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 3hd7_1_D DATA FIRST_RESID 138 DATA SEQUENCE SHMARENEMD ENLEQVSGII GNLRHMALDM GNEIDTQNRQ IDRIMEKADS DATA SEQUENCE NKTRIDEANQ RAT 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 138 S HA 0.000 nan 4.470 nan 0.000 0.327 138 S C 0.000 174.581 174.600 -0.031 0.000 1.055 138 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 138 S CB 0.000 63.104 63.200 -0.160 0.000 0.593 139 H N 0.674 119.745 119.070 0.000 0.000 3.255 139 H HA 0.346 4.902 4.556 0.000 0.000 0.256 139 H C 1.318 176.646 175.328 0.000 0.000 1.049 139 H CA -0.124 55.924 56.048 0.000 0.000 1.202 139 H CB -0.172 29.591 29.762 0.000 0.000 1.497 139 H HN 0.391 nan 8.280 nan 0.000 0.503 140 M N 1.425 120.923 119.600 -0.170 0.000 2.319 140 M HA 0.126 4.606 4.480 0.000 0.000 0.265 140 M C 2.248 178.526 176.300 -0.036 0.000 1.068 140 M CA 1.153 56.411 55.300 -0.069 0.000 1.118 140 M CB -0.477 32.053 32.600 -0.115 0.000 1.395 140 M HN 0.388 nan 8.290 nan 0.000 0.435 141 A N -0.327 122.464 122.820 -0.049 0.000 2.021 141 A HA -0.073 4.247 4.320 0.000 0.000 0.216 141 A C 2.289 179.872 177.584 -0.002 0.000 1.163 141 A CA 0.761 52.784 52.037 -0.024 0.000 0.676 141 A CB -0.518 18.464 19.000 -0.030 0.000 0.818 141 A HN 0.408 nan 8.150 nan 0.000 0.453 142 R N 0.110 120.618 120.500 0.013 0.000 2.083 142 R HA -0.194 4.146 4.340 0.000 0.000 0.237 142 R C 2.165 178.481 176.300 0.028 0.000 1.137 142 R CA 1.879 57.998 56.100 0.031 0.000 0.951 142 R CB -0.273 30.064 30.300 0.062 0.000 0.851 142 R HN 0.694 nan 8.270 nan 0.000 0.434 143 E N 0.266 120.486 120.200 0.034 0.000 2.031 143 E HA -0.233 4.117 4.350 0.000 0.000 0.193 143 E C 1.682 178.291 176.600 0.015 0.000 0.994 143 E CA 1.263 57.678 56.400 0.026 0.000 0.800 143 E CB -0.249 29.470 29.700 0.032 0.000 0.752 143 E HN 0.259 nan 8.360 nan 0.000 0.447 144 N N 1.012 119.718 118.700 0.009 0.000 2.334 144 N HA -0.214 4.526 4.740 0.000 0.000 0.187 144 N C 1.572 177.084 175.510 0.004 0.000 1.016 144 N CA 1.341 54.394 53.050 0.004 0.000 0.879 144 N CB -0.084 38.402 38.487 -0.003 0.000 0.965 144 N HN 0.400 nan 8.380 nan 0.000 0.438 145 E N -0.112 120.091 120.200 0.005 0.000 2.075 145 E HA -0.089 4.261 4.350 0.000 0.000 0.190 145 E C 1.995 178.599 176.600 0.006 0.000 0.969 145 E CA 0.609 57.012 56.400 0.005 0.000 0.815 145 E CB -0.085 29.618 29.700 0.005 0.000 0.776 145 E HN 0.495 nan 8.360 nan 0.000 0.457 146 M N -0.091 119.515 119.600 0.009 0.000 2.549 146 M HA -0.021 4.459 4.480 0.000 0.000 0.260 146 M C 0.338 176.643 176.300 0.008 0.000 1.076 