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 2h58_1_A DATA FIRST_RESID 445 DATA SEQUENCE NIRVIARVRP VTKEDGEGPE ATNAVTFDAD DDSIIHLLHK GKPVSFELDK DATA SEQUENCE VFSPQASQQD VFQEVQALVT SCIDGFNVCI FAYGQTGAGK TYTMEGTAEN DATA SEQUENCE PGINQRALQL LFSEVQEKAS DWEYTITVSA AEIYNEVLRD LLGKEPQEKL DATA SEQUENCE EIRLCPDGSG QLYVPGLTEF QVQSVDDINK VFEFGHTNRT TEFTNLNEHS DATA SEQUENCE SRSHALLIVT VRGVDCSTGL RTTGKLNLVD LAGSERVXXX XXXGSRLREA DATA SEQUENCE QHINKSLSAL GDVIAALRSR QGHVPFRNSK LTYLLQDSLS GDSKTLMVVQ DATA SEQUENCE VSPVEKNTSE TLYSLKFAER VR 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 445 N HA 0.000 nan 4.740 nan 0.000 0.220 445 N C 0.000 175.521 175.510 0.018 0.000 1.280 445 N CA 0.000 53.053 53.050 0.006 0.000 0.885 445 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 446 I N 2.497 123.079 120.570 0.020 0.000 2.406 446 I HA 0.510 4.680 4.170 0.000 0.000 0.290 446 I C -0.009 176.120 176.117 0.019 0.000 0.999 446 I CA -0.546 60.773 61.300 0.031 0.000 1.124 446 I CB 1.659 39.676 38.000 0.028 0.000 1.289 446 I HN 0.289 nan 8.210 nan 0.000 0.441 447 R N 4.579 125.098 120.500 0.032 0.000 2.670 447 R HA 0.813 5.153 4.340 0.000 0.000 0.289 447 R C -1.523 174.804 176.300 0.045 0.000 0.965 447 R CA -0.845 55.272 56.100 0.028 0.000 0.899 447 R CB 2.801 33.118 30.300 0.028 0.000 1.173 447 R HN 0.319 nan 8.270 nan 0.000 0.456 448 V N 4.971 124.904 119.914 0.032 0.000 2.483 448 V HA 0.521 4.641 4.120 0.000 0.000 0.297 448 V C -0.134 175.993 176.094 0.055 0.000 1.027 448 V CA -0.732 61.590 62.300 0.038 0.000 0.855 448 V CB 1.570 33.386 31.823 -0.012 0.000 0.995 448 V HN 0.675 nan 8.190 nan 0.000 0.424 449 I N 1.590 122.218 120.570 0.097 0.000 3.042 449 I HA 1.061 5.231 4.170 0.000 0.000 0.310 449 I C -0.341 175.866 176.117 0.150 0.000 1.117 449 I CA -0.973 60.405 61.300 0.130 0.000 1.003 449 I CB 2.463 40.594 38.000 0.219 0.000 1.228 449 I HN 0.609 nan 8.210 nan 0.000 0.443 450 A N 3.496 126.416 122.820 0.166 0.000 2.355 450 A HA 0.793 5.113 4.320 0.000 0.000 0.324 450 A C -0.761 176.981 177.584 0.264 0.000 1.117 450 A CA -0.813 51.328 52.037 0.174 0.000 0.785 450 A CB 1.568 20.635 19.000 0.113 0.000 1.254 450 A HN 0.842 nan 8.150 nan 0.000 0.453 451 R N 1.919 122.555 120.500 0.227 0.000 2.439 451 R HA 0.569 4.909 4.340 0.000 0.000 0.310 451 R C -1.808 174.600 176.300 0.180 0.000 0.955 451 R CA -0.370 55.871 56.100 0.234 0.000 0.853 451 R CB 1.538 31.938 30.300 0.167 0.000 1.171 451 R HN 0.498 nan 8.270 nan 0.000 0.449 452 V N 5.976 126.013 119.914 0.206 0.000 2.364 452 V HA 0.314 4.434 4.120 0.000 0.000 0.272 452 V C 0.351 176.521 176.094 0.127 0.000 1.036 452 V CA -0.661 61.744 62.300 0.176 0.000 0.880 452 V CB 0.954 32.943 31.823 0.277 0.000 0.991 452 V HN 0.774 nan 8.190 nan 0.000 0.460 453 R N 6.335 126.879 120.500 0.072 0.000 2.560 453 R HA 0.569 4.910 4.340 0.000 0.000 0.270 453 R C -2.588 173.720 176.300 0.013 0.000 1.074 453 R CA -1.581 54.527 56.100 0.014 0.000 1.140 453 R CB -0.014 30.265 30.300 -0.034 0.000 1.073 453 R HN 0.374 nan 8.270 nan 0.000 0.527 454 P HA -0.025 nan 4.420 nan 0.000 0.273 454 P C -0.377 176.911 177.300 -0.022 0.000 1.250 454 P CA -0.530 62.562 63.100 -0.014 0.000 0.793 454 P CB 0.294 31.971 31.700 -0.039 0.000 1.011 455 V N 0.730 120.640 119.914 -0.008 0.000 2.655 455 V HA 0.167 4.287 4.120 0.000 0.000 0.300 455 V C 1.104 177.182 176.094 -0.026 0.000 1.044 455 V CA 0.548 62.842 62.300 -0.009 0.000 1.095 455 V CB -0.176 31.648 31.823 0.001 0.000 0.952 455 V HN 0.787 nan 8.190 nan 0.000 0.485 456 T N 1.209 115.747 114.554 -0.027 0.000 2.940 456 T HA 0.304 4.654 4.350 0.000 0.000 0.288 456 T C 0.975 175.663 174.700 -0.020 0.000 1.045 456 T CA -0.707 61.373 62.100 -0.033 0.000 1.018 456 T CB 1.724 70.568 68.868 -0.041 0.000 1.151 456 T HN 0.286 nan 8.240 nan 0.000 0.529 457 K N 0.202 120.590 120.400 -0.019 0.000 2.113 457 K HA -0.068 4.252 4.320 0.000 0.000 0.208 457 K C 2.933 179.527 176.600 -0.011 0.000 1.047 457 K CA 2.020 58.300 56.287 -0.013 0.000 0.928 457 K CB -1.410 31.082 32.500 -0.012 0.000 0.716 457 K HN 0.908 nan 8.250 nan 0.000 0.446 458 E N 1.318 121.510 120.200 -0.013 0.000 2.333 458 E HA -0.200 4.150 4.350 0.000 0.000 0.198 458 E C 1.653 178.248 176.600 -0.008 0.000 1.007 458 E CA 1.541 57.935 56.400 -0.011 0.000 0.845 458 E CB -0.646 29.046 29.700 -0.012 0.000 0.766 458 E HN 0.569 nan 8.360 nan 0.000 0.507 459 D N -0.559 119.836 120.400 -0.008 0.000 2.224 459 D HA 0.198 4.838 4.640 0.000 0.000 0.205 459 D C 1.397 177.695 176.300 -0.003 0.000 0.965 459 D CA 1.232 55.229 54.000 -0.005 0.000 0.852 459 D CB 0.111 40.908 40.800 -0.004 0.000 0.947 459 D HN 0.674 nan 8.370 nan 0.000 0.494 460 G N 0.547 109.345 108.800 -0.004 0.000 2.615 460 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 460 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 460 G C -0.493 174.406 174.900 -0.002 0.000 1.339 460 G CA -0.449 44.649 45.100 -0.003 0.000 0.884 460 G HN 0.171 nan 8.290 nan 0.000 0.559 461 E N -0.262 119.937 120.200 -0.001 0.000 2.355 461 E HA 0.647 4.997 4.350 0.000 0.000 0.261 461 E C 0.608 177.208 176.600 -0.000 0.000 0.943 461 E CA -0.199 56.201 56.400 -0.000 0.000 0.806 461 E CB 1.651 31.350 29.700 -0.001 0.000 1.286 461 E HN 2.380 nan 8.360 nan 0.000 0.424 462 G N 0.635 109.436 108.800 0.000 0.000 2.681 462 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 462 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 462 G C -2.075 172.825 174.900 0.000 0.000 1.353 462 G CA -0.329 44.771 45.100 -0.000 0.000 0.872 462 G HN 0.453 nan 8.290 nan 0.000 0.557 463 P HA -0.053 nan 4.420 nan 0.000 0.216 463 P C 1.760 179.060 177.300 -0.000 0.000 1.150 463 P CA 2.178 65.278 63.100 -0.001 0.000 0.843 463 P CB -0.176 31.522 31.700 -0.003 0.000 0.787 464 E N -0.093 120.107 120.200 0.000 0.000 2.204 464 E HA -0.107 4.243 4.350 0.000 0.000 0.194 464 E C 1.569 178.171 176.600 0.003 0.000 0.989 464 E CA 1.158 57.559 56.400 0.002 0.000 0.824 464 E CB -0.799 28.902 29.700 0.001 0.000 0.756 464 E HN 0.134 nan 8.360 nan 0.000 0.477 465 A N 1.249 124.071 122.820 0.003 0.000 2.278 465 A HA 0.095 4.415 4.320 0.000 0.000 0.212 465 A C 0.735 178.323 177.584 0.007 0.000 1.213 465 A CA 0.004 52.043 52.037 0.005 0.000 0.840 465 A CB -0.271 18.731 19.000 0.003 0.000 0.866 465 A HN 0.161 nan 8.150 nan 0.000 0.489 466 T N 1.777 116.334 114.554 0.006 0.000 2.888 466 T HA 0.026 4.376 4.350 0.000 0.000 0.301 466 T C 0.425 175.131 174.700 0.011 0.000 1.001 466 T CA -0.325 61.779 62.100 0.008 0.000 1.147 466 T CB 0.177 69.047 68.868 0.004 0.000 0.931 466 T HN 0.515 nan 8.240 nan 0.000 0.541 467 N N 1.495 120.204 118.700 0.015 0.000 2.357 467 N HA 0.041 4.781 4.740 0.000 0.000 0.257 467 N C 0.571 176.086 175.510 0.009 0.000 1.250 467 N CA -0.056 53.004 53.050 0.017 0.000 0.862 467 N CB 0.465 38.968 38.487 0.026 0.000 1.066 467 N HN 0.748 nan 8.380 nan 0.000 0.468 468 A N 3.770 126.593 122.820 0.006 0.000 2.419 468 A HA 0.213 4.533 4.320 0.000 0.000 0.233 468 A C 0.004 177.576 177.584 -0.020 0.000 1.217 468 A CA -0.054 51.985 52.037 0.003 0.000 0.944 468 A CB 0.619 19.632 19.000 0.022 0.000 1.025 468 A HN 0.405 nan 8.150 nan 0.000 0.524 469 V N 1.897 121.777 119.914 -0.057 0.000 2.417 469 V HA 0.582 4.702 4.120 0.000 0.000 0.291 469 V C 0.270 176.157 176.094 -0.345 0.000 1.024 469 V CA 0.273 62.470 62.300 -0.171 0.000 0.861 469 V CB 1.196 32.926 31.823 -0.155 0.000 0.985 469 V HN 0.563 nan 8.190 nan 0.000 0.436 470 T N 1.404 115.683 114.554 -0.457 0.000 2.716 470 T HA 0.853 5.203 4.350 0.000 0.000 0.286 470 T C -0.986 173.310 174.700 -0.673 0.000 1.052 470 T CA -0.644 61.164 62.100 -0.487 0.000 1.024 470 T CB 1.981 70.803 68.868 -0.078 0.000 1.349 470 T HN 0.161 nan 8.240 nan 0.000 0.525 471 F N -0.577 119.503 119.950 0.217 0.000 2.675 471 F HA 0.648 5.176 4.527 0.000 0.000 0.324 471 F C -0.258 175.684 175.800 0.236 0.000 1.106 471 F CA -1.145 56.959 58.000 0.173 0.000 0.970 471 F CB 1.396 40.440 39.000 0.073 0.000 1.385 471 F HN 0.719 nan 8.300 nan 0.000 0.489 472 D N -0.109 120.496 120.400 0.341 0.000 2.225 472 D HA 0.551 5.191 4.640 0.000 0.000 0.249 472 D C 0.562 176.956 176.300 0.156 0.000 1.052 472 D CA -0.001 54.140 54.000 0.236 0.000 0.909 472 D CB 1.892 42.787 40.800 0.158 0.000 1.186 472 D HN 0.593 nan 8.370 nan 0.000 0.431 473 A N 2.627 125.513 122.820 0.109 0.000 1.968 473 A HA -0.065 4.255 4.320 0.000 0.000 0.217 473 A C 1.369 178.977 177.584 0.039 0.000 1.169 473 A CA 1.204 53.281 52.037 0.067 0.000 0.638 473 A CB -0.048 18.982 19.000 0.051 0.000 0.812 473 A HN 0.690 nan 8.150 nan 0.000 0.446 474 D N -1.450 118.974 120.400 0.039 0.000 2.514 474 D HA 0.030 4.670 4.640 0.000 0.000 0.249 474 D C -0.454 175.852 176.300 0.009 0.000 1.036 474 D CA 0.179 54.191 54.000 0.019 0.000 0.911 474 D CB 0.238 41.049 40.800 0.019 0.000 1.145 474 D HN 0.279 nan 8.370 nan 0.000 0.495 475 D N 1.729 122.140 120.400 0.018 0.000 2.441 475 D HA 0.041 4.681 4.640 0.000 0.000 0.231 475 D C 0.070 176.368 176.300 -0.004 0.000 1.073 475 D CA -0.369 53.633 54.000 0.003 0.000 0.850 475 D CB 1.237 42.043 40.800 0.010 0.000 1.062 475 D HN -0.107 nan 8.370 nan 0.000 0.524 476 D N 1.175 121.552 120.400 -0.038 0.000 2.352 476 D HA -0.122 4.519 4.640 0.000 0.000 0.232 476 D C 1.068 177.325 176.300 -0.072 0.000 1.055 476 D CA 0.170 54.126 54.000 -0.074 0.000 0.891 476 D CB -0.107 40.607 40.800 -0.144 0.000 0.897 476 D HN 0.169 nan 8.370 nan 0.000 0.529 477 S N -0.650 115.026 115.700 -0.039 0.000 2.556 477 S HA 0.186 4.656 4.470 0.000 0.000 0.216 477 S C 0.565 175.161 174.600 -0.006 0.000 0.970 477 S CA -0.686 57.496 58.200 -0.029 0.000 0.912 477 S CB -0.324 62.860 63.200 -0.027 0.000 0.790 477 S HN 0.197 nan 8.310 nan 0.000 0.504 478 I N 1.745 122.313 120.570 -0.004 0.000 2.412 478 I HA 0.572 4.742 4.170 0.000 0.000 0.296 478 I C -0.550 175.525 176.117 -0.071 0.000 0.987 478 I CA -0.977 60.283 61.300 -0.068 0.000 1.180 478 I CB 1.905 39.829 38.000 -0.126 0.000 1.340 478 I HN 0.248 nan 8.210 nan 0.000 0.455 479 I N 5.005 125.484 120.570 -0.153 0.000 2.619 479 I HA 0.413 4.583 4.170 0.000 0.000 0.292 479 I C -1.285 174.687 176.117 -0.242 0.000 1.100 479 I CA -0.394 60.814 61.300 -0.153 0.000 1.043 479 I CB 1.530 39.541 38.000 0.017 0.000 1.239 479 I HN 0.534 nan 8.210 nan 0.000 0.420 480 H N 7.067 126.085 119.070 -0.087 0.000 2.489 480 H HA 0.486 5.043 4.556 0.000 0.000 0.343 480 H C -1.300 173.998 175.328 -0.050 0.000 1.086 480 H CA -0.649 55.366 56.048 -0.054 0.000 1.198 480 H CB 2.451 32.159 29.762 -0.091 0.000 1.490 480 H HN 0.398 nan 8.280 nan 0.000 0.504 481 L N 4.012 125.329 121.223 0.157 0.000 2.341 481 L HA 0.297 4.637 4.340 0.000 0.000 0.278 481 L C -1.265 175.666 176.870 0.101 0.000 1.005 481 L CA -0.850 54.064 54.840 0.123 0.000 0.818 481 L CB 1.427 43.614 42.059 0.215 0.000 1.259 481 L HN 0.396 nan 8.230 nan 0.000 0.418 482 L N 5.478 126.742 121.223 0.070 0.000 2.268 482 L HA 0.403 4.743 4.340 0.000 0.000 0.289 482 L C -1.225 175.714 176.870 0.114 0.000 1.064 482 L CA 0.067 54.945 54.840 0.063 0.000 0.824 482 L CB 0.113 42.185 42.059 0.023 0.000 1.202 482 L