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 1z0v_1_C DATA FIRST_RESID 418 DATA SEQUENCE LFITEGYEVG RVNGLAVIGE SAGIVLPIIA EVTPSMXXXE GRVIATGRLQ DATA SEQUENCE EIAREAVMNV SAIIKKYTGR DISNMDVHIQ FVGTYEGVEG DSASISIATA DATA SEQUENCE VISAIEGIPV DQSVAMTGSL SVKGEVLPVG GVTQKIEAAI QAGLKKVIIP DATA SEQUENCE KDNIDDVLLD AEHEGKIEVI PVSRINEVLE HVLEDGKKKN RLMSKFK 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 418 L HA 0.000 nan 4.340 nan 0.000 0.249 418 L C 0.000 176.814 176.870 -0.093 0.000 1.165 418 L CA 0.000 54.745 54.840 -0.159 0.000 0.813 418 L CB 0.000 42.072 42.059 0.023 0.000 0.961 419 F N 1.012 120.992 119.950 0.049 0.000 2.470 419 F HA 0.804 5.332 4.527 0.001 0.000 0.329 419 F C 0.100 175.912 175.800 0.020 0.000 1.072 419 F CA -1.525 56.499 58.000 0.041 0.000 0.989 419 F CB 0.255 39.279 39.000 0.040 0.000 1.193 419 F HN -0.130 nan 8.300 nan 0.000 0.481 420 I N 0.695 121.330 120.570 0.108 0.000 2.428 420 I HA 0.404 4.574 4.170 0.001 0.000 0.296 420 I C 0.590 176.798 176.117 0.152 0.000 0.985 420 I CA -0.596 60.736 61.300 0.053 0.000 1.260 420 I CB 1.833 39.848 38.000 0.025 0.000 1.389 420 I HN 0.838 nan 8.210 nan 0.000 0.484 421 T N -0.029 114.594 114.554 0.115 0.000 3.228 421 T HA 0.441 4.791 4.350 0.001 0.000 0.278 421 T C -0.092 174.633 174.700 0.042 0.000 1.014 421 T CA -0.389 61.785 62.100 0.124 0.000 0.904 421 T CB -0.308 68.670 68.868 0.184 0.000 1.110 421 T HN 0.759 nan 8.240 nan 0.000 0.541 422 E N -0.497 119.714 120.200 0.017 0.000 2.537 422 E HA 0.504 4.854 4.350 0.001 0.000 0.301 422 E C -0.210 176.396 176.600 0.011 0.000 0.990 422 E CA 0.208 56.613 56.400 0.008 0.000 0.828 422 E CB 0.886 30.600 29.700 0.024 0.000 1.243 422 E HN 0.607 nan 8.360 nan 0.000 0.414 423 G N 1.636 110.444 108.800 0.015 0.000 2.373 423 G HA2 -0.010 3.951 3.960 0.001 0.000 0.634 423 G HA3 -0.010 3.951 3.960 0.001 0.000 0.634 423 G C -1.924 172.996 174.900 0.035 0.000 1.267 423 G CA -0.629 44.530 45.100 0.098 0.000 1.008 423 G HN 0.400 nan 8.290 nan 0.000 0.497 424 Y N 0.598 120.909 120.300 0.018 0.000 2.504 424 Y HA 0.624 5.174 4.550 0.001 0.000 0.344 424 Y C -0.112 175.798 175.900 0.017 0.000 1.023 424 Y CA -0.685 57.426 58.100 0.018 0.000 1.020 424 Y CB 2.558 41.027 38.460 0.014 0.000 1.282 424 Y HN 0.629 nan 8.280 nan 0.000 0.454 425 E N 1.709 121.998 120.200 0.148 0.000 2.366 425 E HA 0.345 4.695 4.350 0.001 0.000 0.278 425 E C -1.489 175.161 176.600 0.085 0.000 0.923 425 E CA -1.028 55.432 56.400 0.101 0.000 0.761 425 E CB 2.918 32.655 29.700 0.062 0.000 1.231 425 E HN 0.276 nan 8.360 nan 0.000 0.443 426 V N 1.234 121.189 119.914 0.069 0.000 2.529 426 V HA 0.299 4.420 4.120 0.001 0.000 0.292 426 V C 1.259 177.376 176.094 0.039 0.000 1.028 426 V CA 1.558 63.891 62.300 0.055 0.000 1.074 426 V CB 0.397 32.246 31.823 0.043 0.000 0.958 426 V HN 1.019 nan 8.190 nan 0.000 0.481 427 G N 4.227 113.046 108.800 0.032 0.000 2.204 427 G HA2 -0.217 3.743 3.960 0.001 0.000 0.244 427 G HA3 -0.217 3.743 3.960 0.001 0.000 0.244 427 G C -0.057 174.847 174.900 0.007 0.000 1.062 427 G CA 0.241 45.350 45.100 0.016 0.000 0.798 427 G HN 0.882 nan 8.290 nan 0.000 0.496 428 R N -0.661 119.846 120.500 0.013 0.000 2.772 428 R HA 0.569 4.909 4.340 0.001 0.000 0.288 428 R C -1.020 175.287 176.300 0.012 0.000 1.365 428 R CA -0.336 55.773 56.100 0.014 0.000 1.023 428 R CB 1.331 31.646 30.300 0.025 0.000 1.261 428 R HN 0.391 nan 8.270 nan 0.000 0.422 429 V N 3.751 123.671 119.914 0.010 0.000 2.656 429 V HA 0.494 4.614 4.120 0.001 0.000 0.307 429 V C -0.634 175.471 176.094 0.018 0.000 1.051 429 V CA -1.109 61.193 62.300 0.003 0.000 0.893 429 V CB 2.366 34.186 31.823 -0.005 0.000 0.999 429 V HN 0.628 nan 8.190 nan 0.000 0.426 430 N N 3.434 122.137 118.700 0.004 0.000 2.521 430 N HA 0.351 5.092 4.740 0.001 0.000 0.236 430 N C 0.397 175.888 175.510 -0.033 0.000 1.067 430 N CA 0.089 53.138 53.050 -0.003 0.000 0.939 430 N CB 1.667 40.137 38.487 -0.029 0.000 1.201 430 N HN 0.912 nan 8.380 nan 0.000 0.511 431 G N 0.823 109.613 108.800 -0.017 0.000 2.651 431 G HA2 0.494 4.454 3.960 0.001 0.000 0.260 431 G HA3 0.494 4.454 3.960 0.001 0.000 0.260 431 G C -0.283 174.572 174.900 -0.075 0.000 1.216 431 G CA -0.349 44.729 45.100 -0.036 0.000 0.913 431 G HN 0.450 nan 8.290 nan 0.000 0.535 432 L N -0.073 121.100 121.223 -0.083 0.000 2.386 432 L HA 0.728 5.068 4.340 0.001 0.000 0.271 432 L C 0.347 177.159 176.870 -0.097 0.000 0.993 432 L CA -0.643 54.137 54.840 -0.099 0.000 0.819 432 L CB 2.112 44.115 42.059 -0.093 0.000 1.294 432 L HN 0.757 nan 8.230 nan 0.000 0.414 433 A N 1.858 124.617 122.820 -0.103 0.000 2.504 433 A HA 0.911 5.231 4.320 0.001 0.000 0.285 433 A C -1.132 176.412 177.584 -0.067 0.000 1.261 433 A CA -0.560 51.418 52.037 -0.097 0.000 0.741 433 A CB 1.940 20.854 19.000 -0.143 0.000 1.327 433 A HN 0.515 nan 8.150 nan 0.000 0.441 434 V N -0.784 119.097 119.914 -0.056 0.000 2.459 434 V HA 0.751 4.872 4.120 0.001 0.000 0.295 434 V C -0.483 175.598 176.094 -0.021 0.000 1.029 434 V CA -0.595 61.685 62.300 -0.034 0.000 0.874 434 V CB 0.800 32.605 31.823 -0.030 0.000 0.985 434 V HN 0.778 nan 8.190 nan 0.000 0.438 435 I N 3.868 124.435 120.570 -0.005 0.000 2.312 435 I HA 0.742 4.913 4.170 0.001 0.000 0.291 435 I C 1.480 177.598 176.117 0.001 0.000 1.031 435 I CA 0.135 61.440 61.300 0.009 0.000 1.293 435 I CB 0.450 38.463 38.000 0.022 0.000 1.403 435 I HN 0.970 nan 8.210 nan 0.000 0.484 436 G N 5.139 113.938 108.800 -0.001 0.000 2.787 436 G HA2 -0.368 3.592 3.960 0.001 0.000 0.374 436 G HA3 -0.368 3.592 3.960 0.001 0.000 0.374 436 G C 1.130 176.026 174.900 -0.007 0.000 1.003 436 G CA 1.222 46.319 45.100 -0.005 0.000 0.833 436 G HN 0.694 nan 8.290 nan 0.000 0.824 437 E N 0.369 120.566 120.200 -0.005 0.000 2.001 437 E HA 0.167 4.518 4.350 0.001 0.000 0.193 437 E C 1.106 177.703 176.600 -0.006 0.000 0.994 437 E CA 1.230 57.627 56.400 -0.005 0.000 0.815 437 E CB -0.349 29.349 29.700 -0.004 0.000 0.770 437 E HN 0.280 nan 8.360 nan 0.000 0.453 438 S N -1.489 114.208 115.700 -0.005 0.000 2.668 438 S HA 0.676 5.146 4.470 0.001 0.000 0.277 438 S C -1.584 173.014 174.600 -0.003 0.000 1.170 438 S CA 0.010 58.207 58.200 -0.006 0.000 0.994 438 S CB 1.756 64.953 63.200 -0.005 0.000 1.051 438 S HN 0.330 nan 8.310 nan 0.000 0.484 439 A N 2.444 125.260 122.820 -0.006 0.000 1.546 439 A HA 0.524 4.845 4.320 0.001 0.000 0.249 439 A C -0.012 177.565 177.584 -0.012 0.000 1.020 439 A CA -0.284 51.751 52.037 -0.004 0.000 0.846 439 A CB -0.588 18.413 19.000 0.002 0.000 0.982 439 A HN 1.055 nan 8.150 nan 0.000 0.341 440 G N 0.979 109.766 108.800 -0.021 0.000 2.491 440 G HA2 0.565 4.525 3.960 0.001 0.000 0.238 440 G HA3 0.565 4.525 3.960 0.001 0.000 0.238 440 G C -0.052 174.828 174.900 -0.034 0.000 1.277 440 G CA 0.248 45.326 45.100 -0.036 0.000 0.851 440 G HN 1.405 nan 8.290 nan 0.000 0.573 441 I N -0.096 120.453 120.570 -0.036 0.000 2.569 441 I HA 0.436 4.606 4.170 0.001 0.000 0.296 441 I C 0.082 176.151 176.117 -0.079 0.000 1.028 441 I CA -1.303 59.984 61.300 -0.021 0.000 1.082 441 I CB 1.869 39.910 38.000 0.068 0.000 1.264 441 I HN 0.224 nan 8.210 nan 0.000 0.429 442 V N 5.156 124.978 119.914 -0.153 0.000 2.637 442 V HA 0.226 4.346 4.120 0.001 0.000 0.296 442 V C -0.170 175.884 176.094 -0.067 0.000 1.046 442 V CA -0.106 62.049 62.300 -0.242 0.000 1.066 442 V CB 1.197 32.611 31.823 -0.681 0.000 0.968 442 V HN 0.630 nan 8.190 nan 0.000 0.483 443 L N 8.470 129.650 121.223 -0.072 0.000 2.485 443 L HA 0.638 4.978 4.340 0.001 0.000 0.260 443 L C -2.619 174.247 176.870 -0.007 0.000 0.998 443 L CA -1.669 53.111 54.840 -0.101 0.000 0.883 443 L CB 1.780 43.682 42.059 -0.263 0.000 1.196 443 L HN 0.384 nan 8.230 nan 0.000 0.443 444 P HA 0.437 nan 4.420 nan 0.000 0.277 444 P C -0.769 176.638 177.300 0.178 0.000 1.240 444 P CA -0.206 62.987 63.100 0.156 0.000 0.798 444 P CB 1.306 33.138 31.700 0.220 0.000 0.979 445 I N 0.044 120.666 120.570 0.086 0.000 2.846 445 I HA 0.597 4.767 4.170 0.001 0.000 0.307 445 I C -0.232 175.862 176.117 -0.039 0.000 1.053 445 I CA -1.511 59.764 61.300 -0.041 0.000 1.050 445 I CB 2.048 39.966 38.000 -0.137 0.000 1.239 445 I HN 0.046 nan 8.210 nan 0.000 0.439 446 I N 1.755 122.278 120.570 -0.079 0.000 2.509 446 I HA 0.753 4.923 4.170 0.001 0.000 0.293 446 I C -0.058 176.009 176.117 -0.083 0.000 1.020 446 I CA -0.985 60.287 61.300 -0.047 0.000 1.088 446 I CB 1.216 39.201 38.000 -0.026 0.000 1.267 446 I HN 0.776 nan 8.210 nan 0.000 0.430 447 A N 5.172 127.962 122.820 -0.051 0.000 2.330 447 A HA 0.822 5.142 4.320 0.001 0.000 0.327 447 A C -0.325 177.264 177.584 0.007 0.000 1.155 447 A CA -0.458 51.557 52.037 -0.037 0.000 0.803 447 A CB 1.369 20.346 19.000 -0.039 0.000 1.208 447 A HN 0.819 nan 8.150 nan 0.000 0.477 448 E N -0.273 119.957 120.200 0.050 0.000 2.410 448 E HA 0.666 5.017 4.350 0.001 0.000 0.269 448 E C -1.301 175.385 176.600 0.142 0.000 0.937 448 E CA -1.041 55.412 56.400 0.088 0.000 0.793 448 E CB 2.560 32.313 29.700 0.089 0.000 1.314 448 E HN 0.806 nan 8.360 nan 0.000 0.447 449 V N -1.667 118.329 119.914 0.136 0.000 2.711 449 V HA 0.721 4.841 4.120 0.001 0.000 0.304 449 V C -0.658 175.511 176.094 0.126 0.000 1.097 449 V CA -0.736 61.630 62.300 0.110 0.000 0.906 449 V CB 1.224 33.070 31.823 0.038 0.000 1.015 449 V HN 0.817 nan 8.190 nan 0.000 0.427 450 T N 2.622 117.277 114.554 0.168 0.000 2.885 450 T HA 0.804 5.155 4.350 0.001 0.000 0.285 450 T C -2.732 172.014 174.700 0.077 0.000 1.019 450 T CA -2.206 59.968 62.100 0.123 0.000 1.010 450 T CB 2.234 71.198 68.868 0.160 0.000 1.022 450 T HN 0.677 nan 8.240 nan 0.000 0.466 451 P HA 0.180 nan 4.420 nan 0.000 0.274 451 P C 0.538 177.858 177.300 0.032 0.000 1.260 451 P CA -0.437 62.680 63.100 0.029 0.000 0.793 451 P CB 0.591 32.305 31.700 0.022 0.000 1.048 452 S N -1.761 113.950 115.700 0.019 0.000 2.559 452 S HA 0.253 4.723 4.470 0.001 0.000 0.226 452 S C 0.617 175.226 174.600 0.016 0.000 1.000 452 S CA -0.254 57.956 58.200 0.017 0.000 0.948 452 S CB -0.730 62.472 63.200 0.004 0.000 0.870 452 S HN 0.360 nan 8.310 nan 0.000 0.497 458 G N 4.265 113.059 108.800 -0.011 0.000 2.224 458 G HA2 0.273 4.234 3.960 0.001 0.000 0.239 458 G HA3 0.273 4.234 3.960 0.001 0.000 0.239 458 G C -0.213 174.668 174.900 -0.030 0.000 1.240 458 G CA -0.008 45.079 45.100 -0.022 0.000 0.896 458 G HN 0.443 nan 8.290 nan 0.000 0.496 459 R N 0.701 121.171 120.500 -0.050 0.000 2.943 459 R HA 0.662 5.003 4.340 0.001 0.000 0.246 459 R C -1.188 175.059 176.300 -0.087 0.000 1.201 459 R CA -1.007 55.060 56.100 -0.055 0.000 1.056 459 R CB 1.908 32.181 30.300 -0.046 0.000 1.243 459 R HN 0.291 nan 8.270 nan 0.000 0.498 460 V N 2.109 121.981 119.914 -0.071 0.000 2.444 460 V HA 0.449 4.570 4.120 0.001 0.000 0.294 460 V C -0.423 175.629 176.094 -0.071 0.000 1.022 460 V CA -0.626 61.621 62.300 -0.087 0.000 0.850 460 V CB 1.549 33.341 31.823 -0.052 0.000 0.992 460 V HN 0.505 nan 8.190 nan 0.000 0.426 461 I N 3.877 124.386 120.570 -0.100 0.000 2.474 461 I HA 0.938 5.108 4.170 0.001 0.000 0.294 461 I C 0.118 176.233 176.117 -0.003 0.000 1.005 461 I CA -0.267 61.017 61.300 -0.027 0.000 1.113 461 I CB 1.999 40.011 38.000 0.020 0.000 1.289 461 I HN 0.821 nan 8.210 nan 0.000 0.436 462 A N 3.482 126.316 122.820 0.023 0.000 2.522 462 A HA 0.818 5.138 4.320 0.001 0.000 0.294 462 A C -0.888 176.735 177.584 0.065 0.000 1.001 462 A CA -0.500 51.552 52.037 0.025 0.000 0.642 462 A CB 1.501 20.503 19.000 0.004 0.000 1.326 462 A HN 0.540 nan 8.150 nan 0.000 0.435 463 T N -0.827 113.788 114.554 0.103 0.000 2.693 463 T HA 0.803 5.153 4.350 0.001 0.000 0.304 463 T C 0.208 175.003 174.700 0.158 0.000 1.471 463 T CA 1.085 63.250 62.100 0.109 0.000 0.993 463 T CB 1.327 70.248 68.868 0.088 0.000 1.554 463 T HN 2.849 nan 8.240 nan 0.000 0.496 464 G N 1.053 109.928 108.800 0.125 0.000 2.888 464 G HA2 -0.203 3.757 3.960 0.001 0.000 0.441 464 G HA3 -0.203 3.757 3.960 0.001 0.000 0.441 464 G C 0.647 175.617 174.900 0.117 0.000 1.461 464 G CA 0.244 45.422 45.100 0.130 0.000 0.897 464 G HN 0.772 nan 8.290 nan 0.000 0.547 465 R N -0.730 119.823 120.500 0.089 0.000 2.293 465 R HA -0.200 4.140 4.340 0.001 0.000 0.270 465 R C 2.026 178.341 176.300 0.026 0.000 1.192 465 R CA 1.993 58.124 56.100 0.052 0.000 1.017 465 R CB -0.443 29.885 30.300 0.046 0.000 0.887 465 R HN 0.531 nan 8.270 nan 0.000 0.480 466 L N 1.521 122.770 121.223 0.044 0.000 2.965 466 L HA 0.069 4.410 4.340 0.001 0.000 0.254 466 L C 2.063 179.054 176.870 0.201 0.000 1.220 466 L CA -0.213 54.626 54.840 -0.002 0.000 1.023 466 L CB 0.239 42.040 42.059 -0.429 0.000 1.355 466 L HN 0.151 nan 8.230 nan 0.000 0.545 467 Q N 0.332 120.235 119.800 0.171 0.000 2.152 467 Q HA -0.286 4.054 4.340 0.001 0.000 0.206 467 Q C 1.610 177.684 176.000 0.122 0.000 0.985 467 Q CA 2.102 58.000 55.803 0.159 0.000 0.863 467 Q CB -0.180 28.619 28.738 0.102 0.000 0.904 467 Q HN 0.481 nan 8.270 nan 0.000 0.422 468 E N 0.989 121.241 120.200 0.087 0.000 2.276 468 E HA -0.051 4.299 4.350 0.001 0.000 0.193 468 E C 1.866 178.502 176.600 0.060 0.000 0.983 468 E CA 0.243 56.679 56.400 0.060 0.000 0.861 468 E CB 0.069 29.792 29.700 0.038 0.000 0.817 468 E HN 0.274 nan 8.360 nan 0.000 0.485 469 I N 1.587 122.196 120.570 0.064 0.000 2.335 469 I HA -0.229 3.942 4.170 0.001 0.000 0.251 469 I C 2.278 178.470 176.117 0.125 0.000 1.129 469 I CA 1.403 62.744 61.300 0.068 0.000 1.402 469 I CB -1.804 36.205 38.000 0.015 0.000 1.069 469 I HN 0.267 nan 8.210 nan 0.000 0.424 470 A N 1.423 124.353 122.820 0.184 0.000 1.832 470 A HA -0.189 4.132 4.320 0.001 0.000 0.214 470 A C 