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 2fh1_1_B DATA FIRST_RESID 414 DATA SEQUENCE DDGTGQKQIW RIEGSNKVPV DPATYGQFYG GDSYIILYNY RXXXXQGQII DATA SEQUENCE YNWQGAQSTQ DEVAASAILT AQLDEELGGT PVQSRVVQGK EPAHLMSLFG DATA SEQUENCE GKPMIIYKGG TSREGGQTAP ASTRLFQVRA NSAGATRAVE VLPKAGALNS DATA SEQUENCE NDAFVLKTPS AAYLWVGTGA SEAEKTGAQE LLRVLRAQPV QVAEGSEPDG DATA SEQUENCE FWEALGGKAA YRTSPRLKDK KMDAHPPRLF ACSNKIGRFV IEEVPGELMQ DATA SEQUENCE EDLATDDVML LDTWDQVFVW VGKDSQEEEK TEALTSAKRY IETDPANRDR DATA SEQUENCE RTPITVVKQG FEPPSFVGWF LGWDDDYW 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 414 D HA 0.000 nan 4.640 nan 0.000 0.175 414 D C 0.000 176.455 176.300 0.258 0.000 2.045 414 D CA 0.000 54.133 54.000 0.222 0.000 0.868 414 D CB 0.000 41.036 40.800 0.393 0.000 0.688 415 D N 2.771 123.292 120.400 0.201 0.000 2.328 415 D HA 0.213 4.853 4.640 -0.000 0.000 0.221 415 D C 1.543 177.888 176.300 0.074 0.000 1.072 415 D CA 0.566 54.638 54.000 0.121 0.000 0.850 415 D CB 0.058 40.905 40.800 0.079 0.000 0.922 415 D HN 0.904 nan 8.370 nan 0.000 0.516 416 G N 0.357 109.226 108.800 0.116 0.000 2.148 416 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 416 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 416 G C 0.972 175.885 174.900 0.023 0.000 0.981 416 G CA 0.873 45.897 45.100 -0.126 0.000 0.670 416 G HN 0.626 nan 8.290 nan 0.000 0.528 417 T N -1.432 113.209 114.554 0.146 0.000 3.086 417 T HA 0.517 4.867 4.350 -0.000 0.000 0.250 417 T C 1.527 176.304 174.700 0.128 0.000 1.074 417 T CA 0.948 63.112 62.100 0.107 0.000 0.988 417 T CB 0.728 69.634 68.868 0.063 0.000 0.988 417 T HN 1.339 nan 8.240 nan 0.000 0.530 418 G N 1.274 110.195 108.800 0.200 0.000 2.664 418 G HA2 0.357 4.317 3.960 -0.000 0.000 0.242 418 G HA3 0.357 4.317 3.960 -0.000 0.000 0.242 418 G C -0.189 174.664 174.900 -0.078 0.000 1.225 418 G CA -0.620 44.431 45.100 -0.082 0.000 0.849 418 G HN 0.287 nan 8.290 nan 0.000 0.581 419 Q N -0.027 119.679 119.800 -0.155 0.000 2.352 419 Q HA 0.251 4.591 4.340 -0.000 0.000 0.260 419 Q C 0.339 176.292 176.000 -0.077 0.000 0.976 419 Q CA 0.390 56.152 55.803 -0.069 0.000 0.881 419 Q CB 1.379 30.084 28.738 -0.055 0.000 1.235 419 Q HN 0.724 nan 8.270 nan 0.000 0.419 420 K N 0.589 121.016 120.400 0.045 0.000 2.480 420 K HA 0.624 4.943 4.320 -0.000 0.000 0.258 420 K C -0.801 175.811 176.600 0.021 0.000 0.990 420 K CA -0.929 55.389 56.287 0.051 0.000 0.857 420 K CB 1.812 34.371 32.500 0.099 0.000 1.384 420 K HN 0.331 nan 8.250 nan 0.000 0.446 421 Q N 1.188 120.922 119.800 -0.110 0.000 2.353 421 Q HA 0.538 4.878 4.340 -0.000 0.000 0.268 421 Q C -1.075 174.586 176.000 -0.566 0.000 1.045 421 Q CA -0.759 54.822 55.803 -0.371 0.000 0.811 421 Q CB 2.499 30.864 28.738 -0.623 0.000 1.305 421 Q HN 0.498 nan 8.270 nan 0.000 0.447 422 I N 1.428 121.577 120.570 -0.702 0.000 2.498 422 I HA 0.492 4.662 4.170 -0.000 0.000 0.290 422 I C -0.813 175.149 176.117 -0.259 0.000 1.032 422 I CA -0.760 60.302 61.300 -0.398 0.000 1.073 422 I CB 1.441 39.091 38.000 -0.583 0.000 1.251 422 I HN 0.414 nan 8.210 nan 0.000 0.426 423 W N 4.360 125.772 121.300 0.186 0.000 2.781 423 W HA 0.556 5.216 4.660 -0.000 0.000 0.345 423 W C -0.219 176.413 176.519 0.188 0.000 1.085 423 W CA -0.789 56.662 57.345 0.177 0.000 1.198 423 W CB 2.309 31.841 29.460 0.119 0.000 1.423 423 W HN 0.356 nan 8.180 nan 0.000 0.532 424 R N 1.530 122.196 120.500 0.277 0.000 2.460 424 R HA 0.459 4.798 4.340 -0.000 0.000 0.303 424 R C -0.612 175.680 176.300 -0.013 0.000 0.968 424 R CA -0.817 55.224 56.100 -0.100 0.000 0.889 424 R CB 1.115 31.267 30.300 -0.248 0.000 1.123 424 R HN 0.330 nan 8.270 nan 0.000 0.455 425 I N 3.539 124.068 120.570 -0.069 0.000 2.587 425 I HA 0.001 4.171 4.170 -0.000 0.000 0.284 425 I C -0.027 176.066 176.117 -0.040 0.000 1.134 425 I CA 0.960 62.246 61.300 -0.024 0.000 1.410 425 I CB 0.773 38.767 38.000 -0.011 0.000 1.392 425 I HN 0.526 nan 8.210 nan 0.000 0.545 426 E N 5.344 125.536 120.200 -0.013 0.000 2.402 426 E HA 0.478 4.828 4.350 -0.000 0.000 0.244 426 E C 0.659 177.254 176.600 -0.010 0.000 0.945 426 E CA -0.168 56.223 56.400 -0.016 0.000 0.774 426 E CB 1.098 30.795 29.700 -0.004 0.000 1.296 426 E HN 0.843 nan 8.360 nan 0.000 0.414 427 G N 2.539 111.331 108.800 -0.014 0.000 2.596 427 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.304 427 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.304 427 G C 0.799 175.693 174.900 -0.009 0.000 1.189 427 G CA 0.433 45.526 45.100 -0.011 0.000 0.986 427 G HN 0.457 nan 8.290 nan 0.000 0.548 428 S N 2.099 117.794 115.700 -0.009 0.000 2.577 428 S HA 0.272 4.742 4.470 -0.000 0.000 0.219 428 S C 0.480 175.072 174.600 -0.014 0.000 0.962 428 S CA 0.050 58.243 58.200 -0.011 0.000 0.921 428 S CB -0.047 63.146 63.200 -0.010 0.000 0.789 428 S HN 0.554 nan 8.310 nan 0.000 0.497 429 N N 2.516 121.211 118.700 -0.009 0.000 2.362 429 N HA 0.291 5.031 4.740 -0.000 0.000 0.299 429 N C -0.676 174.832 175.510 -0.003 0.000 1.170 429 N CA -0.594 52.451 53.050 -0.008 0.000 0.825 429 N CB 1.400 39.892 38.487 0.008 0.000 1.299 429 N HN 0.304 nan 8.380 nan 0.000 0.502 430 K N -0.660 119.730 120.400 -0.018 0.000 2.159 430 K HA 0.597 4.917 4.320 -0.000 0.000 0.266 430 K C -1.120 175.566 176.600 0.143 0.000 0.975 430 K CA -0.597 55.703 56.287 0.022 0.000 0.865 430 K CB 1.100 33.518 32.500 -0.136 0.000 1.087 430 K HN 0.117 nan 8.250 nan 0.000 0.446 431 V N 3.798 123.863 119.914 0.251 0.000 2.531 431 V HA 0.313 4.432 4.120 -0.000 0.000 0.301 431 V C -2.400 173.904 176.094 0.350 0.000 1.034 431 V CA -2.440 60.020 62.300 0.266 0.000 0.865 431 V CB 1.591 33.498 31.823 0.141 0.000 0.995 431 V HN 0.813 nan 8.190 nan 0.000 0.424 432 P HA 0.071 nan 4.420 nan 0.000 0.264 432 P C -0.349 177.012 177.300 0.100 0.000 1.193 432 P CA 0.198 63.348 63.100 0.083 0.000 0.763 432 P CB 0.461 32.184 31.700 0.038 0.000 0.810 433 V N 3.485 123.468 119.914 0.114 0.000 2.649 433 V HA 0.046 4.166 4.120 -0.000 0.000 0.292 433 V C 0.765 176.940 176.094 0.134 0.000 1.055 433 V CA -0.227 62.184 62.300 0.185 0.000 1.023 433 V CB 0.772 32.749 31.823 0.257 0.000 0.992 433 V HN 0.548 nan 8.190 nan 0.000 0.480 434 D N 6.214 126.653 120.400 0.064 0.000 2.472 434 D HA 0.039 4.679 4.640 -0.000 0.000 0.248 434 D C -1.550 174.626 176.300 -0.207 0.000 1.174 434 D CA -1.451 52.521 54.000 -0.047 0.000 0.883 434 D CB 1.562 42.346 40.800 -0.026 0.000 1.149 434 D HN 0.221 nan 8.370 nan 0.000 0.488 435 P HA -0.096 nan 4.420 nan 0.000 0.219 435 P C 0.788 177.684 177.300 -0.674 0.000 1.146 435 P CA 1.295 63.798 63.100 -0.994 0.000 0.808 435 P CB 0.111 31.418 31.700 -0.656 0.000 0.779 436 A N -0.704 121.914 122.820 -0.338 0.000 2.209 436 A HA -0.054 4.265 4.320 -0.000 0.000 0.212 436 A C 1.756 179.243 177.584 -0.162 0.000 1.158 436 A CA 1.758 53.669 52.037 -0.211 0.000 0.742 436 A CB -1.330 17.587 19.000 -0.138 0.000 0.790 436 A HN 0.339 nan 8.150 nan 0.000 0.472 437 T N -4.639 109.819 114.554 -0.159 0.000 3.132 437 T HA 0.277 4.627 4.350 -0.000 0.000 0.274 437 T C 0.175 174.795 174.700 -0.132 0.000 1.011 437 T CA -0.450 61.579 62.100 -0.118 0.000 0.899 437 T CB -0.666 68.162 68.868 -0.066 0.000 1.089 437 T HN 0.370 nan 8.240 nan 0.000 0.543 438 Y N 1.587 121.733 120.300 -0.256 0.000 2.721 438 Y HA 0.297 4.847 4.550 -0.000 0.000 0.329 438 Y C 1.854 177.478 175.900 -0.461 0.000 1.211 438 Y CA 0.453 58.367 58.100 -0.310 0.000 1.512 438 Y CB 0.336 38.756 38.460 -0.067 0.000 1.249 438 Y HN 0.510 nan 8.280 nan 0.000 0.549 439 G N 2.868 111.125 108.800 -0.905 0.000 2.238 439 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.217 439 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.217 439 G C -0.338 173.968 174.900 -0.990 0.000 0.996 439 G CA -0.534 43.715 45.100 -1.418 0.000 0.632 439 G HN 0.555 nan 8.290 nan 0.000 0.503 440 Q N -0.132 119.111 119.800 -0.927 0.000 2.271 440 Q HA 0.772 5.112 4.340 -0.000 0.000 0.258 440 Q C -0.808 174.562 176.000 -1.049 0.000 0.936 440 Q CA -0.242 55.071 55.803 -0.816 0.000 0.909 440 Q CB 1.301 29.731 28.738 -0.514 0.000 1.253 440 Q HN 0.298 nan 8.270 nan 0.000 0.440 441 F N 0.530 120.045 119.950 -0.725 0.000 2.588 441 F HA 0.424 4.951 4.527 -0.000 0.000 0.310 441 F C -0.936 174.720 175.800 -0.241 0.000 1.082 441 F CA -1.009 56.623 58.000 -0.613 0.000 0.929 441 F CB 1.235 39.567 39.000 -1.113 0.000 1.254 441 F HN 0.393 nan 8.300 nan 0.000 0.455 442 Y N 0.488 121.096 120.300 0.513 0.000 2.316 442 Y HA 0.374 4.924 4.550 -0.000 0.000 0.331 442 Y C 1.311 177.537 175.900 0.543 0.000 1.083 442 Y CA -0.112 58.287 58.100 0.498 0.000 1.206 442 Y CB 1.426 40.146 38.460 0.433 0.000 1.195 442 Y HN 0.820 nan 8.280 nan 0.000 0.497 443 G N 1.792 110.904 108.800 0.520 0.000 2.471 443 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 443 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 443 G C 1.602 176.682 174.900 0.301 0.000 1.125 443 G CA 0.715 46.058 45.100 0.404 0.000 0.775 443 G HN 0.907 nan 8.290 nan 0.000 0.548 444 G N -0.667 108.323 108.800 0.317 0.000 2.920 444 G HA2 0.246 4.206 3.960 -0.000 0.000 0.208 444 G HA3 0.246 4.206 3.960 -0.000 0.000 0.208 444 G C -0.124 174.889 174.900 0.188 0.000 1.159 444 G CA -0.018 45.200 45.100 0.197 0.000 0.784 444 G HN 0.274 nan 8.290 nan 0.000 0.535 445 D N -0.800 119.790 120.400 0.317 0.000 2.477 445 D HA 0.561 5.200 4.640 -0.000 0.000 0.234 445 D C -0.748 175.740 176.300 0.313 0.000 1.048 445 D CA -0.279 53.863 54.000 0.237 0.000 0.959 445 D CB 1.872 42.778 40.800 0.176 0.000 1.408 445 D HN -0.141 nan 8.370 nan 0.000 0.496 446 S N 0.069 115.847 115.700 0.129 0.000 2.509 446 S HA 0.643 5.113 4.470 -0.000 0.000 0.297 446 S C -1.125 173.546 174.600 0.118 0.000 1.118 446 S CA -0.514 57.814 58.200 0.212 0.000 1.074 446 S CB 0.713 63.974 63.200 0.103 0.000 1.038 446 S HN 0.253 nan 8.310 nan 0.000 0.498 447 Y N 0.688 121.225 120.300 0.395 0.000 2.581 447 Y HA 0.602 5.152 4.550 -0.000 0.000 0.345 447 Y C -0.301 175.814 175.900 0.357 0.000 1.036 447 Y CA -0.901 57.442 58.100 0.404 0.000 1.042 447 Y CB 1.226 39.992 38.460 0.510 0.000 1.289 447 Y HN 0.445 nan 8.280 nan 0.000 0.471 448 I N 3.633 124.521 120.570 0.530 0.000 2.406 448 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 448 I C -1.048 175.391 176.117 0.537 0.000 0.999 448 I CA -0.506 61.069 61.300 0.459 0.000 1.124 448 I CB 1.494 39.697 38.000 0.338 0.000 1.289 448 I HN 0.376 nan 8.210 nan 0.000 0.441 449 I N 6.884 127.715 120.570 0.436 0.000 2.389 449 I HA 0.305 4.474 4.170 -0.000 0.000 0.288 449 I C -0.859 175.463 176.117 0.342 0.000 0.999 449 I CA -0.712 60.796 61.300 0.347 0.000 1.129 449 I CB 1.888 40.069 38.000 0.302 0.000 1.288 449 I HN 0.322 nan 8.210 nan 0.000 0.444 450 L N 8.513 129.939 121.223 0.338 0.000 2.265 450 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 450 L C -1.378 175.603 176.870 0.185 0.000 1.033 450 L CA -0.236 54.770 54.840 0.277 0.000 0.814 450 L CB 0.711 43.005 42.059 0.393 0.000 1.203 450 L HN 0.462 nan 8.230 nan 0.000 0.423 451 Y N 4.372 124.658 120.300 -0.024 0.000 2.409 451 Y HA 0.532 5.082 4.550 -0.000 0.000 0.343 451 Y C -0.806 174.985 175.900 -0.182 0.000 0.973 451 Y CA -0.791 57.242 58.100 -0.111 0.000 1.064 451 Y CB 1.461 39.836 38.460 -0.142 0.000 1.207 451 Y HN 0.730 nan 8.280 nan 0.000 0.452 452 N N 5.131 123.301 118.700 -0.884 0.000 2.469 452 N HA 0.221 4.961 4.740 -0.000 0.000 0.253 452 N C -1.729 173.269 175.510 -0.854 0.000 0.970 452 N CA -0.486 52.191 53.050 -0.622 0.000 0.940 452 N CB 0.510 38.806 38.487 -0.318 0.000 1.128 452 N HN 0.508 nan 8.380 nan 0.000 0.503 453 Y N 1.387 121.473 120.300 -0.358 0.000 2.632 453 Y HA 0.056 4.606 4.550 -0.000 0.000 0.329 453 Y C 1.104 176.950 175.900 -0.090 0.000 1.174 453 Y CA 0.226 58.269 58.100 -0.095 0.000 1.469 453 Y CB 0.358 38.846 38.460 0.048 0.000 1.242 453 Y HN 0.422 nan 8.280 nan 0.000 0.540 460 G N 1.043 109.932 108.800 0.147 0.000 2.576 460 G HA2 0.064 4.024 3.960 -0.000 0.000 0.210 460 G HA3 0.064 4.024 3.960 -0.000 0.000 0.210 460 G C 0.253 175.316 174.900 0.273 0.000 1.143 460 G CA 0.520 45.733 45.100 0.189 0.000 0.819 460 G HN 0.305 nan 8.290 nan 0.000 0.534 461 Q N -0.726 119.212 119.800 0.230 0.000 2.423 461 Q HA 0.684 5.024 4.340 -0.000 0.000 0.278 461 Q C -1.714 174.361 176.000 0.125 0.000 1.097 461 Q CA -0.681 55.177 55.803 0.091 0.000 0.809 461 Q CB 3.176 31.939 28.738 0.041 0.000 1.391 461 Q HN 0.219 nan 8.270 nan 0.000 0.428 462 I N 1.316 121.867 120.570 -0.033 0.000 2.582 462 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 462 I C -1.583 174.484 176.117 -0.084 0.000 1.066 462 I CA -0.977 60.282 61.300 -0.068 0.000 1.053 462 I CB 1.529 39.411 38.000 -0.196 0.000 1.241 462 I HN 0.605 nan 8.210 nan 0.000 0.421 463 I N 7.454 127.980 120.570 -0.072 0.000 2.321 463 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 463 I C -1.255 174.839 176.117 -0.037 0.000 0.998 463 I CA -0.497 60.813 61.300 0.016 0.000 1.227 463 I CB 0.961 38.996 38.000 0.058 0.000 1.368 463 I HN 0.436 nan 8.210 nan 0.000 0.466 464 Y N 4.583 124.971 120.300 0.147 0.000 2.328 464 Y HA 0.297 4.847 4.550 -0.000 0.000 0.337 464 Y C 0.067 176.081 175.900 0.190 0.000 1.008 464 Y CA -0.655 57.535 58.100 0.150 0.000 1.129 464 Y CB 0.913 39.453 38.460 0.134 0.000 1.185 464 Y HN 0.475 nan 8.280 nan 0.000 0.476 465 N N 3.271 122.169 118.700 0.330 0.000 2.426 465 N HA 0.194 4.934 4.740 -0.000 0.000 0.257 465 N C -1.617 174.080 175.510 0.311 0.000 1.002 465 N CA -0.509 52.712 53.050 0.286 0.000 0.942 465 N CB 0.667 39.261 38.487 0.177 0.000 1.112 465 N HN 0.624 nan 8.380 nan 0.000 0.499 466 W N 3.155 124.544 121.300 0.148 0.000 2.417 466 W HA 0.307 4.967 4.660 -0.000 0.000 0.315 466 W C -0.688 175.892 176.519 0.101 0.000 1.045 466 W CA -0.712 56.662 57.345 0.048 0.000 1.221 466 W CB 0.887 30.280 29.460 -0.113 0.000 1.309 466 W HN 0.345 nan 8.180 nan 0.000 0.453 467 Q N 5.258 124.769 119.800 -0.482 0.000 2.372 467 Q HA 0.429 4.769 4.340 -0.000 0.000 0.259 467 Q C 0.522 175.995 176.000 -0.878 0.000 0.993 467 Q CA -0.503 55.057 55.803 -0.406 0.000 0.854 467 Q CB 1.000 29.595 28.738 -0.237 0.000 1.231 467 Q HN 0.727 nan 8.270 nan 0.000 0.462 468 G N 1.905 110.307 108.800 -0.664 0.000 2.554 468 G HA2 0.196 4.156 3.960 -0.000 0.000 0.238 468 G HA3 0.196 4.156 3.960 -0.000 0.000 0.238 468 G C 0.805 175.538 174.900 -0.278 0.000 1.259 468 G CA 0.227 44.997 45.100 -0.550 0.000 0.843 468 G HN 0.856 nan 8.290 nan 0.000 0.582 469 A N 0.885 123.591 122.820 -0.190 0.000 2.070 469 A HA -0.035 4.284 4.320 -0.000 0.000 0.220 469 A C 2.001 179.572 177.584 -0.021 0.000 1.159 469 A CA 1.602 53.580 52.037 -0.098 0.000 0.656 469 A CB -0.059 18.904 19.000 -0.060 0.000 0.800 469 A HN 0.579 nan 8.150 nan 0.000 0.453 470 Q N -0.594 119.213 119.800 0.011 0.000 2.179 470 Q HA 0.271 4.611 4.340 -0.000 0.000 0.213 470 Q C 0.484 176.497 176.000 0.022 0.000 0.833 470 Q CA 0.067 55.886 55.803 0.026 0.000 0.990 470 Q CB 0.568 29.336 28.738 0.051 0.000 1.132 470 Q HN 0.381 nan 8.270 nan 0.000 0.493 471 S N 1.140 116.848 115.700 0.012 0.000 2.562 471 S HA 0.209 4.679 4.470 -0.000 0.000 0.281 471 S C 0.379 174.975 174.600 -0.007 0.000 1.333 471 S CA -0.301 57.908 58.200 0.016 0.000 1.052 471 S CB 0.380 63.589 63.200 0.016 0.000 0.884 471 S HN 0.438 nan 8.310 nan 0.000 0.506 472 T N 2.290 116.841 114.554 -0.004 0.000 2.847 472 T HA 0.297 4.646 4.350 -0.000 0.000 0.279 472 T C 0.995 175.688 174.700 -0.012 0.000 0.984 472 T CA -0.543 61.549 62.100 -0.013 0.000 0.988 472 T CB 0.840 69.700 68.868 -0.013 0.000 1.040 472 T HN 0.570 nan 8.240 nan 0.000 0.528 473 Q N 0.364 120.155 119.800 -0.015 0.000 2.167 473 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 473 Q C 1.734 177.729 176.000 -0.008 0.000 0.970 473 Q CA 2.157 57.953 55.803 -0.011 0.000 0.855 473 Q CB -0.834 27.897 28.738 -0.012 0.000 0.911 473 Q HN 0.918 nan 8.270 nan 0.000 0.438 474 D N -0.147 120.248 120.400 -0.009 0.000 2.104 474 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 474 D C 1.382 177.679 176.300 -0.005 0.000 0.994 474 D CA 1.802 55.798 54.000 -0.007 0.000 0.830 474 D CB -0.089 40.706 40.800 -0.009 0.000 0.959 474 D HN 0.496 nan 8.370 nan 0.000 0.452 475 E N -0.438 119.760 120.200 -0.004 0.000 2.106 475 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 475 E C 2.371 178.975 176.600 0.007 0.000 0.984 475 E CA 0.824 57.225 56.400 0.001 0.000 0.806 475 E CB 0.119 29.821 29.700 0.004 0.000 0.750 475 E HN 0.181 nan 8.360 nan 0.000 0.458 476 V N 1.355 121.272 119.914 0.004 0.000 2.343 476 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 476 V C 2.306 178.404 176.094 0.007 0.000 1.051 476 V CA 1.862 64.165 62.300 0.006 0.000 1.036 476 V CB -0.633 31.187 31.823 -0.004 0.000 0.654 476 V HN 0.320 nan 8.190 nan 0.000 0.451 477 A N -0.065 122.756 122.820 0.002 0.000 1.902 477 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 477 A C 2.407 179.991 177.584 0.000 0.000 1.181 477 A CA 1.983 54.021 52.037 0.001 0.000 0.623 477 A CB -0.736 18.263 19.000 -0.002 0.000 0.818 477 A HN 0.560 nan 8.150 nan 0.000 0.443 478 A N -0.875 121.945 122.820 -0.001 0.000 1.930 478 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 478 A C 2.447 180.029 177.584 -0.002 0.000 1.175 478 A CA 2.034 54.068 52.037 -0.004 0.000 0.627 478 A CB -0.918 18.079 19.000 -0.006 0.000 0.815 478 A HN 0.548 nan 8.150 nan 0.000 0.443 479 S N -0.315 115.391 115.700 0.010 0.000 2.383 479 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 479 S C 2.160 176.769 174.600 0.014 0.000 1.030 479 S CA 1.639 59.852 58.200 0.022 0.000 1.002 479 S CB -0.460 62.769 63.200 0.049 0.000 0.829 479 S HN 0.812 nan 8.310 nan 0.000 0.467 480 A N 1.242 124.068 122.820 0.011 0.000 1.877 480 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 480 A C 2.113 179.694 177.584 -0.004 0.000 1.186 480 A CA 1.537 53.579 52.037 0.007 0.000 0.620 480 A CB -0.752 18.252 19.000 0.007 0.000 0.822 480 A HN 0.623 nan 8.150 nan 0.000 0.443 481 I N -0.501 120.064 120.570 -0.010 0.000 2.226 481 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 481 I C 2.338 178.435 176.117 -0.032 0.000 1.100 481 I CA 1.085 62.374 61.300 -0.018 0.000 1.374 481 I CB -0.301 37.689 38.000 -0.017 0.000 1.057 481 I HN 0.272 nan 8.210 nan 0.000 0.413 482 L N -0.159 121.040 121.223 -0.040 0.000 2.093 482 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 482 L C 2.559 179.376 176.870 -0.087 0.000 1.085 482 L CA 1.373 56.169 54.840 -0.073 0.000 0.755 482 L CB -0.772 41.239 42.059 -0.079 0.000 0.904 482 L HN 0.228 nan 8.230 nan 0.000 0.435 483 T N -0.323 114.201 114.554 -0.050 0.000 2.857 483 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 483 T C 2.020 176.697 174.700 -0.037 0.000 1.048 483 T CA 1.164 63.240 62.100 -0.039 0.000 1.139 483 T CB -0.152 68.718 68.868 0.004 0.000 0.874 483 T HN 0.422 nan 8.240 nan 0.000 0.455 484 A N 1.352 124.156 122.820 -0.028 0.000 1.933 484 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 484 A C 2.278 179.841 177.584 -0.034 0.000 1.175 484 A CA 1.413 53.436 52.037 -0.023 0.000 0.628 484 A CB -0.583 18.408 19.000 -0.016 0.000 0.814 484 A HN 0.515 nan 8.150 nan 0.000 0.444 485 Q N -1.213 118.558 119.800 -0.049 0.000 2.050 485 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 485 Q C 2.117 178.074 176.000 -0.073 0.000 0.980 485 Q CA 1.477 57.245 55.803 -0.058 0.000 0.840 485 Q CB -0.309 28.387 28.738 -0.070 0.000 0.898 485 Q HN 0.589 nan 8.270 nan 0.000 0.424 486 L N 1.291 122.451 121.223 -0.106 0.000 2.046 486 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 486 L C 1.827 178.660 176.870 -0.061 0.000 1.077 486 L CA 2.124 56.890 54.840 -0.124 0.000 0.747 486 L CB -0.629 41.308 42.059 -0.203 0.000 0.896 486 L HN 0.153 nan 8.230 nan 0.000 0.432 487 D N -0.506 119.870 120.400 -0.041 0.000 2.133 487 D HA -0.296 4.343 4.640 -0.000 0.000 0.195 487 D C 2.126 178.418 176.300 -0.013 0.000 0.997 487 D CA 1.715 55.705 54.000 -0.016 0.000 0.840 487 D CB -0.082 40.713 40.800 -0.009 0.000 0.947 487 D HN 0.612 nan 8.370 nan 0.000 0.452 488 E N -0.017 120.171 120.200 -0.019 0.000 2.072 488 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 488 E C 2.021 178.614 176.600 -0.012 0.000 0.985 488 E CA 0.963 57.355 56.400 -0.013 0.000 0.801 488 E CB -0.162 29.529 29.700 -0.016 0.000 0.750 488 E HN 0.420 nan 8.360 nan 0.000 0.452 489 E N 0.320 120.508 120.200 -0.019 0.000 2.110 489 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 489 E C 1.898 178.498 176.600 0.000 0.000 0.988 489 E CA 0.791 57.184 56.400 -0.013 0.000 0.804 489 E CB -0.002 29.683 29.700 -0.026 0.000 0.745 489 E HN 0.347 nan 8.360 nan 0.000 0.458 490 L N -0.426 120.798 121.223 0.002 0.000 2.599 490 L HA 0.147 4.486 4.340 -0.000 0.000 0.230 490 L C 1.339 178.218 176.870 0.014 0.000 1.141 490 L CA 0.440 55.289 54.840 0.015 0.000 0.877 490 L CB 0.162 42.234 42.059 0.021 0.000 1.009 490 L HN 0.382 nan 8.230 nan 0.000 0.447 491 G N -0.275 108.529 108.800 0.008 0.000 2.136 491 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.242 491 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.242 491 G C 0.906 175.811 174.900 0.008 0.000 0.989 491 G CA 0.113 45.218 45.100 0.008 0.000 0.682 491 G HN 0.647 nan 8.290 nan 0.000 0.522 492 G N -1.732 107.073 108.800 0.008 0.000 2.148 492 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.254 492 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.254 492 G C 1.397 176.304 174.900 0.012 0.000 0.981 492 G CA 1.868 46.973 45.100 0.008 0.000 0.670 492 G HN 2.153 nan 8.290 nan 0.000 0.528 493 T N -2.434 112.130 114.554 0.018 0.000 3.044 493 T HA 0.295 4.644 4.350 -0.000 0.000 0.255 493 T C -0.953 173.767 174.700 0.033 0.000 1.073 493 T CA 0.494 62.608 62.100 0.023 0.000 1.125 493 T CB -0.242 68.641 68.868 0.025 0.000 0.908 493 T HN 0.359 nan 8.240 nan 0.000 0.480 494 P HA 0.321 nan 4.420 nan 0.000 0.268 494 P C -0.147 177.177 177.300 0.040 0.000 1.205 494 P CA -0.397 62.731 63.100 0.047 0.000 0.771 494 P CB 0.581 32.304 31.700 0.038 0.000 0.858 495 V N 3.536 123.484 119.914 0.058 0.000 2.843 495 V HA -0.004 4.116 4.120 -0.000 0.000 0.305 495 V C 0.624 176.717 176.094 -0.001 0.000 1.065 495 V CA 0.469 62.791 62.300 0.035 0.000 1.116 495 V CB -0.013 31.849 31.823 0.066 0.000 0.968 495 V HN 0.511 nan 8.190 nan 0.000 0.487 496 Q N 2.087 121.884 119.800 -0.005 0.000 2.340 496 Q HA 0.587 4.927 4.340 -0.000 0.000 0.268 496 Q C -0.831 175.167 176.000 -0.003 0.000 1.031 496 Q CA -0.287 55.511 55.803 -0.008 0.000 0.804 496 Q CB 2.174 30.921 28.738 0.015 0.000 1.286 496 Q HN 0.708 nan 8.270 nan 0.000 0.448 497 S N 2.464 118.164 115.700 -0.001 0.000 2.672 497 S HA 0.478 4.948 4.470 -0.000 0.000 0.291 497 S C -1.263 173.439 174.600 0.170 0.000 1.145 497 S CA -0.716 57.531 58.200 0.077 0.000 1.013 497 S CB 0.650 63.901 63.200 0.085 0.000 1.017 497 S HN 0.524 nan 8.310 nan 0.000 0.487 498 R N 2.629 123.207 120.500 0.130 0.000 2.229 498 R HA 0.641 4.981 4.340 -0.000 0.000 0.328 498 R C -0.486 175.874 176.300 0.100 0.000 1.009 