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 2fh4_1_C DATA FIRST_RESID 414 DATA SEQUENCE DDGTGQKQIW RIEGSNKVPV DPATYGQFYG GDSYIILYNY XXXXXXGQII DATA SEQUENCE YNWQGAQSTQ DEVAASAILT AQLDEELGGT PVQSRVVQGK EPAHLMSLFG DATA SEQUENCE GKPMIIYKGG TSXXXXQTAP 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 0.000 176.200 176.300 -0.166 0.000 2.045 414 D CA 0.000 53.905 54.000 -0.158 0.000 0.868 414 D CB 0.000 40.678 40.800 -0.204 0.000 0.688 415 D N 0.807 121.144 120.400 -0.105 0.000 2.474 415 D HA 0.221 4.860 4.640 -0.001 0.000 0.213 415 D C 1.198 177.423 176.300 -0.127 0.000 1.120 415 D CA 0.745 54.676 54.000 -0.114 0.000 0.836 415 D CB 0.709 41.477 40.800 -0.053 0.000 1.019 415 D HN 0.766 nan 8.370 nan 0.000 0.507 416 G N 0.713 109.470 108.800 -0.072 0.000 2.141 416 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.195 416 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.195 416 G C 0.751 175.739 174.900 0.146 0.000 1.012 416 G CA 0.583 45.642 45.100 -0.069 0.000 0.696 416 G HN 0.538 nan 8.290 nan 0.000 0.508 417 T N -2.557 112.159 114.554 0.269 0.000 2.975 417 T HA 0.534 4.883 4.350 -0.001 0.000 0.257 417 T C 1.690 176.511 174.700 0.201 0.000 1.003 417 T CA 1.164 63.381 62.100 0.195 0.000 0.932 417 T CB 0.844 69.768 68.868 0.094 0.000 1.087 417 T HN 1.343 nan 8.240 nan 0.000 0.512 418 G N 1.025 109.936 108.800 0.185 0.000 2.647 418 G HA2 0.295 4.255 3.960 -0.001 0.000 0.271 418 G HA3 0.295 4.255 3.960 -0.001 0.000 0.271 418 G C -0.322 174.523 174.900 -0.091 0.000 1.300 418 G CA -0.550 44.498 45.100 -0.086 0.000 0.997 418 G HN 0.357 nan 8.290 nan 0.000 0.533 419 Q N 0.103 119.810 119.800 -0.155 0.000 2.300 419 Q HA 0.150 4.489 4.340 -0.001 0.000 0.280 419 Q C 0.017 176.019 176.000 0.004 0.000 1.033 419 Q CA 0.563 56.336 55.803 -0.050 0.000 0.903 419 Q CB 0.659 29.367 28.738 -0.051 0.000 1.195 419 Q HN 0.613 nan 8.270 nan 0.000 0.386 420 K N 2.858 123.353 120.400 0.158 0.000 2.513 420 K HA 0.430 4.750 4.320 -0.001 0.000 0.251 420 K C -1.230 175.523 176.600 0.256 0.000 0.939 420 K CA -0.666 55.793 56.287 0.287 0.000 0.793 420 K CB 1.609 34.395 32.500 0.476 0.000 1.241 420 K HN 0.474 nan 8.250 nan 0.000 0.431 421 Q N 3.125 123.006 119.800 0.134 0.000 2.377 421 Q HA 0.548 4.888 4.340 -0.001 0.000 0.271 421 Q C -0.882 174.910 176.000 -0.346 0.000 1.077 421 Q CA -0.949 54.781 55.803 -0.122 0.000 0.820 421 Q CB 2.736 31.166 28.738 -0.514 0.000 1.347 421 Q HN 0.579 nan 8.270 nan 0.000 0.444 422 I N 1.329 121.494 120.570 -0.675 0.000 2.447 422 I HA 0.430 4.599 4.170 -0.001 0.000 0.287 422 I C -0.787 175.069 176.117 -0.434 0.000 1.023 422 I CA -0.697 60.278 61.300 -0.542 0.000 1.083 422 I CB 1.257 38.685 38.000 -0.953 0.000 1.245 422 I HN 0.389 nan 8.210 nan 0.000 0.434 423 W N 4.984 126.359 121.300 0.125 0.000 2.647 423 W HA 0.553 5.213 4.660 -0.001 0.000 0.353 423 W C 0.051 176.643 176.519 0.122 0.000 1.080 423 W CA -0.749 56.670 57.345 0.124 0.000 1.208 423 W CB 2.034 31.554 29.460 0.099 0.000 1.396 423 W HN 0.355 nan 8.180 nan 0.000 0.573 424 R N 1.337 121.948 120.500 0.186 0.000 2.604 424 R HA 0.520 4.859 4.340 -0.001 0.000 0.287 424 R C -0.941 175.331 176.300 -0.047 0.000 0.970 424 R CA -0.770 55.190 56.100 -0.233 0.000 0.946 424 R CB 1.124 31.188 30.300 -0.393 0.000 1.127 424 R HN 0.411 nan 8.270 nan 0.000 0.473 425 I N 3.691 124.206 120.570 -0.091 0.000 2.301 425 I HA 0.126 4.295 4.170 -0.001 0.000 0.292 425 I C -0.159 175.942 176.117 -0.027 0.000 1.046 425 I CA 0.377 61.670 61.300 -0.012 0.000 1.282 425 I CB 1.159 39.171 38.000 0.019 0.000 1.409 425 I HN 0.441 nan 8.210 nan 0.000 0.484 426 E N 4.826 125.022 120.200 -0.006 0.000 2.183 426 E HA 0.579 4.928 4.350 -0.001 0.000 0.271 426 E C 0.745 177.345 176.600 -0.001 0.000 0.919 426 E CA -0.480 55.916 56.400 -0.006 0.000 0.781 426 E CB 1.688 31.389 29.700 0.003 0.000 1.140 426 E HN 0.717 nan 8.360 nan 0.000 0.402 427 G N 2.860 111.657 108.800 -0.005 0.000 2.684 427 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.332 427 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.332 427 G C 0.547 175.445 174.900 -0.005 0.000 1.306 427 G CA 0.674 45.771 45.100 -0.004 0.000 1.002 427 G HN 0.789 nan 8.290 nan 0.000 0.545 428 S N 0.891 116.587 115.700 -0.006 0.000 2.481 428 S HA 0.562 5.031 4.470 -0.001 0.000 0.243 428 S C 0.201 174.792 174.600 -0.015 0.000 1.152 428 S CA 0.107 58.301 58.200 -0.010 0.000 1.168 428 S CB 0.012 63.205 63.200 -0.011 0.000 0.835 428 S HN 0.688 nan 8.310 nan 0.000 0.474 429 N N 1.844 120.537 118.700 -0.011 0.000 2.525 429 N HA 0.386 5.126 4.740 -0.001 0.000 0.270 429 N C -1.643 173.863 175.510 -0.007 0.000 1.321 429 N CA -0.695 52.346 53.050 -0.014 0.000 0.797 429 N CB 2.175 40.664 38.487 0.002 0.000 1.529 429 N HN 0.557 nan 8.380 nan 0.000 0.491 430 K N -0.446 119.937 120.400 -0.027 0.000 2.339 430 K HA 0.612 4.932 4.320 -0.001 0.000 0.264 430 K C -1.073 175.641 176.600 0.191 0.000 0.986 430 K CA -0.677 55.627 56.287 0.028 0.000 0.866 430 K CB 1.391 33.800 32.500 -0.150 0.000 1.103 430 K HN 0.063 nan 8.250 nan 0.000 0.441 431 V N 4.652 124.722 119.914 0.259 0.000 2.370 431 V HA 0.289 4.408 4.120 -0.001 0.000 0.283 431 V C -2.223 174.068 176.094 0.328 0.000 1.023 431 V CA -2.324 60.131 62.300 0.258 0.000 0.857 431 V CB 1.227 33.129 31.823 0.131 0.000 0.985 431 V HN 0.771 nan 8.190 nan 0.000 0.443 432 P HA 0.117 nan 4.420 nan 0.000 0.267 432 P C -0.441 176.908 177.300 0.082 0.000 1.205 432 P CA 0.058 63.196 63.100 0.063 0.000 0.765 432 P CB 0.514 32.241 31.700 0.046 0.000 0.828 433 V N 3.314 123.284 119.914 0.094 0.000 2.546 433 V HA 0.063 4.182 4.120 -0.001 0.000 0.284 433 V C 0.864 177.124 176.094 0.277 0.000 1.050 433 V CA -0.370 62.044 62.300 0.191 0.000 0.981 433 V CB 0.715 32.612 31.823 0.125 0.000 0.990 433 V HN 0.528 nan 8.190 nan 0.000 0.474 434 D N 6.606 127.090 120.400 0.140 0.000 2.433 434 D HA 0.007 4.646 4.640 -0.001 0.000 0.274 434 D C -1.493 174.783 176.300 -0.039 0.000 1.344 434 D CA -1.343 52.678 54.000 0.035 0.000 0.989 434 D CB 1.315 42.131 40.800 0.026 0.000 1.116 434 D HN 0.274 nan 8.370 nan 0.000 0.533 435 P HA -0.133 nan 4.420 nan 0.000 0.222 435 P C 0.820 177.873 177.300 -0.411 0.000 1.142 435 P CA 1.106 63.664 63.100 -0.904 0.000 0.788 435 P CB 0.213 31.422 31.700 -0.819 0.000 0.767 436 A N -0.563 122.139 122.820 -0.196 0.000 1.929 436 A HA -0.095 4.225 4.320 -0.001 0.000 0.216 436 A C 1.925 179.465 177.584 -0.074 0.000 1.176 436 A CA 1.991 53.961 52.037 -0.112 0.000 0.628 436 A CB -1.500 17.451 19.000 -0.081 0.000 0.816 436 A HN 0.319 nan 8.150 nan 0.000 0.444 437 T N -4.021 110.505 114.554 -0.046 0.000 3.145 437 T HA 0.261 4.611 4.350 -0.001 0.000 0.255 437 T C 0.198 174.836 174.700 -0.103 0.000 1.039 437 T CA -0.437 61.623 62.100 -0.067 0.000 0.928 437 T CB -0.734 68.109 68.868 -0.041 0.000 1.029 437 T HN 0.352 nan 8.240 nan 0.000 0.554 438 Y N 1.821 121.963 120.300 -0.264 0.000 2.802 438 Y HA 0.278 4.828 4.550 -0.001 0.000 0.333 438 Y C 1.784 177.355 175.900 -0.547 0.000 1.244 438 Y CA 0.695 58.594 58.100 -0.336 0.000 1.558 438 Y CB 0.157 38.543 38.460 -0.122 0.000 1.233 438 Y HN 0.508 nan 8.280 nan 0.000 0.547 439 G N 1.865 110.058 108.800 -1.011 0.000 3.033 439 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.196 439 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.196 439 G C -0.342 173.867 174.900 -1.151 0.000 1.078 439 G CA -0.402 43.746 45.100 -1.587 0.000 0.805 439 G HN 0.517 nan 8.290 nan 0.000 0.472 440 Q N 0.444 119.708 119.800 -0.893 0.000 2.221 440 Q HA 0.789 5.128 4.340 -0.001 0.000 0.242 440 Q C -1.085 174.248 176.000 -1.111 0.000 0.940 440 Q CA -0.306 55.037 55.803 -0.767 0.000 0.896 440 Q CB 1.802 30.215 28.738 -0.541 0.000 1.226 440 Q HN 0.415 nan 8.270 nan 0.000 0.463 441 F N -0.690 118.820 119.950 -0.734 0.000 2.645 441 F HA 0.374 4.901 4.527 -0.001 0.000 0.310 441 F C -1.251 174.391 175.800 -0.264 0.000 1.102 441 F CA -1.027 56.594 58.000 -0.631 0.000 0.952 441 F CB 1.429 39.805 39.000 -1.039 0.000 1.326 441 F HN 0.382 nan 8.300 nan 0.000 0.456 442 Y N 0.459 121.080 120.300 0.536 0.000 2.326 442 Y HA 0.423 4.972 4.550 -0.001 0.000 0.337 442 Y C 1.186 177.372 175.900 0.477 0.000 1.023 442 Y CA -0.436 57.948 58.100 0.473 0.000 1.143 442 Y CB 1.688 40.400 38.460 0.420 0.000 1.183 442 Y HN 0.775 nan 8.280 nan 0.000 0.485 443 G N 1.747 110.845 108.800 0.495 0.000 2.509 443 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.218 443 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.218 443 G C 1.563 176.618 174.900 0.258 0.000 1.124 443 G CA 0.786 46.094 45.100 0.347 0.000 0.776 443 G HN 0.896 nan 8.290 nan 0.000 0.547 444 G N -0.633 108.329 108.800 0.270 0.000 2.985 444 G HA2 0.219 4.179 3.960 -0.001 0.000 0.209 444 G HA3 0.219 4.179 3.960 -0.001 0.000 0.209 444 G C 0.122 175.113 174.900 0.151 0.000 1.165 444 G CA -0.034 45.159 45.100 0.156 0.000 0.776 444 G HN 0.337 nan 8.290 nan 0.000 0.541 445 D N -0.555 120.001 120.400 0.261 0.000 2.497 445 D HA 0.534 5.173 4.640 -0.001 0.000 0.243 445 D C -0.690 175.790 176.300 0.301 0.000 1.039 445 D CA -0.269 53.859 54.000 0.214 0.000 1.052 445 D CB 1.836 42.731 40.800 0.158 0.000 1.344 445 D HN -0.061 nan 8.370 nan 0.000 0.553 446 S N -0.376 115.449 115.700 0.208 0.000 2.568 446 S HA 0.611 5.081 4.470 -0.001 0.000 0.302 446 S C -1.056 173.735 174.600 0.319 0.000 1.082 446 S CA -0.619 57.777 58.200 0.327 0.000 1.009 446 S CB 1.001 64.302 63.200 0.169 0.000 1.069 446 S HN 0.297 nan 8.310 nan 0.000 0.500 447 Y N 0.305 120.873 120.300 0.446 0.000 2.630 447 Y HA 0.682 5.231 4.550 -0.001 0.000 0.337 447 Y C -0.232 175.895 175.900 0.378 0.000 1.051 447 Y CA -1.131 57.224 58.100 0.426 0.000 1.121 447 Y CB 1.073 39.849 38.460 0.527 0.000 1.299 447 Y HN 0.455 nan 8.280 nan 0.000 0.498 448 I N 2.343 123.243 120.570 0.550 0.000 2.499 448 I HA 0.398 4.568 4.170 -0.001 0.000 0.288 448 I C -1.238 175.214 176.117 0.558 0.000 1.048 448 I CA -0.350 61.235 61.300 0.475 0.000 1.062 448 I CB 1.679 39.885 38.000 0.343 0.000 1.238 448 I HN 0.344 nan 8.210 nan 0.000 0.426 449 I N 6.957 127.809 120.570 0.469 0.000 2.355 449 I HA 0.320 4.489 4.170 -0.001 0.000 0.288 449 I C -0.782 175.574 176.117 0.398 0.000 0.999 449 I CA -0.663 60.886 61.300 0.416 0.000 1.163 449 I CB 1.696 39.925 38.000 0.383 0.000 1.316 449 I HN 0.333 nan 8.210 nan 0.000 0.454 450 L N 8.533 130.026 121.223 0.450 0.000 2.275 450 L HA 0.490 4.829 4.340 -0.001 0.000 0.288 450 L C -1.448 175.619 176.870 0.327 0.000 1.046 450 L CA -0.115 54.942 54.840 0.361 0.000 0.805 450 L CB 0.863 43.202 42.059 0.466 0.000 1.193 450 L HN 0.482 nan 8.230 nan 0.000 0.426 451 Y N 4.215 124.573 120.300 0.098 0.000 2.457 451 Y HA 0.546 5.095 4.550 -0.001 0.000 0.343 451 Y C -1.225 174.686 175.900 0.018 0.000 0.994 451 Y CA -0.881 57.283 58.100 0.107 0.000 1.031 451 Y CB 1.689 40.260 38.460 0.185 0.000 1.246 451 Y HN 0.764 nan 8.280 nan 0.000 0.449 452 N N 5.360 123.708 118.700 -0.587 0.000 2.407 452 N HA 0.412 5.151 4.740 -0.001 0.000 0.277 452 N C -1.646 173.564 175.510 -0.500 0.000 0.995 452 N CA -0.590 52.162 53.050 -0.497 0.000 0.903 452 N CB 1.359 39.685 38.487 -0.269 0.000 1.218 452 N HN 0.541 nan 8.380 nan 0.000 0.487 461 Q N 0.924 120.315 119.800 -0.681 0.000 2.462 461 Q HA 0.765 5.105 4.340 -0.001 0.000 0.285 461 Q C -1.108 174.735 176.000 -0.263 0.000 1.035 461 Q CA -1.014 54.465 55.803 -0.540 0.000 0.799 461 Q CB 3.283 31.863 28.738 -0.263 0.000 1.452 461 Q HN 0.543 nan 8.270 nan 0.000 0.404 462 I N 1.134 121.626 120.570 -0.130 0.000 2.647 462 I HA 0.540 4.710 4.170 -0.001 0.000 0.295 462 I C -1.701 174.315 176.117 -0.169 0.000 1.078 462 I CA -1.250 59.958 61.300 -0.153 0.000 1.048 462 I CB 1.545 39.397 38.000 -0.246 0.000 1.239 462 I HN 0.679 nan 8.210 nan 0.000 0.421 463 I N 7.564 128.033 120.570 -0.168 0.000 2.354 463 I HA 0.259 4.428 4.170 -0.001 0.000 0.286 463 I C -1.253 174.809 176.117 -0.092 0.000 1.007 463 I CA -0.517 60.746 61.300 -0.062 0.000 1.167 463 I CB 0.854 38.856 38.000 0.004 0.000 1.320 463 I HN 0.412 nan 8.210 nan 0.000 0.458 464 Y N 4.511 124.884 120.300 0.122 0.000 2.350 464 Y HA 0.200 4.749 4.550 -0.001 0.000 0.340 464 Y C 0.697 176.699 175.900 0.170 0.000 1.006 464 Y CA -0.650 57.523 58.100 0.121 0.000 1.166 464 Y CB 0.413 38.942 38.460 0.114 0.000 1.168 464 Y HN 0.467 nan 8.280 nan 0.000 0.502 465 N N 4.283 123.156 118.700 0.288 0.000 2.482 465 N HA -0.012 4.727 4.740 -0.001 0.000 0.242 465 N C -1.484 174.185 175.510 0.266 0.000 1.100 465 N CA -0.506 52.692 53.050 0.247 0.000 0.946 465 N CB 0.027 38.600 38.487 0.142 0.000 1.227 465 N HN 0.716 nan 8.380 nan 0.000 0.508 466 W N 5.083 126.464 121.300 0.135 0.000 2.308 466 W HA 0.278 4.937 4.660 -0.001 0.000 0.311 466 W C -0.312 176.252 176.519 0.076 0.000 1.088 466 W CA -0.728 56.638 57.345 0.034 0.000 1.309 466 W CB 0.584 29.987 29.460 -0.095 0.000 1.229 466 W HN 0.367 nan 8.180 nan 0.000 0.427 467 Q N 6.153 125.687 119.800 -0.444 0.000 2.325 467 Q HA 0.428 4.767 4.340 -0.001 0.000 0.262 467 Q C 0.262 175.739 176.000 -0.870 0.000 0.968 467 Q CA -0.601 54.964 55.803 -0.397 0.000 0.877 467 Q CB 1.323 29.938 28.738 -0.205 0.000 1.253 467 Q HN 0.705 nan 8.270 nan 0.000 0.448 468 G N 2.134 110.563 108.800 -0.619 0.000 2.484 468 G HA2 0.230 4.190 3.960 -0.001 0.000 0.235 468 G HA3 0.230 4.190 3.960 -0.001 0.000 0.235 468 G C 0.822 175.528 174.900 -0.322 0.000 1.282 468 G CA 0.221 44.998 45.100 -0.538 0.000 0.857 468 G HN 0.861 nan 8.290 nan 0.000 0.571 469 A N 1.222 123.894 122.820 -0.247 0.000 2.125 469 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 469 A C 2.066 179.612 177.584 -0.064 0.000 1.156 469 A CA 1.617 53.568 52.037 -0.143 0.000 0.671 469 A CB -0.045 18.901 19.000 -0.089 0.000 0.794 469 A HN 0.575 nan 8.150 nan 0.000 0.459 470 Q N -0.815 118.967 119.800 -0.030 0.000 2.217 470 Q HA 0.244 4.584 4.340 -0.001 0.000 0.217 470 Q C 0.680 176.673 176.000 -0.012 0.000 0.844 470 Q CA 0.108 55.904 55.803 -0.011 0.000 0.957 470 Q CB 0.460 29.210 28.738 0.019 0.000 1.127 470 Q HN 0.412 nan 8.270 nan 0.000 0.503 471 S N 1.326 117.016 115.700 -0.017 0.000 2.558 471 S HA 0.042 4.511 4.470 -0.001 0.000 0.293 471 S C 0.241 174.829 174.600 -0.020 0.000 1.292 471 S CA -0.035 58.163 58.200 -0.003 0.000 1.063 471 S CB 0.258 63.451 63.200 -0.012 0.000 0.831 471 S HN 0.440 nan 8.310 nan 0.000 0.499 472 T N 2.945 117.493 114.554 -0.010 0.000 2.851 472 T HA 0.233 4.583 4.350 -0.001 0.000 0.298 472 T C 1.102 175.789 174.700 -0.021 0.000 0.977 472 T CA -0.398 61.690 62.100 -0.020 0.000 1.126 472 T CB 1.141 70.000 68.868 -0.015 0.000 0.916 472 T HN 0.743 nan 8.240 nan 0.000 0.529 473 Q N 2.328 122.112 119.800 -0.027 0.000 2.195 473 Q HA -0.356 3.983 4.340 -0.001 0.000 0.220 473 Q C 1.534 177.524 176.000 -0.016 0.000 1.070 473 Q CA 3.203 58.992 55.803 -0.024 0.000 0.945 473 Q CB -0.603 28.121 28.738 -0.024 0.000 1.085 473 Q HN 0.976 nan 8.270 nan 0.000 0.452 474 D N -1.182 119.210 120.400 -0.014 0.000 2.277 474 D HA -0.098 4.542 4.640 -0.001 0.000 0.208 474 D C 1.392 177.689 176.300 -0.006 0.000 0.962 474 D CA 1.155 55.149 54.000 -0.009 0.000 0.865 474 D CB -0.509 40.286 40.800 -0.010 0.000 0.939 474 D HN 0.591 nan 8.370 nan 0.000 0.510 475 E N 0.271 120.468 120.200 -0.004 0.000 2.153 475 E HA -0.109 4.241 4.350 -0.001 0.000 0.194 475 E C 2.049 178.653 176.600 0.008 0.000 0.988 475 E CA 0.721 57.124 56.400 0.004 0.000 0.811 475 E CB 0.213 29.920 29.700 0.011 0.000 0.746 475 E HN 0.131 nan 8.360 nan 0.000 0.466 476 V N 1.027 120.941 119.914 -0.000 0.000 2.229 476 V HA -0.255 3.864 4.120 -0.001 0.000 0.243 476 V C 2.340 178.435 176.094 0.002 0.000 1.042 476 V CA 1.862 64.161 62.300 -0.001 0.000 1.000 476 V CB -0.898 30.916 31.823 -0.016 0.000 0.637 476 V HN 0.334 nan 8.190 nan 0.000 0.446 477 A N 0.114 122.932 122.820 -0.003 0.000 1.948 477 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 477 A C 2.405 179.988 177.584 -0.002 0.000 1.177 477 A CA 2.532 54.567 52.037 -0.003 0.000 0.636 477 A CB -0.933 18.064 19.000 -0.005 0.000 0.815 477 A HN 0.636 nan 8.150 nan 0.000 0.449 478 A N -0.099 122.720 122.820 -0.001 0.000 1.883 478 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 478 A C 2.520 180.104 177.584 0.000 0.000 1.186 478 A CA 2.476 54.512 52.037 -0.002 0.000 0.624 478 A CB -0.959 18.040 19.000 -0.002 0.000 0.822 478 A HN 1.118 nan 8.150 nan 0.000 0.444 479 S N -0.448 115.258 115.700 0.010 0.000 2.522 479 S HA 0.271 4.741 4.470 -0.001 0.000 0.227 479 S C 1.899 176.510 174.600 0.019 0.000 0.986 479 S CA 1.038 59.250 58.200 0.020 0.000 0.929 479 S CB -0.343 62.884 63.200 0.045 0.000 0.769 479 S HN 0.805 nan 8.310 nan 0.000 0.529 480 A N 2.637 125.465 122.820 0.012 0.000 1.877 480 A HA 0.080 4.399 4.320 -0.001 0.000 0.216 480 A C 2.159 179.743 177.584 -0.001 0.000 1.186 480 A CA 1.518 53.561 52.037 0.009 0.000 0.620 480 A CB -0.792 18.211 19.000 0.005 0.000 0.822 480 A HN 0.651 nan 8.150 nan 0.000 0.443 481 I N -0.777 119.789 120.570 -0.007 0.000 2.286 481 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 481 I C 2.418 178.520 176.117 -0.026 0.000 1.115 481 I CA 1.075 62.366 61.300 -0.015 0.000 1.392 481 I CB -0.644 37.346 38.000 -0.015 0.000 1.065 481 I HN 0.245 nan 8.210 nan 0.000 0.418 482 L N 0.537 121.743 121.223 -0.028 0.000 2.046 482 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 482 L C 2.705 179.539 176.870 -0.060 0.000 1.077 482 L CA 1.667 56.477 54.840 -0.051 0.000 0.747 482 L CB -0.592 41.439 42.059 -0.047 0.000 0.896 482 L HN 0.246 nan 8.230 nan 0.000 0.432 483 T N -0.678 113.860 114.554 -0.026 0.000 2.737 483 T HA -0.131 4.218 4.350 -0.001 0.000 0.265 483 T C 1.974 176.659 174.700 -0.027 0.000 1.038 483 T CA 1.135 63.225 62.100 -0.017 0.000 1.144 483 T CB -0.246 68.633 68.868 0.019 0.000 0.866 483 T HN 0.446 nan 8.240 nan 0.000 0.434 484 A N 1.205 124.012 122.820 -0.021 0.000 1.917 484 A HA -0.250 4.069 4.320 -0.001 0.000 0.219 484 A C 2.252 179.816 177.584 -0.034 0.000 1.182 484 A CA 1.986 54.010 52.037 -0.022 0.000 0.633 484 A CB -0.746 18.244 19.000 -0.017 0.000 0.819 484 A HN 0.533 nan 8.150 nan 0.000 0.448 485 Q N -1.357 118.415 119.800 -0.046 0.000 1.965 485 Q HA -0.140 4.199 4.340 -0.001 0.000 0.200 485 Q C 2.128 178.084 176.000 -0.073 0.000 0.981 485 Q CA 1.540 57.308 55.803 -0.059 0.000 0.834 485 Q CB -0.341 28.354 28.738 -0.072 0.000 0.900 485 Q HN 0.589 nan 8.270 nan 0.000 0.426 486 L N 1.306 122.469 121.223 -0.101 0.000 2.051 486 L HA -0.273 4.066 4.340 -0.001 0.000 0.214 486 L C 1.672 178.499 176.870 -0.071 0.000 1.076 486 L CA 2.424 57.192 54.840 -0.120 0.000 0.758 486 L CB -0.792 41.169 42.059 -0.162 0.000 0.890 486 L HN 0.267 nan 8.230 nan 0.000 0.433 487 D N -0.630 119.740 120.400 -0.051 0.000 2.087 487 D HA -0.244 4.396 4.640 -0.001 0.000 0.192 487 D C 2.071 178.350 176.300 -0.034 0.000 0.993 487 D CA 1.785 55.763 54.000 -0.036 0.000 0.828 487 D CB -0.162 40.622 40.800 -0.026 0.000 0.968 487 D HN 0.518 nan 8.370 nan 0.000 0.448 488 E N -0.045 120.135 120.200 -0.033 0.000 2.114 488 E HA -0.292 4.057 4.350 -0.001 0.000 0.199 488 E C 2.039 178.622 176.600 -0.029 0.000 1.008 488 E CA 1.194 57.577 56.400 -0.028 0.000 0.810 488 E CB -0.185 29.498 29.700 -0.028 0.000 0.739 488 E HN 0.482 nan 8.360 nan 0.000 0.456 489 E N -0.154 120.024 120.200 -0.037 0.000 2.171 489 E HA -0.196 4.154 4.350 -0.001 0.000 0.197 489 E C 1.104 177.688 176.600 -0.027 0.000 0.997 489 E CA 0.768 57.147 56.400 -0.035 0.000 0.810 489 E CB 0.218 29.889 29.700 -0.049 0.000 0.738 489 E HN 0.096 nan 8.360 nan 0.000 0.467 490 L N -0.788 120.418 121.223 -0.028 0.000 2.700 490 L HA 0.284 4.624 4.340 -0.001 0.000 0.234 490 L C 1.469 178.324 176.870 -0.025 0.000 1.156 490 L CA 1.031 55.855 54.840 -0.026 0.000 0.946 490 L CB -0.095 41.945 42.059 -0.031 0.000 1.216 490 L HN 0.377 nan 8.230 nan 0.000 0.493 491 G N 0.147 108.934 108.800 -0.022 0.000 2.317 491 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.227 491 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.227 491 G C 0.981 175.870 174.900 -0.018 0.000 1.042 491 G CA -0.018 45.071 45.100 -0.019 0.000 0.623 491 G HN 0.840 nan 8.290 nan 0.000 0.509 492 G N -1.336 107.452 108.800 -0.021 0.000 2.151 492 G HA2 0.153 4.112 3.960 -0.001 0.000 0.140 492 G HA3 0.153 4.112 3.960 -0.001 0.000 0.140 492 G C 1.246 176.135 174.900 -0.018 0.000 1.020 492 G CA 1.501 46.590 45.100 -0.018 0.000 0.688 492 G HN 2.069 nan 8.290 nan 0.000 0.500 493 T N -1.596 112.943 114.554 -0.024 0.000 3.014 493 T HA 0.264 4.614 4.350 -0.001 0.000 0.263 493 T C -0.441 174.237 174.700 -0.038 0.000 1.078 493 T CA 0.856 62.939 62.100 -0.027 0.000 1.135 493 T CB -0.322 68.526 68.868 -0.033 0.000 0.895 493 T HN 0.431 nan 8.240 nan 0.000 0.480 494 P HA 0.407 nan 4.420 nan 0.000 0.274 494 P C -0.627 176.647 177.300 -0.043 0.000 1.237 494 P CA -0.375 62.688 63.100 -0.062 0.000 0.793 494 P CB 1.125 32.788 31.700 -0.062 0.000 0.977 495 V N 2.785 122.672 119.914 -0.045 0.000 2.406 495 V HA 0.148 4.267 4.120 -0.001 0.000 0.272 495 V C 0.744 176.799 176.094 -0.064 0.000 1.043 495 V CA -0.195 62.086 62.300 -0.033 0.000 0.915 495 V CB 0.210 32.030 31.823 -0.005 0.000 0.988 495 V HN 0.496 nan 8.190 nan 0.000 0.466 496 Q N 2.476 122.253 119.800 -0.037 0.000 2.261 496 Q HA 0.565 4.904 4.340 -0.001 0.000 0.252 496 Q C -0.153 175.839 176.000 -0.013 0.000 0.915 496 Q CA -0.111 55.674 55.803 -0.029 0.000 0.915 496 Q CB 1.680 30.414 28.738 -0.007 0.000 1.204 496 Q HN 0.774 nan 8.270 nan 0.000 0.421 497 S N 2.800 118.505 115.700 0.009 0.000 2.737 497 S HA 0.313 4.783 4.470 -0.001 0.000 0.269 497 S C -1.291 173.399 174.600 0.151 0.000 1.150 497 S CA -0.748 57.499 58.200 0.079 0.000 1.077 497 S CB 0.715 63.975 63.200 0.099 0.000 1.075 497 S HN 0.622 nan 8.310 nan 0.000 0.476 498 R N 3.224 123.785 120.500 0.101 0.000 2.390 498 R HA 0.682 5.022 4.340 -0.001 0.000 0.291 498 R C -1.259 175.086 176.300 0.076 0.000 1.070 498 R CA -0.212 55.941 56.100 0.088 0.000 1.014 498 R CB 0.883 31.208 30.300 0.042 0.000 1.007 498 R HN 0.497 nan 8.270 nan 0.000 0.466 499 V N 5.741 125.688 119.914 0.055 0.000 2.668 499 V HA 0.246 4.365 4.120 -0.001 0.000 0.304 499 V C -0.409 175.573 