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_G 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 0.000 177.301 177.300 0.001 0.000 0.000 104 P CA 0.000 63.101 63.100 0.001 0.000 0.000 104 P CB 0.000 31.701 31.700 0.002 0.000 0.000 105 D N -0.321 120.079 120.400 0.001 0.000 2.324 105 D HA 0.035 4.675 4.640 -0.000 0.000 0.235 105 D C 0.558 176.859 176.300 0.002 0.000 1.095 105 D CA 0.390 54.391 54.000 0.001 0.000 0.871 105 D CB 0.141 40.941 40.800 0.001 0.000 0.906 105 D HN 0.429 nan 8.370 nan 0.000 0.522 106 E N 0.023 120.224 120.200 0.002 0.000 2.463 106 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 106 E C 1.566 178.168 176.600 0.002 0.000 1.083 106 E CA -0.131 56.271 56.400 0.003 0.000 0.872 106 E CB 0.636 30.338 29.700 0.003 0.000 0.966 106 E HN 0.048 nan 8.360 nan 0.000 0.491 107 V N 0.506 120.421 119.914 0.002 0.000 2.685 107 V HA -0.106 4.014 4.120 -0.000 0.000 0.244 107 V C 1.592 177.686 176.094 0.001 0.000 1.054 107 V CA 0.996 63.296 62.300 0.001 0.000 1.076 107 V CB 0.024 31.847 31.823 0.001 0.000 0.725 107 V HN 0.225 nan 8.190 nan 0.000 0.467 108 N N 1.387 120.088 118.700 0.001 0.000 2.094 108 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 108 N C 1.749 177.260 175.510 0.001 0.000 1.023 108 N CA 1.914 54.965 53.050 0.001 0.000 0.857 108 N CB -0.442 38.045 38.487 0.001 0.000 1.013 108 N HN 0.606 nan 8.380 nan 0.000 0.426 109 A N 0.221 123.042 122.820 0.003 0.000 2.016 109 A HA 0.210 4.530 4.320 -0.000 0.000 0.217 109 A C 2.294 179.881 177.584 0.005 0.000 1.162 109 A CA 1.424 53.464 52.037 0.004 0.000 0.662 109 A CB -0.485 18.519 19.000 0.006 0.000 0.812 109 A HN 0.305 nan 8.150 nan 0.000 0.450 110 A N -0.142 122.680 122.820 0.003 0.000 1.898 110 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 110 A C 2.062 179.647 177.584 0.001 0.000 1.181 110 A CA 1.282 53.321 52.037 0.003 0.000 0.620 110 A CB -0.481 18.520 19.000 0.002 0.000 0.819 110 A HN 0.374 nan 8.150 nan 0.000 0.442 111 L N 0.076 121.300 121.223 0.001 0.000 1.944 111 L HA -0.248 4.092 4.340 -0.000 0.000 0.218 111 L C 2.188 179.057 176.870 -0.000 0.000 1.075 111 L CA 2.706 57.546 54.840 -0.000 0.000 0.767 111 L CB -1.584 40.475 42.059 -0.001 0.000 0.890 111 L HN 0.382 nan 8.230 nan 0.000 0.434 112 D N -0.890 119.511 120.400 0.001 0.000 2.133 112 D HA -0.239 4.401 4.640 -0.000 0.000 0.195 112 D C 2.301 178.603 176.300 0.002 0.000 0.997 112 D CA 1.336 55.336 54.000 0.001 0.000 0.840 112 D CB -0.038 40.763 40.800 0.001 0.000 0.947 112 D HN 0.145 nan 8.370 nan 0.000 0.452 113 R N -0.192 120.311 120.500 0.005 0.000 2.096 113 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 113 R C 2.229 178.530 176.300 0.003 0.000 1.127 113 R CA 0.777 56.882 56.100 0.008 0.000 0.968 113 R CB -0.332 29.974 30.300 0.010 0.000 0.861 113 R HN 0.183 nan 8.270 nan 0.000 0.440 114 L N 0.364 121.587 121.223 -0.000 0.000 1.976 114 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 114 L C 2.286 179.153 176.870 -0.004 0.000 1.071 114 L CA 1.458 56.296 54.840 -0.003 0.000 0.746 114 L CB -0.342 41.715 42.059 -0.003 0.000 0.890 114 L HN 0.257 nan 8.230 nan 0.000 0.432 115 L N -0.627 120.594 121.223 -0.003 0.000 2.051 115 L HA -0.312 4.028 4.340 -0.000 0.000 0.214 115 L C 2.430 179.298 176.870 -0.003 0.000 1.076 115 L CA 1.585 56.423 54.840 -0.003 0.000 0.758 115 L CB -0.617 41.440 42.059 -0.004 0.000 0.890 115 L HN 0.302 nan 8.230 nan 0.000 0.433 116 I N -0.324 120.245 120.570 -0.002 0.000 2.252 116 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 116 I C 2.835 178.953 176.117 0.001 0.000 1.102 116 I CA 1.079 62.379 61.300 0.000 0.000 1.385 116 I CB -0.534 37.470 38.000 0.006 0.000 1.064 116 I HN 0.198 nan 8.210 nan 0.000 0.414 117 A N 0.547 123.365 122.820 -0.004 0.000 1.908 117 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 117 A C 2.016 179.593 177.584 -0.013 0.000 1.181 117 A CA 2.329 54.358 52.037 -0.015 0.000 0.627 117 A CB -0.700 18.288 19.000 -0.021 0.000 0.818 117 A HN 0.433 nan 8.150 nan 0.000 0.445 118 D N -0.137 120.257 120.400 -0.009 0.000 2.104 118 D HA -0.071 4.569 4.640 -0.000 0.000 0.194 118 D C 2.087 178.385 176.300 -0.003 0.000 0.994 118 D CA 1.711 55.707 54.000 -0.007 0.000 0.830 118 D CB -0.285 40.512 40.800 -0.005 0.000 0.959 118 D HN 0.334 nan 8.370 nan 0.000 0.452 119 A N 0.256 123.076 122.820 -0.001 0.000 1.883 119 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 119 A C 2.525 180.115 177.584 0.010 0.000 1.186 119 A CA 1.263 53.302 52.037 0.003 0.000 0.624 119 A CB -0.943 18.057 19.000 -0.001 0.000 0.822 119 A HN 0.387 nan 8.150 nan 0.000 0.444 120 L N -0.979 120.248 121.223 0.007 0.000 2.131 120 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 120 L C 3.009 179.884 176.870 0.008 0.000 1.092 120 L CA 0.858 55.706 54.840 0.013 0.000 0.759 120 L CB -0.400 41.661 42.059 0.004 0.000 0.903 120 L HN 0.470 nan 8.230 nan 0.000 0.435 121 A N -0.660 122.159 122.820 -0.002 0.000 1.969 121 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 121 A C 2.136 179.721 177.584 0.002 0.000 1.169 121 A CA 1.149 53.183 52.037 -0.005 0.000 0.635 121 A CB -0.264 18.730 19.000 -0.010 0.000 0.810 121 A HN 0.486 nan 8.150 nan 0.000 0.445 122 Q N -0.834 118.971 119.800 0.008 0.000 2.378 122 Q HA 0.094 4.434 4.340 -0.000 0.000 0.205 122 Q C -0.329 175.685 176.000 0.023 0.000 0.954 122 Q CA -0.294 55.516 55.803 0.012 0.000 0.901 122 Q CB -0.178 28.567 28.738 0.012 0.000 0.981 122 Q HN 0.415 nan 8.270 nan 0.000 0.483 123 L N 1.941 123.188 121.223 0.040 0.000 2.529 123 L HA -0.073 4.267 4.340 -0.000 0.000 0.287 123 L C 0.820 177.708 176.870 0.030 0.000 1.241 123 L CA 0.557 55.441 54.840 0.073 0.000 0.857 123 L CB 0.271 42.389 42.059 0.099 0.000 1.113 123 L HN 0.147 nan 8.230 nan 0.000 0.504 124 S N 1.985 117.678 115.700 -0.012 0.000 2.580 124 S HA 0.260 4.730 4.470 -0.000 0.000 0.266 124 S C 1.294 175.874 174.600 -0.035 0.000 1.354 124 S CA -0.146 58.001 58.200 -0.087 0.000 1.008 124 S CB 0.546 63.586 63.200 -0.266 0.000 0.898 124 S HN 0.748 nan 8.310 nan 0.000 0.555 125 A N 1.073 123.871 122.820 -0.036 0.000 1.883 125 