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 2zo0_1_B DATA FIRST_RESID 417 DATA SEQUENCE HMPANHFGPI PGVPVGTMWR FRVQVSESGV HRPHVAGIHG RSNDGAYSLV DATA SEQUENCE LAGGYEDDVD NGNYFTYTGS GGRDLSGNKR TAGQSSDQKL TNNNRALALN DATA SEQUENCE CHSPINEKGA EAEDWRQGKP VRVVRNMKGG KHSKYAPAEG NRYDGIYKVV DATA SEQUENCE KYWPERGKSG FLVWRYLLRR DDTEPEPWTR EGKDRTRQLG LTMQYPEGYL DATA SEQUENCE EALANKEKS 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 417 H HA 0.000 nan 4.556 nan 0.000 0.296 417 H C 0.000 175.272 175.328 -0.093 0.000 0.993 417 H CA 0.000 56.007 56.048 -0.068 0.000 1.023 417 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 418 M N 2.985 122.588 119.600 0.005 0.000 2.235 418 M HA 0.260 4.740 4.480 -0.000 0.000 0.351 418 M C -1.923 174.339 176.300 -0.063 0.000 1.178 418 M CA -1.581 53.653 55.300 -0.111 0.000 1.143 418 M CB 0.104 32.565 32.600 -0.232 0.000 1.530 418 M HN 0.331 nan 8.290 nan 0.000 0.461 419 P HA 0.249 nan 4.420 nan 0.000 0.277 419 P C 0.122 177.362 177.300 -0.100 0.000 1.240 419 P CA -0.215 62.854 63.100 -0.051 0.000 0.798 419 P CB 0.535 32.219 31.700 -0.027 0.000 0.979 420 A N 3.162 125.904 122.820 -0.131 0.000 1.986 420 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 420 A C 1.353 178.645 177.584 -0.487 0.000 1.171 420 A CA 1.991 53.916 52.037 -0.187 0.000 0.640 420 A CB -1.220 17.706 19.000 -0.125 0.000 0.811 420 A HN 0.757 nan 8.150 nan 0.000 0.451 421 N N -0.628 117.759 118.700 -0.522 0.000 2.327 421 N HA 0.059 4.799 4.740 -0.000 0.000 0.231 421 N C -0.079 175.079 175.510 -0.585 0.000 1.130 421 N CA -0.247 52.233 53.050 -0.951 0.000 0.845 421 N CB -1.051 37.212 38.487 -0.372 0.000 1.073 421 N HN 0.580 nan 8.380 nan 0.000 0.496 422 H N 0.373 119.166 119.070 -0.461 0.000 2.899 422 H HA 0.258 4.814 4.556 -0.000 0.000 0.303 422 H C -0.863 174.425 175.328 -0.067 0.000 1.042 422 H CA -0.228 55.728 56.048 -0.153 0.000 1.479 422 H CB -0.002 29.708 29.762 -0.085 0.000 1.493 422 H HN 0.027 nan 8.280 nan 0.000 0.534 423 F N 4.167 123.896 119.950 -0.368 0.000 2.379 423 F HA 0.440 4.967 4.527 -0.000 0.000 0.332 423 F C 1.361 176.874 175.800 -0.478 0.000 1.096 423 F CA 1.089 58.965 58.000 -0.207 0.000 1.105 423 F CB 1.340 40.298 39.000 -0.070 0.000 1.189 423 F HN 0.988 nan 8.300 nan 0.000 0.515 424 G N 2.875 111.713 108.800 0.063 0.000 2.685 424 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.387 424 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.387 424 G C -3.125 171.884 174.900 0.183 0.000 1.324 424 G CA -1.580 43.571 45.100 0.085 0.000 0.878 424 G HN 0.463 nan 8.290 nan 0.000 0.527 425 P HA 0.326 nan 4.420 nan 0.000 0.266 425 P C 0.229 177.699 177.300 0.284 0.000 1.195 425 P CA -0.213 63.047 63.100 0.266 0.000 0.768 425 P CB 0.376 32.224 31.700 0.246 0.000 0.838 426 I N 4.715 125.368 120.570 0.138 0.000 2.312 426 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 426 I C -2.003 174.140 176.117 0.043 0.000 1.031 426 I CA -2.985 58.351 61.300 0.059 0.000 1.293 426 I CB 0.300 38.293 38.000 -0.011 0.000 1.403 426 I HN 0.143 nan 8.210 nan 0.000 0.484 427 P HA 0.102 nan 4.420 nan 0.000 0.261 427 P C 0.911 178.229 177.300 0.030 0.000 1.173 427 P CA 0.783 63.899 63.100 0.027 0.000 0.760 427 P CB 0.523 32.220 31.700 -0.005 0.000 0.783 428 G N 1.368 110.194 108.800 0.044 0.000 2.176 428 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.253 428 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.253 428 G C -0.058 174.879 174.900 0.062 0.000 0.979 428 G CA -0.074 45.054 45.100 0.046 0.000 0.641 428 G HN 0.534 nan 8.290 nan 0.000 0.530 429 V N 3.206 123.167 119.914 0.077 0.000 2.327 429 V HA 0.454 4.574 4.120 -0.000 0.000 0.272 429 V C -1.466 174.724 176.094 0.161 0.000 1.019 429 V CA -1.171 61.190 62.300 0.101 0.000 0.814 429 V CB 1.622 33.506 31.823 0.101 0.000 1.040 429 V HN 0.288 nan 8.190 nan 0.000 0.440 430 P HA 0.273 nan 4.420 nan 0.000 0.276 430 P C -0.002 177.471 177.300 0.287 0.000 1.252 430 P CA -0.097 63.114 63.100 0.186 0.000 0.802 430 P CB 1.660 33.410 31.700 0.083 0.000 1.035 431 V N -2.125 117.909 119.914 0.199 0.000 2.740 431 V HA 0.477 4.597 4.120 -0.000 0.000 0.303 431 V C 1.266 177.379 176.094 0.032 0.000 1.054 431 V CA 0.805 63.131 62.300 0.044 0.000 1.106 431 V CB -0.381 31.352 31.823 -0.150 0.000 0.957 431 V HN 1.045 nan 8.190 nan 0.000 0.486 432 G N 2.681 111.496 108.800 0.026 0.000 2.259 432 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 432 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 432 G C 0.360 175.222 174.900 -0.064 0.000 1.001 432 G CA -0.015 45.079 45.100 -0.011 0.000 0.627 432 G HN 1.211 nan 8.290 nan 0.000 0.501 433 T N 2.476 116.973 114.554 -0.096 0.000 2.934 433 T HA 0.492 4.842 4.350 -0.000 0.000 0.306 433 T C 0.470 174.790 174.700 -0.634 0.000 1.042 433 T CA 0.776 62.638 62.100 -0.397 0.000 1.145 433 T CB 0.684 69.254 68.868 -0.497 0.000 0.982 433 T HN 0.369 nan 8.240 nan 0.000 0.544 434 M N 2.905 122.077 119.600 -0.713 0.000 2.535 434 M HA 0.533 5.013 4.480 -0.000 0.000 0.314 434 M C -1.010 174.911 176.300 -0.632 0.000 1.153 434 M CA -0.659 54.334 55.300 -0.513 0.000 0.924 434 M CB 2.408 34.861 32.600 -0.244 0.000 1.710 434 M HN 0.520 nan 8.290 nan 0.000 0.451 435 W N 0.549 121.778 121.300 -0.119 0.000 3.022 435 W HA 0.392 5.052 4.660 -0.000 0.000 0.335 435 W C 0.358 176.700 176.519 -0.295 0.000 1.133 435 W CA -0.755 56.482 57.345 -0.180 0.000 1.219 435 W CB 1.663 31.071 29.460 -0.087 0.000 1.409 435 W HN 0.688 nan 8.180 nan 0.000 0.507 436 R N 1.301 121.638 120.500 -0.271 0.000 2.073 436 R HA 0.052 4.392 4.340 -0.000 0.000 0.229 436 R C 0.082 175.997 176.300 -0.642 0.000 1.120 436 R CA 1.527 57.258 56.100 -0.614 0.000 0.967 436 R CB -0.335 29.362 30.300 -1.005 0.000 0.862 436 R HN 0.222 nan 8.270 nan 0.000 0.436 437 F N -0.393 119.517 119.950 -0.067 0.000 2.556 437 F HA 0.472 4.999 4.527 -0.000 0.000 0.327 437 F C 1.415 177.187 175.800 -0.046 0.000 1.059 437 F CA -1.114 56.850 58.000 -0.060 0.000 0.953 437 F CB 1.103 40.043 39.000 -0.101 0.000 1.227 437 F HN -0.296 nan 8.300 nan 0.000 0.478 438 R N 0.605 121.217 120.500 0.187 0.000 2.081 438 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 438 R C 2.053 178.359 176.300 0.010 0.000 1.131 438 R CA 1.730 57.875 56.100 0.074 0.000 0.960 438 R CB -0.965 29.401 30.300 0.110 0.000 0.856 438 R HN 0.635 nan 8.270 nan 0.000 0.436 439 V N -0.785 119.147 119.914 0.031 0.000 2.688 439 V HA -0.237 3.883 4.120 -0.000 0.000 0.256 439 V C 2.031 178.067 176.094 -0.097 0.000 1.084 439 V CA 1.575 63.844 62.300 -0.051 0.000 1.103 439 V CB -0.700 31.061 31.823 -0.104 0.000 0.688 439 V HN 0.226 nan 8.190 nan 0.000 0.480 440 Q N 0.229 119.981 119.800 -0.080 0.000 2.096 440 Q HA -0.025 4.315 4.340 -0.000 0.000 0.197 440 Q C 2.428 178.110 176.000 -0.529 0.000 0.964 440 Q CA 1.691 57.407 55.803 -0.145 0.000 0.838 440 Q CB -0.172 28.600 28.738 0.056 0.000 0.906 440 Q HN 0.648 nan 8.270 nan 0.000 0.444 441 V N 0.550 120.036 119.914 -0.712 0.000 2.407 441 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 441 V C 2.108 177.855 176.094 -0.577 0.000 1.055 441 V CA 1.844 63.493 62.300 -1.085 0.000 1.049 441 V CB -0.541 30.854 31.823 -0.712 0.000 0.662 441 V HN 0.267 nan 8.190 nan 0.000 0.455 442 S N -0.162 115.343 115.700 -0.325 0.000 2.348 442 S HA -0.236 4.234 4.470 -0.000 0.000 0.221 442 S C 1.958 176.422 174.600 -0.227 0.000 1.033 442 S CA 1.696 59.756 58.200 -0.233 0.000 1.010 442 S CB -0.326 62.785 63.200 -0.147 0.000 0.891 442 S HN 0.685 nan 8.310 nan 0.000 0.442 443 E N 1.269 121.347 120.200 -0.203 0.000 2.130 443 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 443 E C 2.354 178.872 176.600 -0.136 0.000 0.998 443 E CA 1.500 57.810 56.400 -0.151 0.000 0.806 443 E CB -0.205 29.434 29.700 -0.102 0.000 0.738 443 E HN 0.629 nan 8.360 nan 0.000 0.459 444 S N -1.065 114.528 115.700 -0.179 0.000 2.447 444 S HA -0.016 4.454 4.470 -0.000 0.000 0.233 444 S C 1.804 176.339 174.600 -0.109 0.000 1.006 444 S CA 0.831 58.979 58.200 -0.088 0.000 0.957 444 S CB 0.084 63.244 63.200 -0.067 0.000 0.773 444 S HN 0.447 nan 8.310 nan 0.000 0.507 445 G N -0.115 108.580 108.800 -0.174 0.000 2.175 445 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 445 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 445 G C 0.753 175.578 174.900 -0.125 0.000 0.982 445 G CA 0.251 45.265 45.100 -0.142 0.000 0.641 445 G HN 0.621 nan 8.290 nan 0.000 0.527 446 V N -0.277 119.529 119.914 -0.180 0.000 2.427 446 V HA 0.087 4.207 4.120 -0.000 0.000 0.248 446 V C 1.091 177.174 176.094 -0.017 0.000 1.051 446 V CA 2.361 64.571 62.300 -0.149 0.000 1.048 446 V CB -0.124 31.536 31.823 -0.272 0.000 0.666 446 V HN 0.687 nan 8.190 nan 0.000 0.456 447 H N -0.720 118.232 119.070 -0.197 0.000 3.162 447 H HA 0.375 4.931 4.556 -0.000 0.000 0.309 447 H C 1.084 176.281 175.328 -0.218 0.000 1.156 447 H CA -0.634 55.333 56.048 -0.136 0.000 1.586 447 H CB 0.495 30.190 29.762 -0.112 0.000 1.740 447 H HN -0.145 nan 8.280 nan 0.000 0.525 448 R N 2.331 122.493 120.500 -0.564 0.000 2.094 448 R HA -0.028 4.312 4.340 -0.000 0.000 0.239 448 R C -1.403 174.607 176.300 -0.484 0.000 1.137 448 R CA 0.667 56.421 56.100 -0.576 0.000 0.943 448 R CB -1.692 28.100 30.300 -0.847 0.000 0.850 448 R HN 0.472 nan 8.270 nan 0.000 0.433 449 P HA -0.015 nan 4.420 nan 0.000 0.268 449 P C 0.306 177.501 177.300 -0.174 0.000 1.204 449 P CA 0.542 63.425 63.100 -0.363 0.000 0.768 449 P CB 0.204 31.704 31.700 -0.334 0.000 0.842 450 H N 1.373 120.384 119.070 -0.099 0.000 2.553 450 H HA 0.128 4.684 4.556 -0.000 0.000 0.265 450 H C 0.538 175.873 175.328 0.013 0.000 0.964 450 H CA 0.364 56.387 56.048 -0.041 0.000 1.156 450 H CB -0.226 29.498 29.762 -0.063 0.000 1.411 450 H HN 0.100 nan 8.280 nan 0.000 0.558 451 V N 0.788 120.522 119.914 -0.300 0.000 2.950 451 V HA 0.322 4.442 4.120 -0.000 0.000 0.231 451 V C 1.482 177.567 176.094 -0.015 0.000 1.205 451 V CA 0.412 62.631 62.300 -0.135 0.000 1.239 451 V CB -0.471 31.227 31.823 -0.208 0.000 1.050 451 V HN 0.486 nan 8.190 nan 0.000 0.498 452 A N 0.963 123.764 122.820 -0.032 0.000 2.531 452 A HA 0.401 4.721 4.320 -0.000 0.000 0.236 452 A C 1.611 179.315 177.584 0.201 0.000 1.062 452 A CA 0.695 52.769 52.037 0.063 0.000 0.760 452 A CB 0.069 19.082 19.000 0.021 0.000 0.995 452 A HN 0.521 nan 8.150 nan 0.000 0.501 453 G N 1.179 110.086 108.800 0.179 0.000 2.464 453 G HA2 0.190 4.150 3.960 -0.000 0.000 0.217 453 G HA3 0.190 4.150 3.960 -0.000 0.000 0.217 453 G C 0.464 175.520 174.900 0.260 0.000 1.138 453 G CA 0.390 45.610 45.100 0.199 0.000 0.793 453 G HN 0.657 nan 8.290 nan 0.000 0.539 454 I N -0.063 120.647 120.570 0.233 0.000 2.378 454 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 454 I C -0.734 175.498 176.117 0.191 0.000 0.992 454 I CA -0.803 60.613 61.300 0.194 0.000 1.154 454 I CB 2.032 40.065 38.000 0.054 0.000 1.315 454 I HN 0.066 nan 8.210 nan 0.000 0.448 455 H N 5.710 124.816 119.070 0.060 0.000 2.623 455 H HA 0.657 5.213 4.556 -0.000 0.000 0.299 455 H C -0.576 174.765 175.328 0.022 0.000 1.052 455 H CA -0.490 55.532 56.048 -0.043 0.000 1.231 455 H CB 1.041 30.712 29.762 -0.151 0.000 1.389 455 H HN 0.829 nan 8.280 nan 0.000 0.469 456 G N 4.062 112.841 108.800 -0.036 0.000 2.660 456 G HA2 0.371 4.331 3.960 -0.000 0.000 0.290 456 G HA3 0.371 4.331 3.960 -0.000 0.000 0.290 456 G C -1.537 173.312 174.900 -0.086 0.000 1.432 456 G CA -0.966 43.992 45.100 -0.237 0.000 0.807 456 G HN 0.576 nan 8.290 nan 0.000 0.485 457 R N 0.308 120.731 120.500 -0.128 0.000 2.513 457 R HA 0.364 4.704 4.340 -0.000 0.000 0.301 457 R C 1.216 177.474 176.300 -0.070 0.000 0.968 457 R CA -0.220 55.862 56.100 -0.030 0.000 0.872 457 R CB 1.925 32.262 30.300 0.062 0.000 1.177 457 R HN 0.665 nan 8.270 nan 0.000 0.444 458 S N 1.297 116.965 115.700 -0.052 0.000 2.493 458 S HA -0.167 4.303 4.470 -0.000 0.000 0.243 458 S C 1.043 175.614 174.600 -0.048 0.000 0.991 458 S CA 1.304 59.467 58.200 -0.062 0.000 0.957 458 S CB -0.189 62.980 63.200 -0.050 0.000 0.756 458 S HN 0.769 nan 8.310 nan 0.000 0.521 459 N N -0.158 118.528 118.700 -0.024 0.000 2.204 459 N HA 0.161 4.901 4.740 -0.000 0.000 0.219 459 N C 0.208 175.724 175.510 0.010 0.000 1.151 459 N CA 0.273 53.317 53.050 -0.009 0.000 0.867 459 N CB 0.497 38.986 38.487 0.003 0.000 1.043 459 N HN 0.359 nan 8.380 nan 0.000 0.516 460 D N -0.645 119.760 120.400 0.008 0.000 3.081 460 D HA 0.348 4.988 4.640 -0.000 0.000 0.243 460 D C 0.404 176.742 176.300 0.064 0.000 1.388 460 D CA 1.561 55.604 54.000 0.072 0.000 1.245 460 D CB 1.040 41.926 40.800 0.143 0.000 1.319 460 D HN 0.296 nan 8.370 nan 0.000 0.377 461 G N -0.345 108.396 108.800 -0.100 0.000 2.356 461 G HA2 0.483 4.443 3.960 -0.000 0.000 0.288 461 G HA3 0.483 4.443 3.960 -0.000 0.000 0.288 461 G C -1.568 172.997 174.900 -0.558 0.000 1.302 461 G CA -0.085 44.922 45.100 -0.156 0.000 0.887 461 G HN 0.466 nan 8.290 nan 0.000 0.521 462 A N -0.870 121.691 122.820 -0.432 0.000 2.292 462 A HA 0.751 5.071 4.320 -0.000 0.000 0.319 462 A C 0.180 177.427 177.584 -0.561 0.000 1.206 462 A CA -0.446 51.278 52.037 -0.522 0.000 0.835 462 A CB 0.578 19.416 19.000 -0.270 0.000 1.164 462 A HN 0.924 nan 8.150 nan 0.000 0.505 463 Y N 1.823 121.941 120.300 -0.303 0.000 2.436 463 Y HA 0.186 4.736 4.550 -0.000 0.000 0.288 463 Y C 1.251 177.139 175.900 -0.020 0.000 1.112 463 Y CA 0.857 58.780 58.100 -0.296 0.000 1.220 463 Y CB 0.179 38.348 38.460 -0.485 0.000 1.073 463 Y HN 0.755 nan 8.280 nan 0.000 0.552 464 S N -0.145 115.661 115.700 0.177 0.000 2.587 464 S HA 0.702 5.172 4.470 -0.000 0.000 0.269 464 S C -1.490 173.258 174.600 0.246 0.000 1.154 464 S CA -1.036 57.317 58.200 0.256 0.000 0.824 464 S CB 1.706 65.149 63.200 0.404 0.000 1.118 464 S HN 0.193 nan 8.310 nan 0.000 0.462 465 L N -1.233 120.018 121.223 0.047 0.000 2.479 465 L HA 1.018 5.358 4.340 -0.000 0.000 0.255 465 L C -1.120 175.518 176.870 -0.387 0.000 1.026 465 L CA -1.020 53.710 54.840 -0.182 0.000 0.842 465 L CB 1.390 43.182 42.059 -0.445 0.000 1.444 465 L HN 1.007 nan 8.230 nan 0.000 0.409 466 V N 1.964 121.653 119.914 -0.376 0.000 2.588 466 V HA 0.623 4.743 4.120 -0.000 0.000 0.304 466 V C -1.106 174.960 176.094 -0.046 0.000 1.042 466 V CA -0.526 61.609 62.300 -0.274 0.000 0.877 466 V CB 1.928 33.547 31.823 -0.340 0.000 0.996 466 V HN 0.798 nan 8.190 nan 0.000 0.425 467 L N 6.712 127.882 121.223 -0.090 0.000 2.255 467 L HA 0.710 5.050 4.340 -0.000 0.000 0.289 467 L C 0.676 177.543 176.870 -0.006 0.000 1.046 467 L CA 0.182 55.010 54.840 -0.020 0.000 0.816 467 L CB 1.464 43.386 42.059 -0.228 0.000 1.197 467 L HN 0.874 nan 8.230 nan 0.000 0.427 468 A N 2.514 125.363 122.820 0.049 0.000 2.568 468 A HA 0.484 4.804 4.320 -0.000 0.000 0.287 468 A C 1.119 178.741 177.584 0.064 0.000 0.967 468 A CA 0.209 52.273 52.037 0.045 0.000 1.004 468 A CB 0.274 19.303 19.000 0.049 0.000 1.233 468 A HN 0.876 nan 8.150 nan 