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 1urq_1_D DATA FIRST_RESID 138 DATA SEQUENCE MASRENEMDE NLEQVSGIIG NLRHMALDMG NEIDTQNRQI DRIMEKADSN DATA SEQUENCE KTRIDEANQR AT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 138 M C 0.000 176.300 176.300 -0.000 0.000 1.140 138 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 138 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 139 A N 1.193 124.013 122.820 -0.000 0.000 2.539 139 A HA 0.553 4.873 4.320 0.000 0.000 0.302 139 A C 0.218 177.802 177.584 -0.000 0.000 0.844 139 A CA -0.019 52.018 52.037 -0.000 0.000 0.630 139 A CB -0.718 18.282 19.000 -0.000 0.000 1.214 139 A HN 1.274 nan 8.150 nan 0.000 0.363 140 S N 0.090 115.790 115.700 -0.000 0.000 2.423 140 S HA 0.005 4.476 4.470 0.000 0.000 0.231 140 S C 2.041 176.641 174.600 0.000 0.000 1.014 140 S CA 2.367 60.567 58.200 0.000 0.000 0.965 140 S CB -0.249 62.951 63.200 0.000 0.000 0.785 140 S HN 1.822 nan 8.310 nan 0.000 0.495 141 R N 0.385 120.885 120.500 0.000 0.000 2.062 141 R HA 0.033 4.374 4.340 0.000 0.000 0.229 141 R C 2.648 178.948 176.300 0.000 0.000 1.128 141 R CA 2.031 58.131 56.100 0.000 0.000 0.960 141 R CB -1.366 28.934 30.300 0.000 0.000 0.855 141 R HN 0.762 nan 8.270 nan 0.000 0.432 142 E N 0.302 120.503 120.200 0.000 0.000 2.150 142 E HA -0.118 4.232 4.350 0.000 0.000 0.193 142 E C 1.778 178.378 176.600 0.000 0.000 0.985 142 E CA 1.667 58.067 56.400 0.000 0.000 0.814 142 E CB -1.011 28.689 29.700 0.000 0.000 0.752 142 E HN 0.786 nan 8.360 nan 0.000 0.466 143 N N -0.479 118.221 118.700 -0.000 0.000 2.171 143 N HA -0.101 4.639 4.740 0.000 0.000 0.184 143 N C 2.016 177.526 175.510 -0.000 0.000 1.021 143 N CA 1.246 54.296 53.050 -0.000 0.000 0.854 143 N CB 0.008 38.495 38.487 -0.000 0.000 0.994 143 N HN 0.562 nan 8.380 nan 0.000 0.426 144 E N 0.239 120.439 120.200 0.000 0.000 2.072 144 E HA -0.176 4.175 4.350 0.000 0.000 0.191 144 E C 1.886 178.486 176.600 0.000 0.000 0.985 144 E CA 0.762 57.162 56.400 0.000 0.000 0.801 144 E CB 0.043 29.743 29.700 0.000 0.000 0.750 144 E HN 0.368 nan 8.360 nan 0.000 0.452 145 M N 0.679 120.279 119.600 0.000 0.000 2.080 145 M HA -0.239 4.242 4.480 0.000 0.000 0.260 145 M C 2.399 178.699 176.300 0.000 0.000 1.068 145 M CA 2.456 57.756 55.300 0.000 0.000 1.109 145 M CB -0.681 31.919 32.600 0.000 0.000 1.342 145 M HN 0.277 nan 8.290 nan 0.000 0.405 146 D N -0.777 119.623 120.400 0.000 0.000 2.117 146 D HA -0.151 4.489 4.640 0.000 0.000 0.198 146 D C 1.798 178.098 176.300 -0.000 0.000 0.982 146 D CA 1.660 