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 3f8i_1_A 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 EALANK 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 0.000 175.262 175.328 -0.111 0.000 0.993 417 H CA 0.000 55.998 56.048 -0.083 0.000 1.023 417 H CB 0.000 29.724 29.762 -0.063 0.000 1.292 418 M N 5.042 124.621 119.600 -0.036 0.000 2.228 418 M HA 0.181 4.661 4.480 -0.000 0.000 0.351 418 M C -2.018 174.167 176.300 -0.191 0.000 1.233 418 M CA -1.992 53.195 55.300 -0.188 0.000 1.129 418 M CB -0.651 31.758 32.600 -0.317 0.000 1.604 418 M HN 0.449 nan 8.290 nan 0.000 0.457 419 P HA 0.209 nan 4.420 nan 0.000 0.274 419 P C 0.115 177.301 177.300 -0.189 0.000 1.246 419 P CA -0.242 62.763 63.100 -0.159 0.000 0.795 419 P CB 0.398 32.035 31.700 -0.104 0.000 1.006 420 A N 1.880 124.580 122.820 -0.200 0.000 2.070 420 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 420 A C 1.245 178.543 177.584 -0.477 0.000 1.159 420 A CA 1.535 53.450 52.037 -0.203 0.000 0.656 420 A CB -1.232 17.701 19.000 -0.112 0.000 0.800 420 A HN 0.741 nan 8.150 nan 0.000 0.453 421 N N -0.723 117.647 118.700 -0.550 0.000 2.451 421 N HA 0.098 4.838 4.740 -0.000 0.000 0.264 421 N C -0.211 174.819 175.510 -0.800 0.000 1.167 421 N CA -0.455 51.962 53.050 -1.055 0.000 0.898 421 N CB -0.955 37.277 38.487 -0.425 0.000 1.176 421 N HN 0.502 nan 8.380 nan 0.000 0.507 422 H N 0.195 118.867 119.070 -0.664 0.000 2.646 422 H HA 0.352 4.908 4.556 -0.000 0.000 0.325 422 H C -1.055 174.117 175.328 -0.261 0.000 1.075 422 H CA -0.309 55.558 56.048 -0.301 0.000 1.421 422 H CB 0.275 29.933 29.762 -0.172 0.000 1.461 422 H HN 0.064 nan 8.280 nan 0.000 0.525 423 F N 3.867 123.465 119.950 -0.587 0.000 2.421 423 F HA 0.494 5.021 4.527 -0.000 0.000 0.337 423 F C 1.117 176.588 175.800 -0.548 0.000 1.105 423 F CA 0.940 58.750 58.000 -0.318 0.000 1.049 423 F CB 1.631 40.558 39.000 -0.123 0.000 1.139 423 F HN 0.975 nan 8.300 nan 0.000 0.479 424 G N 3.302 112.105 108.800 0.006 0.000 2.566 424 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.599 424 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.599 424 G C -3.178 171.826 174.900 0.175 0.000 1.292 424 G CA -1.554 43.585 45.100 0.066 0.000 0.922 424 G HN 0.446 nan 8.290 nan 0.000 0.514 425 P HA 0.394 nan 4.420 nan 0.000 0.269 425 P C 0.120 177.548 177.300 0.213 0.000 1.217 425 P CA -0.284 62.948 63.100 0.219 0.000 0.783 425 P CB 0.391 32.216 31.700 0.208 0.000 0.898 426 I N 3.053 123.671 120.570 0.081 0.000 2.336 426 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 426 I C -2.056 174.073 176.117 0.020 0.000 0.991 426 I CA -3.098 58.217 61.300 0.025 0.000 1.227 426 I CB 0.459 38.443 38.000 -0.026 0.000 1.366 426 I HN 0.158 nan 8.210 nan 0.000 0.466 427 P HA 0.138 nan 4.420 nan 0.000 0.265 427 P C 0.931 178.241 177.300 0.017 0.000 1.187 427 P CA 0.681 63.788 63.100 0.012 0.000 0.766 427 P CB 0.561 32.253 31.700 -0.014 0.000 0.820 428 G N 1.243 110.060 108.800 0.028 0.000 2.212 428 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.266 428 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.266 428 G C 0.107 175.034 174.900 0.046 0.000 0.978 428 G CA 0.059 45.178 45.100 0.031 0.000 0.632 428 G HN 0.541 nan 8.290 nan 0.000 0.537 429 V N 4.065 124.013 119.914 0.056 0.000 2.240 429 V HA 0.392 4.512 4.120 -0.000 0.000 0.265 429 V C -1.121 175.043 176.094 0.116 0.000 1.073 429 V CA -1.138 61.208 62.300 0.077 0.000 0.857 429 V CB 1.150 33.016 31.823 0.071 0.000 1.114 429 V HN 0.333 nan 8.190 nan 0.000 0.469 430 P HA 0.186 nan 4.420 nan 0.000 0.272 430 P C -0.036 177.416 177.300 0.252 0.000 1.223 430 P CA -0.070 63.122 63.100 0.154 0.000 0.784 430 P CB 1.305 33.047 31.700 0.070 0.000 0.923 431 V N 1.520 121.567 119.914 0.222 0.000 2.694 431 V HA 0.262 4.382 4.120 -0.000 0.000 0.306 431 V C 1.771 177.888 176.094 0.038 0.000 1.054 431 V CA 1.916 64.276 62.300 0.100 0.000 1.161 431 V CB -0.341 31.432 31.823 -0.084 0.000 0.916 431 V HN 1.119 nan 8.190 nan 0.000 0.490 432 G N 3.307 112.119 108.800 0.020 0.000 2.201 432 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.212 432 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.212 432 G C 0.300 175.149 174.900 -0.085 0.000 0.994 432 G CA -0.015 45.069 45.100 -0.027 0.000 0.644 432 G HN 0.759 nan 8.290 nan 0.000 0.508 433 T N 1.957 116.446 114.554 -0.108 0.000 2.940 433 T HA 0.540 4.890 4.350 -0.000 0.000 0.309 433 T C 0.485 174.757 174.700 -0.715 0.000 1.056 433 T CA 0.691 62.541 62.100 -0.418 0.000 1.137 433 T CB 0.772 69.353 68.868 -0.478 0.000 0.976 433 T HN 0.331 nan 8.240 nan 0.000 0.547 434 M N 2.881 121.992 119.600 -0.815 0.000 2.464 434 M HA 0.507 4.987 4.480 -0.000 0.000 0.308 434 M C -1.099 174.743 176.300 -0.763 0.000 1.127 434 M CA -0.654 54.259 55.300 -0.645 0.000 0.913 434 M CB 2.382 34.796 32.600 -0.310 0.000 1.689 434 M HN 0.514 nan 8.290 nan 0.000 0.445 435 W N 0.529 121.766 121.300 -0.105 0.000 2.936 435 W HA 0.429 5.089 4.660 -0.000 0.000 0.338 435 W C 0.399 176.766 176.519 -0.254 0.000 1.121 435 W CA -0.743 56.511 57.345 -0.152 0.000 1.209 435 W CB 1.646 31.067 29.460 -0.064 0.000 1.420 435 W HN 0.677 nan 8.180 nan 0.000 0.516 436 R N 0.970 121.365 120.500 -0.176 0.000 2.075 436 R HA 0.110 4.450 4.340 -0.000 0.000 0.226 436 R C 0.026 175.966 176.300 -0.599 0.000 1.114 436 R CA 1.395 57.187 56.100 -0.514 0.000 0.972 436 R CB -0.260 29.551 30.300 -0.815 0.000 0.869 436 R HN 0.237 nan 8.270 nan 0.000 0.437 437 F N -0.431 119.501 119.950 -0.030 0.000 2.556 437 F HA 0.468 4.995 4.527 -0.000 0.000 0.327 437 F C 1.344 177.138 175.800 -0.010 0.000 1.059 437 F CA -1.116 56.867 58.000 -0.028 0.000 0.953 437 F CB 1.197 40.157 39.000 -0.067 0.000 1.227 437 F HN -0.308 nan 8.300 nan 0.000 0.478 438 R N 0.651 121.272 120.500 0.201 0.000 2.096 438 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 438 R C 2.066 178.392 176.300 0.044 0.000 1.127 438 R CA 1.689 57.849 56.100 0.099 0.000 0.968 438 R CB -0.868 29.506 30.300 0.122 0.000 0.861 438 R HN 0.646 nan 8.270 nan 0.000 0.440 439 V N -0.909 119.046 119.914 0.068 0.000 2.568 439 V HA -0.239 3.881 4.120 -0.000 0.000 0.253 439 V C 1.993 178.049 176.094 -0.064 0.000 1.072 439 V CA 1.594 63.887 62.300 -0.012 0.000 1.084 439 V CB -0.716 31.079 31.823 -0.047 0.000 0.676 439 V HN 0.231 nan 8.190 nan 0.000 0.469 440 Q N 0.162 119.937 119.800 -0.041 0.000 2.187 440 Q HA -0.012 4.328 4.340 -0.000 0.000 0.199 440 Q C 2.378 178.084 176.000 -0.490 0.000 0.957 440 Q CA 1.576 57.310 55.803 -0.116 0.000 0.857 440 Q CB -0.109 28.675 28.738 0.077 0.000 0.929 440 Q HN 0.669 nan 8.270 nan 0.000 0.453 441 V N 0.238 119.809 119.914 -0.572 0.000 2.427 441 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 441 V C 2.072 177.855 176.094 -0.519 0.000 1.051 441 V CA 1.726 63.468 62.300 -0.931 0.000 1.048 441 V CB -0.422 31.068 31.823 -0.556 0.000 0.666 441 V HN 0.256 nan 8.190 nan 0.000 0.456 442 S N 0.074 115.610 115.700 -0.274 0.000 2.356 442 S HA -0.229 4.241 4.470 -0.000 0.000 0.223 442 S C 1.926 176.415 174.600 -0.185 0.000 1.032 442 S CA 1.656 59.742 58.200 -0.190 0.000 1.005 442 S CB -0.324 62.804 63.200 -0.120 0.000 0.867 442 S HN 0.699 nan 8.310 nan 0.000 0.449 443 E N 1.333 121.432 120.200 -0.168 0.000 2.209 443 