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 3ds3_1_A DATA FIRST_RESID 148 DATA SEQUENCE TSILDIRQGP KEPFRDYVDR FAKTLRAEQA SQEVKNWMTE TLLVQNANPD DATA SEQUENCE CKTILKALGP GATLEEMMTA CQG 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 148 T HA 0.000 nan 4.350 nan 0.000 0.000 148 T C 0.000 174.667 174.700 -0.055 0.000 0.000 148 T CA 0.000 62.076 62.100 -0.039 0.000 0.000 148 T CB 0.000 68.848 68.868 -0.034 0.000 0.000 149 S N 1.750 117.420 115.700 -0.050 0.000 2.545 149 S HA 0.458 4.927 4.470 -0.001 0.000 0.275 149 S C 1.375 175.917 174.600 -0.098 0.000 1.299 149 S CA -0.703 57.460 58.200 -0.063 0.000 1.048 149 S CB 0.252 63.428 63.200 -0.040 0.000 0.938 149 S HN 0.237 nan 8.310 nan 0.000 0.496 150 I N 5.043 125.526 120.570 -0.143 0.000 2.493 150 I HA -0.075 4.094 4.170 -0.001 0.000 0.254 150 I C 1.614 177.617 176.117 -0.189 0.000 1.160 150 I CA 1.256 62.405 61.300 -0.252 0.000 1.445 150 I CB -0.849 36.953 38.000 -0.330 0.000 1.086 150 I HN 0.739 nan 8.210 nan 0.000 0.433 151 L N -0.119 121.043 121.223 -0.101 0.000 2.362 151 L HA -0.155 4.184 4.340 -0.001 0.000 0.219 151 L C 1.528 178.391 176.870 -0.011 0.000 1.134 151 L CA 0.844 55.656 54.840 -0.047 0.000 0.807 151 L CB -0.533 41.510 42.059 -0.027 0.000 0.927 151 L HN 0.152 nan 8.230 nan 0.000 0.447 152 D N -0.203 120.186 120.400 -0.020 0.000 2.367 152 D HA 0.098 4.737 4.640 -0.001 0.000 0.207 152 D C 0.886 177.209 176.300 0.038 0.000 1.034 152 D CA 0.175 54.180 54.000 0.008 0.000 0.861 152 D CB 0.525 41.323 40.800 -0.004 0.000 0.943 152 D HN 0.101 nan 8.370 nan 0.000 0.515 153 I N 2.938 123.529 120.570 0.035 0.000 2.680 153 I HA 0.002 4.171 4.170 -0.001 0.000 0.286 153 I C 0.664 176.953 176.117 0.286 0.000 1.144 153 I CA 0.573 61.940 61.300 0.113 0.000 1.370 153 I CB -0.676 37.343 38.000 0.032 0.000 1.420 153 I HN -0.273 nan 8.210 nan 0.000 0.540 154 R N 4.807 125.456 120.500 0.249 0.000 2.750 154 R HA 0.396 4.735 4.340 -0.001 0.000 0.281 154 R C -0.290 176.083 176.300 0.122 0.000 0.972 154 R CA -0.927 55.294 56.100 0.202 0.000 0.912 154 R CB 2.329 32.674 30.300 0.076 0.000 1.187 154 R HN 0.514 nan 8.270 nan 0.000 0.464 155 Q N 1.119 120.772 119.800 -0.245 0.000 2.286 155 Q HA 0.216 4.556 4.340 -0.001 0.000 0.257 155 Q C -0.060 175.866 176.000 -0.124 0.000 0.941 155 Q CA -0.248 55.359 55.803 -0.328 0.000 0.912 155 Q CB 1.220 29.464 28.738 -0.823 0.000 1.192 155 Q HN 0.832 nan 8.270 nan 0.000 0.410 156 G N 4.186 112.966 108.800 -0.034 0.000 2.594 156 G HA2 0.131 4.090 3.960 -0.001 0.000 0.243 156 G HA3 0.131 4.090 3.960 -0.001 0.000 0.243 156 G