 1.053 642 Q CA -0.519 55.350 55.803 0.111 0.000 0.817 642 Q CB 1.630 30.309 28.738 -0.098 0.000 1.326 642 Q HN 0.630 nan 8.270 nan 0.000 0.423 643 E N 1.441 121.668 120.200 0.044 0.000 2.313 643 E HA 0.511 4.861 4.350 -0.000 0.000 0.276 643 E C -0.591 176.031 176.600 0.036 0.000 1.031 643 E CA -0.516 55.897 56.400 0.021 0.000 0.857 643 E CB 1.323 31.039 29.700 0.026 0.000 1.040 643 E HN 0.496 nan 8.360 nan 0.000 0.408 644 V N -0.487 119.447 119.914 0.033 0.000 3.130 644 V HA 0.601 4.721 4.120 -0.000 0.000 0.310 644 V C -0.562 175.584 176.094 0.087 0.000 1.158 644 V CA -0.984 61.357 62.300 0.069 0.000 1.029 644 V CB 1.860 33.726 31.823 0.073 0.000 1.057 644 V HN 0.333 nan 8.190 nan 0.000 0.436 645 V N 3.475 123.453 119.914 0.106 0.000 2.483 645 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 645 V C -0.094 176.088 176.094 0.146 0.000 1.035 645 V CA -0.587 61.772 62.300 0.100 0.000 0.896 645 V CB 1.554 33.411 31.823 0.057 0.000 0.986 645 V HN 0.719 nan 8.190 nan 0.000 0.447 646 I N 3.836 124.500 120.570 0.157 0.000 2.352 646 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 646 I C 1.289 177.497 176.117 0.152 0.000 1.036 646 I CA 0.318 61.740 61.300 0.204 0.000 1.336 646 I CB 0.702 38.837 38.000 0.225 0.000 1.407 646 I HN 0.784 nan 8.210 nan 0.000 0.497 647 G N 4.076 112.997 108.800 0.202 0.000 2.939 647 G HA2 0.509 4.469 3.960 -0.000 0.000 0.216 647 G HA3 0.509 4.469 3.960 -0.000 0.000 0.216 647 G C 0.533 175.574 174.900 0.235 0.000 1.125 647 G CA 0.432 45.579 45.100 0.079 0.000 0.766 647 G HN 0.885 nan 8.290 nan 0.000 0.541 648 G N -0.988 107.963 108.800 0.252 0.000 2.320 648 G HA2 0.448 4.408 3.960 -0.000 0.000 0.296 648 G HA3 0.448 4.408 3.960 -0.000 0.000 0.296 648 G C -1.564 173.455 174.900 0.198 0.000 1.306 648 G CA -0.402 44.773 45.100 0.125 0.000 0.836 648 G HN 0.503 nan 8.290 nan 0.000 0.517 649 W N -0.452 120.838 121.300 -0.016 0.000 3.040 649 W HA 0.890 5.550 4.660 -0.000 0.000 0.344 649 W C -1.101 175.373 176.519 -0.075 0.000 1.201 649 W CA -1.265 56.060 57.345 -0.035 0.000 1.119 649 W CB 1.638 31.076 29.460 -0.036 0.000 1.478 649 W HN 0.819 nan 8.180 nan 0.000 0.586 650 R N 0.734 121.385 120.500 0.250 0.000 2.771 650 R HA 0.601 4.941 4.340 -0.000 0.000 0.274 650 R C -0.136 176.311 176.300 0.245 0.000 0.987 650 R CA -0.425 55.699 56.100 0.039 0.000 0.908 650 R CB 2.392 32.690 30.300 -0.005 0.000 1.213 650 R HN 0.706 nan 8.270 nan 0.000 0.468 661 G N 1.785 110.619 108.800 0.056 0.000 2.707 661 G HA2 0.588 4.548 3.960 -0.000 0.000 0.198 661 G HA3 0.588 4.548 3.960 -0.000 0.000 0.198 661 G C 0.273 175.175 174.900 0.002 0.000 1.065 661 G CA 0.819 45.930 45.100 0.018 0.000 0.763 661 G HN 1.354 nan 8.290 nan 0.000 0.625 662 S N -1.005 114.720 115.700 0.042 0.000 2.615 662 S HA 0.749 5.219 4.470 -0.000 0.000 0.269 662 S C -2.029 172.617 174.600 0.077 0.000 1.161 662 S CA -0.721 57.495 58.200 0.026 0.000 0.817 662 S CB 1.966 65.194 63.200 0.048 0.000 1.131 662 S HN 0.083 nan 8.310 nan 0.000 0.467 663 L N 0.897 122.151 121.223 0.053 0.000 2.333 663 L HA 0.740 5.080 4.340 -0.000 0.000 0.269 663 L C -0.632 176.350 176.870 0.186 0.000 1.010 663 L CA -0.561 54.349 54.840 0.117 0.000 0.818 663 L CB 1.445 43.510 42.059 0.010 0.000 1.306 663 L HN 0.816 nan 8.230 nan 0.000 0.430 667 I N 1.272 121.961 120.570 0.198 0.000 2.362 667 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 667 I C -2.276 173.905 176.117 0.105 0.000 0.994 667 I CA -2.509 58.874 61.300 0.140 0.000 1.158 667 I CB 1.381 39.466 38.000 