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 7cei_1_B DATA FIRST_RESID 447 DATA SEQUENCE RNKPGKATGK GKPVNNKWLN NAGKDLGSPV PDRIANKLRD KEFKSFDDFR DATA SEQUENCE KKFWEEVSKD PELSKQFSRN NNDRMKVGKA PKTRTQDVSG KRTSFELHHE DATA SEQUENCE KPISQNGGVY DMDNISVVTP KRHIDIH 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 447 R HA 0.000 nan 4.340 nan 0.000 0.208 447 R C 0.000 176.362 176.300 0.103 0.000 0.893 447 R CA 0.000 56.160 56.100 0.099 0.000 0.921 447 R CB 0.000 30.367 30.300 0.112 0.000 0.687 448 N N 0.525 119.307 118.700 0.137 0.000 2.643 448 N HA 0.282 5.021 4.740 -0.001 0.000 0.305 448 N C -1.241 174.362 175.510 0.155 0.000 1.283 448 N CA -0.206 52.926 53.050 0.137 0.000 0.946 448 N CB 1.268 39.852 38.487 0.161 0.000 1.149 448 N HN -0.045 nan 8.380 nan 0.000 0.600 449 K N 1.148 121.645 120.400 0.162 0.000 2.123 449 K HA 0.465 4.785 4.320 -0.001 0.000 0.259 449 K C -2.119 174.611 176.600 0.216 0.000 0.960 449 K CA -1.425 54.951 56.287 0.148 0.000 0.872 449 K CB 0.515 33.071 32.500 0.094 0.000 1.079 449 K HN 0.339 nan 8.250 nan 0.000 0.440 450 P HA 0.151 nan 4.420 nan 0.000 0.273 450 P C -0.096 177.145 177.300 -0.098 0.000 1.248 450 P CA -0.143 63.009 63.100 0.088 0.000 0.817 450 P CB 0.360 32.079 31.700 0.032 0.000 0.995 451 G N -1.437 107.150 108.800 -0.355 0.000 2.320 451 G HA2 0.284 4.243 3.960 -0.001 0.000 0.297 451 G HA3 0.284 4.243 3.960 -0.001 0.000 0.297 451 G C -1.914 172.634 174.900 -0.586 0.000 1.344 451 G CA -0.771 44.007 45.100 -0.537 0.000 0.851 451 G HN 0.404 nan 8.290 nan 0.000 0.567 452 K N 0.343 120.522 120.400 -0.369 0.000 2.274 452 K HA 0.666 4.985 4.320 -0.001 0.000 0.262 452 K C 0.299 176.887 176.600 -0.020 0.000 0.961 452 K CA -0.395 55.792 56.287 -0.167 0.000 0.833 452 K CB 2.225 34.668 32.500 -0.095 0.000 1.102 452 K HN 0.875 nan 8.250 nan 0.000 0.436 453 A N 2.250 125.211 122.820 0.234 0.000 2.498 453 A HA 0.266 4.585 4.320 -0.001 0.000 0.239 453 A C 0.290 177.979 177.584 0.175 0.000 1.068 453 A CA 0.228 52.453 52.037 0.312 0.000 0.766 453 A CB -0.025 19.323 19.000 0.579 0.000 1.003 453 A HN 0.768 nan 8.150 nan 0.000 0.497 454 T N -0.880 113.746 114.554 0.120 0.000 2.923 454 T HA 0.827 5.176 4.350 -0.001 0.000 0.311 454 T C -0.324 174.413 174.700 0.062 0.000 1.183 454 T CA -0.032 62.114 62.100 0.078 0.000 1.020 454 T CB 1.585 70.480 68.868 0.045 0.000 1.165 454 T HN 2.505 nan 8.240 nan 0.000 0.482 455 G N 0.891 109.722 108.800 0.052 0.000 2.337 455 G HA2 0.306 4.265 3.960 -0.001 0.000 0.310 455 G HA3 0.306 4.265 3.960 -0.001 0.000 0.310 455 G C -0.312 174.611 174.900 0.037 0.000 1.534 455 G CA -0.070 45.053 45.100 0.038 0.000 0.982 455 G HN 0.928 nan 8.290 nan 0.000 0.672 456 K N -0.168 120.247 120.400 0.024 0.000 2.323 456 K HA 0.496 4.815 4.320 -0.001 0.000 0.197 456 K C 1.342 177.951 176.600 0.015 0.000 1.043 456 K CA 1.691 57.989 56.287 0.018 0.000 0.997 456 K CB -0.127 32.380 32.500 0.011 0.000 0.807 456 K HN 2.457 nan 8.250 nan 0.000 0.497 457 G N 0.877 109.687 108.800 0.017 0.000 2.782 457 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.228 457 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.228 457 G C -1.182 173.719 174.900 0.002 0.000 1.372 457 G CA -0.133 44.973 45.100 0.009 0.000 0.862 457 G HN 0.289 nan 8.290 nan 0.000 0.547 458 K N 0.622 121.018 120.400 -0.007 0.000 2.443 458 K HA 0.721 5.040 4.320 -0.001 0.000 0.251 458 K C -2.495 174.088 176.600 -0.029 0.000 0.972 458 K CA -1.790 54.495 56.287 -0.003 0.000 0.833 458 K CB 2.760 35.274 32.500 0.022 0.000 1.317 458 K HN 0.450 nan 8.250 nan 0.000 0.441 459 P HA 0.135 nan 4.420 nan 0.000 0.285 459 P C -1.084 176.201 177.300 -0.025 0.000 1.259 459 P CA -0.476 62.604 63.100 -0.033 0.000 0.794 459 P CB 1.094 32.784 31.700 -0.017 0.000 0.940 460 V N 0.635 120.515 119.914 -0.057 0.000 3.040 460 V HA 0.655 4.775 4.120 -0.001 0.000 0.312 460 V C -0.055 176.030 176.094 -0.014 0.000 1.115 460 V CA -1.029 61.258 62.300 -0.023 0.000 0.998 460 V CB 1.730 33.499 31.823 -0.090 0.000 1.042 460 V HN 0.585 nan 8.190 nan 0.000 0.433 461 N N 1.213 119.933 118.700 0.034 0.000 2.562 461 N HA 0.272 5.011 4.740 -0.001 0.000 0.299 461 N C 0.148 175.682 175.510 0.040 0.000 1.344 461 N CA -0.327 52.740 53.050 0.027 0.000 0.914 461 N CB -0.274 38.233 38.487 0.034 0.000 1.101 461 N HN 0.743 nan 8.380 nan 0.000 0.527 462 N N -0.885 117.835 118.700 0.034 0.000 2.327 462 N HA 0.137 4.877 4.740 -0.001 0.000 0.231 462 N C -0.549 174.979 175.510 0.030 0.000 1.130 462 