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 3hug_1_I DATA FIRST_RESID 101 DATA SEQUENCE QSTPDEVNAA LDRLLIADAL AQLSAEHRAV IQRSYYRGWS TAQIATDLGI DATA SEQUENCE AEGTVKSRLH YAVRALRLTL QELGVTR 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 101 Q HA 0.000 nan 4.340 nan 0.000 0.000 101 Q C 0.000 176.001 176.000 0.001 0.000 0.000 101 Q CA 0.000 55.803 55.803 0.001 0.000 0.000 101 Q CB 0.000 28.738 28.738 0.001 0.000 0.000 102 S N 0.773 116.474 115.700 0.001 0.000 2.652 102 S HA 0.406 4.876 4.470 0.000 0.000 0.273 102 S C -1.160 173.441 174.600 0.001 0.000 1.172 102 S CA 0.025 58.225 58.200 0.001 0.000 1.009 102 S CB 1.215 64.416 63.200 0.001 0.000 1.094 102 S HN 0.573 nan 8.310 nan 0.000 0.471 103 T N 3.161 117.716 114.554 0.001 0.000 2.899 103 T HA 0.419 4.769 4.350 0.000 0.000 0.295 103 T C -1.809 172.892 174.700 0.001 0.000 1.033 103 T CA -1.317 60.784 62.100 0.001 0.000 1.084 103 T CB 0.682 69.550 68.868 0.002 0.000 0.979 103 T HN 0.255 nan 8.240 nan 0.000 0.532 104 P HA -0.140 nan 4.420 nan 0.000 0.218 104 P C 1.058 178.359 177.300 0.001 0.000 1.154 104 P CA 1.200 64.300 63.100 0.001 0.000 0.872 104 P CB 0.006 31.707 31.700 0.001 0.000 0.790 105 D N -0.891 119.510 120.400 0.001 0.000 2.117 105 D HA -0.143 4.497 4.640 0.000 0.000 0.197 105 D C 1.894 178.195 176.300 0.003 0.000 0.987 105 D CA 1.102 55.103 54.000 0.002 0.000 0.829 105 D CB -0.439 40.363 40.800 0.002 0.000 0.961 105 D HN 0.343 nan 8.370 nan 0.000 0.460 106 E N -0.163 120.038 120.200 0.003 0.000 2.152 106 E HA -0.078 4.272 4.350 0.000 0.000 0.192 106 E C 2.223 178.825 176.600 0.003 0.000 0.983 106 E CA 0.410 56.812 56.400 0.003 0.000 0.818 106 E CB 0.209 29.911 29.700 0.003 0.000 0.758 106 E HN 0.093 nan 8.360 nan 0.000 0.467 107 V N 2.080 121.995 119.914 0.002 0.000 2.307 107 V HA -0.243 3.877 4.120 0.000 0.000 0.245 107 V C 1.882 177.977 176.094 0.001 0.000 1.045 107 V CA 1.643 63.944 62.300 0.001 0.000 1.024 107 V CB -0.525 31.298 31.823 0.001 0.000 0.651 107 V HN 0.271 nan 8.190 nan 0.000 0.449 108 N N 0.824 119.525 118.700 0.001 0.000 2.069 108 N HA -0.166 4.574 4.740 0.000 0.000 0.191 108 N C 1.947 177.458 175.510 0.002 0.000 1.031 108 N CA 1.845 54.895 53.050 0.001 0.000 0.852 108 N CB -0.634 37.854 38.487 0.001 0.000 1.018 108 N HN 0.486 nan 8.380 nan 0.000 0.423 109 A N 1.107 123.929 122.820 0.003 0.000 1.892 109 A HA -0.078 4.242 4.320 0.000 0.000 0.218 109 A C 2.398 179.985 177.584 0.005 0.000 1.188 109 A CA 2.326 54.365 52.037 0.005 0.000 0.631 109 A CB -0.952 18.052 19.000 0.006 0.000 0.822 109 A HN 0.356 nan 8.150 nan 0.000 0.447 110 A N -0.682 122.140 122.820 0.004 0.000 1.930 110 A HA -0.006 4.314 4.320 0.000 0.000 0.217 110 A C 2.205 179.790 177.584 0.002 0.000 1.175 