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 3d0w_1_A DATA FIRST_RESID 19 DATA SEQUENCE GTIKEDILKD FEEFKGYLKK QVNRGKKLGL DDGKLVKSAA ILGDYLAKHE DATA SEQUENCE EPQNGEEXLL QELWSVADED EKEHLAQLLV KLVDKQ 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 19 G C 0.000 174.900 174.900 -0.000 0.000 0.946 19 G CA 0.000 45.101 45.100 0.001 0.000 0.502 20 T N 0.783 115.335 114.554 -0.003 0.000 2.821 20 T HA 0.119 4.469 4.350 -0.000 0.000 0.267 20 T C 1.197 175.894 174.700 -0.005 0.000 1.046 20 T CA 0.734 62.831 62.100 -0.005 0.000 1.139 20 T CB -0.174 68.690 68.868 -0.007 0.000 0.871 20 T HN 0.128 nan 8.240 nan 0.000 0.454 21 I N 2.747 123.313 120.570 -0.007 0.000 2.587 21 I HA 0.108 4.278 4.170 -0.000 0.000 0.284 21 I C 0.635 176.754 176.117 0.003 0.000 1.134 21 I CA -0.188 61.108 61.300 -0.007 0.000 1.410 21 I CB 0.081 38.072 38.000 -0.014 0.000 1.392 21 I HN 0.103 nan 8.210 nan 0.000 0.545 22 K N 5.370 125.773 120.400 0.005 0.000 2.448 22 K HA -0.053 4.267 4.320 -0.000 0.000 0.278 22 K C 1.081 177.692 176.600 0.018 0.000 1.009 22 K CA -0.136 56.157 56.287 0.010 0.000 0.995 22 K CB 0.663 33.168 32.500 0.009 0.000 0.917 22 K HN 0.444 nan 8.250 nan 0.000 0.481 23 E N 2.831 123.043 120.200 0.019 0.000 2.147 23 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 23 E C 1.329 177.950 176.600 0.035 0.000 1.005 23 E CA 2.225 58.641 56.400 0.027 0.000 0.810 23 E CB 0.011 29.724 29.700 0.022 0.000 0.736 23 E HN 0.695 nan 8.360 nan 0.000 0.460 24 D N -0.505 119.913 120.400 0.030 0.000 2.144 24 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 24 D C 1.865 178.194 176.300 0.048 0.000 0.978 24 D CA 0.734 54.754 54.000 0.034 0.000 0.833 24 D CB -0.387 40.428 40.800 0.024 0.000 0.961 24 D HN 0.275 nan 8.370 nan 0.000 0.470 25 I N 0.952 121.548 120.570 0.043 0.000 2.315 25 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 25 I C 2.654 178.830 176.117 0.098 0.000 1.117 25 I CA 0.649 61.981 61.300 0.054 0.000 1.404 25 I CB -0.431 37.585 38.000 0.026 0.000 1.071 25 I HN 0.002 nan 8.210 nan 0.000 0.419 26 L N -0.250 121.027 121.223 0.090 0.000 2.005 26 L HA -0.210 4.129 4.340 -0.000 0.000 0.207 26 L C 2.554 179.530 176.870 0.176 0.000 1.072 26 L CA 1.377 56.298 54.840 0.134 0.000 0.744 26 L CB -0.582 41.530 42.059 0.087 0.000 0.895 26 L HN 0.155 nan 8.230 nan 0.000 0.433 27 K N 0.055 120.522 120.400 0.112 0.000 2.032 27 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 27 K C 1.733 178.395 176.600 0.102 0.000 1.048 27 K CA 1.965 58.307 56.287 0.092 0.000 0.927 27 K CB -0.029 32.505 32.500 0.057 0.000 0.712 27 K HN 0.194 nan 8.250 nan 0.000 0.441 28 D N -0.241 120.224 120.400 0.109 0.000 2.123 28 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 28 D C 1.546 177.948 176.300 0.170 0.000 0.992 28 D CA 0.882 54.946 54.000 0.108 0.000 0.833 28 D CB -0.177 40.674 40.800 0.085 0.000 0.954 28 D HN 0.190 nan 8.370 nan 0.000 0.455 29 F N 1.674 121.681 119.950 0.096 0.000 2.146 29 F HA -0.119 