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 1mz8_1_B DATA FIRST_RESID 446 DATA SEQUENCE KRNKPGKATG KGKPVNNKWL NNAGKDLGSP VPDRIANKLR DKEFKSFDDF DATA SEQUENCE RKKFWEEVSK DPELSKQFSR NNNDRMKVGK APKTRTQDVS GKRTSFELHH DATA SEQUENCE EKPISQNGGV YDMDNISVVT PKRHIDIHRG K 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 446 K HA 0.000 nan 4.320 nan 0.000 0.191 446 K C 0.000 176.555 176.600 -0.075 0.000 0.988 446 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 446 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 447 R N 0.574 121.003 120.500 -0.118 0.000 2.316 447 R HA 0.140 4.480 4.340 -0.000 0.000 0.202 447 R C -0.108 176.235 176.300 0.072 0.000 1.029 447 R CA 1.478 57.509 56.100 -0.116 0.000 1.018 447 R CB -0.518 29.691 30.300 -0.152 0.000 0.888 447 R HN 0.404 nan 8.270 nan 0.000 0.471 448 N N 0.023 118.769 118.700 0.077 0.000 2.236 448 N HA 0.081 4.821 4.740 -0.000 0.000 0.196 448 N C -0.820 174.776 175.510 0.143 0.000 1.114 448 N CA 0.164 53.288 53.050 0.124 0.000 0.859 448 N CB 0.623 39.161 38.487 0.085 0.000 0.982 448 N HN 0.067 nan 8.380 nan 0.000 0.493 449 K N 0.884 121.377 120.400 0.155 0.000 2.118 449 K HA 0.406 4.726 4.320 -0.000 0.000 0.254 449 K C -2.286 174.473 176.600 0.266 0.000 0.961 449 K CA -2.152 54.232 56.287 0.163 0.000 0.876 449 K CB 0.976 33.546 32.500 0.117 0.000 1.077 449 K HN -0.090 nan 8.250 nan 0.000 0.440 450 P HA 0.285 nan 4.420 nan 0.000 0.273 450 P C -0.419 176.942 177.300 0.102 0.000 1.250 450 P CA -0.345 62.838 63.100 0.138 0.000 0.793 450 P CB 0.871 32.607 31.700 0.059 0.000 1.011 451 G N -0.301 108.401 108.800 -0.162 0.000 2.356 451 G HA2 0.410 4.369 3.960 -0.000 0.000 0.294 451 G HA3 0.410 4.369 3.960 -0.000 0.000 0.294 451 G C -1.900 172.793 174.900 -0.346 0.000 1.423 451 G CA -0.700 44.261 45.100 -0.231 0.000 0.806 451 G HN 0.337 nan 8.290 nan 0.000 0.527 452 K N 0.068 120.389 120.400 -0.132 0.000 2.182 452 K HA 0.766 5.086 4.320 -0.000 0.000 0.262 452 K C 0.421 177.071 176.600 0.084 0.000 0.957 452 K CA 0.001 56.275 56.287 -0.021 0.000 0.842 452 K CB 1.840 34.344 32.500 0.007 0.000 1.099 452 K HN 0.890 nan 8.250 nan 0.000 0.438 453 A N 1.892 124.856 122.820 0.241 0.000 2.388 453 A HA 0.510 4.830 4.320 -0.000 0.000 0.257 453 A C -0.069 177.621 177.584 0.176 0.000 1.095 453 A CA -0.031 52.160 52.037 0.257 0.000 0.791 453 A CB -0.073 19.200 19.000 0.456 0.000 1.029 453 A HN 0.772 nan 8.150 nan 0.000 0.489 454 T N -1.120 113.510 114.554 0.128 0.000 2.883 454 T HA 0.884 5.233 4.350 -0.000 0.000 0.296 454 T C -0.071 174.675 174.700 0.078 0.000 1.117 454 T CA -0.157 61.999 62.100 0.092 0.000 1.006 454 T CB 1.497 70.406 68.868 0.068 0.000 1.191 454 T HN 2.580 nan 8.240 nan 0.000 0.508 455 G N 0.465 109.303 108.800 0.063 0.000 2.459 455 G HA2 0.103 4.063 3.960 -0.000 0.000 0.685 455 G HA3 0.103 4.063 3.960 -0.000 0.000 0.685 455 G C -0.350 174.582 174.900 0.054 0.000 1.303 455 G CA -0.292 44.840 45.100 0.053 0.000 0.907 455 G HN 0.805 nan 8.290 nan 0.000 0.632 456 K N 0.083 120.508 120.400 0.042 0.000 2.370 456 K HA 0.444 4.764 4.320 -0.000 0.000 0.194 456 K C 1.514 178.134 176.600 0.034 0.000 1.070 456 K CA 0.743 57.051 56.287 0.035 0.000 0.998 456 K CB 0.694 33.208 32.500 0.024 0.000 0.911 456 K HN 2.068 nan 8.250 nan 0.000 0.533 457 G N 2.056 110.882 108.800 0.042 0.000 2.645 457 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.239 457 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.239 457 G C -0.907 174.011 174.900 0.029 0.000 1.331 457 G CA -0.435 44.690 45.100 0.043 0.000 0.890 457 G HN 0.160 nan 8.290 nan 0.000 0.572 458 K N 0.554 120.967 120.400 0.021 0.000 2.536 458 K HA 0.534 4.854 4.320 -0.000 0.000 0.269 458 K C -2.719 173.875 176.600 -0.010 0.000 0.965 458 K CA -1.626 54.671 56.287 0.017 0.000 0.860 458 K CB 3.180 35.705 32.500 0.042 0.000 1.423 458 K HN 0.462 nan 8.250 nan 0.000 0.438 459 P HA 0.067 nan 4.420 nan 0.000 0.271 459 P C -0.675 176.614 177.300 -0.018 0.000 1.218 459 P CA -0.345 62.739 63.100 -0.025 0.000 0.780 459 P CB 0.861 32.554 31.700 -0.012 0.000 0.901 460 V N -0.284 119.600 119.914 -0.051 0.000 2.962 460 V HA 0.611 4.731 4.120 -0.000 0.000 0.313 460 V C -0.095 175.996 176.094 -0.005 0.000 1.099 460 V CA -1.049 61.242 62.300 -0.015 0.000 0.971 460 V CB 1.756 33.521 31.823 -0.098 0.000 1.028 460 V HN 0.638 nan 8.190 nan 0.000 0.430 461 N N 1.626 120.353 118.700 0.046 0.000 2.620 461 N HA 0.217 4.957 4.740 -0.000 0.000 0.307 461 N C 0.505 176.045 175.510 0.049 0.000 1.316 461 N CA -0.225 52.846 53.050 0.035 0.000 0.931 461 N CB -0.335 38.174 38.487 0.038 0.000 1.116 461 N HN 0.901 nan 8.380 nan 0.000 0.573 462 N N -1.784 116.937 118.700 0.035 0.000 2.434 462 N HA 0.036 4.775 4.740 -0.000 0.000 0.196 462 N C -0.416 175.111 175.510 0.028 0.000 1.183 462 N CA -0.109 52.958 53.050 0.028 0.000 0.849 462 N CB 0.096 38.588 38.487 0.009 0.000 0.992 462 N HN 0.185 nan 8.380 nan 0.000 0.460 463 K N 0.046 120.481 120.400 0.059 0.000 3.123 463 K HA 0.019 4.338 4.320 -0.000 0.000 0.209 463 K C -0.139 176.524 176.600 0.105 0.000 1.132 463 K CA -0.604 55.707 56.287 0.040 0.000 0.992 463 K CB -0.450 32.064 32.500 0.024 0.000 0.773 463 K HN 0.232 nan 8.250 nan 0.000 0.458 464 W N 1.512 122.776 121.300 -0.059 0.000 2.290 464 W HA -0.224 4.436 4.660 -0.000 0.000 0.323 464 W C 0.699 177.204 176.519 -0.023 0.000 1.260 464 W CA 1.711 59.042 57.345 -0.024 0.000 1.266 464 W CB -0.245 29.221 29.460 0.009 0.000 1.149 464 W HN 0.163 nan 8.180 nan 0.000 0.482 465 L N 1.422 122.473 121.223 -0.287 0.000 2.629 465 L HA 0.042 4.382 4.340 -0.000 0.000 0.230 465 L C 1.456 178.213 176.870 -0.188 0.000 1.151 465 L CA -0.016 54.535 54.840 -0.482 0.000 0.924 465 L CB -0.909 40.697 42.059 -0.755 0.000 1.137 465 L HN -0.021 nan 8.230 nan 0.000 0.457 466 N N 1.224 119.872 118.700 -0.087 0.000 2.272 466 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 466 N C 0.818 176.323 175.510 -0.007 0.000 1.014 466 N CA 1.259 54.292 53.050 -0.028 0.000 0.870 466 N CB -0.171 38.310 38.487 -0.010 0.000 0.975 466 N HN 0.429 nan 8.380 nan 0.000 0.433 467 N N -0.700 117.990 118.700 -0.017 0.000 2.273 467 N HA 0.276 5.016 4.740 -0.000 0.000 0.231 467 N C 0.709 176.218 175.510 -0.002 0.000 1.134 467 N CA -0.117 52.933 53.050 0.001 0.000 0.856 467 N CB 0.642 39.136 38.487 0.011 0.000 1.068 467 N HN 0.116 nan 8.380 nan 0.000 0.510 468 A N 0.247 123.064 122.820 -0.005 0.000 2.067 468 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 468 A C 1.999 179.625 177.584 0.070 0.000 1.158 468 A CA 1.286 53.340 52.037 0.029 0.000 0.661 468 A CB -0.355 18.709 19.000 0.106 0.000 0.801 468 A HN 0.374 nan 8.150 nan 0.000 0.452 469 G N -1.089 107.748 108.800 0.061 0.000 3.371 469 G HA2 0.349 4.309 3.960 -0.000 0.000 0.248 469 G HA3 0.349 4.309 3.960 -0.000 0.000 0.248 469 G C 0.259 175.170 174.900 0.018 0.000 1.161 469 G CA 0.051 45.175 45.100 0.041 0.000 0.796 469 G HN 0.425 nan 8.290 nan 0.000 0.539 470 K N 0.424 120.831 120.400 0.011 0.000 2.464 470 K HA 0.388 4.708 4.320 -0.000 0.000 0.253 470 K C -0.241 176.357 176.600 -0.004 0.000 0.933 470 K CA -0.626 55.663 56.287 0.003 0.000 0.801 470 K CB 1.704 34.209 32.500 0.007 0.000 1.271 470 K HN -0.040 nan 8.250 nan 0.000 0.430 471 D N 1.010 121.404 120.400 -0.009 0.000 3.771 471 D HA -0.311 4.329 4.640 -0.000 0.000 0.145 471 D C 0.685 176.968 176.300 -0.029 0.000 0.892 471 D CA 1.874 55.867 54.000 -0.013 0.000 1.080 471 D CB -0.479 40.322 40.800 0.001 0.000 0.498 471 D HN 0.566 nan 8.370 nan 0.000 0.499 472 L N 1.547 122.762 121.223 -0.012 0.000 2.700 472 L HA 0.405 4.745 4.340 -0.000 0.000 0.234 472 L C 1.510 178.376 176.870 -0.006 0.000 1.156 472 L CA 0.542 55.374 54.840 -0.014 0.000 0.946 472 L CB -0.187 41.897 42.059 0.041 0.000 1.216 472 L HN 0.711 nan 8.230 nan 0.000 0.493 473 G N -0.062 108.734 108.800 -0.007 0.000 2.584 473 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.229 473 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.229 473 G C -0.361 174.546 174.900 0.011 0.000 1.320 473 G CA -0.406 44.691 45.100 -0.005 0.000 0.891 473 G HN 0.161 nan 8.290 nan 0.000 0.573 474 S N 3.206 118.900 115.700 -0.011 0.000 2.578 474 S HA 0.741 5.211 4.470 -0.000 0.000 0.283 474 S C -1.968 172.739 174.600 0.177 0.000 1.195 474 S CA -0.395 57.831 58.200 0.043 0.000 1.050 474 S CB 2.177 65.256 63.200 -0.202 0.000 1.012 474 S HN 0.773 nan 8.310 nan 0.000 0.511 475 P HA 0.237 nan 4.420 nan 0.000 0.278 475 P C -0.711 176.812 177.300 0.371 0.000 1.258 475 P CA -0.479 62.768 63.100 0.244 0.000 0.811 475 P CB 0.581 32.383 31.700 0.170 0.000 1.063 476 V N 3.617 123.671 119.914 0.234 0.000 2.529 476 V HA 0.063 4.183 4.120 -0.000 0.000 0.292 476 V C -1.860 174.298 176.094 0.107 0.000 1.028 476 V CA -0.985 61.469 62.300 0.257 0.000 1.074 476 V CB -0.092 31.845 31.823 0.190 0.000 0.958 476 V HN 0.576 nan 8.190 nan 0.000 0.481 477 P HA 0.084 nan 4.420 nan 0.000 0.268 477 P C 0.222 177.455 177.300 -0.112 0.000 1.204 477 P CA -0.216 62.745 63.100 -0.231 0.000 0.768 477 P CB 0.507 31.877 31.700 -0.551 0.000 0.842 478 D N 3.785 124.137 120.400 -0.080 0.000 2.133 478 D HA -0.234 4.406 4.640 -0.000 0.000 0.195 478 D C 1.377 177.644 176.300 -0.056 0.000 0.997 478 D CA 1.709 55.683 54.000 -0.043 0.000 0.840 478 D CB -0.567 40.214 40.800 -0.031 0.000 