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_K DATA FIRST_RESID 107 DATA SEQUENCE VNAALDRLLI ADALAQLSAE HRAVIQRSYY RGWSTAQIAT DLGIAEGTVK DATA SEQUENCE SRLHYAVRAL RLTLQELGVT R 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 107 V HA 0.000 nan 4.120 nan 0.000 0.000 107 V C 0.000 176.094 176.094 -0.000 0.000 0.000 107 V CA 0.000 62.299 62.300 -0.001 0.000 0.000 107 V CB 0.000 31.823 31.823 -0.001 0.000 0.000 108 N N -0.501 118.199 118.700 -0.000 0.000 2.308 108 N HA 0.641 5.381 4.740 0.000 0.000 0.283 108 N C 0.694 176.205 175.510 0.001 0.000 1.105 108 N CA 0.431 53.481 53.050 0.001 0.000 0.840 108 N CB 2.398 40.886 38.487 0.001 0.000 1.633 108 N HN 0.191 nan 8.380 nan 0.000 0.476 109 A N 1.889 124.711 122.820 0.003 0.000 1.972 109 A HA -0.028 4.292 4.320 0.000 0.000 0.219 109 A C 1.888 179.475 177.584 0.005 0.000 1.169 109 A CA 2.158 54.197 52.037 0.005 0.000 0.635 109 A CB -0.446 18.558 19.000 0.007 0.000 0.810 109 A HN 0.709 nan 8.150 nan 0.000 0.446 110 A N -0.551 122.272 122.820 0.004 0.000 1.929 110 A HA 0.235 4.555 4.320 0.000 0.000 0.216 110 A C 2.412 179.997 177.584 0.002 0.000 1.176 110 A CA 1.989 54.028 52.037 0.004 0.000 0.628 110 A CB -1.048 17.954 19.000 0.003 0.000 0.816 110 A HN 1.188 nan 8.150 nan 0.000 0.444 111 L N -0.774 120.450 121.223 0.001 0.000 2.056 111 L HA -0.119 4.221 4.340 0.000 0.000 0.207 111 L C 2.194 179.064 176.870 -0.001 0.000 1.078 111 L CA 2.805 57.645 54.840 -0.000 0.000 0.749 111 L CB -1.737 40.321 42.059 -0.001 0.000 0.901 111 L HN 0.426 nan 8.230 nan 0.000 0.433 112 D N 0.175 120.575 120.400 -0.000 0.000 2.106 112 D HA -0.234 4.406 4.640 0.000 0.000 0.191 112 D C 2.263 178.563 176.300 0.001 0.000 0.997 112 D CA 1.986 55.986 54.000 -0.001 0.000 0.834 112 D CB -0.230 40.570 40.800 -0.000 0.000 0.956 112 D HN 0.774 nan 8.370 nan 0.000 0.448 113 R N 0.773 121.276 120.500 0.004 0.000 2.096 113 R HA -0.047 4.293 4.340 0.000 0.000 0.235 113 R C 2.521 178.821 176.300 0.001 0.000 1.127 113 R CA 0.827 56.930 56.100 0.006 0.000 0.968 113 R CB -0.983 29.324 30.300 0.012 0.000 0.861 113 R HN 0.200 nan 8.270 nan 0.000 0.440 114 L N 0.720 121.942 121.223 -0.001 0.000 1.989 114 L HA -0.164 4.176 4.340 0.000 0.000 0.211 114 L C 2.508 179.375 176.870 -0.005 0.000 1.071 114 L CA 1.526 56.363 54.840 -0.004 0.000 0.749 114 L CB -0.637 41.419 42.059 -0.004 0.000 0.890 114 L HN 0.173 nan 8.230 nan 0.000 0.431 115 L N -0.426 120.794 121.223 -0.004 0.000 2.042 115 L HA -0.248 4.092 4.340 0.000 0.000 0.210 115 L C 2.512 