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_C DATA FIRST_RESID 423 DATA SEQUENCE NITDSLSNRS LIVTTILEEP YVLFKKSDKP LYGNDRFEGY CIDLLRELST DATA SEQUENCE ILGFTYEIRL VEDGKYGAQD DVNGQWNGMV RELIDHKADL AVAPLAITYV DATA SEQUENCE REKVIDFSKP FMTLGISILY RKPXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXDSAD DATA SEQUENCE DLAKQTKIEY GAVEDGATMT FFKKSKISTY DKMWAFMSSR RQSVLVKSNE DATA SEQUENCE EGIQRVLTSD YAFLMESTTI EFVTQRNCNL TQIGGLIDSK GYGVGTPMGS DATA SEQUENCE PYRDKITIAI LQLQEEGKLH MMKEKWWRGN 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 0.000 175.525 175.510 0.025 0.000 1.280 423 N CA 0.000 53.062 53.050 0.020 0.000 0.885 423 N CB 0.000 38.499 38.487 0.021 0.000 1.341 424 I N -4.186 116.403 120.570 0.032 0.000 4.327 424 I HA 0.432 4.598 4.170 -0.007 0.000 0.331 424 I C -0.488 175.660 176.117 0.052 0.000 1.348 424 I CA -0.189 61.136 61.300 0.042 0.000 1.152 424 I CB 0.522 38.551 38.000 0.048 0.000 1.151 424 I HN 0.366 nan 8.210 nan 0.000 0.410 425 T N 2.839 117.418 114.554 0.042 0.000 2.829 425 T HA 0.056 4.402 4.350 -0.007 0.000 0.293 425 T C 0.172 174.900 174.700 0.046 0.000 0.970 425 T CA 0.412 62.537 62.100 0.042 0.000 1.168 425 T CB 0.209 69.095 68.868 0.030 0.000 0.911 425 T HN 0.399 nan 8.240 nan 0.000 0.535 426 D N 1.176 121.610 120.400 0.057 0.000 3.079 426 D HA -0.207 4.429 4.640 -0.007 0.000 0.214 426 D C 1.489 177.838 176.300 0.080 0.000 1.145 426 D CA 1.481 55.520 54.000 0.065 0.000 0.958 426 D CB -1.615 39.213 40.800 0.046 0.000 1.117 426 D HN 0.738 nan 8.370 nan 0.000 0.416 427 S N -0.601 115.149 115.700 0.083 0.000 2.537 427 S HA -0.065 4.401 4.470 -0.007 0.000 0.240 427 S C 1.263 175.920 174.600 0.096 0.000 0.981 427 S CA 0.533 58.777 58.200 0.073 0.000 0.948 427 S CB -0.093 63.142 63.200 0.059 0.000 0.759 427 S HN 0.507 nan 8.310 nan 0.000 0.531 428 L N 0.955 122.270 121.223 0.153 0.000 3.255 428 L HA 0.399 4.735 4.340 -0.007 0.000 0.293 428 L C 1.290 178.289 176.870 0.216 0.000 1.302 428 L CA -0.337 54.627 54.840 0.207 0.000 0.977 428 L CB 0.356 42.600 42.059 0.309 0.000 1.390 428 L HN 0.078 nan 8.230 nan 0.000 0.588 429 S N 0.402 116.188 115.700 0.144 0.000 2.353 429 S HA -0.168 4.298 4.470 -0.007 0.000 0.222 429 S C 1.776 176.448 174.600 0.120 0.000 1.035 429 S CA 1.537 59.808 58.200 0.119 0.000 1.025 429 S CB -0.162 63.085 63.200 0.077 0.000 0.902 429 S HN 0.566 nan 8.310 nan 0.000 0.440 430 N N 1.078 119.839 118.700 0.103 0.000 2.133 430 N HA -0.105 4.631 4.740 -0.007 0.000 0.193 430 N C 0.587 176.166 175.510 0.115 0.000 1.012 430 N CA 1.154 54.258 53.050 0.091 0.000 0.871 430 N CB -0.274 38.258 38.487 0.074 0.000 1.011 430 N HN 0.261 nan 8.380 nan 0.000 0.435 431 R N -0.132 120.466 120.500 0.163 0.000 2.459 431 R HA 0.271 4.607 4.340 -0.007 0.000 0.281 431 R C -0.230 176.176 176.300 0.178 0.000 1.050 431 R CA -0.119 56.089 56.100 0.179 0.000 1.055 431 R CB 1.224 31.673 30.300 0.249 0.000 1.045 431 R HN -0.152 nan 8.270 nan 0.000 0.495 432 S N 2.449 118.225 115.700 0.127 0.000 2.596 432 S HA 0.571 5.037 4.470 -0.007 0.000 0.318 432 S C -1.365 173.278 174.600 0.070 0.000 1.097 432 S CA -0.643 57.633 58.200 0.127 0.000 1.080 432 S CB 0.297 63.552 63.200 0.091 0.000 0.991 432 S HN 0.247 nan 8.310 nan 0.000 0.471 433 L N 4.607 125.888 121.223 0.096 0.000 2.334 433 L HA 0.668 5.004 4.340 -0.007 0.000 0.273 433 L C -0.732 176.160 176.870 0.037 0.000 1.013 433 L CA -0.374 54.443 54.840 -0.040 0.000 0.816 433 L CB 1.667 43.569 42.059 -0.261 0.000 1.278 433 L HN 0.613 nan 8.230 nan 0.000 0.431 434 I N 2.594 123.147 120.570 -0.027 0.000 2.328 434 I HA 0.341 4.507 4.170 -0.007 0.000 0.287 434 I C -0.545 175.558 176.117 -0.023 0.000 1.012 434 I CA -0.315 60.987 61.300 0.003 0.000 1.195 434 I CB 1.372 39.369 38.000 -0.006 0.000 1.350 434 I HN 0.084 nan 8.210 nan 0.000 0.464 435 V N 5.075 125.003 119.914 0.025 0.000 2.370 435 V HA 0.347 4.463 4.120 -0.007 0.000 0.279 435 V C 0.467 176.540 176.094 -0.034 0.000 1.029 435 V CA -0.491 61.802 62.300 -0.013 0.000 0.870 435 V CB 1.361 33.210 31.823 0.043 0.000 0.984 435 V HN 0.754 nan 8.190 nan 0.000 0.451 436 T N 3.828 118.339 114.554 -0.071 0.000 2.882 436 T HA 0.595 4.941 4.350 -0.007 0.000 0.287 436 T C -0.185 174.434 174.700 -0.135 0.000 0.992 436 T CA 0.084 62.129 62.100 -0.092 0.000 1.076 436 T CB 1.333 70.150 68.868 -0.086 0.000 0.961 436 T HN 0.927 nan 8.240 nan 0.000 0.490 437 T N 3.212 117.655 114.554 -0.186 0.000 2.731 437 T HA 0.686 5.032 4.350 -0.007 0.000 0.300 437 T C -1.685 172.836 174.700 -0.299 0.000 1.283 437 T CA -0.679 61.271 62.100 -0.250 0.000 1.005 437 T CB 1.218 69.900 68.868 -0.311 0.000 1.420 437 T HN 0.688 nan 8.240 nan 0.000 0.503 438 I N 1.210 121.571 120.570 -0.348 0.000 2.828 438 I HA 0.587 4.753 4.170 -0.007 0.000 0.302 438 I C -1.200 174.719 176.117 -0.330 0.000 1.101 438 I CA -1.325 59.753 61.300 -0.370 0.000 1.031 438 I CB 1.774 39.435 38.000 -0.564 0.000 1.231 438 I HN 0.607 nan 8.210 nan 0.000 0.427 439 L N 5.254 126.309 121.223 -0.281 0.000 2.361 439 L HA 0.386 4.722 4.340 -0.007 0.000 0.278 439 L C -0.702 176.089 176.870 -0.131 0.000 1.113 439 L CA 0.338 55.034 54.840 -0.240 0.000 0.849 439 L CB 0.428 42.355 42.059 -0.220 0.000 1.155 439 L HN 0.526 nan 8.230 nan 0.000 0.452 440 E N 2.852 122.993 120.200 -0.098 0.000 2.522 440 E HA 0.144 4.490 4.350 -0.007 0.000 0.315 440 E C -1.246 175.336 176.600 -0.031 0.000 0.917 440 E CA -0.419 55.984 56.400 0.005 0.000 0.796 440 E CB 1.131 30.892 29.700 0.101 0.000 1.323 440 E HN 0.427 nan 8.360 nan 0.000 0.397 441 E N 4.953 125.073 120.200 -0.134 0.000 2.360 441 E HA 0.150 4.496 4.350 -0.007 0.000 0.269 441 E C -1.807 174.244 176.600 -0.915 0.000 1.022 441 E CA -1.528 54.624 56.400 -0.412 0.000 0.887 441 E CB 1.030 30.580 29.700 -0.251 0.000 0.990 441 E HN 0.317 nan 8.360 nan 0.000 0.426 442 P HA 0.110 nan 4.420 nan 0.000 0.257 442 P C -0.252 176.465 177.300 -0.971 0.000 1.737 442 P CA 0.065 62.478 63.100 -1.144 0.000 1.130 442 P CB -0.048 30.888 31.700 -1.274 0.000 1.572 443 Y N -0.576 119.430 120.300 -0.489 0.000 2.231 443 Y HA 0.099 4.644 4.550 -0.007 0.000 0.294 443 Y C 1.374 177.061 175.900 -0.357 0.000 1.120 443 Y CA 0.731 58.653 58.100 -0.297 0.000 1.141 443 Y CB -0.007 38.364 38.460 -0.148 0.000 1.022 443 Y HN -0.229 nan 8.280 nan 0.000 0.523 444 V N 1.335 121.133 119.914 -0.192 0.000 2.686 444 V HA 0.462 4.578 4.120 -0.007 0.000 0.306 444 V C -0.827 175.103 176.094 -0.274 0.000 1.065 444 V CA -1.024 61.102 62.300 -0.289 0.000 0.894 444 V CB 2.546 34.156 31.823 -0.356 0.000 1.004 444 V HN 0.036 nan 8.190 nan 0.000 0.424 445 L N 3.244 124.343 121.223 -0.206 0.000 2.465 445 L HA 0.580 4.916 4.340 -0.007 0.000 0.257 445 L C -1.370 175.558 176.870 0.096 0.000 0.988 445 L CA -0.603 54.182 54.840 -0.092 0.000 0.827 445 L CB 2.769 44.798 42.059 -0.049 0.000 1.397 445 L HN 0.431 nan 8.230 nan 0.000 0.410 446 F N 2.032 122.087 119.950 0.175 0.000 2.468 446 F HA 0.151 4.675 4.527 -0.005 0.000 0.356 446 F C 0.809 176.655 175.800 0.077 0.000 1.167 446 F CA -0.508 57.569 58.000 0.128 0.000 1.135 446 F CB 0.193 39.236 39.000 0.073 0.000 1.197 446 F HN 0.239 nan 8.300 nan 0.000 0.569 447 K N 4.531 125.091 120.400 0.267 0.000 2.430 447 K HA -0.014 4.302 4.320 -0.007 0.000 0.280 447 K C 0.092 176.770 176.600 0.130 0.000 1.063 447 K CA -0.248 56.146 56.287 0.178 0.000 1.071 447 K CB 0.293 32.883 32.500 0.151 0.000 0.899 447 K HN 0.203 nan 8.250 nan 0.000 0.473 448 K N 2.424 122.894 120.400 0.118 0.000 2.368 448 K HA 0.114 4.430 4.320 -0.007 0.000 0.282 448 K C -0.401 176.232 176.600 0.056 0.000 1.035 448 K CA 0.016 56.349 56.287 0.077 0.000 0.973 448 K CB 1.286 33.831 32.500 0.075 0.000 0.957 448 K HN 0.797 nan 8.250 nan 0.000 0.474 449 S N 0.876 116.595 115.700 0.032 0.000 2.567 449 S HA 0.153 4.619 4.470 -0.007 0.000 0.270 449 S C -0.192 174.413 174.600 0.007 0.000 1.152 449 S CA -0.657 57.556 58.200 0.022 0.000 0.835 449 S CB 1.344 64.557 63.200 0.022 0.000 1.115 449 S HN 0.482 nan 8.310 nan 0.000 0.459 450 D N 1.116 121.520 120.400 0.006 0.000 2.348 450 D HA 0.229 4.865 4.640 -0.007 0.000 0.211 450 D C 0.467 176.764 176.300 -0.006 0.000 0.998 450 D CA 0.764 54.764 54.000 0.000 0.000 0.873 450 D CB 0.213 41.015 40.800 0.003 0.000 0.925 450 D HN 0.655 nan 8.370 nan 0.000 0.524 451 K N -0.386 120.010 120.400 -0.006 0.000 2.433 451 K HA 0.558 4.874 4.320 -0.007 0.000 0.252 451 K C -2.790 173.802 176.600 -0.014 0.000 1.015 451 K CA -1.748 54.533 56.287 -0.010 0.000 0.860 451 K CB 1.221 33.717 32.500 -0.007 0.000 1.359 451 K HN -0.297 nan 8.250 nan 0.000 0.452 452 P HA 0.082 nan 4.420 nan 0.000 0.268 452 P C -0.898 176.401 177.300 -0.001 0.000 1.204 452 P CA -0.010 63.079 63.100 -0.018 0.000 0.768 452 P CB 0.445 32.136 31.700 -0.014 0.000 0.842 453 L N 3.458 124.676 121.223 -0.008 0.000 2.329 453 L HA 0.496 4.832 4.340 -0.007 0.000 0.279 453 L C -0.149 176.740 176.870 0.031 0.000 1.014 453 L CA -1.082 53.762 54.840 0.007 0.000 0.814 453 L CB 1.372 43.417 42.059 -0.023 0.000 1.257 453 L HN 0.373 nan 8.230 nan 0.000 0.424 454 Y N 1.694 121.950 120.300 -0.074 