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 2jb0_1_B DATA FIRST_RESID 449 DATA SEQUENCE KPGKATGKGK PVNNKWLNNA GKDLGSPVPD RIANKLRDKE FKSFDDFRKK DATA SEQUENCE FWEEVSKDPE LSKQFSRNNN DRMKVGKAPK TRTQDVSGKR TSFELHHEKP DATA SEQUENCE ISXXGGVYDM DNISVVTPKR HIDI 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 449 K HA 0.000 nan 4.320 nan 0.000 0.191 449 K C 0.000 176.752 176.600 0.253 0.000 0.988 449 K CA 0.000 56.381 56.287 0.156 0.000 0.838 449 K CB 0.000 32.563 32.500 0.105 0.000 1.064 450 P HA 0.286 nan 4.420 nan 0.000 0.271 450 P C -0.304 176.967 177.300 -0.048 0.000 1.244 450 P CA 0.034 63.209 63.100 0.125 0.000 0.793 450 P CB 0.826 32.561 31.700 0.058 0.000 0.984 451 G N -0.372 108.198 108.800 -0.384 0.000 2.321 451 G HA2 0.370 4.329 3.960 -0.001 0.000 0.296 451 G HA3 0.370 4.329 3.960 -0.001 0.000 0.296 451 G C -1.896 172.616 174.900 -0.645 0.000 1.287 451 G CA -0.736 44.018 45.100 -0.577 0.000 0.846 451 G HN 0.447 nan 8.290 nan 0.000 0.508 452 K N -0.148 119.998 120.400 -0.424 0.000 2.316 452 K HA 0.705 5.024 4.320 -0.001 0.000 0.251 452 K C -0.119 176.485 176.600 0.008 0.000 0.934 452 K CA -0.581 55.597 56.287 -0.182 0.000 0.802 452 K CB 2.573 35.011 32.500 -0.104 0.000 1.171 452 K HN 0.807 nan 8.250 nan 0.000 0.426 453 A N 1.694 124.657 122.820 0.239 0.000 2.440 453 A HA 0.369 4.689 4.320 -0.001 0.000 0.251 453 A C 0.185 177.882 177.584 0.189 0.000 1.089 453 A CA 0.070 52.308 52.037 0.336 0.000 0.779 453 A CB -0.017 19.345 19.000 0.604 0.000 1.022 453 A HN 0.755 nan 8.150 nan 0.000 0.492 454 T N -0.722 113.918 114.554 0.144 0.000 2.883 454 T HA 0.884 5.233 4.350 -0.001 0.000 0.296 454 T C -0.050 174.698 174.700 0.080 0.000 1.117 454 T CA -0.040 62.116 62.100 0.093 0.000 1.006 454 T CB 1.533 70.439 68.868 0.063 0.000 1.191 454 T HN 2.599 nan 8.240 nan 0.000 0.508 455 G N 0.490 109.327 108.800 0.062 0.000 2.381 455 G HA2 0.160 4.119 3.960 -0.001 0.000 0.672 455 G HA3 0.160 4.119 3.960 -0.001 0.000 0.672 455 G C -0.332 174.600 174.900 0.053 0.000 1.324 455 G CA 0.000 45.131 45.100 0.051 0.000 0.975 455 G HN 0.949 nan 8.290 nan 0.000 0.593 456 K N -0.428 119.997 120.400 0.042 0.000 2.464 456 K HA 0.478 4.797 4.320 -0.001 0.000 0.206 456 K C 1.432 178.053 176.600 0.036 0.000 1.186 456 K CA 1.478 57.786 56.287 0.036 0.000 0.990 456 K CB 0.178 32.693 32.500 0.025 0.000 1.003 456 K HN 2.491 nan 8.250 nan 0.000 0.562 457 G N 1.634 110.459 108.800 0.043 0.000 2.601 457 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.252 457 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.252 457 G C -1.054 173.868 174.900 0.036 0.000 1.294 457 G CA -0.037 45.091 45.100 0.047 0.000 0.912 457 G HN 0.249 nan 8.290 nan 0.000 0.574 458 K N 0.623 121.045 120.400 0.035 0.000 2.536 458 K HA 0.511 4.831 4.320 -0.001 0.000 0.269 458 K C -2.767 173.838 176.600 0.008 0.000 0.965 458 K CA -1.587 54.718 56.287 0.030 0.000 0.860 458 K CB 3.212 35.743 32.500 0.052 0.000 1.423 458 K HN 0.475 nan 8.250 nan 0.000 0.438 459 P HA 0.073 nan 4.420 nan 0.000 0.275 459 P C -0.573 176.728 177.300 0.001 0.000 1.227 459 P CA -0.351 62.741 63.100 -0.014 0.000 0.781 459 P CB 0.940 32.637 31.700 -0.006 0.000 0.906 460 V N 0.046 119.943 119.914 -0.028 0.000 3.001 460 V HA 0.595 4.715 4.120 -0.001 0.000 0.314 460 V C 0.015 176.118 176.094 0.016 0.000 1.099 460 V CA -1.105 61.205 62.300 0.017 0.000 0.989 460 V CB 1.571 33.379 31.823 -0.025 0.000 1.040 460 V HN 0.610 nan 8.190 nan 0.000 0.434 461 N N 1.640 120.376 118.700 0.061 0.000 2.531 461 N HA 0.260 4.999 4.740 -0.001 0.000 0.301 461 N C 0.267 175.807 175.510 0.050 0.000 1.310 461 N CA -0.152 52.924 53.050 0.043 0.000 0.949 461 N CB -0.411 38.103 38.487 0.046 0.000 1.111 461 N HN 0.838 nan 8.380 nan 0.000 0.565 462 N N -1.872 116.848 118.700 0.033 0.000 2.362 462 N HA 0.097 4.836 4.740 -0.001 0.000 0.211 462 N C -0.635 174.889 175.510 0.024 0.000 1.170 462 N CA 0.027 53.092 53.050 0.024 0.000 0.828 462 N CB 0.195 38.685 38.487 0.006 0.000 1.034 462 N HN 0.324 nan 8.380 nan 0.000 0.475 463 K N -0.554 119.880 120.400 0.057 0.000 3.054 463 K HA 0.043 4.362 4.320 -0.001 0.000 0.203 463 K C -0.152 176.507 176.600 0.099 0.000 1.126 463 K CA -0.520 55.790 56.287 0.037 0.000 1.023 