0.143 0.000 1.315 667 I HN 0.098 nan 8.210 nan 0.000 0.451 668 P HA 0.132 nan 4.420 nan 0.000 0.263 668 P C 0.206 177.531 177.300 0.042 0.000 1.175 668 P CA 0.406 63.532 63.100 0.043 0.000 0.761 668 P CB 0.609 32.326 31.700 0.028 0.000 0.794 669 G N 2.863 111.686 108.800 0.039 0.000 2.663 669 G HA2 0.524 4.484 3.960 -0.000 0.000 0.299 669 G HA3 0.524 4.484 3.960 -0.000 0.000 0.299 669 G C -3.181 171.734 174.900 0.026 0.000 1.372 669 G CA -1.242 43.877 45.100 0.032 0.000 0.781 669 G HN 0.149 nan 8.290 nan 0.000 0.491 670 P HA 0.266 nan 4.420 nan 0.000 0.256 670 P C 0.935 178.249 177.300 0.024 0.000 1.173 670 P CA 1.950 65.061 63.100 0.017 0.000 0.768 670 P CB 0.652 32.360 31.700 0.014 0.000 0.758 671 G N 2.058 110.868 108.800 0.017 0.000 2.179 671 G HA2 0.059 4.019 3.960 -0.000 0.000 0.260 671 G HA3 0.059 4.019 3.960 -0.000 0.000 0.260 671 G C 0.476 175.388 174.900 0.020 0.000 0.977 671 G CA 0.129 45.240 45.100 0.017 0.000 0.641 671 G HN 1.057 nan 8.290 nan 0.000 0.533 672 G N -1.541 107.272 108.800 0.021 0.000 2.293 672 G HA2 0.321 4.281 3.960 -0.000 0.000 0.282 672 G HA3 0.321 4.281 3.960 -0.000 0.000 0.282 672 G C -0.480 174.442 174.900 0.036 0.000 1.299 672 G CA -0.459 44.647 45.100 0.010 0.000 1.018 672 G HN 1.011 nan 8.290 nan 0.000 0.478 673 L N 0.960 122.191 121.223 0.012 0.000 2.410 673 L HA 0.312 4.652 4.340 -0.000 0.000 0.273 673 L C 0.842 177.893 176.870 0.301 0.000 1.152 673 L CA -0.059 54.831 54.840 0.085 0.000 0.855 673 L CB 0.882 42.860 42.059 -0.134 0.000 1.129 673 L HN 0.536 nan 8.230 nan 0.000 0.463 674 Q N 3.236 123.198 119.800 0.269 0.000 2.314 674 Q HA 0.198 4.538 4.340 -0.000 0.000 0.257 674 Q C -0.541 175.702 176.000 0.404 0.000 0.975 674 Q CA -0.276 55.706 55.803 0.298 0.000 0.933 674 Q CB 1.035 29.876 28.738 0.171 0.000 1.195 674 Q HN 0.412 nan 8.270 nan 0.000 0.426 675 F N 1.803 121.908 119.950 0.258 0.000 2.578 675 F HA 0.101 4.628 4.527 -0.000 0.000 0.381 675 F C 0.579 176.452 175.800 0.122 0.000 1.069 675 F CA -0.024 58.055 58.000 0.132 0.000 1.231 675 F CB 0.629 39.518 39.000 -0.184 0.000 1.086 675 F HN 0.641 nan 8.300 nan 0.000 0.564 676 A N 4.763 127.305 122.820 -0.463 0.000 2.431 676 A HA 0.614 4.934 4.320 -0.000 0.000 0.239 676 A C 0.834 178.032 177.584 -0.643 0.000 1.230 676 A CA 0.450 52.265 52.037 -0.370 0.000 0.928 676 A CB -0.676 18.269 19.000 -0.092 0.000 1.006 676 A HN 1.541 nan 8.150 nan 0.000 0.520 677 G N -0.518 107.471 108.800 -1.352 0.000 2.422 677 G HA2 0.039 3.999 3.960 -0.000 0.000 0.607 677 G HA3 0.039 3.999 3.960 -0.000 0.000 0.607 677 G C -0.853 173.886 174.900 -0.269 0.000 1.270 677 G CA -0.788 43.854 45.100 -0.764 0.000 0.992 677 G HN 0.503 nan 8.290 nan 0.000 0.499 678 R N -1.477 119.012 120.500 -0.019 0.000 2.803 678 R HA 0.770 5.110 4.340 -0.000 0.000 0.276 678 R C -1.102 175.237 176.300 0.064 0.000 0.978 678 R CA -0.835 55.322 56.100 0.094 0.000 0.939 678 R CB 2.583 32.962 30.300 0.133 0.000 1.179 678 R HN 0.941 nan 8.270 nan 0.000 0.472 679 V N 0.518 120.483 119.914 0.085 0.000 2.686 679 V HA 0.725 4.845 4.120 -0.000 0.000 0.306 679 V C -0.216 175.895 176.094 0.027 0.000 1.065 679 V CA 0.000 62.354 62.300 0.090 0.000 0.894 679 V CB 1.685 33.620 31.823 0.187 0.000 1.004 679 V HN 0.996 nan 8.190 nan 0.000 0.424 680 G N 3.327 112.137 108.800 0.016 0.000 4.417 680 G HA2 0.148 4.108 3.960 -0.000 0.000 0.221 680 G HA3 0.148 4.108 3.960 -0.000 0.000 0.221 680 G C 0.158 175.050 174.900 -0.013 0.000 1.003 680 G CA 0.415 45.491 45.100 -0.041 0.000 0.832 680 G HN 