0.947 478 D HN 0.315 nan 8.370 nan 0.000 0.452 479 R N -0.272 120.171 120.500 -0.096 0.000 2.096 479 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 479 R C 2.278 178.520 176.300 -0.097 0.000 1.127 479 R CA 0.957 57.001 56.100 -0.094 0.000 0.968 479 R CB -0.213 30.016 30.300 -0.118 0.000 0.861 479 R HN 0.281 nan 8.270 nan 0.000 0.440 480 I N 0.573 121.061 120.570 -0.135 0.000 2.286 480 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 480 I C 2.543 178.647 176.117 -0.021 0.000 1.104 480 I CA 1.083 62.303 61.300 -0.133 0.000 1.397 480 I CB -1.372 36.491 38.000 -0.228 0.000 1.072 480 I HN 0.112 nan 8.210 nan 0.000 0.417 481 A N 1.440 124.273 122.820 0.022 0.000 1.908 481 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 481 A C 2.066 179.686 177.584 0.060 0.000 1.181 481 A CA 1.966 54.050 52.037 0.078 0.000 0.627 481 A CB -0.776 18.264 19.000 0.067 0.000 0.818 481 A HN 0.416 nan 8.150 nan 0.000 0.445 482 N N 0.150 118.862 118.700 0.021 0.000 2.149 482 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 482 N C 1.479 177.003 175.510 0.023 0.000 1.019 482 N CA 1.405 54.466 53.050 0.017 0.000 0.857 482 N CB -0.228 38.256 38.487 -0.005 0.000 0.997 482 N HN 0.403 nan 8.380 nan 0.000 0.426 483 K N 0.513 120.921 120.400 0.012 0.000 2.228 483 K HA 0.112 4.432 4.320 -0.000 0.000 0.202 483 K C 1.903 178.542 176.600 0.065 0.000 1.051 483 K CA 0.407 56.703 56.287 0.015 0.000 0.960 483 K CB -0.057 32.430 32.500 -0.022 0.000 0.743 483 K HN 0.285 nan 8.250 nan 0.000 0.458 484 L N 0.107 121.397 121.223 0.113 0.000 2.513 484 L HA 0.147 4.487 4.340 -0.000 0.000 0.222 484 L C 1.198 178.225 176.870 0.261 0.000 1.096 484 L CA -0.256 54.724 54.840 0.234 0.000 0.857 484 L CB 0.006 42.233 42.059 0.280 0.000 1.026 484 L HN 0.022 nan 8.230 nan 0.000 0.469 485 R N 1.509 122.112 120.500 0.172 0.000 2.537 485 R HA -0.134 4.206 4.340 -0.000 0.000 0.281 485 R C 0.026 176.393 176.300 0.111 0.000 0.988 485 R CA 0.717 56.902 56.100 0.141 0.000 1.077 485 R CB 0.104 30.457 30.300 0.089 0.000 0.932 485 R HN 0.212 nan 8.270 nan 0.000 0.409 486 D N 0.984 121.448 120.400 0.107 0.000 2.946 486 D HA -0.177 4.463 4.640 -0.000 0.000 0.202 486 D C -0.771 175.542 176.300 0.021 0.000 1.068 486 D CA 1.367 55.401 54.000 0.056 0.000 1.011 486 D CB -0.455 40.363 40.800 0.030 0.000 1.105 486 D HN 0.600 nan 8.370 nan 0.000 0.425 487 K N 1.164 121.593 120.400 0.049 0.000 2.118 487 K HA 0.280 4.600 4.320 -0.000 0.000 0.264 487 K C 0.886 177.306 176.600 -0.298 0.000 1.000 487 K CA -0.445 55.760 56.287 -0.137 0.000 0.929 487 K CB 1.190 33.587 32.500 -0.172 0.000 1.021 487 K HN 0.112 nan 8.250 nan 0.000 0.463 488 E N 2.413 122.312 120.200 -0.500 0.000 2.204 488 E HA 0.357 4.707 4.350 -0.000 0.000 0.276 488 E C -0.883 175.210 176.600 -0.845 0.000 0.974 488 E CA -0.517 55.605 56.400 -0.464 0.000 0.815 488 E CB 0.925 30.476 29.700 -0.247 0.000 1.119 488 E HN 0.247 nan 8.360 nan 0.000 0.393 489 F N 0.463 120.307 119.950 -0.177 0.000 2.563 489 F HA 0.335 4.862 4.527 -0.000 0.000 0.316 489 F C 1.393 177.174 175.800 -0.033 0.000 1.076 489 F CA -0.995 56.960 58.000 -0.075 0.000 0.921 489 F CB 2.076 41.071 39.000 -0.007 0.000 1.209 489 F HN 0.313 nan 8.300 nan 0.000 0.462 490 K N 0.352 120.878 120.400 0.209 0.000 2.217 490 K HA 0.065 4.384 4.320 -0.000 0.000 0.202 490 K C 0.160 176.915 176.600 0.259 0.000 1.051 490 K CA 1.055 57.446 56.287 0.173 0.000 0.952 490 K CB 0.084 32.665 32.500 0.135 0.000 0.736 490 K HN 0.699 nan 8.250 nan 0.000 0.453 491 S N -1.898 114.030 115.700 0.380 0.000 2.661 491 S HA 0.167 4.636 4.470 -0.000 0.000 0.268 491 S C 0.060 175.011 174.600 0.586 0.000 1.162 491 S CA -0.941 57.524 58.200 0.442 0.000 0.817 491 S CB 0.139 63.508 63.200 0.281 0.000 1.141 491 S HN 0.021 nan 8.310 nan 0.000 0.477 492 F N 1.574 121.694 119.950 0.283 0.000 2.259 492 F HA 0.106 4.632 4.527 -0.000 0.000 0.298 492 F C 1.841 177.802 175.800 0.268 0.000 1.088 492 F CA 1.760 59.883 58.000 0.205 0.000 1.358 492 F CB -0.449 38.550 39.000 -0.002 0.000 1.040 492 F HN 0.821 nan 8.300 nan 0.000 0.505 493 D N -0.050 120.460 120.400 0.182 0.000 2.144 493 D HA -0.225 4.414 4.640 -0.000 0.000 0.199 493 D C 1.829 178.173 176.300 0.074 0.000 0.984 493 D CA 1.563 55.615 54.000 0.086 0.000 0.834 493 D CB -0.257 40.627 40.800 0.141 0.000 0.955 493 D HN 0.384 nan 8.370 nan 0.000 0.465 494 D N -1.442 119.061 120.400 0.172 0.000 2.149 494 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 494 D C 1.780 178.176 176.300 0.161 0.000 0.972 494 D CA 0.654 54.781 54.000 0.212 0.000 0.835 494 D CB -0.343 40.644 40.800 0.311 0.000 0.966 494 D HN 0.281 nan 8.370 nan 0.000 0.476 495 F