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 2jfd_1_A 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 VPACHNSKDT 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 0.000 176.049 176.000 0.081 0.000 1.003 419 Q CA 0.000 55.852 55.803 0.081 0.000 1.022 419 Q CB 0.000 28.802 28.738 0.106 0.000 1.108 420 S N 0.191 115.920 115.700 0.048 0.000 2.383 420 S HA -0.070 4.400 4.470 -0.001 0.000 0.229 420 S C 1.394 175.985 174.600 -0.015 0.000 1.030 420 S CA 1.063 59.271 58.200 0.014 0.000 1.002 420 S CB -0.586 62.619 63.200 0.009 0.000 0.829 420 S HN 1.112 nan 8.310 nan 0.000 0.467 421 M N 2.404 122.022 119.600 0.030 0.000 2.255 421 M HA 0.042 4.521 4.480 -0.001 0.000 0.356 421 M C -0.415 175.849 176.300 -0.060 0.000 1.338 421 M CA 0.643 55.962 55.300 0.032 0.000 0.962 421 M CB 0.168 32.831 32.600 0.105 0.000 1.877 421 M HN 0.228 nan 8.290 nan 0.000 0.463 422 R N 4.099 124.542 120.500 -0.096 0.000 2.771 422 R HA 0.523 4.862 4.340 -0.001 0.000 0.274 422 R C -1.646 174.632 176.300 -0.038 0.000 0.987 422 R CA -0.984 54.974 56.100 -0.237 0.000 0.908 422 R CB 1.469 31.581 30.300 -0.312 0.000 1.213 422 R HN 0.717 nan 8.270 nan 0.000 0.468 423 L N 2.498 123.728 121.223 0.012 0.000 2.276 423 L HA 0.458 4.797 4.340 -0.001 0.000 0.286 423 L C -1.043 175.844 176.870 0.027 0.000 1.061 423 L CA -0.569 54.313 54.840 0.071 0.000 0.807 423 L CB 0.900 43.017 42.059 0.098 0.000 1.177 423 L HN 0.503 nan 8.230 nan 0.000 0.429 424 L N 6.103 127.357 121.223 0.050 0.000 2.313 424 L HA 0.684 5.023 4.340 -0.001 0.000 0.283 424 L C -0.521 176.369 176.870 0.033 0.000 1.013 424 L CA -0.255 54.601 54.840 0.026 0.000 0.816 424 L CB 1.202 43.286 42.059 0.041 0.000 1.236 424 L HN 0.829 nan 8.230 nan 0.000 0.419 425 R N 4.410 124.871 120.500 -0.066 0.000 2.711 425 R HA 1.011 5.350 4.340 -0.001 0.000 0.284 425 R C -1.238 174.997 176.300 -0.109 0.000 0.968 425 R CA -0.724 55.271 56.100 -0.176 0.000 0.924 425 R CB 1.684 31.600 30.300 -0.640 0.000 1.162 425 R HN 0.717 nan 8.270 nan 0.000 0.465 426 A N 1.256 124.109 122.820 0.056 0.000 2.556 426 A HA 0.794 5.113 4.320 -0.001 0.000 0.294 426 A C -1.173 176.592 177.584 0.302 0.000 1.091 426 A CA -0.817 51.300 52.037 0.133 0.000 0.704 426 A CB 2.267 21.324 19.000 0.095 0.000 1.300 426 A HN 0.744 nan 8.150 nan 0.000 0.406 427 S N -1.142 114.674 115.700 0.194 0.000 2.579 427 S HA 0.946 5.415 4.470 -0.001 0.000 0.272 427 S C -0.281 174.386 174.600 0.111 0.000 1.141 427 S CA -0.190 58.110 58.200 0.167 0.000 0.843 427 S CB 2.018 65.315 63.200 0.162 0.000 1.122 427 S HN 2.209 nan 8.310 nan 0.000 0.468 428 G N 0.122 108.995 108.800 0.121 0.000 2.387 428 G HA2 0.398 4.357 3.960 -0.001 0.000 0.294 428 G HA3 0.398 4.357 3.960 -0.001 0.000 0.294 428 G C -0.777 174.213 174.900 0.150 0.000 1.509 428 G CA -0.937 44.224 45.100 0.100 0.000 0.806 428 G HN 0.525 nan 8.290 nan 0.000 0.546 429 R N -0.903 119.659 120.500 0.104 0.000 2.339 429 R HA 0.222 4.561 4.340 -0.001 0.000 0.199 429 R C 0.486 176.854 176.300 0.114 0.000 1.018 429 R CA 1.010 57.193 56.100 0.139 0.000 1.036 429 R CB 0.158 30.502 30.300 0.073 0.000 0.899 429 R HN 0.407 nan 8.270 nan 0.000 0.473 430 T N -1.233 113.305 114.554 -0.028 0.000 2.932 430 T HA 0.196 4.545 4.350 -0.001 0.000 0.318 430 T C -2.280 172.148 174.700 -0.453 0.000 1.265 430 T CA -1.784 60.086 62.100 -0.384 0.000 1.036 430 T CB 1.767 70.491 68.868 -0.241 0.000 1.209 430 T HN -0.223 nan 8.240 nan 0.000 0.484 431 P HA -0.092 nan 4.420 nan 0.000 0.216 431 P C 0.867 178.064 177.300 -0.171 0.000 1.150 431 P CA 1.355 64.220 63.100 -0.393 0.000 0.843 431 P CB 0.321 31.787 31.700 -0.389 0.000 0.787 432 E N -0.005 120.085 120.200 -0.185 0.000 2.153 432 E HA -0.095 4.254 4.350 -0.001 0.000 0.194 432 E C 2.245 178.808 176.600 -0.063 0.000 0.988 432 E CA 1.332 57.672 56.400 -0.102 0.000 0.811 432 E CB -1.036 28.605 29.700 -0.099 0.000 0.746 432 E HN 0.186 nan 8.360 nan 0.000 0.466 433 A N 0.511 123.291 122.820 -0.066 0.000 1.908 433 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 433 A C 2.433 180.017 177.584 -0.000 0.000 1.181 433 A CA 1.691 53.713 52.037 -0.025 0.000 0.627 433 A CB -0.724 18.268 19.000 -0.013 0.000 0.818 433 A HN 0.166 nan 8.150 nan 0.000 0.445 434 V N -0.298 119.623 119.914 0.011 0.000 2.323 434 V HA -0.220 3.900 4.120 -0.001 0.000 0.244 434 V C 2.666 178.775 176.094 0.026 0.000 1.041 434 V CA 1.776 64.102 62.300 0.044 0.000 1.025 434 V CB -0.874 31.002 31.823 0.087 0.000 0.656 434 V HN 0.522 nan 8.190 nan 0.000 0.451 435 Q N 0.546 120.349 119.800 0.005 0.000 2.030 435 Q HA -0.212 4.127 4.340 -0.001 0.000 0.204 435 Q C 2.516 178.519 176.000 0.005 0.000 0.986 435 Q CA 2.062 57.864 55.803 -0.001 0.000 0.843 435 Q CB -0.480 28.248 28.738 -0.017 0.000 0.904 435 Q HN 0.575 nan 8.270 nan 0.000 0.420 436 K N 0.828 121.229 120.400 0.001 0.000 2.063 436 K HA -0.105 4.215 4.320 -0.001 0.000 0.208 436 K C 2.266 178.879 176.600 0.021 0.000 1.048 436 K CA 0.840 57.132 56.287 0.009 0.000 0.928 436 K CB -0.765 31.736 32.500 0.001 0.000 0.713 436 K HN 0.295 nan 8.250 nan 0.000 0.442 437 L N 0.071 121.306 121.223 0.020 0.000 2.027 437 L HA -0.102 4.237 4.340 -0.001 0.000 0.206 437 L C 2.376 179.270 176.870 0.040 0.000 1.074 437 L CA 1.430 56.284 54.840 0.024 0.000 0.745 437 L CB -0.284 41.788 42.059 0.021 0.000 0.898 437 L HN 0.229 nan 8.230 nan 0.000 0.433 438 L N -0.824 120.421 121.223 0.036 0.000 2.046 438 L HA -0.247 4.093 4.340 -0.001 0.000 0.208 438 L C 2.458 179.357 176.870 0.048 0.000 1.077 438 L CA 1.304 56.167 54.840 0.040 0.000 0.747 438 L CB -0.621 41.451 42.059 0.022 0.000 0.896 438 L HN 0.313 nan 8.230 nan 0.000 0.432 439 E N -0.292 119.931 120.200 0.040 0.000 2.097 439 E HA -0.275 4.074 4.350 -0.001 0.000 0.196 439 E C 2.317 178.965 176.600 0.080 0.000 1.000 439 E CA 1.269 57.697 56.400 0.047 0.000 0.804 439 E CB -0.022 29.698 29.700 0.034 0.000 0.740 439 E HN 0.498 nan 8.360 nan 0.000 0.454 440 Q N -0.672 119.184 119.800 0.093 0.000 2.079 440 Q HA -0.099 4.240 4.340 -0.001 0.000 0.200 440 Q C 2.349 178.466 176.000 0.194 0.000 0.974 440 Q CA 1.338 57.220 55.803 0.133 0.000 0.840 440 Q CB -0.320 28.479 28.738 0.101 0.000 0.898 440 Q HN 0.347 nan 8.270 nan 0.000 0.430 441 G N 1.302 110.219 108.800 0.194 0.000 2.418 441 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 441 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 441 G C 1.494 176.484 174.900 0.149 0.000 1.158 441 G CA 0.737 45.971 45.100 0.224 0.000 0.771 441 G HN 0.282 nan 8.290 nan 0.000 0.545 442 L N 1.598 122.883 121.223 0.103 0.000 2.012 442 L HA -0.042 4.297 4.340 -0.001 0.000 0.210 442 L C 2.736 179.637 176.870 0.052 0.000 1.073 442 L CA 1.928 56.805 54.840 0.062 0.000 0.748 442 L CB -0.326 41.758 42.059 0.042 0.000 0.891 442 L HN 0.318 nan 8.230 nan 0.000 0.431 443 R N -1.586 118.968 120.500 0.089 0.000 2.328 443 R HA -0.014 4.326 4.340 -0.001 0.000 0.200 443 R C -0.036 176.195 176.300 -0.115 0.000 0.983 443 R CA 0.501 56.613 56.100 0.020 0.000 1.062 443 R CB -0.714 29.599 30.300 0.022 0.000 0.956 443 R HN 0.503 nan 8.270 nan 0.000 0.479 444 H N -0.216 118.748 119.070 -0.178 0.000 2.637 444 H HA 0.266 4.821 4.556 -0.001 0.000 0.245 444 H C 0.872 176.100 175.328 -0.166 0.000 1.190 444 H CA -0.369 55.488 56.048 -0.318 0.000 0.934 444 H CB 1.076 30.333 29.762 -0.842 0.000 1.950 444 H HN 0.088 nan 8.280 nan 0.000 0.614 445 S N 0.162 115.856 115.700 -0.011 0.000 2.380 445 S HA -0.315 4.154 4.470 -0.001 0.000 0.229 445 S C 2.292 176.887 174.600 -0.009 0.000 1.043 445 S CA 1.906 60.108 58.200 0.004 0.000 1.038 445 S CB -0.172 63.023 63.200 -0.008 0.000 0.872 445 S HN 0.767 nan 8.310 nan 0.000 0.456 446 Q N 0.644 120.422 119.800 -0.036 0.000 2.360 446 Q HA 0.170 4.509 4.340 -0.001 0.000 0.202 446 Q C 0.507 176.495 176.000 -0.019 0.000 0.915 446 Q CA 0.549 56.334 55.803 -0.030 0.000 0.943 446 Q CB -0.248 28.467 28.738 -0.039 0.000 1.064 446 Q HN 0.467 nan 8.270 nan 0.000 0.511 447 D N 0.136 120.531 120.400 -0.009 0.000 2.456 447 D HA 0.426 5.065 4.640 -0.001 0.000 0.219 447 D C 1.144 177.506 176.300 0.102 0.000 1.126 447 D CA 0.379 54.400 54.000 0.036 0.000 0.890 447 D CB 0.724 41.533 40.800 0.014 0.000 1.025 447 D HN 0.252 nan 8.370 nan 0.000 0.511 448 L N 3.760 125.019 121.223 0.061 0.000 2.109 448 L HA 0.074 4.413 4.340 -0.001 0.000 0.207 448 L C 2.518 179.432 176.870 0.074 0.000 1.086 448 L CA 1.926 56.792 54.840 0.043 0.000 0.760 448 L CB -1.565 40.497 42.059 0.005 0.000 0.910 448 L HN 0.596 nan 8.230 nan 0.000 0.437 449 A N -1.112 121.763 122.820 0.091 0.000 1.908 449 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 449 A C 2.320 179.972 177.584 0.114 0.000 1.181 449 A CA 1.778 53.868 52.037 0.089 0.000 0.627 449 A CB -0.777 18.275 19.000 0.087 0.000 0.818 449 A HN 0.851 nan 8.150 nan 0.000 0.445 450 F N 0.382 120.333 119.950 0.001 0.000 2.084 450 F HA -0.091 4.435 4.527 -0.001 0.000 0.296 450 F C 2.002 177.786 175.800 -0.026 0.000 1.111 450 F CA 1.662 59.656 58.000 -0.010 0.000 1.224 450 F CB -0.173 38.836 39.000 0.015 0.000 0.991 450 F HN 0.127 nan 8.300 nan 0.000 0.471 451 L N -0.760 120.614 121.223 0.252 0.000 2.042 451 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 451 L C 2.730 179.594 176.870 -0.011 0.000 1.076 451 L CA 1.609 56.512 54.840 0.105 0.000 0.749 451 L CB -1.109 40.999 42.059 0.083 0.000 0.893 451 L HN 0.212 nan 8.230 nan 0.000 0.432 452 S N -0.138 115.561 115.700 -0.002 0.000 2.370 452 S HA -0.274 4.195 4.470 -0.001 0.000 0.226 452 S C 2.029 176.601 174.600 -0.047 0.000 1.033 452 S CA 1.884 60.076 58.200 -0.014 0.000 1.011 452 S CB -0.198 63.007 63.200 0.008 0.000 0.852 452 S HN 0.409 nan 8.310 nan 0.000 0.457 453 M N 0.392 119.940 119.600 -0.086 0.000 2.067 453 M HA -0.112 4.367 4.480 -0.001 0.000 0.260 453 M C 1.865 178.069 176.300 -0.160 0.000 1.069 453 M CA 1.738 56.958 55.300 -0.133 0.000 1.117 453 M CB -0.427 32.051 32.600 -0.203 0.000 1.334 453 M HN 0.332 nan 8.290 nan 0.000 0.407 454 L N 1.609 122.699 121.223 -0.222 0.000 2.043 454 L HA -0.271 4.068 4.340 -0.001 0.000 0.212 454 L C 2.299 179.106 176.870 -0.105 0.000 1.075 454 L CA 1.628 56.357 54.840 -0.184 0.000 0.752 454 L CB -1.248 40.705 42.059 -0.176 0.000 0.891 454 L HN 0.432 nan 8.230 nan 0.000 0.432 455 N N -0.491 118.159 118.700 -0.083 0.000 2.188 455 N HA -0.157 4.582 4.740 -0.001 0.000 0.184 455 N C 1.436 176.912 175.510 -0.057 0.000 1.018 455 N CA 1.263 54.271 53.050 -0.071 0.000 0.858 455 N CB -0.323 38.136 38.487 -0.048 0.000 0.989 455 N HN 0.389 nan 8.380 nan 0.000 0.426 456 D N 0.938 121.310 120.400 -0.047 0.000 2.117 456 D HA -0.054 4.586 4.640 -0.001 0.000 0.197 456 D C 2.056 178.339 176.300 -0.028 0.000 0.987 456 D CA 0.483 54.465 54.000 -0.031 0.000 0.829 456 D CB -0.208 40.574 40.800 -0.030 0.000 0.961 456 D HN 0.284 nan 8.370 nan 0.000 0.460 457 I N 1.357 121.900 120.570 -0.044 0.000 2.361 457 I HA -0.232 3.938 4.170 -0.001 0.000 0.251 457 I C 2.359 178.474 176.117 -0.003 0.000 1.133 457 I CA 0.885 62.165 61.300 -0.034 0.000 1.413 457 I CB -0.117 37.846 38.000 -0.061 0.000 1.073 457 I HN -0.087 nan 8.210 nan 0.000 0.424 458 A N 0.724 123.544 122.820 0.000 0.000 2.121 458 A HA 0.157 4.477 4.320 -0.001 0.000 0.218 458 A C 1.729 179.392 177.584 0.132 0.000 1.154 458 A CA 0.802 52.876 52.037 0.062 0.000 0.679 458 A CB -0.613 18.374 19.000 -0.021 0.000 0.795 458 A HN 0.328 nan 8.150 nan 0.000 0.458 459 A N 0.600 123.464 122.820 0.074 0.000 2.897 459 A HA 0.478 4.797 4.320 -0.001 0.000 0.287 459 A C -0.352 177.264 177.584 0.052 0.000 1.748 459 A CA 0.194 52.277 52.037 0.076 0.000 1.397 459 A CB -0.843 18.182 19.000 0.041 0.000 1.049 459 A HN 0.396 nan 8.150 nan 0.000 0.592 460 V N 4.477 124.426 119.914 0.059 0.000 2.612 460 V HA 0.275 4.395 4.120 -0.001 0.000 0.301 460 V C -2.431 173.668 176.094 0.009 0.000 1.059 460 V CA -1.575 60.743 62.300 0.030 0.000 0.886 460 V CB 1.969 33.812 31.823 0.033 0.000 1.007 460 V HN 0.630 nan 8.190 nan 0.000 0.426 461 P HA -0.010 nan 4.420 nan 0.000 0.263 461 P C 0.864 178.144 177.300 -0.032 0.000 1.168 461 P CA 0.550 63.637 63.100 -0.021 0.000 0.759 461 P CB 0.691 32.381 31.700 -0.017 0.000 0.782 462 A N 3.464 126.250 122.820 -0.058 0.000 1.940 462 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 462 A C 2.111 179.659 177.584 -0.060 0.000 1.176 462 A CA 2.382 54.372 52.037 -0.079 0.000 0.631 462 A CB -1.693 17.241 19.000 -0.110 0.000 0.814 462 A HN 0.560 nan 8.150 nan 0.000 0.446 463 T N 0.276 114.801 114.554 -0.048 0.000 2.594 463 T HA -0.289 4.060 4.350 -0.001 0.000 0.266 463 T C 2.113 176.803 174.700 -0.017 0.000 1.070 463 T CA 2.608 64.689 62.100 -0.033 0.000 1.166 463 T CB -0.576 68.277 68.868 -0.026 0.000 0.862 463 T HN 0.710 nan 8.240 nan 0.000 0.436 464 A N 0.393 123.207 122.820 -0.010 0.000 1.843 464 A HA 0.328 4.647 4.320 -0.001 0.000 0.213 464 A C 1.378 178.974 177.584 0.020 0.000 1.202 464 A CA 0.694 52.734 52.037 0.005 0.000 0.607 464 A CB -0.052 18.951 19.000 0.005 0.000 0.847 464 A HN 0.488 nan 8.150 nan 0.000 0.445 465 M N 0.664 120.275 119.600 0.019 0.000 2.065 465 M HA 0.260 4.739 4.480 -0.001 0.000 0.308 465 M C -2.266 174.049 176.300 0.025 0.000 0.939 465 M CA -1.649 53.681 55.300 0.050 0.000 0.890 465 M CB 2.284 34.917 32.600 0.054 0.000 1.383 465 M HN 0.088 nan 8.290 nan 0.000 0.381 466 P HA 0.019 nan 4.420 nan 0.000 0.242 466 P C -0.494 176.558 177.300 -0.415 0.000 1.197 466 P CA 0.755 63.749 63.100 -0.178 0.000 0.765 466 P CB -0.120 31.452 31.700 -0.214 0.000 0.936 467 F N 0.301 120.237 119.950 -0.024 0.000 2.444 467 F HA 0.482 5.008 4.527 -0.001 0.000 0.342 467 F C 1.034 176.823 175.800 -0.018 0.000 1.121 467 F CA -0.772 57.217 58.000 -0.019 0.000 0.997 467 F CB 1.844 40.840 39.000 -0.007 0.000 1.130 467 F HN -0.416 nan 8.300 nan 0.000 0.454 468 R N 1.057 121.603 120.500 0.077 0.000 2.807 468 R HA 0.860 5.199 4.340 -0.001 0.000 0.276 468 R C -0.406 175.986 176.300 0.153 0.000 0.979 468 R CA -1.000 55.132 56.100 0.053 0.000 0.928 468 R CB 2.343 32.480 30.300 -0.272 0.000 1.191 468 R HN 0.850 nan 8.270 nan 0.000 0.471 469 G N 0.601 109.555 108.800 0.256 0.000 2.695 469 G HA2 0.582 4.541 3.960 -0.001 0.000 0.290 469 G HA3 0.582 