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 3b8h_1_F DATA FIRST_RESID 399 DATA SEQUENCE AFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPAEE DATA SEQUENCE GGRLETILGW PLAERTVVIP SAIPTDPRNV GGDLDPSSIP DKEQAISALP DATA SEQUENCE DYASQPG 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 399 A HA 0.000 nan 4.320 nan 0.000 0.244 399 A C 0.000 177.320 177.584 -0.439 0.000 1.274 399 A CA 0.000 51.904 52.037 -0.222 0.000 0.836 399 A CB 0.000 18.908 19.000 -0.154 0.000 0.831 400 F N 1.192 121.110 119.950 -0.054 0.000 2.683 400 F HA 0.276 4.804 4.527 0.000 0.000 0.306 400 F C 1.265 177.063 175.800 -0.003 0.000 1.102 400 F CA 0.213 58.162 58.000 -0.084 0.000 1.244 400 F CB 0.667 39.551 39.000 -0.193 0.000 1.029 400 F HN 0.504 nan 8.300 nan 0.000 0.545 401 L N -0.472 120.858 121.223 0.178 0.000 2.529 401 L HA 0.408 4.748 4.340 0.000 0.000 0.223 401 L C 1.455 178.507 176.870 0.303 0.000 1.113 401 L CA 0.477 55.495 54.840 0.296 0.000 0.861 401 L CB -0.550 41.643 42.059 0.223 0.000 1.012 401 L HN 0.322 nan 8.230 nan 0.000 0.461 402 G N 0.305 109.188 108.800 0.140 0.000 2.527 402 G HA2 -0.206 3.754 3.960 0.000 0.000 0.227 402 G HA3 -0.206 3.754 3.960 0.000 0.000 0.227 402 G C -0.927 174.007 174.900 0.057 0.000 1.291 402 G CA -0.572 44.569 45.100 0.069 0.000 0.904 402 G HN 0.125 nan 8.290 nan 0.000 0.577 403 D N 1.328 121.743 120.400 0.024 0.000 2.185 403 D HA 0.665 5.305 4.640 0.000 0.000 0.247 403 D C 0.768 177.081 176.300 0.022 0.000 1.027 403 D CA 1.348 55.359 54.000 0.018 0.000 0.861 403 D CB 1.218 42.016 40.800 -0.003 0.000 1.202 403 D HN 1.725 nan 8.370 nan 0.000 0.453 404 G N 0.260 109.079 108.800 0.032 0.000 2.302 404 G HA2 0.312 4.272 3.960 0.000 0.000 0.276 404 G HA3 0.312 4.272 3.960 0.000 0.000 0.276 404 G C 0.011 174.940 174.900 0.048 0.000 1.316 404 G CA -0.372 44.748 45.100 0.033 0.000 0.988 404 G HN 0.618 nan 8.290 nan 0.000 0.479 405 G N -0.882 107.949 108.800 0.051 0.000 2.653 405 G HA2 0.465 4.425 3.960 0.000 0.000 0.265 405 G HA3 0.465 4.425 3.960 0.000 0.000 0.265 405 G C -0.464 174.477 174.900 0.069 0.000 1.237 405 G CA 0.143 45.271 45.100 0.048 0.000 0.946 405 G HN 0.581 nan 8.290 nan 0.000 0.522 406 D N -0.527 119.898 120.400 0.043 0.000 2.389 406 D HA 0.203 4.843 4.640 0.000 0.000 0.247 406 D C 0.251 176.582 176.300 0.053 0.000 1.128 406 D CA 0.161 54.182 54.000 0.036 0.000 0.884 406 D CB 1.670 42.451 40.800 -0.031 0.000 1.194 406 D HN -0.044 nan 8.370 nan 0.000 0.441 407 V N 2.496 122.481 119.914 0.117 0.000 2.461 407 V HA 0.341 4.461 4.120 0.000 0.000 0.275 407 V C 0.576 176.640 176.094 -0.051 0.000 1.047 407 V CA -0.213 62.133 62.300 0.076 0.000 0.955 407 V CB 1.049 32.935 31.823 0.105 0.000 0.988 407 V HN 0.676 nan 8.190 nan 0.000 0.471 408 S N 4.389 119.963 115.700 -0.210 0.000 2.627 408 S HA 0.820 5.290 4.470 0.000 0.000 0.283 408 S C -1.208 173.155 174.600 -0.395 0.000 1.127 408 S CA -0.754 57.292 58.200 -0.257 0.000 0.863 408 S CB 1.792 64.934 63.200 -0.097 0.000 1.121 408 S HN 0.237 nan 8.310 nan 0.000 0.479 409 F N 1.357 121.363 119.950 0.094 0.000 2.427 409 F HA 0.771 5.298 4.527 0.000 0.000 0.346 409 F C 0.683 176.523 175.800 0.066 0.000 1.120 409 F CA -0.293 57.751 58.000 0.074 0.000 1.033 409 F CB 2.010 41.049 39.000 0.065 0.000 1.126 409 F HN 0.745 nan 8.300 nan 0.000 0.462 410 S N 0.467 116.306 115.700 0.231 0.000 2.546 410 S HA 0.339 4.809 4.470 0.000 0.000 0.274 410 S C 0.818 175.500 174.600 0.137 0.000 1.121 410 S CA -0.065 58.226 58.200 0.152 0.000 0.887 410 S CB 1.341 64.603 63.200 0.103 0.000 1.094 410 S HN 0.796 nan 8.310 nan 0.000 0.474 411 T N 1.885 116.503 114.554 0.106 0.000 2.849 411 T HA -0.102 4.248 4.350 0.000 0.000 0.270 411 T C 1.428 176.177 174.700 0.082 0.000 1.066 411 T CA 1.070 63.221 62.100 0.086 0.000 1.130 411 T CB -0.404 68.504 68.868 0.066 0.000 0.864 411 T HN 0.677 nan 8.240 nan 0.000 0.481 412 R N 1.307 121.855 120.500 0.080 0.000 2.316 412 R HA 0.398 4.738 4.340 0.000 0.000 0.202 412 R C 1.190 177.543 176.300 0.088 0.000 1.029 412 R CA 0.422 56.566 56.100 0.074 0.000 1.018 412 R CB -0.210 30.128 30.300 0.063 0.000 0.888 412 R HN 0.673 nan 8.270 nan 0.000 0.471 413 G N -0.617 108.249 108.800 0.111 0.000 2.484 413 G HA2 -0.166 3.794 3.960 0.000 0.000 0.685 413 G HA3 -0.166 3.794 3.960 0.000 0.000 0.685 413 G C -0.710 174.277 174.900 0.145 0.000 1.294 413 G CA -1.131 44.049 45.100 0.134 0.000 0.879 413 G HN -0.016 nan 8.290 nan 0.000 0.646 414 T N 3.014 117.676 114.554 0.179 0.000 2.817 414 T HA 0.346 4.696 4.350 0.000 0.000 0.295 414 T C 0.502 175.267 174.700 0.107 0.000 0.958 414 T CA 0.083 62.259 62.100 0.126 0.000 1.157 414 T CB 0.844 69.799 68.868 0.146 0.000 0.898 414 T HN 0.521 nan 8.240 nan 0.000 0.536 415 Q N 3.012 122.832 119.800 0.033 0.000 2.288 415 Q HA 0.168 4.508 4.340 0.000 0.000 0.254 415 Q C 0.643 176.704 176.000 0.102 0.000 0.932 415 Q CA -0.198 55.640 55.803 0.058 0.000 0.902 415 Q CB 0.495 29.247 28.738 0.023 0.000 1.203 415 Q HN 0.634 nan 8.270 nan 0.000 0.415 416 N N 1.247 120.019 118.700 0.121 0.000 2.754 416 N HA -0.202 4.538 4.740 0.000 0.000 0.248 416 N C -1.349 174.318 175.510 0.262 0.000 1.093 416 N CA 0.723 53.857 53.050 0.140 0.000 0.699 416 N CB -0.794 37.761 38.487 0.112 0.000 1.016 416 N HN 0.685 nan 8.380 nan 0.000 0.552 417 W N 1.950 123.257 121.300 0.011 0.000 2.516 417 W HA 0.247 4.907 4.660 0.000 0.000 0.293 417 W C 0.007 176.549 176.519 0.039 0.000 1.006 417 W CA -0.266 57.095 57.345 0.027 0.000 1.483 417 W CB 0.676 30.155 29.460 0.032 0.000 1.316 417 W HN 0.053 nan 8.180 nan 0.000 0.411 418 T N -0.071 114.315 114.554 -0.279 0.000 2.881 418 T HA 0.119 4.469 4.350 0.000 0.000 0.278 418 T C 0.706 175.171 174.700 -0.392 0.000 0.982 418 T CA -0.559 61.401 62.100 -0.232 0.000 0.989 418 T CB 2.197 70.972 68.868 -0.155 0.000 1.058 418 T HN 0.169 nan 8.240 nan 0.000 0.529 419 V N 0.638 120.429 119.914 -0.205 0.000 2.809 419 V HA -0.054 4.066 4.120 0.000 0.000 0.256 419 V C 2.167 178.142 176.094 -0.198 0.000 1.080 419 V CA 1.834 64.029 62.300 -0.175 0.000 1.102 419 V CB -0.982 30.798 31.823 -0.072 0.000 0.705 419 V HN 0.904 nan 8.190 nan 0.000 0.475 420 E N 0.289 120.376 120.200 -0.188 0.000 2.046 420 E HA -0.156 4.194 4.350 0.000 0.000 0.190 420 E C 2.326 178.796 176.600 -0.216 0.000 0.982 420 E CA 1.392 57.698 56.400 -0.157 0.000 0.800 420 E CB -0.420 29.211 29.700 -0.114 0.000 0.756 420 E HN 0.560 nan 8.360 nan 0.000 0.449 421 R N 0.410 120.709 120.500 -0.334 0.000 2.120 421 R HA -0.133 4.207 4.340 0.000 0.000 0.234 421 R C 2.130 178.103 176.300 -0.544 0.000 1.123 421 R CA 0.882 56.724 56.100 -0.430 0.000 0.975 421 R CB -0.246 29.723 30.300 -0.552 0.000 0.866 421 R HN 0.208 nan 8.270 nan 0.000 0.446 422 L N 0.989 121.821 121.223 -0.653 0.000 2.017 422 L HA -0.120 4.220 4.340 0.000 0.000 0.208 422 L C 1.883 178.718 176.870 -0.060 0.000 1.073 422 L CA 1.681 56.314 54.840 -0.345 0.000 0.745 422 L CB -0.378 41.576 42.059 -0.175 0.000 0.894 422 L HN 0.224 nan 8.230 nan 0.000 0.432 423 L N -0.809 120.363 121.223 -0.084 0.000 2.131 423 L HA -0.206 4.134 4.340 0.000 0.000 0.210 423 L C 2.650 179.544 176.870 0.040 0.000 1.092 423 L CA 1.507 56.346 54.840 -0.001 0.000 0.759 