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_M DATA FIRST_RESID 104 DATA SEQUENCE PDEVNAALDR LLIADALAQL SAEHRAVIQR SYYRGWSTAQ IATDLGIAEG DATA SEQUENCE TVKSRLHYAV RALRLTLQEL GVTR 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 104 P HA 0.000 nan 4.420 nan 0.000 0.000 104 P C 0.000 177.300 177.300 0.001 0.000 0.000 104 P CA 0.000 63.100 63.100 0.001 0.000 0.000 104 P CB 0.000 31.701 31.700 0.001 0.000 0.000 105 D N -0.864 119.536 120.400 0.001 0.000 2.582 105 D HA 0.056 4.696 4.640 0.000 0.000 0.246 105 D C 0.957 177.258 176.300 0.002 0.000 1.334 105 D CA 0.203 54.203 54.000 0.001 0.000 0.805 105 D CB 0.498 41.298 40.800 0.001 0.000 1.087 105 D HN 0.447 nan 8.370 nan 0.000 0.499 106 E N -0.284 119.918 120.200 0.002 0.000 2.333 106 E HA -0.101 4.249 4.350 0.000 0.000 0.198 106 E C 1.323 177.924 176.600 0.002 0.000 1.007 106 E CA 0.652 57.054 56.400 0.002 0.000 0.845 106 E CB 0.367 30.069 29.700 0.002 0.000 0.766 106 E HN 0.114 nan 8.360 nan 0.000 0.507 107 V N 1.391 121.306 119.914 0.001 0.000 2.283 107 V HA -0.210 3.910 4.120 0.000 0.000 0.243 107 V C 2.126 178.221 176.094 0.000 0.000 1.039 107 V CA 1.595 63.895 62.300 0.000 0.000 1.016 107 V CB -0.489 31.334 31.823 -0.000 0.000 0.650 107 V HN 0.373 nan 8.190 nan 0.000 0.449 108 N N 0.250 118.950 118.700 0.000 0.000 2.289 108 N HA -0.109 4.631 4.740 0.000 0.000 0.184 108 N C 1.800 177.311 175.510 0.001 0.000 1.016 108 N CA 1.483 54.533 53.050 -0.000 0.000 0.872 108 N CB -0.070 38.416 38.487 -0.000 0.000 0.973 108 N HN 0.501 nan 8.380 nan 0.000 0.433 109 A N 0.888 123.709 122.820 0.002 0.000 1.929 109 A HA 0.129 4.449 4.320 0.000 0.000 0.216 109 A C 2.379 179.965 177.584 0.003 0.000 1.176 109 A CA 1.415 53.454 52.037 0.003 0.000 0.628 109 A CB -0.516 18.487 19.000 0.005 0.000 0.816 109 A HN 0.286 nan 8.150 nan 0.000 0.444 110 A N -0.177 122.645 122.820 0.002 0.000 1.858 110 A HA -0.064 4.256 4.320 0.000 0.000 0.216 110 A C 2.106 179.691 177.584 0.000 0.000 1.190 110 A CA 1.796 53.834 52.037 0.001 0.000 0.617 110 A CB -0.734 18.267 19.000 0.000 0.000 0.827 110 A HN 0.606 nan 8.150 nan 0.000 0.443 111 L N 0.316 121.539 121.223 -0.000 0.000 2.012 111 L HA -0.202 4.138 4.340 0.000 0.000 0.210 111 L C 1.729 178.598 176.870 -0.001 0.000 1.073 111 L CA 2.639 57.478 54.840 -0.001 0.000 0.748 111 L CB -1.056 41.002 42.059 -0.002 0.000 0.891 111 L HN 0.376 nan 8.230 nan 0.000 0.431 112 D N -0.609 119.791 120.400 -0.001 0.000 2.104 112 D HA -0.186 4.454 4.640 0.000 0.000 0.194 112 D C 2.312 178.612 176.300 0.000 0.000 0.994 112 D CA 1.342 55.341 54.000 -0.001 0.000 0.830 112 D CB -0.107 40.692 40.800 -0.001 