N 1.097 120.976 119.950 -0.119 0.000 2.134 495 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 495 F C 2.310 177.858 175.800 -0.419 0.000 1.097 495 F CA 1.318 58.947 58.000 -0.619 0.000 1.264 495 F CB -0.223 38.440 39.000 -0.562 0.000 1.001 495 F HN -0.177 nan 8.300 nan 0.000 0.479 496 R N 0.791 121.064 120.500 -0.378 0.000 2.091 496 R HA -0.176 4.163 4.340 -0.000 0.000 0.238 496 R C 2.240 178.496 176.300 -0.073 0.000 1.136 496 R CA 1.900 57.803 56.100 -0.328 0.000 0.959 496 R CB -0.216 29.961 30.300 -0.204 0.000 0.856 496 R HN 0.311 nan 8.270 nan 0.000 0.437 497 K N 0.094 120.494 120.400 -0.002 0.000 2.026 497 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 497 K C 2.184 178.800 176.600 0.026 0.000 1.048 497 K CA 0.946 57.285 56.287 0.086 0.000 0.929 497 K CB -0.101 32.448 32.500 0.083 0.000 0.713 497 K HN -0.041 nan 8.250 nan 0.000 0.439 498 K N 0.846 121.214 120.400 -0.053 0.000 2.097 498 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 498 K C 1.927 178.403 176.600 -0.206 0.000 1.050 498 K CA 1.037 57.291 56.287 -0.056 0.000 0.938 498 K CB -0.367 32.199 32.500 0.109 0.000 0.718 498 K HN 0.086 nan 8.250 nan 0.000 0.442 499 F N -0.278 119.305 119.950 -0.612 0.000 2.069 499 F HA -0.232 4.294 4.527 -0.000 0.000 0.298 499 F C 1.916 177.418 175.800 -0.498 0.000 1.113 499 F CA 1.812 59.362 58.000 -0.750 0.000 1.214 499 F CB -0.623 37.694 39.000 -1.138 0.000 0.978 499 F HN 0.048 nan 8.300 nan 0.000 0.474 500 W N 0.862 122.043 121.300 -0.199 0.000 2.363 500 W HA -0.105 4.555 4.660 -0.000 0.000 0.296 500 W C 2.437 178.800 176.519 -0.260 0.000 1.212 500 W CA 1.219 58.411 57.345 -0.255 0.000 1.260 500 W CB -0.499 28.919 29.460 -0.071 0.000 1.131 500 W HN 0.070 nan 8.180 nan 0.000 0.530 501 E N 0.238 120.438 120.200 -0.000 0.000 2.058 501 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 501 E C 2.064 178.602 176.600 -0.103 0.000 0.997 501 E CA 1.406 57.787 56.400 -0.032 0.000 0.801 501 E CB -0.183 29.508 29.700 -0.016 0.000 0.746 501 E HN 0.125 nan 8.360 nan 0.000 0.450 502 E N 0.285 120.374 120.200 -0.186 0.000 2.085 502 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 502 E C 2.279 178.728 176.600 -0.252 0.000 0.994 502 E CA 0.724 56.997 56.400 -0.213 0.000 0.801 502 E CB -0.333 29.210 29.700 -0.262 0.000 0.743 502 E HN 0.127 nan 8.360 nan 0.000 0.453 503 V N 1.824 121.517 119.914 -0.368 0.000 2.332 503 V HA -0.283 3.836 4.120 -0.000 0.000 0.248 503 V C 2.588 178.610 176.094 -0.121 0.000 1.055 503 V CA 2.104 64.231 62.300 -0.289 0.000 1.038 503 V CB -0.887 30.787 31.823 -0.248 0.000 0.651 503 V HN 0.353 nan 8.190 nan 0.000 0.450 504 S N -0.415 115.233 115.700 -0.087 0.000 2.442 504 S HA -0.198 4.272 4.470 -0.000 0.000 0.236 504 S C 1.822 176.401 174.600 -0.035 0.000 1.007 504 S CA 1.372 59.545 58.200 -0.045 0.000 0.965 504 S CB -0.378 62.801 63.200 -0.036 0.000 0.773 504 S HN 0.660 nan 8.310 nan 0.000 0.504 505 K N 0.688 121.053 120.400 -0.059 0.000 2.379 505 K HA 0.135 4.455 4.320 -0.000 0.000 0.194 505 K C 0.119 176.689 176.600 -0.050 0.000 1.031 505 K CA 0.212 56.470 56.287 -0.048 0.000 1.037 505 K CB 0.068 32.536 32.500 -0.053 0.000 0.824 505 K HN 0.370 nan 8.250 nan 0.000 0.516 506 D N 1.469 121.828 120.400 -0.068 0.000 2.365 506 D HA 0.070 4.710 4.640 -0.000 0.000 0.237 506 D C -2.058 174.223 176.300 -0.031 0.000 1.190 506 D CA -2.219 51.739 54.000 -0.070 0.000 0.867 506 D CB 1.627 42.352 40.800 -0.124 0.000 1.050 506 D HN -0.135 nan 8.370 nan 0.000 0.491 507 P HA -0.145 nan 4.420 nan 0.000 0.216 507 P C 1.024 178.330 177.300 0.011 0.000 1.150 507 P CA 0.911 64.011 63.100 0.001 0.000 0.843 507 P CB 0.434 32.131 31.700 -0.006 0.000 0.787 508 E N -0.978 119.216 120.200 -0.010 0.000 2.204 508 E HA -0.053 4.296 4.350 -0.000 0.000 0.194 508 E C 1.981 178.591 176.600 0.016 0.000 0.989 508 E CA 0.886 57.281 56.400 -0.008 0.000 0.824 508 E CB -0.371 29.306 29.700 -0.037 0.000 0.756 508 E HN 0.349 nan 8.360 nan 0.000 0.477 509 L N 0.479 121.717 121.223 0.025 0.000 2.221 509 L HA -0.042 4.298 4.340 -0.000 0.000 0.202 509 L C 2.570 179.626 176.870 0.310 0.000 1.074 509 L CA 0.863 55.783 54.840 0.135 0.000 0.795 509 L CB -0.437 41.633 42.059 0.018 0.000 0.960 509 L HN 0.061 nan 8.230 nan 0.000 0.458 510 S N 0.169 115.992 115.700 0.204 0.000 2.400 510 S HA -0.287 4.183 4.470 -0.000 0.000 0.232 510 S C 1.950 176.700 174.600 0.251 0.000 1.025 510 S CA 1.414 59.759 58.200 0.242 0.000 0.993 510 S CB -0.432 62.832 63.200 0.106 0.000 0.808 510 S HN 0.334 nan 8.310 nan 0.000 0.478 511 K N 1.080 121.569 120.400 0.148 0.000 2.362 511 K HA -0.035 4.284 4.320 -0.000 0.000 0.200 511 K C 1.799 178.436 