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 1n7s_1_D DATA FIRST_RESID 139 DATA SEQUENCE GSARENEMDE NLEQVSGIIG NLRHMALDMG NEIDTQNRQI DRIMEKADSN DATA SEQUENCE KTRIDEANQR ATKMLG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 139 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 139 G C 0.000 174.900 174.900 -0.000 0.000 0.946 139 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 140 S N 1.575 117.275 115.700 -0.001 0.000 3.065 140 S HA 0.502 4.972 4.470 0.000 0.000 0.311 140 S C 1.294 175.894 174.600 -0.001 0.000 1.204 140 S CA 0.406 58.606 58.200 -0.001 0.000 1.040 140 S CB 1.077 64.277 63.200 -0.001 0.000 1.436 140 S HN 0.717 nan 8.310 nan 0.000 0.532 141 A N 3.904 126.724 122.820 -0.001 0.000 2.108 141 A HA 0.039 4.359 4.320 0.000 0.000 0.206 141 A C 2.273 179.857 177.584 -0.001 0.000 1.212 141 A CA -0.243 51.794 52.037 -0.001 0.000 0.843 141 A CB -0.012 18.988 19.000 -0.001 0.000 0.902 141 A HN 0.619 nan 8.150 nan 0.000 0.477 142 R N 1.774 122.274 120.500 -0.000 0.000 2.088 142 R HA -0.199 4.141 4.340 0.000 0.000 0.232 142 R C 1.473 177.773 176.300 -0.000 0.000 1.136 142 R CA 1.911 58.011 56.100 -0.000 0.000 0.926 142 R CB -1.267 29.033 30.300 -0.000 0.000 0.837 142 R HN 0.554 nan 8.270 nan 0.000 0.429 143 E N 1.245 121.445 120.200 -0.000 0.000 2.204 143 E HA -0.204 4.147 4.350 0.000 0.000 0.195 143 E C 1.594 178.194 176.600 -0.001 0.000 0.990 143 E CA 1.582 57.982 56.400 -0.001 0.000 0.821 143 E CB -0.774 28.925 29.700 -0.000 0.000 0.750 143 E HN 0.465 nan 8.360 nan 0.000 0.477 144 N N 1.554 120.253 118.700 -0.001 0.000 2.058 144 N HA -0.217 4.523 4.740 0.000 0.000 0.191 144 N C 1.915 177.424 175.510 -0.001 0.000 1.037 144 N CA 1.849 54.899 53.050 -0.001 0.000 0.848 144 N CB -0.160 38.326 38.487 -0.001 0.000 1.021 144 N HN 0.336 nan 8.380 nan 0.000 0.422 145 E N -0.376 119.823 120.200 -0.001 0.000 2.110 145 E HA -0.212 4.138 4.350 0.000 0.000 0.193 145 E C 2.010 178.610 176.600 -0.001 0.000 0.988 145 E CA 0.799 57.199 56.400 -0.001 0.000 0.804 145 E CB -0.134 29.566 29.700 -0.001 0.000 0.745 145 E HN 0.471 nan 8.360 nan 0.000 0.458 146 M N 0.707 120.307 119.600 -0.001 0.000 2.086 146 M HA -0.204 4.276 4.480 0.000 0.000 0.261 146 M C 1.827 178.126 176.300 -0.001 0.000 1.067 146 M CA 2.135 57.435 55.300 -0.001 0.000 1.116 146 M CB -0.107 32.493 32.600 -0.000 0.000 1.348 146 M HN 0.025 nan 8.290 nan 0.000 0.407 147 D N -0.208 120.191 120.400 -0.001 0.000 2.117 147 D HA -0.234 4.406 4.640 0.000 0.000 0.198 147 D C 1.864 178.163 176.300 -0.001 0.000 0.982 147 D CA 1.636 55.636 54.000 -0.001 0.000 0.828 147 D CB -0.045 40.755 40.800 -0.001 0.000 0.967 147 D HN 0.530 nan 8.370 nan 0.000 0.464 148 E N -0.536 