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 3dtj_1_B DATA FIRST_RESID 149 DATA SEQUENCE SILDIRQGPK EPFRDYVDRF YKTLRAEQAS QEVKNWMTAT LLVQNANPDC DATA SEQUENCE KTILKALGPG ATLEEMMTAC QGV 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 149 S HA 0.000 nan 4.470 nan 0.000 0.000 149 S C 0.000 174.556 174.600 -0.074 0.000 0.000 149 S CA 0.000 58.172 58.200 -0.047 0.000 0.000 149 S CB 0.000 63.169 63.200 -0.051 0.000 0.000 150 I N 2.809 123.307 120.570 -0.120 0.000 2.454 150 I HA 0.112 4.295 4.170 0.022 0.000 0.254 150 I C 1.719 177.789 176.117 -0.078 0.000 1.156 150 I CA 0.992 62.171 61.300 -0.202 0.000 1.433 150 I CB -0.196 37.597 38.000 -0.345 0.000 1.082 150 I HN 0.460 nan 8.210 nan 0.000 0.432 151 L N 0.278 121.485 121.223 -0.028 0.000 2.261 151 L HA -0.217 4.136 4.340 0.022 0.000 0.216 151 L C 1.526 178.420 176.870 0.039 0.000 1.114 151 L CA 1.775 56.630 54.840 0.024 0.000 0.777 151 L CB -0.828 41.239 42.059 0.013 0.000 0.910 151 L HN 0.291 nan 8.230 nan 0.000 0.440 152 D N -1.183 119.228 120.400 0.019 0.000 2.349 152 D HA 0.119 4.772 4.640 0.022 0.000 0.214 152 D C 0.456 176.789 176.300 0.055 0.000 1.063 152 D CA 0.150 54.168 54.000 0.029 0.000 0.847 152 D CB 0.351 41.157 40.800 0.009 0.000 0.933 152 D HN 0.143 nan 8.370 nan 0.000 0.513 153 I N 2.443 123.059 120.570 0.077 0.000 2.278 153 I HA 0.165 4.348 4.170 0.022 0.000 0.296 153 I C 0.667 176.962 176.117 0.296 0.000 1.121 153 I CA 0.013 61.410 61.300 0.163 0.000 1.267 153 I CB -0.384 37.692 38.000 0.127 0.000 1.447 153 I HN -0.337 nan 8.210 nan 0.000 0.509 154 R N 3.879 124.496 120.500 0.195 0.000 2.787 154 R HA 0.440 4.794 4.340 0.022 0.000 0.271 154 R C -0.124 176.179 176.300 0.006 0.000 0.993 154 R CA -0.859 55.301 56.100 0.101 0.000 0.993 154 R CB 2.346 32.668 30.300 0.036 0.000 1.155 154 R HN 0.517 nan 8.270 nan 0.000 0.486 155 Q N 0.557 120.169 119.800 -0.314 0.000 2.243 155 Q HA 0.267 4.621 4.340 0.022 0.000 0.252 155 Q C -0.213 175.696 176.000 -0.151 0.000 0.909 155 Q CA -0.429 55.137 55.803 -0.394 0.000 0.922 155 Q CB 1.474 29.653 28.738 -0.932 0.000 1.215 155 Q HN 0.826 nan 8.270 nan 0.000 0.427 156 G N 3.719 112.487 108.800 -0.053 0.000 2.491 156 G HA2 0.130 4.103 3.960 0.022 0.000 0.238 156 G HA3 0.130 4.103 3.960 0.022 0.000 0.238 156 G C -1.907 172.976 174.900 -0.027 0.000 1.277 156 G CA -1.038 44.050 45.100 -0.020 0.000 0.851 156 G HN 0.627 nan 8.290 nan 0.000 0.573 157 P HA -0.044 nan 4.420 nan 0.000 0.221 157 P C 1.225 178.521 177.300 -0.005 0.000 1.145 157 P CA 1.218 64.308 63.100 -0.017 0.000 