55.660 54.000 0.000 0.000 0.828 146 D CB -0.719 40.081 40.800 -0.000 0.000 0.967 146 D HN 0.424 nan 8.370 nan 0.000 0.464 147 E N 0.282 120.482 120.200 -0.000 0.000 2.106 147 E HA -0.131 4.219 4.350 0.000 0.000 0.192 147 E C 2.248 178.848 176.600 0.000 0.000 0.984 147 E CA 0.924 57.324 56.400 -0.000 0.000 0.806 147 E CB -0.408 29.292 29.700 -0.000 0.000 0.750 147 E HN 0.608 nan 8.360 nan 0.000 0.458 148 N N 0.365 119.066 118.700 0.000 0.000 2.120 148 N HA -0.051 4.689 4.740 0.000 0.000 0.188 148 N C 1.888 177.399 175.510 0.001 0.000 1.024 148 N CA 1.138 54.188 53.050 0.001 0.000 0.852 148 N CB -0.403 38.085 38.487 0.001 0.000 1.003 148 N HN 0.282 nan 8.380 nan 0.000 0.424 149 L N 1.012 122.236 121.223 0.001 0.000 2.141 149 L HA -0.109 4.231 4.340 0.000 0.000 0.209 149 L C 2.711 179.581 176.870 0.001 0.000 1.094 149 L CA 1.543 56.384 54.840 0.001 0.000 0.763 149 L CB -0.714 41.345 42.059 0.001 0.000 0.908 149 L HN 0.293 nan 8.230 nan 0.000 0.437 150 E N -0.044 120.156 120.200 0.000 0.000 2.072 150 E HA -0.258 4.092 4.350 0.000 0.000 0.191 150 E C 2.015 178.615 176.600 -0.000 0.000 0.985 150 E CA 1.296 57.696 56.400 -0.000 0.000 0.801 150 E CB -0.603 29.097 29.700 -0.001 0.000 0.750 150 E HN 0.590 nan 8.360 nan 0.000 0.452 151 Q N -0.300 119.500 119.800 0.000 0.000 2.084 151 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 151 Q C 2.539 178.540 176.000 0.002 0.000 0.978 151 Q CA 1.638 57.441 55.803 0.001 0.000 0.844 151 Q CB -0.257 28.482 28.738 0.001 0.000 0.898 151 Q HN 0.490 nan 8.270 nan 0.000 0.426 152 V N 0.126 120.041 119.914 0.002 0.000 2.261 152 V HA -0.280 3.840 4.120 0.000 0.000 0.246 152 V C 2.351 178.447 176.094 0.003 0.000 1.047 152 V CA 1.964 64.266 62.300 0.003 0.000 1.015 152 V CB -0.685 31.140 31.823 0.003 0.000 0.642 152 V HN 0.355 nan 8.190 nan 0.000 0.446 153 S N 0.147 115.848 115.700 0.002 0.000 2.365 153 S HA -0.192 4.278 4.470 0.000 0.000 0.225 153 S C 2.083 176.685 174.600 0.002 0.000 1.039 153 S CA 1.965 60.166 58.200 0.002 0.000 1.033 153 S CB -0.776 62.424 63.200 0.001 0.000 0.887 153 S HN 0.674 nan 8.310 nan 0.000 0.447 154 G N 1.201 110.001 108.800 0.001 0.000 2.446 154 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 154 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 154 G C 1.412 176.313 174.900 0.002 0.000 1.168 154 G CA 1.035 46.134 45.100 -0.001 0.000 0.771 154 G HN 0.583 nan 8.290 nan 0.000 0.551 155 I N 0.479 121.052 120.570 0.005 0.000 2.315 155 I HA -0.091 4.079 4.170 0.000 0.000 0.248 155 I C 2.608 178.733 176.117 