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_H DATA FIRST_RESID 139 DATA SEQUENCE HMARENEMDE 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 139 H HA 0.000 nan 4.556 nan 0.000 0.296 139 H C 0.000 175.328 175.328 0.000 0.000 0.993 139 H CA 0.000 56.048 56.048 0.000 0.000 1.023 139 H CB 0.000 29.762 29.762 0.000 0.000 1.292 140 M N 2.553 122.063 119.600 -0.150 0.000 2.349 140 M HA 0.352 4.832 4.480 -0.000 0.000 0.266 140 M C 2.185 178.469 176.300 -0.026 0.000 1.076 140 M CA 1.721 56.986 55.300 -0.060 0.000 1.126 140 M CB -0.032 32.503 32.600 -0.109 0.000 1.392 140 M HN 0.375 nan 8.290 nan 0.000 0.440 141 A N -0.379 122.419 122.820 -0.036 0.000 2.030 141 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 141 A C 2.141 179.728 177.584 0.005 0.000 1.164 141 A CA 1.066 53.094 52.037 -0.016 0.000 0.697 141 A CB -0.581 18.405 19.000 -0.023 0.000 0.827 141 A HN 0.570 nan 8.150 nan 0.000 0.457 142 R N 0.432 120.945 120.500 0.022 0.000 2.083 142 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 142 R C 2.062 178.381 176.300 0.033 0.000 1.137 142 R CA 2.038 58.160 56.100 0.037 0.000 0.951 142 R CB -0.417 29.923 30.300 0.067 0.000 0.851 142 R HN 0.610 nan 8.270 nan 0.000 0.434 143 E N 0.157 120.381 120.200 0.039 0.000 2.051 143 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 143 E C 1.607 178.218 176.600 0.018 0.000 0.991 143 E CA 1.373 57.791 56.400 0.030 0.000 0.799 143 E CB -0.229 29.493 29.700 0.036 0.000 0.748 143 E HN 0.342 nan 8.360 nan 0.000 0.449 144 N N 1.009 119.716 118.700 0.013 0.000 2.205 144 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 144 N C 1.621 177.134 175.510 0.006 0.000 1.015 144 N CA 1.402 54.455 53.050 0.006 0.000 0.862 144 N CB -0.083 38.404 38.487 -0.000 0.000 0.986 144 N HN 0.389 nan 8.380 nan 0.000 0.429 145 E N 0.057 120.261 120.200 0.008 0.000 2.042 145 E HA -0.126 4.224 4.350 -0.000 0.000 0.189 145 E C 1.916 178.521 176.600 0.008 0.000 0.974 145 E CA 0.902 57.306 56.400 0.007 0.000 0.806 145 E CB -0.126 29.578 29.700 0.008 0.000 0.769 145 E HN 0.500 nan 8.360 nan 0.000 0.451 146 M N -0.031 119.575 119.600 0.011 0.000 2.706 146 M HA -0.041 4.439 4.480 -0.000 0.000 0.251 146 M C 0.196 176.501 176.300 0.009 0.000 1.070 146 M CA 1.386 56.693 55.300 0.010 0.000 1.073 146 M CB 0.267 32.875 32.600 0.013 0.000 1.449 146 M HN -0.091 nan 8.290 nan 0.000 0.531 147 D N 0.669 121.074 120.400 0.009 0.000 2.394 147 D HA -0.050 4.590 4.640 -0.000 0.000 0.226 147 D C 1.763 178.067 176.300 0.006 0.000 0.990 147 D CA 0.716 54.720 54.000 0.007 0.000 0.902 147 D CB -0.218 40.587 40.800 0.007 0.000 1.038 147 D HN 0.624 nan 8.370 nan 0.000 0.499 148 E N 1.214 121.418 120.200 0.005 0.000 2.160 148 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 148 E C 1.420 178.023 176.600 0.004 0.000 0.991 148 E CA 1.346 57.748 56.400 0.004 0.000 0.810 148 E CB 0.196 29.898 29.700 0.003 0.000 0.742 148 E HN 0.190 nan 8.360 nan 0.000 0.466 149 N N -0.004 118.699 118.700 