0.795 157 P CB 0.354 32.047 31.700 -0.011 0.000 0.775 158 K N -1.052 119.351 120.400 0.005 0.000 2.520 158 K HA 0.094 4.427 4.320 0.022 0.000 0.206 158 K C 0.227 176.844 176.600 0.029 0.000 1.122 158 K CA -0.046 56.250 56.287 0.015 0.000 1.045 158 K CB 0.775 33.283 32.500 0.013 0.000 0.932 158 K HN 0.246 nan 8.250 nan 0.000 0.571 159 E N 2.810 123.029 120.200 0.032 0.000 2.316 159 E HA 0.122 4.486 4.350 0.022 0.000 0.275 159 E C -2.468 174.182 176.600 0.083 0.000 1.029 159 E CA -1.871 54.561 56.400 0.053 0.000 0.871 159 E CB 0.768 30.501 29.700 0.056 0.000 1.022 159 E HN -0.177 nan 8.360 nan 0.000 0.418 160 P HA -0.053 nan 4.420 nan 0.000 0.264 160 P C -0.032 177.381 177.300 0.187 0.000 1.193 160 P CA -0.011 63.164 63.100 0.125 0.000 0.763 160 P CB 0.208 31.964 31.700 0.094 0.000 0.810 161 F N 4.884 124.884 119.950 0.084 0.000 2.106 161 F HA -0.300 4.239 4.527 0.021 0.000 0.299 161 F C 2.328 178.228 175.800 0.167 0.000 1.082 161 F CA 1.908 59.995 58.000 0.145 0.000 1.244 161 F CB -0.258 38.801 39.000 0.099 0.000 0.997 161 F HN 0.269 nan 8.300 nan 0.000 0.486 162 R N 0.192 120.738 120.500 0.077 0.000 2.105 162 R HA -0.178 4.175 4.340 0.022 0.000 0.239 162 R C 1.930 178.201 176.300 -0.048 0.000 1.135 162 R CA 2.106 58.193 56.100 -0.021 0.000 0.967 162 R CB -0.459 29.877 30.300 0.060 0.000 0.861 162 R HN 0.313 nan 8.270 nan 0.000 0.442 163 D N -0.870 119.539 120.400 0.015 0.000 2.162 163 D HA -0.150 4.503 4.640 0.022 0.000 0.203 163 D C 1.515 177.840 176.300 0.041 0.000 0.967 163 D CA 0.800 54.818 54.000 0.029 0.000 0.840 163 D CB -0.275 40.559 40.800 0.056 0.000 0.972 163 D HN 0.270 nan 8.370 nan 0.000 0.482 164 Y N 2.097 122.342 120.300 -0.091 0.000 2.207 164 Y HA -0.219 4.344 4.550 0.020 0.000 0.287 164 Y C 2.027 177.839 175.900 -0.147 0.000 1.156 164 Y CA 0.951 58.988 58.100 -0.106 0.000 1.182 164 Y CB -0.454 37.932 38.460 -0.123 0.000 0.979 164 Y HN -0.232 nan 8.280 nan 0.000 0.521 165 V N 0.888 120.509 119.914 -0.489 0.000 2.307 165 V HA -0.287 3.846 4.120 0.022 0.000 0.245 165 V C 2.146 178.204 176.094 -0.060 0.000 1.045 165 V CA 2.185 64.228 62.300 -0.427 0.000 1.024 165 V CB -0.714 30.899 31.823 -0.351 0.000 0.651 165 V HN 0.390 nan 8.190 nan 0.000 0.449 166 D N 0.051 120.431 120.400 -0.033 0.000 2.133 166 D HA -0.187 4.466 4.640 0.022 0.000 0.195 166 D C 2.345 178.661 176.300 0.027 0.000 0.997 166 D CA 1.377 55.397 54.000 0.033 0.000 0.840 166 D CB -0.306 40.502 40.800 0.015 0.000 0.947 166 D HN 0.422 nan 8.370 nan 0.000 0.452 167 R N -0.346 120.147 120.500 -0.012 0.000 2.066 