119.663 120.200 -0.002 0.000 2.072 148 E HA -0.206 4.144 4.350 0.000 0.000 0.191 148 E C 1.696 178.295 176.600 -0.002 0.000 0.985 148 E CA 1.009 57.407 56.400 -0.002 0.000 0.801 148 E CB 0.003 29.702 29.700 -0.002 0.000 0.750 148 E HN 0.193 nan 8.360 nan 0.000 0.452 149 N N 0.676 119.376 118.700 -0.001 0.000 2.120 149 N HA -0.149 4.591 4.740 0.000 0.000 0.188 149 N C 1.973 177.483 175.510 -0.001 0.000 1.024 149 N CA 0.940 53.989 53.050 -0.001 0.000 0.852 149 N CB -0.316 38.170 38.487 -0.001 0.000 1.003 149 N HN 0.232 nan 8.380 nan 0.000 0.424 150 L N 0.972 122.195 121.223 -0.001 0.000 2.083 150 L HA -0.133 4.207 4.340 0.000 0.000 0.209 150 L C 2.406 179.275 176.870 -0.001 0.000 1.083 150 L CA 1.096 55.936 54.840 -0.001 0.000 0.752 150 L CB -0.331 41.727 42.059 -0.001 0.000 0.899 150 L HN 0.281 nan 8.230 nan 0.000 0.433 151 E N 0.013 120.212 120.200 -0.002 0.000 2.077 151 E HA -0.261 4.089 4.350 0.000 0.000 0.193 151 E C 2.150 178.748 176.600 -0.004 0.000 0.989 151 E CA 1.216 57.615 56.400 -0.003 0.000 0.800 151 E CB 0.055 29.753 29.700 -0.003 0.000 0.746 151 E HN 0.525 nan 8.360 nan 0.000 0.452 152 Q N 0.002 119.800 119.800 -0.003 0.000 2.084 152 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 152 Q C 2.386 178.384 176.000 -0.003 0.000 0.978 152 Q CA 1.616 57.417 55.803 -0.004 0.000 0.844 152 Q CB 0.023 28.759 28.738 -0.003 0.000 0.898 152 Q HN 0.206 nan 8.270 nan 0.000 0.426 153 V N 0.513 120.426 119.914 -0.002 0.000 2.287 153 V HA -0.294 3.826 4.120 0.000 0.000 0.248 153 V C 2.379 178.473 176.094 -0.000 0.000 1.053 153 V CA 1.998 64.298 62.300 -0.000 0.000 1.027 153 V CB -0.697 31.127 31.823 0.001 0.000 0.646 153 V HN 0.388 nan 8.190 nan 0.000 0.447 154 S N 0.223 115.923 115.700 -0.001 0.000 2.370 154 S HA -0.166 4.304 4.470 0.000 0.000 0.226 154 S C 2.059 176.658 174.600 -0.003 0.000 1.033 154 S CA 1.880 60.080 58.200 -0.001 0.000 1.011 154 S CB -0.650 62.549 63.200 -0.002 0.000 0.852 154 S HN 0.663 nan 8.310 nan 0.000 0.457 155 G N 1.233 110.030 108.800 -0.006 0.000 2.418 155 G HA2 -0.101 3.859 3.960 0.000 0.000 0.217 155 G HA3 -0.101 3.859 3.960 0.000 0.000 0.217 155 G C 1.413 176.307 174.900 -0.009 0.000 1.158 155 G CA 0.916 46.009 45.100 -0.011 0.000 0.771 155 G HN 0.584 nan 8.290 nan 0.000 0.545 156 I N 0.936 121.504 120.570 -0.005 0.000 2.315 156 I HA -0.112 4.058 4.170 0.000 0.000 0.248 156 I C 2.401 178.521 176.117 0.006 0.000 1.117 156 I CA 0.416 61.715 61.300 -0.000 0.000 1.404 156 I CB -0.103 37.898 38.000 0.002 0.000 1.071 156 I HN 0.075 nan 8.210 nan 0.000 0.419 157 I N 1.004 121.578 120.570 0.006 0.000 2.361 157 I HA -0.178 3.992 4.170 0.000 0.000 0.251 157 I C 2.656 178.783 176.117 0.017 0.000 1.133 157 I CA 