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 125 A C 2.160 179.754 177.584 0.017 0.000 1.186 125 A CA 1.672 53.706 52.037 -0.006 0.000 0.624 125 A CB -1.141 17.853 19.000 -0.010 0.000 0.822 125 A HN 0.960 nan 8.150 nan 0.000 0.444 126 E N -1.143 119.053 120.200 -0.006 0.000 2.160 126 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 126 E C 1.839 178.534 176.600 0.159 0.000 0.991 126 E CA 1.353 57.781 56.400 0.046 0.000 0.810 126 E CB -0.292 29.415 29.700 0.011 0.000 0.742 126 E HN 0.857 nan 8.360 nan 0.000 0.466 127 H N -0.281 118.813 119.070 0.040 0.000 2.333 127 H HA 0.007 4.563 4.556 0.000 0.000 0.302 127 H C 2.372 177.725 175.328 0.043 0.000 1.075 127 H CA 0.622 56.700 56.048 0.050 0.000 1.348 127 H CB 0.152 29.942 29.762 0.047 0.000 1.393 127 H HN -0.045 nan 8.280 nan 0.000 0.509 128 R N 0.908 121.504 120.500 0.160 0.000 2.105 128 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 128 R C 2.431 178.777 176.300 0.076 0.000 1.135 128 R CA 1.074 57.230 56.100 0.094 0.000 0.967 128 R CB -0.174 30.158 30.300 0.052 0.000 0.861 128 R HN 0.274 nan 8.270 nan 0.000 0.442 129 A N 0.257 123.120 122.820 0.073 0.000 1.940 129 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 129 A C 2.149 179.768 177.584 0.058 0.000 1.176 129 A CA 1.812 53.880 52.037 0.052 0.000 0.631 129 A CB -0.510 18.524 19.000 0.057 0.000 0.814 129 A HN 0.346 nan 8.150 nan 0.000 0.446 130 V N -2.853 117.115 119.914 0.090 0.000 2.878 130 V HA -0.023 4.097 4.120 -0.000 0.000 0.250 130 V C 2.060 178.201 176.094 0.077 0.000 1.075 130 V CA 0.749 63.102 62.300 0.089 0.000 1.096 130 V CB -0.768 31.119 31.823 0.106 0.000 0.724 130 V HN 0.343 nan 8.190 nan 0.000 0.467 131 I N 0.766 121.386 120.570 0.085 0.000 2.110 131 I HA -0.224 3.946 4.170 -0.000 0.000 0.236 131 I C 2.746 178.962 176.117 0.165 0.000 1.068 131 I CA 2.214 63.576 61.300 0.103 0.000 1.333 131 I CB -1.446 36.620 38.000 0.109 0.000 1.054 131 I HN 0.452 nan 8.210 nan 0.000 0.402 132 Q N 0.899 120.807 119.800 0.179 0.000 2.007 132 Q HA -0.329 4.011 4.340 -0.000 0.000 0.214 132 Q C 2.412 178.409 176.000 -0.005 0.000 1.031 132 Q CA 2.881 58.775 55.803 0.153 0.000 0.886 132 Q CB -0.118 28.623 28.738 0.005 0.000 0.992 132 Q HN 0.277 nan 8.270 nan 0.000 0.415 133 R N -0.192 120.237 120.500 -0.118 0.000 2.113 133 R HA -0.185 4.155 4.340 -0.000 0.000 0.244 133 R C 2.608 178.802 176.300 -0.176 0.000 1.142 133 R CA 2.206 58.122 56.100 -0.306 0.000 0.953 133 R CB -0.324 29.926 30.300 -0.083 0.000 0.860 133 R HN 0.545 nan 8.270 nan 0.000 0.438 134 S N -1.595 114.106 115.700 0.002 0.000 2.387 134 S HA -0.060 4.410 4.470 -0.000 0.000 0.221 134 S C 1.967 176.581 174.600 0.025 0.000 1.041 134 S CA 0.485 58.720 58.200 0.059 0.000 0.959 134 S CB -0.533 62.719 63.200 0.086 0.000 0.843 134 S HN 0.400 nan 8.310 nan 0.000 0.488 135 Y N 0.899 121.127 120.300 -0.120 0.000 2.230 135 Y HA 0.202 4.752 4.550 -0.000 0.000 0.294 135 Y C 1.937 177.649 175.900 -0.313 0.000 1.120 135 Y CA 0.959 58.903 58.100 -0.261 0.000 1.129 135 Y CB -0.324 37.878 38.460 -0.429 0.000 