4.541 3.960 -0.001 0.000 0.290 469 G C -2.007 173.088 174.900 0.325 0.000 1.410 469 G CA -0.568 44.665 45.100 0.223 0.000 0.844 469 G HN 0.547 nan 8.290 nan 0.000 0.478 470 Y N -2.194 118.159 120.300 0.090 0.000 2.638 470 Y HA 0.861 5.410 4.550 -0.001 0.000 0.335 470 Y C -0.637 175.278 175.900 0.025 0.000 1.155 470 Y CA -1.368 56.758 58.100 0.043 0.000 1.046 470 Y CB 1.468 39.945 38.460 0.029 0.000 1.303 470 Y HN 1.333 nan 8.280 nan 0.000 0.460 471 A N 1.254 124.136 122.820 0.105 0.000 2.547 471 A HA 0.659 4.979 4.320 -0.001 0.000 0.297 471 A C -2.105 175.564 177.584 0.141 0.000 1.056 471 A CA -0.767 51.281 52.037 0.018 0.000 0.688 471 A CB 1.453 20.442 19.000 -0.018 0.000 1.282 471 A HN 0.945 nan 8.150 nan 0.000 0.400 472 V N 3.347 123.344 119.914 0.138 0.000 2.320 472 V HA 0.287 4.406 4.120 -0.001 0.000 0.265 472 V C -0.008 176.135 176.094 0.081 0.000 1.048 472 V CA -0.101 62.278 62.300 0.131 0.000 0.865 472 V CB 0.244 32.163 31.823 0.160 0.000 1.043 472 V HN 0.671 nan 8.190 nan 0.000 0.474 473 L N 4.776 126.033 121.223 0.058 0.000 2.331 473 L HA 0.751 5.090 4.340 -0.001 0.000 0.278 473 L C 0.914 177.806 176.870 0.037 0.000 1.106 473 L CA 0.237 55.100 54.840 0.038 0.000 0.824 473 L CB 0.705 42.779 42.059 0.025 0.000 1.142 473 L HN 0.893 nan 8.230 nan 0.000 0.443 474 G N 1.677 110.499 108.800 0.037 0.000 2.895 474 G HA2 0.356 4.315 3.960 -0.001 0.000 0.686 474 G HA3 0.356 4.315 3.960 -0.001 0.000 0.686 474 G C -0.003 174.934 174.900 0.062 0.000 1.108 474 G CA -0.443 44.683 45.100 0.044 0.000 0.761 474 G HN 1.250 nan 8.290 nan 0.000 0.611 475 G N 0.718 109.553 108.800 0.058 0.000 2.804 475 G HA2 0.223 4.183 3.960 -0.001 0.000 0.230 475 G HA3 0.223 4.183 3.960 -0.001 0.000 0.230 475 G C -0.019 174.917 174.900 0.060 0.000 1.386 475 G CA 0.651 45.790 45.100 0.065 0.000 0.875 475 G HN 1.556 nan 8.290 nan 0.000 0.557 476 E N 0.405 120.643 120.200 0.064 0.000 3.898 476 E HA 0.506 4.855 4.350 -0.001 0.000 0.219 476 E C 1.247 177.890 176.600 0.072 0.000 1.207 476 E CA 0.366 56.799 56.400 0.055 0.000 1.240 476 E CB 0.459 30.180 29.700 0.036 0.000 1.239 476 E HN 0.985 nan 8.360 nan 0.000 0.422 477 R N 0.236 120.795 120.500 0.099 0.000 2.791 477 R HA 0.372 4.711 4.340 -0.001 0.000 0.357 477 R C 1.160 177.503 176.300 0.072 0.000 1.173 477 R CA 0.447 56.611 56.100 0.107 0.000 1.060 477 R CB -0.141 30.261 30.300 0.171 0.000 1.406 477 R HN 0.215 nan 8.270 nan 0.000 0.580 478 G N -0.596 108.233 108.800 0.047 0.000 2.887 478 G HA2 0.259 4.219 3.960 -0.001 0.000 0.211 478 G HA3 0.259 4.219 3.960 -0.001 0.000 0.211 478 G C 1.015 175.909 174.900 -0.011 0.000 1.152 478 G CA 0.550 45.668 45.100 0.029 0.000 0.769 478 G HN 0.821 nan 8.290 nan 0.000 0.541 479 G N 1.554 110.343 108.800 -0.019 0.000 2.349 479 G HA2 0.347 4.306 3.960 -0.001 0.000 0.232 479 G HA3 0.347 4.306 3.960 -0.001 0.000 0.232 479 G C -1.957 172.880 174.900 -0.105 0.000 1.240 479 G CA -0.302 44.771 45.100 -0.044 0.000 0.870 479 G HN 0.212 nan 8.290 nan 0.000 0.528 480 P HA 0.359 nan 4.420 nan 0.000 0.281 480 P C -0.760 176.398 177.300 -0.236 0.000 1.249 480 P CA -0.411 62.582 63.100 -0.178 0.000 0.810 480 P CB 1.847 33.489 31.700 -0.096 0.000 1.008 481 E N 0.683 120.649 120.200 -0.390 0.000 2.224 481 E HA 0.488 4.838 4.350 -0.001 0.000 0.265 481 E C -1.028 175.490 176.600 -0.137 0.000 0.878 481 E CA -0.833 55.391 56.400 -0.294 0.000 0.759 481 E CB 2.506 31.953 29.700 -0.421 0.000 1.164 481 E HN 0.161 nan 8.360 nan 0.000 0.414 482 V N 2.749 122.647 119.914 -0.026 0.000 2.760 482 V HA 0.469 4.588 4.120 -0.001 0.000 0.309 482 V C -0.409 175.739 176.094 0.090 0.000 1.077 482 V CA -0.692 61.642 62.300 0.056 0.000 0.910 482 V CB 2.213 34.073 31.823 0.062 0.000 1.008 482 V HN 0.725 nan 8.190 nan 0.000 0.424 483 Q N 2.652 122.526 119.800 0.124 0.000 2.633 483 Q HA 0.488 4.828 4.340 -0.001 0.000 0.289 483 Q C -1.491 174.522 176.000 0.021 0.000 0.940 483 Q CA -0.815 55.050 55.803 0.103 0.000 0.785 483 Q CB 2.082 30.848 28.738 0.046 0.000 1.467 483 Q HN 0.693 nan 8.270 nan 0.000 0.401 484 Q N 1.429 121.151 119.800 -0.130 0.000 2.304 484 Q HA 0.440 4.779 4.340 -0.001 0.000 0.260 484 Q C -1.144 174.661 176.000 -0.325 0.000 0.965 484 Q CA -0.452 55.017 55.803 -0.557 0.000 0.898 484 Q CB 1.191 29.537 28.738 -0.653 0.000 1.196 484 Q HN 0.496 nan 8.270 nan 0.000 0.402 485 V N 6.452 126.160 119.914 -0.343 0.000 2.481 485 V HA 0.437 4.556 4.120 -0.001 0.000 0.286 485 V C -1.957 174.015 176.094 -0.204 0.000 1.042 485 V CA -1.626 60.543 62.300 -0.218 0.000 0.928 485 V CB 0.905 32.608 31.823 -0.199 0.000 0.986 485 V HN 0.862 nan 8.190 nan 0.000 0.462 486 P HA 0.392 nan 4.420 nan 0.000 0.282 486 P C -0.410 176.819 177.300 -0.118 0.000 1.249 486 P CA -0.271 62.753 63.100 -0.126 0.000 0.806 486 P CB 1.174 32.817 31.700 -0.095 0.000 0.984 487 A N 1.760 124.514 122.820 -0.110 0.000 2.466 487 A HA 0.545 4.864 4.320 -0.001 0.000 0.238 487 A C 0.865 178.387 177.584 -0.103 0.000 1.074 487 A CA 0.955 52.934 52.037 -0.096 0.000 0.774 487 A CB -1.138 17.813 19.000 -0.082 0.000 1.015 487 A HN 0.988 nan 8.150 nan 0.000 0.498 488 G N 0.134 108.882 108.800 -0.087 0.000 2.525 488 G HA2 0.308 4.267 3.960 -0.001 0.000 0.685 488 G HA3 0.308 4.267 3.960 -0.001 0.000 0.685 488 G C -0.551 174.304 174.900 -0.074 0.000 1.290 488 G CA -0.013 45.035 45.100 -0.087 0.000 0.915 488 G HN 1.632 nan 8.290 nan 0.000 0.548 489 E N 0.086 120.247 120.200 -0.064 0.000 2.200 489 E HA 0.653 5.002 4.350 -0.001 0.000 0.283 489 E C 0.407 176.988 176.600 -0.030 0.000 1.015 489 E CA -0.511 55.865 56.400 -0.039 0.000 0.819 489 E CB 0.537 30.221 29.700 -0.027 0.000 1.081 489 E HN 0.627 nan 8.360 nan 0.000 0.397 490 R N 5.186 125.684 120.500 -0.003 0.000 2.494 490 R HA 0.443 4.782 4.340 -0.001 0.000 0.305 490 R C -2.247 174.095 176.300 0.071 0.000 0.959 490 R CA -2.210 53.913 56.100 0.038 0.000 0.864 490 R CB 1.365 31.692 30.300 0.044 0.000 1.159 490 R HN 0.557 nan 8.270 nan 0.000 0.446 491 P HA 0.094 nan 4.420 nan 0.000 0.279 491 P C -0.960 176.506 177.300 0.276 0.000 1.239 491 P CA -0.593 62.617 63.100 0.184 0.000 0.789 491 P CB 0.936 32.811 31.700 0.292 0.000 0.933 492 L N 4.510 125.839 121.223 0.176 0.000 2.275 492 L HA 0.527 4.866 4.340 -0.001 0.000 0.288 492 L C -1.308 175.636 176.870 0.123 0.000 1.046 492 L CA -0.228 54.718 54.840 0.176 0.000 0.805 492 L CB 0.315 42.405 42.059 0.052 0.000 1.193 492 L HN 0.316 nan 8.230 nan 0.000 0.426 493 W N 5.030 126.372 121.300 0.071 0.000 2.785 493 W HA 0.491 5.151 4.660 -0.001 0.000 0.333 493 W C -0.932 175.796 176.519 0.348 0.000 1.062 493 W CA -0.419 56.984 57.345 0.096 0.000 1.233 493 W CB 1.492 30.993 29.460 0.069 0.000 1.413 493 W HN 0.261 nan 8.180 nan 0.000 0.489 494 F N 5.254 125.285 119.950 0.134 0.000 2.415 494 F HA 0.455 4.981 4.527 -0.001 0.000 0.348 494 F C 0.156 176.052 175.800 0.159 0.000 1.119 494 F CA -1.055 57.002 58.000 0.095 0.000 1.069 494 F CB 0.907 39.900 39.000 -0.012 0.000 1.124 494 F HN -0.185 nan 8.300 nan 0.000 0.472 495 I N 3.511 124.268 120.570 0.312 0.000 2.378 495 I HA 0.220 4.389 4.170 -0.001 0.000 0.291 495 I C -0.520 175.712 176.117 0.190 0.000 0.992 495 I CA -0.868 60.608 61.300 0.293 0.000 1.154 495 I CB 1.303 39.491 38.000 0.313 0.000 1.315 495 I HN 0.539 nan 8.210 nan 0.000 0.448 496 C N 4.974 124.393 119.300 0.198 0.000 2.251 496 C HA 0.507 4.966 4.460 -0.001 0.000 0.323 496 C C 0.982 176.049 174.990 0.128 0.000 1.241 496 C CA -0.526 58.563 59.018 0.119 0.000 1.601 496 C CB 0.162 27.954 27.740 0.086 0.000 2.251 496 C HN 0.813 nan 8.230 nan 0.000 0.488 497 S N 1.567 117.297 115.700 0.050 0.000 2.614 497 S HA 0.644 5.113 4.470 -0.001 0.000 0.265 497 S C 1.074 175.682 174.600 0.013 0.000 1.303 497 S CA 0.095 58.285 58.200 -0.016 0.000 1.000 497 S CB 1.284 64.435 63.200 -0.081 0.000 0.935 497 S HN 1.021 nan 8.310 nan 0.000 0.551 498 G N -0.421 108.387 108.800 0.013 0.000 2.472 498 G HA2 0.099 4.059 3.960 -0.001 0.000 0.212 498 G HA3 0.099 4.059 3.960 -0.001 0.000 0.212 498 G C 0.114 175.003 174.900 -0.019 0.000 1.484 498 G CA -0.473 44.626 45.100 -0.003 0.000 0.542 498 G HN 0.538 nan 8.290 nan 0.000 1.118 499 M N 3.051 122.677 119.600 0.043 0.000 3.026 499 M HA 0.310 4.790 4.480 -0.001 0.000 0.349 499 M C 1.351 177.677 176.300 0.043 0.000 1.803 499 M CA 1.337 56.663 55.300 0.044 0.000 1.404 499 M CB -0.513 32.119 32.600 0.053 0.000 1.993 499 M HN 0.522 nan 8.290 nan 0.000 0.469 500 G N 3.090 111.931 108.800 0.068 0.000 2.412 500 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.297 500 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.297 500 G C 0.381 175.349 174.900 0.112 0.000 0.965 500 G CA 0.666 45.834 45.100 0.112 0.000 1.134 500 G HN 0.849 nan 8.290 nan 0.000 0.511 501 T N -1.479 113.135 114.554 0.100 0.000 3.393 501 T HA 0.358 4.708 4.350 -0.001 0.000 0.248 501 T C 0.838 175.648 174.700 0.183 0.000 0.992 501 T CA 0.410 62.613 62.100 0.172 0.000 0.929 501 T CB 0.332 69.288 68.868 0.147 0.000 1.065 501 T HN 0.812 nan 8.240 nan 0.000 0.597 502 Q N 1.740 121.600 119.800 0.099 0.000 2.227 502 Q HA 0.432 4.772 4.340 -0.001 0.000 0.245 502 Q C -0.836 175.238 176.000 0.123 0.000 0.926 502 Q CA -0.828 54.939 55.803 -0.061 0.000 0.895 502 Q CB 1.630 30.261 28.738 -0.178 0.000 1.230 502 Q HN 0.696 nan 8.270 nan 0.000 0.450 503 W N -1.674 119.477 121.300 -0.250 0.000 3.275 503 W HA 0.559 5.219 4.660 -0.001 0.000 0.306 503 W C -1.094 175.470 176.519 0.076 0.000 1.259 503 W CA -0.626 56.681 57.345 -0.062 0.000 1.194 503 W CB 0.308 29.724 29.460 -0.074 0.000 1.375 503 W HN 0.814 nan 8.180 nan 0.000 0.564 504 R N 1.266 122.028 120.500 0.437 0.000 2.357 504 R HA 0.512 4.851 4.340 -0.001 0.000 0.330 504 R C 0.971 177.418 176.300 0.245 0.000 1.102 504 R CA 0.873 57.189 56.100 0.361 0.000 0.974 504 R CB -0.929 29.526 30.300 0.259 0.000 1.002 504 R HN 2.100 nan 8.270 nan 0.000 0.463 505 G N 1.587 110.395 108.800 0.014 0.000 2.159 505 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.170 505 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.170 505 G C 0.307 174.794 174.900 -0.687 0.000 1.007 505 G CA -0.078 44.942 45.100 -0.134 0.000 0.672 505 G HN 0.720 nan 8.290 nan 0.000 0.507 506 M N 0.460 119.233 119.600 -1.378 0.000 2.255 506 M HA 0.318 4.797 4.480 -0.001 0.000 0.356 506 M C 1.778 177.785 176.300 -0.488 0.000 1.338 506 M CA 2.381 56.803 55.300 -1.464 0.000 0.962 506 M CB 0.246 32.165 32.600 -1.135 0.000 1.877 506 M HN 1.384 nan 8.290 nan 0.000 0.463 507 G N 0.641 109.315 108.800 -0.210 0.000 2.267 507 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.257 507 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.257 507 G C 0.910 175.873 174.900 0.104 0.000 0.998 507 G CA 0.732 45.857 45.100 0.040 0.000 0.620 507 G HN 0.918 nan 8.290 nan 0.000 0.529 508 L N 1.052 122.295 121.223 0.032 0.000 2.012 508 L HA 0.133 4.472 4.340 -0.001 0.000 0.210 508 L C 3.230 180.149 176.870 0.082 0.000 1.073 508 L CA 3.476 58.352 54.840 0.060 0.000 0.748 508 L CB -1.933 40.150 42.059 0.040 0.000 0.891 508 L HN 1.399 nan 8.230 nan 0.000 0.431 509 S N 0.402 116.159 115.700 0.095 0.000 2.426 509 S HA -0.348 4.121 4.470 -0.001 0.000 0.259 509 S C 1.917 176.539 174.600 0.036 0.000 1.096 509 S CA 2.044 60.303 58.200 0.097 0.000 1.219 509 S CB -1.140 62.151 63.200 0.151 0.000 1.124 509 S HN 0.693 nan 8.310 nan 0.000 0.436 510 L N -0.273 120.917 121.223 -0.054 0.000 2.599 510 L HA 0.227 4.566 4.340 -0.001 0.000 0.230 510 L C 2.301 179.184 176.870 0.021 0.000 1.141 510 L CA 0.265 54.956 54.840 -0.248 0.000 0.877 510 L CB -0.443 41.056 42.059 -0.933 0.000 1.009 510 L HN 0.269 nan 8.230 nan 0.000 0.447 511 M N -0.132 119.582 119.600 0.189 0.000 2.460 511 M HA -0.096 4.383 4.480 -0.001 0.000 0.263 511 M C 2.145 178.527 176.300 0.137 0.000 1.071 511 M CA 1.472 56.923 55.300 0.251 0.000 1.096 511 M CB -0.375 32.309 32.600 0.140 0.000 1.408 511 M HN 0.060 nan 8.290 nan 0.000 0.463 512 R N -0.563 119.990 120.500 0.089 0.000 2.152 512 R HA 0.006 4.345 4.340 -0.001 0.000 0.232 512 R C 0.156 176.487 176.300 0.051 0.000 1.117 512 R CA 0.529 56.672 56.100 0.071 0.000 0.981 512 R CB -0.603 29.745 30.300 0.081 0.000 0.870 512 R HN 0.305 nan 8.270 nan 0.000 0.451 513 L N 2.379 123.611 121.223 0.015 0.000 2.385 513 L HA -0.007 4.332 4.340 -0.001 0.000 0.281 513 L C 0.664 177.543 176.870 0.015 0.000 1.106 513 L CA -0.384 54.422 54.840 -0.056 0.000 0.856 513 L CB 0.714 42.671 42.059 -0.170 0.000 1.186 513 L HN 0.009 nan 8.230 nan 0.000 0.453 514 D N 2.650 123.047 120.400 -0.004 0.000 2.133 514 D HA -0.217 4.422 4.640 -0.001 0.000 0.195 514 D C 2.384 178.685 176.300 0.002 0.000 0.997 514 D CA 1.906 55.911 54.000 0.008 0.000 0.840 514 D CB 0.176 40.982 40.800 0.011 0.000 0.947 514 D HN 0.637 nan 8.370 nan 0.000 0.452 515 R N 0.343 120.840 120.500 -0.005 0.000 2.105 515 R HA -0.141 4.198 4.340 -0.001 0.000 0.239 515 R C 2.233 178.550 176.300 0.029 0.000 1.135 515 R CA 1.665 57.768 56.100 0.005 0.000 0.967 515 R CB -1.829 28.470 30.300 -0.001 0.000 0.861 515 R HN 0.381 nan 8.270 nan 0.000 0.442 516 F N 1.851 121.731 119.950 -0.117 0.000 2.060 516 F HA -0.189 4.337 4.527 -0.001 0.000 0.295 516 F C 2.799 178.542 175.800 -0.095 0.000 1.120 516 F CA 2.158 60.082 58.000 -0.127 0.000 1.205 516 F CB -0.101 38.793 39.000 -0.176 0.000 0.986 516 F HN 0.297 nan 8.300 nan 0.000 0.470 517 R N 0.767 121.226 120.500 -0.069 0.000 2.103 517 R HA -0.223 4.116 4.340 -0.001 0.000 0.242 517 R C 1.615 177.811 176.300 -0.173 0.000 1.142 517 R CA 2.316 58.325 56.100 -0.151 0.000 0.960 517 R CB -1.663 28.616 30.300 -0.034 0.000 0.858 517 R HN 0.234 nan 8.270 nan 0.000 0.439 518 D N 0.104 120.438 120.400 -0.109 0.000 2.144 518 D HA -0.147 4.493 4.640 -0.001 0.000 0.199 518 D C 1.876 178.101 176.300 -0.125 0.000 0.984 518 D CA 1.638 55.583 54.000 -0.091 0.000 0.834 518 D CB -0.298 40.474 40.800 -0.047 0.000 0.955 518 D HN 0.393 nan 8.370 nan 0.000 0.465 519 S N 0.173 115.772 115.700 -0.168 0.000 2.356 519 S HA -0.122 4.348 4.470 -0.001 0.000 0.223 519 S C 2.162 176.611 174.600 -0.251 0.000 1.032 519 S CA 0.664 58.749 58.200 -0.192 0.000 1.005 519 S CB -0.232 62.844 63.200 -0.206 0.000 0.867 519 S HN 0.168 nan 