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 2qbg_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.899 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 7 G N 0.315 109.115 108.800 -0.001 0.000 2.850 7 G HA2 -0.187 3.773 3.960 0.000 0.000 0.207 7 G HA3 -0.187 3.773 3.960 0.000 0.000 0.207 7 G C 0.596 175.496 174.900 -0.001 0.000 1.302 7 G CA 0.403 45.502 45.100 -0.001 0.000 0.832 7 G HN 1.258 nan 8.290 nan 0.000 0.543 8 S N 1.842 117.541 115.700 -0.001 0.000 2.546 8 S HA 0.528 4.998 4.470 0.000 0.000 0.290 8 S C 0.402 175.001 174.600 -0.001 0.000 1.262 8 S CA 1.616 59.815 58.200 -0.001 0.000 1.083 8 S CB 0.989 64.188 63.200 -0.001 0.000 0.859 8 S HN 1.579 nan 8.310 nan 0.000 0.495 9 T N 2.860 117.413 114.554 -0.001 0.000 2.656 9 T HA 0.289 4.639 4.350 0.000 0.000 0.212 9 T C -1.438 173.261 174.700 -0.002 0.000 2.381 9 T CA -0.547 61.553 62.100 -0.002 0.000 0.967 9 T CB -0.414 68.453 68.868 -0.002 0.000 2.452 9 T HN 0.760 nan 8.240 nan 0.000 0.319 10 R N 0.403 120.902 120.500 -0.002 0.000 3.618 10 R HA 0.084 4.424 4.340 0.000 0.000 0.580 10 R C -0.579 175.719 176.300 -0.002 0.000 0.243 10 R CA 1.107 57.206 56.100 -0.002 0.000 1.793 10 R CB -1.107 29.191 30.300 -0.002 0.000 0.969 10 R HN 1.023 nan 8.270 nan 0.000 0.583 11 N N -1.806 116.893 118.700 -0.003 0.000 4.851 11 N HA 0.174 4.914 4.740 0.000 0.000 0.190 11 N C -0.620 174.888 175.510 -0.003 0.000 1.101 11 N CA 0.373 53.421 53.050 -0.003 0.000 0.958 11 N CB 0.834 39.319 38.487 -0.003 0.000 1.570 11 N HN 0.747 nan 8.380 nan 0.000 0.601 12 G N 1.480 110.278 108.800 -0.003 0.000 2.684 12 G HA2 0.325 4.285 3.960 0.000 0.000 0.255 12 G HA3 0.325 4.285 3.960 0.000 0.000 0.255 12 G C 0.597 175.495 174.900 -0.004 0.000 1.219 12 G CA 0.196 45.293 45.100 -0.004 0.000 0.901 12 G HN 0.640 nan 8.290 nan 0.000 0.548 13 R N -0.918 119.580 120.500 -0.004 0.000 2.568 13 R HA 0.273 4.613 4.340 0.000 0.000 0.206 13 R C 1.744 178.041 176.300 -0.005 0.000 1.178 13 R CA -0.015 56.082 56.100 -0.004 0.000 1.040 13 R CB -0.485 29.812 30.300 -0.005 0.000 1.562 13 R HN 0.529 nan 8.270 nan 0.000 0.512 14 D N 0.023 120.420 120.400 -0.005 0.000 2.212 14 D HA -0.126 4.514 4.640 0.000 0.000 0.197 14 D C -0.246 176.051 176.300 -0.006 0.000 1.004 14 D CA 2.478 56.475 54.000 -0.005 0.000 0.864 14 D CB -0.247 40.550 40.800 -0.005 0.000 1.027 14 D HN 0.406 nan 8.370 nan 0.000 0.455 15 S N 0.377 116.073 115.700 -0.007 0.000 3.527 15 S HA -0.161 4.309 4.470 0.000 0.000 0.409 15 S C 0.783 175.378 174.600 -0.008 0.000 0.900 15 S CA 0.313 58.508 58.200 -0.008 0.000 1.320 15 S CB -0.700 62.496 63.200 -0.007 0.000 0.915 15 S HN 0.240 nan 8.310 nan 0.000 0.575 16 E N 1.736 121.931 120.200 -0.009 0.000 