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 1ybz_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSTTLKLLRK EIDKIDNQII SLLKKRLEIA QAIGKIKKEL NLPIEDRKRE DATA SEQUENCE EEVLRRAGEF REIFEKILEV SKDVQR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.000 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 0 G C 0.000 174.901 174.900 0.001 0.000 0.000 0 G CA 0.000 45.100 45.100 0.001 0.000 0.000 1 S N -0.536 115.165 115.700 0.001 0.000 2.474 1 S HA 0.433 4.904 4.470 0.001 0.000 0.276 1 S C 1.572 176.173 174.600 0.001 0.000 1.227 1 S CA 0.674 58.875 58.200 0.002 0.000 1.050 1 S CB 0.627 63.828 63.200 0.002 0.000 0.939 1 S HN 0.611 nan 8.310 nan 0.000 0.490 2 T N 4.697 119.252 114.554 0.001 0.000 2.746 2 T HA -0.103 4.248 4.350 0.001 0.000 0.267 2 T C 1.856 176.556 174.700 0.001 0.000 1.039 2 T CA 2.139 64.240 62.100 0.001 0.000 1.142 2 T CB -0.556 68.312 68.868 0.001 0.000 0.866 2 T HN 0.763 nan 8.240 nan 0.000 0.444 3 T N 2.433 116.988 114.554 0.002 0.000 2.746 3 T HA -0.026 4.324 4.350 0.001 0.000 0.267 3 T C 1.879 176.580 174.700 0.003 0.000 1.039 3 T CA 0.742 62.843 62.100 0.002 0.000 1.142 3 T CB -0.480 68.390 68.868 0.003 0.000 0.866 3 T HN 0.099 nan 8.240 nan 0.000 0.444 4 L N 1.810 123.034 121.223 0.003 0.000 2.042 4 L HA -0.063 4.277 4.340 0.001 0.000 0.210 4 L C 2.610 179.481 176.870 0.002 0.000 1.076 4 L CA 1.929 56.771 54.840 0.003 0.000 0.749 4 L CB -0.960 41.100 42.059 0.003 0.000 0.893 4 L HN 0.107 nan 8.230 nan 0.000 0.432 5 K N -0.493 119.908 120.400 0.001 0.000 2.032 5 K HA -0.144 4.177 4.320 0.001 0.000 0.209 5 K C 2.235 178.835 176.600 0.000 0.000 1.048 5 K CA 1.807 58.094 56.287 0.000 0.000 0.927 5 K CB -0.856 31.644 32.500 0.000 0.000 0.712 5 K HN 0.608 nan 8.250 nan 0.000 0.441 6 L N 0.205 121.429 121.223 0.001 0.000 2.046 6 L HA -0.083 4.258 4.340 0.001 0.000 0.208 6 L C 2.703 179.573 176.870 0.001 0.000 1.077 6 L CA 1.614 56.454 54.840 0.001 0.000 0.747 6 L CB -0.471 41.589 42.059 0.001 0.000 0.896 6 L HN 0.228 nan 8.230 nan 0.000 0.432 7 L N -0.753 120.471 121.223 0.002 0.000 2.046 7 L HA -0.203 4.137 4.340 0.001 0.000 0.208 7 L C 2.816 179.687 176.870 0.001 0.000 1.077 7 L CA 1.287 56.128 54.840 0.003 0.000 0.747 7 L CB -0.481 41.581 42.059 0.004 0.000 0.896 7 L HN 0.179 nan 8.230 nan 0.000 0.432 8 R N -0.232 120.268 120.500 0.001 0.000 2.096 8 R HA -0.116 4.225 4.340 0.001 0.000 0.235 8 R C 2.289 178.588 176.300 -0.003 0.000 1.127 8 R CA 0.808 56.908 56.100 -0.001 0.000 0.968 8 R CB -0.139 30.161 30.300 -0.001 0.000 0.861 8 R HN 0.223 nan 8.270 nan 0.000 0.440 9 K N 1.008 121.407 120.400 -0.002 0.000 2.097 9 K HA -0.151 4.170 4.320 0.001 0.000 0.206 9 K C 1.818 178.415 176.600 -0.004 0.000 1.049 9 K CA 1.319 57.604 56.287 -0.003 0.000 0.933 9 K CB -0.045 32.453 32.500 -0.003 0.000 0.717 9 K HN 0.400 nan 8.250 nan 0.000 0.442 10 E N 0.472 120.670 120.200 -0.003 0.000 2.072 10 E HA -0.104 4.247 4.350 0.001 0.000 0.191 10 E C 2.178 178.774 176.600 -0.006 0.000 0.985 10 E CA 0.725 57.123 56.400 -0.003 0.000 0.801 10 E CB -0.145 29.555 29.700 -0.001 0.000 0.750 10 E HN 0.247 nan 8.360 nan 0.000 0.452 11 I N 1.664 122.230 120.570 -0.006 0.000 2.252 11 I HA -0.246 3.924 4.170 0.001 0.000 0.245 11 I C 1.800 177.909 176.117 -0.014 0.000 1.102 11 I CA 0.949 62.243 61.300 -0.010 0.000 1.385 11 I CB -0.166 37.830 38.000 -0.007 0.000 1.064 11 I HN 0.003 nan 8.210 nan 0.000 0.414 12 D N 0.791 121.185 120.400 -0.011 0.000 2.116 12 D HA -0.170 4.471 4.640 0.001 0.000 0.193 12 D C 2.369 178.660 176.300 -0.014 0.000 0.998 12 D CA 1.167 55.159 54.000 -0.013 0.000 0.836 12 D CB -0.216 40.578 40.800 -0.010 0.000 0.951 12 D HN 0.110 nan 8.370 nan 0.000 0.449 13 K N 0.247 120.640 120.400 -0.012 0.000 2.026 13 K HA -0.051 4.269 4.320 0.001 0.000 0.208 13 K C 2.441 179.031 176.600 -0.016 0.000 1.048 13 K CA 0.516 56.796 56.287 -0.012 0.000 0.929 13 K CB -0.777 31.718 32.500 -0.009 0.000 0.713 13 K HN 0.342 nan 8.250 nan 0.000 0.439 14 I N 1.402 121.961 120.570 -0.018 0.000 2.163 14 I HA -0.282 3.888 4.170 0.001 0.000 0.243 14 I C 2.159 178.256 176.117 -0.033 0.000 1.085 14 I CA 1.607 62.892 61.300 -0.026 0.000 1.347 14 I CB -0.467 37.516 38.000 -0.028 0.000 1.044 14 I HN 0.243 nan 8.210 nan 0.000 0.408 15 D N 0.732 121.113 120.400 -0.032 0.000 2.144 15 D HA -0.151 4.490 4.640 0.001 0.000 0.199 15 D C 1.920 178.200 176.300 -0.034 0.000 0.984 15 D CA 1.053 55.030 54.000 -0.037 0.000 0.834 15 D CB -0.462 40.319 40.800 -0.032 0.000 0.955 15 D HN 0.294 nan 8.370 nan 0.000 0.465 16 N N 0.708 119.393 118.700 -0.026 0.000 2.166 16 N HA -0.117 4.623 4.740 0.001 0.000 0.186 16 N C 1.802 177.298 175.510 -0.024 0.000 1.019 16 N CA 0.682 53.718 53.050 -0.023 0.000 0.856 16 N CB -0.200 38.277 38.487 -0.018 0.000 0.993 16 N HN 0.416 nan 8.380 nan 0.000 0.426 17 Q N 0.372 120.158 119.800 -0.024 0.000 2.079 17 Q HA 0.019 4.360 4.340 0.001 0.000 0.200 17 Q C 2.150 178.132 176.000 -0.030 0.000 0.974 17 Q CA 0.842 56.631 55.803 -0.023 0.000 0.840 17 Q CB -0.054 28.672 28.738 -0.020 0.000 0.898 17 Q HN 0.381 nan 8.270 nan 0.000 0.430 18 I N 0.471 121.017 120.570 -0.041 0.000 2.226 18 I HA -0.303 3.868 4.170 0.001 0.000 0.245 18 I C 2.145 178.229 176.117 -0.055 0.000 1.100 18 I CA 1.168 62.434 61.300 -0.056 