8.310 nan 0.000 0.449 520 I N 1.077 121.426 120.570 -0.368 0.000 2.315 520 I HA -0.153 4.016 4.170 -0.001 0.000 0.248 520 I C 2.160 178.154 176.117 -0.205 0.000 1.117 520 I CA 0.974 62.071 61.300 -0.337 0.000 1.404 520 I CB -0.237 37.495 38.000 -0.447 0.000 1.071 520 I HN 0.322 nan 8.210 nan 0.000 0.419 521 L N 0.311 121.432 121.223 -0.170 0.000 2.056 521 L HA -0.237 4.103 4.340 -0.001 0.000 0.207 521 L C 3.239 180.052 176.870 -0.095 0.000 1.078 521 L CA 1.601 56.374 54.840 -0.112 0.000 0.749 521 L CB -1.021 40.984 42.059 -0.089 0.000 0.901 521 L HN 0.204 nan 8.230 nan 0.000 0.433 522 R N 0.062 120.503 120.500 -0.098 0.000 2.105 522 R HA -0.166 4.173 4.340 -0.001 0.000 0.239 522 R C 2.228 178.477 176.300 -0.084 0.000 1.135 522 R CA 2.082 58.136 56.100 -0.077 0.000 0.967 522 R CB -1.803 28.455 30.300 -0.070 0.000 0.861 522 R HN 0.456 nan 8.270 nan 0.000 0.442 523 S N 1.085 116.716 115.700 -0.115 0.000 2.368 523 S HA -0.121 4.348 4.470 -0.001 0.000 0.224 523 S C 1.632 176.186 174.600 -0.078 0.000 1.029 523 S CA 0.972 59.107 58.200 -0.109 0.000 0.988 523 S CB -0.155 62.961 63.200 -0.141 0.000 0.838 523 S HN 0.629 nan 8.310 nan 0.000 0.462 524 D N 1.633 121.985 120.400 -0.080 0.000 2.133 524 D HA -0.112 4.527 4.640 -0.001 0.000 0.195 524 D C 2.369 178.640 176.300 -0.049 0.000 0.997 524 D CA 1.645 55.609 54.000 -0.060 0.000 0.840 524 D CB -0.591 40.171 40.800 -0.063 0.000 0.947 524 D HN 0.639 nan 8.370 nan 0.000 0.452 525 E N 1.049 121.219 120.200 -0.050 0.000 2.097 525 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 525 E C 2.143 178.722 176.600 -0.034 0.000 1.000 525 E CA 1.913 58.289 56.400 -0.041 0.000 0.804 525 E CB -0.965 28.713 29.700 -0.037 0.000 0.740 525 E HN 0.373 nan 8.360 nan 0.000 0.454 526 A N -0.151 122.652 122.820 -0.028 0.000 1.972 526 A HA 0.124 4.443 4.320 -0.001 0.000 0.219 526 A C 2.233 179.819 177.584 0.003 0.000 1.169 526 A CA 1.696 53.729 52.037 -0.007 0.000 0.635 526 A CB 0.080 19.076 19.000 -0.007 0.000 0.810 526 A HN 0.661 nan 8.150 nan 0.000 0.446 527 V N -0.621 119.285 119.914 -0.013 0.000 3.121 527 V HA 0.169 4.288 4.120 -0.001 0.000 0.344 527 V C 2.270 178.360 176.094 -0.007 0.000 1.390 527 V CA 0.738 63.046 62.300 0.013 0.000 1.177 527 V CB -0.350 31.453 31.823 -0.034 0.000 1.163 527 V HN 0.651 nan 8.190 nan 0.000 0.484 528 K N 1.731 122.103 120.400 -0.046 0.000 2.009 528 K HA -0.037 4.283 4.320 -0.001 0.000 0.210 528 K C -0.459 176.076 176.600 -0.108 0.000 1.049 528 K CA 1.639 57.888 56.287 -0.065 0.000 0.929 528 K CB -2.078 30.383 32.500 -0.066 0.000 0.714 528 K HN 0.623 nan 8.250 nan 0.000 0.440 529 P HA 0.197 nan 4.420 nan 0.000 0.271 529 P C -0.026 177.016 177.300 -0.429 0.000 1.244 529 P CA 0.020 62.879 63.100 -0.402 0.000 0.793 529 P CB 0.134 31.457 31.700 -0.628 0.000 0.984 530 F N -2.849 117.000 119.950 -0.168 0.000 2.825 530 F HA -0.201 4.325 4.527 -0.001 0.000 0.358 530 F C 1.303 177.049 175.800 -0.090 0.000 0.639 530 F CA 0.679 58.571 58.000 -0.179 0.000 1.153 530 F CB -2.725 35.985 39.000 -0.482 0.000 1.610 530 F HN 0.624 nan 8.300 nan 0.000 0.305 531 G N 1.741 110.559 108.800 0.031 0.000 2.306 531 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.274 531 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.274 531 G C -0.523 174.414 174.900 0.061 0.000 0.890 531 G CA 0.591 45.709 45.100 0.029 0.000 1.298 531 G HN 0.549 nan 8.290 nan 0.000 0.445 532 L N -0.050 121.205 121.223 0.053 0.000 2.438 532 L HA 0.746 5.085 4.340 -0.001 0.000 0.270 532 L C 0.313 177.190 176.870 0.012 0.000 0.972 532 L CA -0.627 54.248 54.840 0.058 0.000 0.831 532 L CB 1.943 44.069 42.059 0.111 0.000 1.273 532 L HN 0.360 nan 8.230 nan 0.000 0.405 533 K N 2.924 123.316 120.400 -0.013 0.000 2.347 533 K HA 0.457 4.776 4.320 -0.001 0.000 0.262 533 K C 0.564 177.135 176.600 -0.049 0.000 1.052 533 K CA -0.443 55.822 56.287 -0.036 0.000 0.946 533 K CB 0.792 33.266 32.500 -0.043 0.000 1.220 533 K HN 0.483 nan 8.250 nan 0.000 0.450 534 V N 0.988 120.877 119.914 -0.041 0.000 2.324 534 V HA -0.331 3.788 4.120 -0.001 0.000 0.250 534 V C 2.784 178.844 176.094 -0.058 0.000 1.060 534 V CA 2.818 65.093 62.300 -0.040 0.000 1.042 534 V CB -0.826 30.965 31.823 -0.053 0.000 0.650 534 V HN 0.936 nan 8.190 nan 0.000 0.450 535 S N 0.756 116.412 115.700 -0.072 0.000 2.356 535 S HA -0.297 4.172 4.470 -0.001 0.000 0.223 535 S C 2.252 176.813 174.600 -0.065 0.000 1.032 535 S CA 1.889 60.046 58.200 -0.071 0.000 1.005 535 S CB -0.988 62.168 63.200 -0.073 0.000 0.867 535 S HN 0.712 nan 8.310 nan 0.000 0.449 536 Q N 1.619 121.377 119.800 -0.071 0.000 2.135 536 Q HA 0.072 4.411 4.340 -0.001 0.000 0.204 536 Q C 2.285 178.210 176.000 -0.126 0.000 0.981 536 Q CA 1.795 57.547 55.803 -0.084 0.000 0.856 536 Q CB -1.314 27.377 28.738 -0.078 0.000 0.902 536 Q HN 0.725 nan 8.270 nan 0.000 0.425 537 L N -0.262 120.874 121.223 -0.145 0.000 1.989 537 L HA -0.183 4.157 4.340 -0.001 0.000 0.211 537 L C 3.191 179.982 176.870 -0.132 0.000 1.071 537 L CA 1.626 56.332 54.840 -0.223 0.000 0.749 537 L CB -0.784 41.185 42.059 -0.150 0.000 0.890 537 L HN 0.594 nan 8.230 nan 0.000 0.431 538 L N -0.806 120.408 121.223 -0.015 0.000 2.056 538 L HA -0.040 4.299 4.340 -0.001 0.000 0.207 538 L C 2.793 179.650 176.870 -0.020 0.000 1.078 538 L CA 2.201 57.062 54.840 0.035 0.000 0.749 538 L CB -2.071 39.988 42.059 0.000 0.000 0.901 538 L HN 0.307 nan 8.230 nan 0.000 0.433 539 L N -0.758 120.439 121.223 -0.044 0.000 2.362 539 L HA 0.272 4.611 4.340 -0.001 0.000 0.219 539 L C 2.003 178.839 176.870 -0.057 0.000 1.134 539 L CA 1.528 56.344 54.840 -0.040 0.000 0.807 539 L CB -1.617 40.419 42.059 -0.037 0.000 0.927 539 L HN 0.755 nan 8.230 nan 0.000 0.447 540 S N -0.221 115.417 115.700 -0.102 0.000 2.572 540 S HA 0.247 4.717 4.470 -0.001 0.000 0.267 540 S C 1.203 175.746 174.600 -0.096 0.000 1.361 540 S CA 0.528 58.650 58.200 -0.131 0.000 1.009 540 S CB 0.462 63.519 63.200 -0.238 0.000 0.888 540 S HN 1.079 nan 8.310 nan 0.000 0.553 541 T N -0.538 113.965 114.554 -0.085 0.000 3.399 541 T HA 0.254 4.604 4.350 -0.001 0.000 0.305 541 T C -0.705 173.968 174.700 -0.046 0.000 0.983 541 T CA -0.549 61.525 62.100 -0.044 0.000 0.967 541 T CB -0.066 68.790 68.868 -0.020 0.000 1.186 541 T HN 0.490 nan 8.240 nan 0.000 0.504 542 D N 1.354 121.702 120.400 -0.087 0.000 2.232 542 D HA 0.492 5.132 4.640 -0.001 0.000 0.242 542 D C 1.312 177.577 176.300 -0.058 0.000 1.093 542 D CA 0.069 54.028 54.000 -0.069 0.000 0.845 542 D CB 1.657 42.405 40.800 -0.087 0.000 1.124 542 D HN 0.309 nan 8.370 nan 0.000 0.467 543 E N 1.835 122.030 120.200 -0.009 0.000 2.265 543 E HA -0.148 4.201 4.350 -0.001 0.000 0.196 543 E C 1.609 178.230 176.600 0.035 0.000 0.996 543 E CA 1.476 57.894 56.400 0.030 0.000 0.832 543 E CB -0.533 29.191 29.700 0.040 0.000 0.756 543 E HN 0.461 nan 8.360 nan 0.000 0.491 544 S N -1.463 114.240 115.700 0.005 0.000 2.575 544 S HA -0.003 4.466 4.470 -0.001 0.000 0.215 544 S C 2.075 176.670 174.600 -0.009 0.000 0.966 544 S CA 1.159 59.370 58.200 0.019 0.000 0.911 544 S CB -0.035 63.175 63.200 0.016 0.000 0.780 544 S HN 0.432 nan 8.310 nan 0.000 0.514 545 T N 0.835 115.317 114.554 -0.120 0.000 2.699 545 T HA -0.031 4.318 4.350 -0.001 0.000 0.268 545 T C 0.657 175.208 174.700 -0.248 0.000 1.036 545 T CA 1.443 63.374 62.100 -0.282 0.000 1.147 545 T CB -0.538 67.972 68.868 -0.597 0.000 0.862 545 T HN 0.618 nan 8.240 nan 0.000 0.446 546 F N 0.551 120.549 119.950 0.080 0.000 2.660 546 F HA 0.277 4.804 4.527 -0.001 0.000 0.302 546 F C 1.810 177.670 175.800 0.099 0.000 1.103 546 F CA -0.528 57.531 58.000 0.100 0.000 1.340 546 F CB 0.264 39.301 39.000 0.063 0.000 1.048 546 F HN 0.088 nan 8.300 nan 0.000 0.551 547 D N 0.063 120.582 120.400 0.198 0.000 2.269 547 D HA -0.128 4.511 4.640 -0.001 0.000 0.208 547 D C 0.771 177.126 176.300 0.091 0.000 0.963 547 D CA 0.848 54.928 54.000 0.134 0.000 0.864 547 D CB -0.136 40.716 40.800 0.085 0.000 0.936 547 D HN 0.229 nan 8.370 nan 0.000 0.505 548 D N 0.930 121.381 120.400 0.084 0.000 2.425 548 D HA -0.045 4.594 4.640 -0.001 0.000 0.247 548 D C 1.391 177.674 176.300 -0.027 0.000 1.147 548 D CA -0.186 53.793 54.000 -0.036 0.000 0.879 548 D CB 1.247 41.918 40.800 -0.214 0.000 1.179 548 D HN 0.039 nan 8.370 nan 0.000 0.456 549 I N 3.778 124.265 120.570 -0.138 0.000 2.202 549 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 549 I C 1.823 177.741 176.117 -0.332 0.000 1.091 549 I CA 0.849 61.983 61.300 -0.277 0.000 1.368 549 I CB 0.271 38.014 38.000 -0.428 0.000 1.058 549 I HN 0.300 nan 8.210 nan 0.000 0.410 550 V N 0.861 120.599 119.914 -0.294 0.000 2.358 550 V HA -0.309 3.811 4.120 -0.001 0.000 0.246 550 V C 2.247 178.369 176.094 0.047 0.000 1.047 550 V CA 2.276 64.451 62.300 -0.209 0.000 1.035 550 V CB -1.195 30.448 31.823 -0.300 0.000 0.658 550 V HN 0.515 nan 8.190 nan 0.000 0.452 551 H N -0.063 119.033 119.070 0.043 0.000 2.265 551 H HA -0.182 4.374 4.556 -0.001 0.000 0.295 551 H C 2.599 178.089 175.328 0.269 0.000 1.084 551 H CA 1.654 57.788 56.048 0.142 0.000 1.261 551 H CB -0.064 29.763 29.762 0.108 0.000 1.360 551 H HN 0.376 nan 8.280 nan 0.000 0.487 552 S N 0.544 116.502 115.700 0.430 0.000 2.351 552 S HA -0.172 4.297 4.470 -0.001 0.000 0.220 552 S C 1.852 176.644 174.600 0.319 0.000 1.035 552 S CA 1.204 59.602 58.200 0.330 0.000 1.031 552 S CB -0.448 62.933 63.200 0.302 0.000 0.928 552 S HN 0.198 nan 8.310 nan 0.000 0.433 553 F N 1.613 121.597 119.950 0.058 0.000 2.043 553 F HA -0.169 4.358 4.527 -0.001 0.000 0.297 553 F C 2.545 178.353 175.800 0.013 0.000 1.118 553 F CA 0.456 58.465 58.000 0.016 0.000 1.202 553 F CB -1.386 37.612 39.000 -0.003 0.000 0.965 553 F HN -0.003 nan 8.300 nan 0.000 0.482 554 V N -0.789 119.268 119.914 0.238 0.000 2.295 554 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 554 V C 2.366 178.501 176.094 0.069 0.000 1.049 554 V CA 2.077 64.452 62.300 0.126 0.000 1.024 554 V CB -0.873 31.026 31.823 0.127 0.000 0.648 554 V HN 0.314 nan 8.190 nan 0.000 0.447 555 S N -0.052 115.707 115.700 0.098 0.000 2.359 555 S HA -0.231 4.238 4.470 -0.001 0.000 0.224 555 S C 2.246 176.815 174.600 -0.052 0.000 1.035 555 S CA 2.045 60.259 58.200 0.023 0.000 1.018 555 S CB -0.881 62.345 63.200 0.043 0.000 0.876 555 S HN 0.625 nan 8.310 nan 0.000 0.448 556 L N 1.092 122.286 121.223 -0.049 0.000 1.971 556 L HA -0.146 4.193 4.340 -0.001 0.000 0.215 556 L C 2.755 179.593 176.870 -0.054 0.000 1.072 556 L CA 2.872 57.673 54.840 -0.065 0.000 0.758 556 L CB -2.301 39.721 42.059 -0.061 0.000 0.889 556 L HN 0.459 nan 8.230 nan 0.000 0.433 557 T N -1.146 113.376 114.554 -0.052 0.000 2.821 557 T HA 0.068 4.418 4.350 -0.001 0.000 0.267 557 T C 2.373 177.021 174.700 -0.085 0.000 1.046 557 T CA 1.736 63.798 62.100 -0.064 0.000 1.139 557 T CB -0.479 68.353 68.868 -0.059 0.000 0.871 557 T HN 0.894 nan 8.240 nan 0.000 0.454 558 A N 1.826 124.597 122.820 -0.082 0.000 1.873 558 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 558 A C 2.236 179.751 177.584 -0.116 0.000 1.193 558 A CA 1.417 53.381 52.037 -0.122 0.000 0.629 558 A CB -0.766 18.168 19.000 -0.110 0.000 0.826 558 A HN 0.459 nan 8.150 nan 0.000 0.447 559 I N -0.435 120.106 120.570 -0.049 0.000 2.179 559 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 559 I C 2.704 178.874 176.117 0.087 0.000 1.088 559 I CA 1.717 63.059 61.300 0.070 0.000 1.357 559 I CB -1.399 36.642 38.000 0.067 0.000 1.051 559 I HN 0.517 nan 8.210 nan 0.000 0.409 560 Q N 0.597 120.405 119.800 0.013 0.000 2.096 560 Q HA -0.207 4.132 4.340 -0.001 0.000 0.204 560 Q C 2.354 178.361 176.000 0.012 0.000 0.982 560 Q CA 1.592 57.401 55.803 0.009 0.000 0.850 560 Q CB -0.146 28.585 28.738 -0.011 0.000 0.901 560 Q HN 0.508 nan 8.270 nan 0.000 0.422 561 I N 0.244 120.775 120.570 -0.066 0.000 2.179 561 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 561 I C 2.379 178.494 176.117 -0.003 0.000 1.088 561 I CA 1.204 62.419 61.300 -0.142 0.000 1.357 561 I CB -0.756 36.986 38.000 -0.430 0.000 1.051 561 I HN 0.283 nan 8.210 nan 0.000 0.409 562 G N 1.328 110.133 108.800 0.008 0.000 2.514 562 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 562 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 562 G C 1.672 176.737 174.900 0.275 0.000 1.198 562 G CA 0.744 45.938 45.100 0.158 0.000 0.780 562 G HN 0.269 nan 8.290 nan 0.000 0.565 563 L N -0.231 121.113 121.223 0.203 0.000 2.013 563 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 563 L C 2.858 179.758 176.870 0.049 0.000 1.073 563 L CA 0.774 55.633 54.840 0.030 0.000 0.753 563 L CB -0.564 41.497 42.059 0.003 0.000 0.890 563 L HN 0.132 nan 8.230 nan 0.000 0.432 564 I N 0.223 120.833 120.570 0.067 0.000 2.208 564 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 564 I C 2.190 178.389 176.117 0.136 0.000 1.097 564 I CA 1.503 62.856 61.300 0.089 0.000 1.363 564 I CB -0.643 37.484 38.000 0.212 0.000 1.051 564 I HN 0.218 nan 8.210 nan 0.000 0.413 565 D N -0.081 120.419 120.400 0.166 0.000 2.117 565 D HA -0.116 4.523 4.640 -0.001 0.000 0.198 565 D C 2.439 178.799 176.300 0.100 0.000 0.982 565 D CA 0.960 55.046 54.000 0.143 0.000 0.828 565 D CB -0.257 40.623 40.800 0.134 0.000 0.967 565 D HN 0.242 nan 8.370 nan 0.000 0.464 566 L N 0.333 121.610 121.223 0.091 0.000 2.012 566 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 566 L C 2.579 179.524 176.870 0.125 0.000 1.073 566 L CA 0.950 55.835 54.840 0.076 0.000 0.748 566 L CB -0.462 41.595 42.059 -0.004 0.000 0.891 566 L HN 0.095 nan 8.230 nan 0.000 0.431 567 L N -0.429 120.875 121.223 0.136 0.000 2.017 567 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 567 L C 2.857 179.798 176.870 0.118 0.000 1.073 567 L CA 1.686 56.600 54.840 0.122 0.000 0.745 567 L CB -0.609 41.486 42.059 0.061 0.000 0.894 567 L HN 0.401 nan 8.230 nan 0.000 0.432 568 S N -0.569 115.198 115.700 0.112 0.000 2.423 568 S HA -0.206 4.263 4.470 -0.001 0.000 0.231 568 S C 2.170 176.805 174.600 0.058 0.000 1.014 568 S CA 0.861 59.112 58.200 0.085 0.000 0.965 568 S CB -1.231 62.006 63.200 0.061 0.000 0.785 568 S HN 0.650 nan 8.310 nan 0.000 0.495 569 C N 0.980 120.316 119.300 0.060 0.000 2.448 569 C HA 0.263 4.722 4.460 -0.001 0.000 