1.040 135 Y HN 0.209 nan 8.280 nan 0.000 0.519 136 Y N 0.187 120.478 120.300 -0.015 0.000 2.457 136 Y HA 0.032 4.582 4.550 -0.000 0.000 0.292 136 Y C 1.944 177.730 175.900 -0.190 0.000 1.125 136 Y CA 1.046 59.084 58.100 -0.104 0.000 1.254 136 Y CB 0.049 38.504 38.460 -0.009 0.000 1.012 136 Y HN 0.030 nan 8.280 nan 0.000 0.555 137 R N -1.125 119.288 120.500 -0.145 0.000 2.335 137 R HA 0.274 4.614 4.340 -0.000 0.000 0.210 137 R C 1.336 177.565 176.300 -0.120 0.000 0.892 137 R CA 0.684 56.629 56.100 -0.259 0.000 1.048 137 R CB 0.406 30.251 30.300 -0.758 0.000 1.067 137 R HN 0.320 nan 8.270 nan 0.000 0.524 138 G N 1.537 110.281 108.800 -0.093 0.000 2.153 138 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.252 138 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.252 138 G C -0.317 174.712 174.900 0.215 0.000 0.994 138 G CA 0.075 45.185 45.100 0.017 0.000 0.698 138 G HN 0.163 nan 8.290 nan 0.000 0.521 139 W N 1.321 122.619 121.300 -0.004 0.000 2.150 139 W HA 0.617 5.277 4.660 -0.000 0.000 0.341 139 W C 1.218 177.741 176.519 0.007 0.000 1.276 139 W CA -0.663 56.685 57.345 0.006 0.000 1.238 139 W CB 0.470 29.942 29.460 0.020 0.000 1.128 139 W HN 0.542 nan 8.180 nan 0.000 0.581 140 S N -0.189 115.641 115.700 0.217 0.000 2.686 140 S HA 0.210 4.680 4.470 -0.000 0.000 0.270 140 S C 0.994 175.668 174.600 0.124 0.000 1.194 140 S CA -0.017 58.255 58.200 0.121 0.000 0.990 140 S CB 1.179 64.412 63.200 0.054 0.000 1.029 140 S HN 0.423 nan 8.310 nan 0.000 0.560 141 T N 1.159 115.763 114.554 0.083 0.000 2.684 141 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 141 T C 2.116 176.852 174.700 0.060 0.000 1.036 141 T CA 1.858 64.003 62.100 0.074 0.000 1.148 141 T CB -1.079 67.820 68.868 0.051 0.000 0.863 141 T HN 0.793 nan 8.240 nan 0.000 0.436 142 A N 1.143 123.983 122.820 0.033 0.000 1.877 142 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 142 A C 2.227 179.807 177.584 -0.007 0.000 1.186 142 A CA 1.784 53.827 52.037 0.010 0.000 0.620 142 A CB -0.662 18.333 19.000 -0.008 0.000 0.822 142 A HN 0.625 nan 8.150 nan 0.000 0.443 143 Q N -0.570 119.214 119.800 -0.027 0.000 2.084 143 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 143 Q C 2.028 178.018 176.000 -0.016 0.000 0.978 143 Q CA 1.509 57.243 55.803 -0.115 0.000 0.844 143 Q CB -0.353 28.235 28.738 -0.249 0.000 0.898 143 Q HN 0.743 nan 8.270 nan 0.000 0.426 144 I N 0.840 121.503 120.570 0.154 0.000 2.252 144 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 144 I C 2.467 178.674 176.117 0.149 0.000 1.102 144 I CA 0.872 62.327 61.300 0.259 0.000 1.385 144 I CB -0.438 37.716 38.000 0.256 0.000 1.064 144 I HN 0.161 nan 8.210 nan 0.000 0.414 145 A N 0.216 123.090 122.820 0.091 0.000 1.865 145 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 145 A C 2.429 180.040 177.584 0.045 0.000 1.191 145 A CA 2.652 54.727 52.037 0.063 0.000 0.623 145 A CB -1.237 17.789 19.000 0.043 0.000 0.826 145 A HN 0.343 nan 8.150 nan 0.000 0.444 146 T N -0.589 113.974 114.554 0.014 0.000 2.720 146 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 