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 2xxx_1_D DATA FIRST_RESID 431 DATA SEQUENCE RSLIVTTILE EPYVLFKKSD KPLYGNDRFE GYCIDLLREL STILGFTYEI DATA SEQUENCE RLVEDGKYGA QDXXXGQWNG MVRELIDHKA DLAVAPLAIT YVREKVIDFS DATA SEQUENCE KPFMTLGISI LYRKXXXXXX XXXXGXXXXX XXXXXTXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXPIDS ADDLAKQTKI DATA SEQUENCE EYGAVEDGAT MTFFKKSKIS TYDKMWAFMS SRRQSVLVKS NEEGIQRVLT DATA SEQUENCE SDYAFLMEST TIEFVTQRNC NLTQIGGLID SKGYGVGTPM GSPYRKKITI DATA SEQUENCE AILQLQEEGK LHMMKEKWW 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 431 R HA 0.000 nan 4.340 nan 0.000 0.208 431 R C 0.000 176.345 176.300 0.075 0.000 0.893 431 R CA 0.000 56.136 56.100 0.061 0.000 0.921 431 R CB 0.000 30.330 30.300 0.049 0.000 0.687 432 S N 3.474 119.209 115.700 0.058 0.000 2.564 432 S HA 0.314 4.784 4.470 0.001 0.000 0.278 432 S C 0.291 174.911 174.600 0.033 0.000 1.333 432 S CA -0.391 57.852 58.200 0.071 0.000 1.048 432 S CB 0.384 63.612 63.200 0.046 0.000 0.900 432 S HN 0.302 nan 8.310 nan 0.000 0.505 433 L N 3.304 124.540 121.223 0.022 0.000 2.395 433 L HA 0.379 4.720 4.340 0.001 0.000 0.269 433 L C -0.094 176.745 176.870 -0.051 0.000 1.133 433 L CA -0.648 54.116 54.840 -0.127 0.000 0.812 433 L CB 0.312 42.121 42.059 -0.418 0.000 1.125 433 L HN 0.417 nan 8.230 nan 0.000 0.452 434 I N 3.059 123.569 120.570 -0.099 0.000 2.315 434 I HA 0.225 4.395 4.170 0.001 0.000 0.291 434 I C -0.034 176.016 176.117 -0.112 0.000 1.006 434 I CA -0.311 60.950 61.300 -0.064 0.000 1.265 434 I CB 1.482 39.446 38.000 -0.060 0.000 1.387 434 I HN 0.171 nan 8.210 nan 0.000 0.475 435 V N 5.812 125.681 119.914 -0.074 0.000 2.357 435 V HA 0.268 4.388 4.120 0.001 0.000 0.284 435 V C 0.508 176.521 176.094 -0.136 0.000 1.018 435 V CA -0.531 61.691 62.300 -0.129 0.000 0.841 435 V CB 1.662 33.410 31.823 -0.125 0.000 0.991 435 V HN 0.815 nan 8.190 nan 0.000 0.437 436 T N 3.792 118.253 114.554 -0.154 0.000 2.909 436 T HA 0.613 4.963 4.350 0.001 0.000 0.289 436 T C -0.139 174.445 174.700 -0.193 0.000 1.005 436 T CA 0.235 62.240 62.100 -0.158 0.000 1.084 436 T CB 1.325 70.111 68.868 -0.137 0.000 0.975 436 T HN 0.925 nan 8.240 nan 0.000 0.509 437 T N 2.974 117.391 114.554 -0.228 0.000 2.661 437 T HA 0.637 4.987 4.350 0.001 0.000 0.305 437 T C -1.918 172.608 174.700 -0.290 0.000 1.441 437 T CA -0.643 61.298 62.100 -0.265 0.000 0.999 437 T CB 0.977 69.653 68.868 -0.320 0.000 1.650 437 T HN 0.693 nan 8.240 nan 0.000 0.489 438 I N 1.533 121.918 120.570 -0.308 0.000 2.802 438 I HA 0.493 4.664 4.170 0.001 0.000 0.298 438 I C -1.281 174.694 176.117 -0.238 0.000 1.176 438 I CA -1.185 59.932 61.300 -0.305 0.000 1.025 438 I CB 1.663 39.376 38.000 -0.478 0.000 1.243 438 I HN 0.482 nan 8.210 nan 0.000 0.424 439 L N 4.914 126.035 121.223 -0.171 0.000 2.477 439 L HA 0.286 4.627 4.340 0.001 0.000 0.272 439 L C -0.362 176.489 176.870 -0.032 0.000 1.157 439 L CA 0.698 55.476 54.840 -0.104 0.000 0.889 439 L CB -0.073 41.971 42.059 -0.026 0.000 1.158 439 L HN 0.583 nan 8.230 nan 0.000 0.473 440 E N 2.391 122.584 120.200 -0.011 0.000 2.651 440 E HA 0.173 4.524 4.350 0.001 0.000 0.360 440 E C -1.007 175.618 176.600 0.042 0.000 0.932 440 E CA -0.248 56.202 56.400 0.082 0.000 0.761 440 E CB 0.767 30.561 29.700 0.157 0.000 1.462 440 E HN 0.540 nan 8.360 nan 0.000 0.392 441 E N 4.763 124.922 120.200 -0.069 0.000 2.384 441 E HA 0.126 4.476 4.350 0.001 0.000 0.266 441 E C -1.733 174.394 176.600 -0.788 0.000 1.012 441 E CA -1.470 54.717 56.400 -0.354 0.000 0.901 441 E CB 0.920 30.490 29.700 -0.217 0.000 0.967 441 E HN 0.322 nan 8.360 nan 0.000 0.435 442 P HA 0.052 nan 4.420 nan 0.000 0.259 442 P C -0.067 176.675 177.300 -0.930 0.000 1.530 442 P CA 0.201 62.624 63.100 -1.129 0.000 1.022 442 P CB 0.061 30.944 31.700 -1.363 0.000 1.514 443 Y N -0.097 119.913 120.300 -0.484 0.000 2.184 443 Y HA 0.023 4.574 4.550 0.001 0.000 0.290 443 Y C 1.330 177.012 175.900 -0.363 0.000 1.129 443 Y CA 0.829 58.746 58.100 -0.305 0.000 1.144 443 Y CB -0.269 38.107 38.460 -0.141 0.000 0.995 443 Y HN -0.262 nan 8.280 nan 0.000 0.513 444 V N 1.745 121.569 119.914 -0.151 0.000 2.655 444 V HA 0.450 4.570 4.120 0.001 0.000 0.301 444 V C -0.865 175.128 176.094 -0.168 0.000 1.082 444 V CA -0.969 61.212 62.300 -0.198 0.000 0.899 444 V CB 1.863 33.555 31.823 -0.217 0.000 1.014 444 V HN 0.160 nan 8.190 nan 0.000 0.429 445 L N 0.460 121.602 121.223 -0.136 0.000 2.568 445 L HA 0.792 5.133 4.340 0.001 0.000 0.257 445 L C -1.244 175.611 176.870 -0.025 0.000 1.024 445 L CA -0.883 53.916 54.840 -0.069 0.000 0.854 445 L CB 1.880 43.931 42.059 -0.014 0.000 1.460 445 L HN 0.334 nan 8.230 nan 0.000 0.409 446 F N 1.375 121.380 119.950 0.091 0.000 2.506 446 F HA 0.309 4.836 4.527 0.001 0.000 0.371 446 F C 0.992 176.794 175.800 0.004 0.000 1.078 446 F CA 0.111 58.118 58.000 0.012 0.000 1.195 446 F CB 0.690 39.673 39.000 -0.027 0.000 1.099 446 F HN 0.467 nan 8.300 nan 0.000 0.548 447 K N 4.523 125.014 120.400 0.152 0.000 2.451 447 K HA 0.074 4.394 4.320 0.001 0.000 0.280 447 K C -0.352 176.296 176.600 0.080 0.000 1.020 447 K CA -0.129 56.222 56.287 0.108 0.000 1.008 447 K CB 0.421 32.962 32.500 0.069 0.000 0.917 447 K HN 0.573 nan 8.250 nan 0.000 0.478 448 K N 2.088 122.529 120.400 0.069 0.000 2.156 448 K HA 0.213 4.533 4.320 0.001 0.000 0.271 448 K C -0.713 175.893 176.600 0.009 0.000 0.995 448 K CA -0.454 55.850 56.287 0.029 0.000 0.890 448 K CB 1.540 34.062 32.500 0.036 0.000 1.073 448 K HN 0.750 nan 8.250 nan 0.000 0.454 449 S N -0.062 115.627 115.700 -0.018 0.000 2.587 449 S HA 0.104 4.575 4.470 0.001 0.000 0.269 449 S C 0.227 174.806 174.600 -0.034 0.000 1.154 449 S CA -0.843 57.344 58.200 -0.021 0.000 0.824 449 S CB 1.381 64.566 63.200 -0.026 0.000 1.118 449 S HN 0.629 nan 8.310 nan 0.000 0.462 450 D N 0.915 121.299 120.400 -0.025 0.000 2.097 450 D HA -0.050 4.590 4.640 0.001 0.000 0.195 450 D C 0.531 176.809 176.300 -0.037 0.000 0.989 450 D CA 1.453 55.437 54.000 -0.026 0.000 0.827 450 D CB 0.001 40.791 40.800 -0.015 0.000 0.966 450 D HN 0.580 nan 8.370 nan 0.000 0.456 451 K N 0.353 120.730 120.400 -0.039 0.000 2.118 451 K HA 0.257 4.578 4.320 0.001 0.000 0.264 451 K C -2.389 174.147 176.600 -0.106 0.000 1.000 451 K CA -1.774 54.485 56.287 -0.048 0.000 0.929 451 K CB 1.114 33.602 32.500 -0.021 0.000 1.021 451 K HN -0.020 nan 8.250 nan 0.000 0.463 452 P HA 0.025 nan 4.420 nan 0.000 0.268 452 P C -0.906 176.067 177.300 -0.546 0.000 1.205 452 P CA -0.329 62.572 63.100 -0.332 0.000 0.771 452 P CB 0.518 32.026 31.700 -0.319 0.000 0.858 453 L N 3.392 124.255 121.223 -0.600 0.000 2.334 453 L HA 0.507 4.848 4.340 0.001 0.000 0.270 453 L C 0.016 176.424 176.870 -0.768 0.000 1.018 453 L CA -0.873 53.651 54.840 -0.527 0.000 0.811 453 L CB 0.281 42.189 42.059 -0.251 0.000 1.271 453 L HN 0.369 nan 8.230 nan 0.000 0.443 454 Y N -0.640 119.632 120.300 -0.046 0.000 2.553 454 Y HA 0.638 5.188 4.550 0.001 0.000 0.347 454 Y C 0.835 176.717 175.900 -0.030 0.000 1.019 454 Y CA -0.296 57.782 58.100 -0.037 0.000 1.032 454 Y CB 1.450 39.898 38.460 -0.020 0.000 1.284 454 Y HN 0.816 nan 8.280 nan 0.000 0.466 455 G N 1.653 110.547 108.800 0.158 0.000 2.574 455 G HA2 -0.380 3.581 3.960 0.001 0.000 0.282 455 G HA3 -0.380 3.581 3.960 0.001 0.000 0.282 455 G C 0.660 175.632 174.900 0.120 0.000 1.257 455 G CA 0.551 45.727 45.100 0.126 0.000 0.956 455 G HN 0.716 nan 8.290 nan 0.000 0.560 456 N N 1.257 120.051 118.700 0.157 0.000 2.348 456 N HA -0.062 4.678 4.740 0.001 0.000 0.185 456 N C 1.539 177.152 175.510 0.171 0.000 1.019 456 N CA 1.617 54.822 53.050 0.259 0.000 0.880 456 N CB -0.392 38.198 38.487 0.172 0.000 0.965 456 N HN 0.539 nan 8.380 nan 0.000 0.437 457 D N 0.547 120.982 120.400 0.059 0.000 2.309 457 D HA -0.082 4.559 4.640 0.001 0.000 0.212 457 D C 1.746 178.001 176.300 -0.075 0.000 0.968 457 D CA 0.492 54.503 54.000 0.017 0.000 0.882 457 D CB -0.094 40.719 40.800 0.021 0.000 0.918 457 D HN 0.332 nan 8.370 nan 0.000 0.503 458 R N -0.634 119.714 120.500 -0.253 0.000 2.148 458 R HA -0.011 4.329 4.340 0.001 0.000 0.227 458 R C 0.208 176.240 176.300 -0.447 0.000 1.103 458 R CA 0.517 56.354 56.100 -0.439 0.000 0.983 458 R CB 0.029 29.883 30.300 -0.744 0.000 0.874 458 R HN 0.119 nan 8.270 nan 0.000 0.451 459 F N 0.524 120.480 119.950 0.010 0.000 2.458 459 F HA 0.306 4.834 4.527 0.001 0.000 0.330 459 F C 0.310 176.094 175.800 -0.027 0.000 1.082 459 F CA -1.160 56.796 58.000 -0.073 0.000 0.995 459 F CB 1.308 40.231 39.000 -0.128 0.000 1.170 459 