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 2xxw_1_B DATA FIRST_RESID 430 DATA SEQUENCE NRSLIVTTIL EEPYVLFKKS DKPLYGNDRF EGYCIDLLRE LSTILGFTYE DATA SEQUENCE IRLVEDGKYG AQDDVNGQWN GMVRELIDHK ADLAVAPLAI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKXXXXX XXXXXGXXXX XXXXXXTXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXPID SADDLAKQTK DATA SEQUENCE IEYGAVEDGA TMTFFKKSKI STYDKMWAFM SSRRQSVLVK SNEEGIQRVL DATA SEQUENCE TSDYAFLMES TTIEFVTQRN CNLTQIGGLI DSKGYGVGTP MGSPYRKKIT DATA SEQUENCE IAILQLQEEG KLHMMKEKWW R 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 430 N HA 0.000 nan 4.740 nan 0.000 0.220 430 N C 0.000 175.543 175.510 0.055 0.000 1.280 430 N CA 0.000 53.081 53.050 0.051 0.000 0.885 430 N CB 0.000 38.527 38.487 0.067 0.000 1.341 431 R N 0.745 121.274 120.500 0.050 0.000 2.538 431 R HA 0.316 4.655 4.340 -0.001 0.000 0.282 431 R C -0.108 176.226 176.300 0.056 0.000 1.009 431 R CA -0.001 56.125 56.100 0.043 0.000 1.063 431 R CB 0.112 30.432 30.300 0.034 0.000 0.945 431 R HN 0.244 nan 8.270 nan 0.000 0.414 432 S N 3.359 119.089 115.700 0.050 0.000 2.569 432 S HA 0.088 4.557 4.470 -0.001 0.000 0.274 432 S C 0.569 175.191 174.600 0.036 0.000 1.353 432 S CA -0.513 57.728 58.200 0.068 0.000 1.023 432 S CB 0.354 63.583 63.200 0.049 0.000 0.876 432 S HN 0.419 nan 8.310 nan 0.000 0.540 433 L N 1.952 123.188 121.223 0.021 0.000 2.399 433 L HA 0.383 4.722 4.340 -0.001 0.000 0.266 433 L C -0.157 176.690 176.870 -0.039 0.000 1.114 433 L CA -0.718 54.058 54.840 -0.106 0.000 0.804 433 L CB 0.258 42.089 42.059 -0.381 0.000 1.146 433 L HN 0.435 nan 8.230 nan 0.000 0.451 434 I N 2.924 123.444 120.570 -0.083 0.000 2.315 434 I HA 0.225 4.395 4.170 -0.001 0.000 0.291 434 I C -0.067 175.983 176.117 -0.112 0.000 1.006 434 I CA -0.352 60.912 61.300 -0.059 0.000 1.265 434 I CB 1.317 39.285 38.000 -0.053 0.000 1.387 434 I HN 0.163 nan 8.210 nan 0.000 0.475 435 V N 5.496 125.352 119.914 -0.097 0.000 2.334 435 V HA 0.257 4.376 4.120 -0.001 0.000 0.281 435 V C 0.552 176.545 176.094 -0.168 0.000 1.016 435 V CA -0.576 61.627 62.300 -0.162 0.000 0.832 435 V CB 1.506 33.210 31.823 -0.197 0.000 0.999 435 V HN 0.819 nan 8.190 nan 0.000 0.439 436 T N 3.869 118.322 114.554 -0.169 0.000 2.856 436 T HA 0.548 4.897 4.350 -0.001 0.000 0.292 436 T C -0.095 174.484 174.700 -0.201 0.000 0.980 436 T CA 0.290 62.289 62.100 -0.168 0.000 1.091 436 T CB 1.110 69.894 68.868 -0.139 0.000 0.936 436 T HN 0.923 nan 8.240 nan 0.000 0.503 437 T N 3.555 117.968 114.554 -0.235 0.000 2.731 437 T HA 0.693 5.042 4.350 -0.001 0.000 0.300 437 T C -1.773 172.762 174.700 -0.275 0.000 1.283 437 T CA -0.682 61.259 62.100 -0.264 0.000 1.005 437 T CB 1.141 69.812 68.868 -0.328 0.000 1.420 437 T HN 0.687 nan 8.240 nan 0.000 0.503 438 I N 1.288 121.684 120.570 -0.291 0.000 2.827 438 I HA 0.525 4.695 4.170 -0.001 0.000 0.298 438 I C -1.317 174.656 176.117 -0.240 0.000 1.235 438 I CA -1.283 59.840 61.300 -0.295 0.000 1.021 438 I CB 1.830 39.555 38.000 -0.457 0.000 1.259 438 I HN 0.605 nan 8.210 nan 0.000 0.427 439 L N 5.425 126.533 121.223 -0.192 0.000 2.418 439 L HA 0.345 4.684 4.340 -0.001 0.000 0.274 439 L C -0.641 176.188 176.870 -0.069 0.000 1.135 439 L CA 0.458 55.209 54.840 -0.147 0.000 0.870 439 L CB 0.330 42.309 42.059 -0.134 0.000 1.154 439 L HN 0.478 nan 8.230 nan 0.000 0.462 440 E N 2.747 122.925 120.200 -0.038 0.000 2.531 440 E HA 0.115 4.465 4.350 -0.001 0.000 0.323 440 E C -1.108 175.504 176.600 0.020 0.000 0.908 440 E CA -0.424 56.010 56.400 0.056 0.000 0.792 440 E CB 1.097 30.884 29.700 0.145 0.000 1.360 440 E HN 0.489 nan 8.360 nan 0.000 0.394 441 E N 4.957 125.100 120.200 -0.096 0.000 2.338 441 E HA 0.231 4.581 4.350 -0.001 0.000 0.272 441 E C -1.744 174.386 176.600 -0.783 0.000 1.029 441 E CA -1.776 54.402 56.400 -0.371 0.000 0.872 441 E CB 0.835 30.369 29.700 -0.277 0.000 1.015 441 E HN 0.269 nan 8.360 nan 0.000 0.417 442 P HA 0.109 nan 4.420 nan 0.000 0.262 442 P C -0.431 176.389 177.300 -0.799 0.000 1.651 442 P CA 0.015 62.522 63.100 -0.988 0.000 1.119 442 P CB -0.034 30.976 31.700 -1.151 0.000 1.552 443 Y N -0.432 119.617 120.300 -0.419 0.000 2.206 443 Y HA 0.062 4.611 4.550 -0.001 0.000 0.292 443 Y C 1.295 176.995 175.900 -0.334 0.000 1.123 443 Y CA 0.760 58.702 58.100 -0.264 0.000 1.142 443 Y CB -0.106 38.270 38.460 -0.139 0.000 1.006 443 Y HN -0.250 nan 8.280 nan 0.000 0.518 444 V N 1.628 121.464 119.914 -0.130 0.000 2.777 444 V HA 0.472 4.592 4.120 -0.001 0.000 0.306 444 V C -0.880 175.117 176.094 -0.162 0.000 1.112 444 V CA -1.032 61.162 62.300 -0.178 0.000 0.917 444 V CB 2.137 33.857 31.823 -0.170 0.000 1.018 444 V HN 0.155 nan 8.190 nan 0.000 0.426 445 L N 0.323 121.464 121.223 -0.137 0.000 2.568 445 L HA 0.767 5.107 4.340 -0.001 0.000 0.257 445 L C -1.288 175.542 176.870 -0.066 0.000 1.024 445 L CA -0.863 53.914 54.840 -0.105 0.000 0.854 445 L CB 1.833 43.867 42.059 -0.042 0.000 1.460 445 L HN 0.342 nan 8.230 nan 0.000 0.409 446 F N 1.498 121.465 119.950 0.028 0.000 2.506 446 F HA 0.302 4.829 4.527 -0.001 0.000 0.371 446 F C 0.961 176.737 175.800 -0.039 0.000 1.078 446 F CA 0.072 58.038 58.000 -0.056 0.000 1.195 446 F CB 0.589 39.542 39.000 -0.077 0.000 1.099 446 F HN 0.489 nan 8.300 nan 0.000 0.548 447 K N 3.116 123.601 120.400 0.141 0.000 2.472 447 K HA -0.014 4.306 4.320 -0.001 0.000 0.280 447 K C -0.026 176.615 176.600 0.068 0.000 1.028 447 K CA -0.318 56.027 56.287 0.098 0.000 1.045 447 K CB 0.373 32.912 32.500 0.066 0.000 0.902 447 K HN 0.325 nan 8.250 nan 0.000 0.478 448 K N 2.273 122.713 120.400 0.067 0.000 2.349 448 K HA 0.114 4.433 4.320 -0.001 0.000 0.288 448 K C -1.130 175.475 176.600 0.008 0.000 1.058 448 K CA 0.214 56.522 56.287 0.035 0.000 0.953 448 K CB 0.861 33.387 32.500 0.044 0.000 0.997 448 K HN 0.446 nan 8.250 nan 0.000 0.477 449 S N 3.002 118.688 115.700 -0.023 0.000 2.541 449 S HA 0.310 4.780 4.470 -0.001 0.000 0.271 449 S C -0.281 174.292 174.600 -0.045 0.000 1.133 449 S CA -0.782 57.398 58.200 -0.033 0.000 0.876 449 S CB 0.959 64.128 63.200 -0.051 0.000 1.105 449 S HN 0.646 nan 8.310 nan 0.000 0.470 450 D N 2.015 122.395 120.400 -0.033 0.000 2.194 450 D HA 0.084 4.724 4.640 -0.001 0.000 0.204 450 D C 0.010 176.284 176.300 -0.043 0.000 0.964 450 D CA 1.114 55.094 54.000 -0.033 0.000 0.846 450 D CB 0.218 41.007 40.800 -0.019 0.000 0.962 450 D HN 0.506 nan 8.370 nan 0.000 0.490 451 K N 1.355 121.728 120.400 -0.045 0.000 2.138 451 K HA 0.443 4.763 4.320 -0.001 0.000 0.263 451 K C -2.636 173.899 176.600 -0.109 0.000 0.965 451 K CA -1.933 54.324 56.287 -0.050 0.000 0.868 451 K CB 1.259 33.748 32.500 -0.017 0.000 1.083 451 K HN -0.207 nan 8.250 nan 0.000 0.443 452 P HA 0.030 nan 4.420 nan 0.000 0.265 452 P C -0.778 176.219 177.300 -0.504 0.000 1.193 452 P CA 0.189 63.094 63.100 -0.325 0.000 0.765 452 P CB 0.450 31.955 31.700 -0.325 0.000 0.823 453 L N 3.509 124.408 121.223 -0.540 0.000 2.334 453 L HA 0.526 4.866 4.340 -0.001 0.000 0.272 453 L C -0.344 176.139 176.870 -0.645 0.000 1.020 453 L CA -0.887 53.678 54.840 -0.459 0.000 0.812 453 L CB 0.968 42.900 42.059 -0.212 0.000 1.264 453 L HN 0.361 nan 8.230 nan 0.000 0.439 454 Y N -0.460 119.820 120.300 -0.033 0.000 2.499 454 Y HA 0.638 5.187 4.550 -0.001 0.000 0.347 454 Y C 0.885 176.794 175.900 0.015 0.000 0.987 454 Y CA -0.133 57.959 58.100 -0.013 0.000 1.044 454 Y CB 1.692 40.150 38.460 -0.003 0.000 1.245 454 Y HN 0.811 nan 8.280 nan 0.000 0.461 455 G N 1.863 110.785 108.800 0.203 0.000 2.594 455 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.297 455 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.297 455 G C 0.832 175.880 174.900 0.248 0.000 1.273 455 G CA 0.731 45.956 45.100 0.207 0.000 0.974 455 G HN 0.719 nan 8.290 nan 0.000 0.552 456 N N 1.399 120.260 118.700 0.268 0.000 2.348 456 N HA -0.057 4.683 4.740 -0.001 0.000 0.185 456 N C 1.572 177.257 175.510 0.293 0.000 1.019 456 N CA 1.436 54.709 53.050 0.373 0.000 0.880 456 N CB -0.322 38.331 38.487 0.277 0.000 0.965 456 N HN 0.539 nan 8.380 nan 0.000 0.437 457 D N 0.414 120.903 120.400 0.149 0.000 2.350 457 D HA -0.059 4.580 4.640 -0.001 0.000 0.216 457 D C 1.482 177.772 176.300 -0.017 0.000 0.968 457 D CA 0.417 54.466 54.000 0.082 0.000 0.894 457 D CB 0.082 40.927 40.800 0.074 0.000 0.909 457 D HN 0.368 nan 8.370 nan 0.000 0.520 458 R N -0.556 119.832 120.500 -0.187 0.000 2.236 458 R HA 0.050 4.390 4.340 -0.001 0.000 0.208 458 R C 0.217 176.254 176.300 -0.437 0.000 1.036 458 R CA 0.364 56.220 56.100 -0.407 0.000 1.001 458 R CB 0.179 30.078 30.300 -0.669 0.000 0.896 458 R HN 0.051 nan 8.270 nan 0.000 0.464 459 F N 0.852 120.850 119.950 0.080 0.000 2.480 459 F HA 0.329 4.856 4.527 -0.001 0.000 0.329 459 F C 0.303 176.102 175.800 -0.002 0.000 1.091 459 F CA -1.185 56.810 58.000 -0.009 0.000 0.972 459 F CB 1.380 40.337 39.000 -0.070 0.000 1.150 459 F HN -0.058 nan 8.300 nan 0.000 0.467 460 E N 0.789 121.065 120.200 0.127 0.000 2.449 460 E HA 0.859 5.208 4.350 -0.001 0.000 0.278 460 E C -0.680 175.753 176.600 -0.278 0.000 0.992 460 E CA -1.322 55.107 56.400 0.047 0.000 0.807 460 E CB 2.540 32.368 29.700 0.213 0.000 1.350 460 E HN 0.962 nan 8.360 nan 0.000 0.462 461 G N -0.150 108.181 108.800 -0.781 0.000 2.351 461 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.353 461 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.353 461 G C -0.513 173.461 174.900 -1.543 0.000 1.358 461 G CA -0.308 43.757 45.100 -1.725 0.000 0.995 461 G HN 0.655 nan 8.290 nan 0.000 0.611 462 Y N -0.000 119.280 120.300 -1.699 0.000 2.069 462 Y HA -0.219 4.330 4.550 -0.001 0.000 0.278 462 Y C 3.056 178.765 175.900 -0.319 0.000 1.175 462 Y CA 3.278 60.950 58.100 -0.714 0.000 1.134 462 Y CB -0.566 37.814 38.460 -0.133 0.000 0.965 462 Y HN 0.598 nan 8.280 nan 0.000 0.498 463 C N 0.093 119.371 119.300 -0.036 0.000 2.422 463 C HA -0.161 4.298 4.460 -0.001 0.000 0.279 463 C C 2.719 177.561 174.990 -0.247 0.000 1.305 463 C CA 0.704 59.646 59.018 -0.125 0.000 1.757 463 C CB -1.407 26.304 27.740 -0.047 0.000 1.962 463 C HN 0.613 nan 8.230 nan 0.000 0.499 464 I N 1.230 121.652 120.570 -0.246 0.000 2.202 464 I HA -0.131 4.039 4.170 -0.001 0.000 0.242 464 I C 2.164 178.197 176.117 -0.139 0.000 1.091 464 I CA 1.738 62.932 61.300 -0.176 0.000 1.368 464 I CB -1.591 36.349 38.000 -0.101 0.000 1.058 464 I HN 0.304 nan 8.210 nan 0.000 0.410 465 D N 0.952 121.274 120.400 -0.130 0.000 2.092 465 D HA -0.200 4.439 4.640 -0.001 0.000 0.193 465 D C 2.183 178.381 176.300 -0.170 0.000 0.994 465 D CA 1.057 55.016 54.000 -0.068 0.000 0.828 465 D CB -0.478 40.351 40.800 0.049 0.000 0.963 465 D HN 0.176 nan 8.370 nan 0.000 0.450 466 L N 0.602 121.633 121.223 -0.320 0.000 2.013 466 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 466 L C 2.110 178.846 176.870 -0.224 0.000 1.073 466 L CA 1.451 56.094 54.840 -0.328 0.000 0.753 466 L CB -0.776 40.984 42.059 -0.498 0.000 0.890 466 L HN 0.075 nan 8.230 nan 0.000 0.432 467 L N -0.452 120.627 121.223 -0.240 0.000 2.083 467 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 467 L C 2.623 179.361 176.870 -0.220 0.000 1.083 467 L CA 1.682 56.368 54.840 -0.255 0.000 0.752 467 L CB -0.664 41.163 42.059 -0.387 0.000 0.899 467 L HN 0.266 nan 8.230 nan 0.000 0.433 468 R N -0.644 119.778 120.500 -0.129 0.000 2.075 468 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 468 R C 2.141 178.400 176.300 -0.069 0.000 1.126 468 R CA 1.288 57.370 56.100 -0.030 0.000 0.963 468 R CB -0.309 30.008 30.300 0.029 0.000 0.858 468 R HN 0.423 nan 8.270 nan 0.000 0.435 469 E N 1.033 121.186 120.200 -0.078 0.000 2.038 469 E HA -0.200 4.149 4.350 -0.001 0.000 0.195 469 E C 2.179 178.731 176.600 -0.080 0.000 1.000 469 E CA 1.156 57.516 56.400 -0.067 0.000 0.803 469 E CB -0.282 29.382 29.700 -0.060 0.000 0.750 469 E HN 0.341 nan 8.360 nan 0.000 0.448 470 L N 1.342 122.519 121.223 -0.077 0.000 2.012 470 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 470 L C 2.800 179.531 176.870 -0.232 0.000 1.073 470 L CA 1.715 56.541 54.840 -0.023 0.000 0.748 470 L CB -0.766 41.357 42.059 0.106 0.000 0.891 470 L HN 0.175 nan 8.230 nan 0.000 0.431 471 S N -0.914 114.453 115.700 -0.554 0.000 2.423 471 S HA -0.171 4.299 4.470 -0.001 0.000 0.231 471 S C 2.032 176.302 174.600 -0.550 0.000 1.014 471 S CA 1.415 58.877 58.200 -1.229 0.000 0.965 471 S CB -0.710 62.016 63.200 -0.789 0.000 0.785 471 S HN 0.605 nan 8.310 nan 0.000 0.495 472 T N 0.529 114.927 114.554 -0.259 0.000 2.812 472 T HA 0.154 4.504 4.350 -0.001 0.000 0.264 472 T C 1.882 176.528 174.700 -0.090 0.000 1.042 472 T CA 0.966 62.985 62.100 -0.135 0.000 1.140 472 T CB -0.749 68.075 68.868 -0.073 0.000 0.870 472 T HN 0.431 nan 8.240 nan 0.000 0.445 473 I N 0.562 121.091 120.570 -0.069 0.000 2.202 473 I HA -0.052 4.117 4.170 -0.001 0.000 0.242 473 I C 2.002 178.134 176.117 0.025 0.000 1.091 473 I CA 1.113 62.407 61.300 -0.009 0.000 1.368 473 I CB -0.235 37.776 38.000 0.019 0.000 1.058 473 I HN 0.192 nan 8.210 nan 0.000 0.410 474 L N 0.246 121.497 121.223 0.047 0.000 2.446 474 L HA 0.236 4.576 4.340 -0.001 0.000 0.219 474 L C 1.335 178.304 176.870 0.165 0.000 1.116 474 L CA 0.624 55.574 54.840 0.183 0.000 0.844 474 L CB -0.770 41.563 42.059 0.458 0.000 0.970 474 L HN 0.353 nan 8.230 nan 0.000 0.457 475 G N 0.421 109.218 108.800 -0.006 0.000 2.326 475 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.286 475 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.286 475 G C -0.045 174.920 174.900 0.107 0.000 1.096 475 G CA 0.381 45.484 45.100 0.004 0.000 1.003 475 G HN 0.298 nan 8.290 nan 0.000 0.503 476 F N -0.650 119.365 119.950 0.108 0.000 2.598 476 F HA 0.935 5.462 4.527 -0.001 0.000 0.327 476 F C 0.327 176.186 175.800 0.099 0.000 1.057 476 F CA -0.992 57.072 58.000 0.107 0.000 0.957 476 F CB 1.055 40.126 39.000 0.119 0.000 1.278 476 F HN 0.368 nan 8.300 nan 0.000 0.484 477 T N -0.702 114.042 114.554 0.317 0.000 2.948 477 T HA 0.806 5.155 4.350 -0.001 0.000 0.285 477 T C -1.272 173.601 174.700 0.289 0.000 1.019 477 T CA -0.582 61.586 62.100 0.115 0.000 1.013 477 T CB 1.832 70.676 68.868 -0.039 0.000 1.117 477 T HN 1.071 nan 8.240 nan 0.000 0.533 478 Y N -2.402 117.989 120.300 0.151 0.000 2.656 478 Y HA 0.750 5.300 4.550 -0.001 0.000 0.334 478 Y C -1.154 174.777 175.900 0.052 0.000 1.179 478 Y CA -1.337 56.825 58.100 0.103 0.000 1.050 478 Y CB 1.331 39.885 38.460 0.156 0.000 1.308 478 Y HN 0.887 nan 8.280 nan 0.000 0.456 479 E N 2.247 122.589 120.200 0.237 0.000 2.218 479 E HA 0.539 4.889 4.350 -0.001 0.000 0.263 479 E C -1.540 175.144 176.600 0.140 0.000 0.879 479 E CA -0.783 55.715 56.400 0.163 0.000 0.762 479 E CB 1.394 31.144 29.700 0.082 0.000 1.166 479 E HN 0.735 nan 8.360 nan 0.000 0.415 480 I N 4.381 125.031 120.570 0.134 0.000 2.395 480 I HA 0.303 4.472 4.170 -0.001 0.000 0.289 480 I C 0.225 176.284 176.117 -0.097 0.000 1.023 480 I CA -0.192 61.065 61.300 -0.073 0.000 1.350 480 I CB 0.798 38.637 38.000 -0.268 0.000 1.409 480 I HN 0.330 nan 8.210 nan 0.000 0.507 481 R N 6.606 127.014 120.500 -0.155 0.000 2.483 481 R HA 0.488 4.827 4.340 -0.001 0.000 0.303 481 R C -1.176 175.033 176.300 -0.152 0.000 0.987 481 R CA -0.886 55.159 56.100 -0.091 0.000 0.881 481 R CB 1.828 32.104 30.300 -0.039 0.000 1.177 481 R HN 0.540 nan 8.270 nan 0.000 0.451 482 L N 3.051 124.204 121.223 -0.117 0.000 2.513 482 L HA 0.067 4.406 4.340 -0.001 0.000 0.272 482 L C 0.873 177.696 176.870 -0.079 0.000 1.187 482 L CA -0.144 54.624 54.840 -0.120 0.000 0.895 482 L CB 0.702 42.742 42.059 -0.031 0.000 1.147 482 L HN 0.364 nan 8.230 nan 0.000 0.483 483 V N 5.237 125.084 119.914 -0.111 0.000 2.584 483 V HA -0.110 4.010 4.120 -0.001 0.000 0.303 483 V C 1.444 177.512 176.094 -0.044 0.000 1.035 483 V CA 0.516 62.767 62.300 -0.081 0.000 1.172 483 V CB 0.553 32.312 31.823 -0.108 0.000 0.896 483 V HN 0.888 nan 8.190 nan 0.000 0.486 484 E N 3.436 123.625 120.200 -0.018 0.000 2.106 484 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 484 E C 1.319 177.923 176.600 0.007 0.000 0.984 484 E CA 1.506 57.909 56.400 0.004 0.000 0.806 484 E CB 0.035 29.743 29.700 0.013 0.000 0.750 484 E HN 1.066 nan 8.360 nan 0.000 0.458 485 D N -0.543 119.859 120.400 0.004 0.000 2.349 485 D HA -0.002 4.638 4.640 -0.001 0.000 0.224 485 D C 1.169 177.473 176.300 0.007 0.000 1.029 485 D CA 0.747 54.755 54.000 0.014 0.000 0.879 485 D CB -0.120 40.695 40.800 0.025 0.000 0.906 485 D HN 0.164 nan 8.370 nan 0.000 0.528 486 G N 0.230 109.019 108.800 -0.020 0.000 2.249 486 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.273 486 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.273 486 G C -0.079 174.791 174.900 -0.050 0.000 1.036 486 G CA 0.425 45.499 45.100 -0.043 0.000 0.824 486 G HN 0.497 nan 8.290 nan 0.000 0.504 487 K N -1.502 118.870 120.400 -0.047 0.000 2.259 487 K HA 0.556 4.876 4.320 -0.001 0.000 0.249 487 K C 0.638 177.210 176.600 -0.045 0.000 0.942 487 K CA -1.089 55.205 56.287 0.012 0.000 0.816 487 K CB 1.322 33.870 32.500 0.080 0.000 1.155 487 K HN 0.015 nan 8.250 nan 0.000 0.428 488 Y N 0.867 121.202 120.300 0.058 0.000 2.109 488 Y HA -0.024 4.525 4.550 -0.001 0.000 0.285 488 Y C 1.239 177.201 175.900 0.102 0.000 1.131 488 Y CA 1.418 59.554 58.100 0.060 0.000 1.121 488 Y CB 0.335 38.833 38.460 0.064 0.000 0.987 488 Y HN 0.806 nan 8.280 nan 0.000 0.495 489 G N -0.919 108.069 108.800 0.314 0.000 2.404 489 G HA2 0.475 4.435 3.960 -0.001 0.000 0.230 489 G HA3 0.475 4.435 3.960 -0.001 0.000 0.230 489 G C -1.693 173.435 174.900 0.381 0.000 1.516 489 G CA -0.528 44.772 45.100 0.333 0.000 1.026 489 G HN 0.466 nan 8.290 nan 0.000 0.660 490 A N 2.003 124.980 122.820 0.262 0.000 2.566 490 A HA 0.928 5.247 4.320 -0.001 0.000 0.292 490 A C -0.353 176.974 