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_S DATA FIRST_RESID 105 DATA SEQUENCE DEVNAALDRL LIADALAQLS AEHRAVIQRS YYRGWSTAQI ATDLGIAEGT DATA SEQUENCE VKSRLHYAVR ALRLTLQELG VTR 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 105 D HA 0.000 nan 4.640 nan 0.000 0.000 105 D C 0.000 176.301 176.300 0.001 0.000 0.000 105 D CA 0.000 54.000 54.000 0.000 0.000 0.000 105 D CB 0.000 40.800 40.800 0.000 0.000 0.000 106 E N 0.902 121.103 120.200 0.001 0.000 2.482 106 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 106 E C 1.037 177.638 176.600 0.002 0.000 1.047 106 E CA 0.543 56.945 56.400 0.002 0.000 0.869 106 E CB 0.274 29.976 29.700 0.002 0.000 0.836 106 E HN 0.093 nan 8.360 nan 0.000 0.520 107 V N 1.595 121.510 119.914 0.001 0.000 2.446 107 V HA -0.158 3.962 4.120 -0.000 0.000 0.244 107 V C 1.984 178.078 176.094 -0.000 0.000 1.039 107 V CA 1.318 63.618 62.300 0.000 0.000 1.045 107 V CB -0.413 31.410 31.823 -0.000 0.000 0.681 107 V HN 0.393 nan 8.190 nan 0.000 0.459 108 N N 0.802 119.502 118.700 -0.000 0.000 2.205 108 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 108 N C 1.869 177.379 175.510 -0.000 0.000 1.015 108 N CA 1.605 54.655 53.050 -0.001 0.000 0.862 108 N CB -0.198 38.289 38.487 -0.001 0.000 0.986 108 N HN 0.496 nan 8.380 nan 0.000 0.429 109 A N 1.004 123.825 122.820 0.001 0.000 1.930 109 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 109 A C 2.378 179.964 177.584 0.003 0.000 1.175 109 A CA 1.688 53.726 52.037 0.002 0.000 0.627 109 A CB -0.550 18.452 19.000 0.004 0.000 0.815 109 A HN 0.319 nan 8.150 nan 0.000 0.443 110 A N -0.564 122.258 122.820 0.002 0.000 1.929 110 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 110 A C 2.097 179.681 177.584 -0.000 0.000 1.176 110 A CA 1.509 53.547 52.037 0.002 0.000 0.628 110 A CB -0.583 18.418 19.000 0.001 0.000 0.816 110 A HN 0.628 nan 8.150 nan 0.000 0.444 111 L N 0.288 121.511 121.223 -0.001 0.000 1.989 111 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 111 L C 1.726 178.594 176.870 -0.002 0.000 1.071 111 L CA 2.647 57.486 54.840 -0.002 0.000 0.749 111 L CB -0.681 41.377 42.059 -0.002 0.000 0.890 111 L HN 0.330 nan 8.230 nan 0.000 0.431 112 D N -0.494 119.904 120.400 -0.002 0.000 2.104 112 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 112 D C 2.316 178.616 176.300 -0.001 0.000 0.994 112 D CA 1.405 55.404 54.000 -0.003 0.000 0.830 112 D CB -0.131 40.668 40.800 -0.003 0.000 0.959 112 D HN 0.401 nan 8.370 nan 0.000 0.452 113 R N 0.160 120.661 120.500 0.002 0.000 2.096 113 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 113 R C 2.461 178.761 176.300 -0.001 0.000 1.127 113 R CA 0.455 56.558 56.100 0.005 0.000 0.968 113 R CB -0.448 29.856 30.300 0.008 0.000 0.861 113 R HN 0.244 nan 8.270 nan 0.000 0.440 114 L N 1.001 122.222 121.223 -0.003 0.000 2.017 114 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 114 L C 2.256 179.122 176.870 -0.007 0.000 1.073 114 L CA 1.500 56.337 54.840 -0.006 0.000 0.745 114 L CB -0.225 41.830 42.059 -0.005 0.000 0.894 114 