HN 0.738 nan 8.230 nan 0.000 0.433 483 H N 4.624 123.696 119.070 0.003 0.000 2.708 483 H HA 0.379 4.935 4.556 0.000 0.000 0.320 483 H C -0.340 174.983 175.328 -0.008 0.000 0.991 483 H CA -0.668 55.377 56.048 -0.004 0.000 1.243 483 H CB 0.467 30.232 29.762 0.005 0.000 1.446 483 H HN 0.604 nan 8.280 nan 0.000 0.502 484 K N 4.015 124.221 120.400 -0.322 0.000 3.257 484 K HA -0.214 4.106 4.320 0.000 0.000 0.270 484 K C 0.898 177.411 176.600 -0.144 0.000 0.984 484 K CA 0.794 56.907 56.287 -0.291 0.000 0.739 484 K CB -1.560 30.663 32.500 -0.462 0.000 1.351 484 K HN 1.159 nan 8.250 nan 0.000 0.463 485 G N -0.229 108.523 108.800 -0.081 0.000 2.189 485 G HA2 -0.372 3.588 3.960 0.000 0.000 0.267 485 G HA3 -0.372 3.588 3.960 0.000 0.000 0.267 485 G C -0.088 174.791 174.900 -0.034 0.000 0.975 485 G CA 1.085 46.157 45.100 -0.048 0.000 0.644 485 G HN 0.380 nan 8.290 nan 0.000 0.537 486 K N 1.011 121.396 120.400 -0.026 0.000 2.270 486 K HA 0.496 4.816 4.320 0.000 0.000 0.255 486 K C -2.706 173.905 176.600 0.019 0.000 0.936 486 K CA -1.990 54.293 56.287 -0.006 0.000 0.809 486 K CB 2.963 35.461 32.500 -0.003 0.000 1.131 486 K HN 0.019 nan 8.250 nan 0.000 0.427 487 P HA 0.177 nan 4.420 nan 0.000 0.285 487 P C -0.798 176.501 177.300 -0.002 0.000 1.259 487 P CA -0.457 62.647 63.100 0.006 0.000 0.794 487 P CB 1.110 32.794 31.700 -0.026 0.000 0.940 488 V N 2.361 122.276 119.914 0.001 0.000 2.656 488 V HA 0.480 4.601 4.120 0.000 0.000 0.307 488 V C 0.176 176.144 176.094 -0.209 0.000 1.051 488 V CA -0.460 61.760 62.300 -0.133 0.000 0.893 488 V CB 1.959 33.699 31.823 -0.139 0.000 0.999 488 V HN 0.502 nan 8.190 nan 0.000 0.426 489 S N 3.129 118.598 115.700 -0.386 0.000 2.532 489 S HA 0.879 5.349 4.470 0.000 0.000 0.301 489 S C -1.087 173.099 174.600 -0.689 0.000 1.083 489 S CA -0.362 57.635 58.200 -0.338 0.000 1.025 489 S CB 1.343 64.497 63.200 -0.076 0.000 1.056 489 S HN 0.474 nan 8.310 nan 0.000 0.494 490 F N 1.008 120.901 119.950 -0.094 0.000 2.577 490 F HA 0.532 5.059 4.527 0.000 0.000 0.318 490 F C 0.218 175.966 175.800 -0.087 0.000 1.065 490 F CA -0.811 57.147 58.000 -0.070 0.000 0.929 490 F CB 1.556 40.525 39.000 -0.050 0.000 1.237 490 F HN 0.464 nan 8.300 nan 0.000 0.468 491 E N 3.024 123.296 120.200 0.121 0.000 2.191 491 E HA 0.614 4.964 4.350 0.000 0.000 0.263 491 E C -1.495 175.137 176.600 0.052 0.000 0.881 491 E CA -0.290 56.139 56.400 0.049 0.000 0.757 491 E CB 1.199 30.907 29.700 0.013 0.000 1.147 491 E HN 0.618 nan 8.360 nan 0.000 0.414 492 L N 2.541 123.784 121.223 0.034 0.000 2.464 492 L HA 0.390 4.730 4.340 0.000 0.000 0.264 492 L C 0.780 177.651 176.870 0.002 0.000 1.062 492 L CA -1.008 53.843 54.840 0.019 0.000 0.935 492 L CB 0.716 42.790 42.059 0.025 0.000 1.603 492 L HN 0.557 nan 8.230 nan 0.000 0.528 493 D N -0.195 120.206 120.400 0.000 0.000 2.234 493 D HA 0.012 4.652 4.640 0.000 0.000 0.205 493 D C 0.215 176.497 176.300 -0.030 0.000 0.962 493 D CA 1.246 55.240 54.000 -0.009 0.000 0.855 493 D CB 0.565 41.365 40.800 0.000 0.000 0.951 493 D HN 0.238 nan 8.370 nan 0.000 0.500 494 K N -0.411 119.967 120.400 -0.036 0.000 2.598 494 K HA 0.346 4.666 4.320 0.000 0.000 0.271 494 K C -2.085 174.449 176.600 -0.110 0.000 0.947 494 K CA -0.465 55.748 56.287 -0.123 0.000 0.854 494 K CB 2.097 34.480 32.500 -0.195 0.000 1.401 494 K HN -0.306 nan 8.250 nan 0.000 0.415 495 V N 3.904 123.705 119.914 -0.188 0.000 2.588 495 V HA 0.562 4.682 4.120 0.000 0.000 0.304 495 V C -1.147 174.797 176.094 -0.250 0.000 1.042 495 V CA -0.655 61.608 62.300 -0.061 0.000 0.877 495 V CB 1.349 33.231 31.823 0.098 0.000 0.996 495 V HN 0.592 nan 8.190 nan 0.000 0.425 496 F N 2.823 122.803 119.950 0.049 0.000 2.436 496 F HA 0.582 5.109 4.527 0.000 0.000 0.340 496 F C 0.884 176.678 175.800 -0.010 0.000 1.113 496 F CA -0.223 57.776 58.000 -0.001 0.000 1.022 496 F CB 2.078 41.095 39.000 0.028 0.000 1.128 496 F HN 0.569 nan 8.300 nan 0.000 0.466 497 S N 2.753 118.462 115.700 0.015 0.000 2.681 497 S HA 0.421 4.891 4.470 0.000 0.000 0.270 497 S C -2.103 172.536 174.600 0.065 0.000 1.209 497 S CA -1.282 56.863 58.200 -0.092 0.000 0.988 497 S CB 1.355 64.272 63.200 -0.472 0.000 1.006 497 S HN 0.363 nan 8.310 nan 0.000 0.558 498 P HA -0.040 nan 4.420 nan 0.000 0.226 498 P C 0.900 178.222 177.300 0.037 0.000 1.146 498 P CA 0.923 64.065 63.100 0.070 0.000 0.773 498 P CB -0.015 31.735 31.700 0.083 0.000 0.772 499 Q N -1.174 118.639 119.800 0.022 0.000 2.424 499 Q HA 0.175 4.515 4.340 0.000 0.000 0.204 499 Q C 0.922 176.949 176.000 0.045 0.000 0.933 499 Q CA 0.045 55.861 55.803 0.021 0.000 0.929 499 Q CB -0.405 28.332 28.738 -0.001 0.000 1.037 499 Q HN 0.144 nan 8.270 nan 0.000 0.511 500 A N 2.217 125.085 122.820 0.081 0.000 2.524 500 A HA 0.252 4.572 4.320 0.000 0.000 0.250 500 A C 0.680 178.297 177.584 0.055 0.000 1.078 500 A CA 0.066 52.173 52.037 0.118 0.000 0.761 500 A CB 0.087 19.225 19.000 0.230 0.000 1.012 500 A HN 0.285 nan 8.150 nan 0.000 0.500 501 S N 2.387 118.113 115.700 0.042 0.000 2.669 501 S HA 0.247 4.717 4.470 0.000 0.000 0.270 501 S C 0.859 175.458 174.600 -0.001 0.000 1.225 501 S CA -0.527 57.693 58.200 0.034 0.000 0.991 501 S CB 0.724 63.943 63.200 0.031 0.000 0.987 501 S HN 0.674 nan 8.310 nan 0.000 0.552 502 Q N 0.679 120.484 119.800 0.008 0.000 2.135 502 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 502 Q C 2.215 178.201 176.000 -0.024 0.000 0.981 502 Q CA 1.836 57.618 55.803 -0.036 0.000 0.856 502 Q CB -0.625 28.062 28.738 -0.085 0.000 0.902 502 Q HN 0.817 nan 8.270 nan 0.000 0.425 503 Q N 0.336 120.132 119.800 -0.006 0.000 2.124 503 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 503 Q C 1.606 177.648 176.000 0.070 0.000 0.977 503 Q CA 1.183 57.010 55.803 0.040 0.000 0.850 503 Q CB 0.043 28.797 28.738 0.026 0.000 0.901 503 Q HN 0.379 nan 8.270 nan 0.000 0.429 504 D N -0.029 120.388 120.400 0.028 0.000 2.097 504 D HA -0.124 4.516 4.640 0.000 0.000 0.195 504 D C 2.013 178.260 176.300 -0.089 0.000 0.989 504 D CA 0.980 55.009 54.000 0.049 0.000 0.827 504 D CB -0.170 40.694 40.800 0.107 0.000 0.966 504 D HN 0.056 nan 8.370 nan 0.000 0.456 505 V N 0.939 120.654 119.914 -0.332 0.000 2.343 505 V HA -0.229 3.891 4.120 0.000 0.000 0.247 505 V C 2.193 178.201 176.094 -0.143 0.000 1.051 505 V CA 1.122 63.099 62.300 -0.539 0.000 1.036 505 V CB -0.586 30.963 31.823 -0.456 0.000 0.654 505 V HN 0.061 nan 8.190 nan 0.000 0.451 506 F N 1.010 120.868 119.950 -0.153 0.000 2.250 506 F HA -0.181 4.346 4.527 0.000 0.000 0.301 506 F C 2.455 178.227 175.800 -0.045 0.000 1.077 506 F CA 1.320 59.267 58.000 -0.088 0.000 1.348 506 F CB -0.233 38.719 39.000 -0.079 0.000 1.040 506 F HN 0.162 nan 8.300 nan 0.000 0.509 507 Q N 0.328 120.109 119.800 -0.032 0.000 2.234 507 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 507 Q C 1.914 177.848 176.000 -0.109 0.000 0.980 507 Q CA 1.242 57.007 55.803 -0.063 0.000 0.869 507 Q CB -0.572 28.196 28.738 0.051 0.000 0.912 507 Q HN 0.472 nan 8.270 nan 0.000 0.436 508 E N -0.319 119.841 120.200 -0.067 0.000 2.427 508 E HA -0.022 4.328 4.350 0.000 0.000 0.196 508 E C 1.676 178.184 176.600 -0.154 0.000 1.028 508 E CA 0.321 56.697 56.400 -0.040 0.000 0.864 508 E CB 0.437 30.184 29.700 0.078 0.000 0.813 508 E HN 0.164 nan 8.360 nan 0.000 0.514 509 V N 0.914 120.623 119.914 -0.341 0.000 3.151 509 V HA -0.128 3.992 4.120 0.000 0.000 0.241 509 V C 2.455 178.208 176.094 -0.568 0.000 1.173 509 V CA 0.807 62.851 62.300 -0.426 0.000 1.154 509 V CB -0.085 31.456 31.823 -0.470 0.000 0.898 509 V HN 0.215 nan 8.190 nan 0.000 0.473 510 Q N 1.923 121.217 119.800 -0.843 0.000 2.152 510 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 510 Q C 2.023 177.851 176.000 -0.287 0.000 0.985 510 Q CA 2.389 57.807 55.803 -0.642 0.000 0.863 510 Q CB -0.538 27.919 28.738 -0.469 0.000 0.904 510 Q HN 0.524 nan 8.270 nan 0.000 0.422 511 A N 1.336 124.017 122.820 -0.232 0.000 2.014 511 A HA 0.036 4.356 4.320 0.000 0.000 0.218 511 A C 2.176 179.665 177.584 -0.157 0.000 1.163 511 A CA 0.695 52.636 52.037 -0.161 0.000 0.652 511 A CB -0.395 18.523 19.000 -0.137 0.000 0.808 511 A HN 0.375 nan 8.150 nan 0.000 0.449 512 L N -0.586 120.539 121.223 -0.164 0.000 2.027 512 L HA -0.139 4.201 4.340 0.000 0.000 0.206 512 L C 2.488 179.298 176.870 -0.100 0.000 1.074 512 L CA 1.122 55.885 54.840 -0.129 0.000 0.745 512 L CB -0.841 41.152 42.059 -0.110 0.000 0.898 512 L HN 0.223 nan 8.230 nan 0.000 0.433 513 V N 0.278 120.124 119.914 -0.113 0.000 2.343 513 V HA -0.278 3.842 4.120 0.000 0.000 0.247 513 V C 2.792 178.848 176.094 -0.064 0.000 1.051 513 V CA 2.415 64.672 62.300 -0.072 0.000 1.036 513 V CB -1.054 30.739 31.823 -0.049 0.000 0.654 513 V HN 0.679 nan 8.190 nan 0.000 0.451 514 T N -1.175 113.331 114.554 -0.080 0.000 2.962 514 T HA -0.157 4.193 4.350 0.000 0.000 0.270 514 T C 1.923 176.595 174.700 -0.047 0.000 1.088 514 T CA 1.530 63.586 62.100 -0.074 0.000 1.127 514 T CB -0.487 68.335 68.868 -0.078 0.000 0.883 514 T HN 0.621 nan 8.240 nan 0.000 0.493 515 S N 0.330 116.003 115.700 -0.045 0.000 2.453 515 S HA -0.069 4.401 4.470 0.000 0.000 0.231 515 S C 2.195 176.908 174.600 0.188 0.000 1.005 515 S CA 0.596 58.809 58.200 0.023 0.000 0.949 515 S CB -1.299 61.789 63.200 -0.188 0.000 0.774 515 S HN 0.663 nan 8.310 nan 0.000 0.510 516 C N 1.503 120.858 119.300 0.092 0.000 2.413 516 C HA 0.073 4.533 4.460 0.000 0.000 0.277 516 C C 2.525 177.559 174.990 0.073 0.000 1.265 516 C CA 0.526 59.599 59.018 0.091 0.000 1.752 516 C CB -1.511 26.248 27.740 0.033 0.000 1.998 516 C HN 0.631 nan 8.230 nan 0.000 0.489 517 I N 1.138 121.717 120.570 0.014 0.000 2.248 517 I HA -0.225 3.945 4.170 0.000 0.000 0.248 517 I C 1.617 177.760 176.117 0.043 0.000 1.107 517 I CA 1.576 62.859 61.300 -0.027 0.000 1.373 517 I CB -0.446 37.443 38.000 -0.186 0.000 1.055 517 I HN 0.373 nan 8.210 nan 0.000 0.418 518 D N 0.361 120.808 120.400 0.078 0.000 2.349 518 D HA 0.088 4.728 4.640 0.000 0.000 0.224 518 D C 1.584 177.900 176.300 0.027 0.000 1.029 518 D CA 0.997 55.052 54.000 0.092 0.000 0.879 518 D CB 0.471 41.397 40.800 0.210 0.000 0.906 518 D HN 0.489 nan 8.370 nan 0.000 0.528 519 G N 0.329 109.150 108.800 0.034 0.000 2.176 519 G HA2 -0.251 3.709 3.960 0.000 0.000 0.232 519 G HA3 -0.251 3.709 3.960 0.000 0.000 0.232 519 G C 0.138 174.937 174.900 -0.169 0.000 0.986 519 G CA -0.561 44.493 45.100 -0.076 0.000 0.643 519 G HN 0.231 nan 8.290 nan 0.000 0.522 520 F N 1.387 121.341 119.950 0.005 0.000 2.410 520 F HA 0.548 5.075 4.527 0.000 0.000 0.334 520 F C 0.843 176.641 175.800 -0.004 0.000 1.134 520 F CA -0.571 57.428 58.000 -0.001 0.000 1.227 520 F CB 0.678 39.674 39.000 -0.008 0.000 1.194 520 F HN -0.068 nan 8.300 nan 0.000 0.571 521 N N 0.607 119.411 118.700 0.172 0.000 2.466 521 N HA 0.660 5.400 4.740 0.000 0.000 0.294 521 N C -1.272 174.291 175.510 0.087 0.000 1.129 521 N CA -0.456 52.649 53.050 0.092 0.000 0.931 521 N CB 2.061 40.577 38.487 0.048 0.000 1.193 521 N HN 0.206 nan 8.380 nan 0.000 0.500 522 V N 0.435 120.373 119.914 0.039 0.000 2.808 522 V HA 0.424 4.544 4.120 0.000 0.000 0.308 522 V C -0.701 175.370 176.094 -0.039 