2.478 180.095 177.584 0.056 0.000 1.200 470 A CA 1.460 53.580 52.037 0.138 0.000 0.610 470 A CB -0.661 18.410 19.000 0.119 0.000 0.842 470 A HN 0.341 nan 8.150 nan 0.000 0.444 471 R N 0.202 120.729 120.500 0.045 0.000 2.152 471 R HA -0.147 4.193 4.340 0.001 0.000 0.232 471 R C 2.103 178.415 176.300 0.020 0.000 1.117 471 R CA 1.584 57.697 56.100 0.022 0.000 0.981 471 R CB -0.345 29.968 30.300 0.020 0.000 0.870 471 R HN 0.899 nan 8.270 nan 0.000 0.451 472 E N 1.207 121.424 120.200 0.029 0.000 2.014 472 E HA -0.069 4.282 4.350 0.001 0.000 0.190 472 E C 2.058 178.673 176.600 0.024 0.000 0.980 472 E CA 0.955 57.369 56.400 0.024 0.000 0.807 472 E CB -0.504 29.210 29.700 0.024 0.000 0.770 472 E HN 0.124 nan 8.360 nan 0.000 0.451 473 A N 1.405 124.244 122.820 0.032 0.000 1.882 473 A HA -0.273 4.048 4.320 0.001 0.000 0.220 473 A C 2.626 180.223 177.584 0.021 0.000 1.253 473 A CA 2.749 54.804 52.037 0.030 0.000 0.664 473 A CB -1.436 17.590 19.000 0.044 0.000 0.838 473 A HN 0.231 nan 8.150 nan 0.000 0.460 474 V N -0.254 119.667 119.914 0.013 0.000 2.255 474 V HA -0.346 3.775 4.120 0.001 0.000 0.247 474 V C 2.614 178.713 176.094 0.008 0.000 1.051 474 V CA 2.419 64.721 62.300 0.004 0.000 1.018 474 V CB -0.781 31.034 31.823 -0.013 0.000 0.641 474 V HN 0.719 nan 8.190 nan 0.000 0.445 475 M N 1.636 121.240 119.600 0.007 0.000 2.267 475 M HA -0.207 4.274 4.480 0.001 0.000 0.263 475 M C 1.835 178.144 176.300 0.015 0.000 1.063 475 M CA 2.414 57.719 55.300 0.008 0.000 1.090 475 M CB -0.540 32.064 32.600 0.006 0.000 1.392 475 M HN 0.683 nan 8.290 nan 0.000 0.422 476 N N -0.382 118.329 118.700 0.018 0.000 2.398 476 N HA -0.055 4.685 4.740 0.001 0.000 0.188 476 N C 0.844 176.372 175.510 0.030 0.000 1.122 476 N CA 0.525 53.588 53.050 0.023 0.000 0.866 476 N CB 0.538 39.038 38.487 0.021 0.000 0.970 476 N HN 0.253 nan 8.380 nan 0.000 0.462 477 V N -2.043 117.890 119.914 0.032 0.000 3.330 477 V HA 0.292 4.413 4.120 0.001 0.000 0.309 477 V C 1.458 177.583 176.094 0.050 0.000 1.481 477 V CA 0.024 62.352 62.300 0.045 0.000 1.068 477 V CB -0.505 31.343 31.823 0.042 0.000 0.935 477 V HN 0.312 nan 8.190 nan 0.000 0.453 478 S N 1.383 117.105 115.700 0.036 0.000 2.368 478 S HA -0.232 4.238 4.470 0.001 0.000 0.226 478 S C 2.289 176.914 174.600 0.041 0.000 1.044 478 S CA 2.628 60.846 58.200 0.031 0.000 1.062 478 S CB -0.452 62.760 63.200 0.019 0.000 0.931 478 S HN 1.175 nan 8.310 nan 0.000 0.440 479 A N 1.584 124.430 122.820 0.043 0.000 1.896 479 A HA -0.201 4.120 4.320 0.001 0.000 0.220 479 A C 2.270 179.899 177.584 0.075 0.000 1.206 479 A CA 2.122 54.188 52.037 0.048 0.000 0.647 479 A CB -1.029 18.000 19.000 0.049 0.000 0.828 479 A HN 0.806 nan 8.150 nan 0.000 0.455 480 I N -1.710 118.924 120.570 0.107 0.000 2.500 480 I HA -0.114 4.056 4.170 0.001 0.000 0.252 480 I C 2.095 178.312 176.117 0.167 0.000 1.142 480 I CA 1.292 62.700 61.300 0.181 0.000 1.451 480 I CB -0.147 37.977 38.000 0.207 0.000 1.093 480 I HN 0.331 nan 8.210 nan 0.000 0.430 481 I N 2.134 122.768 120.570 0.108 0.000 2.163 481 I HA -0.326 3.844 4.170 0.001 0.000 0.243 481 I C 2.626 178.780 176.117 0.061 0.000 1.085 481 I CA 2.272 63.623 61.300 0.085 0.000 1.347 481 I CB -0.491 37.542 38.000 0.055 0.000 1.044 481 I HN 0.346 nan 8.210 nan 0.000 0.408 482 K N 2.067 122.495 120.400 0.047 0.000 1.991 482 K HA -0.170 4.150 4.320 0.001 0.000 0.208 482 K C 1.863 178.480 176.600 0.027 0.000 1.038 482 K CA 1.422 57.725 56.287 0.026 0.000 0.943 482 K CB -0.415 32.094 32.500 0.014 0.000 0.736 482 K HN 0.031 nan 8.250 nan 0.000 0.440 483 K N -0.250 120.172 120.400 0.037 0.000 2.699 483 K HA -0.111 4.209 4.320 0.001 0.000 0.197 483 K C 0.478 177.065 176.600 -0.022 0.000 1.017 483 K CA 1.182 57.472 56.287 0.004 0.000 1.006 483 K CB -0.620 31.873 32.500 -0.011 0.000 0.819 483 K HN 0.531 nan 8.250 nan 0.000 0.493 484 Y N -1.179 119.045 120.300 -0.128 0.000 2.673 484 Y HA 0.064 4.614 4.550 0.001 0.000 0.278 484 Y C 2.312 178.046 175.900 -0.276 0.000 1.127 484 Y CA 0.919 58.857 58.100 -0.270 0.000 1.261 484 Y CB 0.560 38.673 38.460 -0.578 0.000 1.412 484 Y HN 0.351 nan 8.280 nan 0.000 0.496 485 T N -2.626 111.884 114.554 -0.072 0.000 3.274 485 T HA 0.429 4.780 4.350 0.001 0.000 0.186 485 T C 1.473 176.148 174.700 -0.041 0.000 0.799 485 T CA 0.695 62.742 62.100 -0.089 0.000 1.611 485 T CB -0.141 68.666 68.868 -0.102 0.000 2.155 485 T HN 0.162 nan 8.240 nan 0.000 0.427 486 G N 1.230 110.018 108.800 -0.019 0.000 2.487 486 G HA2 0.467 4.428 3.960 0.001 0.000 0.212 486 G HA3 0.467 4.428 3.960 0.001 0.000 0.212 486 G C -0.075 174.823 174.900 -0.003 0.000 1.988 486 G CA -0.589 44.506 45.100 -0.009 0.000 0.724 486 G HN 0.618 nan 8.290 nan 0.000 0.755 487 R N 1.268 121.770 120.500 0.004 0.000 2.532 487 R HA 0.335 4.675 4.340 0.001 0.000 0.295 487 R C -1.169 175.134 176.300 0.005 0.000 0.968 487 R CA -0.662 55.440 56.100 0.004 0.000 0.916 487 R CB 1.992 32.295 30.300 0.006 0.000 1.124 487 R HN 0.481 nan 8.270 nan 0.000 0.463 488 D N 2.781 123.183 120.400 0.003 0.000 2.351 488 D HA -0.032 4.609 4.640 0.001 0.000 0.251 488 D C 0.948 177.249 176.300 0.001 0.000 1.137 488 D CA -0.294 53.708 54.000 0.003 0.000 0.879 488 D CB 1.057 41.858 40.800 0.001 0.000 1.181 488 D HN 0.291 nan 8.370 nan 0.000 0.448 489 I N 3.357 123.928 120.570 0.002 0.000 2.208 489 I HA -0.271 3.899 4.170 0.001 0.000 0.245 489 I C 2.333 178.442 176.117 -0.012 0.000 1.097 489 I CA 1.451 62.747 61.300 -0.006 0.000 1.363 489 I CB -0.709 37.287 38.000 -0.006 0.000 1.051 489 I HN 0.570 nan 8.210 nan 0.000 0.413 490 S N -0.075 115.620 115.700 -0.008 0.000 2.894 490 S HA -0.013 4.458 4.470 0.001 0.000 0.231 490 S C 1.171 175.766 174.600 -0.009 0.000 0.971 490 S CA 0.434 58.628 58.200 -0.010 0.000 1.005 490 S CB -0.703 62.493 63.200 -0.006 0.000 0.799 490 S HN 0.416 nan 8.310 nan 0.000 0.527 491 N N 0.177 118.872 118.700 -0.008 0.000 2.159 491 N HA 0.421 5.161 4.740 0.001 0.000 0.217 491 N C -0.451 175.056 175.510 -0.006 0.000 1.223 491 N CA 0.141 53.188 53.050 -0.006 0.000 0.896 491 N CB 0.462 38.948 38.487 -0.002 0.000 1.064 491 N HN 0.481 nan 8.380 nan 0.000 0.518 492 M N -0.132 119.460 119.600 -0.015 0.000 2.644 492 M HA 0.348 4.828 4.480 0.001 0.000 0.304 492 M C -1.133 175.136 176.300 -0.052 0.000 1.215 492 M CA -0.865 54.424 55.300 -0.018 0.000 0.871 492 M CB 2.236 34.827 32.600 -0.016 0.000 1.740 492 M HN -0.202 nan 8.290 nan 0.000 0.464 493 D N 1.359 121.713 120.400 -0.076 0.000 2.210 493 D HA 0.346 4.986 4.640 0.001 0.000 0.249 493 D C -0.904 175.183 176.300 -0.355 0.000 1.062 493 D CA -0.182 53.689 54.000 -0.214 0.000 0.891 493 D CB 2.107 42.755 40.800 -0.253 0.000 1.186 493 D HN 0.165 nan 8.370 nan 0.000 0.432 494 V N 3.615 123.310 119.914 -0.366 0.000 2.293 494 V HA 0.063 4.183 4.120 0.001 