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 1yae_1_D DATA FIRST_RESID 423 DATA SEQUENCE NITDSLSNRS LIVTTILEEP YVLFKKSDKP LYGNDRFEGY CIDLLRELST DATA SEQUENCE ILGFTYEIRL VEDGKYGAQD DVNGQWNGMV RELIDHKADL AVAPLAITYV DATA SEQUENCE REKVIDFSKP FMTLGISILY RKXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXIDSAD DATA SEQUENCE DLAKQTKIEY GAVEDGATMT FFKKSKISTY DKMWAFMSSR RQSVLVKSNE DATA SEQUENCE EGIQRVLTSD YAFLMESTTI EFVTQRNcNL TQIGGLIDSK GYGVGTPMGS DATA SEQUENCE PYRDKITIAI LQLQEEGKLH MMKEKWWRGN Gc 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 423 N HA 0.000 nan 4.740 nan 0.000 0.220 423 N C 0.000 175.529 175.510 0.031 0.000 1.280 423 N CA 0.000 53.064 53.050 0.024 0.000 0.885 423 N CB 0.000 38.500 38.487 0.021 0.000 1.341 424 I N -2.117 118.475 120.570 0.037 0.000 4.557 424 I HA 0.325 4.495 4.170 -0.000 0.000 0.333 424 I C 0.110 176.259 176.117 0.054 0.000 1.332 424 I CA -0.113 61.217 61.300 0.050 0.000 1.240 424 I CB 0.584 38.617 38.000 0.056 0.000 1.312 424 I HN 0.211 nan 8.210 nan 0.000 0.457 425 T N 3.012 117.591 114.554 0.041 0.000 2.831 425 T HA 0.014 4.364 4.350 -0.000 0.000 0.291 425 T C 0.456 175.182 174.700 0.042 0.000 0.981 425 T CA 0.709 62.831 62.100 0.037 0.000 1.174 425 T CB 0.137 69.020 68.868 0.025 0.000 0.929 425 T HN 0.424 nan 8.240 nan 0.000 0.532 426 D N 1.023 121.452 120.400 0.048 0.000 3.006 426 D HA -0.246 4.394 4.640 -0.000 0.000 0.208 426 D C 1.583 177.929 176.300 0.078 0.000 1.116 426 D CA 1.590 55.623 54.000 0.055 0.000 0.998 426 D CB -1.335 39.487 40.800 0.037 0.000 1.124 426 D HN 0.773 nan 8.370 nan 0.000 0.413 427 S N -0.162 115.587 115.700 0.081 0.000 2.528 427 S HA -0.096 4.373 4.470 -0.000 0.000 0.244 427 S C 1.569 176.240 174.600 0.119 0.000 0.982 427 S CA 0.724 58.974 58.200 0.084 0.000 0.953 427 S CB -0.098 63.145 63.200 0.072 0.000 0.754 427 S HN 0.533 nan 8.310 nan 0.000 0.529 428 L N 1.681 123.002 121.223 0.163 0.000 3.069 428 L HA 0.285 4.625 4.340 -0.000 0.000 0.271 428 L C 1.068 178.071 176.870 0.223 0.000 1.201 428 L CA -0.074 54.899 54.840 0.223 0.000 1.015 428 L CB 0.280 42.507 42.059 0.280 0.000 1.371 428 L HN 0.409 nan 8.230 nan 0.000 0.574 429 S N -0.525 115.270 115.700 0.158 0.000 2.611 429 S HA -0.065 4.404 4.470 -0.000 0.000 0.252 429 S C 1.170 175.840 174.600 0.118 0.000 1.369 429 S CA 0.595 58.868 58.200 0.123 0.000 0.975 429 S CB 0.576 63.819 63.200 0.072 0.000 0.937 429 S HN 0.507 nan 8.310 nan 0.000 0.584 430 N N -0.647 118.108 118.700 0.091 0.000 2.936 430 N HA -0.145 4.594 4.740 -0.000 0.000 0.236 430 N C -1.053 174.513 175.510 0.094 0.000 0.930 430 N CA 1.366 54.462 53.050 0.078 0.000 0.966 430 N CB -0.771 37.756 38.487 0.067 0.000 1.090 430 N HN 0.668 nan 8.380 nan 0.000 0.592 431 R N 0.272 120.847 120.500 0.126 0.000 2.437 431 R HA 0.440 4.779 4.340 -0.000 0.000 0.310 431 R C -0.646 175.723 176.300 0.115 0.000 0.955 431 R CA -0.445 55.728 56.100 0.122 0.000 0.851 431 R CB 1.576 31.967 30.300 0.152 0.000 1.161 431 R HN -0.004 nan 8.270 nan 0.000 0.446 432 S N 3.247 118.994 115.700 0.078 0.000 2.429 432 S HA 0.459 4.929 4.470 -0.000 0.000 0.302 432 S C -0.545 174.074 174.600 0.032 0.000 1.115 432 S CA -0.558 57.687 58.200 0.076 0.000 1.095 432 S CB 0.435 63.666 63.200 0.051 0.000 0.987 432 S HN 0.207 nan 8.310 nan 0.000 0.474 433 L N 4.191 125.440 121.223 0.044 0.000 2.334 433 L HA 0.618 4.957 4.340 -0.000 0.000 0.273 433 L C -0.552 176.318 176.870 0.001 0.000 1.013 433 L CA -0.417 54.383 54.840 -0.067 0.000 0.816 433 L CB 1.450 43.338 42.059 -0.284 0.000 1.278 433 L HN 0.533 nan 8.230 nan 0.000 0.431 434 I N 2.781 123.325 120.570 -0.043 0.000 2.312 434 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 434 I C -0.418 175.661 176.117 -0.063 0.000 1.008 434 I CA -0.252 61.033 61.300 -0.024 0.000 1.226 434 I CB 1.381 39.370 38.000 -0.020 0.000 1.371 434 I HN 0.100 nan 8.210 nan 0.000 0.468 435 V N 5.334 125.218 119.914 -0.050 0.000 2.350 435 V HA 0.337 4.457 4.120 -0.000 0.000 0.276 435 V C 0.425 176.444 176.094 -0.125 0.000 1.028 435 V CA -0.530 61.708 62.300 -0.104 0.000 0.860 435 V CB 1.406 33.163 31.823 -0.110 0.000 0.990 435 V HN 0.757 nan 8.190 nan 0.000 0.453 436 T N 3.806 118.283 114.554 -0.127 0.000 2.882 436 T HA 0.607 4.956 4.350 -0.000 0.000 0.287 436 T C -0.164 174.434 174.700 -0.169 0.000 0.992 436 T CA 0.122 62.142 62.100 -0.134 0.000 1.076 436 T CB 1.321 70.126 68.868 -0.105 0.000 0.961 436 T HN 0.959 nan 8.240 nan 0.000 0.490 437 T N 3.223 117.662 114.554 -0.193 0.000 2.731 437 T HA 0.657 5.007 4.350 -0.000 0.000 0.300 437 T C -1.710 172.854 174.700 -0.227 0.000 1.283 437 T CA -0.731 61.235 62.100 -0.224 0.000 1.005 437 T CB 1.215 69.931 68.868 -0.253 0.000 1.420 437 T HN 0.681 nan 8.240 nan 0.000 0.503 438 I N 1.504 121.914 120.570 -0.267 0.000 2.730 438 I HA 0.576 4.746 4.170 -0.000 0.000 0.298 438 I C -1.048 174.964 176.117 -0.174 0.000 1.089 438 I CA -1.429 59.717 61.300 -0.256 0.000 1.041 438 I CB 1.798 39.506 38.000 -0.488 0.000 1.235 438 I HN 0.648 nan 8.210 nan 0.000 0.423 439 L N 5.645 126.801 121.223 -0.112 0.000 2.418 439 L HA 0.330 4.670 4.340 -0.000 0.000 0.274 439 L C -0.646 176.217 176.870 -0.012 0.000 1.135 439 L CA 0.513 55.303 54.840 -0.084 0.000 0.870 439 L CB 0.263 42.277 42.059 -0.075 0.000 1.154 439 L HN 0.478 nan 8.230 nan 0.000 0.462 440 E N 2.698 122.898 120.200 -0.001 0.000 2.531 440 E HA 0.123 4.473 4.350 -0.000 0.000 0.323 440 E C -1.121 175.504 176.600 0.042 0.000 0.908 440 E CA -0.457 55.992 56.400 0.081 0.000 0.792 440 E CB 1.044 30.838 29.700 0.157 0.000 1.360 440 E HN 0.482 nan 8.360 nan 0.000 0.394 441 E N 4.901 125.061 120.200 -0.067 0.000 2.338 441 E HA 0.255 4.605 4.350 -0.000 0.000 0.272 441 E C -1.750 174.373 176.600 -0.794 0.000 1.029 441 E CA -1.788 54.408 56.400 -0.341 0.000 0.872 441 E CB 0.814 30.397 29.700 -0.195 0.000 1.015 441 E HN 0.254 nan 8.360 nan 0.000 0.417 442 P HA 0.115 nan 4.420 nan 0.000 0.257 442 P C -0.591 176.148 177.300 -0.934 0.000 1.737 442 P CA 0.003 62.444 63.100 -1.098 0.000 1.130 442 P CB -0.061 30.853 31.700 -1.309 0.000 1.572 443 Y N -0.335 119.681 120.300 -0.474 0.000 2.231 443 Y HA 0.074 4.623 4.550 -0.001 0.000 0.294 443 Y C 1.297 177.000 175.900 -0.327 0.000 1.120 443 Y CA 0.722 58.644 58.100 -0.297 0.000 1.141 443 Y CB -0.038 38.328 38.460 -0.156 0.000 1.022 443 Y HN -0.230 nan 8.280 nan 0.000 0.523 444 V N 1.148 120.993 119.914 -0.115 0.000 2.733 444 V HA 0.505 4.625 4.120 -0.000 0.000 0.306 444 V C -0.833 175.172 176.094 -0.148 0.000 1.084 444 V CA -1.083 61.136 62.300 -0.136 0.000 0.905 444 V CB 2.264 34.024 31.823 -0.104 0.000 1.010 444 V HN 0.012 nan 8.190 nan 0.000 0.424 445 L N 3.109 124.247 121.223 -0.141 0.000 2.518 445 L HA 0.618 4.958 4.340 -0.000 0.000 0.257 445 L C -1.354 175.425 176.870 -0.151 0.000 0.980 445 L CA -0.438 54.324 54.840 -0.130 0.000 0.837 445 L CB 2.685 44.698 42.059 -0.076 0.000 1.410 445 L HN 0.411 nan 8.230 nan 0.000 0.410 446 F N 1.615 121.521 119.950 -0.073 0.000 2.427 446 F HA 0.303 4.830 4.527 -0.000 0.000 0.352 446 F C 0.819 176.561 175.800 -0.097 0.000 1.100 446 F CA -0.482 57.409 58.000 -0.181 0.000 1.191 446 F CB 0.675 39.554 39.000 -0.202 0.000 1.128 446 F HN 0.172 nan 8.300 nan 0.000 0.533 447 K N 2.544 123.017 120.400 0.120 0.000 2.436 447 K HA 0.027 4.347 4.320 -0.000 0.000 0.275 447 K C -0.186 176.449 176.600 0.057 0.000 0.999 447 K CA -0.141 56.197 56.287 0.086 0.000 0.980 447 K CB 0.522 33.060 32.500 0.065 0.000 0.919 447 K HN 0.394 nan 8.250 nan 0.000 0.484 448 K N 1.637 122.071 120.400 0.057 0.000 2.285 448 K HA 0.150 4.470 4.320 -0.000 0.000 0.286 448 K C -0.770 175.840 176.600 0.016 0.000 1.072 448 K CA 0.108 56.413 56.287 0.030 0.000 0.913 448 K CB 1.024 33.546 32.500 0.037 0.000 1.067 448 K HN 0.437 nan 8.250 nan 0.000 0.479 449 S N 1.473 117.167 115.700 -0.010 0.000 2.704 449 S HA 0.333 4.803 4.470 -0.000 0.000 0.296 449 S C -0.825 173.760 174.600 -0.024 0.000 1.138 449 S CA -1.065 57.127 58.200 -0.014 0.000 0.875 449 S CB 1.418 64.602 63.200 -0.026 0.000 1.151 449 S HN 0.666 nan 8.310 nan 0.000 0.500 450 D N -0.450 119.939 120.400 -0.018 0.000 2.720 450 D HA 0.322 4.962 4.640 -0.000 0.000 0.285 450 D C -0.590 175.697 176.300 -0.021 0.000 1.359 450 D CA -0.443 53.543 54.000 -0.022 0.000 0.818 450 D CB 0.306 41.099 40.800 -0.013 0.000 1.108 450 D HN -0.053 nan 8.370 nan 0.000 0.474 451 K N 0.999 121.383 120.400 -0.027 0.000 2.502 451 K HA 0.410 4.730 4.320 -0.000 0.000 0.257 451 K C -2.878 173.688 176.600 -0.058 0.000 0.938 451 K CA -1.895 54.380 56.287 -0.020 0.000 0.819 451 K CB 1.510 34.017 32.500 0.010 0.000 1.333 451 K HN -0.122 nan 8.250 nan 0.000 0.434 452 P HA 0.076 nan 4.420 nan 0.000 0.261 452 P C -0.687 176.457 177.300 -0.261 0.000 1.173 452 P CA 0.227 63.190 63.100 -0.229 0.000 0.760 452 P CB 0.339 31.911 31.700 -0.213 0.000 0.783 453 L N 3.632 124.627 121.223 -0.380 0.000 2.333 453 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 453 L C -0.551 176.060 176.870 -0.433 0.000 1.010 453 L CA -0.823 53.877 54.840 -0.234 0.000 0.818 453 L CB 1.186 43.184 42.059 -0.102 0.000 1.306 453 L HN 0.306 nan 8.230 nan 0.000 0.430 454 Y N 0.506 120.808 120.300 0.003 0.000 2.338 454 Y HA 0.652 5.201 4.550 -0.001 0.000 0.333 