423 L CB -0.734 41.304 42.059 -0.035 0.000 0.903 423 L HN 0.522 nan 8.230 nan 0.000 0.435 424 Q N 0.403 120.188 119.800 -0.024 0.000 2.016 424 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 424 Q C 2.358 178.371 176.000 0.021 0.000 0.978 424 Q CA 1.694 57.491 55.803 -0.011 0.000 0.833 424 Q CB -0.020 28.689 28.738 -0.048 0.000 0.895 424 Q HN 0.492 nan 8.270 nan 0.000 0.427 425 A N -0.014 122.828 122.820 0.036 0.000 1.933 425 A HA -0.247 4.073 4.320 0.000 0.000 0.218 425 A C 1.781 179.402 177.584 0.061 0.000 1.175 425 A CA 1.908 54.002 52.037 0.094 0.000 0.628 425 A CB -0.938 18.206 19.000 0.240 0.000 0.814 425 A HN 0.673 nan 8.150 nan 0.000 0.444 426 H N -0.480 118.595 119.070 0.008 0.000 2.326 426 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 426 H C 2.245 177.574 175.328 0.001 0.000 1.081 426 H CA 1.980 58.023 56.048 -0.007 0.000 1.334 426 H CB -0.176 29.634 29.762 0.080 0.000 1.385 426 H HN 0.416 nan 8.280 nan 0.000 0.504 427 R N 0.211 120.728 120.500 0.028 0.000 2.091 427 R HA -0.172 4.168 4.340 0.000 0.000 0.238 427 R C 2.287 178.555 176.300 -0.053 0.000 1.136 427 R CA 2.101 58.189 56.100 -0.019 0.000 0.959 427 R CB -0.097 30.229 30.300 0.044 0.000 0.856 427 R HN 0.552 nan 8.270 nan 0.000 0.437 428 Q N 0.055 119.839 119.800 -0.025 0.000 2.224 428 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 428 Q C 2.207 178.220 176.000 0.023 0.000 0.970 428 Q CA 1.061 56.863 55.803 -0.002 0.000 0.865 428 Q CB 0.049 28.788 28.738 0.000 0.000 0.922 428 Q HN 0.398 nan 8.270 nan 0.000 0.445 429 L N 0.477 121.668 121.223 -0.053 0.000 2.056 429 L HA -0.182 4.158 4.340 0.000 0.000 0.207 429 L C 2.176 179.078 176.870 0.054 0.000 1.078 429 L CA 1.194 55.994 54.840 -0.066 0.000 0.749 429 L CB -0.179 41.602 42.059 -0.464 0.000 0.901 429 L HN 0.231 nan 8.230 nan 0.000 0.433 430 E N -0.111 120.043 120.200 -0.076 0.000 2.106 430 E HA -0.231 4.119 4.350 0.000 0.000 0.192 430 E C 1.896 178.511 176.600 0.025 0.000 0.984 430 E CA 1.020 57.405 56.400 -0.024 0.000 0.806 430 E CB -0.015 29.623 29.700 -0.104 0.000 0.750 430 E HN 0.539 nan 8.360 nan 0.000 0.458 431 E N 0.319 120.532 120.200 0.023 0.000 2.338 431 E HA -0.106 4.244 4.350 0.000 0.000 0.197 431 E C 1.456 178.096 176.600 0.066 0.000 1.007 431 E CA 0.456 56.877 56.400 0.034 0.000 0.849 431 E CB 0.095 29.809 29.700 0.022 0.000 0.774 431 E HN 0.078 nan 8.360 nan 0.000 0.506 432 R N -0.729 119.851 120.500 0.134 0.000 2.432 432 R HA 0.141 4.481 4.340 0.000 0.000 0.260 432 R C 0.543 176.915 176.300 0.121 0.000 0.935 432 R CA 0.414 56.629 56.100 0.192 0.000 1.080 432 R CB 1.095 31.608 30.300 0.356 0.000 1.155 432 R HN 0.156 nan 8.270 nan 0.000 0.531 433 G N 0.575 109.407 108.800 0.054 0.000 2.142 433 G HA2 -0.281 3.679 3.960 0.000 0.000 0.225 433 G HA3 -0.281 3.679 3.960 0.000 0.000 0.225 433 G C -0.488 174.287 174.900 -0.208 0.000 1.015 433 G CA -0.346 44.703 45.100 -0.085 0.000 0.716 433 G HN 0.233 nan 8.290 nan 0.000 0.508 434 Y N -1.571 118.732 120.300 0.005 0.000 2.496 434 Y HA 0.735 5.285 4.550 0.000 0.000 0.331 434 Y C 0.429 176.381 175.900 0.087 0.000 1.140 434 Y CA -0.757 57.358 58.100 0.027 0.000 1.166 434 Y CB 2.363 40.807 38.460 -0.028 0.000 1.249 434 Y HN 0.370 nan 8.280 nan 0.000 0.479 435 V N 3.381 123.492 119.914 0.328 0.000 2.808 435 V HA 0.423 4.543 4.120 0.000 0.000 0.308 435 V C -1.479 174.770 176.094 0.259 0.000 1.099 435 V CA -1.078 61.375 62.300 0.254 0.000 0.920 435 V CB 1.451 33.305 31.823 0.052 0.000 1.014 435 V HN 0.602 nan 8.190 nan 0.000 0.425 436 F N 6.535 126.501 119.950 0.027 0.000 2.495 436 F HA 0.468 4.995 4.527 0.000 0.000 0.365 436 F C 0.827 176.480 175.800 -0.246 0.000 1.090 436 F CA 0.820 58.571 58.000 -0.415 0.000 1.235 436 F CB 1.581 40.386 39.000 -0.325 0.000 1.119 436 F HN 0.418 nan 8.300 nan 0.000 0.562 437 V N 2.617 121.930 119.914 -1.001 0.000 3.398 437 V HA 0.745 4.865 4.120 0.000 0.000 0.298 437 V C 0.552 176.201 176.094 -0.743 0.000 1.496 437 V CA 0.359 62.288 62.300 -0.617 0.000 1.044 437 V CB -0.311 31.390 31.823 -0.204 0.000 0.880 437 V HN 1.276 nan 8.190 nan 0.000 0.443 438 G N -0.586 107.318 108.800 -1.493 0.000 2.362 438 G HA2 0.299 4.259 3.960 0.000 0.000 0.288 438 G HA3 0.299 4.259 3.960 0.000 0.000 0.288 438 G C -1.884 172.689 174.900 -0.545 0.000 1.305 438 G CA -0.657 43.942 45.100 -0.835 0.000 0.910 438 G HN 0.122 nan 8.290 nan 0.000 0.518 439 Y N -0.308 120.011 120.300 0.032 0.000 2.457 439 Y HA 0.738 5.288 4.550 -0.000 0.000 0.333 439 Y C 0.286 176.276 175.900 0.150 0.000 1.119 439 Y CA -0.348 57.848 58.100 0.159 0.000 1.143 439 Y CB 2.300 40.879 38.460 0.198 0.000 1.230 439 Y HN 0.805 nan 8.280 nan 0.000 0.469 440 H N 0.264 119.473 119.070 0.231 0.000 2.744 440 H HA 0.575 5.131 4.556 0.000 0.000 0.339 440 H C -0.494 174.895 175.328 0.101 0.000 1.004 440 H CA -0.681 55.424 56.048 0.096 0.000 1.257 440 H CB 1.092 30.901 29.762 0.078 0.000 1.552 440 H HN 0.844 nan 8.280 nan 0.000 0.522 441 G N 2.924 111.533 108.800 -0.318 0.000 2.348 441 G HA2 0.505 4.465 3.960 0.000 0.000 0.312 441 G HA3 0.505 4.465 3.960 0.000 0.000 0.312 441 G C -0.759 173.954 174.900 -0.313 0.000 1.126 441 G CA -0.093 44.892 45.100 -0.191 0.000 0.865 441 G HN 0.694 nan 8.290 nan 0.000 0.474 442 T N -0.027 114.439 114.554 -0.147 0.000 2.658 442 T HA 0.534 4.884 4.350 0.000 0.000 0.305 442 T C -1.120 173.558 174.700 -0.036 0.000 1.551 442 T CA -0.671 61.382 62.100 -0.078 0.000 0.985 442 T CB 0.422 69.223 68.868 -0.112 0.000 1.731 442 T HN 0.740 nan 8.240 nan 0.000 0.486 443 F N 1.382 121.311 119.950 -0.036 0.000 2.370 443 F HA 0.596 5.123 4.527 0.000 0.000 0.319 443 F C 1.610 177.376 175.800 -0.057 0.000 1.129 443 F CA -1.130 56.846 58.000 -0.039 0.000 1.109 443 F CB -0.218 38.776 39.000 -0.011 0.000 1.262 443 F HN 0.488 nan 8.300 nan 0.000 0.534 444 L N -0.171 121.118 121.223 0.110 0.000 1.990 444 L HA -0.213 4.127 4.340 0.000 0.000 0.213 444 L C 2.294 179.150 176.870 -0.024 0.000 1.072 444 L CA 1.938 56.794 54.840 0.026 0.000 0.755 444 L CB -0.694 41.454 42.059 0.148 0.000 0.889 444 L HN 0.706 nan 8.230 nan 0.000 0.432 445 E N 0.158 120.413 120.200 0.091 0.000 2.110 445 E HA -0.175 4.175 4.350 0.000 0.000 0.193 445 E C 2.247 178.756 176.600 -0.152 0.000 0.988 445 E CA 1.314 57.755 56.400 0.068 0.000 0.804 445 E CB -0.329 29.516 29.700 0.241 0.000 0.745 445 E HN 0.468 nan 8.360 nan 0.000 0.458 446 A N 1.000 123.447 122.820 -0.622 0.000 1.902 446 A HA -0.131 4.189 4.320 0.000 0.000 0.217 446 A C 2.375 179.746 177.584 -0.355 0.000 1.181 446 A CA 1.888 53.538 52.037 -0.645 0.000 0.623 446 A CB -0.876 17.394 19.000 -1.217 0.000 0.818 446 A HN 0.296 nan 8.150 nan 0.000 0.443 447 A N -0.907 121.646 122.820 -0.446 0.000 1.933 447 A HA -0.194 4.126 4.320 0.000 0.000 0.218 447 A C 2.150 179.570 177.584 -0.273 0.000 1.175 447 A CA 2.146 53.826 52.037 -0.595 0.000 0.628 447 A CB -0.499 17.701 19.000 -1.334 0.000 0.814 447 A HN 0.569 nan 8.150 nan 0.000 0.444 448 Q N 0.205 120.021 119.800 0.026 0.000 2.050 448 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 448 Q C 2.272 178.435 176.000 0.272 0.000 0.980 448 Q CA 2.393 58.434 55.803 0.397 0.000 0.840 448 Q CB -0.593 28.337 28.738 0.320 0.000 