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 2fh2_1_C DATA FIRST_RESID 414 DATA SEQUENCE DDGTGQKQIW RIEGSNKVPV DPATYGQFYG GDSYIILYNY XXXXXXGQII 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 0.000 176.415 176.300 0.192 0.000 2.045 414 D CA 0.000 54.104 54.000 0.173 0.000 0.868 414 D CB 0.000 40.943 40.800 0.239 0.000 0.688 415 D N 2.301 122.799 120.400 0.164 0.000 2.339 415 D HA 0.208 4.847 4.640 -0.001 0.000 0.217 415 D C 1.569 177.873 176.300 0.007 0.000 1.050 415 D CA 0.612 54.658 54.000 0.076 0.000 0.856 415 D CB 0.158 40.993 40.800 0.058 0.000 0.922 415 D HN 0.860 nan 8.370 nan 0.000 0.518 416 G N 0.506 109.322 108.800 0.025 0.000 2.162 416 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.260 416 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.260 416 G C 1.030 175.905 174.900 -0.042 0.000 0.976 416 G CA 0.974 45.918 45.100 -0.260 0.000 0.655 416 G HN 0.624 nan 8.290 nan 0.000 0.533 417 T N -1.327 113.304 114.554 0.128 0.000 3.107 417 T HA 0.512 4.861 4.350 -0.001 0.000 0.249 417 T C 1.545 176.356 174.700 0.185 0.000 1.096 417 T CA 0.992 63.163 62.100 0.118 0.000 1.012 417 T CB 0.655 69.563 68.868 0.067 0.000 0.977 417 T HN 1.323 nan 8.240 nan 0.000 0.527 418 G N 0.824 109.818 108.800 0.322 0.000 2.667 418 G HA2 0.323 4.283 3.960 -0.001 0.000 0.250 418 G HA3 0.323 4.283 3.960 -0.001 0.000 0.250 418 G C -0.363 174.585 174.900 0.079 0.000 1.212 418 G CA -0.707 44.437 45.100 0.074 0.000 0.874 418 G HN 0.578 nan 8.290 nan 0.000 0.561 419 Q N -0.480 119.294 119.800 -0.043 0.000 2.392 419 Q HA 0.391 4.730 4.340 -0.001 0.000 0.262 419 Q C 0.106 176.134 176.000 0.045 0.000 1.003 419 Q CA 0.207 56.020 55.803 0.015 0.000 0.888 419 Q CB 0.364 29.095 28.738 -0.012 0.000 1.260 419 Q HN 0.616 nan 8.270 nan 0.000 0.435 420 K N 1.744 122.216 120.400 0.120 0.000 2.562 420 K HA 0.366 4.686 4.320 -0.001 0.000 0.267 420 K C -1.590 175.041 176.600 0.052 0.000 0.938 420 K CA -0.871 55.492 56.287 0.127 0.000 0.840 420 K CB 1.528 34.153 32.500 0.208 0.000 1.390 420 K HN 0.509 nan 8.250 nan 0.000 0.428 421 Q N 2.361 122.109 119.800 -0.087 0.000 2.337 421 Q HA 0.550 4.889 4.340 -0.001 0.000 0.266 421 Q C -0.862 174.799 176.000 -0.565 0.000 1.023 421 Q CA -0.790 54.791 55.803 -0.371 0.000 0.829 421 Q CB 2.493 30.825 28.738 -0.676 0.000 1.306 421 Q HN 0.505 nan 8.270 nan 0.000 0.449 422 I N 1.509 121.706 120.570 -0.622 0.000 2.406 422 I HA 0.475 4.645 4.170 -0.001 0.000 0.290 422 I C -0.667 175.315 176.117 -0.225 0.000 0.999 422 I CA -0.750 60.344 61.300 -0.344 0.000 1.124 422 I CB 1.204 38.941 38.000 -0.437 0.000 1.289 422 I HN 0.397 nan 8.210 nan 0.000 0.441 423 W N 4.790 126.223 121.300 0.223 0.000 2.719 423 W HA 0.563 5.223 4.660 -0.001 0.000 0.352 423 W C -0.136 176.510 176.519 0.212 0.000 1.085 423 W CA -0.793 56.672 57.345 0.199 0.000 1.187 423 W CB 2.079 31.622 29.460 0.139 0.000 1.417 423 W HN 0.328 nan 8.180 nan 0.000 0.557 424 R N 1.607 122.287 120.500 0.300 0.000 2.562 424 R HA 0.428 4.768 4.340 -0.001 0.000 0.298 424 R C -0.946 175.347 176.300 -0.011 0.000 0.961 424 R CA -0.894 55.153 56.100 -0.088 0.000 0.881 424 R CB 1.401 31.577 30.300 -0.208 0.000 1.159 424 R HN 0.391 nan 8.270 nan 0.000 0.450 425 I N 3.723 124.251 120.570 -0.070 0.000 2.494 425 I HA 0.039 4.209 4.170 -0.001 0.000 0.289 425 I C -0.061 176.034 176.117 -0.035 0.000 1.106 425 I CA 0.850 62.139 61.300 -0.018 0.000 1.369 425 I CB 0.750 38.751 38.000 0.002 0.000 1.410 425 I HN 0.457 nan 8.210 nan 0.000 0.523 426 E N 5.303 125.497 120.200 -0.010 0.000 2.267 426 E HA 0.540 4.890 4.350 -0.001 0.000 0.248 426 E C 0.652 177.249 176.600 -0.006 0.000 0.899 426 E CA -0.215 56.178 56.400 -0.012 0.000 0.764 426 E CB 1.160 30.858 29.700 -0.003 0.000 1.227 426 E HN 0.814 nan 8.360 nan 0.000 0.421 427 G N 2.769 111.564 108.800 -0.009 0.000 2.536 427 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.280 427 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.280 427 G C 0.882 175.778 174.900 -0.006 0.000 1.152 427 G CA 0.370 45.466 45.100 -0.007 0.000 0.970 427 G HN 0.707 nan 8.290 nan 0.000 0.549 428 S N 0.680 116.376 115.700 -0.007 0.000 2.540 428 S HA 0.332 4.802 4.470 -0.001 0.000 0.218 428 S C 0.648 175.239 174.600 -0.016 0.000 0.977 428 S CA 0.659 58.852 58.200 -0.010 0.000 0.918 428 S CB 0.108 63.301 63.200 -0.010 0.000 0.806 428 S HN 0.662 nan 8.310 nan 0.000 0.496 429 N N 2.349 121.042 118.700 -0.012 0.000 2.483 429 N HA 0.371 5.111 4.740 -0.001 0.000 0.285 429 N C -0.960 174.543 175.510 -0.011 0.000 1.210 429 N CA -0.515 52.525 53.050 -0.017 0.000 0.931 429 N CB 1.586 40.071 38.487 -0.003 0.000 1.220 429 N HN 0.515 nan 8.380 nan 0.000 0.542 430 K N -0.799 119.582 120.400 -0.032 0.000 2.221 430 K HA 0.611 4.931 4.320 -0.001 0.000 0.258 430 K C -1.238 175.435 176.600 0.121 0.000 0.944 430 K CA -0.656 55.638 56.287 0.012 0.000 0.823 430 K CB 1.391 33.813 32.500 -0.130 0.000 1.113 430 K HN 0.087 nan 8.250 nan 0.000 0.431 431 V N 3.367 123.429 119.914 0.247 0.000 2.588 431 V HA 0.342 4.461 4.120 -0.001 0.000 0.304 431 V C -2.395 173.917 176.094 0.365 0.000 1.042 431 V CA -2.369 60.090 62.300 0.266 0.000 0.877 431 V CB 1.655 33.561 31.823 0.139 0.000 0.996 431 V HN 0.818 nan 8.190 nan 0.000 0.425 432 P HA 0.085 nan 4.420 nan 0.000 0.265 432 P C -0.426 176.952 177.300 0.129 0.000 1.193 432 P CA 0.174 63.368 63.100 0.158 0.000 0.765 432 P CB 0.454 32.215 31.700 0.102 0.000 0.823 433 V N 3.278 123.269 119.914 0.128 0.000 2.546 433 V HA 0.070 4.189 4.120 -0.001 0.000 0.284 433 V C 0.789 176.943 176.094 0.100 0.000 1.050 433 V CA -0.378 62.028 62.300 0.175 0.000 0.981 433 V CB 0.802 32.781 31.823 0.260 0.000 0.990 433 V HN 0.520 nan 8.190 nan 0.000 0.474 434 D N 6.478 126.896 120.400 0.030 0.000 2.502 434 D HA 0.012 4.651 4.640 -0.001 0.000 0.249 434 D C -1.501 174.640 176.300 -0.266 0.000 1.188 434 D CA -1.282 52.671 54.000 -0.079 0.000 0.890 434 D CB 1.431 42.202 40.800 -0.047 0.000 1.140 434 D HN 0.253 nan 8.370 nan 0.000 0.505 435 P HA -0.109 nan 4.420 nan 0.000 0.221 435 P C 0.723 177.590 177.300 -0.722 0.000 1.145 435 P CA 1.167 63.614 63.100 -1.088 0.000 0.795 435 P CB 0.179 31.469 31.700 -0.685 0.000 0.775 436 A N -0.740 121.863 122.820 -0.363 0.000 2.119 436 A HA -0.044 4.276 4.320 -0.001 0.000 0.216 436 A C 1.774 179.254 177.584 -0.174 0.000 1.152 436 A CA 1.680 53.586 52.037 -0.220 0.000 0.708 436 A CB -1.273 17.641 19.000 -0.143 0.000 0.805 436 A HN 0.319 nan 8.150 nan 0.000 0.460 437 T N -4.051 110.399 114.554 -0.173 0.000 3.214 437 T HA 0.296 4.646 4.350 -0.001 0.000 0.264 437 T C 0.090 174.696 174.700 -0.156 0.000 1.012 437 T CA -0.459 61.559 62.100 -0.137 0.000 0.901 437 T CB -0.764 68.056 68.868 -0.081 0.000 1.070 437 T HN 0.365 nan 8.240 nan 0.000 0.561 438 Y N 1.388 121.520 120.300 -0.279 0.000 2.632 438 Y HA 0.323 4.873 4.550 -0.000 0.000 0.329 438 Y C 1.831 177.405 175.900 -0.543 0.000 1.174 438 Y CA 0.412 58.303 58.100 -0.349 0.000 1.469 438 Y CB 0.477 38.880 38.460 -0.095 0.000 1.242 438 Y HN 0.524 nan 8.280 nan 0.000 0.540 439 G N 2.233 110.472 108.800 -0.935 0.000 2.339 439 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.209 439 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.209 439 G C -0.351 174.016 174.900 -0.889 0.000 1.015 439 G CA -0.306 44.017 45.100 -1.294 0.000 0.635 439 G HN 0.564 nan 8.290 nan 0.000 0.499 440 Q N 0.345 119.634 119.800 -0.851 0.000 2.256 440 Q HA 0.779 5.119 4.340 -0.001 0.000 0.257 440 Q C -1.288 174.110 176.000 -1.003 0.000 0.936 440 Q CA -0.560 54.781 55.803 -0.769 0.000 0.903 440 Q CB 1.859 30.236 28.738 -0.602 0.000 1.263 440 Q HN 0.352 nan 8.270 nan 0.000 0.440 441 F N 0.545 120.061 119.950 -0.723 0.000 2.613 441 F HA 0.394 4.921 4.527 -0.001 0.000 0.310 441 F C -1.022 174.623 175.800 -0.258 0.000 1.085 441 F CA -1.086 56.542 58.000 -0.620 0.000 0.945 441 F CB 1.583 39.917 39.000 -1.110 0.000 1.298 441 F HN 0.415 nan 8.300 nan 0.000 0.455 442 Y N 0.570 121.161 120.300 0.486 0.000 2.327 442 Y HA 0.369 4.918 4.550 -0.001 0.000 0.336 442 Y C 1.291 177.512 175.900 0.536 0.000 1.035 442 Y CA -0.128 58.270 58.100 0.495 0.000 1.165 442 Y CB 1.493 40.221 38.460 0.445 0.000 1.181 442 Y HN 0.816 nan 8.280 nan 0.000 0.494 443 G N 1.950 111.061 108.800 0.517 0.000 2.470 443 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.220 443 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.220 443 G C 1.593 176.683 174.900 0.316 0.000 1.121 443 G CA 0.764 46.110 45.100 0.411 0.000 0.766 443 G HN 0.897 nan 8.290 nan 0.000 0.553 444 G N -0.777 108.222 108.800 0.331 0.000 2.985 444 G HA2 0.265 4.225 3.960 -0.001 0.000 0.209 444 G HA3 0.265 4.225 3.960 -0.001 0.000 0.209 444 G C -0.094 174.928 174.900 0.204 0.000 1.165 444 G CA -0.046 45.182 45.100 0.213 0.000 0.776 444 G HN 0.260 nan 8.290 nan 0.000 0.541 445 D N -0.829 119.769 120.400 0.331 0.000 2.497 445 D HA 0.631 5.271 4.640 -0.001 0.000 0.243 445 D C -0.555 175.936 176.300 0.319 0.000 1.039 445 D CA -0.270 53.885 54.000 0.258 0.000 1.052 445 D CB 1.863 42.799 40.800 0.225 0.000 1.344 445 D HN -0.111 nan 8.370 nan 0.000 0.553 446 S N -0.484 115.313 115.700 0.162 0.000 2.607 446 S HA 0.717 5.187 4.470 -0.001 0.000 0.303 446 S C -1.283 173.427 174.600 0.184 0.000 1.086 446 S CA -0.487 57.869 58.200 0.259 0.000 0.995 446 S CB 1.016 64.296 63.200 0.135 0.000 1.084 446 S HN 0.301 nan 8.310 nan 0.000 0.507 447 Y N 0.183 120.726 120.300 0.406 0.000 2.544 447 Y HA 0.543 5.092 4.550 -0.001 0.000 0.342 447 Y C -0.627 175.507 175.900 0.390 0.000 1.062 447 Y CA -0.718 57.641 58.100 0.432 0.000 1.023 447 Y CB 1.232 40.022 38.460 0.551 0.000 1.308 447 Y HN 0.449 nan 8.280 nan 0.000 0.457 448 I N 4.222 125.127 120.570 0.558 0.000 2.474 448 I HA 0.505 4.675 4.170 -0.001 0.000 0.294 448 I C -0.968 175.489 176.117 0.566 0.000 1.005 448 I CA -0.654 60.947 61.300 0.501 0.000 1.113 448 I CB 1.689 39.931 38.000 0.403 0.000 1.289 448 I HN 0.399 nan 8.210 nan 0.000 0.436 449 I N 6.686 127.543 120.570 0.477 0.000 2.418 449 I HA 0.321 4.490 4.170 -0.001 0.000 0.287 449 I C -0.974 175.389 176.117 0.409 0.000 1.008 449 I CA -0.689 60.845 61.300 0.390 0.000 1.104 449 I CB 2.085 40.288 38.000 0.339 0.000 1.264 449 I HN 0.317 nan 8.210 nan 0.000 0.438 450 L N 8.069 129.523 121.223 0.386 0.000 2.280 450 L HA 0.477 4.817 4.340 -0.001 0.000 0.287 450 L C -1.378 175.674 176.870 0.303 0.000 1.023 450 L CA -0.210 54.844 54.840 0.358 0.000 0.819 450 L CB 0.841 43.170 42.059 0.450 0.000 1.212 450 L HN 0.464 nan 8.230 nan 0.000 0.420 451 Y N 4.269 124.674 120.300 0.176 0.000 2.393 451 Y HA 0.537 5.087 4.550 -0.001 0.000 0.341 451 Y C -0.874 175.136 175.900 0.183 0.000 0.988 451 Y CA -0.906 57.294 58.100 0.167 0.000 1.078 451 Y CB 1.493 40.085 38.460 0.220 0.000 1.203 451 Y HN 0.717 nan 8.280 nan 0.000 0.453 452 N N 5.921 124.317 118.700 -0.507 0.000 2.501 452 N HA 0.247 4.986 4.740 -0.001 0.000 0.245 452 N C -1.467 173.742 175.510 -0.502 0.000 0.974 452 N CA -0.568 52.272 53.050 -0.351 0.000 0.941 452 N CB 0.719 39.083 38.487 -0.204 0.000 1.122 452 N HN 0.600 nan 8.380 nan 0.000 0.507 461 Q N -0.860 118.957 119.800 0.028 0.000 2.456 461 Q HA 0.718 5.058 4.340 -0.001 0.000 0.283 461 Q C -1.360 174.782 176.000 0.236 0.000 1.084 461 Q CA -0.868 55.029 55.803 0.157 0.000 0.801 