454 Y C 0.768 176.698 175.900 0.051 0.000 0.968 454 Y CA -0.191 57.919 58.100 0.017 0.000 1.123 454 Y CB 1.819 40.284 38.460 0.008 0.000 1.165 454 Y HN 0.817 nan 8.280 nan 0.000 0.452 455 G N 2.580 111.503 108.800 0.204 0.000 2.598 455 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.244 455 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.244 455 G C 0.684 175.757 174.900 0.289 0.000 1.302 455 G CA 0.084 45.310 45.100 0.209 0.000 0.903 455 G HN 0.627 nan 8.290 nan 0.000 0.575 456 N N 0.481 119.323 118.700 0.236 0.000 2.242 456 N HA -0.127 4.612 4.740 -0.000 0.000 0.191 456 N C 1.591 177.317 175.510 0.359 0.000 1.005 456 N CA 1.763 54.997 53.050 0.306 0.000 0.877 456 N CB -0.408 38.121 38.487 0.070 0.000 0.983 456 N HN 0.670 nan 8.380 nan 0.000 0.439 457 D N 0.711 121.244 120.400 0.222 0.000 2.310 457 D HA -0.085 4.555 4.640 -0.000 0.000 0.212 457 D C 1.547 177.929 176.300 0.136 0.000 0.965 457 D CA 0.500 54.600 54.000 0.166 0.000 0.879 457 D CB 0.106 40.981 40.800 0.126 0.000 0.921 457 D HN 0.445 nan 8.370 nan 0.000 0.510 458 R N -0.842 119.718 120.500 0.100 0.000 2.313 458 R HA 0.081 4.421 4.340 -0.000 0.000 0.199 458 R C -0.213 176.008 176.300 -0.131 0.000 0.958 458 R CA 0.052 56.116 56.100 -0.061 0.000 1.047 458 R CB -0.309 29.880 30.300 -0.186 0.000 0.955 458 R HN 0.098 nan 8.270 nan 0.000 0.481 459 F N 2.181 122.211 119.950 0.134 0.000 2.422 459 F HA 0.331 4.858 4.527 -0.000 0.000 0.333 459 F C 0.306 176.129 175.800 0.040 0.000 1.095 459 F CA -0.928 57.100 58.000 0.046 0.000 1.038 459 F CB 1.562 40.557 39.000 -0.009 0.000 1.156 459 F HN 0.081 nan 8.300 nan 0.000 0.483 460 E N 1.003 121.298 120.200 0.158 0.000 2.430 460 E HA 0.847 5.197 4.350 -0.000 0.000 0.279 460 E C -0.728 175.750 176.600 -0.204 0.000 1.003 460 E CA -1.323 55.135 56.400 0.097 0.000 0.801 460 E CB 2.411 32.253 29.700 0.236 0.000 1.313 460 E HN 0.919 nan 8.360 nan 0.000 0.459 461 G N -0.019 108.400 108.800 -0.635 0.000 2.351 461 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.353 461 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.353 461 G C -0.563 173.566 174.900 -1.285 0.000 1.358 461 G CA -0.330 43.847 45.100 -1.538 0.000 0.995 461 G HN 0.641 nan 8.290 nan 0.000 0.611 462 Y N 0.020 119.409 120.300 -1.518 0.000 2.081 462 Y HA -0.202 4.348 4.550 -0.001 0.000 0.280 462 Y C 3.046 178.827 175.900 -0.198 0.000 1.163 462 Y CA 3.235 60.989 58.100 -0.578 0.000 1.135 462 Y CB -0.467 37.948 38.460 -0.075 0.000 0.970 462 Y HN 0.583 nan 8.280 nan 0.000 0.498 463 C N 0.186 119.508 119.300 0.035 0.000 2.432 463 C HA -0.126 4.334 4.460 -0.000 0.000 0.282 463 C C 2.628 177.507 174.990 -0.184 0.000 1.388 463 C CA 0.564 59.541 59.018 -0.069 0.000 1.777 463 C CB -1.402 26.328 27.740 -0.017 0.000 1.882 463 C HN 0.591 nan 8.230 nan 0.000 0.520 464 I N 1.098 121.569 120.570 -0.164 0.000 2.333 464 I HA -0.081 4.089 4.170 -0.000 0.000 0.246 464 I C 2.088 178.165 176.117 -0.066 0.000 1.106 464 I CA 1.515 62.758 61.300 -0.095 0.000 1.411 464 I CB -1.534 36.457 38.000 -0.014 0.000 1.082 464 I HN 0.293 nan 8.210 nan 0.000 0.420 465 D N 1.171 121.540 120.400 -0.052 0.000 2.117 465 D HA -0.164 4.475 4.640 -0.000 0.000 0.197 465 D C 2.250 178.464 176.300 -0.144 0.000 0.987 465 D CA 0.946 54.935 54.000 -0.020 0.000 0.829 465 D CB -0.295 40.565 40.800 0.099 0.000 0.961 465 D HN 0.186 nan 8.370 nan 0.000 0.460 466 L N 0.735 121.788 121.223 -0.282 0.000 2.042 466 L HA -0.133 4.206 4.340 -0.000 0.000 0.210 466 L C 2.211 178.932 176.870 -0.248 0.000 1.076 466 L CA 1.362 56.009 54.840 -0.322 0.000 0.749 466 L CB -0.463 41.306 42.059 -0.484 0.000 0.893 466 L HN 0.044 nan 8.230 nan 0.000 0.432 467 L N -1.033 120.031 121.223 -0.265 0.000 2.027 467 L HA -0.243 4.097 4.340 -0.000 0.000 0.206 467 L C 2.828 179.497 176.870 -0.334 0.000 1.074 467 L CA 1.446 56.083 54.840 -0.338 0.000 0.745 467 L CB -0.245 41.534 42.059 -0.467 0.000 0.898 467 L HN 0.275 nan 8.230 nan 0.000 0.433 468 R N -0.396 120.001 120.500 -0.172 0.000 2.091 468 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 468 R C 2.259 178.501 176.300 -0.097 0.000 1.136 468 R CA 1.509 57.581 56.100 -0.046 0.000 0.959 468 R CB -0.027 30.300 30.300 0.044 0.000 0.856 468 R HN 0.327 nan 8.270 nan 0.000 0.437 469 E N 0.454 120.595 120.200 -0.099 0.000 2.031 469 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 469 E C 2.081 178.629 176.600 -0.088 0.000 0.994 469 E CA 1.148 57.499 56.400 -0.081 0.000 0.800 469 E CB -0.287 29.369 29.700 -0.073 0.000 0.752 469 E HN 0.377 nan 8.360 nan 0.000 0.447 470 L N 0.784 121.955 121.223 -0.087 0.000 2.081 470 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 470 L C 2.712 179.531 176.870 -0.086 0.000 1.080 470 L CA 1.285 56.123 54.840 -0.004 0.000 0.754 470 L CB -0.530 41.575 42.059 0.077 0.000 0.893 470 L HN 0.129 nan 8.230 nan 0.000 0.433 471 S N -0.789 114.670 115.700 -0.401 0.000 2.368 471 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 471 S C 1.970 176.318 174.600 -0.421 0.000 1.029 471 S CA 1.863 59.516 58.200 -0.913 0.000 0.988 471 S CB -0.166 62.598 63.200 -0.726 0.000 0.838 471 S HN 0.445 nan 8.310 nan 0.000 0.462 472 T N 2.813 117.241 114.554 -0.210 0.000 2.635 472 T HA -0.110 4.239 4.350 -0.000 0.000 0.267 472 T C 1.725 176.377 174.700 -0.080 0.000 1.040 472 T CA 1.941 63.973 62.100 -0.113 0.000 1.156 472 T CB -0.549 68.280 68.868 -0.064 0.000 0.863 472 T HN 0.431 nan 8.240 nan 0.000 0.430 473 I N 0.574 121.112 120.570 -0.054 0.000 2.113 473 I HA -0.097 4.073 4.170 -0.000 0.000 0.238 473 I C 2.300 178.430 176.117 0.022 0.000 1.070 473 I CA 1.354 62.651 61.300 -0.005 0.000 1.332 473 I CB -0.389 37.622 38.000 0.019 0.000 1.044 473 I HN 0.146 nan 8.210 nan 0.000 0.402 474 L N 0.425 121.682 121.223 0.057 0.000 2.395 474 L HA 0.087 4.427 4.340 -0.000 0.000 0.218 474 L C 1.491 178.443 176.870 0.137 0.000 1.130 474 L CA 0.645 55.583 54.840 0.164 0.000 0.826 474 L CB -0.674 41.618 42.059 0.387 0.000 0.941 474 L HN 0.594 nan 8.230 nan 0.000 0.451 475 G N 1.044 109.823 108.800 -0.036 0.000 2.221 475 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.265 475 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.265 475 G C 0.106 175.003 174.900 -0.004 0.000 1.041 475 G CA 0.408 45.476 45.100 -0.053 0.000 0.807 475 G HN 0.382 nan 8.290 nan 0.000 0.502 476 F N 0.139 120.112 119.950 0.037 0.000 2.408 476 F HA 0.859 5.386 4.527 -0.001 0.000 0.325 476 F C 0.553 176.406 175.800 0.089 0.000 1.082 476 F CA -0.912 57.110 58.000 0.037 0.000 1.032 476 F CB 0.711 39.702 39.000 -0.015 0.000 1.259 476 F HN 0.218 nan 8.300 nan 0.000 0.503 477 T N 0.392 115.109 114.554 0.272 0.000 2.867 477 T HA 0.642 4.992 4.350 -0.000 0.000 0.282 477 T C -1.212 173.693 174.700 0.343 0.000 1.000 477 T CA -0.573 61.624 62.100 0.162 0.000 1.042 477 T CB 1.179 70.074 68.868 0.045 0.000 0.973 477 T HN 0.840 nan 8.240 nan 0.000 0.465 478 Y N -1.078 119.301 120.300 0.132 0.000 2.534 478 Y HA 0.729 5.278 4.550 -0.000 0.000 0.345 478 Y C -0.800 175.122 175.900 0.038 0.000 1.031 478 Y CA -1.407 56.765 58.100 0.120 0.000 1.022 478 Y CB 1.661 40.257 38.460 0.226 0.000 1.292 478 Y HN 0.813 nan 8.280 nan 0.000 0.459 479 E N 4.062 124.325 120.200 0.106 0.000 2.165 479 E HA 0.454 4.804 4.350 -0.000 0.000 0.266 479 E C -1.319 175.310 176.600 0.048 0.000 0.889 479 E CA -0.751 55.669 56.400 0.033 0.000 0.756 479 E CB 1.166 30.877 29.700 0.018 0.000 1.131 479 E HN 0.828 nan 8.360 nan 0.000 0.411 480 I N 4.442 125.003 120.570 -0.015 0.000 2.496 480 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 480 I C 0.441 176.428 176.117 -0.216 0.000 1.080 480 I CA -0.001 61.158 61.300 -0.235 0.000 1.404 480 I CB 0.633 38.243 38.000 -0.649 0.000 1.403 480 I HN 0.358 nan 8.210 nan 0.000 0.539 481 R N 5.952 126.335 120.500 -0.194 0.000 2.538 481 R HA 0.440 4.780 4.340 -0.000 0.000 0.292 481 R C -1.389 174.861 176.300 -0.085 0.000 1.008 481 R CA -1.137 54.923 56.100 -0.067 0.000 0.896 481 R CB 1.934 32.222 30.300 -0.019 0.000 1.187 481 R HN 0.339 nan 8.270 nan 0.000 0.440 482 L N 3.102 124.332 121.223 0.013 0.000 2.456 482 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 482 L C 0.596 177.457 176.870 -0.015 0.000 1.189 482 L CA -0.034 54.802 54.840 -0.006 0.000 0.846 482 L CB 0.393 42.499 42.059 0.079 0.000 1.111 482 L HN 0.382 nan 8.230 nan 0.000 0.475 483 V N 3.688 123.570 119.914 -0.054 0.000 2.584 483 V HA -0.093 4.027 4.120 -0.000 0.000 0.303 483 V C 1.645 177.738 176.094 -0.002 0.000 1.035 483 V CA -0.045 62.230 62.300 -0.042 0.000 1.172 483 V CB -0.515 31.267 31.823 -0.067 0.000 0.896 483 V HN 0.784 nan 8.190 nan 0.000 0.486 484 E N 3.418 123.623 120.200 0.010 0.000 2.058 484 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 484 E C 1.501 178.119 176.600 0.031 0.000 0.997 484 E CA 1.584 58.000 56.400 0.027 0.000 0.801 484 E CB -0.069 29.647 29.700 0.026 0.000 0.746 484 E HN 1.015 nan 8.360 nan 0.000 0.450 485 D N -0.354 120.063 120.400 0.029 0.000 2.347 485 D HA -0.020 4.620 4.640 -0.000 0.000 0.213 485 D C 1.261 177.588 176.300 0.044 0.000 0.985 485 D CA 0.864 54.887 54.000 0.039 0.000 0.879 485 D CB 0.057 40.883 40.800 0.044 0.000 0.919 485 D HN 0.251 nan 8.370 nan 0.000 0.526 486 G N 1.317 110.136 108.800 0.031 0.000 