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 1xfa_1_B DATA FIRST_RESID 390 DATA SEQUENCE TGIIMENVTA FWEEGFGELL EKXXXXXXXX XXXXXXXXXS FSHLCLVGNP DATA SEQUENCE VLKNINLNIE KGEMLAITGS TGSGKTSLLM LILGELEASE GIIKHSGRVS DATA SEQUENCE FCSQFSWIMP GTIKENIIRG VSYDEYRYKS VVKACQLQQD ITKFAEQDNT DATA SEQUENCE VLGEGGVTLS GGQRARISLA RAVYKDADLY LLDSPFGYLD VFTEEQVFES DATA SEQUENCE CVCKLMANKT RILVTSKMEH LRKADKILIL HQGSSYFYGT FSELQSLRPD DATA SEQUENCE FSSKLMGYDT FDQFTEERRS SILTETLRRF S 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 390 T HA 0.000 nan 4.350 nan 0.000 0.228 390 T C 0.000 174.748 174.700 0.080 0.000 1.109 390 T CA 0.000 62.141 62.100 0.068 0.000 1.349 390 T CB 0.000 68.905 68.868 0.062 0.000 0.612 391 G N 0.161 109.006 108.800 0.075 0.000 2.535 391 G HA2 0.653 4.613 3.960 -0.000 0.000 0.282 391 G HA3 0.653 4.613 3.960 -0.000 0.000 0.282 391 G C -0.854 174.106 174.900 0.100 0.000 1.350 391 G CA -0.417 44.732 45.100 0.081 0.000 1.039 391 G HN 0.911 nan 8.290 nan 0.000 0.509 392 I N -0.792 119.837 120.570 0.098 0.000 2.569 392 I HA 0.584 4.754 4.170 -0.000 0.000 0.290 392 I C -1.275 174.892 176.117 0.083 0.000 1.088 392 I CA -0.962 60.406 61.300 0.113 0.000 1.047 392 I CB 1.812 39.871 38.000 0.099 0.000 1.237 392 I HN 0.289 nan 8.210 nan 0.000 0.421 393 I N 7.492 128.103 120.570 0.068 0.000 2.582 393 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 393 I C -1.001 175.118 176.117 0.003 0.000 1.066 393 I CA -0.605 60.711 61.300 0.026 0.000 1.053 393 I CB 2.288 40.296 38.000 0.013 0.000 1.241 393 I HN 0.474 nan 8.210 nan 0.000 0.421 394 M N 5.400 124.979 119.600 -0.035 0.000 2.067 394 M HA 0.346 4.826 4.480 -0.000 0.000 0.286 394 M C -1.106 175.140 176.300 -0.091 0.000 0.922 394 M CA -0.384 54.883 55.300 -0.056 0.000 0.937 394 M CB 1.769 34.334 32.600 -0.059 0.000 1.550 394 M HN 0.433 nan 8.290 nan 0.000 0.433 395 E N 2.917 123.072 120.200 -0.074 0.000 2.081 395 E HA 0.177 4.527 4.350 -0.000 0.000 0.281 395 E C -0.199 176.354 176.600 -0.078 0.000 0.986 395 E CA -0.408 55.945 56.400 -0.080 0.000 0.796 395 E CB 0.701 30.366 29.700 -0.058 0.000 1.085 395 E HN 0.540 nan 8.360 nan 0.000 0.398 396 N N 2.363 121.009 118.700 -0.090 0.000 2.678 396 N HA -0.184 4.556 4.740 -0.000 0.000 0.268 396 N C -1.048 174.413 175.510 -0.083 0.000 1.010 396 N CA 0.187 53.188 53.050 -0.082 0.000 0.784 396 N CB -0.311 38.138 38.487 -0.064 0.000 0.905 396 N HN 0.143 nan 8.380 nan 0.000 0.552 397 V N 1.213 121.069 119.914 -0.096 0.000 2.644 397 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 397 V C 0.851 176.859 176.094 -0.143 0.000 1.053 397 V CA -0.066 62.168 62.300 -0.109 0.000 0.987 397 V CB 2.025 33.787 31.823 -0.102 0.000 1.006 397 V HN 0.347 nan 8.190 nan 0.000 0.472 398 T N 2.716 117.154 114.554 -0.193 0.000 2.993 398 T HA 0.742 5.092 4.350 -0.000 0.000 0.312 398 T C -0.657 173.780 174.700 -0.439 0.000 1.115 398 T CA -0.243 61.672 62.100 -0.309 0.000 1.027 398 T CB 1.802 70.477 68.868 -0.321 0.000 1.116 398 T HN 1.050 nan 8.240 nan 0.000 0.464 399 A N 2.196 124.680 122.820 -0.560 0.000 2.515 399 A HA 0.966 5.286 4.320 -0.000 0.000 0.296 399 A C -1.813 175.339 177.584 -0.721 0.000 1.094 399 A CA -0.655 51.042 52.037 -0.566 0.000 0.718 399 A CB 1.147 19.896 19.000 -0.419 0.000 1.307 399 A HN 0.606 nan 8.150 nan 0.000 0.408 400 F N -1.006 118.849 119.950 -0.158 0.000 2.598 400 F HA 0.577 5.104 4.527 -0.000 0.000 0.327 400 F C -0.533 175.197 175.800 -0.117 0.000 1.057 400 F CA -0.587 57.371 58.000 -0.069 0.000 0.957 400 F CB 1.231 40.238 39.000 0.012 0.000 1.278 400 F HN 0.630 nan 8.300 nan 0.000 0.484 401 W N 2.460 123.866 121.300 0.175 0.000 2.446 401 W HA 0.296 4.956 4.660 -0.000 0.000 0.316 401 W C -0.065 176.518 176.519 0.106 0.000 1.376 401 W CA 0.107 57.527 57.345 0.125 0.000 1.300 401 W CB 0.233 29.813 29.460 0.200 0.000 1.351 401 W HN 0.147 nan 8.180 nan 0.000 0.530 402 E N 2.803 123.162 120.200 0.265 0.000 2.199 402 E HA 0.084 4.434 4.350 -0.000 0.000 0.269 402 E C -0.201 176.533 176.600 0.224 0.000 0.899 402 E CA -0.982 55.531 56.400 0.188 0.000 0.772 402 E CB 1.375 31.123 29.700 0.079 0.000 1.155 402 E HN 0.602 nan 8.360 nan 0.000 0.408 403 E N 0.756 121.055 120.200 0.166 0.000 2.653 403 E HA 0.086 4.436 4.350 -0.000 0.000 0.264 403 E C 0.752 177.415 176.600 0.105 0.000 0.949 403 E CA 0.785 57.264 56.400 0.131 0.000 0.953 403 E CB 0.151 29.899 29.700 0.080 0.000 0.925 403 E HN 0.687 nan 8.360 nan 0.000 0.475 404 G N 3.556 112.397 108.800 0.068 0.000 2.399 404 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.216 404 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.216 404 G C 0.488 175.390 174.900 0.003 0.000 1.096 404 G CA 0.121 45.233 45.100 0.020 0.000 0.650 404 G HN 0.652 nan 8.290 nan 0.000 0.512 405 F N 3.058 122.966 119.950 -0.071 0.000 2.250 405 F HA 0.193 4.720 4.527 -0.000 0.000 0.301 405 F C 2.271 177.965 175.800 -0.177 0.000 1.077 405 F CA 2.540 60.465 58.000 -0.126 0.000 1.348 405 F CB -0.307 38.599 39.000 -0.156 0.000 1.040 405 F HN 0.300 nan 8.300 nan 0.000 0.509 406 G N -0.602 108.053 108.800 -0.242 0.000 2.551 406 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 406 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 406 G C 1.421 175.723 174.900 -0.998 0.000 1.137 406 G CA 0.405 44.949 45.100 -0.927 0.000 0.798 406 G HN 0.319 nan 8.290 nan 0.000 0.536 407 E N 0.478 120.376 120.200 -0.503 0.000 2.170 407 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 407 E C 2.378 178.840 176.600 -0.231 0.000 0.981 407 E CA -0.099 56.136 56.400 -0.275 0.000 0.830 407 E CB -0.424 29.192 29.700 -0.141 0.000 0.775 407 E HN 0.332 nan 8.360 nan 0.000 0.470 408 L N 0.970 122.035 121.223 -0.263 0.000 2.005 408 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 408 L C 2.092 178.797 176.870 -0.275 0.000 1.072 408 L CA 1.369 56.068 54.840 -0.234 0.000 0.744 408 L CB -0.801 41.124 42.059 -0.223 0.000 0.895 408 L HN 0.132 nan 8.230 nan 0.000 0.433 409 L N 0.102 121.066 121.223 -0.431 0.000 2.551 409 L HA -0.155 4.185 4.340 -0.000 0.000 0.230 409 L C 1.449 178.231 176.870 -0.146 0.000 1.163 409 L CA 0.621 55.262 54.840 -0.333 0.000 0.826 409 L CB -0.320 41.476 42.059 -0.439 0.000 0.943 409 L HN 0.360 nan 8.230 nan 0.000 0.452 410 E N 0.064 120.178 120.200 -0.143 0.000 2.349 410 E HA 0.109 4.459 4.350 -0.000 0.000 0.201 410 E C -0.210 176.328 176.600 -0.103 0.000 1.087 410 E CA 0.049 56.413 56.400 -0.059 0.000 1.128 410 E CB 0.383 30.076 29.700 -0.011 0.000 1.188 410 E HN 0.233 nan 8.360 nan 0.000 0.445 430 F N 2.371 122.216 119.950 -0.175 0.000 2.171 430 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 430 F C 2.879 178.561 175.800 -0.197 0.000 1.090 430 F CA 1.771 59.612 58.000 -0.265 0.000 1.293 430 F CB -0.847 38.077 39.000 -0.128 0.000 1.013 430 F HN 0.701 nan 8.300 nan 0.000 0.486 431 S N -0.966 114.741 115.700 0.012 0.000 2.387 431 S HA -0.259 4.211 4.470 -0.000 0.000 0.230 431 S C 1.861 176.397 174.600 -0.106 0.000 1.035 431 S CA 1.644 59.802 58.200 -0.070 0.000 1.014 431 S CB -0.878 62.220 63.200 -0.170 0.000 0.836 431 S HN 0.423 nan 8.310 nan 0.000 0.466 432 H N 1.441 120.472 119.070 -0.064 0.000 2.423 432 H HA 0.202 4.758 4.556 -0.000 0.000 0.297 432 H C 2.127 177.397 175.328 -0.096 0.000 1.075 432 H CA 1.231 57.233 56.048 -0.077 0.000 1.342 432 H CB -0.330 29.373 29.762 -0.098 0.000 1.395 432 H HN 0.378 nan 8.280 nan 0.000 0.530 433 L N -0.706 120.479 121.223 -0.063 0.000 2.072 433 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 433 L C 2.761 179.627 176.870 -0.007 0.000 1.079 433 L CA 0.703 55.438 54.840 -0.175 0.000 0.752 433 L CB -0.289 41.353 42.059 -0.694 0.000 0.906 433 L HN 0.239 nan 8.230 nan 0.000 0.436 434 C N -0.536 118.792 119.300 0.046 0.000 2.446 434 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 434 C C 2.689 177.731 174.990 0.087 0.000 1.275 434 C CA 0.237 59.344 59.018 0.148 0.000 1.727 434 C CB -0.627 27.206 27.740 0.155 0.000 2.010 434 C HN 0.367 nan 8.230 nan 0.000 0.486 435 L N 0.542 121.796 121.223 0.052 0.000 1.988 435 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 435 L C 2.588 179.479 176.870 0.035 0.000 1.071 435 L CA 1.741 56.604 54.840 0.039 0.000 0.744 435 L CB -0.930 41.154 42.059 0.043 0.000 0.893 435 L HN 0.146 nan 8.230 nan 0.000 0.433 436 V N -0.069 119.874 119.914 0.048 0.000 2.453 436 V HA -0.172 3.948 4.120 -0.000 0.000 0.252 436 V C 1.775 177.881 176.094 0.021 0.000 1.068 436 V CA 1.553 63.873 62.300 0.034 0.000 1.070 436 V CB -1.343 30.502 31.823 0.036 0.000 0.664 436 V HN 0.765 nan 8.190 nan 0.000 0.461 437 G N 0.417 109.242 108.800 0.042 0.000 2.132 437 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.228 437 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.228 437 G C -0.062 174.903 174.900 0.109 0.000 1.000 437 G CA 0.106 45.202 45.100 -0.006 0.000 0.693 437 G HN 0.514 nan 8.290 nan 0.000 0.515 438 N N 1.745 120.580 118.700 0.224 0.000 2.492 438 N HA 0.331 5.071 4.740 -0.000 0.000 0.260 438 N C -2.164 173.678 175.510 0.552 0.000 1.215 438 N CA -0.544 52.698 53.050 0.321 0.000 0.923 438 N CB 1.126 39.754 38.487 0.235 0.000 1.092 438 N HN 0.283 nan 8.380 nan 0.000 0.448 439 P HA 0.040 nan 4.420 nan 0.000 0.278 439 P C 0.655 178.064 177.300 0.180 0.000 1.238 439 P CA -0.312 62.935 63.100 0.246 0.000 0.794 439 P CB 1.511 33.205 31.700 -0.009 0.000 0.955 440 V N 3.437 123.324 119.914 -0.045 0.000 2.599 440 V HA 0.119 4.239 4.120 -0.000 0.000 0.245 440 V C 0.692 176.746 176.094 -0.065 0.000 1.046 440 V CA 1.203 63.448 62.300 -0.092 0.000 1.065 440 V CB -0.306 31.179 31.823 -0.564 0.000 0.703 440 V HN 0.350 nan 8.190 nan 0.000 0.464 441 L N 0.545 121.675 121.223 -0.155 0.000 2.388 441 L HA 0.583 4.923 4.340 -0.000 0.000 0.264 441 L C -0.743 176.033 176.870 -0.156 0.000 0.998 441 L CA -0.482 54.287 54.840 -0.118 0.000 0.817 441 L CB 2.148 44.124 42.059 -0.138 0.000 1.338 441 L HN -0.029 nan 8.230 nan 0.000 0.414 442 K N 2.017 122.360 120.400 -0.096 0.000 2.553 442 K HA 0.356 4.676 4.320 -0.000 0.000 0.250 442 K C -0.893 175.666 176.600 -0.069 0.000 0.953 442 K CA -0.567 55.659 56.287 -0.101 0.000 0.800 442 K CB 1.263 33.733 32.500 -0.051 0.000 1.243 442 K HN 0.695 nan 8.250 nan 0.000 0.435 443 N N 3.106 121.755 118.700 -0.085 0.000 2.688 443 N HA -0.196 4.543 4.740 -0.000 0.000 0.258 443 N C -0.691 174.776 175.510 -0.072 0.000 1.016 443 N CA 0.262 53.270 53.050 -0.070 0.000 0.747 443 N CB -0.589 37.870 38.487 -0.047 0.000 0.895 443 N HN 0.378 nan 8.380 nan 0.000 0.543 444 I N 0.973 121.491 120.570 -0.086 0.000 2.371 444 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 444 I C 0.307 176.347 176.117 -0.128 0.000 1.028 444 I CA 0.083 61.332 61.300 -0.085 0.000 1.345 444 I CB 0.817 38.774 38.000 -0.071 0.000 1.407 444 I HN 0.258 nan 8.210 nan 0.000 0.501 445 N N 7.636 126.219 118.700 -0.194 0.000 2.410 445 N HA 0.668 5.408 4.740 -0.000 0.000 0.287 445 N C -1.223 173.910 175.510 -0.629 0.000 1.044 445 N CA -0.425 52.436 53.050 -0.314 0.000 0.881 445 N CB 2.879 41.191 38.487 -0.292 0.000 1.405 445 N HN 0.365 nan 8.380 nan 0.000 0.490 446 L N 0.116 121.038 121.223 -0.502 0.000 2.556 446 L HA 0.628 4.968 4.340 -0.000 0.000 0.257 446 L C -1.007 175.771 176.870 -0.153 0.000 0.955 446 L CA -0.799 53.702 54.840 -0.566 0.000 0.850 446 L CB 1.729 43.720 42.059 -0.113 0.000 1.398 446 L HN 0.345 nan 8.230 nan 0.000 0.412 447 N N 1.761 120.501 118.700 0.067 0.000 2.549 447 N HA 0.740 5.480 4.740 -0.000 0.000 0.281 447 N C -1.660 173.959 175.510 0.180 0.000 1.084 447 N CA -0.425 52.691 53.050 0.109 0.000 0.862 447 N CB 1.115 39.652 38.487 0.083 0.000 1.333 447 N HN 0.662 nan 8.380 nan 0.000 0.523 448 I N 1.990 122.642 120.570 0.137 0.000 2.378 448 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 448 I C 0.265 176.439 176.117 0.095 0.000 0.992 448 I CA -0.600 60.777 61.300 0.128 0.000 1.154 448 I CB 1.445 39.523 38.000 0.130 0.000 1.315 448 I HN 0.507 nan 8.210 nan 0.000 0.448 449 E N 5.210 125.461 120.200 0.085 0.000 2.301 449 E HA 0.227 4.577 4.350 -0.000 0.000 0.275 449 E C -0.379 176.260 176.600 0.065 0.000 1.030 449 E CA -0.843 55.597 56.400 0.068 0.000 0.852 449 E CB 1.224 30.959 29.700 0.058 0.000 1.060 449 E HN 0.342 nan 8.360 nan 0.000 0.401 450 K N 0.929 121.365 120.400 0.060 0.000 2.543 450 K HA -0.051 4.269 4.320 -0.000 0.000 0.279 450 K C 0.952 177.584 176.600 0.054 0.000 1.001 450 K CA 0.884 57.207 56.287 0.060 0.000 1.088 450 K CB -0.105 32.426 32.500 0.052 0.000 0.863 450 K HN 0.915 nan 8.250 nan 0.000 0.488 451 G N 1.702 110.537 108.800 0.059 0.000 2.195 451 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 451 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 451 G C -0.095 174.830 174.900 0.042 0.000 0.984 451 G CA -0.053 45.073 45.100 0.043 0.000 0.633 451 G HN 0.648 nan 8.290 nan 0.000 0.525 452 E N 0.215 120.449 120.200 0.056 0.000 2.349 452 E HA 0.531 4.881 4.350 -0.000 0.000 0.265 452 E C 0.070 176.712 176.600 0.071 0.000 1.064 452 E CA -0.453 55.983 56.400 0.060 0.000 0.886 452 E CB 0.961 30.703 29.700 0.071 0.000 1.036 452 E HN 0.205 nan 8.360 nan 0.000 0.413 453 M N 3.888 123.529 119.600 0.070 0.000 2.125 453 M HA 0.239 4.719 4.480 -0.000 0.000 0.321 453 M C -1.741 174.624 176.300 0.108 0.000 0.983 453 M CA -0.990 54.362 55.300 0.087 0.000 0.934 453 M CB 0.872 33.512 32.600 0.067 0.000 1.542 453 M HN 0.377 nan 8.290 nan 0.000 0.424 454 L N 5.291 126.590 121.223 0.127 0.000 2.275 454 L HA 0.696 5.036 4.340 -0.000 0.000 0.288 454 L C -0.693 176.271 176.870 0.157 0.000 1.046 454 L CA 0.090 55.014 54.840 0.140 0.000 0.805 454 L CB 1.286 43.439 42.059 0.157 0.000 1.193 454 L HN 0.779 nan 8.230 nan 0.000 0.426 455 A N 7.007 129.921 122.820 0.157 0.000 2.260 455 A HA 0.676 4.996 4.320 -0.000 0.000 0.314 455 A C -0.469 177.218 177.584 0.173 0.000 1.257 455 A CA -0.477 51.663 52.037 0.172 0.000 0.871 455 A CB 0.014 19.114 19.000 0.167 0.000 1.166 455 A HN 0.711 nan 8.150 nan 0.000 0.522 456 I N 1.863 122.537 120.570 0.175 0.000 2.412 456 I HA 0.614 4.784 4.170 -0.000 0.000 0.296 456 I C 0.530 176.743 176.117 0.160 0.000 0.987 456 I CA -0.202 61.201 61.300 0.171 0.000 1.180 456 I CB 2.158 40.257 38.000 0.164 0.000 1.340 456 I HN 0.698 nan 8.210 nan 0.000 0.455 457 T N 2.926 117.573 114.554 0.154 0.000 2.711 457 T HA 0.838 5.188 4.350 -0.000 0.000 0.302 457 T C -0.807 173.971 174.700 0.130 0.000 1.373 457 T CA 0.000 62.185 62.100 0.141 0.000 1.000 457 T CB 1.903 70.859 68.868 0.146 0.000 1.483 457 T HN 1.089 nan 8.240 nan 0.000 0.499 458 G N 0.937 109.809 108.800 0.121 0.000 2.356 458 G HA2 0.416 4.376 3.960 -0.000 0.000 0.300 458 G HA3 0.416 4.376 3.960 -0.000 0.000 0.300 458 G C -0.448 174.518 174.900 0.110 0.000 1.331 458 G CA 0.102 45.263 45.100 0.101 0.000 0.905 458 G HN 1.619 nan 8.290 nan 0.000 0.587 459 S N -0.629 115.144 115.700 0.121 0.000 2.559 459 S HA 0.447 4.917 4.470 -0.000 0.000 0.282 459 S C 1.052 175.740 174.600 0.147 0.000 1.336 459 S CA 0.887 59.174 58.200 0.145 0.000 1.037 459 S CB 0.851 64.237 63.200 0.310 0.000 0.853 459 S HN 2.232 nan 8.310 nan 0.000 0.523 460 T N -0.709 113.914 114.554 0.116 0.000 2.932 460 T HA 0.437 4.787 4.350 -0.000 0.000 0.312 460 T C 1.261 176.032 174.700 0.118 0.000 1.071 460 T CA 0.139 62.300 62.100 0.101 0.000 1.128 460 T CB -0.295 68.617 68.868 0.073 0.000 0.984 460 T HN 2.310 nan 8.240 nan 0.000 0.549 461 G N 2.124 110.995 108.800 0.119 0.000 2.338 461 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.296 461 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.296 461 G C 0.581 175.570 174.900 0.147 0.000 1.040 461 G CA 0.564 45.746 45.100 0.137 0.000 1.004 461 G HN 1.738 nan 8.290 nan 0.000 0.509 462 S N -1.654 114.135 115.700 0.147 0.000 2.539 462 S HA 0.488 4.958 4.470 -0.000 0.000 0.221 462 S C 1.783 176.463 174.600 0.133 0.000 0.987 462 S CA 0.848 59.135 58.200 0.145 0.000 0.929 462 S CB 0.888 64.194 63.200 0.176 0.000 0.832 462 S HN 2.259 nan 8.310 nan 0.000 0.492 463 G N 1.675 110.557 108.800 0.136 0.000 2.154 463 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.186 463 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.186 463 G C 0.700 175.662 174.900 0.103 0.000 1.000 463 G CA 0.167 45.335 45.100 0.113 0.000 0.664 463 G HN 0.444 nan 8.290 nan 0.000 0.513 464 K N -0.039 120.432 120.400 0.118 0.000 1.978 464 K HA -0.071 4.249 4.320 -0.000 0.000 0.214 464 K C 2.486 179.157 176.600 0.119 0.000 1.049 464 K CA 1.952 58.311 56.287 0.120 0.000 0.939 464 K CB -0.570 32.008 32.500 0.128 0.000 0.721 464 K HN 0.255 nan 8.250 nan 0.000 0.441 465 T N 1.200 115.831 114.554 0.127 0.000 2.778 465 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 465 T C 2.130 176.891 174.700 0.101 0.000 1.050 465 T CA 1.479 63.660 62.100 0.134 0.000 1.137 465 T CB -0.187 68.759 68.868 0.131 0.000 0.860 465 T HN 0.154 nan 8.240 nan 0.000 0.468 466 S N 0.975 116.741 115.700 0.110 0.000 2.357 466 S HA 0.011 4.481 4.470 -0.000 0.000 0.221 466 S C 1.917 176.549 174.600 0.052 0.000 1.031 466 S CA 0.558 58.848 58.200 0.152 0.000 0.982 466 S CB -0.462 62.829 63.200 0.151 0.000 0.853 466 S HN 0.332 nan 8.310 nan 0.000 0.458 467 L N 1.541 122.782 121.223 0.031 0.000 2.081 467 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 467 L C 1.823 178.691 176.870 -0.003 0.000 1.080 467 L CA 1.569 56.411 54.840 0.004 0.000 0.754 467 L CB -0.624 41.457 42.059 0.037 0.000 0.893 467 L HN 0.190 nan 8.230 nan 0.000 0.433 468 L N -1.312 119.920 121.223 0.015 0.000 2.027 468 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 468 L C 2.433 179.225 176.870 -0.131 0.000 1.074 468 L CA 1.657 56.480 54.840 -0.028 0.000 0.745 468 L CB -0.832 41.247 42.059 0.034 0.000 0.898 468 L HN 0.265 nan 8.230 nan 0.000 0.433 469 M N -1.504 118.032 119.600 -0.106 0.000 2.267 469 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 469 M C 2.279 178.533 176.300 -0.077 0.000 1.063 469 M CA 1.337 56.577 55.300 -0.101 0.000 1.090 469 M CB -1.137 31.533 32.600 0.116 0.000 1.392 469 M HN 0.222 nan 8.290 nan 0.000 0.422 470 L N 0.735 121.911 121.223 -0.078 0.000 1.994 470 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 470 L C 2.232 179.068 176.870 -0.057 0.000 1.071 470 L CA 1.732 56.514 54.840 -0.096 0.000 0.745 470 L CB -0.663 41.333 42.059 -0.105 0.000 0.892 470 L HN 0.186 nan 8.230 nan 0.000 0.431 471 I N -1.060 119.478 120.570 -0.054 0.000 2.264 471 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 471 I C 2.182 178.268 176.117 -0.050 0.000 1.111 471 I CA 1.153 62.425 61.300 -0.046 0.000 1.382 471 I CB -0.318 37.612 38.000 -0.117 0.000 1.060 471 I HN 0.246 nan 8.210 nan 0.000 0.418 472 L N 0.617 121.776 121.223 -0.108 0.000 2.551 472 L HA 0.019 4.359 4.340 -0.000 0.000 0.228 472 L C 1.532 178.373 176.870 -0.049 0.000 1.153 472 L CA 0.670 55.442 54.840 -0.112 0.000 0.851 472 L CB -0.600 41.316 42.059 -0.240 0.000 0.959 472 L HN 0.550 nan 8.230 nan 0.000 0.451 473 G N -0.069 108.714 108.800 -0.030 0.000 2.160 473 