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 3ipd_1_H 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 0.000 174.589 174.600 -0.018 0.000 1.055 138 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 138 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 139 H N 3.883 122.954 119.070 0.000 0.000 2.529 139 H HA 0.340 4.895 4.556 -0.000 0.000 0.277 139 H C 0.728 176.056 175.328 0.000 0.000 1.004 139 H CA -0.290 55.758 56.048 0.000 0.000 1.167 139 H CB 0.040 29.802 29.762 0.000 0.000 1.445 139 H HN 0.427 nan 8.280 nan 0.000 0.554 140 M N 0.474 119.967 119.600 -0.180 0.000 2.514 140 M HA 0.256 4.736 4.480 -0.001 0.000 0.258 140 M C 1.856 178.130 176.300 -0.044 0.000 1.159 140 M CA 0.671 55.911 55.300 -0.101 0.000 1.116 140 M CB 0.252 32.758 32.600 -0.157 0.000 1.333 140 M HN 0.413 nan 8.290 nan 0.000 0.487 141 A N -0.256 122.538 122.820 -0.042 0.000 2.303 141 A HA 0.071 4.390 4.320 -0.001 0.000 0.217 141 A C 2.145 179.729 177.584 -0.001 0.000 1.205 141 A CA 0.176 52.202 52.037 -0.020 0.000 0.875 141 A CB -0.200 18.785 19.000 -0.024 0.000 0.910 141 A HN 0.410 nan 8.150 nan 0.000 0.501 142 R N 0.191 120.698 120.500 0.012 0.000 2.075 142 R HA 0.033 4.372 4.340 -0.001 0.000 0.220 142 R C 1.773 178.091 176.300 0.030 0.000 1.118 142 R CA 1.392 57.508 56.100 0.028 0.000 0.986 142 R CB -0.272 30.058 30.300 0.050 0.000 0.884 142 R HN 0.491 nan 8.270 nan 0.000 0.439 143 E N 0.046 120.271 120.200 0.041 0.000 2.358 143 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 143 E C 1.126 177.739 176.600 0.022 0.000 1.010 143 E CA 0.617 57.039 56.400 0.036 0.000 0.856 143 E CB 0.091 29.822 29.700 0.053 0.000 0.795 143 E HN 0.258 nan 8.360 nan 0.000 0.504 144 N N 0.791 119.500 118.700 0.015 0.000 2.424 144 N HA -0.113 4.626 4.740 -0.001 0.000 0.178 144 N C 1.414 176.928 175.510 0.006 0.000 1.060 144 N CA 0.589 53.643 53.050 0.007 0.000 0.901 144 N CB 0.230 38.717 38.487 -0.000 0.000 0.979 144 N HN 0.303 nan 8.380 nan 0.000 0.451 145 E N 0.280 120.485 120.200 0.008 0.000 2.057 145 E HA -0.092 4.257 4.350 -0.001 0.000 0.190 145 E C 1.896 178.501 176.600 0.008 0.000 0.969 145 E CA 0.733 57.137 56.400 0.007 0.000 0.812 145 E CB -0.070 29.634 29.700 0.007 0.000 0.777 145 E HN 0.462 nan 8.360 nan 0.000 0.455 146 M N -0.007 119.599 119.600 0.011 0.000 2.374 146 M HA -0.010 4.470 4.480 -0.001 0.000 0.264 146 M C 0.276 176.581 176.300 0.009 0.000 1.067 146 M CA 1.486 56.792 55.300 0.010 0.000 1.103 146 M CB -0.032 32.576 32.600 0.012 0.000 1.402 146 M HN -0.190 nan 8.290 nan 0.000 0.444 147 D N 0.737 121.143 120.400 0.010 0.000 2.328 147 D HA 0.037 4.676 4.640 -0.001 0.000 0.226 147 D C 1.406 177.710 176.300 0.007 0.000 1.066 147 D CA 0.481 54.486 54.000 0.009 0.000 0.861 147 D CB 0.255 41.061 40.800 0.010 0.000 0.912 147 D HN 0.670 nan 8.370 nan 0.000 0.521 148 E N 0.116 120.319 120.200 0.006 0.000 2.354 148 E HA -0.054 4.296 4.350 -0.001 0.000 0.203 148 E C 1.278 177.880 176.600 0.005 