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 1p13_1_B DATA FIRST_RESID 158 DATA SEQUENCE AEEWYFGKIT RRESERLLLN PENPRGTFLV RESETTKGAY CLSVSDFDNA DATA SEQUENCE KGLNVKHYKI RKLDSGGFYI TSRTQFSSLQ QLVAYYSKHA DGLCHRLTNV DATA SEQUENCE CP 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 158 A HA 0.000 nan 4.320 nan 0.000 0.244 158 A C 0.000 177.409 177.584 -0.291 0.000 1.274 158 A CA 0.000 51.913 52.037 -0.206 0.000 0.836 158 A CB 0.000 18.922 19.000 -0.129 0.000 0.831 159 E N 1.506 121.418 120.200 -0.481 0.000 2.418 159 E HA 0.051 4.400 4.350 -0.000 0.000 0.261 159 E C 0.498 176.738 176.600 -0.600 0.000 1.070 159 E CA -0.207 55.742 56.400 -0.752 0.000 0.931 159 E CB 0.891 29.581 29.700 -1.682 0.000 0.954 159 E HN 0.640 nan 8.360 nan 0.000 0.439 160 E N 1.908 121.819 120.200 -0.481 0.000 2.153 160 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 160 E C 1.742 178.288 176.600 -0.091 0.000 0.988 160 E CA 1.110 57.375 56.400 -0.225 0.000 0.811 160 E CB -0.086 29.575 29.700 -0.065 0.000 0.746 160 E HN 0.706 nan 8.360 nan 0.000 0.466 161 W N -0.426 120.913 121.300 0.064 0.000 3.256 161 W HA 0.160 4.820 4.660 -0.000 0.000 0.269 161 W C 0.197 176.895 176.519 0.298 0.000 1.310 161 W CA -0.825 56.574 57.345 0.090 0.000 1.673 161 W CB -0.599 28.813 29.460 -0.080 0.000 1.115 161 W HN -0.160 nan 8.180 nan 0.000 0.686 162 Y N 1.544 121.846 120.300 0.003 0.000 2.383 162 Y HA 0.278 4.828 4.550 -0.000 0.000 0.344 162 Y C -0.341 175.568 175.900 0.014 0.000 0.986 162 Y CA -1.336 56.814 58.100 0.084 0.000 1.175 162 Y CB 0.275 38.571 38.460 -0.273 0.000 1.152 162 Y HN -0.162 nan 8.280 nan 0.000 0.511 163 F N 4.075 123.684 119.950 -0.567 0.000 2.647 163 F HA 0.350 4.876 4.527 -0.000 0.000 0.300 163 F C 1.387 176.891 175.800 -0.493 0.000 1.106 163 F CA 0.141 57.897 58.000 -0.408 0.000 1.313 163 F CB 0.018 38.910 39.000 -0.181 0.000 1.007 163 F HN 0.860 nan 8.300 nan 0.000 0.536 164 G N 1.196 109.450 108.800 -0.909 0.000 2.566 164 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.280 164 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.280 164 G C 0.764 175.603 174.900 -0.102 0.000 1.225 164 G CA 0.056 44.941 45.100 -0.358 0.000 0.966 164 G HN 0.345 nan 8.290 nan 0.000 0.560 165 K N 0.280 120.681 120.400 0.001 0.000 2.745 165 K HA 0.364 4.684 4.320 -0.000 0.000 0.223 165 K C 1.175 177.789 176.600 0.023 0.000 1.057 165 K CA -0.182 56.119 56.287 0.025 0.000 1.217 165 K CB 0.034 32.552 32.500 0.030 0.000 0.993 165 K HN 0.472 nan 8.250 nan 0.000 0.478 166 I N 2.257 122.847 120.570 0.033 0.000 2.815 166 I HA -0.114 4.055 4.170 -0.000 0.000 0.291 166 I C 0.844 176.975 176.117 0.024 0.000 1.209 166 I CA 0.241 61.568 61.300 0.046 0.000 1.431 166 I CB 0.686 38.738 38.000 0.088 0.000 1.351 166 I HN 0.290 nan 8.210 nan 0.000 0.585 167 T N 4.274 118.835 114.554 0.012 0.000 2.788 167 T HA 0.169 4.519 4.350 -0.000 0.000 0.287 167 T C 1.209 175.900 174.700 -0.015 0.000 1.007 167 T CA -0.317 61.779 62.100 -0.006 0.000 1.005 167 T CB 1.095 69.956 68.868 -0.012 0.000 1.012 167 T HN 0.813 nan 8.240 nan 0.000 0.530 168 R N 0.327 120.796 120.500 -0.051 0.000 2.083 168 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 168 R C 2.626 178.906 176.300 -0.035 0.000 1.137 168 R CA 1.638 57.679 56.100 -0.098 0.000 0.951 168 R CB -0.306 29.852 30.300 -0.237 0.000 0.851 168 R HN 0.816 nan 8.270 nan 0.000 0.434 169 R N 0.199 120.678 120.500 -0.036 0.000 2.073 169 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 169 R C 1.927 178.226 176.300 -0.002 0.000 1.134 169 R CA 1.687 57.778 56.100 -0.015 0.000 0.952 169 R CB -0.044 30.244 30.300 -0.019 0.000 0.850 169 R HN 0.258 nan 8.270 