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 1p8x_1_B DATA FIRST_RESID 414 DATA SEQUENCE DDGTGQKQIW RIEGSNKVPV DPATYGQFYG GDSYIILYNY RHXXXQGQII 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 0.000 176.456 176.300 0.260 0.000 2.045 414 D CA 0.000 54.154 54.000 0.257 0.000 0.868 414 D CB 0.000 41.100 40.800 0.501 0.000 0.688 415 D N 2.543 123.057 120.400 0.191 0.000 2.328 415 D HA 0.207 4.847 4.640 -0.000 0.000 0.226 415 D C 1.541 177.898 176.300 0.095 0.000 1.066 415 D CA 0.564 54.636 54.000 0.121 0.000 0.861 415 D CB -0.094 40.739 40.800 0.056 0.000 0.912 415 D HN 0.902 nan 8.370 nan 0.000 0.521 416 G N 0.466 109.372 108.800 0.176 0.000 2.155 416 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 416 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 416 G C 1.009 175.934 174.900 0.041 0.000 0.983 416 G CA 1.015 46.056 45.100 -0.097 0.000 0.676 416 G HN 0.631 nan 8.290 nan 0.000 0.528 417 T N -1.680 112.982 114.554 0.181 0.000 3.107 417 T HA 0.493 4.842 4.350 -0.000 0.000 0.249 417 T C 1.670 176.470 174.700 0.166 0.000 1.096 417 T CA 1.033 63.211 62.100 0.130 0.000 1.012 417 T CB 0.538 69.451 68.868 0.074 0.000 0.977 417 T HN 1.358 nan 8.240 nan 0.000 0.527 418 G N 1.803 110.754 108.800 0.252 0.000 2.750 418 G HA2 0.350 4.310 3.960 -0.000 0.000 0.250 418 G HA3 0.350 4.310 3.960 -0.000 0.000 0.250 418 G C -0.151 174.729 174.900 -0.032 0.000 1.230 418 G CA -0.700 44.361 45.100 -0.065 0.000 0.883 418 G HN 0.814 nan 8.290 nan 0.000 0.573 419 Q N -0.897 118.822 119.800 -0.136 0.000 2.299 419 Q HA 0.561 4.900 4.340 -0.000 0.000 0.246 419 Q C -0.241 175.733 176.000 -0.044 0.000 0.935 419 Q CA -0.491 55.287 55.803 -0.042 0.000 0.887 419 Q CB 0.998 29.713 28.738 -0.038 0.000 1.223 419 Q HN 0.609 nan 8.270 nan 0.000 0.439 420 K N 1.240 121.677 120.400 0.061 0.000 2.536 420 K HA 0.439 4.759 4.320 -0.000 0.000 0.269 420 K C -1.264 175.336 176.600 -0.001 0.000 0.965 420 K CA -0.991 55.326 56.287 0.050 0.000 0.860 420 K CB 1.859 34.422 32.500 0.105 0.000 1.423 420 K HN 0.685 nan 8.250 nan 0.000 0.438 421 Q N 1.394 121.104 119.800 -0.149 0.000 2.356 421 Q HA 0.540 4.880 4.340 -0.000 0.000 0.270 421 Q C -1.044 174.587 176.000 -0.614 0.000 1.058 421 Q CA -0.755 54.796 55.803 -0.420 0.000 0.802 421 Q CB 2.578 30.901 28.738 -0.690 0.000 1.303 421 Q HN 0.489 nan 8.270 nan 0.000 0.444 422 I N 1.416 121.566 120.570 -0.699 0.000 2.465 422 I HA 0.499 4.669 4.170 -0.000 0.000 0.291 422 I C -0.790 175.196 176.117 -0.218 0.000 1.014 422 I CA -0.735 60.345 61.300 -0.367 0.000 1.093 422 I CB 1.427 39.127 38.000 -0.500 0.000 1.267 422 I HN 0.402 nan 8.210 nan 0.000 0.431 423 W N 4.684 126.105 121.300 0.202 0.000 2.781 423 W HA 0.543 5.203 4.660 -0.000 0.000 0.345 423 W C -0.258 176.380 176.519 0.198 0.000 1.085 423 W CA -0.775 56.680 57.345 0.184 0.000 1.198 423 W CB 2.287 31.822 29.460 0.125 0.000 1.423 423 W HN 0.316 nan 8.180 nan 0.000 0.532 424 R N 1.813 122.494 120.500 0.301 0.000 2.514 424 R HA 0.437 4.776 4.340 -0.000 0.000 0.301 424 R C -0.812 175.482 176.300 -0.011 0.000 0.962 424 R CA -0.866 55.185 56.100 -0.082 0.000 0.882 424 R CB 1.293 31.495 30.300 -0.165 0.000 1.143 424 R HN 0.345 nan 8.270 nan 0.000 0.452 425 I N 3.835 124.362 120.570 -0.072 0.000 2.517 425 I HA 0.053 4.223 4.170 -0.000 0.000 0.285 425 I C -0.018 176.077 176.117 -0.037 0.000 1.106 425 I CA 0.723 62.011 61.300 -0.020 0.000 1.402 425 I CB 0.801 38.795 38.000 -0.009 0.000 1.399 425 I HN 0.461 nan 8.210 nan 0.000 0.535 426 E N 5.288 125.481 120.200 -0.011 0.000 2.283 426 E HA 0.543 4.893 4.350 -0.000 0.000 0.258 426 E C 0.447 177.043 176.600 -0.006 0.000 0.893 426 E CA -0.350 56.043 56.400 -0.012 0.000 0.798 426 E CB 1.481 31.182 29.700 0.001 0.000 1.242 426 E HN 0.800 nan 8.360 nan 0.000 0.414 427 G N 2.574 111.367 108.800 -0.011 0.000 2.527 427 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.268 427 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.268 427 G C 0.522 175.416 174.900 -0.009 0.000 1.175 427 G CA 0.147 45.242 45.100 -0.009 0.000 0.962 427 G HN 0.456 nan 8.290 nan 0.000 0.560 428 S N 1.976 117.670 115.700 -0.009 0.000 2.597 428 S HA 0.270 4.740 4.470 -0.000 0.000 0.224 428 S C 0.445 175.035 174.600 -0.017 0.000 0.955 428 S CA -0.045 58.148 58.200 -0.013 0.000 0.933 428 S CB -0.112 63.081 63.200 -0.012 0.000 0.788 428 S HN 0.565 nan 8.310 nan 0.000 0.488 429 N N 2.718 121.411 118.700 -0.012 0.000 2.384 429 N HA 0.287 5.027 4.740 -0.000 0.000 0.301 429 N C -0.588 174.919 175.510 -0.005 0.000 1.133 429 N CA -0.574 52.469 53.050 -0.012 0.000 0.853 429 N CB 1.434 39.924 38.487 0.005 0.000 1.241 429 N HN 0.332 nan 8.380 nan 0.000 0.502 430 K N -0.642 119.744 120.400 -0.022 0.000 2.159 430 K HA 0.605 4.924 4.320 -0.000 0.000 0.266 430 K C -1.136 175.547 176.600 0.137 0.000 0.975 430 K CA -0.607 55.688 56.287 0.014 0.000 0.865 430 K CB 1.165 33.568 32.500 -0.162 0.000 1.087 430 K HN 0.126 nan 8.250 nan 0.000 0.446 431 V N 3.654 123.722 119.914 0.257 0.000 2.588 431 V HA 0.331 4.451 4.120 -0.000 0.000 0.304 431 V C -2.408 173.919 176.094 0.388 0.000 1.042 431 V CA -2.443 60.027 62.300 0.283 0.000 0.877 431 V CB 1.669 33.582 31.823 0.150 0.000 0.996 431 V HN 0.823 nan 8.190 nan 0.000 0.425 432 P HA 0.081 nan 4.420 nan 0.000 0.265 432 P C -0.519 176.849 177.300 0.113 0.000 1.193 432 P CA 0.178 63.343 63.100 0.108 0.000 0.765 432 P CB 0.471 32.206 31.700 0.057 0.000 0.823 433 V N 3.298 123.282 119.914 0.117 0.000 2.509 433 V HA 0.081 4.201 4.120 -0.000 0.000 0.284 433 V C 0.647 176.822 176.094 0.135 0.000 1.047 433 V CA -0.439 61.975 62.300 0.191 0.000 0.952 433 V CB 1.031 33.015 31.823 0.269 0.000 0.988 433 V HN 0.550 nan 8.190 nan 0.000 0.469 434 D N 6.692 127.127 120.400 0.058 0.000 2.660 434 D HA -0.025 4.614 4.640 -0.000 0.000 0.253 434 D C -1.514 174.657 176.300 -0.215 0.000 1.256 434 D CA -1.099 52.870 54.000 -0.052 0.000 0.914 434 D CB 1.287 42.073 40.800 -0.025 0.000 1.137 434 D HN 0.246 nan 8.370 nan 0.000 0.542 435 P HA -0.148 nan 4.420 nan 0.000 0.220 435 P C 0.817 177.709 177.300 -0.680 0.000 1.144 435 P CA 1.579 64.076 63.100 -1.004 0.000 0.800 435 P CB 0.150 31.453 31.700 -0.661 0.000 0.772 436 A N -0.922 121.692 122.820 -0.344 0.000 2.168 436 A HA -0.064 4.255 4.320 -0.000 0.000 0.215 436 A C 1.815 179.294 177.584 -0.176 0.000 1.152 436 A CA 1.766 53.672 52.037 -0.218 0.000 0.716 436 A CB -1.288 17.629 19.000 -0.139 0.000 0.794 436 A HN 0.328 nan 8.150 nan 0.000 0.465 437 T N -4.432 110.016 114.554 -0.176 0.000 3.129 437 T HA 0.267 4.617 4.350 -0.000 0.000 0.267 437 T C 0.216 174.831 174.700 -0.142 0.000 1.018 437 T CA -0.455 61.567 62.100 -0.129 0.000 0.903 437 T CB -0.689 68.133 68.868 -0.077 0.000 1.067 437 T HN 0.380 nan 8.240 nan 0.000 0.549 438 Y N 1.615 121.766 120.300 -0.248 0.000 2.805 438 Y HA 0.276 4.826 4.550 -0.000 0.000 0.331 438 Y C 1.848 177.464 175.900 -0.475 0.000 1.241 438 Y CA 0.450 58.380 58.100 -0.283 0.000 1.546 438 Y CB 0.251 38.704 38.460 -0.012 0.000 1.248 438 Y HN 0.518 nan 8.280 nan 0.000 0.559 439 G N 2.869 111.093 108.800 -0.960 0.000 2.352 439 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.204 439 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.204 439 G C -0.348 173.944 174.900 -1.012 0.000 1.004 439 G CA -0.626 43.611 45.100 -1.438 0.000 0.648 439 G HN 0.536 nan 8.290 nan 0.000 0.491 440 Q N 0.145 119.372 119.800 -0.955 0.000 2.290 440 Q HA 0.756 5.096 4.340 -0.000 0.000 0.259 440 Q C -0.930 174.431 176.000 -1.065 0.000 0.941 440 Q CA -0.287 55.026 55.803 -0.816 0.000 0.912 440 Q CB 1.332 29.769 28.738 -0.502 0.000 1.244 440 Q HN 0.297 nan 8.270 nan 0.000 0.441 441 F N 0.484 119.996 119.950 -0.731 0.000 2.603 441 F HA 0.448 4.975 4.527 -0.000 0.000 0.317 441 F C -0.810 174.864 175.800 -0.209 0.000 1.066 441 F CA -1.037 56.610 58.000 -0.587 0.000 0.941 441 F CB 1.168 39.524 39.000 -1.074 0.000 1.291 441 F HN 0.384 nan 8.300 nan 0.000 0.472 442 Y N 0.265 120.893 120.300 0.547 0.000 2.313 442 Y HA 0.373 4.923 4.550 -0.000 0.000 0.332 442 Y C 1.292 177.522 175.900 0.550 0.000 1.071 442 Y CA -0.133 58.274 58.100 0.510 0.000 1.169 442 Y CB 1.437 40.159 38.460 0.437 0.000 1.192 442 Y HN 0.805 nan 8.280 nan 0.000 0.487 443 G N 1.697 110.802 108.800 0.508 0.000 2.509 443 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 443 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 443 G C 1.550 176.631 174.900 0.302 0.000 1.124 443 G CA 0.693 46.033 45.100 0.401 0.000 0.776 443 G HN 0.902 nan 8.290 nan 0.000 0.547 444 G N -0.644 108.354 108.800 0.330 0.000 2.985 444 G HA2 0.235 4.195 3.960 -0.000 0.000 0.209 444 G HA3 0.235 4.195 3.960 -0.000 0.000 0.209 444 G C -0.095 174.924 174.900 0.198 0.000 1.165 444 G CA -0.092 45.131 45.100 0.205 0.000 0.776 444 G HN 0.256 nan 8.290 nan 0.000 0.541 445 D N -0.499 120.102 120.400 0.334 0.000 2.374 445 D HA 0.563 5.203 4.640 -0.000 0.000 0.239 445 D C -0.656 175.822 176.300 0.298 0.000 0.991 445 D CA -0.235 53.913 54.000 0.247 0.000 0.960 445 D CB 1.871 42.777 40.800 0.177 0.000 1.284 445 D HN -0.142 nan 8.370 nan 0.000 0.512 446 S N 0.147 115.911 115.700 0.107 0.000 2.509 446 S HA 0.591 5.061 4.470 -0.000 0.000 0.297 446 S C -1.049 173.628 174.600 0.128 0.000 1.118 446 S CA -0.535 57.782 58.200 0.195 0.000 1.074 446 S CB 0.619 63.874 63.200 0.093 0.000 1.038 446 S HN 0.240 nan 8.310 nan 0.000 0.498 447 Y N 0.855 121.401 120.300 0.411 0.000 2.570 447 Y HA 0.617 5.167 4.550 -0.000 0.000 0.345 447 Y C -0.133 175.988 175.900 0.368 0.000 1.014 447 Y CA -0.978 57.375 58.100 0.421 0.000 1.063 447 Y CB 1.159 39.940 38.460 0.534 0.000 1.272 447 Y HN 0.445 nan 8.280 nan 0.000 0.477 448 I N 3.430 124.324 120.570 0.539 0.000 2.436 448 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 448 I C -1.061 175.378 176.117 0.537 0.000 1.010 448 I CA -0.520 61.057 61.300 0.461 0.000 1.098 448 I CB 1.506 39.717 38.000 0.351 0.000 1.266 448 I HN 0.388 nan 8.210 nan 0.000 0.434 449 I N 6.973 127.808 120.570 0.441 0.000 2.410 449 I HA 0.288 4.457 4.170 -0.000 0.000 0.286 449 I C -0.934 175.390 176.117 0.345 0.000 1.009 449 I CA -0.726 60.784 61.300 0.349 0.000 1.111 449 I CB 2.015 40.193 38.000 0.296 0.000 1.262 449 I HN 0.312 nan 8.210 nan 0.000 0.443 450 L N 8.594 130.016 121.223 0.332 0.000 2.265 450 L HA 0.448 4.787 4.340 -0.000 0.000 0.289 450 L C -1.338 175.643 176.870 0.184 0.000 1.033 450 L CA -0.179 54.831 54.840 0.284 0.000 0.814 450 L CB 0.639 42.942 42.059 0.407 0.000 1.203 450 L HN 0.447 nan 8.230 nan 0.000 0.423 451 Y N 4.432 124.725 120.300 -0.012 0.000 2.446 451 Y HA 0.582 5.132 4.550 -0.000 0.000 0.345 451 Y C -0.967 174.818 175.900 -0.193 0.000 0.984 451 Y CA -0.878 57.161 58.100 -0.101 0.000 1.058 451 Y CB 1.575 39.969 38.460 -0.110 0.000 1.220 451 Y HN 0.736 nan 8.280 nan 0.000 0.455 452 N N 4.512 122.655 118.700 -0.928 0.000 2.372 452 N HA 0.332 5.072 4.740 -0.000 0.000 0.285 452 N C -1.604 173.387 175.510 -0.865 0.000 1.008 452 N CA -0.578 52.078 53.050 -0.657 0.000 0.880 452 N CB 1.140 39.441 38.487 -0.310 0.000 1.239 452 N HN 0.423 nan 8.380 nan 0.000 0.484 453 Y N 0.374 120.494 120.300 -0.300 0.000 2.436 453 Y HA 0.666 5.216 4.550 -0.000 0.000 0.336 453 Y C 0.658 176.549 175.900 -0.014 0.000 1.318 453 Y CA -0.881 57.183 58.100 -0.061 0.000 1.493 453 Y CB 0.655 39.187 38.460 0.119 0.000 1.547 453 Y HN 0.337 nan 8.280 nan 0.000 0.549 454 R N 1.769 122.454 120.500 0.309 0.000 2.695 