498 R CA -0.705 55.465 56.100 0.117 0.000 0.864 498 R CB 1.395 31.735 30.300 0.067 0.000 1.085 498 R HN 0.477 nan 8.270 nan 0.000 0.453 499 V N 0.123 120.091 119.914 0.090 0.000 2.876 499 V HA 0.732 4.852 4.120 -0.000 0.000 0.312 499 V C -0.037 175.967 176.094 -0.151 0.000 1.085 499 V CA -1.084 61.226 62.300 0.017 0.000 0.945 499 V CB 1.807 33.677 31.823 0.079 0.000 1.017 499 V HN 0.511 nan 8.190 nan 0.000 0.428 500 V N 0.674 120.468 119.914 -0.200 0.000 2.732 500 V HA 0.590 4.710 4.120 -0.000 0.000 0.310 500 V C 0.185 176.028 176.094 -0.418 0.000 1.053 500 V CA -0.700 61.385 62.300 -0.358 0.000 0.957 500 V CB 1.546 33.239 31.823 -0.218 0.000 1.018 500 V HN 1.251 nan 8.190 nan 0.000 0.452 501 Q N 1.643 121.056 119.800 -0.644 0.000 2.304 501 Q HA 0.312 4.652 4.340 -0.000 0.000 0.315 501 Q C 1.257 177.191 176.000 -0.110 0.000 1.075 501 Q CA 1.531 57.115 55.803 -0.365 0.000 0.988 501 Q CB 0.104 28.626 28.738 -0.361 0.000 1.146 501 Q HN 1.978 nan 8.270 nan 0.000 0.383 502 G N 3.732 112.539 108.800 0.011 0.000 2.253 502 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.251 502 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.251 502 G C 0.324 175.219 174.900 -0.009 0.000 0.998 502 G CA 0.330 45.432 45.100 0.003 0.000 0.621 502 G HN 0.599 nan 8.290 nan 0.000 0.524 503 K N 1.142 121.529 120.400 -0.022 0.000 2.593 503 K HA 0.332 4.652 4.320 -0.000 0.000 0.208 503 K C 0.202 176.802 176.600 0.000 0.000 1.051 503 K CA -0.083 56.193 56.287 -0.019 0.000 1.111 503 K CB 0.723 33.203 32.500 -0.034 0.000 0.849 503 K HN 0.527 nan 8.250 nan 0.000 0.479 504 E N 2.738 122.947 120.200 0.016 0.000 2.360 504 E HA 0.098 4.448 4.350 -0.000 0.000 0.269 504 E C -2.124 174.471 176.600 -0.008 0.000 1.022 504 E CA -1.532 54.872 56.400 0.006 0.000 0.887 504 E CB 0.172 29.873 29.700 0.002 0.000 0.990 504 E HN 0.067 nan 8.360 nan 0.000 0.426 505 P HA 0.010 nan 4.420 nan 0.000 0.274 505 P C 0.042 177.343 177.300 0.003 0.000 1.237 505 P CA -0.210 62.907 63.100 0.028 0.000 0.793 505 P CB 1.117 32.876 31.700 0.098 0.000 0.977 506 A N 1.104 123.937 122.820 0.022 0.000 1.927 506 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 506 A C 2.320 179.908 177.584 0.006 0.000 1.185 506 A CA 1.917 53.960 52.037 0.009 0.000 0.639 506 A CB -1.881 17.134 19.000 0.024 0.000 0.820 506 A HN 0.817 nan 8.150 nan 0.000 0.451 507 H N -0.929 118.115 119.070 -0.044 0.000 2.352 507 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 507 H C 2.042 177.241 175.328 -0.214 0.000 1.097 507 H CA 1.869 57.875 56.048 -0.069 0.000 1.311 507 H CB -0.085 29.710 29.762 0.055 0.000 1.377 507 H HN 0.396 nan 8.280 nan 0.000 0.504 508 L N 0.778 121.811 121.223 -0.318 0.000 2.046 508 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 508 L C 2.225 178.813 176.870 -0.470 0.000 1.077 508 L CA 1.386 55.841 54.840 -0.641 0.000 0.747 508 L CB -0.655 40.928 42.059 -0.793 0.000 0.896 508 L HN 0.236 nan 8.230 nan 0.000 0.432 509 M N -0.566 118.887 119.600 -0.244 0.000 2.358 509 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 509 M C 2.279 178.487 176.300 -0.153 0.000 1.064 509 M CA 1.484 56.726 55.300 -0.097 0.000 1.093 509 M CB -1.644 30.926 32.600 -0.049 0.000 1.401 509 M HN 0.634 nan 8.290 nan 0.000 0.440 510 S N -0.303 115.225 115.700 -0.287 0.000 2.603 510 S HA 0.076 4.546 4.470 -0.000 0.000 0.220 510 S C 1.699 176.028 174.600 -0.450 0.000 0.967 510 S CA 0.080 58.112 58.200 -0.279 0.000 0.920 510 S CB -0.560 62.511 63.200 -0.214 0.000 0.773 510 S HN 0.511 nan 8.310 nan 0.000 0.529 511 L N -0.336 120.389 121.223 -0.830 0.000 2.465 511 L HA 0.196 4.536 4.340 -0.000 0.000 0.224 511 L C 0.557 176.898 176.870 -0.882 0.000 1.145 511 L CA 0.770 55.000 54.840 -1.017 0.000 0.834 511 L CB -0.483 40.774 42.059 -1.337 0.000 0.944 511 L HN 0.380 nan 8.230 nan 0.000 0.451 512 F N -0.583 119.294 119.950 -0.122 0.000 2.850 512 F HA 0.373 4.900 4.527 -0.000 0.000 0.306 512 F C 1.544 177.304 175.800 -0.066 0.000 1.162 512 F CA -0.185 57.766 58.000 -0.082 0.000 1.327 512 F CB 0.118 39.059 39.000 -0.098 0.000 0.953 512 F HN 0.055 nan 8.300 nan 0.000 0.507 513 G N 0.624 109.428 108.800 0.006 0.000 2.225 513 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.267 513 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.267 513 G C 1.215 176.119 174.900 0.007 0.000 1.024 513 G CA 0.283 45.386 45.100 0.005 0.000 0.784 513 G HN 1.239 nan 8.290 nan 0.000 0.507 514 G N -1.844 106.960 108.800 0.008 0.000 2.213 514 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.236 514 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.236 514 G C 0.580 175.484 174.900 0.007 0.000 0.991 514 G CA 0.907 46.008 45.100 0.001 0.000 0.629 514 G HN 0.920 nan 8.290 nan 0.000 0.517 515 K N 1.738 122.154 120.400 0.026 0.000 2.258 515 K HA 0.462 4.782 4.320 -0.000 0.000 0.264 515 K C -1.816 174.777 176.600 -0.011 0.000 1.007 515 K CA -2.046 54.238 56.287 -0.005 0.000 0.941 515 K CB 0.434 32.926 32.500 -0.013 0.000 0.966 515 K HN 0.303 nan 8.250 nan 0.000 0.480 516 P HA 0.121 nan 4.420 nan 0.000 0.274 516 P C -0.346 176.853 177.300 -0.168 0.000 1.231 516 P CA -0.423 62.622 63.100 -0.091 0.000 0.790 516 P CB 0.645 32.279 31.700 -0.109 0.000 0.951 517 M N 2.810 122.305 119.600 -0.176 0.000 2.184 517 M HA 0.235 4.715 4.480 -0.000 0.000 0.351 517 M C -0.697 175.448 176.300 -0.259 0.000 1.395 517 M CA 0.003 55.126 55.300 -0.295 0.000 1.117 517 M CB -0.353 32.090 32.600 -0.262 0.000 1.708 517 M HN 0.219 nan 8.290 nan 0.000 0.468 518 I N 6.325 126.690 120.570 -0.343 0.000 2.354 518 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 518 I C -0.634 175.224 176.117 -0.431 0.000 0.989 518 I CA -0.658 60.422 61.300 -0.367 0.000 1.188 518 I CB 1.521 39.222 38.000 -0.498 0.000 1.342 518 I HN 0.546 nan 8.210 nan 0.000 0.457 519 I N 7.329 127.756 120.570 -0.238 0.000 2.437 519 I HA 0.288 4.458 4.170 -0.000 0.000 0.279 519 I C -0.248 175.849 176.117 -0.034 0.000 1.028 519 I CA -0.649 60.578 61.300 -0.120 0.000 1.142 519 I CB 0.250 38.293 38.000 0.072 0.000 1.266 519 I HN 0.445 nan 8.210 nan 0.000 0.461 520 Y N 4.219 124.540 120.300 0.034 0.000 2.314 520 Y HA 0.208 4.758 4.550 -0.000 0.000 0.334 520 Y C 1.203 177.159 175.900 0.093 0.000 1.266 520 Y CA -0.533 57.574 58.100 0.012 0.000 1.391 520 Y CB 1.150 39.478 38.460 -0.221 0.000 1.306 520 Y HN 0.351 nan 8.280 nan 0.000 0.558 521 K N 1.389 121.929 120.400 0.232 0.000 2.319 521 K HA 0.324 4.643 4.320 -0.000 0.000 0.265 521 K C 0.589 177.375 176.600 0.311 0.000 1.000 521 K CA 0.622 57.023 56.287 0.190 0.000 0.943 521 K CB 0.457 32.997 32.500 0.067 0.000 0.950 521 K HN 0.948 nan 8.250 nan 0.000 0.485 522 G N 0.382 109.323 108.800 0.236 0.000 2.512 522 G HA2 0.042 4.002 3.960 -0.000 0.000 0.240 522 G HA3 0.042 4.002 3.960 -0.000 0.000 0.240 522 G C 0.215 175.247 174.900 0.220 0.000 1.246 522 G CA -0.199 45.012 45.100 0.185 0.000 0.919 522 G HN 1.136 nan 8.290 nan 0.000 0.577 523 G N -2.893 105.881 108.800 -0.044 0.000 2.295 523 G HA2 0.608 4.568 3.960 -0.000 0.000 0.155 523 G HA3 0.608 4.568 3.960 -0.000 0.000 0.155 523 G C -0.075 174.655 174.900 -0.282 0.000 1.307 523 G CA 1.167 46.085 45.100 -0.303 0.000 1.140 523 G HN 2.372 nan 8.290 nan 0.000 0.470 524 T N -0.537 113.921 114.554 -0.160 0.000 2.901 524 T HA 0.825 5.175 4.350 -0.000 0.000 0.293 524 T C -0.421 174.243 174.700 -0.059 0.000 1.084 524 T CA 0.849 62.879 62.100 -0.116 0.000 1.008 524 T CB 1.440 70.236 68.868 -0.119 0.000 1.170 524 T HN 2.107 nan 8.240 nan 0.000 0.509 525 S N 1.662 117.334 115.700 -0.047 0.000 2.570 525 S HA 0.457 4.926 4.470 -0.000 0.000 0.270 525 S C 0.773 175.357 174.600 -0.027 0.000 1.149 525 S CA -0.962 57.219 58.200 -0.030 0.000 0.837 525 S CB 1.735 64.921 63.200 -0.024 0.000 1.124 525 S HN 0.836 nan 8.310 nan 0.000 0.465 526 R N 0.430 120.918 120.500 -0.020 0.000 2.091 526 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 526 R C 1.216 177.506 176.300 -0.016 0.000 1.136 526 R CA 2.256 58.346 56.100 -0.017 0.000 0.959 526 R CB -0.314 29.978 30.300 -0.013 0.000 0.856 526 R HN 0.817 nan 8.270 nan 0.000 0.437 527 E N -1.681 118.509 120.200 -0.016 0.000 2.122 527 E HA 0.020 4.370 4.350 -0.000 0.000 0.190 527 E C 1.610 178.200 176.600 -0.017 0.000 0.977 527 E CA 1.191 57.582 56.400 -0.015 0.000 0.820 527 E CB 0.057 29.748 29.700 -0.014 0.000 0.770 527 E HN 0.505 nan 8.360 nan 0.000 0.462 528 G N -0.639 108.148 108.800 -0.021 0.000 2.833 528 G HA2 0.387 4.347 3.960 -0.000 0.000 0.210 528 G HA3 0.387 4.347 3.960 -0.000 0.000 0.210 528 G C 0.828 175.710 174.900 -0.030 0.000 1.139 528 G CA 0.169 45.255 45.100 -0.024 0.000 0.771 528 G HN 0.502 nan 8.290 nan 0.000 0.535 529 G N 0.029 108.808 108.800 -0.034 0.000 2.645 529 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.246 529 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.246 529 G C -0.124 174.736 174.900 -0.066 0.000 1.322 529 G CA 0.158 45.232 45.100 -0.043 0.000 0.898 529 G HN 0.782 nan 8.290 nan 0.000 0.573 530 Q N 0.790 120.543 119.800 -0.078 0.000 2.304 530 Q HA 0.536 4.876 4.340 -0.000 0.000 0.260 530 Q C 1.119 177.058 176.000 -0.101 0.000 0.965 530 Q CA 0.681 56.408 55.803 -0.126 0.000 0.898 530 Q CB 0.413 29.080 28.738 -0.118 0.000 1.196 530 Q HN 1.209 nan 8.270 nan 0.000 0.402 531 T N 1.148 115.628 114.554 -0.123 0.000 2.898 531 T HA 0.662 5.012 4.350 -0.000 0.000 0.301 531 T C 0.044 174.720 174.700 -0.040 0.000 1.049 531 T CA -0.411 61.651 62.100 -0.063 0.000 1.095 531 T CB 1.042 69.888 68.868 -0.037 0.000 0.976 531 T HN 0.689 nan 8.240 nan 0.000 0.539 532 A N 3.067 125.879 122.820 -0.014 0.000 2.295 532 A HA 0.725 5.045 4.320 -0.000 0.000 0.318 532 A C -1.836 175.755 177.584 0.012 0.000 1.134 532 A CA -1.658 50.378 52.037 -0.002 0.000 0.827 532 A CB -0.338 18.659 19.000 -0.006 0.000 1.136 532 A HN 0.866 nan 8.150 nan 0.000 0.493 533 P HA 0.454 nan 4.420 nan 0.000 0.274 533 P C -0.168 177.134 177.300 0.003 0.000 1.231 533 P CA -0.104 62.997 63.100 0.003 0.000 0.790 533 P CB 0.991 32.672 31.700 -0.032 0.000 0.951 534 A N 1.795 124.618 122.820 0.005 0.000 2.386 534 A HA 0.273 4.593 4.320 -0.000 0.000 0.248 534 A C 1.551 179.142 177.584 0.012 0.000 1.082 534 A CA 0.228 52.267 52.037 0.004 0.000 0.789 534 A CB -0.178 18.820 19.000 -0.003 0.000 1.025 534 A HN 0.614 nan 8.150 nan 0.000 0.490 535 S N 0.329 116.036 115.700 0.011 0.000 2.436 535 S HA 0.022 4.491 4.470 -0.000 0.000 0.228 535 S C 0.700 175.316 174.600 0.027 0.000 1.014 535 S CA 1.230 59.440 58.200 0.016 0.000 0.950 535 S CB -0.221 62.986 63.200 0.011 0.000 0.784 535 S HN 0.674 nan 8.310 nan 0.000 0.504 536 T N 2.605 117.173 114.554 0.022 0.000 2.792 536 T HA 0.617 4.967 4.350 -0.000 0.000 0.280 536 T C -0.641 174.074 174.700 0.025 0.000 0.990 536 T CA -0.667 61.451 62.100 0.030 0.000 0.960 536 T CB 1.454 70.330 68.868 0.013 0.000 0.939 536 T HN 0.266 nan 8.240 nan 0.000 0.439 537 R N 1.846 122.383 120.500 0.063 0.000 2.686 537 R HA 0.724 5.063 4.340 -0.000 0.000 0.283 537 R C -1.610 174.749 176.300 0.098 0.000 0.978 537 R CA -1.013 55.117 56.100 0.049 0.000 0.897 537 R CB 2.082 32.470 30.300 0.147 0.000 1.192 537 R HN 0.343 nan 8.270 nan 0.000 0.457 538 L N 2.407 123.615 121.223 -0.025 0.000 2.386 538 L HA 0.631 4.971 4.340 -0.000 0.000 0.271 538 L C -1.753 175.104 176.870 -0.021 0.000 0.993 538 L CA -0.418 54.482 54.840 0.100 0.000 0.819 538 L CB 1.541 43.636 42.059 0.059 0.000 1.294 538 L HN 0.494 nan 8.230 nan 0.000 0.414 539 F N 2.616 122.644 119.950 0.129 0.000 2.529 