463 K CB -0.517 31.994 32.500 0.019 0.000 0.722 463 K HN 0.136 nan 8.250 nan 0.000 0.441 464 W N 1.662 122.927 121.300 -0.059 0.000 2.280 464 W HA -0.251 4.409 4.660 -0.001 0.000 0.332 464 W C 0.769 177.271 176.519 -0.028 0.000 1.300 464 W CA 1.849 59.178 57.345 -0.027 0.000 1.274 464 W CB -0.297 29.164 29.460 0.002 0.000 1.141 464 W HN 0.177 nan 8.180 nan 0.000 0.474 465 L N 1.197 122.247 121.223 -0.289 0.000 2.629 465 L HA 0.040 4.379 4.340 -0.001 0.000 0.230 465 L C 1.456 178.215 176.870 -0.186 0.000 1.151 465 L CA 0.062 54.610 54.840 -0.487 0.000 0.924 465 L CB -0.932 40.680 42.059 -0.746 0.000 1.137 465 L HN -0.013 nan 8.230 nan 0.000 0.457 466 N N 1.414 120.062 118.700 -0.087 0.000 2.272 466 N HA -0.155 4.585 4.740 -0.001 0.000 0.185 466 N C 1.184 176.688 175.510 -0.009 0.000 1.014 466 N CA 1.026 54.061 53.050 -0.026 0.000 0.870 466 N CB -0.087 38.395 38.487 -0.008 0.000 0.975 466 N HN 0.477 nan 8.380 nan 0.000 0.433 467 N N -0.696 117.990 118.700 -0.025 0.000 2.389 467 N HA 0.204 4.944 4.740 -0.001 0.000 0.260 467 N C 0.390 175.893 175.510 -0.011 0.000 1.191 467 N CA -0.069 52.977 53.050 -0.006 0.000 0.885 467 N CB 0.313 38.803 38.487 0.005 0.000 1.162 467 N HN 0.006 nan 8.380 nan 0.000 0.512 468 A N 0.088 122.901 122.820 -0.012 0.000 2.119 468 A HA 0.184 4.503 4.320 -0.001 0.000 0.217 468 A C 1.837 179.458 177.584 0.061 0.000 1.153 468 A CA 1.067 53.114 52.037 0.016 0.000 0.692 468 A CB -0.531 18.515 19.000 0.077 0.000 0.799 468 A HN 0.408 nan 8.150 nan 0.000 0.458 469 G N -0.567 108.267 108.800 0.056 0.000 3.434 469 G HA2 0.371 4.330 3.960 -0.001 0.000 0.258 469 G HA3 0.371 4.330 3.960 -0.001 0.000 0.258 469 G C 0.227 175.138 174.900 0.019 0.000 1.128 469 G CA -0.276 44.847 45.100 0.038 0.000 0.792 469 G HN 0.418 nan 8.290 nan 0.000 0.539 470 K N 0.718 121.127 120.400 0.014 0.000 2.422 470 K HA 0.391 4.710 4.320 -0.001 0.000 0.251 470 K C -0.407 176.198 176.600 0.009 0.000 0.933 470 K CA -0.901 55.392 56.287 0.010 0.000 0.798 470 K CB 2.226 34.733 32.500 0.012 0.000 1.238 470 K HN -0.068 nan 8.250 nan 0.000 0.428 471 D N 0.239 120.644 120.400 0.008 0.000 3.574 471 D HA -0.284 4.356 4.640 -0.001 0.000 0.153 471 D C 0.653 176.960 176.300 0.011 0.000 0.965 471 D CA 1.123 55.130 54.000 0.012 0.000 1.047 471 D CB -0.319 40.492 40.800 0.019 0.000 0.492 471 D HN 0.322 nan 8.370 nan 0.000 0.492 472 L N 2.057 123.297 121.223 0.028 0.000 2.611 472 L HA 0.282 4.621 4.340 -0.001 0.000 0.229 472 L C 1.631 178.525 176.870 0.039 0.000 1.137 472 L CA 1.420 56.290 54.840 0.051 0.000 0.901 472 L CB -1.105 41.001 42.059 0.078 0.000 1.098 472 L HN 0.748 nan 8.230 nan 0.000 0.456 473 G N -0.067 108.743 108.800 0.016 0.000 2.632 473 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.224 473 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.224 473 G C -0.213 174.687 174.900 0.001 0.000 1.341 473 G CA -0.327 44.773 45.100 0.001 0.000 0.880 473 G HN 0.246 nan 8.290 nan 0.000 0.566 474 S N 3.137 118.808 115.700 -0.048 0.000 2.562 474 S HA 0.683 5.152 4.470 -0.001 0.000 0.275 474 S C -1.714 172.954 174.600 0.114 0.000 1.281 474 S CA -0.293 57.890 58.200 -0.028 0.000 1.045 474 S CB 1.938 64.935 63.200 -0.338 0.000 0.962 474 S HN 0.776 nan 8.310 nan 0.000 0.503 475 P HA 0.239 nan 4.420 nan 0.000 0.278 475 P C -0.775 176.766 177.300 0.403 0.000 1.266 475 P CA -0.547 62.699 63.100 0.244 0.000 0.807 475 P CB 0.566 32.370 31.700 0.173 0.000 1.094 476 V N 3.032 123.095 119.914 0.247 0.000 2.479 476 V HA 0.084 4.204 4.120 -0.001 0.000 0.281 476 V C -1.889 174.277 176.094 0.121 0.000 1.031 476 V CA -1.140 61.314 62.300 0.256 0.000 1.038 476 V CB -0.122 31.801 31.823 0.167 0.000 0.981 476 V HN 0.552 nan 8.190 nan 0.000 0.478 477 P HA 0.023 nan 4.420 nan 0.000 0.265 477 P C 0.334 177.576 177.300 -0.097 0.000 1.193 477 P CA -0.036 62.935 63.100 -0.215 0.000 0.765 477 P CB 0.473 31.852 31.700 -0.534 0.000 0.823 478 D N 4.022 124.381 120.400 -0.069 0.000 2.178 478 D HA -0.193 4.446 4.640 -0.001 0.000 0.201 478 D C 1.340 177.612 176.300 -0.046 0.000 0.980 478 D CA 1.544 55.524 54.000 -0.033 0.000 0.842 478 D CB -0.464 40.323 40.800 -0.022 0.000 0.948 478 D HN 0.323 nan 8.370 nan 0.000 0.472 479 R N -0.264 120.185 120.500 -0.087 0.000 2.115 479 R HA 0.020 4.360 4.340 -0.001 0.000 0.230 479 R C 2.146 178.393 176.300 -0.088 0.000 1.111 479 R CA 0.600 56.649 56.100 -0.085 0.000 0.976 479 R CB -0.071 30.163 30.300 -0.109 0.000 0.870 479 R HN 0.250 nan 8.270 nan 0.000 0.445 480 I N 0.519 121.016 120.570 -0.121 0.000 2.286 480 I HA -0.126 4.044 4.170 -0.001 0.000 0.245 480 I C 2.485 178.600 176.117 -0.003 0.000 1.104 480 I CA 1.005 62.236 61.300 -0.114 0.000 1.397 480 I CB -1.326 36.556 38.000 -0.197 0.000 1.072 480 I HN 0.087 nan 8.210 nan 0.000 0.417 481 A N 1.155 123.995 122.820 0.034 0.000 1.933 481 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 481 A C 2.116 179.741 177.584 0.069 0.000 1.175 481 A CA 2.062 54.152 52.037 0.087 0.000 0.628 481 A CB -1.177 17.869 19.000 0.076 0.000 0.814 481 A HN 0.525 nan 8.150 nan 0.000 0.444 482 N N -0.596 118.121 118.700 0.029 0.000 2.205 482 N HA -0.139 4.600 4.740 -0.001 0.000 0.186 482 N C 1.479 177.005 175.510 0.027 0.000 1.015 482 N CA 1.156 54.219 53.050 0.021 0.000 0.862 482 N CB -0.020 38.466 38.487 -0.001 0.000 0.986 482 N HN 0.300 nan 8.380 nan 0.000 0.429 483 K N 0.585 120.997 120.400 0.021 0.000 2.243 483 K HA 0.080 4.399 4.320 -0.001 0.000 0.201 483 K C 1.667 178.311 176.600 0.073 0.000 1.051 483 K CA 0.503 56.804 56.287 0.024 0.000 0.970 483 K CB 0.127 32.622 32.500 -0.010 0.000 0.755 483 K HN 0.287 nan 8.250 nan 0.000 0.465 484 L N 0.202 121.500 121.223 0.125 0.000 2.463 484 L HA 0.140 4.480 4.340 -0.001 0.000 0.219 484 L C 1.261 178.285 176.870 0.257 0.000 1.088 484 L CA -0.201 54.789 54.840 0.251 0.000 0.849 484 L CB -0.000 42.255 42.059 0.327 0.000 1.012 484 L HN 0.036 nan 8.230 nan 0.000 0.468 485 R N 1.482 122.083 120.500 0.168 0.000 2.583 485 R HA -0.115 4.225 4.340 -0.001 0.000 0.274 485 R C -0.033 176.319 176.300 0.086 0.000 0.998 485 R CA 0.671 56.850 56.100 0.131 0.000 1.081 485 R CB 0.166 30.517 30.300 0.084 0.000 0.940 485 R HN 0.209 nan 8.270 nan 0.000 0.413 486 D N 1.022 121.465 120.400 0.071 0.000 3.079 486 D HA -0.172 4.467 4.640 -0.001 0.000 0.214 486 D C -0.886 175.393 176.300 -0.035 0.000 1.145 486 D CA 1.306 55.315 54.000 0.015 0.000 0.958 486 D CB -0.513 40.289 40.800 0.003 0.000 1.117 486 D HN 0.588 nan 8.370 nan 0.000 0.416 487 K N 0.982 121.358 120.400 -0.039 0.000 2.130 487 K HA 0.332 4.651 4.320 -0.001 0.000 0.268 487 K C 0.679 176.999 176.600 -0.467 0.000 0.983 487 K CA -0.547 55.593 56.287 -0.246 0.000 0.893 487 K CB 1.483 33.813 32.500 -0.283 0.000 1.066 487 K HN 0.164 nan 8.250 nan 0.000 0.450 488 E N 2.518 122.395 120.200 -0.539 0.000 2.266 488 E HA 0.352 4.702 4.350 -0.001 0.000 0.277 488 E C -0.996 175.181 176.600 -0.705 0.000 1.018 488 E CA -0.521 55.590 56.400 -0.482 0.000 0.840 488 E CB 0.699 30.244 29.700 -0.258 0.000 1.082 488 E HN 0.201 nan 8.360 nan 0.000 0.395 489 F N 1.291 121.217 119.950 -0.040 0.000 2.565 489 F HA 0.292 4.818 4.527 -0.001 0.000 0.313 489 F C 0.820 176.684 175.800 0.107 0.000 1.091 489 F CA -1.152 56.912 58.000 0.107 0.000 0.915 489 F CB 1.972 41.179 39.000 0.345 0.000 1.208 489 F HN 0.334 nan 8.300 nan 0.000 0.453 490 K N 0.513 121.098 120.400 0.310 0.000 2.211 490 K HA 0.055 4.374 4.320 -0.001 0.000 0.203 490 K C 0.163 176.941 176.600 0.297 0.000 1.050 490 K CA 0.852 57.274 56.287 0.225 0.000 0.945 490 K CB -0.016 32.583 32.500 0.165 0.000 0.732 490 K HN 0.652 nan 8.250 nan 0.000 0.451 491 S N -2.472 113.469 115.700 0.403 0.000 2.643 491 S HA 0.257 4.727 4.470 -0.001 0.000 0.270 491 S C 0.201 175.039 174.600 0.397 0.000 1.166 491 S CA -0.934 57.500 58.200 0.390 0.000 0.815 491 S CB 0.016 63.362 63.200 0.243 0.000 1.139 491 S HN -0.035 nan 8.310 nan 0.000 0.472 492 F N 1.438 121.420 119.950 0.054 0.000 2.234 492 F HA 0.027 4.553 4.527 -0.001 0.000 0.299 492 F C 1.960 177.814 175.800 0.090 0.000 1.087 492 F CA 1.829 59.775 58.000 -0.091 0.000 1.340 492 F CB -0.354 38.551 39.000 -0.158 0.000 1.031 492 F HN 0.781 nan 8.300 nan 0.000 0.500 493 D N 0.146 120.607 120.400 0.101 0.000 2.117 493 D HA -0.221 4.419 4.640 -0.001 0.000 0.197 493 D C 1.766 178.065 176.300 -0.000 0.000 0.987 493 D CA 1.614 55.634 54.000 0.034 0.000 0.829 493 D CB -0.271 40.594 40.800 0.107 0.000 0.961 493 D HN 0.337 nan 8.370 nan 