454 R HA 0.328 4.668 4.340 -0.000 0.000 0.288 454 R C -1.431 175.069 176.300 0.334 0.000 1.344 454 R CA -0.443 55.782 56.100 0.209 0.000 1.005 454 R CB -0.187 30.182 30.300 0.116 0.000 1.233 454 R HN 0.973 nan 8.270 nan 0.000 0.442 460 G N 0.535 109.409 108.800 0.123 0.000 2.484 460 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.218 460 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.218 460 G C 0.466 175.509 174.900 0.237 0.000 1.130 460 G CA 0.747 45.960 45.100 0.188 0.000 0.784 460 G HN 0.277 nan 8.290 nan 0.000 0.543 461 Q N -1.145 118.778 119.800 0.204 0.000 2.456 461 Q HA 0.696 5.036 4.340 -0.000 0.000 0.284 461 Q C -1.686 174.375 176.000 0.101 0.000 1.061 461 Q CA -0.708 55.134 55.803 0.065 0.000 0.799 461 Q CB 3.133 31.889 28.738 0.031 0.000 1.445 461 Q HN 0.180 nan 8.270 nan 0.000 0.411 462 I N 1.212 121.769 120.570 -0.022 0.000 2.656 462 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 462 I C -1.736 174.344 176.117 -0.063 0.000 1.144 462 I CA -0.852 60.414 61.300 -0.058 0.000 1.038 462 I CB 1.579 39.479 38.000 -0.166 0.000 1.244 462 I HN 0.619 nan 8.210 nan 0.000 0.420 463 I N 7.441 127.982 120.570 -0.048 0.000 2.339 463 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 463 I C -1.302 174.830 176.117 0.025 0.000 0.994 463 I CA -0.525 60.806 61.300 0.052 0.000 1.191 463 I CB 1.083 39.129 38.000 0.077 0.000 1.343 463 I HN 0.439 nan 8.210 nan 0.000 0.458 464 Y N 4.607 125.001 120.300 0.157 0.000 2.328 464 Y HA 0.313 4.863 4.550 -0.000 0.000 0.337 464 Y C 0.035 176.052 175.900 0.196 0.000 1.008 464 Y CA -0.667 57.527 58.100 0.156 0.000 1.129 464 Y CB 1.120 39.663 38.460 0.139 0.000 1.185 464 Y HN 0.474 nan 8.280 nan 0.000 0.476 465 N N 3.146 122.051 118.700 0.342 0.000 2.425 465 N HA 0.218 4.958 4.740 -0.000 0.000 0.268 465 N C -1.678 174.023 175.510 0.318 0.000 0.991 465 N CA -0.506 52.718 53.050 0.290 0.000 0.931 465 N CB 0.714 39.310 38.487 0.182 0.000 1.130 465 N HN 0.620 nan 8.380 nan 0.000 0.493 466 W N 3.072 124.461 121.300 0.148 0.000 2.417 466 W HA 0.319 4.979 4.660 -0.000 0.000 0.315 466 W C -0.729 175.853 176.519 0.106 0.000 1.045 466 W CA -0.710 56.667 57.345 0.053 0.000 1.221 466 W CB 0.912 30.312 29.460 -0.100 0.000 1.309 466 W HN 0.346 nan 8.180 nan 0.000 0.453 467 Q N 5.173 124.686 119.800 -0.478 0.000 2.368 467 Q HA 0.433 4.773 4.340 -0.000 0.000 0.256 467 Q C 0.552 176.023 176.000 -0.881 0.000 0.980 467 Q CA -0.467 55.080 55.803 -0.427 0.000 0.887 467 Q CB 0.959 29.543 28.738 -0.256 0.000 1.221 467 Q HN 0.724 nan 8.270 nan 0.000 0.458 468 G N 1.966 110.376 108.800 -0.649 0.000 2.554 468 G HA2 0.195 4.154 3.960 -0.000 0.000 0.238 468 G HA3 0.195 4.154 3.960 -0.000 0.000 0.238 468 G C 0.829 175.554 174.900 -0.292 0.000 1.259 468 G CA 0.215 44.982 45.100 -0.555 0.000 0.843 468 G HN 0.867 nan 8.290 nan 0.000 0.582 469 A N 1.009 123.713 122.820 -0.194 0.000 2.024 469 A HA -0.082 4.237 4.320 -0.000 0.000 0.220 469 A C 2.087 179.652 177.584 -0.031 0.000 1.164 469 A CA 1.756 53.731 52.037 -0.103 0.000 0.643 469 A CB -0.124 18.844 19.000 -0.052 0.000 0.806 469 A HN 0.597 nan 8.150 nan 0.000 0.451 470 Q N -0.377 119.428 119.800 0.008 0.000 2.247 470 Q HA 0.259 4.599 4.340 -0.000 0.000 0.204 470 Q C 0.574 176.584 176.000 0.017 0.000 0.872 470 Q CA 0.106 55.921 55.803 0.020 0.000 0.951 470 Q CB 0.434 29.198 28.738 0.043 0.000 1.099 470 Q HN 0.415 nan 8.270 nan 0.000 0.501 471 S N 1.161 116.867 115.700 0.010 0.000 2.560 471 S HA 0.152 4.622 4.470 -0.000 0.000 0.284 471 S C 0.385 174.982 174.600 -0.006 0.000 1.327 471 S CA -0.325 57.884 58.200 0.015 0.000 1.055 471 S CB 0.359 63.566 63.200 0.012 0.000 0.868 471 S HN 0.443 nan 8.310 nan 0.000 0.506 472 T N 2.429 116.982 114.554 -0.003 0.000 2.847 472 T HA 0.284 4.634 4.350 -0.000 0.000 0.279 472 T C 1.052 175.746 174.700 -0.009 0.000 0.984 472 T CA -0.517 61.576 62.100 -0.010 0.000 0.988 472 T CB 0.784 69.646 68.868 -0.010 0.000 1.040 472 T HN 0.593 nan 8.240 nan 0.000 0.528 473 Q N 0.804 120.598 119.800 -0.010 0.000 2.124 473 Q HA -0.155 4.184 4.340 -0.000 0.000 0.202 473 Q C 1.843 177.839 176.000 -0.005 0.000 0.977 473 Q CA 2.372 58.170 55.803 -0.007 0.000 0.850 473 Q CB -0.710 28.024 28.738 -0.006 0.000 0.901 473 Q HN 0.887 nan 8.270 nan 0.000 0.429 474 D N -0.153 120.244 120.400 -0.006 0.000 2.117 474 D HA -0.231 4.409 4.640 -0.000 0.000 0.197 474 D C 1.267 177.564 176.300 -0.004 0.000 0.987 474 D CA 1.738 55.735 54.000 -0.005 0.000 0.829 474 D CB -0.403 40.393 40.800 -0.007 0.000 0.961 474 D HN 0.551 nan 8.370 nan 0.000 0.460 475 E N 0.141 120.339 120.200 -0.003 0.000 2.106 475 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 475 E C 2.447 179.051 176.600 0.007 0.000 0.984 475 E CA 0.774 57.174 56.400 0.001 0.000 0.806 475 E CB 0.125 29.826 29.700 0.003 0.000 0.750 475 E HN 0.169 nan 8.360 nan 0.000 0.458 476 V N 1.330 121.246 119.914 0.004 0.000 2.358 476 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 476 V C 2.301 178.400 176.094 0.008 0.000 1.047 476 V CA 1.796 64.099 62.300 0.007 0.000 1.035 476 V CB -0.617 31.204 31.823 -0.002 0.000 0.658 476 V HN 0.311 nan 8.190 nan 0.000 0.452 477 A N 0.102 122.923 122.820 0.003 0.000 1.873 477 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 477 A C 2.431 180.016 177.584 0.001 0.000 1.186 477 A CA 1.988 54.026 52.037 0.002 0.000 0.616 477 A CB -0.823 18.176 19.000 -0.001 0.000 0.823 477 A HN 0.556 nan 8.150 nan 0.000 0.442 478 A N -0.819 122.001 122.820 -0.000 0.000 1.933 478 A HA -0.119 4.200 4.320 -0.000 0.000 0.218 478 A C 2.458 180.041 177.584 -0.002 0.000 1.175 478 A CA 2.173 54.208 52.037 -0.004 0.000 0.628 478 A CB -0.925 18.072 19.000 -0.006 0.000 0.814 478 A HN 0.550 nan 8.150 nan 0.000 0.444 479 S N -0.449 115.257 115.700 0.010 0.000 2.368 479 S HA -0.059 4.411 4.470 -0.000 0.000 0.225 479 S C 2.184 176.793 174.600 0.016 0.000 1.030 479 S CA 1.560 59.773 58.200 0.023 0.000 0.999 479 S CB -0.468 62.760 63.200 0.047 0.000 0.844 479 S HN 0.829 nan 8.310 nan 0.000 0.459 480 A N 1.180 124.007 122.820 0.013 0.000 1.933 480 A HA -0.010 4.309 4.320 -0.000 0.000 0.218 480 A C 2.094 179.677 177.584 -0.002 0.000 1.175 480 A CA 1.522 53.565 52.037 0.009 0.000 0.628 480 A CB -0.706 18.299 19.000 0.009 0.000 0.814 480 A HN 0.630 nan 8.150 nan 0.000 0.444 481 I N -0.630 119.935 120.570 -0.009 0.000 2.202 481 I HA -0.223 3.946 4.170 -0.000 0.000 0.242 481 I C 2.315 178.413 176.117 -0.032 0.000 1.091 481 I CA 1.064 62.354 61.300 -0.017 0.000 1.368 481 I CB -0.319 37.671 38.000 -0.017 0.000 1.058 481 I HN 0.258 nan 8.210 nan 0.000 0.410 482 L N -0.043 121.156 121.223 -0.040 0.000 2.131 482 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 482 L C 2.523 179.340 176.870 -0.088 0.000 1.092 482 L CA 1.325 56.120 54.840 -0.074 0.000 0.759 482 L CB -0.737 41.273 42.059 -0.082 0.000 0.903 482 L HN 0.252 nan 8.230 nan 0.000 0.435 483 T N -0.497 114.029 114.554 -0.047 0.000 2.812 483 T HA -0.053 4.297 4.350 -0.000 0.000 0.264 483 T C 2.005 176.686 174.700 -0.033 0.000 1.042 483 T CA 1.112 63.192 62.100 -0.033 0.000 1.140 483 T CB -0.078 68.797 68.868 0.012 0.000 0.870 483 T HN 0.418 nan 8.240 nan 0.000 0.445 484 A N 1.355 124.160 122.820 -0.025 0.000 1.969 484 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 484 A C 2.256 179.821 177.584 -0.032 0.000 1.169 484 A CA 1.298 53.323 52.037 -0.020 0.000 0.635 484 A CB -0.523 18.469 19.000 -0.014 0.000 0.810 484 A HN 0.520 nan 8.150 nan 0.000 0.445 485 Q N -1.138 118.634 119.800 -0.048 0.000 2.046 485 Q HA -0.142 4.197 4.340 -0.000 0.000 0.200 485 Q C 2.106 178.063 176.000 -0.071 0.000 0.975 485 Q CA 1.451 57.219 55.803 -0.057 0.000 0.836 485 Q CB -0.331 28.364 28.738 -0.072 0.000 0.896 485 Q HN 0.591 nan 8.270 nan 0.000 0.428 486 L N 1.316 122.478 121.223 -0.101 0.000 2.083 486 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 486 L C 1.796 178.633 176.870 -0.055 0.000 1.083 486 L CA 1.951 56.721 54.840 -0.118 0.000 0.752 486 L CB -0.507 41.436 42.059 -0.193 0.000 0.899 486 L HN 0.132 nan 8.230 nan 0.000 0.433 487 D N -0.348 120.031 120.400 -0.036 0.000 2.092 487 D HA -0.288 4.352 4.640 -0.000 0.000 0.193 487 D C 2.118 178.412 176.300 -0.011 0.000 0.994 487 D CA 1.733 55.725 54.000 -0.013 0.000 0.828 487 D CB -0.074 40.721 40.800 -0.008 0.000 0.963 487 D HN 0.580 nan 8.370 nan 0.000 0.450 488 E N 0.138 120.328 120.200 -0.017 0.000 2.058 488 E HA -0.258 4.091 4.350 -0.000 0.000 0.194 488 E C 2.028 178.622 176.600 -0.011 0.000 0.997 488 E CA 1.383 57.775 56.400 -0.013 0.000 0.801 488 E CB -0.208 29.483 29.700 -0.016 0.000 0.746 488 E HN 0.433 nan 8.360 nan 0.000 0.450 489 E N -0.237 119.952 120.200 -0.019 0.000 2.160 489 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 489 E C 1.397 177.997 176.600 0.001 0.000 0.991 489 E CA 0.903 57.295 56.400 -0.013 0.000 0.810 489 E CB 0.075 29.759 29.700 -0.026 0.000 0.742 489 E HN 0.235 nan 8.360 nan 0.000 0.466 490 L N -0.166 121.059 121.223 0.003 0.000 2.612 490 L HA 0.252 4.592 4.340 -0.000 0.000 0.230 490 L C 1.360 178.237 176.870 0.013 0.000 1.140 490 L CA 1.061 55.910 54.840 0.015 0.000 0.896 490 L CB 0.286 42.359 42.059 0.023 0.000 1.065 490 L HN 0.319 nan 8.230 nan 0.000 0.447 491 G N -0.911 107.893 108.800 0.007 0.000 2.137 491 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.237 491 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.237 491 G C 1.049 175.953 174.900 0.006 0.000 1.002 491 G CA 0.174 45.278 45.100 0.006 0.000 0.702 491 G HN 0.783 nan 8.290 nan 0.000 0.515 492 G N -0.962 107.841 108.800 0.005 0.000 2.258 492 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.274 492 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.274 492 G C 1.139 176.044 174.900 0.008 0.000 1.021 492 G CA 1.954 47.058 45.100 0.005 0.000 0.798 492 G HN 2.258 nan 8.290 nan 0.000 0.507 493 T N -2.554 112.008 114.554 0.012 0.000 3.054 493 T HA 0.409 4.759 4.350 -0.000 0.000 0.255 493 T C -1.039 173.675 174.700 0.024 0.000 1.035 493 T CA 0.187 62.296 62.100 0.015 0.000 0.941 493 T CB 0.949 69.826 68.868 0.015 0.000 1.026 493 T HN 0.464 nan 8.240 nan 0.000 0.533 494 P HA 0.508 nan 4.420 nan 0.000 0.282 494 P C -0.089 177.229 177.300 0.030 0.000 1.259 494 P CA -0.499 62.624 63.100 0.038 0.000 0.826 494 P CB 1.761 33.484 31.700 0.039 0.000 1.064 495 V N 2.004 121.943 119.914 0.041 0.000 2.924 495 V HA 0.070 4.190 4.120 -0.000 0.000 0.305 495 V C 0.741 176.830 176.094 -0.008 0.000 1.073 495 V CA 0.212 62.523 62.300 0.019 0.000 1.098 495 V CB 0.046 31.890 31.823 0.035 0.000 1.000 495 V HN 0.532 nan 8.190 nan 0.000 0.484 496 Q N 1.724 121.519 119.800 -0.008 0.000 2.353 496 Q HA 0.613 4.953 4.340 -0.000 0.000 0.268 496 Q C -0.868 175.131 176.000 -0.002 0.000 1.045 496 Q CA -0.323 55.477 55.803 -0.005 0.000 0.811 496 Q CB 2.194 30.943 28.738 0.018 0.000 1.305 496 Q HN 0.717 nan 8.270 nan 0.000 0.447 497 S N 2.023 117.728 115.700 0.009 0.000 2.736 497 S HA 0.386 4.856 4.470 -0.000 0.000 0.285 497 S C -1.396 173.311 174.600 0.179 0.000 1.163 497 S CA -0.719 57.531 58.200 0.083 0.000 1.025 497 S CB 0.931 64.178 63.200 0.078 0.000 1.030 497 S HN 0.517 nan 8.310 nan 0.000 0.486 498 R N 3.930 124.512 120.500 0.136 0.000 2.265 498 R HA 0.638 4.977 4.340 -0.000 0.000 0.319 498 R C -0.776 175.591 176.300 0.110 0.000 1.006 498 R CA -0.333 55.841 56.100 0.125 0.000 0.880 498 R CB 0.650 30.994 30.300 0.073 0.000 1.077 498 R HN 0.674 nan 8.270 nan 