167 R HA -0.086 4.267 4.340 0.022 0.000 0.232 167 R C 2.398 178.667 176.300 -0.052 0.000 1.131 167 R CA 0.644 56.739 56.100 -0.010 0.000 0.955 167 R CB -0.610 29.709 30.300 0.032 0.000 0.851 167 R HN 0.170 nan 8.270 nan 0.000 0.432 168 F N 0.585 120.339 119.950 -0.326 0.000 2.065 168 F HA -0.297 4.242 4.527 0.020 0.000 0.298 168 F C 1.849 177.408 175.800 -0.402 0.000 1.112 168 F CA 1.708 59.432 58.000 -0.460 0.000 1.212 168 F CB -0.286 38.212 39.000 -0.837 0.000 0.975 168 F HN -0.023 nan 8.300 nan 0.000 0.476 169 Y N -0.206 120.123 120.300 0.047 0.000 2.263 169 Y HA -0.138 4.425 4.550 0.022 0.000 0.292 169 Y C 2.488 178.355 175.900 -0.054 0.000 1.130 169 Y CA 1.421 59.525 58.100 0.005 0.000 1.179 169 Y CB -0.528 37.950 38.460 0.029 0.000 0.998 169 Y HN -0.019 nan 8.280 nan 0.000 0.532 170 K N 0.014 120.460 120.400 0.077 0.000 2.044 170 K HA -0.197 4.136 4.320 0.022 0.000 0.210 170 K C 1.905 178.484 176.600 -0.034 0.000 1.049 170 K CA 2.158 58.456 56.287 0.019 0.000 0.927 170 K CB -0.269 32.236 32.500 0.009 0.000 0.713 170 K HN 0.185 nan 8.250 nan 0.000 0.443 171 T N 1.502 115.998 114.554 -0.096 0.000 2.746 171 T HA -0.123 4.241 4.350 0.022 0.000 0.267 171 T C 1.615 176.220 174.700 -0.159 0.000 1.039 171 T CA 0.964 62.981 62.100 -0.139 0.000 1.142 171 T CB -0.120 68.627 68.868 -0.201 0.000 0.866 171 T HN 0.050 nan 8.240 nan 0.000 0.444 172 L N 1.101 122.198 121.223 -0.210 0.000 2.083 172 L HA 0.035 4.388 4.340 0.022 0.000 0.209 172 L C 2.531 179.372 176.870 -0.048 0.000 1.083 172 L CA 1.502 56.248 54.840 -0.156 0.000 0.752 172 L CB -0.813 41.148 42.059 -0.163 0.000 0.899 172 L HN 0.167 nan 8.230 nan 0.000 0.433 173 R N -1.041 119.454 120.500 -0.008 0.000 2.073 173 R HA -0.153 4.200 4.340 0.022 0.000 0.234 173 R C 2.178 178.470 176.300 -0.013 0.000 1.134 173 R CA 1.428 57.532 56.100 0.007 0.000 0.952 173 R CB -0.580 29.732 30.300 0.020 0.000 0.850 173 R HN 0.383 nan 8.270 nan 0.000 0.433 174 A N 1.308 124.113 122.820 -0.025 0.000 1.986 174 A HA -0.198 4.135 4.320 0.022 0.000 0.220 174 A C 1.530 179.096 177.584 -0.031 0.000 1.171 174 A CA 1.537 53.557 52.037 -0.027 0.000 0.640 174 A CB -0.271 18.709 19.000 -0.033 0.000 0.811 174 A HN 0.391 nan 8.150 nan 0.000 0.451 175 E N -1.202 118.973 120.200 -0.042 0.000 2.465 175 E HA 0.132 4.495 4.350 0.022 0.000 0.191 175 E C -0.327 176.255 176.600 -0.029 0.000 1.053 175 E CA -0.022 56.353 56.400 -0.041 0.000 0.869 175 E CB 0.139 29.802 29.700 -0.061 0.000 0.977 175 E HN 0.608 nan 8.360 nan 0.000 0.483 176 Q N -0.575 119.213 119.800 -0.020 