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 473 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 473 G C 0.690 175.569 174.900 -0.035 0.000 1.008 473 G CA 0.282 45.369 45.100 -0.022 0.000 0.724 473 G HN 0.365 nan 8.290 nan 0.000 0.514 474 E N -1.411 118.765 120.200 -0.039 0.000 2.474 474 E HA 0.274 4.624 4.350 -0.000 0.000 0.194 474 E C 0.679 177.282 176.600 0.005 0.000 1.041 474 E CA 0.206 56.605 56.400 -0.001 0.000 0.874 474 E CB 0.569 30.278 29.700 0.014 0.000 0.914 474 E HN 0.569 nan 8.360 nan 0.000 0.498 475 L N 0.915 122.081 121.223 -0.095 0.000 2.436 475 L HA 0.341 4.681 4.340 -0.000 0.000 0.268 475 L C -1.016 175.731 176.870 -0.205 0.000 0.974 475 L CA -0.631 54.047 54.840 -0.270 0.000 0.826 475 L CB 2.251 44.000 42.059 -0.516 0.000 1.291 475 L HN -0.330 nan 8.230 nan 0.000 0.406 476 E N 2.683 122.764 120.200 -0.198 0.000 2.259 476 E HA 0.606 4.956 4.350 -0.000 0.000 0.281 476 E C -0.505 176.004 176.600 -0.152 0.000 1.027 476 E CA -0.064 56.256 56.400 -0.134 0.000 0.838 476 E CB 1.437 31.084 29.700 -0.088 0.000 1.066 476 E HN 0.664 nan 8.360 nan 0.000 0.401 477 A N 3.069 125.818 122.820 -0.118 0.000 2.666 477 A HA 0.156 4.476 4.320 -0.000 0.000 0.312 477 A C 0.988 178.517 177.584 -0.091 0.000 1.471 477 A CA -0.270 51.690 52.037 -0.129 0.000 1.134 477 A CB -0.026 18.912 19.000 -0.104 0.000 1.129 477 A HN 0.676 nan 8.150 nan 0.000 0.539 478 S N 1.492 117.136 115.700 -0.094 0.000 2.402 478 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 478 S C 0.700 175.308 174.600 0.013 0.000 1.030 478 S CA 1.676 59.887 58.200 0.019 0.000 1.003 478 S CB -0.084 63.219 63.200 0.171 0.000 0.813 478 S HN 0.851 nan 8.310 nan 0.000 0.477 479 E N -1.596 118.571 120.200 -0.055 0.000 2.429 479 E HA 0.562 4.912 4.350 -0.000 0.000 0.276 479 E C -0.138 176.424 176.600 -0.064 0.000 0.953 479 E CA -0.450 55.927 56.400 -0.038 0.000 0.787 479 E CB 2.160 31.844 29.700 -0.027 0.000 1.307 479 E HN 0.240 nan 8.360 nan 0.000 0.458 480 G N 0.396 109.167 108.800 -0.048 0.000 2.781 480 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.683 480 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.683 480 G C -0.984 173.886 174.900 -0.050 0.000 1.390 480 G CA -0.651 44.416 45.100 -0.054 0.000 0.850 480 G HN 0.292 nan 8.290 nan 0.000 0.557 481 I N 0.232 120.773 120.570 -0.048 0.000 2.525 481 I HA 0.744 4.914 4.170 -0.000 0.000 0.301 481 I C 0.601 176.692 176.117 -0.042 0.000 0.992 481 I CA -0.981 60.294 61.300 -0.043 0.000 1.162 481 I CB 1.967 39.945 38.000 -0.037 0.000 1.332 481 I HN 0.721 nan 8.210 nan 0.000 0.458 482 I N 4.812 125.360 120.570 -0.038 0.000 2.531 482 I HA 0.415 4.585 4.170 -0.000 0.000 0.283 482 I C -1.371 174.731 176.117 -0.025 0.000 1.083 482 I CA -0.463 60.826 61.300 -0.019 0.000 1.071 482 I CB 0.614 38.608 38.000 -0.011 0.000 1.210 482 I HN 0.611 nan 8.210 nan 0.000 0.450 483 K N 6.468 126.864 120.400 -0.008 0.000 2.221 483 K HA 0.691 5.011 4.320 -0.000 0.000 0.258 483 K C -1.232 175.394 176.600 0.043 0.000 0.944 483 K CA -0.709 55.558 56.287 -0.034 0.000 0.823 483 K CB 1.802 34.288 32.500 -0.024 0.000 1.113 483 K HN 0.725 nan 8.250 nan 0.000 0.431 484 H N -1.296 117.772 119.070 -0.004 0.000 2.984 484 H HA 0.451 5.007 4.556 -0.000 0.000 0.298 484 H C -1.676 173.652 175.328 -0.001 0.000 1.378 484 H CA -1.007 55.042 56.048 0.003 0.000 1.241 484 H CB 0.802 30.567 29.762 0.005 0.000 1.894 484 H HN 0.605 nan 8.280 nan 0.000 0.511 485 S N 0.745 116.567 115.700 0.202 0.000 2.625 485 S HA 0.853 5.323 4.470 -0.000 0.000 0.271 485 S C 0.260 174.959 174.600 0.165 0.000 1.161 485 S CA -0.307 57.953 58.200 0.099 0.000 0.820 485 S CB 1.455 64.654 63.200 -0.001 0.000 1.137 485 S HN 2.324 nan 8.310 nan 0.000 0.470 486 G N 0.918 109.777 108.800 0.098 0.000 2.645 486 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.645 486 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.645 486 G C -1.063 173.875 174.900 0.064 0.000 1.304 486 G CA -0.871 44.270 45.100 0.068 0.000 0.885 486 G HN 0.918 nan 8.290 nan 0.000 0.526 487 R N -1.091 119.421 120.500 0.021 0.000 2.491 487 R HA 0.501 4.841 4.340 -0.000 0.000 0.283 487 R C 0.207 176.468 176.300 -0.065 0.000 1.072 487 R CA -0.181 55.914 56.100 -0.008 0.000 1.048 487 R CB 1.528 31.817 30.300 -0.018 0.000 0.983 487 R HN 0.770 nan 8.270 nan 0.000 0.450 488 V N 1.762 121.634 119.914 -0.070 0.000 2.555 488 V HA 0.413 4.533 4.120 -0.000 0.000 0.302 488 V C -0.808 175.217 176.094 -0.116 0.000 1.038 488 V CA -0.372 61.847 62.300 -0.136 0.000 0.887 488 V CB 2.127 33.875 31.823 -0.125 0.000 0.991 488 V HN 0.779 nan 8.190 nan 0.000 0.434 489 S N 6.055 121.629 115.700 -0.210 0.000 2.449 489 S HA 0.646 5.116 4.470 -0.000 0.000 0.310 489 S C -1.143 173.529 174.600 0.120 0.000 1.096 489 S CA -0.465 57.688 58.200 -0.078 0.000 1.095 489 S CB 0.819 63.873 63.200 -0.243 0.000 1.007 489 S HN 0.708 nan 8.310 nan 0.000 0.474 490 F N 5.046 125.022 119.950 0.043 0.000 2.450 490 F HA 0.691 5.218 4.527 -0.000 0.000 0.332 490 F C -0.437 175.454 175.800 0.151 0.000 1.093 490 F CA -1.425 56.627 58.000 0.086 0.000 1.003 490 F CB 1.318 40.362 39.000 0.073 0.000 1.151 490 F HN 0.617 nan 8.300 nan 0.000 0.474 491 C N 7.341 126.295 119.300 -0.576 0.000 2.534 491 C HA 0.649 5.109 4.460 -0.000 0.000 0.309 491 C C -0.152 174.362 174.990 -0.794 0.000 1.072 491 C CA -0.227 58.502 59.018 -0.482 0.000 1.441 491 C CB -1.252 26.388 27.740 -0.168 0.000 1.906 491 C HN 0.990 nan 8.230 nan 0.000 0.429 492 S N 4.456 119.622 115.700 -0.891 0.000 2.596 492 S HA 0.161 4.631 4.470 -0.000 0.000 0.260 492 S C 0.955 175.525 174.600 -0.050 0.000 1.336 492 S CA -0.124 57.810 58.200 -0.443 0.000 0.993 492 S CB 0.678 63.860 63.200 -0.030 0.000 0.923 492 S HN 0.854 nan 8.310 nan 0.000 0.567 493 Q N -0.615 119.244 119.800 0.098 0.000 2.224 493 Q HA 0.026 4.366 4.340 -0.000 0.000 0.203 493 Q C -0.057 176.058 176.000 0.191 0.000 0.970 493 Q CA 0.803 56.679 55.803 0.121 0.000 0.865 493 Q CB -0.158 28.663 28.738 0.139 0.000 0.922 493 Q HN 0.737 nan 8.270 nan 0.000 0.445 494 F N 1.950 121.958 119.950 0.097 0.000 2.413 494 F HA 0.147 4.674 4.527 -0.000 0.000 0.359 494 F C -0.408 175.500 175.800 0.180 0.000 1.122 494 F CA -0.761 57.318 58.000 0.132 0.000 1.160 494 F CB 0.795 39.871 39.000 0.127 0.000 1.146 494 F HN -0.286 nan 8.300 nan 0.000 0.514 495 S N 7.841 123.310 115.700 -0.386 0.000 2.430 495 S HA 0.152 4.622 4.470 -0.000 0.000 0.282 495 S C -0.626 173.622 174.600 -0.588 0.000 1.186 495 S CA -0.590 57.388 58.200 -0.369 0.000 1.060 495 S CB -0.165 62.842 63.200 -0.322 0.000 0.966 495 S HN 0.647 nan 8.310 nan 0.000 0.501 496 W N 3.392 124.447 121.300 -0.408 0.000 2.496 496 W HA 0.649 5.309 4.660 -0.000 0.000 0.327 496 W C -1.401 175.039 176.519 -0.131 0.000 1.086 496 W CA -1.451 55.744 57.345 -0.249 0.000 1.222 496 W CB 0.068 29.579 29.460 0.086 0.000 1.304 496 W HN 0.197 nan 8.180 nan 0.000 0.547 497 I N 5.518 126.099 120.570 0.017 0.000 2.418 497 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 497 I C 0.058 176.225 176.117 0.083 0.000 1.008 497 I CA -1.476 59.780 61.300 -0.074 0.000 1.104 497 I CB 1.676 39.621 38.000 -0.093 0.000 1.264 497 I HN 0.346 nan 8.210 nan 0.000 0.438 498 M N 7.307 126.951 119.600 0.072 0.000 2.342 498 M HA 0.428 4.908 4.480 -0.000 0.000 0.332 498 M C -2.292 174.039 176.300 0.052 0.000 1.166 498 M CA -2.682 52.701 55.300 0.139 0.000 1.086 498 M CB 0.425 33.145 32.600 0.199 0.000 1.541 498 M HN 0.088 nan 8.290 nan 0.000 0.462 499 P HA 0.360 nan 4.420 nan 0.000 0.267 499 P C -0.055 177.247 177.300 0.002 0.000 1.209 499 P CA 0.444 63.556 63.100 0.019 0.000 0.763 499 P CB 0.354 32.069 31.700 0.024 0.000 0.816 500 G N 1.406 110.194 108.800 -0.019 0.000 2.356 500 G HA2 0.143 4.103 3.960 -0.000 0.000 0.288 500 G HA3 0.143 4.103 3.960 -0.000 0.000 0.288 500 G C -1.052 173.820 174.900 -0.046 0.000 1.302 500 G CA -0.621 44.460 45.100 -0.032 0.000 0.887 500 G HN 0.355 nan 8.290 nan 0.000 0.521 501 T N 0.489 115.011 114.554 -0.053 0.000 2.882 501 T HA 0.392 4.742 4.350 -0.000 0.000 0.287 501 T C 2.140 176.812 174.700 -0.046 0.000 1.014 501 T CA 0.066 62.135 62.100 -0.051 0.000 1.049 501 T CB 0.922 69.757 68.868 -0.056 0.000 1.001 501 T HN 0.421 nan 8.240 nan 0.000 0.525 502 I N 1.318 121.877 120.570 -0.018 0.000 2.118 502 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 502 I C 2.698 178.819 176.117 0.005 0.000 1.070 502 I CA 1.558 62.859 61.300 0.002 0.000 1.327 502 I CB -0.379 37.662 38.000 0.067 0.000 1.034 502 I HN 0.688 nan 8.210 nan 0.000 0.405 503 K N 1.377 121.788 120.400 0.018 0.000 2.032 503 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 503 K C 1.935 178.462 176.600 -0.122 0.000 1.048 503 K CA 1.829 58.108 56.287 -0.014 0.000 0.927 503 K CB -0.102 32.309 32.500 -0.149 0.000 0.712 503 K HN 0.385 nan 8.250 nan 0.000 0.441 504 E N 0.381 120.506 120.200 -0.124 0.000 2.118 504 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 504 E C 1.987 178.526 176.600 -0.101 0.000 0.992 504 E CA 0.914 57.239 56.400 -0.125 0.000 0.804 504 E CB -0.168 29.477 29.700 -0.092 0.000 0.741 504 E HN 0.398 nan 8.360 nan 0.000 0.458 505 N N 0.789 119.432 118.700 -0.094 0.000 2.120 505 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 505 N C 1.963 177.388 175.510 -0.142 0.000 1.024 505 N CA 1.048 54.022 53.050 -0.126 0.000 0.852 505 N CB -0.020 38.378 38.487 -0.150 0.000 1.003 505 N HN 0.201 nan 8.380 nan 0.000 0.424 506 I N 1.257 121.764 120.570 -0.104 0.000 2.233 506 