0.722 nan 8.290 nan 0.000 0.356 681 T N 0.090 114.660 114.554 0.027 0.000 2.899 681 T HA 0.505 4.855 4.350 -0.000 0.000 0.284 681 T C 1.421 176.157 174.700 0.060 0.000 1.004 681 T CA 1.093 63.211 62.100 0.030 0.000 1.043 681 T CB 1.431 70.319 68.868 0.032 0.000 1.013 681 T HN 1.308 nan 8.240 nan 0.000 0.518 682 G N 0.568 109.391 108.800 0.039 0.000 2.143 682 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.249 682 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.249 682 G C -0.312 174.640 174.900 0.087 0.000 0.981 682 G CA 0.327 45.467 45.100 0.066 0.000 0.665 682 G HN 0.941 nan 8.290 nan 0.000 0.528 683 L N -2.473 118.766 121.223 0.026 0.000 2.710 683 L HA 0.928 5.268 4.340 -0.000 0.000 0.260 683 L C 0.016 176.860 176.870 -0.043 0.000 0.993 683 L CA -0.890 53.941 54.840 -0.015 0.000 0.877 683 L CB 0.905 42.913 42.059 -0.086 0.000 1.461 683 L HN 0.786 nan 8.230 nan 0.000 0.413 684 S N -1.034 114.637 115.700 -0.048 0.000 2.767 684 S HA 0.561 5.031 4.470 -0.000 0.000 0.300 684 S C 0.731 175.292 174.600 -0.066 0.000 1.123 684 S CA 0.073 58.245 58.200 -0.046 0.000 0.992 684 S CB 1.254 64.435 63.200 -0.032 0.000 1.138 684 S HN 0.875 nan 8.310 nan 0.000 0.550 685 E N 0.312 120.478 120.200 -0.056 0.000 2.204 685 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 685 E C 1.754 178.309 176.600 -0.075 0.000 0.990 685 E CA 0.688 57.049 56.400 -0.065 0.000 0.821 685 E CB -0.250 29.422 29.700 -0.047 0.000 0.750 685 E HN 0.463 nan 8.360 nan 0.000 0.477 686 R N 1.178 121.640 120.500 -0.063 0.000 2.062 686 R HA -0.021 4.319 4.340 -0.000 0.000 0.229 686 R C 2.107 178.359 176.300 -0.080 0.000 1.128 686 R CA 1.742 57.805 56.100 -0.063 0.000 0.960 686 R CB -0.222 30.052 30.300 -0.043 0.000 0.855 686 R HN 0.346 nan 8.270 nan 0.000 0.432 687 E N 0.183 120.335 120.200 -0.080 0.000 2.110 687 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 687 E C 1.614 178.117 176.600 -0.162 0.000 0.988 687 E CA 0.719 57.060 56.400 -0.097 0.000 0.804 687 E CB -0.122 29.532 29.700 -0.078 0.000 0.745 687 E HN 0.069 nan 8.360 nan 0.000 0.458 688 L N 0.883 121.998 121.223 -0.181 0.000 2.046 688 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 688 L C 2.457 179.168 176.870 -0.265 0.000 1.077 688 L CA 1.789 56.485 54.840 -0.240 0.000 0.747 688 L CB -1.483 40.457 42.059 -0.199 0.000 0.896 688 L HN 0.089 nan 8.230 nan 0.000 0.432 689 A N -0.449 122.249 122.820 -0.203 0.000 1.908 689 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 689 A C 2.182 179.650 177.584 -0.193 0.000 1.181 689 A CA 1.876 53.793 52.037 -0.199 0.000 0.627 689 A CB -0.656 18.266 19.000 -0.130 0.000 0.818 689 A HN 0.531 nan 8.150 nan 0.000 0.445 690 N N -0.081 118.527 118.700 -0.153 0.000 2.043 690 N HA -0.141 4.599 4.740 -0.000 0.000 0.193 690 N C 1.695 177.115 175.510 -0.151 0.000 1.037 690 N CA 1.590 54.566 53.050 -0.123 0.000 0.851 690 N CB -0.260 38.177 38.487 -0.082 0.000 1.027 690 N HN 0.306 nan 8.380 nan 0.000 0.422 691 L N 1.967 123.070 121.223 -0.200 0.000 2.043 691 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 691 L C 2.470 179.163 176.870 -0.296 0.000 1.075 691 L CA 1.427 56.132 54.840 -0.225 0.000 0.752 691 L CB -1.171 40.703 42.059 -0.309 0.000 0.891 691 L HN 0.251 nan 8.230 nan 0.000 0.432 692 K N 0.217 120.349 120.400 -0.447 0.000 2.063 692 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 692 K C 0.991 177.433 176.600 -0.263 0.000 1.048 692 K CA 0.776 56.712 56.287 -0.585 0.000 0.928 692 K CB 0.148 32.208 32.500 -0.733 0.000 0.713 692 