0.898 448 Q HN 0.559 nan 8.270 nan 0.000 0.424 449 S N -0.912 114.848 115.700 0.099 0.000 2.368 449 S HA -0.093 4.377 4.470 0.000 0.000 0.225 449 S C 1.888 176.507 174.600 0.031 0.000 1.030 449 S CA 1.298 59.537 58.200 0.065 0.000 0.999 449 S CB -0.338 62.870 63.200 0.013 0.000 0.844 449 S HN 0.495 nan 8.310 nan 0.000 0.459 450 I N 0.704 121.259 120.570 -0.025 0.000 2.286 450 I HA -0.079 4.091 4.170 0.000 0.000 0.245 450 I C 2.236 178.301 176.117 -0.088 0.000 1.104 450 I CA 0.916 62.171 61.300 -0.074 0.000 1.397 450 I CB -0.216 37.730 38.000 -0.089 0.000 1.072 450 I HN 0.214 nan 8.210 nan 0.000 0.417 451 V N -0.331 119.530 119.914 -0.087 0.000 2.535 451 V HA -0.133 3.987 4.120 0.000 0.000 0.246 451 V C 1.013 176.873 176.094 -0.391 0.000 1.045 451 V CA 1.400 63.544 62.300 -0.261 0.000 1.058 451 V CB -0.348 31.282 31.823 -0.322 0.000 0.689 451 V HN 0.261 nan 8.190 nan 0.000 0.461 452 F N 0.136 120.125 119.950 0.065 0.000 2.923 452 F HA 0.595 5.122 4.527 0.000 0.000 0.314 452 F C 1.202 177.020 175.800 0.030 0.000 1.196 452 F CA 0.511 58.540 58.000 0.049 0.000 1.320 452 F CB 0.800 39.832 39.000 0.054 0.000 0.953 452 F HN 0.122 nan 8.300 nan 0.000 0.505 453 G N -1.168 107.699 108.800 0.111 0.000 4.275 453 G HA2 0.384 4.344 3.960 0.000 0.000 0.153 453 G HA3 0.384 4.344 3.960 0.000 0.000 0.153 453 G C 0.387 175.293 174.900 0.009 0.000 0.977 453 G CA 0.226 45.367 45.100 0.069 0.000 0.809 453 G HN 0.675 nan 8.290 nan 0.000 0.528 454 G N -0.781 108.001 108.800 -0.030 0.000 2.730 454 G HA2 0.172 4.132 3.960 0.000 0.000 0.686 454 G HA3 0.172 4.132 3.960 0.000 0.000 0.686 454 G C -0.302 174.528 174.900 -0.116 0.000 1.343 454 G CA -0.363 44.689 45.100 -0.079 0.000 0.826 454 G HN 1.129 nan 8.290 nan 0.000 0.582 455 V N 2.872 122.670 119.914 -0.193 0.000 2.521 455 V HA 0.491 4.611 4.120 0.000 0.000 0.286 455 V C 0.766 176.785 176.094 -0.125 0.000 1.034 455 V CA 0.077 62.219 62.300 -0.263 0.000 1.045 455 V CB 0.911 32.396 31.823 -0.563 0.000 0.974 455 V HN 0.733 nan 8.190 nan 0.000 0.480 456 R N 3.340 123.783 120.500 -0.096 0.000 2.686 456 R HA 0.690 5.030 4.340 0.000 0.000 0.286 456 R C -0.317 175.770 176.300 -0.354 0.000 0.969 456 R CA -0.673 55.342 56.100 -0.142 0.000 0.898 456 R CB 2.030 32.258 30.300 -0.120 0.000 1.183 456 R HN 0.728 nan 8.270 nan 0.000 0.456 457 A N 3.199 125.663 122.820 -0.593 0.000 2.462 457 A HA 0.383 4.703 4.320 0.000 0.000 0.243 457 A C 0.380 177.443 177.584 -0.867 0.000 1.076 457 A CA -0.005 51.199 52.037 -1.388 0.000 0.773 457 A CB 0.342 18.667 19.000 -1.125 0.000 1.010 457 A HN 0.842 nan 8.150 nan 0.000 0.493 458 R N 0.576 120.544 120.500 -0.886 0.000 2.766 458 R HA 0.599 4.939 4.340 0.000 0.000 0.270 458 R C -0.954 175.265 176.300 -0.135 0.000 1.035 458 R CA -0.722 55.185 56.100 -0.320 0.000 0.911 458 R CB 0.658 30.880 30.300 -0.129 0.000 1.243 458 R HN 0.455 nan 8.270 nan 0.000 0.460 459 S N 0.610 116.295 115.700 -0.026 0.000 2.564 459 S HA 0.173 4.643 4.470 0.000 0.000 0.278 459 S C -0.601 174.071 174.600 0.120 0.000 1.333 459 S CA -0.317 57.911 58.200 0.047 0.000 1.048 459 S CB 0.700 63.918 63.200 0.031 0.000 0.900 459 S HN 0.379 nan 8.310 nan 0.000 0.505 460 Q N 1.003 120.896 119.800 0.154 0.000 2.389 460 Q HA 0.277 4.617 4.340 0.000 0.000 0.277 460 Q C -1.529 174.540 176.000 0.114 0.000 1.082 460 Q CA -0.937 54.962 55.803 0.161 0.000 0.810 460 Q CB 1.571 30.458 28.738 0.249 0.000 1.374 460 Q HN 0.668 nan 8.270 nan 0.000 0.422 461 D N 2.618 123.062 120.400 0.075 0.000 2.522 461 D HA 0.377 5.017 4.640 0.000 0.000 0.218 461 D C -0.721 175.610 176.300 0.052 0.000 1.149 461 D CA -0.317 53.715 54.000 0.055 0.000 0.981 461 D CB -0.163 40.656 40.800 0.032 0.000 1.041 461 D HN 0.284 nan 8.370 nan 0.000 0.518 462 L N -2.021 119.256 121.223 0.090 0.000 2.940 462 L HA 0.453 4.793 4.340 0.000 0.000 0.270 462 L C -0.541 176.427 176.870 0.164 0.000 1.030 462 L CA -1.152 53.756 54.840 0.113 0.000 0.928 462 L CB 0.091 42.219 42.059 0.115 0.000 1.506 462 L HN -0.146 nan 8.230 nan 0.000 0.405 463 D N 0.838 121.368 120.400 0.217 0.000 2.531 463 D HA 0.209 4.849 4.640 0.000 0.000 0.239 463 D C 1.303 177.716 176.300 0.188 0.000 1.144 463 D CA 1.066 55.195 54.000 0.216 0.000 0.869 463 D CB 1.798 42.790 40.800 0.320 0.000 1.160 463 D HN 0.881 nan 8.370 nan 0.000 0.484 464 A N 4.533 127.419 122.820 0.109 0.000 2.042 464 A HA -0.226 4.094 4.320 0.000 0.000 0.222 464 A C 2.230 179.843 177.584 0.048 0.000 1.167 464 A CA 1.645 53.736 52.037 0.091 0.000 0.649 464 A CB -0.726 18.307 19.000 0.056 0.000 0.809 464 A HN 0.808 nan 8.150 nan 0.000 0.457 465 I N -5.518 115.016 120.570 -0.060 0.000 2.614 465 I HA -0.104 4.066 4.170 0.000 0.000 0.258 465 I C 1.695 177.606 176.117 -0.343 0.000 1.189 465 I CA 0.873 62.015 61.300 -0.263 0.000 1.462 465 I CB -0.359 37.361 38.000 -0.467 0.000 1.092 465 I HN 0.413 nan 8.210 nan 0.000 0.442 466 W N 2.977 124.307 121.300 0.050 0.000 3.239 466 W HA 0.266 4.926 4.660 -0.000 0.000 0.368 466 W C 0.923 177.491 176.519 0.082 0.000 1.154 466 W CA -0.944 56.431 57.345 0.051 0.000 1.860 466 W CB 0.205 29.719 29.460 0.091 0.000 1.094 466 W HN 0.032 nan 8.180 nan 0.000 0.643 467 R N 0.995 121.648 120.500 0.256 0.000 2.594 467 R HA 0.679 5.019 4.340 0.000 0.000 0.272 467 R C 0.366 176.632 176.300 -0.056 0.000 1.074 467 R CA 0.582 56.849 56.100 0.278 0.000 1.105 467 R CB 0.653 31.202 30.300 0.414 0.000 1.008 467 R HN 0.013 nan 8.270 nan 0.000 0.472 468 G N 1.340 109.888 108.800 -0.420 0.000 2.337 468 G HA2 0.149 4.109 3.960 0.000 0.000 0.298 468 G HA3 0.149 4.109 3.960 0.000 0.000 0.298 468 G C -1.977 172.174 174.900 -1.248 0.000 1.335 468 G CA -0.956 43.315 45.100 -1.382 0.000 0.875 468 G HN 0.489 nan 8.290 nan 0.000 0.579 469 F N 1.193 120.335 119.950 -1.346 0.000 2.424 469 F HA 0.711 5.238 4.527 0.000 0.000 0.356 469 F C -0.441 175.097 175.800 -0.436 0.000 1.110 469 F CA -0.881 56.682 58.000 -0.728 0.000 1.161 469 F CB 0.511 39.194 39.000 -0.529 0.000 1.115 469 F HN 0.355 nan 8.300 nan 0.000 0.507 470 Y N 7.204 127.094 120.300 -0.685 0.000 2.320 470 Y HA 0.529 5.079 4.550 -0.000 0.000 0.334 470 Y C 0.400 176.054 175.900 -0.409 0.000 1.055 470 Y CA -0.555 57.278 58.100 -0.446 0.000 1.143 470 Y CB 0.932 39.174 38.460 -0.362 0.000 1.193 470 Y HN 0.512 nan 8.280 nan 0.000 0.477 471 I N -0.165 120.340 120.570 -0.108 0.000 3.354 471 I HA 1.050 5.220 4.170 0.000 0.000 0.316 471 I C -1.462 174.678 176.117 0.037 0.000 1.182 471 I CA -1.482 59.813 61.300 -0.009 0.000 0.942 471 I CB 2.383 40.390 38.000 0.011 0.000 1.299 471 I HN 0.510 nan 8.210 nan 0.000 0.473 472 A N 0.793 123.674 122.820 0.102 0.000 2.455 472 A HA 0.684 5.004 4.320 0.000 0.000 0.300 472 A C 0.404 178.104 177.584 0.194 0.000 1.040 472 A CA -0.074 52.045 52.037 0.137 0.000 0.697 472 A CB 1.313 20.408 19.000 0.159 0.000 1.265 472 A HN 1.100 nan 8.150 nan 0.000 0.407 473 G N 0.504 109.404 108.800 0.166 0.000 2.421 473 G HA2 -0.066 3.894 3.960 0.000 0.000 0.216 473 G HA3 -0.066 3.894 3.960 0.000 0.000 0.216 473 G C 0.436 175.535 174.900 0.333 0.000 1.171 473 G CA 1.215 46.439 45.100 0.206 0.000 0.775 473 G HN 0.756 nan 8.290 nan 0.000 0.543 474 D N 0.842 121.377 120.400 0.225 0.000 2.339 474 D HA 0.188 