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 3ds4_1_A DATA FIRST_RESID 148 DATA SEQUENCE TSILDIRQGP KEPFRDYVDR FYKTLRAEQA SQEVKNWMTE TLLVQNANPD DATA SEQUENCE CKTILKALGP GATSEEMMTA CQGVGGP 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 -0.054 0.000 0.000 148 T CA 0.000 62.072 62.100 -0.047 0.000 0.000 148 T CB 0.000 68.844 68.868 -0.040 0.000 0.000 149 S N 0.316 115.981 115.700 -0.059 0.000 2.548 149 S HA 0.630 5.084 4.470 -0.026 0.000 0.276 149 S C 0.682 175.226 174.600 -0.094 0.000 1.129 149 S CA -0.719 57.442 58.200 -0.064 0.000 0.931 149 S CB 1.489 64.667 63.200 -0.037 0.000 1.068 149 S HN 0.305 nan 8.310 nan 0.000 0.480 150 I N 5.213 125.701 120.570 -0.137 0.000 2.454 150 I HA -0.008 4.146 4.170 -0.026 0.000 0.254 150 I C 1.645 177.685 176.117 -0.128 0.000 1.156 150 I CA 1.371 62.535 61.300 -0.226 0.000 1.433 150 I CB -0.260 37.547 38.000 -0.321 0.000 1.082 150 I HN 0.809 nan 8.210 nan 0.000 0.432 151 L N -0.200 120.988 121.223 -0.059 0.000 2.362 151 L HA -0.148 4.176 4.340 -0.026 0.000 0.219 151 L C 1.347 178.224 176.870 0.011 0.000 1.134 151 L CA 0.767 55.602 54.840 -0.008 0.000 0.807 151 L CB -0.796 41.266 42.059 0.005 0.000 0.927 151 L HN 0.187 nan 8.230 nan 0.000 0.447 152 D N 0.109 120.507 120.400 -0.004 0.000 2.349 152 D HA 0.073 4.698 4.640 -0.026 0.000 0.224 152 D C 0.578 176.905 176.300 0.045 0.000 1.029 152 D CA 0.571 54.579 54.000 0.014 0.000 0.879 152 D CB 0.390 41.189 40.800 -0.002 0.000 0.906 152 D HN 0.136 nan 8.370 nan 0.000 0.528 153 I N 1.719 122.332 120.570 0.072 0.000 2.306 153 I HA 0.275 4.429 4.170 -0.026 0.000 0.288 153 I C 0.297 176.603 176.117 0.314 0.000 1.036 153 I CA -0.263 61.138 61.300 0.169 0.000 1.221 153 I CB 0.545 38.616 38.000 0.119 0.000 1.385 153 I HN -0.358 nan 8.210 nan 0.000 0.472 154 R N 3.892 124.540 120.500 0.248 0.000 2.686 154 R HA 0.386 4.711 4.340 -0.026 0.000 0.283 154 R C -0.386 175.904 176.300 -0.017 0.000 0.978 154 R CA -0.844 55.339 56.100 0.138 0.000 0.897 154 R CB 2.708 33.036 30.300 0.047 0.000 1.192 154 R HN 0.520 nan 8.270 nan 0.000 0.457 155 Q N 1.073 120.595 119.800 -0.464 0.000 2.304 155 Q HA 0.218 4.542 4.340 -0.026 0.000 0.260 155 Q C -0.054 175.820 176.000 -0.210 0.000 0.965 155 Q CA -0.205 55.261 55.803 -0.562 0.000 0.898 155 Q CB 1.101 29.231 28.738 -1.013 0.000 1.196 155 Q HN 0.831 nan 8.270 nan 0.000 0.402 156 G N 3.899 112.643 108.800 -0.093 0.000 2.527 156 G HA2 0.144 4.088 3.960 -0.026 0.000 0.248 156 G HA3 0.144 4.088 3.960 -0.026 0.000 0.248 156 G C -1.657 173.214 174.900 -0.049 0.000 1.231 156 G CA -1.021 44.051 45.100 -0.047 0.000 0.838 156 G HN 0.653 nan 8.290 nan 0.000 0.570 157 P HA -0.060 nan 4.420 nan 0.000 