2.002 16 E HA 0.008 4.358 4.350 0.000 0.000 0.213 16 E C 1.136 177.731 176.600 -0.009 0.000 1.024 16 E CA 1.217 57.612 56.400 -0.009 0.000 0.876 16 E CB -0.889 28.805 29.700 -0.011 0.000 0.799 16 E HN 1.837 nan 8.360 nan 0.000 0.497 17 A N 1.290 124.103 122.820 -0.011 0.000 1.478 17 A HA -0.064 4.256 4.320 0.000 0.000 0.209 17 A C 0.172 177.752 177.584 -0.007 0.000 1.187 17 A CA 1.452 53.483 52.037 -0.010 0.000 0.583 17 A CB -1.106 17.890 19.000 -0.007 0.000 1.272 17 A HN 0.328 nan 8.150 nan 0.000 0.177 18 K N 0.162 120.558 120.400 -0.007 0.000 3.558 18 K HA 0.564 4.884 4.320 0.000 0.000 0.437 18 K C -1.223 175.382 176.600 0.008 0.000 0.918 18 K CA -0.524 55.764 56.287 0.001 0.000 0.758 18 K CB 0.329 32.827 32.500 -0.003 0.000 1.442 18 K HN 0.759 nan 8.250 nan 0.000 0.542 19 R N 1.583 122.095 120.500 0.021 0.000 2.202 19 R HA 0.417 4.757 4.340 0.000 0.000 0.334 19 R C 0.140 176.424 176.300 -0.027 0.000 1.036 19 R CA 0.048 56.173 56.100 0.042 0.000 0.878 19 R CB 0.031 30.397 30.300 0.109 0.000 1.067 19 R HN 0.435 nan 8.270 nan 0.000 0.457 20 L N 0.755 121.926 121.223 -0.087 0.000 2.766 20 L HA 0.386 4.726 4.340 0.000 0.000 0.242 20 L C 0.876 177.526 176.870 -0.367 0.000 1.136 20 L CA -0.035 54.712 54.840 -0.154 0.000 0.933 20 L CB 0.800 42.789 42.059 -0.117 0.000 1.241 20 L HN 0.746 nan 8.230 nan 0.000 0.522 21 G N 1.242 109.797 108.800 -0.407 0.000 4.729 21 G HA2 0.367 4.327 3.960 0.000 0.000 0.258 21 G HA3 0.367 4.327 3.960 0.000 0.000 0.258 21 G C -0.042 174.627 174.900 -0.384 0.000 1.188 21 G CA -0.232 44.378 45.100 -0.816 0.000 0.866 21 G HN -0.044 nan 8.290 nan 0.000 0.562 22 V N 0.048 119.873 119.914 -0.149 0.000 2.557 22 V HA 0.441 4.561 4.120 0.000 0.000 0.301 22 V C 0.762 177.097 176.094 0.401 0.000 1.026 22 V CA -0.329 62.132 62.300 0.268 0.000 1.137 22 V CB 0.161 32.065 31.823 0.136 0.000 0.917 22 V HN 1.318 nan 8.190 nan 0.000 0.484 23 K N 2.394 123.155 120.400 0.601 0.000 1.800 23 K HA -0.278 4.042 4.320 0.000 0.000 0.567 23 K C 0.082 176.909 176.600 0.379 0.000 1.766 23 K CA 1.183 57.754 56.287 0.474 0.000 0.996 23 K CB -0.721 31.952 32.500 0.288 0.000 1.627 23 K HN 1.581 nan 8.250 nan 0.000 0.691 24 R N 0.604 121.270 120.500 0.276 0.000 2.619 24 R HA 0.402 4.742 4.340 0.000 0.000 0.268 24 R C -0.604 175.905 176.300 0.349 0.000 0.990 24 R CA 1.131 57.367 56.100 0.226 0.000 1.092 24 R CB -0.022 30.355 30.300 0.129 0.000 0.935 24 R HN 0.446 nan 8.270 nan 0.000 0.415 25 F N -0.246 119.725 119.950 0.034 0.000 2.950 25 F HA 0.463 4.990 4.527 0.000 0.000 0.327 25 F C 1.506 177.313 175.800 0.012 0.000 1.197 25 F CA -0.391 57.623 58.000 0.024 0.000 0.954 25 F CB 1.398 40.411 39.000 0.022 0.000 1.442 25 F HN 0.588 nan 