179.379 176.870 -0.005 0.000 1.076 115 L CA 1.350 56.187 54.840 -0.005 0.000 0.749 115 L CB -0.506 41.550 42.059 -0.005 0.000 0.893 115 L HN 0.236 nan 8.230 nan 0.000 0.432 116 I N 0.005 120.572 120.570 -0.004 0.000 2.226 116 I HA -0.281 3.889 4.170 0.000 0.000 0.245 116 I C 2.856 178.971 176.117 -0.004 0.000 1.100 116 I CA 1.176 62.474 61.300 -0.003 0.000 1.374 116 I CB -0.538 37.464 38.000 0.002 0.000 1.057 116 I HN 0.213 nan 8.210 nan 0.000 0.413 117 A N 0.432 123.247 122.820 -0.008 0.000 1.902 117 A HA -0.293 4.027 4.320 0.000 0.000 0.217 117 A C 2.051 179.625 177.584 -0.017 0.000 1.181 117 A CA 2.191 54.217 52.037 -0.019 0.000 0.623 117 A CB -0.689 18.297 19.000 -0.023 0.000 0.818 117 A HN 0.411 nan 8.150 nan 0.000 0.443 118 D N 0.083 120.476 120.400 -0.012 0.000 2.116 118 D HA -0.141 4.499 4.640 0.000 0.000 0.193 118 D C 2.131 178.428 176.300 -0.006 0.000 0.998 118 D CA 1.837 55.831 54.000 -0.009 0.000 0.836 118 D CB -0.332 40.464 40.800 -0.007 0.000 0.951 118 D HN 0.343 nan 8.370 nan 0.000 0.449 119 A N 0.277 123.094 122.820 -0.004 0.000 1.908 119 A HA -0.134 4.186 4.320 0.000 0.000 0.218 119 A C 2.627 180.214 177.584 0.005 0.000 1.181 119 A CA 1.243 53.280 52.037 0.000 0.000 0.627 119 A CB -0.881 18.117 19.000 -0.003 0.000 0.818 119 A HN 0.377 nan 8.150 nan 0.000 0.445 120 L N -0.942 120.282 121.223 0.001 0.000 2.093 120 L HA -0.178 4.162 4.340 0.000 0.000 0.208 120 L C 3.045 179.915 176.870 0.001 0.000 1.085 120 L CA 0.937 55.779 54.840 0.004 0.000 0.755 120 L CB -0.411 41.641 42.059 -0.010 0.000 0.904 120 L HN 0.454 nan 8.230 nan 0.000 0.435 121 A N -0.629 122.185 122.820 -0.009 0.000 1.969 121 A HA -0.219 4.101 4.320 0.000 0.000 0.218 121 A C 2.141 179.724 177.584 -0.001 0.000 1.169 121 A CA 1.265 53.296 52.037 -0.010 0.000 0.635 121 A CB -0.328 18.664 19.000 -0.014 0.000 0.810 121 A HN 0.508 nan 8.150 nan 0.000 0.445 122 Q N -0.790 119.013 119.800 0.005 0.000 2.297 122 Q HA 0.052 4.392 4.340 0.000 0.000 0.204 122 Q C -0.225 175.788 176.000 0.022 0.000 0.962 122 Q CA -0.181 55.627 55.803 0.009 0.000 0.879 122 Q CB -0.240 28.504 28.738 0.010 0.000 0.947 122 Q HN 0.406 nan 8.270 nan 0.000 0.462 123 L N 1.860 123.106 121.223 0.038 0.000 2.529 123 L HA -0.057 4.283 4.340 0.000 0.000 0.287 123 L C 0.844 177.734 176.870 0.033 0.000 1.241 123 L CA 0.517 55.402 54.840 0.074 0.000 0.857 123 L CB 0.290 42.409 42.059 0.099 0.000 1.113 123 L HN 0.148 nan 8.230 nan 0.000 0.504 124 S N 1.857 117.555 115.700 -0.004 0.000 2.584 124 S HA 0.309 4.779 4.470 