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 2jfk_1_B DATA FIRST_RESID 419 DATA SEQUENCE QSMRLLRASG RTPEAVQKLL EQGLRHSQDL AFLSMLNDIA AVPATAMPFR DATA SEQUENCE GYAVLGGERG GPEVQQVPAG ERPLWFICSG MGTQWRGMGL SLMRLDRFRD DATA SEQUENCE SILRSDEAVK PFGLKVSQLL LSTDESTFDD IVHSFVSLTA IQIGLIDLLS DATA SEQUENCE CMGLRPDGIV GHSLGEVACG YADGCLSQEE AVLAAYWRGQ CIKEAHLPPG DATA SEQUENCE AMAAVGLSWE ECKQRCPPGV VPAXHNSKDT VTISGPQAPV FEFVEQLRKE DATA SEQUENCE GVFAKEVRTG GMAFHSYFME AIAPPLLQEL KKVIREPKPR SARWLSTSIP DATA SEQUENCE EAQWHSSLAR TSSAEYNVNN LVSPVLFQEA LWHVPEHAVV LEIAPHALLQ DATA SEQUENCE AVLKRGLKPS CTIIPLMKKD HRDNLEFFLA GIGRLHLSGI DANPNALFPP DATA SEQUENCE VEFP 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 419 Q HA 0.000 nan 4.340 nan 0.000 0.214 419 Q C 0.000 176.007 176.000 0.012 0.000 1.003 419 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 419 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 420 S N 1.154 116.855 115.700 0.002 0.000 2.599 420 S HA 0.895 5.360 4.470 -0.008 0.000 0.294 420 S C -0.488 174.094 174.600 -0.031 0.000 1.094 420 S CA -0.612 57.590 58.200 0.003 0.000 0.931 420 S CB 1.511 64.719 63.200 0.015 0.000 1.093 420 S HN 0.931 nan 8.310 nan 0.000 0.488 421 M N 3.240 122.833 119.600 -0.013 0.000 2.188 421 M HA 0.498 4.973 4.480 -0.008 0.000 0.357 421 M C -0.873 175.335 176.300 -0.154 0.000 1.204 421 M CA -0.099 55.189 55.300 -0.019 0.000 1.095 421 M CB 0.287 32.932 32.600 0.074 0.000 1.604 421 M HN 0.460 nan 8.290 nan 0.000 0.464 422 R N 3.654 124.046 120.500 -0.181 0.000 2.808 422 R HA 0.549 4.884 4.340 -0.008 0.000 0.272 422 R C -1.697 174.555 176.300 -0.079 0.000 0.995 422 R CA -0.965 54.938 56.100 -0.329 0.000 0.917 422 R CB 1.719 31.762 30.300 -0.428 0.000 1.217 422 R HN 0.770 nan 8.270 nan 0.000 0.471 423 L N 1.999 123.218 121.223 -0.006 0.000 2.289 423 L HA 0.481 4.816 4.340 -0.008 0.000 0.285 423 L C -1.054 175.807 176.870 -0.015 0.000 1.049 423 L CA -0.563 54.300 54.840 0.039 0.000 0.804 423 L CB 0.981 43.077 42.059 0.061 0.000 1.195 423 L HN 0.499 nan 8.230 nan 0.000 0.428 424 L N 5.938 127.159 121.223 -0.004 0.000 2.313 424 L HA 0.642 4.977 4.340 -0.008 0.000 0.283 424 L C -0.497 176.352 176.870 -0.035 0.000 1.013 424 L CA -0.263 54.547 54.840 -0.049 0.000 0.816 424 L CB 1.123 43.149 42.059 -0.056 0.000 1.236 424 L HN 0.824 nan 8.230 nan 0.000 0.419 425 R N 4.520 124.937 120.500 -0.138 0.000 2.532 425 R HA 0.981 5.316 4.340 -0.008 0.000 0.295 425 R C -1.088 175.097 176.300 -0.192 0.000 0.968 425 R CA -0.658 55.284 56.100 -0.262 0.000 0.916 425 R CB 1.549 31.414 30.300 -0.724 0.000 1.124 425 R HN 0.697 nan 8.270 nan 0.000 0.463 426 A N 1.563 124.369 122.820 -0.022 0.000 2.515 426 A HA 0.765 5.080 4.320 -0.008 0.000 0.296 426 A C -1.077 176.664 177.584 0.263 0.000 1.094 426 A CA -0.834 51.253 52.037 0.083 0.000 0.718 426 A CB 2.306 21.338 19.000 0.053 0.000 1.307 426 A HN 0.713 nan 8.150 nan 0.000 0.408 427 S N -1.184 114.625 115.700 0.181 0.000 2.564 427 S HA 0.930 5.395 4.470 -0.008 0.000 0.274 427 S C -0.168 174.500 174.600 0.114 0.000 1.124 427 S CA -0.085 58.217 58.200 0.170 0.000 0.869 427 S CB 2.084 65.378 63.200 0.156 0.000 1.105 427 S HN 1.962 nan 8.310 nan 0.000 0.472 428 G N 0.187 109.065 108.800 0.130 0.000 2.506 428 G HA2 0.463 4.418 3.960 -0.008 0.000 0.292 428 G HA3 0.463 4.418 3.960 -0.008 0.000 0.292 428 G C -0.836 174.164 174.900 0.167 0.000 1.425 428 G CA -0.769 44.396 45.100 0.108 0.000 0.788 428 G HN 0.511 nan 8.290 nan 0.000 0.490 429 R N -1.113 119.453 120.500 0.110 0.000 2.362 429 R HA 0.284 4.619 4.340 -0.008 0.000 0.227 429 R C 0.350 176.693 176.300 0.072 0.000 0.905 429 R CA 0.542 56.732 56.100 0.149 0.000 1.067 429 R CB 0.709 31.058 30.300 0.080 0.000 1.078 429 R HN 0.462 nan 8.270 nan 0.000 0.516 430 T N -0.475 113.990 114.554 -0.149 0.000 2.956 430 T HA 0.262 4.607 4.350 -0.008 0.000 0.312 430 T C -2.335 171.956 174.700 -0.682 0.000 1.151 430 T CA -2.118 59.675 62.100 -0.512 0.000 1.024 430 T CB 1.914 70.626 68.868 -0.260 0.000 1.140 430 T HN -0.188 nan 8.240 nan 0.000 0.473 431 P HA 0.014 nan 4.420 nan 0.000 0.221 431 P C 0.808 177.959 177.300 -0.248 0.000 1.150 431 P CA 0.982 63.730 63.100 -0.587 0.000 0.800 431 P CB 0.350 31.748 31.700 -0.503 0.000 0.787 432 E N 0.499 120.559 120.200 -0.232 0.000 2.153 432 E HA -0.121 4.224 4.350 -0.008 0.000 0.194 432 E C 2.275 178.820 176.600 -0.091 0.000 0.988 432 E CA 1.478 57.802 56.400 -0.126 0.000 0.811 432 E CB -0.994 28.640 29.700 -0.110 0.000 0.746 432 E HN 0.190 nan 8.360 nan 0.000 0.466 433 A N 0.528 123.283 122.820 -0.108 0.000 1.851 433 A HA -0.219 4.096 4.320 -0.008 0.000 0.216 433 A C 2.482 180.050 177.584 -0.026 0.000 1.195 433 A CA 1.910 53.913 52.037 -0.056 0.000 0.622 433 A CB -0.977 17.991 19.000 -0.052 0.000 0.831 433 A HN 0.153 nan 8.150 nan 0.000 0.444 434 V N 0.038 119.938 119.914 -0.023 0.000 2.287 434 V HA -0.308 3.807 4.120 -0.008 0.000 0.248 434 V C 2.677 178.773 176.094 0.004 0.000 1.053 434 V CA 2.071 64.382 62.300 0.018 0.000 1.027 434 V CB -1.078 30.782 31.823 0.062 0.000 0.646 434 V HN 0.548 nan 8.190 nan 0.000 0.447 435 Q N 0.598 120.387 119.800 -0.018 0.000 2.077 435 Q HA -0.267 4.068 4.340 -0.008 0.000 0.206 435 Q C 2.608 178.604 176.000 -0.006 0.000 0.989 435 Q CA 2.840 58.633 55.803 -0.018 0.000 0.853 435 Q CB -0.573 28.145 28.738 -0.032 0.000 0.907 435 Q HN 0.799 nan 8.270 nan 0.000 0.418 436 K N 0.956 121.352 120.400 -0.006 0.000 2.057 436 K HA -0.107 4.208 4.320 -0.008 0.000 0.206 436 K C 2.019 178.636 176.600 0.028 0.000 1.050 436 K CA 1.340 57.633 56.287 0.009 0.000 0.935 436 K CB -1.022 31.480 32.500 0.004 0.000 0.715 436 K HN 0.164 nan 8.250 nan 0.000 0.439 437 L N 0.547 121.784 121.223 0.023 0.000 2.017 437 L HA 0.005 4.340 4.340 -0.008 0.000 0.208 437 L C 2.453 179.341 176.870 0.029 0.000 1.073 437 L CA 1.538 56.396 54.840 0.029 0.000 0.745 437 L CB -0.248 41.820 42.059 0.015 0.000 0.894 437 L HN 0.414 nan 8.230 nan 0.000 0.432 438 L N -0.802 120.431 121.223 0.017 0.000 2.093 438 L HA -0.176 4.160 4.340 -0.008 0.000 0.208 438 L C 2.530 179.420 176.870 0.032 0.000 1.085 438 L CA 1.258 56.106 54.840 0.013 0.000 0.755 438 L CB -0.597 41.460 42.059 -0.004 0.000 0.904 438 L HN 0.332 nan 8.230 nan 0.000 0.435 439 E N 0.052 120.273 120.200 0.036 0.000 2.110 439 E HA -0.231 4.114 4.350 -0.008 0.000 0.193 439 E C 2.231 178.889 176.600 0.096 0.000 0.988 439 E CA 1.272 57.700 56.400 0.047 0.000 0.804 439 E CB 0.004 29.723 29.700 0.032 0.000 0.745 439 E HN 0.295 nan 8.360 nan 0.000 0.458 440 Q N -0.439 119.439 119.800 0.130 0.000 2.124 440 Q HA -0.052 4.283 4.340 -0.008 0.000 0.202 440 Q C 2.192 178.410 176.000 0.363 0.000 0.977 440 Q CA 1.451 57.398 55.803 0.241 0.000 0.850 440 Q CB -0.618 28.260 28.738 0.235 0.000 0.901 440 Q HN 0.455 nan 8.270 nan 0.000 0.429 441 G N 1.010 109.950 108.800 0.233 0.000 2.402 441 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.216 441 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.216 441 G C 1.489 176.493 174.900 0.173 0.000 1.162 441 G CA 0.678 45.897 45.100 0.199 0.000 0.777 441 G HN 0.321 nan 8.290 nan 0.000 0.539 442 L N 1.252 122.541 121.223 0.110 0.000 2.042 442 L HA -0.043 4.292 4.340 -0.008 0.000 0.210 442 L C 2.942 179.851 176.870 0.065 0.000 1.076 442 L CA 1.876 56.756 54.840 0.068 0.000 0.749 442 L CB -0.554 41.528 42.059 0.038 0.000 0.893 442 L HN 0.121 nan 8.230 nan 0.000 0.432 443 R N -1.880 118.672 120.500 0.086 0.000 2.280 443 R HA 0.001 4.336 4.340 -0.008 0.000 0.207 443 R C 0.810 177.010 176.300 -0.166 0.000 1.043 443 R CA 1.123 57.209 56.100 -0.023 0.000 1.006 443 R CB -1.401 28.889 30.300 -0.016 0.000 0.885 443 R HN 0.706 nan 8.270 nan 0.000 0.467 444 H N -1.194 117.924 119.070 0.080 0.000 2.492 444 H HA 0.375 4.926 4.556 -0.008 0.000 0.264 444 H C 1.295 176.689 175.328 0.111 0.000 1.150 444 H CA -0.104 55.996 56.048 0.086 0.000 0.962 444 H CB 0.595 30.426 29.762 0.115 0.000 1.766 444 H HN 0.089 nan 8.280 nan 0.000 0.589 445 S N 0.656 116.432 115.700 0.126 0.000 2.392 445 S HA -0.217 4.248 4.470 -0.008 0.000 0.232 445 S C 1.710 176.341 174.600 0.052 0.000 1.041 445 S CA 1.345 59.589 58.200 0.072 0.000 1.026 445 S CB 0.022 63.239 63.200 0.029 0.000 0.845 445 S HN 0.539 nan 8.310 nan 0.000 0.465 446 Q N 0.588 120.418 119.800 0.050 0.000 2.360 446 Q HA 0.204 4.539 4.340 -0.008 0.000 0.202 446 Q C -0.240 175.789 176.000 0.048 0.000 0.915 446 Q CA 0.198 56.018 55.803 0.028 0.000 0.943 446 Q CB -0.176 28.568 28.738 0.011 0.000 1.064 446 Q HN 0.371 nan 8.270 nan 0.000 0.511 447 D N 0.882 121.347 120.400 0.108 0.000 2.441 447 D HA 0.146 4.781 4.640 -0.008 0.000 0.221 447 D C 0.885 177.258 176.300 0.120 0.000 1.156 447 D CA -0.103 53.975 54.000 0.130 0.000 0.896 447 D CB 0.406 41.327 40.800 0.202 0.000 1.028 447 D HN 0.025 nan 8.370 nan 0.000 0.509 448 L N 2.572 123.821 121.223 0.044 0.000 2.109 448 L HA -0.053 4.282 4.340 -0.008 0.000 0.207 448 L C 2.443 179.314 176.870 0.002 0.000 1.086 448 L CA 0.932 55.766 54.840 -0.009 0.000 0.760 448 L CB -0.351 41.683 42.059 -0.042 0.000 0.910 448 L HN 0.375 nan 8.230 nan 0.000 0.437 449 A N 0.069 122.908 122.820 0.030 0.000 1.940 449 A HA -0.267 4.048 4.320 -0.008 0.000 0.219 449 A C 2.170 179.801 177.584 0.079 0.000 1.176 449 A CA 1.590 53.648 52.037 0.035 0.000 0.631 449 A CB -0.739 18.282 19.000 0.035 0.000 0.814 449 A HN 0.398 nan 8.150 nan 0.000 0.446 450 F N 0.618 120.541 119.950 -0.044 0.000 2.084 450 F HA -0.075 4.447 4.527 -0.008 0.000 0.296 450 F C 1.927 177.694 175.800 -0.055 0.000 1.111 450 F CA 1.488 59.453 58.000 -0.059 0.000 1.224 450 F CB -0.508 38.446 39.000 -0.078 0.000 0.991 450 F HN 0.131 nan 8.300 nan 0.000 0.471 451 L N -0.728 120.393 121.223 -0.170 0.000 2.046 451 L HA -0.233 4.102 4.340 -0.008 0.000 0.208 451 L C 2.746 179.479 176.870 -0.228 0.000 1.077 451 L CA 1.573 56.247 54.840 -0.277 0.000 0.747 451 L CB -1.176 40.800 42.059 -0.138 0.000 0.896 451 L HN 0.235 nan 8.230 nan 0.000 0.432 452 S N -0.208 115.410 115.700 -0.136 0.000 2.370 452 S HA -0.272 4.193 4.470 -0.008 0.000 0.226 452 S C 2.033 176.569 174.600 -0.106 0.000 1.033 452 S CA 1.668 59.812 58.200 -0.093 0.000 1.011 452 S CB -0.149 63.021 63.200 -0.050 0.000 0.852 452 S HN 0.354 nan 8.310 nan 0.000 0.457 453 M N 0.320 119.842 119.600 -0.130 0.000 2.156 453 M HA 0.026 4.501 4.480 -0.008 0.000 0.264 453 M C 1.816 178.010 176.300 -0.176 0.000 1.067 453 M CA 1.290 56.520 55.300 -0.117 0.000 1.131 453 M CB -0.202 32.355 32.600 -0.072 0.000 1.368 453 M HN 0.358 nan 8.290 nan 0.000 0.416 454 L N 0.258 121.286 121.223 -0.325 0.000 2.131 454 L HA -0.254 4.081 4.340 -0.008 0.000 0.210 454 L C 2.114 178.872 176.870 -0.186 0.000 1.092 454 L CA 0.852 55.507 54.840 -0.309 0.000 0.759 454 L CB -0.973 40.800 42.059 -0.477 0.000 0.903 454 L HN 0.384 nan 8.230 nan 0.000 0.435 455 N N -0.081 118.519 118.700 -0.167 0.000 2.135 455 N HA -0.161 4.574 4.740 -0.008 0.000 0.186 455 N C 1.444 176.905 175.510 -0.081 0.000 1.027 455 N CA 1.266 54.242 53.050 -0.124 0.000 0.849 455 N CB -0.268 38.159 38.487 -0.100 0.000 1.002 455 N HN 0.287 nan 8.380 nan 0.000 0.425 456 D N 1.035 121.397 120.400 -0.063 0.000 2.182 456 D HA -0.103 4.533 4.640 -0.008 0.000 0.201 456 D C 2.000 178.286 176.300 -0.023 0.000 0.986 456 D CA 0.557 54.537 54.000 -0.033 0.000 0.847 456 D CB -0.107 40.677 40.800 -0.027 0.000 0.942 456 D HN 0.347 nan 8.370 nan 0.000 0.467 457 I N 1.018 121.565 120.570 -0.037 0.000 2.353 457 I HA -0.181 3.984 4.170 -0.008 0.000 0.248 457 I C 2.423 178.546 176.117 0.010 0.000 1.119 457 I CA 0.599 61.889 61.300 -0.018 0.000 1.417 457 I CB -0.176 37.805 38.000 -0.032 0.000 1.078 457 I HN -0.098 nan 8.210 nan 0.000 0.421 458 A N 1.080 123.904 122.820 0.007 0.000 2.131 458 A HA -0.011 4.304 4.320 -0.008 0.000 0.220 458 A C 1.781 179.458 177.584 0.155 0.000 1.158 458 A CA 1.091 53.176 52.037 0.080 0.000 0.665 458 A CB -0.653 18.343 19.000 -0.007 0.000 0.795 458 A HN 0.370 nan 8.150 nan 0.000 0.460 459 A N 0.485 123.359 122.820 0.090 0.000 3.051 459 A HA 0.464 4.779 4.320 -0.008 0.000 0.275 459 A C -0.260 177.356 177.584 0.054 0.000 1.900 459 A CA 0.189 52.274 52.037 0.080 0.000 1.496 459 A CB -0.951 18.076 19.000 0.046 0.000 1.013 459 A HN 0.405 nan 8.150 nan 0.000 0.611 460 V N 4.191 124.139 119.914 0.056 0.000 2.569 460 V HA 0.324 4.440 4.120 -0.008 0.000 0.301 460 V C -2.295 173.804 176.094 0.010 0.000 1.044 460 V CA -1.601 60.717 62.300 0.031 0.000 0.874 460 V CB 1.943 33.787 31.823 0.035 0.000 1.002 460 V HN 0.651 nan 8.190 nan 0.000 0.424 461 P HA 0.074 nan 4.420 nan 0.000 0.266 461 P C 0.869 178.153 177.300 -0.028 0.000 1.193 461 P CA 0.192 63.281 63.100 -0.019 0.000 0.770 461 P CB 0.872 32.563 31.700 -0.015 0.000 0.836 462 A N 3.136 125.926 122.820 -0.051 0.000 1.948 462 A HA -0.215 4.100 4.320 -0.008 0.000 0.220 462 A C 2.165 179.722 177.584 -0.045 0.000 1.177 462 A CA 2.502 54.501 52.037 -0.065 0.000 0.636 462 A CB -1.895 17.049 19.000 -0.093 0.000 0.815 462 A HN 0.597 nan 8.150 nan 0.000 0.449 463 T N 0.160 114.692 114.554 -0.037 0.000 2.594 463 T HA -0.268 4.077 4.350 -0.008 0.000 0.266 463 T C 2.121 176.815 174.700 -0.009 0.000 1.070 463 T CA 2.609 64.694 62.100 -0.024 0.000 1.166 463 T CB -0.554 68.303 68.868 -0.019 0.000 0.862 463 T HN 0.716 nan 8.240 nan 0.000 0.436 464 A N 0.192 123.011 122.820 -0.002 0.000 1.903 464 A HA 0.339 4.654 4.320 -0.008 0.000 0.213 464 A C 1.343 178.943 177.584 0.026 0.000 1.185 464 A CA 0.661 52.704 52.037 0.011 0.000 0.628 464 A CB 0.009 19.016 19.000 0.012 0.000 0.830 464 A HN 0.489 nan 8.150 nan 0.000 0.446 465 M N 0.506 120.121 119.600 0.026 0.000 1.960 465 M HA 0.245 4.720 4.480 -0.008 0.000 0.271 465 M C -2.291 174.035 176.300 0.043 0.000 0.862 465 M CA -1.607 53.728 55.300 0.058 0.000 0.854 465 M CB 2.398 35.035 32.600 0.062 0.000 1.575 465 M HN 0.049 nan 8.290 nan 0.000 0.375 466 P HA -0.014 nan 4.420 nan 0.000 0.239 466 P C -0.370 176.765 177.300 -0.275 0.000 1.184 466 P CA 0.913 63.946 63.100 -0.113 0.000 0.760 466 P CB -0.033 31.579 31.700 -0.146 0.000 0.884 