539 F HA 0.477 5.004 4.527 -0.000 0.000 0.320 539 F C -0.091 175.605 175.800 -0.173 0.000 1.118 539 F CA -0.456 57.557 58.000 0.021 0.000 0.915 539 F CB 1.898 40.897 39.000 -0.003 0.000 1.161 539 F HN 0.462 nan 8.300 nan 0.000 0.445 540 Q N 2.989 122.671 119.800 -0.197 0.000 2.294 540 Q HA 0.565 4.905 4.340 -0.000 0.000 0.257 540 Q C -1.570 174.194 176.000 -0.393 0.000 0.955 540 Q CA -0.438 54.887 55.803 -0.796 0.000 0.936 540 Q CB 1.232 29.678 28.738 -0.486 0.000 1.188 540 Q HN 0.582 nan 8.270 nan 0.000 0.420 541 V N 5.669 125.326 119.914 -0.429 0.000 2.334 541 V HA 0.499 4.619 4.120 -0.000 0.000 0.281 541 V C -0.261 175.747 176.094 -0.144 0.000 1.016 541 V CA -0.617 61.569 62.300 -0.188 0.000 0.832 541 V CB 1.183 32.933 31.823 -0.122 0.000 0.999 541 V HN 0.743 nan 8.190 nan 0.000 0.439 542 R N 3.557 124.001 120.500 -0.094 0.000 2.621 542 R HA 0.826 5.166 4.340 -0.000 0.000 0.292 542 R C -0.770 175.510 176.300 -0.033 0.000 0.969 542 R CA -0.355 55.714 56.100 -0.051 0.000 0.887 542 R CB 1.967 32.244 30.300 -0.038 0.000 1.180 542 R HN 0.779 nan 8.270 nan 0.000 0.450 543 A N 3.219 126.028 122.820 -0.018 0.000 2.340 543 A HA 0.404 4.724 4.320 -0.000 0.000 0.331 543 A C -0.745 176.835 177.584 -0.006 0.000 1.140 543 A CA -0.969 51.058 52.037 -0.015 0.000 0.801 543 A CB 1.068 20.058 19.000 -0.016 0.000 1.234 543 A HN 0.927 nan 8.150 nan 0.000 0.469 544 N N 0.341 119.034 118.700 -0.011 0.000 2.364 544 N HA 0.136 4.876 4.740 -0.000 0.000 0.264 544 N C 1.059 176.561 175.510 -0.014 0.000 1.263 544 N CA 0.106 53.149 53.050 -0.012 0.000 0.959 544 N CB 0.075 38.550 38.487 -0.019 0.000 1.204 544 N HN 0.563 nan 8.380 nan 0.000 0.550 545 S N -1.971 113.717 115.700 -0.021 0.000 2.419 545 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 545 S C 1.644 176.229 174.600 -0.025 0.000 1.016 545 S CA 0.730 58.915 58.200 -0.026 0.000 0.974 545 S CB -0.928 62.248 63.200 -0.039 0.000 0.786 545 S HN 0.791 nan 8.310 nan 0.000 0.492 546 A N 0.716 123.522 122.820 -0.023 0.000 2.208 546 A HA 0.542 4.862 4.320 -0.000 0.000 0.209 546 A C 1.854 179.427 177.584 -0.018 0.000 1.161 546 A CA 0.718 52.743 52.037 -0.019 0.000 0.782 546 A CB -1.047 17.943 19.000 -0.017 0.000 0.816 546 A HN 1.524 nan 8.150 nan 0.000 0.477 547 G N -2.078 106.711 108.800 -0.018 0.000 2.176 547 G HA2 0.089 4.049 3.960 -0.000 0.000 0.232 547 G HA3 0.089 4.049 3.960 -0.000 0.000 0.232 547 G C 0.446 175.334 174.900 -0.019 0.000 0.986 547 G CA 0.156 45.246 45.100 -0.018 0.000 0.643 547 G HN 1.594 nan 8.290 nan 0.000 0.522 548 A N 0.598 123.407 122.820 -0.019 0.000 2.492 548 A HA 0.623 4.943 4.320 -0.000 0.000 0.254 548 A C 0.574 178.144 177.584 -0.023 0.000 1.091 548 A CA 1.386 53.411 52.037 -0.020 0.000 0.768 548 A CB 0.289 19.277 19.000 -0.020 0.000 1.028 548 A HN 0.784 nan 8.150 nan 0.000 0.498 549 T N 3.421 117.959 114.554 -0.027 0.000 2.807 549 T HA 0.592 4.942 4.350 -0.000 0.000 0.279 549 T C -0.229 174.440 174.700 -0.051 0.000 0.993 549 T CA -0.432 61.645 62.100 -0.038 0.000 0.970 549 T CB 1.073 69.915 68.868 -0.042 0.000 0.950 549 T HN 0.695 nan 8.240 nan 0.000 0.441 550 R N 1.281 121.749 120.500 -0.053 0.000 2.561 550 R HA 0.740 5.079 4.340 -0.000 0.000 0.297 550 R C -0.965 175.299 176.300 -0.061 0.000 0.969 550 R CA -0.864 55.200 56.100 -0.059 0.000 0.879 550 R CB 1.986 32.267 30.300 -0.032 0.000 1.178 550 R HN 0.668 nan 8.270 nan 0.000 0.445 551 A N 2.979 125.761 122.820 -0.064 0.000 2.277 551 A HA 0.493 4.813 4.320 -0.000 0.000 0.318 551 A C -0.618 177.034 177.584 0.113 0.000 1.339 551 A CA -0.608 51.420 52.037 -0.015 0.000 0.875 551 A CB 0.836 19.776 19.000 -0.101 0.000 1.158 551 A HN 0.423 nan 8.150 nan 0.000 0.514 552 V N 2.922 122.906 119.914 0.117 0.000 2.384 552 V HA 0.261 4.381 4.120 -0.000 0.000 0.287 552 V C 0.398 176.515 176.094 0.038 0.000 1.020 552 V CA -0.600 61.754 62.300 0.090 0.000 0.850 552 V CB 1.444 33.286 31.823 0.031 0.000 0.987 552 V HN 0.985 nan 8.190 nan 0.000 0.436 553 E N 3.511 123.641 120.200 -0.117 0.000 2.360 553 E HA 0.455 4.805 4.350 -0.000 0.000 0.269 553 E C -0.526 175.937 176.600 -0.229 0.000 1.022 553 E CA -0.248 55.816 56.400 -0.559 0.000 0.887 553 E CB 1.335 30.612 29.700 -0.705 0.000 0.990 553 E HN 0.653 nan 8.360 nan 0.000 0.426 554 V N 1.366 121.156 119.914 -0.205 0.000 3.158 554 V HA 0.446 4.565 4.120 -0.000 0.000 0.311 554 V C -0.763 175.288 176.094 -0.071 0.000 1.181 554 V CA -1.316 60.946 62.300 -0.064 0.000 1.054 554 V CB 1.305 33.153 31.823 0.042 0.000 1.085 554 V HN 0.494 nan 8.190 nan 0.000 0.446 555 L N 3.096 124.304 121.223 -0.027 0.000 2.455 555 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 555 L C -1.934 174.913 176.870 -0.038 0.000 1.174 555 L CA -1.592 53.230 54.840 -0.031 0.000 0.869 555 L CB 0.308 42.360 42.059 -0.011 0.000 1.130 555 L HN 0.646 nan 8.230 nan 0.000 0.474 556 P HA 0.135 nan 4.420 nan 0.000 0.237 556 P C -0.884 176.360 177.300 -0.093 0.000 1.788 556 P CA -0.068 62.988 63.100 -0.073 0.000 1.061 556 P CB -0.041 31.622 31.700 -0.061 0.000 1.967 557 K N 0.596 120.938 120.400 -0.097 0.000 2.435 557 K HA 0.570 4.890 4.320 -0.000 0.000 0.251 557 K C 1.024 177.546 176.600 -0.131 0.000 0.954 557 K CA -0.865 55.366 56.287 -0.093 0.000 0.820 557 K CB 2.072 34.543 32.500 -0.049 0.000 1.292 557 K HN -0.114 nan 8.250 nan 0.000 0.436 558 A N 1.548 124.309 122.820 -0.097 0.000 1.978 558 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 558 A C 1.880 179.420 177.584 -0.073 0.000 1.170 558 A CA 2.157 54.153 52.037 -0.069 0.000 0.636 558 A CB -0.974 18.061 19.000 0.058 0.000 0.810 558 A HN 0.922 nan 8.150 nan 0.000 0.448 559 G N -1.014 107.768 108.800 -0.030 0.000 2.559 559 G HA2 0.108 4.068 3.960 -0.000 0.000 0.216 559 G HA3 0.108 4.068 3.960 -0.000 0.000 0.216 559 G C 1.388 176.278 174.900 -0.017 0.000 1.126 559 G CA 1.037 46.144 45.100 0.012 0.000 0.778 559 G HN 0.783 nan 8.290 nan 0.000 0.543 560 A N -0.116 122.653 122.820 -0.084 0.000 2.123 560 A HA 0.437 4.757 4.320 -0.000 0.000 0.214 560 A C 1.201 178.652 177.584 -0.222 0.000 1.152 560 A CA -0.161 51.838 52.037 -0.064 0.000 0.728 560 A CB -0.084 18.910 19.000 -0.010 0.000 0.814 560 A HN 0.320 nan 8.150 nan 0.000 0.464 561 L N 0.825 121.712 121.223 -0.560 0.000 2.467 561 L HA 0.209 4.549 4.340 -0.000 0.000 0.270 561 L C 0.158 176.776 176.870 -0.420 0.000 1.205 561 L CA -0.145 53.993 54.840 -1.169 0.000 0.828 561 L CB 0.313 41.351 42.059 -1.702 0.000 1.101 561 L HN 0.646 nan 8.230 nan 0.000 0.479 562 N N -1.346 117.247 118.700 -0.177 0.000 2.287 562 N HA 0.207 4.947 4.740 -0.000 0.000 0.289 562 N C -0.290 175.486 175.510 0.444 0.000 1.066 562 N CA -0.741 52.449 53.050 0.233 0.000 0.841 562 N CB 1.791 40.370 38.487 0.153 0.000 1.599 562 N HN 0.342 nan 8.380 nan 0.000 0.476 563 S N 0.658 116.607 115.700 0.414 0.000 2.474 563 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 563 S C 1.190 175.897 174.600 0.178 0.000 0.997 563 S CA 0.434 58.850 58.200 0.360 0.000 0.949 563 S CB -0.571 62.787 63.200 0.263 0.000 0.766 563 S HN 0.740 nan 8.310 nan 0.000 0.517 564 N N 0.798 119.561 118.700 0.105 0.000 2.463 564 N HA -0.025 4.714 4.740 -0.000 0.000 0.181 564 N C -0.644 174.924 175.510 0.097 0.000 1.078 564 N CA 0.660 53.732 53.050 0.036 0.000 0.902 564 N CB 0.278 38.685 38.487 -0.132 0.000 0.970 564 N HN 0.304 nan 8.380 nan 0.000 0.451 565 D N -0.672 119.860 120.400 0.219 0.000 2.533 565 D HA 0.429 5.069 4.640 -0.000 0.000 0.247 565 D C -0.850 175.632 176.300 0.303 0.000 1.056 565 D CA -0.494 53.616 54.000 0.184 0.000 1.054 565 D CB 1.789 42.637 40.800 0.079 0.000 1.400 565 D HN 0.049 nan 8.370 nan 0.000 0.533 566 A N 0.279 123.191 122.820 0.154 0.000 2.303 566 A HA 0.710 5.030 4.320 -0.000 0.000 0.317 566 A C -1.088 176.610 177.584 0.189 0.000 1.149 566 A CA -0.322 51.859 52.037 0.241 0.000 0.822 566 A CB 0.296 19.352 19.000 0.094 0.000 1.131 566 A HN 0.410 nan 8.150 nan 0.000 0.493 567 F N 0.434 120.573 119.950 0.316 0.000 2.563 567 F HA 0.530 5.056 4.527 -0.000 0.000 0.316 567 F C -0.158 175.788 175.800 0.244 0.000 1.076 567 F CA -0.694 57.457 58.000 0.252 0.000 0.921 567 F CB 2.590 41.702 39.000 0.185 0.000 1.209 567 F HN 0.300 nan 8.300 nan 0.000 0.462 568 V N 3.966 124.101 119.914 0.367 0.000 2.384 568 V HA 0.431 4.551 4.120 -0.000 0.000 0.287 568 V C -1.047 175.273 176.094 0.376 0.000 1.020 568 V CA -0.654 61.828 62.300 0.303 0.000 0.850 568 V CB 1.658 33.556 31.823 0.125 0.000 0.987 568 V HN 0.476 nan 8.190 nan 0.000 0.436 569 L N 5.895 127.329 121.223 0.352 0.000 2.319 569 L HA 0.605 4.945 4.340 -0.000 0.000 0.281 569 L C -0.451 176.585 176.870 0.277 0.000 1.005 569 L CA -0.014 55.002 54.840 0.294 0.000 0.828 569 L CB 1.188 43.386 42.059 0.231 0.000 1.227 569 L HN 0.597 nan 8.230 nan 0.000 0.415 570 K N 3.456 123.987 120.400 0.218 0.000 2.323 570 K HA 0.639 4.959 4.320 -0.000 0.000 0.259 570 K C -0.756 175.915 176.600 0.119 0.000 0.947 570 K CA -0.282 56.097 56.287 0.152 0.000 0.819 570 K CB 1.470 34.058 32.500 0.146 0.000 1.109 570 K HN 0.830 nan 8.250 nan 0.000 0.429 571 T N 0.179 114.787 114.554 0.091 0.000 2.883 571 T HA 0.451 4.801 4.350 -0.000 0.000 0.284 571 T C -2.119 172.605 174.700 0.039 0.000 1.041 571 T CA -1.739 60.401 62.100 0.067 0.000 1.007 571 T CB 1.491 70.409 68.868 0.083 0.000 1.220 571 T HN 0.267 nan 8.240 nan 0.000 0.552 572 P HA 0.029 nan 4.420 nan 0.000 0.222 572 P C 1.171 178.476 177.300 0.008 0.000 1.147 572 P CA 0.970 64.080 63.100 0.016 0.000 0.790 572 P CB 0.063 31.772 31.700 0.015 0.000 0.780 573 S N -3.254 112.453 115.700 0.011 0.000 2.666 573 S HA 0.615 5.085 4.470 -0.000 0.000 0.239 573 S C 0.532 175.117 174.600 -0.025 0.000 1.031 573 S CA 0.018 58.218 58.200 -0.001 0.000 1.015 573 S CB 0.245 63.452 63.200 0.011 0.000 0.981 573 S HN 0.106 nan 8.310 nan 0.000 0.547 574 A N 0.369 123.167 122.820 -0.037 0.000 2.610 574 A HA 0.924 5.244 4.320 -0.000 0.000 0.291 574 A C -1.190 176.297 177.584 -0.163 0.000 1.086 574 A CA -0.399 51.554 52.037 -0.140 0.000 0.677 574 A CB 1.050 19.957 19.000 -0.154 0.000 1.278 574 A HN 1.263 nan 8.150 nan 0.000 0.414 575 A N 0.067 122.690 122.820 -0.329 0.000 2.486 575 A HA 0.809 5.129 4.320 -0.000 0.000 0.300 575 A C -1.809 175.553 177.584 -0.370 0.000 1.048 575 A CA -0.362 51.556 52.037 -0.198 0.000 0.696 575 A CB 0.948 19.901 19.000 -0.078 0.000 1.278 575 A HN 1.099 nan 8.150 nan 0.000 0.405 576 Y N 0.300 120.672 120.300 0.120 0.000 2.477 576 Y HA 0.625 5.174 4.550 -0.000 0.000 0.347 576 Y C -0.336 175.659 175.900 0.158 0.000 0.981 576 Y CA -0.660 57.529 58.100 0.148 0.000 1.033 576 Y CB 2.435 41.070 38.460 0.292 0.000 1.245 576 Y HN 0.655 nan 8.280 nan 0.000 0.455 577 L N 3.523 124.900 121.223 0.257 0.000 2.324 577 L HA 0.389 4.729 4.340 -0.000 0.000 0.274 577 L C -1.541 175.448 176.870 0.199 0.000 1.012 577 L CA -0.560 54.403 54.840 0.204 0.000 0.859 577 L CB 0.599 42.715 42.059 0.094 0.000 1.224 577 L HN 0.853 nan 8.230 nan 0.000 0.429 578 W N 6.328 127.654 121.300 0.043 0.000 2.331 578 W HA 0.517 5.176 4.660 -0.000 0.000 0.306 578 W C -1.098 175.420 176.519 -0.001 0.000 1.162 578 W CA -0.467 56.816 57.345 -0.102 0.000 1.232 578 W CB 1.318 30.677 29.460 -0.168 0.000 1.235 578 W HN 0.140 nan 8.180 nan 0.000 0.479 579 V N 7.920 127.570 119.914 -0.439 0.000 2.328 579 V HA 0.450 4.570 4.120 -0.000 0.000 0.278 579 V C 0.929 176.549 176.094 -0.791 0.000 1.021 579 V CA -0.767 61.300 62.300 -0.387 0.000 0.838 579 V CB 0.470 32.139 31.823 -0.256 0.000 0.999 579 V HN 0.756 nan 8.190 nan 