461 Q CB 3.473 32.255 28.738 0.072 0.000 1.434 461 Q HN 0.651 nan 8.270 nan 0.000 0.419 462 I N 1.235 121.929 120.570 0.208 0.000 2.569 462 I HA 0.477 4.646 4.170 -0.001 0.000 0.290 462 I C -1.696 174.423 176.117 0.003 0.000 1.088 462 I CA -0.803 60.517 61.300 0.033 0.000 1.047 462 I CB 1.434 39.368 38.000 -0.109 0.000 1.237 462 I HN 0.591 nan 8.210 nan 0.000 0.421 463 I N 7.941 128.475 120.570 -0.061 0.000 2.328 463 I HA 0.274 4.444 4.170 -0.001 0.000 0.287 463 I C -1.198 174.883 176.117 -0.059 0.000 1.012 463 I CA -0.507 60.810 61.300 0.029 0.000 1.195 463 I CB 0.755 38.798 38.000 0.071 0.000 1.350 463 I HN 0.436 nan 8.210 nan 0.000 0.464 464 Y N 4.946 125.349 120.300 0.171 0.000 2.327 464 Y HA 0.249 4.799 4.550 -0.001 0.000 0.336 464 Y C 0.685 176.705 175.900 0.199 0.000 1.035 464 Y CA -0.404 57.792 58.100 0.160 0.000 1.165 464 Y CB 0.635 39.184 38.460 0.149 0.000 1.181 464 Y HN 0.473 nan 8.280 nan 0.000 0.494 465 N N 3.549 122.441 118.700 0.321 0.000 2.439 465 N HA 0.029 4.769 4.740 -0.001 0.000 0.249 465 N C -1.478 174.217 175.510 0.308 0.000 1.003 465 N CA -0.328 52.891 53.050 0.282 0.000 0.942 465 N CB 0.713 39.300 38.487 0.168 0.000 1.115 465 N HN 0.702 nan 8.380 nan 0.000 0.505 466 W N 3.461 124.857 121.300 0.160 0.000 2.361 466 W HA 0.214 4.874 4.660 -0.001 0.000 0.314 466 W C -0.330 176.262 176.519 0.122 0.000 1.041 466 W CA -0.644 56.746 57.345 0.076 0.000 1.241 466 W CB 0.765 30.195 29.460 -0.051 0.000 1.279 466 W HN 0.319 nan 8.180 nan 0.000 0.436 467 Q N 5.354 124.844 119.800 -0.516 0.000 2.394 467 Q HA 0.403 4.742 4.340 -0.001 0.000 0.259 467 Q C 0.468 175.957 176.000 -0.851 0.000 1.021 467 Q CA -0.505 55.044 55.803 -0.423 0.000 0.805 467 Q CB 0.959 29.553 28.738 -0.240 0.000 1.226 467 Q HN 0.722 nan 8.270 nan 0.000 0.476 468 G N 1.747 110.130 108.800 -0.695 0.000 2.554 468 G HA2 0.211 4.171 3.960 -0.001 0.000 0.238 468 G HA3 0.211 4.171 3.960 -0.001 0.000 0.238 468 G C 0.730 175.482 174.900 -0.247 0.000 1.259 468 G CA 0.256 45.045 45.100 -0.518 0.000 0.843 468 G HN 0.810 nan 8.290 nan 0.000 0.582 469 A N 0.724 123.446 122.820 -0.162 0.000 2.209 469 A HA 0.078 4.397 4.320 -0.001 0.000 0.212 469 A C 1.820 179.386 177.584 -0.031 0.000 1.158 469 A CA 1.110 53.090 52.037 -0.096 0.000 0.742 469 A CB 0.033 18.992 19.000 -0.068 0.000 0.790 469 A HN 0.544 nan 8.150 nan 0.000 0.472 470 Q N -0.587 119.216 119.800 0.005 0.000 2.155 470 Q HA 0.257 4.596 4.340 -0.001 0.000 0.220 470 Q C 0.224 176.243 176.000 0.031 0.000 0.819 470 Q CA 0.007 55.825 55.803 0.025 0.000 1.032 470 Q CB 0.731 29.502 28.738 0.054 0.000 1.151 470 Q HN 0.337 nan 8.270 nan 0.000 0.487 471 S N 1.244 116.954 115.700 0.017 0.000 2.523 471 S HA 0.248 4.718 4.470 -0.001 0.000 0.275 471 S C 0.264 174.867 174.600 0.005 0.000 1.281 471 S CA -0.499 57.717 58.200 0.026 0.000 1.050 471 S CB 0.338 63.553 63.200 0.025 0.000 0.937 471 S HN 0.434 nan 8.310 nan 0.000 0.492 472 T N 2.967 117.527 114.554 0.009 0.000 2.900 472 T HA 0.151 4.501 4.350 -0.001 0.000 0.307 472 T C 1.075 175.773 174.700 -0.003 0.000 1.065 472 T CA -0.365 61.734 62.100 -0.000 0.000 1.105 472 T CB 0.606 69.475 68.868 0.000 0.000 0.979 472 T HN 0.616 nan 8.240 nan 0.000 0.544 473 Q N 0.826 120.621 119.800 -0.007 0.000 2.226 473 Q HA -0.143 4.197 4.340 -0.001 0.000 0.204 473 Q C 1.891 177.889 176.000 -0.003 0.000 0.975 473 Q CA 2.152 57.951 55.803 -0.007 0.000 0.866 473 Q CB -0.400 28.333 28.738 -0.008 0.000 0.915 473 Q HN 0.915 nan 8.270 nan 0.000 0.440 474 D N -1.195 119.203 120.400 -0.003 0.000 2.249 474 D HA -0.150 4.490 4.640 -0.001 0.000 0.205 474 D C 1.125 177.425 176.300 0.001 0.000 0.962 474 D CA 0.724 54.722 54.000 -0.002 0.000 0.860 474 D CB -0.153 40.645 40.800 -0.003 0.000 0.955 474 D HN 0.399 nan 8.370 nan 0.000 0.505 475 E N 0.377 120.579 120.200 0.003 0.000 2.153 475 E HA -0.091 4.259 4.350 -0.001 0.000 0.194 475 E C 2.348 178.956 176.600 0.014 0.000 0.988 475 E CA 0.613 57.018 56.400 0.009 0.000 0.811 475 E CB 0.258 29.966 29.700 0.014 0.000 0.746 475 E HN 0.144 nan 8.360 nan 0.000 0.466 476 V N 0.913 120.833 119.914 0.009 0.000 2.453 476 V HA -0.207 3.913 4.120 -0.001 0.000 0.247 476 V C 2.203 178.303 176.094 0.010 0.000 1.048 476 V CA 1.694 64.000 62.300 0.010 0.000 1.049 476 V CB -0.430 31.393 31.823 -0.001 0.000 0.672 476 V HN 0.302 nan 8.190 nan 0.000 0.457 477 A N -0.131 122.693 122.820 0.005 0.000 1.968 477 A HA 0.041 4.361 4.320 -0.001 0.000 0.217 477 A C 2.366 179.952 177.584 0.003 0.000 1.169 477 A CA 1.667 53.706 52.037 0.003 0.000 0.638 477 A CB -0.514 18.486 19.000 0.000 0.000 0.812 477 A HN 0.525 nan 8.150 nan 0.000 0.446 478 A N 0.114 122.936 122.820 0.004 0.000 1.929 478 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 478 A C 2.490 180.076 177.584 0.004 0.000 1.176 478 A CA 2.032 54.070 52.037 0.001 0.000 0.628 478 A CB -0.800 18.199 19.000 -0.001 0.000 0.816 478 A HN 0.923 nan 8.150 nan 0.000 0.444 479 S N 0.005 115.715 115.700 0.017 0.000 2.428 479 S HA 0.138 4.608 4.470 -0.001 0.000 0.230 479 S C 2.021 176.637 174.600 0.026 0.000 1.014 479 S CA 1.173 59.391 58.200 0.031 0.000 0.957 479 S CB -0.416 62.823 63.200 0.064 0.000 0.784 479 S HN 0.800 nan 8.310 nan 0.000 0.499 480 A N 1.558 124.389 122.820 0.019 0.000 1.969 480 A HA 0.168 4.488 4.320 -0.001 0.000 0.218 480 A C 2.164 179.750 177.584 0.004 0.000 1.169 480 A CA 1.214 53.260 52.037 0.014 0.000 0.635 480 A CB -0.685 18.321 19.000 0.011 0.000 0.810 480 A HN 0.602 nan 8.150 nan 0.000 0.445 481 I N -0.688 119.880 120.570 -0.003 0.000 2.286 481 I HA -0.203 3.967 4.170 -0.001 0.000 0.245 481 I C 2.247 178.349 176.117 -0.025 0.000 1.104 481 I CA 0.978 62.271 61.300 -0.012 0.000 1.397 481 I CB -0.139 37.853 38.000 -0.013 0.000 1.072 481 I HN 0.272 nan 8.210 nan 0.000 0.417 482 L N -0.325 120.880 121.223 -0.030 0.000 2.141 482 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 482 L C 2.467 179.298 176.870 -0.065 0.000 1.094 482 L CA 1.214 56.017 54.840 -0.062 0.000 0.763 482 L CB -0.648 41.369 42.059 -0.069 0.000 0.908 482 L HN 0.206 nan 8.230 nan 0.000 0.437 483 T N -0.395 114.145 114.554 -0.024 0.000 2.812 483 T HA -0.088 4.261 4.350 -0.001 0.000 0.264 483 T C 2.030 176.721 174.700 -0.014 0.000 1.042 483 T CA 1.191 63.287 62.100 -0.006 0.000 1.140 483 T CB -0.128 68.758 68.868 0.029 0.000 0.870 483 T HN 0.416 nan 8.240 nan 0.000 0.445 484 A N 1.278 124.090 122.820 -0.013 0.000 1.933 484 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 484 A C 2.258 179.827 177.584 -0.025 0.000 1.175 484 A CA 1.533 53.561 52.037 -0.014 0.000 0.628 484 A CB -0.629 18.365 19.000 -0.010 0.000 0.814 484 A HN 0.522 nan 8.150 nan 0.000 0.444 485 Q N -1.257 118.519 119.800 -0.039 0.000 2.050 485 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 485 Q C 2.115 178.079 176.000 -0.061 0.000 0.980 485 Q CA 1.564 57.336 55.803 -0.052 0.000 0.840 485 Q CB -0.302 28.395 28.738 -0.068 0.000 0.898 485 Q HN 0.585 nan 8.270 nan 0.000 0.424 486 L N 1.023 122.198 121.223 -0.081 0.000 2.056 486 L HA -0.183 4.157 4.340 -0.001 0.000 0.207 486 L C 1.770 178.620 176.870 -0.033 0.000 1.078 486 L CA 2.174 56.962 54.840 -0.087 0.000 0.749 486 L CB -0.555 41.427 42.059 -0.128 0.000 0.901 486 L HN 0.177 nan 8.230 nan 0.000 0.433 487 D N -0.815 119.574 120.400 -0.018 0.000 2.104 487 D HA -0.287 4.353 4.640 -0.001 0.000 0.194 487 D C 2.135 178.432 176.300 -0.004 0.000 0.994 487 D CA 1.691 55.690 54.000 -0.002 0.000 0.830 487 D CB -0.039 40.761 40.800 0.001 0.000 0.959 487 D HN 0.543 nan 8.370 nan 0.000 0.452 488 E N -0.183 120.010 120.200 -0.011 0.000 2.106 488 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 488 E C 1.965 178.560 176.600 -0.009 0.000 0.984 488 E CA 0.807 57.202 56.400 -0.009 0.000 0.806 488 E CB -0.099 29.594 29.700 -0.012 0.000 0.750 488 E HN 0.428 nan 8.360 nan 0.000 0.458 489 E N -0.104 120.088 120.200 -0.014 0.000 2.153 489 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 489 E C 1.452 178.052 176.600 0.000 0.000 0.988 489 E CA 0.692 57.086 56.400 -0.011 0.000 0.811 489 E CB 0.183 29.870 29.700 -0.022 0.000 0.746 489 E HN 0.201 nan 8.360 nan 0.000 0.466 490 L N -0.694 120.531 121.223 0.004 0.000 2.529 490 L HA 0.259 4.599 4.340 -0.001 0.000 0.223 490 L C 1.576 178.451 176.870 0.007 0.000 1.113 490 L CA 1.315 56.162 54.840 0.013 0.000 0.861 490 L CB 0.518 42.592 42.059 0.025 0.000 1.012 490 L HN 0.377 nan 8.230 nan 0.000 0.461 491 G N -1.943 106.859 108.800 0.003 0.000 2.175 491 G HA2 0.022 3.981 3.960 -0.001 0.000 0.182 491 G HA3 0.022 3.981 3.960 -0.001 0.000 0.182 491 G C 1.016 175.917 174.900 0.001 0.000 1.003 491 G CA 0.027 45.127 45.100 0.001 0.000 0.666 491 G HN 0.663 nan 8.290 nan 0.000 0.506 492 G N -0.991 107.810 108.800 0.003 0.000 2.268 492 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.240 492 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.240 492 G C 1.780 176.683 174.900 0.006 0.000 1.010 492 G CA 1.868 46.970 45.100 0.003 0.000 0.618 492 G HN 2.114 nan 8.290 nan 0.000 0.516 493 T N -0.860 113.698 114.554 0.006 0.000 2.951 493 T HA 0.238 4.588 4.350 -0.001 0.000 0.268 493 T C -0.764 173.947 174.700 0.019 0.000 1.073 493 T CA 0.962 63.067 62.100 0.008 0.000 1.134 493 T CB -0.796 68.072 68.868 -0.001 0.000 0.884 493 T HN 0.465 nan 8.240 nan 0.000 0.479 494 P HA 0.374 nan 4.420 nan 0.000 0.271 494 P C -0.503 176.815 177.300 0.029 0.000 1.216 494 P CA -0.462 62.662 63.100 0.040 0.000 0.776 494 P CB 0.739 32.465 31.700 0.042 0.000 0.881 495 V N 3.929 123.864 119.914 0.035 0.000 2.555 495 V HA 0.065 4.185 4.120 -0.001 0.000 0.286 495 V C 0.619 176.683 176.094 -0.049 0.000 1.044 495 V CA 0.120 62.416 62.300 -0.006 0.000 1.026 495 V CB 0.271 32.084 31.823 -0.017 0.000 0.981 495 V HN 0.520 nan 8.190 nan 0.000 0.480 496 Q N 2.221 121.994 119.800 -0.045 0.000 2.266 496 Q HA 0.643 4.983 4.340 -0.001 0.000 0.261 496 Q C -0.448 175.513 176.000 -0.065 0.000 0.985 496 Q CA -0.395 55.378 55.803 -0.049 0.000 0.873 496 Q CB 2.031 30.763 28.738 -0.010 0.000 1.306 496 Q HN 0.731 nan 8.270 nan 0.000 0.447 497 S N 1.739 117.402 115.700 -0.061 0.000 2.609 497 S HA 0.283 4.752 4.470 -0.001 0.000 0.250 497 S C -1.350 173.314 174.600 0.106 0.000 1.112 497 S CA -0.716 57.483 58.200 -0.001 0.000 1.102 497 S CB 0.620 63.782 63.200 -0.063 0.000 1.124 497 S HN 0.624 nan 8.310 nan 0.000 0.460 498 R N 3.338 123.887 120.500 0.082 0.000 2.390 498 R HA 0.708 5.047 4.340 -0.001 0.000 0.291 498 R C -1.259 175.092 176.300 0.084 0.000 1.070 498 R CA -0.136 56.017 56.100 0.088 0.000 1.014 498 R CB 0.778 31.105 30.300 0.046 0.000 1.007 498 R HN 0.454 nan 8.270 nan 0.000 0.466 499 V N 5.718 125.676 119.914 0.073 0.000 2.808 499 V HA 0.279 4.398 4.120 -0.001 0.000 0.308 499 V C -0.540 175.470 176.094 -0.140 0.000 1.099 499 V CA -0.849 61.465 62.300 0.024 0.000 0.920 499 V CB 2.035 33.934 31.823 0.126 0.000 1.014 499 V HN 0.697 nan 8.190 nan 0.000 0.425 500 V N 1.842 121.648 119.914 -0.179 0.000 2.716 500 V HA 0.602 4.722 4.120 -0.001 0.000 0.304 500 V C 0.173 176.036 176.094 -0.385 0.000 1.053 500 V CA -0.719 61.387 62.300 -0.323 0.000 0.984 500 V CB 1.507 33.212 31.823 -0.197 0.000 1.021 500 V HN 0.995 nan 8.190 nan 0.000 0.467 501 Q N 1.419 120.871 119.800 -0.580 0.000 2.304 501 Q HA 0.327 4.667 4.340 -0.001 0.000 