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 2ce9_1_B DATA FIRST_RESID 434 DATA SEQUENCE DYFQGAMGSK PAYSFHVTAD GQMQPVPFPP DALIGPGIPR HARQINTLNH DATA SEQUENCE GEVVCAVTIS NPTRHVYTGG KGCVKVWDIS HPGNKSPVSQ LDCLNRDNYI DATA SEQUENCE RSCKLLPDGC TLIVGGEAST LSIWDLAAPT PRIKAELTSS APACYALAIS DATA SEQUENCE PDSKVCFSCC SDGNIAVWDL HNQTLVRQFQ GHTDGASCID ISNDGTKLWT DATA SEQUENCE GGLDNTVRSW DLREGRQLQQ HDFTSQIFSL GYCPTGEWLA VGMESSNVEV DATA SEQUENCE LHVNKPDKYQ LHLHESCVLS LKFAYCGKWF VSTGKDNLLN AWRTPYGASI DATA SEQUENCE FQSKESSSVL SCDISVDDKY IVTGSGDKKA TVYEVIY 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 434 D HA 0.000 nan 4.640 nan 0.000 0.175 434 D C 0.000 175.818 176.300 -0.804 0.000 2.045 434 D CA 0.000 53.646 54.000 -0.589 0.000 0.868 434 D CB 0.000 40.410 40.800 -0.650 0.000 0.688 435 Y N 0.296 120.275 120.300 -0.536 0.000 2.387 435 Y HA 0.662 5.211 4.550 -0.002 0.000 0.336 435 Y C -0.352 175.058 175.900 -0.816 0.000 1.067 435 Y CA -0.591 57.238 58.100 -0.452 0.000 1.114 435 Y CB 1.110 39.436 38.460 -0.224 0.000 1.208 435 Y HN -0.103 nan 8.280 nan 0.000 0.458 436 F N 0.517 120.469 119.950 0.002 0.000 2.576 436 F HA 0.608 5.134 4.527 -0.001 0.000 0.313 436 F C -0.429 175.321 175.800 -0.084 0.000 1.078 436 F CA -1.040 56.867 58.000 -0.154 0.000 0.921 436 F CB 2.105 40.861 39.000 -0.406 0.000 1.232 436 F HN 0.297 nan 8.300 nan 0.000 0.459 437 Q N 0.410 120.264 119.800 0.090 0.000 2.375 437 Q HA 0.565 4.904 4.340 -0.002 0.000 0.271 437 Q C -0.079 175.949 176.000 0.047 0.000 1.074 437 Q CA -1.105 54.727 55.803 0.048 0.000 0.808 437 Q CB 2.543 31.288 28.738 0.011 0.000 1.327 437 Q HN 0.902 nan 8.270 nan 0.000 0.441 438 G N 0.491 109.309 108.800 0.030 0.000 2.554 438 G HA2 0.442 4.401 3.960 -0.002 0.000 0.238 438 G HA3 0.442 4.401 3.960 -0.002 0.000 0.238 438 G C -0.851 174.059 174.900 0.016 0.000 1.259 438 G CA -0.000 45.111 45.100 0.020 0.000 0.843 438 G HN 0.564 nan 8.290 nan 0.000 0.582 439 A N 1.895 124.723 122.820 0.014 0.000 2.442 439 A HA 0.568 4.888 4.320 -0.002 0.000 0.284 439 A C -0.341 177.248 177.584 0.009 0.000 1.058 439 A CA -0.646 51.397 52.037 0.011 0.000 0.738 439 A CB 1.582 20.589 19.000 0.012 0.000 1.242 439 A HN 0.831 nan 8.150 nan 0.000 0.421 440 M N 2.714 122.320 119.600 0.010 0.000 2.238 440 M HA 0.573 5.053 4.480 -0.002 0.000 0.347 440 M C 0.528 176.838 176.300 0.016 0.000 1.173 440 M CA 0.481 55.790 55.300 0.015 0.000 1.147 440 M CB 0.666 33.278 32.600 0.019 0.000 1.547 440 M HN 0.867 nan 8.290 nan 0.000 0.455 441 G N 1.828 110.640 108.800 0.022 0.000 3.140 441 G HA2 0.850 4.809 3.960 -0.002 0.000 0.271 441 G HA3 0.850 4.809 3.960 -0.002 0.000 0.271 441 G C -1.735 173.193 174.900 0.047 0.000 1.370 441 G CA -0.282 44.832 45.100 0.023 0.000 1.014 441 G HN 1.053 nan 8.290 nan 0.000 0.541 442 S N -1.342 114.387 115.700 0.050 0.000 2.565 442 S HA 0.775 5.244 4.470 -0.002 0.000 0.269 442 S C -1.244 173.407 174.600 0.085 0.000 1.153 442 S CA -0.981 57.267 58.200 0.080 0.000 0.835 442 S CB 2.403 65.633 63.200 0.051 0.000 1.122 442 S HN 0.702 nan 8.310 nan 0.000 0.462 443 K N 0.229 120.716 120.400 0.145 0.000 2.512 443 K HA 0.657 4.977 4.320 -0.002 0.000 0.263 443 K C -3.096 173.600 176.600 0.160 0.000 0.966 443 K CA -2.092 54.287 56.287 0.153 0.000 0.851 443 K CB 1.016 33.633 32.500 0.195 0.000 1.395 443 K HN 0.421 nan 8.250 nan 0.000 0.440 444 P HA -0.046 nan 4.420 nan 0.000 0.263 444 P C -0.976 176.425 177.300 0.167 0.000 1.175 444 P CA 0.044 63.216 63.100 0.120 0.000 0.761 444 P CB 0.271 32.044 31.700 0.121 0.000 0.794 445 A N 3.402 126.237 122.820 0.024 0.000 2.592 445 A HA -0.038 4.281 4.320 -0.002 0.000 0.250 445 A C 0.410 177.995 177.584 0.001 0.000 1.017 445 A CA 0.566 52.483 52.037 -0.200 0.000 0.794 445 A CB -0.859 17.939 19.000 -0.337 0.000 0.917 445 A HN 0.750 nan 8.150 nan 0.000 0.515 446 Y N 0.754 121.074 120.300 0.033 0.000 2.432 446 Y HA 0.483 5.032 4.550 -0.002 0.000 0.252 446 Y C 0.778 176.892 175.900 0.356 0.000 1.097 446 Y CA -0.024 58.267 58.100 0.318 0.000 1.250 446 Y CB -0.176 38.465 38.460 0.302 0.000 1.245 446 Y HN 0.537 nan 8.280 nan 0.000 0.522 447 S N 0.933 116.440 115.700 -0.323 0.000 2.498 447 S HA 0.681 5.150 4.470 -0.002 0.000 0.317 447 S C -1.411 172.967 174.600 -0.371 0.000 1.090 447 S CA -0.468 57.683 58.200 -0.081 0.000 1.089 447 S CB 0.052 63.297 63.200 0.075 0.000 0.997 447 S HN 0.195 nan 8.310 nan 0.000 0.470 448 F N 3.149 123.238 119.950 0.231 0.000 2.551 448 F HA 0.417 4.943 4.527 -0.001 0.000 0.316 448 F C 0.392 176.366 175.800 0.291 0.000 1.089 448 F CA -0.870 57.257 58.000 0.213 0.000 0.915 448 F CB 1.794 40.903 39.000 0.181 0.000 1.186 448 F HN 0.627 nan 8.300 nan 0.000 0.456 449 H N 2.367 121.584 119.070 0.244 0.000 2.488 449 H HA 0.646 5.201 4.556 -0.001 0.000 0.322 449 H C -1.473 173.846 175.328 -0.014 0.000 1.078 449 H CA -0.717 55.315 56.048 -0.027 0.000 1.260 449 H CB 1.519 31.246 29.762 -0.058 0.000 1.425 449 H HN 0.426 nan 8.280 nan 0.000 0.471 450 V N 5.714 125.464 119.914 -0.274 0.000 2.370 450 V HA 0.139 4.258 4.120 -0.002 0.000 0.283 450 V C 0.613 176.432 176.094 -0.459 0.000 1.023 450 V CA -0.648 61.502 62.300 -0.251 0.000 0.857 450 V CB 1.256 33.032 31.823 -0.079 0.000 0.985 450 V HN 0.893 nan 8.190 nan 0.000 0.443 451 T N 2.001 116.331 114.554 -0.373 0.000 2.912 451 T HA 0.616 4.965 4.350 -0.002 0.000 0.280 451 T C 1.427 176.043 174.700 -0.139 0.000 0.989 451 T CA 0.039 61.955 62.100 -0.306 0.000 0.995 451 T CB 1.813 70.548 68.868 -0.221 0.000 1.077 451 T HN 0.687 nan 8.240 nan 0.000 0.531 452 A N 1.204 123.975 122.820 -0.082 0.000 1.948 452 A HA -0.130 4.189 4.320 -0.002 0.000 0.220 452 A C 1.672 179.230 177.584 -0.044 0.000 1.177 452 A CA 1.986 53.995 52.037 -0.046 0.000 0.636 452 A CB -1.287 17.698 19.000 -0.025 0.000 0.815 452 A HN 0.986 nan 8.150 nan 0.000 0.449 453 D N -2.029 118.345 120.400 -0.043 0.000 2.332 453 D HA 0.315 4.954 4.640 -0.002 0.000 0.244 453 D C 1.164 177.441 176.300 -0.039 0.000 1.136 453 D CA 0.892 54.871 54.000 -0.035 0.000 0.884 453 D CB -0.731 40.054 40.800 -0.025 0.000 0.906 453 D HN 0.735 nan 8.370 nan 0.000 0.520 454 G N -0.389 108.381 108.800 -0.050 0.000 2.304 454 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.252 454 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.252 454 G C 0.341 175.214 174.900 -0.045 0.000 1.014 454 G CA 0.183 45.255 45.100 -0.046 0.000 0.619 454 G HN 0.491 nan 8.290 nan 0.000 0.525 455 Q N -0.113 119.661 119.800 -0.043 0.000 2.369 455 Q HA 0.367 4.706 4.340 -0.002 0.000 0.295 455 Q C 0.457 176.438 176.000 -0.031 0.000 1.075 455 Q CA 0.968 56.753 55.803 -0.030 0.000 0.941 455 Q CB 0.470 29.195 28.738 -0.021 0.000 1.260 455 Q HN 0.589 nan 8.270 nan 0.000 0.417 456 M N 3.737 123.344 119.600 0.010 0.000 1.996 456 M HA 0.185 4.664 4.480 -0.002 0.000 0.268 456 M C -1.508 174.892 176.300 0.167 0.000 0.888 456 M CA -0.369 54.967 55.300 0.061 0.000 0.939 456 M CB 0.735 33.344 32.600 0.015 0.000 1.736 456 M HN 0.506 nan 8.290 nan 0.000 0.407 457 Q N 4.103 124.023 119.800 0.200 0.000 2.306 457 Q HA 0.703 5.042 4.340 -0.002 0.000 0.265 457 Q C -2.902 173.231 176.000 0.221 0.000 1.022 457 Q CA -2.213 53.720 55.803 0.217 0.000 0.853 457 Q CB 1.703 30.506 28.738 0.107 0.000 1.327 457 Q HN 0.366 nan 8.270 nan 0.000 0.449 458 P HA -0.019 nan 4.420 nan 0.000 0.268 458 P C -0.281 176.856 177.300 -0.272 0.000 1.204 458 P CA -0.105 62.754 63.100 -0.402 0.000 0.768 458 P CB 0.640 32.094 31.700 -0.410 0.000 0.842 459 V N 5.987 125.700 119.914 -0.335 0.000 2.530 459 V HA 0.163 4.282 4.120 -0.002 0.000 0.282 459 V C -1.676 174.169 176.094 -0.415 0.000 1.048 459 V CA -1.227 60.956 62.300 -0.195 0.000 0.997 459 V CB 0.341 32.190 31.823 0.043 0.000 0.987 459 V HN 0.574 nan 8.190 nan 0.000 0.477 460 P HA 0.340 nan 4.420 nan 0.000 0.286 460 P C -0.817 176.362 177.300 -0.202 0.000 1.321 460 P CA -0.439 62.496 63.100 -0.275 0.000 0.790 460 P CB 0.232 31.839 31.700 -0.154 0.000 0.897 461 F N 5.243 125.024 119.950 -0.283 0.000 2.484 461 F HA 0.260 4.786 4.527 -0.002 0.000 0.360 461 F C -0.979 174.648 175.800 -0.289 0.000 1.101 461 F CA -2.517 55.255 58.000 -0.379 0.000 1.251 461 F CB -0.724 38.136 39.000 -0.233 0.000 1.132 461 F HN 0.280 nan 8.300 nan 0.000 0.570 462 P HA 0.223 nan 4.420 nan 0.000 0.274 462 P C -2.284 175.011 177.300 -0.009 0.000 1.256 462 P CA -1.317 61.738 63.100 -0.075 0.000 0.795 462 P CB 0.296 31.942 31.700 -0.089 0.000 1.038 463 P HA -0.120 nan 4.420 nan 0.000 0.222 463 P C 0.563 177.876 177.300 0.022 0.000 1.147 463 P CA 1.409 64.519 63.100 0.017 0.000 0.790 463 P CB -0.182 31.526 31.700 0.013 0.000 0.780 464 D N -1.437 118.981 120.400 0.030 0.000 2.395 464 D HA 0.167 4.806 4.640 -0.002 0.000 0.226 464 D C 1.367 177.696 176.300 0.048 0.000 1.146 464 D CA -0.262 53.760 54.000 0.037 0.000 0.830 464 D CB -0.630 40.197 40.800 0.045 0.000 0.958 464 D HN 0.016 nan 8.370 nan 0.000 0.501 465 A N 0.320 123.164 122.820 0.040 0.000 1.933 465 A HA 0.007 4.326 4.320 -0.002 0.000 0.218 465 A C 1.927 179.469 177.584 -0.070 0.000 1.175 465 A CA 0.915 52.969 52.037 0.027 0.000 0.628 465 A CB -0.305 18.614 19.000 -0.136 0.000 0.814 465 A HN 0.367 nan 8.150 nan 0.000 0.444 466 L N -1.145 120.046 121.223 -0.053 0.000 3.016 466 L HA 0.401 4.740 4.340 -0.002 0.000 0.267 466 L C -0.800 176.037 176.870 -0.054 0.000 1.182 466 L CA -0.157 54.638 54.840 -0.074 0.000 0.997 466 L CB 0.811 42.842 42.059 -0.048 0.000 1.354 466 L HN 0.137 nan 8.230 nan 0.000 0.569 467 I N 0.117 120.670 120.570 -0.029 0.000 2.775 467 I HA 0.710 4.879 4.170 -0.002 0.000 0.295 467 I C -0.070 176.049 176.117 0.003 0.000 1.287 467 I CA -0.385 60.907 61.300 -0.012 0.000 1.029 467 I CB 1.783 39.782 38.000 -0.001 0.000 1.282 467 I HN 0.050 nan 8.210 nan 0.000 0.426 468 G N 5.946 114.754 108.800 0.013 0.000 2.333 468 G HA2 0.230 4.189 3.960 -0.002 0.000 0.330 468 G HA3 0.230 4.189 3.960 -0.002 0.000 0.330 468 G C -3.452 171.470 174.900 0.037 0.000 1.465 468 G CA -0.887 44.229 45.100 0.025 0.000 0.996 468 G HN 0.284 nan 8.290 nan 0.000 0.655 469 P HA 0.388 nan 4.420 nan 0.000 0.267 469 P C 1.111 178.428 177.300 0.028 0.000 1.205 469 P CA 1.930 65.044 63.100 0.022 0.000 0.765 469 P CB 0.949 32.656 31.700 0.011 0.000 0.828 470 G N 2.673 111.463 108.800 -0.016 0.000 2.184 470 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.264 470 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.264 470 G C 0.101 175.134 174.900 0.221 0.000 0.975 470 G CA -0.436 44.655 45.100 -0.015 0.000 0.642 470 G HN 0.462 nan 8.290 nan 0.000 0.536 471 I N 1.581 122.238 120.570 0.144 0.000 2.325 471 I HA 0.340 4.509 4.170 -0.002 0.000 0.291 471 I C -1.892 174.166 176.117 -0.098 0.000 1.019 471 I CA -3.428 57.847 61.300 -0.041 0.000 1.302 471 I CB 0.759 38.725 38.000 -0.056 0.000 1.401 471 I HN -0.170 nan 8.210 nan 0.000 0.485 472 P HA 0.215 nan 4.420 nan 0.000 0.269 472 P C 0.490 177.595 177.300 -0.325 0.000 1.209 472 P CA -0.013 62.707 63.100 -0.634 0.000 0.776 472 P CB 0.749 31.952 31.700 -0.827 0.000 0.876 473 R N 0.763 121.103 120.500 -0.266 0.000 2.225 473 R HA 0.153 4.492 4.340 -0.002 0.000 0.194 473 R C 0.302 176.529 176.300 -0.122 0.000 0.957 473 R CA 0.388 56.410 56.100 -0.130 0.000 1.042 473 R CB 0.061 30.333 30.300 -0.047 0.000 1.004 473 R HN 0.610 nan 8.270 nan 0.000 0.509 474 H N -1.021 117.803 119.070 -0.410 0.000 3.094 474 H HA 0.461 5.016 4.556 -0.001 0.000 0.346 474 H C -1.949 172.919 175.328 -0.766 0.000 1.238 474 H CA -0.591 55.113 56.048 -0.573 0.000 1.209 474 H CB 1.733 31.141 29.762 -0.590 0.000 1.911 474 H HN 0.077 nan 8.280 nan 0.000 0.540 475 A N 4.785 126.729 122.820 -1.461 0.000 2.285 475 A HA 0.479 4.798 4.320 -0.002 0.000 0.310 475 A C -0.553 176.525 177.584 -0.844 0.000 1.266 475 A CA -0.734 50.648 52.037 -1.092 0.000 0.832 475 A CB 0.430 18.544 19.000 -1.477 0.000 1.163 475 A HN 0.661 nan 8.150 nan 0.000 0.499 