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_D DATA FIRST_RESID 140 DATA SEQUENCE HSHXSRLGDL YEEEXRELRR QVDQLTNDKA RVEVERDNLA EDIXRLREKL DATA SEQUENCE QEEXLQREEA ENTLQSFRQD VDNASLARLD LERKVESLQE EIAFLKKLHE DATA SEQUENCE EEIQELQAQ 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 140 H HA 0.000 nan 4.556 nan 0.000 0.296 140 H C 0.000 175.325 175.328 -0.004 0.000 0.993 140 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 140 H CB 0.000 29.727 29.762 -0.059 0.000 1.292 141 S N -0.753 114.588 115.700 -0.599 0.000 2.503 141 S HA 0.063 4.533 4.470 -0.000 0.000 0.217 141 S C 0.307 174.980 174.600 0.121 0.000 0.999 141 S CA 0.235 58.296 58.200 -0.232 0.000 0.914 141 S CB -0.173 62.829 63.200 -0.330 0.000 0.782 141 S HN 0.396 nan 8.310 nan 0.000 0.520 145 R N 1.511 122.053 120.500 0.070 0.000 2.170 145 R HA -0.009 4.331 4.340 -0.000 0.000 0.242 145 R C 2.076 178.390 176.300 0.024 0.000 1.145 145 R CA 1.449 57.577 56.100 0.047 0.000 0.984 145 R CB -0.807 29.532 30.300 0.065 0.000 0.869 145 R HN 0.517 nan 8.270 nan 0.000 0.455 146 L N -0.181 121.076 121.223 0.056 0.000 2.095 146 L HA -0.032 4.308 4.340 -0.000 0.000 0.204 146 L C 2.176 179.111 176.870 0.109 0.000 1.080 146 L CA 1.582 56.461 54.840 0.066 0.000 0.759 146 L CB -0.790 41.340 42.059 0.119 0.000 0.914 146 L HN 0.231 nan 8.230 nan 0.000 0.439 147 G N -0.543 108.328 108.800 0.119 0.000 2.432 147 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 147 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 147 G C 0.986 175.942 174.900 0.094 0.000 1.135 147 G CA 0.816 45.999 45.100 0.138 0.000 0.767 147 G HN 0.392 nan 8.290 nan 0.000 0.550 148 D N -0.017 120.406 120.400 0.038 0.000 2.264 148 D HA -0.046 4.594 4.640 -0.000 0.000 0.208 148 D C 2.209 178.484 176.300 -0.042 0.000 0.966 148 D CA 0.201 54.205 54.000 0.005 0.000 0.864 148 D CB -0.098 40.699 40.800 -0.004 0.000 0.933 148 D HN 0.225 nan 8.370 nan 0.000 0.499 149 L N -0.744 120.415 121.223 -0.107 0.000 2.217 149 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 149 L C 0.949 177.562 176.870 -0.429 0.000 1.107 149 L CA 1.439 56.091 54.840 -0.312 0.000 0.783 149 L CB -0.081 41.689 42.059 -0.483 0.000 0.919 149 L HN 0.064 nan 8.230 nan 0.000 0.442 150 Y N -2.863 117.438 120.300 0.002 0.000 2.527 150 Y HA 0.177 4.727 4.550 -0.000 0.000 0.247 150 Y C 2.044 177.945 175.900 0.002 0.000 1.138 150 Y CA -0.285 57.816 58.100 0.002 0.000 1.228 150 Y CB -0.073 38.389 38.460 0.003 0.000 1.252 150 Y HN 0.127 nan 8.280 nan 0.000 0.531 151 E N 1.268 121.542 120.200 0.123 0.000 2.209 151 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 151 E C 1.719 178.351 176.600 0.054 0.000 0.993 151 E CA 1.633 58.079 56.400 0.078 0.000 0.819 151 E CB 0.299 30.028 29.700 0.049 0.000 0.745 151 E HN 0.630 nan 8.360 nan 0.000 0.477 152 E N 0.086 120.311 120.200 0.042 0.000 2.290 152 E HA -0.021 4.329 4.350 -0.000 0.000 0.199 152 E C 0.396 177.017 176.600 0.035 0.000 0.912 152 E CA -0.056 56.361 56.400 0.029 0.000 0.924 152 E CB 0.238 29.946 29.700 0.012 0.000 0.901 152 E HN 0.274 nan 8.360 nan 0.000 0.487 156 E N 1.483 121.696 120.200 0.022 0.000 2.085 156 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 156 E C 1.547 178.156 176.600 