4.407 4.527 -0.000 0.000 0.298 29 F C 2.106 178.021 175.800 0.193 0.000 1.096 29 F CA 1.093 59.194 58.000 0.169 0.000 1.275 29 F CB 0.061 39.131 39.000 0.118 0.000 1.008 29 F HN -0.203 nan 8.300 nan 0.000 0.480 30 E N 0.749 121.003 120.200 0.090 0.000 2.118 30 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 30 E C 2.127 178.674 176.600 -0.087 0.000 0.992 30 E CA 1.670 58.057 56.400 -0.022 0.000 0.804 30 E CB -0.456 29.284 29.700 0.068 0.000 0.741 30 E HN 0.632 nan 8.360 nan 0.000 0.458 31 E N -0.220 119.970 120.200 -0.016 0.000 2.072 31 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 31 E C 1.960 178.555 176.600 -0.009 0.000 0.985 31 E CA 0.608 57.003 56.400 -0.009 0.000 0.801 31 E CB -0.282 29.430 29.700 0.020 0.000 0.750 31 E HN 0.175 nan 8.360 nan 0.000 0.452 32 F N 2.613 122.473 119.950 -0.150 0.000 2.069 32 F HA -0.224 4.303 4.527 0.000 0.000 0.298 32 F C 2.240 177.922 175.800 -0.198 0.000 1.113 32 F CA 1.788 59.707 58.000 -0.134 0.000 1.214 32 F CB -0.175 38.731 39.000 -0.156 0.000 0.978 32 F HN -0.230 nan 8.300 nan 0.000 0.474 33 K N -0.020 119.994 120.400 -0.644 0.000 2.063 33 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 33 K C 2.339 178.680 176.600 -0.432 0.000 1.048 33 K CA 1.536 57.406 56.287 -0.696 0.000 0.928 33 K CB -0.939 31.178 32.500 -0.638 0.000 0.713 33 K HN 0.444 nan 8.250 nan 0.000 0.442 34 G N -0.197 108.441 108.800 -0.269 0.000 2.432 34 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 34 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 34 G C 1.329 176.135 174.900 -0.156 0.000 1.135 34 G CA 0.757 45.755 45.100 -0.170 0.000 0.767 34 G HN 0.436 nan 8.290 nan 0.000 0.550 35 Y N 1.148 121.269 120.300 -0.299 0.000 2.242 35 Y HA 0.070 4.621 4.550 0.000 0.000 0.291 35 Y C 2.469 178.126 175.900 -0.406 0.000 1.137 35 Y CA 0.921 58.845 58.100 -0.292 0.000 1.181 35 Y CB -0.206 38.112 38.460 -0.236 0.000 0.989 35 Y HN 0.108 nan 8.280 nan 0.000 0.527 36 L N 0.073 120.917 121.223 -0.631 0.000 2.056 36 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 36 L C 2.542 179.110 176.870 -0.504 0.000 1.078 36 L CA 1.794 56.202 54.840 -0.721 0.000 0.749 36 L CB -0.606 41.047 42.059 -0.677 0.000 0.901 36 L HN 0.094 nan 8.230 nan 0.000 0.433 37 K N 0.438 120.613 120.400 -0.374 0.000 2.152 37 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 37 K C 2.144 178.596 176.600 -0.247 0.000 1.048 37 K CA 1.208 57.340 56.287 -0.258 0.000 0.933 37 K CB 0.147 32.531 32.500 -0.194 0.000 0.721 37 K HN 0.190 nan 8.250 nan 0.000 0.447 38 K N 0.098 120.328 120.400 -0.283 0.000 2.057 38 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 38 K C 2.179 178.605 176.600 -0.290 0.000 1.050 38 K CA 1.134 57.276 56.287 -0.241 0.000 0.935 38 K CB -0.027 32.350 32.500 -0.205 0.000 0.715 38 K HN 0.241 nan 8.250 nan 0.000 0.439 39 Q N 0.609 120.137 119.800 -0.454 0.000 2.061 39 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 39 Q C 2.381 178.219 176.000 -0.270 0.000 