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 3ol1_1_A DATA FIRST_RESID 145 DATA SEQUENCE RLGDLYEEEX RELRRQVDQL TNDKARVEVE RDNLAEDIXR LREKLQEEXL DATA SEQUENCE QREEAENTLQ SFRQDVDNAS LARLDLERKV ESLQEEIAFL KKLHEEEIQE DATA SEQUENCE LQAQI 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 145 R HA 0.000 nan 4.340 nan 0.000 0.208 145 R C 0.000 176.311 176.300 0.019 0.000 0.893 145 R CA 0.000 56.106 56.100 0.009 0.000 0.921 145 R CB 0.000 30.302 30.300 0.003 0.000 0.687 146 L N 0.073 121.309 121.223 0.021 0.000 5.360 146 L HA -0.197 4.143 4.340 -0.000 0.000 0.435 146 L C 0.612 177.510 176.870 0.046 0.000 0.974 146 L CA 2.181 57.038 54.840 0.028 0.000 1.285 146 L CB -1.324 40.749 42.059 0.024 0.000 1.652 146 L HN 0.425 nan 8.230 nan 0.000 0.666 147 G N -0.434 108.397 108.800 0.052 0.000 3.397 147 G HA2 0.101 4.061 3.960 -0.000 0.000 0.248 147 G HA3 0.101 4.061 3.960 -0.000 0.000 0.248 147 G C 0.739 175.700 174.900 0.101 0.000 1.284 147 G CA 0.451 45.607 45.100 0.094 0.000 1.570 147 G HN 0.550 nan 8.290 nan 0.000 0.587 148 D N -0.237 120.213 120.400 0.084 0.000 2.441 148 D HA 0.032 4.672 4.640 -0.000 0.000 0.210 148 D C 1.929 178.285 176.300 0.094 0.000 1.102 148 D CA -0.153 53.893 54.000 0.076 0.000 0.840 148 D CB 0.671 41.495 40.800 0.040 0.000 0.990 148 D HN 0.190 nan 8.370 nan 0.000 0.505 149 L N 0.435 121.714 121.223 0.093 0.000 2.465 149 L HA -0.030 4.310 4.340 -0.000 0.000 0.224 149 L C 1.828 178.752 176.870 0.090 0.000 1.145 149 L CA 0.833 55.712 54.840 0.064 0.000 0.834 149 L CB -0.850 41.229 42.059 0.034 0.000 0.944 149 L HN 0.147 nan 8.230 nan 0.000 0.451 150 Y N 0.653 120.953 120.300 -0.000 0.000 2.144 150 Y HA -0.176 4.374 4.550 -0.000 0.000 0.272 150 Y C 2.408 178.308 175.900 -0.000 0.000 1.092 150 Y CA 1.227 59.327 58.100 -0.000 0.000 1.080 150 Y CB 0.148 38.608 38.460 -0.000 0.000 1.003 150 Y HN 0.078 nan 8.280 nan 0.000 0.477 151 E N 0.157 120.528 120.200 0.284 0.000 2.393 151 E HA -0.238 4.112 4.350 -0.000 0.000 0.201 151 E C 1.821 178.482 176.600 0.100 0.000 1.025 151 E CA 0.761 57.246 56.400 0.142 0.000 0.856 151 E CB 0.011 29.738 29.700 0.046 0.000 0.771 151 E HN 0.474 nan 8.360 nan 0.000 0.526 152 E N 1.246 121.504 120.200 0.096 0.000 2.045 152 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 152 E C 0.930 177.556 176.600 0.044 0.000 0.968 152 E CA 0.412 56.845 56.400 0.055 0.000 0.813 152 E CB 0.180 29.906 29.700 0.044 0.000 0.780 152 E HN 0.061 nan 8.360 nan 0.000 0.455 156 E N 1.553 121.763 120.200 0.016 0.000 2.209 156 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 156 E C 1.560 178.163 176.600 0.007 0.000 0.993 156 E CA 1.309 57.714 56.400 0.009 0.000 0.819 156 E CB 0.062 29.764 29.700 0.005 0.000 0.745 156 E HN 0.484 nan 8.360 nan 0.000 0.477 157 L N -0.179 121.048 121.223 0.008 0.000 2.007 157 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 157 L C 2.705 179.580 176.870 0.009 0.000 1.073 157 L CA 0.683 55.526 54.840 0.006 0.000 0.744 157 L CB -0.568 41.495 42.059 0.006 0.000 0.898 157 L HN 0.016 nan 8.230 nan 0.000 0.435 158 R N 0.160 120.668 120.500 0.014 0.000 2.178 158 R HA -0.245 4.095 4.340 -0.000 0.000 0.257 158 R C 2.308 178.614 176.300 0.009 0.000 1.163 158 R CA 1.456 57.564 56.100 0.013 0.000 0.981 158 R CB -0.683 29.627 30.300 0.016 0.000 0.878 158 R HN 0.318 nan 8.270 nan 0.000 0.454 159 R N 1.197 121.702 120.500 0.009 0.000 2.066 159 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 159 R C 2.051 178.354 176.300 0.005 0.000 1.131 159 R CA 1.609 57.712 