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 2hod_1_D DATA FIRST_RESID 122 DATA SEQUENCE LKRKVIEKVQ HIQLLQKNVR AQLVDMKRLE VDIDIKIRSc RGScSRALAR DATA SEQUENCE EVDLKDYEDQ QKQLEQVIAK D 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 122 L HA 0.000 nan 4.340 nan 0.000 0.000 122 L C 0.000 176.874 176.870 0.006 0.000 0.000 122 L CA 0.000 54.843 54.840 0.005 0.000 0.000 122 L CB 0.000 42.062 42.059 0.004 0.000 0.000 123 K N 1.011 121.414 120.400 0.005 0.000 2.113 123 K HA -0.152 4.168 4.320 0.000 0.000 0.208 123 K C 1.846 178.450 176.600 0.006 0.000 1.047 123 K CA 2.241 58.532 56.287 0.006 0.000 0.928 123 K CB -0.009 32.494 32.500 0.004 0.000 0.716 123 K HN 0.380 nan 8.250 nan 0.000 0.446 124 R N 0.357 120.860 120.500 0.006 0.000 2.293 124 R HA -0.110 4.230 4.340 0.000 0.000 0.219 124 R C 1.588 177.893 176.300 0.008 0.000 1.091 124 R CA 1.142 57.246 56.100 0.006 0.000 1.004 124 R CB -0.289 30.014 30.300 0.004 0.000 0.865 124 R HN 0.115 nan 8.270 nan 0.000 0.469 125 K N 1.423 121.829 120.400 0.010 0.000 2.102 125 K HA -0.015 4.305 4.320 0.000 0.000 0.208 125 K C 2.184 178.795 176.600 0.018 0.000 1.027 125 K CA 1.357 57.653 56.287 0.014 0.000 0.958 125 K CB -0.595 31.913 32.500 0.014 0.000 0.819 125 K HN -0.025 nan 8.250 nan 0.000 0.453 126 V N 1.131 121.055 119.914 0.016 0.000 2.277 126 V HA -0.354 3.766 4.120 0.000 0.000 0.255 126 V C 2.141 178.248 176.094 0.022 0.000 1.074 126 V CA 2.378 64.689 62.300 0.018 0.000 1.058 126 V CB -1.140 30.691 31.823 0.013 0.000 0.656 126 V HN 0.487 nan 8.190 nan 0.000 0.449 127 I N 0.604 121.184 120.570 0.017 0.000 2.121 127 I HA -0.410 3.760 4.170 0.000 0.000 0.243 127 I C 2.693 178.823 176.117 0.022 0.000 1.047 127 I CA 2.801 64.110 61.300 0.015 0.000 1.308 127 I CB -0.302 37.703 38.000 0.009 0.000 1.015 127 I HN 0.524 nan 8.210 nan 0.000 0.410 128 E N 0.744 120.959 120.200 0.025 0.000 2.023 128 E HA -0.274 4.076 4.350 0.000 0.000 0.196 128 E C 2.191 178.837 176.600 0.076 0.000 1.003 128 E CA 1.924 58.345 56.400 0.035 0.000 0.809 128 E CB -0.147 29.575 29.700 0.037 0.000 0.755 128 E HN 0.563 nan 8.360 nan 0.000 0.449 129 K N 0.485 120.929 120.400 0.074 0.000 2.152 129 K HA -0.129 4.191 4.320 0.000 0.000 0.206 129 K C 2.214 178.852 176.600 0.064 0.000 1.048 129 K CA 1.082 57.416 56.287 0.078 0.000 0.933 129 K CB -0.152 32.373 32.500 0.042 0.000 0.721 129 K HN 0.016 nan 8.250 nan 0.000 0.447 130 V N 2.590 122.531 119.914 0.045 0.000 2.255 130 V HA -0.331 3.789 4.120 0.000 0.000 0.247 130 V C 2.700 178.821 