0.000 0.959 112 D HN 0.364 nan 8.370 nan 0.000 0.452 113 R N -0.002 120.500 120.500 0.003 0.000 2.105 113 R HA -0.104 4.236 4.340 0.000 0.000 0.239 113 R C 2.209 178.509 176.300 0.000 0.000 1.135 113 R CA 0.515 56.618 56.100 0.005 0.000 0.967 113 R CB -0.322 29.982 30.300 0.007 0.000 0.861 113 R HN 0.209 nan 8.270 nan 0.000 0.442 114 L N 0.937 122.159 121.223 -0.002 0.000 2.056 114 L HA -0.114 4.226 4.340 0.000 0.000 0.207 114 L C 2.212 179.079 176.870 -0.005 0.000 1.078 114 L CA 1.628 56.466 54.840 -0.005 0.000 0.749 114 L CB -0.663 41.394 42.059 -0.004 0.000 0.901 114 L HN 0.243 nan 8.230 nan 0.000 0.433 115 L N -0.888 120.333 121.223 -0.004 0.000 2.093 115 L HA -0.223 4.117 4.340 0.000 0.000 0.208 115 L C 2.488 179.355 176.870 -0.004 0.000 1.085 115 L CA 1.005 55.842 54.840 -0.004 0.000 0.755 115 L CB -0.321 41.735 42.059 -0.005 0.000 0.904 115 L HN 0.185 nan 8.230 nan 0.000 0.435 116 I N -0.208 120.360 120.570 -0.003 0.000 2.252 116 I HA -0.237 3.933 4.170 0.000 0.000 0.245 116 I C 2.826 178.943 176.117 -0.000 0.000 1.102 116 I CA 1.029 62.329 61.300 -0.001 0.000 1.385 116 I CB -0.507 37.495 38.000 0.003 0.000 1.064 116 I HN 0.180 nan 8.210 nan 0.000 0.414 117 A N 0.568 123.385 122.820 -0.005 0.000 1.877 117 A HA -0.294 4.026 4.320 0.000 0.000 0.216 117 A C 2.127 179.704 177.584 -0.012 0.000 1.186 117 A CA 2.202 54.230 52.037 -0.015 0.000 0.620 117 A CB -0.730 18.257 19.000 -0.022 0.000 0.822 117 A HN 0.425 nan 8.150 nan 0.000 0.443 118 D N 0.117 120.512 120.400 -0.008 0.000 2.116 118 D HA -0.140 4.500 4.640 0.000 0.000 0.193 118 D C 2.149 178.448 176.300 -0.002 0.000 0.998 118 D CA 1.756 55.753 54.000 -0.006 0.000 0.836 118 D CB -0.332 40.465 40.800 -0.005 0.000 0.951 118 D HN 0.327 nan 8.370 nan 0.000 0.449 119 A N 0.649 123.469 122.820 -0.001 0.000 1.892 119 A HA -0.169 4.151 4.320 0.000 0.000 0.218 119 A C 2.679 180.269 177.584 0.010 0.000 1.188 119 A CA 1.471 53.510 52.037 0.003 0.000 0.631 119 A CB -0.960 18.039 19.000 -0.001 0.000 0.822 119 A HN 0.388 nan 8.150 nan 0.000 0.447 120 L N -0.954 120.274 121.223 0.008 0.000 2.083 120 L HA -0.187 4.153 4.340 0.000 0.000 0.209 120 L C 3.051 179.928 176.870 0.012 0.000 1.083 120 L CA 0.967 55.816 54.840 0.015 0.000 0.752 120 L CB -0.466 41.598 42.059 0.008 0.000 0.899 120 L HN 0.450 nan 8.230 nan 0.000 0.433 121 A N -0.518 122.303 122.820 0.001 0.000 1.972 121 A HA -0.215 4.105 4.320 0.000 0.000 0.219 121 A C 2.168 179.756 177.584 0.007 0.000 1.169 121 A CA 1.313 53.350 52.037 -0.001 0.000 0.635 121 A CB -0.333 18.663 19.000 -0.008 0.000 0.810 121 A HN 0.523 nan 8.150 nan 0.000 0.446 122 Q N -0.832 118.976 