1.551 62.857 61.300 0.011 0.000 1.413 157 I CB -1.925 36.081 38.000 0.009 0.000 1.073 157 I HN 0.241 nan 8.210 nan 0.000 0.424 158 G N 1.018 109.824 108.800 0.010 0.000 2.418 158 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 158 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 158 G C 1.530 176.446 174.900 0.027 0.000 1.158 158 G CA 0.657 45.764 45.100 0.011 0.000 0.771 158 G HN 0.409 nan 8.290 nan 0.000 0.545 159 N N 0.375 119.084 118.700 0.014 0.000 2.244 159 N HA -0.005 4.735 4.740 0.000 0.000 0.183 159 N C 2.297 177.858 175.510 0.086 0.000 1.016 159 N CA 0.559 53.632 53.050 0.037 0.000 0.866 159 N CB -0.098 38.394 38.487 0.008 0.000 0.980 159 N HN 0.326 nan 8.380 nan 0.000 0.430 160 L N 0.739 121.993 121.223 0.053 0.000 2.093 160 L HA -0.080 4.260 4.340 0.000 0.000 0.208 160 L C 2.816 179.719 176.870 0.055 0.000 1.085 160 L CA 0.726 55.594 54.840 0.047 0.000 0.755 160 L CB -0.430 41.646 42.059 0.028 0.000 0.904 160 L HN 0.191 nan 8.230 nan 0.000 0.435 161 R N -0.430 120.106 120.500 0.060 0.000 2.081 161 R HA -0.239 4.101 4.340 0.000 0.000 0.235 161 R C 2.394 178.743 176.300 0.082 0.000 1.131 161 R CA 1.773 57.907 56.100 0.057 0.000 0.960 161 R CB -0.294 30.038 30.300 0.053 0.000 0.856 161 R HN 0.332 nan 8.270 nan 0.000 0.436 162 H N 0.411 119.481 119.070 -0.000 0.000 2.290 162 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 162 H C 2.061 177.389 175.328 -0.000 0.000 1.087 162 H CA 2.686 58.734 56.048 -0.000 0.000 1.291 162 H CB -0.136 29.626 29.762 -0.000 0.000 1.369 162 H HN 0.152 nan 8.280 nan 0.000 0.492 163 M N -0.688 118.946 119.600 0.057 0.000 2.175 163 M HA -0.091 4.389 4.480 0.000 0.000 0.264 163 M C 2.626 178.907 176.300 -0.031 0.000 1.063 163 M CA 1.268 56.559 55.300 -0.014 0.000 1.119 163 M CB -0.178 32.441 32.600 0.032 0.000 1.377 163 M HN 0.457 nan 8.290 nan 0.000 0.415 164 A N 0.624 123.439 122.820 -0.008 0.000 1.933 164 A HA -0.114 4.206 4.320 0.000 0.000 0.218 164 A C 2.094 179.662 177.584 -0.027 0.000 1.175 164 A CA 1.330 53.361 52.037 -0.011 0.000 0.628 164 A CB -0.829 18.173 19.000 0.002 0.000 0.814 164 A HN 0.444 nan 8.150 nan 0.000 0.444 165 L N -0.716 120.483 121.223 -0.040 0.000 2.056 165 L HA -0.156 4.184 4.340 0.000 0.000 0.207 165 L C 2.136 178.963 176.870 -0.073 0.000 1.078 165 L CA 1.380 56.189 54.840 -0.050 0.000 0.749 165 L CB -0.575 41.453 42.059 -0.052 0.000 0.901 165 L HN 0.330 nan 8.230 nan 0.000 0.433 166 D N -0.258 120.072 120.400 -0.116 0.000 2.117 166 D HA -0.216 4.424 4.640 0.000 0.000 0.198 166 D C 2.196 178.457 176.300 -0.066 0.000 0.982 166 D CA 1.255 55.188 54.000 -0.112 0.000 0.828 166 D CB 0.001 40.701 40.800 -0.165 0.000 0.967 166 D HN 0.278 nan 8.370 nan 0.000 