N CA -0.039 53.030 53.050 0.031 0.000 0.845 462 N CB 0.297 38.791 38.487 0.011 0.000 1.073 462 N HN 0.239 nan 8.380 nan 0.000 0.496 463 K N -0.434 120.004 120.400 0.063 0.000 2.895 463 K HA 0.017 4.337 4.320 -0.001 0.000 0.200 463 K C 0.453 177.117 176.600 0.106 0.000 1.133 463 K CA -0.520 55.789 56.287 0.037 0.000 1.060 463 K CB -0.174 32.339 32.500 0.021 0.000 0.735 463 K HN 0.171 nan 8.250 nan 0.000 0.451 464 W N 2.062 123.329 121.300 -0.055 0.000 2.300 464 W HA -0.334 4.326 4.660 -0.001 0.000 0.346 464 W C 1.165 177.669 176.519 -0.025 0.000 1.405 464 W CA 2.128 59.459 57.345 -0.022 0.000 1.281 464 W CB -0.864 28.601 29.460 0.008 0.000 1.097 464 W HN 0.163 nan 8.180 nan 0.000 0.470 465 L N -0.092 120.959 121.223 -0.287 0.000 2.145 465 L HA -0.143 4.197 4.340 -0.001 0.000 0.201 465 L C 2.413 179.189 176.870 -0.157 0.000 1.075 465 L CA 0.914 55.483 54.840 -0.452 0.000 0.773 465 L CB -1.125 40.476 42.059 -0.764 0.000 0.936 465 L HN 0.065 nan 8.230 nan 0.000 0.451 466 N N 0.857 119.484 118.700 -0.122 0.000 2.036 466 N HA -0.259 4.480 4.740 -0.001 0.000 0.192 466 N C 0.676 176.182 175.510 -0.007 0.000 1.055 466 N CA 1.428 54.451 53.050 -0.045 0.000 0.897 466 N CB -0.970 37.477 38.487 -0.066 0.000 1.071 466 N HN 0.321 nan 8.380 nan 0.000 0.553 467 N N 0.162 118.861 118.700 -0.002 0.000 2.473 467 N HA 0.466 5.205 4.740 -0.001 0.000 0.291 467 N C -1.330 174.197 175.510 0.028 0.000 1.083 467 N CA -0.470 52.589 53.050 0.015 0.000 0.951 467 N CB 1.142 39.637 38.487 0.013 0.000 1.164 467 N HN 0.388 nan 8.380 nan 0.000 0.480 468 A N 1.294 124.136 122.820 0.036 0.000 2.324 468 A HA 0.516 4.835 4.320 -0.001 0.000 0.330 468 A C 0.961 178.574 177.584 0.048 0.000 1.165 468 A CA -0.590 51.478 52.037 0.052 0.000 0.813 468 A CB 1.186 20.219 19.000 0.054 0.000 1.197 468 A HN 0.816 nan 8.150 nan 0.000 0.484 469 G N 0.242 109.076 108.800 0.056 0.000 2.572 469 G HA2 0.025 3.985 3.960 -0.001 0.000 0.216 469 G HA3 0.025 3.985 3.960 -0.001 0.000 0.216 469 G C 1.098 176.023 174.900 0.041 0.000 1.133 469 G CA 0.613 45.739 45.100 0.044 0.000 0.791 469 G HN 0.613 nan 8.290 nan 0.000 0.538 470 K N -0.610 119.819 120.400 0.048 0.000 3.533 470 K HA 0.181 4.501 4.320 -0.001 0.000 0.215 470 K C 0.253 176.877 176.600 0.041 0.000 1.143 470 K CA -0.316 55.998 56.287 0.044 0.000 1.479 470 K CB 0.130 32.660 32.500 0.050 0.000 2.075 470 K HN 0.052 nan 8.250 nan 0.000 0.476 471 D N -0.067 120.361 120.400 0.047 0.000 2.494 471 D HA 0.219 4.859 4.640 -0.001 0.000 0.256 471 D C 0.543 176.871 176.300 0.048 0.000 1.197 471 D CA -0.175 53.851 54.000 0.044 0.000 1.096 471 D CB 0.917 41.743 40.800 0.045 0.000 1.191 471 D HN -0.007 nan 8.370 nan 0.000 0.608 472 L N 0.389 121.642 121.223 0.051 0.000 2.741 472 L HA 0.360 4.699 4.340 -0.001 0.000 0.237 472 L C 0.695 177.608 176.870 0.071 0.000 1.178 472 L CA -0.137 54.737 54.840 0.056 0.000 0.973 472 L CB 0.908 42.997 42.059 0.051 0.000 1.255 472 L HN 0.166 nan 8.230 nan 0.000 0.498 473 G N -1.200 107.643 108.800 0.071 0.000 2.590 473 G HA2 0.543 4.502 3.960 -0.001 0.000 0.310 473 G HA3 0.543 4.502 3.960 -0.001 0.000 0.310 473 G C -0.924 174.027 174.900 0.085 0.000 1.347 473 G CA -0.201 44.948 45.100 0.082 0.000 0.963 473 G HN -0.066 nan 8.290 nan 0.000 0.494 474 S N 3.597 119.345 115.700 0.080 0.000 2.451 474 S HA 0.646 5.115 4.470 -0.001 0.000 0.301 474 S C -2.043 172.712 174.600 0.258 0.000 1.116 474 S CA -0.915 57.374 58.200 0.147 0.000 1.093 474 S CB 2.312 65.485 63.200 -0.044 0.000 1.017 474 S HN 0.607 nan 8.310 nan 0.000 0.482 475 P HA 0.224 nan 4.420 nan 0.000 0.279 475 P C -0.779 176.705 177.300 0.307 0.000 1.282 475 P CA -0.520 62.716 63.100 0.226 0.000 0.788 475 P CB 0.455 32.236 31.700 0.136 0.000 1.139 476 V N 2.061 122.055 119.914 0.134 0.000 2.405 476 V HA 0.125 4.244 4.120 -0.001 0.000 0.264 476 V C -1.953 174.129 176.094 -0.020 0.000 1.048 476 V CA -1.408 60.946 62.300 0.089 0.000 0.966 476 V CB -0.098 31.732 31.823 0.012 0.000 1.015 476 V HN 0.522 nan 8.190 nan 0.000 0.477 477 P HA -0.012 nan 4.420 nan 0.000 0.261 477 P C 0.376 177.592 177.300 -0.141 0.000 1.173 477 P CA 0.150 63.067 63.100 -0.305 0.000 0.760 477 P CB 0.421 31.771 31.700 -0.583 0.000 0.783 478 D N 3.187 123.528 120.400 -0.099 0.000 2.182 478 D HA -0.217 4.423 4.640 -0.001 0.000 0.201 478 D C 1.414 177.684 176.300 -0.051 0.000 0.986 478 D CA 1.271 55.240 54.000 -0.051 0.000 0.847 478 D CB -0.382 40.396 40.800 -0.038 0.000 0.942 478 D HN 0.292 nan 8.370 