176.600 0.062 0.000 1.046 511 K CA 0.997 57.339 56.287 0.092 0.000 0.952 511 K CB -0.144 32.385 32.500 0.049 0.000 0.753 511 K HN 0.577 nan 8.250 nan 0.000 0.466 512 Q N -0.440 119.391 119.800 0.051 0.000 2.403 512 Q HA 0.075 4.415 4.340 -0.000 0.000 0.203 512 Q C -0.708 175.006 176.000 -0.477 0.000 0.932 512 Q CA 0.159 55.842 55.803 -0.199 0.000 0.945 512 Q CB 0.289 28.858 28.738 -0.281 0.000 1.045 512 Q HN 0.087 nan 8.270 nan 0.000 0.511 513 F N -0.143 119.850 119.950 0.072 0.000 2.577 513 F HA 0.265 4.791 4.527 -0.000 0.000 0.318 513 F C 0.617 176.443 175.800 0.043 0.000 1.065 513 F CA -1.300 56.738 58.000 0.063 0.000 0.929 513 F CB 1.374 40.418 39.000 0.073 0.000 1.237 513 F HN -0.174 nan 8.300 nan 0.000 0.468 514 S N 1.154 116.985 115.700 0.219 0.000 2.596 514 S HA 0.264 4.734 4.470 -0.000 0.000 0.260 514 S C 1.147 175.818 174.600 0.118 0.000 1.336 514 S CA -0.544 57.732 58.200 0.126 0.000 0.993 514 S CB 0.819 64.077 63.200 0.096 0.000 0.923 514 S HN 0.747 nan 8.310 nan 0.000 0.567 515 R N 0.952 121.496 120.500 0.074 0.000 2.081 515 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 515 R C 2.050 178.375 176.300 0.042 0.000 1.131 515 R CA 1.959 58.091 56.100 0.054 0.000 0.960 515 R CB -0.711 29.610 30.300 0.036 0.000 0.856 515 R HN 0.702 nan 8.270 nan 0.000 0.436 516 N N 0.271 118.994 118.700 0.038 0.000 2.188 516 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 516 N C 1.383 176.903 175.510 0.016 0.000 1.018 516 N CA 0.955 54.018 53.050 0.021 0.000 0.858 516 N CB -0.126 38.371 38.487 0.017 0.000 0.989 516 N HN 0.143 nan 8.380 nan 0.000 0.426 517 N N 0.431 119.159 118.700 0.047 0.000 2.216 517 N HA -0.025 4.715 4.740 -0.000 0.000 0.183 517 N C 1.061 176.550 175.510 -0.036 0.000 1.017 517 N CA 0.755 53.820 53.050 0.026 0.000 0.861 517 N CB -0.315 38.263 38.487 0.152 0.000 0.986 517 N HN 0.315 nan 8.380 nan 0.000 0.428 518 N N 0.543 119.254 118.700 0.019 0.000 2.166 518 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 518 N C 0.924 176.418 175.510 -0.028 0.000 1.019 518 N CA 0.955 54.000 53.050 -0.010 0.000 0.856 518 N CB 0.034 38.547 38.487 0.044 0.000 0.993 518 N HN 0.157 nan 8.380 nan 0.000 0.426 519 D N 0.338 120.730 120.400 -0.014 0.000 2.144 519 D HA -0.097 4.542 4.640 -0.000 0.000 0.199 519 D C 1.870 178.149 176.300 -0.036 0.000 0.984 519 D CA 0.900 54.889 54.000 -0.018 0.000 0.834 519 D CB -0.036 40.758 40.800 -0.009 0.000 0.955 519 D HN 0.269 nan 8.370 nan 0.000 0.465 520 R N -0.172 120.293 120.500 -0.058 0.000 2.073 520 R HA 0.001 4.341 4.340 -0.000 0.000 0.234 520 R C 2.480 178.723 176.300 -0.095 0.000 1.134 520 R CA 1.006 57.055 56.100 -0.084 0.000 0.952 520 R CB -0.231 29.994 30.300 -0.125 0.000 0.850 520 R HN 0.230 nan 8.270 nan 0.000 0.433 521 M N 0.349 119.878 119.600 -0.119 0.000 2.229 521 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 521 M C 2.172 178.470 176.300 -0.004 0.000 1.063 521 M CA 1.284 56.543 55.300 -0.067 0.000 1.114 521 M CB -0.097 32.444 32.600 -0.099 0.000 1.387 521 M HN -0.117 nan 8.290 nan 0.000 0.420 522 K N 0.956 121.343 120.400 -0.022 0.000 2.209 522 K HA -0.101 4.218 4.320 -0.000 0.000 0.204 522 K C 1.237 177.838 176.600 0.003 0.000 1.048 522 K CA 1.215 57.497 56.287 -0.009 0.000 0.940 522 K CB -0.235 32.259 32.500 -0.011 0.000 0.729 522 K HN 0.380 nan 8.250 nan 0.000 0.451 523 V N -3.577 116.339 119.914 0.002 0.000 3.444 523 V HA 0.459 4.579 4.120 -0.000 0.000 0.308 523 V C 0.890 177.002 176.094 0.030 0.000 1.371 523 V CA 0.207 62.514 62.300 0.012 0.000 1.141 523 V CB -0.257 31.569 31.823 0.004 0.000 1.037 523 V HN 0.299 nan 8.190 nan 0.000 0.433 524 G N 0.295 109.126 108.800 0.052 0.000 2.141 524 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.242 524 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.242 524 G C 0.080 175.049 174.900 0.115 0.000 0.982 524 G CA 0.296 45.462 45.100 0.110 0.000 0.662 524 G HN 0.609 nan 8.290 nan 0.000 0.527 525 K N 0.448 120.847 120.400 -0.002 0.000 2.123 525 K HA 0.714 5.033 4.320 -0.000 0.000 0.259 525 K C 0.701 177.061 176.600 -0.400 0.000 0.960 525 K CA -0.054 56.167 56.287 -0.109 0.000 0.872 525 K CB 1.682 34.124 32.500 -0.097 0.000 1.079 525 K HN 0.457 nan 8.250 nan 0.000 0.440 526 A N 3.881 126.335 122.820 -0.610 0.000 2.445 526 A HA 0.265 4.585 4.320 -0.000 0.000 0.242 526 A C -2.144 175.005 177.584 -0.724 0.000 1.075 526 A CA -1.076 50.222 52.037 -1.232 0.000 0.777 526 A CB -0.392 18.224 19.000 -0.640 0.000 1.013 526 A HN 0.402 nan 8.150 nan 0.000 0.493 527 P HA 0.119 nan 4.420 nan 0.000 0.272 527 P C -0.610 176.640 177.300 -0.084 0.000 1.223 527 P CA -0.250 62.680 63.100 -0.282 0.000 0.784 