0.000 2.468 454 Y HA 0.721 5.269 4.550 -0.005 0.000 0.342 454 Y C 0.689 176.542 175.900 -0.079 0.000 1.021 454 Y CA 0.459 58.513 58.100 -0.076 0.000 1.079 454 Y CB 1.859 40.285 38.460 -0.057 0.000 1.226 454 Y HN 0.778 nan 8.280 nan 0.000 0.460 455 G N 4.164 112.357 108.800 -1.012 0.000 2.523 455 G HA2 -0.354 3.602 3.960 -0.007 0.000 0.271 455 G HA3 -0.354 3.602 3.960 -0.007 0.000 0.271 455 G C 0.502 175.182 174.900 -0.365 0.000 1.146 455 G CA 0.451 45.068 45.100 -0.804 0.000 0.961 455 G HN 0.766 nan 8.290 nan 0.000 0.549 456 N N 1.218 119.779 118.700 -0.233 0.000 2.412 456 N HA 0.018 4.754 4.740 -0.007 0.000 0.184 456 N C 1.147 176.643 175.510 -0.024 0.000 1.101 456 N CA 0.768 53.775 53.050 -0.072 0.000 0.881 456 N CB 0.197 38.585 38.487 -0.166 0.000 0.969 456 N HN 0.469 nan 8.380 nan 0.000 0.459 457 D N 1.754 122.104 120.400 -0.083 0.000 2.347 457 D HA -0.069 4.567 4.640 -0.007 0.000 0.215 457 D C 1.854 178.123 176.300 -0.051 0.000 0.976 457 D CA 0.287 54.272 54.000 -0.026 0.000 0.884 457 D CB 0.086 40.882 40.800 -0.008 0.000 0.915 457 D HN 0.186 nan 8.370 nan 0.000 0.526 458 R N -0.635 119.750 120.500 -0.191 0.000 2.316 458 R HA -0.014 4.322 4.340 -0.007 0.000 0.202 458 R C -0.450 175.682 176.300 -0.280 0.000 1.029 458 R CA 0.399 56.321 56.100 -0.296 0.000 1.018 458 R CB -0.143 29.873 30.300 -0.472 0.000 0.888 458 R HN -0.023 nan 8.270 nan 0.000 0.471 459 F N 0.821 120.820 119.950 0.082 0.000 2.546 459 F HA 0.370 4.894 4.527 -0.005 0.000 0.320 459 F C -0.384 175.438 175.800 0.037 0.000 1.076 459 F CA -1.412 56.611 58.000 0.038 0.000 0.928 459 F CB 1.930 40.916 39.000 -0.023 0.000 1.189 459 F HN 0.062 nan 8.300 nan 0.000 0.465 460 E N 0.777 121.114 120.200 0.228 0.000 2.367 460 E HA 0.871 5.217 4.350 -0.007 0.000 0.273 460 E C -0.656 175.822 176.600 -0.204 0.000 0.903 460 E CA -1.251 55.227 56.400 0.131 0.000 0.764 460 E CB 2.708 32.569 29.700 0.268 0.000 1.252 460 E HN 0.900 nan 8.360 nan 0.000 0.446 461 G N 0.370 108.858 108.800 -0.521 0.000 2.361 461 G HA2 -0.101 3.855 3.960 -0.007 0.000 0.305 461 G HA3 -0.101 3.855 3.960 -0.007 0.000 0.305 461 G C -0.622 173.672 174.900 -1.011 0.000 1.367 461 G CA -0.356 43.922 45.100 -1.369 0.000 0.951 461 G HN 0.594 nan 8.290 nan 0.000 0.615 462 Y N 0.079 119.620 120.300 -1.264 0.000 2.040 462 Y HA -0.246 4.299 4.550 -0.007 0.000 0.275 462 Y C 3.124 178.975 175.900 -0.082 0.000 1.171 462 Y CA 3.310 61.209 58.100 -0.335 0.000 1.123 462 Y CB -0.509 37.984 38.460 0.056 0.000 0.963 462 Y HN 0.586 nan 8.280 nan 0.000 0.493 463 C N 0.032 119.403 119.300 0.120 0.000 2.411 463 C HA -0.192 4.264 4.460 -0.007 0.000 0.279 463 C C 2.678 177.592 174.990 -0.125 0.000 1.288 463 C CA 0.718 59.726 59.018 -0.018 0.000 1.764 463 C CB -1.454 26.277 27.740 -0.015 0.000 1.974 463 C HN 0.595 nan 8.230 nan 0.000 0.498 464 I N 1.019 121.525 120.570 -0.107 0.000 2.252 464 I HA -0.125 4.041 4.170 -0.007 0.000 0.245 464 I C 2.254 178.376 176.117 0.009 0.000 1.102 464 I CA 1.622 62.908 61.300 -0.023 0.000 1.385 464 I CB -1.540 36.475 38.000 0.026 0.000 1.064 464 I HN 0.354 nan 8.210 nan 0.000 0.414 465 D N 0.811 121.219 120.400 0.014 0.000 2.097 465 D HA -0.179 4.457 4.640 -0.007 0.000 0.195 465 D C 2.241 178.480 176.300 -0.102 0.000 0.989 465 D CA 1.002 55.013 54.000 0.020 0.000 0.827 465 D CB -0.216 40.654 40.800 0.115 0.000 0.966 465 D HN 0.164 nan 8.370 nan 0.000 0.456 466 L N 0.929 122.014 121.223 -0.230 0.000 2.013 466 L HA -0.182 4.154 4.340 -0.007 0.000 0.212 466 L C 2.298 179.045 176.870 -0.206 0.000 1.073 466 L CA 1.441 56.119 54.840 -0.271 0.000 0.753 466 L CB -0.687 41.129 42.059 -0.405 0.000 0.890 466 L HN 0.017 nan 8.230 nan 0.000 0.432 467 L N -0.850 120.250 121.223 -0.205 0.000 1.994 467 L HA -0.224 4.111 4.340 -0.007 0.000 0.208 467 L C 2.849 179.524 176.870 -0.325 0.000 1.071 467 L CA 1.780 56.445 54.840 -0.292 0.000 0.745 467 L CB -0.420 41.460 42.059 -0.297 0.000 0.892 467 L HN 0.277 nan 8.230 nan 0.000 0.431 468 R N -0.445 119.990 120.500 -0.107 0.000 2.096 468 R HA -0.174 4.162 4.340 -0.007 0.000 0.235 468 R C 2.215 178.463 176.300 -0.087 0.000 1.127 468 R CA 1.264 57.357 56.100 -0.012 0.000 0.968 468 R CB -0.002 30.352 30.300 0.090 0.000 0.861 468 R HN 0.315 nan 8.270 nan 0.000 0.440 469 E N 0.782 120.931 120.200 -0.086 0.000 2.031 469 E HA -0.216 4.130 4.350 -0.007 0.000 0.193 469 E C 2.121 178.671 176.600 -0.083 0.000 0.994 469 E CA 1.242 57.599 56.400 -0.072 0.000 0.800 469 E CB -0.381 29.280 29.700 -0.064 0.000 0.752 469 E HN 0.381 nan 8.360 nan 0.000 0.447 470 L N 1.488 122.654 121.223 -0.095 0.000 2.043 470 L HA -0.234 4.102 4.340 -0.007 0.000 0.212 470 L C 2.657 179.467 176.870 -0.100 0.000 1.075 470 L CA 1.679 56.504 54.840 -0.025 0.000 0.752 470 L CB -0.644 41.440 42.059 0.041 0.000 0.891 470 L HN 0.136 nan 8.230 nan 0.000 0.432 471 S N -1.816 113.637 115.700 -0.412 0.000 2.368 471 S HA -0.184 4.282 4.470 -0.007 0.000 0.224 471 S C 1.956 176.357 174.600 -0.331 0.000 1.029 471 S CA 1.488 59.214 58.200 -0.790 0.000 0.988 471 S CB -0.878 61.824 63.200 -0.829 0.000 0.838 471 S HN 0.332 nan 8.310 nan 0.000 0.462 472 T N 3.084 117.535 114.554 -0.171 0.000 2.597 472 T HA -0.104 4.242 4.350 -0.007 0.000 0.267 472 T C 1.725 176.396 174.700 -0.049 0.000 1.053 472 T CA 2.023 64.075 62.100 -0.080 0.000 1.165 472 T CB -0.619 68.223 68.868 -0.045 0.000 0.863 472 T HN 0.390 nan 8.240 nan 0.000 0.427 473 I N 0.200 120.753 120.570 -0.029 0.000 2.163 473 I HA -0.083 4.083 4.170 -0.007 0.000 0.240 473 I C 2.142 178.287 176.117 0.046 0.000 1.081 473 I CA 1.308 62.617 61.300 0.015 0.000 1.353 473 I CB -0.241 37.777 38.000 0.031 0.000 1.054 473 I HN 0.178 nan 8.210 nan 0.000 0.407 474 L N 0.279 121.555 121.223 0.087 0.000 2.492 474 L HA 0.154 4.490 4.340 -0.007 0.000 0.223 474 L C 1.411 178.394 176.870 0.188 0.000 1.132 474 L CA 0.506 55.459 54.840 0.188 0.000 0.850 474 L CB -0.460 41.807 42.059 0.347 0.000 0.966 474 L HN 0.521 nan 8.230 nan 0.000 0.454 475 G N 1.180 110.008 108.800 0.047 0.000 2.221 475 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.265 475 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.265 475 G C 0.109 175.058 174.900 0.082 0.000 1.041 475 G CA 0.431 45.542 45.100 0.019 0.000 0.807 475 G HN 0.389 nan 8.290 nan 0.000 0.502 476 F N 0.076 120.069 119.950 0.072 0.000 2.408 476 F HA 0.865 5.388 4.527 -0.007 0.000 0.325 476 F C 0.531 176.417 175.800 0.144 0.000 1.082 476 F CA -0.870 57.182 58.000 0.087 0.000 1.032 476 F CB 0.918 39.952 39.000 0.057 0.000 1.259 476 F HN 0.317 nan 8.300 nan 0.000 0.503 477 T N 0.426 115.164 114.554 0.306 0.000 2.902 477 T HA 0.670 5.016 4.350 -0.007 0.000 0.283 477 T C -1.199 173.761 174.700 0.433 0.000 1.009 477 T CA -0.478 61.763 62.100 0.235 0.000 1.051 477 T CB 1.189 70.120 68.868 0.105 0.000 0.999 477 T HN 0.919 nan 8.240 nan 0.000 0.474 478 Y N -0.517 119.860 120.300 0.129 0.000 2.534 478 Y HA 0.713 5.260 4.550 -0.005 0.000 0.345 478 Y C -1.030 174.911 175.900 0.069 0.000 1.031 478 Y CA -1.486 56.708 58.100 0.156 0.000 1.022 478 Y CB 1.250 39.882 38.460 0.286 0.000 1.292 478 Y HN 0.886 nan 8.280 nan 0.000 0.459 479 E N 3.504 123.777 120.200 0.121 0.000 2.199 479 E HA 0.603 4.949 4.350 -0.007 0.000 0.265 479 E C -1.273 175.394 176.600 0.112 0.000 0.882 479 E CA -0.819 55.596 56.400 0.025 0.000 0.759 479 E CB 2.306 32.001 29.700 -0.008 0.000 1.148 479 E HN 0.678 nan 8.360 nan 0.000 0.412 480 I N 2.884 123.536 120.570 0.137 0.000 2.441 480 I HA 0.301 4.467 4.170 -0.007 0.000 0.287 480 I C 0.390 176.606 176.117 0.165 0.000 1.049 480 I CA -0.406 60.992 61.300 0.165 0.000 1.381 480 I CB 0.586 38.721 38.000 0.225 0.000 1.409 480 I HN 0.394 nan 8.210 nan 0.000 0.523 481 R N 6.389 126.933 120.500 0.073 0.000 2.538 481 R HA 0.502 4.838 4.340 -0.007 0.000 0.292 481 R C -0.989 175.309 176.300 -0.003 0.000 1.008 481 R CA -0.895 55.250 56.100 0.074 0.000 0.896 481 R CB 2.191 32.514 30.300 0.039 0.000 1.187 481 R HN 0.544 nan 8.270 nan 0.000 0.440 482 L N 1.921 123.160 121.223 0.026 0.000 2.426 482 L HA 0.311 4.647 4.340 -0.007 0.000 0.271 482 L C 0.733 177.571 176.870 -0.053 0.000 1.169 482 L CA -0.868 53.931 54.840 -0.068 0.000 0.836 482 L CB 0.088 42.105 42.059 -0.070 0.000 1.112 482 L HN 0.302 nan 8.230 nan 0.000 0.465 483 V N -0.111 119.742 119.914 -0.102 0.000 2.583 483 V HA -0.054 4.062 4.120 -0.007 0.000 0.302 483 V C 1.542 177.611 176.094 -0.042 0.000 1.033 483 V CA -0.052 62.200 62.300 -0.081 0.000 1.194 483 V CB -0.105 31.647 31.823 -0.117 0.000 0.879 483 V HN 0.828 nan 8.190 nan 0.000 0.482 484 E N 3.649 123.838 120.200 -0.019 0.000 2.058 484 E HA -0.214 4.132 4.350 -0.007 0.000 0.194 484 E C 1.815 178.415 176.600 0.001 0.000 0.997 484 E CA 1.920 58.320 56.400 0.000 0.000 0.801 484 E CB -0.160 29.544 29.700 0.007 0.000 0.746 484 E HN 1.088 nan 8.360 nan 0.000 0.450 485 D N -1.041 119.357 120.400 -0.004 0.000 2.355 485 D HA -0.026 4.610 4.640 -0.007 0.000 0.218 485 D C 1.050 177.347 176.300 -0.004 0.000 1.004 485 D CA 1.019 55.022 54.000 0.004 0.000 0.880 485 D CB -0.095 40.713 40.800 0.014 0.000 0.911 485 