C -1.910 172.974 174.900 -0.027 0.000 1.229 156 G CA -1.077 44.014 45.100 -0.016 0.000 0.843 156 G HN 0.611 nan 8.290 nan 0.000 0.578 157 P HA -0.047 nan 4.420 nan 0.000 0.216 157 P C 1.193 178.487 177.300 -0.010 0.000 1.150 157 P CA 1.492 64.580 63.100 -0.020 0.000 0.837 157 P CB 0.235 31.926 31.700 -0.014 0.000 0.786 158 K N -1.231 119.169 120.400 0.000 0.000 2.413 158 K HA 0.114 4.434 4.320 -0.001 0.000 0.204 158 K C 0.448 177.061 176.600 0.021 0.000 1.041 158 K CA -0.176 56.117 56.287 0.009 0.000 1.082 158 K CB 0.600 33.105 32.500 0.007 0.000 0.871 158 K HN 0.184 nan 8.250 nan 0.000 0.535 159 E N 2.755 122.970 120.200 0.025 0.000 2.338 159 E HA 0.111 4.460 4.350 -0.001 0.000 0.272 159 E C -2.485 174.157 176.600 0.070 0.000 1.029 159 E CA -2.281 54.146 56.400 0.044 0.000 0.872 159 E CB 0.731 30.460 29.700 0.049 0.000 1.015 159 E HN -0.156 nan 8.360 nan 0.000 0.417 160 P HA -0.042 nan 4.420 nan 0.000 0.267 160 P C -0.156 177.241 177.300 0.161 0.000 1.205 160 P CA 0.142 63.306 63.100 0.106 0.000 0.765 160 P CB 0.229 31.974 31.700 0.076 0.000 0.828 161 F N 4.525 124.508 119.950 0.055 0.000 2.250 161 F HA -0.201 4.326 4.527 -0.000 0.000 0.301 161 F C 2.241 178.114 175.800 0.121 0.000 1.077 161 F CA 1.429 59.492 58.000 0.105 0.000 1.348 161 F CB -0.109 38.927 39.000 0.061 0.000 1.040 161 F HN 0.257 nan 8.300 nan 0.000 0.509 162 R N 0.448 121.011 120.500 0.104 0.000 2.103 162 R HA -0.195 4.144 4.340 -0.001 0.000 0.242 162 R C 1.537 177.801 176.300 -0.059 0.000 1.142 162 R CA 2.275 58.378 56.100 0.006 0.000 0.960 162 R CB -0.605 29.728 30.300 0.054 0.000 0.858 162 R HN 0.289 nan 8.270 nan 0.000 0.439 163 D N -0.938 119.458 120.400 -0.008 0.000 2.213 163 D HA -0.129 4.510 4.640 -0.001 0.000 0.205 163 D C 1.537 177.831 176.300 -0.009 0.000 0.961 163 D CA 0.721 54.719 54.000 -0.004 0.000 0.853 163 D CB -0.467 40.352 40.800 0.031 0.000 0.967 163 D HN 0.300 nan 8.370 nan 0.000 0.496 164 Y N 1.814 122.027 120.300 -0.146 0.000 2.181 164 Y HA -0.192 4.357 4.550 -0.001 0.000 0.288 164 Y C 1.926 177.714 175.900 -0.187 0.000 1.146 164 Y CA 1.169 59.178 58.100 -0.153 0.000 1.164 164 Y CB -0.336 38.022 38.460 -0.171 0.000 0.982 164 Y HN -0.182 nan 8.280 nan 0.000 0.515 165 V N 0.599 120.156 119.914 -0.594 0.000 2.809 165 V HA -0.178 3.942 4.120 -0.001 0.000 0.256 165 V C 1.991 177.913 176.094 -0.287 0.000 1.080 165 V CA 1.803 63.735 62.300 -0.613 0.000 1.102 165 V CB -0.798 30.662 31.823 -0.604 0.000 0.705 165 V HN 0.394 nan 8.190 nan 0.000 0.475 166 D N 0.774 121.054 120.400 -0.200 0.000 2.097 166 D HA -0.185 4.455 4.640 -0.001 0.000 0.195 166 D C 2.380 178.629 176.300 -0.086 0.000 0.989 166 D CA 1.573 55.509 54.000 -0.107 0.000 0.827 166 D CB -0.062 40.695 40.800 -0.072 0.000 0.966 166 D HN 0.335 nan 8.370 nan 0.000 0.456 167 R N -1.034 119.410 120.500 -0.094 0.000 2.090 167 R HA -0.034 4.305 4.340 -0.001 0.000 0.228 167 R C 2.342 178.587 176.300 -0.093 0.000 1.110 167 R CA 0.740 56.796 56.100 -0.075 0.000 0.973 167 R CB -0.542 29.730 30.300 -0.046 0.000 0.869 167 R HN 0.254 nan 8.270 nan 0.000 0.440 168 F N 1.663 121.431 119.950 -0.304 0.000 2.126 168 F HA -0.257 4.270 4.527 -0.001 0.000 0.299 168 F C 2.353 178.035 175.800 -0.197 0.000 1.096 168 F CA 1.641 59.459 58.000 -0.304 0.000 1.255 168 F CB -0.146 38.555 39.000 -0.499 0.000 0.997 168 F HN 0.011 nan 8.300 nan 0.000 0.479 169 A N 0.126 122.980 122.820 0.057 0.000 1.873 169 A HA -0.166 4.153 4.320 -0.001 0.000 0.215 169 A C 2.234 179.788 177.584 -0.050 0.000 1.186 169 A CA 1.654 53.703 52.037 0.020 0.000 0.616 169 A CB -0.606 18.398 19.000 0.006 0.000 0.823 169 A HN 0.390 nan 8.150 nan 0.000 0.442 170 K N -0.687 119.677 120.400 -0.061 0.000 2.026 170 K HA -0.115 4.204 4.320 -0.001 0.000 0.208 170 K C 2.141 178.689 176.600 -0.088 0.000 1.048 170 K CA 1.845 58.094 56.287 -0.063 0.000 0.929 170 K CB -0.606 31.862 32.500 -0.053 0.000 0.713 170 K HN 0.498 nan 8.250 nan 0.000 0.439 171 T N 2.294 116.770 114.554 -0.129 0.000 2.708 171 T HA -0.150 4.199 4.350 -0.001 0.000 0.266 171 T C 1.812 176.401 174.700 -0.185 0.000 1.037 171 T CA 1.052 63.055 62.100 -0.162 0.000 1.146 171 T CB -0.283 68.453 68.868 -0.220 0.000 0.865 171 T HN 0.049 nan 8.240 nan 0.000 0.435 172 L N 2.202 123.277 121.223 -0.247 0.000 2.046 172 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 172 L C 2.536 179.342 176.870 -0.106 0.000 1.077 172 L CA 1.755 56.462 54.840 -0.223 0.000 0.747 172 L CB -0.565 41.356 42.059 -0.231 0.000 0.896 172 L HN 0.304 nan 8.230 nan 0.000 0.432 173 R N -0.918 119.538 120.500 -0.073 0.000 2.148 173 R HA 0.069 4.409 4.340 -0.001 0.000 0.223 173 R C 1.939 178.214 176.300 -0.042 0.000 1.088 173 R CA 1.066 57.142 56.100 -0.041 0.000 0.985 173 R CB -0.797 29.487 30.300 -0.026 0.000 0.880 173 R HN 0.294 nan 8.270 nan 0.000 0.451 174 A N 1.279 124.066 122.820 -0.055 0.000 2.016 174 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 174 A C 0.894 178.451 177.584 -0.046 0.000 1.162 174 A CA 0.339 52.348 52.037 -0.047 0.000 0.662 174 A CB -0.200 18.769 19.000 -0.050 0.000 0.812 174 A HN 0.467 nan 8.150 nan 0.000 0.450 175 E N 0.929 121.092 120.200 -0.061 0.000 2.436 175 E HA 0.071 