176.094 0.045 0.000 1.051 130 V CA 2.310 64.631 62.300 0.034 0.000 1.018 130 V CB -0.753 31.084 31.823 0.023 0.000 0.641 130 V HN 0.495 nan 8.190 nan 0.000 0.445 131 Q N -0.189 119.640 119.800 0.048 0.000 2.062 131 Q HA -0.242 4.098 4.340 0.000 0.000 0.196 131 Q C 2.179 178.234 176.000 0.091 0.000 0.967 131 Q CA 2.081 57.912 55.803 0.046 0.000 0.832 131 Q CB -0.801 27.947 28.738 0.016 0.000 0.899 131 Q HN 0.769 nan 8.270 nan 0.000 0.442 132 H N -0.057 119.015 119.070 0.002 0.000 2.518 132 H HA -0.079 4.477 4.556 0.000 0.000 0.294 132 H C 1.696 177.026 175.328 0.002 0.000 1.083 132 H CA 1.141 57.190 56.048 0.002 0.000 1.264 132 H CB 0.202 29.965 29.762 0.002 0.000 1.370 132 H HN 0.322 nan 8.280 nan 0.000 0.560 133 I N 0.140 120.791 120.570 0.135 0.000 2.385 133 I HA -0.227 3.943 4.170 0.000 0.000 0.244 133 I C 2.591 178.742 176.117 0.055 0.000 1.089 133 I CA 0.933 62.270 61.300 0.062 0.000 1.410 133 I CB -0.191 37.831 38.000 0.035 0.000 1.117 133 I HN 0.437 nan 8.210 nan 0.000 0.429 134 Q N 1.093 120.923 119.800 0.050 0.000 2.308 134 Q HA -0.248 4.092 4.340 0.000 0.000 0.209 134 Q C 2.173 178.198 176.000 0.041 0.000 0.985 134 Q CA 1.481 57.306 55.803 0.036 0.000 0.881 134 Q CB -0.420 28.335 28.738 0.027 0.000 0.917 134 Q HN 0.486 nan 8.270 nan 0.000 0.443 135 L N 0.229 121.490 121.223 0.063 0.000 2.044 135 L HA -0.084 4.256 4.340 0.000 0.000 0.205 135 L C 2.128 179.036 176.870 0.063 0.000 1.075 135 L CA 1.338 56.221 54.840 0.071 0.000 0.747 135 L CB -0.769 41.365 42.059 0.126 0.000 0.903 135 L HN 0.456 nan 8.230 nan 0.000 0.435 136 L N 0.992 122.253 121.223 0.063 0.000 1.971 136 L HA -0.281 4.059 4.340 0.000 0.000 0.215 136 L C 2.760 179.647 176.870 0.029 0.000 1.072 136 L CA 2.001 56.863 54.840 0.037 0.000 0.758 136 L CB -0.858 41.211 42.059 0.016 0.000 0.889 136 L HN 0.375 nan 8.230 nan 0.000 0.433 137 Q N -0.741 119.075 119.800 0.026 0.000 2.182 137 Q HA -0.352 3.988 4.340 0.000 0.000 0.213 137 Q C 2.340 178.353 176.000 0.022 0.000 1.000 137 Q CA 2.475 58.291 55.803 0.022 0.000 0.889 137 Q CB -0.253 28.497 28.738 0.020 0.000 0.932 137 Q HN 0.411 nan 8.270 nan 0.000 0.415 138 K N 0.350 120.765 120.400 0.025 0.000 2.026 138 K HA -0.105 4.215 4.320 0.000 0.000 0.208 138 K C 1.723 178.336 176.600 0.022 0.000 1.048 138 K CA 1.380 57.680 56.287 0.022 0.000 0.929 138 K CB 0.068 32.581 32.500 0.021 0.000 0.713 138 K HN 0.204 nan 8.250 nan 0.000 0.439 139 N N 0.096 118.812 118.700 0.025 0.000 2.142 139 N HA -0.154 4.586 4.740 0.000 0.000 0.186 139 N C 