527 P CB 0.468 32.051 31.700 -0.195 0.000 0.923 528 K N 1.132 121.495 120.400 -0.063 0.000 2.326 528 K HA 0.204 4.524 4.320 -0.000 0.000 0.275 528 K C 0.912 177.412 176.600 -0.167 0.000 1.018 528 K CA 0.141 56.355 56.287 -0.121 0.000 0.962 528 K CB 0.278 32.735 32.500 -0.071 0.000 0.953 528 K HN 0.554 nan 8.250 nan 0.000 0.475 529 T N -0.167 114.135 114.554 -0.420 0.000 2.810 529 T HA 0.346 4.696 4.350 -0.000 0.000 0.277 529 T C 0.592 175.170 174.700 -0.203 0.000 0.973 529 T CA -0.749 61.008 62.100 -0.572 0.000 0.949 529 T CB 0.899 69.303 68.868 -0.773 0.000 1.075 529 T HN 0.406 nan 8.240 nan 0.000 0.537 530 R N 0.078 120.505 120.500 -0.121 0.000 2.694 530 R HA 0.226 4.566 4.340 -0.000 0.000 0.268 530 R C 1.742 177.996 176.300 -0.076 0.000 1.061 530 R CA -0.102 55.966 56.100 -0.054 0.000 1.133 530 R CB 0.016 30.305 30.300 -0.017 0.000 1.020 530 R HN 0.761 nan 8.270 nan 0.000 0.475 531 T N 1.625 116.149 114.554 -0.051 0.000 2.699 531 T HA -0.246 4.103 4.350 -0.000 0.000 0.268 531 T C 1.669 176.339 174.700 -0.049 0.000 1.036 531 T CA 1.932 64.002 62.100 -0.049 0.000 1.147 531 T CB -0.140 68.709 68.868 -0.033 0.000 0.862 531 T HN 0.678 nan 8.240 nan 0.000 0.446 532 Q N 0.677 120.454 119.800 -0.038 0.000 2.508 532 Q HA -0.112 4.227 4.340 -0.000 0.000 0.214 532 Q C 0.584 176.560 176.000 -0.040 0.000 0.979 532 Q CA 1.187 56.970 55.803 -0.032 0.000 0.911 532 Q CB -0.061 28.664 28.738 -0.021 0.000 0.969 532 Q HN 0.419 nan 8.270 nan 0.000 0.504 533 D N 0.652 121.014 120.400 -0.064 0.000 2.395 533 D HA 0.167 4.807 4.640 -0.000 0.000 0.213 533 D C -0.035 176.207 176.300 -0.096 0.000 1.110 533 D CA -0.078 53.876 54.000 -0.076 0.000 0.835 533 D CB 0.846 41.585 40.800 -0.102 0.000 0.965 533 D HN 0.017 nan 8.370 nan 0.000 0.505 534 V N 0.642 120.502 119.914 -0.089 0.000 3.003 534 V HA 0.221 4.341 4.120 -0.000 0.000 0.305 534 V C 0.498 176.562 176.094 -0.051 0.000 1.078 534 V CA 0.018 62.268 62.300 -0.084 0.000 1.083 534 V CB 1.765 33.543 31.823 -0.076 0.000 1.039 534 V HN 0.017 nan 8.190 nan 0.000 0.481 535 S N 2.397 118.072 115.700 -0.042 0.000 2.652 535 S HA 0.591 5.060 4.470 -0.000 0.000 0.252 535 S C 0.218 174.804 174.600 -0.024 0.000 1.219 535 S CA 0.402 58.586 58.200 -0.026 0.000 1.151 535 S CB 0.121 63.312 63.200 -0.015 0.000 1.080 535 S HN 1.756 nan 8.310 nan 0.000 0.481 536 G N 5.217 114.003 108.800 -0.024 0.000 2.591 536 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.298 536 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.298 536 G C 0.558 175.443 174.900 -0.024 0.000 1.195 536 G CA 0.702 45.790 45.100 -0.021 0.000 0.989 536 G HN 0.711 nan 8.290 nan 0.000 0.551 537 K N 0.906 121.294 120.400 -0.020 0.000 2.504 537 K HA 0.094 4.414 4.320 -0.000 0.000 0.195 537 K C 1.168 177.755 176.600 -0.023 0.000 1.036 537 K CA 0.514 56.789 56.287 -0.020 0.000 0.984 537 K CB 0.084 32.576 32.500 -0.013 0.000 0.788 537 K HN 0.319 nan 8.250 nan 0.000 0.488 538 R N 1.410 121.896 120.500 -0.023 0.000 2.205 538 R HA 0.058 4.397 4.340 -0.000 0.000 0.342 538 R C 0.354 176.623 176.300 -0.053 0.000 1.058 538 R CA 0.090 56.176 56.100 -0.023 0.000 0.904 538 R CB 0.563 30.861 30.300 -0.003 0.000 1.089 538 R HN 0.122 nan 8.270 nan 0.000 0.471 539 T N -2.699 111.811 114.554 -0.072 0.000 3.170 539 T HA 0.174 4.523 4.350 -0.000 0.000 0.288 539 T C 0.318 174.913 174.700 -0.174 0.000 0.992 539 T CA -0.422 61.610 62.100 -0.113 0.000 0.909 539 T CB 0.617 69.434 68.868 -0.086 0.000 1.133 539 T HN 0.238 nan 8.240 nan 0.000 0.530 540 S N 0.169 115.768 115.700 -0.167 0.000 2.548 540 S HA 0.715 5.185 4.470 -0.000 0.000 0.286 540 S C -0.910 173.578 174.600 -0.187 0.000 1.098 540 S CA -0.766 57.310 58.200 -0.206 0.000 0.930 540 S CB 0.558 63.682 63.200 -0.128 0.000 1.070 540 S HN 0.270 nan 8.310 nan 0.000 0.480 541 F N 2.557 122.455 119.950 -0.086 0.000 2.602 541 F HA 0.185 4.712 4.527 -0.000 0.000 0.367 541 F C 1.238 177.107 175.800 0.115 0.000 1.126 541 F CA 0.654 58.662 58.000 0.014 0.000 1.321 541 F CB 0.402 39.422 39.000 0.033 0.000 1.094 541 F HN 0.547 nan 8.300 nan 0.000 0.594 542 E N 2.293 122.687 120.200 0.323 0.000 2.281 542 E HA 0.573 4.923 4.350 -0.000 0.000 0.262 542 E C -1.132 175.583 176.600 0.192 0.000 0.933 542 E CA -0.995 55.570 56.400 0.275 0.000 0.809 542 E CB 1.979 31.855 29.700 0.293 0.000 1.242 542 E HN 0.365 nan 8.360 nan 0.000 0.418 543 L N 1.704 123.045 121.223 0.197 0.000 2.309 543 L HA 0.437 4.777 4.340 -0.000 0.000 0.282 543 L C -0.470 176.412 176.870 0.020 0.000 1.036 543 L CA -0.719 54.175 54.840 0.090 0.000 0.806 543 L CB 0.843 42.994 42.059 0.153 0.000 1.220 543 L HN 0.527 nan 8.230 nan 0.000 0.429 544 H N 