177.584 -0.429 0.000 1.112 490 A CA -0.580 51.447 52.037 -0.016 0.000 0.707 490 A CB 2.029 21.017 19.000 -0.019 0.000 1.302 490 A HN 1.038 nan 8.150 nan 0.000 0.409 491 Q N 0.487 119.699 119.800 -0.980 0.000 2.230 491 Q HA 0.397 4.736 4.340 -0.001 0.000 0.253 491 Q C -1.053 174.653 176.000 -0.491 0.000 0.919 491 Q CA -0.582 54.551 55.803 -1.117 0.000 0.908 491 Q CB 1.224 28.996 28.738 -1.610 0.000 1.245 491 Q HN 0.737 nan 8.270 nan 0.000 0.437 492 D N 1.913 122.112 120.400 -0.335 0.000 2.350 492 D HA -0.007 4.632 4.640 -0.001 0.000 0.249 492 D C 0.122 176.333 176.300 -0.150 0.000 1.119 492 D CA 0.004 53.901 54.000 -0.171 0.000 0.886 492 D CB 1.057 41.798 40.800 -0.099 0.000 1.195 492 D HN 0.486 nan 8.370 nan 0.000 0.437 493 D N 2.421 122.767 120.400 -0.091 0.000 2.097 493 D HA -0.144 4.496 4.640 -0.001 0.000 0.195 493 D C 2.023 178.297 176.300 -0.043 0.000 0.989 493 D CA 1.819 55.782 54.000 -0.062 0.000 0.827 493 D CB -0.326 40.459 40.800 -0.024 0.000 0.966 493 D HN 0.417 nan 8.370 nan 0.000 0.456 494 V N 1.440 121.337 119.914 -0.029 0.000 2.255 494 V HA -0.189 3.930 4.120 -0.001 0.000 0.243 494 V C 1.733 177.817 176.094 -0.017 0.000 1.038 494 V CA 2.119 64.410 62.300 -0.016 0.000 1.008 494 V CB -1.006 30.813 31.823 -0.007 0.000 0.645 494 V HN 0.095 nan 8.190 nan 0.000 0.449 495 N N 1.246 119.933 118.700 -0.022 0.000 2.424 495 N HA 0.222 4.961 4.740 -0.001 0.000 0.178 495 N C 1.548 177.049 175.510 -0.014 0.000 1.060 495 N CA 1.174 54.217 53.050 -0.012 0.000 0.901 495 N CB -0.147 38.337 38.487 -0.004 0.000 0.979 495 N HN 1.137 nan 8.380 nan 0.000 0.451 496 G N -0.730 108.041 108.800 -0.048 0.000 2.143 496 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.248 496 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.248 496 G C -0.508 174.362 174.900 -0.050 0.000 0.991 496 G CA 0.245 45.310 45.100 -0.059 0.000 0.689 496 G HN 0.520 nan 8.290 nan 0.000 0.522 497 Q N -1.222 118.546 119.800 -0.053 0.000 2.222 497 Q HA 0.553 4.892 4.340 -0.001 0.000 0.252 497 Q C -0.208 175.767 176.000 -0.042 0.000 0.926 497 Q CA -0.695 55.126 55.803 0.031 0.000 0.899 497 Q CB 1.066 29.834 28.738 0.049 0.000 1.250 497 Q HN 0.382 nan 8.270 nan 0.000 0.441 498 W N 1.667 122.976 121.300 0.014 0.000 2.415 498 W HA 0.259 4.918 4.660 -0.001 0.000 0.355 498 W C 0.366 176.896 176.519 0.018 0.000 1.161 498 W CA -0.132 57.223 57.345 0.017 0.000 1.315 498 W CB 0.706 30.173 29.460 0.011 0.000 1.261 498 W HN 0.695 nan 8.180 nan 0.000 0.636 499 N N -0.040 118.830 118.700 0.283 0.000 3.091 499 N HA 0.781 5.521 4.740 -0.001 0.000 0.329 499 N C 0.339 175.954 175.510 0.174 0.000 1.430 499 N CA -0.080 53.075 53.050 0.175 0.000 0.755 499 N CB 0.238 38.791 38.487 0.110 0.000 1.626 499 N HN 0.759 nan 8.380 nan 0.000 0.614 500 G N -0.499 108.361 108.800 0.101 0.000 2.601 500 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.252 500 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.252 500 G C 0.587 175.503 174.900 0.027 0.000 1.294 500 G CA 0.460 45.597 45.100 0.062 0.000 0.912 500 G HN 0.671 nan 8.290 nan 0.000 0.574 501 M N -0.400 119.196 119.600 -0.006 0.000 2.229 501 M HA -0.070 4.409 4.480 -0.001 0.000 0.264 501 M C 2.741 179.007 176.300 -0.057 0.000 1.063 501 M CA 1.829 57.099 55.300 -0.050 0.000 1.114 501 M CB -0.371 32.185 32.600 -0.073 0.000 1.387 501 M HN 0.383 nan 8.290 nan 0.000 0.420 502 V N -0.147 119.760 119.914 -0.013 0.000 2.343 502 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 502 V C 2.345 178.364 176.094 -0.124 0.000 1.051 502 V CA 1.782 64.017 62.300 -0.107 0.000 1.036 502 V CB -0.743 31.029 31.823 -0.086 0.000 0.654 502 V HN 0.400 nan 8.190 nan 0.000 0.451 503 R N 0.535 121.042 120.500 0.012 0.000 2.096 503 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 503 R C 2.171 178.456 176.300 -0.025 0.000 1.127 503 R CA 1.416 57.534 56.100 0.030 0.000 0.968 503 R CB -0.486 29.877 30.300 0.105 0.000 0.861 503 R HN 0.478 nan 8.270 nan 0.000 0.440 504 E N 0.296 120.471 120.200 -0.043 0.000 2.077 504 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 504 E C 2.034 178.572 176.600 -0.104 0.000 0.989 504 E CA 1.226 57.589 56.400 -0.061 0.000 0.800 504 E CB -0.251 29.407 29.700 -0.071 0.000 0.746 504 E HN 0.391 nan 8.360 nan 0.000 0.452 505 L N 0.263 121.391 121.223 -0.159 0.000 2.044 505 L HA -0.085 4.254 4.340 -0.001 0.000 0.205 505 L C 2.566 179.284 176.870 -0.254 0.000 1.075 505 L CA 0.682 55.377 54.840 -0.240 0.000 0.747 505 L CB -0.393 41.491 42.059 -0.291 0.000 0.903 505 L HN 0.068 nan 8.230 nan 0.000 0.435 506 I N 0.250 120.699 120.570 -0.201 0.000 2.151 506 I HA -0.325 3.844 4.170 -0.001 0.000 0.243 506 I C 1.594 177.735 176.117 0.039 0.000 1.080 506 I CA 1.404 62.626 61.300 -0.131 0.000 1.339 506 I CB -0.434 37.472 38.000 -0.157 0.000 1.039 506 I HN 0.286 nan 8.210 nan 0.000 0.409 507 D N -0.558 119.861 120.400 0.033 0.000 2.363 507 D HA -0.075 4.565 4.640 -0.001 0.000 0.226 507 D C 0.317 176.723 176.300 0.176 0.000 1.020 507 D CA 0.554 54.609 54.000 0.092 0.000 0.892 507 D CB -0.337 40.488 40.800 0.043 0.000 0.900 507 D HN 0.351 nan 8.370 nan 0.000 0.531 508 H N -1.709 117.322 119.070 -0.065 0.000 2.899 508 H HA -0.153 4.402 4.556 -0.001 0.000 0.282 508 H C 1.200 176.496 175.328 -0.053 0.000 1.198 508 H CA 0.726 56.737 56.048 -0.061 0.000 1.140 508 H CB -1.289 28.444 29.762 -0.048 0.000 1.317 508 H HN -0.050 nan 8.280 nan 0.000 0.375 509 K N -0.210 120.200 120.400 0.016 0.000 2.361 509 K HA 0.497 4.816 4.320 -0.001 0.000 0.196 509 K C 0.614 177.189 176.600 -0.041 0.000 1.039 509 K CA 0.905 57.189 56.287 -0.004 0.000 1.001 509 K CB 0.772 33.268 32.500 -0.006 0.000 0.795 509 K HN 0.447 nan 8.250 nan 0.000 0.495 510 A N -0.262 122.507 122.820 -0.084 0.000 2.454 510 A HA 0.413 4.733 4.320 -0.001 0.000 0.302 510 A C -0.412 177.074 177.584 -0.163 0.000 1.079 510 A CA -0.669 51.298 52.037 -0.117 0.000 0.731 510 A CB 1.094 20.015 19.000 -0.131 0.000 1.299 510 A HN 0.087 nan 8.150 nan 0.000 0.413 511 D N -0.004 120.285 120.400 -0.184 0.000 2.301 511 D HA 0.194 4.833 4.640 -0.001 0.000 0.206 511 D C 0.042 176.172 176.300 -0.284 0.000 0.979 511 D CA 1.144 55.005 54.000 -0.232 0.000 0.874 511 D CB 0.361 40.999 40.800 -0.270 0.000 0.968 511 D HN 0.411 nan 8.370 nan 0.000 0.510 512 L N -0.150 120.909 121.223 -0.275 0.000 2.424 512 L HA 0.595 4.935 4.340 -0.001 0.000 0.258 512 L C -1.130 175.613 176.870 -0.212 0.000 0.995 512 L CA -1.081 53.600 54.840 -0.265 0.000 0.821 512 L CB 2.525 44.390 42.059 -0.322 0.000 1.383 512 L HN -0.264 nan 8.230 nan 0.000 0.410 513 A N 1.869 124.582 122.820 -0.178 0.000 2.285 513 A HA 0.716 5.035 4.320 -0.001 0.000 0.310 513 A C -0.882 176.650 177.584 -0.087 0.000 1.266 513 A CA -0.418 51.537 52.037 -0.138 0.000 0.832 513 A CB 1.083 20.009 19.000 -0.123 0.000 1.163 513 A HN 0.346 nan 8.150 nan 0.000 0.499 514 V N 2.452 122.293 119.914 -0.121 0.000 2.275 514 V HA 0.712 4.831 4.120 -0.001 0.000 0.272 514 V C 0.357 176.387 176.094 -0.107 0.000 1.028 514 V CA 0.535 62.771 62.300 -0.106 0.000 0.810 514 V CB 0.095 31.808 31.823 -0.183 0.000 1.043 514 V HN 1.310 nan 8.190 nan 0.000 0.453 515 A N 6.311 129.118 122.820 -0.021 0.000 2.564 515 A HA 0.872 5.191 4.320 -0.001 0.000 0.291 515 A C -2.989 174.548 177.584 -0.079 0.000 1.102 515 A CA -1.094 50.900 52.037 -0.071 0.000 0.660 515 A CB 1.609 20.544 19.000 -0.108 0.000 1.283 515 A HN 0.375 nan 8.150 nan 0.000 0.430 516 P HA 0.280 nan 4.420 nan 0.000 0.226 516 P C -0.834 176.052 177.300 -0.689 0.000 1.783 516 P CA 0.184 62.589 63.100 -1.159 0.000 0.980 516 P CB -0.428 30.179 31.700 -1.823 0.000 1.967 517 L N 1.653 122.788 121.223 -0.147 0.000 2.257 517 L HA 0.562 4.901 4.340 -0.001 0.000 0.290 517 L C 0.080 177.073 176.870 0.205 0.000 1.044 517 L CA -0.820 54.112 54.840 0.153 0.000 0.810 517 L CB 0.812 43.035 42.059 0.273 0.000 1.193 517 L HN 0.130 nan 8.230 nan 0.000 0.425 518 A N 6.171 129.083 122.820 0.154 0.000 2.450 518 A HA 0.368 4.688 4.320 -0.001 0.000 0.255 518 A C 0.137 177.558 177.584 -0.272 0.000 1.096 518 A CA -0.259 51.784 52.037 0.010 0.000 0.778 518 A CB -0.370 18.611 19.000 -0.031 0.000 1.031 518 A HN 0.740 nan 8.150 nan 0.000 0.494 519 I N 3.342 123.588 120.570 -0.541 0.000 2.494 519 I HA 0.202 4.371 4.170 -0.001 0.000 0.289 519 I C 0.957 176.813 176.117 -0.435 0.000 1.106 519 I CA 0.532 61.268 61.300 -0.940 0.000 1.369 519 I CB 0.296 37.824 38.000 -0.786 0.000 1.410 519 I HN 0.804 nan 8.210 nan 0.000 0.523 520 T N 2.000 116.386 114.554 -0.281 0.000 2.887 520 T HA 0.258 4.608 4.350 -0.001 0.000 0.292 520 T C 0.656 175.398 174.700 0.071 0.000 1.087 520 T CA -0.662 61.414 62.100 -0.040 0.000 1.009 520 T CB 1.293 70.189 68.868 0.047 0.000 1.203 520 T HN 0.471 nan 8.240 nan 0.000 0.518 521 Y N 2.174 122.479 120.300 0.009 0.000 2.053 521 Y HA -0.164 4.386 4.550 -0.001 0.000 0.277 521 Y C 2.341 178.298 175.900 