0.005 0.000 2.388 149 N HA -0.105 4.635 4.740 -0.000 0.000 0.176 149 N C 1.646 177.159 175.510 0.005 0.000 1.062 149 N CA 0.203 53.256 53.050 0.004 0.000 0.895 149 N CB -0.386 38.103 38.487 0.004 0.000 1.018 149 N HN 0.140 nan 8.380 nan 0.000 0.456 150 L N 1.060 122.286 121.223 0.005 0.000 2.362 150 L HA 0.063 4.403 4.340 -0.000 0.000 0.219 150 L C 2.021 178.894 176.870 0.006 0.000 1.134 150 L CA 1.428 56.271 54.840 0.006 0.000 0.807 150 L CB -0.924 41.138 42.059 0.006 0.000 0.927 150 L HN 0.197 nan 8.230 nan 0.000 0.447 151 E N -0.553 119.650 120.200 0.005 0.000 2.047 151 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 151 E C 2.122 178.725 176.600 0.005 0.000 0.987 151 E CA 1.487 57.890 56.400 0.005 0.000 0.799 151 E CB -0.171 29.532 29.700 0.005 0.000 0.752 151 E HN 0.611 nan 8.360 nan 0.000 0.449 152 Q N -0.205 119.598 119.800 0.005 0.000 2.030 152 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 152 Q C 2.302 178.306 176.000 0.006 0.000 0.986 152 Q CA 2.026 57.832 55.803 0.005 0.000 0.843 152 Q CB -0.272 28.469 28.738 0.004 0.000 0.904 152 Q HN 0.215 nan 8.270 nan 0.000 0.420 153 V N 0.614 120.532 119.914 0.005 0.000 2.277 153 V HA -0.366 3.754 4.120 -0.000 0.000 0.255 153 V C 2.354 178.452 176.094 0.007 0.000 1.074 153 V CA 2.131 64.435 62.300 0.006 0.000 1.058 153 V CB -0.981 30.845 31.823 0.006 0.000 0.656 153 V HN 0.409 nan 8.190 nan 0.000 0.449 154 S N 0.037 115.742 115.700 0.007 0.000 2.354 154 S HA -0.157 4.313 4.470 -0.000 0.000 0.219 154 S C 2.154 176.760 174.600 0.011 0.000 1.035 154 S CA 1.966 60.171 58.200 0.009 0.000 1.037 154 S CB -0.991 62.214 63.200 0.008 0.000 0.956 154 S HN 0.667 nan 8.310 nan 0.000 0.428 155 G N 2.007 110.813 108.800 0.010 0.000 2.649 155 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 155 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 155 G C 1.408 176.316 174.900 0.014 0.000 1.189 155 G CA 1.451 46.559 45.100 0.012 0.000 0.777 155 G HN 0.632 nan 8.290 nan 0.000 0.602 156 I N 0.566 121.142 120.570 0.010 0.000 2.286 156 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 156 I C 2.629 178.755 176.117 0.015 0.000 1.115 156 I CA 0.732 62.038 61.300 0.010 0.000 1.392 156 I CB -0.309 37.695 38.000 0.006 0.000 1.065 156 I HN 0.169 nan 8.210 nan 0.000 0.418 157 I N 1.204 121.783 120.570 0.015 0.000 2.361 157 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 157 I C 2.701 178.833 176.117 0.026 0.000 1.133 157 I CA 1.403 62.714 61.300 0.018 0.000 1.413 157 I CB -0.842 37.166 38.000 0.014 0.000 1.073 157 I HN 0.272 nan 8.210 nan 0.000 0.424 158 G N 1.207 110.024 108.800 0.028 0.000 2.442 158 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 158 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 158 G C 1.425 176.365 174.900 0.068 0.000 1.141 158 G CA 0.776 45.901 45.100 0.041 0.000 0.763 158 G HN 0.327 nan 8.290 nan 0.000 0.554 159 N N 0.532 119.264 118.700 0.052 0.000 2.084 159 N HA -0.075 4.665 4.740 -0.000 0.000 0.190 