F HN -0.036 nan 8.300 nan 0.000 0.478 460 E N 0.340 120.618 120.200 0.131 0.000 2.449 460 E HA 0.845 5.196 4.350 0.001 0.000 0.278 460 E C -0.674 175.793 176.600 -0.221 0.000 0.992 460 E CA -1.300 55.141 56.400 0.068 0.000 0.807 460 E CB 2.432 32.261 29.700 0.215 0.000 1.350 460 E HN 0.949 nan 8.360 nan 0.000 0.462 461 G N -0.241 108.195 108.800 -0.606 0.000 2.361 461 G HA2 -0.139 3.821 3.960 0.001 0.000 0.331 461 G HA3 -0.139 3.821 3.960 0.001 0.000 0.331 461 G C -0.583 173.511 174.900 -1.342 0.000 1.324 461 G CA -0.302 43.862 45.100 -1.560 0.000 0.984 461 G HN 0.646 nan 8.290 nan 0.000 0.586 462 Y N -0.052 119.324 120.300 -1.540 0.000 2.128 462 Y HA -0.127 4.424 4.550 0.001 0.000 0.284 462 Y C 2.988 178.726 175.900 -0.270 0.000 1.154 462 Y CA 3.139 60.835 58.100 -0.674 0.000 1.149 462 Y CB -0.420 37.934 38.460 -0.178 0.000 0.976 462 Y HN 0.559 nan 8.280 nan 0.000 0.505 463 C N 0.008 119.285 119.300 -0.038 0.000 2.446 463 C HA -0.098 4.362 4.460 0.001 0.000 0.279 463 C C 2.648 177.506 174.990 -0.220 0.000 1.366 463 C CA 0.399 59.349 59.018 -0.115 0.000 1.763 463 C CB -1.305 26.406 27.740 -0.048 0.000 1.929 463 C HN 0.584 nan 8.230 nan 0.000 0.509 464 I N 1.333 121.779 120.570 -0.207 0.000 2.286 464 I HA -0.102 4.069 4.170 0.001 0.000 0.245 464 I C 2.087 178.140 176.117 -0.107 0.000 1.104 464 I CA 1.646 62.866 61.300 -0.133 0.000 1.397 464 I CB -1.504 36.464 38.000 -0.054 0.000 1.072 464 I HN 0.286 nan 8.210 nan 0.000 0.417 465 D N 0.946 121.283 120.400 -0.105 0.000 2.117 465 D HA -0.176 4.464 4.640 0.001 0.000 0.197 465 D C 2.179 178.375 176.300 -0.173 0.000 0.987 465 D CA 0.933 54.895 54.000 -0.063 0.000 0.829 465 D CB -0.332 40.491 40.800 0.038 0.000 0.961 465 D HN 0.171 nan 8.370 nan 0.000 0.460 466 L N 0.489 121.526 121.223 -0.310 0.000 2.046 466 L HA -0.113 4.228 4.340 0.001 0.000 0.208 466 L C 2.030 178.756 176.870 -0.240 0.000 1.077 466 L CA 1.360 56.001 54.840 -0.332 0.000 0.747 466 L CB -0.736 41.032 42.059 -0.485 0.000 0.896 466 L HN 0.032 nan 8.230 nan 0.000 0.432 467 L N -0.326 120.746 121.223 -0.253 0.000 2.046 467 L HA -0.156 4.185 4.340 0.001 0.000 0.208 467 L C 2.669 179.359 176.870 -0.300 0.000 1.077 467 L CA 1.640 56.302 54.840 -0.297 0.000 0.747 467 L CB -0.712 41.101 42.059 -0.410 0.000 0.896 467 L HN 0.268 nan 8.230 nan 0.000 0.432 468 R N -0.544 119.849 120.500 -0.179 0.000 2.081 468 R HA -0.134 4.207 4.340 0.001 0.000 0.235 468 R C 2.081 178.317 176.300 -0.107 0.000 1.131 468 R CA 1.411 57.465 56.100 -0.076 0.000 0.960 468 R CB -0.439 29.865 30.300 0.006 0.000 0.856 468 R HN 0.456 nan 8.270 nan 0.000 0.436 469 E N 0.974 121.111 120.200 -0.106 0.000 2.077 469 E HA -0.150 4.200 4.350 0.001 0.000 0.193 469 E C 2.201 178.743 176.600 -0.096 0.000 0.989 469 E CA 0.987 57.336 56.400 -0.085 0.000 0.800 469 E CB -0.162 29.494 29.700 -0.074 0.000 0.746 469 E HN 0.350 nan 8.360 nan 0.000 0.452 470 L N 0.690 121.852 121.223 -0.101 0.000 2.083 470 L HA -0.152 4.189 4.340 0.001 0.000 0.209 470 L C 2.723 179.456 176.870 -0.229 0.000 1.083 470 L CA 1.043 55.866 54.840 -0.028 0.000 0.752 470 L CB -0.480 41.640 42.059 0.103 0.000 0.899 470 L HN 0.094 nan 8.230 nan 0.000 0.433 471 S N -0.734 114.630 115.700 -0.561 0.000 2.370 471 S HA -0.195 4.276 4.470 0.001 0.000 0.226 471 S C 1.975 176.262 174.600 -0.522 0.000 1.033 471 S CA 2.111 59.657 58.200 -1.091 0.000 1.011 471 S CB -0.174 62.706 63.200 -0.534 0.000 0.852 471 S HN 0.437 nan 8.310 nan 0.000 0.457 472 T N 1.923 116.326 114.554 -0.252 0.000 2.812 472 T HA 0.143 4.494 4.350 0.001 0.000 0.264 472 T C 1.730 176.379 174.700 -0.084 0.000 1.042 472 T CA 1.291 63.313 62.100 -0.129 0.000 1.140 472 T CB -0.259 68.565 68.868 -0.074 0.000 0.870 472 T HN 0.385 nan 8.240 nan 0.000 0.445 473 I N 0.736 121.267 120.570 -0.065 0.000 2.202 473 I HA -0.052 4.118 4.170 0.001 0.000 0.242 473 I C 1.922 178.055 176.117 0.027 0.000 1.091 473 I CA 1.246 62.542 61.300 -0.006 0.000 1.368 473 I CB -0.196 37.816 38.000 0.018 0.000 1.058 473 I HN 0.176 nan 8.210 nan 0.000 0.410 474 L N 0.049 121.306 121.223 0.056 0.000 2.529 474 L HA 0.266 4.606 4.340 0.001 0.000 0.223 474 L C 1.309 178.282 176.870 0.172 0.000 1.113 474 L CA 0.454 55.404 54.840 0.183 0.000 0.861 474 L CB -0.425 41.897 42.059 0.439 0.000 1.012 474 L HN 0.463 nan 8.230 nan 0.000 0.461 475 G N 1.677 110.487 108.800 0.016 0.000 2.256 475 G HA2 -0.300 3.661 3.960 0.001 0.000 0.272 475 G HA3 -0.300 3.661 3.960 0.001 0.000 0.272 475 G C -0.114 174.853 174.900 0.113 0.000 1.076 475 G CA 0.266 45.379 45.100 0.022 0.000 0.882 475 G HN 0.371 nan 8.290 nan 0.000 0.497 476 F N -0.154 119.869 119.950 0.121 0.000 2.538 476 F HA 0.894 5.423 4.527 0.002 0.000 0.325 476 F C 0.386 176.276 175.800 0.149 0.000 1.066 476 F CA -1.063 57.016 58.000 0.131 0.000 0.946 476 F CB 1.036 40.118 39.000 0.137 0.000 1.199 476 F HN 0.318 nan 8.300 nan 0.000 0.473 477 T N 0.248 115.008 114.554 0.344 0.000 2.934 477 T HA 0.705 5.056 4.350 0.001 0.000 0.283 477 T C -1.070 173.866 174.700 0.393 0.000 1.005 477 T CA -0.449 61.778 62.100 0.211 0.000 1.041 477 T CB 1.401 70.299 68.868 0.050 0.000 1.042 477 T HN 0.924 nan 8.240 nan 0.000 0.505 478 Y N -1.783 118.630 120.300 0.187 0.000 2.625 478 Y HA 0.767 5.317 4.550 0.001 0.000 0.338 478 Y C -0.912 175.033 175.900 0.075 0.000 1.123 478 Y CA -1.399 56.789 58.100 0.148 0.000 1.046 478 Y CB 1.628 40.234 38.460 0.243 0.000 1.299 478 Y HN 0.832 nan 8.280 nan 0.000 0.464 479 E N 2.398 122.717 120.200 0.197 0.000 2.244 479 E HA 0.452 4.803 4.350 0.001 0.000 0.260 479 E C -1.573 175.118 176.600 0.152 0.000 0.884 479 E CA -0.686 55.786 56.400 0.119 0.000 0.777 479 E CB 1.307 31.042 29.700 0.058 0.000 1.197 479 E HN 0.771 nan 8.360 nan 0.000 0.416 480 I N 4.493 125.172 120.570 0.182 0.000 2.416 480 I HA 0.245 4.416 4.170 0.001 0.000 0.288 480 I C 0.293 176.414 176.117 0.007 0.000 1.051 480 I CA 0.033 61.362 61.300 0.049 0.000 1.375 480 I CB 0.597 38.585 38.000 -0.021 0.000 1.407 480 I HN 0.324 nan 8.210 nan 0.000 0.516 481 R N 6.617 127.070 120.500 -0.079 0.000 2.502 481 R HA 0.510 4.850 4.340 0.001 0.000 0.300 481 R C -1.131 175.094 176.300 -0.126 0.000 0.984 481 R CA -0.914 55.157 56.100 -0.049 0.000 0.882 481 R CB 1.933 32.222 30.300 -0.019 0.000 1.180 481 R HN 0.529 nan 8.270 nan 0.000 0.444 482 L N 2.798 123.960 121.223 -0.103 0.000 2.455 482 L HA 0.108 4.449 4.340 0.001 0.000 0.272 482 L C 0.814 177.634 176.870 -0.082 0.000 1.174 482 L CA -0.247 54.517 54.840 -0.128 0.000 0.869 482 L CB 0.755 42.786 42.059 -0.046 0.000 1.130 482 L HN 0.344 nan 8.230 nan 0.000 0.474 483 V N 4.013 123.858 119.914 -0.116 0.000 2.557 483 V HA -0.090 4.031 4.120 0.001 0.000 0.301 483 V C 1.202 177.268 176.094 -0.046 0.000 1.026 483 V CA 0.124 62.371 62.300 -0.087 0.000 1.137 483 V CB 0.887 32.639 31.823 -0.119 0.000 0.917 483 V HN 0.871 nan 8.190 nan 0.000 0.484 484 E N 3.924 124.111 120.200 -0.021 0.000 2.038 484 E HA -0.189 4.162 4.350 0.001 0.000 0.195 484 E C 1.549 178.152 176.600 0.005 0.000 1.000 484 E CA 1.980 58.380 56.400 0.002 0.000 0.803 484 E CB -0.255 29.451 29.700 0.009 0.000 0.750 484 E HN 1.048 nan 8.360 nan 0.000 0.448 485 D N -0.723 119.679 120.400 0.004 0.000 2.363 485 D HA 0.047 4.687 4.640 0.001 0.000 0.226 485 D C 1.016 177.321 176.300 0.007 0.000 1.020 485 D CA 0.706 54.714 54.000 0.014 0.000 0.892 485 D CB -0.324 40.492 40.800 0.026 0.000 0.900 485 D HN 0.237 nan 8.370 nan 0.000 0.531 486 G N 0.124 108.912 108.800 -0.019 0.000 2.225 486 G HA2 -0.338 3.623 3.960 0.001 0.000 0.267 486 G HA3 -0.338 3.623 3.960 0.001 0.000 0.267 486 G C -0.001 174.865 174.900 -0.056 0.000 1.024 486 G CA 0.537 45.613 45.100 -0.040 0.000 0.784 486 G HN 0.516 nan 8.290 nan 0.000 0.507 487 K N -1.756 118.612 120.400 -0.054 0.000 2.267 487 K HA 0.594 4.915 4.320 0.001 0.000 0.246 487 K C 0.614 177.175 176.600 -0.064 0.000 0.954 487 K CA -1.104 55.181 56.287 -0.003 0.000 0.824 487 K CB 1.271 33.818 32.500 0.077 0.000 1.167 487 K HN -0.002 nan 8.250 nan 0.000 0.431 488 Y N 0.609 120.945 120.300 0.059 0.000 2.114 488 Y HA 0.060 4.611 4.550 0.001 0.000 0.284 488 Y C 1.174 177.138 175.900 0.107 0.000 1.119 488 Y CA 1.260 59.395 58.100 0.059 0.000 1.108 488 Y CB 0.421 38.916 38.460 0.058 0.000 0.995 488 Y HN 0.770 nan 8.280 nan 0.000 0.491 489 G N -0.917 108.081 108.800 0.329 0.000 2.196 489 G HA2 0.503 4.463 3.960 0.001 0.000 0.215 489 G HA3 0.503 4.463 3.960 0.001 0.000 0.215 489 G C -1.803 173.348 174.900 0.418 0.000 1.640 489 G CA -0.411 44.916 45.100 