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 443 E C 2.184 178.730 176.600 -0.089 0.000 0.993 443 E CA 1.301 57.638 56.400 -0.104 0.000 0.819 443 E CB -0.179 29.481 29.700 -0.067 0.000 0.745 443 E HN 0.627 nan 8.360 nan 0.000 0.477 444 S N -1.025 114.575 115.700 -0.167 0.000 2.522 444 S HA 0.091 4.561 4.470 -0.000 0.000 0.227 444 S C 1.758 176.306 174.600 -0.086 0.000 0.986 444 S CA 0.545 58.688 58.200 -0.095 0.000 0.929 444 S CB 0.320 63.446 63.200 -0.123 0.000 0.769 444 S HN 0.408 nan 8.310 nan 0.000 0.529 445 G N 0.400 109.126 108.800 -0.124 0.000 2.284 445 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.247 445 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.247 445 G C 0.895 175.740 174.900 -0.092 0.000 1.012 445 G CA 0.271 45.312 45.100 -0.097 0.000 0.618 445 G HN 0.659 nan 8.290 nan 0.000 0.521 446 V N -0.000 119.832 119.914 -0.136 0.000 2.324 446 V HA -0.016 4.104 4.120 -0.000 0.000 0.250 446 V C 1.185 177.293 176.094 0.022 0.000 1.060 446 V CA 2.623 64.856 62.300 -0.113 0.000 1.042 446 V CB -0.277 31.406 31.823 -0.234 0.000 0.650 446 V HN 0.766 nan 8.190 nan 0.000 0.450 447 H N -0.869 118.110 119.070 -0.152 0.000 3.021 447 H HA 0.375 4.931 4.556 -0.000 0.000 0.293 447 H C 1.071 176.311 175.328 -0.147 0.000 1.244 447 H CA -0.639 55.359 56.048 -0.083 0.000 1.596 447 H CB 0.401 30.120 29.762 -0.071 0.000 1.720 447 H HN -0.128 nan 8.280 nan 0.000 0.537 448 R N 2.123 122.371 120.500 -0.421 0.000 2.097 448 R HA -0.043 4.297 4.340 -0.000 0.000 0.236 448 R C -1.388 174.676 176.300 -0.393 0.000 1.135 448 R CA 0.730 56.557 56.100 -0.455 0.000 0.934 448 R CB -1.925 27.971 30.300 -0.673 0.000 0.846 448 R HN 0.485 nan 8.270 nan 0.000 0.431 449 P HA -0.041 nan 4.420 nan 0.000 0.266 449 P C 0.348 177.612 177.300 -0.061 0.000 1.195 449 P CA 0.711 63.654 63.100 -0.263 0.000 0.768 449 P CB 0.158 31.683 31.700 -0.291 0.000 0.838 450 H N 1.442 120.466 119.070 -0.076 0.000 2.575 450 H HA 0.160 4.716 4.556 -0.000 0.000 0.267 450 H C 0.558 175.903 175.328 0.029 0.000 0.966 450 H CA 0.358 56.396 56.048 -0.017 0.000 1.165 450 H CB -0.253 29.487 29.762 -0.037 0.000 1.433 450 H HN 0.118 nan 8.280 nan 0.000 0.544 451 V N 0.591 120.321 119.914 -0.307 0.000 3.029 451 V HA 0.350 4.470 4.120 -0.000 0.000 0.230 451 V C 1.423 177.497 176.094 -0.033 0.000 1.254 451 V CA 0.396 62.593 62.300 -0.172 0.000 1.276 451 V CB -0.398 31.262 31.823 -0.271 0.000 1.080 451 V HN 0.496 nan 8.190 nan 0.000 0.495 452 A N 0.908 123.702 122.820 -0.043 0.000 2.555 452 A HA 0.386 4.706 4.320 -0.000 0.000 0.233 452 A C 1.595 179.281 177.584 0.171 0.000 1.060 452 A CA 0.737 52.803 52.037 0.049 0.000 0.759 452 A CB 0.013 19.023 19.000 0.016 0.000 0.995 452 A HN 0.550 nan 8.150 nan 0.000 0.506 453 G N 0.914 109.816 108.800 0.170 0.000 2.572 453 G HA2 0.269 4.229 3.960 -0.000 0.000 0.216 453 G HA3 0.269 4.229 3.960 -0.000 0.000 0.216 453 G C 0.407 175.469 174.900 0.270 0.000 1.133 453 G CA 0.404 45.635 45.100 0.218 0.000 0.791 453 G HN 0.638 nan 8.290 nan 0.000 0.538 454 I N -0.787 119.915 120.570 0.220 0.000 2.569 454 I HA 0.308 4.478 4.170 -0.000 0.000 0.296 454 I C -0.899 175.310 176.117 0.154 0.000 1.028 454 I CA -0.961 60.439 61.300 0.166 0.000 1.082 454 I CB 2.481 40.495 38.000 0.023 0.000 1.264 454 I HN 0.028 nan 8.210 nan 0.000 0.429 455 H N 4.612 123.679 119.070 -0.005 0.000 2.638 455 H HA 0.695 5.251 4.556 -0.000 0.000 0.317 455 H C -0.762 174.521 175.328 -0.075 0.000 1.006 455 H CA -0.516 55.483 56.048 -0.081 0.000 1.222 455 H CB 1.299 30.966 29.762 -0.159 0.000 1.419 455 H HN 0.834 nan 8.280 nan 0.000 0.489 456 G N 3.822 112.567 108.800 -0.092 0.000 2.608 456 G HA2 0.373 4.333 3.960 -0.000 0.000 0.291 456 G HA3 0.373 4.333 3.960 -0.000 0.000 0.291 456 G C -1.638 173.176 174.900 -0.144 0.000 1.425 456 G CA -1.012 43.880 45.100 -0.346 0.000 0.787 456 G HN 0.580 nan 8.290 nan 0.000 0.484 457 R N 0.208 120.600 120.500 -0.181 0.000 2.513 457 R HA 0.398 4.738 4.340 -0.000 0.000 0.301 457 R C 1.309 177.564 176.300 -0.076 0.000 0.968 457 R CA -0.147 55.921 56.100 -0.053 0.000 0.872 457 R CB 1.977 32.296 30.300 0.032 0.000 1.177 457 R HN 0.682 nan 8.270 nan 0.000 0.444 458 S N 1.547 117.213 115.700 -0.056 0.000 2.462 458 S HA -0.197 4.273 4.470 -0.000 0.000 0.243 458 S C 1.006 175.577 174.600 -0.048 0.000 1.003 458 S CA 1.550 59.713 58.200 -0.062 0.000 0.970 458 S CB -0.217 62.954 63.200 -0.048 0.000 0.762 458 S HN 0.801 nan 8.310 nan 0.000 0.510 459 N N -0.348 118.337 118.700 -0.025 0.000 2.235 459 N HA 0.165 4.905 4.740 -0.000 0.000 0.231 459 N C 0.125 175.642 175.510 0.011 0.000 1.177 459 N CA 0.261 53.306 53.050 -0.009 0.000 0.874 459 N CB 0.662 39.150 38.487 0.003 0.000 1.097 459 N HN 0.382 nan 8.380 nan 0.000 0.518 460 D N -0.524 119.881 120.400 0.009 0.000 2.829 460 D HA 0.304 4.944 4.640 -0.000 0.000 0.250 460 D C 0.453 176.792 176.300 0.065 0.000 1.304 460 D CA 1.539 55.583 54.000 0.073 0.000 1.197 460 D CB 1.053 41.944 40.800 0.152 0.000 1.501 460 D HN 0.315 nan 8.370 nan 0.000 0.424 461 G N -0.180 108.571 108.800 -0.083 0.000 2.362 461 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 -1.497 173.092 174.900 -0.519 0.000 1.305 461 G CA -0.082 44.931 45.100 -0.145 0.000 0.910 461 G HN 0.501 nan 8.290 nan 0.000 0.518 462 A N -1.061 121.494 122.820 -0.441 0.000 2.305 462 A HA 0.783 5.103 4.320 -0.000 0.000 0.322 462 A C 0.043 177.235 177.584 -0.653 0.000 1.187 462 A CA -0.431 51.262 52.037 -0.573 0.000 0.825 462 A CB 0.776 19.591 19.000 -0.307 0.000 1.164 462 A HN 1.020 nan 8.150 nan 0.000 0.498 463 Y N 1.277 121.383 120.300 -0.325 0.000 2.507 463 Y HA 0.253 4.803 4.550 -0.000 0.000 0.263 463 Y C 1.133 176.992 175.900 -0.068 0.000 1.093 463 Y CA 0.625 58.514 58.100 -0.351 0.000 1.285 463 Y CB 0.247 38.373 38.460 -0.557 0.000 1.115 463 Y HN 0.798 nan 8.280 nan 0.000 0.533 464 S N -0.157 115.617 115.700 0.124 0.000 2.611 464 S HA 0.682 5.152 4.470 -0.000 0.000 0.270 464 S C -1.584 173.157 174.600 0.236 0.000 1.131 464 S CA -1.041 57.298 58.200 0.232 0.000 0.826 464 S CB 1.476 64.914 63.200 0.397 0.000 1.095 464 S HN 0.209 nan 8.310 nan 0.000 0.461 465 L N -1.434 119.822 121.223 0.055 0.000 2.671 465 L HA 1.015 5.355 4.340 -0.000 0.000 0.259 465 L C -1.150 175.517 176.870 -0.338 0.000 1.021 465 L CA -0.979 53.767 54.840 -0.155 0.000 0.871 465 L CB 1.279 43.090 42.059 -0.413 0.000 1.472 465 L HN 1.155 nan 8.230 nan 0.000 0.410 466 V N 1.735 121.479 119.914 -0.283 0.000 2.588 466 V HA 0.636 4.756 4.120 -0.000 0.000 0.304 466 V C -1.086 175.031 176.094 0.039 0.000 1.042 466 V CA -0.524 61.661 62.300 -0.191 0.000 0.877 466 V CB 1.894 33.551 31.823 -0.277 0.000 0.996 466 V HN 0.789 nan 8.190 nan 0.000 0.425 467 L N 6.829 128.035 121.223 -0.028 0.000 2.268 467 L HA 0.687 5.027 4.340 -0.000 0.000 0.289 467 L C 0.771 177.638 176.870 -0.004 0.000 1.064 467 L CA 0.261 55.100 54.840 -0.002 0.000 0.824 467 L CB 1.380 43.321 42.059 -0.195 0.000 1.202 467 L HN 0.872 nan 8.230 nan 0.000 0.433 468 A N 2.356 125.193 122.820 0.029 0.000 2.605 468 A HA 0.492 4.812 4.320 -0.000 0.000 0.292 468 A C 1.205 178.816 177.584 0.046 0.000 1.055 468 A CA 0.233 52.289 52.037 0.033 0.000 0.969 468 A CB 0.310 19.335 19.000 0.042 0.000 1.236 468 A HN 0.870 nan 8.150 nan 0.000 0.534 469 G N -0.812 108.019 108.800 0.051 0.000 