0.000 0.454 499 V N 2.154 122.128 119.914 0.101 0.000 3.007 499 V HA 0.754 4.874 4.120 -0.000 0.000 0.311 499 V C -0.387 175.621 176.094 -0.142 0.000 1.120 499 V CA -0.971 61.347 62.300 0.030 0.000 0.980 499 V CB 1.983 33.867 31.823 0.102 0.000 1.033 499 V HN 0.456 nan 8.190 nan 0.000 0.429 500 V N 0.374 120.168 119.914 -0.199 0.000 2.881 500 V HA 0.602 4.721 4.120 -0.000 0.000 0.316 500 V C 0.145 175.980 176.094 -0.431 0.000 1.070 500 V CA -0.783 61.292 62.300 -0.375 0.000 0.976 500 V CB 1.524 33.214 31.823 -0.223 0.000 1.038 500 V HN 1.266 nan 8.190 nan 0.000 0.446 501 Q N 1.195 120.600 119.800 -0.659 0.000 2.304 501 Q HA 0.303 4.643 4.340 -0.000 0.000 0.315 501 Q C 1.290 177.235 176.000 -0.092 0.000 1.075 501 Q CA 1.619 57.211 55.803 -0.352 0.000 0.988 501 Q CB 0.087 28.634 28.738 -0.318 0.000 1.146 501 Q HN 1.953 nan 8.270 nan 0.000 0.383 502 G N 3.730 112.551 108.800 0.036 0.000 2.225 502 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 502 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 502 G C 0.289 175.189 174.900 0.000 0.000 0.988 502 G CA 0.357 45.467 45.100 0.016 0.000 0.625 502 G HN 0.594 nan 8.290 nan 0.000 0.527 503 K N 1.103 121.497 120.400 -0.010 0.000 2.593 503 K HA 0.339 4.659 4.320 -0.000 0.000 0.208 503 K C 0.218 176.825 176.600 0.012 0.000 1.051 503 K CA -0.107 56.175 56.287 -0.009 0.000 1.111 503 K CB 0.722 33.207 32.500 -0.025 0.000 0.849 503 K HN 0.525 nan 8.250 nan 0.000 0.479 504 E N 2.113 122.331 120.200 0.029 0.000 2.360 504 E HA 0.135 4.484 4.350 -0.000 0.000 0.269 504 E C -2.240 174.361 176.600 0.001 0.000 1.022 504 E CA -1.570 54.842 56.400 0.020 0.000 0.887 504 E CB 0.114 29.819 29.700 0.009 0.000 0.990 504 E HN 0.011 nan 8.360 nan 0.000 0.426 505 P HA 0.080 nan 4.420 nan 0.000 0.276 505 P C 0.041 177.347 177.300 0.011 0.000 1.244 505 P CA -0.301 62.824 63.100 0.042 0.000 0.801 505 P CB 0.975 32.748 31.700 0.121 0.000 1.006 506 A N 0.750 123.588 122.820 0.030 0.000 1.948 506 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 506 A C 2.181 179.767 177.584 0.004 0.000 1.177 506 A CA 1.766 53.810 52.037 0.012 0.000 0.636 506 A CB -1.729 17.289 19.000 0.029 0.000 0.815 506 A HN 0.777 nan 8.150 nan 0.000 0.449 507 H N -0.891 118.165 119.070 -0.023 0.000 2.353 507 H HA -0.116 4.439 4.556 -0.000 0.000 0.300 507 H C 2.013 177.229 175.328 -0.188 0.000 1.090 507 H CA 1.778 57.802 56.048 -0.040 0.000 1.327 507 H CB -0.060 29.760 29.762 0.096 0.000 1.383 507 H HN 0.391 nan 8.280 nan 0.000 0.508 508 L N 0.759 121.784 121.223 -0.330 0.000 2.083 508 L HA -0.156 4.183 4.340 -0.000 0.000 0.209 508 L C 2.167 178.743 176.870 -0.489 0.000 1.083 508 L CA 1.343 55.781 54.840 -0.670 0.000 0.752 508 L CB -0.628 40.928 42.059 -0.838 0.000 0.899 508 L HN 0.222 nan 8.230 nan 0.000 0.433 509 M N -0.620 118.822 119.600 -0.264 0.000 2.374 509 M HA -0.062 4.417 4.480 -0.000 0.000 0.264 509 M C 2.329 178.527 176.300 -0.170 0.000 1.067 509 M CA 1.468 56.694 55.300 -0.122 0.000 1.103 509 M CB -1.581 30.983 32.600 -0.061 0.000 1.402 509 M HN 0.626 nan 8.290 nan 0.000 0.444 510 S N -0.324 115.194 115.700 -0.302 0.000 2.527 510 S HA -0.007 4.463 4.470 -0.000 0.000 0.222 510 S C 1.681 176.010 174.600 -0.451 0.000 0.985 510 S CA 0.168 58.195 58.200 -0.287 0.000 0.921 510 S CB -0.398 62.667 63.200 -0.225 0.000 0.772 510 S HN 0.280 nan 8.310 nan 0.000 0.529 511 L N 0.683 121.424 121.223 -0.804 0.000 2.450 511 L HA 0.253 4.593 4.340 -0.000 0.000 0.224 511 L C 0.588 176.884 176.870 -0.957 0.000 1.149 511 L CA 1.100 55.320 54.840 -1.033 0.000 0.816 511 L CB -1.010 40.206 42.059 -1.406 0.000 0.932 511 L HN 0.422 nan 8.230 nan 0.000 0.449 512 F N -0.931 118.933 119.950 -0.144 0.000 2.925 512 F HA 0.409 4.936 4.527 -0.000 0.000 0.302 512 F C 1.645 177.401 175.800 -0.073 0.000 1.189 512 F CA -0.165 57.779 58.000 -0.093 0.000 1.346 512 F CB -0.466 38.471 39.000 -0.106 0.000 0.954 512 F HN 0.046 nan 8.300 nan 0.000 0.506 513 G N 0.700 109.496 108.800 -0.006 0.000 2.361 513 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.294 513 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.294 513 G C 1.279 176.181 174.900 0.004 0.000 1.004 513 G CA 0.511 45.611 45.100 -0.001 0.000 0.870 513 G HN 1.240 nan 8.290 nan 0.000 0.510 514 G N -1.972 106.829 108.800 0.003 0.000 2.217 514 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 514 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 514 G C 0.559 175.461 174.900 0.003 0.000 0.990 514 G CA 1.008 46.106 45.100 -0.003 0.000 0.627 514 G HN 0.947 nan 8.290 nan 0.000 0.522 515 K N 1.873 122.288 120.400 0.025 0.000 2.202 515 K HA 0.529 4.849 4.320 -0.000 0.000 0.264 515 K C -1.649 174.944 176.600 -0.011 0.000 1.010 515 K CA -1.891 54.393 56.287 -0.004 0.000 0.940 515 K CB 0.542 33.036 32.500 -0.010 0.000 0.983 515 K HN 0.268 nan 8.250 nan 0.000 0.475 516 P HA 0.134 nan 4.420 nan 0.000 0.276 516 P C -0.601 176.597 177.300 -0.170 0.000 1.252 516 P CA -0.511 62.534 63.100 -0.092 0.000 0.802 516 P CB 0.690 32.326 31.700 -0.106 0.000 1.035 517 M N 1.974 121.468 119.600 -0.176 0.000 2.200 517 M HA 0.298 4.778 4.480 -0.000 0.000 0.355 517 M C -0.845 175.295 176.300 -0.268 0.000 1.283 517 M CA -0.125 54.997 55.300 -0.297 0.000 1.124 517 M CB -0.161 32.281 32.600 -0.263 0.000 1.625 517 M HN 0.191 nan 8.290 nan 0.000 0.463 518 I N 5.901 126.261 120.570 -0.350 0.000 2.378 518 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 518 I C -1.136 174.725 176.117 -0.427 0.000 0.992 518 I CA -0.465 60.612 61.300 -0.372 0.000 1.154 518 I CB 1.746 39.448 38.000 -0.496 0.000 1.315 518 I HN 0.596 nan 8.210 nan 0.000 0.448 519 I N 7.021 127.446 120.570 -0.240 0.000 2.411 519 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 519 I C -0.576 175.507 176.117 -0.057 0.000 1.012 519 I CA -0.213 61.001 61.300 -0.142 0.000 1.119 519 I CB 0.641 38.678 38.000 0.062 0.000 1.261 519 I HN 0.332 nan 8.210 nan 0.000 0.448 520 Y N 4.123 124.430 120.300 0.013 0.000 2.300 520 Y HA 0.389 4.939 4.550 -0.000 0.000 0.328 520 Y C 0.872 176.812 175.900 0.066 0.000 1.270 520 Y CA -0.765 57.319 58.100 -0.026 0.000 1.352 520 Y CB 0.883 39.171 38.460 -0.286 0.000 1.286 520 Y HN 0.374 nan 8.280 nan 0.000 0.536 521 K N 1.032 121.564 120.400 0.219 0.000 2.168 521 K HA 0.405 4.725 4.320 -0.000 0.000 0.258 521 K C 0.496 177.277 176.600 0.301 0.000 1.010 521 K CA 0.510 56.901 56.287 0.173 0.000 0.929 521 K CB 0.635 33.170 32.500 0.058 0.000 0.998 521 K HN 0.936 nan 8.250 nan 0.000 0.479 522 G N -0.014 108.929 108.800 0.237 0.000 2.542 522 G HA2 0.074 4.033 3.960 -0.000 0.000 0.235 522 G HA3 0.074 4.033 3.960 -0.000 0.000 0.235 522 G C 0.195 175.255 174.900 0.266 0.000 1.286 522 G CA -0.294 44.934 45.100 0.213 0.000 0.904 522 G HN 1.128 nan 8.290 nan 0.000 0.577 523 G N -2.943 105.854 108.800 -0.004 0.000 2.384 523 G HA2 0.614 4.574 3.960 -0.000 0.000 0.150 523 G HA3 0.614 4.574 3.960 -0.000 0.000 0.150 523 G C -0.130 174.607 174.900 -0.272 0.000 1.269 523 G CA 1.123 46.062 45.100 -0.269 0.000 1.094 523 G HN 2.359 nan 8.290 nan 0.000 0.467 524 T N -0.463 113.998 114.554 -0.154 0.000 2.906 524 T HA 0.815 5.164 4.350 -0.000 0.000 0.295 524 T C -0.407 174.259 174.700 -0.057 0.000 1.075 524 T CA 0.823 62.854 62.100 -0.115 0.000 1.005 524 T CB 1.421 70.217 68.868 -0.120 0.000 1.136 524 T HN 2.090 nan 8.240 nan 0.000 0.498 525 S N 2.109 117.781 115.700 -0.045 0.000 2.579 525 S HA 0.452 4.922 4.470 -0.000 0.000 0.272 525 S C 0.772 175.357 174.600 -0.025 0.000 1.141 525 S CA -0.928 57.254 58.200 -0.029 0.000 0.843 525 S CB 1.812 64.999 63.200 -0.022 0.000 1.122 525 S HN 0.865 nan 8.310 nan 0.000 0.468 526 R N 0.609 121.097 120.500 -0.019 0.000 2.096 526 R HA -0.146 4.193 4.340 -0.000 0.000 0.240 526 R C 1.328 177.618 176.300 -0.016 0.000 1.139 526 R CA 2.463 58.554 56.100 -0.016 0.000 0.952 526 R CB -0.386 29.907 30.300 -0.013 0.000 0.854 526 R HN 0.802 nan 8.270 nan 0.000 0.436 527 E N -1.358 118.832 120.200 -0.016 0.000 2.076 527 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 527 E C 1.675 178.265 176.600 -0.017 0.000 0.979 527 E CA 1.334 57.725 56.400 -0.015 0.000 0.807 527 E CB -0.104 29.588 29.700 -0.013 0.000 0.761 527 E HN 0.539 nan 8.360 nan 0.000 0.454 528 G N -0.641 108.147 108.800 -0.020 0.000 2.986 528 G HA2 0.382 4.342 3.960 -0.000 0.000 0.213 528 G HA3 0.382 4.342 3.960 -0.000 0.000 0.213 528 G C 0.802 175.684 174.900 -0.030 0.000 1.156 528 G CA 0.146 45.232 45.100 -0.023 0.000 0.763 528 G HN 0.504 nan 8.290 nan 0.000 0.547 529 G N 0.026 108.806 108.800 -0.034 0.000 2.697 529 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.240 529 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.240 529 G C -0.096 174.765 174.900 -0.065 0.000 1.346 529 G CA 0.122 45.197 45.100 -0.042 0.000 0.887 529 G HN 0.793 nan 8.290 nan 0.000 0.569 530 Q N 0.552 120.304 119.800 -0.080 0.000 2.313 530 Q HA 0.528 4.867 4.340 -0.000 0.000 0.266 530 Q C 1.137 177.074 176.000 -0.105 0.000 0.989 530 Q CA 0.708 56.434 55.803 -0.128 0.000 0.890 530 Q CB 0.394 29.053 28.738 -0.130 0.000 1.200 530 Q HN 1.206 nan 8.270 nan 0.000 0.396 531 T N 1.123 115.600 114.554 -0.128 0.000 2.868 531 T HA 0.690 5.040 4.350 -0.000 0.000 0.292 531 T C -0.026 174.651 174.700 -0.039 0.000 1.028 531 T CA -0.435 61.627 62.100 -0.063 0.000 1.059 531 T CB 1.121 69.971 68.868 -0.030 0.000 0.991 531 T HN 0.701 nan 8.240 nan 0.000 0.531 532 A N 2.372 125.186 122.820 -0.011 0.000 2.312 532 A HA 0.734 5.054 4.320 -0.000 0.000 0.328 532 A C -2.234 175.360 177.584 0.016 0.000 1.158 532 A CA -1.741 50.297 52.037 0.001 0.000 0.821 532 A CB -0.489 18.509 19.000 -0.005 0.000 1.170 532 A HN 0.784 nan 8.150 nan 0.000 0.490 533 P HA 0.444 nan 4.420 nan 0.000 0.271 533 P C -0.037 177.266 177.300 0.005 0.000 1.218 533 P CA -0.089 63.014 63.100 0.005 0.000 0.780 533 P CB 0.743 32.427 31.700 -0.027 0.000 0.901 534 A N 1.755 124.579 122.820 0.006 0.000 2.346 534 A HA 0.283 4.603 4.320 -0.000 0.000 0.252 534 A C 1.464 179.055 177.584 0.011 0.000 1.089 534 A CA 0.354 52.393 52.037 0.004 0.000 0.797 534 A CB -0.179 18.818 19.000 -0.004 0.000 1.047 534 A HN 0.606 nan 8.150 nan 0.000 0.494 535 S N -0.300 115.406 115.700 0.010 0.000 2.446 535 S HA 0.062 4.532 4.470 -0.000 0.000 0.225 535 S C 0.643 175.259 174.600 0.026 0.000 1.016 535 S CA 1.061 59.271 58.200 0.016 0.000 0.943 535 S CB -0.145 63.062 63.200 0.011 0.000 0.786 535 S HN 0.659 nan 8.310 nan 0.000 0.508 536 T N 2.765 117.332 114.554 0.022 0.000 2.812 536 T HA 0.612 4.961 4.350 -0.000 0.000 0.282 536 T C -0.679 174.038 174.700 0.028 0.000 0.990 536 T CA -0.709 61.409 62.100 0.030 0.000 0.960 536 T CB 1.443 70.318 68.868 0.011 0.000 0.948 536 T HN 0.304 nan 8.240 nan 0.000 0.438 537 R N 1.878 122.419 120.500 0.070 0.000 2.744 537 R HA 0.776 5.116 4.340 -0.000 0.000 0.279 537 R C -1.584 174.780 176.300 0.106 0.000 0.977 537 R CA -1.076 55.054 56.100 0.050 0.000 0.906 537 R CB 1.966 32.345 30.300 0.132 0.000 1.197 537 R HN 0.346 nan 8.270 nan 0.000 0.463 538 L N 1.841 123.058 121.223 -0.010 0.000 2.386 538 L HA 0.638 4.978 4.340 -0.000 0.000 0.271 538 L C -1.755 175.142 176.870 0.045 0.000 0.993 538 L CA -0.461 54.453 54.840 0.123 0.000 0.819 538 L CB 1.599 43.695 42.059 0.062 0.000 1.294 538 L HN 0.511 nan 8.230 nan 0.000 0.414 539 F N 2.444 122.474 119.950 0.133 0.000 2.540 539 F HA 0.502 5.029 4.527 -0.000 0.000 0.317 539 F C -0.140 175.573 175.800 -0.145 0.000 1.104 