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 2zc2_1_A DATA FIRST_RESID 125 DATA SEQUENCE NALVEDFERE LGRXLSPFEL EDLQKTVSDD KTDPDLVRSA LREAVFNGKT DATA SEQUENCE NWNYIQAILR NWRHEGISTL RQVEE 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 125 N HA 0.000 nan 4.740 nan 0.000 0.000 125 N C 0.000 175.540 175.510 0.050 0.000 0.000 125 N CA 0.000 53.070 53.050 0.034 0.000 0.000 125 N CB 0.000 38.504 38.487 0.028 0.000 0.000 126 A N 3.133 125.984 122.820 0.051 0.000 1.902 126 A HA -0.132 4.192 4.320 0.008 0.000 0.217 126 A C 1.949 179.590 177.584 0.095 0.000 1.181 126 A CA 1.445 53.519 52.037 0.062 0.000 0.623 126 A CB -0.360 18.670 19.000 0.050 0.000 0.818 126 A HN 0.604 nan 8.150 nan 0.000 0.443 127 L N 0.046 121.334 121.223 0.109 0.000 1.970 127 L HA -0.164 4.180 4.340 0.008 0.000 0.212 127 L C 2.462 179.492 176.870 0.266 0.000 1.071 127 L CA 2.218 57.168 54.840 0.184 0.000 0.751 127 L CB -0.684 41.465 42.059 0.150 0.000 0.889 127 L HN 0.176 nan 8.230 nan 0.000 0.432 128 V N 0.194 120.200 119.914 0.153 0.000 2.282 128 V HA -0.377 3.747 4.120 0.008 0.000 0.249 128 V C 2.632 178.841 176.094 0.193 0.000 1.057 128 V CA 2.234 64.618 62.300 0.141 0.000 1.032 128 V CB -0.873 30.984 31.823 0.057 0.000 0.645 128 V HN 0.715 nan 8.190 nan 0.000 0.447 129 E N -0.125 120.157 120.200 0.137 0.000 2.110 129 E HA -0.283 4.072 4.350 0.008 0.000 0.193 129 E C 1.807 178.481 176.600 0.124 0.000 0.988 129 E CA 1.650 58.117 56.400 0.111 0.000 0.804 129 E CB -0.177 29.567 29.700 0.075 0.000 0.745 129 E HN 0.619 nan 8.360 nan 0.000 0.458 130 D N 0.138 120.622 120.400 0.141 0.000 2.092 130 D HA -0.173 4.471 4.640 0.008 0.000 0.193 130 D C 1.759 178.109 176.300 0.083 0.000 0.994 130 D CA 1.095 55.149 54.000 0.089 0.000 0.828 130 D CB -0.601 40.240 40.800 0.069 0.000 0.963 130 D HN 0.227 nan 8.370 nan 0.000 0.450 131 F N 1.474 121.462 119.950 0.063 0.000 2.091 131 F HA -0.153 4.377 4.527 0.005 0.000 0.299 131 F C 2.505 178.359 175.800 0.090 0.000 1.103 131 F CA 1.346 59.402 58.000 0.094 0.000 1.228 131 F CB -0.254 38.836 39.000 0.150 0.000 0.984 131 F HN 0.007 nan 8.300 nan 0.000 0.477 132 E N -0.638 119.715 120.200 0.255 0.000 2.152 132 E HA -0.194 4.160 4.350 0.008 0.000 0.192 132 E C 2.311 178.972 176.600 0.102 0.000 0.983 132 E CA 0.641 57.136 56.400 0.159 0.000 0.818 132 E CB -0.189 29.583 29.700 0.121 0.000 0.758 132 E HN 0.317 nan 8.360 nan 0.000 0.467 133 R N 1.034 121.583 120.500 0.082 0.000 2.066 133 R HA -0.143 4.201 4.340 0.008 0.000 0.232 133 R C 1.826 178.146 176.300 