0.000 0.841 148 E CA 0.064 56.467 56.400 0.005 0.000 1.046 148 E CB 0.270 29.973 29.700 0.004 0.000 1.040 148 E HN 0.114 nan 8.360 nan 0.000 0.504 149 N N 0.260 118.963 118.700 0.005 0.000 2.461 149 N HA -0.080 4.660 4.740 -0.001 0.000 0.188 149 N C 1.285 176.798 175.510 0.005 0.000 1.134 149 N CA 0.412 53.465 53.050 0.005 0.000 0.878 149 N CB 0.252 38.742 38.487 0.005 0.000 0.972 149 N HN 0.126 nan 8.380 nan 0.000 0.456 150 L N -0.035 121.192 121.223 0.006 0.000 2.513 150 L HA 0.274 4.614 4.340 -0.001 0.000 0.222 150 L C 2.072 178.945 176.870 0.006 0.000 1.096 150 L CA 0.757 55.601 54.840 0.006 0.000 0.857 150 L CB -0.530 41.533 42.059 0.006 0.000 1.026 150 L HN 0.153 nan 8.230 nan 0.000 0.469 151 E N -0.551 119.653 120.200 0.006 0.000 2.077 151 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 151 E C 2.061 178.665 176.600 0.006 0.000 0.989 151 E CA 1.525 57.929 56.400 0.006 0.000 0.800 151 E CB 0.051 29.754 29.700 0.005 0.000 0.746 151 E HN 0.544 nan 8.360 nan 0.000 0.452 152 Q N -0.484 119.319 119.800 0.006 0.000 2.046 152 Q HA -0.118 4.221 4.340 -0.001 0.000 0.200 152 Q C 2.325 178.329 176.000 0.007 0.000 0.975 152 Q CA 1.546 57.352 55.803 0.006 0.000 0.836 152 Q CB -0.050 28.691 28.738 0.005 0.000 0.896 152 Q HN 0.203 nan 8.270 nan 0.000 0.428 153 V N 0.567 120.484 119.914 0.006 0.000 2.250 153 V HA -0.330 3.790 4.120 -0.001 0.000 0.250 153 V C 2.314 178.412 176.094 0.007 0.000 1.060 153 V CA 2.168 64.472 62.300 0.007 0.000 1.030 153 V CB -0.729 31.098 31.823 0.006 0.000 0.643 153 V HN 0.371 nan 8.190 nan 0.000 0.445 154 S N -0.350 115.355 115.700 0.007 0.000 2.423 154 S HA -0.077 4.393 4.470 -0.001 0.000 0.231 154 S C 1.949 176.555 174.600 0.010 0.000 1.014 154 S CA 1.405 59.609 58.200 0.008 0.000 0.965 154 S CB -0.399 62.805 63.200 0.007 0.000 0.785 154 S HN 0.680 nan 8.310 nan 0.000 0.495 155 G N 1.747 110.553 108.800 0.010 0.000 2.424 155 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.214 155 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.214 155 G C 1.322 176.231 174.900 0.015 0.000 1.202 155 G CA 0.865 45.972 45.100 0.012 0.000 0.793 155 G HN 0.582 nan 8.290 nan 0.000 0.534 156 I N 0.922 121.500 120.570 0.013 0.000 2.361 156 I HA -0.104 4.066 4.170 -0.001 0.000 0.251 156 I C 2.266 178.394 176.117 0.018 0.000 1.133 156 I CA 0.808 62.117 61.300 0.014 0.000 1.413 156 I CB -0.268 37.738 38.000 0.010 0.000 1.073 156 I HN 0.122 nan 8.210 nan 0.000 0.424 157 I N 1.147 121.727 120.570 0.016 0.000 3.334 157 I HA -0.062 4.108 4.170 -0.001 0.000 0.282 157 I C 2.370 178.500 176.117 0.022 0.000 1.313 157 I CA 0.757 62.068 61.300 0.017 0.000 1.396 157 I CB -0.628 37.380 38.000 0.012 0.000 1.054 157 I HN 0.239 nan 8.210 nan 0.000 0.495 158 G N 0.716 109.531 108.800 0.026 0.000 2.453 158 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.215 158 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.215 158 G C 1.399 176.335 174.900 0.060 0.000 1.147 158 G CA 0.098 