0.000 1.374 18 I CB -0.232 37.721 38.000 -0.079 0.000 1.057 18 I HN 0.204 nan 8.210 nan 0.000 0.413 19 I N -0.150 120.391 120.570 -0.048 0.000 2.226 19 I HA -0.330 3.840 4.170 0.001 0.000 0.245 19 I C 2.782 178.879 176.117 -0.034 0.000 1.100 19 I CA 1.500 62.774 61.300 -0.043 0.000 1.374 19 I CB -0.361 37.617 38.000 -0.036 0.000 1.057 19 I HN 0.208 nan 8.210 nan 0.000 0.413 20 S N 0.884 116.567 115.700 -0.027 0.000 2.370 20 S HA -0.153 4.318 4.470 0.001 0.000 0.226 20 S C 2.064 176.653 174.600 -0.019 0.000 1.033 20 S CA 1.373 59.561 58.200 -0.020 0.000 1.011 20 S CB -0.309 62.882 63.200 -0.016 0.000 0.852 20 S HN 0.326 nan 8.310 nan 0.000 0.457 21 L N 0.825 122.035 121.223 -0.022 0.000 2.056 21 L HA -0.045 4.296 4.340 0.001 0.000 0.207 21 L C 2.446 179.302 176.870 -0.023 0.000 1.078 21 L CA 1.005 55.836 54.840 -0.017 0.000 0.749 21 L CB -0.482 41.569 42.059 -0.013 0.000 0.901 21 L HN 0.334 nan 8.230 nan 0.000 0.433 22 L N -0.191 121.007 121.223 -0.042 0.000 2.046 22 L HA -0.253 4.087 4.340 0.001 0.000 0.208 22 L C 2.703 179.552 176.870 -0.034 0.000 1.077 22 L CA 1.355 56.164 54.840 -0.051 0.000 0.747 22 L CB -0.524 41.492 42.059 -0.073 0.000 0.896 22 L HN 0.267 nan 8.230 nan 0.000 0.432 23 K N 0.745 121.129 120.400 -0.028 0.000 2.032 23 K HA -0.222 4.098 4.320 0.001 0.000 0.209 23 K C 2.131 178.723 176.600 -0.013 0.000 1.048 23 K CA 1.562 57.837 56.287 -0.020 0.000 0.927 23 K CB 0.049 32.539 32.500 -0.018 0.000 0.712 23 K HN 0.202 nan 8.250 nan 0.000 0.441 24 K N 0.168 120.562 120.400 -0.011 0.000 2.057 24 K HA -0.155 4.165 4.320 0.001 0.000 0.207 24 K C 2.380 178.979 176.600 -0.001 0.000 1.049 24 K CA 1.334 57.618 56.287 -0.004 0.000 0.931 24 K CB -0.161 32.338 32.500 -0.001 0.000 0.714 24 K HN 0.138 nan 8.250 nan 0.000 0.440 25 R N 0.858 121.357 120.500 -0.002 0.000 2.081 25 R HA -0.139 4.201 4.340 0.001 0.000 0.235 25 R C 2.254 178.555 176.300 0.001 0.000 1.131 25 R CA 1.080 57.183 56.100 0.005 0.000 0.960 25 R CB -0.210 30.092 30.300 0.003 0.000 0.856 25 R HN 0.076 nan 8.270 nan 0.000 0.436 26 L N 1.453 122.671 121.223 -0.008 0.000 2.046 26 L HA -0.139 4.201 4.340 0.001 0.000 0.208 26 L C 1.790 178.658 176.870 -0.003 0.000 1.077 26 L CA 1.814 56.650 54.840 -0.008 0.000 0.747 26 L CB -0.329 41.722 42.059 -0.014 0.000 0.896 26 L HN 0.192 nan 8.230 nan 0.000 0.432 27 E N -0.623 119.575 120.200 -0.003 0.000 2.077 27 E HA -0.236 4.114 4.350 0.001 0.000 0.193 27 E C 2.246 178.847 176.600 0.002 0.000 0.989 27 E CA 1.667 58.066 56.400 -0.001 0.000 0.800 27 E CB -0.220 29.479 29.700 -0.002 0.000 0.746 27 E HN 0.514 nan 8.360 nan 0.000 0.452 28 I N 1.155 