146 T C 1.722 176.421 174.700 -0.002 0.000 1.037 146 T CA 1.942 64.035 62.100 -0.010 0.000 1.144 146 T CB -0.445 68.388 68.868 -0.059 0.000 0.864 146 T HN 0.660 nan 8.240 nan 0.000 0.444 147 D N 0.391 120.797 120.400 0.011 0.000 2.117 147 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 147 D C 1.829 178.195 176.300 0.110 0.000 0.987 147 D CA 0.992 55.035 54.000 0.072 0.000 0.829 147 D CB -0.196 40.743 40.800 0.231 0.000 0.961 147 D HN 0.348 nan 8.370 nan 0.000 0.460 148 L N -1.032 120.260 121.223 0.116 0.000 2.529 148 L HA 0.271 4.611 4.340 -0.000 0.000 0.223 148 L C 1.207 178.118 176.870 0.068 0.000 1.113 148 L CA 0.296 55.197 54.840 0.101 0.000 0.861 148 L CB -0.066 42.059 42.059 0.110 0.000 1.012 148 L HN 0.239 nan 8.230 nan 0.000 0.461 149 G N 2.342 111.175 108.800 0.055 0.000 2.351 149 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.297 149 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.297 149 G C -0.074 174.851 174.900 0.040 0.000 1.054 149 G CA 0.731 45.854 45.100 0.039 0.000 1.123 149 G HN 0.488 nan 8.290 nan 0.000 0.512 150 I N -3.282 117.316 120.570 0.046 0.000 3.239 150 I HA 0.933 5.103 4.170 -0.000 0.000 0.314 150 I C 0.468 176.609 176.117 0.041 0.000 1.126 150 I CA -1.426 59.901 61.300 0.045 0.000 0.973 150 I CB 1.743 39.776 38.000 0.056 0.000 1.252 150 I HN 0.498 nan 8.210 nan 0.000 0.463 151 A N 1.248 124.091 122.820 0.038 0.000 2.386 151 A HA 0.196 4.516 4.320 -0.000 0.000 0.248 151 A C 1.057 178.665 177.584 0.039 0.000 1.082 151 A CA 0.020 52.077 52.037 0.033 0.000 0.789 151 A CB 0.434 19.451 19.000 0.028 0.000 1.025 151 A HN 0.982 nan 8.150 nan 0.000 0.490 152 E N 1.830 122.049 120.200 0.032 0.000 2.058 152 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 152 E C 1.983 178.605 176.600 0.037 0.000 0.997 152 E CA 1.606 58.027 56.400 0.035 0.000 0.801 152 E CB -0.378 29.337 29.700 0.024 0.000 0.746 152 E HN 0.904 nan 8.360 nan 0.000 0.450 153 G N -0.280 108.538 108.800 0.030 0.000 2.505 153 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 153 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 153 G C 1.621 176.546 174.900 0.042 0.000 1.145 153 G CA 1.543 46.660 45.100 0.028 0.000 0.761 153 G HN 0.308 nan 8.290 nan 0.000 0.571 154 T N 0.637 115.223 114.554 0.052 0.000 2.867 154 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 154 T C 2.524 177.276 174.700 0.087 0.000 1.057 154 T CA 1.041 63.185 62.100 0.073 0.000 1.136 154 T CB -0.177 68.733 68.868 0.069 0.000 0.874 154 T HN 0.088 nan 8.240 nan 0.000 0.466 155 V N 1.628 121.588 119.914 0.076 0.000 2.343 155 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 155 V C 2.435 178.577 176.094 0.079 0.000 1.051 155 V CA 1.581 63.933 62.300 0.086 0.000 1.036 155 V CB -0.480 31.393 31.823 0.083 0.000 0.654 155 V HN 0.504 nan 8.190 nan 0.000 0.451 156 K N 0.319 120.754 120.400 0.058 0.000 2.025 156 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 156 K C 2.396 179.020 176.600 0.039 0.000 1.049 156 K CA 1.729 58.040 56.287 0.040 0.000 0.933 