D HN 0.215 nan 8.370 nan 0.000 0.528 486 G N 0.607 109.389 108.800 -0.031 0.000 2.176 486 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.252 486 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.252 486 G C -0.004 174.858 174.900 -0.064 0.000 1.024 486 G CA 0.555 45.623 45.100 -0.054 0.000 0.755 486 G HN 0.512 nan 8.290 nan 0.000 0.507 487 K N -2.013 118.354 120.400 -0.054 0.000 2.395 487 K HA 0.652 4.968 4.320 -0.007 0.000 0.247 487 K C 0.631 177.210 176.600 -0.036 0.000 0.973 487 K CA -1.115 55.173 56.287 0.003 0.000 0.828 487 K CB 1.123 33.671 32.500 0.079 0.000 1.272 487 K HN -0.035 nan 8.250 nan 0.000 0.439 488 Y N 0.420 120.742 120.300 0.037 0.000 2.184 488 Y HA 0.106 4.652 4.550 -0.006 0.000 0.290 488 Y C 1.065 177.013 175.900 0.081 0.000 1.129 488 Y CA 1.153 59.275 58.100 0.037 0.000 1.144 488 Y CB 0.498 38.979 38.460 0.034 0.000 0.995 488 Y HN 0.745 nan 8.280 nan 0.000 0.513 489 G N -0.480 108.508 108.800 0.314 0.000 2.308 489 G HA2 0.413 4.368 3.960 -0.007 0.000 0.182 489 G HA3 0.413 4.368 3.960 -0.007 0.000 0.182 489 G C -1.345 173.855 174.900 0.501 0.000 1.488 489 G CA -0.589 44.730 45.100 0.365 0.000 1.144 489 G HN 0.413 nan 8.290 nan 0.000 0.608 490 A N 2.123 125.147 122.820 0.339 0.000 2.354 490 A HA 0.910 5.226 4.320 -0.007 0.000 0.321 490 A C 0.122 177.467 177.584 -0.398 0.000 1.125 490 A CA -0.638 51.462 52.037 0.105 0.000 0.799 490 A CB 1.721 20.745 19.000 0.040 0.000 1.293 490 A HN 0.806 nan 8.150 nan 0.000 0.452 491 Q N 1.048 120.280 119.800 -0.946 0.000 2.274 491 Q HA 0.131 4.467 4.340 -0.007 0.000 0.256 491 Q C -0.906 174.773 176.000 -0.534 0.000 0.927 491 Q CA -0.528 54.527 55.803 -1.247 0.000 0.939 491 Q CB 0.819 28.705 28.738 -1.420 0.000 1.201 491 Q HN 0.792 nan 8.270 nan 0.000 0.426 492 D N 3.164 123.324 120.400 -0.399 0.000 2.434 492 D HA -0.079 4.557 4.640 -0.007 0.000 0.252 492 D C 0.140 176.336 176.300 -0.172 0.000 1.185 492 D CA 0.072 53.949 54.000 -0.206 0.000 0.886 492 D CB 0.971 41.685 40.800 -0.143 0.000 1.148 492 D HN 0.602 nan 8.370 nan 0.000 0.483 493 D N 3.524 123.858 120.400 -0.109 0.000 2.092 493 D HA -0.220 4.416 4.640 -0.007 0.000 0.193 493 D C 1.938 178.204 176.300 -0.057 0.000 0.994 493 D CA 0.782 54.739 54.000 -0.071 0.000 0.828 493 D CB -0.562 40.221 40.800 -0.028 0.000 0.963 493 D HN 0.292 nan 8.370 nan 0.000 0.450 494 V N 1.655 121.541 119.914 -0.046 0.000 2.233 494 V HA -0.224 3.892 4.120 -0.007 0.000 0.247 494 V C 1.426 177.496 176.094 -0.040 0.000 1.050 494 V CA 2.521 64.801 62.300 -0.034 0.000 1.010 494 V CB -0.607 31.202 31.823 -0.024 0.000 0.637 494 V HN 0.471 nan 8.190 nan 0.000 0.444 495 N N -0.445 118.224 118.700 -0.052 0.000 2.214 495 N HA 0.146 4.881 4.740 -0.007 0.000 0.214 495 N C 1.080 176.549 175.510 -0.068 0.000 1.132 495 N CA 0.737 53.759 53.050 -0.047 0.000 0.856 495 N CB 0.268 38.734 38.487 -0.034 0.000 1.020 495 N HN 0.697 nan 8.380 nan 0.000 0.509 496 G N 0.917 109.651 108.800 -0.110 0.000 2.395 496 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.300 496 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.300 496 G C -0.509 174.275 174.900 -0.194 0.000 0.998 496 G CA 0.496 45.496 45.100 -0.166 0.000 1.046 496 G HN 0.634 nan 8.290 nan 0.000 0.513 497 Q N -1.528 118.145 119.800 -0.211 0.000 2.312 497 Q HA 0.556 4.892 4.340 -0.007 0.000 0.263 497 Q C -0.239 175.625 176.000 -0.226 0.000 0.995 497 Q CA -1.043 54.678 55.803 -0.136 0.000 0.853 497 Q CB 1.271 29.981 28.738 -0.047 0.000 1.300 497 Q HN 0.405 nan 8.270 nan 0.000 0.448 498 W N 2.235 123.528 121.300 -0.012 0.000 2.251 498 W HA 0.154 4.810 4.660 -0.007 0.000 0.329 498 W C 0.981 177.495 176.519 -0.009 0.000 1.234 498 W CA -0.042 57.296 57.345 -0.012 0.000 1.228 498 W CB 0.703 30.147 29.460 -0.027 0.000 1.135 498 W HN 0.823 nan 8.180 nan 0.000 0.576 499 N N 0.133 119.006 118.700 0.289 0.000 2.782 499 N HA 0.198 4.934 4.740 -0.007 0.000 0.244 499 N C 1.147 176.735 175.510 0.131 0.000 1.029 499 N CA 0.685 53.827 53.050 0.153 0.000 0.999 499 N CB -0.624 37.913 38.487 0.082 0.000 1.634 499 N HN 0.407 nan 8.380 nan 0.000 0.478 500 G N 0.884 109.776 108.800 0.152 0.000 3.152 500 G HA2 0.119 4.075 3.960 -0.007 0.000 0.157 500 G HA3 0.119 4.075 3.960 -0.007 0.000 0.157 500 G C 1.021 175.938 174.900 0.028 0.000 1.786 500 G CA 0.188 45.334 45.100 0.077 0.000 1.055 500 G HN 0.208 nan 8.290 nan 0.000 0.528 501 M N -0.647 118.948 119.600 -0.009 0.000 2.144 501 M HA -0.123 4.353 4.480 -0.007 0.000 0.260 501 M C 2.626 178.887 176.300 -0.066 0.000 1.067 501 M CA 0.975 56.243 55.300 -0.053 0.000 1.095 501 M CB -0.257 32.303 32.600 -0.067 0.000 1.365 501 M HN 0.171 nan 8.290 nan 0.000 0.406 502 V N -0.297 119.595 119.914 -0.038 0.000 2.332 502 V HA -0.303 3.813 4.120 -0.007 0.000 0.248 502 V C 2.324 178.335 176.094 -0.139 0.000 1.055 502 V CA 2.151 64.361 62.300 -0.149 0.000 1.038 502 V CB -0.767 30.940 31.823 -0.192 0.000 0.651 502 V HN 0.456 nan 8.190 nan 0.000 0.450 503 R N 0.742 121.242 120.500 0.000 0.000 2.073 503 R HA -0.142 4.194 4.340 -0.007 0.000 0.234 503 R C 2.166 178.434 176.300 -0.053 0.000 1.134 503 R CA 1.763 57.873 56.100 0.017 0.000 0.952 503 R CB -0.626 29.728 30.300 0.090 0.000 0.850 503 R HN 0.586 nan 8.270 nan 0.000 0.433 504 E N 0.269 120.437 120.200 -0.053 0.000 2.171 504 E HA -0.218 4.128 4.350 -0.007 0.000 0.197 504 E C 1.960 178.493 176.600 -0.111 0.000 0.997 504 E CA 1.472 57.832 56.400 -0.066 0.000 0.810 504 E CB -0.162 29.504 29.700 -0.057 0.000 0.738 504 E HN 0.409 nan 8.360 nan 0.000 0.467 505 L N 0.277 121.405 121.223 -0.159 0.000 2.044 505 L HA -0.146 4.190 4.340 -0.007 0.000 0.205 505 L C 2.496 179.161 176.870 -0.341 0.000 1.075 505 L CA 0.768 55.477 54.840 -0.220 0.000 0.747 505 L CB -0.393 41.517 42.059 -0.249 0.000 0.903 505 L HN 0.092 nan 8.230 nan 0.000 0.435 506 I N 0.202 120.580 120.570 -0.320 0.000 2.099 506 I HA -0.311 3.855 4.170 -0.007 0.000 0.239 506 I C 1.346 177.189 176.117 -0.457 0.000 1.066 506 I CA 1.349 62.422 61.300 -0.377 0.000 1.324 506 I CB -0.490 37.386 38.000 -0.208 0.000 1.037 506 I HN 0.246 nan 8.210 nan 0.000 0.401 507 D N 0.579 120.847 120.400 -0.220 0.000 2.368 507 D HA -0.097 4.539 4.640 -0.007 0.000 0.250 507 D C 0.418 176.698 176.300 -0.033 0.000 1.142 507 D CA 0.473 54.418 54.000 -0.091 0.000 0.925 507 D CB -0.797 39.987 40.800 -0.027 0.000 0.896 507 D HN 0.401 nan 8.370 nan 0.000 0.525 508 H N -0.377 118.675 119.070 -0.031 0.000 2.580 508 H HA -0.192 4.360 4.556 -0.007 0.000 0.316 508 H C 0.982 176.294 175.328 -0.027 0.000 1.073 508 H CA 0.801 56.831 56.048 -0.031 0.000 1.135 508 H CB -1.134 28.617 29.762 -0.019 0.000 1.437 508 H HN 0.447 nan 8.280 nan 0.000 0.404 509 K N -0.431 119.983 120.400 0.022 0.000 2.365 509 K HA 0.375 4.691 4.320 -0.007 0.000 0.197 509 K C 1.124 177.723 176.600 -0.002 0.000 1.042 509 K CA 0.947 57.242 56.287 0.014 0.000 0.987 509 K CB 0.852 33.350 32.500 -0.002 0.000 0.779 509 K HN 0.312 nan 8.250 nan 0.000 0.484 510 A N 0.794 123.601 122.820 -0.022 0.000 2.594 510 A HA 0.323 4.639 4.320 -0.007 0.000 0.291 510 A C -0.710 176.837 177.584 -0.061 0.000 1.105 510 A CA -0.787 51.224 52.037 -0.043 0.000 0.694 510 A CB 1.302 20.266 19.000 -0.060 0.000 1.291 510 A HN -0.066 nan 8.150 nan 0.000 0.410 511 D N -0.462 119.877 120.400 -0.102 0.000 2.262 511 D HA 0.203 4.839 4.640 -0.007 0.000 0.212 511 D C -0.333 175.853 176.300 -0.190 0.000 0.964 511 D CA 1.159 55.064 54.000 -0.158 0.000 0.875 511 D CB 0.266 40.883 40.800 -0.306 0.000 0.996 511 D HN 0.211 nan 8.370 nan 0.000 0.497 512 L N 0.026 121.137 121.223 -0.187 0.000 2.422 512 L HA 0.543 4.879 4.340 -0.007 0.000 0.264 512 L C -0.993 175.800 176.870 -0.129 0.000 0.984 512 L CA -1.035 53.699 54.840 -0.175 0.000 0.819 512 L CB 2.245 44.171 42.059 -0.221 0.000 1.330 512 L HN -0.165 nan 8.230 nan 0.000 0.410 513 A N 3.137 125.891 122.820 -0.109 0.000 2.328 513 A HA 0.707 5.023 4.320 -0.007 0.000 0.318 513 A C -1.040 176.530 177.584 -0.024 0.000 1.347 513 A CA -0.465 51.524 52.037 -0.079 0.000 0.842 513 A CB 0.506 19.454 19.000 -0.086 0.000 1.148 513 A HN 0.360 nan 8.150 nan 0.000 0.499 514 V N 2.156 122.035 119.914 -0.058 0.000 2.304 514 V HA 0.723 4.839 4.120 -0.007 0.000 0.269 514 V C 0.426 176.487 176.094 -0.055 0.000 1.036 514 V CA 0.491 62.761 62.300 -0.050 0.000 0.840 514 V CB 0.108 31.852 31.823 -0.132 0.000 1.036 514 V HN 1.244 nan 8.190 nan 0.000 0.466 515 A N 6.482 129.321 122.820 0.031 0.000 2.586 515 A HA 0.813 5.129 4.320 -0.007 0.000 0.290 515 A C -2.918 174.593 177.584 -0.122 0.000 1.086 515 A CA -1.135 50.870 52.037 -0.053 0.000 0.665 515 A CB 1.522 20.465 19.000 -0.095 0.000 1.279 515 A HN 0.437 nan 8.150 nan 0.000 0.423 516 P HA 0.081 nan 4.420 nan 0.000 0.238 516 P C -0.631 176.179 177.300 -0.816 0.000 1.649 516 P CA 0.531 62.873 63.100 -1.264 0.000 0.960 516 P CB -0.395 30.407 31.700 -1.497 0.000 1.911 517 L N 1.102 122.133 121.223 -0.320 0.000 2.261 517 L HA 0.408 4.744 4.340 -0.007 0.000 0.289 517 L C 0.546 177.400 176.870 -0.028 0.000 1.059 517 L CA -0.729 54.108 54.840 -0.004 0.000 0.816 517 L CB 1.078 43.289 