121.728 120.570 0.004 0.000 2.226 28 I HA -0.258 3.913 4.170 0.001 0.000 0.245 28 I C 2.545 178.668 176.117 0.009 0.000 1.100 28 I CA 0.882 62.186 61.300 0.008 0.000 1.374 28 I CB -0.326 37.681 38.000 0.011 0.000 1.057 28 I HN 0.083 nan 8.210 nan 0.000 0.413 29 A N 0.255 123.080 122.820 0.009 0.000 1.940 29 A HA -0.277 4.044 4.320 0.001 0.000 0.219 29 A C 2.274 179.862 177.584 0.006 0.000 1.176 29 A CA 1.696 53.739 52.037 0.009 0.000 0.631 29 A CB -0.612 18.393 19.000 0.009 0.000 0.814 29 A HN 0.486 nan 8.150 nan 0.000 0.446 30 Q N -0.775 119.027 119.800 0.004 0.000 2.050 30 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 30 Q C 2.483 178.485 176.000 0.003 0.000 0.980 30 Q CA 1.395 57.199 55.803 0.003 0.000 0.840 30 Q CB -0.403 28.335 28.738 0.001 0.000 0.898 30 Q HN 0.696 nan 8.270 nan 0.000 0.424 31 A N 0.975 123.798 122.820 0.004 0.000 1.908 31 A HA -0.201 4.120 4.320 0.001 0.000 0.218 31 A C 2.043 179.630 177.584 0.005 0.000 1.181 31 A CA 1.269 53.309 52.037 0.004 0.000 0.627 31 A CB -0.715 18.288 19.000 0.005 0.000 0.818 31 A HN 0.321 nan 8.150 nan 0.000 0.445 32 I N -0.319 120.255 120.570 0.007 0.000 2.208 32 I HA -0.241 3.930 4.170 0.001 0.000 0.245 32 I C 2.704 178.825 176.117 0.007 0.000 1.097 32 I CA 1.186 62.490 61.300 0.008 0.000 1.363 32 I CB -0.617 37.389 38.000 0.011 0.000 1.051 32 I HN 0.414 nan 8.210 nan 0.000 0.413 33 G N 0.705 109.509 108.800 0.006 0.000 2.440 33 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 33 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 33 G C 1.739 176.642 174.900 0.004 0.000 1.154 33 G CA 0.717 45.820 45.100 0.005 0.000 0.767 33 G HN 0.319 nan 8.290 nan 0.000 0.552 34 K N -0.559 119.843 120.400 0.004 0.000 2.026 34 K HA 0.015 4.335 4.320 0.001 0.000 0.208 34 K C 2.346 178.948 176.600 0.003 0.000 1.048 34 K CA 0.941 57.230 56.287 0.003 0.000 0.929 34 K CB -0.218 32.284 32.500 0.003 0.000 0.713 34 K HN 0.281 nan 8.250 nan 0.000 0.439 35 I N 1.890 122.463 120.570 0.004 0.000 2.315 35 I HA -0.238 3.932 4.170 0.001 0.000 0.248 35 I C 1.726 177.845 176.117 0.004 0.000 1.117 35 I CA 1.554 62.856 61.300 0.004 0.000 1.404 35 I CB 0.022 38.025 38.000 0.004 0.000 1.071 35 I HN 0.035 nan 8.210 nan 0.000 0.419 36 K N 0.456 120.859 120.400 0.005 0.000 2.063 36 K HA -0.250 4.070 4.320 0.001 0.000 0.208 36 K C 2.353 178.955 176.600 0.004 0.000 1.048 36 K CA 2.175 58.465 56.287 0.005 0.000 0.928 36 K CB -0.385 32.118 32.500 0.006 0.000 0.713 36 K HN 0.402 nan 8.250 nan 0.000 0.442 37 K N 1.661 122.063 120.400 0.004 0.000 2.057 37 K HA -0.175 4.145 4.320 0.001 0.000 0.207 37 K C 1.850 178.452 176.600 0.003 