110 A CA 1.376 53.415 52.037 0.003 0.000 0.627 110 A CB -0.564 18.437 19.000 0.002 0.000 0.815 110 A HN 0.516 nan 8.150 nan 0.000 0.443 111 L N -0.489 120.734 121.223 0.001 0.000 2.012 111 L HA -0.238 4.102 4.340 0.000 0.000 0.210 111 L C 2.101 178.971 176.870 -0.000 0.000 1.073 111 L CA 2.192 57.032 54.840 -0.000 0.000 0.748 111 L CB -0.544 41.515 42.059 -0.001 0.000 0.891 111 L HN 0.347 nan 8.230 nan 0.000 0.431 112 D N -0.319 120.082 120.400 0.001 0.000 2.116 112 D HA -0.213 4.427 4.640 0.000 0.000 0.193 112 D C 2.290 178.591 176.300 0.002 0.000 0.998 112 D CA 1.229 55.229 54.000 0.001 0.000 0.836 112 D CB -0.080 40.721 40.800 0.002 0.000 0.951 112 D HN 0.221 nan 8.370 nan 0.000 0.449 113 R N -0.081 120.422 120.500 0.005 0.000 2.105 113 R HA -0.059 4.281 4.340 0.000 0.000 0.239 113 R C 2.489 178.789 176.300 0.001 0.000 1.135 113 R CA 0.500 56.604 56.100 0.007 0.000 0.967 113 R CB -0.293 30.013 30.300 0.009 0.000 0.861 113 R HN 0.240 nan 8.270 nan 0.000 0.442 114 L N 0.575 121.798 121.223 -0.001 0.000 1.989 114 L HA -0.248 4.092 4.340 0.000 0.000 0.211 114 L C 2.351 179.218 176.870 -0.005 0.000 1.071 114 L CA 1.597 56.434 54.840 -0.004 0.000 0.749 114 L CB -0.454 41.603 42.059 -0.004 0.000 0.890 114 L HN 0.280 nan 8.230 nan 0.000 0.431 115 L N -0.656 120.565 121.223 -0.004 0.000 2.046 115 L HA -0.246 4.094 4.340 0.000 0.000 0.208 115 L C 2.482 179.349 176.870 -0.005 0.000 1.077 115 L CA 1.280 56.117 54.840 -0.005 0.000 0.747 115 L CB -0.428 41.629 42.059 -0.005 0.000 0.896 115 L HN 0.229 nan 8.230 nan 0.000 0.432 116 I N 0.067 120.635 120.570 -0.004 0.000 2.226 116 I HA -0.268 3.902 4.170 0.000 0.000 0.245 116 I C 2.828 178.943 176.117 -0.003 0.000 1.100 116 I CA 1.186 62.485 61.300 -0.002 0.000 1.374 116 I CB -0.451 37.551 38.000 0.004 0.000 1.057 116 I HN 0.184 nan 8.210 nan 0.000 0.413 117 A N 0.374 123.190 122.820 -0.007 0.000 1.877 117 A HA -0.309 4.011 4.320 0.000 0.000 0.216 117 A C 2.012 179.587 177.584 -0.016 0.000 1.186 117 A CA 2.347 54.373 52.037 -0.017 0.000 0.620 117 A CB -0.812 18.175 19.000 -0.020 0.000 0.822 117 A HN 0.434 nan 8.150 nan 0.000 0.443 118 D N -0.219 120.174 120.400 -0.011 0.000 2.106 118 D HA -0.119 4.521 4.640 0.000 0.000 0.191 118 D C 2.101 178.398 176.300 -0.006 0.000 0.997 118 D CA 2.028 56.023 54.000 -0.009 0.000 0.834 118 D CB -0.290 40.506 40.800 -0.007 0.000 0.956 118 D HN 0.351 nan 8.370 nan 0.000 0.448 119 A N 0.059 122.876 122.820 -0.004 0.000 1.892 119 A HA -0.172 4.148 4.320 0.000 0.000 0.218 119 A C 2.509 180.095 177.584 0.004 0.000 1.188 119 A CA 1.579 53.616 52.037 -0.001 0.000 0.631 119 A CB -1.021 17.977 19.000 -0.004 0.000 0.822 119 A HN 0.397 nan 8.150 nan 0.000 0.447 120 L N -0.920 120.304 121.223 0.001 0.000 