8.300 nan 0.000 0.509 26 G N -0.125 108.772 108.800 0.163 0.000 2.421 26 G HA2 0.207 4.167 3.960 0.000 0.000 0.217 26 G HA3 0.207 4.167 3.960 0.000 0.000 0.217 26 G C 0.816 175.783 174.900 0.111 0.000 1.143 26 G CA 0.381 45.532 45.100 0.085 0.000 0.784 26 G HN 1.380 nan 8.290 nan 0.000 0.541 27 G N 0.517 109.419 108.800 0.169 0.000 2.195 27 G HA2 -0.176 3.784 3.960 0.000 0.000 0.256 27 G HA3 -0.176 3.784 3.960 0.000 0.000 0.256 27 G C 0.229 175.153 174.900 0.041 0.000 0.817 27 G CA 0.694 45.844 45.100 0.084 0.000 1.235 27 G HN 0.622 nan 8.290 nan 0.000 0.358 28 E N 0.729 120.944 120.200 0.025 0.000 3.056 28 E HA 0.374 4.724 4.350 0.000 0.000 0.275 28 E C 2.115 178.708 176.600 -0.012 0.000 1.468 28 E CA 0.259 56.664 56.400 0.008 0.000 1.219 28 E CB -0.177 29.524 29.700 0.001 0.000 1.119 28 E HN 0.212 nan 8.360 nan 0.000 0.710 29 S N -1.371 114.322 115.700 -0.011 0.000 2.423 29 S HA -0.118 4.352 4.470 0.000 0.000 0.238 29 S C 0.490 175.058 174.600 -0.054 0.000 1.028 29 S CA 1.199 59.396 58.200 -0.004 0.000 1.000 29 S CB -0.143 63.062 63.200 0.008 0.000 0.797 29 S HN 0.378 nan 8.310 nan 0.000 0.487 30 V N 1.232 121.061 119.914 -0.142 0.000 5.349 30 V HA 0.174 4.294 4.120 0.000 0.000 0.311 30 V C 0.106 176.012 176.094 -0.315 0.000 1.082 30 V CA -0.342 61.744 62.300 -0.356 0.000 1.755 30 V CB -0.673 30.761 31.823 -0.649 0.000 0.289 30 V HN 0.266 nan 8.190 nan 0.000 0.452 31 L N 2.766 123.867 121.223 -0.204 0.000 1.829 31 L HA 0.259 4.599 4.340 0.000 0.000 0.232 31 L C 2.026 178.776 176.870 -0.200 0.000 1.087 31 L CA 2.223 56.969 54.840 -0.155 0.000 0.988 31 L CB -0.439 41.558 42.059 -0.102 0.000 0.943 31 L HN 0.685 nan 8.230 nan 0.000 0.499 32 A N -3.121 119.590 122.820 -0.182 0.000 1.570 32 A HA 0.365 4.685 4.320 0.000 0.000 0.212 32 A C 1.541 179.033 177.584 -0.154 0.000 1.855 32 A CA 0.881 52.819 52.037 -0.165 0.000 1.415 32 A CB -0.135 18.790 19.000 -0.126 0.000 1.376 32 A HN 0.724 nan 8.150 nan 0.000 0.370 33 G N -0.589 108.103 108.800 -0.181 0.000 2.451 33 G HA2 -0.132 3.828 3.960 0.000 0.000 0.253 33 G HA3 -0.132 3.828 3.960 0.000 0.000 0.253 33 G C 0.530 175.347 174.900 -0.137 0.000 1.033 33 G CA 1.611 46.591 45.100 -0.199 0.000 0.633 33 G HN 2.344 nan 8.290 nan 0.000 0.537 34 S N -1.631 114.014 115.700 -0.092 0.000 2.484 34 S HA 0.320 4.790 4.470 0.000 0.000 0.330 34 S C -0.334 174.247 174.600 -0.031 0.000 0.882 34 S CA 0.339 58.520 58.200 -0.032 0.000 0.851 34 S CB 0.078 63.280 63.200 0.003 0.000 1.146 34 S HN 1.166 nan 8.310 nan 0.000 0.466 35 I N 5.624 126.178 120.570 -0.027 0.000 3.889 35 I HA 0.416 4.586 4.170 0.000 0.000 0.332 35 I C -0.096 176.015 176.117 -0.010 0.000 1.493 35 I CA -0.495 60.792 61.300 -0.022 0.000 