0.013 0.000 1.117 155 I CA 0.567 61.873 61.300 0.009 0.000 1.404 155 I CB -0.145 37.859 38.000 0.008 0.000 1.071 155 I HN 0.144 nan 8.210 nan 0.000 0.419 156 I N 0.737 121.314 120.570 0.011 0.000 2.264 156 I HA -0.245 3.925 4.170 0.000 0.000 0.248 156 I C 2.656 178.784 176.117 0.020 0.000 1.111 156 I CA 1.607 62.915 61.300 0.014 0.000 1.382 156 I CB -0.832 37.174 38.000 0.010 0.000 1.060 156 I HN 0.287 nan 8.210 nan 0.000 0.418 157 G N 0.775 109.585 108.800 0.015 0.000 2.440 157 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 157 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 157 G C 1.477 176.398 174.900 0.034 0.000 1.154 157 G CA 0.761 45.871 45.100 0.017 0.000 0.767 157 G HN 0.329 nan 8.290 nan 0.000 0.552 158 N N 0.452 119.172 118.700 0.032 0.000 2.084 158 N HA -0.042 4.698 4.740 0.000 0.000 0.190 158 N C 2.370 177.930 175.510 0.083 0.000 1.030 158 N CA 0.901 53.987 53.050 0.060 0.000 0.849 158 N CB -0.271 38.240 38.487 0.040 0.000 1.012 158 N HN 0.281 nan 8.380 nan 0.000 0.423 159 L N 0.986 122.239 121.223 0.050 0.000 2.042 159 L HA -0.146 4.194 4.340 0.000 0.000 0.210 159 L C 2.725 179.621 176.870 0.044 0.000 1.076 159 L CA 0.970 55.833 54.840 0.038 0.000 0.749 159 L CB -0.419 41.655 42.059 0.024 0.000 0.893 159 L HN 0.166 nan 8.230 nan 0.000 0.432 160 R N -0.146 120.386 120.500 0.053 0.000 2.091 160 R HA -0.242 4.098 4.340 0.000 0.000 0.238 160 R C 2.306 178.656 176.300 0.084 0.000 1.136 160 R CA 2.016 58.149 56.100 0.055 0.000 0.959 160 R CB -0.536 29.796 30.300 0.052 0.000 0.856 160 R HN 0.385 nan 8.270 nan 0.000 0.437 161 H N 0.331 119.401 119.070 -0.000 0.000 2.353 161 H HA -0.013 4.543 4.556 -0.000 0.000 0.300 161 H C 2.133 177.461 175.328 -0.000 0.000 1.090 161 H CA 2.334 58.382 56.048 -0.000 0.000 1.327 161 H CB -0.155 29.607 29.762 -0.000 0.000 1.383 161 H HN 0.134 nan 8.280 nan 0.000 0.508 162 M N -0.811 118.785 119.600 -0.007 0.000 2.132 162 M HA -0.098 4.382 4.480 0.000 0.000 0.263 162 M C 2.599 178.861 176.300 -0.063 0.000 1.065 162 M CA 1.372 56.635 55.300 -0.061 0.000 1.122 162 M CB -0.196 32.399 32.600 -0.007 0.000 1.365 162 M HN 0.427 nan 8.290 nan 0.000 0.411 163 A N 0.600 123.402 122.820 -0.030 0.000 1.933 163 A HA -0.111 4.209 4.320 0.000 0.000 0.218 163 A C 2.095 179.655 177.584 -0.040 0.000 1.175 163 A CA 1.281 53.303 52.037 -0.025 0.000 0.628 163 A CB -0.857 18.140 19.000 -0.006 0.000 0.814 163 A HN 0.444 nan 8.150 nan 0.000 0.444 164 L N -0.537 120.653 121.223 -0.055 0.000 2.017 164 L HA -0.189 4.151 4.340 0.000 0.000 0.208 164 