0.301 501 Q C 1.267 177.217 176.000 -0.084 0.000 1.063 501 Q CA 1.448 57.065 55.803 -0.309 0.000 0.947 501 Q CB 0.183 28.747 28.738 -0.291 0.000 1.201 501 Q HN 1.821 nan 8.270 nan 0.000 0.389 502 G N 3.680 112.497 108.800 0.029 0.000 2.336 502 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.233 502 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.233 502 G C 0.244 175.141 174.900 -0.005 0.000 1.053 502 G CA 0.282 45.388 45.100 0.010 0.000 0.625 502 G HN 0.600 nan 8.290 nan 0.000 0.511 503 K N 1.685 122.074 120.400 -0.019 0.000 2.811 503 K HA 0.358 4.678 4.320 -0.001 0.000 0.217 503 K C -0.008 176.591 176.600 -0.002 0.000 1.115 503 K CA -0.103 56.172 56.287 -0.020 0.000 1.179 503 K CB 0.614 33.095 32.500 -0.033 0.000 0.994 503 K HN 0.542 nan 8.250 nan 0.000 0.464 504 E N 2.307 122.514 120.200 0.011 0.000 2.257 504 E HA 0.117 4.466 4.350 -0.001 0.000 0.278 504 E C -2.270 174.311 176.600 -0.033 0.000 1.049 504 E CA -1.733 54.665 56.400 -0.004 0.000 0.876 504 E CB 0.149 29.840 29.700 -0.014 0.000 1.035 504 E HN 0.041 nan 8.360 nan 0.000 0.419 505 P HA -0.098 nan 4.420 nan 0.000 0.267 505 P C 0.216 177.487 177.300 -0.048 0.000 1.201 505 P CA 0.048 63.143 63.100 -0.008 0.000 0.775 505 P CB 0.728 32.464 31.700 0.060 0.000 0.854 506 A N 1.500 124.301 122.820 -0.032 0.000 2.024 506 A HA -0.267 4.053 4.320 -0.001 0.000 0.220 506 A C 2.083 179.616 177.584 -0.086 0.000 1.164 506 A CA 2.020 54.023 52.037 -0.056 0.000 0.643 506 A CB -1.521 17.458 19.000 -0.035 0.000 0.806 506 A HN 0.742 nan 8.150 nan 0.000 0.451 507 H N -0.729 118.263 119.070 -0.130 0.000 2.321 507 H HA -0.085 4.471 4.556 -0.001 0.000 0.300 507 H C 1.777 176.920 175.328 -0.308 0.000 1.087 507 H CA 1.771 57.716 56.048 -0.173 0.000 1.319 507 H CB -0.202 29.502 29.762 -0.097 0.000 1.379 507 H HN 0.314 nan 8.280 nan 0.000 0.501 508 L N -0.122 120.866 121.223 -0.391 0.000 2.083 508 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 508 L C 1.774 178.279 176.870 -0.609 0.000 1.083 508 L CA 1.670 56.091 54.840 -0.699 0.000 0.752 508 L CB -0.648 40.917 42.059 -0.823 0.000 0.899 508 L HN 0.388 nan 8.230 nan 0.000 0.433 509 M N -0.868 118.509 119.600 -0.371 0.000 2.319 509 M HA -0.039 4.440 4.480 -0.001 0.000 0.265 509 M C 2.260 178.381 176.300 -0.297 0.000 1.068 509 M CA 1.371 56.533 55.300 -0.230 0.000 1.118 509 M CB -1.369 31.160 32.600 -0.119 0.000 1.395 509 M HN 0.613 nan 8.290 nan 0.000 0.435 510 S N 0.116 115.577 115.700 -0.398 0.000 2.561 510 S HA -0.007 4.463 4.470 -0.001 0.000 0.225 510 S C 1.624 175.913 174.600 -0.518 0.000 0.977 510 S CA 0.173 58.152 58.200 -0.368 0.000 0.926 510 S CB -0.367 62.649 63.200 -0.306 0.000 0.769 510 S HN 0.270 nan 8.310 nan 0.000 0.533 511 L N 0.606 121.311 121.223 -0.863 0.000 2.456 511 L HA 0.265 4.605 4.340 -0.001 0.000 0.224 511 L C 0.747 177.125 176.870 -0.821 0.000 1.148 511 L CA 1.139 55.384 54.840 -0.992 0.000 0.825 511 L CB -1.068 40.211 42.059 -1.299 0.000 0.937 511 L HN 0.458 nan 8.230 nan 0.000 0.450 512 F N -1.148 118.717 119.950 -0.142 0.000 2.772 512 F HA 0.431 4.958 4.527 -0.001 0.000 0.302 512 F C 1.558 177.316 175.800 -0.070 0.000 1.136 512 F CA -0.159 57.788 58.000 -0.088 0.000 1.322 512 F CB -0.186 38.755 39.000 -0.099 0.000 0.967 512 F HN 0.034 nan 8.300 nan 0.000 0.513 513 G N 0.859 109.665 108.800 0.011 0.000 2.338 513 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.296 513 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.296 513 G C 1.188 176.091 174.900 0.005 0.000 1.040 513 G CA 0.309 45.412 45.100 0.005 0.000 1.004 513 G HN 1.171 nan 8.290 nan 0.000 0.509 514 G N -1.367 107.430 108.800 -0.006 0.000 2.267 514 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.257 514 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.257 514 G C 0.661 175.562 174.900 0.001 0.000 0.998 514 G CA 1.299 46.393 45.100 -0.009 0.000 0.620 514 G HN 1.137 nan 8.290 nan 0.000 0.529 515 K N 2.131 122.545 120.400 0.023 0.000 2.319 515 K HA 0.457 4.776 4.320 -0.001 0.000 0.265 515 K C -1.717 174.881 176.600 -0.003 0.000 1.000 515 K CA -0.785 55.500 56.287 -0.002 0.000 0.943 515 K CB 0.645 33.138 32.500 -0.012 0.000 0.950 515 K HN 0.240 nan 8.250 nan 0.000 0.485 516 P HA 0.053 nan 4.420 nan 0.000 0.276 516 P C -0.864 176.343 177.300 -0.155 0.000 1.244 516 P CA -0.445 62.607 63.100 -0.081 0.000 0.801 516 P CB 0.696 32.335 31.700 -0.102 0.000 1.006 517 M N 2.566 122.076 119.600 -0.149 0.000 2.194 517 M HA 0.245 4.724 4.480 -0.001 0.000 0.347 517 M C -0.625 175.526 176.300 -0.249 0.000 1.439 517 M CA -0.057 55.091 55.300 -0.254 0.000 1.131 517 M CB -0.425 32.052 32.600 -0.205 0.000 1.733 517 M HN 0.200 nan 8.290 nan 0.000 0.467 518 I N 6.469 126.836 120.570 -0.338 0.000 2.321 518 I HA 0.309 4.478 4.170 -0.001 0.000 0.291 518 I C -0.549 175.306 176.117 -0.437 0.000 0.998 518 I CA -0.669 60.401 61.300 -0.384 0.000 1.227 518 I CB 1.208 38.895 38.000 -0.521 0.000 1.368 518 I HN 0.525 nan 8.210 nan 0.000 0.466 519 I N 7.300 127.721 120.570 -0.248 0.000 2.359 519 I HA 0.285 4.455 4.170 -0.001 0.000 0.284 519 I C -0.125 175.968 176.117 -0.039 0.000 1.018 519 I CA -0.643 60.575 61.300 -0.136 0.000 1.173 519 I CB 0.049 38.083 38.000 0.057 0.000 1.326 519 I HN 0.444 nan 8.210 nan 0.000 0.462 520 Y N 4.387 124.711 120.300 0.041 0.000 2.326 520 Y HA 0.204 4.754 4.550 -0.001 0.000 0.333 520 Y C 1.213 177.190 175.900 0.128 0.000 1.240 520 Y CA -0.482 57.650 58.100 0.055 0.000 1.365 520 Y CB 1.130 39.467 38.460 -0.204 0.000 1.289 520 Y HN 0.389 nan 8.280 nan 0.000 0.548 521 K N 1.109 121.675 120.400 0.276 0.000 2.219 521 K HA 0.335 4.654 4.320 -0.001 0.000 0.258 521 K C 0.611 177.402 176.600 0.318 0.000 1.008 521 K CA 0.662 57.078 56.287 0.215 0.000 0.928 521 K CB 0.419 32.977 32.500 0.097 0.000 0.983 521 K HN 0.947 nan 8.250 nan 0.000 0.484 522 G N 0.033 108.979 108.800 0.242 0.000 2.512 522 G HA2 0.057 4.017 3.960 -0.001 0.000 0.240 522 G HA3 0.057 4.017 3.960 -0.001 0.000 0.240 522 G C 0.176 175.230 174.900 0.257 0.000 1.246 522 G CA -0.259 44.967 45.100 0.211 0.000 0.919 522 G HN 1.173 nan 8.290 nan 0.000 0.577 523 G N -3.060 105.779 108.800 0.066 0.000 2.278 523 G HA2 0.597 4.557 3.960 -0.001 0.000 0.265 523 G HA3 0.597 4.557 3.960 -0.001 0.000 0.265 523 G C -0.237 174.555 174.900 -0.179 0.000 1.329 523 G CA 0.985 46.020 45.100 -0.107 0.000 1.017 523 G HN 2.268 nan 8.290 nan 0.000 0.472 524 T N -0.726 113.758 114.554 -0.116 0.000 2.926 524 T HA 0.884 5.233 4.350 -0.001 0.000 0.289 524 T C -0.196 174.477 174.700 -0.045 0.000 1.054 524 T CA 0.836 62.877 62.100 -0.098 0.000 1.015 524 T CB 1.353 70.154 68.868 -0.112 0.000 1.167 524 T HN 2.194 nan 8.240 nan 0.000 0.526 525 S N 1.444 117.121 115.700 -0.039 0.000 2.567 525 S HA 0.456 4.925 4.470 -0.001 0.000 0.270 525 S C 0.652 175.239 174.600 -0.021 0.000 1.152 525 S CA -1.080 57.106 58.200 -0.023 0.000 0.835 525 S CB 1.514 64.705 63.200 -0.016 0.000 1.115 525 S HN 0.762 nan 8.310 nan 0.000 0.459 526 R N 1.290 121.781 120.500 -0.015 0.000 2.080 526 R HA -0.109 4.231 4.340 -0.001 0.000 0.236 526 R C 0.909 177.201 176.300 -0.013 0.000 1.137 526 R CA 2.051 58.144 56.100 -0.013 0.000 0.943 526 R CB -0.460 29.834 30.300 -0.009 0.000 0.846 526 R HN 0.912 nan 8.270 nan 0.000 0.431 527 E N -0.220 119.973 120.200 -0.012 0.000 2.422 527 E HA 0.197 4.546 4.350 -0.001 0.000 0.267 527 E C 0.591 177.183 176.600 -0.012 0.000 1.466 527 E CA 0.193 56.587 56.400 -0.011 0.000 1.767 527 E CB 0.651 30.346 29.700 -0.009 0.000 1.471 527 E HN 0.397 nan 8.360 nan 0.000 0.446 528 G N -0.352 108.439 108.800 -0.015 0.000 3.914 528 G HA2 0.271 4.230 3.960 -0.001 0.000 0.187 528 G HA3 0.271 4.230 3.960 -0.001 0.000 0.187 528 G C 0.750 175.636 174.900 -0.024 0.000 0.927 528 G CA -0.013 45.077 45.100 -0.018 0.000 0.893 528 G HN 0.951 nan 8.290 nan 0.000 0.354 529 G N 0.079 108.861 108.800 -0.030 0.000 2.593 529 G HA2 0.102 4.062 3.960 -0.001 0.000 0.237 529 G HA3 0.102 4.062 3.960 -0.001 0.000 0.237 529 G C -0.105 174.757 174.900 -0.063 0.000 1.312 529 G CA 0.571 45.647 45.100 -0.041 0.000 0.896 529 G HN 1.310 nan 8.290 nan 0.000 0.574 530 Q N 1.295 121.048 119.800 -0.078 0.000 2.262 530 Q HA 0.496 4.836 4.340 -0.001 0.000 0.272 530 Q C 1.222 177.165 176.000 -0.094 0.000 1.076 530 Q CA 0.874 56.602 55.803 -0.124 0.000 0.905 530 Q CB -0.041 28.627 28.738 -0.118 0.000 1.182 530 Q HN 1.169 nan 8.270 nan 0.000 0.390 531 T N 1.361 115.854 114.554 -0.102 0.000 2.932 531 T HA 0.528 4.877 4.350 -0.001 0.000 0.312 531 T C 0.197 174.881 174.700 -0.026 0.000 1.071 531 T CA -0.364 61.709 62.100 -0.045 0.000 1.128 531 T CB 0.947 69.807 68.868 -0.013 0.000 0.984 531 T HN 0.663 nan 8.240 nan 0.000 0.549 532 A N 3.725 126.542 122.820 -0.005 0.000 2.302 532 A HA 0.670 4.990 4.320 -0.001 0.000 0.285 532 A C -1.702 175.895 177.584 0.020 0.000 1.105 532 A CA -1.655 50.385 52.037 0.004 0.000 0.816 532 A CB -0.508 18.491 19.000 -0.001 0.000 1.067 532 A HN 0.865 nan 8.150 nan 0.000 0.489 533 P HA 0.378 nan 4.420 nan 0.000 0.271 533 P C -0.063 177.243 177.300 0.010 0.000 1.216 533 P CA 0.011 63.117 63.100 0.010 0.000 0.776 533 P CB 0.730 32.415 31.700 -0.025 0.000 0.881 534 A N 2.469 125.296 122.820 0.013 0.000 2.466 534 A HA 0.218 4.538 4.320 -0.001 0.000 0.238 534 A C 1.561 179.152 177.584 0.011 0.000 1.074 534 A CA 0.303 52.344 52.037 0.007 0.000 0.774 534 A CB -0.221 18.778 19.000 -0.002 0.000 1.015 534 A HN 0.615 nan 8.150 nan 0.000 0.498 535 S N 0.223 115.928 115.700 0.009 0.000 2.436 535 S HA 0.035 4.505 4.470 -0.001 0.000 0.228 535 S C 0.685 175.298 174.600 0.021 0.000 1.014 535 S CA 1.153 59.361 58.200 0.014 0.000 0.950 535 S CB -0.149 63.057 63.200 0.010 0.000 0.784 535 S HN 0.659 nan 8.310 nan 0.000 0.504 536 T N 2.933 117.494 114.554 0.013 0.000 2.786 536 T HA 0.543 4.893 4.350 -0.001 0.000 0.283 536 T C -0.691 174.008 174.700 -0.001 0.000 0.992 536 T CA -0.650 61.458 62.100 0.012 0.000 0.954 536 T CB 1.120 69.985 68.868 -0.005 0.000 0.934 536 T HN 0.273 nan 8.240 nan 0.000 0.440 537 R N 2.386 122.901 120.500 0.026 0.000 2.621 537 R HA 0.691 5.031 4.340 -0.001 0.000 0.292 537 R C -1.476 174.821 176.300 -0.004 0.000 0.969 537 R CA -1.048 55.043 56.100 -0.014 0.000 0.887 537 R CB 2.083 32.444 30.300 0.100 0.000 1.180 537 R HN 0.304 nan 8.270 nan 0.000 0.450 538 L N 2.667 123.797 121.223 -0.155 0.000 2.362 538 L HA 0.611 4.951 4.340 -0.001 0.000 0.271 538 L C -1.633 175.078 176.870 -0.266 0.000 1.002 538 L CA -0.485 54.326 54.840 -0.047 0.000 0.818 538 L CB 1.462 43.514 42.059 -0.011 0.000 1.298 538 L HN 0.518 nan 8.230 nan 0.000 0.420 539 F N 2.870 122.875 119.950 0.092 0.000 2.536 539 F HA 0.433 4.960 4.527 -0.001 0.000 0.322 539 F C -0.106 175.536 175.800 -0.263 0.000 1.144 539 F CA -0.446 57.538 58.000 -0.027 0.000 0.924 539 F CB 1.839 40.828 39.000 -0.017 0.000 1.181 539 F HN 0.435 nan 8.300 nan 0.000 0.438 540 Q N 3.267 122.879 119.800 -0.312 0.000 2.294 540 Q HA 0.541 4.881 4.340 -0.001 0.000 0.257 540 Q C -1.399 174.371 176.000 -0.382 0.000 0.955 540 Q CA -0.460 54.827 55.803 -0.860 0.000 0.936 540 Q CB 1.277 29.651 28.738 -0.607 0.000 1.188 540 Q HN 0.555 nan 8.270 nan 0.000 0.420 541 V N 5.717 125.409 119.914 -0.370 0.000 2.313 541 V HA 0.461 4.580 4.120 -0.001 0.000 0.278 541 V C -0.243 175.786 176.094 -0.109 0.000 