0.984 39 Q CA 1.261 56.806 55.803 -0.431 0.000 0.846 39 Q CB -0.739 27.615 28.738 -0.640 0.000 0.902 39 Q HN 0.124 nan 8.270 nan 0.000 0.421 40 V N 2.012 121.773 119.914 -0.256 0.000 2.261 40 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 40 V C 2.010 178.027 176.094 -0.127 0.000 1.047 40 V CA 2.051 64.250 62.300 -0.169 0.000 1.015 40 V CB -0.880 30.849 31.823 -0.157 0.000 0.642 40 V HN 0.424 nan 8.190 nan 0.000 0.446 41 N N -0.287 118.336 118.700 -0.129 0.000 2.036 41 N HA -0.208 4.532 4.740 -0.000 0.000 0.195 41 N C 2.050 177.510 175.510 -0.084 0.000 1.037 41 N CA 1.247 54.240 53.050 -0.095 0.000 0.855 41 N CB -0.167 38.265 38.487 -0.092 0.000 1.033 41 N HN 0.306 nan 8.380 nan 0.000 0.423 42 R N 0.567 121.009 120.500 -0.097 0.000 2.081 42 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 42 R C 2.351 178.610 176.300 -0.068 0.000 1.131 42 R CA 1.174 57.227 56.100 -0.078 0.000 0.960 42 R CB -1.329 28.919 30.300 -0.087 0.000 0.856 42 R HN 0.322 nan 8.270 nan 0.000 0.436 43 G N 1.445 110.196 108.800 -0.082 0.000 2.421 43 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 43 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 43 G C 1.465 176.336 174.900 -0.048 0.000 1.171 43 G CA 0.611 45.673 45.100 -0.063 0.000 0.775 43 G HN 0.302 nan 8.290 nan 0.000 0.543 44 K N 0.151 120.519 120.400 -0.052 0.000 2.097 44 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 44 K C 2.604 179.184 176.600 -0.034 0.000 1.050 44 K CA 0.875 57.138 56.287 -0.040 0.000 0.938 44 K CB -0.031 32.443 32.500 -0.043 0.000 0.718 44 K HN 0.053 nan 8.250 nan 0.000 0.442 45 K N 1.103 121.480 120.400 -0.038 0.000 2.057 45 K HA -0.095 4.224 4.320 -0.000 0.000 0.207 45 K C 2.124 178.709 176.600 -0.026 0.000 1.049 45 K CA 1.157 57.426 56.287 -0.031 0.000 0.931 45 K CB -0.426 32.053 32.500 -0.034 0.000 0.714 45 K HN 0.188 nan 8.250 nan 0.000 0.440 46 L N -0.046 121.161 121.223 -0.027 0.000 2.083 46 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 46 L C 2.480 179.340 176.870 -0.016 0.000 1.083 46 L CA 1.473 56.300 54.840 -0.021 0.000 0.752 46 L CB -0.862 41.185 42.059 -0.021 0.000 0.899 46 L HN 0.283 nan 8.230 nan 0.000 0.433 47 G N -0.126 108.664 108.800 -0.018 0.000 2.394 47 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 47 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 47 G C 1.567 176.459 174.900 -0.012 0.000 1.165 47 G CA 0.137 45.228 45.100 -0.013 0.000 0.784 47 G HN 0.170 nan 8.290 nan 0.000 0.535 48 L N 1.282 122.496 121.223 -0.015 0.000 2.012 48 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 48 L C 1.897 178.760 176.870 -0.011 0.000 1.073 48 L CA 2.274 57.106 54.840 -0.013 0.000 0.748 48 L CB -0.884 41.166 42.059 -0.016 0.000 0.891 48 L HN 0.154 nan 8.230 nan 0.000 0.431 49 D N 0.172 120.565 120.400 -0.012 0.000 2.311 49 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 49 D C 0.960 177.255 176.300 -0.008 0.000 0.972 49 D CA 1.008 55.002 54.000 -0.010 0.000 0.887 49 D