0.377 0.000 0.946 489 G HN 0.479 nan 8.290 nan 0.000 0.710 490 A N 2.074 125.041 122.820 0.244 0.000 2.606 490 A HA 0.881 5.202 4.320 0.001 0.000 0.293 490 A C -0.383 176.852 177.584 -0.581 0.000 1.082 490 A CA -0.504 51.414 52.037 -0.198 0.000 0.685 490 A CB 1.474 20.413 19.000 -0.101 0.000 1.284 490 A HN 1.609 nan 8.150 nan 0.000 0.408 491 Q N 0.881 120.003 119.800 -1.130 0.000 2.406 491 Q HA 0.574 4.915 4.340 0.001 0.000 0.242 491 Q C -1.051 174.691 176.000 -0.430 0.000 1.036 491 Q CA -0.283 54.941 55.803 -0.964 0.000 0.904 491 Q CB 0.234 28.172 28.738 -1.333 0.000 1.244 491 Q HN 0.674 nan 8.270 nan 0.000 0.478 497 Q N -0.127 119.634 119.800 -0.065 0.000 2.392 497 Q HA 0.182 4.522 4.340 0.001 0.000 0.262 497 Q C -0.380 175.599 176.000 -0.036 0.000 1.003 497 Q CA 0.225 56.028 55.803 -0.000 0.000 0.888 497 Q CB 1.273 30.037 28.738 0.043 0.000 1.260 497 Q HN 0.562 nan 8.270 nan 0.000 0.435 498 W N 2.285 123.594 121.300 0.014 0.000 2.184 498 W HA 0.075 4.736 4.660 0.001 0.000 0.338 498 W C 0.742 177.271 176.519 0.017 0.000 1.257 498 W CA 0.121 57.475 57.345 0.015 0.000 1.243 498 W CB 0.476 29.942 29.460 0.011 0.000 1.122 498 W HN 0.677 nan 8.180 nan 0.000 0.585 499 N N 0.618 119.494 118.700 0.293 0.000 3.038 499 N HA 0.787 5.528 4.740 0.001 0.000 0.307 499 N C 0.186 175.811 175.510 0.193 0.000 1.441 499 N CA -0.145 53.015 53.050 0.183 0.000 0.772 499 N CB 0.598 39.151 38.487 0.109 0.000 1.651 499 N HN 0.757 nan 8.380 nan 0.000 0.593 500 G N -0.619 108.248 108.800 0.111 0.000 2.593 500 G HA2 -0.283 3.678 3.960 0.001 0.000 0.237 500 G HA3 -0.283 3.678 3.960 0.001 0.000 0.237 500 G C 0.534 175.453 174.900 0.032 0.000 1.312 500 G CA 0.296 45.440 45.100 0.073 0.000 0.896 500 G HN 0.673 nan 8.290 nan 0.000 0.574 501 M N -0.291 119.306 119.600 -0.006 0.000 2.213 501 M HA -0.082 4.398 4.480 0.001 0.000 0.263 501 M C 2.762 179.029 176.300 -0.055 0.000 1.062 501 M CA 1.929 57.199 55.300 -0.051 0.000 1.105 501 M CB -0.462 32.091 32.600 -0.079 0.000 1.385 501 M HN 0.402 nan 8.290 nan 0.000 0.417 502 V N 0.146 120.052 119.914 -0.013 0.000 2.332 502 V HA -0.286 3.834 4.120 0.001 0.000 0.248 502 V C 2.396 178.412 176.094 -0.130 0.000 1.055 502 V CA 2.031 64.256 62.300 -0.125 0.000 1.038 502 V CB -0.803 30.929 31.823 -0.151 0.000 0.651 502 V HN 0.421 nan 8.190 nan 0.000 0.450 503 R N 0.521 121.029 120.500 0.013 0.000 2.081 503 R HA -0.136 4.205 4.340 0.001 0.000 0.235 503 R C 2.193 178.486 176.300 -0.013 0.000 1.131 503 R CA 1.532 57.655 56.100 0.038 0.000 0.960 503 R CB -0.599 29.771 30.300 0.116 0.000 0.856 503 R HN 0.495 nan 8.270 nan 0.000 0.436 504 E N 0.452 120.635 120.200 -0.028 0.000 2.097 504 E HA -0.204 4.147 4.350 0.001 0.000 0.196 504 E C 2.054 178.607 176.600 -0.077 0.000 1.000 504 E CA 1.472 57.844 56.400 -0.045 0.000 0.804 504 E CB -0.291 29.372 29.700 -0.061 0.000 0.740 504 E HN 0.402 nan 8.360 nan 0.000 0.454 505 L N 0.259 121.404 121.223 -0.130 0.000 2.072 505 L HA -0.102 4.239 4.340 0.001 0.000 0.205 505 L C 2.600 179.375 176.870 -0.158 0.000 1.079 505 L CA 0.647 55.369 54.840 -0.196 0.000 0.752 505 L CB -0.366 41.538 42.059 -0.259 0.000 0.906 505 L HN 0.073 nan 8.230 nan 0.000 0.436 506 I N 0.226 120.721 120.570 -0.124 0.000 2.194 506 I HA -0.320 3.851 4.170 0.001 0.000 0.246 506 I C 1.346 177.525 176.117 0.103 0.000 1.093 506 I CA 1.360 62.631 61.300 -0.050 0.000 1.355 506 I CB -0.323 37.617 38.000 -0.101 0.000 1.046 506 I HN 0.288 nan 8.210 nan 0.000 0.413 507 D N -0.582 119.859 120.400 0.069 0.000 2.328 507 D HA -0.004 4.637 4.640 0.001 0.000 0.226 507 D C 0.339 176.739 176.300 0.167 0.000 1.066 507 D CA 0.293 54.347 54.000 0.090 0.000 0.861 507 D CB -0.319 40.506 40.800 0.043 0.000 0.912 507 D HN 0.364 nan 8.370 nan 0.000 0.521 508 H N -0.331 118.702 119.070 -0.061 0.000 2.820 508 H HA -0.145 4.412 4.556 0.001 0.000 0.295 508 H C 0.667 175.963 175.328 -0.053 0.000 1.187 508 H CA 0.392 56.404 56.048 -0.060 0.000 1.144 508 H CB -0.417 29.317 29.762 -0.047 0.000 1.354 508 H HN 0.168 nan 8.280 nan 0.000 0.395 509 K N -0.355 120.060 120.400 0.024 0.000 2.426 509 K HA 0.394 4.715 4.320 0.001 0.000 0.193 509 K C 0.920 177.494 176.600 -0.043 0.000 1.028 509 K CA 0.814 57.099 56.287 -0.003 0.000 1.047 509 K CB 0.931 33.428 32.500 -0.004 0.000 0.821 509 K HN 0.383 nan 8.250 nan 0.000 0.513 510 A N 0.667 123.435 122.820 -0.087 0.000 2.520 510 A HA 0.374 4.695 4.320 0.001 0.000 0.298 510 A C -0.233 177.236 177.584 -0.191 0.000 1.051 510 A CA -0.681 51.280 52.037 -0.127 0.000 0.690 510 A CB 1.253 20.174 19.000 -0.132 0.000 1.281 510 A HN -0.081 nan 8.150 nan 0.000 0.402 511 D N 0.449 120.720 120.400 -0.216 0.000 2.183 511 D HA 0.118 4.759 4.640 0.001 0.000 0.205 511 D C 0.249 176.349 176.300 -0.333 0.000 0.962 511 D CA 1.378 55.201 54.000 -0.294 0.000 0.849 511 D CB 0.268 40.854 40.800 -0.357 0.000 0.978 511 D HN 0.451 nan 8.370 nan 0.000 0.488 512 L N -0.179 120.861 121.223 -0.305 0.000 2.393 512 L HA 0.588 4.928 4.340 0.001 0.000 0.260 512 L C -0.947 175.792 176.870 -0.219 0.000 1.002 512 L CA -1.042 53.628 54.840 -0.283 0.000 0.818 512 L CB 2.466 44.325 42.059 -0.333 0.000 1.369 512 L HN -0.249 nan 8.230 nan 0.000 0.412 513 A N 2.139 124.847 122.820 -0.187 0.000 2.293 513 A HA 0.687 5.008 4.320 0.001 0.000 0.312 513 A C -0.836 176.691 177.584 -0.096 0.000 1.309 513 A CA -0.411 51.538 52.037 -0.145 0.000 0.839 513 A CB 0.948 19.869 19.000 -0.132 0.000 1.155 513 A HN 0.346 nan 8.150 nan 0.000 0.501 514 V N 2.289 122.128 119.914 -0.126 0.000 2.293 514 V HA 0.754 4.875 4.120 0.001 0.000 0.275 514 V C 0.338 176.365 176.094 -0.111 0.000 1.021 514 V CA 0.547 62.779 62.300 -0.113 0.000 0.815 514 V CB 0.219 31.931 31.823 -0.185 0.000 1.025 514 V HN 1.385 nan 8.190 nan 0.000 0.448 515 A N 6.493 129.299 122.820 -0.023 0.000 2.544 515 A HA 0.790 5.111 4.320 0.001 0.000 0.291 515 A C -3.045 174.490 177.584 -0.081 0.000 1.055 515 A CA -0.958 51.036 52.037 -0.072 0.000 0.651 515 A CB 1.521 20.455 19.000 -0.109 0.000 1.296 515 A HN 0.412 nan 8.150 nan 0.000 0.431 516 P HA 0.275 nan 4.420 nan 0.000 0.231 516 P C -0.733 176.074 177.300 -0.822 0.000 1.756 516 P CA 0.219 62.572 63.100 -1.245 0.000 0.990 516 P CB -0.434 30.178 31.700 -1.812 0.000 1.973 517 L N 1.598 122.669 121.223 -0.254 0.000 2.255 517 L HA 0.541 4.882 4.340 0.001 0.000 0.289 517 L C 0.179 177.136 176.870 0.144 0.000 1.046 517 L CA -0.733 54.154 54.840 0.080 0.000 0.816 517 L CB 0.709 42.915 42.059 0.245 0.000 1.197 517 L HN 0.130 nan 8.230 nan 0.000 0.427 518 A N 6.033 128.919 122.820 0.110 0.000 2.477 518 A HA 0.334 4.655 4.320 0.001 0.000 0.246 518 A C 0.123 177.520 177.584 -0.311 0.000 1.078 518 A CA -0.172 51.867 52.037 0.002 0.000 0.770 518 A CB -0.337 18.642 19.000 -0.036 0.000 1.011 518 A HN 0.733 nan 8.150 nan 0.000 0.494 519 I N 3.085 123.310 120.570 -0.576 0.000 2.421 519 I HA 0.230 4.401 4.170 0.001 0.000 0.291 519 I C 0.890 176.722 176.117 -0.476 0.000 1.089 519 I CA 0.422 61.113 61.300 -1.015 0.000 1.354 519 I CB 0.472 38.003 38.000 -0.780 0.000 1.413 519 I HN 0.771 nan 8.210 nan 0.000 0.513 520 T N 2.047 116.396 114.554 -0.341 0.000 2.907 520 T HA 0.307 4.658 4.350 0.001 0.000 0.292 520 T C 0.777 175.460 174.700 -0.027 0.000 1.043 520 T CA -0.726 61.304 62.100 -0.117 0.000 1.003 520 T CB 1.247 70.063 68.868 -0.087 0.000 1.084 520 T HN 0.545 nan 8.240 nan 0.000 0.483 521 Y N 2.279 122.578 120.300 -0.002 0.000 2.274 521 Y HA 0.005 4.555 4.550 0.001 0.000 0.290 521 Y C 1.950 177.900 175.900 0.084 0.000 1.145 521 Y CA 1.335 59.452 58.100 0.030 0.000 1.203 521 Y CB -1.395 37.073 38.460 0.014 0.000 0.984 521 Y HN 0.413 nan 8.280 nan 0.000 0.533 522 V N -0.023 119.538 119.914 -0.588 0.000 2.358 522 V HA -0.193 3.928 4.120 0.001 0.000 0.246 522 V C 2.347 178.504 176.094 0.105 0.000 1.047 522 V CA 1.861 63.998 62.300 -0.273 0.000 1.035 522 V CB -0.948 30.712 31.823 -0.272 0.000 0.658 522 V HN 0.334 nan 8.190 nan 0.000 0.452 523 R N 0.068 120.638 120.500 0.117 0.000 2.090 523 R HA -0.034 4.307 4.340 0.001 0.000 0.228 523 R C 2.419 178.778 176.300 0.099 0.000 1.110 523 R CA 1.253 57.400 56.100 0.080 0.000 0.973 523 R CB -0.360 30.097 30.300 0.262 0.000 0.869 523 R HN 0.534 nan 8.270 nan 0.000 0.440 524 E N 1.079 121.396 120.200 0.195 0.000 2.267 524 E HA -0.182 4.169 4.350 0.001 0.000 0.197 524 E C 1.413 178.064 176.600 0.086 0.000 0.998 524 E CA 1.085 57.597 56.400 0.186 0.000 0.830 524 E CB 0.056 29.864 29.700 0.180 0.000 0.751 524 E HN 0.346 nan 8.360 nan 0.000 0.491 525 K N 