0.280 569 C C 2.283 177.300 174.990 0.044 0.000 1.398 569 C CA 0.028 59.073 59.018 0.044 0.000 1.774 569 C CB -1.454 26.308 27.740 0.038 0.000 1.888 569 C HN 0.572 nan 8.230 nan 0.000 0.519 570 M N 1.081 120.713 119.600 0.054 0.000 2.563 570 M HA 0.217 4.696 4.480 -0.001 0.000 0.231 570 M C 1.497 177.822 176.300 0.041 0.000 1.136 570 M CA 0.913 56.242 55.300 0.048 0.000 1.026 570 M CB -0.239 32.391 32.600 0.051 0.000 1.597 570 M HN 0.655 nan 8.290 nan 0.000 0.495 571 G N 2.069 110.892 108.800 0.040 0.000 2.225 571 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.264 571 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.264 571 G C -0.262 174.656 174.900 0.031 0.000 1.060 571 G CA -0.244 44.871 45.100 0.026 0.000 0.833 571 G HN 0.452 nan 8.290 nan 0.000 0.498 572 L N 0.463 121.724 121.223 0.063 0.000 2.261 572 L HA 0.444 4.783 4.340 -0.001 0.000 0.289 572 L C 1.039 177.943 176.870 0.058 0.000 1.059 572 L CA -0.676 54.216 54.840 0.086 0.000 0.816 572 L CB 1.100 43.259 42.059 0.166 0.000 1.191 572 L HN 0.296 nan 8.230 nan 0.000 0.431 573 R N 6.524 126.995 120.500 -0.048 0.000 2.255 573 R HA 0.444 4.783 4.340 -0.001 0.000 0.326 573 R C -2.473 173.631 176.300 -0.327 0.000 0.986 573 R CA -1.507 54.494 56.100 -0.164 0.000 0.847 573 R CB 1.355 31.575 30.300 -0.133 0.000 1.111 573 R HN 0.272 nan 8.270 nan 0.000 0.452 574 P HA 0.164 nan 4.420 nan 0.000 0.279 574 P C -0.916 176.012 177.300 -0.621 0.000 1.239 574 P CA -0.220 62.331 63.100 -0.914 0.000 0.789 574 P CB 1.205 31.875 31.700 -1.716 0.000 0.933 575 D N 0.599 120.651 120.400 -0.579 0.000 2.305 575 D HA 0.198 4.837 4.640 -0.001 0.000 0.206 575 D C 1.039 176.823 176.300 -0.860 0.000 0.974 575 D CA 0.749 54.440 54.000 -0.515 0.000 0.871 575 D CB 0.018 40.651 40.800 -0.279 0.000 0.947 575 D HN 0.541 nan 8.370 nan 0.000 0.516 576 G N -0.138 107.789 108.800 -1.456 0.000 2.706 576 G HA2 0.629 4.588 3.960 -0.001 0.000 0.297 576 G HA3 0.629 4.588 3.960 -0.001 0.000 0.297 576 G C -1.438 172.824 174.900 -1.063 0.000 1.403 576 G CA -0.742 43.191 45.100 -1.945 0.000 0.954 576 G HN 0.040 nan 8.290 nan 0.000 0.500 577 I N 0.549 120.814 120.570 -0.509 0.000 2.533 577 I HA 0.609 4.778 4.170 -0.001 0.000 0.290 577 I C -0.720 175.491 176.117 0.156 0.000 1.056 577 I CA -1.185 60.044 61.300 -0.119 0.000 1.057 577 I CB 2.521 40.386 38.000 -0.224 0.000 1.240 577 I HN 0.224 nan 8.210 nan 0.000 0.423 578 V N 3.666 123.743 119.914 0.271 0.000 2.733 578 V HA 0.838 4.957 4.120 -0.001 0.000 0.306 578 V C 0.107 176.427 176.094 0.376 0.000 1.084 578 V CA -0.462 62.057 62.300 0.364 0.000 0.905 578 V CB 1.862 33.883 31.823 0.330 0.000 1.010 578 V HN 0.939 nan 8.190 nan 0.000 0.424 579 G N 1.097 110.156 108.800 0.433 0.000 2.600 579 G HA2 0.660 4.619 3.960 -0.001 0.000 0.303 579 G HA3 0.660 4.619 3.960 -0.001 0.000 0.303 579 G C -1.616 173.582 174.900 0.497 0.000 1.253 579 G CA -0.438 44.907 45.100 0.408 0.000 0.974 579 G HN 0.736 nan 8.290 nan 0.000 0.483 580 H N 0.221 119.434 119.070 0.237 0.000 2.823 580 H HA 0.417 4.972 4.556 -0.001 0.000 0.332 580 H C 1.064 176.419 175.328 0.045 0.000 0.980 580 H CA 0.287 56.412 56.048 0.128 0.000 1.286 580 H CB 1.532 31.253 29.762 -0.069 0.000 1.541 580 H HN 1.024 nan 8.280 nan 0.000 0.521 581 S N 3.621 119.247 115.700 -0.123 0.000 4.137 581 S HA -0.399 4.070 4.470 -0.001 0.000 0.541 581 S C 1.550 176.198 174.600 0.080 0.000 1.855 581 S CA 1.455 59.668 58.200 0.021 0.000 4.197 581 S CB -1.145 62.121 63.200 0.110 0.000 0.627 581 S HN 0.520 nan 8.310 nan 0.000 0.490 582 L N 3.464 124.668 121.223 -0.031 0.000 2.129 582 L HA 0.128 4.467 4.340 -0.001 0.000 0.212 582 L C 2.787 179.648 176.870 -0.014 0.000 1.087 582 L CA 2.803 57.569 54.840 -0.124 0.000 0.757 582 L CB -1.571 40.251 42.059 -0.397 0.000 0.896 582 L HN 0.879 nan 8.230 nan 0.000 0.434 583 G N -1.124 107.699 108.800 0.038 0.000 2.550 583 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.222 583 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.222 583 G C 1.436 176.409 174.900 0.121 0.000 1.113 583 G CA 0.906 46.056 45.100 0.083 0.000 0.748 583 G HN 0.569 nan 8.290 nan 0.000 0.585 584 E N -0.131 120.197 120.200 0.213 0.000 2.331 584 E HA -0.070 4.279 4.350 -0.001 0.000 0.199 584 E C 2.592 179.370 176.600 0.297 0.000 1.008 584 E CA 0.598 57.217 56.400 0.365 0.000 0.843 584 E CB 0.002 30.028 29.700 0.544 0.000 0.761 584 E HN 0.444 nan 8.360 nan 0.000 0.507 585 V N 1.103 121.117 119.914 0.167 0.000 2.283 585 V HA -0.221 3.898 4.120 -0.001 0.000 0.243 585 V C 2.431 178.540 176.094 0.025 0.000 1.039 585 V CA 1.702 64.073 62.300 0.118 0.000 1.016 585 V CB -0.843 31.025 31.823 0.075 0.000 0.650 585 V HN 0.270 nan 8.190 nan 0.000 0.449 586 A N -0.594 122.225 122.820 -0.002 0.000 1.917 586 A HA -0.318 4.001 4.320 -0.001 0.000 0.219 586 A C 2.384 179.907 177.584 -0.100 0.000 1.182 586 A CA 2.516 54.546 52.037 -0.012 0.000 0.633 586 A CB -1.333 17.665 19.000 -0.004 0.000 0.819 586 A HN 0.602 nan 8.150 nan 0.000 0.448 587 C N -1.181 117.965 119.300 -0.256 0.000 2.398 587 C HA -0.068 4.391 4.460 -0.001 0.000 0.276 587 C C 3.030 177.322 174.990 -1.163 0.000 1.222 587 C CA 0.781 59.370 59.018 -0.715 0.000 1.746 587 C CB -1.751 25.445 27.740 -0.907 0.000 2.039 587 C HN 0.734 nan 8.230 nan 0.000 0.470 588 G N -1.437 106.731 108.800 -1.054 0.000 2.476 588 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.218 588 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.218 588 G C 1.416 176.185 174.900 -0.218 0.000 1.164 588 G CA 1.265 46.008 45.100 -0.595 0.000 0.768 588 G HN 0.633 nan 8.290 nan 0.000 0.560 589 Y N 1.838 122.013 120.300 -0.209 0.000 2.128 589 Y HA -0.081 4.468 4.550 -0.001 0.000 0.284 589 Y C 3.017 178.842 175.900 -0.126 0.000 1.154 589 Y CA 1.839 59.870 58.100 -0.116 0.000 1.149 589 Y CB -0.233 38.183 38.460 -0.074 0.000 0.976 589 Y HN 0.269 nan 8.280 nan 0.000 0.505 590 A N -0.293 122.433 122.820 -0.157 0.000 1.908 590 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 590 A C 1.833 179.263 177.584 -0.256 0.000 1.181 590 A CA 2.076 54.009 52.037 -0.173 0.000 0.627 590 A CB -0.942 18.039 19.000 -0.032 0.000 0.818 590 A HN 0.572 nan 8.150 nan 0.000 0.445 591 D N -1.241 118.969 120.400 -0.316 0.000 2.371 591 D HA 0.179 4.818 4.640 -0.001 0.000 0.221 591 D C 1.204 177.420 176.300 -0.140 0.000 0.986 591 D CA 1.144 55.023 54.000 -0.201 0.000 0.899 591 D CB -0.343 40.415 40.800 -0.070 0.000 0.902 591 D HN 0.608 nan 8.370 nan 0.000 0.530 592 G N -0.522 108.162 108.800 -0.193 0.000 2.246 592 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.273 592 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.273 592 G C 1.157 176.023 174.900 -0.056 0.000 1.055 592 G CA 0.393 45.398 45.100 -0.158 0.000 0.851 592 G HN 0.427 nan 8.290 nan 0.000 0.500 593 C N -1.579 117.720 119.300 -0.003 0.000 2.543 593 C HA 0.638 5.098 4.460 -0.001 0.000 0.289 593 C C 1.963 176.998 174.990 0.074 0.000 1.368 593 C CA 1.459 60.518 59.018 0.068 0.000 1.778 593 C CB -0.767 27.093 27.740 0.199 0.000 2.155 593 C HN 1.235 nan 8.230 nan 0.000 0.529 594 L N 1.457 122.738 121.223 0.097 0.000 2.343 594 L HA 0.781 5.120 4.340 -0.001 0.000 0.275 594 L C 0.508 177.490 176.870 0.188 0.000 1.056 594 L CA -0.167 54.753 54.840 0.134 0.000 0.804 594 L CB 0.321 42.472 42.059 0.153 0.000 1.203 594 L HN 0.468 nan 8.230 nan 0.000 0.440 595 S N 0.921 116.727 115.700 0.178 0.000 2.655 595 S HA 0.491 4.960 4.470 -0.001 0.000 0.265 595 S C 1.316 176.058 174.600 0.237 0.000 1.240 595 S CA 0.736 59.070 58.200 0.224 0.000 0.986 595 S CB 0.893 64.172 63.200 0.130 0.000 0.985 595 S HN 1.892 nan 8.310 nan 0.000 0.562 596 Q N 0.306 120.223 119.800 0.194 0.000 2.050 596 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 596 Q C 2.085 178.056 176.000 -0.050 0.000 0.980 596 Q CA 2.155 57.897 55.803 -0.102 0.000 0.840 596 Q CB -1.545 27.128 28.738 -0.108 0.000 0.898 596 Q HN 0.924 nan 8.270 nan 0.000 0.424 597 E N -0.067 120.143 120.200 0.017 0.000 2.033 597 E HA -0.253 4.097 4.350 -0.001 0.000 0.199 597 E C 2.088 178.724 176.600 0.061 0.000 1.011 597 E CA 1.650 58.069 56.400 0.031 0.000 0.815 597 E CB -0.081 29.648 29.700 0.048 0.000 0.755 597 E HN 0.794 nan 8.360 nan 0.000 0.451 598 E N 0.093 120.344 120.200 0.086 0.000 2.033 598 E HA -0.242 4.107 4.350 -0.001 0.000 0.199 598 E C 2.025 178.692 176.600 0.111 0.000 1.011 598 E CA 1.406 57.874 56.400 0.115 0.000 0.815 598 E CB -0.246 29.525 29.700 0.118 0.000 0.755 598 E HN 0.347 nan 8.360 nan 0.000 0.451 599 A N 0.656 123.524 122.820 0.080 0.000 1.908 599 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 599 A C 2.491 180.092 177.584 0.028 0.000 1.181 599 A CA 1.422 53.492 52.037 0.054 0.000 0.627 599 A CB -0.682 18.318 19.000 -0.000 0.000 0.818 599 A HN 0.154 nan 8.150 nan 0.000 0.445 600 V N -0.029 119.882 119.914 -0.006 0.000 2.427 600 V HA -0.210 3.909 4.120 -0.001 0.000 0.248 600 V C 2.516 178.633 176.094 0.040 0.000 1.051 600 V CA 1.802 64.096 62.300 -0.011 0.000 1.048 600 V CB -0.593 31.202 31.823 -0.047 0.000 0.666 600 V HN 0.572 nan 8.190 nan 0.000 0.456 601 L N -0.090 121.179 121.223 0.076 0.000 2.093 601 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 601 L C 2.758 179.760 176.870 0.220 0.000 1.085 601 L CA 1.285 56.192 54.840 0.112 0.000 0.755 601 L CB -0.865 41.327 42.059 0.221 0.000 0.904 601 L HN 0.351 nan 8.230 nan 0.000 0.435 602 A N 0.531 123.488 122.820 0.228 0.000 1.917 602 A HA -0.278 4.041 4.320 -0.001 0.000 0.219 602 A C 2.556 180.257 177.584 0.194 0.000 1.182 602 A CA 2.118 54.298 52.037 0.238 0.000 0.633 602 A CB -0.751 18.359 19.000 0.182 0.000 0.819 602 A HN 0.421 nan 8.150 nan 0.000 0.448 603 A N -1.589 121.308 122.820 0.129 0.000 1.902 603 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 603 A C 2.155 179.834 177.584 0.159 0.000 1.181 603 A CA 1.737 53.849 52.037 0.125 0.000 0.623 603 A CB -0.847 18.197 19.000 0.073 0.000 0.818 603 A HN 0.802 nan 8.150 nan 0.000 0.443 604 Y N -1.112 119.135 120.300 -0.088 0.000 2.089 604 Y HA -0.264 4.285 4.550 -0.001 0.000 0.282 604 Y C 2.201 177.915 175.900 -0.310 0.000 1.139 604 Y CA 1.965 59.868 58.100 -0.328 0.000 1.123 604 Y CB -0.606 37.431 38.460 -0.706 0.000 0.980 604 Y HN 0.443 nan 8.280 nan 0.000 0.493 605 W N 0.452 121.673 121.300 -0.130 0.000 2.379 605 W HA -0.133 4.526 4.660 -0.001 0.000 0.307 605 W C 2.836 179.275 176.519 -0.133 0.000 1.200 605 W CA 1.403 58.635 57.345 -0.189 0.000 1.297 605 W CB -0.494 28.983 29.460 0.028 0.000 1.140 605 W HN -0.087 nan 8.180 nan 0.000 0.507 606 R N 0.588 121.241 120.500 0.256 0.000 2.134 606 R HA -0.205 4.134 4.340 -0.001 0.000 0.248 606 R C 2.310 178.714 176.300 0.174 0.000 1.143 606 R CA 2.187 58.443 56.100 0.260 0.000 0.957 606 R CB -1.041 29.463 30.300 0.339 0.000 0.867 606 R HN 0.292 nan 8.270 nan 0.000 0.441 607 G N -0.409 108.427 108.800 0.060 0.000 2.404 607 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.215 607 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.215 607 G C 1.323 176.017 174.900 -0.345 0.000 1.174 607 G CA 0.733 45.628 45.100 -0.343 0.000 0.780 607 G HN 0.325 nan 8.290 nan 0.000 0.537 608 Q N -0.091 119.455 119.800 -0.424 0.000 2.016 608 Q HA -0.058 4.281 4.340 -0.001 0.000 0.200 608 Q C 2.633 178.548 176.000 -0.142 0.000 0.978 608 Q CA 1.522 57.092 55.803 -0.388 0.000 0.833 608 Q CB -0.947 27.410 28.738 -0.636 0.000 0.895 608 Q HN 0.418 nan 8.270 nan 0.000 0.427 609 C N -0.190 119.100 119.300 -0.017 0.000 2.401 609 C HA -0.168 4.291 4.460 -0.001 0.000 0.276 609 C C 2.521 177.482 174.990 -0.048 0.000 1.233 609 C CA 0.790 59.812 59.018 0.007 0.000 1.753 609 C CB -1.172 26.602 27.740 0.056 0.000 2.029 609 C HN 0.539 nan 8.230 nan 0.000 0.478 610 I N 1.224 121.758 120.570 -0.060 0.000 2.113 610 I HA -0.185 3.984 4.170 -0.001 0.000 0.238 610 I C 2.881 178.917 176.117 -0.135 0.000 1.070 610 I CA 2.305 63.561 61.300 -0.074 0.000 1.332 610 I CB -0.664 37.295 38.000 -0.068 0.000 1.044 610 I HN 0.362 nan 8.210 nan 0.000 0.402 611 K N 0.875 121.168 120.400 -0.179 0.000 2.032 611 K HA -0.320 4.000 4.320 -0.001 0.000 0.218 611 K C 2.188 178.593 176.600 -0.324 0.000 1.054 611 K CA 2.633 58.803 56.287 -0.194 0.000 0.941 611 K CB -2.006 30.376 32.500 -0.196 0.000 0.720 611 K HN 0.551 nan 8.250 nan 0.000 0.449 612 E N 0.278 120.303 120.200 -0.292 0.000 2.118 612 E HA 0.115 4.464 4.350 -0.001 0.000 0.195 612 E C 2.530 178.846 176.600 -0.474 0.000 0.992 612 E CA 1.962 58.142 56.400 -0.366 0.000 0.804 612 E CB -1.059 28.552 29.700 -0.149 0.000 0.741 612 E HN 0.998 nan 8.360 nan 0.000 0.458 613 A N -0.127 122.527 122.820 -0.277 0.000 1.940 613 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 613 A C 1.193 178.724 177.584 -0.088 0.000 1.176 613 A CA 1.452 53.402 52.037 -0.146 0.000 0.631 613 A CB -0.586 18.376 19.000 -0.065 0.000 0.814 613 A HN 0.887 nan 8.150 nan 0.000 0.446 614 H N -1.434 117.629 119.070 -0.012 0.000 2.604 614 H HA -0.107 4.449 4.556 -0.001 0.000 0.324 614 H C -0.466 174.861 175.328 -0.002 0.000 1.068 614 H CA -0.022 56.020 56.048 -0.010 0.000 1.091 614 H CB -1.722 28.034 29.762 -0.010 0.000 1.611 614 H HN 0.485 nan 8.280 nan 0.000 0.387 615 L N 1.206 122.493 121.223 0.107 0.000 2.468 615 L HA 0.372 4.711 4.340 -0.001 0.000 0.254 615 L C -1.023 175.912 176.870 0.107 0.000 1.171 615 L CA -2.074 52.818 54.840 0.086 0.000 0.809 615 L CB -0.019 42.114 42.059 0.122 0.000 1.155 615 L HN 0.165 nan 8.230 nan 0.000 0.473 616 P HA 0.114 nan 4.420 nan 0.000 0.272 616 P C -2.539 174.889 177.300 0.213 0.000 1.254 616 P CA -0.807 62.382 63.100 0.148 0.000 0.795 616 P CB -0.484 31.302 31.700 0.143 0.000 1.022 617 P HA 0.187 nan 4.420 nan 0.000 0.276 617 P C -0.053 177.277 177.300 0.049 0.000 1.264 617 P CA 0.257 63.402 63.100 0.076 0.000 0.769 617 P CB 0.620 32.342 31.700 0.036 0.000 0.840 618 G N 1.919 110.654 108.800 -0.108 0.000 2.705 618 G HA2 0.798 4.757 3.960 -0.001 0.000 0.299 618 G HA3 0.798 4.757 3.960 -0.001 0.000 0.299 618 G C -1.327 173.443 174.900 -0.217 0.000 1.315 618 G CA -0.681 44.194 45.100 -0.376 0.000 1.045 618 G HN 0.704 nan 8.290 nan 0.000 0.517 619 A N -1.138 121.530 122.820 -0.254 0.000 2.567 619 A HA 0.716 5.035 