146 M CA 1.415 56.721 55.300 0.009 0.000 1.090 146 M CB 0.221 32.828 32.600 0.012 0.000 1.418 146 M HN -0.128 nan 8.290 nan 0.000 0.486 147 D N 0.833 121.237 120.400 0.007 0.000 2.262 147 D HA -0.057 4.583 4.640 0.000 0.000 0.212 147 D C 1.862 178.165 176.300 0.005 0.000 0.964 147 D CA 0.927 54.931 54.000 0.006 0.000 0.875 147 D CB -0.170 40.634 40.800 0.007 0.000 0.996 147 D HN 0.627 nan 8.370 nan 0.000 0.497 148 E N 0.987 121.190 120.200 0.004 0.000 2.106 148 E HA -0.164 4.186 4.350 0.000 0.000 0.192 148 E C 1.557 178.159 176.600 0.003 0.000 0.984 148 E CA 1.072 57.474 56.400 0.003 0.000 0.806 148 E CB 0.185 29.886 29.700 0.002 0.000 0.750 148 E HN 0.164 nan 8.360 nan 0.000 0.458 149 N N 0.531 119.233 118.700 0.003 0.000 2.409 149 N HA -0.129 4.611 4.740 0.000 0.000 0.174 149 N C 1.856 177.368 175.510 0.004 0.000 1.037 149 N CA 0.360 53.411 53.050 0.003 0.000 0.898 149 N CB -0.460 38.029 38.487 0.003 0.000 1.010 149 N HN 0.186 nan 8.380 nan 0.000 0.445 150 L N 1.404 122.630 121.223 0.004 0.000 2.191 150 L HA -0.038 4.302 4.340 0.000 0.000 0.212 150 L C 2.208 179.080 176.870 0.004 0.000 1.103 150 L CA 1.667 56.510 54.840 0.005 0.000 0.769 150 L CB -1.121 40.941 42.059 0.005 0.000 0.908 150 L HN 0.202 nan 8.230 nan 0.000 0.438 151 E N -0.469 119.734 120.200 0.004 0.000 2.051 151 E HA -0.251 4.099 4.350 0.000 0.000 0.192 151 E C 2.147 178.749 176.600 0.004 0.000 0.991 151 E CA 1.700 58.102 56.400 0.004 0.000 0.799 151 E CB -0.220 29.482 29.700 0.003 0.000 0.748 151 E HN 0.654 nan 8.360 nan 0.000 0.449 152 Q N -0.308 119.494 119.800 0.003 0.000 2.030 152 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 152 Q C 2.319 178.320 176.000 0.003 0.000 0.986 152 Q CA 1.998 57.802 55.803 0.002 0.000 0.843 152 Q CB -0.268 28.471 28.738 0.001 0.000 0.904 152 Q HN 0.227 nan 8.270 nan 0.000 0.420 153 V N 0.650 120.566 119.914 0.004 0.000 2.277 153 V HA -0.366 3.754 4.120 0.000 0.000 0.255 153 V C 2.354 178.451 176.094 0.006 0.000 1.074 153 V CA 2.132 64.435 62.300 0.004 0.000 1.058 153 V CB -0.967 30.859 31.823 0.005 0.000 0.656 153 V HN 0.393 nan 8.190 nan 0.000 0.449 154 S N 0.030 115.734 115.700 0.006 0.000 2.353 154 S HA -0.174 4.296 4.470 0.000 0.000 0.222 154 S C 2.071 176.677 174.600 0.009 0.000 1.035 154 S CA 1.940 60.145 58.200 0.008 0.000 1.025 154 S CB -0.792 62.412 63.200 0.007 0.000 0.902 154 S HN 0.691 nan 8.310 nan 0.000 0.440 155 G N 1.487 110.292 108.800 0.008 0.000 2.418 155 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 155 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 