0.033 0.000 1.131 133 R CA 1.218 57.347 56.100 0.048 0.000 0.955 133 R CB 0.137 30.459 30.300 0.037 0.000 0.851 133 R HN 0.026 nan 8.270 nan 0.000 0.432 134 E N 0.817 121.025 120.200 0.014 0.000 2.107 134 E HA -0.127 4.228 4.350 0.008 0.000 0.191 134 E C 2.060 178.668 176.600 0.014 0.000 0.982 134 E CA 0.827 57.221 56.400 -0.012 0.000 0.809 134 E CB -0.102 29.550 29.700 -0.080 0.000 0.756 134 E HN 0.418 nan 8.360 nan 0.000 0.459 135 L N -0.085 121.171 121.223 0.054 0.000 2.395 135 L HA 0.049 4.394 4.340 0.008 0.000 0.218 135 L C 1.210 178.120 176.870 0.067 0.000 1.130 135 L CA 0.512 55.404 54.840 0.087 0.000 0.826 135 L CB -0.452 41.709 42.059 0.170 0.000 0.941 135 L HN 0.211 nan 8.230 nan 0.000 0.451 136 G N 1.796 110.629 108.800 0.055 0.000 2.305 136 G HA2 -0.302 3.663 3.960 0.008 0.000 0.287 136 G HA3 -0.302 3.663 3.960 0.008 0.000 0.287 136 G C 0.248 175.176 174.900 0.046 0.000 1.036 136 G CA 0.869 45.995 45.100 0.044 0.000 0.887 136 G HN 0.617 nan 8.290 nan 0.000 0.505 140 S N 0.981 116.604 115.700 -0.129 0.000 2.584 140 S HA 0.335 4.809 4.470 0.008 0.000 0.270 140 S C -1.898 172.624 174.600 -0.129 0.000 1.346 140 S CA -0.670 57.468 58.200 -0.102 0.000 1.018 140 S CB 1.150 64.300 63.200 -0.083 0.000 0.899 140 S HN 0.502 nan 8.310 nan 0.000 0.542 141 P HA -0.103 nan 4.420 nan 0.000 0.216 141 P C 0.955 178.094 177.300 -0.269 0.000 1.154 141 P CA 1.396 64.350 63.100 -0.244 0.000 0.865 141 P CB -0.131 31.349 31.700 -0.367 0.000 0.789 142 F N -0.085 119.777 119.950 -0.148 0.000 2.134 142 F HA -0.132 4.399 4.527 0.008 0.000 0.299 142 F C 2.288 177.951 175.800 -0.228 0.000 1.097 142 F CA 1.420 59.326 58.000 -0.157 0.000 1.264 142 F CB -1.056 37.852 39.000 -0.154 0.000 1.001 142 F HN 0.002 nan 8.300 nan 0.000 0.479 143 E N 0.206 120.268 120.200 -0.230 0.000 2.072 143 E HA -0.166 4.189 4.350 0.008 0.000 0.191 143 E C 2.299 178.771 176.600 -0.213 0.000 0.985 143 E CA 1.000 57.056 56.400 -0.574 0.000 0.801 143 E CB -0.389 28.682 29.700 -1.048 0.000 0.750 143 E HN 0.353 nan 8.360 nan 0.000 0.452 144 L N 1.422 122.551 121.223 -0.157 0.000 2.012 144 L HA -0.250 4.095 4.340 0.008 0.000 0.210 144 L C 2.829 179.670 176.870 -0.048 0.000 1.073 144 L CA 1.541 56.329 54.840 -0.088 0.000 0.748 144 L CB -0.468 41.538 42.059 -0.090 0.000 0.891 144 L HN 0.237 nan 8.230 nan 0.000 0.431 145 E N 0.009 120.177 120.200 -0.053 0.000 2.106 145 E HA -0.255 4.099 4.350 0.008 0.000 0.192 145 E C 1.491 178.115 176.600 0.041 0.000 0.984 145 E CA 1.551 57.940 56.400 -0.018 0.000 0.806 145 E CB -0.083 29.592 29.700 -0.042 0.000 0.750 145 E HN 0.427 nan 8.360 nan 0.000 0.458 146 D N 0.659 121.112 120.400 0.088 0.000 2.104 146 D HA -0.140 4.505 4.640 0.008 0.000 0.194 146 D C 2.038 178.428 176.300 0.150 0.000 0.994 146 D CA 0.679 54.782 54.000 0.171 0.000 0.830 146 D CB -0.230 40.779 40.800 0.348 0.000 0.959 146 D HN 0.174 nan 8.370 nan 0.000 0.452 147 L N 0.929 122.236 121.223 0.141 0.000 2.012 147 L HA -0.183 4.162 4.340 0.008 0.000 0.210 147 L C 2.389 179.267 176.870 0.014 0.000 1.073 147 L CA 1.623 56.486 54.840 0.038 0.000 0.748 147 L CB -0.712 41.319 42.059 -0.047 0.000 0.891 147 L HN 0.063 nan 8.230 nan 0.000 0.431 148 Q N -0.975 118.832 119.800 0.012 0.000 2.061 148 Q HA -0.280 4.064 4.340 0.008 0.000 0.204 148 Q C 2.240 178.250 176.000 0.017 0.000 0.984 148 Q CA 2.068 57.876 55.803 0.007 0.000 0.846 148 Q CB -0.122 28.615 28.738 -0.001 0.000 0.902 148 Q HN 0.401 nan 8.270 nan 0.000 0.421 149 K N -0.243 120.174 120.400 0.029 0.000 2.009 149 K HA -0.169 4.156 4.320 0.008 0.000 0.210 149 K C 2.384 179.003 176.600 0.032 0.000 1.049 149 K CA 1.889 58.196 56.287 0.033 0.000 0.929 149 K CB -0.429 32.100 32.500 0.047 0.000 0.714 149 K HN 0.401 nan 8.250 nan 0.000 0.440 150 T N -1.110 113.466 114.554 0.035 0.000 2.720 150 T HA -0.133 4.222 4.350 0.008 0.000 0.268 150 T C 1.993 176.707 174.700 0.024 0.000 1.037 150 T CA 1.526 63.642 62.100 0.028 0.000 1.144 150 T CB -0.581 68.299 68.868 0.019 0.000 0.864 150 T HN -0.051 nan 8.240 nan 0.000 0.444 151 V N 1.479 121.405 119.914 0.021 0.000 2.302 151 V HA -0.084 4.041 4.120 0.008 0.000 0.243 151 V C 3.088 179.192 176.094 0.017 0.000 1.036 151 V CA 2.006 64.318 62.300 0.020 0.000 1.020 151 V CB -0.625 31.208 31.823 0.017 0.000 0.657 151 V HN 0.583 nan 8.190 nan 0.000 0.453 152 S N 0.150 115.859 115.700 0.015 0.000 2.325 152 S HA -0.138 4.336 4.470 0.008 0.000 0.214 152 S C 1.714 176.323 174.600 0.014 0.000 1.031 152 S CA 1.265 59.472 58.200 0.013 0.000 0.972 152 S CB -0.497 62.709 63.200 0.010 0.000 0.908 152 S HN 0.552 nan 8.310 nan 0.000 0.453 153 D N 1.938 122.349 120.400 0.017 0.000 2.092 153 D HA -0.085 4.559 4.640 0.008 0.000 0.193 153 D C 1.114 177.425 176.300 0.019 0.000 0.994 153 D CA 1.243 55.254 54.000 0.018 0.000 0.828 153 D CB -0.459 40.354 40.800 0.022 0.000 0.963 153 D HN 0.268 nan 8.370 nan 0.000 0.450 154 D N 0.073 120.487 120.400 0.022 0.000 2.340 154 D HA -0.013 4.631 4.640 0.008 0.000 0.220 154 D C 0.171 176.485 176.300 0.022 0.000 1.039 154 D CA 0.165 54.179 54.000 0.024 0.000 0.866 154 D CB 