CB -0.003 40.791 40.800 -0.011 0.000 0.915 49 D HN 0.468 nan 8.370 nan 0.000 0.497 50 D N -0.686 119.709 120.400 -0.008 0.000 2.463 50 D HA 0.190 4.830 4.640 -0.000 0.000 0.224 50 D C 1.051 177.348 176.300 -0.005 0.000 1.174 50 D CA -0.031 53.965 54.000 -0.006 0.000 0.829 50 D CB 0.505 41.301 40.800 -0.005 0.000 0.993 50 D HN 0.110 nan 8.370 nan 0.000 0.497 51 G N 1.780 110.576 108.800 -0.006 0.000 2.305 51 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.287 51 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.287 51 G C 0.158 175.055 174.900 -0.004 0.000 1.036 51 G CA 0.404 45.501 45.100 -0.005 0.000 0.887 51 G HN 0.290 nan 8.290 nan 0.000 0.505 52 K N -0.886 119.510 120.400 -0.005 0.000 2.426 52 K HA 0.650 4.970 4.320 -0.000 0.000 0.251 52 K C -0.053 176.543 176.600 -0.006 0.000 0.941 52 K CA -0.981 55.304 56.287 -0.005 0.000 0.808 52 K CB 1.968 34.466 32.500 -0.003 0.000 1.265 52 K HN 0.088 nan 8.250 nan 0.000 0.432 53 L N 2.869 124.089 121.223 -0.005 0.000 2.264 53 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 53 L C -0.632 176.235 176.870 -0.005 0.000 1.044 53 L CA -1.060 53.777 54.840 -0.006 0.000 0.807 53 L CB 1.357 43.413 42.059 -0.004 0.000 1.192 53 L HN 0.255 nan 8.230 nan 0.000 0.425 54 V N 3.646 123.554 119.914 -0.009 0.000 2.459 54 V HA 0.318 4.438 4.120 -0.000 0.000 0.295 54 V C 0.191 176.280 176.094 -0.009 0.000 1.029 54 V CA -1.001 61.294 62.300 -0.008 0.000 0.874 54 V CB 1.807 33.623 31.823 -0.013 0.000 0.985 54 V HN 0.642 nan 8.190 nan 0.000 0.438 55 K N 2.114 122.513 120.400 -0.001 0.000 2.270 55 K HA 0.267 4.587 4.320 -0.000 0.000 0.276 55 K C 1.088 177.685 176.600 -0.005 0.000 1.023 55 K CA -0.207 56.081 56.287 0.001 0.000 0.955 55 K CB 1.026 33.534 32.500 0.013 0.000 0.975 55 K HN 0.732 nan 8.250 nan 0.000 0.471 56 S N 1.731 117.424 115.700 -0.012 0.000 2.383 56 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 56 S C 1.883 176.478 174.600 -0.008 0.000 1.030 56 S CA 1.487 59.672 58.200 -0.025 0.000 1.002 56 S CB -0.130 63.051 63.200 -0.032 0.000 0.829 56 S HN 0.776 nan 8.310 nan 0.000 0.467 57 A N 1.442 124.273 122.820 0.018 0.000 1.972 57 A HA 0.154 4.474 4.320 -0.000 0.000 0.219 57 A C 2.327 179.948 177.584 0.061 0.000 1.169 57 A CA 1.587 53.654 52.037 0.050 0.000 0.635 57 A CB -0.930 18.113 19.000 0.072 0.000 0.810 57 A HN 0.514 nan 8.150 nan 0.000 0.446 58 A N -0.004 122.843 122.820 0.044 0.000 1.898 58 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 58 A C 2.095 179.698 177.584 0.031 0.000 1.181 58 A CA 1.426 53.491 52.037 0.047 0.000 0.620 58 A CB -0.549 18.471 19.000 0.033 0.000 0.819 58 A HN 0.483 nan 8.150 nan 0.000 0.442 59 I N -0.265 120.307 120.570 0.004 0.000 2.179 59 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 59 I C 2.307 178.416 176.117 -0.014 0.000 1.088 59 I CA 1.079 62.368 61.300 -0.019 0.000 1.357 59 I CB -0.312 37.656 38.000 -0.054 0.000 1.051 59 I HN 0.269 nan 8.210 nan 0.000 0.409 60 L N 0.317 121.530 