0.220 157 P C 0.937 178.229 177.300 -0.015 0.000 1.148 157 P CA 1.277 64.360 63.100 -0.028 0.000 0.803 157 P CB 0.368 32.055 31.700 -0.021 0.000 0.782 158 K N -0.628 119.769 120.400 -0.005 0.000 2.358 158 K HA 0.109 4.414 4.320 -0.026 0.000 0.200 158 K C 0.746 177.357 176.600 0.018 0.000 1.030 158 K CA -0.173 56.118 56.287 0.006 0.000 1.097 158 K CB 0.520 33.023 32.500 0.006 0.000 0.862 158 K HN 0.170 nan 8.250 nan 0.000 0.534 159 E N 2.825 123.036 120.200 0.018 0.000 2.290 159 E HA 0.098 4.432 4.350 -0.026 0.000 0.277 159 E C -2.503 174.139 176.600 0.070 0.000 1.035 159 E CA -2.429 53.995 56.400 0.039 0.000 0.873 159 E CB 0.700 30.422 29.700 0.036 0.000 1.029 159 E HN -0.160 nan 8.360 nan 0.000 0.419 160 P HA -0.092 nan 4.420 nan 0.000 0.264 160 P C -0.117 177.287 177.300 0.173 0.000 1.183 160 P CA 0.190 63.357 63.100 0.112 0.000 0.763 160 P CB 0.273 32.022 31.700 0.081 0.000 0.807 161 F N 5.070 125.060 119.950 0.065 0.000 2.161 161 F HA -0.261 4.258 4.527 -0.012 0.000 0.300 161 F C 2.068 177.943 175.800 0.124 0.000 1.089 161 F CA 1.715 59.786 58.000 0.119 0.000 1.282 161 F CB -0.227 38.817 39.000 0.073 0.000 1.010 161 F HN 0.249 nan 8.300 nan 0.000 0.485 162 R N 0.029 120.573 120.500 0.074 0.000 2.096 162 R HA -0.145 4.179 4.340 -0.026 0.000 0.235 162 R C 1.613 177.873 176.300 -0.067 0.000 1.127 162 R CA 1.930 58.007 56.100 -0.037 0.000 0.968 162 R CB -1.410 28.909 30.300 0.032 0.000 0.861 162 R HN 0.174 nan 8.270 nan 0.000 0.440 163 D N -0.188 120.213 120.400 0.002 0.000 2.149 163 D HA -0.148 4.477 4.640 -0.026 0.000 0.201 163 D C 1.638 177.955 176.300 0.029 0.000 0.972 163 D CA 1.103 55.116 54.000 0.021 0.000 0.835 163 D CB -0.407 40.423 40.800 0.051 0.000 0.966 163 D HN 0.301 nan 8.370 nan 0.000 0.476 164 Y N 1.649 121.880 120.300 -0.116 0.000 2.163 164 Y HA -0.187 4.341 4.550 -0.037 0.000 0.288 164 Y C 2.049 177.856 175.900 -0.155 0.000 1.136 164 Y CA 1.051 59.079 58.100 -0.120 0.000 1.147 164 Y CB -0.492 37.886 38.460 -0.137 0.000 0.987 164 Y HN -0.195 nan 8.280 nan 0.000 0.509 165 V N 0.877 120.437 119.914 -0.590 0.000 2.407 165 V HA -0.292 3.813 4.120 -0.026 0.000 0.248 165 V C 2.111 178.081 176.094 -0.206 0.000 1.055 165 V CA 2.214 64.161 62.300 -0.587 0.000 1.049 165 V CB -0.933 30.523 31.823 -0.612 0.000 0.662 165 V HN 0.470 nan 8.190 nan 0.000 0.455 166 D N 0.058 120.385 120.400 -0.121 0.000 2.104 166 D HA -0.203 4.421 4.640 -0.026 0.000 0.194 166 D C 2.385 178.714 176.300 0.048 0.000 0.994 166 D CA 1.540 55.545 54.000 0.008 0.000 0.830 166 D CB -0.071 40.730 40.800 0.003 0.000 0.959 166 D HN 0.335 nan 8.370 nan 0.000 0.452 167 R N -0.889 119.613 120.500 0.004 0.000 2.081 167 R HA -0.093 4.231 