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 1a43_1_A DATA FIRST_RESID 148 DATA SEQUENCE TSILDIRQGP KEPFRDYVDR FYKTLRAEQA SQEVKNWMTE TLLVQNANPD DATA SEQUENCE cKTILKALGP GATLEEMMTA cQ 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 0.000 174.674 174.700 -0.044 0.000 0.000 148 T CA 0.000 62.072 62.100 -0.047 0.000 0.000 148 T CB 0.000 68.841 68.868 -0.044 0.000 0.000 149 S N 1.205 116.873 115.700 -0.053 0.000 2.618 149 S HA 0.205 4.675 4.470 -0.000 0.000 0.242 149 S C 1.459 176.023 174.600 -0.060 0.000 0.972 149 S CA -0.378 57.795 58.200 -0.044 0.000 1.004 149 S CB -0.365 62.812 63.200 -0.038 0.000 0.778 149 S HN 0.544 nan 8.310 nan 0.000 0.459 150 I N 1.318 121.837 120.570 -0.086 0.000 2.500 150 I HA 0.144 4.314 4.170 -0.000 0.000 0.252 150 I C 1.835 177.941 176.117 -0.019 0.000 1.142 150 I CA 0.906 62.128 61.300 -0.131 0.000 1.451 150 I CB -0.191 37.677 38.000 -0.220 0.000 1.093 150 I HN 0.403 nan 8.210 nan 0.000 0.430 151 L N 0.151 121.379 121.223 0.009 0.000 2.349 151 L HA -0.205 4.135 4.340 -0.000 0.000 0.220 151 L C 1.151 178.055 176.870 0.057 0.000 1.130 151 L CA 1.041 55.910 54.840 0.049 0.000 0.791 151 L CB -0.602 41.476 42.059 0.032 0.000 0.918 151 L HN 0.267 nan 8.230 nan 0.000 0.444 152 D N -0.330 120.093 120.400 0.038 0.000 2.339 152 D HA 0.103 4.743 4.640 -0.000 0.000 0.217 152 D C 0.538 176.880 176.300 0.071 0.000 1.050 152 D CA 0.323 54.349 54.000 0.043 0.000 0.856 152 D CB 0.498 41.310 40.800 0.021 0.000 0.922 152 D HN 0.125 nan 8.370 nan 0.000 0.518 153 I N 2.162 122.798 120.570 0.110 0.000 2.282 153 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 153 I C 0.475 176.777 176.117 0.308 0.000 1.090 153 I CA -0.112 61.304 61.300 0.192 0.000 1.231 153 I CB -0.047 38.066 38.000 0.190 0.000 1.434 153 I HN -0.374 nan 8.210 nan 0.000 0.487 154 R N 3.780 124.400 120.500 0.200 0.000 2.589 154 R HA 0.384 4.724 4.340 -0.000 0.000 0.293 154 R C -0.053 176.234 176.300 -0.021 0.000 0.963 154 R CA -0.823 55.332 56.100 0.091 0.000 0.905 154 R CB 2.363 32.679 30.300 0.028 0.000 1.144 154 R HN 0.502 nan 8.270 nan 0.000 0.459 155 Q N 1.046 120.607 119.800 -0.398 0.000 2.313 155 Q HA 0.158 4.498 4.340 -0.000 0.000 0.266 155 Q C 0.029 175.924 176.000 -0.175 0.000 0.989 155 Q CA -0.186 55.328 55.803 -0.483 0.000 0.890 155 Q CB 1.065 29.255 28.738 -0.914 0.000 1.200 155 Q HN 0.825 nan 8.270 nan 0.000 0.396 156 G N 3.910 112.670 108.800 -0.067 0.000 2.664 156 G HA2 0.076 4.036 3.960 -0.000 0.000 0.242 156 G HA3 0.076 4.036 3.960 -0.000 0.000 0.242 156 G C -1.491 173.387 174.900 -0.037 0.000 1.225 156 G CA -0.880 44.202 45.100 -0.030 0.000 0.849 156 G HN 0.665 nan 8.290 nan 0.000 0.581 157 P HA -0.074 nan 4.420 nan 0.000 0.216 157 P C 0.743 178.036 177.300 -0.012 0.000 1.150 157 P CA 1.334 64.422 63.100 -0.020 0.000 0.837 157 P CB 0.355 32.047 31.700 -0.012 0.000 0.786 158 K N -0.217 120.182 120.400 -0.001 0.000 2.676 158 K HA 0.195 4.515 