0.000 1.099 522 V CA -0.724 61.582 62.300 0.009 0.000 0.920 522 V CB 1.979 33.797 31.823 -0.009 0.000 1.014 522 V HN 0.722 nan 8.190 nan 0.000 0.425 523 C N 5.372 124.634 119.300 -0.063 0.000 2.408 523 C HA 0.732 5.192 4.460 0.000 0.000 0.321 523 C C -0.146 174.679 174.990 -0.275 0.000 1.245 523 C CA -0.652 58.224 59.018 -0.238 0.000 1.523 523 C CB 0.681 28.265 27.740 -0.261 0.000 2.178 523 C HN 0.732 nan 8.230 nan 0.000 0.488 524 I N 2.979 123.324 120.570 -0.375 0.000 2.418 524 I HA 0.455 4.626 4.170 0.000 0.000 0.287 524 I C -0.904 175.003 176.117 -0.350 0.000 1.008 524 I CA -0.098 61.069 61.300 -0.223 0.000 1.104 524 I CB 0.980 38.931 38.000 -0.082 0.000 1.264 524 I HN 0.458 nan 8.210 nan 0.000 0.438 525 F N 4.403 124.402 119.950 0.082 0.000 2.450 525 F HA 0.712 5.240 4.527 0.000 0.000 0.332 525 F C 0.466 176.338 175.800 0.120 0.000 1.093 525 F CA -0.728 57.332 58.000 0.100 0.000 1.003 525 F CB 1.778 40.852 39.000 0.124 0.000 1.151 525 F HN 0.388 nan 8.300 nan 0.000 0.474 526 A N 3.560 126.558 122.820 0.296 0.000 2.271 526 A HA 0.605 4.925 4.320 0.000 0.000 0.317 526 A C -1.843 175.889 177.584 0.246 0.000 1.245 526 A CA -0.525 51.654 52.037 0.236 0.000 0.857 526 A CB 0.268 19.363 19.000 0.159 0.000 1.175 526 A HN 0.787 nan 8.150 nan 0.000 0.512 527 Y N 1.873 122.232 120.300 0.098 0.000 2.485 527 Y HA 0.651 5.201 4.550 0.000 0.000 0.345 527 Y C 0.381 176.280 175.900 -0.002 0.000 0.998 527 Y CA 0.678 58.784 58.100 0.011 0.000 1.059 527 Y CB 2.031 40.471 38.460 -0.033 0.000 1.234 527 Y HN 1.407 nan 8.280 nan 0.000 0.461 528 G N 3.714 112.235 108.800 -0.465 0.000 2.351 528 G HA2 0.088 4.048 3.960 0.000 0.000 0.353 528 G HA3 0.088 4.048 3.960 0.000 0.000 0.353 528 G C -1.821 172.952 174.900 -0.212 0.000 1.358 528 G CA -0.753 44.224 45.100 -0.205 0.000 0.995 528 G HN 0.902 nan 8.290 nan 0.000 0.611 529 Q N -0.306 119.435 119.800 -0.099 0.000 2.421 529 Q HA 0.519 4.859 4.340 0.000 0.000 0.255 529 Q C 0.138 176.107 176.000 -0.051 0.000 1.013 529 Q CA 0.332 56.091 55.803 -0.073 0.000 0.895 529 Q CB 0.378 29.101 28.738 -0.025 0.000 1.271 529 Q HN 0.480 nan 8.270 nan 0.000 0.460 530 T N 1.728 116.256 114.554 -0.043 0.000 2.934 530 T HA 0.292 4.642 4.350 0.000 0.000 0.306 530 T C 1.122 175.814 174.700 -0.014 0.000 1.042 530 T CA 0.894 62.980 62.100 -0.024 0.000 1.145 530 T CB 0.198 69.050 68.868 -0.026 0.000 0.982 530 T HN 0.995 nan 8.240 nan 0.000 0.544 531 G N 1.923 110.721 108.800 -0.004 0.000 2.217 531 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 531 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 531 G C 1.026 175.927 174.900 0.001 0.000 0.990 531 G CA 0.179 45.278 45.100 -0.002 0.000 0.627 531 G HN 1.060 nan 8.290 nan 0.000 0.522 532 A N 0.083 122.907 122.820 0.007 0.000 2.169 532 A HA 0.555 4.876 4.320 0.000 0.000 0.212 532 A C 2.383 179.986 177.584 0.032 0.000 1.153 532 A CA 2.085 54.132 52.037 0.016 0.000 0.756 532 A CB -0.357 18.656 19.000 0.021 0.000 0.813 532 A HN 2.483 nan 8.150 nan 0.000 0.471 533 G N -0.711 108.116 108.800 0.045 0.000 2.151 533 G HA2 -0.180 3.780 3.960 0.000 0.000 0.156 533 G HA3 -0.180 3.780 3.960 0.000 0.000 0.156 533 G C 0.687 175.666 174.900 0.133 0.000 1.017 533 G CA 0.418 45.569 45.100 0.085 0.000 0.686 533 G HN 0.436 nan 8.290 nan 0.000 0.503 534 K N -0.318 120.144 120.400 0.103 0.000 2.002 534 K HA -0.053 4.267 4.320 0.000 0.000 0.209 534 K C 2.569 179.239 176.600 0.116 0.000 1.048 534 K CA 1.932 58.284 56.287 0.107 0.000 0.930 534 K CB -0.289 32.260 32.500 0.083 0.000 0.714 534 K HN 0.304 nan 8.250 nan 0.000 0.438 535 T N 0.508 115.131 114.554 0.115 0.000 2.777 535 T HA -0.178 4.172 4.350 0.000 0.000 0.266 535 T C 1.607 176.369 174.700 0.105 0.000 1.040 535 T CA 1.149 63.314 62.100 0.109 0.000 1.141 535 T CB -0.419 68.512 68.868 0.106 0.000 0.868 535 T HN 0.256 nan 8.240 nan 0.000 0.444 536 Y N 1.988 122.302 120.300 0.024 0.000 2.165 536 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 536 Y C 2.647 178.548 175.900 0.002 0.000 1.155 536 Y CA 1.725 59.830 58.100 0.008 0.000 1.164 536 Y CB -0.663 37.800 38.460 0.004 0.000 0.978 536 Y HN 0.112 nan 8.280 nan 0.000 0.513 537 T N 0.552 115.199 114.554 0.155 0.000 2.746 537 T HA -0.172 4.178 4.350 0.000 0.000 0.267 537 T C 1.792 176.483 174.700 -0.016 0.000 1.039 537 T CA 1.739 63.878 62.100 0.064 0.000 1.142 537 T CB -0.144 68.789 68.868 0.107 0.000 0.866 537 T HN 0.263 nan 8.240 nan 0.000 0.444 538 M N 0.635 120.245 119.600 0.015 0.000 2.216 538 M HA 0.148 4.628 4.480 0.000 0.000 0.264 538 M C 2.080 178.367 176.300 -0.022 0.000 1.080 538 M CA 1.431 56.743 55.300 0.021 0.000 1.153 538 M CB -0.861 31.780 32.600 0.069 0.000 1.356 538 M HN 0.276 nan 8.290 nan 0.000 0.432 539 E N -0.402 119.777 120.200 -0.035 0.000 2.201 539 E HA 0.258 4.609 4.350 0.000 0.000 0.193 539 E C 1.081 177.552 176.600 -0.216 0.000 0.957 539 E CA 0.374 56.718 56.400 -0.092 0.000 0.858 539 E CB 0.356 30.067 29.700 0.018 0.000 0.816 539 E HN 0.524 nan 8.360 nan 0.000 0.475 540 G N 1.201 109.823 108.800 -0.297 0.000 2.569 540 G HA2 -0.302 3.658 3.960 0.000 0.000 0.259 540 G HA3 -0.302 3.658 3.960 0.000 0.000 0.259 540 G C 0.182 174.886 174.900 -0.327 0.000 1.263 540 G CA 0.150 44.932 45.100 -0.529 0.000 0.928 540 G HN 0.376 nan 8.290 nan 0.000 0.572 541 T N -3.596 110.784 114.554 -0.289 0.000 2.888 541 T HA 0.850 5.200 4.350 0.000 0.000 0.288 541 T C 1.564 176.185 174.700 -0.131 0.000 1.063 541 T CA 0.646 62.662 62.100 -0.141 0.000 1.010 541 T CB 1.451 70.290 68.868 -0.048 0.000 1.214 541 T HN 2.240 nan 8.240 nan 0.000 0.533 542 A N 0.238 123.004 122.820 -0.090 0.000 1.892 542 A HA -0.126 4.194 4.320 0.000 0.000 0.218 542 A C 2.176 179.716 177.584 -0.073 0.000 1.188 542 A CA 2.265 54.254 52.037 -0.080 0.000 0.631 542 A CB -1.302 17.665 19.000 -0.055 0.000 0.822 542 A HN 1.005 nan 8.150 nan 0.000 0.447 543 E N -0.631 119.538 120.200 -0.052 0.000 2.106 543 E HA -0.117 4.233 4.350 0.000 0.000 0.192 543 E C -0.233 176.336 176.600 -0.052 0.000 0.984 543 E CA 0.844 57.222 56.400 -0.037 0.000 0.806 543 E CB 0.041 29.736 29.700 -0.009 0.000 0.750 543 E HN 0.524 nan 8.360 nan 0.000 0.458 544 N N 1.170 119.822 118.700 -0.081 0.000 2.790 544 N HA 0.232 4.972 4.740 0.000 0.000 0.256 544 N C -2.783 172.585 175.510 -0.237 0.000 1.409 544 N CA -1.222 51.756 53.050 -0.119 0.000 0.799 544 N CB 1.703 40.163 38.487 -0.045 0.000 1.170 544 N HN -0.002 nan 8.380 nan 0.000 0.507 545 P HA 0.046 nan 4.420 nan 0.000 0.267 545 P C 0.658 177.787 177.300 -0.285 0.000 1.200 545 P CA 0.163 63.111 63.100 -0.253 0.000 0.772 545 P CB 0.925 32.489 31.700 -0.227 0.000 0.855 546 G N 1.309 109.936 108.800 -0.288 0.000 2.641 546 G HA2 0.263 4.223 3.960 0.000 0.000 0.239 546 G HA3 0.263 4.223 3.960 0.000 0.000 0.239 546 G C 1.027 175.818 174.900 -0.181 0.000 1.402 546 G CA -0.735 44.223 45.100 -0.236 0.000 1.046 546 G HN 0.383 nan 8.290 nan 0.000 0.565 547 I N 0.285 120.813 120.570 -0.069 0.000 2.226 547 I HA -0.191 3.979 4.170 0.000 0.000 0.245 547 I C 2.491 178.607 176.117 -0.003 0.000 1.100 547 I CA 0.890 62.218 61.300 0.048 0.000 1.374 547 I CB -0.199 37.868 38.000 0.113 0.000 1.057 547 I HN 0.296 nan 8.210 nan 0.000 0.413 548 N N 0.778 119.461 118.700 -0.029 0.000 2.025 548 N HA -0.274 4.466 4.740 0.000 0.000 0.194 548 N C 1.793 177.249 175.510 -0.091 0.000 1.044 548 N CA 1.437 54.482 53.050 -0.008 0.000 0.851 548 N CB -0.564 37.955 38.487 0.054 0.000 1.036 548 N HN 0.434 nan 8.380 nan 0.000 0.422 549 Q N 0.615 120.297 119.800 -0.197 0.000 2.124 549 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 549 Q C 1.863 177.716 176.000 -0.246 0.000 0.977 549 Q CA 1.126 56.798 55.803 -0.218 0.000 0.850 549 Q CB 0.118 28.702 28.738 -0.257 0.000 0.901 549 Q HN 0.322 nan 8.270 nan 0.000 0.429 550 R N -0.410 119.860 120.500 -0.384 0.000 2.115 550 R HA -0.036 4.304 4.340 0.000 0.000 0.226 550 R C 2.261 178.264 176.300 -0.495 0.000 1.100 550 R CA 0.911 56.606 56.100 -0.674 0.000 0.980 550 R CB -0.209 29.235 30.300 -1.425 0.000 0.875 550 R HN 0.238 nan 8.270 nan 0.000 0.445 551 A N 1.182 123.914 122.820 -0.147 0.000 1.898 551 A HA -0.103 4.217 4.320 0.000 0.000 0.216 551 A C 2.125 179.655 177.584 -0.091 0.000 1.181 551 A CA 1.049 53.159 52.037 0.121 0.000 0.620 551 A CB -0.421 18.664 19.000 0.142 0.000 0.819 551 A HN 0.156 nan 8.150 nan 0.000 0.442 552 L N -0.925 120.183 121.223 -0.191 0.000 2.056 552 L HA -0.221 4.119 4.340 0.000 0.000 0.207 552 L C 2.880 179.398 176.870 -0.586 0.000 1.078 552 L CA 1.761 56.335 54.840 -0.443 0.000 0.749 552 L CB -0.429 41.461 42.059 -0.281 0.000 0.901 552 L HN 0.573 nan 8.230 nan 0.000 0.433 553 Q N -0.027 119.639 119.800 -0.223 0.000 2.096 553 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 553 Q C 2.265 178.229 176.000 -0.060 0.000 0.982 553 Q CA 1.898 57.675 55.803 -0.043 0.000 0.850 553 Q CB -0.135 28.563 28.738 -0.068 0.000 0.901 553 Q HN 0.386 nan 8.270 nan 0.000 0.422 554 L N 0.386 121.557 121.223 -0.086 0.000 2.056 554 L HA -0.132 4.208 4.340 0.000 0.000 0.207 554 L C 1.990 178.810 176.870 -0.083 0.000 1.078 554 L CA 1.483 56.311 54.840 -0.021 0.000 0.749 554 L CB -0.393 41.733 42.059 0.111 0.000 0.901 554 L HN 0.291 nan 8.230 nan 0.000 0.433 555 L N -1.582 119.519 121.223 -0.202 0.000 2.017 555 L HA -0.220 4.120 4.340 0.000 0.000 0.208 555 L C 2.425 179.189 176.870 -0.176 0.000 1.073 555 L CA 1.239 55.929 54.840 -0.250 0.000 0.745 555 L CB -0.701 41.146 42.059 -0.353 0.000 0.894 555 L HN 0.193 nan 8.230 nan 0.000 0.432 556 F N 0.189 120.115 119.950 -0.040 0.000 2.134 556 F HA -0.232 4.295 4.527 0.000 0.000 0.299 556 F C 2.995 178.766 175.800 -0.049 0.000 1.097 556 F CA 1.333 59.310 58.000 -0.038 0.000 1.264 556 F CB -1.411 37.578 39.000 -0.018 0.000 1.001 556 F HN 0.189 nan 8.300 nan 0.000 0.479 557 S N -0.533 115.239 115.700 0.120 0.000 2.406 557 S HA -0.122 4.349 4.470 0.000 0.000 0.228 557 S C 1.826 176.424 174.600 -0.004 0.000 1.020 557 S CA 0.983 59.214 58.200 0.052 0.000 0.965 557 S CB -0.371 62.850 63.200 0.035 0.000 0.798 557 S HN 0.327 nan 8.310 nan 0.000 0.488 558 E N 1.215 121.386 120.200 -0.048 0.000 2.072 558 E HA -0.003 4.348 4.350 0.000 0.000 0.191 558 E C 2.346 178.846 176.600 -0.167 0.000 0.985 558 E CA 0.957 57.294 56.400 -0.106 0.000 0.801 558 E CB -0.648 28.967 29.700 -0.142 0.000 0.750 558 E HN 0.448 nan 8.360 nan 0.000 0.452 559 V N 1.495 121.289 119.914 -0.200 0.000 2.392 559 V HA -0.266 3.854 4.120 0.000 0.000 0.249 559 V C 2.582 178.638 176.094 -0.064 0.000 1.059 559 V CA 1.982 64.121 62.300 -0.267 0.000 1.051 559 V CB -0.472 31.241 31.823 -0.183 0.000 0.658 559 V HN 0.293 nan 8.190 nan 0.000 0.455 560 Q N -0.405 119.394 119.800 -0.003 0.000 2.364 560 Q HA -0.193 4.147 4.340 0.000 0.000 0.207 560 Q C 1.929 177.943 176.000 0.023 0.000 0.970 560 Q CA 1.291 57.112 55.803 0.031 0.000 0.888 560 Q CB 0.027 28.786 28.738 0.036 0.000 0.951 560 Q HN 0.703 nan 8.270 nan 0.000 0.469 561 E N -0.204 119.992 120.200 -0.007 0.000 2.478 561 E HA 0.001 4.351 4.350 0.000 0.000 0.194 561 E C -0.200 176.404 176.600 0.007 0.000 1.045 561 E CA -0.010 56.389 56.400 -0.002 