2.187 469 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.261 469 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.261 469 G C 1.203 176.152 174.900 0.082 0.000 1.000 469 G CA 0.763 45.911 45.100 0.080 0.000 0.718 469 G HN 1.398 nan 8.290 nan 0.000 0.519 470 G N -1.136 107.725 108.800 0.102 0.000 2.448 470 G HA2 0.234 4.194 3.960 -0.000 0.000 0.218 470 G HA3 0.234 4.194 3.960 -0.000 0.000 0.218 470 G C 0.411 175.327 174.900 0.027 0.000 1.135 470 G CA 0.819 45.976 45.100 0.095 0.000 0.784 470 G HN 0.496 nan 8.290 nan 0.000 0.543 471 Y N 0.726 120.981 120.300 -0.074 0.000 2.328 471 Y HA 0.267 4.817 4.550 -0.000 0.000 0.336 471 Y C 1.229 177.091 175.900 -0.063 0.000 0.960 471 Y CA -1.763 56.292 58.100 -0.074 0.000 1.134 471 Y CB 1.610 39.998 38.460 -0.121 0.000 1.166 471 Y HN 0.139 nan 8.280 nan 0.000 0.464 472 E N 0.409 120.636 120.200 0.046 0.000 2.273 472 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 472 E C 0.058 176.660 176.600 0.005 0.000 1.002 472 E CA 1.551 57.949 56.400 -0.003 0.000 0.828 472 E CB 0.002 29.688 29.700 -0.024 0.000 0.747 472 E HN 0.670 nan 8.360 nan 0.000 0.491 473 D N 1.272 121.704 120.400 0.054 0.000 2.355 473 D HA -0.001 4.639 4.640 -0.000 0.000 0.218 473 D C -0.299 176.025 176.300 0.041 0.000 1.004 473 D CA 0.244 54.270 54.000 0.043 0.000 0.880 473 D CB -0.043 40.788 40.800 0.052 0.000 0.911 473 D HN 0.129 nan 8.370 nan 0.000 0.528 474 D N 0.384 120.801 120.400 0.030 0.000 2.414 474 D HA 0.112 4.752 4.640 -0.000 0.000 0.242 474 D C -0.017 176.327 176.300 0.073 0.000 1.129 474 D CA 0.245 54.267 54.000 0.037 0.000 0.885 474 D CB 1.643 42.437 40.800 -0.010 0.000 1.198 474 D HN -0.218 nan 8.370 nan 0.000 0.437 475 V N 2.503 122.497 119.914 0.135 0.000 2.525 475 V HA 0.216 4.336 4.120 -0.000 0.000 0.299 475 V C -0.514 175.686 176.094 0.178 0.000 1.034 475 V CA -0.892 61.491 62.300 0.138 0.000 0.863 475 V CB 2.066 33.975 31.823 0.145 0.000 0.999 475 V HN 0.386 nan 8.190 nan 0.000 0.423 476 D N 3.518 123.995 120.400 0.128 0.000 2.303 476 D HA 0.424 5.064 4.640 -0.000 0.000 0.236 476 D C -0.038 176.300 176.300 0.063 0.000 1.068 476 D CA -0.269 53.779 54.000 0.080 0.000 0.830 476 D CB 1.317 42.127 40.800 0.018 0.000 1.109 476 D HN 0.501 nan 8.370 nan 0.000 0.496 477 N N 2.544 121.202 118.700 -0.069 0.000 2.451 477 N HA 0.247 4.987 4.740 -0.000 0.000 0.271 477 N C 0.977 176.083 175.510 -0.674 0.000 1.410 477 N CA 0.177 53.125 53.050 -0.169 0.000 0.884 477 N CB 1.357 39.882 38.487 0.064 0.000 1.332 477 N HN 0.692 nan 8.380 nan 0.000 0.498 478 G N 2.461 110.395 108.800 -1.443 0.000 3.377 478 G HA2 -0.390 3.569 3.960 -0.000 0.000 0.304 478 G HA3 -0.390 3.569 3.960 -0.000 0.000 0.304 478 G C 0.875 175.765 174.900 -0.016 0.000 1.366 478 G CA 0.266 44.543 45.100 -1.373 0.000 1.020 478 G HN 0.368 nan 8.290 nan 0.000 0.621 479 N N 0.575 119.439 118.700 0.273 0.000 2.459 479 N HA 0.095 4.835 4.740 -0.000 0.000 0.181 479 N C 0.070 175.668 175.510 0.146 0.000 1.046 479 N CA 1.107 54.338 53.050 0.302 0.000 0.904 479 N CB 0.035 38.639 38.487 0.195 0.000 0.964 479 N HN 0.527 nan 8.380 nan 0.000 0.444 480 Y N -0.663 119.747 120.300 0.182 0.000 2.512 480 Y HA 0.439 4.989 4.550 -0.000 0.000 0.348 480 Y C -0.503 175.510 175.900 0.189 0.000 0.990 480 Y CA -1.298 56.873 58.100 0.120 0.000 1.033 480 Y CB 1.588 40.066 38.460 0.031 0.000 1.259 480 Y HN -0.112 nan 8.280 nan 0.000 0.461 481 F N -1.785 118.289 119.950 0.207 0.000 2.719 481 F HA 0.711 5.238 4.527 -0.000 0.000 0.309 481 F C -1.634 174.271 175.800 0.176 0.000 1.138 481 F CA -1.073 56.996 58.000 0.115 0.000 0.943 481 F CB 1.246 40.246 39.000 0.001 0.000 1.304 481 F HN 0.240 nan 8.300 nan 0.000 0.445 482 T N 2.483 117.305 114.554 0.446 0.000 2.791 482 T HA 0.353 4.703 4.350 -0.000 0.000 0.288 482 T C -1.618 173.348 174.700 0.443 0.000 0.999 482 T CA -0.294 62.020 62.100 0.356 0.000 0.952 482 T CB 0.397 69.441 68.868 0.292 0.000 0.938 482 T HN 0.602 nan 8.240 nan 0.000 0.444 483 Y N 2.413 122.895 120.300 0.303 0.000 2.352 483 Y HA 0.477 5.026 4.550 -0.000 0.000 0.326 483 Y C 0.731 176.738 175.900 0.179 0.000 1.166 483 Y CA -0.314 57.936 58.100 0.251 0.000 1.182 483 Y CB 1.103 39.720 38.460 0.261 0.000 1.216 483 Y HN 0.540 nan 8.280 nan 0.000 0.474 484 T N 3.535 117.950 114.554 -0.231 0.000 2.928 484 T HA 0.527 4.877 4.350 -0.000 0.000 0.284 484 T C 0.318 174.900 174.700 -0.196 0.000 1.008 484 T CA -0.338 61.675 62.100 -0.146 0.000 1.057 484 T CB 1.212 69.947 68.868 -0.222 0.000 1.018 484 T HN 0.899 nan 8.240 nan 0.000 0.493 485 G N 1.056 109.896 108.800 0.067 0.000 2.588 485 G HA2 0.498 4.458 3.960 -0.000 0.000 0.281 485 G HA3 0.498 4.458 3.960 -0.000 0.000 0.281 485 G C 0.020 174.775 174.900 -0.242 0.000 1.236 485 G CA -0.630 44.503 45.100 0.054 0.000 0.969 485 G HN 0.836 nan 8.290 nan 0.000 0.504 486 S N -1.731 113.889 115.700 -0.133 0.000 2.722 486 S HA 0.882 5.352 4.470 -0.000 0.000 0.292 486 S C 0.473 175.158 174.600 0.141 0.000 1.135 486 S CA 0.287 58.452 58.200 -0.058 0.000 1.003 486 S CB 1.387 64.590 63.200 0.005 0.000 1.067 486 S HN 2.490 nan 8.310 nan 0.000 0.546 487 G N -0.218 108.725 108.800 0.238 0.000 2.526 487 G HA2 0.390 4.350 3.960 -0.000 0.000 0.250 487 G HA3 0.390 4.350 3.960 -0.000 0.000 0.250 487 G C 0.601 175.579 174.900 0.130 0.000 1.289 487 G CA 0.210 45.399 45.100 0.149 0.000 0.947 487 G HN 2.431 nan 8.290 nan 0.000 0.517 488 G N -1.234 107.602 108.800 0.059 0.000 2.168 488 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.257 488 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.257 488 G C 0.352 175.204 174.900 -0.080 0.000 0.997 488 G CA 1.817 46.910 45.100 -0.011 0.000 0.708 488 G HN 1.090 nan 8.290 nan 0.000 0.520 489 R N -0.390 120.084 120.500 -0.044 0.000 2.740 489 R HA 0.517 4.857 4.340 -0.000 0.000 0.282 489 R C -1.281 174.982 176.300 -0.061 0.000 0.969 489 R CA -0.870 55.187 56.100 -0.071 0.000 0.918 489 R CB 1.348 31.614 30.300 -0.055 0.000 1.175 489 R HN 0.160 nan 8.270 nan 0.000 0.464 490 D N 2.884 123.242 120.400 -0.071 0.000 2.428 490 D HA 0.135 4.775 4.640 -0.000 0.000 0.221 490 D C 0.150 176.427 176.300 -0.038 0.000 1.123 490 D CA -0.292 53.677 54.000 -0.052 0.000 0.869 490 D CB 0.676 41.442 40.800 -0.057 0.000 1.032 490 D HN 0.439 nan 8.370 nan 0.000 0.506 491 L N 2.645 123.852 121.223 -0.027 0.000 2.653 491 L HA 0.146 4.486 4.340 -0.000 0.000 0.232 491 L C 0.758 177.619 176.870 -0.016 0.000 1.169 491 L CA -0.401 54.426 54.840 -0.021 0.000 0.951 491 L CB -0.617 41.433 42.059 -0.014 0.000 1.181 491 L HN 0.345 nan 8.230 nan 0.000 0.460 492 S N 0.189 115.879 115.700 -0.016 0.000 2.549 492 S HA 0.377 4.846 4.470 -0.000 0.000 0.286 492 S C 1.144 175.737 174.600 -0.010 0.000 1.314 492 S CA 0.277 58.470 58.200 -0.012 0.000 1.062 492 S CB 1.156 64.349 63.200 -0.012 0.000 0.865 492 S HN 0.533 nan 8.310 nan 0.000 0.498 493 G N 1.667 110.463 108.800 -0.007 0.000 2.141 493 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.164 493 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.164 493 G C 0.103 175.000 174.900 -0.005 0.000 1.009 493 G CA -0.205 44.891 45.100 -0.006 0.000 0.677 493 G HN 1.524 nan 8.290 nan 0.000 0.508 494 N N -0.616 118.081 118.700 -0.004 0.000 2.696 494 N HA -0.171 4.569 4.740 -0.000 0.000 0.256 494 N C 0.472 