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_A 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 0.000 176.506 176.300 0.343 0.000 2.045 434 D CA 0.000 54.133 54.000 0.222 0.000 0.868 434 D CB 0.000 40.876 40.800 0.127 0.000 0.688 435 Y N 0.910 121.292 120.300 0.136 0.000 2.526 435 Y HA 0.389 4.937 4.550 -0.004 0.000 0.330 435 Y C -0.718 175.276 175.900 0.157 0.000 1.156 435 Y CA 0.283 58.472 58.100 0.149 0.000 1.419 435 Y CB 0.159 38.656 38.460 0.062 0.000 1.250 435 Y HN 0.170 nan 8.280 nan 0.000 0.540 436 F N 3.699 123.289 119.950 -0.601 0.000 2.470 436 F HA 0.506 5.031 4.527 -0.004 0.000 0.329 436 F C -0.174 175.082 175.800 -0.907 0.000 1.072 436 F CA -0.819 56.772 58.000 -0.681 0.000 0.989 436 F CB 1.723 40.184 39.000 -0.898 0.000 1.193 436 F HN 0.392 nan 8.300 nan 0.000 0.481 437 Q N 0.233 119.767 119.800 -0.443 0.000 2.365 437 Q HA 0.532 4.869 4.340 -0.004 0.000 0.269 437 Q C -0.015 175.872 176.000 -0.188 0.000 1.061 437 Q CA -1.050 54.566 55.803 -0.312 0.000 0.816 437 Q CB 2.192 30.817 28.738 -0.189 0.000 1.325 437 Q HN 0.886 nan 8.270 nan 0.000 0.446 438 G N 0.677 109.407 108.800 -0.117 0.000 2.568 438 G HA2 0.340 4.298 3.960 -0.004 0.000 0.231 438 G HA3 0.340 4.298 3.960 -0.004 0.000 0.231 438 G C -0.745 174.114 174.900 -0.069 0.000 1.261 438 G CA 0.283 45.340 45.100 -0.073 0.000 0.855 438 G HN 0.587 nan 8.290 nan 0.000 0.576 439 A N 1.910 124.696 122.820 -0.056 0.000 2.480 439 A HA 0.556 4.874 4.320 -0.004 0.000 0.289 439 A C -0.439 177.125 177.584 -0.035 0.000 1.044 439 A CA -0.616 51.391 52.037 -0.049 0.000 0.761 439 A CB 1.597 20.558 19.000 -0.065 0.000 1.289 439 A HN 0.934 nan 8.150 nan 0.000 0.401 440 M N 2.733 122.320 119.600 -0.022 0.000 2.235 440 M HA 0.627 5.105 4.480 -0.004 0.000 0.351 440 M C 0.475 176.771 176.300 -0.008 0.000 1.178 440 M CA 0.298 55.593 55.300 -0.009 0.000 1.143 440 M CB 0.860 33.462 32.600 0.003 0.000 1.530 440 M HN 0.910 nan 8.290 nan 0.000 0.461 441 G N 1.944 110.744 108.800 -0.001 0.000 3.013 441 G HA2 0.850 4.808 3.960 -0.004 0.000 0.278 441 G HA3 0.850 4.808 3.960 -0.004 0.000 0.278 441 G C -1.701 173.217 174.900 0.030 0.000 1.353 441 G CA -0.350 44.751 45.100 0.001 0.000 1.043 441 G HN 1.021 nan 8.290 nan 0.000 0.523 442 S N -1.334 114.386 115.700 0.034 0.000 2.570 442 S HA 0.789 5.256 4.470 -0.004 0.000 0.270 442 S C -1.160 173.485 174.600 0.076 0.000 1.149 442 S CA -0.992 57.249 58.200 0.069 0.000 0.837 442 S CB 2.463 65.688 63.200 0.041 0.000 1.124 442 S HN 0.694 nan 8.310 nan 0.000 0.465 443 K N 0.161 120.644 120.400 0.139 0.000 2.509 443 K HA 0.678 4.996 4.320 -0.004 0.000 0.266 443 K C -3.056 173.633 176.600 0.148 0.000 0.987 443 K CA -2.049 54.325 56.287 0.146 0.000 0.868 443 K CB 0.958 33.577 32.500 0.198 0.000 1.421 443 K HN 0.429 nan 8.250 nan 0.000 0.444 444 P HA -0.000 nan 4.420 nan 0.000 0.266 444 P C -1.037 176.353 177.300 0.149 0.000 1.193 444 P CA -0.195 62.970 63.100 0.108 0.000 0.770 444 P CB 0.306 32.071 31.700 0.109 0.000 0.836 445 A N 2.430 125.270 122.820 0.033 0.000 2.566 445 A HA 0.062 4.379 4.320 -0.004 0.000 0.245 445 A C 0.336 177.938 177.584 0.030 0.000 1.056 445 A CA 0.306 52.244 52.037 -0.164 0.000 0.757 445 A CB -0.806 18.001 19.000 -0.323 0.000 0.979 445 A HN 0.752 nan 8.150 nan 0.000 0.508 446 Y N 0.850 121.169 120.300 0.032 0.000 2.426 446 Y HA 0.464 5.012 4.550 -0.004 0.000 0.249 446 Y C 0.727 176.828 175.900 0.336 0.000 1.103 446 Y CA -0.026 58.252 58.100 0.296 0.000 1.256 446 Y CB -0.168 38.467 38.460 0.291 0.000 1.208 446 Y HN 0.548 nan 8.280 nan 0.000 0.519 447 S N 0.734 116.224 115.700 -0.351 0.000 2.519 447 S HA 0.706 5.174 4.470 -0.004 0.000 0.309 447 S C -1.481 172.904 174.600 -0.360 0.000 1.100 447 S CA -0.454 57.708 58.200 -0.065 0.000 1.059 447 S CB 0.313 63.569 63.200 0.093 0.000 1.008 447 S HN 0.184 nan 8.310 nan 0.000 0.478 448 F N 2.780 122.886 119.950 0.261 0.000 2.556 448 F HA 0.404 4.930 4.527 -0.003 0.000 0.314 448 F C -0.020 175.951 175.800 0.284 0.000 1.106 448 F CA -0.862 57.272 58.000 0.222 0.000 0.911 448 F CB 1.831 40.937 39.000 0.177 0.000 1.190 448 F HN 0.703 nan 8.300 nan 0.000 0.448 449 H N 2.027 121.238 119.070 0.235 0.000 2.488 449 H HA 0.702 5.256 4.556 -0.003 0.000 0.322 449 H C -1.418 173.915 175.328 0.008 0.000 1.078 449 H CA -0.685 55.347 56.048 -0.026 0.000 1.260 449 H CB 1.236 30.968 29.762 -0.050 0.000 1.425 449 H HN 0.361 nan 8.280 nan 0.000 0.471 450 V N 6.207 125.848 119.914 -0.454 0.000 2.384 450 V HA 0.276 4.393 4.120 -0.004 0.000 0.287 450 V C 0.490 176.289 176.094 -0.491 0.000 1.020 450 V CA -0.505 61.608 62.300 -0.311 0.000 0.850 450 V CB 1.197 32.943 31.823 -0.128 0.000 0.987 450 V HN 1.026 nan 8.190 nan 0.000 0.436 451 T N 2.128 116.480 114.554 -0.337 0.000 2.862 451 T HA 0.576 4.924 4.350 -0.004 0.000 0.276 451 T C 1.571 176.204 174.700 -0.111 0.000 0.974 451 T CA 0.094 62.059 62.100 -0.224 0.000 0.966 451 T CB 1.605 70.407 68.868 -0.110 0.000 1.072 451 T HN 0.778 nan 8.240 nan 0.000 0.538 452 A N 1.312 124.095 122.820 -0.061 0.000 1.954 452 A HA -0.273 4.045 4.320 -0.004 0.000 0.222 452 A C 1.894 179.455 177.584 -0.040 0.000 1.199 452 A CA 2.593 54.607 52.037 -0.039 0.000 0.657 452 A CB -1.480 17.507 19.000 -0.021 0.000 0.823 452 A HN 0.964 nan 8.150 nan 0.000 0.463 453 D N -0.135 120.242 120.400 -0.038 0.000 2.126 453 D HA 0.007 4.645 4.640 -0.004 0.000 0.190 453 D C 1.212 177.490 176.300 -0.036 0.000 1.001 453 D CA 1.534 55.515 54.000 -0.032 0.000 0.841 453 D CB -0.866 39.920 40.800 -0.025 0.000 0.949 453 D HN 0.524 nan 8.370 nan 0.000 0.446 454 G N -0.928 107.846 108.800 -0.044 0.000 2.470 454 G HA2 0.425 4.383 3.960 -0.004 0.000 0.320 454 G HA3 0.425 4.383 3.960 -0.004 0.000 0.320 454 G C -0.968 173.906 174.900 -0.042 0.000 1.245 454 G CA -0.492 44.575 45.100 -0.053 0.000 0.935 454 G HN -0.009 nan 8.290 nan 0.000 0.476 455 Q N -0.503 119.279 119.800 -0.032 0.000 2.397 455 Q HA -0.156 4.181 4.340 -0.004 0.000 0.352 455 Q C -0.453 175.531 176.000 -0.026 0.000 1.363 455 Q CA 0.829 56.618 55.803 -0.023 0.000 0.937 455 Q CB -1.072 27.651 28.738 -0.024 0.000 1.084 455 Q HN 0.704 nan 8.270 nan 0.000 0.314 456 M N 2.834 122.439 119.600 0.010 0.000 2.114 456 M HA 0.378 4.855 4.480 -0.004 0.000 0.332 456 M C -0.485 175.916 176.300 0.168 0.000 1.014 456 M CA -0.529 54.817 55.300 0.076 0.000 0.956 456 M CB 1.484 34.093 32.600 0.016 0.000 1.551 456 M HN 0.234 nan 8.290 nan 0.000 0.427 457 Q N 4.530 124.464 119.800 0.223 0.000 2.365 457 Q HA 0.578 4.915 4.340 -0.004 0.000 0.269 457 Q C -2.436 173.694 176.000 0.217 0.000 1.061 457 Q CA -1.924 54.005 55.803 0.209 0.000 0.816 457 Q CB 1.986 30.795 28.738 0.118 0.000 1.325 457 Q HN 0.336 nan 8.270 nan 0.000 0.446 458 P HA 0.007 nan 4.420 nan 0.000 0.267 458 P C -0.302 176.854 177.300 -0.240 0.000 1.200 458 P CA -0.100 62.764 63.100 -0.393 0.000 0.772 458 P CB 0.503 31.957 31.700 -0.409 0.000 0.855 459 V N 5.024 124.759 119.914 -0.299 0.000 2.488 459 V HA 0.184 4.302 4.120 -0.004 0.000 0.277 459 V C -1.656 174.194 176.094 -0.408 0.000 1.046 459 V CA -1.181 61.013 62.300 -0.178 0.000 0.986 459 V CB 0.329 32.190 31.823 0.063 0.000 0.989 459 V HN 0.588 nan 8.190 nan 0.000 0.475 460 P HA 0.340 nan 4.420 nan 0.000 0.287 460 P C -0.871 176.290 177.300 -0.232 0.000 1.307 460 P CA -0.438 62.482 63.100 -0.299 0.000 0.777 460 P CB 0.344 31.940 31.700 -0.174 0.000 0.883 461 F N 5.230 125.016 119.950 -0.273 0.000 2.456 461 F HA 0.257 4.782 4.527 -0.004 0.000 0.358 461 F C -1.012 174.619 175.800 -0.280 0.000 1.095 461 F CA -2.559 55.223 58.000 -0.364 0.000 1.216 461 F CB -0.714 38.162 39.000 -0.207 0.000 1.125 461 F HN 0.273 nan 8.300 nan 0.000 0.549 462 P HA 0.157 nan 4.420 nan 0.000 0.273 462 P C -2.207 175.101 177.300 0.014 0.000 1.250 462 P CA -1.199 61.866 63.100 -0.058 0.000 0.793 462 P CB 0.176 31.835 31.700 -0.068 0.000 1.011 463 P HA -0.149 nan 4.420 nan 0.000 0.218 463 P C 0.622 177.946 177.300 0.039 0.000 1.146 463 P CA 1.566 64.684 63.100 0.031 0.000 0.813 463 P CB -0.163 31.552 31.700 0.024 0.000 0.778 464 D N -1.945 118.485 120.400 0.050 0.000 2.424 464 D HA 0.185 4.823 4.640 -0.004 0.000 0.220 464 D C 1.356 177.696 176.300 0.067 0.000 1.150 464 D CA -0.222 53.810 54.000 0.054 0.000 0.831 464 D CB -0.519 40.317 40.800 0.059 0.000 0.981 464 D HN 0.005 nan 8.370 nan 0.000 0.500 465 A N 0.601 123.464 122.820 0.070 0.000 1.877 465 A HA -0.031 4.287 4.320 -0.004 0.000 0.216 465 A C 2.042 179.588 177.584 -0.063 0.000 1.186 465 A CA 1.001 53.068 52.037 0.050 0.000 0.620 465 A CB -0.414 18.538 19.000 -0.080 0.000 0.822 465 A HN 0.348 nan 8.150 nan 0.000 0.443 466 L N -1.905 119.291 121.223 -0.046 0.000 2.766 466 L HA 0.526 4.863 4.340 -0.004 0.000 0.242 466 L C 0.097 176.934 176.870 -0.055 0.000 1.136 466 L CA 0.030 54.827 54.840 -0.072 0.000 0.933 466 L CB 0.582 42.618 42.059 -0.038 0.000 1.241 466 L HN 0.443 nan 8.230 nan 0.000 0.522 467 I N -0.377 120.177 120.570 -0.025 0.000 2.787 467 I HA 0.677 4.845 4.170 -0.004 0.000 0.294 467 I C -1.049 175.075 176.117 0.012 0.000 1.365 467 I CA -0.306 60.987 61.300 -0.011 0.000 1.029 467 I CB 2.153 40.154 38.000 0.001 0.000 1.313 467 I HN 0.024 nan 8.210 nan 0.000 0.431 468 G N 5.180 113.994 108.800 0.023 0.000 2.352 468 G HA2 0.229 4.186 3.960 -0.004 0.000 0.302 468 G HA3 0.229 4.186 3.960 -0.004 0.000 0.302 468 G C -3.401 171.533 174.900 0.057 0.000 1.370 468 G CA -0.872 44.252 45.100 0.040 0.000 0.918 468 G HN 0.390 nan 8.290 nan 0.000 0.610 469 P HA 0.377 nan 4.420 nan 0.000 0.263 469 P C 1.084 178.427 177.300 0.072 0.000 1.195 469 P CA 1.883 65.014 63.100 0.052 0.000 0.762 469 P CB 0.891 32.614 31.700 0.038 0.000 0.799 470 G N 2.853 111.691 108.800 0.064 0.000 2.184 470 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.264 470 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.264 470 G C 0.084 175.163 174.900 0.299 0.000 0.975 470 G CA -0.417 44.752 45.100 0.114 0.000 0.642 470 G HN 0.481 nan 8.290 nan 0.000 0.536 471 I N 1.678 122.354 120.570 0.176 0.000 2.315 471 I HA 0.342 4.510 4.170 -0.004 0.000 0.291 471 I C -1.976 174.061 176.117 -0.133 0.000 1.006 471 I CA -3.282 57.999 61.300 -0.032 0.000 1.265 471 I CB 0.808 38.782 38.000 -0.043 0.000 1.387 471 I HN -0.173 nan 8.210 nan 0.000 0.475 472 P HA 0.232 nan 4.420 nan 0.000 0.269 472 P C 0.577 177.644 177.300 -0.388 0.000 1.209 472 P CA -0.077 62.580 63.100 -0.738 0.000 0.776 472 P CB 0.902 32.032 31.700 -0.951 0.000 0.876 473 R N 1.398 121.692 120.500 -0.343 0.000 2.112 473 R HA 0.064 4.402 4.340 -0.004 0.000 0.216 473 R C 0.902 177.162 176.300 -0.066 0.000 1.080 473 R CA 0.897 56.922 56.100 -0.126 0.000 0.996 473 R CB -0.035 30.263 30.300 -0.004 0.000 0.902 473 R HN 0.746 nan 8.270 nan 0.000 0.449 474 H N -2.953 115.866 119.070 -0.418 0.000 2.904 474 H HA 0.548 5.102 4.556 -0.004 0.000 0.290 474 H C -2.014 172.810 175.328 -0.840 0.000 1.437 474 H CA -0.987 54.715 56.048 -0.576 0.000 1.147 474 H CB 0.880 30.381 29.762 -0.435 0.000 1.824 474 H HN -0.007 nan 8.280 nan 0.000 0.505 475 A N 1.571 123.757 122.820 -1.056 0.000 2.371 475 A HA 0.664 4.982 4.320 -0.004 0.000 0.311 475 A C -0.378 176.964 177.584 -0.403 0.000 1.068 475 A CA -0.824 50.686 52.037 -0.878 0.000 0.744 475 A CB 1.392 19.684 19.000 -1.180 0.000 1.239 475 A HN 0.835 nan 8.150 nan 0.000 0.435 476 R N 1.967 122.315 120.500 -0.254 0.000 2.494 476 R HA 0.564 4.902 4.340 -0.004 0.000 0.305 476 R C -0.356 175.906 176.300 -0.063 0.000 0.959 476 R CA -0.596 55.414 56.100 -0.151 0.000 0.864 476 R CB 1.239 31.402 30.300 -0.227 0.000 1.159 476 R HN 0.744 nan 8.270 nan 0.000 0.446 477 Q N 3.904 123.622 119.800 -0.138 0.000 2.289 477 Q HA 0.114 4.452 4.340 -0.004 0.000 0.273 477 Q C 0.214 176.091 176.000 -0.205 0.000 1.029 477 Q CA 0.019 55.613 55.803 -0.349 0.000 0.896 477 Q CB 