476 R N 3.164 123.405 120.500 -0.431 0.000 2.229 476 R HA 0.252 4.591 4.340 -0.002 0.000 0.328 476 R C -0.680 175.522 176.300 -0.164 0.000 1.009 476 R CA -0.320 55.633 56.100 -0.245 0.000 0.864 476 R CB 0.549 30.771 30.300 -0.128 0.000 1.085 476 R HN 0.840 nan 8.270 nan 0.000 0.453 477 Q N 5.103 124.742 119.800 -0.268 0.000 2.262 477 Q HA 0.073 4.412 4.340 -0.002 0.000 0.272 477 Q C 0.912 176.785 176.000 -0.212 0.000 1.076 477 Q CA 0.151 55.694 55.803 -0.433 0.000 0.905 477 Q CB 0.706 29.153 28.738 -0.486 0.000 1.182 477 Q HN 0.713 nan 8.270 nan 0.000 0.390 478 I N -0.862 119.606 120.570 -0.170 0.000 4.139 478 I HA 0.211 4.380 4.170 -0.002 0.000 0.320 478 I C -0.234 175.830 176.117 -0.089 0.000 1.290 478 I CA -0.074 61.182 61.300 -0.073 0.000 1.253 478 I CB 0.565 38.575 38.000 0.015 0.000 1.122 478 I HN 0.310 nan 8.210 nan 0.000 0.421 479 N N 0.054 118.670 118.700 -0.140 0.000 2.264 479 N HA 0.491 5.230 4.740 -0.002 0.000 0.288 479 N C -1.291 174.101 175.510 -0.196 0.000 1.094 479 N CA -0.585 52.381 53.050 -0.140 0.000 0.817 479 N CB 2.301 40.708 38.487 -0.134 0.000 1.604 479 N HN -0.090 nan 8.380 nan 0.000 0.473 480 T N 1.842 116.287 114.554 -0.181 0.000 2.779 480 T HA 0.373 4.722 4.350 -0.002 0.000 0.280 480 T C -0.934 173.595 174.700 -0.285 0.000 0.987 480 T CA -0.477 61.498 62.100 -0.209 0.000 0.966 480 T CB 0.611 69.392 68.868 -0.146 0.000 0.933 480 T HN 0.095 nan 8.240 nan 0.000 0.442 481 L N 4.260 125.209 121.223 -0.456 0.000 2.264 481 L HA 0.381 4.720 4.340 -0.002 0.000 0.287 481 L C 0.433 176.993 176.870 -0.518 0.000 1.039 481 L CA -0.530 53.763 54.840 -0.912 0.000 0.829 481 L CB -0.035 41.111 42.059 -1.522 0.000 1.211 481 L HN 0.595 nan 8.230 nan 0.000 0.427 482 N N 1.797 120.391 118.700 -0.177 0.000 3.050 482 N HA 0.022 4.761 4.740 -0.002 0.000 0.289 482 N C 1.179 176.850 175.510 0.268 0.000 1.209 482 N CA -0.046 53.045 53.050 0.069 0.000 1.154 482 N CB 0.086 38.626 38.487 0.088 0.000 1.444 482 N HN 0.533 nan 8.380 nan 0.000 0.529 483 H N 1.526 120.702 119.070 0.177 0.000 2.321 483 H HA -0.029 4.526 4.556 -0.002 0.000 0.300 483 H C 1.722 177.135 175.328 0.142 0.000 1.087 483 H CA 2.042 58.256 56.048 0.277 0.000 1.319 483 H CB 0.213 30.102 29.762 0.211 0.000 1.379 483 H HN 0.592 nan 8.280 nan 0.000 0.501 484 G N -0.809 108.151 108.800 0.266 0.000 2.176 484 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.232 484 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.232 484 G C -0.294 174.706 174.900 0.167 0.000 0.986 484 G CA 0.337 45.535 45.100 0.163 0.000 0.643 484 G HN 0.442 nan 8.290 nan 0.000 0.522 485 E N -0.340 119.997 120.200 0.229 0.000 2.367 485 E HA 0.532 4.881 4.350 -0.002 0.000 0.273 485 E C 0.629 177.241 176.600 0.020 0.000 0.903 485 E CA -0.260 56.200 56.400 0.100 0.000 0.764 485 E CB 2.221 31.968 29.700 0.078 0.000 1.252 485 E HN 0.919 nan 8.360 nan 0.000 0.446 486 V N -0.505 119.430 119.914 0.035 0.000 2.694 486 V HA 0.095 4.215 4.120 -0.002 0.000 0.306 486 V C 0.186 176.248 176.094 -0.052 0.000 1.054 486 V CA -0.435 61.876 62.300 0.018 0.000 1.161 486 V CB 0.202 32.060 31.823 0.059 0.000 0.916 486 V HN 0.321 nan 8.190 nan 0.000 0.490 487 V N 5.364 125.235 119.914 -0.071 0.000 2.304 487 V HA 0.136 4.255 4.120 -0.002 0.000 0.262 487 V C 0.972 177.042 176.094 -0.041 0.000 1.061 487 V CA -0.093 62.139 62.300 -0.114 0.000 0.872 487 V CB 0.103 31.863 31.823 -0.105 0.000 1.077 487 V HN 1.198 nan 8.190 nan 0.000 0.480 488 C N 3.406 122.693 119.300 -0.022 0.000 2.563 488 C HA 0.520 4.980 4.460 -0.002 0.000 0.268 488 C C 1.315 176.319 174.990 0.023 0.000 1.365 488 C CA 0.426 59.449 59.018 0.009 0.000 1.754 488 C CB -0.817 26.949 27.740 0.043 0.000 1.932 488 C HN 0.881 nan 8.230 nan 0.000 0.536 489 A N 0.261 123.098 122.820 0.028 0.000 2.455 489 A HA 0.711 5.031 4.320 -0.002 0.000 0.300 489 A C -0.871 176.759 177.584 0.077 0.000 1.040 489 A CA -0.255 51.818 52.037 0.061 0.000 0.697 489 A CB 1.178 20.224 19.000 0.077 0.000 1.265 489 A HN 0.567 nan 8.150 nan 0.000 0.407 490 V N -1.053 118.919 119.914 0.098 0.000 2.925 490 V HA 0.976 5.095 4.120 -0.002 0.000 0.311 490 V C -0.420 175.769 176.094 0.159 0.000 1.104 490 V CA -0.341 62.038 62.300 0.131 0.000 0.954 490 V CB 1.364 33.249 31.823 0.103 0.000 1.022 490 V HN 1.131 nan 8.190 nan 0.000 0.427 491 T N 3.189 117.874 114.554 0.217 0.000 2.883 491 T HA 0.779 5.128 4.350 -0.002 0.000 0.301 491 T C -1.362 173.519 174.700 0.301 0.000 1.158 491 T CA -0.441 61.792 62.100 0.223 0.000 1.007 491 T CB 1.552 70.515 68.868 0.157 0.000 1.186 491 T HN 0.759 nan 8.240 nan 0.000 0.499 492 I N 2.830 123.551 120.570 0.251 0.000 2.498 492 I HA 0.381 4.550 4.170 -0.002 0.000 0.290 492 I C 0.713 176.964 176.117 0.225 0.000 1.032 492 I CA -0.941 60.502 61.300 0.239 0.000 1.073 492 I CB 2.215 40.317 38.000 0.169 0.000 1.251 492 I HN 0.737 nan 8.210 nan 0.000 0.426 493 S N 3.868 119.737 115.700 0.282 0.000 2.572 493 S HA 0.110 4.579 4.470 -0.002 0.000 0.267 493 S C -0.216 174.452 174.600 0.114 0.000 1.361 493 S CA -0.309 58.026 58.200 0.224 0.000 1.009 493 S CB 0.753 64.132 63.200 0.298 0.000 0.888 493 S HN 0.705 nan 8.310 nan 0.000 0.553 494 N N 1.540 120.288 118.700 0.080 0.000 2.504 494 N HA 0.468 5.207 4.740 -0.002 0.000 0.280 494 N C -2.895 172.639 175.510 0.040 0.000 1.052 494 N CA -1.703 51.367 53.050 0.032 0.000 0.887 494 N CB 1.084 39.567 38.487 -0.008 0.000 1.323 494 N HN 0.551 nan 8.380 nan 0.000 0.509 495 P HA 0.103 nan 4.420 nan 0.000 0.268 495 P C -0.516 176.804 177.300 0.033 0.000 1.208 495 P CA -0.045 63.072 63.100 0.028 0.000 0.777 495 P CB 0.167 31.882 31.700 0.025 0.000 0.875 496 T N 2.763 117.338 114.554 0.035 0.000 2.871 496 T HA 0.062 4.411 4.350 -0.002 0.000 0.296 496 T C 1.034 175.693 174.700 -0.068 0.000 0.998 496 T CA 0.258 62.367 62.100 0.015 0.000 1.162 496 T CB 0.777 69.689 68.868 0.073 0.000 0.947 496 T HN 0.602 nan 8.240 nan 0.000 0.536 497 R N 1.365 121.793 120.500 -0.120 0.000 3.464 497 R HA 0.016 4.355 4.340 -0.002 0.000 0.053 497 R C -0.503 175.550 176.300 -0.413 0.000 0.786 497 R CA -0.206 55.723 56.100 -0.285 0.000 2.479 497 R CB 0.520 30.640 30.300 -0.301 0.000 1.406 497 R HN 0.624 nan 8.270 nan 0.000 0.473 498 H N 0.931 119.988 119.070 -0.020 0.000 2.472 498 H HA 0.468 5.023 4.556 -0.001 0.000 0.338 498 H C -0.807 174.483 175.328 -0.064 0.000 1.133 498 H CA -0.405 55.594 56.048 -0.082 0.000 1.216 498 H CB 2.304 31.992 29.762 -0.124 0.000 1.497 498 H HN -0.116 nan 8.280 nan 0.000 0.500 499 V N 3.620 123.538 119.914 0.006 0.000 2.581 499 V HA 0.219 4.338 4.120 -0.002 0.000 0.303 499 V C -0.860 175.187 176.094 -0.078 0.000 1.041 499 V CA -0.735 61.605 62.300 0.067 0.000 0.907 499 V CB 1.407 33.268 31.823 0.064 0.000 0.994 499 V HN 0.597 nan 8.190 nan 0.000 0.442 500 Y N 1.752 122.192 120.300 0.233 0.000 2.328 500 Y HA 0.545 5.094 4.550 -0.001 0.000 0.337 500 Y C 0.662 176.701 175.900 0.230 0.000 0.966 500 Y CA -0.692 57.532 58.100 0.207 0.000 1.136 500 Y CB 1.987 40.507 38.460 0.100 0.000 1.170 500 Y HN 0.675 nan 8.280 nan 0.000 0.470 501 T N -0.085 114.719 114.554 0.416 0.000 2.779 501 T HA 0.726 5.075 4.350 -0.002 0.000 0.280 501 T C 0.118 174.983 174.700 0.274 0.000 0.987 501 T CA -0.904 61.406 62.100 0.350 0.000 0.966 501 T CB 1.383 70.534 68.868 0.471 0.000 0.933 501 T HN 0.836 nan 8.240 nan 0.000 0.442 502 G N 1.202 110.059 108.800 0.094 0.000 2.368 502 G HA2 0.635 4.594 3.960 -0.002 0.000 0.320 502 G HA3 0.635 4.594 3.960 -0.002 0.000 0.320 502 G C 0.148 174.953 174.900 -0.160 0.000 1.158 502 G CA -0.510 44.612 45.100 0.036 0.000 0.912 502 G HN 1.052 nan 8.290 nan 0.000 0.456 503 G N 0.826 109.500 108.800 -0.209 0.000 3.356 503 G HA2 0.508 4.467 3.960 -0.002 0.000 0.178 503 G HA3 0.508 4.467 3.960 -0.002 0.000 0.178 503 G C -0.478 174.371 174.900 -0.084 0.000 1.175 503 G CA -0.535 44.397 45.100 -0.280 0.000 0.840 503 G HN 0.633 nan 8.290 nan 0.000 0.658 504 K N 0.314 120.646 120.400 -0.114 0.000 2.316 504 K HA 0.486 4.805 4.320 -0.002 0.000 0.267 504 K C 0.538 177.066 176.600 -0.120 0.000 1.025 504 K CA 0.248 56.362 56.287 -0.289 0.000 0.896 504 K CB 0.525 32.655 32.500 -0.618 0.000 1.124 504 K HN 1.180 nan 8.250 nan 0.000 0.451 505 G N 2.494 111.254 108.800 -0.066 0.000 2.176 505 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.253 505 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.253 505 G C -0.331 174.588 174.900 0.032 0.000 0.979 505 G CA 0.026 45.120 45.100 -0.011 0.000 0.641 505 G HN 0.787 nan 8.290 nan 0.000 0.530 506 C N -0.181 119.156 119.300 0.062 0.000 3.218 506 C HA 0.551 5.010 4.460 -0.002 0.000 0.420 506 C C -0.460 174.601 174.990 0.119 0.000 0.987 506 C CA -0.192 58.856 59.018 0.050 0.000 1.196 506 C CB 0.928 28.681 27.740 0.023 0.000 1.576 506 C HN 0.857 nan 8.230 nan 0.000 0.594 507 V N 6.217 126.126 119.914 -0.008 0.000 2.427 507 V HA 0.499 4.619 4.120 -0.002 0.000 0.286 507 V C 0.147 176.220 176.094 -0.035 0.000 1.034 507 V CA -0.265 62.067 62.300 0.053 0.000 0.893 507 V CB 1.591 33.376 31.823 -0.063 0.000 0.982 507 V HN 0.835 nan 8.190 nan 0.000 0.452 508 K N 3.014 123.452 120.400 0.064 0.000 2.156 508 K HA 0.784 5.103 4.320 -0.002 0.000 0.250 508 K C -1.250 175.151 176.600 -0.331 0.000 0.955 508 K CA -0.707 55.423 56.287 -0.261 0.000 0.855 508 K CB 2.277 34.496 32.500 -0.468 0.000 1.101 508 K HN 0.457 nan 8.250 nan 0.000 0.434 509 V N 1.876 121.396 119.914 -0.656 0.000 2.487 509 V HA 0.445 4.564 4.120 -0.002 0.000 0.298 509 V C -1.339 174.352 176.094 -0.671 0.000 1.028 509 V CA -0.993 60.936 62.300 -0.618 0.000 0.860 509 V CB 0.760 32.269 31.823 -0.523 0.000 0.991 509 V HN 0.700 nan 8.190 nan 0.000 0.427 510 W N 1.578 122.765 121.300 -0.189 0.000 2.785 510 W HA 0.579 5.238 4.660 -0.002 0.000 0.333 510 W C -0.517 175.977 176.519 -0.042 0.000 1.062 510 W CA -0.552 56.739 57.345 -0.090 0.000 1.233 510 W CB 1.373 30.776 29.460 -0.095 0.000 1.413 510 W HN 0.448 nan 8.180 nan 0.000 0.489 511 D N 3.687 124.190 120.400 0.171 0.000 2.427 511 D HA 0.206 4.845 4.640 -0.002 0.000 0.226 511 D C 0.499 176.770 176.300 -0.049 0.000 1.076 511 D CA -0.403 53.587 54.000 -0.016 0.000 0.849 511 D CB 0.985 41.806 40.800 0.035 0.000 1.052 511 D HN 0.548 nan 8.370 nan 0.000 0.515 512 I N 1.056 121.535 120.570 -0.152 0.000 3.810 512 I HA 0.085 4.254 4.170 -0.002 0.000 0.322 512 I C 1.214 177.192 176.117 -0.231 0.000 1.288 512 I CA -0.326 60.872 61.300 -0.170 0.000 1.143 512 I CB 0.053 37.918 38.000 -0.225 0.000 1.012 512 I HN 0.086 nan 8.210 nan 0.000 0.423 513 S N 1.513 117.022 115.700 -0.319 0.000 2.341 513 S HA -0.143 4.326 4.470 -0.002 0.000 0.204 513 S C 1.617 176.060 174.600 -0.262 0.000 1.038 513 S CA 1.271 59.263 58.200 -0.347 0.000 1.013 513 S CB -1.022 61.907 63.200 -0.451 0.000 0.994 513 S HN 0.636 nan 8.310 nan 0.000 0.430 514 H N 4.344 123.393 119.070 -0.036 0.000 2.497 514 H HA -0.005 4.550 4.556 -0.002 0.000 0.294 514 H C 0.145 175.466 175.328 -0.012 0.000 1.056 514 H CA 1.590 57.629 56.048 -0.017 0.000 1.124 514 H CB -2.624 27.131 29.762 -0.012 0.000 1.407 514 H HN 0.489 nan 8.280 nan 0.000 0.617 515 P HA -0.408 nan 4.420 nan 0.000 0.283 515 P C 1.760 179.093 177.300 0.055 0.000 0.832 515 P CA 3.064 66.235 63.100 0.117 0.000 0.944 515 P CB -1.284 30.553 31.700 0.229 0.000 0.928 516 G N -0.708 108.121 108.800 0.048 0.000 3.111 516 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.230 516 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.230 516 G C 0.359 175.306 174.900 0.080 0.000 1.225 516 G CA 1.160 46.279 45.100 0.031 0.000 0.907 516 G HN 0.868 nan 8.290 nan 0.000 0.542 517 N N 1.690 120.420 118.700 0.051 0.000 2.406 517 N HA 0.500 5.239 4.740 -0.002 0.000 0.251 517 N C 0.641 176.193 175.510 0.070 0.000 1.069 517 N CA 0.388 53.465 53.050 0.045 0.000 0.947 517 N CB 0.897 39.388 38.487 0.007 0.000 1.111 517 N HN 0.654 nan 8.380 nan 0.000 0.497 518 K N -0.564 119.897 