1.790 177.314 175.510 0.024 0.000 1.023 139 N CA 1.222 54.286 53.050 0.024 0.000 0.852 139 N CB -0.484 38.019 38.487 0.027 0.000 0.998 139 N HN 0.068 nan 8.380 nan 0.000 0.424 140 V N 1.830 121.758 119.914 0.024 0.000 2.407 140 V HA -0.191 3.929 4.120 0.000 0.000 0.248 140 V C 2.566 178.678 176.094 0.031 0.000 1.055 140 V CA 1.649 63.965 62.300 0.026 0.000 1.049 140 V CB -0.292 31.544 31.823 0.022 0.000 0.662 140 V HN 0.190 nan 8.190 nan 0.000 0.455 141 R N -0.205 120.312 120.500 0.028 0.000 2.081 141 R HA -0.085 4.255 4.340 0.000 0.000 0.235 141 R C 2.261 178.578 176.300 0.028 0.000 1.131 141 R CA 1.765 57.882 56.100 0.029 0.000 0.960 141 R CB -0.628 29.686 30.300 0.023 0.000 0.856 141 R HN 0.614 nan 8.270 nan 0.000 0.436 142 A N 0.649 123.482 122.820 0.023 0.000 1.834 142 A HA -0.272 4.048 4.320 0.000 0.000 0.216 142 A C 2.058 179.655 177.584 0.022 0.000 1.203 142 A CA 1.666 53.713 52.037 0.018 0.000 0.621 142 A CB -1.033 17.977 19.000 0.015 0.000 0.841 142 A HN 0.555 nan 8.150 nan 0.000 0.446 143 Q N -0.839 118.977 119.800 0.026 0.000 2.325 143 Q HA -0.193 4.147 4.340 0.000 0.000 0.211 143 Q C 1.931 177.962 176.000 0.052 0.000 0.988 143 Q CA 1.481 57.304 55.803 0.033 0.000 0.887 143 Q CB -0.252 28.507 28.738 0.034 0.000 0.915 143 Q HN 0.706 nan 8.270 nan 0.000 0.440 144 L N -0.891 120.369 121.223 0.063 0.000 2.072 144 L HA -0.133 4.207 4.340 0.000 0.000 0.205 144 L C 2.115 179.031 176.870 0.076 0.000 1.079 144 L CA 0.589 55.495 54.840 0.110 0.000 0.752 144 L CB 0.003 42.124 42.059 0.104 0.000 0.906 144 L HN 0.104 nan 8.230 nan 0.000 0.436 145 V N -0.334 119.597 119.914 0.029 0.000 2.379 145 V HA -0.281 3.839 4.120 0.000 0.000 0.245 145 V C 2.237 178.305 176.094 -0.043 0.000 1.044 145 V CA 1.998 64.289 62.300 -0.015 0.000 1.036 145 V CB -0.503 31.316 31.823 -0.006 0.000 0.664 145 V HN 0.563 nan 8.190 nan 0.000 0.453 146 D N -0.547 119.842 120.400 -0.017 0.000 2.221 146 D HA -0.193 4.447 4.640 0.000 0.000 0.204 146 D C 2.106 178.383 176.300 -0.039 0.000 0.982 146 D CA 1.219 55.206 54.000 -0.022 0.000 0.857 146 D CB 0.115 40.914 40.800 -0.001 0.000 0.934 146 D HN 0.238 nan 8.370 nan 0.000 0.475 147 M N 0.589 120.171 119.600 -0.030 0.000 2.098 147 M HA -0.061 4.419 4.480 0.000 0.000 0.262 147 M C 2.252 178.385 176.300 -0.277 0.000 1.072 147 M CA 0.995 56.271 55.300 -0.039 0.000 1.133 147 M CB -0.929 31.772 32.600 0.167 0.000 1.344 147 M HN -0.069 nan 8.290 nan 0.000 0.414 148 K N -0.107 119.973 120.400 -0.534 0.000 2.001 148 K HA -0.214 4.106 4.320 