4.320 -0.000 0.000 0.205 158 K C 0.226 176.838 176.600 0.021 0.000 1.084 158 K CA -0.229 56.064 56.287 0.009 0.000 1.057 158 K CB 0.740 33.246 32.500 0.009 0.000 0.791 158 K HN 0.277 nan 8.250 nan 0.000 0.484 159 E N 2.403 122.616 120.200 0.022 0.000 2.289 159 E HA 0.171 4.521 4.350 -0.000 0.000 0.278 159 E C -2.430 174.216 176.600 0.076 0.000 1.032 159 E CA -2.005 54.422 56.400 0.045 0.000 0.854 159 E CB 0.902 30.628 29.700 0.043 0.000 1.046 159 E HN -0.133 nan 8.360 nan 0.000 0.409 160 P HA -0.010 nan 4.420 nan 0.000 0.271 160 P C -0.197 177.224 177.300 0.202 0.000 1.216 160 P CA -0.086 63.090 63.100 0.127 0.000 0.771 160 P CB 0.339 32.097 31.700 0.097 0.000 0.864 161 F N 4.004 124.007 119.950 0.087 0.000 2.154 161 F HA -0.224 4.303 4.527 -0.001 0.000 0.301 161 F C 2.348 178.246 175.800 0.163 0.000 1.087 161 F CA 1.633 59.726 58.000 0.155 0.000 1.274 161 F CB -0.209 38.859 39.000 0.113 0.000 1.009 161 F HN 0.277 nan 8.300 nan 0.000 0.485 162 R N 0.453 121.038 120.500 0.142 0.000 2.080 162 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 162 R C 1.998 178.284 176.300 -0.023 0.000 1.137 162 R CA 2.274 58.394 56.100 0.032 0.000 0.943 162 R CB -0.732 29.614 30.300 0.077 0.000 0.846 162 R HN 0.307 nan 8.270 nan 0.000 0.431 163 D N -0.580 119.839 120.400 0.032 0.000 2.144 163 D HA -0.197 4.443 4.640 -0.000 0.000 0.200 163 D C 1.710 178.032 176.300 0.036 0.000 0.978 163 D CA 1.130 55.151 54.000 0.036 0.000 0.833 163 D CB -0.278 40.557 40.800 0.060 0.000 0.961 163 D HN 0.321 nan 8.370 nan 0.000 0.470 164 Y N 2.142 122.379 120.300 -0.104 0.000 2.224 164 Y HA -0.200 4.350 4.550 -0.001 0.000 0.289 164 Y C 2.069 177.860 175.900 -0.181 0.000 1.146 164 Y CA 0.794 58.814 58.100 -0.132 0.000 1.182 164 Y CB -0.478 37.886 38.460 -0.161 0.000 0.983 164 Y HN -0.237 nan 8.280 nan 0.000 0.524 165 V N 0.782 120.387 119.914 -0.515 0.000 2.307 165 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 165 V C 1.869 177.908 176.094 -0.090 0.000 1.045 165 V CA 2.293 64.317 62.300 -0.459 0.000 1.024 165 V CB -0.755 30.849 31.823 -0.365 0.000 0.651 165 V HN 0.315 nan 8.190 nan 0.000 0.449 166 D N -0.208 120.167 120.400 -0.042 0.000 2.144 166 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 166 D C 2.379 178.690 176.300 0.018 0.000 0.984 166 D CA 1.028 55.045 54.000 0.027 0.000 0.834 166 D CB -0.185 40.624 40.800 0.015 0.000 0.955 166 D HN 0.363 nan 8.370 nan 0.000 0.465 167 R N -0.775 119.716 120.500 -0.015 0.000 2.189 167 R HA -0.010 4.330 4.340 -0.000 0.000 0.218 167 R C 1.710 177.984 176.300 -0.043 0.000 1.074 167 R CA 0.355 56.451 56.100 -0.007 0.000 0.991 167 R CB -0.171 30.152 30.300 0.039 0.000 0.883 167 R HN 0.236 nan 8.270 nan 0.000 0.457 168 F N 0.049 119.810 119.950 -0.314 0.000 2.118 168 F HA -0.089 4.439 4.527 0.000 0.000 0.293 168 F C 1.532 177.086 175.800 -0.409 0.000 1.102 168 F CA 1.193 58.919 58.000 -0.457 0.000 1.247 168 F CB -0.119 38.390 