0.464 167 M N 0.626 120.194 119.600 -0.053 0.000 2.080 167 M HA -0.135 4.346 4.480 0.000 0.000 0.260 167 M C 2.117 178.401 176.300 -0.026 0.000 1.068 167 M CA 2.059 57.340 55.300 -0.032 0.000 1.109 167 M CB -0.268 32.319 32.600 -0.023 0.000 1.342 167 M HN -0.009 nan 8.290 nan 0.000 0.405 168 G N -0.340 108.444 108.800 -0.026 0.000 2.421 168 G HA2 -0.254 3.707 3.960 0.000 0.000 0.216 168 G HA3 -0.254 3.707 3.960 0.000 0.000 0.216 168 G C 1.059 175.946 174.900 -0.021 0.000 1.171 168 G CA 1.345 46.433 45.100 -0.020 0.000 0.775 168 G HN 0.498 nan 8.290 nan 0.000 0.543 169 N N 0.245 118.929 118.700 -0.027 0.000 2.120 169 N HA -0.064 4.676 4.740 0.000 0.000 0.188 169 N C 2.042 177.539 175.510 -0.022 0.000 1.024 169 N CA 1.384 54.419 53.050 -0.025 0.000 0.852 169 N CB -0.142 38.325 38.487 -0.032 0.000 1.003 169 N HN 0.323 nan 8.380 nan 0.000 0.424 170 E N 0.750 120.935 120.200 -0.025 0.000 2.072 170 E HA -0.005 4.346 4.350 0.000 0.000 0.191 170 E C 1.678 178.269 176.600 -0.015 0.000 0.985 170 E CA 0.897 57.285 56.400 -0.020 0.000 0.801 170 E CB -0.181 29.506 29.700 -0.022 0.000 0.750 170 E HN 0.365 nan 8.360 nan 0.000 0.452 171 I N 0.858 121.420 120.570 -0.014 0.000 2.315 171 I HA -0.235 3.935 4.170 0.000 0.000 0.248 171 I C 1.679 177.791 176.117 -0.010 0.000 1.117 171 I CA 1.173 62.466 61.300 -0.011 0.000 1.404 171 I CB -0.247 37.747 38.000 -0.010 0.000 1.071 171 I HN 0.109 nan 8.210 nan 0.000 0.419 172 D N 0.436 120.829 120.400 -0.011 0.000 2.097 172 D HA -0.144 4.496 4.640 0.000 0.000 0.195 172 D C 2.221 178.516 176.300 -0.008 0.000 0.989 172 D CA 1.620 55.614 54.000 -0.009 0.000 0.827 172 D CB -0.310 40.484 40.800 -0.010 0.000 0.966 172 D HN 0.249 nan 8.370 nan 0.000 0.456 173 T N 1.145 115.693 114.554 -0.010 0.000 2.708 173 T HA -0.151 4.199 4.350 0.000 0.000 0.266 173 T C 1.985 176.681 174.700 -0.007 0.000 1.037 173 T CA 1.080 63.175 62.100 -0.009 0.000 1.146 173 T CB -0.153 68.709 68.868 -0.010 0.000 0.865 173 T HN 0.242 nan 8.240 nan 0.000 0.435 174 Q N 0.508 120.303 119.800 -0.008 0.000 2.167 174 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 174 Q C 2.265 178.261 176.000 -0.005 0.000 0.970 174 Q CA 0.759 56.558 55.803 -0.006 0.000 0.855 174 Q CB -0.124 28.610 28.738 -0.007 0.000 0.911 174 Q HN 0.377 nan 8.270 nan 0.000 0.438 175 N N 0.788 119.485 118.700 -0.006 0.000 2.166 175 N HA -0.146 4.594 4.740 0.000 0.000 0.186 175 N C 1.556 177.064 175.510 -0.004 0.000 1.019 175 N CA 0.983 54.030 53.050 -0.005 0.000 0.856 175 N CB -0.155 38.329 38.487 -0.005 0.000 0.993 175 N HN 0.192 nan 8.380 nan 0.000 0.426 176 R N 0.957 121.454 120.500 -0.005 0.000 2.092 176 R HA -0.084 4.256 4.340 0.000 0.000 0.231 176 R C 2.097 178.395 