2.176 486 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 486 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 486 G C 0.039 174.974 174.900 0.059 0.000 1.024 486 G CA 0.487 45.606 45.100 0.032 0.000 0.755 486 G HN 0.604 nan 8.290 nan 0.000 0.507 487 K N -1.356 119.084 120.400 0.066 0.000 2.400 487 K HA 0.630 4.950 4.320 -0.000 0.000 0.246 487 K C 0.313 177.000 176.600 0.144 0.000 0.995 487 K CA -1.237 55.142 56.287 0.154 0.000 0.840 487 K CB 1.060 33.655 32.500 0.158 0.000 1.293 487 K HN -0.059 nan 8.250 nan 0.000 0.445 488 Y N 0.650 120.991 120.300 0.068 0.000 2.153 488 Y HA 0.119 4.669 4.550 -0.001 0.000 0.289 488 Y C 1.151 177.122 175.900 0.118 0.000 1.127 488 Y CA 1.527 59.672 58.100 0.074 0.000 1.131 488 Y CB 0.123 38.628 38.460 0.075 0.000 0.995 488 Y HN 0.955 nan 8.280 nan 0.000 0.505 489 G N -0.607 108.396 108.800 0.339 0.000 2.308 489 G HA2 0.432 4.392 3.960 -0.000 0.000 0.182 489 G HA3 0.432 4.392 3.960 -0.000 0.000 0.182 489 G C -1.266 173.914 174.900 0.468 0.000 1.488 489 G CA -0.577 44.754 45.100 0.386 0.000 1.144 489 G HN 0.417 nan 8.290 nan 0.000 0.608 490 A N 2.133 125.110 122.820 0.261 0.000 2.354 490 A HA 0.945 5.265 4.320 -0.000 0.000 0.321 490 A C 0.209 177.520 177.584 -0.456 0.000 1.125 490 A CA -0.482 51.551 52.037 -0.006 0.000 0.799 490 A CB 1.289 20.287 19.000 -0.004 0.000 1.293 490 A HN 1.477 nan 8.150 nan 0.000 0.452 491 Q N 1.295 120.512 119.800 -0.971 0.000 2.274 491 Q HA 0.303 4.643 4.340 -0.000 0.000 0.256 491 Q C -0.778 174.932 176.000 -0.483 0.000 0.927 491 Q CA -0.636 54.493 55.803 -1.123 0.000 0.939 491 Q CB 1.265 29.008 28.738 -1.659 0.000 1.201 491 Q HN 0.629 nan 8.270 nan 0.000 0.426 492 D N 2.747 122.944 120.400 -0.338 0.000 2.472 492 D HA -0.087 4.552 4.640 -0.000 0.000 0.248 492 D C -0.002 176.213 176.300 -0.141 0.000 1.174 492 D CA 0.255 54.154 54.000 -0.169 0.000 0.883 492 D CB 0.978 41.712 40.800 -0.111 0.000 1.149 492 D HN 0.687 nan 8.370 nan 0.000 0.488 493 D N 3.084 123.431 120.400 -0.088 0.000 2.084 493 D HA -0.155 4.484 4.640 -0.000 0.000 0.194 493 D C 2.051 178.327 176.300 -0.040 0.000 0.990 493 D CA 0.972 54.938 54.000 -0.057 0.000 0.826 493 D CB 0.215 41.004 40.800 -0.019 0.000 0.971 493 D HN 0.311 nan 8.370 nan 0.000 0.453 494 V N 2.094 121.990 119.914 -0.029 0.000 2.219 494 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 494 V C 1.835 177.916 176.094 -0.022 0.000 1.053 494 V CA 2.174 64.463 62.300 -0.018 0.000 1.009 494 V CB -0.769 31.047 31.823 -0.012 0.000 0.636 494 V HN 0.362 nan 8.190 nan 0.000 0.445 495 N N 0.494 119.176 118.700 -0.030 0.000 2.214 495 N HA 0.118 4.857 4.740 -0.000 0.000 0.214 495 N C 1.216 176.705 175.510 -0.036 0.000 1.132 495 N CA 0.724 53.760 53.050 -0.023 0.000 0.856 495 N CB 0.663 39.142 38.487 -0.012 0.000 1.020 495 N HN 0.641 nan 8.380 nan 0.000 0.509 496 G N 1.039 109.796 108.800 -0.072 0.000 2.395 496 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.300 496 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.300 496 G C -0.529 174.302 174.900 -0.115 0.000 0.998 496 G CA 0.323 45.355 45.100 -0.112 0.000 1.046 496 G HN 0.575 nan 8.290 nan 0.000 0.513 497 Q N -1.660 118.062 119.800 -0.130 0.000 2.345 497 Q HA 0.519 4.858 4.340 -0.000 0.000 0.268 497 Q C -0.329 175.601 176.000 -0.117 0.000 1.054 497 Q CA -0.887 54.886 55.803 -0.050 0.000 0.835 497 Q CB 1.502 30.248 28.738 0.014 0.000 1.339 497 Q HN 0.393 nan 8.270 nan 0.000 0.447 498 W N 2.175 123.477 121.300 0.003 0.000 2.303 498 W HA 0.144 4.804 4.660 -0.000 0.000 0.334 498 W C 1.194 177.718 176.519 0.008 0.000 1.197 498 W CA -0.079 57.269 57.345 0.005 0.000 1.262 498 W CB 0.602 30.057 29.460 -0.010 0.000 1.153 498 W HN 0.724 nan 8.180 nan 0.000 0.596 499 N N 0.125 118.992 118.700 0.279 0.000 2.677 499 N HA 0.154 4.893 4.740 -0.000 0.000 0.242 499 N C 1.092 176.690 175.510 0.148 0.000 1.044 499 N CA 0.757 53.904 53.050 0.162 0.000 0.934 499 N CB -0.802 37.743 38.487 0.096 0.000 1.595 499 N HN 0.515 nan 8.380 nan 0.000 0.459 500 G N 1.374 110.278 108.800 0.174 0.000 3.152 500 G HA2 0.180 4.139 3.960 -0.000 0.000 0.157 500 G HA3 0.180 4.139 3.960 -0.000 0.000 0.157 500 G C 1.162 176.095 174.900 0.056 0.000 1.786 500 G CA 0.171 45.338 45.100 0.112 0.000 1.055 500 G HN 0.147 nan 8.290 nan 0.000 0.528 501 M N -0.548 119.060 119.600 0.013 0.000 2.202 501 M HA -0.107 4.372 4.480 -0.000 0.000 0.262 501 M C 2.705 178.973 176.300 -0.053 0.000 1.063 501 M CA 0.763 56.037 55.300 -0.043 0.000 1.097 501 M CB -0.317 32.231 32.600 -0.087 0.000 1.382 501 M HN 0.172 nan 8.290 nan 0.000 0.413 502 V N 0.019 119.924 119.914 -0.015 0.000 2.287 502 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 502 V C 2.428 178.453 176.094 -0.116 0.000 1.053 502 V CA 1.995 64.225 62.300 -0.116 0.000 1.027 502 V CB -0.697 31.067 31.823 -0.098 0.000 0.646 502 V HN 0.421 nan 8.190 nan 0.000 0.447 503 R N 0.557 121.069 120.500 0.020 0.000 2.073 503 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 503 R C 2.204 178.482 176.300 -0.037 0.000 1.134 503 R CA 2.024 58.140 56.100 0.027 0.000 0.952 503 R CB -0.786 29.575 30.300 0.101 0.000 0.850 503 R HN 0.612 nan 8.270 nan 0.000 0.433 504 E N -0.321 119.857 120.200 -0.036 0.000 2.130 504 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 504 E C 1.841 178.385 176.600 -0.094 0.000 0.998 504 E CA 1.586 57.956 56.400 -0.050 0.000 0.806 504 E CB -0.132 29.540 29.700 -0.047 0.000 0.738 504 E HN 0.339 nan 8.360 nan 0.000 0.459 505 L N 0.066 121.203 121.223 -0.144 0.000 2.044 505 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 505 L C 2.398 179.081 176.870 -0.312 0.000 1.075 505 L CA 0.873 55.588 54.840 -0.209 0.000 0.747 505 L CB -0.398 41.514 42.059 -0.245 0.000 0.903 505 L HN 0.215 nan 8.230 nan 0.000 0.435 506 I N 0.108 120.503 120.570 -0.291 0.000 2.118 506 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 506 I C 1.837 177.763 176.117 -0.318 0.000 1.070 506 I CA 1.388 62.491 61.300 -0.330 0.000 1.327 506 I CB -0.612 37.268 38.000 -0.201 0.000 1.034 506 I HN 0.279 nan 8.210 nan 0.000 0.405 507 D N -0.122 120.195 120.400 -0.139 0.000 2.389 507 D HA -0.184 4.456 4.640 -0.000 0.000 0.221 507 D C 0.728 177.062 176.300 0.057 0.000 0.974 507 D CA 0.956 54.943 54.000 -0.022 0.000 0.923 507 D CB -0.336 40.466 40.800 0.002 0.000 0.892 507 D HN 0.429 nan 8.370 nan 0.000 0.518 508 H N -1.489 117.561 119.070 -0.033 0.000 3.080 508 H HA -0.151 4.405 4.556 -0.001 0.000 0.254 508 H C 0.884 176.199 175.328 -0.023 0.000 1.179 508 H CA 1.009 57.039 56.048 -0.029 0.000 1.144 508 H CB -1.284 28.465 29.762 -0.022 0.000 1.261 508 H HN 0.362 nan 8.280 nan 0.000 0.333 509 K N 0.042 120.470 120.400 0.046 0.000 2.487 509 K HA 0.418 4.737 4.320 -0.000 0.000 0.192 509 K C 0.841 177.442 176.600 0.002 0.000 1.027 509 K CA 0.792 57.095 56.287 0.027 0.000 1.054 509 K CB 0.805 33.314 32.500 0.015 0.000 0.824 509 K HN 0.292 nan 8.250 nan 0.000 0.510 510 A N 0.670 123.480 122.820 -0.017 0.000 2.549 510 A HA 0.295 4.615 4.320 -0.000 0.000 0.297 510 A C -0.569 176.986 177.584 -0.048 0.000 1.061 510 A CA -0.790 51.220 52.037 -0.044 0.000 0.690 510 A CB 1.319 20.276 19.000 -0.071 0.000 1.287 510 A HN -0.073 nan 8.150 nan 0.000 0.402 511 D N 0.155 120.512 120.400 -0.072 0.000 2.201 511 D HA 0.179 4.818 4.640 -0.000 0.000 0.209 511 D C -0.187 176.035 176.300 -0.130 0.000 0.961 511 D CA 1.392 55.341 54.000 -0.085 0.000 0.861 511 D CB 0.191 40.881 40.800 -0.184 0.000 0.997 511 D HN 0.288 nan 8.370 nan 0.000 0.486 512 L N -0.244 120.879 121.223 -0.167 0.000 2.409 512 L HA 0.560 4.900 4.340 -0.000 0.000 0.262 512 L C -0.913 175.871 176.870 -0.143 0.000 0.992 512 L CA -0.989 53.747 54.840 -0.172 0.000 0.817 512 L CB 2.271 44.183 42.059 -0.246 0.000 1.350 512 L HN -0.176 nan 8.230 nan 0.000 0.411 513 A N 2.574 125.325 122.820 -0.115 0.000 2.293 513 A HA 0.730 5.050 4.320 -0.000 0.000 0.312 513 A C -1.083 176.472 177.584 -0.047 0.000 1.309 513 A CA -0.472 51.507 52.037 -0.096 0.000 0.839 513 A CB 0.736 19.681 19.000 -0.091 0.000 1.155 513 A HN 0.364 nan 8.150 nan 0.000 0.501 514 V N 2.432 122.290 119.914 -0.095 0.000 2.294 514 V HA 0.712 4.832 4.120 -0.000 0.000 0.272 514 V C 0.426 176.469 176.094 -0.086 0.000 1.027 514 V CA 0.621 62.870 62.300 -0.085 0.000 0.823 514 V CB 0.111 31.825 31.823 -0.181 0.000 1.030 514 V HN 1.280 nan 8.190 nan 0.000 0.457 515 A N 6.605 129.422 122.820 -0.006 0.000 2.564 515 A HA 0.827 5.147 4.320 -0.000 0.000 0.291 515 A C -2.923 174.549 177.584 -0.186 0.000 1.102 515 A CA -1.031 50.937 52.037 -0.116 0.000 0.660 515 A CB 1.485 20.348 19.000 -0.229 0.000 1.283 515 A HN 0.415 nan 8.150 nan 0.000 0.430 516 P HA 0.230 nan 4.420 nan 0.000 0.232 516 P C -0.702 176.252 177.300 -0.577 0.000 1.738 516 P CA 0.285 62.580 63.100 -1.343 0.000 0.948 516 P CB -0.520 30.176 31.700 -1.673 0.000 1.943 517 L N 1.210 122.350 121.223 -0.138 0.000 2.261 517 L HA 0.517 4.857 4.340 -0.000 0.000 0.289 517 L C 0.247 177.220 176.870 0.172 0.000 1.059 517 L CA -0.540 54.410 54.840 0.183 0.000 0.816 517 L CB 0.781 43.003 42.059 0.272 0.000 1.191 517 L HN 0.096 nan 8.230 nan 0.000 0.431 518 A N 6.102 129.023 122.820 0.169 0.000 2.440 518 A HA 0.376 4.696 4.320 -0.000 0.000 0.251 518 A C 0.098 177.521 177.584 -0.267 0.000 1.089 518 A CA -0.332 51.706 52.037 0.003 0.000 0.779 518 A CB -0.225 18.772 19.000 -0.005 0.000 1.022 518 A HN 0.728 nan 8.150 nan 0.000 0.492 519 I N 3.420 123.649 120.570 -0.568 0.000 2.483 519 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 519 I C 0.777 176.705 176.117 -0.315 0.000 1.112 519 I CA 0.347 61.120 61.300 -0.878 0.000 1.350 519 I CB -0.076 37.421 38.000 -0.837 0.000 1.419 519 I HN 0.755 nan 8.210 nan 0.000 0.523 520 T N 1.738 116.233 114.554 -0.100 0.000 2.942 520 T HA 0.245 4.595 4.350 -0.000 0.000 0.289 520 T C 0.678 175.469 174.700 0.151 0.000 1.044 520 T CA -0.667 61.468 62.100 0.059 0.000 1.023 520 T CB 1.615 70.555 68.868 0.120 0.000 1.123 520 T HN 0.463 nan 8.240 nan 0.000 0.512 521 Y N 2.018 122.348 120.300 0.050 0.000 2.070 521 Y HA -0.175 4.375 4.550 -0.001 0.000 0.280 521 Y C 2.164 178.130 175.900 0.109 0.000 1.148 521 Y CA 2.174 60.311 58.100 0.062 0.000 1.125 521 Y CB -1.017 37.466 38.460 0.038 0.000 0.975 521 Y HN 0.463 nan 8.280 nan 0.000 0.492 522 V N 0.790 120.788 119.914 0.141 0.000 2.252 522 V HA -0.366 3.753 4.120 -0.000 0.000 0.249 522 V C 2.448 178.651 176.094 0.182 0.000 1.056 522 V CA 2.469 64.866 62.300 0.162 0.000 1.022 522 V CB -0.933 31.100 31.823 0.351 0.000 0.641 522 V HN 0.319 nan 8.190 nan 0.000 0.445 523 R N -0.121 120.496 120.500 0.195 0.000 2.081 523 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 523 R C 2.421 178.650 176.300 -0.118 0.000 1.131 523 R CA 1.720 57.792 56.100 -0.046 0.000 0.960 523 R CB -0.302 30.140 30.300 0.237 0.000 0.856 523 R HN 0.578 nan 8.270 nan 0.000 0.436 524 E N 0.865 121.089 120.200 0.041 0.000 2.268 524 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 524 E C 1.330 177.850 176.600 -0.133 0.000 0.995 524 E CA 1.232 57.645 56.400 0.022 0.000 0.836 524 E CB 0.150 29.914 29.700 0.106 0.000 0.763 524 E HN 0.134 nan 8.360 nan 0.000 0.491 525 K N -0.562 119.716 120.400 -0.202 0.000 2.209 525 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 525 K C 1.787 178.274 176.600 -0.187 0.000 1.048 525 K CA 1.486 57.654 56.287 -0.199 0.000 0.940 525 K CB 0.169 32.555 32.500 -0.191 0.000 0.729 525 K HN 0.246 nan 8.250 nan 0.000 0.451 526 V N -2.499 117.236 119.914 -0.298 0.000 3.570 526 V HA 0.279 4.398 4.120 -0.000 0.000 0.257 526 V C 0.561 176.424 176.094 -0.386 0.000 1.272 526 V CA -0.261 61.822 62.300 -0.363 0.000 1.079 526 V CB 0.198 31.661 31.823 -0.600 0.000 0.829 526 V HN -0.048 nan 8.190 nan 0.000 0.454 527 I N 0.767 121.087 120.570 -0.417 0.000 2.785 527 I HA 0.658 4.827 4.170 -0.000 0.000 0.302 527 I C -1.129 174.764 176.117 -0.374 0.000 1.069 527 I CA -0.333 60.700 61.300 -0.446 0.000 1.045 527 I CB 2.248 39.873 38.000 -0.626 0.000 1.236 527 I HN 0.012 nan 8.210 nan 0.000 0.429 528 D N 3.973 124.171 120.400 -0.337 0.000 2.210 528 D HA 0.416 5.055 4.640 -0.000 0.000 0.249 528 D C -1.114 174.996 176.300 -0.317 0.000 1.062 528 D CA 0.358 54.225 54.000 -0.221 0.000 0.891 528 D CB 0.966 41.694 40.800 -0.121 0.000 1.186 528 D HN 0.050 nan 8.370 nan 0.000 0.432 529 F N 0.349 120.274 119.950 -0.042 0.000 2.538 529 F HA 0.286 4.812 4.527 -0.000 0.000 0.325 529 F C 1.065 176.868 175.800 0.006 0.000 1.066 529 F CA -0.841 57.150 58.000 -0.016 0.000 0.946 529 F CB 1.428 40.418 39.000 -0.017 0.000 1.199 529 F HN 0.168 nan 8.300 nan 0.000 0.473 530 S N 1.615 117.483 115.700 0.280 0.000 2.617 530 S HA 0.382 4.852 4.470 -0.000 0.000 0.259 530 S C -0.164 174.532 174.600 0.159 0.000 1.301 530 S CA -0.858 57.454 58.200 0.186 0.000 0.984 530 S CB 0.534 63.846 63.200 0.188 0.000 0.954 530 S HN 0.573 nan 8.310 nan 0.000 0.572 531 K N 1.291 121.756 120.400 0.109 0.000 2.258 531 K HA 0.284 4.604 4.320 -0.000 0.000 0.264 531 K C -2.499 174.136 176.600 0.058 0.000 1.007 531 K CA -1.615 54.708 56.287 0.059 0.000 0.941 531 K CB -0.116 32.413 32.500 0.048 0.000 0.966 531 K HN 0.440 nan 8.250 nan 0.000 0.480 532 P HA -0.094 nan 4.420 nan 0.000 0.265 532 P C -0.209 177.093 177.300 0.003 0.000 1.193 532 P CA 0.313 63.339 63.100 -0.124 0.000 0.765 532 P CB 0.171 31.758 31.700 -0.188 0.000 0.823 533 F N 0.448 120.453 119.950 0.092 0.000 2.749 533 F HA 0.455 4.981 4.527 -0.001 0.000 0.300 533 F C 0.504 176.391 175.800 0.146 0.000 1.103 533 F CA 0.047 58.130 58.000 0.138 0.000 1.342 533 F CB 0.058 39.175 39.000 0.196 0.000 1.098 533 F HN 0.077 nan 8.300 nan 0.000 0.586 534 M N 1.446 120.912 119.600 -0.225 0.000 2.371 534 M HA 0.331 4.811 4.480 -0.000 0.000 0.287 534 M C -1.271 174.833 176.300 -0.327 0.000 1.149 534 M CA -0.465 54.724 55.300 -0.184 0.000 0.929 534 M CB 2.862 35.375 32.600 -0.144 0.000 1.683 534 M HN 0.115 nan 8.290 nan 0.000 0.470 535 T N 2.807 117.204 114.554 -0.261 0.000 2.855 535 T HA 0.896 5.245 4.350 -0.000 0.000 0.281 535 T C -0.419 174.093 174.700 -0.313 0.000 1.007 535 T CA -0.803 61.120 62.100 -0.294 0.000 1.009 535 T CB 1.756 70.504 68.868 -0.199 0.000 0.983 535 T HN 0.623 nan 8.240 nan 0.000 0.455 536 L N -1.291 119.717 121.223 -0.357 0.000 2.741 536 L HA 1.056 5.395 4.340 -0.000 0.000 0.256 536 L C -0.370 176.321 176.870 -0.299 0.000 1.084 536 L CA -1.072 53.578 54.840 -0.317 0.000 1.021 536 L CB 0.973 42.804 42.059 -0.380 0.000 1.588 536 L HN 1.117 nan 8.230 nan 0.000 0.368 537 G N -0.354 108.283 108.800 -0.272 0.000 2.547 537 G HA2 0.543 4.503 3.960 -0.000 0.000 0.291 537 G HA3 0.543 4.503 3.960 -0.000 0.000 0.291 537 G C -1.591 173.149 174.900 -0.267 0.000 1.471 537 G CA -0.763 44.156 45.100 -0.301 0.000 0.798 537 G HN 0.566 nan 8.290 nan 0.000 0.504 538 I N 1.086 121.450 120.570 -0.343 0.000 2.634 538 I HA 0.455 4.624 4.170 -0.000 0.000 0.284 538 I C 0.878 176.891 176.117 -0.174 0.000 1.124 538 I CA 0.508 61.655 61.300 -0.255 0.000 1.417 538 I CB 1.422 39.235 38.000 -0.312 0.000 1.396 538 I HN 0.433 nan 8.210 nan 0.000 0.571 539 S N 5.115 120.752 115.700 -0.105 0.000 2.819 539 S HA 0.695 5.165 4.470 -0.000 0.000 0.299 539 S C -0.908 173.664 174.600 -0.047 0.000 1.192 539 S CA -0.670 57.492 58.200 -0.062 0.000 0.847 539 S CB 1.074 64.250 63.200 -0.040 0.000 1.224 539 S HN 0.367 nan 8.310 nan 0.000 0.537 540 I N 2.265 122.823 120.570 -0.020 0.000 2.404 540 I HA 0.477 4.647 4.170 -0.000 0.000 0.293 540 I C -0.747 175.412 176.117 0.070 0.000 0.992 540 I CA -0.541 60.755 61.300 -0.008 0.000 1.149 540 I CB 1.647 39.617 38.000 -0.049 0.000 1.315 540 I HN 0.362 nan 8.210 nan 0.000 0.446 541 L N 7.483 128.788 121.223 0.138 0.000 2.305 541 L HA 0.540 4.879 4.340 -0.000 0.000 0.284 541 L C -1.746 175.323 176.870 0.330 0.000 1.013 541 L CA -0.411 54.565 54.840 0.226 0.000 0.819 541 L CB 1.511 43.737 42.059 0.279 0.000 1.227 541 L HN 0.606 nan 8.230 nan 0.000 0.417 542 Y N 4.576 124.939 120.300 0.105 0.000 2.705 542 Y HA 0.450 5.000 4.550 -0.001 0.000 0.332 542 Y C -0.868 175.077 175.900 0.075 0.000 1.221 542 Y CA -1.230 56.924 58.100 0.091 0.000 1.059 542 Y CB 1.423 39.918 38.460 0.057 0.000 1.298 542 Y HN 0.657 nan 8.280 nan 0.000 0.459 543 R N 2.914 123.106 120.500 -0.513 0.000 2.474 543 R HA 0.544 4.884 4.340 -0.000 0.000 0.295 543 R C -0.891 175.234 176.300 -0.292 0.000 0.980 543 R CA -0.907 54.993 56.100 -0.334 0.000 0.934 543 R CB 1.851 31.979 30.300 -0.288 0.000 1.101 543 R HN 0.617 nan 8.270 nan 0.000 0.469 669 D N 1.754 122.125 120.400 -0.049 0.000 2.410 669 D HA 0.267 4.907 4.640 -0.000 0.000 0.275 669 D C 0.063 176.342 176.300 -0.034 0.000 1.152 669 D CA 0.823 54.807 54.000 -0.028 0.000 0.825 669 D CB 1.002 41.794 40.800 -0.014 0.000 1.312 669 D HN 0.551 nan 8.370 nan 0.000 0.532 670 S N -1.512 114.156 115.700 -0.054 0.000 2.643 670 S HA 0.655 5.124 4.470 -0.000 0.000 0.270 670 S C 0.862 175.421 174.600 -0.069 0.000 1.166 670 S CA -0.239 57.935 58.200 -0.043 0.000 0.815 670 S CB 0.984 64.167 63.200 -0.028 0.000 1.139 670 S HN -0.075 nan 8.310 nan 0.000 0.472 671 A N 0.480 123.287 122.820 -0.021 0.000 2.015 671 A HA 0.017 4.336 4.320 -0.000 0.000 0.219 671 A C 1.339 178.874 177.584 -0.082 0.000 1.163 671 A CA 1.968 53.992 52.037 -0.022 0.000 0.646 671 A CB -1.376 17.750 19.000 0.212 0.000 0.806 671 A HN 0.841 nan 8.150 nan 0.000 0.448 672 D N 0.733 121.086 120.400 -0.079 0.000 2.092 672 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 672 D C 1.265 177.504 176.300 -0.102 0.000 0.994 672 D CA 1.543 55.480 54.000 -0.104 0.000 0.828 672 D CB -0.453 40.294 40.800 -0.089 0.000 0.963 672 D HN 0.347 nan 8.370 nan 0.000 0.450 673 D N 0.038 120.381 120.400 -0.095 0.000 2.116 673 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 673 D C 2.173 178.395 176.300 -0.130 0.000 0.998 673 D CA 0.503 54.447 54.000 -0.094 0.000 0.836 673 D CB -0.385 40.364 40.800 -0.086 0.000 0.951 673 D HN 0.176 nan 8.370 nan 0.000 0.449 674 L N 0.300 121.399 121.223 -0.207 0.000 2.012 674 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 674 L C 2.425 179.131 176.870 -0.273 0.000 1.073 674 L CA 1.364 56.008 54.840 -0.326 0.000 0.748 674 L CB -0.385 41.306 42.059 -0.615 0.000 0.891 674 L HN 0.024 nan 8.230 nan 0.000 0.431 675 A N -0.288 122.382 122.820 -0.250 0.000 1.877 675 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 675 A C 2.219 179.798 177.584 -0.009 0.000 1.186 675 A CA 1.896 53.865 52.037 -0.113 0.000 0.620 675 A CB -0.349 18.604 19.000 -0.079 0.000 