L HN 0.262 nan 8.230 nan 0.000 0.432 115 L N -0.655 120.564 121.223 -0.005 0.000 2.093 115 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 115 L C 2.480 179.346 176.870 -0.006 0.000 1.085 115 L CA 1.063 55.899 54.840 -0.006 0.000 0.755 115 L CB -0.311 41.744 42.059 -0.006 0.000 0.904 115 L HN 0.233 nan 8.230 nan 0.000 0.435 116 I N 0.034 120.601 120.570 -0.005 0.000 2.179 116 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 116 I C 2.835 178.950 176.117 -0.004 0.000 1.088 116 I CA 1.269 62.567 61.300 -0.004 0.000 1.357 116 I CB -0.469 37.531 38.000 0.000 0.000 1.051 116 I HN 0.180 nan 8.210 nan 0.000 0.409 117 A N 0.310 123.125 122.820 -0.009 0.000 1.908 117 A HA -0.340 3.980 4.320 -0.000 0.000 0.218 117 A C 1.988 179.561 177.584 -0.018 0.000 1.181 117 A CA 2.526 54.550 52.037 -0.021 0.000 0.627 117 A CB -0.893 18.091 19.000 -0.027 0.000 0.818 117 A HN 0.487 nan 8.150 nan 0.000 0.445 118 D N -0.494 119.899 120.400 -0.012 0.000 2.097 118 D HA -0.049 4.591 4.640 -0.000 0.000 0.195 118 D C 2.072 178.370 176.300 -0.005 0.000 0.989 118 D CA 1.727 55.721 54.000 -0.009 0.000 0.827 118 D CB -0.216 40.580 40.800 -0.007 0.000 0.966 118 D HN 0.358 nan 8.370 nan 0.000 0.456 119 A N -0.028 122.790 122.820 -0.003 0.000 1.940 119 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 119 A C 2.381 179.970 177.584 0.009 0.000 1.176 119 A CA 1.104 53.142 52.037 0.002 0.000 0.631 119 A CB -0.841 18.159 19.000 -0.001 0.000 0.814 119 A HN 0.378 nan 8.150 nan 0.000 0.446 120 L N -0.958 120.268 121.223 0.005 0.000 2.056 120 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 120 L C 3.061 179.935 176.870 0.006 0.000 1.078 120 L CA 1.000 55.847 54.840 0.010 0.000 0.749 120 L CB -0.455 41.603 42.059 -0.003 0.000 0.901 120 L HN 0.436 nan 8.230 nan 0.000 0.433 121 A N -0.727 122.090 122.820 -0.006 0.000 2.019 121 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 121 A C 2.149 179.734 177.584 0.001 0.000 1.164 121 A CA 1.311 53.344 52.037 -0.007 0.000 0.644 121 A CB -0.343 18.649 19.000 -0.013 0.000 0.805 121 A HN 0.502 nan 8.150 nan 0.000 0.449 122 Q N -1.002 118.802 119.800 0.007 0.000 2.378 122 Q HA 0.087 4.427 4.340 -0.000 0.000 0.205 122 Q C -0.299 175.716 176.000 0.024 0.000 0.954 122 Q CA -0.273 55.537 55.803 0.011 0.000 0.901 122 Q CB -0.146 28.599 28.738 0.011 0.000 0.981 122 Q HN 0.427 nan 8.270 nan 0.000 0.483 123 L N 1.760 123.007 121.223 0.040 0.000 2.506 123 L HA -0.042 4.298 4.340 -0.000 0.000 0.281 123 L C 0.693 177.581 176.870 0.030 0.000 1.228 123 L CA 0.471 55.355 54.840 0.072 0.000 0.850 123 L CB 0.538 42.656 42.059 0.099 0.000 1.110 123 L HN 0.120 nan 8.230 nan 0.000 0.496 124 S N 2.129 117.824 115.700 -0.010 0.000 2.573 124 S HA 0.212 4.682 4.470 -0.000 0.000 0.277 124 S C 1.343 175.923 174.600 -0.033 0.000 1.346 124 S CA -0.148 58.006 58.200 -0.076 0.000 1.034 124 S CB 0.563 63.625 63.200 -0.229 0.000 0.879 124 S HN 0.774 nan 8.310 nan 0.000 0.528 125 A N 1.786 124.587 122.820 -0.032 0.000 1.917 125 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 