0.000 0.000 0.223 148 K C 2.111 178.501 176.600 -0.351 0.000 1.055 148 K CA 1.926 57.767 56.287 -0.742 0.000 0.965 148 K CB -0.190 32.008 32.500 -0.504 0.000 0.730 148 K HN 0.218 nan 8.250 nan 0.000 0.449 149 R N 0.307 120.683 120.500 -0.207 0.000 2.115 149 R HA -0.228 4.112 4.340 0.000 0.000 0.239 149 R C 2.414 178.653 176.300 -0.102 0.000 1.133 149 R CA 1.908 57.934 56.100 -0.123 0.000 0.935 149 R CB -0.775 29.477 30.300 -0.080 0.000 0.853 149 R HN 0.186 nan 8.270 nan 0.000 0.433 150 L N 1.548 122.718 121.223 -0.088 0.000 1.971 150 L HA -0.256 4.084 4.340 0.000 0.000 0.215 150 L C 2.245 179.082 176.870 -0.054 0.000 1.072 150 L CA 2.284 57.093 54.840 -0.053 0.000 0.758 150 L CB -0.779 41.262 42.059 -0.030 0.000 0.889 150 L HN 0.152 nan 8.230 nan 0.000 0.433 151 E N -0.952 119.200 120.200 -0.079 0.000 2.108 151 E HA -0.282 4.068 4.350 0.000 0.000 0.203 151 E C 2.199 178.771 176.600 -0.046 0.000 1.022 151 E CA 2.539 58.908 56.400 -0.053 0.000 0.823 151 E CB -0.640 28.998 29.700 -0.104 0.000 0.744 151 E HN 0.450 nan 8.360 nan 0.000 0.456 152 V N 0.065 119.933 119.914 -0.076 0.000 2.488 152 V HA -0.145 3.975 4.120 0.000 0.000 0.246 152 V C 1.895 177.969 176.094 -0.033 0.000 1.046 152 V CA 2.541 64.811 62.300 -0.049 0.000 1.053 152 V CB -0.515 31.271 31.823 -0.061 0.000 0.679 152 V HN 0.466 nan 8.190 nan 0.000 0.458 153 D N -0.215 120.163 120.400 -0.037 0.000 2.144 153 D HA -0.188 4.452 4.640 0.000 0.000 0.199 153 D C 1.890 178.181 176.300 -0.016 0.000 0.984 153 D CA 2.140 56.125 54.000 -0.025 0.000 0.834 153 D CB -0.266 40.519 40.800 -0.026 0.000 0.955 153 D HN 0.586 nan 8.370 nan 0.000 0.465 154 I N -0.147 120.415 120.570 -0.014 0.000 2.406 154 I HA -0.110 4.060 4.170 0.000 0.000 0.249 154 I C 1.965 178.081 176.117 -0.002 0.000 1.122 154 I CA 0.791 62.088 61.300 -0.005 0.000 1.431 154 I CB -0.278 37.723 38.000 0.001 0.000 1.087 154 I HN 0.070 nan 8.210 nan 0.000 0.424 155 D N 1.637 122.035 120.400 -0.003 0.000 2.088 155 D HA -0.206 4.434 4.640 0.000 0.000 0.191 155 D C 2.202 178.502 176.300 -0.001 0.000 0.992 155 D CA 1.686 55.687 54.000 0.001 0.000 0.831 155 D CB -0.076 40.725 40.800 0.001 0.000 0.973 155 D HN 0.199 nan 8.370 nan 0.000 0.447 156 I N 0.036 120.603 120.570 -0.005 0.000 2.113 156 I HA -0.340 3.830 4.170 0.000 0.000 0.242 156 I C 2.379 178.494 176.117 -0.004 0.000 1.064 156 I CA 1.224 62.521 61.300 -0.005 0.000 1.320 156 I CB -0.325 37.670 38.000 -0.009 0.000 1.028 156 I HN 0.071 nan 8.210 nan 0.000 0.406 157 K N 0.795 121.192 