467 F N 0.112 120.050 119.950 -0.020 0.000 2.469 467 F HA 0.515 5.037 4.527 -0.009 0.000 0.332 467 F C 1.064 176.858 175.800 -0.010 0.000 1.103 467 F CA -0.767 57.225 58.000 -0.013 0.000 0.979 467 F CB 1.889 40.888 39.000 -0.001 0.000 1.137 467 F HN -0.415 nan 8.300 nan 0.000 0.463 468 R N 0.694 121.279 120.500 0.142 0.000 2.837 468 R HA 0.854 5.189 4.340 -0.008 0.000 0.271 468 R C -0.677 175.738 176.300 0.191 0.000 0.993 468 R CA -1.026 55.146 56.100 0.121 0.000 0.931 468 R CB 2.438 32.658 30.300 -0.134 0.000 1.206 468 R HN 0.856 nan 8.270 nan 0.000 0.474 469 G N 0.446 109.408 108.800 0.270 0.000 2.684 469 G HA2 0.550 4.505 3.960 -0.008 0.000 0.290 469 G HA3 0.550 4.505 3.960 -0.008 0.000 0.290 469 G C -2.072 172.989 174.900 0.268 0.000 1.425 469 G CA -0.579 44.643 45.100 0.204 0.000 0.822 469 G HN 0.532 nan 8.290 nan 0.000 0.482 470 Y N -1.887 118.447 120.300 0.058 0.000 2.625 470 Y HA 0.869 5.414 4.550 -0.010 0.000 0.338 470 Y C -0.582 175.316 175.900 -0.003 0.000 1.123 470 Y CA -1.412 56.690 58.100 0.003 0.000 1.046 470 Y CB 1.655 40.107 38.460 -0.013 0.000 1.299 470 Y HN 1.261 nan 8.280 nan 0.000 0.464 471 A N 1.500 124.361 122.820 0.069 0.000 2.459 471 A HA 0.641 4.956 4.320 -0.008 0.000 0.296 471 A C -2.042 175.619 177.584 0.128 0.000 1.039 471 A CA -0.779 51.255 52.037 -0.005 0.000 0.698 471 A CB 1.418 20.398 19.000 -0.033 0.000 1.261 471 A HN 0.800 nan 8.150 nan 0.000 0.405 472 V N 3.947 123.946 119.914 0.141 0.000 2.353 472 V HA 0.227 4.343 4.120 -0.008 0.000 0.264 472 V C 0.031 176.165 176.094 0.067 0.000 1.049 472 V CA 0.028 62.401 62.300 0.122 0.000 0.896 472 V CB 0.268 32.181 31.823 0.151 0.000 1.025 472 V HN 0.683 nan 8.190 nan 0.000 0.475 473 L N 5.220 126.465 121.223 0.037 0.000 2.331 473 L HA 0.736 5.071 4.340 -0.008 0.000 0.278 473 L C 0.975 177.857 176.870 0.020 0.000 1.106 473 L CA 0.337 55.189 54.840 0.019 0.000 0.824 473 L CB 0.460 42.520 42.059 0.001 0.000 1.142 473 L HN 0.862 nan 8.230 nan 0.000 0.443 474 G N 1.618 110.433 108.800 0.025 0.000 2.730 474 G HA2 0.345 4.300 3.960 -0.008 0.000 0.686 474 G HA3 0.345 4.300 3.960 -0.008 0.000 0.686 474 G C -0.055 174.876 174.900 0.053 0.000 1.343 474 G CA -0.421 44.699 45.100 0.034 0.000 0.826 474 G HN 1.371 nan 8.290 nan 0.000 0.582 475 G N -1.207 107.627 108.800 0.056 0.000 2.755 475 G HA2 0.474 4.429 3.960 -0.008 0.000 0.686 475 G HA3 0.474 4.429 3.960 -0.008 0.000 0.686 475 G C 0.750 175.690 174.900 0.068 0.000 1.427 475 G CA 1.084 46.228 45.100 0.073 0.000 0.873 475 G HN 2.505 nan 8.290 nan 0.000 0.580 476 E N 0.589 120.832 120.200 0.072 0.000 1.999 476 E HA 0.296 4.641 4.350 -0.008 0.000 0.194 476 E C 2.613 179.249 176.600 0.061 0.000 0.995 476 E CA 2.815 59.247 56.400 0.054 0.000 0.825 476 E CB -0.876 28.849 29.700 0.041 0.000 0.777 476 E HN 2.336 nan 8.360 nan 0.000 0.459 477 R N 1.418 121.971 120.500 0.087 0.000 4.218 477 R HA 0.407 4.742 4.340 -0.008 0.000 0.208 477 R C 1.052 177.407 176.300 0.092 0.000 2.100 477 R CA 0.461 56.618 56.100 0.094 0.000 1.727 477 R CB -1.648 28.735 30.300 0.139 0.000 1.186 477 R HN 0.704 nan 8.270 nan 0.000 0.645 478 G N -0.195 108.645 108.800 0.067 0.000 2.355 478 G HA2 0.530 4.485 3.960 -0.008 0.000 0.276 478 G HA3 0.530 4.485 3.960 -0.008 0.000 0.276 478 G C 0.231 175.139 174.900 0.012 0.000 1.198 478 G CA 0.251 45.378 45.100 0.046 0.000 0.876 478 G HN 0.998 nan 8.290 nan 0.000 0.478 479 G N 2.952 111.739 108.800 -0.022 0.000 2.655 479 G HA2 0.617 4.572 3.960 -0.008 0.000 0.296 479 G HA3 0.617 4.572 3.960 -0.008 0.000 0.296 479 G C -3.253 171.565 174.900 -0.137 0.000 1.485 479 G CA -0.829 44.239 45.100 -0.055 0.000 0.869 479 G HN 0.561 nan 8.290 nan 0.000 0.540 480 P HA 0.437 nan 4.420 nan 0.000 0.285 480 P C -1.000 176.145 177.300 -0.259 0.000 1.259 480 P CA -0.231 62.735 63.100 -0.223 0.000 0.794 480 P CB 1.795 33.422 31.700 -0.123 0.000 0.940 481 E N 1.872 121.806 120.200 -0.443 0.000 2.158 481 E HA 0.450 4.795 4.350 -0.008 0.000 0.271 481 E C -0.484 176.035 176.600 -0.136 0.000 0.911 481 E CA -0.849 55.377 56.400 -0.291 0.000 0.767 481 E CB 2.084 31.560 29.700 -0.373 0.000 1.120 481 E HN 0.151 nan 8.360 nan 0.000 0.405 482 V N 2.756 122.654 119.914 -0.026 0.000 2.823 482 V HA 0.557 4.672 4.120 -0.008 0.000 0.312 482 V C -0.353 175.800 176.094 0.098 0.000 1.072 482 V CA -0.743 61.591 62.300 0.057 0.000 0.937 482 V CB 2.085 33.942 31.823 0.057 0.000 1.013 482 V HN 0.730 nan 8.190 nan 0.000 0.430 483 Q N 2.448 122.336 119.800 0.146 0.000 2.503 483 Q HA 0.445 4.780 4.340 -0.008 0.000 0.268 483 Q C -1.213 174.791 176.000 0.006 0.000 0.982 483 Q CA -0.856 55.005 55.803 0.097 0.000 0.907 483 Q CB 1.744 30.510 28.738 0.047 0.000 1.467 483 Q HN 0.770 nan 8.270 nan 0.000 0.394 484 Q N 1.840 121.538 119.800 -0.170 0.000 2.311 484 Q HA 0.441 4.776 4.340 -0.008 0.000 0.272 484 Q C -1.330 174.497 176.000 -0.287 0.000 1.012 484 Q CA -0.308 55.174 55.803 -0.534 0.000 0.891 484 Q CB 1.245 29.610 28.738 -0.622 0.000 1.201 484 Q HN 0.473 nan 8.270 nan 0.000 0.391 485 V N 6.855 126.594 119.914 -0.290 0.000 2.439 485 V HA 0.426 4.541 4.120 -0.008 0.000 0.282 485 V C -1.817 174.175 176.094 -0.171 0.000 1.039 485 V CA -1.694 60.496 62.300 -0.184 0.000 0.913 485 V CB 1.055 32.776 31.823 -0.169 0.000 0.983 485 V HN 0.946 nan 8.190 nan 0.000 0.460 486 P HA 0.222 nan 4.420 nan 0.000 0.272 486 P C -0.510 176.721 177.300 -0.116 0.000 1.240 486 P CA -0.358 62.671 63.100 -0.119 0.000 0.791 486 P CB 0.703 32.342 31.700 -0.102 0.000 0.978 487 A N 1.412 124.165 122.820 -0.112 0.000 2.515 487 A HA 0.414 4.729 4.320 -0.008 0.000 0.263 487 A C 0.964 178.485 177.584 -0.104 0.000 1.096 487 A CA 0.437 52.416 52.037 -0.097 0.000 0.769 487 A CB -1.123 17.826 19.000 -0.085 0.000 1.040 487 A HN 0.619 nan 8.150 nan 0.000 0.505 488 G N 2.319 111.070 108.800 -0.082 0.000 2.955 488 G HA2 0.471 4.426 3.960 -0.008 0.000 0.336 488 G HA3 0.471 4.426 3.960 -0.008 0.000 0.336 488 G C -0.369 174.501 174.900 -0.051 0.000 1.264 488 G CA -0.255 44.801 45.100 -0.073 0.000 1.096 488 G HN 0.753 nan 8.290 nan 0.000 0.486 489 E N 2.552 122.721 120.200 -0.052 0.000 2.103 489 E HA 0.308 4.653 4.350 -0.008 0.000 0.254 489 E C -0.009 176.589 176.600 -0.004 0.000 0.940 489 E CA -0.631 55.756 56.400 -0.021 0.000 0.771 489 E CB 0.102 29.794 29.700 -0.014 0.000 1.153 489 E HN 0.393 nan 8.360 nan 0.000 0.428 490 R N 5.369 125.880 120.500 0.018 0.000 2.360 490 R HA 0.410 4.745 4.340 -0.008 0.000 0.318 490 R C -2.232 174.127 176.300 0.097 0.000 0.950 490 R CA -2.022 54.117 56.100 0.065 0.000 0.837 490 R CB 1.532 31.864 30.300 0.053 0.000 1.165 490 R HN 0.468 nan 8.270 nan 0.000 0.458 491 P HA 0.072 nan 4.420 nan 0.000 0.275 491 P C -0.879 176.588 177.300 0.278 0.000 1.227 491 P CA -0.574 62.644 63.100 0.198 0.000 0.781 491 P CB 0.946 32.831 31.700 0.308 0.000 0.906 492 L N 4.417 125.736 121.223 0.160 0.000 2.282 492 L HA 0.525 4.860 4.340 -0.008 0.000 0.288 492 L C -1.317 175.624 176.870 0.117 0.000 1.033 492 L CA -0.252 54.704 54.840 0.194 0.000 0.807 492 L CB 0.381 42.519 42.059 0.132 0.000 1.209 492 L HN 0.302 nan 8.230 nan 0.000 0.423 493 W N 4.952 126.342 121.300 0.150 0.000 2.736 493 W HA 0.532 5.187 4.660 -0.008 0.000 0.335 493 W C -0.905 175.858 176.519 0.406 0.000 1.059 493 W CA -0.317 57.130 57.345 0.169 0.000 1.226 493 W CB 1.491 31.013 29.460 0.102 0.000 1.416 493 W HN 0.266 nan 8.180 nan 0.000 0.505 494 F N 4.936 124.972 119.950 0.143 0.000 2.427 494 F HA 0.470 4.993 4.527 -0.007 0.000 0.346 494 F C 0.080 175.975 175.800 0.158 0.000 1.120 494 F CA -1.210 56.850 58.000 0.099 0.000 1.033 494 F CB 1.063 40.062 39.000 -0.002 0.000 1.126 494 F HN -0.197 nan 8.300 nan 0.000 0.462 495 I N 3.463 124.221 120.570 0.312 0.000 2.355 495 I HA 0.200 4.365 4.170 -0.008 0.000 0.288 495 I C -0.479 175.742 176.117 0.173 0.000 0.999 495 I CA -0.857 60.609 61.300 0.277 0.000 1.163 495 I CB 1.025 39.190 38.000 0.275 0.000 1.316 495 I HN 0.540 nan 8.210 nan 0.000 0.454 496 C N 5.099 124.494 119.300 0.157 0.000 2.265 496 C HA 0.495 4.951 4.460 -0.008 0.000 0.332 496 C C 1.205 176.228 174.990 0.054 0.000 1.248 496 C CA -0.391 58.675 59.018 0.080 0.000 1.727 496 C CB 0.014 27.786 27.740 0.052 0.000 2.348 496 C HN 0.799 nan 8.230 nan 0.000 0.519 497 S N 1.623 117.325 115.700 0.003 0.000 2.624 497 S HA 0.639 5.104 4.470 -0.008 0.000 0.263 497 S C 0.866 175.449 174.600 -0.029 0.000 1.287 497 S CA -0.166 57.997 58.200 -0.062 0.000 0.990 497 S CB 1.078 64.222 63.200 -0.093 0.000 0.950 497 S HN 0.970 nan 8.310 nan 0.000 0.561 498 G N -0.061 108.728 108.800 -0.018 0.000 3.134 498 G HA2 0.533 4.489 3.960 -0.008 0.000 0.158 498 G HA3 0.533 4.489 3.960 -0.008 0.000 0.158 498 G C -0.417 174.462 174.900 -0.034 0.000 1.334 498 G CA -0.763 44.345 45.100 0.014 0.000 1.001 498 G HN 0.561 nan 8.290 nan 0.000 0.600 499 M N -0.132 119.446 119.600 -0.038 0.000 2.202 499 M HA 0.447 4.922 4.480 -0.008 0.000 0.316 499 M C 1.271 177.600 176.300 0.047 0.000 1.138 499 M CA 1.206 56.486 55.300 -0.033 0.000 1.151 499 M CB 1.170 33.716 32.600 -0.090 0.000 1.422 499 M HN 1.000 nan 8.290 nan 0.000 0.471 500 G N -0.359 108.495 108.800 0.090 0.000 2.175 500 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.244 500 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.244 500 G C 0.625 175.595 174.900 0.117 0.000 0.982 500 G CA 0.497 45.663 45.100 0.111 0.000 0.641 500 G HN 0.853 nan 8.290 nan 0.000 0.527 501 T N -0.551 114.068 114.554 0.108 0.000 3.129 501 T HA 0.343 4.688 4.350 -0.008 0.000 0.251 501 T C 1.152 175.963 174.700 0.185 0.000 1.117 501 T CA 0.927 63.129 62.100 0.171 0.000 1.034 501 T CB 0.125 69.073 68.868 0.134 0.000 0.968 501 T HN 0.873 nan 8.240 nan 0.000 0.526 502 Q N 1.746 121.590 119.800 0.073 0.000 2.394 502 Q HA 0.282 4.617 4.340 -0.008 0.000 0.248 502 Q C -0.503 175.566 176.000 0.115 0.000 0.992 502 Q CA -0.647 55.099 55.803 -0.096 0.000 0.888 502 Q CB 0.774 29.353 28.738 -0.264 0.000 1.257 502 Q HN 0.750 nan 8.270 nan 0.000 0.462 503 W N 0.576 121.744 121.300 -0.220 0.000 3.275 503 W HA 0.407 5.072 4.660 0.007 0.000 0.306 503 W C -1.389 175.178 176.519 0.081 0.000 1.259 503 W CA -1.040 56.282 57.345 -0.037 0.000 1.194 503 W CB 0.565 29.989 29.460 -0.060 0.000 1.375 503 W HN 0.820 nan 8.180 nan 0.000 0.564 504 R N 1.699 122.437 120.500 0.397 0.000 2.404 504 R HA 0.430 4.765 4.340 -0.008 0.000 0.315 504 R C 1.064 177.442 176.300 0.130 0.000 1.032 504 R CA 1.851 58.138 56.100 0.310 0.000 0.992 504 R CB -0.194 30.261 30.300 0.258 0.000 0.959 504 R HN 1.232 nan 8.270 nan 0.000 0.428 505 G N 3.734 112.492 108.800 -0.070 0.000 2.179 505 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.220 505 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.220 505 G C 0.294 174.823 174.900 -0.617 0.000 0.990 505 G CA -0.101 44.887 45.100 -0.186 0.000 0.646 505 G HN 0.618 nan 8.290 nan 0.000 0.517 506 M N 0.753 119.640 119.600 -1.189 0.000 2.273 506 M HA 0.205 4.681 4.480 -0.008 0.000 0.424 506 M C 1.750 177.778 176.300 -0.453 0.000 1.461 506 M CA 2.353 56.926 55.300 -1.211 0.000 0.819 506 M CB -0.076 31.951 32.600 -0.956 0.000 2.023 506 M HN 1.556 nan 8.290 nan 0.000 0.510 507 G N 2.851 111.488 108.800 -0.272 0.000 2.189 507 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.267 507 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.267 507 G C 0.605 175.468 174.900 -0.061 0.000 0.975 507 G CA 0.451 45.500 45.100 -0.085 0.000 0.644 507 G HN 0.703 nan 8.290 nan 0.000 0.537 508 L N 0.446 121.630 121.223 -0.066 0.000 2.201 508 L HA -0.004 4.331 4.340 -0.008 0.000 0.212 508 L C 2.879 179.732 176.870 -0.028 0.000 1.105 508 L CA 1.803 56.635 54.840 -0.013 0.000 0.775 508 L CB -0.418 41.639 42.059 -0.002 0.000 0.913 508 L HN 0.435 nan 8.230 nan 0.000 0.440 509 S N 0.122 115.795 115.700 -0.045 0.000 2.371 509 S HA -0.063 4.402 4.470 -0.008 0.000 0.224 509 S C 1.904 176.406 174.600 -0.163 0.000 1.029 509 S CA 0.708 58.882 58.200 -0.043 0.000 0.978 509 S CB -0.042 63.169 63.200 0.020 0.000 0.833 509 S HN 0.331 nan 8.310 nan 0.000 0.466 510 L N 0.740 121.734 121.223 -0.382 0.000 2.456 510 L HA 0.017 4.352 4.340 -0.008 0.000 0.224 510 L C 2.313 178.817 176.870 -0.610 0.000 1.148 510 L CA 0.463 54.852 54.840 -0.752 0.000 0.825 510 L CB -0.340 40.826 42.059 -1.488 0.000 0.937 510 L HN 0.390 nan 8.230 nan 0.000 0.450 511 M N -0.274 119.196 119.600 -0.217 0.000 2.358 511 M HA -0.154 4.321 4.480 -0.008 0.000 0.264 511 M C 2.134 178.465 176.300 0.050 0.000 1.064 511 M CA 1.571 56.943 55.300 0.120 0.000 1.093 511 M CB -0.343 32.329 32.600 0.121 0.000 1.401 511 M HN 0.056 nan 8.290 nan 0.000 0.440 512 R N -0.599 119.887 120.500 -0.024 0.000 2.193 512 R HA 0.002 4.337 4.340 -0.008 0.000 0.229 512 R C 0.090 176.381 176.300 -0.016 0.000 1.110 512 R CA 0.481 56.582 56.100 0.002 0.000 0.988 512 R CB -0.594 29.716 30.300 0.017 0.000 0.871 512 R HN 0.318 nan 8.270 nan 0.000 0.458 513 L N 1.770 122.944 121.223 -0.082 0.000 2.290 513 L HA 0.048 4.383 4.340 -0.008 0.000 0.284 513 L C 0.726 177.584 176.870 -0.019 0.000 1.078 513 L CA -0.489 54.275 54.840 -0.126 0.000 0.815 513 L CB 1.130 43.039 42.059 -0.250 0.000 1.162 513 L HN -0.017 nan 8.230 nan 0.000 0.435 514 D N 1.644 122.028 120.400 -0.028 0.000 2.117 514 D HA -0.178 4.457 4.640 -0.008 0.000 0.197 514 D C 1.995 178.300 176.300 0.007 0.000 0.987 514 D CA 1.235 55.238 54.000 0.005 0.000 0.829 514 D CB 0.115 40.918 40.800 0.005 0.000 0.961 514 D HN 0.374 nan 8.370 nan 0.000 0.460 515 R N 0.157 120.652 120.500 -0.009 0.000 2.120 515 R HA -0.090 4.245 4.340 -0.008 0.000 0.234 515 R C 1.981 178.286 176.300 0.009 0.000 1.123 515 R CA 0.731 56.828 56.100 -0.004 0.000 0.975 515 R CB -0.938 29.355 30.300 -0.011 0.000 0.866 515 R HN 0.227 nan 8.270 nan 0.000 0.446 516 F N 1.145 121.019 119.950 -0.128 0.000 2.098 516 F HA -0.085 4.438 4.527 -0.008 0.000 0.294 516 F C 2.201 177.938 175.800 -0.105 0.000 1.107 516 F CA 1.904 59.820 58.000 -0.140 0.000 1.234 516 F CB -0.267 38.615 39.000 -0.196 0.000 1.002 516 F HN 0.060 nan 8.300 nan 0.000 0.472 517 R N 0.352 120.903 