125 A C 2.152 179.744 177.584 0.013 0.000 1.182 125 A CA 1.841 53.874 52.037 -0.005 0.000 0.633 125 A CB -1.080 17.915 19.000 -0.009 0.000 0.819 125 A HN 0.972 nan 8.150 nan 0.000 0.448 126 E N -1.177 119.014 120.200 -0.015 0.000 2.077 126 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 126 E C 1.868 178.552 176.600 0.140 0.000 0.989 126 E CA 1.444 57.862 56.400 0.030 0.000 0.800 126 E CB -0.328 29.364 29.700 -0.014 0.000 0.746 126 E HN 0.873 nan 8.360 nan 0.000 0.452 127 H N -0.355 118.741 119.070 0.044 0.000 2.395 127 H HA 0.016 4.572 4.556 -0.000 0.000 0.299 127 H C 2.331 177.688 175.328 0.048 0.000 1.070 127 H CA 0.565 56.646 56.048 0.054 0.000 1.356 127 H CB 0.215 30.008 29.762 0.052 0.000 1.401 127 H HN -0.040 nan 8.280 nan 0.000 0.524 128 R N 0.880 121.475 120.500 0.159 0.000 2.090 128 R HA -0.061 4.279 4.340 -0.000 0.000 0.228 128 R C 2.444 178.792 176.300 0.080 0.000 1.110 128 R CA 0.930 57.089 56.100 0.097 0.000 0.973 128 R CB -0.101 30.230 30.300 0.053 0.000 0.869 128 R HN 0.241 nan 8.270 nan 0.000 0.440 129 A N 0.615 123.480 122.820 0.075 0.000 1.908 129 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 129 A C 2.204 179.831 177.584 0.071 0.000 1.181 129 A CA 2.022 54.095 52.037 0.059 0.000 0.627 129 A CB -0.779 18.259 19.000 0.063 0.000 0.818 129 A HN 0.335 nan 8.150 nan 0.000 0.445 130 V N -2.307 117.669 119.914 0.102 0.000 2.488 130 V HA -0.101 4.019 4.120 -0.000 0.000 0.246 130 V C 2.229 178.377 176.094 0.091 0.000 1.046 130 V CA 1.603 63.964 62.300 0.102 0.000 1.053 130 V CB -0.840 31.053 31.823 0.116 0.000 0.679 130 V HN 0.471 nan 8.190 nan 0.000 0.458 131 I N 0.411 121.040 120.570 0.098 0.000 2.252 131 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 131 I C 2.889 179.113 176.117 0.178 0.000 1.102 131 I CA 2.140 63.508 61.300 0.115 0.000 1.385 131 I CB -0.359 37.704 38.000 0.105 0.000 1.064 131 I HN 0.411 nan 8.210 nan 0.000 0.414 132 Q N 1.257 121.154 119.800 0.162 0.000 2.061 132 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 132 Q C 2.341 178.360 176.000 0.031 0.000 0.984 132 Q CA 1.847 57.754 55.803 0.174 0.000 0.846 132 Q CB 0.014 28.768 28.738 0.028 0.000 0.902 132 Q HN 0.409 nan 8.270 nan 0.000 0.421 133 R N -0.109 120.343 120.500 -0.080 0.000 2.090 133 R HA -0.068 4.272 4.340 -0.000 0.000 0.228 133 R C 2.723 178.931 176.300 -0.153 0.000 1.110 133 R CA 1.431 57.360 56.100 -0.285 0.000 0.973 133 R CB -0.064 30.136 30.300 -0.166 0.000 0.869 133 R HN 0.392 nan 8.270 nan 0.000 0.440 134 S N -0.199 115.508 115.700 0.011 0.000 2.336 134 S HA -0.157 4.313 4.470 -0.000 0.000 0.216 134 S C 1.951 176.547 174.600 -0.008 0.000 1.032 134 S CA 0.710 58.939 58.200 0.049 0.000 0.973 134 S CB -0.692 62.558 63.200 0.083 0.000 0.888 134 S HN 0.383 nan 8.310 nan 0.000 0.455 135 Y N 1.055 121.283 120.300 -0.121 0.000 2.231 135 Y HA 0.120 4.670 4.550 -0.000 0.000 0.294 135 Y C 1.967 177.655 175.900 -0.352 0.000 1.120 135 Y CA 1.054 58.993 58.100 -0.268 0.000 1.141 135 Y CB -0.299 37.913 38.460 -0.413 0.000 1.022 