0.000 2.475 176 Q HA -0.208 4.145 4.340 0.022 0.000 0.280 176 Q C -0.410 175.588 176.000 -0.003 0.000 1.234 176 Q CA 0.460 56.258 55.803 -0.008 0.000 0.873 176 Q CB -1.729 27.003 28.738 -0.009 0.000 1.256 176 Q HN 0.400 nan 8.270 nan 0.000 0.475 177 A N 0.653 123.471 122.820 -0.003 0.000 2.546 177 A HA 0.404 4.737 4.320 0.022 0.000 0.243 177 A C 0.934 178.535 177.584 0.029 0.000 1.063 177 A CA 0.435 52.476 52.037 0.008 0.000 0.757 177 A CB 0.294 19.301 19.000 0.010 0.000 0.991 177 A HN 0.665 nan 8.150 nan 0.000 0.503 178 S N 1.946 117.664 115.700 0.030 0.000 2.633 178 S HA 0.135 4.619 4.470 0.022 0.000 0.257 178 S C 1.262 175.903 174.600 0.068 0.000 1.265 178 S CA 0.302 58.526 58.200 0.040 0.000 0.980 178 S CB 0.426 63.645 63.200 0.031 0.000 1.017 178 S HN 0.861 nan 8.310 nan 0.000 0.577 179 Q N 0.194 120.035 119.800 0.068 0.000 2.137 179 Q HA -0.054 4.299 4.340 0.022 0.000 0.198 179 Q C 1.788 177.861 176.000 0.121 0.000 0.960 179 Q CA 1.611 57.464 55.803 0.083 0.000 0.847 179 Q CB -0.858 27.916 28.738 0.060 0.000 0.915 179 Q HN 0.934 nan 8.270 nan 0.000 0.448 180 E N 0.624 120.901 120.200 0.128 0.000 2.150 180 E HA -0.096 4.267 4.350 0.022 0.000 0.193 180 E C 2.032 178.805 176.600 0.288 0.000 0.985 180 E CA 1.002 57.525 56.400 0.204 0.000 0.814 180 E CB 0.298 30.096 29.700 0.163 0.000 0.752 180 E HN 0.220 nan 8.360 nan 0.000 0.466 181 V N 1.378 121.395 119.914 0.172 0.000 2.358 181 V HA -0.226 3.907 4.120 0.022 0.000 0.246 181 V C 2.268 178.498 176.094 0.228 0.000 1.047 181 V CA 1.703 64.099 62.300 0.160 0.000 1.035 181 V CB -0.318 31.543 31.823 0.064 0.000 0.658 181 V HN 0.216 nan 8.190 nan 0.000 0.452 182 K N 0.069 120.595 120.400 0.210 0.000 2.063 182 K HA -0.185 4.148 4.320 0.022 0.000 0.208 182 K C 2.035 178.813 176.600 0.296 0.000 1.048 182 K CA 1.613 58.063 56.287 0.272 0.000 0.928 182 K CB -0.309 32.348 32.500 0.262 0.000 0.713 182 K HN 0.429 nan 8.250 nan 0.000 0.442 183 N N 0.175 119.017 118.700 0.238 0.000 2.084 183 N HA -0.160 4.593 4.740 0.022 0.000 0.190 183 N C 1.537 177.129 175.510 0.136 0.000 1.030 183 N CA 1.184 54.329 53.050 0.158 0.000 0.849 183 N CB -0.378 38.170 38.487 0.101 0.000 1.012 183 N HN 0.281 nan 8.380 nan 0.000 0.423 184 W N 1.124 122.476 121.300 0.086 0.000 2.388 184 W HA 0.066 4.729 4.660 0.006 0.000 0.294 184 W C 2.341 178.921 176.519 0.101 0.000 1.212 184 W CA 0.484 57.875 57.345 0.078 0.000 1.271 184 W CB -0.246 29.250 29.460 0.061 0.000 1.126 184 W HN 0.009 nan 8.180 nan 0.000 0.535 185 M N -0.473 119.342 119.600 0.358 0.000 2.132 185 M HA -0.144 4.350 4.480 0.022 0.000 0.263 185 M C 1.860 178.319 176.300 0.265 0.000 1.065 185 M CA 1.696 57.196 55.300 0.333 0.000 1.122 185 M CB -1.886 30.913 32.600 0.331 0.000 1.365 185 M HN -0.087 nan 8.290 nan 0.000 0.411 186 T N 1.063 115.752 114.554 0.224 0.000 2.737 186 T HA -0.120 4.244 4.350 0.022 0.000 0.269 186 T C 1.692 176.425 174.700 0.055 0.000 1.040 186 T CA 1.734 63.911 62.100 0.130 0.000 1.142 186 T CB -0.233 68.753 68.868 0.196 0.000 0.861 186 T HN 0.515 nan 8.240 nan 0.000 0.456 187 A N 0.713 123.569 122.820 0.060 0.000 2.147 187 A HA 0.189 4.522 4.320 0.022 0.000 0.211 187 A C 2.272 179.884 177.584 0.047 0.000 1.160 187 A CA 1.236 53.282 52.037 0.016 0.000 0.781 187 A CB -0.235 18.728 19.000 -0.062 0.000 0.842 187 A HN 0.604 nan 8.150 nan 0.000 0.475 188 T N -3.472 111.142 114.554 0.100 0.000 3.518 188 T HA 0.223 4.587 4.350 0.022 0.000 0.211 188 T C 1.743 176.518 174.700 0.124 0.000 0.940 188 T CA 0.389 62.563 62.100 0.124 0.000 1.307 188 T CB -0.675 68.307 68.868 0.190 0.000 1.392 188 T HN -0.000 nan 8.240 nan 0.000 0.382 189 L N 0.818 122.157 121.223 0.193 0.000 2.012 189 L HA -0.005 4.348 4.340 0.022 0.000 0.210 189 L C 2.749 179.695 176.870 0.127 0.000 1.073 189 L CA 1.621 56.617 54.840 0.259 0.000 0.748 189 L CB -0.712 41.623 42.059 0.461 0.000 0.891 189 L HN 0.311 nan 8.230 nan 0.000 0.431 190 L N -0.552 120.521 121.223 -0.250 0.000 2.042 190 L HA -0.202 4.152 4.340 0.022 0.000 0.210 190 L C 2.336 179.197 176.870 -0.014 0.000 1.076 190 L CA 1.584 56.038 54.840 -0.645 0.000 0.749 190 L CB -0.373 41.188 42.059 -0.829 0.000 0.893 190 L HN -0.059 nan 8.230 nan 0.000 0.432 191 V N -0.537 119.391 119.914 0.023 0.000 2.244 191 V HA -0.274 3.860 4.120 0.022 0.000 0.244 191 V C 2.557 178.690 176.094 0.065 0.000 1.042 191 V CA 1.930 64.267 62.300 0.063 0.000 1.006 191 V CB -0.745 31.098 31.823 0.034 0.000 0.641 191 V HN 0.518 nan 8.190 nan 0.000 0.446 192 Q N 0.017 119.861 119.800 0.073 0.000 2.291 192 Q HA -0.132 4.221 4.340 0.022 0.000 0.205 192 Q C 1.523 177.562 176.000 0.065 0.000 0.970 192 Q CA 1.053 56.895 55.803 0.065 0.000 0.876 192 Q CB -0.372 28.411 28.738 0.075 0.000 0.935 192 Q HN 0.594 nan 8.270 nan 0.000 0.455 193 N N -0.001 118.766 118.700 0.112 0.000 2.280 193 N HA 0.141 4.894 4.740 0.022 0.000 0.192 193 N C -0.223 175.219 175.510 -0.112 0.000 1.109 193 N CA 0.095 53.209 53.050 0.106 0.000 0.855 193 N CB 0.393 39.069 38.487 0.314 0.000 0.974 193 N HN 0.139 nan 8.380 nan 0.000 0.482 194 A N 0.814 123.564 122.820 -0.117 0.000 2.313 194 A HA 0.370 4.703 