1.158 35 I CB -0.067 37.915 38.000 -0.030 0.000 1.117 35 I HN 0.714 nan 8.210 nan 0.000 0.411 36 I N 2.192 122.759 120.570 -0.005 0.000 2.856 36 I HA -0.039 4.131 4.170 0.000 0.000 0.312 36 I C 0.779 176.896 176.117 -0.000 0.000 1.186 36 I CA -0.123 61.175 61.300 -0.004 0.000 2.036 36 I CB -0.894 37.104 38.000 -0.004 0.000 1.589 36 I HN -0.036 nan 8.210 nan 0.000 0.968 37 V N 5.825 125.747 119.914 0.013 0.000 3.996 37 V HA -0.079 4.041 4.120 0.000 0.000 0.296 37 V C 1.340 177.467 176.094 0.056 0.000 1.074 37 V CA -0.376 61.955 62.300 0.051 0.000 1.132 37 V CB -0.040 31.800 31.823 0.028 0.000 1.161 37 V HN 0.912 nan 8.190 nan 0.000 0.475 38 R N -0.415 120.172 120.500 0.145 0.000 3.336 38 R HA -0.174 4.166 4.340 0.000 0.000 0.260 38 R C -0.219 176.030 176.300 -0.085 0.000 1.032 38 R CA 1.145 57.293 56.100 0.079 0.000 0.693 38 R CB -2.262 28.053 30.300 0.025 0.000 1.134 38 R HN 1.057 nan 8.270 nan 0.000 0.433 39 Q N -1.183 118.468 119.800 -0.248 0.000 2.738 39 Q HA 0.591 4.931 4.340 0.000 0.000 0.301 39 Q C -0.732 174.889 176.000 -0.631 0.000 0.901 39 Q CA -0.905 54.675 55.803 -0.373 0.000 0.756 39 Q CB 1.575 30.186 28.738 -0.212 0.000 1.463 39 Q HN 0.193 nan 8.270 nan 0.000 0.432 40 R N -0.671 119.465 120.500 -0.607 0.000 2.707 40 R HA 0.155 4.495 4.340 0.000 0.000 0.101 40 R C 1.245 176.686 176.300 -1.432 0.000 0.851 40 R CA 1.040 56.616 56.100 -0.873 0.000 2.367 40 R CB -0.061 29.824 30.300 -0.693 0.000 1.548 40 R HN 0.790 nan 8.270 nan 0.000 0.505 41 G N -0.238 108.088 108.800 -0.791 0.000 2.595 41 G HA2 -0.052 3.908 3.960 0.000 0.000 0.213 41 G HA3 -0.052 3.908 3.960 0.000 0.000 0.213 41 G C 1.090 175.874 174.900 -0.194 0.000 1.141 41 G CA 0.942 45.802 45.100 -0.400 0.000 0.806 41 G HN 0.213 nan 8.290 nan 0.000 0.530 42 T N 0.658 115.090 114.554 -0.203 0.000 2.759 42 T HA 0.024 4.374 4.350 0.000 0.000 0.269 42 T C 0.550 175.216 174.700 -0.058 0.000 1.042 42 T CA 1.037 63.082 62.100 -0.092 0.000 1.140 42 T CB 0.011 68.826 68.868 -0.087 0.000 0.864 42 T HN 0.025 nan 8.240 nan 0.000 0.455 43 K N 0.460 120.768 120.400 -0.153 0.000 2.619 43 K HA 0.398 4.718 4.320 0.000 0.000 0.251 43 K C -1.737 174.728 176.600 -0.225 0.000 0.987 43 K CA -0.485 55.752 56.287 -0.084 0.000 0.844 43 K CB 1.309 33.800 32.500 -0.016 0.000 1.237 43 K HN 0.049 nan 8.250 nan 0.000 0.447 44 F N 3.216 123.008 119.950 -0.264 0.000 2.422 44 F HA 0.226 4.753 4.527 0.000 0.000 0.333 44 F C 1.122 176.860 175.800 -0.103 0.000 1.095 44 F CA -0.573 57.185 58.000 -0.404 0.000 1.038 44 F CB 0.860 38.934 39.000 -1.542 0.000 1.156 44 F HN 0.377 nan 8.300 nan 0.000 0.483 45 H N 2.183 121.347 119.070 0.156 0.000 3.017 45 H HA 0.615 5.171 4.556 0.000 0.000 0.276 45 H C -0.710 