39.000 -0.819 0.000 1.017 168 F HN -0.153 nan 8.300 nan 0.000 0.475 169 Y N 0.198 120.494 120.300 -0.006 0.000 2.457 169 Y HA -0.030 4.520 4.550 0.000 0.000 0.292 169 Y C 2.320 178.172 175.900 -0.080 0.000 1.125 169 Y CA 1.016 59.087 58.100 -0.049 0.000 1.254 169 Y CB -0.613 37.849 38.460 0.004 0.000 1.012 169 Y HN 0.013 nan 8.280 nan 0.000 0.555 170 K N -0.432 119.992 120.400 0.040 0.000 2.217 170 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 170 K C 1.618 178.191 176.600 -0.045 0.000 1.051 170 K CA 1.535 57.826 56.287 0.007 0.000 0.952 170 K CB 0.025 32.528 32.500 0.004 0.000 0.736 170 K HN 0.185 nan 8.250 nan 0.000 0.453 171 T N 1.048 115.534 114.554 -0.115 0.000 2.978 171 T HA -0.032 4.318 4.350 -0.000 0.000 0.262 171 T C 1.447 176.048 174.700 -0.164 0.000 1.063 171 T CA 0.390 62.400 62.100 -0.150 0.000 1.140 171 T CB 0.052 68.790 68.868 -0.217 0.000 0.886 171 T HN 0.027 nan 8.240 nan 0.000 0.470 172 L N 1.367 122.471 121.223 -0.198 0.000 2.093 172 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 172 L C 2.459 179.298 176.870 -0.051 0.000 1.085 172 L CA 1.518 56.270 54.840 -0.146 0.000 0.755 172 L CB -0.645 41.341 42.059 -0.122 0.000 0.904 172 L HN 0.144 nan 8.230 nan 0.000 0.435 173 R N -0.950 119.539 120.500 -0.018 0.000 2.070 173 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 173 R C 2.261 178.550 176.300 -0.019 0.000 1.138 173 R CA 1.416 57.514 56.100 -0.003 0.000 0.936 173 R CB -0.820 29.485 30.300 0.007 0.000 0.839 173 R HN 0.359 nan 8.270 nan 0.000 0.429 174 A N 1.607 124.409 122.820 -0.029 0.000 1.927 174 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 174 A C 1.645 179.209 177.584 -0.033 0.000 1.185 174 A CA 1.755 53.773 52.037 -0.030 0.000 0.639 174 A CB -0.422 18.556 19.000 -0.037 0.000 0.820 174 A HN 0.402 nan 8.150 nan 0.000 0.451 175 E N -0.390 119.782 120.200 -0.046 0.000 2.445 175 E HA 0.098 4.448 4.350 -0.000 0.000 0.189 175 E C -0.578 176.002 176.600 -0.033 0.000 1.069 175 E CA -0.023 56.350 56.400 -0.045 0.000 0.871 175 E CB -0.097 29.565 29.700 -0.064 0.000 0.991 175 E HN 0.669 nan 8.360 nan 0.000 0.481 176 Q N -0.356 119.430 119.800 -0.024 0.000 2.443 176 Q HA -0.217 4.123 4.340 -0.000 0.000 0.337 176 Q C -0.491 175.505 176.000 -0.007 0.000 1.401 176 Q CA 0.199 55.995 55.803 -0.012 0.000 0.943 176 Q CB -1.593 27.139 28.738 -0.010 0.000 1.177 176 Q HN 0.315 nan 8.270 nan 0.000 0.394 177 A N 1.175 123.992 122.820 -0.005 0.000 2.450 177 A HA 0.486 4.806 4.320 -0.000 0.000 0.255 177 A C 0.852 178.453 177.584 0.028 0.000 1.096 177 A CA 0.199 52.241 52.037 0.007 0.000 0.778 177 A CB 0.513 19.517 19.000 0.007 0.000 1.031 177 A HN 0.602 nan 8.150 nan 0.000 0.494 178 S N 1.809 117.528 115.700 0.031 0.000 2.596 178 S HA 0.085 4.555 4.470 -0.000 0.000 0.260 178 S C 0.991 175.628 174.600 0.063 0.000 1.336 178 S CA 0.475 58.698 58.200 0.039 0.000 0.993 178 S CB 0.519 63.740 63.200 0.035 0.000 0.923 178 S HN 0.795 