nan 0.000 0.433 170 E N 0.108 120.305 120.200 -0.004 0.000 2.150 170 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 170 E C 2.006 178.593 176.600 -0.021 0.000 0.985 170 E CA 1.099 57.496 56.400 -0.005 0.000 0.814 170 E CB -0.019 29.684 29.700 0.006 0.000 0.752 170 E HN 0.296 nan 8.360 nan 0.000 0.466 171 S N 1.123 116.813 115.700 -0.017 0.000 2.383 171 S HA -0.126 4.343 4.470 -0.000 0.000 0.227 171 S C 1.794 176.376 174.600 -0.030 0.000 1.026 171 S CA 0.891 59.060 58.200 -0.052 0.000 0.981 171 S CB -0.081 63.130 63.200 0.017 0.000 0.818 171 S HN 0.322 nan 8.310 nan 0.000 0.472 172 E N 1.001 121.220 120.200 0.031 0.000 2.106 172 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 172 E C 2.302 178.898 176.600 -0.007 0.000 0.984 172 E CA 0.621 57.037 56.400 0.026 0.000 0.806 172 E CB -0.136 29.604 29.700 0.065 0.000 0.750 172 E HN 0.406 nan 8.360 nan 0.000 0.458 173 R N 0.498 120.992 120.500 -0.010 0.000 2.127 173 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 173 R C 2.438 178.722 176.300 -0.027 0.000 1.134 173 R CA 0.876 56.968 56.100 -0.013 0.000 0.975 173 R CB -0.199 30.096 30.300 -0.008 0.000 0.865 173 R HN 0.190 nan 8.270 nan 0.000 0.447 174 L N 0.186 121.378 121.223 -0.052 0.000 2.068 174 L HA -0.112 4.228 4.340 -0.000 0.000 0.204 174 L C 2.242 179.062 176.870 -0.082 0.000 1.076 174 L CA 1.038 55.832 54.840 -0.077 0.000 0.753 174 L CB -0.285 41.683 42.059 -0.153 0.000 0.910 174 L HN 0.187 nan 8.230 nan 0.000 0.439 175 L N -0.459 120.708 121.223 -0.092 0.000 2.291 175 L HA -0.142 4.198 4.340 -0.000 0.000 0.214 175 L C 2.109 178.954 176.870 -0.041 0.000 1.120 175 L CA 0.653 55.446 54.840 -0.078 0.000 0.799 175 L CB -0.201 41.805 42.059 -0.089 0.000 0.925 175 L HN 0.277 nan 8.230 nan 0.000 0.446 176 L N -0.205 121.002 121.223 -0.027 0.000 2.599 176 L HA -0.008 4.332 4.340 -0.000 0.000 0.230 176 L C 0.863 177.732 176.870 -0.003 0.000 1.141 176 L CA -0.315 54.521 54.840 -0.007 0.000 0.877 176 L CB -0.604 41.455 42.059 -0.000 0.000 1.009 176 L HN 0.255 nan 8.230 nan 0.000 0.447 177 N N 1.369 120.061 118.700 -0.012 0.000 2.411 177 N HA -0.035 4.705 4.740 -0.000 0.000 0.265 177 N C -1.667 173.841 175.510 -0.004 0.000 1.266 177 N CA -1.189 51.856 53.050 -0.008 0.000 0.889 177 N CB 1.291 39.771 38.487 -0.013 0.000 1.069 177 N HN -0.134 nan 8.380 nan 0.000 0.476 178 P HA -0.140 nan 4.420 nan 0.000 0.220 178 P C 0.772 178.068 177.300 -0.007 0.000 1.144 178 P CA 1.007 64.107 63.100 0.001 0.000 0.800 178 P CB 0.304 32.005 31.700 0.002 0.000 0.772 179 E N -0.448 119.748 120.200 -0.007 0.000 2.268 179 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 179 E C 0.220 176.813 176.600 -0.011 0.000 0.995 179 E CA 0.483 56.878 56.400 -0.008 0.000 0.836 179 E CB -0.646 29.051 29.700 -0.004 0.000 0.763 179 E HN 0.166 nan 8.360 nan 0.000 0.491 180 N N 2.611 121.303 118.700 -0.013 0.000 2.470 180 N HA 0.129 4.869 4.740 -0.000 0.000 0.268 180 N C -2.341 173.154 175.510 -0.024 0.000 1.136 180 N CA -1.165 51.875 53.050 -0.016 0.000 0.961 180 N CB 0.748 39.224 38.487 -0.019 0.000 1.067 180 N HN 0.181 nan 8.380 nan 0.000 0.468 181 P HA 0.155 nan 4.420 nan 0.000 0.274 181 P C -0.034 177.212 177.300 -0.090 0.000 1.246 181 P CA -0.506 62.561 63.100 -0.055 0.000 0.795 181 P CB 1.234 32.910 31.700 -0.039 0.000 1.006 182 R N -0.129 120.268 120.500 -0.171 0.000 2.585 182 R HA 0.262 4.602 4.340 -0.000 0.000 0.275 182 R C 1.194 177.296 176.300 -0.330 0.000 1.018 182 R CA 1.492 57.439 56.100 -0.256 0.000 1.072 182 R CB -0.688 29.378 30.300 -0.390 0.000 0.953 182 R HN 0.871 nan 8.270 nan 0.000 0.419 183 G N 2.158 110.870 108.800 -0.147 0.000 2.194 183 