nan 0.000 0.467 479 R N -0.090 120.359 120.500 -0.085 0.000 2.120 479 R HA -0.041 4.298 4.340 -0.001 0.000 0.234 479 R C 1.921 178.183 176.300 -0.064 0.000 1.123 479 R CA 0.788 56.844 56.100 -0.073 0.000 0.975 479 R CB -0.165 30.076 30.300 -0.097 0.000 0.866 479 R HN 0.332 nan 8.270 nan 0.000 0.446 480 I N 0.336 120.855 120.570 -0.085 0.000 2.277 480 I HA -0.094 4.076 4.170 -0.001 0.000 0.243 480 I C 2.517 178.653 176.117 0.032 0.000 1.094 480 I CA 0.941 62.212 61.300 -0.048 0.000 1.393 480 I CB -1.472 36.492 38.000 -0.060 0.000 1.078 480 I HN 0.051 nan 8.210 nan 0.000 0.417 481 A N 1.295 124.140 122.820 0.041 0.000 1.978 481 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 481 A C 1.961 179.590 177.584 0.076 0.000 1.170 481 A CA 1.812 53.898 52.037 0.080 0.000 0.636 481 A CB -0.776 18.257 19.000 0.056 0.000 0.810 481 A HN 0.424 nan 8.150 nan 0.000 0.448 482 N N -0.271 118.453 118.700 0.040 0.000 2.453 482 N HA -0.065 4.675 4.740 -0.001 0.000 0.183 482 N C 1.290 176.828 175.510 0.046 0.000 1.041 482 N CA 0.953 54.024 53.050 0.035 0.000 0.900 482 N CB -0.002 38.492 38.487 0.012 0.000 0.961 482 N HN 0.415 nan 8.380 nan 0.000 0.443 483 K N 0.063 120.496 120.400 0.056 0.000 2.276 483 K HA 0.235 4.555 4.320 -0.001 0.000 0.198 483 K C 1.583 178.256 176.600 0.121 0.000 1.052 483 K CA 0.353 56.678 56.287 0.064 0.000 0.984 483 K CB 0.079 32.602 32.500 0.037 0.000 0.836 483 K HN 0.225 nan 8.250 nan 0.000 0.490 484 L N 0.464 121.796 121.223 0.180 0.000 2.607 484 L HA 0.266 4.606 4.340 -0.001 0.000 0.228 484 L C 1.121 178.184 176.870 0.321 0.000 1.123 484 L CA -0.340 54.698 54.840 0.330 0.000 0.890 484 L CB -0.101 42.207 42.059 0.415 0.000 1.103 484 L HN -0.030 nan 8.230 nan 0.000 0.468 485 R N 1.653 122.269 120.500 0.195 0.000 2.537 485 R HA -0.019 4.321 4.340 -0.001 0.000 0.280 485 R C -0.390 175.973 176.300 0.105 0.000 1.058 485 R CA 0.215 56.403 56.100 0.147 0.000 1.057 485 R CB 0.204 30.560 30.300 0.092 0.000 0.973 485 R HN 0.146 nan 8.270 nan 0.000 0.438 486 D N 2.060 122.511 120.400 0.085 0.000 2.716 486 D HA -0.167 4.472 4.640 -0.001 0.000 0.239 486 D C -1.188 175.104 176.300 -0.013 0.000 1.125 486 D CA 1.246 55.262 54.000 0.027 0.000 0.681 486 D CB -0.626 40.182 40.800 0.014 0.000 1.070 486 D HN 0.534 nan 8.370 nan 0.000 0.432 487 K N 0.372 120.755 120.400 -0.027 0.000 2.469 487 K HA 0.404 4.723 4.320 -0.001 0.000 0.254 487 K C -0.080 176.262 176.600 -0.431 0.000 0.939 487 K CA -0.881 55.273 56.287 -0.222 0.000 0.812 487 K CB 2.268 34.623 32.500 -0.241 0.000 1.301 487 K HN 0.065 nan 8.250 nan 0.000 0.433 488 E N 2.485 122.370 120.200 -0.525 0.000 2.191 488 E HA 0.417 4.767 4.350 -0.001 0.000 0.278 488 E C -0.992 175.222 176.600 -0.644 0.000 0.972 488 E CA -0.659 55.460 56.400 -0.467 0.000 0.804 488 E CB 0.924 30.475 29.700 -0.247 0.000 1.110 488 E HN 0.221 nan 8.360 nan 0.000 0.394 489 F N 1.542 121.491 119.950 -0.002 0.000 2.529 489 F HA 0.290 4.816 4.527 -0.001 0.000 0.320 489 F C 1.056 176.960 175.800 0.173 0.000 1.118 489 F CA -1.124 56.983 58.000 0.178 0.000 0.915 489 F CB 1.764 41.047 39.000 0.472 0.000 1.161 489 F HN 0.309 nan 8.300 nan 0.000 0.445 490 K N 0.825 121.406 120.400 0.301 0.000 2.113 490 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 490 K C 0.341 177.114 176.600 0.288 0.000 1.047 490 K CA 1.494 57.914 56.287 0.222 0.000 0.928 490 K CB -0.118 32.482 32.500 0.167 0.000 0.716 490 K HN 0.674 nan 8.250 nan 0.000 0.446 491 S N -2.472 113.457 115.700 0.382 0.000 2.596 491 S HA 0.273 4.742 4.470 -0.001 0.000 0.270 491 S C 0.230 175.070 174.600 0.401 0.000 1.155 491 S CA -0.958 57.467 58.200 0.375 0.000 0.827 491 S CB 0.409 63.753 63.200 0.241 0.000 1.130 491 S HN 0.016 nan 8.310 nan 0.000 0.467 492 F N 1.529 121.531 119.950 0.087 0.000 2.250 492 F HA -0.046 4.480 4.527 -0.001 0.000 0.301 492 F C 1.796 177.631 175.800 0.059 0.000 1.077 492 F CA 1.810 59.729 58.000 -0.136 0.000 1.348 492 F CB -0.304 38.584 39.000 -0.186 0.000 1.040 492 F HN 0.785 nan 8.300 nan 0.000 0.509 493 D N -0.089 120.344 120.400 0.055 0.000 2.144 493 D HA -0.187 4.453 4.640 -0.001 0.000 0.200 493 D C 1.764 178.059 176.300 -0.008 0.000 0.978 493 D CA 1.360 55.351 54.000 -0.014 0.000 0.833 493 D CB -0.231 40.616 40.800 0.079 0.000 0.961 493 D HN 0.344 nan 8.370 nan 0.000 0.470 494 D N -0.321 120.142 120.400 0.104 0.000 2.178 494 D HA -0.175 4.464 4.640 -0.001 0.000 0.201 494 D C 1.886 178.233 176.300 0.079 0.000 0.980 494 D CA 0.529 54.632 54.000 