1.017 541 V CA -0.623 61.583 62.300 -0.157 0.000 0.823 541 V CB 0.970 32.737 31.823 -0.093 0.000 1.010 541 V HN 0.722 nan 8.190 nan 0.000 0.443 542 R N 3.857 124.313 120.500 -0.073 0.000 2.599 542 R HA 0.850 5.189 4.340 -0.001 0.000 0.295 542 R C -0.738 175.549 176.300 -0.021 0.000 0.963 542 R CA -0.348 55.735 56.100 -0.029 0.000 0.883 542 R CB 1.965 32.257 30.300 -0.013 0.000 1.171 542 R HN 0.732 nan 8.270 nan 0.000 0.450 543 A N 3.241 126.056 122.820 -0.008 0.000 2.355 543 A HA 0.401 4.721 4.320 -0.001 0.000 0.324 543 A C -0.804 176.778 177.584 -0.003 0.000 1.117 543 A CA -1.017 51.013 52.037 -0.012 0.000 0.785 543 A CB 1.139 20.130 19.000 -0.016 0.000 1.254 543 A HN 0.959 nan 8.150 nan 0.000 0.453 544 N N 0.705 119.397 118.700 -0.014 0.000 2.366 544 N HA 0.182 4.921 4.740 -0.001 0.000 0.277 544 N C 0.850 176.347 175.510 -0.022 0.000 1.275 544 N CA 0.235 53.275 53.050 -0.017 0.000 0.964 544 N CB -0.129 38.340 38.487 -0.030 0.000 1.167 544 N HN 0.299 nan 8.380 nan 0.000 0.568 545 S N -0.874 114.807 115.700 -0.032 0.000 2.370 545 S HA -0.152 4.317 4.470 -0.001 0.000 0.226 545 S C 1.793 176.370 174.600 -0.039 0.000 1.033 545 S CA 1.401 59.578 58.200 -0.039 0.000 1.011 545 S CB -0.920 62.246 63.200 -0.057 0.000 0.852 545 S HN 0.772 nan 8.310 nan 0.000 0.457 546 A N 0.337 123.133 122.820 -0.040 0.000 2.172 546 A HA 0.369 4.689 4.320 -0.001 0.000 0.216 546 A C 1.858 179.421 177.584 -0.035 0.000 1.154 546 A CA 1.283 53.297 52.037 -0.038 0.000 0.701 546 A CB -0.930 18.046 19.000 -0.040 0.000 0.789 546 A HN 1.032 nan 8.150 nan 0.000 0.465 547 G N -2.460 106.321 108.800 -0.032 0.000 2.176 547 G HA2 0.099 4.058 3.960 -0.001 0.000 0.232 547 G HA3 0.099 4.058 3.960 -0.001 0.000 0.232 547 G C 0.417 175.298 174.900 -0.032 0.000 0.986 547 G CA 0.221 45.303 45.100 -0.030 0.000 0.643 547 G HN 1.638 nan 8.290 nan 0.000 0.522 548 A N 0.582 123.380 122.820 -0.037 0.000 2.492 548 A HA 0.629 4.948 4.320 -0.001 0.000 0.254 548 A C 0.592 178.156 177.584 -0.034 0.000 1.091 548 A CA 1.372 53.386 52.037 -0.039 0.000 0.768 548 A CB 0.303 19.275 19.000 -0.047 0.000 1.028 548 A HN 0.755 nan 8.150 nan 0.000 0.498 549 T N 3.276 117.809 114.554 -0.034 0.000 2.829 549 T HA 0.584 4.934 4.350 -0.001 0.000 0.280 549 T C -0.070 174.600 174.700 -0.049 0.000 0.999 549 T CA -0.408 61.669 62.100 -0.039 0.000 0.983 549 T CB 1.115 69.958 68.868 -0.041 0.000 0.968 549 T HN 0.712 nan 8.240 nan 0.000 0.446 550 R N 0.999 121.468 120.500 -0.051 0.000 2.711 550 R HA 0.783 5.122 4.340 -0.001 0.000 0.284 550 R C -0.970 175.291 176.300 -0.066 0.000 0.968 550 R CA -0.876 55.188 56.100 -0.060 0.000 0.924 550 R CB 1.889 32.167 30.300 -0.037 0.000 1.162 550 R HN 0.670 nan 8.270 nan 0.000 0.465 551 A N 2.361 125.136 122.820 -0.075 0.000 2.409 551 A HA 0.467 4.787 4.320 -0.001 0.000 0.300 551 A C -0.889 176.737 177.584 0.070 0.000 1.273 551 A CA -0.600 51.413 52.037 -0.040 0.000 0.774 551 A CB 0.912 19.843 19.000 -0.114 0.000 1.144 551 A HN 0.401 nan 8.150 nan 0.000 0.472 552 V N 2.500 122.467 119.914 0.089 0.000 2.398 552 V HA 0.268 4.387 4.120 -0.001 0.000 0.286 552 V C 0.496 176.643 176.094 0.087 0.000 1.026 552 V CA -0.592 61.766 62.300 0.097 0.000 0.868 552 V CB 1.480 33.323 31.823 0.032 0.000 0.982 552 V HN 0.953 nan 8.190 nan 0.000 0.443 553 E N 3.025 123.232 120.200 0.012 0.000 2.344 553 E HA 0.408 4.758 4.350 -0.001 0.000 0.270 553 E C -0.465 176.018 176.600 -0.195 0.000 1.021 553 E CA -0.177 55.981 56.400 -0.405 0.000 0.887 553 E CB 1.250 30.675 29.700 -0.457 0.000 0.997 553 E HN 0.656 nan 8.360 nan 0.000 0.429 554 V N 1.152 120.939 119.914 -0.211 0.000 3.156 554 V HA 0.430 4.549 4.120 -0.001 0.000 0.311 554 V C -0.587 175.455 176.094 -0.087 0.000 1.208 554 V CA -1.298 60.956 62.300 -0.077 0.000 1.063 554 V CB 1.060 32.898 31.823 0.025 0.000 1.098 554 V HN 0.450 nan 8.190 nan 0.000 0.452 555 L N 2.902 124.104 121.223 -0.035 0.000 2.525 555 L HA 0.329 4.669 4.340 -0.001 0.000 0.278 555 L C -1.898 174.943 176.870 -0.047 0.000 1.218 555 L CA -1.128 53.691 54.840 -0.036 0.000 0.878 555 L CB -0.162 41.891 42.059 -0.011 0.000 1.127 555 L HN 0.644 nan 8.230 nan 0.000 0.492 556 P HA 0.175 nan 4.420 nan 0.000 0.231 556 P C -0.699 176.546 177.300 -0.091 0.000 1.811 556 P CA -0.200 62.848 63.100 -0.086 0.000 1.051 556 P CB 0.186 31.837 31.700 -0.082 0.000 1.951 557 K N 0.371 120.721 120.400 -0.084 0.000 2.385 557 K HA 0.612 4.932 4.320 -0.001 0.000 0.248 557 K C 1.168 177.707 176.600 -0.103 0.000 0.955 557 K CA -0.761 55.482 56.287 -0.073 0.000 0.816 557 K CB 1.870 34.352 32.500 -0.030 0.000 1.250 557 K HN -0.100 nan 8.250 nan 0.000 0.434 558 A N 1.251 124.035 122.820 -0.061 0.000 1.972 558 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 558 A C 1.796 179.360 177.584 -0.033 0.000 1.169 558 A CA 2.072 54.097 52.037 -0.020 0.000 0.635 558 A CB -0.896 18.189 19.000 0.142 0.000 0.810 558 A HN 0.899 nan 8.150 nan 0.000 0.446 559 G N -0.939 107.864 108.800 0.005 0.000 2.509 559 G HA2 0.110 4.069 3.960 -0.001 0.000 0.218 559 G HA3 0.110 4.069 3.960 -0.001 0.000 0.218 559 G C 1.367 176.282 174.900 0.025 0.000 1.124 559 G CA 0.993 46.122 45.100 0.048 0.000 0.776 559 G HN 0.776 nan 8.290 nan 0.000 0.547 560 A N -0.189 122.605 122.820 -0.044 0.000 2.208 560 A HA 0.480 4.799 4.320 -0.001 0.000 0.209 560 A C 1.138 178.622 177.584 -0.167 0.000 1.161 560 A CA -0.234 51.794 52.037 -0.014 0.000 0.782 560 A CB -0.072 18.949 19.000 0.035 0.000 0.816 560 A HN 0.314 nan 8.150 nan 0.000 0.477 561 L N 0.543 121.453 121.223 -0.522 0.000 2.467 561 L HA 0.187 4.527 4.340 -0.001 0.000 0.270 561 L C 0.214 176.805 176.870 -0.464 0.000 1.205 561 L CA -0.234 53.902 54.840 -1.174 0.000 0.828 561 L CB 0.244 41.301 42.059 -1.670 0.000 1.101 561 L HN 0.297 nan 8.230 nan 0.000 0.479 562 N N -0.448 118.070 118.700 -0.303 0.000 2.478 562 N HA 0.150 4.889 4.740 -0.001 0.000 0.291 562 N C -0.145 175.633 175.510 0.447 0.000 1.090 562 N CA -0.283 52.911 53.050 0.240 0.000 0.911 562 N CB 2.031 40.734 38.487 0.359 0.000 1.546 562 N HN 0.456 nan 8.380 nan 0.000 0.500 563 S N 1.665 117.594 115.700 0.381 0.000 2.481 563 S HA -0.045 4.425 4.470 -0.001 0.000 0.231 563 S C 1.411 176.101 174.600 0.151 0.000 0.996 563 S CA 0.297 58.688 58.200 0.319 0.000 0.942 563 S CB -0.088 63.263 63.200 0.251 0.000 0.768 563 S HN 0.653 nan 8.310 nan 0.000 0.520 564 N N 0.829 119.581 118.700 0.088 0.000 2.494 564 N HA -0.037 4.702 4.740 -0.001 0.000 0.182 564 N C -0.712 174.855 175.510 0.096 0.000 1.076 564 N CA 0.682 53.751 53.050 0.032 0.000 0.908 564 N CB 0.269 38.685 38.487 -0.117 0.000 0.967 564 N HN 0.295 nan 8.380 nan 0.000 0.449 565 D N -0.597 119.928 120.400 0.208 0.000 2.493 565 D HA 0.428 5.068 4.640 -0.001 0.000 0.239 565 D C -0.832 175.673 176.300 0.342 0.000 1.049 565 D CA -0.493 53.632 54.000 0.208 0.000 1.008 565 D CB 1.813 42.704 40.800 0.152 0.000 1.398 565 D HN 0.072 nan 8.370 nan 0.000 0.513 566 A N 0.252 123.202 122.820 0.216 0.000 2.295 566 A HA 0.727 5.047 4.320 -0.001 0.000 0.318 566 A C -1.105 176.675 177.584 0.327 0.000 1.134 566 A CA -0.332 51.881 52.037 0.293 0.000 0.827 566 A CB 0.368 19.439 19.000 0.119 0.000 1.136 566 A HN 0.427 nan 8.150 nan 0.000 0.493 567 F N 0.322 120.481 119.950 0.349 0.000 2.565 567 F HA 0.510 5.037 4.527 -0.001 0.000 0.313 567 F C -0.244 175.718 175.800 0.271 0.000 1.091 567 F CA -0.605 57.564 58.000 0.282 0.000 0.915 567 F CB 2.618 41.745 39.000 0.212 0.000 1.208 567 F HN 0.326 nan 8.300 nan 0.000 0.453 568 V N 4.310 124.449 119.914 0.375 0.000 2.459 568 V HA 0.468 4.587 4.120 -0.001 0.000 0.295 568 V C -1.076 175.248 176.094 0.383 0.000 1.029 568 V CA -0.704 61.798 62.300 0.337 0.000 0.874 568 V CB 1.801 33.748 31.823 0.206 0.000 0.985 568 V HN 0.478 nan 8.190 nan 0.000 0.438 569 L N 5.744 127.176 121.223 0.349 0.000 2.343 569 L HA 0.591 4.931 4.340 -0.001 0.000 0.278 569 L C -0.450 176.584 176.870 0.274 0.000 0.996 569 L CA -0.025 54.978 54.840 0.271 0.000 0.831 569 L CB 1.195 43.360 42.059 0.177 0.000 1.232 569 L HN 0.542 nan 8.230 nan 0.000 0.413 570 K N 3.490 124.021 120.400 0.217 0.000 2.244 570 K HA 0.632 4.951 4.320 -0.001 0.000 0.260 570 K C -1.040 175.629 176.600 0.114 0.000 0.951 570 K CA -0.332 56.048 56.287 0.155 0.000 0.826 570 K CB 1.606 34.195 32.500 0.149 0.000 1.108 570 K HN 0.719 nan 8.250 nan 0.000 0.433 571 T N 3.723 118.331 114.554 0.089 0.000 2.930 571 T HA 0.315 4.664 4.350 -0.001 0.000 0.290 571 T C -1.941 172.782 174.700 0.039 0.000 1.052 571 T CA -1.585 60.556 62.100 0.068 0.000 1.017 571 T CB 1.723 70.652 68.868 0.102 0.000 1.137 571 T HN 0.332 nan 8.240 nan 0.000 0.511 572 P HA -0.103 nan 4.420 nan 0.000 0.216 572 P C 1.311 178.617 177.300 0.009 0.000 1.150 572 P CA 1.086 64.196 63.100 0.017 0.000 0.837 572 P CB 0.135 31.844 31.700 0.015 0.000 0.786 573 S N -2.696 113.010 115.700 0.011 0.000 2.497 573 S HA 0.491 4.960 4.470 -0.001 0.000 0.221 573 S C 0.934 175.519 174.600 -0.026 0.000 1.037 573 S CA 0.176 58.376 58.200 -0.001 0.000 0.920 573 S CB -0.062 63.144 63.200 0.009 0.000 0.800 573 S HN 0.138 nan 8.310 nan 0.000 0.505 574 A N 0.634 123.435 122.820 -0.032 0.000 2.486 574 A HA 0.982 5.301 4.320 -0.001 0.000 0.289 574 A C -0.868 176.623 177.584 -0.154 0.000 1.176 574 A CA -0.537 51.420 52.037 -0.134 0.000 0.757 574 A CB 1.266 20.149 19.000 -0.195 0.000 1.337 574 A HN 1.133 nan 8.150 nan 0.000 0.423 575 A N -0.873 121.742 122.820 -0.342 0.000 2.594 575 A HA 0.785 5.105 4.320 -0.001 0.000 0.295 575 A C -1.960 175.387 177.584 -0.395 0.000 1.071 575 A CA -0.387 51.529 52.037 -0.203 0.000 0.685 575 A CB 0.960 19.920 19.000 -0.067 0.000 1.285 575 A HN 1.118 nan 8.150 nan 0.000 0.405 576 Y N -0.351 120.027 120.300 0.129 0.000 2.470 576 Y HA 0.569 5.119 4.550 -0.001 0.000 0.341 576 Y C -0.523 175.488 175.900 0.186 0.000 1.021 576 Y CA -0.511 57.694 58.100 0.175 0.000 1.025 576 Y CB 2.399 41.059 38.460 0.333 0.000 1.266 576 Y HN 0.649 nan 8.280 nan 0.000 0.448 577 L N 3.635 125.028 121.223 0.283 0.000 2.313 577 L HA 0.362 4.702 4.340 -0.001 0.000 0.273 577 L C -1.344 175.657 176.870 0.219 0.000 1.028 577 L CA -0.557 54.420 54.840 0.228 0.000 0.871 577 L CB 0.451 42.577 42.059 0.112 0.000 1.242 577 L HN 0.840 nan 8.230 nan 0.000 0.434 578 W N 5.928 127.272 121.300 0.073 0.000 2.345 578 W HA 0.401 5.061 4.660 -0.001 0.000 0.308 578 W C -0.859 175.662 176.519 0.003 0.000 1.273 578 W CA -0.269 57.030 57.345 -0.077 0.000 1.243 578 W CB 1.120 30.520 29.460 -0.101 0.000 1.260 578 W HN 0.118 nan 8.180 nan 0.000 0.509 579 V N 8.356 127.993 119.914 -0.462 0.000 2.294 579 V HA 0.375 4.494 4.120 -0.001 0.000 0.272 579 V C 1.005 176.645 176.094 -0.757 0.000 1.027 579 V CA -0.742 61.321 62.300 -0.396 0.000 0.823 579 V CB 0.311 31.985 31.823 -0.250 0.000 1.030 579 V HN 0.745 nan 8.190 nan 0.000 0.457 580 G N 3.347 111.751 108.800 -0.660 0.000 2.484 580 G HA2 0.179 4.139 3.960 -0.001 0.000 0.235 580 G HA3 0.179 4.139 3.960 -0.001 0.000 0.235 580 G C 1.048 175.787 174.900 -0.268 0.000 1.282 580 G CA 0.286 45.063 45.100 -0.539 0.000 0.857 580 G HN 0.675 nan 8.290 nan 0.000 0.571 581 T N 1.728 116.172 114.554 -0.184 0.000 2.788 581 T HA -0.086 4.264 4.350 -0.001 0.000 0.268 581 T C 2.339 177.014 174.700 -0.042 0.000 1.044 581 T CA 1.515 63.556 62.100 -0.098 0.000 1.139 581 