120.500 0.085 0.000 2.115 517 R HA -0.118 4.217 4.340 -0.008 0.000 0.230 517 R C 1.580 177.823 176.300 -0.094 0.000 1.111 517 R CA 1.907 57.996 56.100 -0.018 0.000 0.976 517 R CB -1.352 28.986 30.300 0.063 0.000 0.870 517 R HN 0.176 nan 8.270 nan 0.000 0.445 518 D N 0.658 121.020 120.400 -0.064 0.000 2.104 518 D HA -0.193 4.442 4.640 -0.008 0.000 0.194 518 D C 1.898 178.131 176.300 -0.112 0.000 0.994 518 D CA 1.786 55.746 54.000 -0.067 0.000 0.830 518 D CB -0.554 40.226 40.800 -0.035 0.000 0.959 518 D HN 0.315 nan 8.370 nan 0.000 0.452 519 S N -0.084 115.519 115.700 -0.162 0.000 2.365 519 S HA -0.138 4.327 4.470 -0.008 0.000 0.225 519 S C 1.995 176.431 174.600 -0.274 0.000 1.039 519 S CA 0.765 58.834 58.200 -0.218 0.000 1.033 519 S CB -0.165 62.861 63.200 -0.290 0.000 0.887 519 S HN 0.114 nan 8.310 nan 0.000 0.447 520 I N 1.286 121.633 120.570 -0.371 0.000 2.315 520 I HA -0.108 4.058 4.170 -0.008 0.000 0.248 520 I C 2.256 178.260 176.117 -0.187 0.000 1.117 520 I CA 1.076 62.179 61.300 -0.329 0.000 1.404 520 I CB -1.221 36.541 38.000 -0.396 0.000 1.071 520 I HN 0.354 nan 8.210 nan 0.000 0.419 521 L N -0.105 121.032 121.223 -0.144 0.000 2.093 521 L HA -0.154 4.181 4.340 -0.008 0.000 0.208 521 L C 2.770 179.590 176.870 -0.084 0.000 1.085 521 L CA 0.915 55.700 54.840 -0.092 0.000 0.755 521 L CB -0.642 41.377 42.059 -0.066 0.000 0.904 521 L HN 0.162 nan 8.230 nan 0.000 0.435 522 R N 0.061 120.506 120.500 -0.092 0.000 2.081 522 R HA -0.123 4.212 4.340 -0.008 0.000 0.235 522 R C 2.331 178.584 176.300 -0.080 0.000 1.131 522 R CA 1.797 57.853 56.100 -0.074 0.000 0.960 522 R CB -0.338 29.920 30.300 -0.071 0.000 0.856 522 R HN 0.319 nan 8.270 nan 0.000 0.436 523 S N 1.104 116.737 115.700 -0.111 0.000 2.368 523 S HA -0.106 4.359 4.470 -0.008 0.000 0.224 523 S C 1.295 175.852 174.600 -0.073 0.000 1.029 523 S CA 1.309 59.447 58.200 -0.103 0.000 0.988 523 S CB -0.252 62.863 63.200 -0.142 0.000 0.838 523 S HN 0.326 nan 8.310 nan 0.000 0.462 524 D N 1.469 121.824 120.400 -0.076 0.000 2.149 524 D HA -0.127 4.508 4.640 -0.008 0.000 0.194 524 D C 1.990 178.260 176.300 -0.050 0.000 1.001 524 D CA 1.041 55.006 54.000 -0.058 0.000 0.849 524 D CB -0.304 40.460 40.800 -0.060 0.000 0.939 524 D HN 0.277 nan 8.370 nan 0.000 0.449 525 E N 0.514 120.683 120.200 -0.051 0.000 2.077 525 E HA -0.090 4.255 4.350 -0.008 0.000 0.193 525 E C 2.148 178.723 176.600 -0.041 0.000 0.989 525 E CA 0.958 57.331 56.400 -0.047 0.000 0.800 525 E CB -0.556 29.120 29.700 -0.040 0.000 0.746 525 E HN 0.281 nan 8.360 nan 0.000 0.452 526 A N 0.685 123.489 122.820 -0.027 0.000 1.978 526 A HA -0.127 4.188 4.320 -0.008 0.000 0.220 526 A C 2.160 179.758 177.584 0.025 0.000 1.170 526 A CA 1.491 53.529 52.037 0.002 0.000 0.636 526 A CB -0.102 18.901 19.000 0.005 0.000 0.810 526 A HN 0.143 nan 8.150 nan 0.000 0.448 527 V N -1.143 118.773 119.914 0.004 0.000 3.319 527 V HA 0.143 4.259 4.120 -0.008 0.000 0.317 527 V C 2.427 178.505 176.094 -0.027 0.000 1.411 527 V CA 0.852 63.180 62.300 0.046 0.000 1.112 527 V CB -0.331 31.505 31.823 0.022 0.000 1.031 527 V HN 0.642 nan 8.190 nan 0.000 0.448 528 K N 1.715 122.066 120.400 -0.081 0.000 2.044 528 K HA -0.070 4.245 4.320 -0.008 0.000 0.210 528 K C -0.594 175.900 176.600 -0.176 0.000 1.049 528 K CA 1.763 57.988 56.287 -0.104 0.000 0.927 528 K CB -2.079 30.364 32.500 -0.095 0.000 0.713 528 K HN 0.626 nan 8.250 nan 0.000 0.443 529 P HA 0.353 nan 4.420 nan 0.000 0.274 529 P C 0.138 177.017 177.300 -0.701 0.000 1.246 529 P CA -0.126 62.627 63.100 -0.579 0.000 0.795 529 P CB 0.428 31.612 31.700 -0.860 0.000 1.006 530 F N -2.112 117.743 119.950 -0.159 0.000 2.571 530 F HA -0.232 4.290 4.527 -0.008 0.000 0.515 530 F C 1.329 177.088 175.800 -0.069 0.000 0.532 530 F CA 0.776 58.673 58.000 -0.172 0.000 1.158 530 F CB -2.549 36.138 39.000 -0.522 0.000 1.848 530 F HN 0.645 nan 8.300 nan 0.000 0.266 531 G N 1.330 110.145 108.800 0.026 0.000 2.272 531 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.280 531 G HA3 -0.182 3.773 3.960 -0.008 0.000 0.280 531 G C -0.439 174.485 174.900 0.040 0.000 1.067 531 G CA 0.313 45.426 45.100 0.020 0.000 0.902 531 G HN 0.570 nan 8.290 nan 0.000 0.500 532 L N -1.429 119.815 121.223 0.036 0.000 2.370 532 L HA 0.932 5.267 4.340 -0.008 0.000 0.266 532 L C 0.261 177.118 176.870 -0.022 0.000 1.002 532 L CA -0.704 54.144 54.840 0.012 0.000 0.818 532 L CB 2.157 44.248 42.059 0.054 0.000 1.325 532 L HN 0.256 nan 8.230 nan 0.000 0.418 533 K N 1.166 121.536 120.400 -0.051 0.000 2.502 533 K HA 0.532 4.847 4.320 -0.008 0.000 0.254 533 K C 0.287 176.846 176.600 -0.067 0.000 0.947 533 K CA -0.538 55.716 56.287 -0.055 0.000 0.834 533 K CB 1.340 33.807 32.500 -0.054 0.000 1.112 533 K HN 0.435 nan 8.250 nan 0.000 0.427 534 V N 1.388 121.270 119.914 -0.053 0.000 2.255 534 V HA -0.314 3.801 4.120 -0.008 0.000 0.247 534 V C 2.930 178.998 176.094 -0.043 0.000 1.051 534 V CA 3.123 65.397 62.300 -0.043 0.000 1.018 534 V CB -0.462 31.333 31.823 -0.048 0.000 0.641 534 V HN 1.053 nan 8.190 nan 0.000 0.445 535 S N 0.619 116.287 115.700 -0.053 0.000 2.389 535 S HA -0.377 4.088 4.470 -0.008 0.000 0.231 535 S C 2.084 176.660 174.600 -0.039 0.000 1.052 535 S CA 2.438 60.613 58.200 -0.041 0.000 1.053 535 S CB -0.856 62.318 63.200 -0.043 0.000 0.886 535 S HN 0.761 nan 8.310 nan 0.000 0.456 536 Q N 1.223 120.987 119.800 -0.060 0.000 2.187 536 Q HA 0.344 4.679 4.340 -0.008 0.000 0.199 536 Q C 2.329 178.262 176.000 -0.111 0.000 0.957 536 Q CA 1.214 56.973 55.803 -0.074 0.000 0.857 536 Q CB -1.041 27.649 28.738 -0.080 0.000 0.929 536 Q HN 0.747 nan 8.270 nan 0.000 0.453 537 L N -0.019 121.121 121.223 -0.138 0.000 2.017 537 L HA -0.175 4.160 4.340 -0.008 0.000 0.208 537 L C 2.734 179.548 176.870 -0.094 0.000 1.073 537 L CA 1.341 56.051 54.840 -0.217 0.000 0.745 537 L CB -0.525 41.429 42.059 -0.175 0.000 0.894 537 L HN 0.396 nan 8.230 nan 0.000 0.432 538 L N -0.500 120.751 121.223 0.047 0.000 2.012 538 L HA -0.268 4.067 4.340 -0.008 0.000 0.210 538 L C 2.519 179.396 176.870 0.013 0.000 1.073 538 L CA 1.420 56.309 54.840 0.082 0.000 0.748 538 L CB -0.580 41.502 42.059 0.038 0.000 0.891 538 L HN 0.313 nan 8.230 nan 0.000 0.431 539 L N -0.615 120.597 121.223 -0.019 0.000 2.291 539 L HA -0.063 4.272 4.340 -0.008 0.000 0.214 539 L C 1.570 178.419 176.870 -0.036 0.000 1.120 539 L CA -0.069 54.758 54.840 -0.021 0.000 0.799 539 L CB -0.198 41.848 42.059 -0.022 0.000 0.925 539 L HN 0.123 nan 8.230 nan 0.000 0.446 540 S N -0.179 115.475 115.700 -0.076 0.000 2.626 540 S HA -0.074 4.391 4.470 -0.008 0.000 0.303 540 S C 1.366 175.933 174.600 -0.055 0.000 1.256 540 S CA 0.279 58.422 58.200 -0.094 0.000 1.069 540 S CB 0.420 63.509 63.200 -0.186 0.000 0.807 540 S HN 0.444 nan 8.310 nan 0.000 0.500 541 T N 1.158 115.693 114.554 -0.033 0.000 3.144 541 T HA 0.141 4.486 4.350 -0.008 0.000 0.249 541 T C 0.206 174.899 174.700 -0.010 0.000 1.089 541 T CA -0.392 61.704 62.100 -0.007 0.000 0.989 541 T CB -0.087 68.783 68.868 0.003 0.000 0.992 541 T HN 0.553 nan 8.240 nan 0.000 0.540 542 D N 1.834 122.211 120.400 -0.039 0.000 2.325 542 D HA 0.119 4.755 4.640 -0.008 0.000 0.251 542 D C 0.680 176.962 176.300 -0.030 0.000 1.196 542 D CA -0.117 53.861 54.000 -0.037 0.000 0.866 542 D CB 1.343 42.110 40.800 -0.056 0.000 1.101 542 D HN 0.192 nan 8.370 nan 0.000 0.476 543 E N 1.170 121.375 120.200 0.007 0.000 2.171 543 E HA -0.185 4.160 4.350 -0.008 0.000 0.197 543 E C 1.646 178.271 176.600 0.042 0.000 0.997 543 E CA 1.274 57.698 56.400 0.040 0.000 0.810 543 E CB -0.037 29.688 29.700 0.042 0.000 0.738 543 E HN 0.446 nan 8.360 nan 0.000 0.467 544 S N -0.862 114.844 115.700 0.011 0.000 2.577 544 S HA 0.055 4.520 4.470 -0.008 0.000 0.219 544 S C 1.733 176.323 174.600 -0.017 0.000 0.962 544 S CA 0.490 58.698 58.200 0.014 0.000 0.921 544 S CB 0.040 63.243 63.200 0.004 0.000 0.789 544 S HN 0.226 nan 8.310 nan 0.000 0.497 545 T N 0.818 115.313 114.554 -0.098 0.000 2.720 545 T HA -0.025 4.320 4.350 -0.008 0.000 0.268 545 T C 0.775 175.370 174.700 -0.175 0.000 1.037 545 T CA 1.244 63.226 62.100 -0.197 0.000 1.144 545 T CB -0.591 67.993 68.868 -0.473 0.000 0.864 545 T HN 0.580 nan 8.240 nan 0.000 0.444 546 F N 0.904 120.920 119.950 0.110 0.000 2.731 546 F HA 0.251 4.773 4.527 -0.009 0.000 0.304 546 F C 1.612 177.449 175.800 0.061 0.000 1.133 546 F CA -0.463 57.598 58.000 0.102 0.000 1.380 546 F CB 0.093 39.140 39.000 0.079 0.000 1.079 546 F HN 0.131 nan 8.300 nan 0.000 0.550 547 D N -0.325 120.156 120.400 0.136 0.000 2.269 547 D HA -0.130 4.506 4.640 -0.008 0.000 0.208 547 D C 0.785 177.080 176.300 -0.009 0.000 0.963 547 D CA 0.848 54.888 54.000 0.066 0.000 0.864 547 D CB -0.205 40.612 40.800 0.028 0.000 0.936 547 D HN 0.178 nan 8.370 nan 0.000 0.505 548 D N 0.767 121.122 120.400 -0.076 0.000 2.343 548 D HA -0.018 4.617 4.640 -0.008 0.000 0.255 548 D C 1.378 177.575 176.300 -0.171 0.000 1.187 548 D CA -0.209 53.651 54.000 -0.233 0.000 0.875 548 D CB 1.032 41.455 40.800 -0.628 0.000 1.136 548 D HN 0.047 nan 8.370 nan 0.000 0.469 549 I N 3.952 124.381 120.570 -0.235 0.000 2.361 549 I HA -0.257 3.908 4.170 -0.008 0.000 0.251 549 I C 1.610 177.457 176.117 -0.451 0.000 1.133 549 I CA 0.909 61.974 61.300 -0.390 0.000 1.413 549 I CB 0.396 38.107 38.000 -0.481 0.000 1.073 549 I HN 0.289 nan 8.210 nan 0.000 0.424 550 V N 0.750 120.487 119.914 -0.295 0.000 2.283 550 V HA -0.286 3.829 4.120 -0.008 0.000 0.243 550 V C 2.231 178.390 176.094 0.109 0.000 1.039 550 V CA 2.163 64.365 62.300 -0.164 0.000 1.016 550 V CB -1.201 30.500 31.823 -0.202 0.000 0.650 550 V HN 0.487 nan 8.190 nan 0.000 0.449 551 H N 0.092 119.172 119.070 0.018 0.000 2.265 551 H HA -0.205 4.346 4.556 -0.009 0.000 0.293 551 H C 2.626 178.126 175.328 0.286 0.000 1.089 551 H CA 1.625 57.750 56.048 0.128 0.000 1.244 551 H CB -0.111 29.685 29.762 0.056 0.000 1.355 551 H HN 0.371 nan 8.280 nan 0.000 0.485 552 S N 0.563 116.515 115.700 0.420 0.000 2.354 552 S HA -0.161 4.304 4.470 -0.008 0.000 0.219 552 S C 1.900 176.696 174.600 0.327 0.000 1.035 552 S CA 1.247 59.650 58.200 0.338 0.000 1.037 552 S CB -0.416 62.960 63.200 0.293 0.000 0.956 552 S HN 0.201 nan 8.310 nan 0.000 0.428 553 F N 1.571 121.551 119.950 0.051 0.000 2.087 553 F HA -0.133 4.388 4.527 -0.010 0.000 0.299 553 F C 2.511 178.317 175.800 0.011 0.000 1.100 553 F CA 0.251 58.255 58.000 0.007 0.000 1.226 553 F CB -1.460 37.533 39.000 -0.012 0.000 0.983 553 F HN 0.005 nan 8.300 nan 0.000 0.479 554 V N -0.733 119.329 119.914 0.246 0.000 2.343 554 V HA -0.283 3.832 4.120 -0.008 0.000 0.247 554 V C 2.311 178.452 176.094 0.078 0.000 1.051 554 V CA 2.137 64.522 62.300 0.141 0.000 1.036 554 V CB -0.907 31.007 31.823 0.151 0.000 0.654 554 V HN 0.301 nan 8.190 nan 0.000 0.451 555 S N -0.000 115.762 115.700 0.104 0.000 2.387 555 S HA -0.038 4.427 4.470 -0.008 0.000 0.226 555 S C 1.892 176.458 174.600 -0.058 0.000 1.026 555 S CA 1.224 59.440 58.200 0.027 0.000 0.972 555 S CB -0.306 62.945 63.200 0.085 0.000 0.814 555 S HN 0.456 nan 8.310 nan 0.000 0.477 556 L N 1.234 122.427 121.223 -0.049 0.000 1.989 556 L HA -0.156 4.180 4.340 -0.008 0.000 0.211 556 L C 2.746 179.581 176.870 -0.058 0.000 1.071 556 L CA 1.451 56.252 54.840 -0.065 0.000 0.749 556 L CB -1.566 40.464 42.059 -0.050 0.000 0.890 556 L HN 0.290 nan 8.230 nan 0.000 0.431 557 T N 0.007 114.531 114.554 -0.050 0.000 2.746 557 T HA -0.179 4.166 4.350 -0.008 0.000 0.267 557 T C 2.033 176.667 174.700 -0.110 0.000 1.039 557 T CA 1.355 63.413 62.100 -0.070 0.000 1.142 557 T CB -0.305 68.534 68.868 -0.048 0.000 0.866 557 T HN 0.455 nan 8.240 nan 0.000 0.444 558 A N 1.144 123.899 122.820 -0.108 0.000 1.902 558 A HA -0.032 4.283 4.320 -0.008 0.000 0.217 558 A C 2.309 179.774 177.584 -0.198 0.000 1.181 558 A CA 1.261 53.197 52.037 -0.168 0.000 0.623 558 A CB -0.779 18.135 19.000 -0.142 0.000 0.818 558 A HN 0.521 nan 8.150 nan 0.000 0.443 559 I N -0.532 119.964 120.570 -0.124 0.000 2.252 559 I HA -0.299 3.866 4.170 -0.008 0.000 0.245 559 I C 2.742 178.851 176.117 -0.012 0.000 1.102 559 I CA 1.435 62.709 61.300 -0.044 0.000 1.385 559 I CB -0.460 37.551 38.000 0.017 0.000 1.064 559 I HN 0.463 nan 8.210 nan 0.000 0.414 560 Q N 0.499 120.275 119.800 -0.041 0.000 2.170 560 Q HA -0.184 4.151 4.340 -0.008 0.000 0.203 560 Q C 2.290 178.259 176.000 -0.051 0.000 0.976 560 Q CA 1.419 57.206 55.803 -0.026 0.000 0.858 560 Q CB -0.097 28.624 28.738 -0.027 0.000 0.907 560 Q HN 0.550 nan 8.270 nan 0.000 0.433 561 I N 0.280 120.756 120.570 -0.156 0.000 2.353 561 I HA -0.162 4.003 4.170 -0.008 0.000 0.248 561 I C 2.333 178.350 176.117 -0.167 0.000 1.119 561 I CA 1.034 62.163 61.300 -0.286 0.000 1.417 561 I CB -0.528 37.121 38.000 -0.583 0.000 1.078 561 I HN 0.237 nan 8.210 nan 0.000 0.421 562 G N 1.219 109.898 108.800 -0.202 0.000 2.480 562 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.216 562 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.216 562 G C 1.671 176.612 174.900 0.068 0.000 1.200 562 G CA 0.641 45.634 45.100 -0.179 0.000 0.782 562 G HN 0.251 nan 8.290 nan 0.000 0.554 563 L N 0.139 121.426 121.223 0.107 0.000 2.021 563 L HA -0.160 4.175 4.340 -0.008 0.000 0.215 563 L C 2.925 179.831 176.870 0.059 0.000 1.074 563 L CA 1.124 56.000 54.840 0.060 0.000 0.760 563 L CB -0.519 41.570 42.059 0.051 0.000 0.889 563 L HN 0.213 nan 8.230 nan 0.000 0.433 564 I N -0.274 120.344 120.570 0.080 0.000 2.264 564 I HA -0.301 3.864 4.170 -0.008 0.000 0.248 564 I C 2.153 178.381 176.117 0.185 0.000 1.111 564 I CA 1.209 62.609 61.300 0.168 0.000 1.382 564 I CB -0.424 37.758 38.000 0.303 0.000 1.060 564 I HN 0.286 nan 8.210 nan 0.000 0.418 565 D N 0.820 121.315 120.400 0.160 0.000 2.097 565 D HA -0.132 4.503 4.640 -0.008 0.000 0.195 565 D C 2.377 178.728 176.300 0.085 0.000 0.989 565 D CA 1.236 55.311 54.000 0.124 0.000 0.827 565 D CB -0.324 40.520 40.800 0.072 0.000 0.966 565 D HN 0.287 nan 8.370 nan 0.000 0.456 566 L N 0.420 121.684 121.223 0.068 0.000 2.012 566 L HA -0.163 4.172 4.340 -0.008 0.000 0.210 566 L C 2.612 179.557 176.870 0.124 