1.146 120.075 119.070 -0.235 0.000 2.495 544 H HA 0.407 4.962 4.556 -0.000 0.000 0.348 544 H C -1.144 174.038 175.328 -0.243 0.000 1.113 544 H CA -0.603 55.326 56.048 -0.199 0.000 1.195 544 H CB 1.025 30.631 29.762 -0.260 0.000 1.521 544 H HN 0.478 nan 8.280 nan 0.000 0.509 545 H N 2.984 121.723 119.070 -0.551 0.000 2.604 545 H HA 0.098 4.654 4.556 -0.000 0.000 0.306 545 H C 1.090 175.956 175.328 -0.770 0.000 1.075 545 H CA -0.118 55.609 56.048 -0.535 0.000 1.357 545 H CB 1.357 30.862 29.762 -0.429 0.000 1.426 545 H HN 0.841 nan 8.280 nan 0.000 0.470 546 E N 3.337 123.327 120.200 -0.350 0.000 2.031 546 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 546 E C 0.265 176.783 176.600 -0.135 0.000 0.994 546 E CA 0.975 57.257 56.400 -0.198 0.000 0.800 546 E CB 0.297 29.965 29.700 -0.053 0.000 0.752 546 E HN 0.375 nan 8.360 nan 0.000 0.447 547 K N 1.751 122.088 120.400 -0.105 0.000 2.316 547 K HA 0.234 4.554 4.320 -0.000 0.000 0.267 547 K C -2.520 174.017 176.600 -0.105 0.000 1.025 547 K CA -2.712 53.528 56.287 -0.079 0.000 0.896 547 K CB 1.348 33.812 32.500 -0.060 0.000 1.124 547 K HN -0.060 nan 8.250 nan 0.000 0.451 548 P HA -0.129 nan 4.420 nan 0.000 0.266 548 P C 0.629 177.830 177.300 -0.166 0.000 1.186 548 P CA -0.057 62.976 63.100 -0.112 0.000 0.767 548 P CB 0.604 32.280 31.700 -0.040 0.000 0.820 549 I N 3.217 123.632 120.570 -0.258 0.000 2.454 549 I HA -0.205 3.965 4.170 -0.000 0.000 0.254 549 I C 1.567 177.588 176.117 -0.159 0.000 1.156 549 I CA 1.519 62.659 61.300 -0.267 0.000 1.433 549 I CB -0.910 36.875 38.000 -0.358 0.000 1.082 549 I HN 0.286 nan 8.210 nan 0.000 0.432 550 S N 1.475 117.102 115.700 -0.122 0.000 2.954 550 S HA 0.025 4.495 4.470 -0.000 0.000 0.234 550 S C 0.501 175.064 174.600 -0.061 0.000 0.978 550 S CA 0.075 58.228 58.200 -0.079 0.000 1.045 550 S CB -1.061 62.103 63.200 -0.059 0.000 0.807 550 S HN 0.769 nan 8.310 nan 0.000 0.508 551 Q N -0.186 119.572 119.800 -0.070 0.000 3.551 551 Q HA 0.267 4.607 4.340 -0.000 0.000 0.188 551 Q C -0.150 175.816 176.000 -0.056 0.000 0.665 551 Q CA -0.434 55.337 55.803 -0.052 0.000 0.956 551 Q CB -1.463 27.251 28.738 -0.040 0.000 1.544 551 Q HN 0.166 nan 8.270 nan 0.000 0.373 552 N N -0.265 118.398 118.700 -0.061 0.000 2.741 552 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 552 N C -0.313 175.154 175.510 -0.072 0.000 1.112 552 N CA 1.397 54.413 53.050 -0.057 0.000 0.750 552 N CB -0.762 37.702 38.487 -0.038 0.000 1.119 552 N HN 0.802 nan 8.380 nan 0.000 0.561 553 G N -0.327 108.410 108.800 -0.104 0.000 2.349 553 G HA2 0.519 4.478 3.960 -0.000 0.000 0.281 553 G HA3 0.519 4.478 3.960 -0.000 0.000 0.281 553 G C 0.646 175.447 174.900 -0.164 0.000 1.182 553 G CA -0.070 44.954 45.100 -0.127 0.000 0.899 553 G HN 0.502 nan 8.290 nan 0.000 0.455 554 G N 1.242 109.971 108.800 -0.118 0.000 2.335 554 G HA2 0.251 4.211 3.960 -0.000 0.000 0.268 554 G HA3 0.251 4.211 3.960 -0.000 0.000 0.268 554 G C 1.060 175.836 174.900 -0.207 0.000 1.228 554 G CA -0.425 44.605 45.100 -0.116 0.000 0.968 554 G HN 0.506 nan 8.290 nan 0.000 0.459 555 V N 2.931 122.635 119.914 -0.349 0.000 2.407 555 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 555 V C 1.396 177.130 176.094 -0.601 0.000 1.055 555 V CA 1.498 63.395 62.300 -0.672 0.000 1.049 555 V CB -0.540 30.785 31.823 -0.831 0.000 0.662 555 V HN 0.820 nan 8.190 nan 0.000 0.455 556 Y N -1.420 118.794 120.300 -0.144 0.000 2.636 556 Y HA 0.342 4.892 4.550 -0.000 0.000 0.260 556 Y C 0.520 176.281 175.900 -0.232 0.000 1.177 556 Y CA -0.909 57.022 58.100 -0.283 0.000 1.209 556 Y CB 0.340 38.712 38.460 -0.145 0.000 1.166 556 Y HN 0.159 nan 8.280 nan 0.000 0.531 557 D N 0.930 121.304 120.400 -0.045 0.000 2.352 557 D HA 0.086 4.725 4.640 -0.000 0.000 0.245 557 D C 0.923 177.194 176.300 -0.049 0.000 1.224 557 D CA 0.156 54.144 54.000 -0.020 0.000 0.879 557 D CB 0.799 41.590 40.800 -0.015 0.000 1.057 557 D HN 0.279 nan 8.370 nan 0.000 0.491 558 M N 1.837 121.431 119.600 -0.009 0.000 2.549 558 M HA -0.071 4.409 4.480 -0.000 0.000 0.260 558 M C 0.506 176.818 176.300 0.021 0.000 1.076 558 M CA 0.753 56.068 55.300 0.025 0.000 1.090 558 M CB 0.226 32.900 32.600 0.123 0.000 1.418 558 M HN 0.299 nan 8.290 nan 0.000 0.486 559 D N -0.292 120.116 120.400 0.013 0.000 2.339 559 D HA -0.009 4.631 4.640 -0.000 0.000 0.217 559 D C 0.884 177.180 176.300 -0.005 0.000 1.050 559 D CA 0.629 54.637 54.000 0.014 0.000 0.856 559 D CB -0.118 40.692 40.800 0.017 0.000 0.922 559 D HN 0.312 nan 8.370 nan 0.000 0.518 560 N N 0.148 118.831 118.700 -0.028 0.000 2.187 560 N HA 0.132 4.872 4.740 -0.000 0.000 0.212 560 N C -0.609 174.839 175.510 -0.103 0.000 