0.000 0.868 561 E CB 0.453 30.141 29.700 -0.021 0.000 0.885 561 E HN 0.106 nan 8.360 nan 0.000 0.505 562 K N 0.962 121.367 120.400 0.010 0.000 2.168 562 K HA 0.281 4.601 4.320 0.000 0.000 0.258 562 K C 0.055 176.746 176.600 0.151 0.000 1.010 562 K CA -0.222 56.094 56.287 0.047 0.000 0.929 562 K CB 0.758 33.290 32.500 0.053 0.000 0.998 562 K HN -0.030 nan 8.250 nan 0.000 0.479 563 A N 1.107 124.059 122.820 0.221 0.000 2.520 563 A HA -0.006 4.314 4.320 0.000 0.000 0.235 563 A C 1.391 179.130 177.584 0.258 0.000 1.065 563 A CA 0.592 52.771 52.037 0.237 0.000 0.764 563 A CB -0.050 19.117 19.000 0.278 0.000 1.002 563 A HN 0.770 nan 8.150 nan 0.000 0.502 564 S N 0.619 116.416 115.700 0.161 0.000 2.469 564 S HA -0.141 4.329 4.470 0.000 0.000 0.238 564 S C 0.862 175.526 174.600 0.107 0.000 0.998 564 S CA 1.518 59.795 58.200 0.128 0.000 0.957 564 S CB -0.295 62.953 63.200 0.079 0.000 0.764 564 S HN 0.702 nan 8.310 nan 0.000 0.514 565 D N 0.674 121.128 120.400 0.089 0.000 2.219 565 D HA 0.042 4.682 4.640 0.000 0.000 0.205 565 D C -0.143 176.103 176.300 -0.089 0.000 0.970 565 D CA 0.527 54.510 54.000 -0.028 0.000 0.851 565 D CB -0.139 40.600 40.800 -0.103 0.000 0.943 565 D HN 0.575 nan 8.370 nan 0.000 0.488 566 W N 1.261 122.577 121.300 0.025 0.000 2.272 566 W HA 0.296 4.956 4.660 0.000 0.000 0.318 566 W C 0.593 177.115 176.519 0.005 0.000 1.255 566 W CA -0.516 56.825 57.345 -0.006 0.000 1.200 566 W CB 0.739 30.262 29.460 0.106 0.000 1.170 566 W HN -0.271 nan 8.180 nan 0.000 0.549 567 E N 2.696 122.980 120.200 0.139 0.000 2.199 567 E HA 0.338 4.688 4.350 0.000 0.000 0.265 567 E C -1.747 174.872 176.600 0.033 0.000 0.882 567 E CA -0.715 55.756 56.400 0.118 0.000 0.759 567 E CB 0.928 30.650 29.700 0.037 0.000 1.148 567 E HN 0.393 nan 8.360 nan 0.000 0.412 568 Y N 1.662 122.067 120.300 0.174 0.000 2.409 568 Y HA 0.441 4.991 4.550 0.000 0.000 0.339 568 Y C -0.108 175.863 175.900 0.119 0.000 1.033 568 Y CA -0.569 57.621 58.100 0.151 0.000 1.094 568 Y CB 2.557 41.094 38.460 0.128 0.000 1.210 568 Y HN 0.350 nan 8.280 nan 0.000 0.456 569 T N 4.681 119.388 114.554 0.254 0.000 2.841 569 T HA 0.576 4.926 4.350 0.000 0.000 0.285 569 T C -0.687 174.134 174.700 0.202 0.000 0.991 569 T CA -0.538 61.675 62.100 0.189 0.000 0.966 569 T CB 0.602 69.540 68.868 0.117 0.000 0.962 569 T HN 0.349 nan 8.240 nan 0.000 0.438 570 I N 3.713 124.410 120.570 0.212 0.000 2.362 570 I HA 0.447 4.617 4.170 0.000 0.000 0.289 570 I C 0.444 176.674 176.117 0.189 0.000 0.994 570 I CA -0.627 60.797 61.300 0.206 0.000 1.158 570 I CB 1.739 39.902 38.000 0.272 0.000 1.315 570 I HN 0.668 nan 8.210 nan 0.000 0.451 571 T N 3.539 118.183 114.554 0.149 0.000 2.887 571 T HA 0.768 5.118 4.350 0.000 0.000 0.288 571 T C -0.433 174.352 174.700 0.141 0.000 1.021 571 T CA -0.786 61.404 62.100 0.150 0.000 1.000 571 T CB 1.909 70.847 68.868 0.117 0.000 1.034 571 T HN 0.351 nan 8.240 nan 0.000 0.467 572 V N -0.344 119.673 119.914 0.173 0.000 2.628 572 V HA 0.928 5.048 4.120 0.000 0.000 0.306 572 V C -0.413 175.782 176.094 0.169 0.000 1.045 572 V CA -0.649 61.729 62.300 0.130 0.000 0.905 572 V CB 1.565 33.440 31.823 0.088 0.000 0.997 572 V HN 1.076 nan 8.190 nan 0.000 0.436 573 S N 1.925 117.685 115.700 0.100 0.000 2.599 573 S HA 0.966 5.436 4.470 0.000 0.000 0.287 573 S C -0.346 174.257 174.600 0.005 0.000 1.105 573 S CA -0.244 58.019 58.200 0.105 0.000 0.899 573 S CB 1.839 65.099 63.200 0.101 0.000 1.100 573 S HN 1.671 nan 8.310 nan 0.000 0.482 574 A N 0.917 123.728 122.820 -0.016 0.000 2.381 574 A HA 0.866 5.186 4.320 0.000 0.000 0.299 574 A C -0.727 176.839 177.584 -0.030 0.000 1.049 574 A CA -0.614 51.376 52.037 -0.078 0.000 0.715 574 A CB 1.062 19.939 19.000 -0.205 0.000 1.222 574 A HN 1.106 nan 8.150 nan 0.000 0.428 575 A N 1.637 124.451 122.820 -0.010 0.000 2.413 575 A HA 0.813 5.133 4.320 0.000 0.000 0.307 575 A C -0.542 177.060 177.584 0.028 0.000 1.087 575 A CA -0.494 51.553 52.037 0.016 0.000 0.750 575 A CB 1.245 20.268 19.000 0.038 0.000 1.296 575 A HN 0.837 nan 8.150 nan 0.000 0.423 576 E N 1.552 121.774 120.200 0.036 0.000 2.171 576 E HA 0.583 4.933 4.350 0.000 0.000 0.271 576 E C -1.485 175.167 176.600 0.087 0.000 0.916 576 E CA -0.457 55.977 56.400 0.057 0.000 0.774 576 E CB 1.009 30.724 29.700 0.025 0.000 1.128 576 E HN 0.561 nan 8.360 nan 0.000 0.403 577 I N 5.080 125.723 120.570 0.122 0.000 2.354 577 I HA 0.221 4.391 4.170 0.000 0.000 0.286 577 I C -1.154 174.996 176.117 0.055 0.000 1.007 577 I CA -0.808 60.559 61.300 0.111 0.000 1.167 577 I CB 0.784 38.899 38.000 0.192 0.000 1.320 577 I HN 0.498 nan 8.210 nan 0.000 0.458 578 Y N 6.983 127.230 120.300 -0.088 0.000 2.326 578 Y HA 0.336 4.886 4.550 0.000 0.000 0.331 578 Y C 0.300 176.092 175.900 -0.181 0.000 0.962 578 Y CA -0.915 57.105 58.100 -0.133 0.000 1.167 578 Y CB 0.857 39.261 38.460 -0.094 0.000 1.148 578 Y HN 0.594 nan 8.280 nan 0.000 0.463 579 N N 5.150 123.328 118.700 -0.870 0.000 2.699 579 N HA -0.231 4.509 4.740 0.000 0.000 0.256 579 N C -0.354 174.715 175.510 -0.735 0.000 0.993 579 N CA 1.628 54.056 53.050 -1.036 0.000 0.759 579 N CB -0.708 37.114 38.487 -1.109 0.000 0.906 579 N HN 0.801 nan 8.380 nan 0.000 0.541 580 E N -4.251 115.725 120.200 -0.375 0.000 3.286 580 E HA -0.210 4.140 4.350 0.000 0.000 0.292 580 E C -0.509 176.037 176.600 -0.091 0.000 0.928 580 E CA 0.926 57.230 56.400 -0.161 0.000 0.982 580 E CB -1.642 27.985 29.700 -0.122 0.000 1.500 580 E HN 0.394 nan 8.360 nan 0.000 0.441 581 V N 1.260 121.125 119.914 -0.080 0.000 2.483 581 V HA 0.463 4.583 4.120 0.000 0.000 0.295 581 V C 0.223 176.337 176.094 0.033 0.000 1.035 581 V CA -0.852 61.442 62.300 -0.010 0.000 0.896 581 V CB 1.784 33.612 31.823 0.008 0.000 0.986 581 V HN 0.164 nan 8.190 nan 0.000 0.447 582 L N 6.610 127.856 121.223 0.037 0.000 2.272 582 L HA 0.661 5.001 4.340 0.000 0.000 0.289 582 L C -0.085 176.809 176.870 0.039 0.000 1.032 582 L CA 0.303 55.172 54.840 0.048 0.000 0.810 582 L CB 0.727 42.816 42.059 0.050 0.000 1.205 582 L HN 0.639 nan 8.230 nan 0.000 0.422 583 R N 2.512 123.035 120.500 0.039 0.000 2.837 583 R HA 0.376 4.716 4.340 0.000 0.000 0.271 583 R C -1.424 174.892 176.300 0.025 0.000 0.993 583 R CA -1.086 55.031 56.100 0.028 0.000 0.931 583 R CB 1.624 31.936 30.300 0.019 0.000 1.206 583 R HN 0.505 nan 8.270 nan 0.000 0.474 584 D N 2.027 122.444 120.400 0.028 0.000 2.339 584 D HA 0.095 4.736 4.640 0.000 0.000 0.241 584 D C 0.916 177.222 176.300 0.010 0.000 1.183 584 D CA -0.044 53.977 54.000 0.036 0.000 0.859 584 D CB 1.034 41.873 40.800 0.065 0.000 1.067 584 D HN 0.448 nan 8.370 nan 0.000 0.484 585 L N 3.260 124.469 121.223 -0.024 0.000 2.275 585 L HA -0.074 4.266 4.340 0.000 0.000 0.215 585 L C 1.761 178.551 176.870 -0.133 0.000 1.119 585 L CA 0.702 55.487 54.840 -0.092 0.000 0.790 585 L CB -0.009 41.971 42.059 -0.130 0.000 0.919 585 L HN 0.479 nan 8.230 nan 0.000 0.443 586 L N -0.981 120.226 121.223 -0.026 0.000 2.667 586 L HA 0.251 4.591 4.340 0.000 0.000 0.232 586 L C 1.202 178.262 176.870 0.316 0.000 1.138 586 L CA -0.473 54.436 54.840 0.115 0.000 0.921 586 L CB -0.287 41.892 42.059 0.200 0.000 1.180 586 L HN 0.093 nan 8.230 nan 0.000 0.487 587 G N 0.455 109.357 108.800 0.169 0.000 2.572 587 G HA2 0.215 4.175 3.960 0.000 0.000 0.261 587 G HA3 0.215 4.175 3.960 0.000 0.000 0.261 587 G C -0.420 174.577 174.900 0.162 0.000 1.197 587 G CA -0.347 44.853 45.100 0.167 0.000 0.870 587 G HN -0.034 nan 8.290 nan 0.000 0.548 588 K N 0.558 121.047 120.400 0.148 0.000 2.368 588 K HA 0.136 4.456 4.320 0.000 0.000 0.282 588 K C 0.943 177.602 176.600 0.099 0.000 1.035 588 K CA -0.225 56.144 56.287 0.136 0.000 0.973 588 K CB 0.335 32.899 32.500 0.108 0.000 0.957 588 K HN 0.660 nan 8.250 nan 0.000 0.474 589 E N 5.200 125.465 120.200 0.109 0.000 2.413 589 E HA 0.134 4.484 4.350 0.000 0.000 0.263 589 E C -2.067 174.590 176.600 0.095 0.000 1.015 589 E CA -1.808 54.659 56.400 0.111 0.000 0.916 589 E CB 0.028 29.827 29.700 0.165 0.000 0.947 589 E HN 0.384 nan 8.360 nan 0.000 0.440 590 P HA 0.082 nan 4.420 nan 0.000 0.287 590 P C -1.165 176.159 177.300 0.039 0.000 1.281 590 P CA -0.427 62.709 63.100 0.061 0.000 0.781 590 P CB 0.892 32.615 31.700 0.039 0.000 0.903 591 Q N 1.714 121.535 119.800 0.036 0.000 2.293 591 Q HA 0.150 4.490 4.340 0.000 0.000 0.263 591 Q C 0.257 176.271 176.000 0.023 0.000 1.002 591 Q CA 0.330 56.151 55.803 0.030 0.000 0.910 591 Q CB 0.267 29.018 28.738 0.022 0.000 1.185 591 Q HN 0.402 nan 8.270 nan 0.000 0.401 592 E N 1.901 122.115 120.200 0.022 0.000 2.408 592 E HA 0.029 4.379 4.350 0.000 0.000 0.259 592 E C -0.490 176.120 176.600 0.018 0.000 1.110 592 E CA -0.158 56.252 56.400 0.017 0.000 0.929 592 E CB 0.625 30.334 29.700 0.015 0.000 0.971 592 E HN 0.294 nan 8.360 nan 0.000 0.438 593 K N 1.970 122.379 120.400 0.015 0.000 2.379 593 K HA 0.156 4.476 4.320 0.000 0.000 0.284 593 K C -0.334 176.272 176.600 0.011 0.000 1.044 593 K CA 0.006 56.302 56.287 0.015 0.000 0.974 593 K CB 0.352 32.859 32.500 0.012 0.000 0.962 593 K HN 0.263 nan 8.250 nan 0.000 0.474 594 L N 2.631 123.862 121.223 0.013 0.000 2.343 594 L HA 0.292 4.632 4.340 0.000 0.000 0.275 594 L C 0.485 177.353 176.870 -0.003 0.000 1.056 594 L CA -0.560 54.283 54.840 0.005 0.000 0.804 594 L CB 1.128 43.194 42.059 0.011 0.000 1.203 594 L HN 0.560 nan 8.230 nan 0.000 0.440 595 E N 1.993 122.178 120.200 -0.025 0.000 2.222 595 E HA 0.511 4.861 4.350 0.000 0.000 0.272 595 E C -1.049 175.511 176.600 -0.065 0.000 0.982 595 E CA -0.715 55.664 56.400 -0.036 0.000 0.842 595 E CB 2.394 32.063 29.700 -0.052 0.000 1.144 595 E HN 0.384 nan 8.360 nan 0.000 0.397 596 I N 2.862 123.418 120.570 -0.024 0.000 2.355 596 I HA 0.328 4.498 4.170 0.000 0.000 0.288 596 I C 0.085 176.177 176.117 -0.041 0.000 0.999 596 I CA -0.365 60.921 61.300 -0.023 0.000 1.163 596 I CB 0.921 39.006 38.000 0.141 0.000 1.316 596 I HN 0.209 nan 8.210 nan 0.000 0.454 597 R N 5.609 125.964 120.500 -0.241 0.000 2.778 597 R HA 0.652 4.992 4.340 0.000 0.000 0.277 597 R C -0.957 175.322 176.300 -0.036 0.000 0.977 597 R CA -1.143 54.840 56.100 -0.195 0.000 0.950 597 R CB 2.349 32.414 30.300 -0.393 0.000 1.165 597 R HN 0.474 nan 8.270 nan 0.000 0.474 598 L N 1.430 122.711 121.223 0.096 0.000 2.380 598 L HA 0.198 4.538 4.340 0.000 0.000 0.273 598 L C 0.090 177.121 176.870 0.269 0.000 1.138 598 L CA -0.550 54.381 54.840 0.152 0.000 0.832 598 L CB 0.928 43.053 42.059 0.111 0.000 1.124 598 L HN 0.607 nan 8.230 nan 0.000 0.454 599 C N 4.673 124.111 119.300 0.230 0.000 2.634 599 C HA 0.062 4.522 4.460 0.000 0.000 0.418 599 C C -0.476 174.552 174.990 0.062 0.000 1.373 599 C CA -0.801 58.288 59.018 0.117 0.000 1.756 599 C CB -0.106 27.643 27.740 0.014 0.000 2.589 599 C HN 0.643 nan 8.230 nan 0.000 0.602 600 P HA -0.041 nan 4.420 nan 0.000 0.242 600 P C 0.739 178.038 177.300 -0.001 0.000 1.197 600 P CA 1.071 64.184 63.100 0.021 0.000 0.765 600 P CB -0.036 31.670 31.700 0.010 0.000 0.936 601 D N -0.619 119.770 120.400 -0.018 0.000 2.363 601 D HA 0.003 4.643 4.640 0.000 0.000 0.226 601 D C 1.480 177.776 176.300 -0.007 0.000 1.020 601 D CA 0.774 54.763 