4.340 -0.026 0.000 0.235 167 R C 2.361 178.656 176.300 -0.007 0.000 1.131 167 R CA 1.090 57.195 56.100 0.009 0.000 0.960 167 R CB -0.640 29.683 30.300 0.039 0.000 0.856 167 R HN 0.289 nan 8.270 nan 0.000 0.436 168 F N 0.689 120.512 119.950 -0.212 0.000 2.069 168 F HA -0.327 4.193 4.527 -0.011 0.000 0.298 168 F C 2.378 178.120 175.800 -0.097 0.000 1.113 168 F CA 1.674 59.541 58.000 -0.222 0.000 1.214 168 F CB -0.434 38.295 39.000 -0.452 0.000 0.978 168 F HN -0.015 nan 8.300 nan 0.000 0.474 169 Y N 1.386 121.725 120.300 0.065 0.000 2.097 169 Y HA -0.251 4.286 4.550 -0.022 0.000 0.282 169 Y C 2.315 178.178 175.900 -0.060 0.000 1.152 169 Y CA 2.213 60.322 58.100 0.015 0.000 1.136 169 Y CB -0.709 37.753 38.460 0.003 0.000 0.975 169 Y HN 0.022 nan 8.280 nan 0.000 0.498 170 K N -0.930 119.365 120.400 -0.176 0.000 2.057 170 K HA -0.131 4.173 4.320 -0.026 0.000 0.207 170 K C 1.998 178.445 176.600 -0.255 0.000 1.049 170 K CA 1.891 58.011 56.287 -0.277 0.000 0.931 170 K CB -0.344 32.091 32.500 -0.109 0.000 0.714 170 K HN 0.293 nan 8.250 nan 0.000 0.440 171 T N 1.712 116.136 114.554 -0.216 0.000 2.777 171 T HA -0.110 4.225 4.350 -0.026 0.000 0.266 171 T C 1.655 176.193 174.700 -0.270 0.000 1.040 171 T CA 0.851 62.817 62.100 -0.223 0.000 1.141 171 T CB -0.138 68.593 68.868 -0.228 0.000 0.868 171 T HN 0.045 nan 8.240 nan 0.000 0.444 172 L N 1.289 122.305 121.223 -0.345 0.000 2.141 172 L HA 0.097 4.421 4.340 -0.026 0.000 0.209 172 L C 2.390 179.125 176.870 -0.225 0.000 1.094 172 L CA 1.468 56.128 54.840 -0.301 0.000 0.763 172 L CB -0.557 41.319 42.059 -0.306 0.000 0.908 172 L HN 0.076 nan 8.230 nan 0.000 0.437 173 R N -0.652 119.662 120.500 -0.310 0.000 2.103 173 R HA -0.155 4.170 4.340 -0.026 0.000 0.242 173 R C 2.075 178.269 176.300 -0.178 0.000 1.142 173 R CA 1.520 57.452 56.100 -0.281 0.000 0.960 173 R CB -0.595 29.456 30.300 -0.415 0.000 0.858 173 R HN 0.487 nan 8.270 nan 0.000 0.439 174 A N 0.751 123.467 122.820 -0.173 0.000 2.123 174 A HA -0.049 4.255 4.320 -0.026 0.000 0.214 174 A C 0.751 178.277 177.584 -0.098 0.000 1.152 174 A CA 0.027 51.992 52.037 -0.120 0.000 0.728 174 A CB -0.019 18.914 19.000 -0.113 0.000 0.814 174 A HN 0.183 nan 8.150 nan 0.000 0.464 175 E N 1.272 121.405 120.200 -0.111 0.000 2.392 175 E HA 0.118 4.452 4.350 -0.026 0.000 0.264 175 E C -0.330 176.237 176.600 -0.055 0.000 1.024 175 E CA 0.001 56.350 56.400 -0.086 0.000 0.903 175 E CB 0.357 29.994 29.700 -0.106 0.000 0.963 175 E HN 0.295 nan 8.360 nan 0.000 0.432 176 Q N 1.971 121.749 119.800 -0.036 0.000 2.323 176 Q HA 0.532 4.856 4.340 -0.026 0.000 0.257 176 Q C -0.917 175.080 176.000 -0.005 0.000 1.022 176 Q CA -0.222 55.569 55.803 -0.020 