121.223 -0.017 0.000 2.141 60 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 60 L C 2.652 179.510 176.870 -0.019 0.000 1.094 60 L CA 1.348 56.190 54.840 0.004 0.000 0.763 60 L CB -1.093 40.960 42.059 -0.010 0.000 0.908 60 L HN 0.332 nan 8.230 nan 0.000 0.437 61 G N -0.251 108.553 108.800 0.007 0.000 2.404 61 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 61 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 61 G C 1.131 176.010 174.900 -0.035 0.000 1.174 61 G CA 0.721 45.840 45.100 0.032 0.000 0.780 61 G HN 0.275 nan 8.290 nan 0.000 0.537 62 D N -0.477 119.928 120.400 0.009 0.000 2.144 62 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 62 D C 1.935 178.196 176.300 -0.064 0.000 0.984 62 D CA 0.931 54.927 54.000 -0.006 0.000 0.834 62 D CB -0.358 40.450 40.800 0.013 0.000 0.955 62 D HN 0.403 nan 8.370 nan 0.000 0.465 63 Y N 1.572 121.760 120.300 -0.187 0.000 2.097 63 Y HA -0.166 4.384 4.550 -0.000 0.000 0.282 63 Y C 2.094 177.810 175.900 -0.307 0.000 1.152 63 Y CA 1.373 59.344 58.100 -0.215 0.000 1.136 63 Y CB -0.682 37.641 38.460 -0.228 0.000 0.975 63 Y HN -0.084 nan 8.280 nan 0.000 0.498 64 L N 0.192 120.890 121.223 -0.876 0.000 2.131 64 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 64 L C 2.716 178.968 176.870 -1.029 0.000 1.092 64 L CA 1.023 55.101 54.840 -1.270 0.000 0.759 64 L CB -0.928 39.983 42.059 -1.913 0.000 0.903 64 L HN 0.387 nan 8.230 nan 0.000 0.435 65 A N -0.122 122.341 122.820 -0.597 0.000 2.121 65 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 65 A C 2.225 179.539 177.584 -0.450 0.000 1.154 65 A CA 1.170 53.000 52.037 -0.344 0.000 0.679 65 A CB -0.282 18.705 19.000 -0.021 0.000 0.795 65 A HN 0.335 nan 8.150 nan 0.000 0.458 66 K N -1.498 118.675 120.400 -0.378 0.000 2.288 66 K HA -0.055 4.265 4.320 -0.000 0.000 0.201 66 K C -0.234 176.299 176.600 -0.113 0.000 1.048 66 K CA 0.595 56.772 56.287 -0.183 0.000 0.956 66 K CB -0.087 32.347 32.500 -0.110 0.000 0.746 66 K HN 0.585 nan 8.250 nan 0.000 0.461 67 H N 0.795 119.784 119.070 -0.135 0.000 2.756 67 H HA -0.134 4.422 4.556 -0.000 0.000 0.315 67 H C -0.763 174.525 175.328 -0.067 0.000 1.210 67 H CA 0.590 56.584 56.048 -0.089 0.000 1.150 67 H CB -2.256 27.497 29.762 -0.015 0.000 1.463 67 H HN 0.450 nan 8.280 nan 0.000 0.427 68 E N 0.976 121.157 120.200 -0.031 0.000 2.398 68 E HA 0.083 4.433 4.350 -0.000 0.000 0.263 68 E C 0.784 177.405 176.600 0.035 0.000 1.046 68 E CA -0.263 56.151 56.400 0.024 0.000 0.908 68 E CB 0.996 30.734 29.700 0.064 0.000 0.963 68 E HN 0.336 nan 8.360 nan 0.000 0.431 69 E N 3.461 123.686 120.200 0.041 0.000 2.415 69 E HA 0.020 4.370 4.350 -0.000 0.000 0.260 69 E C -2.185 174.433 176.600 0.030 0.000 1.016 69 E CA -1.571 54.848 56.400 0.031 0.000 0.924 69 E CB 0.387 30.100 29.700 0.022 0.000 0.961 69 E HN 0.087 nan 8.360 nan 0.000 0.459 70 P HA -0.029 nan 4.420 nan 0.000 0.267 70 P C -0.302 177.003 177.300 0.008 0.000 1.205 70 P CA 0.084 63.198 63.100 0.024 0.000 