0.750 29.244 28.738 -0.407 0.000 1.182 477 Q HN 0.946 nan 8.270 nan 0.000 0.385 478 I N 0.211 120.667 120.570 -0.190 0.000 4.456 478 I HA 0.422 4.589 4.170 -0.004 0.000 0.329 478 I C -0.251 175.795 176.117 -0.117 0.000 1.313 478 I CA -0.472 60.766 61.300 -0.103 0.000 1.205 478 I CB 0.597 38.584 38.000 -0.021 0.000 1.179 478 I HN 0.356 nan 8.210 nan 0.000 0.419 479 N N 0.443 119.042 118.700 -0.168 0.000 2.591 479 N HA 0.402 5.140 4.740 -0.004 0.000 0.263 479 N C -1.344 174.033 175.510 -0.221 0.000 1.308 479 N CA -0.383 52.566 53.050 -0.168 0.000 0.837 479 N CB 2.738 41.127 38.487 -0.165 0.000 1.548 479 N HN -0.107 nan 8.380 nan 0.000 0.493 480 T N 1.416 115.840 114.554 -0.216 0.000 2.879 480 T HA 0.459 4.807 4.350 -0.004 0.000 0.290 480 T C -0.459 174.036 174.700 -0.342 0.000 0.993 480 T CA -0.451 61.503 62.100 -0.242 0.000 0.975 480 T CB 0.929 69.694 68.868 -0.171 0.000 0.981 480 T HN 0.187 nan 8.240 nan 0.000 0.439 481 L N 4.076 124.992 121.223 -0.513 0.000 2.276 481 L HA 0.473 4.811 4.340 -0.004 0.000 0.286 481 L C 0.347 176.781 176.870 -0.726 0.000 1.024 481 L CA -0.661 53.542 54.840 -1.062 0.000 0.826 481 L CB 0.649 41.742 42.059 -1.610 0.000 1.211 481 L HN 0.623 nan 8.230 nan 0.000 0.422 482 N N 1.939 120.389 118.700 -0.416 0.000 3.124 482 N HA 0.001 4.739 4.740 -0.004 0.000 0.284 482 N C 1.134 176.792 175.510 0.247 0.000 1.209 482 N CA -0.248 52.799 53.050 -0.005 0.000 1.149 482 N CB 0.183 38.708 38.487 0.064 0.000 1.434 482 N HN 0.528 nan 8.380 nan 0.000 0.529 483 H N 1.686 120.858 119.070 0.169 0.000 2.352 483 H HA -0.130 4.424 4.556 -0.004 0.000 0.299 483 H C 1.687 177.131 175.328 0.194 0.000 1.097 483 H CA 2.422 58.666 56.048 0.325 0.000 1.311 483 H CB 0.201 30.107 29.762 0.240 0.000 1.377 483 H HN 0.685 nan 8.280 nan 0.000 0.504 484 G N 0.016 109.006 108.800 0.316 0.000 2.175 484 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.244 484 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.244 484 G C -0.060 174.969 174.900 0.216 0.000 0.982 484 G CA 0.495 45.720 45.100 0.209 0.000 0.641 484 G HN 0.481 nan 8.290 nan 0.000 0.527 485 E N -0.559 119.814 120.200 0.287 0.000 2.369 485 E HA 0.548 4.895 4.350 -0.004 0.000 0.270 485 E C 0.367 177.030 176.600 0.105 0.000 0.909 485 E CA -0.387 56.120 56.400 0.180 0.000 0.775 485 E CB 2.090 31.884 29.700 0.157 0.000 1.270 485 E HN 0.852 nan 8.360 nan 0.000 0.445 486 V N 0.365 120.377 119.914 0.164 0.000 2.673 486 V HA 0.075 4.193 4.120 -0.004 0.000 0.303 486 V C -0.300 175.797 176.094 0.004 0.000 1.046 486 V CA -0.147 62.190 62.300 0.063 0.000 1.126 486 V CB 0.530 32.344 31.823 -0.014 0.000 0.934 486 V HN 0.341 nan 8.190 nan 0.000 0.487 487 V N 6.960 126.844 119.914 -0.051 0.000 2.288 487 V HA 0.169 4.287 4.120 -0.004 0.000 0.266 487 V C 0.966 177.037 176.094 -0.038 0.000 1.048 487 V CA -0.147 62.106 62.300 -0.077 0.000 0.842 487 V CB 0.125 31.917 31.823 -0.051 0.000 1.064 487 V HN 1.174 nan 8.190 nan 0.000 0.472 488 C N 3.333 122.618 119.300 -0.025 0.000 2.514 488 C HA 0.527 4.985 4.460 -0.004 0.000 0.271 488 C C 1.304 176.302 174.990 0.014 0.000 1.399 488 C CA 0.411 59.409 59.018 -0.033 0.000 1.765 488 C CB -0.912 26.806 27.740 -0.038 0.000 1.893 488 C HN 0.882 nan 8.230 nan 0.000 0.531 489 A N 0.233 123.081 122.820 0.046 0.000 2.488 489 A HA 0.703 5.021 4.320 -0.004 0.000 0.298 489 A C -0.916 176.731 177.584 0.104 0.000 1.044 489 A CA -0.258 51.825 52.037 0.077 0.000 0.693 489 A CB 1.167 20.223 19.000 0.093 0.000 1.272 489 A HN 0.610 nan 8.150 nan 0.000 0.402 490 V N -0.803 119.182 119.914 0.119 0.000 2.841 490 V HA 0.985 5.102 4.120 -0.004 0.000 0.310 490 V C -0.542 175.658 176.094 0.176 0.000 1.090 490 V CA -0.456 61.936 62.300 0.153 0.000 0.930 490 V CB 1.443 33.341 31.823 0.125 0.000 1.014 490 V HN 0.981 nan 8.190 nan 0.000 0.425 491 T N 4.438 119.133 114.554 0.235 0.000 2.916 491 T HA 0.725 5.072 4.350 -0.004 0.000 0.305 491 T C -0.636 174.256 174.700 0.321 0.000 1.119 491 T CA -0.354 61.895 62.100 0.248 0.000 1.008 491 T CB 1.794 70.783 68.868 0.202 0.000 1.129 491 T HN 0.732 nan 8.240 nan 0.000 0.480 492 I N 2.238 122.969 120.570 0.269 0.000 2.412 492 I HA 0.409 4.577 4.170 -0.004 0.000 0.296 492 I C 1.017 177.298 176.117 0.274 0.000 0.987 492 I CA -0.819 60.630 61.300 0.248 0.000 1.180 492 I CB 1.820 39.933 38.000 0.187 0.000 1.340 492 I HN 0.775 nan 8.210 nan 0.000 0.455 493 S N 3.748 119.635 115.700 0.311 0.000 2.580 493 S HA 0.135 4.603 4.470 -0.004 0.000 0.266 493 S C -0.237 174.465 174.600 0.169 0.000 1.354 493 S CA -0.495 57.884 58.200 0.298 0.000 1.008 493 S CB 0.777 64.191 63.200 0.357 0.000 0.898 493 S HN 0.679 nan 8.310 nan 0.000 0.555 494 N N 1.710 120.492 118.700 0.137 0.000 2.448 494 N HA 0.486 5.223 4.740 -0.004 0.000 0.279 494 N C -2.642 172.916 175.510 0.079 0.000 1.025 494 N CA -1.738 51.361 53.050 0.082 0.000 0.898 494 N CB 1.039 39.553 38.487 0.045 0.000 1.303 494 N HN 0.593 nan 8.380 nan 0.000 0.495 495 P HA 0.121 nan 4.420 nan 0.000 0.270 495 P C -0.443 176.890 177.300 0.054 0.000 1.223 495 P CA -0.221 62.910 63.100 0.051 0.000 0.785 495 P CB 0.111 31.833 31.700 0.037 0.000 0.923 496 T N -1.171 113.411 114.554 0.047 0.000 2.888 496 T HA 0.225 4.573 4.350 -0.004 0.000 0.301 496 T C 0.690 175.342 174.700 -0.080 0.000 1.001 496 T CA -0.236 61.866 62.100 0.003 0.000 1.147 496 T CB 1.424 70.298 68.868 0.010 0.000 0.931 496 T HN 0.772 nan 8.240 nan 0.000 0.541 497 R N 1.506 121.926 120.500 -0.134 0.000 2.843 497 R HA 0.032 4.369 4.340 -0.004 0.000 0.045 497 R C -0.390 175.658 176.300 -0.420 0.000 0.808 497 R CA -0.280 55.644 56.100 -0.293 0.000 2.872 497 R CB 0.377 30.495 30.300 -0.304 0.000 1.270 497 R HN 0.785 nan 8.270 nan 0.000 0.510 498 H N 0.504 119.548 119.070 -0.043 0.000 2.621 498 H HA 0.526 5.080 4.556 -0.004 0.000 0.360 498 H C -0.933 174.328 175.328 -0.111 0.000 1.163 498 H CA -0.591 55.387 56.048 -0.117 0.000 1.194 498 H CB 2.441 32.058 29.762 -0.241 0.000 1.649 498 H HN -0.129 nan 8.280 nan 0.000 0.532 499 V N 2.705 122.617 119.914 -0.003 0.000 2.604 499 V HA 0.220 4.337 4.120 -0.004 0.000 0.305 499 V C -0.987 175.078 176.094 -0.049 0.000 1.043 499 V CA -0.785 61.543 62.300 0.047 0.000 0.888 499 V CB 1.413 33.277 31.823 0.068 0.000 0.995 499 V HN 0.579 nan 8.190 nan 0.000 0.429 500 Y N 1.876 122.312 120.300 0.225 0.000 2.331 500 Y HA 0.586 5.134 4.550 -0.004 0.000 0.338 500 Y C 0.721 176.761 175.900 0.232 0.000 0.992 500 Y CA -0.702 57.521 58.100 0.205 0.000 1.121 500 Y CB 1.970 40.489 38.460 0.098 0.000 1.184 500 Y HN 0.670 nan 8.280 nan 0.000 0.469 501 T N -0.373 114.442 114.554 0.435 0.000 2.792 501 T HA 0.659 5.007 4.350 -0.004 0.000 0.280 501 T C 0.088 174.994 174.700 0.343 0.000 0.990 501 T CA -0.971 61.362 62.100 0.388 0.000 0.960 501 T CB 1.362 70.546 68.868 0.527 0.000 0.939 501 T HN 0.877 nan 8.240 nan 0.000 0.439 502 G N 1.382 110.289 108.800 0.178 0.000 2.327 502 G HA2 0.585 4.542 3.960 -0.004 0.000 0.302 502 G HA3 0.585 4.542 3.960 -0.004 0.000 0.302 502 G C 0.268 175.151 174.900 -0.028 0.000 1.113 502 G CA -0.403 44.769 45.100 0.119 0.000 0.921 502 G HN 1.062 nan 8.290 nan 0.000 0.425 503 G N 1.255 110.000 108.800 -0.092 0.000 3.286 503 G HA2 0.445 4.402 3.960 -0.004 0.000 0.166 503 G HA3 0.445 4.402 3.960 -0.004 0.000 0.166 503 G C -0.381 174.532 174.900 0.021 0.000 1.155 503 G CA -0.656 44.322 45.100 -0.203 0.000 0.871 503 G HN 0.521 nan 8.290 nan 0.000 0.637 504 K N 0.547 120.883 120.400 -0.106 0.000 2.276 504 K HA 0.442 4.760 4.320 -0.004 0.000 0.285 504 K C 0.917 177.456 176.600 -0.102 0.000 1.062 504 K CA 0.728 56.807 56.287 -0.347 0.000 0.918 504 K CB 1.010 33.237 32.500 -0.455 0.000 1.055 504 K HN 0.894 nan 8.250 nan 0.000 0.477 505 G N 2.249 110.999 108.800 -0.084 0.000 2.458 505 G HA2 -0.337 3.620 3.960 -0.004 0.000 0.237 505 G HA3 -0.337 3.620 3.960 -0.004 0.000 0.237 505 G C 0.127 175.046 174.900 0.032 0.000 1.113 505 G CA 0.386 45.476 45.100 -0.016 0.000 0.655 505 G HN 0.789 nan 8.290 nan 0.000 0.513 506 C N -1.136 118.199 119.300 0.059 0.000 3.090 506 C HA 0.857 5.315 4.460 -0.004 0.000 0.305 506 C C 0.017 175.073 174.990 0.110 0.000 1.292 506 C CA -0.936 58.111 59.018 0.048 0.000 1.482 506 C CB 1.664 29.404 27.740 0.000 0.000 1.897 506 C HN 0.794 nan 8.230 nan 0.000 0.469 507 V N 2.540 122.461 119.914 0.010 0.000 2.439 507 V HA 0.441 4.558 4.120 -0.004 0.000 0.282 507 V C 0.162 176.241 176.094 -0.026 0.000 1.039 507 V CA -0.085 62.251 62.300 0.060 0.000 0.913 507 V CB 1.259 33.065 31.823 -0.029 0.000 0.983 507 V HN 0.887 nan 8.190 nan 0.000 0.460 508 K N 3.220 123.648 120.400 0.047 0.000 2.138 508 K HA 0.717 5.034 4.320 -0.004 0.000 0.263 508 K C -1.179 175.237 176.600 -0.308 0.000 0.965 508 K CA -0.653 55.476 56.287 -0.263 0.000 0.868 508 K CB 2.191 34.419 32.500 -0.453 0.000 1.083 508 K HN 0.452 nan 8.250 nan 0.000 0.443 509 V N 2.617 122.196 119.914 -0.559 0.000 2.417 509 V HA 0.376 4.494 4.120 -0.004 0.000 0.291 509 V C -1.222 174.520 176.094 -0.585 0.000 1.024 509 V CA -0.937 61.045 62.300 -0.530 0.000 0.861 509 V CB 0.586 32.124 31.823 -0.475 0.000 0.985 509 V HN 0.683 nan 8.190 nan 0.000 0.436 510 W N 1.915 123.108 121.300 -0.178 0.000 2.656 510 W HA 0.496 5.154 4.660 -0.004 0.000 0.327 510 W C -0.200 176.321 176.519 0.003 0.000 1.041 510 W CA -0.631 56.670 57.345 -0.073 0.000 1.229 510 W CB 1.220 30.634 29.460 -0.077 0.000 1.397 510 W HN 0.447 nan 8.180 nan 0.000 0.479 511 D N 4.157 124.704 120.400 0.246 0.000 2.441 511 D HA 0.113 4.750 4.640 -0.004 0.000 0.221 511 D C 0.871 177.199 176.300 0.047 0.000 1.156 511 D CA -0.215 53.848 54.000 0.105 0.000 0.896 511 D CB 0.570 41.474 40.800 0.173 0.000 1.028 511 D HN 0.519 nan 8.370 nan 0.000 0.509 512 I N 0.980 121.517 120.570 -0.055 0.000 3.564 512 I HA 0.009 4.177 4.170 -0.004 0.000 0.294 512 I C 1.556 177.581 176.117 -0.153 0.000 1.289 512 I CA 0.094 61.340 61.300 -0.089 0.000 1.325 512 I CB -0.033 37.883 38.000 -0.141 0.000 1.039 512 I HN 0.159 nan 8.210 nan 0.000 0.474 513 S N -0.130 115.439 115.700 -0.219 0.000 2.470 513 S HA -0.015 4.453 4.470 -0.004 0.000 0.225 513 S C 0.526 174.886 174.600 -0.400 0.000 1.006 513 S CA 0.098 58.112 58.200 -0.309 0.000 0.934 513 S CB -0.744 62.229 63.200 -0.378 0.000 0.778 513 S HN 0.629 nan 8.310 nan 0.000 0.517 514 H N 2.329 121.365 119.070 -0.057 0.000 2.685 514 H HA 0.393 4.947 4.556 -0.004 0.000 0.286 514 H C -1.865 173.452 175.328 -0.017 0.000 1.102 514 H CA -1.830 54.201 56.048 -0.028 0.000 1.254 514 H CB 1.178 30.930 29.762 -0.016 0.000 1.397 514 H HN 0.180 nan 8.280 nan 0.000 0.473 515 P HA -0.194 nan 4.420 nan 0.000 0.216 515 P C 1.812 179.135 177.300 0.038 0.000 1.157 515 P CA 1.582 64.697 63.100 0.025 0.000 0.880 515 P CB 0.186 31.895 31.700 0.016 0.000 0.791 516 G N -1.497 107.335 108.800 0.053 0.000 2.534 516 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.217 516 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.217 516 G C 0.638 175.567 174.900 0.049 0.000 1.128 516 G CA 0.007 45.131 45.100 0.041 0.000 0.784 516 G HN 0.266 nan 8.290 nan 0.000 0.542 517 N N 0.821 119.564 118.700 0.073 0.000 2.411 517 N HA 0.117 4.855 4.740 -0.004 0.000 0.261 517 N C 1.040 176.618 175.510 0.113 0.000 1.248 517 N CA 0.205 53.307 53.050 0.087 0.000 0.885 517 N CB 0.973 39.532 38.487 0.121 0.000 1.062 517 N HN -0.037 nan 8.380 nan 0.000 0.471 518 K N -0.161 120.304 120.400 0.108 0.000 2.374 518 K HA 0.146 4.464 4.320 -0.004 0.000 0.202 518 K C 0.136 176.886 176.600 0.250 0.000 1.040 518 K CA 0.085 56.457 56.287 0.141 0.000 1.085 518 K CB 0.372 32.919 32.500 0.078 0.000 0.873 518 K HN 0.464 nan 8.250 nan 0.000 0.539 519 S N 1.012 116.826 115.700 0.191 0.000 2.599 519 S HA 0.612 5.080 4.470 -0.004 0.000 0.287 519 S C -2.856 171.587 174.600 -0.261 0.000 1.105 519 S CA -1.495 56.729 58.200 0.039 0.000 