42.059 0.254 0.000 1.191 517 L HN 0.102 nan 8.230 nan 0.000 0.431 518 A N 6.355 129.161 122.820 -0.024 0.000 2.488 518 A HA 0.292 4.608 4.320 -0.007 0.000 0.249 518 A C 0.137 177.509 177.584 -0.352 0.000 1.083 518 A CA -0.289 51.715 52.037 -0.054 0.000 0.768 518 A CB -0.095 18.882 19.000 -0.039 0.000 1.017 518 A HN 0.724 nan 8.150 nan 0.000 0.496 519 I N 3.411 123.626 120.570 -0.592 0.000 2.406 519 I HA 0.122 4.288 4.170 -0.007 0.000 0.293 519 I C 0.151 176.062 176.117 -0.344 0.000 1.101 519 I CA 0.423 61.198 61.300 -0.874 0.000 1.334 519 I CB -0.260 37.288 38.000 -0.754 0.000 1.421 519 I HN 0.554 nan 8.210 nan 0.000 0.513 520 T N 4.463 118.916 114.554 -0.168 0.000 2.912 520 T HA 0.151 4.497 4.350 -0.007 0.000 0.288 520 T C 0.526 175.284 174.700 0.096 0.000 1.030 520 T CA -0.453 61.651 62.100 0.007 0.000 1.020 520 T CB 1.968 70.873 68.868 0.062 0.000 1.056 520 T HN 0.476 nan 8.240 nan 0.000 0.480 521 Y N 3.340 123.650 120.300 0.017 0.000 2.053 521 Y HA -0.253 4.294 4.550 -0.006 0.000 0.277 521 Y C 2.186 178.131 175.900 0.076 0.000 1.159 521 Y CA 2.411 60.532 58.100 0.035 0.000 1.125 521 Y CB -1.191 37.280 38.460 0.018 0.000 0.969 521 Y HN 0.432 nan 8.280 nan 0.000 0.492 522 V N 0.098 119.911 119.914 -0.169 0.000 2.282 522 V HA -0.324 3.791 4.120 -0.007 0.000 0.249 522 V C 2.432 178.513 176.094 -0.021 0.000 1.057 522 V CA 2.384 64.600 62.300 -0.141 0.000 1.032 522 V CB -1.141 30.784 31.823 0.171 0.000 0.645 522 V HN 0.337 nan 8.190 nan 0.000 0.447 523 R N 0.189 120.706 120.500 0.029 0.000 2.096 523 R HA -0.172 4.164 4.340 -0.007 0.000 0.235 523 R C 2.450 178.679 176.300 -0.118 0.000 1.127 523 R CA 1.741 57.764 56.100 -0.129 0.000 0.968 523 R CB -0.331 30.036 30.300 0.112 0.000 0.861 523 R HN 0.636 nan 8.270 nan 0.000 0.440 524 E N 1.358 121.573 120.200 0.025 0.000 2.268 524 E HA -0.184 4.162 4.350 -0.007 0.000 0.195 524 E C 1.632 178.189 176.600 -0.072 0.000 0.995 524 E CA 1.313 57.745 56.400 0.052 0.000 0.836 524 E CB 0.072 29.847 29.700 0.125 0.000 0.763 524 E HN 0.321 nan 8.360 nan 0.000 0.491 525 K N -0.725 119.585 120.400 -0.151 0.000 2.365 525 K HA -0.034 4.282 4.320 -0.007 0.000 0.199 525 K C 1.273 177.791 176.600 -0.136 0.000 1.045 525 K CA 1.312 57.516 56.287 -0.139 0.000 0.962 525 K CB 0.308 32.691 32.500 -0.195 0.000 0.759 525 K HN 0.069 nan 8.250 nan 0.000 0.469 526 V N 1.538 121.309 119.914 -0.239 0.000 3.570 526 V HA 0.219 4.335 4.120 -0.007 0.000 0.257 526 V C 0.908 176.792 176.094 -0.351 0.000 1.272 526 V CA 0.152 62.256 62.300 -0.327 0.000 1.079 526 V CB -0.042 31.393 31.823 -0.647 0.000 0.829 526 V HN 0.443 nan 8.190 nan 0.000 0.454 527 I N -4.043 116.317 120.570 -0.351 0.000 3.074 527 I HA 0.702 4.868 4.170 -0.007 0.000 0.310 527 I C -1.557 174.390 176.117 -0.283 0.000 1.153 527 I CA -0.926 60.160 61.300 -0.357 0.000 0.993 527 I CB 2.218 39.909 38.000 -0.515 0.000 1.237 527 I HN -0.242 nan 8.210 nan 0.000 0.443 528 D N 2.287 122.525 120.400 -0.271 0.000 2.210 528 D HA 0.533 5.169 4.640 -0.007 0.000 0.249 528 D C -1.276 174.852 176.300 -0.285 0.000 1.078 528 D CA 0.401 54.299 54.000 -0.170 0.000 0.875 528 D CB 1.322 42.065 40.800 -0.094 0.000 1.175 528 D HN 0.301 nan 8.370 nan 0.000 0.440 529 F N 0.534 120.467 119.950 -0.028 0.000 2.522 529 F HA 0.273 4.796 4.527 -0.007 0.000 0.324 529 F C 1.096 176.906 175.800 0.016 0.000 1.077 529 F CA -0.832 57.164 58.000 -0.006 0.000 0.944 529 F CB 1.427 40.421 39.000 -0.009 0.000 1.175 529 F HN 0.174 nan 8.300 nan 0.000 0.468 530 S N 2.308 118.174 115.700 0.277 0.000 2.617 530 S HA 0.325 4.790 4.470 -0.007 0.000 0.259 530 S C -0.108 174.598 174.600 0.176 0.000 1.301 530 S CA -0.837 57.480 58.200 0.194 0.000 0.984 530 S CB 0.477 63.797 63.200 0.200 0.000 0.954 530 S HN 0.553 nan 8.310 nan 0.000 0.572 531 K N 1.638 122.110 120.400 0.121 0.000 2.258 531 K HA 0.283 4.599 4.320 -0.007 0.000 0.264 531 K C -2.323 174.321 176.600 0.073 0.000 1.007 531 K CA -1.704 54.625 56.287 0.070 0.000 0.941 531 K CB -0.046 32.486 32.500 0.053 0.000 0.966 531 K HN 0.553 nan 8.250 nan 0.000 0.480 532 P HA -0.069 nan 4.420 nan 0.000 0.268 532 P C -0.110 177.190 177.300 -0.000 0.000 1.204 532 P CA 0.239 63.271 63.100 -0.114 0.000 0.768 532 P CB 0.179 31.759 31.700 -0.199 0.000 0.842 533 F N 0.746 120.749 119.950 0.089 0.000 2.746 533 F HA 0.485 5.008 4.527 -0.006 0.000 0.297 533 F C 0.663 176.538 175.800 0.125 0.000 1.113 533 F CA -0.347 57.733 58.000 0.133 0.000 1.367 533 F CB 0.117 39.237 39.000 0.200 0.000 1.111 533 F HN 0.103 nan 8.300 nan 0.000 0.590 534 M N 1.035 120.455 119.600 -0.300 0.000 2.365 534 M HA 0.439 4.915 4.480 -0.007 0.000 0.287 534 M C -1.616 174.438 176.300 -0.410 0.000 1.154 534 M CA -0.333 54.812 55.300 -0.258 0.000 0.941 534 M CB 2.219 34.686 32.600 -0.223 0.000 1.704 534 M HN -0.003 nan 8.290 nan 0.000 0.479 535 T N 5.293 119.652 114.554 -0.324 0.000 2.855 535 T HA 0.823 5.169 4.350 -0.007 0.000 0.281 535 T C -0.576 173.903 174.700 -0.369 0.000 1.007 535 T CA -0.810 61.085 62.100 -0.341 0.000 1.009 535 T CB 1.390 70.122 68.868 -0.226 0.000 0.983 535 T HN 0.595 nan 8.240 nan 0.000 0.455 536 L N -0.877 120.103 121.223 -0.405 0.000 2.598 536 L HA 1.065 5.401 4.340 -0.007 0.000 0.246 536 L C -0.368 176.316 176.870 -0.310 0.000 1.124 536 L CA -1.081 53.548 54.840 -0.353 0.000 1.019 536 L CB 0.972 42.773 42.059 -0.430 0.000 1.583 536 L HN 0.947 nan 8.230 nan 0.000 0.386 537 G N -0.286 108.348 108.800 -0.277 0.000 2.523 537 G HA2 0.508 4.464 3.960 -0.007 0.000 0.291 537 G HA3 0.508 4.464 3.960 -0.007 0.000 0.291 537 G C -1.113 173.623 174.900 -0.273 0.000 1.450 537 G CA -0.817 44.103 45.100 -0.300 0.000 0.790 537 G HN 0.614 nan 8.290 nan 0.000 0.496 538 I N 0.904 121.258 120.570 -0.359 0.000 2.752 538 I HA 0.406 4.572 4.170 -0.007 0.000 0.287 538 I C 0.707 176.704 176.117 -0.201 0.000 1.188 538 I CA 0.375 61.499 61.300 -0.294 0.000 1.427 538 I CB 0.860 38.610 38.000 -0.417 0.000 1.365 538 I HN 0.458 nan 8.210 nan 0.000 0.585 539 S N 5.030 120.658 115.700 -0.120 0.000 2.819 539 S HA 0.704 5.170 4.470 -0.007 0.000 0.299 539 S C -0.956 173.623 174.600 -0.035 0.000 1.192 539 S CA -0.591 57.569 58.200 -0.067 0.000 0.847 539 S CB 1.604 64.778 63.200 -0.043 0.000 1.224 539 S HN 0.380 nan 8.310 nan 0.000 0.537 540 I N 2.281 122.850 120.570 -0.001 0.000 2.377 540 I HA 0.482 4.648 4.170 -0.007 0.000 0.293 540 I C -0.699 175.477 176.117 0.098 0.000 0.987 540 I CA -0.382 60.937 61.300 0.032 0.000 1.185 540 I CB 1.718 39.723 38.000 0.008 0.000 1.341 540 I HN 0.419 nan 8.210 nan 0.000 0.455 541 L N 7.927 129.252 121.223 0.168 0.000 2.313 541 L HA 0.534 4.870 4.340 -0.007 0.000 0.283 541 L C -1.768 175.289 176.870 0.310 0.000 1.013 541 L CA -0.489 54.494 54.840 0.239 0.000 0.816 541 L CB 1.261 43.502 42.059 0.303 0.000 1.236 541 L HN 0.642 nan 8.230 nan 0.000 0.419 542 Y N 3.826 124.190 120.300 0.107 0.000 2.670 542 Y HA 0.480 5.026 4.550 -0.007 0.000 0.334 542 Y C -0.625 175.322 175.900 0.079 0.000 1.185 542 Y CA -1.036 57.119 58.100 0.091 0.000 1.053 542 Y CB 1.544 40.038 38.460 0.057 0.000 1.298 542 Y HN 0.692 nan 8.280 nan 0.000 0.459 543 R N 2.118 122.577 120.500 -0.069 0.000 2.486 543 R HA 0.501 4.837 4.340 -0.007 0.000 0.286 543 R C -1.215 175.202 176.300 0.195 0.000 0.999 543 R CA -0.979 55.144 56.100 0.038 0.000 0.993 543 R CB 0.923 31.180 30.300 -0.071 0.000 1.084 543 R HN 0.447 nan 8.270 nan 0.000 0.487 544 K N 3.430 123.910 120.400 0.134 0.000 2.504 544 K HA 0.008 4.324 4.320 -0.007 0.000 0.278 544 K C -1.665 175.014 176.600 0.131 0.000 1.025 544 K CA -0.701 55.661 56.287 0.125 0.000 1.093 544 K CB -0.274 32.271 32.500 0.076 0.000 0.873 544 K HN 0.555 nan 8.250 nan 0.000 0.483 670 S N -0.205 115.444 115.700 -0.085 0.000 2.732 670 S HA 0.803 5.269 4.470 -0.007 0.000 0.293 670 S C 0.641 175.204 174.600 -0.062 0.000 1.159 670 S CA 0.399 58.563 58.200 -0.059 0.000 0.847 670 S CB 1.445 64.617 63.200 -0.048 0.000 1.169 670 S HN 0.467 nan 8.310 nan 0.000 0.501 671 A N 1.199 124.010 122.820 -0.016 0.000 1.854 671 A HA 0.029 4.344 4.320 -0.007 0.000 0.214 671 A C 1.474 179.050 177.584 -0.012 0.000 1.192 671 A CA 1.894 53.950 52.037 0.032 0.000 0.611 671 A CB -1.131 17.976 19.000 0.178 0.000 0.832 671 A HN 0.816 nan 8.150 nan 0.000 0.442 672 D N 0.066 120.444 120.400 -0.037 0.000 2.219 672 D HA -0.108 4.528 4.640 -0.007 0.000 0.205 672 D C 1.388 177.630 176.300 -0.096 0.000 0.970 672 D CA 1.008 54.960 54.000 -0.080 0.000 0.851 672 D CB -0.392 40.355 40.800 -0.088 0.000 0.943 672 D HN 0.341 nan 8.370 nan 0.000 0.488 673 D N 0.654 120.997 120.400 -0.095 0.000 2.137 673 D HA -0.160 4.476 4.640 -0.007 0.000 0.189 673 D C 2.316 178.530 176.300 -0.143 0.000 0.998 673 D CA 0.573 54.509 54.000 -0.107 0.000 0.839 673 D CB -0.426 40.309 40.800 -0.108 0.000 0.962 673 D HN 0.160 nan 8.370 nan 0.000 0.446 674 L N 0.369 121.473 121.223 -0.199 0.000 1.997 674 L HA -0.288 4.048 4.340 -0.007 0.000 0.216 674 L C 2.482 179.161 176.870 -0.319 0.000 1.074 674 L CA 1.705 56.367 54.840 -0.296 0.000 0.763 674 L CB -0.386 41.400 42.059 -0.455 0.000 0.890 674 L HN 0.041 nan 