K HN 0.322 nan 8.250 nan 0.000 0.442 696 A N 0.940 123.716 122.820 -0.073 0.000 1.917 696 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 696 A C -0.438 176.856 177.584 -0.484 0.000 1.182 696 A CA 2.285 54.119 52.037 -0.339 0.000 0.633 696 A CB -1.553 17.361 19.000 -0.143 0.000 0.819 696 A HN 0.361 nan 8.150 nan 0.000 0.448 697 P HA -0.100 nan 4.420 nan 0.000 0.222 697 P C 0.583 177.817 177.300 -0.111 0.000 1.142 697 P CA 0.908 63.928 63.100 -0.133 0.000 0.788 697 P CB -0.092 31.572 31.700 -0.061 0.000 0.767 698 L N -2.464 118.695 121.223 -0.107 0.000 2.872 698 L HA 0.165 4.505 4.340 -0.000 0.000 0.245 698 L C 0.461 177.386 176.870 0.091 0.000 1.211 698 L CA -0.596 54.246 54.840 0.002 0.000 1.013 698 L CB -0.610 41.478 42.059 0.048 0.000 1.326 698 L HN 0.031 nan 8.230 nan 0.000 0.525 699 H N 0.726 119.851 119.070 0.091 0.000 2.948 699 H HA 0.175 4.731 4.556 -0.000 0.000 0.351 699 H C 0.371 175.739 175.328 0.067 0.000 1.079 699 H CA 0.476 56.578 56.048 0.090 0.000 1.407 699 H CB 0.941 30.752 29.762 0.082 0.000 1.373 699 H HN -0.031 nan 8.280 nan 0.000 0.605 700 T N 0.117 114.793 114.554 0.205 0.000 2.865 700 T HA 0.225 4.575 4.350 -0.000 0.000 0.294 700 T C 0.337 175.073 174.700 0.059 0.000 1.119 700 T CA -0.686 61.477 62.100 0.105 0.000 1.007 700 T CB 1.218 70.131 68.868 0.075 0.000 1.225 700 T HN 0.489 nan 8.240 nan 0.000 0.515 701 D N 0.438 120.845 120.400 0.012 0.000 2.398 701 D HA 0.225 4.865 4.640 -0.000 0.000 0.210 701 D C -0.158 176.095 176.300 -0.078 0.000 1.094 701 D CA 0.151 54.136 54.000 -0.024 0.000 0.839 701 D CB 0.483 41.276 40.800 -0.012 0.000 0.963 701 D HN 0.499 nan 8.370 nan 0.000 0.506 702 E N -0.055 120.087 120.200 -0.097 0.000 2.238 702 E HA 0.308 4.658 4.350 -0.000 0.000 0.267 702 E C -0.659 175.789 176.600 -0.253 0.000 0.887 702 E CA -0.624 55.688 56.400 -0.148 0.000 0.769 702 E CB 1.977 31.622 29.700 -0.093 0.000 1.187 702 E HN -0.162 nan 8.360 nan 0.000 0.416 703 S N 2.557 118.021 115.700 -0.393 0.000 2.549 703 S HA 0.135 4.605 4.470 -0.000 0.000 0.279 703 S C -1.376 173.101 174.600 -0.204 0.000 1.321 703 S CA -1.107 56.787 58.200 -0.510 0.000 1.054 703 S CB 0.440 63.305 63.200 -0.558 0.000 0.899 703 S HN 0.343 nan 8.310 nan 0.000 0.497 704 P HA 0.127 nan 4.420 nan 0.000 0.241 704 P C -0.319 176.785 177.300 -0.327 0.000 1.191 704 P CA 0.241 63.174 63.100 -0.277 0.000 0.771 704 P CB -0.072 31.402 31.700 -0.376 0.000 0.929 705 F N 2.045 122.026 119.950 0.051 0.000 2.384 705 F HA 0.110 4.637 4.527 -0.000 0.000 0.338 705 F C 1.834 177.650 175.800 0.027 0.000 1.103 705 F CA -0.666 57.375 58.000 0.067 0.000 1.157 705 F CB 0.403 39.457 39.000 0.090 0.000 1.167 705 F HN -0.199 nan 8.300 nan 0.000 0.529 706 D N -0.120 120.410 120.400 0.216 0.000 2.264 706 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 706 D C 0.191 176.549 176.300 0.096 0.000 0.966 706 D CA 1.066 55.136 54.000 0.116 0.000 0.864 706 D CB -0.071 40.791 40.800 0.105 0.000 0.933 706 D HN 0.167 nan 8.370 nan 0.000 0.499 707 V N 0.105 120.095 119.914 0.126 0.000 2.969 707 V HA 0.284 4.404 4.120 -0.000 0.000 0.304 707 V C -2.457 173.671 176.094 0.057 0.000 1.192 707 V CA -1.871 60.474 62.300 0.075 0.000 0.962 707 V CB 2.312 34.178 31.823 0.071 0.000 1.045 707 V HN -0.162 nan 8.190 nan 0.000 0.428 708 P HA 0.111 nan 4.420 nan 0.000 0.264 708 P C -0.476 176.779 177.300 -0.075 0.000 1.179 708 P CA 0.258 63.350 63.100 -0.013 0.000 0.763 708 P CB 0.314 32.004 31.700 -0.017 0.000 0.806 709 L N 5.034 126.163 121.223 -0.157 0.000 