4.828 4.640 0.000 0.000 0.256 474 D C -0.879 175.493 176.300 0.120 0.000 1.214 474 D CA -2.428 51.671 54.000 0.164 0.000 0.877 474 D CB 1.728 42.584 40.800 0.093 0.000 1.111 474 D HN 0.056 nan 8.370 nan 0.000 0.478 475 P HA -0.154 nan 4.420 nan 0.000 0.219 475 P C 1.002 178.235 177.300 -0.111 0.000 1.146 475 P CA 0.838 63.710 63.100 -0.380 0.000 0.808 475 P CB 0.181 31.332 31.700 -0.914 0.000 0.779 476 A N -0.048 122.726 122.820 -0.075 0.000 1.972 476 A HA -0.165 4.155 4.320 0.000 0.000 0.219 476 A C 2.194 179.803 177.584 0.041 0.000 1.169 476 A CA 1.385 53.394 52.037 -0.046 0.000 0.635 476 A CB -1.510 17.444 19.000 -0.077 0.000 0.810 476 A HN 0.177 nan 8.150 nan 0.000 0.446 477 L N -0.267 120.994 121.223 0.063 0.000 2.027 477 L HA 0.014 4.354 4.340 0.000 0.000 0.206 477 L C 2.612 179.587 176.870 0.175 0.000 1.074 477 L CA 2.278 57.179 54.840 0.103 0.000 0.745 477 L CB -0.920 41.215 42.059 0.127 0.000 0.898 477 L HN 0.302 nan 8.230 nan 0.000 0.433 478 A N -1.790 121.148 122.820 0.197 0.000 2.015 478 A HA -0.256 4.064 4.320 0.000 0.000 0.219 478 A C 2.273 179.960 177.584 0.173 0.000 1.163 478 A CA 1.414 53.594 52.037 0.239 0.000 0.646 478 A CB -1.166 17.945 19.000 0.184 0.000 0.806 478 A HN 0.648 nan 8.150 nan 0.000 0.448 479 Y N 0.838 121.130 120.300 -0.014 0.000 2.207 479 Y HA -0.136 4.414 4.550 -0.000 0.000 0.287 479 Y C 2.340 178.179 175.900 -0.102 0.000 1.156 479 Y CA 1.375 59.442 58.100 -0.055 0.000 1.182 479 Y CB -0.457 37.956 38.460 -0.077 0.000 0.979 479 Y HN 0.283 nan 8.280 nan 0.000 0.521 480 G N -1.680 107.061 108.800 -0.099 0.000 2.498 480 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 480 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 480 G C 0.773 175.369 174.900 -0.507 0.000 1.119 480 G CA 0.853 45.745 45.100 -0.347 0.000 0.766 480 G HN 0.546 nan 8.290 nan 0.000 0.552 481 Y N -0.042 120.187 120.300 -0.118 0.000 2.458 481 Y HA 0.506 5.056 4.550 -0.000 0.000 0.256 481 Y C 1.876 177.690 175.900 -0.144 0.000 1.159 481 Y CA -0.555 57.468 58.100 -0.129 0.000 1.261 481 Y CB 0.347 38.709 38.460 -0.165 0.000 1.119 481 Y HN 0.154 nan 8.280 nan 0.000 0.524 482 A N 1.944 124.697 122.820 -0.112 0.000 3.063 482 A HA 0.434 4.754 4.320 0.000 0.000 0.263 482 A C 0.154 177.655 177.584 -0.138 0.000 1.736 482 A CA -0.040 51.906 52.037 -0.152 0.000 1.408 482 A CB -1.186 17.651 19.000 -0.271 0.000 1.108 482 A HN 0.544 nan 8.150 nan 0.000 0.621 483 Q N -0.683 119.104 119.800 -0.022 0.000 2.756 483 Q HA 0.320 4.660 4.340 0.000 0.000 0.295 483 Q C -1.867 174.170 176.000 0.062 0.000 0.903 483 Q CA -1.122 54.678 55.803 -0.004 0.000 0.768 483 Q CB 0.446 29.144 28.738 -0.066 0.000 1.472 483 Q HN 0.165 nan 8.270 nan 0.000 0.416 484 D N 0.997 121.407 120.400 0.016 0.000 2.399 484 D HA 0.047 4.687 4.640 0.000 0.000 0.241 484 D C 0.310 176.562 176.300 -0.079 0.000 1.133 484 D CA 0.137 54.097 54.000 -0.067 0.000 0.890 484 D CB 0.939 41.691 40.800 -0.080 0.000 1.201 484 D HN 0.445 nan 8.370 nan 0.000 0.432 485 Q N 0.437 120.152 119.800 -0.141 0.000 2.317 485 Q HA 0.100 4.440 4.340 0.000 0.000 0.220 485 Q C -0.289 175.652 176.000 -0.098 0.000 0.873 485 Q CA 0.371 56.120 55.803 -0.090 0.000 0.936 485 Q CB 1.070 29.768 28.738 -0.067 0.000 1.105 485 Q HN 0.432 nan 8.270 nan 0.000 0.520 486 E N 1.061 121.180 120.200 -0.136 0.000 2.248 486 E HA 0.409 4.759 4.350 0.000 0.000 0.267 486 E C -2.527 174.021 176.600 -0.088 0.000 0.877 486 E CA -2.394 53.943 56.400 -0.105 0.000 0.759 486 E CB 1.759 31.387 29.700 -0.120 0.000 1.182 486 E HN -0.146 nan 8.360 nan 0.000 0.418 487 P HA -0.063 nan 4.420 nan 0.000 0.262 487 P C 0.112 177.386 177.300 -0.043 0.000 1.182 487 P CA 0.378 63.452 63.100 -0.044 0.000 0.761 487 P CB 0.630 32.310 31.700 -0.032 0.000 0.795 488 D N 2.201 122.581 120.400 -0.034 0.000 2.372 488 D HA 0.010 4.650 4.640 0.000 0.000 0.243 488 D C 1.208 177.498 176.300 -0.017 0.000 1.297 488 D CA 0.012 53.998 54.000 -0.025 0.000 0.958 488 D CB 0.778 41.571 40.800 -0.012 0.000 1.114 488 D HN 0.286 nan 8.370 nan 0.000 0.496 489 A N 1.013 123.827 122.820 -0.010 0.000 2.225 489 A HA -0.148 4.172 4.320 0.000 0.000 0.215 489 A C 1.380 178.961 177.584 -0.004 0.000 1.164 489 A CA 1.119 53.152 52.037 -0.006 0.000 0.710 489 A CB -0.198 18.802 19.000 -0.001 0.000 0.780 489 A HN 0.526 nan 8.150 nan 0.000 0.473 490 R N -2.038 118.459 120.500 -0.004 0.000 2.629 490 R HA 0.376 4.716 4.340 0.000 0.000 0.408 490 R C 1.002 177.300 176.300 -0.004 0.000 1.057 490 R CA 0.306 56.405 56.100 -0.002 0.000 1.119 490 R CB 0.051 30.352 30.300 0.002 0.000 1.403 490 R HN 0.490 nan 8.270 nan 0.000 0.576 491 G N 1.851 110.646 108.800 -0.009 0.000 2.184 491 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 491 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 491 G C 0.239 175.132 174.900 -0.011 0.000 0.975 491 G CA 0.127 45.220 45.100 -0.011 0.000 0.642 491 G HN 0.313 nan 8.290 nan 0.000 0.536 492 R N -0.208 120.287 120.500 -0.009 0.000 2.641 492 R HA 0.514 4.854 4.340 0.000 0.000 0.269 492 R C 0.323 176.615 176.300 -0.014 0.000 1.074 492 R CA 0.006 56.102 56.100 -0.007 0.000 1.133 492 R CB 0.402 30.702 30.300 0.000 0.000 1.029 492 R HN 0.153 nan 8.270 nan 0.000 0.488 493 I N 4.769 125.332 120.570 -0.012 0.000 2.563 493 I HA 0.157 4.327 4.170 0.000 0.000 0.276 493 I C 0.080 176.192 176.117 -0.007 0.000 1.074 493 I CA -0.574 60.715 61.300 -0.018 0.000 1.124 493 I CB 0.777 38.762 38.000 -0.024 0.000 1.225 493 I HN 0.651 nan 8.210 nan 0.000 0.482 494 R N 4.626 125.127 120.500 0.003 0.000 2.531 494 R HA 0.336 4.676 4.340 0.000 0.000 0.273 494 R C -0.160 176.149 176.300 0.015 0.000 1.070 494 R CA -0.534 55.575 56.100 0.017 0.000 1.112 494 R CB 0.712 31.033 30.300 0.034 0.000 1.049 494 R HN 0.493 nan 8.270 nan 0.000 0.508 495 N N 0.421 119.128 118.700 0.011 0.000 2.415 495 N HA 0.087 4.827 4.740 0.000 0.000 0.248 495 N C 0.162 175.678 175.510 0.009 0.000 1.271 495 N CA 0.027 53.069 53.050 -0.013 0.000 0.913 495 N CB 0.383 38.861 38.487 -0.015 0.000 1.129 495 N HN 0.734 nan 8.380 nan 0.000 0.444 496 G N -1.108 107.674 108.800 -0.030 0.000 3.019 496 G HA2 0.691 4.651 3.960 0.000 0.000 0.152 496 G HA3 0.691 4.651 3.960 0.000 0.000 0.152 496 G C -1.282 173.598 174.900 -0.033 0.000 1.320 496 G CA -0.145 44.950 45.100 -0.009 0.000 1.013 496 G HN 0.886 nan 8.290 nan 0.000 0.593 497 A N -1.283 121.490 122.820 -0.079 0.000 2.549 497 A HA 0.681 5.001 4.320 0.000 0.000 0.297 497 A C -1.200 176.362 177.584 -0.035 0.000 1.061 497 A CA -0.518 51.492 52.037 -0.044 0.000 0.690 497 A CB 1.273 20.221 19.000 -0.086 0.000 1.287 497 A HN 0.539 nan 8.150 nan 0.000 0.402 498 L N 1.884 123.148 121.223 0.068 0.000 2.276 498 L HA 0.416 4.756 4.340 0.000 0.000 0.286 498 L C -1.138 175.858 176.870 0.209 0.000 1.061 498 L CA -0.678 54.252 54.840 0.151 0.000 0.807 498 L CB 1.134 43.317 42.059 0.207 0.000 1.177 498 L HN 0.567 nan 8.230 nan 0.000 0.429 499 L N 4.528 125.896 121.223 0.243 0.000 2.334 499 L HA 0.497 4.837 4.340 0.000 0.000 0.276 499 L C -0.024 177.034 176.870 0.313 0.000 1.014 499 L CA -0.338 54.642 54.840 0.233 0.000 0.815 499 L CB 1.778 43.939 42.059 0.170 0.000 1.268 499 L HN 0.444 nan 8.230 nan 0.000 0.428 500 R N 