120.400 0.101 0.000 3.199 518 K HA 0.122 4.441 4.320 -0.002 0.000 0.181 518 K C -0.952 175.842 176.600 0.323 0.000 1.067 518 K CA -0.503 55.877 56.287 0.156 0.000 1.021 518 K CB -0.680 31.850 32.500 0.051 0.000 0.688 518 K HN 0.325 nan 8.250 nan 0.000 0.415 519 S N 0.666 116.519 115.700 0.256 0.000 2.537 519 S HA 0.732 5.201 4.470 -0.002 0.000 0.301 519 S C -2.718 171.838 174.600 -0.074 0.000 1.092 519 S CA -1.290 56.997 58.200 0.146 0.000 1.048 519 S CB 1.747 64.961 63.200 0.024 0.000 1.053 519 S HN 0.033 nan 8.310 nan 0.000 0.501 520 P HA 0.206 nan 4.420 nan 0.000 0.275 520 P C 1.042 178.079 177.300 -0.437 0.000 1.228 520 P CA -0.713 61.831 63.100 -0.926 0.000 0.786 520 P CB 0.734 31.671 31.700 -1.271 0.000 0.927 521 V N -1.040 118.666 119.914 -0.348 0.000 3.471 521 V HA 0.219 4.338 4.120 -0.002 0.000 0.258 521 V C 0.686 176.654 176.094 -0.210 0.000 1.192 521 V CA 0.875 63.065 62.300 -0.184 0.000 1.116 521 V CB -0.173 31.617 31.823 -0.056 0.000 0.792 521 V HN 0.601 nan 8.190 nan 0.000 0.459 522 S N -0.241 115.276 115.700 -0.304 0.000 2.643 522 S HA 0.635 5.104 4.470 -0.002 0.000 0.270 522 S C -1.788 172.612 174.600 -0.334 0.000 1.166 522 S CA -0.338 57.704 58.200 -0.263 0.000 0.815 522 S CB 2.003 65.077 63.200 -0.211 0.000 1.139 522 S HN 0.862 nan 8.310 nan 0.000 0.472 523 Q N 1.573 121.208 119.800 -0.276 0.000 2.435 523 Q HA 0.647 4.986 4.340 -0.002 0.000 0.282 523 Q C -1.933 173.881 176.000 -0.309 0.000 1.020 523 Q CA -1.040 54.582 55.803 -0.301 0.000 0.820 523 Q CB 1.353 29.919 28.738 -0.287 0.000 1.436 523 Q HN 0.584 nan 8.270 nan 0.000 0.395 524 L N 2.232 123.197 121.223 -0.431 0.000 2.316 524 L HA 0.516 4.856 4.340 -0.002 0.000 0.280 524 L C -1.011 175.608 176.870 -0.418 0.000 1.006 524 L CA -0.930 53.430 54.840 -0.800 0.000 0.836 524 L CB 1.391 42.511 42.059 -1.564 0.000 1.221 524 L HN 0.599 nan 8.230 nan 0.000 0.418 525 D N 1.920 122.263 120.400 -0.095 0.000 2.225 525 D HA 0.231 4.870 4.640 -0.002 0.000 0.248 525 D C -0.161 176.280 176.300 0.236 0.000 1.096 525 D CA -0.289 53.745 54.000 0.057 0.000 0.863 525 D CB 2.055 42.888 40.800 0.054 0.000 1.156 525 D HN 0.421 nan 8.370 nan 0.000 0.450 526 C N 1.893 121.297 119.300 0.172 0.000 2.689 526 C HA -0.012 4.447 4.460 -0.002 0.000 0.409 526 C C 2.256 177.312 174.990 0.109 0.000 1.293 526 C CA -0.615 58.506 59.018 0.172 0.000 2.136 526 C CB 0.164 27.972 27.740 0.113 0.000 2.719 526 C HN 0.669 nan 8.230 nan 0.000 0.644 527 L N 2.585 123.858 121.223 0.083 0.000 2.017 527 L HA -0.045 4.294 4.340 -0.002 0.000 0.208 527 L C 1.086 177.977 176.870 0.035 0.000 1.073 527 L CA 1.849 56.717 54.840 0.046 0.000 0.745 527 L CB -0.705 41.368 42.059 0.023 0.000 0.894 527 L HN 0.815 nan 8.230 nan 0.000 0.432 528 N N -0.372 118.350 118.700 0.036 0.000 2.437 528 N HA 0.049 4.788 4.740 -0.002 0.000 0.243 528 N C 0.949 176.470 175.510 0.018 0.000 1.041 528 N CA -0.081 52.986 53.050 0.027 0.000 0.940 528 N CB 0.842 39.347 38.487 0.031 0.000 1.133 528 N HN -0.017 nan 8.380 nan 0.000 0.506 529 R N 2.121 122.626 120.500 0.007 0.000 2.170 529 R HA -0.075 4.264 4.340 -0.002 0.000 0.242 529 R C 0.097 176.370 176.300 -0.046 0.000 1.145 529 R CA 1.511 57.605 56.100 -0.011 0.000 0.984 529 R CB -0.091 30.202 30.300 -0.011 0.000 0.869 529 R HN 0.614 nan 8.270 nan 0.000 0.455 530 D N -0.454 119.925 120.400 -0.035 0.000 2.339 530 D HA 0.036 4.675 4.640 -0.002 0.000 0.217 530 D C -0.441 175.820 176.300 -0.065 0.000 1.050 530 D CA 0.116 54.077 54.000 -0.065 0.000 0.856 530 D CB -0.116 40.684 40.800 0.001 0.000 0.922 530 D HN 0.066 nan 8.370 nan 0.000 0.518 531 N N 0.981 119.668 118.700 -0.021 0.000 2.442 531 N HA 0.014 4.753 4.740 -0.002 0.000 0.265 531 N C -0.509 175.014 175.510 0.021 0.000 1.138 531 N CA -0.044 53.038 53.050 0.053 0.000 0.956 531 N CB 0.256 38.785 38.487 0.070 0.000 1.067 531 N HN 0.035 nan 8.380 nan 0.000 0.474 532 Y N 1.942 122.272 120.300 0.050 0.000 2.465 532 Y HA 0.170 4.719 4.550 -0.002 0.000 0.331 532 Y C 1.139 177.071 175.900 0.054 0.000 1.102 532 Y CA -0.057 58.070 58.100 0.044 0.000 1.358 532 Y CB 0.393 38.874 38.460 0.034 0.000 1.213 532 Y HN 0.320 nan 8.280 nan 0.000 0.525 533 I N 5.147 125.808 120.570 0.152 0.000 2.496 533 I HA 0.112 4.281 4.170 -0.002 0.000 0.285 533 I C 0.947 177.144 176.117 0.133 0.000 1.080 533 I CA -0.070 61.305 61.300 0.125 0.000 1.404 533 I CB 0.831 38.882 38.000 0.085 0.000 1.403 533 I HN 0.636 nan 8.210 nan 0.000 0.539 534 R N 2.662 123.241 120.500 0.132 0.000 2.316 534 R HA 0.298 4.637 4.340 -0.002 0.000 0.201 534 R C 0.080 176.446 176.300 0.109 0.000 0.888 534 R CA 0.189 56.365 56.100 0.127 0.000 1.041 534 R CB 0.591 31.003 30.300 0.188 0.000 1.115 534 R HN 0.604 nan 8.270 nan 0.000 0.559 535 S N 0.062 115.826 115.700 0.107 0.000 2.535 535 S HA 0.496 4.965 4.470 -0.002 0.000 0.272 535 S C -1.426 173.229 174.600 0.091 0.000 1.149 535 S CA -0.670 57.590 58.200 0.101 0.000 0.888 535 S CB 1.109 64.376 63.200 0.112 0.000 1.110 535 S HN 0.328 nan 8.310 nan 0.000 0.463 536 C N 3.304 122.657 119.300 0.087 0.000 2.782 536 C HA 0.904 5.363 4.460 -0.002 0.000 0.328 536 C C -1.415 173.609 174.990 0.056 0.000 1.145 536 C CA -1.000 58.059 59.018 0.068 0.000 1.358 536 C CB 1.251 29.027 27.740 0.060 0.000 1.841 536 C HN 0.765 nan 8.230 nan 0.000 0.477 537 K N 2.605 123.024 120.400 0.032 0.000 2.464 537 K HA 0.637 4.956 4.320 -0.002 0.000 0.253 537 K C -1.177 175.406 176.600 -0.028 0.000 0.933 537 K CA -0.418 55.886 56.287 0.028 0.000 0.801 537 K CB 2.478 35.020 32.500 0.069 0.000 1.271 537 K HN 0.818 nan 8.250 nan 0.000 0.430 538 L N 2.581 123.776 121.223 -0.048 0.000 2.357 538 L HA 0.403 4.742 4.340 -0.002 0.000 0.273 538 L C 0.402 177.268 176.870 -0.007 0.000 1.080 538 L CA -0.895 53.898 54.840 -0.078 0.000 0.803 538 L CB 0.585 42.582 42.059 -0.103 0.000 1.174 538 L HN 0.291 nan 8.230 nan 0.000 0.443 539 L N 3.388 124.608 121.223 -0.005 0.000 2.439 539 L HA 0.126 4.465 4.340 -0.002 0.000 0.269 539 L C -1.234 175.651 176.870 0.024 0.000 1.179 539 L CA -1.511 53.342 54.840 0.021 0.000 0.828 539 L CB 0.412 42.484 42.059 0.021 0.000 1.106 539 L HN 0.418 nan 8.230 nan 0.000 0.467 540 P HA -0.239 nan 4.420 nan 0.000 0.219 540 P C 0.586 177.905 177.300 0.032 0.000 1.153 540 P CA 1.507 64.630 63.100 0.038 0.000 0.865 540 P CB -0.015 31.709 31.700 0.040 0.000 0.788 541 D N -2.116 118.301 120.400 0.028 0.000 2.325 541 D HA 0.104 4.743 4.640 -0.002 0.000 0.234 541 D C 1.374 177.695 176.300 0.035 0.000 1.122 541 D CA 0.320 54.338 54.000 0.030 0.000 0.850 541 D CB -1.300 39.515 40.800 0.025 0.000 0.921 541 D HN 0.214 nan 8.370 nan 0.000 0.513 542 G N -0.303 108.517 108.800 0.034 0.000 2.230 542 G HA2 -0.431 3.528 3.960 -0.002 0.000 0.270 542 G HA3 -0.431 3.528 3.960 -0.002 0.000 0.270 542 G C 1.116 176.032 174.900 0.027 0.000 0.987 542 G CA 0.742 45.865 45.100 0.039 0.000 0.664 542 G HN 0.510 nan 8.290 nan 0.000 0.539 543 C N 0.357 119.671 119.300 0.023 0.000 2.696 543 C HA 0.445 4.904 4.460 -0.002 0.000 0.264 543 C C 1.245 176.249 174.990 0.024 0.000 1.288 543 C CA 0.779 59.813 59.018 0.028 0.000 1.717 543 C CB -0.701 27.058 27.740 0.031 0.000 1.893 543 C HN 0.531 nan 8.230 nan 0.000 0.577 544 T N 1.149 115.707 114.554 0.007 0.000 2.881 544 T HA 0.546 4.895 4.350 -0.002 0.000 0.290 544 T C -1.102 173.587 174.700 -0.019 0.000 1.000 544 T CA -0.179 61.931 62.100 0.018 0.000 0.978 544 T CB 2.113 70.994 68.868 0.022 0.000 0.997 544 T HN 0.007 nan 8.240 nan 0.000 0.443 545 L N 3.694 124.926 121.223 0.015 0.000 2.333 545 L HA 0.709 5.048 4.340 -0.002 0.000 0.280 545 L C -1.404 175.514 176.870 0.079 0.000 1.004 545 L CA -0.670 54.153 54.840 -0.030 0.000 0.820 545 L CB 0.888 42.854 42.059 -0.155 0.000 1.247 545 L HN 0.561 nan 8.230 nan 0.000 0.416 546 I N 5.416 126.010 120.570 0.040 0.000 2.353 546 I HA 0.464 4.633 4.170 -0.002 0.000 0.293 546 I C -0.504 175.660 176.117 0.079 0.000 0.992 546 I CA -0.224 61.110 61.300 0.057 0.000 1.268 546 I CB 1.689 39.695 38.000 0.010 0.000 1.387 546 I HN 0.235 nan 8.210 nan 0.000 0.478 547 V N 5.142 125.127 119.914 0.119 0.000 2.588 547 V HA 0.884 5.003 4.120 -0.002 0.000 0.304 547 V C 0.259 176.405 176.094 0.085 0.000 1.042 547 V CA -0.479 61.897 62.300 0.126 0.000 0.877 547 V CB 1.565 33.517 31.823 0.217 0.000 0.996 547 V HN 0.891 nan 8.190 nan 0.000 0.425 548 G N 1.639 110.486 108.800 0.078 0.000 2.619 548 G HA2 0.886 4.845 3.960 -0.002 0.000 0.296 548 G HA3 0.886 4.845 3.960 -0.002 0.000 0.296 548 G C -0.350 174.606 174.900 0.093 0.000 1.334 548 G CA -0.030 45.108 45.100 0.064 0.000 0.934 548 G HN 1.201 nan 8.290 nan 0.000 0.476 549 G N -0.803 108.052 108.800 0.093 0.000 2.474 549 G HA2 0.368 4.328 3.960 -0.002 0.000 0.234 549 G HA3 0.368 4.328 3.960 -0.002 0.000 0.234 549 G C -1.107 173.868 174.900 0.125 0.000 1.204 549 G CA -0.652 44.527 45.100 0.130 0.000 0.939 549 G HN 0.544 nan 8.290 nan 0.000 0.491 550 E N 1.054 121.350 120.200 0.160 0.000 2.148 550 E HA 0.536 4.885 4.350 -0.002 0.000 0.308 550 E C 0.105 176.773 176.600 0.114 0.000 1.278 550 E CA 0.383 56.875 56.400 0.153 0.000 1.368 550 E CB 0.312 30.128 29.700 0.193 0.000 1.229 550 E HN 0.799 nan 8.360 nan 0.000 0.494 551 A N 0.003 122.869 122.820 0.076 0.000 2.586 551 A HA 0.327 4.646 4.320 -0.002 0.000 0.291 551 A C 0.432 178.035 177.584 0.031 0.000 1.062 551 A CA -0.710 51.359 52.037 0.054 0.000 0.666 551 A CB 1.101 20.134 19.000 0.055 0.000 1.281 551 A HN 0.149 nan 8.150 nan 0.000 0.421 552 S N 0.147 115.862 115.700 0.024 0.000 2.515 552 S HA 0.082 4.551 4.470 -0.002 0.000 0.231 552 S C 0.931 175.533 174.600 0.004 0.000 0.987 552 S CA 1.346 59.558 58.200 0.020 0.000 0.936 552 S CB -0.410 62.804 63.200 0.024 0.000 0.766 552 S HN 1.254 nan 8.310 nan 0.000 0.528 553 T N 0.112 114.656 114.554 -0.017 0.000 2.855 553 T HA 0.667 5.016 4.350 -0.002 0.000 0.281 553 T C -0.497 174.151 174.700 -0.086 0.000 1.007 553 T CA -0.882 61.176 62.100 -0.070 0.000 1.009 553 T CB 1.101 69.922 68.868 -0.079 0.000 0.983 553 T HN 0.018 nan 8.240 nan 0.000 0.455 554 L N 2.739 123.851 121.223 -0.185 0.000 2.264 554 L HA 0.450 4.789 4.340 -0.002 0.000 0.289 554 L C 0.292 177.044 176.870 -0.197 0.000 1.044 554 L CA -0.776 53.950 54.840 -0.190 0.000 0.807 554 L CB 1.392 43.251 42.059 -0.333 0.000 1.192 554 L HN 0.727 nan 8.230 nan 0.000 0.425 555 S N 4.256 119.902 115.700 -0.089 0.000 2.499 555 S HA 0.510 4.979 4.470 -0.002 0.000 0.279 555 S C -0.257 174.282 174.600 -0.101 0.000 1.219 555 S CA -0.506 57.613 58.200 -0.135 0.000 1.062 555 S CB 1.626 64.796 63.200 -0.050 0.000 0.978 555 S HN 0.537 nan 8.310 nan 0.000 0.489 556 I N 2.092 122.534 120.570 -0.214 0.000 2.339 556 I HA 0.573 4.742 4.170 -0.002 0.000 0.290 556 I C -1.623 174.386 176.117 -0.180 0.000 0.994 556 I CA -0.759 60.472 61.300 -0.115 0.000 1.191 556 I CB 0.603 38.544 38.000 -0.100 0.000 1.343 556 I HN 0.591 nan 8.210 nan 0.000 0.458 557 W N 6.182 127.449 121.300 -0.056 0.000 2.429 557 W HA 0.352 5.012 4.660 -0.001 0.000 0.314 557 W C -0.355 176.141 176.519 -0.039 0.000 1.062 557 W CA -0.249 57.071 57.345 -0.042 0.000 1.211 557 W CB 1.204 30.643 29.460 -0.033 0.000 1.305 557 W HN 0.456 nan 8.180 nan 0.000 0.476 558 D N 3.295 123.793 120.400 0.164 0.000 2.317 558 D HA 0.179 4.818 4.640 -0.002 0.000 0.252 558 D C 0.207 176.592 176.300 0.142 0.000 1.174 558 D CA 0.121 54.187 54.000 0.109 0.000 0.866 558 D CB 0.938 41.767 40.800 0.049 0.000 1.127 558 D HN 0.416 nan 8.370 nan 0.000 0.467 559 L N 3.107 124.390 121.223 0.099 0.000 2.769 559 L HA 0.324 4.663 4.340 -0.002 0.000 0.240 559 L C 1.828 178.727 176.870 0.048 0.000 1.163 559 L CA -0.250 54.635 54.840 0.075 0.000 0.962 559 L CB 0.199 42.292 42.059 0.057 0.000 1.258 559 L HN 0.417 nan 8.230 nan 0.000 0.513 560 A N 0.703 123.551 122.820 0.046 0.000 1.930 560 A HA 0.290 4.609 4.320 -0.002 0.000 0.215 560 A C 1.397 178.999 177.584 0.031 0.000 1.176 560 A CA 1.065 