175.980 175.510 -0.003 0.000 1.031 494 N CA 1.975 55.024 53.050 -0.003 0.000 0.730 494 N CB -0.768 37.719 38.487 -0.000 0.000 0.894 494 N HN 0.949 nan 8.380 nan 0.000 0.544 495 K N 0.223 120.619 120.400 -0.007 0.000 2.288 495 K HA 0.532 4.852 4.320 -0.000 0.000 0.234 495 K C 0.929 177.523 176.600 -0.010 0.000 1.037 495 K CA -0.928 55.353 56.287 -0.009 0.000 0.914 495 K CB 1.070 33.561 32.500 -0.015 0.000 1.197 495 K HN 0.032 nan 8.250 nan 0.000 0.471 496 R N -0.304 120.189 120.500 -0.011 0.000 2.568 496 R HA 0.214 4.554 4.340 -0.000 0.000 0.254 496 R C -0.085 176.207 176.300 -0.013 0.000 0.925 496 R CA 0.221 56.315 56.100 -0.011 0.000 1.025 496 R CB 1.318 31.612 30.300 -0.010 0.000 1.428 496 R HN 0.581 nan 8.270 nan 0.000 0.573 497 T N 0.238 114.775 114.554 -0.027 0.000 2.868 497 T HA 0.816 5.166 4.350 -0.000 0.000 0.306 497 T C -1.460 173.197 174.700 -0.070 0.000 1.224 497 T CA -0.230 61.836 62.100 -0.057 0.000 1.012 497 T CB 2.507 71.342 68.868 -0.056 0.000 1.221 497 T HN 0.245 nan 8.240 nan 0.000 0.499 498 A N 0.512 123.265 122.820 -0.111 0.000 2.456 498 A HA 0.792 5.112 4.320 -0.000 0.000 0.294 498 A C -0.265 177.237 177.584 -0.137 0.000 1.057 498 A CA -0.334 51.644 52.037 -0.098 0.000 0.623 498 A CB 0.133 19.090 19.000 -0.072 0.000 1.338 498 A HN 1.149 nan 8.150 nan 0.000 0.464 499 G N -0.341 108.399 108.800 -0.099 0.000 2.562 499 G HA2 0.511 4.470 3.960 -0.000 0.000 0.275 499 G HA3 0.511 4.470 3.960 -0.000 0.000 0.275 499 G C -0.525 174.316 174.900 -0.097 0.000 1.196 499 G CA -0.341 44.702 45.100 -0.094 0.000 0.908 499 G HN 0.622 nan 8.290 nan 0.000 0.524 500 Q N -0.331 119.430 119.800 -0.065 0.000 2.313 500 Q HA 0.193 4.533 4.340 -0.000 0.000 0.266 500 Q C 0.803 176.675 176.000 -0.212 0.000 0.989 500 Q CA 0.297 56.049 55.803 -0.084 0.000 0.890 500 Q CB 1.336 30.109 28.738 0.057 0.000 1.200 500 Q HN 0.646 nan 8.270 nan 0.000 0.396 501 S N -0.721 114.698 115.700 -0.470 0.000 2.787 501 S HA 0.223 4.693 4.470 -0.000 0.000 0.255 501 S C 0.311 174.239 174.600 -1.119 0.000 1.051 501 S CA 0.069 57.860 58.200 -0.682 0.000 1.124 501 S CB 0.478 63.510 63.200 -0.280 0.000 1.104 501 S HN 0.541 nan 8.310 nan 0.000 0.623 502 S N 0.502 115.616 115.700 -0.976 0.000 2.625 502 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 502 S C -2.114 172.313 174.600 -0.288 0.000 1.161 502 S CA -0.853 56.981 58.200 -0.610 0.000 0.820 502 S CB 0.959 64.008 63.200 -0.251 0.000 1.137 502 S HN 0.038 nan 8.310 nan 0.000 0.470 503 D N 1.796 122.183 120.400 -0.021 0.000 2.382 503 D HA 0.239 4.879 4.640 -0.000 0.000 0.245 503 D C 0.212 176.566 176.300 0.090 0.000 1.120 503 D CA 0.105 54.162 54.000 0.095 0.000 0.890 503 D CB 0.571 41.447 40.800 0.126 0.000 1.201 503 D HN 0.502 nan 8.370 nan 0.000 0.433 504 Q N 1.160 121.041 119.800 0.135 0.000 2.382 504 Q HA 0.325 4.665 4.340 -0.000 0.000 0.229 504 Q C -0.079 176.121 176.000 0.332 0.000 1.006 504 Q CA -0.086 55.850 55.803 0.222 0.000 0.916 504 Q CB 1.167 30.087 28.738 0.303 0.000 1.235 504 Q HN 0.207 nan 8.270 nan 0.000 0.512 505 K N 0.607 121.196 120.400 0.316 0.000 2.395 505 K HA 0.356 4.676 4.320 -0.000 0.000 0.247 505 K C -1.097 175.533 176.600 0.050 0.000 0.973 505 K CA -0.957 55.497 56.287 0.277 0.000 0.828 505 K CB 1.304 33.885 32.500 0.134 0.000 1.272 505 K HN 0.252 nan 8.250 nan 0.000 0.439 506 L N 2.644 123.786 121.223 -0.135 0.000 2.480 506 L HA 0.151 4.491 4.340 -0.000 0.000 0.243 506 L C -0.488 176.241 176.870 -0.236 0.000 1.315 506 L CA 0.593 55.126 54.840 -0.513 0.000 1.231 506 L CB -0.816 40.819 42.059 -0.708 0.000 1.444 506 L HN 0.790 nan 8.230 nan 0.000 0.409 507 T N -1.917 112.547 114.554 -0.150 0.000 2.804 507 T HA 0.556 4.906 4.350 -0.000 0.000 0.290 507 T C 0.567 175.218 174.700 -0.082 0.000 1.099 507 T CA -0.538 61.508 62.100 -0.089 0.000 1.011 507 T CB 1.308 70.154 68.868 -0.037 0.000 1.291 507 T HN 0.297 nan 8.240 nan 0.000 0.523 508 N N 1.276 119.941 118.700 -0.059 0.000 1.099 508 N HA -0.272 4.468 4.740 -0.000 0.000 0.125 508 N C 1.034 176.499 175.510 -0.075 0.000 0.649 508 N CA 1.635 54.655 53.050 -0.050 0.000 0.865 508 N CB -1.457 37.014 38.487 -0.027 0.000 1.240 508 N HN 0.777 nan 8.380 nan 0.000 0.580 509 N N 1.801 120.463 118.700 -0.064 0.000 2.149 509 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 509 N C 1.190 176.618 175.510 -0.136 0.000 1.019 509 N CA 1.150 54.147 53.050 -0.089 0.000 0.857 509 N CB -0.643 37.812 38.487 -0.053 0.000 0.997 509 N HN 0.399 nan 8.380 nan 0.000 0.426 510 N N 0.803 119.435 118.700 -0.113 0.000 2.166 510 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 510 N C 1.732 177.127 175.510 -0.191 0.000 1.019 510 N CA 0.613 53.593 53.050 -0.116 0.000 0.856 510 N CB -0.245 38.186 38.487 -0.094 0.000 0.993 510 N HN 0.352 nan 8.380 nan 0.000 0.426 511 R N 0.541 120.917 120.500 -0.207 0.000 2.090 511 R HA 0.089 4.429 4.340 -0.000 0.000 0.228 511 R C 1.939 178.118 176.300 -0.202 0.000 1.110 511 R CA 1.030 56.996 56.100 -0.225 0.000 0.973 511 R CB -0.119 30.080 30.300 -0.168 0.000 0.869 511 R HN 0.176 nan 8.270 nan 0.000 0.440 512 A N 1.077 123.788 122.820 -0.182 0.000 1.877 512 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 512 A C 1.975 179.423 177.584 -0.226 0.000 1.186 512 A CA 1.185 53.106 52.037 -0.193 0.000 0.620 512 A CB -0.568 18.310 19.000 -0.204 0.000 0.822 512 A HN 0.356 nan 8.150 nan 0.000 0.443 513 L N -0.421 120.639 121.223 -0.271 0.000 2.141 513 L HA 0.035 4.375 4.340 -0.000 0.000 0.209 513 L C 2.622 179.347 176.870 -0.241 0.000 1.094 513 L CA 1.859 56.505 54.840 -0.323 0.000 0.763 513 L CB -0.766 40.927 42.059 -0.610 0.000 0.908 513 L HN 0.345 nan 8.230 nan 0.000 0.437 514 A N -0.738 121.917 122.820 -0.274 0.000 1.972 514 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 514 A C 2.201 179.557 177.584 -0.380 0.000 1.169 514 A CA 1.587 53.237 52.037 -0.645 0.000 0.635 514 A CB -0.776 17.656 19.000 -0.946 0.000 0.810 514 A HN 0.479 nan 8.150 nan 0.000 0.446 515 L N -0.490 120.607 121.223 -0.211 0.000 2.265 515 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 515 L C 1.941 178.780 176.870 -0.050 0.000 1.117 515 L CA 1.067 55.847 54.840 -0.100 0.000 0.782 515 L CB -0.608 41.399 42.059 -0.088 0.000 0.914 515 L HN 0.384 nan 8.230 nan 0.000 0.441 516 N N -0.744 117.925 118.700 -0.053 0.000 2.244 516 N HA -0.101 4.638 4.740 -0.000 0.000 0.183 516 N C 0.833 176.379 175.510 0.060 0.000 1.016 516 N CA 0.418 53.463 53.050 -0.009 0.000 0.866 516 N CB -0.271 38.220 38.487 0.006 0.000 0.980 516 N HN 0.252 nan 8.380 nan 0.000 0.430 517 C N 1.673 121.041 119.300 0.112 0.000 2.642 517 C HA -0.050 4.410 4.460 -0.000 0.000 0.420 517 C C 0.911 176.033 174.990 0.219 0.000 1.349 517 C CA -0.544 58.610 59.018 0.228 0.000 1.821 517 C CB -0.914 27.061 27.740 0.393 0.000 2.637 517 C HN 0.503 nan 8.230 nan 0.000 0.605 518 H N 4.164 123.300 119.070 0.110 0.000 3.195 518 H HA 0.335 4.891 4.556 -0.000 0.000 0.241 518 H C 0.137 175.514 175.328 0.082 0.000 1.823 518 H CA 0.504 56.590 56.048 0.063 0.000 1.466 518 H CB -0.253 29.532 29.762 0.038 0.000 1.819 518 H HN 0.759 nan 8.280 nan 0.000 0.575 519 S N 3.700 119.393 115.700 -0.010 0.000 2.578 519 S HA 0.286 4.756 4.470 -0.000 0.000 0.272 519 S C -2.885 171.730 174.600 0.025 0.000 1.145 519 S CA -1.101 57.079 58.200 -0.033 0.000 0.835 519 S CB 1.334 64.564 63.200 0.049 0.000 1.104 519 S HN 0.375 nan 8.310 nan 0.000 0.458 520 P HA 0.291 nan 4.420 nan 0.000 0.268 520 P C -0.469 176.883 177.300 0.087 0.000 1.205 520 P CA -0.447 62.669 63.100 0.028 0.000 0.771 520 P CB 0.141 31.846 31.700 0.009 0.000 0.858 521 I N 2.853 123.472 120.570 0.081 0.000 2.826 521 I HA -0.017 4.153 4.170 -0.000 0.000 0.295 521 I C -0.026 176.167 176.117 0.127 0.000 1.213 521 I CA 0.654 62.026 61.300 0.119 0.000 1.436 521 I CB -0.523 37.497 38.000 0.033 0.000 1.348 521 I HN 0.244 nan 8.210 nan 0.000 0.570 522 N N 5.681 124.503 118.700 0.203 0.000 2.448 522 N HA 0.144 4.884 4.740 -0.000 0.000 0.279 522 N C 0.438 176.055 175.510 0.177 0.000 1.025 522 N CA -0.385 52.748 53.050 0.137 0.000 0.898 522 N CB 1.549 40.083 38.487 0.078 0.000 1.303 522 N HN 0.632 nan 8.380 nan 0.000 0.495 523 E N 2.303 122.589 120.200 0.143 0.000 2.267 523 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 523 E C 0.352 177.166 176.600 0.356 0.000 0.998 523 E CA 1.610 58.126 56.400 0.192 0.000 0.830 523 E CB 0.266 30.051 29.700 0.142 0.000 0.751 523 E HN 0.533 nan 8.360 nan 0.000 0.491 524 K N -1.123 119.433 120.400 0.260 0.000 2.358 524 K HA 0.320 4.640 4.320 -0.000 0.000 0.197 524 K C 0.017 176.752 176.600 0.225 0.000 1.025 524 K CA 0.302 56.731 56.287 0.237 0.000 1.104 524 K CB 1.243 33.812 32.500 0.115 0.000 0.855 524 K HN 0.174 nan 8.250 nan 0.000 0.531 525 G N 0.393 109.333 108.800 0.233 0.000 2.619 525 G HA2 0.233 4.193 3.960 -0.000 0.000 0.686 525 G HA3 0.233 4.193 3.960 -0.000 0.000 0.686 525 G C -1.205 173.512 174.900 -0.305 0.000 1.256 525 G CA -0.723 44.348 45.100 -0.048 0.000 0.826 525 G HN 0.323 nan 8.290 nan 0.000 0.619 526 A N -0.054 122.361 122.820 -0.675 0.000 2.586 526 A HA 0.904 5.224 4.320 -0.000 0.000 0.290 526 A C -0.630 176.803 177.584 -0.251 0.000 1.086 526 A CA 0.479 52.301 52.037 -0.359 0.000 0.665 526 A CB 1.631 20.500 19.000 -0.220 0.000 1.279 526 A HN 1.438 nan 8.150 nan 0.000 0.423 527 E N 0.076 120.234 120.200 -0.069 0.000 2.277 527 E HA 0.696 5.046 4.350 -0.000 0.000 0.266 527 E C -0.264 176.386 176.600 0.083 0.000 0.901 527 E CA -0.717 55.697 56.400 0.025 0.000 0.782 527 E CB 2.072 31.776 29.700 0.007 0.000 1.228 527 E HN 1.172 nan 8.360 nan 0.000 0.424 528 A N 2.052 124.965 122.820 0.155 0.000 2.354 528 A HA 0.487 4.807 4.320 -0.000 0.000 0.269 528 A C -0.010 177.682 177.584 0.181 0.000 1.109 528 A CA 0.211 52.366 52.037 0.197 0.000 0.800 528 A CB 0.655 19.837 19.000 0.303 0.000 1.045 528 A HN 0.703 nan 8.150 nan 0.000 0.489 529 E N 2.249 122.541 120.200 0.154 0.000 1.932 529 E HA 0.460 4.810 4.350 -0.000 0.000 0.259 529 E C -0.158 176.603 176.600 0.269 0.000 1.099 529 E CA -0.010 56.477 56.400 0.145 0.000 0.970 529 E CB -0.182 29.545 29.700 0.044 0.000 1.143 529 E HN 1.001 nan 8.360 nan 0.000 0.441 530 D N 1.212 121.767 120.400 0.259 0.000 3.358 530 D HA -0.160 4.480 4.640 -0.000 0.000 0.249 530 D C 0.864 177.246 176.300 0.136 0.000 1.025 530 D CA 0.747 54.871 54.000 0.205 0.000 0.981 530 D CB -1.718 39.142 40.800 0.099 0.000 0.973 530 D HN 0.675 nan 8.370 nan 0.000 0.421 531 W N 2.628 123.976 121.300 0.080 0.000 2.276 531 W HA -0.291 4.368 4.660 -0.000 0.000 0.307 531 W C 1.590 178.110 176.519 0.003 0.000 1.240 531 W CA 1.583 58.968 57.345 0.065 0.000 1.249 531 W CB -1.326 28.169 29.460 0.059 0.000 1.140 531 W HN 0.383 nan 8.180 nan 0.000 0.519 532 R N 0.870 120.717 120.500 -1.087 0.000 2.200 532 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 532 R C 2.374 178.355 176.300 -0.531 0.000 1.127 532 R CA 1.832 57.324 56.100 -1.013 0.000 0.989 532 R CB -0.349 29.313 30.300 -1.062 0.000 0.869 532 R HN 0.446 nan 8.270 nan 0.000 0.459 533 Q N -0.407 119.106 119.800 -0.479 0.000 2.451 533 Q HA 0.059 4.399 4.340 -0.000 0.000 0.206 533 Q C 0.836 176.563 176.000 -0.455 0.000 0.947 533 Q CA 0.173 55.631 55.803 -0.575 0.000 0.937 533 Q CB 0.543 28.641 28.738 -1.067 0.000 1.025 533 Q HN 0.264 nan 8.270 nan 0.000 0.511 534 G N 1.197 109.858 108.800 -0.232 0.000 2.667 534 G HA2 0.083 4.043 3.960 -0.000 0.000 0.250 534 G HA3 0.083 4.043 3.960 -0.000 0.000 0.250 534 G C -0.527 174.295 174.900 -0.130 0.000 1.212 534 G CA -0.578 44.479 45.100 -0.072 0.000 0.874 534 G HN 0.064 nan 8.290 nan 0.000 0.561 535 K N 1.800 122.122 120.400 -0.130 0.000 2.368 535 K HA 0.187 4.507 4.320 -0.000 0.000 0.282 535 K C -2.090 174.492 176.600 -0.030 0.000 1.035 535 K CA -1.111 55.040 56.287 -0.228 0.000 0.973 535 K CB 1.045 33.300 32.500 -0.409 0.000 0.957 535 K HN 0.315 nan 8.250 nan 0.000 0.474 536 P HA 0.042 nan 4.420 nan 0.000 0.271 536 P C -0.736 176.706 177.300 0.237 0.000 1.218 536 P CA -0.256 62.920 63.100 0.128 0.000 0.780 536 P CB 0.880 32.643 31.700 0.104 0.000 0.901 537 V N 4.419 124.460 119.914 0.212 0.000 2.483 537 V HA 0.313 4.433 4.120 -0.000 0.000 0.297 537 V C 0.683 176.937 176.094 0.266 0.000 1.027 537 V CA -0.798 61.623 62.300 0.202 0.000 0.855 537 V CB 1.617 33.516 31.823 0.126 0.000 0.995 537 V HN 0.467 nan 8.190 nan 0.000 0.424 538 R N 2.834 123.499 120.500 0.275 0.000 2.401 538 R HA 0.523 4.863 4.340 -0.000 0.000 0.299 538 R C -0.830 175.670 176.300 0.333 0.000 1.064 538 R CA -0.212 56.124 56.100 0.394 0.000 1.000 538 R CB 1.218 31.728 30.300 0.350 0.000 0.973 538 R HN 0.502 nan 8.270 nan 0.000 0.438 539 V N 4.330 124.471 119.914 0.379 0.000 2.495 539 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 539 V C -0.209 176.003 176.094 0.198 0.000 1.031 539 V CA -0.734 61.667 62.300 0.169 0.000 0.871 539 V CB 2.076 33.906 31.823 0.012 0.000 0.988 539 V HN 0.429 nan 8.190 nan 0.000 0.432 540 V N 5.539 125.492 119.914 0.065 0.000 2.540 540 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 540 V C -0.093 176.004 176.094 0.005 0.000 1.035 540 V CA -0.814 61.553 62.300 0.113 0.000 0.873 540 V CB 2.062 33.936 31.823 0.085 0.000 0.992 540 V HN 0.786 nan 8.190 nan 0.000 0.428 541 R N 3.541 124.074 120.500 0.054 0.000 2.294 541 R HA 0.390 4.730 4.340 -0.000 0.000 0.319 541 R C -0.331 175.994 176.300 0.042 0.000 0.984 541 R CA -0.456 55.650 56.100 0.009 0.000 0.861 541 R CB 1.316 31.631 30.300 0.023 0.000 1.104 541 R HN 0.766 nan 8.270 nan 0.000 0.451 542 N N 3.406 122.116 118.700 0.017 0.000 2.456 542 N HA 0.040 4.780 4.740 -0.000 0.000 0.296 542 N C 0.953 176.471 175.510 0.015 0.000 1.102 542 N CA -0.428 52.637 53.050 0.025 0.000 0.924 542 N CB 1.326 39.826 38.487 0.021 0.000 1.186 542 N HN 0.477 nan 8.380 nan 0.000 0.492 543 M N 2.513 122.118 119.600 0.009 0.000 2.358 543 M HA 0.017 4.497 4.480 -0.000 0.000 0.264 543 M C 1.175 177.473 176.300 -0.003 0.000 1.064 543 M CA 1.453 56.753 55.300 0.001 0.000 1.093 543 M CB -0.349 32.246 32.600 -0.008 0.000 1.401 543 M HN 0.417 nan 8.290 nan 0.000 0.440 544 K N 0.699 121.102 120.400 0.005 0.000 2.442 544 K HA 0.073 4.393 4.320 -0.000 0.000 0.198 544 K C 1.844 178.447 176.600 0.005 0.000 1.042 544 K CA 0.894 57.184 56.287 0.005 0.000 0.958 544 K CB -0.461 32.050 32.500 0.019 0.000 0.766 544 K HN 0.656 nan 8.250 nan 0.000 0.474 545 G N 0.074 108.880 108.800 0.009 0.000 2.920 545 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.208 545 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.208 545 G C 1.165 176.068 174.900 0.005 0.000 1.159 545 G