0.000 0.447 580 G N 3.034 111.471 108.800 -0.606 0.000 2.544 580 G HA2 0.253 4.212 3.960 -0.000 0.000 0.242 580 G HA3 0.253 4.212 3.960 -0.000 0.000 0.242 580 G C 1.028 175.760 174.900 -0.279 0.000 1.247 580 G CA 0.178 44.948 45.100 -0.551 0.000 0.840 580 G HN 0.686 nan 8.290 nan 0.000 0.578 581 T N 1.561 116.000 114.554 -0.192 0.000 2.803 581 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 581 T C 2.311 176.988 174.700 -0.039 0.000 1.052 581 T CA 1.691 63.733 62.100 -0.096 0.000 1.136 581 T CB -0.112 68.735 68.868 -0.036 0.000 0.864 581 T HN 0.636 nan 8.240 nan 0.000 0.467 582 G N 0.548 109.346 108.800 -0.003 0.000 3.042 582 G HA2 0.452 4.412 3.960 -0.000 0.000 0.212 582 G HA3 0.452 4.412 3.960 -0.000 0.000 0.212 582 G C 0.473 175.388 174.900 0.025 0.000 1.166 582 G CA 0.160 45.278 45.100 0.029 0.000 0.767 582 G HN 0.662 nan 8.290 nan 0.000 0.546 583 A N 0.938 123.758 122.820 0.001 0.000 2.498 583 A HA 0.535 4.855 4.320 -0.000 0.000 0.239 583 A C 1.016 178.598 177.584 -0.003 0.000 1.068 583 A CA 0.332 52.374 52.037 0.008 0.000 0.766 583 A CB 0.251 19.249 19.000 -0.004 0.000 1.003 583 A HN 0.744 nan 8.150 nan 0.000 0.497 584 S N 1.311 117.014 115.700 0.004 0.000 2.669 584 S HA 0.317 4.787 4.470 -0.000 0.000 0.270 584 S C 0.626 175.218 174.600 -0.013 0.000 1.225 584 S CA -0.406 57.791 58.200 -0.004 0.000 0.991 584 S CB 0.856 64.056 63.200 0.000 0.000 0.987 584 S HN 0.647 nan 8.310 nan 0.000 0.552 585 E N 0.990 121.180 120.200 -0.016 0.000 2.110 585 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 585 E C 2.280 178.868 176.600 -0.021 0.000 0.988 585 E CA 1.456 57.844 56.400 -0.021 0.000 0.804 585 E CB -0.968 28.720 29.700 -0.020 0.000 0.745 585 E HN 0.803 nan 8.360 nan 0.000 0.458 586 A N 1.245 124.053 122.820 -0.019 0.000 1.972 586 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 586 A C 2.026 179.594 177.584 -0.026 0.000 1.169 586 A CA 1.551 53.575 52.037 -0.022 0.000 0.635 586 A CB -0.367 18.620 19.000 -0.020 0.000 0.810 586 A HN 0.218 nan 8.150 nan 0.000 0.446 587 E N -0.210 119.976 120.200 -0.022 0.000 2.072 587 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 587 E C 2.036 178.623 176.600 -0.023 0.000 0.982 587 E CA 1.255 57.640 56.400 -0.025 0.000 0.803 587 E CB -0.110 29.582 29.700 -0.014 0.000 0.755 587 E HN 0.598 nan 8.360 nan 0.000 0.453 588 K N 0.225 120.614 120.400 -0.019 0.000 2.057 588 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 588 K C 2.289 178.873 176.600 -0.026 0.000 1.049 588 K CA 1.630 57.905 56.287 -0.019 0.000 0.931 588 K CB -0.205 32.280 32.500 -0.026 0.000 0.714 588 K HN 0.017 nan 8.250 nan 0.000 0.440 589 T N 0.431 114.967 114.554 -0.030 0.000 2.684 589 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 589 T C 1.990 176.663 174.700 -0.045 0.000 1.036 589 T CA 1.629 63.708 62.100 -0.035 0.000 1.148 589 T CB -0.648 68.201 68.868 -0.032 0.000 0.863 589 T HN 0.515 nan 8.240 nan 0.000 0.436 590 G N 0.940 109.711 108.800 -0.049 0.000 2.422 590 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.218 590 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.218 590 G C 1.810 176.661 174.900 -0.082 0.000 1.146 590 G CA 0.923 45.983 45.100 -0.067 0.000 0.769 590 G HN 0.586 nan 8.290 nan 0.000 0.547 591 A N 0.015 122.797 122.820 -0.062 0.000 1.902 591 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 591 A C 2.380 179.925 177.584 -0.064 0.000 1.181 591 A CA 1.798 53.800 52.037 -0.058 0.000 0.623 591 A CB -0.353 18.643 19.000 -0.007 0.000 0.818 591 A HN 0.321 nan 8.150 nan 0.000 0.443 592 Q N -0.333 119.437 119.800 -0.051 0.000 2.084 592 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 592 Q C 1.927 177.885 176.000 -0.070 0.000 0.978 592 Q CA 1.458 57.231 55.803 -0.051 0.000 0.844 592 Q CB -0.332 28.382 28.738 -0.041 0.000 0.898 592 Q HN 0.671 nan 8.270 nan 0.000 0.426 593 E N 0.671 120.824 120.200 -0.079 0.000 2.110 593 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 593 E C 2.130 178.656 176.600 -0.124 0.000 0.988 593 E CA 0.495 56.841 56.400 -0.091 0.000 0.804 593 E CB -0.298 29.350 29.700 -0.086 0.000 0.745 593 E HN 0.197 nan 8.360 nan 0.000 0.458 594 L N 0.886 122.012 121.223 -0.162 0.000 2.046 594 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 594 L C 2.238 178.987 176.870 -0.201 0.000 1.077 594 L CA 1.416 56.112 54.840 -0.240 0.000 0.747 594 L CB -0.625 41.222 42.059 -0.354 0.000 0.896 594 L HN 0.042 nan 8.230 nan 0.000 0.432 595 L N -0.547 120.588 121.223 -0.145 0.000 2.083 595 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 595 L C 2.831 179.650 176.870 -0.085 0.000 1.083 595 L CA 1.638 56.417 54.840 -0.101 0.000 0.752 595 L CB -0.508 41.513 42.059 -0.064 0.000 0.899 595 L HN 0.333 nan 8.230 nan 0.000 0.433 596 R N -0.263 120.187 120.500 -0.082 0.000 2.081 596 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 596 R C 2.176 178.433 176.300 -0.071 0.000 1.131 596 R CA 1.504 57.563 56.100 -0.069 0.000 0.960 596 R CB -0.181 30.080 30.300 -0.065 0.000 0.856 596 R HN 0.153 nan 8.270 nan 0.000 0.436 597 V N 1.308 121.169 119.914 -0.089 0.000 2.407 597 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 597 V C 2.131 178.190 176.094 -0.058 0.000 1.055 597 V CA 1.537 63.791 62.300 -0.077 0.000 1.049 597 V CB -0.297 31.469 31.823 -0.096 0.000 0.662 597 V HN 0.367 nan 8.190 nan 0.000 0.455 598 L N -0.652 120.528 121.223 -0.073 0.000 2.610 598 L HA 0.114 4.454 4.340 -0.000 0.000 0.232 598 L C 0.983 177.830 176.870 -0.039 0.000 1.149 598 L CA 0.251 55.062 54.840 -0.050 0.000 0.872 598 L CB -0.427 41.597 42.059 -0.059 0.000 0.992 598 L HN 0.336 nan 8.230 nan 0.000 0.447 599 R N -0.272 120.201 120.500 -0.045 0.000 3.267 599 R HA -0.149 4.191 4.340 -0.000 0.000 0.254 599 R C -0.256 176.022 176.300 -0.037 0.000 0.993 599 R CA 0.420 56.496 56.100 -0.039 0.000 0.670 599 R CB -1.985 28.296 30.300 -0.033 0.000 1.125 599 R HN 0.362 nan 8.270 nan 0.000 0.434 600 A N 0.840 123.635 122.820 -0.042 0.000 2.455 600 A HA 0.609 4.929 4.320 -0.000 0.000 0.300 600 A C -0.845 176.710 177.584 -0.048 0.000 1.040 600 A CA -0.838 51.173 52.037 -0.043 0.000 0.697 600 A CB 1.676 20.653 19.000 -0.038 0.000 1.265 600 A HN 0.157 nan 8.150 nan 0.000 0.407 601 Q N 2.478 122.247 119.800 -0.052 0.000 2.278 601 Q HA 0.557 4.896 4.340 -0.000 0.000 0.257 601 Q C -2.332 173.628 176.000 -0.068 0.000 0.928 601 Q CA -1.393 54.378 55.803 -0.053 0.000 0.932 601 Q CB 1.666 30.376 28.738 -0.048 0.000 1.221 601 Q HN 0.616 nan 8.270 nan 0.000 0.434 602 P HA 0.202 nan 4.420 nan 0.000 0.282 602 P C -0.841 176.411 177.300 -0.080 0.000 1.259 602 P CA -0.576 62.482 63.100 -0.071 0.000 0.826 602 P CB 1.014 32.705 31.700 -0.015 0.000 1.064 603 V N 3.065 122.903 119.914 -0.126 0.000 2.470 603 V HA 0.039 4.158 4.120 -0.000 0.000 0.276 603 V C 0.992 177.103 176.094 0.029 0.000 1.040 603 V CA -0.095 62.171 62.300 -0.056 0.000 1.008 603 V CB -0.048 31.734 31.823 -0.068 0.000 0.990 603 V HN 0.476 nan 8.190 nan 0.000 0.477 604 Q N 3.648 123.451 119.800 0.006 0.000 2.304 604 Q HA 0.430 4.770 4.340 -0.000 0.000 0.260 604 Q C -0.870 175.113 176.000 -0.029 0.000 0.965 604 Q CA -0.195 55.605 55.803 -0.005 0.000 0.898 604 Q CB 1.864 30.585 28.738 -0.028 0.000 1.196 604 Q HN 0.570 nan 8.270 nan 0.000 0.402 605 V N 1.485 121.353 119.914 -0.077 0.000 2.525 605 V HA 0.487 4.607 4.120 -0.000 0.000 0.299 605 V C -0.411 175.491 176.094 -0.320 0.000 1.034 605 V CA -0.913 61.274 62.300 -0.190 0.000 0.863 605 V CB 1.651 33.299 31.823 -0.291 0.000 0.999 605 V HN 0.852 nan 8.190 nan 0.000 0.423 606 A N 3.114 125.752 122.820 -0.304 0.000 2.331 606 A HA 0.568 4.888 4.320 -0.000 0.000 0.283 606 A C 0.235 177.524 177.584 -0.492 0.000 1.142 606 A CA -0.374 51.435 52.037 -0.381 0.000 0.812 606 A CB 0.399 19.264 19.000 -0.225 0.000 1.074 606 A HN 0.959 nan 8.150 nan 0.000 0.497 607 E N 1.209 120.971 120.200 -0.731 0.000 2.529 607 E HA 0.262 4.612 4.350 -0.000 0.000 0.259 607 E C 1.252 177.783 176.600 -0.116 0.000 0.966 607 E CA 1.247 57.339 56.400 -0.513 0.000 0.937 607 E CB -0.014 29.354 29.700 -0.552 0.000 0.923 607 E HN 1.486 nan 8.360 nan 0.000 0.468 608 G N 3.147 112.005 108.800 0.097 0.000 2.213 608 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.236 608 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.236 608 G C 0.510 175.466 174.900 0.094 0.000 0.991 608 G CA 0.255 45.434 45.100 0.131 0.000 0.629 608 G HN 0.530 nan 8.290 nan 0.000 0.517 609 S N 1.564 117.276 115.700 0.020 0.000 2.809 609 S HA 0.316 4.786 4.470 -0.000 0.000 0.248 609 S C 0.081 174.659 174.600 -0.038 0.000 1.071 609 S CA -0.233 57.968 58.200 0.002 0.000 1.059 609 S CB 0.595 63.773 63.200 -0.037 0.000 0.923 609 S HN 0.638 nan 8.310 nan 0.000 0.516 610 E N 2.744 122.924 120.200 -0.032 0.000 2.373 610 E HA 0.296 4.645 4.350 -0.000 0.000 0.267 610 E C -2.631 173.912 176.600 -0.095 0.000 1.032 610 E CA -2.238 54.026 56.400 -0.227 0.000 0.889 610 E CB -0.409 28.910 29.700 -0.635 0.000 0.984 610 E HN 0.102 nan 8.360 nan 0.000 0.425 611 P HA 0.037 nan 4.420 nan 0.000 0.274 611 P C 0.429 177.754 177.300 0.042 0.000 1.237 611 P CA -0.298 62.810 63.100 0.014 0.000 0.793 611 P CB 0.732 32.470 31.700 0.063 0.000 0.977 612 D N 0.895 121.374 120.400 0.131 0.000 2.178 612 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 612 D C 1.807 178.192 176.300 0.141 0.000 0.980 612 D CA 1.551 55.669 54.000 0.197 0.000 0.842 612 D CB -1.138 39.762 40.800 0.167 0.000 0.948 612 D HN 0.544 nan 8.370 nan 0.000 0.472 613 G N 0.129 108.993 108.800 0.107 0.000 2.448 613 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.219 613 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.219 613 G C 1.367 176.236 174.900 -0.051 0.000 1.127 613 G CA 0.438 45.604 45.100 0.109 0.000 0.766 613 G HN 0.331 nan 8.290 nan 0.000 0.552 614 F N 0.178 119.834 119.950 -0.490 0.000 2.084 614 F HA -0.031 4.496 4.527 -0.000 0.000 0.296 614 F C 2.407 177.900 175.800 -0.512 0.000 1.111 614 F CA 1.492 58.932 58.000 -0.934 0.000 1.224 614 F CB -0.164 38.172 39.000 -1.106 0.000 0.991 614 F HN 0.227 nan 8.300 nan 0.000 0.471 615 W N 0.814 122.043 121.300 -0.119 0.000 2.363 615 W HA -0.133 4.527 4.660 -0.000 0.000 0.296 615 W C 2.565 178.971 176.519 -0.188 0.000 1.212 615 W CA 1.067 58.302 57.345 -0.183 0.000 1.260 615 W CB -0.561 28.887 29.460 -0.021 0.000 1.131 615 W HN 0.108 nan 8.180 nan 0.000 0.530 616 E N 0.777 121.036 120.200 0.099 0.000 2.110 616 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 616 E C 2.250 178.839 176.600 -0.017 0.000 0.988 616 E CA 1.366 57.796 56.400 0.049 0.000 0.804 616 E CB -0.196 29.542 29.700 0.063 0.000 0.745 616 E HN 0.204 nan 8.360 nan 0.000 0.458 617 A N 0.737 123.506 122.820 -0.084 0.000 2.015 617 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 617 A C 2.027 179.526 177.584 -0.142 0.000 1.163 617 A CA 0.673 52.657 52.037 -0.088 0.000 0.646 617 A CB -0.340 18.622 19.000 -0.065 0.000 0.806 617 A HN 0.287 nan 8.150 nan 0.000 0.448 618 L N -0.972 120.113 121.223 -0.229 0.000 2.599 618 L HA 0.158 4.498 4.340 -0.000 0.000 0.230 618 L C 1.567 178.382 176.870 -0.092 0.000 1.141 618 L CA 0.515 55.234 54.840 -0.202 0.000 0.877 618 L CB -0.255 41.630 42.059 -0.291 0.000 1.009 618 L HN 0.564 nan 8.230 nan 0.000 0.447 619 G N 0.001 108.769 108.800 -0.053 0.000 2.160 619 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.244 619 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.244 619 G C 0.507 175.396 174.900 -0.018 0.000 1.022 619 G CA 0.041 45.124 