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 506 I C 1.923 177.931 176.117 -0.182 0.000 1.093 506 I CA 0.889 62.132 61.300 -0.095 0.000 1.380 506 I CB -0.202 37.808 38.000 0.016 0.000 1.067 506 I HN 0.073 nan 8.210 nan 0.000 0.413 507 I N -1.755 118.656 120.570 -0.264 0.000 3.858 507 I HA 0.200 4.370 4.170 -0.000 0.000 0.325 507 I C 0.832 176.885 176.117 -0.106 0.000 1.403 507 I CA -0.211 60.881 61.300 -0.346 0.000 1.169 507 I CB -0.183 37.567 38.000 -0.417 0.000 1.077 507 I HN 0.027 nan 8.210 nan 0.000 0.403 508 R N 2.417 122.883 120.500 -0.056 0.000 2.316 508 R HA 0.264 4.604 4.340 -0.000 0.000 0.314 508 R C 1.042 177.382 176.300 0.066 0.000 1.069 508 R CA 1.056 57.157 56.100 0.002 0.000 0.959 508 R CB 0.795 31.100 30.300 0.007 0.000 0.987 508 R HN 0.666 nan 8.270 nan 0.000 0.446 509 G N 2.121 110.961 108.800 0.067 0.000 2.175 509 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 509 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 509 G C -0.175 174.791 174.900 0.111 0.000 0.982 509 G CA 0.149 45.302 45.100 0.088 0.000 0.641 509 G HN 0.496 nan 8.290 nan 0.000 0.527 510 V N 1.327 121.326 119.914 0.141 0.000 2.919 510 V HA 0.750 4.870 4.120 -0.000 0.000 0.316 510 V C 0.935 177.159 176.094 0.218 0.000 1.077 510 V CA -0.128 62.293 62.300 0.202 0.000 0.977 510 V CB 1.932 33.952 31.823 0.328 0.000 1.039 510 V HN 0.944 nan 8.190 nan 0.000 0.441 511 S N 2.209 118.038 115.700 0.214 0.000 2.564 511 S HA 0.397 4.867 4.470 -0.000 0.000 0.278 511 S C -0.681 174.120 174.600 0.335 0.000 1.333 511 S CA -0.215 58.111 58.200 0.209 0.000 1.048 511 S CB 0.373 63.655 63.200 0.138 0.000 0.900 511 S HN 0.597 nan 8.310 nan 0.000 0.505 512 Y N 1.439 121.826 120.300 0.144 0.000 2.300 512 Y HA 0.456 5.006 4.550 -0.000 0.000 0.328 512 Y C 0.004 176.017 175.900 0.188 0.000 1.270 512 Y CA -0.626 57.577 58.100 0.171 0.000 1.352 512 Y CB 0.936 39.417 38.460 0.034 0.000 1.286 512 Y HN 0.858 nan 8.280 nan 0.000 0.536 513 D N 4.411 124.510 120.400 -0.502 0.000 2.318 513 D HA 0.052 4.692 4.640 -0.000 0.000 0.233 513 D C 0.464 176.432 176.300 -0.554 0.000 1.348 513 D CA -0.167 53.593 54.000 -0.400 0.000 0.983 513 D CB 1.023 41.769 40.800 -0.089 0.000 1.416 513 D HN 0.736 nan 8.370 nan 0.000 0.558 514 E N 2.585 122.398 120.200 -0.645 0.000 2.196 514 E HA -0.292 4.058 4.350 -0.000 0.000 0.222 514 E C 0.798 177.446 176.600 0.082 0.000 1.072 514 E CA 2.092 58.366 56.400 -0.211 0.000 0.902 514 E CB -0.249 29.500 29.700 0.080 0.000 0.780 514 E HN 0.703 nan 8.360 nan 0.000 0.467 515 Y N -0.544 119.718 120.300 -0.063 0.000 2.130 515 Y HA -0.068 4.482 4.550 -0.000 0.000 0.287 515 Y C 2.807 178.722 175.900 0.025 0.000 1.124 515 Y CA 1.258 59.355 58.100 -0.006 0.000 1.118 515 Y CB -0.377 38.067 38.460 -0.027 0.000 0.994 515 Y HN -0.008 nan 8.280 nan 0.000 0.497 516 R N -0.214 120.398 120.500 0.188 0.000 2.113 516 R HA -0.309 4.031 4.340 -0.000 0.000 0.244 516 R C 2.232 178.687 176.300 0.257 0.000 1.142 516 R CA 2.271 58.435 56.100 0.107 0.000 0.953 516 R CB -0.851 29.420 30.300 -0.048 0.000 0.860 516 R HN 0.421 nan 8.270 nan 0.000 0.438 517 Y N 1.520 122.014 120.300 0.324 0.000 2.049 517 Y HA -0.264 4.286 4.550 -0.000 0.000 0.277 517 Y C 2.082 178.090 175.900 0.181 0.000 1.143 517 Y CA 1.866 60.191 58.100 0.376 0.000 1.115 517 Y CB -0.229 38.443 38.460 0.354 0.000 0.975 517 Y HN -0.058 nan 8.280 nan 0.000 0.487 518 K N 0.307 120.750 120.400 0.070 0.000 2.089 518 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 518 K C 2.271 178.802 176.600 -0.115 0.000 1.048 518 K CA 1.878 58.114 56.287 -0.084 0.000 0.926 518 K CB -0.933 31.551 32.500 -0.026 0.000 0.714 518 K HN 0.590 nan 8.250 nan 0.000 0.448 519 S N 0.706 116.382 115.700 -0.040 0.000 2.368 519 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 519 S C 2.318 176.883 174.600 -0.058 0.000 1.029 519 S CA 1.294 59.472 58.200 -0.038 0.000 0.988 519 S CB -0.725 62.476 63.200 0.001 0.000 0.838 519 S HN 0.024 nan 8.310 nan 0.000 0.462 520 V N 1.883 121.769 119.914 -0.045 0.000 2.307 520 V HA -0.109 4.011 4.120 -0.000 0.000 0.245 520 V C 2.684 178.710 176.094 -0.113 0.000 1.045 520 V CA 1.526 63.803 62.300 -0.038 0.000 1.024 520 V CB -0.896 30.969 31.823 0.071 0.000 0.651 520 V HN 0.439 nan 8.190 nan 0.000 0.449 521 V N 0.195 119.960 119.914 -0.248 0.000 2.392 521 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 521 V C 2.436 178.433 176.094 -0.161 0.000 1.059 521 V CA 2.480 64.614 62.300 -0.275 0.000 1.051 521 V CB -0.718 30.825 31.823 -0.466 0.000 0.658 521 V HN 0.576 nan 8.190 nan 0.000 0.455 522 K N 0.219 120.537 120.400 -0.137 0.000 2.001 522 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 522 K C 2.271 178.830 176.600 -0.069 0.000 1.048 522 K CA 1.493 57.725 56.287 -0.092 0.000 0.932 522 K CB -0.364 32.088 32.500 -0.080 0.000 0.715 522 K HN 0.390 nan 8.250 nan 0.000 0.437 523 A N 0.825 123.607 122.820 -0.064 0.000 1.908 523 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 523 A C 2.252 179.818 177.584 -0.029 0.000 1.181 523 A CA 1.730 53.737 52.037 -0.049 0.000 0.627 523 A CB -0.931 18.037 19.000 -0.053 0.000 0.818 523 A HN 0.581 nan 8.150 nan 0.000 0.445 524 C N -0.591 118.691 119.300 -0.030 0.000 2.539 524 C HA 0.107 4.567 4.460 -0.000 0.000 0.271 524 C C 0.628 175.615 174.990 -0.005 0.000 1.412 524 C CA 0.385 59.402 59.018 -0.002 0.000 1.729 524 C CB -1.231 26.497 27.740 -0.019 0.000 1.739 524 C HN 0.686 nan 8.230 nan 0.000 0.570 525 Q N -1.163 118.621 119.800 -0.026 0.000 2.503 525 Q HA -0.205 4.135 4.340 -0.000 0.000 0.267 525 Q C 0.708 176.677 176.000 -0.051 0.000 1.030 525 Q CA 0.700 56.486 55.803 -0.029 0.000 1.041 525 Q CB -2.079 26.661 28.738 0.002 0.000 1.406 525 Q HN 0.642 nan 8.270 nan 0.000 0.524 526 L N -0.554 120.626 121.223 -0.071 0.000 2.492 526 L HA -0.101 4.239 4.340 -0.000 0.000 0.223 526 L C 2.307 179.112 176.870 -0.108 0.000 1.132 526 L CA 0.922 55.709 54.840 -0.088 0.000 0.850 526 L CB -0.100 41.904 42.059 -0.091 0.000 0.966 526 L HN 0.171 nan 8.230 nan 0.000 0.454 527 Q N 0.705 120.445 119.800 -0.099 0.000 2.124 527 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 527 Q C 2.054 177.983 176.000 -0.118 0.000 0.977 527 Q CA 1.701 57.444 55.803 -0.100 0.000 0.850 527 Q CB 0.001 28.690 28.738 -0.081 0.000 0.901 527 Q HN 0.374 nan 8.270 nan 0.000 0.429 528 Q N 0.028 119.763 119.800 -0.107 0.000 2.291 528 Q HA -0.093 4.247 4.340 -0.000 0.000 0.205 528 Q C 1.171 177.063 176.000 -0.179 0.000 0.970 528 Q CA 1.392 57.127 55.803 -0.113 0.000 0.876 528 Q CB 0.142 28.835 28.738 -0.074 0.000 0.935 528 Q HN 0.428 nan 8.270 nan 0.000 0.455 529 D N -0.074 120.192 120.400 -0.223 0.000 2.232 529 D HA -0.017 4.623 4.640 -0.000 0.000 0.220 529 D C 1.816 177.692 176.300 -0.706 0.000 0.982 529 D CA 0.803 54.576 54.000 -0.378 0.000 0.892 529 D CB -0.191 40.462 40.800 -0.245 0.000 1.040 529 D HN 0.347 nan 8.370 nan 0.000 0.463 530 I N -0.096 120.194 120.570 -0.468 0.000 2.800 530 I HA -0.150 4.020 4.170 -0.000 0.000 0.266 530 I C 1.985 177.916 176.117 -0.311 0.000 1.249 530 I CA 1.274 62.341 61.300 -0.389 0.000 1.458 530 I CB -0.403 37.553 38.000 -0.073 0.000 1.093 530 I HN -0.127 nan 8.210 nan 0.000 0.466 531 T N 0.633 115.008 114.554 -0.299 0.000 3.067 531 T HA 0.042 4.391 4.350 -0.000 0.000 0.261 531 T C 1.645 176.235 174.700 -0.182 0.000 1.110 531 T CA 0.917 62.912 62.100 -0.175 0.000 1.113 531 T CB -0.121 68.669 68.868 -0.129 0.000 0.917 531 T HN 0.496 nan 8.240 nan 0.000 0.499 532 K N -0.001 120.187 120.400 -0.354 0.000 2.365 532 K HA 0.126 4.446 4.320 -0.000 0.000 0.197 532 K C -0.379 176.242 176.600 0.036 0.000 1.042 532 K CA 0.229 56.386 56.287 -0.217 0.000 0.987 532 K CB 0.143 32.464 32.500 -0.299 0.000 0.779 532 K HN 0.298 nan 8.250 nan 0.000 0.484 533 F N 0.350 120.292 119.950 -0.014 0.000 2.408 533 F HA 0.278 4.805 4.527 -0.000 0.000 0.344 533 F C 1.357 177.150 175.800 -0.011 0.000 1.112 533 F CA -1.929 56.063 58.000 -0.014 0.000 1.096 533 F CB 0.760 39.750 39.000 -0.017 0.000 1.129 533 F HN -0.113 nan 8.300 nan 0.000 0.486 534 A N 1.898 124.830 122.820 0.187 0.000 1.978 534 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 534 A C 1.588 179.220 177.584 0.080 0.000 1.170 534 A CA 1.596 53.689 52.037 0.094 0.000 0.636 534 A CB -0.355 18.679 19.000 0.056 0.000 0.810 534 A HN 0.626 nan 8.150 nan 0.000 0.448 535 E N -0.065 120.194 120.200 0.098 0.000 2.499 535 E HA 0.130 4.480 4.350 -0.000 0.000 0.199 535 E C 0.269 176.928 176.600 0.098 0.000 1.016 535 E CA -0.134 56.308 56.400 0.069 0.000 0.933 535 E CB -0.104 29.615 29.700 0.031 0.000 1.050 535 E HN 0.604 nan 8.360 nan 0.000 0.462 536 Q N 0.728 120.615 119.800 0.145 0.000 1.473 536 Q HA -0.234 4.106 4.340 -0.000 0.000 0.398 536 Q C 0.645 176.746 176.000 0.168 0.000 0.949 536 Q CA 1.897 57.776 55.803 0.127 0.000 0.671 536 Q CB -1.281 27.496 28.738 0.066 0.000 4.486 536 Q HN 0.445 nan 8.270 nan 0.000 0.628 537 D N 0.460 120.931 120.400 0.119 0.000 2.390 537 D HA -0.065 4.575 4.640 -0.000 0.000 0.235 537 D C 0.728 177.078 176.300 0.082 0.000 1.040 537 D CA 0.618 54.696 54.000 0.129 0.000 0.923 537 D CB -0.351 40.548 40.800 0.165 0.000 0.886 537 D HN 0.241 nan 8.370 nan 0.000 0.532 538 N N -0.096 118.640 118.700 0.060 0.000 2.236 538 N HA 0.008 4.748 4.740 -0.000 0.000 0.196 538 N C -0.299 175.212 175.510 0.001 0.000 1.114 538 N CA 0.097 53.154 53.050 0.011 0.000 0.859 538 N CB 0.487 38.973 38.487 -0.001 0.000 0.982 538 N HN 0.079 nan 8.380 nan 0.000 0.493 539 T N 0.922 115.490 114.554 0.022 