0.000 0.275 494 V C -0.172 175.704 176.094 -0.363 0.000 1.021 494 V CA -0.640 61.495 62.300 -0.275 0.000 0.815 494 V CB 0.573 32.317 31.823 -0.132 0.000 1.025 494 V HN 0.426 nan 8.190 nan 0.000 0.448 495 H N 5.841 124.892 119.070 -0.032 0.000 2.761 495 H HA 0.413 4.970 4.556 0.001 0.000 0.284 495 H C -0.414 174.872 175.328 -0.071 0.000 1.105 495 H CA -0.386 55.637 56.048 -0.041 0.000 1.352 495 H CB 1.185 30.929 29.762 -0.030 0.000 1.423 495 H HN 0.344 nan 8.280 nan 0.000 0.464 496 I N 3.900 124.451 120.570 -0.032 0.000 2.378 496 I HA 0.212 4.382 4.170 0.001 0.000 0.291 496 I C 0.264 176.272 176.117 -0.182 0.000 0.992 496 I CA -0.557 60.655 61.300 -0.147 0.000 1.154 496 I CB 1.661 39.520 38.000 -0.234 0.000 1.315 496 I HN 0.453 nan 8.210 nan 0.000 0.448 497 Q N 4.947 124.615 119.800 -0.221 0.000 2.377 497 Q HA 0.571 4.911 4.340 0.001 0.000 0.271 497 Q C -1.446 174.301 176.000 -0.421 0.000 1.077 497 Q CA -0.771 54.890 55.803 -0.237 0.000 0.820 497 Q CB 2.651 31.363 28.738 -0.044 0.000 1.347 497 Q HN 0.297 nan 8.270 nan 0.000 0.444 498 F N 0.544 120.530 119.950 0.059 0.000 2.420 498 F HA 0.224 4.752 4.527 0.000 0.000 0.352 498 F C 0.257 176.178 175.800 0.200 0.000 1.108 498 F CA -0.830 57.217 58.000 0.079 0.000 1.162 498 F CB 0.854 39.856 39.000 0.004 0.000 1.118 498 F HN 0.190 nan 8.300 nan 0.000 0.510 499 V N 4.153 124.295 119.914 0.379 0.000 2.322 499 V HA 0.651 4.772 4.120 0.001 0.000 0.258 499 V C 0.474 176.765 176.094 0.328 0.000 1.074 499 V CA 0.331 62.790 62.300 0.265 0.000 0.909 499 V CB -0.141 31.791 31.823 0.182 0.000 1.090 499 V HN 1.071 nan 8.190 nan 0.000 0.486 500 G N 3.704 112.636 108.800 0.220 0.000 2.384 500 G HA2 0.057 4.018 3.960 0.001 0.000 0.668 500 G HA3 0.057 4.018 3.960 0.001 0.000 0.668 500 G C -0.346 174.527 174.900 -0.045 0.000 1.280 500 G CA -0.295 44.810 45.100 0.009 0.000 0.992 500 G HN 0.925 nan 8.290 nan 0.000 0.512 501 T N -1.508 112.838 114.554 -0.347 0.000 2.855 501 T HA 0.706 5.057 4.350 0.001 0.000 0.281 501 T C -0.830 173.561 174.700 -0.516 0.000 1.007 501 T CA -0.454 61.520 62.100 -0.210 0.000 1.009 501 T CB 1.364 70.175 68.868 -0.094 0.000 0.983 501 T HN 0.948 nan 8.240 nan 0.000 0.455 502 Y N 2.338 122.635 120.300 -0.005 0.000 2.495 502 Y HA 0.357 4.907 4.550 0.001 0.000 0.362 502 Y C 0.681 176.550 175.900 -0.052 0.000 0.956 502 Y CA -0.989 57.083 58.100 -0.046 0.000 1.127 502 Y CB 0.559 38.950 38.460 -0.115 0.000 1.173 502 Y HN 0.573 nan 8.280 nan 0.000 0.639 503 E N 0.490 120.711 120.200 0.034 0.000 2.383 503 E HA 0.176 4.526 4.350 0.001 0.000 0.264 503 E C 1.053 177.667 176.600 0.023 0.000 1.050 503 E CA 0.694 57.107 56.400 0.022 0.000 0.896 503 E CB 1.148 30.849 29.700 0.001 0.000 0.982 503 E HN 0.811 nan 8.360 nan 0.000 0.424 504 G N 1.844 110.653 108.800 0.014 0.000 2.296 504 G HA2 -0.271 3.690 3.960 0.001 0.000 0.282 504 G HA3 -0.271 3.690 3.960 0.001 0.000 0.282 504 G C 0.131 175.037 174.900 0.010 0.000 1.014 504 G CA 0.404 45.509 45.100 0.008 0.000 0.812 504 G HN 0.305 nan 8.290 nan 0.000 0.508 505 V N 0.235 120.158 119.914 0.014 0.000 2.350 505 V HA 0.394 4.515 4.120 0.001 0.000 0.276 505 V C 0.497 176.555 176.094 -0.059 0.000 1.028 505 V CA -0.571 61.724 62.300 -0.008 0.000 0.860 505 V CB 1.619 33.460 31.823 0.030 0.000 0.990 505 V HN 0.461 nan 8.190 nan 0.000 0.453 506 E N 4.053 124.220 120.200 -0.055 0.000 2.129 506 E HA 0.490 4.840 4.350 0.001 0.000 0.283 506 E C 0.444 176.986 176.600 -0.096 0.000 1.080 506 E CA -0.015 56.345 56.400 -0.066 0.000 0.867 506 E CB 0.787 30.460 29.700 -0.045 0.000 1.056 506 E HN 0.792 nan 8.360 nan 0.000 0.404 507 G N 3.792 112.516 108.800 -0.125 0.000 2.488 507 G HA2 0.196 4.157 3.960 0.001 0.000 0.318 507 G HA3 0.196 4.157 3.960 0.001 0.000 0.318 507 G C -0.467 174.380 174.900 -0.088 0.000 1.188 507 G CA -0.741 44.271 45.100 -0.147 0.000 0.944 507 G HN 0.578 nan 8.290 nan 0.000 0.495 508 D N -0.551 119.805 120.400 -0.073 0.000 2.380 508 D HA 0.441 5.081 4.640 0.001 0.000 0.254 508 D C 0.189 176.474 176.300 -0.026 0.000 1.288 508 D CA 0.236 54.211 54.000 -0.042 0.000 1.008 508 D CB 0.803 41.583 40.800 -0.034 0.000 1.099 508 D HN 0.279 nan 8.370 nan 0.000 0.537 509 S N -1.467 114.227 115.700 -0.011 0.000 2.546 509 S HA 0.572 5.043 4.470 0.001 0.000 0.274 509 S C -0.436 174.168 174.600 0.007 0.000 1.121 509 S CA -0.443 57.758 58.200 0.002 0.000 0.887 509 S CB 1.957 65.156 63.200 -0.002 0.000 1.094 509 S HN 0.707 nan 8.310 nan 0.000 0.474 510 A N 1.036 123.865 122.820 0.016 0.000 2.560 510 A HA -0.128 4.193 4.320 0.001 0.000 0.299 510 A C 0.550 178.141 177.584 0.012 0.000 1.484 510 A CA 0.756 52.803 52.037 0.016 0.000 0.749 510 A CB -2.019 16.989 19.000 0.013 0.000 1.072 510 A HN 1.106 nan 8.150 nan 0.000 0.426 511 S N -0.135 115.577 115.700 0.020 0.000 2.466 511 S HA 0.324 4.795 4.470 0.001 0.000 0.286 511 S C 1.719 176.324 174.600 0.008 0.000 1.221 511 S CA -0.049 58.161 58.200 0.017 0.000 1.091 511 S CB -0.592 62.636 63.200 0.046 0.000 0.956 511 S HN 1.352 nan 8.310 nan 0.000 0.501 512 I N 3.891 124.456 120.570 -0.008 0.000 2.290 512 I HA -0.242 3.928 4.170 0.001 0.000 0.253 512 I C 2.025 178.132 176.117 -0.017 0.000 1.112 512 I CA 2.099 63.387 61.300 -0.020 0.000 1.377 512 I CB -0.998 36.981 38.000 -0.035 0.000 1.060 512 I HN 0.681 nan 8.210 nan 0.000 0.428 513 S N 1.239 116.935 115.700 -0.006 0.000 2.406 513 S HA 0.017 4.487 4.470 0.001 0.000 0.228 513 S C 1.976 176.580 174.600 0.006 0.000 1.020 513 S CA 0.909 59.109 58.200 -0.000 0.000 0.965 513 S CB -0.752 62.454 63.200 0.009 0.000 0.798 513 S HN 0.559 nan 8.310 nan 0.000 0.488 514 I N 1.936 122.517 120.570 0.019 0.000 2.286 514 I HA -0.027 4.144 4.170 0.001 0.000 0.245 514 I C 2.955 179.068 176.117 -0.005 0.000 1.104 514 I CA 0.938 62.239 61.300 0.003 0.000 1.397 514 I CB -0.473 37.543 38.000 0.027 0.000 1.072 514 I HN 0.403 nan 8.210 nan 0.000 0.417 515 A N 0.270 123.091 122.820 0.002 0.000 1.845 515 A HA -0.219 4.101 4.320 0.001 0.000 0.215 515 A C 2.356 179.939 177.584 -0.001 0.000 1.195 515 A CA 2.511 54.550 52.037 0.003 0.000 0.616 515 A CB -1.262 17.740 19.000 0.003 0.000 0.832 515 A HN 0.356 nan 8.150 nan 0.000 0.443 516 T N 0.605 115.152 114.554 -0.012 0.000 2.649 516 T HA -0.213 4.137 4.350 0.001 0.000 0.268 516 T C 2.152 176.851 174.700 -0.001 0.000 1.036 516 T CA 2.208 64.300 62.100 -0.013 0.000 1.157 516 T CB -0.607 68.249 68.868 -0.021 0.000 0.861 516 T HN 0.651 nan 8.240 nan 0.000 0.445 517 A N 0.855 123.672 122.820 -0.006 0.000 1.877 517 A HA -0.041 4.279 4.320 0.001 0.000 0.216 517 A C 2.633 180.215 177.584 -0.003 0.000 1.186 517 A CA 1.597 53.630 52.037 -0.007 0.000 0.620 517 A CB -1.010 17.977 19.000 -0.022 0.000 0.822 517 A HN 0.370 nan 8.150 nan 0.000 0.443 518 V N 0.042 119.951 119.914 -0.007 0.000 