56.100 0.006 0.000 0.955 159 R CB -0.197 30.107 30.300 0.006 0.000 0.851 159 R HN 0.435 nan 8.270 nan 0.000 0.432 160 Q N -0.124 119.679 119.800 0.004 0.000 2.096 160 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 160 Q C 2.091 178.093 176.000 0.003 0.000 0.982 160 Q CA 1.651 57.455 55.803 0.002 0.000 0.850 160 Q CB -0.065 28.674 28.738 0.001 0.000 0.901 160 Q HN 0.160 nan 8.270 nan 0.000 0.422 161 V N 1.929 121.846 119.914 0.004 0.000 2.720 161 V HA -0.230 3.890 4.120 -0.000 0.000 0.256 161 V C 1.384 177.480 176.094 0.004 0.000 1.082 161 V CA 1.755 64.058 62.300 0.004 0.000 1.101 161 V CB -0.479 31.348 31.823 0.006 0.000 0.693 161 V HN 0.355 nan 8.190 nan 0.000 0.479 162 D N -0.639 119.764 120.400 0.004 0.000 2.197 162 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 162 D C 2.112 178.413 176.300 0.003 0.000 0.963 162 D CA 0.827 54.829 54.000 0.004 0.000 0.864 162 D CB -0.248 40.554 40.800 0.004 0.000 1.009 162 D HN 0.355 nan 8.370 nan 0.000 0.479 163 Q N 1.220 121.021 119.800 0.003 0.000 2.096 163 Q HA -0.146 4.194 4.340 -0.000 0.000 0.208 163 Q C 2.210 178.211 176.000 0.002 0.000 0.993 163 Q CA 1.399 57.203 55.803 0.002 0.000 0.862 163 Q CB -0.482 28.257 28.738 0.002 0.000 0.915 163 Q HN 0.292 nan 8.270 nan 0.000 0.416 164 L N -1.071 120.153 121.223 0.002 0.000 2.109 164 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 164 L C 2.311 179.182 176.870 0.001 0.000 1.086 164 L CA 1.457 56.297 54.840 0.001 0.000 0.760 164 L CB -0.767 41.292 42.059 0.001 0.000 0.910 164 L HN 0.239 nan 8.230 nan 0.000 0.437 165 T N -0.142 114.413 114.554 0.002 0.000 2.833 165 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 165 T C 1.638 176.339 174.700 0.002 0.000 1.054 165 T CA 1.564 63.665 62.100 0.002 0.000 1.135 165 T CB -0.260 68.609 68.868 0.002 0.000 0.869 165 T HN 0.446 nan 8.240 nan 0.000 0.466 166 N N 0.296 118.997 118.700 0.002 0.000 2.220 166 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 166 N C 1.482 176.993 175.510 0.001 0.000 1.023 166 N CA 0.877 53.928 53.050 0.001 0.000 0.856 166 N CB 0.026 38.514 38.487 0.001 0.000 0.997 166 N HN 0.226 nan 8.380 nan 0.000 0.429 167 D N 1.517 121.917 120.400 0.001 0.000 2.103 167 D HA -0.221 4.419 4.640 -0.000 0.000 0.190 167 D C 1.673 177.973 176.300 0.001 0.000 0.997 167 D CA 1.220 55.221 54.000 0.001 0.000 0.833 167 D CB -0.340 40.460 40.800 0.001 0.000 0.961 167 D HN 0.191 nan 8.370 nan 0.000 0.447 168 K N 0.528 120.929 120.400 0.001 0.000 2.160 168 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 168 K C 1.871 178.472 176.600 0.001 0.000 1.047 168 K CA 1.442 57.729 56.287 0.001 0.000 0.930 168 K CB -0.040 32.461 32.500 0.001 0.000 0.720 168 K HN 0.101 nan 8.250 nan 0.000 0.450 169 A N 1.124 123.945 122.820 0.001 0.000 1.930 169 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 169 A C 2.085 179.669 177.584 0.001 0.000 1.176 169 A CA 0.996 53.034 52.037 0.001 0.000 0.632 169 A CB -0.439 18.562 19.000 0.001 0.000 0.819 169 A HN 0.368 nan 8.150 nan 0.000 0.445 170 R N 0.004 120.505 120.500 0.001 0.000 2.081 170 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 170 R C 1.770 178.071 176.300 0.000 0.000 1.131 170 R CA 1.942 58.042 56.100 0.001 0.000 0.960 170 R CB -0.347 29.953 30.300 0.001 0.000 0.856 170 R HN 0.307 nan 8.270 nan 0.000 0.436 171 V N 1.199 121.114 119.914 0.000 0.000 2.323 171 V HA -0.168 3.952 4.120 -0.000 0.000 0.244 171 V C 2.076 178.170 176.094 0.000 0.000 1.041 171 V CA 1.891 64.191 62.300 0.000 0.000 1.025 171 V CB -0.560 