4.320 0.022 0.000 0.261 194 A C 0.584 178.055 177.584 -0.188 0.000 1.090 194 A CA -0.603 51.271 52.037 -0.271 0.000 0.807 194 A CB 0.151 19.151 19.000 0.001 0.000 1.055 194 A HN 0.422 nan 8.150 nan 0.000 0.492 195 N N 0.264 118.856 118.700 -0.180 0.000 2.381 195 N HA 0.290 5.043 4.740 0.022 0.000 0.254 195 N C -2.506 172.963 175.510 -0.068 0.000 1.264 195 N CA -1.604 51.381 53.050 -0.108 0.000 0.942 195 N CB -0.287 38.147 38.487 -0.088 0.000 1.190 195 N HN 0.148 nan 8.380 nan 0.000 0.495 196 P HA -0.110 nan 4.420 nan 0.000 0.218 196 P C 0.225 177.500 177.300 -0.042 0.000 1.148 196 P CA 1.300 64.376 63.100 -0.039 0.000 0.822 196 P CB 0.167 31.849 31.700 -0.030 0.000 0.784 197 D N -1.443 118.930 120.400 -0.044 0.000 2.120 197 D HA -0.070 4.583 4.640 0.022 0.000 0.202 197 D C 1.959 178.215 176.300 -0.074 0.000 0.972 197 D CA 0.931 54.902 54.000 -0.049 0.000 0.837 197 D CB -0.644 40.133 40.800 -0.039 0.000 0.989 197 D HN 0.161 nan 8.370 nan 0.000 0.469 198 C N 1.198 120.446 119.300 -0.086 0.000 2.453 198 C HA -0.082 4.391 4.460 0.022 0.000 0.277 198 C C 2.638 177.547 174.990 -0.135 0.000 1.262 198 C CA 0.282 59.209 59.018 -0.152 0.000 1.718 198 C CB -0.622 27.035 27.740 -0.138 0.000 2.031 198 C HN 0.349 nan 8.230 nan 0.000 0.480 199 K N 0.628 120.981 120.400 -0.079 0.000 2.034 199 K HA -0.229 4.105 4.320 0.022 0.000 0.214 199 K C 1.882 178.448 176.600 -0.056 0.000 1.051 199 K CA 2.316 58.571 56.287 -0.053 0.000 0.931 199 K CB -0.371 32.106 32.500 -0.037 0.000 0.715 199 K HN 0.458 nan 8.250 nan 0.000 0.446 200 T N 1.037 115.557 114.554 -0.056 0.000 2.746 200 T HA -0.101 4.263 4.350 0.022 0.000 0.267 200 T C 1.799 176.462 174.700 -0.061 0.000 1.039 200 T CA 1.559 63.629 62.100 -0.050 0.000 1.142 200 T CB -0.158 68.684 68.868 -0.043 0.000 0.866 200 T HN 0.193 nan 8.240 nan 0.000 0.444 201 I N 0.695 121.214 120.570 -0.086 0.000 2.163 201 I HA -0.136 4.047 4.170 0.022 0.000 0.240 201 I C 2.249 178.301 176.117 -0.107 0.000 1.081 201 I CA 1.227 62.465 61.300 -0.102 0.000 1.353 201 I CB -0.442 37.474 38.000 -0.140 0.000 1.054 201 I HN 0.184 nan 8.210 nan 0.000 0.407 202 L N 0.521 121.666 121.223 -0.131 0.000 2.042 202 L HA -0.244 4.109 4.340 0.022 0.000 0.210 202 L C 2.538 179.373 176.870 -0.058 0.000 1.076 202 L CA 1.633 56.411 54.840 -0.103 0.000 0.749 202 L CB -0.728 41.272 42.059 -0.098 0.000 0.893 202 L HN 0.187 nan 8.230 nan 0.000 0.432 203 K N 0.147 120.520 120.400 -0.046 0.000 2.097 203 K HA -0.122 4.211 4.320 0.022 0.000 0.206 203 K C 2.288 178.869 176.600 -0.032 0.000 1.049 203 K CA 