1.152 560 N CA 0.029 53.050 53.050 -0.048 0.000 0.872 560 N CB 0.581 39.043 38.487 -0.042 0.000 1.025 560 N HN -0.035 nan 8.380 nan 0.000 0.514 561 I N 0.674 121.180 120.570 -0.106 0.000 2.465 561 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 561 I C -0.497 175.572 176.117 -0.081 0.000 1.014 561 I CA -0.726 60.470 61.300 -0.173 0.000 1.093 561 I CB 1.943 39.830 38.000 -0.188 0.000 1.267 561 I HN 0.057 nan 8.210 nan 0.000 0.431 562 S N 4.593 120.251 115.700 -0.070 0.000 2.595 562 S HA 0.726 5.195 4.470 -0.000 0.000 0.281 562 S C -0.961 173.625 174.600 -0.022 0.000 1.117 562 S CA -0.824 57.375 58.200 -0.001 0.000 0.873 562 S CB 1.991 65.219 63.200 0.047 0.000 1.108 562 S HN 0.216 nan 8.310 nan 0.000 0.477 563 V N 2.110 122.025 119.914 0.001 0.000 2.407 563 V HA 0.684 4.804 4.120 -0.000 0.000 0.278 563 V C 0.076 176.184 176.094 0.023 0.000 1.037 563 V CA -0.368 61.942 62.300 0.017 0.000 0.900 563 V CB 0.662 32.452 31.823 -0.055 0.000 0.983 563 V HN 0.989 nan 8.190 nan 0.000 0.459 564 V N 1.548 121.510 119.914 0.079 0.000 3.040 564 V HA 0.814 4.934 4.120 -0.000 0.000 0.312 564 V C 0.074 176.296 176.094 0.214 0.000 1.115 564 V CA -0.685 61.662 62.300 0.079 0.000 0.998 564 V CB 1.889 33.657 31.823 -0.091 0.000 1.042 564 V HN 0.831 nan 8.190 nan 0.000 0.433 565 T N -0.764 113.889 114.554 0.166 0.000 2.882 565 T HA 0.455 4.804 4.350 -0.000 0.000 0.287 565 T C -1.813 172.919 174.700 0.053 0.000 1.014 565 T CA -1.244 60.880 62.100 0.040 0.000 1.049 565 T CB 1.193 70.050 68.868 -0.019 0.000 1.001 565 T HN 0.562 nan 8.240 nan 0.000 0.525 566 P HA -0.103 nan 4.420 nan 0.000 0.215 566 P C 1.615 178.957 177.300 0.070 0.000 1.157 566 P CA 1.183 64.326 63.100 0.071 0.000 0.868 566 P CB 0.057 31.757 31.700 -0.001 0.000 0.788 567 K N -0.250 120.161 120.400 0.018 0.000 2.032 567 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 567 K C 2.323 178.944 176.600 0.035 0.000 1.048 567 K CA 1.573 57.869 56.287 0.016 0.000 0.927 567 K CB -0.248 32.249 32.500 -0.006 0.000 0.712 567 K HN -0.223 nan 8.250 nan 0.000 0.441 568 R N 0.308 120.833 120.500 0.041 0.000 2.092 568 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 568 R C 2.068 178.408 176.300 0.067 0.000 1.119 568 R CA 2.022 58.143 56.100 0.034 0.000 0.970 568 R CB -0.834 29.477 30.300 0.018 0.000 0.864 568 R HN 0.532 nan 8.270 nan 0.000 0.440 569 H N -0.673 118.386 119.070 -0.019 0.000 2.321 569 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 569 H C 1.882 177.253 175.328 0.072 0.000 1.087 569 H CA 1.766 57.814 56.048 -0.001 0.000 1.319 569 H CB 0.045 29.851 29.762 0.073 0.000 1.379 569 H HN 0.194 nan 8.280 nan 0.000 0.501 570 I N 0.690 121.320 120.570 0.101 0.000 2.286 570 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 570 I C 1.903 178.049 176.117 0.049 0.000 1.115 570 I CA 1.108 62.426 61.300 0.030 0.000 1.392 570 I CB -0.185 37.818 38.000 0.006 0.000 1.065 570 I HN 0.338 nan 8.210 nan 0.000 0.418 571 D N 0.950 121.372 120.400 0.037 0.000 2.117 571 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 571 D C 2.269 178.571 176.300 0.002 0.000 0.982 571 D CA 1.240 55.250 54.000 0.017 0.000 0.828 571 D CB -0.159 40.645 40.800 0.006 0.000 0.967 571 D HN 0.295 nan 8.370 nan 0.000 0.464 572 I N 0.768 121.320 120.570 -0.030 0.000 2.151 572 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 572 I C 2.246 178.294 176.117 -0.115 0.000 1.080 572 I CA 1.224 62.449 61.300 -0.124 0.000 1.339 572 I CB -0.309 37.497 38.000 -0.323 0.000 1.039 572 I HN 0.167 nan 8.210 nan 0.000 0.409 573 H N 0.906 119.981 119.070 0.009 0.000 2.524 573 H HA -0.042 4.514 4.556 -0.000 0.000 0.282 573 H C 1.843 177.174 175.328 0.006 0.000 1.016 573 H CA 0.947 57.010 56.048 0.024 0.000 1.270 573 H CB -0.037 29.721 29.762 -0.007 0.000 1.394 573 H HN 0.485 nan 8.280 nan 0.000 0.568 574 R N -0.133 120.421 120.500 0.091 0.000 2.359 574 R HA 0.175 4.515 4.340 -0.000 0.000 0.231 574 R C 0.702 177.019 176.300 0.028 0.000 0.913 574 R CA 0.608 56.739 56.100 0.052 0.000 1.075 574 R CB 0.370 30.691 30.300 0.034 0.000 1.087 574 R HN 0.149 nan 8.270 nan 0.000 0.515 575 G N 1.274 110.086 108.800 0.019 0.000 2.140 575 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.211 575 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.211 575 G C -0.460 174.441 174.900 0.001 0.000 1.013 575 G CA -0.154 44.950 45.100 0.008 0.000 0.705 575 G HN 0.240 nan 8.290 nan 0.000 0.508 576 K N 0.000 120.398 120.400 -0.003 0.000 2.780 576 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 576 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 576 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543