135 Y HN 0.232 nan 8.280 nan 0.000 0.523 136 Y N -0.455 119.816 120.300 -0.047 0.000 2.475 136 Y HA 0.108 4.658 4.550 -0.000 0.000 0.289 136 Y C 2.053 177.817 175.900 -0.227 0.000 1.121 136 Y CA 0.829 58.855 58.100 -0.124 0.000 1.257 136 Y CB 0.044 38.498 38.460 -0.011 0.000 1.026 136 Y HN -0.031 nan 8.280 nan 0.000 0.555 137 R N -1.011 119.362 120.500 -0.211 0.000 2.335 137 R HA 0.234 4.574 4.340 -0.000 0.000 0.210 137 R C 1.266 177.425 176.300 -0.235 0.000 0.892 137 R CA 0.597 56.474 56.100 -0.371 0.000 1.048 137 R CB 0.474 30.200 30.300 -0.958 0.000 1.067 137 R HN 0.300 nan 8.270 nan 0.000 0.524 138 G N 1.074 109.771 108.800 -0.171 0.000 2.160 138 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.251 138 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.251 138 G C -0.420 174.592 174.900 0.188 0.000 1.008 138 G CA -0.076 45.002 45.100 -0.035 0.000 0.724 138 G HN 0.137 nan 8.290 nan 0.000 0.514 139 W N 1.451 122.740 121.300 -0.018 0.000 2.202 139 W HA 0.633 5.293 4.660 -0.000 0.000 0.332 139 W C 1.245 177.763 176.519 -0.001 0.000 1.263 139 W CA -0.819 56.524 57.345 -0.004 0.000 1.223 139 W CB 0.535 30.002 29.460 0.012 0.000 1.128 139 W HN 0.547 nan 8.180 nan 0.000 0.573 140 S N -0.094 115.730 115.700 0.207 0.000 2.624 140 S HA 0.065 4.535 4.470 -0.000 0.000 0.263 140 S C 1.088 175.763 174.600 0.124 0.000 1.287 140 S CA 0.076 58.346 58.200 0.116 0.000 0.990 140 S CB 1.064 64.295 63.200 0.051 0.000 0.950 140 S HN 0.479 nan 8.310 nan 0.000 0.561 141 T N 0.798 115.403 114.554 0.086 0.000 2.759 141 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 141 T C 1.943 176.681 174.700 0.063 0.000 1.042 141 T CA 1.713 63.861 62.100 0.079 0.000 1.140 141 T CB -1.009 67.892 68.868 0.055 0.000 0.864 141 T HN 0.791 nan 8.240 nan 0.000 0.455 142 A N 0.649 123.490 122.820 0.035 0.000 1.929 142 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 142 A C 2.198 179.775 177.584 -0.011 0.000 1.176 142 A CA 1.361 53.404 52.037 0.009 0.000 0.628 142 A CB -0.454 18.540 19.000 -0.009 0.000 0.816 142 A HN 0.615 nan 8.150 nan 0.000 0.444 143 Q N -0.486 119.294 119.800 -0.033 0.000 2.172 143 Q HA -0.014 4.326 4.340 -0.000 0.000 0.200 143 Q C 1.913 177.900 176.000 -0.022 0.000 0.964 143 Q CA 1.259 56.977 55.803 -0.141 0.000 0.855 143 Q CB -0.284 28.253 28.738 -0.336 0.000 0.918 143 Q HN 0.728 nan 8.270 nan 0.000 0.444 144 I N 0.858 121.525 120.570 0.161 0.000 2.252 144 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 144 I C 2.461 178.669 176.117 0.152 0.000 1.102 144 I CA 0.890 62.350 61.300 0.268 0.000 1.385 144 I CB -0.438 37.712 38.000 0.250 0.000 1.064 144 I HN 0.155 nan 8.210 nan 0.000 0.414 145 A N 0.638 123.513 122.820 0.092 0.000 1.865 145 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 145 A C 2.412 180.023 177.584 0.046 0.000 1.191 145 A CA 2.701 54.776 52.037 0.063 0.000 0.623 145 A CB -1.276 17.749 19.000 0.042 0.000 0.826 145 A HN 0.379 nan 8.150 nan 0.000 0.444 146 T N -0.381 114.181 114.554 0.014 0.000 2.665 146 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 