174.804 175.328 0.311 0.000 1.062 45 H CA -0.644 55.517 56.048 0.188 0.000 1.486 45 H CB -0.448 29.404 29.762 0.150 0.000 1.507 45 H HN 0.639 nan 8.280 nan 0.000 0.508 46 A N 2.652 125.639 122.820 0.278 0.000 2.593 46 A HA 0.746 5.066 4.320 0.000 0.000 0.290 46 A C 0.583 178.243 177.584 0.126 0.000 1.126 46 A CA -0.268 51.901 52.037 0.221 0.000 0.695 46 A CB 1.203 20.423 19.000 0.367 0.000 1.290 46 A HN 1.369 nan 8.150 nan 0.000 0.414 47 G N -0.484 108.354 108.800 0.063 0.000 2.641 47 G HA2 0.206 4.166 3.960 0.000 0.000 0.254 47 G HA3 0.206 4.166 3.960 0.000 0.000 0.254 47 G C 1.213 176.147 174.900 0.057 0.000 1.315 47 G CA 1.036 46.162 45.100 0.044 0.000 0.907 47 G HN 2.318 nan 8.290 nan 0.000 0.572 48 A N 0.017 122.868 122.820 0.052 0.000 2.084 48 A HA -0.005 4.315 4.320 0.000 0.000 0.221 48 A C 1.384 179.026 177.584 0.096 0.000 1.161 48 A CA 2.202 54.276 52.037 0.061 0.000 0.653 48 A CB -0.533 18.500 19.000 0.054 0.000 0.802 48 A HN 1.424 nan 8.150 nan 0.000 0.457 49 N N -0.865 117.900 118.700 0.109 0.000 2.487 49 N HA 0.399 5.139 4.740 0.000 0.000 0.292 49 N C 0.122 175.741 175.510 0.183 0.000 1.108 49 N CA 0.272 53.422 53.050 0.167 0.000 0.956 49 N CB 1.807 40.367 38.487 0.122 0.000 1.176 49 N HN 0.150 nan 8.380 nan 0.000 0.484 50 V N 0.067 120.119 119.914 0.230 0.000 6.171 50 V HA 0.425 4.545 4.120 0.000 0.000 0.072 50 V C 1.592 177.789 176.094 0.172 0.000 0.863 50 V CA 0.192 62.619 62.300 0.213 0.000 1.093 50 V CB -1.134 30.769 31.823 0.133 0.000 1.904 50 V HN 0.775 nan 8.190 nan 0.000 0.585 51 G N 0.041 108.788 108.800 -0.087 0.000 4.608 51 G HA2 -0.451 3.509 3.960 0.000 0.000 0.352 51 G HA3 -0.451 3.509 3.960 0.000 0.000 0.352 51 G C 1.458 176.324 174.900 -0.056 0.000 1.395 51 G CA 2.181 47.146 45.100 -0.225 0.000 1.148 51 G HN 2.409 nan 8.290 nan 0.000 0.804 52 C N 1.829 121.161 119.300 0.054 0.000 3.630 52 C HA 0.148 4.608 4.460 0.000 0.000 0.297 52 C C 1.584 176.538 174.990 -0.061 0.000 1.219 52 C CA 0.559 59.545 59.018 -0.052 0.000 2.284 52 C CB -2.069 25.486 27.740 -0.308 0.000 1.430 52 C HN 2.391 nan 8.230 nan 0.000 0.573 53 G N 2.657 111.460 108.800 0.005 0.000 2.794 53 G HA2 0.270 4.230 3.960 0.000 0.000 0.249 53 G HA3 0.270 4.230 3.960 0.000 0.000 0.249 53 G C 0.861 175.693 174.900 -0.113 0.000 1.236 53 G CA 0.113 45.196 45.100 -0.028 0.000 0.880 53 G HN 1.007 nan 8.290 nan 0.000 0.586 54 R N 0.276 120.701 120.500 -0.125 0.000 2.159 54 R HA -0.175 4.165 4.340 0.000 0.000 0.249 54 R C 1.530 177.615 176.300 -0.359 0.000 1.136 54 R CA 1.779 57.759 56.100 -0.200 0.000 0.951 54 R CB -0.543 29.676 30.300 -0.135 0.000 0.876 54 R HN 0.658 nan 8.270 nan 0.000 0.440 55 D N 1.747 122.001 120.400 -0.243 0.000 2.652 55 