159 N C 2.096 177.647 175.510 0.068 0.000 1.030 159 N CA 0.755 53.836 53.050 0.052 0.000 0.849 159 N CB -0.587 37.906 38.487 0.009 0.000 1.012 159 N HN 0.174 nan 8.380 nan 0.000 0.423 160 L N 1.526 122.776 121.223 0.045 0.000 2.012 160 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 160 L C 2.541 179.445 176.870 0.055 0.000 1.073 160 L CA 1.364 56.228 54.840 0.041 0.000 0.748 160 L CB -0.735 41.339 42.059 0.025 0.000 0.891 160 L HN 0.200 nan 8.230 nan 0.000 0.431 161 R N -1.473 119.060 120.500 0.055 0.000 2.094 161 R HA -0.256 4.084 4.340 -0.000 0.000 0.239 161 R C 2.509 178.853 176.300 0.072 0.000 1.137 161 R CA 1.779 57.906 56.100 0.045 0.000 0.943 161 R CB -0.534 29.782 30.300 0.027 0.000 0.850 161 R HN 0.424 nan 8.270 nan 0.000 0.433 162 H N 0.681 119.751 119.070 0.000 0.000 2.289 162 H HA -0.188 4.368 4.556 -0.000 0.000 0.294 162 H C 2.126 177.454 175.328 0.000 0.000 1.095 162 H CA 2.563 58.611 56.048 0.000 0.000 1.256 162 H CB -0.380 29.383 29.762 0.000 0.000 1.359 162 H HN 0.253 nan 8.280 nan 0.000 0.487 163 M N -0.238 119.487 119.600 0.209 0.000 2.065 163 M HA -0.194 4.286 4.480 -0.000 0.000 0.259 163 M C 2.751 179.101 176.300 0.083 0.000 1.071 163 M CA 1.917 57.285 55.300 0.114 0.000 1.109 163 M CB -0.358 32.271 32.600 0.049 0.000 1.313 163 M HN 0.354 nan 8.290 nan 0.000 0.408 164 A N 0.121 122.977 122.820 0.059 0.000 2.032 164 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 164 A C 2.055 179.656 177.584 0.030 0.000 1.165 164 A CA 1.461 53.520 52.037 0.035 0.000 0.645 164 A CB -1.007 18.008 19.000 0.025 0.000 0.807 164 A HN 0.504 nan 8.150 nan 0.000 0.453 165 L N -0.859 120.384 121.223 0.033 0.000 2.044 165 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 165 L C 2.107 178.992 176.870 0.025 0.000 1.075 165 L CA 1.461 56.308 54.840 0.010 0.000 0.747 165 L CB -0.726 41.314 42.059 -0.033 0.000 0.903 165 L HN 0.291 nan 8.230 nan 0.000 0.435 166 D N -0.114 120.323 120.400 0.061 0.000 2.097 166 D HA -0.226 4.414 4.640 -0.000 0.000 0.197 166 D C 2.116 178.439 176.300 0.038 0.000 0.984 166 D CA 1.152 55.188 54.000 0.059 0.000 0.826 166 D CB -0.240 40.615 40.800 0.093 0.000 0.973 166 D HN 0.202 nan 8.370 nan 0.000 0.460 167 M N 0.620 120.242 119.600 0.037 0.000 2.143 167 M HA -0.158 4.322 4.480 -0.000 0.000 0.258 167 M C 1.855 178.166 176.300 0.017 0.000 1.071 167 M CA 2.159 57.473 55.300 0.024 0.000 1.088 167 M CB -0.156 32.458 32.600 0.023 0.000 1.360 167 M HN 0.058 nan 8.290 nan 0.000 0.404 168 G N -0.092 108.718 108.800 0.017 0.000 2.404 168 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.213 168 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.213 168 G C 1.063 175.968 174.900 0.009 0.000 1.189 168 G CA 0.680 45.786 45.100 0.010 0.000 0.796 168 G HN 0.452 nan 8.290 nan 0.000 0.532 169 N N 0.624 119.330 118.700 0.010 0.000 2.348 169 N HA -0.064 4.675 4.740 -0.000 0.000 0.185 169 N C 1.944 177.460 175.510 0.010 0.000 1.019 169 N CA 1.197 54.251 53.050 0.008 0.000 