2.083 120 L HA -0.190 4.150 4.340 0.000 0.000 0.209 120 L C 3.022 179.893 176.870 0.001 0.000 1.083 120 L CA 0.995 55.837 54.840 0.004 0.000 0.752 120 L CB -0.458 41.595 42.059 -0.010 0.000 0.899 120 L HN 0.443 nan 8.230 nan 0.000 0.433 121 A N -0.708 122.107 122.820 -0.008 0.000 2.015 121 A HA -0.202 4.118 4.320 0.000 0.000 0.219 121 A C 2.190 179.773 177.584 -0.002 0.000 1.163 121 A CA 1.239 53.270 52.037 -0.010 0.000 0.646 121 A CB -0.308 18.684 19.000 -0.014 0.000 0.806 121 A HN 0.502 nan 8.150 nan 0.000 0.448 122 Q N -0.835 118.968 119.800 0.005 0.000 2.378 122 Q HA 0.073 4.413 4.340 0.000 0.000 0.205 122 Q C -0.158 175.856 176.000 0.023 0.000 0.954 122 Q CA -0.209 55.600 55.803 0.010 0.000 0.901 122 Q CB -0.161 28.583 28.738 0.010 0.000 0.981 122 Q HN 0.404 nan 8.270 nan 0.000 0.483 123 L N 1.485 122.731 121.223 0.039 0.000 2.492 123 L HA -0.042 4.298 4.340 0.000 0.000 0.280 123 L C 0.924 177.813 176.870 0.032 0.000 1.240 123 L CA 0.542 55.428 54.840 0.076 0.000 0.831 123 L CB 0.260 42.382 42.059 0.105 0.000 1.100 123 L HN 0.134 nan 8.230 nan 0.000 0.505 124 S N 0.869 116.567 115.700 -0.003 0.000 2.600 124 S HA 0.382 4.852 4.470 0.000 0.000 0.265 124 S C 1.183 175.757 174.600 -0.045 0.000 1.325 124 S CA -0.161 57.988 58.200 -0.085 0.000 1.002 124 S CB 0.774 63.821 63.200 -0.255 0.000 0.921 124 S HN 0.714 nan 8.310 nan 0.000 0.554 125 A N 0.931 123.723 122.820 -0.047 0.000 1.940 125 A HA -0.099 4.221 4.320 0.000 0.000 0.219 125 A C 2.115 179.697 177.584 -0.002 0.000 1.176 125 A CA 1.662 53.688 52.037 -0.019 0.000 0.631 125 A CB -1.078 17.910 19.000 -0.021 0.000 0.814 125 A HN 0.959 nan 8.150 nan 0.000 0.446 126 E N -1.272 118.909 120.200 -0.032 0.000 2.150 126 E HA -0.189 4.161 4.350 0.000 0.000 0.193 126 E C 1.815 178.491 176.600 0.127 0.000 0.985 126 E CA 1.206 57.615 56.400 0.015 0.000 0.814 126 E CB -0.245 29.439 29.700 -0.027 0.000 0.752 126 E HN 0.862 nan 8.360 nan 0.000 0.466 127 H N -0.300 118.790 119.070 0.034 0.000 2.343 127 H HA 0.029 4.585 4.556 0.000 0.000 0.303 127 H C 2.338 177.687 175.328 0.035 0.000 1.068 127 H CA 0.584 56.657 56.048 0.043 0.000 1.359 127 H CB 0.201 29.987 29.762 0.040 0.000 1.402 127 H HN -0.059 nan 8.280 nan 0.000 0.515 128 R N 1.015 121.607 120.500 0.154 0.000 2.091 128 R HA -0.145 4.195 4.340 0.000 0.000 0.238 128 R C 2.441 178.778 176.300 0.061 0.000 1.136 128 R CA 1.150 57.300 56.100 0.083 0.000 0.959 128 R CB -0.210 30.113 30.300 0.039 0.000 0.856 128 R HN 0.275 nan 8.270 nan 0.000 0.437 129 A N 0.376 123.228 122.820 0.055 0.000 1.917 129 A HA -0.177 4.143 4.320 0.000 0.000 0.219 129 A C 2.229 179.834 177.584 0.036 0.000 1.182 129 A CA 2.053 54.108 52.037 0.029 0.000 0.633 129 A CB -0.783 18.237 19.000 0.035 0.000 