539 F CA -0.458 57.561 58.000 0.031 0.000 0.913 539 F CB 1.943 40.943 39.000 -0.001 0.000 1.170 539 F HN 0.473 nan 8.300 nan 0.000 0.450 540 Q N 2.618 122.327 119.800 -0.151 0.000 2.274 540 Q HA 0.625 4.965 4.340 -0.000 0.000 0.256 540 Q C -1.677 174.079 176.000 -0.406 0.000 0.927 540 Q CA -0.501 54.835 55.803 -0.779 0.000 0.939 540 Q CB 1.431 29.901 28.738 -0.448 0.000 1.201 540 Q HN 0.585 nan 8.270 nan 0.000 0.426 541 V N 5.562 125.201 119.914 -0.459 0.000 2.357 541 V HA 0.517 4.637 4.120 -0.000 0.000 0.284 541 V C -0.327 175.669 176.094 -0.165 0.000 1.018 541 V CA -0.620 61.556 62.300 -0.207 0.000 0.841 541 V CB 1.262 33.005 31.823 -0.134 0.000 0.991 541 V HN 0.755 nan 8.190 nan 0.000 0.437 542 R N 3.580 124.015 120.500 -0.109 0.000 2.628 542 R HA 0.838 5.178 4.340 -0.000 0.000 0.288 542 R C -0.868 175.406 176.300 -0.043 0.000 0.980 542 R CA -0.362 55.698 56.100 -0.066 0.000 0.891 542 R CB 2.036 32.303 30.300 -0.054 0.000 1.188 542 R HN 0.773 nan 8.270 nan 0.000 0.450 543 A N 3.079 125.882 122.820 -0.028 0.000 2.355 543 A HA 0.432 4.752 4.320 -0.000 0.000 0.324 543 A C -0.830 176.747 177.584 -0.012 0.000 1.117 543 A CA -0.971 51.052 52.037 -0.023 0.000 0.785 543 A CB 1.168 20.154 19.000 -0.022 0.000 1.254 543 A HN 0.928 nan 8.150 nan 0.000 0.453 544 N N 0.141 118.833 118.700 -0.015 0.000 2.418 544 N HA 0.185 4.924 4.740 -0.000 0.000 0.283 544 N C 1.047 176.549 175.510 -0.013 0.000 1.267 544 N CA 0.067 53.110 53.050 -0.012 0.000 0.975 544 N CB -0.012 38.464 38.487 -0.018 0.000 1.167 544 N HN 0.549 nan 8.380 nan 0.000 0.581 545 S N -2.264 113.426 115.700 -0.017 0.000 2.419 545 S HA -0.104 4.366 4.470 -0.000 0.000 0.233 545 S C 1.611 176.198 174.600 -0.023 0.000 1.016 545 S CA 0.703 58.890 58.200 -0.022 0.000 0.974 545 S CB -0.910 62.270 63.200 -0.033 0.000 0.786 545 S HN 0.781 nan 8.310 nan 0.000 0.492 546 A N 0.647 123.454 122.820 -0.021 0.000 2.208 546 A HA 0.567 4.886 4.320 -0.000 0.000 0.209 546 A C 1.821 179.394 177.584 -0.018 0.000 1.161 546 A CA 0.656 52.681 52.037 -0.019 0.000 0.782 546 A CB -0.911 18.080 19.000 -0.016 0.000 0.816 546 A HN 1.503 nan 8.150 nan 0.000 0.477 547 G N -2.061 106.728 108.800 -0.019 0.000 2.176 547 G HA2 0.111 4.071 3.960 -0.000 0.000 0.232 547 G HA3 0.111 4.071 3.960 -0.000 0.000 0.232 547 G C 0.436 175.323 174.900 -0.022 0.000 0.986 547 G CA 0.126 45.214 45.100 -0.020 0.000 0.643 547 G HN 1.557 nan 8.290 nan 0.000 0.522 548 A N 0.536 123.343 122.820 -0.022 0.000 2.488 548 A HA 0.631 4.950 4.320 -0.000 0.000 0.249 548 A C 0.591 178.159 177.584 -0.027 0.000 1.083 548 A CA 1.392 53.415 52.037 -0.024 0.000 0.768 548 A CB 0.314 19.300 19.000 -0.023 0.000 1.017 548 A HN 0.788 nan 8.150 nan 0.000 0.496 549 T N 3.155 117.689 114.554 -0.032 0.000 2.829 549 T HA 0.591 4.941 4.350 -0.000 0.000 0.280 549 T C -0.205 174.461 174.700 -0.056 0.000 0.999 549 T CA -0.432 61.642 62.100 -0.043 0.000 0.983 549 T CB 1.092 69.931 68.868 -0.048 0.000 0.968 549 T HN 0.683 nan 8.240 nan 0.000 0.446 550 R N 1.217 121.683 120.500 -0.058 0.000 2.534 550 R HA 0.730 5.070 4.340 -0.000 0.000 0.301 550 R C -0.959 175.302 176.300 -0.065 0.000 0.961 550 R CA -0.820 55.243 56.100 -0.063 0.000 0.871 550 R CB 1.954 32.233 30.300 -0.035 0.000 1.170 550 R HN 0.679 nan 8.270 nan 0.000 0.446 551 A N 3.043 125.822 122.820 -0.067 0.000 2.277 551 A HA 0.489 4.808 4.320 -0.000 0.000 0.318 551 A C -0.633 177.010 177.584 0.098 0.000 1.339 551 A CA -0.602 51.423 52.037 -0.020 0.000 0.875 551 A CB 0.893 19.832 19.000 -0.101 0.000 1.158 551 A HN 0.429 nan 8.150 nan 0.000 0.514 552 V N 2.890 122.865 119.914 0.101 0.000 2.398 552 V HA 0.253 4.373 4.120 -0.000 0.000 0.286 552 V C 0.418 176.540 176.094 0.047 0.000 1.026 552 V CA -0.592 61.760 62.300 0.087 0.000 0.868 552 V CB 1.455 33.297 31.823 0.032 0.000 0.982 552 V HN 0.992 nan 8.190 nan 0.000 0.443 553 E N 3.816 123.955 120.200 -0.101 0.000 2.344 553 E HA 0.427 4.777 4.350 -0.000 0.000 0.270 553 E C -0.487 175.974 176.600 -0.232 0.000 1.021 553 E CA -0.244 55.823 56.400 -0.556 0.000 0.887 553 E CB 1.166 30.440 29.700 -0.710 0.000 0.997 553 E HN 0.638 nan 8.360 nan 0.000 0.429 554 V N 1.384 121.180 119.914 -0.196 0.000 3.156 554 V HA 0.457 4.577 4.120 -0.000 0.000 0.311 554 V C -0.653 175.403 176.094 -0.063 0.000 1.208 554 V CA -1.334 60.933 62.300 -0.055 0.000 1.063 554 V CB 1.121 32.976 31.823 0.053 0.000 1.098 554 V HN 0.505 nan 8.190 nan 0.000 0.452 555 L N 2.872 124.084 121.223 -0.019 0.000 2.456 555 L HA 0.396 4.735 4.340 -0.000 0.000 0.272 555 L C -1.951 174.900 176.870 -0.033 0.000 1.189 555 L CA -1.430 53.394 54.840 -0.026 0.000 0.846 555 L CB 0.080 42.136 42.059 -0.005 0.000 1.111 555 L HN 0.652 nan 8.230 nan 0.000 0.475 556 P HA 0.171 nan 4.420 nan 0.000 0.247 556 P C -1.048 176.200 177.300 -0.087 0.000 1.756 556 P CA -0.232 62.826 63.100 -0.071 0.000 1.117 556 P CB 0.087 31.750 31.700 -0.062 0.000 1.869 557 K N 0.881 121.225 120.400 -0.093 0.000 2.469 557 K HA 0.571 4.890 4.320 -0.000 0.000 0.254 557 K C 1.031 177.564 176.600 -0.112 0.000 0.939 557 K CA -0.837 55.402 56.287 -0.081 0.000 0.812 557 K CB 1.946 34.422 32.500 -0.040 0.000 1.301 557 K HN -0.080 nan 8.250 nan 0.000 0.433 558 A N 1.507 124.288 122.820 -0.066 0.000 1.940 558 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 558 A C 1.927 179.489 177.584 -0.038 0.000 1.176 558 A CA 2.236 54.264 52.037 -0.015 0.000 0.631 558 A CB -1.122 17.939 19.000 0.102 0.000 0.814 558 A HN 0.936 nan 8.150 nan 0.000 0.446 559 G N -0.808 107.987 108.800 -0.009 0.000 2.479 559 G HA2 0.036 3.996 3.960 -0.000 0.000 0.220 559 G HA3 0.036 3.996 3.960 -0.000 0.000 0.220 559 G C 1.468 176.361 174.900 -0.012 0.000 1.115 559 G CA 1.172 46.287 45.100 0.024 0.000 0.757 559 G HN 0.838 nan 8.290 nan 0.000 0.560 560 A N -0.165 122.606 122.820 -0.080 0.000 2.119 560 A HA 0.401 4.721 4.320 -0.000 0.000 0.216 560 A C 1.255 178.683 177.584 -0.259 0.000 1.152 560 A CA -0.070 51.923 52.037 -0.074 0.000 0.708 560 A CB -0.108 18.877 19.000 -0.025 0.000 0.805 560 A HN 0.333 nan 8.150 nan 0.000 0.460 561 L N 0.619 121.494 121.223 -0.580 0.000 2.467 561 L HA 0.222 4.561 4.340 -0.000 0.000 0.270 561 L C 0.099 176.698 176.870 -0.451 0.000 1.205 561 L CA -0.150 53.982 54.840 -1.181 0.000 0.828 561 L CB 0.347 41.429 42.059 -1.628 0.000 1.101 561 L HN 0.646 nan 8.230 nan 0.000 0.479 562 N N -1.432 117.137 118.700 -0.219 0.000 2.324 562 N HA 0.159 4.899 4.740 -0.000 0.000 0.285 562 N C -0.336 175.426 175.510 0.420 0.000 1.076 562 N CA -0.694 52.486 53.050 0.216 0.000 0.864 562 N CB 1.682 40.260 38.487 0.153 0.000 1.632 562 N HN 0.334 nan 8.380 nan 0.000 0.478 563 S N 0.899 116.843 115.700 0.407 0.000 2.500 563 S HA -0.111 4.358 4.470 -0.000 0.000 0.239 563 S C 1.126 175.829 174.600 0.173 0.000 0.989 563 S CA 0.558 58.966 58.200 0.346 0.000 0.951 563 S CB -0.575 62.782 63.200 0.263 0.000 0.759 563 S HN 0.751 nan 8.310 nan 0.000 0.523 564 N N 0.614 119.376 118.700 0.103 0.000 2.422 564 N HA -0.010 4.730 4.740 -0.000 0.000 0.181 564 N C -0.605 174.954 175.510 0.082 0.000 1.080 564 N CA 0.511 53.575 53.050 0.023 0.000 0.893 564 N CB 0.334 38.725 38.487 -0.160 0.000 0.973 564 N HN 0.281 nan 8.380 nan 0.000 0.456 565 D N -0.414 120.111 120.400 0.209 0.000 2.497 565 D HA 0.457 5.097 4.640 -0.000 0.000 0.243 565 D C -0.770 175.704 176.300 0.290 0.000 1.039 565 D CA -0.470 53.633 54.000 0.171 0.000 1.052 565 D CB 1.843 42.673 40.800 0.049 0.000 1.344 565 D HN 0.071 nan 8.370 nan 0.000 0.553 566 A N 0.170 123.069 122.820 0.130 0.000 2.306 566 A HA 0.721 5.040 4.320 -0.000 0.000 0.330 566 A C -1.171 176.517 177.584 0.174 0.000 1.146 566 A CA -0.370 51.800 52.037 0.220 0.000 0.827 566 A CB 0.428 19.473 19.000 0.074 0.000 1.178 566 A HN 0.411 nan 8.150 nan 0.000 0.490 567 F N 0.331 120.464 119.950 0.306 0.000 2.576 567 F HA 0.538 5.065 4.527 -0.000 0.000 0.313 567 F C -0.216 175.728 175.800 0.241 0.000 1.078 567 F CA -0.617 57.530 58.000 0.244 0.000 0.921 567 F CB 2.631 41.738 39.000 0.179 0.000 1.232 567 F HN 0.317 nan 8.300 nan 0.000 0.459 568 V N 4.436 124.565 119.914 0.358 0.000 2.448 568 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 568 V C -0.773 175.538 176.094 0.363 0.000 1.025 568 V CA -0.741 61.733 62.300 0.291 0.000 0.859 568 V CB 1.855 33.740 31.823 0.104 0.000 0.988 568 V HN 0.545 nan 8.190 nan 0.000 0.431 569 L N 5.624 127.053 121.223 0.344 0.000 2.325 569 L HA 0.622 4.962 4.340 -0.000 0.000 0.281 569 L C -0.455 176.574 176.870 0.264 0.000 1.004 569 L CA -0.453 54.557 54.840 0.282 0.000 0.823 569 L CB 1.409 43.605 42.059 0.229 0.000 1.236 569 L HN 0.648 nan 8.230 nan 0.000 0.415 570 K N 3.503 124.027 120.400 0.207 0.000 2.376 570 K HA 0.546 4.865 4.320 -0.000 0.000 0.257 570 K C -0.608 176.057 176.600 0.109 0.000 0.939 570 K CA -0.352 56.020 56.287 0.141 0.000 0.809 570 K CB 1.878 34.459 32.500 0.136 0.000 1.121 570 K HN 0.732 nan 8.250 nan 0.000 0.425 571 T N 0.206 114.808 114.554 0.079 0.000 2.883 571 T HA 0.440 4.790 4.350 -0.000 0.000 0.284 571 T C -2.122 172.598 174.700 0.034 0.000 1.041 571 T CA -1.721 60.416 62.100 0.061 0.000 1.007 571 T CB 1.471 70.386 68.868 0.079 0.000 1.220 571 T HN 0.275 nan 8.240 nan 0.000 0.552 572 P HA 0.031 nan 4.420 nan 0.000 0.221 572 P C 1.319 178.622 177.300 0.006 0.000 1.150 572 P CA 0.899 64.008 63.100 0.015 0.000 0.800 572 P CB 0.090 31.798 31.700 0.014 0.000 0.787 573 S N -2.939 112.767 115.700 0.009 0.000 2.540 573 S HA 0.592 5.062 4.470 -0.000 0.000 0.222 573 S C 0.603 175.186 174.600 -0.028 0.000 1.008 573 S CA 0.039 58.237 58.200 -0.003 0.000 0.939 573 S CB 0.145 63.351 63.200 0.011 0.000 0.865 573 S HN 0.093 nan 8.310 nan 0.000 0.499 574 A N 0.263 123.056 122.820 -0.046 0.000 2.599 574 A HA 0.907 5.226 4.320 -0.000 0.000 0.290 574 A C -1.295 176.169 177.584 -0.201 0.000 1.101 574 A CA -0.426 51.516 52.037 -0.158 0.000 0.674 574 A CB 0.885 19.762 19.000 -0.205 0.000 1.277 574 A HN 1.225 nan 8.150 nan 0.000 0.419 575 A N -0.116 122.482 122.820 -0.370 0.000 2.486 575 A HA 0.812 5.132 4.320 -0.000 0.000 0.300 575 A C -1.780 175.562 177.584 -0.404 0.000 1.048 575 A CA -0.357 51.541 52.037 -0.232 0.000 0.696 575 A CB 0.928 19.872 19.000 -0.094 0.000 1.278 575 A HN 1.119 nan 8.150 nan 0.000 0.405 576 Y N 0.252 120.628 120.300 0.128 0.000 2.512 576 Y HA 0.643 5.193 4.550 -0.000 0.000 0.348 576 Y C -0.341 175.662 175.900 0.171 0.000 0.990 576 Y CA -0.720 57.477 58.100 0.162 0.000 1.033 576 Y CB 2.405 41.058 38.460 0.322 0.000 1.259 576 Y HN 0.658 nan 8.280 nan 0.000 0.461 577 L N 3.147 124.532 121.223 0.270 0.000 2.318 577 L HA 0.404 4.744 4.340 -0.000 0.000 0.277 577 L C -1.634 175.364 176.870 0.214 0.000 1.008 577 L CA -0.559 54.407 54.840 0.210 0.000 0.846 577 L CB 0.720 42.834 42.059 0.093 0.000 1.220 577 L HN 0.853 nan 8.230 nan 0.000 0.423 578 W N 6.228 127.567 121.300 0.065 0.000 2.361 578 W HA 0.541 5.201 4.660 -0.000 0.000 0.309 578 W C -1.164 175.360 176.519 0.008 0.000 1.122 578 W CA -0.481 56.818 57.345 -0.076 0.000 1.208 578 W CB 1.432 30.830 29.460 -0.103 0.000 1.246 578 W HN 0.135 nan 8.180 nan 0.000 0.490 579 V N 7.720 127.374 119.914 -0.433 0.000 2.334 579 V HA 0.454 4.574 4.120 -0.000 0.000 0.281 579 V C 0.894 176.540 176.094 -0.747 0.000 1.016 579 V CA -0.766 61.307 62.300 -0.377 0.000 0.832 579 V CB 0.494 32.163 31.823 -0.257 0.000 0.999 579 V HN 0.751 nan 8.190 nan 0.000 0.439 580 G N 3.005 111.489 108.800 -0.527 0.000 2.544 