2.255 518 V HA -0.312 3.809 4.120 0.001 0.000 0.247 518 V C 2.393 178.497 176.094 0.018 0.000 1.051 518 V CA 2.179 64.479 62.300 0.000 0.000 1.018 518 V CB -0.849 30.973 31.823 -0.002 0.000 0.641 518 V HN 0.553 nan 8.190 nan 0.000 0.445 519 I N 0.294 120.881 120.570 0.027 0.000 2.091 519 I HA -0.329 3.841 4.170 0.001 0.000 0.239 519 I C 2.845 178.988 176.117 0.043 0.000 1.061 519 I CA 2.142 63.470 61.300 0.047 0.000 1.317 519 I CB -0.457 37.582 38.000 0.065 0.000 1.031 519 I HN 0.380 nan 8.210 nan 0.000 0.401 520 S N 0.255 115.976 115.700 0.036 0.000 2.389 520 S HA -0.327 4.143 4.470 0.001 0.000 0.231 520 S C 2.134 176.755 174.600 0.036 0.000 1.052 520 S CA 1.891 60.114 58.200 0.039 0.000 1.053 520 S CB -0.401 62.821 63.200 0.037 0.000 0.886 520 S HN 0.516 nan 8.310 nan 0.000 0.456 521 A N 0.397 123.234 122.820 0.028 0.000 1.968 521 A HA 0.148 4.468 4.320 0.001 0.000 0.217 521 A C 2.150 179.751 177.584 0.029 0.000 1.169 521 A CA 1.208 53.262 52.037 0.027 0.000 0.638 521 A CB -0.540 18.474 19.000 0.023 0.000 0.812 521 A HN 0.638 nan 8.150 nan 0.000 0.446 522 I N -0.668 119.919 120.570 0.029 0.000 2.333 522 I HA -0.104 4.066 4.170 0.001 0.000 0.246 522 I C 1.890 178.024 176.117 0.028 0.000 1.106 522 I CA 0.943 62.259 61.300 0.028 0.000 1.411 522 I CB -0.032 37.984 38.000 0.028 0.000 1.082 522 I HN 0.207 nan 8.210 nan 0.000 0.420 523 E N 0.625 120.845 120.200 0.034 0.000 2.474 523 E HA 0.074 4.424 4.350 0.001 0.000 0.194 523 E C 1.397 178.015 176.600 0.030 0.000 1.041 523 E CA 0.570 56.990 56.400 0.034 0.000 0.874 523 E CB 0.029 29.756 29.700 0.046 0.000 0.914 523 E HN 0.445 nan 8.360 nan 0.000 0.498 524 G N 2.482 111.301 108.800 0.030 0.000 2.416 524 G HA2 -0.294 3.667 3.960 0.001 0.000 0.301 524 G HA3 -0.294 3.667 3.960 0.001 0.000 0.301 524 G C 0.217 175.136 174.900 0.031 0.000 0.985 524 G CA 0.423 45.540 45.100 0.029 0.000 0.934 524 G HN 0.248 nan 8.290 nan 0.000 0.513 525 I N 1.017 121.611 120.570 0.040 0.000 2.315 525 I HA 0.294 4.465 4.170 0.001 0.000 0.291 525 I C -1.722 174.436 176.117 0.069 0.000 1.006 525 I CA -2.545 58.781 61.300 0.044 0.000 1.265 525 I CB 1.555 39.582 38.000 0.045 0.000 1.387 525 I HN -0.088 nan 8.210 nan 0.000 0.475 526 P HA 0.169 nan 4.420 nan 0.000 0.272 526 P C -0.820 176.637 177.300 0.262 0.000 1.240 526 P CA -0.256 62.939 63.100 0.159 0.000 0.791 526 P CB 0.691 32.493 31.700 0.171 0.000 0.978 527 V N 0.354 120.399 119.914 0.218 0.000 2.667 527 V HA 0.292 4.413 4.120 0.001 0.000 0.308 527 V C -0.006 175.983 176.094 -0.175 0.000 1.048 527 V CA -0.588 61.769 62.300 0.095 0.000 0.928 527 V CB 1.694 33.529 31.823 0.020 0.000 1.004 527 V HN 0.424 nan 8.190 nan 0.000 0.444 528 D N 2.403 122.584 120.400 -0.365 0.000 2.325 528 D HA 0.156 4.797 4.640 0.001 0.000 0.251 528 D C 1.019 177.109 176.300 -0.349 0.000 1.196 528 D CA -0.022 53.541 54.000 -0.728 0.000 0.866 528 D CB 1.379 41.845 40.800 -0.558 0.000 1.101 528 D HN 0.437 nan 8.370 nan 0.000 0.476 529 Q N 1.801 121.412 119.800 -0.316 0.000 2.167 529 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 529 Q C 1.776 177.728 176.000 -0.079 0.000 0.970 529 Q CA 0.977 56.705 55.803 -0.124 0.000 0.855 529 Q CB -0.498 28.205 28.738 -0.059 0.000 0.911 529 Q HN 0.627 nan 8.270 nan 0.000 0.438 530 S N -0.607 115.030 115.700 -0.106 0.000 2.595 530 S HA 0.031 4.501 4.470 0.001 0.000 0.235 530 S C 0.696 175.255 174.600 -0.069 0.000 0.974 530 S CA -0.124 58.040 58.200 -0.061 0.000 0.942 530 S CB 0.030 63.198 63.200 -0.054 0.000 0.766 530 S HN 0.009 nan 8.310 nan 0.000 0.536 531 V N 1.949 121.809 119.914 -0.089 0.000 2.380 531 V HA 0.721 4.842 4.120 0.001 0.000 0.286 531 V C 0.351 176.396 176.094 -0.081 0.000 1.015 531 V CA -0.679 61.572 62.300 -0.082 0.000 0.834 531 V CB 0.579 32.353 31.823 -0.080 0.000 1.009 531 V HN 0.540 nan 8.190 nan 0.000 0.428 532 A N 6.753 129.521 122.820 -0.086 0.000 2.304 532 A HA 0.976 5.297 4.320 0.001 0.000 0.271 532 A C -0.177 177.355 177.584 -0.086 0.000 1.091 532 A CA -0.362 51.620 52.037 -0.091 0.000 0.812 532 A CB 0.875 19.807 19.000 -0.114 0.000 1.056 532 A HN 1.093 nan 8.150 nan 0.000 0.489 533 M N -0.147 119.406 119.600 -0.078 0.000 2.520 533 M HA 0.735 5.215 4.480 0.001 0.000 0.283 533 M C -0.874 175.387 176.300 -0.066 0.000 1.237 533 M CA -0.366 54.889 55.300 -0.074 0.000 0.885 533 M CB 2.101 34.661 32.600 -0.067 0.000 1.727 533 M HN 0.582 nan 8.290 nan 0.000 0.468 534 T N 0.472 114.987 114.554 -0.064 0.000 2.952 534 T HA 0.913 5.264 4.350 0.001 0.000 0.305 534 T C -0.804 173.867 174.700 -0.048 0.000 1.064 534 T CA 0.269 62.336 62.100 -0.055 0.000 1.008 534 T CB 1.789 70.621 68.868 -0.059 0.000 1.078 534 T HN 1.379 nan 8.240 nan 0.000 0.459 535 G N 1.685 110.461 108.800 -0.039 0.000 2.355 535 G HA2 0.470 4.431 3.960 0.001 0.000 0.296 535 G HA3 0.470 4.431 3.960 0.001 0.000 0.296 535 G C -1.491 173.394 174.900 -0.024 0.000 1.507 535 G CA -0.619 44.461 45.100 -0.034 0.000 0.823 535 G HN 0.735 nan 8.290 nan 0.000 0.569 536 S N -0.586 115.102 115.700 -0.020 0.000 2.475 536 S HA 0.665 5.136 4.470 0.001 0.000 0.298 536 S C -0.311 174.283 174.600 -0.009 0.000 1.119 536 S CA -0.491 57.702 58.200 -0.012 0.000 1.085 536 S CB 1.402 64.596 63.200 -0.009 0.000 1.028 536 S HN 0.740 nan 8.310 nan 0.000 0.489 537 L N 3.486 124.707 121.223 -0.004 0.000 2.360 537 L HA 0.741 5.081 4.340 0.001 0.000 0.271 537 L C 0.242 177.118 176.870 0.011 0.000 1.057 537 L CA 0.227 55.067 54.840 -0.000 0.000 0.803 537 L CB 1.614 43.673 42.059 0.000 0.000 1.207 537 L HN 0.739 nan 8.230 nan 0.000 0.445 538 S N 1.942 117.653 115.700 0.019 0.000 2.806 538 S HA 0.480 4.950 4.470 0.001 0.000 0.315 538 S C 0.738 175.364 174.600 0.044 0.000 1.127 538 S CA -0.050 58.167 58.200 0.027 0.000 0.918 538 S CB 1.009 64.225 63.200 0.026 0.000 1.240 538 S HN 0.856 nan 8.310 nan 0.000 0.552 539 V N -1.146 118.795 119.914 0.045 0.000 3.129 539 V HA 0.307 4.428 4.120 0.001 0.000 0.259 539 V C 1.369 177.510 176.094 0.078 0.000 1.116 539 V CA 0.951 63.285 62.300 0.056 0.000 1.127 539 V CB -1.172 30.677 31.823 0.043 0.000 0.742 539 V HN 0.807 nan 8.190 nan 0.000 0.474 540 K N 1.324 121.771 120.400 0.078 0.000 2.374 540 K HA 0.431 4.751 4.320 0.001 0.000 0.196 540 K C 1.305 177.989 176.600 0.139 0.000 1.023 540 K CA 0.477 56.825 56.287 0.102 0.000 1.103 540 K CB 0.312 32.855 32.500 0.072 0.000 0.848 540 K HN 0.653 nan 8.250 nan 0.000 0.528 541 G N 2.494 111.360 108.800 0.109 0.000 2.273 541 G HA2 -0.241 3.720 3.960 0.001 0.000 0.280 541 G HA3 -0.241 3.720 3.960 0.001 0.000 0.280 541 G C -0.279 174.647 174.900 0.044 0.000 1.047 541 G CA 0.073 45.221 45.100 0.080 0.000 0.869 541 G HN 0.201 nan 8.290 nan 0.000 0.502 542 E N -1.110 119.112 120.200 0.037 0.000 2.376 542 E HA 0.464 4.814 4.350 0.001 0.000 0.254 542 E C 0.571 