0.000 0.460 494 D N -0.448 120.006 120.400 0.089 0.000 2.144 494 D HA -0.175 4.464 4.640 -0.001 0.000 0.199 494 D C 1.972 178.257 176.300 -0.026 0.000 0.984 494 D CA 0.523 54.603 54.000 0.133 0.000 0.834 494 D CB -0.389 40.592 40.800 0.302 0.000 0.955 494 D HN 0.186 nan 8.370 nan 0.000 0.465 495 F N 1.021 120.735 119.950 -0.394 0.000 2.113 495 F HA -0.018 4.508 4.527 -0.001 0.000 0.297 495 F C 2.483 177.913 175.800 -0.616 0.000 1.103 495 F CA 1.420 58.872 58.000 -0.913 0.000 1.248 495 F CB -0.327 38.152 39.000 -0.869 0.000 0.999 495 F HN -0.186 nan 8.300 nan 0.000 0.475 496 R N 0.697 120.850 120.500 -0.580 0.000 2.091 496 R HA -0.216 4.123 4.340 -0.001 0.000 0.238 496 R C 2.461 178.679 176.300 -0.137 0.000 1.136 496 R CA 2.011 57.849 56.100 -0.436 0.000 0.959 496 R CB -0.378 29.771 30.300 -0.252 0.000 0.856 496 R HN 0.348 nan 8.270 nan 0.000 0.437 497 K N 0.122 120.476 120.400 -0.076 0.000 2.025 497 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 497 K C 1.973 178.564 176.600 -0.015 0.000 1.049 497 K CA 1.256 57.566 56.287 0.039 0.000 0.933 497 K CB 0.017 32.543 32.500 0.044 0.000 0.714 497 K HN -0.077 nan 8.250 nan 0.000 0.438 498 K N 0.369 120.699 120.400 -0.115 0.000 2.148 498 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 498 K C 1.978 178.451 176.600 -0.211 0.000 1.050 498 K CA 1.001 57.235 56.287 -0.089 0.000 0.942 498 K CB -0.356 32.172 32.500 0.047 0.000 0.724 498 K HN 0.160 nan 8.250 nan 0.000 0.446 499 F N 0.013 119.577 119.950 -0.643 0.000 2.046 499 F HA -0.240 4.286 4.527 -0.001 0.000 0.297 499 F C 1.922 177.409 175.800 -0.522 0.000 1.123 499 F CA 1.887 59.420 58.000 -0.777 0.000 1.199 499 F CB -0.803 37.477 39.000 -1.199 0.000 0.972 499 F HN 0.047 nan 8.300 nan 0.000 0.474 500 W N 1.017 122.167 121.300 -0.250 0.000 2.342 500 W HA -0.140 4.520 4.660 -0.001 0.000 0.297 500 W C 2.440 178.793 176.519 -0.275 0.000 1.213 500 W CA 1.330 58.492 57.345 -0.305 0.000 1.251 500 W CB -0.558 28.831 29.460 -0.118 0.000 1.136 500 W HN 0.107 nan 8.180 nan 0.000 0.526 501 E N 0.150 120.348 120.200 -0.003 0.000 2.110 501 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 501 E C 1.946 178.486 176.600 -0.099 0.000 0.988 501 E CA 1.106 57.486 56.400 -0.032 0.000 0.804 501 E CB -0.241 29.452 29.700 -0.013 0.000 0.745 501 E HN 0.269 nan 8.360 nan 0.000 0.458 502 E N 0.518 120.610 120.200 -0.180 0.000 2.106 502 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 502 E C 2.322 178.774 176.600 -0.246 0.000 0.984 502 E CA 0.571 56.850 56.400 -0.201 0.000 0.806 502 E CB -0.150 29.411 29.700 -0.231 0.000 0.750 502 E HN 0.117 nan 8.360 nan 0.000 0.458 503 V N 1.920 121.619 119.914 -0.359 0.000 2.392 503 V HA -0.257 3.863 4.120 -0.001 0.000 0.249 503 V C 2.583 178.592 176.094 -0.142 0.000 1.059 503 V CA 2.017 64.130 62.300 -0.311 0.000 1.051 503 V CB -0.776 30.854 31.823 -0.322 0.000 0.658 503 V HN 0.332 nan 8.190 nan 0.000 0.455 504 S N -0.192 115.447 115.700 -0.102 0.000 2.447 504 S HA -0.165 4.304 4.470 -0.001 0.000 0.233 504 S C 1.776 176.350 174.600 -0.043 0.000 1.006 504 S CA 1.147 59.313 58.200 -0.055 0.000 0.957 504 S CB -0.351 62.823 63.200 -0.043 0.000 0.773 504 S HN 0.673 nan 8.310 nan 0.000 0.507 505 K N 0.711 121.073 120.400 -0.064 0.000 2.379 505 K HA 0.145 4.464 4.320 -0.001 0.000 0.194 505 K C 0.058 176.626 176.600 -0.053 0.000 1.031 505 K CA 0.250 56.507 56.287 -0.051 0.000 1.037 505 K CB 0.025 32.493 32.500 -0.054 0.000 0.824 505 K HN 0.327 nan 8.250 nan 0.000 0.516 506 D N 1.613 121.969 120.400 -0.073 0.000 2.365 506 D HA 0.084 4.723 4.640 -0.001 0.000 0.237 506 D C -2.029 174.248 176.300 -0.038 0.000 1.190 506 D CA -2.365 51.591 54.000 -0.074 0.000 0.867 506 D CB 1.600 42.324 40.800 -0.126 0.000 1.050 506 D HN -0.152 nan 8.370 nan 0.000 0.491 507 P HA -0.148 nan 4.420 nan 0.000 0.216 507 P C 0.727 178.028 177.300 0.002 0.000 1.150 507 P CA 1.194 64.290 63.100 -0.005 0.000 0.843 507 P CB 0.343 32.038 31.700 -0.009 0.000 0.787 508 E N -1.114 119.075 120.200 -0.018 0.000 2.208 508 E HA -0.065 4.284 4.350 -0.001 0.000 0.193 508 E C 1.823 178.423 176.600 -0.000 0.000 0.988 508 E CA 0.738 57.127 56.400 -0.018 0.000 0.828 508 E CB -0.348 29.326 29.700 -0.043 0.000 0.763 508 E HN 0.301 