45.219 45.100 0.034 0.000 0.802 158 G HN 0.343 nan 8.290 nan 0.000 0.535 159 N N 0.351 119.082 118.700 0.052 0.000 2.092 159 N HA -0.066 4.673 4.740 -0.001 0.000 0.189 159 N C 2.108 177.660 175.510 0.070 0.000 1.040 159 N CA 0.807 53.894 53.050 0.061 0.000 0.845 159 N CB -0.187 38.316 38.487 0.028 0.000 1.017 159 N HN 0.074 nan 8.380 nan 0.000 0.426 160 L N 1.954 123.203 121.223 0.044 0.000 2.051 160 L HA -0.202 4.137 4.340 -0.001 0.000 0.214 160 L C 2.561 179.463 176.870 0.052 0.000 1.076 160 L CA 1.479 56.343 54.840 0.039 0.000 0.758 160 L CB -0.718 41.355 42.059 0.025 0.000 0.890 160 L HN 0.192 nan 8.230 nan 0.000 0.433 161 R N -1.644 118.886 120.500 0.050 0.000 2.096 161 R HA -0.238 4.101 4.340 -0.001 0.000 0.240 161 R C 2.460 178.800 176.300 0.067 0.000 1.139 161 R CA 1.721 57.844 56.100 0.038 0.000 0.952 161 R CB -0.382 29.928 30.300 0.016 0.000 0.854 161 R HN 0.440 nan 8.270 nan 0.000 0.436 162 H N 0.739 119.810 119.070 0.000 0.000 2.253 162 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 162 H C 2.172 177.500 175.328 0.000 0.000 1.064 162 H CA 2.338 58.386 56.048 0.000 0.000 1.264 162 H CB -0.568 29.195 29.762 0.000 0.000 1.371 162 H HN 0.169 nan 8.280 nan 0.000 0.493 163 M N -0.022 119.683 119.600 0.174 0.000 2.128 163 M HA -0.311 4.169 4.480 -0.001 0.000 0.253 163 M C 2.608 178.954 176.300 0.078 0.000 1.079 163 M CA 1.902 57.248 55.300 0.077 0.000 1.082 163 M CB -0.381 32.238 32.600 0.032 0.000 1.335 163 M HN 0.393 nan 8.290 nan 0.000 0.401 164 A N 0.403 123.266 122.820 0.071 0.000 1.884 164 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 164 A C 2.048 179.660 177.584 0.046 0.000 1.197 164 A CA 1.885 53.949 52.037 0.045 0.000 0.637 164 A CB -0.996 18.023 19.000 0.032 0.000 0.827 164 A HN 0.502 nan 8.150 nan 0.000 0.450 165 L N -0.980 120.278 121.223 0.059 0.000 1.988 165 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 165 L C 2.346 179.254 176.870 0.063 0.000 1.071 165 L CA 1.465 56.332 54.840 0.045 0.000 0.744 165 L CB -0.880 41.189 42.059 0.016 0.000 0.893 165 L HN 0.309 nan 8.230 nan 0.000 0.433 166 D N -0.058 120.410 120.400 0.113 0.000 2.133 166 D HA -0.291 4.349 4.640 -0.001 0.000 0.192 166 D C 2.093 178.420 176.300 0.045 0.000 1.001 166 D CA 1.681 55.734 54.000 0.087 0.000 0.844 166 D CB -0.183 40.670 40.800 0.087 0.000 0.944 166 D HN 0.296 nan 8.370 nan 0.000 0.447 167 M N 0.389 120.013 119.600 0.040 0.000 2.086 167 M HA -0.105 4.374 4.480 -0.001 0.000 0.261 167 M C 2.140 178.453 176.300 0.021 0.000 1.067 167 M CA 2.177 57.492 55.300 0.024 0.000 1.116 167 M CB -0.350 32.263 32.600 0.021 0.000 1.348 167 M HN 0.016 nan 8.290 nan 0.000 0.407 168 G N 0.315 109.129 108.800 0.023 0.000 2.440 168 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 168 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 168 G C 1.198 176.107 174.900 0.015 0.000 1.154 168 G CA 1.306 46.416 45.100 0.017 0.000 0.767 168 G HN 0.448 nan 8.290 nan 0.000 0.552 169 N N 0.245 