0.000 1.049 37 K CA 1.661 57.950 56.287 0.003 0.000 0.931 37 K CB -0.604 31.898 32.500 0.003 0.000 0.714 37 K HN 0.171 nan 8.250 nan 0.000 0.440 38 E N 0.248 120.449 120.200 0.003 0.000 2.085 38 E HA -0.079 4.271 4.350 0.001 0.000 0.194 38 E C 1.878 178.479 176.600 0.003 0.000 0.994 38 E CA 1.270 57.671 56.400 0.002 0.000 0.801 38 E CB -0.066 29.635 29.700 0.002 0.000 0.743 38 E HN 0.605 nan 8.360 nan 0.000 0.453 39 L N -0.238 120.987 121.223 0.003 0.000 2.592 39 L HA 0.069 4.410 4.340 0.001 0.000 0.227 39 L C 1.032 177.904 176.870 0.003 0.000 1.127 39 L CA 0.470 55.312 54.840 0.003 0.000 0.884 39 L CB -0.951 41.110 42.059 0.003 0.000 1.065 39 L HN 0.190 nan 8.230 nan 0.000 0.457 40 N N 0.746 119.447 118.700 0.003 0.000 2.740 40 N HA -0.195 4.546 4.740 0.001 0.000 0.248 40 N C -0.071 175.441 175.510 0.003 0.000 1.062 40 N CA 1.058 54.110 53.050 0.003 0.000 0.704 40 N CB -2.507 35.981 38.487 0.002 0.000 0.968 40 N HN 0.296 nan 8.380 nan 0.000 0.547 41 L N -0.480 120.745 121.223 0.004 0.000 2.334 41 L HA 0.704 5.044 4.340 0.001 0.000 0.275 41 L C -1.539 175.334 176.870 0.005 0.000 1.036 41 L CA -1.858 52.985 54.840 0.004 0.000 0.807 41 L CB 1.571 43.633 42.059 0.005 0.000 1.231 41 L HN 0.259 nan 8.230 nan 0.000 0.438 42 P HA 0.140 nan 4.420 nan 0.000 0.274 42 P C 0.980 178.284 177.300 0.007 0.000 1.237 42 P CA -0.466 62.637 63.100 0.005 0.000 0.793 42 P CB 1.236 32.939 31.700 0.005 0.000 0.977 43 I N -1.292 119.283 120.570 0.007 0.000 2.252 43 I HA -0.123 4.048 4.170 0.001 0.000 0.245 43 I C 1.499 177.622 176.117 0.010 0.000 1.102 43 I CA 1.167 62.472 61.300 0.008 0.000 1.385 43 I CB -1.270 36.735 38.000 0.008 0.000 1.064 43 I HN 0.540 nan 8.210 nan 0.000 0.414 44 E N 1.356 121.562 120.200 0.009 0.000 2.351 44 E HA 0.012 4.362 4.350 0.001 0.000 0.266 44 E C -0.531 176.076 176.600 0.011 0.000 1.031 44 E CA -0.120 56.286 56.400 0.011 0.000 0.911 44 E CB 0.297 30.003 29.700 0.010 0.000 0.986 44 E HN 0.493 nan 8.360 nan 0.000 0.446 45 D N 3.453 123.861 120.400 0.012 0.000 2.420 45 D HA 0.190 4.831 4.640 0.001 0.000 0.255 45 D C 0.950 177.258 176.300 0.012 0.000 1.185 45 D CA -0.463 53.544 54.000 0.011 0.000 0.904 45 D CB 0.768 41.575 40.800 0.012 0.000 1.102 45 D HN 0.214 nan 8.370 nan 0.000 0.534 46 R N 2.375 122.881 120.500 0.011 0.000 2.096 46 R HA -0.078 4.263 4.340 0.001 0.000 0.235 46 R C 2.138 178.444 176.300 0.010 0.000 1.127 46 R CA 1.507 57.614 56.100 0.011 0.000 0.968 46 R CB -0.475 29.831 30.300 0.009 0.000 0.861 46 R HN 0.526 nan 8.270 nan 0.000 0.440 47 K N 0.402 120.806 120.400 0.008 0.000 2.032 47 K HA -0.226 4.095 4.320 0.001 0.000 0.209 47 K