176.300 -0.004 0.000 1.119 176 R CA 1.236 57.333 56.100 -0.004 0.000 0.970 176 R CB -0.068 30.229 30.300 -0.004 0.000 0.864 176 R HN 0.308 nan 8.270 nan 0.000 0.440 177 Q N 0.433 120.231 119.800 -0.004 0.000 2.119 177 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 177 Q C 1.987 177.985 176.000 -0.003 0.000 0.972 177 Q CA 1.576 57.377 55.803 -0.003 0.000 0.847 177 Q CB -0.051 28.685 28.738 -0.004 0.000 0.903 177 Q HN 0.437 nan 8.270 nan 0.000 0.433 178 I N 1.303 121.871 120.570 -0.003 0.000 2.361 178 I HA -0.272 3.898 4.170 0.000 0.000 0.251 178 I C 1.597 177.712 176.117 -0.002 0.000 1.133 178 I CA 1.061 62.360 61.300 -0.003 0.000 1.413 178 I CB -0.219 37.779 38.000 -0.003 0.000 1.073 178 I HN 0.232 nan 8.210 nan 0.000 0.424 179 D N 0.666 121.064 120.400 -0.003 0.000 2.117 179 D HA -0.128 4.512 4.640 0.000 0.000 0.198 179 D C 2.338 178.637 176.300 -0.002 0.000 0.982 179 D CA 1.053 55.051 54.000 -0.002 0.000 0.828 179 D CB -0.214 40.585 40.800 -0.002 0.000 0.967 179 D HN 0.293 nan 8.370 nan 0.000 0.464 180 R N 0.273 120.772 120.500 -0.002 0.000 2.073 180 R HA -0.039 4.301 4.340 0.000 0.000 0.234 180 R C 2.591 178.890 176.300 -0.002 0.000 1.134 180 R CA 0.677 56.775 56.100 -0.002 0.000 0.952 180 R CB -0.362 29.936 30.300 -0.002 0.000 0.850 180 R HN 0.246 nan 8.270 nan 0.000 0.433 181 I N 0.745 121.314 120.570 -0.002 0.000 2.226 181 I HA -0.311 3.859 4.170 0.000 0.000 0.245 181 I C 2.485 178.601 176.117 -0.002 0.000 1.100 181 I CA 1.415 62.714 61.300 -0.002 0.000 1.374 181 I CB -0.187 37.812 38.000 -0.002 0.000 1.057 181 I HN 0.199 nan 8.210 nan 0.000 0.413 182 M N -0.255 119.344 119.600 -0.002 0.000 2.159 182 M HA -0.175 4.305 4.480 0.000 0.000 0.263 182 M C 2.161 178.460 176.300 -0.001 0.000 1.063 182 M CA 1.490 56.789 55.300 -0.001 0.000 1.110 182 M CB -0.449 32.150 32.600 -0.002 0.000 1.374 182 M HN 0.173 nan 8.290 nan 0.000 0.411 183 E N 0.888 121.087 120.200 -0.001 0.000 2.072 183 E HA -0.132 4.218 4.350 0.000 0.000 0.191 183 E C 1.880 178.480 176.600 -0.001 0.000 0.985 183 E CA 1.183 57.582 56.400 -0.001 0.000 0.801 183 E CB -0.256 29.443 29.700 -0.001 0.000 0.750 183 E HN 0.542 nan 8.360 nan 0.000 0.452 184 K N 0.713 121.113 120.400 -0.001 0.000 2.097 184 K HA -0.021 4.299 4.320 0.000 0.000 0.205 184 K C 2.154 178.753 176.600 -0.001 0.000 1.050 184 K CA 1.032 57.318 56.287 -0.001 0.000 0.938 184 K CB -0.082 32.417 32.500 -0.001 0.000 0.718 184 K HN 0.027 nan 8.250 nan 0.000 0.442 185 A N 1.514 124.333 122.820 -0.001 0.000 1.930 185 A HA -0.219 4.101 4.320 0.000 0.000 0.217 185 A C 1.827 179.410 177.584 -0.001 0.000 1.175 185 A CA 1.953 53.989 52.037 -0.001 0.000 0.627 185 A CB -0.473 18.526 19.000 -0.001 0.000 0.815 185 