119.800 0.012 0.000 2.378 122 Q HA 0.089 4.429 4.340 0.000 0.000 0.205 122 Q C -0.257 175.762 176.000 0.032 0.000 0.954 122 Q CA -0.250 55.563 55.803 0.017 0.000 0.901 122 Q CB -0.196 28.551 28.738 0.015 0.000 0.981 122 Q HN 0.404 nan 8.270 nan 0.000 0.483 123 L N 1.973 123.224 121.223 0.046 0.000 2.529 123 L HA -0.052 4.288 4.340 0.000 0.000 0.287 123 L C 0.854 177.755 176.870 0.051 0.000 1.241 123 L CA 0.487 55.376 54.840 0.082 0.000 0.857 123 L CB 0.376 42.496 42.059 0.102 0.000 1.113 123 L HN 0.146 nan 8.230 nan 0.000 0.504 124 S N 1.860 117.581 115.700 0.036 0.000 2.584 124 S HA 0.296 4.766 4.470 0.000 0.000 0.270 124 S C 1.247 175.834 174.600 -0.022 0.000 1.346 124 S CA -0.128 58.045 58.200 -0.045 0.000 1.018 124 S CB 0.698 63.787 63.200 -0.184 0.000 0.899 124 S HN 0.738 nan 8.310 nan 0.000 0.542 125 A N 1.368 124.169 122.820 -0.031 0.000 1.933 125 A HA -0.085 4.235 4.320 0.000 0.000 0.218 125 A C 2.136 179.725 177.584 0.009 0.000 1.175 125 A CA 1.527 53.561 52.037 -0.005 0.000 0.628 125 A CB -0.947 18.047 19.000 -0.010 0.000 0.814 125 A HN 0.957 nan 8.150 nan 0.000 0.444 126 E N -1.067 119.116 120.200 -0.030 0.000 2.150 126 E HA -0.183 4.167 4.350 0.000 0.000 0.193 126 E C 1.756 178.422 176.600 0.110 0.000 0.985 126 E CA 1.219 57.623 56.400 0.008 0.000 0.814 126 E CB -0.307 29.367 29.700 -0.043 0.000 0.752 126 E HN 0.868 nan 8.360 nan 0.000 0.466 127 H N 0.104 119.203 119.070 0.047 0.000 2.372 127 H HA 0.065 4.621 4.556 0.000 0.000 0.301 127 H C 2.341 177.699 175.328 0.051 0.000 1.065 127 H CA 0.491 56.573 56.048 0.056 0.000 1.364 127 H CB 0.230 30.024 29.762 0.053 0.000 1.406 127 H HN -0.060 nan 8.280 nan 0.000 0.521 128 R N 1.038 121.637 120.500 0.165 0.000 2.096 128 R HA -0.111 4.229 4.340 0.000 0.000 0.235 128 R C 2.379 178.731 176.300 0.088 0.000 1.127 128 R CA 0.963 57.125 56.100 0.104 0.000 0.968 128 R CB -0.147 30.190 30.300 0.062 0.000 0.861 128 R HN 0.267 nan 8.270 nan 0.000 0.440 129 A N 0.614 123.483 122.820 0.083 0.000 1.873 129 A HA -0.186 4.134 4.320 0.000 0.000 0.218 129 A C 2.243 179.876 177.584 0.083 0.000 1.193 129 A CA 2.153 54.231 52.037 0.069 0.000 0.629 129 A CB -0.907 18.137 19.000 0.074 0.000 0.826 129 A HN 0.329 nan 8.150 nan 0.000 0.447 130 V N -1.937 118.045 119.914 0.113 0.000 2.427 130 V HA -0.165 3.955 4.120 0.000 0.000 0.248 130 V C 2.207 178.362 176.094 0.101 0.000 1.051 130 V CA 1.506 63.875 62.300 0.115 0.000 1.048 130 V CB -1.042 30.859 31.823 0.130 0.000 0.666 130 V HN 0.378 nan 8.190 nan 0.000 0.456 131 I N 0.871 121.503 120.570 0.105 0.000 2.179 131 I HA -0.251 3.919 4.170 0.000 0.000 0.242 131 I C 2.795 179.021 