nan 8.310 nan 0.000 0.567 179 Q N 0.305 120.141 119.800 0.059 0.000 2.226 179 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 179 Q C 2.002 178.065 176.000 0.104 0.000 0.975 179 Q CA 2.049 57.894 55.803 0.070 0.000 0.866 179 Q CB -0.348 28.417 28.738 0.046 0.000 0.915 179 Q HN 0.899 nan 8.270 nan 0.000 0.440 180 E N -1.104 119.163 120.200 0.111 0.000 2.072 180 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 180 E C 1.744 178.494 176.600 0.251 0.000 0.985 180 E CA 1.337 57.839 56.400 0.171 0.000 0.801 180 E CB 0.095 29.883 29.700 0.147 0.000 0.750 180 E HN 0.298 nan 8.360 nan 0.000 0.452 181 V N 1.631 121.648 119.914 0.171 0.000 2.343 181 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 181 V C 2.278 178.510 176.094 0.231 0.000 1.051 181 V CA 1.951 64.353 62.300 0.171 0.000 1.036 181 V CB -0.412 31.456 31.823 0.074 0.000 0.654 181 V HN 0.246 nan 8.190 nan 0.000 0.451 182 K N 0.271 120.793 120.400 0.204 0.000 2.152 182 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 182 K C 1.840 178.615 176.600 0.292 0.000 1.048 182 K CA 1.951 58.400 56.287 0.270 0.000 0.933 182 K CB -0.405 32.257 32.500 0.270 0.000 0.721 182 K HN 0.633 nan 8.250 nan 0.000 0.447 183 N N -0.365 118.474 118.700 0.231 0.000 2.188 183 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 183 N C 1.559 177.147 175.510 0.129 0.000 1.018 183 N CA 0.967 54.105 53.050 0.147 0.000 0.858 183 N CB -0.094 38.436 38.487 0.072 0.000 0.989 183 N HN 0.253 nan 8.380 nan 0.000 0.426 184 W N 0.940 122.294 121.300 0.091 0.000 2.418 184 W HA 0.077 4.738 4.660 0.001 0.000 0.292 184 W C 2.190 178.771 176.519 0.103 0.000 1.213 184 W CA 0.424 57.817 57.345 0.080 0.000 1.283 184 W CB -0.049 29.447 29.460 0.061 0.000 1.119 184 W HN 0.021 nan 8.180 nan 0.000 0.542 185 M N -0.459 119.366 119.600 0.375 0.000 2.175 185 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 185 M C 1.780 178.253 176.300 0.288 0.000 1.063 185 M CA 1.536 57.038 55.300 0.336 0.000 1.119 185 M CB -1.919 30.873 32.600 0.319 0.000 1.377 185 M HN -0.106 nan 8.290 nan 0.000 0.415 186 T N 0.588 115.295 114.554 0.255 0.000 2.737 186 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 186 T C 1.668 176.421 174.700 0.088 0.000 1.038 186 T CA 1.108 63.309 62.100 0.168 0.000 1.144 186 T CB -0.124 68.879 68.868 0.226 0.000 0.866 186 T HN 0.360 nan 8.240 nan 0.000 0.434 187 E N 0.949 121.192 120.200 0.071 0.000 2.268 187 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 187 E C 2.272 178.904 176.600 0.053 0.000 0.995 187 E CA 1.530 57.940 56.400 0.017 0.000 0.836 187 E CB -0.239 29.410 29.700 -0.086 0.000 0.763 187 E HN 0.757 nan 8.360 nan 0.000 0.491 188 T N -1.680 112.942 114.554 0.113 0.000 3.518 188 T HA 0.088 4.438 4.350 -0.000 0.000 0.211 188 T C 1.827 176.595 174.700 0.114 0.000 0.940 188 T CA -0.469 61.708 62.100 0.128 0.000 1.307 188 T CB -0.550 68.436 68.868 0.198 0.000 1.392 188 T HN -0.054 nan 8.240 nan 