0.000 0.513 469 G N -0.764 108.082 108.800 0.077 0.000 2.233 469 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.270 469 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.270 469 G C 1.145 176.104 174.900 0.098 0.000 1.011 469 G CA 0.759 45.922 45.100 0.104 0.000 0.762 469 G HN 1.441 nan 8.290 nan 0.000 0.511 470 G N -1.398 107.475 108.800 0.122 0.000 2.623 470 G HA2 0.302 4.262 3.960 -0.000 0.000 0.214 470 G HA3 0.302 4.262 3.960 -0.000 0.000 0.214 470 G C 0.303 175.193 174.900 -0.018 0.000 1.138 470 G CA 0.520 45.672 45.100 0.087 0.000 0.794 470 G HN 0.476 nan 8.290 nan 0.000 0.535 471 Y N 0.339 120.611 120.300 -0.047 0.000 2.326 471 Y HA 0.250 4.800 4.550 -0.000 0.000 0.331 471 Y C 1.235 177.105 175.900 -0.050 0.000 0.962 471 Y CA -1.556 56.506 58.100 -0.062 0.000 1.167 471 Y CB 1.526 39.911 38.460 -0.124 0.000 1.148 471 Y HN 0.335 nan 8.280 nan 0.000 0.463 472 E N 0.027 120.249 120.200 0.036 0.000 2.331 472 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 472 E C 0.044 176.649 176.600 0.009 0.000 1.008 472 E CA 1.772 58.167 56.400 -0.007 0.000 0.843 472 E CB 0.152 29.833 29.700 -0.032 0.000 0.761 472 E HN 0.608 nan 8.360 nan 0.000 0.507 473 D N 1.225 121.660 120.400 0.059 0.000 2.349 473 D HA 0.002 4.642 4.640 -0.000 0.000 0.215 473 D C -0.241 176.089 176.300 0.050 0.000 1.016 473 D CA 0.246 54.275 54.000 0.048 0.000 0.870 473 D CB -0.008 40.823 40.800 0.053 0.000 0.917 473 D HN 0.162 nan 8.370 nan 0.000 0.524 474 D N 0.533 120.961 120.400 0.048 0.000 2.423 474 D HA 0.074 4.714 4.640 -0.000 0.000 0.238 474 D C 0.096 176.458 176.300 0.103 0.000 1.142 474 D CA 0.305 54.346 54.000 0.068 0.000 0.884 474 D CB 1.683 42.509 40.800 0.044 0.000 1.199 474 D HN -0.209 nan 8.370 nan 0.000 0.438 475 V N 2.429 122.441 119.914 0.165 0.000 2.462 475 V HA 0.133 4.253 4.120 -0.000 0.000 0.288 475 V C -0.468 175.748 176.094 0.202 0.000 1.020 475 V CA -0.891 61.505 62.300 0.159 0.000 0.857 475 V CB 1.821 33.740 31.823 0.161 0.000 1.013 475 V HN 0.385 nan 8.190 nan 0.000 0.431 476 D N 3.759 124.243 120.400 0.139 0.000 2.329 476 D HA 0.334 4.974 4.640 -0.000 0.000 0.232 476 D C 0.167 176.519 176.300 0.086 0.000 1.088 476 D CA -0.105 53.947 54.000 0.086 0.000 0.835 476 D CB 1.098 41.893 40.800 -0.008 0.000 1.078 476 D HN 0.437 nan 8.370 nan 0.000 0.495 477 N N 2.645 121.342 118.700 -0.006 0.000 2.416 477 N HA 0.237 4.977 4.740 -0.000 0.000 0.267 477 N C 0.947 176.065 175.510 -0.653 0.000 1.294 477 N CA 0.267 53.242 53.050 -0.124 0.000 0.891 477 N CB 1.189 39.733 38.487 0.096 0.000 1.238 477 N HN 0.715 nan 8.380 nan 0.000 0.508 478 G N 2.181 110.217 108.800 -1.274 0.000 2.950 478 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.299 478 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.299 478 G C 0.868 175.789 174.900 0.035 0.000 1.310 478 G CA 0.206 44.541 45.100 -1.276 0.000 0.994 478 G HN 0.379 nan 8.290 nan 0.000 0.575 479 N N 0.635 119.491 118.700 0.260 0.000 2.520 479 N HA 0.080 4.820 4.740 -0.000 0.000 0.185 479 N C -0.032 175.501 175.510 0.039 0.000 1.068 479 N CA 1.155 54.328 53.050 0.204 0.000 0.911 479 N CB 0.006 38.533 38.487 0.068 0.000 0.961 479 N HN 0.500 nan 8.380 nan 0.000 0.446 480 Y N -0.512 119.899 120.300 0.184 0.000 2.477 480 Y HA 0.425 4.975 4.550 -0.000 0.000 0.347 480 Y C -0.624 175.403 175.900 0.212 0.000 0.981 480 Y CA -1.307 56.863 58.100 0.116 0.000 1.033 480 Y CB 1.502 39.977 38.460 0.026 0.000 1.245 480 Y HN -0.100 nan 8.280 nan 0.000 0.455 481 F N -1.434 118.651 119.950 0.225 0.000 2.688 481 F HA 0.665 5.192 4.527 -0.000 0.000 0.308 481 F C -1.500 174.412 175.800 0.188 0.000 1.117 481 F CA -1.072 57.010 58.000 0.138 0.000 0.976 481 F CB 1.146 40.164 39.000 0.030 0.000 1.291 481 F HN 0.236 nan 8.300 nan 0.000 0.439 482 T N 3.115 117.924 114.554 0.425 0.000 2.753 482 T HA 0.302 4.652 4.350 -0.000 0.000 0.297 482 T C -1.330 173.629 174.700 0.430 0.000 0.981 482 T CA -0.192 62.111 62.100 0.338 0.000 0.956 482 T CB 0.070 69.111 68.868 0.288 0.000 0.936 482 T HN 0.583 nan 8.240 nan 0.000 0.463 483 Y N 2.689 123.171 120.300 0.303 0.000 2.335 483 Y HA 0.468 5.018 4.550 -0.000 0.000 0.323 483 Y C 0.615 176.627 175.900 0.186 0.000 1.224 483 Y CA -0.490 57.777 58.100 0.279 0.000 1.241 483 Y CB 1.035 39.688 38.460 0.322 0.000 1.235 483 Y HN 0.515 nan 8.280 nan 0.000 0.492 484 T N 3.597 117.900 114.554 -0.419 0.000 2.895 484 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 484 T C 0.236 174.718 174.700 -0.364 0.000 1.014 484 T CA -0.383 61.556 62.100 -0.268 0.000 1.037 484 T CB 1.232 69.940 68.868 -0.268 0.000 1.006 484 T HN 0.931 nan 8.240 nan 0.000 0.468 485 G N 1.407 110.216 108.800 0.015 0.000 2.651 485 G HA2 0.462 4.422 3.960 -0.000 0.000 0.260 485 G HA3 0.462 4.422 3.960 -0.000 0.000 0.260 485 G C 0.196 174.926 174.900 -0.282 0.000 1.216 485 G CA -0.601 44.506 45.100 0.012 0.000 0.913 485 G HN 0.845 nan 8.290 nan 0.000 0.535 486 S N -1.263 114.322 115.700 -0.191 0.000 2.713 486 S HA 0.862 5.332 4.470 -0.000 0.000 0.283 486 S C 0.590 175.241 174.600 0.084 0.000 1.161 486 S CA 0.347 58.465 58.200 -0.137 0.000 0.999 486 S CB 1.297 64.467 63.200 -0.050 0.000 1.039 486 S HN 2.516 nan 8.310 nan 0.000 0.548 487 G N -0.140 108.778 108.800 0.195 0.000 2.548 487 G HA2 0.383 4.343 3.960 -0.000 0.000 0.208 487 G HA3 0.383 4.343 3.960 -0.000 0.000 0.208 487 G C 0.615 175.591 174.900 0.127 0.000 1.308 487 G CA 0.219 45.398 45.100 0.131 0.000 0.924 487 G HN 2.460 nan 8.290 nan 0.000 0.540 488 G N -1.226 107.604 108.800 0.051 0.000 2.160 488 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.251 488 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.251 488 G C 0.314 175.155 174.900 -0.098 0.000 1.008 488 G CA 1.816 46.903 45.100 -0.023 0.000 0.724 488 G HN 1.127 nan 8.290 nan 0.000 0.514 489 R N -0.454 120.010 120.500 -0.060 0.000 2.795 489 R HA 0.495 4.835 4.340 -0.000 0.000 0.275 489 R C -1.522 174.735 176.300 -0.072 0.000 0.981 489 R CA -1.006 55.043 56.100 -0.085 0.000 0.917 489 R CB 1.491 31.756 30.300 -0.059 0.000 1.202 489 R HN 0.105 nan 8.270 nan 0.000 0.469 490 D N 3.017 123.369 120.400 -0.081 0.000 2.412 490 D HA 0.164 4.804 4.640 -0.000 0.000 0.224 490 D C 0.229 176.504 176.300 -0.042 0.000 1.093 490 D CA -0.175 53.790 54.000 -0.059 0.000 0.850 490 D CB 1.074 41.837 40.800 -0.063 0.000 1.046 490 D HN 0.453 nan 8.370 nan 0.000 0.507 491 L N 2.636 123.841 121.223 -0.030 0.000 2.700 491 L HA 0.077 4.417 4.340 -0.000 0.000 0.234 491 L C 1.063 177.922 176.870 -0.017 0.000 1.156 491 L CA -0.264 54.562 54.840 -0.023 0.000 0.946 491 L CB -0.119 41.931 42.059 -0.016 0.000 1.216 491 L HN 0.273 nan 8.230 nan 0.000 0.493 492 S N 0.586 116.276 115.700 -0.018 0.000 2.544 492 S HA 0.327 4.797 4.470 -0.000 0.000 0.290 492 S C 1.096 175.690 174.600 -0.011 0.000 1.276 492 S CA 0.436 58.628 58.200 -0.013 0.000 1.075 492 S CB 0.888 64.081 63.200 -0.013 0.000 0.849 492 S HN 0.554 nan 8.310 nan 0.000 0.494 493 G N 2.317 111.112 108.800 -0.008 0.000 2.151 493 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.140 493 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.140 493 G C 0.143 175.040 174.900 -0.006 0.000 1.020 493 G CA -0.193 44.903 45.100 -0.007 0.000 0.688 493 G HN 1.489 nan 8.290 nan 0.000 0.500 494 N N -1.493 117.203 118.700 -0.006 0.000 2.738 494 N HA -0.028 4.712 4.740 -0.000 0.000 0.249 494 N C 0.425 175.933 175.510 -0.004 0.000 1.047 494 N CA 2.745 55.792 53.050 -0.004 0.000 0.707 494 N CB -1.426 37.060 38.487 -0.002 0.000 0.937 494 N HN 1.720 nan 8.380 nan 0.000 0.545 495 K N 0.128 120.524 120.400 -0.007 0.000 2.132 495 K HA 0.719 5.039 4.320 -0.000 0.000 0.241 495 K C 1.018 177.614 176.600 -0.008 0.000 1.000 495 K CA -0.184 56.097 56.287 -0.009 0.000 0.911 495 K CB 0.529 33.020 32.500 -0.015 0.000 1.093 495 K HN 0.262 nan 8.250 nan 0.000 0.460 496 R N -0.539 119.956 120.500 -0.008 0.000 2.469 496 R HA 0.230 4.570 4.340 -0.000 0.000 0.250 496 R C -0.354 175.941 176.300 -0.008 0.000 0.909 496 R CA 0.257 56.355 56.100 -0.004 0.000 1.050 496 R CB 0.905 31.206 30.300 0.002 0.000 1.256 496 R HN 0.766 nan 8.270 nan 0.000 0.550 497 T N -0.210 114.329 114.554 -0.025 0.000 2.840 497 T HA 0.779 5.129 4.350 -0.000 0.000 0.317 497 T C -1.371 173.286 174.700 -0.073 0.000 1.401 497 T CA -0.326 61.739 62.100 -0.058 0.000 1.028 497 T CB 2.430 71.261 68.868 -0.062 0.000 1.317 497 T HN 0.184 nan 8.240 nan 0.000 0.495 498 A N 0.326 123.076 122.820 -0.117 0.000 2.483 498 A HA 0.878 5.198 4.320 -0.000 0.000 0.294 498 A C -0.277 177.222 177.584 -0.142 0.000 1.077 498 A CA -0.318 51.658 52.037 -0.102 0.000 0.633 498 A CB 0.328 19.281 19.000 -0.077 0.000 1.318 498 A HN 1.223 nan 8.150 nan 0.000 0.455 499 G N -0.453 108.286 108.800 -0.101 0.000 2.528 499 G HA2 0.515 4.475 3.960 -0.000 0.000 0.289 499 G HA3 0.515 4.475 3.960 -0.000 0.000 0.289 499 G C -0.622 174.220 174.900 -0.096 0.000 1.192 499 G CA -0.351 44.693 45.100 -0.093 0.000 0.921 499 G HN 0.581 nan 8.290 nan 0.000 0.512 500 Q N -0.274 119.491 119.800 -0.058 0.000 2.311 500 Q HA 0.186 4.526 4.340 -0.000 0.000 0.272 500 Q C 0.893 176.762 176.000 -0.218 0.000 1.012 500 Q CA 0.309 56.064 55.803 -0.081 0.000 0.891 500 Q CB 1.332 30.116 28.738 0.077 0.000 1.201 500 Q HN 0.647 nan 8.270 nan 0.000 0.391 501 S N -0.642 114.731 115.700 -0.546 0.000 2.787 501 S HA 0.276 4.746 4.470 -0.000 0.000 0.255 501 S C 0.190 173.978 174.600 -1.353 0.000 1.051 501 S CA 0.068 57.798 58.200 -0.783 0.000 1.124 501 S CB 0.444 63.464 63.200 -0.300 0.000 1.104 501 S HN 0.515 nan 8.310 nan 0.000 0.623 502 S N 0.234 115.156 115.700 -1.296 0.000 2.611 502 S HA 0.584 5.054 4.470 -0.000 0.000 0.268 502 S C -2.108 172.297 174.600 -0.323 0.000 1.156 502 S CA -0.886 56.861 58.200 -0.754 0.000 0.817 502 S CB 0.656 63.675 63.200 -0.301 0.000 1.122 502 S HN -0.001 nan 8.310 nan 0.000 0.466 503 D N 1.589 121.990 120.400 0.001 0.000 2.372 503 D HA 0.282 4.922 4.640 -0.000 0.000 0.243 503 D C 0.088 176.438 176.300 0.082 0.000 1.121 503 D CA 0.202 54.263 54.000 0.103 0.000 0.898 503 D CB 0.440 41.315 40.800 0.126 0.000 1.202 503 D HN 0.462 nan 8.370 nan 0.000 0.428 504 Q N 1.104 120.978 119.800 0.124 0.000 2.260 504 Q HA 0.387 4.727 4.340 -0.000 0.000 0.238 504 Q C -0.216 175.983 176.000 0.331 0.000 0.948 504 Q CA -0.337 55.592 55.803 0.210 0.000 0.895 504 Q CB 1.392 30.295 28.738 0.275 0.000 1.218 504 Q HN 0.188 nan 8.270 nan 0.000 0.470 505 K N 0.888 121.477 120.400 0.316 0.000 2.328 505 K HA 0.335 4.655 4.320 -0.000 0.000 0.246 505 K C -0.985 175.669 176.600 0.091 0.000 0.955 505 K CA -0.935 55.529 56.287 0.296 0.000 0.817 505 K CB 1.317 33.903 32.500 0.144 0.000 1.208 505 K HN 0.255 nan 8.250 nan 0.000 0.432 506 L N 2.823 124.007 121.223 -0.066 0.000 2.437 506 L HA 0.135 4.475 4.340 -0.000 0.000 0.243 506 L C -0.640 176.094 176.870 -0.226 0.000 1.346 506 L CA 0.641 55.187 54.840 -0.489 0.000 1.233 506 L CB -1.044 40.622 42.059 -0.654 0.000 1.436 506 L HN 0.757 nan 8.230 nan 0.000 0.416 507 T N -1.865 112.603 114.554 -0.143 0.000 2.883 507 T HA 0.615 4.965 4.350 -0.000 0.000 0.296 507 T C 0.438 175.090 174.700 -0.080 0.000 1.117 507 T CA -0.534 61.514 62.100 -0.086 0.000 1.006 507 T CB 1.729 70.578 68.868 -0.032 0.000 1.191 507 T HN 0.295 nan 8.240 nan 0.000 0.508 508 N N 1.488 120.149 118.700 -0.064 0.000 1.241 508 N HA -0.264 4.476 4.740 -0.000 0.000 0.135 508 N C 0.998 176.460 175.510 -0.080 0.000 0.723 508 N CA 1.640 54.657 53.050 -0.055 0.000 0.950 508 N CB -1.525 36.943 38.487 -0.031 0.000 1.215 508 N HN 0.769 nan 8.380 nan 0.000 0.520 509 N N 1.655 120.315 118.700 -0.068 0.000 2.120 509 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 509 N C 1.155 176.577 175.510 -0.145 0.000 1.024 509 N CA 1.303 54.298 53.050 -0.091 0.000 0.852 509 N CB -0.678 37.777 38.487 -0.053 0.000 1.003 509 N HN 0.429 nan 8.380 nan 0.000 0.424 510 N N 1.000 119.626 118.700 -0.124 0.000 2.149 510 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 510 N C 1.747 177.127 175.510 -0.216 0.000 1.019 510 N CA 0.674 53.647 53.050 -0.129 0.000 0.857 510 N CB -0.279 38.150 38.487 -0.097 0.000 0.997 510 N HN 0.362 nan 8.380 nan 0.000 0.426 511 R N 0.504 120.867 120.500 -0.228 0.000 2.090 511 R HA 0.088 4.428 4.340 -0.000 0.000 0.228 511 R C 1.971 178.139 176.300 -0.221 0.000 1.110 511 R CA 1.050 57.002 56.100 -0.248 0.000 0.973 511 R CB -0.139 30.053 30.300 -0.180 0.000 0.869 511 R HN 0.183 nan 8.270 nan 0.000 0.440 512 A N 1.022 123.726 122.820 -0.194 0.000 1.908 512 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 512 A C 1.972 179.417 177.584 -0.231 0.000 1.181 512 A CA 1.187 53.105 52.037 -0.199 0.000 0.627 512 A CB -0.534 18.344 19.000 -0.203 0.000 0.818 512 A HN 0.357 nan 8.150 nan 0.000 0.445 513 L N -0.508 120.545 121.223 -0.284 0.000 2.156 513 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 513 L C 2.607 179.328 176.870 -0.249 0.000 1.095 513 L CA 1.874 56.512 54.840 -0.336 0.000 0.770 513 L CB -0.733 40.937 42.059 -0.649 0.000 0.914 513 L HN 0.331 nan 8.230 nan 0.000 0.439 514 A N -0.795 121.848 122.820 -0.296 0.000 2.015 514 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 514 A C 2.204 179.618 177.584 -0.284 0.000 1.163 514 A CA 1.487 53.172 52.037 -0.586 0.000 0.646 514 A CB -0.746 17.595 19.000 -1.098 0.000 0.806 514 A HN 0.479 nan 8.150 nan 0.000 0.448 515 L N -0.474 120.636 121.223 -0.188 0.000 2.201 515 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 515 L C 1.995 178.832 176.870 -0.056 0.000 1.105 515 L CA 1.081 55.862 54.840 -0.098 0.000 0.775 515 L CB -0.587 41.416 42.059 -0.094 0.000 0.913 515 L HN 0.361 nan 8.230 nan 0.000 0.440 516 N N -0.697 117.974 118.700 -0.050 0.000 2.223 516 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 516 N C 0.793 176.340 175.510 0.062 0.000 1.016 516 N CA 0.483 53.527 53.050 -0.010 0.000 0.863 516 N CB -0.354 38.139 38.487 0.010 0.000 0.983 516 N HN 0.255 nan 8.380 nan 0.000 0.429 517 C N 2.152 121.525 119.300 0.122 0.000 2.634 517 C HA -0.049 4.411 4.460 -0.000 0.000 0.418 517 C C 0.831 175.937 174.990 0.194 0.000 1.373 517 C CA -0.701 58.456 59.018 0.233 0.000 1.756 517 C CB -1.087 26.891 27.740 0.397 0.000 2.589 517 C HN 0.473 nan 8.230 nan 0.000 0.602 518 H N 4.717 123.857 119.070 0.116 0.000 3.392 518 H HA 0.310 4.866 4.556 -0.000 0.000 0.253 518 H C 0.083 175.460 175.328 0.083 0.000 1.682 518 H CA 1.141 57.230 56.048 0.067 0.000 1.535 518 H CB -0.265 29.524 29.762 0.045 0.000 1.823 518 H HN 0.820 nan 8.280 nan 0.000 0.576 519 S N 4.470 120.153 115.700 -0.028 0.000 2.622 519 S HA 0.283 4.753 4.470 -0.000 0.000 0.275 519 S C -2.991 171.617 174.600 0.013 0.000 1.112 519 S CA -1.037 57.164 58.200 0.002 0.000 0.837 519 S CB 1.030 64.292 63.200 0.103 0.000 1.082 519 S HN 0.378 nan 8.310 nan 0.000 0.456 520 P HA 0.351 nan 4.420 nan 0.000 0.272 520 P C -0.475 176.872 177.300 0.078 0.000 1.223 520 P CA -0.483 