0.095 0.000 1.159 521 Y CA 2.740 60.863 58.100 0.038 0.000 1.125 521 Y CB -0.966 37.507 38.460 0.022 0.000 0.969 521 Y HN 0.499 nan 8.280 nan 0.000 0.492 522 V N -0.558 119.349 119.914 -0.012 0.000 2.343 522 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 522 V C 2.285 178.472 176.094 0.154 0.000 1.051 522 V CA 2.152 64.454 62.300 0.003 0.000 1.036 522 V CB -0.967 30.989 31.823 0.222 0.000 0.654 522 V HN 0.340 nan 8.190 nan 0.000 0.451 523 R N 0.391 121.007 120.500 0.193 0.000 2.092 523 R HA -0.107 4.232 4.340 -0.001 0.000 0.231 523 R C 2.393 178.722 176.300 0.048 0.000 1.119 523 R CA 1.581 57.730 56.100 0.083 0.000 0.970 523 R CB -0.367 30.105 30.300 0.286 0.000 0.864 523 R HN 0.598 nan 8.270 nan 0.000 0.440 524 E N 1.164 121.437 120.200 0.122 0.000 2.333 524 E HA -0.146 4.203 4.350 -0.001 0.000 0.198 524 E C 1.095 177.678 176.600 -0.028 0.000 1.007 524 E CA 1.245 57.713 56.400 0.114 0.000 0.845 524 E CB 0.167 29.932 29.700 0.109 0.000 0.766 524 E HN 0.156 nan 8.360 nan 0.000 0.507 525 K N -0.874 119.464 120.400 -0.105 0.000 2.365 525 K HA -0.002 4.317 4.320 -0.001 0.000 0.197 525 K C 1.568 178.100 176.600 -0.114 0.000 1.042 525 K CA 0.966 57.183 56.287 -0.116 0.000 0.987 525 K CB 0.556 32.959 32.500 -0.162 0.000 0.779 525 K HN 0.177 nan 8.250 nan 0.000 0.484 526 V N -1.893 117.903 119.914 -0.197 0.000 3.572 526 V HA 0.301 4.421 4.120 -0.001 0.000 0.260 526 V C 0.579 176.491 176.094 -0.304 0.000 1.324 526 V CA -0.365 61.764 62.300 -0.286 0.000 1.068 526 V CB -0.362 31.131 31.823 -0.550 0.000 0.837 526 V HN 0.154 nan 8.190 nan 0.000 0.450 527 I N -2.697 117.692 120.570 -0.303 0.000 3.264 527 I HA 0.774 4.943 4.170 -0.001 0.000 0.315 527 I C -1.573 174.372 176.117 -0.285 0.000 1.154 527 I CA -0.823 60.274 61.300 -0.339 0.000 0.962 527 I CB 2.215 39.920 38.000 -0.493 0.000 1.265 527 I HN -0.180 nan 8.210 nan 0.000 0.463 528 D N 1.296 121.506 120.400 -0.318 0.000 2.268 528 D HA 0.622 5.261 4.640 -0.001 0.000 0.249 528 D C -1.388 174.695 176.300 -0.362 0.000 1.008 528 D CA 0.217 54.093 54.000 -0.205 0.000 0.939 528 D CB 1.913 42.646 40.800 -0.112 0.000 1.170 528 D HN 0.342 nan 8.370 nan 0.000 0.468 529 F N 0.146 120.079 119.950 -0.028 0.000 2.565 529 F HA 0.241 4.768 4.527 -0.001 0.000 0.313 529 F C 0.780 176.590 175.800 0.016 0.000 1.091 529 F CA -0.929 57.067 58.000 -0.007 0.000 0.915 529 F CB 1.651 40.645 39.000 -0.010 0.000 1.208 529 F HN 0.146 nan 8.300 nan 0.000 0.453 530 S N 2.698 118.543 115.700 0.241 0.000 2.584 530 S HA 0.267 4.737 4.470 -0.001 0.000 0.270 530 S C 0.018 174.722 174.600 0.173 0.000 1.346 530 S CA -0.946 57.365 58.200 0.186 0.000 1.018 530 S CB 0.514 63.833 63.200 0.198 0.000 0.899 530 S HN 0.432 nan 8.310 nan 0.000 0.542 531 K N 2.119 122.592 120.400 0.122 0.000 2.469 531 K HA 0.185 4.504 4.320 -0.001 0.000 0.274 531 K C -2.258 174.393 176.600 0.084 0.000 0.983 531 K CA -1.383 54.952 56.287 0.079 0.000 0.974 531 K CB -0.433 32.107 32.500 0.067 0.000 0.913 531 K HN 0.575 nan 8.250 nan 0.000 0.493 532 P HA 0.057 nan 4.420 nan 0.000 0.275 532 P C 0.089 177.382 177.300 -0.012 0.000 1.227 532 P CA -0.175 62.861 63.100 -0.107 0.000 0.781 532 P CB 0.206 31.785 31.700 -0.201 0.000 0.906 533 F N 0.213 120.238 119.950 0.125 0.000 2.749 533 F HA 0.510 5.036 4.527 -0.001 0.000 0.300 533 F C 0.651 176.545 175.800 0.155 0.000 1.103 533 F CA -0.363 57.734 58.000 0.161 0.000 1.342 533 F CB 0.110 39.250 39.000 0.233 0.000 1.098 533 F HN 0.108 nan 8.300 nan 0.000 0.586 534 M N 1.319 120.820 119.600 -0.165 0.000 2.373 534 M HA 0.351 4.830 4.480 -0.001 0.000 0.290 534 M C -1.267 174.840 176.300 -0.321 0.000 1.143 534 M CA -0.419 54.808 55.300 -0.123 0.000 0.949 534 M CB 2.074 34.691 32.600 0.029 0.000 1.756 534 M HN 0.129 nan 8.290 nan 0.000 0.494 535 T N 3.359 117.761 114.554 -0.253 0.000 2.912 535 T HA 0.923 5.272 4.350 -0.001 0.000 0.288 535 T C -0.708 173.815 174.700 -0.295 0.000 1.030 535 T CA -0.441 61.481 62.100 -0.297 0.000 1.020 535 T CB 1.556 70.305 68.868 -0.200 0.000 1.056 535 T HN 0.855 nan 8.240 nan 0.000 0.480 536 L N -0.443 120.586 121.223 -0.323 0.000 2.995 536 L HA 1.020 5.360 4.340 -0.001 0.000 0.281 536 L C -0.283 176.433 176.870 -0.257 0.000 1.010 536 L CA -1.020 53.655 54.840 -0.276 0.000 1.019 536 L CB 0.781 42.632 42.059 -0.347 0.000 1.601 536 L HN 1.114 nan 8.230 nan 0.000 0.360 537 G N -0.477 108.190 108.800 -0.222 0.000 2.601 537 G HA2 0.587 4.546 3.960 -0.001 0.000 0.291 537 G HA3 0.587 4.546 3.960 -0.001 0.000 0.291 537 G C -1.704 173.067 174.900 -0.216 0.000 1.456 537 G CA -0.882 44.074 45.100 -0.240 0.000 0.804 537 G HN 0.685 nan 8.290 nan 0.000 0.499 538 I N 1.442 121.834 120.570 -0.296 0.000 2.556 538 I HA 0.404 4.573 4.170 -0.001 0.000 0.284 538 I C 0.815 176.822 176.117 -0.184 0.000 1.114 538 I CA 0.442 61.587 61.300 -0.259 0.000 1.418 538 I CB 1.314 39.065 38.000 -0.416 0.000 1.394 538 I HN 0.450 nan 8.210 nan 0.000 0.552 539 S N 6.142 121.786 115.700 -0.094 0.000 2.998 539 S HA 0.696 5.166 4.470 -0.001 0.000 0.321 539 S C -0.886 173.704 174.600 -0.016 0.000 1.171 539 S CA -0.641 57.531 58.200 -0.048 0.000 0.882 539 S CB 1.191 64.379 63.200 -0.021 0.000 1.301 539 S HN 0.400 nan 8.310 nan 0.000 0.629 540 I N 2.131 122.709 120.570 0.013 0.000 2.465 540 I HA 0.480 4.650 4.170 -0.001 0.000 0.291 540 I C -1.321 174.855 176.117 0.098 0.000 1.014 540 I CA -0.739 60.577 61.300 0.025 0.000 1.093 540 I CB 1.890 39.882 38.000 -0.014 0.000 1.267 540 I HN 0.390 nan 8.210 nan 0.000 0.431 541 L N 7.908 129.225 121.223 0.156 0.000 2.272 541 L HA 0.570 4.909 4.340 -0.001 0.000 0.289 541 L C -1.407 175.644 176.870 0.302 0.000 1.032 541 L CA 0.011 54.988 54.840 0.228 0.000 0.810 541 L CB 0.691 42.928 42.059 0.297 0.000 1.205 541 L HN 0.501 nan 8.230 nan 0.000 0.422 542 Y N 3.903 124.255 120.300 0.085 0.000 2.689 542 Y HA 0.535 5.084 4.550 -0.001 0.000 0.333 542 Y C -0.569 175.368 175.900 0.061 0.000 1.208 542 Y CA -1.374 56.768 58.100 0.070 0.000 1.055 542 Y CB 1.425 39.904 38.460 0.031 0.000 1.304 542 Y HN 0.612 nan 8.280 nan 0.000 0.455 543 R N 2.461 122.547 120.500 -0.690 0.000 2.679 543 R HA 0.291 4.631 4.340 -0.001 0.000 0.269 543 R C -0.292 175.777 176.300 -0.385 0.000 1.076 543 R CA -0.546 55.259 56.100 -0.491 0.000 1.160 543 R CB 0.600 30.595 30.300 -0.509 0.000 1.054 543 R HN 0.585 nan 8.270 nan 0.000 0.507 668 I N 1.235 121.845 120.570 0.066 0.000 2.452 668 I HA 0.221 4.390 4.170 -0.001 0.000 0.287 668 I C -0.430 175.708 176.117 0.034 0.000 1.079 668 I CA 0.467 61.784 61.300 0.028 0.000 1.387 668 I CB 0.894 38.886 38.000 -0.014 0.000 1.404 668 I HN -0.173 nan 8.210 nan 0.000 0.522 669 D N 4.533 124.937 120.400 0.006 0.000 2.513 669 D HA 0.183 4.823 4.640 -0.001 0.000 0.222 669 D C -0.267 176.032 176.300 -0.002 0.000 1.210 669 D CA 0.283 54.290 54.000 0.012 0.000 0.825 669 D CB 0.646 41.453 40.800 0.013 0.000 1.037 669 D HN 0.685 nan 8.370 nan 0.000 0.506 670 S N -1.744 113.942 115.700 -0.024 0.000 2.636 670 S HA 0.623 5.093 4.470 -0.001 0.000 0.268 670 S C 0.705 175.270 174.600 -0.059 0.000 1.159 670 S CA -0.188 57.998 58.200 -0.023 0.000 0.815 670 S CB 0.956 64.151 63.200 -0.008 0.000 1.130 670 S HN -0.151 nan 8.310 nan 0.000 0.471 671 A N 0.622 123.432 122.820 -0.017 0.000 2.015 671 A HA 0.052 4.372 4.320 -0.001 0.000 0.219 671 A C 1.422 178.959 177.584 -0.078 0.000 1.163 671 A CA 1.911 53.925 52.037 -0.038 0.000 0.646 671 A CB -1.240 17.864 19.000 0.174 0.000 0.806 671 A HN 0.810 nan 8.150 nan 0.000 0.448 672 D N 0.714 121.089 120.400 -0.042 0.000 2.144 672 D HA -0.125 4.514 4.640 -0.001 0.000 0.199 672 D C 1.232 177.476 176.300 -0.093 0.000 0.984 672 D CA 1.352 55.313 54.000 -0.065 0.000 0.834 672 D CB -0.378 40.390 40.800 -0.052 0.000 0.955 672 D HN 0.384 nan 8.370 nan 0.000 0.465 673 D N 0.283 120.624 120.400 -0.099 0.000 2.104 673 D HA -0.112 4.528 4.640 -0.001 0.000 0.194 673 D C 2.329 178.524 176.300 -0.174 0.000 0.994 673 D CA 0.517 54.451 54.000 -0.110 0.000 0.830 673 D CB -0.393 40.351 40.800 -0.094 0.000 0.959 673 D HN 0.227 nan 8.370 nan 0.000 0.452 674 L N 0.615 121.673 121.223 -0.276 0.000 2.046 674 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 674 L C 2.483 179.092 176.870 -0.436 0.000 1.077 674 L CA 1.105 55.669 54.840 -0.460 0.000 0.747 674 L CB -0.392 41.205 42.059 -0.770 0.000 0.896 674 L HN -0.016 nan 8.230 nan 0.000 0.432 675 A N 0.791 123.416 122.820 -0.326 0.000 2.019 675 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 675 A C 2.221 179.759 177.584 -0.076 0.000 1.164 675 A CA 1.818 53.751 52.037 -0.173 0.000 0.644 675 A CB -0.370 18.587 19.000 -0.071 0.000 0.805 675 A HN 0.575 nan 8.150 nan 0.000 0.449 676 K N -0.554 119.796 120.400 -0.084 0.000 2.356 676 K HA 0.063 4.383 4.320 -0.001 0.000 0.195 676 K C 0.628 177.209 176.600 -0.031 0.000 1.037 676 K CA 0.421 56.683 56.287 -0.040 0.000 1.014 676 K