D HA -0.098 4.542 4.640 0.000 0.000 0.247 55 D C -0.425 175.766 176.300 -0.182 0.000 1.232 55 D CA -0.011 53.843 54.000 -0.242 0.000 0.863 55 D CB -0.577 40.159 40.800 -0.107 0.000 1.023 55 D HN 0.355 nan 8.370 nan 0.000 0.474 56 H N -1.213 117.812 119.070 -0.076 0.000 2.636 56 H HA -0.162 4.394 4.556 -0.000 0.000 0.312 56 H C -0.430 174.846 175.328 -0.087 0.000 1.106 56 H CA 1.152 57.136 56.048 -0.108 0.000 1.139 56 H CB -2.509 27.179 29.762 -0.123 0.000 1.423 56 H HN 0.226 nan 8.280 nan 0.000 0.407 57 T N 3.130 117.690 114.554 0.011 0.000 2.727 57 T HA 0.177 4.527 4.350 0.000 0.000 0.298 57 T C 1.152 175.870 174.700 0.031 0.000 0.942 57 T CA -0.842 61.264 62.100 0.010 0.000 0.997 57 T CB 0.762 69.629 68.868 -0.002 0.000 0.917 57 T HN 0.147 nan 8.240 nan 0.000 0.487 58 L N 5.657 126.890 121.223 0.016 0.000 2.774 58 L HA 0.016 4.356 4.340 0.000 0.000 0.279 58 L C 1.297 178.206 176.870 0.066 0.000 1.137 58 L CA 0.466 55.331 54.840 0.041 0.000 1.021 58 L CB -1.583 40.473 42.059 -0.005 0.000 1.366 58 L HN 0.695 nan 8.230 nan 0.000 0.471 59 F N 4.487 124.424 119.950 -0.023 0.000 2.155 59 F HA -0.112 4.415 4.527 -0.000 0.000 0.305 59 F C 1.255 177.043 175.800 -0.020 0.000 1.291 59 F CA 1.609 59.598 58.000 -0.018 0.000 1.241 59 F CB 0.122 39.120 39.000 -0.003 0.000 0.919 59 F HN 0.644 nan 8.300 nan 0.000 0.566 60 A N 0.063 123.012 122.820 0.215 0.000 2.434 60 A HA 0.089 4.409 4.320 0.000 0.000 0.680 60 A C 0.132 177.768 177.584 0.087 0.000 0.170 60 A CA 0.102 52.177 52.037 0.063 0.000 0.090 60 A CB -1.736 17.191 19.000 -0.121 0.000 3.936 60 A HN 0.524 nan 8.150 nan 0.000 0.544 61 K N 1.790 122.405 120.400 0.358 0.000 3.013 61 K HA 0.781 5.101 4.320 0.000 0.000 0.321 61 K C 1.446 178.135 176.600 0.148 0.000 1.004 61 K CA 0.403 56.903 56.287 0.355 0.000 1.441 61 K CB -0.155 32.515 32.500 0.284 0.000 1.653 61 K HN 2.153 nan 8.250 nan 0.000 0.661 62 A N 2.104 124.997 122.820 0.123 0.000 2.611 62 A HA -0.132 4.188 4.320 0.000 0.000 0.239 62 A C -0.643 176.973 177.584 0.053 0.000 0.995 62 A CA 0.428 52.510 52.037 0.074 0.000 0.813 62 A CB -0.797 18.240 19.000 0.061 0.000 0.880 62 A HN 0.471 nan 8.150 nan 0.000 0.481 63 D N 0.955 121.379 120.400 0.041 0.000 2.390 63 D HA 0.444 5.084 4.640 0.000 0.000 0.236 63 D C 0.828 177.150 176.300 0.036 0.000 1.189 63 D CA 1.529 55.549 54.000 0.033 0.000 0.887 63 D CB 0.550 41.367 40.800 0.028 0.000 1.198 63 D HN 1.238 nan 8.370 nan 0.000 0.444 64 G N -0.158 108.665 108.800 0.039 0.000 2.332 64 G HA2 0.101 4.061 3.960 0.000 0.000 0.265 64 G HA3 0.101 4.061 3.960 0.000 0.000 0.265 64 G C -1.180 173.752 174.900 0.054 0.000 1.329 64 G CA -0.877 44.248 45.100 0.040 0.000 0.949 64 G HN 0.392 nan 8.290 nan 