0.819 129 A HN 0.360 nan 8.150 nan 0.000 0.448 130 V N -2.466 117.494 119.914 0.077 0.000 2.591 130 V HA -0.068 4.052 4.120 0.000 0.000 0.249 130 V C 2.201 178.338 176.094 0.072 0.000 1.053 130 V CA 1.542 63.888 62.300 0.078 0.000 1.068 130 V CB -0.803 31.080 31.823 0.100 0.000 0.689 130 V HN 0.464 nan 8.190 nan 0.000 0.462 131 I N 0.548 121.170 120.570 0.086 0.000 2.252 131 I HA -0.228 3.942 4.170 0.000 0.000 0.245 131 I C 2.856 179.092 176.117 0.198 0.000 1.102 131 I CA 2.126 63.496 61.300 0.116 0.000 1.385 131 I CB -0.346 37.719 38.000 0.109 0.000 1.064 131 I HN 0.426 nan 8.210 nan 0.000 0.414 132 Q N 1.361 121.256 119.800 0.159 0.000 2.030 132 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 132 Q C 2.337 178.338 176.000 0.002 0.000 0.986 132 Q CA 1.871 57.763 55.803 0.149 0.000 0.843 132 Q CB -0.023 28.705 28.738 -0.018 0.000 0.904 132 Q HN 0.358 nan 8.270 nan 0.000 0.420 133 R N 0.019 120.437 120.500 -0.137 0.000 2.115 133 R HA -0.087 4.253 4.340 0.000 0.000 0.230 133 R C 2.630 178.828 176.300 -0.171 0.000 1.111 133 R CA 1.543 57.420 56.100 -0.373 0.000 0.976 133 R CB -0.018 30.089 30.300 -0.323 0.000 0.870 133 R HN 0.440 nan 8.270 nan 0.000 0.445 134 S N -0.802 114.899 115.700 0.002 0.000 2.355 134 S HA -0.098 4.372 4.470 0.000 0.000 0.216 134 S C 1.913 176.524 174.600 0.018 0.000 1.037 134 S CA 0.408 58.643 58.200 0.058 0.000 0.955 134 S CB -0.665 62.586 63.200 0.086 0.000 0.877 134 S HN 0.352 nan 8.310 nan 0.000 0.488 135 Y N 1.158 121.389 120.300 -0.115 0.000 2.243 135 Y HA 0.119 4.669 4.550 0.000 0.000 0.293 135 Y C 1.968 177.660 175.900 -0.347 0.000 1.124 135 Y CA 1.050 58.985 58.100 -0.275 0.000 1.159 135 Y CB -0.323 37.863 38.460 -0.457 0.000 1.008 135 Y HN 0.243 nan 8.280 nan 0.000 0.527 136 Y N -0.430 119.860 120.300 -0.016 0.000 2.365 136 Y HA 0.086 4.637 4.550 0.000 0.000 0.293 136 Y C 2.072 177.877 175.900 -0.158 0.000 1.119 136 Y CA 1.041 59.088 58.100 -0.090 0.000 1.203 136 Y CB -0.037 38.423 38.460 -0.000 0.000 1.026 136 Y HN -0.065 nan 8.280 nan 0.000 0.549 137 R N -0.726 119.718 120.500 -0.094 0.000 2.334 137 R HA 0.240 4.580 4.340 0.000 0.000 0.212 137 R C 1.273 177.571 176.300 -0.003 0.000 0.897 137 R CA 0.581 56.580 56.100 -0.167 0.000 1.056 137 R CB 0.337 30.263 30.300 -0.624 0.000 1.046 137 R HN 0.331 nan 8.270 nan 0.000 0.513 138 G N 1.312 110.102 108.800 -0.016 0.000 2.179 138 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 138 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 138 G C -0.418 174.642 174.900 0.267 0.000 1.010 138 G CA -0.014 45.126 45.100 0.066 0.000 0.736 138 G HN 0.183 nan 8.290 nan 0.000 0.513 139 W N 1.446 122.743 121.300 -0.004 0.000 2.170 139 W HA 0.566 5.226 4.660 0.000 0.000 0.336 139 W C 