176.117 0.182 0.000 1.088 131 I CA 2.216 63.584 61.300 0.113 0.000 1.357 131 I CB -1.573 36.492 38.000 0.109 0.000 1.051 131 I HN 0.509 nan 8.210 nan 0.000 0.409 132 Q N 0.877 120.788 119.800 0.184 0.000 2.077 132 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 132 Q C 2.450 178.485 176.000 0.058 0.000 0.989 132 Q CA 2.046 57.972 55.803 0.205 0.000 0.853 132 Q CB 0.022 28.789 28.738 0.049 0.000 0.907 132 Q HN 0.405 nan 8.270 nan 0.000 0.418 133 R N -0.191 120.275 120.500 -0.056 0.000 2.073 133 R HA -0.076 4.264 4.340 0.000 0.000 0.229 133 R C 2.750 178.980 176.300 -0.116 0.000 1.120 133 R CA 1.481 57.430 56.100 -0.252 0.000 0.967 133 R CB -0.148 30.078 30.300 -0.124 0.000 0.862 133 R HN 0.395 nan 8.270 nan 0.000 0.436 134 S N -0.156 115.566 115.700 0.037 0.000 2.335 134 S HA -0.168 4.302 4.470 0.000 0.000 0.217 134 S C 1.985 176.594 174.600 0.015 0.000 1.032 134 S CA 0.784 59.027 58.200 0.072 0.000 0.985 134 S CB -0.705 62.552 63.200 0.094 0.000 0.896 134 S HN 0.381 nan 8.310 nan 0.000 0.445 135 Y N 0.974 121.194 120.300 -0.134 0.000 2.243 135 Y HA 0.122 4.672 4.550 -0.000 0.000 0.293 135 Y C 1.906 177.584 175.900 -0.369 0.000 1.124 135 Y CA 1.058 58.979 58.100 -0.298 0.000 1.159 135 Y CB -0.233 37.935 38.460 -0.485 0.000 1.008 135 Y HN 0.264 nan 8.280 nan 0.000 0.527 136 Y N -0.911 119.361 120.300 -0.045 0.000 2.476 136 Y HA 0.143 4.693 4.550 0.000 0.000 0.283 136 Y C 2.195 177.967 175.900 -0.214 0.000 1.109 136 Y CA 0.703 58.725 58.100 -0.129 0.000 1.246 136 Y CB -0.054 38.391 38.460 -0.025 0.000 1.068 136 Y HN -0.116 nan 8.280 nan 0.000 0.552 137 R N -0.565 119.830 120.500 -0.175 0.000 2.254 137 R HA 0.177 4.517 4.340 0.000 0.000 0.195 137 R C 1.294 177.471 176.300 -0.204 0.000 0.957 137 R CA 0.659 56.539 56.100 -0.366 0.000 1.024 137 R CB 0.079 29.772 30.300 -1.011 0.000 0.952 137 R HN 0.364 nan 8.270 nan 0.000 0.484 138 G N 0.708 109.433 108.800 -0.125 0.000 2.176 138 G HA2 -0.211 3.749 3.960 0.000 0.000 0.252 138 G HA3 -0.211 3.749 3.960 0.000 0.000 0.252 138 G C -0.489 174.532 174.900 0.202 0.000 1.024 138 G CA -0.115 44.983 45.100 -0.004 0.000 0.755 138 G HN 0.146 nan 8.290 nan 0.000 0.507 139 W N 1.193 122.489 121.300 -0.008 0.000 2.251 139 W HA 0.664 5.324 4.660 -0.000 0.000 0.329 139 W C 1.152 177.674 176.519 0.005 0.000 1.234 139 W CA -0.868 56.480 57.345 0.004 0.000 1.228 139 W CB 0.931 30.402 29.460 0.019 0.000 1.135 139 W HN 0.520 nan 8.180 nan 0.000 0.576 140 S N 0.367 116.190 115.700 0.205 0.000 2.624 140 S HA 0.083 4.553 4.470 0.000 0.000 0.263 140 S C 1.089 175.759 174.600 0.118 0.000 1.287 140 S CA 0.150 58.417 58.200 0.112 0.000 0.990 