31.264 31.823 0.000 0.000 0.656 171 V HN 0.388 nan 8.190 nan 0.000 0.451 172 E N 0.177 120.377 120.200 0.000 0.000 2.097 172 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 172 E C 2.255 178.855 176.600 0.000 0.000 1.000 172 E CA 1.753 58.153 56.400 0.000 0.000 0.804 172 E CB -0.280 29.421 29.700 0.000 0.000 0.740 172 E HN 0.442 nan 8.360 nan 0.000 0.454 173 V N 1.440 121.354 119.914 0.000 0.000 2.427 173 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 173 V C 1.970 178.064 176.094 0.000 0.000 1.051 173 V CA 1.747 64.047 62.300 0.000 0.000 1.048 173 V CB -0.406 31.417 31.823 0.000 0.000 0.666 173 V HN 0.257 nan 8.190 nan 0.000 0.456 174 E N 0.191 120.392 120.200 0.000 0.000 2.047 174 E HA -0.268 4.082 4.350 -0.000 0.000 0.191 174 E C 2.326 178.926 176.600 0.000 0.000 0.987 174 E CA 1.464 57.864 56.400 0.000 0.000 0.799 174 E CB -0.271 29.430 29.700 0.000 0.000 0.752 174 E HN 0.559 nan 8.360 nan 0.000 0.449 175 R N 1.489 121.989 120.500 0.000 0.000 2.082 175 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 175 R C 1.771 178.071 176.300 0.000 0.000 1.136 175 R CA 2.212 58.312 56.100 0.000 0.000 0.935 175 R CB -0.284 30.016 30.300 0.000 0.000 0.842 175 R HN 0.027 nan 8.270 nan 0.000 0.430 176 D N 0.066 120.466 120.400 0.000 0.000 2.203 176 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 176 D C 1.462 177.762 176.300 -0.000 0.000 0.997 176 D CA 1.498 55.498 54.000 0.000 0.000 0.863 176 D CB -0.416 40.384 40.800 0.000 0.000 0.928 176 D HN 0.528 nan 8.370 nan 0.000 0.458 177 N N 0.047 118.747 118.700 -0.000 0.000 2.109 177 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 177 N C 2.098 177.608 175.510 -0.000 0.000 1.034 177 N CA 0.365 53.415 53.050 -0.000 0.000 0.846 177 N CB -0.001 38.486 38.487 -0.000 0.000 1.010 177 N HN 0.082 nan 8.380 nan 0.000 0.425 178 L N 1.028 122.251 121.223 -0.000 0.000 2.079 178 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 178 L C 2.601 179.471 176.870 -0.000 0.000 1.081 178 L CA 0.754 55.594 54.840 -0.000 0.000 0.752 178 L CB -0.610 41.449 42.059 -0.000 0.000 0.896 178 L HN 0.220 nan 8.230 nan 0.000 0.433 179 A N 0.187 123.007 122.820 -0.000 0.000 1.892 179 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 179 A C 2.174 179.758 177.584 -0.000 0.000 1.188 179 A CA 1.950 53.987 52.037 -0.000 0.000 0.631 179 A CB -0.490 18.510 19.000 -0.000 0.000 0.822 179 A HN 0.472 nan 8.150 nan 0.000 0.447 180 E N -0.520 119.680 120.200 -0.000 0.000 2.204 180 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 180 E C 1.292 177.892 176.600 -0.000 0.000 0.989 180 E CA 0.909 57.309 56.400 -0.000 0.000 0.824 180 E CB -0.119 29.580 29.700 -0.000 0.000 0.756 180 E HN 0.555 nan 8.360 nan 0.000 0.477 181 D N 0.681 121.081 120.400 -0.000 0.000 2.123 181 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 181 D C 1.211 177.511 176.300 -0.000 0.000 0.976 181 D CA 0.418 54.418 54.000 -0.000 0.000 0.831 181 D CB -0.054 40.746 40.800 -0.000 0.000 0.974 181 D HN 0.087 nan 8.370 nan 0.000 0.469 185 L N 2.258 123.480 121.223 -0.001 0.000 2.023 185 L HA 0.097 4.437 4.340 -0.000 0.000 0.205 185 L C 2.299 179.169 176.870 -0.001 0.000 1.073 185 L CA 2.092 56.932 54.840 -0.001 0.000 0.745 185 L CB -0.564 41.495 42.059 -0.001 0.000 0.900 185 L HN 0.179 nan 8.230 nan 0.000 0.435 186 R N -0.344 120.155 120.500 -0.001 0.000 2.117 186 R HA -0.213 4.127 4.340 -0.000 0.000 0.243 186 R C 2.086 178.386 176.300 -0.001 0.000 1.143 186 R CA 1.983 58.083 56.100 -0.001 0.000 0.968 186 R CB -0.221 