CA 0.251 45.361 45.100 0.017 0.000 0.784 545 G HN 0.351 nan 8.290 nan 0.000 0.535 546 G N 0.424 109.213 108.800 -0.019 0.000 2.572 546 G HA2 0.162 4.122 3.960 -0.000 0.000 0.216 546 G HA3 0.162 4.122 3.960 -0.000 0.000 0.216 546 G C 1.760 176.612 174.900 -0.080 0.000 1.133 546 G CA 1.337 46.414 45.100 -0.038 0.000 0.791 546 G HN 0.632 nan 8.290 nan 0.000 0.538 547 K N 0.324 120.645 120.400 -0.132 0.000 2.097 547 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 547 K C 1.761 178.107 176.600 -0.423 0.000 1.049 547 K CA 1.488 57.597 56.287 -0.296 0.000 0.933 547 K CB -0.689 31.576 32.500 -0.392 0.000 0.717 547 K HN 0.552 nan 8.250 nan 0.000 0.442 548 H N -1.372 117.698 119.070 0.000 0.000 2.567 548 H HA 0.375 4.931 4.556 -0.000 0.000 0.267 548 H C -0.754 174.581 175.328 0.011 0.000 1.148 548 H CA 0.163 56.215 56.048 0.006 0.000 1.031 548 H CB 0.559 30.330 29.762 0.015 0.000 1.691 548 H HN 0.355 nan 8.280 nan 0.000 0.588 549 S N 1.107 116.844 115.700 0.062 0.000 2.566 549 S HA 0.199 4.669 4.470 -0.000 0.000 0.273 549 S C 0.389 174.957 174.600 -0.054 0.000 1.157 549 S CA -0.853 57.377 58.200 0.050 0.000 0.938 549 S CB 1.270 64.524 63.200 0.089 0.000 1.087 549 S HN 0.467 nan 8.310 nan 0.000 0.474 550 K N 2.686 122.971 120.400 -0.191 0.000 2.417 550 K HA 0.153 4.473 4.320 -0.000 0.000 0.196 550 K C -0.051 176.234 176.600 -0.525 0.000 1.023 550 K CA 0.279 56.359 56.287 -0.344 0.000 1.122 550 K CB -0.155 32.098 32.500 -0.412 0.000 0.850 550 K HN 0.631 nan 8.250 nan 0.000 0.521 551 Y N 1.272 121.451 120.300 -0.201 0.000 2.507 551 Y HA 0.304 4.854 4.550 -0.000 0.000 0.263 551 Y C 1.211 177.029 175.900 -0.136 0.000 1.093 551 Y CA -0.443 57.466 58.100 -0.319 0.000 1.285 551 Y CB 0.264 38.355 38.460 -0.615 0.000 1.115 551 Y HN 0.100 nan 8.280 nan 0.000 0.533 552 A N 3.120 125.956 122.820 0.026 0.000 2.483 552 A HA 0.212 4.532 4.320 -0.000 0.000 0.238 552 A C -2.061 175.545 177.584 0.037 0.000 1.070 552 A CA -1.024 51.030 52.037 0.029 0.000 0.770 552 A CB -0.600 18.404 19.000 0.006 0.000 1.008 552 A HN 0.056 nan 8.150 nan 0.000 0.497 553 P HA 0.229 nan 4.420 nan 0.000 0.274 553 P C 0.564 177.873 177.300 0.016 0.000 1.237 553 P CA 0.367 63.494 63.100 0.044 0.000 0.793 553 P CB 1.178 32.904 31.700 0.044 0.000 0.977 554 A N 1.450 124.277 122.820 0.012 0.000 2.015 554 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 554 A C 1.029 178.613 177.584 -0.000 0.000 1.163 554 A CA 1.289 53.329 52.037 0.004 0.000 0.646 554 A CB -0.460 18.546 19.000 0.009 0.000 0.806 554 A HN 0.735 nan 8.150 nan 0.000 0.448 555 E N -2.943 117.252 120.200 -0.008 0.000 2.383 555 E HA 0.461 4.811 4.350 -0.000 0.000 0.275 555 E C 0.468 177.033 176.600 -0.057 0.000 0.918 555 E CA -0.282 56.102 56.400 -0.027 0.000 0.764 555 E CB 1.396 31.088 29.700 -0.014 0.000 1.252 555 E HN 0.753 nan 8.360 nan 0.000 0.449 556 G N 2.825 111.567 108.800 -0.097 0.000 2.582 556 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.288 556 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.288 556 G C -0.510 174.378 174.900 -0.019 0.000 1.247 556 G CA 0.151 45.181 45.100 -0.117 0.000 0.972 556 G HN 0.650 nan 8.290 nan 0.000 0.557 557 N N 0.449 119.182 118.700 0.053 0.000 2.269 557 N HA 0.588 5.327 4.740 -0.000 0.000 0.304 557 N C -0.403 175.242 175.510 0.225 0.000 1.072 557 N CA -0.594 52.553 53.050 0.162 0.000 0.802 557 N CB 2.334 40.963 38.487 0.237 0.000 1.348 557 N HN 0.725 nan 8.380 nan 0.000 0.484 558 R N 1.546 122.176 120.500 0.217 0.000 2.575 558 R HA 0.208 4.548 4.340 -0.000 0.000 0.293 558 R C -1.451 175.037 176.300 0.312 0.000 0.983 558 R CA -0.652 55.560 56.100 0.188 0.000 0.887 558 R CB 1.371 31.733 30.300 0.104 0.000 1.184 558 R HN 0.523 nan 8.270 nan 0.000 0.445 559 Y N 3.825 124.250 120.300 0.209 0.000 2.436 559 Y HA 0.158 4.708 4.550 -0.000 0.000 0.343 559 Y C -0.285 175.726 175.900 0.185 0.000 1.008 559 Y CA -0.083 58.175 58.100 0.264 0.000 1.241 559 Y CB 1.080 39.737 38.460 0.329 0.000 1.153 559 Y HN 0.668 nan 8.280 nan 0.000 0.521 560 D N 4.003 124.278 120.400 -0.207 0.000 2.369 560 D HA 0.319 4.959 4.640 -0.000 0.000 0.211 560 D C 0.908 177.027 176.300 -0.303 0.000 1.077 560 D CA 1.102 55.017 54.000 -0.141 0.000 0.842 560 D CB 0.361 41.308 40.800 0.245 0.000 0.947 560 D HN 0.909 nan 8.370 nan 0.000 0.509 561 G N 0.345 108.611 108.800 -0.890 0.000 2.466 561 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.316 561 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.316 561 G C -1.015 173.906 174.900 0.035 0.000 1.270 561 G CA -0.933 43.880 45.100 -0.478 0.000 0.982 561 G HN 0.010 nan 8.290 nan 0.000 0.506 562 I N 0.795 121.399 120.570 0.056 0.000 2.396 562 I HA 0.601 4.771 4.170 -0.000 0.000 0.292 562 I C 0.021 176.156 176.117 0.029 0.000 0.999 562 I CA -0.300 61.092 61.300 0.154 0.000 1.310 562 I CB 0.753 38.816 38.000 0.104 0.000 1.404 562 I HN 0.535 nan 8.210 nan 0.000 0.496 563 Y N 4.718 125.090 120.300 0.121 0.000 2.633 563 Y HA 0.523 5.073 4.550 -0.000 0.000 0.339 563 Y C 0.104 176.068 175.900 0.106 0.000 1.045 563 Y CA -0.926 57.242 58.100 0.112 0.000 1.098 563 Y CB 1.977 40.505 38.460 0.113 0.000 1.296 563 Y HN 0.315 nan 8.280 nan 0.000 0.494 564 K N 0.727 121.309 120.400 0.302 0.000 2.477 564 K HA 0.499 4.819 4.320 -0.000 0.000 0.255 564 K C -1.624 175.117 176.600 0.236 0.000 0.952 564 K CA -0.951 55.492 56.287 0.260 0.000 0.826 564 K CB 2.544 35.252 32.500 0.346 0.000 1.331 564 K HN 0.359 nan 8.250 nan 0.000 0.437 565 V N 2.973 123.011 119.914 0.206 0.000 2.356 565 V HA 0.030 4.150 4.120 -0.000 0.000 0.258 565 V C 1.497 177.764 176.094 0.288 0.000 1.065 565 V CA -0.196 62.236 62.300 0.220 0.000 0.935 565 V CB 0.688 32.644 31.823 0.221 0.000 1.061 565 V HN 0.552 nan 8.190 nan 0.000 0.484 566 V N 4.562 124.628 119.914 0.252 0.000 2.548 566 V HA -0.028 4.092 4.120 -0.000 0.000 0.249 566 V C 0.815 177.058 176.094 0.249 0.000 1.055 566 V CA 1.793 64.235 62.300 0.236 0.000 1.065 566 V CB -0.811 31.060 31.823 0.081 0.000 0.681 566 V HN 1.054 nan 8.190 nan 0.000 0.462 567 K N -0.229 120.356 120.400 0.308 0.000 2.685 567 K HA 0.446 4.766 4.320 -0.000 0.000 0.290 567 K C -1.669 175.221 176.600 0.484 0.000 1.018 567 K CA -0.919 55.560 56.287 0.319 0.000 0.860 567 K CB 1.463 34.076 32.500 0.187 0.000 1.498 567 K HN 0.101 nan 8.250 nan 0.000 0.390 568 Y N -1.885 118.597 120.300 0.303 0.000 2.544 568 Y HA 0.846 5.396 4.550 -0.000 0.000 0.342 568 Y C -1.715 174.383 175.900 0.331 0.000 1.062 568 Y CA -1.016 57.147 58.100 0.105 0.000 1.023 568 Y CB 1.432 39.730 38.460 -0.270 0.000 1.308 568 Y HN 0.995 nan 8.280 nan 0.000 0.457 569 W N 1.324 122.666 121.300 0.071 0.000 3.059 569 W HA 0.859 5.519 4.660 -0.000 0.000 0.329 569 W C -3.611 172.742 176.519 -0.277 0.000 1.246 569 W CA -2.083 55.253 57.345 -0.016 0.000 1.190 569 W CB 1.162 30.555 29.460 -0.113 0.000 1.423 569 W HN 0.484 nan 8.180 nan 0.000 0.571 570 P HA 0.463 nan 4.420 nan 0.000 0.296 570 P C -1.403 175.689 177.300 -0.346 0.000 1.301 570 P CA -0.191 62.309 63.100 -1.000 0.000 0.862 570 P CB 2.535 33.391 31.700 -1.407 0.000 1.046 571 E N 0.981 120.994 120.200 -0.311 0.000 2.388 571 E HA 0.324 4.674 4.350 -0.000 0.000 0.281 571 E C -0.886 175.661 176.600 -0.089 0.000 1.046 571 E CA -1.165 55.183 56.400 -0.085 0.000 0.825 571 E CB 