0.000 0.000 0.270 124 S C 1.307 175.884 174.600 -0.040 0.000 1.346 124 S CA -0.159 57.991 58.200 -0.083 0.000 1.018 124 S CB 0.684 63.734 63.200 -0.250 0.000 0.899 124 S HN 0.745 nan 8.310 nan 0.000 0.542 125 A N 1.365 124.160 122.820 -0.041 0.000 1.892 125 A HA -0.140 4.180 4.320 0.000 0.000 0.218 125 A C 2.148 179.736 177.584 0.006 0.000 1.188 125 A CA 1.864 53.893 52.037 -0.013 0.000 0.631 125 A CB -1.226 17.764 19.000 -0.017 0.000 0.822 125 A HN 0.975 nan 8.150 nan 0.000 0.447 126 E N -1.243 118.943 120.200 -0.022 0.000 2.085 126 E HA -0.223 4.127 4.350 0.000 0.000 0.194 126 E C 1.880 178.560 176.600 0.132 0.000 0.994 126 E CA 1.415 57.829 56.400 0.023 0.000 0.801 126 E CB -0.289 29.398 29.700 -0.022 0.000 0.743 126 E HN 0.865 nan 8.360 nan 0.000 0.453 127 H N -0.466 118.626 119.070 0.036 0.000 2.357 127 H HA -0.021 4.535 4.556 0.000 0.000 0.301 127 H C 2.362 177.713 175.328 0.038 0.000 1.082 127 H CA 0.777 56.852 56.048 0.044 0.000 1.342 127 H CB 0.160 29.946 29.762 0.040 0.000 1.389 127 H HN -0.038 nan 8.280 nan 0.000 0.511 128 R N 0.910 121.503 120.500 0.155 0.000 2.092 128 R HA -0.081 4.259 4.340 0.000 0.000 0.231 128 R C 2.474 178.814 176.300 0.067 0.000 1.119 128 R CA 0.947 57.100 56.100 0.088 0.000 0.970 128 R CB -0.151 30.177 30.300 0.046 0.000 0.864 128 R HN 0.254 nan 8.270 nan 0.000 0.440 129 A N 0.577 123.433 122.820 0.060 0.000 1.917 129 A HA -0.185 4.135 4.320 0.000 0.000 0.219 129 A C 2.191 179.804 177.584 0.048 0.000 1.182 129 A CA 2.146 54.207 52.037 0.040 0.000 0.633 129 A CB -0.757 18.271 19.000 0.046 0.000 0.819 129 A HN 0.345 nan 8.150 nan 0.000 0.448 130 V N -2.522 117.442 119.914 0.084 0.000 2.649 130 V HA -0.043 4.077 4.120 0.000 0.000 0.248 130 V C 2.212 178.352 176.094 0.076 0.000 1.054 130 V CA 1.361 63.711 62.300 0.085 0.000 1.073 130 V CB -0.817 31.069 31.823 0.105 0.000 0.699 130 V HN 0.475 nan 8.190 nan 0.000 0.463 131 I N 0.530 121.152 120.570 0.087 0.000 2.252 131 I HA -0.246 3.924 4.170 0.000 0.000 0.245 131 I C 2.857 179.084 176.117 0.183 0.000 1.102 131 I CA 2.241 63.607 61.300 0.109 0.000 1.385 131 I CB -0.347 37.717 38.000 0.106 0.000 1.064 131 I HN 0.431 nan 8.210 nan 0.000 0.414 132 Q N 1.306 121.196 119.800 0.150 0.000 2.002 132 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 132 Q C 2.377 178.376 176.000 -0.001 0.000 0.988 132 Q CA 1.868 57.758 55.803 0.145 0.000 0.843 132 Q CB -0.041 28.692 28.738 -0.008 0.000 0.908 132 Q HN 0.333 nan 8.270 nan 0.000 0.420 133 R N -0.037 120.380 120.500 -0.137 