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.236 183 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.236 183 G C 0.099 175.086 174.900 0.145 0.000 0.987 183 G CA 0.173 45.276 45.100 0.004 0.000 0.635 183 G HN 0.656 nan 8.290 nan 0.000 0.520 184 T N 1.696 116.306 114.554 0.094 0.000 2.928 184 T HA 0.517 4.867 4.350 -0.000 0.000 0.305 184 T C -0.056 174.740 174.700 0.162 0.000 1.035 184 T CA 1.164 63.333 62.100 0.116 0.000 1.145 184 T CB 0.519 69.393 68.868 0.011 0.000 0.963 184 T HN 1.203 nan 8.240 nan 0.000 0.545 185 F N 1.775 121.710 119.950 -0.025 0.000 2.745 185 F HA 0.821 5.348 4.527 -0.000 0.000 0.316 185 F C -1.976 173.817 175.800 -0.012 0.000 1.155 185 F CA -1.967 56.010 58.000 -0.039 0.000 0.937 185 F CB 0.940 39.914 39.000 -0.043 0.000 1.361 185 F HN 0.488 nan 8.300 nan 0.000 0.472 186 L N -0.368 120.838 121.223 -0.029 0.000 2.568 186 L HA 0.912 5.251 4.340 -0.000 0.000 0.257 186 L C -1.870 175.161 176.870 0.268 0.000 1.024 186 L CA -1.169 53.661 54.840 -0.016 0.000 0.854 186 L CB 1.557 43.401 42.059 -0.358 0.000 1.460 186 L HN 0.613 nan 8.230 nan 0.000 0.409 187 V N 1.226 121.397 119.914 0.427 0.000 2.513 187 V HA 0.829 4.949 4.120 -0.000 0.000 0.299 187 V C -0.239 176.040 176.094 0.309 0.000 1.035 187 V CA -0.415 62.143 62.300 0.429 0.000 0.889 187 V CB 1.671 33.863 31.823 0.615 0.000 0.988 187 V HN 0.991 nan 8.190 nan 0.000 0.440 188 R N 2.667 123.336 120.500 0.281 0.000 2.837 188 R HA 0.771 5.111 4.340 -0.000 0.000 0.271 188 R C -0.931 175.569 176.300 0.335 0.000 0.993 188 R CA -0.882 55.325 56.100 0.178 0.000 0.931 188 R CB 2.574 32.940 30.300 0.111 0.000 1.206 188 R HN 0.656 nan 8.270 nan 0.000 0.474 189 E N 1.079 121.423 120.200 0.240 0.000 2.212 189 E HA 0.179 4.528 4.350 -0.000 0.000 0.270 189 E C -0.848 175.766 176.600 0.023 0.000 0.956 189 E CA -0.763 55.724 56.400 0.144 0.000 0.825 189 E CB 1.944 31.761 29.700 0.195 0.000 1.167 189 E HN 0.566 nan 8.360 nan 0.000 0.400 190 S N 1.823 117.485 115.700 -0.064 0.000 2.560 190 S HA -0.067 4.403 4.470 -0.000 0.000 0.284 190 S C 0.974 175.559 174.600 -0.026 0.000 1.327 190 S CA 0.035 58.210 58.200 -0.042 0.000 1.055 190 S CB 1.043 64.204 63.200 -0.065 0.000 0.868 190 S HN 0.704 nan 8.310 nan 0.000 0.506 191 E N 2.878 123.070 120.200 -0.013 0.000 2.047 191 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 191 E C 1.920 178.515 176.600 -0.009 0.000 0.987 191 E CA 2.539 58.936 56.400 -0.006 0.000 0.799 191 E CB -0.605 29.091 29.700 -0.006 0.000 0.752 191 E HN 0.846 nan 8.360 nan 0.000 0.449 192 T N -3.265 111.280 114.554 -0.015 0.000 3.031 192 T HA 0.097 4.447 4.350 -0.000 0.000 0.254 192 T C 0.796 175.485 174.700 -0.019 0.000 1.060 192 T CA 0.591 62.682 62.100 -0.014 0.000 1.135 192 T CB -0.267 68.593 68.868 -0.013 0.000 0.896 192 T HN -0.024 nan 8.240 nan 0.000 0.472 193 T N 3.187 117.722 114.554 -0.032 0.000 2.910 193 T HA 0.439 4.788 4.350 -0.000 0.000 0.323 193 T C -0.250 174.411 174.700 -0.066 0.000 1.091 193 T CA -0.693 61.383 62.100 -0.040 0.000 0.960 193 T CB 1.069 69.912 68.868 -0.042 0.000 1.024 193 T HN 0.351 nan 8.240 nan 0.000 0.509 194 K N 2.405 122.780 120.400 -0.043 0.000 2.511 194 K HA 0.291 4.611 4.320 -0.000 0.000 0.280 194 K C 1.386 177.940 176.600 -0.077 0.000 1.008 194 K CA 1.272 57.533 56.287 -0.044 0.000 1.050 194 K CB -0.369 32.130 32.500 -0.001 0.000 0.889 194 K HN 0.703 nan 8.250 nan 0.000 0.484 195 G N 1.778 110.482 108.800 -0.161 0.000 2.179 195 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 195 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 195 G C 0.047 174.739 174.900 -0.348 0.000 0.977 195 G CA 0.177 45.172 45.100 -0.174 0.000 0.641 195 G HN 0.989 