0.172 0.000 0.842 494 D CB -0.263 40.735 40.800 0.330 0.000 0.948 494 D HN 0.157 nan 8.370 nan 0.000 0.472 495 F N 1.866 121.639 119.950 -0.295 0.000 2.074 495 F HA -0.064 4.462 4.527 -0.001 0.000 0.293 495 F C 2.459 177.930 175.800 -0.549 0.000 1.116 495 F CA 2.134 59.678 58.000 -0.759 0.000 1.212 495 F CB -0.586 37.877 39.000 -0.895 0.000 0.998 495 F HN -0.075 nan 8.300 nan 0.000 0.471 496 R N 0.874 120.976 120.500 -0.664 0.000 2.117 496 R HA -0.216 4.124 4.340 -0.001 0.000 0.243 496 R C 2.303 178.478 176.300 -0.208 0.000 1.143 496 R CA 2.013 57.789 56.100 -0.539 0.000 0.968 496 R CB -0.975 29.122 30.300 -0.340 0.000 0.863 496 R HN 0.314 nan 8.270 nan 0.000 0.444 497 K N 0.899 121.232 120.400 -0.112 0.000 2.057 497 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 497 K C 1.909 178.498 176.600 -0.018 0.000 1.049 497 K CA 1.547 57.844 56.287 0.018 0.000 0.931 497 K CB -0.010 32.510 32.500 0.034 0.000 0.714 497 K HN 0.207 nan 8.250 nan 0.000 0.440 498 K N -0.183 120.150 120.400 -0.112 0.000 2.243 498 K HA -0.079 4.241 4.320 -0.001 0.000 0.201 498 K C 2.016 178.494 176.600 -0.205 0.000 1.051 498 K CA 0.374 56.612 56.287 -0.081 0.000 0.970 498 K CB -0.116 32.423 32.500 0.066 0.000 0.755 498 K HN 0.086 nan 8.250 nan 0.000 0.465 499 F N 0.457 120.020 119.950 -0.646 0.000 2.069 499 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 499 F C 1.597 177.107 175.800 -0.483 0.000 1.113 499 F CA 1.673 59.202 58.000 -0.785 0.000 1.214 499 F CB -0.747 37.500 39.000 -1.255 0.000 0.978 499 F HN 0.044 nan 8.300 nan 0.000 0.474 500 W N 0.997 122.022 121.300 -0.459 0.000 2.374 500 W HA -0.112 4.548 4.660 -0.001 0.000 0.288 500 W C 2.460 178.772 176.519 -0.345 0.000 1.218 500 W CA 0.999 58.056 57.345 -0.480 0.000 1.245 500 W CB -0.374 28.927 29.460 -0.265 0.000 1.126 500 W HN 0.093 nan 8.180 nan 0.000 0.545 501 E N 0.399 120.581 120.200 -0.031 0.000 2.031 501 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 501 E C 2.023 178.576 176.600 -0.078 0.000 0.994 501 E CA 1.234 57.612 56.400 -0.037 0.000 0.800 501 E CB -0.281 29.409 29.700 -0.016 0.000 0.752 501 E HN 0.245 nan 8.360 nan 0.000 0.447 502 E N 0.545 120.672 120.200 -0.123 0.000 2.085 502 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 502 E C 2.309 178.817 176.600 -0.154 0.000 0.994 502 E CA 0.637 56.965 56.400 -0.120 0.000 0.801 502 E CB -0.317 29.310 29.700 -0.121 0.000 0.743 502 E HN 0.092 nan 8.360 nan 0.000 0.453 503 V N 1.636 121.394 119.914 -0.259 0.000 2.546 503 V HA -0.249 3.871 4.120 -0.001 0.000 0.254 503 V C 2.420 178.468 176.094 -0.076 0.000 1.076 503 V CA 2.032 64.205 62.300 -0.212 0.000 1.087 503 V CB -0.627 31.057 31.823 -0.231 0.000 0.674 503 V HN 0.294 nan 8.190 nan 0.000 0.470 504 S N -1.357 114.299 115.700 -0.073 0.000 2.548 504 S HA 0.052 4.521 4.470 -0.001 0.000 0.215 504 S C 1.649 176.234 174.600 -0.025 0.000 0.976 504 S CA 0.060 58.234 58.200 -0.043 0.000 0.908 504 S CB -0.020 63.146 63.200 -0.057 0.000 0.781 504 S HN 0.608 nan 8.310 nan 0.000 0.519 505 K N 0.941 121.319 120.400 -0.037 0.000 2.323 505 K HA 0.140 4.460 4.320 -0.001 0.000 0.197 505 K C 0.118 176.705 176.600 -0.022 0.000 1.043 505 K CA 0.051 56.323 56.287 -0.025 0.000 0.997 505 K CB -0.052 32.431 32.500 -0.028 0.000 0.807 505 K HN 0.442 nan 8.250 nan 0.000 0.497 506 D N 2.435 122.816 120.400 -0.031 0.000 2.339 506 D HA 0.042 4.682 4.640 -0.001 0.000 0.256 506 D C -1.994 174.305 176.300 -0.001 0.000 1.214 506 D CA -1.755 52.227 54.000 -0.029 0.000 0.877 506 D CB 1.581 42.345 40.800 -0.060 0.000 1.111 506 D HN -0.093 nan 8.370 nan 0.000 0.478 507 P HA -0.063 nan 4.420 nan 0.000 0.225 507 P C 0.850 178.161 177.300 0.020 0.000 1.148 507 P CA 0.608 63.716 63.100 0.012 0.000 0.779 507 P CB 0.518 32.220 31.700 0.005 0.000 0.780 508 E N -1.007 119.200 120.200 0.011 0.000 2.216 508 E HA 0.111 4.460 4.350 -0.001 0.000 0.192 508 E C 1.899 178.522 176.600 0.039 0.000 0.973 508 E CA 0.563 56.971 56.400 0.013 0.000 0.851 508 E CB -0.301 29.394 29.700 -0.009 0.000 0.804 508 E HN 0.299 nan 8.360 nan 0.000 0.477 509 L N 0.946 122.203 121.223 0.057 0.000 2.249 509 L HA -0.045 4.294 4.340 -0.001 0.000 0.207 509 L C 2.551 179.601 176.870 0.300 0.000 1.090 509 L CA 0.908 55.840 54.840 0.153 0.000 0.802 509 L CB -0.230 41.893 42.059 0.106 0.000 0.947 509 L HN 0.082 nan 8.230 nan 0.000 0.453 510 S N -0.143 115.695 115.700 0.230 0.000 2.382 510 S HA -0.207 4.262 4.470 -0.001 0.000 0.228 510 S C 1.875 176.625 174.600 0.250 