CB -0.065 32.412 32.500 -0.038 0.000 0.815 676 K HN 0.596 nan 8.250 nan 0.000 0.507 677 Q N 0.408 120.173 119.800 -0.058 0.000 2.333 677 Q HA 0.330 4.669 4.340 -0.001 0.000 0.266 677 Q C 0.398 176.379 176.000 -0.033 0.000 1.053 677 Q CA -0.477 55.306 55.803 -0.034 0.000 0.890 677 Q CB 1.638 30.350 28.738 -0.043 0.000 1.337 677 Q HN 0.080 nan 8.270 nan 0.000 0.474 678 T N -4.406 110.159 114.554 0.018 0.000 3.046 678 T HA 0.179 4.529 4.350 -0.001 0.000 0.270 678 T C 1.146 175.915 174.700 0.114 0.000 0.920 678 T CA 0.083 62.229 62.100 0.077 0.000 0.874 678 T CB -0.054 68.941 68.868 0.212 0.000 1.214 678 T HN 0.604 nan 8.240 nan 0.000 0.536 679 K N 1.703 122.147 120.400 0.073 0.000 1.991 679 K HA 0.033 4.353 4.320 -0.001 0.000 0.212 679 K C 0.503 177.162 176.600 0.097 0.000 1.049 679 K CA 1.050 57.386 56.287 0.081 0.000 0.932 679 K CB -0.478 32.057 32.500 0.059 0.000 0.717 679 K HN 0.497 nan 8.250 nan 0.000 0.441 680 I N 3.172 123.780 120.570 0.063 0.000 2.494 680 I HA -0.011 4.159 4.170 -0.001 0.000 0.289 680 I C 0.187 176.360 176.117 0.093 0.000 1.106 680 I CA 0.060 61.398 61.300 0.063 0.000 1.369 680 I CB 0.578 38.546 38.000 -0.054 0.000 1.410 680 I HN 0.266 nan 8.210 nan 0.000 0.523 681 E N 6.378 126.690 120.200 0.186 0.000 2.374 681 E HA 0.336 4.686 4.350 -0.001 0.000 0.260 681 E C -1.276 175.392 176.600 0.114 0.000 1.101 681 E CA -0.221 56.334 56.400 0.259 0.000 0.907 681 E CB 1.183 31.125 29.700 0.403 0.000 1.014 681 E HN 0.524 nan 8.360 nan 0.000 0.427 682 Y N -2.092 118.209 120.300 0.000 0.000 2.558 682 Y HA 0.679 5.228 4.550 -0.001 0.000 0.333 682 Y C -0.379 175.528 175.900 0.012 0.000 1.125 682 Y CA -0.907 56.986 58.100 -0.345 0.000 1.039 682 Y CB 1.230 39.444 38.460 -0.410 0.000 1.331 682 Y HN 0.583 nan 8.280 nan 0.000 0.456 683 G N 0.322 109.177 108.800 0.092 0.000 2.731 683 G HA2 0.900 4.860 3.960 -0.001 0.000 0.309 683 G HA3 0.900 4.860 3.960 -0.001 0.000 0.309 683 G C -1.838 173.150 174.900 0.148 0.000 1.273 683 G CA -0.455 44.797 45.100 0.254 0.000 0.798 683 G HN 1.507 nan 8.290 nan 0.000 0.509 684 A N -1.691 121.250 122.820 0.201 0.000 2.557 684 A HA 0.747 5.067 4.320 -0.001 0.000 0.292 684 A C -0.995 176.766 177.584 0.295 0.000 1.139 684 A CA -0.396 51.620 52.037 -0.035 0.000 0.665 684 A CB 0.787 19.727 19.000 -0.100 0.000 1.285 684 A HN 1.518 nan 8.150 nan 0.000 0.433 685 V N 1.638 121.714 119.914 0.269 0.000 2.585 685 V HA 0.141 4.260 4.120 -0.001 0.000 0.296 685 V C 0.794 177.024 176.094 0.226 0.000 1.035 685 V CA 0.246 62.736 62.300 0.316 0.000 1.084 685 V CB 0.828 32.824 31.823 0.287 0.000 0.953 685 V HN 0.853 nan 8.190 nan 0.000 0.483 686 E N 4.292 124.624 120.200 0.220 0.000 2.324 686 E HA 0.066 4.415 4.350 -0.001 0.000 0.271 686 E C -0.240 176.463 176.600 0.171 0.000 1.028 686 E CA -0.246 56.267 56.400 0.188 0.000 0.890 686 E CB 0.215 30.010 29.700 0.160 0.000 1.004 686 E HN 0.775 nan 8.360 nan 0.000 0.431 687 D N 2.163 122.654 120.400 0.151 0.000 2.835 687 D HA -0.137 4.503 4.640 -0.001 0.000 0.230 687 D C -0.278 176.112 176.300 0.150 0.000 1.130 687 D CA 1.275 55.351 54.000 0.127 0.000 0.738 687 D CB -1.474 39.398 40.800 0.121 0.000 1.090 687 D HN 0.528 nan 8.370 nan 0.000 0.433 688 G N -1.542 107.332 108.800 0.123 0.000 2.685 688 G HA2 0.646 4.606 3.960 -0.001 0.000 0.298 688 G HA3 0.646 4.606 3.960 -0.001 0.000 0.298 688 G C 1.023 175.950 174.900 0.045 0.000 1.277 688 G CA -0.090 45.054 45.100 0.073 0.000 0.986 688 G HN 0.165 nan 8.290 nan 0.000 0.487 689 A N -0.610 122.210 122.820 -0.001 0.000 2.019 689 A HA 0.026 4.346 4.320 -0.001 0.000 0.219 689 A C 2.294 179.891 177.584 0.021 0.000 1.164 689 A CA 2.520 54.565 52.037 0.014 0.000 0.644 689 A CB -0.683 18.305 19.000 -0.021 0.000 0.805 689 A HN 0.559 nan 8.150 nan 0.000 0.449 690 T N -0.643 113.919 114.554 0.014 0.000 2.770 690 T HA -0.091 4.259 4.350 -0.001 0.000 0.263 690 T C 1.961 176.798 174.700 0.227 0.000 1.039 690 T CA 1.356 63.497 62.100 0.069 0.000 1.142 690 T CB -0.250 68.630 68.868 0.020 0.000 0.868 690 T HN 0.487 nan 8.240 nan 0.000 0.435 691 M N 1.026 120.732 119.600 0.177 0.000 2.108 691 M HA -0.164 4.315 4.480 -0.001 0.000 0.261 691 M C 2.141 178.460 176.300 0.032 0.000 1.066 691 M CA 1.635 57.054 55.300 0.199 0.000 1.107 691 M CB -0.583 32.126 32.600 0.182 0.000 1.356 691 M HN 0.212 nan 8.290 nan 0.000 0.406 692 T N 0.569 115.121 114.554 -0.003 0.000 2.746 692 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 692 T C 1.312 175.943 174.700 -0.114 0.000 1.039 692 T CA 1.619 63.660 62.100 -0.098 0.000 1.142 692 T CB -0.574 68.280 68.868 -0.023 0.000 0.866 692 T HN 0.510 nan 8.240 nan 0.000 0.444 693 F N 1.332 121.178 119.950 -0.174 0.000 2.065 693 F HA -0.153 4.373 4.527 -0.001 0.000 0.298 693 F C 1.708 177.305 175.800 -0.338 0.000 1.112 693 F CA 1.370 59.200 58.000 -0.284 0.000 1.212 693 F CB -0.570 38.183 39.000 -0.412 0.000 0.975 693 F HN 0.110 nan 8.300 nan 0.000 0.476 694 F N 0.849 120.691 119.950 -0.180 0.000 2.146 694 F HA -0.103 4.423 4.527 -0.001 0.000 0.298 694 F C 2.554 178.069 175.800 -0.475 0.000 1.096 694 F CA 1.794 59.664 58.000 -0.215 0.000 1.275 694 F CB -0.893 38.184 39.000 0.128 0.000 1.008 694 F HN -0.080 nan 8.300 nan 0.000 0.480 695 K N 0.338 120.305 120.400 -0.722 0.000 2.152 695 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 695 K C 1.246 177.449 176.600 -0.662 0.000 1.048 695 K CA 1.309 56.766 56.287 -1.383 0.000 0.933 695 K CB 0.091 31.817 32.500 -1.290 0.000 0.721 695 K HN 0.057 nan 8.250 nan 0.000 0.447 696 K N 0.097 120.224 120.400 -0.456 0.000 2.358 696 K HA 0.105 4.425 4.320 -0.001 0.000 0.200 696 K C 0.349 176.768 176.600 -0.302 0.000 1.030 696 K CA 0.007 56.110 56.287 -0.307 0.000 1.097 696 K CB 0.929 33.291 32.500 -0.231 0.000 0.862 696 K HN -0.051 nan 8.250 nan 0.000 0.534 697 S N 1.210 116.675 115.700 -0.392 0.000 2.548 697 S HA 0.156 4.625 4.470 -0.001 0.000 0.277 697 S C 0.817 175.326 174.600 -0.153 0.000 1.315 697 S CA -0.229 57.748 58.200 -0.371 0.000 1.050 697 S CB 0.801 63.669 63.200 -0.553 0.000 0.918 697 S HN 0.112 nan 8.310 nan 0.000 0.497 698 K N 3.187 123.515 120.400 -0.120 0.000 2.400 698 K HA 0.190 4.509 4.320 -0.001 0.000 0.194 698 K C 0.107 176.680 176.600 -0.045 0.000 1.033 698 K CA 0.060 56.309 56.287 -0.063 0.000 1.021 698 K CB 0.044 32.506 32.500 -0.063 0.000 0.808 698 K HN 0.553 nan 8.250 nan 0.000 0.505 699 I N 1.958 122.500 120.570 -0.047 0.000 2.662 699 I HA -0.109 4.060 4.170 -0.001 0.000 0.285 699 I C 1.884 177.944 176.117 -0.093 0.000 1.161 699 I CA 0.545 61.793 61.300 -0.086 0.000 1.415 699 I CB 0.729 38.657 38.000 -0.121 0.000 1.385 699 I HN 0.113 nan 8.210 nan 0.000 0.552 700 S N 5.200 120.839 115.700 -0.101 0.000 2.389 700 S HA -0.252 4.217 4.470 -0.001 0.000 0.229 700 S C 1.875 176.441 174.600 -0.057 0.000 1.048 700 S CA 2.660 60.823 58.200 -0.061 0.000 1.117 700 S CB -0.087 63.074 63.200 -0.065 0.000 1.020 700 S HN 0.812 nan 8.310 nan 0.000 0.430 701 T N 0.778 115.230 114.554 -0.169 0.000 2.665 701 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 701 T C 1.586 176.332 174.700 0.076 0.000 1.035 701 T CA 1.979 63.997 62.100 -0.137 0.000 1.151 701 T CB -0.604 68.073 68.868 -0.319 0.000 0.862 701 T HN 0.558 nan 8.240 nan 0.000 0.438 702 Y N 1.283 121.687 120.300 0.173 0.000 2.263 702 Y HA 0.038 4.588 4.550 -0.001 0.000 0.292 702 Y C 2.421 178.520 175.900 0.332 0.000 1.130 702 Y CA -0.110 58.188 58.100 0.330 0.000 1.179 702 Y CB -1.111 37.441 38.460 0.154 0.000 0.998 702 Y HN 0.222 nan 8.280 nan 0.000 0.532 703 D N 0.522 121.107 120.400 0.309 0.000 2.123 703 D HA -0.200 4.439 4.640 -0.001 0.000 0.196 703 D C 2.155 178.634 176.300 0.298 0.000 0.992 703 D CA 1.556 55.721 54.000 0.275 0.000 0.833 703 D CB -0.080 40.810 40.800 0.150 0.000 0.954 703 D HN 0.238 nan 8.370 nan 0.000 0.455 704 K N -0.636 119.897 120.400 0.222 0.000 2.032 704 K HA -0.132 4.187 4.320 -0.001 0.000 0.209 704 K C 2.291 179.047 176.600 0.260 0.000 1.048 704 K CA 1.310 57.711 56.287 0.191 0.000 0.927 704 K CB -0.116 32.458 32.500 0.124 0.000 0.712 704 K HN 0.209 nan 8.250 nan 0.000 0.441 705 M N -0.505 119.290 119.600 0.324 0.000 2.279 705 M HA -0.177 4.303 4.480 -0.001 0.000 0.264 705 M C 1.962 178.488 176.300 0.377 0.000 1.062 705 M CA 1.240 56.766 55.300 0.376 0.000 1.099 705 M CB -0.280 32.478 32.600 0.263 0.000 1.394 705 M HN 0.430 nan 8.290 nan 0.000 0.426 706 W N 1.048 122.474 121.300 0.209 0.000 2.476 706 W HA -0.046 4.613 4.660 -0.001 0.000 0.281 706 W C 2.095 178.683 176.519 0.115 0.000 1.230 706 W CA 1.181 58.619 57.345 0.155 0.000 1.287 706 W CB -0.051 29.520 29.460 0.186 0.000 1.108 706 W HN 0.194 nan 8.180 nan 0.000 0.567 707 A N 1.005 123.823 122.820 -0.003 0.000 1.883 707 A HA -0.277 4.043 4.320 -0.001 0.000 0.217 707 A C 1.869 179.344 177.584 -0.181 0.000 1.186 707 A CA 1.826 53.778 52.037 -0.141 0.000 0.624 707 A CB -1.635 