0.000 2.902 539 T HA 0.097 4.447 4.350 -0.000 0.000 0.301 539 T C 0.479 175.137 174.700 -0.071 0.000 1.012 539 T CA 0.090 62.164 62.100 -0.043 0.000 1.151 539 T CB 1.220 70.026 68.868 -0.103 0.000 0.946 539 T HN -0.218 nan 8.240 nan 0.000 0.542 540 V N 5.831 125.693 119.914 -0.087 0.000 2.461 540 V HA 0.328 4.448 4.120 -0.000 0.000 0.275 540 V C 0.404 176.439 176.094 -0.098 0.000 1.047 540 V CA -0.513 61.741 62.300 -0.077 0.000 0.955 540 V CB 0.654 32.440 31.823 -0.061 0.000 0.988 540 V HN 0.656 nan 8.190 nan 0.000 0.471 541 L N 3.731 124.904 121.223 -0.082 0.000 2.352 541 L HA 0.794 5.134 4.340 -0.000 0.000 0.269 541 L C 0.743 177.581 176.870 -0.054 0.000 1.034 541 L CA -0.469 54.321 54.840 -0.084 0.000 0.806 541 L CB 1.549 43.560 42.059 -0.079 0.000 1.244 541 L HN 0.727 nan 8.230 nan 0.000 0.447 542 G N -0.162 108.609 108.800 -0.047 0.000 2.388 542 G HA2 0.347 4.307 3.960 -0.000 0.000 0.330 542 G HA3 0.347 4.307 3.960 -0.000 0.000 0.330 542 G C -0.669 174.228 174.900 -0.004 0.000 1.142 542 G CA -0.412 44.675 45.100 -0.022 0.000 0.908 542 G HN 0.692 nan 8.290 nan 0.000 0.473 543 E N 0.443 120.655 120.200 0.020 0.000 3.231 543 E HA 0.122 4.472 4.350 -0.000 0.000 0.271 543 E C 1.557 178.189 176.600 0.054 0.000 0.877 543 E CA 1.669 58.101 56.400 0.052 0.000 0.973 543 E CB -0.115 29.627 29.700 0.070 0.000 0.922 543 E HN 1.393 nan 8.360 nan 0.000 0.532 544 G N 2.848 111.687 108.800 0.065 0.000 2.225 544 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 544 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 544 G C 0.850 175.739 174.900 -0.018 0.000 0.988 544 G CA 0.352 45.482 45.100 0.049 0.000 0.625 544 G HN 1.685 nan 8.290 nan 0.000 0.527 545 G N -0.804 107.978 108.800 -0.030 0.000 2.412 545 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.297 545 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.297 545 G C 1.311 176.180 174.900 -0.051 0.000 0.965 545 G CA 0.981 46.047 45.100 -0.058 0.000 1.134 545 G HN 1.506 nan 8.290 nan 0.000 0.511 546 V N 0.578 120.475 119.914 -0.028 0.000 2.324 546 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 546 V C 3.110 179.189 176.094 -0.025 0.000 1.060 546 V CA 3.116 65.406 62.300 -0.016 0.000 1.042 546 V CB -0.938 30.885 31.823 -0.000 0.000 0.650 546 V HN 0.904 nan 8.190 nan 0.000 0.450 547 T N -2.104 112.427 114.554 -0.038 0.000 3.035 547 T HA 0.083 4.433 4.350 -0.000 0.000 0.268 547 T C 0.805 175.485 174.700 -0.033 0.000 1.109 547 T CA 0.316 62.394 62.100 -0.038 0.000 1.119 547 T CB -0.447 68.387 68.868 -0.057 0.000 0.900 547 T HN 0.281 nan 8.240 nan 0.000 0.503 548 L N 2.408 123.605 121.223 -0.043 0.000 2.474 548 L HA 0.306 4.646 4.340 -0.000 0.000 0.259 548 L C 1.145 177.994 176.870 -0.035 0.000 1.232 548 L CA -0.661 54.164 54.840 -0.025 0.000 0.821 548 L CB 0.257 42.290 42.059 -0.043 0.000 1.108 548 L HN 0.333 nan 8.230 nan 0.000 0.495 549 S N -0.531 115.145 115.700 -0.039 0.000 2.693 549 S HA 0.316 4.786 4.470 -0.000 0.000 0.276 549 S C 1.027 175.532 174.600 -0.159 0.000 1.192 549 S CA -0.301 57.860 58.200 -0.065 0.000 0.994 549 S CB 1.422 64.594 63.200 -0.047 0.000 1.012 549 S HN 0.754 nan 8.310 nan 0.000 0.550 550 G N 0.777 109.464 108.800 -0.190 0.000 2.476 550 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.218 550 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.218 550 G C 1.340 175.674 174.900 -0.942 0.000 1.164 550 G CA 0.756 45.587 45.100 -0.448 0.000 0.768 550 G HN 1.039 nan 8.290 nan 0.000 0.560 551 G N 0.022 108.399 108.800 -0.705 0.000 2.402 551 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 551 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 551 G C 1.811 176.518 174.900 -0.321 0.000 1.162 551 G CA 1.055 45.833 45.100 -0.537 0.000 0.777 551 G HN 0.521 nan 8.290 nan 0.000 0.539 552 Q N -0.201 119.469 119.800 -0.217 0.000 2.135 552 Q HA -0.064 4.276 4.340 -0.000 0.000 0.204 552 Q C 2.769 178.669 176.000 -0.167 0.000 0.981 552 Q CA 1.028 56.752 55.803 -0.132 0.000 0.856 552 Q CB -0.150 28.558 28.738 -0.049 0.000 0.902 552 Q HN 0.391 nan 8.270 nan 0.000 0.425 553 R N -0.020 120.339 120.500 -0.234 0.000 2.090 553 R HA -0.028 4.312 4.340 -0.000 0.000 0.228 553 R C 2.310 178.442 176.300 -0.280 0.000 1.110 553 R CA 0.902 56.854 56.100 -0.246 0.000 0.973 553 R CB -0.251 29.892 30.300 -0.263 0.000 0.869 553 R HN 0.199 nan 8.270 nan 0.000 0.440 554 A N 1.371 123.982 122.820 -0.349 0.000 1.883 554 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 554 A C 2.091 179.555 177.584 -0.200 0.000 1.186 554 A CA 1.270 53.141 52.037 -0.277 0.000 0.624 554 A CB -0.380 18.426 19.000 -0.323 0.000 0.822 554 A HN 0.218 nan 8.150 nan 0.000 0.444 555 R N -0.651 119.748 120.500 -0.169 0.000 2.081 555 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 555 R C 2.043 178.274 176.300 -0.114 0.000 1.131 555 R CA 1.550 57.588 56.100 -0.102 0.000 0.960 555 R CB -0.488 29.771 30.300 -0.068 0.000 0.856 555 R HN 0.575 nan 8.270 nan 0.000 0.436 556 I N 0.046 120.532 120.570 -0.139 0.000 2.286 556 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 556 I C 2.536 178.533 176.117 -0.200 0.000 1.115 556 I CA 1.020 62.233 61.300 -0.145 0.000 1.392 556 I CB -0.284 37.627 38.000 -0.148 0.000 1.065 556 I HN 0.148 nan 8.210 nan 0.000 0.418 557 S N 0.845 116.394 115.700 -0.251 0.000 2.368 557 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 557 S C 1.941 176.416 174.600 -0.209 0.000 1.029 557 S CA 1.233 59.242 58.200 -0.320 0.000 0.988 557 S CB -0.242 62.763 63.200 -0.326 0.000 0.838 557 S HN 0.296 nan 8.310 nan 0.000 0.462 558 L N 2.007 123.140 121.223 -0.150 0.000 1.994 558 L HA 0.055 4.395 4.340 -0.000 0.000 0.208 558 L C 2.487 179.338 176.870 -0.032 0.000 1.071 558 L CA 2.242 57.030 54.840 -0.086 0.000 0.745 558 L CB -1.350 40.661 42.059 -0.080 0.000 0.892 558 L HN 0.291 nan 8.230 nan 0.000 0.431 559 A N -0.192 122.604 122.820 -0.041 0.000 1.896 559 A HA -0.364 3.956 4.320 -0.000 0.000 0.220 559 A C 2.572 180.186 177.584 0.051 0.000 1.206 559 A CA 2.481 54.517 52.037 -0.002 0.000 0.647 559 A CB -0.917 18.058 19.000 -0.042 0.000 0.828 559 A HN 0.564 nan 8.150 nan 0.000 0.455 560 R N -0.562 119.926 120.500 -0.018 0.000 2.091 560 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 560 R C 2.319 178.687 176.300 0.113 0.000 1.136 560 R CA 1.657 57.760 56.100 0.005 0.000 0.959 560 R CB -0.436 29.770 30.300 -0.157 0.000 0.856 560 R HN 0.498 nan 8.270 nan 0.000 0.437 561 A N 0.135 123.008 122.820 0.088 0.000 1.873 561 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 561 A C 2.292 180.057 177.584 0.301 0.000 1.186 561 A CA 1.432 53.569 52.037 0.167 0.000 0.616 561 A CB -0.574 18.495 19.000 0.115 0.000 0.823 561 A HN 0.215 nan 8.150 nan 0.000 0.442 562 V N -1.374 118.678 119.914 0.230 0.000 2.261 562 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 562 V C 2.366 178.600 176.094 0.234 0.000 1.047 562 V CA 2.167 64.571 62.300 0.174 0.000 1.015 562 V CB -1.066 30.775 31.823 0.031 0.000 0.642 562 V HN 0.696 nan 8.190 nan 0.000 0.446 563 Y N 1.145 121.516 120.300 0.119 0.000 2.241 563 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 563 Y C 1.608 177.609 175.900 0.169 0.000 1.166 563 Y CA 1.311 59.490 58.100 0.132 0.000 1.203 563 Y CB -0.089 38.455 38.460 0.140 0.000 0.977 563 Y HN 0.143 nan 8.280 nan 0.000 0.529 564 K N 1.551 122.137 120.400 0.310 0.000 2.436 564 K HA -0.079 4.241 4.320 -0.000 0.000 0.275 564 K C -0.683 176.007 176.600 0.149 0.000 0.999 564 K CA 0.116 56.531 56.287 0.214 0.000 0.980 564 K CB 0.256 32.866 32.500 0.183 0.000 0.919 564 K HN 0.073 nan 8.250 nan 0.000 0.484 565 D N 1.756 122.197 120.400 0.068 0.000 2.316 565 D HA 0.406 5.046 4.640 -0.000 0.000 0.245 565 D C -1.296 175.020 176.300 0.027 0.000 1.171 565 D CA -0.060 53.981 54.000 0.068 0.000 0.856 565 D CB 0.894 41.704 40.800 0.017 0.000 1.090 565 D HN 0.540 nan 8.370 nan 0.000 0.476 566 A N 3.394 126.223 122.820 0.015 0.000 2.602 566 A HA 0.407 4.727 4.320 -0.000 0.000 0.290 566 A C 0.169 177.721 177.584 -0.054 0.000 1.114 566 A CA -0.619 51.323 52.037 -0.158 0.000 0.683 566 A CB 1.224 19.935 19.000 -0.480 0.000 1.281 566 A HN 0.486 nan 8.150 nan 0.000 0.416 567 D N -0.845 119.518 120.400 -0.062 0.000 2.277 567 D HA 0.130 4.770 4.640 -0.000 0.000 0.209 567 D C -0.325 176.002 176.300 0.045 0.000 0.970 567 D CA 1.072 55.092 54.000 0.035 0.000 0.874 567 D CB 0.519 41.344 40.800 0.041 0.000 0.982 567 D HN 0.220 nan 8.370 nan 0.000 0.504 568 L N 0.726 121.900 121.223 -0.082 0.000 2.409 568 L HA 0.308 4.648 4.340 -0.000 0.000 0.272 568 L C -1.847 174.924 176.870 -0.165 0.000 0.980 568 L CA -0.811 54.007 54.840 -0.038 0.000 0.826 568 L CB 1.594 43.601 42.059 -0.085 0.000 1.268 568 L HN -0.221 nan 8.230 nan 0.000 0.407 569 Y N 5.508 125.837 120.300 0.048 0.000 2.342 569 Y HA 0.556 5.106 4.550 -0.000 0.000 0.338 569 Y C -0.442 175.516 175.900 0.096 0.000 0.965 569 Y CA -0.570 57.574 58.100 0.073 0.000 1.159 569 Y CB 1.458 39.956 38.460 0.064 0.000 1.157 569 Y HN 0.374 nan 8.280 nan 0.000 0.486 570 L N 5.917 127.277 121.223 0.229 0.000 2.264 570 L HA 0.434 4.774 4.340 -0.000 0.000 0.287 570 L C -0.787 176.240 176.870 0.262 0.000 1.039 570 L CA -0.353 54.646 54.840 0.265 0.000 0.829 570 L CB 0.651 42.906 42.059 0.327 0.000 1.211 570 L HN 0.516 nan 8.230 nan 0.000 0.427 571 L N 3.357 124.699 121.223 0.197 0.000 2.297 571 L HA 0.314 4.654 4.340 -0.000 0.000 0.277 571 L C -0.278 176.651 176.870 0.098 0.000 1.040 571 L CA -0.412 54.492 54.840 0.106 