30.079 30.300 -0.001 0.000 0.863 186 R HN 0.550 nan 8.270 nan 0.000 0.444 187 E N 0.038 120.238 120.200 -0.001 0.000 2.110 187 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 187 E C 1.894 178.493 176.600 -0.001 0.000 0.988 187 E CA 1.133 57.533 56.400 -0.001 0.000 0.804 187 E CB -0.053 29.646 29.700 -0.001 0.000 0.745 187 E HN 0.332 nan 8.360 nan 0.000 0.458 188 K N 0.706 121.105 120.400 -0.001 0.000 2.148 188 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 188 K C 2.148 178.747 176.600 -0.002 0.000 1.050 188 K CA 0.488 56.774 56.287 -0.002 0.000 0.942 188 K CB 0.056 32.555 32.500 -0.002 0.000 0.724 188 K HN 0.003 nan 8.250 nan 0.000 0.446 189 L N 1.410 122.633 121.223 -0.001 0.000 2.007 189 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 189 L C 2.103 178.972 176.870 -0.001 0.000 1.073 189 L CA 1.695 56.534 54.840 -0.001 0.000 0.744 189 L CB -0.736 41.322 42.059 -0.001 0.000 0.898 189 L HN 0.177 nan 8.230 nan 0.000 0.435 190 Q N -0.011 119.789 119.800 -0.001 0.000 2.197 190 Q HA -0.264 4.076 4.340 -0.000 0.000 0.211 190 Q C 2.108 178.107 176.000 -0.002 0.000 0.993 190 Q CA 1.696 57.498 55.803 -0.001 0.000 0.883 190 Q CB -0.564 28.174 28.738 -0.001 0.000 0.916 190 Q HN 0.586 nan 8.270 nan 0.000 0.418 191 E N 0.917 121.116 120.200 -0.002 0.000 2.001 191 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 191 E C 0.614 177.212 176.600 -0.003 0.000 1.002 191 E CA 0.490 56.889 56.400 -0.003 0.000 0.819 191 E CB -0.006 29.693 29.700 -0.003 0.000 0.769 191 E HN 0.267 nan 8.360 nan 0.000 0.454 195 Q N 1.031 120.829 119.800 -0.004 0.000 2.050 195 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 195 Q C 1.889 177.885 176.000 -0.006 0.000 0.980 195 Q CA 1.724 57.523 55.803 -0.006 0.000 0.840 195 Q CB -0.243 28.491 28.738 -0.007 0.000 0.898 195 Q HN 0.378 nan 8.270 nan 0.000 0.424 196 R N 1.063 121.561 120.500 -0.004 0.000 2.113 196 R HA -0.208 4.132 4.340 -0.000 0.000 0.231 196 R C 2.147 178.447 176.300 -0.001 0.000 1.129 196 R CA 1.949 58.047 56.100 -0.002 0.000 0.915 196 R CB -0.382 29.918 30.300 -0.001 0.000 0.837 196 R HN 0.369 nan 8.270 nan 0.000 0.430 197 E N 0.316 120.516 120.200 0.000 0.000 2.086 197 E HA -0.299 4.051 4.350 -0.000 0.000 0.205 197 E C 1.946 178.546 176.600 0.001 0.000 1.027 197 E CA 2.125 58.526 56.400 0.002 0.000 0.830 197 E CB -0.223 29.478 29.700 0.001 0.000 0.751 197 E HN 0.482 nan 8.360 nan 0.000 0.456 198 E N -0.398 119.801 120.200 -0.002 0.000 2.085 198 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 198 E C 1.972 178.568 176.600 -0.006 0.000 0.994 198 E CA 1.006 57.404 56.400 -0.003 0.000 0.801 198 E CB -0.176 29.520 29.700 -0.007 0.000 0.743 198 E HN 0.413 nan 8.360 nan 0.000 0.453 199 A N 1.283 124.098 122.820 -0.008 0.000 1.858 199 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 199 A C 1.923 179.506 177.584 -0.002 0.000 1.190 199 A CA 1.759 53.789 52.037 -0.011 0.000 0.617 199 A CB -0.597 18.396 19.000 -0.011 0.000 0.827 199 A HN 0.291 nan 8.150 nan 0.000 0.443 200 E N -0.081 120.122 120.200 0.005 0.000 2.085 200 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 200 E C 1.907 178.519 176.600 0.019 0.000 0.994 200 E CA 1.361 57.768 56.400 0.013 0.000 0.801 200 E CB -0.372 29.334 29.700 0.011 0.000 0.743 200 E HN 0.726 nan 8.360 nan 0.000 0.453 201 N N -0.090 118.619 118.700 0.014 0.000 2.104 201 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 201 N C 1.803 177.329 175.510 0.028 0.000 1.024 201 N CA 1.410 54.471 53.050 0.019 0.000 0.853 201 N CB -0.072 38.422 38.487 0.012 0.000 1.008 201 N HN 0.065 nan 8.380 nan 0.000 0.424 202 T N 1.568 116.134 114.554 0.019 0.000 2.788 202 T HA -0.056 4.293 4.350 -0.000 0.000 0.268 202 T C 1.949 176.694 174.700 0.075 0.000 1.044 202 T CA 0.596 62.709 62.100 0.022 0.000 1.139 202 T CB -0.085 68.765 68.868 -0.029 0.000 0.867 202 T HN 0.161 nan 8.240 nan 0.000 0.454 203 L N 0.745 122.011 121.223 0.072 0.000 1.988 203 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 203 L C 2.906 179.848 176.870 0.119 0.000 1.071 203 L CA 1.602 56.516 54.840 0.123 0.000 0.744 203 L CB -0.678 41.428 42.059 0.079 0.000 0.893 203 L HN 0.328 nan 8.230 nan 0.000 0.433 204 Q N -0.097 119.746 119.800 0.071 0.000 2.250 204 Q HA -0.320 4.020 4.340 -0.000 0.000 0.215 204 Q C 2.000 178.034 176.000 0.056 0.000 1.002 204 Q CA 2.792 58.626 55.803 0.051 0.000 0.910 204 Q CB -0.032 28.727 28.738 0.036 0.000 0.939 204 Q HN 0.633 nan 8.270 nan 0.000 0.416 205 S N -1.685 114.064 115.700 0.082 0.000 2.497 205 S HA 0.006 4.476 4.470 -0.000 0.000 0.218 205 S C 1.462 176.131 174.600 0.115 0.000 1.023 205 S CA -0.070 58.178 58.200 0.079 0.000 0.913 205 S CB -0.296 62.950 63.200 0.076 0.000 0.800 205 S HN 0.432 nan 8.310 nan 0.000 0.505 206 F N 3.178 123.127 119.950 -0.000 0.000 2.259 206 F HA 0.272 4.799 4.527 -0.000 0.000 0.298 206 F C 2.480 178.280 175.800 -0.000 0.000 1.088 206 F CA 0.727 58.727 58.000 -0.000 0.000 1.358 206 F CB -0.332 38.667 39.000 -0.000 0.000 1.040 206 F HN 0.122 nan 8.300 nan 0.000 0.505 207 R N -0.033 120.454 120.500 -0.022 0.000 2.105 207 R HA -0.255 4.085 4.340 -0.000 0.000 0.239 207 R C 2.267 178.472 176.300 -0.158 0.000 1.135 207 R CA 1.816 57.854 56.100 -0.103 0.000 0.967 207 R CB -0.351 29.938 30.300 -0.018 0.000 0.861 207 R HN 0.297 nan 8.270 nan 0.000 0.442 208 Q N 1.030 120.764 119.800 -0.110 0.000 2.050 208 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 208 Q C 1.235 177.141 176.000 -0.157 0.000 0.980 208 Q CA 2.305 58.048 55.803 -0.099 0.000 0.840 208 Q CB -0.326 28.383 28.738 -0.050 0.000 0.898 208 Q HN 0.314 nan 8.270 nan 0.000 0.424 209 D N -0.902 119.363 120.400 -0.224 0.000 2.149 209 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 209 D C 1.839 177.928 176.300 -0.351 0.000 0.990 209 D CA 1.395 55.234 54.000 -0.268 0.000 0.839 209 D CB -0.146 40.468 40.800 -0.310 0.000 0.948 209 D HN 0.175 nan 8.370 nan 0.000 0.460 210 V N 1.199 120.806 119.914 -0.513 0.000 2.261 210 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 210 V C 1.844 177.819 176.094 -0.199 0.000 1.047 210 V CA 1.815 63.881 62.300 -0.388 0.000 1.015 210 V CB -0.477 31.120 31.823 -0.376 0.000 0.642 210 V HN 0.104 nan 8.190 nan 0.000 0.446 211 D N 0.415 120.719 120.400 -0.160 0.000 2.123 211 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 211 D C 2.070 178.321 176.300 -0.082 0.000 0.992 211 D CA 1.322 55.264 54.000 -0.098 0.000 0.833 211 D CB -0.476 40.278 40.800 -0.077 0.000 0.954 211 D HN 0.393 nan 8.370 nan 0.000 0.455 212 N N 0.789 119.436 118.700 -0.089 0.000 2.120 212 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 212 N C 1.792 177.266 175.510 -0.060 0.000 1.024 212 N CA 1.255 54.266 53.050 -0.064 0.000 0.852 212 N CB -0.417 38.035 38.487 -0.059 0.000 1.003 212 N HN 0.135 nan 8.380 nan 0.000 0.424 213 A N 0.336 123.108 122.820 -0.079 0.000 1.933 213 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 213 A C 2.491 180.046 177.584 -0.048 0.000 1.175 213 A CA 1.968 53.969 52.037 -0.060 0.000 0.628 213 A CB -0.850 18.106 19.000 -0.074 0.000 0.814 213 A HN 0.334 nan 8.150 nan 0.000 0.444 214 S N -0.483 115.182 115.700 -0.057 0.000 2.355 214 S HA -0.089 4.381 4.470 -0.000 0.000 0.222 214 S C 1.959 176.540 174.600 -0.032 0.000 1.031 214 S CA 1.411 59.586 58.200 -0.042 0.000 0.993 214 S CB -0.485 62.687 63.200 -0.046 0.000 0.859 214 S HN 0.486 nan 8.310 nan 0.000 0.453 215 L N 1.220 122.422 121.223 -0.035 0.000 2.046 215 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 215 L C 2.999 179.856 176.870 -0.022 0.000 1.077 215 L CA 1.215 56.038 54.840 -0.027 0.000 0.747 215 L CB -0.791 41.251 42.059 -0.028 0.000 0.896 215 L HN 0.422 nan 8.230 nan 0.000 0.432 216 A N 0.195 123.001 122.820 -0.024 0.000 1.917 216 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 216 A C 2.439 180.014 177.584 -0.015 0.000 1.182 216 A CA 2.117 54.143 52.037 -0.018 0.000 0.633 216 A CB -0.652 18.337 19.000 -0.018 0.000 0.819 216 A HN 0.408 nan 8.150 nan 0.000 0.448 217 R N -0.906 119.584 120.500 -0.016 0.000 2.070 217 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 217 R C 1.942 178.236 176.300 -0.011 0.000 1.138 217 R CA 1.713 57.806 56.100 -0.012 0.000 0.936 217 R CB -0.494 29.798 30.300 -0.013 0.000 0.839 217 R HN 0.348 nan 8.270 nan 0.000 0.429 218 L N 2.195 123.411 121.223 -0.013 0.000 1.990 218 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 218 L C 2.342 179.206 176.870 -0.011 0.000 1.072 218 L CA 2.117 56.950 54.840 -0.011 0.000 0.755 218 L CB -1.134 40.917 42.059 -0.013 0.000 0.889 218 L HN 0.393 nan 8.230 nan 0.000 0.432 219 D N -0.430 119.962 120.400 -0.012 0.000 2.191 219 D HA -0.239 4.401 4.640 -0.000 0.000 0.195 219 D C 2.217 178.511 176.300 -0.009 0.000 1.003 219 D CA 1.489 55.482 54.000 -0.011 0.000 0.867 219 D CB 0.092 40.885 40.800 -0.012 0.000 0.926 219 D HN 0.337 nan 8.370 nan 0.000 0.450 220 L N 0.114 121.333 121.223 -0.008 0.000 2.209 220 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 220 L C 2.302 179.169 176.870 -0.005 0.000 1.094 220 L CA 0.472 55.308 54.840 -0.006 0.000 0.790 220 L CB -0.176 41.880 42.059 -0.005 0.000 0.932 220 L HN -0.059 nan 8.230 nan 0.000 0.447 221 E N -0.246 119.951 120.200 -0.006 0.000 2.409 221 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 221 E C 1.912 178.509 176.600 -0.005 0.000 1.024 221 E CA 0.410 56.807 56.400 -0.005 0.000 0.861 221 E CB 0.140 29.837 29.700 -0.005 0.000 0.788 221 E HN 0.189 nan 8.360 nan 0.000 0.521 222 R N 1.356 121.852 120.500 -0.006 0.000 2.105 222 R HA 0.036 4.376 4.340 -0.000 0.000 0.214 222 R C 1.878 178.174 176.300 -0.007 0.000 1.091 222 R CA 1.114 57.210 56.100 -0.007 0.000 1.007 222 R CB -0.049 30.246 30.300 -0.009 0.000 0.912 222 R HN -0.120 nan 8.270 nan 0.000 0.450 223 K N -0.285 120.111 120.400 -0.007 0.000 2.063 223 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 223 K C 1.713 178.310 176.600 -0.004 0.000 1.048 223 K CA 1.765 58.049 56.287 -0.006 0.000 0.928 223 K CB -0.111 32.386 32.500 -0.005 0.000 0.713 223 K HN 0.048 nan 8.250 nan 0.000 0.442 224 V N 1.325 121.237 119.914 -0.003 0.000 2.307 224 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 224 V C 2.019 178.113 176.094 -0.001 0.000 1.045 224 V CA 1.853 64.152 62.300 -0.001 0.000 1.024 224 V CB -0.407 31.416 31.823 -0.001 0.000 0.651 224 V HN 0.391 nan 8.190 nan 0.000 0.449 225 E N 0.532 120.731 120.200 -0.002 0.000 2.023 225 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 225 E C 2.427 179.026 176.600 -0.001 0.000 1.003 225 E CA 1.901 58.300 56.400 -0.001 0.000 0.809 225 E