4.320 -0.001 0.000 0.291 619 A C -0.994 176.508 177.584 -0.136 0.000 1.048 619 A CA -0.589 51.386 52.037 -0.103 0.000 0.661 619 A CB 0.953 19.999 19.000 0.077 0.000 1.288 619 A HN 0.733 nan 8.150 nan 0.000 0.424 620 M N -0.046 119.504 119.600 -0.083 0.000 2.575 620 M HA 0.776 5.255 4.480 -0.001 0.000 0.284 620 M C -0.489 175.765 176.300 -0.077 0.000 1.253 620 M CA -0.573 54.691 55.300 -0.059 0.000 0.861 620 M CB 2.558 35.177 32.600 0.031 0.000 1.733 620 M HN 1.556 nan 8.290 nan 0.000 0.462 621 A N 1.198 123.978 122.820 -0.066 0.000 2.517 621 A HA 0.870 5.189 4.320 -0.001 0.000 0.297 621 A C -1.308 176.254 177.584 -0.038 0.000 1.050 621 A CA -0.676 51.306 52.037 -0.092 0.000 0.694 621 A CB 1.374 20.295 19.000 -0.132 0.000 1.277 621 A HN 0.972 nan 8.150 nan 0.000 0.400 622 A N 1.118 123.911 122.820 -0.045 0.000 2.331 622 A HA 0.698 5.018 4.320 -0.001 0.000 0.283 622 A C -0.426 177.139 177.584 -0.032 0.000 1.142 622 A CA -0.299 51.747 52.037 0.014 0.000 0.812 622 A CB 0.494 19.530 19.000 0.061 0.000 1.074 622 A HN 1.557 nan 8.150 nan 0.000 0.497 623 V N 1.573 121.548 119.914 0.102 0.000 2.808 623 V HA 0.509 4.628 4.120 -0.001 0.000 0.308 623 V C 0.879 177.133 176.094 0.267 0.000 1.099 623 V CA 0.020 62.399 62.300 0.131 0.000 0.920 623 V CB 2.272 34.184 31.823 0.149 0.000 1.014 623 V HN 1.185 nan 8.190 nan 0.000 0.425 624 G N 4.662 113.665 108.800 0.337 0.000 3.474 624 G HA2 0.384 4.343 3.960 -0.001 0.000 0.269 624 G HA3 0.384 4.343 3.960 -0.001 0.000 0.269 624 G C -0.051 174.967 174.900 0.198 0.000 1.339 624 G CA 0.085 45.387 45.100 0.336 0.000 1.258 624 G HN 0.448 nan 8.290 nan 0.000 0.560 625 L N 0.363 121.693 121.223 0.179 0.000 2.332 625 L HA 0.511 4.851 4.340 -0.001 0.000 0.269 625 L C 0.941 177.904 176.870 0.154 0.000 1.016 625 L CA -1.014 53.911 54.840 0.142 0.000 0.809 625 L CB 1.732 43.869 42.059 0.131 0.000 1.280 625 L HN 0.186 nan 8.230 nan 0.000 0.447 626 S N -0.859 114.924 115.700 0.139 0.000 2.603 626 S HA 0.020 4.490 4.470 -0.001 0.000 0.268 626 S C 0.776 175.477 174.600 0.168 0.000 1.317 626 S CA -0.634 57.676 58.200 0.183 0.000 1.012 626 S CB 0.763 64.055 63.200 0.153 0.000 0.926 626 S HN 0.814 nan 8.310 nan 0.000 0.539 627 W N 1.688 122.979 121.300 -0.015 0.000 2.338 627 W HA -0.181 4.478 4.660 -0.001 0.000 0.304 627 W C 2.284 178.741 176.519 -0.103 0.000 1.212 627 W CA 2.717 59.958 57.345 -0.173 0.000 1.264 627 W CB -1.044 28.064 29.460 -0.587 0.000 1.142 627 W HN 1.005 nan 8.180 nan 0.000 0.512 628 E N 0.745 121.063 120.200 0.196 0.000 2.031 628 E HA -0.309 4.040 4.350 -0.001 0.000 0.193 628 E C 1.798 178.405 176.600 0.011 0.000 0.994 628 E CA 1.818 58.282 56.400 0.107 0.000 0.800 628 E CB -1.287 28.480 29.700 0.110 0.000 0.752 628 E HN 0.572 nan 8.360 nan 0.000 0.447 629 E N -0.895 119.325 120.200 0.034 0.000 2.118 629 E HA -0.158 4.191 4.350 -0.001 0.000 0.195 629 E C 2.212 178.808 176.600 -0.007 0.000 0.992 629 E CA 1.121 57.538 56.400 0.028 0.000 0.804 629 E CB -0.403 29.332 29.700 0.059 0.000 0.741 629 E HN 0.603 nan 8.360 nan 0.000 0.458 630 C N 0.045 119.300 119.300 -0.075 0.000 2.436 630 C HA -0.123 4.337 4.460 -0.001 0.000 0.277 630 C C 2.796 177.637 174.990 -0.249 0.000 1.241 630 C CA 1.291 60.204 59.018 -0.174 0.000 1.721 630 C CB -0.731 26.812 27.740 -0.327 0.000 2.043 630 C HN 0.364 nan 8.230 nan 0.000 0.472 631 K N -0.160 120.049 120.400 -0.319 0.000 2.034 631 K HA -0.198 4.121 4.320 -0.001 0.000 0.214 631 K C 2.264 178.793 176.600 -0.118 0.000 1.051 631 K CA 2.277 58.418 56.287 -0.243 0.000 0.931 631 K CB -0.913 31.490 32.500 -0.163 0.000 0.715 631 K HN 0.746 nan 8.250 nan 0.000 0.446 632 Q N -0.927 118.836 119.800 -0.062 0.000 2.016 632 Q HA 0.048 4.387 4.340 -0.001 0.000 0.200 632 Q C 2.483 178.482 176.000 -0.002 0.000 0.978 632 Q CA 1.799 57.590 55.803 -0.019 0.000 0.833 632 Q CB -0.418 28.323 28.738 0.005 0.000 0.895 632 Q HN 0.520 nan 8.270 nan 0.000 0.427 633 R N -1.011 119.503 120.500 0.024 0.000 2.323 633 R HA 0.124 4.463 4.340 -0.001 0.000 0.198 633 R C 0.092 176.460 176.300 0.113 0.000 0.988 633 R CA -0.179 55.985 56.100 0.108 0.000 1.041 633 R CB -0.375 30.043 30.300 0.197 0.000 0.926 633 R HN 0.289 nan 8.270 nan 0.000 0.476 634 C N 2.722 121.985 119.300 -0.062 0.000 2.576 634 C HA 0.249 4.709 4.460 -0.001 0.000 0.401 634 C C -1.686 173.246 174.990 -0.096 0.000 1.314 634 C CA -1.652 57.237 59.018 -0.215 0.000 1.855 634 C CB 0.625 28.197 27.740 -0.281 0.000 2.537 634 C HN 0.347 nan 8.230 nan 0.000 0.578 635 P HA 0.158 nan 4.420 nan 0.000 0.270 635 P C -2.616 174.674 177.300 -0.017 0.000 1.227 635 P CA -0.859 62.240 63.100 -0.002 0.000 0.788 635 P CB -0.408 31.317 31.700 0.042 0.000 0.926 636 P HA 0.145 nan 4.420 nan 0.000 0.271 636 P C 0.979 178.304 177.300 0.042 0.000 1.216 636 P CA 0.738 63.844 63.100 0.009 0.000 0.771 636 P CB 0.197 31.900 31.700 0.006 0.000 0.864 637 G N 1.262 110.100 108.800 0.063 0.000 2.225 637 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.254 637 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.254 637 G C -0.120 174.965 174.900 0.308 0.000 0.988 637 G CA -0.015 45.212 45.100 0.213 0.000 0.625 637 G HN 0.558 nan 8.290 nan 0.000 0.527 638 V N 1.855 121.831 119.914 0.102 0.000 2.384 638 V HA 0.684 4.804 4.120 -0.001 0.000 0.287 638 V C 0.617 176.666 176.094 -0.076 0.000 1.020 638 V CA -0.221 62.072 62.300 -0.012 0.000 0.850 638 V CB 1.489 33.234 31.823 -0.130 0.000 0.987 638 V HN 1.122 nan 8.190 nan 0.000 0.436 639 V N 3.770 123.643 119.914 -0.068 0.000 2.864 639 V HA 0.781 4.900 4.120 -0.001 0.000 0.314 639 V C -2.844 173.123 176.094 -0.212 0.000 1.073 639 V CA -3.042 59.195 62.300 -0.105 0.000 0.956 639 V CB 2.071 33.906 31.823 0.020 0.000 1.023 639 V HN 0.639 nan 8.190 nan 0.000 0.435 640 P HA 0.439 nan 4.420 nan 0.000 0.271 640 P C 0.117 177.267 177.300 -0.251 0.000 1.216 640 P CA 0.363 63.128 63.100 -0.558 0.000 0.771 640 P CB 1.495 32.357 31.700 -1.397 0.000 0.864 641 A N 2.060 124.860 122.820 -0.033 0.000 1.988 641 A HA 0.216 4.536 4.320 -0.001 0.000 0.198 641 A C 0.140 177.882 177.584 0.263 0.000 1.507 641 A CA 0.665 52.797 52.037 0.159 0.000 0.901 641 A CB -0.073 19.007 19.000 0.133 0.000 1.007 641 A HN 0.544 nan 8.150 nan 0.000 0.502 642 C N 0.158 119.632 119.300 0.290 0.000 2.396 642 C HA 0.501 4.960 4.460 -0.001 0.000 0.321 642 C C -0.087 175.231 174.990 0.547 0.000 1.233 642 C CA -0.535 58.674 59.018 0.317 0.000 1.440 642 C CB -0.091 27.776 27.740 0.211 0.000 2.110 642 C HN 0.611 nan 8.230 nan 0.000 0.473 643 H N 2.511 121.814 119.070 0.389 0.000 2.882 643 H HA 0.139 4.694 4.556 -0.001 0.000 0.258 643 H C 0.796 176.298 175.328 0.291 0.000 1.579 643 H CA -0.012 56.238 56.048 0.336 0.000 1.340 643 H CB 0.246 29.974 29.762 -0.057 0.000 1.645 643 H HN 0.769 nan 8.280 nan 0.000 0.541 644 N N 1.138 120.047 118.700 0.348 0.000 2.109 644 N HA -0.119 4.621 4.740 -0.001 0.000 0.188 644 N C 0.481 176.102 175.510 0.185 0.000 1.034 644 N CA 1.080 54.281 53.050 0.252 0.000 0.846 644 N CB 0.344 38.934 38.487 0.172 0.000 1.010 644 N HN 0.441 nan 8.380 nan 0.000 0.425 645 S N -1.460 114.309 115.700 0.115 0.000 2.851 645 S HA 0.609 5.078 4.470 -0.001 0.000 0.317 645 S C 0.816 175.417 174.600 0.002 0.000 1.144 645 S CA -0.307 57.912 58.200 0.032 0.000 0.862 645 S CB 1.105 64.341 63.200 0.060 0.000 1.259 645 S HN 0.105 nan 8.310 nan 0.000 0.564 646 K N 0.003 120.420 120.400 0.027 0.000 2.148 646 K HA 0.037 4.356 4.320 -0.001 0.000 0.204 646 K C 0.809 177.523 176.600 0.191 0.000 1.050 646 K CA 1.761 58.118 56.287 0.116 0.000 0.942 646 K CB -1.146 31.399 32.500 0.075 0.000 0.724 646 K HN 0.879 nan 8.250 nan 0.000 0.446 647 D N -1.116 119.369 120.400 0.140 0.000 2.804 647 D HA 0.165 4.804 4.640 -0.001 0.000 0.308 647 D C -0.808 175.586 176.300 0.156 0.000 1.371 647 D CA -0.218 53.869 54.000 0.144 0.000 0.823 647 D CB -0.005 40.849 40.800 0.089 0.000 1.126 647 D HN 0.059 nan 8.370 nan 0.000 0.467 648 T N -0.257 114.418 114.554 0.202 0.000 3.011 648 T HA 0.522 4.872 4.350 -0.001 0.000 0.303 648 T C -0.942 173.936 174.700 0.297 0.000 0.997 648 T CA -0.545 61.695 62.100 0.233 0.000 1.007 648 T CB 2.203 71.178 68.868 0.179 0.000 1.017 648 T HN -0.066 nan 8.240 nan 0.000 0.443 649 V N 2.765 122.844 119.914 0.275 0.000 2.760 649 V HA 0.516 4.635 4.120 -0.001 0.000 0.309 649 V C -0.126 176.072 176.094 0.174 0.000 1.077 649 V CA -0.873 61.593 62.300 0.278 0.000 0.910 649 V CB 2.523 34.477 31.823 0.217 0.000 1.008 649 V HN 0.954 nan 8.190 nan 0.000 0.424 650 T N 6.136 120.794 114.554 0.173 0.000 2.743 650 T HA 0.560 4.910 4.350 -0.001 0.000 0.293 650 T C 0.079 174.798 174.700 0.032 0.000 0.945 650 T CA -0.048 62.115 62.100 0.105 0.000 1.030 650 T CB 0.425 69.376 68.868 0.139 0.000 0.912 650 T HN 0.627 nan 8.240 nan 0.000 0.483 651 I N 0.048 120.595 120.570 -0.037 0.000 2.797 651 I HA 0.847 5.016 4.170 -0.001 0.000 0.310 651 I C -0.009 176.054 176.117 -0.090 0.000 0.990 651 I CA -0.621 60.607 61.300 -0.121 0.000 1.228 651 I CB 1.690 39.561 38.000 -0.214 0.000 1.406 651 I HN 0.517 nan 8.210 nan 0.000 0.534 652 S N 1.781 117.409 115.700 -0.121 0.000 2.592 652 S HA 0.792 5.261 4.470 -0.001 0.000 0.275 652 S C -0.607 173.870 174.600 -0.204 0.000 1.169 652 S CA 0.157 58.275 58.200 -0.137 0.000 0.958 652 S CB 1.112 64.271 63.200 -0.068 0.000 1.095 652 S HN 1.419 nan 8.310 nan 0.000 0.471 653 G N 3.519 112.139 108.800 -0.299 0.000 2.341 653 G HA2 0.519 4.478 3.960 -0.001 0.000 0.299 653 G HA3 0.519 4.478 3.960 -0.001 0.000 0.299 653 G C -3.516 171.141 174.900 -0.404 0.000 1.274 653 G CA -0.644 44.257 45.100 -0.332 0.000 0.853 653 G HN 0.503 nan 8.290 nan 0.000 0.493 654 P HA 0.045 nan 4.420 nan 0.000 0.265 654 P C 0.537 177.843 177.300 0.010 0.000 1.193 654 P CA 0.163 63.273 63.100 0.017 0.000 0.765 654 P CB 1.498 33.367 31.700 0.282 0.000 0.823 655 Q N 3.743 123.553 119.800 0.017 0.000 2.030 655 Q HA -0.244 4.095 4.340 -0.001 0.000 0.204 655 Q C 1.886 177.980 176.000 0.157 0.000 0.986 655 Q CA 2.309 58.170 55.803 0.097 0.000 0.843 655 Q CB -0.654 28.124 28.738 0.067 0.000 0.904 655 Q HN 0.502 nan 8.270 nan 0.000 0.420 656 A N 1.883 124.754 122.820 0.084 0.000 1.870 656 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 656 A C -0.143 177.522 177.584 0.136 0.000 1.224 656 A CA 2.189 54.271 52.037 0.074 0.000 0.650 656 A CB -2.008 17.020 19.000 0.048 0.000 0.836 656 A HN 0.604 nan 8.150 nan 0.000 0.454 657 P HA -0.053 nan 4.420 nan 0.000 0.221 657 P C 1.619 179.014 177.300 0.158 0.000 1.150 657 P CA 1.325 64.503 63.100 0.130 0.000 0.800 657 P CB -0.253 31.505 31.700 0.096 0.000 0.787 658 V N -0.577 119.419 119.914 0.138 0.000 2.295 658 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 658 V C 2.470 178.641 176.094 0.129 0.000 1.049 658 V CA 1.851 64.204 62.300 0.090 0.000 1.024 658 V CB -1.418 30.417 31.823 0.020 0.000 0.648 658 V HN -0.055 nan 8.190 nan 0.000 0.447 659 F N 0.857 120.831 119.950 0.040 0.000 2.134 659 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 659 F C 2.741 178.571 175.800 0.050 0.000 1.097 659 F CA 1.760 59.781 58.000 0.035 0.000 1.264 659 F CB -0.764 38.245 39.000 0.014 0.000 1.001 659 F HN 0.275 nan 8.300 nan 0.000 0.479 660 E N 0.193 120.544 120.200 0.251 0.000 2.118 660 E HA -0.271 4.078 4.350 -0.001 0.000 0.195 660 E C 1.817 178.497 176.600 0.134 0.000 0.992 660 E CA 1.622 58.118 56.400 0.160 0.000 0.804 660 E CB -1.476 28.306 29.700 0.137 0.000 0.741 660 E HN 0.488 nan 8.360 nan 0.000 0.458 661 F N 0.627 120.591 119.950 0.024 0.000 2.084 661 F HA -0.079 4.447 4.527 -0.001 0.000 0.296 661 F C 2.538 178.319 175.800 -0.031 0.000 1.111 661 F CA 1.677 59.672 58.000 -0.007 0.000 1.224 661 F CB -0.267 38.721 39.000 -0.020 0.000 0.991 661 F HN 0.084 nan 8.300 nan 0.000 0.471 662 V N 0.648 120.624 119.914 0.102 0.000 2.453 662 V HA -0.302 3.817 4.120 -0.001 0.000 0.252 662 V C 2.385 178.420 176.094 -0.097 0.000 1.068 662 V CA 2.101 64.377 62.300 -0.040 0.000 1.070 662 V CB -0.683 31.071 31.823 -0.115 0.000 0.664 662 V HN 0.344 nan 8.190 nan 0.000 0.461 663 E N -0.316 119.855 120.200 -0.049 0.000 2.047 663 E HA -0.197 4.153 4.350 -0.001 0.000 0.191 663 E C 2.295 178.840 176.600 -0.092 0.000 0.987 663 E CA 1.450 57.824 56.400 -0.043 0.000 0.799 663 E CB -0.555 29.153 29.700 0.013 0.000 0.752 663 E HN 0.613 nan 8.360 nan 0.000 0.449 664 Q N 0.564 120.281 119.800 -0.139 0.000 2.096 664 Q HA -0.091 4.248 4.340 -0.001 0.000 0.204 664 Q C 2.455 178.327 176.000 -0.213 0.000 0.982 664 Q CA 0.935 56.635 55.803 -0.172 0.000 0.850 664 Q CB -0.529 28.078 28.738 -0.218 0.000 0.901 664 Q HN 0.413 nan 8.270 nan 0.000 0.422 665 L N -0.397 120.641 121.223 -0.309 0.000 2.046 665 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 665 L C 2.958 179.749 176.870 -0.132 0.000 1.077 665 L CA 1.739 56.425 54.840 -0.258 0.000 0.747 665 L CB -0.489 41.396 42.059 -0.291 0.000 0.896 665 L HN 0.348 nan 8.230 nan 0.000 0.432 666 R N 0.009 120.441 120.500 -0.113 0.000 2.073 666 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 666 R C 2.180 178.450 176.300 -0.051 0.000 1.134 666 R CA 0.913 56.972 56.100 -0.069 0.000 0.952 666 R CB -0.353 29.909 30.300 -0.063 0.000 0.850 666 R HN 0.313 nan 8.270 nan 0.000 0.433 667 K N 1.198 121.563 120.400 -0.058 0.000 2.173 667 K HA -0.200 4.119 4.320 -0.001 0.000 0.207 667 K C 1.538 178.115 176.600 -0.038 0.000 1.046 667 K CA 1.637 57.898 56.287 -0.043 0.000 0.929 667 K CB -0.183 32.289 32.500 -0.047 0.000 0.720 667 K HN 0.578 nan 8.250 nan 0.000 0.453 668 E N -0.394 119.776 120.200 -0.050 0.000 2.437 668 E HA 0.190 4.539 4.350 -0.001 0.000 0.195 668 E C 0.425 177.013 176.600 -0.019 0.000 1.029 668 E CA 0.258 56.636 56.400 -0.036 0.000 0.948 668 E CB 0.040 29.711 29.700 -0.049 0.000 1.082 668 E HN 0.215 nan 8.360 nan 0.000 0.456 669 G N 0.753 109.546 108.800 -0.011 0.000 2.160 669 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.251 669 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.251 669 G C 0.310 175.231 174.900 0.034 0.000 1.008 669 G CA 0.395 45.503 45.100 0.013 0.000 0.724 669 G HN 0.253 nan 8.290 nan 0.000 0.514 670 V N -0.111 119.819 119.914 0.026 0.000 3.170 670 V HA 0.707 4.826 4.120 -0.001 