0.344 120.790 120.400 0.077 0.000 2.439 525 K HA -0.052 4.269 4.320 0.001 0.000 0.197 525 K C 1.881 178.484 176.600 0.004 0.000 1.041 525 K CA 0.915 57.243 56.287 0.068 0.000 0.970 525 K CB 0.370 32.941 32.500 0.118 0.000 0.773 525 K HN 0.081 nan 8.250 nan 0.000 0.479 526 V N -2.562 117.294 119.914 -0.096 0.000 3.426 526 V HA 0.297 4.418 4.120 0.001 0.000 0.271 526 V C 0.380 176.318 176.094 -0.259 0.000 1.530 526 V CA -0.554 61.621 62.300 -0.207 0.000 1.021 526 V CB -0.310 31.260 31.823 -0.421 0.000 0.824 526 V HN 0.157 nan 8.190 nan 0.000 0.432 527 I N -2.975 117.439 120.570 -0.260 0.000 3.279 527 I HA 0.778 4.949 4.170 0.001 0.000 0.315 527 I C -1.642 174.323 176.117 -0.252 0.000 1.187 527 I CA -0.751 60.367 61.300 -0.302 0.000 0.953 527 I CB 2.264 39.984 38.000 -0.466 0.000 1.279 527 I HN -0.188 nan 8.210 nan 0.000 0.465 528 D N 1.074 121.294 120.400 -0.301 0.000 2.272 528 D HA 0.612 5.252 4.640 0.001 0.000 0.247 528 D C -1.455 174.625 176.300 -0.366 0.000 0.990 528 D CA 0.165 54.052 54.000 -0.189 0.000 0.931 528 D CB 2.203 42.947 40.800 -0.095 0.000 1.195 528 D HN 0.341 nan 8.370 nan 0.000 0.477 529 F N 0.116 120.055 119.950 -0.019 0.000 2.565 529 F HA 0.215 4.742 4.527 0.001 0.000 0.313 529 F C 0.897 176.710 175.800 0.022 0.000 1.091 529 F CA -0.880 57.120 58.000 0.001 0.000 0.915 529 F CB 1.680 40.680 39.000 0.000 0.000 1.208 529 F HN 0.136 nan 8.300 nan 0.000 0.453 530 S N 2.219 118.062 115.700 0.239 0.000 2.596 530 S HA 0.286 4.757 4.470 0.001 0.000 0.260 530 S C 0.084 174.791 174.600 0.178 0.000 1.336 530 S CA -0.961 57.349 58.200 0.183 0.000 0.993 530 S CB 0.509 63.824 63.200 0.192 0.000 0.923 530 S HN 0.422 nan 8.310 nan 0.000 0.567 531 K N 1.413 121.889 120.400 0.127 0.000 2.455 531 K HA 0.187 4.507 4.320 0.001 0.000 0.269 531 K C -2.478 174.180 176.600 0.097 0.000 0.972 531 K CA -1.402 54.937 56.287 0.087 0.000 0.938 531 K CB -0.747 31.797 32.500 0.072 0.000 0.931 531 K HN 0.497 nan 8.250 nan 0.000 0.507 532 P HA 0.015 nan 4.420 nan 0.000 0.271 532 P C 0.161 177.482 177.300 0.035 0.000 1.216 532 P CA 0.031 63.091 63.100 -0.067 0.000 0.771 532 P CB 0.066 31.684 31.700 -0.136 0.000 0.864 533 F N 1.015 121.040 119.950 0.125 0.000 2.749 533 F HA 0.508 5.036 4.527 0.001 0.000 0.300 533 F C 0.435 176.332 175.800 0.161 0.000 1.103 533 F CA -0.213 57.884 58.000 0.162 0.000 1.342 533 F CB 0.106 39.241 39.000 0.225 0.000 1.098 533 F HN 0.113 nan 8.300 nan 0.000 0.586 534 M N 1.277 120.756 119.600 -0.202 0.000 2.414 534 M HA 0.403 4.884 4.480 0.001 0.000 0.287 534 M C -1.421 174.675 176.300 -0.341 0.000 1.181 534 M CA -0.447 54.750 55.300 -0.172 0.000 0.933 534 M CB 2.250 34.792 32.600 -0.097 0.000 1.732 534 M HN 0.138 nan 8.290 nan 0.000 0.486 535 T N 2.305 116.692 114.554 -0.278 0.000 2.885 535 T HA 0.902 5.253 4.350 0.001 0.000 0.285 535 T C -0.569 173.934 174.700 -0.329 0.000 1.019 535 T CA -0.633 61.284 62.100 -0.306 0.000 1.010 535 T CB 1.636 70.385 68.868 -0.198 0.000 1.022 535 T HN 0.837 nan 8.240 nan 0.000 0.466 536 L N -1.218 119.793 121.223 -0.353 0.000 2.910 536 L HA 1.018 5.359 4.340 0.001 0.000 0.271 536 L C -0.388 176.313 176.870 -0.281 0.000 1.056 536 L CA -1.190 53.459 54.840 -0.319 0.000 1.006 536 L CB 0.931 42.734 42.059 -0.426 0.000 1.589 536 L HN 1.109 nan 8.230 nan 0.000 0.365 537 G N -0.371 108.279 108.800 -0.250 0.000 2.646 537 G HA2 0.618 4.578 3.960 0.001 0.000 0.291 537 G HA3 0.618 4.578 3.960 0.001 0.000 0.291 537 G C -1.650 173.101 174.900 -0.248 0.000 1.445 537 G CA -0.889 44.055 45.100 -0.260 0.000 0.814 537 G HN 0.665 nan 8.290 nan 0.000 0.495 538 I N 1.183 121.555 120.570 -0.331 0.000 2.588 538 I HA 0.422 4.592 4.170 0.001 0.000 0.283 538 I C 0.861 176.852 176.117 -0.209 0.000 1.119 538 I CA 0.568 61.692 61.300 -0.293 0.000 1.419 538 I CB 1.456 39.182 38.000 -0.457 0.000 1.394 538 I HN 0.469 nan 8.210 nan 0.000 0.562 539 S N 5.589 121.212 115.700 -0.128 0.000 2.880 539 S HA 0.678 5.148 4.470 0.001 0.000 0.308 539 S C -1.040 173.526 174.600 -0.056 0.000 1.195 539 S CA -0.649 57.504 58.200 -0.078 0.000 0.866 539 S CB 1.105 64.276 63.200 -0.047 0.000 1.254 539 S HN 0.382 nan 8.310 nan 0.000 0.571 540 I N 2.247 122.804 120.570 -0.023 0.000 2.436 540 I HA 0.462 4.633 4.170 0.001 0.000 0.289 540 I C -1.218 174.937 176.117 0.063 0.000 1.010 540 I CA -0.665 60.627 61.300 -0.015 0.000 1.098 540 I CB 1.805 39.778 38.000 -0.044 0.000 1.266 540 I HN 0.404 nan 8.210 nan 0.000 0.434 541 L N 8.233 129.528 121.223 0.120 0.000 2.275 541 L HA 0.560 4.901 4.340 0.001 0.000 0.288 541 L C -1.319 175.732 176.870 0.302 0.000 1.046 541 L CA 0.132 55.101 54.840 0.215 0.000 0.805 541 L CB 0.695 42.934 42.059 0.301 0.000 1.193 541 L HN 0.489 nan 8.230 nan 0.000 0.426 542 Y N 3.716 124.066 120.300 0.084 0.000 2.764 542 Y HA 0.540 5.091 4.550 0.001 0.000 0.331 542 Y C -0.593 175.344 175.900 0.062 0.000 1.280 542 Y CA -1.393 56.749 58.100 0.069 0.000 1.065 542 Y CB 1.350 39.829 38.460 0.032 0.000 1.319 542 Y HN 0.603 nan 8.280 nan 0.000 0.453 543 R N 2.061 122.184 120.500 -0.628 0.000 2.637 543 R HA 0.372 4.712 4.340 0.001 0.000 0.269 543 R C -0.434 175.709 176.300 -0.262 0.000 1.089 543 R CA -0.732 55.118 56.100 -0.416 0.000 1.177 543 R CB 0.660 30.665 30.300 -0.493 0.000 1.091 543 R HN 0.526 nan 8.270 nan 0.000 0.540 668 I N 1.943 122.558 120.570 0.075 0.000 2.581 668 I HA 0.076 4.246 4.170 0.001 0.000 0.285 668 I C 0.687 176.824 176.117 0.033 0.000 1.129 668 I CA 0.819 62.135 61.300 0.027 0.000 1.397 668 I CB 0.786 38.772 38.000 -0.023 0.000 1.399 668 I HN 0.105 nan 8.210 nan 0.000 0.537 669 D N 3.505 123.906 120.400 0.002 0.000 2.520 669 D HA 0.087 4.727 4.640 0.001 0.000 0.223 669 D C 0.101 176.399 176.300 -0.004 0.000 1.186 669 D CA 0.236 54.242 54.000 0.009 0.000 0.821 669 D CB 0.792 41.598 40.800 0.010 0.000 1.072 669 D HN 0.608 nan 8.370 nan 0.000 0.518 670 S N -1.926 113.757 115.700 -0.027 0.000 2.615 670 S HA 0.600 5.071 4.470 0.001 0.000 0.268 670 S C 0.956 175.522 174.600 -0.056 0.000 1.146 670 S CA -0.269 57.917 58.200 -0.024 0.000 0.818 670 S CB 0.825 64.018 63.200 -0.011 0.000 1.111 670 S HN -0.076 nan 8.310 nan 0.000 0.465 671 A N 0.737 123.549 122.820 -0.012 0.000 1.940 671 A HA -0.074 4.247 4.320 0.001 0.000 0.219 671 A C 1.659 179.204 177.584 -0.064 0.000 1.176 671 A CA 2.411 54.439 52.037 -0.015 0.000 0.631 671 A CB -1.486 17.646 19.000 0.220 0.000 0.814 671 A HN 0.962 nan 8.150 nan 0.000 0.446 672 D N -0.227 120.151 120.400 -0.038 0.000 2.149 672 D HA -0.154 4.486 4.640 0.001 0.000 0.198 672 D C 1.205 177.459 176.300 -0.076 0.000 0.990 672 D CA 1.540 55.504 54.000 -0.059 0.000 0.839 672 D CB -0.112 40.659 40.800 -0.049 0.000 0.948 672 D HN 0.395 nan 8.370 nan 0.000 0.460 673 D N -0.416 119.934 120.400 -0.082 0.000 2.144 673 D HA -0.086 4.555 4.640 0.001 0.000 0.200 673 D C 2.200 178.417 176.300 -0.138 0.000 0.978 673 D CA 0.387 54.334 54.000 -0.088 0.000 0.833 673 D CB -0.202 40.556 40.800 -0.071 0.000 0.961 673 D HN 0.313 nan 8.370 nan 0.000 0.470 674 L N 0.565 121.653 121.223 -0.225 0.000 2.056 674 L HA -0.105 4.236 4.340 0.001 0.000 0.207 674 L C 2.413 179.096 176.870 -0.312 0.000 1.078 674 L CA 1.045 55.668 54.840 -0.361 0.000 0.749 674 L CB -0.315 41.361 42.059 -0.638 0.000 0.901 674 L HN -0.014 nan 8.230 nan 0.000 0.433 675 A N 0.731 123.398 122.820 -0.255 0.000 2.015 675 A HA -0.189 4.131 4.320 0.001 0.000 0.219 675 A C 1.927 179.494 177.584 -0.028 0.000 1.163 675 A CA 1.549 53.517 52.037 -0.116 0.000 0.646 675 A CB -0.360 18.609 19.000 -0.052 0.000 0.806 675 A HN 0.537 nan 8.150 nan 0.000 0.448 676 K N -0.270 120.104 120.400 -0.044 0.000 2.500 676 K HA 0.205 4.525 4.320 0.001 0.000 0.206 676 K C -0.115 176.480 176.600 -0.008 0.000 1.034 676 K CA -0.118 56.161 56.287 -0.013 0.000 1.179 676 K CB -0.056 32.434 32.500 -0.017 0.000 0.884 676 K HN 0.596 nan 8.250 nan 0.000 0.493 677 Q N -1.568 118.222 119.800 -0.016 0.000 2.687 677 Q HA 0.321 4.661 4.340 0.001 0.000 0.305 677 Q C 0.071 176.075 176.000 0.006 0.000 1.006 677 Q CA -0.988 54.814 55.803 -0.002 0.000 0.763 677 Q CB 1.532 30.259 28.738 -0.017 0.000 1.506 677 Q HN -0.071 nan 8.270 nan 0.000 0.459 678 T N -2.112 112.463 114.554 0.035 0.000 3.028 678 T HA 0.151 4.502 4.350 0.001 0.000 0.262 678 T C 0.921 175.676 174.700 0.092 0.000 0.916 678 T CA 0.526 62.679 62.100 0.088 0.000 0.873 678 T CB 0.033 68.987 68.868 0.143 0.000 1.232 678 T HN 0.605 nan 8.240 nan 0.000 0.529 679 K N 1.032 121.469 120.400 0.062 0.000 2.032 679 K HA 0.064 4.385 4.320 