0.000 1.027 510 S CA 0.860 59.229 58.200 0.282 0.000 0.991 510 S CB -0.321 62.955 63.200 0.126 0.000 0.823 510 S HN 0.294 nan 8.310 nan 0.000 0.469 511 K N 0.464 120.945 120.400 0.135 0.000 2.442 511 K HA -0.002 4.318 4.320 -0.001 0.000 0.199 511 K C 1.469 178.100 176.600 0.051 0.000 1.044 511 K CA 0.898 57.233 56.287 0.080 0.000 0.941 511 K CB -0.091 32.436 32.500 0.045 0.000 0.759 511 K HN 0.431 nan 8.250 nan 0.000 0.472 512 Q N -0.691 119.131 119.800 0.035 0.000 2.320 512 Q HA 0.137 4.476 4.340 -0.001 0.000 0.201 512 Q C -0.460 175.311 176.000 -0.381 0.000 0.910 512 Q CA 0.412 56.117 55.803 -0.163 0.000 0.946 512 Q CB 0.306 28.907 28.738 -0.227 0.000 1.062 512 Q HN 0.103 nan 8.270 nan 0.000 0.503 513 F N 0.197 120.167 119.950 0.033 0.000 2.546 513 F HA 0.295 4.821 4.527 -0.001 0.000 0.320 513 F C 0.921 176.726 175.800 0.009 0.000 1.076 513 F CA -1.098 56.913 58.000 0.019 0.000 0.928 513 F CB 1.186 40.195 39.000 0.014 0.000 1.189 513 F HN -0.227 nan 8.300 nan 0.000 0.465 514 S N 1.643 117.460 115.700 0.195 0.000 2.598 514 S HA 0.186 4.656 4.470 -0.001 0.000 0.256 514 S C 1.223 175.880 174.600 0.095 0.000 1.350 514 S CA -0.616 57.647 58.200 0.105 0.000 0.984 514 S CB 0.569 63.814 63.200 0.076 0.000 0.930 514 S HN 0.694 nan 8.310 nan 0.000 0.577 515 R N 0.874 121.407 120.500 0.054 0.000 2.092 515 R HA -0.061 4.278 4.340 -0.001 0.000 0.231 515 R C 1.860 178.172 176.300 0.021 0.000 1.119 515 R CA 1.561 57.683 56.100 0.036 0.000 0.970 515 R CB -0.726 29.587 30.300 0.022 0.000 0.864 515 R HN 0.668 nan 8.270 nan 0.000 0.440 516 N N 0.613 119.324 118.700 0.018 0.000 2.171 516 N HA -0.103 4.636 4.740 -0.001 0.000 0.184 516 N C 1.501 177.001 175.510 -0.017 0.000 1.021 516 N CA 0.812 53.861 53.050 -0.001 0.000 0.854 516 N CB -0.112 38.375 38.487 -0.000 0.000 0.994 516 N HN 0.093 nan 8.380 nan 0.000 0.426 517 N N 0.419 119.124 118.700 0.009 0.000 2.331 517 N HA -0.025 4.714 4.740 -0.001 0.000 0.180 517 N C 1.007 176.449 175.510 -0.113 0.000 1.019 517 N CA 0.680 53.711 53.050 -0.032 0.000 0.881 517 N CB -0.174 38.374 38.487 0.102 0.000 0.972 517 N HN 0.280 nan 8.380 nan 0.000 0.435 518 N N 0.268 118.944 118.700 -0.039 0.000 2.171 518 N HA -0.060 4.679 4.740 -0.001 0.000 0.184 518 N C 0.920 176.386 175.510 -0.072 0.000 1.021 518 N CA 0.848 53.864 53.050 -0.056 0.000 0.854 518 N CB 0.117 38.614 38.487 0.016 0.000 0.994 518 N HN 0.116 nan 8.380 nan 0.000 0.426 519 D N 0.215 120.584 120.400 -0.052 0.000 2.144 519 D HA -0.092 4.547 4.640 -0.001 0.000 0.199 519 D C 1.849 178.104 176.300 -0.074 0.000 0.984 519 D CA 0.816 54.786 54.000 -0.049 0.000 0.834 519 D CB -0.021 40.758 40.800 -0.035 0.000 0.955 519 D HN 0.265 nan 8.370 nan 0.000 0.465 520 R N -0.087 120.350 120.500 -0.105 0.000 2.073 520 R HA -0.009 4.331 4.340 -0.001 0.000 0.234 520 R C 2.477 178.677 176.300 -0.167 0.000 1.134 520 R CA 1.049 57.065 56.100 -0.140 0.000 0.952 520 R CB -0.234 29.956 30.300 -0.184 0.000 0.850 520 R HN 0.216 nan 8.270 nan 0.000 0.433 521 M N 0.302 119.776 119.600 -0.210 0.000 2.229 521 M HA -0.122 4.357 4.480 -0.001 0.000 0.264 521 M C 2.127 178.381 176.300 -0.076 0.000 1.063 521 M CA 1.200 56.393 55.300 -0.179 0.000 1.114 521 M CB -0.054 32.408 32.600 -0.230 0.000 1.387 521 M HN -0.129 nan 8.290 nan 0.000 0.420 522 K N 0.965 121.322 120.400 -0.071 0.000 2.209 522 K HA -0.091 4.228 4.320 -0.001 0.000 0.204 522 K C 1.302 177.887 176.600 -0.025 0.000 1.048 522 K CA 1.314 57.577 56.287 -0.040 0.000 0.940 522 K CB -0.362 32.117 32.500 -0.035 0.000 0.729 522 K HN 0.374 nan 8.250 nan 0.000 0.451 523 V N -3.793 116.102 119.914 -0.031 0.000 3.647 523 V HA 0.434 4.554 4.120 -0.001 0.000 0.279 523 V C 1.051 177.142 176.094 -0.005 0.000 1.314 523 V CA 0.365 62.654 62.300 -0.017 0.000 1.125 523 V CB -0.204 31.605 31.823 -0.023 0.000 0.907 523 V HN 0.299 nan 8.190 nan 0.000 0.434 524 G N 0.092 108.891 108.800 -0.001 0.000 2.159 524 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.227 524 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.227 524 G C 0.104 175.025 174.900 0.035 0.000 0.986 524 G CA 0.172 45.299 45.100 0.044 0.000 0.651 524 G HN 0.572 nan 8.290 nan 0.000 0.523 525 K N 0.588 120.941 120.400 -0.079 0.000 2.118 525 K HA 0.691 5.010 4.320 -0.001 0.000 0.267 525 K C 0.782 177.083 176.600 -0.498 0.000 0.991 525 K CA 0.033 56.215 56.287 -0.175 0.000 0.916 525 K CB 1.490 33.901 32.500 -0.148 0.000 1.041 525 K HN 0.465 nan 8.250 nan 0.000 0.455 526 A N 4.053 126.493 