140 S CB 1.200 64.426 63.200 0.042 0.000 0.950 140 S HN 0.457 nan 8.310 nan 0.000 0.561 141 T N 1.315 115.918 114.554 0.082 0.000 2.759 141 T HA -0.055 4.295 4.350 0.000 0.000 0.269 141 T C 1.951 176.684 174.700 0.055 0.000 1.042 141 T CA 1.773 63.919 62.100 0.077 0.000 1.140 141 T CB -0.923 67.978 68.868 0.056 0.000 0.864 141 T HN 0.809 nan 8.240 nan 0.000 0.455 142 A N 0.616 123.451 122.820 0.024 0.000 1.970 142 A HA -0.039 4.281 4.320 0.000 0.000 0.216 142 A C 2.204 179.766 177.584 -0.037 0.000 1.170 142 A CA 1.118 53.153 52.037 -0.003 0.000 0.645 142 A CB -0.402 18.588 19.000 -0.016 0.000 0.816 142 A HN 0.576 nan 8.150 nan 0.000 0.447 143 Q N -0.241 119.516 119.800 -0.071 0.000 2.050 143 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 143 Q C 1.999 177.920 176.000 -0.132 0.000 0.980 143 Q CA 1.582 57.260 55.803 -0.209 0.000 0.840 143 Q CB -0.386 28.114 28.738 -0.395 0.000 0.898 143 Q HN 0.716 nan 8.270 nan 0.000 0.424 144 I N 0.974 121.599 120.570 0.091 0.000 2.163 144 I HA -0.323 3.847 4.170 0.000 0.000 0.243 144 I C 2.502 178.698 176.117 0.132 0.000 1.085 144 I CA 1.081 62.528 61.300 0.245 0.000 1.347 144 I CB -0.510 37.650 38.000 0.266 0.000 1.044 144 I HN 0.185 nan 8.210 nan 0.000 0.408 145 A N 0.281 123.145 122.820 0.073 0.000 1.883 145 A HA -0.232 4.088 4.320 0.000 0.000 0.217 145 A C 2.395 179.995 177.584 0.026 0.000 1.186 145 A CA 2.601 54.668 52.037 0.051 0.000 0.624 145 A CB -1.147 17.872 19.000 0.033 0.000 0.822 145 A HN 0.393 nan 8.150 nan 0.000 0.444 146 T N -0.420 114.126 114.554 -0.013 0.000 2.674 146 T HA -0.168 4.182 4.350 0.000 0.000 0.265 146 T C 1.711 176.402 174.700 -0.015 0.000 1.039 146 T CA 1.818 63.897 62.100 -0.035 0.000 1.150 146 T CB -0.483 68.333 68.868 -0.086 0.000 0.864 146 T HN 0.669 nan 8.240 nan 0.000 0.427 147 D N 0.551 120.943 120.400 -0.014 0.000 2.190 147 D HA -0.062 4.578 4.640 0.000 0.000 0.200 147 D C 1.636 177.995 176.300 0.098 0.000 0.992 147 D CA 0.927 54.964 54.000 0.061 0.000 0.854 147 D CB -0.163 40.755 40.800 0.197 0.000 0.936 147 D HN 0.339 nan 8.370 nan 0.000 0.462 148 L N -1.462 119.818 121.223 0.095 0.000 2.616 148 L HA 0.320 4.660 4.340 0.000 0.000 0.229 148 L C 1.420 178.324 176.870 0.057 0.000 1.110 148 L CA 0.232 55.124 54.840 0.086 0.000 0.884 148 L CB 0.217 42.337 42.059 0.101 0.000 1.115 148 L HN 0.198 nan 8.230 nan 0.000 0.481 149 G N 2.197 111.023 108.800 0.042 0.000 2.273 149 G HA2 -0.284 3.676 3.960 0.000 0.000 0.280 149 G HA3 -0.284 3.676 3.960 0.000 0.000 0.280 149 G C 0.126 175.045 174.900 0.031 0.000 1.047 149 G CA 0.819 45.937 45.100 0.030 0.000 0.869 149 G HN 0.498 nan 8.290 nan 0.000 