0.000 0.919 176 Q CB 1.068 29.796 28.738 -0.016 0.000 1.220 176 Q HN 0.526 nan 8.270 nan 0.000 0.427 177 A N 1.701 124.522 122.820 0.002 0.000 2.590 177 A HA 0.524 4.829 4.320 -0.026 0.000 0.294 177 A C -0.313 177.285 177.584 0.023 0.000 1.046 177 A CA -0.573 51.478 52.037 0.023 0.000 0.684 177 A CB 0.664 19.691 19.000 0.045 0.000 1.279 177 A HN 0.672 nan 8.150 nan 0.000 0.415 178 S N 0.362 116.080 115.700 0.029 0.000 2.584 178 S HA 0.193 4.647 4.470 -0.026 0.000 0.270 178 S C 1.036 175.662 174.600 0.045 0.000 1.346 178 S CA 0.735 58.951 58.200 0.028 0.000 1.018 178 S CB 0.883 64.095 63.200 0.020 0.000 0.899 178 S HN 0.977 nan 8.310 nan 0.000 0.542 179 Q N 1.003 120.827 119.800 0.040 0.000 2.096 179 Q HA -0.243 4.082 4.340 -0.026 0.000 0.204 179 Q C 2.100 178.145 176.000 0.075 0.000 0.982 179 Q CA 2.133 57.968 55.803 0.053 0.000 0.850 179 Q CB -0.286 28.478 28.738 0.044 0.000 0.901 179 Q HN 0.985 nan 8.270 nan 0.000 0.422 180 E N -0.814 119.425 120.200 0.066 0.000 2.077 180 E HA -0.161 4.173 4.350 -0.026 0.000 0.193 180 E C 1.976 178.661 176.600 0.141 0.000 0.989 180 E CA 1.509 57.959 56.400 0.083 0.000 0.800 180 E CB -0.343 29.383 29.700 0.042 0.000 0.746 180 E HN 0.192 nan 8.360 nan 0.000 0.452 181 V N 1.819 121.811 119.914 0.131 0.000 2.358 181 V HA -0.226 3.878 4.120 -0.026 0.000 0.246 181 V C 2.328 178.602 176.094 0.301 0.000 1.047 181 V CA 2.060 64.502 62.300 0.238 0.000 1.035 181 V CB -0.477 31.440 31.823 0.155 0.000 0.658 181 V HN 0.248 nan 8.190 nan 0.000 0.452 182 K N 0.063 120.569 120.400 0.176 0.000 2.097 182 K HA -0.170 4.134 4.320 -0.026 0.000 0.206 182 K C 2.040 178.742 176.600 0.169 0.000 1.049 182 K CA 1.509 57.881 56.287 0.141 0.000 0.933 182 K CB -0.339 32.212 32.500 0.085 0.000 0.717 182 K HN 0.418 nan 8.250 nan 0.000 0.442 183 N N 0.500 119.304 118.700 0.174 0.000 2.084 183 N HA -0.193 4.531 4.740 -0.026 0.000 0.190 183 N C 1.402 177.036 175.510 0.207 0.000 1.030 183 N CA 1.133 54.283 53.050 0.167 0.000 0.849 183 N CB -0.425 38.148 38.487 0.143 0.000 1.012 183 N HN 0.358 nan 8.380 nan 0.000 0.423 184 W N 1.638 122.974 121.300 0.061 0.000 2.358 184 W HA -0.004 4.643 4.660 -0.022 0.000 0.303 184 W C 2.155 178.726 176.519 0.087 0.000 1.208 184 W CA 1.106 58.487 57.345 0.061 0.000 1.274 184 W CB -0.327 29.160 29.460 0.045 0.000 1.138 184 W HN -0.039 nan 8.180 nan 0.000 0.515 185 M N 0.084 119.662 119.600 -0.036 0.000 2.108 185 M HA -0.231 4.233 4.480 -0.026 0.000 0.261 185 M C 1.917 178.221 176.300 0.007 0.000 1.066 185 M CA 2.456 57.637 55.300 -0.198 0.000 1.107 185 M CB -0.860 31.746 32.600 0.009 0.000 1.356 185 M HN -0.086 nan 8.290 nan 0.000 0.406 186 T N -0.171 114.455 114.554 0.121 