146 T C 1.690 176.397 174.700 0.012 0.000 1.035 146 T CA 1.906 64.001 62.100 -0.009 0.000 1.151 146 T CB -0.458 68.374 68.868 -0.060 0.000 0.862 146 T HN 0.652 nan 8.240 nan 0.000 0.438 147 D N 0.404 120.827 120.400 0.038 0.000 2.178 147 D HA 0.015 4.655 4.640 -0.000 0.000 0.202 147 D C 1.712 178.084 176.300 0.121 0.000 0.974 147 D CA 0.681 54.742 54.000 0.102 0.000 0.841 147 D CB -0.148 40.818 40.800 0.276 0.000 0.953 147 D HN 0.313 nan 8.370 nan 0.000 0.478 148 L N -1.258 120.034 121.223 0.116 0.000 2.585 148 L HA 0.292 4.632 4.340 -0.000 0.000 0.226 148 L C 1.398 178.309 176.870 0.068 0.000 1.113 148 L CA 0.363 55.262 54.840 0.099 0.000 0.876 148 L CB 0.219 42.344 42.059 0.109 0.000 1.072 148 L HN 0.246 nan 8.230 nan 0.000 0.468 149 G N 1.854 110.687 108.800 0.055 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 0.202 175.125 174.900 0.039 0.000 1.024 149 G CA 0.713 45.837 45.100 0.039 0.000 0.755 149 G HN 0.468 nan 8.290 nan 0.000 0.507 150 I N -3.241 117.357 120.570 0.047 0.000 3.170 150 I HA 0.923 5.093 4.170 -0.000 0.000 0.312 150 I C 0.529 176.672 176.117 0.043 0.000 1.085 150 I CA -1.237 60.091 61.300 0.046 0.000 0.999 150 I CB 1.815 39.850 38.000 0.057 0.000 1.233 150 I HN 0.375 nan 8.210 nan 0.000 0.467 151 A N 1.552 124.396 122.820 0.040 0.000 2.366 151 A HA 0.195 4.515 4.320 -0.000 0.000 0.249 151 A C 1.071 178.680 177.584 0.042 0.000 1.084 151 A CA -0.199 51.859 52.037 0.035 0.000 0.794 151 A CB 0.402 19.421 19.000 0.030 0.000 1.034 151 A HN 0.941 nan 8.150 nan 0.000 0.491 152 E N 1.476 121.697 120.200 0.035 0.000 2.085 152 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 152 E C 2.054 178.678 176.600 0.039 0.000 0.994 152 E CA 1.611 58.034 56.400 0.037 0.000 0.801 152 E CB -0.272 29.443 29.700 0.026 0.000 0.743 152 E HN 0.903 nan 8.360 nan 0.000 0.453 153 G N -0.034 108.786 108.800 0.033 0.000 2.442 153 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 153 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 153 G C 1.606 176.534 174.900 0.047 0.000 1.141 153 G CA 1.420 46.539 45.100 0.032 0.000 0.763 153 G HN 0.251 nan 8.290 nan 0.000 0.554 154 T N 0.599 115.187 114.554 0.057 0.000 2.857 154 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 154 T C 2.555 177.312 174.700 0.094 0.000 1.048 154 T CA 0.879 63.026 62.100 0.078 0.000 1.139 154 T CB -0.089 68.822 68.868 0.071 0.000 0.874 154 T HN 0.075 nan 8.240 nan 0.000 0.455 155 V N 1.729 121.693 119.914 0.083 0.000 2.287 155 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 155 V C 2.465 178.610 176.094 0.085 0.000 1.053 155 V CA 1.634 63.989 62.300 0.092 0.000 1.027 155 V CB -0.498 31.378 31.823 0.088 0.000 0.646 155 V HN 0.474 nan 8.190 nan 0.000 0.447 156 K N 0.831 121.270 120.400 0.065 0.000 2.009 156 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 156 K C 2.451 179.083 176.600 0.052 0.000 1.049 156 K CA 2.001 58.317 56.287 0.047 0.000 0.929 156 K CB -0.470 32.044 32.500 0.023 0.000 0.714 156 K HN 0.640 nan 8.250 nan 0.000 0.440 157 