0.899 519 S CB 1.698 64.875 63.200 -0.038 0.000 1.100 519 S HN -0.213 nan 8.310 nan 0.000 0.482 520 P HA 0.116 nan 4.420 nan 0.000 0.270 520 P C 0.876 177.899 177.300 -0.462 0.000 1.223 520 P CA -0.448 62.043 63.100 -1.015 0.000 0.785 520 P CB 0.361 31.352 31.700 -1.182 0.000 0.923 521 V N -1.566 118.132 119.914 -0.361 0.000 3.354 521 V HA 0.153 4.271 4.120 -0.004 0.000 0.258 521 V C 0.389 176.345 176.094 -0.229 0.000 1.159 521 V CA 1.170 63.346 62.300 -0.208 0.000 1.125 521 V CB -0.795 30.976 31.823 -0.087 0.000 0.774 521 V HN 0.648 nan 8.190 nan 0.000 0.464 522 S N -0.911 114.602 115.700 -0.312 0.000 2.636 522 S HA 0.614 5.082 4.470 -0.004 0.000 0.268 522 S C -1.148 173.259 174.600 -0.322 0.000 1.159 522 S CA -0.680 57.362 58.200 -0.265 0.000 0.815 522 S CB 2.157 65.238 63.200 -0.199 0.000 1.130 522 S HN 0.491 nan 8.310 nan 0.000 0.471 523 Q N 0.314 119.960 119.800 -0.257 0.000 2.305 523 Q HA 0.589 4.927 4.340 -0.004 0.000 0.271 523 Q C -2.197 173.646 176.000 -0.261 0.000 1.046 523 Q CA -0.883 54.764 55.803 -0.259 0.000 0.798 523 Q CB 1.306 29.913 28.738 -0.218 0.000 1.286 523 Q HN 0.610 nan 8.270 nan 0.000 0.435 524 L N 4.097 125.102 121.223 -0.363 0.000 2.283 524 L HA 0.365 4.703 4.340 -0.004 0.000 0.281 524 L C -0.856 175.828 176.870 -0.309 0.000 1.033 524 L CA -0.231 54.213 54.840 -0.660 0.000 0.848 524 L CB 1.083 42.397 42.059 -1.241 0.000 1.226 524 L HN 0.585 nan 8.230 nan 0.000 0.429 525 D N 2.189 122.570 120.400 -0.032 0.000 2.336 525 D HA 0.175 4.812 4.640 -0.004 0.000 0.249 525 D C 0.509 176.964 176.300 0.259 0.000 1.213 525 D CA 0.009 54.066 54.000 0.096 0.000 0.870 525 D CB 1.300 42.157 40.800 0.095 0.000 1.076 525 D HN 0.536 nan 8.370 nan 0.000 0.483 526 C N 2.083 121.501 119.300 0.197 0.000 2.628 526 C HA 0.262 4.720 4.460 -0.004 0.000 0.393 526 C C 0.418 175.495 174.990 0.145 0.000 1.328 526 C CA -0.120 59.056 59.018 0.264 0.000 2.079 526 C CB -0.343 27.533 27.740 0.227 0.000 2.663 526 C HN 0.639 nan 8.230 nan 0.000 0.557 527 L N -2.109 119.168 121.223 0.090 0.000 2.654 527 L HA 0.580 4.917 4.340 -0.004 0.000 0.257 527 L C -0.600 176.287 176.870 0.029 0.000 1.093 527 L CA -0.727 54.146 54.840 0.054 0.000 0.903 527 L CB -0.217 41.874 42.059 0.053 0.000 1.520 527 L HN -0.128 nan 8.230 nan 0.000 0.402 528 N N 1.089 119.799 118.700 0.017 0.000 2.219 528 N HA -0.090 4.648 4.740 -0.004 0.000 0.263 528 N C 1.053 176.551 175.510 -0.019 0.000 1.269 528 N CA 0.966 54.017 53.050 0.002 0.000 0.831 528 N CB 0.819 39.309 38.487 0.004 0.000 1.059 528 N HN 0.836 nan 8.380 nan 0.000 0.475 529 R N 2.267 122.753 120.500 -0.023 0.000 2.211 529 R HA -0.117 4.220 4.340 -0.004 0.000 0.240 529 R C -0.001 176.247 176.300 -0.087 0.000 1.144 529 R CA 1.549 57.622 56.100 -0.044 0.000 0.992 529 R CB -0.060 30.223 30.300 -0.028 0.000 0.869 529 R HN 0.446 nan 8.270 nan 0.000 0.462 530 D N 0.025 120.381 120.400 -0.072 0.000 2.354 530 D HA 0.059 4.696 4.640 -0.004 0.000 0.209 530 D C -0.252 175.972 176.300 -0.126 0.000 1.015 530 D CA 0.373 54.321 54.000 -0.087 0.000 0.867 530 D CB 0.055 40.838 40.800 -0.028 0.000 0.933 530 D HN 0.192 nan 8.370 nan 0.000 0.520 531 N N 0.229 118.864 118.700 -0.108 0.000 2.417 531 N HA 0.180 4.918 4.740 -0.004 0.000 0.300 531 N C -0.741 174.706 175.510 -0.105 0.000 1.102 531 N CA -0.407 52.616 53.050 -0.046 0.000 0.886 531 N CB 1.047 39.552 38.487 0.029 0.000 1.203 531 N HN -0.058 nan 8.380 nan 0.000 0.496 532 Y N 0.822 121.149 120.300 0.045 0.000 2.308 532 Y HA 0.277 4.825 4.550 -0.004 0.000 0.329 532 Y C 0.678 176.609 175.900 0.052 0.000 1.111 532 Y CA -0.691 57.432 58.100 0.039 0.000 1.179 532 Y CB 0.677 39.152 38.460 0.025 0.000 1.201 532 Y HN 0.308 nan 8.280 nan 0.000 0.483 533 I N 4.385 125.074 120.570 0.197 0.000 2.710 533 I HA -0.037 4.130 4.170 -0.004 0.000 0.286 533 I C 1.110 177.332 176.117 0.175 0.000 1.181 533 I CA 0.103 61.499 61.300 0.160 0.000 1.430 533 I CB 0.512 38.589 38.000 0.127 0.000 1.367 533 I HN 0.620 nan 8.210 nan 0.000 0.577 534 R N 2.468 123.057 120.500 0.148 0.000 2.369 534 R HA 0.296 4.634 4.340 -0.004 0.000 0.210 534 R C 0.053 176.419 176.300 0.110 0.000 0.881 534 R CA 0.116 56.293 56.100 0.129 0.000 1.031 534 R CB 0.396 30.803 30.300 0.179 0.000 1.184 534 R HN 0.585 nan 8.270 nan 0.000 0.581 535 S N 0.299 116.066 115.700 0.112 0.000 2.543 535 S HA 0.463 4.931 4.470 -0.004 0.000 0.273 535 S C -1.281 173.378 174.600 0.097 0.000 1.152 535 S CA -0.684 57.579 58.200 0.106 0.000 0.910 535 S CB 1.014 64.284 63.200 0.117 0.000 1.105 535 S HN 0.331 nan 8.310 nan 0.000 0.465 536 C N 3.544 122.899 119.300 0.091 0.000 2.698 536 C HA 0.936 5.394 4.460 -0.004 0.000 0.309 536 C C -1.358 173.667 174.990 0.059 0.000 1.186 536 C CA -0.970 58.088 59.018 0.067 0.000 1.474 536 C CB 1.354 29.122 27.740 0.048 0.000 2.020 536 C HN 0.731 nan 8.230 nan 0.000 0.474 537 K N 2.468 122.892 120.400 0.040 0.000 2.422 537 K HA 0.631 4.948 4.320 -0.004 0.000 0.251 537 K C -1.096 175.505 176.600 0.002 0.000 0.933 537 K CA -0.427 55.888 56.287 0.047 0.000 0.798 537 K CB 2.270 34.823 32.500 0.088 0.000 1.238 537 K HN 0.848 nan 8.250 nan 0.000 0.428 538 L N 2.574 123.797 121.223 0.001 0.000 2.350 538 L HA 0.330 4.668 4.340 -0.004 0.000 0.275 538 L C 0.254 177.146 176.870 0.037 0.000 1.099 538 L CA -1.028 53.803 54.840 -0.015 0.000 0.808 538 L CB 0.385 42.438 42.059 -0.009 0.000 1.149 538 L HN 0.297 nan 8.230 nan 0.000 0.442 539 L N 4.693 125.936 121.223 0.033 0.000 2.461 539 L HA 0.112 4.449 4.340 -0.004 0.000 0.272 539 L C -1.289 175.616 176.870 0.058 0.000 1.197 539 L CA -0.624 54.247 54.840 0.051 0.000 0.836 539 L CB 0.171 42.256 42.059 0.043 0.000 1.105 539 L HN 0.401 nan 8.230 nan 0.000 0.477 540 P HA -0.217 nan 4.420 nan 0.000 0.218 540 P C 0.595 177.927 177.300 0.054 0.000 1.152 540 P CA 1.477 64.618 63.100 0.068 0.000 0.857 540 P CB 0.036 31.777 31.700 0.070 0.000 0.787 541 D N -2.242 118.187 120.400 0.049 0.000 2.340 541 D HA 0.065 4.703 4.640 -0.004 0.000 0.220 541 D C 1.422 177.751 176.300 0.048 0.000 1.039 541 D CA 0.685 54.711 54.000 0.044 0.000 0.866 541 D CB -0.848 39.976 40.800 0.040 0.000 0.913 541 D HN 0.235 nan 8.370 nan 0.000 0.523 542 G N -0.401 108.429 108.800 0.050 0.000 2.179 542 G HA2 -0.354 3.604 3.960 -0.004 0.000 0.260 542 G HA3 -0.354 3.604 3.960 -0.004 0.000 0.260 542 G C 1.127 176.060 174.900 0.055 0.000 0.977 542 G CA 0.315 45.450 45.100 0.058 0.000 0.641 542 G HN 0.436 nan 8.290 nan 0.000 0.533 543 C N 0.439 119.767 119.300 0.047 0.000 2.673 543 C HA 0.580 5.037 4.460 -0.004 0.000 0.264 543 C C 1.478 176.494 174.990 0.043 0.000 1.304 543 C CA 1.191 60.238 59.018 0.048 0.000 1.727 543 C CB -0.493 27.275 27.740 0.045 0.000 1.932 543 C HN 0.919 nan 8.230 nan 0.000 0.563 544 T N -0.475 114.096 114.554 0.029 0.000 2.912 544 T HA 0.625 4.973 4.350 -0.004 0.000 0.299 544 T C -1.399 173.301 174.700 0.001 0.000 1.052 544 T CA -0.414 61.706 62.100 0.033 0.000 0.996 544 T CB 1.393 70.283 68.868 0.037 0.000 1.070 544 T HN -0.000 nan 8.240 nan 0.000 0.465 545 L N 4.499 125.733 121.223 0.018 0.000 2.341 545 L HA 0.757 5.095 4.340 -0.004 0.000 0.278 545 L C -1.159 175.768 176.870 0.096 0.000 1.005 545 L CA -0.823 53.998 54.840 -0.032 0.000 0.818 545 L CB 1.394 43.338 42.059 -0.191 0.000 1.259 545 L HN 0.756 nan 8.230 nan 0.000 0.418 546 I N 5.218 125.824 120.570 0.060 0.000 2.377 546 I HA 0.519 4.687 4.170 -0.004 0.000 0.293 546 I C -0.878 175.293 176.117 0.090 0.000 0.987 546 I CA -0.867 60.481 61.300 0.081 0.000 1.185 546 I CB 1.850 39.870 38.000 0.035 0.000 1.341 546 I HN 0.231 nan 8.210 nan 0.000 0.455 547 V N 4.676 124.667 119.914 0.129 0.000 2.540 547 V HA 0.799 4.917 4.120 -0.004 0.000 0.302 547 V C 0.263 176.413 176.094 0.093 0.000 1.035 547 V CA -0.423 61.950 62.300 0.122 0.000 0.873 547 V CB 1.690 33.618 31.823 0.175 0.000 0.992 547 V HN 0.929 nan 8.190 nan 0.000 0.428 548 G N 1.606 110.457 108.800 0.085 0.000 2.574 548 G HA2 0.896 4.854 3.960 -0.004 0.000 0.299 548 G HA3 0.896 4.854 3.960 -0.004 0.000 0.299 548 G C -0.396 174.560 174.900 0.094 0.000 1.298 548 G CA -0.116 45.028 45.100 0.073 0.000 0.952 548 G HN 1.195 nan 8.290 nan 0.000 0.477 549 G N -0.985 107.867 108.800 0.086 0.000 2.500 549 G HA2 0.412 4.370 3.960 -0.004 0.000 0.299 549 G HA3 0.412 4.370 3.960 -0.004 0.000 0.299 549 G C -0.972 173.988 174.900 0.100 0.000 1.242 549 G CA -0.708 44.462 45.100 0.117 0.000 0.859 549 G HN 0.527 nan 8.290 nan 0.000 0.481 550 E N 0.820 121.098 120.200 0.131 0.000 2.467 550 E HA 0.481 4.829 4.350 -0.004 0.000 0.321 550 E C 0.204 176.846 176.600 0.070 0.000 1.388 550 E CA 0.378 56.847 56.400 0.116 0.000 1.508 550 E CB 0.118 29.919 29.700 0.168 0.000 1.250 550 E HN 0.765 nan 8.360 nan 0.000 0.500 551 A N 0.240 123.084 122.820 0.041 0.000 2.601 551 A HA 0.336 4.654 4.320 -0.004 0.000 0.291 551 A C 0.511 178.100 177.584 0.008 0.000 1.075 551 A CA -0.649 51.403 52.037 0.025 0.000 0.671 551 A CB 0.921 19.938 19.000 0.027 0.000 1.277 551 A HN 0.238 nan 8.150 nan 0.000 0.417 552 S N -0.602 115.101 115.700 0.005 0.000 2.603 552 S HA 0.187 4.654 4.470 -0.004 0.000 0.220 552 S C 0.711 175.305 174.600 -0.011 0.000 0.967 552 S CA 0.962 59.166 58.200 0.006 0.000 0.920 552 S CB -0.744 62.465 63.200 0.015 0.000 0.773 552 S HN 1.736 nan 8.310 nan 0.000 0.529 553 T N 0.740 115.276 114.554 -0.031 0.000 2.823 553 T HA 0.688 5.036 4.350 -0.004 0.000 0.279 553 T C -0.468 174.180 174.700 -0.085 0.000 0.998 553 T CA -1.007 61.044 62.100 -0.081 0.000 0.994 553 T CB 1.204 70.023 68.868 -0.082 0.000 0.960 553 T HN 0.225 nan 8.240 nan 0.000 0.448 554 L N 3.343 124.463 121.223 -0.170 0.000 2.275 554 L HA 0.539 4.877 4.340 -0.004 0.000 0.288 554 L C 0.712 177.489 176.870 -0.156 0.000 1.046 554 L CA -0.916 53.836 54.840 -0.148 0.000 0.805 554 L CB 1.420 43.339 42.059 -0.234 0.000 1.193 554 L HN 0.910 nan 8.230 nan 0.000 0.426 555 S N 3.457 119.129 115.700 -0.046 0.000 2.541 555 S HA 0.734 5.201 4.470 -0.004 0.000 0.283 555 S C -0.458 174.098 174.600 -0.073 0.000 1.196 555 S CA -0.771 57.369 58.200 -0.101 0.000 1.062 555 S CB 1.601 64.796 63.200 -0.008 0.000 1.009 555 S HN 0.461 nan 8.310 nan 0.000 0.502 556 I N 2.075 122.496 120.570 -0.248 0.000 2.389 556 I HA 0.381 4.549 4.170 -0.004 0.000 0.288 556 I C -1.322 174.636 176.117 -0.265 0.000 0.999 556 I CA -0.526 60.686 61.300 -0.147 0.000 1.129 556 I CB 1.142 39.056 38.000 -0.145 0.000 1.288 556 I HN 0.672 nan 8.210 nan 0.000 0.444 557 W N 4.697 125.960 121.300 -0.062 0.000 2.532 557 W HA 0.305 4.963 4.660 -0.004 0.000 0.321 557 W C -0.058 176.434 176.519 -0.044 0.000 1.037 557 W CA -0.482 56.834 57.345 -0.050 0.000 1.220 557 W CB 1.003 30.436 29.460 -0.046 0.000 1.361 557 W HN 0.322 nan 8.180 nan 0.000 0.468 558 D N 3.127 123.612 120.400 0.142 0.000 2.343 558 D HA 0.131 4.769 4.640 -0.004 0.000 0.255 558 D C 0.488 176.868 176.300 0.133 0.000 1.187 558 D CA 0.230 54.286 54.000 0.094 0.000 0.875 558 D CB 1.142 41.967 40.800 0.041 0.000 1.136 558 D HN 0.456 nan 8.370 nan 0.000 0.469 559 L N 3.191 124.474 121.223 0.100 0.000 2.554 559 L HA 0.175 4.513 4.340 -0.004 0.000 0.225 559 L C 2.260 179.171 176.870 0.068 0.000 1.104 559 L CA 0.128 55.023 54.840 0.092 0.000 0.866 559 L CB -0.095 42.015 42.059 0.084 0.000 1.047 559 L HN 0.422 nan 8.230 nan 0.000 0.468 560 A N 1.072 123.928 122.820 0.060 0.000 1.858 560 A HA 0.044 4.362 4.320 -0.004 0.000 0.216 560 A C 1.584 179.193 177.584 0.042 0.000 1.190 560 A CA 0.955 53.021 52.037 0.048 0.000 0.617 560 A CB -0.631 18.394 19.000 0.041 0.000 0.827 560 A HN 0.303 nan 8.150 nan 0.000 0.443 561 A N 0.627 123.472 122.820 0.043 0.000 2.566 561 A HA 0.364 4.682 4.320 -0.004 0.000 0.245 561 A C -0.609 176.996 177.584 0.034 0.000 1.056 561 A CA -0.429 51.630 52.037 0.036 0.000 0.757 561 A CB -0.389 18.633 19.000 0.037 0.000 