0.000 1.073 566 L CA 0.805 55.682 54.840 0.061 0.000 0.748 566 L CB -0.457 41.583 42.059 -0.031 0.000 0.891 566 L HN 0.067 nan 8.230 nan 0.000 0.431 567 L N -0.762 120.545 121.223 0.140 0.000 2.046 567 L HA -0.175 4.160 4.340 -0.008 0.000 0.208 567 L C 2.715 179.664 176.870 0.133 0.000 1.077 567 L CA 1.353 56.272 54.840 0.132 0.000 0.747 567 L CB -0.638 41.475 42.059 0.089 0.000 0.896 567 L HN 0.295 nan 8.230 nan 0.000 0.432 568 S N -0.871 114.907 115.700 0.129 0.000 2.402 568 S HA -0.201 4.264 4.470 -0.008 0.000 0.229 568 S C 2.022 176.656 174.600 0.057 0.000 1.021 568 S CA 1.152 59.404 58.200 0.087 0.000 0.974 568 S CB -0.778 62.459 63.200 0.061 0.000 0.800 568 S HN 0.527 nan 8.310 nan 0.000 0.484 569 C N 1.513 120.847 119.300 0.057 0.000 2.430 569 C HA 0.188 4.643 4.460 -0.008 0.000 0.288 569 C C 1.863 176.876 174.990 0.038 0.000 1.448 569 C CA 0.486 59.528 59.018 0.038 0.000 1.784 569 C CB -1.508 26.249 27.740 0.028 0.000 1.776 569 C HN 0.555 nan 8.230 nan 0.000 0.547 570 M N -0.310 119.319 119.600 0.049 0.000 2.404 570 M HA 0.242 4.718 4.480 -0.008 0.000 0.271 570 M C 1.328 177.651 176.300 0.038 0.000 1.128 570 M CA 0.800 56.125 55.300 0.042 0.000 0.982 570 M CB 0.218 32.844 32.600 0.043 0.000 1.445 570 M HN 0.373 nan 8.290 nan 0.000 0.495 571 G N 1.737 110.560 108.800 0.037 0.000 2.160 571 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.244 571 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.244 571 G C -0.180 174.736 174.900 0.027 0.000 1.022 571 G CA -0.263 44.852 45.100 0.024 0.000 0.741 571 G HN 0.444 nan 8.290 nan 0.000 0.508 572 L N 0.782 122.040 121.223 0.059 0.000 2.295 572 L HA 0.391 4.726 4.340 -0.008 0.000 0.288 572 L C 1.132 178.033 176.870 0.052 0.000 1.079 572 L CA -0.542 54.348 54.840 0.084 0.000 0.830 572 L CB 0.851 43.012 42.059 0.170 0.000 1.200 572 L HN 0.283 nan 8.230 nan 0.000 0.438 573 R N 6.441 126.914 120.500 -0.045 0.000 2.265 573 R HA 0.421 4.756 4.340 -0.008 0.000 0.319 573 R C -2.383 173.744 176.300 -0.288 0.000 1.006 573 R CA -1.557 54.443 56.100 -0.167 0.000 0.880 573 R CB 1.184 31.396 30.300 -0.146 0.000 1.077 573 R HN 0.264 nan 8.270 nan 0.000 0.454 574 P HA 0.050 nan 4.420 nan 0.000 0.271 574 P C -0.649 176.326 177.300 -0.543 0.000 1.216 574 P CA -0.092 62.560 63.100 -0.746 0.000 0.776 574 P CB 0.963 31.860 31.700 -1.338 0.000 0.881 575 D N 0.837 120.926 120.400 -0.519 0.000 2.249 575 D HA 0.056 4.691 4.640 -0.008 0.000 0.205 575 D C 1.060 176.843 176.300 -0.861 0.000 0.962 575 D CA 0.985 54.676 54.000 -0.515 0.000 0.860 575 D CB 0.467 41.071 40.800 -0.327 0.000 0.955 575 D HN 0.539 nan 8.370 nan 0.000 0.505 576 G N 0.269 108.223 108.800 -1.410 0.000 2.690 576 G HA2 0.621 4.576 3.960 -0.008 0.000 0.293 576 G HA3 0.621 4.576 3.960 -0.008 0.000 0.293 576 G C -1.360 172.978 174.900 -0.936 0.000 1.399 576 G CA -0.587 43.419 45.100 -1.824 0.000 0.890 576 G HN -0.009 nan 8.290 nan 0.000 0.485 577 I N 0.014 120.341 120.570 -0.405 0.000 2.656 577 I HA 0.580 4.745 4.170 -0.008 0.000 0.292 577 I C -0.932 175.311 176.117 0.209 0.000 1.144 577 I CA -1.159 60.087 61.300 -0.090 0.000 1.038 577 I CB 2.563 40.368 38.000 -0.324 0.000 1.244 577 I HN 0.256 nan 8.210 nan 0.000 0.420 578 V N 3.282 123.371 119.914 0.291 0.000 2.777 578 V HA 0.745 4.861 4.120 -0.008 0.000 0.306 578 V C 0.069 176.398 176.094 0.391 0.000 1.112 578 V CA -0.500 62.051 62.300 0.418 0.000 0.917 578 V CB 1.836 33.925 31.823 0.443 0.000 1.018 578 V HN 0.940 nan 8.190 nan 0.000 0.426 579 G N 1.002 110.060 108.800 0.430 0.000 2.489 579 G HA2 0.638 4.593 3.960 -0.008 0.000 0.327 579 G HA3 0.638 4.593 3.960 -0.008 0.000 0.327 579 G C -1.378 173.694 174.900 0.286 0.000 1.189 579 G CA -0.438 44.852 45.100 0.316 0.000 0.962 579 G HN 0.757 nan 8.290 nan 0.000 0.486 580 H N 0.489 119.546 119.070 -0.020 0.000 2.727 580 H HA 0.382 4.934 4.556 -0.006 0.000 0.330 580 H C 1.095 176.344 175.328 -0.132 0.000 0.986 580 H CA 0.341 56.261 56.048 -0.213 0.000 1.251 580 H CB 1.399 30.848 29.762 -0.523 0.000 1.493 580 H HN 0.938 nan 8.280 nan 0.000 0.515 581 S N 3.290 118.789 115.700 -0.336 0.000 4.137 581 S HA -0.396 4.069 4.470 -0.008 0.000 0.541 581 S C 1.519 176.103 174.600 -0.026 0.000 1.855 581 S CA 1.372 59.493 58.200 -0.131 0.000 4.197 581 S CB -1.062 62.144 63.200 0.009 0.000 0.627 581 S HN 0.526 nan 8.310 nan 0.000 0.490 582 L N 3.504 124.657 121.223 -0.118 0.000 2.127 582 L HA 0.157 4.493 4.340 -0.008 0.000 0.211 582 L C 2.684 179.509 176.870 -0.074 0.000 1.089 582 L CA 2.673 57.397 54.840 -0.193 0.000 0.757 582 L CB -1.488 40.268 42.059 -0.505 0.000 0.899 582 L HN 0.857 nan 8.230 nan 0.000 0.434 583 G N -1.117 107.663 108.800 -0.033 0.000 2.517 583 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.222 583 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.222 583 G C 1.451 176.393 174.900 0.071 0.000 1.109 583 G CA 0.877 45.988 45.100 0.018 0.000 0.746 583 G HN 0.567 nan 8.290 nan 0.000 0.576 584 E N -0.262 120.028 120.200 0.151 0.000 2.268 584 E HA -0.044 4.301 4.350 -0.008 0.000 0.195 584 E C 2.598 179.355 176.600 0.261 0.000 0.995 584 E CA 0.350 56.943 56.400 0.322 0.000 0.836 584 E CB 0.020 30.009 29.700 0.480 0.000 0.763 584 E HN 0.389 nan 8.360 nan 0.000 0.491 585 V N 1.347 121.348 119.914 0.145 0.000 2.229 585 V HA -0.285 3.830 4.120 -0.008 0.000 0.243 585 V C 2.419 178.529 176.094 0.027 0.000 1.042 585 V CA 1.923 64.288 62.300 0.108 0.000 1.000 585 V CB -0.810 31.052 31.823 0.067 0.000 0.637 585 V HN 0.306 nan 8.190 nan 0.000 0.446 586 A N -0.882 121.934 122.820 -0.008 0.000 1.927 586 A HA -0.343 3.972 4.320 -0.008 0.000 0.220 586 A C 2.340 179.873 177.584 -0.083 0.000 1.185 586 A CA 2.560 54.588 52.037 -0.016 0.000 0.639 586 A CB -1.372 17.620 19.000 -0.014 0.000 0.820 586 A HN 0.630 nan 8.150 nan 0.000 0.451 587 C N -1.223 117.929 119.300 -0.247 0.000 2.403 587 C HA -0.055 4.400 4.460 -0.008 0.000 0.277 587 C C 2.971 177.372 174.990 -0.982 0.000 1.248 587 C CA 0.703 59.306 59.018 -0.691 0.000 1.762 587 C CB -1.742 25.346 27.740 -1.087 0.000 2.014 587 C HN 0.743 nan 8.230 nan 0.000 0.486 588 G N -1.591 106.781 108.800 -0.713 0.000 2.418 588 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.217 588 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.217 588 G C 1.384 176.197 174.900 -0.145 0.000 1.158 588 G CA 0.964 45.850 45.100 -0.357 0.000 0.771 588 G HN 0.613 nan 8.290 nan 0.000 0.545 589 Y N 1.796 121.989 120.300 -0.178 0.000 2.145 589 Y HA -0.030 4.515 4.550 -0.008 0.000 0.286 589 Y C 2.956 178.779 175.900 -0.128 0.000 1.145 589 Y CA 1.779 59.813 58.100 -0.110 0.000 1.148 589 Y CB -0.183 38.233 38.460 -0.073 0.000 0.981 589 Y HN 0.243 nan 8.280 nan 0.000 0.507 590 A N -0.650 122.104 122.820 -0.110 0.000 2.019 590 A HA -0.199 4.116 4.320 -0.008 0.000 0.219 590 A C 1.710 179.111 177.584 -0.306 0.000 1.164 590 A CA 1.956 53.884 52.037 -0.182 0.000 0.644 590 A CB -0.717 18.259 19.000 -0.040 0.000 0.805 590 A HN 0.586 nan 8.150 nan 0.000 0.449 591 D N -2.014 118.185 120.400 -0.335 0.000 2.348 591 D HA 0.235 4.870 4.640 -0.008 0.000 0.211 591 D C 1.264 177.454 176.300 -0.183 0.000 0.998 591 D CA 1.208 55.051 54.000 -0.263 0.000 0.873 591 D CB -0.010 40.656 40.800 -0.223 0.000 0.925 591 D HN 0.519 nan 8.370 nan 0.000 0.524 592 G N -0.787 107.886 108.800 -0.212 0.000 2.136 592 G HA2 -0.326 3.629 3.960 -0.008 0.000 0.242 592 G HA3 -0.326 3.629 3.960 -0.008 0.000 0.242 592 G C 1.297 176.148 174.900 -0.081 0.000 0.989 592 G CA 0.462 45.461 45.100 -0.169 0.000 0.682 592 G HN 0.399 nan 8.290 nan 0.000 0.522 593 C N -0.353 118.926 119.300 -0.034 0.000 2.505 593 C HA 0.504 4.959 4.460 -0.008 0.000 0.279 593 C C 1.365 176.380 174.990 0.041 0.000 1.316 593 C CA 0.435 59.472 59.018 0.032 0.000 1.720 593 C CB -0.767 27.048 27.740 0.125 0.000 2.050 593 C HN 0.488 nan 8.230 nan 0.000 0.493 594 L N 1.674 122.930 121.223 0.054 0.000 2.329 594 L HA 0.405 4.740 4.340 -0.008 0.000 0.279 594 L C 0.467 177.417 176.870 0.132 0.000 1.014 594 L CA -0.006 54.893 54.840 0.098 0.000 0.814 594 L CB 1.472 43.611 42.059 0.132 0.000 1.257 594 L HN 0.245 nan 8.230 nan 0.000 0.424 595 S N 0.749 116.530 115.700 0.134 0.000 2.608 595 S HA 0.042 4.507 4.470 -0.008 0.000 0.261 595 S C 0.768 175.530 174.600 0.270 0.000 1.314 595 S CA -0.299 58.009 58.200 0.180 0.000 0.992 595 S CB 1.217 64.484 63.200 0.112 0.000 0.935 595 S HN 0.782 nan 8.310 nan 0.000 0.564 596 Q N 0.150 120.123 119.800 0.287 0.000 2.061 596 Q HA -0.202 4.133 4.340 -0.008 0.000 0.204 596 Q C 2.089 178.091 176.000 0.004 0.000 0.984 596 Q CA 1.785 57.606 55.803 0.029 0.000 0.846 596 Q CB -0.224 28.499 28.738 -0.025 0.000 0.902 596 Q HN 0.896 nan 8.270 nan 0.000 0.421 597 E N -0.025 120.204 120.200 0.049 0.000 2.072 597 E HA -0.200 4.145 4.350 -0.008 0.000 0.191 597 E C 1.783 178.430 176.600 0.079 0.000 0.985 597 E CA 1.017 57.446 56.400 0.048 0.000 0.801 597 E CB 0.113 29.846 29.700 0.055 0.000 0.750 597 E HN 0.429 nan 8.360 nan 0.000 0.452 598 E N 0.114 120.373 120.200 0.098 0.000 2.051 598 E HA -0.194 4.151 4.350 -0.008 0.000 0.192 598 E C 2.019 178.691 176.600 0.121 0.000 0.991 598 E CA 0.997 57.470 56.400 0.121 0.000 0.799 598 E CB -0.112 29.659 29.700 0.119 0.000 0.748 598 E HN 0.242 nan 8.360 nan 0.000 0.449 599 A N 0.793 123.671 122.820 0.097 0.000 1.877 599 A HA -0.150 4.165 4.320 -0.008 0.000 0.216 599 A C 2.485 180.096 177.584 0.045 0.000 1.186 599 A CA 1.261 53.341 52.037 0.071 0.000 0.620 599 A CB -0.657 18.361 19.000 0.030 0.000 0.822 599 A HN 0.126 nan 8.150 nan 0.000 0.443 600 V N -0.003 119.918 119.914 0.012 0.000 2.358 600 V HA -0.209 3.906 4.120 -0.008 0.000 0.246 600 V C 2.536 178.667 176.094 0.062 0.000 1.047 600 V CA 1.775 64.080 62.300 0.009 0.000 1.035 600 V CB -0.638 31.168 31.823 -0.028 0.000 0.658 600 V HN 0.556 nan 8.190 nan 0.000 0.452 601 L N -0.107 121.169 121.223 0.088 0.000 2.141 601 L HA -0.130 4.205 4.340 -0.008 0.000 0.209 601 L C 2.717 179.729 176.870 0.237 0.000 1.094 601 L CA 1.320 56.232 54.840 0.120 0.000 0.763 601 L CB -0.741 41.436 42.059 0.197 0.000 0.908 601 L HN 0.377 nan 8.230 nan 0.000 0.437 602 A N 0.244 123.200 122.820 0.227 0.000 1.908 602 A HA -0.234 4.081 4.320 -0.008 0.000 0.218 602 A C 2.534 180.243 177.584 0.208 0.000 1.181 602 A CA 1.890 54.072 52.037 0.241 0.000 0.627 602 A CB -0.687 18.426 19.000 0.189 0.000 0.818 602 A HN 0.415 nan 8.150 nan 0.000 0.445 603 A N -1.561 121.348 122.820 0.149 0.000 1.933 603 A HA -0.104 4.211 4.320 -0.008 0.000 0.218 603 A C 2.144 179.834 177.584 0.178 0.000 1.175 603 A CA 1.700 53.825 52.037 0.146 0.000 0.628 603 A CB -0.808 18.250 19.000 0.097 0.000 0.814 603 A HN 0.793 nan 8.150 nan 0.000 0.444 604 Y N -1.273 119.002 120.300 -0.042 0.000 2.114 604 Y HA -0.246 4.299 4.550 -0.008 0.000 0.284 604 Y C 2.183 177.939 175.900 -0.241 0.000 1.143 604 Y CA 1.949 59.900 58.100 -0.248 0.000 1.135 604 Y CB -0.522 37.581 38.460 -0.595 0.000 0.980 604 Y HN 0.430 nan 8.280 nan 0.000 0.499 605 W N 0.551 121.848 121.300 -0.005 0.000 2.381 605 W HA -0.118 4.537 4.660 -0.008 0.000 0.301 605 W C 2.818 179.292 176.519 -0.076 0.000 1.205 605 W CA 1.374 58.666 57.345 -0.088 0.000 1.285 605 W CB -0.379 29.121 29.460 0.067 0.000 1.133 605 W HN -0.063 nan 8.180 nan 0.000 0.521 606 R N 0.531 121.191 120.500 0.266 0.000 2.113 606 R HA -0.194 4.141 4.340 -0.008 0.000 0.244 606 R C 2.310 178.730 176.300 0.201 0.000 1.142 606 R CA 2.257 58.508 56.100 0.252 0.000 0.953 606 R CB -1.026 29.447 30.300 0.288 0.000 0.860 606 R HN 0.263 nan 8.270 nan 0.000 0.438 607 G N -0.543 108.317 108.800 0.099 0.000 2.394 607 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.214 607 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.214 607 G C 1.320 176.063 174.900 -0.262 0.000 1.176 607 G CA 0.639 45.603 45.100 -0.227 0.000 0.786 607 G HN 0.358 nan 8.290 nan 0.000 0.533 608 Q N 0.028 119.600 119.800 -0.379 0.000 2.079 608 Q HA -0.080 4.255 4.340 -0.008 0.000 0.200 608 Q C 2.496 178.458 176.000 -0.064 0.000 0.974 608 Q CA 1.681 57.269 55.803 -0.358 0.000 0.840 608 Q CB -0.907 27.389 28.738 -0.736 0.000 0.898 608 Q HN 0.408 nan 8.270 nan 0.000 0.430 609 C N -0.287 119.049 119.300 0.060 0.000 2.413 609 C HA -0.127 4.328 4.460 -0.008 0.000 0.276 609 C C 2.505 177.529 174.990 0.056 0.000 1.236 609 C CA 0.798 59.878 59.018 0.103 0.000 1.735 609 C CB -1.142 26.676 27.740 0.130 0.000 2.031 609 C HN 0.577 nan 8.230 nan 0.000 0.474 610 I N 0.676 121.267 120.570 0.033 0.000 2.142 610 I HA -0.248 3.917 4.170 -0.008 0.000 0.240 610 I C 2.666 178.771 176.117 -0.020 0.000 1.078 610 I CA 1.699 63.010 61.300 0.018 0.000 1.343 610 I CB -0.618 37.397 38.000 0.025 0.000 1.046 610 I HN 0.349 nan 8.210 nan 0.000 0.405 611 K N 1.114 121.472 120.400 -0.069 0.000 2.034 611 K HA -0.279 4.036 4.320 -0.008 0.000 0.214 611 K C 1.971 178.586 176.600 0.025 0.000 1.051 611 K CA 2.125 58.363 56.287 -0.082 0.000 0.931 611 K CB -0.138 32.289 32.500 -0.121 0.000 0.715 611 K HN 0.383 nan 8.250 nan 0.000 0.446 612 E N -0.455 119.787 120.200 0.070 0.000 2.153 612 E HA -0.161 4.184 4.350 -0.008 0.000 0.194 612 E C 1.851 178.568 176.600 0.194 0.000 0.988 612 E CA 0.794 57.281 56.400 0.145 0.000 0.811 612 E CB -0.080 29.679 29.700 0.098 0.000 0.746 612 E HN 0.438 nan 8.360 nan 0.000 0.466 613 A N 0.891 123.787 122.820 0.127 0.000 2.070 613 A HA -0.171 4.144 4.320 -0.008 0.000 0.220 613 A C 0.245 177.925 177.584 0.160 0.000 1.159 613 A CA 0.595 52.694 52.037 0.104 0.000 0.656 613 A CB -0.681 18.353 19.000 0.058 0.000 0.800 613 A HN 0.406 nan 8.150 nan 0.000 0.453 614 H N -1.113 117.949 119.070 -0.013 0.000 2.262 614 H HA -0.144 4.408 4.556 -0.007 0.000 0.319 614 H C -0.420 174.903 175.328 -0.008 0.000 0.947 614 H CA 0.411 56.451 56.048 -0.013 0.000 1.060 614 H CB -1.274 28.481 29.762 -0.012 0.000 1.605 614 H HN 0.420 nan 8.280 nan 0.000 0.346 615 L N 2.126 123.378 121.223 0.049 0.000 2.468 615 L HA 0.297 4.633 4.340 -0.008 0.000 0.254 615 L C -1.171 175.744 176.870 0.074 0.000 1.171 615 L CA -1.861 53.008 54.840 0.049 0.000 0.809 615 L CB 0.086 42.186 