155 G C 1.404 176.308 174.900 0.008 0.000 1.158 155 G CA 1.011 46.116 45.100 0.008 0.000 0.771 155 G HN 0.602 nan 8.290 nan 0.000 0.545 156 I N 0.567 121.140 120.570 0.005 0.000 2.226 156 I HA -0.123 4.047 4.170 0.000 0.000 0.245 156 I C 2.582 178.704 176.117 0.010 0.000 1.100 156 I CA 0.779 62.082 61.300 0.004 0.000 1.374 156 I CB -0.322 37.679 38.000 0.002 0.000 1.057 156 I HN 0.112 nan 8.210 nan 0.000 0.413 157 I N 1.367 121.944 120.570 0.012 0.000 2.423 157 I HA -0.214 3.956 4.170 0.000 0.000 0.254 157 I C 2.634 178.766 176.117 0.025 0.000 1.151 157 I CA 1.417 62.726 61.300 0.016 0.000 1.421 157 I CB -0.745 37.263 38.000 0.013 0.000 1.079 157 I HN 0.294 nan 8.210 nan 0.000 0.431 158 G N 0.849 109.664 108.800 0.026 0.000 2.418 158 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 158 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 158 G C 1.445 176.383 174.900 0.063 0.000 1.158 158 G CA 0.591 45.715 45.100 0.040 0.000 0.771 158 G HN 0.303 nan 8.290 nan 0.000 0.545 159 N N 0.497 119.220 118.700 0.038 0.000 2.058 159 N HA -0.075 4.665 4.740 0.000 0.000 0.191 159 N C 2.150 177.694 175.510 0.057 0.000 1.037 159 N CA 0.733 53.799 53.050 0.027 0.000 0.848 159 N CB -0.635 37.844 38.487 -0.015 0.000 1.021 159 N HN 0.139 nan 8.380 nan 0.000 0.422 160 L N 1.708 122.954 121.223 0.039 0.000 2.021 160 L HA -0.170 4.170 4.340 0.000 0.000 0.215 160 L C 2.543 179.446 176.870 0.054 0.000 1.074 160 L CA 1.513 56.375 54.840 0.038 0.000 0.760 160 L CB -0.721 41.352 42.059 0.024 0.000 0.889 160 L HN 0.223 nan 8.230 nan 0.000 0.433 161 R N -1.537 118.997 120.500 0.057 0.000 2.082 161 R HA -0.243 4.097 4.340 0.000 0.000 0.234 161 R C 2.469 178.816 176.300 0.077 0.000 1.136 161 R CA 1.788 57.918 56.100 0.050 0.000 0.935 161 R CB -0.647 29.674 30.300 0.035 0.000 0.842 161 R HN 0.453 nan 8.270 nan 0.000 0.430 162 H N 0.767 119.838 119.070 0.000 0.000 2.267 162 H HA -0.222 4.334 4.556 0.000 0.000 0.291 162 H C 2.119 177.447 175.328 0.000 0.000 1.094 162 H CA 2.716 58.765 56.048 0.000 0.000 1.227 162 H CB -0.378 29.384 29.762 0.000 0.000 1.351 162 H HN 0.266 nan 8.280 nan 0.000 0.483 163 M N -0.287 119.448 119.600 0.225 0.000 2.065 163 M HA -0.155 4.325 4.480 0.000 0.000 0.259 163 M C 2.785 179.134 176.300 0.082 0.000 1.069 163 M CA 1.751 57.131 55.300 0.134 0.000 1.110 163 M CB -0.288 32.350 32.600 0.063 0.000 1.328 163 M HN 0.353 nan 8.290 nan 0.000 0.405 164 A N 0.048 122.902 122.820 0.057 0.000 2.076 164 A HA -0.123 4.197 4.320 0.000 0.000 0.220 164 A C 2.052 179.649 177.584 0.021 0.000 