4.420 4.350 -0.001 0.000 0.262 175 E C -0.387 176.194 176.600 -0.031 0.000 1.063 175 E CA 0.147 56.514 56.400 -0.055 0.000 0.944 175 E CB 0.345 29.997 29.700 -0.080 0.000 0.950 175 E HN 0.367 nan 8.360 nan 0.000 0.444 176 Q N 1.678 121.466 119.800 -0.021 0.000 2.390 176 Q HA 0.590 4.929 4.340 -0.001 0.000 0.249 176 Q C -0.991 175.011 176.000 0.003 0.000 0.996 176 Q CA -0.516 55.282 55.803 -0.008 0.000 0.899 176 Q CB 1.429 30.164 28.738 -0.006 0.000 1.216 176 Q HN 0.519 nan 8.270 nan 0.000 0.465 177 A N 1.603 124.429 122.820 0.010 0.000 2.586 177 A HA 0.587 4.906 4.320 -0.001 0.000 0.291 177 A C -0.332 177.269 177.584 0.028 0.000 1.062 177 A CA -0.582 51.471 52.037 0.026 0.000 0.666 177 A CB 0.840 19.864 19.000 0.041 0.000 1.281 177 A HN 0.667 nan 8.150 nan 0.000 0.421 178 S N 0.464 116.185 115.700 0.035 0.000 2.584 178 S HA 0.212 4.682 4.470 -0.001 0.000 0.270 178 S C 0.599 175.226 174.600 0.044 0.000 1.346 178 S CA 0.157 58.376 58.200 0.032 0.000 1.018 178 S CB 0.616 63.833 63.200 0.027 0.000 0.899 178 S HN 0.624 nan 8.310 nan 0.000 0.542 179 Q N 1.336 121.158 119.800 0.037 0.000 2.124 179 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 179 Q C 2.206 178.245 176.000 0.064 0.000 0.977 179 Q CA 1.838 57.668 55.803 0.044 0.000 0.850 179 Q CB -0.589 28.169 28.738 0.033 0.000 0.901 179 Q HN 0.998 nan 8.270 nan 0.000 0.429 180 E N 0.356 120.590 120.200 0.058 0.000 2.204 180 E HA -0.081 4.269 4.350 -0.001 0.000 0.194 180 E C 2.004 178.679 176.600 0.125 0.000 0.989 180 E CA 0.890 57.333 56.400 0.072 0.000 0.824 180 E CB -0.428 29.292 29.700 0.034 0.000 0.756 180 E HN 0.133 nan 8.360 nan 0.000 0.477 181 V N 1.879 121.870 119.914 0.129 0.000 2.379 181 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 181 V C 2.409 178.654 176.094 0.252 0.000 1.044 181 V CA 1.839 64.277 62.300 0.229 0.000 1.036 181 V CB -0.424 31.505 31.823 0.177 0.000 0.664 181 V HN 0.206 nan 8.190 nan 0.000 0.453 182 K N 0.208 120.696 120.400 0.146 0.000 2.057 182 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 182 K C 2.035 178.717 176.600 0.136 0.000 1.049 182 K CA 1.535 57.888 56.287 0.110 0.000 0.931 182 K CB -0.390 32.149 32.500 0.065 0.000 0.714 182 K HN 0.409 nan 8.250 nan 0.000 0.440 183 N N 0.459 119.246 118.700 0.144 0.000 2.094 183 N HA -0.210 4.529 4.740 -0.001 0.000 0.191 183 N C 1.431 177.062 175.510 0.202 0.000 1.023 183 N CA 1.215 54.353 53.050 0.147 0.000 0.857 183 N CB -0.373 38.193 38.487 0.132 0.000 1.013 183 N HN 0.362 nan 8.380 nan 0.000 0.426 184 W N 1.472 122.801 121.300 0.048 0.000 2.418 184 W HA 0.098 4.757 