0.001 0.000 0.209 679 K C 0.367 177.017 176.600 0.082 0.000 1.048 679 K CA 1.038 57.368 56.287 0.071 0.000 0.927 679 K CB -0.153 32.383 32.500 0.059 0.000 0.712 679 K HN 0.436 nan 8.250 nan 0.000 0.441 680 I N 2.828 123.427 120.570 0.049 0.000 2.337 680 I HA 0.064 4.234 4.170 0.001 0.000 0.291 680 I C -0.008 176.122 176.117 0.022 0.000 1.046 680 I CA -0.316 61.010 61.300 0.045 0.000 1.324 680 I CB 1.171 39.136 38.000 -0.058 0.000 1.409 680 I HN 0.207 nan 8.210 nan 0.000 0.494 681 E N 5.943 126.208 120.200 0.109 0.000 2.371 681 E HA 0.400 4.751 4.350 0.001 0.000 0.257 681 E C -1.312 175.264 176.600 -0.041 0.000 1.134 681 E CA -0.254 56.208 56.400 0.104 0.000 0.919 681 E CB 1.152 31.062 29.700 0.349 0.000 1.025 681 E HN 0.523 nan 8.360 nan 0.000 0.438 682 Y N -2.371 117.837 120.300 -0.154 0.000 2.656 682 Y HA 0.726 5.277 4.550 0.001 0.000 0.334 682 Y C -0.242 175.616 175.900 -0.070 0.000 1.179 682 Y CA -0.879 56.949 58.100 -0.454 0.000 1.050 682 Y CB 1.246 39.428 38.460 -0.462 0.000 1.308 682 Y HN 0.608 nan 8.280 nan 0.000 0.456 683 G N -0.038 108.818 108.800 0.095 0.000 2.494 683 G HA2 0.828 4.789 3.960 0.001 0.000 0.308 683 G HA3 0.828 4.789 3.960 0.001 0.000 0.308 683 G C -1.908 173.169 174.900 0.295 0.000 1.263 683 G CA -0.337 44.940 45.100 0.296 0.000 0.840 683 G HN 1.570 nan 8.290 nan 0.000 0.479 684 A N -1.693 121.346 122.820 0.365 0.000 2.557 684 A HA 0.756 5.077 4.320 0.001 0.000 0.292 684 A C -0.976 176.858 177.584 0.416 0.000 1.139 684 A CA -0.342 51.842 52.037 0.245 0.000 0.665 684 A CB 0.830 19.874 19.000 0.073 0.000 1.285 684 A HN 1.607 nan 8.150 nan 0.000 0.433 685 V N 1.685 121.806 119.914 0.344 0.000 2.585 685 V HA 0.130 4.250 4.120 0.001 0.000 0.296 685 V C 0.828 177.068 176.094 0.243 0.000 1.035 685 V CA 0.246 62.744 62.300 0.330 0.000 1.084 685 V CB 0.780 32.777 31.823 0.292 0.000 0.953 685 V HN 0.864 nan 8.190 nan 0.000 0.483 686 E N 4.200 124.535 120.200 0.225 0.000 2.376 686 E HA 0.025 4.376 4.350 0.001 0.000 0.266 686 E C -0.059 176.645 176.600 0.174 0.000 1.009 686 E CA -0.150 56.363 56.400 0.188 0.000 0.902 686 E CB 0.215 30.006 29.700 0.153 0.000 0.972 686 E HN 0.771 nan 8.360 nan 0.000 0.439 687 D N 2.019 122.509 120.400 0.150 0.000 2.835 687 D HA -0.140 4.500 4.640 0.001 0.000 0.230 687 D C -0.278 176.120 176.300 0.164 0.000 1.130 687 D CA 1.288 55.365 54.000 0.129 0.000 0.738 687 D CB -1.387 39.487 40.800 0.123 0.000 1.090 687 D HN 0.528 nan 8.370 nan 0.000 0.433 688 G N -1.573 107.311 108.800 0.139 0.000 2.685 688 G HA2 0.652 4.613 3.960 0.001 0.000 0.298 688 G HA3 0.652 4.613 3.960 0.001 0.000 0.298 688 G C 1.029 175.961 174.900 0.053 0.000 1.277 688 G CA -0.012 45.143 45.100 0.092 0.000 0.986 688 G HN 0.145 nan 8.290 nan 0.000 0.487 689 A N -0.610 122.208 122.820 -0.003 0.000 1.933 689 A HA 0.013 4.333 4.320 0.001 0.000 0.218 689 A C 2.383 179.982 177.584 0.024 0.000 1.175 689 A CA 2.610 54.648 52.037 0.001 0.000 0.628 689 A CB -0.927 18.048 19.000 -0.041 0.000 0.814 689 A HN 0.577 nan 8.150 nan 0.000 0.444 690 T N -0.309 114.257 114.554 0.020 0.000 2.737 690 T HA -0.169 4.182 4.350 0.001 0.000 0.265 690 T C 1.960 176.840 174.700 0.300 0.000 1.038 690 T CA 1.544 63.708 62.100 0.105 0.000 1.144 690 T CB -0.305 68.590 68.868 0.045 0.000 0.866 690 T HN 0.491 nan 8.240 nan 0.000 0.434 691 M N 1.022 120.755 119.600 0.223 0.000 2.082 691 M HA -0.183 4.298 4.480 0.001 0.000 0.258 691 M C 2.162 178.516 176.300 0.090 0.000 1.069 691 M CA 1.774 57.226 55.300 0.253 0.000 1.102 691 M CB -0.623 32.106 32.600 0.215 0.000 1.336 691 M HN 0.205 nan 8.290 nan 0.000 0.404 692 T N 0.448 115.012 114.554 0.017 0.000 2.833 692 T HA -0.164 4.187 4.350 0.001 0.000 0.269 692 T C 1.295 175.924 174.700 -0.119 0.000 1.054 692 T CA 1.497 63.530 62.100 -0.111 0.000 1.135 692 T CB -0.554 68.267 68.868 -0.078 0.000 0.869 692 T HN 0.514 nan 8.240 nan 0.000 0.466 693 F N 1.213 121.064 119.950 -0.165 0.000 2.095 693 F HA -0.087 4.441 4.527 0.001 0.000 0.298 693 F C 1.636 177.237 175.800 -0.332 0.000 1.104 693 F CA 1.264 59.104 58.000 -0.266 0.000 1.232 693 F CB -0.477 38.295 39.000 -0.379 0.000 0.987 693 F HN 0.114 nan 8.300 nan 0.000 0.475 694 F N 0.753 120.617 119.950 -0.144 0.000 2.128 694 F HA -0.068 4.460 4.527 0.001 0.000 0.295 694 F C 2.544 178.027 175.800 -0.528 0.000 1.100 694 F CA 1.712 59.604 58.000 -0.179 0.000 1.260 694 F CB -0.943 38.189 39.000 0.219 0.000 1.009 694 F HN -0.142 nan 8.300 nan 0.000 0.476 695 K N 0.782 120.631 120.400 -0.918 0.000 2.089 695 K HA -0.231 4.090 4.320 0.001 0.000 0.210 695 K C 1.534 177.658 176.600 -0.794 0.000 1.048 695 K CA 1.804 57.051 56.287 -1.734 0.000 0.926 695 K CB -0.102 31.549 32.500 -1.415 0.000 0.714 695 K HN 0.197 nan 8.250 nan 0.000 0.448 696 K N 0.147 120.249 120.400 -0.498 0.000 2.374 696 K HA 0.075 4.396 4.320 0.001 0.000 0.196 696 K C 0.297 176.736 176.600 -0.268 0.000 1.023 696 K CA -0.213 55.897 56.287 -0.295 0.000 1.103 696 K CB 0.792 33.181 32.500 -0.185 0.000 0.848 696 K HN -0.012 nan 8.250 nan 0.000 0.528 697 S N 1.194 116.666 115.700 -0.380 0.000 2.549 697 S HA 0.059 4.529 4.470 0.001 0.000 0.283 697 S C 0.853 175.369 174.600 -0.140 0.000 1.320 697 S CA -0.171 57.813 58.200 -0.360 0.000 1.058 697 S CB 0.528 63.415 63.200 -0.522 0.000 0.882 697 S HN 0.052 nan 8.310 nan 0.000 0.498 698 K N 3.510 123.848 120.400 -0.104 0.000 2.358 698 K HA 0.275 4.596 4.320 0.001 0.000 0.197 698 K C 0.110 176.691 176.600 -0.032 0.000 1.025 698 K CA 0.069 56.328 56.287 -0.047 0.000 1.104 698 K CB 0.020 32.493 32.500 -0.045 0.000 0.855 698 K HN 0.633 nan 8.250 nan 0.000 0.531 699 I N 1.376 121.927 120.570 -0.032 0.000 2.556 699 I HA -0.085 4.086 4.170 0.001 0.000 0.284 699 I C 1.997 178.062 176.117 -0.087 0.000 1.114 699 I CA 0.009 61.275 61.300 -0.057 0.000 1.418 699 I CB 1.187 39.168 38.000 -0.032 0.000 1.394 699 I HN 0.051 nan 8.210 nan 0.000 0.552 700 S N 4.002 119.640 115.700 -0.103 0.000 2.404 700 S HA -0.257 4.214 4.470 0.001 0.000 0.230 700 S C 1.901 176.449 174.600 -0.087 0.000 1.046 700 S CA 2.713 60.868 58.200 -0.075 0.000 1.135 700 S CB -0.189 62.965 63.200 -0.076 0.000 1.056 700 S HN 0.843 nan 8.310 nan 0.000 0.426 701 T N 0.548 114.966 114.554 -0.227 0.000 2.699 701 T HA -0.112 4.239 4.350 0.001 0.000 0.268 701 T C 1.524 176.215 174.700 -0.015 0.000 1.036 701 T CA 1.923 63.895 62.100 -0.213 0.000 1.147 701 T CB -0.490 68.137 68.868 -0.401 0.000 0.862 701 T HN 0.579 nan 8.240 nan 0.000 0.446 702 Y N 0.940 121.339 120.300 0.165 0.000 2.314 702 Y HA 0.124 4.675 4.550 0.001 0.000 0.294 702 Y C 2.273 178.377 175.900 0.340 0.000 1.119 702 Y CA -0.273 58.015 58.100 0.313 0.000 1.179 702 Y CB -1.022 37.498 38.460 0.100 0.000 1.025 702 Y HN 0.263 nan 8.280 nan 0.000 0.541 703 D N 0.512 121.094 120.400 0.302 0.000 2.123 703 D HA -0.210 4.431 4.640 0.001 0.000 0.196 703 D C 2.199 178.687 176.300 0.315 0.000 0.992 703 D CA 1.595 55.764 54.000 0.281 0.000 0.833 703 D CB 0.008 40.897 40.800 0.150 0.000 0.954 703 D HN 0.204 nan 8.370 nan 0.000 0.455 704 K N -0.621 119.919 120.400 0.234 0.000 2.026 704 K HA -0.153 4.168 4.320 0.001 0.000 0.208 704 K C 2.188 178.961 176.600 0.289 0.000 1.048 704 K CA 1.333 57.743 56.287 0.206 0.000 0.929 704 K CB -0.082 32.496 32.500 0.131 0.000 0.713 704 K HN 0.232 nan 8.250 nan 0.000 0.439 705 M N -0.506 119.313 119.600 0.366 0.000 2.175 705 M HA -0.171 4.310 4.480 0.001 0.000 0.264 705 M C 2.028 178.603 176.300 0.458 0.000 1.063 705 M CA 1.303 56.863 55.300 0.433 0.000 1.119 705 M CB -0.384 32.400 32.600 0.306 0.000 1.377 705 M HN 0.420 nan 8.290 nan 0.000 0.415 706 W N 1.397 122.874 121.300 0.295 0.000 2.358 706 W HA -0.219 4.441 4.660 0.001 0.000 0.303 706 W C 2.200 178.820 176.519 0.168 0.000 1.208 706 W CA 1.573 59.054 57.345 0.226 0.000 1.274 706 W CB -0.135 29.465 29.460 0.234 0.000 1.138 706 W HN 0.233 nan 8.180 nan 0.000 0.515 707 A N 0.604 123.457 122.820 0.055 0.000 1.917 707 A HA -0.291 4.030 4.320 0.001 0.000 0.219 707 A C 1.858 179.347 177.584 -0.159 0.000 1.182 707 A CA 1.847 53.822 52.037 -0.104 0.000 0.633 707 A CB -1.637 17.395 19.000 0.054 0.000 0.819 707 A HN 0.471 nan 8.150 nan 0.000 0.448 708 F N 0.029 119.887 119.950 -0.154 0.000 2.069 708 F HA -0.195 4.333 4.527 0.001 0.000 0.298 708 F C 2.385 177.977 175.800 -0.346 0.000 1.113 708 F CA 2.276 60.142 58.000 -0.224 0.000 1.214 708 F CB -0.244 38.623 39.000 -0.222 0.000 0.978 708 F HN 0.164 nan 8.300 nan 0.000 0.474 709 M N -0.216 119.286 119.600 -0.164 0.000 2.099 709 M HA -0.183 4.298 4.480 