45.100 -0.028 0.000 0.741 619 G HN 0.858 nan 8.290 nan 0.000 0.508 620 G N -1.414 107.389 108.800 0.005 0.000 2.640 620 G HA2 0.328 4.288 3.960 -0.000 0.000 0.686 620 G HA3 0.328 4.288 3.960 -0.000 0.000 0.686 620 G C -0.305 174.574 174.900 -0.035 0.000 1.229 620 G CA 0.237 45.335 45.100 -0.003 0.000 0.796 620 G HN 1.056 nan 8.290 nan 0.000 0.654 621 K N 0.302 120.589 120.400 -0.189 0.000 2.436 621 K HA 0.596 4.916 4.320 -0.000 0.000 0.275 621 K C 0.532 176.909 176.600 -0.373 0.000 0.999 621 K CA 0.604 56.514 56.287 -0.628 0.000 0.980 621 K CB 0.473 32.223 32.500 -1.251 0.000 0.919 621 K HN 1.767 nan 8.250 nan 0.000 0.484 622 A N 2.304 124.925 122.820 -0.332 0.000 2.609 622 A HA 0.654 4.973 4.320 -0.000 0.000 0.291 622 A C -1.265 176.262 177.584 -0.095 0.000 1.096 622 A CA -0.583 51.353 52.037 -0.168 0.000 0.684 622 A CB 1.104 20.054 19.000 -0.083 0.000 1.282 622 A HN 0.834 nan 8.150 nan 0.000 0.412 623 A N -0.071 122.695 122.820 -0.091 0.000 2.507 623 A HA 0.566 4.886 4.320 -0.000 0.000 0.235 623 A C -0.065 177.519 177.584 0.000 0.000 1.070 623 A CA 1.035 53.004 52.037 -0.113 0.000 0.768 623 A CB -0.380 18.548 19.000 -0.120 0.000 1.011 623 A HN 1.937 nan 8.150 nan 0.000 0.502 624 Y N -0.856 119.418 120.300 -0.043 0.000 2.974 624 Y HA 0.725 5.275 4.550 -0.000 0.000 0.310 624 Y C -0.158 175.720 175.900 -0.036 0.000 1.526 624 Y CA -1.575 56.492 58.100 -0.055 0.000 1.087 624 Y CB 0.675 39.086 38.460 -0.083 0.000 1.404 624 Y HN 0.477 nan 8.280 nan 0.000 0.491 625 R N 1.104 121.742 120.500 0.231 0.000 2.325 625 R HA 0.480 4.820 4.340 -0.000 0.000 0.323 625 R C -0.789 175.569 176.300 0.096 0.000 1.177 625 R CA 0.094 56.241 56.100 0.079 0.000 1.018 625 R CB 0.381 30.693 30.300 0.019 0.000 1.070 625 R HN 0.722 nan 8.270 nan 0.000 0.495 626 T N 0.709 115.260 114.554 -0.004 0.000 2.868 626 T HA 0.637 4.987 4.350 -0.000 0.000 0.306 626 T C -1.408 173.306 174.700 0.023 0.000 1.224 626 T CA -0.508 61.596 62.100 0.007 0.000 1.012 626 T CB 1.405 70.232 68.868 -0.068 0.000 1.221 626 T HN 0.587 nan 8.240 nan 0.000 0.499 627 S N 2.523 118.261 115.700 0.062 0.000 2.627 627 S HA 0.503 4.973 4.470 -0.000 0.000 0.268 627 S C -2.753 171.920 174.600 0.122 0.000 1.130 627 S CA -0.923 57.344 58.200 0.111 0.000 0.819 627 S CB 0.948 64.263 63.200 0.192 0.000 1.100 627 S HN 0.427 nan 8.310 nan 0.000 0.465 628 P HA -0.037 nan 4.420 nan 0.000 0.216 628 P C 1.560 178.964 177.300 0.172 0.000 1.150 628 P CA 1.120 64.296 63.100 0.126 0.000 0.837 628 P CB 0.027 31.795 31.700 0.113 0.000 0.786 629 R N -0.162 120.485 120.500 0.245 0.000 2.092 629 R HA -0.003 4.337 4.340 -0.000 0.000 0.231 629 R C 2.151 178.701 176.300 0.418 0.000 1.119 629 R CA 1.301 57.612 56.100 0.352 0.000 0.970 629 R CB -1.509 29.068 30.300 0.460 0.000 0.864 629 R HN 0.134 nan 8.270 nan 0.000 0.440 630 L N 0.074 121.465 121.223 0.280 0.000 2.201 630 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 630 L C 1.983 178.889 176.870 0.060 0.000 1.105 630 L CA 1.336 56.174 54.840 -0.003 0.000 0.775 630 L CB -0.174 41.754 42.059 -0.219 0.000 0.913 630 L HN 0.134 nan 8.230 nan 0.000 0.440 631 K N -0.877 119.585 120.400 0.104 0.000 2.366 631 K HA -0.042 4.278 4.320 -0.000 0.000 0.198 631 K C 0.323 176.976 176.600 0.089 0.000 1.044 631 K CA 0.045 56.384 56.287 0.087 0.000 0.973 631 K CB 0.018 32.567 32.500 0.082 0.000 0.767 631 K HN 0.126 nan 8.250 nan 0.000 0.475 632 D N 1.574 122.050 120.400 0.126 0.000 2.371 632 D HA 0.001 4.641 4.640 -0.000 0.000 0.256 632 D C 0.466 176.824 176.300 0.096 0.000 1.193 632 D CA 0.436 54.504 54.000 0.114 0.000 0.881 632 D CB 1.112 41.998 40.800 0.145 0.000 1.143 632 D HN -0.076 nan 8.370 nan 0.000 0.473 633 K N 2.060 122.496 120.400 0.060 0.000 2.296 633 K HA -0.087 4.233 4.320 -0.000 0.000 0.200 633 K C 0.663 177.284 176.600 0.035 0.000 1.048 633 K CA 0.362 56.673 56.287 0.041 0.000 0.966 633 K CB 0.240 32.752 32.500 0.020 0.000 0.754 633 K HN 0.006 nan 8.250 nan 0.000 0.466 634 K N 1.776 122.199 120.400 0.039 0.000 2.278 634 K HA 0.092 4.412 4.320 -0.000 0.000 0.237 634 K C -0.279 176.334 176.600 0.021 0.000 1.229 634 K CA 0.251 56.550 56.287 0.021 0.000 1.155 634 K CB -0.222 32.290 32.500 0.020 0.000 1.590 634 K HN -0.055 nan 8.250 nan 0.000 0.290 635 M N 2.771 122.383 119.600 0.019 0.000 3.109 635 M HA 0.186 4.666 4.480 -0.000 0.000 0.274 635 M C -0.589 175.691 176.300 -0.034 0.000 1.171 635 M CA -0.132 55.177 55.300 0.015 0.000 0.856 635 M CB 0.481 33.126 32.600 0.076 0.000 1.335 635 M HN 0.353 nan 8.290 nan 0.000 0.531 636 D N 0.045 120.402 120.400 -0.073 0.000 2.431 636 D HA 0.171 4.810 4.640 -0.000 0.000 0.235 636 D C 1.708 177.892 176.300 -0.193 0.000 0.980 636 D CA 0.817 54.753 54.000 -0.107 0.000 0.912 636 D CB 0.314 41.059 40.800 -0.092 0.000 1.056 636 D HN 0.544 nan 8.370 nan 0.000 0.494 637 A N 0.281 122.930 122.820 -0.284 0.000 1.855 637 A HA -0.047 4.273 4.320 -0.000 0.000 0.213 637 A C 0.393 177.517 177.584 -0.767 0.000 1.195 637 A CA 1.033 52.725 52.037 -0.574 0.000 0.610 637 A CB -0.412 18.163 19.000 -0.708 0.000 0.837 637 A HN 0.248 nan 8.150 nan 0.000 0.444 638 H N -0.354 118.509 119.070 -0.345 0.000 2.379 638 H HA 0.317 4.873 4.556 -0.000 0.000 0.229 638 H C -2.762 172.429 175.328 -0.228 0.000 1.423 638 H CA -1.739 54.080 56.048 -0.382 0.000 1.375 638 H CB 0.311 29.587 29.762 -0.811 0.000 1.592 638 H HN 0.329 nan 8.280 nan 0.000 0.507 639 P HA 0.102 nan 4.420 nan 0.000 0.271 639 P C -2.535 174.651 177.300 -0.191 0.000 1.216 639 P CA -1.364 61.659 63.100 -0.128 0.000 0.776 639 P CB 0.836 32.480 31.700 -0.093 0.000 0.881 640 P HA 0.195 nan 4.420 nan 0.000 0.269 640 P C -0.166 176.969 177.300 -0.274 0.000 1.209 640 P CA 0.284 63.143 63.100 -0.402 0.000 0.776 640 P CB 0.524 31.732 31.700 -0.821 0.000 0.876 641 R N 1.705 122.084 120.500 -0.201 0.000 2.637 641 R HA 0.671 5.011 4.340 -0.000 0.000 0.291 641 R C -1.021 175.078 176.300 -0.336 0.000 0.963 641 R CA -1.039 54.886 56.100 -0.292 0.000 0.901 641 R CB 1.423 31.583 30.300 -0.233 0.000 1.160 641 R HN 0.319 nan 8.270 nan 0.000 0.457 642 L N 3.080 123.997 121.223 -0.509 0.000 2.356 642 L HA 0.578 4.918 4.340 -0.000 0.000 0.277 642 L C -1.691 174.893 176.870 -0.477 0.000 0.996 642 L CA -0.249 54.414 54.840 -0.295 0.000 0.822 642 L CB 1.131 43.092 42.059 -0.162 0.000 1.256 642 L HN 0.469 nan 8.230 nan 0.000 0.413 643 F N 3.641 123.630 119.950 0.066 0.000 2.551 643 F HA 0.791 5.318 4.527 -0.000 0.000 0.316 643 F C 0.312 176.181 175.800 0.115 0.000 1.089 643 F CA -0.661 57.386 58.000 0.077 0.000 0.915 643 F CB 2.024 41.080 39.000 0.093 0.000 1.186 643 F HN 0.597 nan 8.300 nan 0.000 0.456 644 A N 1.716 124.685 122.820 0.248 0.000 2.290 644 A HA 0.678 4.998 4.320 -0.000 0.000 0.310 644 A C -1.129 176.529 177.584 0.122 0.000 1.202 644 A CA -0.452 51.693 52.037 0.180 0.000 0.837 644 A CB 0.261 19.331 19.000 0.116 0.000 1.139 644 A HN 0.872 nan 8.150 nan 0.000 0.509 645 C N 1.791 121.158 119.300 0.112 0.000 2.340 645 C HA 0.810 5.270 4.460 -0.000 0.000 0.323 645 C C 0.457 175.437 174.990 -0.018 0.000 1.260 645 C CA -0.499 58.484 59.018 -0.059 0.000 1.464 645 C CB 0.185 28.045 27.740 0.201 0.000 2.156 645 C HN 0.890 nan 8.230 nan 0.000 0.476 646 S N 1.556 117.141 115.700 -0.193 0.000 2.536 646 S HA 0.480 4.950 4.470 -0.000 0.000 0.271 646 S C -0.040 174.558 174.600 -0.003 0.000 1.134 646 S CA -0.632 57.561 58.200 -0.012 0.000 0.897 646 S CB 0.785 63.989 63.200 0.007 0.000 1.094 646 S HN 0.912 nan 8.310 nan 0.000 0.473 647 N N 2.831 121.607 118.700 0.127 0.000 2.275 647 N HA 0.197 4.937 4.740 -0.000 0.000 0.236 647 N C 0.999 176.561 175.510 0.087 0.000 1.154 647 N CA -0.548 52.587 53.050 0.142 0.000 0.866 647 N CB 0.275 38.895 38.487 0.220 0.000 1.093 647 N HN 0.452 nan 8.380 nan 0.000 0.515 648 K N 1.645 122.082 120.400 0.062 0.000 2.209 648 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 648 K C 1.797 178.422 176.600 0.042 0.000 1.048 648 K CA 1.053 57.370 56.287 0.051 0.000 0.940 648 K CB -0.103 32.425 32.500 0.046 0.000 0.729 648 K HN 0.542 nan 8.250 nan 0.000 0.451 649 I N -3.557 117.036 120.570 0.038 0.000 3.444 649 I HA 0.179 4.348 4.170 -0.000 0.000 0.287 649 I C 0.881 177.021 176.117 0.038 0.000 1.302 649 I CA 0.789 62.109 61.300 0.033 0.000 1.368 649 I CB 0.124 38.139 38.000 0.026 0.000 1.048 649 I HN 0.241 nan 8.210 nan 0.000 0.487 650 G N 1.031 109.859 108.800 0.048 0.000 2.176 650 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.232 650 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.232 650 G C 0.107 175.044 174.900 0.063 0.000 0.986 650 G CA -0.328 44.802 45.100 0.050 0.000 0.643 650 G HN 0.375 nan 8.290 nan 0.000 0.522 651 R N -1.025 119.521 120.500 0.077 0.000 2.774 651 R HA 0.563 4.903 4.340 -0.000 0.000 0.272 651 R C -1.090 175.301 176.300 0.153 0.000 1.000 651 R CA -1.116 55.048 56.100 0.106 0.000 0.906 651 R CB 0.778 31.126 30.300 0.080 0.000 1.227 651 R HN 0.167 nan 8.270 nan 0.000 0.468 652 F N 1.734 121.699 119.950 0.025 0.000 2.504 652 F HA 0.293 4.820 4.527 -0.000 0.000 0.369 652 F C -0.398 175.425 175.800 0.038 0.000 1.082 652 F CA 0.056 58.075 58.000 0.032 0.000 1.216 652 F CB 0.599 39.613 39.000 0.023 0.000 1.108 652 F HN 0.037 nan 8.300 nan 0.000 0.554 653 V N 7.809 127.437 119.914 -0.477 0.000 2.709 653 V HA 0.443 4.563 4.120 -0.000 0.000 0.308 653 V C -0.231 175.564 176.094 -0.498 0.000 1.062 653 V CA -0.896 61.203 62.300 -0.335 0.000 0.901 653 V CB 1.927 33.666 31.823 -0.140 0.000 1.003 653 V HN 0.548 nan 8.190 nan 0.000 0.425 654 I N 3.768 124.171 120.570 -0.278 0.000 2.433 654 I HA 0.592 4.762 4.170 -0.000 0.000 0.292 654 I C -0.254 175.896 176.117 0.056 0.000 1.001 654 I CA -0.318 60.914 61.300 -0.112 0.000 1.119 654 I CB 1.789 39.779 38.000 -0.016 0.000 1.289 654 I HN 0.639 nan 8.210 nan 0.000 0.438 655 E N 4.614 124.895 120.200 0.135 0.000 2.340 655 E HA 0.337 4.687 4.350 -0.000 0.000 0.273 655 E C -1.306 175.429 176.600 0.226 0.000 0.891 655 E CA -0.909 55.587 56.400 0.160 0.000 0.757 655 E CB 2.860 32.606 29.700 0.077 0.000 1.231 655 E HN 0.503 nan 8.360 nan 0.000 0.439 656 E N 1.561 121.862 120.200 0.169 0.000 2.313 656 E HA 0.210 4.559 4.350 -0.000 0.000 0.276 656 E C -0.801 175.733 176.600 -0.110 0.000 1.031 656 E CA -0.531 55.811 56.400 -0.097 0.000 0.857 656 E CB 1.158 30.742 29.700 -0.192 0.000 1.040 656 E HN 0.157 nan 8.360 nan 0.000 0.408 657 V N 7.346 127.151 119.914 -0.182 0.000 2.455 657 V HA 0.194 4.314 4.120 -0.000 0.000 0.273 657 V C -1.638 174.378 176.094 -0.131 0.000 1.045 657 V CA -1.038 61.194 62.300 -0.113 0.000 0.976 657 V CB 0.605 32.372 31.823 -0.095 0.000 0.993 657 V HN 0.728 nan 8.190 nan 0.000 0.475 658 P HA 0.560 nan 4.420 nan 0.000 0.281 658 P C 0.331 177.593 177.300 -0.062 0.000 1.281 658 P CA 0.484 63.543 63.100 -0.069 0.000 0.811 658 P CB 1.195 32.873 31.700 -0.038 0.000 1.154 659 G N 0.471 109.239 108.800 -0.053 0.000 2.645 659 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.246 659 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.246 659 G C -0.537 174.331 174.900 -0.054 0.000 1.322 659 G CA -0.418 44.657 45.100 -0.043 0.000 0.898 659 G HN 0.634 nan 8.290 nan 0.000 0.573 660 E N 0.115 120.292 120.200 -0.039 0.000 2.373 660 E HA 0.355 4.705 4.350 -0.000 0.000 0.267 660 E C 0.791 177.362 176.600 -0.048 0.000 1.032 660 E CA -0.296 56.080 56.400 -0.041 0.000 0.889 660 E CB 0.610 30.300 29.700 -0.017 0.000 0.984 660 E HN 0.485 nan 8.360 nan 0.000 0.425 661 L N 3.623 124.792 121.223 -0.090 0.000 2.361 661 