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 3hxa_1_E DATA FIRST_RESID 4 DATA SEQUENCE KAHRLSAEER DQLLPNLRAV GWNELEGRDA IFKQFHFKDF NRAFGFMSRV DATA SEQUENCE ALQAEKLDHH PEWFNVYNKV HITLSTHECA GLSERDINLA SFIEQVAVSM 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.475 176.600 -0.208 0.000 0.988 4 K CA 0.000 56.213 56.287 -0.123 0.000 0.838 4 K CB 0.000 32.397 32.500 -0.171 0.000 1.064 5 A N 2.498 125.263 122.820 -0.092 0.000 2.462 5 A HA 0.287 4.607 4.320 0.000 0.000 0.261 5 A C 0.597 178.160 177.584 -0.035 0.000 1.323 5 A CA 0.365 52.355 52.037 -0.080 0.000 0.913 5 A CB -0.839 18.147 19.000 -0.023 0.000 1.028 5 A HN 1.013 nan 8.150 nan 0.000 0.511 6 H N -1.503 117.548 119.070 -0.031 0.000 2.499 6 H HA 0.526 5.082 4.556 0.000 0.000 0.340 6 H C -0.282 175.035 175.328 -0.019 0.000 1.148 6 H CA -0.920 55.116 56.048 -0.020 0.000 1.215 6 H CB 0.845 30.596 29.762 -0.018 0.000 1.529 6 H HN 0.182 nan 8.280 nan 0.000 0.510 7 R N 2.910 123.467 120.500 0.094 0.000 2.484 7 R HA 0.107 4.447 4.340 0.000 0.000 0.293 7 R C 0.023 176.391 176.300 0.112 0.000 1.023 7 R CA -0.383 55.746 56.100 0.049 0.000 1.037 7 R CB 0.200 30.535 30.300 0.059 0.000 0.951 7 R HN 0.575 nan 8.270 nan 0.000 0.418 8 L N 4.062 125.298 121.223 0.022 0.000 2.543 8 L HA -0.032 4.308 4.340 0.000 0.000 0.285 8 L C 0.932 177.851 176.870 0.082 0.000 1.236 8 L CA 0.200 55.071 54.840 0.053 0.000 0.871 8 L CB 0.528 42.583 42.059 -0.007 0.000 1.121 8 L HN 0.840 nan 8.230 nan 0.000 0.501 9 S N 2.107 117.864 115.700 0.095 0.000 2.655 9 S HA 0.397 4.867 4.470 0.000 0.000 0.265 9 S C 1.073 175.695 174.600 0.037 0.000 1.240 9 S CA -0.249 57.985 58.200 0.058 0.000 0.986 9 S CB 1.496 64.722 63.200 0.043 0.000 0.985 9 S HN 0.671 nan 8.310 nan 0.000 0.562 10 A N 0.653 123.489 122.820 0.027 0.000 1.902 10 A HA 0.063 4.383 4.320 0.000 0.000 0.217 10 A C 2.404 179.998 177.584 0.018 0.000 1.181 10 A CA 2.027 54.076 52.037 0.021 0.000 0.623 10 A CB -2.030 16.980 19.000 0.017 0.000 0.818 10 A HN 1.178 nan 8.150 nan 0.000 0.443 11 E N 0.291 120.501 120.200 0.017 0.000 2.051 11 E HA -0.234 4.117 4.350 0.000 0.000 0.192 11 E C 1.766 178.375 176.600 0.015 0.000 0.991 11 E CA 1.512 57.920 56.400 0.013 0.000 0.799 11 E CB -0.844 28.862 29.700 0.010 0.000 0.748 11 E HN 0.844 nan 8.360 nan 0.000 0.449 12 E N -0.198 120.016 120.200 0.023 0.000 2.085 12 E HA -0.183 4.167 4.350 0.000 0.000 0.194 12 E C 2.507 179.112 176.600 0.007 0.000 0.994 12 E CA 1.192 57.605 56.400 0.021 0.000 0.801 12 E CB -0.164 29.562 29.700 0.044 0.000 0.743 12 E HN 0.421 nan 8.360 nan 0.000 0.453 13 R N 0.775 121.281 120.500 0.010 0.000 2.081 13 R HA -0.119 4.221 4.340 0.000 0.000 0.235 13 R C 1.898 178.200 176.300 0.003 0.000 1.131 13 R CA 1.410 57.513 56.100 0.004 0.000 0.960 13 R CB -0.090 30.218 30.300 0.013 0.000 0.856 13 R HN 0.148 nan 8.270 nan 0.000 0.436 14 D N 0.191 120.596 120.400 0.007 0.000 2.219 14 D HA -0.139 4.501 4.640 0.000 0.000 0.205 14 D C 2.239 178.541 176.300 0.002 0.000 0.970 14 D CA 1.615 55.619 54.000 0.006 0.000 0.851 14 D CB 0.039 40.844 40.800 0.008 0.000 0.943 14 D HN 0.456 nan 8.370 nan 0.000 0.488 15 Q N 0.028 119.828 119.800 -0.000 0.000 2.354 15 Q HA 0.174 4.514 4.340 0.000 0.000 0.203 15 Q C 2.196 178.190 176.000 -0.010 0.000 0.933 15 Q CA 0.338 56.139 55.803 -0.003 0.000 0.901 15 Q CB -0.246 28.492 28.738 -0.001 0.000 1.007 15 Q HN 0.318 nan 8.270 nan 0.000 0.495 16 L N -1.184 120.029 121.223 -0.017 0.000 2.609 