118.956 118.700 0.018 0.000 2.135 169 N HA -0.036 4.704 4.740 -0.001 0.000 0.186 169 N C 2.070 177.588 175.510 0.013 0.000 1.027 169 N CA 1.208 54.267 53.050 0.015 0.000 0.849 169 N CB -0.351 38.147 38.487 0.019 0.000 1.002 169 N HN 0.342 nan 8.380 nan 0.000 0.425 170 E N 1.050 121.259 120.200 0.015 0.000 2.086 170 E HA -0.136 4.214 4.350 -0.001 0.000 0.200 170 E C 1.867 178.472 176.600 0.008 0.000 1.012 170 E CA 1.178 57.585 56.400 0.011 0.000 0.812 170 E CB -0.418 29.289 29.700 0.010 0.000 0.743 170 E HN 0.366 nan 8.360 nan 0.000 0.453 171 I N 0.812 121.387 120.570 0.008 0.000 2.151 171 I HA -0.303 3.867 4.170 -0.001 0.000 0.243 171 I C 1.755 177.875 176.117 0.006 0.000 1.080 171 I CA 1.675 62.979 61.300 0.007 0.000 1.339 171 I CB -0.426 37.578 38.000 0.007 0.000 1.039 171 I HN 0.154 nan 8.210 nan 0.000 0.409 172 D N 0.198 120.601 120.400 0.006 0.000 2.264 172 D HA -0.103 4.536 4.640 -0.001 0.000 0.208 172 D C 2.137 178.440 176.300 0.005 0.000 0.966 172 D CA 1.155 55.159 54.000 0.005 0.000 0.864 172 D CB -0.090 40.714 40.800 0.005 0.000 0.933 172 D HN 0.348 nan 8.370 nan 0.000 0.499 173 T N 0.316 114.873 114.554 0.006 0.000 2.851 173 T HA -0.087 4.263 4.350 -0.001 0.000 0.262 173 T C 1.975 176.677 174.700 0.004 0.000 1.043 173 T CA 0.761 62.864 62.100 0.005 0.000 1.140 173 T CB -0.020 68.851 68.868 0.006 0.000 0.872 173 T HN 0.190 nan 8.240 nan 0.000 0.446 174 Q N 0.858 120.660 119.800 0.004 0.000 2.046 174 Q HA -0.072 4.268 4.340 -0.001 0.000 0.200 174 Q C 2.310 178.312 176.000 0.003 0.000 0.975 174 Q CA 1.285 57.090 55.803 0.003 0.000 0.836 174 Q CB -0.225 28.515 28.738 0.003 0.000 0.896 174 Q HN 0.515 nan 8.270 nan 0.000 0.428 175 N N 0.344 119.046 118.700 0.003 0.000 2.069 175 N HA -0.197 4.543 4.740 -0.001 0.000 0.191 175 N C 1.692 177.203 175.510 0.002 0.000 1.031 175 N CA 1.173 54.225 53.050 0.003 0.000 0.852 175 N CB -0.070 38.419 38.487 0.003 0.000 1.018 175 N HN 0.096 nan 8.380 nan 0.000 0.423 176 R N 0.904 121.405 120.500 0.003 0.000 2.091 176 R HA -0.225 4.114 4.340 -0.001 0.000 0.238 176 R C 2.228 178.529 176.300 0.002 0.000 1.136 176 R CA 1.697 57.799 56.100 0.002 0.000 0.959 176 R CB -0.145 30.157 30.300 0.003 0.000 0.856 176 R HN 0.375 nan 8.270 nan 0.000 0.437 177 Q N 0.455 120.256 119.800 0.002 0.000 2.020 177 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 177 Q C 2.138 178.139 176.000 0.002 0.000 0.982 177 Q CA 1.966 57.770 55.803 0.002 0.000 0.838 177 Q CB -0.135 28.604 28.738 0.002 0.000 0.899 177 Q HN 0.430 nan 8.270 nan 0.000 0.423 178 I N 1.243 121.814 120.570 0.002 0.000 2.151 178 I HA -0.333 3.837 4.170 -0.001 0.000 0.243 178 I C 1.941 178.059 176.117 0.001 0.000 1.080 178 I CA 1.506 62.806 61.300 0.002 0.000 1.339 178 I CB -0.538 37.462 38.000 0.002 0.000 1.039 178 I HN 0.374 nan 8.210 nan 0.000 0.409 179 D N 0.373 120.774 120.400 0.001 0.000 2.133 179 D HA -0.234 4.405 4.640 -0.001 0.000 0.195 179 D C 2.187 178.488 176.300 0.001 0.000 0.997 