L C 2.080 178.895 176.870 -0.093 0.000 1.073 164 L CA 1.540 56.341 54.840 -0.064 0.000 0.745 164 L CB -0.712 41.313 42.059 -0.057 0.000 0.894 164 L HN 0.287 nan 8.230 nan 0.000 0.432 165 D N -0.313 119.995 120.400 -0.153 0.000 2.144 165 D HA -0.161 4.480 4.640 0.000 0.000 0.200 165 D C 2.324 178.577 176.300 -0.079 0.000 0.978 165 D CA 1.228 55.146 54.000 -0.138 0.000 0.833 165 D CB -0.079 40.607 40.800 -0.189 0.000 0.961 165 D HN 0.287 nan 8.370 nan 0.000 0.470 166 M N 0.320 119.880 119.600 -0.066 0.000 2.086 166 M HA -0.073 4.407 4.480 0.000 0.000 0.261 166 M C 2.348 178.629 176.300 -0.032 0.000 1.067 166 M CA 1.808 57.083 55.300 -0.041 0.000 1.116 166 M CB -0.519 32.062 32.600 -0.032 0.000 1.348 166 M HN 0.042 nan 8.290 nan 0.000 0.407 167 G N 0.405 109.186 108.800 -0.032 0.000 2.440 167 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 167 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 167 G C 1.297 176.183 174.900 -0.023 0.000 1.154 167 G CA 1.119 46.205 45.100 -0.023 0.000 0.767 167 G HN 0.375 nan 8.290 nan 0.000 0.552 168 N N 0.615 119.297 118.700 -0.030 0.000 2.084 168 N HA -0.084 4.656 4.740 0.000 0.000 0.190 168 N C 2.104 177.601 175.510 -0.022 0.000 1.030 168 N CA 1.416 54.451 53.050 -0.025 0.000 0.849 168 N CB -0.367 38.101 38.487 -0.032 0.000 1.012 168 N HN 0.366 nan 8.380 nan 0.000 0.423 169 E N 1.077 121.261 120.200 -0.026 0.000 2.072 169 E HA 0.009 4.359 4.350 0.000 0.000 0.191 169 E C 1.976 178.566 176.600 -0.016 0.000 0.985 169 E CA 0.787 57.174 56.400 -0.021 0.000 0.801 169 E CB -0.283 29.403 29.700 -0.024 0.000 0.750 169 E HN 0.352 nan 8.360 nan 0.000 0.452 170 I N 0.783 121.343 120.570 -0.016 0.000 2.252 170 I HA -0.226 3.944 4.170 0.000 0.000 0.245 170 I C 1.695 177.805 176.117 -0.010 0.000 1.102 170 I CA 1.205 62.498 61.300 -0.012 0.000 1.385 170 I CB -0.271 37.722 38.000 -0.012 0.000 1.064 170 I HN 0.083 nan 8.210 nan 0.000 0.414 171 D N 0.479 120.873 120.400 -0.011 0.000 2.117 171 D HA -0.145 4.495 4.640 0.000 0.000 0.197 171 D C 2.250 178.546 176.300 -0.008 0.000 0.987 171 D CA 1.590 55.584 54.000 -0.009 0.000 0.829 171 D CB -0.353 40.442 40.800 -0.009 0.000 0.961 171 D HN 0.244 nan 8.370 nan 0.000 0.460 172 T N 0.792 115.340 114.554 -0.009 0.000 2.821 172 T HA -0.120 4.230 4.350 0.000 0.000 0.267 172 T C 1.949 176.645 174.700 -0.007 0.000 1.046 172 T CA 0.935 63.030 62.100 -0.008 0.000 1.139 172 T CB -0.097 68.766 68.868 -0.009 0.000 0.871 172 T HN 0.235 nan 8.240 nan 0.000 0.454 173 Q N 0.587 120.382 119.800 -0.007 0.000 2.167 173 