C 2.425 179.029 176.600 0.006 0.000 1.048 47 K CA 2.056 58.346 56.287 0.006 0.000 0.927 47 K CB -0.225 32.277 32.500 0.004 0.000 0.712 47 K HN 0.058 nan 8.250 nan 0.000 0.441 48 R N 1.435 121.940 120.500 0.009 0.000 2.073 48 R HA -0.125 4.216 4.340 0.001 0.000 0.234 48 R C 1.799 178.109 176.300 0.016 0.000 1.134 48 R CA 2.146 58.253 56.100 0.012 0.000 0.952 48 R CB -0.372 29.937 30.300 0.015 0.000 0.850 48 R HN 0.360 nan 8.270 nan 0.000 0.433 49 E N 0.070 120.283 120.200 0.021 0.000 2.058 49 E HA -0.256 4.094 4.350 0.001 0.000 0.194 49 E C 1.945 178.559 176.600 0.023 0.000 0.997 49 E CA 1.631 58.048 56.400 0.029 0.000 0.801 49 E CB -0.207 29.510 29.700 0.029 0.000 0.746 49 E HN 0.542 nan 8.360 nan 0.000 0.450 50 E N 0.652 120.860 120.200 0.014 0.000 2.118 50 E HA -0.249 4.102 4.350 0.001 0.000 0.195 50 E C 2.185 178.783 176.600 -0.004 0.000 0.992 50 E CA 1.460 57.865 56.400 0.007 0.000 0.804 50 E CB 0.114 29.816 29.700 0.004 0.000 0.741 50 E HN 0.087 nan 8.360 nan 0.000 0.458 51 E N -0.684 119.512 120.200 -0.006 0.000 2.072 51 E HA -0.117 4.234 4.350 0.001 0.000 0.190 51 E C 2.066 178.644 176.600 -0.035 0.000 0.982 51 E CA 1.037 57.426 56.400 -0.019 0.000 0.803 51 E CB -0.479 29.213 29.700 -0.013 0.000 0.755 51 E HN 0.331 nan 8.360 nan 0.000 0.453 52 V N 1.166 121.067 119.914 -0.021 0.000 2.282 52 V HA -0.257 3.864 4.120 0.001 0.000 0.249 52 V C 2.721 178.764 176.094 -0.085 0.000 1.057 52 V CA 2.257 64.534 62.300 -0.039 0.000 1.032 52 V CB -0.587 31.259 31.823 0.038 0.000 0.645 52 V HN 0.442 nan 8.190 nan 0.000 0.447 53 L N -0.767 120.444 121.223 -0.020 0.000 2.093 53 L HA -0.136 4.205 4.340 0.001 0.000 0.208 53 L C 2.748 179.588 176.870 -0.049 0.000 1.085 53 L CA 1.527 56.361 54.840 -0.009 0.000 0.755 53 L CB -0.626 41.453 42.059 0.033 0.000 0.904 53 L HN 0.257 nan 8.230 nan 0.000 0.435 54 R N 0.647 121.118 120.500 -0.047 0.000 2.073 54 R HA -0.213 4.128 4.340 0.001 0.000 0.234 54 R C 2.474 178.725 176.300 -0.082 0.000 1.134 54 R CA 1.649 57.718 56.100 -0.052 0.000 0.952 54 R CB -0.213 30.064 30.300 -0.038 0.000 0.850 54 R HN 0.239 nan 8.270 nan 0.000 0.433 55 R N 0.154 120.587 120.500 -0.111 0.000 2.117 55 R HA -0.152 4.188 4.340 0.001 0.000 0.243 55 R C 1.961 178.143 176.300 -0.196 0.000 1.143 55 R CA 1.727 57.741 56.100 -0.144 0.000 0.968 55 R CB -0.335 29.864 30.300 -0.167 0.000 0.863 55 R HN 0.299 nan 8.270 nan 0.000 0.444 56 A N 0.215 122.863 122.820 -0.286 0.000 2.067 56 A HA 0.083 4.404 4.320 0.001 0.000 0.219 56 A C 1.534 179.083 177.584 -0.058 0.000 1.158 56 A CA 1.446 53.312 52.037 -0.285 0.000 0.661 56 A CB -0.841 17.973 19.000 -0.310 0.000 