0.821 30.596 29.700 0.126 0.000 1.243 571 E HN 0.171 nan 8.360 nan 0.000 0.438 572 R N 1.477 121.948 120.500 -0.048 0.000 2.480 572 R HA 0.219 4.559 4.340 -0.000 0.000 0.303 572 R C 0.516 176.806 176.300 -0.016 0.000 0.985 572 R CA 0.661 56.738 56.100 -0.039 0.000 1.051 572 R CB 0.538 30.809 30.300 -0.049 0.000 0.935 572 R HN 0.655 nan 8.270 nan 0.000 0.410 573 G N 1.676 110.478 108.800 0.002 0.000 2.588 573 G HA2 0.047 4.007 3.960 -0.000 0.000 0.281 573 G HA3 0.047 4.007 3.960 -0.000 0.000 0.281 573 G C 0.498 175.404 174.900 0.010 0.000 1.236 573 G CA -0.621 44.492 45.100 0.022 0.000 0.969 573 G HN 0.505 nan 8.290 nan 0.000 0.504 574 K N -0.486 119.924 120.400 0.016 0.000 2.281 574 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 574 K C 2.531 179.130 176.600 -0.002 0.000 1.046 574 K CA 1.585 57.873 56.287 0.001 0.000 0.938 574 K CB 0.020 32.520 32.500 -0.000 0.000 0.737 574 K HN 0.440 nan 8.250 nan 0.000 0.458 575 S N -1.004 114.713 115.700 0.029 0.000 2.558 575 S HA 0.141 4.611 4.470 -0.000 0.000 0.217 575 S C 1.516 176.074 174.600 -0.070 0.000 0.975 575 S CA 0.302 58.533 58.200 0.052 0.000 0.912 575 S CB 0.363 63.673 63.200 0.183 0.000 0.776 575 S HN 0.440 nan 8.310 nan 0.000 0.526 576 G N 0.207 108.938 108.800 -0.116 0.000 2.217 576 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 576 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 576 G C -0.089 174.594 174.900 -0.362 0.000 0.990 576 G CA 0.087 45.023 45.100 -0.273 0.000 0.627 576 G HN 0.486 nan 8.290 nan 0.000 0.522 577 F N 0.104 120.045 119.950 -0.014 0.000 2.378 577 F HA 0.739 5.266 4.527 -0.000 0.000 0.325 577 F C 0.802 176.583 175.800 -0.032 0.000 1.097 577 F CA -1.156 56.834 58.000 -0.015 0.000 1.079 577 F CB 0.948 39.947 39.000 -0.002 0.000 1.240 577 F HN 0.060 nan 8.300 nan 0.000 0.519 578 L N 2.634 123.958 121.223 0.168 0.000 2.453 578 L HA 0.440 4.780 4.340 -0.000 0.000 0.272 578 L C -0.458 176.405 176.870 -0.012 0.000 1.182 578 L CA 0.112 54.955 54.840 0.006 0.000 0.858 578 L CB 0.389 42.428 42.059 -0.033 0.000 1.120 578 L HN 0.435 nan 8.230 nan 0.000 0.474 579 V N 0.785 120.623 119.914 -0.128 0.000 3.007 579 V HA 0.542 4.662 4.120 -0.000 0.000 0.311 579 V C -1.204 174.705 176.094 -0.310 0.000 1.120 579 V CA -1.078 61.166 62.300 -0.093 0.000 0.980 579 V CB 1.411 33.234 31.823 0.000 0.000 1.033 579 V HN 0.740 nan 8.190 nan 0.000 0.429 580 W N 2.128 123.377 121.300 -0.085 0.000 2.351 580 W HA 0.758 5.418 4.660 -0.000 0.000 0.311 580 W C 0.548 176.862 176.519 -0.341 0.000 1.168 580 W CA -0.239 56.976 57.345 -0.218 0.000 1.200 580 W CB 1.454 30.869 29.460 -0.077 0.000 1.221 580 W HN 0.486 nan 8.180 nan 0.000 0.519 581 R N 3.179 123.316 120.500 -0.606 0.000 2.599 581 R HA 0.526 4.865 4.340 -0.000 0.000 0.295 581 R C -1.570 174.171 176.300 -0.931 0.000 0.963 581 R CA -1.184 54.463 56.100 -0.754 0.000 0.883 581 R CB 1.893 31.483 30.300 -1.183 0.000 1.171 581 R HN 0.456 nan 8.270 nan 0.000 0.450 582 Y N 1.687 121.883 120.300 -0.174 0.000 2.409 582 Y HA 0.378 4.928 4.550 -0.000 0.000 0.343 582 Y C -0.414 175.554 175.900 0.114 0.000 0.973 582 Y CA -1.246 56.887 58.100 0.056 0.000 1.064 582 Y CB 1.830 40.347 38.460 0.095 0.000 1.207 582 Y HN 0.317 nan 8.280 nan 0.000 0.452 583 L N 4.747 126.179 121.223 0.348 0.000 2.265 583 L HA 0.616 4.956 4.340 -0.000 0.000 0.289 583 L C -1.656 175.258 176.870 0.073 0.000 1.033 583 L CA -0.491 54.496 54.840 0.246 0.000 0.814 583 L CB 0.465 42.725 42.059 0.335 0.000 1.203 583 L HN 0.542 nan 8.230 nan 0.000 0.423 584 L N 5.463 126.550 121.223 -0.227 0.000 2.346 584 L HA 0.660 4.999 4.340 -0.000 0.000 0.274 584 L C -0.201 176.522 176.870 -0.246 0.000 1.007 584 L CA -0.322 54.315 54.840 -0.338 0.000 0.818 584 L CB 1.769 43.338 42.059 -0.817 0.000 1.284 584 L HN 0.605 nan 8.230 nan 0.000 0.424 585 R N 1.942 122.395 120.500 -0.078 0.000 2.686 585 R HA 0.549 4.889 4.340 -0.000 0.000 0.286 585 R C -0.632 175.625 176.300 -0.072 0.000 0.969 585 R CA -0.909 55.014 56.100 -0.295 0.000 0.898 585 R CB 1.510 31.351 30.300 -0.764 0.000 1.183 585 R HN 0.622 nan 8.270 nan 0.000 0.456 586 R N 1.782 122.061 120.500 -0.369 0.000 2.491 586 R HA 0.004 4.344 4.340 -0.000 0.000 0.283 586 R C -0.961 175.204 176.300 -0.225 0.000 1.072 586 R CA 0.299 55.929 56.100 -0.782 0.000 1.048 586 R CB 0.549 30.365 30.300 -0.806 0.000 0.983 586 R HN 0.505 nan 8.270 nan 0.000 0.450 587 D N 2.792 123.081 120.400 -0.185 0.000 2.552 587 D HA 0.186 4.825 4.640 -0.000 0.000 0.285 587 D C -1.766 174.472 176.300 -0.103 0.000 1.206 587 D CA -0.266 53.708 54.000 -0.043 0.000 0.826 587 D CB 0.344 41.120 40.800 -0.040 0.000 1.179 587 D HN 0.430 nan 8.370 nan 0.000 0.508 588 D N 0.081 120.405 120.400 -0.125 0.000 2.819 588 D HA 0.142 4.782 4.640 -0.000 0.000 0.232 588 D C 1.041 177.289 176.300 -0.086 0.000 1.160 588 D CA -0.327 53.611 54.000 -0.104 0.000 0.858 588 D CB 2.087 42.800 40.800 -0.145 0.000 1.610 588 D HN 0.162 nan 8.370 nan 0.000 0.481 589 T N -0.495 114.024 114.554 -0.058 0.000 3.118 589 T HA 0.066 4.416 4.350 -0.000 0.000 0.260 589 T C 0.588 175.254 174.700 -0.057 0.000 1.139 589 T CA 0.237 62.308 62.100 -0.049 0.000 1.085 589 T CB 0.300 69.150 68.868 -0.030 0.000 0.934 589 T HN 0.178 nan 8.240 nan 0.000 0.518 590 E N 3.236 123.392 120.200 -0.072 0.000 2.249 590 E HA 0.298 4.648 4.350 -0.000 0.000 0.280 590 E C -2.410 174.107 176.600 -0.139 0.000 1.016 590 E CA -2.648 53.701 56.400 -0.086 0.000 0.830 590 E CB 1.140 30.797 29.700 -0.072 0.000 1.081 590 E HN 0.288 nan 8.360 nan 0.000 0.395 591 P HA -0.014 nan 4.420 nan 0.000 0.267 591 P C -0.639 176.473 177.300 -0.313 0.000 1.200 591 P CA -0.040 62.943 63.100 -0.196 0.000 0.772 591 P CB 0.579 32.191 31.700 -0.147 0.000 0.855 592 E N 4.418 124.318 120.200 -0.501 0.000 2.415 592 E HA 0.006 4.355 4.350 -0.000 0.000 0.263 592 E C -1.312 174.853 176.600 -0.726 0.000 0.995 592 E CA -1.072 54.767 56.400 -0.935 0.000 0.915 592 E CB -0.331 28.265 29.700 -1.841 0.000 0.951 592 E HN 0.397 nan 8.360 nan 0.000 0.449 593 P HA -0.130 nan 4.420 nan 0.000 0.236 593 P C 0.053 177.349 177.300 -0.007 0.000 1.172 593 P CA 0.870 63.872 63.100 -0.164 0.000 0.759 593 P CB -0.059 31.619 31.700 -0.038 0.000 0.843 594 W N 0.342 121.685 121.300 0.072 0.000 3.177 594 W HA 0.240 4.900 4.660 -0.000 0.000 0.309 594 W C 0.507 177.068 176.519 0.070 0.000 1.224 594 W CA 0.152 57.547 57.345 0.084 0.000 1.718 594 W CB -1.365 28.192 29.460 0.161 0.000 1.078 594 W HN -0.210 nan 8.180 nan 0.000 0.618 595 T N -1.664 112.828 114.554 -0.104 0.000 2.862 595 T HA 0.352 4.702 4.350 -0.000 0.000 0.276 595 T C 1.175 175.876 174.700 0.001 0.000 0.974 595 T CA -0.369 61.731 62.100 0.000 0.000 0.966 595 T CB 1.963 70.763 68.868 -0.112 0.000 1.072 595 T HN 0.005 nan 8.240 nan 0.000 0.538 596 R N 0.797 121.309 120.500 0.020 0.000 2.080 596 R HA -0.027 4.313 4.340 -0.000 0.000 0.236 596 R C 2.928 179.218 176.300 -0.015 0.000 1.137 596 R CA 2.665 58.772 56.100 0.012 0.000 0.943 596 R CB -1.492 28.819 30.300 0.018 0.000 0.846 596 R HN 0.934 nan 8.270 nan 0.000 0.431 597 E N -0.584 119.597 120.200 -0.033 0.000 2.097 597 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 597 E C 2.146 178.705 176.600 -0.067 0.000 1.000 597 E CA 1.600 57.972 56.400 -0.048 0.000 0.804 597 E CB -1.580 