16 L HA 0.243 4.583 4.340 0.000 0.000 0.230 16 L C 2.303 179.149 176.870 -0.040 0.000 1.064 16 L CA 0.168 54.989 54.840 -0.032 0.000 0.873 16 L CB 0.292 42.324 42.059 -0.044 0.000 1.139 16 L HN 0.234 nan 8.230 nan 0.000 0.490 17 L N 0.214 121.420 121.223 -0.028 0.000 2.131 17 L HA -0.017 4.323 4.340 0.000 0.000 0.206 17 L C -0.323 176.543 176.870 -0.006 0.000 1.087 17 L CA 0.812 55.637 54.840 -0.024 0.000 0.767 17 L CB -1.448 40.607 42.059 -0.007 0.000 0.917 17 L HN 0.143 nan 8.230 nan 0.000 0.441 18 P HA -0.183 nan 4.420 nan 0.000 0.216 18 P C 1.079 178.386 177.300 0.012 0.000 1.157 18 P CA 1.413 64.517 63.100 0.007 0.000 0.880 18 P CB -0.060 31.643 31.700 0.005 0.000 0.791 19 N N -0.990 117.713 118.700 0.005 0.000 2.223 19 N HA -0.086 4.654 4.740 0.000 0.000 0.185 19 N C 1.728 177.259 175.510 0.034 0.000 1.016 19 N CA 1.056 54.114 53.050 0.013 0.000 0.863 19 N CB -0.666 37.823 38.487 0.004 0.000 0.983 19 N HN 0.217 nan 8.380 nan 0.000 0.429 20 L N 0.644 121.879 121.223 0.020 0.000 2.131 20 L HA 0.011 4.351 4.340 0.000 0.000 0.206 20 L C 2.391 179.367 176.870 0.176 0.000 1.087 20 L CA 0.551 55.431 54.840 0.066 0.000 0.767 20 L CB -0.139 41.837 42.059 -0.138 0.000 0.917 20 L HN 0.017 nan 8.230 nan 0.000 0.441 21 R N 0.418 120.973 120.500 0.092 0.000 2.081 21 R HA -0.113 4.227 4.340 0.000 0.000 0.235 21 R C 2.274 178.598 176.300 0.040 0.000 1.131 21 R CA 1.472 57.613 56.100 0.069 0.000 0.960 21 R CB -0.852 29.468 30.300 0.033 0.000 0.856 21 R HN 0.329 nan 8.270 nan 0.000 0.436 22 A N 1.000 123.842 122.820 0.036 0.000 2.019 22 A HA -0.101 4.219 4.320 0.000 0.000 0.219 22 A C 1.993 179.583 177.584 0.010 0.000 1.164 22 A CA 1.612 53.659 52.037 0.016 0.000 0.644 22 A CB -0.285 18.724 19.000 0.016 0.000 0.805 22 A HN 0.228 nan 8.150 nan 0.000 0.449 23 V N -4.655 115.287 119.914 0.047 0.000 3.342 23 V HA 0.618 4.738 4.120 0.000 0.000 0.322 23 V C 1.071 177.118 176.094 -0.078 0.000 1.370 23 V CA 0.587 62.899 62.300 0.020 0.000 1.170 23 V CB -0.667 31.210 31.823 0.090 0.000 1.101 23 V HN 1.272 nan 8.190 nan 0.000 0.442 24 G N -1.060 107.676 108.800 -0.107 0.000 2.211 24 G HA2 -0.218 3.742 3.960 0.000 0.000 0.201 24 G HA3 -0.218 3.742 3.960 0.000 0.000 0.201 24 G C -0.338 174.317 174.900 -0.408 0.000 0.997 24 G CA -0.293 44.630 45.100 -0.294 0.000 0.652 24 G HN 0.523 nan 8.290 nan 0.000 0.500 25 W N 1.770 122.925 121.300 -0.241 0.000 2.261 25 W HA 0.715 5.375 4.660 0.000 0.000 0.323 25 W C 0.391 176.708 176.519 -0.338 0.000 1.243 25 W CA -0.382 56.790 57.345 -0.288 0.000 1.210 25 W CB 0.661 30.035 29.460 -0.143 0.000 1.149 25 W HN -0.019 nan 8.180 nan 0.000 0.562 26 N N 1.437 119.916 118.700 -0.368 0.000 2.321 26 N HA 0.274 5.014 4.740 0.000 0.000 0.290 26 N C -1.290 174.185 175.510 -0.059 0.000 1.212 26 N CA -0.919 51.929 53.050 -0.337 0.000 0.767 26 N CB 1.926 40.061 38.487 -0.586 0.000 1.494 26 N HN 0.439 nan 8.380 nan 0.000 0.479 27 E N 0.851 121.158 120.200 0.178 0.000 2.227 27 E HA 0.320 4.670 4.350 0.000 0.000 0.282 27 E C -0.166 176.705 176.600 0.451 0.000 1.015 27 E CA -0.504 56.072 56.400 0.294 0.000 0.823 27 E CB 1.617 31.418 29.700 0.170 0.000 1.081 27 E HN 0.265 nan 8.360 nan 0.000 0.396 28 L N 2.430 123.902 121.223 0.415 0.000 2.456 28 L HA 0.105 4.445 4.340 0.000 0.000 0.272 28 L C 0.797 177.741 176.870 0.123 0.000 1.189 28 L CA 0.132 55.095 54.840 0.205 0.000 0.846 28 L CB 0.392 42.496 42.059 0.076 0.000 1.111 28 L HN 0.663 nan 8.230 nan 0.000 