1.160 164 A CA 1.303 53.359 52.037 0.031 0.000 0.653 164 A CB -0.906 18.107 19.000 0.023 0.000 0.801 164 A HN 0.490 nan 8.150 nan 0.000 0.455 165 L N -0.859 120.374 121.223 0.017 0.000 2.131 165 L HA -0.102 4.238 4.340 0.000 0.000 0.206 165 L C 1.846 178.716 176.870 -0.000 0.000 1.087 165 L CA 1.108 55.942 54.840 -0.010 0.000 0.767 165 L CB -0.538 41.487 42.059 -0.056 0.000 0.917 165 L HN 0.300 nan 8.230 nan 0.000 0.441 166 D N -0.066 120.350 120.400 0.027 0.000 2.103 166 D HA -0.207 4.433 4.640 0.000 0.000 0.199 166 D C 2.100 178.416 176.300 0.026 0.000 0.978 166 D CA 1.029 55.050 54.000 0.035 0.000 0.829 166 D CB -0.213 40.630 40.800 0.073 0.000 0.981 166 D HN 0.208 nan 8.370 nan 0.000 0.464 167 M N 0.751 120.368 119.600 0.029 0.000 2.337 167 M HA -0.124 4.356 4.480 0.000 0.000 0.261 167 M C 1.688 177.996 176.300 0.013 0.000 1.067 167 M CA 1.881 57.193 55.300 0.020 0.000 1.074 167 M CB -0.019 32.593 32.600 0.020 0.000 1.395 167 M HN 0.035 nan 8.290 nan 0.000 0.431 168 G N -0.133 108.673 108.800 0.010 0.000 2.447 168 G HA2 -0.143 3.817 3.960 0.000 0.000 0.211 168 G HA3 -0.143 3.817 3.960 0.000 0.000 0.211 168 G C 0.993 175.895 174.900 0.003 0.000 1.184 168 G CA 0.306 45.409 45.100 0.005 0.000 0.813 168 G HN 0.431 nan 8.290 nan 0.000 0.540 169 N N 0.750 119.451 118.700 0.002 0.000 2.430 169 N HA -0.066 4.674 4.740 0.000 0.000 0.186 169 N C 1.878 177.391 175.510 0.004 0.000 1.032 169 N CA 1.185 54.236 53.050 0.001 0.000 0.893 169 N CB -0.025 38.461 38.487 -0.002 0.000 0.957 169 N HN 0.461 nan 8.380 nan 0.000 0.442 170 E N 0.861 121.065 120.200 0.007 0.000 2.042 170 E HA 0.114 4.464 4.350 0.000 0.000 0.189 170 E C 1.760 178.363 176.600 0.006 0.000 0.974 170 E CA 0.618 57.022 56.400 0.008 0.000 0.806 170 E CB -0.238 29.469 29.700 0.011 0.000 0.769 170 E HN 0.270 nan 8.360 nan 0.000 0.451 171 I N 1.291 121.864 120.570 0.005 0.000 2.567 171 I HA -0.197 3.973 4.170 0.000 0.000 0.257 171 I C 1.140 177.258 176.117 0.003 0.000 1.184 171 I CA 0.960 62.262 61.300 0.004 0.000 1.451 171 I CB -0.221 37.782 38.000 0.004 0.000 1.089 171 I HN 0.103 nan 8.210 nan 0.000 0.441 172 D N 0.138 120.539 120.400 0.002 0.000 2.269 172 D HA -0.084 4.556 4.640 0.000 0.000 0.208 172 D C 2.099 178.399 176.300 0.001 0.000 0.963 172 D CA 1.085 55.085 54.000 0.001 0.000 0.864 172 D CB 0.095 40.895 40.800 -0.000 0.000 0.936 172 D HN 0.241 nan 8.370 nan 0.000 0.505 173 T N -0.173 114.382 114.554 0.002 0.000 3.033 173 T HA 0.012 4.362 4.350 0.000 0.000 0.248 173 T C 1.851 176.552 174.700 0.002 0.000 1.040 173 T CA 0.314 