1.454 122.115 120.500 0.268 0.000 2.294 500 R HA 0.668 5.008 4.340 0.000 0.000 0.319 500 R C -1.139 175.261 176.300 0.165 0.000 0.984 500 R CA -0.697 55.540 56.100 0.228 0.000 0.861 500 R CB 1.624 32.128 30.300 0.340 0.000 1.104 500 R HN 0.303 nan 8.270 nan 0.000 0.451 501 V N 4.500 124.374 119.914 -0.067 0.000 2.398 501 V HA 0.358 4.478 4.120 0.000 0.000 0.286 501 V C -0.919 175.012 176.094 -0.272 0.000 1.026 501 V CA -0.693 61.567 62.300 -0.067 0.000 0.868 501 V CB 0.979 32.800 31.823 -0.005 0.000 0.982 501 V HN 0.592 nan 8.190 nan 0.000 0.443 502 Y N 3.125 123.416 120.300 -0.014 0.000 2.446 502 Y HA 0.709 5.259 4.550 0.000 0.000 0.345 502 Y C 0.156 176.097 175.900 0.068 0.000 0.984 502 Y CA -0.942 57.175 58.100 0.027 0.000 1.058 502 Y CB 2.195 40.663 38.460 0.013 0.000 1.220 502 Y HN 0.542 nan 8.280 nan 0.000 0.455 503 V N 0.003 120.070 119.914 0.255 0.000 3.019 503 V HA 0.772 4.892 4.120 0.000 0.000 0.317 503 V C -2.941 173.286 176.094 0.221 0.000 1.094 503 V CA -3.461 58.983 62.300 0.240 0.000 1.000 503 V CB 1.837 33.789 31.823 0.215 0.000 1.060 503 V HN 0.469 nan 8.190 nan 0.000 0.443 504 P HA 0.359 nan 4.420 nan 0.000 0.271 504 P C 0.397 177.618 177.300 -0.133 0.000 1.216 504 P CA -0.200 62.724 63.100 -0.294 0.000 0.776 504 P CB 0.514 32.050 31.700 -0.273 0.000 0.881 505 R N 1.359 121.761 120.500 -0.163 0.000 2.152 505 R HA -0.107 4.233 4.340 0.000 0.000 0.232 505 R C 1.895 178.157 176.300 -0.064 0.000 1.117 505 R CA 1.843 57.887 56.100 -0.094 0.000 0.981 505 R CB -0.704 29.546 30.300 -0.083 0.000 0.870 505 R HN 0.598 nan 8.270 nan 0.000 0.451 506 S N 0.243 115.900 115.700 -0.072 0.000 2.537 506 S HA -0.104 4.366 4.470 0.000 0.000 0.240 506 S C 1.769 176.375 174.600 0.010 0.000 0.981 506 S CA 1.215 59.394 58.200 -0.034 0.000 0.948 506 S CB -0.068 63.105 63.200 -0.046 0.000 0.759 506 S HN 0.339 nan 8.310 nan 0.000 0.531 507 S N 0.538 116.263 115.700 0.042 0.000 2.540 507 S HA 0.313 4.783 4.470 0.000 0.000 0.218 507 S C 1.489 176.239 174.600 0.250 0.000 0.977 507 S CA -0.359 57.922 58.200 0.135 0.000 0.918 507 S CB -0.592 62.718 63.200 0.183 0.000 0.806 507 S HN 0.475 nan 8.310 nan 0.000 0.496 508 L N 1.228 122.519 121.223 0.115 0.000 2.127 508 L HA 0.032 4.372 4.340 0.000 0.000 0.211 508 L C -0.838 176.102 176.870 0.117 0.000 1.089 508 L CA 1.043 55.922 54.840 0.066 0.000 0.757 508 L CB -1.655 40.352 42.059 -0.086 0.000 0.899 508 L HN 0.268 nan 8.230 nan 0.000 0.434 509 P HA -0.129 nan 4.420 nan 0.000 0.223 509 P C 1.252 178.510 177.300 -0.069 0.000 1.144 509 P CA 1.391 64.486 63.100 -0.008 0.000 0.783 509 P CB -0.118 31.595 31.700 0.021 0.000 0.771 510 G N -2.512 106.305 108.800 0.027 0.000 3.088 510 G HA2 0.057 4.017 3.960 0.000 0.000 0.217 510 G HA3 0.057 4.017 3.960 0.000 0.000 0.217 510 G C -0.074 174.705 174.900 -0.202 0.000 1.159 510 G CA -0.121 44.975 45.100 -0.007 0.000 0.760 510 G HN 0.117 nan 8.290 nan 0.000 0.550 511 F N 0.668 120.377 119.950 -0.402 0.000 2.404 511 F HA 0.616 5.143 4.527 0.000 0.000 0.345 511 F C -0.170 175.255 175.800 -0.625 0.000 1.110 511 F CA -0.809 56.940 58.000 -0.417 0.000 1.130 511 F CB 0.976 39.791 39.000 -0.308 0.000 1.129 511 F HN -0.013 nan 8.300 nan 0.000 0.500 512 Y N 1.341 121.593 120.300 -0.080 0.000 2.605 512 Y HA 0.711 5.261 4.550 0.000 0.000 0.343 512 Y C -0.479 175.404 175.900 -0.028 0.000 1.036 512 Y CA -1.471 56.621 58.100 -0.013 0.000 1.065 512 Y CB 2.075 40.509 38.460 -0.043 0.000 1.288 512 Y HN 0.478 nan 8.280 nan 0.000 0.481 513 R N -0.392 120.243 120.500 0.224 0.000 2.771 513 R HA 0.903 5.243 4.340 0.000 0.000 0.274 513 R C -1.465 174.909 176.300 0.124 0.000 0.987 513 R CA -0.812 55.385 56.100 0.161 0.000 0.908 513 R CB 2.320 32.753 30.300 0.222 0.000 1.213 513 R HN 0.640 nan 8.270 nan 0.000 0.468 514 T N -0.597 114.010 114.554 0.088 0.000 2.821 514 T HA 0.292 4.642 4.350 0.000 0.000 0.306 514 T C -0.159 174.571 174.700 0.051 0.000 1.313 514 T CA -0.679 61.459 62.100 0.064 0.000 1.012 514 T CB 1.979 70.877 68.868 0.050 0.000 1.298 514 T HN 0.565 nan 8.240 nan 0.000 0.502 515 S N 1.324 117.048 115.700 0.040 0.000 2.548 515 S HA 0.341 4.811 4.470 0.000 0.000 0.215 515 S C 0.754 175.366 174.600 0.019 0.000 0.976 515 S CA -0.242 57.976 58.200 0.030 0.000 0.908 515 S CB -0.258 62.959 63.200 0.028 0.000 0.781 515 S HN 0.499 nan 8.310 nan 0.000 0.519 516 L N 2.017 123.252 121.223 0.019 0.000 2.452 516 L HA 0.185 4.525 4.340 0.000 0.000 0.267 516 L C 0.447 177.309 176.870 -0.013 0.000 1.188 516 L CA -0.146 54.699 54.840 0.009 0.000 0.821 516 L CB 0.198 42.270 42.059 0.022 0.000 1.102 516 L HN -0.023 nan 8.230 nan 0.000 0.470 517 T N 3.956 118.490 114.554 -0.032 0.000 2.779 517 T HA 0.292 4.642 4.350 0.000 0.000 0.296 517 T C 0.373 174.985 174.700 -0.148 0.000 0.938 517 T CA -0.384 61.672 62.100 -0.073 0.000 1.119 517 T CB 0.032 68.858 68.868 -0.069 0.000 0.891 517 T HN 0.238 nan 8.240 nan 0.000 0.526 518 L N 2.089 123.185 121.223 -0.211 0.000 2.476 518 L HA 0.413 4.753 4.340 0.000 0.000 0.255 518 L C 1.337 177.745 176.870 -0.771 0.000 1.218 518 L CA -0.649 53.918 54.840 -0.455 0.000 0.819 518 L CB -0.165 41.700 42.059 -0.324 0.000 1.119 518 L HN 0.867 nan 8.230 nan 0.000 0.485 519 A N 0.410 122.156 122.820 -1.791 0.000 2.925 519 A HA 0.025 4.346 4.320 0.000 0.000 0.265 519 A C 0.160 177.217 177.584 -0.879 0.000 1.419 519 A CA 0.739 51.655 52.037 -1.869 0.000 0.807 519 A CB -2.035 16.474 19.000 -0.819 0.000 1.043 519 A HN 1.184 nan 8.150 nan 0.000 0.600 520 A N -1.779 120.745 122.820 -0.494 0.000 2.486 520 A HA 0.827 5.147 4.320 0.000 0.000 0.300 520 A C -1.352 176.377 177.584 0.241 0.000 1.048 520 A CA -1.065 50.954 52.037 -0.029 0.000 0.696 520 A CB 0.920 19.878 19.000 -0.071 0.000 1.278 520 A HN 0.038 nan 8.150 nan 0.000 0.405 521 P HA -0.198 nan 4.420 nan 0.000 0.217 521 P C 0.794 178.182 177.300 0.148 0.000 1.151 521 P CA 1.714 64.930 63.100 0.194 0.000 0.849 521 P CB 0.300 32.069 31.700 0.114 0.000 0.787 522 E N -0.700 119.563 120.200 0.106 0.000 2.204 522 E HA -0.092 4.258 4.350 0.000 0.000 0.195 522 E C 2.007 178.662 176.600 0.092 0.000 0.990 522 E CA 1.443 57.887 56.400 0.074 0.000 0.821 522 E CB -0.953 28.773 29.700 0.043 0.000 0.750 522 E HN 0.239 nan 8.360 nan 0.000 0.477 523 A N 0.433 123.342 122.820 0.148 0.000 2.095 523 A HA 0.346 4.666 4.320 0.000 0.000 0.212 523 A C 2.218 179.961 177.584 0.264 0.000 1.162 523 A CA 0.803 52.949 52.037 0.181 0.000 0.753 523 A CB -0.313 18.778 19.000 0.152 0.000 0.840 523 A HN 0.240 nan 8.150 nan 0.000 0.468 524 A N 0.225 123.235 122.820 0.317 0.000 1.873 524 A HA -0.010 4.310 4.320 0.000 0.000 0.218 524 A C 2.392 179.958 177.584 -0.029 0.000 1.193 524 A CA 2.157 54.255 52.037 0.101 0.000 0.629 524 A CB -1.481 17.536 19.000 0.028 0.000 0.826 524 A HN 0.758 nan 8.150 nan 0.000 0.447 525 G N -0.744 108.053 108.800 -0.004 0.000 2.422 525 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 525 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 525 G C 1.458 176.332 174.900 -0.044 0.000 1.146 525 G CA 1.459 46.537 45.100 -0.036 0.000 0.769 525 G HN 0.617 nan 8.290 nan 0.000 0.547 526 E N 0.389 120.582 120.200 -0.010 0.000 2.072 526 E HA -0.066 4.284 4.350 0.000 