8.230 nan 0.000 0.434 675 A N 0.160 122.802 122.820 -0.297 0.000 2.024 675 A HA -0.233 4.083 4.320 -0.007 0.000 0.220 675 A C 2.197 179.710 177.584 -0.119 0.000 1.164 675 A CA 1.995 53.893 52.037 -0.232 0.000 0.643 675 A CB -0.410 18.515 19.000 -0.124 0.000 0.806 675 A HN 0.629 nan 8.150 nan 0.000 0.451 676 K N -0.201 120.140 120.400 -0.099 0.000 2.128 676 K HA -0.016 4.300 4.320 -0.007 0.000 0.202 676 K C 1.020 177.590 176.600 -0.049 0.000 1.050 676 K CA 0.620 56.873 56.287 -0.057 0.000 0.966 676 K CB -0.421 32.051 32.500 -0.048 0.000 0.759 676 K HN 0.570 nan 8.250 nan 0.000 0.454 677 Q N 0.847 120.608 119.800 -0.064 0.000 2.396 677 Q HA 0.100 4.436 4.340 -0.007 0.000 0.221 677 Q C 0.791 176.772 176.000 -0.032 0.000 1.025 677 Q CA 0.333 56.112 55.803 -0.040 0.000 0.946 677 Q CB 1.086 29.800 28.738 -0.040 0.000 1.224 677 Q HN 0.063 nan 8.270 nan 0.000 0.539 678 T N -2.045 112.512 114.554 0.005 0.000 2.954 678 T HA 0.080 4.426 4.350 -0.007 0.000 0.252 678 T C 1.014 175.756 174.700 0.070 0.000 0.983 678 T CA 0.419 62.543 62.100 0.040 0.000 0.941 678 T CB -0.058 68.845 68.868 0.058 0.000 1.141 678 T HN 0.688 nan 8.240 nan 0.000 0.500 679 K N 0.894 121.330 120.400 0.059 0.000 2.057 679 K HA 0.067 4.383 4.320 -0.007 0.000 0.207 679 K C 0.468 177.137 176.600 0.116 0.000 1.049 679 K CA 0.918 57.253 56.287 0.079 0.000 0.931 679 K CB -0.336 32.202 32.500 0.064 0.000 0.714 679 K HN 0.389 nan 8.250 nan 0.000 0.440 680 I N 2.927 123.568 120.570 0.118 0.000 2.307 680 I HA 0.126 4.292 4.170 -0.007 0.000 0.289 680 I C -0.291 175.960 176.117 0.224 0.000 1.021 680 I CA -0.678 60.733 61.300 0.184 0.000 1.224 680 I CB 1.500 39.614 38.000 0.190 0.000 1.376 680 I HN 0.127 nan 8.210 nan 0.000 0.470 681 E N 6.078 126.444 120.200 0.276 0.000 2.404 681 E HA 0.262 4.607 4.350 -0.007 0.000 0.261 681 E C -1.338 175.421 176.600 0.265 0.000 1.074 681 E CA -0.061 56.536 56.400 0.329 0.000 0.917 681 E CB 0.815 30.759 29.700 0.407 0.000 0.965 681 E HN 0.509 nan 8.360 nan 0.000 0.433 682 Y N -1.625 118.752 120.300 0.129 0.000 2.544 682 Y HA 0.747 5.293 4.550 -0.007 0.000 0.342 682 Y C -0.257 175.681 175.900 0.063 0.000 1.062 682 Y CA -0.982 57.010 58.100 -0.180 0.000 1.023 682 Y CB 1.526 39.894 38.460 -0.153 0.000 1.308 682 Y HN 0.580 nan 8.280 nan 0.000 0.457 683 G N 0.137 108.987 108.800 0.082 0.000 2.606 683 G HA2 0.819 4.775 3.960 -0.007 0.000 0.300 683 G HA3 0.819 4.775 3.960 -0.007 0.000 0.300 683 G C -2.032 173.073 174.900 0.341 0.000 1.360 683 G CA -0.467 44.810 45.100 0.295 0.000 0.783 683 G HN 1.332 nan 8.290 nan 0.000 0.484 684 A N -1.272 121.747 122.820 0.333 0.000 2.564 684 A HA 0.805 5.121 4.320 -0.007 0.000 0.288 684 A C -0.725 177.076 177.584 0.362 0.000 1.164 684 A CA -0.524 51.669 52.037 0.259 0.000 0.712 684 A CB 1.185 20.294 19.000 0.182 0.000 1.303 684 A HN 1.487 nan 8.150 nan 0.000 0.418 685 V N 1.776 121.873 119.914 0.305 0.000 2.485 685 V HA 0.089 4.205 4.120 -0.007 0.000 0.287 685 V C 0.777 176.989 176.094 0.196 0.000 1.022 685 V CA 0.218 62.681 62.300 0.270 0.000 1.067 685 V CB 0.425 32.380 31.823 0.220 0.000 0.967 685 V HN 0.882 nan 8.190 nan 0.000 0.479 686 E N 4.456 124.762 120.200 0.177 0.000 2.415 686 E HA 0.013 4.358 4.350 -0.007 0.000 0.263 686 E C 0.210 176.890 176.600 0.134 0.000 0.995 686 E CA -0.092 56.399 56.400 0.152 0.000 0.915 686 E CB 0.212 29.984 29.700 0.119 0.000 0.951 686 E HN 0.787 nan 8.360 nan 0.000 0.449 687 D N 1.765 122.249 120.400 0.141 0.000 3.059 687 D HA -0.166 4.470 4.640 -0.007 0.000 0.220 687 D C 0.059 176.422 176.300 0.105 0.000 1.169 687 D CA 1.285 55.354 54.000 0.115 0.000 0.902 687 D CB -1.570 39.282 40.800 0.086 0.000 1.116 687 D HN 0.516 nan 8.370 nan 0.000 0.417 688 G N -1.050 107.812 108.800 0.104 0.000 2.522 688 G HA2 0.566 4.522 3.960 -0.007 0.000 0.304 688 G HA3 0.566 4.522 3.960 -0.007 0.000 0.304 688 G C 1.249 176.186 174.900 0.062 0.000 1.210 688 G CA 0.023 45.157 45.100 0.056 0.000 0.960 688 G HN 0.181 nan 8.290 nan 0.000 0.497 689 A N -0.493 122.335 122.820 0.013 0.000 1.940 689 A HA -0.052 4.264 4.320 -0.007 0.000 0.219 689 A C 2.456 180.062 177.584 0.037 0.000 1.176 689 A CA 2.589 54.637 52.037 0.019 0.000 0.631 689 A CB -1.033 17.949 19.000 -0.030 0.000 0.814 689 A HN 0.588 nan 8.150 nan 0.000 0.446 690 T N -0.323 114.249 114.554 0.030 0.000 2.652 690 T HA -0.172 4.174 4.350 -0.007 0.000 0.267 690 T C 2.011 176.875 174.700 0.274 0.000 1.039 690 T CA 1.666 63.812 62.100 0.076 0.000 1.153 690 T CB -0.256 68.643 68.868 0.051 0.000 0.863 690 T HN 0.308 nan 8.240 nan 0.000 0.428 691 M N 0.909 120.676 119.600 0.278 0.000 2.067 691 M HA -0.102 4.374 4.480 -0.007 0.000 0.260 691 M C 2.608 179.074 176.300 0.276 0.000 1.069 691 M CA 1.630 57.157 55.300 0.378 0.000 1.117 691 M CB -1.390 31.388 32.600 0.297 0.000 1.334 691 M HN 0.231 nan 8.290 nan 0.000 0.407 692 T N 0.522 115.161 114.554 0.141 0.000 2.778 692 T HA -0.211 4.135 4.350 -0.007 0.000 0.269 692 T C 1.414 176.093 174.700 -0.035 0.000 1.050 692 T CA 1.446 63.562 62.100 0.026 0.000 1.137 692 T CB -0.487 68.413 68.868 0.054 0.000 0.860 692 T HN 0.353 nan 8.240 nan 0.000 0.468 693 F N 1.081 120.942 119.950 -0.148 0.000 2.069 693 F HA -0.098 4.425 4.527 -0.007 0.000 0.298 693 F C 1.632 177.219 175.800 -0.355 0.000 1.113 693 F CA 1.344 59.160 58.000 -0.306 0.000 1.214 693 F CB -0.561 38.146 39.000 -0.488 0.000 0.978 693 F HN 0.166 nan 8.300 nan 0.000 0.474 694 F N 0.682 120.545 119.950 -0.144 0.000 2.186 694 F HA -0.086 4.436 4.527 -0.007 0.000 0.299 694 F C 2.464 177.898 175.800 -0.610 0.000 1.090 694 F CA 1.577 59.455 58.000 -0.204 0.000 1.307 694 F CB -1.008 38.128 39.000 0.226 0.000 1.019 694 F HN -0.101 nan 8.300 nan 0.000 0.489 695 K N 0.677 120.584 120.400 -0.821 0.000 2.032 695 K HA -0.248 4.068 4.320 -0.007 0.000 0.218 695 K C 1.960 178.055 176.600 -0.843 0.000 1.054 695 K CA 1.908 57.283 56.287 -1.519 0.000 0.941 695 K CB -0.012 31.929 32.500 -0.932 0.000 0.720 695 K HN 0.074 nan 8.250 nan 0.000 0.449 696 K N 0.345 120.416 120.400 -0.548 0.000 2.262 696 K HA 0.038 4.354 4.320 -0.007 0.000 0.200 696 K C 0.963 177.329 176.600 -0.389 0.000 1.049 696 K CA 0.123 56.176 56.287 -0.390 0.000 0.979 696 K CB 0.104 32.436 32.500 -0.279 0.000 0.773 696 K HN 0.067 nan 8.250 nan 0.000 0.474 697 S N 1.716 117.083 115.700 -0.555 0.000 2.573 697 S HA -0.057 4.409 4.470 -0.007 0.000 0.297 697 S C 0.878 175.353 174.600 -0.209 0.000 1.280 697 S CA 0.223 58.136 58.200 -0.478 0.000 1.061 697 S CB 0.405 63.254 63.200 -0.586 0.000 0.812 697 S HN 0.054 nan 8.310 nan 0.000 0.500 698 K N 3.532 123.848 120.400 -0.140 0.000 2.372 698 K HA 0.281 4.597 4.320 -0.007 0.000 0.200 698 K C 0.025 176.608 176.600 -0.030 0.000 1.022 698 K CA 0.031 56.277 56.287 -0.069 0.000 1.125 698 K CB -0.069 32.391 32.500 -0.067 0.000 0.855 698 K HN 0.595 nan 8.250 nan 0.000 0.524 699 I N 0.584 121.149 120.570 -0.008 0.000 2.581 699 I HA -0.032 4.134 4.170 -0.007 0.000 0.288 699 I C 1.925 178.041 176.117 -0.001 0.000 1.047 699 I CA -0.002 61.297 61.300 -0.002 0.000 1.374 699 I CB 1.504 39.523 38.000 0.033 0.000 1.423 699 I HN -0.027 nan 8.210 nan 0.000 0.549 700 S N 2.721 118.394 115.700 -0.043 0.000 2.338 700 S HA -0.153 4.312 4.470 -0.007 0.000 0.218 700 S C 1.785 176.378 174.600 -0.011 0.000 1.032 700 S CA 2.115 60.305 58.200 -0.017 0.000 0.999 700 S CB -0.155 63.026 63.200 -0.032 0.000 0.905 700 S HN 0.816 nan 8.310 nan 0.000 0.439 701 T N 0.723 115.201 114.554 -0.127 0.000 2.929 701 T HA -0.017 4.329 4.350 -0.007 0.000 0.271 701 T C 1.245 175.984 174.700 0.066 0.000 1.085 701 T CA 1.230 63.261 62.100 -0.116 0.000 1.125 701 T CB -0.346 68.362 68.868 -0.267 0.000 0.874 701 T HN 0.489 nan 8.240 nan 0.000 0.494 702 Y N 1.141 121.542 120.300 0.170 0.000 2.301 702 Y HA 0.149 4.695 4.550 -0.007 0.000 0.295 702 Y C 2.314 178.418 175.900 0.340 0.000 1.119 702 Y CA -0.489 57.800 58.100 0.315 0.000 1.162 702 Y CB -0.996 37.604 38.460 0.232 0.000 1.046 702 Y HN 0.186 nan 8.280 nan 0.000 0.538 703 D N 0.072 120.675 120.400 0.339 0.000 2.149 703 D HA -0.160 4.476 4.640 -0.007 0.000 0.198 703 D C 2.208 178.713 176.300 0.341 0.000 0.990 703 D CA 1.188 55.369 54.000 0.302 0.000 0.839 703 D CB 0.139 41.042 40.800 0.171 0.000 0.948 703 D HN -0.077 nan 8.370 nan 0.000 0.460 704 K N -0.206 120.345 120.400 0.252 0.000 2.032 704 K HA -0.147 4.169 4.320 -0.007 0.000 0.209 704 K C 2.168 178.935 176.600 0.278 0.000 1.048 704 K CA 1.076 57.491 56.287 0.214 0.000 0.927 704 K CB -0.299 32.282 32.500 0.136 0.000 0.712 704 K HN 0.328 nan 8.250 nan 0.000 0.441 705 M N -0.605 119.196 119.600 0.335 0.000 2.159 705 M HA -0.189 4.287 4.480 -0.007 0.000 0.263 705 M C 2.033 178.548 176.300 0.358 0.000 1.063 705 M CA 1.376 56.899 55.300 0.371 0.000 1.110 705 M CB -0.389 32.363 32.600 0.253 0.000 1.374 705 M HN 0.385 nan 8.290 nan 0.000 0.411 706 W N 1.363 122.772 121.300 0.182 0.000 2.358 706 W HA -0.223 4.433 4.660 -0.007 0.000 0.303 706 W C 2.082 178.670 176.519 0.115 0.000 1.208 706 W CA 1.609 59.040 57.345 0.145 0.000 1.274 706 W CB -0.327 29.258 29.460 0.208 0.000 1.138 