156 K CB -0.407 32.102 32.500 0.016 0.000 0.714 156 K HN 0.479 nan 8.250 nan 0.000 0.438 157 S N 1.496 117.226 115.700 0.050 0.000 2.359 157 S HA -0.235 4.235 4.470 -0.000 0.000 0.222 157 S C 2.008 176.728 174.600 0.198 0.000 1.038 157 S CA 1.526 59.775 58.200 0.082 0.000 1.051 157 S CB -0.407 62.912 63.200 0.200 0.000 0.944 157 S HN 0.312 nan 8.310 nan 0.000 0.433 158 R N 0.868 121.503 120.500 0.225 0.000 2.105 158 R HA -0.015 4.325 4.340 -0.000 0.000 0.239 158 R C 2.272 178.645 176.300 0.121 0.000 1.135 158 R CA 1.060 57.313 56.100 0.255 0.000 0.967 158 R CB -0.382 30.047 30.300 0.215 0.000 0.861 158 R HN 0.384 nan 8.270 nan 0.000 0.442 159 L N -0.333 120.936 121.223 0.076 0.000 2.027 159 L HA -0.232 4.108 4.340 -0.000 0.000 0.206 159 L C 2.766 179.609 176.870 -0.045 0.000 1.074 159 L CA 1.552 56.400 54.840 0.013 0.000 0.745 159 L CB -0.735 41.343 42.059 0.031 0.000 0.898 159 L HN 0.437 nan 8.230 nan 0.000 0.433 160 H N -0.314 118.661 119.070 -0.158 0.000 2.289 160 H HA -0.272 4.284 4.556 -0.000 0.000 0.296 160 H C 2.254 177.382 175.328 -0.334 0.000 1.091 160 H CA 2.605 58.485 56.048 -0.280 0.000 1.274 160 H CB -0.270 29.248 29.762 -0.407 0.000 1.364 160 H HN 0.276 nan 8.280 nan 0.000 0.490 161 Y N 0.491 120.774 120.300 -0.028 0.000 2.200 161 Y HA -0.081 4.469 4.550 0.000 0.000 0.290 161 Y C 3.110 178.721 175.900 -0.480 0.000 1.137 161 Y CA 1.088 59.082 58.100 -0.176 0.000 1.163 161 Y CB -0.864 37.597 38.460 0.001 0.000 0.988 161 Y HN 0.343 nan 8.280 nan 0.000 0.518 162 A N -0.328 122.173 122.820 -0.532 0.000 1.908 162 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 162 A C 2.428 179.856 177.584 -0.259 0.000 1.181 162 A CA 2.189 53.852 52.037 -0.623 0.000 0.627 162 A CB -1.202 17.607 19.000 -0.318 0.000 0.818 162 A HN 0.260 nan 8.150 nan 0.000 0.445 163 V N -0.186 119.604 119.914 -0.207 0.000 2.379 163 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 163 V C 2.642 178.638 176.094 -0.163 0.000 1.044 163 V CA 1.792 63.996 62.300 -0.160 0.000 1.036 163 V CB -0.723 31.010 31.823 -0.150 0.000 0.664 163 V HN 0.479 nan 8.190 nan 0.000 0.453 164 R N 0.135 120.502 120.500 -0.223 0.000 2.091 164 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 164 R C 2.377 178.626 176.300 -0.084 0.000 1.136 164 R CA 1.565 57.556 56.100 -0.182 0.000 0.959 164 R CB -0.630 29.509 30.300 -0.268 0.000 0.856 164 R HN 0.537 nan 8.270 nan 0.000 0.437 165 A N 1.324 124.109 122.820 -0.058 0.000 1.898 165 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 165 A C 2.187 179.776 177.584 0.007 0.000 1.181 165 A CA 0.798 52.846 52.037 0.018 0.000 0.620 165 A CB -0.513 18.555 19.000 0.113 0.000 0.819 165 A HN 0.247 nan 8.150 nan 0.000 0.442 166 L N -0.802 120.408 121.223 -0.021 0.000 2.046 166 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 166 L C 2.783 179.636 176.870 -0.029 0.000 1.077 166 L CA 1.978 56.807 54.840 -0.018 0.000 0.747 166 L CB -0.400 41.636 42.059 -0.039 0.000 0.896 166 L HN 0.509 nan 8.230 nan 0.000 0.432 167 R N -0.489 119.982 120.500 -0.048 0.000 2.083 