120.400 -0.004 0.000 2.020 157 K HA -0.148 4.172 4.320 0.000 0.000 0.212 157 K C 1.936 178.535 176.600 -0.001 0.000 1.050 157 K CA 1.637 57.922 56.287 -0.003 0.000 0.929 157 K CB -0.774 31.724 32.500 -0.003 0.000 0.714 157 K HN 0.372 nan 8.250 nan 0.000 0.443 158 I N 0.437 121.007 120.570 0.000 0.000 2.091 158 I HA -0.318 3.852 4.170 0.000 0.000 0.239 158 I C 2.631 178.749 176.117 0.002 0.000 1.061 158 I CA 1.383 62.684 61.300 0.002 0.000 1.317 158 I CB -0.317 37.685 38.000 0.004 0.000 1.031 158 I HN 0.202 nan 8.210 nan 0.000 0.401 159 R N 0.919 121.420 120.500 0.001 0.000 2.249 159 R HA -0.165 4.175 4.340 0.000 0.000 0.230 159 R C 2.172 178.472 176.300 0.000 0.000 1.121 159 R CA 1.637 57.737 56.100 0.001 0.000 0.997 159 R CB -0.130 30.171 30.300 0.001 0.000 0.867 159 R HN 0.515 nan 8.270 nan 0.000 0.465 160 S N -1.989 113.711 115.700 -0.000 0.000 2.593 160 S HA -0.034 4.436 4.470 0.000 0.000 0.217 160 S C 1.693 176.293 174.600 -0.000 0.000 0.966 160 S CA 0.038 58.238 58.200 -0.001 0.000 0.914 160 S CB 0.025 63.224 63.200 -0.001 0.000 0.776 160 S HN 0.370 nan 8.310 nan 0.000 0.523 161 c N 1.104 119.704 118.600 0.000 0.000 2.673 161 c HA 0.399 4.969 4.570 0.000 0.000 0.264 161 c C 2.641 176.732 174.090 0.001 0.000 1.304 161 c CA -0.172 56.157 56.329 0.001 0.000 1.727 161 c CB -1.348 41.163 42.510 0.001 0.000 1.932 161 c HN 0.752 nan 8.230 nan 0.000 0.563 162 R N 1.101 121.601 120.500 0.001 0.000 2.122 162 R HA -0.126 4.214 4.340 0.000 0.000 0.236 162 R C 1.580 177.881 176.300 0.001 0.000 1.129 162 R CA 2.073 58.174 56.100 0.001 0.000 0.925 162 R CB -0.694 29.606 30.300 0.001 0.000 0.850 162 R HN 0.503 nan 8.270 nan 0.000 0.431 163 G N -1.367 107.433 108.800 0.001 0.000 3.401 163 G HA2 0.235 4.195 3.960 0.000 0.000 0.251 163 G HA3 0.235 4.195 3.960 0.000 0.000 0.251 163 G C -0.071 174.829 174.900 0.000 0.000 0.960 163 G CA 0.363 45.464 45.100 0.000 0.000 1.900 163 G HN 0.388 nan 8.290 nan 0.000 0.645 164 S N -1.119 114.581 115.700 0.000 0.000 6.667 164 S HA -0.089 4.381 4.470 0.000 0.000 0.084 164 S C 2.066 176.667 174.600 0.001 0.000 1.309 164 S CA 0.873 59.074 58.200 0.000 0.000 1.259 164 S CB -0.565 62.635 63.200 0.000 0.000 1.772 164 S HN 0.311 nan 8.310 nan 0.000 0.565 165 c N 1.500 120.100 118.600 0.001 0.000 4.786 165 c HA 0.117 4.687 4.570 0.000 0.000 0.281 165 c C 2.705 176.796 174.090 0.001 0.000 1.145 165 c CA 2.144 58.473 56.329 0.001 0.000 1.848 165 c CB -0.961 41.550 42.510 0.001 0.000 1.688 165 c HN 0.867 nan 8.230 nan 0.000 0.347 166 S