nan 8.360 nan 0.000 0.478 509 L N 0.308 121.534 121.223 0.004 0.000 2.286 509 L HA -0.022 4.317 4.340 -0.001 0.000 0.203 509 L C 2.604 179.635 176.870 0.268 0.000 1.068 509 L CA 0.700 55.594 54.840 0.091 0.000 0.811 509 L CB -0.259 41.783 42.059 -0.029 0.000 0.989 509 L HN 0.121 nan 8.230 nan 0.000 0.467 510 S N 1.094 116.902 115.700 0.179 0.000 2.399 510 S HA -0.243 4.227 4.470 -0.001 0.000 0.231 510 S C 1.881 176.620 174.600 0.232 0.000 1.022 510 S CA 1.406 59.742 58.200 0.228 0.000 0.983 510 S CB -0.502 62.756 63.200 0.096 0.000 0.803 510 S HN 0.543 nan 8.310 nan 0.000 0.480 511 K N 0.991 121.470 120.400 0.132 0.000 2.442 511 K HA -0.018 4.301 4.320 -0.001 0.000 0.198 511 K C 1.747 178.379 176.600 0.053 0.000 1.042 511 K CA 1.093 57.429 56.287 0.081 0.000 0.958 511 K CB -0.308 32.217 32.500 0.041 0.000 0.766 511 K HN 0.475 nan 8.250 nan 0.000 0.474 512 Q N -0.026 119.799 119.800 0.042 0.000 2.403 512 Q HA 0.143 4.482 4.340 -0.001 0.000 0.203 512 Q C -0.617 175.121 176.000 -0.436 0.000 0.932 512 Q CA 0.192 55.883 55.803 -0.186 0.000 0.945 512 Q CB 0.114 28.692 28.738 -0.267 0.000 1.045 512 Q HN 0.205 nan 8.270 nan 0.000 0.511 513 F N -0.240 119.752 119.950 0.071 0.000 2.579 513 F HA 0.279 4.805 4.527 -0.001 0.000 0.324 513 F C 0.667 176.493 175.800 0.043 0.000 1.058 513 F CA -1.259 56.781 58.000 0.066 0.000 0.944 513 F CB 1.327 40.374 39.000 0.077 0.000 1.245 513 F HN -0.189 nan 8.300 nan 0.000 0.477 514 S N 0.846 116.681 115.700 0.225 0.000 2.634 514 S HA 0.345 4.815 4.470 -0.001 0.000 0.261 514 S C 1.106 175.775 174.600 0.115 0.000 1.271 514 S CA -0.656 57.620 58.200 0.126 0.000 0.985 514 S CB 0.923 64.179 63.200 0.095 0.000 0.968 514 S HN 0.713 nan 8.310 nan 0.000 0.568 515 R N 0.785 121.327 120.500 0.071 0.000 2.081 515 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 515 R C 1.951 178.275 176.300 0.039 0.000 1.131 515 R CA 1.880 58.011 56.100 0.051 0.000 0.960 515 R CB -0.761 29.560 30.300 0.034 0.000 0.856 515 R HN 0.680 nan 8.270 nan 0.000 0.436 516 N N 0.402 119.124 118.700 0.037 0.000 2.142 516 N HA -0.115 4.624 4.740 -0.001 0.000 0.186 516 N C 1.433 176.950 175.510 0.012 0.000 1.023 516 N CA 0.997 54.059 53.050 0.019 0.000 0.852 516 N CB -0.162 38.335 38.487 0.015 0.000 0.998 516 N HN 0.134 nan 8.380 nan 0.000 0.424 517 N N 0.447 119.172 118.700 0.043 0.000 2.244 517 N HA -0.031 4.709 4.740 -0.001 0.000 0.183 517 N C 1.069 176.550 175.510 -0.049 0.000 1.016 517 N CA 0.715 53.773 53.050 0.014 0.000 0.866 517 N CB -0.329 38.237 38.487 0.132 0.000 0.980 517 N HN 0.328 nan 8.380 nan 0.000 0.430 518 N N 0.505 119.211 118.700 0.010 0.000 2.120 518 N HA -0.102 4.638 4.740 -0.001 0.000 0.188 518 N C 0.922 176.412 175.510 -0.034 0.000 1.024 518 N CA 1.022 54.063 53.050 -0.015 0.000 0.852 518 N CB 0.053 38.563 38.487 0.039 0.000 1.003 518 N HN 0.162 nan 8.380 nan 0.000 0.424 519 D N 0.302 120.691 120.400 -0.020 0.000 2.144 519 D HA -0.095 4.545 4.640 -0.001 0.000 0.199 519 D C 1.887 178.162 176.300 -0.041 0.000 0.984 519 D CA 0.854 54.840 54.000 -0.022 0.000 0.834 519 D CB -0.050 40.742 40.800 -0.013 0.000 0.955 519 D HN 0.255 nan 8.370 nan 0.000 0.465 520 R N -0.086 120.376 120.500 -0.064 0.000 2.080 520 R HA -0.032 4.307 4.340 -0.001 0.000 0.236 520 R C 2.505 178.742 176.300 -0.106 0.000 1.137 520 R CA 1.140 57.184 56.100 -0.093 0.000 0.943 520 R CB -0.240 29.980 30.300 -0.134 0.000 0.846 520 R HN 0.233 nan 8.270 nan 0.000 0.431 521 M N 0.277 119.798 119.600 -0.132 0.000 2.175 521 M HA -0.136 4.344 4.480 -0.001 0.000 0.264 521 M C 2.185 178.476 176.300 -0.014 0.000 1.063 521 M CA 1.291 56.544 55.300 -0.078 0.000 1.119 521 M CB -0.176 32.363 32.600 -0.101 0.000 1.377 521 M HN -0.118 nan 8.290 nan 0.000 0.415 522 K N 1.141 121.523 120.400 -0.030 0.000 2.211 522 K HA -0.116 4.203 4.320 -0.001 0.000 0.204 522 K C 1.287 177.885 176.600 -0.004 0.000 1.047 522 K CA 1.313 57.591 56.287 -0.015 0.000 0.935 522 K CB -0.366 32.125 32.500 -0.015 0.000 0.728 522 K HN 0.396 nan 8.250 nan 0.000 0.452 523 V N -3.610 116.301 119.914 -0.005 0.000 3.444 523 V HA 0.455 4.575 4.120 -0.001 0.000 0.308 523 V C 0.919 177.025 176.094 0.020 0.000 1.371 523 V CA 0.309 62.612 62.300 0.004 0.000 1.141 523 V CB -0.253 