4.660 -0.001 0.000 0.292 184 W C 2.134 178.700 176.519 0.077 0.000 1.213 184 W CA 0.784 58.160 57.345 0.051 0.000 1.283 184 W CB -0.327 29.155 29.460 0.038 0.000 1.119 184 W HN -0.034 nan 8.180 nan 0.000 0.542 185 M N -0.098 119.480 119.600 -0.037 0.000 2.229 185 M HA -0.169 4.311 4.480 -0.001 0.000 0.264 185 M C 1.826 178.150 176.300 0.039 0.000 1.063 185 M CA 2.098 57.296 55.300 -0.170 0.000 1.114 185 M CB -0.707 31.865 32.600 -0.046 0.000 1.387 185 M HN -0.154 nan 8.290 nan 0.000 0.420 186 T N -0.174 114.448 114.554 0.114 0.000 2.737 186 T HA -0.128 4.221 4.350 -0.001 0.000 0.265 186 T C 1.583 176.262 174.700 -0.034 0.000 1.038 186 T CA 1.312 63.477 62.100 0.109 0.000 1.144 186 T CB -0.227 68.701 68.868 0.099 0.000 0.866 186 T HN 0.426 nan 8.240 nan 0.000 0.434 187 E N 0.156 120.343 120.200 -0.022 0.000 2.285 187 E HA -0.020 4.329 4.350 -0.001 0.000 0.194 187 E C 2.078 178.636 176.600 -0.070 0.000 0.997 187 E CA 0.906 57.292 56.400 -0.024 0.000 0.845 187 E CB 0.122 29.849 29.700 0.046 0.000 0.782 187 E HN 0.396 nan 8.360 nan 0.000 0.491 188 T N -0.101 114.348 114.554 -0.175 0.000 2.980 188 T HA 0.112 4.462 4.350 -0.001 0.000 0.239 188 T C 1.775 176.399 174.700 -0.127 0.000 1.011 188 T CA 0.192 62.169 62.100 -0.204 0.000 1.171 188 T CB 0.002 68.581 68.868 -0.482 0.000 0.873 188 T HN 0.023 nan 8.240 nan 0.000 0.431 189 L N 0.825 121.989 121.223 -0.098 0.000 2.179 189 L HA 0.093 4.433 4.340 -0.001 0.000 0.208 189 L C 2.340 179.263 176.870 0.088 0.000 1.096 189 L CA 0.411 55.287 54.840 0.060 0.000 0.779 189 L CB -0.387 41.790 42.059 0.197 0.000 0.922 189 L HN 0.179 nan 8.230 nan 0.000 0.443 190 L N -0.362 120.754 121.223 -0.178 0.000 1.994 190 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 190 L C 2.338 179.202 176.870 -0.009 0.000 1.071 190 L CA 1.813 56.372 54.840 -0.469 0.000 0.745 190 L CB -0.369 41.262 42.059 -0.713 0.000 0.892 190 L HN -0.076 nan 8.230 nan 0.000 0.431 191 V N -0.701 119.209 119.914 -0.008 0.000 2.379 191 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 191 V C 2.517 178.630 176.094 0.030 0.000 1.044 191 V CA 1.755 64.078 62.300 0.037 0.000 1.036 191 V CB -0.644 31.180 31.823 0.002 0.000 0.664 191 V HN 0.595 nan 8.190 nan 0.000 0.453 192 Q N 0.388 120.200 119.800 0.020 0.000 2.135 192 Q HA -0.215 4.124 4.340 -0.001 0.000 0.204 192 Q C 1.308 177.325 176.000 0.028 0.000 0.981 192 Q CA 1.640 57.452 55.803 0.016 0.000 0.856 192 Q CB -0.006 28.735 28.738 0.006 0.000 0.902 192 Q HN 0.601 nan 8.270 nan 0.000 0.425 193 N N -0.247 118.501 118.700 0.080 0.000 2.268 193 N HA 0.183 4.923 