0.000 2.120 133 R HA -0.113 4.227 4.340 0.000 0.000 0.234 133 R C 2.659 178.844 176.300 -0.191 0.000 1.123 133 R CA 1.633 57.507 56.100 -0.378 0.000 0.975 133 R CB -0.057 30.077 30.300 -0.277 0.000 0.866 133 R HN 0.456 nan 8.270 nan 0.000 0.446 134 S N -0.901 114.797 115.700 -0.003 0.000 2.327 134 S HA -0.118 4.352 4.470 0.000 0.000 0.213 134 S C 1.948 176.560 174.600 0.020 0.000 1.032 134 S CA 0.506 58.741 58.200 0.057 0.000 0.960 134 S CB -0.708 62.544 63.200 0.086 0.000 0.900 134 S HN 0.396 nan 8.310 nan 0.000 0.469 135 Y N 1.079 121.304 120.300 -0.124 0.000 2.206 135 Y HA 0.107 4.657 4.550 -0.000 0.000 0.292 135 Y C 2.007 177.708 175.900 -0.331 0.000 1.123 135 Y CA 1.180 59.121 58.100 -0.264 0.000 1.142 135 Y CB -0.329 37.877 38.460 -0.425 0.000 1.006 135 Y HN 0.259 nan 8.280 nan 0.000 0.518 136 Y N -0.424 119.886 120.300 0.018 0.000 2.420 136 Y HA 0.079 4.629 4.550 0.000 0.000 0.292 136 Y C 2.150 177.948 175.900 -0.171 0.000 1.119 136 Y CA 0.987 59.039 58.100 -0.080 0.000 1.229 136 Y CB -0.043 38.423 38.460 0.010 0.000 1.026 136 Y HN -0.043 nan 8.280 nan 0.000 0.554 137 R N -0.841 119.583 120.500 -0.126 0.000 2.308 137 R HA 0.211 4.551 4.340 0.000 0.000 0.202 137 R C 1.253 177.519 176.300 -0.056 0.000 0.898 137 R CA 0.569 56.531 56.100 -0.230 0.000 1.046 137 R CB 0.348 30.168 30.300 -0.799 0.000 1.026 137 R HN 0.322 nan 8.270 nan 0.000 0.512 138 G N 1.164 109.928 108.800 -0.059 0.000 2.198 138 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 138 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 138 G C -0.467 174.574 174.900 0.236 0.000 1.025 138 G CA 0.012 45.132 45.100 0.034 0.000 0.769 138 G HN 0.157 nan 8.290 nan 0.000 0.507 139 W N 1.139 122.436 121.300 -0.005 0.000 2.237 139 W HA 0.635 5.295 4.660 -0.000 0.000 0.335 139 W C 1.201 177.723 176.519 0.006 0.000 1.230 139 W CA -0.787 56.562 57.345 0.005 0.000 1.253 139 W CB 0.688 30.160 29.460 0.020 0.000 1.129 139 W HN 0.549 nan 8.180 nan 0.000 0.590 140 S N -0.143 115.680 115.700 0.206 0.000 2.645 140 S HA 0.127 4.597 4.470 0.000 0.000 0.266 140 S C 1.052 175.729 174.600 0.128 0.000 1.258 140 S CA -0.027 58.244 58.200 0.118 0.000 0.990 140 S CB 1.265 64.495 63.200 0.050 0.000 0.967 140 S HN 0.472 nan 8.310 nan 0.000 0.556 141 T N 1.298 115.906 114.554 0.090 0.000 2.665 141 T HA -0.145 4.205 4.350 0.000 0.000 0.268 141 T C 2.025 176.767 174.700 0.071 0.000 1.035 141 T CA 2.018 64.168 62.100 0.082 0.000 1.151 141 T CB -1.050 67.852 68.868 0.057 0.000 0.862 141 T HN 0.826 nan 8.240 