580 G HA2 0.253 4.213 3.960 -0.000 0.000 0.242 580 G HA3 0.253 4.213 3.960 -0.000 0.000 0.242 580 G C 1.043 175.790 174.900 -0.256 0.000 1.247 580 G CA 0.183 44.987 45.100 -0.494 0.000 0.840 580 G HN 0.676 nan 8.290 nan 0.000 0.578 581 T N 1.544 115.991 114.554 -0.179 0.000 2.778 581 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 581 T C 2.235 176.914 174.700 -0.036 0.000 1.050 581 T CA 1.737 63.782 62.100 -0.091 0.000 1.137 581 T CB -0.109 68.741 68.868 -0.029 0.000 0.860 581 T HN 0.642 nan 8.240 nan 0.000 0.468 582 G N 0.420 109.220 108.800 -0.000 0.000 3.189 582 G HA2 0.492 4.452 3.960 -0.000 0.000 0.225 582 G HA3 0.492 4.452 3.960 -0.000 0.000 0.225 582 G C 0.395 175.306 174.900 0.019 0.000 1.159 582 G CA 0.116 45.231 45.100 0.025 0.000 0.763 582 G HN 0.653 nan 8.290 nan 0.000 0.549 583 A N 0.906 123.724 122.820 -0.003 0.000 2.462 583 A HA 0.549 4.868 4.320 -0.000 0.000 0.243 583 A C 1.010 178.590 177.584 -0.006 0.000 1.076 583 A CA 0.303 52.342 52.037 0.003 0.000 0.773 583 A CB 0.284 19.281 19.000 -0.006 0.000 1.010 583 A HN 0.752 nan 8.150 nan 0.000 0.493 584 S N 1.166 116.865 115.700 -0.002 0.000 2.693 584 S HA 0.342 4.812 4.470 -0.000 0.000 0.276 584 S C 0.616 175.205 174.600 -0.017 0.000 1.192 584 S CA -0.458 57.737 58.200 -0.008 0.000 0.994 584 S CB 0.899 64.097 63.200 -0.004 0.000 1.012 584 S HN 0.643 nan 8.310 nan 0.000 0.550 585 E N 1.017 121.206 120.200 -0.019 0.000 2.110 585 E HA -0.097 4.252 4.350 -0.000 0.000 0.193 585 E C 2.282 178.868 176.600 -0.025 0.000 0.988 585 E CA 1.525 57.911 56.400 -0.024 0.000 0.804 585 E CB -1.003 28.684 29.700 -0.023 0.000 0.745 585 E HN 0.802 nan 8.360 nan 0.000 0.458 586 A N 1.175 123.981 122.820 -0.023 0.000 1.933 586 A HA -0.214 4.105 4.320 -0.000 0.000 0.218 586 A C 2.036 179.602 177.584 -0.031 0.000 1.175 586 A CA 1.605 53.627 52.037 -0.026 0.000 0.628 586 A CB -0.391 18.595 19.000 -0.024 0.000 0.814 586 A HN 0.222 nan 8.150 nan 0.000 0.444 587 E N -0.290 119.894 120.200 -0.027 0.000 2.072 587 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 587 E C 2.013 178.595 176.600 -0.029 0.000 0.982 587 E CA 1.241 57.622 56.400 -0.032 0.000 0.803 587 E CB -0.097 29.589 29.700 -0.023 0.000 0.755 587 E HN 0.594 nan 8.360 nan 0.000 0.453 588 K N 0.063 120.448 120.400 -0.025 0.000 2.097 588 K HA -0.071 4.248 4.320 -0.000 0.000 0.206 588 K C 2.182 178.764 176.600 -0.030 0.000 1.049 588 K CA 1.475 57.748 56.287 -0.024 0.000 0.933 588 K CB -0.056 32.427 32.500 -0.030 0.000 0.717 588 K HN 0.015 nan 8.250 nan 0.000 0.442 589 T N 0.186 114.720 114.554 -0.034 0.000 2.777 589 T HA -0.092 4.257 4.350 -0.000 0.000 0.266 589 T C 1.952 176.623 174.700 -0.049 0.000 1.040 589 T CA 1.445 63.522 62.100 -0.038 0.000 1.141 589 T CB -0.414 68.433 68.868 -0.035 0.000 0.868 589 T HN 0.481 nan 8.240 nan 0.000 0.444 590 G N 0.960 109.728 108.800 -0.053 0.000 2.408 590 G HA2 0.009 3.968 3.960 -0.000 0.000 0.217 590 G HA3 0.009 3.968 3.960 -0.000 0.000 0.217 590 G C 1.799 176.648 174.900 -0.086 0.000 1.150 590 G CA 0.817 45.874 45.100 -0.071 0.000 0.776 590 G HN 0.561 nan 8.290 nan 0.000 0.542 591 A N 0.182 122.962 122.820 -0.066 0.000 1.902 591 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 591 A C 2.368 179.910 177.584 -0.069 0.000 1.181 591 A CA 1.728 53.727 52.037 -0.063 0.000 0.623 591 A CB -0.336 18.658 19.000 -0.011 0.000 0.818 591 A HN 0.326 nan 8.150 nan 0.000 0.443 592 Q N -0.375 119.393 119.800 -0.054 0.000 2.084 592 Q HA -0.173 4.166 4.340 -0.000 0.000 0.202 592 Q C 1.873 177.829 176.000 -0.073 0.000 0.978 592 Q CA 1.406 57.176 55.803 -0.054 0.000 0.844 592 Q CB -0.308 28.403 28.738 -0.044 0.000 0.898 592 Q HN 0.655 nan 8.270 nan 0.000 0.426 593 E N 0.874 121.025 120.200 -0.082 0.000 2.106 593 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 593 E C 2.107 178.631 176.600 -0.126 0.000 0.984 593 E CA 0.304 56.649 56.400 -0.093 0.000 0.806 593 E CB -0.309 29.337 29.700 -0.090 0.000 0.750 593 E HN 0.306 nan 8.360 nan 0.000 0.458 594 L N 0.566 121.691 121.223 -0.164 0.000 2.017 594 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 594 L C 2.481 179.227 176.870 -0.206 0.000 1.073 594 L CA 1.076 55.769 54.840 -0.246 0.000 0.745 594 L CB -0.295 41.553 42.059 -0.352 0.000 0.894 594 L HN 0.156 nan 8.230 nan 0.000 0.432 595 L N -0.314 120.817 121.223 -0.153 0.000 2.043 595 L HA -0.293 4.046 4.340 -0.000 0.000 0.212 595 L C 2.824 179.640 176.870 -0.089 0.000 1.075 595 L CA 1.642 56.418 54.840 -0.107 0.000 0.752 595 L CB -0.490 41.528 42.059 -0.069 0.000 0.891 595 L HN 0.324 nan 8.230 nan 0.000 0.432 596 R N -0.388 120.061 120.500 -0.086 0.000 2.092 596 R HA -0.133 4.206 4.340 -0.000 0.000 0.231 596 R C 2.158 178.413 176.300 -0.074 0.000 1.119 596 R CA 1.313 57.370 56.100 -0.072 0.000 0.970 596 R CB -0.150 30.111 30.300 -0.066 0.000 0.864 596 R HN 0.144 nan 8.270 nan 0.000 0.440 597 V N 0.937 120.796 119.914 -0.093 0.000 2.427 597 V HA -0.188 3.931 4.120 -0.000 0.000 0.248 597 V C 1.842 177.898 176.094 -0.063 0.000 1.051 597 V CA 1.145 63.396 62.300 -0.082 0.000 1.048 597 V CB -0.262 31.499 31.823 -0.102 0.000 0.666 597 V HN 0.283 nan 8.190 nan 0.000 0.456 598 L N -0.520 120.655 121.223 -0.080 0.000 2.610 598 L HA 0.163 4.503 4.340 -0.000 0.000 0.232 598 L C 1.283 178.126 176.870 -0.044 0.000 1.149 598 L CA 0.745 55.550 54.840 -0.059 0.000 0.872 598 L CB -1.108 40.904 42.059 -0.078 0.000 0.992 598 L HN 0.332 nan 8.230 nan 0.000 0.447 599 R N -1.029 119.442 120.500 -0.049 0.000 3.423 599 R HA -0.164 4.176 4.340 -0.000 0.000 0.271 599 R C -0.336 175.940 176.300 -0.041 0.000 1.093 599 R CA 0.808 56.883 56.100 -0.042 0.000 0.730 599 R CB -2.026 28.253 30.300 -0.035 0.000 1.190 599 R HN 0.335 nan 8.270 nan 0.000 0.437 600 A N -0.015 122.777 122.820 -0.047 0.000 2.475 600 A HA 0.718 5.038 4.320 -0.000 0.000 0.301 600 A C -0.828 176.724 177.584 -0.054 0.000 1.059 600 A CA -0.881 51.127 52.037 -0.049 0.000 0.710 600 A CB 1.387 20.359 19.000 -0.047 0.000 1.288 600 A HN 0.071 nan 8.150 nan 0.000 0.408 601 Q N 2.264 122.029 119.800 -0.058 0.000 2.278 601 Q HA 0.454 4.794 4.340 -0.000 0.000 0.257 601 Q C -2.452 173.503 176.000 -0.074 0.000 0.928 601 Q CA -1.721 54.048 55.803 -0.058 0.000 0.932 601 Q CB 1.631 30.337 28.738 -0.053 0.000 1.221 601 Q HN 0.622 nan 8.270 nan 0.000 0.434 602 P HA 0.284 nan 4.420 nan 0.000 0.284 602 P C -0.583 176.676 177.300 -0.068 0.000 1.258 602 P CA -0.602 62.457 63.100 -0.067 0.000 0.824 602 P CB 1.362 33.051 31.700 -0.017 0.000 1.038 603 V N 3.430 123.286 119.914 -0.097 0.000 2.385 603 V HA 0.093 4.213 4.120 -0.000 0.000 0.269 603 V C 0.887 177.013 176.094 0.054 0.000 1.043 603 V CA -0.286 61.995 62.300 -0.032 0.000 0.906 603 V CB 0.480 32.277 31.823 -0.045 0.000 0.995 603 V HN 0.498 nan 8.190 nan 0.000 0.467 604 Q N 3.735 123.547 119.800 0.020 0.000 2.314 604 Q HA 0.471 4.811 4.340 -0.000 0.000 0.258 604 Q C -0.909 175.076 176.000 -0.026 0.000 0.954 604 Q CA -0.244 55.560 55.803 0.002 0.000 0.890 604 Q CB 1.962 30.685 28.738 -0.025 0.000 1.210 604 Q HN 0.531 nan 8.270 nan 0.000 0.410 605 V N 1.417 121.282 119.914 -0.082 0.000 2.525 605 V HA 0.471 4.591 4.120 -0.000 0.000 0.299 605 V C -0.408 175.470 176.094 -0.360 0.000 1.034 605 V CA -0.889 61.287 62.300 -0.208 0.000 0.863 605 V CB 1.641 33.276 31.823 -0.313 0.000 0.999 605 V HN 0.874 nan 8.190 nan 0.000 0.423 606 A N 3.228 125.850 122.820 -0.329 0.000 2.327 606 A HA 0.570 4.889 4.320 -0.000 0.000 0.283 606 A C 0.258 177.510 177.584 -0.554 0.000 1.127 606 A CA -0.338 51.455 52.037 -0.407 0.000 0.810 606 A CB 0.405 19.261 19.000 -0.241 0.000 1.066 606 A HN 0.969 nan 8.150 nan 0.000 0.492 607 E N 1.042 120.767 120.200 -0.792 0.000 2.465 607 E HA 0.302 4.652 4.350 -0.000 0.000 0.260 607 E C 1.186 177.692 176.600 -0.157 0.000 0.980 607 E CA 1.063 57.073 56.400 -0.650 0.000 0.927 607 E CB 0.019 29.320 29.700 -0.665 0.000 0.934 607 E HN 1.502 nan 8.360 nan 0.000 0.459 608 G N 2.967 111.813 108.800 0.078 0.000 2.234 608 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.235 608 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.235 608 G C 0.454 175.408 174.900 0.090 0.000 0.997 608 G CA 0.407 45.584 45.100 0.129 0.000 0.623 608 G HN 1.074 nan 8.290 nan 0.000 0.514 609 S N 0.865 116.566 115.700 0.003 0.000 2.740 609 S HA 0.499 4.968 4.470 -0.000 0.000 0.244 609 S C 0.184 174.750 174.600 -0.056 0.000 1.101 609 S CA 0.336 58.534 58.200 -0.003 0.000 1.123 609 S CB 0.449 63.629 63.200 -0.034 0.000 1.012 609 S HN 0.713 nan 8.310 nan 0.000 0.491 610 E N 1.411 121.568 120.200 -0.071 0.000 2.390 610 E HA 0.439 4.789 4.350 -0.000 0.000 0.261 610 E C -2.720 173.816 176.600 -0.108 0.000 1.076 610 E CA -1.843 54.392 56.400 -0.275 0.000 0.905 610 E CB -0.556 28.723 29.700 -0.702 0.000 0.984 610 E HN 0.236 nan 8.360 nan 0.000 0.427 611 P HA 0.155 nan 4.420 nan 0.000 0.276 611 P C 0.086 177.426 177.300 0.067 0.000 1.261 611 P CA -0.466 62.647 63.100 0.021 0.000 0.800 611 P CB 0.536 32.277 31.700 0.068 0.000 1.066 612 D N 0.463 120.944 120.400 0.135 0.000 2.178 612 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 612 D C 2.106 178.492 176.300 0.144 0.000 0.980 612 D CA 1.615 55.727 54.000 0.185 0.000 0.842 612 D CB -0.770 40.118 40.800 0.147 0.000 0.948 612 D HN 0.566 nan 8.370 nan 0.000 0.472 613 G N -0.118 108.751 108.800 0.116 0.000 2.448 613 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 613 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 613 G C 1.453 176.333 174.900 -0.034 0.000 1.127 613 G CA 0.147 45.321 45.100 0.124 0.000 0.766 613 G HN 0.272 nan 8.290 nan 0.000 0.552 614 F N -0.001 119.662 119.950 -0.478 0.000 2.084 614 F HA 0.018 4.545 4.527 -0.000 0.000 0.296 614 F C 2.424 177.943 175.800 -0.470 0.000 1.111 614 F CA 1.384 58.841 58.000 -0.904 0.000 1.224 614 F CB -0.149 38.190 39.000 -1.101 0.000 0.991 614 F HN 0.210 nan 8.300 nan 0.000 0.471 615 W N 0.915 122.160 121.300 -0.091 0.000 2.363 615 W HA -0.138 4.522 4.660 -0.000 0.000 0.296 615 W C 2.595 179.012 176.519 -0.170 0.000 1.212 615 W CA 1.096 58.349 57.345 -0.152 0.000 1.260 615 W CB -0.489 28.974 29.460 0.004 0.000 1.131 615 W HN 0.122 nan 8.180 nan 0.000 0.530 616 E N 0.813 121.086 120.200 0.121 0.000 2.058 616 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 616 E C 2.281 178.877 176.600 -0.008 0.000 0.997 616 E CA 1.506 57.942 56.400 0.060 0.000 0.801 616 E CB -0.294 29.446 29.700 0.067 0.000 0.746 616 E HN 0.174 nan 8.360 nan 0.000 0.450 617 A N 0.772 123.555 122.820 -0.062 0.000 2.024 617 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 617 A C 2.036 179.537 177.584 -0.138 0.000 1.164 617 A CA 1.000 52.988 52.037 -0.081 0.000 0.643 617 A CB -0.378 18.577 19.000 -0.076 0.000 0.806 617 A HN 0.329 nan 8.150 nan 0.000 0.451 618 L N -1.654 119.450 121.223 -0.199 0.000 2.592 618 L HA 0.244 4.584 4.340 -0.000 0.000 0.227 618 L C 1.499 178.325 176.870 -0.073 0.000 1.127 618 L CA 0.492 55.223 54.840 -0.182 0.000 0.884 618 L CB 0.065 41.964 42.059 -0.267 0.000 1.065 618 L HN 0.562 nan 8.230 nan 0.000 0.457 619 G N -0.067 108.711 108.800 -0.037 0.000 2.132 619 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.228 619 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.228 619 G C 0.496 175.392 174.900 -0.007 0.000 1.000 619 G CA -0.080 45.009 45.100 -0.018 0.000 0.693 619 G HN 0.807 nan 8.290 nan 0.000 0.515 620 G N -1.207 107.606 108.800 0.022 0.000 2.674 620 G