L HA 0.259 4.598 4.340 -0.000 0.000 0.278 661 L C 0.558 177.476 176.870 0.079 0.000 1.113 661 L CA 0.259 55.026 54.840 -0.121 0.000 0.849 661 L CB -0.047 41.735 42.059 -0.461 0.000 1.155 661 L HN 0.298 nan 8.230 nan 0.000 0.452 662 M N 1.940 121.670 119.600 0.216 0.000 2.644 662 M HA 0.212 4.692 4.480 -0.000 0.000 0.304 662 M C 0.716 177.123 176.300 0.178 0.000 1.215 662 M CA -0.562 54.873 55.300 0.224 0.000 0.871 662 M CB 2.607 35.226 32.600 0.031 0.000 1.740 662 M HN 0.507 nan 8.290 nan 0.000 0.464 663 Q N 0.966 120.673 119.800 -0.155 0.000 2.135 663 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 663 Q C 1.407 177.112 176.000 -0.492 0.000 0.981 663 Q CA 2.200 57.622 55.803 -0.635 0.000 0.856 663 Q CB 0.166 28.108 28.738 -1.328 0.000 0.902 663 Q HN 0.656 nan 8.270 nan 0.000 0.425 664 E N 0.754 120.717 120.200 -0.395 0.000 2.265 664 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 664 E C 0.914 177.523 176.600 0.015 0.000 0.996 664 E CA 1.523 57.868 56.400 -0.092 0.000 0.832 664 E CB -0.149 29.547 29.700 -0.007 0.000 0.756 664 E HN 0.418 nan 8.360 nan 0.000 0.491 665 D N -0.174 120.224 120.400 -0.004 0.000 2.312 665 D HA -0.052 4.587 4.640 -0.000 0.000 0.211 665 D C 0.124 176.432 176.300 0.014 0.000 0.964 665 D CA 0.376 54.396 54.000 0.034 0.000 0.877 665 D CB -0.001 40.838 40.800 0.064 0.000 0.924 665 D HN 0.278 nan 8.370 nan 0.000 0.515 666 L N 1.556 122.731 121.223 -0.079 0.000 2.363 666 L HA 0.241 4.580 4.340 -0.000 0.000 0.286 666 L C 0.441 177.289 176.870 -0.036 0.000 1.106 666 L CA -0.617 54.020 54.840 -0.339 0.000 0.859 666 L CB 0.565 42.032 42.059 -0.985 0.000 1.223 666 L HN -0.159 nan 8.230 nan 0.000 0.446 667 A N 2.114 125.012 122.820 0.129 0.000 2.395 667 A HA 0.277 4.597 4.320 -0.000 0.000 0.286 667 A C 1.439 179.250 177.584 0.378 0.000 1.193 667 A CA -0.146 52.033 52.037 0.237 0.000 0.852 667 A CB 0.159 19.271 19.000 0.187 0.000 1.118 667 A HN 0.849 nan 8.150 nan 0.000 0.524 668 T N -0.423 114.325 114.554 0.322 0.000 2.962 668 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 668 T C 0.662 175.435 174.700 0.121 0.000 1.088 668 T CA 1.633 63.867 62.100 0.223 0.000 1.127 668 T CB -0.190 68.747 68.868 0.115 0.000 0.883 668 T HN 0.546 nan 8.240 nan 0.000 0.493 669 D N 1.467 121.949 120.400 0.136 0.000 2.355 669 D HA 0.143 4.783 4.640 -0.000 0.000 0.218 669 D C 0.358 176.724 176.300 0.111 0.000 1.004 669 D CA 0.475 54.533 54.000 0.097 0.000 0.880 669 D CB 0.141 40.994 40.800 0.089 0.000 0.911 669 D HN 0.524 nan 8.370 nan 0.000 0.528 670 D N -1.077 119.424 120.400 0.168 0.000 2.801 670 D HA 0.353 4.992 4.640 -0.000 0.000 0.277 670 D C -0.462 175.986 176.300 0.247 0.000 1.125 670 D CA -0.605 53.507 54.000 0.186 0.000 1.102 670 D CB 2.080 42.987 40.800 0.178 0.000 1.400 670 D HN -0.334 nan 8.370 nan 0.000 0.601 671 V N 1.204 121.281 119.914 0.272 0.000 2.604 671 V HA 0.488 4.607 4.120 -0.000 0.000 0.305 671 V C -0.334 175.993 176.094 0.389 0.000 1.043 671 V CA -0.675 61.819 62.300 0.324 0.000 0.888 671 V CB 1.756 33.733 31.823 0.256 0.000 0.995 671 V HN 0.375 nan 8.190 nan 0.000 0.429 672 M N 4.742 124.648 119.600 0.509 0.000 2.528 672 M HA 0.607 5.086 4.480 -0.000 0.000 0.321 672 M C -1.298 175.287 176.300 0.475 0.000 1.153 672 M CA -0.919 54.654 55.300 0.456 0.000 0.951 672 M CB 1.778 34.627 32.600 0.416 0.000 1.705 672 M HN 0.300 nan 8.290 nan 0.000 0.451 673 L N 3.056 124.547 121.223 0.447 0.000 2.305 673 L HA 0.539 4.879 4.340 -0.000 0.000 0.284 673 L C -0.988 176.151 176.870 0.449 0.000 1.013 673 L CA -0.415 54.696 54.840 0.452 0.000 0.819 673 L CB 1.427 43.735 42.059 0.416 0.000 1.227 673 L HN 0.584 nan 8.230 nan 0.000 0.417 674 L N 4.293 125.796 121.223 0.466 0.000 2.295 674 L HA 0.481 4.821 4.340 -0.000 0.000 0.281 674 L C -0.728 176.318 176.870 0.293 0.000 1.018 674 L CA -0.111 54.934 54.840 0.341 0.000 0.841 674 L CB 1.006 43.278 42.059 0.355 0.000 1.218 674 L HN 0.456 nan 8.230 nan 0.000 0.424 675 D N 2.514 123.013 120.400 0.164 0.000 2.396 675 D HA 0.193 4.833 4.640 -0.000 0.000 0.225 675 D C 0.776 177.074 176.300 -0.003 0.000 1.121 675 D CA 0.003 54.059 54.000 0.094 0.000 0.853 675 D CB 1.348 42.215 40.800 0.112 0.000 1.043 675 D HN 0.649 nan 8.370 nan 0.000 0.500 676 T N 1.075 115.607 114.554 -0.037 0.000 3.163 676 T HA 0.066 4.416 4.350 -0.000 0.000 0.252 676 T C 1.395 176.132 174.700 0.062 0.000 1.056 676 T CA -0.436 61.565 62.100 -0.166 0.000 0.947 676 T CB -0.400 68.346 68.868 -0.203 0.000 1.016 676 T HN 0.652 nan 8.240 nan 0.000 0.554 677 W N 1.901 123.120 121.300 -0.136 0.000 0.412 677 W HA -0.397 4.263 4.660 -0.000 0.000 0.214 677 W C 0.723 177.182 176.519 -0.099 0.000 0.922 677 W CA 2.076 59.342 57.345 -0.133 0.000 0.436 677 W CB -1.590 27.784 29.460 -0.143 0.000 1.892 677 W HN 0.563 nan 8.180 nan 0.000 0.701 678 D N 1.696 122.138 120.400 0.071 0.000 2.309 678 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 678 D C 0.914 177.150 176.300 -0.107 0.000 0.968 678 D CA 2.184 56.175 54.000 -0.016 0.000 0.882 678 D CB -0.148 40.709 40.800 0.095 0.000 0.918 678 D HN 0.582 nan 8.370 nan 0.000 0.503 679 Q N -1.389 118.330 119.800 -0.135 0.000 2.633 679 Q HA 0.477 4.817 4.340 -0.000 0.000 0.289 679 Q C -2.119 173.747 176.000 -0.223 0.000 0.940 679 Q CA -1.060 54.611 55.803 -0.219 0.000 0.785 679 Q CB 1.687 30.246 28.738 -0.297 0.000 1.467 679 Q HN -0.100 nan 8.270 nan 0.000 0.401 680 V N 1.999 121.783 119.914 -0.216 0.000 2.444 680 V HA 0.508 4.628 4.120 -0.000 0.000 0.294 680 V C -1.082 174.981 176.094 -0.051 0.000 1.022 680 V CA -0.497 61.763 62.300 -0.066 0.000 0.850 680 V CB 0.940 32.767 31.823 0.006 0.000 0.992 680 V HN 0.630 nan 8.190 nan 0.000 0.426 681 F N 3.361 123.453 119.950 0.236 0.000 2.394 681 F HA 0.562 5.089 4.527 -0.000 0.000 0.340 681 F C 0.297 176.290 175.800 0.320 0.000 1.105 681 F CA -0.658 57.531 58.000 0.315 0.000 1.124 681 F CB 1.734 41.068 39.000 0.556 0.000 1.145 681 F HN 0.171 nan 8.300 nan 0.000 0.505 682 V N 3.181 123.359 119.914 0.440 0.000 2.313 682 V HA 0.107 4.227 4.120 -0.000 0.000 0.278 682 V C -0.972 175.332 176.094 0.350 0.000 1.017 682 V CA -0.938 61.577 62.300 0.358 0.000 0.823 682 V CB 0.675 32.630 31.823 0.220 0.000 1.010 682 V HN 0.769 nan 8.190 nan 0.000 0.443 683 W N 5.805 127.228 121.300 0.205 0.000 2.335 683 W HA 0.631 5.291 4.660 -0.000 0.000 0.307 683 W C -0.672 175.892 176.519 0.074 0.000 1.117 683 W CA -0.525 56.870 57.345 0.083 0.000 1.228 683 W CB 1.401 30.949 29.460 0.147 0.000 1.240 683 W HN 0.364 nan 8.180 nan 0.000 0.468 684 V N 7.795 127.423 119.914 -0.477 0.000 2.328 684 V HA 0.434 4.554 4.120 -0.000 0.000 0.278 684 V C 0.924 176.511 176.094 -0.846 0.000 1.021 684 V CA -0.727 61.325 62.300 -0.413 0.000 0.838 684 V CB 0.495 32.155 31.823 -0.272 0.000 0.999 684 V HN 0.746 nan 8.190 nan 0.000 0.447 685 G N 2.972 111.426 108.800 -0.576 0.000 2.441 685 G HA2 0.161 4.121 3.960 -0.000 0.000 0.243 685 G HA3 0.161 4.121 3.960 -0.000 0.000 0.243 685 G C 0.777 175.476 174.900 -0.334 0.000 1.281 685 G CA -0.216 44.575 45.100 -0.516 0.000 0.854 685 G HN 0.837 nan 8.290 nan 0.000 0.560 686 K N 0.344 120.549 120.400 -0.324 0.000 2.147 686 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 686 K C 0.588 177.124 176.600 -0.107 0.000 1.049 686 K CA 1.573 57.740 56.287 -0.200 0.000 0.936 686 K CB 0.144 32.542 32.500 -0.170 0.000 0.722 686 K HN 0.441 nan 8.250 nan 0.000 0.446 687 D N 0.914 121.273 120.400 -0.069 0.000 2.463 687 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 687 D C -0.132 176.168 176.300 -0.001 0.000 1.174 687 D CA 0.075 54.062 54.000 -0.021 0.000 0.829 687 D CB 0.669 41.471 40.800 0.003 0.000 0.993 687 D HN 0.233 nan 8.370 nan 0.000 0.497 688 S N -0.345 115.346 115.700 -0.013 0.000 2.632 688 S HA 0.318 4.788 4.470 -0.000 0.000 0.267 688 S C 0.335 174.942 174.600 0.012 0.000 1.276 688 S CA -0.744 57.467 58.200 0.018 0.000 0.998 688 S CB 1.838 65.054 63.200 0.026 0.000 0.953 688 S HN -0.021 nan 8.310 nan 0.000 0.547 689 Q N 0.419 120.241 119.800 0.035 0.000 2.259 689 Q HA 0.208 4.548 4.340 -0.000 0.000 0.246 689 Q C 0.662 176.674 176.000 0.019 0.000 0.920 689 Q CA -0.546 55.273 55.803 0.027 0.000 0.895 689 Q CB 1.006 29.769 28.738 0.042 0.000 1.220 689 Q HN 0.873 nan 8.270 nan 0.000 0.439 690 E N 2.092 122.292 120.200 0.001 0.000 2.130 690 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 690 E C 0.876 177.471 176.600 -0.009 0.000 0.998 690 E CA 1.815 58.209 56.400 -0.011 0.000 0.806 690 E CB 0.239 29.927 29.700 -0.020 0.000 0.738 690 E HN 0.595 nan 8.360 nan 0.000 0.459 691 E N 0.348 120.546 120.200 -0.002 0.000 2.153 691 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 691 E C 1.904 178.496 176.600 -0.013 0.000 0.988 691 E CA 1.319 57.708 56.400 -0.018 0.000 0.811 691 E CB -0.099 29.598 29.700 -0.004 0.000 0.746 691 E HN 0.458 nan 8.360 nan 0.000 0.466 692 E N 0.378 120.618 120.200 0.066 0.000 2.152 692 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 692 E C 1.916 178.596 176.600 0.134 0.000 0.983 692 E CA 0.766 57.272 56.400 0.176 0.000 0.818 692 E CB -0.013 29.814 29.700 0.212 0.000 0.758 692 E HN 0.115 nan 8.360 nan 0.000 0.467 693 K N 0.687 121.124 120.400 0.062 0.000 2.057 693 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 693 K C 2.018 178.616 176.600 -0.003 0.000 1.050 693 K CA 1.523 57.836 56.287 0.043 0.000 0.935 693 K CB 0.025 32.531 32.500 0.010 0.000 0.715 693 K HN -0.021 nan 8.250 nan 0.000 0.439 694 T N 1.553 116.077 114.554 -0.050 0.000 2.746 694 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 694 T C 1.509 176.113 174.700 -0.160 0.000 1.039 694 T CA 1.276 63.323 62.100 -0.089 0.000 1.142 694 T CB -0.079 68.732 68.868 -0.095 0.000 0.866 694 T HN 0.322 nan 8.240 nan 0.000 0.444 695 E N 0.896 120.919 120.200 -0.296 0.000 2.152 695 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 695 E C 2.558 178.932 176.600 -0.377 0.000 0.983 695 E CA 0.803 56.828 56.400 -0.626 0.000 0.818 695 E CB -0.212 28.588 29.700 -1.501 0.000 0.758 695 E HN 0.484 nan 8.360 nan 0.000 0.467 696 A N 1.327 124.131 122.820 -0.027 0.000 1.902 696 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 696 A C 2.296 179.947 177.584 0.112 0.000 1.181 696 A CA 0.911 53.077 52.037 0.216 0.000 0.623 696 A CB -0.624 18.538 19.000 0.271 0.000 0.818 696 A HN 0.137 nan 8.150 nan 0.000 0.443 697 L N -0.760 120.486 121.223 0.039 0.000 2.083 697 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 697 L C 2.757 179.618 176.870 -0.014 0.000 1.083 697 L CA 1.703 56.556 54.840 0.021 0.000 0.752 697 L CB -0.730 41.327 42.059 -0.002 0.000 0.899 697 L HN 0.332 nan 8.230 nan 0.000 0.433 698 T N -1.165 113.351 114.554 -0.063 0.000 2.788 698 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 698 T C 2.119 176.770 174.700 -0.081 0.000 1.044 698 T CA 1.617 63.665 62.100 -0.088 0.000 1.139 698 T CB -0.087 68.697 68.868 -0.141 0.000 0.867 698 T HN 0.283 nan 8.240 nan 0.000 0.454 699 S N 1.396 117.069 115.700 -0.045 0.000 2.383 699 S HA 0.018 4.488 4.470 -0.000 0.000 0.227 699 S C 2.592 177.167 174.600 -0.041 0.000 1.026 699 S CA 0.840 58.999 58.200 -0.068 0.000 0.981 699 S CB -0.505 62.757 63.200 0.104 0.000 0.818 699 S HN 0.588 nan 8.310 nan 0.000 0.472 700 A N 1.915 124.787 122.820 0.086 0.000 1.902 700 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 700 A C 2.034 179.646 177.584 0.046 0.000 1.181 700 A CA 1.930 54.045 52.037 0.129 0.000 0.623 700 A CB -0.557 18.509 19.000 0.110 0.000 0.818 700 A HN 0.479 nan 