0.016 0.000 0.994 156 E CA 1.644 58.054 56.400 0.017 0.000 0.801 156 E CB 0.019 29.729 29.700 0.017 0.000 0.743 156 E HN 0.467 nan 8.360 nan 0.000 0.453 157 L N 0.455 121.691 121.223 0.020 0.000 1.994 157 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 157 L C 2.968 179.845 176.870 0.012 0.000 1.071 157 L CA 1.742 56.592 54.840 0.017 0.000 0.745 157 L CB -0.671 41.400 42.059 0.021 0.000 0.892 157 L HN 0.248 nan 8.230 nan 0.000 0.431 158 R N -0.105 120.403 120.500 0.012 0.000 2.152 158 R HA -0.197 4.143 4.340 -0.000 0.000 0.232 158 R C 2.427 178.732 176.300 0.007 0.000 1.117 158 R CA 1.255 57.360 56.100 0.008 0.000 0.981 158 R CB -0.063 30.242 30.300 0.008 0.000 0.870 158 R HN 0.243 nan 8.270 nan 0.000 0.451 159 R N 0.180 120.685 120.500 0.009 0.000 2.062 159 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 159 R C 2.091 178.394 176.300 0.006 0.000 1.128 159 R CA 1.470 57.574 56.100 0.007 0.000 0.960 159 R CB -0.056 30.248 30.300 0.008 0.000 0.855 159 R HN 0.314 nan 8.270 nan 0.000 0.432 160 Q N -0.029 119.775 119.800 0.007 0.000 2.152 160 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 160 Q C 2.147 178.150 176.000 0.005 0.000 0.985 160 Q CA 1.919 57.726 55.803 0.006 0.000 0.863 160 Q CB -0.044 28.698 28.738 0.007 0.000 0.904 160 Q HN 0.223 nan 8.270 nan 0.000 0.422 161 V N 1.611 121.528 119.914 0.005 0.000 2.214 161 V HA -0.312 3.808 4.120 -0.000 0.000 0.245 161 V C 1.776 177.871 176.094 0.003 0.000 1.047 161 V CA 2.232 64.534 62.300 0.003 0.000 0.998 161 V CB -0.640 31.185 31.823 0.003 0.000 0.633 161 V HN 0.369 nan 8.190 nan 0.000 0.446 162 D N -0.663 119.738 120.400 0.003 0.000 2.106 162 D HA -0.249 4.391 4.640 -0.000 0.000 0.191 162 D C 2.139 178.441 176.300 0.002 0.000 0.997 162 D CA 1.989 55.991 54.000 0.002 0.000 0.834 162 D CB -0.378 40.423 40.800 0.003 0.000 0.956 162 D HN 0.500 nan 8.370 nan 0.000 0.448 163 Q N 0.678 120.479 119.800 0.003 0.000 2.014 163 Q HA -0.143 4.197 4.340 -0.000 0.000 0.207 163 Q C 2.338 178.339 176.000 0.002 0.000 0.993 163 Q CA 1.285 57.090 55.803 0.003 0.000 0.850 163 Q CB -0.577 28.163 28.738 0.003 0.000 0.916 163 Q HN 0.277 nan 8.270 nan 0.000 0.417 164 L N -0.187 121.037 121.223 0.002 0.000 2.042 164 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 164 L C 2.361 179.232 176.870 0.002 0.000 1.076 164 L CA 2.059 56.901 54.840 0.002 0.000 0.749 164 L CB -1.210 40.850 42.059 0.002 0.000 0.893 164 L HN 0.403 nan 8.230 nan 0.000 0.432 165 T N -0.249 114.306 114.554 0.002 0.000 2.665 165 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 165 T C 1.597 176.298 174.700 0.001 0.000 1.035 165 T CA 2.028 64.128 62.100 0.001 0.000 1.151 165 T CB -0.456 68.412 68.868 0.001 0.000 0.862 165 T HN 0.484 nan 8.240 nan 0.000 0.438 166 N N 0.615 119.316 118.700 0.001 0.000 2.188 166 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 166 N C 1.503 177.014 175.510 0.001 0.000 1.018 166 N CA 1.121 54.171 53.050 0.001 0.000 0.858 166 N CB -0.122 38.366 38.487 0.001 0.000 0.989 166 N HN 0.363 nan 8.380 nan 0.000 0.426 167 D N 1.008 121.408 120.400 0.001 0.000 2.084 167 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 167 D C 1.837 178.138 176.300 0.001 0.000 0.990 167 D CA 1.048 55.049 