0.979 561 A HN 0.323 nan 8.150 nan 0.000 0.508 562 P HA -0.213 nan 4.420 nan 0.000 0.215 562 P C 0.932 178.238 177.300 0.009 0.000 0.896 562 P CA 2.348 65.457 63.100 0.015 0.000 1.030 562 P CB -0.769 30.938 31.700 0.010 0.000 0.731 563 T N -2.538 112.023 114.554 0.012 0.000 2.752 563 T HA 0.323 4.671 4.350 -0.004 0.000 0.295 563 T C -2.493 172.240 174.700 0.054 0.000 0.923 563 T CA -1.835 60.273 62.100 0.014 0.000 1.112 563 T CB -0.281 68.594 68.868 0.012 0.000 0.884 563 T HN -0.068 nan 8.240 nan 0.000 0.525 564 P HA 0.049 nan 4.420 nan 0.000 0.263 564 P C -0.144 177.344 177.300 0.314 0.000 1.162 564 P CA 0.292 63.485 63.100 0.155 0.000 0.758 564 P CB 0.236 31.987 31.700 0.085 0.000 0.773 565 R N 2.106 122.821 120.500 0.357 0.000 2.740 565 R HA 0.595 4.933 4.340 -0.004 0.000 0.273 565 R C -0.895 175.355 176.300 -0.085 0.000 0.998 565 R CA -1.086 55.154 56.100 0.235 0.000 0.900 565 R CB 1.008 31.346 30.300 0.063 0.000 1.223 565 R HN 0.180 nan 8.270 nan 0.000 0.466 566 I N 2.797 122.982 120.570 -0.642 0.000 2.517 566 I HA -0.006 4.161 4.170 -0.004 0.000 0.285 566 I C 1.202 177.052 176.117 -0.444 0.000 1.106 566 I CA 0.280 61.005 61.300 -0.957 0.000 1.402 566 I CB 0.980 38.364 38.000 -1.027 0.000 1.399 566 I HN 0.789 nan 8.210 nan 0.000 0.535 567 K N 5.182 125.370 120.400 -0.354 0.000 2.098 567 K HA 0.243 4.560 4.320 -0.004 0.000 0.203 567 K C 0.323 176.796 176.600 -0.213 0.000 1.051 567 K CA 0.636 56.798 56.287 -0.208 0.000 0.957 567 K CB 0.354 32.769 32.500 -0.141 0.000 0.738 567 K HN 0.765 nan 8.250 nan 0.000 0.447 568 A N 0.464 123.127 122.820 -0.262 0.000 2.601 568 A HA 0.457 4.775 4.320 -0.004 0.000 0.291 568 A C -1.773 175.653 177.584 -0.263 0.000 1.075 568 A CA -0.843 51.059 52.037 -0.226 0.000 0.671 568 A CB 1.189 20.081 19.000 -0.179 0.000 1.277 568 A HN 0.117 nan 8.150 nan 0.000 0.417 569 E N -0.040 120.016 120.200 -0.239 0.000 2.288 569 E HA 0.635 4.983 4.350 -0.004 0.000 0.268 569 E C -1.546 174.858 176.600 -0.326 0.000 0.885 569 E CA -0.681 55.562 56.400 -0.262 0.000 0.767 569 E CB 2.480 32.051 29.700 -0.216 0.000 1.220 569 E HN 0.486 nan 8.360 nan 0.000 0.427 570 L N 1.701 122.643 121.223 -0.467 0.000 2.305 570 L HA 0.409 4.747 4.340 -0.004 0.000 0.284 570 L C -0.487 176.008 176.870 -0.625 0.000 1.013 570 L CA -0.561 53.777 54.840 -0.836 0.000 0.819 570 L CB 1.663 42.838 42.059 -1.473 0.000 1.227 570 L HN 0.473 nan 8.230 nan 0.000 0.417 571 T N 1.251 115.572 114.554 -0.388 0.000 2.874 571 T HA 0.204 4.552 4.350 -0.004 0.000 0.321 571 T C 0.157 174.933 174.700 0.127 0.000 1.075 571 T CA -0.259 61.779 62.100 -0.105 0.000 0.966 571 T CB 1.181 70.022 68.868 -0.044 0.000 1.001 571 T HN 0.564 nan 8.240 nan 0.000 0.476 572 S N 1.908 117.716 115.700 0.180 0.000 2.614 572 S HA 0.237 4.705 4.470 -0.004 0.000 0.265 572 S C 1.500 176.186 174.600 0.143 0.000 1.303 572 S CA -0.460 57.931 58.200 0.317 0.000 1.000 572 S CB 0.515 63.887 63.200 0.287 0.000 0.935 572 S HN 0.704 nan 8.310 nan 0.000 0.551 573 S N 1.690 117.453 115.700 0.104 0.000 2.575 573 S HA 0.415 4.883 4.470 -0.004 0.000 0.215 573 S C 0.550 175.169 174.600 0.032 0.000 0.966 573 S CA -0.063 58.167 58.200 0.050 0.000 0.911 573 S CB -0.226 62.992 63.200 0.029 0.000 0.780 573 S HN 0.904 nan 8.310 nan 0.000 0.514 574 A N 2.670 125.511 122.820 0.035 0.000 2.340 574 A HA 0.632 4.950 4.320 -0.004 0.000 0.268 574 A C -1.387 176.194 177.584 -0.004 0.000 1.100 574 A CA -1.644 50.397 52.037 0.006 0.000 0.803 574 A CB 0.319 19.314 19.000 -0.008 0.000 1.043 574 A HN 0.177 nan 8.150 nan 0.000 0.488 575 P HA 0.036 nan 4.420 nan 0.000 0.217 575 P C 0.262 177.539 177.300 -0.038 0.000 1.150 575 P CA 1.927 65.018 63.100 -0.015 0.000 0.832 575 P CB 0.244 31.941 31.700 -0.005 0.000 0.787 576 A N -1.883 120.867 122.820 -0.117 0.000 2.498 576 A HA 0.569 4.887 4.320 -0.004 0.000 0.298 576 A C -1.102 176.322 177.584 -0.267 0.000 1.075 576 A CA -0.558 51.374 52.037 -0.174 0.000 0.714 576 A CB 1.036 19.910 19.000 -0.210 0.000 1.299 576 A HN 0.143 nan 8.150 nan 0.000 0.407 577 C N 1.327 120.536 119.300 -0.152 0.000 2.319 577 C HA 0.762 5.220 4.460 -0.004 0.000 0.335 577 C C 0.054 175.032 174.990 -0.019 0.000 1.274 577 C CA -0.412 58.546 59.018 -0.100 0.000 1.806 577 C CB -0.649 27.106 27.740 0.025 0.000 2.329 577 C HN 0.779 nan 8.230 nan 0.000 0.524 578 Y N 3.295 123.630 120.300 0.059 0.000 2.481 578 Y HA 0.493 5.040 4.550 -0.004 0.000 0.258 578 Y C 1.152 177.076 175.900 0.041 0.000 1.103 578 Y CA 0.531 58.651 58.100 0.034 0.000 1.287 578 Y CB -0.198 38.267 38.460 0.008 0.000 1.108 578 Y HN 0.894 nan 8.280 nan 0.000 0.529 579 A N -0.048 122.897 122.820 0.208 0.000 2.566 579 A HA 0.693 5.011 4.320 -0.004 0.000 0.297 579 A C -1.663 176.019 177.584 0.163 0.000 1.059 579 A CA -0.564 51.571 52.037 0.164 0.000 0.691 579 A CB 0.744 19.836 19.000 0.152 0.000 1.282 579 A HN 0.085 nan 8.150 nan 0.000 0.401 580 L N 0.830 122.148 121.223 0.158 0.000 2.319 580 L HA 0.940 5.278 4.340 -0.004 0.000 0.267 580 L C 0.287 177.275 176.870 0.197 0.000 1.011 580 L CA -0.690 54.260 54.840 0.183 0.000 0.818 580 L CB 2.250 44.400 42.059 0.151 0.000 1.316 580 L HN 1.016 nan 8.230 nan 0.000 0.432 581 A N 2.124 125.103 122.820 0.265 0.000 2.486 581 A HA 0.829 5.147 4.320 -0.004 0.000 0.300 581 A C -1.285 176.520 177.584 0.369 0.000 1.048 581 A CA -0.459 51.745 52.037 0.279 0.000 0.696 581 A CB 1.506 20.648 19.000 0.236 0.000 1.278 581 A HN 0.415 nan 8.150 nan 0.000 0.405 582 I N 1.875 122.613 120.570 0.281 0.000 2.412 582 I HA 0.381 4.549 4.170 -0.004 0.000 0.296 582 I C 1.044 177.337 176.117 0.293 0.000 0.987 582 I CA -0.388 61.060 61.300 0.247 0.000 1.180 582 I CB 1.410 39.501 38.000 0.152 0.000 1.340 582 I HN 0.811 nan 8.210 nan 0.000 0.455 583 S N 5.982 121.866 115.700 0.307 0.000 2.568 583 S HA 0.205 4.672 4.470 -0.004 0.000 0.282 583 S C -1.827 172.873 174.600 0.168 0.000 1.338 583 S CA -0.678 57.697 58.200 0.291 0.000 1.045 583 S CB 0.443 63.788 63.200 0.241 0.000 0.873 583 S HN 0.489 nan 8.310 nan 0.000 0.516 584 P HA -0.037 nan 4.420 nan 0.000 0.223 584 P C 0.602 177.952 177.300 0.083 0.000 1.151 584 P CA 1.078 64.240 63.100 0.104 0.000 0.787 584 P CB -0.211 31.541 31.700 0.086 0.000 0.788 585 D N -2.072 118.376 120.400 0.079 0.000 2.349 585 D HA 0.028 4.666 4.640 -0.004 0.000 0.224 585 D C 0.462 176.793 176.300 0.051 0.000 1.029 585 D CA 0.053 54.087 54.000 0.057 0.000 0.879 585 D CB -0.640 40.188 40.800 0.047 0.000 0.906 585 D HN -0.111 nan 8.370 nan 0.000 0.528 586 S N -1.156 114.582 115.700 0.064 0.000 2.929 586 S HA -0.226 4.242 4.470 -0.004 0.000 0.271 586 S C 1.123 175.747 174.600 0.040 0.000 1.295 586 S CA 1.231 59.465 58.200 0.055 0.000 1.277 586 S CB -1.286 61.942 63.200 0.046 0.000 1.557 586 S HN 0.551 nan 8.310 nan 0.000 0.666 587 K N -0.049 120.369 120.400 0.030 0.000 2.314 587 K HA 0.260 4.578 4.320 -0.004 0.000 0.198 587 K C 0.377 176.972 176.600 -0.008 0.000 1.045 587 K CA 0.779 57.072 56.287 0.010 0.000 0.988 587 K CB 0.447 32.946 32.500 -0.003 0.000 0.783 587 K HN 0.283 nan 8.250 nan 0.000 0.484 588 V N 0.546 120.436 119.914 -0.040 0.000 2.876 588 V HA 0.225 4.343 4.120 -0.004 0.000 0.312 588 V C -1.092 174.898 176.094 -0.174 0.000 1.085 588 V CA -1.176 61.028 62.300 -0.160 0.000 0.945 588 V CB 2.126 33.764 31.823 -0.308 0.000 1.017 588 V HN 0.219 nan 8.190 nan 0.000 0.428 589 C N 5.239 124.442 119.300 -0.160 0.000 2.379 589 C HA 0.774 5.232 4.460 -0.004 0.000 0.323 589 C C -0.774 174.137 174.990 -0.132 0.000 1.262 589 C CA -0.741 58.249 59.018 -0.047 0.000 1.581 589 C CB -0.075 27.708 27.740 0.072 0.000 2.221 589 C HN 0.668 nan 8.230 nan 0.000 0.497 590 F N 3.930 123.988 119.950 0.179 0.000 2.420 590 F HA 0.535 5.060 4.527 -0.004 0.000 0.342 590 F C 0.711 176.618 175.800 0.178 0.000 1.113 590 F CA -0.080 58.015 58.000 0.157 0.000 1.059 590 F CB 1.681 40.755 39.000 0.123 0.000 1.128 590 F HN 0.589 nan 8.300 nan 0.000 0.475 591 S N 2.719 118.623 115.700 0.340 0.000 2.498 591 S HA 0.440 4.907 4.470 -0.004 0.000 0.317 591 S C -0.848 173.865 174.600 0.189 0.000 1.090 591 S CA -0.649 57.713 58.200 0.269 0.000 1.089 591 S CB 0.426 63.822 63.200 0.327 0.000 0.997 591 S HN 0.728 nan 8.310 nan 0.000 0.470 592 C N 5.670 125.066 119.300 0.160 0.000 2.540 592 C HA 0.366 4.824 4.460 -0.004 0.000 0.377 592 C C 0.836 175.851 174.990 0.041 0.000 1.274 592 C CA -0.784 58.306 59.018 0.120 0.000 1.718 592 C CB -2.167 25.662 27.740 0.148 0.000 2.391 592 C HN 0.867 nan 8.230 nan 0.000 0.565 593 C N 3.031 122.338 119.300 0.011 0.000 2.459 593 C HA 0.294 4.752 4.460 -0.004 0.000 0.374 593 C C 1.987 176.876 174.990 -0.169 0.000 1.241 593 C CA -0.361 58.605 59.018 -0.086 0.000 2.352 593 C CB 1.096 28.821 27.740 -0.025 0.000 2.490 593 C HN 0.996 nan 8.230 nan 0.000 0.583 594 S N 0.721 116.204 115.700 -0.361 0.000 2.474 594 S HA -0.175 4.293 4.470 -0.004 0.000 0.235 594 S C 0.922 175.515 174.600 -0.012 0.000 0.997 594 S CA 1.657 59.652 58.200 -0.342 0.000 0.949 594 S CB -0.499 62.457 63.200 -0.406 0.000 0.766 594 S HN 0.919 nan 8.310 nan 0.000 0.517 595 D N 0.059 120.457 120.400 -0.004 0.000 2.349 595 D HA 0.307 4.944 4.640 -0.004 0.000 0.215 595 D C 1.460 177.819 176.300 0.098 0.000 1.016 595 D CA 0.665 54.696 54.000 0.052 0.000 0.870 595 D CB -0.493 40.327 40.800 0.034 0.000 0.917 595 D HN 0.552 nan 8.370 nan 0.000 0.524 596 G N -0.416 108.452 108.800 0.113 0.000 2.238 596 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.217 596 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.217 596 G C 0.078 175.104 174.900 0.210 0.000 0.996 596 G CA -0.270 44.947 45.100 0.195 0.000 0.632 596 G HN 0.337 nan 8.290 nan 0.000 0.503 597 N N 1.157 119.927 118.700 0.115 0.000 2.508 597 N HA 0.450 5.187 4.740 -0.004 0.000 0.264 597 N C 0.306 175.842 175.510 0.043 0.000 1.216 597 N CA 0.103 53.191 53.050 0.063 0.000 0.943 597 N CB 0.578 39.068 38.487 0.004 0.000 1.113 597 N HN 0.240 nan 8.380 nan 0.000 0.447 598 I N 1.161 121.724 120.570 -0.012 0.000 2.330 598 I HA 0.331 4.498 4.170 -0.004 0.000 0.289 598 I C 0.367 176.449 176.117 -0.059 0.000 1.001 598 I CA -1.063 60.243 61.300 0.011 0.000 1.193 598 I CB 0.252 38.242 38.000 -0.016 0.000 1.345 598 I HN 0.339 nan 8.210 nan 0.000 0.461 599 A N 6.938 129.725 122.820 -0.056 0.000 2.309 599 A HA 0.678 4.995 4.320 -0.004 0.000 0.298 599 A C -0.266 177.138 177.584 -0.301 0.000 1.165 599 A CA -0.422 51.451 52.037 -0.274 0.000 0.821 599 A CB 0.849 19.688 19.000 -0.269 0.000 1.102 599 A HN 0.475 nan 8.150 nan 0.000 0.500 600 V N 2.280 121.876 119.914 -0.530 0.000 2.378 600 V HA 0.334 4.452 4.120 -0.004 0.000 0.288 600 V C -1.074 174.680 176.094 -0.566 0.000 1.016 600 V CA -0.304 61.706 62.300 -0.484 0.000 0.840 600 V CB 0.556 32.132 31.823 -0.411 0.000 0.994 600 V HN 0.898 nan 8.190 nan 0.000 0.431 601 W N 2.366 123.507 121.300 -0.266 0.000 2.475 601 W HA 0.443 5.101 4.660 -0.003 0.000 0.317 601 W C 0.146 176.560 176.519 -0.175 0.000 1.046 601 W CA -0.504 56.734 57.345 -0.178 0.000 1.215 601 W CB 1.206 30.586 29.460 -0.132 0.000 1.335 601 W HN 0.477 nan 8.180 nan 0.000 0.471 602 D N 3.899 124.363 120.400 0.107 0.000 2.344 602 D HA 0.045 4.683 4.640 -0.004 0.000 0.253 602 D C 0.910 177.278 176.300 0.114 0.000 1.255 602 D CA 0.309 54.350 54.000 0.068 0.000 0.894 602 D CB 1.026 41.854 40.800 0.046 0.000 1.067 602 D HN 0.448 nan 8.370 nan 0.000 0.492 603 L N 3.530 124.803 121.223 0.082 0.000 2.046 603 L HA -0.168 4.170 4.340 -0.004 0.000 0.208 603 L C 2.360 179.275 176.870 0.075 0.000 1.077 603 L CA 0.700 55.575 54.840 0.058 0.000 0.747 603 L CB -0.513 41.569 42.059 0.039 0.000 0.896 603 L HN 0.649 nan 8.230 nan 0.000 0.432 604 H N 1.699 120.766 119.070 -0.006 0.000 2.252 604 H HA -0.214 4.340 4.556 -0.004 0.000 0.292 604 H C 1.317 176.638 175.328 -0.011 0.000 1.082 604 H CA 2.296 