nan 0.000 0.438 142 A N 0.668 123.513 122.820 0.042 0.000 1.930 142 A HA -0.124 4.196 4.320 0.000 0.000 0.217 142 A C 2.212 179.799 177.584 0.005 0.000 1.175 142 A CA 1.650 53.699 52.037 0.019 0.000 0.627 142 A CB -0.561 18.439 19.000 -0.001 0.000 0.815 142 A HN 0.633 nan 8.150 nan 0.000 0.443 143 Q N -0.380 119.413 119.800 -0.012 0.000 2.084 143 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 143 Q C 2.005 178.021 176.000 0.027 0.000 0.978 143 Q CA 1.549 57.293 55.803 -0.098 0.000 0.844 143 Q CB -0.369 28.209 28.738 -0.268 0.000 0.898 143 Q HN 0.740 nan 8.270 nan 0.000 0.426 144 I N 0.816 121.509 120.570 0.206 0.000 2.208 144 I HA -0.287 3.882 4.170 0.000 0.000 0.245 144 I C 2.436 178.657 176.117 0.174 0.000 1.097 144 I CA 0.994 62.475 61.300 0.302 0.000 1.363 144 I CB -0.460 37.698 38.000 0.264 0.000 1.051 144 I HN 0.170 nan 8.210 nan 0.000 0.413 145 A N 0.326 123.210 122.820 0.107 0.000 1.933 145 A HA -0.184 4.136 4.320 0.000 0.000 0.218 145 A C 2.396 180.015 177.584 0.059 0.000 1.175 145 A CA 2.366 54.449 52.037 0.076 0.000 0.628 145 A CB -0.994 18.038 19.000 0.054 0.000 0.814 145 A HN 0.375 nan 8.150 nan 0.000 0.444 146 T N -0.465 114.111 114.554 0.036 0.000 2.737 146 T HA -0.125 4.225 4.350 0.000 0.000 0.265 146 T C 1.691 176.409 174.700 0.031 0.000 1.038 146 T CA 1.661 63.768 62.100 0.011 0.000 1.144 146 T CB -0.395 68.452 68.868 -0.035 0.000 0.866 146 T HN 0.656 nan 8.240 nan 0.000 0.434 147 D N 0.675 121.112 120.400 0.063 0.000 2.149 147 D HA -0.037 4.603 4.640 0.000 0.000 0.198 147 D C 1.629 178.007 176.300 0.130 0.000 0.990 147 D CA 0.878 54.956 54.000 0.130 0.000 0.839 147 D CB -0.119 40.886 40.800 0.341 0.000 0.948 147 D HN 0.319 nan 8.370 nan 0.000 0.460 148 L N -1.286 120.009 121.223 0.121 0.000 2.640 148 L HA 0.327 4.667 4.340 0.000 0.000 0.230 148 L C 1.391 178.302 176.870 0.068 0.000 1.123 148 L CA 0.199 55.097 54.840 0.097 0.000 0.900 148 L CB 0.142 42.262 42.059 0.102 0.000 1.146 148 L HN 0.175 nan 8.230 nan 0.000 0.484 149 G N 2.348 111.183 108.800 0.058 0.000 2.305 149 G HA2 -0.284 3.676 3.960 0.000 0.000 0.287 149 G HA3 -0.284 3.676 3.960 0.000 0.000 0.287 149 G C 0.203 175.128 174.900 0.042 0.000 1.036 149 G CA 0.847 45.973 45.100 0.042 0.000 0.887 149 G HN 0.506 nan 8.290 nan 0.000 0.505 150 I N -3.247 117.353 120.570 0.050 0.000 3.023 150 I HA 0.897 5.067 4.170 0.000 0.000 0.312 150 I C 0.652 176.796 176.117 0.045 0.000 1.056 150 I CA -1.205 60.123 61.300 0.047 0.000 1.033 150 I CB 1.804 39.838 38.000 0.058 0.000 1.233 