0.475 29 E N 1.817 122.055 120.200 0.064 0.000 2.044 29 E HA 0.488 4.838 4.350 0.000 0.000 0.282 29 E C 0.724 177.336 176.600 0.020 0.000 1.031 29 E CA 0.086 56.515 56.400 0.050 0.000 0.824 29 E CB 0.951 30.677 29.700 0.043 0.000 1.076 29 E HN 0.882 nan 8.360 nan 0.000 0.395 30 G N 2.285 111.102 108.800 0.028 0.000 2.480 30 G HA2 -0.116 3.844 3.960 0.000 0.000 0.193 30 G HA3 -0.116 3.844 3.960 0.000 0.000 0.193 30 G C 0.483 175.397 174.900 0.024 0.000 1.004 30 G CA 0.113 45.222 45.100 0.016 0.000 0.696 30 G HN 1.269 nan 8.290 nan 0.000 0.478 31 R N -0.115 120.408 120.500 0.037 0.000 2.680 31 R HA 0.597 4.937 4.340 0.000 0.000 0.269 31 R C -2.076 174.265 176.300 0.069 0.000 1.026 31 R CA -0.791 55.337 56.100 0.046 0.000 0.889 31 R CB 1.093 31.417 30.300 0.041 0.000 1.241 31 R HN -0.027 nan 8.270 nan 0.000 0.463 32 D N 1.299 121.738 120.400 0.065 0.000 2.435 32 D HA 0.493 5.133 4.640 0.000 0.000 0.230 32 D C -1.134 175.221 176.300 0.091 0.000 1.215 32 D CA 0.358 54.402 54.000 0.074 0.000 0.947 32 D CB 0.608 41.441 40.800 0.056 0.000 1.048 32 D HN 0.764 nan 8.370 nan 0.000 0.512 33 A N 2.873 125.771 122.820 0.130 0.000 2.608 33 A HA 0.607 4.927 4.320 0.000 0.000 0.292 33 A C -0.900 176.839 177.584 0.259 0.000 1.066 33 A CA -0.903 51.235 52.037 0.168 0.000 0.676 33 A CB 0.747 19.847 19.000 0.167 0.000 1.277 33 A HN 0.460 nan 8.150 nan 0.000 0.413 34 I N -1.080 119.667 120.570 0.294 0.000 2.648 34 I HA 1.004 5.174 4.170 0.000 0.000 0.304 34 I C -0.653 175.854 176.117 0.649 0.000 1.009 34 I CA -0.910 60.635 61.300 0.408 0.000 1.114 34 I CB 1.824 39.978 38.000 0.257 0.000 1.293 34 I HN 0.823 nan 8.210 nan 0.000 0.449 35 F N 1.633 121.841 119.950 0.430 0.000 2.645 35 F HA 0.831 5.358 4.527 0.000 0.000 0.310 35 F C -1.181 174.524 175.800 -0.157 0.000 1.102 35 F CA -1.126 57.016 58.000 0.237 0.000 0.952 35 F CB 1.657 40.744 39.000 0.146 0.000 1.326 35 F HN 0.758 nan 8.300 nan 0.000 0.456 36 K N 1.711 121.729 120.400 -0.636 0.000 2.557 36 K HA 0.394 4.714 4.320 0.000 0.000 0.257 36 K C -2.057 174.101 176.600 -0.736 0.000 0.933 36 K CA -0.677 54.994 56.287 -1.026 0.000 0.820 36 K CB 2.272 33.593 32.500 -1.965 0.000 1.330 36 K HN 0.875 nan 8.250 nan 0.000 0.432 37 Q N 3.323 122.768 119.800 -0.592 0.000 2.278 37 Q HA 0.403 4.743 4.340 0.000 0.000 0.257 37 Q C -1.743 173.938 176.000 -0.531 0.000 0.928 37 Q CA -0.142 55.457 55.803 -0.339 0.000 0.932 37 Q CB 0.592 29.273 28.738 -0.094 0.000 1.221 37 Q HN 0.395 nan 8.270 nan 0.000 0.434 38 F N 2.450 122.160 119.950 -0.400 0.000 2.458 38 F HA 0.463 4.990 4.527 0.000 0.000 0.330 38 F C -0.222 175.117 175.800 -0.768 0.000 1.082 38 F CA -0.508 57.164 58.000 -0.547 0.000 0.995 38 F CB 1.493 40.171 39.000 -0.536 0.000 1.170 38 F HN 0.585 nan 8.300 nan 0.000 0.478 39 H N 1.630 120.374 119.070 -0.542 0.000 2.589 39 H HA 0.579 5.135 4.556 0.000 0.000 0.351 39 H C -1.208 173.686 175.328 -0.724 0.000 1.074 39 H CA -0.688 55.108 56.048 -0.420 0.000 1.203 39 H CB 1.388 31.014 29.762 -0.228 0.000 1.558 39 H HN 0.341 nan 8.280 nan 0.000 0.522 40 F N 0.121 120.082 119.950 0.018 0.000 2.639 40 F HA 0.452 4.979 4.527 0.000 0.000 0.339 40 F C 1.590 177.375 175.800 -0.026 0.000 1.071 40 F CA -0.827 57.143 58.000 -0.050 0.000 0.994 40 F CB 0.813 39.734 39.000 -0.133 0.000 1.341 40 F HN 0.566 nan 8.300 nan 0.000 0.498 41 K N -0.276 120.223 120.400 0.165 0.000 2.057 41 K HA 0.043 4.363 4.320 0.000 0.000 0.206 41 K C 0.092 176.730 176.600 0.064 