42.059 0.069 0.000 1.155 615 L HN 0.216 nan 8.230 nan 0.000 0.473 616 P HA 0.131 nan 4.420 nan 0.000 0.270 616 P C -2.561 174.858 177.300 0.199 0.000 1.223 616 P CA -0.992 62.211 63.100 0.172 0.000 0.785 616 P CB -0.462 31.361 31.700 0.205 0.000 0.923 617 P HA 0.165 nan 4.420 nan 0.000 0.271 617 P C -0.047 177.206 177.300 -0.077 0.000 1.233 617 P CA 0.358 63.455 63.100 -0.004 0.000 0.764 617 P CB 0.609 32.301 31.700 -0.014 0.000 0.825 618 G N 1.679 110.348 108.800 -0.218 0.000 2.735 618 G HA2 0.779 4.734 3.960 -0.008 0.000 0.301 618 G HA3 0.779 4.734 3.960 -0.008 0.000 0.301 618 G C -1.572 173.170 174.900 -0.264 0.000 1.279 618 G CA -0.776 44.069 45.100 -0.426 0.000 1.019 618 G HN 0.683 nan 8.290 nan 0.000 0.497 619 A N -0.595 122.071 122.820 -0.256 0.000 2.605 619 A HA 0.736 5.051 4.320 -0.008 0.000 0.294 619 A C -0.772 176.764 177.584 -0.081 0.000 1.062 619 A CA -0.583 51.384 52.037 -0.117 0.000 0.682 619 A CB 1.236 20.216 19.000 -0.032 0.000 1.278 619 A HN 0.663 nan 8.150 nan 0.000 0.410 620 M N 0.576 120.173 119.600 -0.005 0.000 2.716 620 M HA 0.808 5.283 4.480 -0.008 0.000 0.307 620 M C -0.213 176.120 176.300 0.055 0.000 1.223 620 M CA -0.675 54.654 55.300 0.049 0.000 0.871 620 M CB 2.465 35.134 32.600 0.116 0.000 1.739 620 M HN 1.217 nan 8.290 nan 0.000 0.475 621 A N 1.057 123.913 122.820 0.060 0.000 2.488 621 A HA 0.832 5.148 4.320 -0.008 0.000 0.298 621 A C -1.007 176.592 177.584 0.025 0.000 1.044 621 A CA -0.758 51.285 52.037 0.012 0.000 0.693 621 A CB 1.246 20.217 19.000 -0.049 0.000 1.272 621 A HN 0.940 nan 8.150 nan 0.000 0.402 622 A N 1.237 124.064 122.820 0.011 0.000 2.440 622 A HA 0.593 4.908 4.320 -0.008 0.000 0.251 622 A C -0.180 177.359 177.584 -0.075 0.000 1.089 622 A CA 0.044 52.129 52.037 0.080 0.000 0.779 622 A CB 0.046 19.172 19.000 0.210 0.000 1.022 622 A HN 1.523 nan 8.150 nan 0.000 0.492 623 V N 1.615 121.583 119.914 0.091 0.000 2.888 623 V HA 0.545 4.660 4.120 -0.008 0.000 0.309 623 V C 0.915 177.160 176.094 0.251 0.000 1.114 623 V CA -0.002 62.316 62.300 0.031 0.000 0.940 623 V CB 2.302 34.119 31.823 -0.010 0.000 1.021 623 V HN 1.157 nan 8.190 nan 0.000 0.426 624 G N 4.052 113.039 108.800 0.312 0.000 3.474 624 G HA2 0.422 4.377 3.960 -0.008 0.000 0.269 624 G HA3 0.422 4.377 3.960 -0.008 0.000 0.269 624 G C -0.084 174.920 174.900 0.172 0.000 1.339 624 G CA 0.083 45.366 45.100 0.304 0.000 1.258 624 G HN 0.414 nan 8.290 nan 0.000 0.560 625 L N 0.067 121.386 121.223 0.161 0.000 2.304 625 L HA 0.525 4.860 4.340 -0.008 0.000 0.268 625 L C 0.566 177.540 176.870 0.173 0.000 1.010 625 L CA -1.021 53.902 54.840 0.138 0.000 0.813 625 L CB 1.828 43.959 42.059 0.119 0.000 1.315 625 L HN 0.134 nan 8.230 nan 0.000 0.445 626 S N -1.647 114.145 115.700 0.154 0.000 2.645 626 S HA 0.091 4.556 4.470 -0.008 0.000 0.266 626 S C 0.691 175.422 174.600 0.217 0.000 1.258 626 S CA -0.702 57.608 58.200 0.185 0.000 0.990 626 S CB 1.105 64.389 63.200 0.141 0.000 0.967 626 S HN 0.800 nan 8.310 nan 0.000 0.556 627 W N 1.241 122.479 121.300 -0.104 0.000 2.332 627 W HA -0.213 4.441 4.660 -0.009 0.000 0.321 627 W C 2.704 179.171 176.519 -0.087 0.000 1.219 627 W CA 2.093 59.321 57.345 -0.195 0.000 1.277 627 W CB -0.685 28.465 29.460 -0.517 0.000 1.161 627 W HN 0.995 nan 8.180 nan 0.000 0.476 628 E N 0.573 120.808 120.200 0.058 0.000 2.110 628 E HA -0.297 4.048 4.350 -0.008 0.000 0.193 628 E C 1.624 178.208 176.600 -0.027 0.000 0.988 628 E CA 1.716 58.099 56.400 -0.028 0.000 0.804 628 E CB -1.086 28.629 29.700 0.025 0.000 0.745 628 E HN 0.610 nan 8.360 nan 0.000 0.458 629 E N -0.796 119.420 120.200 0.026 0.000 2.077 629 E HA -0.144 4.201 4.350 -0.008 0.000 0.193 629 E C 2.194 178.815 176.600 0.035 0.000 0.989 629 E CA 1.177 57.600 56.400 0.037 0.000 0.800 629 E CB -0.382 29.358 29.700 0.066 0.000 0.746 629 E HN 0.595 nan 8.360 nan 0.000 0.452 630 C N 0.595 119.912 119.300 0.028 0.000 2.436 630 C HA -0.147 4.308 4.460 -0.008 0.000 0.277 630 C C 3.024 177.974 174.990 -0.067 0.000 1.241 630 C CA 1.989 61.020 59.018 0.021 0.000 1.721 630 C CB -1.073 26.666 27.740 -0.003 0.000 2.043 630 C HN 0.656 nan 8.230 nan 0.000 0.472 631 K N -0.092 120.202 120.400 -0.177 0.000 2.059 631 K HA -0.283 4.032 4.320 -0.008 0.000 0.212 631 K C 1.808 178.340 176.600 -0.114 0.000 1.050 631 K CA 2.615 58.784 56.287 -0.196 0.000 0.927 631 K CB -1.285 31.072 32.500 -0.238 0.000 0.714 631 K HN 0.671 nan 8.250 nan 0.000 0.447 632 Q N -0.396 119.361 119.800 -0.071 0.000 2.046 632 Q HA -0.028 4.307 4.340 -0.008 0.000 0.200 632 Q C 2.453 178.434 176.000 -0.032 0.000 0.975 632 Q CA 1.231 57.007 55.803 -0.044 0.000 0.836 632 Q CB -0.226 28.500 28.738 -0.020 0.000 0.896 632 Q HN 0.669 nan 8.270 nan 0.000 0.428 633 R N -0.482 120.024 120.500 0.011 0.000 2.236 633 R HA 0.162 4.497 4.340 -0.008 0.000 0.208 633 R C 0.917 177.206 176.300 -0.018 0.000 1.036 633 R CA -0.011 56.131 56.100 0.070 0.000 1.001 633 R CB -0.891 29.521 30.300 0.188 0.000 0.896 633 R HN 0.323 nan 8.270 nan 0.000 0.464 634 C N 3.963 123.188 119.300 -0.125 0.000 2.634 634 C HA 0.115 4.570 4.460 -0.008 0.000 0.418 634 C C -1.509 173.172 174.990 -0.515 0.000 1.373 634 C CA -1.093 57.673 59.018 -0.420 0.000 1.756 634 C CB 0.479 28.088 27.740 -0.219 0.000 2.589 634 C HN 0.300 nan 8.230 nan 0.000 0.602 635 P HA 0.231 nan 4.420 nan 0.000 0.272 635 P C -2.616 174.523 177.300 -0.269 0.000 1.240 635 P CA -1.122 61.700 63.100 -0.464 0.000 0.791 635 P CB -0.145 31.259 31.700 -0.493 0.000 0.978 636 P HA 0.064 nan 4.420 nan 0.000 0.271 636 P C 0.898 178.165 177.300 -0.055 0.000 1.216 636 P CA 0.792 63.830 63.100 -0.103 0.000 0.776 636 P CB 0.092 31.743 31.700 -0.081 0.000 0.881 637 G N 1.040 109.824 108.800 -0.027 0.000 2.176 637 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.253 637 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.253 637 G C -0.163 174.877 174.900 0.233 0.000 0.979 637 G CA 0.030 45.193 45.100 0.104 0.000 0.641 637 G HN 0.565 nan 8.290 nan 0.000 0.530 638 V N 1.219 121.175 119.914 0.071 0.000 2.495 638 V HA 0.768 4.883 4.120 -0.008 0.000 0.298 638 V C 0.461 176.570 176.094 0.025 0.000 1.031 638 V CA -0.271 62.057 62.300 0.047 0.000 0.871 638 V CB 1.738 33.530 31.823 -0.051 0.000 0.988 638 V HN 1.187 nan 8.190 nan 0.000 0.432 639 V N 2.915 122.869 119.914 0.067 0.000 2.876 639 V HA 0.773 4.888 4.120 -0.008 0.000 0.312 639 V C -2.812 173.288 176.094 0.010 0.000 1.085 639 V CA -2.672 59.644 62.300 0.027 0.000 0.945 639 V CB 2.339 34.225 31.823 0.105 0.000 1.017 639 V HN 0.670 nan 8.190 nan 0.000 0.428 640 P HA 0.489 nan 4.420 nan 0.000 0.276 640 P C -0.382 176.960 177.300 0.070 0.000 1.235 640 P CA 0.378 63.388 63.100 -0.151 0.000 0.772 640 P CB 1.425 32.664 31.700 -0.768 0.000 0.871 644 N N 1.402 120.158 118.700 0.093 0.000 2.387 644 N HA 0.013 4.748 4.740 -0.008 0.000 0.176 644 N C -0.001 175.508 175.510 -0.001 0.000 1.022 644 N CA 1.167 54.310 53.050 0.156 0.000 0.883 644 N CB 0.717 39.319 38.487 0.191 0.000 1.019 644 N HN 0.565 nan 8.380 nan 0.000 0.435 645 S N -2.227 113.455 115.700 -0.030 0.000 2.643 645 S HA 0.570 5.035 4.470 -0.008 0.000 0.270 645 S C 0.884 175.522 174.600 0.064 0.000 1.166 645 S CA -0.277 57.885 58.200 -0.063 0.000 0.815 645 S CB 1.582 64.779 63.200 -0.004 0.000 1.139 645 S HN 0.130 nan 8.310 nan 0.000 0.472 646 K N -0.160 120.275 120.400 0.059 0.000 2.173 646 K HA -0.099 4.216 4.320 -0.008 0.000 0.207 646 K C 0.569 177.273 176.600 0.174 0.000 1.046 646 K CA 2.408 58.782 56.287 0.145 0.000 0.929 646 K CB -1.055 31.485 32.500 0.066 0.000 0.720 646 K HN 0.743 nan 8.250 nan 0.000 0.453 647 D N -1.147 119.334 120.400 0.135 0.000 2.819 647 D HA 0.203 4.838 4.640 -0.008 0.000 0.326 647 D C -1.120 175.275 176.300 0.158 0.000 1.408 647 D CA -0.058 54.026 54.000 0.141 0.000 0.811 647 D CB 1.176 42.032 40.800 0.094 0.000 1.148 647 D HN 0.218 nan 8.370 nan 0.000 0.457 648 T N 0.410 115.079 114.554 0.192 0.000 2.985 648 T HA 0.387 4.733 4.350 -0.008 0.000 0.315 648 T C -0.676 174.194 174.700 0.283 0.000 1.001 648 T CA -0.420 61.810 62.100 0.218 0.000 1.016 648 T CB 1.400 70.367 68.868 0.165 0.000 0.993 648 T HN -0.242 nan 8.240 nan 0.000 0.454 649 V N 3.379 123.482 119.914 0.315 0.000 2.555 649 V HA 0.519 4.634 4.120 -0.008 0.000 0.302 649 V C 0.387 176.667 176.094 0.311 0.000 1.038 649 V CA -0.787 61.746 62.300 0.388 0.000 0.887 649 V CB 2.089 34.192 31.823 0.468 0.000 0.991 649 V HN 0.825 nan 8.190 nan 0.000 0.434 650 T N 6.256 120.998 114.554 0.314 0.000 2.771 650 T HA 0.548 4.893 4.350 -0.008 0.000 0.291 650 T C 0.060 174.918 174.700 0.263 0.000 0.954 650 T CA -0.042 62.208 62.100 0.251 0.000 1.045 650 T CB 0.516 69.522 68.868 0.231 0.000 0.917 650 T HN 0.635 nan 8.240 nan 0.000 0.484 651 I N 0.275 120.963 120.570 0.197 0.000 2.797 651 I HA 0.842 5.007 4.170 -0.008 0.000 0.310 651 I C 0.033 176.231 176.117 0.134 0.000 0.990 651 I CA -0.568 60.835 61.300 0.172 0.000 1.228 651 I CB 1.665 39.773 38.000 0.181 0.000 1.406 651 I HN 0.511 nan 8.210 nan 0.000 0.534 652 S N 2.017 117.776 115.700 0.098 0.000 2.546 652 S HA 0.921 5.386 4.470 -0.008 0.000 0.274 652 S C -0.544 174.029 174.600 -0.045 0.000 1.121 652 S CA 0.205 58.419 58.200 0.024 0.000 0.887 652 S CB 1.522 64.752 63.200 0.049 0.000 1.094 652 S HN 1.415 nan 8.310 nan 0.000 0.474 653 G N 2.754 111.445 108.800 -0.182 0.000 2.335 653 G HA2 0.458 4.413 3.960 -0.008 0.000 0.291 653 G HA3 0.458 4.413 3.960 -0.008 0.000 0.291 653 G C -3.600 171.041 174.900 -0.432 0.000 1.261 653 G CA -0.630 44.321 45.100 -0.248 0.000 0.871 653 G HN 0.579 nan 8.290 nan 0.000 0.491 654 P HA 0.210 nan 4.420 nan 0.000 0.272 654 P C 0.616 177.871 177.300 -0.075 0.000 1.223 654 P CA -0.189 62.805 63.100 -0.178 0.000 0.784 654 P CB 1.214 32.998 31.700 0.140 0.000 0.923 655 Q N 2.241 122.002 119.800 -0.065 0.000 2.077 655 Q HA -0.273 4.062 4.340 -0.008 0.000 0.206 655 Q C 1.715 177.747 176.000 0.054 0.000 0.989 655 Q CA 2.544 58.335 55.803 -0.020 0.000 0.853 655 Q CB -0.593 28.122 28.738 -0.039 0.000 0.907 655 Q HN 0.530 nan 8.270 nan 0.000 0.418 656 A N 1.189 124.039 122.820 0.049 0.000 1.832 656 A HA -0.069 4.246 4.320 -0.008 0.000 0.214 656 A C -0.376 177.297 177.584 0.148 0.000 1.200 656 A CA 1.211 53.296 52.037 0.081 0.000 0.610 656 A CB -1.715 17.313 19.000 0.046 0.000 0.842 656 A HN 0.483 nan 8.150 nan 0.000 0.444 657 P HA -0.126 nan 4.420 nan 0.000 0.216 657 P C 1.625 179.016 177.300 0.152 0.000 1.150 657 P CA 1.584 64.749 63.100 0.109 0.000 0.843 657 P CB -0.266 31.476 31.700 0.070 0.000 0.787 658 V N -0.694 119.309 119.914 0.148 0.000 2.307 658 V HA -0.206 3.909 4.120 -0.008 0.000 0.245 658 V C 2.422 178.632 176.094 0.194 0.000 1.045 658 V CA 1.648 64.052 62.300 0.174 0.000 1.024 658 V CB -1.358 30.521 31.823 0.094 0.000 0.651 658 V HN -0.039 nan 8.190 nan 0.000 0.449 659 F N 2.003 121.980 119.950 0.045 0.000 2.069 659 F HA -0.218 4.304 4.527 -0.009 0.000 0.298 659 F C 2.557 178.384 175.800 0.045 0.000 1.113 659 F CA 2.456 60.471 58.000 0.025 0.000 1.214 659 F CB -0.639 38.367 39.000 0.010 0.000 0.978 659 F HN 0.233 nan 8.300 nan 0.000 0.474 660 E N 0.198 120.577 120.200 0.299 0.000 2.130 660 E HA -0.302 4.043 4.350 -0.008 0.000 0.196 660 E C 1.918 178.599 176.600 0.135 0.000 0.998 660 E CA 1.663 58.178 56.400 0.191 0.000 0.806 660 E CB -1.651 28.170 29.700 0.201 0.000 0.738 660 E HN 0.551 nan 8.360 nan 0.000 0.459 661 F N 0.463 120.395 119.950 -0.029 0.000 2.206 661 F HA 0.018 4.542 4.527 -0.005 0.000 0.298 661 F C 2.409 178.147 175.800 -0.103 0.000 1.090 661 F CA 0.927 58.897 58.000 -0.050 0.000 1.323 661 F CB -0.364 38.621 39.000 -0.025 0.000 1.028 661 F HN 0.095 nan 8.300 nan 0.000 0.492 662 V N 0.899 120.686 119.914 -0.212 0.000 2.233 662 V HA -0.327 3.788 4.120 -0.008 0.000 0.247 662 V C 2.779 178.658 176.094 -0.359 0.000 1.050 662 V CA 2.755 64.837 62.300 -0.363 0.000 1.010 662 V CB -1.550 30.067 31.823 -0.342 0.000 0.637 662 V HN 0.453 nan 8.190 nan 0.000 0.444 663 E N -0.932 119.042 120.200 -0.378 0.000 2.130 663 E HA -0.345 4.000 4.350 -0.008 0.000 0.196 663 E C 2.116 178.612 176.600 -0.174 0.000 0.998 663 E CA 2.069 58.288 56.400 -0.301 0.000 0.806 663 E CB -0.857 28.656 29.700 -0.312 0.000 0.738 663 E HN 0.574 nan 8.360 nan 0.000 0.459 664 Q N -0.634 119.087 119.800 -0.131 0.000 2.049 664 Q HA 0.061 4.396 4.340 -0.008 0.000 0.198 664 Q C 2.586 178.511 176.000 -0.125 0.000 0.971 664 Q CA 1.155 56.918 55.803 -0.066 0.000 0.833 664 Q CB -0.464 28.308 28.738 0.056 0.000 0.896 664 Q HN 0.782 nan 8.270 nan 0.000 0.434 665 L N -0.042 121.023 121.223 -0.264 0.000 2.083 665 L HA -0.155 4.180 4.340 -0.008 0.000 0.209 665 L C 2.946 179.706 176.870 -0.182 0.000 1.083 665 L CA 1.650 56.324 54.840 -0.277 0.000 0.752 665 L CB -0.550 41.217 42.059 -0.486 0.000 0.899 665 L HN 0.294 nan 8.230 nan 0.000 0.433 666 R N 0.536 120.920 120.500 -0.194 0.000 2.096 666 R HA -0.235 4.100 4.340 -0.008 0.000 0.240 666 R C 2.656 178.905 176.300 -0.085 0.000 1.139 666 R CA 2.139 58.157 56.100 -0.137 0.000 0.952 666 R CB -0.697 29.511 30.300 -0.153 0.000 0.854 666 R HN 0.356 nan 8.270 nan 0.000 0.436 667 K N 1.711 122.063 120.400 -0.080 0.000 2.173 667 K HA -0.216 4.099 4.320 -0.008 0.000 0.207 667 K C 1.650 178.230 176.600 -0.033 0.000 1.046 667 K CA 2.126 58.385 56.287 -0.047 0.000 0.929 667 K CB -0.672 31.805 32.500 -0.037 0.000 0.720 667 K HN 0.555 nan 8.250 nan 0.000 0.453 668 E N -1.781 118.395 120.200 -0.041 0.000 2.479 668 E HA 0.275 4.620 4.350 -0.008 0.000 0.193 668 E C 1.312 177.902 176.600 -0.016 0.000 1.049 668 E CA 0.173 56.559 56.400 -0.024 0.000 0.870 668 E CB 0.345 30.030 29.700 -0.024 0.000 0.944 668 E HN 0.664 nan 8.360 nan 0.000 0.492 669 G N 1.111 109.900 108.800 -0.018 0.000 2.258 669 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.233 669 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.233 669 G C 0.502 175.410 174.900 0.014 0.000 1.006 669 G CA 0.021 45.122 45.100 0.001 0.000 0.620 669 G HN 0.183 nan 8.290 nan 0.000 0.511 670 V N 3.033 122.943 119.914 -0.007 0.000 2.425 670 V HA 0.384 4.499 4.120 -0.008 0.000 0.276 670 V C 0.923 177.025 176.094 0.012 0.000 1.017 670 V CA 0.007 62.313 62.300 0.009 0.000 1.062 670 V CB -0.019 31.783 31.823 -0.034 0.000 0.997 670 V HN 0.545 nan 8.190 nan 0.000 0.476 671 F N 5.949 125.869 119.950 -0.049 0.000 2.580 671 F HA 0.302 4.821 4.527 -0.013 0.000 0.398 671 F C 0.494 176.255 175.800 -0.066 0.000 1.023 671 F CA 0.340 58.312 58.000 -0.047 0.000 1.188 671 F CB 0.017 39.004 39.000 -0.021 0.000 1.005 671 F HN 0.583 nan 8.300 nan 0.000 0.546 672 A N 7.513 129.876 122.820 -0.762 0.000 2.429 672 A HA 0.562 4.877 4.320 -0.008 0.000 0.289 672 A C -1.169 175.994 177.584 -0.701 0.000 1.043 672 A CA -0.913 50.672 52.037 -0.753 0.000 0.722 672 A CB 1.130 19.851 19.000 -0.466 0.000 1.243 672 A HN 0.835 nan 8.150 nan 0.000 0.415 673 K N 2.911 122.901 120.400 -0.683 0.000 2.471 673 K HA 0.398 4.713 4.320 -0.008 0.000 0.252 673 K C -0.857 175.640 176.600 -0.173 0.000 0.938 673 K CA -0.383 55.696 56.287 -0.347 0.000 0.796 673 K CB 1.722 34.084 32.500 -0.231 0.000 1.161 673 K HN 0.729 nan 8.250 nan 0.000 0.425 674 E N 3.608 123.750 120.200 -0.096 0.000 2.366 674 E HA 0.063 4.408 4.350 -0.008 0.000 0.266 674 E C -0.340 176.271 176.600 0.018 0.000 1.015 674 E CA -0.380 56.007 56.400 -0.023 0.000 0.906 674 E CB 0.924 30.635 29.700 0.018 0.000 0.979 674 E HN 0.477 nan 8.360 nan 0.000 0.443 675 V N 2.461 122.401 119.914 0.044 0.000 2.539 675 V HA 0.449 4.564 4.120 -0.008 0.000 0.292 675 V C 0.249 176.393 176.094 0.083 0.000 1.045 675 V CA -0.982 61.364 62.300 0.076 0.000 0.945 675 V CB 1.482 33.368 31.823 0.105 0.000 0.993 675 V HN 0.644 nan 8.190 nan 0.000 0.464 676 R N 2.521 123.074 120.500 0.089 0.000 2.343 676 R HA 0.295 4.630 4.340 -0.008 0.000 0.326 676 R C 0.643 177.022 176.300 0.131 0.000 1.055 676 R CA 0.701 56.855 56.100 0.090 0.000 0.961 676 R CB 0.653 31.004 30.300 0.084 0.000 0.978 676 R HN 1.075 nan 8.270 nan 0.000 0.443 677 T N 0.425 115.056 114.554 0.128 0.000 3.182 677 T HA 0.189 4.535 4.350 -0.008 0.000 0.277 677 T C 0.999 175.792 174.700 0.154 0.000 1.013 677 T CA 0.110 62.344 62.100 0.223 0.000 0.900 677 T CB 0.832 69.799 68.868 0.166 0.000 1.098 677 T HN 0.688 nan 8.240 nan 0.000 0.543 678 G N 1.171 110.021 108.800 0.085 0.000 2.305 678 G HA2 0.107 4.062 3.960 -0.008 0.000 0.287 678 G HA3 0.107 4.062 3.960 -0.008 0.000 0.287 678 G C 1.135 176.004 174.900 -0.052 0.000 1.036 678 G CA 0.280 45.394 45.100 0.024 0.000 0.887 678 G HN 1.801 nan 8.290 nan 0.000 0.505 679 G N -2.327 106.433 108.800 -0.067 0.000 2.148 679 G HA2 -0.141 3.814 3.960 -0.008 0.000 0.254 679 G HA3 -0.141 3.814 3.960 -0.008 0.000 0.254 679 G C 0.271 175.040 174.900 -0.219 0.000 0.981 679 G CA 1.352 46.382 45.100 -0.117 0.000 0.670 679 G HN 1.355 nan 8.290 nan 0.000 0.528 680 M N 0.659 120.060 119.600 -0.331 0.000 2.423 680 M HA 0.747 5.222 4.480 -0.008 0.000 0.335 680 M C 0.313 176.202 176.300 -0.685 0.000 1.177 680 M CA 0.109 55.024 55.300 -0.641 0.000 1.038 680 M CB 1.885 33.793 32.600 -1.152 0.000 1.641 680 M HN 0.714 nan 8.290 nan 0.000 0.455 681 A N 4.489 126.900 122.820 -0.681 0.000 2.937 681 A HA 0.531 4.846 4.320 -0.008 0.000 0.338 681 A C -0.920 176.458 177.584 -0.344 0.000 1.273 681 A CA -0.547 51.174 52.037 -0.526 0.000 0.937 681 A CB -0.697 17.803 19.000 -0.834 0.000 1.133 681 A HN 0.761 nan 8.150 nan 0.000 0.491 682 F N 0.843 120.751 119.950 -0.070 0.000 2.440 682 F HA 0.231 4.752 4.527 -0.010 0.000 0.323 682 F C 1.354 177.140 175.800 -0.024 0.000 1.192 682 F CA 0.464 58.409 58.000 -0.093 0.000 1.252 682 F CB 0.329 39.286 39.000 -0.072 0.000 1.214 682 F HN 0.595 nan 8.300 nan 0.000 0.578 683 H N -0.126 119.107 119.070 0.272 0.000 2.677 683 H HA -0.156 4.394 4.556 -0.009 0.000 0.321 683 H C -0.177 175.232 175.328 0.134 0.000 1.171 683 H CA 0.524 56.675 56.048 0.172 0.000 1.139 683 H CB -1.608 28.247 29.762 0.155 0.000 1.515 683 H HN 0.609 nan 8.280 nan 0.000 0.423 684 S N -1.125 114.662 115.700 0.145 0.000 2.672 684 S HA 0.384 4.849 4.470 -0.008 0.000 0.271 684 S C 1.066 175.712 174.600 0.077 0.000 1.171 684 S CA -0.405 57.847 58.200 0.086 0.000 0.817 684 S CB 0.822 63.963 63.200 -0.098 0.000 1.150 684 S HN 0.173 nan 8.310 nan 0.000 0.478 685 Y N -0.365 120.035 120.300 0.167 0.000 2.315 685 Y HA 0.082 4.628 4.550 -0.008 0.000 0.288 685 Y C 1.651 177.632 175.900 0.135 0.000 1.154 685 Y CA 0.982 59.158 58.100 0.126 0.000 1.229 685 Y CB -0.966 37.548 38.460 0.090 0.000 0.980 685 Y HN 0.502 nan 8.280 nan 0.000 0.540 686 F N 0.487 120.127 119.950 -0.516 0.000 2.287 686 F HA -0.228 4.296 4.527 -0.006 0.000 0.301 686 F C 2.050 177.780 175.800 -0.116 0.000 1.069 686 F CA 1.359 59.182 58.000 -0.296 0.000 1.372 686 F CB -0.214 38.552 39.000 -0.390 0.000 1.056 686 F HN 0.190 nan 8.300 nan 0.000 0.523 687 M N -1.474 118.175 119.600 0.082 0.000 2.502 687 M HA -0.001 4.474 4.480 -0.008 0.000 0.243 687 M C 1.676 178.016 176.300 0.065 0.000 1.130 687 M CA 0.602 55.946 55.300 0.074 0.000 1.055 687 M CB -0.611 32.036 32.600 0.079 0.000 1.457 687 M HN 0.017 nan 8.290 nan 0.000 0.488 688 E N 1.251 121.491 120.200 0.067 0.000 2.204 688 E HA -0.044 4.302 4.350 -0.008 0.000 0.195 688 E C 1.967 178.588 176.600 0.035 0.000 0.990 688 E CA 1.280 57.715 56.400 0.059 0.000 0.821 688 E CB -0.037 29.706 29.700 0.071 0.000 0.750 688 E HN 0.461 nan 8.360 nan 0.000 0.477 689 A N -0.123 122.707 122.820 0.017 0.000 2.125 689 A HA -0.119 4.196 4.320 -0.008 0.000 0.219 689 A C 1.874 179.471 177.584 0.021 0.000 1.156 689 A CA 0.963 53.003 52.037 0.006 0.000 0.671 689 A CB -0.328 18.661 19.000 -0.017 0.000 0.794 689 A HN 0.267 nan 8.150 nan 0.000 0.459 690 I N -1.407 119.185 120.570 0.036 0.000 3.941 690 I HA 0.070 4.235 4.170 -0.008 0.000 0.321 690 I C 2.481 178.627 176.117 0.048 0.000 1.284 690 I CA 0.555 61.884 61.300 0.048 0.000 1.226 690 I CB 0.140 38.181 38.000 0.069 0.000 1.045 690 I HN 0.264 nan 8.210 nan 0.000 0.420 691 A N 2.107 124.953 122.820 0.043 0.000 1.845 691 A HA -0.044 4.271 4.320 -0.008 0.000 0.215 691 A C -0.050 177.548 177.584 0.025 0.000 1.195 691 A CA 1.626 53.687 52.037 0.040 0.000 0.616 691 A CB -1.872 17.152 19.000 0.040 0.000 0.832 691 A HN 0.204 nan 8.150 nan 0.000 0.443 692 P HA -0.130 nan 4.420 nan 0.000 0.215 692 P C -1.357 175.936 177.300 -0.011 0.000 1.157 692 P CA 2.125 65.227 63.100 0.003 0.000 0.874 692 P CB -0.987 30.714 31.700 0.003 0.000 0.790 693 P HA -0.121 nan 4.420 nan 0.000 0.216 693 P C 1.766 179.029 177.300 -0.062 0.000 1.153 693 P CA 0.985 64.065 63.100 -0.033 0.000 0.848 693 P CB -0.456 31.241 31.700 -0.005 0.000 0.787 694 L N -0.492 120.723 121.223 -0.013 0.000 2.046 694 L HA -0.103 4.232 4.340 -0.008 0.000 0.208 694 L C 2.330 179.183 176.870 -0.028 0.000 1.077 694 L CA 1.613 56.453 54.840 0.000 0.000 0.747 694 L CB -1.781 40.319 42.059 0.068 0.000 0.896 694 L HN -0.158 nan 8.230 nan 0.000 0.432 695 L N -0.464 120.753 121.223 -0.009 0.000 2.079 695 L HA -0.242 4.093 4.340 -0.008 0.000 0.210 695 L C 2.552 179.398 176.870 -0.041 0.000 1.081 695 L CA 2.025 56.862 54.840 -0.005 0.000 0.752 695 L CB -0.821 41.244 42.059 0.009 0.000 0.896 695 L HN 0.574 nan 8.230 nan 0.000 0.433 696 Q N -1.014 118.742 119.800 -0.073 0.000 2.046 696 Q HA -0.204 4.131 4.340 -0.008 0.000 0.200 696 Q C 1.939 177.835 176.000 -0.174 0.000 0.975 696 Q CA 1.662 57.404 55.803 -0.101 0.000 0.836 696 Q CB 0.027 28.704 28.738 -0.102 0.000 0.896 696 Q HN 0.523 nan 8.270 nan 0.000 0.428 697 E N 0.502 120.520 120.200 -0.302 0.000 2.072 697 E HA -0.117 4.228 4.350 -0.008 0.000 0.190 697 E C 2.130 178.523 176.600 -0.344 0.000 0.982 697 E CA 0.737 56.795 56.400 -0.571 0.000 0.803 697 E CB -0.170 28.784 29.700 -1.243 0.000 0.755 697 E HN 0.423 nan 8.360 nan 0.000 0.453 698 L N 0.754 121.880 121.223 -0.162 0.000 2.217 698 L HA -0.129 4.206 4.340 -0.008 0.000 0.211 698 L C 2.782 179.662 176.870 0.016 0.000 1.107 698 L CA 1.377 56.218 54.840 0.001 0.000 0.783 698 L CB -0.647 41.453 42.059 0.068 0.000 0.919 698 L HN 0.109 nan 8.230 nan 0.000 0.442 699 K N 0.898 121.289 120.400 -0.016 0.000 2.147 699 K HA -0.189 4.126 4.320 -0.008 0.000 0.205 699 K C 1.990 178.595 176.600 0.008 0.000 1.049 699 K CA 1.515 57.804 56.287 0.003 0.000 0.936 699 K CB -0.529 31.965 32.500 -0.010 0.000 0.722 699 K HN 0.412 nan 8.250 nan 0.000 0.446 700 K N -0.114 120.280 120.400 -0.010 0.000 2.167 700 K HA 0.047 4.363 4.320 -0.008 0.000 0.203 700 K C 2.183 178.821 176.600 0.063 0.000 1.052 700 K CA 0.975 57.272 56.287 0.017 0.000 0.956 700 K CB 0.020 32.517 32.500 -0.004 0.000 0.735 700 K HN 0.174 nan 8.250 nan 0.000 0.451 701 V N 1.856 121.821 119.914 0.084 0.000 2.255 701 V HA -0.102 4.013 4.120 -0.008 0.000 0.243 701 V C 1.403 177.565 176.094 0.114 0.000 1.038 701 V CA 1.157 63.543 62.300 0.144 0.000 1.008 701 V CB -0.151 31.803 31.823 0.219 0.000 0.645 701 V HN 0.201 nan 8.190 nan 0.000 0.449 702 I N 2.051 122.681 120.570 0.100 0.000 2.243 702 I HA 0.202 4.367 4.170 -0.008 0.000 0.289 702 I C 0.280 176.436 176.117 0.065 0.000 1.140 702 I CA -0.008 61.345 61.300 0.088 0.000 1.289 702 I CB -0.220 37.838 38.000 0.097 0.000 1.498 702 I HN 0.214 nan 8.210 nan 0.000 0.561 703 R N 3.272 123.806 120.500 0.057 0.000 2.490 703 R HA 0.249 4.584 4.340 -0.008 0.000 0.278 703 R C 0.193 176.516 176.300 0.039 0.000 1.069 703 R CA -0.766 55.360 56.100 0.043 0.000 1.080 703 R CB 0.467 30.790 30.300 0.039 0.000 1.030 703 R HN 0.288 nan 8.270 nan 0.000 0.491 704 E N 0.565 120.784 120.200 0.031 0.000 2.291 704 E HA -0.117 4.228 4.350 -0.008 0.000 0.181 704 E C -2.375 174.241 176.600 0.027 0.000 1.480 704 E CA -0.011 56.404 56.400 0.025 0.000 0.674 704 E CB -0.987 28.726 29.700 0.021 0.000 1.108 704 E HN 0.395 nan 8.360 nan 0.000 0.357 705 P HA 0.011 nan 4.420 nan 0.000 0.267 705 P C -0.280 177.029 177.300 0.014 0.000 1.209 705 P CA 0.366 63.483 63.100 0.028 0.000 0.763 705 P CB 0.636 32.355 31.700 0.030 0.000 0.816 706 K N 4.873 125.281 120.400 0.013 0.000 2.098 706 K HA 0.386 4.701 4.320 -0.008 0.000 0.257 706 K C -2.160 174.433 176.600 -0.012 0.000 0.999 706 K CA -1.817 54.471 56.287 0.002 0.000 0.924 706 K CB 0.283 32.786 32.500 0.005 0.000 1.028 706 K HN 0.375 nan 8.250 nan 0.000 0.466 707 P HA 0.166 nan 4.420 nan 0.000 0.282 707 P C -1.029 176.246 177.300 -0.041 0.000 1.249 707 P CA -0.388 62.686 63.100 -0.043 0.000 0.806 707 P CB 0.774 32.453 31.700 -0.035 0.000 0.984 708 R N 1.031 121.474 120.500 -0.096 0.000 2.491 708 R HA 0.281 4.616 4.340 -0.008 0.000 0.283 708 R C 1.006 177.278 176.300 -0.046 0.000 1.072 708 R CA -0.212 55.848 56.100 -0.066 0.000 1.048 708 R CB 0.240 30.325 30.300 -0.358 0.000 0.983 708 R HN 0.588 nan 8.270 nan 0.000 0.450 709 S N 1.329 117.039 115.700 0.016 0.000 2.624 709 S HA 0.195 4.660 4.470 -0.008 0.000 0.263 709 S C 1.162 175.734 174.600 -0.045 0.000 1.287 709 S CA -0.317 57.869 58.200 -0.024 0.000 0.990 709 S CB 1.544 64.722 63.200 -0.037 0.000 0.950 709 S HN 0.692 nan 8.310 nan 0.000 0.561 710 A N 0.743 123.531 122.820 -0.054 0.000 2.209 710 A HA 0.058 4.374 4.320 -0.008 0.000 0.212 710 A C 2.135 179.669 177.584 -0.083 0.000 1.158 710 A CA 0.599 52.600 52.037 -0.060 0.000 0.742 710 A CB -0.585 18.403 19.000 -0.020 0.000 0.790 710 A HN 0.888 nan 8.150 nan 0.000 0.472 711 R N -2.087 118.352 120.500 -0.101 0.000 2.115 711 R HA -0.075 4.260 4.340 -0.008 0.000 0.226 711 R C 0.520 176.752 176.300 -0.113 0.000 1.100 711 R CA 0.750 56.737 56.100 -0.188 0.000 0.980 711 R CB -0.083 30.057 30.300 -0.266 0.000 0.875 711 R HN 0.618 nan 8.270 nan 0.000 0.445 712 W N 2.655 123.801 121.300 -0.256 0.000 2.357 712 W HA 0.318 4.973 4.660 -0.009 0.000 0.317 712 W C -1.152 175.196 176.519 -0.284 0.000 1.101 712 W CA -1.690 55.524 57.345 -0.219 0.000 1.380 712 W CB 0.025 29.367 29.460 -0.197 0.000 1.266 712 W HN -0.055 nan 8.180 nan 0.000 0.419 713 L N 6.145 127.419 121.223 0.085 0.000 2.290 713 L HA 0.187 4.523 4.340 -0.008 0.000 0.284 713 L C 1.052 177.791 176.870 -0.219 0.000 1.078 713 L CA -0.473 54.153 54.840 -0.357 0.000 0.815 713 L CB 0.928 42.917 42.059 -0.118 0.000 1.162 713 L HN 0.345 nan 8.230 nan 0.000 0.435 714 S N 0.782 116.134 115.700 -0.581 0.000 2.565 714 S HA 0.195 4.660 4.470 -0.008 0.000 0.276 714 S C 1.023 175.713 174.600 0.149 0.000 1.326 714 S CA -0.281 57.801 58.200 -0.196 0.000 1.045 714 S CB 0.802 63.873 63.200 -0.215 0.000 0.918 714 S HN 0.773 nan 8.310 nan 0.000 0.505 715 T N 0.354 115.033 114.554 0.208 0.000 3.054 715 T HA 0.115 4.461 4.350 -0.008 0.000 0.255 715 T C 1.345 176.112 174.700 0.112 0.000 1.035 715 T CA 0.350 62.577 62.100 0.212 0.000 0.941 715 T CB -0.099 68.919 68.868 0.250 0.000 1.026 715 T HN 0.559 nan 8.240 nan 0.000 0.533 716 S N 0.828 116.555 115.700 0.044 0.000 2.503 716 S HA 0.414 4.879 4.470 -0.008 0.000 0.215 716 S C 0.428 175.017 174.600 -0.017 0.000 1.003 716 S CA -0.491 57.679 58.200 -0.050 0.000 0.910 716 S CB -0.222 62.840 63.200 -0.230 0.000 0.790 716 S HN 0.512 nan 8.310 nan 0.000 0.514 717 I N 2.689 123.303 120.570 0.074 0.000 2.447 717 I HA 0.418 4.583 4.170 -0.008 0.000 0.287 717 I C -2.917 173.381 176.117 0.302 0.000 1.023 717 I CA -2.735 58.656 61.300 0.151 0.000 1.083 717 I CB 2.336 40.430 38.000 0.156 0.000 1.245 717 I HN -0.127 nan 8.210 nan 0.000 0.434 718 P HA -0.027 nan 4.420 nan 0.000 0.266 718 P C 0.740 177.878 177.300 -0.272 0.000 1.193 718 P CA 0.097 63.213 63.100 0.026 0.000 0.770 718 P CB 0.784 32.487 31.700 0.004 0.000 0.836 719 E N 2.543 122.268 120.200 -0.792 0.000 2.086 719 E HA -0.314 4.031 4.350 -0.008 0.000 0.200 719 E C 1.829 177.906 176.600 -0.872 0.000 1.012 719 E CA 1.871 57.187 56.400 -1.807 0.000 0.812 719 E CB -0.388 28.485 29.700 -1.378 0.000 0.743 719 E HN 0.500 nan 8.360 nan 0.000 0.453 720 A N 0.574 123.131 122.820 -0.437 0.000 1.997 720 A HA -0.257 4.058 4.320 -0.008 0.000 0.221 720 A C 1.807 179.314 177.584 -0.128 0.000 1.172 720 A CA 1.930 53.837 52.037 -0.218 0.000 0.645 720 A CB -0.420 18.506 19.000 -0.123 0.000 0.813 720 A HN 0.355 nan 8.150 nan 0.000 0.454 721 Q N -2.042 117.703 119.800 -0.091 0.000 2.204 721 Q HA 0.063 4.398 4.340 -0.008 0.000 