58.339 56.048 -0.009 0.000 1.229 604 H CB 0.186 29.944 29.762 -0.006 0.000 1.353 604 H HN 0.479 nan 8.280 nan 0.000 0.488 605 N N 0.184 118.896 118.700 0.020 0.000 2.234 605 N HA -0.007 4.731 4.740 -0.004 0.000 0.227 605 N C -0.513 174.998 175.510 0.002 0.000 1.151 605 N CA 0.084 53.105 53.050 -0.048 0.000 0.865 605 N CB 0.174 38.658 38.487 -0.005 0.000 1.066 605 N HN 0.229 nan 8.380 nan 0.000 0.515 606 Q N -0.736 119.080 119.800 0.028 0.000 2.439 606 Q HA -0.163 4.175 4.340 -0.004 0.000 0.325 606 Q C -1.045 175.071 176.000 0.192 0.000 1.372 606 Q CA 1.128 56.961 55.803 0.051 0.000 0.909 606 Q CB -2.518 26.179 28.738 -0.069 0.000 1.167 606 Q HN 0.445 nan 8.270 nan 0.000 0.418 607 T N 0.180 114.879 114.554 0.243 0.000 2.841 607 T HA 0.536 4.884 4.350 -0.004 0.000 0.283 607 T C -0.338 174.451 174.700 0.148 0.000 1.000 607 T CA -0.908 61.314 62.100 0.203 0.000 0.977 607 T CB 1.227 70.133 68.868 0.065 0.000 0.979 607 T HN 0.254 nan 8.240 nan 0.000 0.446 608 L N 5.111 126.253 121.223 -0.134 0.000 2.530 608 L HA 0.172 4.510 4.340 -0.004 0.000 0.273 608 L C 1.162 177.810 176.870 -0.370 0.000 1.141 608 L CA 0.407 54.853 54.840 -0.657 0.000 0.905 608 L CB 0.237 41.750 42.059 -0.910 0.000 1.202 608 L HN 0.649 nan 8.230 nan 0.000 0.473 609 V N 2.092 121.798 119.914 -0.347 0.000 3.644 609 V HA 0.418 4.535 4.120 -0.004 0.000 0.267 609 V C 0.765 176.683 176.094 -0.293 0.000 1.277 609 V CA -0.035 62.118 62.300 -0.246 0.000 1.096 609 V CB -0.513 31.212 31.823 -0.163 0.000 0.828 609 V HN 0.811 nan 8.190 nan 0.000 0.446 610 R N 0.163 120.416 120.500 -0.411 0.000 2.664 610 R HA 0.498 4.835 4.340 -0.004 0.000 0.266 610 R C -1.802 174.150 176.300 -0.580 0.000 1.046 610 R CA -0.411 55.399 56.100 -0.484 0.000 0.885 610 R CB 1.820 31.783 30.300 -0.562 0.000 1.254 610 R HN 0.417 nan 8.270 nan 0.000 0.465 611 Q N 3.397 122.859 119.800 -0.563 0.000 2.285 611 Q HA 0.370 4.708 4.340 -0.004 0.000 0.269 611 Q C -1.766 173.933 176.000 -0.502 0.000 1.030 611 Q CA -0.607 54.907 55.803 -0.482 0.000 0.788 611 Q CB 1.299 29.852 28.738 -0.309 0.000 1.266 611 Q HN 0.424 nan 8.270 nan 0.000 0.438 612 F N 2.791 122.534 119.950 -0.346 0.000 2.391 612 F HA 0.356 4.881 4.527 -0.004 0.000 0.359 612 F C 0.152 175.720 175.800 -0.386 0.000 1.122 612 F CA -0.275 57.389 58.000 -0.559 0.000 1.120 612 F CB 1.444 39.623 39.000 -1.367 0.000 1.142 612 F HN 0.407 nan 8.300 nan 0.000 0.483 613 Q N 1.631 121.470 119.800 0.065 0.000 2.282 613 Q HA 0.716 5.053 4.340 -0.004 0.000 0.260 613 Q C 0.505 176.711 176.000 0.343 0.000 0.964 613 Q CA -0.423 55.472 55.803 0.153 0.000 0.880 613 Q CB 2.450 31.245 28.738 0.094 0.000 1.286 613 Q HN 0.939 nan 8.270 nan 0.000 0.445 614 G N 0.576 109.565 108.800 0.316 0.000 4.338 614 G HA2 -0.103 3.855 3.960 -0.004 0.000 0.195 614 G HA3 -0.103 3.855 3.960 -0.004 0.000 0.195 614 G C -0.285 174.709 174.900 0.157 0.000 1.164 614 G CA -0.564 44.694 45.100 0.264 0.000 0.872 614 G HN 0.607 nan 8.290 nan 0.000 0.301 615 H N 2.304 121.554 119.070 0.299 0.000 3.125 615 H HA 0.185 4.739 4.556 -0.004 0.000 0.310 615 H C 1.379 176.802 175.328 0.158 0.000 0.980 615 H CA 1.444 57.622 56.048 0.217 0.000 1.422 615 H CB 1.184 31.090 29.762 0.239 0.000 1.432 615 H HN 0.426 nan 8.280 nan 0.000 0.577 616 T N -0.532 114.174 114.554 0.252 0.000 3.105 616 T HA 0.110 4.458 4.350 -0.004 0.000 0.253 616 T C 0.303 175.101 174.700 0.163 0.000 1.047 616 T CA -0.364 61.839 62.100 0.171 0.000 0.944 616 T CB 0.434 69.376 68.868 0.123 0.000 1.016 616 T HN 0.449 nan 8.240 nan 0.000 0.544 617 D N -0.176 120.343 120.400 0.198 0.000 2.643 617 D HA 0.471 5.108 4.640 -0.004 0.000 0.283 617 D C 0.037 176.446 176.300 0.183 0.000 1.242 617 D CA -0.373 53.728 54.000 0.170 0.000 0.863 617 D CB 1.456 42.348 40.800 0.153 0.000 1.382 617 D HN 0.166 nan 8.370 nan 0.000 0.444 618 G N 0.027 108.946 108.800 0.198 0.000 2.257 618 G HA2 0.401 4.359 3.960 -0.004 0.000 0.235 618 G HA3 0.401 4.359 3.960 -0.004 0.000 0.235 618 G C 0.003 175.000 174.900 0.161 0.000 1.225 618 G CA 0.509 45.766 45.100 0.262 0.000 0.878 618 G HN 0.486 nan 8.290 nan 0.000 0.505 619 A N 2.074 124.964 122.820 0.115 0.000 2.354 619 A HA 0.544 4.862 4.320 -0.004 0.000 0.281 619 A C 1.359 179.038 177.584 0.159 0.000 1.174 619 A CA 0.248 52.264 52.037 -0.035 0.000 0.828 619 A CB 0.683 19.677 19.000 -0.010 0.000 1.099 619 A HN 1.452 nan 8.150 nan 0.000 0.516 620 S N 0.480 116.230 115.700 0.084 0.000 2.502 620 S HA 0.237 4.705 4.470 -0.004 0.000 0.215 620 S C 0.588 175.247 174.600 0.098 0.000 1.009 620 S CA 0.506 58.764 58.200 0.097 0.000 0.908 620 S CB -1.032 62.199 63.200 0.052 0.000 0.801 620 S HN 1.682 nan 8.310 nan 0.000 0.505 621 C N -0.632 118.729 119.300 0.102 0.000 3.312 621 C HA 0.879 5.336 4.460 -0.004 0.000 0.332 621 C C -1.181 173.891 174.990 0.137 0.000 1.340 621 C CA -1.304 57.781 59.018 0.111 0.000 1.265 621 C CB 0.527 28.325 27.740 0.096 0.000 1.563 621 C HN 0.564 nan 8.230 nan 0.000 0.471 622 I N 0.952 121.605 120.570 0.139 0.000 2.785 622 I HA 0.669 4.837 4.170 -0.004 0.000 0.293 622 I C -2.133 174.064 176.117 0.134 0.000 1.446 622 I CA 0.305 61.694 61.300 0.148 0.000 1.028 622 I CB 2.017 40.095 38.000 0.129 0.000 1.349 622 I HN 1.003 nan 8.210 nan 0.000 0.438 623 D N 5.101 125.589 120.400 0.146 0.000 2.643 623 D HA 0.605 5.243 4.640 -0.004 0.000 0.283 623 D C -1.493 174.846 176.300 0.065 0.000 1.242 623 D CA -0.186 53.882 54.000 0.113 0.000 0.863 623 D CB 2.555 43.443 40.800 0.147 0.000 1.382 623 D HN 0.410 nan 8.370 nan 0.000 0.444 624 I N 0.925 121.494 120.570 -0.001 0.000 2.530 624 I HA 0.312 4.480 4.170 -0.004 0.000 0.297 624 I C 0.728 176.703 176.117 -0.236 0.000 1.011 624 I CA -0.841 60.404 61.300 -0.091 0.000 1.107 624 I CB 1.924 39.872 38.000 -0.086 0.000 1.285 624 I HN 0.346 nan 8.210 nan 0.000 0.436 625 S N 3.476 118.921 115.700 -0.425 0.000 2.580 625 S HA -0.003 4.465 4.470 -0.004 0.000 0.266 625 S C 1.141 175.458 174.600 -0.471 0.000 1.354 625 S CA -0.369 57.215 58.200 -1.026 0.000 1.008 625 S CB 0.491 63.255 63.200 -0.725 0.000 0.898 625 S HN 0.810 nan 8.310 nan 0.000 0.555 626 N N 1.613 120.093 118.700 -0.366 0.000 2.223 626 N HA -0.205 4.533 4.740 -0.004 0.000 0.185 626 N C 0.752 176.229 175.510 -0.055 0.000 1.016 626 N CA 1.599 54.596 53.050 -0.088 0.000 0.863 626 N CB -0.929 37.571 38.487 0.022 0.000 0.983 626 N HN 0.864 nan 8.380 nan 0.000 0.429 627 D N -1.176 119.184 120.400 -0.067 0.000 2.349 627 D HA 0.118 4.756 4.640 -0.004 0.000 0.224 627 D C 1.267 177.555 176.300 -0.020 0.000 1.029 627 D CA 0.637 54.623 54.000 -0.025 0.000 0.879 627 D CB -0.519 40.275 40.800 -0.010 0.000 0.906 627 D HN 0.411 nan 8.370 nan 0.000 0.528 628 G N -0.140 108.634 108.800 -0.044 0.000 2.162 628 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.260 628 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.260 628 G C 1.038 175.944 174.900 0.010 0.000 0.976 628 G CA 1.038 46.135 45.100 -0.006 0.000 0.655 628 G HN 0.659 nan 8.290 nan 0.000 0.533 629 T N -3.521 111.025 114.554 -0.014 0.000 2.990 629 T HA 0.525 4.873 4.350 -0.004 0.000 0.250 629 T C 0.691 175.384 174.700 -0.012 0.000 1.041 629 T CA 0.864 62.969 62.100 0.008 0.000 1.010 629 T CB 0.831 69.705 68.868 0.010 0.000 1.003 629 T HN 0.287 nan 8.240 nan 0.000 0.499 630 K N 0.662 121.031 120.400 -0.051 0.000 2.316 630 K HA 0.731 5.049 4.320 -0.004 0.000 0.251 630 K C -1.588 174.939 176.600 -0.121 0.000 0.934 630 K CA -0.730 55.501 56.287 -0.092 0.000 0.802 630 K CB 2.302 34.783 32.500 -0.031 0.000 1.171 630 K HN 0.091 nan 8.250 nan 0.000 0.426 631 L N 2.400 123.495 121.223 -0.213 0.000 2.331 631 L HA 0.638 4.976 4.340 -0.004 0.000 0.275 631 L C -1.742 175.024 176.870 -0.173 0.000 1.022 631 L CA -0.114 54.609 54.840 -0.194 0.000 0.812 631 L CB 0.849 42.693 42.059 -0.359 0.000 1.257 631 L HN 0.610 nan 8.230 nan 0.000 0.435 632 W N 3.078 124.405 121.300 0.046 0.000 2.781 632 W HA 0.658 5.316 4.660 -0.004 0.000 0.333 632 W C -0.662 175.970 176.519 0.187 0.000 1.047 632 W CA -0.375 57.048 57.345 0.130 0.000 1.236 632 W CB 2.267 31.809 29.460 0.136 0.000 1.394 632 W HN 0.607 nan 8.180 nan 0.000 0.466 633 T N 0.061 114.894 114.554 0.464 0.000 2.906 633 T HA 0.884 5.232 4.350 -0.004 0.000 0.295 633 T C -0.343 174.620 174.700 0.438 0.000 1.061 633 T CA -0.829 61.543 62.100 0.453 0.000 1.000 633 T CB 1.915 71.137 68.868 0.591 0.000 1.103 633 T HN 0.589 nan 8.240 nan 0.000 0.486 634 G N -0.518 108.428 108.800 0.244 0.000 2.448 634 G HA2 0.762 4.720 3.960 -0.004 0.000 0.324 634 G HA3 0.762 4.720 3.960 -0.004 0.000 0.324 634 G C -0.407 174.460 174.900 -0.054 0.000 1.203 634 G CA -0.749 44.452 45.100 0.168 0.000 0.954 634 G HN 1.085 nan 8.290 nan 0.000 0.480 635 G N -0.563 108.239 108.800 0.003 0.000 2.680 635 G HA2 0.466 4.423 3.960 -0.004 0.000 0.290 635 G HA3 0.466 4.423 3.960 -0.004 0.000 0.290 635 G C 0.434 175.398 174.900 0.107 0.000 1.355 635 G CA -0.807 44.239 45.100 -0.089 0.000 0.903 635 G HN 0.568 nan 8.290 nan 0.000 0.474 636 L N 0.338 121.634 121.223 0.121 0.000 2.610 636 L HA 0.108 4.445 4.340 -0.004 0.000 0.232 636 L C 1.403 178.366 176.870 0.156 0.000 1.149 636 L CA 0.433 55.368 54.840 0.158 0.000 0.872 636 L CB -0.050 42.098 42.059 0.149 0.000 0.992 636 L HN 0.655 nan 8.230 nan 0.000 0.447 637 D N -1.754 118.759 120.400 0.189 0.000 2.336 637 D HA -0.069 4.569 4.640 -0.004 0.000 0.228 637 D C 0.203 176.619 176.300 0.193 0.000 1.120 637 D CA -0.251 53.863 54.000 0.190 0.000 0.839 637 D CB -0.304 40.631 40.800 0.225 0.000 0.932 637 D HN 0.067 nan 8.370 nan 0.000 0.509 638 N N -0.506 118.307 118.700 0.188 0.000 2.782 638 N HA -0.159 4.578 4.740 -0.004 0.000 0.251 638 N C -0.621 175.090 175.510 0.335 0.000 1.101 638 N CA 1.505 54.682 53.050 0.212 0.000 0.764 638 N CB -2.160 36.430 38.487 0.173 0.000 1.122 638 N HN 0.669 nan 8.380 nan 0.000 0.561 639 T N -4.010 110.756 114.554 0.354 0.000 2.908 639 T HA 0.764 5.111 4.350 -0.004 0.000 0.290 639 T C -0.127 174.864 174.700 0.486 0.000 1.034 639 T CA -0.792 61.552 62.100 0.406 0.000 1.010 639 T CB 2.661 71.671 68.868 0.238 0.000 1.068 639 T HN -0.107 nan 8.240 nan 0.000 0.481 640 V N 2.197 122.429 119.914 0.530 0.000 2.459 640 V HA 0.598 4.716 4.120 -0.004 0.000 0.295 640 V C 0.015 176.289 176.094 0.300 0.000 1.029 640 V CA -0.881 61.702 62.300 0.471 0.000 0.874 640 V CB 1.528 33.668 31.823 0.528 0.000 0.985 640 V HN 0.853 nan 8.190 nan 0.000 0.438 641 R N 2.429 123.004 120.500 0.125 0.000 2.637 641 R HA 0.719 5.057 4.340 -0.004 0.000 0.291 641 R C -0.444 175.442 176.300 -0.689 0.000 0.963 641 R CA -0.442 55.415 56.100 -0.405 0.000 0.901 641 R CB 2.186 32.020 30.300 -0.776 0.000 1.160 641 R HN 0.832 nan 8.270 nan 0.000 0.457 642 S N 0.650 115.680 115.700 -1.117 0.000 2.578 642 S HA 0.661 5.129 4.470 -0.004 0.000 0.301 642 S C -1.234 172.626 174.600 -1.233 0.000 1.091 642 S CA -0.859 56.485 58.200 -1.427 0.000 1.032 642 S CB 1.109 63.080 63.200 -2.048 0.000 1.064 642 S HN 0.554 nan 8.310 nan 0.000 0.508 643 W N 0.538 121.418 121.300 -0.700 0.000 2.900 643 W HA 0.374 5.032 4.660 -0.003 0.000 0.336 643 W C -0.748 175.490 176.519 -0.469 0.000 1.064 643 W CA -0.603 56.363 57.345 -0.631 0.000 1.237 643 W CB 1.284 30.093 29.460 -1.084 0.000 1.391 643 W HN 0.650 nan 8.180 nan 0.000 0.468 644 D N 3.382 123.733 120.400 -0.081 0.000 2.358 644 D HA 0.084 4.722 4.640 -0.004 0.000 0.258 644 D C 0.900 177.255 176.300 0.091 0.000 1.223 644 D CA 0.302 54.294 54.000 -0.015 0.000 0.886 644 D CB 1.173 41.980 40.800 0.010 0.000 1.120 644 D HN 0.512 nan 8.370 nan 0.000 0.482 645 L N 3.899 125.179 121.223 0.094 0.000 2.141 645 L HA -0.121 4.217 4.340 -0.004 0.000 0.209 645 L C 2.501 179.486 176.870 0.193 0.000 1.094 645 L CA 0.786 55.759 54.840 0.222 0.000 0.763 645 L CB -0.092 42.090 42.059 0.205 0.000 0.908 645 L HN 0.315 nan 