17.380 19.000 0.024 0.000 0.822 707 A HN 0.445 nan 8.150 nan 0.000 0.444 708 F N 0.243 120.089 119.950 -0.174 0.000 2.075 708 F HA -0.199 4.327 4.527 -0.001 0.000 0.297 708 F C 2.396 177.987 175.800 -0.349 0.000 1.113 708 F CA 2.299 60.161 58.000 -0.231 0.000 1.218 708 F CB -0.288 38.588 39.000 -0.207 0.000 0.984 708 F HN 0.159 nan 8.300 nan 0.000 0.472 709 M N -0.819 118.681 119.600 -0.166 0.000 2.117 709 M HA -0.217 4.262 4.480 -0.001 0.000 0.262 709 M C 2.526 178.520 176.300 -0.511 0.000 1.065 709 M CA 1.825 56.961 55.300 -0.273 0.000 1.114 709 M CB -0.764 31.814 32.600 -0.036 0.000 1.361 709 M HN 0.240 nan 8.290 nan 0.000 0.408 710 S N 0.358 115.533 115.700 -0.875 0.000 2.382 710 S HA -0.121 4.348 4.470 -0.001 0.000 0.228 710 S C 1.983 176.276 174.600 -0.512 0.000 1.027 710 S CA 1.783 59.419 58.200 -0.940 0.000 0.991 710 S CB -0.233 62.144 63.200 -1.371 0.000 0.823 710 S HN 0.623 nan 8.310 nan 0.000 0.469 711 S N 0.435 115.853 115.700 -0.471 0.000 2.453 711 S HA 0.109 4.578 4.470 -0.001 0.000 0.231 711 S C 1.314 175.702 174.600 -0.353 0.000 1.005 711 S CA 0.243 58.231 58.200 -0.354 0.000 0.949 711 S CB -0.237 62.770 63.200 -0.322 0.000 0.774 711 S HN 0.512 nan 8.310 nan 0.000 0.510 712 R N 0.312 120.551 120.500 -0.435 0.000 2.700 712 R HA 0.395 4.735 4.340 -0.001 0.000 0.377 712 R C 1.632 177.790 176.300 -0.237 0.000 1.130 712 R CA -0.319 55.561 56.100 -0.368 0.000 1.055 712 R CB 0.072 30.043 30.300 -0.550 0.000 1.387 712 R HN 0.325 nan 8.270 nan 0.000 0.580 713 R N 1.392 121.767 120.500 -0.207 0.000 2.133 713 R HA -0.252 4.087 4.340 -0.001 0.000 0.245 713 R C 1.118 177.387 176.300 -0.051 0.000 1.137 713 R CA 2.015 58.045 56.100 -0.117 0.000 0.947 713 R CB 0.096 30.338 30.300 -0.097 0.000 0.865 713 R HN 0.303 nan 8.270 nan 0.000 0.437 714 Q N -0.874 118.891 119.800 -0.058 0.000 2.415 714 Q HA 0.003 4.343 4.340 -0.001 0.000 0.206 714 Q C 0.922 176.904 176.000 -0.030 0.000 0.946 714 Q CA 0.899 56.684 55.803 -0.030 0.000 0.951 714 Q CB 0.708 29.427 28.738 -0.031 0.000 1.026 714 Q HN 0.448 nan 8.270 nan 0.000 0.510 715 S N -2.435 113.240 115.700 -0.042 0.000 2.728 715 S HA 0.065 4.535 4.470 -0.001 0.000 0.257 715 S C 1.123 175.721 174.600 -0.003 0.000 1.060 715 S CA 0.123 58.301 58.200 -0.036 0.000 1.126 715 S CB 0.518 63.688 63.200 -0.051 0.000 1.099 715 S HN 0.177 nan 8.310 nan 0.000 0.617 716 V N -1.580 118.355 119.914 0.035 0.000 3.485 716 V HA 0.549 4.668 4.120 -0.001 0.000 0.280 716 V C 0.053 176.297 176.094 0.251 0.000 1.495 716 V CA -0.333 62.079 62.300 0.187 0.000 1.018 716 V CB -0.158 31.774 31.823 0.182 0.000 0.818 716 V HN 0.344 nan 8.190 nan 0.000 0.436 717 L N 3.085 124.399 121.223 0.151 0.000 2.289 717 L HA 0.714 5.053 4.340 -0.001 0.000 0.285 717 L C -0.138 176.833 176.870 0.169 0.000 1.049 717 L CA -0.679 54.278 54.840 0.196 0.000 0.804 717 L CB 1.707 43.856 42.059 0.151 0.000 1.195 717 L HN 0.295 nan 8.230 nan 0.000 0.428 718 V N 0.694 120.747 119.914 0.231 0.000 3.103 718 V HA 0.445 4.565 4.120 -0.001 0.000 0.318 718 V C 0.770 176.962 176.094 0.164 0.000 1.114 718 V CA -0.846 61.547 62.300 0.154 0.000 1.020 718 V CB 1.765 33.650 31.823 0.104 0.000 1.085 718 V HN 0.852 nan 8.190 nan 0.000 0.446 719 K N 0.856 121.325 120.400 0.114 0.000 2.305 719 K HA 0.181 4.501 4.320 -0.001 0.000 0.199 719 K C 0.554 177.244 176.600 0.151 0.000 1.047 719 K CA 1.071 57.429 56.287 0.118 0.000 0.976 719 K CB 0.080 32.627 32.500 0.078 0.000 0.765 719 K HN 1.016 nan 8.250 nan 0.000 0.474 720 S N -0.885 114.905 115.700 0.150 0.000 2.588 720 S HA 0.279 4.748 4.470 -0.001 0.000 0.269 720 S C -0.096 174.605 174.600 0.169 0.000 1.157 720 S CA -1.010 57.294 58.200 0.174 0.000 0.824 720 S CB 1.240 64.510 63.200 0.116 0.000 1.126 720 S HN -0.025 nan 8.310 nan 0.000 0.464 721 N N 1.182 120.014 118.700 0.220 0.000 2.149 721 N HA -0.127 4.613 4.740 -0.001 0.000 0.188 721 N C 1.478 176.997 175.510 0.015 0.000 1.019 721 N CA 1.618 54.789 53.050 0.202 0.000 0.857 721 N CB -0.430 38.224 38.487 0.279 0.000 0.997 721 N HN 0.837 nan 8.380 nan 0.000 0.426 722 E N 1.081 121.308 120.200 0.044 0.000 2.038 722 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 722 E C 1.616 178.180 176.600 -0.061 0.000 1.000 722 E CA 1.033 57.440 56.400 0.011 0.000 0.803 722 E CB 0.086 29.808 29.700 0.036 0.000 0.750 722 E HN 0.345 nan 8.360 nan 0.000 0.448 723 E N -0.623 119.534 120.200 -0.071 0.000 2.049 723 E HA -0.208 4.142 4.350 -0.001 0.000 0.198 723 E C 2.057 178.497 176.600 -0.267 0.000 1.007 723 E CA 1.180 57.508 56.400 -0.120 0.000 0.809 723 E CB -0.369 29.289 29.700 -0.069 0.000 0.749 723 E HN 0.412 nan 8.360 nan 0.000 0.450 724 G N 1.353 109.848 108.800 -0.509 0.000 2.446 724 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.217 724 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.217 724 G C 1.629 176.169 174.900 -0.599 0.000 1.168 724 G CA 0.926 45.388 45.100 -1.063 0.000 0.771 724 G HN 0.188 nan 8.290 nan 0.000 0.551 725 I N 0.177 120.514 120.570 -0.388 0.000 2.264 725 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 725 I C 3.003 179.087 176.117 -0.056 0.000 1.111 725 I CA 1.016 62.256 61.300 -0.101 0.000 1.382 725 I CB -0.147 37.850 38.000 -0.006 0.000 1.060 725 I HN 0.134 nan 8.210 nan 0.000 0.418 726 Q N 0.284 120.026 119.800 -0.096 0.000 2.079 726 Q HA -0.166 4.173 4.340 -0.001 0.000 0.200 726 Q C 2.289 178.243 176.000 -0.076 0.000 0.974 726 Q CA 1.380 57.143 55.803 -0.067 0.000 0.840 726 Q CB -0.338 28.358 28.738 -0.070 0.000 0.898 726 Q HN 0.459 nan 8.270 nan 0.000 0.430 727 R N -0.080 120.324 120.500 -0.159 0.000 2.075 727 R HA -0.075 4.264 4.340 -0.001 0.000 0.232 727 R C 2.226 178.528 176.300 0.003 0.000 1.126 727 R CA 0.985 56.952 56.100 -0.222 0.000 0.963 727 R CB 0.019 29.919 30.300 -0.667 0.000 0.858 727 R HN 0.057 nan 8.270 nan 0.000 0.435 728 V N 1.087 121.114 119.914 0.188 0.000 2.392 728 V HA -0.245 3.875 4.120 -0.001 0.000 0.249 728 V C 2.022 178.218 176.094 0.171 0.000 1.059 728 V CA 1.346 63.846 62.300 0.334 0.000 1.051 728 V CB -0.346 31.678 31.823 0.334 0.000 0.658 728 V HN 0.270 nan 8.190 nan 0.000 0.455 729 L N 0.541 121.816 121.223 0.086 0.000 2.313 729 L HA -0.021 4.318 4.340 -0.001 0.000 0.214 729 L C 2.181 179.072 176.870 0.035 0.000 1.119 729 L CA 2.239 57.107 54.840 0.046 0.000 0.809 729 L CB -0.807 41.266 42.059 0.023 0.000 0.933 729 L HN 0.653 nan 8.230 nan 0.000 0.449 730 T N -5.454 109.121 114.554 0.035 0.000 3.091 730 T HA 0.350 4.699 4.350 -0.001 0.000 0.277 730 T C 0.432 175.155 174.700 0.039 0.000 0.996 730 T CA 0.309 62.422 62.100 0.022 0.000 0.897 730 T CB 0.057 68.924 68.868 -0.002 0.000 1.109 730 T HN 0.190 nan 8.240 nan 0.000 0.534 731 S N -0.187 115.562 115.700 0.081 0.000 2.615 731 S HA 0.503 4.973 4.470 -0.001 0.000 0.269 731 S C -1.697 173.025 174.600 0.203 0.000 1.161 731 S CA -0.838 57.432 58.200 0.116 0.000 0.817 731 S CB 1.253 64.508 63.200 0.092 0.000 1.131 731 S HN -0.041 nan 8.310 nan 0.000 0.467 732 D N 1.094 121.622 120.400 0.212 0.000 2.545 732 D HA 0.322 4.961 4.640 -0.001 0.000 0.227 732 D C -1.280 175.235 176.300 0.359 0.000 1.150 732 D CA 0.448 54.613 54.000 0.275 0.000 1.046 732 D CB -0.809 40.113 40.800 0.203 0.000 1.098 732 D HN 0.481 nan 8.370 nan 0.000 0.502 733 Y N 1.119 121.580 120.300 0.269 0.000 2.433 733 Y HA 0.552 5.102 4.550 -0.001 0.000 0.337 733 Y C -1.339 174.744 175.900 0.305 0.000 1.026 733 Y CA -1.076 57.165 58.100 0.235 0.000 1.037 733 Y CB 1.415 39.987 38.460 0.187 0.000 1.245 733 Y HN 0.201 nan 8.280 nan 0.000 0.443 734 A N 5.581 128.211 122.820 -0.317 0.000 2.324 734 A HA 0.687 5.007 4.320 -0.001 0.000 0.330 734 A C -2.135 175.242 177.584 -0.345 0.000 1.165 734 A CA -0.486 51.420 52.037 -0.218 0.000 0.813 734 A CB 0.552 19.295 19.000 -0.429 0.000 1.197 734 A HN 0.654 nan 8.150 nan 0.000 0.484 735 F N 3.668 123.531 119.950 -0.144 0.000 2.427 735 F HA 0.443 4.970 4.527 -0.001 0.000 0.348 735 F C -0.566 175.257 175.800 0.039 0.000 1.125 735 F CA -1.309 56.684 58.000 -0.013 0.000 0.989 735 F CB 1.211 40.359 39.000 0.247 0.000 1.165 735 F HN 0.350 nan 8.300 nan 0.000 0.442 736 L N 8.127 129.068 121.223 -0.469 0.000 2.456 736 L HA 0.239 4.579 4.340 -0.001 0.000 0.277 736 L C -0.070 176.476 176.870 -0.540 0.000 1.124 736 L CA 0.448 55.076 54.840 -0.354 0.000 0.880 736 L CB -0.440 41.493 42.059 -0.209 0.000 1.192 736 L HN 0.824 nan 8.230 nan 0.000 0.463 737 M N 1.574 121.032 119.600 -0.236 0.000 2.843 737 M HA 0.581 5.060 4.480 -0.001 0.000 0.273 737 M C -0.833 175.463 176.300 -0.008 0.000 1.286 737 M CA -0.956 54.278 55.300 -0.110 0.000 0.807 737 M CB 2.138 34.814 32.600 0.127 0.000 1.684 737 M HN 0.189 nan 8.290 nan 0.000 0.458 738 E N 1.167 121.397 120.200 0.049 0.000 2.313 738 E HA 0.205 4.554 4.350 -0.001 0.000 0.276 738 E C 0.578 177.240 176.600 0.103 0.000 1.031 738 E CA 0.021 56.445 56.400 0.041 0.000 