0.001 0.000 0.262 709 M C 2.504 178.468 176.300 -0.561 0.000 1.067 709 M CA 1.941 57.070 55.300 -0.284 0.000 1.124 709 M CB -0.592 31.958 32.600 -0.084 0.000 1.353 709 M HN 0.370 nan 8.290 nan 0.000 0.410 710 S N -0.088 115.008 115.700 -1.007 0.000 2.383 710 S HA -0.112 4.358 4.470 0.001 0.000 0.227 710 S C 1.919 176.232 174.600 -0.478 0.000 1.026 710 S CA 1.400 59.046 58.200 -0.924 0.000 0.981 710 S CB -0.755 61.682 63.200 -1.271 0.000 0.818 710 S HN 0.552 nan 8.310 nan 0.000 0.472 711 S N 1.472 116.902 115.700 -0.450 0.000 2.481 711 S HA 0.119 4.590 4.470 0.001 0.000 0.231 711 S C 1.391 175.797 174.600 -0.322 0.000 0.996 711 S CA -0.010 57.996 58.200 -0.324 0.000 0.942 711 S CB -0.337 62.685 63.200 -0.297 0.000 0.768 711 S HN 0.648 nan 8.310 nan 0.000 0.520 712 R N 0.703 120.968 120.500 -0.393 0.000 2.690 712 R HA 0.303 4.644 4.340 0.001 0.000 0.419 712 R C 1.513 177.677 176.300 -0.226 0.000 1.090 712 R CA -0.193 55.703 56.100 -0.339 0.000 1.064 712 R CB 0.238 30.228 30.300 -0.516 0.000 1.391 712 R HN 0.521 nan 8.270 nan 0.000 0.586 713 R N 0.379 120.762 120.500 -0.194 0.000 2.200 713 R HA -0.149 4.192 4.340 0.001 0.000 0.234 713 R C 1.131 177.404 176.300 -0.045 0.000 1.127 713 R CA 1.319 57.356 56.100 -0.105 0.000 0.989 713 R CB -0.165 30.085 30.300 -0.083 0.000 0.869 713 R HN 0.301 nan 8.270 nan 0.000 0.459 714 Q N 1.047 120.810 119.800 -0.062 0.000 2.123 714 Q HA -0.077 4.263 4.340 0.001 0.000 0.199 714 Q C 2.096 178.077 176.000 -0.033 0.000 0.966 714 Q CA 1.967 57.747 55.803 -0.038 0.000 0.845 714 Q CB 0.199 28.909 28.738 -0.046 0.000 0.907 714 Q HN 0.619 nan 8.270 nan 0.000 0.439 715 S N -0.630 115.041 115.700 -0.050 0.000 2.475 715 S HA -0.013 4.458 4.470 0.001 0.000 0.224 715 S C 1.926 176.526 174.600 -0.001 0.000 1.042 715 S CA 0.500 58.677 58.200 -0.038 0.000 0.935 715 S CB 0.000 63.167 63.200 -0.054 0.000 0.801 715 S HN 0.267 nan 8.310 nan 0.000 0.509 716 V N -0.854 119.083 119.914 0.039 0.000 3.431 716 V HA 0.478 4.599 4.120 0.001 0.000 0.253 716 V C 0.536 176.780 176.094 0.250 0.000 1.184 716 V CA -0.234 62.184 62.300 0.196 0.000 1.104 716 V CB -0.713 31.237 31.823 0.211 0.000 0.799 716 V HN 0.372 nan 8.190 nan 0.000 0.462 717 L N 2.916 124.232 121.223 0.155 0.000 2.305 717 L HA 0.615 4.955 4.340 0.001 0.000 0.281 717 L C -0.006 176.958 176.870 0.156 0.000 1.085 717 L CA -0.448 54.511 54.840 0.198 0.000 0.813 717 L CB 1.483 43.641 42.059 0.165 0.000 1.157 717 L HN 0.310 nan 8.230 nan 0.000 0.436 718 V N 0.370 120.407 119.914 0.204 0.000 3.166 718 V HA 0.505 4.625 4.120 0.001 0.000 0.317 718 V C 0.642 176.822 176.094 0.144 0.000 1.136 718 V CA -0.854 61.520 62.300 0.123 0.000 1.035 718 V CB 2.043 33.899 31.823 0.055 0.000 1.110 718 V HN 0.623 nan 8.190 nan 0.000 0.450 719 K N 0.838 121.297 120.400 0.098 0.000 2.243 719 K HA 0.227 4.547 4.320 0.001 0.000 0.201 719 K C 0.759 177.447 176.600 0.147 0.000 1.051 719 K CA 1.280 57.633 56.287 0.109 0.000 0.970 719 K CB 0.063 32.605 32.500 0.070 0.000 0.755 719 K HN 1.021 nan 8.250 nan 0.000 0.465 720 S N -1.067 114.722 115.700 0.148 0.000 2.625 720 S HA 0.344 4.815 4.470 0.001 0.000 0.271 720 S C 0.376 175.098 174.600 0.203 0.000 1.161 720 S CA -0.906 57.407 58.200 0.188 0.000 0.820 720 S CB 1.219 64.498 63.200 0.132 0.000 1.137 720 S HN -0.127 nan 8.310 nan 0.000 0.470 721 N N 1.002 119.865 118.700 0.272 0.000 2.166 721 N HA -0.117 4.624 4.740 0.001 0.000 0.186 721 N C 1.487 177.070 175.510 0.122 0.000 1.019 721 N CA 1.474 54.721 53.050 0.328 0.000 0.856 721 N CB -0.291 38.419 38.487 0.370 0.000 0.993 721 N HN 0.838 nan 8.380 nan 0.000 0.426 722 E N 1.201 121.462 120.200 0.101 0.000 2.077 722 E HA -0.190 4.161 4.350 0.001 0.000 0.193 722 E C 1.703 178.280 176.600 -0.038 0.000 0.989 722 E CA 0.869 57.300 56.400 0.050 0.000 0.800 722 E CB 0.035 29.778 29.700 0.070 0.000 0.746 722 E HN 0.367 nan 8.360 nan 0.000 0.452 723 E N -0.584 119.582 120.200 -0.057 0.000 2.153 723 E HA -0.143 4.208 4.350 0.001 0.000 0.194 723 E C 1.933 178.372 176.600 -0.269 0.000 0.988 723 E CA 1.112 57.443 56.400 -0.116 0.000 0.811 723 E CB -0.210 29.448 29.700 -0.070 0.000 0.746 723 E HN 0.346 nan 8.360 nan 0.000 0.466 724 G N 0.923 109.427 108.800 -0.493 0.000 2.403 724 G HA2 -0.185 3.775 3.960 0.001 0.000 0.216 724 G HA3 -0.185 3.775 3.960 0.001 0.000 0.216 724 G C 1.549 176.053 174.900 -0.661 0.000 1.154 724 G CA 0.558 44.993 45.100 -1.108 0.000 0.784 724 G HN 0.230 nan 8.290 nan 0.000 0.538 725 I N -0.080 120.283 120.570 -0.346 0.000 2.315 725 I HA -0.129 4.042 4.170 0.001 0.000 0.248 725 I C 2.797 178.896 176.117 -0.029 0.000 1.117 725 I CA 0.956 62.222 61.300 -0.055 0.000 1.404 725 I CB -0.027 38.003 38.000 0.051 0.000 1.071 725 I HN 0.135 nan 8.210 nan 0.000 0.419 726 Q N 0.760 120.516 119.800 -0.072 0.000 2.167 726 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 726 Q C 2.258 178.223 176.000 -0.058 0.000 0.970 726 Q CA 1.396 57.169 55.803 -0.049 0.000 0.855 726 Q CB 0.004 28.709 28.738 -0.054 0.000 0.911 726 Q HN 0.287 nan 8.270 nan 0.000 0.438 727 R N -0.857 119.568 120.500 -0.125 0.000 2.073 727 R HA -0.084 4.257 4.340 0.001 0.000 0.234 727 R C 2.172 178.513 176.300 0.069 0.000 1.134 727 R CA 1.538 57.545 56.100 -0.155 0.000 0.952 727 R CB -0.627 29.334 30.300 -0.565 0.000 0.850 727 R HN 0.186 nan 8.270 nan 0.000 0.433 728 V N 1.858 121.894 119.914 0.203 0.000 2.332 728 V HA -0.242 3.878 4.120 0.001 0.000 0.248 728 V C 2.384 178.556 176.094 0.130 0.000 1.055 728 V CA 1.690 64.154 62.300 0.274 0.000 1.038 728 V CB -0.472 31.514 31.823 0.272 0.000 0.651 728 V HN 0.279 nan 8.190 nan 0.000 0.450 729 L N 0.390 121.655 121.223 0.069 0.000 2.217 729 L HA -0.069 4.271 4.340 0.001 0.000 0.211 729 L C 2.264 179.147 176.870 0.022 0.000 1.107 729 L CA 1.827 56.685 54.840 0.031 0.000 0.783 729 L CB -0.552 41.517 42.059 0.018 0.000 0.919 729 L HN 0.595 nan 8.230 nan 0.000 0.442 730 T N -5.031 109.536 114.554 0.022 0.000 3.044 730 T HA 0.234 4.585 4.350 0.001 0.000 0.260 730 T C 0.389 175.105 174.700 0.026 0.000 1.019 730 T CA 0.161 62.267 62.100 0.011 0.000 0.921 730 T CB 0.239 69.101 68.868 -0.010 0.000 1.053 730 T HN 0.261 nan 8.240 nan 0.000 0.533 731 S N -0.265 115.472 115.700 0.063 0.000 2.611 731 S HA 0.446 4.917 4.470 0.001 0.000 0.268 731 S C -1.916 172.793 174.600 0.181 0.000 1.156 731 S CA -0.844 57.414 58.200 0.095 0.000 0.817 731 S CB 1.188 64.428 63.200 0.068 0.000 1.122 731 S HN -0.047 nan 8.310 nan 0.000 0.466 732 D N 1.247 121.765 120.400 0.197 0.000 2.498 732 D HA 0.334 4.975 4.640 0.001 0.000 0.229 732 D C -1.303 175.215 176.300 0.364 0.000 1.188 732 D CA 0.486 54.649 54.000 0.271 0.000 1.028 732 D CB -0.758 40.164 40.800 0.203 0.000 1.087 732 D HN 0.502 nan 8.370 nan 0.000 0.510 733 Y N 1.390 121.859 120.300 0.281 0.000 2.362 733 Y HA 0.509 5.059 4.550 0.001 0.000 0.326 733 Y C -1.347 174.740 175.900 0.311 0.000 1.083 733 Y CA -1.023 57.214 58.100 0.229 0.000 1.073 733 Y CB 1.144 39.701 38.460 0.162 0.000 1.211 733 Y HN 0.233 nan 8.280 nan 0.000 0.433 734 A N 5.572 128.236 122.820 -0.261 0.000 2.306 734 A HA 0.661 4.982 4.320 0.001 0.000 0.314 734 A C -1.964 175.434 177.584 -0.309 0.000 1.164 734 A CA -0.403 51.517 52.037 -0.195 0.000 0.822 734 A CB 0.434 19.169 19.000 -0.442 0.000 1.130 734 A HN 0.639 nan 8.150 nan 0.000 0.496 735 F N 3.543 123.399 119.950 -0.157 0.000 2.449 735 F HA 0.470 4.997 4.527 0.001 0.000 0.342 735 F C -0.746 175.055 175.800 0.001 0.000 1.127 735 F CA -1.608 56.363 58.000 -0.048 0.000 0.975 735 F CB 1.271 40.386 39.000 0.193 0.000 1.146 735 F HN 0.310 nan 8.300 nan 0.000 0.444 736 L N 8.138 129.112 121.223 -0.415 0.000 2.315 736 L HA 0.369 4.709 4.340 0.001 0.000 0.283 736 L C -0.051 176.429 176.870 -0.650 0.000 1.089 736 L CA 0.207 54.817 54.840 -0.384 0.000 0.833 736 L CB -0.088 41.837 42.059 -0.222 0.000 1.170 736 L HN 0.837 nan 8.230 nan 0.000 0.442 737 M N 1.380 120.734 119.600 -0.409 0.000 2.924 737 M HA 0.578 5.059 4.480 0.001 0.000 0.271 737 M C -0.965 175.263 176.300 -0.121 0.000 1.280 737 M CA -0.998 54.107 55.300 -0.324 0.000 0.813 737 M CB 2.289 34.711 32.600 -0.296 0.000 1.658 737 M HN 0.195 nan 8.290 nan 0.000 0.467 738 E N 1.111 121.286 120.200 -0.041 0.000 2.331 738 E HA 0.231 4.582 4.350 0.001 0.000 0.272 738 E C 0.624 177.254 176.600 0.050 0.000 1.036 738 E CA 0.053 56.441 56.400 -0.019 0.000 0.864 738 E CB 1.410 31.124 29.700 0.023 0.000 1.035 738 E HN 0.764 nan 8.360 nan 0.000 0.408 739 S N 1.305 117.002 115.700 -0.006 0.000 2.399 