62.416 62.100 0.002 0.000 1.133 173 T CB 0.278 69.147 68.868 0.003 0.000 0.895 173 T HN 0.100 nan 8.240 nan 0.000 0.465 174 Q N 1.062 120.864 119.800 0.003 0.000 2.167 174 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 174 Q C 1.843 177.844 176.000 0.002 0.000 0.970 174 Q CA 0.936 56.740 55.803 0.003 0.000 0.855 174 Q CB -0.103 28.637 28.738 0.003 0.000 0.911 174 Q HN 0.320 nan 8.270 nan 0.000 0.438 175 N N 0.356 119.057 118.700 0.002 0.000 2.396 175 N HA -0.090 4.650 4.740 0.000 0.000 0.180 175 N C 1.356 176.867 175.510 0.001 0.000 1.028 175 N CA 0.649 53.700 53.050 0.001 0.000 0.893 175 N CB -0.022 38.465 38.487 0.001 0.000 0.967 175 N HN 0.141 nan 8.380 nan 0.000 0.440 176 R N 0.401 120.902 120.500 0.001 0.000 2.093 176 R HA 0.009 4.349 4.340 0.000 0.000 0.224 176 R C 1.916 178.217 176.300 0.001 0.000 1.101 176 R CA 0.926 57.027 56.100 0.001 0.000 0.979 176 R CB 0.047 30.347 30.300 0.001 0.000 0.877 176 R HN 0.284 nan 8.270 nan 0.000 0.441 177 Q N 0.481 120.281 119.800 0.001 0.000 1.990 177 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 177 Q C 2.154 178.155 176.000 0.001 0.000 0.980 177 Q CA 1.669 57.472 55.803 0.001 0.000 0.832 177 Q CB -0.028 28.711 28.738 0.002 0.000 0.897 177 Q HN 0.359 nan 8.270 nan 0.000 0.427 178 I N 1.059 121.630 120.570 0.001 0.000 2.264 178 I HA -0.295 3.875 4.170 0.000 0.000 0.248 178 I C 1.495 177.613 176.117 0.001 0.000 1.111 178 I CA 1.297 62.597 61.300 0.001 0.000 1.382 178 I CB -0.384 37.617 38.000 0.001 0.000 1.060 178 I HN 0.246 nan 8.210 nan 0.000 0.418 179 D N 0.348 120.749 120.400 0.001 0.000 2.144 179 D HA -0.193 4.447 4.640 0.000 0.000 0.199 179 D C 2.268 178.568 176.300 0.001 0.000 0.984 179 D CA 1.036 55.036 54.000 0.001 0.000 0.834 179 D CB -0.142 40.658 40.800 0.001 0.000 0.955 179 D HN 0.240 nan 8.370 nan 0.000 0.465 180 R N 0.222 120.722 120.500 0.001 0.000 2.062 180 R HA 0.045 4.385 4.340 0.000 0.000 0.226 180 R C 2.271 178.571 176.300 0.001 0.000 1.125 180 R CA 0.552 56.652 56.100 0.001 0.000 0.966 180 R CB -0.251 30.050 30.300 0.001 0.000 0.861 180 R HN 0.133 nan 8.270 nan 0.000 0.433 181 I N 0.807 121.378 120.570 0.001 0.000 2.208 181 I HA -0.330 3.840 4.170 0.000 0.000 0.245 181 I C 2.400 178.518 176.117 0.001 0.000 1.097 181 I CA 1.516 62.817 61.300 0.001 0.000 1.363 181 I CB -0.106 37.895 38.000 0.001 0.000 1.051 181 I HN 0.353 nan 8.210 nan 0.000 0.413 182 M N -0.289 119.312 119.600 0.001 0.000 2.374 182 M HA -0.188 4.292 4.480 0.000 0.000 0.264 182 M C 1.995 178.295 176.300 0.001 0.000 1.067 182 M CA 1.525 56.826 