0.000 1.050 41 K CA 2.294 58.640 56.287 0.098 0.000 0.935 41 K CB -1.032 31.515 32.500 0.078 0.000 0.715 41 K HN 0.784 nan 8.250 nan 0.000 0.439 42 D N -4.591 115.792 120.400 -0.028 0.000 2.759 42 D HA 0.255 4.895 4.640 0.000 0.000 0.321 42 D C 0.357 176.419 176.300 -0.396 0.000 1.267 42 D CA -0.646 53.194 54.000 -0.267 0.000 0.933 42 D CB -0.218 40.561 40.800 -0.035 0.000 1.431 42 D HN -0.065 nan 8.370 nan 0.000 0.504 43 F N 0.668 120.165 119.950 -0.756 0.000 2.206 43 F HA -0.017 4.510 4.527 0.000 0.000 0.298 43 F C 1.822 177.519 175.800 -0.172 0.000 1.090 43 F CA 1.536 59.279 58.000 -0.428 0.000 1.323 43 F CB -0.203 38.637 39.000 -0.266 0.000 1.028 43 F HN 0.412 nan 8.300 nan 0.000 0.492 44 N N 1.031 119.655 118.700 -0.127 0.000 2.061 44 N HA -0.242 4.498 4.740 0.000 0.000 0.193 44 N C 2.006 177.366 175.510 -0.250 0.000 1.030 44 N CA 1.823 54.775 53.050 -0.162 0.000 0.856 44 N CB -0.186 38.282 38.487 -0.032 0.000 1.023 44 N HN 0.372 nan 8.380 nan 0.000 0.424 45 R N 0.265 120.624 120.500 -0.235 0.000 2.073 45 R HA 0.046 4.386 4.340 0.000 0.000 0.229 45 R C 2.410 178.340 176.300 -0.616 0.000 1.120 45 R CA 1.147 57.061 56.100 -0.310 0.000 0.967 45 R CB -0.335 29.861 30.300 -0.172 0.000 0.862 45 R HN 0.235 nan 8.270 nan 0.000 0.436 46 A N 0.692 123.138 122.820 -0.624 0.000 1.902 46 A HA -0.191 4.130 4.320 0.000 0.000 0.217 46 A C 1.913 179.165 177.584 -0.553 0.000 1.181 46 A CA 1.186 52.792 52.037 -0.718 0.000 0.623 46 A CB -0.546 18.306 19.000 -0.247 0.000 0.818 46 A HN 0.327 nan 8.150 nan 0.000 0.443 47 F N 0.739 120.210 119.950 -0.798 0.000 2.367 47 F HA 0.135 4.662 4.527 0.000 0.000 0.298 47 F C 2.285 177.815 175.800 -0.449 0.000 1.094 47 F CA 0.841 58.407 58.000 -0.723 0.000 1.409 47 F CB -0.408 37.949 39.000 -1.072 0.000 1.064 47 F HN 0.219 nan 8.300 nan 0.000 0.528 48 G N -0.242 108.348 108.800 -0.350 0.000 2.418 48 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 48 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 48 G C 1.644 176.377 174.900 -0.278 0.000 1.158 48 G CA 0.841 45.787 45.100 -0.257 0.000 0.771 48 G HN 0.426 nan 8.290 nan 0.000 0.545 49 F N 1.372 121.006 119.950 -0.525 0.000 2.075 49 F HA -0.025 4.502 4.527 0.000 0.000 0.297 49 F C 2.711 178.301 175.800 -0.349 0.000 1.113 49 F CA 1.769 59.487 58.000 -0.471 0.000 1.218 49 F CB -0.264 38.253 39.000 -0.804 0.000 0.984 49 F HN 0.084 nan 8.300 nan 0.000 0.472 50 M N 0.350 119.568 119.600 -0.636 0.000 2.149 50 M HA -0.208 4.272 4.480 0.000 0.000 0.261 50 M C 2.464 178.465 176.300 -0.499 0.000 1.064 50 M CA 1.991 56.841 55.300 -0.750 0.000 1.102 50 M CB -0.689 31.213 32.600 -1.163 0.000 1.369 50 M HN 0.436 nan 8.290 nan 0.000 0.408 51 S N 0.517 115.852 115.700 -0.609 0.000 2.368 51 S HA -0.133 4.337 4.470 0.000 0.000 0.225 51 S C 1.939 176.436 174.600 -0.171 0.000 1.030 51 S CA 0.969 58.948 58.200 -0.369 0.000 0.999 51 S CB -0.516 62.502 63.200 -0.304 0.000 0.844 51 S HN 0.467 nan 8.310 nan 0.000 0.459 52 R N 0.448 120.856 120.500 -0.154 0.000 2.092 52 R HA 0.074 4.414 4.340 0.000 0.000 0.231 52 R C 2.338 178.674 176.300 0.060 0.000 1.119 52 R CA 1.300 57.387 56.100 -0.021 0.000 0.970 52 R CB -0.670 29.627 30.300 -0.005 0.000 0.864 52 R HN 0.367 nan 8.270 nan 0.000 0.440 53 V N 0.985 120.867 119.914 -0.054 0.000 2.427 53 V HA -0.185 3.935 4.120 0.000 0.000 0.248 53 V C 2.421 178.474 176.094 -0.067 0.000 1.051 53 V CA 1.813 64.103 62.300 -0.018 0.000 1.048 53 V CB -0.534 31.177 31.823 -0.186 0.000 0.666 53 V HN 0.366 nan 8.190 nan 0.000 0.456 54 A N -0.091 122.735 122.820 0.009 0.000 1.902 54 A HA -0.154 4.166 4.320 0.000 0.000 0.217 54 A C 2.203 179.751 177.584 -0.060 0.000 1.181 54 A CA 1.704 53.748 52.037 0.012 0.000 0.623 54 A CB -0.500 18.548 19.000 0.080 0.000 0.818 54 A HN 0.502 nan 8.150 nan 0.000 0.443 55 L N -1.259 119.926 121.223 -0.064 0.000 2.046 55 L HA -0.230 4.110 4.340 0.000 0.000 0.208 55 L C 2.841 179.609 176.870 -0.169 0.000 1.077 55 L CA 1.758 56.549 54.840 -0.082 0.000 0.747 55 L CB -0.428 41.600 42.059 -0.052 0.000 0.896 55 L HN 0.439 nan 8.230 nan 0.000 0.432 56 Q N -0.030 119.611 119.800 -0.265 0.000 2.167 56 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 56 Q C 2.165 177.933 176.000 -0.388 0.000 0.970 56 Q CA 1.583 57.098 55.803 -0.481 0.000 0.855 56 Q CB -0.137 27.983 28.738 -1.030 0.000 0.911 56 Q HN 0.439 nan 8.270 nan 0.000 0.438 57 A N 0.334 122.947 122.820 -0.345 0.000 1.902 57 A HA -0.169 4.151 4.320 0.000 0.000 0.217 57 A C 1.924 179.228 177.584 -0.466 0.000 1.181 57 A CA 1.613 53.368 52.037 -0.469 0.000 0.623 57 A CB -0.454 18.244 19.000 -0.504 0.000 0.818 57 A HN 0.328 nan 8.150 nan 0.000 0.443 58 E N -0.393 119.660 120.200 -0.245 0.000 2.216 58 E HA -0.117 4.233 4.350 0.000 0.000 0.192 58 E C 1.940 178.468 176.600 -0.121 0.000 0.988 58 E CA 1.025 57.358 56.400 -0.112 0.000 0.834 58 E CB -0.184 29.501 29.700 -0.024 0.000 0.772 58 E HN 0.747 nan 8.360 nan 0.000 0.479 59 K N 0.695 120.996 120.400 -0.166 0.000 2.097 59 K HA -0.048 4.272 4.320 0.000 0.000 0.205 59 K C 1.853 178.363 176.600 -0.150 0.000 1.050 59 K CA 0.792 56.989 56.287 -0.151 0.000 0.938 59 K CB 0.094 32.479 32.500 -0.193 0.000 0.718 59 K HN 0.069 nan 8.250 nan 0.000 0.442 60 L N 0.125 121.233 121.223 -0.191 0.000 2.585 60 L HA 0.090 4.430 4.340 0.000 0.000 0.226 60 L C 0.075 176.874 176.870 -0.118 0.000 1.113 60 L CA -0.006 54.740 54.840 -0.158 0.000 0.876 60 L CB -0.002 41.947 42.059 -0.183 0.000 1.072 60 L HN 0.248 nan 8.230 nan 0.000 0.468 61 D N 0.655 120.968 120.400 -0.145 0.000 2.699 61 D HA -0.289 4.351 4.640 0.000 0.000 0.239 61 D C -0.205 176.065 176.300 -0.049 0.000 1.136 61 D CA 0.805 54.762 54.000 -0.071 0.000 0.668 61 D CB -1.067 39.745 40.800 0.021 0.000 1.060 61 D HN 0.485 nan 8.370 nan 0.000 0.429 62 H N -0.176 118.648 119.070 -0.410 0.000 2.782 62 H HA 0.561 5.117 4.556 0.000 0.000 0.347 62 H C -0.978 174.033 175.328 -0.527 0.000 1.038 62 H CA -0.622 55.254 56.048 -0.286 0.000 1.255 62 H CB 0.800 30.438 29.762 -0.206 0.000 1.623 62 H HN 0.185 nan 8.280 nan 0.000 0.525 63 H N 4.514 123.280 119.070 -0.507 0.000 2.569 63 H HA 0.398 4.954 4.556 0.000 0.000 0.357 63 H C -2.304 172.713 175.328 -0.518 0.000 1.153 63 H CA -1.896 53.886 56.048 -0.444 0.000 1.193 63 H CB 1.439 31.020 29.762 -0.301 0.000 1.602 63 H HN 0.498 nan 8.280 nan 0.000 0.523 64 P HA 0.135 nan 4.420 nan 0.000 0.282 64 P C -0.716 176.340 177.300 -0.407 0.000 1.259 64 P CA -0.676 62.127 63.100 -0.496 0.000 0.826 64 P CB 1.576 32.792 31.700 -0.806 0.000 1.064 65 E N 2.306 122.440 120.200 -0.110 0.000 2.035 65 E HA 0.296 4.646 4.350 0.000 0.000 0.271 65 E C -1.162 175.622 176.600 0.307 0.000 0.953 65 E CA -0.706 55.744 56.400 0.083 0.000 0.777 65 E CB 0.298 30.075 29.700 0.128 0.000 1.104 65 E HN 0.328 nan 8.360 nan 0.000 0.408 66 W N 4.203 125.632 121.300 0.215 0.000 2.864 66 W HA 0.591 5.251 4.660 0.000 0.000 0.343 66 W C -1.991 174.727 176.519 0.332 