179 D CA 1.287 55.287 54.000 0.001 0.000 0.840 179 D CB -0.227 40.574 40.800 0.001 0.000 0.947 179 D HN 0.276 nan 8.370 nan 0.000 0.452 180 R N 0.402 120.903 120.500 0.001 0.000 2.070 180 R HA -0.078 4.261 4.340 -0.001 0.000 0.233 180 R C 2.565 178.866 176.300 0.001 0.000 1.137 180 R CA 0.975 57.076 56.100 0.001 0.000 0.945 180 R CB -0.403 29.898 30.300 0.001 0.000 0.845 180 R HN 0.151 nan 8.270 nan 0.000 0.430 181 I N 0.487 121.057 120.570 0.001 0.000 2.335 181 I HA -0.329 3.840 4.170 -0.001 0.000 0.251 181 I C 2.446 178.564 176.117 0.001 0.000 1.129 181 I CA 1.378 62.678 61.300 0.001 0.000 1.402 181 I CB -0.130 37.870 38.000 0.001 0.000 1.069 181 I HN 0.417 nan 8.210 nan 0.000 0.424 182 M N -0.185 119.416 119.600 0.001 0.000 2.175 182 M HA -0.197 4.282 4.480 -0.001 0.000 0.264 182 M C 2.037 178.337 176.300 0.001 0.000 1.063 182 M CA 1.691 56.991 55.300 0.001 0.000 1.119 182 M CB -0.219 32.381 32.600 0.001 0.000 1.377 182 M HN 0.169 nan 8.290 nan 0.000 0.415 183 E N -0.018 120.183 120.200 0.001 0.000 2.150 183 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 183 E C 1.726 178.327 176.600 0.001 0.000 0.985 183 E CA 0.948 57.348 56.400 0.001 0.000 0.814 183 E CB 0.033 29.734 29.700 0.001 0.000 0.752 183 E HN 0.472 nan 8.360 nan 0.000 0.466 184 K N 0.047 120.447 120.400 0.001 0.000 2.305 184 K HA 0.080 4.400 4.320 -0.001 0.000 0.199 184 K C 1.940 178.540 176.600 0.001 0.000 1.047 184 K CA 0.575 56.862 56.287 0.001 0.000 0.976 184 K CB 0.276 32.776 32.500 0.001 0.000 0.765 184 K HN 0.008 nan 8.250 nan 0.000 0.474 185 A N 1.386 124.207 122.820 0.001 0.000 1.930 185 A HA -0.152 4.167 4.320 -0.001 0.000 0.215 185 A C 1.750 179.335 177.584 0.001 0.000 1.176 185 A CA 1.571 53.608 52.037 0.001 0.000 0.632 185 A CB -0.273 18.727 19.000 0.001 0.000 0.819 185 A HN 0.203 nan 8.150 nan 0.000 0.445 186 D N -0.791 119.609 120.400 0.001 0.000 2.264 186 D HA -0.073 4.567 4.640 -0.001 0.000 0.208 186 D C 1.920 178.220 176.300 0.000 0.000 0.966 186 D CA 1.354 55.354 54.000 0.000 0.000 0.864 186 D CB 0.005 40.805 40.800 0.001 0.000 0.933 186 D HN 0.292 nan 8.370 nan 0.000 0.499 187 S N -1.135 114.566 115.700 0.000 0.000 2.527 187 S HA 0.027 4.496 4.470 -0.001 0.000 0.222 187 S C 1.479 176.079 174.600 0.000 0.000 0.985 187 S CA 0.347 58.547 58.200 0.000 0.000 0.921 187 S CB -0.153 63.047 63.200 0.000 0.000 0.772 187 S HN 0.193 nan 8.310 nan 0.000 0.529 188 N N 1.057 119.757 118.700 0.000 0.000 2.415 188 N HA 0.149 4.888 4.740 -0.001 0.000 0.174 188 N C 1.344 176.854 175.510 0.000 0.000 1.048 188 N CA 0.471 53.522 53.050 0.000 0.000 0.895 188 N CB -0.036 38.451 38.487 0.000 0.000 1.036 188 N HN 0.346 nan 8.380 nan 0.000 0.449 189 K N 0.014 120.414 120.400 0.000 0.000 2.426 189 K HA 0.123 4.443 4.320 -0.001 0.000 0.193 189 K C 0.449 177.049 176.600 0.000 0.000 1.028 189 K CA 0.756 57.043 56.287 0.000 0.000 1.047 189 K CB 0.322 32.822 32.500 0.000 0.000 0.821 189 K HN -0.003 nan 8.250 nan 0.000 0.513 