54.000 -0.019 0.000 0.892 601 D CB -0.953 39.827 40.800 -0.033 0.000 0.900 601 D HN 0.229 nan 8.370 nan 0.000 0.531 602 G N 0.559 109.362 108.800 0.005 0.000 2.159 602 G HA2 -0.376 3.584 3.960 0.000 0.000 0.256 602 G HA3 -0.376 3.584 3.960 0.000 0.000 0.256 602 G C 1.125 176.028 174.900 0.005 0.000 0.977 602 G CA 0.956 46.062 45.100 0.009 0.000 0.652 602 G HN 0.644 nan 8.290 nan 0.000 0.531 603 S N -0.328 115.370 115.700 -0.002 0.000 2.474 603 S HA 0.297 4.767 4.470 0.000 0.000 0.235 603 S C 2.514 177.111 174.600 -0.006 0.000 0.997 603 S CA 1.541 59.736 58.200 -0.008 0.000 0.949 603 S CB -0.286 62.904 63.200 -0.018 0.000 0.766 603 S HN 2.410 nan 8.310 nan 0.000 0.517 604 G N 0.503 109.306 108.800 0.005 0.000 2.168 604 G HA2 -0.274 3.686 3.960 0.000 0.000 0.263 604 G HA3 -0.274 3.686 3.960 0.000 0.000 0.263 604 G C -0.076 174.814 174.900 -0.017 0.000 0.977 604 G CA 0.420 45.522 45.100 0.004 0.000 0.659 604 G HN 0.637 nan 8.290 nan 0.000 0.533 605 Q N -0.692 119.100 119.800 -0.012 0.000 2.317 605 Q HA 0.688 5.028 4.340 0.000 0.000 0.229 605 Q C 0.455 176.463 176.000 0.013 0.000 0.984 605 Q CA -0.175 55.613 55.803 -0.025 0.000 0.911 605 Q CB 1.131 29.857 28.738 -0.019 0.000 1.217 605 Q HN 0.422 nan 8.270 nan 0.000 0.501 606 L N 1.607 122.821 121.223 -0.015 0.000 2.334 606 L HA 0.596 4.936 4.340 0.000 0.000 0.273 606 L C -0.706 176.241 176.870 0.130 0.000 1.013 606 L CA -0.994 53.853 54.840 0.011 0.000 0.816 606 L CB 0.846 42.805 42.059 -0.167 0.000 1.278 606 L HN 0.670 nan 8.230 nan 0.000 0.431 607 Y N -0.351 119.931 120.300 -0.030 0.000 2.644 607 Y HA 0.782 5.332 4.550 0.000 0.000 0.338 607 Y C -1.311 174.594 175.900 0.008 0.000 1.119 607 Y CA -1.289 56.804 58.100 -0.012 0.000 1.060 607 Y CB 1.681 40.137 38.460 -0.007 0.000 1.294 607 Y HN 0.087 nan 8.280 nan 0.000 0.472 608 V N 3.089 122.960 119.914 -0.071 0.000 2.305 608 V HA 0.380 4.500 4.120 0.000 0.000 0.275 608 V C -2.473 173.598 176.094 -0.039 0.000 1.020 608 V CA -1.894 60.330 62.300 -0.126 0.000 0.811 608 V CB 0.793 32.605 31.823 -0.019 0.000 1.031 608 V HN 0.591 nan 8.190 nan 0.000 0.439 609 P HA 0.236 nan 4.420 nan 0.000 0.264 609 P C 1.075 178.399 177.300 0.040 0.000 1.193 609 P CA 1.216 64.344 63.100 0.047 0.000 0.763 609 P CB 0.755 32.463 31.700 0.013 0.000 0.810 610 G N 1.674 110.513 108.800 0.065 0.000 2.175 610 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 610 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 610 G C -0.152 174.776 174.900 0.047 0.000 0.982 610 G CA -0.227 44.901 45.100 0.045 0.000 0.641 610 G HN 0.591 nan 8.290 nan 0.000 0.527 611 L N 3.189 124.445 121.223 0.055 0.000 2.462 611 L HA 0.570 4.910 4.340 0.000 0.000 0.272 611 L C 1.330 178.243 176.870 0.071 0.000 1.166 611 L CA 0.632 55.511 54.840 0.066 0.000 0.880 611 L CB 0.469 42.567 42.059 0.065 0.000 1.142 611 L HN 0.489 nan 8.230 nan 0.000 0.473 612 T N 2.062 116.674 114.554 0.097 0.000 2.907 612 T HA 0.375 4.725 4.350 0.000 0.000 0.298 612 T C -0.093 174.679 174.700 0.119 0.000 1.017 612 T CA -0.660 61.481 62.100 0.069 0.000 1.118 612 T CB 0.592 69.526 68.868 0.110 0.000 0.948 612 T HN 0.691 nan 8.240 nan 0.000 0.531 613 E N 1.505 121.699 120.200 -0.010 0.000 2.210 613 E HA 0.442 4.792 4.350 0.000 0.000 0.266 613 E C -1.253 175.308 176.600 -0.065 0.000 0.883 613 E CA -0.616 55.831 56.400 0.078 0.000 0.761 613 E CB 1.673 31.399 29.700 0.043 0.000 1.156 613 E HN 0.628 nan 8.360 nan 0.000 0.412 614 F N 1.530 121.499 119.950 0.032 0.000 2.458 614 F HA 0.233 4.760 4.527 0.000 0.000 0.336 614 F C 0.570 176.398 175.800 0.048 0.000 1.114 614 F CA -0.849 57.168 58.000 0.028 0.000 0.987 614 F CB 1.709 40.725 39.000 0.028 0.000 1.130 614 F HN 0.277 nan 8.300 nan 0.000 0.458 615 Q N 3.618 123.517 119.800 0.165 0.000 2.286 615 Q HA 0.536 4.876 4.340 0.000 0.000 0.257 615 Q C -1.139 174.957 176.000 0.159 0.000 0.941 615 Q CA -0.604 55.282 55.803 0.137 0.000 0.912 615 Q CB 1.264 30.047 28.738 0.074 0.000 1.192 615 Q HN 0.636 nan 8.270 nan 0.000 0.410 616 V N 1.253 121.278 119.914 0.185 0.000 2.823 616 V HA 0.419 4.539 4.120 0.000 0.000 0.312 616 V C -0.334 175.816 176.094 0.093 0.000 1.072 616 V CA -0.551 61.853 62.300 0.174 0.000 0.937 616 V CB 1.904 33.908 31.823 0.302 0.000 1.013 616 V HN 0.987 nan 8.190 nan 0.000 0.430 617 Q N 1.835 121.502 119.800 -0.222 0.000 2.179 617 Q HA 0.351 4.691 4.340 0.000 0.000 0.244 617 Q C 0.426 175.675 176.000 -1.251 0.000 0.808 617 Q CA 0.521 55.992 55.803 -0.553 0.000 0.955 617 Q CB 1.512 30.106 28.738 -0.241 0.000 1.141 617 Q HN 1.026 nan 8.270 nan 0.000 0.485 618 S N -1.936 113.109 115.700 -1.092 0.000 2.625 618 S HA 0.327 4.797 4.470 0.000 0.000 0.271 618 S C 0.582 175.055 174.600 -0.212 0.000 1.161 618 S CA -0.707 57.033 58.200 -0.767 0.000 0.820 618 S CB 1.305 64.312 63.200 -0.322 0.000 1.137 618 S HN -0.139 nan 8.310 nan 0.000 0.470 619 V N 1.314 121.251 119.914 0.038 0.000 2.490 619 V HA -0.128 3.992 4.120 0.000 0.000 0.250 619 V C 1.957 178.078 176.094 0.045 0.000 1.061 619 V CA 2.270 64.646 62.300 0.127 0.000 1.064 619 V CB -0.951 30.918 31.823 0.077 0.000 0.670 619 V HN 0.875 nan 8.190 nan 0.000 0.461 620 D N 0.052 120.450 120.400 -0.003 0.000 2.117 620 D HA -0.152 4.488 4.640 0.000 0.000 0.197 620 D C 1.910 178.223 176.300 0.022 0.000 0.987 620 D CA 1.349 55.349 54.000 -0.001 0.000 0.829 620 D CB -0.319 40.469 40.800 -0.020 0.000 0.961 620 D HN 0.405 nan 8.370 nan 0.000 0.460 621 D N 0.491 120.895 120.400 0.008 0.000 2.092 621 D HA -0.144 4.497 4.640 0.000 0.000 0.193 621 D C 2.290 178.656 176.300 0.109 0.000 0.994 621 D CA 0.799 54.824 54.000 0.042 0.000 0.828 621 D CB -0.511 40.296 40.800 0.012 0.000 0.963 621 D HN 0.433 nan 8.370 nan 0.000 0.450 622 I N -0.801 119.867 120.570 0.164 0.000 2.286 622 I HA -0.211 3.959 4.170 0.000 0.000 0.248 622 I C 1.646 177.925 176.117 0.269 0.000 1.115 622 I CA 1.354 62.803 61.300 0.249 0.000 1.392 622 I CB -0.299 37.878 38.000 0.294 0.000 1.065 622 I HN -0.193 nan 8.210 nan 0.000 0.418 623 N N 1.829 120.610 118.700 0.134 0.000 2.120 623 N HA -0.136 4.604 4.740 0.000 0.000 0.188 623 N C 1.737 177.345 175.510 0.164 0.000 1.024 623 N CA 1.187 54.301 53.050 0.108 0.000 0.852 623 N CB -0.326 38.178 38.487 0.029 0.000 1.003 623 N HN 0.436 nan 8.380 nan 0.000 0.424 624 K N 0.830 121.302 120.400 0.120 0.000 2.063 624 K HA -0.027 4.293 4.320 0.000 0.000 0.208 624 K C 2.088 178.756 176.600 0.113 0.000 1.048 624 K CA 0.526 56.876 56.287 0.105 0.000 0.928 624 K CB -0.701 31.840 32.500 0.068 0.000 0.713 624 K HN 0.060 nan 8.250 nan 0.000 0.442 625 V N 0.696 120.661 119.914 0.085 0.000 2.358 625 V HA -0.204 3.916 4.120 0.000 0.000 0.246 625 V C 2.169 178.229 176.094 -0.056 0.000 1.047 625 V CA 1.522 63.791 62.300 -0.052 0.000 1.035 625 V CB -0.559 31.169 31.823 -0.158 0.000 0.658 625 V HN 0.061 nan 8.190 nan 0.000 0.452 626 F N 0.725 120.617 119.950 -0.097 0.000 2.134 626 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 626 F C 2.440 178.123 175.800 -0.196 0.000 1.097 626 F CA 1.890 59.771 58.000 -0.198 0.000 1.264 626 F CB -0.368 38.589 39.000 -0.072 0.000 1.001 626 F HN 0.204 nan 8.300 nan 0.000 0.479 627 E N -0.712 119.638 120.200 0.249 0.000 2.077 627 E HA -0.239 4.111 4.350 0.000 0.000 0.193 627 E C 2.022 178.719 176.600 0.162 0.000 0.989 627 E CA 1.356 57.921 56.400 0.276 0.000 0.800 627 E CB -0.436 29.387 29.700 0.205 0.000 0.746 627 E HN 0.382 nan 8.360 nan 0.000 0.452 628 F N 1.364 121.301 119.950 -0.022 0.000 2.095 628 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 628 F C 2.130 177.862 175.800 -0.114 0.000 1.104 628 F CA 1.868 59.830 58.000 -0.065 0.000 1.232 628 F CB -0.808 38.126 39.000 -0.109 0.000 0.987 628 F HN -0.035 nan 8.300 nan 0.000 0.475 629 G N -1.062 107.460 108.800 -0.463 0.000 2.440 629 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 629 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 629 G C 1.364 176.013 174.900 -0.419 0.000 1.154 629 G CA 1.317 46.070 45.100 -0.579 0.000 0.767 629 G HN 0.565 nan 8.290 nan 0.000 0.552 630 H N -0.305 118.665 119.070 -0.166 0.000 2.326 630 H HA -0.012 4.545 4.556 0.000 0.000 0.301 630 H C 2.993 178.245 175.328 -0.127 0.000 1.081 630 H CA 1.583 57.572 56.048 -0.100 0.000 1.334 630 H CB -0.108 29.641 29.762 -0.021 0.000 1.385 630 H HN 0.270 nan 8.280 nan 0.000 0.504 631 T N 0.311 114.858 114.554 -0.013 0.000 2.746 631 T HA -0.180 4.170 4.350 0.000 0.000 0.267 631 T C 1.816 176.426 174.700 -0.150 0.000 1.039 631 T CA 1.552 63.618 62.100 -0.056 0.000 1.142 631 T CB -0.368 68.493 68.868 -0.012 0.000 0.866 631 T HN 0.321 nan 8.240 nan 0.000 0.444 632 N N 0.609 119.110 118.700 -0.331 0.000 2.453 632 N HA -0.047 4.693 4.740 0.000 0.000 0.183 632 N C 1.797 177.172 175.510 -0.225 0.000 1.041 632 N CA 0.471 53.298 53.050 -0.372 0.000 0.900 632 N CB -0.100 37.928 38.487 -0.766 0.000 0.961 632 N HN 0.087 nan 8.380 nan 0.000 0.443 633 R N -0.169 120.219 120.500 -0.187 0.000 2.115 633 R HA 0.030 4.370 4.340 0.000 0.000 0.230 633 R C 0.621 176.854 176.300 -0.111 0.000 1.111 633 R CA 1.761 57.781 56.100 -0.133 0.000 0.976 633 R CB -0.508 29.737 30.300 -0.093 0.000 0.870 633 R HN 0.292 nan 8.270 nan 0.000 0.445 634 T N -2.545 111.949 114.554 -0.100 0.000 3.415 634 T HA 0.212 4.562 4.350 0.000 0.000 0.282 634 T C 0.101 174.742 174.700 -0.099 0.000 1.007 634 T CA -0.132 61.911 62.100 -0.095 0.000 0.958 634 T CB -0.234 68.587 68.868 -0.079 0.000 1.171 634 T HN 0.197 nan 8.240 nan 0.000 0.500 635 T N -0.966 113.528 114.554 -0.100 0.000 2.748 635 T HA 0.265 4.616 4.350 0.000 0.000 0.304 635 T C 1.266 175.862 174.700 -0.175 0.000 1.041 635 T CA -0.141 61.890 62.100 -0.115 0.000 1.033 635 T CB 1.182 70.008 68.868 -0.070 0.000 0.995 635 T HN 0.130 nan 8.240 nan 0.000 0.536 636 E N 0.293 120.305 120.200 -0.313 0.000 2.085 636 E HA -0.092 4.258 4.350 0.000 0.000 0.194 636 E C 0.755 177.072 176.600 -0.473 0.000 0.994 636 E CA 1.541 57.631 56.400 -0.516 0.000 0.801 636 E CB -0.433 28.711 29.700 -0.927 0.000 0.743 636 E HN 0.750 nan 8.360 nan 0.000 0.453 637 F N 0.085 120.024 119.950 -0.018 0.000 2.668 637 F HA 0.299 4.826 4.527 0.000 0.000 0.297 637 F C 0.678 176.462 175.800 -0.025 0.000 1.124 637 F CA -0.189 57.801 58.000 -0.018 0.000 1.353 637 F CB -0.370 38.626 39.000 -0.007 0.000 0.992 637 F HN -0.218 nan 8.300 nan 0.000 0.524 638 T N 0.637 115.226 114.554 0.058 0.000 2.926 638 T HA 0.022 4.372 4.350 0.000 0.000 0.307 638 T C 1.215 175.917 174.700 0.004 0.000 1.059 638 T CA 0.163 62.273 62.100 0.016 0.000 1.122 638 T CB 0.388 69.228 68.868 -0.047 0.000 0.972 638 T HN 0.147 nan 8.240 nan 0.000 0.545 639 N N 3.105 121.802 118.700 -0.005 0.000 2.230 639 N HA 0.220 4.960 4.740 0.000 0.000 0.202 639 N C -0.214 175.258 175.510 -0.063 0.000 1.119 639 N CA 0.009 53.045 53.050 -0.023 0.000 0.851 639 N CB 0.028 38.515 38.487 -0.000 0.000 0.990 639 N HN 0.544 nan 8.380 nan 0.000 0.497 640 L N 0.571 121.745 121.223 -0.081 0.000 2.375 640 L HA 0.228 4.568 4.340 0.000 0.000 0.271 640 L C 1.002 177.761 176.870 -0.185 0.000 1.107 640 L CA -0.486 54.286 54.840 -0.114 0.000 0.806 640 L CB 0.784 42.783 