1.299 57.568 56.287 -0.030 0.000 0.933 203 K CB -0.311 32.176 32.500 -0.022 0.000 0.717 203 K HN 0.306 nan 8.250 nan 0.000 0.442 204 A N 1.693 124.489 122.820 -0.040 0.000 1.877 204 A HA -0.127 4.207 4.320 0.022 0.000 0.216 204 A C 2.141 179.703 177.584 -0.037 0.000 1.186 204 A CA 1.102 53.117 52.037 -0.037 0.000 0.620 204 A CB -0.640 18.336 19.000 -0.040 0.000 0.822 204 A HN 0.155 nan 8.150 nan 0.000 0.443 205 L N -1.358 119.838 121.223 -0.045 0.000 2.012 205 L HA 0.002 4.355 4.340 0.022 0.000 0.210 205 L C 1.478 178.327 176.870 -0.034 0.000 1.073 205 L CA 1.275 56.090 54.840 -0.042 0.000 0.748 205 L CB -0.956 41.072 42.059 -0.052 0.000 0.891 205 L HN 0.732 nan 8.230 nan 0.000 0.431 206 G N -1.252 107.528 108.800 -0.033 0.000 2.661 206 G HA2 -0.126 3.847 3.960 0.022 0.000 0.685 206 G HA3 -0.126 3.847 3.960 0.022 0.000 0.685 206 G C -2.636 172.245 174.900 -0.031 0.000 1.298 206 G CA -0.732 44.351 45.100 -0.029 0.000 0.855 206 G HN 0.089 nan 8.290 nan 0.000 0.560 207 P HA 0.370 nan 4.420 nan 0.000 0.267 207 P C 1.149 178.416 177.300 -0.056 0.000 1.200 207 P CA 1.807 64.876 63.100 -0.051 0.000 0.772 207 P CB 0.538 32.203 31.700 -0.058 0.000 0.855 208 G N 0.587 109.345 108.800 -0.070 0.000 2.159 208 G HA2 -0.138 3.835 3.960 0.022 0.000 0.256 208 G HA3 -0.138 3.835 3.960 0.022 0.000 0.256 208 G C 0.405 175.280 174.900 -0.043 0.000 0.977 208 G CA 0.104 45.164 45.100 -0.067 0.000 0.652 208 G HN 0.901 nan 8.290 nan 0.000 0.531 209 A N 0.513 123.314 122.820 -0.032 0.000 2.407 209 A HA 0.700 5.034 4.320 0.022 0.000 0.248 209 A C 1.084 178.664 177.584 -0.006 0.000 1.082 209 A CA 1.081 53.107 52.037 -0.018 0.000 0.785 209 A CB 0.227 19.217 19.000 -0.016 0.000 1.020 209 A HN 1.784 nan 8.150 nan 0.000 0.489 210 T N 0.333 114.886 114.554 -0.001 0.000 2.849 210 T HA 0.299 4.662 4.350 0.022 0.000 0.284 210 T C 1.134 175.854 174.700 0.035 0.000 1.004 210 T CA -0.165 61.940 62.100 0.009 0.000 1.021 210 T CB 0.514 69.382 68.868 0.001 0.000 1.013 210 T HN 0.687 nan 8.240 nan 0.000 0.527 211 L N 0.566 121.817 121.223 0.045 0.000 2.042 211 L HA -0.064 4.289 4.340 0.022 0.000 0.210 211 L C 2.627 179.549 176.870 0.087 0.000 1.076 211 L CA 1.990 56.880 54.840 0.083 0.000 0.749 211 L CB -1.148 40.933 42.059 0.036 0.000 0.893 211 L HN 0.946 nan 8.230 nan 0.000 0.432 212 E N -0.053 120.173 120.200 0.043 0.000 2.077 212 E HA -0.261 4.102 4.350 0.022 0.000 0.193 212 E C 1.954 178.580 176.600 0.043 0.000 0.989 212 E CA 1.725 58.149 56.400 0.040 0.000 0.800 212 E CB -0.051 29.658 29.700 0.016 0.000 0.746 212 