55.300 0.001 0.000 1.103 182 M CB -0.126 32.475 32.600 0.001 0.000 1.402 182 M HN 0.193 nan 8.290 nan 0.000 0.444 183 E N -0.008 120.192 120.200 0.000 0.000 2.051 183 E HA -0.148 4.202 4.350 0.000 0.000 0.189 183 E C 1.897 178.497 176.600 0.000 0.000 0.979 183 E CA 0.926 57.326 56.400 0.000 0.000 0.803 183 E CB 0.037 29.737 29.700 0.000 0.000 0.761 183 E HN 0.473 nan 8.360 nan 0.000 0.451 184 K N 0.685 121.086 120.400 0.000 0.000 2.103 184 K HA -0.095 4.225 4.320 0.000 0.000 0.207 184 K C 1.976 178.576 176.600 0.000 0.000 1.048 184 K CA 1.172 57.460 56.287 0.000 0.000 0.930 184 K CB -0.077 32.424 32.500 0.001 0.000 0.716 184 K HN 0.014 nan 8.250 nan 0.000 0.444 185 A N 1.053 123.873 122.820 0.001 0.000 2.235 185 A HA -0.106 4.214 4.320 0.000 0.000 0.208 185 A C 1.513 179.097 177.584 0.000 0.000 1.172 185 A CA 1.132 53.169 52.037 0.001 0.000 0.786 185 A CB -0.086 18.914 19.000 0.001 0.000 0.804 185 A HN 0.196 nan 8.150 nan 0.000 0.479 186 D N -0.957 119.443 120.400 0.000 0.000 2.277 186 D HA -0.066 4.574 4.640 0.000 0.000 0.209 186 D C 2.099 178.399 176.300 0.000 0.000 0.970 186 D CA 1.340 55.340 54.000 0.000 0.000 0.874 186 D CB 0.041 40.841 40.800 0.000 0.000 0.982 186 D HN 0.273 nan 8.370 nan 0.000 0.504 187 S N -0.446 115.254 115.700 0.000 0.000 2.402 187 S HA -0.097 4.373 4.470 0.000 0.000 0.229 187 S C 1.557 176.157 174.600 0.000 0.000 1.021 187 S CA 1.083 59.283 58.200 0.000 0.000 0.974 187 S CB -0.243 62.957 63.200 0.000 0.000 0.800 187 S HN 0.166 nan 8.310 nan 0.000 0.484 188 N N 1.070 119.770 118.700 0.000 0.000 2.415 188 N HA 0.092 4.832 4.740 0.000 0.000 0.176 188 N C 1.485 176.995 175.510 0.000 0.000 1.042 188 N CA 0.544 53.594 53.050 0.000 0.000 0.902 188 N CB -0.224 38.263 38.487 0.000 0.000 0.986 188 N HN 0.520 nan 8.380 nan 0.000 0.447 189 K N 0.352 120.753 120.400 0.000 0.000 2.243 189 K HA 0.056 4.376 4.320 0.000 0.000 0.201 189 K C 0.932 177.532 176.600 0.000 0.000 1.051 189 K CA 0.927 57.215 56.287 0.000 0.000 0.970 189 K CB 0.192 32.692 32.500 0.000 0.000 0.755 189 K HN 0.002 nan 8.250 nan 0.000 0.465 190 T N 0.356 114.910 114.554 0.000 0.000 2.942 190 T HA -0.028 4.322 4.350 0.000 0.000 0.265 190 T C 1.721 176.421 174.700 0.000 0.000 1.062 190 T CA 0.789 62.889 62.100 0.000 0.000 1.139 190 T CB -0.051 68.817 68.868 0.000 0.000 0.883 190 T HN 0.155 nan 8.240 nan 0.000 0.468 191 R N 0.684 121.185 120.500 0.000 0.000 2.148 191 R HA 0.224 4.564 4.340 0.000 0.000 0.223 191 R C 1.974 178.275 176.300 0.000 0.000 1.088 191 R CA 0.965 57.066 56.100 0.000 0.000 0.985 191 R CB -0.368 29.932 30.300 0.000 0.000 0.880 191 R HN 0.418 nan 8.270 nan 0.000 0.451 192 I N -0.569 120.001 120.570 0.000 0.000 2.628 192 I HA -0.085 4.085 4.170 0.000 0.000 0.255 192 I C 1.059 177.176 176.117 0.000 0.000 1.119 192 I CA 0.517 61.817 61.300 0.000 0.000 1.448 192 I CB -0.144 37.856 38.000 0.000 0.000 1.133 192 I HN 0.049 nan 8.210 nan 0.000 0.438 193 D N 1.052 121.452 120.400 0.000 0.000 2.182 193 D HA -0.236 4.404 4.640 0.000 0.000 0.201 193 D C 1.930 178.230 176.300 0.000 0.000 0.986 193 D CA 1.263 55.263 54.000 0.000 0.000 0.847 193 D CB -0.032 40.768 40.800 0.000 0.000 0.942 193 D HN 0.445 nan 8.370 nan 0.000 0.467 194 E N 0.362 120.563 120.200 0.000 0.000 2.046 194 E HA -0.074 4.276 4.350 0.000 0.000 0.190 194 E C 1.969 178.569 176.600 0.000 0.000 0.982 194 E CA 0.894 57.294 56.400 0.000 0.000 0.800 194 E CB 0.027 29.727 29.700 0.000 0.000 0.756 194 E HN 0.123 nan 8.360 nan 0.000 0.449 195 A N 0.994 123.814 122.820 0.000 0.000 1.969 195 A HA -0.161 4.159 4.320 0.000 0.000 0.218 195 A C 1.957 179.541 177.584 0.000 0.000 1.169 195 A CA 1.554 53.591 52.037 0.000 0.000 0.635 195 A CB -0.692 18.308 19.000 0.000 0.000 0.810 195 A HN 0.340 nan 8.150 nan 0.000 0.445 196 N N -0.739 117.962 118.700 0.000 0.000 2.459 196 N HA -0.117 4.623 4.740 0.000 0.000 0.181 196 N C 1.618 177.128 175.510 0.000 0.000 1.046 196 N CA 1.233 54.283 53.050 0.000 0.000 0.904 196 N CB -0.158 38.330 38.487 0.000 0.000 0.964 196 N HN 0.627 nan 8.380 nan 0.000 0.444 197 Q N -0.811 118.989 119.800 0.000 0.000 2.356 197 Q HA 0.185 4.525 4.340 0.000 0.000 0.205 197 Q C 1.579 177.579 176.000 0.000 0.000 0.901 197 Q CA -0.045 55.758 55.803 0.000 0.000 0.938 197 Q CB 0.309 29.047 28.738 0.000 0.000 1.081 197 Q HN 0.201 nan 8.270 nan 0.000 0.517 198 R N -1.017 119.483 120.500 0.000 0.000 2.280 198 R HA 0.188 4.528 4.340 0.000 0.000 0.195 198 R C 1.603 177.903 176.300 0.000 0.000 0.935 198 R CA 0.796 56.896 56.100 0.000 0.000 1.033 198 R CB 0.244 30.544 30.300 0.000 0.000 0.964 198 R HN 0.181 nan 8.270 nan 0.000 0.489 199 A N 0.094 122.914 122.820 0.000 0.000 2.067 199 A HA 0.057 4.377 4.320 0.000 0.000 0.217 199 A C 0.959 178.543 177.584 0.000 0.000 1.156 199 A CA 0.809 52.846 52.037 0.000 0.000 0.683 199 A CB -0.097 18.903 19.000 0.000 0.000 0.808 199 A HN 0.235 nan 8.150 nan 0.000 0.455 200 T N 0.000 114.554 114.554 0.000 0.000 3.816 200 T HA 0.000 4.350 4.350 0.000 0.000 0.228 200 T CA 0.000 62.100 62.100 0.000 0.000 1.349 200 T CB 0.000 68.868 68.868 0.000 0.000 0.612 200 T HN 0.000 nan 8.240 nan 0.000 0.658