REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fh1_1_C DATA FIRST_RESID 414 DATA SEQUENCE DDGTGQKQIW RIEGSNKVPV DPATYGQFYG GDSYIILYNY XXXXXXGQII DATA SEQUENCE YNWQGAQSTQ DEVAASAILT AQLDEELGGT PVQSRVVQGK EPAHLMSLFG DATA SEQUENCE GKPMIIYKGG TSREGGQTAP ASTRLFQVRA NSAGATRAVE VLPKAGALNS DATA SEQUENCE NDAFVLKTPS AAYLWVGTGA SEAEKTGAQE LLRVLRAQPV QVAEGSEPDG DATA SEQUENCE FWEALGGKAA YRTSPRLKDK KMDAHPPRLF ACSNKIGRFV IEEVPGELMQ DATA SEQUENCE EDLATDDVML LDTWDQVFVW VGKDSQEEEK TEALTSAKRY IETDPANRDR DATA SEQUENCE RTPITVVKQG FEPPSFVGWF LGWDDDYW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 414 D HA 0.000 nan 4.640 nan 0.000 0.175 414 D C 0.000 176.420 176.300 0.200 0.000 2.045 414 D CA 0.000 54.084 54.000 0.141 0.000 0.868 414 D CB 0.000 40.914 40.800 0.191 0.000 0.688 415 D N 1.514 122.020 120.400 0.177 0.000 2.339 415 D HA 0.204 4.844 4.640 -0.001 0.000 0.217 415 D C 1.427 177.755 176.300 0.046 0.000 1.050 415 D CA 0.939 54.998 54.000 0.097 0.000 0.856 415 D CB 0.056 40.895 40.800 0.066 0.000 0.922 415 D HN 0.813 nan 8.370 nan 0.000 0.518 416 G N 0.326 109.183 108.800 0.094 0.000 2.162 416 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.260 416 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.260 416 G C 1.042 175.959 174.900 0.028 0.000 0.976 416 G CA 0.952 45.946 45.100 -0.178 0.000 0.655 416 G HN 0.641 nan 8.290 nan 0.000 0.533 417 T N -1.324 113.325 114.554 0.158 0.000 3.107 417 T HA 0.511 4.861 4.350 -0.001 0.000 0.249 417 T C 1.553 176.354 174.700 0.168 0.000 1.096 417 T CA 1.009 63.183 62.100 0.123 0.000 1.012 417 T CB 0.648 69.559 68.868 0.072 0.000 0.977 417 T HN 1.325 nan 8.240 nan 0.000 0.527 418 G N 0.861 109.829 108.800 0.281 0.000 2.667 418 G HA2 0.341 4.300 3.960 -0.001 0.000 0.250 418 G HA3 0.341 4.300 3.960 -0.001 0.000 0.250 418 G C -0.413 174.495 174.900 0.013 0.000 1.212 418 G CA -0.702 44.412 45.100 0.024 0.000 0.874 418 G HN 0.517 nan 8.290 nan 0.000 0.561 419 Q N -0.393 119.348 119.800 -0.098 0.000 2.311 419 Q HA 0.363 4.703 4.340 -0.001 0.000 0.272 419 Q C 0.286 176.276 176.000 -0.016 0.000 1.012 419 Q CA 0.333 56.118 55.803 -0.031 0.000 0.891 419 Q CB 0.365 29.075 28.738 -0.046 0.000 1.201 419 Q HN 0.588 nan 8.270 nan 0.000 0.391 420 K N 1.951 122.409 120.400 0.098 0.000 2.482 420 K HA 0.513 4.832 4.320 -0.001 0.000 0.257 420 K C -1.167 175.461 176.600 0.048 0.000 0.969 420 K CA -1.013 55.342 56.287 0.113 0.000 0.842 420 K CB 1.726 34.341 32.500 0.192 0.000 1.359 420 K HN 0.461 nan 8.250 nan 0.000 0.441 421 Q N 1.528 121.272 119.800 -0.094 0.000 2.365 421 Q HA 0.545 4.884 4.340 -0.001 0.000 0.269 421 Q C -0.966 174.682 176.000 -0.587 0.000 1.061 421 Q CA -0.802 54.773 55.803 -0.379 0.000 0.816 421 Q CB 2.537 30.874 28.738 -0.669 0.000 1.325 421 Q HN 0.500 nan 8.270 nan 0.000 0.446 422 I N 1.304 121.466 120.570 -0.679 0.000 2.465 422 I HA 0.496 4.665 4.170 -0.001 0.000 0.291 422 I C -0.795 175.171 176.117 -0.250 0.000 1.014 422 I CA -0.759 60.311 61.300 -0.382 0.000 1.093 422 I CB 1.411 39.095 38.000 -0.525 0.000 1.267 422 I HN 0.406 nan 8.210 nan 0.000 0.431 423 W N 4.378 125.808 121.300 0.217 0.000 2.781 423 W HA 0.569 5.229 4.660 -0.001 0.000 0.345 423 W C -0.229 176.415 176.519 0.209 0.000 1.085 423 W CA -0.803 56.660 57.345 0.197 0.000 1.198 423 W CB 2.238 31.782 29.460 0.139 0.000 1.423 423 W HN 0.351 nan 8.180 nan 0.000 0.532 424 R N 1.421 122.101 120.500 0.299 0.000 2.589 424 R HA 0.465 4.804 4.340 -0.001 0.000 0.293 424 R C -0.657 175.642 176.300 -0.001 0.000 0.963 424 R CA -0.844 55.206 56.100 -0.084 0.000 0.905 424 R CB 1.184 31.337 30.300 -0.244 0.000 1.144 424 R HN 0.341 nan 8.270 nan 0.000 0.459 425 I N 3.580 124.117 120.570 -0.056 0.000 2.587 425 I HA 0.004 4.173 4.170 -0.001 0.000 0.284 425 I C -0.112 175.987 176.117 -0.031 0.000 1.134 425 I CA 0.994 62.286 61.300 -0.012 0.000 1.410 425 I CB 0.752 38.755 38.000 0.006 0.000 1.392 425 I HN 0.515 nan 8.210 nan 0.000 0.545 426 E N 5.327 125.524 120.200 -0.006 0.000 2.325 426 E HA 0.512 4.862 4.350 -0.001 0.000 0.248 426 E C 0.596 177.194 176.600 -0.004 0.000 0.912 426 E CA -0.204 56.190 56.400 -0.009 0.000 0.782 426 E CB 1.197 30.898 29.700 0.002 0.000 1.264 426 E HN 0.827 nan 8.360 nan 0.000 0.417 427 G N 2.806 111.601 108.800 -0.008 0.000 2.561 427 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.289 427 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.289 427 G C 0.962 175.859 174.900 -0.005 0.000 1.169 427 G CA 0.465 45.561 45.100 -0.006 0.000 0.980 427 G HN 0.697 nan 8.290 nan 0.000 0.550 428 S N 0.675 116.371 115.700 -0.006 0.000 2.575 428 S HA 0.287 4.756 4.470 -0.001 0.000 0.215 428 S C 0.700 175.291 174.600 -0.015 0.000 0.966 428 S CA 0.780 58.974 58.200 -0.010 0.000 0.911 428 S CB 0.090 63.285 63.200 -0.010 0.000 0.780 428 S HN 0.657 nan 8.310 nan 0.000 0.514 429 N N 2.308 121.002 118.700 -0.011 0.000 2.404 429 N HA 0.326 5.066 4.740 -0.001 0.000 0.297 429 N C -1.010 174.494 175.510 -0.010 0.000 1.163 429 N CA -0.550 52.490 53.050 -0.016 0.000 0.864 429 N CB 1.742 40.229 38.487 -0.000 0.000 1.247 429 N HN 0.497 nan 8.380 nan 0.000 0.510 430 K N -0.554 119.823 120.400 -0.038 0.000 2.156 430 K HA 0.548 4.867 4.320 -0.001 0.000 0.271 430 K C -1.068 175.606 176.600 0.123 0.000 0.995 430 K CA -0.573 55.716 56.287 0.003 0.000 0.890 430 K CB 1.094 33.482 32.500 -0.186 0.000 1.073 430 K HN 0.085 nan 8.250 nan 0.000 0.454 431 V N 3.777 123.845 119.914 0.257 0.000 2.588 431 V HA 0.318 4.438 4.120 -0.001 0.000 0.304 431 V C -2.394 173.928 176.094 0.381 0.000 1.042 431 V CA -2.461 60.005 62.300 0.278 0.000 0.877 431 V CB 1.611 33.523 31.823 0.148 0.000 0.996 431 V HN 0.814 nan 8.190 nan 0.000 0.425 432 P HA 0.091 nan 4.420 nan 0.000 0.265 432 P C -0.432 176.948 177.300 0.133 0.000 1.193 432 P CA 0.165 63.352 63.100 0.145 0.000 0.765 432 P CB 0.486 32.240 31.700 0.090 0.000 0.823 433 V N 3.267 123.264 119.914 0.139 0.000 2.607 433 V HA 0.078 4.197 4.120 -0.001 0.000 0.289 433 V C 0.709 176.877 176.094 0.125 0.000 1.053 433 V CA -0.358 62.057 62.300 0.191 0.000 0.996 433 V CB 0.925 32.908 31.823 0.267 0.000 0.995 433 V HN 0.535 nan 8.190 nan 0.000 0.476 434 D N 6.042 126.471 120.400 0.049 0.000 2.502 434 D HA 0.015 4.654 4.640 -0.001 0.000 0.249 434 D C -1.560 174.602 176.300 -0.230 0.000 1.188 434 D CA -1.266 52.697 54.000 -0.062 0.000 0.890 434 D CB 1.537 42.314 40.800 -0.037 0.000 1.140 434 D HN 0.241 nan 8.370 nan 0.000 0.505 435 P HA -0.088 nan 4.420 nan 0.000 0.221 435 P C 0.825 177.735 177.300 -0.651 0.000 1.145 435 P CA 1.189 63.643 63.100 -1.076 0.000 0.795 435 P CB 0.141 31.390 31.700 -0.751 0.000 0.775 436 A N -0.526 122.098 122.820 -0.327 0.000 2.121 436 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 436 A C 1.837 179.329 177.584 -0.153 0.000 1.154 436 A CA 1.953 53.873 52.037 -0.196 0.000 0.679 436 A CB -1.429 17.494 19.000 -0.128 0.000 0.795 436 A HN 0.344 nan 8.150 nan 0.000 0.458 437 T N -4.619 109.844 114.554 -0.150 0.000 3.129 437 T HA 0.287 4.636 4.350 -0.001 0.000 0.267 437 T C 0.153 174.775 174.700 -0.129 0.000 1.018 437 T CA -0.475 61.556 62.100 -0.116 0.000 0.903 437 T CB -0.659 68.168 68.868 -0.069 0.000 1.067 437 T HN 0.369 nan 8.240 nan 0.000 0.549 438 Y N 1.495 121.646 120.300 -0.249 0.000 2.721 438 Y HA 0.297 4.847 4.550 -0.001 0.000 0.329 438 Y C 1.849 177.458 175.900 -0.484 0.000 1.211 438 Y CA 0.484 58.402 58.100 -0.304 0.000 1.512 438 Y CB 0.366 38.793 38.460 -0.055 0.000 1.249 438 Y HN 0.520 nan 8.280 nan 0.000 0.549 439 G N 2.866 111.117 108.800 -0.914 0.000 2.238 439 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 439 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 439 G C -0.358 173.974 174.900 -0.947 0.000 0.996 439 G CA -0.533 43.744 45.100 -1.372 0.000 0.632 439 G HN 0.551 nan 8.290 nan 0.000 0.503 440 Q N -0.226 119.033 119.800 -0.903 0.000 2.271 440 Q HA 0.787 5.127 4.340 -0.001 0.000 0.258 440 Q C -0.866 174.510 176.000 -1.040 0.000 0.936 440 Q CA -0.288 55.041 55.803 -0.789 0.000 0.909 440 Q CB 1.462 29.901 28.738 -0.498 0.000 1.253 440 Q HN 0.289 nan 8.270 nan 0.000 0.440 441 F N 0.557 120.072 119.950 -0.724 0.000 2.601 441 F HA 0.405 4.931 4.527 -0.001 0.000 0.309 441 F C -1.019 174.629 175.800 -0.254 0.000 1.089 441 F CA -0.962 56.662 58.000 -0.628 0.000 0.940 441 F CB 1.278 39.611 39.000 -1.111 0.000 1.273 441 F HN 0.403 nan 8.300 nan 0.000 0.450 442 Y N 0.813 121.430 120.300 0.528 0.000 2.365 442 Y HA 0.349 4.899 4.550 -0.001 0.000 0.340 442 Y C 1.332 177.562 175.900 0.550 0.000 1.016 442 Y CA -0.124 58.282 58.100 0.511 0.000 1.196 442 Y CB 1.360 40.089 38.460 0.448 0.000 1.167 442 Y HN 0.826 nan 8.280 nan 0.000 0.509 443 G N 2.066 111.182 108.800 0.527 0.000 2.479 443 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.220 443 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.220 443 G C 1.608 176.692 174.900 0.306 0.000 1.115 443 G CA 0.791 46.138 45.100 0.412 0.000 0.757 443 G HN 0.901 nan 8.290 nan 0.000 0.560 444 G N -0.709 108.284 108.800 0.322 0.000 3.026 444 G HA2 0.278 4.238 3.960 -0.001 0.000 0.208 444 G HA3 0.278 4.238 3.960 -0.001 0.000 0.208 444 G C -0.147 174.874 174.900 0.202 0.000 1.169 444 G CA -0.060 45.162 45.100 0.204 0.000 0.788 444 G HN 0.276 nan 8.290 nan 0.000 0.533 445 D N -0.763 119.836 120.400 0.332 0.000 2.493 445 D HA 0.580 5.219 4.640 -0.001 0.000 0.239 445 D C -0.669 175.834 176.300 0.339 0.000 1.049 445 D CA -0.271 53.882 54.000 0.255 0.000 1.008 445 D CB 1.848 42.769 40.800 0.202 0.000 1.398 445 D HN -0.118 nan 8.370 nan 0.000 0.513 446 S N -0.165 115.639 115.700 0.174 0.000 2.537 446 S HA 0.674 5.143 4.470 -0.001 0.000 0.301 446 S C -1.145 173.583 174.600 0.213 0.000 1.092 446 S CA -0.541 57.822 58.200 0.272 0.000 1.048 446 S CB 0.872 64.154 63.200 0.138 0.000 1.053 446 S HN 0.271 nan 8.310 nan 0.000 0.501 447 Y N 0.399 120.958 120.300 0.432 0.000 2.581 447 Y HA 0.613 5.163 4.550 -0.001 0.000 0.345 447 Y C -0.351 175.786 175.900 0.394 0.000 1.036 447 Y CA -0.932 57.430 58.100 0.438 0.000 1.042 447 Y CB 1.215 40.002 38.460 0.545 0.000 1.289 447 Y HN 0.445 nan 8.280 nan 0.000 0.471 448 I N 3.481 124.396 120.570 0.575 0.000 2.436 448 I HA 0.457 4.627 4.170 -0.001 0.000 0.289 448 I C -1.062 175.411 176.117 0.593 0.000 1.010 448 I CA -0.562 61.046 61.300 0.514 0.000 1.098 448 I CB 1.621 39.860 38.000 0.398 0.000 1.266 448 I HN 0.373 nan 8.210 nan 0.000 0.434 449 I N 6.707 127.573 120.570 0.495 0.000 2.389 449 I HA 0.308 4.478 4.170 -0.001 0.000 0.288 449 I C -0.842 175.536 176.117 0.435 0.000 0.999 449 I CA -0.767 60.778 61.300 0.408 0.000 1.129 449 I CB 1.969 40.179 38.000 0.351 0.000 1.288 449 I HN 0.313 nan 8.210 nan 0.000 0.444 450 L N 8.328 129.806 121.223 0.426 0.000 2.272 450 L HA 0.430 4.770 4.340 -0.001 0.000 0.289 450 L C -1.284 175.766 176.870 0.300 0.000 1.032 450 L CA -0.191 54.873 54.840 0.372 0.000 0.810 450 L CB 0.709 43.045 42.059 0.462 0.000 1.205 450 L HN 0.441 nan 8.230 nan 0.000 0.422 451 Y N 4.357 124.760 120.300 0.172 0.000 2.393 451 Y HA 0.522 5.072 4.550 -0.001 0.000 0.341 451 Y C -0.772 175.219 175.900 0.151 0.000 0.988 451 Y CA -0.822 57.377 58.100 0.166 0.000 1.078 451 Y CB 1.430 40.040 38.460 0.250 0.000 1.203 451 Y HN 0.722 nan 8.280 nan 0.000 0.453 452 N N 5.925 124.256 118.700 -0.615 0.000 2.501 452 N HA 0.218 4.958 4.740 -0.001 0.000 0.245 452 N C -1.372 173.738 175.510 -0.666 0.000 0.974 452 N CA -0.593 52.168 53.050 -0.481 0.000 0.941 452 N CB 0.584 38.892 38.487 -0.298 0.000 1.122 452 N HN 0.565 nan 8.380 nan 0.000 0.507 461 Q N -0.811 118.802 119.800 -0.311 0.000 2.389 461 Q HA 0.682 5.021 4.340 -0.001 0.000 0.277 461 Q C -1.406 174.725 176.000 0.219 0.000 1.082 461 Q CA -0.684 55.114 55.803 -0.008 0.000 0.810 461 Q CB 3.325 32.056 28.738 -0.011 0.000 1.374 461 Q HN 0.633 nan 8.270 nan 0.000 0.422 462 I N 1.647 122.361 120.570 0.241 0.000 2.545 462 I HA 0.499 4.669 4.170 -0.001 0.000 0.292 462 I C -1.549 174.583 176.117 0.025 0.000 1.040 462 I CA -0.957 60.384 61.300 0.069 0.000 1.068 462 I CB 1.356 39.299 38.000 -0.095 0.000 1.251 462 I HN 0.609 nan 8.210 nan 0.000 0.424 463 I N 7.799 128.350 120.570 -0.031 0.000 2.328 463 I HA 0.261 4.431 4.170 -0.001 0.000 0.287 463 I C -1.211 174.910 176.117 0.007 0.000 1.012 463 I CA -0.507 60.828 61.300 0.057 0.000 1.195 463 I CB 0.756 38.807 38.000 0.085 0.000 1.350 463 I HN 0.446 nan 8.210 nan 0.000 0.464 464 Y N 5.000 125.417 120.300 0.194 0.000 2.313 464 Y HA 0.278 4.828 4.550 -0.001 0.000 0.332 464 Y C 0.608 176.636 175.900 0.214 0.000 1.071 464 Y CA -0.474 57.734 58.100 0.181 0.000 1.169 464 Y CB 0.735 39.299 38.460 0.173 0.000 1.192 464 Y HN 0.464 nan 8.280 nan 0.000 0.487 465 N N 3.276 122.186 118.700 0.350 0.000 2.425 465 N HA 0.058 4.798 4.740 -0.001 0.000 0.268 465 N C -1.549 174.153 175.510 0.319 0.000 0.991 465 N CA -0.380 52.850 53.050 0.299 0.000 0.931 465 N CB 0.981 39.578 38.487 0.184 0.000 1.130 465 N HN 0.725 nan 8.380 nan 0.000 0.493 466 W N 3.203 124.598 121.300 0.158 0.000 2.417 466 W HA 0.236 4.896 4.660 -0.001 0.000 0.315 466 W C -0.397 176.189 176.519 0.112 0.000 1.045 466 W CA -0.646 56.738 57.345 0.065 0.000 1.221 466 W CB 0.830 30.247 29.460 -0.072 0.000 1.309 466 W HN 0.326 nan 8.180 nan 0.000 0.453 467 Q N 5.184 124.673 119.800 -0.519 0.000 2.368 467 Q HA 0.431 4.771 4.340 -0.001 0.000 0.263 467 Q C 0.492 175.959 176.000 -0.888 0.000 1.009 467 Q CA -0.529 55.018 55.803 -0.428 0.000 0.818 467 Q CB 1.047 29.636 28.738 -0.248 0.000 1.239 467 Q HN 0.728 nan 8.270 nan 0.000 0.464 468 G N 1.843 110.232 108.800 -0.685 0.000 2.484 468 G HA2 0.200 4.159 3.960 -0.001 0.000 0.235 468 G HA3 0.200 4.159 3.960 -0.001 0.000 0.235 468 G C 0.800 175.536 174.900 -0.274 0.000 1.282 468 G CA 0.255 45.034 45.100 -0.534 0.000 0.857 468 G HN 0.843 nan 8.290 nan 0.000 0.571 469 A N 0.955 123.663 122.820 -0.187 0.000 2.070 469 A HA -0.020 4.299 4.320 -0.001 0.000 0.220 469 A C 1.997 179.558 177.584 -0.039 0.000 1.159 469 A CA 1.506 53.479 52.037 -0.106 0.000 0.656 469 A CB -0.046 18.913 19.000 -0.068 0.000 0.800 469 A HN 0.573 nan 8.150 nan 0.000 0.453 470 Q N -0.498 119.303 119.800 0.001 0.000 2.198 470 Q HA 0.262 4.601 4.340 -0.001 0.000 0.209 470 Q C 0.469 176.485 176.000 0.026 0.000 0.848 470 Q CA 0.065 55.880 55.803 0.019 0.000 0.974 470 Q CB 0.524 29.288 28.738 0.044 0.000 1.115 470 Q HN 0.379 nan 8.270 nan 0.000 0.494 471 S N 1.301 117.012 115.700 0.019 0.000 2.549 471 S HA 0.177 4.647 4.470 -0.001 0.000 0.283 471 S C 0.347 174.949 174.600 0.004 0.000 1.320 471 S CA -0.423 57.794 58.200 0.027 0.000 1.058 471 S CB 0.349 63.565 63.200 0.027 0.000 0.882 471 S HN 0.441 nan 8.310 nan 0.000 0.498 472 T N 3.286 117.845 114.554 0.007 0.000 2.868 472 T HA 0.225 4.575 4.350 -0.001 0.000 0.292 472 T C 1.127 175.825 174.700 -0.004 0.000 1.028 472 T CA -0.607 61.491 62.100 -0.002 0.000 1.059 472 T CB 0.637 69.504 68.868 -0.002 0.000 0.991 472 T HN 0.623 nan 8.240 nan 0.000 0.531 473 Q N 0.680 120.476 119.800 -0.007 0.000 2.224 473 Q HA -0.130 4.210 4.340 -0.001 0.000 0.203 473 Q C 2.041 178.040 176.000 -0.002 0.000 0.970 473 Q CA 1.698 57.498 55.803 -0.006 0.000 0.865 473 Q CB -0.300 28.434 28.738 -0.007 0.000 0.922 473 Q HN 0.957 nan 8.270 nan 0.000 0.445 474 D N -0.659 119.739 120.400 -0.002 0.000 2.183 474 D HA -0.174 4.465 4.640 -0.001 0.000 0.203 474 D C 1.070 177.371 176.300 0.001 0.000 0.969 474 D CA 0.801 54.800 54.000 -0.001 0.000 0.842 474 D CB -0.035 40.763 40.800 -0.003 0.000 0.957 474 D HN 0.296 nan 8.370 nan 0.000 0.484 475 E N 0.423 120.626 120.200 0.004 0.000 2.106 475 E HA -0.080 4.269 4.350 -0.001 0.000 0.192 475 E C 2.482 179.091 176.600 0.015 0.000 0.984 475 E CA 0.539 56.944 56.400 0.009 0.000 0.806 475 E CB 0.211 29.919 29.700 0.014 0.000 0.750 475 E HN 0.136 nan 8.360 nan 0.000 0.458 476 V N 1.406 121.327 119.914 0.011 0.000 2.343 476 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 476 V C 2.300 178.401 176.094 0.012 0.000 1.051 476 V CA 1.917 64.223 62.300 0.011 0.000 1.036 476 V CB -0.656 31.167 31.823 -0.000 0.000 0.654 476 V HN 0.321 nan 8.190 nan 0.000 0.451 477 A N -0.089 122.735 122.820 0.006 0.000 1.898 477 A HA -0.046 4.274 4.320 -0.001 0.000 0.216 477 A C 2.426 180.013 177.584 0.005 0.000 1.181 477 A CA 1.869 53.909 52.037 0.005 0.000 0.620 477 A CB -0.766 18.235 19.000 0.001 0.000 0.819 477 A HN 0.555 nan 8.150 nan 0.000 0.442 478 A N 0.287 123.110 122.820 0.004 0.000 1.933 478 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 478 A C 2.523 180.110 177.584 0.004 0.000 1.175 478 A CA 2.377 54.414 52.037 0.001 0.000 0.628 478 A CB -0.928 18.072 19.000 -0.000 0.000 0.814 478 A HN 1.011 nan 8.150 nan 0.000 0.444 479 S N 0.020 115.731 115.700 0.018 0.000 2.402 479 S HA 0.086 4.555 4.470 -0.001 0.000 0.229 479 S C 2.070 176.686 174.600 0.026 0.000 1.021 479 S CA 1.285 59.505 58.200 0.033 0.000 0.974 479 S CB -0.538 62.699 63.200 0.062 0.000 0.800 479 S HN 0.869 nan 8.310 nan 0.000 0.484 480 A N 1.805 124.636 122.820 0.019 0.000 1.898 480 A HA 0.131 4.450 4.320 -0.001 0.000 0.216 480 A C 2.201 179.787 177.584 0.003 0.000 1.181 480 A CA 1.371 53.417 52.037 0.015 0.000 0.620 480 A CB -0.788 18.219 19.000 0.012 0.000 0.819 480 A HN 0.597 nan 8.150 nan 0.000 0.442 481 I N -0.512 120.056 120.570 -0.003 0.000 2.179 481 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 481 I C 2.338 178.439 176.117 -0.027 0.000 1.088 481 I CA 1.127 62.419 61.300 -0.013 0.000 1.357 481 I CB -0.268 37.723 38.000 -0.014 0.000 1.051 481 I HN 0.270 nan 8.210 nan 0.000 0.409 482 L N -0.203 121.000 121.223 -0.033 0.000 2.141 482 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 482 L C 2.533 179.359 176.870 -0.072 0.000 1.094 482 L CA 1.349 56.149 54.840 -0.067 0.000 0.763 482 L CB -0.704 41.311 42.059 -0.073 0.000 0.908 482 L HN 0.247 nan 8.230 nan 0.000 0.437 483 T N -0.430 114.107 114.554 -0.028 0.000 2.812 483 T HA -0.087 4.263 4.350 -0.001 0.000 0.264 483 T C 2.030 176.720 174.700 -0.016 0.000 1.042 483 T CA 1.141 63.234 62.100 -0.011 0.000 1.140 483 T CB -0.163 68.722 68.868 0.029 0.000 0.870 483 T HN 0.416 nan 8.240 nan 0.000 0.445 484 A N 1.455 124.267 122.820 -0.014 0.000 1.902 484 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 484 A C 2.276 179.845 177.584 -0.025 0.000 1.181 484 A CA 1.560 53.589 52.037 -0.013 0.000 0.623 484 A CB -0.658 18.336 19.000 -0.009 0.000 0.818 484 A HN 0.530 nan 8.150 nan 0.000 0.443 485 Q N -1.264 118.512 119.800 -0.040 0.000 2.050 485 Q HA -0.166 4.173 4.340 -0.001 0.000 0.202 485 Q C 2.108 178.071 176.000 -0.062 0.000 0.980 485 Q CA 1.508 57.280 55.803 -0.051 0.000 0.840 485 Q CB -0.312 28.385 28.738 -0.068 0.000 0.898 485 Q HN 0.583 nan 8.270 nan 0.000 0.424 486 L N 1.125 122.298 121.223 -0.083 0.000 2.056 486 L HA -0.184 4.156 4.340 -0.001 0.000 0.207 486 L C 1.786 178.635 176.870 -0.035 0.000 1.078 486 L CA 2.161 56.947 54.840 -0.090 0.000 0.749 486 L CB -0.536 41.443 42.059 -0.135 0.000 0.901 486 L HN 0.169 nan 8.230 nan 0.000 0.433 487 D N -0.811 119.577 120.400 -0.020 0.000 2.123 487 D HA -0.276 4.363 4.640 -0.001 0.000 0.196 487 D C 2.125 178.421 176.300 -0.006 0.000 0.992 487 D CA 1.666 55.664 54.000 -0.003 0.000 0.833 487 D CB -0.035 40.765 40.800 0.001 0.000 0.954 487 D HN 0.538 nan 8.370 nan 0.000 0.455 488 E N -0.267 119.926 120.200 -0.013 0.000 2.107 488 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 488 E C 1.951 178.545 176.600 -0.011 0.000 0.982 488 E CA 0.659 57.052 56.400 -0.011 0.000 0.809 488 E CB -0.067 29.625 29.700 -0.013 0.000 0.756 488 E HN 0.419 nan 8.360 nan 0.000 0.459 489 E N 0.001 120.191 120.200 -0.016 0.000 2.118 489 E HA -0.206 4.143 4.350 -0.001 0.000 0.195 489 E C 1.528 178.126 176.600 -0.003 0.000 0.992 489 E CA 0.814 57.207 56.400 -0.013 0.000 0.804 489 E CB 0.137 29.823 29.700 -0.024 0.000 0.741 489 E HN 0.175 nan 8.360 nan 0.000 0.458 490 L N -0.538 120.685 121.223 -0.001 0.000 2.558 490 L HA 0.206 4.546 4.340 -0.001 0.000 0.225 490 L C 1.542 178.412 176.870 0.001 0.000 1.128 490 L CA 1.372 56.215 54.840 0.006 0.000 0.868 490 L CB 0.282 42.350 42.059 0.015 0.000 1.006 490 L HN 0.391 nan 8.230 nan 0.000 0.454 491 G N -1.660 107.139 108.800 -0.001 0.000 2.148 491 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.203 491 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.203 491 G C 1.042 175.941 174.900 -0.001 0.000 0.993 491 G CA 0.003 45.102 45.100 -0.002 0.000 0.661 491 G HN 0.739 nan 8.290 nan 0.000 0.518 492 G N -1.145 107.656 108.800 0.001 0.000 2.189 492 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.267 492 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.267 492 G C 1.609 176.513 174.900 0.006 0.000 0.975 492 G CA 2.093 47.195 45.100 0.003 0.000 0.644 492 G HN 2.165 nan 8.290 nan 0.000 0.537 493 T N -1.991 112.566 114.554 0.005 0.000 2.978 493 T HA 0.240 4.590 4.350 -0.001 0.000 0.262 493 T C -0.645 174.065 174.700 0.018 0.000 1.063 493 T CA 0.745 62.849 62.100 0.007 0.000 1.140 493 T CB -0.578 68.287 68.868 -0.005 0.000 0.886 493 T HN 0.396 nan 8.240 nan 0.000 0.470 494 P HA 0.326 nan 4.420 nan 0.000 0.269 494 P C -0.426 176.898 177.300 0.039 0.000 1.209 494 P CA -0.404 62.720 63.100 0.040 0.000 0.776 494 P CB 0.572 32.296 31.700 0.039 0.000 0.876 495 V N 3.448 123.396 119.914 0.055 0.000 2.614 495 V HA 0.059 4.179 4.120 -0.001 0.000 0.291 495 V C 0.537 176.613 176.094 -0.029 0.000 1.049 495 V CA 0.198 62.504 62.300 0.010 0.000 1.038 495 V CB 0.381 32.197 31.823 -0.011 0.000 0.980 495 V HN 0.503 nan 8.190 nan 0.000 0.481 496 Q N 2.288 122.071 119.800 -0.028 0.000 2.309 496 Q HA 0.617 4.956 4.340 -0.001 0.000 0.264 496 Q C -0.638 175.343 176.000 -0.031 0.000 1.008 496 Q CA -0.354 55.433 55.803 -0.026 0.000 0.853 496 Q CB 2.108 30.850 28.738 0.007 0.000 1.314 496 Q HN 0.688 nan 8.270 nan 0.000 0.448 497 S N 2.049 117.737 115.700 -0.020 0.000 2.775 497 S HA 0.381 4.851 4.470 -0.001 0.000 0.277 497 S C -1.323 173.372 174.600 0.159 0.000 1.156 497 S CA -0.692 57.541 58.200 0.056 0.000 1.081 497 S CB 0.690 63.916 63.200 0.043 0.000 1.054 497 S HN 0.584 nan 8.310 nan 0.000 0.482 498 R N 3.340 123.908 120.500 0.113 0.000 2.265 498 R HA 0.676 5.016 4.340 -0.001 0.000 0.314 498 R C -1.218 175.140 176.300 0.096 0.000 1.053 498 R CA -0.117 56.047 56.100 0.106 0.000 0.931 498 R CB 0.842 31.177 30.300 0.057 0.000 1.024 498 R HN 0.473 nan 8.270 nan 0.000 0.457 499 V N 5.845 125.813 119.914 0.089 0.000 2.709 499 V HA 0.386 4.505 4.120 -0.001 0.000 0.308 499 V C -0.496 175.511 176.094 -0.144 0.000 1.062 499 V CA -0.849 61.468 62.300 0.028 0.000 0.901 499 V CB 1.937 33.833 31.823 0.122 0.000 1.003 499 V HN 0.647 nan 8.190 nan 0.000 0.425 500 V N 1.785 121.582 119.914 -0.195 