8.230 nan 0.000 0.437 646 R N 0.113 120.684 120.500 0.118 0.000 2.062 646 R HA -0.076 4.262 4.340 -0.004 0.000 0.226 646 R C 1.965 178.317 176.300 0.087 0.000 1.125 646 R CA 1.096 57.249 56.100 0.088 0.000 0.966 646 R CB -0.198 30.137 30.300 0.057 0.000 0.861 646 R HN 0.394 nan 8.270 nan 0.000 0.433 647 E N -0.330 119.924 120.200 0.090 0.000 2.371 647 E HA 0.052 4.400 4.350 -0.004 0.000 0.194 647 E C 0.877 177.554 176.600 0.128 0.000 1.012 647 E CA 0.480 56.929 56.400 0.082 0.000 0.860 647 E CB 0.406 30.139 29.700 0.056 0.000 0.811 647 E HN 0.554 nan 8.360 nan 0.000 0.502 648 G N 2.524 111.460 108.800 0.226 0.000 2.159 648 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.256 648 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.256 648 G C 0.253 175.421 174.900 0.448 0.000 0.977 648 G CA 0.617 45.938 45.100 0.369 0.000 0.652 648 G HN 0.349 nan 8.290 nan 0.000 0.531 649 R N -0.341 120.336 120.500 0.295 0.000 2.787 649 R HA 0.718 5.056 4.340 -0.004 0.000 0.271 649 R C 0.000 176.408 176.300 0.179 0.000 0.993 649 R CA -0.902 55.340 56.100 0.236 0.000 0.993 649 R CB 1.089 31.446 30.300 0.096 0.000 1.155 649 R HN 0.212 nan 8.270 nan 0.000 0.486 650 Q N 1.773 121.625 119.800 0.087 0.000 2.313 650 Q HA 0.068 4.406 4.340 -0.004 0.000 0.266 650 Q C -0.050 175.750 176.000 -0.333 0.000 0.989 650 Q CA -0.083 55.487 55.803 -0.388 0.000 0.890 650 Q CB 0.958 29.295 28.738 -0.667 0.000 1.200 650 Q HN 0.790 nan 8.270 nan 0.000 0.396 651 L N 2.223 123.182 121.223 -0.440 0.000 2.265 651 L HA 0.153 4.491 4.340 -0.004 0.000 0.195 651 L C 0.597 177.267 176.870 -0.334 0.000 1.083 651 L CA 0.570 55.216 54.840 -0.324 0.000 0.798 651 L CB 0.211 42.082 42.059 -0.314 0.000 0.989 651 L HN 0.640 nan 8.230 nan 0.000 0.472 652 Q N -0.359 119.177 119.800 -0.440 0.000 2.413 652 Q HA 0.443 4.781 4.340 -0.004 0.000 0.276 652 Q C -1.222 174.548 176.000 -0.384 0.000 1.099 652 Q CA -0.396 55.197 55.803 -0.350 0.000 0.814 652 Q CB 2.926 31.532 28.738 -0.220 0.000 1.379 652 Q HN 0.014 nan 8.270 nan 0.000 0.436 653 Q N 1.326 120.930 119.800 -0.328 0.000 2.285 653 Q HA 0.355 4.692 4.340 -0.004 0.000 0.269 653 Q C -1.770 174.068 176.000 -0.271 0.000 1.030 653 Q CA -0.569 55.093 55.803 -0.235 0.000 0.788 653 Q CB 1.269 29.867 28.738 -0.233 0.000 1.266 653 Q HN 0.661 nan 8.270 nan 0.000 0.438 654 H N 1.768 120.821 119.070 -0.028 0.000 2.481 654 H HA 0.341 4.895 4.556 -0.003 0.000 0.333 654 H C -1.126 174.098 175.328 -0.174 0.000 1.066 654 H CA -0.480 55.489 56.048 -0.132 0.000 1.209 654 H CB 1.237 30.950 29.762 -0.081 0.000 1.445 654 H HN 0.469 nan 8.280 nan 0.000 0.488 655 D N 3.650 123.923 120.400 -0.212 0.000 2.198 655 D HA 0.216 4.854 4.640 -0.004 0.000 0.245 655 D C -0.237 175.856 176.300 -0.345 0.000 1.079 655 D CA -0.002 53.917 54.000 -0.136 0.000 0.854 655 D CB 1.175 41.923 40.800 -0.087 0.000 1.148 655 D HN 0.277 nan 8.370 nan 0.000 0.456 656 F N -0.584 119.400 119.950 0.056 0.000 2.639 656 F HA 0.242 4.768 4.527 -0.002 0.000 0.339 656 F C 1.833 177.644 175.800 0.017 0.000 1.071 656 F CA -0.880 57.141 58.000 0.034 0.000 0.994 656 F CB 1.341 40.355 39.000 0.024 0.000 1.341 656 F HN 0.151 nan 8.300 nan 0.000 0.498 657 T N -3.263 111.422 114.554 0.217 0.000 3.107 657 T HA 0.228 4.576 4.350 -0.004 0.000 0.249 657 T C 0.221 174.970 174.700 0.082 0.000 1.096 657 T CA 0.378 62.544 62.100 0.109 0.000 1.012 657 T CB -0.384 68.528 68.868 0.072 0.000 0.977 657 T HN 0.529 nan 8.240 nan 0.000 0.527 658 S N -0.098 115.655 115.700 0.089 0.000 2.685 658 S HA 0.489 4.956 4.470 -0.004 0.000 0.282 658 S C -1.096 173.479 174.600 -0.042 0.000 1.159 658 S CA -1.076 57.119 58.200 -0.009 0.000 0.833 658 S CB 1.503 64.654 63.200 -0.082 0.000 1.151 658 S HN 0.303 nan 8.310 nan 0.000 0.485 659 Q N 0.488 120.213 119.800 -0.125 0.000 2.392 659 Q HA 0.299 4.637 4.340 -0.004 0.000 0.262 659 Q C -0.450 175.376 176.000 -0.290 0.000 1.003 659 Q CA -0.161 55.566 55.803 -0.127 0.000 0.888 659 Q CB 0.349 29.036 28.738 -0.085 0.000 1.260 659 Q HN 0.541 nan 8.270 nan 0.000 0.435 660 I N 2.421 122.917 120.570 -0.122 0.000 2.331 660 I HA 0.075 4.243 4.170 -0.004 0.000 0.292 660 I C 0.203 176.401 176.117 0.136 0.000 0.998 660 I CA 0.011 61.231 61.300 -0.134 0.000 1.267 660 I CB 0.329 38.283 38.000 -0.076 0.000 1.386 660 I HN 0.653 nan 8.210 nan 0.000 0.476 661 F N 2.415 122.305 119.950 -0.099 0.000 2.653 661 F HA 0.131 4.656 4.527 -0.004 0.000 0.288 661 F C 1.130 176.889 175.800 -0.069 0.000 1.121 661 F CA -0.221 57.727 58.000 -0.087 0.000 1.384 661 F CB -0.139 38.803 39.000 -0.097 0.000 1.115 661 F HN 0.458 nan 8.300 nan 0.000 0.599 662 S N 0.553 116.318 115.700 0.108 0.000 2.618 662 S HA 0.823 5.291 4.470 -0.004 0.000 0.277 662 S C -1.174 173.427 174.600 0.003 0.000 1.138 662 S CA -0.757 57.472 58.200 0.049 0.000 0.844 662 S CB 2.792 66.012 63.200 0.033 0.000 1.127 662 S HN 0.112 nan 8.310 nan 0.000 0.474 663 L N -2.474 118.759 121.223 0.018 0.000 2.710 663 L HA 1.039 5.376 4.340 -0.004 0.000 0.260 663 L C -0.666 176.222 176.870 0.029 0.000 0.993 663 L CA -0.319 54.522 54.840 0.001 0.000 0.877 663 L CB 1.266 43.352 42.059 0.045 0.000 1.461 663 L HN 1.228 nan 8.230 nan 0.000 0.413 664 G N 0.142 108.953 108.800 0.020 0.000 2.766 664 G HA2 0.484 4.442 3.960 -0.004 0.000 0.297 664 G HA3 0.484 4.442 3.960 -0.004 0.000 0.297 664 G C -2.534 172.447 174.900 0.135 0.000 1.431 664 G CA -0.557 44.618 45.100 0.125 0.000 1.042 664 G HN 0.823 nan 8.290 nan 0.000 0.542 665 Y N 1.708 121.959 120.300 -0.082 0.000 2.326 665 Y HA 0.432 4.980 4.550 -0.004 0.000 0.337 665 Y C 0.992 176.503 175.900 -0.650 0.000 1.023 665 Y CA -0.612 57.294 58.100 -0.322 0.000 1.143 665 Y CB 1.152 39.449 38.460 -0.272 0.000 1.183 665 Y HN 0.687 nan 8.280 nan 0.000 0.485 666 C N 10.173 128.764 119.300 -1.182 0.000 2.592 666 C HA 0.081 4.539 4.460 -0.004 0.000 0.408 666 C C -1.044 173.602 174.990 -0.573 0.000 1.436 666 C CA -1.462 56.657 59.018 -1.500 0.000 1.595 666 C CB -0.167 26.947 27.740 -1.044 0.000 2.487 666 C HN 0.787 nan 8.230 nan 0.000 0.610 667 P HA -0.063 nan 4.420 nan 0.000 0.223 667 P C 1.157 178.408 177.300 -0.082 0.000 1.144 667 P CA 1.767 64.769 63.100 -0.162 0.000 0.783 667 P CB -0.194 31.428 31.700 -0.131 0.000 0.771 668 T N -4.647 109.840 114.554 -0.113 0.000 3.163 668 T HA 0.515 4.862 4.350 -0.004 0.000 0.252 668 T C 0.889 175.575 174.700 -0.024 0.000 1.056 668 T CA 0.030 62.111 62.100 -0.032 0.000 0.947 668 T CB -0.456 68.411 68.868 -0.002 0.000 1.016 668 T HN 0.310 nan 8.240 nan 0.000 0.554 669 G N 1.347 110.116 108.800 -0.052 0.000 2.710 669 G HA2 -0.051 3.907 3.960 -0.004 0.000 0.668 669 G HA3 -0.051 3.907 3.960 -0.004 0.000 0.668 669 G C 0.048 174.816 174.900 -0.220 0.000 1.320 669 G CA 0.441 45.529 45.100 -0.020 0.000 0.860 669 G HN 0.500 nan 8.290 nan 0.000 0.538 670 E N -2.735 117.280 120.200 -0.308 0.000 4.851 670 E HA -0.230 4.118 4.350 -0.004 0.000 0.236 670 E C 0.152 176.206 176.600 -0.910 0.000 0.875 670 E CA 2.194 58.244 56.400 -0.583 0.000 1.939 670 E CB -1.185 28.119 29.700 -0.659 0.000 1.780 670 E HN 0.922 nan 8.360 nan 0.000 0.453 671 W N 0.522 121.518 121.300 -0.507 0.000 2.785 671 W HA 0.646 5.304 4.660 -0.004 0.000 0.333 671 W C -0.831 175.215 176.519 -0.789 0.000 1.062 671 W CA -0.924 56.119 57.345 -0.503 0.000 1.233 671 W CB 1.270 30.524 29.460 -0.342 0.000 1.413 671 W HN 0.098 nan 8.180 nan 0.000 0.489 672 L N 3.349 124.345 121.223 -0.379 0.000 2.343 672 L HA 0.831 5.169 4.340 -0.004 0.000 0.278 672 L C -0.165 176.563 176.870 -0.237 0.000 0.996 672 L CA -0.465 54.093 54.840 -0.470 0.000 0.831 672 L CB 0.960 42.604 42.059 -0.692 0.000 1.232 672 L HN 0.516 nan 8.230 nan 0.000 0.413 673 A N 4.832 127.523 122.820 -0.214 0.000 2.331 673 A HA 0.748 5.066 4.320 -0.004 0.000 0.283 673 A C -0.949 176.486 177.584 -0.249 0.000 1.142 673 A CA -0.408 51.414 52.037 -0.358 0.000 0.812 673 A CB 0.893 19.379 19.000 -0.857 0.000 1.074 673 A HN 0.539 nan 8.150 nan 0.000 0.497 674 V N 1.968 121.737 119.914 -0.241 0.000 2.569 674 V HA 0.621 4.739 4.120 -0.004 0.000 0.301 674 V C 0.538 176.490 176.094 -0.237 0.000 1.044 674 V CA -0.192 61.970 62.300 -0.230 0.000 0.874 674 V CB 1.815 33.450 31.823 -0.313 0.000 1.002 674 V HN 1.206 nan 8.190 nan 0.000 0.424 675 G N 3.737 112.427 108.800 -0.183 0.000 2.372 675 G HA2 0.698 4.656 3.960 -0.004 0.000 0.323 675 G HA3 0.698 4.656 3.960 -0.004 0.000 0.323 675 G C -0.954 173.817 174.900 -0.216 0.000 1.152 675 G CA -0.534 44.467 45.100 -0.165 0.000 0.906 675 G HN 0.509 nan 8.290 nan 0.000 0.460 676 M N 1.080 120.523 119.600 -0.262 0.000 2.578 676 M HA 0.311 4.789 4.480 -0.004 0.000 0.321 676 M C 1.419 177.447 176.300 -0.454 0.000 1.182 676 M CA -0.763 54.317 55.300 -0.367 0.000 0.965 676 M CB 2.224 34.648 32.600 -0.294 0.000 1.694 676 M HN 0.628 nan 8.290 nan 0.000 0.461 677 E N 0.597 120.332 120.200 -0.774 0.000 2.209 677 E HA -0.152 4.195 4.350 -0.004 0.000 0.196 677 E C 1.275 177.691 176.600 -0.306 0.000 0.993 677 E CA 1.879 57.799 56.400 -0.800 0.000 0.819 677 E CB 0.136 29.266 29.700 -0.951 0.000 0.745 677 E HN 0.772 nan 8.360 nan 0.000 0.477 678 S N -0.397 115.172 115.700 -0.218 0.000 2.555 678 S HA -0.048 4.420 4.470 -0.004 0.000 0.230 678 S C 1.251 175.834 174.600 -0.029 0.000 0.978 678 S CA 1.240 59.388 58.200 -0.085 0.000 0.934 678 S CB -0.336 62.836 63.200 -0.047 0.000 0.766 678 S HN 0.426 nan 8.310 nan 0.000 0.533 679 S N -1.345 114.322 115.700 -0.055 0.000 2.089 679 S HA -0.187 4.280 4.470 -0.004 0.000 0.251 679 S C -0.243 174.386 174.600 0.049 0.000 1.211 679 S CA 0.365 58.582 58.200 0.027 0.000 1.307 679 S CB -2.730 60.537 63.200 0.111 0.000 1.617 679 S HN 0.556 nan 8.310 nan 0.000 0.596 680 N N 1.850 120.533 118.700 -0.027 0.000 2.518 680 N HA 0.537 5.275 4.740 -0.004 0.000 0.266 680 N C -0.371 175.058 175.510 -0.135 0.000 1.196 680 N CA 0.284 53.262 53.050 -0.120 0.000 0.947 680 N CB 1.177 39.576 38.487 -0.147 0.000 1.098 680 N HN 0.433 nan 8.380 nan 0.000 0.450 681 V N 1.816 121.624 119.914 -0.176 0.000 2.427 681 V HA 0.290 4.407 4.120 -0.004 0.000 0.286 681 V C 0.196 176.157 176.094 -0.220 0.000 1.034 681 V CA -0.560 61.608 62.300 -0.220 0.000 0.893 681 V CB 1.169 32.800 31.823 -0.320 0.000 0.982 681 V HN 0.550 nan 8.190 nan 0.000 0.452 682 E N 3.154 123.247 120.200 -0.178 0.000 2.187 682 E HA 0.539 4.887 4.350 -0.004 0.000 0.268 682 E C -1.480 175.070 176.600 -0.082 0.000 0.896 682 E CA -0.715 55.637 56.400 -0.080 0.000 0.766 682 E CB 2.723 32.430 29.700 0.012 0.000 1.142 682 E HN 0.419 nan 8.360 nan 0.000 0.408 683 V N 4.614 124.532 119.914 0.007 0.000 2.293 683 V HA 0.247 4.365 4.120 -0.004 0.000 0.275 683 V C 0.020 176.243 176.094 0.215 0.000 1.021 683 V CA -0.623 61.691 62.300 0.023 0.000 0.815 683 V CB 0.333 32.124 31.823 -0.053 0.000 1.025 683 V HN 0.512 nan 8.190 nan 0.000 0.448 684 L N 3.953 125.258 121.223 0.136 0.000 2.349 684 L HA 0.443 4.781 4.340 -0.004 0.000 0.275 684 L C 0.379 177.391 176.870 0.237 0.000 1.115 684 L CA -0.404 54.521 54.840 0.141 0.000 0.820 684 L CB 0.563 42.577 42.059 -0.074 0.000 1.135 684 L HN 0.629 nan 8.230 nan 0.000 0.445 685 H N 2.290 121.423 119.070 0.105 0.000 2.846 685 H HA 0.237 4.790 4.556 -0.004 0.000 0.278 685 H C -0.474 174.686 175.328 -0.279 0.000 1.117 685 H CA -0.911 54.964 56.048 -0.288 0.000 1.406 685 H CB 1.012 30.641 29.762 -0.221 0.000 1.445 685 H HN 0.336 nan 8.280 nan 0.000 0.469 686 V N 6.190 125.974 119.914 -0.218 0.000 2.617 686 V HA -0.203 3.915 4.120 -0.004 0.000 0.304 686 V C 0.526 176.559 176.094 -0.101 0.000 1.040 686 V CA 0.106 62.303 62.300 -0.172 0.000 1.149 686 V CB 0.149 31.823 31.823 -0.249 0.000 0.914 686 V HN 1.067 nan 8.190 nan 0.000 0.487 687 N N 3.001 121.728 118.700 0.045 0.000 2.710 687 N HA -0.193 4.544 4.740 -0.004 0.000 0.249 687 N C -0.188 175.252 175.510 -0.116 