42.059 -0.100 0.000 1.146 640 L HN 0.031 nan 8.230 nan 0.000 0.447 641 N N 1.322 119.869 118.700 -0.255 0.000 2.452 641 N HA -0.010 4.730 4.740 0.000 0.000 0.266 641 N C 0.895 176.242 175.510 -0.271 0.000 1.175 641 N CA 0.577 53.397 53.050 -0.384 0.000 0.945 641 N CB 1.499 39.630 38.487 -0.593 0.000 1.063 641 N HN 0.790 nan 8.380 nan 0.000 0.472 642 E N 2.926 122.931 120.200 -0.324 0.000 2.110 642 E HA -0.163 4.187 4.350 0.000 0.000 0.193 642 E C 0.070 176.557 176.600 -0.189 0.000 0.988 642 E CA 1.344 57.572 56.400 -0.287 0.000 0.804 642 E CB -0.695 28.766 29.700 -0.397 0.000 0.745 642 E HN 0.803 nan 8.360 nan 0.000 0.458 643 H N 0.364 119.375 119.070 -0.099 0.000 2.872 643 H HA 0.315 4.871 4.556 0.000 0.000 0.273 643 H C 1.616 176.920 175.328 -0.041 0.000 1.205 643 H CA -0.067 55.947 56.048 -0.055 0.000 1.342 643 H CB 1.340 31.078 29.762 -0.039 0.000 1.469 643 H HN 0.384 nan 8.280 nan 0.000 0.487 644 S N 1.681 117.439 115.700 0.096 0.000 2.440 644 S HA -0.225 4.245 4.470 0.000 0.000 0.238 644 S C 2.129 176.772 174.600 0.070 0.000 1.010 644 S CA 1.193 59.431 58.200 0.064 0.000 0.972 644 S CB -0.206 63.031 63.200 0.062 0.000 0.774 644 S HN 0.640 nan 8.310 nan 0.000 0.501 645 S N 1.280 117.022 115.700 0.070 0.000 2.507 645 S HA 0.126 4.596 4.470 0.000 0.000 0.235 645 S C 1.439 176.067 174.600 0.047 0.000 0.988 645 S CA -0.009 58.216 58.200 0.042 0.000 0.944 645 S CB -0.245 62.960 63.200 0.008 0.000 0.762 645 S HN 0.440 nan 8.310 nan 0.000 0.526 646 R N 1.702 122.257 120.500 0.093 0.000 2.468 646 R HA 0.373 4.714 4.340 0.000 0.000 0.280 646 R C 0.133 176.523 176.300 0.151 0.000 0.963 646 R CA 0.101 56.278 56.100 0.128 0.000 1.083 646 R CB -0.293 30.151 30.300 0.241 0.000 1.200 646 R HN 0.619 nan 8.270 nan 0.000 0.541 647 S N -0.501 115.246 115.700 0.078 0.000 2.595 647 S HA 0.498 4.968 4.470 0.000 0.000 0.281 647 S C -0.655 173.931 174.600 -0.024 0.000 1.117 647 S CA -0.928 57.282 58.200 0.016 0.000 0.873 647 S CB 1.899 65.172 63.200 0.121 0.000 1.108 647 S HN 0.138 nan 8.310 nan 0.000 0.477 648 H N 0.947 120.075 119.070 0.097 0.000 2.580 648 H HA 0.677 5.233 4.556 0.000 0.000 0.322 648 H C 0.062 175.436 175.328 0.077 0.000 1.082 648 H CA -0.114 55.987 56.048 0.089 0.000 1.383 648 H CB 1.182 31.006 29.762 0.103 0.000 1.450 648 H HN 0.922 nan 8.280 nan 0.000 0.505 649 A N 4.280 127.212 122.820 0.186 0.000 2.304 649 A HA 0.530 4.850 4.320 0.000 0.000 0.314 649 A C -0.805 176.827 177.584 0.080 0.000 1.187 649 A CA -0.653 51.443 52.037 0.099 0.000 0.810 649 A CB 0.390 19.425 19.000 0.058 0.000 1.183 649 A HN 0.442 nan 8.150 nan 0.000 0.487 650 L N 2.475 123.729 121.223 0.051 0.000 2.322 650 L HA 0.550 4.890 4.340 0.000 0.000 0.281 650 L C -0.509 176.352 176.870 -0.014 0.000 1.014 650 L CA -0.389 54.467 54.840 0.027 0.000 0.815 650 L CB 1.682 43.766 42.059 0.043 0.000 1.247 650 L HN 0.653 nan 8.230 nan 0.000 0.421 651 L N 5.181 126.390 121.223 -0.025 0.000 2.280 651 L HA 0.578 4.918 4.340 0.000 0.000 0.287 651 L C -0.727 176.132 176.870 -0.019 0.000 1.023 651 L CA 0.077 54.891 54.840 -0.042 0.000 0.819 651 L CB 0.644 42.683 42.059 -0.033 0.000 1.212 651 L HN 0.420 nan 8.230 nan 0.000 0.420 652 I N 6.288 126.854 120.570 -0.007 0.000 2.328 652 I HA 0.312 4.482 4.170 0.000 0.000 0.287 652 I C -0.635 175.497 176.117 0.025 0.000 1.012 652 I CA -0.804 60.501 61.300 0.007 0.000 1.195 652 I CB 1.420 39.431 38.000 0.019 0.000 1.350 652 I HN 0.221 nan 8.210 nan 0.000 0.464 653 V N 5.416 125.342 119.914 0.021 0.000 2.350 653 V HA 0.287 4.407 4.120 0.000 0.000 0.276 653 V C 0.346 176.462 176.094 0.037 0.000 1.028 653 V CA -0.320 61.999 62.300 0.033 0.000 0.860 653 V CB 1.301 33.132 31.823 0.013 0.000 0.990 653 V HN 0.697 nan 8.190 nan 0.000 0.453 654 T N 4.702 119.290 114.554 0.057 0.000 2.767 654 T HA 0.521 4.871 4.350 0.000 0.000 0.284 654 T C -0.201 174.548 174.700 0.082 0.000 0.973 654 T CA -0.372 61.764 62.100 0.061 0.000 0.996 654 T CB 1.560 70.465 68.868 0.061 0.000 0.927 654 T HN 0.344 nan 8.240 nan 0.000 0.456 655 V N 5.156 125.123 119.914 0.088 0.000 2.313 655 V HA 0.419 4.540 4.120 0.000 0.000 0.278 655 V C 0.185 176.383 176.094 0.173 0.000 1.017 655 V CA -0.799 61.584 62.300 0.138 0.000 0.823 655 V CB 0.632 32.518 31.823 0.105 0.000 1.010 655 V HN 0.716 nan 8.190 nan 0.000 0.443 656 R N 3.032 123.642 120.500 0.183 0.000 2.387 656 R HA 0.724 5.065 4.340 0.000 0.000 0.314 656 R C 0.209 176.563 176.300 0.091 0.000 0.958 656 R CA -0.442 55.733 56.100 0.124 0.000 0.846 656 R CB 2.269 32.612 30.300 0.073 0.000 1.147 656 R HN 0.807 nan 8.270 nan 0.000 0.447 657 G N 0.976 109.762 108.800 -0.024 0.000 2.495 657 G HA2 0.519 4.479 3.960 0.000 0.000 0.318 657 G HA3 0.519 4.479 3.960 0.000 0.000 0.318 657 G C -1.527 173.355 174.900 -0.030 0.000 1.257 657 G CA -0.458 44.426 45.100 -0.361 0.000 0.962 657 G HN 0.372 nan 8.290 nan 0.000 0.483 658 V N 1.631 121.481 119.914 -0.107 0.000 2.638 658 V HA 0.489 4.609 4.120 0.000 0.000 0.306 658 V C -1.295 174.414 176.094 -0.642 0.000 1.052 658 V CA -0.943 61.202 62.300 -0.257 0.000 0.885 658 V CB 1.977 33.694 31.823 -0.177 0.000 0.999 658 V HN 0.734 nan 8.190 nan 0.000 0.424 659 D N 5.138 124.857 120.400 -1.134 0.000 2.352 659 D HA 0.163 4.803 4.640 0.000 0.000 0.245 659 D C 0.955 176.895 176.300 -0.600 0.000 1.224 659 D CA 0.019 53.233 54.000 -1.309 0.000 0.879 659 D CB 1.100 41.113 40.800 -1.313 0.000 1.057 659 D HN 0.688 nan 8.370 nan 0.000 0.491 660 C N 2.271 121.315 119.300 -0.427 0.000 2.437 660 C HA -0.093 4.367 4.460 0.000 0.000 0.283 660 C C 2.627 177.501 174.990 -0.193 0.000 1.424 660 C CA 0.899 59.772 59.018 -0.241 0.000 1.782 660 C CB -1.275 26.370 27.740 -0.158 0.000 1.833 660 C HN 0.746 nan 8.230 nan 0.000 0.532 661 S N 1.003 116.573 115.700 -0.216 0.000 2.406 661 S HA -0.127 4.343 4.470 0.000 0.000 0.228 661 S C 1.591 176.108 174.600 -0.138 0.000 1.020 661 S CA 1.900 60.010 58.200 -0.149 0.000 0.965 661 S CB -0.649 62.473 63.200 -0.131 0.000 0.798 661 S HN 0.730 nan 8.310 nan 0.000 0.488 662 T N -4.300 110.147 114.554 -0.180 0.000 2.955 662 T HA 0.545 4.895 4.350 0.000 0.000 0.251 662 T C 1.591 176.206 174.700 -0.142 0.000 1.002 662 T CA 0.733 62.748 62.100 -0.141 0.000 0.970 662 T CB 0.091 68.877 68.868 -0.136 0.000 1.091 662 T HN 1.246 nan 8.240 nan 0.000 0.495 663 G N 1.402 110.089 108.800 -0.188 0.000 2.157 663 G HA2 -0.190 3.770 3.960 0.000 0.000 0.248 663 G HA3 -0.190 3.770 3.960 0.000 0.000 0.248 663 G C -0.108 174.695 174.900 -0.161 0.000 0.979 663 G CA 0.041 45.045 45.100 -0.161 0.000 0.650 663 G HN 0.760 nan 8.290 nan 0.000 0.529 664 L N 1.285 122.390 121.223 -0.198 0.000 2.499 664 L HA 0.587 4.927 4.340 0.000 0.000 0.273 664 L C 0.743 177.526 176.870 -0.146 0.000 1.195 664 L CA 0.340 55.092 54.840 -0.146 0.000 0.882 664 L CB 0.262 42.244 42.059 -0.128 0.000 1.133 664 L HN 0.309 nan 8.230 nan 0.000 0.483 665 R N 2.656 123.133 120.500 -0.039 0.000 2.670 665 R HA 0.659 4.999 4.340 0.000 0.000 0.289 665 R C -0.753 175.596 176.300 0.080 0.000 0.965 665 R CA -0.581 55.524 56.100 0.008 0.000 0.899 665 R CB 1.862 32.150 30.300 -0.020 0.000 1.173 665 R HN 0.768 nan 8.270 nan 0.000 0.456 666 T N -1.444 113.190 114.554 0.133 0.000 2.887 666 T HA 0.566 4.916 4.350 0.000 0.000 0.288 666 T C -0.380 174.364 174.700 0.073 0.000 1.021 666 T CA -0.729 61.434 62.100 0.104 0.000 1.000 666 T CB 2.117 71.072 68.868 0.144 0.000 1.034 666 T HN 0.369 nan 8.240 nan 0.000 0.467 667 T N 1.596 116.173 114.554 0.038 0.000 2.949 667 T HA 0.690 5.040 4.350 0.000 0.000 0.300 667 T C -0.060 174.656 174.700 0.028 0.000 0.988 667 T CA -0.842 61.281 62.100 0.039 0.000 0.993 667 T CB 1.322 70.201 68.868 0.017 0.000 0.984 667 T HN 1.109 nan 8.240 nan 0.000 0.442 668 G N 2.396 111.227 108.800 0.053 0.000 2.513 668 G HA2 0.682 4.642 3.960 0.000 0.000 0.317 668 G HA3 0.682 4.642 3.960 0.000 0.000 0.317 668 G C -1.041 173.886 174.900 0.045 0.000 1.277 668 G CA -0.790 44.341 45.100 0.051 0.000 0.955 668 G HN 0.504 nan 8.290 nan 0.000 0.484 669 K N 1.176 121.597 120.400 0.035 0.000 2.292 669 K HA 0.445 4.765 4.320 0.000 0.000 0.257 669 K C -1.534 175.074 176.600 0.013 0.000 0.940 669 K CA -0.921 55.380 56.287 0.023 0.000 0.811 669 K CB 2.761 35.269 32.500 0.014 0.000 1.120 669 K HN 0.294 nan 8.250 nan 0.000 0.428 670 L N 3.175 124.399 121.223 0.002 0.000 2.316 670 L HA 0.352 4.693 4.340 0.000 0.000 0.280 670 L C -1.463 175.388 176.870 -0.032 0.000 1.006 670 L CA -0.304 54.526 54.840 -0.017 0.000 0.836 670 L CB 0.874 42.923 42.059 -0.016 0.000 1.221 670 L HN 0.493 nan 8.230 nan 0.000 0.418 671 N N 5.878 124.538 118.700 -0.067 0.000 2.469 671 N HA 0.537 5.277 4.740 0.000 0.000 0.253 671 N C -1.300 174.115 175.510 -0.158 0.000 0.970 671 N CA -0.317 52.674 53.050 -0.098 0.000 0.940 671 N CB 1.273 39.692 38.487 -0.113 0.000 1.128 671 N HN 0.497 nan 8.380 nan 0.000 0.503 672 L N 2.705 123.869 121.223 -0.099 0.000 2.277 672 L HA 0.505 4.845 4.340 0.000 0.000 0.284 672 L C -0.788 176.041 176.870 -0.068 0.000 1.028 672 L CA -0.936 53.853 54.840 -0.085 0.000 0.835 672 L CB 0.892 42.948 42.059 -0.006 0.000 1.215 672 L HN 0.213 nan 8.230 nan 0.000 0.425 673 V N 1.515 121.359 119.914 -0.115 0.000 2.378 673 V HA 0.250 4.370 4.120 0.000 0.000 0.288 673 V C -0.417 175.738 176.094 0.101 0.000 1.016 673 V CA -0.542 61.753 62.300 -0.008 0.000 0.840 673 V CB 1.855 33.663 31.823 -0.025 0.000 0.994 673 V HN 0.558 nan 8.190 nan 0.000 0.431 674 D N 5.232 125.703 120.400 0.118 0.000 2.485 674 D HA 0.374 5.014 4.640 0.000 0.000 0.221 674 D C 0.034 176.435 176.300 0.167 0.000 1.112 674 D CA -0.168 53.912 54.000 0.133 0.000 0.911 674 D CB 0.625 41.492 40.800 0.112 0.000 1.019 674 D HN 0.399 nan 8.370 nan 0.000 0.516 675 L N 1.673 123.005 121.223 0.181 0.000 2.476 675 L HA 0.300 4.640 4.340 0.000 0.000 0.264 675 L C 1.236 178.236 176.870 0.217 0.000 1.224 675 L CA -0.705 54.275 54.840 0.233 0.000 0.821 675 L CB 0.366 42.489 42.059 0.106 0.000 1.101 675 L HN 0.350 nan 8.230 nan 0.000 0.488 676 A N 1.178 124.218 122.820 0.368 0.000 2.483 676 A HA 0.387 4.708 4.320 0.000 0.000 0.238 676 A C 0.658 178.229 177.584 -0.021 0.000 1.070 676 A CA 0.111 52.200 52.037 0.086 0.000 0.770 676 A CB -0.139 18.818 19.000 -0.072 0.000 1.008 676 A HN 0.816 nan 8.150 nan 0.000 0.497 677 G N 0.468 109.237 108.800 -0.051 0.000 2.353 677 G HA2 0.334 4.294 3.960 0.000 0.000 0.239 677 G HA3 0.334 4.294 3.960 0.000 0.000 0.239 677 G C 0.979 175.784 174.900 -0.158 0.000 1.295 677 G CA 0.344 45.377 45.100 -0.111 0.000 0.884 677 G HN 1.412 nan 8.290 nan 0.000 0.537 678 S N 0.756 116.296 115.700 -0.268 0.000 2.593 678 S HA 0.022 4.492 4.470 0.000 0.000 0.217 678 S C 0.896 175.432 174.600 -0.106 0.000 0.966 678 S CA 0.082 58.112 58.200 -0.284 0.000 0.914 678 S CB -0.105 62.754 63.200 -0.569 0.000 0.776 678 S HN 0.789 nan 8.310 nan 0.000 0.523 679 E N 1.768 121.931 120.200 -0.061 0.000 2.413 679 E HA 0.127 4.477 4.350 0.000 0.000 0.263 679 E C -0.451 176.157 176.600 0.013 0.000 1.015 679 E CA -0.399 56.006 56.400 0.008 0.000 0.916 679 E CB 0.523 30.227 29.700 0.007 0.000 0.947 679 E HN 0.078 nan 8.360 nan 