0.857 738 E CB 1.319 31.061 29.700 0.070 0.000 1.040 738 E HN 0.803 nan 8.360 nan 0.000 0.408 739 S N 2.017 117.740 115.700 0.038 0.000 2.370 739 S HA -0.256 4.213 4.470 -0.001 0.000 0.226 739 S C 1.965 176.655 174.600 0.150 0.000 1.033 739 S CA 1.874 60.113 58.200 0.066 0.000 1.011 739 S CB -0.866 62.331 63.200 -0.005 0.000 0.852 739 S HN 0.704 nan 8.310 nan 0.000 0.457 740 T N 0.337 114.988 114.554 0.163 0.000 2.699 740 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 740 T C 1.896 176.939 174.700 0.571 0.000 1.036 740 T CA 2.019 64.295 62.100 0.294 0.000 1.147 740 T CB -1.558 67.500 68.868 0.317 0.000 0.862 740 T HN 0.501 nan 8.240 nan 0.000 0.446 741 T N 1.981 116.836 114.554 0.501 0.000 2.857 741 T HA 0.205 4.554 4.350 -0.001 0.000 0.266 741 T C 1.988 176.930 174.700 0.404 0.000 1.048 741 T CA 0.839 63.220 62.100 0.469 0.000 1.139 741 T CB -0.400 68.715 68.868 0.412 0.000 0.874 741 T HN 0.389 nan 8.240 nan 0.000 0.455 742 I N 1.214 121.977 120.570 0.321 0.000 2.286 742 I HA -0.170 3.999 4.170 -0.001 0.000 0.248 742 I C 2.740 179.010 176.117 0.256 0.000 1.115 742 I CA 1.350 62.804 61.300 0.258 0.000 1.392 742 I CB -0.385 37.730 38.000 0.191 0.000 1.065 742 I HN 0.345 nan 8.210 nan 0.000 0.418 743 E N 1.098 121.483 120.200 0.308 0.000 2.110 743 E HA -0.284 4.065 4.350 -0.001 0.000 0.193 743 E C 2.194 179.018 176.600 0.374 0.000 0.988 743 E CA 1.401 57.989 56.400 0.314 0.000 0.804 743 E CB -0.133 29.761 29.700 0.322 0.000 0.745 743 E HN 0.453 nan 8.360 nan 0.000 0.458 744 F N 0.527 120.651 119.950 0.290 0.000 2.146 744 F HA -0.153 4.373 4.527 -0.001 0.000 0.298 744 F C 1.986 177.794 175.800 0.013 0.000 1.096 744 F CA 1.119 59.126 58.000 0.011 0.000 1.275 744 F CB -0.263 38.522 39.000 -0.359 0.000 1.008 744 F HN -0.123 nan 8.300 nan 0.000 0.480 745 V N 0.557 120.546 119.914 0.123 0.000 2.295 745 V HA -0.328 3.792 4.120 -0.001 0.000 0.246 745 V C 2.645 178.713 176.094 -0.044 0.000 1.049 745 V CA 2.498 64.812 62.300 0.023 0.000 1.024 745 V CB -1.315 30.602 31.823 0.157 0.000 0.648 745 V HN 0.628 nan 8.190 nan 0.000 0.447 746 T N -2.124 112.445 114.554 0.026 0.000 2.915 746 T HA -0.247 4.103 4.350 -0.001 0.000 0.269 746 T C 1.726 176.410 174.700 -0.026 0.000 1.071 746 T CA 1.518 63.628 62.100 0.016 0.000 1.132 746 T CB -0.311 68.590 68.868 0.054 0.000 0.878 746 T HN 0.539 nan 8.240 nan 0.000 0.479 747 Q N 0.069 119.834 119.800 -0.058 0.000 2.123 747 Q HA 0.072 4.412 4.340 -0.001 0.000 0.199 747 Q C 2.524 178.435 176.000 -0.149 0.000 0.966 747 Q CA 0.827 56.581 55.803 -0.083 0.000 0.845 747 Q CB -0.010 28.688 28.738 -0.067 0.000 0.907 747 Q HN 0.261 nan 8.270 nan 0.000 0.439 748 R N 0.179 120.524 120.500 -0.258 0.000 2.153 748 R HA 0.093 4.432 4.340 -0.001 0.000 0.218 748 R C 0.091 176.313 176.300 -0.130 0.000 1.072 748 R CA 0.449 56.401 56.100 -0.247 0.000 0.990 748 R CB -0.099 29.962 30.300 -0.398 0.000 0.889 748 R HN 0.039 nan 8.270 nan 0.000 0.452 749 N N -0.540 118.103 118.700 -0.095 0.000 2.576 749 N HA 0.098 4.837 4.740 -0.001 0.000 0.269 749 N C -0.418 175.073 175.510 -0.031 0.000 1.058 749 N CA -0.307 52.713 53.050 -0.049 0.000 0.860 749 N CB 0.811 39.281 38.487 -0.029 0.000 1.249 749 N HN -0.085 nan 8.380 nan 0.000 0.525 750 C N 1.116 120.399 119.300 -0.029 0.000 2.511 750 C HA 0.011 4.470 4.460 -0.001 0.000 0.277 750 C C 1.720 176.700 174.990 -0.017 0.000 1.451 750 C CA 0.031 59.037 59.018 -0.020 0.000 1.735 750 C CB -1.500 26.228 27.740 -0.019 0.000 1.704 750 C HN 0.712 nan 8.230 nan 0.000 0.571 751 N N 0.360 119.048 118.700 -0.020 0.000 2.336 751 N HA 0.114 4.854 4.740 -0.001 0.000 0.189 751 N C 0.097 175.587 175.510 -0.033 0.000 1.113 751 N CA 0.339 53.373 53.050 -0.027 0.000 0.858 751 N CB -0.203 38.267 38.487 -0.029 0.000 0.970 751 N HN 0.395 nan 8.380 nan 0.000 0.471 752 L N -1.145 120.069 121.223 -0.014 0.000 2.331 752 L HA 0.677 5.016 4.340 -0.001 0.000 0.268 752 L C 0.010 176.892 176.870 0.019 0.000 1.015 752 L CA -0.786 54.054 54.840 0.001 0.000 0.807 752 L CB 1.903 43.983 42.059 0.035 0.000 1.293 752 L HN -0.008 nan 8.230 nan 0.000 0.451 753 T N -0.355 114.226 114.554 0.045 0.000 2.886 753 T HA 0.123 4.473 4.350 -0.001 0.000 0.330 753 T C -1.619 173.135 174.700 0.091 0.000 1.488 753 T CA -0.599 61.536 62.100 0.058 0.000 1.054 753 T CB 1.762 70.654 68.868 0.039 0.000 1.348 753 T HN 0.625 nan 8.240 nan 0.000 0.489 754 Q N 3.859 123.709 119.800 0.083 0.000 2.293 754 Q HA 0.384 4.723 4.340 -0.001 0.000 0.263 754 Q C -0.474 175.570 176.000 0.073 0.000 1.002 754 Q CA -0.539 55.314 55.803 0.084 0.000 0.910 754 Q CB 0.340 29.120 28.738 0.070 0.000 1.185 754 Q HN 0.499 nan 8.270 nan 0.000 0.401 755 I N 4.506 125.126 120.570 0.082 0.000 2.371 755 I HA 0.358 4.527 4.170 -0.001 0.000 0.290 755 I C 1.096 177.233 176.117 0.033 0.000 1.028 755 I CA 1.043 62.383 61.300 0.067 0.000 1.345 755 I CB -0.053 37.995 38.000 0.080 0.000 1.407 755 I HN 0.977 nan 8.210 nan 0.000 0.501 756 G N 4.926 113.741 108.800 0.026 0.000 2.750 756 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.228 756 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.228 756 G C 0.171 175.077 174.900 0.010 0.000 1.367 756 G CA -0.340 44.769 45.100 0.015 0.000 0.871 756 G HN 0.992 nan 8.290 nan 0.000 0.560 757 G N -1.572 107.230 108.800 0.002 0.000 2.630 757 G HA2 0.648 4.607 3.960 -0.001 0.000 0.223 757 G HA3 0.648 4.607 3.960 -0.001 0.000 0.223 757 G C -0.341 174.542 174.900 -0.028 0.000 1.434 757 G CA -0.560 44.534 45.100 -0.010 0.000 1.057 757 G HN 0.929 nan 8.290 nan 0.000 0.570 758 L N 0.357 121.550 121.223 -0.050 0.000 2.319 758 L HA 0.330 4.669 4.340 -0.001 0.000 0.280 758 L C 1.529 178.332 176.870 -0.112 0.000 1.099 758 L CA 0.149 54.934 54.840 -0.093 0.000 0.828 758 L CB 1.307 43.301 42.059 -0.108 0.000 1.150 758 L HN 0.400 nan 8.230 nan 0.000 0.442 759 I N 1.663 122.126 120.570 -0.179 0.000 2.761 759 I HA -0.069 4.101 4.170 -0.001 0.000 0.261 759 I C 0.252 176.169 176.117 -0.334 0.000 1.198 759 I CA 0.609 61.775 61.300 -0.223 0.000 1.482 759 I CB -0.016 37.770 38.000 -0.357 0.000 1.100 759 I HN 0.779 nan 8.210 nan 0.000 0.445 760 D N -1.357 118.806 120.400 -0.394 0.000 2.838 760 D HA 0.249 4.889 4.640 -0.001 0.000 0.334 760 D C -0.839 175.294 176.300 -0.279 0.000 1.315 760 D CA -0.554 53.223 54.000 -0.371 0.000 0.917 760 D CB 1.487 41.902 40.800 -0.643 0.000 1.435 760 D HN -0.197 nan 8.370 nan 0.000 0.517 761 S N -1.148 114.409 115.700 -0.237 0.000 2.547 761 S HA 0.719 5.189 4.470 -0.001 0.000 0.281 761 S C -1.189 173.282 174.600 -0.215 0.000 1.118 761 S CA -0.603 57.474 58.200 -0.205 0.000 0.947 761 S CB 0.720 63.830 63.200 -0.149 0.000 1.053 761 S HN 0.792 nan 8.310 nan 0.000 0.482 762 K N 1.766 122.017 120.400 -0.247 0.000 2.680 762 K HA 0.689 5.009 4.320 -0.001 0.000 0.295 762 K C -0.669 175.729 176.600 -0.338 0.000 1.052 762 K CA -1.152 54.976 56.287 -0.266 0.000 0.863 762 K CB 0.713 33.050 32.500 -0.271 0.000 1.549 762 K HN 0.744 nan 8.250 nan 0.000 0.391 763 G N 0.041 108.623 108.800 -0.365 0.000 2.605 763 G HA2 0.595 4.554 3.960 -0.001 0.000 0.296 763 G HA3 0.595 4.554 3.960 -0.001 0.000 0.296 763 G C -1.810 172.798 174.900 -0.485 0.000 1.304 763 G CA -0.653 44.177 45.100 -0.451 0.000 0.941 763 G HN 0.307 nan 8.290 nan 0.000 0.475 764 Y N -0.259 119.736 120.300 -0.508 0.000 2.308 764 Y HA 0.643 5.192 4.550 -0.001 0.000 0.329 764 Y C 0.927 176.361 175.900 -0.776 0.000 1.111 764 Y CA -0.745 56.981 58.100 -0.623 0.000 1.179 764 Y CB 1.897 39.902 38.460 -0.758 0.000 1.201 764 Y HN 0.691 nan 8.280 nan 0.000 0.483 765 G N 0.817 109.551 108.800 -0.111 0.000 2.619 765 G HA2 0.526 4.485 3.960 -0.001 0.000 0.296 765 G HA3 0.526 4.485 3.960 -0.001 0.000 0.296 765 G C -1.668 173.543 174.900 0.519 0.000 1.334 765 G CA -0.897 44.313 45.100 0.183 0.000 0.934 765 G HN 0.432 nan 8.290 nan 0.000 0.476 766 V N 0.547 120.749 119.914 0.480 0.000 2.572 766 V HA 0.476 4.596 4.120 -0.001 0.000 0.291 766 V C 1.238 177.411 176.094 0.132 0.000 1.039 766 V CA 0.387 62.856 62.300 0.283 0.000 1.055 766 V CB 1.059 32.983 31.823 0.168 0.000 0.969 766 V HN 0.906 nan 8.190 nan 0.000 0.482 767 G N 3.430 112.205 108.800 -0.042 0.000 2.356 767 G HA2 0.614 4.573 3.960 -0.001 0.000 0.298 767 G HA3 0.614 4.573 3.960 -0.001 0.000 0.298 767 G C -0.083 174.636 174.900 -0.301 0.000 1.145 767 G CA -0.022 44.859 45.100 -0.365 0.000 0.850 767 G HN 0.861 nan 8.290 nan 0.000 0.487 768 T N 0.185 114.529 114.554 -0.350 0.000 2.906 768 T HA 0.714 5.064 4.350 -0.001 0.000 0.295 768 T C -3.067 171.444 174.700 -0.316 0.000 1.075 768 T CA -2.088 59.851 62.100 -0.268 0.000 1.005 768 T CB 2.505 71.278 68.868 -0.157 0.000 1.136 768 T HN 0.218 nan 8.240 nan 0.000 0.498 769 P HA 0.125 nan 4.420 nan 0.000 0.266 769 P C -0.067 177.090 177.300 -0.238 0.000 1.195 769 P CA -0.348 62.526 63.100 -0.378 0.000 0.768 769 P CB 0.224 31.544 31.700 -0.633 0.000 0.838 770 M N 2.718 122.204 119.600 -0.189 0.000 2.260 770 M HA 0.188 4.667 4.480 -0.001 0.000 0.348 770 M C 1.285 177.552 176.300 -0.055 0.000 1.342 770 M CA 1.957 57.190 55.300 -0.111 0.000 1.040 770 M CB -0.849 31.699 32.600 -0.088 0.000 1.810 770 M HN 0.759 nan 8.290 nan 0.000 0.453 771 G N 2.299 111.074 108.800 -0.042 0.000 2.195 771 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.246 771 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.246 771 G C 0.249 175.140 174.900 -0.015 0.000 0.984 771 G CA 0.347 45.437 45.100 -0.017 0.000 0.633 771 G HN 0.905 nan 8.290 nan 0.000 0.525 772 S N 1.674 117.356 115.700 -0.030 0.000 2.552 772 S HA 0.412 4.881 4.470 -0.001 0.000 0.289 772 S C 0.116 174.710 174.600 -0.010 0.000 1.304 772 S CA 0.020 58.216 58.200 -0.006 0.000 1.063 772 S CB 1.165 64.361 63.200 -0.007 0.000 0.848 772 S HN 0.244 nan 8.310 nan 0.000 0.499 773 P HA -0.015 nan 4.420 nan 0.000 0.233 773 P C 0.409 177.606 177.300 -0.173 0.000 1.167 773 P CA 0.833 63.856 63.100 -0.128 0.000 0.770 773 P CB -0.074 31.500 31.700 -0.210 0.000 0.837 774 Y N 0.005 120.272 120.300 -0.055 0.000 2.519 774 Y HA 0.046 4.596 4.550 -0.001 0.000 0.287 774 Y C 2.833 178.712 175.900 -0.034 0.000 1.128 774 Y CA 0.433 58.499 58.100 -0.057 0.000 1.282 774 Y CB -0.489 37.899 38.460 -0.120 0.000 1.027 774 Y HN -0.171 nan 8.280 nan 0.000 0.551 775 R N 1.254 121.808 120.500 0.089 0.000 2.097 775 R HA -0.236 4.103 4.340 -0.001 0.000 0.236 775 R C 2.109 178.448 176.300 0.065 0.000 1.135 775 R CA 2.064 58.200 56.100 0.060 0.000 0.934 775 R CB -0.273 30.040 30.300 0.023 0.000 0.846 775 R HN 0.205 nan 8.270 nan 0.000 0.431 776 K N 0.909 121.332 120.400 0.038 0.000 2.026 776 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 776 K C 2.080 178.709 176.600 0.048 0.000 1.048 776 K CA 1.960 58.268 56.287 0.034 0.000 0.929 776 K CB -0.084 32.422 32.500 0.009 0.000 0.713 776 K HN 0.176 nan 8.250 nan 0.000 0.439 777 K N -0.029 120.399 120.400 0.046 0.000 2.057 777 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 777 K C 2.127 178.800 176.600 0.121 0.000 1.049 777 K CA 1.744 58.073 56.287 0.071 0.000 0.931 777 K CB -0.204 32.330 32.500 0.056 0.000 0.714 777 K HN 0.164 nan 8.250 nan 0.000 0.440 778 I N 0.684 121.344 120.570 0.150 0.000 2.394 778 I HA -0.234 3.936 4.170 -0.001 0.000 0.251 778 I C 2.144 178.340 176.117 0.131 0.000 1.136 778 I CA 1.028 62.422 61.300 0.155 0.000 1.425 778 I CB -0.326 37.765 38.000 0.151 0.000 1.079 778 I HN 0.180 nan 8.210 nan 0.000 0.425 779 T N 1.185 115.807 114.554 0.114 0.000 2.684 779 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 779 T C 1.915 176.669 174.700 0.090 0.000 1.036 779 T CA 1.479 63.641 62.100 0.103 0.000 1.148 779 T CB -0.193 68.725 68.868 0.083 0.000 0.863 779 T HN 0.233 nan 8.240 nan 0.000 0.436 780 I N 0.998 121.615 120.570 0.078 0.000 2.252 780 I HA -0.161 4.008 4.170 -0.001 0.000 0.245 780 I C 2.827 178.987 176.117 0.072 0.000 1.102 780 I CA 1.023 62.362 61.300 0.065 0.000 1.385 780 I CB -0.404 37.628 38.000 0.053 0.000 1.064 780 I HN 0.189 nan 8.210 nan 0.000 0.414 781 A N 0.948 123.819 122.820 0.086 0.000 1.902 781 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 781 A C 2.306 179.939 177.584 0.082 0.000 1.181 781 A CA 1.474 53.561 52.037 0.083 0.000 0.623 781 A CB -0.785 18.275 19.000 0.101 0.000 0.818 781 A HN 0.369 nan 8.150 nan 0.000 0.443 782 I N -0.489 120.143 120.570 0.103 0.000 2.226 782 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 782 I C 2.336 178.517 176.117 0.108 0.000 1.100 782 I CA 1.148 62.522 61.300 0.123 0.000 1.374 782 I CB -0.289 37.818 38.000 0.178 0.000 1.057 782 I HN 0.294 nan 8.210 nan 0.000 0.413 783 L N 0.105 121.383 121.223 0.091 0.000 2.131 783 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 783 L C 2.647 179.553 176.870 0.061 0.000 1.092 783 L CA 1.269 56.152 54.840 0.072 0.000 0.759 783 L CB -0.526 41.568 42.059 0.059 0.000 0.903 783 L HN 0.367 nan 8.230 nan 0.000 0.435 784 Q N 0.435 120.270 119.800 0.059 0.000 2.020 784 Q HA -0.213 4.126 4.340 -0.001 0.000 0.202 784 Q C 2.397 178.428 176.000 0.051 0.000 0.982 784 Q CA 1.590 57.422 55.803 0.048 0.000 0.838 784 Q CB -0.090 28.675 28.738 0.045 0.000 0.899 784 Q HN 0.476 nan 8.270 nan 0.000 0.423 785 L N 0.710 121.968 121.223 0.057 0.000 2.042 785 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 785 L C 2.772 179.685 176.870 0.073 0.000 1.076 785 L CA 1.594 56.468 54.840 0.057 0.000 0.749 785 L CB -0.560 41.530 42.059 0.052 0.000 0.893 785 L HN 0.361 nan 8.230 nan 0.000 0.432 786 Q N 0.769 120.621 119.800 0.086 0.000 1.993 786 Q HA -0.282 4.057 4.340 -0.001 0.000 0.202 786 Q C 2.031 178.071 176.000 0.067 0.000 0.984 786 Q CA 2.171 58.029 55.803 0.092 0.000 0.837 786 Q CB -0.378 28.416 28.738 0.094 0.000 0.902 786 Q HN 0.446 nan 8.270 nan 0.000 0.423 787 E N -0.166 120.065 120.200 0.052 0.000 2.160 787 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 787 E C 1.408 178.027 176.600 0.032 0.000 0.991 787 E CA 1.362 57.784 56.400 0.036 0.000 0.810 787 E CB -0.067 29.651 29.700 0.031 0.000 0.742 787 E HN 0.743 nan 8.360 nan 0.000 0.466 788 E N -1.379 118.844 120.200 0.039 0.000 2.489 788 E HA 0.057 4.407 4.350 -0.001 0.000 0.193 788 E C 1.140 177.766 176.600 0.043 0.000 1.057 788 E CA 0.579 56.999 56.400 0.035 0.000 0.866 788 E CB 0.560 30.279 29.700 0.032 0.000 0.916 788 E HN 0.280 nan 8.360 nan 0.000 0.500 789 G N 1.612 110.446 108.800 0.057 0.000 2.176 789 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.232 789 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.232 789 G C 0.959 175.928 174.900 0.116 0.000 0.986 789 G CA 0.315 45.462 45.100 0.078 0.000 0.643 789 G HN 0.234 nan 8.290 nan 0.000 0.522 790 K N -0.115 120.339 120.400 0.091 0.000 2.097 790 K HA 0.200 4.520 4.320 -0.001 0.000 0.205 790 K C 2.548 179.211 176.600 0.105 0.000 1.050 790 K CA 1.208 57.545 56.287 0.084 0.000 0.938 790 K CB -0.197 32.333 32.500 0.050 0.000 0.718 790 K HN 0.455 nan 8.250 nan 0.000 0.442 791 L N -0.021 121.279 121.223 0.128 0.000 2.042 791 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 791 L C 2.585 179.591 176.870 0.228 0.000 1.076 791 L CA 1.514 56.460 54.840 0.177 0.000 0.749 791 L CB -0.591 41.596 42.059 0.213 0.000 0.893 791 L HN 0.317 nan 8.230 nan 0.000 0.432 792 H N -0.112 119.028 119.070 0.116 0.000 2.387 792 H HA -0.161 4.394 4.556 -0.001 0.000 0.299 792 H C 2.305 177.699 175.328 0.110 0.000 1.090 792 H CA 1.707 57.813 56.048 0.095 0.000 1.332 792 H CB 0.074 29.871 29.762 0.057 0.000 1.386 792 H HN 0.157 nan 8.280 nan 0.000 0.516 793 M N -0.600 119.063 119.600 0.105 0.000 2.132 793 M HA -0.157 4.323 4.480 -0.001 0.000 0.263 793 M C 2.329 178.671 176.300 0.071 0.000 1.065 793 M CA 1.663 56.993 55.300 0.050 0.000 1.122 793 M CB -0.140 32.513 32.600 0.088 0.000 1.365 793 M HN 0.376 nan 8.290 nan 0.000 0.411 794 M N -0.149 119.534 119.600 0.138 0.000 2.108 794 M HA -0.235 4.245 4.480 -0.001 0.000 0.261 794 M C 2.210 178.821 176.300 0.519 0.000 1.066 794 M CA 1.636 57.091 55.300 0.258 0.000 1.107 794 M CB -0.555 32.072 32.600 0.045 0.000 1.356 794 M HN 0.059 nan 8.290 nan 0.000 0.406 795 K N 0.729 121.379 120.400 0.416 0.000 2.057 795 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 795 K C 1.735 178.490 176.600 0.259 0.000 1.049 795 K CA 1.707 58.158 56.287 0.273 0.000 0.931 795 K CB -0.141 32.286 32.500 -0.121 0.000 0.714 795 K HN 0.336 nan 8.250 nan 0.000 0.440 796 E N 0.161 120.390 120.200 0.048 0.000 2.107 796 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 796 E C 1.839 178.506 176.600 0.112 0.000 0.982 796 E CA 1.114 57.541 56.400 0.046 0.000 0.809 796 E CB -0.046 29.596 29.700 -0.097 0.000 0.756 796 E HN 0.318 nan 8.360 nan 0.000 0.459 797 K N -0.373 120.064 120.400 0.063 0.000 2.044 797 K HA -0.193 4.127 4.320 -0.001 0.000 0.210 797 K C 1.307 177.790 176.600 -0.194 0.000 1.049 797 K CA 1.982 58.193 56.287 -0.126 0.000 0.927 797 K CB -0.221 32.138 32.500 -0.235 0.000 0.713 797 K HN 0.229 nan 8.250 nan 0.000 0.443 798 W N -1.465 120.008 121.300 0.288 0.000 3.114 798 W HA 0.150 4.809 4.660 -0.001 0.000 0.279 798 W C 1.266 177.910 176.519 0.207 0.000 1.277 798 W CA -0.745 56.737 57.345 0.228 0.000 1.630 798 W CB 0.269 29.871 29.460 0.235 0.000 1.087 798 W HN 0.148 nan 8.180 nan 0.000 0.637 799 W N 1.008 122.467 121.300 0.265 0.000 3.127 799 W HA 0.189 4.849 4.660 -0.000 0.000 0.344 799 W C 0.835 177.446 176.519 0.153 0.000 1.151 799 W CA -0.427 57.080 57.345 0.269 0.000 1.765 799 W CB -0.037 29.531 29.460 0.180 0.000 1.085 799 W HN -0.331 nan 8.180 nan 0.000 0.596 800 R N 0.000 120.650 120.500 0.250 0.000 2.786 800 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 800 R CA 0.000 56.169 56.100 0.116 0.000 0.921 800 R CB 0.000 30.325 30.300 0.041 0.000 0.687 800 R HN 0.000 nan 8.270 nan 0.000 0.535