167 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 167 R C 2.280 178.562 176.300 -0.029 0.000 1.137 167 R CA 1.396 57.468 56.100 -0.047 0.000 0.951 167 R CB -0.193 30.070 30.300 -0.063 0.000 0.851 167 R HN 0.232 nan 8.270 nan 0.000 0.434 168 L N 0.507 121.717 121.223 -0.021 0.000 1.990 168 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 168 L C 2.370 179.237 176.870 -0.004 0.000 1.072 168 L CA 2.126 56.961 54.840 -0.008 0.000 0.755 168 L CB -1.177 40.884 42.059 0.004 0.000 0.889 168 L HN 0.273 nan 8.230 nan 0.000 0.432 169 T N -0.743 113.811 114.554 0.000 0.000 2.674 169 T HA -0.173 4.177 4.350 -0.000 0.000 0.265 169 T C 1.908 176.605 174.700 -0.005 0.000 1.039 169 T CA 0.988 63.089 62.100 0.001 0.000 1.150 169 T CB -0.343 68.528 68.868 0.006 0.000 0.864 169 T HN 0.032 nan 8.240 nan 0.000 0.427 170 L N 1.387 122.604 121.223 -0.011 0.000 2.013 170 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 170 L C 2.631 179.493 176.870 -0.013 0.000 1.073 170 L CA 1.657 56.488 54.840 -0.014 0.000 0.753 170 L CB -1.387 40.658 42.059 -0.024 0.000 0.890 170 L HN 0.370 nan 8.230 nan 0.000 0.432 171 Q N -1.027 118.765 119.800 -0.014 0.000 2.050 171 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 171 Q C 2.202 178.197 176.000 -0.008 0.000 0.980 171 Q CA 1.817 57.613 55.803 -0.012 0.000 0.840 171 Q CB -0.156 28.574 28.738 -0.012 0.000 0.898 171 Q HN 0.545 nan 8.270 nan 0.000 0.424 172 E N 0.180 120.377 120.200 -0.005 0.000 2.110 172 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 172 E C 1.510 178.108 176.600 -0.003 0.000 0.988 172 E CA 0.601 57.000 56.400 -0.003 0.000 0.804 172 E CB 0.147 29.847 29.700 -0.001 0.000 0.745 172 E HN 0.157 nan 8.360 nan 0.000 0.458 173 L N -0.114 121.106 121.223 -0.004 0.000 2.551 173 L HA 0.062 4.402 4.340 -0.000 0.000 0.228 173 L C 1.637 178.504 176.870 -0.005 0.000 1.153 173 L CA 1.697 56.535 54.840 -0.004 0.000 0.851 173 L CB -0.486 41.571 42.059 -0.004 0.000 0.959 173 L HN 0.428 nan 8.230 nan 0.000 0.451 174 G N -2.021 106.776 108.800 -0.006 0.000 2.157 174 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 174 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 174 G C 1.065 175.960 174.900 -0.007 0.000 0.979 174 G CA 0.430 45.527 45.100 -0.006 0.000 0.650 174 G HN 0.190 nan 8.290 nan 0.000 0.529 175 V N -0.259 119.650 119.914 -0.009 0.000 2.488 175 V HA 0.194 4.314 4.120 -0.000 0.000 0.246 175 V C 1.608 177.694 176.094 -0.012 0.000 1.046 175 V CA 2.449 64.743 62.300 -0.010 0.000 1.053 175 V CB 0.427 32.243 31.823 -0.011 0.000 0.679 175 V HN 0.670 nan 8.190 nan 0.000 0.458 176 T N -0.912 113.633 114.554 -0.015 0.000 2.907 176 T HA 0.473 4.823 4.350 -0.000 0.000 0.292 176 T C -0.073 174.618 174.700 -0.015 0.000 1.043 176 T CA -0.756 61.334 62.100 -0.017 0.000 1.003 176 T CB 1.748 70.602 68.868 -0.024 0.000 1.084 176 T HN 0.418 nan 8.240 nan 0.000 0.483 177 R N 0.000 120.492 120.500 -0.014 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 30.294 30.300 -0.010 0.000 0.000 177 R HN 0.000 nan 8.270 nan 0.000 0.000