739 S HA -0.217 4.254 4.470 0.001 0.000 0.231 739 S C 1.923 176.590 174.600 0.113 0.000 1.022 739 S CA 1.568 59.785 58.200 0.028 0.000 0.983 739 S CB -0.685 62.492 63.200 -0.038 0.000 0.803 739 S HN 0.701 nan 8.310 nan 0.000 0.480 740 T N 0.489 115.119 114.554 0.125 0.000 2.684 740 T HA -0.143 4.208 4.350 0.001 0.000 0.267 740 T C 1.905 176.952 174.700 0.580 0.000 1.036 740 T CA 1.986 64.244 62.100 0.264 0.000 1.148 740 T CB -1.600 67.442 68.868 0.290 0.000 0.863 740 T HN 0.463 nan 8.240 nan 0.000 0.436 741 T N 1.920 116.782 114.554 0.513 0.000 2.904 741 T HA 0.208 4.558 4.350 0.001 0.000 0.267 741 T C 1.968 176.916 174.700 0.413 0.000 1.059 741 T CA 0.761 63.157 62.100 0.492 0.000 1.137 741 T CB -0.413 68.713 68.868 0.430 0.000 0.879 741 T HN 0.369 nan 8.240 nan 0.000 0.467 742 I N 1.105 121.864 120.570 0.315 0.000 2.226 742 I HA -0.160 4.011 4.170 0.001 0.000 0.245 742 I C 2.773 179.045 176.117 0.259 0.000 1.100 742 I CA 1.331 62.781 61.300 0.249 0.000 1.374 742 I CB -0.334 37.768 38.000 0.169 0.000 1.057 742 I HN 0.328 nan 8.210 nan 0.000 0.413 743 E N 0.984 121.370 120.200 0.310 0.000 2.085 743 E HA -0.294 4.056 4.350 0.001 0.000 0.194 743 E C 2.200 179.039 176.600 0.399 0.000 0.994 743 E CA 1.552 58.147 56.400 0.325 0.000 0.801 743 E CB -0.146 29.748 29.700 0.323 0.000 0.743 743 E HN 0.420 nan 8.360 nan 0.000 0.453 744 F N 0.698 120.844 119.950 0.327 0.000 2.102 744 F HA -0.183 4.344 4.527 0.001 0.000 0.298 744 F C 2.043 177.860 175.800 0.029 0.000 1.105 744 F CA 1.328 59.343 58.000 0.025 0.000 1.239 744 F CB -0.383 38.403 39.000 -0.357 0.000 0.991 744 F HN -0.119 nan 8.300 nan 0.000 0.474 745 V N 0.435 120.413 119.914 0.107 0.000 2.295 745 V HA -0.331 3.790 4.120 0.001 0.000 0.246 745 V C 2.548 178.616 176.094 -0.043 0.000 1.049 745 V CA 2.446 64.753 62.300 0.012 0.000 1.024 745 V CB -1.533 30.388 31.823 0.164 0.000 0.648 745 V HN 0.625 nan 8.190 nan 0.000 0.447 746 T N -2.281 112.290 114.554 0.029 0.000 3.072 746 T HA -0.170 4.181 4.350 0.001 0.000 0.266 746 T C 1.593 176.282 174.700 -0.018 0.000 1.127 746 T CA 1.089 63.202 62.100 0.022 0.000 1.107 746 T CB -0.240 68.665 68.868 0.061 0.000 0.910 746 T HN 0.547 nan 8.240 nan 0.000 0.513 747 Q N 0.054 119.818 119.800 -0.061 0.000 2.432 747 Q HA 0.234 4.575 4.340 0.001 0.000 0.205 747 Q C 2.145 178.058 176.000 -0.144 0.000 0.945 747 Q CA 0.474 56.229 55.803 -0.081 0.000 0.924 747 Q CB 0.194 28.893 28.738 -0.064 0.000 1.016 747 Q HN 0.477 nan 8.270 nan 0.000 0.503 748 R N -0.652 119.724 120.500 -0.207 0.000 2.344 748 R HA 0.139 4.480 4.340 0.001 0.000 0.209 748 R C -0.411 175.822 176.300 -0.111 0.000 0.886 748 R CA 0.129 56.108 56.100 -0.202 0.000 1.040 748 R CB 0.737 30.826 30.300 -0.351 0.000 1.114 748 R HN 0.024 nan 8.270 nan 0.000 0.547 749 N N -0.556 118.097 118.700 -0.078 0.000 2.682 749 N HA 0.133 4.874 4.740 0.001 0.000 0.252 749 N C -0.592 174.903 175.510 -0.025 0.000 1.081 749 N CA -0.289 52.738 53.050 -0.038 0.000 0.844 749 N CB 1.398 39.874 38.487 -0.018 0.000 1.167 749 N HN 0.002 nan 8.380 nan 0.000 0.523 750 C N 0.320 119.605 119.300 -0.024 0.000 2.485 750 C HA -0.028 4.433 4.460 0.001 0.000 0.283 750 C C 1.757 176.739 174.990 -0.014 0.000 1.478 750 C CA 0.164 59.172 59.018 -0.016 0.000 1.741 750 C CB -1.404 26.327 27.740 -0.016 0.000 1.675 750 C HN 0.729 nan 8.230 nan 0.000 0.573 751 N N 0.385 119.074 118.700 -0.017 0.000 2.280 751 N HA 0.100 4.841 4.740 0.001 0.000 0.192 751 N C 0.113 175.605 175.510 -0.029 0.000 1.109 751 N CA 0.278 53.313 53.050 -0.024 0.000 0.855 751 N CB -0.124 38.347 38.487 -0.028 0.000 0.974 751 N HN 0.409 nan 8.380 nan 0.000 0.482 752 L N -0.660 120.558 121.223 -0.008 0.000 2.358 752 L HA 0.610 4.951 4.340 0.001 0.000 0.268 752 L C 0.141 177.027 176.870 0.026 0.000 1.032 752 L CA -0.598 54.248 54.840 0.011 0.000 0.805 752 L CB 1.843 43.928 42.059 0.043 0.000 1.253 752 L HN -0.040 nan 8.230 nan 0.000 0.452 753 T N -0.241 114.344 114.554 0.052 0.000 2.802 753 T HA 0.154 4.504 4.350 0.001 0.000 0.311 753 T C -1.564 173.191 174.700 0.092 0.000 1.405 753 T CA -0.545 61.592 62.100 0.061 0.000 1.016 753 T CB 1.905 70.799 68.868 0.044 0.000 1.352 753 T HN 0.618 nan 8.240 nan 0.000 0.498 754 Q N 2.766 122.613 119.800 0.079 0.000 2.267 754 Q HA 0.467 4.808 4.340 0.001 0.000 0.255 754 Q C -0.702 175.339 176.000 0.068 0.000 0.923 754 Q CA -0.672 55.177 55.803 0.077 0.000 0.925 754 Q CB 0.516 29.290 28.738 0.060 0.000 1.195 754 Q HN 0.496 nan 8.270 nan 0.000 0.417 755 I N 4.383 124.994 120.570 0.068 0.000 2.304 755 I HA 0.367 4.537 4.170 0.001 0.000 0.291 755 I C 0.983 177.113 176.117 0.022 0.000 1.018 755 I CA 0.675 62.007 61.300 0.053 0.000 1.260 755 I CB -0.103 37.930 38.000 0.055 0.000 1.390 755 I HN 0.958 nan 8.210 nan 0.000 0.475 756 G N 5.165 113.977 108.800 0.019 0.000 2.698 756 G HA2 -0.087 3.874 3.960 0.001 0.000 0.233 756 G HA3 -0.087 3.874 3.960 0.001 0.000 0.233 756 G C 0.172 175.075 174.900 0.004 0.000 1.352 756 G CA -0.300 44.806 45.100 0.010 0.000 0.879 756 G HN 0.959 nan 8.290 nan 0.000 0.567 757 G N -1.653 107.146 108.800 -0.002 0.000 2.574 757 G HA2 0.647 4.608 3.960 0.001 0.000 0.248 757 G HA3 0.647 4.608 3.960 0.001 0.000 0.248 757 G C -0.359 174.520 174.900 -0.036 0.000 1.422 757 G CA -0.546 44.544 45.100 -0.016 0.000 1.051 757 G HN 0.893 nan 8.290 nan 0.000 0.560 758 L N 0.281 121.470 121.223 -0.058 0.000 2.331 758 L HA 0.323 4.664 4.340 0.001 0.000 0.278 758 L C 1.586 178.386 176.870 -0.116 0.000 1.106 758 L CA 0.108 54.886 54.840 -0.103 0.000 0.824 758 L CB 1.246 43.234 42.059 -0.119 0.000 1.142 758 L HN 0.420 nan 8.230 nan 0.000 0.443 759 I N 1.362 121.816 120.570 -0.194 0.000 2.500 759 I HA -0.081 4.090 4.170 0.001 0.000 0.252 759 I C 0.314 176.235 176.117 -0.326 0.000 1.142 759 I CA 0.678 61.830 61.300 -0.246 0.000 1.451 759 I CB 0.062 37.804 38.000 -0.431 0.000 1.093 759 I HN 0.765 nan 8.210 nan 0.000 0.430 760 D N -1.425 118.732 120.400 -0.405 0.000 2.812 760 D HA 0.268 4.909 4.640 0.001 0.000 0.318 760 D C -0.793 175.350 176.300 -0.263 0.000 1.234 760 D CA -0.562 53.230 54.000 -0.346 0.000 0.989 760 D CB 1.521 41.977 40.800 -0.573 0.000 1.442 760 D HN -0.216 nan 8.370 nan 0.000 0.537 761 S N -1.245 114.327 115.700 -0.213 0.000 2.557 761 S HA 0.673 5.143 4.470 0.001 0.000 0.291 761 S C -1.121 173.360 174.600 -0.199 0.000 1.116 761 S CA -0.686 57.399 58.200 -0.192 0.000 0.992 761 S CB 0.390 63.507 63.200 -0.139 0.000 1.028 761 S HN 0.712 nan 8.310 nan 0.000 0.484 762 K N 2.064 122.320 120.400 -0.240 0.000 2.556 762 K HA 0.801 5.122 4.320 0.001 0.000 0.289 762 K C -0.480 175.928 176.600 -0.320 0.000 1.040 762 K CA -1.218 54.918 56.287 -0.251 0.000 0.894 762 K CB 0.849 33.197 32.500 -0.254 0.000 1.547 762 K HN 0.652 nan 8.250 nan 0.000 0.417 763 G N -0.093 108.504 108.800 -0.337 0.000 2.605 763 G HA2 0.560 4.521 3.960 0.001 0.000 0.296 763 G HA3 0.560 4.521 3.960 0.001 0.000 0.296 763 G C -1.845 172.809 174.900 -0.409 0.000 1.304 763 G CA -0.621 44.233 45.100 -0.409 0.000 0.941 763 G HN 0.304 nan 8.290 nan 0.000 0.475 764 Y N -0.151 119.844 120.300 -0.508 0.000 2.308 764 Y HA 0.647 5.198 4.550 0.001 0.000 0.329 764 Y C 0.915 176.389 175.900 -0.711 0.000 1.111 764 Y CA -0.898 56.817 58.100 -0.642 0.000 1.179 764 Y CB 1.870 39.774 38.460 -0.926 0.000 1.201 764 Y HN 0.684 nan 8.280 nan 0.000 0.483 765 G N 1.055 109.824 108.800 -0.053 0.000 2.574 765 G HA2 0.527 4.488 3.960 0.001 0.000 0.299 765 G HA3 0.527 4.488 3.960 0.001 0.000 0.299 765 G C -1.673 173.549 174.900 0.537 0.000 1.298 765 G CA -0.854 44.393 45.100 0.245 0.000 0.952 765 G HN 0.411 nan 8.290 nan 0.000 0.477 766 V N 0.747 120.952 119.914 0.484 0.000 2.508 766 V HA 0.490 4.611 4.120 0.001 0.000 0.281 766 V C 1.226 177.387 176.094 0.112 0.000 1.041 766 V CA 0.246 62.710 62.300 0.273 0.000 1.016 766 V CB 0.975 32.889 31.823 0.152 0.000 0.984 766 V HN 0.895 nan 8.190 nan 0.000 0.478 767 G N 3.607 112.375 108.800 -0.053 0.000 2.395 767 G HA2 0.611 4.572 3.960 0.001 0.000 0.283 767 G HA3 0.611 4.572 3.960 0.001 0.000 0.283 767 G C -0.068 174.655 174.900 -0.295 0.000 1.178 767 G CA 0.030 44.914 45.100 -0.360 0.000 0.837 767 G HN 0.853 nan 8.290 nan 0.000 0.518 768 T N -0.054 114.296 114.554 -0.340 0.000 2.896 768 T HA 0.703 5.053 4.350 0.001 0.000 0.297 768 T C -3.136 171.380 174.700 -0.305 0.000 1.108 768 T CA -1.970 59.966 62.100 -0.273 0.000 1.004 768 T CB 2.533 71.296 68.868 -0.175 0.000 1.159 768 T HN 0.230 nan 8.240 nan 0.000 0.499 769 P HA 0.175 nan 4.420 nan 0.000 