177.171 176.600 -0.001 0.000 1.213 542 E CA -0.556 55.854 56.400 0.017 0.000 0.945 542 E CB 1.080 30.791 29.700 0.018 0.000 1.057 542 E HN 0.269 nan 8.360 nan 0.000 0.479 543 V N 2.515 122.423 119.914 -0.010 0.000 2.250 543 V HA 0.194 4.314 4.120 0.001 0.000 0.268 543 V C 0.306 176.392 176.094 -0.014 0.000 1.043 543 V CA -0.410 61.879 62.300 -0.018 0.000 0.814 543 V CB -0.120 31.684 31.823 -0.032 0.000 1.072 543 V HN 0.373 nan 8.190 nan 0.000 0.451 544 L N 6.378 127.596 121.223 -0.008 0.000 2.473 544 L HA 0.317 4.657 4.340 0.001 0.000 0.268 544 L C -1.659 175.203 176.870 -0.013 0.000 1.215 544 L CA -1.296 53.539 54.840 -0.007 0.000 0.823 544 L CB 0.368 42.426 42.059 -0.003 0.000 1.099 544 L HN 0.340 nan 8.230 nan 0.000 0.483 545 P HA 0.261 nan 4.420 nan 0.000 0.276 545 P C -0.975 176.315 177.300 -0.017 0.000 1.261 545 P CA -0.260 62.830 63.100 -0.017 0.000 0.800 545 P CB 1.762 33.454 31.700 -0.014 0.000 1.066 546 V N -2.969 116.932 119.914 -0.021 0.000 3.158 546 V HA 0.946 5.066 4.120 0.001 0.000 0.311 546 V C -0.149 175.931 176.094 -0.023 0.000 1.181 546 V CA -0.832 61.454 62.300 -0.023 0.000 1.054 546 V CB 1.396 33.202 31.823 -0.028 0.000 1.085 546 V HN 0.726 nan 8.190 nan 0.000 0.446 547 G N -1.089 107.696 108.800 -0.024 0.000 2.491 547 G HA2 0.633 4.593 3.960 0.001 0.000 0.327 547 G HA3 0.633 4.593 3.960 0.001 0.000 0.327 547 G C 0.825 175.709 174.900 -0.026 0.000 1.189 547 G CA -0.381 44.706 45.100 -0.022 0.000 0.956 547 G HN 2.363 nan 8.290 nan 0.000 0.491 548 G N -1.577 107.209 108.800 -0.024 0.000 2.225 548 G HA2 -0.282 3.678 3.960 0.001 0.000 0.254 548 G HA3 -0.282 3.678 3.960 0.001 0.000 0.254 548 G C 1.487 176.369 174.900 -0.029 0.000 0.988 548 G CA 0.846 45.931 45.100 -0.026 0.000 0.625 548 G HN 1.400 nan 8.290 nan 0.000 0.527 549 V N 0.613 120.508 119.914 -0.031 0.000 2.310 549 V HA -0.430 3.690 4.120 0.001 0.000 0.254 549 V C 2.949 179.025 176.094 -0.030 0.000 1.078 549 V CA 3.835 66.115 62.300 -0.033 0.000 1.104 549 V CB -1.161 30.645 31.823 -0.029 0.000 0.786 549 V HN 0.662 nan 8.190 nan 0.000 0.469 550 T N -1.257 113.285 114.554 -0.020 0.000 2.777 550 T HA -0.200 4.151 4.350 0.001 0.000 0.266 550 T C 1.746 176.439 174.700 -0.012 0.000 1.040 550 T CA 1.807 63.901 62.100 -0.011 0.000 1.141 550 T CB -0.232 68.636 68.868 -0.000 0.000 0.868 550 T HN 0.670 nan 8.240 nan 0.000 0.444 551 Q N 1.162 120.953 119.800 -0.015 0.000 1.975 551 Q HA -0.145 4.196 4.340 0.001 0.000 0.205 551 Q C 2.411 178.391 176.000 -0.033 0.000 0.990 551 Q CA 1.502 57.295 55.803 -0.017 0.000 0.845 551 Q CB -0.275 28.453 28.738 -0.018 0.000 0.913 551 Q HN 0.427 nan 8.270 nan 0.000 0.420 552 K N 0.501 120.876 120.400 -0.043 0.000 2.107 552 K HA -0.204 4.116 4.320 0.001 0.000 0.211 552 K C 1.990 178.546 176.600 -0.074 0.000 1.049 552 K CA 1.556 57.806 56.287 -0.061 0.000 0.927 552 K CB -0.292 32.171 32.500 -0.062 0.000 0.714 552 K HN 0.197 nan 8.250 nan 0.000 0.452 553 I N 1.181 121.713 120.570 -0.064 0.000 2.252 553 I HA -0.257 3.913 4.170 0.001 0.000 0.245 553 I C 2.191 178.252 176.117 -0.094 0.000 1.102 553 I CA 1.299 62.553 61.300 -0.077 0.000 1.385 553 I CB -0.175 37.788 38.000 -0.061 0.000 1.064 553 I HN 0.212 nan 8.210 nan 0.000 0.414 554 E N 0.938 121.094 120.200 -0.072 0.000 2.118 554 E HA -0.251 4.099 4.350 0.001 0.000 0.195 554 E C 2.346 178.889 176.600 -0.094 0.000 0.992 554 E CA 1.323 57.672 56.400 -0.084 0.000 0.804 554 E CB -0.264 29.429 29.700 -0.013 0.000 0.741 554 E HN 0.543 nan 8.360 nan 0.000 0.458 555 A N 1.958 124.729 122.820 -0.082 0.000 1.873 555 A HA -0.201 4.119 4.320 0.001 0.000 0.218 555 A C 2.479 179.979 177.584 -0.141 0.000 1.193 555 A CA 2.106 54.084 52.037 -0.098 0.000 0.629 555 A CB -0.775 18.164 19.000 -0.101 0.000 0.826 555 A HN 0.309 nan 8.150 nan 0.000 0.447 556 A N 0.005 122.737 122.820 -0.147 0.000 1.877 556 A HA -0.104 4.216 4.320 0.001 0.000 0.216 556 A C 2.142 179.643 177.584 -0.139 0.000 1.186 556 A CA 1.592 53.531 52.037 -0.162 0.000 0.620 556 A CB -0.723 18.193 19.000 -0.140 0.000 0.822 556 A HN 0.535 nan 8.150 nan 0.000 0.443 557 I N -0.994 119.489 120.570 -0.146 0.000 2.118 557 I HA -0.348 3.823 4.170 0.001 0.000 0.241 557 I C 2.773 178.816 176.117 -0.124 0.000 1.070 557 I CA 1.912 63.115 61.300 -0.161 0.000 1.327 557 I CB -0.712 37.116 38.000 -0.287 0.000 1.034 557 I HN 0.295 nan 8.210 nan 0.000 0.405 558 Q N 0.817 120.547 119.800 -0.118 0.000 2.133 558 Q HA -0.211 4.129 4.340 0.001 0.000 0.208 558 Q C 2.182 178.170 176.000 -0.019 0.000 0.991 558 Q CA 2.391 58.160 55.803 -0.057 0.000 0.867 558 Q CB -0.491 28.224 28.738 -0.038 0.000 0.911 558 Q HN 0.614 nan 8.270 nan 0.000 0.417 559 A N -1.276 121.515 122.820 -0.047 0.000 2.206 559 A HA 0.327 4.648 4.320 0.001 0.000 0.211 559 A C 1.493 179.120 177.584 0.072 0.000 1.158 559 A CA 0.900 52.947 52.037 0.016 0.000 0.761 559 A CB -0.534 18.308 19.000 -0.263 0.000 0.801 559 A HN 0.506 nan 8.150 nan 0.000 0.473 560 G N -1.098 107.708 108.800 0.009 0.000 2.143 560 G HA2 -0.228 3.733 3.960 0.001 0.000 0.248 560 G HA3 -0.228 3.733 3.960 0.001 0.000 0.248 560 G C 0.102 175.009 174.900 0.011 0.000 0.991 560 G CA 0.249 45.360 45.100 0.019 0.000 0.689 560 G HN 0.459 nan 8.290 nan 0.000 0.522 561 L N -0.007 121.201 121.223 -0.026 0.000 2.499 561 L HA 0.167 4.507 4.340 0.001 0.000 0.273 561 L C 1.996 178.840 176.870 -0.044 0.000 1.195 561 L CA -0.266 54.549 54.840 -0.041 0.000 0.882 561 L CB 0.511 42.514 42.059 -0.093 0.000 1.133 561 L HN 0.000 nan 8.230 nan 0.000 0.483 562 K N 2.551 122.930 120.400 -0.034 0.000 2.031 562 K HA 0.030 4.350 4.320 0.001 0.000 0.205 562 K C 0.299 176.874 176.600 -0.043 0.000 1.049 562 K CA 1.349 57.617 56.287 -0.032 0.000 0.939 562 K CB 0.153 32.641 32.500 -0.019 0.000 0.717 562 K HN 0.548 nan 8.250 nan 0.000 0.438 563 K N -0.108 120.261 120.400 -0.052 0.000 2.352 563 K HA 0.444 4.764 4.320 0.001 0.000 0.240 563 K C -1.188 175.365 176.600 -0.078 0.000 1.017 563 K CA -0.734 55.516 56.287 -0.061 0.000 0.851 563 K CB 2.831 35.297 32.500 -0.056 0.000 1.261 563 K HN -0.189 nan 8.250 nan 0.000 0.451 564 V N 2.259 122.120 119.914 -0.088 0.000 2.668 564 V HA 0.432 4.553 4.120 0.001 0.000 0.304 564 V C -1.334 174.693 176.094 -0.112 0.000 1.071 564 V CA -0.739 61.503 62.300 -0.096 0.000 0.894 564 V CB 1.407 33.176 31.823 -0.091 0.000 1.008 564 V HN 0.653 nan 8.190 nan 0.000 0.425 565 I N 7.787 128.284 120.570 -0.121 0.000 2.441 565 I HA 0.449 4.619 4.170 0.001 0.000 0.287 565 I C 0.278 176.334 176.117 -0.102 0.000 1.049 565 I CA 0.086 61.303 61.300 -0.138 0.000 1.381 565 I CB 1.069 38.986 38.000 -0.140 0.000 1.409 565 I HN 0.724 nan 8.210 nan 0.000 0.523 566 I N 5.726 126.239 120.570 -0.095 0.000 3.108 566 I HA 0.710 4.881 4.170 0.001 0.000 0.312 566 I C -2.738 173.342 176.117 -0.062 0.000 1.095 566 I CA -2.726 58.531 61.300 -0.071 0.000 1.000 566 I CB 2.405 40.368 38.000 -0.062 0.000 1.229 566 I HN 0.184 nan 8.210 nan 0.000 0.454 567 P HA 0.102 nan 4.420 nan 0.000 0.271 567 P C -0.085 177.194 177.300 -0.035 0.000 1.218 567 P CA -0.225 62.851 63.100 -0.039 0.000 0.780 567 P CB 1.009 32.691 31.700 -0.031 0.000 0.901 568 K N 1.495 121.877 120.400 -0.030 0.000 2.113 568 K HA -0.187 4.133 4.320 0.001 0.000 0.208 568 K C 0.613 177.202 176.600 -0.018 0.000 1.047 568 K CA 1.609 57.882 56.287 -0.023 0.000 0.928 568 K CB -0.229 32.262 32.500 -0.016 0.000 0.716 568 K HN 0.384 nan 8.250 nan 0.000 0.446 569 D N 0.064 120.454 120.400 -0.016 0.000 2.338 569 D HA -0.037 4.603 4.640 0.001 0.000 0.239 569 D C 0.343 176.634 176.300 -0.016 0.000 1.095 569 D CA 0.631 54.623 54.000 -0.013 0.000 0.888 569 D CB -0.114 40.680 40.800 -0.011 0.000 0.899 569 D HN 0.327 nan 8.370 nan 0.000 0.525 570 N N -0.302 118.386 118.700 -0.020 0.000 2.184 570 N HA 0.050 4.790 4.740 0.001 0.000 0.206 570 N C 1.435 176.933 175.510 -0.020 0.000 1.151 570 N CA -0.385 52.652 53.050 -0.021 0.000 0.878 570 N CB 0.902 39.374 38.487 -0.026 0.000 1.014 570 N HN -0.082 nan 8.380 nan 0.000 0.512 571 I N 2.540 123.098 120.570 -0.020 0.000 2.052 571 I HA -0.315 3.856 4.170 0.001 0.000 0.235 571 I C 1.773 177.881 176.117 -0.014 0.000 1.046 571 I CA 1.784 63.073 61.300 -0.019 0.000 1.308 571 I CB -1.133 36.857 38.000 -0.017 0.000 1.031 571 I HN 0.294 nan 8.210 nan 0.000 0.395 572 D N 0.817 121.211 120.400 -0.011 0.000 2.263 572 D HA -0.270 4.370 4.640 0.001 0.000 0.193 572 D C 1.332 177.626 176.300 -0.009 0.000 1.013 572 D CA 1.747 55.741 54.000 -0.009 0.000 0.892 572 D CB -1.025 39.771 40.800 -0.008 0.000 0.909 572 D HN 0.423 nan 8.370 nan 0.000 0.449 573 D N -0.089 120.304 120.400 -0.011 0.000 2.363 573 D HA 0.003 4.644 4.640 0.001 0.000 0.226 573 D C 0.079 176.373 176.300 -0.010 0.000 1.020 573 D CA 0.182 54.175 54.000 -0.011 0.000 0.892 573 D CB 0.434 41.226 40.800 -0.014 0.000 0.900 573 D HN 0.169 nan 8.370 nan 0.000 0.531 574 V N 2.088 121.996 119.914 -0.010 0.000 2.304 574 V HA 0.190 4.310 4.120 0.001 0.000 0.269 574 V C 0.215 176.309 176.094 -0.001 0.000 1.036 574 V CA -0.379 61.916 62.300 -0.008 0.000 0.840 574 V CB 1.078 32.894 31.823 -0.013 0.000 1.036 574 V HN -0.061 nan 8.190 nan 0.000 0.466 575 L N 6.620 127.844 121.223 0.003 0.000 2.371 575 L HA 0.461 4.801 4.340 0.001 0.000 0.262 575 L C -0.266 176.615 176.870 0.019 0.000 1.054 575 L CA 0.112 54.956 54.840 0.007 0.000 0.924 575 L CB 0.647 42.707 42.059 0.002 0.000 1.295 575 L HN 0.439 nan 8.230 nan 0.000 0.441 576 L N 2.801 124.042 121.223 0.029 0.000 2.305 576 L HA 0.235 4.575 4.340 0.001 0.000 0.281 576 L C 0.357 177.247 176.870 0.034 0.000 1.085 576 L CA -0.590 54.288 54.840 0.063 0.000 0.813 576 L CB 1.031 43.143 42.059 0.088 0.000 1.157 576 L HN 0.534 nan 8.230 nan 0.000 0.436 577 D N 4.756 125.154 120.400 -0.003 0.000 2.383 577 D HA 0.155 4.796 4.640 0.001 0.000 0.245 577 D C 0.325 176.555 176.300 -0.116 0.000 1.263 577 D CA -0.418 53.528 54.000 -0.090 0.000 0.936 577 D CB 1.073 41.785 40.800 -0.147 0.000 1.053 577 D HN 0.562 nan 8.370 nan 0.000 0.507 578 A N 3.345 126.139 122.820 -0.043 0.000 2.456 578 A HA -0.113 4.207 4.320 0.001 0.000 0.276 578 A C 1.100 178.666 177.584 -0.031 0.000 0.981 578 A CA 1.670 53.694 52.037 -0.021 0.000 1.123 578 A CB -0.547 18.442 19.000 -0.018 0.000 0.773 578 A HN 0.977 nan 8.150 nan 0.000 0.373 579 E N 0.019 120.233 120.200 0.024 0.000 3.915 579 E HA -0.250 4.100 4.350 0.001 0.000 0.142 579 E C 0.889 177.584 176.600 0.158 0.000 0.790 579 E CA 1.106 57.541 56.400 0.059 0.000 2.860 579 E CB -1.396 28.317 29.700 0.022 0.000 1.391 579 E HN 0.891 nan 8.360 nan 0.000 0.696 580 H N 1.692 120.758 119.070 -0.008 0.000 2.284 580 H HA 0.036 4.592 4.556 0.001 0.000 0.304 580 H C 0.266 175.587 175.328 -0.012 0.000 1.069 580 H CA 1.759 57.801 56.048 -0.010 0.000 1.327 580 H CB -0.522 29.233 29.762 -0.012 0.000 1.387 580 H HN 0.317 nan 8.280 nan 0.000 0.498 581 E N 0.769 121.049 120.200 0.133 0.000 2.757 581 E HA 0.229 4.579 4.350 0.001 0.000 0.238 581 E C 1.175 177.802 176.600 0.045 0.000 1.057 581 E CA 0.723 57.156 56.400 0.055 0.000 0.952 581 E CB -0.712 29.008 29.700 0.033 0.000 0.934 581 E HN 0.616 nan 8.360 nan 0.000 0.518 582 G N 3.073 111.888 108.800 0.025 0.000 2.485 582 G HA2 -0.211 3.749 3.960 0.001 0.000 0.181 582 G HA3 -0.211 3.749 3.960 0.001 0.000 0.181 582 G C 0.863 175.767 174.900 0.007 0.000 0.999 582 G CA -0.122 44.987 45.100 0.016 0.000 0.721 582 G HN 0.340 nan 8.290 nan 0.000 0.486 583 K N -0.158 120.241 120.400 -0.001 0.000 2.400 583 K HA 0.477 4.798 4.320 0.001 0.000 0.194 583 K C 0.404 176.976 176.600 -0.048 0.000 1.033 583 K CA 0.337 56.606 56.287 -0.029 0.000 1.021 583 K CB 0.989 33.452 32.500 -0.062 0.000 0.808 583 K HN 0.527 nan 8.250 nan 0.000 0.505 584 I N 0.271 120.816 120.570 -0.043 0.000 2.787 584 I HA 0.077 4.248 4.170 0.001 0.000 0.294 584 I C -1.580 174.514 176.117 -0.039 0.000 1.365 584 I CA -0.659 60.611 61.300 -0.050 0.000 1.029 584 I CB 2.690 40.645 38.000 -0.075 0.000 1.313 584 I HN -0.150 nan 8.210 nan 0.000 0.431 585 E N 5.461 125.637 120.200 -0.040 0.000 2.167 585 E HA 0.478 4.829 4.350 0.001 0.000 0.284 585 E C -1.518 175.049 176.600 -0.054 0.000 1.016 585 E CA -0.568 55.809 56.400 -0.038 0.000 0.817 585 E CB 1.368 31.049 29.700 -0.032 0.000 1.080 585 E HN 0.365 nan 8.360 nan 0.000 0.397 586 V N 6.895 126.778 119.914 -0.051 0.000 2.347 586 V HA 0.323 4.444 4.120 0.001 0.000 0.280 586 V C -0.012 176.035 176.094 -0.079 0.000 1.021 586 V CA -0.537 61.725 62.300 -0.063 0.000 0.847 586 V CB 0.885 32.679 31.823 -0.049 0.000 0.990 586 V HN 0.625 nan 8.190 nan 0.000 0.444 587 I N 8.009 128.510 120.570 -0.116 0.000 2.330 587 I HA 0.410 4.580 4.170 0.001 0.000 0.289 587 I C -2.473 173.552 176.117 -0.152 0.000 1.001 587 I CA -1.975 59.227 61.300 -0.163 0.000 1.193 587 I CB 2.276 40.099 38.000 -0.295 0.000 1.345 587 I HN 0.418 nan 8.210 nan 0.000 0.461 588 P HA 0.315 nan 4.420 nan 0.000 0.296 588 P C -0.842 176.412 177.300 -0.076 0.000 1.306 588 P CA -0.401 62.651 63.100 -0.080 0.000 0.818 588 P CB 1.533 33.204 31.700 -0.048 0.000 0.969 589 V N 0.034 119.908 119.914 -0.068 0.000 3.102 589 V HA 0.702 4.823 4.120 0.001 0.000 0.312 589 V C 0.322 176.397 176.094 -0.032 0.000 1.135 589 V CA -0.420 61.852 62.300 -0.047 0.000 1.022 589 V CB 1.659 33.446 31.823 -0.059 0.000 1.056 589 V HN 0.337 nan 8.190 nan 0.000 0.436 590 S N 0.311 115.998 115.700 -0.022 0.000 2.830 590 S HA 0.430 4.900 4.470 0.001 0.000 0.249 590 S C 0.532 175.120 174.600 -0.021 0.000 1.084 590 S CA -0.079 58.112 58.200 -0.015 0.000 0.852 590 S CB 0.305 63.503 63.200 -0.003 0.000 0.802 590 S HN 0.803 nan 