0.000 0.191 526 E C 2.524 179.091 176.600 -0.055 0.000 0.985 526 E CA 0.975 57.363 56.400 -0.020 0.000 0.801 526 E CB -0.423 29.284 29.700 0.012 0.000 0.750 526 E HN 0.184 nan 8.360 nan 0.000 0.452 527 V N 1.107 120.999 119.914 -0.036 0.000 2.427 527 V HA -0.206 3.914 4.120 0.000 0.000 0.248 527 V C 2.085 178.046 176.094 -0.221 0.000 1.051 527 V CA 2.142 64.387 62.300 -0.091 0.000 1.048 527 V CB -0.547 31.277 31.823 0.002 0.000 0.666 527 V HN 0.306 nan 8.190 nan 0.000 0.456 528 E N -0.092 119.980 120.200 -0.213 0.000 2.106 528 E HA -0.231 4.119 4.350 0.000 0.000 0.192 528 E C 2.419 178.872 176.600 -0.245 0.000 0.984 528 E CA 1.012 57.254 56.400 -0.263 0.000 0.806 528 E CB -0.184 29.398 29.700 -0.198 0.000 0.750 528 E HN 0.458 nan 8.360 nan 0.000 0.458 529 R N 0.857 121.248 120.500 -0.182 0.000 2.092 529 R HA -0.117 4.223 4.340 0.000 0.000 0.231 529 R C 2.216 178.379 176.300 -0.228 0.000 1.119 529 R CA 0.877 56.882 56.100 -0.158 0.000 0.970 529 R CB -0.079 30.161 30.300 -0.101 0.000 0.864 529 R HN 0.161 nan 8.270 nan 0.000 0.440 530 L N 0.904 121.943 121.223 -0.306 0.000 2.027 530 L HA -0.117 4.223 4.340 0.000 0.000 0.206 530 L C 2.403 178.714 176.870 -0.933 0.000 1.074 530 L CA 1.205 55.740 54.840 -0.510 0.000 0.745 530 L CB -0.290 41.502 42.059 -0.444 0.000 0.898 530 L HN 0.343 nan 8.230 nan 0.000 0.433 531 I N -3.595 116.509 120.570 -0.778 0.000 3.419 531 I HA 0.262 4.432 4.170 0.000 0.000 0.286 531 I C 1.360 177.233 176.117 -0.408 0.000 1.268 531 I CA 0.750 61.620 61.300 -0.717 0.000 1.414 531 I CB -0.305 37.321 38.000 -0.622 0.000 1.074 531 I HN 0.315 nan 8.210 nan 0.000 0.457 532 G N 2.441 111.041 108.800 -0.335 0.000 2.136 532 G HA2 -0.288 3.672 3.960 0.000 0.000 0.242 532 G HA3 -0.288 3.672 3.960 0.000 0.000 0.242 532 G C 0.065 174.943 174.900 -0.037 0.000 0.989 532 G CA 0.620 45.636 45.100 -0.138 0.000 0.682 532 G HN 1.062 nan 8.290 nan 0.000 0.522 533 H N -3.291 115.712 119.070 -0.112 0.000 3.003 533 H HA 0.693 5.249 4.556 0.000 0.000 0.327 533 H C -3.314 171.946 175.328 -0.114 0.000 1.353 533 H CA -1.728 54.263 56.048 -0.094 0.000 1.142 533 H CB 0.226 29.943 29.762 -0.076 0.000 1.864 533 H HN 0.098 nan 8.280 nan 0.000 0.529 534 P HA 0.095 nan 4.420 nan 0.000 0.272 534 P C 0.085 177.388 177.300 0.005 0.000 1.223 534 P CA -0.416 62.669 63.100 -0.026 0.000 0.784 534 P CB 0.697 32.388 31.700 -0.014 0.000 0.923 535 L N 3.428 124.559 121.223 -0.153 0.000 2.492 535 L HA 0.141 4.481 4.340 0.000 0.000 0.280 535 L C -1.453 175.361 176.870 -0.093 0.000 1.240 535 L CA -1.250 53.473 54.840 -0.196 0.000 0.831 535 L CB -0.468 41.331 42.059 -0.434 0.000 1.100 535 L HN 0.363 nan 8.230 nan 0.000 0.505 536 P HA 0.220 nan 4.420 nan 0.000 0.279 536 P C -0.831 176.467 177.300 -0.004 0.000 1.276 536 P CA -0.692 62.353 63.100 -0.091 0.000 0.801 536 P CB 0.608 32.296 31.700 -0.019 0.000 1.127 537 L N 0.686 121.877 121.223 -0.053 0.000 2.485 537 L HA 0.076 4.416 4.340 0.000 0.000 0.275 537 L C 1.865 178.754 176.870 0.032 0.000 1.207 537 L CA 0.108 54.940 54.840 -0.013 0.000 0.855 537 L CB -0.115 41.870 42.059 -0.123 0.000 1.114 537 L HN 0.369 nan 8.230 nan 0.000 0.485 538 R N 2.571 123.117 120.500 0.077 0.000 1.895 538 R HA 0.375 4.715 4.340 0.000 0.000 0.129 538 R C 0.398 176.698 176.300 0.000 0.000 2.021 538 R CA -0.205 55.906 56.100 0.019 0.000 1.709 538 R CB -0.273 29.990 30.300 -0.063 0.000 1.397 538 R HN 0.433 nan 8.270 nan 0.000 0.484 539 L N 3.395 124.621 121.223 0.005 0.000 2.934 539 L HA 0.140 4.480 4.340 0.000 0.000 0.233 539 L C -0.987 175.879 176.870 -0.007 0.000 1.358 539 L CA -0.188 54.651 54.840 -0.002 0.000 1.233 539 L CB -0.737 41.326 42.059 0.007 0.000 1.594 539 L HN 0.442 nan 8.230 nan 0.000 0.439 540 D N -0.839 119.521 120.400 -0.066 0.000 2.692 540 D HA 0.772 5.412 4.640 0.000 0.000 0.303 540 D C -0.983 175.117 176.300 -0.334 0.000 1.278 540 D CA -0.656 53.263 54.000 -0.134 0.000 0.852 540 D CB 1.505 42.338 40.800 0.055 0.000 1.375 540 D HN -0.014 nan 8.370 nan 0.000 0.453 541 A N -0.564 121.975 122.820 -0.470 0.000 2.572 541 A HA 0.735 5.055 4.320 0.000 0.000 0.295 541 A C -1.855 175.521 177.584 -0.346 0.000 1.072 541 A CA -0.744 50.935 52.037 -0.597 0.000 0.691 541 A CB 1.462 19.709 19.000 -1.254 0.000 1.291 541 A HN 0.664 nan 8.150 nan 0.000 0.404 542 I N 0.541 120.949 120.570 -0.270 0.000 2.533 542 I HA 0.663 4.833 4.170 0.000 0.000 0.290 542 I C -0.552 175.479 176.117 -0.144 0.000 1.056 542 I CA 0.245 61.465 61.300 -0.133 0.000 1.057 542 I CB 2.287 40.265 38.000 -0.037 0.000 1.240 542 I HN 0.563 nan 8.210 nan 0.000 0.423 543 T N 5.793 120.289 114.554 -0.097 0.000 2.797 543 T HA 0.911 5.261 4.350 0.000 0.000 0.279 543 T C -0.201 174.515 174.700 0.026 0.000 0.991 543 T CA -0.455 61.624 62.100 -0.035 0.000 0.979 543 T CB 1.396 70.277 68.868 0.021 0.000 0.943 543 T HN 0.943 nan 8.240 nan 0.000 0.444 544 G N 2.861 111.673 108.800 0.021 0.000 2.550 544 G HA2 0.600 4.560 3.960 0.000 0.000 0.293 544 G HA3 0.600 4.560 3.960 0.000 0.000 0.293 544 G C -3.414 171.495 174.900 0.014 0.000 1.402 544 G CA -1.157 43.957 45.100 0.023 0.000 0.784 544 G HN 0.393 nan 8.290 nan 0.000 0.482 545 P HA 0.298 nan 4.420 nan 0.000 0.267 545 P C 0.846 178.135 177.300 -0.018 0.000 1.205 545 P CA 0.528 63.630 63.100 0.004 0.000 0.765 545 P CB 1.349 33.048 31.700 -0.000 0.000 0.828 546 A N 3.757 126.574 122.820 -0.005 0.000 1.978 546 A HA -0.126 4.194 4.320 0.000 0.000 0.220 546 A C 0.519 178.074 177.584 -0.048 0.000 1.170 546 A CA 1.641 53.666 52.037 -0.019 0.000 0.636 546 A CB -0.692 18.317 19.000 0.015 0.000 0.810 546 A HN 0.710 nan 8.150 nan 0.000 0.448 547 E N -2.509 117.671 120.200 -0.033 0.000 2.422 547 E HA 0.451 4.802 4.350 0.000 0.000 0.280 547 E C -0.749 175.837 176.600 -0.024 0.000 1.091 547 E CA -0.881 55.495 56.400 -0.040 0.000 0.849 547 E CB 0.083 29.759 29.700 -0.039 0.000 1.353 547 E HN 0.154 nan 8.360 nan 0.000 0.449 548 E N 0.164 120.349 120.200 -0.024 0.000 2.608 548 E HA 0.228 4.578 4.350 0.000 0.000 0.259 548 E C 0.808 177.403 176.600 -0.008 0.000 0.951 548 E CA 1.682 58.073 56.400 -0.014 0.000 0.945 548 E CB -0.052 29.639 29.700 -0.014 0.000 0.916 548 E HN 0.868 nan 8.360 nan 0.000 0.477 549 G N 2.913 111.712 108.800 -0.003 0.000 2.187 549 G HA2 -0.270 3.690 3.960 0.000 0.000 0.261 549 G HA3 -0.270 3.690 3.960 0.000 0.000 0.261 549 G C 0.399 175.300 174.900 0.002 0.000 1.000 549 G CA 0.244 45.344 45.100 0.000 0.000 0.718 549 G HN 0.807 nan 8.290 nan 0.000 0.519 550 G N -1.296 107.506 108.800 0.002 0.000 2.613 550 G HA2 0.683 4.643 3.960 0.000 0.000 0.303 550 G HA3 0.683 4.643 3.960 0.000 0.000 0.303 550 G C 0.166 175.075 174.900 0.017 0.000 1.312 550 G CA -1.018 44.086 45.100 0.007 0.000 1.036 550 G HN 0.475 nan 8.290 nan 0.000 0.513 551 R N -1.003 119.512 120.500 0.025 0.000 2.560 551 R HA 0.332 4.672 4.340 0.000 0.000 0.270 551 R C -0.032 176.296 176.300 0.046 0.000 1.074 551 R CA -0.472 55.651 56.100 0.038 0.000 1.140 551 R CB 0.800 31.126 30.300 0.044 0.000 1.073 551 R HN 0.270 nan 8.270 nan 0.000 0.527 552 L N 2.063 123.321 121.223 0.058 0.000 2.397 552 L HA 0.155 4.495 4.340 0.000 0.000 0.271 552 L C 0.616 177.527 176.870 0.070 0.000 1.148 552 L CA 0.170 55.048 