T CB -0.108 68.733 68.868 -0.045 0.000 0.867 581 T HN 0.641 nan 8.240 nan 0.000 0.454 582 G N 0.762 109.557 108.800 -0.007 0.000 2.985 582 G HA2 0.429 4.389 3.960 -0.001 0.000 0.209 582 G HA3 0.429 4.389 3.960 -0.001 0.000 0.209 582 G C 0.437 175.351 174.900 0.024 0.000 1.165 582 G CA 0.092 45.206 45.100 0.024 0.000 0.776 582 G HN 0.653 nan 8.290 nan 0.000 0.541 583 A N 0.997 123.817 122.820 0.000 0.000 2.450 583 A HA 0.561 4.880 4.320 -0.001 0.000 0.255 583 A C 1.021 178.605 177.584 0.001 0.000 1.096 583 A CA 0.215 52.259 52.037 0.010 0.000 0.778 583 A CB 0.290 19.290 19.000 -0.001 0.000 1.031 583 A HN 0.700 nan 8.150 nan 0.000 0.494 584 S N 1.714 117.420 115.700 0.010 0.000 2.634 584 S HA 0.230 4.700 4.470 -0.001 0.000 0.261 584 S C 0.719 175.314 174.600 -0.009 0.000 1.271 584 S CA -0.201 57.999 58.200 0.001 0.000 0.985 584 S CB 0.678 63.881 63.200 0.005 0.000 0.968 584 S HN 0.668 nan 8.310 nan 0.000 0.568 585 E N 0.751 120.943 120.200 -0.013 0.000 2.107 585 E HA -0.041 4.308 4.350 -0.001 0.000 0.191 585 E C 2.331 178.920 176.600 -0.018 0.000 0.982 585 E CA 1.320 57.710 56.400 -0.017 0.000 0.809 585 E CB -0.876 28.813 29.700 -0.018 0.000 0.756 585 E HN 0.799 nan 8.360 nan 0.000 0.459 586 A N 1.182 123.992 122.820 -0.017 0.000 2.019 586 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 586 A C 1.968 179.539 177.584 -0.022 0.000 1.164 586 A CA 1.516 53.541 52.037 -0.021 0.000 0.644 586 A CB -0.356 18.631 19.000 -0.021 0.000 0.805 586 A HN 0.202 nan 8.150 nan 0.000 0.449 587 E N -0.392 119.799 120.200 -0.015 0.000 2.112 587 E HA -0.119 4.230 4.350 -0.001 0.000 0.190 587 E C 1.997 178.591 176.600 -0.011 0.000 0.979 587 E CA 1.139 57.531 56.400 -0.013 0.000 0.814 587 E CB -0.042 29.659 29.700 0.001 0.000 0.762 587 E HN 0.620 nan 8.360 nan 0.000 0.460 588 K N 0.122 120.516 120.400 -0.011 0.000 2.025 588 K HA -0.046 4.273 4.320 -0.001 0.000 0.207 588 K C 2.253 178.842 176.600 -0.017 0.000 1.049 588 K CA 1.572 57.853 56.287 -0.010 0.000 0.933 588 K CB -0.197 32.292 32.500 -0.018 0.000 0.714 588 K HN -0.023 nan 8.250 nan 0.000 0.438 589 T N 0.548 115.088 114.554 -0.023 0.000 2.699 589 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 589 T C 1.975 176.653 174.700 -0.036 0.000 1.036 589 T CA 1.637 63.720 62.100 -0.028 0.000 1.147 589 T CB -0.641 68.210 68.868 -0.027 0.000 0.862 589 T HN 0.525 nan 8.240 nan 0.000 0.446 590 G N 0.822 109.599 108.800 -0.039 0.000 2.408 590 G HA2 0.041 4.000 3.960 -0.001 0.000 0.217 590 G HA3 0.041 4.000 3.960 -0.001 0.000 0.217 590 G C 1.812 176.673 174.900 -0.066 0.000 1.150 590 G CA 0.753 45.821 45.100 -0.055 0.000 0.776 590 G HN 0.584 nan 8.290 nan 0.000 0.542 591 A N 0.115 122.908 122.820 -0.044 0.000 1.969 591 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 591 A C 2.250 179.810 177.584 -0.041 0.000 1.169 591 A CA 1.875 53.891 52.037 -0.035 0.000 0.635 591 A CB -0.343 18.667 19.000 0.016 0.000 0.810 591 A HN 0.428 nan 8.150 nan 0.000 0.445 592 Q N -0.675 119.103 119.800 -0.036 0.000 2.119 592 Q HA -0.142 4.197 4.340 -0.001 0.000 0.201 592 Q C 1.840 177.806 176.000 -0.056 0.000 0.972 592 Q CA 1.385 57.166 55.803 -0.037 0.000 0.847 592 Q CB -0.006 28.714 28.738 -0.031 0.000 0.903 592 Q HN 0.627 nan 8.270 nan 0.000 0.433 593 E N 0.236 120.395 120.200 -0.068 0.000 2.152 593 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 593 E C 1.983 178.515 176.600 -0.113 0.000 0.983 593 E CA 0.533 56.884 56.400 -0.082 0.000 0.818 593 E CB -0.109 29.543 29.700 -0.080 0.000 0.758 593 E HN 0.259 nan 8.360 nan 0.000 0.467 594 L N 0.799 121.937 121.223 -0.142 0.000 2.093 594 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 594 L C 2.127 178.892 176.870 -0.175 0.000 1.085 594 L CA 1.360 56.073 54.840 -0.212 0.000 0.755 594 L CB -0.515 41.367 42.059 -0.294 0.000 0.904 594 L HN 0.021 nan 8.230 nan 0.000 0.435 595 L N -0.793 120.361 121.223 -0.115 0.000 2.141 595 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 595 L C 2.780 179.610 176.870 -0.068 0.000 1.094 595 L CA 1.150 55.945 54.840 -0.076 0.000 0.763 595 L CB -0.429 41.605 42.059 -0.041 0.000 0.908 595 L HN 0.254 nan 8.230 nan 0.000 0.437 596 R N -0.526 119.932 120.500 -0.070 0.000 2.075 596 R HA -0.125 4.215 4.340 -0.001 0.000 0.232 596 R C 2.201 178.462 176.300 -0.065 0.000 1.126 596 R CA 1.220 57.283 56.100 -0.061 0.000 0.963 596 R CB -0.123 30.142 30.300 -0.059 0.000 0.858 596 R HN 0.142 nan 8.270 nan 0.000 0.435 597 V N 0.928 120.793 119.914 -0.083 0.000 2.515 597 V HA -0.184 3.936 4.120 -0.001 0.000 0.250 597 V C 1.911 177.970 176.094 -0.058 0.000 1.058 597 V CA 1.362 63.616 62.300 -0.076 0.000 1.064 597 V CB -0.245 31.520 31.823 -0.097 0.000 0.675 597 V HN 0.332 nan 8.190 nan 0.000 0.461 598 L N -0.323 120.860 121.223 -0.068 0.000 2.599 598 L HA 0.163 4.502 4.340 -0.001 0.000 0.230 598 L C 1.075 177.924 176.870 -0.036 0.000 1.141 598 L CA 0.230 55.041 54.840 -0.048 0.000 0.877 598 L CB -0.333 41.697 42.059 -0.049 0.000 1.009 598 L HN 0.302 nan 8.230 nan 0.000 0.447 599 R N -0.593 119.883 120.500 -0.040 0.000 3.525 599 R HA -0.174 4.165 4.340 -0.001 0.000 0.276 599 R C -0.054 176.228 176.300 -0.030 0.000 1.116 599 R CA 0.616 56.696 56.100 -0.034 0.000 0.745 599 R CB -2.092 28.190 30.300 -0.029 0.000 1.185 599 R HN 0.357 nan 8.270 nan 0.000 0.454 600 A N 0.685 123.486 122.820 -0.033 0.000 2.401 600 A HA 0.653 4.973 4.320 -0.001 0.000 0.310 600 A C -0.647 176.916 177.584 -0.036 0.000 1.075 600 A CA -0.734 51.284 52.037 -0.031 0.000 0.746 600 A CB 1.701 20.688 19.000 -0.022 0.000 1.277 600 A HN 0.150 nan 8.150 nan 0.000 0.425 601 Q N 1.976 121.750 119.800 -0.042 0.000 2.325 601 Q HA 0.575 4.914 4.340 -0.001 0.000 0.262 601 Q C -2.437 173.528 176.000 -0.059 0.000 0.968 601 Q CA -1.360 54.417 55.803 -0.045 0.000 0.877 601 Q CB 2.010 30.722 28.738 -0.043 0.000 1.253 601 Q HN 0.621 nan 8.270 nan 0.000 0.448 602 P HA 0.305 nan 4.420 nan 0.000 0.285 602 P C -1.063 176.201 177.300 -0.060 0.000 1.269 602 P CA -0.795 62.275 63.100 -0.050 0.000 0.844 602 P CB 1.227 32.927 31.700 -0.001 0.000 1.094 603 V N -0.203 119.663 119.914 -0.080 0.000 2.383 603 V HA 0.297 4.416 4.120 -0.001 0.000 0.275 603 V C 0.137 176.255 176.094 0.039 0.000 1.036 603 V CA -0.694 61.590 62.300 -0.027 0.000 0.889 603 V CB 0.793 32.596 31.823 -0.033 0.000 0.985 603 V HN 0.376 nan 8.190 nan 0.000 0.459 604 Q N 3.182 122.990 119.800 0.014 0.000 2.349 604 Q HA 0.385 4.725 4.340 -0.001 0.000 0.287 604 Q C -0.590 175.402 176.000 -0.013 0.000 1.044 604 Q CA 0.241 56.044 55.803 0.001 0.000 0.918 604 Q CB 1.667 30.392 28.738 -0.023 0.000 1.242 604 Q HN 0.830 nan 8.270 nan 0.000 0.405 605 V N 1.374 121.248 119.914 -0.066 0.000 2.610 605 V HA 0.440 4.560 4.120 -0.001 0.000 0.298 605 V C -0.518 175.392 176.094 -0.307 0.000 1.067 605 V CA -1.005 61.194 62.300 -0.169 0.000 0.894 605 V CB 1.713 33.396 31.823 -0.233 0.000 1.015 605 V HN 0.829 nan 8.190 nan 0.000 0.432 606 A N 3.209 125.861 122.820 -0.279 0.000 2.363 606 A HA 0.588 4.907 4.320 -0.001 0.000 0.270 606 A C 0.254 177.573 177.584 -0.441 0.000 1.121 606 A CA -0.291 51.541 52.037 -0.342 0.000 0.800 606 A CB 0.466 19.345 19.000 -0.202 0.000 1.052 606 A HN 0.959 nan 8.150 nan 0.000 0.493 607 E N 1.283 121.101 120.200 -0.636 0.000 2.452 607 E HA 0.320 4.670 4.350 -0.001 0.000 0.261 607 E C 1.207 177.737 176.600 -0.117 0.000 0.987 607 E CA 0.980 57.078 56.400 -0.503 0.000 0.926 607 E CB 0.083 29.433 29.700 -0.584 0.000 0.934 607 E HN 1.442 nan 8.360 nan 0.000 0.452 608 G N 3.058 111.909 108.800 0.086 0.000 2.258 608 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.233 608 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.233 608 G C 0.383 175.345 174.900 0.103 0.000 1.006 608 G CA 0.362 45.539 45.100 0.128 0.000 0.620 608 G HN 1.061 nan 8.290 nan 0.000 0.511 609 S N 1.084 116.799 115.700 0.025 0.000 2.422 609 S HA 0.546 5.015 4.470 -0.001 0.000 0.226 609 S C -0.126 174.459 174.600 -0.024 0.000 1.242 609 S CA 0.183 58.394 58.200 0.019 0.000 1.231 609 S CB 0.592 63.786 63.200 -0.010 0.000 1.067 609 S HN 0.774 nan 8.310 nan 0.000 0.462 610 E N 0.989 121.181 120.200 -0.014 0.000 2.216 610 E HA 0.519 4.868 4.350 -0.001 0.000 0.279 610 E C -2.820 173.743 176.600 -0.063 0.000 0.997 610 E CA -2.232 54.053 56.400 -0.192 0.000 0.817 610 E CB 0.009 29.368 29.700 -0.569 0.000 1.096 610 E HN 0.168 nan 8.360 nan 0.000 0.393 611 P HA 0.034 nan 4.420 nan 0.000 0.270 611 P C 0.199 177.562 177.300 0.105 0.000 1.227 611 P CA -0.243 62.895 63.100 0.064 0.000 0.788 611 P CB 0.525 32.295 31.700 0.118 0.000 0.926 612 D N 0.564 121.062 120.400 0.163 0.000 2.219 612 D HA -0.071 4.569 4.640 -0.001 0.000 0.205 612 D C 2.108 178.506 176.300 0.163 0.000 0.970 612 D CA 1.470 55.596 54.000 0.210 0.000 0.851 612 D CB -0.610 40.290 40.800 0.166 0.000 0.943 612 D HN 0.543 nan 8.370 nan 0.000 0.488 613 G N 0.241 109.126 108.800 0.141 0.000 2.418 613 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.217 613 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.217 613 G C 1.506 176.396 174.900 -0.016 0.000 1.158 613 G CA 0.279 45.466 45.100 0.145 0.000 0.771 613 G HN 0.262 nan 8.290 nan 0.000 0.545 614 F N 0.275 119.971 119.950 -0.424 0.000 2.069 614 F HA -0.108 4.418 4.527 -0.001 0.000 0.298 614 F C 2.442 177.925 175.800 -0.527 0.000 1.113 614 F CA 1.780 59.237 58.000 -0.905 0.000 1.214 614 F CB -0.235 38.162 39.000 -1.006 0.000 0.978 614 F HN 0.243 nan 8.300 nan 0.000 0.474 615 W N 0.618 121.877 121.300 -0.067 0.000 2.402 615 W HA -0.099 4.561 4.660 -0.001 0.000 0.286 615 W C 2.405 178.827 176.519 -0.162 0.000 1.221 615 W CA 0.961 58.233 57.345 -0.122 0.000 1.257 615 W CB -0.373 29.098 29.460 0.018 0.000 1.120 615 W HN 0.066 nan 8.180 nan 0.000 0.551 616 E N 0.160 120.414 120.200 0.090 0.000 2.107 616 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 616 E C 2.320 178.904 176.600 -0.026 0.000 0.982 616 E CA 1.146 57.573 56.400 0.045 0.000 0.809 616 E CB -0.301 29.436 29.700 0.060 0.000 0.756 616 E HN 0.196 nan 8.360 nan 0.000 0.459 617 A N 0.440 123.199 122.820 -0.102 0.000 2.067 617 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 617 A C 1.822 179.308 177.584 -0.163 0.000 1.158 617 A CA 0.797 52.766 52.037 -0.114 0.000 0.661 617 A CB -0.217 18.716 19.000 -0.112 0.000 0.801 617 A HN 0.157 nan 8.150 nan 0.000 0.452 618 L N -1.205 119.885 121.223 -0.222 0.000 2.628 618 L HA 0.269 4.608 4.340 -0.001 0.000 0.229 618 L C 1.406 178.231 176.870 -0.076 0.000 1.137 618 L CA 0.448 55.176 54.840 -0.187 0.000 0.909 618 L CB -0.016 41.877 42.059 -0.278 0.000 1.137 618 L HN 0.494 nan 8.230 nan 0.000 0.470 619 G N 0.195 108.969 108.800 -0.042 0.000 2.182 619 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.248 619 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.248 619 G C 0.485 175.384 174.900 -0.003 0.000 1.042 619 G CA 0.029 45.118 45.100 -0.017 0.000 0.775 619 G HN 0.843 nan 8.290 nan 0.000 0.501 620 G N -1.368 107.445 108.800 0.022 0.000 2.742 620 G HA2 0.324 4.284 3.960 -0.001 0.000 0.686 620 G HA3 0.324 4.284 3.960 -0.001 0.000 0.686 620 G C -0.318 174.572 174.900 -0.018 0.000 1.220 620 G CA 0.182 45.285 45.100 0.005 0.000 0.783 620 G HN 1.040 nan 8.290 nan 0.000 0.646 621 K N 0.594 120.888 120.400 -0.177 0.000 2.401 621 K HA 0.598 