0.502 150 I N -3.549 117.044 120.570 0.038 0.000 3.108 150 I HA 0.917 5.087 4.170 0.000 0.000 0.312 150 I C 0.515 176.653 176.117 0.035 0.000 1.095 150 I CA -1.328 59.995 61.300 0.038 0.000 1.000 150 I CB 1.858 39.888 38.000 0.050 0.000 1.229 150 I HN 0.389 nan 8.210 nan 0.000 0.454 151 A N 1.679 124.519 122.820 0.033 0.000 2.445 151 A HA 0.137 4.457 4.320 0.000 0.000 0.242 151 A C 1.119 178.724 177.584 0.035 0.000 1.075 151 A CA 0.107 52.161 52.037 0.028 0.000 0.777 151 A CB 0.341 19.356 19.000 0.025 0.000 1.013 151 A HN 0.991 nan 8.150 nan 0.000 0.493 152 E N 2.063 122.280 120.200 0.029 0.000 2.085 152 E HA -0.154 4.196 4.350 0.000 0.000 0.194 152 E C 1.869 178.491 176.600 0.037 0.000 0.994 152 E CA 1.550 57.970 56.400 0.032 0.000 0.801 152 E CB -0.411 29.302 29.700 0.022 0.000 0.743 152 E HN 0.869 nan 8.360 nan 0.000 0.453 153 G N -0.123 108.695 108.800 0.030 0.000 2.513 153 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 153 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 153 G C 1.644 176.572 174.900 0.047 0.000 1.160 153 G CA 1.506 46.624 45.100 0.030 0.000 0.767 153 G HN 0.327 nan 8.290 nan 0.000 0.571 154 T N 0.749 115.336 114.554 0.054 0.000 2.788 154 T HA -0.085 4.265 4.350 0.000 0.000 0.268 154 T C 2.534 177.290 174.700 0.094 0.000 1.044 154 T CA 1.092 63.237 62.100 0.075 0.000 1.139 154 T CB -0.236 68.671 68.868 0.066 0.000 0.867 154 T HN 0.086 nan 8.240 nan 0.000 0.454 155 V N 1.532 121.495 119.914 0.083 0.000 2.332 155 V HA -0.236 3.884 4.120 0.000 0.000 0.248 155 V C 2.458 178.608 176.094 0.092 0.000 1.055 155 V CA 1.644 64.001 62.300 0.095 0.000 1.038 155 V CB -0.526 31.350 31.823 0.088 0.000 0.651 155 V HN 0.481 nan 8.190 nan 0.000 0.450 156 K N -0.035 120.408 120.400 0.071 0.000 1.973 156 K HA -0.162 4.158 4.320 0.000 0.000 0.212 156 K C 2.471 179.112 176.600 0.069 0.000 1.047 156 K CA 1.797 58.117 56.287 0.056 0.000 0.937 156 K CB -0.546 31.971 32.500 0.028 0.000 0.721 156 K HN 0.329 nan 8.250 nan 0.000 0.440 157 S N 0.673 116.417 115.700 0.074 0.000 2.412 157 S HA -0.292 4.178 4.470 0.000 0.000 0.246 157 S C 1.960 176.713 174.600 0.255 0.000 1.073 157 S CA 1.958 60.243 58.200 0.141 0.000 1.186 157 S CB -0.363 62.953 63.200 0.194 0.000 1.084 157 S HN 0.304 nan 8.310 nan 0.000 0.434 158 R N 0.401 121.046 120.500 0.242 0.000 2.096 158 R HA 0.014 4.354 4.340 0.000 0.000 0.235 158 R C 2.308 178.715 176.300 0.179 0.000 1.127 158 R CA 1.111 57.382 56.100 0.285 0.000 0.968 158 R CB -0.299 30.141 30.300 0.233 0.000 0.861 158 R HN 0.386 nan 8.270 nan 0.000 0.440 159 L N -0.863 120.429 121.223 0.115 0.000 2.093 159 L HA -0.179 4.161 4.340 