0.000 2.737 186 T HA -0.121 4.213 4.350 -0.026 0.000 0.265 186 T C 1.555 176.219 174.700 -0.060 0.000 1.038 186 T CA 1.300 63.470 62.100 0.118 0.000 1.144 186 T CB -0.279 68.680 68.868 0.153 0.000 0.866 186 T HN 0.457 nan 8.240 nan 0.000 0.434 187 E N 0.618 120.790 120.200 -0.047 0.000 2.153 187 E HA -0.123 4.211 4.350 -0.026 0.000 0.194 187 E C 2.453 178.985 176.600 -0.114 0.000 0.988 187 E CA 1.621 57.987 56.400 -0.055 0.000 0.811 187 E CB -0.073 29.632 29.700 0.009 0.000 0.746 187 E HN 0.683 nan 8.360 nan 0.000 0.466 188 T N -1.549 112.867 114.554 -0.230 0.000 3.082 188 T HA 0.082 4.417 4.350 -0.026 0.000 0.235 188 T C 1.999 176.598 174.700 -0.169 0.000 0.991 188 T CA -0.185 61.767 62.100 -0.247 0.000 1.220 188 T CB -0.518 68.070 68.868 -0.465 0.000 0.909 188 T HN -0.008 nan 8.240 nan 0.000 0.424 189 L N 0.647 121.775 121.223 -0.158 0.000 2.083 189 L HA 0.059 4.384 4.340 -0.026 0.000 0.209 189 L C 2.650 179.528 176.870 0.012 0.000 1.083 189 L CA 0.888 55.734 54.840 0.010 0.000 0.752 189 L CB -0.607 41.561 42.059 0.182 0.000 0.899 189 L HN 0.222 nan 8.230 nan 0.000 0.433 190 L N -0.574 120.497 121.223 -0.254 0.000 2.012 190 L HA -0.187 4.138 4.340 -0.026 0.000 0.210 190 L C 2.332 179.182 176.870 -0.034 0.000 1.073 190 L CA 1.726 56.251 54.840 -0.526 0.000 0.748 190 L CB -0.311 41.241 42.059 -0.845 0.000 0.891 190 L HN -0.070 nan 8.230 nan 0.000 0.431 191 V N -0.719 119.178 119.914 -0.028 0.000 2.379 191 V HA -0.285 3.819 4.120 -0.026 0.000 0.245 191 V C 2.507 178.619 176.094 0.030 0.000 1.044 191 V CA 1.843 64.162 62.300 0.030 0.000 1.036 191 V CB -0.659 31.160 31.823 -0.007 0.000 0.664 191 V HN 0.613 nan 8.190 nan 0.000 0.453 192 Q N 0.386 120.193 119.800 0.011 0.000 2.135 192 Q HA -0.233 4.091 4.340 -0.026 0.000 0.204 192 Q C 1.554 177.573 176.000 0.031 0.000 0.981 192 Q CA 1.960 57.771 55.803 0.013 0.000 0.856 192 Q CB -0.031 28.708 28.738 0.002 0.000 0.902 192 Q HN 0.605 nan 8.270 nan 0.000 0.425 193 N N -0.357 118.391 118.700 0.080 0.000 2.270 193 N HA 0.189 4.914 4.740 -0.026 0.000 0.198 193 N C -0.749 174.726 175.510 -0.058 0.000 1.117 193 N CA 0.508 53.606 53.050 0.081 0.000 0.845 193 N CB 0.520 39.134 38.487 0.212 0.000 0.980 193 N HN 0.241 nan 8.380 nan 0.000 0.486 194 A N 1.114 123.905 122.820 -0.050 0.000 2.366 194 A HA 0.297 4.602 4.320 -0.026 0.000 0.249 194 A C 0.666 178.154 177.584 -0.160 0.000 1.084 194 A CA -0.592 51.330 52.037 -0.192 0.000 0.794 194 A CB 0.094 19.137 19.000 0.073 0.000 1.034 194 A HN 0.425 nan 8.150 nan 0.000 0.491 195 N N 1.132 119.726 118.700 -0.177 0.000 2.371 195 N HA 0.192 4.917 4.740 -0.026 0.000 0.243 195 N C -2.359 173.110 175.510 -0.069 0.000 1.287 195 N CA -1.193 51.792 53.050 -0.107 0.000 0.911 195 N CB -0.346 38.085 38.487 -0.093 0.000 1.142 195 N HN 0.177 nan 8.380 nan 0.000 0.451 196 P HA -0.129 nan 4.420 nan 0.000 0.215 196 P C 0.392 177.663 177.300 -0.049 0.000 1.157 196 P CA 1.495 64.568 63.100 -0.044 0.000 0.874 196 P CB 0.116 31.795 31.700 -0.035 0.000 0.790 197 D N -1.471 118.898 120.400 -0.051 0.000 2.117 197 D HA -0.102 4.523 4.640 -0.026 0.000 0.198 197 D C 2.030 178.277 176.300 -0.088 0.000 0.982 197 D CA 0.878 54.842 54.000 -0.059 0.000 0.828 197 D CB -1.034 39.737 40.800 -0.049 0.000 0.967 197 D HN 0.123 nan 8.370 nan 0.000 0.464 198 C N 0.681 119.921 119.300 -0.099 0.000 2.425 198 C HA -0.068 4.376 4.460 -0.026 0.000 0.277 198 C C 2.518 177.412 174.990 -0.161 0.000 1.280 198 C CA 0.287 59.198 59.018 -0.178 0.000 1.744 198 C CB -0.565 27.086 27.740 -0.148 0.000 1.989 198 C HN 0.345 nan 8.230 nan 0.000 0.491 199 K N 0.593 120.940 120.400 -0.088 0.000 2.063 199 K HA -0.172 4.133 4.320 -0.026 0.000 0.208 199 K C 1.929 178.488 176.600 -0.069 0.000 1.048 199 K CA 1.924 58.174 56.287 -0.062 0.000 0.928 199 K CB -0.270 32.206 32.500 -0.040 0.000 0.713 199 K HN 0.441 nan 8.250 nan 0.000 0.442 200 T N 1.388 115.902 114.554 -0.068 0.000 2.684 200 T HA -0.143 4.192 4.350 -0.026 0.000 0.267 200 T C 1.809 176.464 174.700 -0.075 0.000 1.036 200 T CA 1.695 63.759 62.100 -0.060 0.000 1.148 200 T CB -0.197 68.640 68.868 -0.052 0.000 0.863 200 T HN 0.189 nan 8.240 nan 0.000 0.436 201 I N 0.656 121.163 120.570 -0.104 0.000 2.179 201 I HA -0.145 4.010 4.170 -0.026 0.000 0.242 201 I C 2.292 178.333 176.117 -0.127 0.000 1.088 201 I CA 1.220 62.447 61.300 -0.122 0.000 1.357 201 I CB -0.438 37.463 38.000 -0.166 0.000 1.051 201 I HN 0.188 nan 8.210 nan 0.000 0.409 202 L N 0.366 121.498 121.223 -0.152 0.000 2.046 202 L HA -0.224 4.101 4.340 -0.026 0.000 0.208 202 L C 2.553 179.380 176.870 -0.071 0.000 1.077 202 L CA 1.557 56.322 54.840 -0.124 0.000 0.747 202 L CB -0.580 41.410 42.059 -0.116 0.000 0.896 202 L HN 0.183 nan 8.230 nan 0.000 0.432 203 K N -0.058 120.307 120.400 -0.058 0.000 2.097 203 K HA -0.094 4.210 4.320 -0.026 0.000 0.205 203 K C 2.227 178.806 176.600 -0.035 0.000 1.050 203 K CA 1.235 57.499 56.287 -0.038 0.000 0.938 203 K CB -0.202 32.279 32.500 -0.031 0.000 0.718 203 K HN 0.274 nan 8.250 nan 0.000 0.442 204 A N 1.268 124.062 122.820 -0.043 0.000 1.930 204 A HA -0.085 4.219 4.320 -0.026 0.000 0.217 204 A C 2.079 179.641 177.584 -0.037 0.000 1.175 204 A CA 1.024 53.038 52.037 -0.038 0.000 0.627 204 A CB -0.500 18.475 19.000 -0.042 0.000 0.815 204 A HN 0.134 nan 8.150 nan 0.000 0.443 205 L N -1.080 120.114 121.223 -0.047 0.000 2.046 205 L HA 0.084 4.408 