A HN 0.302 nan 8.150 nan 0.000 0.443 186 D N -0.926 119.473 120.400 -0.001 0.000 2.117 186 D HA -0.129 4.511 4.640 0.000 0.000 0.198 186 D C 2.201 178.501 176.300 -0.001 0.000 0.982 186 D CA 1.621 55.621 54.000 -0.001 0.000 0.828 186 D CB -0.074 40.726 40.800 -0.001 0.000 0.967 186 D HN 0.319 nan 8.370 nan 0.000 0.464 187 S N -0.619 115.081 115.700 -0.001 0.000 2.368 187 S HA -0.150 4.320 4.470 0.000 0.000 0.225 187 S C 1.827 176.427 174.600 -0.001 0.000 1.030 187 S CA 1.249 59.449 58.200 -0.001 0.000 0.999 187 S CB -0.390 62.809 63.200 -0.001 0.000 0.844 187 S HN 0.252 nan 8.310 nan 0.000 0.459 188 N N 1.271 119.971 118.700 -0.001 0.000 2.188 188 N HA -0.053 4.687 4.740 0.000 0.000 0.184 188 N C 1.683 177.192 175.510 -0.001 0.000 1.018 188 N CA 1.034 54.084 53.050 -0.001 0.000 0.858 188 N CB -0.463 38.024 38.487 -0.001 0.000 0.989 188 N HN 0.354 nan 8.380 nan 0.000 0.426 189 K N 0.823 121.223 120.400 -0.001 0.000 2.057 189 K HA 0.023 4.343 4.320 0.000 0.000 0.207 189 K C 1.806 178.406 176.600 -0.001 0.000 1.049 189 K CA 1.347 57.634 56.287 -0.001 0.000 0.931 189 K CB -0.687 31.813 32.500 -0.001 0.000 0.714 189 K HN 0.043 nan 8.250 nan 0.000 0.440 190 T N 0.490 115.043 114.554 -0.001 0.000 2.708 190 T HA -0.089 4.261 4.350 0.000 0.000 0.266 190 T C 1.832 176.532 174.700 -0.000 0.000 1.037 190 T CA 1.462 63.561 62.100 -0.001 0.000 1.146 190 T CB -0.174 68.694 68.868 -0.001 0.000 0.865 190 T HN 0.266 nan 8.240 nan 0.000 0.435 191 R N 0.274 120.774 120.500 -0.001 0.000 2.091 191 R HA 0.015 4.355 4.340 0.000 0.000 0.238 191 R C 2.449 178.748 176.300 -0.000 0.000 1.136 191 R CA 1.256 57.356 56.100 -0.000 0.000 0.959 191 R CB -0.485 29.815 30.300 -0.001 0.000 0.856 191 R HN 0.412 nan 8.270 nan 0.000 0.437 192 I N 0.742 121.311 120.570 -0.000 0.000 2.252 192 I HA -0.244 3.926 4.170 0.000 0.000 0.245 192 I C 1.623 177.740 176.117 -0.000 0.000 1.102 192 I CA 1.105 62.405 61.300 -0.000 0.000 1.385 192 I CB -0.303 37.697 38.000 -0.000 0.000 1.064 192 I HN 0.102 nan 8.210 nan 0.000 0.414 193 D N 0.953 121.353 120.400 -0.000 0.000 2.104 193 D HA -0.192 4.449 4.640 0.000 0.000 0.194 193 D C 2.081 178.381 176.300 -0.000 0.000 0.994 193 D CA 1.360 55.360 54.000 -0.000 0.000 0.830 193 D CB -0.232 40.568 40.800 -0.000 0.000 0.959 193 D HN 0.412 nan 8.370 nan 0.000 0.452 194 E N 0.536 120.735 120.200 -0.000 0.000 2.077 194 E HA -0.113 4.237 4.350 0.000 0.000 0.193 194 E C 2.109 178.708 176.600 -0.000 0.000 0.989 194 E CA 0.943 57.342 56.400 -0.000 0.000 0.800 194 E CB -0.031 29.669 29.700 -0.000 0.000 0.746 194 E HN 0.180 nan 8.360 nan 0.000 0.452 195 A N 1.510 124.330 122.820 -0.000 0.000 1.930 195 A HA -0.214 4.106 4.320 0.000 0.000 0.217 195 