62.628 63.100 0.018 0.000 0.784 520 P CB 0.207 31.911 31.700 0.008 0.000 0.923 521 I N 2.624 123.235 120.570 0.067 0.000 2.775 521 I HA 0.036 4.206 4.170 -0.000 0.000 0.290 521 I C 0.071 176.263 176.117 0.124 0.000 1.203 521 I CA 0.731 62.095 61.300 0.106 0.000 1.433 521 I CB -0.320 37.693 38.000 0.021 0.000 1.354 521 I HN 0.253 nan 8.210 nan 0.000 0.579 522 N N 5.521 124.344 118.700 0.204 0.000 2.480 522 N HA 0.117 4.857 4.740 -0.000 0.000 0.289 522 N C 0.327 175.959 175.510 0.204 0.000 1.073 522 N CA -0.385 52.757 53.050 0.154 0.000 0.885 522 N CB 1.540 40.089 38.487 0.104 0.000 1.421 522 N HN 0.623 nan 8.380 nan 0.000 0.503 523 E N 2.352 122.652 120.200 0.166 0.000 2.331 523 E HA -0.090 4.260 4.350 -0.000 0.000 0.199 523 E C 0.212 177.044 176.600 0.387 0.000 1.008 523 E CA 1.569 58.104 56.400 0.224 0.000 0.843 523 E CB 0.231 30.027 29.700 0.160 0.000 0.761 523 E HN 0.547 nan 8.360 nan 0.000 0.507 524 K N -0.963 119.616 120.400 0.298 0.000 2.399 524 K HA 0.349 4.669 4.320 -0.000 0.000 0.204 524 K C 0.018 176.778 176.600 0.267 0.000 1.023 524 K CA 0.288 56.732 56.287 0.262 0.000 1.127 524 K CB 1.146 33.722 32.500 0.126 0.000 0.856 524 K HN 0.155 nan 8.250 nan 0.000 0.514 525 G N 0.744 109.753 108.800 0.347 0.000 2.619 525 G HA2 0.190 4.150 3.960 -0.000 0.000 0.686 525 G HA3 0.190 4.150 3.960 -0.000 0.000 0.686 525 G C -1.221 173.505 174.900 -0.290 0.000 1.256 525 G CA -0.678 44.457 45.100 0.059 0.000 0.826 525 G HN 0.313 nan 8.290 nan 0.000 0.619 526 A N -0.001 122.342 122.820 -0.795 0.000 2.610 526 A HA 0.918 5.238 4.320 -0.000 0.000 0.291 526 A C -0.512 176.895 177.584 -0.295 0.000 1.086 526 A CA 0.472 52.255 52.037 -0.423 0.000 0.677 526 A CB 1.829 20.690 19.000 -0.231 0.000 1.278 526 A HN 1.431 nan 8.150 nan 0.000 0.414 527 E N 0.265 120.423 120.200 -0.071 0.000 2.277 527 E HA 0.704 5.054 4.350 -0.000 0.000 0.266 527 E C -0.220 176.446 176.600 0.110 0.000 0.901 527 E CA -0.705 55.714 56.400 0.031 0.000 0.782 527 E CB 2.058 31.769 29.700 0.019 0.000 1.228 527 E HN 1.107 nan 8.360 nan 0.000 0.424 528 A N 2.467 125.395 122.820 0.179 0.000 2.302 528 A HA 0.214 4.534 4.320 -0.000 0.000 0.285 528 A C -0.156 177.561 177.584 0.222 0.000 1.105 528 A CA -0.337 51.846 52.037 0.243 0.000 0.816 528 A CB 0.863 20.055 19.000 0.319 0.000 1.067 528 A HN 0.631 nan 8.150 nan 0.000 0.489 529 E N 1.643 122.014 120.200 0.285 0.000 2.261 529 E HA 0.286 4.636 4.350 -0.000 0.000 0.239 529 E C -1.305 175.349 176.600 0.091 0.000 0.991 529 E CA -0.143 56.388 56.400 0.219 0.000 0.847 529 E CB 0.038 29.892 29.700 0.257 0.000 1.223 529 E HN 0.690 nan 8.360 nan 0.000 0.446 530 D N 3.911 124.332 120.400 0.035 0.000 3.992 530 D HA -0.156 4.484 4.640 -0.000 0.000 0.250 530 D C 0.822 176.994 176.300 -0.214 0.000 1.040 530 D CA 0.719 54.630 54.000 -0.148 0.000 1.125 530 D CB -1.076 39.539 40.800 -0.308 0.000 0.900 530 D HN 0.635 nan 8.370 nan 0.000 0.410 531 W N 3.380 124.654 121.300 -0.044 0.000 2.341 531 W HA -0.153 4.507 4.660 -0.000 0.000 0.283 531 W C 1.423 177.920 176.519 -0.038 0.000 1.215 531 W CA 1.062 58.407 57.345 0.001 0.000 1.211 531 W CB -0.912 28.570 29.460 0.036 0.000 1.131 531 W HN 0.351 nan 8.180 nan 0.000 0.552 532 R N 0.827 120.705 120.500 -1.038 0.000 2.189 532 R HA -0.092 4.248 4.340 -0.000 0.000 0.223 532 R C 2.146 178.179 176.300 -0.445 0.000 1.092 532 R CA 1.347 56.888 56.100 -0.931 0.000 0.989 532 R CB -0.273 29.415 30.300 -1.020 0.000 0.876 532 R HN 0.412 nan 8.270 nan 0.000 0.457 533 Q N -0.152 119.408 119.800 -0.400 0.000 2.403 533 Q HA 0.086 4.426 4.340 -0.000 0.000 0.203 533 Q C 0.743 176.719 176.000 -0.041 0.000 0.932 533 Q CA -0.080 55.558 55.803 -0.274 0.000 0.945 533 Q CB 0.841 29.285 28.738 -0.491 0.000 1.045 533 Q HN 0.236 nan 8.270 nan 0.000 0.511 534 G N 1.232 110.036 108.800 0.007 0.000 2.634 534 G HA2 0.086 4.046 3.960 -0.000 0.000 0.255 534 G HA3 0.086 4.046 3.960 -0.000 0.000 0.255 534 G C -0.404 174.487 174.900 -0.014 0.000 1.205 534 G CA -0.563 44.593 45.100 0.093 0.000 0.884 534 G HN 0.065 nan 8.290 nan 0.000 0.549 535 K N 1.691 122.044 120.400 -0.078 0.000 2.401 535 K HA 0.166 4.486 4.320 -0.000 0.000 0.278 535 K C -2.169 174.417 176.600 -0.024 0.000 1.018 535 K CA -1.072 55.087 56.287 -0.213 0.000 0.981 535 K CB 0.921 33.137 32.500 -0.474 0.000 0.933 535 K HN 0.325 nan 8.250 nan 0.000 0.477 536 P HA 0.050 nan 4.420 nan 0.000 0.275 536 P C -0.715 176.728 177.300 0.238 0.000 1.228 536 P CA -0.277 62.913 63.100 0.149 0.000 0.786 536 P CB 0.859 32.643 31.700 0.140 0.000 0.927 537 V N 4.313 124.359 119.914 0.221 0.000 2.483 537 V HA 0.342 4.462 4.120 -0.000 0.000 0.297 537 V C 0.730 176.986 176.094 0.270 0.000 1.027 537 V CA -0.816 61.606 62.300 0.203 0.000 0.855 537 V CB 1.471 33.366 31.823 0.120 0.000 0.995 537 V HN 0.458 nan 8.190 nan 0.000 0.424 538 R N 2.846 123.518 120.500 0.286 0.000 2.316 538 R HA 0.492 4.832 4.340 -0.000 0.000 0.314 538 R C -0.837 175.668 176.300 0.342 0.000 1.069 538 R CA -0.242 56.106 56.100 0.414 0.000 0.959 538 R CB 1.232 31.743 30.300 0.352 0.000 0.987 538 R HN 0.525 nan 8.270 nan 0.000 0.446 539 V N 4.775 124.914 119.914 0.373 0.000 2.398 539 V HA 0.285 4.405 4.120 -0.000 0.000 0.286 539 V C -0.077 176.131 176.094 0.190 0.000 1.026 539 V CA -0.692 61.695 62.300 0.145 0.000 0.868 539 V CB 1.913 33.698 31.823 -0.064 0.000 0.982 539 V HN 0.432 nan 8.190 nan 0.000 0.443 540 V N 6.059 126.013 119.914 0.067 0.000 2.495 540 V HA 0.534 4.654 4.120 -0.000 0.000 0.298 540 V C 0.045 176.133 176.094 -0.010 0.000 1.031 540 V CA -0.798 61.568 62.300 0.109 0.000 0.871 540 V CB 1.915 33.778 31.823 0.067 0.000 0.988 540 V HN 0.776 nan 8.190 nan 0.000 0.432 541 R N 3.409 123.937 120.500 0.045 0.000 2.338 541 R HA 0.401 4.741 4.340 -0.000 0.000 0.317 541 R C -0.398 175.922 176.300 0.035 0.000 0.968 541 R CA -0.506 55.592 56.100 -0.004 0.000 0.849 541 R CB 1.376 31.684 30.300 0.013 0.000 1.128 541 R HN 0.734 nan 8.270 nan 0.000 0.448 542 N N 3.004 121.709 118.700 0.008 0.000 2.466 542 N HA 0.053 4.793 4.740 -0.000 0.000 0.294 542 N C 0.944 176.461 175.510 0.012 0.000 1.129 542 N CA -0.411 52.651 53.050 0.020 0.000 0.931 542 N CB 1.395 39.891 38.487 0.016 0.000 1.193 542 N HN 0.483 nan 8.380 nan 0.000 0.500 543 M N 2.537 122.143 119.600 0.009 0.000 2.279 543 M HA 0.018 4.498 4.480 -0.000 0.000 0.264 543 M C 1.138 177.435 176.300 -0.005 0.000 1.062 543 M CA 1.511 56.811 55.300 -0.000 0.000 1.099 543 M CB -0.399 32.197 32.600 -0.006 0.000 1.394 543 M HN 0.395 nan 8.290 nan 0.000 0.426 544 K N 0.731 121.133 120.400 0.003 0.000 2.442 544 K HA 0.038 4.358 4.320 -0.000 0.000 0.198 544 K C 1.946 178.546 176.600 -0.001 0.000 1.044 544 K CA 1.000 57.289 56.287 0.002 0.000 0.948 544 K CB -0.571 31.941 32.500 0.021 0.000 0.762 544 K HN 0.675 nan 8.250 nan 0.000 0.472 545 G N 0.594 109.396 108.800 0.004 0.000 2.712 545 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.212 545 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.212 545 G C 1.327 176.222 174.900 -0.008 0.000 1.142 545 G CA 0.360 45.469 45.100 0.015 0.000 0.789 545 G HN 0.368 nan 8.290 nan 0.000 0.535 546 G N 0.469 109.248 108.800 -0.034 0.000 2.559 546 G HA2 0.121 4.081 3.960 -0.000 0.000 0.216 546 G HA3 0.121 4.081 3.960 -0.000 0.000 0.216 546 G C 1.695 176.529 174.900 -0.110 0.000 1.126 546 G CA 1.410 46.476 45.100 -0.056 0.000 0.778 546 G HN 0.660 nan 8.290 nan 0.000 0.543 547 K N 0.130 120.419 120.400 -0.184 0.000 