HA2 0.320 4.280 3.960 -0.000 0.000 0.686 620 G HA3 0.320 4.280 3.960 -0.000 0.000 0.686 620 G C -0.308 174.554 174.900 -0.063 0.000 1.195 620 G CA 0.269 45.370 45.100 0.001 0.000 0.776 620 G HN 1.079 nan 8.290 nan 0.000 0.654 621 K N 0.391 120.628 120.400 -0.271 0.000 2.382 621 K HA 0.626 4.945 4.320 -0.000 0.000 0.275 621 K C 0.552 176.857 176.600 -0.492 0.000 1.009 621 K CA 0.570 56.355 56.287 -0.837 0.000 0.970 621 K CB 0.519 32.238 32.500 -1.302 0.000 0.934 621 K HN 1.848 nan 8.250 nan 0.000 0.479 622 A N 2.223 124.770 122.820 -0.454 0.000 2.581 622 A HA 0.649 4.968 4.320 -0.000 0.000 0.290 622 A C -1.479 176.034 177.584 -0.117 0.000 1.119 622 A CA -0.579 51.334 52.037 -0.207 0.000 0.670 622 A CB 0.861 19.799 19.000 -0.103 0.000 1.280 622 A HN 0.800 nan 8.150 nan 0.000 0.425 623 A N -0.344 122.423 122.820 -0.089 0.000 2.407 623 A HA 0.672 4.992 4.320 -0.000 0.000 0.248 623 A C -0.158 177.417 177.584 -0.014 0.000 1.082 623 A CA 0.555 52.520 52.037 -0.120 0.000 0.785 623 A CB -0.282 18.646 19.000 -0.120 0.000 1.020 623 A HN 1.891 nan 8.150 nan 0.000 0.489 624 Y N -0.671 119.614 120.300 -0.026 0.000 2.965 624 Y HA 0.730 5.280 4.550 -0.000 0.000 0.310 624 Y C -0.130 175.754 175.900 -0.026 0.000 1.480 624 Y CA -1.604 56.471 58.100 -0.041 0.000 1.094 624 Y CB 0.567 38.986 38.460 -0.067 0.000 1.377 624 Y HN 0.473 nan 8.280 nan 0.000 0.514 625 R N 1.018 121.659 120.500 0.236 0.000 2.309 625 R HA 0.478 4.818 4.340 -0.000 0.000 0.331 625 R C -0.706 175.671 176.300 0.128 0.000 1.116 625 R CA 0.180 56.338 56.100 0.095 0.000 0.970 625 R CB 0.293 30.608 30.300 0.025 0.000 1.024 625 R HN 0.733 nan 8.270 nan 0.000 0.472 626 T N 0.679 115.246 114.554 0.022 0.000 2.843 626 T HA 0.662 5.012 4.350 -0.000 0.000 0.302 626 T C -1.464 173.260 174.700 0.040 0.000 1.232 626 T CA -0.452 61.669 62.100 0.034 0.000 1.009 626 T CB 1.401 70.252 68.868 -0.029 0.000 1.254 626 T HN 0.598 nan 8.240 nan 0.000 0.504 627 S N 2.096 117.841 115.700 0.076 0.000 2.645 627 S HA 0.469 4.939 4.470 -0.000 0.000 0.268 627 S C -2.800 171.880 174.600 0.134 0.000 1.110 627 S CA -0.838 57.434 58.200 0.121 0.000 0.823 627 S CB 0.827 64.150 63.200 0.204 0.000 1.091 627 S HN 0.427 nan 8.310 nan 0.000 0.466 628 P HA 0.002 nan 4.420 nan 0.000 0.216 628 P C 1.616 179.022 177.300 0.177 0.000 1.153 628 P CA 1.171 64.351 63.100 0.133 0.000 0.848 628 P CB 0.016 31.787 31.700 0.117 0.000 0.787 629 R N -0.151 120.500 120.500 0.250 0.000 2.092 629 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 629 R C 2.137 178.698 176.300 0.436 0.000 1.119 629 R CA 1.327 57.642 56.100 0.358 0.000 0.970 629 R CB -1.496 29.074 30.300 0.450 0.000 0.864 629 R HN 0.117 nan 8.270 nan 0.000 0.440 630 L N 0.153 121.557 121.223 0.302 0.000 2.141 630 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 630 L C 1.992 178.892 176.870 0.051 0.000 1.094 630 L CA 1.445 56.275 54.840 -0.017 0.000 0.763 630 L CB -0.200 41.736 42.059 -0.204 0.000 0.908 630 L HN 0.163 nan 8.230 nan 0.000 0.437 631 K N -0.954 119.509 120.400 0.105 0.000 2.365 631 K HA -0.022 4.298 4.320 -0.000 0.000 0.197 631 K C 0.454 177.108 176.600 0.091 0.000 1.042 631 K CA -0.070 56.271 56.287 0.089 0.000 0.987 631 K CB 0.016 32.567 32.500 0.086 0.000 0.779 631 K HN 0.163 nan 8.250 nan 0.000 0.484 632 D N 1.355 121.833 120.400 0.130 0.000 2.382 632 D HA 0.020 4.660 4.640 -0.000 0.000 0.240 632 D C 0.261 176.624 176.300 0.105 0.000 1.146 632 D CA 0.547 54.620 54.000 0.121 0.000 0.897 632 D CB 1.017 41.910 40.800 0.156 0.000 1.197 632 D HN -0.118 nan 8.370 nan 0.000 0.432 633 K N 1.223 121.669 120.400 0.075 0.000 2.413 633 K HA 0.043 4.362 4.320 -0.000 0.000 0.204 633 K C 0.609 177.237 176.600 0.046 0.000 1.041 633 K CA -0.144 56.176 56.287 0.055 0.000 1.082 633 K CB 0.617 33.136 32.500 0.032 0.000 0.871 633 K HN -0.051 nan 8.250 nan 0.000 0.535 634 K N 1.531 121.965 120.400 0.056 0.000 2.493 634 K HA 0.193 4.513 4.320 -0.000 0.000 0.207 634 K C 0.635 177.258 176.600 0.038 0.000 1.033 634 K CA -0.015 56.293 56.287 0.035 0.000 1.161 634 K CB -0.079 32.443 32.500 0.038 0.000 0.873 634 K HN 0.045 nan 8.250 nan 0.000 0.491 635 M N 0.627 120.266 119.600 0.065 0.000 2.888 635 M HA 0.016 4.496 4.480 -0.000 0.000 0.216 635 M C -0.591 175.720 176.300 0.018 0.000 1.291 635 M CA 0.530 55.874 55.300 0.074 0.000 1.105 635 M CB 0.110 32.806 32.600 0.160 0.000 1.581 635 M HN 0.060 nan 8.290 nan 0.000 0.439 636 D N 0.362 120.746 120.400 -0.026 0.000 2.259 636 D HA 0.063 4.703 4.640 -0.000 0.000 0.216 636 D C 1.790 178.005 176.300 -0.141 0.000 0.961 636 D CA 1.019 54.982 54.000 -0.062 0.000 0.878 636 D CB 0.125 40.892 40.800 -0.055 0.000 1.009 636 D HN 0.570 nan 8.370 nan 0.000 0.490 637 A N 0.626 123.313 122.820 -0.222 0.000 1.930 637 A HA -0.085 4.234 4.320 -0.000 0.000 0.215 637 A C 0.369 177.524 177.584 -0.715 0.000 1.176 637 A CA 1.004 52.751 52.037 -0.482 0.000 0.632 637 A CB -0.441 18.194 19.000 -0.608 0.000 0.819 637 A HN 0.236 nan 8.150 nan 0.000 0.445 638 H N -0.634 118.268 119.070 -0.279 0.000 2.348 638 H HA 0.388 4.943 4.556 -0.000 0.000 0.232 638 H C -2.853 172.381 175.328 -0.157 0.000 1.419 638 H CA -1.996 53.877 56.048 -0.291 0.000 1.416 638 H CB -0.102 29.325 29.762 -0.558 0.000 1.510 638 H HN 0.231 nan 8.280 nan 0.000 0.507 639 P HA 0.030 nan 4.420 nan 0.000 0.267 639 P C -2.393 174.841 177.300 -0.110 0.000 1.200 639 P CA -1.054 62.010 63.100 -0.059 0.000 0.772 639 P CB 0.387 32.056 31.700 -0.052 0.000 0.855 640 P HA 0.153 nan 4.420 nan 0.000 0.269 640 P C -0.482 176.696 177.300 -0.203 0.000 1.209 640 P CA 0.275 63.186 63.100 -0.315 0.000 0.776 640 P CB 0.621 31.905 31.700 -0.693 0.000 0.876 641 R N 1.742 122.157 120.500 -0.141 0.000 2.670 641 R HA 0.683 5.023 4.340 -0.000 0.000 0.289 641 R C -1.048 175.086 176.300 -0.278 0.000 0.965 641 R CA -1.068 54.888 56.100 -0.240 0.000 0.899 641 R CB 1.491 31.678 30.300 -0.187 0.000 1.173 641 R HN 0.320 nan 8.270 nan 0.000 0.456 642 L N 2.818 123.775 121.223 -0.444 0.000 2.341 642 L HA 0.589 4.929 4.340 -0.000 0.000 0.278 642 L C -1.662 174.953 176.870 -0.426 0.000 1.005 642 L CA -0.292 54.409 54.840 -0.231 0.000 0.818 642 L CB 1.134 43.118 42.059 -0.124 0.000 1.259 642 L HN 0.472 nan 8.230 nan 0.000 0.418 643 F N 3.563 123.610 119.950 0.162 0.000 2.532 643 F HA 0.799 5.325 4.527 -0.000 0.000 0.321 643 F C 0.322 176.221 175.800 0.165 0.000 1.089 643 F CA -0.645 57.453 58.000 0.163 0.000 0.926 643 F CB 1.994 41.135 39.000 0.234 0.000 1.168 643 F HN 0.605 nan 8.300 nan 0.000 0.459 644 A N 1.550 124.540 122.820 0.282 0.000 2.290 644 A HA 0.670 4.989 4.320 -0.000 0.000 0.310 644 A C -1.161 176.508 177.584 0.142 0.000 1.202 644 A CA -0.461 51.698 52.037 0.203 0.000 0.837 644 A CB 0.254 19.332 19.000 0.132 0.000 1.139 644 A HN 0.872 nan 8.150 nan 0.000 0.509 645 C N 1.972 121.356 119.300 0.141 0.000 2.301 645 C HA 0.803 5.262 4.460 -0.000 0.000 0.323 645 C C 0.500 175.518 174.990 0.047 0.000 1.265 645 C CA -0.499 58.519 59.018 -0.000 0.000 1.503 645 C CB 0.024 27.932 27.740 0.281 0.000 2.195 645 C HN 0.905 nan 8.230 nan 0.000 0.477 646 S N 1.827 117.451 115.700 -0.126 0.000 2.546 646 S HA 0.505 4.975 4.470 -0.000 0.000 0.274 646 S C -0.088 174.532 174.600 0.034 0.000 1.121 646 S CA -0.642 57.575 58.200 0.028 0.000 0.887 646 S CB 0.848 64.066 63.200 0.031 0.000 1.094 646 S HN 0.896 nan 8.310 nan 0.000 0.474 647 N N 2.620 121.402 118.700 0.138 0.000 2.282 647 N HA 0.189 4.929 4.740 -0.000 0.000 0.240 647 N C 1.012 176.572 175.510 0.084 0.000 1.182 647 N CA -0.571 52.564 53.050 0.142 0.000 0.874 647 N CB 0.307 38.916 38.487 0.204 0.000 1.126 647 N HN 0.507 nan 8.380 nan 0.000 0.516 648 K N 1.792 122.229 120.400 0.062 0.000 2.152 648 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 648 K C 1.793 178.417 176.600 0.041 0.000 1.048 648 K CA 1.373 57.690 56.287 0.050 0.000 0.933 648 K CB -0.138 32.389 32.500 0.045 0.000 0.721 648 K HN 0.555 nan 8.250 nan 0.000 0.447 649 I N -3.878 116.713 120.570 0.036 0.000 3.564 649 I HA 0.212 4.382 4.170 -0.000 0.000 0.294 649 I C 0.875 177.013 176.117 0.035 0.000 1.289 649 I CA 0.715 62.033 61.300 0.031 0.000 1.325 649 I CB 0.264 38.278 38.000 0.024 0.000 1.039 649 I HN 0.263 nan 8.210 nan 0.000 0.474 650 G N 1.125 109.952 108.800 0.046 0.000 2.179 650 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.220 650 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.220 650 G C 0.131 175.066 174.900 0.058 0.000 0.990 650 G CA -0.378 44.749 45.100 0.046 0.000 0.646 650 G HN 0.421 nan 8.290 nan 0.000 0.517 651 R N -1.180 119.364 120.500 0.072 0.000 2.710 651 R HA 0.476 4.815 4.340 -0.000 0.000 0.270 651 R C -1.365 175.023 176.300 0.146 0.000 1.021 651 R CA -0.888 55.272 56.100 0.099 0.000 0.889 651 R CB 1.230 31.574 30.300 0.073 0.000 1.243 651 R HN 0.169 nan 8.270 nan 0.000 0.464 652 F N 2.124 122.083 119.950 0.016 0.000 2.467 652 F HA 0.326 4.853 4.527 -0.000 0.000 0.362 652 F C -0.561 175.255 175.800 0.026 0.000 1.090 652 F CA 0.052 58.063 58.000 0.019 0.000 1.202 652 F CB 0.716 39.719 39.000 0.006 0.000 1.113 652 F HN 0.034 nan 8.300 nan 0.000 0.541 653 V N 7.746 127.316 119.914 -0.574 0.000 2.656 653 V HA 0.459 4.579 4.120 -0.000 0.000 0.307 653 V C -0.233 175.518 176.094 -0.573 0.000 1.051 653 V CA -0.903 61.148 62.300 -0.415 0.000 0.893 653 V CB 1.955 33.679 31.823 -0.166 0.000 0.999 653 V HN 0.584 nan 8.190 nan 0.000 0.426 654 I N 3.554 123.923 120.570 -0.335 0.000 2.465 654 I HA 0.595 4.764 4.170 -0.000 0.000 0.291 654 I C -0.384 175.758 176.117 0.042 0.000 1.014 654 I CA -0.381 60.825 61.300 -0.157 0.000 1.093 654 I CB 1.974 39.920 38.000 -0.090 0.000 1.267 654 I HN 0.630 nan 8.210 nan 0.000 0.431 655 E N 4.536 124.820 120.200 0.140 0.000 2.331 655 E HA 0.297 4.647 4.350 -0.000 0.000 0.275 655 E C -1.320 175.431 176.600 0.252 0.000 0.895 655 E CA -0.855 55.647 56.400 0.170 0.000 0.753 655 E CB 3.042 32.792 29.700 0.084 0.000 1.216 655 E HN 0.518 nan 8.360 nan 0.000 0.434 656 E N 1.666 121.994 120.200 0.213 0.000 2.331 656 E HA 0.216 4.566 4.350 -0.000 0.000 0.272 656 E C -0.847 175.699 176.600 -0.089 0.000 1.036 656 E CA -0.533 55.841 56.400 -0.044 0.000 0.864 656 E CB 1.113 30.733 29.700 -0.133 0.000 1.035 656 E HN 0.140 nan 8.360 nan 0.000 0.408 657 V N 7.353 127.165 119.914 -0.171 0.000 2.455 657 V HA 0.212 4.331 4.120 -0.000 0.000 0.273 657 V C -1.571 174.455 176.094 -0.113 0.000 1.045 657 V CA -1.043 61.199 62.300 -0.096 0.000 0.976 657 V CB 0.645 32.422 31.823 -0.076 0.000 0.993 657 V HN 0.750 nan 8.190 nan 0.000 0.475 658 P HA 0.533 nan 4.420 nan 0.000 0.284 658 P C 0.360 177.628 177.300 -0.054 0.000 1.292 658 P CA 0.536 63.600 63.100 -0.059 0.000 0.800 658 P CB 1.137 32.819 31.700 -0.030 0.000 1.188 659 G N 0.320 109.093 108.800 -0.046 0.000 2.601 659 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.252 659 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.252 659 G C -0.490 174.382 174.900 -0.048 0.000 1.294 659 G CA -0.342 44.736 45.100 -0.037 0.000 0.912 659 G HN 0.639 nan 8.290 nan 0.000 0.574 660 E N 0.210 120.389 120.200 -0.035 0.000 2.373 660 E HA 0.365 4.714 4.350 -0.000 0.000 0.267 660 E C 0.818 177.389 176.600 -0.048 0.000 1.032 660 E CA -0.305 56.073 56.400 -0.038 0.000 0.889 660 E CB 0.607 30.297 29.700 -0.016 0.000 0.984 660 E HN 0.478 nan 8.360 nan 0.000 0.425 661 L N 3.833 125.001 121.223 -0.092 0.000 2.361 661 L HA 0.255 4.594 4.340 -0.000 0.000 0.278 661 L C 0.427 