A C 1.951 179.535 177.584 -0.000 0.000 1.175 195 A CA 1.391 53.428 52.037 -0.000 0.000 0.627 195 A CB -0.626 18.374 19.000 -0.000 0.000 0.815 195 A HN 0.230 nan 8.150 nan 0.000 0.443 196 N N -0.878 117.822 118.700 -0.000 0.000 2.188 196 N HA -0.202 4.538 4.740 0.000 0.000 0.184 196 N C 2.025 177.535 175.510 -0.000 0.000 1.018 196 N CA 1.377 54.426 53.050 -0.000 0.000 0.858 196 N CB -0.108 38.379 38.487 -0.000 0.000 0.989 196 N HN 0.719 nan 8.380 nan 0.000 0.426 197 Q N 0.970 120.770 119.800 -0.000 0.000 2.046 197 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 197 Q C 2.273 178.273 176.000 -0.000 0.000 0.975 197 Q CA 1.149 56.952 55.803 -0.000 0.000 0.836 197 Q CB -0.024 28.714 28.738 -0.000 0.000 0.896 197 Q HN 0.267 nan 8.270 nan 0.000 0.428 198 R N -0.327 120.173 120.500 -0.000 0.000 2.073 198 R HA -0.157 4.183 4.340 0.000 0.000 0.234 198 R C 2.148 178.448 176.300 -0.000 0.000 1.134 198 R CA 1.399 57.499 56.100 -0.000 0.000 0.952 198 R CB -0.367 29.933 30.300 -0.000 0.000 0.850 198 R HN 0.318 nan 8.270 nan 0.000 0.433 199 A N -0.028 122.792 122.820 -0.000 0.000 1.902 199 A HA -0.147 4.173 4.320 0.000 0.000 0.217 199 A C 2.193 179.777 177.584 -0.000 0.000 1.181 199 A CA 2.075 54.112 52.037 -0.000 0.000 0.623 199 A CB -1.003 17.997 19.000 -0.000 0.000 0.818 199 A HN 0.475 nan 8.150 nan 0.000 0.443 200 T N 0.130 114.684 114.554 -0.000 0.000 2.699 200 T HA -0.172 4.178 4.350 0.000 0.000 0.268 200 T C 1.829 176.529 174.700 -0.000 0.000 1.036 200 T CA 1.815 63.915 62.100 -0.000 0.000 1.147 200 T CB -0.262 68.606 68.868 -0.000 0.000 0.862 200 T HN 0.555 nan 8.240 nan 0.000 0.446 201 K N 0.457 120.857 120.400 -0.000 0.000 2.281 201 K HA 0.060 4.380 4.320 0.000 0.000 0.203 201 K C 1.737 178.337 176.600 -0.000 0.000 1.046 201 K CA 0.973 57.260 56.287 -0.000 0.000 0.938 201 K CB -0.129 32.371 32.500 -0.000 0.000 0.737 201 K HN 0.419 nan 8.250 nan 0.000 0.458 202 M N 0.571 120.171 119.600 -0.000 0.000 2.383 202 M HA 0.153 4.633 4.480 0.000 0.000 0.247 202 M C 0.190 176.490 176.300 -0.000 0.000 1.117 202 M CA 0.091 55.391 55.300 -0.000 0.000 0.995 202 M CB 0.350 32.950 32.600 -0.000 0.000 1.480 202 M HN -0.011 nan 8.290 nan 0.000 0.485 203 L N -0.529 120.694 121.223 -0.000 0.000 2.397 203 L HA 0.800 5.141 4.340 0.000 0.000 0.266 203 L C 0.991 177.860 176.870 -0.000 0.000 1.040 203 L CA -0.516 54.324 54.840 -0.000 0.000 0.800 203 L CB 0.910 42.969 42.059 -0.000 0.000 1.324 203 L HN 0.373 nan 8.230 nan 0.000 0.469 204 G N 0.000 108.800 108.800 -0.000 0.000 5.446 204 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 204 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 204 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925