176.094 -0.188 0.000 1.071 499 V CA -0.854 61.441 62.300 -0.009 0.000 0.894 499 V CB 1.816 33.677 31.823 0.063 0.000 1.008 499 V HN 0.649 nan 8.190 nan 0.000 0.425 500 V N 2.422 122.197 119.914 -0.232 0.000 2.834 500 V HA 0.614 4.734 4.120 -0.001 0.000 0.313 500 V C 0.151 175.987 176.094 -0.431 0.000 1.060 500 V CA -0.695 61.364 62.300 -0.403 0.000 0.989 500 V CB 1.637 33.309 31.823 -0.252 0.000 1.041 500 V HN 0.989 nan 8.190 nan 0.000 0.459 501 Q N 1.641 121.083 119.800 -0.596 0.000 2.269 501 Q HA 0.340 4.680 4.340 -0.001 0.000 0.300 501 Q C 1.202 177.151 176.000 -0.084 0.000 1.070 501 Q CA 1.454 57.073 55.803 -0.306 0.000 0.957 501 Q CB 0.016 28.589 28.738 -0.276 0.000 1.131 501 Q HN 1.980 nan 8.270 nan 0.000 0.377 502 G N 3.720 112.539 108.800 0.031 0.000 2.176 502 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.253 502 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.253 502 G C 0.303 175.190 174.900 -0.022 0.000 0.979 502 G CA 0.321 45.423 45.100 0.004 0.000 0.641 502 G HN 0.609 nan 8.290 nan 0.000 0.530 503 K N 0.618 120.999 120.400 -0.032 0.000 2.537 503 K HA 0.259 4.579 4.320 -0.001 0.000 0.206 503 K C 0.187 176.769 176.600 -0.030 0.000 1.041 503 K CA -0.043 56.219 56.287 -0.042 0.000 1.090 503 K CB 0.851 33.316 32.500 -0.058 0.000 0.833 503 K HN 0.525 nan 8.250 nan 0.000 0.493 504 E N 2.170 122.362 120.200 -0.014 0.000 2.360 504 E HA 0.121 4.470 4.350 -0.001 0.000 0.269 504 E C -2.421 174.136 176.600 -0.071 0.000 1.022 504 E CA -1.682 54.690 56.400 -0.048 0.000 0.887 504 E CB -0.008 29.660 29.700 -0.052 0.000 0.990 504 E HN -0.037 nan 8.360 nan 0.000 0.426 505 P HA 0.039 nan 4.420 nan 0.000 0.275 505 P C 0.108 177.376 177.300 -0.054 0.000 1.228 505 P CA -0.176 62.902 63.100 -0.036 0.000 0.786 505 P CB 0.990 32.704 31.700 0.024 0.000 0.927 506 A N 1.732 124.533 122.820 -0.032 0.000 2.042 506 A HA -0.292 4.028 4.320 -0.001 0.000 0.222 506 A C 2.031 179.580 177.584 -0.058 0.000 1.167 506 A CA 2.091 54.097 52.037 -0.052 0.000 0.649 506 A CB -1.763 17.209 19.000 -0.046 0.000 0.809 506 A HN 0.807 nan 8.150 nan 0.000 0.457 507 H N -0.933 118.074 119.070 -0.106 0.000 2.280 507 H HA -0.187 4.369 4.556 -0.001 0.000 0.294 507 H C 1.955 177.147 175.328 -0.227 0.000 1.064 507 H CA 1.955 57.936 56.048 -0.112 0.000 1.208 507 H CB -0.268 29.495 29.762 0.002 0.000 1.365 507 H HN 0.334 nan 8.280 nan 0.000 0.511 508 L N 0.207 121.412 121.223 -0.029 0.000 2.103 508 L HA -0.256 4.084 4.340 -0.001 0.000 0.215 508 L C 2.104 178.707 176.870 -0.444 0.000 1.080 508 L CA 1.793 56.380 54.840 -0.421 0.000 0.764 508 L CB -0.695 40.784 42.059 -0.967 0.000 0.890 508 L HN 0.490 nan 8.230 nan 0.000 0.435 509 M N -0.345 119.071 119.600 -0.307 0.000 2.080 509 M HA -0.159 4.321 4.480 -0.001 0.000 0.260 509 M C 2.503 178.616 176.300 -0.313 0.000 1.068 509 M CA 1.927 57.066 55.300 -0.269 0.000 1.109 509 M CB -1.812 30.705 32.600 -0.138 0.000 1.342 509 M HN 0.675 nan 8.290 nan 0.000 0.405 510 S N 0.180 115.721 115.700 -0.265 0.000 2.528 510 S HA -0.115 4.355 4.470 -0.001 0.000 0.244 510 S C 1.692 176.108 174.600 -0.307 0.000 0.982 510 S CA 0.719 58.772 58.200 -0.246 0.000 0.953 510 S CB -0.587 62.461 63.200 -0.252 0.000 0.754 510 S HN 0.300 nan 8.310 nan 0.000 0.529 511 L N 0.176 121.086 121.223 -0.521 0.000 2.313 511 L HA 0.339 4.678 4.340 -0.001 0.000 0.214 511 L C 1.318 177.921 176.870 -0.445 0.000 1.119 511 L CA 1.086 55.581 54.840 -0.574 0.000 0.809 511 L CB -0.874 40.727 42.059 -0.765 0.000 0.933 511 L HN 0.445 nan 8.230 nan 0.000 0.449 512 F N -0.678 119.248 119.950 -0.039 0.000 2.645 512 F HA 0.359 4.885 4.527 -0.001 0.000 0.300 512 F C 1.589 177.376 175.800 -0.022 0.000 1.115 512 F CA -0.103 57.883 58.000 -0.023 0.000 1.355 512 F CB -0.475 38.499 39.000 -0.042 0.000 1.026 512 F HN 0.094 nan 8.300 nan 0.000 0.536 513 G N 1.298 110.130 108.800 0.054 0.000 2.395 513 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.292 513 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.292 513 G C 1.130 176.050 174.900 0.034 0.000 0.953 513 G CA 0.455 45.572 45.100 0.028 0.000 1.207 513 G HN 1.063 nan 8.290 nan 0.000 0.503 514 G N -0.793 108.023 108.800 0.026 0.000 2.299 514 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.237 514 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.237 514 G C 0.679 175.602 174.900 0.038 0.000 1.027 514 G CA 0.784 45.896 45.100 0.021 0.000 0.619 514 G HN 0.930 nan 8.290 nan 0.000 0.513 515 K N 2.321 122.764 120.400 0.072 0.000 2.382 515 K HA 0.297 4.616 4.320 -0.001 0.000 0.275 515 K C -1.951 174.692 176.600 0.071 0.000 1.009 515 K CA -0.884 55.436 56.287 0.055 0.000 0.970 515 K CB 0.778 33.302 32.500 0.041 0.000 0.934 515 K HN 0.219 nan 8.250 nan 0.000 0.479 516 P HA -0.059 nan 4.420 nan 0.000 0.269 516 P C -0.436 176.850 177.300 -0.023 0.000 1.209 516 P CA 0.101 63.202 63.100 0.002 0.000 0.776 516 P CB 0.504 32.186 31.700 -0.030 0.000 0.876 517 M N 3.527 123.135 119.600 0.014 0.000 2.184 517 M HA 0.233 4.713 4.480 -0.001 0.000 0.351 517 M C -0.697 175.529 176.300 -0.124 0.000 1.395 517 M CA -0.074 55.191 55.300 -0.057 0.000 1.117 517 M CB -0.381 32.215 32.600 -0.006 0.000 1.708 517 M HN 0.206 nan 8.290 nan 0.000 0.468 518 I N 6.503 126.941 120.570 -0.219 0.000 2.354 518 I HA 0.346 4.515 4.170 -0.001 0.000 0.292 518 I C -0.562 175.326 176.117 -0.383 0.000 0.989 518 I CA -0.575 60.564 61.300 -0.267 0.000 1.188 518 I CB 1.383 39.181 38.000 -0.335 0.000 1.342 518 I HN 0.542 nan 8.210 nan 0.000 0.457 519 I N 7.227 127.632 120.570 -0.274 0.000 2.382 519 I HA 0.314 4.483 4.170 -0.001 0.000 0.285 519 I C -0.416 175.572 176.117 -0.215 0.000 1.007 519 I CA -0.676 60.498 61.300 -0.210 0.000 1.142 519 I CB 0.334 38.331 38.000 -0.005 0.000 1.289 519 I HN 0.442 nan 8.210 nan 0.000 0.453 520 Y N 3.927 124.233 120.300 0.010 0.000 2.316 520 Y HA 0.363 4.912 4.550 -0.001 0.000 0.324 520 Y C 1.031 177.014 175.900 0.138 0.000 1.267 520 Y CA -0.748 57.371 58.100 0.031 0.000 1.311 520 Y CB 1.136 39.594 38.460 -0.002 0.000 1.267 520 Y HN 0.388 nan 8.280 nan 0.000 0.516 521 K N 0.916 121.479 120.400 0.272 0.000 2.276 521 K HA 0.365 4.684 4.320 -0.001 0.000 0.259 521 K C 0.463 177.253 176.600 0.316 0.000 1.001 521 K CA 0.696 57.110 56.287 0.212 0.000 0.927 521 K CB 0.262 32.823 32.500 0.101 0.000 0.969 521 K HN 0.950 nan 8.250 nan 0.000 0.490 522 G N -0.146 108.775 108.800 0.201 0.000 2.750 522 G HA2 0.083 4.042 3.960 -0.001 0.000 0.228 522 G HA3 0.083 4.042 3.960 -0.001 0.000 0.228 522 G C 0.140 175.076 174.900 0.059 0.000 1.367 522 G CA -0.472 44.693 45.100 0.108 0.000 0.871 522 G HN 1.067 nan 8.290 nan 0.000 0.560 523 G N -3.230 105.486 108.800 -0.140 0.000 2.491 523 G HA2 0.557 4.516 3.960 -0.001 0.000 0.183 523 G HA3 0.557 4.516 3.960 -0.001 0.000 0.183 523 G C -0.298 174.511 174.900 -0.153 0.000 1.221 523 G CA 0.652 45.606 45.100 -0.244 0.000 0.996 523 G HN 1.762 nan 8.290 nan 0.000 0.474 524 T N 2.062 116.565 114.554 -0.086 0.000 2.997 524 T HA 0.547 4.896 4.350 -0.001 0.000 0.311 524 T C 1.003 175.681 174.700 -0.037 0.000 1.079 524 T CA 0.525 62.587 62.100 -0.063 0.000 0.982 524 T CB 0.217 69.058 68.868 -0.044 0.000 1.032 524 T HN 1.122 nan 8.240 nan 0.000 0.581 531 T N 0.041 114.506 114.554 -0.147 0.000 2.771 531 T HA 0.871 5.221 4.350 -0.001 0.000 0.290 531 T C 0.319 174.975 174.700 -0.073 0.000 1.005 531 T CA -0.206 61.839 62.100 -0.092 0.000 0.944 531 T CB 0.956 69.778 68.868 -0.075 0.000 1.147 531 T HN 0.786 nan 8.240 nan 0.000 0.534 532 A N 2.012 124.810 122.820 -0.036 0.000 2.274 532 A HA 0.622 4.942 4.320 -0.001 0.000 0.309 532 A C -2.005 175.583 177.584 0.007 0.000 1.226 532 A CA -1.671 50.357 52.037 -0.015 0.000 0.853 532 A CB -0.559 18.435 19.000 -0.010 0.000 1.146 532 A HN 0.805 nan 8.150 nan 0.000 0.518 533 P HA 0.290 nan 4.420 nan 0.000 0.264 533 P C 0.100 177.416 177.300 0.026 0.000 1.193 533 P CA 0.215 63.335 63.100 0.034 0.000 0.763 533 P CB 0.691 32.398 31.700 0.012 0.000 0.810 534 A N 3.001 125.843 122.820 0.037 0.000 2.313 534 A HA 0.306 4.626 4.320 -0.001 0.000 0.261 534 A C 1.682 179.284 177.584 0.031 0.000 1.090 534 A CA 0.181 52.236 52.037 0.029 0.000 0.807 534 A CB -0.027 18.991 19.000 0.030 0.000 1.055 534 A HN 0.600 nan 8.150 nan 0.000 0.492 535 S N -0.053 115.661 115.700 0.023 0.000 2.368 535 S HA -0.063 4.407 4.470 -0.001 0.000 0.225 535 S C 0.689 175.305 174.600 0.027 0.000 1.030 535 S CA 1.621 59.832 58.200 0.019 0.000 0.999 535 S CB -0.573 62.634 63.200 0.012 0.000 0.844 535 S HN 0.793 nan 8.310 nan 0.000 0.459 536 T N 3.689 118.264 114.554 0.035 0.000 2.791 536 T HA 0.619 4.968 4.350 -0.001 0.000 0.288 536 T C -0.368 174.373 174.700 0.067 0.000 0.999 536 T CA -0.911 61.215 62.100 0.044 0.000 0.952 536 T CB 1.436 70.321 68.868 0.029 0.000 0.938 536 T HN 0.567 nan 8.240 nan 0.000 0.444 537 R N 2.169 122.738 120.500 0.116 0.000 2.854 537 R HA 0.861 5.200 4.340 -0.001 0.000 0.271 537 R C -1.886 174.571 176.300 0.262 0.000 0.994 537 R CA -1.149 55.056 56.100 0.176 0.000 0.945 537 R CB 1.525 31.981 30.300 0.260 0.000 1.194 537 R HN 0.438 nan 8.270 nan 0.000 0.476 538 L N 1.429 122.763 121.223 0.185 0.000 2.401 538 L HA 0.641 4.981 4.340 -0.001 0.000 0.266 538 L C -1.881 175.062 176.870 0.122 0.000 0.991 538 L CA -0.762 54.227 54.840 0.249 0.000 0.818 538 L CB 2.067 44.203 42.059 0.128 0.000 1.321 538 L HN 0.666 nan 8.230 nan 0.000 0.413 539 F N 2.669 122.698 119.950 0.131 0.000 2.562 539 F HA 0.459 4.986 4.527 -0.001 0.000 0.319 539 F C -0.150 175.558 175.800 -0.154 0.000 1.154 539 F CA -0.422 57.598 58.000 0.033 0.000 0.931 539 F CB 1.887 40.904 39.000 0.028 0.000 1.198 539 F HN 0.463 nan 8.300 nan 0.000 0.444 540 Q N 3.080 122.767 119.800 -0.188 0.000 2.296 540 Q HA 0.599 4.938 4.340 -0.001 0.000 0.257 540 Q C -1.489 174.319 176.000 -0.320 0.000 0.942 540 Q CA -0.408 55.007 55.803 -0.646 0.000 0.939 540 Q CB 1.264 29.759 28.738 -0.405 0.000 1.198 540 Q HN 0.552 nan 8.270 nan 0.000 0.429 541 V N 5.818 125.529 119.914 -0.338 0.000 2.334 541 V HA 0.468 4.587 4.120 -0.001 0.000 0.281 541 V C -0.296 175.742 176.094 -0.093 0.000 1.016 541 V CA -0.559 61.665 62.300 -0.126 0.000 0.832 541 V CB 1.217 33.009 31.823 -0.052 0.000 0.999 541 V HN 0.709 nan 8.190 nan 0.000 0.439 542 R N 3.373 123.837 120.500 -0.059 0.000 2.561 542 R HA 0.808 5.147 4.340 -0.001 0.000 0.297 542 R C -0.336 175.956 176.300 -0.014 0.000 0.969 542 R CA -0.277 55.806 56.100 -0.028 0.000 0.879 542 R CB 1.901 32.187 30.300 -0.023 0.000 1.178 542 R HN 0.775 nan 8.270 nan 0.000 0.445 543 A N 3.041 125.859 122.820 -0.003 0.000 2.248 543 A HA 0.521 4.841 4.320 -0.001 0.000 0.316 543 A C -0.952 176.631 177.584 -0.002 0.000 1.101 543 A CA -0.801 51.234 52.037 -0.004 0.000 0.875 543 A CB 0.819 19.817 19.000 -0.003 0.000 1.207 543 A HN 0.902 nan 8.150 nan 0.000 0.504 544 N N -0.660 118.034 118.700 -0.010 0.000 2.284 544 N HA 0.234 4.973 4.740 -0.001 0.000 0.289 544 N C 0.462 175.960 175.510 -0.020 0.000 1.179 544 N CA 0.026 53.067 53.050 -0.015 0.000 0.774 544 N CB 1.251 39.723 38.487 -0.025 0.000 1.548 544 N HN 0.363 nan 8.380 nan 0.000 