4.740 -0.001 0.000 0.204 193 N C -0.657 174.779 175.510 -0.124 0.000 1.124 193 N CA 0.355 53.447 53.050 0.071 0.000 0.838 193 N CB 0.563 39.186 38.487 0.227 0.000 0.994 193 N HN 0.194 nan 8.380 nan 0.000 0.489 194 A N 1.163 123.889 122.820 -0.158 0.000 2.346 194 A HA 0.281 4.600 4.320 -0.001 0.000 0.252 194 A C 0.700 178.155 177.584 -0.214 0.000 1.089 194 A CA -0.575 51.269 52.037 -0.321 0.000 0.797 194 A CB 0.142 19.093 19.000 -0.082 0.000 1.047 194 A HN 0.412 nan 8.150 nan 0.000 0.494 195 N N 0.758 119.335 118.700 -0.204 0.000 2.444 195 N HA 0.199 4.938 4.740 -0.001 0.000 0.255 195 N C -2.416 173.044 175.510 -0.084 0.000 1.255 195 N CA -1.546 51.434 53.050 -0.117 0.000 0.933 195 N CB -0.151 38.283 38.487 -0.089 0.000 1.143 195 N HN 0.149 nan 8.380 nan 0.000 0.453 196 P HA -0.133 nan 4.420 nan 0.000 0.216 196 P C 0.405 177.671 177.300 -0.057 0.000 1.153 196 P CA 1.487 64.556 63.100 -0.052 0.000 0.858 196 P CB 0.123 31.800 31.700 -0.038 0.000 0.789 197 D N -1.255 119.111 120.400 -0.056 0.000 2.106 197 D HA -0.163 4.477 4.640 -0.001 0.000 0.191 197 D C 1.998 178.245 176.300 -0.088 0.000 0.997 197 D CA 1.114 55.077 54.000 -0.061 0.000 0.834 197 D CB -1.155 39.615 40.800 -0.050 0.000 0.956 197 D HN 0.132 nan 8.370 nan 0.000 0.448 198 C N 0.289 119.524 119.300 -0.108 0.000 2.440 198 C HA -0.036 4.423 4.460 -0.001 0.000 0.278 198 C C 2.447 177.339 174.990 -0.163 0.000 1.295 198 C CA 0.121 59.030 59.018 -0.181 0.000 1.738 198 C CB -0.637 26.981 27.740 -0.203 0.000 1.987 198 C HN 0.342 nan 8.230 nan 0.000 0.492 199 K N 0.803 121.139 120.400 -0.107 0.000 2.032 199 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 199 K C 1.895 178.450 176.600 -0.076 0.000 1.048 199 K CA 2.140 58.379 56.287 -0.079 0.000 0.927 199 K CB -0.283 32.182 32.500 -0.057 0.000 0.712 199 K HN 0.484 nan 8.250 nan 0.000 0.441 200 T N 1.294 115.805 114.554 -0.071 0.000 2.720 200 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 200 T C 1.857 176.513 174.700 -0.073 0.000 1.037 200 T CA 1.689 63.752 62.100 -0.061 0.000 1.144 200 T CB -0.238 68.598 68.868 -0.053 0.000 0.864 200 T HN 0.188 nan 8.240 nan 0.000 0.444 201 I N 0.626 121.136 120.570 -0.100 0.000 2.202 201 I HA -0.100 4.069 4.170 -0.001 0.000 0.242 201 I C 2.237 178.281 176.117 -0.122 0.000 1.091 201 I CA 1.194 62.425 61.300 -0.115 0.000 1.368 201 I CB -0.388 37.519 38.000 -0.156 0.000 1.058 201 I HN 0.168 nan 8.210 nan 0.000 0.410 202 L N 0.284 121.420 121.223 -0.146 0.000 2.201 202 L HA -0.147 4.192 4.340 -0.001 0.000 0.212 202 L C 2.437 179.264 176.870 -0.072 0.000 1.105 202 L