54.840 0.063 0.000 0.825 552 L CB 0.406 42.515 42.059 0.083 0.000 1.117 552 L HN 0.709 nan 8.230 nan 0.000 0.456 553 E N 1.047 121.278 120.200 0.052 0.000 2.312 553 E HA 0.589 4.939 4.350 0.000 0.000 0.267 553 E C -1.422 175.179 176.600 0.002 0.000 0.894 553 E CA -0.882 55.547 56.400 0.048 0.000 0.773 553 E CB 2.115 31.858 29.700 0.071 0.000 1.241 553 E HN 0.362 nan 8.360 nan 0.000 0.432 554 T N 2.551 117.082 114.554 -0.038 0.000 2.809 554 T HA 0.418 4.768 4.350 0.000 0.000 0.284 554 T C -0.197 174.344 174.700 -0.265 0.000 0.992 554 T CA -0.576 61.451 62.100 -0.122 0.000 0.957 554 T CB 0.389 69.214 68.868 -0.071 0.000 0.942 554 T HN 0.374 nan 8.240 nan 0.000 0.439 555 I N 4.299 124.647 120.570 -0.370 0.000 2.307 555 I HA 0.338 4.508 4.170 0.000 0.000 0.289 555 I C -0.231 175.612 176.117 -0.457 0.000 1.021 555 I CA -0.725 60.219 61.300 -0.593 0.000 1.224 555 I CB 0.757 38.371 38.000 -0.645 0.000 1.376 555 I HN 0.355 nan 8.210 nan 0.000 0.470 556 L N 6.033 127.001 121.223 -0.425 0.000 2.265 556 L HA 0.441 4.781 4.340 0.000 0.000 0.288 556 L C 1.119 177.760 176.870 -0.381 0.000 1.058 556 L CA -0.534 54.091 54.840 -0.358 0.000 0.809 556 L CB 0.826 42.764 42.059 -0.201 0.000 1.179 556 L HN 0.679 nan 8.230 nan 0.000 0.429 557 G N 1.740 110.360 108.800 -0.299 0.000 2.391 557 G HA2 -0.101 3.860 3.960 0.000 0.000 0.234 557 G HA3 -0.101 3.860 3.960 0.000 0.000 0.234 557 G C 0.442 175.254 174.900 -0.147 0.000 1.284 557 G CA -0.179 44.790 45.100 -0.219 0.000 0.873 557 G HN 0.864 nan 8.290 nan 0.000 0.549 558 W N 1.858 123.147 121.300 -0.019 0.000 2.321 558 W HA -0.085 4.575 4.660 -0.000 0.000 0.306 558 W C -0.080 176.415 176.519 -0.039 0.000 1.217 558 W CA 1.393 58.729 57.345 -0.016 0.000 1.257 558 W CB -0.818 28.642 29.460 -0.000 0.000 1.145 558 W HN 0.511 nan 8.180 nan 0.000 0.509 559 P HA -0.232 nan 4.420 nan 0.000 0.215 559 P C 1.812 179.143 177.300 0.052 0.000 1.153 559 P CA 1.577 64.732 63.100 0.092 0.000 0.853 559 P CB -0.324 31.405 31.700 0.049 0.000 0.788 560 L N -0.995 120.238 121.223 0.015 0.000 2.056 560 L HA -0.160 4.180 4.340 0.000 0.000 0.207 560 L C 2.234 179.101 176.870 -0.005 0.000 1.078 560 L CA 1.754 56.587 54.840 -0.011 0.000 0.749 560 L CB -0.856 41.152 42.059 -0.086 0.000 0.901 560 L HN -0.050 nan 8.230 nan 0.000 0.433 561 A N -0.412 122.399 122.820 -0.015 0.000 1.940 561 A HA -0.244 4.076 4.320 0.000 0.000 0.219 561 A C 1.908 179.450 177.584 -0.069 0.000 1.176 561 A CA 1.715 53.714 52.037 -0.063 0.000 0.631 561 A CB -0.485 18.487 19.000 -0.046 0.000 0.814 561 A HN 0.577 nan 8.150 nan 0.000 0.446 562 E N -0.986 119.226 120.200 0.020 0.000 2.511 562 E HA -0.013 4.337 4.350 0.000 0.000 0.196 562 E C 0.950 177.545 176.600 -0.008 0.000 1.066 562 E CA -0.027 56.371 56.400 -0.003 0.000 0.871 562 E CB 0.122 29.838 29.700 0.028 0.000 0.863 562 E HN 0.302 nan 8.360 nan 0.000 0.520 563 R N 0.590 121.092 120.500 0.003 0.000 2.472 563 R HA 0.070 4.410 4.340 0.000 0.000 0.279 563 R C 0.760 177.090 176.300 0.049 0.000 0.953 563 R CA 0.216 56.336 56.100 0.033 0.000 1.088 563 R CB 0.345 30.673 30.300 0.047 0.000 1.197 563 R HN 0.137 nan 8.270 nan 0.000 0.536 564 T N -1.746 112.803 114.554 -0.008 0.000 2.788 564 T HA 0.415 4.765 4.350 0.000 0.000 0.287 564 T C 0.433 175.068 174.700 -0.108 0.000 1.007 564 T CA -0.417 61.675 62.100 -0.013 0.000 1.005 564 T CB 1.718 70.543 68.868 -0.072 0.000 1.012 564 T HN -0.202 nan 8.240 nan 0.000 0.530 565 V N 1.595 121.409 119.914 -0.167 0.000 2.531 565 V HA 0.525 4.645 4.120 0.000 0.000 0.301 565 V C -0.399 175.612 176.094 -0.138 0.000 1.034 565 V CA -0.832 61.250 62.300 -0.364 0.000 0.865 565 V CB 1.735 32.966 31.823 -0.986 0.000 0.995 565 V HN 0.904 nan 8.190 nan 0.000 0.424 566 V N 6.396 126.239 119.914 -0.119 0.000 2.495 566 V HA 0.630 4.750 4.120 0.000 0.000 0.298 566 V C -0.174 175.904 176.094 -0.027 0.000 1.031 566 V CA -0.503 61.797 62.300 -0.000 0.000 0.871 566 V CB 1.714 33.516 31.823 -0.035 0.000 0.988 566 V HN 0.825 nan 8.190 nan 0.000 0.432 567 I N 2.216 122.833 120.570 0.078 0.000 2.892 567 I HA 0.767 4.937 4.170 0.000 0.000 0.306 567 I C -2.875 173.215 176.117 -0.044 0.000 1.078 567 I CA -3.014 58.264 61.300 -0.036 0.000 1.032 567 I CB 2.481 40.542 38.000 0.102 0.000 1.229 567 I HN 0.329 nan 8.210 nan 0.000 0.435 568 P HA 0.079 nan 4.420 nan 0.000 0.269 568 P C -0.495 176.852 177.300 0.078 0.000 1.209 568 P CA -0.035 62.897 63.100 -0.280 0.000 0.776 568 P CB 0.806 31.943 31.700 -0.939 0.000 0.876 569 S N 1.386 117.248 115.700 0.270 0.000 2.617 569 S HA 0.452 4.922 4.470 0.000 0.000 0.269 569 S C 1.154 176.052 174.600 0.498 0.000 1.292 569 S CA -0.088 58.377 58.200 0.442 0.000 1.010 569 S CB 0.193 63.670 63.200 0.461 0.000 0.944 569 S HN 0.409 nan 8.310 nan 0.000 0.536 570 A N 3.557 126.658 122.820 0.468 0.000 2.251 570 A HA 0.356 4.676 4.320 0.000 0.000 0.209 570 A C 0.609 178.343 177.584 0.250 0.000 1.187 570 A CA -0.076 52.184 52.037 0.373 0.000 0.823 570 A CB -0.468 18.661 19.000 0.215 0.000 0.846 570 A HN 0.786 nan 8.150 nan 0.000 0.486 571 I N 2.185 122.895 120.570 0.234 0.000 2.379 571 I HA 0.187 4.357 4.170 0.000 0.000 0.290 571 I C -2.356 173.882 176.117 0.201 0.000 1.063 571 I CA -1.784 59.615 61.300 0.165 0.000 1.351 571 I CB 0.923 38.983 38.000 0.099 0.000 1.410 571 I HN 0.066 nan 8.210 nan 0.000 0.505 572 P HA 0.224 nan 4.420 nan 0.000 0.279 572 P C -0.379 177.069 177.300 0.247 0.000 1.252 572 P CA -0.436 62.779 63.100 0.191 0.000 0.811 572 P CB 0.739 32.530 31.700 0.151 0.000 1.035 573 T N -2.352 112.315 114.554 0.189 0.000 2.934 573 T HA 0.334 4.684 4.350 0.000 0.000 0.283 573 T C -0.325 174.464 174.700 0.149 0.000 1.005 573 T CA -0.709 61.486 62.100 0.158 0.000 1.041 573 T CB 0.677 69.514 68.868 -0.050 0.000 1.042 573 T HN 0.207 nan 8.240 nan 0.000 0.505 574 D N 2.420 122.920 120.400 0.166 0.000 2.396 574 D HA 0.288 4.928 4.640 0.000 0.000 0.225 574 D C -1.350 174.992 176.300 0.070 0.000 1.121 574 D CA -2.419 51.652 54.000 0.118 0.000 0.853 574 D CB 1.679 42.557 40.800 0.130 0.000 1.043 574 D HN 0.272 nan 8.370 nan 0.000 0.500 575 P HA -0.004 nan 4.420 nan 0.000 0.233 575 P C 0.823 178.145 177.300 0.037 0.000 1.167 575 P CA 0.399 63.525 63.100 0.044 0.000 0.770 575 P CB 0.559 32.288 31.700 0.049 0.000 0.837 576 R N -1.022 119.502 120.500 0.040 0.000 2.468 576 R HA 0.195 4.535 4.340 0.000 0.000 0.280 576 R C 0.371 176.689 176.300 0.031 0.000 0.963 576 R CA -0.000 56.118 56.100 0.031 0.000 1.083 576 R CB 0.052 30.369 30.300 0.030 0.000 1.200 576 R HN -0.057 nan 8.270 nan 0.000 0.541 577 N N 0.264 118.987 118.700 0.039 0.000 2.620 577 N HA 0.042 4.782 4.740 0.000 0.000 0.277 577 N C -1.359 174.179 175.510 0.046 0.000 1.726 577 N CA -0.078 52.996 53.050 0.041 0.000 0.840 577 N CB 0.855 39.371 38.487 0.048 0.000 1.379 577 N HN -0.205 nan 8.380 nan 0.000 0.506 578 V N 0.536 120.465 119.914 0.025 0.000 2.485 578 V HA 0.392 4.512 4.120 0.000 0.000 0.287 578 V C 1.564 177.658 176.094 0.001 0.000 1.022 578 V CA 1.330 63.632 62.300 0.004 0.000 1.067 578 V CB 0.596 32.414 31.823 -0.009 0.000 0.967 578 V HN 0.667 nan 8.190 nan 0.000 0.479 579 G N 3.660 112.459 108.800 -0.002 0.000 2.201 579 G HA2 -0.114 3.846 3.960 