31.568 31.823 -0.003 0.000 1.037 523 V HN 0.317 nan 8.190 nan 0.000 0.433 524 G N 0.365 109.189 108.800 0.040 0.000 2.175 524 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.244 524 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.244 524 G C 0.135 175.092 174.900 0.096 0.000 0.982 524 G CA 0.323 45.477 45.100 0.090 0.000 0.641 524 G HN 0.621 nan 8.290 nan 0.000 0.527 525 K N 0.570 120.961 120.400 -0.015 0.000 2.110 525 K HA 0.712 5.031 4.320 -0.001 0.000 0.263 525 K C 0.696 177.038 176.600 -0.430 0.000 0.975 525 K CA -0.049 56.164 56.287 -0.123 0.000 0.895 525 K CB 1.626 34.060 32.500 -0.109 0.000 1.060 525 K HN 0.456 nan 8.250 nan 0.000 0.448 526 A N 3.684 126.119 122.820 -0.641 0.000 2.407 526 A HA 0.268 4.587 4.320 -0.001 0.000 0.248 526 A C -2.098 175.041 177.584 -0.741 0.000 1.082 526 A CA -1.097 50.174 52.037 -1.276 0.000 0.785 526 A CB -0.366 18.238 19.000 -0.661 0.000 1.020 526 A HN 0.432 nan 8.150 nan 0.000 0.489 527 P HA 0.139 nan 4.420 nan 0.000 0.272 527 P C -0.657 176.580 177.300 -0.105 0.000 1.230 527 P CA -0.304 62.616 63.100 -0.299 0.000 0.788 527 P CB 0.552 32.120 31.700 -0.218 0.000 0.949 528 K N 1.000 121.356 120.400 -0.075 0.000 2.295 528 K HA 0.209 4.529 4.320 -0.001 0.000 0.270 528 K C 0.938 177.435 176.600 -0.173 0.000 1.011 528 K CA 0.156 56.369 56.287 -0.124 0.000 0.953 528 K CB 0.387 32.842 32.500 -0.076 0.000 0.956 528 K HN 0.563 nan 8.250 nan 0.000 0.477 529 T N -0.371 113.940 114.554 -0.406 0.000 2.849 529 T HA 0.364 4.713 4.350 -0.001 0.000 0.276 529 T C 0.530 175.098 174.700 -0.220 0.000 0.971 529 T CA -0.801 60.956 62.100 -0.572 0.000 0.949 529 T CB 0.962 69.350 68.868 -0.800 0.000 1.093 529 T HN 0.411 nan 8.240 nan 0.000 0.545 530 R N 0.173 120.587 120.500 -0.144 0.000 2.694 530 R HA 0.232 4.572 4.340 -0.001 0.000 0.268 530 R C 1.688 177.938 176.300 -0.084 0.000 1.061 530 R CA -0.062 55.999 56.100 -0.066 0.000 1.133 530 R CB 0.058 30.343 30.300 -0.026 0.000 1.020 530 R HN 0.769 nan 8.270 nan 0.000 0.475 531 T N 1.710 116.230 114.554 -0.056 0.000 2.699 531 T HA -0.256 4.094 4.350 -0.001 0.000 0.268 531 T C 1.689 176.359 174.700 -0.051 0.000 1.036 531 T CA 1.961 64.030 62.100 -0.052 0.000 1.147 531 T CB -0.128 68.719 68.868 -0.035 0.000 0.862 531 T HN 0.682 nan 8.240 nan 0.000 0.446 532 Q N 0.631 120.406 119.800 -0.041 0.000 2.364 532 Q HA -0.101 4.238 4.340 -0.001 0.000 0.207 532 Q C 0.836 176.812 176.000 -0.041 0.000 0.970 532 Q CA 1.261 57.044 55.803 -0.034 0.000 0.888 532 Q CB -0.035 28.690 28.738 -0.022 0.000 0.951 532 Q HN 0.406 nan 8.270 nan 0.000 0.469 533 D N 1.333 121.695 120.400 -0.064 0.000 2.369 533 D HA 0.088 4.727 4.640 -0.001 0.000 0.211 533 D C 0.803 177.046 176.300 -0.096 0.000 1.077 533 D CA 0.189 54.143 54.000 -0.076 0.000 0.842 533 D CB 0.842 41.582 40.800 -0.099 0.000 0.947 533 D HN 0.257 nan 8.370 nan 0.000 0.509 534 V N -1.097 118.761 119.914 -0.093 0.000 3.385 534 V HA 0.561 4.681 4.120 -0.001 0.000 0.301 534 V C 0.295 176.355 176.094 -0.056 0.000 1.082 534 V CA -0.494 61.753 62.300 -0.087 0.000 1.085 534 V CB 1.644 33.418 31.823 -0.082 0.000 1.152 534 V HN -0.039 nan 8.190 nan 0.000 0.465 535 S N 1.052 116.724 115.700 -0.047 0.000 2.446 535 S HA 0.605 5.075 4.470 -0.001 0.000 0.230 535 S C 0.106 174.688 174.600 -0.030 0.000 1.051 535 S CA 0.723 58.903 58.200 -0.033 0.000 1.113 535 S CB -0.003 63.181 63.200 -0.027 0.000 1.184 535 S HN 2.750 nan 8.310 nan 0.000 0.435 536 G N 5.080 113.863 108.800 -0.028 0.000 2.556 536 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.283 536 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.283 536 G C 0.513 175.397 174.900 -0.027 0.000 1.177 536 G CA 0.542 45.627 45.100 -0.025 0.000 0.978 536 G HN 0.713 nan 8.290 nan 0.000 0.554 537 K N 0.845 121.232 120.400 -0.022 0.000 2.432 537 K HA 0.074 4.394 4.320 -0.001 0.000 0.196 537 K C 1.166 177.751 176.600 -0.024 0.000 1.038 537 K CA 0.533 56.807 56.287 -0.021 0.000 0.986 537 K CB 0.067 32.558 32.500 -0.014 0.000 0.782 537 K HN 0.336 nan 8.250 nan 0.000 0.485 538 R N 1.498 121.982 120.500 -0.025 0.000 2.248 538 R HA 0.041 4.381 4.340 -0.001 0.000 0.337 538 R C 0.471 176.738 176.300 -0.055 0.000 1.106 538 R CA 0.147 56.232 56.100 -0.026 0.000 