0.000 0.309 670 V C 0.665 176.826 176.094 0.113 0.000 1.071 670 V CA -0.579 61.763 62.300 0.069 0.000 1.063 670 V CB 1.430 33.275 31.823 0.037 0.000 1.123 670 V HN 0.422 nan 8.190 nan 0.000 0.464 671 F N 1.505 121.457 119.950 0.004 0.000 2.379 671 F HA 0.692 5.218 4.527 -0.001 0.000 0.332 671 F C 0.181 175.987 175.800 0.011 0.000 1.096 671 F CA -0.260 57.745 58.000 0.008 0.000 1.105 671 F CB 1.035 40.046 39.000 0.018 0.000 1.189 671 F HN 0.565 nan 8.300 nan 0.000 0.515 672 A N 3.715 126.027 122.820 -0.847 0.000 2.517 672 A HA 0.442 4.762 4.320 -0.001 0.000 0.300 672 A C -1.401 175.857 177.584 -0.542 0.000 1.225 672 A CA -0.767 50.942 52.037 -0.547 0.000 0.883 672 A CB -0.082 18.771 19.000 -0.244 0.000 1.459 672 A HN 0.457 nan 8.150 nan 0.000 0.437 673 K N 2.030 122.059 120.400 -0.618 0.000 2.307 673 K HA 0.488 4.807 4.320 -0.001 0.000 0.263 673 K C -0.019 176.447 176.600 -0.224 0.000 0.973 673 K CA -0.779 55.289 56.287 -0.364 0.000 0.846 673 K CB 1.609 33.927 32.500 -0.303 0.000 1.100 673 K HN 0.806 nan 8.250 nan 0.000 0.438 674 E N 0.767 120.844 120.200 -0.204 0.000 2.492 674 E HA -0.020 4.330 4.350 -0.001 0.000 0.266 674 E C -0.062 176.482 176.600 -0.093 0.000 1.047 674 E CA 0.176 56.460 56.400 -0.194 0.000 0.968 674 E CB 0.605 30.181 29.700 -0.206 0.000 0.960 674 E HN 0.216 nan 8.360 nan 0.000 0.452 675 V N 1.895 121.774 119.914 -0.057 0.000 2.443 675 V HA 0.358 4.478 4.120 -0.001 0.000 0.293 675 V C 0.476 176.597 176.094 0.045 0.000 1.021 675 V CA -0.436 61.874 62.300 0.016 0.000 0.848 675 V CB 1.418 33.270 31.823 0.050 0.000 0.998 675 V HN 0.743 nan 8.190 nan 0.000 0.424 676 R N 1.844 122.384 120.500 0.067 0.000 2.449 676 R HA 0.501 4.840 4.340 -0.001 0.000 0.296 676 R C 0.777 177.162 176.300 0.141 0.000 1.047 676 R CA 0.468 56.625 56.100 0.094 0.000 1.018 676 R CB 0.262 30.617 30.300 0.093 0.000 0.962 676 R HN 1.048 nan 8.270 nan 0.000 0.428 677 T N -0.947 113.696 114.554 0.149 0.000 3.407 677 T HA 0.346 4.695 4.350 -0.001 0.000 0.308 677 T C 1.067 175.855 174.700 0.147 0.000 0.919 677 T CA 1.168 63.411 62.100 0.237 0.000 0.960 677 T CB -0.411 68.646 68.868 0.316 0.000 1.193 677 T HN 2.281 nan 8.240 nan 0.000 0.568 678 G N 0.855 109.710 108.800 0.092 0.000 2.289 678 G HA2 0.243 4.202 3.960 -0.001 0.000 0.280 678 G HA3 0.243 4.202 3.960 -0.001 0.000 0.280 678 G C 1.109 176.000 174.900 -0.015 0.000 1.089 678 G CA 0.330 45.459 45.100 0.048 0.000 0.939 678 G HN 1.883 nan 8.290 nan 0.000 0.499 679 G N -1.743 107.050 108.800 -0.012 0.000 2.356 679 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.296 679 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.296 679 G C 0.155 174.966 174.900 -0.149 0.000 1.022 679 G CA 1.450 46.524 45.100 -0.044 0.000 0.961 679 G HN 1.547 nan 8.290 nan 0.000 0.510 680 M N 0.209 119.656 119.600 -0.254 0.000 2.393 680 M HA 0.735 5.214 4.480 -0.001 0.000 0.316 680 M C 0.008 175.942 176.300 -0.609 0.000 1.087 680 M CA -0.367 54.623 55.300 -0.518 0.000 0.937 680 M CB 2.154 34.248 32.600 -0.843 0.000 1.668 680 M HN 0.755 nan 8.290 nan 0.000 0.438 681 A N 5.029 127.421 122.820 -0.714 0.000 2.540 681 A HA 0.610 4.929 4.320 -0.001 0.000 0.340 681 A C -0.986 176.335 177.584 -0.438 0.000 1.424 681 A CA -0.465 51.191 52.037 -0.634 0.000 0.940 681 A CB -0.581 17.804 19.000 -1.026 0.000 1.149 681 A HN 0.766 nan 8.150 nan 0.000 0.505 682 F N 0.988 120.882 119.950 -0.094 0.000 2.403 682 F HA 0.268 4.795 4.527 -0.001 0.000 0.320 682 F C 1.394 177.197 175.800 0.005 0.000 1.176 682 F CA 0.312 58.273 58.000 -0.066 0.000 1.206 682 F CB 0.378 39.395 39.000 0.027 0.000 1.235 682 F HN 0.650 nan 8.300 nan 0.000 0.565 683 H N -0.407 118.817 119.070 0.257 0.000 2.626 683 H HA -0.161 4.394 4.556 -0.001 0.000 0.317 683 H C -0.265 175.124 175.328 0.102 0.000 1.140 683 H CA 0.538 56.679 56.048 0.156 0.000 1.134 683 H CB -1.787 28.061 29.762 0.142 0.000 1.486 683 H HN 0.564 nan 8.280 nan 0.000 0.417 684 S N -1.359 114.405 115.700 0.105 0.000 2.671 684 S HA 0.420 4.889 4.470 -0.001 0.000 0.277 684 S C 1.096 175.734 174.600 0.064 0.000 1.165 684 S CA -0.484 57.738 58.200 0.036 0.000 0.822 684 S CB 1.081 64.175 63.200 -0.177 0.000 1.150 684 S HN 0.205 nan 8.310 nan 0.000 0.479 685 Y N -0.483 119.927 120.300 0.184 0.000 2.228 685 Y HA -0.068 4.482 4.550 -0.001 0.000 0.285 685 Y C 1.702 177.687 175.900 0.142 0.000 1.178 685 Y CA 1.096 59.277 58.100 0.136 0.000 1.202 685 Y CB -1.174 37.341 38.460 0.092 0.000 0.974 685 Y HN 0.497 nan 8.280 nan 0.000 0.527 686 F N 0.547 120.299 119.950 -0.331 0.000 2.111 686 F HA -0.322 4.205 4.527 -0.001 0.000 0.300 686 F C 2.352 178.115 175.800 -0.062 0.000 1.088 686 F CA 1.959 59.850 58.000 -0.182 0.000 1.243 686 F CB -0.487 38.323 39.000 -0.315 0.000 0.996 686 F HN 0.160 nan 8.300 nan 0.000 0.483 687 M N -0.930 118.752 119.600 0.136 0.000 2.476 687 M HA -0.120 4.359 4.480 -0.001 0.000 0.262 687 M C 1.975 178.322 176.300 0.078 0.000 1.079 687 M CA 0.936 56.292 55.300 0.093 0.000 1.104 687 M CB -1.222 31.426 32.600 0.079 0.000 1.409 687 M HN 0.214 nan 8.290 nan 0.000 0.467 688 E N 0.940 121.194 120.200 0.090 0.000 2.130 688 E HA -0.174 4.176 4.350 -0.001 0.000 0.196 688 E C 2.030 178.658 176.600 0.047 0.000 0.998 688 E CA 1.606 58.052 56.400 0.076 0.000 0.806 688 E CB 0.051 29.810 29.700 0.098 0.000 0.738 688 E HN 0.500 nan 8.360 nan 0.000 0.459 689 A N 0.346 123.188 122.820 0.035 0.000 1.940 689 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 689 A C 1.996 179.590 177.584 0.016 0.000 1.176 689 A CA 1.391 53.436 52.037 0.014 0.000 0.631 689 A CB -0.458 18.539 19.000 -0.004 0.000 0.814 689 A HN 0.320 nan 8.150 nan 0.000 0.446 690 I N -0.886 119.700 120.570 0.028 0.000 3.793 690 I HA 0.046 4.215 4.170 -0.001 0.000 0.315 690 I C 2.492 178.628 176.117 0.031 0.000 1.275 690 I CA 0.414 61.730 61.300 0.027 0.000 1.214 690 I CB -0.108 37.915 38.000 0.039 0.000 1.018 690 I HN 0.297 nan 8.210 nan 0.000 0.439 691 A N 2.637 125.477 122.820 0.034 0.000 1.845 691 A HA -0.071 4.248 4.320 -0.001 0.000 0.215 691 A C 0.103 177.698 177.584 0.018 0.000 1.195 691 A CA 1.620 53.677 52.037 0.034 0.000 0.616 691 A CB -1.908 17.115 19.000 0.037 0.000 0.832 691 A HN 0.234 nan 8.150 nan 0.000 0.443 692 P HA -0.129 nan 4.420 nan 0.000 0.215 692 P C -1.325 175.965 177.300 -0.017 0.000 1.153 692 P CA 2.049 65.148 63.100 -0.002 0.000 0.853 692 P CB -1.149 30.550 31.700 -0.002 0.000 0.788 693 P HA -0.122 nan 4.420 nan 0.000 0.215 693 P C 1.995 179.257 177.300 -0.063 0.000 1.157 693 P CA 0.987 64.063 63.100 -0.040 0.000 0.863 693 P CB -0.436 31.250 31.700 -0.025 0.000 0.787 694 L N -0.740 120.470 121.223 -0.022 0.000 2.012 694 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 694 L C 2.466 179.317 176.870 -0.032 0.000 1.073 694 L CA 1.512 56.346 54.840 -0.009 0.000 0.748 694 L CB -1.445 40.646 42.059 0.053 0.000 0.891 694 L HN -0.158 nan 8.230 nan 0.000 0.431 695 L N -0.330 120.886 121.223 -0.013 0.000 2.079 695 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 695 L C 2.733 179.578 176.870 -0.042 0.000 1.081 695 L CA 2.552 57.387 54.840 -0.008 0.000 0.752 695 L CB -1.505 40.556 42.059 0.004 0.000 0.896 695 L HN 0.535 nan 8.230 nan 0.000 0.433 696 Q N -0.719 119.039 119.800 -0.071 0.000 1.948 696 Q HA -0.249 4.090 4.340 -0.001 0.000 0.205 696 Q C 2.131 178.029 176.000 -0.169 0.000 0.992 696 Q CA 1.918 57.661 55.803 -0.101 0.000 0.849 696 Q CB -1.143 27.532 28.738 -0.105 0.000 0.918 696 Q HN 0.599 nan 8.270 nan 0.000 0.421 697 E N 0.112 120.131 120.200 -0.301 0.000 2.086 697 E HA -0.187 4.162 4.350 -0.001 0.000 0.200 697 E C 2.376 178.773 176.600 -0.338 0.000 1.012 697 E CA 2.030 58.094 56.400 -0.560 0.000 0.812 697 E CB -0.901 28.087 29.700 -1.188 0.000 0.743 697 E HN 0.732 nan 8.360 nan 0.000 0.453 698 L N 1.264 122.389 121.223 -0.164 0.000 2.083 698 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 698 L C 2.731 179.610 176.870 0.015 0.000 1.083 698 L CA 3.105 57.944 54.840 -0.001 0.000 0.752 698 L CB -2.255 39.844 42.059 0.067 0.000 0.899 698 L HN 0.350 nan 8.230 nan 0.000 0.433 699 K N 0.312 120.705 120.400 -0.012 0.000 2.152 699 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 699 K C 2.549 179.152 176.600 0.006 0.000 1.048 699 K CA 2.681 58.971 56.287 0.004 0.000 0.933 699 K CB -1.489 31.007 32.500 -0.007 0.000 0.721 699 K HN 0.909 nan 8.250 nan 0.000 0.447 700 K N 0.425 120.815 120.400 -0.017 0.000 2.062 700 K HA 0.110 4.429 4.320 -0.001 0.000 0.205 700 K C 2.484 179.118 176.600 0.056 0.000 1.051 700 K CA 1.475 57.766 56.287 0.008 0.000 0.941 700 K CB -0.893 31.597 32.500 -0.016 0.000 0.719 700 K HN 0.289 nan 8.250 nan 0.000 0.440 701 V N 0.545 120.508 119.914 0.083 0.000 2.323 701 V HA 0.011 4.131 4.120 -0.001 0.000 0.244 701 V C 1.094 177.255 176.094 0.110 0.000 1.041 701 V CA 0.880 63.264 62.300 0.140 0.000 1.025 701 V CB -0.307 31.650 31.823 0.224 0.000 0.656 701 V HN 0.480 nan 8.190 nan 0.000 0.451 702 I N 1.378 122.004 120.570 0.094 0.000 2.325 702 I HA 0.375 4.544 4.170 -0.001 0.000 0.285 702 I C 0.693 176.846 176.117 0.060 0.000 1.128 702 I CA 0.162 61.512 61.300 0.083 0.000 1.261 702 I CB -0.198 37.858 38.000 0.092 0.000 1.529 702 I HN 0.182 nan 8.210 nan 0.000 0.557 703 R N 3.212 123.745 120.500 0.054 0.000 2.539 703 R HA 0.648 4.988 4.340 -0.001 0.000 0.275 703 R C 0.904 177.226 176.300 0.036 0.000 1.077 703 R CA 0.150 56.274 56.100 0.040 0.000 1.097 703 R CB -0.790 29.532 30.300 0.036 0.000 1.018 703 R HN 0.865 nan 8.270 nan 0.000 0.483 704 E N 0.621 120.838 120.200 0.028 0.000 2.273 704 E HA -0.097 4.253 4.350 -0.001 0.000 0.177 704 E C -1.982 174.633 176.600 0.026 0.000 1.511 704 E CA 0.748 57.162 56.400 0.023 0.000 0.675 704 E CB -2.441 27.271 29.700 0.020 0.000 1.094 704 E HN 0.788 nan 8.360 nan 0.000 0.348 705 P HA 0.240 nan 4.420 nan 0.000 0.268 705 P C -0.006 177.301 177.300 0.013 0.000 1.205 705 P CA -0.229 62.887 63.100 0.027 0.000 0.771 705 P CB 0.805 32.522 31.700 0.029 0.000 0.858 706 K N 3.604 124.012 120.400 0.013 0.000 2.118 706 K HA 0.390 4.709 4.320 -0.001 0.000 0.264 706 K C -2.311 174.276 176.600 -0.022 0.000 1.000 706 K CA -1.971 54.317 56.287 0.002 0.000 0.929 706 K CB 0.247 32.756 32.500 0.015 0.000 1.021 706 K HN 0.350 nan 8.250 nan 0.000 0.463 707 P HA 0.272 nan 4.420 nan 0.000 0.284 707 P C -0.686 176.572 177.300 -0.071 0.000 1.253 707 P CA -0.436 62.626 63.100 -0.063 0.000 0.800 707 P CB 0.875 32.544 31.700 -0.051 0.000 0.961 708 R N 1.000 121.412 120.500 -0.146 0.000 2.490 708 R HA 0.411 4.750 4.340 -0.001 0.000 0.278 708 R C 0.971 177.199 176.300 -0.119 0.000 1.069 708 R CA -0.386 55.624 56.100 -0.150 0.000 1.080 708 R CB 0.492 30.505 30.300 -0.478 0.000 1.030 708 R HN 0.568 nan 8.270 nan 0.000 0.491 709 S N 0.733 116.406 115.700 -0.045 0.000 2.713 709 S HA 0.345 4.814 4.470 -0.001 0.000 0.283 709 S C 1.076 175.608 174.600 -0.113 0.000 1.161 709 S CA -0.340 57.817 58.200 -0.072 0.000 0.999 709 S CB 1.779 64.946 63.200 -0.054 0.000 1.039 709 S HN 0.669 nan 8.310 nan 0.000 0.548 710 A N 1.216 123.965 122.820 -0.117 0.000 2.125 710 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 710 A C 2.219 179.719 177.584 -0.140 0.000 1.156 710 A CA 1.109 53.066 52.037 -0.133 0.000 0.671 710 A CB -0.669 18.276 19.000 -0.091 0.000 0.794 710 A HN 0.908 nan 8.150 nan 0.000 0.459 711 R N -2.247 118.167 120.500 -0.144 0.000 2.092 711 R HA -0.120 4.219 4.340 -0.001 0.000 0.231 711 R C 0.616 176.829 176.300 -0.146 0.000 1.119 711 R CA 0.963 56.929 56.100 -0.223 0.000 0.970 711 R CB -0.112 30.023 30.300 -0.275 0.000 0.864 711 R HN 0.655 nan 8.270 nan 0.000 0.440 712 W N 2.755 123.889 121.300 -0.276 0.000 2.226 712 W HA 0.257 4.916 4.660 -0.002 0.000 0.379 712 W C -1.071 175.289 176.519 -0.265 0.000 0.923 712 W CA -1.478 55.730 57.345 -0.228 0.000 1.524 712 W CB -0.335 29.008 29.460 -0.195 0.000 1.552 712 W HN -0.032 nan 8.180 nan 0.000 0.337 713 L N 5.314 126.586 121.223 0.083 0.000 2.462 713 L HA 0.027 4.366 4.340 -0.001 0.000 0.272 713 L C 1.168 178.057 176.870 0.031 0.000 1.166 713 L CA 0.150 54.924 54.840 -0.111 0.000 0.880 713 L CB 0.316 42.540 42.059 0.275 0.000 1.142 713 L HN 0.257 nan 8.230 nan 0.000 0.473 714 S N 0.995 116.551 115.700 -0.239 0.000 2.545 714 S HA 0.249 4.718 4.470 -0.001 0.000 0.275 714 S C 1.006 175.851 174.600 0.408 0.000 1.299 714 S CA -0.351 57.903 58.200 0.090 0.000 1.048 714 S CB 0.995 64.190 63.200 -0.009 0.000 0.938 714 S HN 0.766 nan 8.310 nan 0.000 0.496 715 T N 0.321 115.067 114.554 0.319 0.000 3.001 715 T HA 0.074 4.423 4.350 -0.001 0.000 0.251 715 T C 1.706 176.492 174.700 0.143 0.000 1.040 715 T CA 0.478 62.730 62.100 0.252 0.000 0.985 715 T CB -0.178 68.851 68.868 0.269 0.000 1.011 715 T HN 0.563 nan 8.240 nan 0.000 0.509 716 S N 1.459 117.221 115.700 0.103 0.000 2.388 716 S HA 0.293 4.762 4.470 -0.001 0.000 0.223 716 S C 0.740 175.346 174.600 0.011 0.000 1.034 716 S CA -0.237 57.961 58.200 -0.004 0.000 0.963 716 S CB -0.549 62.540 63.200 -0.186 0.000 0.827 716 S HN 0.531 nan 8.310 nan 0.000 0.481 717 I N 3.936 124.555 120.570 0.081 0.000 2.392 717 I HA 0.408 4.577 4.170 -0.001 0.000 0.295 717 I C -2.468 173.769 176.117 0.199 0.000 0.985 717 I CA -2.808 58.579 61.300 0.146 0.000 1.221 717 I CB 1.898 40.037 38.000 0.231 0.000 1.366 717 I HN 0.121 nan 8.210 nan 0.000 0.467 718 P HA 0.127 nan 4.420 nan 0.000 0.281 718 P C 0.301 177.235 177.300 -0.610 0.000 1.249 718 P CA -0.314 62.652 63.100 -0.223 0.000 0.810 718 P CB 1.287 32.872 31.700 -0.191 0.000 1.008 719 E N 1.706 121.299 120.200 -1.012 0.000 2.086 719 E HA -0.282 4.067 4.350 -0.001 0.000 0.200 719 E C 1.885 178.023 176.600 -0.770 0.000 1.012 719 E CA 2.026 57.450 56.400 -1.628 0.000 0.812 719 E CB -0.403 28.663 29.700 -1.057 0.000 0.743 719 E HN 0.539 nan 8.360 nan 0.000 0.453 720 A N 0.235 122.803 122.820 -0.419 0.000 1.940 720 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 720 A C 2.197 179.723 177.584 -0.097 0.000 1.176 720 A CA 2.309 54.223 52.037 -0.204 0.000 0.631 720 A CB -0.896 18.011 19.000 -0.155 0.000 0.814 720 A HN 0.416 nan 8.150 nan 0.000 0.446 721 Q N -1.978 117.777 119.800 -0.075 0.000 2.242 721 Q HA 0.250 4.590 4.340 -0.001 0.000 0.246 