0.822 675 A HN 0.221 nan 8.150 nan 0.000 0.443 676 K N 0.075 120.457 120.400 -0.030 0.000 2.103 676 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 676 K C 1.154 177.763 176.600 0.016 0.000 1.052 676 K CA 1.070 57.355 56.287 -0.002 0.000 0.945 676 K CB -0.224 32.264 32.500 -0.019 0.000 0.722 676 K HN 0.807 nan 8.250 nan 0.000 0.443 677 Q N -0.449 119.354 119.800 0.004 0.000 2.354 677 Q HA 0.099 4.439 4.340 -0.000 0.000 0.244 677 Q C 0.790 176.826 176.000 0.060 0.000 0.969 677 Q CA 0.521 56.336 55.803 0.020 0.000 0.885 677 Q CB 1.217 29.953 28.738 -0.004 0.000 1.241 677 Q HN 0.133 nan 8.270 nan 0.000 0.461 678 T N -1.306 113.288 114.554 0.066 0.000 3.046 678 T HA 0.191 4.541 4.350 -0.000 0.000 0.242 678 T C 0.975 175.740 174.700 0.108 0.000 1.018 678 T CA 0.376 62.536 62.100 0.099 0.000 1.131 678 T CB 0.000 68.913 68.868 0.075 0.000 0.904 678 T HN 0.377 nan 8.240 nan 0.000 0.459 679 K N 1.680 122.127 120.400 0.078 0.000 1.975 679 K HA 0.246 4.565 4.320 -0.000 0.000 0.217 679 K C 0.901 177.556 176.600 0.092 0.000 1.037 679 K CA 0.448 56.783 56.287 0.080 0.000 0.971 679 K CB -0.842 31.699 32.500 0.067 0.000 0.749 679 K HN 0.336 nan 8.250 nan 0.000 0.444 680 I N 3.253 123.869 120.570 0.078 0.000 2.978 680 I HA -0.107 4.062 4.170 -0.000 0.000 0.293 680 I C 0.222 176.372 176.117 0.056 0.000 1.218 680 I CA 0.736 62.085 61.300 0.083 0.000 1.393 680 I CB -1.118 36.891 38.000 0.015 0.000 1.394 680 I HN 0.316 nan 8.210 nan 0.000 0.541 681 E N 6.513 126.772 120.200 0.098 0.000 2.373 681 E HA 0.402 4.752 4.350 -0.000 0.000 0.263 681 E C -1.083 175.423 176.600 -0.157 0.000 1.073 681 E CA -0.231 56.190 56.400 0.035 0.000 0.894 681 E CB 1.110 30.954 29.700 0.239 0.000 1.008 681 E HN 0.557 nan 8.360 nan 0.000 0.420 682 Y N -1.619 118.498 120.300 -0.306 0.000 2.571 682 Y HA 0.770 5.319 4.550 -0.000 0.000 0.341 682 Y C -0.207 175.525 175.900 -0.279 0.000 1.076 682 Y CA -1.002 56.733 58.100 -0.608 0.000 1.029 682 Y CB 1.513 39.657 38.460 -0.526 0.000 1.308 682 Y HN 0.569 nan 8.280 nan 0.000 0.461 683 G N -0.012 108.771 108.800 -0.028 0.000 2.619 683 G HA2 0.820 4.780 3.960 -0.000 0.000 0.305 683 G HA3 0.820 4.780 3.960 -0.000 0.000 0.305 683 G C -1.997 173.129 174.900 0.375 0.000 1.330 683 G CA -0.441 44.847 45.100 0.312 0.000 0.789 683 G HN 1.325 nan 8.290 nan 0.000 0.487 684 A N -1.389 121.653 122.820 0.369 0.000 2.552 684 A HA 0.815 5.135 4.320 -0.000 0.000 0.288 684 A C -0.845 177.000 177.584 0.435 0.000 1.193 684 A CA -0.499 51.728 52.037 0.317 0.000 0.713 684 A CB 1.063 20.118 19.000 0.092 0.000 1.305 684 A HN 1.478 nan 8.150 nan 0.000 0.424 685 V N 1.719 121.848 119.914 0.359 0.000 2.521 685 V HA 0.124 4.244 4.120 -0.000 0.000 0.286 685 V C 0.743 176.956 176.094 0.197 0.000 1.034 685 V CA 0.118 62.593 62.300 0.291 0.000 1.045 685 V CB 0.667 32.630 31.823 0.235 0.000 0.974 685 V HN 0.870 nan 8.190 nan 0.000 0.480 686 E N 4.347 124.652 120.200 0.175 0.000 2.376 686 E HA 0.008 4.358 4.350 -0.000 0.000 0.266 686 E C 0.241 176.916 176.600 0.126 0.000 1.009 686 E CA -0.010 56.483 56.400 0.153 0.000 0.902 686 E CB 0.210 29.986 29.700 0.126 0.000 0.972 686 E HN 0.772 nan 8.360 nan 0.000 0.439 687 D N 1.746 122.225 120.400 0.133 0.000 3.079 687 D HA -0.146 4.494 4.640 -0.000 0.000 0.214 687 D C 0.029 176.382 176.300 0.089 0.000 1.145 687 D CA 1.284 55.344 54.000 0.100 0.000 0.958 687 D CB -1.338 39.507 40.800 0.074 0.000 1.117 687 D HN 0.547 nan 8.370 nan 0.000 0.416 688 G N -0.925 107.930 108.800 0.092 0.000 2.522 688 G HA2 0.563 4.522 3.960 -0.000 0.000 0.304 688 G HA3 0.563 4.522 3.960 -0.000 0.000 0.304 688 G C 1.255 176.202 174.900 0.078 0.000 1.210 688 G CA 0.161 45.293 45.100 0.053 0.000 0.960 688 G HN 0.156 nan 8.290 nan 0.000 0.497 689 A N -0.352 122.498 122.820 0.050 0.000 1.940 689 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 689 A C 2.442 180.074 177.584 0.080 0.000 1.176 689 A CA 2.573 54.646 52.037 0.060 0.000 0.631 689 A CB -0.962 18.051 19.000 0.021 0.000 0.814 689 A HN 0.589 nan 8.150 nan 0.000 0.446 690 T N -0.542 114.060 114.554 0.079 0.000 2.708 690 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 690 T C 1.944 176.873 174.700 0.382 0.000 1.037 690 T CA 1.909 64.103 62.100 0.158 0.000 1.146 690 T CB -0.288 68.634 68.868 0.091 0.000 0.865 690 T HN 0.400 nan 8.240 nan 0.000 0.435 691 M N 1.383 121.165 119.600 0.302 0.000 2.065 691 M HA -0.080 4.399 4.480 -0.000 0.000 0.259 691 M C 2.423 178.893 176.300 0.283 0.000 1.071 691 M CA 1.727 57.241 55.300 0.358 0.000 1.109 691 M CB -1.506 31.252 32.600 0.264 0.000 1.313 691 M HN 0.125 nan 8.290 nan 0.000 0.408 692 T N 0.229 114.874 114.554 0.151 0.000 2.680 692 T HA -0.229 4.120 4.350 -0.000 0.000 0.268 692 T C 1.535 176.227 174.700 -0.013 0.000 1.033 692 T CA 1.980 64.102 62.100 0.037 0.000 1.152 692 T CB -0.626 68.283 68.868 0.069 0.000 0.859 692 T HN 0.474 nan 8.240 nan 0.000 0.452 693 F N 0.674 120.559 119.950 -0.109 0.000 2.134 693 F HA -0.032 4.495 4.527 -0.001 0.000 0.299 693 F C 1.617 177.194 175.800 -0.371 0.000 1.097 693 F CA 1.152 58.982 58.000 -0.283 0.000 1.264 693 F CB -0.504 38.234 39.000 -0.437 0.000 1.001 693 F HN 0.180 nan 8.300 nan 0.000 0.479 694 F N 0.508 120.376 119.950 -0.137 0.000 2.206 694 F HA -0.038 4.488 4.527 -0.000 0.000 0.298 694 F C 2.428 177.914 175.800 -0.523 0.000 1.090 694 F CA 1.329 59.203 58.000 -0.211 0.000 1.323 694 F CB -0.793 38.321 39.000 0.189 0.000 1.028 694 F HN -0.170 nan 8.300 nan 0.000 0.492 695 K N 0.640 120.614 120.400 -0.709 0.000 2.032 695 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 695 K C 1.376 177.493 176.600 -0.805 0.000 1.048 695 K CA 1.626 57.018 56.287 -1.492 0.000 0.927 695 K CB -0.052 31.776 32.500 -1.120 0.000 0.712 695 K HN 0.167 nan 8.250 nan 0.000 0.441 696 K N -0.284 119.799 120.400 -0.528 0.000 2.358 696 K HA 0.142 4.462 4.320 -0.000 0.000 0.197 696 K C -0.038 176.313 176.600 -0.415 0.000 1.025 696 K CA -0.221 55.828 56.287 -0.397 0.000 1.104 696 K CB 1.097 33.435 32.500 -0.270 0.000 0.855 696 K HN -0.110 nan 8.250 nan 0.000 0.531 697 S N 1.830 117.174 115.700 -0.593 0.000 2.516 697 S HA 0.067 4.536 4.470 -0.000 0.000 0.282 697 S C 1.018 175.478 174.600 -0.233 0.000 1.286 697 S CA -0.121 57.766 58.200 -0.522 0.000 1.066 697 S CB 0.503 63.266 63.200 -0.728 0.000 0.884 697 S HN 0.155 nan 8.310 nan 0.000 0.491 698 K N 2.669 122.977 120.400 -0.154 0.000 2.366 698 K HA 0.037 4.357 4.320 -0.000 0.000 0.198 698 K C 0.168 176.742 176.600 -0.044 0.000 1.044 698 K CA 0.503 56.740 56.287 -0.084 0.000 0.973 698 K CB -0.156 32.298 32.500 -0.076 0.000 0.767 698 K HN 0.529 nan 8.250 nan 0.000 0.475 699 I N 2.070 122.624 120.570 -0.026 0.000 2.556 699 I HA -0.131 4.038 4.170 -0.000 0.000 0.284 699 I C 1.801 177.888 176.117 -0.050 0.000 1.114 699 I CA -0.026 61.257 61.300 -0.029 0.000 1.418 699 I CB 1.020 39.019 38.000 -0.001 0.000 1.394 699 I HN 0.042 nan 8.210 nan 0.000 0.552 700 S N 3.518 119.176 115.700 -0.070 0.000 2.389 700 S HA -0.324 4.145 4.470 -0.000 0.000 0.229 700 S C 1.941 176.496 174.600 -0.075 0.000 1.048 700 S CA 2.044 60.211 58.200 -0.055 0.000 1.117 700 S CB -1.475 61.687 63.200 -0.064 0.000 1.020 700 S HN 0.838 nan 8.310 nan 0.000 0.430 701 T N -0.985 113.444 114.554 -0.207 0.000 2.833 701 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 701 T C 1.623 176.233 174.700 -0.150 0.000 1.054 701 T CA 1.458 63.406 62.100 -0.253 0.000 1.135 701 T CB -0.736 67.871 68.868 -0.435 0.000 0.869 701 T HN 0.530 nan 8.240 nan 0.000 0.466 702 Y N 1.441 121.785 120.300 0.074 0.000 2.347 702 Y HA 0.209 4.759 4.550 -0.001 0.000 0.294 702 Y C 2.441 178.471 175.900 0.216 0.000 1.117 702 Y CA -0.329 57.861 58.100 0.149 0.000 1.184 702 Y CB -0.915 37.504 38.460 -0.068 0.000 1.047 702 Y HN 0.218 nan 8.280 nan 0.000 0.546 703 D N 0.524 121.062 120.400 0.230 0.000 2.097 703 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 703 D C 2.165 178.642 176.300 0.295 0.000 0.989 703 D CA 1.350 55.492 54.000 0.237 0.000 0.827 703 D CB -0.050 40.826 40.800 0.126 0.000 0.966 703 D HN 0.053 nan 8.370 nan 0.000 0.456 704 K N -0.359 120.158 120.400 0.195 0.000 2.089 704 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 704 K C 2.272 179.023 176.600 0.252 0.000 1.048 704 K CA 1.329 57.724 56.287 0.180 0.000 0.926 704 K CB -0.235 32.331 32.500 0.110 0.000 0.714 704 K HN 0.277 nan 8.250 nan 0.000 0.448 705 M N -0.492 119.283 119.600 0.292 0.000 2.229 705 M HA -0.189 4.290 4.480 -0.000 0.000 0.264 705 M C 1.993 178.526 176.300 0.388 0.000 1.063 705 M CA 1.388 56.882 55.300 0.322 0.000 1.114 705 M CB -0.378 32.334 32.600 0.188 0.000 1.387 705 M HN 0.429 nan 8.290 nan 0.000 0.420 706 W N 1.335 122.780 121.300 0.243 0.000 2.358 706 W HA -0.193 4.466 4.660 -0.000 0.000 0.303 706 W C 2.065 178.686 176.519 0.170 0.000 1.208 706 W CA 1.567 59.033 57.345 0.203 0.000 1.274 706 W CB -0.332 29.260 29.460 0.220 0.000 1.138 706 W HN 0.212 nan 8.180 nan 0.000 0.515 707 A N 1.117 123.902 122.820 -0.058 0.000 1.892 707 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 707 A C 1.929 179.431 177.584 -0.136 0.000 1.188 707 A CA 1.915 53.838 52.037 -0.190 0.000 0.631 707 A CB -1.711 17.291 19.000 0.004 0.000 0.822 707 A HN 0.472 nan 8.150 nan 0.000 