Q HA -0.042 4.299 4.340 0.000 0.000 0.202 173 Q C 2.260 178.257 176.000 -0.005 0.000 0.970 173 Q CA 0.811 56.610 55.803 -0.006 0.000 0.855 173 Q CB -0.096 28.638 28.738 -0.007 0.000 0.911 173 Q HN 0.375 nan 8.270 nan 0.000 0.438 174 N N 0.552 119.249 118.700 -0.006 0.000 2.120 174 N HA -0.109 4.631 4.740 0.000 0.000 0.188 174 N C 1.581 177.088 175.510 -0.004 0.000 1.024 174 N CA 1.011 54.058 53.050 -0.005 0.000 0.852 174 N CB -0.080 38.404 38.487 -0.005 0.000 1.003 174 N HN 0.185 nan 8.380 nan 0.000 0.424 175 R N 0.770 121.267 120.500 -0.004 0.000 2.081 175 R HA -0.126 4.214 4.340 0.000 0.000 0.235 175 R C 2.102 178.400 176.300 -0.003 0.000 1.131 175 R CA 0.949 57.047 56.100 -0.003 0.000 0.960 175 R CB -0.415 29.883 30.300 -0.003 0.000 0.856 175 R HN 0.481 nan 8.270 nan 0.000 0.436 176 Q N 0.998 120.796 119.800 -0.004 0.000 2.084 176 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 176 Q C 2.104 178.102 176.000 -0.003 0.000 0.978 176 Q CA 1.298 57.099 55.803 -0.003 0.000 0.844 176 Q CB -0.060 28.676 28.738 -0.004 0.000 0.898 176 Q HN 0.310 nan 8.270 nan 0.000 0.426 177 I N 1.307 121.875 120.570 -0.003 0.000 2.208 177 I HA -0.294 3.877 4.170 0.000 0.000 0.245 177 I C 1.726 177.842 176.117 -0.002 0.000 1.097 177 I CA 1.202 62.501 61.300 -0.003 0.000 1.363 177 I CB -0.301 37.697 38.000 -0.003 0.000 1.051 177 I HN 0.238 nan 8.210 nan 0.000 0.413 178 D N 0.771 121.170 120.400 -0.002 0.000 2.104 178 D HA -0.167 4.473 4.640 0.000 0.000 0.194 178 D C 2.346 178.645 176.300 -0.002 0.000 0.994 178 D CA 1.246 55.245 54.000 -0.002 0.000 0.830 178 D CB -0.263 40.535 40.800 -0.002 0.000 0.959 178 D HN 0.311 nan 8.370 nan 0.000 0.452 179 R N 0.199 120.698 120.500 -0.002 0.000 2.073 179 R HA -0.049 4.292 4.340 0.000 0.000 0.234 179 R C 2.636 178.935 176.300 -0.002 0.000 1.134 179 R CA 0.727 56.826 56.100 -0.002 0.000 0.952 179 R CB -0.402 29.897 30.300 -0.002 0.000 0.850 179 R HN 0.256 nan 8.270 nan 0.000 0.433 180 I N 0.719 121.288 120.570 -0.002 0.000 2.208 180 I HA -0.328 3.842 4.170 0.000 0.000 0.245 180 I C 2.567 178.683 176.117 -0.002 0.000 1.097 180 I CA 1.470 62.769 61.300 -0.002 0.000 1.363 180 I CB -0.224 37.775 38.000 -0.002 0.000 1.051 180 I HN 0.213 nan 8.210 nan 0.000 0.413 181 M N -0.096 119.503 119.600 -0.002 0.000 2.117 181 M HA -0.227 4.253 4.480 0.000 0.000 0.262 181 M C 2.192 178.491 176.300 -0.001 0.000 1.065 181 M CA 1.837 57.136 55.300 -0.001 0.000 1.114 181 M CB -0.427 32.172 32.600 -0.002 0.000 1.361 181 M HN 0.212 nan 8.290 nan 0.000 0.408 182 E N 0.204 