0.000 2.834 500 V HA 0.598 4.718 4.120 -0.001 0.000 0.313 500 V C 0.079 175.923 176.094 -0.417 0.000 1.060 500 V CA -0.811 61.276 62.300 -0.355 0.000 0.989 500 V CB 1.575 33.269 31.823 -0.214 0.000 1.041 500 V HN 0.977 nan 8.190 nan 0.000 0.459 501 Q N 1.415 120.841 119.800 -0.623 0.000 2.283 501 Q HA 0.341 4.680 4.340 -0.001 0.000 0.301 501 Q C 1.204 177.141 176.000 -0.104 0.000 1.063 501 Q CA 1.427 57.018 55.803 -0.353 0.000 0.952 501 Q CB 0.145 28.675 28.738 -0.345 0.000 1.166 501 Q HN 1.873 nan 8.270 nan 0.000 0.381 502 G N 3.816 112.625 108.800 0.015 0.000 2.234 502 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.235 502 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.235 502 G C 0.255 175.146 174.900 -0.016 0.000 0.997 502 G CA 0.221 45.320 45.100 -0.001 0.000 0.623 502 G HN 0.594 nan 8.290 nan 0.000 0.514 503 K N 1.264 121.649 120.400 -0.025 0.000 2.699 503 K HA 0.349 4.669 4.320 -0.001 0.000 0.210 503 K C 0.033 176.628 176.600 -0.009 0.000 1.076 503 K CA -0.135 56.136 56.287 -0.027 0.000 1.109 503 K CB 0.809 33.285 32.500 -0.041 0.000 0.862 503 K HN 0.497 nan 8.250 nan 0.000 0.470 504 E N 2.419 122.622 120.200 0.005 0.000 2.344 504 E HA 0.112 4.462 4.350 -0.001 0.000 0.270 504 E C -2.239 174.339 176.600 -0.037 0.000 1.021 504 E CA -1.634 54.757 56.400 -0.015 0.000 0.887 504 E CB 0.102 29.784 29.700 -0.029 0.000 0.997 504 E HN 0.041 nan 8.360 nan 0.000 0.429 505 P HA -0.018 nan 4.420 nan 0.000 0.271 505 P C 0.175 177.448 177.300 -0.045 0.000 1.233 505 P CA -0.149 62.944 63.100 -0.011 0.000 0.789 505 P CB 0.772 32.507 31.700 0.058 0.000 0.951 506 A N 1.066 123.871 122.820 -0.025 0.000 1.917 506 A HA -0.288 4.031 4.320 -0.001 0.000 0.219 506 A C 2.179 179.718 177.584 -0.075 0.000 1.182 506 A CA 2.339 54.348 52.037 -0.046 0.000 0.633 506 A CB -1.834 17.151 19.000 -0.026 0.000 0.819 506 A HN 0.778 nan 8.150 nan 0.000 0.448 507 H N -0.868 118.135 119.070 -0.112 0.000 2.353 507 H HA -0.084 4.471 4.556 -0.001 0.000 0.300 507 H C 1.771 176.938 175.328 -0.270 0.000 1.090 507 H CA 1.728 57.687 56.048 -0.149 0.000 1.327 507 H CB -0.224 29.492 29.762 -0.076 0.000 1.383 507 H HN 0.316 nan 8.280 nan 0.000 0.508 508 L N -0.254 120.756 121.223 -0.356 0.000 2.046 508 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 508 L C 1.824 178.380 176.870 -0.524 0.000 1.077 508 L CA 1.690 56.142 54.840 -0.645 0.000 0.747 508 L CB -0.608 40.964 42.059 -0.811 0.000 0.896 508 L HN 0.374 nan 8.230 nan 0.000 0.432 509 M N -0.733 118.681 119.600 -0.310 0.000 2.296 509 M HA -0.055 4.425 4.480 -0.001 0.000 0.265 509 M C 2.319 178.477 176.300 -0.236 0.000 1.064 509 M CA 1.460 56.657 55.300 -0.170 0.000 1.109 509 M CB -1.544 30.999 32.600 -0.094 0.000 1.396 509 M HN 0.624 nan 8.290 nan 0.000 0.430 510 S N -0.234 115.252 115.700 -0.356 0.000 2.561 510 S HA -0.007 4.462 4.470 -0.001 0.000 0.225 510 S C 1.653 175.960 174.600 -0.488 0.000 0.977 510 S CA 0.168 58.164 58.200 -0.339 0.000 0.926 510 S CB -0.354 62.674 63.200 -0.286 0.000 0.769 510 S HN 0.273 nan 8.310 nan 0.000 0.533 511 L N 0.640 121.362 121.223 -0.835 0.000 2.362 511 L HA 0.284 4.624 4.340 -0.001 0.000 0.219 511 L C 0.772 177.132 176.870 -0.849 0.000 1.134 511 L CA 1.111 55.369 54.840 -0.969 0.000 0.807 511 L CB -1.003 40.306 42.059 -1.251 0.000 0.927 511 L HN 0.445 nan 8.230 nan 0.000 0.447 512 F N -1.059 118.821 119.950 -0.118 0.000 2.750 512 F HA 0.418 4.944 4.527 -0.001 0.000 0.297 512 F C 1.639 177.404 175.800 -0.058 0.000 1.138 512 F CA -0.002 57.955 58.000 -0.072 0.000 1.346 512 F CB -0.380 38.568 39.000 -0.087 0.000 0.965 512 F HN 0.059 nan 8.300 nan 0.000 0.514 513 G N 0.684 109.486 108.800 0.002 0.000 2.249 513 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.273 513 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.273 513 G C 1.200 176.103 174.900 0.005 0.000 1.036 513 G CA 0.284 45.386 45.100 0.004 0.000 0.824 513 G HN 1.209 nan 8.290 nan 0.000 0.504 514 G N -1.753 107.047 108.800 0.000 0.000 2.213 514 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.236 514 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.236 514 G C 0.489 175.393 174.900 0.006 0.000 0.991 514 G CA 0.998 46.095 45.100 -0.004 0.000 0.629 514 G HN 1.047 nan 8.290 nan 0.000 0.517 515 K N 2.055 122.474 120.400 0.031 0.000 2.202 515 K HA 0.511 4.831 4.320 -0.001 0.000 0.264 515 K C -1.840 174.759 176.600 -0.001 0.000 1.010 515 K CA -1.196 55.093 56.287 0.003 0.000 0.940 515 K CB 0.778 33.276 32.500 -0.005 0.000 0.983 515 K HN 0.184 nan 8.250 nan 0.000 0.475 516 P HA 0.025 nan 4.420 nan 0.000 0.274 516 P C -0.800 176.405 177.300 -0.157 0.000 1.231 516 P CA -0.323 62.726 63.100 -0.084 0.000 0.790 516 P CB 0.657 32.293 31.700 -0.106 0.000 0.951 517 M N 2.836 122.342 119.600 -0.157 0.000 2.184 517 M HA 0.230 4.710 4.480 -0.001 0.000 0.351 517 M C -0.621 175.529 176.300 -0.251 0.000 1.395 517 M CA -0.068 55.069 55.300 -0.270 0.000 1.117 517 M CB -0.360 32.104 32.600 -0.227 0.000 1.708 517 M HN 0.224 nan 8.290 nan 0.000 0.468 518 I N 6.301 126.667 120.570 -0.339 0.000 2.354 518 I HA 0.331 4.501 4.170 -0.001 0.000 0.292 518 I C -0.555 175.304 176.117 -0.430 0.000 0.989 518 I CA -0.619 60.456 61.300 -0.374 0.000 1.188 518 I CB 1.393 39.082 38.000 -0.518 0.000 1.342 518 I HN 0.528 nan 8.210 nan 0.000 0.457 519 I N 7.335 127.764 120.570 -0.235 0.000 2.390 519 I HA 0.297 4.467 4.170 -0.001 0.000 0.283 519 I C -0.302 175.801 176.117 -0.023 0.000 1.016 519 I CA -0.609 60.617 61.300 -0.124 0.000 1.151 519 I CB 0.356 38.392 38.000 0.060 0.000 1.293 519 I HN 0.449 nan 8.210 nan 0.000 0.458 520 Y N 4.363 124.702 120.300 0.065 0.000 2.300 520 Y HA 0.266 4.816 4.550 -0.001 0.000 0.328 520 Y C 1.110 177.084 175.900 0.123 0.000 1.270 520 Y CA -0.667 57.471 58.100 0.063 0.000 1.352 520 Y CB 1.265 39.641 38.460 -0.140 0.000 1.286 520 Y HN 0.371 nan 8.280 nan 0.000 0.536 521 K N 1.260 121.813 120.400 0.255 0.000 2.319 521 K HA 0.353 4.673 4.320 -0.001 0.000 0.265 521 K C 0.553 177.345 176.600 0.319 0.000 1.000 521 K CA 0.566 56.973 56.287 0.201 0.000 0.943 521 K CB 0.401 32.946 32.500 0.076 0.000 0.950 521 K HN 0.943 nan 8.250 nan 0.000 0.485 522 G N 0.015 108.959 108.800 0.240 0.000 2.584 522 G HA2 0.079 4.039 3.960 -0.001 0.000 0.229 522 G HA3 0.079 4.039 3.960 -0.001 0.000 0.229 522 G C 0.113 175.151 174.900 0.230 0.000 1.320 522 G CA -0.445 44.769 45.100 0.191 0.000 0.891 522 G HN 1.105 nan 8.290 nan 0.000 0.573 523 G N -3.037 105.744 108.800 -0.032 0.000 2.398 523 G HA2 0.655 4.614 3.960 -0.001 0.000 0.251 523 G HA3 0.655 4.614 3.960 -0.001 0.000 0.251 523 G C -0.306 174.437 174.900 -0.262 0.000 1.277 523 G CA 1.006 45.967 45.100 -0.233 0.000 0.927 523 G HN 2.154 nan 8.290 nan 0.000 0.477 524 T N -0.785 113.670 114.554 -0.166 0.000 2.940 524 T HA 0.854 5.203 4.350 -0.001 0.000 0.288 524 T C -0.136 174.527 174.700 -0.061 0.000 1.045 524 T CA 0.816 62.844 62.100 -0.121 0.000 1.018 524 T CB 1.323 70.121 68.868 -0.117 0.000 1.151 524 T HN 2.183 nan 8.240 nan 0.000 0.529 525 S N 1.639 117.310 115.700 -0.048 0.000 2.587 525 S HA 0.456 4.925 4.470 -0.001 0.000 0.269 525 S C 0.636 175.221 174.600 -0.025 0.000 1.154 525 S CA -1.036 57.147 58.200 -0.029 0.000 0.824 525 S CB 1.397 64.584 63.200 -0.022 0.000 1.118 525 S HN 0.759 nan 8.310 nan 0.000 0.462 526 R N 0.854 121.344 120.500 -0.018 0.000 2.070 526 R HA -0.098 4.242 4.340 -0.001 0.000 0.232 526 R C 1.741 178.033 176.300 -0.014 0.000 1.138 526 R CA 2.217 58.309 56.100 -0.014 0.000 0.936 526 R CB -0.778 29.515 30.300 -0.010 0.000 0.839 526 R HN 0.789 nan 8.270 nan 0.000 0.429 527 E N -0.277 119.915 120.200 -0.014 0.000 2.045 527 E HA -0.210 4.139 4.350 -0.001 0.000 0.212 527 E C 1.935 178.525 176.600 -0.016 0.000 1.039 527 E CA 1.823 58.216 56.400 -0.013 0.000 0.860 527 E CB -0.514 29.178 29.700 -0.012 0.000 0.776 527 E HN 0.543 nan 8.360 nan 0.000 0.467 528 G N -1.249 107.539 108.800 -0.020 0.000 2.887 528 G HA2 0.378 4.338 3.960 -0.001 0.000 0.211 528 G HA3 0.378 4.338 3.960 -0.001 0.000 0.211 528 G C 0.789 175.672 174.900 -0.030 0.000 1.152 528 G CA 0.237 45.323 45.100 -0.023 0.000 0.769 528 G HN 0.589 nan 8.290 nan 0.000 0.541 529 G N 0.126 108.906 108.800 -0.033 0.000 2.601 529 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.252 529 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.252 529 G C -0.032 174.827 174.900 -0.068 0.000 1.294 529 G CA 0.173 45.248 45.100 -0.042 0.000 0.912 529 G HN 0.783 nan 8.290 nan 0.000 0.574 530 Q N 1.122 120.873 119.800 -0.081 0.000 2.286 530 Q HA 0.501 4.841 4.340 -0.001 0.000 0.267 530 Q C 1.151 177.087 176.000 -0.107 0.000 1.028 530 Q CA 0.830 56.553 55.803 -0.133 0.000 0.901 530 Q CB 0.118 28.785 28.738 -0.119 0.000 1.183 530 Q HN 1.183 nan 8.270 nan 0.000 0.392 531 T N 1.458 115.934 114.554 -0.129 0.000 2.926 531 T HA 0.590 4.940 4.350 -0.001 0.000 0.307 531 T C 0.161 174.834 174.700 -0.046 0.000 1.059 531 T CA -0.382 61.678 62.100 -0.068 0.000 1.122 531 T CB 0.978 69.821 68.868 -0.041 0.000 0.972 531 T HN 0.687 nan 8.240 nan 0.000 0.545 532 A N 3.822 126.633 122.820 -0.016 0.000 2.302 532 A HA 0.675 4.994 4.320 -0.001 0.000 0.285 532 A C -1.644 175.949 177.584 0.015 0.000 1.105 532 A CA -1.575 50.461 52.037 -0.002 0.000 0.816 532 A CB -0.537 18.461 19.000 -0.005 0.000 1.067 532 A HN 0.867 nan 8.150 nan 0.000 0.489 533 P HA 0.422 nan 4.420 nan 0.000 0.274 533 P C -0.150 177.158 177.300 0.014 0.000 1.231 533 P CA -0.093 63.016 63.100 0.015 0.000 0.790 533 P CB 0.824 32.516 31.700 -0.015 0.000 0.951 534 A N 1.900 124.730 122.820 0.016 0.000 2.425 534 A HA 0.243 4.562 4.320 -0.001 0.000 0.242 534 A C 1.600 179.194 177.584 0.017 0.000 1.077 534 A CA 0.273 52.317 52.037 0.011 0.000 0.781 534 A CB -0.256 18.744 19.000 0.001 0.000 1.020 534 A HN 0.609 nan 8.150 nan 0.000 0.494 535 S N 0.587 116.295 115.700 0.013 0.000 2.387 535 S HA -0.014 4.456 4.470 -0.001 0.000 0.226 535 S C 0.756 175.372 174.600 0.027 0.000 1.026 535 S CA 1.400 59.611 58.200 0.018 0.000 0.972 535 S CB -0.303 62.904 63.200 0.012 0.000 0.814 535 S HN 0.689 nan 8.310 nan 0.000 0.477 536 T N 2.870 117.436 114.554 0.020 0.000 2.779 536 T HA 0.587 4.936 4.350 -0.001 0.000 0.280 536 T C -0.553 174.158 174.700 0.019 0.000 0.987 536 T CA -0.646 61.469 62.100 0.024 0.000 0.966 536 T CB 1.261 70.131 68.868 0.003 0.000 0.933 536 T HN 0.278 nan 8.240 nan 0.000 0.442 537 R N 2.030 122.564 120.500 0.057 0.000 2.686 537 R HA 0.725 5.064 4.340 -0.001 0.000 0.286 537 R C -1.513 174.831 176.300 0.074 0.000 0.969 537 R CA -1.047 55.077 56.100 0.040 0.000 0.898 537 R CB 1.985 32.379 30.300 0.156 0.000 1.183 537 R HN 0.320 nan 8.270 nan 0.000 0.456 538 L N 2.424 123.615 121.223 -0.055 0.000 2.365 538 L HA 0.611 4.950 4.340 -0.001 0.000 0.273 538 L C -1.697 175.123 176.870 -0.084 0.000 1.000 538 L CA -0.469 54.407 54.840 0.060 0.000 0.819 538 L CB 1.516 43.594 42.059 0.032 0.000 1.284 538 L HN 0.493 nan 8.230 nan 0.000 0.418 539 F N 2.667 122.692 119.950 0.126 0.000 2.518 539 F HA 0.469 4.996 4.527 -0.001 0.000 0.323 539 F C -0.023 175.682 175.800 -0.160 0.000 1.129 539 F CA -0.452 57.562 58.000 0.022 0.000 0.920 539 F CB 1.857 40.859 39.000 0.003 0.000 1.160 539 F HN 0.442 nan 8.300 nan 0.000 0.440 540 Q N 2.939 122.617 119.800 -0.202 0.000 2.294 540 Q HA 0.552 4.892 4.340 -0.001 0.000 0.257 540 Q C -1.478 174.290 176.000 -0.388 