0.000 1.059 687 N CA 1.109 54.162 53.050 0.005 0.000 0.720 687 N CB -0.814 37.675 38.487 0.005 0.000 0.983 687 N HN 0.740 nan 8.380 nan 0.000 0.544 688 K N -0.967 119.344 120.400 -0.148 0.000 2.480 688 K HA 0.395 4.713 4.320 -0.004 0.000 0.258 688 K C -1.694 174.872 176.600 -0.056 0.000 0.990 688 K CA -1.294 54.863 56.287 -0.216 0.000 0.857 688 K CB 2.104 34.232 32.500 -0.621 0.000 1.384 688 K HN -0.226 nan 8.250 nan 0.000 0.446 689 P HA -0.095 nan 4.420 nan 0.000 0.222 689 P C -0.168 177.151 177.300 0.032 0.000 1.153 689 P CA 1.113 64.215 63.100 0.004 0.000 0.798 689 P CB 0.223 31.917 31.700 -0.010 0.000 0.796 690 D N 0.534 120.989 120.400 0.090 0.000 2.442 690 D HA 0.396 5.034 4.640 -0.004 0.000 0.254 690 D C -0.007 176.373 176.300 0.134 0.000 1.069 690 D CA -0.496 53.539 54.000 0.060 0.000 1.017 690 D CB 2.146 43.012 40.800 0.110 0.000 1.172 690 D HN 0.160 nan 8.370 nan 0.000 0.561 691 K N -1.589 118.800 120.400 -0.019 0.000 2.658 691 K HA 0.364 4.682 4.320 -0.004 0.000 0.293 691 K C -1.879 174.628 176.600 -0.156 0.000 1.026 691 K CA -0.895 55.424 56.287 0.054 0.000 0.871 691 K CB 0.728 33.292 32.500 0.107 0.000 1.524 691 K HN 0.381 nan 8.250 nan 0.000 0.400 692 Y N 0.737 121.143 120.300 0.177 0.000 2.387 692 Y HA 0.351 4.899 4.550 -0.003 0.000 0.336 692 Y C -0.236 175.711 175.900 0.078 0.000 1.067 692 Y CA -0.597 57.590 58.100 0.146 0.000 1.114 692 Y CB 2.432 40.926 38.460 0.057 0.000 1.208 692 Y HN 0.367 nan 8.280 nan 0.000 0.458 693 Q N 3.703 123.663 119.800 0.267 0.000 2.330 693 Q HA 0.629 4.966 4.340 -0.004 0.000 0.269 693 Q C -1.505 174.556 176.000 0.102 0.000 1.022 693 Q CA -0.693 55.178 55.803 0.114 0.000 0.796 693 Q CB 2.418 31.250 28.738 0.157 0.000 1.271 693 Q HN 0.573 nan 8.270 nan 0.000 0.450 694 L N 2.662 123.778 121.223 -0.177 0.000 2.362 694 L HA 0.528 4.866 4.340 -0.004 0.000 0.275 694 L C -0.411 176.375 176.870 -0.139 0.000 0.998 694 L CA -0.813 53.967 54.840 -0.099 0.000 0.820 694 L CB 1.482 43.199 42.059 -0.571 0.000 1.270 694 L HN 0.610 nan 8.230 nan 0.000 0.415 695 H N 5.754 125.061 119.070 0.395 0.000 2.423 695 H HA 0.342 4.896 4.556 -0.004 0.000 0.237 695 H C -0.049 175.485 175.328 0.343 0.000 1.391 695 H CA -0.143 56.110 56.048 0.341 0.000 1.453 695 H CB 1.452 31.409 29.762 0.326 0.000 1.484 695 H HN 0.565 nan 8.280 nan 0.000 0.505 696 L N 1.010 122.470 121.223 0.395 0.000 3.333 696 L HA 0.191 4.529 4.340 -0.004 0.000 0.299 696 L C 0.152 176.967 176.870 -0.093 0.000 1.256 696 L CA -0.003 54.893 54.840 0.094 0.000 1.037 696 L CB 0.461 42.420 42.059 -0.166 0.000 1.423 696 L HN 0.412 nan 8.230 nan 0.000 0.605 697 H N 0.116 119.294 119.070 0.179 0.000 2.529 697 H HA 0.294 4.847 4.556 -0.004 0.000 0.348 697 H C -0.161 175.226 175.328 0.098 0.000 1.152 697 H CA -0.305 55.811 56.048 0.114 0.000 1.202 697 H CB 2.054 31.883 29.762 0.112 0.000 1.562 697 H HN 0.081 nan 8.280 nan 0.000 0.515 698 E N 0.673 120.989 120.200 0.194 0.000 2.474 698 E HA 0.123 4.471 4.350 -0.004 0.000 0.195 698 E C 0.108 176.777 176.600 0.115 0.000 1.039 698 E CA -0.031 56.447 56.400 0.131 0.000 0.881 698 E CB 0.886 30.639 29.700 0.088 0.000 0.970 698 E HN 0.247 nan 8.360 nan 0.000 0.486 699 S N -0.943 114.836 115.700 0.132 0.000 2.752 699 S HA 0.251 4.719 4.470 -0.004 0.000 0.284 699 S C -0.864 173.765 174.600 0.047 0.000 1.189 699 S CA -0.930 57.319 58.200 0.082 0.000 0.835 699 S CB 0.682 63.929 63.200 0.078 0.000 1.192 699 S HN 0.238 nan 8.310 nan 0.000 0.506 700 C N 2.389 121.710 119.300 0.034 0.000 2.465 700 C HA 0.207 4.665 4.460 -0.004 0.000 0.402 700 C C 0.555 175.520 174.990 -0.043 0.000 1.448 700 C CA -0.587 58.444 59.018 0.021 0.000 1.589 700 C CB -1.342 26.542 27.740 0.240 0.000 2.535 700 C HN 0.486 nan 8.230 nan 0.000 0.600 701 V N 6.885 126.730 119.914 -0.116 0.000 2.338 701 V HA 0.033 4.151 4.120 -0.004 0.000 0.255 701 V C 1.124 177.228 176.094 0.018 0.000 1.082 701 V CA 0.326 62.509 62.300 -0.196 0.000 0.951 701 V CB -0.090 31.593 31.823 -0.233 0.000 1.102 701 V HN 0.829 nan 8.190 nan 0.000 0.489 702 L N 2.977 124.211 121.223 0.018 0.000 2.156 702 L HA 0.061 4.399 4.340 -0.004 0.000 0.208 702 L C 1.129 178.015 176.870 0.027 0.000 1.095 702 L CA 1.115 55.987 54.840 0.054 0.000 0.770 702 L CB 0.042 42.096 42.059 -0.008 0.000 0.914 702 L HN 0.835 nan 8.230 nan 0.000 0.439 703 S N -1.216 114.494 115.700 0.016 0.000 2.588 703 S HA 0.662 5.130 4.470 -0.004 0.000 0.269 703 S C -1.116 173.508 174.600 0.040 0.000 1.157 703 S CA -0.804 57.414 58.200 0.030 0.000 0.824 703 S CB 2.432 65.653 63.200 0.034 0.000 1.126 703 S HN 0.077 nan 8.310 nan 0.000 0.464 704 L N 0.427 121.675 121.223 0.041 0.000 2.556 704 L HA 0.856 5.194 4.340 -0.004 0.000 0.257 704 L C -2.193 174.689 176.870 0.020 0.000 0.955 704 L CA -0.566 54.302 54.840 0.045 0.000 0.850 704 L CB 2.008 44.071 42.059 0.007 0.000 1.398 704 L HN 1.051 nan 8.230 nan 0.000 0.412 705 K N 2.862 123.263 120.400 0.002 0.000 2.571 705 K HA 0.481 4.799 4.320 -0.004 0.000 0.252 705 K C -1.734 174.791 176.600 -0.124 0.000 0.956 705 K CA -0.325 55.943 56.287 -0.031 0.000 0.822 705 K CB 1.354 33.852 32.500 -0.003 0.000 1.286 705 K HN 0.400 nan 8.250 nan 0.000 0.439 706 F N 2.743 122.607 119.950 -0.145 0.000 2.471 706 F HA 0.350 4.874 4.527 -0.004 0.000 0.353 706 F C 1.176 176.723 175.800 -0.421 0.000 1.113 706 F CA 0.402 58.262 58.000 -0.233 0.000 1.262 706 F CB 0.946 39.794 39.000 -0.253 0.000 1.146 706 F HN 0.650 nan 8.300 nan 0.000 0.578 707 A N 3.825 126.359 122.820 -0.477 0.000 2.507 707 A HA -0.013 4.305 4.320 -0.004 0.000 0.235 707 A C 0.582 178.010 177.584 -0.260 0.000 1.070 707 A CA -0.125 51.563 52.037 -0.582 0.000 0.768 707 A CB -0.107 18.128 19.000 -1.276 0.000 1.011 707 A HN 0.866 nan 8.150 nan 0.000 0.502 708 Y N 1.018 121.270 120.300 -0.081 0.000 2.274 708 Y HA -0.262 4.286 4.550 -0.003 0.000 0.290 708 Y C 2.696 178.594 175.900 -0.004 0.000 1.145 708 Y CA 2.180 60.275 58.100 -0.009 0.000 1.203 708 Y CB -0.524 37.949 38.460 0.023 0.000 0.984 708 Y HN 0.851 nan 8.280 nan 0.000 0.533 709 C N -1.610 117.764 119.300 0.123 0.000 2.456 709 C HA 0.416 4.874 4.460 -0.004 0.000 0.279 709 C C 2.345 177.370 174.990 0.058 0.000 1.427 709 C CA 0.289 59.368 59.018 0.101 0.000 1.778 709 C CB -0.844 26.980 27.740 0.141 0.000 1.842 709 C HN 0.782 nan 8.230 nan 0.000 0.531 710 G N 0.942 109.750 108.800 0.014 0.000 2.253 710 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.251 710 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.251 710 G C 0.888 175.872 174.900 0.140 0.000 0.998 710 G CA 0.653 45.769 45.100 0.026 0.000 0.621 710 G HN 0.608 nan 8.290 nan 0.000 0.524 711 K N -0.334 120.158 120.400 0.153 0.000 2.432 711 K HA 0.169 4.486 4.320 -0.004 0.000 0.196 711 K C 0.998 177.787 176.600 0.316 0.000 1.038 711 K CA 1.026 57.439 56.287 0.210 0.000 0.986 711 K CB 0.046 32.690 32.500 0.240 0.000 0.782 711 K HN 0.735 nan 8.250 nan 0.000 0.485 712 W N 0.249 121.636 121.300 0.144 0.000 3.018 712 W HA 0.513 5.171 4.660 -0.004 0.000 0.352 712 W C -1.529 175.072 176.519 0.137 0.000 1.230 712 W CA -1.586 55.789 57.345 0.050 0.000 1.162 712 W CB 0.213 29.626 29.460 -0.079 0.000 1.483 712 W HN -0.159 nan 8.180 nan 0.000 0.584 713 F N 0.361 120.233 119.950 -0.130 0.000 2.686 713 F HA 0.762 5.287 4.527 -0.004 0.000 0.311 713 F C -1.112 174.645 175.800 -0.071 0.000 1.128 713 F CA -1.473 56.272 58.000 -0.425 0.000 0.946 713 F CB 0.873 39.228 39.000 -1.075 0.000 1.336 713 F HN 0.417 nan 8.300 nan 0.000 0.457 714 V N 0.115 120.036 119.914 0.012 0.000 2.815 714 V HA 0.939 5.056 4.120 -0.004 0.000 0.314 714 V C -0.574 175.643 176.094 0.206 0.000 1.064 714 V CA -0.260 62.063 62.300 0.038 0.000 0.952 714 V CB 1.081 32.928 31.823 0.041 0.000 1.020 714 V HN 1.340 nan 8.190 nan 0.000 0.439 715 S N 1.677 117.539 115.700 0.269 0.000 2.568 715 S HA 0.894 5.362 4.470 -0.004 0.000 0.293 715 S C -0.297 174.457 174.600 0.257 0.000 1.089 715 S CA -0.041 58.346 58.200 0.312 0.000 0.945 715 S CB 1.861 65.370 63.200 0.515 0.000 1.077 715 S HN 1.854 nan 8.310 nan 0.000 0.485 716 T N -1.077 113.553 114.554 0.126 0.000 2.893 716 T HA 0.843 5.191 4.350 -0.004 0.000 0.291 716 T C 0.056 174.717 174.700 -0.064 0.000 1.028 716 T CA -0.595 61.569 62.100 0.107 0.000 0.995 716 T CB 1.278 70.193 68.868 0.078 0.000 1.051 716 T HN 1.225 nan 8.240 nan 0.000 0.470 717 G N 0.638 109.448 108.800 0.017 0.000 2.533 717 G HA2 0.478 4.436 3.960 -0.004 0.000 0.304 717 G HA3 0.478 4.436 3.960 -0.004 0.000 0.304 717 G C 0.201 175.123 174.900 0.038 0.000 1.263 717 G CA -0.987 44.067 45.100 -0.076 0.000 0.964 717 G HN 0.856 nan 8.290 nan 0.000 0.479 718 K N -0.220 120.197 120.400 0.028 0.000 2.442 718 K HA -0.093 4.225 4.320 -0.004 0.000 0.198 718 K C 1.383 178.021 176.600 0.063 0.000 1.044 718 K CA 1.507 57.819 56.287 0.043 0.000 0.948 718 K CB 0.206 32.735 32.500 0.049 0.000 0.762 718 K HN 0.581 nan 8.250 nan 0.000 0.472 719 D N -0.220 120.240 120.400 0.099 0.000 2.336 719 D HA -0.081 4.557 4.640 -0.004 0.000 0.229 719 D C -0.326 176.029 176.300 0.092 0.000 1.061 719 D CA 0.169 54.231 54.000 0.103 0.000 0.875 719 D CB -0.144 40.739 40.800 0.139 0.000 0.904 719 D HN 0.110 nan 8.370 nan 0.000 0.525 720 N N -1.426 117.328 118.700 0.090 0.000 2.979 720 N HA -0.156 4.582 4.740 -0.004 0.000 0.234 720 N C -0.952 174.608 175.510 0.085 0.000 0.938 720 N CA 0.285 53.380 53.050 0.074 0.000 0.961 720 N CB -1.439 37.079 38.487 0.051 0.000 1.089 720 N HN 0.263 nan 8.380 nan 0.000 0.576 721 L N 1.119 122.416 121.223 0.124 0.000 2.295 721 L HA 0.587 4.925 4.340 -0.004 0.000 0.285 721 L C -0.302 176.648 176.870 0.134 0.000 1.035 721 L CA -0.847 54.045 54.840 0.087 0.000 0.806 721 L CB 1.274 43.336 42.059 0.005 0.000 1.214 721 L HN 0.228 nan 8.230 nan 0.000 0.426 722 L N 5.619 126.873 121.223 0.052 0.000 2.265 722 L HA 0.502 4.840 4.340 -0.004 0.000 0.289 722 L C -0.706 176.088 176.870 -0.126 0.000 1.033 722 L CA 0.190 55.040 54.840 0.017 0.000 0.814 722 L CB 0.398 42.450 42.059 -0.011 0.000 1.203 722 L HN 0.529 nan 8.230 nan 0.000 0.423 723 N N 4.311 122.873 118.700 -0.230 0.000 2.400 723 N HA 0.657 5.395 4.740 -0.004 0.000 0.288 723 N C -0.866 174.112 175.510 -0.887 0.000 1.024 723 N CA -0.338 52.316 53.050 -0.660 0.000 0.894 723 N CB 2.081 40.043 38.487 -0.874 0.000 1.173 723 N HN 0.728 nan 8.380 nan 0.000 0.487 724 A N 1.978 124.026 122.820 -1.286 0.000 2.305 724 A HA 0.723 5.040 4.320 -0.004 0.000 0.322 724 A C -1.257 175.657 177.584 -1.116 0.000 1.187 724 A CA -0.509 50.787 52.037 -1.235 0.000 0.825 724 A CB 0.456 18.244 19.000 -2.020 0.000 1.164 724 A HN 0.675 nan 8.150 nan 0.000 0.498 725 W N 0.780 121.604 121.300 -0.793 0.000 2.915 725 W HA 0.640 5.298 4.660 -0.003 0.000 0.337 725 W C 0.175 176.304 176.519 -0.649 0.000 1.102 725 W CA -0.706 56.124 57.345 -0.858 0.000 1.224 725 W CB 1.509 30.086 29.460 -1.472 0.000 1.416 725 W HN 0.696 nan 8.180 nan 0.000 0.503 726 R N 1.137 121.500 120.500 -0.228 0.000 2.438 726 R HA 0.419 4.757 4.340 -0.004 0.000 0.287 726 R C -0.124 175.964 176.300 -0.354 0.000 1.077 726 R CA 0.223 56.162 56.100 -0.268 0.000 1.034 726 R CB 0.413 30.486 30.300 -0.378 0.000 0.993 726 R HN 0.417 nan 8.270 nan 0.000 0.459 727 T N 7.306 121.728 114.554 -0.220 0.000 2.889 727 T HA 0.237 4.585 4.350 -0.004 0.000 0.291 727 T C -1.646 172.582 174.700 -0.786 0.000 0.995 727 T CA -1.089 60.840 62.100 -0.284 0.000 1.092 727 T CB 1.475 70.369 68.868 0.043 0.000 0.954 727 T HN 0.582 nan 8.240 nan 0.000 0.506 728 P HA 0.052 nan 4.420 nan 0.000 0.239 728 P C 0.729 177.257 177.300 -1.286 0.000 1.188 728 P CA 0.493 62.815 63.100 -1.298 0.000 0.794 728 P CB 0.047 30.299 31.700 -2.413 0.000 0.937 729 Y N -1.829 117.814 120.300 -1.094 0.000 2.490 729 Y HA 0.560 5.107 4.550 -0.004 0.000 0.281 729 Y C 1.323 176.912 175.900 -0.518 0.000 