0.880 169 N CB -0.090 38.402 38.487 0.008 0.000 0.965 169 N HN 0.439 nan 8.380 nan 0.000 0.437 170 E N 0.948 121.155 120.200 0.012 0.000 2.033 170 E HA 0.085 4.435 4.350 -0.000 0.000 0.189 170 E C 1.872 178.477 176.600 0.008 0.000 0.979 170 E CA 0.681 57.087 56.400 0.011 0.000 0.802 170 E CB -0.286 29.422 29.700 0.013 0.000 0.763 170 E HN 0.263 nan 8.360 nan 0.000 0.449 171 I N 1.289 121.863 120.570 0.008 0.000 2.335 171 I HA -0.260 3.909 4.170 -0.000 0.000 0.251 171 I C 1.415 177.535 176.117 0.005 0.000 1.129 171 I CA 1.322 62.626 61.300 0.006 0.000 1.402 171 I CB -0.361 37.643 38.000 0.006 0.000 1.069 171 I HN 0.138 nan 8.210 nan 0.000 0.424 172 D N 0.249 120.652 120.400 0.005 0.000 2.218 172 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 172 D C 2.139 178.441 176.300 0.003 0.000 0.976 172 D CA 1.272 55.274 54.000 0.003 0.000 0.853 172 D CB -0.091 40.710 40.800 0.003 0.000 0.939 172 D HN 0.285 nan 8.370 nan 0.000 0.481 173 T N -0.087 114.469 114.554 0.004 0.000 3.010 173 T HA 0.001 4.351 4.350 -0.000 0.000 0.252 173 T C 1.835 176.537 174.700 0.004 0.000 1.047 173 T CA 0.410 62.512 62.100 0.004 0.000 1.140 173 T CB 0.187 69.058 68.868 0.005 0.000 0.885 173 T HN 0.139 nan 8.240 nan 0.000 0.464 174 Q N 0.878 120.681 119.800 0.004 0.000 2.245 174 Q HA 0.033 4.373 4.340 -0.000 0.000 0.201 174 Q C 1.737 177.739 176.000 0.003 0.000 0.955 174 Q CA 0.774 56.579 55.803 0.003 0.000 0.870 174 Q CB -0.051 28.690 28.738 0.004 0.000 0.945 174 Q HN 0.340 nan 8.270 nan 0.000 0.461 175 N N 0.421 119.123 118.700 0.003 0.000 2.409 175 N HA -0.072 4.668 4.740 -0.000 0.000 0.179 175 N C 1.362 176.873 175.510 0.002 0.000 1.032 175 N CA 0.566 53.617 53.050 0.002 0.000 0.898 175 N CB 0.002 38.490 38.487 0.002 0.000 0.971 175 N HN 0.126 nan 8.380 nan 0.000 0.441 176 R N 0.549 121.050 120.500 0.002 0.000 2.073 176 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 176 R C 1.936 178.237 176.300 0.002 0.000 1.120 176 R CA 1.153 57.255 56.100 0.002 0.000 0.967 176 R CB 0.015 30.316 30.300 0.002 0.000 0.862 176 R HN 0.293 nan 8.270 nan 0.000 0.436 177 Q N 0.394 120.195 119.800 0.002 0.000 2.016 177 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 177 Q C 2.155 178.156 176.000 0.002 0.000 0.978 177 Q CA 1.712 57.516 55.803 0.002 0.000 0.833 177 Q CB -0.030 28.709 28.738 0.002 0.000 0.895 177 Q HN 0.371 nan 8.270 nan 0.000 0.427 178 I N 1.025 121.596 120.570 0.002 0.000 2.264 178 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 178 I C 1.493 177.610 176.117 0.001 0.000 1.111 178 I CA 1.231 62.532 61.300 0.001 0.000 1.382 178 I CB -0.322 37.679 38.000 0.002 0.000 1.060 178 I HN 0.230 nan 8.210 nan 0.000 0.418 179 D N 0.329 120.729 120.400 0.001 0.000 2.182 179 D HA -0.199 4.441 4.640 -0.000 0.000 0.201 179 D C 2.222 178.523 176.300 0.001 0.000 0.986 179 D CA 1.012 55.013 54.000 0.001 0.000 0.847 179 D CB -0.162 40.639 40.800 0.001 0.000 0.942 179 D HN 0.261 nan 8.370 nan 0.000 0.467 180 R N 0.225 