721 Q C 1.096 177.201 176.000 0.175 0.000 0.883 721 Q CA -0.122 55.702 55.803 0.035 0.000 0.984 721 Q CB -0.903 27.852 28.738 0.027 0.000 1.096 721 Q HN 0.801 nan 8.270 nan 0.000 0.452 722 W N -0.283 121.010 121.300 -0.011 0.000 2.441 722 W HA 0.092 4.751 4.660 -0.001 0.000 0.302 722 W C 1.536 178.045 176.519 -0.018 0.000 1.191 722 W CA 1.077 58.413 57.345 -0.014 0.000 1.327 722 W CB -0.545 28.906 29.460 -0.014 0.000 1.128 722 W HN 0.782 nan 8.180 nan 0.000 0.522 723 H N 0.314 119.517 119.070 0.221 0.000 3.412 723 H HA 0.435 4.991 4.556 -0.001 0.000 0.240 723 H C 0.176 175.553 175.328 0.083 0.000 1.213 723 H CA 0.844 56.958 56.048 0.109 0.000 1.497 723 H CB -0.173 29.638 29.762 0.081 0.000 1.619 723 H HN -0.047 nan 8.280 nan 0.000 0.508 724 S N 1.011 116.752 115.700 0.068 0.000 2.595 724 S HA 0.375 4.844 4.470 -0.001 0.000 0.270 724 S C 1.495 176.119 174.600 0.040 0.000 1.145 724 S CA 0.191 58.426 58.200 0.059 0.000 0.825 724 S CB 0.830 64.081 63.200 0.086 0.000 1.107 724 S HN 1.225 nan 8.310 nan 0.000 0.461 725 S N 2.523 118.245 115.700 0.036 0.000 2.357 725 S HA 0.016 4.485 4.470 -0.001 0.000 0.221 725 S C 1.920 176.545 174.600 0.041 0.000 1.031 725 S CA 0.763 58.980 58.200 0.029 0.000 0.982 725 S CB -0.844 62.372 63.200 0.027 0.000 0.853 725 S HN 0.675 nan 8.310 nan 0.000 0.458 726 L N 1.272 122.530 121.223 0.058 0.000 2.042 726 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 726 L C 3.047 180.003 176.870 0.144 0.000 1.076 726 L CA 1.700 56.594 54.840 0.090 0.000 0.749 726 L CB -1.073 41.027 42.059 0.067 0.000 0.893 726 L HN 0.543 nan 8.230 nan 0.000 0.432 727 A N 0.108 122.992 122.820 0.106 0.000 1.858 727 A HA -0.278 4.041 4.320 -0.001 0.000 0.216 727 A C 2.617 180.167 177.584 -0.057 0.000 1.190 727 A CA 2.494 54.572 52.037 0.068 0.000 0.617 727 A CB -0.998 18.038 19.000 0.060 0.000 0.827 727 A HN 0.452 nan 8.150 nan 0.000 0.443 728 R N -0.265 120.210 120.500 -0.041 0.000 2.190 728 R HA -0.151 4.188 4.340 -0.001 0.000 0.255 728 R C 1.671 177.897 176.300 -0.124 0.000 1.143 728 R CA 2.814 58.870 56.100 -0.074 0.000 0.965 728 R CB -2.164 28.116 30.300 -0.032 0.000 0.889 728 R HN 1.238 nan 8.270 nan 0.000 0.448 729 T N -3.594 110.892 114.554 -0.114 0.000 2.916 729 T HA 0.484 4.833 4.350 -0.001 0.000 0.292 729 T C -0.115 174.441 174.700 -0.239 0.000 1.064 729 T CA 0.125 62.142 62.100 -0.139 0.000 1.011 729 T CB 1.977 70.814 68.868 -0.053 0.000 1.152 729 T HN 0.679 nan 8.240 nan 0.000 0.510 730 S N 1.823 117.376 115.700 -0.245 0.000 3.489 730 S HA 0.499 4.968 4.470 -0.001 0.000 0.227 730 S C 0.460 175.057 174.600 -0.006 0.000 1.360 730 S CA -0.692 57.343 58.200 -0.275 0.000 0.934 730 S CB -1.041 62.073 63.200 -0.143 0.000 1.410 730 S HN 0.971 nan 8.310 nan 0.000 0.483 731 S N 2.001 117.742 115.700 0.068 0.000 2.686 731 S HA 0.742 5.212 4.470 -0.001 0.000 0.270 731 S C 1.480 176.169 174.600 0.148 0.000 1.194 731 S CA -0.487 57.773 58.200 0.100 0.000 0.990 731 S CB 0.552 63.806 63.200 0.089 0.000 1.029 731 S HN 0.743 nan 8.310 nan 0.000 0.560 732 A N 0.399 123.287 122.820 0.114 0.000 1.933 732 A HA 0.074 4.393 4.320 -0.001 0.000 0.218 732 A C 2.339 179.991 177.584 0.115 0.000 1.175 732 A CA 1.906 54.010 52.037 0.112 0.000 0.628 732 A CB -1.999 17.043 19.000 0.070 0.000 0.814 732 A HN 1.118 nan 8.150 nan 0.000 0.444 733 E N -1.230 119.031 120.200 0.103 0.000 2.118 733 E HA -0.284 4.065 4.350 -0.001 0.000 0.195 733 E C 1.922 178.590 176.600 0.113 0.000 0.992 733 E CA 1.586 58.040 56.400 0.090 0.000 0.804 733 E CB -1.074 28.672 29.700 0.075 0.000 0.741 733 E HN 0.895 nan 8.360 nan 0.000 0.458 734 Y N 1.512 121.831 120.300 0.032 0.000 2.163 734 Y HA -0.124 4.425 4.550 -0.001 0.000 0.288 734 Y C 2.296 178.233 175.900 0.061 0.000 1.136 734 Y CA 2.030 60.146 58.100 0.025 0.000 1.147 734 Y CB 0.175 38.628 38.460 -0.012 0.000 0.987 734 Y HN 0.229 nan 8.280 nan 0.000 0.509 735 N N -0.397 118.488 118.700 0.307 0.000 2.300 735 N HA -0.129 4.611 4.740 -0.001 0.000 0.179 735 N C 1.815 177.400 175.510 0.125 0.000 1.016 735 N CA 1.349 54.551 53.050 0.254 0.000 0.876 735 N CB 0.006 38.658 38.487 0.275 0.000 0.979 735 N HN 0.257 nan 8.380 nan 0.000 0.432 736 V N 2.039 122.012 119.914 0.098 0.000 2.307 736 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 736 V C 2.216 178.334 176.094 0.040 0.000 1.045 736 V CA 1.557 63.899 62.300 0.070 0.000 1.024 736 V CB -0.733 31.125 31.823 0.060 0.000 0.651 736 V HN 0.319 nan 8.190 nan 0.000 0.449 737 N N 1.315 120.016 118.700 0.002 0.000 2.094 737 N HA -0.268 4.472 4.740 -0.001 0.000 0.191 737 N C 1.825 177.324 175.510 -0.019 0.000 1.023 737 N CA 1.996 55.029 53.050 -0.029 0.000 0.857 737 N CB -0.487 37.940 38.487 -0.100 0.000 1.013 737 N HN 0.542 nan 8.380 nan 0.000 0.426 738 N N 0.470 119.136 118.700 -0.057 0.000 2.036 738 N HA -0.206 4.534 4.740 -0.001 0.000 0.195 738 N C 1.780 177.388 175.510 0.164 0.000 1.037 738 N CA 1.562 54.634 53.050 0.038 0.000 0.855 738 N CB -0.583 37.937 38.487 0.055 0.000 1.033 738 N HN 0.387 nan 8.380 nan 0.000 0.423 739 L N 0.993 122.259 121.223 0.071 0.000 2.079 739 L HA -0.051 4.288 4.340 -0.001 0.000 0.210 739 L C 2.376 179.206 176.870 -0.067 0.000 1.081 739 L CA 1.306 56.112 54.840 -0.056 0.000 0.752 739 L CB -0.802 41.269 42.059 0.020 0.000 0.896 739 L HN 0.057 nan 8.230 nan 0.000 0.433 740 V N -1.141 118.807 119.914 0.056 0.000 2.379 740 V HA -0.023 4.097 4.120 -0.001 0.000 0.243 740 V C 1.390 177.580 176.094 0.160 0.000 1.035 740 V CA 0.955 63.310 62.300 0.091 0.000 1.035 740 V CB -0.097 31.776 31.823 0.082 0.000 0.673 740 V HN 0.442 nan 8.190 nan 0.000 0.457 741 S N 1.768 117.568 115.700 0.168 0.000 2.593 741 S HA 0.253 4.722 4.470 -0.001 0.000 0.269 741 S C -2.277 172.476 174.600 0.256 0.000 1.334 741 S CA -0.702 57.601 58.200 0.172 0.000 1.015 741 S CB 0.608 63.862 63.200 0.091 0.000 0.912 741 S HN 0.341 nan 8.310 nan 0.000 0.541 742 P HA 0.208 nan 4.420 nan 0.000 0.276 742 P C -0.999 176.309 177.300 0.014 0.000 1.252 742 P CA -0.510 62.692 63.100 0.171 0.000 0.802 742 P CB 0.364 32.251 31.700 0.312 0.000 1.035 743 V N 2.773 122.621 119.914 -0.109 0.000 2.353 743 V HA 0.116 4.235 4.120 -0.001 0.000 0.264 743 V C 0.828 176.931 176.094 0.014 0.000 1.049 743 V CA -0.173 62.025 62.300 -0.170 0.000 0.896 743 V CB -0.276 31.250 31.823 -0.495 0.000 1.025 743 V HN 0.319 nan 8.190 nan 0.000 0.475 744 L N 5.236 126.480 121.223 0.036 0.000 2.423 744 L HA 0.255 4.594 4.340 -0.001 0.000 0.249 744 L C 0.984 177.932 176.870 0.131 0.000 1.276 744 L CA 0.056 54.914 54.840 0.030 0.000 1.199 744 L CB -0.542 41.499 42.059 -0.031 0.000 1.407 744 L HN 0.575 nan 8.230 nan 0.000 0.410 745 F N 1.022 120.993 119.950 0.036 0.000 2.123 745 F HA -0.134 4.392 4.527 -0.001 0.000 0.289 745 F C 2.569 178.397 175.800 0.047 0.000 1.099 745 F CA 1.361 59.420 58.000 0.098 0.000 1.234 745 F CB 0.071 39.187 39.000 0.193 0.000 1.034 745 F HN 0.430 nan 8.300 nan 0.000 0.479 746 Q N 0.990 120.835 119.800 0.075 0.000 2.133 746 Q HA -0.289 4.051 4.340 -0.001 0.000 0.208 746 Q C 1.801 177.709 176.000 -0.153 0.000 0.991 746 Q CA 2.463 58.190 55.803 -0.127 0.000 0.867 746 Q CB -0.375 28.113 28.738 -0.418 0.000 0.911 746 Q HN 0.552 nan 8.270 nan 0.000 0.417 747 E N 0.325 120.444 120.200 -0.135 0.000 2.153 747 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 747 E C 1.866 178.433 176.600 -0.055 0.000 0.988 747 E CA 1.416 57.739 56.400 -0.127 0.000 0.811 747 E CB -0.295 29.318 29.700 -0.146 0.000 0.746 747 E HN 0.514 nan 8.360 nan 0.000 0.466 748 A N 0.636 123.454 122.820 -0.003 0.000 1.897 748 A HA -0.095 4.225 4.320 -0.001 0.000 0.215 748 A C 2.164 179.760 177.584 0.020 0.000 1.181 748 A CA 0.803 52.921 52.037 0.135 0.000 0.620 748 A CB -0.645 18.433 19.000 0.131 0.000 0.821 748 A HN 0.214 nan 8.150 nan 0.000 0.443 749 L N -2.129 118.974 121.223 -0.200 0.000 2.129 749 L HA -0.251 4.089 4.340 -0.001 0.000 0.212 749 L C 2.415 179.198 176.870 -0.145 0.000 1.087 749 L CA 1.665 56.367 54.840 -0.230 0.000 0.757 749 L CB -0.343 41.569 42.059 -0.245 0.000 0.896 749 L HN 0.778 nan 8.230 nan 0.000 0.434 750 W N 0.267 121.401 121.300 -0.277 0.000 2.341 750 W HA -0.266 4.393 4.660 -0.001 0.000 0.283 750 W C 2.226 178.564 176.519 -0.301 0.000 1.215 750 W CA 2.055 59.216 57.345 -0.306 0.000 1.211 750 W CB -0.200 29.036 29.460 -0.373 0.000 1.131 750 W HN 0.278 nan 8.180 nan 0.000 0.552 751 H N -1.852 117.247 119.070 0.049 0.000 2.544 751 H HA 0.080 4.635 4.556 -0.001 0.000 0.269 751 H C 0.574 175.734 175.328 -0.279 0.000 0.970 751 H CA 0.279 56.311 56.048 -0.027 0.000 1.219 751 H CB -0.104 29.807 29.762 0.248 0.000 1.421 751 H HN -0.290 nan 8.280 nan 0.000 0.555 752 V N 4.898 124.543 119.914 -0.449 0.000 2.529 752 V HA 0.005 4.124 4.120 -0.001 0.000 0.292 752 V C -1.530 174.230 176.094 -0.556 0.000 1.028 752 V CA -1.201 60.541 62.300 -0.929 0.000 1.074 752 V CB 0.720 31.921 31.823 -1.036 0.000 0.958 752 V HN 0.212 nan 8.190 nan 0.000 0.481 753 P HA 0.173 nan 4.420 nan 0.000 0.286 753 P C 0.737 177.893 177.300 -0.241 0.000 1.293 753 P CA -0.280 62.674 63.100 -0.244 0.000 0.770 753 P CB 1.097 32.747 31.700 -0.083 0.000 1.206 754 E N -0.441 119.660 120.200 -0.166 0.000 2.072 754 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 754 E C 1.050 177.442 176.600 -0.346 0.000 0.985 754 E CA 1.505 57.756 56.400 -0.250 0.000 0.801 754 E CB -0.312 29.256 29.700 -0.220 0.000 0.750 754 E HN 0.516 nan 8.360 nan 0.000 0.452 755 H N -0.603 118.411 119.070 -0.093 0.000 2.524 755 H HA 0.437 4.992 4.556 -0.001 0.000 0.297 755 H C -0.149 175.147 175.328 -0.053 0.000 1.115 755 H CA -0.201 55.807 56.048 -0.067 0.000 1.027 755 H CB 0.150 29.883 29.762 -0.049 0.000 1.591 755 H HN -0.030 nan 8.280 nan 0.000 0.543 756 A N 1.300 124.100 122.820 -0.033 0.000 2.425 756 A HA 0.325 4.644 4.320 -0.001 0.000 0.249 756 A C 0.468 178.066 177.584 0.023 0.000 1.084 756 A CA -0.289 51.741 52.037 -0.013 0.000 0.781 756 A CB 0.578 19.445 19.000 -0.220 0.000 1.019 756 A HN 0.182 nan 8.150 nan 0.000 0.490 757 V N 2.935 122.908 119.914 0.097 0.000 2.439 757 V HA 0.407 4.527 4.120 -0.001 0.000 0.282 757 V C -0.158 176.031 176.094 0.159 0.000 1.039 757 V CA -0.273 62.083 62.300 0.092 0.000 0.913 757 V CB 1.276 33.149 31.823 0.083 0.000 0.983 757 V HN 0.615 nan 8.190 nan 0.000 0.460 758 V N 6.776 126.762 119.914 0.120 0.000 2.483 758 V HA 0.483 4.602 4.120 -0.001 0.000 0.297 758 V C -0.493 175.677 176.094 0.126 0.000 1.027 758 V CA -0.431 61.972 62.300 0.172 0.000 0.855 758 V CB 1.913 33.803 31.823 0.113 0.000 0.995 758 V HN 0.667 nan 8.190 nan 0.000 0.424 759 L N 4.491 125.809 121.223 0.159 0.000 2.287 759 L HA 0.556 4.895 4.340 -0.001 0.000 0.287 759 L C 0.228 177.127 176.870 0.048 0.000 1.022 759 L CA -0.340 54.532 54.840 0.054 0.000 0.814 759 L CB 1.687 43.730 42.059 -0.026 0.000 1.217 759 L HN 0.614 nan 8.230 nan 0.000 0.420 760 E N 3.921 124.140 120.200 0.032 0.000 2.129 760 E HA 0.265 4.614 4.350 -0.001 0.000 0.283 760 E C -0.793 175.812 176.600 0.007 0.000 1.080 760 E CA -0.510 55.910 56.400 0.033 0.000 0.867 760 E CB 0.643 30.352 29.700 0.015 0.000 1.056 760 E HN 0.441 nan 8.360 nan 0.000 0.404 761 I N 4.604 125.170 120.570 -0.006 0.000 2.281 761 I HA 0.379 4.548 4.170 -0.001 0.000 0.293 761 I C -0.183 175.936 176.117 0.004 0.000 1.085 761 I CA 0.208 61.492 61.300 -0.027 0.000 1.257 761 I CB 0.936 38.883 38.000 -0.089 0.000 1.430 761 I HN 0.503 nan 8.210 nan 0.000 0.489 762 A N 6.583 129.416 122.820 0.021 0.000 2.590 762 A HA 0.565 4.884 4.320 -0.001 0.000 0.296 762 A C -2.489 175.141 177.584 0.077 0.000 1.050 762 A CA -0.953 51.103 52.037 0.031 0.000 0.697 762 A CB 0.869 19.871 19.000 0.004 0.000 1.277 762 A HN 0.345 nan 8.150 nan 0.000 0.411 763 P HA -0.055 nan 4.420 nan 0.000 0.223 763 P C 0.138 177.693 177.300 0.425 0.000 1.144 763 P CA 1.882 65.112 63.100 0.216 0.000 0.783 763 P CB -0.015 31.747 31.700 0.103 0.000 0.771 764 H N -1.459 117.709 119.070 0.162 0.000 2.930 764 H HA 0.640 5.195 4.556 -0.001 0.000 0.371 764 H C -0.992 174.342 175.328 0.011 0.000 1.169 764 H CA -1.120 54.960 56.048 0.052 0.000 1.157 764 H CB 1.124 30.900 29.762 0.024 0.000 1.789 764 H HN -0.224 nan 8.280 nan 0.000 0.547 765 A N 4.974 127.342 122.820 -0.753 0.000 3.168 765 A HA 0.179 4.498 4.320 -0.001 0.000 0.260 765 A C 1.190 178.380 177.584 -0.658 0.000 1.598 765 A CA -0.321 51.416 52.037 -0.499 0.000 1.285 765 A CB -1.086 17.791 19.000 -0.205 0.000 1.149 765 A HN 0.716 nan 8.150 nan 0.000 0.630 766 L N 0.914 121.769 121.223 -0.614 0.000 2.012 766 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 766 L C 1.981 178.739 176.870 -0.186 0.000 1.073 766 L CA 1.944 56.617 54.840 -0.278 0.000 0.748 766 L CB -0.257 41.745 42.059 -0.095 0.000 0.891 766 L HN 0.627 nan 8.230 nan 0.000 0.431 767 L N -0.670 120.430 121.223 -0.206 0.000 2.622 767 L HA -0.090 4.250 4.340 -0.001 0.000 0.233 767 L C 2.348 179.165 176.870 -0.088 0.000 1.156 767 L CA -0.053 54.679 54.840 -0.179 0.000 0.866 767 L CB -0.593 41.329 42.059 -0.228 0.000 0.980 767 L HN 0.380 nan 8.230 nan 0.000 0.448 768 Q N 0.430 120.180 119.800 -0.083 0.000 2.061 768 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 768 Q C 2.494 178.482 176.000 -0.019 0.000 0.984 768 Q CA 1.908 57.690 55.803 -0.036 0.000 0.846 768 Q CB -0.314 28.404 28.738 -0.033 0.000 0.902 768 Q HN 0.582 nan 8.270 nan 0.000 0.421 769 A N 0.514 123.320 122.820 -0.024 0.000 1.859 769 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 769 A C 2.449 180.025 177.584 -0.013 0.000 1.198 769 A CA 2.126 54.154 52.037 -0.016 0.000 0.629 769 A CB -0.949 18.044 19.000 -0.010 0.000 0.830 769 A HN 0.231 nan 8.150 nan 0.000 0.446 770 V N -0.054 119.853 119.914 -0.012 0.000 2.407 770 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 770 V C 2.554 178.684 176.094 0.061 0.000 1.055 770 V CA 1.812 64.122 62.300 0.016 0.000 1.049 770 V CB -0.776 31.047 31.823 -0.000 0.000 0.662 770 V HN 0.538 nan 8.190 nan 0.000 0.455 771 L N -0.496 120.767 121.223 0.065 0.000 2.017 771 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 771 L C 2.668 179.558 176.870 0.034 0.000 1.073 771 L CA 1.825 56.722 54.840 0.095 0.000 0.745 771 L CB -0.511 