0.447 708 F N 0.409 120.297 119.950 -0.103 0.000 2.043 708 F HA -0.249 4.278 4.527 -0.000 0.000 0.297 708 F C 2.372 178.050 175.800 -0.204 0.000 1.121 708 F CA 2.444 60.371 58.000 -0.122 0.000 1.199 708 F CB -0.405 38.567 39.000 -0.048 0.000 0.968 708 F HN 0.188 nan 8.300 nan 0.000 0.478 709 M N -0.867 118.877 119.600 0.239 0.000 2.175 709 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 709 M C 2.502 178.688 176.300 -0.191 0.000 1.063 709 M CA 1.632 56.984 55.300 0.086 0.000 1.119 709 M CB -0.711 31.980 32.600 0.153 0.000 1.377 709 M HN 0.265 nan 8.290 nan 0.000 0.415 710 S N 0.154 115.583 115.700 -0.451 0.000 2.348 710 S HA -0.175 4.294 4.470 -0.000 0.000 0.221 710 S C 2.079 176.461 174.600 -0.364 0.000 1.033 710 S CA 1.958 59.788 58.200 -0.616 0.000 1.010 710 S CB -0.326 62.190 63.200 -1.140 0.000 0.891 710 S HN 0.564 nan 8.310 nan 0.000 0.442 711 S N 0.837 116.329 115.700 -0.346 0.000 2.400 711 S HA -0.066 4.404 4.470 -0.000 0.000 0.232 711 S C 1.299 175.738 174.600 -0.268 0.000 1.025 711 S CA 0.977 59.008 58.200 -0.283 0.000 0.993 711 S CB -0.252 62.767 63.200 -0.302 0.000 0.808 711 S HN 0.593 nan 8.310 nan 0.000 0.478 712 R N 0.013 120.329 120.500 -0.307 0.000 2.767 712 R HA 0.398 4.738 4.340 -0.000 0.000 0.377 712 R C 1.412 177.630 176.300 -0.138 0.000 1.151 712 R CA -0.241 55.706 56.100 -0.255 0.000 1.046 712 R CB 0.172 30.233 30.300 -0.398 0.000 1.404 712 R HN 0.251 nan 8.270 nan 0.000 0.580 713 R N 1.287 121.717 120.500 -0.117 0.000 2.112 713 R HA -0.247 4.093 4.340 -0.000 0.000 0.242 713 R C 1.279 177.570 176.300 -0.015 0.000 1.137 713 R CA 2.108 58.176 56.100 -0.054 0.000 0.944 713 R CB 0.085 30.352 30.300 -0.055 0.000 0.857 713 R HN 0.213 nan 8.270 nan 0.000 0.435 714 Q N -0.892 118.889 119.800 -0.031 0.000 2.311 714 Q HA -0.003 4.336 4.340 -0.000 0.000 0.203 714 Q C 1.929 177.919 176.000 -0.018 0.000 0.954 714 Q CA 1.581 57.373 55.803 -0.018 0.000 0.885 714 Q CB 0.347 29.069 28.738 -0.026 0.000 0.963 714 Q HN 0.540 nan 8.270 nan 0.000 0.471 715 S N -1.833 113.852 115.700 -0.024 0.000 2.483 715 S HA 0.100 4.570 4.470 -0.000 0.000 0.221 715 S C 1.791 176.403 174.600 0.019 0.000 1.030 715 S CA 0.068 58.257 58.200 -0.019 0.000 0.925 715 S CB 0.047 63.227 63.200 -0.034 0.000 0.795 715 S HN 0.120 nan 8.310 nan 0.000 0.511 716 V N 1.399 121.352 119.914 0.066 0.000 2.672 716 V HA 0.348 4.468 4.120 -0.000 0.000 0.242 716 V C 0.741 176.980 176.094 0.243 0.000 1.059 716 V CA 0.409 62.834 62.300 0.208 0.000 1.081 716 V CB -0.141 31.816 31.823 0.223 0.000 0.752 716 V HN 0.423 nan 8.190 nan 0.000 0.472 717 L N 0.810 122.131 121.223 0.163 0.000 2.367 717 L HA 0.283 4.623 4.340 -0.000 0.000 0.275 717 L C -0.161 176.785 176.870 0.127 0.000 1.129 717 L CA 0.227 55.178 54.840 0.186 0.000 0.839 717 L CB 1.089 43.239 42.059 0.152 0.000 1.133 717 L HN 0.008 nan 8.230 nan 0.000 0.453 718 V N 3.402 123.415 119.914 0.164 0.000 3.096 718 V HA 0.214 4.334 4.120 -0.000 0.000 0.319 718 V C 0.706 176.860 176.094 0.099 0.000 1.082 718 V CA -0.410 61.930 62.300 0.066 0.000 1.022 718 V CB 2.212 34.017 31.823 -0.030 0.000 1.103 718 V HN 0.732 nan 8.190 nan 0.000 0.455 719 K N 0.829 121.261 120.400 0.054 0.000 2.334 719 K HA 0.245 4.564 4.320 -0.000 0.000 0.195 719 K C 0.330 176.983 176.600 0.088 0.000 1.045 719 K CA 0.668 56.997 56.287 0.069 0.000 1.004 719 K CB 0.443 32.970 32.500 0.044 0.000 0.837 719 K HN 0.845 nan 8.250 nan 0.000 0.510 720 S N -1.927 113.825 115.700 0.086 0.000 2.615 720 S HA 0.310 4.780 4.470 -0.000 0.000 0.269 720 S C 0.020 174.702 174.600 0.137 0.000 1.161 720 S CA -0.895 57.373 58.200 0.114 0.000 0.817 720 S CB 0.679 63.936 63.200 0.094 0.000 1.131 720 S HN -0.049 nan 8.310 nan 0.000 0.467 721 N N 1.890 120.709 118.700 0.198 0.000 2.036 721 N HA -0.138 4.601 4.740 -0.000 0.000 0.195 721 N C 1.740 177.326 175.510 0.127 0.000 1.037 721 N CA 2.122 55.340 53.050 0.279 0.000 0.855 721 N CB -0.588 38.061 38.487 0.269 0.000 1.033 721 N HN 0.840 nan 8.380 nan 0.000 0.423 722 E N 0.960 121.211 120.200 0.085 0.000 2.110 722 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 722 E C 1.628 178.199 176.600 -0.049 0.000 0.988 722 E CA 0.890 57.311 56.400 0.036 0.000 0.804 722 E CB -0.508 29.222 29.700 0.050 0.000 0.745 722 E HN 0.528 nan 8.360 nan 0.000 0.458 723 E N 1.080 121.233 120.200 -0.077 0.000 2.110 723 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 723 E C 2.158 178.568 176.600 -0.317 0.000 0.988 723 E CA 1.133 57.444 56.400 -0.147 0.000 0.804 723 E CB -0.272 29.364 29.700 -0.107 0.000 0.745 723 E HN 0.377 nan 8.360 nan 0.000 0.458 724 G N 1.249 109.718 108.800 -0.552 0.000 2.421 724 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 724 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 724 G C 1.591 176.110 174.900 -0.636 0.000 1.171 724 G CA 0.792 45.149 45.100 -1.239 0.000 0.775 724 G HN 0.209 nan 8.290 nan 0.000 0.543 725 I N 0.201 120.605 120.570 -0.277 0.000 2.127 725 I HA -0.231 3.938 4.170 -0.000 0.000 0.241 725 I C 3.073 179.166 176.117 -0.040 0.000 1.075 725 I CA 1.204 62.492 61.300 -0.019 0.000 1.334 725 I CB -0.217 37.824 38.000 0.069 0.000 1.040 725 I HN 0.144 nan 8.210 nan 0.000 0.405 726 Q N 0.196 119.949 119.800 -0.077 0.000 2.135 726 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 726 Q C 2.311 178.255 176.000 -0.093 0.000 0.981 726 Q CA 1.273 57.035 55.803 -0.069 0.000 0.856 726 Q CB -0.352 28.343 28.738 -0.071 0.000 0.902 726 Q HN 0.378 nan 8.270 nan 0.000 0.425 727 R N 0.401 120.796 120.500 -0.175 0.000 2.235 727 R HA -0.022 4.318 4.340 -0.000 0.000 0.213 727 R C 1.983 178.226 176.300 -0.095 0.000 1.059 727 R CA 0.344 56.300 56.100 -0.240 0.000 0.997 727 R CB -0.048 29.946 30.300 -0.510 0.000 0.884 727 R HN 0.118 nan 8.270 nan 0.000 0.462 728 V N 0.769 120.709 119.914 0.043 0.000 2.346 728 V HA -0.162 3.958 4.120 -0.000 0.000 0.244 728 V C 2.335 178.475 176.094 0.078 0.000 1.037 728 V CA 1.135 63.552 62.300 0.195 0.000 1.029 728 V CB -0.300 31.678 31.823 0.258 0.000 0.663 728 V HN 0.194 nan 8.190 nan 0.000 0.454 729 L N 0.661 121.901 121.223 0.027 0.000 2.131 729 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 729 L C 2.609 179.474 176.870 -0.009 0.000 1.092 729 L CA 2.077 56.916 54.840 -0.002 0.000 0.759 729 L CB -0.867 41.188 42.059 -0.007 0.000 0.903 729 L HN 0.598 nan 8.230 nan 0.000 0.435 730 T N -5.522 109.024 114.554 -0.013 0.000 3.039 730 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 730 T C 1.093 175.792 174.700 -0.002 0.000 1.052 730 T CA 0.122 62.212 62.100 -0.017 0.000 1.125 730 T CB 0.194 69.042 68.868 -0.034 0.000 0.908 730 T HN 0.115 nan 8.240 nan 0.000 0.473 731 S N 1.309 117.018 115.700 0.016 0.000 2.713 731 S HA 0.520 4.989 4.470 -0.000 0.000 0.296 731 S C -0.747 173.923 174.600 0.117 0.000 1.114 731 S CA -0.660 57.574 58.200 0.056 0.000 0.997 731 S CB 0.992 64.223 63.200 0.051 0.000 1.249 731 S HN 0.433 nan 8.310 nan 0.000 0.534 732 D N 0.558 121.061 120.400 0.173 0.000 2.505 732 D HA 0.361 5.001 4.640 -0.000 0.000 0.242 732 D C -1.719 174.807 176.300 0.378 0.000 1.136 732 D CA -0.200 53.944 54.000 0.240 0.000 0.954 732 D CB -0.227 40.687 40.800 0.190 0.000 1.002 732 D HN 0.385 nan 8.370 nan 0.000 0.512 733 Y N 1.568 122.038 120.300 0.284 0.000 2.421 733 Y HA 0.593 5.143 4.550 -0.000 0.000 0.339 733 Y C -1.275 174.859 175.900 0.390 0.000 0.996 733 Y CA -1.118 57.141 58.100 0.265 0.000 1.046 733 Y CB 1.727 40.285 38.460 0.163 0.000 1.226 733 Y HN 0.276 nan 8.280 nan 0.000 0.445 734 A N 6.063 128.806 122.820 -0.128 0.000 2.260 734 A HA 0.536 4.855 4.320 -0.000 0.000 0.308 734 A C -1.778 175.681 177.584 -0.208 0.000 1.254 734 A CA -0.369 51.626 52.037 -0.071 0.000 0.874 734 A CB -0.027 18.816 19.000 -0.263 0.000 1.153 734 A HN 0.595 nan 8.150 nan 0.000 0.527 735 F N 3.286 123.216 119.950 -0.033 0.000 2.404 735 F HA 0.526 5.053 4.527 -0.000 0.000 0.354 735 F C -0.478 175.358 175.800 0.061 0.000 1.122 735 F CA -1.443 56.610 58.000 0.088 0.000 1.080 735 F CB 1.108 40.291 39.000 0.305 0.000 1.131 735 F HN 0.416 nan 8.300 nan 0.000 0.471 736 L N 8.281 129.318 121.223 -0.310 0.000 2.334 736 L HA 0.323 4.663 4.340 -0.000 0.000 0.286 736 L C -0.006 176.502 176.870 -0.604 0.000 1.108 736 L CA 0.069 54.715 54.840 -0.324 0.000 0.875 736 L CB -0.263 41.703 42.059 -0.154 0.000 1.246 736 L HN 0.656 nan 8.230 nan 0.000 0.439 737 M N -0.299 119.013 119.600 -0.479 0.000 2.691 737 M HA 0.595 5.074 4.480 -0.000 0.000 0.293 737 M C -0.758 175.458 176.300 -0.140 0.000 1.259 737 M CA -0.953 54.108 55.300 -0.398 0.000 0.827 737 M CB 1.581 33.941 32.600 -0.401 0.000 1.753 737 M HN 0.081 nan 8.290 nan 0.000 0.465 738 E N 1.542 121.708 120.200 -0.057 0.000 2.366 738 E HA 0.067 4.417 4.350 -0.000 0.000 0.266 738 E C 0.853 177.475 176.600 0.037 0.000 1.015 738 E CA 0.149 56.536 56.400 -0.021 0.000 0.906 738 E CB 0.990 30.716 29.700 0.043 0.000 0.979 738 E HN 0.835 nan 8.360 nan 0.000 0.443 739 S N 2.249 117.937 115.700 -0.019 0.000 2.381 739 S HA -0.344 4.126 4.470 -0.000 0.000 0.230 739 S C 2.065 176.726 174.600 0.102 0.000 1.052 739 S CA 2.087 60.297 58.200 0.016 0.000 1.068 739 S CB -0.666 62.505 63.200 -0.049 0.000 0.918 739 S HN 0.687 nan 8.310 nan 0.000 0.448 740 T N 1.254 115.869 