0.000 0.476 65 K N -0.876 119.556 120.400 0.054 0.000 2.132 65 K HA 0.731 5.051 4.320 0.000 0.000 0.241 65 K C -0.395 176.247 176.600 0.070 0.000 1.000 65 K CA -0.702 55.630 56.287 0.075 0.000 0.911 65 K CB 2.082 34.621 32.500 0.065 0.000 1.093 65 K HN 0.325 nan 8.250 nan 0.000 0.460 66 V N 1.879 121.848 119.914 0.093 0.000 2.630 66 V HA 0.167 4.287 4.120 0.000 0.000 0.305 66 V C 0.623 176.761 176.094 0.073 0.000 1.046 66 V CA -0.413 61.912 62.300 0.042 0.000 0.934 66 V CB 1.637 33.468 31.823 0.013 0.000 1.003 66 V HN 0.719 nan 8.190 nan 0.000 0.451 67 K N 2.163 122.583 120.400 0.034 0.000 2.266 67 K HA 0.371 4.691 4.320 0.000 0.000 0.209 67 K C -0.193 176.543 176.600 0.228 0.000 1.065 67 K CA 0.100 56.450 56.287 0.104 0.000 0.946 67 K CB -0.010 32.533 32.500 0.072 0.000 1.069 67 K HN 0.370 nan 8.250 nan 0.000 0.472 68 F N 1.335 121.332 119.950 0.077 0.000 2.329 68 F HA -0.210 4.317 4.527 -0.000 0.000 0.418 68 F C 0.026 175.874 175.800 0.081 0.000 1.164 68 F CA 0.437 58.484 58.000 0.079 0.000 1.372 68 F CB -0.968 38.069 39.000 0.061 0.000 2.058 68 F HN 0.221 nan 8.300 nan 0.000 0.769 69 E N -0.049 120.318 120.200 0.278 0.000 2.672 69 E HA 0.838 5.188 4.350 0.000 0.000 0.235 69 E C -0.867 175.861 176.600 0.214 0.000 0.906 69 E CA -1.069 55.450 56.400 0.199 0.000 0.973 69 E CB 2.367 32.143 29.700 0.127 0.000 1.478 69 E HN 0.153 nan 8.360 nan 0.000 0.430 70 V N 1.616 121.623 119.914 0.155 0.000 2.777 70 V HA 0.326 4.446 4.120 0.000 0.000 0.267 70 V C -1.803 174.338 176.094 0.078 0.000 1.031 70 V CA -0.278 62.116 62.300 0.158 0.000 0.921 70 V CB 0.892 32.788 31.823 0.121 0.000 1.055 70 V HN 0.483 nan 8.190 nan 0.000 0.485 71 K N 3.352 123.777 120.400 0.041 0.000 2.372 71 K HA 1.004 5.324 4.320 0.000 0.000 0.251 71 K C 0.116 176.642 176.600 -0.124 0.000 1.055 71 K CA 0.237 56.464 56.287 -0.100 0.000 0.879 71 K CB 1.711 34.066 32.500 -0.241 0.000 1.384 71 K HN 1.720 nan 8.250 nan 0.000 0.465 72 G N 1.189 109.895 108.800 -0.157 0.000 2.801 72 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 72 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 72 G C -2.479 172.400 174.900 -0.036 0.000 1.507 72 G CA -1.110 43.914 45.100 -0.126 0.000 0.980 72 G HN 0.376 nan 8.290 nan 0.000 0.589 73 P HA 0.124 nan 4.420 nan 0.000 0.263 73 P C 0.050 177.362 177.300 0.020 0.000 1.168 73 P CA 0.826 63.922 63.100 -0.006 0.000 0.759 73 P CB 0.318 32.010 31.700 -0.013 0.000 0.782 74 K N 2.301 122.717 120.400 0.026 0.000 6.098 74 K HA -0.264 4.056 4.320 0.000 0.000 0.538 74 K C 0.925 177.566 176.600 0.068 0.000 1.338 74 K CA 0.882 57.194 56.287 0.042 0.000 1.473 74 K CB -1.521 31.005 32.500 0.043 0.000 1.815 74 K HN 0.845 nan 8.250 nan 0.000 0.359 75 N