0.000 0.867 571 L CB 1.237 43.356 42.059 0.101 0.000 1.244 571 L HN 0.467 nan 8.230 nan 0.000 0.433 572 D N 2.627 123.069 120.400 0.069 0.000 2.393 572 D HA 0.099 4.739 4.640 -0.000 0.000 0.232 572 D C 0.394 176.714 176.300 0.033 0.000 1.192 572 D CA 0.127 54.189 54.000 0.105 0.000 0.882 572 D CB 0.687 41.603 40.800 0.194 0.000 1.038 572 D HN 0.482 nan 8.370 nan 0.000 0.499 573 S N 3.961 119.687 115.700 0.043 0.000 3.447 573 S HA -0.141 4.329 4.470 -0.000 0.000 0.371 573 S C -1.438 173.110 174.600 -0.087 0.000 0.951 573 S CA 0.342 58.547 58.200 0.008 0.000 1.269 573 S CB -0.871 62.343 63.200 0.023 0.000 0.919 573 S HN 0.619 nan 8.310 nan 0.000 0.516 574 P HA 0.065 nan 4.420 nan 0.000 0.227 574 P C 0.201 177.262 177.300 -0.397 0.000 1.161 574 P CA 0.627 63.489 63.100 -0.396 0.000 0.788 574 P CB -0.049 31.243 31.700 -0.681 0.000 0.822 575 F N 0.961 120.993 119.950 0.136 0.000 2.509 575 F HA 0.526 5.053 4.527 -0.000 0.000 0.344 575 F C 1.465 177.266 175.800 0.001 0.000 1.197 575 F CA -0.560 57.516 58.000 0.126 0.000 1.294 575 F CB 0.112 39.216 39.000 0.173 0.000 1.643 575 F HN -0.092 nan 8.300 nan 0.000 0.596 576 G N 0.003 108.777 108.800 -0.042 0.000 4.424 576 G HA2 0.219 4.179 3.960 -0.000 0.000 0.287 576 G HA3 0.219 4.179 3.960 -0.000 0.000 0.287 576 G C -0.381 174.198 174.900 -0.536 0.000 1.023 576 G CA 0.023 44.941 45.100 -0.302 0.000 0.790 576 G HN 0.264 nan 8.290 nan 0.000 0.468 577 Y N -0.798 119.503 120.300 0.003 0.000 2.679 577 Y HA 0.491 5.041 4.550 -0.000 0.000 0.331 577 Y C 1.604 177.478 175.900 -0.043 0.000 1.183 577 Y CA -0.939 57.150 58.100 -0.018 0.000 1.290 577 Y CB 1.015 39.468 38.460 -0.013 0.000 1.489 577 Y HN -0.156 nan 8.280 nan 0.000 0.583 578 L N 0.313 121.611 121.223 0.126 0.000 2.240 578 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 578 L C 0.430 177.267 176.870 -0.055 0.000 1.106 578 L CA 0.721 55.563 54.840 0.005 0.000 0.793 578 L CB -0.359 41.703 42.059 0.005 0.000 0.927 578 L HN 0.671 nan 8.230 nan 0.000 0.446 579 D N 0.123 120.522 120.400 -0.002 0.000 2.934 579 D HA -0.052 4.588 4.640 -0.000 0.000 0.237 579 D C 1.496 177.759 176.300 -0.061 0.000 1.158 579 D CA -0.035 53.943 54.000 -0.036 0.000 0.971 579 D CB 0.078 40.890 40.800 0.021 0.000 1.123 579 D HN -0.046 nan 8.370 nan 0.000 0.467 580 V N 0.403 120.196 119.914 -0.202 0.000 2.317 580 V HA -0.353 3.767 4.120 -0.000 0.000 0.251 580 V C 1.553 177.578 176.094 -0.115 0.000 1.065 580 V CA 1.824 63.997 62.300 -0.211 0.000 1.049 580 V CB -0.585 31.020 31.823 -0.363 0.000 0.651 580 V HN 0.239 nan 8.190 nan 0.000 0.450 581 F N 0.888 120.852 119.950 0.022 0.000 2.126 581 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 581 F C 2.665 178.477 175.800 0.020 0.000 1.096 581 F CA 1.965 59.973 58.000 0.013 0.000 1.255 581 F CB -1.854 37.151 39.000 0.008 0.000 0.997 581 F HN 0.149 nan 8.300 nan 0.000 0.479 582 T N -0.490 114.184 114.554 0.200 0.000 2.788 582 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 582 T C 1.792 176.569 174.700 0.129 0.000 1.044 582 T CA 1.472 63.652 62.100 0.133 0.000 1.139 582 T CB -0.305 68.621 68.868 0.098 0.000 0.867 582 T HN 0.336 nan 8.240 nan 0.000 0.454 583 E N 0.893 121.178 120.200 0.141 0.000 2.110 583 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 583 E C 2.303 178.899 176.600 -0.006 0.000 0.988 583 E CA 1.007 57.508 56.400 0.169 0.000 0.804 583 E CB -0.078 29.759 29.700 0.229 0.000 0.745 583 E HN 0.616 nan 8.360 nan 0.000 0.458 584 E N 0.451 120.679 120.200 0.045 0.000 2.106 584 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 584 E C 2.112 178.750 176.600 0.063 0.000 0.984 584 E CA 0.855 57.289 56.400 0.058 0.000 0.806 584 E CB 0.015 29.780 29.700 0.108 0.000 0.750 584 E HN 0.051 nan 8.360 nan 0.000 0.458 585 Q N 0.750 120.587 119.800 0.062 0.000 2.079 585 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 585 Q C 2.076 178.083 176.000 0.012 0.000 0.974 585 Q CA 1.197 57.020 55.803 0.033 0.000 0.840 585 Q CB -0.069 28.689 28.738 0.033 0.000 0.898 585 Q HN 0.106 nan 8.270 nan 0.000 0.430 586 V N 0.699 120.637 119.914 0.039 0.000 2.407 586 V HA -0.202 3.917 4.120 -0.000 0.000 0.248 586 V C 2.013 178.107 176.094 0.001 0.000 1.055 586 V CA 1.772 64.115 62.300 0.071 0.000 1.049 586 V CB -0.855 31.116 31.823 0.248 0.000 0.662 586 V HN 0.413 nan 8.190 nan 0.000 0.455 587 F N 1.496 121.229 119.950 -0.362 0.000 2.095 587 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 587 F C 2.222 177.874 175.800 -0.246 0.000 1.104 587 F CA 1.989 59.683 58.000 -0.511 0.000 1.232 587 F CB -0.360 38.228 39.000 -0.687 0.000 0.987 587 F HN 0.272 nan 8.300 nan 0.000 0.475 588 E N 0.186 120.194 120.200 -0.319 0.000 1.998 588 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 588 E C 2.332 178.774 176.600 -0.264 0.000 0.994 588 E CA 1.735 57.927 56.400 -0.347 0.000 0.835 588 E CB -0.715 28.898 29.700 -0.146 0.000 0.786 588 E HN 0.439 nan 8.360 nan 0.000 0.467 589 S N 0.412 116.022 115.700 -0.149 0.000 2.420 589 S HA -0.223 4.247 4.470 -0.000 0.000 0.237 589 S C 2.177 176.709 174.600 -0.114 0.000 1.023 589 S CA 1.255 59.388 58.200 -0.113 0.000 0.991 589 S CB -0.578 62.580 63.200 -0.070 0.000 0.792 589 S HN 0.444 nan 8.310 nan 0.000 0.488 590 C N 0.109 119.341 119.300 -0.114 0.000 2.519 590 C HA 0.328 4.788 4.460 -0.000 0.000 0.297 590 C C 2.582 177.492 174.990 -0.132 0.000 1.414 590 C CA 0.437 59.403 59.018 -0.087 0.000 1.893 590 C CB -0.845 26.893 27.740 -0.003 0.000 2.134 590 C HN 0.433 nan 8.230 nan 0.000 0.580 591 V N 0.696 120.509 119.914 -0.168 0.000 2.323 591 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 591 V C 2.578 178.488 176.094 -0.307 0.000 1.041 591 V CA 2.401 64.580 62.300 -0.201 0.000 1.025 591 V CB -0.885 30.849 31.823 -0.147 0.000 0.656 591 V HN 0.748 nan 8.190 nan 0.000 0.451 592 C N -0.578 118.434 119.300 -0.480 0.000 2.486 592 C HA 0.006 4.466 4.460 -0.000 0.000 0.279 592 C C 2.588 177.438 174.990 -0.234 0.000 1.302 592 C CA 0.352 59.132 59.018 -0.397 0.000 1.720 592 C CB -0.676 26.748 27.740 -0.527 0.000 2.030 592 C HN 0.490 nan 8.230 nan 0.000 0.490 593 K N 0.610 120.886 120.400 -0.205 0.000 2.189 593 K HA 0.119 4.439 4.320 -0.000 0.000 0.218 593 K C 1.833 178.361 176.600 -0.121 0.000 1.031 593 K CA 0.212 56.416 56.287 -0.139 0.000 0.962 593 K CB -1.484 30.945 32.500 -0.118 0.000 1.005 593 K HN 0.159 nan 8.250 nan 0.000 0.459 594 L N 1.656 122.810 121.223 -0.114 0.000 2.113 594 L HA -0.195 4.145 4.340 -0.000 0.000 0.221 594 L C 2.006 178.801 176.870 -0.125 0.000 1.084 594 L CA 1.944 56.721 54.840 -0.105 0.000 0.787 594 L CB -0.422 41.578 42.059 -0.099 0.000 0.893 594 L HN 0.306 nan 8.230 nan 0.000 0.440 595 M N -2.184 117.324 119.600 -0.153 0.000 2.383 595 M HA 0.207 4.687 4.480 -0.000 0.000 0.247 595 M C 1.879 178.100 176.300 -0.131 0.000 1.117 595 M CA 0.498 55.688 55.300 -0.183 0.000 0.995 595 M CB -0.013 32.439 32.600 -0.247 0.000 1.480 595 M HN 0.295 nan 8.290 nan 0.000 0.485 596 A N 1.637 124.391 122.820 -0.110 0.000 2.009 596 A HA -0.184 4.136 4.320 -0.000 0.000 0.222 596 A C 1.486 179.041 177.584 -0.049 0.000 1.175 596 A CA 1.767 53.755 52.037 -0.082 0.000 0.651 596 A CB -0.523 18.430 19.000 -0.078 0.000 0.815 596 A HN 0.548 nan 8.150 nan 0.000 0.459 597 N N -0.207 118.466 118.700 -0.044 0.000 2.321 597 N HA 0.128 4.868 4.740 -0.000 0.000 0.242 597 N C -0.699 174.813 175.510 0.003 0.000 1.141 597 N CA 0.202 53.242 53.050 -0.016 0.000 0.864 597 N CB 0.628 39.107 38.487 -0.013 0.000 1.100 597 N HN 0.288 nan 8.380 nan 0.000 0.510 598 K N 0.887 121.285 120.400 -0.003 0.000 2.345 598 K HA 0.315 4.635 4.320 -0.000 0.000 0.255 598 K C -0.309 176.346 176.600 0.092 0.000 0.934 598 K CA -0.402 55.916 56.287 0.051 0.000 0.801 598 K CB 1.942 34.422 32.500 -0.034 0.000 1.137 598 K HN -0.106 nan 8.250 nan 0.000 0.424 599 T N 4.276 118.916 114.554 0.143 0.000 2.793 599 T HA 0.117 4.467 4.350 -0.000 0.000 0.289 599 T C 0.383 175.196 174.700 0.189 0.000 0.956 599 T CA 0.006 62.187 62.100 0.135 0.000 1.177 599 T CB -0.166 68.773 68.868 0.118 0.000 0.897 599 T HN 0.475 nan 8.240 nan 0.000 0.533 600 R N 2.514 123.104 120.500 0.150 0.000 2.564 600 R HA 0.616 4.956 4.340 -0.000 0.000 0.284 600 R C -1.539 174.853 176.300 0.153 0.000 1.031 600 R CA -0.900 55.306 56.100 0.178 0.000 0.904 600 R CB 1.235 31.618 30.300 0.138 0.000 1.199 600 R HN 0.445 nan 8.270 nan 0.000 0.443 601 I N 3.768 124.437 120.570 0.165 0.000 2.354 601 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 601 I C -0.802 175.421 176.117 0.177 0.000 0.989 601 I CA -1.202 60.193 61.300 0.159 0.000 1.188 601 I CB 1.842 39.926 38.000 0.142 0.000 1.342 601 I HN 0.518 nan 8.210 nan 0.000 0.457 602 L N 8.149 129.482 121.223 0.183 0.000 2.372 602 L HA 0.514 4.854 4.340 -0.000 0.000 0.274 602 L C -0.751 176.237 176.870 0.197 0.000 0.988 602 L CA -0.401 54.559 54.840 0.200 0.000 0.833 602 L CB 1.613 43.817 42.059 0.241 0.000 1.236 602 L HN 0.277 nan 8.230 nan 0.000 0.410 603 V N 4.256 124.277 119.914 0.179 0.000 2.583 603 V HA 0.677 4.797 4.120 -0.000 0.000 0.287 603 V C 0.459 176.663 176.094 0.182 0.000 1.051 603 V CA 0.201 62.601 62.300 0.168 0.000 1.010 603 V CB 1.104 33.017 31.823 0.150 0.000 0.988 603 V HN 0.932 nan 8.190 nan 0.000 0.478 604 T N 1.793 116.452 114.554 0.175 0.000 2.749 604 T HA 0.385 4.735 4.350 -0.000 0.000 0.310 604 T C 0.137 174.899 174.700 0.103 0.000 1.496 604 T CA 0.157 62.363 62.100 0.176 0.000 1.006 604 T CB 1.858 70.914 68.868 0.313 0.000 1.457 604 T HN 0.781 nan 