0.000 1.109 66 W CA -2.230 55.284 57.345 0.283 0.000 1.192 66 W CB -0.106 29.486 29.460 0.219 0.000 1.426 66 W HN 0.283 nan 8.180 nan 0.000 0.529 67 F N 4.034 124.223 119.950 0.398 0.000 2.493 67 F HA 0.483 5.010 4.527 0.000 0.000 0.329 67 F C -0.782 175.123 175.800 0.175 0.000 1.126 67 F CA -1.160 56.970 58.000 0.217 0.000 0.937 67 F CB 1.221 40.316 39.000 0.157 0.000 1.146 67 F HN 0.545 nan 8.300 nan 0.000 0.442 68 N N 5.424 123.810 118.700 -0.523 0.000 2.258 68 N HA 0.616 5.356 4.740 0.000 0.000 0.299 68 N C -2.275 172.905 175.510 -0.550 0.000 1.047 68 N CA -0.428 52.381 53.050 -0.403 0.000 0.814 68 N CB 2.317 40.705 38.487 -0.165 0.000 1.413 68 N HN 0.453 nan 8.380 nan 0.000 0.478 69 V N 5.340 125.062 119.914 -0.320 0.000 2.462 69 V HA 0.239 4.359 4.120 0.000 0.000 0.288 69 V C 0.061 176.222 176.094 0.112 0.000 1.020 69 V CA -0.469 61.740 62.300 -0.151 0.000 0.857 69 V CB 0.141 31.888 31.823 -0.126 0.000 1.013 69 V HN 0.930 nan 8.190 nan 0.000 0.431 70 Y N 5.206 125.511 120.300 0.008 0.000 2.778 70 Y HA -0.468 4.083 4.550 0.000 0.000 0.474 70 Y C 1.771 177.841 175.900 0.285 0.000 1.113 70 Y CA 2.732 60.903 58.100 0.117 0.000 2.828 70 Y CB -0.710 37.776 38.460 0.042 0.000 1.132 70 Y HN 0.798 nan 8.280 nan 0.000 0.612 71 N N 1.924 120.565 118.700 -0.099 0.000 2.336 71 N HA 0.116 4.856 4.740 0.000 0.000 0.189 71 N C -0.635 174.967 175.510 0.152 0.000 1.113 71 N CA 0.682 53.684 53.050 -0.080 0.000 0.858 71 N CB 0.046 38.480 38.487 -0.089 0.000 0.970 71 N HN 0.562 nan 8.380 nan 0.000 0.471 72 K N 0.235 120.714 120.400 0.133 0.000 2.164 72 K HA 0.577 4.897 4.320 0.000 0.000 0.258 72 K C -1.123 175.541 176.600 0.107 0.000 0.951 72 K CA -0.796 55.533 56.287 0.070 0.000 0.844 72 K CB 2.868 35.387 32.500 0.032 0.000 1.099 72 K HN -0.204 nan 8.250 nan 0.000 0.435 73 V N 2.825 122.843 119.914 0.173 0.000 2.524 73 V HA 0.133 4.253 4.120 0.000 0.000 0.297 73 V C -0.860 175.475 176.094 0.401 0.000 1.035 73 V CA -0.904 61.569 62.300 0.288 0.000 0.867 73 V CB 1.286 33.367 31.823 0.431 0.000 1.004 73 V HN 0.767 nan 8.190 nan 0.000 0.426 74 H N 6.003 125.281 119.070 0.347 0.000 2.488 74 H HA 0.639 5.195 4.556 0.000 0.000 0.322 74 H C -1.225 174.392 175.328 0.481 0.000 1.078 74 H CA -0.422 55.856 56.048 0.384 0.000 1.260 74 H CB 1.466 31.454 29.762 0.377 0.000 1.425 74 H HN 0.573 nan 8.280 nan 0.000 0.471 75 I N 4.358 125.128 120.570 0.334 0.000 2.465 75 I HA 0.170 4.340 4.170 0.000 0.000 0.291 75 I C -0.148 176.232 176.117 0.439 0.000 1.014 75 I CA -0.593 60.992 61.300 0.475 0.000 1.093 75 I CB 2.217 40.541 38.000 0.541 0.000 1.267 75 I HN 0.459 nan 8.210 nan 0.000 0.431 76 T N 6.883 121.711 114.554 0.457 0.000 2.824 76 T HA 0.648 4.998 4.350 0.000 0.000 0.282 76 T C -0.446 174.439 174.700 0.310 0.000 0.993 76 T CA -0.500 61.862 62.100 0.436 0.000 0.967 76 T CB 1.471 70.553 68.868 0.358 0.000 0.960 76 T HN 0.276 nan 8.240 nan 0.000 0.441 77 L N 3.083 124.493 121.223 0.312 0.000 2.365 77 L HA 0.834 5.174 4.340 0.000 0.000 0.273 77 L C -0.103 176.854 176.870 0.146 0.000 1.000 77 L CA -0.724 54.218 54.840 0.170 0.000 0.819 77 L CB 1.966 44.096 42.059 0.119 0.000 1.284 77 L HN 0.854 nan 8.230 nan 0.000 0.418 78 S N 0.274 116.044 115.700 0.116 0.000 2.578 78 S HA 0.501 4.971 4.470 0.000 0.000 0.272 78 S C -0.969 173.721 174.600 0.149 0.000 1.145 78 S CA -0.810 57.460 58.200 0.117 0.000 0.835 78 S CB 1.926 65.182 63.200 0.093 0.000 1.104 78 S HN 0.386 nan 8.310 nan 0.000 