706 W HN 0.220 nan 8.180 nan 0.000 0.515 707 A N 0.949 123.737 122.820 -0.054 0.000 1.892 707 A HA -0.276 4.040 4.320 -0.007 0.000 0.218 707 A C 1.924 179.414 177.584 -0.157 0.000 1.188 707 A CA 1.863 53.782 52.037 -0.197 0.000 0.631 707 A CB -1.679 17.331 19.000 0.017 0.000 0.822 707 A HN 0.489 nan 8.150 nan 0.000 0.447 708 F N 0.300 120.176 119.950 -0.123 0.000 2.046 708 F HA -0.236 4.287 4.527 -0.007 0.000 0.297 708 F C 2.341 177.987 175.800 -0.257 0.000 1.123 708 F CA 2.444 60.353 58.000 -0.153 0.000 1.199 708 F CB -0.372 38.573 39.000 -0.091 0.000 0.972 708 F HN 0.183 nan 8.300 nan 0.000 0.474 709 M N -0.503 118.944 119.600 -0.255 0.000 2.159 709 M HA -0.199 4.277 4.480 -0.007 0.000 0.263 709 M C 2.286 178.336 176.300 -0.415 0.000 1.063 709 M CA 1.679 56.768 55.300 -0.351 0.000 1.110 709 M CB -0.574 31.966 32.600 -0.101 0.000 1.374 709 M HN 0.098 nan 8.290 nan 0.000 0.411 710 S N 0.552 115.913 115.700 -0.566 0.000 2.356 710 S HA -0.140 4.326 4.470 -0.007 0.000 0.223 710 S C 2.068 176.413 174.600 -0.425 0.000 1.032 710 S CA 1.833 59.638 58.200 -0.659 0.000 1.005 710 S CB -0.432 62.120 63.200 -1.081 0.000 0.867 710 S HN 0.657 nan 8.310 nan 0.000 0.449 711 S N 1.206 116.666 115.700 -0.400 0.000 2.419 711 S HA 0.008 4.474 4.470 -0.007 0.000 0.233 711 S C 1.271 175.684 174.600 -0.312 0.000 1.016 711 S CA 0.674 58.691 58.200 -0.305 0.000 0.974 711 S CB -0.178 62.868 63.200 -0.256 0.000 0.786 711 S HN 0.363 nan 8.310 nan 0.000 0.492 712 R N 0.215 120.466 120.500 -0.413 0.000 2.791 712 R HA 0.420 4.756 4.340 -0.007 0.000 0.357 712 R C 1.562 177.703 176.300 -0.265 0.000 1.173 712 R CA -0.287 55.591 56.100 -0.370 0.000 1.060 712 R CB 0.114 30.078 30.300 -0.561 0.000 1.406 712 R HN 0.323 nan 8.270 nan 0.000 0.580 713 R N 0.977 121.349 120.500 -0.214 0.000 2.112 713 R HA -0.211 4.125 4.340 -0.007 0.000 0.242 713 R C 1.560 177.810 176.300 -0.084 0.000 1.137 713 R CA 1.971 57.988 56.100 -0.138 0.000 0.944 713 R CB 0.223 30.453 30.300 -0.117 0.000 0.857 713 R HN 0.265 nan 8.270 nan 0.000 0.435 714 Q N -0.589 119.161 119.800 -0.084 0.000 2.297 714 Q HA -0.045 4.291 4.340 -0.007 0.000 0.204 714 Q C 1.876 177.840 176.000 -0.059 0.000 0.962 714 Q CA 1.580 57.348 55.803 -0.058 0.000 0.879 714 Q CB 0.250 28.955 28.738 -0.056 0.000 0.947 714 Q HN 0.450 nan 8.270 nan 0.000 0.462 715 S N -0.463 115.190 115.700 -0.079 0.000 2.475 715 S HA 0.088 4.554 4.470 -0.007 0.000 0.224 715 S C 1.993 176.558 174.600 -0.057 0.000 1.042 715 S CA 0.173 58.328 58.200 -0.074 0.000 0.935 715 S CB -0.039 63.109 63.200 -0.086 0.000 0.801 715 S HN 0.078 nan 8.310 nan 0.000 0.509 716 V N 1.391 121.278 119.914 -0.046 0.000 2.672 716 V HA 0.333 4.448 4.120 -0.007 0.000 0.242 716 V C 0.729 176.909 176.094 0.142 0.000 1.059 716 V CA 0.481 62.812 62.300 0.052 0.000 1.081 716 V CB -0.218 31.559 31.823 -0.076 0.000 0.752 716 V HN 0.388 nan 8.190 nan 0.000 0.472 717 L N 0.523 121.794 121.223 0.079 0.000 2.349 717 L HA 0.339 4.675 4.340 -0.007 0.000 0.275 717 L C -0.220 176.718 176.870 0.113 0.000 1.115 717 L CA 0.115 55.037 54.840 0.137 0.000 0.820 717 L CB 1.287 43.407 42.059 0.102 0.000 1.135 717 L HN -0.015 nan 8.230 nan 0.000 0.445 718 V N 2.853 122.874 119.914 0.179 0.000 3.096 718 V HA 0.242 4.358 4.120 -0.007 0.000 0.319 718 V C 0.603 176.773 176.094 0.127 0.000 1.082 718 V CA -0.426 61.943 62.300 0.114 0.000 1.022 718 V CB 2.178 34.076 31.823 0.126 0.000 1.103 718 V HN 0.723 nan 8.190 nan 0.000 0.455 719 K N 0.855 121.304 120.400 0.082 0.000 2.354 719 K HA 0.273 4.589 4.320 -0.007 0.000 0.194 719 K C 0.115 176.785 176.600 0.116 0.000 1.038 719 K CA 0.507 56.849 56.287 0.092 0.000 1.052 719 K CB 0.409 32.943 32.500 0.058 0.000 0.861 719 K HN 0.864 nan 8.250 nan 0.000 0.535 720 S N -1.936 113.836 115.700 0.120 0.000 2.611 720 S HA 0.322 4.788 4.470 -0.007 0.000 0.268 720 S C 0.027 174.724 174.600 0.162 0.000 1.156 720 S CA -0.968 57.318 58.200 0.145 0.000 0.817 720 S CB 0.839 64.103 63.200 0.106 0.000 1.122 720 S HN -0.115 nan 8.310 nan 0.000 0.466 721 N N 1.870 120.697 118.700 0.212 0.000 2.043 721 N HA -0.142 4.593 4.740 -0.007 0.000 0.193 721 N C 1.691 177.252 175.510 0.084 0.000 1.037 721 N CA 2.076 55.285 53.050 0.265 0.000 0.851 721 N CB -0.531 38.117 38.487 0.268 0.000 1.027 721 N HN 0.804 nan 8.380 nan 0.000 0.422 722 E N 0.867 121.105 120.200 0.064 0.000 2.118 722 E HA -0.225 4.121 4.350 -0.007 0.000 0.195 722 E C 1.718 178.278 176.600 -0.067 0.000 0.992 722 E CA 0.918 57.327 56.400 0.015 0.000 0.804 722 E CB -0.545 29.177 29.700 0.035 0.000 0.741 722 E HN 0.603 nan 8.360 nan 0.000 0.458 723 E N 1.227 121.379 120.200 -0.080 0.000 2.077 723 E HA -0.134 4.212 4.350 -0.007 0.000 0.193 723 E C 2.207 178.632 176.600 -0.292 0.000 0.989 723 E CA 1.293 57.611 56.400 -0.136 0.000 0.800 723 E CB -0.351 29.298 29.700 -0.086 0.000 0.746 723 E HN 0.314 nan 8.360 nan 0.000 0.452 724 G N 1.192 109.679 108.800 -0.523 0.000 2.421 724 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.216 724 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.216 724 G C 1.598 176.040 174.900 -0.764 0.000 1.171 724 G CA 0.950 45.319 45.100 -1.219 0.000 0.775 724 G HN 0.254 nan 8.290 nan 0.000 0.543 725 I N 1.144 121.452 120.570 -0.436 0.000 2.163 725 I HA -0.266 3.900 4.170 -0.007 0.000 0.243 725 I C 2.972 179.032 176.117 -0.095 0.000 1.085 725 I CA 1.953 63.182 61.300 -0.118 0.000 1.347 725 I CB -0.278 37.724 38.000 0.004 0.000 1.044 725 I HN 0.363 nan 8.210 nan 0.000 0.408 726 Q N 1.232 120.962 119.800 -0.117 0.000 2.224 726 Q HA -0.234 4.102 4.340 -0.007 0.000 0.203 726 Q C 2.093 178.023 176.000 -0.118 0.000 0.970 726 Q CA 1.487 57.235 55.803 -0.091 0.000 0.865 726 Q CB -0.328 28.364 28.738 -0.076 0.000 0.922 726 Q HN 0.252 nan 8.270 nan 0.000 0.445 727 R N -0.153 120.233 120.500 -0.191 0.000 2.189 727 R HA 0.024 4.360 4.340 -0.007 0.000 0.218 727 R C 1.584 177.817 176.300 -0.111 0.000 1.074 727 R CA 1.146 57.092 56.100 -0.256 0.000 0.991 727 R CB -0.339 29.646 30.300 -0.526 0.000 0.883 727 R HN 0.264 nan 8.270 nan 0.000 0.457 728 V N 0.062 119.982 119.914 0.010 0.000 2.346 728 V HA -0.115 4.001 4.120 -0.007 0.000 0.244 728 V C 1.965 178.037 176.094 -0.038 0.000 1.037 728 V CA 1.343 63.692 62.300 0.081 0.000 1.029 728 V CB -0.296 31.590 31.823 0.105 0.000 0.663 728 V HN 0.228 nan 8.190 nan 0.000 0.454 729 L N -0.370 120.829 121.223 -0.041 0.000 2.131 729 L HA -0.167 4.169 4.340 -0.007 0.000 0.210 729 L C 2.465 179.306 176.870 -0.048 0.000 1.092 729 L CA 2.156 56.969 54.840 -0.046 0.000 0.759 729 L CB -0.619 41.420 42.059 -0.033 0.000 0.903 729 L HN 0.321 nan 8.230 nan 0.000 0.435 730 T N -2.558 111.964 114.554 -0.053 0.000 2.983 730 T HA 0.046 4.392 4.350 -0.007 0.000 0.250 730 T C 1.104 175.780 174.700 -0.040 0.000 1.037 730 T CA 0.763 62.833 62.100 -0.050 0.000 1.142 730 T CB 0.232 69.060 68.868 -0.067 0.000 0.876 730 T HN 0.243 nan 8.240 nan 0.000 0.455 731 S N 0.216 115.894 115.700 -0.037 0.000 2.713 731 S HA 0.378 4.844 4.470 -0.007 0.000 0.296 731 S C -1.268 173.347 174.600 0.026 0.000 1.114 731 S CA -0.632 57.566 58.200 -0.003 0.000 0.997 731 S CB 1.200 64.389 63.200 -0.017 0.000 1.249 731 S HN 0.195 nan 8.310 nan 0.000 0.534 732 D N 0.729 121.181 120.400 0.086 0.000 2.505 732 D HA 0.339 4.975 4.640 -0.007 0.000 0.242 732 D C -1.747 174.697 176.300 0.239 0.000 1.136 732 D CA -0.141 53.923 54.000 0.107 0.000 0.954 732 D CB -0.174 40.701 40.800 0.126 0.000 1.002 732 D HN 0.384 nan 8.370 nan 0.000 0.512 733 Y N 1.533 121.845 120.300 0.021 0.000 2.396 733 Y HA 0.587 5.133 4.550 -0.007 0.000 0.332 733 Y C -1.326 174.705 175.900 0.219 0.000 1.034 733 Y CA -1.171 57.013 58.100 0.140 0.000 1.057 733 Y CB 1.673 40.179 38.460 0.077 0.000 1.220 733 Y HN 0.256 nan 8.280 nan 0.000 0.440 734 A N 6.225 129.015 122.820 -0.050 0.000 2.260 734 A HA 0.520 4.836 4.320 -0.007 0.000 0.308 734 A C -1.733 175.736 177.584 -0.192 0.000 1.254 734 A CA -0.371 51.732 52.037 0.109 0.000 0.874 734 A CB -0.136 18.961 19.000 0.163 0.000 1.153 734 A HN 0.603 nan 8.150 nan 0.000 0.527 735 F N 3.469 123.356 119.950 -0.105 0.000 2.405 735 F HA 0.470 4.993 4.527 -0.007 0.000 0.355 735 F C -0.309 175.534 175.800 0.071 0.000 1.121 735 F CA -1.305 56.697 58.000 0.002 0.000 1.112 735 F CB 0.946 40.072 39.000 0.210 0.000 1.126 735 F HN 0.439 nan 8.300 nan 0.000 0.481 736 L N 8.519 129.574 121.223 -0.280 0.000 2.385 736 L HA 0.282 4.618 4.340 -0.007 0.000 0.285 736 L C -0.045 176.484 176.870 -0.569 0.000 1.125 736 L CA -0.033 54.648 54.840 -0.265 0.000 0.890 736 L CB -0.272 41.782 42.059 -0.009 0.000 1.251 736 L HN 0.688 nan 8.230 nan 0.000 0.445 737 M N 0.527 119.849 119.600 -0.462 0.000 2.691 737 M HA 0.561 5.037 4.480 -0.007 0.000 0.293 737 M C -0.952 175.270 176.300 -0.130 0.000 1.259 737 M CA -0.938 54.135 55.300 -0.378 0.000 0.827 737 M CB 1.837 34.221 32.600 -0.359 0.000 1.753 737 M HN 0.140 nan 8.290 nan 0.000 0.465 738 E N 1.386 121.554 120.200 -0.052 0.000 2.324 738 E HA 0.109 4.455 4.350 -0.007 0.000 0.271 738 E C 0.738 177.360 176.600 0.035 0.000 1.028 738 E CA 0.161 