0.473 545 S N 0.772 116.458 115.700 -0.024 0.000 2.469 545 S HA -0.374 4.095 4.470 -0.001 0.000 0.309 545 S C 1.802 176.382 174.600 -0.033 0.000 1.209 545 S CA 3.148 61.329 58.200 -0.032 0.000 1.281 545 S CB -0.982 62.194 63.200 -0.040 0.000 1.265 545 S HN 0.855 nan 8.310 nan 0.000 0.452 546 A N -0.296 122.504 122.820 -0.034 0.000 1.862 546 A HA 0.084 4.404 4.320 -0.001 0.000 0.217 546 A C 2.080 179.644 177.584 -0.033 0.000 1.251 546 A CA 2.854 54.870 52.037 -0.036 0.000 0.673 546 A CB -1.215 17.761 19.000 -0.039 0.000 0.843 546 A HN 1.224 nan 8.150 nan 0.000 0.458 547 G N -3.378 105.403 108.800 -0.031 0.000 4.081 547 G HA2 0.451 4.410 3.960 -0.001 0.000 0.192 547 G HA3 0.451 4.410 3.960 -0.001 0.000 0.192 547 G C 0.590 175.476 174.900 -0.024 0.000 0.917 547 G CA 0.418 45.502 45.100 -0.027 0.000 0.915 547 G HN 1.450 nan 8.290 nan 0.000 0.330 548 A N 0.702 123.505 122.820 -0.028 0.000 2.583 548 A HA 0.524 4.843 4.320 -0.001 0.000 0.231 548 A C 0.465 178.041 177.584 -0.015 0.000 1.065 548 A CA 1.588 53.612 52.037 -0.023 0.000 0.760 548 A CB -0.062 18.918 19.000 -0.034 0.000 1.001 548 A HN 0.649 nan 8.150 nan 0.000 0.509 549 T N 1.363 115.914 114.554 -0.006 0.000 2.908 549 T HA 0.661 5.011 4.350 -0.001 0.000 0.290 549 T C -0.321 174.376 174.700 -0.006 0.000 1.034 549 T CA -0.534 61.561 62.100 -0.007 0.000 1.010 549 T CB 1.283 70.147 68.868 -0.007 0.000 1.068 549 T HN 0.616 nan 8.240 nan 0.000 0.481 550 R N 0.965 121.457 120.500 -0.013 0.000 2.473 550 R HA 0.619 4.959 4.340 -0.001 0.000 0.303 550 R C -0.988 175.304 176.300 -0.014 0.000 1.002 550 R CA -0.592 55.499 56.100 -0.015 0.000 0.884 550 R CB 1.658 31.951 30.300 -0.013 0.000 1.173 550 R HN 0.738 nan 8.270 nan 0.000 0.464 551 A N 3.319 126.140 122.820 0.001 0.000 2.269 551 A HA 0.519 4.838 4.320 -0.001 0.000 0.302 551 A C -0.362 177.273 177.584 0.084 0.000 1.266 551 A CA -0.387 51.693 52.037 0.072 0.000 0.894 551 A CB 0.689 19.751 19.000 0.103 0.000 1.147 551 A HN 0.407 nan 8.150 nan 0.000 0.537 552 V N 3.096 123.035 119.914 0.042 0.000 2.483 552 V HA 0.281 4.400 4.120 -0.001 0.000 0.297 552 V C 0.021 175.982 176.094 -0.221 0.000 1.027 552 V CA -0.657 61.605 62.300 -0.062 0.000 0.855 552 V CB 1.534 33.331 31.823 -0.043 0.000 0.995 552 V HN 1.022 nan 8.190 nan 0.000 0.424 553 E N 3.793 123.758 120.200 -0.392 0.000 2.290 553 E HA 0.495 4.845 4.350 -0.001 0.000 0.277 553 E C -0.356 176.077 176.600 -0.278 0.000 1.035 553 E CA -0.274 55.730 56.400 -0.660 0.000 0.873 553 E CB 1.275 30.579 29.700 -0.659 0.000 1.029 553 E HN 0.684 nan 8.360 nan 0.000 0.419 554 V N 1.447 121.234 119.914 -0.213 0.000 3.145 554 V HA 0.529 4.649 4.120 -0.001 0.000 0.311 554 V C -0.672 175.403 176.094 -0.031 0.000 1.238 554 V CA -1.238 61.028 62.300 -0.056 0.000 1.066 554 V CB 1.031 32.878 31.823 0.039 0.000 1.144 554 V HN 0.525 nan 8.190 nan 0.000 0.465 555 L N 1.505 122.734 121.223 0.009 0.000 2.367 555 L HA 0.444 4.784 4.340 -0.001 0.000 0.275 555 L C -1.995 174.883 176.870 0.014 0.000 1.129 555 L CA -1.026 53.821 54.840 0.012 0.000 0.839 555 L CB 0.271 42.342 42.059 0.019 0.000 1.133 555 L HN 0.520 nan 8.230 nan 0.000 0.453 556 P HA 0.022 nan 4.420 nan 0.000 0.269 556 P C -0.583 176.701 177.300 -0.027 0.000 1.601 556 P CA 0.073 63.165 63.100 -0.014 0.000 0.831 556 P CB -0.168 31.529 31.700 -0.006 0.000 1.688 557 K N 0.430 120.822 120.400 -0.013 0.000 2.322 557 K HA 0.336 4.655 4.320 -0.001 0.000 0.283 557 K C 1.469 178.046 176.600 -0.038 0.000 1.042 557 K CA -0.239 56.040 56.287 -0.013 0.000 0.958 557 K CB 0.759 33.263 32.500 0.007 0.000 0.984 557 K HN -0.026 nan 8.250 nan 0.000 0.473 558 A N 3.295 126.097 122.820 -0.030 0.000 1.940 558 A HA -0.096 4.224 4.320 -0.001 0.000 0.219 558 A C 1.627 179.179 177.584 -0.054 0.000 1.176 558 A CA 1.756 53.774 52.037 -0.032 0.000 0.631 558 A CB -0.622 18.399 19.000 0.034 0.000 0.814 558 A HN 0.853 nan 8.150 nan 0.000 0.446 559 G N -1.329 107.467 108.800 -0.006 0.000 3.263 559 G HA2 0.405 4.364 3.960 -0.001 0.000 0.246 559 G HA3 0.405 4.364 3.960 -0.001 0.000 0.246 559 G C 0.471 175.383 174.900 0.021 0.000 0.982 559 G CA 0.624 45.744 45.100 0.033 0.000 1.897 559 G HN 0.954 nan 8.290 nan 0.000 0.624 560 A N 0.211 123.014 122.820 -0.028 0.000 2.701 560 A HA 0.426 4.745 4.320 -0.001 0.000 0.241 560 A C 0.729 178.246 177.584 -0.111 0.000 1.231 560 A CA -0.322 51.717 52.037 0.003 0.000 1.003 560 A CB 0.241 19.263 19.000 0.037 0.000 1.281 560 A HN 0.339 nan 8.150 nan 0.000 0.600 561 L N 1.694 122.692 121.223 -0.374 0.000 2.472 561 L HA 0.285 4.625 4.340 -0.001 0.000 0.260 561 L C -0.023 176.722 176.870 -0.209 0.000 1.209 561 L CA -0.168 54.124 54.840 -0.914 0.000 0.817 561 L CB 0.544 41.856 42.059 -1.245 0.000 1.106 561 L HN 0.681 nan 8.230 nan 0.000 0.479 562 N N -1.174 117.466 118.700 -0.099 0.000 2.555 562 N HA 0.051 4.790 4.740 -0.001 0.000 0.265 562 N C -0.569 175.252 175.510 0.517 0.000 1.135 562 N CA -0.514 52.731 53.050 0.325 0.000 0.925 562 N CB 1.500 40.126 38.487 0.230 0.000 1.662 562 N HN 0.376 nan 8.380 nan 0.000 0.489 563 S N 1.090 117.042 115.700 0.420 0.000 2.474 563 S HA -0.047 4.423 4.470 -0.001 0.000 0.235 563 S C 1.208 175.958 174.600 0.250 0.000 0.997 563 S CA 0.490 58.940 58.200 0.416 0.000 0.949 563 S CB -0.433 62.913 63.200 0.243 0.000 0.766 563 S HN 0.716 nan 8.310 nan 0.000 0.517 564 N N 0.398 119.197 118.700 0.165 0.000 2.422 564 N HA -0.006 4.733 4.740 -0.001 0.000 0.181 564 N C -0.547 175.040 175.510 0.129 0.000 1.080 564 N CA 0.395 53.486 53.050 0.069 0.000 0.893 564 N CB 0.345 38.772 38.487 -0.099 0.000 0.973 564 N HN 0.263 nan 8.380 nan 0.000 0.456 565 D N -0.408 120.151 120.400 0.265 0.000 2.414 565 D HA 0.394 5.033 4.640 -0.001 0.000 0.241 565 D C -0.811 175.697 176.300 0.347 0.000 1.008 565 D CA -0.403 53.731 54.000 0.223 0.000 1.001 565 D CB 2.039 42.915 40.800 0.128 0.000 1.277 565 D HN 0.046 nan 8.370 nan 0.000 0.538 566 A N 0.649 123.571 122.820 0.170 0.000 2.304 566 A HA 0.661 4.981 4.320 -0.001 0.000 0.301 566 A C -1.076 176.630 177.584 0.204 0.000 1.132 566 A CA -0.269 51.921 52.037 0.256 0.000 0.819 566 A CB 0.264 19.330 19.000 0.110 0.000 1.094 566 A HN 0.417 nan 8.150 nan 0.000 0.492 567 F N 0.654 120.869 119.950 0.442 0.000 2.565 567 F HA 0.554 5.081 4.527 -0.001 0.000 0.313 567 F C -0.226 175.757 175.800 0.304 0.000 1.091 567 F CA -0.570 57.632 58.000 0.337 0.000 0.915 567 F CB 2.681 41.826 39.000 0.241 0.000 1.208 567 F HN 0.311 nan 8.300 nan 0.000 0.453 568 V N 3.976 124.128 119.914 0.397 0.000 2.483 568 V HA 0.474 4.593 4.120 -0.001 0.000 0.297 568 V C -1.279 174.977 176.094 0.270 0.000 1.027 568 V CA -0.645 61.812 62.300 0.261 0.000 0.855 568 V CB 1.926 33.791 31.823 0.071 0.000 0.995 568 V HN 0.515 nan 8.190 nan 0.000 0.424 569 L N 5.910 127.254 121.223 0.202 0.000 2.401 569 L HA 0.569 4.908 4.340 -0.001 0.000 0.263 569 L C -0.175 176.749 176.870 0.090 0.000 1.004 569 L CA -0.457 54.470 54.840 0.145 0.000 0.881 569 L CB 1.163 43.228 42.059 0.010 0.000 1.219 569 L HN 0.700 nan 8.230 nan 0.000 0.441 570 K N 2.888 123.321 120.400 0.054 0.000 2.297 570 K HA 0.483 4.803 4.320 -0.001 0.000 0.286 570 K C -0.555 176.043 176.600 -0.004 0.000 1.053 570 K CA -0.040 56.236 56.287 -0.019 0.000 0.940 570 K CB 0.970 33.450 32.500 -0.033 0.000 1.019 570 K HN 0.557 nan 8.250 nan 0.000 0.475 571 T N 5.646 120.164 114.554 -0.060 0.000 2.925 571 T HA 0.246 4.596 4.350 -0.001 0.000 0.285 571 T C -1.816 172.859 174.700 -0.040 0.000 1.021 571 T CA -2.103 59.978 62.100 -0.031 0.000 1.042 571 T CB 1.586 70.445 68.868 -0.016 0.000 1.037 571 T HN 0.525 nan 8.240 nan 0.000 0.481 572 P HA -0.260 nan 4.420 nan 0.000 0.219 572 P C 1.751 179.030 177.300 -0.035 0.000 1.159 572 P CA 2.000 65.089 63.100 -0.019 0.000 0.944 572 P CB -0.072 31.624 31.700 -0.006 0.000 0.792 573 S N -1.348 114.330 115.700 -0.037 0.000 2.345 573 S HA 0.168 4.637 4.470 -0.001 0.000 0.219 573 S C 1.099 175.646 174.600 -0.089 0.000 1.031 573 S CA 0.921 59.093 58.200 -0.047 0.000 0.984 573 S CB -0.804 62.381 63.200 -0.025 0.000 0.874 573 S HN 0.271 nan 8.310 nan 0.000 0.451 574 A N 0.663 123.392 122.820 -0.152 0.000 2.470 574 A HA 0.933 5.252 4.320 -0.001 0.000 0.271 574 A C -0.905 176.462 177.584 -0.361 0.000 1.269 574 A CA -0.599 51.279 52.037 -0.264 0.000 0.828 574 A CB 0.961 19.750 19.000 -0.352 0.000 1.374 574 A HN 1.393 nan 8.150 nan 0.000 0.454 575 A N -0.645 121.891 122.820 -0.472 0.000 2.437 575 A HA 0.659 4.979 4.320 -0.001 0.000 0.293 575 A C -1.882 175.471 177.584 -0.385 0.000 1.038 575 A CA -0.338 51.466 52.037 -0.387 0.000 0.708 575 A CB 0.544 19.436 19.000 -0.179 0.000 1.251 575 A HN 0.826 nan 8.150 nan 0.000 0.409 576 Y N 1.556 121.877 120.300 0.034 0.000 2.352 576 Y HA 0.620 5.170 4.550 -0.001 0.000 0.339 576 Y C 0.083 176.079 175.900 0.160 0.000 0.992 576 Y CA -0.773 57.393 58.100 0.110 0.000 1.100 576 Y CB 1.698 40.268 38.460 0.182 0.000 1.192 576 Y HN 0.715 nan 8.280 nan 0.000 0.458 577 L N 3.480 124.890 121.223 0.313 0.000 2.334 577 L HA 0.501 4.840 4.340 -0.001 0.000 0.277 577 L C -1.363 175.740 176.870 0.390 0.000 1.075 577 L CA -0.549 54.461 54.840 0.284 0.000 0.804 577 L CB 1.106 43.255 42.059 0.150 0.000 1.174 577 L HN 0.888 nan 8.230 nan 0.000 0.438 578 W N 5.137 126.561 121.300 0.206 0.000 2.781 578 W HA 0.579 5.239 4.660 -0.001 0.000 0.333 578 W C -1.683 174.911 176.519 0.125 0.000 1.047 578 W CA -0.670 56.766 57.345 0.153 0.000 1.236 578 W CB 1.622 31.253 29.460 0.284 0.000 1.394 578 W HN 0.146 nan 8.180 nan 0.000 0.466 579 V N 6.624 126.211 119.914 -0.545 0.000 2.347 579 V HA 0.603 4.723 4.120 -0.001 0.000 0.280 579 V C 0.871 176.353 176.094 -1.019 0.000 1.021 579 V CA -0.645 61.353 62.300 -0.502 0.000 0.847 579 V CB 0.500 32.140 31.823 -0.305 0.000 0.990 579 V HN 0.754 nan 8.190 nan 0.000 0.444 580 G N 2.928 111.286 108.800 -0.737 0.000 2.594 580 G HA2 0.297 4.256 3.960 -0.001 0.000 0.243 580 G HA3 0.297 4.256 3.960 -0.001 0.000 0.243 580 G C 0.934 175.678 174.900 -0.261 0.000 1.229 580 G CA 0.123 44.894 45.100 -0.550 0.000 0.843 580 G HN 0.704 nan 8.290 nan 0.000 0.578 581 T N 0.935 115.412 114.554 -0.129 0.000 2.962 581 T HA -0.039 4.311 4.350 -0.001 0.000 0.270 581 T C 2.188 176.876 174.700 -0.020 0.000 1.088 581 T CA 1.434 63.495 62.100 -0.065 0.000 1.127 581 T CB 0.068 68.933 68.868 -0.004 0.000 0.883 581 T HN 0.623 nan 8.240 nan 0.000 0.493 582 G N 0.502 109.310 108.800 0.014 0.000 2.921 582 G HA2 0.467 4.427 3.960 -0.001 0.000 0.213 582 G HA3 0.467 4.427 3.960 -0.001 0.000 0.213 582 G C 0.533 175.451 174.900 0.031 0.000 1.143 582 G CA 0.096 45.218 45.100 0.036 0.000 0.764 582 G HN 0.620 nan 8.290 nan 0.000 0.542 583 A N 1.408 124.238 122.820 0.018 0.000 2.524 583 A HA 0.514 4.833 4.320 -0.001 0.000 0.250 583 A C 1.182 178.768 177.584 0.003 0.000 1.078 583 A CA 0.361 52.411 52.037 0.022 0.000 0.761 583 A CB 0.047 19.061 19.000 0.023 0.000 1.012 583 A HN 0.732 nan 8.150 nan 0.000 0.500 584 S N 2.229 117.935 115.700 0.010 0.000 2.625 584 S HA 0.200 4.670 4.470 -0.001 0.000 0.258 584 S C 0.807 175.403 174.600 -0.007 0.000 1.256 584 S CA 