1.280 177.803 176.519 0.006 0.000 1.283 139 W CA -0.658 56.690 57.345 0.006 0.000 1.224 139 W CB 0.406 29.878 29.460 0.020 0.000 1.132 139 W HN 0.564 nan 8.180 nan 0.000 0.571 140 S N 0.226 116.044 115.700 0.197 0.000 2.614 140 S HA 0.118 4.588 4.470 0.000 0.000 0.265 140 S C 1.076 175.752 174.600 0.127 0.000 1.303 140 S CA -0.064 58.204 58.200 0.112 0.000 1.000 140 S CB 1.195 64.420 63.200 0.042 0.000 0.935 140 S HN 0.468 nan 8.310 nan 0.000 0.551 141 T N 1.724 116.332 114.554 0.090 0.000 2.665 141 T HA -0.160 4.190 4.350 0.000 0.000 0.268 141 T C 2.079 176.821 174.700 0.069 0.000 1.035 141 T CA 2.026 64.175 62.100 0.082 0.000 1.151 141 T CB -1.011 67.890 68.868 0.056 0.000 0.862 141 T HN 0.833 nan 8.240 nan 0.000 0.438 142 A N 0.824 123.667 122.820 0.039 0.000 1.898 142 A HA -0.139 4.181 4.320 0.000 0.000 0.216 142 A C 2.225 179.811 177.584 0.003 0.000 1.181 142 A CA 1.611 53.658 52.037 0.016 0.000 0.620 142 A CB -0.589 18.407 19.000 -0.005 0.000 0.819 142 A HN 0.597 nan 8.150 nan 0.000 0.442 143 Q N -0.435 119.355 119.800 -0.017 0.000 2.124 143 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 143 Q C 1.986 178.005 176.000 0.031 0.000 0.977 143 Q CA 1.546 57.285 55.803 -0.106 0.000 0.850 143 Q CB -0.339 28.228 28.738 -0.286 0.000 0.901 143 Q HN 0.762 nan 8.270 nan 0.000 0.429 144 I N 0.486 121.181 120.570 0.209 0.000 2.315 144 I HA -0.231 3.939 4.170 0.000 0.000 0.248 144 I C 2.443 178.666 176.117 0.178 0.000 1.117 144 I CA 0.700 62.185 61.300 0.308 0.000 1.404 144 I CB -0.539 37.625 38.000 0.274 0.000 1.071 144 I HN 0.147 nan 8.210 nan 0.000 0.419 145 A N 1.196 124.082 122.820 0.111 0.000 1.859 145 A HA -0.246 4.074 4.320 0.000 0.000 0.217 145 A C 2.421 180.044 177.584 0.064 0.000 1.198 145 A CA 2.825 54.909 52.037 0.077 0.000 0.629 145 A CB -1.309 17.722 19.000 0.052 0.000 0.830 145 A HN 0.380 nan 8.150 nan 0.000 0.446 146 T N 0.204 114.780 114.554 0.037 0.000 2.597 146 T HA -0.242 4.108 4.350 0.000 0.000 0.267 146 T C 1.799 176.525 174.700 0.043 0.000 1.053 146 T CA 1.732 63.843 62.100 0.017 0.000 1.165 146 T CB -0.588 68.263 68.868 -0.029 0.000 0.863 146 T HN 0.674 nan 8.240 nan 0.000 0.427 147 D N 1.032 121.477 120.400 0.074 0.000 2.149 147 D HA -0.104 4.536 4.640 0.000 0.000 0.198 147 D C 1.883 178.267 176.300 0.139 0.000 0.990 147 D CA 1.038 55.123 54.000 0.140 0.000 0.839 147 D CB -0.200 40.805 40.800 0.341 0.000 0.948 147 D HN 0.367 nan 8.370 nan 0.000 0.460 148 L N -0.720 120.583 121.223 0.133 0.000 2.567 148 L HA 0.194 4.534 4.340 0.000 0.000 0.225 148 L C 1.590 178.503 176.870 0.073 0.000 1.119 148 L CA 0.462 55.364 54.840 0.103 0.000 0.871 148 L CB 0.025 42.148 42.059 0.107 0.000 1.036 148 L HN 0.210 nan 8.230 nan 0.000 0.459 149 G N 1.928 