122.820 -0.633 0.000 2.462 526 A HA 0.234 4.553 4.320 -0.001 0.000 0.243 526 A C -2.104 175.015 177.584 -0.776 0.000 1.076 526 A CA -1.038 50.276 52.037 -1.206 0.000 0.773 526 A CB -0.365 18.325 19.000 -0.517 0.000 1.010 526 A HN 0.412 nan 8.150 nan 0.000 0.493 527 P HA 0.135 nan 4.420 nan 0.000 0.272 527 P C -0.625 176.604 177.300 -0.117 0.000 1.223 527 P CA -0.275 62.584 63.100 -0.401 0.000 0.784 527 P CB 0.573 32.010 31.700 -0.438 0.000 0.923 528 K N 1.076 121.429 120.400 -0.078 0.000 2.295 528 K HA 0.204 4.524 4.320 -0.001 0.000 0.270 528 K C 1.039 177.590 176.600 -0.081 0.000 1.011 528 K CA 0.134 56.366 56.287 -0.092 0.000 0.953 528 K CB 0.361 32.819 32.500 -0.069 0.000 0.956 528 K HN 0.563 nan 8.250 nan 0.000 0.477 529 T N -0.359 114.031 114.554 -0.274 0.000 2.833 529 T HA 0.371 4.720 4.350 -0.001 0.000 0.292 529 T C 0.383 174.994 174.700 -0.148 0.000 1.031 529 T CA -0.799 61.066 62.100 -0.393 0.000 0.937 529 T CB 0.615 69.100 68.868 -0.638 0.000 1.256 529 T HN 0.487 nan 8.240 nan 0.000 0.551 530 R N 0.010 120.441 120.500 -0.115 0.000 2.457 530 R HA 0.394 4.733 4.340 -0.001 0.000 0.284 530 R C 1.318 177.575 176.300 -0.072 0.000 1.024 530 R CA -0.626 55.442 56.100 -0.054 0.000 1.025 530 R CB 0.036 30.323 30.300 -0.022 0.000 1.063 530 R HN 0.673 nan 8.270 nan 0.000 0.493 531 T N 1.347 115.871 114.554 -0.051 0.000 2.751 531 T HA -0.267 4.082 4.350 -0.001 0.000 0.268 531 T C 1.569 176.240 174.700 -0.048 0.000 1.045 531 T CA 2.134 64.205 62.100 -0.049 0.000 1.142 531 T CB -0.186 68.662 68.868 -0.034 0.000 0.851 531 T HN 0.728 nan 8.240 nan 0.000 0.474 532 Q N 0.495 120.270 119.800 -0.042 0.000 2.451 532 Q HA 0.022 4.361 4.340 -0.001 0.000 0.206 532 Q C 0.686 176.659 176.000 -0.045 0.000 0.947 532 Q CA 0.811 56.592 55.803 -0.036 0.000 0.937 532 Q CB 0.180 28.904 28.738 -0.023 0.000 1.025 532 Q HN 0.351 nan 8.270 nan 0.000 0.511 533 D N 0.714 121.071 120.400 -0.072 0.000 2.398 533 D HA 0.149 4.788 4.640 -0.001 0.000 0.210 533 D C -0.243 175.989 176.300 -0.114 0.000 1.094 533 D CA -0.018 53.927 54.000 -0.092 0.000 0.839 533 D CB 0.973 41.694 40.800 -0.132 0.000 0.963 533 D HN 0.024 nan 8.370 nan 0.000 0.506 534 V N 0.858 120.713 119.914 -0.098 0.000 2.686 534 V HA 0.332 4.451 4.120 -0.001 0.000 0.295 534 V C 0.419 176.478 176.094 -0.058 0.000 1.057 534 V CA -0.271 61.974 62.300 -0.091 0.000 1.012 534 V CB 1.740 33.514 31.823 -0.083 0.000 1.006 534 V HN 0.023 nan 8.190 nan 0.000 0.477 535 S N 3.096 118.767 115.700 -0.049 0.000 2.779 535 S HA 0.661 5.131 4.470 -0.001 0.000 0.293 535 S C 0.189 174.774 174.600 -0.026 0.000 1.150 535 S CA 0.520 58.702 58.200 -0.030 0.000 1.057 535 S CB 0.680 63.869 63.200 -0.019 0.000 1.021 535 S HN 1.898 nan 8.310 nan 0.000 0.485 536 G N 5.394 114.179 108.800 -0.024 0.000 2.536 536 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.280 536 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.280 536 G C 0.460 175.346 174.900 -0.023 0.000 1.152 536 G CA 0.414 45.501 45.100 -0.021 0.000 0.970 536 G HN 0.682 nan 8.290 nan 0.000 0.549 537 K N 1.076 121.464 120.400 -0.020 0.000 2.374 537 K HA 0.119 4.438 4.320 -0.001 0.000 0.196 537 K C 0.901 177.485 176.600 -0.026 0.000 1.023 537 K CA -0.012 56.262 56.287 -0.022 0.000 1.103 537 K CB 0.469 32.960 32.500 -0.015 0.000 0.848 537 K HN 0.411 nan 8.250 nan 0.000 0.528 538 R N 1.455 121.940 120.500 -0.026 0.000 2.242 538 R HA 0.043 4.383 4.340 -0.001 0.000 0.334 538 R C 0.925 177.188 176.300 -0.062 0.000 1.071 538 R CA 0.214 56.296 56.100 -0.030 0.000 0.922 538 R CB 0.343 30.637 30.300 -0.011 0.000 1.023 538 R HN 0.052 nan 8.270 nan 0.000 0.458 539 T N -2.612 111.893 114.554 -0.080 0.000 3.111 539 T HA 0.205 4.555 4.350 -0.001 0.000 0.284 539 T C 0.472 175.072 174.700 -0.167 0.000 0.983 539 T CA -0.372 61.658 62.100 -0.115 0.000 0.900 539 T CB 0.569 69.385 68.868 -0.088 0.000 1.132 539 T HN 0.237 nan 8.240 nan 0.000 0.531 540 S N 0.416 116.024 115.700 -0.154 0.000 2.664 540 S HA 0.744 5.213 4.470 -0.001 0.000 0.304 540 S C -0.906 173.584 174.600 -0.183 0.000 1.099 540 S CA -0.655 57.441 58.200 -0.175 0.000 1.003 540 S CB 0.674 63.805 63.200 -0.115 0.000 1.092 540 S HN 0.318 nan 8.310 nan 0.000 0.525 541 F N 2.210 122.096 119.950 -0.107 0.000 2.484 541 F HA 0.221 4.747 4.527 -0.001 0.000 0.360 541 F C 1.064 176.936 175.800 0.120 0.000 1.101 541 F CA 0.279 58.280 58.000 0.002 0.000 1.251 541 F CB 0.497 39.496 39.000 -0.001 0.000 1.132 541 F HN 0.513 nan 8.300 nan 0.000 