N -2.393 113.308 115.700 0.001 0.000 6.561 166 S HA 0.177 4.647 4.470 0.000 0.000 0.088 166 S C -0.958 173.643 174.600 0.001 0.000 1.257 166 S CA -0.376 57.825 58.200 0.001 0.000 1.327 166 S CB -0.282 62.919 63.200 0.001 0.000 1.856 166 S HN 0.580 nan 8.310 nan 0.000 0.562 167 R N 2.103 122.604 120.500 0.002 0.000 2.265 167 R HA 0.825 5.165 4.340 0.000 0.000 0.328 167 R C -0.182 176.119 176.300 0.002 0.000 0.969 167 R CA 0.381 56.482 56.100 0.002 0.000 0.832 167 R CB 1.377 31.678 30.300 0.002 0.000 1.139 167 R HN 0.507 nan 8.270 nan 0.000 0.457 168 A N 3.413 126.234 122.820 0.002 0.000 2.332 168 A HA 0.346 4.666 4.320 0.000 0.000 0.258 168 A C -0.377 177.209 177.584 0.003 0.000 1.087 168 A CA -0.581 51.457 52.037 0.003 0.000 0.802 168 A CB 0.462 19.464 19.000 0.002 0.000 1.042 168 A HN 0.715 nan 8.150 nan 0.000 0.489 169 L N 1.489 122.714 121.223 0.004 0.000 2.276 169 L HA 0.539 4.879 4.340 0.000 0.000 0.286 169 L C 0.518 177.391 176.870 0.005 0.000 1.061 169 L CA -0.487 54.356 54.840 0.005 0.000 0.807 169 L CB 1.164 43.226 42.059 0.005 0.000 1.177 169 L HN 0.785 nan 8.230 nan 0.000 0.429 170 A N 6.759 129.583 122.820 0.005 0.000 2.309 170 A HA 0.606 4.926 4.320 0.000 0.000 0.290 170 A C -0.246 177.343 177.584 0.007 0.000 1.206 170 A CA -0.391 51.649 52.037 0.006 0.000 0.850 170 A CB 0.279 19.282 19.000 0.005 0.000 1.118 170 A HN 0.836 nan 8.150 nan 0.000 0.523 171 R N 1.413 121.919 120.500 0.009 0.000 2.930 171 R HA 0.734 5.074 4.340 0.000 0.000 0.257 171 R C -1.108 175.200 176.300 0.013 0.000 1.107 171 R CA -0.891 55.216 56.100 0.012 0.000 0.999 171 R CB 1.654 31.962 30.300 0.013 0.000 1.209 171 R HN 0.711 nan 8.270 nan 0.000 0.486 172 E N 0.577 120.787 120.200 0.017 0.000 2.390 172 E HA 0.402 4.752 4.350 0.000 0.000 0.277 172 E C -1.508 175.110 176.600 0.029 0.000 0.939 172 E CA -0.732 55.679 56.400 0.020 0.000 0.769 172 E CB 2.880 32.590 29.700 0.016 0.000 1.251 172 E HN 0.189 nan 8.360 nan 0.000 0.450 173 V N 1.886 121.822 119.914 0.036 0.000 2.462 173 V HA 0.112 4.232 4.120 0.000 0.000 0.288 173 V C -0.759 175.378 176.094 0.071 0.000 1.020 173 V CA -0.891 61.443 62.300 0.058 0.000 0.857 173 V CB 1.728 33.586 31.823 0.057 0.000 1.013 173 V HN 0.517 nan 8.190 nan 0.000 0.431 174 D N 3.570 124.015 120.400 0.076 0.000 2.367 174 D HA 0.128 4.768 4.640 0.000 0.000 0.255 174 D C 0.606 176.996 176.300 0.149 0.000 1.300 174 D CA 0.004 54.047 54.000 0.071 0.000 0.959 174 D CB 1.292 42.109 40.800 0.027 0.000 1.064 174 D HN 0.387 nan 8.370 nan 0.000 