0.221 41.037 40.800 0.027 0.000 0.913 154 D HN 0.004 nan 8.370 nan 0.000 0.523 155 K N 0.130 120.541 120.400 0.019 0.000 3.125 155 K HA -0.125 4.200 4.320 0.008 0.000 0.268 155 K C -0.508 176.103 176.600 0.018 0.000 1.078 155 K CA 0.434 56.731 56.287 0.016 0.000 0.775 155 K CB -3.130 29.378 32.500 0.013 0.000 1.253 155 K HN 0.145 nan 8.250 nan 0.000 0.486 156 T N 1.615 116.183 114.554 0.023 0.000 2.728 156 T HA 0.096 4.451 4.350 0.008 0.000 0.296 156 T C 0.153 174.869 174.700 0.027 0.000 0.940 156 T CA -0.592 61.525 62.100 0.030 0.000 1.013 156 T CB 1.264 70.157 68.868 0.041 0.000 0.912 156 T HN 0.105 nan 8.240 nan 0.000 0.484 157 D N 4.999 125.410 120.400 0.019 0.000 2.581 157 D HA -0.014 4.630 4.640 0.008 0.000 0.238 157 D C -1.048 175.271 176.300 0.032 0.000 1.145 157 D CA -1.771 52.238 54.000 0.015 0.000 0.866 157 D CB 1.028 41.826 40.800 -0.003 0.000 1.151 157 D HN 0.159 nan 8.370 nan 0.000 0.500 158 P HA -0.145 nan 4.420 nan 0.000 0.218 158 P C 0.533 177.871 177.300 0.064 0.000 1.146 158 P CA 1.037 64.170 63.100 0.055 0.000 0.813 158 P CB 0.297 32.025 31.700 0.048 0.000 0.778 159 D N -1.052 119.370 120.400 0.037 0.000 2.323 159 D HA -0.042 4.603 4.640 0.008 0.000 0.209 159 D C 1.891 178.205 176.300 0.024 0.000 0.973 159 D CA 0.380 54.396 54.000 0.026 0.000 0.874 159 D CB -0.084 40.718 40.800 0.004 0.000 0.930 159 D HN 0.128 nan 8.370 nan 0.000 0.521 160 L N 0.943 122.182 121.223 0.026 0.000 2.072 160 L HA -0.119 4.226 4.340 0.008 0.000 0.205 160 L C 2.272 179.251 176.870 0.181 0.000 1.079 160 L CA 1.133 55.999 54.840 0.044 0.000 0.752 160 L CB -0.331 41.736 42.059 0.015 0.000 0.906 160 L HN -0.205 nan 8.230 nan 0.000 0.436 161 V N 0.294 120.300 119.914 0.154 0.000 2.255 161 V HA -0.349 3.776 4.120 0.008 0.000 0.247 161 V C 2.762 178.967 176.094 0.186 0.000 1.051 161 V CA 2.325 64.738 62.300 0.188 0.000 1.018 161 V CB -0.890 31.039 31.823 0.176 0.000 0.641 161 V HN 0.568 nan 8.190 nan 0.000 0.445 162 R N 0.891 121.477 120.500 0.143 0.000 2.105 162 R HA -0.187 4.158 4.340 0.008 0.000 0.239 162 R C 2.450 178.753 176.300 0.004 0.000 1.135 162 R CA 2.005 58.141 56.100 0.061 0.000 0.967 162 R CB -0.384 29.947 30.300 0.052 0.000 0.861 162 R HN 0.678 nan 8.270 nan 0.000 0.442 163 S N -0.467 115.272 115.700 0.064 0.000 2.453 163 S HA 0.041 4.516 4.470 0.008 0.000 0.231 163 S C 2.028 176.744 174.600 0.194 0.000 1.005 163 S CA 0.564 58.811 58.200 0.079 0.000 0.949 163 S CB 0.143 63.382 63.200 0.064 0.000 0.774 163 S HN 0.455 nan 8.310 nan 0.000 0.510 164 A N 1.878 