0.000 0.000 0.208 159 L C 2.390 179.245 176.870 -0.025 0.000 1.085 159 L CA 1.520 56.386 54.840 0.045 0.000 0.755 159 L CB -0.451 41.639 42.059 0.052 0.000 0.904 159 L HN 0.377 nan 8.230 nan 0.000 0.435 160 H N -0.876 118.115 119.070 -0.132 0.000 2.319 160 H HA -0.260 4.296 4.556 -0.000 0.000 0.299 160 H C 2.016 177.106 175.328 -0.397 0.000 1.092 160 H CA 2.347 58.225 56.048 -0.284 0.000 1.302 160 H CB -0.131 29.401 29.762 -0.382 0.000 1.373 160 H HN 0.254 nan 8.280 nan 0.000 0.497 161 Y N -0.211 120.042 120.300 -0.079 0.000 2.263 161 Y HA 0.044 4.594 4.550 0.000 0.000 0.292 161 Y C 2.779 178.366 175.900 -0.523 0.000 1.130 161 Y CA 0.824 58.786 58.100 -0.230 0.000 1.179 161 Y CB -0.707 37.736 38.460 -0.029 0.000 0.998 161 Y HN 0.406 nan 8.280 nan 0.000 0.532 162 A N -0.180 122.319 122.820 -0.534 0.000 1.877 162 A HA -0.161 4.159 4.320 0.000 0.000 0.216 162 A C 2.399 179.810 177.584 -0.288 0.000 1.186 162 A CA 2.140 53.785 52.037 -0.652 0.000 0.620 162 A CB -1.240 17.602 19.000 -0.263 0.000 0.822 162 A HN 0.233 nan 8.150 nan 0.000 0.443 163 V N 0.245 120.028 119.914 -0.218 0.000 2.343 163 V HA -0.254 3.866 4.120 0.000 0.000 0.247 163 V C 2.664 178.651 176.094 -0.178 0.000 1.051 163 V CA 2.119 64.316 62.300 -0.171 0.000 1.036 163 V CB -0.818 30.913 31.823 -0.153 0.000 0.654 163 V HN 0.506 nan 8.190 nan 0.000 0.451 164 R N 0.173 120.530 120.500 -0.238 0.000 2.096 164 R HA -0.129 4.211 4.340 0.000 0.000 0.235 164 R C 2.369 178.609 176.300 -0.101 0.000 1.127 164 R CA 1.528 57.516 56.100 -0.186 0.000 0.968 164 R CB -0.600 29.555 30.300 -0.241 0.000 0.861 164 R HN 0.540 nan 8.270 nan 0.000 0.440 165 A N 1.286 124.048 122.820 -0.096 0.000 1.968 165 A HA -0.071 4.249 4.320 0.000 0.000 0.217 165 A C 2.145 179.720 177.584 -0.015 0.000 1.169 165 A CA 0.659 52.685 52.037 -0.018 0.000 0.638 165 A CB -0.372 18.657 19.000 0.049 0.000 0.812 165 A HN 0.219 nan 8.150 nan 0.000 0.446 166 L N -0.973 120.224 121.223 -0.045 0.000 2.027 166 L HA -0.156 4.184 4.340 0.000 0.000 0.206 166 L C 2.779 179.627 176.870 -0.037 0.000 1.074 166 L CA 1.563 56.385 54.840 -0.031 0.000 0.745 166 L CB -0.414 41.617 42.059 -0.047 0.000 0.898 166 L HN 0.452 nan 8.230 nan 0.000 0.433 167 R N -0.405 120.062 120.500 -0.056 0.000 2.080 167 R HA -0.237 4.103 4.340 0.000 0.000 0.236 167 R C 2.286 178.566 176.300 -0.033 0.000 1.137 167 R CA 1.699 57.768 56.100 -0.052 0.000 0.943 167 R CB -0.450 29.810 30.300 -0.068 0.000 0.846 167 R HN 0.233 nan 8.270 nan 0.000 0.431 168 L N 0.546 121.752 121.223 -0.028 0.000 2.021 168 L HA -0.241 4.099 4.340 0.000 0.000 0.215 168 L C 2.226 179.091 176.870 -0.007 0.000 1.074 