0.509 175 L N 4.061 125.371 121.223 0.145 0.000 2.446 175 L HA 0.135 4.475 4.340 0.000 0.000 0.219 175 L C 1.955 178.945 176.870 0.199 0.000 1.116 175 L CA 0.986 55.951 54.840 0.208 0.000 0.844 175 L CB -0.106 42.008 42.059 0.091 0.000 0.970 175 L HN 0.221 nan 8.230 nan 0.000 0.457 176 K N -0.425 120.042 120.400 0.111 0.000 2.288 176 K HA -0.138 4.182 4.320 0.000 0.000 0.201 176 K C 0.875 177.510 176.600 0.058 0.000 1.048 176 K CA 0.889 57.220 56.287 0.074 0.000 0.956 176 K CB -0.054 32.470 32.500 0.040 0.000 0.746 176 K HN 0.169 nan 8.250 nan 0.000 0.461 177 D N -0.827 119.591 120.400 0.030 0.000 2.676 177 D HA 0.011 4.651 4.640 0.000 0.000 0.239 177 D C -0.226 175.944 176.300 -0.216 0.000 1.213 177 D CA 0.215 54.164 54.000 -0.085 0.000 0.835 177 D CB 0.082 40.800 40.800 -0.136 0.000 1.009 177 D HN 0.224 nan 8.370 nan 0.000 0.479 178 Y N -1.253 119.047 120.300 0.000 0.000 2.619 178 Y HA 0.198 4.748 4.550 0.000 0.000 0.273 178 Y C 1.891 177.791 175.900 0.001 0.000 1.175 178 Y CA -0.229 57.872 58.100 0.001 0.000 1.157 178 Y CB 0.259 38.719 38.460 0.001 0.000 1.329 178 Y HN -0.054 nan 8.280 nan 0.000 0.503 179 E N 0.877 121.175 120.200 0.163 0.000 2.028 179 E HA -0.165 4.185 4.350 0.000 0.000 0.191 179 E C 1.407 178.041 176.600 0.056 0.000 0.988 179 E CA 1.870 58.324 56.400 0.089 0.000 0.799 179 E CB -0.069 29.671 29.700 0.065 0.000 0.755 179 E HN 0.255 nan 8.360 nan 0.000 0.447 180 D N 0.271 120.693 120.400 0.036 0.000 2.177 180 D HA -0.241 4.399 4.640 0.000 0.000 0.189 180 D C 1.995 178.299 176.300 0.008 0.000 1.002 180 D CA 1.657 55.663 54.000 0.011 0.000 0.845 180 D CB -0.315 40.478 40.800 -0.011 0.000 0.960 180 D HN 0.289 nan 8.370 nan 0.000 0.447 181 Q N -0.306 119.493 119.800 -0.002 0.000 2.170 181 Q HA -0.170 4.170 4.340 0.000 0.000 0.203 181 Q C 2.313 178.327 176.000 0.025 0.000 0.976 181 Q CA 1.008 56.810 55.803 -0.002 0.000 0.858 181 Q CB -0.142 28.577 28.738 -0.031 0.000 0.907 181 Q HN 0.486 nan 8.270 nan 0.000 0.433 182 Q N 0.488 120.318 119.800 0.050 0.000 2.119 182 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 182 Q C 1.953 177.972 176.000 0.031 0.000 0.972 182 Q CA 0.881 56.714 55.803 0.049 0.000 0.847 182 Q CB 0.110 28.887 28.738 0.064 0.000 0.903 182 Q HN 0.251 nan 8.270 nan 0.000 0.433 183 K N 0.781 121.197 120.400 0.027 0.000 1.978 183 K HA -0.238 4.082 4.320 0.000 0.000 0.214 183 K C 2.127 178.736 176.600 0.014 0.000 1.049 183 K CA 1.404 57.702 56.287 0.019 0.000 0.939 183 K CB -0.277 32.233 32.500 0.016 0.000 0.721 183 