0.000 0.382 189 L N 1.200 122.525 121.223 0.170 0.000 2.043 189 L HA -0.009 4.331 4.340 -0.000 0.000 0.212 189 L C 2.641 179.532 176.870 0.035 0.000 1.075 189 L CA 1.838 56.801 54.840 0.204 0.000 0.752 189 L CB -1.215 41.082 42.059 0.397 0.000 0.891 189 L HN 0.426 nan 8.230 nan 0.000 0.432 190 L N -0.771 120.283 121.223 -0.282 0.000 2.012 190 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 190 L C 2.445 179.276 176.870 -0.065 0.000 1.073 190 L CA 1.600 56.016 54.840 -0.707 0.000 0.748 190 L CB -0.547 41.106 42.059 -0.675 0.000 0.891 190 L HN -0.021 nan 8.230 nan 0.000 0.431 191 V N -0.608 119.314 119.914 0.013 0.000 2.270 191 V HA -0.328 3.792 4.120 -0.000 0.000 0.245 191 V C 2.572 178.704 176.094 0.063 0.000 1.043 191 V CA 2.092 64.434 62.300 0.069 0.000 1.014 191 V CB -0.531 31.317 31.823 0.041 0.000 0.645 191 V HN 0.615 nan 8.190 nan 0.000 0.447 192 Q N 0.109 119.945 119.800 0.060 0.000 2.084 192 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 192 Q C 1.457 177.490 176.000 0.055 0.000 0.978 192 Q CA 1.648 57.485 55.803 0.057 0.000 0.844 192 Q CB -0.051 28.730 28.738 0.070 0.000 0.898 192 Q HN 0.575 nan 8.270 nan 0.000 0.426 193 N N 0.068 118.828 118.700 0.100 0.000 2.413 193 N HA 0.172 4.912 4.740 -0.000 0.000 0.207 193 N C -1.096 174.350 175.510 -0.106 0.000 1.206 193 N CA 0.429 53.536 53.050 0.094 0.000 0.832 193 N CB 0.437 39.079 38.487 0.258 0.000 1.037 193 N HN 0.252 nan 8.380 nan 0.000 0.467 194 A N 0.540 123.279 122.820 -0.134 0.000 2.269 194 A HA 0.469 4.789 4.320 -0.000 0.000 0.319 194 A C 0.417 177.875 177.584 -0.209 0.000 1.110 194 A CA -0.791 51.049 52.037 -0.328 0.000 0.847 194 A CB 0.418 19.406 19.000 -0.021 0.000 1.161 194 A HN 0.416 nan 8.150 nan 0.000 0.497 195 N N 0.807 119.383 118.700 -0.206 0.000 2.415 195 N HA 0.209 4.949 4.740 -0.000 0.000 0.248 195 N C -2.356 173.107 175.510 -0.077 0.000 1.271 195 N CA -1.129 51.850 53.050 -0.118 0.000 0.913 195 N CB -0.217 38.215 38.487 -0.093 0.000 1.129 195 N HN 0.170 nan 8.380 nan 0.000 0.444 196 P HA -0.208 nan 4.420 nan 0.000 0.219 196 P C 0.360 177.633 177.300 -0.045 0.000 1.161 196 P CA 1.758 64.832 63.100 -0.043 0.000 0.909 196 P CB 0.076 31.757 31.700 -0.033 0.000 0.793 197 D N -1.869 118.503 120.400 -0.046 0.000 2.097 197 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 197 D C 2.096 178.354 176.300 -0.070 0.000 0.984 197 D CA 0.842 54.812 54.000 -0.050 0.000 0.826 197 D CB -1.226 39.548 40.800 -0.042 0.000 0.973 197 D HN 0.122 nan 8.370 nan 0.000 0.460 198 c N 0.855 119.404 118.600 -0.085 0.000 2.432 198 c HA -0.082 4.488 4.570 -0.000 0.000 0.277 198 c C 2.483 176.499 174.090 -0.123 0.000 1.249 198 c CA 0.954 57.201 56.329 -0.137 0.000 1.725 198 c CB -0.842 41.580 42.510 -0.147 0.000 2.028 198 c HN 0.266 nan 8.230 nan 0.000 0.477 199 K N -0.459 119.895 120.400 -0.078 0.000 2.152 199 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 199 K C 1.811 178.382 