0.000 0.955 540 Q CA -0.410 54.917 55.803 -0.793 0.000 0.936 540 Q CB 1.196 29.632 28.738 -0.504 0.000 1.188 540 Q HN 0.570 nan 8.270 nan 0.000 0.420 541 V N 5.778 125.441 119.914 -0.419 0.000 2.334 541 V HA 0.495 4.614 4.120 -0.001 0.000 0.281 541 V C -0.306 175.704 176.094 -0.140 0.000 1.016 541 V CA -0.598 61.592 62.300 -0.183 0.000 0.832 541 V CB 1.213 32.970 31.823 -0.111 0.000 0.999 541 V HN 0.732 nan 8.190 nan 0.000 0.439 542 R N 3.649 124.093 120.500 -0.093 0.000 2.575 542 R HA 0.825 5.164 4.340 -0.001 0.000 0.293 542 R C -0.824 175.455 176.300 -0.035 0.000 0.983 542 R CA -0.340 55.728 56.100 -0.052 0.000 0.887 542 R CB 1.976 32.250 30.300 -0.042 0.000 1.184 542 R HN 0.768 nan 8.270 nan 0.000 0.445 543 A N 3.205 126.013 122.820 -0.019 0.000 2.340 543 A HA 0.425 4.744 4.320 -0.001 0.000 0.331 543 A C -0.738 176.841 177.584 -0.009 0.000 1.140 543 A CA -0.964 51.062 52.037 -0.019 0.000 0.801 543 A CB 1.131 20.119 19.000 -0.020 0.000 1.234 543 A HN 0.930 nan 8.150 nan 0.000 0.469 544 N N 0.428 119.116 118.700 -0.019 0.000 2.418 544 N HA 0.188 4.927 4.740 -0.001 0.000 0.283 544 N C 0.722 176.217 175.510 -0.026 0.000 1.267 544 N CA 0.164 53.201 53.050 -0.022 0.000 0.975 544 N CB 0.011 38.478 38.487 -0.034 0.000 1.167 544 N HN 0.258 nan 8.380 nan 0.000 0.581 545 S N -1.302 114.376 115.700 -0.037 0.000 2.423 545 S HA -0.026 4.443 4.470 -0.001 0.000 0.231 545 S C 1.578 176.152 174.600 -0.043 0.000 1.014 545 S CA 0.971 59.144 58.200 -0.044 0.000 0.965 545 S CB -0.656 62.506 63.200 -0.063 0.000 0.785 545 S HN 0.748 nan 8.310 nan 0.000 0.495 546 A N 0.107 122.902 122.820 -0.042 0.000 2.208 546 A HA 0.470 4.790 4.320 -0.001 0.000 0.209 546 A C 1.695 179.257 177.584 -0.036 0.000 1.161 546 A CA 0.958 52.971 52.037 -0.040 0.000 0.782 546 A CB -0.620 18.356 19.000 -0.040 0.000 0.816 546 A HN 0.816 nan 8.150 nan 0.000 0.477 547 G N -2.081 106.700 108.800 -0.033 0.000 2.176 547 G HA2 0.089 4.049 3.960 -0.001 0.000 0.232 547 G HA3 0.089 4.049 3.960 -0.001 0.000 0.232 547 G C 0.439 175.319 174.900 -0.032 0.000 0.986 547 G CA 0.167 45.249 45.100 -0.030 0.000 0.643 547 G HN 1.592 nan 8.290 nan 0.000 0.522 548 A N 0.521 123.320 122.820 -0.035 0.000 2.492 548 A HA 0.633 4.953 4.320 -0.001 0.000 0.254 548 A C 0.582 178.145 177.584 -0.034 0.000 1.091 548 A CA 1.386 53.401 52.037 -0.037 0.000 0.768 548 A CB 0.319 19.294 19.000 -0.043 0.000 1.028 548 A HN 0.789 nan 8.150 nan 0.000 0.498 549 T N 3.173 117.706 114.554 -0.035 0.000 2.841 549 T HA 0.602 4.952 4.350 -0.001 0.000 0.283 549 T C -0.249 174.419 174.700 -0.053 0.000 1.000 549 T CA -0.453 61.621 62.100 -0.042 0.000 0.977 549 T CB 1.156 69.997 68.868 -0.045 0.000 0.979 549 T HN 0.690 nan 8.240 nan 0.000 0.446 550 R N 1.175 121.642 120.500 -0.056 0.000 2.561 550 R HA 0.733 5.072 4.340 -0.001 0.000 0.297 550 R C -0.963 175.299 176.300 -0.063 0.000 0.969 550 R CA -0.827 55.236 56.100 -0.063 0.000 0.879 550 R CB 1.972 32.247 30.300 -0.041 0.000 1.178 550 R HN 0.679 nan 8.270 nan 0.000 0.445 551 A N 3.036 125.816 122.820 -0.068 0.000 2.277 551 A HA 0.488 4.808 4.320 -0.001 0.000 0.318 551 A C -0.579 177.066 177.584 0.102 0.000 1.339 551 A CA -0.600 51.427 52.037 -0.017 0.000 0.875 551 A CB 0.819 19.766 19.000 -0.088 0.000 1.158 551 A HN 0.427 nan 8.150 nan 0.000 0.514 552 V N 2.940 122.916 119.914 0.104 0.000 2.370 552 V HA 0.247 4.366 4.120 -0.001 0.000 0.283 552 V C 0.436 176.549 176.094 0.033 0.000 1.023 552 V CA -0.610 61.740 62.300 0.084 0.000 0.857 552 V CB 1.414 33.250 31.823 0.022 0.000 0.985 552 V HN 0.988 nan 8.190 nan 0.000 0.443 553 E N 3.725 123.858 120.200 -0.111 0.000 2.376 553 E HA 0.399 4.749 4.350 -0.001 0.000 0.266 553 E C -0.387 176.063 176.600 -0.249 0.000 1.009 553 E CA -0.229 55.827 56.400 -0.573 0.000 0.902 553 E CB 1.128 30.419 29.700 -0.681 0.000 0.972 553 E HN 0.649 nan 8.360 nan 0.000 0.439 554 V N 1.499 121.276 119.914 -0.228 0.000 3.145 554 V HA 0.499 4.618 4.120 -0.001 0.000 0.311 554 V C -0.242 175.801 176.094 -0.084 0.000 1.238 554 V CA -1.224 61.028 62.300 -0.079 0.000 1.066 554 V CB 1.081 32.923 31.823 0.031 0.000 1.144 554 V HN 0.595 nan 8.190 nan 0.000 0.465 555 L N 2.335 123.538 121.223 -0.035 0.000 2.380 555 L HA 0.397 4.737 4.340 -0.001 0.000 0.273 555 L C -1.993 174.849 176.870 -0.046 0.000 1.138 555 L CA -1.335 53.482 54.840 -0.039 0.000 0.832 555 L CB 1.316 43.364 42.059 -0.018 0.000 1.124 555 L HN 0.568 nan 8.230 nan 0.000 0.454 556 P HA 0.199 nan 4.420 nan 0.000 0.225 556 P C -1.088 176.151 177.300 -0.101 0.000 1.813 556 P CA -0.199 62.850 63.100 -0.085 0.000 1.013 556 P CB 0.072 31.728 31.700 -0.074 0.000 1.961 557 K N 0.287 120.627 120.400 -0.099 0.000 2.395 557 K HA 0.631 4.950 4.320 -0.001 0.000 0.247 557 K C 1.148 177.675 176.600 -0.121 0.000 0.973 557 K CA -0.825 55.410 56.287 -0.088 0.000 0.828 557 K CB 1.625 34.099 32.500 -0.043 0.000 1.272 557 K HN -0.147 nan 8.250 nan 0.000 0.439 558 A N 1.078 123.855 122.820 -0.072 0.000 1.972 558 A HA -0.096 4.224 4.320 -0.001 0.000 0.219 558 A C 1.892 179.457 177.584 -0.032 0.000 1.169 558 A CA 2.088 54.112 52.037 -0.023 0.000 0.635 558 A CB -1.104 17.968 19.000 0.119 0.000 0.810 558 A HN 0.902 nan 8.150 nan 0.000 0.446 559 G N -0.894 107.907 108.800 0.002 0.000 2.498 559 G HA2 0.087 4.046 3.960 -0.001 0.000 0.219 559 G HA3 0.087 4.046 3.960 -0.001 0.000 0.219 559 G C 1.404 176.316 174.900 0.021 0.000 1.119 559 G CA 1.060 46.186 45.100 0.043 0.000 0.766 559 G HN 0.786 nan 8.290 nan 0.000 0.552 560 A N -0.212 122.578 122.820 -0.051 0.000 2.169 560 A HA 0.456 4.775 4.320 -0.001 0.000 0.212 560 A C 1.217 178.694 177.584 -0.178 0.000 1.153 560 A CA -0.168 51.851 52.037 -0.029 0.000 0.756 560 A CB -0.066 18.938 19.000 0.007 0.000 0.813 560 A HN 0.322 nan 8.150 nan 0.000 0.471 561 L N 0.420 121.335 121.223 -0.513 0.000 2.473 561 L HA 0.171 4.510 4.340 -0.001 0.000 0.268 561 L C 0.221 176.823 176.870 -0.446 0.000 1.215 561 L CA -0.232 53.912 54.840 -1.160 0.000 0.823 561 L CB 0.239 41.275 42.059 -1.705 0.000 1.099 561 L HN 0.326 nan 8.230 nan 0.000 0.483 562 N N -0.535 117.993 118.700 -0.287 0.000 2.503 562 N HA 0.125 4.864 4.740 -0.001 0.000 0.287 562 N C -0.080 175.726 175.510 0.493 0.000 1.096 562 N CA -0.275 52.941 53.050 0.276 0.000 0.936 562 N CB 1.939 40.665 38.487 0.398 0.000 1.570 562 N HN 0.458 nan 8.380 nan 0.000 0.504 563 S N 1.779 117.746 115.700 0.445 0.000 2.469 563 S HA -0.079 4.391 4.470 -0.001 0.000 0.238 563 S C 1.404 176.111 174.600 0.177 0.000 0.998 563 S CA 0.470 58.890 58.200 0.368 0.000 0.957 563 S CB -0.108 63.252 63.200 0.266 0.000 0.764 563 S HN 0.659 nan 8.310 nan 0.000 0.514 564 N N 0.762 119.525 118.700 0.105 0.000 2.463 564 N HA -0.031 4.708 4.740 -0.001 0.000 0.181 564 N C -0.647 174.912 175.510 0.081 0.000 1.078 564 N CA 0.642 53.701 53.050 0.015 0.000 0.902 564 N CB 0.275 38.646 38.487 -0.193 0.000 0.970 564 N HN 0.307 nan 8.380 nan 0.000 0.451 565 D N -0.607 119.917 120.400 0.208 0.000 2.533 565 D HA 0.429 5.068 4.640 -0.001 0.000 0.247 565 D C -0.833 175.646 176.300 0.300 0.000 1.056 565 D CA -0.499 53.606 54.000 0.176 0.000 1.054 565 D CB 1.794 42.632 40.800 0.064 0.000 1.400 565 D HN 0.061 nan 8.370 nan 0.000 0.533 566 A N 0.202 123.116 122.820 0.156 0.000 2.295 566 A HA 0.726 5.045 4.320 -0.001 0.000 0.318 566 A C -1.117 176.599 177.584 0.219 0.000 1.134 566 A CA -0.341 51.848 52.037 0.254 0.000 0.827 566 A CB 0.364 19.423 19.000 0.099 0.000 1.136 566 A HN 0.415 nan 8.150 nan 0.000 0.493 567 F N 0.285 120.433 119.950 0.329 0.000 2.565 567 F HA 0.524 5.051 4.527 -0.001 0.000 0.313 567 F C -0.205 175.752 175.800 0.260 0.000 1.091 567 F CA -0.659 57.502 58.000 0.269 0.000 0.915 567 F CB 2.609 41.736 39.000 0.213 0.000 1.208 567 F HN 0.306 nan 8.300 nan 0.000 0.453 568 V N 4.144 124.289 119.914 0.385 0.000 2.417 568 V HA 0.457 4.576 4.120 -0.001 0.000 0.291 568 V C -1.085 175.235 176.094 0.378 0.000 1.024 568 V CA -0.671 61.819 62.300 0.316 0.000 0.861 568 V CB 1.733 33.648 31.823 0.153 0.000 0.985 568 V HN 0.482 nan 8.190 nan 0.000 0.436 569 L N 5.675 127.106 121.223 0.347 0.000 2.325 569 L HA 0.748 5.088 4.340 -0.001 0.000 0.281 569 L C -0.587 176.445 176.870 0.271 0.000 1.004 569 L CA -0.508 54.497 54.840 0.275 0.000 0.823 569 L CB 1.439 43.607 42.059 0.181 0.000 1.236 569 L HN 0.640 nan 8.230 nan 0.000 0.415 570 K N 3.018 123.547 120.400 0.215 0.000 2.376 570 K HA 0.756 5.076 4.320 -0.001 0.000 0.257 570 K C -0.611 176.062 176.600 0.122 0.000 0.939 570 K CA -0.157 56.225 56.287 0.158 0.000 0.809 570 K CB 1.441 34.040 32.500 0.164 0.000 1.121 570 K HN 0.781 nan 8.250 nan 0.000 0.425 571 T N 0.665 115.277 114.554 0.098 0.000 2.927 571 T HA 0.516 4.866 4.350 -0.001 0.000 0.286 571 T C -1.873 172.853 174.700 0.044 0.000 1.040 571 T CA -2.030 60.113 62.100 0.071 0.000 1.010 571 T CB 1.309 70.230 68.868 0.088 0.000 1.177 571 T HN 0.338 nan 8.240 nan 0.000 0.546 572 P HA -0.044 nan 4.420 nan 0.000 0.218 572 P C 1.267 178.574 177.300 0.012 0.000 1.148 572 P CA 1.354 64.466 63.100 0.020 0.000 0.822 572 P CB 0.034 31.744 31.700 0.017 0.000 0.784 573 S N -3.529 112.180 115.700 0.015 0.000 2.578 573 S HA 0.592 5.061 4.470 -0.001 0.000 0.228 573 S C 0.625 175.213 174.600 -0.019 0.000 1.022 573 S CA 0.051 58.252 58.200 0.003 0.000 0.967 573 S CB 0.278 63.485 63.200 0.012 0.000 0.914 573 S HN 0.126 nan 8.310 nan 0.000 0.515 574 A N 0.477 123.284 122.820 -0.022 0.000 2.593 574 A HA 0.973 5.293 4.320 -0.001 0.000 0.290 574 A C -1.049 176.457 177.584 -0.130 0.000 1.126 574 A CA -0.485 51.485 52.037 -0.113 0.000 0.695 574 A CB 1.237 20.174 19.000 -0.105 0.000 1.290 574 A HN 1.282 nan 8.150 nan 0.000 0.414 575 A N -0.353 122.273 122.820 -0.324 0.000 2.574 575 A HA 0.781 5.100 4.320 -0.001 0.000 0.297 575 A C -1.922 175.427 177.584 -0.392 0.000 1.062 575 A CA -0.379 51.549 52.037 -0.181 0.000 0.686 575 A CB 0.920 19.880 19.000 -0.067 0.000 1.285 575 A HN 1.135 nan 8.150 nan 0.000 0.403 576 Y N -0.004 120.372 120.300 0.127 0.000 2.492 576 Y HA 0.621 5.170 4.550 -0.001 0.000 0.346 576 Y C -0.382 175.624 175.900 0.176 0.000 0.997 576 Y CA -0.622 57.577 58.100 0.165 0.000 1.025 576 Y CB 2.450 41.102 38.460 0.321 0.000 1.263 576 Y HN 0.664 nan 8.280 nan 0.000 0.454 577 L N 3.542 124.925 121.223 0.267 0.000 2.324 577 L HA 0.383 4.723 4.340 -0.001 0.000 0.274 577 L C -1.548 175.453 176.870 0.218 0.000 1.012 577 L CA -0.548 54.422 54.840 0.216 0.000 0.859 577 L CB 0.549 42.668 42.059 0.100 0.000 1.224 577 L HN 0.857 nan 8.230 nan 0.000 0.429 578 W N 6.318 127.663 121.300 0.076 0.000 2.335 578 W HA 0.514 5.173 4.660 -0.001 0.000 0.307 578 W C -1.166 175.362 176.519 0.015 0.000 1.117 578 W CA -0.487 56.818 57.345 -0.067 0.000 1.228 578 W CB 1.346 30.732 29.460 -0.124 0.000 1.240 578 W HN 0.128 nan 8.180 nan 0.000 0.468 579 V N 7.962 127.602 119.914 -0.456 0.000 2.328 579 V HA 0.434 4.554 4.120 -0.001 0.000 0.278 579 V C 0.950 176.547 176.094 -0.828 0.000 1.021 579 V CA -0.736 61.322 62.300 -0.405 0.000 0.838 579 V CB 0.481 32.154 31.823 -0.250 0.000 0.999 579 V HN 0.762 nan 8.190 nan 0.000 0.447 580 G N 3.147 111.537 108.800 -0.684 0.000 2.554 580 G HA2 0.216 4.175 3.960 -0.001 0.000 0.238 580 G HA3 0.216 4.175 3.960 -0.001 0.000 0.238 580 G C 1.050 175.777 174.900 -0.288 0.000 1.259 580 G CA 0.217 44.972 45.100 -0.575 0.000 0.843 580 G HN 0.690 nan 8.290 nan 0.000 