150 I HN 0.351 nan 8.210 nan 0.000 0.462 151 A N 1.929 124.773 122.820 0.041 0.000 2.483 151 A HA 0.096 4.416 4.320 0.000 0.000 0.238 151 A C 1.136 178.746 177.584 0.043 0.000 1.070 151 A CA -0.042 52.017 52.037 0.036 0.000 0.770 151 A CB 0.180 19.199 19.000 0.032 0.000 1.008 151 A HN 0.972 nan 8.150 nan 0.000 0.497 152 E N 1.961 122.183 120.200 0.037 0.000 2.058 152 E HA -0.193 4.157 4.350 0.000 0.000 0.194 152 E C 2.061 178.686 176.600 0.041 0.000 0.997 152 E CA 1.444 57.869 56.400 0.040 0.000 0.801 152 E CB -0.243 29.475 29.700 0.030 0.000 0.746 152 E HN 0.933 nan 8.360 nan 0.000 0.450 153 G N -0.083 108.736 108.800 0.033 0.000 2.485 153 G HA2 -0.273 3.687 3.960 0.000 0.000 0.221 153 G HA3 -0.273 3.687 3.960 0.000 0.000 0.221 153 G C 1.524 176.451 174.900 0.045 0.000 1.115 153 G CA 1.450 46.568 45.100 0.030 0.000 0.751 153 G HN 0.259 nan 8.290 nan 0.000 0.567 154 T N 0.478 115.066 114.554 0.056 0.000 2.942 154 T HA -0.000 4.350 4.350 0.000 0.000 0.265 154 T C 2.527 177.283 174.700 0.093 0.000 1.062 154 T CA 0.741 62.887 62.100 0.077 0.000 1.139 154 T CB -0.027 68.885 68.868 0.072 0.000 0.883 154 T HN 0.081 nan 8.240 nan 0.000 0.468 155 V N 1.855 121.818 119.914 0.082 0.000 2.287 155 V HA -0.246 3.874 4.120 0.000 0.000 0.248 155 V C 2.488 178.633 176.094 0.085 0.000 1.053 155 V CA 1.702 64.057 62.300 0.091 0.000 1.027 155 V CB -0.501 31.374 31.823 0.087 0.000 0.646 155 V HN 0.473 nan 8.190 nan 0.000 0.447 156 K N 0.795 121.233 120.400 0.064 0.000 1.991 156 K HA -0.179 4.141 4.320 0.000 0.000 0.212 156 K C 2.440 179.071 176.600 0.052 0.000 1.049 156 K CA 1.971 58.286 56.287 0.046 0.000 0.932 156 K CB -0.509 32.002 32.500 0.019 0.000 0.717 156 K HN 0.634 nan 8.250 nan 0.000 0.441 157 S N 1.142 116.876 115.700 0.057 0.000 2.382 157 S HA -0.191 4.279 4.470 0.000 0.000 0.228 157 S C 2.103 176.833 174.600 0.218 0.000 1.027 157 S CA 1.089 59.335 58.200 0.077 0.000 0.991 157 S CB -0.313 62.971 63.200 0.141 0.000 0.823 157 S HN 0.231 nan 8.310 nan 0.000 0.469 158 R N 0.773 121.405 120.500 0.221 0.000 2.091 158 R HA 0.066 4.406 4.340 0.000 0.000 0.238 158 R C 2.373 178.762 176.300 0.148 0.000 1.136 158 R CA 1.439 57.691 56.100 0.255 0.000 0.959 158 R CB -0.467 29.959 30.300 0.210 0.000 0.856 158 R HN 0.459 nan 8.270 nan 0.000 0.437 159 L N -0.436 120.841 121.223 0.090 0.000 2.046 159 L HA -0.245 4.095 4.340 0.000 0.000 0.208 159 L C 2.734 179.583 176.870 -0.035 0.000 1.077 159 L CA 1.508 56.363 54.840 0.025 0.000 0.747 159 L CB -0.728 41.353 42.059 0.038 