110.766 108.800 0.063 0.000 2.176 149 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 149 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 149 G C 0.177 175.103 174.900 0.044 0.000 1.024 149 G CA 0.710 45.838 45.100 0.046 0.000 0.755 149 G HN 0.482 nan 8.290 nan 0.000 0.507 150 I N -3.281 117.320 120.570 0.052 0.000 3.170 150 I HA 0.926 5.096 4.170 0.000 0.000 0.312 150 I C 0.441 176.586 176.117 0.046 0.000 1.085 150 I CA -1.213 60.117 61.300 0.049 0.000 0.999 150 I CB 1.910 39.945 38.000 0.059 0.000 1.233 150 I HN 0.427 nan 8.210 nan 0.000 0.467 151 A N 1.612 124.457 122.820 0.043 0.000 2.351 151 A HA 0.183 4.503 4.320 0.000 0.000 0.257 151 A C 1.106 178.716 177.584 0.043 0.000 1.087 151 A CA 0.070 52.129 52.037 0.037 0.000 0.798 151 A CB 0.509 19.528 19.000 0.031 0.000 1.033 151 A HN 0.977 nan 8.150 nan 0.000 0.488 152 E N 1.971 122.193 120.200 0.036 0.000 2.097 152 E HA -0.179 4.171 4.350 0.000 0.000 0.196 152 E C 1.763 178.386 176.600 0.039 0.000 1.000 152 E CA 1.815 58.238 56.400 0.039 0.000 0.804 152 E CB -0.433 29.284 29.700 0.028 0.000 0.740 152 E HN 0.831 nan 8.360 nan 0.000 0.454 153 G N -0.436 108.382 108.800 0.031 0.000 2.442 153 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 153 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 153 G C 1.621 176.546 174.900 0.042 0.000 1.141 153 G CA 1.337 46.453 45.100 0.028 0.000 0.763 153 G HN 0.328 nan 8.290 nan 0.000 0.554 154 T N 0.731 115.318 114.554 0.055 0.000 2.904 154 T HA -0.036 4.314 4.350 0.000 0.000 0.267 154 T C 2.543 177.297 174.700 0.091 0.000 1.059 154 T CA 0.919 63.066 62.100 0.077 0.000 1.137 154 T CB -0.069 68.844 68.868 0.075 0.000 0.879 154 T HN 0.094 nan 8.240 nan 0.000 0.467 155 V N 1.627 121.588 119.914 0.079 0.000 2.261 155 V HA -0.215 3.905 4.120 0.000 0.000 0.246 155 V C 2.461 178.601 176.094 0.077 0.000 1.047 155 V CA 1.636 63.989 62.300 0.087 0.000 1.015 155 V CB -0.512 31.363 31.823 0.086 0.000 0.642 155 V HN 0.448 nan 8.190 nan 0.000 0.446 156 K N 0.963 121.396 120.400 0.055 0.000 2.009 156 K HA -0.195 4.125 4.320 0.000 0.000 0.210 156 K C 2.483 179.098 176.600 0.026 0.000 1.049 156 K CA 2.019 58.326 56.287 0.034 0.000 0.929 156 K CB -0.499 32.008 32.500 0.011 0.000 0.714 156 K HN 0.633 nan 8.250 nan 0.000 0.440 157 S N 1.065 116.781 115.700 0.026 0.000 2.368 157 S HA -0.215 4.255 4.470 0.000 0.000 0.225 157 S C 2.132 176.804 174.600 0.121 0.000 1.030 157 S CA 1.217 59.424 58.200 0.011 0.000 0.999 157 S CB -0.338 62.915 63.200 0.088 0.000 0.844 157 S HN 0.248 nan 8.310 nan 0.000 0.459 158 R N 0.725 121.341 120.500 0.194 0.000 2.096 158 R HA 0.070 4.410 4.340 0.000 0.000 0.235 158 R C 2.429 178.806 176.300 0.128 0.000 1.127 158 R CA 1.360 57.611 56.100 0.250 