E HN 0.708 nan 8.360 nan 0.000 0.452 213 E N -0.009 120.208 120.200 0.028 0.000 2.051 213 E HA -0.152 4.211 4.350 0.022 0.000 0.192 213 E C 2.366 178.968 176.600 0.004 0.000 0.991 213 E CA 1.341 57.747 56.400 0.010 0.000 0.799 213 E CB -0.130 29.569 29.700 -0.002 0.000 0.748 213 E HN 0.293 nan 8.360 nan 0.000 0.449 214 M N -0.113 119.504 119.600 0.028 0.000 2.106 214 M HA -0.257 4.236 4.480 0.022 0.000 0.259 214 M C 2.350 178.635 176.300 -0.024 0.000 1.068 214 M CA 1.647 56.948 55.300 0.002 0.000 1.100 214 M CB -0.268 32.414 32.600 0.136 0.000 1.351 214 M HN 0.195 nan 8.290 nan 0.000 0.404 215 M N -1.078 118.623 119.600 0.167 0.000 2.156 215 M HA -0.130 4.363 4.480 0.022 0.000 0.264 215 M C 2.133 178.485 176.300 0.086 0.000 1.067 215 M CA 1.571 57.014 55.300 0.239 0.000 1.131 215 M CB -0.541 32.210 32.600 0.251 0.000 1.368 215 M HN 0.243 nan 8.290 nan 0.000 0.416 216 T N 0.992 115.571 114.554 0.043 0.000 2.665 216 T HA -0.175 4.189 4.350 0.022 0.000 0.268 216 T C 1.830 176.517 174.700 -0.021 0.000 1.035 216 T CA 1.731 63.839 62.100 0.013 0.000 1.151 216 T CB -0.430 68.442 68.868 0.006 0.000 0.862 216 T HN 0.511 nan 8.240 nan 0.000 0.438 217 A N -0.139 122.646 122.820 -0.058 0.000 2.067 217 A HA -0.016 4.317 4.320 0.022 0.000 0.219 217 A C 2.253 179.758 177.584 -0.131 0.000 1.158 217 A CA 0.972 52.954 52.037 -0.091 0.000 0.661 217 A CB -0.673 18.262 19.000 -0.109 0.000 0.801 217 A HN 0.636 nan 8.150 nan 0.000 0.452 218 C N -0.168 119.027 119.300 -0.176 0.000 3.038 218 C HA 0.240 4.713 4.460 0.022 0.000 0.279 218 C C 0.775 175.746 174.990 -0.032 0.000 1.276 218 C CA -0.713 58.182 59.018 -0.205 0.000 1.697 218 C CB -1.050 26.335 27.740 -0.591 0.000 2.032 218 C HN 0.506 nan 8.230 nan 0.000 0.636 219 Q N 0.485 120.290 119.800 0.007 0.000 2.289 219 Q HA 0.378 4.731 4.340 0.022 0.000 0.273 219 Q C 1.199 177.211 176.000 0.019 0.000 1.029 219 Q CA 1.537 57.365 55.803 0.041 0.000 0.896 219 Q CB 0.763 29.523 28.738 0.037 0.000 1.182 219 Q HN 0.713 nan 8.270 nan 0.000 0.385 220 G N 1.685 110.503 108.800 0.030 0.000 2.611 220 G HA2 -0.239 3.734 3.960 0.022 0.000 0.208 220 G HA3 -0.239 3.734 3.960 0.022 0.000 0.208 220 G C -0.143 174.765 174.900 0.013 0.000 1.201 220 G CA 0.030 45.140 45.100 0.017 0.000 0.739 220 G HN 0.610 nan 8.290 nan 0.000 0.528 221 V N 0.000 119.916 119.914 0.003 0.000 2.409 221 V HA 0.000 4.133 4.120 0.022 0.000 0.244 221 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 221 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 221 V HN 0.000 nan 8.190 nan 0.000 0.556