2.362 547 K HA -0.018 4.302 4.320 -0.000 0.000 0.200 547 K C 1.444 177.676 176.600 -0.613 0.000 1.046 547 K CA 1.299 57.346 56.287 -0.399 0.000 0.952 547 K CB -0.492 31.706 32.500 -0.503 0.000 0.753 547 K HN 0.598 nan 8.250 nan 0.000 0.466 548 H N -1.717 117.351 119.070 -0.003 0.000 2.985 548 H HA 0.313 4.869 4.556 -0.000 0.000 0.246 548 H C -0.970 174.360 175.328 0.004 0.000 1.181 548 H CA 0.093 56.142 56.048 0.003 0.000 0.972 548 H CB 0.479 30.249 29.762 0.013 0.000 2.016 548 H HN 0.301 nan 8.280 nan 0.000 0.672 549 S N 1.167 116.896 115.700 0.048 0.000 2.562 549 S HA 0.199 4.669 4.470 -0.000 0.000 0.274 549 S C 0.520 175.071 174.600 -0.081 0.000 1.160 549 S CA -0.805 57.411 58.200 0.026 0.000 0.933 549 S CB 1.561 64.800 63.200 0.065 0.000 1.100 549 S HN 0.482 nan 8.310 nan 0.000 0.468 550 K N 2.669 122.933 120.400 -0.228 0.000 2.444 550 K HA 0.120 4.440 4.320 -0.000 0.000 0.193 550 K C 0.029 176.314 176.600 -0.524 0.000 1.024 550 K CA 0.582 56.642 56.287 -0.377 0.000 1.077 550 K CB -0.223 32.000 32.500 -0.462 0.000 0.833 550 K HN 0.651 nan 8.250 nan 0.000 0.517 551 Y N 1.166 121.331 120.300 -0.226 0.000 2.478 551 Y HA 0.321 4.871 4.550 -0.000 0.000 0.261 551 Y C 1.104 176.904 175.900 -0.166 0.000 1.127 551 Y CA -0.384 57.502 58.100 -0.356 0.000 1.288 551 Y CB 0.196 38.233 38.460 -0.705 0.000 1.084 551 Y HN 0.109 nan 8.280 nan 0.000 0.530 552 A N 2.891 125.710 122.820 -0.003 0.000 2.462 552 A HA 0.272 4.592 4.320 -0.000 0.000 0.243 552 A C -1.954 175.647 177.584 0.029 0.000 1.076 552 A CA -1.203 50.841 52.037 0.012 0.000 0.773 552 A CB -0.397 18.598 19.000 -0.009 0.000 1.010 552 A HN 0.036 nan 8.150 nan 0.000 0.493 553 P HA 0.214 nan 4.420 nan 0.000 0.274 553 P C 0.577 177.888 177.300 0.019 0.000 1.260 553 P CA 0.413 63.542 63.100 0.048 0.000 0.793 553 P CB 0.931 32.663 31.700 0.052 0.000 1.048 554 A N -0.223 122.606 122.820 0.016 0.000 1.975 554 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 554 A C 1.034 178.618 177.584 0.001 0.000 1.170 554 A CA 1.089 53.129 52.037 0.006 0.000 0.656 554 A CB -0.397 18.610 19.000 0.011 0.000 0.821 554 A HN 0.706 nan 8.150 nan 0.000 0.449 555 E N -2.224 117.973 120.200 -0.004 0.000 2.340 555 E HA 0.461 4.811 4.350 -0.000 0.000 0.273 555 E C 0.575 177.143 176.600 -0.053 0.000 0.891 555 E CA -0.264 56.121 56.400 -0.025 0.000 0.757 555 E CB 1.483 31.175 29.700 -0.014 0.000 1.231 555 E HN 0.667 nan 8.360 nan 0.000 0.439 556 G N 3.304 112.049 108.800 -0.091 0.000 2.594 556 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.297 556 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.297 556 G C -0.390 174.504 174.900 -0.009 0.000 1.273 556 G CA 0.228 45.263 45.100 -0.107 0.000 0.974 556 G HN 0.676 nan 8.290 nan 0.000 0.552 557 N N 0.545 119.280 118.700 0.059 0.000 2.319 557 N HA 0.593 5.333 4.740 -0.000 0.000 0.305 557 N C -0.302 175.352 175.510 0.240 0.000 1.103 557 N CA -0.568 52.584 53.050 0.169 0.000 0.815 557 N CB 2.278 40.908 38.487 0.239 0.000 1.288 557 N HN 0.728 nan 8.380 nan 0.000 0.493 558 R N 1.542 122.185 120.500 0.238 0.000 2.574 558 R HA 0.178 4.518 4.340 -0.000 0.000 0.288 558 R C -1.522 174.979 176.300 0.335 0.000 1.004 558 R CA -0.648 55.587 56.100 0.225 0.000 0.895 558 R CB 1.279 31.659 30.300 0.133 0.000 1.191 558 R HN 0.533 nan 8.270 nan 0.000 0.444 559 Y N 4.260 124.716 120.300 0.260 0.000 2.486 559 Y HA 0.159 4.709 4.550 -0.000 0.000 0.348 559 Y C -0.195 175.830 175.900 0.208 0.000 1.000 559 Y CA -0.169 58.100 58.100 0.282 0.000 1.253 559 Y CB 0.986 39.659 38.460 0.355 0.000 1.140 559 Y HN 0.660 nan 8.280 nan 0.000 0.526 560 D N 4.194 124.511 120.400 -0.139 0.000 2.349 560 D HA 0.291 4.931 4.640 -0.000 0.000 0.214 560 D C 0.996 177.139 176.300 -0.263 0.000 1.063 560 D CA 1.171 55.118 54.000 -0.087 0.000 0.847 560 D CB 0.223 41.197 40.800 0.290 0.000 0.933 560 D HN 0.906 nan 8.370 nan 0.000 0.513 561 G N 0.370 108.651 108.800 -0.866 0.000 2.466 561 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.316 561 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.316 561 G C -0.949 173.992 174.900 0.069 0.000 1.270 561 G CA -0.942 43.868 45.100 -0.484 0.000 0.982 561 G HN 0.010 nan 8.290 nan 0.000 0.506 562 I N 0.850 121.499 120.570 0.131 0.000 2.395 562 I HA 0.553 4.723 4.170 -0.000 0.000 0.289 562 I C 0.109 176.340 176.117 0.190 0.000 1.023 562 I CA -0.336 61.105 61.300 0.236 0.000 1.350 562 I CB 0.408 38.507 38.000 0.164 0.000 1.409 562 I HN 0.517 nan 8.210 nan 0.000 0.507 563 Y N 4.857 125.234 120.300 0.127 0.000 2.602 563 Y HA 0.504 5.054 4.550 -0.000 0.000 0.342 563 Y C 0.179 176.147 175.900 0.113 0.000 1.029 563 Y CA -1.004 57.160 58.100 0.106 0.000 1.080 563 Y CB 2.222 40.728 38.460 0.077 0.000 1.284 563 Y HN 0.329 nan 8.280 nan 0.000 0.485 564 K N 1.122 121.709 120.400 0.311 0.000 2.375 564 K HA 0.490 4.810 4.320 -0.000 0.000 0.249 564 K C -1.495 175.245 176.600 0.232 0.000 0.942 564 K CA -0.995 55.465 56.287 0.288 0.000 0.806 564 K CB 2.699 35.453 32.500 0.423 0.000 1.227 564 K HN 0.351 nan 8.250 nan 0.000 0.430 565 V N 3.012 123.050 119.914 0.206 0.000 2.405 565 V HA 0.003 4.123 4.120 -0.000 0.000 0.264 565 V C 1.472 177.729 176.094 0.272 0.000 1.048 565 V CA -0.119 62.306 62.300 0.208 0.000 0.966 565 V CB 0.757 32.718 31.823 0.230 0.000 1.015 565 V HN 0.571 nan 8.190 nan 0.000 0.477 566 V N 4.599 124.636 119.914 0.205 0.000 2.591 566 V HA 0.023 4.143 4.120 -0.000 0.000 0.249 566 V C 0.699 176.932 176.094 0.231 0.000 1.053 566 V CA 1.696 64.109 62.300 0.187 0.000 1.068 566 V CB -0.791 31.013 31.823 -0.031 0.000 0.689 566 V HN 1.085 nan 8.190 nan 0.000 0.462 567 K N -0.210 120.365 120.400 0.291 0.000 2.736 567 K HA 0.466 4.786 4.320 -0.000 0.000 0.290 567 K C -1.546 175.333 176.600 0.466 0.000 1.033 567 K CA -0.954 55.519 56.287 0.309 0.000 0.852 567 K CB 1.218 33.833 32.500 0.192 0.000 1.494 567 K HN 0.100 nan 8.250 nan 0.000 0.378 568 Y N -1.767 118.721 120.300 0.314 0.000 2.571 568 Y HA 0.870 5.420 4.550 -0.000 0.000 0.341 568 Y C -1.679 174.429 175.900 0.346 0.000 1.076 568 Y CA -1.036 57.118 58.100 0.091 0.000 1.029 568 Y CB 1.457 39.742 38.460 -0.292 0.000 1.308 568 Y HN 0.999 nan 8.280 nan 0.000 0.461 569 W N 1.225 122.588 121.300 0.103 0.000 3.059 569 W HA 0.894 5.554 4.660 -0.000 0.000 0.329 569 W C -3.588 172.792 176.519 -0.232 0.000 1.246 569 W CA -2.060 55.291 57.345 0.010 0.000 1.190 569 W CB 1.216 30.616 29.460 -0.101 0.000 1.423 569 W HN 0.494 nan 8.180 nan 0.000 0.571 570 P HA 0.536 nan 4.420 nan 0.000 0.292 570 P C -1.398 175.721 177.300 -0.302 0.000 1.300 570 P CA -0.280 62.260 63.100 -0.933 0.000 0.900 570 P CB 2.871 33.678 31.700 -1.489 0.000 1.139 571 E N 0.165 120.201 120.200 -0.273 0.000 2.417 571 E HA 0.335 4.685 4.350 -0.000 0.000 0.280 571 E C -1.069 175.481 176.600 -0.083 0.000 1.112 571 E CA -1.148 55.208 56.400 -0.073 0.000 0.863 571 E CB 0.637 30.409 29.700 0.121 0.000 1.346 571 E HN 0.185 nan 8.360 nan 0.000 0.443 572 R N 0.911 121.387 120.500 -0.040 0.000 2.389 572 R HA 0.392 4.732 4.340 -0.000 0.000 0.295 572 R C 0.447 176.743 176.300 -0.007 0.000 1.075 572 R CA 0.330 56.411 56.100 -0.031 0.000 1.005 572 R CB 1.089 31.362 30.300 -0.045 0.000 0.987 572 R HN 0.632 nan 8.270 nan 0.000 0.452 573 G N 1.289 110.096 108.800 0.011 0.000 2.525 573 G HA2 0.068 4.028 3.960 -0.000 0.000 0.287 573 G HA3 0.068 4.028 3.960 -0.000 0.000 0.287 573 G C 0.460 175.370 174.900 0.017 0.000 1.350 573 G CA -0.572 