8.240 nan 0.000 0.497 605 S N 0.493 116.217 115.700 0.039 0.000 2.819 605 S HA 0.422 4.892 4.470 -0.000 0.000 0.249 605 S C -0.028 174.568 174.600 -0.006 0.000 1.030 605 S CA -0.573 57.649 58.200 0.038 0.000 1.052 605 S CB -0.147 63.052 63.200 -0.002 0.000 1.017 605 S HN 0.590 nan 8.310 nan 0.000 0.576 606 K N 1.417 121.708 120.400 -0.182 0.000 2.240 606 K HA 0.421 4.741 4.320 -0.000 0.000 0.271 606 K C 0.683 177.111 176.600 -0.287 0.000 1.018 606 K CA -0.720 55.349 56.287 -0.363 0.000 0.874 606 K CB 0.926 32.864 32.500 -0.936 0.000 1.098 606 K HN 0.024 nan 8.250 nan 0.000 0.458 607 M N 1.385 120.926 119.600 -0.099 0.000 2.080 607 M HA -0.189 4.291 4.480 -0.000 0.000 0.260 607 M C 1.902 178.066 176.300 -0.226 0.000 1.068 607 M CA 1.776 57.002 55.300 -0.123 0.000 1.109 607 M CB -0.809 31.726 32.600 -0.109 0.000 1.342 607 M HN 0.673 nan 8.290 nan 0.000 0.405 608 E N 0.247 120.300 120.200 -0.244 0.000 2.169 608 E HA -0.233 4.117 4.350 -0.000 0.000 0.202 608 E C 1.693 178.214 176.600 -0.131 0.000 1.016 608 E CA 1.967 58.251 56.400 -0.193 0.000 0.817 608 E CB -0.444 29.166 29.700 -0.151 0.000 0.736 608 E HN 0.695 nan 8.360 nan 0.000 0.462 609 H N -1.436 117.394 119.070 -0.399 0.000 2.457 609 H HA -0.065 4.491 4.556 -0.000 0.000 0.294 609 H C 1.514 176.781 175.328 -0.103 0.000 1.064 609 H CA 0.518 56.332 56.048 -0.390 0.000 1.330 609 H CB 0.238 29.698 29.762 -0.504 0.000 1.395 609 H HN 0.147 nan 8.280 nan 0.000 0.541 610 L N 0.386 121.574 121.223 -0.057 0.000 2.049 610 L HA -0.067 4.273 4.340 -0.000 0.000 0.203 610 L C 2.590 179.272 176.870 -0.314 0.000 1.074 610 L CA 1.282 56.065 54.840 -0.094 0.000 0.749 610 L CB -0.755 41.262 42.059 -0.070 0.000 0.907 610 L HN 0.114 nan 8.230 nan 0.000 0.439 611 R N 0.004 120.073 120.500 -0.718 0.000 2.113 611 R HA -0.199 4.141 4.340 -0.000 0.000 0.244 611 R C 1.620 177.762 176.300 -0.263 0.000 1.142 611 R CA 1.605 57.154 56.100 -0.918 0.000 0.953 611 R CB -0.014 29.875 30.300 -0.684 0.000 0.860 611 R HN 0.133 nan 8.270 nan 0.000 0.438 612 K N -0.063 120.298 120.400 -0.065 0.000 2.487 612 K HA 0.156 4.476 4.320 -0.000 0.000 0.192 612 K C 0.175 176.826 176.600 0.085 0.000 1.027 612 K CA 0.473 56.796 56.287 0.060 0.000 1.054 612 K CB 0.682 33.290 32.500 0.180 0.000 0.824 612 K HN 0.257 nan 8.250 nan 0.000 0.510 613 A N 1.239 124.108 122.820 0.082 0.000 2.271 613 A HA 0.184 4.504 4.320 -0.000 0.000 0.288 613 A C 0.559 178.194 177.584 0.083 0.000 1.094 613 A CA -0.436 51.662 52.037 0.101 0.000 0.828 613 A CB 0.532 19.604 19.000 0.120 0.000 1.091 613 A HN 0.007 nan 8.150 nan 0.000 0.493 614 D N 0.014 120.460 120.400 0.077 0.000 2.162 614 D HA 0.058 4.698 4.640 -0.000 0.000 0.205 614 D C 0.010 176.344 176.300 0.057 0.000 0.964 614 D CA 1.324 55.363 54.000 0.065 0.000 0.847 614 D CB 0.215 41.050 40.800 0.059 0.000 0.988 614 D HN 0.334 nan 8.370 nan 0.000 0.480 615 K N 0.316 120.746 120.400 0.051 0.000 2.464 615 K HA 0.505 4.825 4.320 -0.000 0.000 0.253 615 K C -0.344 176.272 176.600 0.027 0.000 0.933 615 K CA -0.548 55.727 56.287 -0.021 0.000 0.801 615 K CB 2.907 35.366 32.500 -0.068 0.000 1.271 615 K HN -0.085 nan 8.250 nan 0.000 0.430 616 I N 1.437 122.017 120.570 0.017 0.000 2.863 616 I HA 0.509 4.679 4.170 -0.000 0.000 0.311 616 I C -0.895 175.319 176.117 0.163 0.000 1.026 616 I CA -1.377 60.005 61.300 0.137 0.000 1.077 616 I CB 1.640 39.769 38.000 0.216 0.000 1.262 616 I HN 0.300 nan 8.210 nan 0.000 0.461 617 L N 4.819 126.195 121.223 0.254 0.000 2.661 617 L HA 0.499 4.839 4.340 -0.000 0.000 0.263 617 L C -1.566 175.465 176.870 0.269 0.000 0.956 617 L CA 0.118 55.151 54.840 0.323 0.000 0.918 617 L CB 1.350 43.602 42.059 0.321 0.000 1.280 617 L HN 0.357 nan 8.230 nan 0.000 0.416 618 I N 5.649 126.400 120.570 0.301 0.000 2.330 618 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 618 I C -0.709 175.545 176.117 0.228 0.000 1.001 618 I CA -0.720 60.698 61.300 0.197 0.000 1.193 618 I CB 1.501 39.542 38.000 0.067 0.000 1.345 618 I HN 0.405 nan 8.210 nan 0.000 0.461 619 L N 6.069 127.404 121.223 0.187 0.000 2.375 619 L HA 0.529 4.869 4.340 -0.000 0.000 0.268 619 L C -0.418 176.603 176.870 0.252 0.000 1.058 619 L CA -0.303 54.658 54.840 0.202 0.000 0.803 619 L CB 0.770 42.926 42.059 0.161 0.000 1.212 619 L HN 0.480 nan 8.230 nan 0.000 0.451 620 H N 2.039 121.183 119.070 0.125 0.000 3.163 620 H HA 0.244 4.800 4.556 -0.000 0.000 0.322 620 H C -1.160 174.239 175.328 0.119 0.000 1.047 620 H CA -0.736 55.379 56.048 0.111 0.000 1.418 620 H CB 0.704 30.535 29.762 0.116 0.000 2.016 620 H HN 0.500 nan 8.280 nan 0.000 0.454 621 Q N 3.672 123.306 119.800 -0.278 0.000 2.431 621 Q HA -0.179 4.161 4.340 -0.000 0.000 0.344 621 Q C 1.196 177.181 176.000 -0.025 0.000 1.384 621 Q CA 1.580 57.266 55.803 -0.195 0.000 0.984 621 Q CB -1.876 26.660 28.738 -0.336 0.000 1.204 621 Q HN 1.355 nan 8.270 nan 0.000 0.392 622 G N -0.769 108.057 108.800 0.044 0.000 2.200 622 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.268 622 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.268 622 G C 0.285 175.214 174.900 0.049 0.000 0.986 622 G CA 0.927 46.064 45.100 0.063 0.000 0.677 622 G HN 0.537 nan 8.290 nan 0.000 0.532 623 S N -1.274 114.466 115.700 0.067 0.000 2.704 623 S HA 0.685 5.155 4.470 -0.000 0.000 0.305 623 S C 0.275 174.950 174.600 0.125 0.000 1.107 623 S CA 0.210 58.455 58.200 0.076 0.000 0.993 623 S CB 1.822 65.067 63.200 0.075 0.000 1.110 623 S HN 0.711 nan 8.310 nan 0.000 0.534 624 S N 0.992 116.755 115.700 0.104 0.000 2.473 624 S HA 0.187 4.657 4.470 -0.000 0.000 0.312 624 S C 0.381 175.087 174.600 0.178 0.000 1.087 624 S CA -0.526 57.756 58.200 0.137 0.000 1.077 624 S CB -0.460 62.783 63.200 0.071 0.000 1.065 624 S HN 0.713 nan 8.310 nan 0.000 0.510 625 Y N 5.859 126.236 120.300 0.128 0.000 2.439 625 Y HA 0.297 4.847 4.550 -0.000 0.000 0.292 625 Y C -0.069 175.935 175.900 0.174 0.000 1.130 625 Y CA 0.601 58.777 58.100 0.127 0.000 1.254 625 Y CB 0.179 38.694 38.460 0.092 0.000 1.000 625 Y HN 0.707 nan 8.280 nan 0.000 0.554 626 F N -0.742 119.307 119.950 0.165 0.000 2.744 626 F HA 0.404 4.931 4.527 -0.000 0.000 0.311 626 F C -2.283 173.628 175.800 0.185 0.000 1.144 626 F CA -1.678 56.382 58.000 0.100 0.000 0.938 626 F CB 0.741 39.805 39.000 0.106 0.000 1.292 626 F HN -0.234 nan 8.300 nan 0.000 0.444 627 Y N 2.891 122.760 120.300 -0.717 0.000 2.521 627 Y HA 0.685 5.235 4.550 -0.000 0.000 0.332 627 Y C -0.503 175.007 175.900 -0.651 0.000 1.121 627 Y CA -0.062 57.848 58.100 -0.317 0.000 1.037 627 Y CB 2.098 40.449 38.460 -0.181 0.000 1.330 627 Y HN 1.355 nan 8.280 nan 0.000 0.452 628 G N 1.784 110.069 108.800 -0.858 0.000 2.354 628 G HA2 0.306 4.266 3.960 -0.000 0.000 0.582 628 G HA3 0.306 4.266 3.960 -0.000 0.000 0.582 628 G C -0.569 174.367 174.900 0.061 0.000 1.316 628 G CA -0.499 44.359 45.100 -0.403 0.000 0.995 628 G HN 1.201 nan 8.290 nan 0.000 0.573 629 T N -1.775 112.833 114.554 0.091 0.000 2.701 629 T HA 0.403 4.753 4.350 -0.000 0.000 0.303 629 T C 1.371 176.222 174.700 0.253 0.000 1.030 629 T CA 0.938 63.133 62.100 0.158 0.000 1.010 629 T CB 0.614 69.552 68.868 0.117 0.000 1.007 629 T HN 1.370 nan 8.240 nan 0.000 0.532 630 F N 0.946 120.936 119.950 0.066 0.000 2.186 630 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 630 F C 2.661 178.477 175.800 0.027 0.000 1.090 630 F CA 1.596 59.611 58.000 0.025 0.000 1.307 630 F CB -0.963 38.052 39.000 0.025 0.000 1.019 630 F HN 0.626 nan 8.300 nan 0.000 0.489 631 S N 0.251 115.938 115.700 -0.022 0.000 2.356 631 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 631 S C 1.840 176.392 174.600 -0.080 0.000 1.032 631 S CA 1.571 59.706 58.200 -0.110 0.000 1.005 631 S CB -0.423 62.778 63.200 0.002 0.000 0.867 631 S HN 0.500 nan 8.310 nan 0.000 0.449 632 E N 0.688 120.919 120.200 0.052 0.000 2.118 632 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 632 E C 2.069 178.790 176.600 0.202 0.000 0.992 632 E CA 0.957 57.446 56.400 0.149 0.000 0.804 632 E CB -0.296 29.540 29.700 0.227 0.000 0.741 632 E HN 0.284 nan 8.360 nan 0.000 0.458 633 L N 1.481 122.726 121.223 0.037 0.000 2.046 633 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 633 L C 2.161 178.874 176.870 -0.262 0.000 1.077 633 L CA 1.814 56.400 54.840 -0.423 0.000 0.747 633 L CB -0.276 41.377 42.059 -0.676 0.000 0.896 633 L HN 0.063 nan 8.230 nan 0.000 0.432 634 Q N -0.883 118.724 119.800 -0.322 0.000 2.119 634 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 634 Q C 2.217 178.147 176.000 -0.117 0.000 0.972 634 Q CA 1.838 57.489 55.803 -0.252 0.000 0.847 634 Q CB -0.340 28.190 28.738 -0.347 0.000 0.903 634 Q HN 0.765 nan 8.270 nan 0.000 0.433 635 S N 0.813 116.468 115.700 -0.075 0.000 2.371 635 S HA 0.022 4.492 4.470 -0.000 0.000 0.221 635 S C 1.930 176.533 174.600 0.005 0.000 1.036 635 S CA 0.361 58.542 58.200 -0.031 0.000 0.965 635 S CB -0.392 62.797 63.200 -0.019 0.000 0.845 635 S HN 0.261 nan 8.310 nan 0.000 0.475 636 L N 0.251 121.510 121.223 0.060 0.000 2.552 636 L HA 0.279 4.619 4.340 -0.000 0.000 0.227 636 L C 0.878 177.807 176.870 0.099 0.000 1.146 636 L CA 0.335 55.233 54.840 0.097 0.000 0.858 636 L CB -0.282 41.884 42.059 0.179 0.000 0.969 636 L HN 0.187 nan 8.230 nan 0.000 0.451 637 R N -0.207 120.337 120.500 0.074 0.000 2.583 637 R HA 0.183 4.523 4.340 -0.000 0.000 0.282 637 R C -1.897 174.447 176.300 0.073 0.000 1.288 637 R CA -1.064 55.096 56.100 0.100 0.000 1.415 637 R CB 0.209 30.600 30.300 0.152 0.000 1.331 637 R HN -0.034 nan 8.270 