CA 1.038 55.802 54.840 -0.126 0.000 0.775 202 L CB -0.529 41.451 42.059 -0.132 0.000 0.913 202 L HN 0.174 nan 8.230 nan 0.000 0.440 203 K N 0.239 120.602 120.400 -0.061 0.000 2.228 203 K HA 0.035 4.354 4.320 -0.001 0.000 0.202 203 K C 2.003 178.582 176.600 -0.036 0.000 1.051 203 K CA 1.146 57.410 56.287 -0.039 0.000 0.960 203 K CB -0.034 32.446 32.500 -0.033 0.000 0.743 203 K HN 0.238 nan 8.250 nan 0.000 0.458 204 A N 0.922 123.715 122.820 -0.046 0.000 2.169 204 A HA 0.062 4.381 4.320 -0.001 0.000 0.212 204 A C 1.955 179.516 177.584 -0.038 0.000 1.153 204 A CA 0.461 52.474 52.037 -0.039 0.000 0.756 204 A CB -0.272 18.702 19.000 -0.043 0.000 0.813 204 A HN 0.116 nan 8.150 nan 0.000 0.471 205 L N -1.167 120.029 121.223 -0.045 0.000 2.375 205 L HA 0.264 4.603 4.340 -0.001 0.000 0.215 205 L C 1.233 178.088 176.870 -0.026 0.000 1.108 205 L CA 0.658 55.474 54.840 -0.040 0.000 0.830 205 L CB -0.293 41.735 42.059 -0.052 0.000 0.959 205 L HN 0.559 nan 8.230 nan 0.000 0.457 206 G N 0.188 108.975 108.800 -0.022 0.000 2.719 206 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.686 206 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.686 206 G C -2.215 172.681 174.900 -0.008 0.000 1.201 206 G CA -0.466 44.627 45.100 -0.012 0.000 0.768 206 G HN 0.009 nan 8.290 nan 0.000 0.629 207 P HA 0.114 nan 4.420 nan 0.000 0.251 207 P C 1.210 178.515 177.300 0.008 0.000 1.251 207 P CA 1.387 64.490 63.100 0.005 0.000 0.763 207 P CB 0.042 31.750 31.700 0.012 0.000 1.067 208 G N -0.879 107.924 108.800 0.004 0.000 3.377 208 G HA2 0.406 4.366 3.960 -0.001 0.000 0.257 208 G HA3 0.406 4.366 3.960 -0.001 0.000 0.257 208 G C 0.456 175.358 174.900 0.004 0.000 1.038 208 G CA 0.082 45.186 45.100 0.006 0.000 0.809 208 G HN 0.404 nan 8.290 nan 0.000 0.526 209 A N 0.970 123.790 122.820 0.000 0.000 2.407 209 A HA 0.607 4.927 4.320 -0.001 0.000 0.248 209 A C 0.959 178.547 177.584 0.007 0.000 1.082 209 A CA 0.387 52.423 52.037 -0.000 0.000 0.785 209 A CB 0.187 19.182 19.000 -0.010 0.000 1.020 209 A HN 0.553 nan 8.150 nan 0.000 0.489 210 T N -0.013 114.547 114.554 0.010 0.000 2.874 210 T HA 0.339 4.689 4.350 -0.001 0.000 0.281 210 T C 1.044 175.760 174.700 0.027 0.000 0.994 210 T CA -0.263 61.846 62.100 0.016 0.000 1.015 210 T CB 0.644 69.520 68.868 0.014 0.000 1.028 210 T HN 0.716 nan 8.240 nan 0.000 0.523 211 L N 0.520 121.762 121.223 0.031 0.000 2.127 211 L HA -0.028 4.311 4.340 -0.001 0.000 0.211 211 L C 2.554 179.462 176.870 0.064 0.000 1.089 211 L CA 1.860 56.730 54.840 0.051 0.000 0.757 211 L CB -1.128 40.948 42.059 0.028 0.000 0.899 211 