8.150 nan 0.000 0.443 701 K N -0.487 119.907 120.400 -0.010 0.000 2.057 701 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 701 K C 2.331 178.892 176.600 -0.065 0.000 1.049 701 K CA 1.534 57.797 56.287 -0.040 0.000 0.931 701 K CB -0.212 32.259 32.500 -0.049 0.000 0.714 701 K HN 0.428 nan 8.250 nan 0.000 0.440 702 R N -0.546 119.885 120.500 -0.115 0.000 2.091 702 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 702 R C 2.074 178.274 176.300 -0.167 0.000 1.136 702 R CA 1.946 57.938 56.100 -0.179 0.000 0.959 702 R CB -0.379 29.746 30.300 -0.291 0.000 0.856 702 R HN 0.351 nan 8.270 nan 0.000 0.437 703 Y N 0.112 120.364 120.300 -0.080 0.000 2.242 703 Y HA -0.169 4.380 4.550 -0.000 0.000 0.291 703 Y C 2.224 178.058 175.900 -0.109 0.000 1.137 703 Y CA 1.111 59.154 58.100 -0.094 0.000 1.181 703 Y CB -0.004 38.383 38.460 -0.122 0.000 0.989 703 Y HN 0.065 nan 8.280 nan 0.000 0.527 704 I N -0.143 120.441 120.570 0.023 0.000 2.315 704 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 704 I C 1.510 177.579 176.117 -0.080 0.000 1.117 704 I CA 1.547 62.795 61.300 -0.087 0.000 1.404 704 I CB -0.193 37.743 38.000 -0.106 0.000 1.071 704 I HN 0.222 nan 8.210 nan 0.000 0.419 705 E N -0.271 119.896 120.200 -0.054 0.000 2.479 705 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 705 E C 1.661 178.242 176.600 -0.031 0.000 1.049 705 E CA 0.217 56.589 56.400 -0.048 0.000 0.870 705 E CB 0.213 29.883 29.700 -0.050 0.000 0.944 705 E HN 0.404 nan 8.360 nan 0.000 0.492 706 T N 0.698 115.242 114.554 -0.017 0.000 2.867 706 T HA -0.114 4.235 4.350 -0.000 0.000 0.268 706 T C 0.702 175.412 174.700 0.018 0.000 1.057 706 T CA 1.096 63.196 62.100 -0.000 0.000 1.136 706 T CB 0.037 68.919 68.868 0.023 0.000 0.874 706 T HN 0.007 nan 8.240 nan 0.000 0.466 707 D N 0.589 121.005 120.400 0.027 0.000 2.378 707 D HA 0.294 4.933 4.640 -0.000 0.000 0.265 707 D C -2.218 174.095 176.300 0.021 0.000 1.229 707 D CA -2.418 51.604 54.000 0.037 0.000 0.914 707 D CB 1.514 42.358 40.800 0.074 0.000 1.140 707 D HN -0.077 nan 8.370 nan 0.000 0.516 708 P HA -0.045 nan 4.420 nan 0.000 0.219 708 P C 1.057 178.360 177.300 0.006 0.000 1.146 708 P CA 0.783 63.879 63.100 -0.007 0.000 0.808 708 P CB 0.335 32.029 31.700 -0.009 0.000 0.779 709 A N -0.808 122.026 122.820 0.024 0.000 2.066 709 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 709 A C 1.864 179.482 177.584 0.055 0.000 1.157 709 A CA 1.256 53.313 52.037 0.034 0.000 0.670 709 A CB -0.646 18.376 19.000 0.037 0.000 0.804 709 A HN 0.150 nan 8.150 nan 0.000 0.453 710 N N -0.591 118.154 118.700 0.074 0.000 2.159 710 N HA 0.101 4.841 4.740 -0.000 0.000 0.217 710 N C -0.251 175.354 175.510 0.159 0.000 1.223 710 N CA 0.096 53.229 53.050 0.138 0.000 0.896 710 N CB 0.699 39.292 38.487 0.177 0.000 1.064 710 N HN 0.731 nan 8.380 nan 0.000 0.518 711 R N -0.442 120.067 120.500 0.016 0.000 2.707 711 R HA 0.325 4.665 4.340 -0.000 0.000 0.272 711 R C -1.492 174.728 176.300 -0.134 0.000 1.011 711 R CA -0.742 55.280 56.100 -0.130 0.000 0.893 711 R CB 0.854 30.855 30.300 -0.499 0.000 1.233 711 R HN -0.301 nan 8.270 nan 0.000 0.464 712 D N 1.083 121.388 120.400 -0.158 0.000 2.487 712 D HA 0.012 4.652 4.640 -0.000 0.000 0.243 712 D C 0.470 176.699 176.300 -0.118 0.000 1.154 712 D CA 0.142 54.077 54.000 -0.108 0.000 0.876 712 D CB 1.001 41.740 40.800 -0.102 0.000 1.161 712 D HN 0.512 nan 8.370 nan 0.000 0.478 713 R N 2.448 122.902 120.500 -0.077 0.000 2.285 713 R HA 0.031 4.371 4.340 -0.000 0.000 0.213 713 R C 1.281 177.539 176.300 -0.070 0.000 1.068 713 R CA 0.870 56.928 56.100 -0.070 0.000 1.004 713 R CB 0.088 30.361 30.300 -0.046 0.000 0.873 713 R HN 0.348 nan 8.270 nan 0.000 0.467 714 R N -0.095 120.362 120.500 -0.070 0.000 2.427 714 R HA 0.137 4.476 4.340 -0.000 0.000 0.262 714 R C -0.257 175.994 176.300 -0.081 0.000 0.943 714 R CA -0.075 55.987 56.100 -0.063 0.000 1.081 714 R CB 0.635 30.907 30.300 -0.046 0.000 1.166 714 R HN -0.011 nan 8.270 nan 0.000 0.534 715 T N 4.434 118.919 114.554 -0.116 0.000 2.822 715 T HA 0.027 4.377 4.350 -0.000 0.000 0.288 715 T C -2.022 172.607 174.700 -0.119 0.000 0.991 715 T CA -0.498 61.513 62.100 -0.148 0.000 1.176 715 T CB 0.477 69.211 68.868 -0.224 0.000 0.951 715 T HN 0.102 nan 8.240 nan 0.000 0.526 716 P HA 0.386 nan 4.420 nan 0.000 0.275 716 P C -0.556 176.675 177.300 -0.114 0.000 1.228 716 P CA -0.409 62.632 63.100 -0.098 0.000 0.786 716 P CB 0.713 32.357 31.700 -0.093 0.000 0.927 717 I N 1.629 122.152 120.570 -0.078 0.000 2.378 717 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 717 I C 0.089 176.184 176.117 -0.035 0.000 0.992 717 I CA -0.219 61.049 61.300 -0.054 0.000 1.154 717 I CB 1.691 39.682 38.000 -0.016 0.000 1.315 717 I HN 0.155 nan 8.210 nan 0.000 0.448 718 T N 5.589 120.126 114.554 -0.028 0.000 2.809 718 T HA 0.372 4.722 4.350 -0.000 0.000 0.284 718 T C -0.167 174.633 174.700 0.168 0.000 0.992 718 T CA -0.432 61.700 62.100 0.052 0.000 0.957 718 T CB 1.627 70.513 68.868 0.030 0.000 0.942 718 T HN 0.129 nan 8.240 nan 0.000 0.439 719 V N 4.395 124.378 119.914 0.114 0.000 2.498 719 V HA 0.448 4.568 4.120 -0.000 0.000 0.279 719 V C 0.019 176.158 176.094 0.075 0.000 1.048 719 V CA -0.408 61.948 62.300 0.095 0.000 0.967 719 V CB 1.341 33.180 31.823 0.026 0.000 0.988 719 V HN 0.661 nan 8.190 nan 0.000 0.473 720 V N 5.447 125.381 119.914 0.035 0.000 2.638 720 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 720 V C -0.062 175.880 176.094 -0.252 0.000 1.052 720 V CA -1.088 61.168 62.300 -0.073 0.000 0.885 720 V CB 2.067 33.808 31.823 -0.136 0.000 0.999 720 V HN 0.774 nan 8.190 nan 0.000 0.424 721 K N 2.552 122.812 120.400 -0.234 0.000 2.118 721 K HA 0.382 4.702 4.320 -0.000 0.000 0.267 721 K C -0.046 176.320 176.600 -0.389 0.000 0.991 721 K CA -0.596 55.480 56.287 -0.352 0.000 0.916 721 K CB 1.653 34.016 32.500 -0.229 0.000 1.041 721 K HN 0.768 nan 8.250 nan 0.000 0.455 722 Q N 0.373 119.705 119.800 -0.780 0.000 2.308 722 Q HA -0.072 4.268 4.340 -0.000 0.000 0.313 722 Q C 0.622 176.521 176.000 -0.168 0.000 1.075 722 Q CA 1.516 56.911 55.803 -0.681 0.000 0.995 722 Q CB 0.012 28.184 28.738 -0.943 0.000 1.107 722 Q HN 0.886 nan 8.270 nan 0.000 0.380 723 G N 3.582 112.379 108.800 -0.006 0.000 2.179 723 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 723 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 723 G C 0.003 174.690 174.900 -0.356 0.000 0.977 723 G CA 0.259 45.350 45.100 -0.014 0.000 0.641 723 G HN 0.644 nan 8.290 nan 0.000 0.533 724 F N 1.402 121.390 119.950 0.064 0.000 2.835 724 F HA 0.446 4.973 4.527 -0.000 0.000 0.342 724 F C 0.486 176.288 175.800 0.004 0.000 1.202 724 F CA -0.773 57.243 58.000 0.026 0.000 1.240 724 F CB 0.698 39.677 39.000 -0.035 0.000 1.005 724 F HN 0.012 nan 8.300 nan 0.000 0.507 725 E N 2.953 123.238 120.200 0.140 0.000 2.338 725 E HA 0.190 4.540 4.350 -0.000 0.000 0.272 725 E C -2.144 174.467 176.600 0.017 0.000 1.029 725 E CA -1.656 54.748 56.400 0.007 0.000 0.872 725 E CB 0.128 29.831 29.700 0.005 0.000 1.015 725 E HN 0.016 nan 8.360 nan 0.000 0.417 726 P HA 0.132 nan 4.420 nan 0.000 0.276 726 P C -2.255 175.067 177.300 0.036 0.000 1.244 726 P CA -1.710 61.427 63.100 0.063 0.000 0.801 726 P CB 0.760 32.538 31.700 0.131 0.000 1.006 727 P HA -0.182 nan 4.420 nan 0.000 0.217 727 P C 1.691 178.997 177.300 0.012 0.000 1.148 727 P CA 1.798 64.885 63.100 -0.022 0.000 0.828 727 P CB -0.281 31.408 31.700 -0.017 0.000 0.783 728 S N -1.932 113.828 115.700 0.100 0.000 2.442 728 S HA -0.171 4.299 4.470 -0.000 0.000 0.236 728 S C 1.815 176.563 174.600 0.246 0.000 1.007 728 S CA 0.664 58.979 58.200 0.191 0.000 0.965 728 S CB -1.561 61.830 63.200 0.318 0.000 0.773 728 S HN 0.135 nan 8.310 nan 0.000 0.504 729 F N 2.162 122.053 119.950 -0.098 0.000 2.179 729 F HA 0.163 4.690 4.527 -0.000 0.000 0.292 729 F C 2.135 177.937 175.800 0.004 0.000 1.089 729 F CA 0.789 58.623 58.000 -0.276 0.000 1.295 729 F CB -0.213 38.401 39.000 -0.642 0.000 1.041 729 F HN 0.040 nan 8.300 nan 0.000 0.487 730 V N 0.798 120.705 119.914 -0.013 0.000 2.490 730 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 730 V C 2.743 178.781 176.094 -0.094 0.000 1.061 730 V CA 1.758 63.868 62.300 -0.318 0.000 1.064 730 V CB -1.690 29.683 31.823 -0.750 0.000 0.670 730 V HN 0.584 nan 8.190 nan 0.000 0.461 731 G N -1.063 107.640 108.800 -0.161 0.000 2.485 731 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.221 731 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.221 731 G C 1.164 175.823 174.900 -0.401 0.000 1.115 731 G CA 0.436 45.370 45.100 -0.276 0.000 0.751 731 G HN 0.679 nan 8.290 nan 0.000 0.567 732 W N -0.604 120.648 121.300 -0.079 0.000 3.180 732 W HA 0.441 5.101 4.660 -0.000 0.000 0.254 732 W C -0.047 176.171 176.519 -0.502 0.000 1.318 732 W CA -1.078 56.090 57.345 -0.296 0.000 1.608 732 W CB 0.016 29.200 29.460 -0.460 0.000 1.124 732 W HN -0.103 nan 8.180 nan 0.000 0.694 733 F N 0.341 120.315 119.950 0.040 0.000 2.470 733 F HA 0.363 4.890 4.527 -0.000 0.000 0.329 733 F C 0.018 175.869 175.800 0.086 0.000 1.072 733 F CA -1.486 56.569 58.000 0.092 0.000 0.989 733 F CB 0.800 39.938 39.000 0.230 0.000 1.193 733 F HN -0.480 nan 8.300 nan 0.000 0.481 734 L N 3.001 124.355 121.223 0.219 0.000 2.302 734 L HA 0.662 5.002 4.340 -0.000 0.000 0.285 734 L C 0.092 177.041 176.870 0.132 0.000 1.090 734 L CA -0.061 54.852 54.840 0.122 0.000 0.866 734 L CB -0.439 41.654 42.059 0.057 0.000 1.244 734 L HN 0.732 nan 8.230 nan 0.000 0.435 735 G N 3.356 112.247 108.800 0.153 0.000 2.764 735 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 735 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 735 G C -1.354 173.687 174.900 0.235 0.000 1.258 735 G CA -0.148 45.038 45.100 0.143 0.000 0.846 735 G HN 0.839 nan 8.290 nan 0.000 0.596 736 W N 2.773 124.041 121.300 -0.054 0.000 3.274 736 W HA 0.525 5.184 4.660 -0.000 0.000 0.327 736 W C -1.704 174.735 176.519 -0.133 0.000 1.172 736 W CA -0.662 56.605 57.345 -0.130 0.000 1.217 736 W CB 2.348 31.766 29.460 -0.071 0.000 1.376 736 W HN 0.674 nan 8.180 nan 0.000 0.507 737 D N 3.020 123.134 120.400 -0.477 0.000 2.381 737 D HA 0.168 4.808 4.640 -0.000 0.000 0.235 737 D C 0.655 176.760 176.300 -0.324 0.000 1.068 737 D CA -0.038 53.793 54.000 -0.282 0.000 0.832 737 D CB 1.377 42.041 40.800 -0.228 0.000 1.101 737 D HN 0.224 nan 8.370 nan 0.000 0.515 738 D N 1.760 122.146 120.400 -0.024 0.000 2.219 738 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 738 D C 0.092 176.394 176.300 0.004 0.000 0.970 738 D CA 0.909 54.955 54.000 0.077 0.000 0.851 738 D CB 0.324 41.200 40.800 0.126 0.000 0.943 738 D HN 0.517 nan 8.370 nan 0.000 0.488 739 D N -0.483 119.891 120.400 -0.043 0.000 2.587 739 D HA -0.016 4.623 4.640 -0.000 0.000 0.233 739 D C 1.041 177.278 176.300 -0.105 0.000 1.213 739 D CA -0.290 53.689 54.000 -0.036 0.000 0.827 739 D CB -0.070 40.716 40.800 -0.024 0.000 1.006 739 D HN 0.273 nan 8.370 nan 0.000 0.490 740 Y N 0.209 120.255 120.300 -0.423 0.000 2.242 740 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 740 Y C 0.795 176.422 175.900 -0.455 0.000 1.137 740 Y CA 1.034 58.763 58.100 -0.619 0.000 1.181 740 Y CB 0.406 38.146 38.460 -1.200 0.000 0.989 740 Y HN -0.032 nan 8.280 nan 0.000 0.527 741 W N 0.000 121.299 121.300 -0.002 0.000 2.388 741 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 741 W CA 0.000 57.329 57.345 -0.026 0.000 1.226 741 W CB 0.000 29.500 29.460 0.067 0.000 1.126 741 W HN 0.000 nan 8.180 nan 0.000 0.535