190 T N -0.367 114.187 114.554 0.000 0.000 3.037 190 T HA 0.094 4.444 4.350 -0.001 0.000 0.251 190 T C 1.491 176.191 174.700 0.000 0.000 1.079 190 T CA 0.113 62.213 62.100 0.000 0.000 1.067 190 T CB 0.244 69.112 68.868 0.000 0.000 0.948 190 T HN 0.180 nan 8.240 nan 0.000 0.496 191 R N 0.366 120.867 120.500 0.000 0.000 2.223 191 R HA 0.303 4.643 4.340 -0.001 0.000 0.198 191 R C 1.985 178.285 176.300 0.000 0.000 0.984 191 R CA 0.356 56.456 56.100 0.000 0.000 1.018 191 R CB 0.014 30.314 30.300 0.000 0.000 0.945 191 R HN 0.330 nan 8.270 nan 0.000 0.479 192 I N 0.613 121.183 120.570 0.000 0.000 2.277 192 I HA -0.200 3.970 4.170 -0.001 0.000 0.243 192 I C 1.191 177.308 176.117 0.000 0.000 1.094 192 I CA 1.095 62.395 61.300 0.000 0.000 1.393 192 I CB -0.076 37.924 38.000 0.000 0.000 1.078 192 I HN 0.118 nan 8.210 nan 0.000 0.417 193 D N 0.446 120.846 120.400 0.000 0.000 2.219 193 D HA -0.205 4.435 4.640 -0.001 0.000 0.205 193 D C 1.937 178.238 176.300 0.000 0.000 0.970 193 D CA 0.907 54.907 54.000 0.000 0.000 0.851 193 D CB -0.068 40.733 40.800 0.000 0.000 0.943 193 D HN 0.416 nan 8.370 nan 0.000 0.488 194 E N 0.524 120.724 120.200 0.000 0.000 2.072 194 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 194 E C 1.744 178.344 176.600 0.000 0.000 0.985 194 E CA 0.998 57.398 56.400 0.000 0.000 0.801 194 E CB 0.098 29.798 29.700 0.000 0.000 0.750 194 E HN 0.136 nan 8.360 nan 0.000 0.452 195 A N 0.522 123.342 122.820 0.000 0.000 2.081 195 A HA -0.007 4.312 4.320 -0.001 0.000 0.214 195 A C 1.802 179.386 177.584 0.000 0.000 1.158 195 A CA 0.668 52.705 52.037 0.000 0.000 0.724 195 A CB -0.193 18.807 19.000 0.000 0.000 0.826 195 A HN 0.194 nan 8.150 nan 0.000 0.463 196 N N -0.219 118.481 118.700 0.000 0.000 2.463 196 N HA -0.010 4.729 4.740 -0.001 0.000 0.181 196 N C 1.370 176.880 175.510 0.000 0.000 1.078 196 N CA 0.647 53.697 53.050 0.000 0.000 0.902 196 N CB -0.070 38.417 38.487 0.000 0.000 0.970 196 N HN 0.563 nan 8.380 nan 0.000 0.451 197 Q N -0.774 119.026 119.800 0.000 0.000 2.280 197 Q HA 0.233 4.573 4.340 -0.001 0.000 0.201 197 Q C 0.674 176.674 176.000 0.000 0.000 0.890 197 Q CA -0.014 55.790 55.803 0.000 0.000 0.947 197 Q CB 0.603 29.341 28.738 0.000 0.000 1.081 197 Q HN 0.192 nan 8.270 nan 0.000 0.502 198 R N -0.692 119.808 120.500 0.000 0.000 2.393 198 R HA 0.234 4.573 4.340 -0.001 0.000 0.244 198 R C 1.307 177.607 176.300 0.000 0.000 0.920 198 R CA 0.247 56.347 56.100 0.000 0.000 1.076 198 R CB 0.526 30.826 30.300 0.000 0.000 1.119 198 R HN 0.073 nan 8.270 nan 0.000 0.524 199 A N 0.366 123.186 122.820 0.000 0.000 1.997 199 A HA 0.090 4.410 4.320 -0.001 0.000 0.212 199 A C 1.149 178.733 177.584 0.000 0.000 1.178 199 A CA 0.657 52.694 52.037 0.000 0.000 0.698 199 A CB 0.165 19.165 19.000 0.000 0.000 0.842 199 A HN 0.089 nan 8.150 nan 0.000 0.458 200 T N 0.000 114.554 114.554 0.000 0.000 3.816 200 T HA 0.000 4.350 4.350 -0.001 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