54.000 0.001 0.000 0.826 167 D CB -0.005 40.796 40.800 0.001 0.000 0.971 167 D HN 0.150 nan 8.370 nan 0.000 0.453 168 K N 0.595 120.995 120.400 0.001 0.000 2.044 168 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 168 K C 1.989 178.590 176.600 0.000 0.000 1.049 168 K CA 1.458 57.746 56.287 0.001 0.000 0.927 168 K CB -0.179 32.322 32.500 0.001 0.000 0.713 168 K HN 0.092 nan 8.250 nan 0.000 0.443 169 A N 1.737 124.557 122.820 0.000 0.000 1.852 169 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 169 A C 2.197 179.781 177.584 0.000 0.000 1.215 169 A CA 2.157 54.194 52.037 0.000 0.000 0.641 169 A CB -0.991 18.009 19.000 0.000 0.000 0.838 169 A HN 0.517 nan 8.150 nan 0.000 0.450 170 R N -0.598 119.902 120.500 0.000 0.000 2.119 170 R HA -0.164 4.176 4.340 -0.000 0.000 0.246 170 R C 1.899 178.199 176.300 0.000 0.000 1.146 170 R CA 2.138 58.238 56.100 0.000 0.000 0.962 170 R CB -0.573 29.728 30.300 0.000 0.000 0.863 170 R HN 0.334 nan 8.270 nan 0.000 0.442 171 V N 1.108 121.022 119.914 0.000 0.000 2.407 171 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 171 V C 2.022 178.116 176.094 0.000 0.000 1.055 171 V CA 2.118 64.418 62.300 0.000 0.000 1.049 171 V CB -0.495 31.328 31.823 0.000 0.000 0.662 171 V HN 0.444 nan 8.190 nan 0.000 0.455 172 E N 0.072 120.272 120.200 0.000 0.000 2.072 172 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 172 E C 2.292 178.891 176.600 -0.000 0.000 0.985 172 E CA 1.330 57.730 56.400 -0.000 0.000 0.801 172 E CB -0.243 29.457 29.700 -0.000 0.000 0.750 172 E HN 0.458 nan 8.360 nan 0.000 0.452 173 V N 1.765 121.679 119.914 -0.000 0.000 2.287 173 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 173 V C 2.116 178.210 176.094 -0.000 0.000 1.053 173 V CA 1.991 64.291 62.300 -0.000 0.000 1.027 173 V CB -0.528 31.295 31.823 -0.000 0.000 0.646 173 V HN 0.243 nan 8.190 nan 0.000 0.447 174 E N -0.116 120.084 120.200 -0.000 0.000 2.085 174 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 174 E C 2.399 178.999 176.600 -0.000 0.000 0.994 174 E CA 1.726 58.126 56.400 -0.000 0.000 0.801 174 E CB -0.228 29.472 29.700 -0.000 0.000 0.743 174 E HN 0.622 nan 8.360 nan 0.000 0.453 175 R N 1.047 121.547 120.500 -0.000 0.000 2.075 175 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 175 R C 1.571 177.871 176.300 -0.001 0.000 1.126 175 R CA 1.915 58.015 56.100 -0.000 0.000 0.963 175 R CB -0.122 30.177 30.300 -0.000 0.000 0.858 175 R HN 0.013 nan 8.270 nan 0.000 0.435 176 D N 0.450 120.850 120.400 -0.000 0.000 2.149 176 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 176 D C 1.368 177.668 176.300 -0.001 0.000 0.990 176 D CA 1.346 55.346 54.000 -0.001 0.000 0.839 176 D CB -0.423 40.377 40.800 -0.001 0.000 0.948 176 D HN 0.482 nan 8.370 nan 0.000 0.460 177 N N 0.266 118.966 118.700 -0.001 0.000 2.006 177 N HA -0.127 4.613 4.740 -0.000 0.000 0.196 177 N C 2.081 177.591 175.510 -0.001 0.000 1.057 177 N CA 0.656 53.706 53.050 -0.001 0.000 0.853 177 N CB -0.183 38.304 38.487 -0.001 0.000 1.051 177 N HN 0.034 nan 8.380 nan 0.000 0.423 178 L N 1.310 122.533 121.223 -0.001 0.000 1.976 178 L HA -0.308 4.032 4.340 -0.000 0.000 0.223 178 L C 2.622 179.491 176.870 -0.001 0.000 1.081 178 L CA 1.730 56.570 54.840 -0.001 