S N 0.966 116.704 115.700 0.064 0.000 2.383 157 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 157 S C 2.108 176.847 174.600 0.232 0.000 1.026 157 S CA 0.874 59.123 58.200 0.082 0.000 0.981 157 S CB -0.252 63.039 63.200 0.151 0.000 0.818 157 S HN 0.215 nan 8.310 nan 0.000 0.472 158 R N 0.686 121.328 120.500 0.236 0.000 2.096 158 R HA 0.094 4.434 4.340 -0.000 0.000 0.235 158 R C 2.332 178.718 176.300 0.143 0.000 1.127 158 R CA 1.409 57.670 56.100 0.269 0.000 0.968 158 R CB -0.458 29.974 30.300 0.221 0.000 0.861 158 R HN 0.455 nan 8.270 nan 0.000 0.440 159 L N -0.486 120.790 121.223 0.089 0.000 2.093 159 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 159 L C 2.694 179.542 176.870 -0.036 0.000 1.085 159 L CA 1.217 56.070 54.840 0.023 0.000 0.755 159 L CB -0.614 41.468 42.059 0.038 0.000 0.904 159 L HN 0.420 nan 8.230 nan 0.000 0.435 160 H N -0.458 118.522 119.070 -0.151 0.000 2.319 160 H HA -0.250 4.306 4.556 -0.000 0.000 0.299 160 H C 2.150 177.276 175.328 -0.336 0.000 1.092 160 H CA 2.381 58.258 56.048 -0.286 0.000 1.302 160 H CB -0.085 29.409 29.762 -0.446 0.000 1.373 160 H HN 0.279 nan 8.280 nan 0.000 0.497 161 Y N 0.413 120.674 120.300 -0.066 0.000 2.263 161 Y HA -0.010 4.540 4.550 -0.000 0.000 0.292 161 Y C 3.017 178.607 175.900 -0.516 0.000 1.130 161 Y CA 0.975 58.951 58.100 -0.206 0.000 1.179 161 Y CB -0.690 37.764 38.460 -0.011 0.000 0.998 161 Y HN 0.325 nan 8.280 nan 0.000 0.532 162 A N -0.164 122.311 122.820 -0.574 0.000 1.865 162 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 162 A C 2.403 179.835 177.584 -0.254 0.000 1.191 162 A CA 2.215 53.868 52.037 -0.640 0.000 0.623 162 A CB -1.260 17.560 19.000 -0.300 0.000 0.826 162 A HN 0.223 nan 8.150 nan 0.000 0.444 163 V N -0.094 119.701 119.914 -0.198 0.000 2.343 163 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 163 V C 2.655 178.654 176.094 -0.159 0.000 1.051 163 V CA 2.295 64.504 62.300 -0.151 0.000 1.036 163 V CB -0.846 30.892 31.823 -0.141 0.000 0.654 163 V HN 0.515 nan 8.190 nan 0.000 0.451 164 R N -0.000 120.369 120.500 -0.219 0.000 2.092 164 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 164 R C 2.452 178.704 176.300 -0.080 0.000 1.119 164 R CA 1.390 57.386 56.100 -0.174 0.000 0.970 164 R CB -0.582 29.564 30.300 -0.256 0.000 0.864 164 R HN 0.535 nan 8.270 nan 0.000 0.440 165 A N 1.334 124.122 122.820 -0.054 0.000 1.908 165 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 165 A C 2.122 179.710 177.584 0.006 0.000 1.181 165 A CA 1.049 53.097 52.037 0.019 0.000 0.627 165 A CB -0.605 18.458 19.000 0.105 0.000 0.818 165 A HN 0.269 nan 8.150 nan 0.000 0.445 166 L N -0.878 120.334 121.223 -0.018 0.000 2.012 166 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 166 L C 2.823 179.677 176.870 -0.027 0.000 1.073 166 L CA 2.247 57.077 54.840 -0.016 0.000 0.748 166 L CB -0.438 41.600 42.059 -0.035 0.000 0.891 166 L HN 0.541 nan 8.230 nan 0.000 0.431 167 R N -0.515 119.957 120.500 -0.046 0.000 2.081 167 R HA -0.226 4.114 4.340 -0.000 0.000 0.235 167 R C 2.283 