4.917 4.320 -0.001 0.000 0.278 621 K C 0.581 176.974 176.600 -0.345 0.000 1.018 621 K CA 0.618 56.552 56.287 -0.587 0.000 0.981 621 K CB 0.459 32.345 32.500 -1.022 0.000 0.933 621 K HN 1.609 nan 8.250 nan 0.000 0.477 622 A N 2.732 125.383 122.820 -0.282 0.000 2.567 622 A HA 0.690 5.010 4.320 -0.001 0.000 0.289 622 A C -1.377 176.170 177.584 -0.062 0.000 1.177 622 A CA -0.618 51.341 52.037 -0.131 0.000 0.694 622 A CB 0.977 19.948 19.000 -0.049 0.000 1.292 622 A HN 0.791 nan 8.150 nan 0.000 0.425 623 A N -0.336 122.453 122.820 -0.052 0.000 2.462 623 A HA 0.594 4.914 4.320 -0.001 0.000 0.243 623 A C -0.175 177.430 177.584 0.035 0.000 1.076 623 A CA 0.570 52.565 52.037 -0.069 0.000 0.773 623 A CB -0.520 18.433 19.000 -0.078 0.000 1.010 623 A HN 1.838 nan 8.150 nan 0.000 0.493 624 Y N -0.082 120.205 120.300 -0.022 0.000 2.857 624 Y HA 0.766 5.315 4.550 -0.001 0.000 0.318 624 Y C -0.164 175.724 175.900 -0.020 0.000 1.313 624 Y CA -1.672 56.411 58.100 -0.029 0.000 1.117 624 Y CB 0.710 39.140 38.460 -0.050 0.000 1.344 624 Y HN 0.492 nan 8.280 nan 0.000 0.525 625 R N 1.066 121.709 120.500 0.240 0.000 2.248 625 R HA 0.539 4.878 4.340 -0.001 0.000 0.337 625 R C -0.708 175.657 176.300 0.108 0.000 1.085 625 R CA 0.084 56.237 56.100 0.089 0.000 0.934 625 R CB 0.700 31.023 30.300 0.039 0.000 1.034 625 R HN 0.801 nan 8.270 nan 0.000 0.465 626 T N 0.765 115.310 114.554 -0.015 0.000 2.802 626 T HA 0.644 4.994 4.350 -0.001 0.000 0.311 626 T C -1.683 173.012 174.700 -0.010 0.000 1.405 626 T CA -0.451 61.646 62.100 -0.006 0.000 1.016 626 T CB 1.342 70.172 68.868 -0.063 0.000 1.352 626 T HN 0.633 nan 8.240 nan 0.000 0.498 627 S N 1.786 117.500 115.700 0.022 0.000 2.683 627 S HA 0.436 4.906 4.470 -0.001 0.000 0.278 627 S C -2.848 171.801 174.600 0.082 0.000 1.059 627 S CA -0.801 57.438 58.200 0.064 0.000 0.847 627 S CB 0.735 64.008 63.200 0.120 0.000 1.078 627 S HN 0.458 nan 8.310 nan 0.000 0.456 628 P HA -0.061 nan 4.420 nan 0.000 0.217 628 P C 1.525 178.904 177.300 0.133 0.000 1.148 628 P CA 1.157 64.314 63.100 0.096 0.000 0.828 628 P CB 0.038 31.791 31.700 0.089 0.000 0.783 629 R N -0.230 120.384 120.500 0.190 0.000 2.090 629 R HA 0.035 4.375 4.340 -0.001 0.000 0.228 629 R C 2.099 178.590 176.300 0.317 0.000 1.110 629 R CA 1.237 57.508 56.100 0.284 0.000 0.973 629 R CB -1.475 29.063 30.300 0.396 0.000 0.869 629 R HN 0.138 nan 8.270 nan 0.000 0.440 630 L N 0.067 121.390 121.223 0.168 0.000 2.217 630 L HA -0.025 4.315 4.340 -0.001 0.000 0.211 630 L C 1.941 178.824 176.870 0.023 0.000 1.107 630 L CA 1.282 56.086 54.840 -0.059 0.000 0.783 630 L CB -0.144 41.762 42.059 -0.256 0.000 0.919 630 L HN 0.123 nan 8.230 nan 0.000 0.442 631 K N -0.821 119.619 120.400 0.066 0.000 2.418 631 K HA -0.045 4.275 4.320 -0.001 0.000 0.195 631 K C 0.202 176.842 176.600 0.067 0.000 1.035 631 K CA -0.000 56.324 56.287 0.062 0.000 1.003 631 K CB 0.001 32.537 32.500 0.060 0.000 0.793 631 K HN 0.073 nan 8.250 nan 0.000 0.494 632 D N 2.028 122.488 120.400 0.100 0.000 2.368 632 D HA -0.042 4.597 4.640 -0.001 0.000 0.268 632 D C 0.711 177.060 176.300 0.082 0.000 1.298 632 D CA 0.485 54.543 54.000 0.097 0.000 0.938 632 D CB 0.845 41.724 40.800 0.132 0.000 1.101 632 D HN -0.056 nan 8.370 nan 0.000 0.509 633 K N 3.073 123.504 120.400 0.051 0.000 2.217 633 K HA -0.060 4.260 4.320 -0.001 0.000 0.202 633 K C 0.752 177.373 176.600 0.035 0.000 1.051 633 K CA 0.299 56.607 56.287 0.034 0.000 0.952 633 K CB 0.183 32.691 32.500 0.014 0.000 0.736 633 K HN 0.293 nan 8.250 nan 0.000 0.453 634 K N 1.399 121.823 120.400 0.040 0.000 2.561 634 K HA -0.128 4.192 4.320 -0.001 0.000 0.280 634 K C -0.114 176.501 176.600 0.026 0.000 0.975 634 K CA 0.144 56.450 56.287 0.031 0.000 1.024 634 K CB 0.332 32.855 32.500 0.039 0.000 0.883 634 K HN 0.117 nan 8.250 nan 0.000 0.496 635 M N 4.993 124.596 119.600 0.005 0.000 2.364 635 M HA -0.045 4.434 4.480 -0.001 0.000 0.342 635 M C -0.620 175.662 176.300 -0.030 0.000 1.601 635 M CA 0.182 55.474 55.300 -0.014 0.000 1.156 635 M CB 0.136 32.720 32.600 -0.027 0.000 1.912 635 M HN 0.411 nan 8.290 nan 0.000 0.460 636 D N 4.516 124.896 120.400 -0.034 0.000 2.373 636 D HA 0.277 4.916 4.640 -0.001 0.000 0.227 636 D C 0.295 176.503 176.300 -0.153 0.000 1.091 636 D CA -0.519 53.439 54.000 -0.071 0.000 0.840 636 D CB 1.325 42.113 40.800 -0.021 0.000 1.060 636 D HN 0.580 nan 8.370 nan 0.000 0.502 637 A N 2.531 125.195 122.820 -0.260 0.000 2.235 637 A HA -0.051 4.268 4.320 -0.001 0.000 0.208 637 A C 0.173 177.363 177.584 -0.656 0.000 1.172 637 A CA 0.224 52.018 52.037 -0.405 0.000 0.786 637 A CB -0.639 18.093 19.000 -0.447 0.000 0.804 637 A HN 0.682 nan 8.150 nan 0.000 0.479 638 H N 0.369 119.213 119.070 -0.375 0.000 2.423 638 H HA 0.276 4.832 4.556 -0.001 0.000 0.237 638 H C -2.675 172.500 175.328 -0.254 0.000 1.391 638 H CA -1.828 53.947 56.048 -0.456 0.000 1.453 638 H CB 0.779 29.943 29.762 -0.996 0.000 1.484 638 H HN 0.259 nan 8.280 nan 0.000 0.505 639 P HA 0.114 nan 4.420 nan 0.000 0.275 639 P C -2.589 174.599 177.300 -0.187 0.000 1.228 639 P CA -1.659 61.355 63.100 -0.143 0.000 0.786 639 P CB 0.656 32.288 31.700 -0.113 0.000 0.927 640 P HA 0.161 nan 4.420 nan 0.000 0.264 640 P C -0.143 176.983 177.300 -0.289 0.000 1.193 640 P CA 0.444 63.301 63.100 -0.405 0.000 0.763 640 P CB 0.445 31.657 31.700 -0.814 0.000 0.810 641 R N 1.970 122.337 120.500 -0.221 0.000 2.778 641 R HA 0.740 5.079 4.340 -0.001 0.000 0.277 641 R C -0.935 175.152 176.300 -0.354 0.000 0.977 641 R CA -1.107 54.805 56.100 -0.314 0.000 0.950 641 R CB 1.344 31.458 30.300 -0.310 0.000 1.165 641 R HN 0.305 nan 8.270 nan 0.000 0.474 642 L N 2.049 122.956 121.223 -0.526 0.000 2.381 642 L HA 0.556 4.896 4.340 -0.001 0.000 0.274 642 L C -1.757 174.816 176.870 -0.494 0.000 0.988 642 L CA -0.332 54.316 54.840 -0.319 0.000 0.824 642 L CB 1.325 43.271 42.059 -0.188 0.000 1.263 642 L HN 0.477 nan 8.230 nan 0.000 0.410 643 F N 3.897 123.866 119.950 0.031 0.000 2.507 643 F HA 0.779 5.305 4.527 -0.001 0.000 0.325 643 F C 0.428 176.282 175.800 0.091 0.000 1.116 643 F CA -0.618 57.414 58.000 0.053 0.000 0.930 643 F CB 2.040 41.081 39.000 0.069 0.000 1.146 643 F HN 0.639 nan 8.300 nan 0.000 0.447 644 A N 2.534 125.484 122.820 0.217 0.000 2.289 644 A HA 0.669 4.988 4.320 -0.001 0.000 0.298 644 A C -0.914 176.734 177.584 0.106 0.000 1.208 644 A CA -0.429 51.701 52.037 0.154 0.000 0.845 644 A CB 0.059 19.113 19.000 0.090 0.000 1.125 644 A HN 0.875 nan 8.150 nan 0.000 0.517 645 C N 1.381 120.732 119.300 0.084 0.000 2.456 645 C HA 0.901 5.361 4.460 -0.001 0.000 0.325 645 C C 0.411 175.356 174.990 -0.075 0.000 1.217 645 C CA -0.513 58.441 59.018 -0.107 0.000 1.687 645 C CB 0.939 28.692 27.740 0.023 0.000 2.270 645 C HN 0.949 nan 8.230 nan 0.000 0.499 646 S N 0.962 116.520 115.700 -0.235 0.000 2.548 646 S HA 0.364 4.834 4.470 -0.001 0.000 0.278 646 S C -0.326 174.248 174.600 -0.043 0.000 1.150 646 S CA -0.637 57.535 58.200 -0.048 0.000 0.907 646 S CB 0.620 63.815 63.200 -0.008 0.000 1.108 646 S HN 0.949 nan 8.310 nan 0.000 0.459 647 N N 3.586 122.357 118.700 0.118 0.000 2.320 647 N HA 0.196 4.936 4.740 -0.001 0.000 0.237 647 N C 1.166 176.728 175.510 0.087 0.000 1.129 647 N CA -0.637 52.501 53.050 0.147 0.000 0.854 647 N CB 0.283 38.916 38.487 0.243 0.000 1.083 647 N HN 0.485 nan 8.380 nan 0.000 0.504 648 K N 1.635 122.069 120.400 0.057 0.000 2.059 648 K HA -0.171 4.149 4.320 -0.001 0.000 0.212 648 K C 1.820 178.443 176.600 0.040 0.000 1.050 648 K CA 1.795 58.109 56.287 0.045 0.000 0.927 648 K CB -0.229 32.292 32.500 0.035 0.000 0.714 648 K HN 0.550 nan 8.250 nan 0.000 0.447 649 I N -3.082 117.508 120.570 0.035 0.000 3.334 649 I HA 0.107 4.277 4.170 -0.001 0.000 0.282 649 I C 0.847 176.987 176.117 0.037 0.000 1.313 649 I CA 0.936 62.255 61.300 0.031 0.000 1.396 649 I CB -0.041 37.974 38.000 0.025 0.000 1.054 649 I HN 0.326 nan 8.210 nan 0.000 0.495 650 G N 1.359 110.188 108.800 0.048 0.000 2.148 650 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.203 650 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.203 650 G C 0.138 175.076 174.900 0.064 0.000 0.993 650 G CA 0.059 45.189 45.100 0.050 0.000 0.661 650 G HN 0.728 nan 8.290 nan 0.000 0.518 651 R N -1.442 119.108 120.500 0.083 0.000 2.687 651 R HA 0.550 4.889 4.340 -0.001 0.000 0.265 651 R C -1.464 174.933 176.300 0.161 0.000 1.048 651 R CA -0.911 55.257 56.100 0.113 0.000 0.884 651 R CB 0.359 30.707 30.300 0.080 0.000 1.258 651 R HN 0.306 nan 8.270 nan 0.000 0.469 652 F N 3.901 123.866 119.950 0.024 0.000 2.472 652 F HA 0.401 4.927 4.527 -0.001 0.000 0.364 652 F C -0.754 175.067 175.800 0.035 0.000 1.090 652 F CA 0.331 58.350 58.000 0.031 0.000 1.188 652 F CB 0.839 39.853 39.000 0.023 0.000 1.105 652 F HN 0.135 nan 8.300 nan 0.000 0.536 653 V N 7.831 127.506 119.914 -0.398 0.000 2.540 653 V HA 0.436 4.556 4.120 -0.001 0.000 0.302 653 V C -0.235 175.615 176.094 -0.406 0.000 1.035 653 V CA -0.883 61.251 62.300 -0.276 0.000 0.873 653 V CB 1.869 33.619 31.823 -0.122 0.000 0.992 653 V HN 0.493 nan 8.190 nan 0.000 0.428 654 I N 3.845 124.289 120.570 -0.210 0.000 2.404 654 I HA 0.482 4.652 4.170 -0.001 0.000 0.293 654 I C -0.023 176.139 176.117 0.076 0.000 0.992 654 I CA -0.124 61.136 61.300 -0.065 0.000 1.149 654 I CB 1.583 39.601 38.000 0.030 0.000 1.315 654 I HN 0.634 nan 8.210 nan 0.000 0.446 655 E N 5.143 125.418 120.200 0.125 0.000 2.222 655 E HA 0.324 4.673 4.350 -0.001 0.000 0.267 655 E C -1.048 175.675 176.600 0.205 0.000 0.884 655 E CA -0.884 55.602 56.400 0.143 0.000 0.764 655 E CB 2.491 32.230 29.700 0.065 0.000 1.169 655 E HN 0.493 nan 8.360 nan 0.000 0.413 656 E N 2.090 122.390 120.200 0.166 0.000 2.316 656 E HA 0.163 4.513 4.350 -0.001 0.000 0.275 656 E C -0.919 175.598 176.600 -0.138 0.000 1.029 656 E CA -0.481 55.844 56.400 -0.124 0.000 0.871 656 E CB 0.948 30.550 29.700 -0.164 0.000 1.022 656 E HN 0.155 nan 8.360 nan 0.000 0.418 657 V N 7.765 127.551 119.914 -0.214 0.000 2.432 657 V HA 0.258 4.377 4.120 -0.001 0.000 0.271 657 V C -1.627 174.374 176.094 -0.156 0.000 1.046 657 V CA -1.240 60.979 62.300 -0.135 0.000 0.945 657 V CB 0.663 32.423 31.823 -0.105 0.000 0.992 657 V HN 0.790 nan 8.190 nan 0.000 0.471 658 P HA 0.566 nan 4.420 nan 0.000 0.282 658 P C 0.332 177.584 177.300 -0.081 0.000 1.287 658 P CA 0.498 63.542 63.100 -0.093 0.000 0.792 658 P CB 0.853 32.518 31.700 -0.058 0.000 1.163 659 G N -0.204 108.554 108.800 -0.071 0.000 2.693 659 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.226 659 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.226 659 G C -0.664 174.199 174.900 -0.063 0.000 1.354 659 G CA -0.549 44.518 45.100 -0.055 0.000 0.873 659 G HN 0.617 nan 8.290 nan 0.000 0.562 660 E N 0.254 120.428 120.200 -0.043 0.000 2.384 660 E HA 0.286 4.635 4.350 -0.001 0.000 0.266 660 E C 1.038 177.611 176.600 -0.044 0.000 1.012 660 E CA -0.205 56.171 56.400 -0.040 0.000 0.901 660 E CB 0.451 30.143 29.700 -0.012 0.000 0.967 660 E HN 0.497 nan 8.360 nan 0.000 0.435 661 L N 3.675 124.846 121.223 -0.086 0.000 2.455 661 L HA 0.158 4.498 4.340 -0.001 0.000 0.272 661 L C 0.673 177.614 176.870 0.119 0.000 1.174 661 L CA 0.589 55.364 54.840 -0.108 0.000 0.869 661 L CB -0.116 41.656 42.059 -0.478 0.000 1.130 661 L HN 0.314 nan 8.230 nan 0.000 