124.836 122.820 0.230 0.000 1.898 164 A HA 0.155 4.479 4.320 0.008 0.000 0.216 164 A C 2.160 179.657 177.584 -0.145 0.000 1.181 164 A CA 1.346 53.355 52.037 -0.047 0.000 0.620 164 A CB -0.816 18.102 19.000 -0.137 0.000 0.819 164 A HN 0.531 nan 8.150 nan 0.000 0.442 165 L N 0.031 121.144 121.223 -0.183 0.000 2.017 165 L HA -0.123 4.221 4.340 0.008 0.000 0.208 165 L C 2.414 179.121 176.870 -0.272 0.000 1.073 165 L CA 2.487 57.125 54.840 -0.337 0.000 0.745 165 L CB -0.719 40.996 42.059 -0.572 0.000 0.894 165 L HN 0.467 nan 8.230 nan 0.000 0.432 166 R N -0.581 119.755 120.500 -0.274 0.000 2.112 166 R HA -0.284 4.060 4.340 0.008 0.000 0.242 166 R C 2.316 178.281 176.300 -0.558 0.000 1.137 166 R CA 2.073 57.898 56.100 -0.458 0.000 0.944 166 R CB -0.372 29.635 30.300 -0.488 0.000 0.857 166 R HN 0.508 nan 8.270 nan 0.000 0.435 167 E N 0.099 120.115 120.200 -0.307 0.000 2.110 167 E HA -0.120 4.234 4.350 0.008 0.000 0.193 167 E C 1.641 178.241 176.600 0.001 0.000 0.988 167 E CA 1.646 57.966 56.400 -0.132 0.000 0.804 167 E CB -0.219 29.472 29.700 -0.015 0.000 0.745 167 E HN 0.464 nan 8.360 nan 0.000 0.458 168 A N 0.062 122.877 122.820 -0.008 0.000 1.877 168 A HA -0.129 4.196 4.320 0.008 0.000 0.216 168 A C 2.509 180.072 177.584 -0.036 0.000 1.186 168 A CA 1.622 53.701 52.037 0.071 0.000 0.620 168 A CB -0.874 18.161 19.000 0.060 0.000 0.822 168 A HN 0.185 nan 8.150 nan 0.000 0.443 169 V N -0.725 119.152 119.914 -0.062 0.000 2.282 169 V HA -0.270 3.855 4.120 0.008 0.000 0.249 169 V C 2.351 178.547 176.094 0.170 0.000 1.057 169 V CA 2.131 64.435 62.300 0.007 0.000 1.032 169 V CB -1.017 30.797 31.823 -0.014 0.000 0.645 169 V HN 0.547 nan 8.190 nan 0.000 0.447 170 F N 0.445 120.382 119.950 -0.022 0.000 2.365 170 F HA -0.046 4.485 4.527 0.007 0.000 0.300 170 F C 2.190 177.978 175.800 -0.020 0.000 1.090 170 F CA 0.849 58.843 58.000 -0.010 0.000 1.408 170 F CB -0.968 38.040 39.000 0.013 0.000 1.060 170 F HN 0.265 nan 8.300 nan 0.000 0.534 171 N N -0.384 118.407 118.700 0.152 0.000 2.412 171 N HA 0.054 4.798 4.740 0.008 0.000 0.184 171 N C 1.644 177.115 175.510 -0.065 0.000 1.101 171 N CA 0.951 54.020 53.050 0.032 0.000 0.881 171 N CB 0.089 38.589 38.487 0.020 0.000 0.969 171 N HN 0.273 nan 8.380 nan 0.000 0.459 172 G N 1.142 109.909 108.800 -0.056 0.000 2.160 172 G HA2 -0.263 3.702 3.960 0.008 0.000 0.251 172 G HA3 -0.263 3.702 3.960 0.008 0.000 0.251 172 G C 0.025 174.821 174.900 -0.174 0.000 1.008 172 G CA 0.050 45.101 45.100 -0.083 0.000 0.724 172 G HN 0.307 nan 8.290 nan 0.000 