0.765 70 P CB 0.714 32.423 31.700 0.015 0.000 0.828 71 Q N 1.492 121.294 119.800 0.002 0.000 2.247 71 Q HA 0.158 4.498 4.340 -0.000 0.000 0.211 71 Q C -0.021 175.967 176.000 -0.020 0.000 0.861 71 Q CA 0.385 56.178 55.803 -0.017 0.000 0.949 71 Q CB 0.081 28.794 28.738 -0.042 0.000 1.115 71 Q HN 0.648 nan 8.270 nan 0.000 0.507 72 N N -3.305 115.379 118.700 -0.025 0.000 3.116 72 N HA 0.252 4.992 4.740 -0.000 0.000 0.244 72 N C 0.705 176.175 175.510 -0.067 0.000 1.485 72 N CA -0.167 52.858 53.050 -0.041 0.000 0.884 72 N CB 0.007 38.468 38.487 -0.043 0.000 1.415 72 N HN -0.155 nan 8.380 nan 0.000 0.524 73 G N -0.365 108.395 108.800 -0.067 0.000 2.442 73 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 73 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 73 G C 0.814 175.637 174.900 -0.128 0.000 1.141 73 G CA 1.110 46.168 45.100 -0.071 0.000 0.763 73 G HN 0.677 nan 8.290 nan 0.000 0.554 74 E N 0.665 120.715 120.200 -0.250 0.000 2.038 74 E HA 0.011 4.361 4.350 -0.000 0.000 0.195 74 E C 1.584 177.945 176.600 -0.397 0.000 1.000 74 E CA 0.699 56.798 56.400 -0.501 0.000 0.803 74 E CB -0.039 28.908 29.700 -1.254 0.000 0.750 74 E HN 0.614 nan 8.360 nan 0.000 0.448 78 L N 0.516 121.775 121.223 0.060 0.000 2.012 78 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 78 L C 2.344 179.289 176.870 0.125 0.000 1.073 78 L CA 1.745 56.651 54.840 0.111 0.000 0.748 78 L CB -0.402 41.733 42.059 0.126 0.000 0.891 78 L HN 0.460 nan 8.230 nan 0.000 0.431 79 Q N -0.387 119.461 119.800 0.080 0.000 2.119 79 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 79 Q C 2.118 178.227 176.000 0.181 0.000 0.972 79 Q CA 1.152 57.025 55.803 0.117 0.000 0.847 79 Q CB -0.175 28.609 28.738 0.077 0.000 0.903 79 Q HN 0.469 nan 8.270 nan 0.000 0.433 80 E N 0.544 120.818 120.200 0.124 0.000 2.106 80 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 80 E C 2.249 178.926 176.600 0.128 0.000 0.984 80 E CA 0.476 56.939 56.400 0.106 0.000 0.806 80 E CB -0.128 29.612 29.700 0.066 0.000 0.750 80 E HN 0.333 nan 8.360 nan 0.000 0.458 81 L N -0.275 121.040 121.223 0.152 0.000 2.056 81 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 81 L C 2.528 179.524 176.870 0.209 0.000 1.078 81 L CA 1.020 55.955 54.840 0.158 0.000 0.749 81 L CB -0.391 41.772 42.059 0.174 0.000 0.901 81 L HN 0.298 nan 8.230 nan 0.000 0.433 82 W N 0.915 122.240 121.300 0.042 0.000 2.363 82 W HA -0.242 4.418 4.660 -0.000 0.000 0.296 82 W C 2.762 179.314 176.519 0.055 0.000 1.212 82 W CA 1.801 59.171 57.345 0.043 0.000 1.260 82 W CB -0.016 29.463 29.460 0.032 0.000 1.131 82 W HN 0.362 nan 8.180 nan 0.000 0.530 83 S N 0.103 115.945 115.700 0.236 0.000 2.447 83 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 83 S C 1.386 175.999 174.600 0.021 0.000 1.006 83 S CA 1.399 59.672 58.200 0.121 0.000 0.957 83 S CB -0.815 62.453 63.200 0.112 0.000 0.773 83 S HN 0.167 nan 8.310 nan 0.000 0.507 84 V N -2.334 117.586 119.914 0.010 0.000 3.528 84 V HA 0.715 