176.600 -0.049 0.000 1.048 199 K CA 2.067 58.324 56.287 -0.051 0.000 0.933 199 K CB -0.198 32.281 32.500 -0.035 0.000 0.721 199 K HN 0.540 nan 8.250 nan 0.000 0.447 200 T N 1.136 115.659 114.554 -0.052 0.000 2.851 200 T HA 0.005 4.355 4.350 -0.000 0.000 0.262 200 T C 1.780 176.448 174.700 -0.054 0.000 1.043 200 T CA 1.118 63.192 62.100 -0.044 0.000 1.140 200 T CB -0.041 68.804 68.868 -0.039 0.000 0.872 200 T HN 0.167 nan 8.240 nan 0.000 0.446 201 I N 0.998 121.523 120.570 -0.075 0.000 2.142 201 I HA -0.139 4.031 4.170 -0.000 0.000 0.240 201 I C 2.323 178.385 176.117 -0.092 0.000 1.078 201 I CA 1.295 62.542 61.300 -0.088 0.000 1.343 201 I CB -0.490 37.439 38.000 -0.117 0.000 1.046 201 I HN 0.190 nan 8.210 nan 0.000 0.405 202 L N 0.407 121.563 121.223 -0.113 0.000 2.012 202 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 202 L C 2.652 179.491 176.870 -0.052 0.000 1.073 202 L CA 1.370 56.153 54.840 -0.094 0.000 0.748 202 L CB -0.751 41.253 42.059 -0.091 0.000 0.891 202 L HN 0.223 nan 8.230 nan 0.000 0.431 203 K N 0.151 120.526 120.400 -0.041 0.000 2.209 203 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 203 K C 2.091 178.675 176.600 -0.027 0.000 1.048 203 K CA 1.365 57.636 56.287 -0.025 0.000 0.940 203 K CB -0.177 32.312 32.500 -0.020 0.000 0.729 203 K HN 0.312 nan 8.250 nan 0.000 0.451 204 A N 1.019 123.818 122.820 -0.036 0.000 1.929 204 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 204 A C 2.152 179.717 177.584 -0.033 0.000 1.176 204 A CA 0.687 52.704 52.037 -0.033 0.000 0.628 204 A CB -0.404 18.574 19.000 -0.037 0.000 0.816 204 A HN 0.176 nan 8.150 nan 0.000 0.444 205 L N -0.952 120.247 121.223 -0.039 0.000 2.261 205 L HA 0.027 4.367 4.340 -0.000 0.000 0.216 205 L C 1.318 178.171 176.870 -0.029 0.000 1.114 205 L CA 0.679 55.497 54.840 -0.037 0.000 0.777 205 L CB -1.015 41.018 42.059 -0.044 0.000 0.910 205 L HN 0.653 nan 8.230 nan 0.000 0.440 206 G N -0.007 108.777 108.800 -0.026 0.000 2.692 206 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 206 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 206 G C -2.645 172.239 174.900 -0.026 0.000 1.243 206 G CA -0.889 44.197 45.100 -0.024 0.000 0.782 206 G HN 0.041 nan 8.290 nan 0.000 0.625 207 P HA 0.465 nan 4.420 nan 0.000 0.271 207 P C 0.870 178.140 177.300 -0.050 0.000 1.226 207 P CA 1.315 64.391 63.100 -0.041 0.000 0.765 207 P CB 0.958 32.630 31.700 -0.046 0.000 0.835 208 G N 1.465 110.233 108.800 -0.053 0.000 2.145 208 G HA2 0.089 4.049 3.960 -0.000 0.000 0.145 208 G HA3 0.089 4.049 3.960 -0.000 0.000 0.145 208 G C 0.097 174.976 174.900 -0.034 0.000 1.017 208 G CA -0.143 44.925 45.100 -0.054 0.000 0.682 208 G HN 0.842 nan 8.290 nan 0.000 0.504 209 A N 0.376 123.182 122.820 -0.023 0.000 2.293 209 A HA 0.903 5.223 4.320 -0.000 0.000 0.302 209 A C 0.932 178.516 177.584 -0.000 0.000 1.119 209 A CA 0.688 52.717 52.037 -0.013 0.000 0.823 209 A CB 0.598 19.591 19.000 -0.013 