nan 8.290 nan 0.000 0.533 196 A N -0.157 122.411 122.820 -0.419 0.000 2.260 196 A HA 0.831 5.151 4.320 -0.000 0.000 0.314 196 A C -0.487 176.849 177.584 -0.413 0.000 1.257 196 A CA -0.470 51.419 52.037 -0.248 0.000 0.871 196 A CB 0.724 19.659 19.000 -0.108 0.000 1.166 196 A HN 0.607 nan 8.150 nan 0.000 0.522 197 Y N -0.037 120.358 120.300 0.158 0.000 2.598 197 Y HA 0.641 5.191 4.550 -0.000 0.000 0.340 197 Y C 0.340 176.323 175.900 0.140 0.000 1.038 197 Y CA -0.900 57.302 58.100 0.169 0.000 1.100 197 Y CB 2.020 40.602 38.460 0.202 0.000 1.281 197 Y HN 0.669 nan 8.280 nan 0.000 0.488 198 C N 1.774 121.268 119.300 0.325 0.000 2.712 198 C HA 0.634 5.094 4.460 -0.000 0.000 0.308 198 C C -1.018 174.124 174.990 0.254 0.000 1.201 198 C CA -0.895 58.269 59.018 0.243 0.000 1.554 198 C CB 1.565 29.421 27.740 0.193 0.000 2.117 198 C HN 0.688 nan 8.230 nan 0.000 0.480 199 L N 2.646 124.008 121.223 0.232 0.000 2.287 199 L HA 0.650 4.990 4.340 -0.000 0.000 0.287 199 L C -0.235 176.771 176.870 0.226 0.000 1.022 199 L CA 0.654 55.617 54.840 0.204 0.000 0.814 199 L CB 1.278 43.389 42.059 0.086 0.000 1.217 199 L HN 0.688 nan 8.230 nan 0.000 0.420 200 S N 4.112 119.914 115.700 0.170 0.000 2.449 200 S HA 0.812 5.282 4.470 -0.000 0.000 0.310 200 S C -0.858 173.758 174.600 0.027 0.000 1.096 200 S CA -0.557 57.651 58.200 0.013 0.000 1.095 200 S CB 1.514 64.731 63.200 0.028 0.000 1.007 200 S HN 0.456 nan 8.310 nan 0.000 0.474 201 V N 2.731 122.626 119.914 -0.030 0.000 2.709 201 V HA 0.522 4.642 4.120 -0.000 0.000 0.308 201 V C 0.131 176.214 176.094 -0.020 0.000 1.062 201 V CA -1.097 61.233 62.300 0.049 0.000 0.901 201 V CB 2.054 33.945 31.823 0.113 0.000 1.003 201 V HN 0.929 nan 8.190 nan 0.000 0.425 202 S N 2.233 117.933 115.700 -0.000 0.000 2.564 202 S HA 0.601 5.071 4.470 -0.000 0.000 0.278 202 S C -0.630 173.974 174.600 0.007 0.000 1.333 202 S CA -0.136 58.056 58.200 -0.013 0.000 1.048 202 S CB 1.459 64.653 63.200 -0.010 0.000 0.900 202 S HN 0.909 nan 8.310 nan 0.000 0.505 203 D N 0.050 120.463 120.400 0.022 0.000 2.752 203 D HA 0.650 5.290 4.640 -0.000 0.000 0.313 203 D C -1.954 174.421 176.300 0.127 0.000 1.225 203 D CA -0.664 53.372 54.000 0.060 0.000 0.976 203 D CB 1.366 42.192 40.800 0.045 0.000 1.443 203 D HN 0.499 nan 8.370 nan 0.000 0.515 204 F N 0.995 120.938 119.950 -0.011 0.000 2.573 204 F HA 0.406 4.933 4.527 -0.000 0.000 0.316 204 F C -1.627 174.176 175.800 0.006 0.000 1.148 204 F CA -0.580 57.416 58.000 -0.007 0.000 0.940 204 F CB 1.781 40.775 39.000 -0.010 0.000 1.214 204 F HN 0.088 nan 8.300 nan 0.000 0.448 205 D N 5.718 125.720 120.400 -0.662 0.000 2.344 205 D HA 0.200 4.839 4.640 -0.000 0.000 0.239 205 D C 0.521 176.408 176.300 -0.688 0.000 1.064 205 D CA -0.267 53.491 54.000 -0.403 0.000 0.829 205 D CB 1.488 42.128 40.800 -0.266 0.000 1.129 205 D HN 0.562 nan 8.370 nan 0.000 0.506 206 N N 1.506 120.065 118.700 -0.234 0.000 2.192 206 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 206 N C 1.213 176.663 175.510 -0.100 0.000 1.013 206 N CA 0.758 53.803 53.050 -0.008 0.000 0.863 206 N CB 0.205 38.777 38.487 0.142 0.000 0.990 206 N HN 0.406 nan 8.380 nan 0.000 0.430 207 A N -0.055 122.688 122.820 -0.128 0.000 2.345 207 A HA 0.172 4.492 4.320 -0.000 0.000 0.225 207 A C 1.543 179.049 177.584 -0.129 0.000 1.243 207 A CA 0.136 52.118 52.037 -0.091 0.000 0.875 207 A CB 0.275 19.243 19.000 -0.054 0.000 0.929 207 A HN 0.164 nan 8.150 nan 0.000 0.502 208 K N -2.106 118.156 120.400 -0.231 0.000 2.598 208 K HA 0.362 4.682 4.320 -0.000 0.000 0.214 208 K C 0.938 177.357 176.600 -0.302 0.000 1.575 208 K CA 0.350 56.505 56.287 -0.219 0.000 1.042 208 K CB 0.972 33.355 