44.544 45.100 0.027 0.000 1.039 573 G HN 0.497 nan 8.290 nan 0.000 0.513 574 K N -0.468 119.944 120.400 0.020 0.000 2.152 574 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 574 K C 2.675 179.275 176.600 0.000 0.000 1.048 574 K CA 1.686 57.975 56.287 0.004 0.000 0.933 574 K CB -0.082 32.417 32.500 -0.001 0.000 0.721 574 K HN 0.434 nan 8.250 nan 0.000 0.447 575 S N -0.779 114.940 115.700 0.033 0.000 2.561 575 S HA 0.083 4.553 4.470 -0.000 0.000 0.225 575 S C 1.514 176.069 174.600 -0.076 0.000 0.977 575 S CA 0.547 58.777 58.200 0.050 0.000 0.926 575 S CB 0.233 63.550 63.200 0.195 0.000 0.769 575 S HN 0.475 nan 8.310 nan 0.000 0.533 576 G N 0.085 108.818 108.800 -0.113 0.000 2.234 576 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.235 576 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.235 576 G C -0.080 174.615 174.900 -0.342 0.000 0.997 576 G CA -0.008 44.935 45.100 -0.262 0.000 0.623 576 G HN 0.480 nan 8.290 nan 0.000 0.514 577 F N 0.381 120.322 119.950 -0.016 0.000 2.370 577 F HA 0.717 5.244 4.527 -0.000 0.000 0.324 577 F C 0.792 176.572 175.800 -0.034 0.000 1.116 577 F CA -1.022 56.967 58.000 -0.017 0.000 1.123 577 F CB 0.996 39.993 39.000 -0.004 0.000 1.238 577 F HN 0.112 nan 8.300 nan 0.000 0.536 578 L N 3.166 124.489 121.223 0.167 0.000 2.416 578 L HA 0.499 4.839 4.340 -0.000 0.000 0.272 578 L C -0.484 176.384 176.870 -0.002 0.000 1.161 578 L CA -0.033 54.812 54.840 0.008 0.000 0.845 578 L CB 0.408 42.441 42.059 -0.042 0.000 1.119 578 L HN 0.443 nan 8.230 nan 0.000 0.464 579 V N 1.043 120.895 119.914 -0.103 0.000 3.007 579 V HA 0.565 4.685 4.120 -0.000 0.000 0.311 579 V C -1.135 174.805 176.094 -0.255 0.000 1.120 579 V CA -1.051 61.209 62.300 -0.067 0.000 0.980 579 V CB 1.382 33.212 31.823 0.012 0.000 1.033 579 V HN 0.796 nan 8.190 nan 0.000 0.429 580 W N 1.726 122.965 121.300 -0.102 0.000 2.365 580 W HA 0.769 5.429 4.660 -0.000 0.000 0.316 580 W C 0.525 176.809 176.519 -0.393 0.000 1.164 580 W CA -0.261 56.936 57.345 -0.247 0.000 1.204 580 W CB 1.512 30.893 29.460 -0.132 0.000 1.213 580 W HN 0.495 nan 8.180 nan 0.000 0.539 581 R N 2.915 123.060 120.500 -0.593 0.000 2.670 581 R HA 0.526 4.866 4.340 -0.000 0.000 0.289 581 R C -1.663 174.066 176.300 -0.953 0.000 0.965 581 R CA -1.207 54.425 56.100 -0.779 0.000 0.899 581 R CB 1.972 31.544 30.300 -1.214 0.000 1.173 581 R HN 0.458 nan 8.270 nan 0.000 0.456 582 Y N 1.590 121.751 120.300 -0.231 0.000 2.391 582 Y HA 0.353 4.903 4.550 -0.000 0.000 0.341 582 Y C -0.452 175.479 175.900 0.052 0.000 0.965 582 Y CA -1.188 56.913 58.100 0.002 0.000 1.067 582 Y CB 1.862 40.375 38.460 0.088 0.000 1.199 582 Y HN 0.331 nan 8.280 nan 0.000 0.450 583 L N 4.858 126.262 121.223 0.302 0.000 2.257 583 L HA 0.585 4.925 4.340 -0.000 0.000 0.290 583 L C -1.543 175.343 176.870 0.026 0.000 1.044 583 L CA -0.301 54.670 54.840 0.218 0.000 0.810 583 L CB 0.276 42.530 42.059 0.324 0.000 1.193 583 L HN 0.579 nan 8.230 nan 0.000 0.425 584 L N 5.445 126.495 121.223 -0.288 0.000 2.334 584 L HA 0.666 5.006 4.340 -0.000 0.000 0.273 584 L C -0.196 176.510 176.870 -0.273 0.000 1.013 584 L CA -0.351 54.248 54.840 -0.402 0.000 0.816 584 L CB 1.740 43.222 42.059 -0.962 0.000 1.278 584 L HN 0.627 nan 8.230 nan 0.000 0.431 585 R N 1.794 122.203 120.500 -0.152 0.000 2.628 585 R HA 0.510 4.850 4.340 -0.000 0.000 0.288 585 R C -0.773 175.382 176.300 -0.241 0.000 0.980 585 R CA -0.882 54.977 56.100 -0.403 0.000 0.891 585 R CB 1.509 31.223 30.300 -0.977 0.000 1.188 585 R HN 0.580 nan 8.270 nan 0.000 0.450 586 R N 1.865 122.022 120.500 -0.572 0.000 2.491 586 R HA 0.024 4.364 4.340 -0.000 0.000 0.283 586 R C -0.958 175.186 176.300 -0.260 0.000 1.072 586 R CA 0.336 55.909 56.100 -0.879 0.000 1.048 586 R CB 0.571 30.302 30.300 -0.948 0.000 0.983 586 R HN 0.508 nan 8.270 nan 0.000 0.450 587 D N 2.795 123.094 120.400 -0.167 0.000 2.621 587 D HA 0.178 4.818 4.640 -0.000 0.000 0.274 587 D C -1.805 174.455 176.300 -0.066 0.000 1.215 587 D CA -0.243 53.748 54.000 -0.016 0.000 0.810 587 D CB 0.335 41.172 40.800 0.062 0.000 1.248 587 D HN 0.459 nan 8.370 nan 0.000 0.517 588 D N 0.077 120.414 120.400 -0.104 0.000 2.934 588 D HA 0.115 4.755 4.640 -0.000 0.000 0.230 588 D C 1.267 177.519 176.300 -0.079 0.000 1.204 588 D CA -0.284 53.667 54.000 -0.081 0.000 0.873 588 D CB 2.091 42.825 40.800 -0.110 0.000 1.645 588 D HN 0.173 nan 8.370 nan 0.000 0.502 589 T N -0.022 114.502 114.554 -0.051 0.000 2.951 589 T HA -0.005 4.345 4.350 -0.000 0.000 0.268 589 T C 0.772 175.437 174.700 -0.059 0.000 1.073 589 T CA 0.382 62.453 62.100 -0.048 0.000 1.134 589 T CB 0.196 69.047 68.868 -0.029 0.000 0.884 589 T HN 0.204 nan 8.240 nan 0.000 0.479 590 E N 3.223 123.385 120.200 -0.062 0.000 2.398 590 E HA 0.245 4.595 4.350 -0.000 0.000 0.263 590 E C -2.209 174.315 176.600 -0.127 0.000 1.046 590 E CA -2.214 54.141 56.400 -0.076 0.000 0.908 590 E CB 0.447 30.110 29.700 -0.061 0.000 0.963 590 E HN 0.355 nan 8.360 nan 0.000 0.431 591 P HA 0.109 nan 4.420 nan 0.000 0.274 591 P C -0.853 176.262 177.300 -0.309 0.000 1.231 591 P CA -0.355 62.627 63.100 -0.198 0.000 0.790 591 P CB 0.580 32.188 31.700 -0.153 0.000 0.951 592 E N 3.897 123.798 120.200 -0.499 0.000 2.406 592 E HA 0.008 4.358 4.350 -0.000 0.000 0.258 592 E C -1.305 174.858 176.600 -0.730 0.000 1.043 592 E CA -1.070 54.774 56.400 -0.927 0.000 0.929 592 E CB -0.318 28.305 29.700 -1.794 0.000 0.969 592 E HN 0.368 nan 8.360 nan 0.000 0.462 593 P HA -0.187 nan 4.420 nan 0.000 0.222 593 P C 0.388 177.681 177.300 -0.012 0.000 1.142 593 P CA 1.164 64.179 63.100 -0.142 0.000 0.788 593 P CB -0.051 31.643 31.700 -0.009 0.000 0.767 594 W N 0.709 122.054 121.300 0.076 0.000 3.077 594 W HA 0.182 4.842 4.660 -0.000 0.000 0.266 594 W C 0.628 177.195 176.519 0.080 0.000 1.300 594 W CA 0.358 57.759 57.345 0.093 0.000 1.586 594 W CB -1.599 27.968 29.460 0.178 0.000 1.103 594 W HN -0.179 nan 8.180 nan 0.000 0.652 595 T N -1.586 112.870 114.554 -0.164 0.000 2.824 595 T HA 0.324 4.674 4.350 -0.000 0.000 0.277 595 T C 1.142 175.833 174.700 -0.015 0.000 0.975 595 T CA -0.343 61.734 62.100 -0.039 0.000 0.966 595 T CB 1.819 70.588 68.868 -0.165 0.000 1.054 595 T HN 0.036 nan 8.240 nan 0.000 0.533 596 R N 0.770 121.275 120.500 0.008 0.000 2.070 596 R HA -0.103 4.237 4.340 -0.000 0.000 0.233 596 R C 2.376 178.663 176.300 -0.021 0.000 1.137 596 R CA 2.293 58.396 56.100 0.005 0.000 0.945 596 R CB -0.884 29.424 30.300 0.014 0.000 0.845 596 R HN 0.919 nan 8.270 nan 0.000 0.430 597 E N -1.446 118.729 120.200 -0.041 0.000 2.204 597 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 597 E C 1.904 178.460 176.600 -0.072 0.000 0.990 597 E CA 1.086 57.455 56.400 -0.052 0.000 0.821 597 E CB -0.292 29.373 29.700 -0.058 0.000 0.750 597 E HN 0.544 nan 8.360 nan 0.000 0.477 598 G N 2.206 110.941 108.800 -0.108 0.000 2.394 598 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.215 598 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.215 598 G C 1.555 176.415 174.900 -0.066 0.000 1.165 598 G CA 0.680 45.706 45.100 -0.124 0.000 0.784 598 G HN 0.169 nan 8.290 nan 0.000 0.535 599 K N 0.316 120.694 120.400 -0.038 0.000 2.063 599 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 599 K C 1.938 178.530 176.600 -0.014 0.000 1.048 599 K CA 1.709 57.990 56.287 -0.009 0.000 0.928 599 K CB -0.139 32.367 32.500 0.010 0.000 0.713 599 K HN 0.117 nan 8.250 nan 0.000 0.442 600 D N 0.215 120.603 120.400 -0.018 0.000 2.084 600 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 600 D C 2.039 178.327 176.300 -0.020 0.000 0.985 600 D CA 0.994 54.985 54.000 -0.016 0.000 0.826 600 D CB -0.223 40.567 40.800 -0.016 0.000 0.978 600 D HN 0.100 nan 8.370 nan 0.000 0.456 601 R N 0.546 121.028 120.500 -0.030 0.000 2.127 601 R HA -0.077 4.263 4.340 -0.000 0.000 0.238 601 R C 2.026 178.310 176.300 -0.026 0.000 1.134 601 R CA 1.543 57.625 56.100 -0.030 0.000 0.975 601 R CB -0.860 29.414 30.300 -0.043 0.000 0.865 601 R HN 0.083 nan 8.270 nan 0.000 0.447 602 T N 0.720 115.257 114.554 -0.028 0.000 2.777 602 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 602 T C 1.687 176.375 174.700 -0.020 0.000 1.040 602 T CA 0.991 63.075 62.100 -0.026 0.000 1.141 602 T CB -0.079 68.774 68.868 -0.025 0.000 0.868 602 T HN 0.164 nan 8.240 nan 0.000 0.444 603 R N 1.452 121.944 120.500 -0.014 0.000 2.073 603 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 603 R C 2.574 178.869 176.300 -0.009 0.000 1.134 603 R CA 1.336 57.430 56.100 -0.009 0.000 0.952 603 R CB -0.740 29.557 30.300 -0.005 0.000 0.850 603 R HN 0.611 nan 8.270 nan 0.000 0.433 604 Q N 0.537 120.331 119.800 -0.010 0.000 2.077 604 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 604 Q C 2.174 178.169 176.000 -0.008 0.000 0.989 604 Q CA 1.349 57.147 55.803 -0.008 0.000 0.853 604 Q CB -0.294 28.438 28.738 -0.010 0.000 0.907 604 Q HN 0.308 nan 8.270 nan 0.000 0.418 605 L N -0.118 121.098 121.223 -0.011 0.000 2.551 605 L HA 0.041 4.381 4.340 -0.000 0.000 0.228 605 L C 1.135 177.997 176.870 -0.013 0.000 1.153 605 L CA 0.418 55.252 54.840 -0.011 0.000 0.851 605 L CB -0.627 41.424 42.059 -0.013 0.000 0.959 605 L HN 0.478 nan 8.230 nan 0.000 0.451 606 G N 1.103 109.895 108.800 -0.013 0.000 2.249 606 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 606 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 606 G C 0.168 175.056 174.900 -0.020 0.000 1.036 606 G CA -0.077 45.016 45.100 -0.012 0.000 0.824 606 G HN 0.270 nan 8.290 nan 0.000 0.504 607 L N 0.658 121.862 121.223 -0.031 0.000 2.397 607 L HA 0.635 4.975 4.340 -0.000 0.000 0.271 607 L C 1.067 177.906 176.870 -0.051 0.000 1.148 607 L CA 0.404 55.211 54.840 -0.055 0.000 0.825 607 L CB 1.091 43.106 42.059 -0.075 0.000 1.117 607 L HN 0.480 nan 8.230 nan 0.000 0.456 608 T N 0.068 114.584 114.554 -0.063 0.000 2.883 608 T HA 0.449 4.799 4.350 -0.000 0.000 0.301 608 T C -0.457 174.199 174.700 -0.073 0.000 1.158 608 T CA -1.016 61.062 62.100 -0.036 0.000 1.007 608 T CB 1.547 70.424 68.868 0.015 0.000 1.186 608 T HN 0.400 nan 8.240 nan 0.000 0.499 609 M N 2.416 121.986 119.600 -0.050 0.000 2.261 609 M HA 0.189 4.669 4.480 -0.000 0.000 0.350 609 M C -0.220 175.986 176.300 -0.156 0.000 1.343 609 M CA 0.667 55.869 55.300 -0.163 0.000 1.003 609 M CB -0.317 32.189 32.600 -0.157 0.000 1.848 609 M HN 0.655 nan 8.290 nan 0.000 0.456 610 Q N 4.326 123.952 119.800 -0.289 0.000 2.271 610 Q HA 0.449 4.788 4.340 -0.000 0.000 0.258 610 Q C -1.629 174.243 176.000 -0.213 0.000 0.936 610 Q CA -0.407 55.328 55.803 -0.113 0.000 0.909 610 Q CB 1.464 30.146 28.738 -0.094 0.000 1.253 610 Q HN 0.713 nan 8.270 nan 0.000 0.440 611 Y N 0.725 121.077 120.300 0.086 0.000 2.524 611 Y HA 0.432 4.982 4.550 -0.000 0.000 0.344 611 Y C -2.033 173.956 175.900 0.148 0.000 1.012 611 Y CA -2.728 55.438 58.100 0.110 0.000 1.068 611 Y CB 0.975 39.571 38.460 0.227 0.000 1.249 611 Y HN 0.517 nan 8.280 nan 0.000 0.468 612 P HA 0.133 nan 4.420 nan 0.000 0.269 612 P C -0.374 177.074 177.300 0.246 0.000 1.215 612 P CA -0.104 63.131 63.100 0.226 0.000 0.780 612 P CB 0.325 32.132 31.700 0.178 0.000 0.898 613 E N 0.931 121.231 120.200 0.167 0.000 2.465 613 E HA 0.347 4.697 4.350 -0.000 0.000 0.260 613 E C 1.369 178.056 176.600 0.146 0.000 0.980 613 E CA 0.190 56.673 56.400 0.139 0.000 0.927 613 E CB -1.155 28.600 29.700 0.092 0.000 0.934 613 E HN 0.910 nan 8.360 nan 0.000 0.459 614 G N 0.639 109.517 108.800 0.129 0.000 2.184 614 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.264 614 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.264 614 G C 0.962 175.944 174.900 0.136 0.000 0.975 614 G CA 1.263 46.424 45.100 0.102 0.000 0.642 614 G HN 1.236 nan 8.290 nan 0.000 0.536 615 Y N 0.720 121.070 120.300 0.083 0.000 2.130 615 Y HA 0.245 4.795 4.550 -0.000 0.000 0.287 615 Y C 2.693 178.615 175.900 0.036 0.000 1.124 615 Y CA 2.055 60.221 58.100 0.110 0.000 1.118 615 Y CB -0.497 38.109 38.460 0.245 0.000 0.994 615 Y HN 0.222 nan 8.280 nan 0.000 0.497 616 L N 0.387 121.543 121.223 -0.110 0.000 2.043 616 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 616 L C 2.815 179.547 176.870 -0.231 0.000 1.075 616 L CA 1.893 56.555 54.840 -0.298 0.000 0.752 616 L CB -1.308 40.597 42.059 -0.256 0.000 0.891 616 L HN 0.502 nan 8.230 nan 0.000 0.432 617 E N 0.367 120.490 120.200 -0.127 0.000 2.007 617 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 617 E C 2.288 178.819 176.600 -0.114 0.000 0.999 617 E CA 1.421 57.765 56.400 -0.093 0.000 0.811 617 E CB -1.035 28.639 29.700 -0.043 0.000 0.762 617 E HN 0.543 nan 8.360 nan 0.000 0.450 618 A N -0.078 122.678 122.820 -0.106 0.000 2.042 618 A HA -0.003 4.317 4.320 -0.000 0.000 0.222 618 A C 2.428 179.917 177.584 -0.159 0.000 1.167 618 A CA 1.928 53.906 52.037 -0.099 0.000 0.649 618 A CB -0.471 18.497 19.000 -0.052 0.000 0.809 618 A HN 0.560 nan 8.150 nan 0.000 0.457 619 L N -0.824 120.228 121.223 -0.285 0.000 2.095 619 L HA 0.116 4.456 4.340 -0.000 0.000 0.204 619 L C 2.670 179.439 176.870 -0.168 0.000 1.080 619 L CA 1.939 56.603 54.840 -0.294 0.000 0.759 619 L CB -0.778 40.985 42.059 -0.493 0.000 0.914 619 L HN 0.304 nan 8.230 nan 0.000 0.439 620 A N -0.398 122.331 122.820 -0.151 0.000 1.933 620 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 620 A C 2.045 179.587 177.584 -0.071 0.000 1.175 620 A CA 1.695 53.673 52.037 -0.099 0.000 0.628 620 A CB -0.687 18.260 19.000 -0.089 0.000 0.814 620 A HN 0.599 nan 8.150 nan 0.000 0.444 621 N N 0.181 118.839 118.700 -0.070 0.000 2.062 621 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 621 N C 2.052 177.537 175.510 -0.042 0.000 1.042 621 N CA 2.279 55.300 53.050 -0.048 0.000 0.845 621 N CB -0.700 37.762 38.487 -0.042 0.000 1.024 621 N HN 0.584 nan 8.380 nan 0.000 0.424 622 K N 1.196 121.567 120.400 -0.048 0.000 2.089 622 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 622 K C 1.717 178.300 176.600 -0.029 0.000 1.048 622 K CA 2.076 58.343 56.287 -0.034 0.000 0.926 622 K CB -1.784 30.695 32.500 -0.036 0.000 0.714 622 K HN 0.613 nan 8.250 nan 0.000 0.448 623 E N 1.681 121.857 120.200 -0.039 0.000 2.705 623 E HA 0.195 4.545 4.350 -0.000 0.000 0.272 623 E C -0.102 176.483 176.600 -0.025 0.000 1.528 623 E CA -0.026 56.356 56.400 -0.030 0.000 1.750 623 E CB -0.856 28.822 29.700 -0.037 0.000 1.439 623 E HN 0.657 nan 8.360 nan 0.000 0.449 624 K N 0.800 121.188 120.400 -0.021 0.000 2.616 624 K HA 0.467 4.787 4.320 -0.000 0.000 0.241 624 K C -0.985 175.608 176.600 -0.012 0.000 0.961 624 K CA -0.233 56.044 56.287 -0.017 0.000 0.942 624 K CB 1.609 34.098 32.500 -0.018 0.000 1.153 624 K HN 0.407 nan 8.250 nan 0.000 0.452 625 S N 0.000 115.695 115.700 -0.009 0.000 2.498 625 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 625 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 625 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 625 S HN 0.000 nan 8.310 nan 0.000 0.517