0.000 0.784 178 L CB -0.753 41.305 42.059 -0.001 0.000 0.896 178 L HN 0.234 nan 8.230 nan 0.000 0.438 179 A N -0.758 122.062 122.820 -0.001 0.000 1.940 179 A HA -0.354 3.966 4.320 -0.000 0.000 0.221 179 A C 2.289 179.872 177.584 -0.001 0.000 1.190 179 A CA 2.469 54.505 52.037 -0.001 0.000 0.647 179 A CB -0.745 18.255 19.000 -0.001 0.000 0.821 179 A HN 0.601 nan 8.150 nan 0.000 0.457 180 E N -0.602 119.597 120.200 -0.001 0.000 2.016 180 E HA -0.210 4.140 4.350 -0.000 0.000 0.190 180 E C 1.436 178.035 176.600 -0.001 0.000 0.985 180 E CA 1.158 57.558 56.400 -0.001 0.000 0.802 180 E CB -0.186 29.513 29.700 -0.001 0.000 0.762 180 E HN 0.512 nan 8.360 nan 0.000 0.448 181 D N 0.683 121.082 120.400 -0.001 0.000 2.228 181 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 181 D C 0.952 177.251 176.300 -0.001 0.000 0.988 181 D CA 0.695 54.694 54.000 -0.001 0.000 0.864 181 D CB -0.076 40.724 40.800 -0.001 0.000 0.928 181 D HN 0.226 nan 8.370 nan 0.000 0.469 185 L N 1.869 123.090 121.223 -0.002 0.000 2.081 185 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 185 L C 2.289 179.158 176.870 -0.003 0.000 1.080 185 L CA 1.893 56.731 54.840 -0.002 0.000 0.754 185 L CB -0.696 41.362 42.059 -0.002 0.000 0.893 185 L HN 0.358 nan 8.230 nan 0.000 0.433 186 R N -0.089 120.410 120.500 -0.003 0.000 2.075 186 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 186 R C 2.172 178.470 176.300 -0.003 0.000 1.126 186 R CA 1.190 57.288 56.100 -0.003 0.000 0.963 186 R CB -0.148 30.150 30.300 -0.003 0.000 0.858 186 R HN 0.499 nan 8.270 nan 0.000 0.435 187 E N 0.844 121.042 120.200 -0.003 0.000 2.033 187 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 187 E C 1.952 178.549 176.600 -0.004 0.000 1.011 187 E CA 1.315 57.713 56.400 -0.004 0.000 0.815 187 E CB -0.147 29.551 29.700 -0.003 0.000 0.755 187 E HN 0.190 nan 8.360 nan 0.000 0.451 188 K N 0.697 121.095 120.400 -0.004 0.000 2.173 188 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 188 K C 2.172 178.770 176.600 -0.005 0.000 1.046 188 K CA 1.028 57.312 56.287 -0.004 0.000 0.929 188 K CB -0.119 32.379 32.500 -0.004 0.000 0.720 188 K HN 0.037 nan 8.250 nan 0.000 0.453 189 L N 0.881 122.102 121.223 -0.004 0.000 2.109 189 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 189 L C 2.074 178.941 176.870 -0.006 0.000 1.086 189 L CA 1.532 56.369 54.840 -0.005 0.000 0.760 189 L CB -0.225 41.831 42.059 -0.004 0.000 0.910 189 L HN 0.192 nan 8.230 nan 0.000 0.437 190 Q N -0.225 119.571 119.800 -0.006 0.000 2.123 190 Q HA -0.172 4.168 4.340 -0.000 0.000 0.199 190 Q C 2.125 178.121 176.000 -0.007 0.000 0.966 190 Q CA 1.465 57.264 55.803 -0.006 0.000 0.845 190 Q CB -0.165 28.570 28.738 -0.006 0.000 0.907 190 Q HN 0.656 nan 8.270 nan 0.000 0.439 191 E N 0.521 120.717 120.200 -0.007 0.000 2.153 191 E HA -0.102 4.247 4.350 -0.000 0.000 0.194 191 E C 0.481 177.076 176.600 -0.009 0.000 0.988 191 E CA 0.398 56.793 56.400 -0.008 0.000 0.811 191 E CB 0.266 29.962 29.700 -0.007 0.000 0.746 191 E HN 0.294 nan 8.360 nan 0.000 0.466 195 Q N 0.799 120.589 119.800 -0.017 0.000 1.956 195 Q HA -0.242 4.098 4.340 -0.000 0.000 0.208 195 Q C 1.834 177.819 176.000 -0.024 0.000 0.998 195 Q CA 2.498 58.288 55.803 -0.021 0.000 