0.582 581 T N 1.656 116.091 114.554 -0.197 0.000 2.803 581 T HA -0.113 4.237 4.350 -0.001 0.000 0.269 581 T C 2.286 176.960 174.700 -0.043 0.000 1.052 581 T CA 1.684 63.723 62.100 -0.100 0.000 1.136 581 T CB -0.100 68.743 68.868 -0.042 0.000 0.864 581 T HN 0.643 nan 8.240 nan 0.000 0.467 582 G N 0.493 109.287 108.800 -0.010 0.000 3.042 582 G HA2 0.466 4.426 3.960 -0.001 0.000 0.212 582 G HA3 0.466 4.426 3.960 -0.001 0.000 0.212 582 G C 0.426 175.338 174.900 0.020 0.000 1.166 582 G CA 0.122 45.236 45.100 0.023 0.000 0.767 582 G HN 0.651 nan 8.290 nan 0.000 0.546 583 A N 0.985 123.802 122.820 -0.006 0.000 2.477 583 A HA 0.550 4.869 4.320 -0.001 0.000 0.246 583 A C 1.026 178.607 177.584 -0.006 0.000 1.078 583 A CA 0.295 52.333 52.037 0.002 0.000 0.770 583 A CB 0.276 19.270 19.000 -0.009 0.000 1.011 583 A HN 0.725 nan 8.150 nan 0.000 0.494 584 S N 1.490 117.192 115.700 0.003 0.000 2.681 584 S HA 0.305 4.775 4.470 -0.001 0.000 0.270 584 S C 0.654 175.246 174.600 -0.014 0.000 1.209 584 S CA -0.337 57.861 58.200 -0.004 0.000 0.988 584 S CB 0.718 63.918 63.200 0.001 0.000 1.006 584 S HN 0.654 nan 8.310 nan 0.000 0.558 585 E N 0.743 120.933 120.200 -0.017 0.000 2.106 585 E HA -0.052 4.298 4.350 -0.001 0.000 0.192 585 E C 2.319 178.905 176.600 -0.022 0.000 0.984 585 E CA 1.371 57.758 56.400 -0.021 0.000 0.806 585 E CB -0.928 28.759 29.700 -0.021 0.000 0.750 585 E HN 0.787 nan 8.360 nan 0.000 0.458 586 A N 1.341 124.149 122.820 -0.021 0.000 1.972 586 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 586 A C 2.010 179.578 177.584 -0.027 0.000 1.169 586 A CA 1.579 53.601 52.037 -0.024 0.000 0.635 586 A CB -0.379 18.607 19.000 -0.024 0.000 0.810 586 A HN 0.207 nan 8.150 nan 0.000 0.446 587 E N -0.235 119.952 120.200 -0.022 0.000 2.072 587 E HA -0.134 4.216 4.350 -0.001 0.000 0.190 587 E C 2.018 178.606 176.600 -0.020 0.000 0.982 587 E CA 1.201 57.587 56.400 -0.024 0.000 0.803 587 E CB -0.104 29.587 29.700 -0.014 0.000 0.755 587 E HN 0.596 nan 8.360 nan 0.000 0.453 588 K N 0.189 120.578 120.400 -0.018 0.000 2.057 588 K HA -0.099 4.221 4.320 -0.001 0.000 0.207 588 K C 2.236 178.822 176.600 -0.023 0.000 1.049 588 K CA 1.633 57.909 56.287 -0.017 0.000 0.931 588 K CB -0.168 32.317 32.500 -0.025 0.000 0.714 588 K HN 0.016 nan 8.250 nan 0.000 0.440 589 T N 0.244 114.781 114.554 -0.028 0.000 2.821 589 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 589 T C 1.952 176.627 174.700 -0.042 0.000 1.046 589 T CA 1.429 63.510 62.100 -0.033 0.000 1.139 589 T CB -0.449 68.401 68.868 -0.031 0.000 0.871 589 T HN 0.500 nan 8.240 nan 0.000 0.454 590 G N 1.000 109.773 108.800 -0.045 0.000 2.408 590 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.217 590 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.217 590 G C 1.802 176.658 174.900 -0.074 0.000 1.150 590 G CA 0.840 45.903 45.100 -0.062 0.000 0.776 590 G HN 0.564 nan 8.290 nan 0.000 0.542 591 A N 0.356 123.144 122.820 -0.052 0.000 1.933 591 A HA -0.056 4.264 4.320 -0.001 0.000 0.218 591 A C 2.313 179.866 177.584 -0.052 0.000 1.175 591 A CA 1.810 53.820 52.037 -0.044 0.000 0.628 591 A CB -0.367 18.638 19.000 0.009 0.000 0.814 591 A HN 0.444 nan 8.150 nan 0.000 0.444 592 Q N -0.724 119.050 119.800 -0.043 0.000 2.119 592 Q HA -0.150 4.189 4.340 -0.001 0.000 0.201 592 Q C 1.886 177.849 176.000 -0.062 0.000 0.972 592 Q CA 1.279 57.056 55.803 -0.044 0.000 0.847 592 Q CB -0.112 28.604 28.738 -0.036 0.000 0.903 592 Q HN 0.622 nan 8.270 nan 0.000 0.433 593 E N 0.669 120.825 120.200 -0.073 0.000 2.106 593 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 593 E C 2.064 178.594 176.600 -0.117 0.000 0.984 593 E CA 0.579 56.928 56.400 -0.085 0.000 0.806 593 E CB -0.158 29.493 29.700 -0.082 0.000 0.750 593 E HN 0.214 nan 8.360 nan 0.000 0.458 594 L N 0.924 122.057 121.223 -0.150 0.000 2.046 594 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 594 L C 2.206 178.961 176.870 -0.191 0.000 1.077 594 L CA 1.423 56.127 54.840 -0.225 0.000 0.747 594 L CB -0.560 41.305 42.059 -0.322 0.000 0.896 594 L HN 0.038 nan 8.230 nan 0.000 0.432 595 L N -0.837 120.306 121.223 -0.132 0.000 2.131 595 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 595 L C 2.800 179.623 176.870 -0.078 0.000 1.092 595 L CA 1.009 55.794 54.840 -0.092 0.000 0.759 595 L CB -0.502 41.525 42.059 -0.055 0.000 0.903 595 L HN 0.239 nan 8.230 nan 0.000 0.435 596 R N -0.557 119.897 120.500 -0.076 0.000 2.081 596 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 596 R C 2.224 178.484 176.300 -0.068 0.000 1.131 596 R CA 1.451 57.513 56.100 -0.065 0.000 0.960 596 R CB -0.573 29.690 30.300 -0.061 0.000 0.856 596 R HN 0.223 nan 8.270 nan 0.000 0.436 597 V N 1.594 121.457 119.914 -0.085 0.000 2.407 597 V HA -0.209 3.911 4.120 -0.001 0.000 0.248 597 V C 2.194 178.253 176.094 -0.058 0.000 1.055 597 V CA 1.523 63.779 62.300 -0.074 0.000 1.049 597 V CB -0.352 31.416 31.823 -0.091 0.000 0.662 597 V HN 0.300 nan 8.190 nan 0.000 0.455 598 L N -0.961 120.218 121.223 -0.074 0.000 2.552 598 L HA 0.110 4.450 4.340 -0.001 0.000 0.227 598 L C 1.058 177.905 176.870 -0.039 0.000 1.146 598 L CA 0.131 54.939 54.840 -0.053 0.000 0.858 598 L CB -0.304 41.718 42.059 -0.062 0.000 0.969 598 L HN 0.283 nan 8.230 nan 0.000 0.451 599 R N -0.200 120.273 120.500 -0.044 0.000 3.267 599 R HA -0.151 4.188 4.340 -0.001 0.000 0.254 599 R C -0.476 175.804 176.300 -0.034 0.000 0.993 599 R CA 0.679 56.757 56.100 -0.037 0.000 0.670 599 R CB -1.790 28.491 30.300 -0.031 0.000 1.125 599 R HN 0.373 nan 8.270 nan 0.000 0.434 600 A N 0.642 123.439 122.820 -0.038 0.000 2.398 600 A HA 0.664 4.983 4.320 -0.001 0.000 0.301 600 A C -0.778 176.779 177.584 -0.044 0.000 1.041 600 A CA -0.744 51.270 52.037 -0.038 0.000 0.711 600 A CB 1.519 20.501 19.000 -0.030 0.000 1.240 600 A HN 0.160 nan 8.150 nan 0.000 0.420 601 Q N 2.663 122.433 119.800 -0.050 0.000 2.296 601 Q HA 0.505 4.845 4.340 -0.001 0.000 0.257 601 Q C -2.246 173.711 176.000 -0.072 0.000 0.942 601 Q CA -1.276 54.495 55.803 -0.053 0.000 0.939 601 Q CB 1.608 30.317 28.738 -0.049 0.000 1.198 601 Q HN 0.615 nan 8.270 nan 0.000 0.429 602 P HA 0.195 nan 4.420 nan 0.000 0.282 602 P C -0.980 176.268 177.300 -0.087 0.000 1.259 602 P CA -0.649 62.407 63.100 -0.075 0.000 0.826 602 P CB 1.030 32.719 31.700 -0.018 0.000 1.064 603 V N -0.672 119.164 119.914 -0.130 0.000 2.439 603 V HA 0.307 4.426 4.120 -0.001 0.000 0.282 603 V C 0.118 176.224 176.094 0.020 0.000 1.039 603 V CA -0.741 61.522 62.300 -0.061 0.000 0.913 603 V CB 0.796 32.574 31.823 -0.075 0.000 0.983 603 V HN 0.349 nan 8.190 nan 0.000 0.460 604 Q N 3.293 123.097 119.800 0.007 0.000 2.313 604 Q HA 0.469 4.809 4.340 -0.001 0.000 0.266 604 Q C -0.565 175.426 176.000 -0.015 0.000 0.989 604 Q CA -0.025 55.778 55.803 -0.001 0.000 0.890 604 Q CB 1.695 30.417 28.738 -0.026 0.000 1.200 604 Q HN 0.778 nan 8.270 nan 0.000 0.396 605 V N 1.549 121.431 119.914 -0.054 0.000 2.525 605 V HA 0.537 4.656 4.120 -0.001 0.000 0.299 605 V C -0.284 175.622 176.094 -0.313 0.000 1.034 605 V CA -1.044 61.158 62.300 -0.162 0.000 0.863 605 V CB 1.692 33.377 31.823 -0.231 0.000 0.999 605 V HN 0.831 nan 8.190 nan 0.000 0.423 606 A N 3.236 125.880 122.820 -0.294 0.000 2.331 606 A HA 0.548 4.867 4.320 -0.001 0.000 0.283 606 A C 0.256 177.553 177.584 -0.477 0.000 1.142 606 A CA -0.343 51.470 52.037 -0.373 0.000 0.812 606 A CB 0.376 19.247 19.000 -0.216 0.000 1.074 606 A HN 0.949 nan 8.150 nan 0.000 0.497 607 E N 1.146 120.926 120.200 -0.699 0.000 2.465 607 E HA 0.295 4.645 4.350 -0.001 0.000 0.260 607 E C 1.247 177.785 176.600 -0.102 0.000 0.980 607 E CA 1.170 57.276 56.400 -0.490 0.000 0.927 607 E CB 0.020 29.400 29.700 -0.533 0.000 0.934 607 E HN 1.401 nan 8.360 nan 0.000 0.459 608 G N 3.084 111.945 108.800 0.102 0.000 2.279 608 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.223 608 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.223 608 G C 0.439 175.402 174.900 0.105 0.000 1.015 608 G CA 0.317 45.499 45.100 0.136 0.000 0.621 608 G HN 0.995 nan 8.290 nan 0.000 0.506 609 S N 1.242 116.956 115.700 0.024 0.000 2.499 609 S HA 0.525 4.995 4.470 -0.001 0.000 0.238 609 S C 0.051 174.633 174.600 -0.030 0.000 1.205 609 S CA 0.207 58.415 58.200 0.015 0.000 1.203 609 S CB 0.526 63.719 63.200 -0.012 0.000 0.954 609 S HN 0.743 nan 8.310 nan 0.000 0.484 610 E N 1.621 121.803 120.200 -0.029 0.000 2.283 610 E HA 0.451 4.801 4.350 -0.001 0.000 0.278 610 E C -2.733 173.815 176.600 -0.087 0.000 1.027 610 E CA -2.185 54.082 56.400 -0.221 0.000 0.843 610 E CB -0.075 29.245 29.700 -0.633 0.000 1.062 610 E HN 0.210 nan 8.360 nan 0.000 0.401 611 P HA 0.122 nan 4.420 nan 0.000 0.274 611 P C 0.109 177.451 177.300 0.069 0.000 1.237 611 P CA -0.366 62.759 63.100 0.041 0.000 0.793 611 P CB 0.632 32.388 31.700 0.093 0.000 0.977 612 D N 1.055 121.541 120.400 0.143 0.000 2.182 612 D HA -0.110 4.529 4.640 -0.001 0.000 0.201 612 D C 2.147 178.534 176.300 0.144 0.000 0.986 612 D CA 1.803 55.922 54.000 0.198 0.000 0.847 612 D CB -0.825 40.071 40.800 0.161 0.000 0.942 612 D HN 0.600 nan 8.370 nan 0.000 0.467 613 G N 0.101 108.971 108.800 0.116 0.000 2.442 613 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.219 613 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.219 613 G C 1.496 176.360 174.900 -0.060 0.000 1.141 613 G CA 0.374 45.543 45.100 0.114 0.000 0.763 613 G HN 0.286 nan 8.290 nan 0.000 0.554 614 F N 0.139 119.797 119.950 -0.488 0.000 2.075 614 F HA -0.061 4.466 4.527 -0.001 0.000 0.297 614 F C 2.450 177.921 175.800 -0.549 0.000 1.113 614 F CA 1.653 59.086 58.000 -0.945 0.000 1.218 614 F CB -0.196 38.160 39.000 -1.072 0.000 0.984 614 F HN 0.238 nan 8.300 nan 0.000 0.472 615 W N 0.825 122.072 121.300 -0.090 0.000 2.388 615 W HA -0.109 4.551 4.660 -0.001 0.000 0.294 615 W C 2.400 178.814 176.519 -0.176 0.000 1.212 615 W CA 1.032 58.290 57.345 -0.145 0.000 1.271 615 W CB -0.459 29.002 29.460 0.002 0.000 1.126 615 W HN 0.037 nan 8.180 nan 0.000 0.535 616 E N 0.338 120.603 120.200 0.109 0.000 2.077 616 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 616 E C 2.321 178.905 176.600 -0.026 0.000 0.989 616 E CA 1.345 57.774 56.400 0.048 0.000 0.800 616 E CB -0.440 29.295 29.700 0.059 0.000 0.746 616 E HN 0.241 nan 8.360 nan 0.000 0.452 617 A N 0.732 123.490 122.820 -0.103 0.000 2.019 617 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 617 A C 1.980 179.463 177.584 -0.168 0.000 1.164 617 A CA 0.910 52.876 52.037 -0.119 0.000 0.644 617 A CB -0.329 18.595 19.000 -0.126 0.000 0.805 617 A HN 0.151 nan 8.150 nan 0.000 0.449 618 L N -1.437 119.644 121.223 -0.237 0.000 2.591 618 L HA 0.223 4.563 4.340 -0.001 0.000 0.228 618 L C 1.556 178.374 176.870 -0.086 0.000 1.133 618 L CA 0.508 55.227 54.840 -0.203 0.000 0.880 618 L CB -0.065 41.817 42.059 -0.295 0.000 1.033 618 L HN 0.549 nan 8.230 nan 0.000 0.450 619 G N -0.066 108.705 108.800 -0.048 0.000 2.132 619 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.234 619 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.234 619 G C 0.470 175.365 174.900 -0.009 0.000 0.989 619 G CA -0.099 44.987 45.100 -0.023 0.000 0.676 619 G HN 0.830 nan 8.290 nan 0.000 0.522 620 G N -1.316 107.494 108.800 0.017 0.000 2.528 620 G HA2 0.388 4.348 3.960 -0.001 0.000 0.681 620 G HA3 0.388 4.348 3.960 -0.001 0.000 0.681 620 G C -0.423 174.459 174.900 -0.031 0.000 1.340 620 G CA 0.181 45.283 45.100 0.003 0.000 0.855 620 G HN 0.916 nan 8.290 nan 0.000 0.649 621 K N 0.296 120.570 120.400 -0.210 0.000 2.382 621 K HA 0.648 4.968 4.320 -0.001 0.000 0.275 621 K C 0.461 176.823 176.600 -0.396 0.000 1.009 621 K CA 0.527 56.410 56.287 -0.673 0.000 0.970 621 K CB 0.658 32.435 32.500 -1.205 0.000 0.934 621 K HN 1.749 nan 8.250 nan 0.000 0.479 622 A N 2.193 124.799 122.820 -0.356 0.000 2.599 622 A HA 0.634 4.954 4.320 -0.001 0.000 0.290 622 A C -1.461 176.071 177.584 -0.087 0.000 1.101 622 A CA -0.579 51.357 52.037 -0.168 0.000 0.674 622 A CB 0.837 19.790 19.000 -0.077 0.000 1.277 622 A HN 0.793 nan 8.150 nan 0.000 0.419 623 A N -0.291 122.481 122.820 -0.080 0.000 2.445 623 A HA 0.648 4.967 4.320 -0.001 0.000 0.242 623 A C -0.152 177.429 177.584 -0.004 0.000 1.075 623 A CA 0.728 52.696 52.037 -0.115 0.000 0.777 623 A CB -0.315 18.614 19.000 -0.117 0.000 1.013 623 A HN 1.937 nan 8.150 nan 0.000 0.493 624 Y N -0.840 119.442 120.300 -0.029 0.000 2.974 624 Y HA 0.745 5.295 4.550 -0.001 0.000 0.310 624 Y C -0.228 175.658 175.900 -0.024 0.000 1.526 624 Y CA -1.644 56.433 58.100 -0.038 0.000 1.087 624 Y CB 0.601 39.021 38.460 -0.066 0.000 1.404 624 Y HN 0.477 nan 8.280 nan 0.000 0.491 625 R N 1.022 121.664 120.500 0.238 0.000 2.248 625 R HA 0.516 4.855 4.340 -0.001 0.000 0.337 625 R C -0.697 175.671 176.300 0.114 0.000 1.085 625 R CA 0.217 56.370 56.100 0.090 0.000 0.934 625 R CB 0.434 30.761 30.300 0.045 0.000 1.034 625 R HN 0.768 nan 8.270 nan 0.000 0.465 626 T N 0.769 115.322 114.554 -0.001 0.000 2.821 626 T HA 0.669 5.018 4.350 -0.001 0.000 0.306 626 T C -1.553 173.152 174.700 0.007 0.000 1.313 626 T CA -0.478 61.628 62.100 0.010 0.000 1.012 626 T CB 1.281 70.119 68.868 -0.049 0.000 1.298 626 T HN 0.596 nan 8.240 nan 0.000 0.502 627 S N 2.104 117.829 115.700 0.042 0.000 2.611 627 S HA 0.493 4.962 4.470 -0.001 0.000 0.270 627 S C -2.766 171.895 174.600 0.101 0.000 1.131 627 S CA -0.875 57.377 58.200 0.086 0.000 0.826 627 S CB 0.880 64.171 63.200 0.152 0.000 1.095 627 S HN 0.440 nan 8.310 nan 0.000 0.461 628 P HA -0.076 nan 4.420 nan 0.000 0.216 628 P C 1.580 178.972 177.300 0.153 0.000 1.150 628 P CA 1.276 64.443 63.100 0.112 0.000 0.843 628 P CB 0.015 31.776 31.700 0.101 0.000 0.787 629 R N -0.137 120.492 120.500 0.216 0.000 2.092 629 R HA -0.017 4.323 4.340 -0.001 0.000 0.231 629 R C 2.132 178.653 176.300 0.368 0.000 1.119 629 R CA 1.326 57.617 56.100 0.317 0.000 0.970 629 R CB -1.485 29.068 30.300 0.423 0.000 0.864 629 R HN 0.134 nan 8.270 nan 0.000 0.440 630 L N 0.072 121.423 121.223 0.214 0.000 2.156 630 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 630 L C 2.063 178.952 176.870 0.032 0.000 1.095 630 L CA 1.320 56.137 54.840 -0.039 0.000 0.770 630 L CB -0.201 41.713 42.059 -0.242 0.000 0.914 630 L HN 0.129 nan 8.230 nan 0.000 0.439 631 K N -0.742 119.706 120.400 0.081 0.000 2.418 631 K HA -0.049 4.271 4.320 -0.001 0.000 0.195 631 K C 0.258 176.903 176.600 0.076 0.000 1.035 631 K CA 0.025 56.356 56.287 0.073 0.000 1.003 631 K CB -0.005 32.537 32.500 0.071 0.000 0.793 631 K HN 0.100 nan 8.250 nan 0.000 0.494 632 D N 1.773 122.239 120.400 0.111 0.000 2.371 632 D HA -0.024 4.615 4.640 -0.001 0.000 0.256 632 D C 0.463 176.817 176.300 0.090 0.000 1.193 632 D CA 0.470 54.532 54.000 0.104 0.000 0.881 632 D CB 0.979 41.861 40.800 0.136 0.000 1.143 632 D HN -0.125 nan 8.370 nan 0.000 0.473 633 K N 3.214 123.648 120.400 0.057 0.000 2.393 633 K HA -0.012 4.308 4.320 -0.001 0.000 0.193 633 K C 0.737 177.358 176.600 0.036 0.000 1.026 633 K CA -0.241 56.070 56.287 0.039 0.000 1.064 633 K CB 0.293 32.802 32.500 0.015 0.000 0.833 633 K HN 0.285 nan 8.250 nan 0.000 0.521 634 K N 1.612 122.038 120.400 0.043 0.000 2.485 634 K HA -0.052 4.267 4.320 -0.001 0.000 0.277 634 K C -0.329 176.288 176.600 0.028 0.000 0.990 634 K CA 0.204 56.511 56.287 0.033 0.000 0.994 634 K CB 0.400 32.925 32.500 0.042 0.000 0.906 634 K HN 0.037 nan 8.250 nan 0.000 0.488 635 M N 3.890 123.494 119.600 0.007 0.000 2.427 635 M HA -0.091 4.388 4.480 -0.001 0.000 0.345 635 M C -0.026 176.258 176.300 -0.028 0.000 1.653 635 M CA 0.466 55.759 55.300 -0.012 0.000 1.138 635 M CB -0.059 32.525 32.600 -0.027 0.000 1.995 635 M HN 0.432 nan 8.290 nan 0.000 0.459 636 D N 2.873 123.256 120.400 -0.029 0.000 2.347 636 D HA 0.370 5.009 4.640 -0.001 0.000 0.235 636 D C 0.680 176.889 176.300 -0.153 0.000 1.149 636 D CA -0.160 53.806 54.000 -0.055 0.000 0.850 636 D CB 1.208 42.005 40.800 -0.005 0.000 1.061 636 D HN 0.631 nan 8.370 nan 0.000 0.487 637 A N 3.650 126.315 122.820 -0.259 0.000 2.167 637 A HA -0.020 4.300 4.320 -0.001 0.000 0.214 637 A C 0.293 177.423 177.584 -0.756 0.000 1.151 637 A CA 0.660 52.410 52.037 -0.478 0.000 0.735 637 A CB -0.278 18.376 19.000 -0.578 0.000 0.802 637 A HN 0.747 nan 8.150 nan 0.000 0.467 638 H N -0.356 118.482 119.070 -0.387 0.000 2.380 638 H HA 0.302 4.858 4.556 -0.001 0.000 0.231 638 H C -2.871 172.295 175.328 -0.270 0.000 1.415 638 H CA -1.959 53.801 56.048 -0.480 0.000 1.433 638 H CB 0.402 29.542 29.762 -1.036 0.000 1.544 638 H HN 0.175 nan 8.280 nan 0.000 0.503 639 P HA 0.021 nan 4.420 nan 0.000 0.266 639 P C -2.435 174.739 177.300 -0.209 0.000 1.195 639 P CA -1.220 61.781 63.100 -0.165 0.000 0.768 639 P CB 0.309 31.931 31.700 -0.131 0.000 0.838 640 P HA 0.109 nan 4.420 nan 0.000 0.264 640 P C -0.180 176.947 177.300 -0.287 0.000 1.183 640 P CA 0.559 63.417 63.100 -0.403 0.000 0.763 640 P CB 0.490 31.705 31.700 -0.808 0.000 0.807 641 R N 1.870 122.238 120.500 -0.220 0.000 2.711 641 R HA 0.678 5.018 4.340 -0.001 0.000 0.284 641 R C -0.971 175.091 176.300 -0.397 0.000 0.968 641 R CA -1.092 54.806 56.100 -0.336 0.000 0.924 641 R CB 1.486 31.587 30.300 -0.333 0.000 1.162 641 R HN 0.319 nan 8.270 nan 0.000 0.465 642 L N 2.778 123.670 121.223 -0.552 0.000 2.341 642 L HA 0.574 4.914 4.340 -0.001 0.000 0.278 642 L C -1.677 174.865 176.870 -0.548 0.000 1.005 642 L CA -0.226 54.403 54.840 -0.352 0.000 0.818 642 L CB 1.166 43.102 42.059 -0.204 0.000 1.259 642 L HN 0.459 nan 8.230 nan 0.000 0.418 643 F N 3.665 123.635 119.950 0.033 0.000 2.520 643 F HA 0.781 5.308 4.527 -0.001 0.000 0.322 643 F C 0.302 176.162 175.800 0.100 0.000 1.103 643 F CA -0.691 57.341 58.000 0.053 0.000 0.926 643 F CB 1.990 41.024 39.000 0.056 0.000 1.154 643 F HN 0.587 nan 8.300 nan 0.000 0.453 644 A N 1.944 124.906 122.820 0.236 0.000 2.274 644 A HA 0.682 5.002 4.320 -0.001 0.000 0.309 644 A C -1.103 176.546 177.584 0.109 0.000 1.226 644 A CA -0.460 51.679 52.037 0.170 0.000 0.853 644 A CB 0.185 19.250 19.000 0.108 0.000 1.146 644 A HN 0.873 nan 8.150 nan 0.000 0.518 645 C N 1.716 121.070 119.300 0.090 0.000 2.369 645 C HA 0.842 5.301 4.460 -0.001 0.000 0.322 645 C C 0.458 175.395 174.990 -0.088 0.000 1.258 645 C CA -0.501 58.442 59.018 -0.126 0.000 1.487 645 C CB 0.452 28.244 27.740 0.087 0.000 2.165 645 C HN 0.903 nan 8.230 nan 0.000 0.483 646 S N 1.399 116.938 115.700 -0.268 0.000 2.536 646 S HA 0.463 4.932 4.470 -0.001 0.000 0.271 646 S C -0.099 174.486 174.600 -0.024 0.000 1.134 646 S CA -0.640 57.536 58.200 -0.041 0.000 0.897 646 S CB 0.771 63.970 63.200 -0.003 0.000 1.094 646 S HN 0.922 nan 8.310 nan 0.000 0.473 647 N N 2.862 121.643 118.700 0.134 0.000 2.275 647 N HA 0.200 4.939 4.740 -0.001 0.000 0.236 647 N C 1.038 176.604 175.510 0.093 0.000 1.154 647 N CA -0.546 52.599 53.050 0.159 0.000 0.866 647 N CB 0.266 38.902 38.487 0.248 0.000 1.093 647 N HN 0.474 nan 8.380 nan 0.000 0.515 648 K N 1.602 122.041 120.400 0.065 0.000 2.152 648 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 648 K C 1.819 178.445 176.600 0.043 0.000 1.048 648 K CA 1.302 57.620 56.287 0.051 0.000 0.933 648 K CB -0.145 32.381 32.500 0.043 0.000 0.721 648 K HN 0.553 nan 8.250 nan 0.000 0.447 649 I N -3.545 117.049 120.570 0.040 0.000 3.444 649 I HA 0.178 4.348 4.170 -0.001 0.000 0.287 649 I C 0.837 176.978 176.117 0.040 0.000 1.302 649 I CA 0.787 62.108 61.300 0.035 0.000 1.368 649 I CB 0.162 38.178 38.000 0.028 0.000 1.048 649 I HN 0.252 nan 8.210 nan 0.000 0.487 650 G N 1.537 110.367 108.800 0.050 0.000 2.179 650 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.220 650 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.220 650 G C 0.189 175.128 174.900 0.065 0.000 0.990 650 G CA 0.123 45.254 45.100 0.052 0.000 0.646 650 G HN 0.684 nan 8.290 nan 0.000 0.517 651 R N -1.182 119.368 120.500 0.083 0.000 2.643 651 R HA 0.629 4.968 4.340 -0.001 0.000 0.269 651 R C -1.184 175.213 176.300 0.161 0.000 1.037 651 R CA -0.925 55.240 56.100 0.110 0.000 0.894 651 R CB 0.636 30.982 30.300 0.077 0.000 1.238 651 R HN 0.231 nan 8.270 nan 0.000 0.459 652 F N 3.952 123.918 119.950 0.026 0.000 2.504 652 F HA 0.407 4.933 4.527 -0.001 0.000 0.369 652 F C -0.799 175.025 175.800 0.039 0.000 1.082 652 F CA 0.392 58.413 58.000 0.035 0.000 1.216 652 F CB 0.809 39.825 39.000 0.027 0.000 1.108 652 F HN 0.134 nan 8.300 nan 0.000 0.554 653 V N 7.757 127.441 119.914 -0.383 0.000 2.638 653 V HA 0.437 4.556 4.120 -0.001 0.000 0.306 653 V C -0.228 175.626 176.094 -0.400 0.000 1.052 653 V CA -0.897 61.250 62.300 -0.256 0.000 0.885 653 V CB 1.931 33.688 31.823 -0.110 0.000 0.999 653 V HN 0.515 nan 8.190 nan 0.000 0.424 654 I N 3.655 124.098 120.570 -0.213 0.000 2.441 654 I HA 0.559 4.729 4.170 -0.001 0.000 0.295 654 I C -0.159 175.997 176.117 0.065 0.000 0.994 654 I CA -0.313 60.939 61.300 -0.080 0.000 1.144 654 I CB 1.746 39.757 38.000 0.018 0.000 1.314 654 I HN 0.606 nan 8.210 nan 0.000 0.445 655 E N 4.790 125.066 120.200 0.127 0.000 2.272 655 E HA 0.311 4.661 4.350 -0.001 0.000 0.269 655 E C -1.239 175.481 176.600 0.201 0.000 0.877 655 E CA -0.834 55.650 56.400 0.140 0.000 0.755 655 E CB 2.886 32.627 29.700 0.069 0.000 1.192 655 E HN 0.509 nan 8.360 nan 0.000 0.422 656 E N 2.007 122.303 120.200 0.159 0.000 2.283 656 E HA 0.216 4.566 4.350 -0.001 0.000 0.278 656 E C -0.824 175.711 176.600 -0.108 0.000 1.027 656 E CA -0.575 55.783 56.400 -0.069 0.000 0.843 656 E CB 1.169 30.785 29.700 -0.140 0.000 1.062 656 E HN 0.148 nan 8.360 nan 0.000 0.401 657 V N 7.543 127.348 119.914 -0.182 0.000 2.470 657 V HA 0.194 4.314 4.120 -0.001 0.000 0.276 657 V C -1.686 174.319 176.094 -0.150 0.000 1.040 657 V CA -1.091 61.134 62.300 -0.125 0.000 1.008 657 V CB 0.556 32.315 31.823 -0.107 0.000 0.990 657 V HN 0.739 nan 8.190 nan 0.000 0.477 658 P HA 0.566 nan 4.420 nan 0.000 0.279 658 P C 0.350 177.598 177.300 -0.086 0.000 1.276 658 P CA 0.532 63.578 63.100 -0.091 0.000 0.801 658 P CB 1.078 32.745 31.700 -0.055 0.000 1.127 659 G N 0.237 108.990 108.800 -0.079 0.000 2.598 659 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.244 659 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.244 659 G C -0.639 174.215 174.900 -0.077 0.000 1.302 659 G CA -0.487 44.575 45.100 -0.064 0.000 0.903 659 G HN 0.613 nan 8.290 nan 0.000 0.575 660 E N 0.173 120.337 120.200 -0.059 0.000 2.373 660 E HA 0.366 4.715 4.350 -0.001 0.000 0.267 660 E C 0.760 177.315 176.600 -0.075 0.000 1.032 660 E CA -0.251 56.112 56.400 -0.061 0.000 0.889 660 E CB 0.632 30.312 29.700 -0.032 0.000 0.984 660 E HN 0.487 nan 8.360 nan 0.000 0.425 661 L N 3.810 124.959 121.223 -0.123 0.000 2.313 661 L HA 0.257 4.596 4.340 -0.001 0.000 0.282 661 L C 0.423 177.309 176.870 0.026 0.000 1.092 661 L CA 0.058 