0.458 79 T N 1.697 116.340 114.554 0.148 0.000 2.756 79 T HA 0.596 4.946 4.350 0.000 0.000 0.290 79 T C 1.467 176.224 174.700 0.095 0.000 0.985 79 T CA 0.124 62.336 62.100 0.186 0.000 0.955 79 T CB 0.588 69.514 68.868 0.096 0.000 0.930 79 T HN 0.994 nan 8.240 nan 0.000 0.451 80 H N 1.697 120.818 119.070 0.085 0.000 2.423 80 H HA 0.035 4.591 4.556 0.000 0.000 0.297 80 H C 1.954 177.307 175.328 0.043 0.000 1.075 80 H CA 1.967 58.045 56.048 0.050 0.000 1.342 80 H CB -0.359 29.424 29.762 0.035 0.000 1.395 80 H HN 0.795 nan 8.280 nan 0.000 0.530 81 E N -0.008 120.220 120.200 0.048 0.000 2.160 81 E HA -0.132 4.218 4.350 0.000 0.000 0.195 81 E C 1.746 178.363 176.600 0.028 0.000 0.991 81 E CA 1.635 58.055 56.400 0.033 0.000 0.810 81 E CB -0.267 29.450 29.700 0.028 0.000 0.742 81 E HN 0.899 nan 8.360 nan 0.000 0.466 82 C N -2.117 117.200 119.300 0.029 0.000 3.255 82 C HA 0.786 5.246 4.460 0.000 0.000 0.282 82 C C 0.980 175.988 174.990 0.031 0.000 1.441 82 C CA -0.316 58.719 59.018 0.029 0.000 1.785 82 C CB -0.316 27.439 27.740 0.025 0.000 2.583 82 C HN 0.326 nan 8.230 nan 0.000 0.615 83 A N -0.092 122.748 122.820 0.033 0.000 2.704 83 A HA 0.302 4.622 4.320 0.000 0.000 0.299 83 A C 0.896 178.503 177.584 0.037 0.000 1.507 83 A CA 1.578 53.635 52.037 0.034 0.000 0.776 83 A CB -1.652 17.366 19.000 0.029 0.000 1.027 83 A HN 2.425 nan 8.150 nan 0.000 0.475 84 G N -2.212 106.611 108.800 0.039 0.000 2.340 84 G HA2 0.531 4.491 3.960 0.000 0.000 0.299 84 G HA3 0.531 4.491 3.960 0.000 0.000 0.299 84 G C -0.685 174.234 174.900 0.031 0.000 1.291 84 G CA -0.561 44.563 45.100 0.039 0.000 0.841 84 G HN 0.826 nan 8.290 nan 0.000 0.500 85 L N 1.442 122.679 121.223 0.024 0.000 2.453 85 L HA 0.496 4.836 4.340 0.000 0.000 0.272 85 L C 0.988 177.825 176.870 -0.056 0.000 1.182 85 L CA 0.115 54.954 54.840 -0.002 0.000 0.858 85 L CB 1.073 43.134 42.059 0.003 0.000 1.120 85 L HN 0.817 nan 8.230 nan 0.000 0.474 86 S N 0.366 116.001 115.700 -0.108 0.000 2.720 86 S HA 0.499 4.969 4.470 0.000 0.000 0.287 86 S C 0.637 175.100 174.600 -0.228 0.000 1.168 86 S CA -0.109 57.965 58.200 -0.209 0.000 0.832 86 S CB 1.531 64.589 63.200 -0.237 0.000 1.166 86 S HN 0.567 nan 8.310 nan 0.000 0.493 87 E N 0.438 120.471 120.200 -0.278 0.000 2.265 87 E HA -0.093 4.257 4.350 0.000 0.000 0.196 87 E C 1.882 178.334 176.600 -0.246 0.000 0.996 87 E CA 1.564 57.830 56.400 -0.223 0.000 0.832 87 E CB -0.838 28.742 29.700 -0.201 0.000 0.756 87 E HN 0.685 nan 8.360 nan 0.000 0.491 88 R N 0.222 120.515 120.500 -0.344 0.000 2.120 88 R HA -0.076 4.264 4.340 0.000 0.000 0.234 88 R C 1.907 177.940 176.300 -0.444 0.000 1.123 88 R CA 1.460 57.247 56.100 -0.521 0.000 0.975 88 R CB -0.021 29.705 30.300 -0.957 0.000 0.866 88 R HN 0.454 nan 8.270 nan 0.000 0.446 89 D N 0.491 120.720 120.400 -0.284 0.000 2.162 89 D HA -0.081 4.559 4.640 0.000 0.000 0.203 89 D C 1.947 178.139 176.300 -0.181 0.000 0.967 89 D CA 0.825 54.764 54.000 -0.102 0.000 0.840 89 D CB 0.073 40.854 40.800 -0.032 0.000 0.972 89 D HN 0.090 nan 8.370 nan 0.000 0.482 90 I N 1.896 122.352 120.570 -0.190 0.000 2.226 90 I HA -0.194 3.977 4.170 0.000 0.000 0.245 90 I C 1.913 177.932 176.117 -0.163 0.000 1.100 90 I CA 0.986 62.169 61.300 -0.194 0.000 1.374 90 I CB -1.045 36.867 38.000 -0.148 0.000 1.057 90 I HN -0.021 nan 8.210 nan 0.000 0.413 91 N N 0.866 119.484 118.700 -0.137 0.000 2.142 91 N HA -0.142 4.598 4.740 0.000 0.000 0.186 91 N C 1.899 177.384 175.510 -0.043 