0.514 173 K N 1.039 121.260 120.400 -0.297 0.000 2.961 173 K HA 0.247 4.572 4.320 0.008 0.000 0.187 173 K C -0.045 176.363 176.600 -0.320 0.000 1.110 173 K CA -0.330 55.667 56.287 -0.484 0.000 0.968 173 K CB 0.704 32.450 32.500 -1.256 0.000 1.287 173 K HN 0.184 nan 8.250 nan 0.000 0.578 174 T N 2.887 117.354 114.554 -0.146 0.000 3.176 174 T HA 0.088 4.443 4.350 0.008 0.000 0.301 174 T C 0.075 174.772 174.700 -0.004 0.000 1.115 174 T CA -0.435 61.625 62.100 -0.067 0.000 1.027 174 T CB -0.512 68.326 68.868 -0.049 0.000 1.063 174 T HN 0.467 nan 8.240 nan 0.000 0.669 175 N N 1.304 120.026 118.700 0.037 0.000 2.242 175 N HA 0.108 4.852 4.740 0.008 0.000 0.292 175 N C 0.741 176.379 175.510 0.213 0.000 1.125 175 N CA -1.054 52.074 53.050 0.129 0.000 0.783 175 N CB 1.667 40.217 38.487 0.105 0.000 1.558 175 N HN 0.378 nan 8.380 nan 0.000 0.472 176 W N 2.891 124.254 121.300 0.104 0.000 2.301 176 W HA -0.283 4.380 4.660 0.005 0.000 0.325 176 W C 0.723 177.309 176.519 0.111 0.000 1.250 176 W CA 2.194 59.620 57.345 0.134 0.000 1.261 176 W CB -0.439 29.085 29.460 0.106 0.000 1.157 176 W HN 0.617 nan 8.180 nan 0.000 0.473 177 N N -0.309 118.528 118.700 0.229 0.000 2.120 177 N HA -0.235 4.509 4.740 0.008 0.000 0.188 177 N C 1.485 176.984 175.510 -0.018 0.000 1.024 177 N CA 1.926 55.028 53.050 0.087 0.000 0.852 177 N CB -1.497 37.080 38.487 0.151 0.000 1.003 177 N HN 0.328 nan 8.380 nan 0.000 0.424 178 Y N 1.411 121.666 120.300 -0.074 0.000 2.128 178 Y HA -0.129 4.425 4.550 0.007 0.000 0.284 178 Y C 2.130 177.911 175.900 -0.198 0.000 1.154 178 Y CA 1.404 59.434 58.100 -0.117 0.000 1.149 178 Y CB -0.282 38.130 38.460 -0.080 0.000 0.976 178 Y HN -0.021 nan 8.280 nan 0.000 0.505 179 I N -0.059 120.477 120.570 -0.056 0.000 2.163 179 I HA -0.381 3.794 4.170 0.008 0.000 0.243 179 I C 2.360 178.263 176.117 -0.357 0.000 1.085 179 I CA 1.368 62.539 61.300 -0.215 0.000 1.347 179 I CB -0.546 37.343 38.000 -0.186 0.000 1.044 179 I HN 0.298 nan 8.210 nan 0.000 0.408 180 Q N 0.644 120.182 119.800 -0.436 0.000 2.135 180 Q HA -0.186 4.159 4.340 0.008 0.000 0.204 180 Q C 2.477 178.275 176.000 -0.337 0.000 0.981 180 Q CA 1.868 57.431 55.803 -0.401 0.000 0.856 180 Q CB -0.628 27.871 28.738 -0.398 0.000 0.902 180 Q HN 0.610 nan 8.270 nan 0.000 0.425 181 A N 1.022 123.635 122.820 -0.345 0.000 1.902 181 A HA -0.166 4.158 4.320 0.008 0.000 0.217 181 A C 2.216 179.503 177.584 -0.496 0.000 1.181 181 A CA 1.225 53.037 52.037 -0.375 0.000 0.623 181 A CB -0.722 18.057 19.000 -0.368 0.000 0.818 181 A HN 0.323 