32.500 -0.194 0.000 1.338 208 K HN 0.573 nan 8.250 nan 0.000 0.590 209 G N 2.239 110.675 108.800 -0.606 0.000 2.593 209 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.237 209 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.237 209 G C -0.433 174.085 174.900 -0.638 0.000 1.312 209 G CA -0.593 44.082 45.100 -0.708 0.000 0.896 209 G HN 0.071 nan 8.290 nan 0.000 0.574 210 L N 1.799 122.971 121.223 -0.085 0.000 2.525 210 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 210 L C 0.892 177.732 176.870 -0.050 0.000 1.218 210 L CA 0.910 55.785 54.840 0.060 0.000 0.878 210 L CB 0.188 42.322 42.059 0.125 0.000 1.127 210 L HN 1.037 nan 8.230 nan 0.000 0.492 211 N N 0.964 119.642 118.700 -0.038 0.000 2.825 211 N HA 0.617 5.356 4.740 -0.000 0.000 0.253 211 N C -1.740 173.741 175.510 -0.049 0.000 1.426 211 N CA -0.964 52.054 53.050 -0.052 0.000 0.851 211 N CB 1.760 40.195 38.487 -0.087 0.000 1.470 211 N HN 0.082 nan 8.380 nan 0.000 0.517 212 V N 0.187 120.059 119.914 -0.070 0.000 2.487 212 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 212 V C -0.453 175.478 176.094 -0.273 0.000 1.028 212 V CA -0.698 61.500 62.300 -0.169 0.000 0.860 212 V CB 1.383 33.092 31.823 -0.191 0.000 0.991 212 V HN 0.608 nan 8.190 nan 0.000 0.427 213 K N 3.921 124.144 120.400 -0.295 0.000 2.159 213 K HA 0.575 4.894 4.320 -0.000 0.000 0.266 213 K C -0.931 175.360 176.600 -0.514 0.000 0.975 213 K CA -0.716 55.377 56.287 -0.323 0.000 0.865 213 K CB 1.056 33.453 32.500 -0.172 0.000 1.087 213 K HN 0.706 nan 8.250 nan 0.000 0.446 214 H N 2.623 121.496 119.070 -0.329 0.000 2.547 214 H HA 0.224 4.780 4.556 -0.000 0.000 0.342 214 H C -1.096 173.998 175.328 -0.390 0.000 1.048 214 H CA -0.571 55.349 56.048 -0.214 0.000 1.204 214 H CB 0.979 30.674 29.762 -0.111 0.000 1.493 214 H HN 0.487 nan 8.280 nan 0.000 0.511 215 Y N 1.432 121.783 120.300 0.086 0.000 2.341 215 Y HA 0.234 4.784 4.550 -0.000 0.000 0.338 215 Y C 0.588 176.522 175.900 0.056 0.000 0.965 215 Y CA -0.845 57.280 58.100 0.042 0.000 1.108 215 Y CB 1.593 40.039 38.460 -0.023 0.000 1.180 215 Y HN 0.298 nan 8.280 nan 0.000 0.458 216 K N 4.129 124.628 120.400 0.166 0.000 2.322 216 K HA 0.379 4.698 4.320 -0.000 0.000 0.283 216 K C -0.679 175.981 176.600 0.099 0.000 1.042 216 K CA -0.198 56.157 56.287 0.113 0.000 0.958 216 K CB 0.933 33.466 32.500 0.055 0.000 0.984 216 K HN 0.616 nan 8.250 nan 0.000 0.473 217 I N 5.291 125.933 120.570 0.120 0.000 2.291 217 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 217 I C 0.530 176.672 176.117 0.040 0.000 1.050 217 I CA -0.561 60.807 61.300 0.113 0.000 1.245 217 I CB 0.385 38.528 38.000 0.240 0.000 1.405 217 I HN 0.324 nan 8.210 nan 0.000 0.478 218 R N 4.927 125.261 120.500 -0.276 0.000 2.543 218 R HA 0.587 4.927 4.340 -0.000 0.000 0.268 218 R C -0.409 175.705 176.300 -0.310 0.000 1.067 218 R CA -0.976 54.871 56.100 -0.421 0.000 1.142 218 R CB 1.054 30.787 30.300 -0.946 0.000 1.110 218 R HN 0.359 nan 8.270 nan 0.000 0.549 219 K N 1.181 121.483 120.400 -0.165 0.000 2.619 219 K HA 0.346 4.666 4.320 -0.000 0.000 0.251 219 K C -1.549 175.016 176.600 -0.058 0.000 0.987 219 K CA -0.174 56.016 56.287 -0.161 0.000 0.844 219 K CB 0.846 33.145 32.500 -0.334 0.000 1.237 219 K HN 0.481 nan 8.250 nan 0.000 0.447 220 L N 3.123 124.361 121.223 0.024 0.000 2.334 220 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 220 L C 0.421 177.278 176.870 -0.022 0.000 1.020 220 L CA -0.984 53.875 54.840 0.032 0.000 0.812 220 L CB 1.493 43.608 42.059 0.093 0.000 1.264 220 L HN 0.721 nan 8.230 nan 0.000 0.439 221 D N -0.308 120.082 120.400 -0.016 0.000 2.218 221 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 