53.124 52.037 0.036 0.000 0.632 560 A CB -0.052 18.968 19.000 0.033 0.000 0.819 560 A HN 0.299 nan 8.150 nan 0.000 0.445 561 A N -0.129 122.709 122.820 0.031 0.000 2.394 561 A HA 0.595 4.914 4.320 -0.002 0.000 0.333 561 A C -1.166 176.431 177.584 0.021 0.000 1.397 561 A CA -1.398 50.654 52.037 0.024 0.000 0.884 561 A CB 0.191 19.204 19.000 0.022 0.000 1.147 561 A HN 0.109 nan 8.150 nan 0.000 0.505 562 P HA -0.231 nan 4.420 nan 0.000 0.234 562 P C 0.692 177.989 177.300 -0.005 0.000 1.141 562 P CA 1.821 64.925 63.100 0.006 0.000 0.913 562 P CB -0.327 31.378 31.700 0.008 0.000 0.748 563 T N 1.998 116.556 114.554 0.007 0.000 2.794 563 T HA 0.292 4.641 4.350 -0.002 0.000 0.296 563 T C -2.177 172.553 174.700 0.049 0.000 0.949 563 T CA -1.229 60.880 62.100 0.015 0.000 1.101 563 T CB 0.631 69.511 68.868 0.020 0.000 0.905 563 T HN 0.069 nan 8.240 nan 0.000 0.516 564 P HA 0.273 nan 4.420 nan 0.000 0.271 564 P C -0.655 176.810 177.300 0.275 0.000 1.218 564 P CA -0.526 62.680 63.100 0.176 0.000 0.780 564 P CB 0.707 32.486 31.700 0.132 0.000 0.901 565 R N 1.769 122.455 120.500 0.310 0.000 2.651 565 R HA 0.623 4.962 4.340 -0.002 0.000 0.278 565 R C -0.522 175.734 176.300 -0.073 0.000 1.010 565 R CA -1.142 55.053 56.100 0.158 0.000 0.896 565 R CB 1.171 31.492 30.300 0.034 0.000 1.211 565 R HN 0.374 nan 8.270 nan 0.000 0.456 566 I N 3.446 123.656 120.570 -0.600 0.000 2.471 566 I HA 0.054 4.223 4.170 -0.002 0.000 0.286 566 I C 0.787 176.647 176.117 -0.429 0.000 1.079 566 I CA -0.118 60.626 61.300 -0.927 0.000 1.398 566 I CB 0.802 37.998 38.000 -1.340 0.000 1.403 566 I HN 0.937 nan 8.210 nan 0.000 0.530 567 K N 6.727 126.930 120.400 -0.329 0.000 2.370 567 K HA 0.472 4.791 4.320 -0.002 0.000 0.194 567 K C -0.087 176.403 176.600 -0.184 0.000 1.070 567 K CA 0.074 56.246 56.287 -0.192 0.000 0.998 567 K CB 0.623 33.056 32.500 -0.111 0.000 0.911 567 K HN 0.569 nan 8.250 nan 0.000 0.533 568 A N 1.256 123.937 122.820 -0.231 0.000 2.574 568 A HA 0.501 4.820 4.320 -0.002 0.000 0.297 568 A C -1.734 175.704 177.584 -0.244 0.000 1.062 568 A CA -0.848 51.068 52.037 -0.201 0.000 0.686 568 A CB 1.473 20.377 19.000 -0.161 0.000 1.285 568 A HN 0.148 nan 8.150 nan 0.000 0.403 569 E N 1.646 121.718 120.200 -0.213 0.000 2.176 569 E HA 0.462 4.811 4.350 -0.002 0.000 0.267 569 E C -1.261 175.188 176.600 -0.251 0.000 0.893 569 E CA -0.391 55.877 56.400 -0.221 0.000 0.761 569 E CB 1.871 31.471 29.700 -0.167 0.000 1.133 569 E HN 0.569 nan 8.360 nan 0.000 0.409 570 L N 2.369 123.357 121.223 -0.391 0.000 2.265 570 L HA 0.354 4.693 4.340 -0.002 0.000 0.289 570 L C 0.206 176.820 176.870 -0.428 0.000 1.033 570 L CA -0.445 54.000 54.840 -0.658 0.000 0.814 570 L CB 1.049 42.225 42.059 -1.471 0.000 1.203 570 L HN 0.243 nan 8.230 nan 0.000 0.423 571 T N 1.584 116.067 114.554 -0.119 0.000 2.767 571 T HA 0.252 4.601 4.350 -0.002 0.000 0.284 571 T C 0.087 174.914 174.700 0.212 0.000 0.973 571 T CA -0.202 61.920 62.100 0.036 0.000 0.996 571 T CB 1.604 70.495 68.868 0.038 0.000 0.927 571 T HN 0.541 nan 8.240 nan 0.000 0.456 572 S N 1.145 116.939 115.700 0.157 0.000 2.654 572 S HA 0.384 4.853 4.470 -0.002 0.000 0.283 572 S C 1.537 176.195 174.600 0.096 0.000 1.180 572 S CA -0.642 57.668 58.200 0.184 0.000 1.021 572 S CB 0.837 64.128 63.200 0.151 0.000 1.018 572 S HN 0.757 nan 8.310 nan 0.000 0.532 573 S N 2.389 118.134 115.700 0.075 0.000 2.446 573 S HA 0.252 4.721 4.470 -0.002 0.000 0.225 573 S C 0.832 175.450 174.600 0.030 0.000 1.016 573 S CA 0.224 58.448 58.200 0.039 0.000 0.943 573 S CB -0.453 62.759 63.200 0.021 0.000 0.786 573 S HN 0.911 nan 8.310 nan 0.000 0.508 574 A N 3.403 126.242 122.820 0.032 0.000 2.401 574 A HA 0.512 4.831 4.320 -0.002 0.000 0.259 574 A C -0.856 176.730 177.584 0.003 0.000 1.103 574 A CA -1.588 50.453 52.037 0.007 0.000 0.789 574 A CB 0.233 19.224 19.000 -0.015 0.000 1.035 574 A HN 0.275 nan 8.150 nan 0.000 0.491 575 P HA 0.015 nan 4.420 nan 0.000 0.222 575 P C 0.301 177.598 177.300 -0.006 0.000 1.147 575 P CA 1.908 65.012 63.100 0.006 0.000 0.790 575 P CB 0.157 31.868 31.700 0.018 0.000 0.780 576 A N -1.482 121.296 122.820 -0.070 0.000 2.606 576 A HA 0.529 4.848 4.320 -0.002 0.000 0.293 576 A C -1.364 176.076 177.584 -0.239 0.000 1.082 576 A CA -0.525 51.445 52.037 -0.112 0.000 0.685 576 A CB 1.094 20.050 19.000 -0.075 0.000 1.284 576 A HN 0.145 nan 8.150 nan 0.000 0.408 577 C N 1.144 120.362 119.300 -0.136 0.000 2.322 577 C HA 0.795 5.254 4.460 -0.002 0.000 0.324 577 C C -0.198 174.808 174.990 0.027 0.000 1.284 577 C CA -0.443 58.521 59.018 -0.090 0.000 1.606 577 C CB -0.399 27.354 27.740 0.022 0.000 2.251 577 C HN 0.769 nan 8.230 nan 0.000 0.502 578 Y N 3.357 123.692 120.300 0.058 0.000 2.442 578 Y HA 0.535 5.084 4.550 -0.002 0.000 0.250 578 Y C 1.073 177.003 175.900 0.050 0.000 1.113 578 Y CA 0.351 58.475 58.100 0.041 0.000 1.273 578 Y CB -0.186 38.290 38.460 0.026 0.000 1.138 578 Y HN 0.939 nan 8.280 nan 0.000 0.522 579 A N -0.165 122.779 122.820 0.207 0.000 2.590 579 A HA 0.659 4.978 4.320 -0.002 0.000 0.296 579 A C -1.847 175.828 177.584 0.151 0.000 1.050 579 A CA -0.596 51.540 52.037 0.164 0.000 0.697 579 A CB 0.533 19.629 19.000 0.161 0.000 1.277 579 A HN 0.071 nan 8.150 nan 0.000 0.411 580 L N 0.528 121.839 121.223 0.146 0.000 2.333 580 L HA 0.952 5.291 4.340 -0.002 0.000 0.263 580 L C 0.212 177.191 176.870 0.180 0.000 1.014 580 L CA -0.729 54.209 54.840 0.164 0.000 0.820 580 L CB 2.323 44.460 42.059 0.130 0.000 1.352 580 L HN 1.178 nan 8.230 nan 0.000 0.421 581 A N 2.069 125.035 122.820 0.244 0.000 2.549 581 A HA 0.820 5.139 4.320 -0.002 0.000 0.297 581 A C -1.334 176.447 177.584 0.330 0.000 1.061 581 A CA -0.463 51.726 52.037 0.254 0.000 0.690 581 A CB 1.589 20.722 19.000 0.220 0.000 1.287 581 A HN 0.426 nan 8.150 nan 0.000 0.402 582 I N 1.820 122.541 120.570 0.252 0.000 2.460 582 I HA 0.392 4.561 4.170 -0.002 0.000 0.298 582 I C 1.019 177.294 176.117 0.263 0.000 0.989 582 I CA -0.334 61.095 61.300 0.215 0.000 1.173 582 I CB 1.599 39.678 38.000 0.132 0.000 1.338 582 I HN 0.823 nan 8.210 nan 0.000 0.456 583 S N 5.554 121.409 115.700 0.259 0.000 2.579 583 S HA 0.231 4.700 4.470 -0.002 0.000 0.275 583 S C -1.807 172.885 174.600 0.153 0.000 1.345 583 S CA -0.778 57.578 58.200 0.260 0.000 1.031 583 S CB 0.562 63.902 63.200 0.234 0.000 0.892 583 S HN 0.469 nan 8.310 nan 0.000 0.529 584 P HA -0.089 nan 4.420 nan 0.000 0.219 584 P C 0.716 178.062 177.300 0.077 0.000 1.146 584 P CA 1.291 64.448 63.100 0.095 0.000 0.808 584 P CB -0.195 31.552 31.700 0.078 0.000 0.779 585 D N -2.300 118.145 120.400 0.074 0.000 2.340 585 D HA 0.024 4.663 4.640 -0.002 0.000 0.220 585 D C 0.498 176.825 176.300 0.046 0.000 1.039 585 D CA 0.220 54.252 54.000 0.054 0.000 0.866 585 D CB -0.535 40.293 40.800 0.047 0.000 0.913 585 D HN -0.082 nan 8.370 nan 0.000 0.523 586 S N -1.096 114.638 115.700 0.057 0.000 2.857 586 S HA -0.254 4.215 4.470 -0.002 0.000 0.268 586 S C 1.186 175.807 174.600 0.035 0.000 1.297 586 S CA 1.249 59.477 58.200 0.046 0.000 1.280 586 S CB -1.561 61.660 63.200 0.035 0.000 1.562 586 S HN 0.759 nan 8.310 nan 0.000 0.661 587 K N 0.224 120.642 120.400 0.030 0.000 2.243 587 K HA 0.368 4.687 4.320 -0.002 0.000 0.201 587 K C 0.382 176.983 176.600 0.001 0.000 1.051 587 K CA 0.760 57.060 56.287 0.022 0.000 0.970 587 K CB 0.341 32.853 32.500 0.020 0.000 0.755 587 K HN 0.293 nan 8.250 nan 0.000 0.465 588 V N 1.191 121.083 119.914 -0.037 0.000 2.735 588 V HA 0.268 4.387 4.120 -0.002 0.000 0.310 588 V C -1.143 174.846 176.094 -0.177 0.000 1.061 588 V CA -1.236 60.970 62.300 -0.157 0.000 0.913 588 V CB 1.712 33.343 31.823 -0.319 0.000 1.005 588 V HN 0.355 nan 8.190 nan 0.000 0.428 589 C N 5.575 124.780 119.300 -0.158 0.000 2.345 589 C HA 0.737 5.196 4.460 -0.002 0.000 0.323 589 C C -0.631 174.302 174.990 -0.096 0.000 1.276 589 C CA -0.740 58.250 59.018 -0.047 0.000 1.543 589 C CB -0.451 27.321 27.740 0.053 0.000 2.211 589 C HN 0.678 nan 8.230 nan 0.000 0.493 590 F N 4.258 124.308 119.950 0.168 0.000 2.410 590 F HA 0.480 5.006 4.527 -0.002 0.000 0.349 590 F C 0.785 176.682 175.800 0.160 0.000 1.117 590 F CA 0.050 58.147 58.000 0.162 0.000 1.104 590 F CB 1.508 40.575 39.000 0.112 0.000 1.122 590 F HN 0.571 nan 8.300 nan 0.000 0.483 591 S N 3.211 119.119 115.700 0.346 0.000 2.498 591 S HA 0.456 4.925 4.470 -0.002 0.000 0.317 591 S C -0.801 173.909 174.600 0.183 0.000 1.090 591 S CA -0.660 57.690 58.200 0.250 0.000 1.089 591 S CB 0.331 63.691 63.200 0.267 0.000 0.997 591 S HN 0.711 nan 8.310 nan 0.000 0.470 592 C N 5.486 124.869 119.300 0.139 0.000 2.464 592 C HA 0.414 4.873 4.460 -0.002 0.000 0.370 592 C C 0.773 175.758 174.990 -0.008 0.000 1.267 592 C CA -0.793 58.277 59.018 0.087 0.000 1.781 592 C CB -1.926 25.883 27.740 0.114 0.000 2.431 592 C HN 0.863 nan 8.230 nan 0.000 0.556 593 C N 2.946 122.224 119.300 -0.036 0.000 2.364 593 C HA 0.315 4.774 4.460 -0.002 0.000 0.356 593 C C 1.975 176.810 174.990 -0.259 0.000 1.201 593 C CA -0.333 58.607 59.018 -0.130 0.000 2.227 593 C CB 1.243 28.963 27.740 -0.033 0.000 2.387 593 C HN 1.018 nan 8.230 nan 0.000 0.546 594 S N 0.681 116.113 115.700 -0.447 0.000 2.469 594 S HA -0.177 4.293 4.470 -0.002 0.000 0.238 594 S C 0.848 175.412 174.600 -0.060 0.000 0.998 594 S CA 1.716 59.665 58.200 -0.418 0.000 0.957 594 S CB -0.468 62.518 63.200 -0.357 0.000 0.764 594 S HN 0.917 nan 8.310 nan 0.000 0.514 595 D N -0.345 120.035 120.400 -0.034 0.000 2.339 595 D HA 0.348 4.987 4.640 -0.002 0.000 0.217 595 D C 1.427 177.773 176.300 0.078 0.000 1.050 595 D CA 0.538 54.558 54.000 0.033 0.000 0.856 595 D CB -0.320 40.495 40.800 0.025 0.000 0.922 595 D HN 0.513 nan 8.370 nan 0.000 0.518 596 G N -0.151 108.702 108.800 0.089 0.000 2.308 596 G HA2 -0.278 3.682 3.960 -0.002 0.000 0.221 596 G HA3 -0.278 3.682 3.960 -0.002 0.000 0.221 596 G C 0.183 175.192 174.900 0.182 0.000 1.032 596 G CA -0.230 44.976 45.100 0.176 0.000 0.623 596 G HN 0.370 nan 8.290 nan 0.000 0.506 597 N N 1.386 120.147 118.700 0.101 0.000 2.508 597 N HA 0.451 5.190 4.740 -0.002 0.000 0.264 597 N C 0.325 175.868 175.510 0.055 0.000 1.216 597 N CA 0.042 53.131 53.050 0.066 0.000 0.943 597 N CB 0.543 39.041 38.487 0.017 0.000 1.113 597 N HN 0.272 nan 8.380 nan 0.000 0.447 598 I N 0.999 121.583 120.570 0.024 0.000 2.307 598 I HA 0.301 4.470 4.170 -0.002 0.000 0.289 598 I C 0.419 176.569 176.117 0.055 0.000 1.021 598 I CA -1.173 60.167 61.300 0.066 0.000 1.224 598 I CB -0.141 37.876 38.000 0.030 0.000 1.376 598 I HN 0.342 nan 8.210 nan 0.000 0.470 599 A N 7.048 129.908 122.820 0.066 0.000 2.320 599 A HA 0.604 4.924 4.320 -0.002 0.000 0.287 599 A C -0.126 177.429 177.584 -0.048 0.000 1.181 599 A CA -0.397 51.601 52.037 -0.064 0.000 0.831 599 A CB 0.599 19.611 19.000 0.021 0.000 1.102 599 A HN 0.483 nan 8.150 nan 0.000 0.513 600 V N 2.858 122.603 119.914 -0.282 0.000 2.328 600 V HA 0.305 4.424 4.120 -0.002 0.000 0.278 600 V C -0.956 174.879 176.094 -0.432 0.000 1.021 600 V CA -0.286 61.841 62.300 -0.289 0.000 0.838 600 V CB 0.290 31.956 31.823 -0.262 0.000 0.999 600 V HN 0.884 nan 8.190 nan 0.000 0.447 601 W N 2.514 123.691 121.300 -0.206 0.000 2.475 601 W HA 0.443 5.103 4.660 -0.001 0.000 0.317 601 W C 0.133 176.562 176.519 -0.150 0.000 1.046 601 W CA -0.532 56.727 57.345 -0.143 0.000 1.215 601 W CB 1.159 30.557 29.460 -0.103 0.000 1.335 601 W HN 0.490 nan 8.180 nan 0.000 0.471 602 D N 3.566 124.026 120.400 0.099 0.000 2.343 602 D HA 0.048 4.687 4.640 -0.002 0.000 0.255 602 D C 0.683 177.051 176.300 0.114 0.000 1.187 602 D CA 0.330 54.367 54.000 0.061 0.000 0.875 602 D CB 1.218 42.033 40.800 0.026 0.000 1.136 602 D HN 0.446 nan 8.370 nan 0.000 0.469 603 L N 3.241 124.516 121.223 0.086 0.000 2.095 603 L HA -0.130 4.209 4.340 -0.002 0.000 0.204 603 L C 2.088 179.017 176.870 0.098 0.000 1.080 603 L CA 0.579 55.466 54.840 0.078 0.000 0.759 603 L CB -0.443 