54.790 54.840 -0.180 0.000 0.831 661 L CB 0.058 41.790 42.059 -0.544 0.000 1.159 661 L HN 0.233 nan 8.230 nan 0.000 0.442 662 M N 2.477 122.182 119.600 0.176 0.000 2.591 662 M HA 0.210 4.689 4.480 -0.001 0.000 0.306 662 M C 0.594 176.989 176.300 0.158 0.000 1.190 662 M CA -0.506 54.906 55.300 0.187 0.000 0.889 662 M CB 2.078 34.681 32.600 0.006 0.000 1.728 662 M HN 0.559 nan 8.290 nan 0.000 0.458 663 Q N 0.968 120.662 119.800 -0.177 0.000 2.181 663 Q HA -0.183 4.156 4.340 -0.001 0.000 0.205 663 Q C 1.385 177.009 176.000 -0.628 0.000 0.980 663 Q CA 1.713 57.082 55.803 -0.723 0.000 0.862 663 Q CB 0.325 28.210 28.738 -1.423 0.000 0.905 663 Q HN 0.591 nan 8.270 nan 0.000 0.429 664 E N 0.597 120.516 120.200 -0.467 0.000 2.265 664 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 664 E C 0.941 177.511 176.600 -0.050 0.000 0.996 664 E CA 0.923 57.201 56.400 -0.205 0.000 0.832 664 E CB 0.045 29.692 29.700 -0.087 0.000 0.756 664 E HN 0.459 nan 8.360 nan 0.000 0.491 665 D N -0.072 120.300 120.400 -0.047 0.000 2.348 665 D HA -0.056 4.583 4.640 -0.001 0.000 0.216 665 D C 0.455 176.754 176.300 -0.002 0.000 0.970 665 D CA 0.249 54.253 54.000 0.006 0.000 0.889 665 D CB 0.107 40.929 40.800 0.036 0.000 0.912 665 D HN 0.208 nan 8.370 nan 0.000 0.524 666 L N 1.524 122.695 121.223 -0.086 0.000 2.363 666 L HA 0.266 4.605 4.340 -0.001 0.000 0.286 666 L C 0.430 177.301 176.870 0.002 0.000 1.106 666 L CA -0.625 54.044 54.840 -0.284 0.000 0.859 666 L CB 0.653 42.199 42.059 -0.856 0.000 1.223 666 L HN -0.165 nan 8.230 nan 0.000 0.446 667 A N 2.057 124.961 122.820 0.140 0.000 2.395 667 A HA 0.297 4.617 4.320 -0.001 0.000 0.286 667 A C 1.406 179.207 177.584 0.362 0.000 1.193 667 A CA -0.200 51.977 52.037 0.233 0.000 0.852 667 A CB 0.176 19.285 19.000 0.182 0.000 1.118 667 A HN 0.848 nan 8.150 nan 0.000 0.524 668 T N -0.494 114.241 114.554 0.301 0.000 3.007 668 T HA -0.099 4.251 4.350 -0.001 0.000 0.270 668 T C 0.608 175.375 174.700 0.111 0.000 1.107 668 T CA 1.594 63.815 62.100 0.203 0.000 1.118 668 T CB -0.185 68.723 68.868 0.067 0.000 0.889 668 T HN 0.581 nan 8.240 nan 0.000 0.506 669 D N 1.407 121.884 120.400 0.128 0.000 2.355 669 D HA 0.137 4.776 4.640 -0.001 0.000 0.218 669 D C 0.219 176.586 176.300 0.112 0.000 1.004 669 D CA 0.415 54.471 54.000 0.093 0.000 0.880 669 D CB 0.206 41.056 40.800 0.084 0.000 0.911 669 D HN 0.505 nan 8.370 nan 0.000 0.528 670 D N -0.776 119.726 120.400 0.170 0.000 2.758 670 D HA 0.337 4.977 4.640 -0.001 0.000 0.279 670 D C -0.455 175.998 176.300 0.254 0.000 1.111 670 D CA -0.629 53.486 54.000 0.190 0.000 1.109 670 D CB 2.281 43.188 40.800 0.179 0.000 1.428 670 D HN -0.328 nan 8.370 nan 0.000 0.586 671 V N 1.372 121.453 119.914 0.278 0.000 2.495 671 V HA 0.459 4.579 4.120 -0.001 0.000 0.298 671 V C -0.252 176.083 176.094 0.400 0.000 1.031 671 V CA -0.641 61.860 62.300 0.336 0.000 0.871 671 V CB 1.611 33.602 31.823 0.281 0.000 0.988 671 V HN 0.371 nan 8.190 nan 0.000 0.432 672 M N 5.321 125.237 119.600 0.528 0.000 2.508 672 M HA 0.613 5.092 4.480 -0.001 0.000 0.327 672 M C -0.887 175.704 176.300 0.484 0.000 1.160 672 M CA -0.522 55.057 55.300 0.466 0.000 0.980 672 M CB 1.846 34.704 32.600 0.430 0.000 1.693 672 M HN 0.360 nan 8.290 nan 0.000 0.452 673 L N 3.322 124.814 121.223 0.448 0.000 2.313 673 L HA 0.539 4.879 4.340 -0.001 0.000 0.283 673 L C -0.855 176.280 176.870 0.441 0.000 1.013 673 L CA -0.856 54.254 54.840 0.451 0.000 0.816 673 L CB 1.718 44.013 42.059 0.393 0.000 1.236 673 L HN 0.477 nan 8.230 nan 0.000 0.419 674 L N 3.607 125.107 121.223 0.462 0.000 2.295 674 L HA 0.417 4.757 4.340 -0.001 0.000 0.281 674 L C -0.601 176.452 176.870 0.304 0.000 1.018 674 L CA -0.015 55.020 54.840 0.324 0.000 0.841 674 L CB 1.049 43.290 42.059 0.304 0.000 1.218 674 L HN 0.400 nan 8.230 nan 0.000 0.424 675 D N 2.549 123.058 120.400 0.181 0.000 2.428 675 D HA 0.158 4.798 4.640 -0.001 0.000 0.221 675 D C 0.938 177.262 176.300 0.041 0.000 1.123 675 D CA 0.034 54.110 54.000 0.128 0.000 0.869 675 D CB 1.275 42.165 40.800 0.151 0.000 1.032 675 D HN 0.663 nan 8.370 nan 0.000 0.506 676 T N 0.928 115.486 114.554 0.008 0.000 3.169 676 T HA 0.022 4.372 4.350 -0.001 0.000 0.250 676 T C 1.417 176.175 174.700 0.096 0.000 1.111 676 T CA -0.289 61.743 62.100 -0.113 0.000 1.010 676 T CB -0.392 68.377 68.868 -0.165 0.000 0.984 676 T HN 0.659 nan 8.240 nan 0.000 0.537 677 W N 1.618 122.854 121.300 -0.106 0.000 0.476 677 W HA -0.365 4.295 4.660 -0.001 0.000 0.215 677 W C 0.512 176.982 176.519 -0.083 0.000 0.916 677 W CA 1.887 59.166 57.345 -0.111 0.000 0.331 677 W CB -1.545 27.845 29.460 -0.116 0.000 1.909 677 W HN 0.584 nan 8.180 nan 0.000 1.248 678 D N 1.208 121.646 120.400 0.064 0.000 2.348 678 D HA -0.063 4.577 4.640 -0.001 0.000 0.216 678 D C 0.857 177.109 176.300 -0.079 0.000 0.970 678 D CA 1.811 55.804 54.000 -0.011 0.000 0.889 678 D CB 0.093 40.943 40.800 0.083 0.000 0.912 678 D HN 0.450 nan 8.370 nan 0.000 0.524 679 Q N -0.458 119.284 119.800 -0.096 0.000 2.527 679 Q HA 0.430 4.769 4.340 -0.001 0.000 0.280 679 Q C -2.378 173.522 176.000 -0.167 0.000 0.977 679 Q CA -0.847 54.851 55.803 -0.175 0.000 0.837 679 Q CB 2.200 30.803 28.738 -0.225 0.000 1.454 679 Q HN -0.089 nan 8.270 nan 0.000 0.387 680 V N 3.222 123.021 119.914 -0.192 0.000 2.444 680 V HA 0.530 4.649 4.120 -0.001 0.000 0.294 680 V C -0.982 175.075 176.094 -0.063 0.000 1.022 680 V CA -0.508 61.762 62.300 -0.049 0.000 0.850 680 V CB 1.156 32.984 31.823 0.008 0.000 0.992 680 V HN 0.648 nan 8.190 nan 0.000 0.426 681 F N 3.278 123.370 119.950 0.238 0.000 2.394 681 F HA 0.543 5.070 4.527 -0.001 0.000 0.340 681 F C 0.309 176.301 175.800 0.321 0.000 1.105 681 F CA -0.668 57.522 58.000 0.317 0.000 1.124 681 F CB 1.680 41.011 39.000 0.552 0.000 1.145 681 F HN 0.167 nan 8.300 nan 0.000 0.505 682 V N 3.353 123.524 119.914 0.428 0.000 2.311 682 V HA 0.087 4.206 4.120 -0.001 0.000 0.275 682 V C -0.912 175.397 176.094 0.358 0.000 1.022 682 V CA -0.883 61.632 62.300 0.358 0.000 0.830 682 V CB 0.563 32.518 31.823 0.221 0.000 1.012 682 V HN 0.758 nan 8.190 nan 0.000 0.452 683 W N 5.901 127.334 121.300 0.222 0.000 2.331 683 W HA 0.611 5.270 4.660 -0.001 0.000 0.306 683 W C -0.613 175.962 176.519 0.093 0.000 1.162 683 W CA -0.498 56.905 57.345 0.097 0.000 1.232 683 W CB 1.347 30.905 29.460 0.164 0.000 1.235 683 W HN 0.355 nan 8.180 nan 0.000 0.479 684 V N 7.874 127.511 119.914 -0.461 0.000 2.333 684 V HA 0.433 4.553 4.120 -0.001 0.000 0.274 684 V C 0.942 176.532 176.094 -0.841 0.000 1.028 684 V CA -0.711 61.351 62.300 -0.396 0.000 0.851 684 V CB 0.470 32.140 31.823 -0.254 0.000 1.000 684 V HN 0.745 nan 8.190 nan 0.000 0.456 685 G N 2.994 111.450 108.800 -0.574 0.000 2.491 685 G HA2 0.166 4.125 3.960 -0.001 0.000 0.242 685 G HA3 0.166 4.125 3.960 -0.001 0.000 0.242 685 G C 0.731 175.433 174.900 -0.330 0.000 1.266 685 G CA -0.262 44.531 45.100 -0.512 0.000 0.844 685 G HN 0.810 nan 8.290 nan 0.000 0.571 686 K N 0.139 120.346 120.400 -0.321 0.000 2.152 686 K HA -0.098 4.222 4.320 -0.001 0.000 0.206 686 K C 0.752 177.287 176.600 -0.109 0.000 1.048 686 K CA 1.609 57.776 56.287 -0.201 0.000 0.933 686 K CB 0.202 32.592 32.500 -0.182 0.000 0.721 686 K HN 0.449 nan 8.250 nan 0.000 0.447 687 D N 0.180 120.536 120.400 -0.074 0.000 2.424 687 D HA 0.018 4.657 4.640 -0.001 0.000 0.220 687 D C -0.190 176.109 176.300 -0.002 0.000 1.150 687 D CA 0.082 54.066 54.000 -0.026 0.000 0.831 687 D CB 0.610 41.408 40.800 -0.004 0.000 0.981 687 D HN 0.196 nan 8.370 nan 0.000 0.500 688 S N -0.268 115.425 115.700 -0.011 0.000 2.632 688 S HA 0.330 4.799 4.470 -0.001 0.000 0.267 688 S C 0.343 174.954 174.600 0.018 0.000 1.276 688 S CA -0.684 57.530 58.200 0.024 0.000 0.998 688 S CB 1.761 64.982 63.200 0.035 0.000 0.953 688 S HN -0.022 nan 8.310 nan 0.000 0.547 689 Q N 0.341 120.167 119.800 0.043 0.000 2.227 689 Q HA 0.299 4.639 4.340 -0.001 0.000 0.245 689 Q C 0.697 176.713 176.000 0.026 0.000 0.926 689 Q CA -0.930 54.893 55.803 0.033 0.000 0.895 689 Q CB 0.806 29.571 28.738 0.045 0.000 1.230 689 Q HN 0.675 nan 8.270 nan 0.000 0.450 690 E N 1.596 121.800 120.200 0.007 0.000 2.085 690 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 690 E C 1.279 177.873 176.600 -0.009 0.000 0.994 690 E CA 1.464 57.860 56.400 -0.006 0.000 0.801 690 E CB 0.287 29.978 29.700 -0.015 0.000 0.743 690 E HN 0.576 nan 8.360 nan 0.000 0.453 691 E N 0.574 120.772 120.200 -0.004 0.000 2.204 691 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 691 E C 1.902 178.478 176.600 -0.039 0.000 0.990 691 E CA 0.876 57.258 56.400 -0.029 0.000 0.821 691 E CB -0.056 29.638 29.700 -0.009 0.000 0.750 691 E HN 0.352 nan 8.360 nan 0.000 0.477 692 E N 0.362 120.598 120.200 0.059 0.000 2.106 692 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 692 E C 1.919 178.590 176.600 0.119 0.000 0.984 692 E CA 0.804 57.317 56.400 0.188 0.000 0.806 692 E CB -0.006 29.848 29.700 0.257 0.000 0.750 692 E HN 0.101 nan 8.360 nan 0.000 0.458 693 K N 0.579 121.012 120.400 0.055 0.000 2.057 693 K HA -0.108 4.212 4.320 -0.001 0.000 0.206 693 K C 2.063 178.648 176.600 -0.024 0.000 1.050 693 K CA 1.509 57.819 56.287 0.038 0.000 0.935 693 K CB 0.034 32.542 32.500 0.014 0.000 0.715 693 K HN -0.009 nan 8.250 nan 0.000 0.439 694 T N 1.616 116.126 114.554 -0.073 0.000 2.684 694 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 694 T C 1.520 176.102 174.700 -0.198 0.000 1.036 694 T CA 1.350 63.384 62.100 -0.111 0.000 1.148 694 T CB -0.118 68.684 68.868 -0.109 0.000 0.863 694 T HN 0.304 nan 8.240 nan 0.000 0.436 695 E N 0.910 120.879 120.200 -0.386 0.000 2.208 695 E HA 0.061 4.410 4.350 -0.001 0.000 0.193 695 E C 2.530 178.816 176.600 -0.523 0.000 0.988 695 E CA 0.790 56.755 56.400 -0.725 0.000 0.828 695 E CB -0.288 28.452 29.700 -1.600 0.000 0.763 695 E HN 0.497 nan 8.360 nan 0.000 0.478 696 A N 1.257 123.980 122.820 -0.161 0.000 1.933 696 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 696 A C 2.321 179.970 177.584 0.109 0.000 1.175 696 A CA 0.867 53.028 52.037 0.207 0.000 0.628 696 A CB -0.618 18.562 19.000 0.301 0.000 0.814 696 A HN 0.154 nan 8.150 nan 0.000 0.444 697 L N -0.766 120.474 121.223 0.027 0.000 2.046 697 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 697 L C 2.786 179.651 176.870 -0.009 0.000 1.077 697 L CA 1.790 56.640 54.840 0.017 0.000 0.747 697 L CB -0.753 41.300 42.059 -0.009 0.000 0.896 697 L HN 0.342 nan 8.230 nan 0.000 0.432 698 T N -1.321 113.199 114.554 -0.056 0.000 2.788 698 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 698 T C 2.131 176.799 174.700 -0.052 0.000 1.044 698 T CA 1.595 63.653 62.100 -0.071 0.000 1.139 698 T CB -0.070 68.728 68.868 -0.118 0.000 0.867 698 T HN 0.249 nan 8.240 nan 0.000 0.454 699 S N 1.119 116.815 115.700 -0.007 0.000 2.383 699 S HA 0.042 4.511 4.470 -0.001 0.000 0.227 699 S C 2.569 177.195 174.600 0.045 0.000 1.026 699 S CA 0.805 59.007 58.200 0.003 0.000 0.981 699 S CB -0.460 62.848 63.200 0.180 0.000 0.818 699 S HN 0.581 nan 8.310 nan 0.000 0.472 700 A N 1.960 124.850 122.820 0.116 0.000 1.883 700 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 700 A C 2.013 179.627 177.584 0.050 0.000 1.186 700 A CA 1.982 54.098 52.037 0.132 0.000 0.624 700 A CB -0.592 18.469 19.000 0.102 0.000 0.822 700 A HN 0.493 nan 8.150 nan 0.000 0.444 701 K N -0.459 119.939 120.400 -0.003 