114.554 0.103 0.000 2.665 740 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 740 T C 1.816 176.832 174.700 0.527 0.000 1.035 740 T CA 2.462 64.701 62.100 0.233 0.000 1.151 740 T CB -1.255 67.747 68.868 0.224 0.000 0.862 740 T HN 0.658 nan 8.240 nan 0.000 0.438 741 T N 1.539 116.372 114.554 0.464 0.000 2.985 741 T HA 0.217 4.567 4.350 -0.000 0.000 0.266 741 T C 1.900 176.836 174.700 0.394 0.000 1.076 741 T CA 0.803 63.181 62.100 0.463 0.000 1.135 741 T CB -0.179 68.926 68.868 0.396 0.000 0.890 741 T HN 0.398 nan 8.240 nan 0.000 0.480 742 I N 1.258 122.003 120.570 0.291 0.000 2.142 742 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 742 I C 2.771 179.038 176.117 0.250 0.000 1.078 742 I CA 1.389 62.829 61.300 0.232 0.000 1.343 742 I CB -0.423 37.670 38.000 0.155 0.000 1.046 742 I HN 0.304 nan 8.210 nan 0.000 0.405 743 E N 0.751 121.123 120.200 0.286 0.000 2.171 743 E HA -0.288 4.062 4.350 -0.000 0.000 0.197 743 E C 2.119 178.980 176.600 0.436 0.000 0.997 743 E CA 1.503 58.089 56.400 0.310 0.000 0.810 743 E CB -0.080 29.788 29.700 0.280 0.000 0.738 743 E HN 0.438 nan 8.360 nan 0.000 0.467 744 F N 0.416 120.572 119.950 0.344 0.000 2.098 744 F HA -0.139 4.388 4.527 -0.001 0.000 0.294 744 F C 2.020 177.844 175.800 0.039 0.000 1.107 744 F CA 1.215 59.258 58.000 0.072 0.000 1.234 744 F CB -0.340 38.470 39.000 -0.317 0.000 1.002 744 F HN -0.143 nan 8.300 nan 0.000 0.472 745 V N -0.599 119.313 119.914 -0.004 0.000 2.515 745 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 745 V C 2.292 178.339 176.094 -0.078 0.000 1.058 745 V CA 2.086 64.322 62.300 -0.107 0.000 1.064 745 V CB -1.388 30.490 31.823 0.092 0.000 0.675 745 V HN 0.396 nan 8.190 nan 0.000 0.461 746 T N -0.166 114.395 114.554 0.012 0.000 2.746 746 T HA -0.229 4.120 4.350 -0.000 0.000 0.267 746 T C 1.713 176.403 174.700 -0.016 0.000 1.039 746 T CA 1.502 63.616 62.100 0.023 0.000 1.142 746 T CB -0.254 68.657 68.868 0.071 0.000 0.866 746 T HN 0.552 nan 8.240 nan 0.000 0.444 747 Q N -0.302 119.475 119.800 -0.038 0.000 2.373 747 Q HA 0.205 4.544 4.340 -0.000 0.000 0.206 747 Q C 1.893 177.817 176.000 -0.126 0.000 0.942 747 Q CA 0.306 56.079 55.803 -0.050 0.000 0.953 747 Q CB 0.281 29.019 28.738 -0.000 0.000 1.022 747 Q HN 0.260 nan 8.270 nan 0.000 0.502 748 R N -0.499 119.890 120.500 -0.185 0.000 2.507 748 R HA 0.109 4.449 4.340 -0.000 0.000 0.230 748 R C -0.226 175.999 176.300 -0.125 0.000 0.897 748 R CA 0.041 56.016 56.100 -0.208 0.000 1.006 748 R CB 0.862 30.920 30.300 -0.403 0.000 1.341 748 R HN -0.022 nan 8.270 nan 0.000 0.604 749 N N -0.194 118.451 118.700 -0.092 0.000 2.410 749 N HA 0.106 4.846 4.740 -0.000 0.000 0.287 749 N C -0.623 174.870 175.510 -0.028 0.000 1.044 749 N CA -0.407 52.613 53.050 -0.048 0.000 0.881 749 N CB 1.819 40.286 38.487 -0.034 0.000 1.405 749 N HN 0.061 nan 8.380 nan 0.000 0.490 750 c N 2.190 120.777 118.600 -0.022 0.000 2.693 750 c HA 0.194 4.764 4.570 -0.000 0.000 0.286 750 c C 1.398 175.483 174.090 -0.008 0.000 1.277 750 c CA -0.444 55.878 56.329 -0.013 0.000 1.705 750 c CB -1.720 40.782 42.510 -0.012 0.000 1.879 750 c HN 0.726 nan 8.230 nan 0.000 0.607 751 N N 0.330 119.023 118.700 -0.011 0.000 2.214 751 N HA 0.155 4.895 4.740 -0.000 0.000 0.214 751 N C -0.301 175.200 175.510 -0.015 0.000 1.132 751 N CA 0.108 53.148 53.050 -0.016 0.000 0.856 751 N CB -0.106 38.365 38.487 -0.025 0.000 1.020 751 N HN 0.389 nan 8.380 nan 0.000 0.509 752 L N 0.686 121.912 121.223 0.006 0.000 2.317 752 L HA 0.534 4.873 4.340 -0.000 0.000 0.281 752 L C -0.281 176.618 176.870 0.049 0.000 1.024 752 L CA -0.403 54.456 54.840 0.032 0.000 0.810 752 L CB 1.844 43.935 42.059 0.053 0.000 1.240 752 L HN -0.021 nan 8.230 nan 0.000 0.427 753 T N 0.352 114.951 114.554 0.074 0.000 2.906 753 T HA 0.318 4.667 4.350 -0.000 0.000 0.295 753 T C -0.825 173.943 174.700 0.113 0.000 1.075 753 T CA -0.765 61.386 62.100 0.084 0.000 1.005 753 T CB 2.076 70.990 68.868 0.076 0.000 1.136 753 T HN 0.477 nan 8.240 nan 0.000 0.498 754 Q N 1.270 121.126 119.800 0.093 0.000 2.261 754 Q HA 0.426 4.766 4.340 -0.000 0.000 0.252 754 Q C -1.027 175.017 176.000 0.073 0.000 0.915 754 Q CA -0.607 55.247 55.803 0.085 0.000 0.915 754 Q CB 0.511 29.288 28.738 0.066 0.000 1.204 754 Q HN 0.479 nan 8.270 nan 0.000 0.421 755 I N 4.122 124.730 120.570 0.064 0.000 2.339 755 I HA 0.427 4.596 4.170 -0.000 0.000 0.290 755 I C 0.767 176.889 176.117 0.008 0.000 0.994 755 I CA 0.475 61.797 61.300 0.038 0.000 1.191 755 I CB 0.274 38.284 38.000 0.017 0.000 1.343 755 I HN 0.958 nan 8.210 nan 0.000 0.458 756 G N 4.906 113.710 108.800 0.006 0.000 2.741 756 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.222 756 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.222 756 G C 0.107 175.005 174.900 -0.003 0.000 1.364 756 G CA -0.341 44.758 45.100 -0.002 0.000 0.866 756 G HN 0.946 nan 8.290 nan 0.000 0.555 757 G N -1.232 107.563 108.800 -0.009 0.000 2.630 757 G HA2 0.765 4.725 3.960 -0.000 0.000 0.223 757 G HA3 0.765 4.725 3.960 -0.000 0.000 0.223 757 G C 0.116 174.993 174.900 -0.039 0.000 1.434 757 G CA -0.093 44.994 45.100 -0.021 0.000 1.057 757 G HN 1.590 nan 8.290 nan 0.000 0.570 758 L N -0.697 120.488 121.223 -0.064 0.000 2.292 758 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 758 L C 1.041 177.829 176.870 -0.136 0.000 1.065 758 L CA -0.353 54.420 54.840 -0.113 0.000 0.806 758 L CB 1.084 43.057 42.059 -0.143 0.000 1.175 758 L HN 0.396 nan 8.230 nan 0.000 0.431 759 I N 0.753 121.200 120.570 -0.205 0.000 2.233 759 I HA -0.107 4.062 4.170 -0.000 0.000 0.243 759 I C 0.955 176.799 176.117 -0.455 0.000 1.093 759 I CA 1.351 62.481 61.300 -0.282 0.000 1.380 759 I CB -0.031 37.755 38.000 -0.356 0.000 1.067 759 I HN 0.999 nan 8.210 nan 0.000 0.413 760 D N -1.029 118.997 120.400 -0.624 0.000 2.689 760 D HA 0.217 4.857 4.640 -0.000 0.000 0.255 760 D C -0.563 175.498 176.300 -0.398 0.000 1.113 760 D CA -0.505 53.125 54.000 -0.618 0.000 1.115 760 D CB 1.498 41.590 40.800 -1.180 0.000 1.334 760 D HN -0.118 nan 8.370 nan 0.000 0.621 761 S N -0.899 114.602 115.700 -0.331 0.000 2.552 761 S HA 0.606 5.076 4.470 -0.000 0.000 0.314 761 S C -0.681 173.758 174.600 -0.269 0.000 1.099 761 S CA -0.585 57.462 58.200 -0.255 0.000 1.070 761 S CB 0.645 63.740 63.200 -0.175 0.000 0.998 761 S HN 0.519 nan 8.310 nan 0.000 0.474 762 K N 2.403 122.629 120.400 -0.291 0.000 2.318 762 K HA 0.863 5.183 4.320 -0.000 0.000 0.265 762 K C -0.851 175.540 176.600 -0.349 0.000 1.055 762 K CA -0.522 55.577 56.287 -0.313 0.000 0.896 762 K CB 1.983 34.270 32.500 -0.355 0.000 1.479 762 K HN 0.882 nan 8.250 nan 0.000 0.449 763 G N 0.469 109.024 108.800 -0.408 0.000 2.633 763 G HA2 0.332 4.291 3.960 -0.000 0.000 0.299 763 G HA3 0.332 4.291 3.960 -0.000 0.000 0.299 763 G C -2.099 172.504 174.900 -0.495 0.000 1.501 763 G CA -0.715 44.092 45.100 -0.489 0.000 0.887 763 G HN 0.238 nan 8.290 nan 0.000 0.561 764 Y N 0.400 120.398 120.300 -0.503 0.000 2.359 764 Y HA 0.624 5.174 4.550 -0.000 0.000 0.330 764 Y C 1.090 176.474 175.900 -0.860 0.000 1.143 764 Y CA -0.180 57.524 58.100 -0.660 0.000 1.318 764 Y CB 1.755 39.736 38.460 -0.798 0.000 1.234 764 Y HN 0.756 nan 8.280 nan 0.000 0.522 765 G N 0.759 109.401 108.800 -0.262 0.000 2.660 765 G HA2 0.496 4.455 3.960 -0.000 0.000 0.294 765 G HA3 0.496 4.455 3.960 -0.000 0.000 0.294 765 G C -1.701 173.501 174.900 0.504 0.000 1.369 765 G CA -0.955 44.187 45.100 0.071 0.000 0.912 765 G HN 0.432 nan 8.290 nan 0.000 0.479 766 V N 1.064 121.309 119.914 0.552 0.000 2.485 766 V HA 0.405 4.524 4.120 -0.000 0.000 0.287 766 V C 1.394 177.661 176.094 0.288 0.000 1.022 766 V CA 0.492 63.003 62.300 0.351 0.000 1.067 766 V CB 0.573 32.500 31.823 0.173 0.000 0.967 766 V HN 0.905 nan 8.190 nan 0.000 0.479 767 G N 3.414 112.314 108.800 0.167 0.000 2.476 767 G HA2 0.528 4.488 3.960 -0.000 0.000 0.269 767 G HA3 0.528 4.488 3.960 -0.000 0.000 0.269 767 G C -0.295 174.492 174.900 -0.187 0.000 1.195 767 G CA -0.119 44.889 45.100 -0.153 0.000 0.843 767 G HN 0.711 nan 8.290 nan 0.000 0.545 768 T N 1.476 115.853 114.554 -0.295 0.000 2.942 768 T HA 0.530 4.880 4.350 -0.000 0.000 0.327 768 T C -2.885 171.678 174.700 -0.229 0.000 1.360 768 T CA -0.772 61.217 62.100 -0.185 0.000 1.055 768 T CB 2.108 70.927 68.868 -0.082 0.000 1.261 768 T HN 0.223 nan 8.240 nan 0.000 0.485 769 P HA 0.166 nan 4.420 nan 0.000 0.264 769 P C -0.236 176.964 177.300 -0.167 0.000 1.193 769 P CA -0.336 62.633 63.100 -0.219 0.000 0.763 769 P CB 0.166 31.752 31.700 -0.190 0.000 0.810 770 M N 4.076 123.556 119.600 -0.200 0.000 2.554 770 M HA 0.026 4.505 4.480 -0.000 0.000 0.472 770 M C 1.120 177.374 176.300 -0.077 0.000 1.632 770 M CA 1.726 56.940 55.300 -0.143 0.000 0.957 770 M CB -1.767 30.748 32.600 -0.143 0.000 2.034 770 M HN 0.723 nan 8.290 nan 0.000 0.511 771 G N 2.773 111.532 108.800 -0.068 0.000 2.131 771 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.223 771 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.223 771 G C 0.208 175.075 174.900 -0.055 0.000 0.990 771 G CA 0.236 45.306 45.100 -0.050 0.000 0.671 771 G HN 1.000 nan 8.290 nan 0.000 0.521 772 S N 1.057 116.725 115.700 -0.055 0.000 2.549 772 S HA 0.412 4.882 4.470 -0.000 0.000 0.286 772 S C 0.428 174.944 