N 1.214 119.954 118.700 0.067 0.000 1.297 75 N HA -0.380 4.360 4.740 0.000 0.000 0.143 75 N C -0.948 174.653 175.510 0.152 0.000 0.350 75 N CA 2.472 55.578 53.050 0.093 0.000 1.107 75 N CB -0.116 38.422 38.487 0.086 0.000 1.462 75 N HN 0.697 nan 8.380 nan 0.000 0.429 76 R N -0.294 120.317 120.500 0.185 0.000 2.233 76 R HA -0.125 4.215 4.340 0.000 0.000 0.355 76 R C 0.429 176.954 176.300 0.376 0.000 1.099 76 R CA 1.051 57.320 56.100 0.283 0.000 0.867 76 R CB -1.276 29.243 30.300 0.364 0.000 2.603 76 R HN 0.645 nan 8.270 nan 0.000 0.487 77 K N 2.059 122.616 120.400 0.262 0.000 1.972 77 K HA -0.036 4.284 4.320 0.000 0.000 0.227 77 K C 0.020 176.872 176.600 0.421 0.000 1.046 77 K CA 2.192 58.641 56.287 0.270 0.000 1.013 77 K CB -0.241 32.379 32.500 0.200 0.000 0.741 77 K HN 0.452 nan 8.250 nan 0.000 0.446 78 F N -1.856 118.231 119.950 0.228 0.000 2.152 78 F HA -0.107 4.420 4.527 0.000 0.000 0.518 78 F C -0.374 175.490 175.800 0.106 0.000 1.286 78 F CA 0.235 58.342 58.000 0.178 0.000 1.663 78 F CB -0.790 38.262 39.000 0.088 0.000 2.663 78 F HN 0.105 nan 8.300 nan 0.000 0.723 79 I N 2.983 123.681 120.570 0.214 0.000 2.740 79 I HA 0.817 4.987 4.170 0.000 0.000 0.303 79 I C -0.228 175.921 176.117 0.053 0.000 1.044 79 I CA -0.537 60.767 61.300 0.007 0.000 1.064 79 I CB 2.361 40.230 38.000 -0.218 0.000 1.249 79 I HN 0.612 nan 8.210 nan 0.000 0.433 80 S N 4.265 119.957 115.700 -0.013 0.000 2.611 80 S HA 0.683 5.153 4.470 0.000 0.000 0.268 80 S C -0.954 173.644 174.600 -0.004 0.000 1.156 80 S CA -0.888 57.326 58.200 0.024 0.000 0.817 80 S CB 1.842 65.072 63.200 0.050 0.000 1.122 80 S HN 0.593 nan 8.310 nan 0.000 0.466 81 I N -0.620 119.963 120.570 0.021 0.000 2.521 81 I HA 0.497 4.667 4.170 0.000 0.000 0.277 81 I C 0.066 176.203 176.117 0.033 0.000 1.054 81 I CA -0.728 60.586 61.300 0.023 0.000 1.117 81 I CB 1.078 39.092 38.000 0.024 0.000 1.217 81 I HN 0.875 nan 8.210 nan 0.000 0.469 82 E N 4.965 125.184 120.200 0.032 0.000 2.421 82 E HA 0.555 4.905 4.350 0.000 0.000 0.253 82 E C 0.085 176.704 176.600 0.031 0.000 1.277 82 E CA -0.784 55.634 56.400 0.030 0.000 0.968 82 E CB 0.756 30.473 29.700 0.028 0.000 1.040 82 E HN 0.666 nan 8.360 nan 0.000 0.512 83 A N 0.319 123.155 122.820 0.027 0.000 2.313 83 A HA 0.222 4.542 4.320 0.000 0.000 0.261 83 A C 0.189 177.788 177.584 0.025 0.000 1.090 83 A CA -0.199 51.853 52.037 0.025 0.000 0.807 83 A CB 0.218 19.230 19.000 0.021 0.000 1.055 83 A HN 0.730 nan 8.150 nan 0.000 0.492 84 E N 0.000 120.214 120.200 0.023 0.000 2.725 84 E HA 0.000 4.350 4.350 0.000 0.000 0.291 84 E CA 0.000 56.413 56.400 0.021 0.000 0.976 84 E CB 0.000 29.714 29.700 0.023 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440