nan 8.150 nan 0.000 0.443 182 I N -0.381 119.815 120.570 -0.624 0.000 2.163 182 I HA -0.307 3.868 4.170 0.008 0.000 0.243 182 I C 2.414 178.004 176.117 -0.878 0.000 1.085 182 I CA 1.396 62.198 61.300 -0.830 0.000 1.347 182 I CB -0.453 37.018 38.000 -0.880 0.000 1.044 182 I HN 0.290 nan 8.210 nan 0.000 0.408 183 L N 0.055 120.946 121.223 -0.554 0.000 2.042 183 L HA -0.211 4.134 4.340 0.008 0.000 0.210 183 L C 2.825 179.565 176.870 -0.216 0.000 1.076 183 L CA 1.421 56.097 54.840 -0.273 0.000 0.749 183 L CB -0.551 41.420 42.059 -0.147 0.000 0.893 183 L HN 0.181 nan 8.230 nan 0.000 0.432 184 R N -0.287 120.029 120.500 -0.308 0.000 2.075 184 R HA -0.163 4.182 4.340 0.008 0.000 0.232 184 R C 2.187 178.177 176.300 -0.515 0.000 1.126 184 R CA 1.483 57.358 56.100 -0.374 0.000 0.963 184 R CB -0.566 29.506 30.300 -0.380 0.000 0.858 184 R HN 0.478 nan 8.270 nan 0.000 0.435 185 N N 0.418 118.856 118.700 -0.436 0.000 2.104 185 N HA -0.206 4.539 4.740 0.008 0.000 0.190 185 N C 1.453 176.933 175.510 -0.051 0.000 1.024 185 N CA 1.297 54.176 53.050 -0.285 0.000 0.853 185 N CB -0.045 38.280 38.487 -0.270 0.000 1.008 185 N HN 0.250 nan 8.380 nan 0.000 0.424 186 W N 1.777 123.004 121.300 -0.121 0.000 2.358 186 W HA 0.003 4.667 4.660 0.006 0.000 0.303 186 W C 2.629 179.120 176.519 -0.047 0.000 1.208 186 W CA 0.311 57.615 57.345 -0.068 0.000 1.274 186 W CB -1.151 28.269 29.460 -0.068 0.000 1.138 186 W HN 0.207 nan 8.180 nan 0.000 0.515 187 R N -0.403 120.182 120.500 0.140 0.000 2.127 187 R HA -0.187 4.158 4.340 0.008 0.000 0.238 187 R C 2.018 178.404 176.300 0.144 0.000 1.134 187 R CA 1.640 57.796 56.100 0.093 0.000 0.975 187 R CB -0.577 29.740 30.300 0.029 0.000 0.865 187 R HN 0.116 nan 8.270 nan 0.000 0.447 188 H N 0.556 119.659 119.070 0.055 0.000 2.422 188 H HA -0.079 4.482 4.556 0.008 0.000 0.298 188 H C 0.976 176.329 175.328 0.042 0.000 1.098 188 H CA 1.435 57.504 56.048 0.035 0.000 1.315 188 H CB 0.010 29.784 29.762 0.021 0.000 1.382 188 H HN 0.417 nan 8.280 nan 0.000 0.523 189 E N -0.629 119.690 120.200 0.199 0.000 2.437 189 E HA 0.190 4.544 4.350 0.008 0.000 0.189 189 E C 1.076 177.726 176.600 0.084 0.000 1.054 189 E CA 0.305 56.781 56.400 0.126 0.000 0.874 189 E CB 0.427 30.207 29.700 0.133 0.000 1.011 189 E HN 0.524 nan 8.360 nan 0.000 0.474 190 G N 1.636 110.488 108.800 0.088 0.000 2.168 190 G HA2 -0.311 3.653 3.960 0.008 0.000 0.263 190 G HA3 -0.311 3.653 3.960 0.008 0.000 0.263 190 G C 0.230 175.151 174.900 0.035 0.000 0.977 190 G CA -0.022 45.111 45.100 0.054 0.000 0.659 