4.340 -0.026 0.000 0.208 205 L C 1.465 178.318 176.870 -0.029 0.000 1.077 205 L CA 0.922 55.737 54.840 -0.042 0.000 0.747 205 L CB -0.853 41.173 42.059 -0.055 0.000 0.896 205 L HN 0.674 nan 8.230 nan 0.000 0.432 206 G N -1.410 107.374 108.800 -0.027 0.000 2.699 206 G HA2 -0.156 3.789 3.960 -0.026 0.000 0.686 206 G HA3 -0.156 3.789 3.960 -0.026 0.000 0.686 206 G C -2.096 172.797 174.900 -0.012 0.000 1.301 206 G CA -0.326 44.765 45.100 -0.016 0.000 0.816 206 G HN 0.053 nan 8.290 nan 0.000 0.595 207 P HA 0.031 nan 4.420 nan 0.000 0.230 207 P C 1.670 178.972 177.300 0.004 0.000 1.158 207 P CA 1.671 64.772 63.100 0.001 0.000 0.769 207 P CB -0.121 31.585 31.700 0.010 0.000 0.807 208 G N 0.073 108.874 108.800 0.001 0.000 2.744 208 G HA2 0.166 4.110 3.960 -0.026 0.000 0.211 208 G HA3 0.166 4.110 3.960 -0.026 0.000 0.211 208 G C 0.747 175.646 174.900 -0.001 0.000 1.143 208 G CA 0.254 45.355 45.100 0.002 0.000 0.788 208 G HN 0.480 nan 8.290 nan 0.000 0.534 209 A N 0.975 123.792 122.820 -0.005 0.000 2.462 209 A HA 0.517 4.821 4.320 -0.026 0.000 0.243 209 A C 1.066 178.649 177.584 -0.002 0.000 1.076 209 A CA 0.418 52.450 52.037 -0.007 0.000 0.773 209 A CB 0.025 19.015 19.000 -0.016 0.000 1.010 209 A HN 0.493 nan 8.150 nan 0.000 0.493 210 T N -0.076 114.477 114.554 -0.002 0.000 2.816 210 T HA 0.350 4.684 4.350 -0.026 0.000 0.282 210 T C 1.482 176.185 174.700 0.005 0.000 0.993 210 T CA 0.033 62.133 62.100 0.000 0.000 0.994 210 T CB 0.812 69.679 68.868 -0.002 0.000 1.025 210 T HN 1.217 nan 8.240 nan 0.000 0.529 211 S N 0.810 116.511 115.700 0.001 0.000 2.359 211 S HA -0.203 4.252 4.470 -0.026 0.000 0.224 211 S C 1.697 176.308 174.600 0.018 0.000 1.035 211 S CA 1.338 59.541 58.200 0.006 0.000 1.018 211 S CB -0.833 62.352 63.200 -0.026 0.000 0.876 211 S HN 0.802 nan 8.310 nan 0.000 0.448 212 E N 1.632 121.835 120.200 0.004 0.000 2.051 212 E HA -0.093 4.242 4.350 -0.026 0.000 0.192 212 E C 2.228 178.836 176.600 0.014 0.000 0.991 212 E CA 1.645 58.049 56.400 0.007 0.000 0.799 212 E CB -0.358 29.341 29.700 -0.001 0.000 0.748 212 E HN 0.731 nan 8.360 nan 0.000 0.449 213 E N 0.087 120.290 120.200 0.006 0.000 2.085 213 E HA -0.220 4.114 4.350 -0.026 0.000 0.194 213 E C 2.067 178.663 176.600 -0.006 0.000 0.994 213 E CA 1.231 57.629 56.400 -0.003 0.000 0.801 213 E CB -0.187 29.508 29.700 -0.009 0.000 0.743 213 E HN 0.267 nan 8.360 nan 0.000 0.453 214 M N 0.222 119.827 119.600 0.008 0.000 2.080 214 M HA -0.223 4.241 4.480 -0.026 0.000 0.260 214 M C 2.005 178.328 176.300 0.037 0.000 1.068 214 M CA 1.449 56.753 55.300 0.006 0.000 1.109 214 M CB 0.038 32.683 32.600 0.074 0.000 1.342 214 M HN 0.103 nan 8.290 nan 0.000 0.405 215 M N -0.300 119.381 119.600 0.135 0.000 2.086 215 M HA -0.151 4.313 4.480 -0.026 0.000 0.261 215 M C 2.129 178.487 176.300 0.097 0.000 1.067 215 M CA 1.967 57.389 55.300 0.204 0.000 1.116 215 M CB -1.871 30.810 32.600 0.134 0.000 1.348 215 M HN 0.315 nan 8.290 nan 0.000 0.407 216 T N 1.125 115.703 114.554 0.040 0.000 2.777 216 T HA -0.006 4.328 4.350 -0.026 0.000 0.266 216 T C 1.911 176.602 174.700 -0.016 0.000 1.040 216 T CA 1.490 63.598 62.100 0.014 0.000 1.141 216 T CB -0.356 68.515 68.868 0.005 0.000 0.868 216 T HN 0.486 nan 8.240 nan 0.000 0.444 217 A N 0.280 123.073 122.820 -0.045 0.000 2.024 217 A HA -0.112 4.192 4.320 -0.026 0.000 0.220 217 A C 2.354 179.868 177.584 -0.117 0.000 1.164 217 A CA 1.313 53.302 52.037 -0.080 0.000 0.643 217 A CB -0.965 17.976 19.000 -0.099 0.000 0.806 217 A HN 0.634 nan 8.150 nan 0.000 0.451 218 C N -0.277 118.929 119.300 -0.156 0.000 2.906 218 C HA 0.124 4.568 4.460 -0.026 0.000 0.274 218 C C 2.438 177.402 174.990 -0.043 0.000 1.257 218 C CA 0.301 59.199 59.018 -0.201 0.000 1.695 218 C CB -0.997 26.402 27.740 -0.568 0.000 1.958 218 C HN 0.855 nan 8.230 nan 0.000 0.619 219 Q N 0.930 120.732 119.800 0.004 0.000 2.436 219 Q HA -0.010 4.314 4.340 -0.026 0.000 0.209 219 Q C 1.734 177.748 176.000 0.023 0.000 0.965 219 Q CA 1.704 57.532 55.803 0.043 0.000 0.910 219 Q CB -0.302 28.462 28.738 0.044 0.000 0.980 219 Q HN 0.555 nan 8.270 nan 0.000 0.491 220 G N 0.819 109.618 108.800 -0.001 0.000 2.985 220 G HA2 0.179 4.123 3.960 -0.026 0.000 0.209 220 G HA3 0.179 4.123 3.960 -0.026 0.000 0.209 220 G C 0.190 175.088 174.900 -0.004 0.000 1.165 220 G CA -0.169 44.929 45.100 -0.004 0.000 0.776 220 G HN 0.159 nan 8.290 nan 0.000 0.541 221 V N 0.760 120.673 119.914 -0.003 0.000 2.407 221 V HA 0.712 4.816 4.120 -0.026 0.000 0.278 221 V C 0.974 177.079 176.094 0.019 0.000 1.037 221 V CA 0.363 62.661 62.300 -0.002 0.000 0.900 221 V CB 0.226 32.036 31.823 -0.020 0.000 0.983 221 V HN 0.751 nan 8.190 nan 0.000 0.459 222 G N 4.102 112.909 108.800 0.012 0.000 2.587 222 G HA2 0.203 4.147 3.960 -0.026 0.000 0.212 222 G HA3 0.203 4.147 3.960 -0.026 0.000 0.212 222 G C 0.079 174.991 174.900 0.019 0.000 1.327 222 G CA -0.216 44.894 45.100 0.017 0.000 0.898 222 G HN 1.285 nan 8.290 nan 0.000 0.551 223 G N -0.243 108.569 108.800 0.021 0.000 2.887 223 G HA2 0.880 4.825 3.960 -0.026 0.000 0.277 223 G HA3 0.880 4.825 3.960 -0.026 0.000 0.277 223 G C -1.976 172.939 174.900 0.025 0.000 1.346 223 G CA -0.073 45.038 45.100 0.019 0.000 1.058 223 G HN 0.821 nan 8.290 nan 0.000 0.535 224 P HA 0.000 nan 4.420 nan 0.000 0.000 224 P CA 0.000 63.114 63.100 0.023 0.000 0.000 224 P CB 0.000 31.710 31.700 0.017 0.000 0.000