174.600 -0.138 0.000 1.314 772 S CA -0.157 58.000 58.200 -0.073 0.000 1.062 772 S CB 1.007 64.212 63.200 0.010 0.000 0.865 772 S HN 0.245 nan 8.310 nan 0.000 0.498 773 P HA -0.104 nan 4.420 nan 0.000 0.218 773 P C 0.607 177.751 177.300 -0.260 0.000 1.149 773 P CA 1.317 64.224 63.100 -0.321 0.000 0.817 773 P CB -0.101 31.305 31.700 -0.491 0.000 0.785 774 Y N 1.614 121.883 120.300 -0.051 0.000 2.224 774 Y HA -0.173 4.376 4.550 -0.001 0.000 0.289 774 Y C 2.873 178.744 175.900 -0.049 0.000 1.146 774 Y CA 1.364 59.423 58.100 -0.068 0.000 1.182 774 Y CB -1.491 36.895 38.460 -0.124 0.000 0.983 774 Y HN -0.009 nan 8.280 nan 0.000 0.524 775 R N 0.813 121.366 120.500 0.089 0.000 2.091 775 R HA -0.163 4.176 4.340 -0.000 0.000 0.238 775 R C 1.394 177.730 176.300 0.060 0.000 1.136 775 R CA 2.311 58.449 56.100 0.063 0.000 0.959 775 R CB -1.019 29.301 30.300 0.033 0.000 0.856 775 R HN 0.238 nan 8.270 nan 0.000 0.437 776 D N 0.635 121.060 120.400 0.042 0.000 2.097 776 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 776 D C 1.700 178.031 176.300 0.051 0.000 0.984 776 D CA 1.329 55.352 54.000 0.039 0.000 0.826 776 D CB -0.187 40.625 40.800 0.020 0.000 0.973 776 D HN 0.327 nan 8.370 nan 0.000 0.460 777 K N 0.492 120.927 120.400 0.058 0.000 2.113 777 K HA -0.099 4.220 4.320 -0.000 0.000 0.208 777 K C 2.242 178.894 176.600 0.085 0.000 1.047 777 K CA 0.720 57.052 56.287 0.075 0.000 0.928 777 K CB -0.042 32.518 32.500 0.100 0.000 0.716 777 K HN 0.146 nan 8.250 nan 0.000 0.446 778 I N -0.138 120.483 120.570 0.085 0.000 2.286 778 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 778 I C 2.137 178.306 176.117 0.086 0.000 1.104 778 I CA 1.082 62.430 61.300 0.080 0.000 1.397 778 I CB -0.320 37.715 38.000 0.058 0.000 1.072 778 I HN 0.177 nan 8.210 nan 0.000 0.417 779 T N 1.339 115.943 114.554 0.084 0.000 2.684 779 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 779 T C 1.923 176.667 174.700 0.074 0.000 1.036 779 T CA 1.522 63.673 62.100 0.086 0.000 1.148 779 T CB -0.259 68.653 68.868 0.073 0.000 0.863 779 T HN 0.206 nan 8.240 nan 0.000 0.436 780 I N 1.201 121.808 120.570 0.062 0.000 2.151 780 I HA -0.247 3.922 4.170 -0.000 0.000 0.243 780 I C 2.842 178.993 176.117 0.057 0.000 1.080 780 I CA 1.354 62.686 61.300 0.054 0.000 1.339 780 I CB -0.460 37.569 38.000 0.047 0.000 1.039 780 I HN 0.202 nan 8.210 nan 0.000 0.409 781 A N 0.707 123.566 122.820 0.065 0.000 1.933 781 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 781 A C 2.295 179.918 177.584 0.065 0.000 1.175 781 A CA 1.380 53.455 52.037 0.064 0.000 0.628 781 A CB -0.745 18.300 19.000 0.075 0.000 0.814 781 A HN 0.399 nan 8.150 nan 0.000 0.444 782 I N -0.569 120.051 120.570 0.082 0.000 2.252 782 I HA -0.238 3.931 4.170 -0.000 0.000 0.245 782 I C 2.379 178.556 176.117 0.100 0.000 1.102 782 I CA 1.001 62.365 61.300 0.107 0.000 1.385 782 I CB -0.260 37.835 38.000 0.159 0.000 1.064 782 I HN 0.295 nan 8.210 nan 0.000 0.414 783 L N 0.098 121.369 121.223 0.081 0.000 2.056 783 L HA -0.246 4.093 4.340 -0.000 0.000 0.207 783 L C 2.702 179.604 176.870 0.054 0.000 1.078 783 L CA 1.355 56.233 54.840 0.064 0.000 0.749 783 L CB -0.579 41.510 42.059 0.050 0.000 0.901 783 L HN 0.358 nan 8.230 nan 0.000 0.433 784 Q N 0.593 120.423 119.800 0.050 0.000 1.985 784 Q HA -0.263 4.077 4.340 -0.000 0.000 0.207 784 Q C 2.395 178.421 176.000 0.044 0.000 0.996 784 Q CA 1.957 57.785 55.803 0.041 0.000 0.851 784 Q CB -0.273 28.488 28.738 0.038 0.000 0.921 784 Q HN 0.472 nan 8.270 nan 0.000 0.418 785 L N 0.718 121.970 121.223 0.048 0.000 2.137 785 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 785 L C 2.930 179.839 176.870 0.065 0.000 1.085 785 L CA 1.366 56.235 54.840 0.049 0.000 0.760 785 L CB -0.576 41.510 42.059 0.044 0.000 0.893 785 L HN 0.452 nan 8.230 nan 0.000 0.434 786 Q N 0.584 120.429 119.800 0.075 0.000 1.965 786 Q HA -0.228 4.111 4.340 -0.000 0.000 0.200 786 Q C 2.041 178.077 176.000 0.058 0.000 0.981 786 Q CA 2.271 58.123 55.803 0.081 0.000 0.834 786 Q CB -0.142 28.643 28.738 0.078 0.000 0.900 786 Q HN 0.747 nan 8.270 nan 0.000 0.426 787 E N -0.238 119.987 120.200 0.042 0.000 2.265 787 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 787 E C 1.595 178.211 176.600 0.027 0.000 0.996 787 E CA 1.217 57.633 56.400 0.027 0.000 0.832 787 E CB -0.220 29.493 29.700 0.021 0.000 0.756 787 E HN 0.358 nan 8.360 nan 0.000 0.491 788 E N 0.309 120.530 120.200 0.035 0.000 2.358 788 E HA -0.032 4.317 4.350 -0.000 0.000 0.195 788 E C 1.128 177.754 176.600 0.044 0.000 1.010 788 E CA 0.808 57.229 56.400 0.034 0.000 0.856 788 E CB -0.094 29.627 29.700 0.034 0.000 0.795 788 E HN 0.476 nan 8.360 nan 0.000 0.504 789 G N 0.792 109.627 108.800 0.060 0.000 2.195 789 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 789 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 789 G C 1.110 176.082 174.900 0.120 0.000 0.984 789 G CA 0.433 45.588 45.100 0.091 0.000 0.633 789 G HN 0.108 nan 8.290 nan 0.000 0.525 790 K N 0.436 120.888 120.400 0.087 0.000 2.009 790 K HA 0.061 4.380 4.320 -0.000 0.000 0.210 790 K C 2.675 179.333 176.600 0.097 0.000 1.049 790 K CA 1.734 58.064 56.287 0.072 0.000 0.929 790 K CB -0.617 31.908 32.500 0.041 0.000 0.714 790 K HN 0.541 nan 8.250 nan 0.000 0.440 791 L N -0.151 121.149 121.223 0.127 0.000 2.131 791 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 791 L C 2.692 179.714 176.870 0.253 0.000 1.092 791 L CA 1.183 56.139 54.840 0.193 0.000 0.759 791 L CB -0.647 41.553 42.059 0.236 0.000 0.903 791 L HN 0.397 nan 8.230 nan 0.000 0.435 792 H N 0.264 119.402 119.070 0.115 0.000 2.357 792 H HA -0.132 4.424 4.556 -0.000 0.000 0.301 792 H C 2.363 177.755 175.328 0.106 0.000 1.082 792 H CA 1.366 57.469 56.048 0.092 0.000 1.342 792 H CB 0.295 30.089 29.762 0.053 0.000 1.389 792 H HN 0.195 nan 8.280 nan 0.000 0.511 793 M N 0.182 119.803 119.600 0.035 0.000 2.067 793 M HA -0.185 4.294 4.480 -0.000 0.000 0.260 793 M C 2.578 178.896 176.300 0.030 0.000 1.069 793 M CA 1.295 56.582 55.300 -0.021 0.000 1.117 793 M CB -0.875 31.742 32.600 0.028 0.000 1.334 793 M HN 0.332 nan 8.290 nan 0.000 0.407 794 M N -0.302 119.369 119.600 0.118 0.000 2.149 794 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 794 M C 2.234 178.867 176.300 0.555 0.000 1.064 794 M CA 1.513 56.967 55.300 0.257 0.000 1.102 794 M CB -0.442 32.208 32.600 0.084 0.000 1.369 794 M HN 0.100 nan 8.290 nan 0.000 0.408 795 K N 0.411 121.084 120.400 0.454 0.000 2.026 795 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 795 K C 1.835 178.594 176.600 0.265 0.000 1.048 795 K CA 1.693 58.155 56.287 0.292 0.000 0.929 795 K CB -0.130 32.343 32.500 -0.045 0.000 0.713 795 K HN 0.210 nan 8.250 nan 0.000 0.439 796 E N 0.863 121.097 120.200 0.057 0.000 2.150 796 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 796 E C 1.885 178.547 176.600 0.103 0.000 0.985 796 E CA 1.161 57.581 56.400 0.033 0.000 0.814 796 E CB 0.047 29.666 29.700 -0.136 0.000 0.752 796 E HN 0.209 nan 8.360 nan 0.000 0.466 797 K N -0.965 119.475 120.400 0.067 0.000 2.026 797 K HA -0.147 4.172 4.320 -0.000 0.000 0.208 797 K C 1.296 177.789 176.600 -0.178 0.000 1.048 797 K CA 1.558 57.758 56.287 -0.146 0.000 0.929 797 K CB -0.195 32.105 32.500 -0.335 0.000 0.713 797 K HN 0.214 nan 8.250 nan 0.000 0.439 798 W N -1.345 120.138 121.300 0.306 0.000 3.077 798 W HA 0.101 4.761 4.660 -0.001 0.000 0.266 798 W C 1.570 178.198 176.519 0.181 0.000 1.300 798 W CA -0.746 56.723 57.345 0.206 0.000 1.586 798 W CB 0.258 29.822 29.460 0.173 0.000 1.103 798 W HN 0.176 nan 8.180 nan 0.000 0.652 799 W N -0.214 121.275 121.300 0.316 0.000 2.915 799 W HA 0.190 4.850 4.660 -0.000 0.000 0.276 799 W C 0.680 177.317 176.519 0.197 0.000 1.215 799 W CA -0.252 57.294 57.345 0.335 0.000 1.514 799 W CB 0.146 29.743 29.460 0.228 0.000 1.017 799 W HN -0.549 nan 8.180 nan 0.000 0.598 800 R N 1.748 122.436 120.500 0.313 0.000 2.402 800 R HA 0.150 4.489 4.340 -0.000 0.000 0.331 800 R C 0.436 176.794 176.300 0.097 0.000 1.040 800 R CA 0.056 56.254 56.100 0.164 0.000 0.980 800 R CB -0.208 30.146 30.300 0.091 0.000 0.967 800 R HN -0.071 nan 8.270 nan 0.000 0.440 801 G N 1.628 110.464 108.800 0.061 0.000 2.511 801 G HA2 0.081 4.041 3.960 -0.000 0.000 0.316 801 G HA3 0.081 4.041 3.960 -0.000 0.000 0.316 801 G C 0.607 175.507 174.900 -0.000 0.000 1.210 801 G CA -0.777 44.317 45.100 -0.010 0.000 0.969 801 G HN 0.514 nan 8.290 nan 0.000 0.492 802 N N -0.144 118.546 118.700 -0.016 0.000 2.493 802 N HA 0.106 4.846 4.740 -0.000 0.000 0.191 802 N C 1.274 176.784 175.510 -0.001 0.000 1.041 802 N CA 1.321 54.366 53.050 -0.009 0.000 0.904 802 N CB -0.252 38.225 38.487 -0.016 0.000 0.948 802 N HN 1.283 nan 8.380 nan 0.000 0.446 803 G N -1.764 107.038 108.800 0.003 0.000 2.710 803 G HA2 0.009 3.969 3.960 -0.000 0.000 0.668 803 G HA3 0.009 3.969 3.960 -0.000 0.000 0.668 803 G C -0.685 174.218 174.900 0.005 0.000 1.320 803 G CA -0.609 44.497 45.100 0.011 0.000 0.860 803 G HN 0.521 nan 8.290 nan 0.000 0.538 804 c N 0.000 118.606 118.600 0.010 0.000 2.653 804 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 804 c CA 0.000 56.333 56.329 0.007 0.000 1.963 804 c CB 0.000 42.512 42.510 0.003 0.000 2.134 804 c HN 0.000 nan 8.230 nan 0.000 0.568