4.835 4.120 -0.000 0.000 0.294 84 V C 0.668 176.726 176.094 -0.061 0.000 1.404 84 V CA -0.429 61.859 62.300 -0.020 0.000 1.065 84 V CB -0.812 31.012 31.823 0.003 0.000 0.904 84 V HN 0.568 nan 8.190 nan 0.000 0.435 85 A N 2.155 124.903 122.820 -0.119 0.000 2.327 85 A HA 0.613 4.933 4.320 -0.000 0.000 0.283 85 A C 0.114 177.561 177.584 -0.227 0.000 1.127 85 A CA 0.017 51.945 52.037 -0.183 0.000 0.810 85 A CB 0.257 19.093 19.000 -0.274 0.000 1.066 85 A HN 0.714 nan 8.150 nan 0.000 0.492 86 D N 0.630 120.920 120.400 -0.183 0.000 2.451 86 D HA 0.152 4.792 4.640 -0.000 0.000 0.259 86 D C 0.879 177.045 176.300 -0.224 0.000 1.201 86 D CA -0.187 53.709 54.000 -0.172 0.000 1.028 86 D CB 0.340 41.068 40.800 -0.121 0.000 1.095 86 D HN 0.608 nan 8.370 nan 0.000 0.539 87 E N -0.788 119.300 120.200 -0.186 0.000 2.097 87 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 87 E C 1.000 177.476 176.600 -0.206 0.000 1.000 87 E CA 1.590 57.877 56.400 -0.188 0.000 0.804 87 E CB 0.042 29.668 29.700 -0.124 0.000 0.740 87 E HN 0.417 nan 8.360 nan 0.000 0.454 88 D N 0.189 120.459 120.400 -0.218 0.000 2.117 88 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 88 D C 1.737 177.785 176.300 -0.421 0.000 0.982 88 D CA 1.001 54.802 54.000 -0.331 0.000 0.828 88 D CB -0.169 40.434 40.800 -0.328 0.000 0.967 88 D HN 0.342 nan 8.370 nan 0.000 0.464 89 E N 0.679 120.712 120.200 -0.279 0.000 2.153 89 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 89 E C 1.999 178.515 176.600 -0.140 0.000 0.988 89 E CA 0.689 56.985 56.400 -0.174 0.000 0.811 89 E CB 0.108 29.736 29.700 -0.121 0.000 0.746 89 E HN 0.246 nan 8.360 nan 0.000 0.466 90 K N 0.813 121.043 120.400 -0.283 0.000 2.057 90 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 90 K C 2.031 178.625 176.600 -0.011 0.000 1.050 90 K CA 1.105 57.137 56.287 -0.424 0.000 0.935 90 K CB 0.019 31.995 32.500 -0.873 0.000 0.715 90 K HN 0.150 nan 8.250 nan 0.000 0.439 91 E N -0.086 120.100 120.200 -0.024 0.000 2.077 91 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 91 E C 1.955 178.691 176.600 0.227 0.000 0.989 91 E CA 1.141 57.603 56.400 0.104 0.000 0.800 91 E CB -0.179 29.548 29.700 0.045 0.000 0.746 91 E HN 0.523 nan 8.360 nan 0.000 0.452 92 H N 0.041 119.144 119.070 0.056 0.000 2.389 92 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 92 H C 2.260 177.648 175.328 0.100 0.000 1.081 92 H CA 0.554 56.640 56.048 0.063 0.000 1.345 92 H CB 0.145 29.930 29.762 0.039 0.000 1.393 92 H HN 0.051 nan 8.280 nan 0.000 0.520 93 L N 1.037 122.419 121.223 0.265 0.000 2.093 93 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 93 L C 2.436 179.466 176.870 0.268 0.000 1.085 93 L CA 1.493 56.489 54.840 0.261 0.000 0.755 93 L CB -0.566 41.682 42.059 0.314 0.000 0.904 93 L HN 0.161 nan 8.230 nan 0.000 0.435 94 A N -1.099 121.907 122.820 0.311 0.000 1.930 94 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 94 A C 2.181 179.855 177.584 0.151 0.000 1.175 94 A CA 1.654 