0.474 662 M N 2.121 121.876 119.600 0.258 0.000 2.550 662 M HA 0.180 4.660 4.480 -0.001 0.000 0.292 662 M C 0.523 176.903 176.300 0.134 0.000 1.221 662 M CA -0.572 54.864 55.300 0.227 0.000 0.873 662 M CB 2.693 35.312 32.600 0.031 0.000 1.727 662 M HN 0.526 nan 8.290 nan 0.000 0.459 663 Q N 0.929 120.620 119.800 -0.182 0.000 2.124 663 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 663 Q C 1.318 176.939 176.000 -0.633 0.000 0.977 663 Q CA 1.700 57.106 55.803 -0.661 0.000 0.850 663 Q CB 0.302 28.312 28.738 -1.212 0.000 0.901 663 Q HN 0.589 nan 8.270 nan 0.000 0.429 664 E N 0.701 120.587 120.200 -0.523 0.000 2.171 664 E HA -0.209 4.140 4.350 -0.001 0.000 0.197 664 E C 1.277 177.829 176.600 -0.081 0.000 0.997 664 E CA 1.250 57.499 56.400 -0.251 0.000 0.810 664 E CB -0.032 29.595 29.700 -0.121 0.000 0.738 664 E HN 0.491 nan 8.360 nan 0.000 0.467 665 D N -0.109 120.248 120.400 -0.072 0.000 2.312 665 D HA -0.060 4.579 4.640 -0.001 0.000 0.211 665 D C 0.532 176.807 176.300 -0.042 0.000 0.964 665 D CA 0.269 54.259 54.000 -0.017 0.000 0.877 665 D CB 0.060 40.874 40.800 0.024 0.000 0.924 665 D HN 0.191 nan 8.370 nan 0.000 0.515 666 L N 1.568 122.709 121.223 -0.136 0.000 2.433 666 L HA 0.251 4.590 4.340 -0.001 0.000 0.284 666 L C 0.457 177.287 176.870 -0.067 0.000 1.120 666 L CA -0.581 54.043 54.840 -0.360 0.000 0.879 666 L CB 0.557 42.079 42.059 -0.894 0.000 1.232 666 L HN -0.169 nan 8.230 nan 0.000 0.454 667 A N 1.972 124.819 122.820 0.046 0.000 2.354 667 A HA 0.337 4.656 4.320 -0.001 0.000 0.281 667 A C 1.378 179.133 177.584 0.285 0.000 1.174 667 A CA -0.159 51.979 52.037 0.169 0.000 0.828 667 A CB 0.386 19.466 19.000 0.133 0.000 1.099 667 A HN 0.839 nan 8.150 nan 0.000 0.516 668 T N -0.585 114.121 114.554 0.252 0.000 2.962 668 T HA -0.098 4.251 4.350 -0.001 0.000 0.270 668 T C 0.572 175.340 174.700 0.114 0.000 1.088 668 T CA 1.656 63.862 62.100 0.177 0.000 1.127 668 T CB -0.204 68.698 68.868 0.056 0.000 0.883 668 T HN 0.574 nan 8.240 nan 0.000 0.493 669 D N 1.434 121.907 120.400 0.122 0.000 2.355 669 D HA 0.138 4.778 4.640 -0.001 0.000 0.218 669 D C 0.163 176.532 176.300 0.115 0.000 1.004 669 D CA 0.394 54.449 54.000 0.092 0.000 0.880 669 D CB 0.127 40.974 40.800 0.079 0.000 0.911 669 D HN 0.493 nan 8.370 nan 0.000 0.528 670 D N -0.654 119.852 120.400 0.176 0.000 2.553 670 D HA 0.348 4.988 4.640 -0.001 0.000 0.249 670 D C -0.222 176.236 176.300 0.264 0.000 1.062 670 D CA -0.686 53.429 54.000 0.192 0.000 1.085 670 D CB 2.236 43.143 40.800 0.178 0.000 1.350 670 D HN -0.318 nan 8.370 nan 0.000 0.575 671 V N 1.283 121.360 119.914 0.272 0.000 2.513 671 V HA 0.464 4.583 4.120 -0.001 0.000 0.299 671 V C -0.147 176.172 176.094 0.375 0.000 1.035 671 V CA -0.642 61.861 62.300 0.339 0.000 0.889 671 V CB 1.512 33.506 31.823 0.285 0.000 0.988 671 V HN 0.367 nan 8.190 nan 0.000 0.440 672 M N 5.337 125.229 119.600 0.487 0.000 2.528 672 M HA 0.611 5.090 4.480 -0.001 0.000 0.321 672 M C -0.951 175.625 176.300 0.461 0.000 1.153 672 M CA -0.479 55.074 55.300 0.421 0.000 0.951 672 M CB 1.860 34.668 32.600 0.348 0.000 1.705 672 M HN 0.365 nan 8.290 nan 0.000 0.451 673 L N 3.441 124.920 121.223 0.426 0.000 2.313 673 L HA 0.566 4.906 4.340 -0.001 0.000 0.283 673 L C -0.648 176.474 176.870 0.421 0.000 1.013 673 L CA -0.525 54.574 54.840 0.432 0.000 0.816 673 L CB 1.918 44.201 42.059 0.373 0.000 1.236 673 L HN 0.516 nan 8.230 nan 0.000 0.419 674 L N 3.913 125.399 121.223 0.438 0.000 2.301 674 L HA 0.360 4.699 4.340 -0.001 0.000 0.278 674 L C -0.832 176.195 176.870 0.261 0.000 1.022 674 L CA -0.243 54.776 54.840 0.299 0.000 0.854 674 L CB 1.348 43.584 42.059 0.295 0.000 1.226 674 L HN 0.604 nan 8.230 nan 0.000 0.429 675 D N 2.863 123.352 120.400 0.148 0.000 2.411 675 D HA 0.079 4.718 4.640 -0.001 0.000 0.225 675 D C 1.070 177.363 176.300 -0.010 0.000 1.156 675 D CA -0.121 53.928 54.000 0.082 0.000 0.874 675 D CB 1.300 42.158 40.800 0.097 0.000 1.034 675 D HN 0.578 nan 8.370 nan 0.000 0.502 676 T N 1.091 115.622 114.554 -0.038 0.000 3.278 676 T HA 0.037 4.387 4.350 -0.001 0.000 0.251 676 T C 1.458 176.202 174.700 0.073 0.000 1.039 676 T CA -0.517 61.494 62.100 -0.149 0.000 0.935 676 T CB -0.513 68.236 68.868 -0.198 0.000 1.034 676 T HN 0.638 nan 8.240 nan 0.000 0.575 677 W N 1.862 123.087 121.300 -0.125 0.000 0.692 677 W HA -0.384 4.275 4.660 -0.001 0.000 0.217 677 W C 0.615 177.089 176.519 -0.075 0.000 0.920 677 W CA 2.198 59.475 57.345 -0.113 0.000 0.374 677 W CB -1.458 27.942 29.460 -0.101 0.000 1.907 677 W HN 0.644 nan 8.180 nan 0.000 1.212 678 D N 0.939 121.379 120.400 0.067 0.000 2.355 678 D HA -0.037 4.603 4.640 -0.001 0.000 0.218 678 D C 0.772 177.029 176.300 -0.071 0.000 1.004 678 D CA 1.557 55.553 54.000 -0.007 0.000 0.880 678 D CB 0.245 41.096 40.800 0.085 0.000 0.911 678 D HN 0.425 nan 8.370 nan 0.000 0.528 679 Q N -0.187 119.558 119.800 -0.092 0.000 2.503 679 Q HA 0.357 4.697 4.340 -0.001 0.000 0.268 679 Q C -2.416 173.489 176.000 -0.159 0.000 0.982 679 Q CA -0.763 54.943 55.803 -0.162 0.000 0.907 679 Q CB 1.927 30.545 28.738 -0.200 0.000 1.467 679 Q HN -0.090 nan 8.270 nan 0.000 0.394 680 V N 3.767 123.580 119.914 -0.168 0.000 2.417 680 V HA 0.558 4.677 4.120 -0.001 0.000 0.291 680 V C -0.813 175.248 176.094 -0.055 0.000 1.024 680 V CA -0.436 61.840 62.300 -0.041 0.000 0.861 680 V CB 1.101 32.931 31.823 0.012 0.000 0.985 680 V HN 0.655 nan 8.190 nan 0.000 0.436 681 F N 3.144 123.233 119.950 0.232 0.000 2.408 681 F HA 0.526 5.053 4.527 -0.001 0.000 0.344 681 F C 0.258 176.250 175.800 0.320 0.000 1.112 681 F CA -0.622 57.569 58.000 0.318 0.000 1.096 681 F CB 1.805 41.145 39.000 0.566 0.000 1.129 681 F HN 0.175 nan 8.300 nan 0.000 0.486 682 V N 3.533 123.703 119.914 0.428 0.000 2.333 682 V HA 0.066 4.186 4.120 -0.001 0.000 0.274 682 V C -0.799 175.519 176.094 0.373 0.000 1.028 682 V CA -0.885 61.632 62.300 0.362 0.000 0.851 682 V CB 0.490 32.447 31.823 0.223 0.000 1.000 682 V HN 0.755 nan 8.190 nan 0.000 0.456 683 W N 5.747 127.181 121.300 0.225 0.000 2.335 683 W HA 0.617 5.277 4.660 -0.001 0.000 0.307 683 W C -0.658 175.910 176.519 0.082 0.000 1.117 683 W CA -0.531 56.872 57.345 0.097 0.000 1.228 683 W CB 1.368 30.927 29.460 0.165 0.000 1.240 683 W HN 0.367 nan 8.180 nan 0.000 0.468 684 V N 7.756 127.412 119.914 -0.430 0.000 2.328 684 V HA 0.445 4.565 4.120 -0.001 0.000 0.278 684 V C 0.891 176.531 176.094 -0.756 0.000 1.021 684 V CA -0.749 61.339 62.300 -0.354 0.000 0.838 684 V CB 0.513 32.201 31.823 -0.225 0.000 0.999 684 V HN 0.742 nan 8.190 nan 0.000 0.447 685 G N 3.154 111.677 108.800 -0.461 0.000 2.491 685 G HA2 0.193 4.153 3.960 -0.001 0.000 0.242 685 G HA3 0.193 4.153 3.960 -0.001 0.000 0.242 685 G C 0.739 175.468 174.900 -0.286 0.000 1.266 685 G CA -0.302 44.554 45.100 -0.407 0.000 0.844 685 G HN 0.739 nan 8.290 nan 0.000 0.571 686 K N 0.259 120.477 120.400 -0.304 0.000 2.044 686 K HA -0.111 4.209 4.320 -0.001 0.000 0.210 686 K C 0.986 177.521 176.600 -0.108 0.000 1.049 686 K CA 1.644 57.807 56.287 -0.207 0.000 0.927 686 K CB 0.100 32.477 32.500 -0.205 0.000 0.713 686 K HN 0.477 nan 8.250 nan 0.000 0.443 687 D N 0.701 121.060 120.400 -0.069 0.000 2.336 687 D HA -0.011 4.628 4.640 -0.001 0.000 0.228 687 D C 0.464 176.764 176.300 0.001 0.000 1.120 687 D CA 0.132 54.118 54.000 -0.023 0.000 0.839 687 D CB 0.243 41.041 40.800 -0.004 0.000 0.932 687 D HN 0.161 nan 8.370 nan 0.000 0.509 688 S N -0.365 115.333 115.700 -0.004 0.000 2.655 688 S HA 0.363 4.833 4.470 -0.001 0.000 0.265 688 S C 0.263 174.877 174.600 0.023 0.000 1.240 688 S CA -0.638 57.580 58.200 0.030 0.000 0.986 688 S CB 1.861 65.089 63.200 0.047 0.000 0.985 688 S HN -0.031 nan 8.310 nan 0.000 0.562 689 Q N -0.313 119.515 119.800 0.046 0.000 2.297 689 Q HA 0.382 4.722 4.340 -0.001 0.000 0.269 689 Q C 0.627 176.647 176.000 0.034 0.000 1.051 689 Q CA -0.970 54.855 55.803 0.037 0.000 0.869 689 Q CB 1.088 29.854 28.738 0.047 0.000 1.346 689 Q HN 0.680 nan 8.270 nan 0.000 0.457 690 E N 1.109 121.319 120.200 0.017 0.000 2.110 690 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 690 E C 1.073 177.676 176.600 0.004 0.000 0.988 690 E CA 1.403 57.807 56.400 0.006 0.000 0.804 690 E CB 0.333 30.031 29.700 -0.004 0.000 0.745 690 E HN 0.566 nan 8.360 nan 0.000 0.458 691 E N 0.444 120.649 120.200 0.008 0.000 2.274 691 E HA -0.114 4.236 4.350 -0.001 0.000 0.194 691 E C 1.862 178.456 176.600 -0.010 0.000 0.996 691 E CA 0.639 57.030 56.400 -0.014 0.000 0.840 691 E CB 0.018 29.717 29.700 -0.002 0.000 0.772 691 E HN 0.315 nan 8.360 nan 0.000 0.491 692 E N 0.561 120.810 120.200 0.081 0.000 2.072 692 E HA -0.177 4.172 4.350 -0.001 0.000 0.190 692 E C 1.921 178.609 176.600 0.147 0.000 0.982 692 E CA 0.923 57.447 56.400 0.207 0.000 0.803 692 E CB 0.007 29.852 29.700 0.242 0.000 0.755 692 E HN 0.079 nan 8.360 nan 0.000 0.453 693 K N 0.568 121.017 120.400 0.081 0.000 2.026 693 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 693 K C 2.080 178.682 176.600 0.002 0.000 1.048 693 K CA 1.925 58.247 56.287 0.059 0.000 0.929 693 K CB -0.100 32.417 32.500 0.030 0.000 0.713 693 K HN 0.002 nan 8.250 nan 0.000 0.439 694 T N 1.396 115.922 114.554 -0.047 0.000 2.699 694 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 694 T C 1.504 176.101 174.700 -0.173 0.000 1.036 694 T CA 1.622 63.667 62.100 -0.090 0.000 1.147 694 T CB -0.169 68.643 68.868 -0.093 0.000 0.862 694 T HN 0.371 nan 8.240 nan 0.000 0.446 695 E N 0.765 120.761 120.200 -0.340 0.000 2.230 695 E HA 0.118 4.468 4.350 -0.001 0.000 0.192 695 E C 2.591 178.913 176.600 -0.464 0.000 0.987 695 E CA 0.656 56.657 56.400 -0.664 0.000 0.841 695 E CB -0.160 28.624 29.700 -1.527 0.000 0.783 695 E HN 0.501 nan 8.360 nan 0.000 0.481 696 A N 1.434 124.187 122.820 -0.113 0.000 1.933 696 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 696 A C 2.233 179.883 177.584 0.110 0.000 1.175 696 A CA 0.881 53.046 52.037 0.213 0.000 0.628 696 A CB -0.560 18.615 19.000 0.292 0.000 0.814 696 A HN 0.132 nan 8.150 nan 0.000 0.444 697 L N -0.773 120.468 121.223 0.030 0.000 2.093 697 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 697 L C 2.729 179.589 176.870 -0.016 0.000 1.085 697 L CA 1.658 56.507 54.840 0.016 0.000 0.755 697 L CB -0.694 41.361 42.059 -0.006 0.000 0.904 697 L HN 0.349 nan 8.230 nan 0.000 0.435 698 T N -1.325 113.191 114.554 -0.063 0.000 2.821 698 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 698 T C 2.125 176.789 174.700 -0.060 0.000 1.046 698 T CA 1.577 63.630 62.100 -0.078 0.000 1.139 698 T CB -0.054 68.736 68.868 -0.129 0.000 0.871 698 T HN 0.241 nan 8.240 nan 0.000 0.454 699 S N 1.209 116.897 115.700 -0.020 0.000 2.387 699 S HA 0.073 4.543 4.470 -0.001 0.000 0.226 699 S C 2.590 177.208 174.600 0.030 0.000 1.026 699 S CA 0.746 58.938 58.200 -0.014 0.000 0.972 699 S CB -0.473 62.814 63.200 0.144 0.000 0.814 699 S HN 0.575 nan 8.310 nan 0.000 0.477 700 A N 1.983 124.862 122.820 0.098 0.000 1.883 700 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 700 A C 2.021 179.630 177.584 0.042 0.000 1.186 700 A CA 2.022 54.127 52.037 0.113 0.000 0.624 700 A CB -0.575 18.478 19.000 0.088 0.000 0.822 700 A HN 0.485 nan 8.150 nan 0.000 0.444 701 K N -0.624 119.771 120.400 -0.007 0.000 2.057 701 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 