0.000 0.440 680 R N 0.903 121.434 120.500 0.052 0.000 2.590 680 R HA 0.156 4.496 4.340 0.000 0.000 0.274 680 R C 0.114 176.428 176.300 0.024 0.000 1.061 680 R CA 0.042 56.156 56.100 0.023 0.000 1.081 680 R CB 0.731 31.058 30.300 0.044 0.000 0.984 680 R HN 0.571 nan 8.270 nan 0.000 0.448 689 S N 0.827 116.546 115.700 0.032 0.000 2.402 689 S HA -0.024 4.446 4.470 0.000 0.000 0.229 689 S C 2.194 176.829 174.600 0.059 0.000 1.021 689 S CA 1.882 60.112 58.200 0.050 0.000 0.974 689 S CB -0.043 63.195 63.200 0.063 0.000 0.800 689 S HN 0.341 nan 8.310 nan 0.000 0.484 690 R N 1.422 121.952 120.500 0.050 0.000 2.081 690 R HA 0.181 4.521 4.340 0.000 0.000 0.235 690 R C 2.224 178.541 176.300 0.028 0.000 1.131 690 R CA 1.567 57.697 56.100 0.049 0.000 0.960 690 R CB -1.001 29.323 30.300 0.039 0.000 0.856 690 R HN 0.538 nan 8.270 nan 0.000 0.436 691 L N -0.156 121.074 121.223 0.012 0.000 2.093 691 L HA -0.096 4.244 4.340 0.000 0.000 0.208 691 L C 2.604 179.458 176.870 -0.027 0.000 1.085 691 L CA 1.456 56.291 54.840 -0.008 0.000 0.755 691 L CB -0.416 41.636 42.059 -0.013 0.000 0.904 691 L HN 0.200 nan 8.230 nan 0.000 0.435 692 R N -0.044 120.443 120.500 -0.022 0.000 2.081 692 R HA -0.208 4.132 4.340 0.000 0.000 0.235 692 R C 2.227 178.512 176.300 -0.024 0.000 1.131 692 R CA 1.580 57.647 56.100 -0.056 0.000 0.960 692 R CB -0.277 30.015 30.300 -0.013 0.000 0.856 692 R HN 0.419 nan 8.270 nan 0.000 0.436 693 E N 0.651 120.871 120.200 0.034 0.000 2.051 693 E HA -0.200 4.150 4.350 0.000 0.000 0.192 693 E C 1.915 178.516 176.600 0.001 0.000 0.991 693 E CA 1.261 57.675 56.400 0.024 0.000 0.799 693 E CB -0.041 29.697 29.700 0.064 0.000 0.748 693 E HN 0.351 nan 8.360 nan 0.000 0.449 694 A N 0.559 123.377 122.820 -0.005 0.000 1.933 694 A HA -0.231 4.089 4.320 0.000 0.000 0.218 694 A C 2.166 179.729 177.584 -0.035 0.000 1.175 694 A CA 1.867 53.894 52.037 -0.016 0.000 0.628 694 A CB -0.817 18.174 19.000 -0.015 0.000 0.814 694 A HN 0.331 nan 8.150 nan 0.000 0.444 695 Q N -1.161 118.599 119.800 -0.067 0.000 2.083 695 Q HA -0.168 4.172 4.340 0.000 0.000 0.198 695 Q C 2.211 178.147 176.000 -0.107 0.000 0.969 695 Q CA 1.673 57.413 55.803 -0.105 0.000 0.838 695 Q CB -0.826 27.817 28.738 -0.158 0.000 0.900 695 Q HN 0.888 nan 8.270 nan 0.000 0.436 696 H N 0.096 119.118 119.070 -0.079 0.000 2.319 696 H HA -0.058 4.498 4.556 0.000 0.000 0.299 696 H C 2.213 177.500 175.328 -0.068 0.000 1.092 696 H CA 1.944 57.936 56.048 -0.093 0.000 1.302 696 H CB -0.343 29.313 29.762 -0.176 0.000 1.373 696 H HN 0.422 nan 8.280 nan 0.000 0.497 697 I N 0.801 121.396 120.570 0.041 0.000 2.179 697 I HA -0.295 3.875 4.170 0.000 0.000 0.242 697 I C 2.536 178.681 176.117 0.047 0.000 1.088 697 I CA 1.537 62.848 61.300 0.018 0.000 1.357 697 I CB -0.295 37.688 38.000 -0.028 0.000 1.051 697 I HN 0.201 nan 8.210 nan 0.000 0.409 698 N N 1.268 119.976 118.700 0.013 0.000 2.069 698 N HA -0.216 4.524 4.740 0.000 0.000 0.191 698 N C 1.775 177.306 175.510 0.034 0.000 1.031 698 N CA 1.663 54.717 53.050 0.008 0.000 0.852 698 N CB -0.001 38.473 38.487 -0.022 0.000 1.018 698 N HN 0.083 nan 8.380 nan 0.000 0.423 699 K N 0.132 120.552 120.400 0.033 0.000 2.155 699 K HA 0.011 4.331 4.320 0.000 0.000 0.203 699 K C 2.210 178.860 176.600 0.083 0.000 1.052 699 K CA 1.157 57.471 56.287 0.044 0.000 0.948 699 K CB -0.465 32.048 32.500 0.022 0.000 0.728 699 K HN 0.460 nan 8.250 nan 0.000 0.448 700 S N 1.497 117.270 115.700 0.122 0.000 2.357 700 S HA -0.059 4.411 4.470 0.000 0.000 0.221 700 S C 2.268 176.948 174.600 0.134 0.000 1.031 700 S CA 0.686 58.986 58.200 0.167 0.000 0.982 700 S CB -0.740 62.642 63.200 0.304 0.000 0.853 700 S HN 0.138 nan 8.310 nan 0.000 0.458 701 L N 1.634 122.937 121.223 0.134 0.000 2.042 701 L HA -0.099 4.241 4.340 0.000 0.000 0.210 701 L C 2.936 179.913 176.870 0.177 0.000 1.076 701 L CA 1.470 56.374 54.840 0.107 0.000 0.749 701 L CB -0.881 41.216 42.059 0.063 0.000 0.893 701 L HN 0.349 nan 8.230 nan 0.000 0.432 702 S N -0.050 115.740 115.700 0.150 0.000 2.382 702 S HA -0.165 4.305 4.470 0.000 0.000 0.228 702 S C 2.214 176.881 174.600 0.111 0.000 1.027 702 S CA 1.145 59.439 58.200 0.157 0.000 0.991 702 S CB -0.319 62.935 63.200 0.090 0.000 0.823 702 S HN 0.505 nan 8.310 nan 0.000 0.469 703 A N 1.555 124.426 122.820 0.084 0.000 1.902 703 A HA -0.065 4.255 4.320 0.000 0.000 0.217 703 A C 2.122 179.729 177.584 0.038 0.000 1.181 703 A CA 1.431 53.501 52.037 0.055 0.000 0.623 703 A CB -0.770 18.272 19.000 0.070 0.000 0.818 703 A HN 0.414 nan 8.150 nan 0.000 0.443 704 L N 0.211 121.464 121.223 0.050 0.000 2.012 704 L HA -0.065 4.275 4.340 0.000 0.000 0.210 704 L C 2.400 179.261 176.870 -0.015 0.000 1.073 704 L CA 2.437 57.272 54.840 -0.008 0.000 0.748 704 L CB -1.132 40.888 42.059 -0.066 0.000 0.891 704 L HN 0.307 nan 8.230 nan 0.000 0.431 705 G N -1.245 107.610 108.800 0.093 0.000 2.418 705 G HA2 -0.273 3.688 3.960 0.000 0.000 0.217 705 G HA3 -0.273 3.688 3.960 0.000 0.000 0.217 705 G C 1.256 176.062 174.900 -0.156 0.000 1.158 705 G CA 0.845 45.865 45.100 -0.132 0.000 0.771 705 G HN 0.437 nan 8.290 nan 0.000 0.545 706 D N 0.254 120.608 120.400 -0.076 0.000 2.123 706 D HA -0.099 4.541 4.640 0.000 0.000 0.196 706 D C 2.744 178.970 176.300 -0.124 0.000 0.992 706 D CA 0.774 54.721 54.000 -0.089 0.000 0.833 706 D CB -0.502 40.266 40.800 -0.053 0.000 0.954 706 D HN 0.216 nan 8.370 nan 0.000 0.455 707 V N 0.980 120.814 119.914 -0.132 0.000 2.307 707 V HA -0.190 3.930 4.120 0.000 0.000 0.245 707 V C 2.503 178.501 176.094 -0.160 0.000 1.045 707 V CA 1.116 63.294 62.300 -0.204 0.000 1.024 707 V CB -0.310 31.407 31.823 -0.177 0.000 0.651 707 V HN 0.170 nan 8.190 nan 0.000 0.449 708 I N 0.333 120.828 120.570 -0.125 0.000 2.252 708 I HA -0.191 3.979 4.170 0.000 0.000 0.245 708 I C 2.651 178.699 176.117 -0.115 0.000 1.102 708 I CA 1.336 62.575 61.300 -0.100 0.000 1.385 708 I CB -0.580 37.345 38.000 -0.126 0.000 1.064 708 I HN 0.274 nan 8.210 nan 0.000 0.414 709 A N 0.828 123.557 122.820 -0.151 0.000 1.902 709 A HA -0.178 4.142 4.320 0.000 0.000 0.217 709 A C 2.528 180.053 177.584 -0.099 0.000 1.181 709 A CA 1.957 53.913 52.037 -0.135 0.000 0.623 709 A CB -0.814 18.094 19.000 -0.153 0.000 0.818 709 A HN 0.429 nan 8.150 nan 0.000 0.443 710 A N -0.589 122.167 122.820 -0.106 0.000 1.930 710 A HA 0.065 4.385 4.320 0.000 0.000 0.217 710 A C 2.167 179.705 177.584 -0.077 0.000 1.175 710 A CA 1.332 53.314 52.037 -0.092 0.000 0.627 710 A CB -0.493 18.435 19.000 -0.121 0.000 0.815 710 A HN 0.460 nan 8.150 nan 0.000 0.443 711 L N -1.212 119.963 121.223 -0.080 0.000 2.027 711 L HA -0.135 4.205 4.340 0.000 0.000 0.206 711 L C 2.747 179.609 176.870 -0.014 0.000 1.074 711 L CA 1.707 56.530 54.840 -0.029 0.000 0.745 711 L CB -0.388 41.678 42.059 0.011 0.000 0.898 711 L HN 0.438 nan 8.230 nan 0.000 0.433 712 R N 0.457 120.940 120.500 -0.028 0.000 2.105 712 R HA -0.158 4.182 4.340 0.000 0.000 0.239 712 R C 2.111 178.397 176.300 -0.024 0.000 1.135 712 R CA 1.697 57.782 56.100 -0.024 0.000 0.967 712 R CB -0.165 30.110 30.300 -0.042 0.000 0.861 712 R HN 0.420 nan 8.270 nan 0.000 0.442 713 S N -0.921 114.760 115.700 -0.031 0.000 2.671 713 S HA 0.060 4.530 4.470 0.000 0.000 0.220 713 S C 0.369 174.960 174.600 -0.014 0.000 0.951 713 S CA 0.028 58.213 58.200 -0.024 0.000 0.932 713 S CB 0.193 63.375 63.200 -0.030 0.000 0.777 713 S HN 0.255 nan 8.310 nan 0.000 0.508 714 R N 0.368 120.862 120.500 -0.010 0.000 3.484 714 R HA -0.134 4.206 4.340 0.000 0.000 0.260 714 R C 0.132 176.431 176.300 -0.002 0.000 1.053 714 R CA 1.119 57.218 56.100 -0.002 0.000 0.703 714 R CB -3.196 27.106 30.300 0.004 0.000 1.089 714 R HN 0.849 nan 8.270 nan 0.000 0.459 715 Q N -1.542 118.254 119.800 -0.007 0.000 2.421 715 Q HA 0.440 4.780 4.340 0.000 0.000 0.255 715 Q C 2.109 178.115 176.000 0.009 0.000 1.013 715 Q CA 0.344 56.151 55.803 0.006 0.000 0.895 715 Q CB 1.179 29.918 28.738 0.001 0.000 1.271 715 Q HN 0.693 nan 8.270 nan 0.000 0.460 716 G N 0.179 109.008 108.800 0.050 0.000 2.440 716 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 716 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 716 G C 0.404 175.204 174.900 -0.167 0.000 1.154 716 G CA 0.623 45.726 45.100 0.004 0.000 0.767 716 G HN 0.736 nan 8.290 nan 0.000 0.552 717 H N -0.720 118.338 119.070 -0.020 0.000 2.539 717 H HA 0.476 5.032 4.556 0.000 0.000 0.332 717 H C -1.213 174.065 175.328 -0.083 0.000 1.031 717 H CA -0.597 55.435 56.048 -0.027 0.000 1.206 717 H CB 2.340 32.094 29.762 -0.013 0.000 1.446 717 H HN -0.082 nan 8.280 nan 0.000 0.496 718 V N 6.084 125.947 119.914 -0.085 0.000 2.378 718 V HA 0.170 4.290 4.120 0.000 0.000 0.288 718 V C -1.928 173.961 176.094 -0.340 0.000 1.016 718 V CA -1.592 60.516 62.300 -0.319 0.000 0.840 718 V CB 1.841 33.317 31.823 -0.578 0.000 0.994 718 V HN 0.656 nan 8.190 nan 0.000 0.431 719 P HA 0.206 nan 4.420 nan 0.000 0.220 719 P C 0.712 177.988 177.300 -0.039 0.000 1.806 719 P CA -0.247 62.802 63.100 -0.084 0.000 0.976 719 P CB -0.070 31.605 31.700 -0.042 0.000 1.952 720 F N 1.572 121.583 119.950 0.103 0.000 2.154 720 F HA -0.187 4.340 4.527 0.000 0.000 0.301 720 F C 2.418 178.335 175.800 0.195 0.000 1.087 720 F CA 1.528 59.614 58.000 0.144 0.000 1.274 720 F CB -0.870 38.226 39.000 0.160 0.000 1.009 720 F HN 0.194 nan 8.300 nan 0.000 0.485 721 R N 0.019 120.721 120.500 0.338 0.000 2.316 721 R HA -0.008 4.332 4.340 0.000 0.000 0.202 721 R C 1.058 177.405 176.300 0.078 0.000 1.029 721 R CA 1.004 57.201 56.100 0.162 0.000 1.018 721 R CB -0.772 29.558 30.300 0.049 0.000 0.888 721 R HN 0.152 nan 8.270 nan 0.000 0.471 722 N N 0.610 119.370 118.700 0.100 0.000 2.512 722 N HA -0.054 4.686 4.740 0.000 0.000 0.183 722 N C -0.139 175.418 175.510 0.078 0.000 1.073 722 N CA 0.780 53.869 53.050 0.065 0.000 0.911 722 N CB 0.500 39.017 38.487 0.051 0.000 0.964 722 N HN 0.253 nan 8.380 nan 0.000 0.447 723 S N -1.194 114.576 115.700 0.116 0.000 2.550 723 S HA 0.283 4.753 4.470 0.000 0.000 0.270 723 S C 0.475 175.174 174.600 0.165 0.000 1.145 723 S CA -0.767 57.508 58.200 0.126 0.000 0.852 723 S CB 1.174 64.453 63.200 0.132 0.000 1.119 723 S HN -0.206 nan 8.310 nan 0.000 0.465 724 K N 1.219 121.707 120.400 0.146 0.000 2.032 724 K HA -0.107 4.213 4.320 0.000 0.000 0.209 724 K C 1.839 178.565 176.600 0.209 0.000 1.048 724 K CA 1.504 57.895 56.287 0.174 0.000 0.927 724 K CB -0.587 31.991 32.500 0.130 0.000 0.712 724 K HN 0.589 nan 8.250 nan 0.000 0.441 725 L N 1.302 122.640 121.223 0.192 0.000 2.012 725 L HA -0.194 4.146 4.340 0.000 0.000 0.210 725 L C 2.370 179.361 176.870 0.200 0.000 1.073 725 L CA 2.416 57.363 54.840 0.179 0.000 0.748 725 L CB -0.993 41.134 42.059 0.113 0.000 0.891 725 L HN 0.337 nan 8.230 nan 0.000 0.431 726 T N -3.844 110.842 114.554 0.221 0.000 2.904 726 T HA -0.216 4.134 4.350 0.000 0.000 0.267 726 T C 1.871 176.768 174.700 0.328 0.000 1.059 726 T CA 1.277 63.552 62.100 0.292 0.000 1.137 726 T CB -0.910 68.131 68.868 0.288 0.000 0.879 726 T HN 0.429 nan 8.240 nan 0.000 0.467 727 Y N 1.654 122.053 120.300 0.165 0.000 2.220 727 Y HA 0.173 4.723 4.550 0.000 0.000 0.291 727 