0.209 721 Q C 0.740 176.847 176.000 0.178 0.000 0.861 721 Q CA -0.421 55.410 55.803 0.046 0.000 0.971 721 Q CB 0.208 28.986 28.738 0.066 0.000 1.095 721 Q HN 0.813 nan 8.270 nan 0.000 0.486 722 W N 0.085 121.325 121.300 -0.100 0.000 2.465 722 W HA -0.045 4.610 4.660 -0.009 0.000 0.268 722 W C 0.428 176.915 176.519 -0.054 0.000 1.242 722 W CA 0.720 57.988 57.345 -0.128 0.000 1.248 722 W CB -0.252 29.066 29.460 -0.236 0.000 1.118 722 W HN 0.301 nan 8.180 nan 0.000 0.587 723 H N -0.539 118.652 119.070 0.202 0.000 2.483 723 H HA 0.290 4.841 4.556 -0.008 0.000 0.224 723 H C 0.382 175.758 175.328 0.081 0.000 1.690 723 H CA -0.257 55.857 56.048 0.111 0.000 1.217 723 H CB 0.009 29.823 29.762 0.086 0.000 1.619 723 H HN -0.233 nan 8.280 nan 0.000 0.528 724 S N -0.972 114.840 115.700 0.187 0.000 2.667 724 S HA 0.256 4.721 4.470 -0.008 0.000 0.292 724 S C 0.945 175.603 174.600 0.096 0.000 1.126 724 S CA -0.805 57.468 58.200 0.122 0.000 0.881 724 S CB 2.061 65.326 63.200 0.108 0.000 1.132 724 S HN 0.217 nan 8.310 nan 0.000 0.492 725 S N 0.474 116.218 115.700 0.073 0.000 2.368 725 S HA -0.082 4.383 4.470 -0.008 0.000 0.225 725 S C 1.747 176.388 174.600 0.069 0.000 1.030 725 S CA 1.293 59.527 58.200 0.058 0.000 0.999 725 S CB -0.789 62.439 63.200 0.047 0.000 0.844 725 S HN 0.654 nan 8.310 nan 0.000 0.459 726 L N 2.187 123.461 121.223 0.086 0.000 1.989 726 L HA -0.051 4.284 4.340 -0.008 0.000 0.211 726 L C 2.347 179.329 176.870 0.186 0.000 1.071 726 L CA 2.087 56.998 54.840 0.119 0.000 0.749 726 L CB -1.067 41.050 42.059 0.096 0.000 0.890 726 L HN 0.264 nan 8.230 nan 0.000 0.431 727 A N -0.681 122.235 122.820 0.160 0.000 2.067 727 A HA -0.097 4.218 4.320 -0.008 0.000 0.219 727 A C 2.575 180.149 177.584 -0.018 0.000 1.158 727 A CA 1.704 53.824 52.037 0.139 0.000 0.661 727 A CB -0.849 18.233 19.000 0.136 0.000 0.801 727 A HN 0.500 nan 8.150 nan 0.000 0.452 728 R N 0.244 120.748 120.500 0.007 0.000 2.105 728 R HA 0.025 4.361 4.340 -0.008 0.000 0.239 728 R C 1.426 177.666 176.300 -0.100 0.000 1.135 728 R CA 2.062 58.143 56.100 -0.031 0.000 0.967 728 R CB -1.673 28.629 30.300 0.003 0.000 0.861 728 R HN 0.887 nan 8.270 nan 0.000 0.442 729 T N -5.196 109.290 114.554 -0.113 0.000 2.883 729 T HA 0.463 4.808 4.350 -0.008 0.000 0.296 729 T C -0.219 174.325 174.700 -0.261 0.000 1.117 729 T CA 0.039 62.053 62.100 -0.144 0.000 1.006 729 T CB 1.929 70.769 68.868 -0.047 0.000 1.191 729 T HN 0.037 nan 8.240 nan 0.000 0.508 730 S N 1.971 117.533 115.700 -0.231 0.000 3.983 730 S HA 0.373 4.838 4.470 -0.008 0.000 0.194 730 S C 0.690 175.305 174.600 0.025 0.000 1.464 730 S CA -0.694 57.374 58.200 -0.221 0.000 1.021 730 S CB -1.574 61.622 63.200 -0.007 0.000 1.424 730 S HN 0.856 nan 8.310 nan 0.000 0.473 731 S N 1.776 117.520 115.700 0.074 0.000 2.617 731 S HA 0.534 4.999 4.470 -0.008 0.000 0.259 731 S C 1.644 176.334 174.600 0.151 0.000 1.301 731 S CA -0.282 57.982 58.200 0.107 0.000 0.984 731 S CB 0.737 63.995 63.200 0.095 0.000 0.954 731 S HN 0.590 nan 8.310 nan 0.000 0.572 732 A N 0.243 123.132 122.820 0.115 0.000 2.019 732 A HA -0.067 4.248 4.320 -0.008 0.000 0.219 732 A C 1.992 179.644 177.584 0.113 0.000 1.164 732 A CA 1.655 53.759 52.037 0.111 0.000 0.644 732 A CB -1.039 18.005 19.000 0.073 0.000 0.805 732 A HN 0.870 nan 8.150 nan 0.000 0.449 733 E N -1.400 118.865 120.200 0.109 0.000 2.047 733 E HA -0.165 4.180 4.350 -0.008 0.000 0.191 733 E C 1.764 178.437 176.600 0.121 0.000 0.987 733 E CA 1.458 57.916 56.400 0.098 0.000 0.799 733 E CB -0.475 29.276 29.700 0.085 0.000 0.752 733 E HN 0.758 nan 8.360 nan 0.000 0.449 734 Y N 1.688 122.009 120.300 0.035 0.000 2.165 734 Y HA -0.267 4.278 4.550 -0.009 0.000 0.286 734 Y C 1.830 177.763 175.900 0.056 0.000 1.155 734 Y CA 1.729 59.844 58.100 0.024 0.000 1.164 734 Y CB -0.065 38.389 38.460 -0.011 0.000 0.978 734 Y HN 0.062 nan 8.280 nan 0.000 0.513 735 N N -0.409 118.456 118.700 0.276 0.000 2.120 735 N HA -0.173 4.562 4.740 -0.008 0.000 0.188 735 N C 1.830 177.405 175.510 0.109 0.000 1.024 735 N CA 1.743 54.920 53.050 0.211 0.000 0.852 735 N CB -0.219 38.402 38.487 0.224 0.000 1.003 735 N HN 0.273 nan 8.380 nan 0.000 0.424 736 V N 2.082 122.050 119.914 0.089 0.000 2.427 736 V HA -0.162 3.953 4.120 -0.008 0.000 0.248 736 V C 2.266 178.385 176.094 0.042 0.000 1.051 736 V CA 1.181 63.522 62.300 0.069 0.000 1.048 736 V CB -0.651 31.209 31.823 0.061 0.000 0.666 736 V HN 0.410 nan 8.190 nan 0.000 0.456 737 N N 0.892 119.592 118.700 -0.001 0.000 2.120 737 N HA -0.257 4.478 4.740 -0.008 0.000 0.188 737 N C 1.910 177.400 175.510 -0.033 0.000 1.024 737 N CA 1.628 54.658 53.050 -0.034 0.000 0.852 737 N CB -0.256 38.167 38.487 -0.106 0.000 1.003 737 N HN 0.555 nan 8.380 nan 0.000 0.424 738 N N 1.532 120.184 118.700 -0.079 0.000 2.069 738 N HA -0.194 4.541 4.740 -0.008 0.000 0.191 738 N C 1.959 177.573 175.510 0.174 0.000 1.031 738 N CA 0.927 53.980 53.050 0.006 0.000 0.852 738 N CB -0.466 38.029 38.487 0.014 0.000 1.018 738 N HN 0.277 nan 8.380 nan 0.000 0.423 739 L N 0.841 122.131 121.223 0.113 0.000 2.083 739 L HA -0.017 4.318 4.340 -0.008 0.000 0.209 739 L C 2.147 179.045 176.870 0.046 0.000 1.083 739 L CA 1.245 56.114 54.840 0.048 0.000 0.752 739 L CB -0.510 41.587 42.059 0.063 0.000 0.899 739 L HN 0.033 nan 8.230 nan 0.000 0.433 740 V N -1.645 118.336 119.914 0.112 0.000 2.825 740 V HA 0.101 4.216 4.120 -0.008 0.000 0.246 740 V C 1.248 177.451 176.094 0.182 0.000 1.068 740 V CA 0.591 62.965 62.300 0.125 0.000 1.088 740 V CB 0.040 31.921 31.823 0.097 0.000 0.733 740 V HN 0.325 nan 8.190 nan 0.000 0.468 741 S N 1.376 117.194 115.700 0.196 0.000 2.652 741 S HA 0.385 4.850 4.470 -0.008 0.000 0.270 741 S C -2.358 172.387 174.600 0.241 0.000 1.243 741 S CA -0.818 57.493 58.200 0.184 0.000 0.999 741 S CB 1.172 64.435 63.200 0.104 0.000 0.973 741 S HN 0.244 nan 8.310 nan 0.000 0.544 742 P HA 0.162 nan 4.420 nan 0.000 0.274 742 P C -0.975 176.341 177.300 0.026 0.000 1.246 742 P CA -0.372 62.849 63.100 0.202 0.000 0.795 742 P CB 0.385 32.325 31.700 0.400 0.000 1.006 743 V N 2.964 122.809 119.914 -0.116 0.000 2.339 743 V HA 0.106 4.221 4.120 -0.008 0.000 0.261 743 V C 0.867 176.922 176.094 -0.066 0.000 1.058 743 V CA -0.173 61.986 62.300 -0.234 0.000 0.897 743 V CB -0.124 31.367 31.823 -0.552 0.000 1.052 743 V HN 0.338 nan 8.190 nan 0.000 0.480 744 L N 5.423 126.659 121.223 0.021 0.000 2.480 744 L HA 0.205 4.540 4.340 -0.008 0.000 0.243 744 L C 1.060 177.991 176.870 0.101 0.000 1.315 744 L CA 0.024 54.887 54.840 0.039 0.000 1.231 744 L CB -0.513 41.613 42.059 0.111 0.000 1.444 744 L HN 0.561 nan 8.230 nan 0.000 0.409 745 F N 1.490 121.367 119.950 -0.122 0.000 2.147 745 F HA -0.127 4.395 4.527 -0.009 0.000 0.291 745 F C 2.476 178.199 175.800 -0.129 0.000 1.093 745 F CA 1.409 59.379 58.000 -0.049 0.000 1.263 745 F CB 0.078 39.110 39.000 0.055 0.000 1.036 745 F HN 0.359 nan 8.300 nan 0.000 0.481 746 Q N 1.250 120.828 119.800 -0.371 0.000 2.133 746 Q HA -0.242 4.093 4.340 -0.008 0.000 0.208 746 Q C 1.930 177.710 176.000 -0.367 0.000 0.991 746 Q CA 2.559 58.042 55.803 -0.533 0.000 0.867 746 Q CB -0.690 27.510 28.738 -0.896 0.000 0.911 746 Q HN 0.603 nan 8.270 nan 0.000 0.417 747 E N -0.329 119.722 120.200 -0.248 0.000 2.150 747 E HA -0.122 4.223 4.350 -0.008 0.000 0.193 747 E C 1.831 178.461 176.600 0.051 0.000 0.985 747 E CA 1.165 57.514 56.400 -0.084 0.000 0.814 747 E CB -0.624 29.073 29.700 -0.005 0.000 0.752 747 E HN 0.447 nan 8.360 nan 0.000 0.466 748 A N 2.087 124.951 122.820 0.074 0.000 1.897 748 A HA -0.011 4.304 4.320 -0.008 0.000 0.215 748 A C 2.472 180.067 177.584 0.018 0.000 1.181 748 A CA 0.859 53.018 52.037 0.204 0.000 0.620 748 A CB -0.700 18.413 19.000 0.189 0.000 0.821 748 A HN 0.193 nan 8.150 nan 0.000 0.443 749 L N -1.589 119.480 121.223 -0.257 0.000 2.131 749 L HA -0.250 4.085 4.340 -0.008 0.000 0.210 749 L C 3.125 179.835 176.870 -0.267 0.000 1.092 749 L CA 1.615 56.246 54.840 -0.347 0.000 0.759 749 L CB -1.360 40.405 42.059 -0.490 0.000 0.903 749 L HN 0.733 nan 8.230 nan 0.000 0.435 750 W N -0.028 121.132 121.300 -0.232 0.000 2.313 750 W HA -0.247 4.408 4.660 -0.008 0.000 0.293 750 W C 2.349 178.689 176.519 -0.299 0.000 1.216 750 W CA 1.836 59.017 57.345 -0.274 0.000 1.223 750 W CB -1.267 28.005 29.460 -0.314 0.000 1.138 750 W HN 0.267 nan 8.180 nan 0.000 0.535 751 H N -1.342 117.667 119.070 -0.102 0.000 2.535 751 H HA 0.129 4.680 4.556 -0.008 0.000 0.273 751 H C 0.785 175.996 175.328 -0.195 0.000 0.983 751 H CA 1.298 57.315 56.048 -0.053 0.000 1.238 751 H CB -0.730 29.103 29.762 0.118 0.000 1.412 751 H HN 0.147 nan 8.280 nan 0.000 0.562 752 V N 5.533 125.238 119.914 -0.349 0.000 2.529 752 V HA 0.001 4.116 4.120 -0.008 0.000 0.292 752 V C -1.517 174.349 176.094 -0.381 0.000 1.028 752 V CA -0.891 60.968 62.300 -0.736 0.000 1.074 752 V CB 1.110 32.356 31.823 -0.962 0.000 0.958 752 V HN 0.184 nan 8.190 nan 0.000 0.481 753 P HA 0.145 nan 4.420 nan 0.000 0.277 753 P C 0.671 177.908 177.300 -0.105 0.000 1.276 753 P CA -0.301 62.754 63.100 -0.076 0.000 0.788 753 P CB 1.160 32.900 31.700 0.067 0.000 1.114 754 E N -0.562 119.600 120.200 -0.063 0.000 2.077 754 E HA -0.194 4.151 4.350 -0.008 0.000 0.193 754 E C 0.909 177.320 176.600 -0.314 0.000 0.989 754 E CA 1.564 57.857 56.400 -0.177 0.000 0.800 754 E CB -0.299 29.323 29.700 -0.128 0.000 0.746 754 E HN 0.432 nan 8.360 nan 0.000 0.452 755 H N -0.806 118.251 119.070 -0.022 0.000 2.472 755 H HA 0.446 4.997 4.556 -0.008 0.000 0.287 755 H C -0.488 174.842 175.328 0.004 0.000 1.112 755 H CA 0.101 56.141 56.048 -0.014 0.000 1.021 755 H CB 0.104 29.864 29.762 -0.004 0.000 1.635 755 H HN 0.113 nan 8.280 nan 0.000 0.559 756 A N 1.232 124.075 122.820 0.039 0.000 2.445 756 A HA 0.294 4.609 4.320 -0.008 0.000 0.242 756 A C 0.438 178.069 177.584 0.079 0.000 1.075 756 A CA -0.151 51.928 52.037 0.071 0.000 0.777 756 A CB 0.466 19.398 19.000 -0.114 0.000 1.013 756 A HN 0.157 nan 8.150 nan 0.000 0.493 757 V N 3.114 123.118 119.914 0.149 0.000 2.347 757 V HA 0.406 4.521 4.120 -0.008 0.000 0.280 757 V C -0.326 175.871 176.094 0.172 0.000 1.021 757 V CA -0.380 61.989 62.300 0.115 0.000 0.847 757 V CB 1.138 33.018 31.823 0.094 0.000 0.990 757 V HN 0.596 nan 8.190 nan 0.000 0.444 758 V N 6.718 126.700 119.914 0.114 0.000 2.409 758 V HA 0.502 4.617 4.120 -0.008 0.000 0.291 758 V C -0.299 175.848 176.094 0.088 0.000 1.020 758 V CA -0.517 61.874 62.300 0.152 0.000 0.848 758 V CB 1.768 33.637 31.823 0.078 0.000 0.990 758 V HN 0.650 nan 8.190 nan 0.000 0.430 759 L N 3.942 125.224 121.223 0.099 0.000 2.305 759 L HA 0.542 4.877 4.340 -0.008 0.000 0.284 759 L C 0.264 177.126 176.870 -0.014 0.000 1.013 759 L CA -0.305 54.520 54.840 -0.025 0.000 0.819 759 L CB 1.769 43.727 42.059 -0.168 0.000 1.227 759 L HN 0.644 nan 8.230 nan 0.000 0.417 760 E N 4.091 124.282 120.200 -0.014 0.000 2.223 760 E HA 0.307 4.652 4.350 -0.008 0.000 0.282 760 E C -0.810 175.781 176.600 -0.016 0.000 1.046 760 E CA -0.379 56.025 56.400 0.007 0.000 0.857 760 E CB 0.885 30.588 29.700 0.005 0.000 1.055 760 E HN 0.472 nan 8.360 nan 0.000 0.409 761 I N 4.266 124.829 120.570 -0.012 0.000 2.307 761 I HA 0.450 4.615 4.170 -0.008 0.000 0.287 761 I C -0.264 175.859 176.117 0.010 0.000 1.054 761 I CA -0.175 61.111 61.300 -0.022 0.000 1.218 761 I CB 0.938 38.903 38.000 -0.059 0.000 1.398 761 I HN 0.467 nan 8.210 nan 0.000 0.475 762 A N 7.927 130.766 122.820 0.032 0.000 2.599 762 A HA 0.560 4.875 4.320 -0.008 0.000 0.294 762 A C -2.455 175.188 177.584 0.099 0.000 1.055 762 A CA -0.838 51.226 52.037 0.045 0.000 0.683 762 A CB 1.232 20.246 19.000 0.023 0.000 1.278 762 A HN 0.380 nan 8.150 nan 0.000 0.412 763 P HA -0.050 nan 4.420 nan 0.000 0.226 763 P C 0.107 177.659 177.300 0.421 0.000 1.153 763 P CA 1.570 64.791 63.100 0.201 0.000 0.777 763 P CB -0.021 31.724 31.700 0.075 0.000 0.794 764 H N -0.687 118.501 119.070 0.198 0.000 2.966 764 H HA 0.577 5.127 4.556 -0.011 0.000 0.347 764 H C -1.040 174.328 175.328 0.066 0.000 1.048 764 H CA -0.720 55.406 56.048 0.129 0.000 1.295 764 H CB 1.161 30.974 29.762 0.084 0.000 1.744 764 H HN -0.147 nan 8.280 nan 0.000 0.513 765 A N 5.545 128.098 122.820 -0.445 0.000 3.026 765 A HA 0.149 4.464 4.320 -0.008 0.000 0.272 765 A C 1.038 178.348 177.584 -0.458 0.000 1.782 765 A CA -0.229 51.626 52.037 -0.304 0.000 1.451 765 A CB -1.003 17.935 19.000 -0.104 0.000 1.081 765 A HN 0.784 nan 8.150 nan 0.000 0.611 766 L N 1.446 122.446 121.223 -0.371 0.000 2.217 766 L HA 0.043 4.379 4.340 -0.008 0.000 0.211 766 L C 1.782 178.571 176.870 -0.135 0.000 1.107 766 L CA 1.472 56.181 54.840 -0.218 0.000 0.783 766 L CB -0.071 41.969 42.059 -0.031 0.000 0.919 766 L HN 0.663 nan 8.230 nan 0.000 0.442 767 L N -1.143 119.998 121.223 -0.138 0.000 2.591 767 L HA 0.004 4.339 4.340 -0.008 0.000 0.228 767 L C 2.156 179.011 176.870 -0.025 0.000 1.133 767 L CA -0.223 54.563 54.840 -0.091 0.000 0.880 767 L CB -0.575 41.419 42.059 -0.109 0.000 1.033 767 L HN 0.283 nan 8.230 nan 0.000 0.450 768 Q N 0.984 120.755 119.800 -0.048 0.000 2.047 768 Q HA -0.282 4.053 4.340 -0.008 0.000 0.211 768 Q C 2.452 178.445 176.000 -0.012 0.000 1.005 768 Q CA 2.350 58.139 55.803 -0.024 0.000 0.866 768 Q CB -0.387 28.332 28.738 -0.032 0.000 0.938 768 Q HN 0.585 nan 8.270 nan 0.000 0.414 769 A N 0.180 122.990 122.820 -0.017 0.000 1.858 769 A HA -0.143 4.172 4.320 -0.008 0.000 0.216 769 A C 2.478 180.058 177.584 -0.007 0.000 1.190 769 A CA 1.770 53.799 52.037 -0.014 0.000 0.617 769 A CB -0.948 18.042 19.000 -0.017 0.000 0.827 769 A HN 0.229 nan 8.150 nan 0.000 0.443 770 V N 0.111 120.031 119.914 0.009 0.000 2.324 770 V HA -0.284 3.831 4.120 -0.008 0.000 0.250 770 V C 2.596 178.708 176.094 0.030 0.000 1.060 770 V CA 2.147 64.468 62.300 0.035 0.000 1.042 770 V CB -0.644 31.227 31.823 0.079 0.000 0.650 770 V HN 0.570 nan 8.190 nan 0.000 0.450 771 L N -0.512 120.733 121.223 0.037 0.000 2.056 771 L HA -0.180 4.155 4.340 -0.008 0.000 0.207 771 L C 2.762 179.607 176.870 -0.041 0.000 1.078 771 L CA 1.776 56.616 54.840 0.000 0.000 0.749 771 