0.000 1.097 209 A HN 1.725 nan 8.150 nan 0.000 0.491 210 T N -0.336 114.220 114.554 0.003 0.000 2.788 210 T HA 0.277 4.627 4.350 -0.000 0.000 0.287 210 T C 1.079 175.802 174.700 0.038 0.000 1.007 210 T CA -0.087 62.021 62.100 0.013 0.000 1.005 210 T CB 0.385 69.255 68.868 0.004 0.000 1.012 210 T HN 0.695 nan 8.240 nan 0.000 0.530 211 L N 0.329 121.580 121.223 0.047 0.000 2.131 211 L HA 0.042 4.381 4.340 -0.000 0.000 0.210 211 L C 2.575 179.502 176.870 0.094 0.000 1.092 211 L CA 1.888 56.780 54.840 0.087 0.000 0.759 211 L CB -1.049 41.037 42.059 0.046 0.000 0.903 211 L HN 0.958 nan 8.230 nan 0.000 0.435 212 E N -0.828 119.402 120.200 0.050 0.000 2.208 212 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 212 E C 1.836 178.463 176.600 0.044 0.000 0.988 212 E CA 0.854 57.283 56.400 0.048 0.000 0.828 212 E CB 0.106 29.820 29.700 0.022 0.000 0.763 212 E HN 0.653 nan 8.360 nan 0.000 0.478 213 E N -0.136 120.082 120.200 0.031 0.000 2.112 213 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 213 E C 2.093 178.693 176.600 -0.001 0.000 0.979 213 E CA 0.800 57.206 56.400 0.010 0.000 0.814 213 E CB 0.065 29.765 29.700 -0.001 0.000 0.762 213 E HN 0.305 nan 8.360 nan 0.000 0.460 214 M N 0.014 119.629 119.600 0.025 0.000 2.086 214 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 214 M C 2.356 178.610 176.300 -0.077 0.000 1.067 214 M CA 1.446 56.731 55.300 -0.025 0.000 1.116 214 M CB -0.232 32.435 32.600 0.112 0.000 1.348 214 M HN 0.170 nan 8.290 nan 0.000 0.407 215 M N -0.891 118.801 119.600 0.153 0.000 2.213 215 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 215 M C 2.001 178.345 176.300 0.074 0.000 1.062 215 M CA 1.438 56.881 55.300 0.237 0.000 1.105 215 M CB -0.686 32.070 32.600 0.260 0.000 1.385 215 M HN 0.280 nan 8.290 nan 0.000 0.417 216 T N 0.651 115.221 114.554 0.026 0.000 2.812 216 T HA -0.003 4.347 4.350 -0.000 0.000 0.264 216 T C 1.813 176.491 174.700 -0.037 0.000 1.042 216 T CA 1.428 63.530 62.100 0.002 0.000 1.140 216 T CB -0.154 68.715 68.868 0.002 0.000 0.870 216 T HN 0.490 nan 8.240 nan 0.000 0.445 217 A N -0.315 122.459 122.820 -0.076 0.000 2.121 217 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 217 A C 1.863 179.361 177.584 -0.144 0.000 1.154 217 A CA 0.803 52.777 52.037 -0.105 0.000 0.679 217 A CB -0.497 18.432 19.000 -0.118 0.000 0.795 217 A HN 0.587 nan 8.150 nan 0.000 0.458 218 c N 0.604 119.086 118.600 -0.196 0.000 2.859 218 c HA 0.287 4.857 4.570 -0.000 0.000 0.256 218 c C 0.892 174.946 174.090 -0.061 0.000 1.660 218 c CA -0.713 55.491 56.329 -0.208 0.000 1.755 218 c CB -1.543 40.662 42.510 -0.507 0.000 3.127 218 c HN 0.779 nan 8.230 nan 0.000 0.494 219 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 219 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 219 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 219 Q CB 0.000 28.759 28.738 0.034 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481