2.452 709 L HA 0.238 4.578 4.340 -0.000 0.000 0.267 709 L C -1.623 175.107 176.870 -0.233 0.000 1.188 709 L CA -1.845 52.778 54.840 -0.361 0.000 0.821 709 L CB -0.218 41.508 42.059 -0.554 0.000 1.102 709 L HN 0.304 nan 8.230 nan 0.000 0.470 710 P HA -0.004 nan 4.420 nan 0.000 0.268 710 P C 0.062 177.290 177.300 -0.119 0.000 1.208 710 P CA -0.078 62.955 63.100 -0.112 0.000 0.777 710 P CB 0.676 32.348 31.700 -0.047 0.000 0.875 711 A N 2.900 125.678 122.820 -0.071 0.000 1.883 711 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 711 A C 2.273 179.817 177.584 -0.067 0.000 1.186 711 A CA 1.913 53.912 52.037 -0.064 0.000 0.624 711 A CB -1.005 17.972 19.000 -0.040 0.000 0.822 711 A HN 0.574 nan 8.150 nan 0.000 0.444 712 R N 0.056 120.526 120.500 -0.049 0.000 2.094 712 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 712 R C 1.461 177.723 176.300 -0.064 0.000 1.137 712 R CA 2.212 58.289 56.100 -0.039 0.000 0.943 712 R CB -0.423 29.871 30.300 -0.011 0.000 0.850 712 R HN 0.611 nan 8.270 nan 0.000 0.433 713 D N -0.457 119.884 120.400 -0.097 0.000 2.269 713 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 713 D C 1.473 177.634 176.300 -0.232 0.000 0.963 713 D CA 1.100 55.003 54.000 -0.162 0.000 0.864 713 D CB 0.102 40.729 40.800 -0.289 0.000 0.936 713 D HN 0.441 nan 8.370 nan 0.000 0.505 714 A N 0.933 123.631 122.820 -0.202 0.000 2.067 714 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 714 A C 1.384 178.875 177.584 -0.156 0.000 1.156 714 A CA 0.181 52.107 52.037 -0.185 0.000 0.683 714 A CB -0.142 18.784 19.000 -0.123 0.000 0.808 714 A HN -0.048 nan 8.150 nan 0.000 0.455 715 K N 0.568 120.894 120.400 -0.123 0.000 2.402 715 K HA 0.294 4.614 4.320 -0.000 0.000 0.285 715 K C 0.585 177.110 176.600 -0.125 0.000 1.054 715 K CA 0.711 56.938 56.287 -0.102 0.000 1.001 715 K CB -0.288 32.171 32.500 -0.068 0.000 0.946 715 K HN 0.659 nan 8.250 nan 0.000 0.473 716 G N 4.615 113.330 108.800 -0.142 0.000 2.298 716 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.287 716 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.287 716 G C -0.200 174.524 174.900 -0.293 0.000 1.075 716 G CA -0.163 44.832 45.100 -0.174 0.000 0.960 716 G HN 0.600 nan 8.290 nan 0.000 0.502 717 I N 0.424 120.775 120.570 -0.366 0.000 2.498 717 I HA 0.642 4.812 4.170 -0.000 0.000 0.301 717 I C -0.151 175.551 176.117 -0.691 0.000 0.984 717 I CA -0.192 60.779 61.300 -0.548 0.000 1.204 717 I CB 1.963 39.620 38.000 -0.571 0.000 1.362 717 I HN 0.073 nan 8.210 nan 0.000 0.471 718 T N 6.917 120.918 114.554 -0.921 0.000 2.864 718 T HA 0.392 4.742 4.350 -0.000 0.000 0.299 718 T C -0.714 173.665 174.700 -0.535 0.000 1.011 718 T CA -0.218 61.417 62.100 -0.775 0.000 0.975 718 T CB 0.357 68.601 68.868 -1.040 0.000 0.962 718 T HN 0.248 nan 8.240 nan 0.000 0.448 719 Y N 2.177 122.378 120.300 -0.165 0.000 2.397 719 Y HA 0.423 4.973 4.550 -0.000 0.000 0.335 719 Y C 0.921 176.851 175.900 0.050 0.000 1.213 719 Y CA -0.451 57.636 58.100 -0.023 0.000 1.391 719 Y CB 0.514 38.972 38.460 -0.005 0.000 1.293 719 Y HN 0.463 nan 8.280 nan 0.000 0.557 720 V N -0.737 119.321 119.914 0.241 0.000 3.113 720 V HA 0.563 4.683 4.120 -0.000 0.000 0.316 720 V C -0.638 175.542 176.094 0.143 0.000 1.125 720 V CA -1.963 60.471 62.300 0.222 0.000 1.026 720 V CB 1.750 33.713 31.823 0.234 0.000 1.080 720 V HN 0.630 nan 8.190 nan 0.000 0.444 721 K N 2.405 122.869 120.400 0.106 0.000 2.448 721 K HA 0.268 4.588 4.320 -0.000 0.000 0.278 721 K C -2.277 174.346 176.600 0.038 0.000 1.009 721 K