0.000 0.896 159 L HN 0.442 nan 8.230 nan 0.000 0.432 160 H N -0.440 118.549 119.070 -0.135 0.000 2.289 160 H HA -0.270 4.286 4.556 -0.000 0.000 0.294 160 H C 2.209 177.357 175.328 -0.300 0.000 1.095 160 H CA 2.595 58.487 56.048 -0.260 0.000 1.256 160 H CB -0.130 29.389 29.762 -0.404 0.000 1.359 160 H HN 0.285 nan 8.280 nan 0.000 0.487 161 Y N 0.301 120.526 120.300 -0.125 0.000 2.220 161 Y HA 0.009 4.559 4.550 0.000 0.000 0.291 161 Y C 3.054 178.646 175.900 -0.512 0.000 1.129 161 Y CA 0.915 58.866 58.100 -0.248 0.000 1.161 161 Y CB -0.795 37.646 38.460 -0.033 0.000 0.997 161 Y HN 0.324 nan 8.280 nan 0.000 0.522 162 A N -0.053 122.425 122.820 -0.570 0.000 1.873 162 A HA -0.205 4.115 4.320 0.000 0.000 0.218 162 A C 2.405 179.816 177.584 -0.288 0.000 1.193 162 A CA 2.444 54.076 52.037 -0.676 0.000 0.629 162 A CB -1.299 17.519 19.000 -0.303 0.000 0.826 162 A HN 0.249 nan 8.150 nan 0.000 0.447 163 V N 0.052 119.838 119.914 -0.214 0.000 2.427 163 V HA -0.234 3.886 4.120 0.000 0.000 0.248 163 V C 2.635 178.631 176.094 -0.162 0.000 1.051 163 V CA 2.110 64.314 62.300 -0.161 0.000 1.048 163 V CB -0.818 30.917 31.823 -0.146 0.000 0.666 163 V HN 0.527 nan 8.190 nan 0.000 0.456 164 R N 0.294 120.667 120.500 -0.212 0.000 2.092 164 R HA -0.036 4.304 4.340 0.000 0.000 0.231 164 R C 2.438 178.686 176.300 -0.087 0.000 1.119 164 R CA 1.310 57.311 56.100 -0.165 0.000 0.970 164 R CB -0.572 29.594 30.300 -0.223 0.000 0.864 164 R HN 0.515 nan 8.270 nan 0.000 0.440 165 A N 1.783 124.555 122.820 -0.079 0.000 1.902 165 A HA -0.135 4.185 4.320 0.000 0.000 0.217 165 A C 2.172 179.752 177.584 -0.007 0.000 1.181 165 A CA 0.947 52.983 52.037 -0.002 0.000 0.623 165 A CB -0.542 18.506 19.000 0.080 0.000 0.818 165 A HN 0.237 nan 8.150 nan 0.000 0.443 166 L N -0.919 120.282 121.223 -0.037 0.000 2.012 166 L HA -0.212 4.128 4.340 0.000 0.000 0.210 166 L C 2.816 179.667 176.870 -0.032 0.000 1.073 166 L CA 2.211 57.035 54.840 -0.027 0.000 0.748 166 L CB -0.394 41.637 42.059 -0.046 0.000 0.891 166 L HN 0.530 nan 8.230 nan 0.000 0.431 167 R N -0.555 119.915 120.500 -0.049 0.000 2.096 167 R HA -0.219 4.121 4.340 0.000 0.000 0.235 167 R C 2.245 178.528 176.300 -0.030 0.000 1.127 167 R CA 1.316 57.389 56.100 -0.046 0.000 0.968 167 R CB -0.219 30.044 30.300 -0.061 0.000 0.861 167 R HN 0.223 nan 8.270 nan 0.000 0.440 168 L N 0.468 121.677 121.223 -0.023 0.000 2.012 168 L HA -0.158 4.182 4.340 0.000 0.000 0.210 168 L C 2.099 178.966 176.870 -0.006 0.000 1.073 168 L CA 2.076 56.910 54.840 -0.011 