K HN 0.202 nan 8.250 nan 0.000 0.441 184 Q N 0.834 120.640 119.800 0.010 0.000 2.142 184 Q HA -0.231 4.109 4.340 0.000 0.000 0.213 184 Q C 2.115 178.120 176.000 0.007 0.000 1.004 184 Q CA 1.661 57.467 55.803 0.005 0.000 0.883 184 Q CB -0.150 28.588 28.738 -0.000 0.000 0.939 184 Q HN 0.341 nan 8.270 nan 0.000 0.413 185 L N 0.229 121.458 121.223 0.011 0.000 2.156 185 L HA -0.149 4.191 4.340 0.000 0.000 0.208 185 L C 1.975 178.852 176.870 0.012 0.000 1.095 185 L CA 0.953 55.800 54.840 0.012 0.000 0.770 185 L CB -0.198 41.871 42.059 0.016 0.000 0.914 185 L HN 0.253 nan 8.230 nan 0.000 0.439 186 E N 0.138 120.346 120.200 0.013 0.000 2.160 186 E HA -0.250 4.100 4.350 0.000 0.000 0.195 186 E C 1.983 178.589 176.600 0.009 0.000 0.991 186 E CA 0.991 57.398 56.400 0.012 0.000 0.810 186 E CB -0.118 29.590 29.700 0.013 0.000 0.742 186 E HN 0.641 nan 8.360 nan 0.000 0.466 187 Q N 0.025 119.830 119.800 0.008 0.000 1.921 187 Q HA -0.146 4.194 4.340 0.000 0.000 0.208 187 Q C 2.441 178.445 176.000 0.006 0.000 0.994 187 Q CA 2.219 58.026 55.803 0.006 0.000 0.857 187 Q CB -0.515 28.226 28.738 0.005 0.000 0.925 187 Q HN 0.361 nan 8.270 nan 0.000 0.421 188 V N -1.036 118.881 119.914 0.006 0.000 2.469 188 V HA -0.234 3.886 4.120 0.000 0.000 0.251 188 V C 1.984 178.082 176.094 0.008 0.000 1.064 188 V CA 1.691 63.995 62.300 0.007 0.000 1.066 188 V CB -0.809 31.017 31.823 0.006 0.000 0.667 188 V HN 0.341 nan 8.190 nan 0.000 0.461 189 I N 1.164 121.739 120.570 0.009 0.000 2.454 189 I HA -0.073 4.097 4.170 0.000 0.000 0.254 189 I C 2.406 178.529 176.117 0.009 0.000 1.156 189 I CA 1.397 62.703 61.300 0.011 0.000 1.433 189 I CB -0.469 37.538 38.000 0.012 0.000 1.082 189 I HN 0.438 nan 8.210 nan 0.000 0.432 190 A N 0.410 123.235 122.820 0.008 0.000 2.412 190 A HA 0.095 4.415 4.320 0.000 0.000 0.253 190 A C 0.748 178.335 177.584 0.006 0.000 1.334 190 A CA 0.324 52.365 52.037 0.007 0.000 0.929 190 A CB -0.317 18.687 19.000 0.006 0.000 0.983 190 A HN 0.182 nan 8.150 nan 0.000 0.508 191 K N -0.334 120.070 120.400 0.007 0.000 2.082 191 K HA 0.657 4.977 4.320 0.000 0.000 0.246 191 K C -0.886 175.718 176.600 0.007 0.000 1.061 191 K CA -0.504 55.787 56.287 0.006 0.000 0.952 191 K CB 1.162 33.666 32.500 0.006 0.000 1.513 191 K HN 0.098 nan 8.250 nan 0.000 0.631 192 D N 0.000 120.404 120.400 0.007 0.000 0.000 192 D HA 0.000 4.640 4.640 0.000 0.000 0.000 192 D CA 0.000 54.005 54.000 0.008 0.000 0.000 192 D CB 0.000 40.804 40.800 0.007 0.000 0.000 192 D HN 0.000 nan 8.370 nan 0.000 0.000