0.269 769 P C -0.103 177.075 177.300 -0.204 0.000 1.209 769 P CA -0.487 62.409 63.100 -0.340 0.000 0.776 769 P CB 0.261 31.544 31.700 -0.695 0.000 0.876 770 M N 2.698 122.218 119.600 -0.132 0.000 2.284 770 M HA 0.214 4.694 4.480 0.001 0.000 0.351 770 M C 1.150 177.438 176.300 -0.020 0.000 1.443 770 M CA 1.769 57.025 55.300 -0.073 0.000 1.031 770 M CB -0.917 31.651 32.600 -0.054 0.000 1.893 770 M HN 0.749 nan 8.290 nan 0.000 0.456 771 G N 2.612 111.401 108.800 -0.020 0.000 2.176 771 G HA2 -0.244 3.716 3.960 0.001 0.000 0.253 771 G HA3 -0.244 3.716 3.960 0.001 0.000 0.253 771 G C 0.183 175.085 174.900 0.004 0.000 0.979 771 G CA 0.362 45.464 45.100 0.002 0.000 0.641 771 G HN 0.897 nan 8.290 nan 0.000 0.530 772 S N 1.328 117.017 115.700 -0.019 0.000 2.549 772 S HA 0.431 4.901 4.470 0.001 0.000 0.286 772 S C 0.088 174.697 174.600 0.014 0.000 1.314 772 S CA -0.090 58.109 58.200 -0.002 0.000 1.062 772 S CB 1.083 64.261 63.200 -0.037 0.000 0.865 772 S HN 0.240 nan 8.310 nan 0.000 0.498 773 P HA 0.019 nan 4.420 nan 0.000 0.242 773 P C 0.291 177.519 177.300 -0.120 0.000 1.197 773 P CA 0.679 63.742 63.100 -0.063 0.000 0.765 773 P CB -0.053 31.581 31.700 -0.110 0.000 0.936 774 Y N 0.004 120.268 120.300 -0.060 0.000 2.490 774 Y HA 0.125 4.676 4.550 0.001 0.000 0.285 774 Y C 2.856 178.727 175.900 -0.047 0.000 1.117 774 Y CA 0.388 58.449 58.100 -0.066 0.000 1.262 774 Y CB -0.296 38.088 38.460 -0.127 0.000 1.043 774 Y HN -0.191 nan 8.280 nan 0.000 0.553 775 R N 0.838 121.391 120.500 0.089 0.000 2.096 775 R HA -0.263 4.077 4.340 0.001 0.000 0.240 775 R C 2.092 178.426 176.300 0.057 0.000 1.139 775 R CA 2.054 58.187 56.100 0.055 0.000 0.952 775 R CB -0.084 30.230 30.300 0.023 0.000 0.854 775 R HN 0.133 nan 8.270 nan 0.000 0.436 776 K N 0.904 121.325 120.400 0.035 0.000 2.057 776 K HA -0.109 4.211 4.320 0.001 0.000 0.206 776 K C 1.897 178.521 176.600 0.040 0.000 1.050 776 K CA 1.777 58.082 56.287 0.030 0.000 0.935 776 K CB 0.017 32.522 32.500 0.008 0.000 0.715 776 K HN 0.159 nan 8.250 nan 0.000 0.439 777 K N 0.006 120.428 120.400 0.036 0.000 2.057 777 K HA -0.074 4.246 4.320 0.001 0.000 0.207 777 K C 2.125 178.784 176.600 0.099 0.000 1.049 777 K CA 1.683 58.004 56.287 0.057 0.000 0.931 777 K CB -0.214 32.313 32.500 0.044 0.000 0.714 777 K HN 0.161 nan 8.250 nan 0.000 0.440 778 I N 0.763 121.406 120.570 0.121 0.000 2.252 778 I HA -0.244 3.926 4.170 0.001 0.000 0.245 778 I C 2.262 178.445 176.117 0.110 0.000 1.102 778 I CA 1.127 62.503 61.300 0.125 0.000 1.385 778 I CB -0.443 37.625 38.000 0.112 0.000 1.064 778 I HN 0.171 nan 8.210 nan 0.000 0.414 779 T N 1.344 115.957 114.554 0.098 0.000 2.635 779 T HA -0.190 4.160 4.350 0.001 0.000 0.267 779 T C 1.929 176.677 174.700 0.081 0.000 1.040 779 T CA 1.634 63.790 62.100 0.093 0.000 1.156 779 T CB -0.298 68.616 68.868 0.077 0.000 0.863 779 T HN 0.220 nan 8.240 nan 0.000 0.430 780 I N 1.061 121.672 120.570 0.067 0.000 2.163 780 I HA -0.248 3.922 4.170 0.001 0.000 0.243 780 I C 2.823 178.977 176.117 0.062 0.000 1.085 780 I CA 1.332 62.666 61.300 0.057 0.000 1.347 780 I CB -0.431 37.597 38.000 0.046 0.000 1.044 780 I HN 0.215 nan 8.210 nan 0.000 0.408 781 A N 0.591 123.456 122.820 0.074 0.000 1.930 781 A HA -0.141 4.180 4.320 0.001 0.000 0.217 781 A C 2.298 179.926 177.584 0.073 0.000 1.175 781 A CA 1.312 53.391 52.037 0.071 0.000 0.627 781 A CB -0.692 18.358 19.000 0.085 0.000 0.815 781 A HN 0.385 nan 8.150 nan 0.000 0.443 782 I N -0.622 120.004 120.570 0.093 0.000 2.252 782 I HA -0.201 3.970 4.170 0.001 0.000 0.245 782 I C 2.152 178.331 176.117 0.104 0.000 1.102 782 I CA 0.689 62.059 61.300 0.116 0.000 1.385 782 I CB -0.203 37.898 38.000 0.167 0.000 1.064 782 I HN 0.209 nan 8.210 nan 0.000 0.414 783 L N 0.400 121.674 121.223 0.086 0.000 2.046 783 L HA -0.239 4.101 4.340 0.001 0.000 0.208 783 L C 2.536 179.441 176.870 0.059 0.000 1.077 783 L CA 1.826 56.707 54.840 0.069 0.000 0.747 783 L CB -1.309 40.782 42.059 0.054 0.000 0.896 783 L HN 0.332 nan 8.230 nan 0.000 0.432 784 Q N -0.936 118.896 119.800 0.054 0.000 2.050 784 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 784 Q C 2.347 178.376 176.000 0.048 0.000 0.980 784 Q CA 1.241 57.071 55.803 0.045 0.000 0.840 784 Q CB -0.216 28.546 28.738 0.039 0.000 0.898 784 Q HN 0.444 nan 8.270 nan 0.000 0.424 785 L N 0.690 121.946 121.223 0.055 0.000 2.083 785 L HA -0.238 4.102 4.340 0.001 0.000 0.209 785 L C 2.787 179.703 176.870 0.076 0.000 1.083 785 L CA 1.143 56.017 54.840 0.057 0.000 0.752 785 L CB -0.554 41.536 42.059 0.051 0.000 0.899 785 L HN 0.371 nan 8.230 nan 0.000 0.433 786 Q N 0.818 120.670 119.800 0.087 0.000 2.020 786 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 786 Q C 1.915 177.955 176.000 0.066 0.000 0.982 786 Q CA 1.888 57.746 55.803 0.092 0.000 0.838 786 Q CB -0.049 28.744 28.738 0.090 0.000 0.899 786 Q HN 0.567 nan 8.270 nan 0.000 0.423 787 E N 0.449 120.679 120.200 0.050 0.000 2.204 787 E HA -0.183 4.168 4.350 0.001 0.000 0.194 787 E C 1.575 178.195 176.600 0.033 0.000 0.989 787 E CA 1.218 57.639 56.400 0.035 0.000 0.824 787 E CB 0.006 29.723 29.700 0.029 0.000 0.756 787 E HN 0.597 nan 8.360 nan 0.000 0.477 788 E N -0.193 120.031 120.200 0.041 0.000 2.489 788 E HA 0.058 4.408 4.350 0.001 0.000 0.193 788 E C 1.034 177.663 176.600 0.049 0.000 1.057 788 E CA 0.489 56.912 56.400 0.038 0.000 0.866 788 E CB 0.331 30.052 29.700 0.034 0.000 0.916 788 E HN 0.178 nan 8.360 nan 0.000 0.500 789 G N 2.126 110.965 108.800 0.064 0.000 2.148 789 G HA2 -0.352 3.608 3.960 0.001 0.000 0.254 789 G HA3 -0.352 3.608 3.960 0.001 0.000 0.254 789 G C 0.979 175.954 174.900 0.124 0.000 0.981 789 G CA 0.595 45.751 45.100 0.094 0.000 0.670 789 G HN 0.271 nan 8.290 nan 0.000 0.528 790 K N 0.376 120.835 120.400 0.097 0.000 2.103 790 K HA 0.269 4.590 4.320 0.001 0.000 0.204 790 K C 2.550 179.215 176.600 0.108 0.000 1.052 790 K CA 1.492 57.830 56.287 0.084 0.000 0.945 790 K CB -0.452 32.078 32.500 0.049 0.000 0.722 790 K HN 0.477 nan 8.250 nan 0.000 0.443 791 L N -0.404 120.905 121.223 0.143 0.000 2.046 791 L HA -0.178 4.163 4.340 0.001 0.000 0.208 791 L C 2.429 179.464 176.870 0.276 0.000 1.077 791 L CA 1.794 56.763 54.840 0.215 0.000 0.747 791 L CB -0.646 41.571 42.059 0.263 0.000 0.896 791 L HN 0.354 nan 8.230 nan 0.000 0.432 792 H N 0.023 119.177 119.070 0.141 0.000 2.387 792 H HA -0.221 4.336 4.556 0.001 0.000 0.299 792 H C 2.261 177.666 175.328 0.128 0.000 1.090 792 H CA 1.926 58.041 56.048 0.112 0.000 1.332 792 H CB 0.049 29.849 29.762 0.064 0.000 1.386 792 H HN 0.186 nan 8.280 nan 0.000 0.516 793 M N -0.533 119.131 119.600 0.106 0.000 2.132 793 M HA -0.164 4.317 4.480 0.001 0.000 0.263 793 M C 1.828 178.176 176.300 0.079 0.000 1.065 793 M CA 1.831 57.161 55.300 0.049 0.000 1.122 793 M CB -0.007 32.641 32.600 0.081 0.000 1.365 793 M HN 0.408 nan 8.290 nan 0.000 0.411 794 M N 0.021 119.714 119.600 0.155 0.000 2.117 794 M HA -0.211 4.270 4.480 0.001 0.000 0.262 794 M C 2.135 178.772 176.300 0.562 0.000 1.065 794 M CA 1.683 57.153 55.300 0.283 0.000 1.114 794 M CB -0.508 32.132 32.600 0.068 0.000 1.361 794 M HN 0.160 nan 8.290 nan 0.000 0.408 795 K N 0.806 121.487 120.400 0.468 0.000 2.026 795 K HA -0.149 4.171 4.320 0.001 0.000 0.208 795 K C 1.789 178.551 176.600 0.269 0.000 1.048 795 K CA 1.487 57.962 56.287 0.313 0.000 0.929 795 K CB -0.177 32.270 32.500 -0.088 0.000 0.713 795 K HN 0.161 nan 8.250 nan 0.000 0.439 796 E N 0.821 121.033 120.200 0.021 0.000 2.085 796 E HA -0.229 4.122 4.350 0.001 0.000 0.194 796 E C 1.938 178.605 176.600 0.111 0.000 0.994 796 E CA 1.217 57.627 56.400 0.016 0.000 0.801 796 E CB -0.202 29.430 29.700 -0.113 0.000 0.743 796 E HN 0.445 nan 8.360 nan 0.000 0.453 797 K N -0.250 120.199 120.400 0.081 0.000 2.032 797 K HA -0.174 4.146 4.320 0.001 0.000 0.209 797 K C 1.791 178.316 176.600 -0.124 0.000 1.048 797 K CA 1.589 57.818 56.287 -0.097 0.000 0.927 797 K CB -0.182 32.172 32.500 -0.244 0.000 0.712 797 K HN 0.114 nan 8.250 nan 0.000 0.441 798 W N -0.420 121.055 121.300 0.291 0.000 2.942 798 W HA 0.143 4.803 4.660 0.001 0.000 0.263 798 W C 0.861 177.482 176.519 0.170 0.000 1.296 798 W CA -0.801 56.664 57.345 0.201 0.000 1.504 798 W CB 0.274 29.834 29.460 0.167 0.000 1.096 798 W HN 0.077 nan 8.180 nan 0.000 0.639 799 W N 0.000 121.473 121.300 0.288 0.000 2.388 799 W HA 0.000 4.660 4.660 0.001 0.000 0.303 799 W CA 0.000 57.523 57.345 0.297 0.000 1.226 799 W CB 0.000 29.576 29.460 0.194 0.000 1.126 799 W HN 0.000 nan 8.180 nan 0.000 0.535