0.801 56 A HN 0.724 nan 8.150 nan 0.000 0.452 57 G N 0.425 109.173 108.800 -0.086 0.000 2.622 57 G HA2 -0.477 3.483 3.960 0.001 0.000 0.307 57 G HA3 -0.477 3.483 3.960 0.001 0.000 0.307 57 G C 0.865 175.673 174.900 -0.153 0.000 1.226 57 G CA 1.100 46.133 45.100 -0.111 0.000 0.997 57 G HN 1.052 nan 8.290 nan 0.000 0.551 58 E N 0.317 120.324 120.200 -0.322 0.000 2.409 58 E HA 0.062 4.413 4.350 0.001 0.000 0.198 58 E C 1.632 178.014 176.600 -0.362 0.000 1.024 58 E CA 1.403 57.575 56.400 -0.381 0.000 0.861 58 E CB -0.200 29.208 29.700 -0.487 0.000 0.788 58 E HN 0.456 nan 8.360 nan 0.000 0.521 59 F N 1.265 121.253 119.950 0.064 0.000 2.664 59 F HA 0.318 4.849 4.527 0.006 0.000 0.301 59 F C 2.019 177.936 175.800 0.196 0.000 1.126 59 F CA -0.573 57.511 58.000 0.140 0.000 1.373 59 F CB -0.290 38.840 39.000 0.218 0.000 1.042 59 F HN -0.052 nan 8.300 nan 0.000 0.535 60 R N 0.953 121.574 120.500 0.202 0.000 2.113 60 R HA -0.195 4.146 4.340 0.001 0.000 0.244 60 R C 1.893 178.309 176.300 0.194 0.000 1.142 60 R CA 1.938 58.139 56.100 0.168 0.000 0.953 60 R CB -0.006 30.335 30.300 0.070 0.000 0.860 60 R HN 0.173 nan 8.270 nan 0.000 0.438 61 E N 0.337 120.629 120.200 0.154 0.000 2.106 61 E HA -0.166 4.184 4.350 0.001 0.000 0.192 61 E C 2.093 178.762 176.600 0.114 0.000 0.984 61 E CA 1.064 57.532 56.400 0.114 0.000 0.806 61 E CB -0.182 29.568 29.700 0.083 0.000 0.750 61 E HN 0.493 nan 8.360 nan 0.000 0.458 62 I N 0.096 120.759 120.570 0.156 0.000 2.179 62 I HA -0.250 3.921 4.170 0.001 0.000 0.242 62 I C 2.145 178.248 176.117 -0.023 0.000 1.088 62 I CA 1.154 62.490 61.300 0.059 0.000 1.357 62 I CB -0.297 37.746 38.000 0.073 0.000 1.051 62 I HN -0.039 nan 8.210 nan 0.000 0.409 63 F N 1.037 121.025 119.950 0.062 0.000 2.325 63 F HA -0.123 4.401 4.527 -0.005 0.000 0.299 63 F C 2.415 178.233 175.800 0.031 0.000 1.090 63 F CA 1.088 59.114 58.000 0.043 0.000 1.392 63 F CB -0.306 38.727 39.000 0.056 0.000 1.053 63 F HN 0.051 nan 8.300 nan 0.000 0.521 64 E N 0.075 120.373 120.200 0.163 0.000 2.085 64 E HA -0.214 4.137 4.350 0.001 0.000 0.194 64 E C 2.059 178.683 176.600 0.040 0.000 0.994 64 E CA 1.016 57.470 56.400 0.091 0.000 0.801 64 E CB -0.059 29.685 29.700 0.072 0.000 0.743 64 E HN 0.172 nan 8.360 nan 0.000 0.453 65 K N 0.580 120.986 120.400 0.009 0.000 2.097 65 K HA -0.059 4.262 4.320 0.001 0.000 0.205 65 K C 2.083 178.650 176.600 -0.054 0.000 1.050 65 K CA 0.765 57.037 56.287 -0.025 0.000 0.938 65 K CB -0.268 32.210 32.500 -0.036 0.000 0.718 65 K HN 0.228 nan 8.250 nan 0.000 0.442 66 I N 0.972 121.479 120.570 -0.106 0.000 2.179 66 I HA -0.272 3.899 4.170 0.001 0.000 