0.570 542 E N 2.928 123.317 120.200 0.315 0.000 2.221 542 E HA 0.457 4.806 4.350 -0.001 0.000 0.268 542 E C -1.083 175.626 176.600 0.182 0.000 0.933 542 E CA -0.876 55.651 56.400 0.212 0.000 0.809 542 E CB 1.873 31.610 29.700 0.063 0.000 1.190 542 E HN 0.406 nan 8.360 nan 0.000 0.406 543 L N 3.166 124.472 121.223 0.139 0.000 2.264 543 L HA 0.279 4.618 4.340 -0.001 0.000 0.287 543 L C -0.305 176.565 176.870 0.000 0.000 1.039 543 L CA -0.549 54.325 54.840 0.056 0.000 0.829 543 L CB 0.102 42.192 42.059 0.053 0.000 1.211 543 L HN 0.505 nan 8.230 nan 0.000 0.427 544 H N 2.450 121.386 119.070 -0.224 0.000 2.495 544 H HA 0.384 4.940 4.556 -0.001 0.000 0.350 544 H C -1.135 174.065 175.328 -0.213 0.000 1.202 544 H CA -0.409 55.509 56.048 -0.218 0.000 1.322 544 H CB 0.911 30.544 29.762 -0.215 0.000 1.544 544 H HN 0.434 nan 8.280 nan 0.000 0.565 545 H N 2.323 121.074 119.070 -0.530 0.000 2.539 545 H HA 0.158 4.713 4.556 -0.001 0.000 0.332 545 H C 0.678 175.548 175.328 -0.763 0.000 1.031 545 H CA -0.580 55.155 56.048 -0.521 0.000 1.206 545 H CB 1.436 31.022 29.762 -0.294 0.000 1.446 545 H HN 0.626 nan 8.280 nan 0.000 0.496 546 E N 2.484 122.487 120.200 -0.327 0.000 2.028 546 E HA -0.087 4.263 4.350 -0.001 0.000 0.191 546 E C 0.051 176.583 176.600 -0.112 0.000 0.988 546 E CA 1.090 57.359 56.400 -0.219 0.000 0.799 546 E CB 0.225 29.858 29.700 -0.112 0.000 0.755 546 E HN 0.418 nan 8.360 nan 0.000 0.447 547 K N 1.670 122.020 120.400 -0.084 0.000 2.300 547 K HA 0.192 4.512 4.320 -0.001 0.000 0.264 547 K C -2.520 174.024 176.600 -0.094 0.000 1.083 547 K CA -2.311 53.936 56.287 -0.067 0.000 0.958 547 K CB 1.309 33.771 32.500 -0.063 0.000 1.318 547 K HN -0.121 nan 8.250 nan 0.000 0.448 548 P HA -0.152 nan 4.420 nan 0.000 0.268 548 P C 0.410 177.621 177.300 -0.147 0.000 1.171 548 P CA 0.332 63.395 63.100 -0.062 0.000 0.761 548 P CB 0.419 32.120 31.700 0.002 0.000 0.786 549 I N 0.560 120.999 120.570 -0.220 0.000 2.800 549 I HA -0.231 3.938 4.170 -0.001 0.000 0.266 549 I C 2.064 178.105 176.117 -0.128 0.000 1.249 549 I CA 1.487 62.642 61.300 -0.241 0.000 1.458 549 I CB -1.098 36.746 38.000 -0.261 0.000 1.093 549 I HN 0.247 nan 8.210 nan 0.000 0.466 550 S N 0.450 116.099 115.700 -0.085 0.000 2.331 550 S HA -0.060 4.410 4.470 -0.001 0.000 0.208 550 S C 0.879 175.450 174.600 -0.048 0.000 1.032 550 S CA 0.470 58.640 58.200 -0.051 0.000 0.991 550 S CB -0.632 62.551 63.200 -0.028 0.000 0.980 550 S HN 0.500 nan 8.310 nan 0.000 0.433 551 Q N 2.303 122.079 119.800 -0.040 0.000 2.359 551 Q HA 0.344 4.683 4.340 -0.001 0.000 0.249 551 Q C -0.473 175.499 176.000 -0.046 0.000 1.181 551 Q CA 0.025 55.807 55.803 -0.034 0.000 0.897 551 Q CB -0.404 28.321 28.738 -0.022 0.000 1.424 551 Q HN 0.509 nan 8.270 nan 0.000 0.478 552 N N 1.270 119.943 118.700 -0.045 0.000 2.948 552 N HA -0.239 4.500 4.740 -0.001 0.000 0.239 552 N C 0.742 176.210 175.510 -0.070 0.000 0.954 552 N CA 1.066 54.088 53.050 -0.048 0.000 0.941 552 N CB -0.899 37.563 38.487 -0.041 0.000 1.101 552 N HN 0.957 nan 8.380 nan 0.000 0.579 553 G N -0.289 108.455 108.800 -0.094 0.000 2.698 553 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.346 553 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.346 553 G C 1.002 175.795 174.900 -0.177 0.000 1.287 553 G CA 1.397 46.411 45.100 -0.144 0.000 0.990 553 G HN 1.698 nan 8.290 nan 0.000 0.545 554 G N -3.048 105.665 108.800 -0.145 0.000 2.643 554 G HA2 0.147 4.107 3.960 -0.001 0.000 0.280 554 G HA3 0.147 4.107 3.960 -0.001 0.000 0.280 554 G C 0.663 175.428 174.900 -0.226 0.000 1.120 554 G CA 0.605 45.632 45.100 -0.122 0.000 1.165 554 G HN 1.652 nan 8.290 nan 0.000 0.540 555 V N -0.354 119.428 119.914 -0.220 0.000 2.453 555 V HA -0.059 4.060 4.120 -0.001 0.000 0.247 555 V C 1.913 177.771 176.094 -0.392 0.000 1.048 555 V CA 2.030 64.060 62.300 -0.449 0.000 1.049 555 V CB -0.444 31.176 31.823 -0.337 0.000 0.672 555 V HN 0.635 nan 8.190 nan 0.000 0.457 556 Y N -0.965 119.217 120.300 -0.197 0.000 2.555 556 Y HA 0.368 4.917 4.550 -0.001 0.000 0.259 556 Y C 0.644 176.401 175.900 -0.238 0.000 1.179 556 Y CA -1.412 56.490 58.100 -0.329 0.000 1.230 556 Y CB -0.166 38.170 38.460 -0.206 0.000 1.146 556 Y HN 0.152 nan 8.280 nan 0.000 0.526 557 D N 0.864 121.251 120.400 -0.022 0.000 2.367 557 D HA 0.024 4.663 4.640 -0.001 0.000 0.255 557 D C 1.093 177.372 176.300 -0.035 0.000 1.300 557 D CA 0.397 54.389 54.000 -0.013 0.000 0.959 557 D CB 0.413 41.203 40.800 -0.017 0.000 1.064 557 