221 D C 1.832 178.119 176.300 -0.022 0.000 0.976 221 D CA 1.379 55.365 54.000 -0.024 0.000 0.853 221 D CB 0.150 40.943 40.800 -0.011 0.000 0.939 221 D HN 0.575 nan 8.370 nan 0.000 0.481 222 S N -1.324 114.367 115.700 -0.015 0.000 2.593 222 S HA 0.386 4.855 4.470 -0.000 0.000 0.217 222 S C 0.988 175.571 174.600 -0.027 0.000 0.966 222 S CA 0.173 58.362 58.200 -0.019 0.000 0.914 222 S CB 0.723 63.913 63.200 -0.016 0.000 0.776 222 S HN 0.251 nan 8.310 nan 0.000 0.523 223 G N -0.253 108.530 108.800 -0.030 0.000 2.726 223 G HA2 0.614 4.574 3.960 -0.000 0.000 0.198 223 G HA3 0.614 4.574 3.960 -0.000 0.000 0.198 223 G C -0.372 174.499 174.900 -0.048 0.000 1.195 223 G CA -0.173 44.905 45.100 -0.037 0.000 0.951 223 G HN 0.529 nan 8.290 nan 0.000 0.532 224 G N -1.262 107.525 108.800 -0.022 0.000 2.938 224 G HA2 0.593 4.553 3.960 -0.000 0.000 0.258 224 G HA3 0.593 4.553 3.960 -0.000 0.000 0.258 224 G C -1.052 173.871 174.900 0.038 0.000 1.356 224 G CA -0.924 44.161 45.100 -0.025 0.000 1.052 224 G HN 0.343 nan 8.290 nan 0.000 0.550 225 F N 0.223 120.310 119.950 0.229 0.000 2.459 225 F HA 0.497 5.023 4.527 -0.000 0.000 0.346 225 F C 0.228 176.264 175.800 0.394 0.000 1.128 225 F CA 0.487 58.636 58.000 0.248 0.000 1.268 225 F CB 0.787 39.922 39.000 0.225 0.000 1.161 225 F HN 0.512 nan 8.300 nan 0.000 0.583 226 Y N 0.659 121.185 120.300 0.376 0.000 2.604 226 Y HA 0.503 5.053 4.550 -0.000 0.000 0.331 226 Y C -0.341 175.699 175.900 0.234 0.000 1.158 226 Y CA -1.604 56.681 58.100 0.309 0.000 1.056 226 Y CB 0.671 39.230 38.460 0.165 0.000 1.330 226 Y HN 0.466 nan 8.280 nan 0.000 0.457 227 I N -1.542 119.245 120.570 0.363 0.000 4.187 227 I HA 0.360 4.530 4.170 -0.000 0.000 0.326 227 I C 0.211 176.509 176.117 0.302 0.000 1.302 227 I CA 0.270 61.677 61.300 0.179 0.000 1.196 227 I CB 1.360 39.299 38.000 -0.103 0.000 1.095 227 I HN 0.605 nan 8.210 nan 0.000 0.411 228 T N 0.575 115.374 114.554 0.408 0.000 2.928 228 T HA 0.270 4.620 4.350 -0.000 0.000 0.296 228 T C 1.011 175.803 174.700 0.153 0.000 1.000 228 T CA 0.089 62.365 62.100 0.294 0.000 0.989 228 T CB 1.605 70.576 68.868 0.173 0.000 1.005 228 T HN 0.331 nan 8.240 nan 0.000 0.442 229 S N 4.741 120.367 115.700 -0.124 0.000 2.419 229 S HA -0.202 4.268 4.470 -0.000 0.000 0.235 229 S C 1.848 176.206 174.600 -0.403 0.000 1.019 229 S CA 1.293 59.075 58.200 -0.696 0.000 0.982 229 S CB -0.501 62.356 63.200 -0.572 0.000 0.789 229 S HN 0.890 nan 8.310 nan 0.000 0.490 230 R N 0.990 121.380 120.500 -0.183 0.000 2.285 230 R HA 0.060 4.400 4.340 -0.000 0.000 0.213 230 R C -0.234 175.969 176.300 -0.162 0.000 1.068 230 R CA 1.086 57.101 56.100 -0.142 0.000 1.004 230 R CB -0.730 29.528 30.300 -0.069 0.000 0.873 230 R HN 0.305 nan 8.270 nan 0.000 0.467 231 T N 1.622 116.082 114.554 -0.157 0.000 2.864 231 T HA 0.281 4.631 4.350 -0.000 0.000 0.299 231 T C -0.994 173.475 174.700 -0.384 0.000 1.011 231 T CA -0.797 61.139 62.100 -0.274 0.000 0.975 231 T CB 1.855 70.635 68.868 -0.147 0.000 0.962 231 T HN 0.155 nan 8.240 nan 0.000 0.448 232 Q N 2.084 121.526 119.800 -0.597 0.000 2.351 232 Q HA 0.769 5.109 4.340 -0.000 0.000 0.273 232 Q C -1.306 174.139 176.000 -0.924 0.000 1.077 232 Q CA -0.988 54.530 55.803 -0.475 0.000 0.843 232 Q CB 2.268 30.895 28.738 -0.186 0.000 1.367 232 Q HN 0.529 nan 8.270 nan 0.000 0.449 233 F N -0.530 119.484 119.950 0.107 0.000 2.588 233 F HA 0.176 4.703 4.527 -0.000 0.000 0.310 233 F C 1.007 176.953 175.800 0.243 0.000 1.082 233 F CA -0.817 57.254 58.000 0.118 0.000 0.929 233 F CB 1.921 40.982 39.000 0.102 0.000 1.254 233 F HN 0.648 nan 8.300 nan 0.000 0.455 234 S N -0.403 115.507 115.700 0.351 0.000 2.481 234 S