120.726 120.500 0.001 0.000 2.062 180 R HA 0.060 4.400 4.340 -0.000 0.000 0.226 180 R C 2.259 178.560 176.300 0.001 0.000 1.125 180 R CA 0.529 56.629 56.100 0.001 0.000 0.966 180 R CB -0.219 30.081 30.300 0.001 0.000 0.861 180 R HN 0.116 nan 8.270 nan 0.000 0.433 181 I N 0.800 121.370 120.570 0.001 0.000 2.264 181 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 181 I C 2.258 178.376 176.117 0.001 0.000 1.111 181 I CA 1.414 62.714 61.300 0.001 0.000 1.382 181 I CB -0.115 37.886 38.000 0.001 0.000 1.060 181 I HN 0.350 nan 8.210 nan 0.000 0.418 182 M N -0.339 119.262 119.600 0.001 0.000 2.557 182 M HA -0.129 4.351 4.480 -0.000 0.000 0.259 182 M C 1.812 178.112 176.300 0.001 0.000 1.086 182 M CA 1.256 56.556 55.300 0.001 0.000 1.096 182 M CB -0.058 32.542 32.600 0.001 0.000 1.424 182 M HN 0.205 nan 8.290 nan 0.000 0.488 183 E N 0.056 120.257 120.200 0.001 0.000 2.075 183 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 183 E C 1.790 178.391 176.600 0.001 0.000 0.969 183 E CA 0.679 57.079 56.400 0.001 0.000 0.815 183 E CB 0.150 29.850 29.700 0.001 0.000 0.776 183 E HN 0.441 nan 8.360 nan 0.000 0.457 184 K N 0.968 121.368 120.400 0.001 0.000 2.097 184 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 184 K C 2.056 178.657 176.600 0.001 0.000 1.049 184 K CA 1.143 57.430 56.287 0.001 0.000 0.933 184 K CB -0.082 32.418 32.500 0.001 0.000 0.717 184 K HN 0.013 nan 8.250 nan 0.000 0.442 185 A N 1.234 124.054 122.820 0.001 0.000 2.119 185 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 185 A C 1.680 179.264 177.584 0.001 0.000 1.153 185 A CA 1.472 53.509 52.037 0.001 0.000 0.692 185 A CB -0.153 18.847 19.000 0.001 0.000 0.799 185 A HN 0.202 nan 8.150 nan 0.000 0.458 186 D N -0.984 119.416 120.400 0.001 0.000 2.201 186 D HA -0.072 4.568 4.640 -0.000 0.000 0.209 186 D C 2.153 178.453 176.300 0.000 0.000 0.961 186 D CA 1.425 55.425 54.000 0.000 0.000 0.861 186 D CB -0.025 40.776 40.800 0.000 0.000 0.997 186 D HN 0.274 nan 8.370 nan 0.000 0.486 187 S N -0.586 115.115 115.700 0.000 0.000 2.447 187 S HA -0.089 4.381 4.470 -0.000 0.000 0.233 187 S C 1.472 176.072 174.600 0.000 0.000 1.006 187 S CA 0.964 59.165 58.200 0.000 0.000 0.957 187 S CB -0.242 62.958 63.200 0.000 0.000 0.773 187 S HN 0.155 nan 8.310 nan 0.000 0.507 188 N N 0.895 119.595 118.700 0.000 0.000 2.392 188 N HA 0.141 4.881 4.740 -0.000 0.000 0.177 188 N C 1.422 176.932 175.510 0.000 0.000 1.066 188 N CA 0.397 53.448 53.050 0.000 0.000 0.895 188 N CB -0.098 38.389 38.487 0.000 0.000 0.988 188 N HN 0.483 nan 8.380 nan 0.000 0.457 189 K N 0.142 120.542 120.400 0.000 0.000 2.137 189 K HA 0.052 4.372 4.320 -0.000 0.000 0.202 189 K C 1.131 177.731 176.600 0.000 0.000 1.052 189 K CA 1.020 57.308 56.287 0.000 0.000 0.961 189 K CB 0.139 32.639 32.500 0.000 0.000 0.741 189 K HN -0.010 nan 8.250 nan 0.000 0.452 190 T N 0.664 115.218 114.554 0.000 0.000 2.867 190 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 190 T C 1.778 176.478 