CB -0.369 29.329 29.700 -0.003 0.000 0.755 225 E HN 0.657 nan 8.360 nan 0.000 0.449 226 S N 0.877 116.574 115.700 -0.005 0.000 2.380 226 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 226 S C 2.042 176.640 174.600 -0.003 0.000 1.043 226 S CA 1.061 59.256 58.200 -0.008 0.000 1.038 226 S CB -0.258 62.934 63.200 -0.013 0.000 0.872 226 S HN 0.096 nan 8.310 nan 0.000 0.456 227 L N 1.680 122.903 121.223 -0.001 0.000 2.083 227 L HA 0.010 4.350 4.340 -0.000 0.000 0.209 227 L C 2.876 179.752 176.870 0.009 0.000 1.083 227 L CA 1.821 56.663 54.840 0.004 0.000 0.752 227 L CB -1.256 40.805 42.059 0.004 0.000 0.899 227 L HN 0.484 nan 8.230 nan 0.000 0.433 228 Q N -0.933 118.871 119.800 0.007 0.000 2.224 228 Q HA -0.190 4.150 4.340 -0.000 0.000 0.203 228 Q C 1.912 177.922 176.000 0.017 0.000 0.970 228 Q CA 1.391 57.199 55.803 0.009 0.000 0.865 228 Q CB -0.007 28.735 28.738 0.006 0.000 0.922 228 Q HN 0.626 nan 8.270 nan 0.000 0.445 229 E N 0.712 120.923 120.200 0.018 0.000 2.158 229 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 229 E C 1.623 178.259 176.600 0.060 0.000 0.982 229 E CA 0.551 56.970 56.400 0.032 0.000 0.823 229 E CB 0.022 29.732 29.700 0.015 0.000 0.766 229 E HN 0.331 nan 8.360 nan 0.000 0.468 230 E N 0.949 121.174 120.200 0.041 0.000 2.268 230 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 230 E C 1.877 178.531 176.600 0.091 0.000 0.995 230 E CA 0.596 57.032 56.400 0.062 0.000 0.836 230 E CB 0.137 29.851 29.700 0.024 0.000 0.763 230 E HN 0.261 nan 8.360 nan 0.000 0.491 231 I N 0.176 120.773 120.570 0.046 0.000 2.400 231 I HA -0.095 4.075 4.170 -0.000 0.000 0.248 231 I C 2.512 178.626 176.117 -0.005 0.000 1.109 231 I CA 0.635 61.940 61.300 0.008 0.000 1.425 231 I CB -0.343 37.656 38.000 -0.001 0.000 1.094 231 I HN 0.123 nan 8.210 nan 0.000 0.425 232 A N 1.193 124.028 122.820 0.024 0.000 1.917 232 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 232 A C 2.215 179.803 177.584 0.007 0.000 1.182 232 A CA 1.748 53.793 52.037 0.014 0.000 0.633 232 A CB -0.967 18.056 19.000 0.038 0.000 0.819 232 A HN 0.430 nan 8.150 nan 0.000 0.448 233 F N 0.223 120.136 119.950 -0.063 0.000 2.039 233 F HA -0.090 4.437 4.527 -0.000 0.000 0.294 233 F C 2.015 177.745 175.800 -0.117 0.000 1.130 233 F CA 1.686 59.647 58.000 -0.065 0.000 1.189 233 F CB -0.534 38.437 39.000 -0.047 0.000 0.983 233 F HN 0.128 nan 8.300 nan 0.000 0.471 234 L N 0.265 121.453 121.223 -0.058 0.000 2.123 234 L HA -0.364 3.976 4.340 -0.000 0.000 0.217 234 L C 2.310 178.758 176.870 -0.703 0.000 1.081 234 L CA 1.997 56.625 54.840 -0.353 0.000 0.772 234 L CB -0.643 41.249 42.059 -0.278 0.000 0.890 234 L HN 0.271 nan 8.230 nan 0.000 0.437 235 K N -0.632 119.517 120.400 -0.418 0.000 2.228 235 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 235 K C 2.037 178.499 176.600 -0.231 0.000 1.051 235 K CA 0.704 56.810 56.287 -0.301 0.000 0.960 235 K CB 0.081 32.485 32.500 -0.159 0.000 0.743 235 K HN 0.326 nan 8.250 nan 0.000 0.458 236 K N 0.621 120.841 120.400 -0.300 0.000 2.103 236 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 236 K C 2.001 178.434 176.600 -0.279 0.000 1.052 236 K CA 0.680 56.810 56.287 -0.261 0.000 0.945 236 K CB -0.093 32.226 32.500 -0.302 0.000 0.722 236 K HN -0.017 nan 8.250 nan 0.000 0.443 237 L N 1.175 122.130 121.223 -0.446 0.000 2.083 237 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 237 L C 2.009 178.886 176.870 0.011 0.000 1.083 237 L CA 1.829 56.496 54.840 -0.288 0.000 0.752 237 L CB -0.404 41.437 42.059 -0.364 