168 L CA 2.131 56.963 54.840 -0.013 0.000 0.760 168 L CB -0.804 41.254 42.059 -0.002 0.000 0.889 168 L HN 0.235 nan 8.230 nan 0.000 0.433 169 T N -0.768 113.784 114.554 -0.004 0.000 2.708 169 T HA -0.162 4.188 4.350 0.000 0.000 0.266 169 T C 1.826 176.522 174.700 -0.006 0.000 1.037 169 T CA 1.286 63.386 62.100 -0.000 0.000 1.146 169 T CB -0.285 68.586 68.868 0.005 0.000 0.865 169 T HN 0.079 nan 8.240 nan 0.000 0.435 170 L N 1.343 122.558 121.223 -0.013 0.000 2.042 170 L HA -0.086 4.254 4.340 0.000 0.000 0.210 170 L C 2.582 179.444 176.870 -0.014 0.000 1.076 170 L CA 1.595 56.426 54.840 -0.016 0.000 0.749 170 L CB -1.291 40.752 42.059 -0.025 0.000 0.893 170 L HN 0.356 nan 8.230 nan 0.000 0.432 171 Q N -0.938 118.853 119.800 -0.015 0.000 2.050 171 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 171 Q C 2.172 178.168 176.000 -0.008 0.000 0.980 171 Q CA 1.718 57.513 55.803 -0.012 0.000 0.840 171 Q CB -0.163 28.567 28.738 -0.013 0.000 0.898 171 Q HN 0.550 nan 8.270 nan 0.000 0.424 172 E N 0.231 120.428 120.200 -0.006 0.000 2.110 172 E HA -0.193 4.157 4.350 0.000 0.000 0.193 172 E C 1.456 178.054 176.600 -0.004 0.000 0.988 172 E CA 0.615 57.014 56.400 -0.003 0.000 0.804 172 E CB 0.170 29.870 29.700 -0.001 0.000 0.745 172 E HN 0.159 nan 8.360 nan 0.000 0.458 173 L N -0.226 120.994 121.223 -0.004 0.000 2.478 173 L HA 0.143 4.483 4.340 0.000 0.000 0.223 173 L C 1.580 178.447 176.870 -0.005 0.000 1.140 173 L CA 1.581 56.418 54.840 -0.004 0.000 0.842 173 L CB -0.211 41.845 42.059 -0.005 0.000 0.953 173 L HN 0.402 nan 8.230 nan 0.000 0.452 174 G N -1.836 106.960 108.800 -0.006 0.000 2.132 174 G HA2 -0.244 3.716 3.960 0.000 0.000 0.234 174 G HA3 -0.244 3.716 3.960 0.000 0.000 0.234 174 G C 0.937 175.832 174.900 -0.008 0.000 0.989 174 G CA 0.356 45.452 45.100 -0.007 0.000 0.676 174 G HN 0.171 nan 8.290 nan 0.000 0.522 175 V N -0.538 119.370 119.914 -0.010 0.000 2.599 175 V HA 0.278 4.398 4.120 0.000 0.000 0.245 175 V C 1.526 177.611 176.094 -0.014 0.000 1.046 175 V CA 2.268 64.561 62.300 -0.011 0.000 1.065 175 V CB 0.816 32.631 31.823 -0.013 0.000 0.703 175 V HN 0.605 nan 8.190 nan 0.000 0.464 176 T N -0.668 113.876 114.554 -0.016 0.000 2.906 176 T HA 0.469 4.819 4.350 0.000 0.000 0.295 176 T C -0.152 174.538 174.700 -0.016 0.000 1.061 176 T CA -0.684 61.405 62.100 -0.018 0.000 1.000 176 T CB 1.840 70.693 68.868 -0.025 0.000 1.103 176 T HN 0.394 nan 8.240 nan 0.000 0.486 177 R N 0.000 120.491 120.500 -0.015 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 -0.012 0.000 0.000 177 R CB 0.000 30.293 30.300 -0.011 0.000 0.000 177 R HN 0.000 nan 8.270 nan 0.000 0.000