174.700 0.000 0.000 1.057 190 T CA 1.016 63.116 62.100 0.000 0.000 1.136 190 T CB -0.119 68.749 68.868 0.000 0.000 0.874 190 T HN 0.146 nan 8.240 nan 0.000 0.466 191 R N 0.706 121.206 120.500 0.000 0.000 2.115 191 R HA 0.172 4.512 4.340 -0.000 0.000 0.230 191 R C 2.074 178.374 176.300 0.000 0.000 1.111 191 R CA 1.103 57.203 56.100 0.000 0.000 0.976 191 R CB -0.478 29.823 30.300 0.000 0.000 0.870 191 R HN 0.434 nan 8.270 nan 0.000 0.445 192 I N -0.381 120.189 120.570 0.000 0.000 2.585 192 I HA -0.117 4.053 4.170 -0.000 0.000 0.254 192 I C 1.081 177.199 176.117 0.000 0.000 1.129 192 I CA 0.670 61.970 61.300 0.000 0.000 1.455 192 I CB -0.149 37.851 38.000 0.000 0.000 1.111 192 I HN 0.069 nan 8.210 nan 0.000 0.433 193 D N 0.911 121.311 120.400 0.000 0.000 2.182 193 D HA -0.238 4.402 4.640 -0.000 0.000 0.201 193 D C 1.928 178.228 176.300 0.000 0.000 0.986 193 D CA 1.208 55.208 54.000 0.000 0.000 0.847 193 D CB -0.064 40.736 40.800 0.000 0.000 0.942 193 D HN 0.439 nan 8.370 nan 0.000 0.467 194 E N 0.404 120.604 120.200 0.000 0.000 2.028 194 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 194 E C 1.971 178.571 176.600 0.000 0.000 0.984 194 E CA 0.943 57.343 56.400 0.000 0.000 0.800 194 E CB 0.002 29.702 29.700 0.000 0.000 0.758 194 E HN 0.128 nan 8.360 nan 0.000 0.448 195 A N 0.976 123.797 122.820 0.000 0.000 1.969 195 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 195 A C 1.948 179.532 177.584 0.000 0.000 1.169 195 A CA 1.564 53.601 52.037 0.000 0.000 0.635 195 A CB -0.705 18.295 19.000 0.000 0.000 0.810 195 A HN 0.343 nan 8.150 nan 0.000 0.445 196 N N -0.648 118.053 118.700 0.000 0.000 2.459 196 N HA -0.095 4.645 4.740 -0.000 0.000 0.181 196 N C 1.674 177.184 175.510 0.000 0.000 1.046 196 N CA 1.087 54.137 53.050 0.000 0.000 0.904 196 N CB -0.153 38.334 38.487 0.000 0.000 0.964 196 N HN 0.607 nan 8.380 nan 0.000 0.444 197 Q N -0.936 118.864 119.800 0.000 0.000 2.384 197 Q HA 0.203 4.543 4.340 -0.000 0.000 0.207 197 Q C 1.312 177.312 176.000 0.000 0.000 0.904 197 Q CA 0.027 55.830 55.803 0.000 0.000 0.933 197 Q CB 0.422 29.160 28.738 0.000 0.000 1.077 197 Q HN 0.290 nan 8.270 nan 0.000 0.522 198 R N -0.512 119.988 120.500 0.000 0.000 2.275 198 R HA 0.101 4.441 4.340 -0.000 0.000 0.199 198 R C 1.808 178.108 176.300 0.000 0.000 0.989 198 R CA 0.652 56.752 56.100 0.000 0.000 1.016 198 R CB 0.199 30.499 30.300 0.000 0.000 0.918 198 R HN 0.097 nan 8.270 nan 0.000 0.473 199 A N 0.650 123.470 122.820 0.000 0.000 1.968 199 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 199 A C 1.215 178.799 177.584 0.000 0.000 1.169 199 A CA 0.924 52.962 52.037 0.000 0.000 0.638 199 A CB -0.155 18.845 19.000 0.000 0.000 0.812 199 A HN 0.139 nan 8.150 nan 0.000 0.446 200 T N 0.000 114.554 114.554 0.000 0.000 0.000 200 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 200 T CA 0.000 62.100 62.100 0.000 0.000 0.000 200 T CB 0.000 68.868 68.868 0.000 0.000 0.000 200 T HN 0.000 nan 8.240 nan 0.000 0.000