0.000 0.899 237 L HN 0.257 nan 8.230 nan 0.000 0.433 238 H N -1.240 117.747 119.070 -0.138 0.000 2.395 238 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 238 H C 1.893 177.181 175.328 -0.067 0.000 1.070 238 H CA 1.021 57.022 56.048 -0.078 0.000 1.356 238 H CB 0.277 30.005 29.762 -0.057 0.000 1.401 238 H HN 0.479 nan 8.280 nan 0.000 0.524 239 E N 0.643 120.873 120.200 0.050 0.000 2.110 239 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 239 E C 1.994 178.590 176.600 -0.006 0.000 0.988 239 E CA 0.636 57.040 56.400 0.007 0.000 0.804 239 E CB 0.179 29.866 29.700 -0.021 0.000 0.745 239 E HN 0.419 nan 8.360 nan 0.000 0.458 240 E N 1.024 121.212 120.200 -0.019 0.000 2.046 240 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 240 E C 1.854 178.447 176.600 -0.010 0.000 0.982 240 E CA 0.779 57.166 56.400 -0.021 0.000 0.800 240 E CB -0.067 29.611 29.700 -0.036 0.000 0.756 240 E HN 0.328 nan 8.360 nan 0.000 0.449 241 E N 0.239 120.437 120.200 -0.004 0.000 2.333 241 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 241 E C 1.794 178.382 176.600 -0.020 0.000 1.007 241 E CA 0.359 56.752 56.400 -0.011 0.000 0.845 241 E CB 0.127 29.816 29.700 -0.018 0.000 0.766 241 E HN 0.194 nan 8.360 nan 0.000 0.507 242 I N 0.946 121.507 120.570 -0.015 0.000 2.429 242 I HA -0.182 3.988 4.170 -0.000 0.000 0.247 242 I C 2.661 178.771 176.117 -0.013 0.000 1.099 242 I CA 1.140 62.429 61.300 -0.017 0.000 1.422 242 I CB -0.952 37.041 38.000 -0.012 0.000 1.112 242 I HN 0.137 nan 8.210 nan 0.000 0.430 243 Q N 0.916 120.710 119.800 -0.010 0.000 2.297 243 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 243 Q C 1.655 177.650 176.000 -0.008 0.000 0.962 243 Q CA 1.420 57.217 55.803 -0.009 0.000 0.879 243 Q CB -0.324 28.409 28.738 -0.009 0.000 0.947 243 Q HN 0.309 nan 8.270 nan 0.000 0.462 244 E N 0.633 120.828 120.200 -0.009 0.000 2.409 244 E HA -0.045 4.305 4.350 -0.000 0.000 0.198 244 E C 1.336 177.931 176.600 -0.008 0.000 1.024 244 E CA 0.737 57.133 56.400 -0.007 0.000 0.861 244 E CB 0.032 29.728 29.700 -0.006 0.000 0.788 244 E HN 0.563 nan 8.360 nan 0.000 0.521 245 L N -0.607 120.610 121.223 -0.010 0.000 2.388 245 L HA 0.078 4.418 4.340 -0.000 0.000 0.209 245 L C 2.075 178.939 176.870 -0.009 0.000 1.061 245 L CA 0.323 55.157 54.840 -0.011 0.000 0.834 245 L CB -0.095 41.955 42.059 -0.015 0.000 1.029 245 L HN 0.083 nan 8.230 nan 0.000 0.473 246 Q N 0.244 120.039 119.800 -0.009 0.000 2.369 246 Q HA -0.058 4.282 4.340 -0.000 0.000 0.206 246 Q C 2.160 178.156 176.000 -0.006 0.000 0.963 246 Q CA 1.177 56.976 55.803 -0.007 0.000 0.894 246 Q CB -0.051 28.683 28.738 -0.007 0.000 0.965 246 Q HN 0.495 nan 8.270 nan 0.000 0.475 247 A N 1.088 123.905 122.820 -0.006 0.000 1.903 247 A HA -0.067 4.253 4.320 -0.000 0.000 0.213 247 A C 1.592 179.174 177.584 -0.004 0.000 1.185 247 A CA 0.528 52.562 52.037 -0.004 0.000 0.628 247 A CB 0.073 19.070 19.000 -0.004 0.000 0.830 247 A HN 0.203 nan 8.150 nan 0.000 0.446 248 Q N 0.076 119.873 119.800 -0.005 0.000 2.294 248 Q HA 0.240 4.580 4.340 -0.000 0.000 0.256 248 Q C -0.180 175.817 176.000 -0.005 0.000 0.907 248 Q CA -0.263 55.538 55.803 -0.004 0.000 0.954 248 Q CB 0.038 28.774 28.738 -0.004 0.000 1.102 248 Q HN 0.571 nan 8.270 nan 0.000 0.429 249 I N 0.000 120.567 120.570 -0.005 0.000 2.984 249 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 249 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 249 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 249 I HN 0.000 nan 8.210 nan 0.000 0.494