nan 0.000 0.719 638 P HA -0.182 nan 4.420 nan 0.000 0.216 638 P C 0.403 177.638 177.300 -0.107 0.000 1.150 638 P CA 1.246 64.310 63.100 -0.059 0.000 0.843 638 P CB 0.497 32.152 31.700 -0.076 0.000 0.787 639 D N -0.827 119.442 120.400 -0.219 0.000 2.097 639 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 639 D C 1.880 178.044 176.300 -0.226 0.000 0.989 639 D CA 0.853 54.515 54.000 -0.564 0.000 0.827 639 D CB -1.123 38.867 40.800 -1.349 0.000 0.966 639 D HN 0.158 nan 8.370 nan 0.000 0.456 640 F N 1.966 121.911 119.950 -0.008 0.000 2.031 640 F HA -0.221 4.306 4.527 -0.000 0.000 0.295 640 F C 2.494 178.333 175.800 0.065 0.000 1.133 640 F CA 1.718 59.866 58.000 0.246 0.000 1.188 640 F CB -0.464 38.679 39.000 0.239 0.000 0.974 640 F HN -0.166 nan 8.300 nan 0.000 0.473 641 S N -0.374 115.421 115.700 0.159 0.000 2.392 641 S HA -0.299 4.171 4.470 -0.000 0.000 0.232 641 S C 2.230 176.757 174.600 -0.122 0.000 1.041 641 S CA 1.493 59.678 58.200 -0.025 0.000 1.026 641 S CB -0.890 62.294 63.200 -0.027 0.000 0.845 641 S HN 0.584 nan 8.310 nan 0.000 0.465 642 S N 1.397 117.039 115.700 -0.097 0.000 2.345 642 S HA -0.141 4.329 4.470 -0.000 0.000 0.220 642 S C 1.915 176.441 174.600 -0.124 0.000 1.031 642 S CA 1.690 59.830 58.200 -0.101 0.000 0.996 642 S CB -0.322 62.823 63.200 -0.091 0.000 0.882 642 S HN 0.389 nan 8.310 nan 0.000 0.445 643 K N 0.644 120.985 120.400 -0.099 0.000 2.103 643 K HA 0.030 4.350 4.320 -0.000 0.000 0.207 643 K C 1.811 178.295 176.600 -0.194 0.000 1.048 643 K CA 1.398 57.623 56.287 -0.103 0.000 0.930 643 K CB -0.711 31.815 32.500 0.044 0.000 0.716 643 K HN 0.361 nan 8.250 nan 0.000 0.444 644 L N 0.061 121.089 121.223 -0.326 0.000 2.179 644 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 644 L C 1.805 178.501 176.870 -0.289 0.000 1.096 644 L CA 1.159 55.744 54.840 -0.425 0.000 0.779 644 L CB -0.339 41.291 42.059 -0.713 0.000 0.922 644 L HN 0.224 nan 8.230 nan 0.000 0.443 645 M N -1.315 118.171 119.600 -0.190 0.000 2.618 645 M HA 0.159 4.639 4.480 -0.000 0.000 0.240 645 M C 2.083 178.326 176.300 -0.095 0.000 1.123 645 M CA 0.548 55.788 55.300 -0.100 0.000 1.060 645 M CB -1.699 30.876 32.600 -0.042 0.000 1.535 645 M HN 0.210 nan 8.290 nan 0.000 0.507 646 G N 0.078 108.781 108.800 -0.160 0.000 2.433 646 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 646 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 646 G C 0.219 175.000 174.900 -0.200 0.000 1.186 646 G CA 0.157 45.121 45.100 -0.227 0.000 0.779 646 G HN 0.368 nan 8.290 nan 0.000 0.543 647 Y N 1.524 121.795 120.300 -0.048 0.000 2.610 647 Y HA 0.101 4.651 4.550 -0.000 0.000 0.332 647 Y C 1.514 177.399 175.900 -0.025 0.000 1.201 647 Y CA -0.160 57.953 58.100 0.022 0.000 1.465 647 Y CB 0.596 39.110 38.460 0.089 0.000 1.283 647 Y HN 0.064 nan 8.280 nan 0.000 0.563 648 D N 1.105 121.596 120.400 0.152 0.000 2.091 648 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 648 D C 0.767 177.087 176.300 0.035 0.000 0.980 648 D CA 1.860 55.905 54.000 0.075 0.000 0.831 648 D CB 0.036 40.882 40.800 0.076 0.000 0.987 648 D HN 0.624 nan 8.370 nan 0.000 0.460 649 T N -1.225 113.333 114.554 0.008 0.000 3.427 649 T HA 0.202 4.552 4.350 -0.000 0.000 0.306 649 T C 0.651 175.027 174.700 -0.540 0.000 1.733 649 T CA -0.728 61.304 62.100 -0.114 0.000 1.599 649 T CB -0.327 68.540 68.868 -0.002 0.000 0.964 649 T HN -0.135 nan 8.240 nan 0.000 0.701 650 F N 2.725 122.204 119.950 -0.785 0.000 2.084 650 F HA 0.029 4.556 4.527 -0.000 0.000 0.296 650 F C 1.397 176.656 175.800 -0.901 0.000 1.111 650 F CA 1.254 58.451 58.000 -1.339 0.000 1.224 650 F CB -0.106 38.498 39.000 -0.660 0.000 0.991 650 F HN 0.285 nan 8.300 nan 0.000 0.471 651 D N 0.148 120.338 120.400 -0.351 0.000 2.411 651 D HA -0.153 4.487 4.640 -0.000 0.000 0.226 651 D C 1.339 177.450 176.300 -0.316 0.000 0.988 651 D CA 0.942 54.742 54.000 -0.333 0.000 0.938 651 D CB -0.319 40.350 40.800 -0.218 0.000 0.883 651 D HN 0.565 nan 8.370 nan 0.000 0.525 652 Q N -0.856 118.752 119.800 -0.321 0.000 2.171 652 Q HA 0.105 4.445 4.340 -0.000 0.000 0.218 652 Q C -0.161 175.818 176.000 -0.034 0.000 0.822 652 Q CA -0.360 55.342 55.803 -0.169 0.000 0.987 652 Q CB 0.760 29.448 28.738 -0.083 0.000 1.144 652 Q HN 0.090 nan 8.270 nan 0.000 0.494 653 F N 2.138 121.896 119.950 -0.319 0.000 2.380 653 F HA 0.113 4.640 4.527 -0.000 0.000 0.325 653 F C 1.500 177.108 175.800 -0.319 0.000 1.136 653 F CA -1.249 56.550 58.000 -0.336 0.000 1.171 653 F CB 0.377 39.066 39.000 -0.519 0.000 1.230 653 F HN -0.094 nan 8.300 nan 0.000 0.554 654 T N -1.152 113.362 114.554 -0.067 0.000 2.906 654 T HA -0.022 4.328 4.350 -0.000 0.000 0.320 654 T C 1.148 175.757 174.700 -0.151 0.000 1.088 654 T CA -0.536 61.495 62.100 -0.115 0.000 1.120 654 T CB 0.793 69.593 68.868 -0.113 0.000 1.000 654 T HN 0.598 nan 8.240 nan 0.000 0.550 655 E N 0.744 120.851 120.200 -0.155 0.000 2.171 655 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 655 E C 1.802 178.323 176.600 -0.132 0.000 0.997 655 E CA 1.611 57.914 56.400 -0.162 0.000 0.810 655 E CB -0.121 29.471 29.700 -0.181 0.000 0.738 655 E HN 0.958 nan 8.360 nan 0.000 0.467 656 E N -0.032 120.099 120.200 -0.116 0.000 2.047 656 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 656 E C 2.229 178.773 176.600 -0.093 0.000 0.987 656 E CA 1.028 57.376 56.400 -0.087 0.000 0.799 656 E CB -0.034 29.620 29.700 -0.077 0.000 0.752 656 E HN -0.027 nan 8.360 nan 0.000 0.449 657 R N 0.919 121.341 120.500 -0.130 0.000 2.075 657 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 657 R C 2.269 178.484 176.300 -0.141 0.000 1.126 657 R CA 1.580 57.587 56.100 -0.155 0.000 0.963 657 R CB -0.195 29.957 30.300 -0.246 0.000 0.858 657 R HN 0.089 nan 8.270 nan 0.000 0.435 658 R N -0.459 119.901 120.500 -0.235 0.000 2.083 658 R HA -0.059 4.281 4.340 -0.000 0.000 0.237 658 R C 2.468 178.762 176.300 -0.010 0.000 1.137 658 R CA 1.796 57.677 56.100 -0.365 0.000 0.951 658 R CB -0.531 29.446 30.300 -0.540 0.000 0.851 658 R HN 0.192 nan 8.270 nan 0.000 0.434 659 S N 0.593 116.276 115.700 -0.028 0.000 2.368 659 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 659 S C 2.103 176.727 174.600 0.040 0.000 1.030 659 S CA 1.637 59.853 58.200 0.027 0.000 0.999 659 S CB -0.187 63.017 63.200 0.007 0.000 0.844 659 S HN 0.507 nan 8.310 nan 0.000 0.459 660 S N 1.322 117.029 115.700 0.011 0.000 2.399 660 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 660 S C 1.776 176.396 174.600 0.034 0.000 1.022 660 S CA 0.975 59.183 58.200 0.013 0.000 0.983 660 S CB -0.567 62.624 63.200 -0.014 0.000 0.803 660 S HN 0.508 nan 8.310 nan 0.000 0.480 661 I N 1.100 121.712 120.570 0.070 0.000 2.193 661 I HA -0.098 4.072 4.170 -0.000 0.000 0.240 661 I C 2.518 178.677 176.117 0.070 0.000 1.084 661 I CA 1.071 62.433 61.300 0.102 0.000 1.365 661 I CB -0.484 37.647 38.000 0.219 0.000 1.064 661 I HN 0.276 nan 8.210 nan 0.000 0.410 662 L N 0.308 121.603 121.223 0.121 0.000 2.021 662 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 662 L C 2.666 179.549 176.870 0.022 0.000 1.074 662 L CA 1.871 56.765 54.840 0.091 0.000 0.760 662 L CB -1.104 41.044 42.059 0.148 0.000 0.889 662 L HN 0.330 nan 8.230 nan 0.000 0.433 663 T N -0.879 113.690 114.554 0.024 0.000 2.674 663 T HA -0.198 4.152 4.350 -0.000 0.000 0.265 663 T C 1.737 176.406 174.700 -0.051 0.000 1.039 663 T CA 1.571 63.671 62.100 -0.000 0.000 1.150 663 T CB -0.209 68.688 68.868 0.048 0.000 0.864 663 T HN 0.410 nan 8.240 nan 0.000 0.427 664 E N 0.520 120.700 120.200 -0.035 0.000 2.058 664 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 664 E C 2.511 179.017 176.600 -0.158 0.000 0.997 664 E CA 1.487 57.847 56.400 -0.066 0.000 0.801 664 E CB -0.334 29.344 29.700 -0.038 0.000 0.746 664 E HN 0.346 nan 8.360 nan 0.000 0.450 665 T N 1.631 116.087 114.554 -0.163 0.000 2.684 665 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 665 T C 1.916 176.426 174.700 -0.316 0.000 1.036 665 T CA 0.949 62.879 62.100 -0.282 0.000 1.148 665 T CB -0.234 68.530 68.868 -0.174 0.000 0.863 665 T HN 0.093 nan 8.240 nan 0.000 0.436 666 L N 0.212 121.287 121.223 -0.247 0.000 2.191 666 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 666 L C 2.799 179.433 176.870 -0.394 0.000 1.103 666 L CA 1.267 55.836 54.840 -0.453 0.000 0.769 666 L CB -0.444 41.147 42.059 -0.780 0.000 0.908 666 L HN 0.176 nan 8.230 nan 0.000 0.438 667 R N -0.398 119.950 120.500 -0.253 0.000 2.093 667 R HA -0.049 4.291 4.340 -0.000 0.000 0.224 667 R C 2.444 178.710 176.300 -0.058 0.000 1.101 667 R CA 0.801 56.876 56.100 -0.042 0.000 0.979 667 R CB -0.106 30.199 30.300 0.009 0.000 0.877 667 R HN 0.308 nan 8.270 nan 0.000 0.441 668 R N -0.155 120.193 120.500 -0.253 0.000 2.075 668 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 668 R C 0.426 176.679 176.300 -0.078 0.000 1.126 668 R CA 1.066 56.971 56.100 -0.325 0.000 0.963 668 R CB 0.032 29.853 30.300 -0.799 0.000 0.858 668 R HN 0.117 nan 8.270 nan 0.000 0.435 669 F N 0.989 121.027 119.950 0.147 0.000 2.963 669 F HA 0.241 4.768 4.527 -0.000 0.000 0.321 669 F C 0.646 176.641 175.800 0.324 0.000 1.234 669 F CA -1.330 56.799 58.000 0.214 0.000 1.296 669 F CB -0.641 38.517 39.000 0.263 0.000 0.981 669 F HN -0.122 nan 8.300 nan 0.000 0.507 670 S N 0.000 115.926 115.700 0.377 0.000 2.498 670 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 670 S CA 0.000 58.434 58.200 0.391 0.000 1.107 670 S CB 0.000 63.390 63.200 0.317 0.000 0.593 670 S HN 0.000 nan 8.310 nan 0.000 0.517