41.648 42.059 0.054 0.000 0.914 603 L HN 0.561 nan 8.230 nan 0.000 0.439 604 H N 0.828 119.904 119.070 0.010 0.000 2.321 604 H HA -0.130 4.425 4.556 -0.002 0.000 0.300 604 H C 1.750 177.083 175.328 0.008 0.000 1.087 604 H CA 2.096 58.147 56.048 0.005 0.000 1.319 604 H CB -0.022 29.742 29.762 0.003 0.000 1.379 604 H HN 0.297 nan 8.280 nan 0.000 0.501 605 N N 0.212 118.876 118.700 -0.060 0.000 2.412 605 N HA 0.006 4.745 4.740 -0.002 0.000 0.184 605 N C -0.367 175.123 175.510 -0.033 0.000 1.101 605 N CA 0.377 53.361 53.050 -0.110 0.000 0.881 605 N CB 0.293 38.750 38.487 -0.050 0.000 0.969 605 N HN 0.331 nan 8.380 nan 0.000 0.459 606 Q N -0.290 119.526 119.800 0.025 0.000 2.463 606 Q HA -0.188 4.151 4.340 -0.002 0.000 0.299 606 Q C -0.817 175.307 176.000 0.207 0.000 1.353 606 Q CA 0.604 56.452 55.803 0.075 0.000 0.828 606 Q CB -1.925 26.803 28.738 -0.017 0.000 1.157 606 Q HN 0.260 nan 8.270 nan 0.000 0.436 607 T N -0.278 114.432 114.554 0.259 0.000 2.903 607 T HA 0.567 4.916 4.350 -0.002 0.000 0.299 607 T C -1.425 173.271 174.700 -0.008 0.000 1.093 607 T CA -0.826 61.390 62.100 0.195 0.000 1.002 607 T CB 1.257 70.145 68.868 0.034 0.000 1.127 607 T HN 0.232 nan 8.240 nan 0.000 0.488 608 L N 5.936 126.900 121.223 -0.432 0.000 2.385 608 L HA 0.400 4.739 4.340 -0.002 0.000 0.281 608 L C 1.226 177.816 176.870 -0.467 0.000 1.106 608 L CA 0.337 54.647 54.840 -0.883 0.000 0.856 608 L CB 0.641 42.057 42.059 -1.072 0.000 1.186 608 L HN 0.580 nan 8.230 nan 0.000 0.453 609 V N 3.758 123.431 119.914 -0.402 0.000 3.174 609 V HA 0.371 4.490 4.120 -0.002 0.000 0.254 609 V C 0.613 176.536 176.094 -0.284 0.000 1.120 609 V CA 0.778 62.917 62.300 -0.269 0.000 1.114 609 V CB -0.329 31.377 31.823 -0.194 0.000 0.756 609 V HN 0.941 nan 8.190 nan 0.000 0.467 610 R N -0.286 119.996 120.500 -0.363 0.000 2.753 610 R HA 0.452 4.791 4.340 -0.002 0.000 0.272 610 R C -1.923 174.120 176.300 -0.429 0.000 1.034 610 R CA -0.521 55.349 56.100 -0.383 0.000 0.869 610 R CB 0.982 31.026 30.300 -0.427 0.000 1.264 610 R HN 0.353 nan 8.270 nan 0.000 0.481 611 Q N 2.165 121.717 119.800 -0.414 0.000 2.337 611 Q HA 0.398 4.737 4.340 -0.002 0.000 0.270 611 Q C -1.389 174.344 176.000 -0.446 0.000 1.043 611 Q CA -0.751 54.835 55.803 -0.362 0.000 0.794 611 Q CB 2.237 30.847 28.738 -0.215 0.000 1.281 611 Q HN 0.409 nan 8.270 nan 0.000 0.446 612 F N 2.291 122.064 119.950 -0.296 0.000 2.368 612 F HA 0.222 4.748 4.527 -0.001 0.000 0.362 612 F C 0.435 175.969 175.800 -0.442 0.000 1.137 612 F CA -0.192 57.471 58.000 -0.562 0.000 1.161 612 F CB 0.771 39.055 39.000 -1.194 0.000 1.265 612 F HN 0.256 nan 8.300 nan 0.000 0.530 613 Q N 1.435 121.246 119.800 0.018 0.000 2.256 613 Q HA 0.664 5.003 4.340 -0.002 0.000 0.257 613 Q C 0.711 176.927 176.000 0.360 0.000 0.936 613 Q CA -0.193 55.694 55.803 0.140 0.000 0.903 613 Q CB 2.129 30.914 28.738 0.079 0.000 1.263 613 Q HN 0.931 nan 8.270 nan 0.000 0.440 614 G N 0.764 109.758 108.800 0.323 0.000 3.914 614 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.187 614 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.187 614 G C -0.247 174.749 174.900 0.159 0.000 0.927 614 G CA -0.553 44.706 45.100 0.266 0.000 0.893 614 G HN 0.591 nan 8.290 nan 0.000 0.354 615 H N 2.426 121.669 119.070 0.290 0.000 3.046 615 H HA 0.237 4.792 4.556 -0.002 0.000 0.303 615 H C 1.428 176.848 175.328 0.154 0.000 1.002 615 H CA 1.406 57.583 56.048 0.215 0.000 1.460 615 H CB 1.338 31.237 29.762 0.228 0.000 1.493 615 H HN 0.336 nan 8.280 nan 0.000 0.559 616 T N -0.225 114.471 114.554 0.237 0.000 3.188 616 T HA 0.093 4.442 4.350 -0.002 0.000 0.250 616 T C 0.315 175.111 174.700 0.160 0.000 1.077 616 T CA -0.353 61.845 62.100 0.162 0.000 0.967 616 T CB 0.299 69.236 68.868 0.116 0.000 1.006 616 T HN 0.477 nan 8.240 nan 0.000 0.552 617 D N -0.394 120.126 120.400 0.201 0.000 2.692 617 D HA 0.407 5.046 4.640 -0.002 0.000 0.290 617 D C -0.038 176.371 176.300 0.182 0.000 1.281 617 D CA -0.357 53.745 54.000 0.170 0.000 0.804 617 D CB 1.211 42.104 40.800 0.156 0.000 1.331 617 D HN 0.169 nan 8.370 nan 0.000 0.432 618 G N 0.100 109.015 108.800 0.192 0.000 2.257 618 G HA2 0.407 4.366 3.960 -0.002 0.000 0.235 618 G HA3 0.407 4.366 3.960 -0.002 0.000 0.235 618 G C 0.058 175.047 174.900 0.148 0.000 1.225 618 G CA 0.566 45.805 45.100 0.231 0.000 0.878 618 G HN 0.503 nan 8.290 nan 0.000 0.505 619 A N 2.002 124.861 122.820 0.066 0.000 2.366 619 A HA 0.562 4.881 4.320 -0.002 0.000 0.272 619 A C 1.324 179.001 177.584 0.156 0.000 1.135 619 A CA 0.235 52.225 52.037 -0.078 0.000 0.804 619 A CB 0.773 19.723 19.000 -0.084 0.000 1.064 619 A HN 1.479 nan 8.150 nan 0.000 0.499 620 S N 0.067 115.837 115.700 0.117 0.000 2.512 620 S HA 0.297 4.767 4.470 -0.002 0.000 0.216 620 S C 0.476 175.166 174.600 0.150 0.000 1.006 620 S CA 0.418 58.732 58.200 0.189 0.000 0.915 620 S CB -1.147 62.145 63.200 0.154 0.000 0.824 620 S HN 1.824 nan 8.310 nan 0.000 0.497 621 C N -0.719 118.654 119.300 0.121 0.000 3.253 621 C HA 0.858 5.317 4.460 -0.002 0.000 0.342 621 C C -1.304 173.763 174.990 0.129 0.000 1.306 621 C CA -1.316 57.773 59.018 0.119 0.000 1.207 621 C CB 0.391 28.194 27.740 0.104 0.000 1.479 621 C HN 0.602 nan 8.230 nan 0.000 0.469 622 I N 0.852 121.500 120.570 0.129 0.000 2.800 622 I HA 0.711 4.880 4.170 -0.002 0.000 0.294 622 I C -2.280 173.908 176.117 0.118 0.000 1.538 622 I CA 0.311 61.688 61.300 0.130 0.000 1.010 622 I CB 2.045 40.106 38.000 0.102 0.000 1.381 622 I HN 1.037 nan 8.210 nan 0.000 0.462 623 D N 4.863 125.336 120.400 0.121 0.000 2.653 623 D HA 0.561 5.200 4.640 -0.002 0.000 0.258 623 D C -1.553 174.775 176.300 0.046 0.000 1.252 623 D CA -0.198 53.858 54.000 0.094 0.000 0.777 623 D CB 2.457 43.333 40.800 0.126 0.000 1.339 623 D HN 0.449 nan 8.370 nan 0.000 0.422 624 I N 1.006 121.560 120.570 -0.026 0.000 2.562 624 I HA 0.348 4.517 4.170 -0.002 0.000 0.301 624 I C 0.854 176.794 176.117 -0.296 0.000 1.003 624 I CA -0.917 60.316 61.300 -0.113 0.000 1.127 624 I CB 1.816 39.765 38.000 -0.085 0.000 1.304 624 I HN 0.343 nan 8.210 nan 0.000 0.446 625 S N 3.232 118.656 115.700 -0.460 0.000 2.593 625 S HA 0.033 4.502 4.470 -0.002 0.000 0.269 625 S C 1.143 175.432 174.600 -0.518 0.000 1.334 625 S CA -0.564 56.983 58.200 -1.089 0.000 1.015 625 S CB 0.740 63.532 63.200 -0.681 0.000 0.912 625 S HN 0.792 nan 8.310 nan 0.000 0.541 626 N N 1.875 120.336 118.700 -0.399 0.000 2.205 626 N HA -0.231 4.508 4.740 -0.002 0.000 0.186 626 N C 0.826 176.296 175.510 -0.065 0.000 1.015 626 N CA 1.754 54.738 53.050 -0.111 0.000 0.862 626 N CB -0.995 37.492 38.487 0.000 0.000 0.986 626 N HN 0.868 nan 8.380 nan 0.000 0.429 627 D N -1.053 119.305 120.400 -0.069 0.000 2.347 627 D HA 0.077 4.716 4.640 -0.002 0.000 0.215 627 D C 1.339 177.624 176.300 -0.025 0.000 0.976 627 D CA 0.935 54.918 54.000 -0.028 0.000 0.884 627 D CB -0.615 40.179 40.800 -0.010 0.000 0.915 627 D HN 0.444 nan 8.370 nan 0.000 0.526 628 G N -0.380 108.388 108.800 -0.054 0.000 2.141 628 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.242 628 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.242 628 G C 1.011 175.909 174.900 -0.004 0.000 0.982 628 G CA 1.007 46.095 45.100 -0.020 0.000 0.662 628 G HN 0.686 nan 8.290 nan 0.000 0.527 629 T N -3.390 111.151 114.554 -0.023 0.000 2.990 629 T HA 0.462 4.811 4.350 -0.002 0.000 0.250 629 T C 0.714 175.397 174.700 -0.027 0.000 1.041 629 T CA 0.600 62.699 62.100 -0.001 0.000 1.010 629 T CB 0.673 69.546 68.868 0.008 0.000 1.003 629 T HN 0.208 nan 8.240 nan 0.000 0.499 630 K N 1.216 121.578 120.400 -0.064 0.000 2.324 630 K HA 0.621 4.940 4.320 -0.002 0.000 0.253 630 K C -1.409 175.099 176.600 -0.154 0.000 0.932 630 K CA -0.874 55.346 56.287 -0.112 0.000 0.799 630 K CB 2.610 35.088 32.500 -0.037 0.000 1.154 630 K HN 0.150 nan 8.250 nan 0.000 0.425 631 L N 2.163 123.224 121.223 -0.270 0.000 2.309 631 L HA 0.521 4.861 4.340 -0.002 0.000 0.282 631 L C -1.568 175.177 176.870 -0.207 0.000 1.036 631 L CA -0.169 54.504 54.840 -0.278 0.000 0.806 631 L CB 0.767 42.490 42.059 -0.561 0.000 1.220 631 L HN 0.503 nan 8.230 nan 0.000 0.429 632 W N 3.259 124.561 121.300 0.004 0.000 2.656 632 W HA 0.694 5.353 4.660 -0.001 0.000 0.327 632 W C -0.545 176.070 176.519 0.161 0.000 1.041 632 W CA -0.401 57.020 57.345 0.127 0.000 1.229 632 W CB 2.249 31.791 29.460 0.136 0.000 1.397 632 W HN 0.628 nan 8.180 nan 0.000 0.479 633 T N -0.071 114.771 114.554 0.479 0.000 2.909 633 T HA 0.854 5.203 4.350 -0.002 0.000 0.299 633 T C -0.335 174.628 174.700 0.440 0.000 1.073 633 T CA -0.816 61.543 62.100 0.432 0.000 0.999 633 T CB 1.813 71.019 68.868 0.564 0.000 1.098 633 T HN 0.614 nan 8.240 nan 0.000 0.477 634 G N -0.312 108.633 108.800 0.242 0.000 2.432 634 G HA2 0.778 4.737 3.960 -0.002 0.000 0.331 634 G HA3 0.778 4.737 3.960 -0.002 0.000 0.331 634 G C -0.364 174.509 174.900 -0.045 0.000 1.170 634 G CA -0.747 44.458 45.100 0.174 0.000 0.943 634 G HN 1.086 nan 8.290 nan 0.000 0.483 635 G N -0.828 107.978 108.800 0.011 0.000 2.680 635 G HA2 0.455 4.414 3.960 -0.002 0.000 0.290 635 G HA3 0.455 4.414 3.960 -0.002 0.000 0.290 635 G C 0.554 175.507 174.900 0.089 0.000 1.355 635 G CA -0.847 44.207 45.100 -0.077 0.000 0.903 635 G HN 0.577 nan 8.290 nan 0.000 0.474 636 L N 0.318 121.613 121.223 0.120 0.000 2.551 636 L HA 0.062 4.401 4.340 -0.002 0.000 0.228 636 L C 1.826 178.780 176.870 0.139 0.000 1.153 636 L CA 0.776 55.701 54.840 0.142 0.000 0.851 636 L CB -0.180 41.980 42.059 0.169 0.000 0.959 636 L HN 0.664 nan 8.230 nan 0.000 0.451 637 D N -1.406 119.103 120.400 0.181 0.000 2.336 637 D HA -0.133 4.506 4.640 -0.002 0.000 0.229 637 D C 0.247 176.652 176.300 0.176 0.000 1.061 637 D CA 0.024 54.135 54.000 0.186 0.000 0.875 637 D CB -0.325 40.614 40.800 0.231 0.000 0.904 637 D HN 0.170 nan 8.370 nan 0.000 0.525 638 N N -0.706 118.094 118.700 0.166 0.000 2.882 638 N HA -0.141 4.598 4.740 -0.002 0.000 0.249 638 N C -0.798 174.898 175.510 0.309 0.000 1.079 638 N CA 1.364 54.523 53.050 0.181 0.000 0.800 638 N CB -2.124 36.453 38.487 0.150 0.000 1.124 638 N HN 0.654 nan 8.380 nan 0.000 0.557 639 T N -3.835 110.918 114.554 0.332 0.000 2.893 639 T HA 0.761 5.110 4.350 -0.002 0.000 0.291 639 T C -0.168 174.808 174.700 0.459 0.000 1.028 639 T CA -0.763 61.571 62.100 0.391 0.000 0.995 639 T CB 2.633 71.640 68.868 0.232 0.000 1.051 639 T HN -0.097 nan 8.240 nan 0.000 0.470 640 V N 2.608 122.836 119.914 0.523 0.000 2.483 640 V HA 0.648 4.767 4.120 -0.002 0.000 0.295 640 V C 0.027 176.327 176.094 0.343 0.000 1.035 640 V CA -0.867 61.720 62.300 0.478 0.000 0.896 640 V CB 1.504 33.644 31.823 0.528 0.000 0.986 640 V HN 0.880 nan 8.190 nan 0.000 0.447 641 R N 2.374 122.993 120.500 0.198 0.000 2.686 641 R HA 0.669 5.008 4.340 -0.002 0.000 0.283 641 R C -0.701 175.262 176.300 -0.562 0.000 0.978 641 R CA -0.516 55.419 56.100 -0.275 0.000 0.897 641 R CB 2.237 32.193 30.300 -0.573 0.000 1.192 641 R HN 0.808 nan 8.270 nan 0.000 0.457 642 S N 0.815 115.907 115.700 -1.012 0.000 2.593 642 S HA 0.686 5.156 4.470 -0.002 0.000 0.297 642 S C -1.097 172.842 174.600 -1.102 0.000 1.112 642 S CA -0.770 56.617 58.200 -1.354 0.000 1.043 642 S CB 1.046 63.055 63.200 -1.984 0.000 1.054 642 S HN 0.537 nan 8.310 nan 0.000 0.516 643 W N 0.305 121.219 121.300 -0.643 0.000 3.022 643 W HA 0.427 5.086 4.660 -0.002 0.000 0.335 643 W C -0.823 175.454 176.519 -0.403 0.000 1.133 643 W CA -0.641 56.404 57.345 -0.499 0.000 1.219 643 W CB 1.271 30.251 29.460 -0.800 0.000 1.409 643 W HN 0.681 nan 8.180 nan 0.000 0.507 644 D N 2.870 123.276 120.400 0.009 0.000 2.313 644 D HA 0.153 4.792 4.640 -0.002 0.000 0.239 644 D C 0.717 177.096 176.300 0.132 0.000 1.142 644 D CA -0.025 53.993 54.000 0.029 0.000 0.847 644 D CB 1.243 42.071 40.800 0.047 0.000 1.082 644 D HN 0.512 nan 8.370 nan 0.000 0.480 645 L N 3.984 125.264 121.223 0.096 0.000 2.291 645 L HA -0.134 4.205 4.340 -0.002 0.000 0.214 645 L C 2.508 179.524 176.870 0.243 0.000 1.120 645 L CA 0.675 55.649 54.840 0.223 0.000 0.799 645 L CB -0.110 42.048 42.059 0.165 0.000 0.925 645 L HN 0.426 nan 8.230 nan 0.000 0.446 646 R N 0.040 120.631 120.500 0.152 0.000 2.052 646 R HA -0.042 4.297 4.340 -0.002 0.000 0.224 646 R C 1.857 178.222 176.300 0.108 0.000 1.149 646 R CA 0.690 56.857 56.100 0.112 0.000 0.962 646 R CB -0.545 29.798 30.300 0.071 0.000 0.856 646 R HN 0.195 nan 8.270 nan 0.000 0.433 647 E N 0.300 120.564 120.200 0.108 0.000 2.051 647 E HA -0.054 4.295 4.350 -0.002 0.000 0.192 647 E C 0.999 177.682 176.600 0.140 0.000 0.991 647 E CA 1.254 57.713 56.400 0.099 0.000 0.799 647 E CB -0.093 29.656 29.700 0.081 0.000 0.748 647 E HN 0.716 nan 8.360 nan 0.000 0.449 648 G N 1.180 110.146 108.800 0.278 0.000 2.176 648 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.232 648 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.232 648 G C 0.287 175.483 174.900 0.494 0.000 0.986 648 G CA 0.215 45.558 45.100 0.406 0.000 0.643 648 G HN 0.184 nan 8.290 nan 0.000 0.522 649 R N 1.272 121.973 120.500 0.335 0.000 2.357 649 R HA 0.607 4.946 4.340 -0.002 0.000 0.296 649 R C 0.456 176.890 176.300 0.223 0.000 1.052 649 R CA -0.449 55.798 56.100 0.245 0.000 0.988 649 R CB 0.531 30.894 30.300 0.104 0.000 1.025 649 R HN 0.363 nan 8.270 nan 0.000 0.469 650 Q N 3.432 123.301 119.800 0.116 0.000 2.330 650 Q HA 0.047 4.386 4.340 -0.002 0.000 0.279 650 Q C -0.234 175.565 176.000 -0.335 0.000 1.024 650 Q CA 0.176 55.744 55.803 -0.392 0.000 0.900 650 Q CB 0.709 29.028 28.738 -0.698 0.000 1.221 650 Q HN 0.820 nan 8.270 nan 0.000 0.396 651 L N 1.892 122.840 121.223 -0.457 0.000 2.546 651 L HA 0.192 4.531 4.340 -0.002 0.000 0.182 651 L C 0.540 177.207 176.870 -0.338 0.000 1.167 651 L CA 0.219 54.864 54.840 -0.325 0.000 0.845 651 L CB 0.163 42.048 42.059 -0.291 0.000 1.134 651 L HN 0.625 nan 8.230 nan 0.000 0.500 652 Q N -0.066 119.479 119.800 -0.426 0.000 2.297 652 Q HA 0.464 4.803 4.340 -0.002 0.000 0.269 652 Q C -1.095 174.675 176.000 -0.383 0.000 1.051 652 Q CA -0.384 55.213 55.803 -0.344 0.000 0.869 652 Q CB 2.597 31.224 28.738 -0.185 0.000 1.346 652 Q HN 0.057 nan 8.270 nan 0.000 0.457 653 Q N 0.879 120.460 119.800 -0.365 0.000 2.289 653 Q HA 0.304 4.643 4.340 -0.002 0.000 0.270 653 Q C -1.795 173.994 176.000 -0.352 0.000 1.038 653 Q CA -0.475 55.171 55.803 -0.262 0.000 0.812 653 Q CB 1.528 30.120 28.738 -0.242 0.000 1.300 653 Q HN 0.679 nan 8.270 nan 0.000 0.427 654 H N 2.882 121.952 119.070 -0.000 0.000 2.589 654 H HA 0.312 4.867 4.556 -0.001 0.000 0.335 654 H C -1.242 174.012 175.328 -0.124 0.000 1.019 654 H CA -0.863 55.133 56.048 -0.087 0.000 1.213 654 H CB 1.695 31.444 29.762 -0.021 0.000 1.472 654 H HN 0.584 nan 8.280 nan 0.000 0.508 655 D N 3.388 123.683 120.400 -0.174 0.000 2.177 655 D HA 0.291 4.930 4.640 -0.002 0.000 0.247 655 D C -0.098 176.023 176.300 -0.299 0.000 1.063 655 D CA 0.008 53.954 54.000 -0.089 0.000 0.867 655 D CB 1.343 42.104 40.800 -0.065 0.000 1.168 655 D HN 0.259 nan 8.370 nan 0.000 0.445 656 F N -0.673 119.305 119.950 0.047 0.000 2.639 656 F HA 0.276 4.802 4.527 -0.001 0.000 0.339 656 F C 1.787 177.593 175.800 0.010 0.000 1.071 656 F CA -0.818 57.197 58.000 0.026 0.000 0.994 656 F CB 1.416 40.425 39.000 0.015 0.000 1.341 656 F HN 0.183 nan 8.300 nan 0.000 0.498 657 T N -3.487 111.191 114.554 0.208 0.000 3.040 657 T HA 0.233 4.582 4.350 -0.002 0.000 0.250 657 T C 0.217 174.959 174.700 0.071 0.000 1.058 657 T CA 0.355 62.516 62.100 0.102 0.000 0.988 657 T CB -0.292 68.619 68.868 0.071 0.000 0.993 657 T HN 0.499 nan 8.240 nan 0.000 0.519 658 S N 0.272 116.010 115.700 0.064 0.000 2.661 658 S HA 0.531 5.001 4.470 -0.002 0.000 0.285 658 S C -0.906 173.640 174.600 -0.091 0.000 1.138 658 S CA -1.111 57.070 58.200 -0.031 0.000 0.855 658 S CB 1.482 64.630 63.200 -0.087 0.000 1.136 658 S HN 0.334 nan 8.310 nan 0.000 0.484 659 Q N 0.214 119.899 119.800 -0.192 0.000 2.386 659 Q HA 0.267 4.606 4.340 -0.002 0.000 0.282 659 Q C -0.861 174.831 176.000 -0.514 0.000 1.050 659 Q CA 0.116 55.747 55.803 -0.286 0.000 0.918 659 Q CB 0.094 28.674 28.738 -0.262 0.000 1.266 659 Q HN 0.529 nan 8.270 nan 0.000 0.423 660 I N 1.971 122.354 120.570 -0.311 0.000 2.331 660 I HA 0.058 4.227 4.170 -0.002 0.000 0.292 660 I C -0.025 176.050 176.117 -0.071 0.000 0.998 660 I CA 0.249 61.379 61.300 -0.283 0.000 1.267 660 I CB 0.602 38.502 38.000 -0.166 0.000 1.386 660 I HN 0.592 nan 8.210 nan 0.000 0.476 661 F N 2.310 122.206 119.950 -0.090 0.000 2.712 661 F HA 0.270 4.796 4.527 -0.002 0.000 0.297 661 F C 0.884 176.649 175.800 -0.059 0.000 1.114 661 F CA -0.278 57.676 58.000 -0.077 0.000 1.305 661 F CB -0.236 38.712 39.000 -0.087 0.000 1.086 661 F HN 0.482 nan 8.300 nan 0.000 0.599 662 S N 0.464 116.228 115.700 0.108 0.000 2.565 662 S HA 0.767 5.236 4.470 -0.002 0.000 0.269 662 S C -1.343 173.259 174.600 0.004 0.000 1.153 662 S CA -0.839 57.396 58.200 0.059 0.000 0.835 662 S CB 2.509 65.740 63.200 0.052 0.000 1.122 662 S HN 0.154 nan 8.310 nan 0.000 0.462 663 L N -1.908 119.327 121.223 0.021 0.000 2.622 663 L HA 1.071 5.410 4.340 -0.002 0.000 0.258 663 L C -0.533 176.353 176.870 0.026 0.000 0.996 663 L CA -0.279 54.560 54.840 -0.001 0.000 0.858 663 L CB 1.330 43.412 42.059 0.038 0.000 1.449 663 L HN 1.276 nan 8.230 nan 0.000 0.411 664 G N 0.151 108.961 108.800 0.017 0.000 2.719 664 G HA2 0.510 4.469 3.960 -0.002 0.000 0.298 664 G HA3 0.510 4.469 3.960 -0.002 0.000 0.298 664 G C -2.518 172.440 174.900 0.097 0.000 1.411 664 G CA -0.573 44.602 45.100 0.125 0.000 0.991 664 G HN 0.812 nan 8.290 nan 0.000 0.509 665 Y N 1.324 121.542 120.300 -0.136 0.000 2.330 665 Y HA 0.447 4.997 4.550 -0.002 0.000 0.336 665 Y C 0.853 176.323 175.900 -0.717 0.000 1.036 665 Y CA -0.742 57.132 58.100 -0.377 0.000 1.125 665 Y CB 1.343 39.617 38.460 -0.310 0.000 1.194 665 Y HN 0.689 nan 8.280 nan 0.000 0.469 666 C N 9.999 128.593 119.300 -1.176 0.000 2.651 666 C HA 0.155 4.614 4.460 -0.002 0.000 0.410 666 C C -1.155 173.529 174.990 -0.510 0.000 1.372 666 C CA -1.617 56.525 59.018 -1.460 0.000 1.707 666 C CB -0.104 26.956 27.740 -1.133 0.000 2.501 666 C HN 0.803 nan 8.230 nan 0.000 0.598 667 P HA -0.077 nan 4.420 nan 0.000 0.220 667 P C 1.339 178.596 177.300 -0.072 0.000 1.148 667 P CA 2.018 65.021 63.100 -0.163 0.000 0.803 667 P CB -0.189 31.412 31.700 -0.164 0.000 0.782 668 T N -4.780 109.723 114.554 -0.086 0.000 3.107 668 T HA 0.465 4.814 4.350 -0.002 0.000 0.249 668 T C 0.939 175.634 174.700 -0.008 0.000 1.096 668 T CA 0.154 62.243 62.100 -0.018 0.000 1.012 668 T CB -0.654 68.221 68.868 0.012 0.000 0.977 668 T HN 0.319 nan 8.240 nan 0.000 0.527 669 G N 1.305 110.085 108.800 -0.033 0.000 2.710 669 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.668 669 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.668 669 G C 0.082 174.888 174.900 -0.158 0.000 1.320 669 G CA 0.553 45.655 45.100 0.002 0.000 0.860 669 G HN 0.650 nan 8.290 nan 0.000 0.538 670 E N -2.756 117.295 120.200 -0.248 0.000 4.562 670 E HA -0.225 4.124 4.350 -0.002 0.000 0.293 670 E C 0.127 176.229 176.600 -0.829 0.000 0.724 670 E CA 2.119 58.214 56.400 -0.509 0.000 1.636 670 E CB -1.309 28.086 29.700 -0.510 0.000 1.797 670 E HN 1.018 nan 8.360 nan 0.000 0.420 671 W N 0.685 121.719 121.300 -0.443 0.000 2.785 671 W HA 0.650 5.309 4.660 -0.001 0.000 0.333 671 W C -0.755 175.301 176.519 -0.772 0.000 1.062 671 W CA -0.929 56.148 57.345 -0.446 0.000 1.233 671 W CB 1.364 30.654 29.460 -0.285 0.000 1.413 671 W HN 0.140 nan 8.180 nan 0.000 0.489 672 L N 3.418 124.403 121.223 -0.397 0.000 2.343 672 L HA 0.837 5.176 4.340 -0.002 0.000 0.278 672 L C -0.177 176.540 176.870 -0.255 0.000 0.996 672 L CA -0.459 54.063 54.840 -0.530 0.000 0.831 672 L CB 0.916 42.491 42.059 -0.807 0.000 1.232 672 L HN 0.507 nan 8.230 nan 0.000 0.413 673 A N 4.763 127.465 122.820 -0.198 0.000 2.327 673 A HA 0.739 5.058 4.320 -0.002 0.000 0.283 673 A C -0.873 176.564 177.584 -0.244 0.000 1.127 673 A CA -0.389 51.435 52.037 -0.355 0.000 0.810 673 A CB 0.859 19.319 19.000 -0.900 0.000 1.066 673 A HN 0.564 nan 8.150 nan 0.000 0.492 674 V N 1.697 121.475 119.914 -0.226 0.000 2.623 674 V HA 0.620 4.739 4.120 -0.002 0.000 0.304 674 V C 0.547 176.515 176.094 -0.211 0.000 1.054 674 V CA -0.215 61.958 62.300 -0.211 0.000 0.882 674 V CB 1.868 33.523 31.823 -0.280 0.000 1.002 674 V HN 1.203 nan 8.190 nan 0.000 0.424 675 G N 5.877 114.579 108.800 -0.164 0.000 2.335 675 G HA2 0.698 4.657 3.960 -0.002 0.000 0.316 675 G HA3 0.698 4.657 3.960 -0.002 0.000 0.316 675 G C -0.439 174.347 174.900 -0.190 0.000 1.129 675 G CA -0.593 44.429 45.100 -0.130 0.000 0.899 675 G HN 0.628 nan 8.290 nan 0.000 0.448 676 M N 1.343 120.811 119.600 -0.220 0.000 2.664 676 M HA 0.503 4.982 4.480 -0.002 0.000 0.314 676 M C 0.718 176.821 176.300 -0.328 0.000 1.200 676 M CA -0.918 54.181 55.300 -0.335 0.000 0.916 676 M CB 2.192 34.604 32.600 -0.314 0.000 1.717 676 M HN 0.469 nan 8.290 nan 0.000 0.470 677 E N 1.280 121.099 120.200 -0.636 0.000 2.171 677 E HA -0.184 4.165 4.350 -0.002 0.000 0.197 677 E C 1.611 178.129 176.600 -0.136 0.000 0.997 677 E CA 2.303 58.426 56.400 -0.460 0.000 0.810 677 E CB 0.180 29.473 29.700 -0.678 0.000 0.738 677 E HN 0.879 nan 8.360 nan 0.000 0.467 678 S N -0.564 115.065 115.700 -0.119 0.000 2.507 678 S HA -0.096 4.373 4.470 -0.002 0.000 0.235 678 S C 1.355 175.974 174.600 0.031 0.000 0.988 678 S CA 1.384 59.572 58.200 -0.020 0.000 0.944 678 S CB -0.152 63.048 63.200 -0.000 0.000 0.762 678 S HN 0.413 nan 8.310 nan 0.000 0.526 679 S N -0.823 114.886 115.700 0.015 0.000 1.830 679 S HA -0.203 4.266 4.470 -0.002 0.000 0.248 679 S C -0.175 174.482 174.600 0.094 0.000 1.098 679 S CA 0.203 58.450 58.200 0.079 0.000 1.269 679 S CB -2.888 60.402 63.200 0.149 0.000 1.554 679 S HN 0.694 nan 8.310 nan 0.000 0.560 680 N N 1.308 120.028 118.700 0.033 0.000 2.479 680 N HA 0.428 5.168 4.740 -0.002 0.000 0.257 680 N C -0.561 174.895 175.510 -0.090 0.000 1.232 680 N CA 0.537 53.552 53.050 -0.059 0.000 0.920 680 N CB 0.871 39.310 38.487 -0.078 0.000 1.105 680 N HN 0.281 nan 8.380 nan 0.000 0.444 681 V N 1.972 121.791 119.914 -0.159 0.000 2.435 681 V HA 0.231 4.350 4.120 -0.002 0.000 0.290 681 V C -0.127 175.842 176.094 -0.209 0.000 1.030 681 V CA -0.508 61.670 62.300 -0.204 0.000 0.881 681 V CB 1.459 33.085 31.823 -0.329 0.000 0.983 681 V HN 0.606 nan 8.190 nan 0.000 0.445 682 E N 3.448 123.560 120.200 -0.146 0.000 2.187 682 E HA 0.533 4.882 4.350 -0.002 0.000 0.268 682 E C -1.442 175.128 176.600 -0.050 0.000 0.896 682 E CA -0.671 55.702 56.400 -0.046 0.000 0.766 682 E CB 2.806 32.536 29.700 0.050 0.000 1.142 682 E HN 0.402 nan 8.360 nan 0.000 0.408 683 V N 4.579 124.515 119.914 0.037 0.000 2.313 683 V HA 0.277 4.396 4.120 -0.002 0.000 0.278 683 V C 0.078 176.309 176.094 0.229 0.000 1.017 683 V CA -0.626 61.709 62.300 0.057 0.000 0.823 683 V CB 0.660 32.489 31.823 0.009 0.000 1.010 683 V HN 0.508 nan 8.190 nan 0.000 0.443 684 L N 3.973 125.281 121.223 0.141 0.000 2.334 684 L HA 0.470 4.809 4.340 -0.002 0.000 0.277 684 L C 0.333 177.332 176.870 0.214 0.000 1.075 684 L CA -0.502 54.415 54.840 0.128 0.000 0.804 684 L CB 0.899 42.910 42.059 -0.081 0.000 1.174 684 L HN 0.643 nan 8.230 nan 0.000 0.438 685 H N 2.329 121.441 119.070 0.071 0.000 2.846 685 H HA 0.217 4.772 4.556 -0.001 0.000 0.278 685 H C -0.520 174.612 175.328 -0.326 0.000 1.117 685 H CA -0.938 54.919 56.048 -0.319 0.000 1.406 685 H CB 1.005 30.621 29.762 -0.242 0.000 1.445 685 H HN 0.315 nan 8.280 nan 0.000 0.469 686 V N 6.582 126.317 119.914 -0.298 0.000 2.509 686 V HA -0.193 3.927 4.120 -0.002 0.000 0.297 686 V C 0.657 176.638 176.094 -0.188 0.000 1.014 686 V CA 0.539 62.698 62.300 -0.235 0.000 1.127 686 V CB 0.094 31.755 31.823 -0.270 0.000 0.925 686 V HN 1.069 nan 8.190 nan 0.000 0.480 687 N N 