0.000 0.968 158 R CB -0.467 29.962 30.300 0.214 0.000 0.861 158 R HN 0.481 nan 8.270 nan 0.000 0.440 159 L N -0.233 121.034 121.223 0.074 0.000 2.046 159 L HA -0.251 4.089 4.340 0.000 0.000 0.208 159 L C 2.759 179.603 176.870 -0.043 0.000 1.077 159 L CA 1.574 56.425 54.840 0.018 0.000 0.747 159 L CB -0.671 41.409 42.059 0.035 0.000 0.896 159 L HN 0.444 nan 8.230 nan 0.000 0.432 160 H N -0.607 118.364 119.070 -0.164 0.000 2.319 160 H HA -0.254 4.302 4.556 0.000 0.000 0.297 160 H C 2.183 177.319 175.328 -0.320 0.000 1.097 160 H CA 2.461 58.340 56.048 -0.282 0.000 1.285 160 H CB -0.083 29.422 29.762 -0.428 0.000 1.368 160 H HN 0.299 nan 8.280 nan 0.000 0.495 161 Y N 0.323 120.571 120.300 -0.088 0.000 2.314 161 Y HA 0.005 4.556 4.550 0.000 0.000 0.293 161 Y C 2.974 178.580 175.900 -0.491 0.000 1.129 161 Y CA 0.850 58.819 58.100 -0.219 0.000 1.201 161 Y CB -0.704 37.738 38.460 -0.030 0.000 0.999 161 Y HN 0.311 nan 8.280 nan 0.000 0.541 162 A N 0.023 122.543 122.820 -0.499 0.000 1.865 162 A HA -0.171 4.149 4.320 0.000 0.000 0.217 162 A C 2.379 179.803 177.584 -0.267 0.000 1.191 162 A CA 2.309 53.983 52.037 -0.605 0.000 0.623 162 A CB -1.255 17.576 19.000 -0.282 0.000 0.826 162 A HN 0.220 nan 8.150 nan 0.000 0.444 163 V N 0.394 120.186 119.914 -0.203 0.000 2.343 163 V HA -0.285 3.835 4.120 0.000 0.000 0.247 163 V C 2.616 178.612 176.094 -0.163 0.000 1.051 163 V CA 2.224 64.428 62.300 -0.160 0.000 1.036 163 V CB -0.979 30.754 31.823 -0.150 0.000 0.654 163 V HN 0.522 nan 8.190 nan 0.000 0.451 164 R N 0.534 120.903 120.500 -0.218 0.000 2.092 164 R HA -0.060 4.280 4.340 0.000 0.000 0.231 164 R C 2.473 178.720 176.300 -0.087 0.000 1.119 164 R CA 1.401 57.399 56.100 -0.170 0.000 0.970 164 R CB -0.651 29.508 30.300 -0.235 0.000 0.864 164 R HN 0.529 nan 8.270 nan 0.000 0.440 165 A N 1.834 124.609 122.820 -0.074 0.000 1.902 165 A HA -0.128 4.192 4.320 0.000 0.000 0.217 165 A C 2.178 179.756 177.584 -0.010 0.000 1.181 165 A CA 0.925 52.959 52.037 -0.006 0.000 0.623 165 A CB -0.556 18.481 19.000 0.062 0.000 0.818 165 A HN 0.254 nan 8.150 nan 0.000 0.443 166 L N -0.750 120.452 121.223 -0.035 0.000 2.017 166 L HA -0.205 4.135 4.340 0.000 0.000 0.208 166 L C 2.784 179.634 176.870 -0.033 0.000 1.073 166 L CA 2.216 57.040 54.840 -0.026 0.000 0.745 166 L CB -0.444 41.590 42.059 -0.041 0.000 0.894 166 L HN 0.543 nan 8.230 nan 0.000 0.432 167 R N -0.466 120.003 120.500 -0.051 0.000 2.091 167 R HA -0.223 4.117 4.340 0.000 0.000 0.238 167 R C 2.283 178.565 176.300 -0.031 0.000 1.136 167 R CA 1.377 57.449 56.100 -0.048 0.000 0.959 167 R CB -0.205 30.058 30.300 -0.062 0.000 0.856 167 R HN 0.239 nan 8.270 nan 0.000 0.437 168 L N 0.583 121.791 121.223 -0.025 0.000 1.997 168 L HA -0.222 4.118 