0.005 58.206 58.200 0.001 0.000 0.983 584 S CB 0.298 63.500 63.200 0.004 0.000 1.032 584 S HN 0.664 nan 8.310 nan 0.000 0.572 585 E N 0.859 121.053 120.200 -0.010 0.000 2.046 585 E HA 0.019 4.369 4.350 -0.001 0.000 0.190 585 E C 2.470 179.064 176.600 -0.010 0.000 0.982 585 E CA 1.472 57.864 56.400 -0.013 0.000 0.800 585 E CB -1.413 28.278 29.700 -0.015 0.000 0.756 585 E HN 0.743 nan 8.360 nan 0.000 0.449 586 A N 1.589 124.403 122.820 -0.009 0.000 1.927 586 A HA -0.291 4.029 4.320 -0.001 0.000 0.220 586 A C 2.041 179.622 177.584 -0.006 0.000 1.185 586 A CA 2.103 54.134 52.037 -0.009 0.000 0.639 586 A CB -0.642 18.352 19.000 -0.010 0.000 0.820 586 A HN 0.293 nan 8.150 nan 0.000 0.451 587 E N -0.544 119.655 120.200 -0.002 0.000 2.150 587 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 587 E C 2.032 178.636 176.600 0.006 0.000 0.985 587 E CA 1.062 57.464 56.400 0.003 0.000 0.814 587 E CB -0.086 29.621 29.700 0.012 0.000 0.752 587 E HN 0.610 nan 8.360 nan 0.000 0.466 588 K N 0.264 120.664 120.400 0.000 0.000 2.031 588 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 588 K C 2.291 178.889 176.600 -0.004 0.000 1.049 588 K CA 1.392 57.678 56.287 -0.001 0.000 0.939 588 K CB -0.250 32.243 32.500 -0.011 0.000 0.717 588 K HN 0.067 nan 8.250 nan 0.000 0.438 589 T N 0.848 115.397 114.554 -0.008 0.000 2.555 589 T HA -0.181 4.168 4.350 -0.001 0.000 0.264 589 T C 2.063 176.756 174.700 -0.013 0.000 1.083 589 T CA 1.829 63.922 62.100 -0.011 0.000 1.179 589 T CB -0.924 67.938 68.868 -0.011 0.000 0.863 589 T HN 0.473 nan 8.240 nan 0.000 0.412 590 G N 0.953 109.746 108.800 -0.012 0.000 2.462 590 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.220 590 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.220 590 G C 1.774 176.661 174.900 -0.022 0.000 1.121 590 G CA 0.962 46.052 45.100 -0.017 0.000 0.758 590 G HN 0.630 nan 8.290 nan 0.000 0.559 591 A N 0.130 122.944 122.820 -0.010 0.000 1.969 591 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 591 A C 2.288 179.860 177.584 -0.020 0.000 1.169 591 A CA 1.882 53.916 52.037 -0.003 0.000 0.635 591 A CB -0.301 18.718 19.000 0.032 0.000 0.810 591 A HN 0.451 nan 8.150 nan 0.000 0.445 592 Q N -0.534 119.254 119.800 -0.019 0.000 1.965 592 Q HA -0.159 4.180 4.340 -0.001 0.000 0.200 592 Q C 2.039 178.013 176.000 -0.043 0.000 0.981 592 Q CA 1.409 57.196 55.803 -0.027 0.000 0.834 592 Q CB -0.217 28.508 28.738 -0.021 0.000 0.900 592 Q HN 0.566 nan 8.270 nan 0.000 0.426 593 E N 0.609 120.784 120.200 -0.041 0.000 2.132 593 E HA -0.285 4.064 4.350 -0.001 0.000 0.218 593 E C 2.037 178.594 176.600 -0.072 0.000 1.058 593 E CA 1.397 57.768 56.400 -0.050 0.000 0.882 593 E CB -0.596 29.078 29.700 -0.043 0.000 0.774 593 E HN 0.236 nan 8.360 nan 0.000 0.467 594 L N 0.792 121.961 121.223 -0.089 0.000 2.013 594 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 594 L C 2.426 179.197 176.870 -0.165 0.000 1.073 594 L CA 1.550 56.305 54.840 -0.143 0.000 0.753 594 L CB -0.534 41.411 42.059 -0.190 0.000 0.890 594 L HN 0.087 nan 8.230 nan 0.000 0.432 595 L N -0.923 120.219 121.223 -0.135 0.000 2.083 595 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 595 L C 2.768 179.583 176.870 -0.093 0.000 1.083 595 L CA 1.466 56.233 54.840 -0.120 0.000 0.752 595 L CB -0.518 41.492 42.059 -0.082 0.000 0.899 595 L HN 0.260 nan 8.230 nan 0.000 0.433 596 R N -0.070 120.385 120.500 -0.074 0.000 2.082 596 R HA -0.166 4.173 4.340 -0.001 0.000 0.234 596 R C 2.049 178.312 176.300 -0.063 0.000 1.136 596 R CA 1.997 58.061 56.100 -0.060 0.000 0.935 596 R CB -0.296 29.974 30.300 -0.050 0.000 0.842 596 R HN 0.186 nan 8.270 nan 0.000 0.430 597 V N 0.899 120.772 119.914 -0.067 0.000 3.141 597 V HA -0.118 4.001 4.120 -0.001 0.000 0.265 597 V C 2.011 178.068 176.094 -0.060 0.000 1.126 597 V CA 1.041 63.307 62.300 -0.058 0.000 1.141 597 V CB -0.378 31.413 31.823 -0.054 0.000 0.743 597 V HN 0.347 nan 8.190 nan 0.000 0.492 598 L N -0.277 120.893 121.223 -0.089 0.000 2.554 598 L HA 0.215 4.555 4.340 -0.001 0.000 0.226 598 L C 0.977 177.796 176.870 -0.085 0.000 1.137 598 L CA 0.159 54.935 54.840 -0.106 0.000 0.863 598 L CB 0.009 41.962 42.059 -0.177 0.000 0.985 598 L HN 0.278 nan 8.230 nan 0.000 0.451 599 R N -0.040 120.417 120.500 -0.071 0.000 3.261 599 R HA -0.147 4.192 4.340 -0.001 0.000 0.257 599 R C -0.526 175.735 176.300 -0.065 0.000 1.014 599 R CA 0.701 56.764 56.100 -0.061 0.000 0.681 599 R CB -2.092 28.176 30.300 -0.053 0.000 1.155 599 R HN 0.329 nan 8.270 nan 0.000 0.424 600 A N 0.614 123.391 122.820 -0.072 0.000 2.574 600 A HA 0.561 4.881 4.320 -0.001 0.000 0.297 600 A C -1.018 176.524 177.584 -0.070 0.000 1.062 600 A CA -0.695 51.296 52.037 -0.077 0.000 0.686 600 A CB 2.030 20.974 19.000 -0.092 0.000 1.285 600 A HN 0.155 nan 8.150 nan 0.000 0.403 601 Q N 2.055 121.813 119.800 -0.071 0.000 2.290 601 Q HA 0.583 4.923 4.340 -0.001 0.000 0.259 601 Q C -2.270 173.694 176.000 -0.060 0.000 0.941 601 Q CA -1.829 53.938 55.803 -0.059 0.000 0.912 601 Q CB 1.318 30.024 28.738 -0.054 0.000 1.244 601 Q HN 0.603 nan 8.270 nan 0.000 0.441 602 P HA 0.127 nan 4.420 nan 0.000 0.274 602 P C -1.037 176.265 177.300 0.003 0.000 1.264 602 P CA -0.270 62.823 63.100 -0.011 0.000 0.795 602 P CB 0.554 32.254 31.700 0.000 0.000 1.064 603 V N -3.062 116.886 119.914 0.057 0.000 3.244 603 V HA 0.112 4.232 4.120 -0.001 0.000 0.253 603 V C -0.139 176.033 176.094 0.130 0.000 0.852 603 V CA -1.038 61.316 62.300 0.089 0.000 1.035 603 V CB 0.181 32.074 31.823 0.116 0.000 0.955 603 V HN 0.659 nan 8.190 nan 0.000 0.509 604 Q N 2.164 122.008 119.800 0.073 0.000 2.330 604 Q HA 0.500 4.840 4.340 -0.001 0.000 0.279 604 Q C -0.758 175.243 176.000 0.002 0.000 1.024 604 Q CA -0.007 55.826 55.803 0.050 0.000 0.900 604 Q CB 2.106 30.847 28.738 0.006 0.000 1.221 604 Q HN 0.701 nan 8.270 nan 0.000 0.396 605 V N 1.816 121.700 119.914 -0.050 0.000 2.482 605 V HA 0.512 4.631 4.120 -0.001 0.000 0.295 605 V C 0.031 175.897 176.094 -0.380 0.000 1.026 605 V CA -0.765 61.431 62.300 -0.173 0.000 0.856 605 V CB 1.316 33.025 31.823 -0.191 0.000 1.001 605 V HN 0.994 nan 8.190 nan 0.000 0.424 606 A N 3.468 126.103 122.820 -0.309 0.000 2.483 606 A HA 0.337 4.656 4.320 -0.001 0.000 0.238 606 A C 0.385 177.722 177.584 -0.412 0.000 1.070 606 A CA 0.049 51.875 52.037 -0.352 0.000 0.770 606 A CB 0.176 19.055 19.000 -0.201 0.000 1.008 606 A HN 0.911 nan 8.150 nan 0.000 0.497 607 E N 0.297 120.232 120.200 -0.442 0.000 2.398 607 E HA 0.354 4.703 4.350 -0.001 0.000 0.263 607 E C 1.419 178.027 176.600 0.013 0.000 1.046 607 E CA 1.037 57.313 56.400 -0.207 0.000 0.908 607 E CB 0.230 29.856 29.700 -0.123 0.000 0.963 607 E HN 1.276 nan 8.360 nan 0.000 0.431 608 G N 2.870 111.785 108.800 0.192 0.000 4.655 608 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.220 608 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.220 608 G C 0.330 175.306 174.900 0.126 0.000 1.403 608 G CA 0.370 45.593 45.100 0.204 0.000 0.931 608 G HN 0.992 nan 8.290 nan 0.000 0.654 609 S N 2.885 118.595 115.700 0.017 0.000 3.455 609 S HA 0.492 4.961 4.470 -0.001 0.000 0.288 609 S C 0.052 174.577 174.600 -0.126 0.000 1.231 609 S CA 0.748 58.931 58.200 -0.027 0.000 1.031 609 S CB 0.173 63.349 63.200 -0.039 0.000 1.570 609 S HN 0.880 nan 8.310 nan 0.000 0.519 610 E N 1.348 121.447 120.200 -0.168 0.000 2.248 610 E HA 0.483 4.832 4.350 -0.001 0.000 0.267 610 E C -3.040 173.379 176.600 -0.302 0.000 0.877 610 E CA -2.712 53.438 56.400 -0.416 0.000 0.759 610 E CB 0.277 29.359 29.700 -1.029 0.000 1.182 610 E HN 0.219 nan 8.360 nan 0.000 0.418 611 P HA -0.066 nan 4.420 nan 0.000 0.267 611 P C 0.445 177.679 177.300 -0.110 0.000 1.195 611 P CA 0.054 63.084 63.100 -0.118 0.000 0.773 611 P CB 0.586 32.240 31.700 -0.077 0.000 0.837 612 D N 1.284 121.688 120.400 0.006 0.000 2.264 612 D HA -0.084 4.555 4.640 -0.001 0.000 0.208 612 D C 1.842 178.175 176.300 0.055 0.000 0.966 612 D CA 1.248 55.295 54.000 0.078 0.000 0.864 612 D CB -0.086 40.770 40.800 0.094 0.000 0.933 612 D HN 0.551 nan 8.370 nan 0.000 0.499 613 G N -0.398 108.412 108.800 0.016 0.000 2.572 613 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 613 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 613 G C 1.296 176.072 174.900 -0.207 0.000 1.133 613 G CA -0.139 44.988 45.100 0.046 0.000 0.791 613 G HN 0.219 nan 8.290 nan 0.000 0.538 614 F N 0.322 119.873 119.950 -0.665 0.000 2.039 614 F HA 0.042 4.568 4.527 -0.001 0.000 0.294 614 F C 2.371 177.880 175.800 -0.485 0.000 1.130 614 F CA 1.432 58.866 58.000 -0.943 0.000 1.189 614 F CB -0.221 38.132 39.000 -1.080 0.000 0.983 614 F HN 0.223 nan 8.300 nan 0.000 0.471 615 W N 0.608 121.951 121.300 0.072 0.000 2.402 615 W HA -0.101 4.558 4.660 -0.001 0.000 0.286 615 W C 2.427 178.913 176.519 -0.055 0.000 1.221 615 W CA 0.696 58.047 57.345 0.010 0.000 1.257 615 W CB -0.410 29.081 29.460 0.052 0.000 1.120 615 W HN 0.065 nan 8.180 nan 0.000 0.551 616 E N 0.450 120.747 120.200 0.162 0.000 2.110 616 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 616 E C 2.267 178.898 176.600 0.051 0.000 0.988 616 E CA 1.220 57.679 56.400 0.100 0.000 0.804 616 E CB -0.198 29.555 29.700 0.090 0.000 0.745 616 E HN 0.243 nan 8.360 nan 0.000 0.458 617 A N 0.305 123.126 122.820 0.002 0.000 2.119 617 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 617 A C 1.953 179.511 177.584 -0.042 0.000 1.153 617 A CA 0.645 52.680 52.037 -0.002 0.000 0.692 617 A CB -0.126 18.900 19.000 0.044 0.000 0.799 617 A HN 0.141 nan 8.150 nan 0.000 0.458 618 L N -2.310 118.881 121.223 -0.055 0.000 2.463 618 L HA 0.308 4.647 4.340 -0.001 0.000 0.219 618 L C 1.510 178.383 176.870 0.006 0.000 1.088 618 L CA 0.677 55.491 54.840 -0.043 0.000 0.849 618 L CB 0.163 42.188 42.059 -0.057 0.000 1.012 618 L HN 0.497 nan 8.230 nan 0.000 0.468 619 G N -0.228 108.591 108.800 0.033 0.000 2.151 619 G HA2 0.043 4.003 3.960 -0.001 0.000 0.156 619 G HA3 0.043 4.003 3.960 -0.001 0.000 0.156 619 G C 0.538 175.454 174.900 0.027 0.000 1.017 619 G CA -0.254 44.863 45.100 0.028 0.000 0.686 619 G HN 0.627 nan 8.290 nan 0.000 0.503 620 G N 0.106 108.932 108.800 0.045 0.000 2.610 620 G HA2 0.284 4.244 3.960 -0.001 0.000 0.136 620 G HA3 0.284 4.244 3.960 -0.001 0.000 0.136 620 G C 0.156 175.019 174.900 -0.061 0.000 1.070 620 G CA 0.458 45.564 45.100 0.010 0.000 0.812 620 G HN 1.611 nan 8.290 nan 0.000 0.495 621 K N -0.729 119.619 120.400 -0.087 0.000 4.047 621 K HA 0.012 4.332 4.320 -0.001 0.000 0.379 621 K C 0.510 176.887 176.600 -0.372 0.000 0.767 621 K CA 1.504 57.511 56.287 -0.465 0.000 0.823 621 K CB -0.823 31.084 32.500 -0.988 0.000 1.888 621 K HN 1.748 nan 8.250 nan 0.000 0.316 622 A N 3.688 126.349 122.820 -0.265 0.000 2.464 622 A HA 0.810 5.130 4.320 -0.001 0.000 0.268 622 A C -0.592 176.937 177.584 -0.093 0.000 1.244 622 A CA -0.106 51.841 52.037 -0.151 0.000 0.871 622 A CB 0.994 19.950 19.000 -0.073 0.000 1.400 622 A HN 0.946 nan 8.150 nan 0.000 0.455 623 A N -0.768 122.020 122.820 -0.053 0.000 2.483 623 A HA 0.542 4.861 4.320 -0.001 0.000 0.238 623 A C -0.286 177.330 177.584 0.053 0.000 