HA 0.103 4.573 4.470 -0.000 0.000 0.231 234 S C 0.410 175.272 174.600 0.437 0.000 0.996 234 S CA 0.715 59.098 58.200 0.306 0.000 0.942 234 S CB -0.431 62.880 63.200 0.185 0.000 0.768 234 S HN 0.727 nan 8.310 nan 0.000 0.520 235 S N -0.896 115.036 115.700 0.387 0.000 2.615 235 S HA 0.557 5.027 4.470 -0.000 0.000 0.269 235 S C 0.297 174.766 174.600 -0.218 0.000 1.161 235 S CA -0.935 57.327 58.200 0.102 0.000 0.817 235 S CB 0.454 63.694 63.200 0.067 0.000 1.131 235 S HN 0.093 nan 8.310 nan 0.000 0.467 236 L N 1.251 122.139 121.223 -0.558 0.000 2.046 236 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 236 L C 2.895 179.647 176.870 -0.197 0.000 1.077 236 L CA 1.462 56.023 54.840 -0.465 0.000 0.747 236 L CB -0.686 41.108 42.059 -0.442 0.000 0.896 236 L HN 0.760 nan 8.230 nan 0.000 0.432 237 Q N 0.181 119.989 119.800 0.013 0.000 2.096 237 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 237 Q C 1.926 177.907 176.000 -0.031 0.000 0.982 237 Q CA 1.595 57.489 55.803 0.151 0.000 0.850 237 Q CB -0.731 28.127 28.738 0.200 0.000 0.901 237 Q HN 0.605 nan 8.270 nan 0.000 0.422 238 Q N 0.548 120.325 119.800 -0.039 0.000 2.084 238 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 238 Q C 2.354 178.122 176.000 -0.386 0.000 0.978 238 Q CA 1.030 56.802 55.803 -0.051 0.000 0.844 238 Q CB -0.144 28.674 28.738 0.134 0.000 0.898 238 Q HN 0.389 nan 8.270 nan 0.000 0.426 239 L N 0.208 121.064 121.223 -0.612 0.000 2.012 239 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 239 L C 2.201 178.711 176.870 -0.601 0.000 1.073 239 L CA 1.064 55.231 54.840 -1.121 0.000 0.748 239 L CB -0.205 41.517 42.059 -0.561 0.000 0.891 239 L HN 0.025 nan 8.230 nan 0.000 0.431 240 V N 0.275 119.882 119.914 -0.512 0.000 2.343 240 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 240 V C 2.836 178.672 176.094 -0.430 0.000 1.051 240 V CA 1.697 63.640 62.300 -0.595 0.000 1.036 240 V CB -1.077 30.132 31.823 -1.024 0.000 0.654 240 V HN 0.624 nan 8.190 nan 0.000 0.451 241 A N -0.949 121.697 122.820 -0.290 0.000 1.908 241 A HA -0.293 4.026 4.320 -0.000 0.000 0.218 241 A C 2.159 179.613 177.584 -0.217 0.000 1.181 241 A CA 2.236 54.165 52.037 -0.180 0.000 0.627 241 A CB -0.810 18.144 19.000 -0.078 0.000 0.818 241 A HN 0.658 nan 8.150 nan 0.000 0.445 242 Y N -1.029 119.027 120.300 -0.406 0.000 2.114 242 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 242 Y C 2.090 177.699 175.900 -0.485 0.000 1.143 242 Y CA 2.183 60.023 58.100 -0.433 0.000 1.135 242 Y CB -0.395 37.754 38.460 -0.519 0.000 0.980 242 Y HN 0.364 nan 8.280 nan 0.000 0.499 243 Y N -0.526 119.701 120.300 -0.122 0.000 2.571 243 Y HA -0.091 4.459 4.550 -0.000 0.000 0.294 243 Y C 2.546 178.262 175.900 -0.307 0.000 1.141 243 Y CA 1.161 59.152 58.100 -0.181 0.000 1.308 243 Y CB -0.389 37.945 38.460 -0.210 0.000 1.002 243 Y HN 0.090 nan 8.280 nan 0.000 0.551 244 S N -0.475 115.067 115.700 -0.264 0.000 2.436 244 S HA -0.113 4.356 4.470 -0.000 0.000 0.228 244 S C 2.005 176.460 174.600 -0.242 0.000 1.014 244 S CA 0.828 58.884 58.200 -0.240 0.000 0.950 244 S CB 0.019 63.096 63.200 -0.206 0.000 0.784 244 S HN 0.450 nan 8.310 nan 0.000 0.504 245 K N 1.294 121.443 120.400 -0.417 0.000 2.137 245 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 245 K C 0.217 176.476 176.600 -0.570 0.000 1.052 245 K CA 0.647 56.599 56.287 -0.560 0.000 0.961 245 K CB 0.184 32.179 32.500 -0.842 0.000 0.741 245 K HN 0.654 nan 8.250 nan 0.000 0.452 246 H N -4.274 114.612 119.070 -0.307 0.000 3.112 246 H HA 0.358 4.914 4.556 -0.000 0.000 0.347 246 H C 0.001 175.229 175.328 -0.165 0.000 1.188 246 H CA -0.420 55.479 56.048 -0.248 0.000 1.240 246 H CB 1.703 