2.047 120.732 118.700 -0.025 0.000 2.909 687 N HA -0.177 4.562 4.740 -0.002 0.000 0.242 687 N C -0.199 175.244 175.510 -0.112 0.000 0.975 687 N CA 1.436 54.471 53.050 -0.025 0.000 0.921 687 N CB -0.850 37.615 38.487 -0.038 0.000 1.112 687 N HN 0.809 nan 8.380 nan 0.000 0.581 688 K N -0.445 119.848 120.400 -0.179 0.000 2.340 688 K HA 0.503 4.822 4.320 -0.002 0.000 0.244 688 K C -1.965 174.614 176.600 -0.035 0.000 0.973 688 K CA -1.520 54.655 56.287 -0.187 0.000 0.828 688 K CB 2.020 34.231 32.500 -0.481 0.000 1.226 688 K HN -0.204 nan 8.250 nan 0.000 0.437 689 P HA 0.001 nan 4.420 nan 0.000 0.261 689 P C -1.087 176.232 177.300 0.033 0.000 1.352 689 P CA 0.251 63.364 63.100 0.022 0.000 0.891 689 P CB 0.111 31.809 31.700 -0.004 0.000 1.383 690 D N 0.701 121.152 120.400 0.085 0.000 2.326 690 D HA 0.390 5.029 4.640 -0.002 0.000 0.248 690 D C -0.273 176.108 176.300 0.134 0.000 1.001 690 D CA -0.430 53.605 54.000 0.058 0.000 0.961 690 D CB 2.406 43.260 40.800 0.089 0.000 1.183 690 D HN 0.113 nan 8.370 nan 0.000 0.502 691 K N -0.970 119.443 120.400 0.021 0.000 2.578 691 K HA 0.409 4.728 4.320 -0.002 0.000 0.287 691 K C -1.758 174.788 176.600 -0.090 0.000 1.010 691 K CA -0.924 55.412 56.287 0.083 0.000 0.889 691 K CB 0.919 33.486 32.500 0.111 0.000 1.514 691 K HN 0.341 nan 8.250 nan 0.000 0.424 692 Y N 0.724 121.159 120.300 0.225 0.000 2.387 692 Y HA 0.337 4.886 4.550 -0.001 0.000 0.330 692 Y C -0.237 175.715 175.900 0.087 0.000 1.133 692 Y CA -0.505 57.694 58.100 0.165 0.000 1.152 692 Y CB 2.308 40.793 38.460 0.041 0.000 1.215 692 Y HN 0.401 nan 8.280 nan 0.000 0.466 693 Q N 3.419 123.371 119.800 0.253 0.000 2.330 693 Q HA 0.609 4.948 4.340 -0.002 0.000 0.269 693 Q C -1.515 174.500 176.000 0.025 0.000 1.022 693 Q CA -0.625 55.222 55.803 0.074 0.000 0.796 693 Q CB 2.149 30.945 28.738 0.096 0.000 1.271 693 Q HN 0.553 nan 8.270 nan 0.000 0.450 694 L N 2.396 123.473 121.223 -0.244 0.000 2.346 694 L HA 0.544 4.883 4.340 -0.002 0.000 0.276 694 L C -0.726 175.993 176.870 -0.251 0.000 1.006 694 L CA -0.866 53.852 54.840 -0.204 0.000 0.817 694 L CB 1.238 42.888 42.059 -0.682 0.000 1.272 694 L HN 0.680 nan 8.230 nan 0.000 0.421 695 H N 4.223 123.510 119.070 0.362 0.000 2.448 695 H HA 0.411 4.966 4.556 -0.002 0.000 0.237 695 H C 0.019 175.552 175.328 0.342 0.000 1.391 695 H CA -0.221 56.025 56.048 0.331 0.000 1.477 695 H CB 0.824 30.772 29.762 0.311 0.000 1.520 695 H HN 0.476 nan 8.280 nan 0.000 0.502 696 L N 0.896 122.364 121.223 0.408 0.000 3.298 696 L HA 0.229 4.568 4.340 -0.002 0.000 0.296 696 L C -0.028 176.825 176.870 -0.028 0.000 1.237 696 L CA -0.038 54.878 54.840 0.126 0.000 1.038 696 L CB 0.405 42.391 42.059 -0.122 0.000 1.423 696 L HN 0.554 nan 8.230 nan 0.000 0.605 697 H N 0.200 119.390 119.070 0.201 0.000 2.529 697 H HA 0.296 4.851 4.556 -0.001 0.000 0.348 697 H C -0.078 175.322 175.328 0.120 0.000 1.152 697 H CA -0.230 55.899 56.048 0.136 0.000 1.202 697 H CB 2.120 31.967 29.762 0.142 0.000 1.562 697 H HN 0.086 nan 8.280 nan 0.000 0.515 698 E N 0.722 121.056 120.200 0.224 0.000 2.476 698 E HA 0.106 4.455 4.350 -0.002 0.000 0.199 698 E C 0.170 176.850 176.600 0.133 0.000 1.021 698 E CA 0.024 56.513 56.400 0.148 0.000 0.907 698 E CB 0.953 30.714 29.700 0.102 0.000 0.974 698 E HN 0.230 nan 8.360 nan 0.000 0.489 699 S N -0.892 114.897 115.700 0.149 0.000 2.794 699 S HA 0.261 4.730 4.470 -0.002 0.000 0.299 699 S C -0.702 173.941 174.600 0.072 0.000 1.179 699 S CA -0.915 57.345 58.200 0.100 0.000 0.838 699 S CB 0.836 64.086 63.200 0.084 0.000 1.206 699 S HN 0.241 nan 8.310 nan 0.000 0.523 700 C N 2.270 121.618 119.300 0.081 0.000 2.275 700 C HA 0.108 4.567 4.460 -0.002 0.000 0.391 700 C C 0.488 175.484 174.990 0.009 0.000 1.503 700 C CA -0.451 58.638 59.018 0.119 0.000 1.502 700 C CB -1.556 26.354 27.740 0.284 0.000 2.529 700 C HN 0.486 nan 8.230 nan 0.000 0.588 701 V N 7.201 127.097 119.914 -0.029 0.000 2.356 701 V HA 0.055 4.174 4.120 -0.002 0.000 0.258 701 V C 1.042 177.162 176.094 0.044 0.000 1.065 701 V CA 0.273 62.485 62.300 -0.147 0.000 0.935 701 V CB 0.227 31.955 31.823 -0.158 0.000 1.061 701 V HN 0.807 nan 8.190 nan 0.000 0.484 702 L N 3.202 124.426 121.223 0.002 0.000 2.131 702 L HA 0.087 4.426 4.340 -0.002 0.000 0.206 702 L C 1.165 178.047 176.870 0.020 0.000 1.087 702 L CA 0.984 55.834 54.840 0.016 0.000 0.767 702 L CB -0.061 41.966 42.059 -0.053 0.000 0.917 702 L HN 0.810 nan 8.230 nan 0.000 0.441 703 S N -1.301 114.410 115.700 0.019 0.000 2.638 703 S HA 0.727 5.196 4.470 -0.002 0.000 0.274 703 S C -1.053 173.577 174.600 0.049 0.000 1.157 703 S CA -0.768 57.453 58.200 0.036 0.000 0.826 703 S CB 2.590 65.812 63.200 0.037 0.000 1.139 703 S HN 0.065 nan 8.310 nan 0.000 0.474 704 L N 0.268 121.521 121.223 0.050 0.000 2.612 704 L HA 0.848 5.187 4.340 -0.002 0.000 0.256 704 L C -2.233 174.653 176.870 0.027 0.000 0.949 704 L CA -0.509 54.363 54.840 0.053 0.000 0.867 704 L CB 2.046 44.117 42.059 0.020 0.000 1.417 704 L HN 1.005 nan 8.230 nan 0.000 0.414 705 K N 2.665 123.067 120.400 0.004 0.000 2.550 705 K HA 0.494 4.813 4.320 -0.002 0.000 0.252 705 K C -1.748 174.776 176.600 -0.127 0.000 0.943 705 K CA -0.293 55.980 56.287 -0.024 0.000 0.806 705 K CB 1.197 33.704 32.500 0.012 0.000 1.289 705 K HN 0.336 nan 8.250 nan 0.000 0.435 706 F N 2.583 122.433 119.950 -0.166 0.000 2.471 706 F HA 0.412 4.938 4.527 -0.002 0.000 0.353 706 F C 1.150 176.690 175.800 -0.433 0.000 1.113 706 F CA 0.413 58.261 58.000 -0.253 0.000 1.262 706 F CB 0.996 39.827 39.000 -0.282 0.000 1.146 706 F HN 0.662 nan 8.300 nan 0.000 0.578 707 A N 3.707 126.241 122.820 -0.478 0.000 2.520 707 A HA 0.018 4.337 4.320 -0.002 0.000 0.235 707 A C 0.519 177.965 177.584 -0.230 0.000 1.065 707 A CA -0.178 51.516 52.037 -0.572 0.000 0.764 707 A CB -0.158 18.067 19.000 -1.293 0.000 1.002 707 A HN 0.869 nan 8.150 nan 0.000 0.502 708 Y N 1.205 121.464 120.300 -0.068 0.000 2.315 708 Y HA -0.267 4.282 4.550 -0.002 0.000 0.288 708 Y C 2.609 178.515 175.900 0.009 0.000 1.154 708 Y CA 2.090 60.190 58.100 0.000 0.000 1.229 708 Y CB -0.508 37.970 38.460 0.030 0.000 0.980 708 Y HN 0.839 nan 8.280 nan 0.000 0.540 709 C N -1.710 117.666 119.300 0.127 0.000 2.522 709 C HA 0.463 4.922 4.460 -0.002 0.000 0.271 709 C C 2.305 177.337 174.990 0.070 0.000 1.425 709 C CA 0.087 59.171 59.018 0.109 0.000 1.751 709 C CB -0.947 26.879 27.740 0.143 0.000 1.775 709 C HN 0.773 nan 8.230 nan 0.000 0.557 710 G N 1.074 109.890 108.800 0.028 0.000 2.212 710 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.266 710 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.266 710 G C 0.895 175.892 174.900 0.161 0.000 0.978 710 G CA 0.790 45.917 45.100 0.045 0.000 0.632 710 G HN 0.637 nan 8.290 nan 0.000 0.537 711 K N -0.611 119.889 120.400 0.167 0.000 2.418 711 K HA 0.173 4.492 4.320 -0.002 0.000 0.195 711 K C 0.937 177.723 176.600 0.310 0.000 1.035 711 K CA 0.963 57.380 56.287 0.216 0.000 1.003 711 K CB 0.136 32.782 32.500 0.243 0.000 0.793 711 K HN 0.742 nan 8.250 nan 0.000 0.494 712 W N 0.396 121.767 121.300 0.118 0.000 3.025 712 W HA 0.493 5.152 4.660 -0.001 0.000 0.343 712 W C -1.620 174.954 176.519 0.091 0.000 1.246 712 W CA -1.588 55.760 57.345 0.005 0.000 1.178 712 W CB 0.186 29.587 29.460 -0.099 0.000 1.463 712 W HN -0.152 nan 8.180 nan 0.000 0.578 713 F N 0.359 120.210 119.950 -0.164 0.000 2.711 713 F HA 0.773 5.299 4.527 -0.001 0.000 0.313 713 F C -1.146 174.574 175.800 -0.134 0.000 1.141 713 F CA -1.460 56.252 58.000 -0.480 0.000 0.941 713 F CB 0.880 39.193 39.000 -1.145 0.000 1.349 713 F HN 0.427 nan 8.300 nan 0.000 0.464 714 V N 0.012 119.931 119.914 0.008 0.000 2.864 714 V HA 0.952 5.071 4.120 -0.002 0.000 0.314 714 V C -0.630 175.590 176.094 0.211 0.000 1.073 714 V CA -0.277 62.034 62.300 0.018 0.000 0.956 714 V CB 1.098 32.916 31.823 -0.009 0.000 1.023 714 V HN 1.370 nan 8.190 nan 0.000 0.435 715 S N 1.524 117.382 115.700 0.264 0.000 2.599 715 S HA 0.916 5.385 4.470 -0.002 0.000 0.287 715 S C -0.317 174.447 174.600 0.273 0.000 1.105 715 S CA -0.084 58.313 58.200 0.329 0.000 0.899 715 S CB 1.885 65.425 63.200 0.568 0.000 1.100 715 S HN 1.889 nan 8.310 nan 0.000 0.482 716 T N -1.482 113.157 114.554 0.142 0.000 2.900 716 T HA 0.837 5.186 4.350 -0.002 0.000 0.295 716 T C -0.022 174.643 174.700 -0.059 0.000 1.044 716 T CA -0.613 61.553 62.100 0.110 0.000 0.995 716 T CB 1.308 70.218 68.868 0.071 0.000 1.072 716 T HN 1.242 nan 8.240 nan 0.000 0.473 717 G N 0.690 109.501 108.800 0.019 0.000 2.481 717 G HA2 0.479 4.438 3.960 -0.002 0.000 0.315 717 G HA3 0.479 4.438 3.960 -0.002 0.000 0.315 717 G C 0.287 175.198 174.900 0.020 0.000 1.231 717 G CA -0.995 44.053 45.100 -0.088 0.000 0.968 717 G HN 0.900 nan 8.290 nan 0.000 0.482 718 K N 0.001 120.405 120.400 0.007 0.000 2.360 718 K HA -0.130 4.189 4.320 -0.002 0.000 0.201 718 K C 1.482 178.113 176.600 0.051 0.000 1.046 718 K CA 1.807 58.108 56.287 0.024 0.000 0.940 718 K CB 0.187 32.702 32.500 0.025 0.000 0.748 718 K HN 0.569 nan 8.250 nan 0.000 0.465 719 D N -0.449 120.005 120.400 0.089 0.000 2.336 719 D HA -0.075 4.564 4.640 -0.002 0.000 0.229 719 D C -0.314 176.039 176.300 0.089 0.000 1.061 719 D CA 0.196 54.256 54.000 0.100 0.000 0.875 719 D CB -0.142 40.743 40.800 0.141 0.000 0.904 719 D HN 0.166 nan 8.370 nan 0.000 0.525 720 N N -1.245 117.505 118.700 0.083 0.000 2.979 720 N HA -0.147 4.592 4.740 -0.002 0.000 0.234 720 N C -0.779 174.775 175.510 0.073 0.000 0.938 720 N CA 0.429 53.518 53.050 0.064 0.000 0.961 720 N CB -1.638 36.875 38.487 0.043 0.000 1.089 720 N HN 0.364 nan 8.380 nan 0.000 0.576 721 L N 0.716 122.007 121.223 0.112 0.000 2.307 721 L HA 0.548 4.887 4.340 -0.002 0.000 0.282 721 L C 0.189 177.128 176.870 0.115 0.000 1.051 721 L CA -0.941 53.941 54.840 0.070 0.000 0.804 721 L CB 1.279 43.321 42.059 -0.028 0.000 1.197 721 L HN 0.030 nan 8.230 nan 0.000 0.431 722 L N 4.102 125.336 121.223 0.019 0.000 2.265 722 L HA 0.488 4.827 4.340 -0.002 0.000 0.289 722 L C -0.744 176.017 176.870 -0.182 0.000 1.033 722 L CA 0.049 54.878 54.840 -0.019 0.000 0.814 722 L CB 0.771 42.800 42.059 -0.051 0.000 1.203 722 L HN 0.479 nan 8.230 nan 0.000 0.423 723 N N 4.148 122.656 118.700 -0.320 0.000 2.321 723 N HA 0.734 5.474 4.740 -0.002 0.000 0.299 723 N C -1.015 173.875 175.510 -1.034 0.000 1.048 723 N CA -0.382 52.189 53.050 -0.797 0.000 0.836 723 N CB 2.149 39.992 38.487 -1.073 0.000 1.269 723 N HN 0.734 nan 8.380 nan 0.000 0.486 724 A N 1.622 123.606 122.820 -1.395 0.000 2.324 724 A HA 0.788 5.107 4.320 -0.002 0.000 0.330 724 A C -1.377 175.509 177.584 -1.164 0.000 1.165 724 A CA -0.544 50.723 52.037 -1.284 0.000 0.813 724 A CB 0.649 18.453 19.000 -1.993 0.000 1.197 724 A HN 0.683 nan 8.150 nan 0.000 0.484 725 W N 0.756 121.573 121.300 -0.805 0.000 2.998 725 W HA 0.610 5.269 4.660 -0.001 0.000 0.335 725 W C 0.128 176.223 176.519 -0.706 0.000 1.110 725 W CA -0.714 56.101 57.345 -0.883 0.000 1.230 725 W CB 1.594 30.128 29.460 -1.543 0.000 1.405 725 W HN 0.721 nan 8.180 nan 0.000 0.493 726 R N 1.263 121.595 120.500 -0.279 0.000 2.389 726 R HA 0.371 4.710 4.340 -0.002 0.000 0.295 726 R C -0.062 175.982 176.300 -0.428 0.000 1.075 726 R CA 0.258 56.169 56.100 -0.315 0.000 1.005 726 R CB 0.435 30.500 30.300 -0.392 0.000 0.987 726 R HN 0.395 nan 8.270 nan 0.000 0.452 727 T N 7.928 122.323 114.554 -0.265 0.000 2.832 727 T HA 0.204 4.553 4.350 -0.002 0.000 0.296 727 T C -1.703 172.507 174.700 -0.816 0.000 0.968 727 T CA -1.018 60.897 62.100 -0.309 0.000 1.107 727 T CB 1.347 70.236 68.868 0.035 0.000 0.916 727 T HN 0.577 nan 8.240 nan 0.000 0.517 728 P HA 0.099 nan 4.420 nan 0.000 0.245 728 P C 0.693 177.196 177.300 -1.329 0.000 1.199 728 P CA 0.331 62.626 63.100 -1.342 0.000 0.807 728 P CB 0.026 30.250 31.700 -2.459 0.000 1.002 729 Y N -1.848 117.778 120.300 -1.123 0.000 2.490 729 Y HA 0.554 5.103 4.550 -0.002 0.000 0.281 729 Y C 