4.340 0.000 0.000 0.216 168 L C 2.321 179.186 176.870 -0.007 0.000 1.074 168 L CA 2.201 57.035 54.840 -0.012 0.000 0.763 168 L CB -1.200 40.858 42.059 -0.002 0.000 0.890 168 L HN 0.275 nan 8.230 nan 0.000 0.434 169 T N -0.702 113.850 114.554 -0.004 0.000 2.708 169 T HA -0.155 4.195 4.350 0.000 0.000 0.266 169 T C 1.904 176.600 174.700 -0.007 0.000 1.037 169 T CA 0.871 62.970 62.100 -0.002 0.000 1.146 169 T CB -0.261 68.608 68.868 0.003 0.000 0.865 169 T HN 0.030 nan 8.240 nan 0.000 0.435 170 L N 1.369 122.585 121.223 -0.013 0.000 2.042 170 L HA -0.114 4.226 4.340 0.000 0.000 0.210 170 L C 2.583 179.445 176.870 -0.014 0.000 1.076 170 L CA 1.675 56.506 54.840 -0.016 0.000 0.749 170 L CB -1.363 40.681 42.059 -0.025 0.000 0.893 170 L HN 0.365 nan 8.230 nan 0.000 0.432 171 Q N -1.011 118.780 119.800 -0.015 0.000 2.050 171 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 171 Q C 2.192 178.187 176.000 -0.008 0.000 0.980 171 Q CA 1.729 57.525 55.803 -0.012 0.000 0.840 171 Q CB -0.148 28.582 28.738 -0.012 0.000 0.898 171 Q HN 0.528 nan 8.270 nan 0.000 0.424 172 E N 0.161 120.358 120.200 -0.006 0.000 2.110 172 E HA -0.190 4.160 4.350 0.000 0.000 0.193 172 E C 1.481 178.079 176.600 -0.004 0.000 0.988 172 E CA 0.609 57.006 56.400 -0.004 0.000 0.804 172 E CB 0.169 29.868 29.700 -0.002 0.000 0.745 172 E HN 0.182 nan 8.360 nan 0.000 0.458 173 L N -0.136 121.084 121.223 -0.005 0.000 2.551 173 L HA 0.037 4.377 4.340 0.000 0.000 0.228 173 L C 1.660 178.527 176.870 -0.006 0.000 1.153 173 L CA 1.690 56.527 54.840 -0.005 0.000 0.851 173 L CB -0.795 41.261 42.059 -0.006 0.000 0.959 173 L HN 0.445 nan 8.230 nan 0.000 0.451 174 G N -1.718 107.078 108.800 -0.006 0.000 2.132 174 G HA2 -0.257 3.703 3.960 0.000 0.000 0.234 174 G HA3 -0.257 3.703 3.960 0.000 0.000 0.234 174 G C 0.990 175.886 174.900 -0.007 0.000 0.989 174 G CA 0.385 45.481 45.100 -0.006 0.000 0.676 174 G HN 0.192 nan 8.290 nan 0.000 0.522 175 V N 0.485 120.394 119.914 -0.009 0.000 2.500 175 V HA 0.166 4.286 4.120 0.000 0.000 0.243 175 V C 1.704 177.790 176.094 -0.013 0.000 1.039 175 V CA 2.334 64.628 62.300 -0.011 0.000 1.053 175 V CB -0.030 31.786 31.823 -0.012 0.000 0.695 175 V HN 0.678 nan 8.190 nan 0.000 0.463 176 T N -0.080 114.465 114.554 -0.016 0.000 2.912 176 T HA 0.546 4.896 4.350 0.000 0.000 0.288 176 T C -0.195 174.497 174.700 -0.014 0.000 1.030 176 T CA -0.622 61.468 62.100 -0.017 0.000 1.020 176 T CB 2.576 71.431 68.868 -0.023 0.000 1.056 176 T HN 0.355 nan 8.240 nan 0.000 0.480 177 R N 0.000 120.492 120.500 -0.013 0.000 0.000 177 R HA 0.000 4.340 4.340 0.000 0.000 0.000 177 R CA 0.000 56.093 56.100 -0.011 0.000 0.000 177 R CB 0.000 30.295 30.300 -0.009 0.000 0.000 177 R HN 0.000 nan 8.270 nan 0.000 0.000