177.336 176.870 0.066 0.000 1.113 661 L CA 0.216 54.975 54.840 -0.135 0.000 0.849 661 L CB -0.031 41.735 42.059 -0.488 0.000 1.155 661 L HN 0.329 nan 8.230 nan 0.000 0.452 662 M N 1.744 121.472 119.600 0.213 0.000 2.619 662 M HA 0.220 4.699 4.480 -0.000 0.000 0.297 662 M C 0.713 177.109 176.300 0.159 0.000 1.229 662 M CA -0.504 54.935 55.300 0.232 0.000 0.860 662 M CB 2.433 35.050 32.600 0.028 0.000 1.741 662 M HN 0.445 nan 8.290 nan 0.000 0.462 663 Q N 0.820 120.512 119.800 -0.180 0.000 2.112 663 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 663 Q C 1.409 177.019 176.000 -0.650 0.000 0.987 663 Q CA 1.833 57.182 55.803 -0.756 0.000 0.858 663 Q CB 0.164 27.988 28.738 -1.523 0.000 0.905 663 Q HN 0.583 nan 8.270 nan 0.000 0.420 664 E N 0.629 120.513 120.200 -0.526 0.000 2.267 664 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 664 E C 1.089 177.656 176.600 -0.055 0.000 0.998 664 E CA 0.942 57.206 56.400 -0.227 0.000 0.830 664 E CB -0.084 29.564 29.700 -0.087 0.000 0.751 664 E HN 0.432 nan 8.360 nan 0.000 0.491 665 D N -0.333 120.038 120.400 -0.047 0.000 2.312 665 D HA -0.059 4.581 4.640 -0.000 0.000 0.211 665 D C 0.412 176.714 176.300 0.004 0.000 0.964 665 D CA 0.221 54.230 54.000 0.016 0.000 0.877 665 D CB 0.127 40.962 40.800 0.058 0.000 0.924 665 D HN 0.211 nan 8.370 nan 0.000 0.515 666 L N 1.581 122.744 121.223 -0.099 0.000 2.363 666 L HA 0.242 4.581 4.340 -0.000 0.000 0.286 666 L C 0.435 177.301 176.870 -0.007 0.000 1.106 666 L CA -0.638 54.009 54.840 -0.322 0.000 0.859 666 L CB 0.635 42.105 42.059 -0.981 0.000 1.223 666 L HN -0.153 nan 8.230 nan 0.000 0.446 667 A N 2.196 125.108 122.820 0.153 0.000 2.444 667 A HA 0.218 4.538 4.320 -0.000 0.000 0.287 667 A C 1.521 179.347 177.584 0.405 0.000 1.195 667 A CA -0.049 52.144 52.037 0.261 0.000 0.858 667 A CB 0.021 19.142 19.000 0.202 0.000 1.117 667 A HN 0.867 nan 8.150 nan 0.000 0.521 668 T N -0.455 114.319 114.554 0.366 0.000 2.946 668 T HA -0.137 4.212 4.350 -0.000 0.000 0.271 668 T C 0.659 175.443 174.700 0.140 0.000 1.104 668 T CA 1.818 64.073 62.100 0.258 0.000 1.114 668 T CB -0.215 68.743 68.868 0.149 0.000 0.867 668 T HN 0.554 nan 8.240 nan 0.000 0.513 669 D N 1.251 121.742 120.400 0.152 0.000 2.349 669 D HA 0.157 4.797 4.640 -0.000 0.000 0.215 669 D C 0.461 176.831 176.300 0.118 0.000 1.016 669 D CA 0.315 54.377 54.000 0.104 0.000 0.870 669 D CB 0.205 41.062 40.800 0.094 0.000 0.917 669 D HN 0.553 nan 8.370 nan 0.000 0.524 670 D N -0.680 119.828 120.400 0.179 0.000 2.784 670 D HA 0.361 5.000 4.640 -0.000 0.000 0.256 670 D C -0.287 176.161 176.300 0.247 0.000 1.129 670 D CA -0.607 53.507 54.000 0.191 0.000 1.102 670 D CB 1.784 42.698 40.800 0.189 0.000 1.330 670 D HN -0.321 nan 8.370 nan 0.000 0.626 671 V N 1.202 121.280 119.914 0.274 0.000 2.604 671 V HA 0.449 4.569 4.120 -0.000 0.000 0.305 671 V C -0.319 176.011 176.094 0.393 0.000 1.043 671 V CA -0.669 61.823 62.300 0.321 0.000 0.888 671 V CB 1.799 33.764 31.823 0.237 0.000 0.995 671 V HN 0.362 nan 8.190 nan 0.000 0.429 672 M N 4.726 124.635 119.600 0.516 0.000 2.598 672 M HA 0.619 5.099 4.480 -0.000 0.000 0.317 672 M C -1.344 175.250 176.300 0.491 0.000 1.179 672 M CA -0.907 54.675 55.300 0.470 0.000 0.936 672 M CB 1.894 34.753 32.600 0.432 0.000 1.713 672 M HN 0.313 nan 8.290 nan 0.000 0.460 673 L N 2.720 124.231 121.223 0.480 0.000 2.319 673 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 673 L C -0.921 176.264 176.870 0.527 0.000 1.005 673 L CA -0.112 55.030 54.840 0.504 0.000 0.828 673 L CB 1.381 43.741 42.059 0.502 0.000 1.227 673 L HN 0.563 nan 8.230 nan 0.000 0.415 674 L N 4.033 125.575 121.223 0.532 0.000 2.277 674 L HA 0.390 4.730 4.340 -0.000 0.000 0.284 674 L C -0.886 176.206 176.870 0.369 0.000 1.028 674 L CA -0.391 54.691 54.840 0.404 0.000 0.835 674 L CB 1.242 43.556 42.059 0.425 0.000 1.215 674 L HN 0.542 nan 8.230 nan 0.000 0.425 675 D N 2.812 123.372 120.400 0.266 0.000 2.396 675 D HA 0.122 4.761 4.640 -0.000 0.000 0.225 675 D C 0.972 177.305 176.300 0.055 0.000 1.121 675 D CA -0.177 53.940 54.000 0.195 0.000 0.853 675 D CB 1.435 42.394 40.800 0.265 0.000 1.043 675 D HN 0.583 nan 8.370 nan 0.000 0.500 676 T N 1.075 115.628 114.554 -0.001 0.000 3.206 676 T HA 0.055 4.405 4.350 -0.000 0.000 0.253 676 T C 1.427 176.156 174.700 0.049 0.000 1.042 676 T CA -0.486 61.516 62.100 -0.163 0.000 0.931 676 T CB -0.408 68.325 68.868 -0.226 0.000 1.029 676 T HN 0.633 nan 8.240 nan 0.000 0.564 677 W N 2.222 123.452 121.300 -0.118 0.000 0.542 677 W HA -0.384 4.276 4.660 -0.000 0.000 0.215 677 W C 0.266 176.719 176.519 -0.111 0.000 0.917 677 W CA 2.279 59.543 57.345 -0.136 0.000 0.358 677 W CB -1.567 27.770 29.460 -0.204 0.000 1.905 677 W HN 0.601 nan 8.180 nan 0.000 1.157 678 D N 1.289 121.710 120.400 0.034 0.000 2.378 678 D HA -0.015 4.625 4.640 -0.000 0.000 0.227 678 D C 0.809 177.038 176.300 -0.117 0.000 1.012 678 D CA 1.747 55.721 54.000 -0.043 0.000 0.905 678 D CB 0.053 40.899 40.800 0.077 0.000 0.895 678 D HN 0.460 nan 8.370 nan 0.000 0.532 679 Q N -0.724 118.989 119.800 -0.145 0.000 2.666 679 Q HA 0.368 4.708 4.340 -0.000 0.000 0.276 679 Q C -2.405 173.468 176.000 -0.211 0.000 0.952 679 Q CA -0.801 54.873 55.803 -0.216 0.000 0.850 679 Q CB 1.723 30.298 28.738 -0.272 0.000 1.512 679 Q HN -0.089 nan 8.270 nan 0.000 0.395 680 V N 3.323 123.110 119.914 -0.211 0.000 2.409 680 V HA 0.545 4.664 4.120 -0.000 0.000 0.291 680 V C -0.930 175.136 176.094 -0.047 0.000 1.020 680 V CA -0.449 61.824 62.300 -0.044 0.000 0.848 680 V CB 1.083 32.924 31.823 0.031 0.000 0.990 680 V HN 0.617 nan 8.190 nan 0.000 0.430 681 F N 3.393 123.492 119.950 0.249 0.000 2.404 681 F HA 0.578 5.104 4.527 -0.000 0.000 0.339 681 F C 0.259 176.251 175.800 0.319 0.000 1.105 681 F CA -0.675 57.514 58.000 0.316 0.000 1.087 681 F CB 1.782 41.114 39.000 0.554 0.000 1.143 681 F HN 0.159 nan 8.300 nan 0.000 0.491 682 V N 3.180 123.350 119.914 0.425 0.000 2.313 682 V HA 0.112 4.232 4.120 -0.000 0.000 0.278 682 V C -1.041 175.254 176.094 0.335 0.000 1.017 682 V CA -0.916 61.589 62.300 0.340 0.000 0.823 682 V CB 0.795 32.734 31.823 0.193 0.000 1.010 682 V HN 0.764 nan 8.190 nan 0.000 0.443 683 W N 5.854 127.274 121.300 0.200 0.000 2.335 683 W HA 0.623 5.282 4.660 -0.000 0.000 0.307 683 W C -0.639 175.928 176.519 0.081 0.000 1.117 683 W CA -0.506 56.892 57.345 0.087 0.000 1.228 683 W CB 1.393 30.951 29.460 0.164 0.000 1.240 683 W HN 0.354 nan 8.180 nan 0.000 0.468 684 V N 7.918 127.576 119.914 -0.426 0.000 2.333 684 V HA 0.418 4.538 4.120 -0.000 0.000 0.274 684 V C 0.966 176.579 176.094 -0.802 0.000 1.028 684 V CA -0.641 61.418 62.300 -0.403 0.000 0.851 684 V CB 0.441 32.094 31.823 -0.283 0.000 1.000 684 V HN 0.741 nan 8.190 nan 0.000 0.456 685 G N 3.106 111.598 108.800 -0.514 0.000 2.491 685 G HA2 0.148 4.108 3.960 -0.000 0.000 0.242 685 G HA3 0.148 4.108 3.960 -0.000 0.000 0.242 685 G C 0.795 175.490 174.900 -0.341 0.000 1.266 685 G CA -0.187 44.617 45.100 -0.494 0.000 0.844 685 G HN 0.807 nan 8.290 nan 0.000 0.571 686 K N 0.226 120.424 120.400 -0.337 0.000 2.044 686 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 686 K C 0.810 177.340 176.600 -0.118 0.000 1.049 686 K CA 1.805 57.962 56.287 -0.216 0.000 0.927 686 K CB 0.072 32.458 32.500 -0.190 0.000 0.713 686 K HN 0.468 nan 8.250 nan 0.000 0.443 687 D N 0.841 121.199 120.400 -0.069 0.000 2.395 687 D HA 0.007 4.647 4.640 -0.000 0.000 0.226 687 D C -0.004 176.293 176.300 -0.005 0.000 1.146 687 D CA 0.113 54.099 54.000 -0.025 0.000 0.830 687 D CB 0.429 41.231 40.800 0.003 0.000 0.958 687 D HN 0.234 nan 8.370 nan 0.000 0.501 688 S N -0.511 115.177 115.700 -0.019 0.000 2.632 688 S HA 0.282 4.752 4.470 -0.000 0.000 0.267 688 S C 0.340 174.942 174.600 0.003 0.000 1.276 688 S CA -0.744 57.464 58.200 0.013 0.000 0.998 688 S CB 1.898 65.110 63.200 0.020 0.000 0.953 688 S HN -0.009 nan 8.310 nan 0.000 0.547 689 Q N 0.336 120.152 119.800 0.026 0.000 2.259 689 Q HA 0.186 4.526 4.340 -0.000 0.000 0.246 689 Q C 0.712 176.714 176.000 0.003 0.000 0.920 689 Q CA -0.467 55.345 55.803 0.016 0.000 0.895 689 Q CB 1.117 29.876 28.738 0.034 0.000 1.220 689 Q HN 0.888 nan 8.270 nan 0.000 0.439 690 E N 2.048 122.239 120.200 -0.015 0.000 2.118 690 E HA -0.237 4.112 4.350 -0.000 0.000 0.195 690 E C 0.838 177.418 176.600 -0.032 0.000 0.992 690 E CA 1.745 58.127 56.400 -0.030 0.000 0.804 690 E CB 0.265 29.944 29.700 -0.036 0.000 0.741 690 E HN 0.578 nan 8.360 nan 0.000 0.458 691 E N 0.469 120.654 120.200 -0.025 0.000 2.153 691 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 691 E C 1.859 178.426 176.600 -0.055 0.000 0.988 691 E CA 1.358 57.731 56.400 -0.045 0.000 0.811 691 E CB -0.120 29.566 29.700 -0.023 0.000 0.746 691 E HN 0.466 nan 8.360 nan 0.000 0.466 692 E N 0.344 120.557 120.200 0.021 0.000 2.208 692 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 692 E C 1.873 178.505 176.600 0.053 0.000 0.988 692 E CA 0.733 57.195 56.400 0.102 0.000 0.828 692 E CB 0.004 29.817 29.700 0.189 0.000 0.763 692 E HN 0.126 nan 8.360 nan 0.000 0.478 693 K N 0.683 121.087 120.400 0.007 0.000 2.062 693 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 693 K C 2.043 178.609 176.600 -0.057 0.000 1.051 693 K CA 1.494 57.778 56.287 -0.004 0.000 0.941 693 K CB 0.031 32.516 32.500 -0.025 0.000 0.719 693 K HN -0.044 nan 8.250 nan 0.000 0.440 694 T N 1.616 116.112 114.554 -0.096 0.000 2.652 694 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 694 T C 1.584 176.151 174.700 -0.222 0.000 1.039 694 T CA 1.381 63.400 62.100 -0.134 0.000 1.153 694 T CB -0.166 68.626 68.868 -0.127 0.000 0.863 694 T HN 0.280 nan 8.240 nan 0.000 0.428 695 E N 0.844 120.812 120.200 -0.386 0.000 2.150 695 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 695 E C 2.500 178.783 176.600 -0.528 0.000 0.985 695 E CA 0.919 56.880 56.400 -0.732 0.000 0.814 695 E CB -0.384 28.300 29.700 -1.694 0.000 0.752 695 E HN 0.493 nan 8.360 nan 0.000 0.466 696 A N 1.021 123.715 122.820 -0.209 0.000 1.902 696 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 696 A C 2.354 179.928 177.584 -0.015 0.000 1.181 696 A CA 0.953 53.032 52.037 0.071 0.000 0.623 696 A CB -0.654 18.451 19.000 0.175 0.000 0.818 696 A HN 0.188 nan 8.150 nan 0.000 0.443 697 L N -0.659 120.531 121.223 -0.055 0.000 2.083 697 L HA -0.156 4.183 4.340 -0.000 0.000 0.209 697 L C 2.732 179.547 176.870 -0.092 0.000 1.083 697 L CA 1.706 56.513 54.840 -0.054 0.000 0.752 697 L CB -0.721 41.305 42.059 -0.055 0.000 0.899 697 L HN 0.354 nan 8.230 nan 0.000 0.433 698 T N -1.315 113.157 114.554 -0.137 0.000 2.821 698 T HA -0.131 4.218 4.350 -0.000 0.000 0.267 698 T C 2.117 176.716 174.700 -0.169 0.000 1.046 698 T CA 1.506 63.518 62.100 -0.146 0.000 1.139 698 T CB -0.064 68.701 68.868 -0.172 0.000 0.871 698 T HN 0.269 nan 8.240 nan 0.000 0.454 699 S N 1.541 117.123 115.700 -0.196 0.000 2.383 699 S HA 0.003 4.473 4.470 -0.000 0.000 0.227 699 S C 2.594 176.923 174.600 -0.452 0.000 1.026 699 S CA 0.855 58.846 58.200 -0.348 0.000 0.981 699 S CB -0.513 62.512 63.200 -0.292 0.000 0.818 699 S HN 0.589 nan 8.310 nan 0.000 0.472 700 A N 1.823 124.516 122.820 -0.212 0.000 1.902 700 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 700 A C 2.042 179.580 177.584 -0.075 0.000 1.181 700 A CA 1.863 53.848 52.037 -0.086 0.000 0.623 700 A CB -0.516 18.484 19.000 0.000 0.000 0.818 700 A HN 0.474 nan 8.150 nan 0.000 0.443 701 K N -0.560 119.783 