Y C 2.157 178.077 175.900 0.033 0.000 1.129 727 Y CA 0.567 58.727 58.100 0.099 0.000 1.161 727 Y CB -0.602 37.911 38.460 0.088 0.000 0.997 727 Y HN 0.174 nan 8.280 nan 0.000 0.522 728 L N 0.269 121.538 121.223 0.077 0.000 2.043 728 L HA -0.200 4.140 4.340 0.000 0.000 0.212 728 L C 1.581 178.405 176.870 -0.076 0.000 1.075 728 L CA 1.943 56.770 54.840 -0.022 0.000 0.752 728 L CB -0.652 41.451 42.059 0.073 0.000 0.891 728 L HN 0.342 nan 8.230 nan 0.000 0.432 729 L N -0.630 120.590 121.223 -0.005 0.000 2.628 729 L HA 0.048 4.388 4.340 0.000 0.000 0.229 729 L C 2.252 179.076 176.870 -0.076 0.000 1.137 729 L CA 0.257 55.101 54.840 0.005 0.000 0.909 729 L CB -0.385 41.752 42.059 0.131 0.000 1.137 729 L HN 0.461 nan 8.230 nan 0.000 0.470 730 Q N -0.214 119.425 119.800 -0.270 0.000 2.197 730 Q HA -0.244 4.097 4.340 0.000 0.000 0.207 730 Q C 0.780 176.510 176.000 -0.450 0.000 0.984 730 Q CA 1.875 57.283 55.803 -0.659 0.000 0.869 730 Q CB -0.251 27.742 28.738 -1.241 0.000 0.906 730 Q HN 0.417 nan 8.270 nan 0.000 0.426 731 D N 0.547 120.779 120.400 -0.281 0.000 2.277 731 D HA -0.006 4.634 4.640 0.000 0.000 0.208 731 D C 1.029 177.283 176.300 -0.076 0.000 0.962 731 D CA 0.836 54.736 54.000 -0.168 0.000 0.865 731 D CB 0.193 40.914 40.800 -0.131 0.000 0.939 731 D HN 0.238 nan 8.370 nan 0.000 0.510 732 S N -0.258 115.415 115.700 -0.045 0.000 2.556 732 S HA 0.214 4.684 4.470 0.000 0.000 0.216 732 S C 1.769 176.408 174.600 0.065 0.000 0.970 732 S CA -0.172 58.035 58.200 0.012 0.000 0.912 732 S CB 0.667 63.872 63.200 0.007 0.000 0.790 732 S HN 0.180 nan 8.310 nan 0.000 0.504 733 L N 0.660 121.934 121.223 0.086 0.000 2.577 733 L HA 0.226 4.566 4.340 0.000 0.000 0.225 733 L C 1.208 178.192 176.870 0.191 0.000 1.053 733 L CA 0.087 55.041 54.840 0.190 0.000 0.866 733 L CB 0.056 42.319 42.059 0.340 0.000 1.132 733 L HN 0.223 nan 8.230 nan 0.000 0.486 734 S N -0.776 115.006 115.700 0.137 0.000 2.707 734 S HA 0.687 5.157 4.470 0.000 0.000 0.276 734 S C 0.796 175.451 174.600 0.091 0.000 1.179 734 S CA -0.009 58.282 58.200 0.152 0.000 0.992 734 S CB 1.618 64.886 63.200 0.114 0.000 1.030 734 S HN 0.397 nan 8.310 nan 0.000 0.554 735 G N 1.727 110.579 108.800 0.087 0.000 2.561 735 G HA2 -0.335 3.625 3.960 0.000 0.000 0.289 735 G HA3 -0.335 3.625 3.960 0.000 0.000 0.289 735 G C -0.001 174.953 174.900 0.090 0.000 1.169 735 G CA 0.609 45.751 45.100 0.070 0.000 0.980 735 G HN 1.244 nan 8.290 nan 0.000 0.550 736 D N 0.851 121.319 120.400 0.114 0.000 2.342 736 D HA 0.397 5.037 4.640 0.000 0.000 0.221 736 D C 1.091 177.523 176.300 0.221 0.000 1.101 736 D CA 0.664 54.773 54.000 0.181 0.000 0.837 736 D CB -0.021 40.945 40.800 0.277 0.000 0.938 736 D HN 0.452 nan 8.370 nan 0.000 0.508 737 S N 0.202 115.995 115.700 0.156 0.000 2.579 737 S HA 0.229 4.699 4.470 0.000 0.000 0.275 737 S C 0.253 174.913 174.600 0.101 0.000 1.345 737 S CA -0.338 57.946 58.200 0.140 0.000 1.031 737 S CB 0.879 64.141 63.200 0.104 0.000 0.892 737 S HN 0.145 nan 8.310 nan 0.000 0.529 738 K N 1.302 121.746 120.400 0.073 0.000 2.270 738 K HA 0.552 4.872 4.320 0.000 0.000 0.255 738 K C -0.855 175.775 176.600 0.050 0.000 0.936 738 K CA -0.507 55.801 56.287 0.035 0.000 0.809 738 K CB 1.904 34.392 32.500 -0.021 0.000 1.131 738 K HN 0.431 nan 8.250 nan 0.000 0.427 739 T N 2.250 116.846 114.554 0.069 0.000 2.861 739 T HA 0.459 4.809 4.350 0.000 0.000 0.287 739 T C -1.504 173.257 174.700 0.102 0.000 1.003 739 T CA -0.680 61.491 62.100 0.117 0.000 0.977 739 T CB 1.076 70.066 68.868 0.202 0.000 0.996 739 T HN 0.267 nan 8.240 nan 0.000 0.448 740 L N 3.809 125.102 121.223 0.117 0.000 2.376 740 L HA 0.775 5.115 4.340 0.000 0.000 0.275 740 L C -0.972 176.030 176.870 0.220 0.000 0.987 740 L CA -0.848 54.065 54.840 0.120 0.000 0.828 740 L CB 1.608 43.706 42.059 0.065 0.000 1.249 740 L HN 0.676 nan 8.230 nan 0.000 0.409 741 M N 6.301 126.031 119.600 0.217 0.000 2.088 741 M HA 0.521 5.001 4.480 0.000 0.000 0.346 741 M C -1.568 174.852 176.300 0.200 0.000 1.111 741 M CA -0.288 55.167 55.300 0.257 0.000 1.017 741 M CB 1.101 33.801 32.600 0.167 0.000 1.568 741 M HN 0.271 nan 8.290 nan 0.000 0.445 742 V N 6.631 126.681 119.914 0.226 0.000 2.311 742 V HA 0.391 4.511 4.120 0.000 0.000 0.275 742 V C -0.492 175.734 176.094 0.221 0.000 1.022 742 V CA -0.827 61.590 62.300 0.194 0.000 0.830 742 V CB 0.918 32.836 31.823 0.159 0.000 1.012 742 V HN 0.639 nan 8.190 nan 0.000 0.452 743 V N 5.712 125.744 119.914 0.197 0.000 2.368 743 V HA 0.281 4.401 4.120 0.000 0.000 0.266 743 V C 0.270 176.471 176.094 0.178 0.000 1.045 743 V CA -0.516 61.913 62.300 0.216 0.000 0.899 743 V CB 1.042 32.954 31.823 0.149 0.000 1.006 743 V HN 0.780 nan 8.190 nan 0.000 0.470 744 Q N 3.786 123.694 119.800 0.180 0.000 2.267 744 Q HA 0.562 4.902 4.340 0.000 0.000 0.255 744 Q C -0.330 175.728 176.000 0.097 0.000 0.923 744 Q CA -0.176 55.704 55.803 0.128 0.000 0.925 744 Q CB 2.206 31.009 28.738 0.108 0.000 1.195 744 Q HN 0.758 nan 8.270 nan 0.000 0.417 745 V N -1.248 118.712 119.914 0.077 0.000 2.925 745 V HA 0.624 4.744 4.120 0.000 0.000 0.311 745 V C -0.252 175.866 176.094 0.040 0.000 1.104 745 V CA -1.012 61.316 62.300 0.047 0.000 0.954 745 V CB 2.037 33.874 31.823 0.024 0.000 1.022 745 V HN 0.677 nan 8.190 nan 0.000 0.427 746 S N 3.675 119.387 115.700 0.020 0.000 2.565 746 S HA 0.533 5.003 4.470 0.000 0.000 0.274 746 S C -1.153 173.459 174.600 0.020 0.000 1.309 746 S CA -0.783 57.427 58.200 0.016 0.000 1.043 746 S CB 1.312 64.515 63.200 0.005 0.000 0.939 746 S HN 0.881 nan 8.310 nan 0.000 0.504 747 P HA 0.080 nan 4.420 nan 0.000 0.240 747 P C 0.455 177.766 177.300 0.019 0.000 1.190 747 P CA 0.259 63.379 63.100 0.033 0.000 0.781 747 P CB -0.254 31.480 31.700 0.057 0.000 0.931 748 V N -2.681 117.242 119.914 0.015 0.000 2.837 748 V HA 0.333 4.453 4.120 0.000 0.000 0.310 748 V C 1.719 177.821 176.094 0.014 0.000 1.059 748 V CA -0.608 61.700 62.300 0.013 0.000 1.004 748 V CB 1.292 33.121 31.823 0.010 0.000 1.045 748 V HN -0.125 nan 8.190 nan 0.000 0.465 749 E N 1.368 121.577 120.200 0.014 0.000 2.097 749 E HA -0.286 4.064 4.350 0.000 0.000 0.196 749 E C 1.998 178.610 176.600 0.020 0.000 1.000 749 E CA 2.056 58.467 56.400 0.018 0.000 0.804 749 E CB -0.060 29.645 29.700 0.009 0.000 0.740 749 E HN 0.865 nan 8.360 nan 0.000 0.454 750 K N 0.215 120.622 120.400 0.012 0.000 2.127 750 K HA -0.192 4.128 4.320 0.000 0.000 0.208 750 K C 0.735 177.342 176.600 0.013 0.000 1.047 750 K CA 2.024 58.317 56.287 0.011 0.000 0.927 750 K CB -0.078 32.425 32.500 0.006 0.000 0.716 750 K HN 0.167 nan 8.250 nan 0.000 0.450 751 N N -0.854 117.851 118.700 0.008 0.000 2.234 751 N HA -0.005 4.735 4.740 0.000 0.000 0.227 751 N C 0.611 176.105 175.510 -0.025 0.000 1.151 751 N CA 0.271 53.318 53.050 -0.006 0.000 0.865 751 N CB 0.895 39.378 38.487 -0.007 0.000 1.066 751 N HN 0.264 nan 8.380 nan 0.000 0.515 752 T N -2.795 111.764 114.554 0.008 0.000 2.915 752 T HA -0.067 4.283 4.350 0.000 0.000 0.269 752 T C 1.907 176.488 174.700 -0.199 0.000 1.071 752 T CA 1.117 63.216 62.100 -0.003 0.000 1.132 752 T CB -0.191 68.791 68.868 0.190 0.000 0.878 752 T HN -0.064 nan 8.240 nan 0.000 0.479 753 S N 1.532 117.131 115.700 -0.170 0.000 2.356 753 S HA -0.069 4.401 4.470 0.000 0.000 0.223 753 S C 2.097 176.233 174.600 -0.774 0.000 1.032 753 S CA 1.021 58.917 58.200 -0.506 0.000 1.005 753 S CB -0.319 62.746 63.200 -0.225 0.000 0.867 753 S HN 0.486 nan 8.310 nan 0.000 0.449 754 E N 1.130 121.129 120.200 -0.335 0.000 2.150 754 E HA -0.044 4.306 4.350 0.000 0.000 0.193 754 E C 2.232 178.755 176.600 -0.129 0.000 0.985 754 E CA 0.960 57.271 56.400 -0.147 0.000 0.814 754 E CB -0.795 28.900 29.700 -0.009 0.000 0.752 754 E HN 0.453 nan 8.360 nan 0.000 0.466 755 T N 1.974 116.435 114.554 -0.156 0.000 2.746 755 T HA -0.155 4.195 4.350 0.000 0.000 0.267 755 T C 1.933 176.511 174.700 -0.203 0.000 1.039 755 T CA 1.061 63.082 62.100 -0.131 0.000 1.142 755 T CB -0.285 68.527 68.868 -0.095 0.000 0.866 755 T HN 0.060 nan 8.240 nan 0.000 0.444 756 L N 0.360 121.398 121.223 -0.307 0.000 2.017 756 L HA -0.082 4.258 4.340 0.000 0.000 0.208 756 L C 2.132 178.930 176.870 -0.120 0.000 1.073 756 L CA 1.789 56.469 54.840 -0.267 0.000 0.745 756 L CB -0.886 40.880 42.059 -0.488 0.000 0.894 756 L HN 0.217 nan 8.230 nan 0.000 0.432 757 Y N -0.252 120.014 120.300 -0.056 0.000 2.128 757 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 757 Y C 2.862 178.786 175.900 0.039 0.000 1.154 757 Y CA 1.153 59.259 58.100 0.010 0.000 1.149 757 Y CB -1.554 36.923 38.460 0.028 0.000 0.976 757 Y HN 0.212 nan 8.280 nan 0.000 0.505 758 S N 0.078 115.882 115.700 0.173 0.000 2.368 758 S HA -0.144 4.326 4.470 0.000 0.000 0.225 758 S C 2.102 176.706 174.600 0.007 0.000 1.030 758 S CA 1.319 59.630 58.200 0.184 0.000 0.999 758 S CB -0.593 62.710 63.200 0.172 0.000 0.844 758 S HN 0.363 nan 8.310 nan 0.000 0.459 759 L N 0.628 121.701 121.223 -0.251 0.000 2.240 759 L HA 0.038 4.378 4.340 0.000 0.000 0.211 759 L C 2.279 178.862 176.870 -0.478 0.000 1.106 759 L CA 0.837 55.319 54.840 -0.595 0.000 0.793 759 L CB -0.308 40.898 42.059 -1.422 0.000 0.927 759 L HN 0.201 nan 8.230 nan 0.000 0.446 760 K N -0.277 120.012 120.400 -0.186 0.000 2.097 760 K HA -0.168 4.153 4.320 0.000 0.000 0.205 760 K C 2.011 178.639 176.600 0.048 0.000 1.050 760 K CA 1.292 57.623 56.287 0.074 0.000 0.938 760 K CB -0.168 32.443 32.500 0.186 0.000 0.718 760 K HN 0.070 nan 8.250 nan 0.000 0.442 761 F N 1.762 121.652 119.950 -0.100 0.000 2.069 761 F HA -0.254 4.274 4.527 0.000 0.000 0.298 761 F C 2.178 177.842 175.800 -0.228 0.000 1.113 761 F CA 1.597 59.481 58.000 -0.193 0.000 1.214 761 F CB -0.431 38.358 39.000 -0.352 0.000 0.978 761 F HN -0.013 nan 8.300 nan 0.000 0.474 762 A N 0.619 123.366 122.820 -0.122 0.000 1.908 762 A HA -0.287 4.033 4.320 0.000 0.000 0.218 762 A C 2.143 179.623 177.584 -0.173 0.000 1.181 762 A CA 2.101 54.038 52.037 -0.167 0.000 0.627 762 A CB -1.187 17.764 19.000 -0.082 0.000 0.818 762 A HN 0.709 nan 8.150 nan 0.000 0.445 763 E N -0.405 119.738 120.200 -0.096 0.000 2.107 763 E HA -0.218 4.132 4.350 0.000 0.000 0.191 763 E C 2.161 178.704 176.600 -0.095 0.000 0.982 763 E CA 1.009 57.391 56.400 -0.030 0.000 0.809 763 E CB -0.405 29.363 29.700 0.112 0.000 0.756 763 E HN 0.607 nan 8.360 nan 0.000 0.459 764 R N 1.375 121.782 120.500 -0.156 0.000 2.091 764 R HA -0.150 4.190 4.340 0.000 0.000 0.238 764 R C 2.524 178.666 176.300 -0.264 0.000 1.136 764 R CA 1.994 57.976 56.100 -0.197 0.000 0.959 764 R CB -0.366 29.794 30.300 -0.234 0.000 0.856 764 R HN 0.324 nan 8.270 nan 0.000 0.437 765 V N -1.112 118.560 119.914 -0.403 0.000 2.871 765 V HA 0.082 4.203 4.120 0.000 0.000 0.256 765 V C 1.220 177.193 176.094 -0.203 0.000 1.082 765 V CA 0.507 62.589 62.300 -0.363 0.000 1.105 765 V CB -0.651 30.849 31.823 -0.538 0.000 0.713 765 V HN 0.169 nan 8.190 nan 0.000 0.473 766 R N 0.000 120.406 120.500 -0.157 0.000 2.786 766 R HA 0.000 4.340 4.340 0.000 0.000 0.208 766 R CA 0.000 56.047 56.100 -0.089 0.000 0.921 766 R CB 0.000 30.265 30.300 -0.059 0.000 0.687 766 R HN 0.000 nan 8.270 nan 0.000 0.535