53.832 52.037 0.235 0.000 0.627 94 A CB -0.485 18.673 19.000 0.263 0.000 0.815 94 A HN 0.637 nan 8.150 nan 0.000 0.443 95 Q N -1.143 118.747 119.800 0.149 0.000 2.079 95 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 95 Q C 2.054 178.100 176.000 0.077 0.000 0.974 95 Q CA 1.387 57.247 55.803 0.095 0.000 0.840 95 Q CB -0.298 28.488 28.738 0.080 0.000 0.898 95 Q HN 0.546 nan 8.270 nan 0.000 0.430 96 L N 0.404 121.685 121.223 0.097 0.000 2.093 96 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 96 L C 2.000 178.929 176.870 0.097 0.000 1.085 96 L CA 1.281 56.174 54.840 0.087 0.000 0.755 96 L CB -0.439 41.681 42.059 0.102 0.000 0.904 96 L HN 0.202 nan 8.230 nan 0.000 0.435 97 L N -1.547 119.745 121.223 0.115 0.000 2.131 97 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 97 L C 2.316 179.217 176.870 0.052 0.000 1.092 97 L CA 1.369 56.274 54.840 0.109 0.000 0.759 97 L CB -0.399 41.731 42.059 0.118 0.000 0.903 97 L HN 0.084 nan 8.230 nan 0.000 0.435 98 V N -0.660 119.278 119.914 0.039 0.000 2.358 98 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 98 V C 2.468 178.569 176.094 0.012 0.000 1.047 98 V CA 1.832 64.136 62.300 0.007 0.000 1.035 98 V CB -0.532 31.297 31.823 0.010 0.000 0.658 98 V HN 0.446 nan 8.190 nan 0.000 0.452 99 K N -0.162 120.257 120.400 0.031 0.000 2.097 99 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 99 K C 2.130 178.759 176.600 0.049 0.000 1.050 99 K CA 1.425 57.732 56.287 0.033 0.000 0.938 99 K CB -0.274 32.248 32.500 0.036 0.000 0.718 99 K HN 0.408 nan 8.250 nan 0.000 0.442 100 L N 0.665 121.933 121.223 0.074 0.000 2.056 100 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 100 L C 2.039 178.961 176.870 0.086 0.000 1.078 100 L CA 1.070 55.984 54.840 0.122 0.000 0.749 100 L CB -0.118 42.056 42.059 0.192 0.000 0.901 100 L HN -0.077 nan 8.230 nan 0.000 0.433 101 V N 0.043 119.963 119.914 0.010 0.000 2.343 101 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 101 V C 1.396 177.467 176.094 -0.039 0.000 1.051 101 V CA 2.009 64.269 62.300 -0.065 0.000 1.036 101 V CB -0.622 31.126 31.823 -0.125 0.000 0.654 101 V HN 0.491 nan 8.190 nan 0.000 0.451 102 D N 0.182 120.571 120.400 -0.017 0.000 2.344 102 D HA 0.057 4.697 4.640 -0.000 0.000 0.242 102 D C 0.744 177.051 176.300 0.011 0.000 1.159 102 D CA 0.154 54.147 54.000 -0.011 0.000 0.859 102 D CB 0.051 40.844 40.800 -0.012 0.000 0.925 102 D HN 0.440 nan 8.370 nan 0.000 0.510 103 K N 1.761 122.181 120.400 0.032 0.000 2.154 103 K HA 0.075 4.395 4.320 -0.000 0.000 0.264 103 K C 0.589 177.215 176.600 0.043 0.000 1.008 103 K CA -0.391 55.925 56.287 0.049 0.000 0.937 103 K CB 1.078 33.630 32.500 0.087 0.000 1.002 103 K HN 0.087 nan 8.250 nan 0.000 0.469 104 Q N 0.000 119.822 119.800 0.037 0.000 2.315 104 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 104 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 104 Q CB 0.000 28.763 28.738 0.041 0.000 1.108 104 Q HN 0.000 nan 8.270 nan 0.000 0.481