CA -1.104 55.215 56.287 0.054 0.000 0.995 721 K CB 0.484 33.010 32.500 0.044 0.000 0.917 721 K HN 0.610 nan 8.250 nan 0.000 0.481 722 P HA 0.066 nan 4.420 nan 0.000 0.230 722 P C -0.570 176.737 177.300 0.010 0.000 1.791 722 P CA 0.129 63.220 63.100 -0.014 0.000 1.020 722 P CB 0.330 31.987 31.700 -0.071 0.000 1.977 723 A N 2.419 125.259 122.820 0.033 0.000 2.167 723 A HA 0.251 4.571 4.320 -0.000 0.000 0.208 723 A C 0.835 178.444 177.584 0.042 0.000 1.198 723 A CA 0.360 52.417 52.037 0.033 0.000 0.863 723 A CB 0.117 19.138 19.000 0.035 0.000 0.904 723 A HN 0.340 nan 8.150 nan 0.000 0.484 724 L N 1.097 122.357 121.223 0.061 0.000 2.341 724 L HA 0.516 4.856 4.340 -0.000 0.000 0.278 724 L C -1.051 175.867 176.870 0.080 0.000 1.005 724 L CA -0.941 53.943 54.840 0.074 0.000 0.818 724 L CB 2.048 44.169 42.059 0.102 0.000 1.259 724 L HN -0.101 nan 8.230 nan 0.000 0.418 725 V N 2.094 122.043 119.914 0.058 0.000 2.481 725 V HA 0.713 4.833 4.120 -0.000 0.000 0.286 725 V C 0.383 176.490 176.094 0.021 0.000 1.042 725 V CA -0.389 61.937 62.300 0.043 0.000 0.928 725 V CB 1.417 33.252 31.823 0.020 0.000 0.986 725 V HN 0.900 nan 8.190 nan 0.000 0.462 726 A N 3.569 126.392 122.820 0.004 0.000 2.354 726 A HA 0.769 5.089 4.320 -0.000 0.000 0.321 726 A C -0.485 176.995 177.584 -0.173 0.000 1.125 726 A CA -0.695 51.252 52.037 -0.150 0.000 0.799 726 A CB 1.361 20.267 19.000 -0.157 0.000 1.293 726 A HN 0.806 nan 8.150 nan 0.000 0.452 727 E N 0.191 120.214 120.200 -0.296 0.000 2.191 727 E HA 0.543 4.893 4.350 -0.000 0.000 0.278 727 E C -1.001 175.447 176.600 -0.254 0.000 0.972 727 E CA -0.563 55.713 56.400 -0.206 0.000 0.804 727 E CB 1.418 31.009 29.700 -0.182 0.000 1.110 727 E HN 0.685 nan 8.360 nan 0.000 0.394 728 V N 1.298 121.151 119.914 -0.103 0.000 2.823 728 V HA 0.621 4.741 4.120 -0.000 0.000 0.312 728 V C -0.483 175.646 176.094 0.058 0.000 1.072 728 V CA -1.147 61.130 62.300 -0.038 0.000 0.937 728 V CB 1.752 33.594 31.823 0.030 0.000 1.013 728 V HN 0.691 nan 8.190 nan 0.000 0.430 729 R N 2.115 122.642 120.500 0.044 0.000 2.457 729 R HA 0.706 5.046 4.340 -0.000 0.000 0.284 729 R C -1.246 175.181 176.300 0.211 0.000 1.024 729 R CA -0.360 55.782 56.100 0.071 0.000 1.025 729 R CB 1.377 31.608 30.300 -0.115 0.000 1.063 729 R HN 1.021 nan 8.270 nan 0.000 0.493 730 Y N -0.543 119.829 120.300 0.119 0.000 2.656 730 Y HA 0.296 4.846 4.550 -0.000 0.000 0.334 730 Y C -0.021 176.050 175.900 0.287 0.000 1.179 730 Y CA -0.553 57.639 58.100 0.153 0.000 1.050 730 Y CB 0.953 39.367 38.460 -0.076 0.000 1.308 730 Y HN 0.578 nan 8.280 nan 0.000 0.456 731 S N 0.099 115.878 115.700 0.132 0.000 2.297 731 S HA 0.320 4.790 4.470 -0.000 0.000 0.200 731 S C -0.152 174.357 174.600 -0.152 0.000 1.011 731 S CA 0.758 58.883 58.200 -0.125 0.000 0.938 731 S CB -0.160 62.956 63.200 -0.140 0.000 0.924 731 S HN 0.723 nan 8.310 nan 0.000 0.504 732 E N -0.779 119.502 120.200 0.134 0.000 2.446 732 E HA 0.374 4.724 4.350 -0.000 0.000 0.276 732 E C -1.651 175.113 176.600 0.273 0.000 0.969 732 E CA -0.734 55.808 56.400 0.236 0.000 0.800 732 E CB 0.744 30.532 29.700 0.147 0.000 1.341 732 E HN 0.466 nan 8.360 nan 0.000 0.460 733 W N 1.269 122.717 121.300 0.247 0.000 2.237 733 W HA 0.254 4.914 4.660 -0.000 0.000 0.335 733 W C 1.036 177.586 176.519 0.052 0.000 1.230 733 W CA -0.094 57.310 57.345 0.097 0.000 1.253 733 W CB 0.671 30.167 29.460 0.060 0.000 1.129 733 W HN 0.282 nan 8.180 nan 0.000 0.590 734 T N -0.488 114.234 114.554 0.281 0.000 2.934 734 T HA 0.271 4.621 4.350 -0.000 0.000 0.283 734 T C -1.453 173.336 174.700 0.149 0.000 1.005 734 T CA -1.800 60.397 62.100 0.162 0.000 1.041 734 T CB 1.555 70.484 68.868 0.102 0.000 1.042 734 T HN 0.218 nan 8.240 nan 0.000 0.505 735 P HA -0.169 nan 4.420 nan 0.000 0.217 735 P C 1.015 178.347 177.300 0.053 0.000 1.148 735 P CA 1.239 64.373 63.100 0.057 0.000 0.834 735 P CB 0.053 31.776 31.700 0.038 0.000 0.783 736 E N -0.118 120.122 120.200 0.067 0.000 2.368 736 E HA 0.136 4.486 4.350 -0.000 0.000 0.188 736 E C 0.913 177.563 176.600 0.084 0.000 1.061 736 E CA 0.250 56.689 56.400 0.064 0.000 0.933 736 E CB -1.230 28.508 29.700 0.063 0.000 1.091 736 E HN 0.243 nan 8.360 nan 0.000 0.458 737 G N 1.361 110.232 108.800 0.119 0.000 2.160 737 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.244 737 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.244 737 G C 0.053 175.137 174.900 0.307 0.000 1.022 737 G CA 0.445 45.656 45.100 0.185 0.000 0.741 737 G HN 0.413 nan 8.290 nan 0.000 0.508 738 R N -1.049 119.579 120.500 0.213 0.000 2.720 738 R HA 0.788 5.128 4.340 -0.000 0.000 0.272 738 R C 0.237 176.488 176.300 -0.082 0.000 0.991 738 R CA -0.817 55.287 56.100 0.007 0.000 1.010 738 R CB 0.675 30.942 30.300 -0.056 0.000 1.141 738 R HN 0.158 nan 8.270 nan 0.000 0.494 739 L N 3.558 124.588 121.223 -0.322 0.000 2.262 739 L HA 0.487 4.827 4.340 -0.000 0.000 0.288 739 L C 0.252 177.022 176.870 -0.167 0.000 1.035 739 L CA -0.491 54.052 54.840 -0.495 0.000 0.820 739 L CB 1.324 42.916 42.059 -0.778 0.000 1.204 739 L HN 0.452 nan 8.230 nan 0.000 0.424 740 R N 2.975 123.462 120.500 -0.021 0.000 2.490 740 R HA 0.155 4.495 4.340 -0.000 0.000 0.280 740 R C -0.023 176.363 176.300 0.144 0.000 1.077 740 R CA -0.258 55.881 56.100 0.064 0.000 1.065 740 R CB 0.514 30.862 30.300 0.080 0.000 1.003 740 R HN 0.597 nan 8.270 nan 0.000 0.470 741 Q N -0.149 119.730 119.800 0.133 0.000 2.451 741 Q HA -0.185 4.155 4.340 -0.000 0.000 0.305 741 Q C -0.735 175.397 176.000 0.218 0.000 1.345 741 Q CA 0.326 56.248 55.803 0.199 0.000 0.854 741 Q CB -1.370 27.546 28.738 0.296 0.000 1.162 741 Q HN 0.532 nan 8.270 nan 0.000 0.440 742 S N 0.932 116.714 115.700 0.137 0.000 2.549 742 S HA 0.294 4.764 4.470 -0.000 0.000 0.286 742 S C 0.369 175.026 174.600 0.095 0.000 1.314 742 S CA 0.295 58.566 58.200 0.118 0.000 1.062 742 S CB 0.750 63.992 63.200 0.069 0.000 0.865 742 S HN 0.500 nan 8.310 nan 0.000 0.498 743 S N 3.501 119.247 115.700 0.077 0.000 2.569 743 S HA 0.518 4.988 4.470 -0.000 0.000 0.280 743 S C -0.993 173.690 174.600 0.137 0.000 1.111 743 S CA -0.971 57.273 58.200 0.073 0.000 0.887 743 S CB 0.936 64.111 63.200 -0.042 0.000 1.095 743 S HN 0.827 nan 8.310 nan 0.000 0.476 744 W N 1.728 123.003 121.300 -0.041 0.000 2.266 744 W HA 0.410 5.069 4.660 -0.000 0.000 0.317 744 W C 0.066 176.564 176.519 -0.036 0.000 1.310 744 W CA -0.339 56.990 57.345 -0.027 0.000 1.207 744 W CB 0.999 30.446 29.460 -0.023 0.000 1.199 744 W HN 0.882 nan 8.180 nan 0.000 0.544 745 R N 2.936 123.076 120.500 -0.600 0.000 2.572 745 R HA 0.286 4.626 4.340 -0.000 0.000 0.370 745 R C -0.055 175.853 176.300 -0.654 0.000 1.005 745 R CA 0.615 56.434 56.100 -0.469 0.000 1.146 745 R CB 0.365 30.503 30.300 -0.270 0.000 1.390 745 R HN 0.699 nan 8.270 nan 0.000 0.553 746 G N 0.319 108.317 108.800 -1.338 0.000 2.650 746 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 746 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 746 G C -0.856 173.619 174.900 -0.708 0.000 1.205 746 G CA -0.885 43.689 45.100 -0.878 0.000 