0.242 66 I C 2.229 178.325 176.117 -0.036 0.000 1.088 66 I CA 1.033 62.254 61.300 -0.131 0.000 1.357 66 I CB -0.310 37.499 38.000 -0.317 0.000 1.051 66 I HN 0.019 nan 8.210 nan 0.000 0.409 67 L N 0.311 121.545 121.223 0.019 0.000 2.083 67 L HA -0.220 4.120 4.340 0.001 0.000 0.209 67 L C 2.518 179.400 176.870 0.020 0.000 1.083 67 L CA 1.477 56.342 54.840 0.041 0.000 0.752 67 L CB -0.634 41.467 42.059 0.069 0.000 0.899 67 L HN 0.295 nan 8.230 nan 0.000 0.433 68 E N -0.478 119.728 120.200 0.010 0.000 2.058 68 E HA -0.248 4.103 4.350 0.001 0.000 0.194 68 E C 2.255 178.854 176.600 -0.002 0.000 0.997 68 E CA 1.475 57.878 56.400 0.005 0.000 0.801 68 E CB -0.225 29.476 29.700 0.002 0.000 0.746 68 E HN 0.253 nan 8.360 nan 0.000 0.450 69 V N 0.554 120.461 119.914 -0.012 0.000 2.427 69 V HA -0.231 3.890 4.120 0.001 0.000 0.248 69 V C 2.364 178.452 176.094 -0.009 0.000 1.051 69 V CA 2.124 64.415 62.300 -0.015 0.000 1.048 69 V CB -0.020 31.788 31.823 -0.026 0.000 0.666 69 V HN 0.251 nan 8.190 nan 0.000 0.456 70 S N -0.517 115.180 115.700 -0.005 0.000 2.368 70 S HA -0.254 4.216 4.470 0.001 0.000 0.225 70 S C 2.039 176.643 174.600 0.007 0.000 1.030 70 S CA 2.049 60.251 58.200 0.003 0.000 0.999 70 S CB -0.307 62.901 63.200 0.014 0.000 0.844 70 S HN 0.719 nan 8.310 nan 0.000 0.459 71 K N 0.381 120.787 120.400 0.009 0.000 2.097 71 K HA -0.053 4.268 4.320 0.001 0.000 0.205 71 K C 1.822 178.425 176.600 0.005 0.000 1.050 71 K CA 1.416 57.708 56.287 0.009 0.000 0.938 71 K CB -0.242 32.265 32.500 0.012 0.000 0.718 71 K HN 0.341 nan 8.250 nan 0.000 0.442 72 D N 0.483 120.884 120.400 0.002 0.000 2.104 72 D HA -0.152 4.489 4.640 0.001 0.000 0.194 72 D C 1.863 178.162 176.300 -0.000 0.000 0.994 72 D CA 1.477 55.477 54.000 -0.000 0.000 0.830 72 D CB -0.232 40.566 40.800 -0.003 0.000 0.959 72 D HN 0.151 nan 8.370 nan 0.000 0.452 73 V N -1.367 118.547 119.914 -0.001 0.000 3.141 73 V HA -0.082 4.039 4.120 0.001 0.000 0.265 73 V C 1.637 177.731 176.094 0.001 0.000 1.126 73 V CA 1.105 63.404 62.300 -0.001 0.000 1.141 73 V CB -0.584 31.238 31.823 -0.003 0.000 0.743 73 V HN 0.083 nan 8.190 nan 0.000 0.492 74 Q N 0.337 120.139 119.800 0.003 0.000 2.398 74 Q HA 0.088 4.429 4.340 0.001 0.000 0.204 74 Q C 1.243 177.245 176.000 0.003 0.000 0.932 74 Q CA 0.130 55.935 55.803 0.004 0.000 0.916 74 Q CB 0.340 29.081 28.738 0.006 0.000 1.024 74 Q HN 0.668 nan 8.270 nan 0.000 0.504 75 R N 0.000 120.502 120.500 0.003 0.000 2.786 75 R HA 0.000 4.341 4.340 0.001 0.000 0.208 75 R CA 0.000 56.102 56.100 0.003 0.000 0.921 75 R CB 0.000 30.301 30.300 0.002 0.000 0.687 75 R HN 0.000 nan 8.270 nan 0.000 0.535