0.000 1.023 91 N CA 0.876 53.874 53.050 -0.087 0.000 0.852 91 N CB -0.443 37.981 38.487 -0.104 0.000 0.998 91 N HN 0.219 nan 8.380 nan 0.000 0.424 92 L N 1.261 122.448 121.223 -0.061 0.000 2.093 92 L HA 0.077 4.418 4.340 0.000 0.000 0.208 92 L C 2.083 178.969 176.870 0.027 0.000 1.085 92 L CA 1.257 56.100 54.840 0.004 0.000 0.755 92 L CB -0.956 41.120 42.059 0.028 0.000 0.904 92 L HN 0.100 nan 8.230 nan 0.000 0.435 93 A N -1.432 121.303 122.820 -0.142 0.000 1.902 93 A HA -0.188 4.132 4.320 0.000 0.000 0.217 93 A C 2.387 179.934 177.584 -0.061 0.000 1.181 93 A CA 1.986 53.835 52.037 -0.313 0.000 0.623 93 A CB -0.918 17.528 19.000 -0.923 0.000 0.818 93 A HN 0.519 nan 8.150 nan 0.000 0.443 94 S N -1.221 114.449 115.700 -0.050 0.000 2.368 94 S HA -0.124 4.346 4.470 0.000 0.000 0.225 94 S C 1.662 176.327 174.600 0.109 0.000 1.030 94 S CA 1.444 59.663 58.200 0.031 0.000 0.999 94 S CB -0.492 62.714 63.200 0.010 0.000 0.844 94 S HN 0.632 nan 8.310 nan 0.000 0.459 95 F N 2.137 122.091 119.950 0.006 0.000 2.146 95 F HA -0.024 4.503 4.527 0.000 0.000 0.298 95 F C 1.854 177.701 175.800 0.078 0.000 1.096 95 F CA 1.035 59.047 58.000 0.020 0.000 1.275 95 F CB -0.356 38.628 39.000 -0.026 0.000 1.008 95 F HN 0.096 nan 8.300 nan 0.000 0.480 96 I N 0.243 120.927 120.570 0.190 0.000 2.208 96 I HA -0.281 3.889 4.170 0.000 0.000 0.245 96 I C 2.302 178.585 176.117 0.275 0.000 1.097 96 I CA 1.273 62.700 61.300 0.211 0.000 1.363 96 I CB -0.478 37.751 38.000 0.382 0.000 1.051 96 I HN 0.145 nan 8.210 nan 0.000 0.413 97 E N 0.571 120.959 120.200 0.313 0.000 2.110 97 E HA -0.235 4.115 4.350 0.000 0.000 0.193 97 E C 2.163 178.847 176.600 0.140 0.000 0.988 97 E CA 1.186 57.779 56.400 0.321 0.000 0.804 97 E CB -0.242 29.633 29.700 0.292 0.000 0.745 97 E HN 0.621 nan 8.360 nan 0.000 0.458 98 Q N 0.142 119.935 119.800 -0.011 0.000 2.119 98 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 98 Q C 2.356 178.289 176.000 -0.113 0.000 0.972 98 Q CA 1.246 56.991 55.803 -0.096 0.000 0.847 98 Q CB -0.002 28.611 28.738 -0.208 0.000 0.903 98 Q HN 0.113 nan 8.270 nan 0.000 0.433 99 V N 1.051 120.856 119.914 -0.180 0.000 2.358 99 V HA -0.230 3.890 4.120 0.000 0.000 0.246 99 V C 2.326 178.516 176.094 0.160 0.000 1.047 99 V CA 1.586 63.852 62.300 -0.057 0.000 1.035 99 V CB -1.028 30.751 31.823 -0.074 0.000 0.658 99 V HN 0.374 nan 8.190 nan 0.000 0.452 100 A N 0.017 122.992 122.820 0.258 0.000 1.997 100 A HA -0.206 4.114 4.320 0.000 0.000 0.221 100 A C 2.372 180.051 177.584 0.159 0.000 1.172 100 A CA 2.312 54.479 52.037 0.216 0.000 0.645 100 A CB -0.695 18.477 19.000 0.288 0.000 0.813 100 A HN 0.380 nan 8.150 nan 0.000 0.454 101 V N 0.590 120.568 119.914 0.106 0.000 2.379 101 V HA -0.199 3.921 4.120 0.000 0.000 0.245 101 V C 2.889 179.017 176.094 0.056 0.000 1.044 101 V CA 2.170 64.509 62.300 0.065 0.000 1.036 101 V CB -0.820 31.026 31.823 0.040 0.000 0.664 101 V HN 0.826 nan 8.190 nan 0.000 0.453 102 S N -0.989 114.739 115.700 0.047 0.000 2.469 102 S HA -0.013 4.457 4.470 0.000 0.000 0.238 102 S C 1.022 175.647 174.600 0.041 0.000 0.998 102 S CA 0.790 59.008 58.200 0.030 0.000 0.957 102 S CB -0.247 62.959 63.200 0.010 0.000 0.764 102 S HN 0.349 nan 8.310 nan 0.000 0.514 103 M N 0.000 119.649 119.600 0.081 0.000 2.572 103 M HA 0.000 4.480 4.480 0.000 0.000 0.227 103 M CA 0.000 55.354 55.300 0.089 0.000 0.988 103 M CB 0.000 32.620 32.600 0.033 0.000 1.302 103 M HN 0.000 nan 8.290 nan 0.000 0.411