0.959 538 R CB 0.417 30.712 30.300 -0.010 0.000 1.075 538 R HN 0.120 nan 8.270 nan 0.000 0.480 539 T N -2.532 111.979 114.554 -0.073 0.000 3.145 539 T HA 0.120 4.470 4.350 -0.001 0.000 0.281 539 T C 0.289 174.886 174.700 -0.172 0.000 1.003 539 T CA -0.466 61.566 62.100 -0.112 0.000 0.901 539 T CB 0.309 69.125 68.868 -0.088 0.000 1.112 539 T HN 0.375 nan 8.240 nan 0.000 0.535 540 S N 0.367 115.968 115.700 -0.164 0.000 2.599 540 S HA 0.766 5.236 4.470 -0.001 0.000 0.287 540 S C -0.679 173.817 174.600 -0.175 0.000 1.105 540 S CA -0.953 57.120 58.200 -0.211 0.000 0.899 540 S CB 0.744 63.860 63.200 -0.140 0.000 1.100 540 S HN 0.105 nan 8.310 nan 0.000 0.482 541 F N 1.831 121.742 119.950 -0.065 0.000 2.607 541 F HA 0.230 4.756 4.527 -0.001 0.000 0.374 541 F C 1.263 177.137 175.800 0.123 0.000 1.104 541 F CA 0.540 58.557 58.000 0.028 0.000 1.296 541 F CB 0.236 39.268 39.000 0.053 0.000 1.085 541 F HN 0.610 nan 8.300 nan 0.000 0.584 542 E N 2.989 123.392 120.200 0.338 0.000 2.244 542 E HA 0.542 4.891 4.350 -0.001 0.000 0.266 542 E C -1.149 175.598 176.600 0.245 0.000 0.914 542 E CA -1.003 55.573 56.400 0.294 0.000 0.794 542 E CB 2.121 31.988 29.700 0.278 0.000 1.210 542 E HN 0.382 nan 8.360 nan 0.000 0.414 543 L N 2.123 123.502 121.223 0.261 0.000 2.289 543 L HA 0.381 4.720 4.340 -0.001 0.000 0.285 543 L C -0.382 176.551 176.870 0.104 0.000 1.049 543 L CA -0.629 54.310 54.840 0.164 0.000 0.804 543 L CB 0.512 42.712 42.059 0.235 0.000 1.195 543 L HN 0.538 nan 8.230 nan 0.000 0.428 544 H N 1.534 120.506 119.070 -0.165 0.000 2.529 544 H HA 0.401 4.957 4.556 -0.001 0.000 0.348 544 H C -1.086 174.110 175.328 -0.221 0.000 1.079 544 H CA -0.659 55.272 56.048 -0.196 0.000 1.198 544 H CB 0.946 30.496 29.762 -0.352 0.000 1.521 544 H HN 0.469 nan 8.280 nan 0.000 0.514 545 H N 2.981 121.626 119.070 -0.708 0.000 2.562 545 H HA 0.102 4.657 4.556 -0.001 0.000 0.314 545 H C 1.136 175.970 175.328 -0.824 0.000 1.079 545 H CA -0.064 55.611 56.048 -0.621 0.000 1.349 545 H CB 1.307 30.797 29.762 -0.454 0.000 1.432 545 H HN 0.835 nan 8.280 nan 0.000 0.479 546 E N 2.667 122.632 120.200 -0.391 0.000 2.028 546 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 546 E C 0.443 176.983 176.600 -0.100 0.000 0.988 546 E CA 0.813 57.093 56.400 -0.200 0.000 0.799 546 E CB 0.353 30.006 29.700 -0.077 0.000 0.755 546 E HN 0.206 nan 8.360 nan 0.000 0.447 547 K N 1.874 122.224 120.400 -0.084 0.000 2.347 547 K HA 0.226 4.545 4.320 -0.001 0.000 0.262 547 K C -2.461 174.092 176.600 -0.078 0.000 1.052 547 K CA -2.516 53.739 56.287 -0.055 0.000 0.946 547 K CB 1.276 33.751 32.500 -0.041 0.000 1.220 547 K HN 0.067 nan 8.250 nan 0.000 0.450 548 P HA -0.053 nan 4.420 nan 0.000 0.285 548 P C 1.456 178.679 177.300 -0.128 0.000 1.282 548 P CA -0.361 62.668 63.100 -0.118 0.000 0.778 548 P CB 0.335 31.995 31.700 -0.066 0.000 1.222 549 I N -2.894 117.590 120.570 -0.143 0.000 2.530 549 I HA -0.090 4.079 4.170 -0.001 0.000 0.257 549 I C 0.742 176.815 176.117 -0.074 0.000 1.179 549 I CA 1.153 62.382 61.300 -0.119 0.000 1.440 549 I CB -2.104 35.829 38.000 -0.111 0.000 1.087 549 I HN -0.019 nan 8.210 nan 0.000 0.440 554 G N -0.464 108.304 108.800 -0.053 0.000 2.898 554 G HA2 0.132 4.091 3.960 -0.001 0.000 0.267 554 G HA3 0.132 4.091 3.960 -0.001 0.000 0.267 554 G C 0.705 175.578 174.900 -0.046 0.000 1.061 554 G CA 0.397 45.483 45.100 -0.023 0.000 1.230 554 G HN 1.318 nan 8.290 nan 0.000 0.569 555 V N 0.580 120.442 119.914 -0.086 0.000 2.379 555 V HA -0.083 4.036 4.120 -0.001 0.000 0.245 555 V C 1.974 177.895 176.094 -0.288 0.000 1.044 555 V CA 2.127 64.269 62.300 -0.263 0.000 1.036 555 V CB -0.441 31.189 31.823 -0.321 0.000 0.664 555 V HN 0.685 nan 8.190 nan 0.000 0.453 556 Y N -0.713 119.536 120.300 -0.084 0.000 2.571 556 Y HA 0.326 4.875 4.550 -0.001 0.000 0.275 556 Y C 0.625 176.418 175.900 -0.178 0.000 1.179 556 Y CA -1.071 56.910 58.100 -0.199 0.000 1.242 556 Y CB -0.076 38.346 38.460 -0.063 0.000 1.126 556 Y HN 0.198 nan 8.280 nan 0.000 0.524 557 D N 0.688 121.078 120.400 -0.016 0.000 2.402 557 D HA 0.059 4.699 4.640 -0.001 0.000 0.235 557 D C 1.119 177.380 176.300 -0.065 0.000 1.226 557 D CA 0.211 54.203 54.000 -0.013 0.000 0.918 557 D CB 0.485 41.281 