0.000 0.748 168 L CB -0.952 41.106 42.059 -0.001 0.000 0.891 168 L HN 0.239 nan 8.230 nan 0.000 0.431 169 T N -0.567 113.986 114.554 -0.003 0.000 2.684 169 T HA -0.173 4.177 4.350 0.000 0.000 0.267 169 T C 1.846 176.543 174.700 -0.006 0.000 1.036 169 T CA 1.143 63.242 62.100 -0.000 0.000 1.148 169 T CB -0.286 68.584 68.868 0.004 0.000 0.863 169 T HN 0.062 nan 8.240 nan 0.000 0.436 170 L N 1.289 122.505 121.223 -0.012 0.000 2.127 170 L HA -0.058 4.282 4.340 0.000 0.000 0.211 170 L C 2.497 179.359 176.870 -0.013 0.000 1.089 170 L CA 1.557 56.388 54.840 -0.014 0.000 0.757 170 L CB -1.191 40.855 42.059 -0.022 0.000 0.899 170 L HN 0.371 nan 8.230 nan 0.000 0.434 171 Q N -1.061 118.731 119.800 -0.013 0.000 2.083 171 Q HA -0.219 4.121 4.340 0.000 0.000 0.198 171 Q C 2.102 178.098 176.000 -0.007 0.000 0.969 171 Q CA 1.424 57.221 55.803 -0.011 0.000 0.838 171 Q CB -0.095 28.636 28.738 -0.011 0.000 0.900 171 Q HN 0.530 nan 8.270 nan 0.000 0.436 172 E N 0.278 120.475 120.200 -0.005 0.000 2.153 172 E HA -0.188 4.162 4.350 0.000 0.000 0.194 172 E C 1.387 177.984 176.600 -0.004 0.000 0.988 172 E CA 0.584 56.982 56.400 -0.004 0.000 0.811 172 E CB 0.204 29.903 29.700 -0.002 0.000 0.746 172 E HN 0.167 nan 8.360 nan 0.000 0.466 173 L N -0.231 120.989 121.223 -0.005 0.000 2.478 173 L HA 0.145 4.485 4.340 0.000 0.000 0.223 173 L C 1.607 178.474 176.870 -0.005 0.000 1.140 173 L CA 1.582 56.419 54.840 -0.005 0.000 0.842 173 L CB -0.272 41.784 42.059 -0.005 0.000 0.953 173 L HN 0.403 nan 8.230 nan 0.000 0.452 174 G N -1.805 106.992 108.800 -0.006 0.000 2.132 174 G HA2 -0.250 3.710 3.960 0.000 0.000 0.234 174 G HA3 -0.250 3.710 3.960 0.000 0.000 0.234 174 G C 0.966 175.861 174.900 -0.007 0.000 0.989 174 G CA 0.375 45.471 45.100 -0.006 0.000 0.676 174 G HN 0.165 nan 8.290 nan 0.000 0.522 175 V N -0.488 119.421 119.914 -0.009 0.000 2.446 175 V HA 0.233 4.353 4.120 0.000 0.000 0.244 175 V C 1.602 177.689 176.094 -0.012 0.000 1.039 175 V CA 2.350 64.644 62.300 -0.010 0.000 1.045 175 V CB 0.489 32.306 31.823 -0.012 0.000 0.681 175 V HN 0.584 nan 8.190 nan 0.000 0.459 176 T N -0.501 114.045 114.554 -0.014 0.000 2.916 176 T HA 0.492 4.842 4.350 0.000 0.000 0.292 176 T C -0.140 174.552 174.700 -0.014 0.000 1.055 176 T CA -0.763 61.327 62.100 -0.016 0.000 1.009 176 T CB 1.726 70.581 68.868 -0.022 0.000 1.118 176 T HN 0.472 nan 8.240 nan 0.000 0.497 177 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 56.094 56.100 -0.010 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