120.404 120.200 -0.001 0.000 2.077 182 E HA -0.188 4.162 4.350 0.000 0.000 0.193 182 E C 1.954 178.553 176.600 -0.001 0.000 0.989 182 E CA 1.112 57.512 56.400 -0.001 0.000 0.800 182 E CB -0.038 29.662 29.700 -0.001 0.000 0.746 182 E HN 0.489 nan 8.360 nan 0.000 0.452 183 K N 0.609 121.008 120.400 -0.001 0.000 2.097 183 K HA -0.092 4.229 4.320 0.000 0.000 0.205 183 K C 2.204 178.803 176.600 -0.001 0.000 1.050 183 K CA 0.981 57.268 56.287 -0.001 0.000 0.938 183 K CB -0.120 32.379 32.500 -0.001 0.000 0.718 183 K HN 0.038 nan 8.250 nan 0.000 0.442 184 A N 2.107 124.926 122.820 -0.001 0.000 1.883 184 A HA -0.236 4.085 4.320 0.000 0.000 0.217 184 A C 1.653 179.236 177.584 -0.001 0.000 1.186 184 A CA 2.080 54.116 52.037 -0.001 0.000 0.624 184 A CB -0.474 18.525 19.000 -0.001 0.000 0.822 184 A HN 0.181 nan 8.150 nan 0.000 0.444 185 D N -0.830 119.569 120.400 -0.001 0.000 2.117 185 D HA -0.082 4.558 4.640 0.000 0.000 0.198 185 D C 2.280 178.580 176.300 -0.001 0.000 0.982 185 D CA 1.461 55.461 54.000 -0.001 0.000 0.828 185 D CB -0.473 40.326 40.800 -0.001 0.000 0.967 185 D HN 0.388 nan 8.370 nan 0.000 0.464 186 S N 0.482 116.181 115.700 -0.001 0.000 2.359 186 S HA -0.183 4.288 4.470 0.000 0.000 0.224 186 S C 1.764 176.364 174.600 -0.001 0.000 1.035 186 S CA 1.257 59.457 58.200 -0.001 0.000 1.018 186 S CB -0.150 63.050 63.200 -0.001 0.000 0.876 186 S HN 0.108 nan 8.310 nan 0.000 0.448 187 N N 1.484 120.184 118.700 -0.001 0.000 2.069 187 N HA -0.110 4.630 4.740 0.000 0.000 0.191 187 N C 1.727 177.237 175.510 -0.001 0.000 1.031 187 N CA 1.252 54.301 53.050 -0.001 0.000 0.852 187 N CB -0.528 37.959 38.487 -0.001 0.000 1.018 187 N HN 0.542 nan 8.380 nan 0.000 0.423 188 K N 0.404 120.803 120.400 -0.001 0.000 2.063 188 K HA -0.093 4.228 4.320 0.000 0.000 0.208 188 K C 1.663 178.262 176.600 -0.001 0.000 1.048 188 K CA 1.488 57.774 56.287 -0.001 0.000 0.928 188 K CB -0.141 32.359 32.500 -0.001 0.000 0.713 188 K HN 0.103 nan 8.250 nan 0.000 0.442 189 T N 0.636 115.190 114.554 -0.001 0.000 2.684 189 T HA -0.160 4.191 4.350 0.000 0.000 0.267 189 T C 1.888 176.588 174.700 -0.000 0.000 1.036 189 T CA 1.524 63.624 62.100 -0.001 0.000 1.148 189 T CB -0.201 68.667 68.868 -0.001 0.000 0.863 189 T HN 0.333 nan 8.240 nan 0.000 0.436 190 R N 0.265 120.765 120.500 -0.000 0.000 2.081 190 R HA -0.000 4.340 4.340 0.000 0.000 0.235 190 R C 2.410 178.710 176.300 -0.000 0.000 1.131 190 R CA 1.240 57.340 56.100 -0.000 0.000 0.960 190 R CB -0.387 29.912 30.300 -0.000 0.000 0.856 190 R HN 0.402 nan 8.270 nan 