41.601 42.059 0.089 0.000 0.894 771 L HN 0.280 nan 8.230 nan 0.000 0.432 772 K N -0.620 119.786 120.400 0.010 0.000 2.063 772 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 772 K C 2.277 178.866 176.600 -0.019 0.000 1.048 772 K CA 1.193 57.473 56.287 -0.012 0.000 0.928 772 K CB -0.164 32.328 32.500 -0.014 0.000 0.713 772 K HN 0.198 nan 8.250 nan 0.000 0.442 773 R N -0.057 120.435 120.500 -0.013 0.000 2.081 773 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 773 R C 1.984 178.276 176.300 -0.014 0.000 1.131 773 R CA 1.555 57.644 56.100 -0.019 0.000 0.960 773 R CB -0.298 29.991 30.300 -0.019 0.000 0.856 773 R HN 0.264 nan 8.270 nan 0.000 0.436 774 G N -0.046 108.757 108.800 0.004 0.000 3.383 774 G HA2 0.275 4.234 3.960 -0.001 0.000 0.251 774 G HA3 0.275 4.234 3.960 -0.001 0.000 0.251 774 G C 0.124 174.999 174.900 -0.041 0.000 1.203 774 G CA -0.134 44.965 45.100 -0.001 0.000 0.852 774 G HN 0.013 nan 8.290 nan 0.000 0.531 775 L N -1.376 119.814 121.223 -0.056 0.000 2.630 775 L HA 0.541 4.880 4.340 -0.001 0.000 0.258 775 L C -1.127 175.685 176.870 -0.095 0.000 1.072 775 L CA -1.356 53.427 54.840 -0.096 0.000 0.885 775 L CB 2.187 44.189 42.059 -0.094 0.000 1.502 775 L HN -0.128 nan 8.230 nan 0.000 0.406 776 K N 0.113 120.437 120.400 -0.126 0.000 2.238 776 K HA 0.500 4.819 4.320 -0.001 0.000 0.239 776 K C -2.136 174.392 176.600 -0.120 0.000 0.987 776 K CA -1.592 54.618 56.287 -0.127 0.000 0.857 776 K CB 0.608 33.008 32.500 -0.168 0.000 1.154 776 K HN 0.054 nan 8.250 nan 0.000 0.439 777 P HA -0.233 nan 4.420 nan 0.000 0.216 777 P C 0.676 177.915 177.300 -0.102 0.000 1.150 777 P CA 1.415 64.464 63.100 -0.085 0.000 0.843 777 P CB 0.086 31.744 31.700 -0.070 0.000 0.787 778 S N -2.395 113.207 115.700 -0.164 0.000 2.474 778 S HA -0.078 4.391 4.470 -0.001 0.000 0.235 778 S C 0.945 175.427 174.600 -0.198 0.000 0.997 778 S CA 0.268 58.330 58.200 -0.230 0.000 0.949 778 S CB -1.535 61.346 63.200 -0.532 0.000 0.766 778 S HN 0.067 nan 8.310 nan 0.000 0.517 779 C N 2.383 121.582 119.300 -0.168 0.000 2.536 779 C HA 0.585 5.044 4.460 -0.001 0.000 0.396 779 C C 0.839 175.789 174.990 -0.068 0.000 1.279 779 C CA -0.494 58.452 59.018 -0.119 0.000 2.148 779 C CB 0.298 27.958 27.740 -0.134 0.000 2.584 779 C HN 0.401 nan 8.230 nan 0.000 0.579 780 T N 3.983 118.515 114.554 -0.037 0.000 2.794 780 T HA 0.562 4.911 4.350 -0.001 0.000 0.280 780 T C -0.397 174.297 174.700 -0.009 0.000 0.987 780 T CA -0.031 62.057 62.100 -0.020 0.000 0.993 780 T CB 0.383 69.246 68.868 -0.008 0.000 0.939 780 T HN 0.431 nan 8.240 nan 0.000 0.449 781 I N 4.537 125.100 120.570 -0.012 0.000 2.410 781 I HA 0.482 4.651 4.170 -0.001 0.000 0.286 781 I C -0.630 175.479 176.117 -0.014 0.000 1.009 781 I CA -0.680 60.619 61.300 -0.001 0.000 1.111 781 I CB 1.550 39.550 38.000 0.000 0.000 1.262 781 I HN 0.441 nan 8.210 nan 0.000 0.443 782 I N 8.432 128.991 120.570 -0.017 0.000 2.410 782 I HA 0.368 4.537 4.170 -0.001 0.000 0.286 782 I C -2.383 173.710 176.117 -0.039 0.000 1.009 782 I CA -1.913 59.351 61.300 -0.061 0.000 1.111 782 I CB 2.263 40.205 38.000 -0.098 0.000 1.262 782 I HN 0.252 nan 8.210 nan 0.000 0.443 783 P HA 0.272 nan 4.420 nan 0.000 0.281 783 P C 0.073 177.438 177.300 0.108 0.000 1.249 783 P CA -0.387 62.760 63.100 0.079 0.000 0.810 783 P CB 1.971 33.788 31.700 0.197 0.000 1.008 784 L N 0.460 121.805 121.223 0.202 0.000 2.515 784 L HA 0.313 4.652 4.340 -0.001 0.000 0.223 784 L C 1.087 178.260 176.870 0.505 0.000 1.079 784 L CA 0.799 55.810 54.840 0.286 0.000 0.857 784 L CB -0.022 42.186 42.059 0.248 0.000 1.050 784 L HN 0.358 nan 8.230 nan 0.000 0.476 785 M N -0.766 119.048 119.600 0.357 0.000 2.470 785 M HA 0.254 4.734 4.480 -0.001 0.000 0.285 785 M C -1.139 174.996 176.300 -0.275 0.000 1.213 785 M CA -0.355 54.979 55.300 0.057 0.000 0.901 785 M CB 3.273 35.951 32.600 0.130 0.000 1.718 785 M HN -0.376 nan 8.290 nan 0.000 0.469 786 K N 1.069 121.071 120.400 -0.664 0.000 2.324 786 K HA 0.704 5.023 4.320 -0.001 0.000 0.253 786 K C -0.496 175.808 176.600 -0.494 0.000 0.932 786 K CA -0.579 55.405 56.287 -0.504 0.000 0.799 786 K CB 1.926 33.945 32.500 -0.802 0.000 1.154 786 K HN 0.765 nan 8.250 nan 0.000 0.425 787 K N 1.983 122.058 120.400 -0.541 0.000 2.453 787 K HA 0.094 4.413 4.320 -0.001 0.000 0.280 787 K C 0.162 176.023 176.600 -1.231 0.000 1.045 787 K CA 1.028 56.426 56.287 -1.482 0.000 1.059 787 K CB -0.833 30.897 32.500 -1.283 0.000 0.901 787 K HN 0.870 nan 8.250 nan 0.000 0.475 788 D N -0.362 118.965 120.400 -1.788 0.000 3.041 788 D HA -0.158 4.482 4.640 -0.001 0.000 0.220 788 D C 0.129 176.197 176.300 -0.387 0.000 1.157 788 D CA 1.360 54.896 54.000 -0.774 0.000 0.876 788 D CB -2.208 38.344 40.800 -0.414 0.000 1.107 788 D HN 0.925 nan 8.370 nan 0.000 0.422 789 H N -0.067 118.714 119.070 -0.482 0.000 2.897 789 H HA 0.230 4.785 4.556 -0.001 0.000 0.347 789 H C 1.979 177.248 175.328 -0.099 0.000 1.068 789 H CA 1.622 57.513 56.048 -0.261 0.000 1.426 789 H CB 0.796 30.370 29.762 -0.312 0.000 1.410 789 H HN 0.297 nan 8.280 nan 0.000 0.597 790 R N 3.604 123.818 120.500 -0.477 0.000 2.134 790 R HA -0.203 4.136 4.340 -0.001 0.000 0.248 790 R C 0.570 176.858 176.300 -0.020 0.000 1.143 790 R CA 2.238 58.197 56.100 -0.234 0.000 0.957 790 R CB -0.569 29.564 30.300 -0.278 0.000 0.867 790 R HN 0.803 nan 8.270 nan 0.000 0.441 791 D N -2.052 118.428 120.400 0.133 0.000 2.318 791 D HA 0.183 4.822 4.640 -0.001 0.000 0.233 791 D C -0.535 176.022 176.300 0.428 0.000 1.348 791 D CA -0.547 53.613 54.000 0.266 0.000 0.983 791 D CB 0.131 41.040 40.800 0.182 0.000 1.416 791 D HN 0.188 nan 8.370 nan 0.000 0.558 792 N N 2.294 121.184 118.700 0.318 0.000 2.364 792 N HA -0.117 4.622 4.740 -0.001 0.000 0.183 792 N C 1.654 177.303 175.510 0.232 0.000 1.022 792 N CA 0.331 53.513 53.050 0.221 0.000 0.883 792 N CB 0.326 38.903 38.487 0.150 0.000 0.965 792 N HN 0.423 nan 8.380 nan 0.000 0.438 793 L N 1.979 123.313 121.223 0.184 0.000 1.994 793 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 793 L C 2.321 179.350 176.870 0.264 0.000 1.071 793 L CA 1.757 56.705 54.840 0.179 0.000 0.745 793 L CB -0.862 41.280 42.059 0.139 0.000 0.892 793 L HN 0.122 nan 8.230 nan 0.000 0.431 794 E N -1.248 119.108 120.200 0.260 0.000 2.086 794 E HA -0.341 4.008 4.350 -0.001 0.000 0.200 794 E C 2.201 178.949 176.600 0.247 0.000 1.012 794 E CA 2.040 58.593 56.400 0.254 0.000 0.812 794 E CB -0.456 29.410 29.700 0.277 0.000 0.743 794 E HN 0.508 nan 8.360 nan 0.000 0.453 795 F N -0.040 119.959 119.950 0.082 0.000 2.102 795 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 795 F C 2.003 177.802 175.800 -0.002 0.000 1.105 795 F CA 1.796 59.756 58.000 -0.067 0.000 1.239 795 F CB -0.426 38.335 39.000 -0.399 0.000 0.991 795 F HN 0.143 nan 8.300 nan 0.000 0.474 796 F N 0.798 120.807 119.950 0.097 0.000 2.095 796 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 796 F C 1.964 177.708 175.800 -0.094 0.000 1.104 796 F CA 1.834 59.819 58.000 -0.025 0.000 1.232 796 F CB -0.670 38.316 39.000 -0.025 0.000 0.987 796 F HN -0.058 nan 8.300 nan 0.000 0.475 797 L N 0.089 121.358 121.223 0.076 0.000 2.012 797 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 797 L C 2.865 179.615 176.870 -0.200 0.000 1.073 797 L CA 1.334 56.154 54.840 -0.033 0.000 0.748 797 L CB -1.450 40.710 42.059 0.167 0.000 0.891 797 L HN 0.296 nan 8.230 nan 0.000 0.431 798 A N 0.480 123.219 122.820 -0.135 0.000 1.927 798 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 798 A C 2.389 179.685 177.584 -0.481 0.000 1.185 798 A CA 2.068 53.994 52.037 -0.184 0.000 0.639 798 A CB -1.340 17.602 19.000 -0.097 0.000 0.820 798 A HN 0.493 nan 8.150 nan 0.000 0.451 799 G N -0.260 108.232 108.800 -0.513 0.000 2.418 799 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.217 799 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.217 799 G C 1.323 175.912 174.900 -0.518 0.000 1.158 799 G CA 1.117 45.905 45.100 -0.520 0.000 0.771 799 G HN 0.369 nan 8.290 nan 0.000 0.545 800 I N 2.070 122.284 120.570 -0.593 0.000 2.315 800 I HA -0.034 4.135 4.170 -0.001 0.000 0.248 800 I C 3.005 178.861 176.117 -0.435 0.000 1.117 800 I CA 0.808 61.821 61.300 -0.477 0.000 1.404 800 I CB -1.504 36.221 38.000 -0.457 0.000 1.071 800 I HN 0.201 nan 8.210 nan 0.000 0.419 801 G N 0.626 109.016 108.800 -0.682 0.000 2.440 801 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.218 801 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.218 801 G C 1.937 176.336 174.900 -0.834 0.000 1.154 801 G CA 0.465 44.892 45.100 -1.120 0.000 0.767 801 G HN 0.313 nan 8.290 nan 0.000 0.552 802 R N -0.369 119.720 120.500 -0.686 0.000 2.115 802 R HA 0.150 4.490 4.340 -0.001 0.000 0.230 802 R C 2.618 178.829 176.300 -0.149 0.000 1.111 802 R CA 0.494 56.428 56.100 -0.277 0.000 0.976 802 R CB -0.386 29.794 30.300 -0.200 0.000 0.870 802 R HN 0.321 nan 8.270 nan 0.000 0.445 803 L N -0.380 120.743 121.223 -0.167 0.000 2.013 803 L HA -0.286 4.053 4.340 -0.001 0.000 0.212 803 L C 2.509 179.371 176.870 -0.014 0.000 1.073 803 L CA 1.702 56.496 54.840 -0.076 0.000 0.753 803 L CB -0.614 41.399 42.059 -0.078 0.000 0.890 803 L HN 0.301 nan 8.230 nan 0.000 0.432 804 H N 0.531 119.533 119.070 -0.113 0.000 2.267 804 H HA -0.172 4.383 4.556 -0.001 0.000 0.297 804 H C 2.141 177.458 175.328 -0.018 0.000 1.080 804 H CA 1.760 57.776 56.048 -0.053 0.000 1.278 804 H CB -0.257 29.481 29.762 -0.040 0.000 1.365 804 H HN 0.152 nan 8.280 nan 0.000 0.489 805 L N 0.207 121.432 121.223 0.003 0.000 2.349 805 L HA -0.115 4.224 4.340 -0.001 0.000 0.220 805 L C 1.721 178.549 176.870 -0.070 0.000 1.130 805 L CA 1.426 56.249 54.840 -0.029 0.000 0.791 805 L CB -0.552 41.561 42.059 0.091 0.000 0.918 805 L HN 0.416 nan 8.230 nan 0.000 0.444 806 S N -1.583 114.080 115.700 -0.063 0.000 2.575 806 S HA 0.354 4.824 4.470 -0.001 0.000 0.237 806 S C 1.353 175.917 174.600 -0.060 0.000 0.975 806 S CA 0.173 58.343 58.200 -0.050 0.000 0.960 806 S CB 0.816 64.001 63.200 -0.025 0.000 0.822 806 S HN 0.502 nan 8.310 nan 0.000 0.472 807 G N 1.369 110.108 108.800 -0.101 0.000 2.205 807 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.261 807 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.261 807 G C 0.044 174.917 174.900 -0.045 0.000 0.980 807 G CA 0.138 45.184 45.100 -0.090 0.000 0.632 807 G HN 0.519 nan 8.290 nan 0.000 0.533 808 I N 1.736 122.295 120.570 -0.019 0.000 2.529 808 I HA 0.250 4.419 4.170 -0.001 0.000 0.284 808 I C 0.157 176.297 176.117 0.039 0.000 1.082 808 I CA -0.662 60.644 61.300 0.011 0.000 1.406 808 I CB 1.175 39.187 38.000 0.020 0.000 1.405 808 I HN 0.161 nan 8.210 nan 0.000 0.548 809 D N 6.489 126.914 120.400 0.041 0.000 2.365 809 D HA 0.474 5.113 4.640 -0.001 0.000 0.237 809 D C -0.586 175.743 176.300 0.049 0.000 1.190 809 D CA -0.189 53.849 54.000 0.063 0.000 0.867 809 D CB 0.583 41.407 40.800 0.041 0.000 1.050 809 D HN 0.597 nan 8.370 nan 0.000 0.491 810 A N 4.305 127.156 122.820 0.051 0.000 2.569 810 A HA 0.269 4.588 4.320 -0.001 0.000 0.282 810 A C -0.520 177.064 177.584 0.001 0.000 1.165 810 A CA -0.947 51.102 52.037 0.019 0.000 0.747 810 A CB 0.531 19.528 19.000 -0.004 0.000 1.215 810 A HN 0.472 nan 8.150 nan 0.000 0.431 811 N N 4.295 123.003 118.700 0.014 0.000 2.402 811 N HA 0.220 4.959 4.740 -0.001 0.000 0.252 811 N C -1.545 173.993 175.510 0.046 0.000 1.118 811 N CA -1.960 51.097 53.050 0.012 0.000 0.945 811 N CB 1.364 39.863 38.487 0.020 0.000 1.147 811 N HN 0.307 nan 8.380 nan 0.000 0.495 812 P HA -0.089 nan 4.420 nan 0.000 0.222 812 P C 0.661 178.121 177.300 0.266 0.000 1.147 812 P CA 0.786 63.984 63.100 0.162 0.000 0.790 812 P CB 0.440 32.250 31.700 0.184 0.000 0.780 813 N N 1.049 119.856 118.700 0.178 0.000 2.091 813 N HA -0.200 4.539 4.740 -0.001 0.000 0.193 813 N C 1.874 177.514 175.510 0.217 0.000 1.021 813 N CA 1.859 55.028 53.050 0.197 0.000 0.862 813 N CB -1.152 37.392 38.487 0.094 0.000 1.018 813 N HN 0.150 nan 8.380 nan 0.000 0.429 814 A N 0.906 123.807 122.820 0.134 0.000 1.986 814 A HA -0.111 4.208 4.320 -0.001 0.000 0.220 814 A C 2.255 179.869 177.584 0.051 0.000 1.171 814 A CA 1.107 53.195 52.037 0.085 0.000 0.640 814 A CB -0.713 18.323 19.000 0.059 0.000 0.811 814 A HN 0.295 nan 8.150 nan 0.000 0.451 815 L N -2.154 119.077 121.223 0.015 0.000 2.478 815 L HA 0.112 4.451 4.340 -0.001 0.000 0.223 815 L C 0.061 176.634 176.870 -0.496 0.000 1.140 815 L CA 0.013 54.691 54.840 -0.271 0.000 0.842 815 L CB -0.185 41.591 42.059 -0.471 0.000 0.953 815 L HN 0.306 nan 8.230 nan 0.000 0.452 816 F N -1.310 118.672 119.950 0.053 0.000 2.575 816 F HA 0.514 5.040 4.527 -0.002 0.000 0.330 816 F C -1.973 173.851 175.800 0.041 0.000 1.056 816 F CA -2.967 55.062 58.000 0.048 0.000 0.964 816 F CB -0.172 38.857 39.000 0.049 0.000 1.258 816 F HN -0.376 nan 8.300 nan 0.000 0.484 817 P HA 0.111 nan 4.420 nan 0.000 0.268 817 P C -2.423 174.955 177.300 0.129 0.000 1.208 817 P CA -0.620 62.564 63.100 0.140 0.000 0.777 817 P CB -0.284 31.488 31.700 0.120 0.000 0.875 818 P HA 0.111 nan 4.420 nan 0.000 0.274 818 P C -0.443 176.893 177.300 0.060 0.000 1.256 818 P CA -0.083 63.060 63.100 0.072 0.000 0.795 818 P CB 0.699 32.431 31.700 0.054 0.000 1.038 819 V N -2.793 117.151 119.914 0.050 0.000 3.355 819 V HA 0.156 4.275 4.120 -0.001 0.000 0.330 819 V C 0.860 176.976 176.094 0.036 0.000 1.479 819 V CA 0.106 62.432 62.300 0.043 0.000 1.150 819 V CB -0.465 31.384 31.823 0.044 0.000 1.044 819 V HN 0.710 nan 8.190 nan 0.000 0.501 820 E N -0.272 119.947 120.200 0.032 0.000 2.481 820 E HA 0.339 4.688 4.350 -0.001 0.000 0.263 820 E C 0.641 177.257 176.600 0.026 0.000 0.992 820 E CA 0.593 57.009 56.400 0.027 0.000 0.938 820 E CB -0.609 29.105 29.700 0.023 0.000 0.933 820 E HN 1.827 nan 8.360 nan 0.000 0.453 821 F N -0.359 119.605 119.950 0.024 0.000 2.937 821 F HA -0.089 4.438 4.527 -0.001 0.000 0.290 821 F C -0.357 175.458 175.800 0.025 0.000 0.802 821 F CA 0.038 58.051 58.000 0.022 0.000 1.336 821 F CB -2.876 36.136 39.000 0.019 0.000 1.438 821 F HN 1.036 nan 8.300 nan 0.000 0.469 822 P HA 0.000 nan 4.420 nan 0.000 0.216 822 P CA 0.000 63.119 63.100 0.032 0.000 0.800 822 P CB 0.000 31.724 31.700 0.041 0.000 0.726