178.566 176.300 -0.029 0.000 1.131 167 R CA 1.417 57.490 56.100 -0.046 0.000 0.960 167 R CB -0.248 30.014 30.300 -0.063 0.000 0.856 167 R HN 0.231 nan 8.270 nan 0.000 0.436 168 L N 0.563 121.773 121.223 -0.022 0.000 2.012 168 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 168 L C 2.119 178.987 176.870 -0.004 0.000 1.073 168 L CA 2.082 56.916 54.840 -0.009 0.000 0.748 168 L CB -0.847 41.214 42.059 0.002 0.000 0.891 168 L HN 0.242 nan 8.230 nan 0.000 0.431 169 T N -0.694 113.860 114.554 -0.001 0.000 2.708 169 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 169 T C 1.841 176.538 174.700 -0.005 0.000 1.037 169 T CA 1.156 63.256 62.100 0.001 0.000 1.146 169 T CB -0.306 68.566 68.868 0.006 0.000 0.865 169 T HN 0.069 nan 8.240 nan 0.000 0.435 170 L N 1.393 122.609 121.223 -0.011 0.000 2.127 170 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 170 L C 2.520 179.381 176.870 -0.014 0.000 1.089 170 L CA 1.556 56.387 54.840 -0.015 0.000 0.757 170 L CB -1.214 40.831 42.059 -0.023 0.000 0.899 170 L HN 0.381 nan 8.230 nan 0.000 0.434 171 Q N -1.106 118.686 119.800 -0.014 0.000 2.083 171 Q HA -0.217 4.123 4.340 -0.000 0.000 0.198 171 Q C 2.122 178.117 176.000 -0.007 0.000 0.969 171 Q CA 1.381 57.177 55.803 -0.011 0.000 0.838 171 Q CB -0.102 28.629 28.738 -0.012 0.000 0.900 171 Q HN 0.529 nan 8.270 nan 0.000 0.436 172 E N 0.369 120.566 120.200 -0.005 0.000 2.110 172 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 172 E C 1.376 177.974 176.600 -0.004 0.000 0.988 172 E CA 0.601 56.999 56.400 -0.003 0.000 0.804 172 E CB 0.191 29.890 29.700 -0.001 0.000 0.745 172 E HN 0.145 nan 8.360 nan 0.000 0.458 173 L N -0.212 121.008 121.223 -0.005 0.000 2.552 173 L HA 0.113 4.453 4.340 -0.000 0.000 0.227 173 L C 1.517 178.383 176.870 -0.006 0.000 1.146 173 L CA 1.525 56.362 54.840 -0.005 0.000 0.858 173 L CB -0.297 41.758 42.059 -0.005 0.000 0.969 173 L HN 0.375 nan 8.230 nan 0.000 0.451 174 G N -1.718 107.079 108.800 -0.006 0.000 2.136 174 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 174 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 174 G C 1.012 175.908 174.900 -0.008 0.000 0.989 174 G CA 0.425 45.521 45.100 -0.007 0.000 0.682 174 G HN 0.200 nan 8.290 nan 0.000 0.522 175 V N -0.622 119.286 119.914 -0.010 0.000 2.649 175 V HA 0.258 4.378 4.120 -0.000 0.000 0.248 175 V C 1.500 177.585 176.094 -0.014 0.000 1.054 175 V CA 2.299 64.592 62.300 -0.012 0.000 1.073 175 V CB 0.656 32.471 31.823 -0.013 0.000 0.699 175 V HN 0.654 nan 8.190 nan 0.000 0.463 176 T N -1.565 112.980 114.554 -0.015 0.000 2.883 176 T HA 0.521 4.871 4.350 -0.000 0.000 0.301 176 T C -0.294 174.397 174.700 -0.015 0.000 1.158 176 T CA -0.662 61.427 62.100 -0.017 0.000 1.007 176 T CB 1.961 70.815 68.868 -0.024 0.000 1.186 176 T HN 0.171 nan 8.240 nan 0.000 0.499 177 R N 0.000 120.491 120.500 -0.014 0.000 2.786 177 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 177 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 177 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535