1.174 729 Y CA -0.195 57.101 58.100 -1.340 0.000 1.295 729 Y CB -1.013 36.870 38.460 -0.961 0.000 1.062 729 Y HN -0.028 nan 8.280 nan 0.000 0.522 730 G N 0.799 109.385 108.800 -0.356 0.000 2.225 730 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.264 730 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.264 730 G C 0.250 175.317 174.900 0.278 0.000 1.060 730 G CA -0.147 44.954 45.100 0.001 0.000 0.833 730 G HN 0.962 nan 8.290 nan 0.000 0.498 731 A N -0.141 122.579 122.820 -0.168 0.000 2.462 731 A HA 0.679 4.997 4.320 -0.004 0.000 0.243 731 A C 1.018 178.536 177.584 -0.110 0.000 1.076 731 A CA 0.956 52.688 52.037 -0.509 0.000 0.773 731 A CB 0.721 19.038 19.000 -1.138 0.000 1.010 731 A HN 1.688 nan 8.150 nan 0.000 0.493 732 S N 1.768 117.459 115.700 -0.015 0.000 2.416 732 S HA 0.348 4.816 4.470 -0.004 0.000 0.287 732 S C 0.918 175.303 174.600 -0.358 0.000 1.139 732 S CA -0.599 57.370 58.200 -0.385 0.000 1.058 732 S CB -0.470 62.376 63.200 -0.591 0.000 0.967 732 S HN 0.490 nan 8.310 nan 0.000 0.495 733 I N 4.819 125.100 120.570 -0.481 0.000 2.400 733 I HA 0.198 4.366 4.170 -0.004 0.000 0.248 733 I C 0.301 176.248 176.117 -0.283 0.000 1.109 733 I CA 0.482 61.550 61.300 -0.386 0.000 1.425 733 I CB 0.080 37.788 38.000 -0.487 0.000 1.094 733 I HN 0.759 nan 8.210 nan 0.000 0.425 734 F N -1.297 118.406 119.950 -0.412 0.000 2.741 734 F HA 0.634 5.158 4.527 -0.003 0.000 0.311 734 F C -1.523 174.025 175.800 -0.420 0.000 1.149 734 F CA -1.075 56.708 58.000 -0.363 0.000 0.930 734 F CB 1.071 39.876 39.000 -0.325 0.000 1.312 734 F HN -0.286 nan 8.300 nan 0.000 0.450 735 Q N 1.273 121.076 119.800 0.005 0.000 2.359 735 Q HA 0.576 4.913 4.340 -0.004 0.000 0.274 735 Q C -1.634 174.383 176.000 0.028 0.000 1.074 735 Q CA -1.229 54.513 55.803 -0.102 0.000 0.810 735 Q CB 2.503 31.104 28.738 -0.229 0.000 1.342 735 Q HN 0.800 nan 8.270 nan 0.000 0.427 736 S N 1.692 117.402 115.700 0.016 0.000 2.647 736 S HA 0.483 4.951 4.470 -0.004 0.000 0.300 736 S C -1.420 173.199 174.600 0.032 0.000 1.129 736 S CA -0.708 57.508 58.200 0.027 0.000 1.029 736 S CB 0.972 64.188 63.200 0.027 0.000 1.007 736 S HN 0.490 nan 8.310 nan 0.000 0.484 737 K N 3.784 124.202 120.400 0.030 0.000 2.234 737 K HA 0.421 4.739 4.320 -0.004 0.000 0.277 737 K C -0.072 176.561 176.600 0.055 0.000 1.038 737 K CA -0.147 56.157 56.287 0.029 0.000 0.888 737 K CB 0.651 33.156 32.500 0.008 0.000 1.091 737 K HN 0.723 nan 8.250 nan 0.000 0.467 738 E N 1.223 121.463 120.200 0.067 0.000 2.302 738 E HA 0.107 4.454 4.350 -0.004 0.000 0.255 738 E C 0.447 177.069 176.600 0.038 0.000 1.099 738 E CA -0.270 56.169 56.400 0.065 0.000 0.929 738 E CB 1.135 30.888 29.700 0.087 0.000 1.203 738 E HN 0.761 nan 8.360 nan 0.000 0.459 739 S N -0.644 115.071 115.700 0.025 0.000 2.522 739 S HA 0.000 4.468 4.470 -0.004 0.000 0.227 739 S C 0.841 175.452 174.600 0.020 0.000 0.986 739 S CA 0.293 58.503 58.200 0.016 0.000 0.929 739 S CB 0.204 63.408 63.200 0.006 0.000 0.769 739 S HN 0.299 nan 8.310 nan 0.000 0.529 740 S N 0.454 116.169 115.700 0.025 0.000 2.727 740 S HA 0.552 5.020 4.470 -0.004 0.000 0.278 740 S C -0.760 173.858 174.600 0.030 0.000 1.186 740 S CA -0.203 58.012 58.200 0.023 0.000 0.836 740 S CB 0.840 64.050 63.200 0.016 0.000 1.186 740 S HN 0.666 nan 8.310 nan 0.000 0.499 741 S N 0.721 116.435 115.700 0.023 0.000 2.558 741 S HA 0.355 4.822 4.470 -0.004 0.000 0.287 741 S C -0.244 174.371 174.600 0.025 0.000 1.321 741 S CA -0.411 57.803 58.200 0.024 0.000 1.048 741 S CB 0.172 63.376 63.200 0.006 0.000 0.844 741 S HN 0.752 nan 8.310 nan 0.000 0.512 742 V N 4.287 124.223 119.914 0.036 0.000 2.293 742 V HA 0.250 4.368 4.120 -0.004 0.000 0.275 742 V C 0.537 176.644 176.094 0.022 0.000 1.021 742 V CA -0.518 61.809 62.300 0.044 0.000 0.815 742 V CB 0.637 32.507 31.823 0.078 0.000 1.025 742 V HN 0.863 nan 8.190 nan 0.000 0.448 743 L N 3.444 124.668 121.223 0.002 0.000 2.270 743 L HA 0.175 4.513 4.340 -0.004 0.000 0.210 743 L C 1.105 177.970 176.870 -0.009 0.000 1.104 743 L CA 1.143 55.967 54.840 -0.027 0.000 0.804 743 L CB 0.099 42.124 42.059 -0.057 0.000 0.937 743 L HN 0.867 nan 8.230 nan 0.000 0.450 744 S N -2.127 113.586 115.700 0.022 0.000 2.570 744 S HA 0.715 5.182 4.470 -0.004 0.000 0.270 744 S C -0.773 173.869 174.600 0.070 0.000 1.149 744 S CA -0.901 57.324 58.200 0.041 0.000 0.837 744 S CB 1.675 64.900 63.200 0.041 0.000 1.124 744 S HN 0.178 nan 8.310 nan 0.000 0.465 745 C N -0.229 119.120 119.300 0.083 0.000 3.311 745 C HA 0.944 5.402 4.460 -0.004 0.000 0.325 745 C C -1.883 173.176 174.990 0.115 0.000 1.352 745 C CA -0.448 58.633 59.018 0.105 0.000 1.308 745 C CB 0.823 28.623 27.740 0.099 0.000 1.619 745 C HN 1.110 nan 8.230 nan 0.000 0.469 746 D N -0.217 120.267 120.400 0.140 0.000 2.609 746 D HA 0.718 5.356 4.640 -0.004 0.000 0.239 746 D C -1.431 174.980 176.300 0.184 0.000 1.229 746 D CA -0.360 53.734 54.000 0.156 0.000 0.808 746 D CB 1.894 42.801 40.800 0.178 0.000 1.448 746 D HN 0.769 nan 8.370 nan 0.000 0.433 747 I N 1.550 122.243 120.570 0.204 0.000 2.465 747 I HA 0.301 4.469 4.170 -0.004 0.000 0.291 747 I C 0.568 176.905 176.117 0.365 0.000 1.014 747 I CA -0.871 60.580 61.300 0.252 0.000 1.093 747 I CB 1.931 40.012 38.000 0.135 0.000 1.267 747 I HN 0.377 nan 8.210 nan 0.000 0.431 748 S N 4.368 120.269 115.700 0.335 0.000 2.584 748 S HA 0.073 4.541 4.470 -0.004 0.000 0.270 748 S C 1.375 176.056 174.600 0.134 0.000 1.346 748 S CA -0.504 57.858 58.200 0.271 0.000 1.018 748 S CB 1.432 64.840 63.200 0.346 0.000 0.899 748 S HN 0.600 nan 8.310 nan 0.000 0.542 749 V N -1.087 118.744 119.914 -0.139 0.000 2.688 749 V HA -0.124 3.994 4.120 -0.004 0.000 0.256 749 V C 1.291 177.174 176.094 -0.351 0.000 1.084 749 V CA 1.860 63.774 62.300 -0.642 0.000 1.103 749 V CB -1.333 30.225 31.823 -0.441 0.000 0.688 749 V HN 0.966 nan 8.190 nan 0.000 0.480 750 D N -1.842 118.524 120.400 -0.057 0.000 2.395 750 D HA 0.085 4.722 4.640 -0.004 0.000 0.213 750 D C 0.529 176.899 176.300 0.116 0.000 1.110 750 D CA 0.291 54.303 54.000 0.021 0.000 0.835 750 D CB -0.257 40.561 40.800 0.029 0.000 0.965 750 D HN 0.412 nan 8.370 nan 0.000 0.505 751 D N 0.446 120.975 120.400 0.214 0.000 3.059 751 D HA -0.220 4.418 4.640 -0.004 0.000 0.220 751 D C 1.024 177.556 176.300 0.386 0.000 1.169 751 D CA 0.882 55.094 54.000 0.353 0.000 0.902 751 D CB -1.043 40.013 40.800 0.426 0.000 1.116 751 D HN 0.451 nan 8.370 nan 0.000 0.417 752 K N -1.029 119.471 120.400 0.167 0.000 2.262 752 K HA -0.027 4.291 4.320 -0.004 0.000 0.200 752 K C 0.079 176.413 176.600 -0.443 0.000 1.049 752 K CA 0.760 56.975 56.287 -0.120 0.000 0.979 752 K CB 0.410 32.695 32.500 -0.358 0.000 0.773 752 K HN 0.164 nan 8.250 nan 0.000 0.474 753 Y N -0.318 120.104 120.300 0.203 0.000 2.512 753 Y HA 0.448 4.995 4.550 -0.004 0.000 0.348 753 Y C -0.423 175.605 175.900 0.214 0.000 0.990 753 Y CA -1.121 57.082 58.100 0.173 0.000 1.033 753 Y CB 1.702 40.238 38.460 0.127 0.000 1.259 753 Y HN -0.224 nan 8.280 nan 0.000 0.461 754 I N 2.348 123.148 120.570 0.384 0.000 2.569 754 I HA 0.590 4.758 4.170 -0.004 0.000 0.296 754 I C -1.193 175.141 176.117 0.361 0.000 1.028 754 I CA -1.045 60.450 61.300 0.325 0.000 1.082 754 I CB 2.017 40.157 38.000 0.233 0.000 1.264 754 I HN 0.238 nan 8.210 nan 0.000 0.429 755 V N 3.629 123.708 119.914 0.275 0.000 2.588 755 V HA 0.577 4.694 4.120 -0.004 0.000 0.304 755 V C -0.159 176.057 176.094 0.204 0.000 1.042 755 V CA -0.470 61.962 62.300 0.219 0.000 0.877 755 V CB 2.222 34.131 31.823 0.143 0.000 0.996 755 V HN 0.877 nan 8.190 nan 0.000 0.425 756 T N 0.965 115.640 114.554 0.202 0.000 2.908 756 T HA 0.817 5.165 4.350 -0.004 0.000 0.290 756 T C -0.025 174.727 174.700 0.087 0.000 1.034 756 T CA -0.577 61.618 62.100 0.158 0.000 1.010 756 T CB 1.988 70.983 68.868 0.211 0.000 1.068 756 T HN 0.950 nan 8.240 nan 0.000 0.481 757 G N 0.209 109.048 108.800 0.065 0.000 2.388 757 G HA2 0.548 4.506 3.960 -0.004 0.000 0.330 757 G HA3 0.548 4.506 3.960 -0.004 0.000 0.330 757 G C -0.813 174.098 174.900 0.020 0.000 1.142 757 G CA -0.657 44.460 45.100 0.030 0.000 0.908 757 G HN 0.831 nan 8.290 nan 0.000 0.473 758 S N 0.062 115.765 115.700 0.005 0.000 2.532 758 S HA 0.584 5.051 4.470 -0.004 0.000 0.301 758 S C 1.467 176.064 174.600 -0.005 0.000 1.083 758 S CA 0.090 58.293 58.200 0.006 0.000 1.025 758 S CB 1.522 64.725 63.200 0.006 0.000 1.056 758 S HN 0.868 nan 8.310 nan 0.000 0.494 759 G N 1.437 110.233 108.800 -0.006 0.000 2.559 759 G HA2 -0.063 3.894 3.960 -0.004 0.000 0.216 759 G HA3 -0.063 3.894 3.960 -0.004 0.000 0.216 759 G C 0.503 175.408 174.900 0.008 0.000 1.126 759 G CA 0.306 45.400 45.100 -0.010 0.000 0.778 759 G HN 0.708 nan 8.290 nan 0.000 0.543 760 D N 0.635 121.042 120.400 0.011 0.000 2.352 760 D HA 0.130 4.768 4.640 -0.004 0.000 0.236 760 D C 0.585 176.900 176.300 0.026 0.000 1.148 760 D CA 0.004 54.014 54.000 0.017 0.000 0.844 760 D CB -0.129 40.677 40.800 0.010 0.000 0.933 760 D HN 0.277 nan 8.370 nan 0.000 0.507 761 K N -0.042 120.378 120.400 0.033 0.000 3.161 761 K HA -0.225 4.093 4.320 -0.004 0.000 0.270 761 K C -0.061 176.581 176.600 0.070 0.000 1.115 761 K CA 0.621 56.946 56.287 0.062 0.000 0.789 761 K CB -1.566 30.985 32.500 0.085 0.000 1.256 761 K HN 0.391 nan 8.250 nan 0.000 0.492 762 K N -1.802 118.614 120.400 0.026 0.000 2.533 762 K HA 0.828 5.146 4.320 -0.004 0.000 0.284 762 K C -1.332 175.236 176.600 -0.053 0.000 1.025 762 K CA -0.897 55.379 56.287 -0.018 0.000 0.900 762 K CB 1.862 34.325 32.500 -0.062 0.000 1.519 762 K HN 0.053 nan 8.250 nan 0.000 0.432 763 A N 0.501 123.236 122.820 -0.141 0.000 2.384 763 A HA 0.745 5.062 4.320 -0.004 0.000 0.312 763 A C -1.088 176.389 177.584 -0.179 0.000 1.113 763 A CA -0.723 51.236 52.037 -0.130 0.000 0.779 763 A CB 1.887 20.803 19.000 -0.141 0.000 1.307 763 A HN 0.582 nan 8.150 nan 0.000 0.436 764 T N 1.028 115.509 114.554 -0.122 0.000 2.824 764 T HA 0.531 4.879 4.350 -0.004 0.000 0.282 764 T C -0.690 173.905 174.700 -0.175 0.000 0.993 764 T CA -0.320 61.651 62.100 -0.214 0.000 0.967 764 T CB 1.282 69.991 68.868 -0.266 0.000 0.960 764 T HN 0.496 nan 8.240 nan 0.000 0.441 765 V N 4.066 123.839 119.914 -0.235 0.000 2.394 765 V HA 0.462 4.580 4.120 -0.004 0.000 0.282 765 V C -1.034 174.950 176.094 -0.184 0.000 1.031 765 V CA -0.805 61.432 62.300 -0.105 0.000 0.881 765 V CB 0.397 32.159 31.823 -0.102 0.000 0.982 765 V HN 0.788 nan 8.190 nan 0.000 0.451 766 Y N 1.797 122.126 120.300 0.049 0.000 2.409 766 Y HA 0.473 5.021 4.550 -0.004 0.000 0.339 766 Y C 0.381 176.337 175.900 0.093 0.000 1.033 766 Y CA -0.725 57.382 58.100 0.011 0.000 1.094 766 Y CB 1.595 40.030 38.460 -0.042 0.000 1.210 766 Y HN 0.611 nan 8.280 nan 0.000 0.456 767 E N 1.981 122.271 120.200 0.149 0.000 2.227 767 E HA 0.419 4.766 4.350 -0.004 0.000 0.282 767 E C -1.331 175.141 176.600 -0.213 0.000 1.015 767 E CA -0.596 55.791 56.400 -0.023 0.000 0.823 767 E CB 1.003 30.677 29.700 -0.043 0.000 1.081 767 E HN 0.457 nan 8.360 nan 0.000 0.396 768 V N 6.222 125.970 119.914 -0.277 0.000 2.455 768 V HA 0.147 4.264 4.120 -0.004 0.000 0.273 768 V C 0.231 175.959 176.094 -0.610 0.000 1.045 768 V CA -0.354 61.671 62.300 -0.458 0.000 0.976 768 V CB 0.579 32.233 31.823 -0.281 0.000 0.993 768 V HN 0.581 nan 8.190 nan 0.000 0.475 769 I N 5.710 125.786 120.570 -0.823 0.000 2.354 769 I HA 0.451 4.619 4.170 -0.004 0.000 0.292 769 I C -0.197 175.520 176.117 -0.667 0.000 0.989 769 I CA -0.488 60.408 61.300 -0.674 0.000 1.188 769 I CB 1.047 38.492 38.000 -0.925 0.000 1.342 769 I HN 0.510 nan 8.210 nan 0.000 0.457 770 Y N 0.000 120.190 120.300 -0.184 0.000 2.660 770 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 770 Y CA 0.000 58.033 58.100 -0.111 0.000 1.940 770 Y CB 0.000 38.418 38.460 -0.070 0.000 1.050 770 Y HN 0.000 nan 8.280 nan 0.000 0.758