0.781 746 G HN 0.082 nan 8.290 nan 0.000 0.648 747 L N 0.768 121.847 121.223 -0.240 0.000 2.482 747 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 747 L C 0.960 177.771 176.870 -0.097 0.000 1.228 747 L CA -0.229 54.568 54.840 -0.073 0.000 0.827 747 L CB 0.323 42.445 42.059 0.104 0.000 1.099 747 L HN 0.477 nan 8.230 nan 0.000 0.494 748 R N 2.152 122.615 120.500 -0.061 0.000 2.564 748 R HA 0.241 4.581 4.340 -0.000 0.000 0.282 748 R C -1.976 174.317 176.300 -0.012 0.000 1.573 748 R CA -1.915 54.157 56.100 -0.046 0.000 1.588 748 R CB 0.627 30.893 30.300 -0.056 0.000 1.154 748 R HN 0.327 nan 8.270 nan 0.000 0.606 749 P HA -0.141 nan 4.420 nan 0.000 0.217 749 P C 0.579 177.884 177.300 0.008 0.000 1.148 749 P CA 1.179 64.286 63.100 0.012 0.000 0.828 749 P CB 0.428 32.136 31.700 0.013 0.000 0.783 750 D N -1.535 118.866 120.400 0.002 0.000 2.340 750 D HA 0.050 4.690 4.640 -0.000 0.000 0.220 750 D C 0.322 176.623 176.300 0.003 0.000 1.039 750 D CA 0.340 54.342 54.000 0.003 0.000 0.866 750 D CB -0.188 40.613 40.800 0.001 0.000 0.913 750 D HN 0.114 nan 8.370 nan 0.000 0.523 751 K N 0.371 120.772 120.400 0.003 0.000 2.118 751 K HA 0.315 4.635 4.320 -0.000 0.000 0.267 751 K C -0.026 176.579 176.600 0.009 0.000 0.991 751 K CA -0.500 55.789 56.287 0.004 0.000 0.916 751 K CB 1.461 33.961 32.500 -0.000 0.000 1.041 751 K HN -0.209 nan 8.250 nan 0.000 0.455 752 K N 3.159 123.565 120.400 0.010 0.000 2.211 752 K HA 0.159 4.479 4.320 -0.000 0.000 0.275 752 K C -2.049 174.560 176.600 0.015 0.000 1.024 752 K CA -1.916 54.378 56.287 0.012 0.000 0.887 752 K CB 1.366 33.872 32.500 0.009 0.000 1.084 752 K HN 0.260 nan 8.250 nan 0.000 0.463 753 P HA -0.239 nan 4.420 nan 0.000 0.217 753 P C 1.229 178.539 177.300 0.017 0.000 1.148 753 P CA 1.309 64.421 63.100 0.020 0.000 0.828 753 P CB 0.226 31.936 31.700 0.016 0.000 0.783 754 S N -1.060 114.647 115.700 0.012 0.000 2.481 754 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 754 S C 1.464 176.071 174.600 0.011 0.000 0.996 754 S CA 0.855 59.061 58.200 0.010 0.000 0.942 754 S CB -0.794 62.410 63.200 0.006 0.000 0.768 754 S HN 0.242 nan 8.310 nan 0.000 0.520 755 E N 0.638 120.845 120.200 0.013 0.000 2.501 755 E HA 0.254 4.604 4.350 -0.000 0.000 0.201 755 E C -0.803 175.808 176.600 0.018 0.000 1.016 755 E CA -0.261 56.147 56.400 0.012 0.000 0.920 755 E CB 1.046 30.752 29.700 0.009 0.000 1.023 755 E HN 0.290 nan 8.360 nan 0.000 0.474 756 V N 1.784 121.713 119.914 0.024 0.000 2.521 756 V HA 0.092 4.212 4.120 -0.000 0.000 0.286 756 V C 0.110 176.227 176.094 0.039 0.000 1.034 756 V CA 0.102 62.424 62.300 0.036 0.000 1.045 756 V CB 1.131 32.981 31.823 0.045 0.000 0.974 756 V HN -0.077 nan 8.190 nan 0.000 0.480 757 V N 5.489 125.430 119.914 0.045 0.000 2.971 757 V HA 0.441 4.561 4.120 -0.000 0.000 0.309 757 V C 0.020 176.149 176.094 0.059 0.000 1.130 757 V CA -1.127 61.194 62.300 0.035 0.000 0.964 757 V CB 2.415 34.248 31.823 0.016 0.000 1.029 757 V HN 0.938 nan 8.190 nan 0.000 0.427 758 R N 3.157 123.673 120.500 0.027 0.000 2.404 758 R HA 0.196 4.536 4.340 -0.000 0.000 0.315 758 R C 0.065 176.386 176.300 0.035 0.000 1.032 758 R CA 0.242 56.358 56.100 0.028 0.000 0.992 758 R CB 0.346 30.514 30.300 -0.219 0.000 0.959 758 R HN 0.743 nan 8.270 nan 0.000 0.428 759 E N 0.000 120.284 120.200 0.140 0.000 2.725 759 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 759 E CA 0.000 56.453 56.400 0.088 0.000 0.976 759 E CB 0.000 29.773 29.700 0.122 0.000 0.812 759 E HN 0.000 nan 8.360 nan 0.000 0.440