8.310 nan 0.000 0.481 591 R N 0.243 120.722 120.500 -0.035 0.000 2.740 591 R HA 0.463 4.803 4.340 0.001 0.000 0.282 591 R C 0.494 176.722 176.300 -0.119 0.000 0.969 591 R CA -0.483 55.585 56.100 -0.053 0.000 0.918 591 R CB 1.072 31.354 30.300 -0.030 0.000 1.175 591 R HN 0.052 nan 8.270 nan 0.000 0.464 592 I N 2.318 122.789 120.570 -0.166 0.000 2.315 592 I HA -0.315 3.856 4.170 0.001 0.000 0.251 592 I C 1.400 177.283 176.117 -0.390 0.000 1.125 592 I CA 1.780 62.938 61.300 -0.238 0.000 1.392 592 I CB -0.154 37.709 38.000 -0.229 0.000 1.065 592 I HN 0.681 nan 8.210 nan 0.000 0.424 593 N N 0.145 118.504 118.700 -0.567 0.000 2.331 593 N HA -0.197 4.543 4.740 0.001 0.000 0.180 593 N C 1.604 176.933 175.510 -0.302 0.000 1.019 593 N CA 1.230 53.876 53.050 -0.674 0.000 0.881 593 N CB -0.670 37.340 38.487 -0.794 0.000 0.972 593 N HN 0.512 nan 8.380 nan 0.000 0.435 594 E N 0.582 120.684 120.200 -0.163 0.000 2.153 594 E HA -0.059 4.292 4.350 0.001 0.000 0.194 594 E C 1.896 178.552 176.600 0.094 0.000 0.988 594 E CA 0.706 57.106 56.400 0.001 0.000 0.811 594 E CB 0.131 29.861 29.700 0.051 0.000 0.746 594 E HN 0.126 nan 8.360 nan 0.000 0.466 595 V N 0.854 120.744 119.914 -0.041 0.000 2.323 595 V HA -0.206 3.914 4.120 0.001 0.000 0.244 595 V C 2.152 178.229 176.094 -0.027 0.000 1.041 595 V CA 1.278 63.562 62.300 -0.028 0.000 1.025 595 V CB -0.265 31.511 31.823 -0.078 0.000 0.656 595 V HN 0.244 nan 8.190 nan 0.000 0.451 596 L N -0.710 120.441 121.223 -0.121 0.000 2.005 596 L HA -0.134 4.206 4.340 0.001 0.000 0.207 596 L C 2.685 179.524 176.870 -0.052 0.000 1.072 596 L CA 1.464 56.242 54.840 -0.103 0.000 0.744 596 L CB -0.716 41.228 42.059 -0.190 0.000 0.895 596 L HN 0.303 nan 8.230 nan 0.000 0.433 597 E N 0.140 120.284 120.200 -0.094 0.000 2.082 597 E HA -0.335 4.015 4.350 0.001 0.000 0.215 597 E C 2.035 178.597 176.600 -0.063 0.000 1.048 597 E CA 2.284 58.624 56.400 -0.101 0.000 0.869 597 E CB -0.388 29.207 29.700 -0.176 0.000 0.773 597 E HN 0.612 nan 8.360 nan 0.000 0.466 598 H N -1.324 117.721 119.070 -0.042 0.000 2.546 598 H HA -0.058 4.499 4.556 0.001 0.000 0.277 598 H C 1.811 177.129 175.328 -0.016 0.000 1.004 598 H CA 1.064 57.097 56.048 -0.026 0.000 1.231 598 H CB 0.366 30.103 29.762 -0.041 0.000 1.382 598 H HN 0.120 nan 8.280 nan 0.000 0.580 599 V N -2.839 117.133 119.914 0.097 0.000 3.612 599 V HA 0.218 4.338 4.120 0.001 0.000 0.268 599 V C 0.571 176.723 176.094 0.096 0.000 1.365 599 V CA -0.224 62.109 62.300 0.056 0.000 1.044 599 V CB 0.058 31.883 31.823 0.003 0.000 0.820 599 V HN 0.026 nan 8.190 nan 0.000 0.444 600 L N 1.793 123.077 121.223 0.103 0.000 2.439 600 L HA 0.346 4.686 4.340 0.001 0.000 0.269 600 L C 0.646 177.647 176.870 0.218 0.000 1.179 600 L CA 0.113 55.038 54.840 0.141 0.000 0.828 600 L CB 0.616 42.718 42.059 0.071 0.000 1.106 600 L HN 0.304 nan 8.230 nan 0.000 0.467 601 E N 1.689 122.020 120.200 0.219 0.000 2.417 601 E HA -0.039 4.311 4.350 0.001 0.000 0.261 601 E C -0.779 175.795 176.600 -0.044 0.000 1.000 601 E CA -0.616 55.762 56.400 -0.037 0.000 0.919 601 E CB 0.511 30.029 29.700 -0.303 0.000 0.955 601 E HN 0.361 nan 8.360 nan 0.000 0.455 602 D N 2.463 122.833 120.400 -0.050 0.000 2.472 602 D HA 0.326 4.967 4.640 0.001 0.000 0.237 602 D C 0.243 176.512 176.300 -0.051 0.000 1.141 602 D CA 0.853 54.834 54.000 -0.032 0.000 0.875 602 D CB 1.271 42.054 40.800 -0.028 0.000 1.192 602 D HN 0.606 nan 8.370 nan 0.000 0.450 603 G N 0.400 109.183 108.800 -0.029 0.000 2.316 603 G HA2 0.054 4.014 3.960 0.001 0.000 0.296 603 G HA3 0.054 4.014 3.960 0.001 0.000 0.296 603 G C 0.271 175.164 174.900 -0.012 0.000 1.399 603 G CA -0.761 44.322 45.100 -0.029 0.000 0.833 603 G HN 0.288 nan 8.290 nan 0.000 0.565 604 K N -0.263 120.131 120.400 -0.010 0.000 2.152 604 K HA -0.091 4.229 4.320 0.001 0.000 0.206 604 K C 2.279 178.882 176.600 0.005 0.000 1.048 604 K CA 1.636 57.921 56.287 -0.002 0.000 0.933 604 K CB -0.043 32.455 32.500 -0.004 0.000 0.721 604 K HN 0.382 nan 8.250 nan 0.000 0.447 605 K N 0.496 120.898 120.400 0.004 0.000 2.217 605 K HA -0.104 4.216 4.320 0.001 0.000 0.202 605 K C 2.006 178.621 176.600 0.025 0.000 1.051 605 K CA 0.880 57.175 56.287 0.013 0.000 0.952 605 K CB 0.137 32.644 32.500 0.011 0.000 0.736 605 K HN 0.066 nan 8.250 nan 0.000 0.453 606 K N 0.867 121.281 120.400 0.023 0.000 2.078 606 K HA -0.049 4.271 4.320 0.001 0.000 0.203 606 K C 1.504 178.127 176.600 0.038 0.000 1.043 606 K CA 0.889 57.198 56.287 0.035 0.000 0.960 606 K CB 0.104 32.619 32.500 0.025 0.000 0.761 606 K HN -0.067 nan 8.250 nan 0.000 0.448 607 N N 1.184 119.898 118.700 0.023 0.000 2.242 607 N HA -0.242 4.498 4.740 0.001 0.000 0.193 607 N C 1.655 177.185 175.510 0.033 0.000 1.000 607 N CA 1.137 54.201 53.050 0.022 0.000 0.885 607 N CB -0.177 38.317 38.487 0.012 0.000 0.988 607 N HN 0.186 nan 8.380 nan 0.000 0.444 608 R N 0.105 120.626 120.500 0.035 0.000 2.105 608 R HA 0.130 4.470 4.340 0.001 0.000 0.214 608 R C 1.855 178.187 176.300 0.053 0.000 1.091 608 R CA 0.176 56.297 56.100 0.034 0.000 1.007 608 R CB -0.694 29.618 30.300 0.021 0.000 0.912 608 R HN 0.209 nan 8.270 nan 0.000 0.450 609 L N 1.198 122.465 121.223 0.074 0.000 1.976 609 L HA -0.128 4.212 4.340 0.001 0.000 0.209 609 L C 2.049 179.047 176.870 0.214 0.000 1.071 609 L CA 1.783 56.699 54.840 0.126 0.000 0.746 609 L CB -0.816 41.334 42.059 0.153 0.000 0.890 609 L HN 0.059 nan 8.230 nan 0.000 0.432 610 M N -0.159 119.551 119.600 0.183 0.000 2.128 610 M HA -0.261 4.219 4.480 0.001 0.000 0.253 610 M C 2.475 178.891 176.300 0.192 0.000 1.079 610 M CA 2.215 57.625 55.300 0.184 0.000 1.082 610 M CB -2.038 30.606 32.600 0.074 0.000 1.335 610 M HN 0.640 nan 8.290 nan 0.000 0.401 611 S N -0.888 114.884 115.700 0.120 0.000 2.414 611 S HA -0.039 4.431 4.470 0.001 0.000 0.227 611 S C 1.726 176.377 174.600 0.086 0.000 1.022 611 S CA 0.551 58.807 58.200 0.093 0.000 0.958 611 S CB -0.424 62.809 63.200 0.054 0.000 0.797 611 S HN 0.487 nan 8.310 nan 0.000 0.493 612 K N 0.540 120.965 120.400 0.043 0.000 2.442 612 K HA 0.015 4.335 4.320 0.001 0.000 0.199 612 K C -0.568 175.999 176.600 -0.055 0.000 1.044 612 K CA 0.571 56.833 56.287 -0.041 0.000 0.941 612 K CB -0.372 32.048 32.500 -0.132 0.000 0.759 612 K HN 0.444 nan 8.250 nan 0.000 0.472 613 F N 2.043 122.076 119.950 0.140 0.000 2.515 613 F HA 0.112 4.639 4.527 0.001 0.000 0.353 613 F C 0.795 176.738 175.800 0.237 0.000 1.213 613 F CA -0.194 57.920 58.000 0.190 0.000 1.194 613 F CB 0.178 39.101 39.000 -0.128 0.000 1.488 613 F HN -0.313 nan 8.300 nan 0.000 0.619 614 K N 0.000 120.621 120.400 0.368 0.000 2.780 614 K HA 0.000 4.320 4.320 0.001 0.000 0.191 614 K CA 0.000 56.406 56.287 0.198 0.000 0.838 614 K CB 0.000 32.540 32.500 0.067 0.000 1.064 614 K HN 0.000 nan 8.250 nan 0.000 0.543