0.000 0.000 0.212 579 G HA3 -0.114 3.846 3.960 0.000 0.000 0.212 579 G C 0.492 175.407 174.900 0.025 0.000 0.994 579 G CA -0.212 44.884 45.100 -0.006 0.000 0.644 579 G HN 1.252 nan 8.290 nan 0.000 0.508 580 G N -0.360 108.482 108.800 0.070 0.000 2.562 580 G HA2 0.508 4.468 3.960 0.000 0.000 0.275 580 G HA3 0.508 4.468 3.960 0.000 0.000 0.275 580 G C -0.621 174.356 174.900 0.129 0.000 1.196 580 G CA 0.049 45.196 45.100 0.077 0.000 0.908 580 G HN 0.137 nan 8.290 nan 0.000 0.524 581 D N -0.915 119.505 120.400 0.033 0.000 2.283 581 D HA 0.273 4.913 4.640 0.000 0.000 0.248 581 D C 0.287 176.441 176.300 -0.244 0.000 1.072 581 D CA -0.461 53.517 54.000 -0.036 0.000 0.929 581 D CB 1.736 42.501 40.800 -0.059 0.000 1.182 581 D HN 0.170 nan 8.370 nan 0.000 0.433 582 L N 2.039 122.941 121.223 -0.535 0.000 2.477 582 L HA 0.092 4.432 4.340 0.000 0.000 0.272 582 L C -0.185 176.453 176.870 -0.387 0.000 1.157 582 L CA -0.010 54.323 54.840 -0.845 0.000 0.889 582 L CB 0.009 41.543 42.059 -0.875 0.000 1.158 582 L HN 0.189 nan 8.230 nan 0.000 0.473 583 D N 7.326 127.544 120.400 -0.303 0.000 2.336 583 D HA 0.241 4.881 4.640 0.000 0.000 0.249 583 D C -1.756 174.455 176.300 -0.148 0.000 1.213 583 D CA -2.071 51.828 54.000 -0.169 0.000 0.870 583 D CB 1.502 42.235 40.800 -0.111 0.000 1.076 583 D HN 0.382 nan 8.370 nan 0.000 0.483 584 P HA -0.199 nan 4.420 nan 0.000 0.217 584 P C 1.131 178.390 177.300 -0.068 0.000 1.148 584 P CA 1.308 64.353 63.100 -0.092 0.000 0.834 584 P CB 0.055 31.715 31.700 -0.066 0.000 0.783 585 S N -1.371 114.294 115.700 -0.058 0.000 2.555 585 S HA -0.058 4.412 4.470 0.000 0.000 0.230 585 S C 1.732 176.312 174.600 -0.035 0.000 0.978 585 S CA 0.969 59.145 58.200 -0.039 0.000 0.934 585 S CB -1.228 61.953 63.200 -0.032 0.000 0.766 585 S HN 0.260 nan 8.310 nan 0.000 0.533 586 S N 0.608 116.279 115.700 -0.049 0.000 2.575 586 S HA 0.343 4.813 4.470 0.000 0.000 0.215 586 S C 0.395 174.983 174.600 -0.021 0.000 0.966 586 S CA -0.637 57.544 58.200 -0.031 0.000 0.911 586 S CB -0.651 62.523 63.200 -0.042 0.000 0.780 586 S HN 0.548 nan 8.310 nan 0.000 0.514 587 I N 3.343 123.892 120.570 -0.035 0.000 2.322 587 I HA 0.311 4.481 4.170 0.000 0.000 0.292 587 I C -2.540 173.574 176.117 -0.004 0.000 1.060 587 I CA -2.486 58.802 61.300 -0.020 0.000 1.309 587 I CB 0.788 38.764 38.000 -0.040 0.000 1.415 587 I HN -0.033 nan 8.210 nan 0.000 0.492 588 P HA 0.013 nan 4.420 nan 0.000 0.262 588 P C 0.144 177.442 177.300 -0.004 0.000 1.199 588 P CA -0.001 63.103 63.100 0.007 0.000 0.763 588 P CB 0.497 32.208 31.700 0.018 0.000 0.790 589 D N 2.819 123.213 120.400 -0.011 0.000 2.203 589 D HA -0.189 4.451 4.640 0.000 0.000 0.199 589 D C 1.460 177.745 176.300 -0.025 0.000 0.997 589 D CA 1.494 55.485 54.000 -0.016 0.000 0.863 589 D CB 0.058 40.849 40.800 -0.015 0.000 0.928 589 D HN 0.463 nan 8.370 nan 0.000 0.458 590 K N 0.273 120.655 120.400 -0.028 0.000 2.097 590 K HA -0.146 4.174 4.320 0.000 0.000 0.206 590 K C 2.082 178.643 176.600 -0.065 0.000 1.049 590 K CA 0.957 57.217 56.287 -0.044 0.000 0.933 590 K CB -0.032 32.442 32.500 -0.044 0.000 0.717 590 K HN 0.188 nan 8.250 nan 0.000 0.442 591 E N 0.994 121.166 120.200 -0.046 0.000 2.106 591 E HA -0.253 4.097 4.350 0.000 0.000 0.192 591 E C 2.120 178.675 176.600 -0.075 0.000 0.984 591 E CA 1.013 57.379 56.400 -0.057 0.000 0.806 591 E CB 0.122 29.839 29.700 0.027 0.000 0.750 591 E HN 0.106 nan 8.360 nan 0.000 0.458 592 Q N 0.457 120.238 119.800 -0.032 0.000 2.181 592 Q HA -0.119 4.221 4.340 0.000 0.000 0.205 592 Q C 1.780 177.749 176.000 -0.053 0.000 0.980 592 Q CA 1.813 57.603 55.803 -0.021 0.000 0.862 592 Q CB -0.370 28.364 28.738 -0.007 0.000 0.905 592 Q HN 0.366 nan 8.270 nan 0.000 0.429 593 A N 0.413 123.191 122.820 -0.070 0.000 1.969 593 A HA -0.034 4.286 4.320 0.000 0.000 0.218 593 A C 1.770 179.288 177.584 -0.110 0.000 1.169 593 A CA 1.267 53.263 52.037 -0.069 0.000 0.635 593 A CB -0.689 18.277 19.000 -0.056 0.000 0.810 593 A HN 0.622 nan 8.150 nan 0.000 0.445 594 I N -4.505 115.936 120.570 -0.215 0.000 3.891 594 I HA 0.302 4.472 4.170 0.000 0.000 0.331 594 I C 0.415 176.267 176.117 -0.441 0.000 1.406 594 I CA 0.251 61.331 61.300 -0.366 0.000 1.139 594 I CB 0.630 38.152 38.000 -0.797 0.000 1.056 594 I HN -0.031 nan 8.210 nan 0.000 0.399 595 S N 1.752 117.263 115.700 -0.316 0.000 2.574 595 S HA 0.521 4.991 4.470 0.000 0.000 0.242 595 S C 0.960 175.577 174.600 0.029 0.000 0.982 595 S CA -0.316 57.653 58.200 -0.385 0.000 0.977 595 S CB 0.064 63.147 63.200 -0.195 0.000 0.814 595 S HN 0.583 nan 8.310 nan 0.000 0.464 596 A N 1.482 124.327 122.820 0.042 0.000 2.407 596 A HA 0.583 4.903 4.320 0.000 0.000 0.248 596 A C -0.036 177.640 177.584 0.153 0.000 1.082 596 A CA -0.086 52.003 52.037 0.087 0.000 0.785 596 A CB 0.151 19.175 19.000 0.040 0.000 1.020 596 A HN 0.510 nan 8.150 nan 0.000 0.489 597 L N 2.361 123.620 121.223 0.060 0.000 2.344 597 L HA 0.447 4.787 4.340 0.000 0.000 0.272 597 L C -1.941 174.806 176.870 -0.205 0.000 1.035 597 L CA -1.944 52.867 54.840 -0.048 0.000 0.807 597 L CB 1.062 43.069 42.059 -0.086 0.000 1.237 597 L HN 0.501 nan 8.230 nan 0.000 0.442 598 P HA 0.077 nan 4.420 nan 0.000 0.272 598 P C -1.156 175.758 177.300 -0.643 0.000 1.223 598 P CA -0.400 62.464 63.100 -0.394 0.000 0.784 598 P CB 0.427 31.911 31.700 -0.360 0.000 0.923 599 D N 1.259 121.433 120.400 -0.377 0.000 2.338 599 D HA 0.089 4.730 4.640 0.000 0.000 0.255 599 D C -0.736 175.429 176.300 -0.226 0.000 1.237 599 D CA -0.015 53.801 54.000 -0.307 0.000 0.883 599 D CB -0.172 40.544 40.800 -0.140 0.000 1.087 599 D HN 0.102 nan 8.370 nan 0.000 0.485 600 Y N 1.526 121.812 120.300 -0.022 0.000 2.301 600 Y HA 0.458 5.008 4.550 0.000 0.000 0.325 600 Y C 0.970 176.866 175.900 -0.007 0.000 1.203 600 Y CA -1.460 56.633 58.100 -0.012 0.000 1.255 600 Y CB 0.631 39.121 38.460 0.050 0.000 1.232 600 Y HN 0.366 nan 8.280 nan 0.000 0.501 601 A N 1.176 124.071 122.820 0.125 0.000 2.425 601 A HA 0.389 4.709 4.320 0.000 0.000 0.249 601 A C 0.743 178.437 177.584 0.185 0.000 1.084 601 A CA 0.139 52.230 52.037 0.090 0.000 0.781 601 A CB -0.055 18.947 19.000 0.004 0.000 1.019 601 A HN 0.872 nan 8.150 nan 0.000 0.490 602 S N 0.634 116.431 115.700 0.162 0.000 2.559 602 S HA 0.226 4.696 4.470 0.000 0.000 0.226 602 S C 0.283 174.970 174.600 0.145 0.000 1.000 602 S CA -0.312 57.981 58.200 0.156 0.000 0.948 602 S CB 0.176 63.439 63.200 0.105 0.000 0.870 602 S HN 0.684 nan 8.310 nan 0.000 0.497 603 Q N 1.437 121.339 119.800 0.170 0.000 2.413 603 Q HA 0.577 4.917 4.340 0.000 0.000 0.276 603 Q C -3.049 173.065 176.000 0.190 0.000 1.099 603 Q CA -2.216 53.664 55.803 0.129 0.000 0.814 603 Q CB 1.230 30.021 28.738 0.087 0.000 1.379 603 Q HN 0.083 nan 8.270 nan 0.000 0.436 604 P HA 0.072 nan 4.420 nan 0.000 0.270 604 P C 0.068 177.459 177.300 0.150 0.000 1.227 604 P CA 0.071 63.200 63.100 0.049 0.000 0.788 604 P CB 0.413 32.089 31.700 -0.040 0.000 0.926 605 G N 0.000 108.908 108.800 0.181 0.000 5.446 605 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 605 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 605 G CA 0.000 45.193 45.100 0.156 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925