D HN 0.280 nan 8.370 nan 0.000 0.509 558 M N 1.451 121.044 119.600 -0.012 0.000 2.530 558 M HA -0.120 4.359 4.480 -0.001 0.000 0.261 558 M C 0.710 177.008 176.300 -0.004 0.000 1.067 558 M CA 0.908 56.213 55.300 0.008 0.000 1.071 558 M CB 0.245 32.894 32.600 0.081 0.000 1.405 558 M HN 0.250 nan 8.290 nan 0.000 0.478 559 D N -0.706 119.692 120.400 -0.004 0.000 2.339 559 D HA 0.006 4.646 4.640 -0.001 0.000 0.217 559 D C 0.954 177.243 176.300 -0.020 0.000 1.050 559 D CA 0.499 54.496 54.000 -0.006 0.000 0.856 559 D CB -0.039 40.761 40.800 0.001 0.000 0.922 559 D HN 0.269 nan 8.370 nan 0.000 0.518 560 N N 0.149 118.831 118.700 -0.030 0.000 2.184 560 N HA 0.112 4.852 4.740 -0.001 0.000 0.206 560 N C -0.459 175.008 175.510 -0.073 0.000 1.151 560 N CA 0.025 53.052 53.050 -0.037 0.000 0.878 560 N CB 0.733 39.209 38.487 -0.017 0.000 1.014 560 N HN 0.024 nan 8.380 nan 0.000 0.512 561 I N 0.828 121.338 120.570 -0.100 0.000 2.433 561 I HA 0.342 4.511 4.170 -0.001 0.000 0.292 561 I C -0.333 175.712 176.117 -0.119 0.000 1.001 561 I CA -0.829 60.364 61.300 -0.179 0.000 1.119 561 I CB 1.936 39.822 38.000 -0.191 0.000 1.289 561 I HN -0.024 nan 8.210 nan 0.000 0.438 562 S N 4.908 120.546 115.700 -0.104 0.000 2.536 562 S HA 0.707 5.176 4.470 -0.001 0.000 0.287 562 S C -0.748 173.862 174.600 0.017 0.000 1.101 562 S CA -0.784 57.410 58.200 -0.009 0.000 0.950 562 S CB 1.882 65.100 63.200 0.031 0.000 1.056 562 S HN 0.268 nan 8.310 nan 0.000 0.481 563 V N 3.035 122.986 119.914 0.062 0.000 2.498 563 V HA 0.641 4.760 4.120 -0.001 0.000 0.279 563 V C 0.393 176.564 176.094 0.129 0.000 1.048 563 V CA -0.239 62.120 62.300 0.098 0.000 0.967 563 V CB 0.429 32.285 31.823 0.056 0.000 0.988 563 V HN 1.026 nan 8.190 nan 0.000 0.473 564 V N 1.361 121.390 119.914 0.191 0.000 3.181 564 V HA 0.839 4.958 4.120 -0.001 0.000 0.308 564 V C -0.129 176.100 176.094 0.225 0.000 1.214 564 V CA -0.630 61.784 62.300 0.190 0.000 1.053 564 V CB 1.982 33.859 31.823 0.091 0.000 1.069 564 V HN 0.836 nan 8.190 nan 0.000 0.441 565 T N -1.666 112.965 114.554 0.129 0.000 2.922 565 T HA 0.568 4.917 4.350 -0.001 0.000 0.285 565 T C -1.883 172.824 174.700 0.013 0.000 1.005 565 T CA -1.650 60.429 62.100 -0.036 0.000 1.061 565 T CB 1.428 70.248 68.868 -0.081 0.000 1.007 565 T HN 0.553 nan 8.240 nan 0.000 0.502 566 P HA -0.121 nan 4.420 nan 0.000 0.215 566 P C 1.657 178.982 177.300 0.041 0.000 1.157 566 P CA 1.126 64.247 63.100 0.035 0.000 0.874 566 P CB 0.058 31.748 31.700 -0.015 0.000 0.790 567 K N -0.581 119.820 120.400 0.002 0.000 2.113 567 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 567 K C 2.226 178.842 176.600 0.026 0.000 1.047 567 K CA 1.422 57.712 56.287 0.006 0.000 0.928 567 K CB -0.511 31.983 32.500 -0.010 0.000 0.716 567 K HN 0.039 nan 8.250 nan 0.000 0.446 568 R N 0.107 120.633 120.500 0.043 0.000 2.052 568 R HA -0.032 4.308 4.340 -0.001 0.000 0.226 568 R C 2.316 178.664 176.300 0.080 0.000 1.145 568 R CA 1.498 57.631 56.100 0.056 0.000 0.952 568 R CB -0.690 29.651 30.300 0.067 0.000 0.847 568 R HN 0.382 nan 8.270 nan 0.000 0.431 569 H N -0.493 118.564 119.070 -0.022 0.000 2.319 569 H HA -0.142 4.413 4.556 -0.001 0.000 0.297 569 H C 1.984 177.361 175.328 0.081 0.000 1.097 569 H CA 2.000 58.019 56.048 -0.049 0.000 1.285 569 H CB 0.015 29.787 29.762 0.016 0.000 1.368 569 H HN 0.184 nan 8.280 nan 0.000 0.495 570 I N 0.551 121.179 120.570 0.097 0.000 2.286 570 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 570 I C 2.472 178.605 176.117 0.026 0.000 1.115 570 I CA 1.241 62.560 61.300 0.032 0.000 1.392 570 I CB -0.221 37.788 38.000 0.014 0.000 1.065 570 I HN 0.356 nan 8.210 nan 0.000 0.418 571 D N 1.128 121.538 120.400 0.017 0.000 2.077 571 D HA -0.096 4.543 4.640 -0.001 0.000 0.196 571 D C 1.573 177.861 176.300 -0.020 0.000 0.986 571 D CA 1.186 55.188 54.000 0.003 0.000 0.829 571 D CB -0.024 40.781 40.800 0.007 0.000 0.983 571 D HN 0.399 nan 8.370 nan 0.000 0.453 572 I N -1.097 119.432 120.570 -0.068 0.000 3.309 572 I HA 0.160 4.330 4.170 -0.001 0.000 0.287 572 I C -0.058 175.861 176.117 -0.331 0.000 1.221 572 I CA 0.180 61.396 61.300 -0.141 0.000 1.575 572 I CB -0.370 37.556 38.000 -0.123 0.000 1.254 572 I HN -0.058 nan 8.210 nan 0.000 0.600 573 H N 0.000 119.012 119.070 -0.096 0.000 2.539 573 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 573 H CA 0.000 55.975 56.048 -0.121 0.000 1.023 573 H CB 0.000 29.622 29.762 -0.233 0.000 1.292 573 H HN 0.000 nan 8.280 nan 0.000 0.496