56.546 56.400 -0.026 0.000 0.890 738 E CB 1.013 30.730 29.700 0.028 0.000 1.004 738 E HN 0.878 nan 8.360 nan 0.000 0.431 739 S N 2.514 118.201 115.700 -0.022 0.000 2.389 739 S HA -0.327 4.139 4.470 -0.007 0.000 0.231 739 S C 1.986 176.644 174.600 0.097 0.000 1.052 739 S CA 2.103 60.310 58.200 0.013 0.000 1.053 739 S CB -0.642 62.525 63.200 -0.055 0.000 0.886 739 S HN 0.645 nan 8.310 nan 0.000 0.456 740 T N 1.465 116.073 114.554 0.090 0.000 2.699 740 T HA -0.128 4.218 4.350 -0.007 0.000 0.268 740 T C 1.783 176.799 174.700 0.527 0.000 1.036 740 T CA 2.250 64.476 62.100 0.209 0.000 1.147 740 T CB -1.068 67.894 68.868 0.157 0.000 0.862 740 T HN 0.714 nan 8.240 nan 0.000 0.446 741 T N 1.321 116.145 114.554 0.450 0.000 2.978 741 T HA 0.213 4.559 4.350 -0.007 0.000 0.262 741 T C 1.894 176.837 174.700 0.405 0.000 1.063 741 T CA 0.525 62.899 62.100 0.457 0.000 1.140 741 T CB -0.137 68.956 68.868 0.374 0.000 0.886 741 T HN 0.344 nan 8.240 nan 0.000 0.470 742 I N 1.345 122.098 120.570 0.304 0.000 2.127 742 I HA -0.209 3.957 4.170 -0.007 0.000 0.241 742 I C 2.781 179.059 176.117 0.270 0.000 1.075 742 I CA 1.517 62.966 61.300 0.248 0.000 1.334 742 I CB -0.310 37.790 38.000 0.167 0.000 1.040 742 I HN 0.303 nan 8.210 nan 0.000 0.405 743 E N 0.412 120.795 120.200 0.304 0.000 2.187 743 E HA -0.300 4.046 4.350 -0.007 0.000 0.199 743 E C 2.076 178.951 176.600 0.459 0.000 1.004 743 E CA 1.525 58.124 56.400 0.333 0.000 0.813 743 E CB -0.093 29.789 29.700 0.304 0.000 0.736 743 E HN 0.447 nan 8.360 nan 0.000 0.468 744 F N 0.047 120.210 119.950 0.355 0.000 2.118 744 F HA -0.117 4.406 4.527 -0.007 0.000 0.293 744 F C 2.028 177.847 175.800 0.032 0.000 1.102 744 F CA 1.086 59.117 58.000 0.051 0.000 1.247 744 F CB -0.402 38.410 39.000 -0.313 0.000 1.017 744 F HN -0.152 nan 8.300 nan 0.000 0.475 745 V N -0.112 119.840 119.914 0.064 0.000 2.515 745 V HA -0.269 3.847 4.120 -0.007 0.000 0.250 745 V C 2.300 178.370 176.094 -0.039 0.000 1.058 745 V CA 2.275 64.556 62.300 -0.031 0.000 1.064 745 V CB -1.048 30.862 31.823 0.145 0.000 0.675 745 V HN 0.441 nan 8.190 nan 0.000 0.461 746 T N 0.695 115.272 114.554 0.039 0.000 2.746 746 T HA -0.223 4.123 4.350 -0.007 0.000 0.267 746 T C 1.560 176.260 174.700 0.001 0.000 1.039 746 T CA 1.725 63.851 62.100 0.044 0.000 1.142 746 T CB -0.274 68.645 68.868 0.086 0.000 0.866 746 T HN 0.766 nan 8.240 nan 0.000 0.444 747 Q N 0.109 119.893 119.800 -0.026 0.000 2.282 747 Q HA 0.170 4.506 4.340 -0.007 0.000 0.205 747 Q C 1.082 177.011 176.000 -0.119 0.000 0.915 747 Q CA 0.073 55.850 55.803 -0.043 0.000 0.949 747 Q CB 0.286 29.028 28.738 0.006 0.000 1.035 747 Q HN 0.301 nan 8.270 nan 0.000 0.484 748 R N -0.078 120.322 120.500 -0.167 0.000 2.507 748 R HA 0.207 4.543 4.340 -0.007 0.000 0.230 748 R C 0.035 176.274 176.300 -0.102 0.000 0.897 748 R CA 0.051 56.038 56.100 -0.188 0.000 1.006 748 R CB 0.255 30.344 30.300 -0.351 0.000 1.341 748 R HN 0.144 nan 8.270 nan 0.000 0.604 749 N N 0.281 118.940 118.700 -0.068 0.000 2.399 749 N HA 0.090 4.826 4.740 -0.007 0.000 0.284 749 N C -0.262 175.243 175.510 -0.009 0.000 1.025 749 N CA -0.348 52.685 53.050 -0.029 0.000 0.885 749 N CB 1.605 40.083 38.487 -0.015 0.000 1.339 749 N HN -0.111 nan 8.380 nan 0.000 0.487 750 C N 2.598 121.896 119.300 -0.003 0.000 2.613 750 C HA 0.260 4.716 4.460 -0.007 0.000 0.273 750 C C 1.757 176.758 174.990 0.018 0.000 1.304 750 C CA -0.253 58.770 59.018 0.008 0.000 1.702 750 C CB -1.558 26.185 27.740 0.005 0.000 1.792 750 C HN 0.636 nan 8.230 nan 0.000 0.588 751 N N 0.433 119.144 118.700 0.018 0.000 2.325 751 N HA 0.214 4.950 4.740 -0.007 0.000 0.182 751 N C 0.006 175.537 175.510 0.036 0.000 1.088 751 N CA 0.509 53.572 53.050 0.022 0.000 0.879 751 N CB 0.217 38.710 38.487 0.010 0.000 0.983 751 N HN 0.452 nan 8.380 nan 0.000 0.471 752 L N 0.393 121.642 121.223 0.044 0.000 2.329 752 L HA 0.482 4.818 4.340 -0.007 0.000 0.279 752 L C 0.236 177.157 176.870 0.086 0.000 1.014 752 L CA -0.646 54.235 54.840 0.069 0.000 0.814 752 L CB 1.940 44.041 42.059 0.071 0.000 1.257 752 L HN -0.066 nan 8.230 nan 0.000 0.424 753 T N -1.025 113.599 114.554 0.117 0.000 2.906 753 T HA 0.351 4.697 4.350 -0.007 0.000 0.295 753 T C -0.803 173.973 174.700 0.126 0.000 1.075 753 T CA -0.830 61.336 62.100 0.110 0.000 1.005 753 T CB 2.149 71.077 68.868 0.099 0.000 1.136 753 T HN 0.594 nan 8.240 nan 0.000 0.498 754 Q N 0.892 120.750 119.800 0.096 0.000 2.261 754 Q HA 0.529 4.865 4.340 -0.007 0.000 0.252 754 Q C -1.343 174.691 176.000 0.057 0.000 0.915 754 Q CA -0.740 55.113 55.803 0.083 0.000 0.915 754 Q CB 0.768 29.546 28.738 0.066 0.000 1.204 754 Q HN 0.629 nan 8.270 nan 0.000 0.421 755 I N 3.576 124.172 120.570 0.042 0.000 2.362 755 I HA 0.477 4.642 4.170 -0.007 0.000 0.289 755 I C 0.404 176.514 176.117 -0.012 0.000 0.994 755 I CA 0.736 62.036 61.300 0.000 0.000 1.158 755 I CB 1.489 39.465 38.000 -0.040 0.000 1.315 755 I HN 0.875 nan 8.210 nan 0.000 0.451 756 G N 3.979 112.770 108.800 -0.015 0.000 2.741 756 G HA2 0.074 4.030 3.960 -0.007 0.000 0.222 756 G HA3 0.074 4.030 3.960 -0.007 0.000 0.222 756 G C 0.113 175.006 174.900 -0.013 0.000 1.364 756 G CA -0.427 44.664 45.100 -0.015 0.000 0.866 756 G HN 0.986 nan 8.290 nan 0.000 0.555 757 G N -1.369 107.421 108.800 -0.016 0.000 2.695 757 G HA2 0.684 4.640 3.960 -0.007 0.000 0.213 757 G HA3 0.684 4.640 3.960 -0.007 0.000 0.213 757 G C 0.436 175.308 174.900 -0.046 0.000 1.406 757 G CA -0.584 44.499 45.100 -0.028 0.000 1.049 757 G HN 1.046 nan 8.290 nan 0.000 0.573 758 L N -0.342 120.840 121.223 -0.069 0.000 2.452 758 L HA 0.243 4.579 4.340 -0.007 0.000 0.267 758 L C 0.935 177.733 176.870 -0.121 0.000 1.188 758 L CA -0.298 54.473 54.840 -0.116 0.000 0.821 758 L CB 0.991 42.968 42.059 -0.137 0.000 1.102 758 L HN 0.307 nan 8.230 nan 0.000 0.470 759 I N -0.156 120.282 120.570 -0.219 0.000 3.939 759 I HA 0.056 4.222 4.170 -0.007 0.000 0.313 759 I C 0.182 176.025 176.117 -0.456 0.000 1.274 759 I CA 0.562 61.693 61.300 -0.282 0.000 1.301 759 I CB 0.145 37.922 38.000 -0.372 0.000 1.105 759 I HN 0.788 nan 8.210 nan 0.000 0.427 760 D N -2.043 118.033 120.400 -0.540 0.000 2.752 760 D HA 0.297 4.933 4.640 -0.007 0.000 0.313 760 D C -0.692 175.400 176.300 -0.347 0.000 1.225 760 D CA -0.672 53.014 54.000 -0.523 0.000 0.976 760 D CB 1.208 41.376 40.800 -1.053 0.000 1.443 760 D HN -0.251 nan 8.370 nan 0.000 0.515 761 S N -0.789 114.749 115.700 -0.269 0.000 2.456 761 S HA 0.545 5.011 4.470 -0.007 0.000 0.316 761 S C -0.049 174.406 174.600 -0.241 0.000 1.089 761 S CA -0.460 57.606 58.200 -0.223 0.000 1.101 761 S CB 1.018 64.126 63.200 -0.154 0.000 0.995 761 S HN 0.500 nan 8.310 nan 0.000 0.468 762 K N 3.999 124.231 120.400 -0.281 0.000 3.934 762 K HA 0.778 5.094 4.320 -0.007 0.000 0.239 762 K C 0.249 176.651 176.600 -0.329 0.000 1.230 762 K CA 0.755 56.861 56.287 -0.301 0.000 1.588 762 K CB -0.108 32.187 32.500 -0.342 0.000 2.333 762 K HN 1.041 nan 8.250 nan 0.000 0.482 763 G N 0.085 108.608 108.800 -0.461 0.000 2.907 763 G HA2 -0.082 3.874 3.960 -0.007 0.000 0.686 763 G HA3 -0.082 3.874 3.960 -0.007 0.000 0.686 763 G C -1.522 173.076 174.900 -0.504 0.000 1.115 763 G CA -0.583 44.212 45.100 -0.509 0.000 0.760 763 G HN 0.162 nan 8.290 nan 0.000 0.620 764 Y N 0.480 120.463 120.300 -0.528 0.000 2.342 764 Y HA 0.715 5.261 4.550 -0.006 0.000 0.334 764 Y C 1.119 176.585 175.900 -0.724 0.000 1.067 764 Y CA -0.529 57.182 58.100 -0.648 0.000 1.128 764 Y CB 1.992 39.967 38.460 -0.809 0.000 1.200 764 Y HN 0.943 nan 8.280 nan 0.000 0.464 765 G N 1.044 109.735 108.800 -0.183 0.000 2.498 765 G HA2 0.533 4.489 3.960 -0.007 0.000 0.312 765 G HA3 0.533 4.489 3.960 -0.007 0.000 0.312 765 G C -1.308 173.944 174.900 0.586 0.000 1.230 765 G CA -0.886 44.315 45.100 0.169 0.000 0.968 765 G HN 0.451 nan 8.290 nan 0.000 0.481 766 V N 0.359 120.626 119.914 0.587 0.000 2.763 766 V HA 0.437 4.553 4.120 -0.007 0.000 0.306 766 V C 1.282 177.546 176.094 0.283 0.000 1.059 766 V CA 0.743 63.260 62.300 0.363 0.000 1.138 766 V CB 1.067 32.999 31.823 0.182 0.000 0.940 766 V HN 0.917 nan 8.190 nan 0.000 0.489 767 G N 2.488 111.328 108.800 0.067 0.000 2.410 767 G HA2 0.654 4.610 3.960 -0.007 0.000 0.330 767 G HA3 0.654 4.610 3.960 -0.007 0.000 0.330 767 G C -0.484 174.269 174.900 -0.246 0.000 1.142 767 G CA -0.181 44.735 45.100 -0.306 0.000 0.902 767 G HN 0.885 nan 8.290 nan 0.000 0.491 768 T N 1.008 115.368 114.554 -0.323 0.000 3.047 768 T HA 0.558 4.904 4.350 -0.007 0.000 0.340 768 T C -3.056 171.519 174.700 -0.209 0.000 1.421 768 T CA -1.078 60.903 62.100 -0.198 0.000 1.090 768 T CB 2.268 71.077 68.868 -0.099 0.000 1.292 768 T HN 0.353 nan 8.240 nan 0.000 0.480 769 P HA 0.118 nan 4.420 nan 0.000 0.266 769 P C 0.128 177.370 177.300 -0.097 0.000 1.193 769 P CA -0.400 62.601 63.100 -0.165 0.000 0.770 769 P CB 0.189 31.818 31.700 -0.119 0.000 0.836 770 M N 2.585 122.115 119.600 -0.117 0.000 2.274 770 M HA 0.124 4.600 4.480 -0.007 0.000 0.377 770 M C 1.071 177.361 176.300 -0.018 0.000 1.428 770 M CA 1.448 56.703 55.300 -0.075 0.000 0.907 770 M CB -1.554 31.006 32.600 -0.068 0.000 1.974 770 M HN 0.696 nan 8.290 nan 0.000 0.479 771 G N 4.146 112.932 108.800 -0.025 0.000 2.370 771 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.293 771 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.293 771 G C -0.022 174.876 174.900 -0.003 0.000 0.992 771 G CA 0.454 45.547 45.100 -0.012 0.000 1.247 771 G HN 1.140 nan 8.290 nan 0.000 0.505 772 S N 1.193 116.895 115.700 0.002 0.000 2.585 772 S HA 0.710 5.176 4.470 -0.007 0.000 0.277 772 S C 0.205 174.775 174.600 -0.049 0.000 1.241 772 S CA -0.850 57.363 58.200 0.022 0.000 1.041 772 S CB 1.476 64.736 63.200 0.101 0.000 0.987 772 S HN 0.193 nan 8.310 nan 0.000 0.512 773 P HA -0.090 nan 4.420 nan 0.000 0.221 773 P C 0.365 177.463 177.300 -0.336 0.000 1.145 773 P CA 1.346 64.251 63.100 -0.325 0.000 0.795 773 P CB -0.108 31.250 31.700 -0.570 0.000 0.775 774 Y N -0.370 119.894 120.300 -0.060 0.000 2.397 774 Y HA 0.143 4.689 4.550 -0.006 0.000 0.292 774 Y C 2.972 178.836 175.900 -0.061 0.000 1.115 774 Y CA 0.226 58.277 58.100 -0.082 0.000 1.208 774 Y CB -0.796 37.578 38.460 -0.143 0.000 1.046 774 Y HN -0.210 nan 8.280 nan 0.000 0.552 775 R N 1.086 121.643 120.500 0.095 0.000 2.115 775 R HA -0.251 4.085 4.340 -0.007 0.000 0.239 775 R C 1.135 177.468 176.300 0.055 0.000 1.133 775 R CA 2.674 58.810 56.100 0.060 0.000 0.935 775 R CB -0.440 29.881 30.300 0.035 0.000 0.853 775 R HN 0.310 nan 8.270 nan 0.000 0.433 776 D N -0.235 120.185 120.400 0.034 0.000 2.178 776 D HA -0.117 4.518 4.640 -0.007 0.000 0.201 776 D C 1.810 178.134 176.300 0.039 0.000 0.980 776 D CA 1.220 55.239 54.000 0.031 0.000 0.842 776 D CB 0.032 40.839 40.800 0.012 0.000 0.948 776 D HN 0.157 nan 8.370 nan 0.000 0.472 777 K N 0.211 120.636 120.400 0.042 0.000 2.026 777 K HA -0.009 4.307 4.320 -0.007 0.000 0.208 777 K C 1.945 178.589 176.600 0.074 0.000 1.048 777 K CA 0.624 56.945 56.287 0.057 0.000 0.929 777 K CB -0.285 32.257 32.500 0.069 0.000 0.713 777 K HN 0.179 nan 8.250 nan 0.000 0.439 778 I N 0.247 120.865 120.570 0.079 0.000 2.226 778 I HA -0.306 3.860 4.170 -0.007 0.000 0.245 778 I C 1.993 178.163 176.117 0.088 0.000 1.100 778 I CA 1.323 62.672 61.300 0.082 0.000 1.374 778 I CB -0.440 37.596 38.000 0.061 0.000 1.057 778 I HN 0.165 nan 8.210 nan 0.000 0.413 779 T N 1.120 115.725 114.554 0.085 0.000 2.684 779 T HA -0.158 4.188 4.350 -0.007 0.000 0.267 779 T C 1.894 176.638 174.700 0.073 0.000 1.036 779 T CA 1.589 63.740 62.100 0.086 0.000 1.148 779 T CB -0.299 68.613 68.868 0.073 0.000 0.863 779 T HN 0.247 nan 8.240 nan 0.000 0.436 780 I N 1.207 121.814 120.570 0.061 0.000 2.226 780 I HA -0.189 3.977 4.170 -0.007 0.000 0.245 780 I C 2.869 179.021 176.117 0.058 0.000 1.100 780 I CA 1.110 62.442 61.300 0.053 0.000 1.374 780 I CB -0.498 37.528 38.000 0.044 0.000 1.057 780 I HN 0.187 nan 8.210 nan 0.000 0.413 781 A N 1.184 124.044 122.820 0.067 0.000 1.877 781 A HA -0.180 4.136 4.320 -0.007 0.000 0.216 781 A C 2.328 179.953 177.584 0.069 0.000 1.186 781 A CA 1.546 53.624 52.037 0.067 0.000 0.620 781 A CB -0.854 18.193 19.000 0.079 0.000 0.822 781 A HN 0.384 nan 8.150 nan 0.000 0.443 782 I N -0.336 120.287 120.570 0.087 0.000 2.264 782 I HA -0.270 3.896 4.170 -0.007 0.000 0.248 782 I C 2.307 178.483 176.117 0.099 0.000 1.111 782 I CA 1.155 62.522 61.300 0.112 0.000 1.382 782 I CB -0.325 37.773 38.000 0.162 0.000 1.060 782 I HN 0.315 nan 8.210 nan 0.000 0.418 783 L N -0.047 121.223 121.223 0.078 0.000 2.109 783 L HA -0.205 4.131 4.340 -0.007 0.000 0.207 783 L C 2.670 179.573 176.870 0.054 0.000 1.086 783 L CA 1.135 56.013 54.840 0.062 0.000 0.760 783 L CB -0.647 41.441 42.059 0.048 0.000 0.910 783 L HN 0.324 nan 8.230 nan 0.000 0.437 784 Q N 0.853 120.684 119.800 0.051 0.000 2.030 784 Q HA -0.233 4.103 4.340 -0.007 0.000 0.204 784 Q C 2.331 178.358 176.000 0.046 0.000 0.986 784 Q CA 1.822 57.651 55.803 0.043 0.000 0.843 784 Q CB -0.151 28.611 28.738 0.040 0.000 0.904 784 Q HN 0.484 nan 8.270 nan 0.000 0.420 785 L N 0.606 121.861 121.223 0.052 0.000 2.083 785 L HA -0.220 4.116 4.340 -0.007 0.000 0.209 785 L C 2.752 179.664 176.870 0.070 0.000 1.083 785 L CA 1.366 56.239 54.840 0.054 0.000 0.752 785 L CB -0.544 41.546 42.059 0.051 0.000 0.899 785 L HN 0.369 nan 8.230 nan 0.000 0.433 786 Q N 1.531 121.379 119.800 0.079 0.000 2.050 786 Q HA -0.270 4.066 4.340 -0.007 0.000 0.202 786 Q C 1.915 177.952 176.000 0.061 0.000 0.980 786 Q CA 2.350 58.203 55.803 0.083 0.000 0.840 786 Q CB -0.317 28.468 28.738 0.078 0.000 0.898 786 Q HN 0.676 nan 8.270 nan 0.000 0.424 787 E N -0.545 119.683 120.200 0.047 0.000 2.285 787 E HA -0.119 4.227 4.350 -0.007 0.000 0.194 787 E C 1.567 178.189 176.600 0.037 0.000 0.997 787 E CA 0.865 57.285 56.400 0.035 0.000 0.845 787 E CB -0.185 29.531 29.700 0.027 0.000 0.782 787 E HN 0.560 nan 8.360 nan 0.000 0.491 788 E N 0.123 120.348 120.200 0.042 0.000 2.427 788 E HA 0.014 4.360 4.350 -0.007 0.000 0.196 788 E C 1.001 177.632 176.600 0.051 0.000 1.028 788 E CA 0.458 56.882 56.400 0.040 0.000 0.864 788 E CB 0.187 29.908 29.700 0.036 0.000 0.813 788 E HN 0.566 nan 8.360 nan 0.000 0.514 789 G N 1.249 110.089 108.800 0.068 0.000 2.213 789 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.236 789 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.236 789 G C 1.083 176.050 174.900 0.112 0.000 0.991 789 G CA 0.399 45.558 45.100 0.099 0.000 0.629 789 G HN 0.070 nan 8.290 nan 0.000 0.517 790 K N 0.225 120.673 120.400 0.079 0.000 2.152 790 K HA 0.097 4.413 4.320 -0.007 0.000 0.206 790 K C 2.383 179.037 176.600 0.089 0.000 1.048 790 K CA 1.098 57.423 56.287 0.063 0.000 0.933 790 K CB -0.303 32.220 32.500 0.037 0.000 0.721 790 K HN 0.466 nan 8.250 nan 0.000 0.447 791 L N -0.015 121.289 121.223 0.135 0.000 2.131 791 L HA -0.146 4.190 4.340 -0.007 0.000 0.206 791 L C 2.484 179.518 176.870 0.274 0.000 1.087 791 L CA 1.341 56.304 54.840 0.204 0.000 0.767 791 L CB -0.666 41.520 42.059 0.212 0.000 0.917 791 L HN 0.268 nan 8.230 nan 0.000 0.441 792 H N -0.116 119.021 119.070 0.112 0.000 2.299 792 H HA -0.124 4.428 4.556 -0.007 0.000 0.302 792 H C 2.277 177.671 175.328 0.111 0.000 1.078 792 H CA 1.491 57.595 56.048 0.094 0.000 1.323 792 H CB 0.059 29.853 29.762 0.053 0.000 1.381 792 H HN -0.036 nan 8.280 nan 0.000 0.498 793 M N -0.194 119.417 119.600 0.019 0.000 2.204 793 M HA -0.302 4.174 4.480 -0.007 0.000 0.255 793 M C 2.429 178.731 176.300 0.004 0.000 1.073 793 M CA 2.063 57.336 55.300 -0.044 0.000 1.084 793 M CB -0.958 31.645 32.600 0.006 0.000 1.289 793 M HN 0.434 nan 8.290 nan 0.000 0.419 794 M N -0.774 118.886 119.600 0.100 0.000 2.059 794 M HA -0.225 4.251 4.480 -0.007 0.000 0.259 794 M C 2.182 178.769 176.300 0.479 0.000 1.072 794 M CA 1.817 57.243 55.300 0.211 0.000 1.117 794 M CB -0.710 31.917 32.600 0.046 0.000 1.320 794 M HN 0.079 nan 8.290 nan 0.000 0.408 795 K N 0.924 121.665 120.400 0.568 0.000 2.034 795 K HA -0.263 4.053 4.320 -0.007 0.000 0.214 795 K C 1.727 178.542 176.600 0.359 0.000 1.051 795 K CA 2.146 58.700 56.287 0.446 0.000 0.931 795 K CB -0.296 32.259 32.500 0.091 0.000 0.715 795 K HN 0.159 nan 8.250 nan 0.000 0.446 796 E N 0.623 120.881 120.200 0.096 0.000 2.065 796 E HA -0.252 4.094 4.350 -0.007 0.000 0.201 796 E C 1.869 178.527 176.600 0.096 0.000 1.016 796 E CA 2.019 58.421 56.400 0.003 0.000 0.818 796 E CB -0.174 29.381 29.700 -0.241 0.000 0.749 796 E HN 0.389 nan 8.360 nan 0.000 0.453 797 K N -0.821 119.605 120.400 0.044 0.000 1.991 797 K HA -0.190 4.126 4.320 -0.007 0.000 0.212 797 K C 1.939 178.505 176.600 -0.056 0.000 1.049 797 K CA 1.966 58.181 56.287 -0.119 0.000 0.932 797 K CB -0.460 31.841 32.500 -0.331 0.000 0.717 797 K HN 0.265 nan 8.250 nan 0.000 0.441 798 W N -0.954 120.540 121.300 0.323 0.000 2.770 798 W HA 0.027 4.682 4.660 -0.007 0.000 0.256 798 W C 1.477 178.158 176.519 0.270 0.000 1.291 798 W CA -0.568 56.938 57.345 0.267 0.000 1.396 798 W CB 0.158 29.774 29.460 0.260 0.000 1.114 798 W HN 0.240 nan 8.180 nan 0.000 0.637 799 W N 0.553 122.066 121.300 0.354 0.000 3.278 799 W HA 0.173 4.829 4.660 -0.007 0.000 0.308 799 W C 1.079 177.703 176.519 0.175 0.000 1.253 799 W CA -0.471 57.075 57.345 0.334 0.000 1.759 799 W CB -0.045 29.568 29.460 0.254 0.000 1.093 799 W HN -0.460 nan 8.180 nan 0.000 0.648 800 R N 0.624 121.288 120.500 0.274 0.000 2.756 800 R HA 0.053 4.389 4.340 -0.007 0.000 0.264 800 R C 0.773 177.106 176.300 0.056 0.000 1.026 800 R CA -0.018 56.159 56.100 0.128 0.000 1.121 800 R CB 0.215 30.552 30.300 0.061 0.000 0.999 800 R HN 0.016 nan 8.270 nan 0.000 0.449 801 G N 0.800 109.613 108.800 0.020 0.000 3.506 801 G HA2 0.430 4.386 3.960 -0.007 0.000 0.268 801 G HA3 0.430 4.386 3.960 -0.007 0.000 0.268 801 G C 0.098 174.979 174.900 -0.031 0.000 0.959 801 G CA 0.618 45.701 45.100 -0.028 0.000 1.823 801 G HN 0.995 nan 8.290 nan 0.000 0.615 802 N N 0.000 118.680 118.700 -0.033 0.000 1.763 802 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 802 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 802 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 802 N HN 0.000 nan 8.380 nan 0.000 0.667