190 G HN 0.305 nan 8.290 nan 0.000 0.533 191 I N 1.919 122.516 120.570 0.044 0.000 2.337 191 I HA 0.392 4.566 4.170 0.008 0.000 0.291 191 I C 1.326 177.456 176.117 0.022 0.000 1.046 191 I CA 0.453 61.749 61.300 -0.005 0.000 1.324 191 I CB 1.446 39.395 38.000 -0.085 0.000 1.409 191 I HN 0.235 nan 8.210 nan 0.000 0.494 192 S N 1.920 117.616 115.700 -0.007 0.000 2.733 192 S HA 0.153 4.627 4.470 0.008 0.000 0.247 192 S C 0.486 175.076 174.600 -0.018 0.000 1.043 192 S CA -0.139 58.067 58.200 0.010 0.000 1.066 192 S CB 0.277 63.488 63.200 0.018 0.000 1.045 192 S HN 0.657 nan 8.310 nan 0.000 0.586 193 T N -1.310 113.210 114.554 -0.058 0.000 2.906 193 T HA 0.583 4.937 4.350 0.008 0.000 0.295 193 T C 0.669 175.296 174.700 -0.122 0.000 1.075 193 T CA -0.904 61.157 62.100 -0.065 0.000 1.005 193 T CB 1.415 70.254 68.868 -0.048 0.000 1.136 193 T HN 0.000 nan 8.240 nan 0.000 0.498 194 L N 0.952 122.108 121.223 -0.112 0.000 2.046 194 L HA -0.025 4.320 4.340 0.008 0.000 0.208 194 L C 2.854 179.636 176.870 -0.147 0.000 1.077 194 L CA 1.636 56.383 54.840 -0.155 0.000 0.747 194 L CB -0.594 41.402 42.059 -0.105 0.000 0.896 194 L HN 0.913 nan 8.230 nan 0.000 0.432 195 R N -0.164 120.276 120.500 -0.099 0.000 2.113 195 R HA -0.273 4.072 4.340 0.008 0.000 0.244 195 R C 2.215 178.454 176.300 -0.102 0.000 1.142 195 R CA 2.265 58.314 56.100 -0.084 0.000 0.953 195 R CB -0.180 30.086 30.300 -0.057 0.000 0.860 195 R HN 0.530 nan 8.270 nan 0.000 0.438 196 Q N -0.766 118.965 119.800 -0.114 0.000 2.135 196 Q HA -0.138 4.207 4.340 0.008 0.000 0.204 196 Q C 2.011 177.906 176.000 -0.175 0.000 0.981 196 Q CA 1.674 57.404 55.803 -0.122 0.000 0.856 196 Q CB 0.121 28.792 28.738 -0.112 0.000 0.902 196 Q HN 0.230 nan 8.270 nan 0.000 0.425 197 V N -0.029 119.726 119.914 -0.266 0.000 3.129 197 V HA -0.037 4.087 4.120 0.008 0.000 0.259 197 V C 0.263 176.220 176.094 -0.228 0.000 1.116 197 V CA 0.544 62.628 62.300 -0.360 0.000 1.127 197 V CB -0.170 31.230 31.823 -0.705 0.000 0.742 197 V HN 0.446 nan 8.190 nan 0.000 0.474 198 E N 0.597 120.696 120.200 -0.167 0.000 7.510 198 E HA -0.128 4.226 4.350 0.008 0.000 0.222 198 E C -0.276 176.269 176.600 -0.092 0.000 0.865 198 E CA 0.006 56.343 56.400 -0.105 0.000 1.643 198 E CB -0.353 29.300 29.700 -0.079 0.000 0.898 198 E HN 0.568 nan 8.360 nan 0.000 0.262 199 E N 0.000 120.158 120.200 -0.070 0.000 2.725 199 E HA 0.000 4.355 4.350 0.008 0.000 0.291 199 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 199 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440