1.417 176.982 175.900 -0.558 0.000 1.174 729 Y CA -0.182 57.115 58.100 -1.339 0.000 1.295 729 Y CB -1.111 36.791 38.460 -0.930 0.000 1.062 729 Y HN -0.034 nan 8.280 nan 0.000 0.522 730 G N 0.811 109.347 108.800 -0.439 0.000 2.225 730 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.264 730 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.264 730 G C 0.325 175.315 174.900 0.150 0.000 1.060 730 G CA -0.130 44.915 45.100 -0.091 0.000 0.833 730 G HN 0.976 nan 8.290 nan 0.000 0.498 731 A N -0.045 122.625 122.820 -0.249 0.000 2.540 731 A HA 0.571 4.890 4.320 -0.002 0.000 0.239 731 A C 1.117 178.661 177.584 -0.066 0.000 1.061 731 A CA 1.130 52.865 52.037 -0.503 0.000 0.758 731 A CB 0.483 18.846 19.000 -1.062 0.000 0.991 731 A HN 1.706 nan 8.150 nan 0.000 0.502 732 S N 2.325 118.077 115.700 0.088 0.000 2.416 732 S HA 0.250 4.719 4.470 -0.002 0.000 0.302 732 S C 1.119 175.522 174.600 -0.329 0.000 1.120 732 S CA -0.539 57.473 58.200 -0.313 0.000 1.067 732 S CB -0.707 62.172 63.200 -0.536 0.000 1.057 732 S HN 0.494 nan 8.310 nan 0.000 0.518 733 I N 4.554 124.857 120.570 -0.445 0.000 2.353 733 I HA 0.073 4.242 4.170 -0.002 0.000 0.248 733 I C 0.347 176.295 176.117 -0.282 0.000 1.119 733 I CA 0.658 61.731 61.300 -0.378 0.000 1.417 733 I CB -0.027 37.685 38.000 -0.479 0.000 1.078 733 I HN 0.744 nan 8.210 nan 0.000 0.421 734 F N -1.209 118.481 119.950 -0.433 0.000 2.719 734 F HA 0.616 5.142 4.527 -0.001 0.000 0.309 734 F C -1.490 174.032 175.800 -0.464 0.000 1.138 734 F CA -1.314 56.443 58.000 -0.405 0.000 0.943 734 F CB 0.909 39.665 39.000 -0.407 0.000 1.304 734 F HN -0.257 nan 8.300 nan 0.000 0.445 735 Q N 1.276 121.047 119.800 -0.048 0.000 2.359 735 Q HA 0.623 4.962 4.340 -0.002 0.000 0.274 735 Q C -1.554 174.429 176.000 -0.028 0.000 1.074 735 Q CA -1.213 54.503 55.803 -0.145 0.000 0.810 735 Q CB 2.543 31.131 28.738 -0.250 0.000 1.342 735 Q HN 0.855 nan 8.270 nan 0.000 0.427 736 S N 1.740 117.423 115.700 -0.029 0.000 2.647 736 S HA 0.470 4.939 4.470 -0.002 0.000 0.300 736 S C -1.388 173.209 174.600 -0.005 0.000 1.129 736 S CA -0.755 57.429 58.200 -0.028 0.000 1.029 736 S CB 1.021 64.204 63.200 -0.028 0.000 1.007 736 S HN 0.531 nan 8.310 nan 0.000 0.484 737 K N 3.936 124.333 120.400 -0.005 0.000 2.253 737 K HA 0.420 4.739 4.320 -0.002 0.000 0.277 737 K C -0.034 176.581 176.600 0.025 0.000 1.053 737 K CA -0.240 56.050 56.287 0.005 0.000 0.892 737 K CB 0.658 33.153 32.500 -0.009 0.000 1.102 737 K HN 0.720 nan 8.250 nan 0.000 0.469 738 E N 1.252 121.477 120.200 0.042 0.000 2.330 738 E HA 0.067 4.416 4.350 -0.002 0.000 0.256 738 E C 0.540 177.154 176.600 0.023 0.000 1.146 738 E CA -0.171 56.254 56.400 0.042 0.000 0.945 738 E CB 1.072 30.811 29.700 0.065 0.000 1.182 738 E HN 0.787 nan 8.360 nan 0.000 0.480 739 S N -0.735 114.973 115.700 0.013 0.000 2.489 739 S HA 0.010 4.479 4.470 -0.002 0.000 0.228 739 S C 0.869 175.477 174.600 0.013 0.000 0.995 739 S CA 0.225 58.429 58.200 0.008 0.000 0.934 739 S CB 0.277 63.476 63.200 -0.001 0.000 0.771 739 S HN 0.273 nan 8.310 nan 0.000 0.522 740 S N -0.145 115.566 115.700 0.018 0.000 2.776 740 S HA 0.589 5.058 4.470 -0.002 0.000 0.292 740 S C -0.611 174.004 174.600 0.025 0.000 1.187 740 S CA -0.396 57.816 58.200 0.019 0.000 0.834 740 S CB 1.287 64.495 63.200 0.014 0.000 1.199 740 S HN 0.355 nan 8.310 nan 0.000 0.514 741 S N 0.586 116.299 115.700 0.021 0.000 2.558 741 S HA 0.278 4.747 4.470 -0.002 0.000 0.291 741 S C -0.600 174.013 174.600 0.022 0.000 1.306 741 S CA -0.183 58.030 58.200 0.020 0.000 1.056 741 S CB -0.260 62.943 63.200 0.005 0.000 0.836 741 S HN 0.574 nan 8.310 nan 0.000 0.504 742 V N 7.451 127.382 119.914 0.029 0.000 2.293 742 V HA 0.268 4.388 4.120 -0.002 0.000 0.275 742 V C 0.308 176.412 176.094 0.016 0.000 1.021 742 V CA -0.538 61.783 62.300 0.036 0.000 0.815 742 V CB 0.995 32.856 31.823 0.063 0.000 1.025 742 V HN 0.802 nan 8.190 nan 0.000 0.448 743 L N 3.243 124.468 121.223 0.005 0.000 2.375 743 L HA 0.246 4.585 4.340 -0.002 0.000 0.215 743 L C 1.107 177.974 176.870 -0.005 0.000 1.108 743 L CA 0.863 55.692 54.840 -0.018 0.000 0.830 743 L CB -0.318 41.726 42.059 -0.026 0.000 0.959 743 L HN 0.860 nan 8.230 nan 0.000 0.457 744 S N -1.764 113.947 115.700 0.020 0.000 2.588 744 S HA 0.752 5.221 4.470 -0.002 0.000 0.269 744 S C -0.729 173.906 174.600 0.058 0.000 1.157 744 S CA -0.863 57.359 58.200 0.037 0.000 0.824 744 S CB 1.915 65.137 63.200 0.036 0.000 1.126 744 S HN 0.207 nan 8.310 nan 0.000 0.464 745 C N -0.354 118.989 119.300 0.071 0.000 3.307 745 C HA 0.931 5.390 4.460 -0.002 0.000 0.333 745 C C -1.860 173.192 174.990 0.103 0.000 1.291 745 C CA -0.469 58.601 59.018 0.087 0.000 1.273 745 C CB 0.727 28.514 27.740 0.079 0.000 1.580 745 C HN 1.128 nan 8.230 nan 0.000 0.481 746 D N -0.215 120.260 120.400 0.125 0.000 2.602 746 D HA 0.745 5.384 4.640 -0.002 0.000 0.236 746 D C -1.384 175.019 176.300 0.173 0.000 1.209 746 D CA -0.408 53.682 54.000 0.149 0.000 0.831 746 D CB 1.913 42.813 40.800 0.168 0.000 1.478 746 D HN 0.771 nan 8.370 nan 0.000 0.438 747 I N 1.419 122.112 120.570 0.205 0.000 2.509 747 I HA 0.308 4.478 4.170 -0.002 0.000 0.293 747 I C 0.430 176.745 176.117 0.331 0.000 1.020 747 I CA -0.848 60.599 61.300 0.245 0.000 1.088 747 I CB 1.964 40.053 38.000 0.148 0.000 1.267 747 I HN 0.385 nan 8.210 nan 0.000 0.430 748 S N 4.200 120.071 115.700 0.285 0.000 2.593 748 S HA 0.120 4.589 4.470 -0.002 0.000 0.269 748 S C 1.248 175.866 174.600 0.030 0.000 1.334 748 S CA -0.617 57.698 58.200 0.192 0.000 1.015 748 S CB 1.551 64.909 63.200 0.263 0.000 0.912 748 S HN 0.576 nan 8.310 nan 0.000 0.541 749 V N -1.076 118.671 119.914 -0.279 0.000 2.594 749 V HA -0.108 4.011 4.120 -0.002 0.000 0.253 749 V C 1.545 177.449 176.094 -0.318 0.000 1.069 749 V CA 1.757 63.565 62.300 -0.820 0.000 1.082 749 V CB -1.427 30.002 31.823 -0.656 0.000 0.680 749 V HN 0.952 nan 8.190 nan 0.000 0.469 750 D N -1.158 119.207 120.400 -0.058 0.000 2.340 750 D HA -0.005 4.634 4.640 -0.002 0.000 0.220 750 D C 0.801 177.182 176.300 0.135 0.000 1.039 750 D CA 0.598 54.626 54.000 0.048 0.000 0.866 750 D CB -0.514 40.331 40.800 0.074 0.000 0.913 750 D HN 0.442 nan 8.370 nan 0.000 0.523 751 D N -0.290 120.234 120.400 0.207 0.000 3.059 751 D HA -0.195 4.444 4.640 -0.002 0.000 0.220 751 D C 0.808 177.343 176.300 0.392 0.000 1.169 751 D CA 0.867 55.076 54.000 0.349 0.000 0.902 751 D CB -1.051 39.992 40.800 0.405 0.000 1.116 751 D HN 0.434 nan 8.370 nan 0.000 0.417 752 K N -1.227 119.296 120.400 0.205 0.000 2.361 752 K HA 0.031 4.350 4.320 -0.002 0.000 0.196 752 K C 0.181 176.559 176.600 -0.369 0.000 1.039 752 K CA 0.710 56.955 56.287 -0.071 0.000 1.001 752 K CB 0.437 32.769 32.500 -0.281 0.000 0.795 752 K HN 0.228 nan 8.250 nan 0.000 0.495 753 Y N -0.281 120.146 120.300 0.212 0.000 2.524 753 Y HA 0.447 4.996 4.550 -0.002 0.000 0.347 753 Y C -0.448 175.572 175.900 0.200 0.000 1.005 753 Y CA -1.150 57.053 58.100 0.173 0.000 1.025 753 Y CB 1.567 40.100 38.460 0.122 0.000 1.275 753 Y HN -0.239 nan 8.280 nan 0.000 0.460 754 I N 2.920 123.705 120.570 0.358 0.000 2.465 754 I HA 0.570 4.739 4.170 -0.002 0.000 0.291 754 I C -1.109 175.193 176.117 0.308 0.000 1.014 754 I CA -1.037 60.431 61.300 0.280 0.000 1.093 754 I CB 1.839 39.940 38.000 0.168 0.000 1.267 754 I HN 0.241 nan 8.210 nan 0.000 0.431 755 V N 4.119 124.169 119.914 0.227 0.000 2.495 755 V HA 0.582 4.702 4.120 -0.002 0.000 0.298 755 V C -0.031 176.158 176.094 0.160 0.000 1.031 755 V CA -0.431 61.978 62.300 0.181 0.000 0.871 755 V CB 2.175 34.063 31.823 0.108 0.000 0.988 755 V HN 0.879 nan 8.190 nan 0.000 0.432 756 T N 1.038 115.688 114.554 0.161 0.000 2.887 756 T HA 0.789 5.138 4.350 -0.002 0.000 0.288 756 T C -0.002 174.735 174.700 0.062 0.000 1.021 756 T CA -0.574 61.599 62.100 0.122 0.000 1.000 756 T CB 1.900 70.870 68.868 0.170 0.000 1.034 756 T HN 0.920 nan 8.240 nan 0.000 0.467 757 G N 0.298 109.123 108.800 0.042 0.000 2.371 757 G HA2 0.549 4.508 3.960 -0.002 0.000 0.326 757 G HA3 0.549 4.508 3.960 -0.002 0.000 0.326 757 G C -0.798 174.108 174.900 0.010 0.000 1.127 757 G CA -0.652 44.453 45.100 0.009 0.000 0.885 757 G HN 0.834 nan 8.290 nan 0.000 0.477 758 S N -0.251 115.447 115.700 -0.004 0.000 2.536 758 S HA 0.585 5.054 4.470 -0.002 0.000 0.298 758 S C 1.413 176.015 174.600 0.003 0.000 1.083 758 S CA 0.091 58.294 58.200 0.004 0.000 0.995 758 S CB 1.564 64.764 63.200 0.000 0.000 1.058 758 S HN 0.870 nan 8.310 nan 0.000 0.488 759 G N 1.363 110.167 108.800 0.008 0.000 2.509 759 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.218 759 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.218 759 G C 0.540 175.450 174.900 0.017 0.000 1.124 759 G CA 0.322 45.429 45.100 0.011 0.000 0.776 759 G HN 0.707 nan 8.290 nan 0.000 0.547 760 D N 0.637 121.045 120.400 0.013 0.000 2.352 760 D HA 0.124 4.763 4.640 -0.002 0.000 0.236 760 D C 0.578 176.890 176.300 0.019 0.000 1.148 760 D CA 0.045 54.053 54.000 0.014 0.000 0.844 760 D CB -0.118 40.685 40.800 0.006 0.000 0.933 760 D HN 0.266 nan 8.370 nan 0.000 0.507 761 K N -0.101 120.313 120.400 0.024 0.000 3.200 761 K HA -0.213 4.106 4.320 -0.002 0.000 0.272 761 K C -0.103 176.529 176.600 0.053 0.000 1.150 761 K CA 0.560 56.873 56.287 0.044 0.000 0.801 761 K CB -1.563 30.972 32.500 0.059 0.000 1.269 761 K HN 0.398 nan 8.250 nan 0.000 0.500 762 K N -1.898 118.509 120.400 0.013 0.000 2.578 762 K HA 0.816 5.135 4.320 -0.002 0.000 0.287 762 K C -1.432 175.127 176.600 -0.069 0.000 1.010 762 K CA -0.833 55.437 56.287 -0.028 0.000 0.889 762 K CB 1.872 34.339 32.500 -0.054 0.000 1.514 762 K HN 0.062 nan 8.250 nan 0.000 0.424 763 A N 0.559 123.286 122.820 -0.154 0.000 2.423 763 A HA 0.784 5.103 4.320 -0.002 0.000 0.304 763 A C -1.118 176.355 177.584 -0.185 0.000 1.104 763 A CA -0.740 51.206 52.037 -0.152 0.000 0.757 763 A CB 1.997 20.875 19.000 -0.202 0.000 1.313 763 A HN 0.592 nan 8.150 nan 0.000 0.423 764 T N 0.861 115.344 114.554 -0.119 0.000 2.848 764 T HA 0.527 4.876 4.350 -0.002 0.000 0.285 764 T C -0.788 173.837 174.700 -0.125 0.000 0.995 764 T CA -0.320 61.671 62.100 -0.182 0.000 0.970 764 T CB 1.343 70.082 68.868 -0.215 0.000 0.976 764 T HN 0.502 nan 8.240 nan 0.000 0.441 765 V N 4.083 123.885 119.914 -0.186 0.000 2.394 765 V HA 0.427 4.547 4.120 -0.002 0.000 0.282 765 V C -1.015 175.023 176.094 -0.094 0.000 1.031 765 V CA -0.756 61.511 62.300 -0.055 0.000 0.881 765 V CB 0.286 32.061 31.823 -0.080 0.000 0.982 765 V HN 0.808 nan 8.190 nan 0.000 0.451 766 Y N 2.173 122.499 120.300 0.043 0.000 2.377 766 Y HA 0.440 4.989 4.550 -0.002 0.000 0.339 766 Y C 0.447 176.393 175.900 0.077 0.000 1.011 766 Y CA -0.583 57.512 58.100 -0.008 0.000 1.093 766 Y CB 1.615 40.021 38.460 -0.090 0.000 1.201 766 Y HN 0.610 nan 8.280 nan 0.000 0.455 767 E N 2.490 122.775 120.200 0.142 0.000 2.200 767 E HA 0.368 4.717 4.350 -0.002 0.000 0.283 767 E C -1.298 175.205 176.600 -0.163 0.000 1.015 767 E CA -0.569 55.815 56.400 -0.026 0.000 0.819 767 E CB 0.987 30.686 29.700 -0.003 0.000 1.081 767 E HN 0.444 nan 8.360 nan 0.000 0.397 768 V N 6.273 126.041 119.914 -0.244 0.000 2.455 768 V HA 0.120 4.239 4.120 -0.002 0.000 0.273 768 V C 0.225 176.029 176.094 -0.483 0.000 1.045 768 V CA -0.443 61.620 62.300 -0.394 0.000 0.976 768 V CB 0.653 32.277 31.823 -0.331 0.000 0.993 768 V HN 0.599 nan 8.190 nan 0.000 0.475 769 I N 6.094 126.375 120.570 -0.483 0.000 2.315 769 I HA 0.406 4.575 4.170 -0.002 0.000 0.291 769 I C -0.043 175.828 176.117 -0.409 0.000 1.006 769 I CA -0.413 60.715 61.300 -0.286 0.000 1.265 769 I CB 0.430 38.370 38.000 -0.100 0.000 1.387 769 I HN 0.505 nan 8.210 nan 0.000 0.475 770 Y N 0.000 120.280 120.300 -0.033 0.000 2.660 770 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 770 Y CA 0.000 58.076 58.100 -0.040 0.000 1.940 770 Y CB 0.000 38.447 38.460 -0.023 0.000 1.050 770 Y HN 0.000 nan 8.280 nan 0.000 0.758