0.000 0.436 191 I N 0.786 121.355 120.570 -0.000 0.000 2.179 191 I HA -0.287 3.884 4.170 0.000 0.000 0.242 191 I C 1.661 177.778 176.117 -0.000 0.000 1.088 191 I CA 1.318 62.618 61.300 -0.000 0.000 1.357 191 I CB -0.329 37.671 38.000 -0.000 0.000 1.051 191 I HN 0.171 nan 8.210 nan 0.000 0.409 192 D N 0.728 121.128 120.400 -0.000 0.000 2.149 192 D HA -0.180 4.460 4.640 0.000 0.000 0.198 192 D C 2.118 178.418 176.300 -0.000 0.000 0.990 192 D CA 1.251 55.251 54.000 -0.000 0.000 0.839 192 D CB -0.169 40.630 40.800 -0.000 0.000 0.948 192 D HN 0.445 nan 8.370 nan 0.000 0.460 193 E N 0.332 120.532 120.200 -0.000 0.000 2.107 193 E HA -0.030 4.320 4.350 0.000 0.000 0.191 193 E C 2.091 178.691 176.600 -0.000 0.000 0.982 193 E CA 0.745 57.145 56.400 -0.000 0.000 0.809 193 E CB 0.025 29.725 29.700 -0.000 0.000 0.756 193 E HN 0.167 nan 8.360 nan 0.000 0.459 194 A N 1.672 124.492 122.820 -0.000 0.000 1.930 194 A HA -0.194 4.126 4.320 0.000 0.000 0.217 194 A C 1.952 179.535 177.584 -0.000 0.000 1.175 194 A CA 1.450 53.487 52.037 -0.000 0.000 0.627 194 A CB -0.475 18.524 19.000 -0.000 0.000 0.815 194 A HN 0.121 nan 8.150 nan 0.000 0.443 195 N N -0.520 118.179 118.700 -0.000 0.000 2.381 195 N HA -0.101 4.639 4.740 0.000 0.000 0.182 195 N C 1.916 177.426 175.510 -0.000 0.000 1.025 195 N CA 1.771 54.821 53.050 -0.000 0.000 0.888 195 N CB -0.297 38.190 38.487 -0.000 0.000 0.965 195 N HN 0.575 nan 8.380 nan 0.000 0.438 196 Q N 0.399 120.199 119.800 -0.000 0.000 2.212 196 Q HA 0.071 4.412 4.340 0.000 0.000 0.199 196 Q C 2.163 178.163 176.000 -0.000 0.000 0.950 196 Q CA 1.100 56.903 55.803 -0.000 0.000 0.863 196 Q CB -0.623 28.115 28.738 -0.000 0.000 0.944 196 Q HN 0.478 nan 8.270 nan 0.000 0.465 197 R N 0.155 120.655 120.500 -0.000 0.000 2.120 197 R HA 0.070 4.410 4.340 0.000 0.000 0.234 197 R C 2.403 178.703 176.300 -0.000 0.000 1.123 197 R CA 1.280 57.380 56.100 -0.000 0.000 0.975 197 R CB -0.161 30.139 30.300 -0.000 0.000 0.866 197 R HN 0.512 nan 8.270 nan 0.000 0.446 198 A N -0.021 122.799 122.820 -0.000 0.000 2.195 198 A HA 0.110 4.430 4.320 0.000 0.000 0.210 198 A C 0.808 178.392 177.584 -0.000 0.000 1.165 198 A CA 0.424 52.461 52.037 -0.000 0.000 0.806 198 A CB 0.284 19.284 19.000 -0.000 0.000 0.847 198 A HN 0.109 nan 8.150 nan 0.000 0.482 199 T N 0.000 114.554 114.554 -0.000 0.000 0.000 199 T HA 0.000 4.350 4.350 0.000 0.000 0.000 199 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 199 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 199 T HN 0.000 nan 8.240 nan 0.000 0.000