L CB -0.747 41.328 42.059 0.025 0.000 0.901 771 L HN 0.218 nan 8.230 nan 0.000 0.433 772 K N 0.247 120.629 120.400 -0.030 0.000 2.032 772 K HA -0.159 4.156 4.320 -0.008 0.000 0.209 772 K C 2.213 178.782 176.600 -0.050 0.000 1.048 772 K CA 1.541 57.805 56.287 -0.040 0.000 0.927 772 K CB -0.317 32.166 32.500 -0.029 0.000 0.712 772 K HN 0.379 nan 8.250 nan 0.000 0.441 773 R N -1.438 119.036 120.500 -0.044 0.000 2.092 773 R HA 0.000 4.335 4.340 -0.008 0.000 0.231 773 R C 2.677 178.935 176.300 -0.071 0.000 1.119 773 R CA 1.463 57.534 56.100 -0.049 0.000 0.970 773 R CB -0.479 29.800 30.300 -0.035 0.000 0.864 773 R HN 0.506 nan 8.270 nan 0.000 0.440 774 G N 0.490 109.238 108.800 -0.088 0.000 2.539 774 G HA2 0.081 4.036 3.960 -0.008 0.000 0.215 774 G HA3 0.081 4.036 3.960 -0.008 0.000 0.215 774 G C 0.569 175.366 174.900 -0.171 0.000 1.141 774 G CA -0.161 44.858 45.100 -0.137 0.000 0.806 774 G HN -0.013 nan 8.290 nan 0.000 0.533 775 L N 1.544 122.672 121.223 -0.160 0.000 2.334 775 L HA 0.313 4.648 4.340 -0.008 0.000 0.277 775 L C 0.438 177.215 176.870 -0.156 0.000 1.075 775 L CA -1.049 53.680 54.840 -0.185 0.000 0.804 775 L CB 1.488 43.437 42.059 -0.183 0.000 1.174 775 L HN 0.180 nan 8.230 nan 0.000 0.438 776 K N 2.512 122.810 120.400 -0.170 0.000 2.485 776 K HA 0.074 4.389 4.320 -0.008 0.000 0.277 776 K C -2.004 174.508 176.600 -0.146 0.000 0.990 776 K CA -1.090 55.106 56.287 -0.151 0.000 0.994 776 K CB 0.276 32.680 32.500 -0.159 0.000 0.906 776 K HN 0.299 nan 8.250 nan 0.000 0.488 777 P HA -0.098 nan 4.420 nan 0.000 0.230 777 P C 0.287 177.518 177.300 -0.115 0.000 1.158 777 P CA 0.829 63.866 63.100 -0.104 0.000 0.769 777 P CB 0.034 31.684 31.700 -0.082 0.000 0.807 778 S N -1.842 113.754 115.700 -0.174 0.000 2.660 778 S HA 0.047 4.512 4.470 -0.008 0.000 0.223 778 S C 0.924 175.420 174.600 -0.174 0.000 0.963 778 S CA -0.277 57.789 58.200 -0.224 0.000 0.932 778 S CB -1.294 61.613 63.200 -0.489 0.000 0.775 778 S HN 0.110 nan 8.310 nan 0.000 0.531 779 C N 2.236 121.458 119.300 -0.131 0.000 2.405 779 C HA 0.583 5.038 4.460 -0.008 0.000 0.365 779 C C 0.918 175.880 174.990 -0.047 0.000 1.233 779 C CA -0.465 58.502 59.018 -0.086 0.000 2.230 779 C CB 0.729 28.402 27.740 -0.112 0.000 2.443 779 C HN 0.345 nan 8.230 nan 0.000 0.556 780 T N 3.549 118.092 114.554 -0.019 0.000 2.771 780 T HA 0.553 4.898 4.350 -0.008 0.000 0.281 780 T C -0.443 174.250 174.700 -0.012 0.000 0.982 780 T CA 0.054 62.147 62.100 -0.011 0.000 0.978 780 T CB 0.333 69.202 68.868 0.002 0.000 0.930 780 T HN 0.405 nan 8.240 nan 0.000 0.447 781 I N 4.395 124.953 120.570 -0.019 0.000 2.389 781 I HA 0.487 4.652 4.170 -0.008 0.000 0.288 781 I C -0.530 175.569 176.117 -0.030 0.000 0.999 781 I CA -0.632 60.658 61.300 -0.016 0.000 1.129 781 I CB 1.433 39.423 38.000 -0.017 0.000 1.288 781 I HN 0.457 nan 8.210 nan 0.000 0.444 782 I N 8.433 128.978 120.570 -0.042 0.000 2.418 782 I HA 0.423 4.588 4.170 -0.008 0.000 0.287 782 I C -2.391 173.674 176.117 -0.088 0.000 1.008 782 I CA -1.881 59.364 61.300 -0.092 0.000 1.104 782 I CB 2.101 40.023 38.000 -0.130 0.000 1.264 782 I HN 0.288 nan 8.210 nan 0.000 0.438 783 P HA 0.358 nan 4.420 nan 0.000 0.282 783 P C -0.204 177.044 177.300 -0.087 0.000 1.259 783 P CA -0.410 62.681 63.100 -0.016 0.000 0.826 783 P CB 2.227 34.004 31.700 0.129 0.000 1.064 784 L N -0.449 120.815 121.223 0.068 0.000 2.803 784 L HA 0.364 4.699 4.340 -0.008 0.000 0.246 784 L C 1.071 178.158 176.870 0.362 0.000 1.100 784 L CA 0.485 55.393 54.840 0.114 0.000 0.919 784 L CB 0.169 42.335 42.059 0.178 0.000 1.285 784 L HN 0.299 nan 8.230 nan 0.000 0.522 785 M N -0.415 119.428 119.600 0.405 0.000 2.593 785 M HA 0.397 4.872 4.480 -0.008 0.000 0.290 785 M C -1.170 175.254 176.300 0.208 0.000 1.244 785 M CA -0.428 55.100 55.300 0.379 0.000 0.857 785 M CB 3.422 36.189 32.600 0.279 0.000 1.738 785 M HN -0.220 nan 8.290 nan 0.000 0.461 786 K N 0.818 121.171 120.400 -0.078 0.000 2.482 786 K HA 0.317 4.632 4.320 -0.008 0.000 0.251 786 K C -0.994 175.439 176.600 -0.280 0.000 0.936 786 K CA -0.623 55.556 56.287 -0.181 0.000 0.791 786 K CB 2.305 34.373 32.500 -0.720 0.000 1.213 786 K HN 0.382 nan 8.250 nan 0.000 0.428 787 K N 3.004 123.150 120.400 -0.423 0.000 2.504 787 K HA -0.074 4.241 4.320 -0.008 0.000 0.278 787 K C -0.444 175.397 176.600 -1.264 0.000 1.025 787 K CA 1.469 56.878 56.287 -1.464 0.000 1.093 787 K CB -0.349 31.357 32.500 -1.324 0.000 0.873 787 K HN 0.918 nan 8.250 nan 0.000 0.483 788 D N 0.514 119.746 120.400 -1.947 0.000 3.077 788 D HA -0.204 4.431 4.640 -0.008 0.000 0.217 788 D C 0.139 176.193 176.300 -0.410 0.000 1.162 788 D CA 1.088 54.570 54.000 -0.864 0.000 0.943 788 D CB -1.395 39.115 40.800 -0.484 0.000 1.122 788 D HN 0.839 nan 8.370 nan 0.000 0.413 789 H N 0.217 119.012 119.070 -0.460 0.000 2.972 789 H HA 0.157 4.708 4.556 -0.007 0.000 0.343 789 H C 1.874 177.155 175.328 -0.079 0.000 1.054 789 H CA 1.859 57.761 56.048 -0.245 0.000 1.412 789 H CB 0.809 30.410 29.762 -0.269 0.000 1.385 789 H HN 0.320 nan 8.280 nan 0.000 0.600 790 R N 3.445 123.809 120.500 -0.227 0.000 2.127 790 R HA -0.128 4.207 4.340 -0.008 0.000 0.238 790 R C 0.504 176.905 176.300 0.169 0.000 1.134 790 R CA 1.961 58.042 56.100 -0.032 0.000 0.975 790 R CB -0.219 30.016 30.300 -0.109 0.000 0.865 790 R HN 0.781 nan 8.270 nan 0.000 0.447 791 D N -1.648 119.024 120.400 0.452 0.000 2.312 791 D HA 0.131 4.766 4.640 -0.008 0.000 0.229 791 D C -0.770 175.709 176.300 0.297 0.000 1.337 791 D CA -0.572 53.634 54.000 0.343 0.000 0.964 791 D CB 0.075 41.023 40.800 0.245 0.000 1.456 791 D HN 0.082 nan 8.370 nan 0.000 0.547 792 N N 2.078 120.880 118.700 0.169 0.000 2.512 792 N HA -0.071 4.664 4.740 -0.008 0.000 0.183 792 N C 1.620 177.184 175.510 0.091 0.000 1.073 792 N CA 0.133 53.216 53.050 0.056 0.000 0.911 792 N CB 0.363 38.920 38.487 0.116 0.000 0.964 792 N HN 0.419 nan 8.380 nan 0.000 0.447 793 L N 1.691 122.962 121.223 0.080 0.000 2.109 793 L HA -0.028 4.308 4.340 -0.008 0.000 0.207 793 L C 2.158 179.131 176.870 0.171 0.000 1.086 793 L CA 1.619 56.519 54.840 0.101 0.000 0.760 793 L CB -0.586 41.515 42.059 0.071 0.000 0.910 793 L HN 0.107 nan 8.230 nan 0.000 0.437 794 E N -1.165 119.132 120.200 0.162 0.000 2.051 794 E HA -0.304 4.041 4.350 -0.008 0.000 0.192 794 E C 2.194 178.876 176.600 0.137 0.000 0.991 794 E CA 1.655 58.157 56.400 0.171 0.000 0.799 794 E CB -0.346 29.488 29.700 0.224 0.000 0.748 794 E HN 0.527 nan 8.360 nan 0.000 0.449 795 F N 0.010 119.891 119.950 -0.114 0.000 2.146 795 F HA -0.168 4.357 4.527 -0.003 0.000 0.298 795 F C 1.996 177.747 175.800 -0.082 0.000 1.096 795 F CA 1.314 59.191 58.000 -0.206 0.000 1.275 795 F CB -0.241 38.398 39.000 -0.603 0.000 1.008 795 F HN 0.101 nan 8.300 nan 0.000 0.480 796 F N 0.919 120.819 119.950 -0.083 0.000 2.069 796 F HA -0.233 4.288 4.527 -0.010 0.000 0.298 796 F C 1.872 177.562 175.800 -0.184 0.000 1.113 796 F CA 1.899 59.810 58.000 -0.147 0.000 1.214 796 F CB -0.710 38.229 39.000 -0.102 0.000 0.978 796 F HN -0.081 nan 8.300 nan 0.000 0.474 797 L N -0.109 121.050 121.223 -0.107 0.000 2.083 797 L HA -0.175 4.160 4.340 -0.008 0.000 0.209 797 L C 2.813 179.497 176.870 -0.309 0.000 1.083 797 L CA 1.046 55.776 54.840 -0.183 0.000 0.752 797 L CB -1.209 40.892 42.059 0.069 0.000 0.899 797 L HN 0.278 nan 8.230 nan 0.000 0.433 798 A N 0.422 123.099 122.820 -0.237 0.000 1.908 798 A HA -0.178 4.138 4.320 -0.008 0.000 0.218 798 A C 2.391 179.634 177.584 -0.570 0.000 1.181 798 A CA 1.926 53.791 52.037 -0.286 0.000 0.627 798 A CB -1.236 17.714 19.000 -0.084 0.000 0.818 798 A HN 0.458 nan 8.150 nan 0.000 0.445 799 G N -0.227 108.224 108.800 -0.581 0.000 2.402 799 G HA2 -0.102 3.854 3.960 -0.008 0.000 0.216 799 G HA3 -0.102 3.854 3.960 -0.008 0.000 0.216 799 G C 1.341 175.911 174.900 -0.550 0.000 1.162 799 G CA 1.016 45.777 45.100 -0.565 0.000 0.777 799 G HN 0.352 nan 8.290 nan 0.000 0.539 800 I N 2.149 122.332 120.570 -0.645 0.000 2.286 800 I HA -0.074 4.091 4.170 -0.008 0.000 0.248 800 I C 3.002 178.853 176.117 -0.443 0.000 1.115 800 I CA 1.021 62.010 61.300 -0.519 0.000 1.392 800 I CB -1.527 36.152 38.000 -0.535 0.000 1.065 800 I HN 0.212 nan 8.210 nan 0.000 0.418 801 G N 0.866 109.272 108.800 -0.656 0.000 2.440 801 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.218 801 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.218 801 G C 1.870 176.349 174.900 -0.702 0.000 1.154 801 G CA 0.422 44.943 45.100 -0.965 0.000 0.767 801 G HN 0.342 nan 8.290 nan 0.000 0.552 802 R N -0.287 119.842 120.500 -0.618 0.000 2.189 802 R HA 0.150 4.485 4.340 -0.008 0.000 0.223 802 R C 2.536 178.759 176.300 -0.128 0.000 1.092 802 R CA 0.373 56.327 56.100 -0.244 0.000 0.989 802 R CB -0.337 29.843 30.300 -0.199 0.000 0.876 802 R HN 0.342 nan 8.270 nan 0.000 0.457 803 L N -0.624 120.505 121.223 -0.156 0.000 2.046 803 L HA -0.219 4.116 4.340 -0.008 0.000 0.208 803 L C 2.462 179.328 176.870 -0.007 0.000 1.077 803 L CA 1.446 56.242 54.840 -0.073 0.000 0.747 803 L CB -0.533 41.476 42.059 -0.084 0.000 0.896 803 L HN 0.224 nan 8.230 nan 0.000 0.432 804 H N 0.493 119.502 119.070 -0.100 0.000 2.267 804 H HA -0.185 4.366 4.556 -0.009 0.000 0.297 804 H C 2.179 177.501 175.328 -0.009 0.000 1.080 804 H CA 1.869 57.892 56.048 -0.042 0.000 1.278 804 H CB -0.212 29.535 29.762 -0.025 0.000 1.365 804 H HN 0.112 nan 8.280 nan 0.000 0.489 805 L N -0.044 121.214 121.223 0.059 0.000 2.189 805 L HA -0.164 4.171 4.340 -0.008 0.000 0.214 805 L C 2.120 178.965 176.870 -0.041 0.000 1.097 805 L CA 1.657 56.510 54.840 0.022 0.000 0.764 805 L CB -0.643 41.486 42.059 0.116 0.000 0.900 805 L HN 0.438 nan 8.230 nan 0.000 0.436 806 S N -1.406 114.271 115.700 -0.039 0.000 2.577 806 S HA 0.285 4.750 4.470 -0.008 0.000 0.219 806 S C 1.333 175.904 174.600 -0.049 0.000 0.962 806 S CA 0.268 58.447 58.200 -0.034 0.000 0.921 806 S CB 0.784 63.975 63.200 -0.013 0.000 0.789 806 S HN 0.542 nan 8.310 nan 0.000 0.497 807 G N 0.914 109.660 108.800 -0.089 0.000 2.176 807 G HA2 -0.158 3.797 3.960 -0.008 0.000 0.232 807 G HA3 -0.158 3.797 3.960 -0.008 0.000 0.232 807 G C -0.122 174.745 174.900 -0.055 0.000 0.986 807 G CA -0.068 44.977 45.100 -0.092 0.000 0.643 807 G HN 0.463 nan 8.290 nan 0.000 0.522 808 I N 1.745 122.299 120.570 -0.027 0.000 2.365 808 I HA 0.291 4.456 4.170 -0.008 0.000 0.291 808 I C -0.114 176.024 176.117 0.035 0.000 1.004 808 I CA -0.921 60.384 61.300 0.007 0.000 1.311 808 I CB 1.459 39.470 38.000 0.019 0.000 1.401 808 I HN 0.117 nan 8.210 nan 0.000 0.491 809 D N 6.728 127.152 120.400 0.040 0.000 2.393 809 D HA 0.380 5.015 4.640 -0.008 0.000 0.232 809 D C -0.698 175.633 176.300 0.052 0.000 1.192 809 D CA -0.047 53.992 54.000 0.065 0.000 0.882 809 D CB 0.875 41.702 40.800 0.044 0.000 1.038 809 D HN 0.617 nan 8.370 nan 0.000 0.499 810 A N 4.380 127.234 122.820 0.056 0.000 2.545 810 A HA 0.200 4.515 4.320 -0.008 0.000 0.300 810 A C -0.303 177.282 177.584 0.002 0.000 1.252 810 A CA -0.898 51.151 52.037 0.020 0.000 0.753 810 A CB 0.677 19.670 19.000 -0.012 0.000 1.144 810 A HN 0.496 nan 8.150 nan 0.000 0.457 811 N N 4.154 122.861 118.700 0.011 0.000 2.406 811 N HA 0.254 4.989 4.740 -0.008 0.000 0.251 811 N C -1.757 173.770 175.510 0.028 0.000 1.069 811 N CA -1.926 51.126 53.050 0.003 0.000 0.947 811 N CB 1.560 40.053 38.487 0.010 0.000 1.111 811 N HN 0.313 nan 8.380 nan 0.000 0.497 812 P HA -0.005 nan 4.420 nan 0.000 0.237 812 P C 0.500 177.939 177.300 0.231 0.000 1.178 812 P CA 0.460 63.637 63.100 0.128 0.000 0.766 812 P CB 0.507 32.304 31.700 0.162 0.000 0.876 813 N N 1.257 120.048 118.700 0.151 0.000 2.137 813 N HA -0.171 4.564 4.740 -0.008 0.000 0.190 813 N C 1.890 177.497 175.510 0.163 0.000 1.017 813 N CA 1.776 54.923 53.050 0.163 0.000 0.859 813 N CB -1.078 37.448 38.487 0.066 0.000 1.002 813 N HN 0.138 nan 8.380 nan 0.000 0.428 814 A N 1.041 123.918 122.820 0.094 0.000 1.940 814 A HA -0.092 4.224 4.320 -0.008 0.000 0.219 814 A C 2.232 179.825 177.584 0.015 0.000 1.176 814 A CA 0.987 53.056 52.037 0.053 0.000 0.631 814 A CB -0.739 18.283 19.000 0.036 0.000 0.814 814 A HN 0.281 nan 8.150 nan 0.000 0.446 815 L N -2.226 118.972 121.223 -0.042 0.000 2.265 815 L HA -0.021 4.314 4.340 -0.008 0.000 0.215 815 L C 0.281 176.880 176.870 -0.451 0.000 1.117 815 L CA 0.373 55.033 54.840 -0.300 0.000 0.782 815 L CB -0.365 41.361 42.059 -0.555 0.000 0.914 815 L HN 0.322 nan 8.230 nan 0.000 0.441 816 F N -1.227 118.737 119.950 0.024 0.000 2.575 816 F HA 0.453 4.975 4.527 -0.009 0.000 0.330 816 F C -1.960 173.845 175.800 0.008 0.000 1.056 816 F CA -2.728 55.282 58.000 0.016 0.000 0.964 816 F CB 0.378 39.385 39.000 0.011 0.000 1.258 816 F HN -0.362 nan 8.300 nan 0.000 0.484 817 P HA 0.101 nan 4.420 nan 0.000 0.268 817 P C -2.422 174.924 177.300 0.077 0.000 1.205 817 P CA -0.724 62.443 63.100 0.112 0.000 0.771 817 P CB -0.290 31.465 31.700 0.092 0.000 0.858 818 P HA -0.008 nan 4.420 nan 0.000 0.272 818 P C 0.506 177.761 177.300 -0.074 0.000 1.230 818 P CA -0.097 62.994 63.100 -0.015 0.000 0.788 818 P CB 0.732 32.414 31.700 -0.030 0.000 0.949 819 V N -2.261 117.605 119.914 -0.079 0.000 3.647 819 V HA 0.316 4.431 4.120 -0.008 0.000 0.279 819 V C 0.392 176.386 176.094 -0.167 0.000 1.314 819 V CA 0.500 62.737 62.300 -0.105 0.000 1.125 819 V CB -0.836 30.955 31.823 -0.054 0.000 0.907 819 V HN 0.484 nan 8.190 nan 0.000 0.434 820 E N -0.549 119.531 120.200 -0.199 0.000 2.413 820 E HA 0.570 4.915 4.350 -0.008 0.000 0.277 820 E C -1.535 174.894 176.600 -0.284 0.000 0.958 820 E CA -0.862 55.400 56.400 -0.230 0.000 0.779 820 E CB 2.108 31.767 29.700 -0.070 0.000 1.278 820 E HN 0.258 nan 8.360 nan 0.000 0.456 821 F N 1.420 121.383 119.950 0.021 0.000 2.380 821 F HA 0.361 4.883 4.527 -0.008 0.000 0.325 821 F C -1.275 174.536 175.800 0.017 0.000 1.136 821 F CA -1.198 56.813 58.000 0.019 0.000 1.171 821 F CB 0.107 39.117 39.000 0.016 0.000 1.230 821 F HN 0.332 nan 8.300 nan 0.000 0.554 822 P HA 0.000 nan 4.420 nan 0.000 0.216 822 P CA 0.000 63.173 63.100 0.122 0.000 0.800 822 P CB 0.000 31.754 31.700 0.090 0.000 0.726