1.070 623 A CA 0.519 52.532 52.037 -0.040 0.000 0.770 623 A CB -0.607 18.352 19.000 -0.069 0.000 1.008 623 A HN 1.674 nan 8.150 nan 0.000 0.497 624 Y N -0.829 119.421 120.300 -0.083 0.000 2.634 624 Y HA 0.755 5.304 4.550 -0.001 0.000 0.340 624 Y C -0.138 175.727 175.900 -0.059 0.000 1.058 624 Y CA -1.786 56.265 58.100 -0.082 0.000 1.081 624 Y CB 0.811 39.204 38.460 -0.111 0.000 1.295 624 Y HN 0.521 nan 8.280 nan 0.000 0.487 625 R N 1.400 121.920 120.500 0.034 0.000 2.457 625 R HA 0.384 4.724 4.340 -0.001 0.000 0.335 625 R C -0.502 175.735 176.300 -0.105 0.000 1.003 625 R CA 0.462 56.528 56.100 -0.056 0.000 1.003 625 R CB -0.252 30.027 30.300 -0.035 0.000 0.950 625 R HN 0.803 nan 8.270 nan 0.000 0.428 626 T N 0.627 115.071 114.554 -0.183 0.000 2.821 626 T HA 0.717 5.067 4.350 -0.001 0.000 0.306 626 T C -1.506 173.147 174.700 -0.078 0.000 1.313 626 T CA -0.246 61.757 62.100 -0.161 0.000 1.012 626 T CB 1.103 69.783 68.868 -0.314 0.000 1.298 626 T HN 0.597 nan 8.240 nan 0.000 0.502 627 S N 2.336 118.023 115.700 -0.021 0.000 2.645 627 S HA 0.536 5.005 4.470 -0.001 0.000 0.268 627 S C -2.710 171.935 174.600 0.076 0.000 1.110 627 S CA -0.823 57.406 58.200 0.048 0.000 0.823 627 S CB 0.822 64.098 63.200 0.126 0.000 1.091 627 S HN 0.435 nan 8.310 nan 0.000 0.466 628 P HA -0.215 nan 4.420 nan 0.000 0.212 628 P C 1.625 179.019 177.300 0.157 0.000 1.128 628 P CA 2.015 65.182 63.100 0.111 0.000 0.961 628 P CB -0.124 31.642 31.700 0.111 0.000 0.782 629 R N -0.456 120.185 120.500 0.236 0.000 2.127 629 R HA -0.084 4.255 4.340 -0.001 0.000 0.238 629 R C 2.303 178.818 176.300 0.358 0.000 1.134 629 R CA 1.414 57.724 56.100 0.350 0.000 0.975 629 R CB -1.443 29.145 30.300 0.481 0.000 0.865 629 R HN 0.181 nan 8.270 nan 0.000 0.447 630 L N -0.181 121.150 121.223 0.180 0.000 2.156 630 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 630 L C 1.814 178.685 176.870 0.000 0.000 1.095 630 L CA 1.245 56.015 54.840 -0.116 0.000 0.770 630 L CB -0.193 41.703 42.059 -0.272 0.000 0.914 630 L HN 0.136 nan 8.230 nan 0.000 0.439 631 K N -0.521 119.916 120.400 0.062 0.000 2.551 631 K HA -0.028 4.291 4.320 -0.001 0.000 0.192 631 K C 0.095 176.739 176.600 0.073 0.000 1.027 631 K CA 0.020 56.349 56.287 0.070 0.000 1.059 631 K CB -0.018 32.523 32.500 0.067 0.000 0.831 631 K HN 0.159 nan 8.250 nan 0.000 0.508 632 D N 1.633 122.094 120.400 0.101 0.000 2.316 632 D HA 0.022 4.662 4.640 -0.001 0.000 0.245 632 D C -0.010 176.340 176.300 0.084 0.000 1.171 632 D CA 0.120 54.182 54.000 0.104 0.000 0.856 632 D CB 1.058 41.947 40.800 0.148 0.000 1.090 632 D HN -0.092 nan 8.370 nan 0.000 0.476 633 K N 3.275 123.707 120.400 0.054 0.000 2.520 633 K HA 0.015 4.334 4.320 -0.001 0.000 0.205 633 K C 0.598 177.216 176.600 0.029 0.000 1.035 633 K CA -0.267 56.041 56.287 0.034 0.000 1.188 633 K CB 0.322 32.830 32.500 0.012 0.000 0.894 633 K HN 0.200 nan 8.250 nan 0.000 0.497 634 K N 1.255 121.679 120.400 0.040 0.000 2.118 634 K HA 0.062 4.381 4.320 -0.001 0.000 0.267 634 K C -0.003 176.605 176.600 0.013 0.000 0.991 634 K CA -0.386 55.915 56.287 0.023 0.000 0.916 634 K CB 1.012 33.528 32.500 0.027 0.000 1.041 634 K HN 0.042 nan 8.250 nan 0.000 0.455 635 M N 5.690 125.283 119.600 -0.011 0.000 2.842 635 M HA -0.043 4.437 4.480 -0.001 0.000 0.314 635 M C -0.628 175.641 176.300 -0.052 0.000 1.646 635 M CA 0.534 55.817 55.300 -0.028 0.000 1.484 635 M CB -0.852 31.723 32.600 -0.042 0.000 1.727 635 M HN 0.461 nan 8.290 nan 0.000 0.468 636 D N 4.144 124.528 120.400 -0.027 0.000 3.033 636 D HA -0.081 4.558 4.640 -0.001 0.000 0.279 636 D C 0.890 177.114 176.300 -0.126 0.000 1.500 636 D CA 0.333 54.307 54.000 -0.044 0.000 1.355 636 D CB -0.399 40.409 40.800 0.014 0.000 1.182 636 D HN 0.590 nan 8.370 nan 0.000 0.593 637 A N 2.152 124.832 122.820 -0.233 0.000 2.081 637 A HA -0.049 4.271 4.320 -0.001 0.000 0.214 637 A C 0.559 177.797 177.584 -0.578 0.000 1.158 637 A CA 0.319 52.127 52.037 -0.381 0.000 0.724 637 A CB -0.147 18.578 19.000 -0.458 0.000 0.826 637 A HN 0.603 nan 8.150 nan 0.000 0.463 638 H N 0.503 119.339 119.070 -0.390 0.000 2.697 638 H HA 0.349 4.904 4.556 -0.001 0.000 0.270 638 H C -2.527 172.664 175.328 -0.229 0.000 1.188 638 H CA -2.001 53.729 56.048 -0.529 0.000 1.322 638 H CB 1.208 30.244 29.762 -1.210 0.000 1.405 638 H HN 0.336 nan 8.280 nan 0.000 0.502 639 P HA 0.188 nan 4.420 nan 0.000 0.279 639 P C -2.706 174.553 177.300 -0.069 0.000 1.276 639 P CA -1.989 61.085 63.100 -0.043 0.000 0.801 639 P CB 0.802 32.472 31.700 -0.050 0.000 1.127 640 P HA 0.360 nan 4.420 nan 0.000 0.280 640 P C -0.523 176.656 177.300 -0.203 0.000 1.244 640 P CA -0.092 62.849 63.100 -0.264 0.000 0.784 640 P CB 0.888 32.259 31.700 -0.549 0.000 0.913 641 R N 1.652 122.046 120.500 -0.177 0.000 2.711 641 R HA 0.714 5.054 4.340 -0.001 0.000 0.284 641 R C -0.700 175.364 176.300 -0.393 0.000 0.968 641 R CA -1.067 54.844 56.100 -0.316 0.000 0.924 641 R CB 1.554 31.677 30.300 -0.295 0.000 1.162 641 R HN 0.371 nan 8.270 nan 0.000 0.465 642 L N 2.189 123.051 121.223 -0.602 0.000 2.381 642 L HA 0.642 4.982 4.340 -0.001 0.000 0.268 642 L C -1.735 174.762 176.870 -0.622 0.000 0.997 642 L CA -0.356 54.248 54.840 -0.394 0.000 0.818 642 L CB 1.432 43.351 42.059 -0.234 0.000 1.310 642 L HN 0.481 nan 8.230 nan 0.000 0.416 643 F N 2.947 122.910 119.950 0.021 0.000 2.588 643 F HA 0.850 5.376 4.527 -0.001 0.000 0.314 643 F C 0.183 176.038 175.800 0.091 0.000 1.069 643 F CA -0.566 57.462 58.000 0.047 0.000 0.931 643 F CB 2.015 41.052 39.000 0.062 0.000 1.260 643 F HN 0.639 nan 8.300 nan 0.000 0.465 644 A N 0.924 123.892 122.820 0.245 0.000 2.317 644 A HA 0.734 5.053 4.320 -0.001 0.000 0.327 644 A C -1.317 176.329 177.584 0.103 0.000 1.178 644 A CA -0.502 51.635 52.037 0.166 0.000 0.817 644 A CB 0.628 19.688 19.000 0.099 0.000 1.189 644 A HN 0.865 nan 8.150 nan 0.000 0.489 645 C N 1.466 120.815 119.300 0.081 0.000 2.340 645 C HA 0.808 5.267 4.460 -0.001 0.000 0.323 645 C C 0.348 175.270 174.990 -0.114 0.000 1.260 645 C CA -0.465 58.466 59.018 -0.146 0.000 1.464 645 C CB 0.473 28.288 27.740 0.124 0.000 2.156 645 C HN 0.879 nan 8.230 nan 0.000 0.476 646 S N 2.047 117.572 115.700 -0.293 0.000 2.619 646 S HA 0.394 4.863 4.470 -0.001 0.000 0.280 646 S C 0.104 174.664 174.600 -0.067 0.000 1.150 646 S CA -0.636 57.521 58.200 -0.073 0.000 0.978 646 S CB 0.541 63.730 63.200 -0.019 0.000 1.041 646 S HN 0.903 nan 8.310 nan 0.000 0.485 647 N N 4.148 122.916 118.700 0.113 0.000 2.320 647 N HA 0.133 4.872 4.740 -0.001 0.000 0.237 647 N C 1.060 176.621 175.510 0.087 0.000 1.129 647 N CA -0.720 52.417 53.050 0.145 0.000 0.854 647 N CB 0.265 38.909 38.487 0.262 0.000 1.083 647 N HN 0.324 nan 8.380 nan 0.000 0.504 648 K N 1.737 122.171 120.400 0.057 0.000 2.052 648 K HA -0.174 4.145 4.320 -0.001 0.000 0.215 648 K C 1.848 178.471 176.600 0.039 0.000 1.053 648 K CA 1.481 57.795 56.287 0.045 0.000 0.934 648 K CB -0.405 32.116 32.500 0.035 0.000 0.717 648 K HN 0.574 nan 8.250 nan 0.000 0.450 649 I N -1.737 118.852 120.570 0.032 0.000 3.454 649 I HA 0.083 4.252 4.170 -0.001 0.000 0.297 649 I C 0.646 176.786 176.117 0.039 0.000 1.298 649 I CA 0.792 62.110 61.300 0.030 0.000 1.297 649 I CB -0.775 37.239 38.000 0.023 0.000 1.017 649 I HN 0.241 nan 8.210 nan 0.000 0.528 650 G N 1.981 110.811 108.800 0.050 0.000 2.212 650 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.255 650 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.255 650 G C 0.013 174.954 174.900 0.067 0.000 1.062 650 G CA 0.235 45.367 45.100 0.055 0.000 0.815 650 G HN 0.847 nan 8.290 nan 0.000 0.497 651 R N -1.624 118.932 120.500 0.093 0.000 4.264 651 R HA 0.390 4.729 4.340 -0.001 0.000 0.269 651 R C -0.755 175.639 176.300 0.156 0.000 1.051 651 R CA -0.808 55.357 56.100 0.109 0.000 1.332 651 R CB -0.466 29.875 30.300 0.068 0.000 1.251 651 R HN 0.515 nan 8.270 nan 0.000 0.538 652 F N 4.853 124.815 119.950 0.020 0.000 2.602 652 F HA 0.376 4.902 4.527 -0.001 0.000 0.385 652 F C -0.438 175.382 175.800 0.032 0.000 1.063 652 F CA 0.808 58.824 58.000 0.027 0.000 1.233 652 F CB 0.622 39.633 39.000 0.018 0.000 1.067 652 F HN 0.235 nan 8.300 nan 0.000 0.564 653 V N 7.558 127.209 119.914 -0.438 0.000 2.709 653 V HA 0.433 4.552 4.120 -0.001 0.000 0.308 653 V C -0.222 175.620 176.094 -0.419 0.000 1.062 653 V CA -0.942 61.184 62.300 -0.290 0.000 0.901 653 V CB 2.062 33.808 31.823 -0.128 0.000 1.003 653 V HN 0.470 nan 8.190 nan 0.000 0.425 654 I N 3.775 124.221 120.570 -0.207 0.000 2.436 654 I HA 0.573 4.743 4.170 -0.001 0.000 0.289 654 I C -0.387 175.774 176.117 0.072 0.000 1.010 654 I CA -0.470 60.784 61.300 -0.076 0.000 1.098 654 I CB 2.051 40.062 38.000 0.019 0.000 1.266 654 I HN 0.668 nan 8.210 nan 0.000 0.434 655 E N 4.774 125.048 120.200 0.123 0.000 2.288 655 E HA 0.350 4.699 4.350 -0.001 0.000 0.268 655 E C -1.137 175.582 176.600 0.198 0.000 0.885 655 E CA -0.864 55.622 56.400 0.144 0.000 0.767 655 E CB 3.001 32.740 29.700 0.065 0.000 1.220 655 E HN 0.526 nan 8.360 nan 0.000 0.427 656 E N 2.140 122.418 120.200 0.130 0.000 2.200 656 E HA 0.229 4.579 4.350 -0.001 0.000 0.283 656 E C -0.827 175.684 176.600 -0.148 0.000 1.015 656 E CA -0.587 55.733 56.400 -0.132 0.000 0.819 656 E CB 1.188 30.751 29.700 -0.228 0.000 1.081 656 E HN 0.165 nan 8.360 nan 0.000 0.397 657 V N 7.236 127.026 119.914 -0.205 0.000 2.637 657 V HA 0.190 4.309 4.120 -0.001 0.000 0.296 657 V C -1.646 174.350 176.094 -0.163 0.000 1.046 657 V CA -0.878 61.339 62.300 -0.138 0.000 1.066 657 V CB 0.774 32.523 31.823 -0.124 0.000 0.968 657 V HN 0.785 nan 8.190 nan 0.000 0.483 658 P HA 0.584 nan 4.420 nan 0.000 0.289 658 P C 0.122 177.368 177.300 -0.091 0.000 1.300 658 P CA 0.308 63.350 63.100 -0.096 0.000 0.828 658 P CB 1.201 32.864 31.700 -0.060 0.000 1.235 659 G N 0.166 108.919 108.800 -0.078 0.000 2.806 659 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.236 659 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.236 659 G C -0.487 174.363 174.900 -0.084 0.000 1.387 659 G CA -0.541 44.517 45.100 -0.069 0.000 0.884 659 G HN 0.638 nan 8.290 nan 0.000 0.560 660 E N -0.365 119.795 120.200 -0.067 0.000 2.481 660 E HA 0.135 4.485 4.350 -0.001 0.000 0.263 660 E C 0.979 177.515 176.600 -0.106 0.000 0.992 660 E CA 0.033 56.388 56.400 -0.075 0.000 0.938 660 E CB 0.269 29.944 29.700 -0.042 0.000 0.933 660 E HN 0.480 nan 8.360 nan 0.000 0.453 661 L N 4.083 125.200 121.223 -0.177 0.000 2.385 661 L HA 0.138 4.478 4.340 -0.001 0.000 0.281 661 L C 0.530 177.334 176.870 -0.110 0.000 1.106 661 L CA 0.111 54.772 54.840 -0.298 0.000 0.856 661 L CB -0.116 41.520 42.059 -0.704 0.000 1.186 661 L HN 0.219 nan 8.230 nan 0.000 0.453 662 M N 2.285 121.918 119.600 0.055 0.000 2.644 662 M HA 0.219 4.699 4.480 -0.001 0.000 0.316 662 M C 0.780 177.219 176.300 0.233 0.000 1.200 662 M CA -0.502 54.888 55.300 0.151 0.000 0.944 662 M CB 1.878 34.478 32.600 0.001 0.000 1.691 662 M HN 0.538 nan 8.290 nan 0.000 0.471 663 Q N 0.804 120.574 119.800 -0.050 0.000 2.096 663 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 663 Q C 1.554 177.290 176.000 -0.439 