L HN 0.922 nan 8.230 nan 0.000 0.434 212 E N 0.211 120.436 120.200 0.041 0.000 2.031 212 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 212 E C 1.949 178.571 176.600 0.038 0.000 0.994 212 E CA 1.785 58.209 56.400 0.039 0.000 0.800 212 E CB -0.104 29.610 29.700 0.024 0.000 0.752 212 E HN 0.695 nan 8.360 nan 0.000 0.447 213 E N 0.079 120.294 120.200 0.024 0.000 2.085 213 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 213 E C 2.306 178.908 176.600 0.003 0.000 0.994 213 E CA 1.531 57.937 56.400 0.009 0.000 0.801 213 E CB -0.227 29.473 29.700 -0.000 0.000 0.743 213 E HN 0.337 nan 8.360 nan 0.000 0.453 214 M N -0.175 119.436 119.600 0.019 0.000 2.279 214 M HA -0.137 4.343 4.480 -0.001 0.000 0.264 214 M C 2.202 178.510 176.300 0.015 0.000 1.062 214 M CA 0.972 56.264 55.300 -0.014 0.000 1.099 214 M CB -0.083 32.557 32.600 0.067 0.000 1.394 214 M HN 0.147 nan 8.290 nan 0.000 0.426 215 M N -0.525 119.155 119.600 0.132 0.000 2.156 215 M HA -0.083 4.396 4.480 -0.001 0.000 0.264 215 M C 2.143 178.489 176.300 0.077 0.000 1.067 215 M CA 1.655 57.062 55.300 0.178 0.000 1.131 215 M CB -1.445 31.241 32.600 0.143 0.000 1.368 215 M HN 0.232 nan 8.290 nan 0.000 0.416 216 T N 1.085 115.660 114.554 0.035 0.000 2.788 216 T HA -0.032 4.317 4.350 -0.001 0.000 0.268 216 T C 1.946 176.639 174.700 -0.011 0.000 1.044 216 T CA 1.465 63.573 62.100 0.013 0.000 1.139 216 T CB -0.299 68.573 68.868 0.007 0.000 0.867 216 T HN 0.442 nan 8.240 nan 0.000 0.454 217 A N 1.027 123.823 122.820 -0.041 0.000 1.840 217 A HA -0.032 4.287 4.320 -0.001 0.000 0.214 217 A C 1.725 179.260 177.584 -0.081 0.000 1.198 217 A CA 0.764 52.759 52.037 -0.070 0.000 0.608 217 A CB -0.923 18.014 19.000 -0.105 0.000 0.839 217 A HN 0.592 nan 8.150 nan 0.000 0.443 218 C N 1.663 120.884 119.300 -0.131 0.000 2.896 218 C HA 0.389 4.848 4.460 -0.001 0.000 0.499 218 C C 0.346 175.344 174.990 0.013 0.000 1.022 218 C CA -0.417 58.532 59.018 -0.114 0.000 1.127 218 C CB -2.468 25.083 27.740 -0.315 0.000 1.452 218 C HN 0.492 nan 8.230 nan 0.000 0.580 219 Q N 0.794 120.600 119.800 0.009 0.000 2.309 219 Q HA 0.643 4.983 4.340 -0.001 0.000 0.264 219 Q C 0.491 176.506 176.000 0.025 0.000 1.008 219 Q CA 0.183 56.005 55.803 0.032 0.000 0.853 219 Q CB 2.116 30.866 28.738 0.021 0.000 1.314 219 Q HN 0.883 nan 8.270 nan 0.000 0.448 220 G N 0.000 108.821 108.800 0.035 0.000 5.446 220 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 220 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 220 G CA 0.000 45.116 45.100 0.026 0.000 0.502 220 G HN 0.000 nan 8.290 nan 0.000 0.925