0.000 2.032 701 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 701 K C 2.333 178.894 176.600 -0.065 0.000 1.048 701 K CA 1.679 57.942 56.287 -0.040 0.000 0.927 701 K CB -0.232 32.240 32.500 -0.047 0.000 0.712 701 K HN 0.431 nan 8.250 nan 0.000 0.441 702 R N -0.556 119.884 120.500 -0.101 0.000 2.091 702 R HA -0.179 4.161 4.340 -0.001 0.000 0.238 702 R C 2.121 178.310 176.300 -0.185 0.000 1.136 702 R CA 1.888 57.886 56.100 -0.171 0.000 0.959 702 R CB -0.417 29.728 30.300 -0.258 0.000 0.856 702 R HN 0.333 nan 8.270 nan 0.000 0.437 703 Y N 0.401 120.639 120.300 -0.103 0.000 2.145 703 Y HA -0.220 4.329 4.550 -0.001 0.000 0.286 703 Y C 2.277 178.085 175.900 -0.155 0.000 1.145 703 Y CA 1.517 59.544 58.100 -0.122 0.000 1.148 703 Y CB -0.108 38.258 38.460 -0.156 0.000 0.981 703 Y HN 0.056 nan 8.280 nan 0.000 0.507 704 I N -0.013 120.540 120.570 -0.029 0.000 2.264 704 I HA -0.297 3.873 4.170 -0.001 0.000 0.248 704 I C 1.710 177.737 176.117 -0.151 0.000 1.111 704 I CA 1.583 62.781 61.300 -0.170 0.000 1.382 704 I CB -0.303 37.603 38.000 -0.156 0.000 1.060 704 I HN 0.293 nan 8.210 nan 0.000 0.418 705 E N -0.209 119.935 120.200 -0.093 0.000 2.502 705 E HA -0.067 4.283 4.350 -0.001 0.000 0.194 705 E C 1.854 178.426 176.600 -0.047 0.000 1.062 705 E CA 0.482 56.838 56.400 -0.073 0.000 0.867 705 E CB 0.106 29.767 29.700 -0.066 0.000 0.888 705 E HN 0.430 nan 8.360 nan 0.000 0.510 706 T N 0.773 115.310 114.554 -0.029 0.000 2.746 706 T HA -0.134 4.216 4.350 -0.001 0.000 0.267 706 T C 0.867 175.595 174.700 0.048 0.000 1.039 706 T CA 1.299 63.409 62.100 0.017 0.000 1.142 706 T CB 0.023 68.933 68.868 0.071 0.000 0.866 706 T HN 0.013 nan 8.240 nan 0.000 0.444 707 D N 0.239 120.674 120.400 0.057 0.000 2.552 707 D HA 0.279 4.919 4.640 -0.001 0.000 0.285 707 D C -2.164 174.167 176.300 0.051 0.000 1.206 707 D CA -2.144 51.916 54.000 0.100 0.000 0.826 707 D CB 1.046 41.982 40.800 0.226 0.000 1.179 707 D HN -0.000 nan 8.370 nan 0.000 0.508 708 P HA -0.067 nan 4.420 nan 0.000 0.216 708 P C 1.289 178.597 177.300 0.013 0.000 1.150 708 P CA 0.951 64.038 63.100 -0.022 0.000 0.837 708 P CB 0.265 31.952 31.700 -0.022 0.000 0.786 709 A N -0.435 122.413 122.820 0.046 0.000 2.076 709 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 709 A C 1.899 179.545 177.584 0.103 0.000 1.160 709 A CA 1.743 53.818 52.037 0.063 0.000 0.653 709 A CB -0.982 18.057 19.000 0.065 0.000 0.801 709 A HN 0.162 nan 8.150 nan 0.000 0.455 710 N N -0.943 117.853 118.700 0.159 0.000 2.184 710 N HA 0.098 4.838 4.740 -0.001 0.000 0.206 710 N C 0.263 175.987 175.510 0.356 0.000 1.151 710 N CA 0.211 53.429 53.050 0.280 0.000 0.878 710 N CB 0.424 39.141 38.487 0.383 0.000 1.014 710 N HN 0.794 nan 8.380 nan 0.000 0.512 711 R N -0.601 119.951 120.500 0.088 0.000 2.912 711 R HA 0.503 4.843 4.340 -0.001 0.000 0.262 711 R C -1.250 174.995 176.300 -0.092 0.000 1.057 711 R CA -0.728 55.315 56.100 -0.096 0.000 0.981 711 R CB 0.622 30.497 30.300 -0.710 0.000 1.201 711 R HN -0.262 nan 8.270 nan 0.000 0.484 712 D N 0.548 120.884 120.400 -0.106 0.000 2.443 712 D HA 0.021 4.661 4.640 -0.001 0.000 0.239 712 D C 0.783 177.033 176.300 -0.084 0.000 1.136 712 D CA -0.104 53.858 54.000 -0.062 0.000 0.879 712 D CB 0.821 41.590 40.800 -0.051 0.000 1.195 712 D HN 0.338 nan 8.370 nan 0.000 0.443 713 R N 1.855 122.325 120.500 -0.050 0.000 2.152 713 R HA -0.041 4.299 4.340 -0.001 0.000 0.232 713 R C 0.414 176.678 176.300 -0.059 0.000 1.117 713 R CA 1.178 57.247 56.100 -0.051 0.000 0.981 713 R CB 0.150 30.432 30.300 -0.030 0.000 0.870 713 R HN 0.420 nan 8.270 nan 0.000 0.451 714 R N 0.181 120.647 120.500 -0.056 0.000 2.865 714 R HA 0.168 4.507 4.340 -0.001 0.000 0.370 714 R C -0.615 175.642 176.300 -0.071 0.000 1.168 714 R CA -0.136 55.931 56.100 -0.056 0.000 1.058 714 R CB 1.024 31.302 30.300 -0.037 0.000 1.419 714 R HN -0.089 nan 8.270 nan 0.000 0.580 715 T N 4.484 118.976 114.554 -0.104 0.000 2.708 715 T HA 0.015 4.364 4.350 -0.001 0.000 0.271 715 T C -1.839 172.792 174.700 -0.115 0.000 0.985 715 T CA -0.396 61.624 62.100 -0.132 0.000 1.229 715 T CB 0.161 68.906 68.868 -0.204 0.000 0.934 715 T HN 0.182 nan 8.240 nan 0.000 0.522 716 P HA 0.415 nan 4.420 nan 0.000 0.277 716 P C -0.485 176.740 177.300 -0.126 0.000 1.240 716 P CA -0.575 62.465 63.100 -0.100 0.000 0.798 716 P CB 0.939 32.585 31.700 -0.090 0.000 0.979 717 I N 1.314 121.829 120.570 -0.092 0.000 2.354 717 I HA 0.268 4.438 4.170 -0.001 0.000 0.292 717 I C 0.185 176.265 176.117 -0.062 0.000 0.989 717 I CA -0.141 61.114 61.300 -0.075 0.000 1.188 717 I CB 1.576 39.559 38.000 -0.028 0.000 1.342 717 I HN 0.176 nan 8.210 nan 0.000 0.457 718 T N 5.626 120.136 114.554 -0.073 0.000 2.809 718 T HA 0.368 4.718 4.350 -0.001 0.000 0.284 718 T C -0.246 174.533 174.700 0.131 0.000 0.992 718 T CA -0.434 61.668 62.100 0.003 0.000 0.957 718 T CB 1.589 70.423 68.868 -0.057 0.000 0.942 718 T HN 0.130 nan 8.240 nan 0.000 0.439 719 V N 5.009 124.983 119.914 0.100 0.000 2.461 719 V HA 0.529 4.648 4.120 -0.001 0.000 0.275 719 V C 0.414 176.559 176.094 0.086 0.000 1.047 719 V CA -0.500 61.858 62.300 0.097 0.000 0.955 719 V CB 0.852 32.698 31.823 0.038 0.000 0.988 719 V HN 0.756 nan 8.190 nan 0.000 0.471 720 V N 2.707 122.661 119.914 0.068 0.000 2.914 720 V HA 0.735 4.854 4.120 -0.001 0.000 0.314 720 V C -0.602 175.371 176.094 -0.201 0.000 1.084 720 V CA -1.042 61.239 62.300 -0.032 0.000 0.963 720 V CB 2.239 34.022 31.823 -0.067 0.000 1.025 720 V HN 0.725 nan 8.190 nan 0.000 0.432 721 K N 1.891 122.173 120.400 -0.198 0.000 2.203 721 K HA 0.402 4.722 4.320 -0.001 0.000 0.251 721 K C -0.516 175.860 176.600 -0.373 0.000 0.944 721 K CA -0.645 55.452 56.287 -0.317 0.000 0.829 721 K CB 2.261 34.704 32.500 -0.094 0.000 1.125 721 K HN 0.966 nan 8.250 nan 0.000 0.430 722 Q N 0.378 119.705 119.800 -0.788 0.000 2.308 722 Q HA -0.079 4.260 4.340 -0.001 0.000 0.313 722 Q C 0.653 176.485 176.000 -0.280 0.000 1.075 722 Q CA 1.705 57.129 55.803 -0.631 0.000 0.995 722 Q CB -0.023 28.185 28.738 -0.884 0.000 1.107 722 Q HN 0.891 nan 8.270 nan 0.000 0.380 723 G N 3.603 112.361 108.800 -0.070 0.000 2.179 723 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.260 723 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.260 723 G C 0.034 174.603 174.900 -0.551 0.000 0.977 723 G CA 0.295 45.290 45.100 -0.174 0.000 0.641 723 G HN 0.658 nan 8.290 nan 0.000 0.533 724 F N 1.184 121.200 119.950 0.111 0.000 2.790 724 F HA 0.441 4.967 4.527 -0.001 0.000 0.371 724 F C 0.459 176.274 175.800 0.026 0.000 1.293 724 F CA -0.749 57.284 58.000 0.055 0.000 1.205 724 F CB 0.730 39.724 39.000 -0.010 0.000 1.047 724 F HN 0.003 nan 8.300 nan 0.000 0.510 725 E N 3.015 123.307 120.200 0.152 0.000 2.354 725 E HA 0.208 4.558 4.350 -0.001 0.000 0.269 725 E C -2.110 174.497 176.600 0.012 0.000 1.036 725 E CA -1.666 54.738 56.400 0.007 0.000 0.876 725 E CB 0.235 29.915 29.700 -0.032 0.000 1.009 725 E HN 0.016 nan 8.360 nan 0.000 0.416 726 P HA 0.140 nan 4.420 nan 0.000 0.276 726 P C -2.250 175.063 177.300 0.021 0.000 1.252 726 P CA -1.634 61.502 63.100 0.059 0.000 0.802 726 P CB 0.700 32.483 31.700 0.137 0.000 1.035 727 P HA -0.167 nan 4.420 nan 0.000 0.218 727 P C 1.679 178.982 177.300 0.005 0.000 1.148 727 P CA 1.784 64.867 63.100 -0.027 0.000 0.822 727 P CB -0.364 31.324 31.700 -0.020 0.000 0.784 728 S N -2.107 113.654 115.700 0.102 0.000 2.442 728 S HA -0.156 4.313 4.470 -0.001 0.000 0.236 728 S C 1.771 176.498 174.600 0.211 0.000 1.007 728 S CA 0.675 58.998 58.200 0.204 0.000 0.965 728 S CB -1.474 61.954 63.200 0.381 0.000 0.773 728 S HN 0.144 nan 8.310 nan 0.000 0.504 729 F N 1.881 121.732 119.950 -0.165 0.000 2.243 729 F HA 0.209 4.736 4.527 -0.001 0.000 0.287 729 F C 2.148 177.906 175.800 -0.070 0.000 1.067 729 F CA 0.507 58.291 58.000 -0.360 0.000 1.304 729 F CB -0.205 38.406 39.000 -0.648 0.000 1.087 729 F HN 0.013 nan 8.300 nan 0.000 0.513 730 V N 0.878 120.752 119.914 -0.066 0.000 2.469 730 V HA -0.256 3.863 4.120 -0.001 0.000 0.251 730 V C 2.689 178.711 176.094 -0.120 0.000 1.064 730 V CA 1.951 64.007 62.300 -0.406 0.000 1.066 730 V CB -1.695 29.636 31.823 -0.819 0.000 0.667 730 V HN 0.594 nan 8.190 nan 0.000 0.461 731 G N -1.600 107.103 108.800 -0.162 0.000 2.498 731 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.219 731 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.219 731 G C 1.143 175.811 174.900 -0.388 0.000 1.119 731 G CA 0.192 45.140 45.100 -0.254 0.000 0.766 731 G HN 0.675 nan 8.290 nan 0.000 0.552 732 W N -0.607 120.649 121.300 -0.074 0.000 3.180 732 W HA 0.444 5.104 4.660 -0.001 0.000 0.254 732 W C -0.085 176.171 176.519 -0.439 0.000 1.318 732 W CA -1.083 56.103 57.345 -0.264 0.000 1.608 732 W CB 0.109 29.319 29.460 -0.416 0.000 1.124 732 W HN -0.107 nan 8.180 nan 0.000 0.694 733 F N 0.511 120.482 119.950 0.035 0.000 2.458 733 F HA 0.329 4.855 4.527 -0.001 0.000 0.330 733 F C 0.126 175.971 175.800 0.076 0.000 1.082 733 F CA -1.409 56.639 58.000 0.079 0.000 0.995 733 F CB 0.802 39.929 39.000 0.211 0.000 1.170 733 F HN -0.466 nan 8.300 nan 0.000 0.478 734 L N 3.272 124.612 121.223 0.195 0.000 2.358 734 L HA 0.637 4.977 4.340 -0.001 0.000 0.274 734 L C 0.112 177.053 176.870 0.120 0.000 1.136 734 L CA -0.033 54.871 54.840 0.106 0.000 0.970 734 L CB -0.743 41.343 42.059 0.045 0.000 1.314 734 L HN 0.725 nan 8.230 nan 0.000 0.427 735 G N 2.907 111.799 108.800 0.155 0.000 2.721 735 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.686 735 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.686 735 G C -1.478 173.563 174.900 0.236 0.000 1.236 735 G CA -0.215 44.974 45.100 0.149 0.000 0.786 735 G HN 0.834 nan 8.290 nan 0.000 0.616 736 W N 2.663 123.940 121.300 -0.039 0.000 3.624 736 W HA 0.493 5.152 4.660 -0.001 0.000 0.312 736 W C -1.865 174.596 176.519 -0.097 0.000 1.203 736 W CA -0.695 56.584 57.345 -0.110 0.000 1.225 736 W CB 2.151 31.570 29.460 -0.068 0.000 1.321 736 W HN 0.765 nan 8.180 nan 0.000 0.506 737 D N 3.021 123.203 120.400 -0.362 0.000 2.344 737 D HA 0.212 4.852 4.640 -0.001 0.000 0.239 737 D C 0.664 176.840 176.300 -0.207 0.000 1.064 737 D CA 0.006 53.891 54.000 -0.191 0.000 0.829 737 D CB 1.473 42.163 40.800 -0.183 0.000 1.129 737 D HN 0.231 nan 8.370 nan 0.000 0.506 738 D N 1.543 121.978 120.400 0.058 0.000 2.178 738 D HA -0.097 4.543 4.640 -0.001 0.000 0.201 738 D C 0.155 176.477 176.300 0.036 0.000 0.980 738 D CA 1.044 55.121 54.000 0.129 0.000 0.842 738 D CB 0.250 41.134 40.800 0.139 0.000 0.948 738 D HN 0.444 nan 8.370 nan 0.000 0.472 739 D N -0.945 119.441 120.400 -0.023 0.000 2.587 739 D HA -0.005 4.634 4.640 -0.001 0.000 0.233 739 D C 0.857 177.093 176.300 -0.106 0.000 1.213 739 D CA -0.240 53.742 54.000 -0.030 0.000 0.827 739 D CB -0.198 40.587 40.800 -0.024 0.000 1.006 739 D HN 0.300 nan 8.370 nan 0.000 0.490 740 Y N 0.054 120.123 120.300 -0.385 0.000 2.242 740 Y HA -0.097 4.453 4.550 -0.001 0.000 0.291 740 Y C 0.660 176.293 175.900 -0.445 0.000 1.137 740 Y CA 1.041 58.789 58.100 -0.588 0.000 1.181 740 Y CB 0.351 38.128 38.460 -1.139 0.000 0.989 740 Y HN -0.062 nan 8.280 nan 0.000 0.527 741 W N 0.000 121.255 121.300 -0.075 0.000 2.388 741 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 741 W CA 0.000 57.290 57.345 -0.092 0.000 1.226 741 W CB 0.000 29.487 29.460 0.044 0.000 1.126 741 W HN 0.000 nan 8.180 nan 0.000 0.535