120.400 -0.094 0.000 2.057 701 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 701 K C 2.366 178.925 176.600 -0.069 0.000 1.049 701 K CA 1.377 57.620 56.287 -0.074 0.000 0.931 701 K CB -0.213 32.242 32.500 -0.075 0.000 0.714 701 K HN 0.416 nan 8.250 nan 0.000 0.440 702 R N -0.296 120.138 120.500 -0.110 0.000 2.083 702 R HA -0.168 4.171 4.340 -0.000 0.000 0.237 702 R C 2.137 178.449 176.300 0.021 0.000 1.137 702 R CA 1.853 57.904 56.100 -0.081 0.000 0.951 702 R CB -0.431 29.779 30.300 -0.150 0.000 0.851 702 R HN 0.404 nan 8.270 nan 0.000 0.434 703 Y N 0.160 120.416 120.300 -0.074 0.000 2.165 703 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 703 Y C 2.369 178.208 175.900 -0.102 0.000 1.155 703 Y CA 0.827 58.874 58.100 -0.088 0.000 1.164 703 Y CB -0.072 38.321 38.460 -0.112 0.000 0.978 703 Y HN 0.094 nan 8.280 nan 0.000 0.513 704 I N 0.040 120.637 120.570 0.045 0.000 2.315 704 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 704 I C 1.723 177.804 176.117 -0.059 0.000 1.117 704 I CA 1.410 62.666 61.300 -0.074 0.000 1.404 704 I CB -0.258 37.680 38.000 -0.103 0.000 1.071 704 I HN 0.241 nan 8.210 nan 0.000 0.419 705 E N 0.084 120.270 120.200 -0.025 0.000 2.435 705 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 705 E C 1.888 178.492 176.600 0.006 0.000 1.029 705 E CA 0.804 57.193 56.400 -0.018 0.000 0.865 705 E CB 0.000 29.688 29.700 -0.020 0.000 0.833 705 E HN 0.454 nan 8.360 nan 0.000 0.510 706 T N 0.986 115.559 114.554 0.032 0.000 2.737 706 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 706 T C 0.887 175.613 174.700 0.044 0.000 1.040 706 T CA 1.478 63.608 62.100 0.050 0.000 1.142 706 T CB -0.047 68.873 68.868 0.086 0.000 0.861 706 T HN 0.036 nan 8.240 nan 0.000 0.456 707 D N 0.440 120.865 120.400 0.042 0.000 2.363 707 D HA 0.294 4.933 4.640 -0.000 0.000 0.258 707 D C -2.217 174.103 176.300 0.034 0.000 1.259 707 D CA -2.462 51.567 54.000 0.049 0.000 0.921 707 D CB 1.394 42.243 40.800 0.081 0.000 1.201 707 D HN -0.066 nan 8.370 nan 0.000 0.524 708 P HA -0.117 nan 4.420 nan 0.000 0.217 708 P C 1.099 178.409 177.300 0.016 0.000 1.148 708 P CA 1.127 64.230 63.100 0.005 0.000 0.828 708 P CB 0.316 32.018 31.700 0.002 0.000 0.783 709 A N -0.900 121.940 122.820 0.032 0.000 2.119 709 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 709 A C 1.759 179.383 177.584 0.066 0.000 1.153 709 A CA 1.191 53.253 52.037 0.042 0.000 0.692 709 A CB -0.800 18.225 19.000 0.042 0.000 0.799 709 A HN 0.219 nan 8.150 nan 0.000 0.458 710 N N -0.279 118.475 118.700 0.090 0.000 2.204 710 N HA 0.098 4.838 4.740 -0.000 0.000 0.219 710 N C -0.430 175.206 175.510 0.210 0.000 1.151 710 N CA 0.039 53.188 53.050 0.165 0.000 0.867 710 N CB 0.642 39.262 38.487 0.221 0.000 1.043 710 N HN 0.693 nan 8.380 nan 0.000 0.516 711 R N -0.034 120.497 120.500 0.051 0.000 2.561 711 R HA 0.217 4.556 4.340 -0.000 0.000 0.266 711 R C -1.748 174.482 176.300 -0.117 0.000 1.091 711 R CA -0.782 55.257 56.100 -0.103 0.000 0.927 711 R CB 0.790 30.793 30.300 -0.496 0.000 1.240 711 R HN -0.262 nan 8.270 nan 0.000 0.449 712 D N 2.042 122.371 120.400 -0.118 0.000 2.581 712 D HA -0.052 4.587 4.640 -0.000 0.000 0.238 712 D C 0.553 176.790 176.300 -0.104 0.000 1.145 712 D CA 0.021 53.969 54.000 -0.086 0.000 0.866 712 D CB 1.042 41.798 40.800 -0.074 0.000 1.151 712 D HN 0.518 nan 8.370 nan 0.000 0.500 713 R N 3.097 123.556 120.500 -0.068 0.000 2.293 713 R HA -0.014 4.325 4.340 -0.000 0.000 0.219 713 R C 1.333 177.592 176.300 -0.068 0.000 1.091 713 R CA 0.930 56.991 56.100 -0.065 0.000 1.004 713 R CB -0.355 29.920 30.300 -0.042 0.000 0.865 713 R HN 0.403 nan 8.270 nan 0.000 0.469 714 R N 0.473 120.932 120.500 -0.068 0.000 2.388 714 R HA 0.153 4.493 4.340 -0.000 0.000 0.247 714 R C -0.318 175.931 176.300 -0.084 0.000 0.931 714 R CA -0.053 56.008 56.100 -0.064 0.000 1.082 714 R CB 0.381 30.654 30.300 -0.046 0.000 1.135 714 R HN 0.065 nan 8.270 nan 0.000 0.525 715 T N 4.344 118.826 114.554 -0.119 0.000 2.822 715 T HA 0.019 4.369 4.350 -0.000 0.000 0.288 715 T C -1.953 172.672 174.700 -0.124 0.000 0.991 715 T CA -0.495 61.514 62.100 -0.151 0.000 1.176 715 T CB 0.536 69.269 68.868 -0.226 0.000 0.951 715 T HN 0.142 nan 8.240 nan 0.000 0.526 716 P HA 0.398 nan 4.420 nan 0.000 0.274 716 P C -0.656 176.567 177.300 -0.129 0.000 1.231 716 P CA -0.450 62.584 63.100 -0.109 0.000 0.790 716 P CB 0.872 32.511 31.700 -0.102 0.000 0.951 717 I N 1.408 121.919 120.570 -0.097 0.000 2.406 717 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 717 I C 0.009 176.087 176.117 -0.065 0.000 0.999 717 I CA -0.288 60.964 61.300 -0.079 0.000 1.124 717 I CB 1.912 39.887 38.000 -0.042 0.000 1.289 717 I HN 0.171 nan 8.210 nan 0.000 0.441 718 T N 5.519 120.031 114.554 -0.071 0.000 2.786 718 T HA 0.387 4.737 4.350 -0.000 0.000 0.283 718 T C -0.154 174.621 174.700 0.126 0.000 0.992 718 T CA -0.445 61.660 62.100 0.009 0.000 0.954 718 T CB 1.684 70.539 68.868 -0.021 0.000 0.934 718 T HN 0.125 nan 8.240 nan 0.000 0.440 719 V N 4.295 124.258 119.914 0.081 0.000 2.498 719 V HA 0.464 4.584 4.120 -0.000 0.000 0.279 719 V C 0.016 176.142 176.094 0.053 0.000 1.048 719 V CA -0.420 61.921 62.300 0.069 0.000 0.967 719 V CB 1.395 33.220 31.823 0.003 0.000 0.988 719 V HN 0.668 nan 8.190 nan 0.000 0.473 720 V N 5.343 125.268 119.914 0.019 0.000 2.709 720 V HA 0.466 4.586 4.120 -0.000 0.000 0.308 720 V C -0.130 175.809 176.094 -0.257 0.000 1.062 720 V CA -1.087 61.165 62.300 -0.079 0.000 0.901 720 V CB 2.135 33.870 31.823 -0.147 0.000 1.003 720 V HN 0.779 nan 8.190 nan 0.000 0.425 721 K N 2.713 122.958 120.400 -0.259 0.000 2.130 721 K HA 0.398 4.718 4.320 -0.000 0.000 0.268 721 K C -0.118 176.268 176.600 -0.357 0.000 0.983 721 K CA -0.598 55.455 56.287 -0.389 0.000 0.893 721 K CB 1.851 34.127 32.500 -0.373 0.000 1.066 721 K HN 0.781 nan 8.250 nan 0.000 0.450 722 Q N 0.394 119.746 119.800 -0.748 0.000 2.283 722 Q HA -0.050 4.290 4.340 -0.000 0.000 0.301 722 Q C 0.640 176.590 176.000 -0.083 0.000 1.063 722 Q CA 1.574 56.981 55.803 -0.661 0.000 0.952 722 Q CB 0.062 28.236 28.738 -0.940 0.000 1.166 722 Q HN 0.885 nan 8.270 nan 0.000 0.381 723 G N 3.467 112.308 108.800 0.069 0.000 2.199 723 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 723 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 723 G C -0.017 174.742 174.900 -0.235 0.000 0.982 723 G CA 0.229 45.357 45.100 0.046 0.000 0.632 723 G HN 0.629 nan 8.290 nan 0.000 0.529 724 F N 2.153 122.152 119.950 0.081 0.000 2.835 724 F HA 0.365 4.892 4.527 -0.000 0.000 0.342 724 F C 0.583 176.407 175.800 0.041 0.000 1.202 724 F CA -0.842 57.188 58.000 0.050 0.000 1.240 724 F CB 0.409 39.398 39.000 -0.019 0.000 1.005 724 F HN 0.137 nan 8.300 nan 0.000 0.507 725 E N 2.179 122.510 120.200 0.217 0.000 2.366 725 E HA 0.282 4.632 4.350 -0.000 0.000 0.266 725 E C -2.634 174.009 176.600 0.071 0.000 1.051 725 E CA -2.214 54.233 56.400 0.078 0.000 0.884 725 E CB 0.211 29.928 29.700 0.029 0.000 1.006 725 E HN 0.077 nan 8.360 nan 0.000 0.417 726 P HA 0.251 nan 4.420 nan 0.000 0.279 726 P C -2.209 175.129 177.300 0.064 0.000 1.252 726 P CA -1.850 61.305 63.100 0.090 0.000 0.811 726 P CB 0.618 32.406 31.700 0.147 0.000 1.035 727 P HA -0.184 nan 4.420 nan 0.000 0.216 727 P C 1.710 179.026 177.300 0.027 0.000 1.150 727 P CA 1.926 65.023 63.100 -0.005 0.000 0.843 727 P CB -0.300 31.399 31.700 -0.002 0.000 0.787 728 S N -2.272 113.496 115.700 0.115 0.000 2.474 728 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 728 S C 1.731 176.481 174.600 0.249 0.000 0.997 728 S CA 0.530 58.849 58.200 0.198 0.000 0.949 728 S CB -1.420 61.975 63.200 0.326 0.000 0.766 728 S HN 0.140 nan 8.310 nan 0.000 0.517 729 F N 1.906 121.812 119.950 -0.073 0.000 2.274 729 F HA 0.236 4.763 4.527 -0.000 0.000 0.288 729 F C 2.039 177.841 175.800 0.002 0.000 1.069 729 F CA 0.484 58.332 58.000 -0.253 0.000 1.343 729 F CB -0.149 38.530 39.000 -0.536 0.000 1.089 729 F HN 0.036 nan 8.300 nan 0.000 0.517 730 V N 0.874 120.766 119.914 -0.037 0.000 2.490 730 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 730 V C 2.723 178.741 176.094 -0.127 0.000 1.061 730 V CA 1.816 63.894 62.300 -0.369 0.000 1.064 730 V CB -1.730 29.630 31.823 -0.773 0.000 0.670 730 V HN 0.575 nan 8.190 nan 0.000 0.461 731 G N -1.265 107.436 108.800 -0.164 0.000 2.501 731 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 731 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 731 G C 1.134 175.794 174.900 -0.401 0.000 1.114 731 G CA 0.268 45.213 45.100 -0.258 0.000 0.757 731 G HN 0.680 nan 8.290 nan 0.000 0.559 732 W N -0.652 120.594 121.300 -0.089 0.000 3.180 732 W HA 0.442 5.102 4.660 -0.001 0.000 0.254 732 W C -0.029 176.194 176.519 -0.493 0.000 1.318 732 W CA -1.069 56.100 57.345 -0.293 0.000 1.608 732 W CB 0.077 29.255 29.460 -0.470 0.000 1.124 732 W HN -0.104 nan 8.180 nan 0.000 0.694 733 F N 0.370 120.327 119.950 0.011 0.000 2.470 733 F HA 0.377 4.903 4.527 -0.000 0.000 0.329 733 F C 0.016 175.857 175.800 0.069 0.000 1.072 733 F CA -1.540 56.500 58.000 0.068 0.000 0.989 733 F CB 0.667 39.781 39.000 0.190 0.000 1.193 733 F HN -0.481 nan 8.300 nan 0.000 0.481 734 L N 2.767 124.113 121.223 0.204 0.000 2.268 734 L HA 0.686 5.026 4.340 -0.000 0.000 0.289 734 L C 0.071 177.023 176.870 0.137 0.000 1.064 734 L CA -0.036 54.874 54.840 0.116 0.000 0.824 734 L CB -0.215 41.875 42.059 0.051 0.000 1.202 734 L HN 0.749 nan 8.230 nan 0.000 0.433 735 G N 3.577 112.469 108.800 0.152 0.000 2.764 735 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 735 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 735 G C -1.442 173.595 174.900 0.227 0.000 1.258 735 G CA -0.110 45.073 45.100 0.138 0.000 0.846 735 G HN 1.014 nan 8.290 nan 0.000 0.596 736 W N 2.814 124.087 121.300 -0.045 0.000 3.707 736 W HA 0.508 5.168 4.660 -0.000 0.000 0.294 736 W C -2.040 174.421 176.519 -0.097 0.000 1.248 736 W CA -0.607 56.668 57.345 -0.117 0.000 1.217 736 W CB 2.186 31.604 29.460 -0.072 0.000 1.306 736 W HN 0.770 nan 8.180 nan 0.000 0.532 737 D N 2.988 123.161 120.400 -0.377 0.000 2.549 737 D HA 0.230 4.869 4.640 -0.000 0.000 0.251 737 D C 0.502 176.675 176.300 -0.211 0.000 1.153 737 D CA -0.151 53.748 54.000 -0.169 0.000 0.861 737 D CB 1.419 42.138 40.800 -0.135 0.000 1.207 737 D HN 0.279 nan 8.370 nan 0.000 0.543 738 D N 1.659 122.104 120.400 0.075 0.000 2.221 738 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 738 D C 0.710 177.048 176.300 0.063 0.000 0.982 738 D CA 0.978 55.070 54.000 0.152 0.000 0.857 738 D CB 0.318 41.217 40.800 0.166 0.000 0.934 738 D HN 0.452 nan 8.370 nan 0.000 0.475 739 D N -0.949 119.451 120.400 0.000 0.000 2.339 739 D HA -0.055 4.585 4.640 -0.000 0.000 0.217 739 D C 1.309 177.562 176.300 -0.078 0.000 1.050 739 D CA -0.053 53.941 54.000 -0.010 0.000 0.856 739 D CB -0.060 40.729 40.800 -0.019 0.000 0.922 739 D HN 0.288 nan 8.370 nan 0.000 0.518 740 Y N 0.456 120.547 120.300 -0.349 0.000 2.228 740 Y HA -0.226 4.323 4.550 -0.000 0.000 0.285 740 Y C 0.728 176.374 175.900 -0.423 0.000 1.178 740 Y CA 1.290 59.062 58.100 -0.547 0.000 1.202 740 Y CB 0.193 38.013 38.460 -1.068 0.000 0.974 740 Y HN -0.073 nan 8.280 nan 0.000 0.527 741 W N 0.000 121.299 121.300 -0.002 0.000 2.388 741 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 741 W CA 0.000 57.334 57.345 -0.019 0.000 1.226 741 W CB 0.000 29.517 29.460 0.094 0.000 1.126 741 W HN 0.000 nan 8.180 nan 0.000 0.535