31.294 29.762 -0.285 0.000 1.920 246 H HN -0.033 nan 8.280 nan 0.000 0.535 247 A N 1.776 124.644 122.820 0.079 0.000 1.908 247 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 247 A C 1.126 178.834 177.584 0.208 0.000 1.181 247 A CA 1.778 53.882 52.037 0.112 0.000 0.627 247 A CB -0.808 18.204 19.000 0.019 0.000 0.818 247 A HN 0.972 nan 8.150 nan 0.000 0.445 248 D N -2.960 117.493 120.400 0.088 0.000 2.702 248 D HA -0.116 4.524 4.640 -0.000 0.000 0.233 248 D C 0.876 177.281 176.300 0.175 0.000 1.164 248 D CA 2.075 56.129 54.000 0.088 0.000 0.638 248 D CB -1.383 39.493 40.800 0.126 0.000 1.041 248 D HN 1.329 nan 8.370 nan 0.000 0.422 249 G N -2.048 106.817 108.800 0.108 0.000 2.481 249 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.200 249 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.200 249 G C 0.495 175.433 174.900 0.064 0.000 1.012 249 G CA -0.061 45.093 45.100 0.091 0.000 0.676 249 G HN 0.471 nan 8.290 nan 0.000 0.488 250 L N 0.924 122.170 121.223 0.038 0.000 2.476 250 L HA 0.201 4.541 4.340 -0.000 0.000 0.264 250 L C 2.161 179.069 176.870 0.062 0.000 1.224 250 L CA -0.088 54.746 54.840 -0.011 0.000 0.821 250 L CB 0.573 42.580 42.059 -0.087 0.000 1.101 250 L HN 0.324 nan 8.230 nan 0.000 0.488 251 C N -0.917 118.444 119.300 0.102 0.000 2.446 251 C HA -0.003 4.457 4.460 -0.000 0.000 0.279 251 C C 0.841 175.921 174.990 0.151 0.000 1.366 251 C CA 0.230 59.320 59.018 0.119 0.000 1.763 251 C CB -1.266 26.554 27.740 0.134 0.000 1.929 251 C HN 0.740 nan 8.230 nan 0.000 0.509 252 H N -1.126 117.967 119.070 0.038 0.000 3.064 252 H HA 0.424 4.980 4.556 -0.000 0.000 0.352 252 H C -0.203 175.132 175.328 0.011 0.000 1.260 252 H CA -0.781 55.285 56.048 0.030 0.000 1.160 252 H CB 0.904 30.689 29.762 0.039 0.000 1.879 252 H HN 0.217 nan 8.280 nan 0.000 0.544 253 R N 3.266 123.758 120.500 -0.014 0.000 2.774 253 R HA 0.276 4.616 4.340 -0.000 0.000 0.269 253 R C -0.621 175.766 176.300 0.144 0.000 1.068 253 R CA -0.585 55.541 56.100 0.043 0.000 1.180 253 R CB 0.520 30.789 30.300 -0.052 0.000 1.077 253 R HN 0.327 nan 8.270 nan 0.000 0.513 254 L N 1.664 122.863 121.223 -0.040 0.000 2.416 254 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 254 L C 1.256 178.148 176.870 0.037 0.000 1.161 254 L CA -0.081 54.679 54.840 -0.133 0.000 0.845 254 L CB 1.207 42.840 42.059 -0.710 0.000 1.119 254 L HN 1.042 nan 8.230 nan 0.000 0.464 255 T N -1.640 113.032 114.554 0.196 0.000 3.478 255 T HA 0.130 4.480 4.350 -0.000 0.000 0.223 255 T C 0.390 175.255 174.700 0.276 0.000 0.958 255 T CA -0.329 61.886 62.100 0.192 0.000 1.324 255 T CB 0.123 69.074 68.868 0.139 0.000 1.262 255 T HN 0.615 nan 8.240 nan 0.000 0.379 256 N N 1.086 119.934 118.700 0.247 0.000 2.335 256 N HA 0.408 5.148 4.740 -0.000 0.000 0.304 256 N C -0.819 174.687 175.510 -0.007 0.000 1.135 256 N CA -0.633 52.523 53.050 0.177 0.000 0.817 256 N CB 2.015 40.553 38.487 0.086 0.000 1.294 256 N HN 0.235 nan 8.380 nan 0.000 0.497 257 V N 0.802 120.662 119.914 -0.091 0.000 2.599 257 V HA -0.048 4.072 4.120 -0.000 0.000 0.300 257 V C 1.243 177.247 176.094 -0.150 0.000 1.034 257 V CA -0.772 61.345 62.300 -0.306 0.000 1.115 257 V CB 0.178 32.000 31.823 -0.001 0.000 0.934 257 V HN 0.816 nan 8.190 nan 0.000 0.485 258 C N 9.207 128.378 119.300 -0.215 0.000 2.657 258 C HA 0.233 4.693 4.460 -0.000 0.000 0.420 258 C C -0.789 174.248 174.990 0.077 0.000 1.323 258 C CA -1.160 57.780 59.018 -0.130 0.000 1.894 258 C CB -0.129 27.396 27.740 -0.358 0.000 2.681 258 C HN 0.907 nan 8.230 nan 0.000 0.613 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.107 63.100 0.012 0.000 0.800 259 P CB 0.000 31.720 31.700 0.034 0.000 0.726