0.000 0.982 663 Q CA 1.805 57.297 55.803 -0.518 0.000 0.850 663 Q CB 0.208 28.169 28.738 -1.294 0.000 0.901 663 Q HN 0.596 nan 8.270 nan 0.000 0.422 664 E N 0.876 120.862 120.200 -0.357 0.000 2.147 664 E HA -0.242 4.108 4.350 -0.001 0.000 0.199 664 E C 1.344 177.940 176.600 -0.006 0.000 1.005 664 E CA 1.453 57.800 56.400 -0.088 0.000 0.810 664 E CB -0.192 29.504 29.700 -0.007 0.000 0.736 664 E HN 0.427 nan 8.360 nan 0.000 0.460 665 D N -0.077 120.316 120.400 -0.011 0.000 2.263 665 D HA -0.125 4.515 4.640 -0.001 0.000 0.208 665 D C 0.451 176.754 176.300 0.005 0.000 0.971 665 D CA 0.400 54.408 54.000 0.014 0.000 0.867 665 D CB -0.060 40.754 40.800 0.023 0.000 0.929 665 D HN 0.226 nan 8.370 nan 0.000 0.492 666 L N 1.434 122.622 121.223 -0.059 0.000 2.401 666 L HA 0.232 4.571 4.340 -0.001 0.000 0.283 666 L C 0.482 177.329 176.870 -0.037 0.000 1.151 666 L CA -0.636 54.045 54.840 -0.265 0.000 0.942 666 L CB 0.583 42.156 42.059 -0.811 0.000 1.283 666 L HN -0.177 nan 8.230 nan 0.000 0.442 667 A N 1.762 124.636 122.820 0.090 0.000 2.515 667 A HA 0.198 4.517 4.320 -0.001 0.000 0.263 667 A C 1.501 179.291 177.584 0.343 0.000 1.096 667 A CA 0.160 52.316 52.037 0.198 0.000 0.769 667 A CB 0.105 19.201 19.000 0.160 0.000 1.040 667 A HN 0.828 nan 8.150 nan 0.000 0.505 668 T N -0.535 114.210 114.554 0.318 0.000 3.072 668 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 668 T C 0.621 175.415 174.700 0.158 0.000 1.127 668 T CA 1.439 63.699 62.100 0.267 0.000 1.107 668 T CB -0.264 68.686 68.868 0.137 0.000 0.910 668 T HN 0.655 nan 8.240 nan 0.000 0.513 669 D N 0.920 121.414 120.400 0.157 0.000 2.305 669 D HA 0.084 4.723 4.640 -0.001 0.000 0.206 669 D C 0.123 176.503 176.300 0.134 0.000 0.974 669 D CA 0.236 54.304 54.000 0.113 0.000 0.871 669 D CB -0.042 40.816 40.800 0.097 0.000 0.947 669 D HN 0.420 nan 8.370 nan 0.000 0.516 670 D N 0.314 120.829 120.400 0.191 0.000 2.388 670 D HA 0.286 4.926 4.640 -0.001 0.000 0.254 670 D C 0.002 176.466 176.300 0.273 0.000 1.111 670 D CA -0.575 53.554 54.000 0.214 0.000 0.993 670 D CB 1.972 42.901 40.800 0.214 0.000 1.118 670 D HN -0.273 nan 8.370 nan 0.000 0.502 671 V N 1.611 121.694 119.914 0.281 0.000 2.617 671 V HA 0.422 4.541 4.120 -0.001 0.000 0.298 671 V C 0.187 176.525 176.094 0.407 0.000 1.048 671 V CA -0.514 61.987 62.300 0.335 0.000 0.964 671 V CB 1.252 33.247 31.823 0.286 0.000 1.004 671 V HN 0.382 nan 8.190 nan 0.000 0.466 672 M N 4.567 124.479 119.600 0.520 0.000 2.662 672 M HA 0.623 5.102 4.480 -0.001 0.000 0.310 672 M C -1.078 175.509 176.300 0.478 0.000 1.204 672 M CA -0.544 55.035 55.300 0.466 0.000 0.891 672 M CB 2.100 34.955 32.600 0.424 0.000 1.732 672 M HN 0.330 nan 8.290 nan 0.000 0.467 673 L N 2.539 124.030 121.223 0.446 0.000 2.376 673 L HA 0.564 4.903 4.340 -0.001 0.000 0.275 673 L C -1.152 175.982 176.870 0.439 0.000 0.987 673 L CA -0.491 54.613 54.840 0.439 0.000 0.828 673 L CB 2.286 44.574 42.059 0.382 0.000 1.249 673 L HN 0.529 nan 8.230 nan 0.000 0.409 674 L N 3.827 125.316 121.223 0.443 0.000 2.318 674 L HA 0.409 4.748 4.340 -0.001 0.000 0.277 674 L C -0.934 176.088 176.870 0.252 0.000 1.008 674 L CA -0.347 54.680 54.840 0.312 0.000 0.846 674 L CB 1.555 43.830 42.059 0.360 0.000 1.220 674 L HN 0.548 nan 8.230 nan 0.000 0.423 675 D N 2.880 123.352 120.400 0.119 0.000 2.347 675 D HA 0.126 4.765 4.640 -0.001 0.000 0.235 675 D C 0.622 176.878 176.300 -0.073 0.000 1.149 675 D CA -0.059 53.965 54.000 0.041 0.000 0.850 675 D CB 1.399 42.249 40.800 0.083 0.000 1.061 675 D HN 0.545 nan 8.370 nan 0.000 0.487 676 T N 1.623 116.105 114.554 -0.120 0.000 3.242 676 T HA 0.067 4.417 4.350 -0.001 0.000 0.253 676 T C 1.470 176.171 174.700 0.000 0.000 0.946 676 T CA -0.696 61.249 62.100 -0.259 0.000 0.944 676 T CB -0.612 68.035 68.868 -0.368 0.000 1.122 676 T HN 0.604 nan 8.240 nan 0.000 0.546 677 W N 2.214 123.423 121.300 -0.152 0.000 1.473 677 W HA -0.447 4.213 4.660 -0.001 0.000 0.303 677 W C 1.006 177.470 176.519 -0.092 0.000 1.771 677 W CA 2.698 59.972 57.345 -0.118 0.000 2.198 677 W CB -1.247 28.166 29.460 -0.077 0.000 0.987 677 W HN 0.716 nan 8.180 nan 0.000 0.456 678 D N 0.296 120.715 120.400 0.031 0.000 2.234 678 D HA -0.088 4.551 4.640 -0.001 0.000 0.205 678 D C 1.012 177.242 176.300 -0.117 0.000 0.962 678 D CA 1.512 55.494 54.000 -0.030 0.000 0.855 678 D CB -0.094 40.756 40.800 0.083 0.000 0.951 678 D HN 0.439 nan 8.370 nan 0.000 0.500 679 Q N 0.093 119.807 119.800 -0.143 0.000 2.416 679 Q HA 0.471 4.811 4.340 -0.001 0.000 0.281 679 Q C -2.157 173.663 176.000 -0.300 0.000 1.067 679 Q CA -0.874 54.779 55.803 -0.249 0.000 0.809 679 Q CB 2.730 31.289 28.738 -0.298 0.000 1.418 679 Q HN -0.071 nan 8.270 nan 0.000 0.411 680 V N 3.323 123.049 119.914 -0.313 0.000 2.407 680 V HA 0.471 4.590 4.120 -0.001 0.000 0.291 680 V C -1.000 175.000 176.094 -0.156 0.000 1.018 680 V CA -0.569 61.629 62.300 -0.171 0.000 0.842 680 V CB 0.866 32.649 31.823 -0.067 0.000 0.996 680 V HN 0.637 nan 8.190 nan 0.000 0.426 681 F N 3.246 123.314 119.950 0.198 0.000 2.404 681 F HA 0.484 5.010 4.527 -0.001 0.000 0.345 681 F C 0.423 176.388 175.800 0.274 0.000 1.110 681 F CA -0.684 57.478 58.000 0.271 0.000 1.130 681 F CB 1.573 40.872 39.000 0.497 0.000 1.129 681 F HN 0.199 nan 8.300 nan 0.000 0.500 682 V N 3.585 123.724 119.914 0.375 0.000 2.304 682 V HA 0.011 4.130 4.120 -0.001 0.000 0.262 682 V C -0.604 175.682 176.094 0.319 0.000 1.061 682 V CA -0.895 61.598 62.300 0.321 0.000 0.872 682 V CB -0.076 31.860 31.823 0.188 0.000 1.077 682 V HN 0.748 nan 8.190 nan 0.000 0.480 683 W N 5.774 127.199 121.300 0.209 0.000 2.419 683 W HA 0.462 5.121 4.660 -0.001 0.000 0.312 683 W C -0.236 176.330 176.519 0.077 0.000 1.323 683 W CA -0.251 57.144 57.345 0.084 0.000 1.293 683 W CB 0.944 30.511 29.460 0.179 0.000 1.324 683 W HN 0.375 nan 8.180 nan 0.000 0.512 684 V N 8.246 127.914 119.914 -0.411 0.000 2.304 684 V HA 0.346 4.465 4.120 -0.001 0.000 0.269 684 V C 1.032 176.652 176.094 -0.789 0.000 1.036 684 V CA -0.822 61.249 62.300 -0.382 0.000 0.840 684 V CB 0.249 31.927 31.823 -0.242 0.000 1.036 684 V HN 0.734 nan 8.190 nan 0.000 0.466 685 G N 3.071 111.492 108.800 -0.632 0.000 2.305 685 G HA2 0.089 4.048 3.960 -0.001 0.000 0.243 685 G HA3 0.089 4.048 3.960 -0.001 0.000 0.243 685 G C 0.911 175.622 174.900 -0.315 0.000 1.288 685 G CA -0.091 44.693 45.100 -0.528 0.000 0.901 685 G HN 0.796 nan 8.290 nan 0.000 0.516 686 K N 1.184 121.388 120.400 -0.327 0.000 2.097 686 K HA -0.198 4.121 4.320 -0.001 0.000 0.214 686 K C 1.400 177.943 176.600 -0.095 0.000 1.052 686 K CA 2.305 58.481 56.287 -0.185 0.000 0.932 686 K CB 0.077 32.480 32.500 -0.161 0.000 0.716 686 K HN 0.533 nan 8.250 nan 0.000 0.455 687 D N -0.113 120.254 120.400 -0.055 0.000 2.358 687 D HA 0.033 4.673 4.640 -0.001 0.000 0.224 687 D C 0.158 176.464 176.300 0.009 0.000 1.123 687 D CA 0.204 54.199 54.000 -0.009 0.000 0.833 687 D CB 0.118 40.930 40.800 0.020 0.000 0.946 687 D HN 0.308 nan 8.370 nan 0.000 0.505 688 S N -0.342 115.356 115.700 -0.004 0.000 2.661 688 S HA 0.332 4.802 4.470 -0.001 0.000 0.265 688 S C 0.329 174.941 174.600 0.019 0.000 1.225 688 S CA -0.599 57.618 58.200 0.029 0.000 0.986 688 S CB 1.876 65.100 63.200 0.039 0.000 1.008 688 S HN -0.026 nan 8.310 nan 0.000 0.565 689 Q N -0.528 119.296 119.800 0.040 0.000 2.418 689 Q HA 0.390 4.729 4.340 -0.001 0.000 0.276 689 Q C 0.447 176.459 176.000 0.020 0.000 1.081 689 Q CA -1.035 54.785 55.803 0.028 0.000 0.864 689 Q CB 1.031 29.793 28.738 0.041 0.000 1.384 689 Q HN 0.698 nan 8.270 nan 0.000 0.467 690 E N 0.871 121.072 120.200 0.002 0.000 2.216 690 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 690 E C 1.214 177.799 176.600 -0.026 0.000 0.988 690 E CA 0.945 57.335 56.400 -0.015 0.000 0.834 690 E CB 0.399 30.084 29.700 -0.024 0.000 0.772 690 E HN 0.546 nan 8.360 nan 0.000 0.479 691 E N 1.008 121.198 120.200 -0.017 0.000 2.150 691 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 691 E C 1.844 178.397 176.600 -0.079 0.000 0.985 691 E CA 0.781 57.151 56.400 -0.051 0.000 0.814 691 E CB -0.063 29.623 29.700 -0.023 0.000 0.752 691 E HN 0.297 nan 8.360 nan 0.000 0.466 692 E N 0.516 120.736 120.200 0.033 0.000 2.077 692 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 692 E C 1.922 178.556 176.600 0.056 0.000 0.989 692 E CA 1.172 57.658 56.400 0.144 0.000 0.800 692 E CB -0.022 29.815 29.700 0.228 0.000 0.746 692 E HN 0.093 nan 8.360 nan 0.000 0.452 693 K N 0.157 120.563 120.400 0.010 0.000 2.103 693 K HA -0.087 4.233 4.320 -0.001 0.000 0.204 693 K C 1.992 178.552 176.600 -0.065 0.000 1.052 693 K CA 1.446 57.731 56.287 -0.004 0.000 0.945 693 K CB 0.089 32.580 32.500 -0.015 0.000 0.722 693 K HN -0.016 nan 8.250 nan 0.000 0.443 694 T N 1.705 116.192 114.554 -0.113 0.000 2.639 694 T HA -0.112 4.237 4.350 -0.001 0.000 0.261 694 T C 1.422 175.980 174.700 -0.237 0.000 1.053 694 T CA 1.438 63.452 62.100 -0.143 0.000 1.158 694 T CB -0.240 68.551 68.868 -0.129 0.000 0.863 694 T HN 0.307 nan 8.240 nan 0.000 0.413 695 E N 1.603 121.540 120.200 -0.438 0.000 2.114 695 E HA -0.204 4.146 4.350 -0.001 0.000 0.199 695 E C 2.525 178.798 176.600 -0.545 0.000 1.008 695 E CA 1.376 57.330 56.400 -0.743 0.000 0.810 695 E CB -0.652 28.010 29.700 -1.730 0.000 0.739 695 E HN 0.524 nan 8.360 nan 0.000 0.456 696 A N 1.546 124.167 122.820 -0.331 0.000 1.917 696 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 696 A C 2.436 180.054 177.584 0.058 0.000 1.182 696 A CA 1.395 53.496 52.037 0.106 0.000 0.633 696 A CB -0.800 18.340 19.000 0.232 0.000 0.819 696 A HN 0.181 nan 8.150 nan 0.000 0.448 697 L N -0.750 120.464 121.223 -0.015 0.000 2.017 697 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 697 L C 2.786 179.630 176.870 -0.043 0.000 1.073 697 L CA 1.912 56.742 54.840 -0.017 0.000 0.745 697 L CB -0.989 41.047 42.059 -0.038 0.000 0.894 697 L HN 0.399 nan 8.230 nan 0.000 0.432 698 T N -1.350 113.150 114.554 -0.089 0.000 2.881 698 T HA -0.135 4.215 4.350 -0.001 0.000 0.270 698 T C 2.089 176.730 174.700 -0.098 0.000 1.068 698 T CA 1.384 63.425 62.100 -0.098 0.000 1.131 698 T CB -0.094 68.699 68.868 -0.125 0.000 0.871 698 T HN 0.258 nan 8.240 nan 0.000 0.479 699 S N 1.547 117.206 115.700 -0.068 0.000 2.371 699 S HA 0.055 4.525 4.470 -0.001 0.000 0.224 699 S C 2.663 177.219 174.600 -0.074 0.000 1.029 699 S CA 0.798 58.940 58.200 -0.097 0.000 0.978 699 S CB -0.575 62.675 63.200 0.083 0.000 0.833 699 S HN 0.609 nan 8.310 nan 0.000 0.466 700 A N 1.641 124.498 122.820 0.063 0.000 1.978 700 A HA -0.181 4.139 4.320 -0.001 0.000 0.220 700 A C 2.028 179.620 177.584 0.013 0.000 1.170 700 A CA 1.872 53.969 52.037 0.100 0.000 0.636 700 A CB -0.460 18.584 19.000 0.074 0.000 0.810 700 A HN 0.469 nan 8.150 nan 0.000 0.448 701 K N -0.615 119.758 120.400 -0.044 0.000 2.031 701 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 701 K C 2.376 178.916 176.600 -0.101 0.000 1.049 701 K CA 1.115 57.359 56.287 -0.071 0.000 0.939 701 K CB -0.224 32.233 32.500 -0.072 0.000 0.717 701 K HN 0.428 nan 8.250 nan 0.000 0.438 702 R N -0.278 120.129 120.500 -0.155 0.000 2.091 702 R HA -0.197 4.142 4.340 -0.001 0.000 0.238 702 R C 1.912 178.066 176.300 -0.243 0.000 1.136 702 R CA 1.773 57.742 56.100 -0.218 0.000 0.959 702 R CB -0.437 29.688 30.300 -0.291 0.000 0.856 702 R HN 0.290 nan 8.270 nan 0.000 0.437 703 Y N 0.753 120.977 120.300 -0.127 0.000 2.034 703 Y HA -0.252 4.297 4.550 -0.001 0.000 0.269 703 Y C 2.420 178.210 175.900 -0.183 0.000 1.125 703 Y CA 1.739 59.745 58.100 -0.158 0.000 1.097 703 Y CB -0.380 37.958 38.460 -0.202 0.000 0.978 703 Y HN -0.016 nan 8.280 nan 0.000 0.480 704 I N 0.197 120.739 120.570 -0.046 0.000 2.290 704 I HA -0.356 3.814 4.170 -0.001 0.000 0.253 704 I C 1.589 177.615 176.117 -0.151 0.000 1.112 704 I CA 1.669 62.860 61.300 -0.181 0.000 1.377 704 I CB -0.408 37.491 38.000 -0.168 0.000 1.060 704 I HN 0.401 nan 8.210 nan 0.000 0.428 705 E N -0.573 119.567 120.200 -0.099 0.000 2.479 705 E HA -0.025 4.325 4.350 -0.001 0.000 0.193 705 E C 1.862 178.432 176.600 -0.050 0.000 1.049 705 E CA 0.193 56.547 56.400 -0.077 0.000 0.870 705 E CB 0.172 29.830 29.700 -0.071 0.000 0.944 705 E HN 0.359 nan 8.360 nan 0.000 0.492 706 T N 1.016 115.549 114.554 -0.036 0.000 2.652 706 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 706 T C 0.810 175.536 174.700 0.043 0.000 1.039 706 T CA 1.395 63.502 62.100 0.012 0.000 1.153 706 T CB -0.004 68.903 68.868 0.066 0.000 0.863 706 T HN 0.012 nan 8.240 nan 0.000 0.428 707 D N 0.077 120.513 120.400 0.061 0.000 2.502 707 D HA 0.287 4.927 4.640 -0.001 0.000 0.301 707 D C -1.971 174.368 176.300 0.065 0.000 1.202 707 D CA -2.214 51.846 54.000 0.099 0.000 0.878 707 D CB 1.073 41.995 40.800 0.202 0.000 1.062 707 D HN 0.046 nan 8.370 nan 0.000 0.499 708 P HA -0.200 nan 4.420 nan 0.000 0.218 708 P C 1.240 178.557 177.300 0.028 0.000 1.154 708 P CA 1.504 64.603 63.100 -0.001 0.000 0.872 708 P CB 0.251 31.951 31.700 -0.001 0.000 0.790 709 A N -0.980 121.875 122.820 0.059 0.000 2.024 709 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 709 A C 1.514 179.173 177.584 0.125 0.000 1.164 709 A CA 1.647 53.731 52.037 0.078 0.000 0.643 709 A CB -0.940 18.106 19.000 0.076 0.000 0.806 709 A HN 0.183 nan 8.150 nan 0.000 0.451 710 N N -0.799 118.014 118.700 0.188 0.000 2.458 710 N HA 0.302 5.041 4.740 -0.001 0.000 0.274 710 N C -0.348 175.441 175.510 0.466 0.000 1.242 710 N CA 0.047 53.291 53.050 0.323 0.000 0.904 710 N CB 0.552 39.272 38.487 0.387 0.000 1.206 710 N HN 0.568 nan 8.380 nan 0.000 0.510 711 R N 0.286 120.910 120.500 0.206 0.000 2.736 711 R HA 0.120 4.459 4.340 -0.001 0.000 0.250 711 R C -1.755 174.509 176.300 -0.060 0.000 1.098 711 R CA -0.509 55.574 56.100 -0.028 0.000 0.978 711 R CB 0.494 30.535 30.300 -0.433 0.000 1.263 711 R HN -0.144 nan 8.270 nan 0.000 0.460 712 D N 2.932 123.292 120.400 -0.066 0.000 2.406 712 D HA 0.062 4.701 4.640 -0.001 0.000 0.234 712 D C 0.605 176.858 176.300 -0.078 0.000 1.196 712 D CA -0.191 53.781 54.000 -0.047 0.000 0.881 712 D CB 0.647 41.424 40.800 -0.038 0.000 1.205 712 D HN 0.407 nan 8.370 nan 0.000 0.453 713 R N 1.200 121.671 120.500 -0.049 0.000 2.276 713 R HA 0.023 4.363 4.340 -0.001 0.000 0.203 713 R C 1.519 177.784 176.300 -0.058 0.000 1.017 713 R CA 0.439 56.507 56.100 -0.053 0.000 1.010 713 R CB -0.240 30.040 30.300 -0.032 0.000 0.900 713 R HN 0.347 nan 8.270 nan 0.000 0.469 714 R N 0.735 121.203 120.500 -0.054 0.000 2.190 714 R HA 0.012 4.352 4.340 -0.001 0.000 0.209 714 R C 0.364 176.614 176.300 -0.082 0.000 1.100 714 R CA 1.067 57.135 56.100 -0.053 0.000 0.887 714 R CB -1.314 28.964 30.300 -0.036 0.000 0.767 714 R HN -0.002 nan 8.270 nan 0.000 0.466 715 T N 2.414 116.906 114.554 -0.103 0.000 2.528 715 T HA -0.087 4.262 4.350 -0.001 0.000 0.498 715 T C -2.349 172.273 174.700 -0.129 0.000 0.801 715 T CA 0.233 62.244 62.100 -0.147 0.000 2.620 715 T CB -1.218 67.519 68.868 -0.218 0.000 1.643 715 T HN 0.312 nan 8.240 nan 0.000 0.454 716 P HA 0.391 nan 4.420 nan 0.000 0.272 716 P C 0.090 177.308 177.300 -0.135 0.000 1.223 716 P CA -0.436 62.600 63.100 -0.108 0.000 0.784 716 P CB 0.738 32.380 31.700 -0.098 0.000 0.923 717 I N 1.309 121.820 120.570 -0.098 0.000 2.392 717 I HA 0.311 4.480 4.170 -0.001 0.000 0.295 717 I C 0.259 176.340 176.117 -0.061 0.000 0.985 717 I CA -0.184 61.067 61.300 -0.083 0.000 1.221 717 I CB 1.510 39.486 38.000 -0.041 0.000 1.366 717 I HN 0.184 nan 8.210 nan 0.000 0.467 718 T N 4.943 119.469 114.554 -0.047 0.000 2.906 718 T HA 0.313 4.663 4.350 -0.001 0.000 0.302 718 T C -0.256 174.522 174.700 0.130 0.000 1.002 718 T CA -0.507 61.609 62.100 0.027 0.000 0.988 718 T CB 1.327 70.206 68.868 0.018 0.000 0.972 718 T HN 0.170 nan 8.240 nan 0.000 0.447 719 V N 4.473 124.434 119.914 0.078 0.000 2.521 719 V HA 0.429 4.548 4.120 -0.001 0.000 0.286 719 V C 0.573 176.692 176.094 0.043 0.000 1.034 719 V CA -0.418 61.919 62.300 0.062 0.000 1.045 719 V CB 0.476 32.302 31.823 0.005 0.000 0.974 719 V HN 0.761 nan 8.190 nan 0.000 0.480 720 V N 2.901 122.821 119.914 0.011 0.000 2.735 720 V HA 0.700 4.820 4.120 -0.001 0.000 0.310 720 V C -0.524 175.398 176.094 -0.286 0.000 1.061 720 V CA -1.046 61.195 62.300 -0.099 0.000 0.913 720 V CB 2.060 33.805 31.823 -0.130 0.000 1.005 720 V HN 0.765 nan 8.190 nan 0.000 0.428 721 K N 2.651 122.894 120.400 -0.261 0.000 2.118 721 K HA 0.420 4.740 4.320 -0.001 0.000 0.254 721 K C -0.342 176.031 176.600 -0.379 0.000 0.961 721 K CA -0.633 55.439 56.287 -0.358 0.000 0.876 721 K CB 2.128 34.499 32.500 -0.215 0.000 1.077 721 K HN 0.948 nan 8.250 nan 0.000 0.440 722 Q N 0.143 119.524 119.800 -0.699 0.000 2.333 722 Q HA -0.050 4.289 4.340 -0.001 0.000 0.299 722 Q C 0.729 176.605 176.000 -0.207 0.000 1.067 722 Q CA 1.496 56.909 55.803 -0.650 0.000 0.943 722 Q CB 0.135 28.367 28.738 -0.842 0.000 1.233 722 Q HN 0.857 nan 8.270 nan 0.000 0.401 723 G N 3.094 111.823 108.800 -0.117 0.000 2.205 723 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.269 723 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.269 723 G C 0.093 174.751 174.900 -0.403 0.000 0.977 723 G CA 0.693 45.764 45.100 -0.048 0.000 0.652 723 G HN 0.662 nan 8.290 nan 0.000 0.539 724 F N 0.650 120.632 119.950 0.052 0.000 2.791 724 F HA 0.376 4.902 4.527 -0.001 0.000 0.316 724 F C 0.604 176.388 175.800 -0.028 0.000 1.134 724 F CA -0.707 57.297 58.000 0.007 0.000 1.222 724 F CB 0.603 39.570 39.000 -0.055 0.000 1.034 724 F HN 0.007 nan 8.300 nan 0.000 0.516 725 E N 3.704 123.966 120.200 0.104 0.000 2.415 725 E HA 0.052 4.402 4.350 -0.001 0.000 0.260 725 E C -2.050 174.529 176.600 -0.035 0.000 1.016 725 E CA -1.258 55.104 56.400 -0.064 0.000 0.924 725 E CB -0.167 29.479 29.700 -0.091 0.000 0.961 725 E HN 0.063 nan 8.360 nan 0.000 0.459 726 P HA 0.057 nan 4.420 nan 0.000 0.272 726 P C -2.210 175.099 177.300 0.015 0.000 1.240 726 P CA -1.462 61.657 63.100 0.033 0.000 0.791 726 P CB 0.600 32.359 31.700 0.097 0.000 0.978 727 P HA -0.115 nan 4.420 nan 0.000 0.221 727 P C 1.759 179.059 177.300 -0.000 0.000 1.150 727 P CA 1.425 64.497 63.100 -0.046 0.000 0.800 727 P CB -0.269 31.399 31.700 -0.053 0.000 0.787 728 S N -1.654 114.106 115.700 0.099 0.000 2.442 728 S HA -0.166 4.303 4.470 -0.001 0.000 0.236 728 S C 1.776 176.553 174.600 0.294 0.000 1.007 728 S CA 0.609 58.934 58.200 0.209 0.000 0.965 728 S CB -1.410 61.991 63.200 0.335 0.000 0.773 728 S HN 0.091 nan 8.310 nan 0.000 0.504 729 F N 1.892 121.791 119.950 -0.084 0.000 2.188 729 F HA 0.178 4.704 4.527 -0.001 0.000 0.289 729 F C 2.122 177.924 175.800 0.003 0.000 1.082 729 F CA 0.937 58.763 58.000 -0.289 0.000 1.282 729 F CB -0.273 38.351 39.000 -0.627 0.000 1.060 729 F HN 0.064 nan 8.300 nan 0.000 0.493 730 V N 0.941 120.826 119.914 -0.048 0.000 2.407 730 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 730 V C 2.824 178.862 176.094 -0.093 0.000 1.055 730 V CA 1.808 63.912 62.300 -0.326 0.000 1.049 730 V CB -1.864 29.508 31.823 -0.751 0.000 0.662 730 V HN 0.582 nan 8.190 nan 0.000 0.455 731 G N -0.710 107.992 108.800 -0.164 0.000 2.550 731 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.222 731 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.222 731 G C 1.129 175.846 174.900 -0.305 0.000 1.113 731 G CA 0.900 45.842 45.100 -0.263 0.000 0.748 731 G HN 0.696 nan 8.290 nan 0.000 0.585 732 W N -0.739 120.562 121.300 0.002 0.000 3.204 732 W HA 0.462 5.122 4.660 -0.001 0.000 0.249 732 W C -0.203 176.135 176.519 -0.302 0.000 1.322 732 W CA -1.001 56.255 57.345 -0.149 0.000 1.593 732 W CB -0.056 29.232 29.460 -0.287 0.000 1.122 732 W HN -0.095 nan 8.180 nan 0.000 0.710 733 F N 0.835 120.810 119.950 0.042 0.000 2.467 733 F HA 0.290 4.816 4.527 -0.001 0.000 0.336 733 F C 0.045 175.896 175.800 0.085 0.000 1.123 733 F CA -1.563 56.487 58.000 0.083 0.000 0.964 733 F CB 0.905 40.027 39.000 0.203 0.000 1.136 733 F HN -0.433 nan 8.300 nan 0.000 0.447 734 L N 4.656 125.981 121.223 0.170 0.000 2.515 734 L HA 0.554 4.893 4.340 -0.001 0.000 0.281 734 L C 0.410 177.360 176.870 0.134 0.000 1.131 734 L CA 0.327 55.231 54.840 0.108 0.000 0.905 734 L CB -0.832 41.251 42.059 0.039 0.000 1.246 734 L HN 0.777 nan 8.230 nan 0.000 0.463 735 G N 3.795 112.689 108.800 0.156 0.000 2.778 735 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.686 735 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.686 735 G C -1.282 173.763 174.900 0.241 0.000 1.309 735 G CA -0.044 45.148 45.100 0.154 0.000 0.904 735 G HN 1.123 nan 8.290 nan 0.000 0.593 736 W N 3.889 125.174 121.300 -0.025 0.000 3.423 736 W HA 0.466 5.125 4.660 -0.001 0.000 0.330 736 W C -1.505 174.957 176.519 -0.095 0.000 1.102 736 W CA -0.932 56.354 57.345 -0.098 0.000 1.261 736 W CB 1.765 31.185 29.460 -0.067 0.000 1.283 736 W HN 0.767 nan 8.180 nan 0.000 0.447 737 D N 2.991 123.182 120.400 -0.349 0.000 2.249 737 D HA 0.167 4.807 4.640 -0.001 0.000 0.246 737 D C 0.600 176.739 176.300 -0.269 0.000 1.114 737 D CA 0.328 54.206 54.000 -0.203 0.000 0.854 737 D CB 1.338 42.047 40.800 -0.151 0.000 1.132 737 D HN 0.263 nan 8.370 nan 0.000 0.461 738 D N 2.206 122.623 120.400 0.030 0.000 2.363 738 D HA -0.030 4.609 4.640 -0.001 0.000 0.220 738 D C 0.727 177.049 176.300 0.037 0.000 0.994 738 D CA 0.509 54.587 54.000 0.129 0.000 0.890 738 D CB 0.440 41.349 40.800 0.183 0.000 0.906 738 D HN 0.423 nan 8.370 nan 0.000 0.530 739 D N -0.781 119.598 120.400 -0.035 0.000 2.214 739 D HA -0.099 4.540 4.640 -0.001 0.000 0.217 739 D C 1.431 177.681 176.300 -0.084 0.000 0.973 739 D CA 0.344 54.323 54.000 -0.035 0.000 0.880 739 D CB -0.260 40.512 40.800 -0.046 0.000 1.031 739 D HN 0.098 nan 8.370 nan 0.000 0.468 740 Y N 0.399 120.469 120.300 -0.384 0.000 2.923 740 Y HA -0.334 4.215 4.550 -0.001 0.000 0.377 740 Y C 0.708 176.348 175.900 -0.434 0.000 1.241 740 Y CA 1.952 59.695 58.100 -0.595 0.000 2.205 740 Y CB -0.344 37.412 38.460 -1.172 0.000 0.591 740 Y HN 0.105 nan 8.280 nan 0.000 0.583 741 W N 0.000 121.342 121.300 0.069 0.000 2.388 741 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 741 W CA 0.000 57.366 57.345 0.034 0.000 1.226 741 W CB 0.000 29.524 29.460 0.106 0.000 1.126 741 W HN 0.000 nan 8.180 nan 0.000 0.535