28.085 29.700 -0.058 0.000 0.740 597 E HN 0.658 nan 8.360 nan 0.000 0.454 598 G N 0.656 109.394 108.800 -0.103 0.000 2.421 598 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.216 598 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.216 598 G C 1.919 176.780 174.900 -0.064 0.000 1.171 598 G CA 1.130 46.158 45.100 -0.119 0.000 0.775 598 G HN 0.533 nan 8.290 nan 0.000 0.543 599 K N 0.257 120.636 120.400 -0.035 0.000 2.147 599 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 599 K C 2.065 178.656 176.600 -0.014 0.000 1.049 599 K CA 1.269 57.549 56.287 -0.011 0.000 0.936 599 K CB -0.052 32.454 32.500 0.010 0.000 0.722 599 K HN 0.150 nan 8.250 nan 0.000 0.446 600 D N 0.392 120.781 120.400 -0.018 0.000 2.103 600 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 600 D C 1.902 178.189 176.300 -0.020 0.000 0.978 600 D CA 0.930 54.921 54.000 -0.015 0.000 0.829 600 D CB -0.078 40.713 40.800 -0.014 0.000 0.981 600 D HN -0.027 nan 8.370 nan 0.000 0.464 601 R N 0.569 121.051 120.500 -0.030 0.000 2.096 601 R HA -0.094 4.246 4.340 -0.000 0.000 0.240 601 R C 2.053 178.336 176.300 -0.028 0.000 1.139 601 R CA 1.859 57.940 56.100 -0.032 0.000 0.952 601 R CB -1.048 29.224 30.300 -0.046 0.000 0.854 601 R HN 0.060 nan 8.270 nan 0.000 0.436 602 T N 0.257 114.792 114.554 -0.032 0.000 2.759 602 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 602 T C 1.750 176.436 174.700 -0.023 0.000 1.042 602 T CA 1.614 63.696 62.100 -0.031 0.000 1.140 602 T CB -0.252 68.597 68.868 -0.031 0.000 0.864 602 T HN 0.328 nan 8.240 nan 0.000 0.455 603 R N 0.472 120.962 120.500 -0.017 0.000 2.073 603 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 603 R C 2.402 178.696 176.300 -0.010 0.000 1.120 603 R CA 0.961 57.054 56.100 -0.011 0.000 0.967 603 R CB -0.055 30.241 30.300 -0.007 0.000 0.862 603 R HN 0.203 nan 8.270 nan 0.000 0.436 604 Q N 0.314 120.107 119.800 -0.012 0.000 2.291 604 Q HA -0.060 4.280 4.340 -0.000 0.000 0.205 604 Q C 1.730 177.725 176.000 -0.010 0.000 0.970 604 Q CA 0.965 56.762 55.803 -0.010 0.000 0.876 604 Q CB 0.246 28.978 28.738 -0.010 0.000 0.935 604 Q HN 0.437 nan 8.270 nan 0.000 0.455 605 L N -1.267 119.948 121.223 -0.013 0.000 2.607 605 L HA 0.187 4.527 4.340 -0.000 0.000 0.228 605 L C 1.001 177.863 176.870 -0.015 0.000 1.123 605 L CA 0.313 55.145 54.840 -0.013 0.000 0.890 605 L CB 0.022 42.072 42.059 -0.015 0.000 1.103 605 L HN 0.217 nan 8.230 nan 0.000 0.468 606 G N 1.440 110.232 108.800 -0.015 0.000 2.249 606 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.273 606 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.273 606 G C 0.243 175.129 174.900 -0.023 0.000 1.036 606 G CA -0.016 45.076 45.100 -0.013 0.000 0.824 606 G HN 0.260 nan 8.290 nan 0.000 0.504 607 L N 0.858 122.060 121.223 -0.036 0.000 2.416 607 L HA 0.573 4.912 4.340 -0.000 0.000 0.272 607 L C 1.049 177.883 176.870 -0.060 0.000 1.161 607 L CA 0.528 55.332 54.840 -0.061 0.000 0.845 607 L CB 0.825 42.836 42.059 -0.080 0.000 1.119 607 L HN 0.463 nan 8.230 nan 0.000 0.464 608 T N 0.097 114.606 114.554 -0.075 0.000 2.883 608 T HA 0.442 4.792 4.350 -0.000 0.000 0.301 608 T C -0.450 174.186 174.700 -0.107 0.000 1.158 608 T CA -1.020 61.047 62.100 -0.056 0.000 1.007 608 T CB 1.659 70.526 68.868 -0.001 0.000 1.186 608 T HN 0.389 nan 8.240 nan 0.000 0.499 609 M N 2.300 121.838 119.600 -0.104 0.000 2.284 609 M HA 0.191 4.671 4.480 -0.000 0.000 0.351 609 M C -0.185 175.954 176.300 -0.268 0.000 1.443 609 M CA 0.575 55.725 55.300 -0.250 0.000 1.031 609 M CB -0.323 32.102 32.600 -0.292 0.000 1.893 609 M HN 0.626 nan 8.290 nan 0.000 0.456 610 Q N 4.124 123.725 119.800 -0.331 0.000 2.241 610 Q HA 0.423 4.763 4.340 -0.000 0.000 0.254 610 Q C -1.613 174.250 176.000 -0.228 0.000 0.917 610 Q CA -0.368 55.350 55.803 -0.142 0.000 0.919 610 Q CB 1.398 30.104 28.738 -0.054 0.000 1.237 610 Q HN 0.706 nan 8.270 nan 0.000 0.434 611 Y N 0.761 121.124 120.300 0.105 0.000 2.524 611 Y HA 0.395 4.945 4.550 -0.000 0.000 0.344 611 Y C -2.061 173.945 175.900 0.177 0.000 1.012 611 Y CA -2.700 55.483 58.100 0.137 0.000 1.068 611 Y CB 1.082 39.683 38.460 0.234 0.000 1.249 611 Y HN 0.514 nan 8.280 nan 0.000 0.468 612 P HA 0.131 nan 4.420 nan 0.000 0.266 612 P C -0.403 177.058 177.300 0.267 0.000 1.195 612 P CA 0.044 63.300 63.100 0.259 0.000 0.768 612 P CB 0.327 32.150 31.700 0.205 0.000 0.838 613 E N 1.801 122.108 120.200 0.179 0.000 2.480 613 E HA 0.331 4.681 4.350 -0.000 0.000 0.258 613 E C 1.416 178.101 176.600 0.142 0.000 0.984 613 E CA 0.299 56.786 56.400 0.145 0.000 0.930 613 E CB -1.120 28.637 29.700 0.096 0.000 0.936 613 E HN 0.892 nan 8.360 nan 0.000 0.466 614 G N 0.899 109.777 108.800 0.130 0.000 2.217 614 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.246 614 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.246 614 G C 1.134 176.103 174.900 0.116 0.000 0.990 614 G CA 1.149 46.306 45.100 0.096 0.000 0.627 614 G HN 1.252 nan 8.290 nan 0.000 0.522 615 Y N 1.268 121.616 120.300 0.080 0.000 2.114 615 Y HA 0.109 4.659 4.550 -0.000 0.000 0.284 615 Y C 2.726 178.648 175.900 0.037 0.000 1.143 615 Y CA 2.365 60.528 58.100 0.103 0.000 1.135 615 Y CB -0.467 38.140 38.460 0.245 0.000 0.980 615 Y HN 0.280 nan 8.280 nan 0.000 0.499 616 L N 0.107 121.257 121.223 -0.121 0.000 2.042 616 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 616 L C 2.851 179.575 176.870 -0.243 0.000 1.076 616 L CA 1.837 56.493 54.840 -0.305 0.000 0.749 616 L CB -1.247 40.664 42.059 -0.247 0.000 0.893 616 L HN 0.497 nan 8.230 nan 0.000 0.432 617 E N 0.281 120.400 120.200 -0.137 0.000 2.047 617 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 617 E C 2.270 178.801 176.600 -0.116 0.000 0.987 617 E CA 1.321 57.661 56.400 -0.100 0.000 0.799 617 E CB -0.801 28.870 29.700 -0.049 0.000 0.752 617 E HN 0.564 nan 8.360 nan 0.000 0.449 618 A N 0.434 123.180 122.820 -0.123 0.000 1.940 618 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 618 A C 2.436 179.926 177.584 -0.158 0.000 1.176 618 A CA 1.706 53.676 52.037 -0.111 0.000 0.631 618 A CB -0.472 18.482 19.000 -0.077 0.000 0.814 618 A HN 0.737 nan 8.150 nan 0.000 0.446 619 L N -1.742 119.310 121.223 -0.286 0.000 2.418 619 L HA 0.187 4.527 4.340 -0.000 0.000 0.218 619 L C 2.276 179.041 176.870 -0.175 0.000 1.125 619 L CA 1.167 55.842 54.840 -0.276 0.000 0.835 619 L CB -0.135 41.622 42.059 -0.503 0.000 0.953 619 L HN 0.293 nan 8.230 nan 0.000 0.454 620 A N -0.236 122.489 122.820 -0.158 0.000 2.030 620 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 620 A C 1.781 179.321 177.584 -0.074 0.000 1.164 620 A CA 0.769 52.742 52.037 -0.106 0.000 0.697 620 A CB -0.390 18.550 19.000 -0.099 0.000 0.827 620 A HN 0.518 nan 8.150 nan 0.000 0.457 621 N N 0.658 119.315 118.700 -0.072 0.000 2.381 621 N HA -0.021 4.719 4.740 -0.000 0.000 0.182 621 N C 1.107 176.593 175.510 -0.041 0.000 1.025 621 N CA 1.265 54.285 53.050 -0.049 0.000 0.888 621 N CB -0.442 38.019 38.487 -0.043 0.000 0.965 621 N HN 0.664 nan 8.380 nan 0.000 0.438 622 K N 0.000 120.371 120.400 -0.048 0.000 2.780 622 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 622 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 622 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 622 K HN 0.000 nan 8.250 nan 0.000 0.543