40.800 -0.006 0.000 1.043 557 D HN 0.251 nan 8.370 nan 0.000 0.506 558 M N 1.517 121.098 119.600 -0.031 0.000 2.346 558 M HA -0.133 4.347 4.480 -0.001 0.000 0.263 558 M C 0.668 176.962 176.300 -0.010 0.000 1.064 558 M CA 1.011 56.305 55.300 -0.011 0.000 1.083 558 M CB 0.062 32.719 32.600 0.094 0.000 1.399 558 M HN 0.352 nan 8.290 nan 0.000 0.435 559 D N -0.159 120.237 120.400 -0.006 0.000 2.355 559 D HA -0.039 4.600 4.640 -0.001 0.000 0.218 559 D C 0.997 177.281 176.300 -0.027 0.000 1.004 559 D CA 0.785 54.784 54.000 -0.003 0.000 0.880 559 D CB -0.207 40.598 40.800 0.008 0.000 0.911 559 D HN 0.354 nan 8.370 nan 0.000 0.528 560 N N 0.134 118.798 118.700 -0.059 0.000 2.204 560 N HA 0.119 4.859 4.740 -0.001 0.000 0.219 560 N C -0.548 174.855 175.510 -0.179 0.000 1.151 560 N CA 0.025 53.023 53.050 -0.087 0.000 0.867 560 N CB 0.496 38.947 38.487 -0.061 0.000 1.043 560 N HN -0.023 nan 8.380 nan 0.000 0.516 561 I N 0.392 120.851 120.570 -0.186 0.000 2.569 561 I HA 0.422 4.591 4.170 -0.001 0.000 0.296 561 I C -0.358 175.676 176.117 -0.138 0.000 1.028 561 I CA -0.819 60.317 61.300 -0.273 0.000 1.082 561 I CB 1.998 39.821 38.000 -0.294 0.000 1.264 561 I HN 0.060 nan 8.210 nan 0.000 0.429 562 S N 3.837 119.464 115.700 -0.122 0.000 2.638 562 S HA 0.725 5.194 4.470 -0.001 0.000 0.274 562 S C -1.126 173.464 174.600 -0.016 0.000 1.157 562 S CA -0.815 57.371 58.200 -0.023 0.000 0.826 562 S CB 1.960 65.172 63.200 0.020 0.000 1.139 562 S HN 0.232 nan 8.310 nan 0.000 0.474 563 V N 1.798 121.714 119.914 0.005 0.000 2.398 563 V HA 0.759 4.879 4.120 -0.001 0.000 0.286 563 V C -0.008 176.098 176.094 0.019 0.000 1.026 563 V CA -0.381 61.931 62.300 0.019 0.000 0.868 563 V CB 0.734 32.509 31.823 -0.080 0.000 0.982 563 V HN 1.091 nan 8.190 nan 0.000 0.443 564 V N 1.503 121.467 119.914 0.083 0.000 3.040 564 V HA 0.853 4.972 4.120 -0.001 0.000 0.312 564 V C 0.044 176.250 176.094 0.186 0.000 1.115 564 V CA -0.581 61.764 62.300 0.074 0.000 0.998 564 V CB 1.990 33.758 31.823 -0.091 0.000 1.042 564 V HN 0.855 nan 8.190 nan 0.000 0.433 565 T N -0.596 114.047 114.554 0.149 0.000 2.882 565 T HA 0.509 4.858 4.350 -0.001 0.000 0.287 565 T C -1.816 172.911 174.700 0.046 0.000 1.014 565 T CA -1.345 60.788 62.100 0.055 0.000 1.049 565 T CB 1.237 70.108 68.868 0.004 0.000 1.001 565 T HN 0.566 nan 8.240 nan 0.000 0.525 566 P HA -0.104 nan 4.420 nan 0.000 0.215 566 P C 1.779 179.102 177.300 0.038 0.000 1.157 566 P CA 1.062 64.187 63.100 0.042 0.000 0.874 566 P CB 0.084 31.773 31.700 -0.018 0.000 0.790 567 K N -0.520 119.882 120.400 0.002 0.000 2.020 567 K HA -0.194 4.125 4.320 -0.001 0.000 0.212 567 K C 2.222 178.832 176.600 0.016 0.000 1.050 567 K CA 1.550 57.837 56.287 0.000 0.000 0.929 567 K CB -0.701 31.792 32.500 -0.011 0.000 0.714 567 K HN -0.044 nan 8.250 nan 0.000 0.443 568 R N 0.526 121.041 120.500 0.025 0.000 2.092 568 R HA -0.085 4.255 4.340 -0.001 0.000 0.231 568 R C 2.088 178.414 176.300 0.043 0.000 1.119 568 R CA 1.652 57.764 56.100 0.021 0.000 0.970 568 R CB -0.749 29.558 30.300 0.012 0.000 0.864 568 R HN 0.474 nan 8.270 nan 0.000 0.440 569 H N -0.695 118.337 119.070 -0.064 0.000 2.353 569 H HA -0.040 4.515 4.556 -0.001 0.000 0.300 569 H C 1.815 177.090 175.328 -0.087 0.000 1.090 569 H CA 1.637 57.623 56.048 -0.103 0.000 1.327 569 H CB 0.084 29.818 29.762 -0.048 0.000 1.383 569 H HN 0.194 nan 8.280 nan 0.000 0.508 570 I N 0.599 121.183 120.570 0.023 0.000 2.286 570 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 570 I C 1.815 177.914 176.117 -0.029 0.000 1.115 570 I CA 1.104 62.374 61.300 -0.049 0.000 1.392 570 I CB -0.196 37.782 38.000 -0.037 0.000 1.065 570 I HN 0.303 nan 8.210 nan 0.000 0.418 571 D N 0.957 121.352 120.400 -0.009 0.000 2.144 571 D HA 0.018 4.657 4.640 -0.001 0.000 0.200 571 D C 1.206 177.500 176.300 -0.011 0.000 0.978 571 D CA 0.822 54.816 54.000 -0.010 0.000 0.833 571 D CB -0.012 40.785 40.800 -0.005 0.000 0.961 571 D HN 0.201 nan 8.370 nan 0.000 0.470 572 I N 0.000 120.561 120.570 -0.015 0.000 2.984 572 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 572 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 572 I CB 0.000 37.929 38.000 -0.117 0.000 1.214 572 I HN 0.000 nan 8.210 nan 0.000 0.494