701 K C 2.335 178.897 176.600 -0.063 0.000 1.049 701 K CA 1.501 57.763 56.287 -0.040 0.000 0.931 701 K CB -0.200 32.272 32.500 -0.047 0.000 0.714 701 K HN 0.423 nan 8.250 nan 0.000 0.440 702 R N -0.659 119.783 120.500 -0.097 0.000 2.096 702 R HA -0.144 4.196 4.340 -0.001 0.000 0.235 702 R C 1.955 178.150 176.300 -0.174 0.000 1.127 702 R CA 1.587 57.592 56.100 -0.159 0.000 0.968 702 R CB -0.241 29.918 30.300 -0.236 0.000 0.861 702 R HN 0.342 nan 8.270 nan 0.000 0.440 703 Y N 0.034 120.270 120.300 -0.107 0.000 2.242 703 Y HA -0.132 4.418 4.550 -0.001 0.000 0.291 703 Y C 2.137 177.944 175.900 -0.155 0.000 1.137 703 Y CA 1.028 59.051 58.100 -0.128 0.000 1.181 703 Y CB 0.079 38.439 38.460 -0.166 0.000 0.989 703 Y HN 0.039 nan 8.280 nan 0.000 0.527 704 I N -0.192 120.363 120.570 -0.026 0.000 2.394 704 I HA -0.237 3.932 4.170 -0.001 0.000 0.251 704 I C 1.432 177.463 176.117 -0.144 0.000 1.136 704 I CA 1.454 62.658 61.300 -0.161 0.000 1.425 704 I CB -0.177 37.732 38.000 -0.151 0.000 1.079 704 I HN 0.218 nan 8.210 nan 0.000 0.425 705 E N -0.220 119.927 120.200 -0.088 0.000 2.489 705 E HA -0.026 4.323 4.350 -0.001 0.000 0.193 705 E C 1.694 178.269 176.600 -0.042 0.000 1.057 705 E CA 0.204 56.563 56.400 -0.069 0.000 0.866 705 E CB 0.196 29.858 29.700 -0.062 0.000 0.916 705 E HN 0.373 nan 8.360 nan 0.000 0.500 706 T N 0.710 115.248 114.554 -0.026 0.000 2.770 706 T HA -0.114 4.236 4.350 -0.001 0.000 0.263 706 T C 0.799 175.527 174.700 0.047 0.000 1.039 706 T CA 1.169 63.279 62.100 0.016 0.000 1.142 706 T CB 0.044 68.952 68.868 0.067 0.000 0.868 706 T HN 0.014 nan 8.240 nan 0.000 0.435 707 D N 0.632 121.069 120.400 0.062 0.000 2.441 707 D HA 0.289 4.929 4.640 -0.001 0.000 0.287 707 D C -2.101 174.234 176.300 0.059 0.000 1.198 707 D CA -2.280 51.782 54.000 0.103 0.000 0.894 707 D CB 1.167 42.099 40.800 0.219 0.000 1.070 707 D HN 0.009 nan 8.370 nan 0.000 0.499 708 P HA -0.066 nan 4.420 nan 0.000 0.216 708 P C 1.349 178.662 177.300 0.020 0.000 1.153 708 P CA 1.126 64.217 63.100 -0.016 0.000 0.848 708 P CB 0.250 31.941 31.700 -0.016 0.000 0.787 709 A N 0.042 122.893 122.820 0.051 0.000 1.958 709 A HA -0.244 4.076 4.320 -0.001 0.000 0.221 709 A C 2.021 179.671 177.584 0.110 0.000 1.178 709 A CA 1.980 54.058 52.037 0.068 0.000 0.642 709 A CB -1.367 17.675 19.000 0.070 0.000 0.816 709 A HN 0.182 nan 8.150 nan 0.000 0.453 710 N N -0.473 118.333 118.700 0.176 0.000 2.322 710 N HA 0.064 4.804 4.740 -0.001 0.000 0.194 710 N C 0.336 176.095 175.510 0.414 0.000 1.126 710 N CA 0.396 53.627 53.050 0.301 0.000 0.845 710 N CB 0.187 38.911 38.487 0.395 0.000 0.976 710 N HN 0.816 nan 8.380 nan 0.000 0.475 711 R N -1.291 119.303 120.500 0.156 0.000 2.869 711 R HA 0.379 4.719 4.340 -0.001 0.000 0.263 711 R C -0.950 175.317 176.300 -0.055 0.000 1.066 711 R CA -0.792 55.304 56.100 -0.007 0.000 0.960 711 R CB 0.897 30.835 30.300 -0.604 0.000 1.221 711 R HN -0.247 nan 8.270 nan 0.000 0.474 712 D N 0.408 120.758 120.400 -0.084 0.000 2.414 712 D HA 0.016 4.656 4.640 -0.001 0.000 0.242 712 D C 0.618 176.873 176.300 -0.075 0.000 1.129 712 D CA -0.083 53.888 54.000 -0.049 0.000 0.885 712 D CB 1.104 41.884 40.800 -0.033 0.000 1.198 712 D HN 0.448 nan 8.370 nan 0.000 0.437 713 R N 2.657 123.132 120.500 -0.043 0.000 2.117 713 R HA -0.128 4.211 4.340 -0.001 0.000 0.243 713 R C 0.466 176.734 176.300 -0.055 0.000 1.143 713 R CA 1.229 57.303 56.100 -0.044 0.000 0.968 713 R CB -0.087 30.198 30.300 -0.024 0.000 0.863 713 R HN 0.344 nan 8.270 nan 0.000 0.444 714 R N 0.383 120.852 120.500 -0.051 0.000 3.050 714 R HA 0.184 4.524 4.340 -0.001 0.000 0.275 714 R C -1.069 175.190 176.300 -0.068 0.000 1.373 714 R CA 0.016 56.085 56.100 -0.051 0.000 1.612 714 R CB 1.022 31.303 30.300 -0.032 0.000 1.218 714 R HN -0.107 nan 8.270 nan 0.000 0.621 715 T N 4.451 118.945 114.554 -0.100 0.000 2.794 715 T HA 0.238 4.588 4.350 -0.001 0.000 0.304 715 T C -2.034 172.600 174.700 -0.111 0.000 0.973 715 T CA -1.277 60.746 62.100 -0.128 0.000 0.972 715 T CB 0.730 69.479 68.868 -0.197 0.000 0.952 715 T HN 0.241 nan 8.240 nan 0.000 0.509 716 P HA 0.371 nan 4.420 nan 0.000 0.275 716 P C -0.596 176.632 177.300 -0.120 0.000 1.228 716 P CA -0.477 62.566 63.100 -0.095 0.000 0.786 716 P CB 0.985 32.632 31.700 -0.087 0.000 0.927 717 I N 1.493 122.010 120.570 -0.089 0.000 2.354 717 I HA 0.254 4.423 4.170 -0.001 0.000 0.292 717 I C 0.228 176.309 176.117 -0.061 0.000 0.989 717 I CA -0.108 61.148 61.300 -0.074 0.000 1.188 717 I CB 1.594 39.577 38.000 -0.028 0.000 1.342 717 I HN 0.200 nan 8.210 nan 0.000 0.457 718 T N 5.562 120.074 114.554 -0.071 0.000 2.847 718 T HA 0.339 4.688 4.350 -0.001 0.000 0.291 718 T C -0.250 174.536 174.700 0.144 0.000 0.998 718 T CA -0.436 61.666 62.100 0.002 0.000 0.967 718 T CB 1.375 70.192 68.868 -0.086 0.000 0.954 718 T HN 0.128 nan 8.240 nan 0.000 0.441 719 V N 5.011 124.992 119.914 0.111 0.000 2.488 719 V HA 0.440 4.559 4.120 -0.001 0.000 0.277 719 V C 0.518 176.673 176.094 0.101 0.000 1.046 719 V CA -0.429 61.938 62.300 0.111 0.000 0.986 719 V CB 0.725 32.578 31.823 0.050 0.000 0.989 719 V HN 0.742 nan 8.190 nan 0.000 0.475 720 V N 2.958 122.915 119.914 0.072 0.000 2.864 720 V HA 0.715 4.835 4.120 -0.001 0.000 0.314 720 V C -0.517 175.439 176.094 -0.229 0.000 1.073 720 V CA -1.059 61.213 62.300 -0.046 0.000 0.956 720 V CB 2.128 33.880 31.823 -0.119 0.000 1.023 720 V HN 0.745 nan 8.190 nan 0.000 0.435 721 K N 2.334 122.608 120.400 -0.210 0.000 2.164 721 K HA 0.384 4.704 4.320 -0.001 0.000 0.258 721 K C -0.394 175.882 176.600 -0.539 0.000 0.951 721 K CA -0.600 55.481 56.287 -0.343 0.000 0.844 721 K CB 2.098 34.578 32.500 -0.034 0.000 1.099 721 K HN 0.949 nan 8.250 nan 0.000 0.435 722 Q N 0.464 119.683 119.800 -0.968 0.000 2.398 722 Q HA -0.136 4.204 4.340 -0.001 0.000 0.329 722 Q C 0.684 176.312 176.000 -0.621 0.000 1.079 722 Q CA 1.779 57.043 55.803 -0.898 0.000 1.041 722 Q CB -0.032 28.086 28.738 -1.032 0.000 1.084 722 Q HN 0.915 nan 8.270 nan 0.000 0.386 723 G N 3.570 112.174 108.800 -0.326 0.000 2.225 723 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.254 723 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.254 723 G C 0.140 174.770 174.900 -0.450 0.000 0.988 723 G CA 0.255 45.157 45.100 -0.331 0.000 0.625 723 G HN 0.667 nan 8.290 nan 0.000 0.527 724 F N 1.433 121.417 119.950 0.057 0.000 2.841 724 F HA 0.445 4.972 4.527 -0.001 0.000 0.358 724 F C 0.425 176.226 175.800 0.002 0.000 1.261 724 F CA -0.790 57.226 58.000 0.026 0.000 1.233 724 F CB 0.779 39.760 39.000 -0.033 0.000 1.008 724 F HN -0.004 nan 8.300 nan 0.000 0.507 725 E N 3.272 123.563 120.200 0.152 0.000 2.316 725 E HA 0.174 4.524 4.350 -0.001 0.000 0.275 725 E C -2.112 174.508 176.600 0.033 0.000 1.029 725 E CA -1.720 54.682 56.400 0.005 0.000 0.871 725 E CB 0.276 29.969 29.700 -0.010 0.000 1.022 725 E HN 0.030 nan 8.360 nan 0.000 0.418 726 P HA 0.120 nan 4.420 nan 0.000 0.276 726 P C -2.242 175.085 177.300 0.045 0.000 1.244 726 P CA -1.628 61.517 63.100 0.075 0.000 0.801 726 P CB 0.755 32.540 31.700 0.142 0.000 1.006 727 P HA -0.167 nan 4.420 nan 0.000 0.219 727 P C 1.689 178.994 177.300 0.008 0.000 1.146 727 P CA 1.671 64.761 63.100 -0.016 0.000 0.808 727 P CB -0.338 31.353 31.700 -0.016 0.000 0.779 728 S N -1.883 113.877 115.700 0.101 0.000 2.419 728 S HA -0.168 4.302 4.470 -0.001 0.000 0.233 728 S C 1.837 176.559 174.600 0.203 0.000 1.016 728 S CA 0.673 58.985 58.200 0.186 0.000 0.974 728 S CB -1.573 61.836 63.200 0.349 0.000 0.786 728 S HN 0.122 nan 8.310 nan 0.000 0.492 729 F N 2.081 121.954 119.950 -0.128 0.000 2.179 729 F HA 0.160 4.687 4.527 -0.001 0.000 0.292 729 F C 2.213 177.978 175.800 -0.057 0.000 1.089 729 F CA 0.770 58.572 58.000 -0.329 0.000 1.295 729 F CB -0.261 38.360 39.000 -0.632 0.000 1.041 729 F HN 0.027 nan 8.300 nan 0.000 0.487 730 V N 0.667 120.565 119.914 -0.027 0.000 2.490 730 V HA -0.246 3.874 4.120 -0.001 0.000 0.250 730 V C 2.688 178.714 176.094 -0.112 0.000 1.061 730 V CA 1.916 64.001 62.300 -0.358 0.000 1.064 730 V CB -1.620 29.753 31.823 -0.750 0.000 0.670 730 V HN 0.581 nan 8.190 nan 0.000 0.461 731 G N -1.576 107.120 108.800 -0.174 0.000 2.498 731 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.219 731 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.219 731 G C 1.180 175.852 174.900 -0.380 0.000 1.119 731 G CA 0.231 45.173 45.100 -0.264 0.000 0.766 731 G HN 0.670 nan 8.290 nan 0.000 0.552 732 W N -0.607 120.625 121.300 -0.114 0.000 3.180 732 W HA 0.424 5.083 4.660 -0.001 0.000 0.254 732 W C 0.073 176.322 176.519 -0.449 0.000 1.318 732 W CA -1.103 56.060 57.345 -0.302 0.000 1.608 732 W CB 0.113 29.285 29.460 -0.479 0.000 1.124 732 W HN -0.100 nan 8.180 nan 0.000 0.694 733 F N 0.407 120.391 119.950 0.058 0.000 2.440 733 F HA 0.358 4.885 4.527 -0.001 0.000 0.328 733 F C 0.109 175.966 175.800 0.095 0.000 1.070 733 F CA -1.383 56.674 58.000 0.096 0.000 1.011 733 F CB 0.583 39.709 39.000 0.209 0.000 1.226 733 F HN -0.473 nan 8.300 nan 0.000 0.491 734 L N 2.714 124.084 121.223 0.245 0.000 2.314 734 L HA 0.678 5.018 4.340 -0.001 0.000 0.275 734 L C -0.009 176.946 176.870 0.142 0.000 1.068 734 L CA -0.123 54.800 54.840 0.140 0.000 0.894 734 L CB -0.318 41.785 42.059 0.074 0.000 1.275 734 L HN 0.733 nan 8.230 nan 0.000 0.432 735 G N 3.131 112.033 108.800 0.170 0.000 2.767 735 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.686 735 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.686 735 G C -1.444 173.598 174.900 0.237 0.000 1.213 735 G CA -0.154 45.041 45.100 0.159 0.000 0.803 735 G HN 0.920 nan 8.290 nan 0.000 0.603 736 W N 3.387 124.672 121.300 -0.025 0.000 3.544 736 W HA 0.488 5.148 4.660 -0.001 0.000 0.326 736 W C -1.729 174.742 176.519 -0.080 0.000 1.137 736 W CA -0.878 56.414 57.345 -0.087 0.000 1.252 736 W CB 2.010 31.448 29.460 -0.037 0.000 1.302 736 W HN 0.684 nan 8.180 nan 0.000 0.467 737 D N 3.303 123.467 120.400 -0.394 0.000 2.317 737 D HA 0.169 4.809 4.640 -0.001 0.000 0.234 737 D C 0.842 176.988 176.300 -0.257 0.000 1.112 737 D CA 0.180 54.044 54.000 -0.227 0.000 0.840 737 D CB 1.259 41.937 40.800 -0.204 0.000 1.078 737 D HN 0.204 nan 8.370 nan 0.000 0.486 738 D N 1.716 122.133 120.400 0.027 0.000 2.263 738 D HA -0.097 4.542 4.640 -0.001 0.000 0.208 738 D C 0.202 176.519 176.300 0.028 0.000 0.971 738 D CA 0.958 55.029 54.000 0.119 0.000 0.867 738 D CB 0.253 41.154 40.800 0.168 0.000 0.929 738 D HN 0.475 nan 8.370 nan 0.000 0.492 739 D N -0.921 119.454 120.400 -0.042 0.000 2.525 739 D HA -0.019 4.620 4.640 -0.001 0.000 0.229 739 D C 0.979 177.197 176.300 -0.136 0.000 1.202 739 D CA -0.243 53.728 54.000 -0.049 0.000 0.828 739 D CB -0.014 40.763 40.800 -0.038 0.000 1.008 739 D HN 0.296 nan 8.370 nan 0.000 0.493 740 Y N 0.131 120.164 120.300 -0.445 0.000 2.293 740 Y HA -0.136 4.413 4.550 -0.001 0.000 0.291 740 Y C 0.687 176.282 175.900 -0.508 0.000 1.137 740 Y CA 1.105 58.804 58.100 -0.669 0.000 1.202 740 Y CB 0.378 38.077 38.460 -1.269 0.000 0.990 740 Y HN -0.047 nan 8.280 nan 0.000 0.537 741 W N 0.000 121.250 121.300 -0.084 0.000 2.388 741 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 741 W CA 0.000 57.284 57.345 -0.101 0.000 1.226 741 W CB 0.000 29.462 29.460 0.003 0.000 1.126 741 W HN 0.000 nan 8.180 nan 0.000 0.535