0.855 195 Q CB -0.285 28.442 28.738 -0.017 0.000 0.928 195 Q HN 0.339 nan 8.270 nan 0.000 0.418 196 R N 0.799 121.287 120.500 -0.021 0.000 2.198 196 R HA -0.291 4.049 4.340 -0.000 0.000 0.258 196 R C 1.987 178.272 176.300 -0.026 0.000 1.173 196 R CA 1.904 57.991 56.100 -0.021 0.000 0.991 196 R CB -0.112 30.178 30.300 -0.016 0.000 0.879 196 R HN 0.253 nan 8.270 nan 0.000 0.460 197 E N 0.608 120.794 120.200 -0.024 0.000 2.023 197 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 197 E C 1.634 178.212 176.600 -0.036 0.000 1.003 197 E CA 2.248 58.633 56.400 -0.026 0.000 0.809 197 E CB -0.042 29.645 29.700 -0.023 0.000 0.755 197 E HN 0.534 nan 8.360 nan 0.000 0.449 198 E N 0.170 120.345 120.200 -0.042 0.000 2.031 198 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 198 E C 2.183 178.737 176.600 -0.077 0.000 0.994 198 E CA 0.947 57.312 56.400 -0.059 0.000 0.800 198 E CB -0.370 29.296 29.700 -0.056 0.000 0.752 198 E HN 0.382 nan 8.360 nan 0.000 0.447 199 A N 1.443 124.224 122.820 -0.065 0.000 2.093 199 A HA -0.279 4.041 4.320 -0.000 0.000 0.222 199 A C 1.864 179.406 177.584 -0.070 0.000 1.162 199 A CA 1.706 53.701 52.037 -0.070 0.000 0.655 199 A CB -0.411 18.561 19.000 -0.045 0.000 0.805 199 A HN 0.246 nan 8.150 nan 0.000 0.461 200 E N -1.139 119.027 120.200 -0.056 0.000 2.251 200 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 200 E C 1.367 177.934 176.600 -0.054 0.000 0.964 200 E CA 0.364 56.736 56.400 -0.046 0.000 0.868 200 E CB -0.092 29.590 29.700 -0.030 0.000 0.828 200 E HN 0.531 nan 8.360 nan 0.000 0.481 201 N N 0.651 119.313 118.700 -0.063 0.000 2.173 201 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 201 N C 1.880 177.327 175.510 -0.104 0.000 1.025 201 N CA 1.080 54.093 53.050 -0.063 0.000 0.852 201 N CB -0.517 37.940 38.487 -0.051 0.000 0.998 201 N HN -0.019 nan 8.380 nan 0.000 0.427 202 T N 1.944 116.402 114.554 -0.160 0.000 2.684 202 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 202 T C 1.873 176.343 174.700 -0.384 0.000 1.036 202 T CA 0.787 62.704 62.100 -0.304 0.000 1.148 202 T CB -0.297 68.364 68.868 -0.345 0.000 0.863 202 T HN 0.055 nan 8.240 nan 0.000 0.436 203 L N 1.286 122.365 121.223 -0.240 0.000 2.131 203 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 203 L C 2.431 179.292 176.870 -0.015 0.000 1.092 203 L CA 1.797 56.560 54.840 -0.128 0.000 0.759 203 L CB -0.845 41.180 42.059 -0.057 0.000 0.903 203 L HN 0.267 nan 8.230 nan 0.000 0.435 204 Q N -0.741 119.043 119.800 -0.026 0.000 2.079 204 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 204 Q C 2.277 178.307 176.000 0.050 0.000 0.974 204 Q CA 2.077 57.888 55.803 0.014 0.000 0.840 204 Q CB -0.090 28.647 28.738 -0.001 0.000 0.898 204 Q HN 0.758 nan 8.270 nan 0.000 0.430 205 S N -0.144 115.579 115.700 0.038 0.000 2.356 205 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 205 S C 1.832 176.578 174.600 0.244 0.000 1.032 205 S CA 1.018 59.279 58.200 0.103 0.000 1.005 205 S CB -0.689 62.560 63.200 0.080 0.000 0.867 205 S HN 0.369 nan 8.310 nan 0.000 0.449 206 F N 2.650 122.600 119.950 -0.001 0.000 2.161 206 F HA 0.083 4.610 4.527 -0.000 0.000 0.300 206 F C 2.752 178.552 175.800 -0.001 0.000 1.089 206 F CA 0.585 58.585 58.000 -0.001 0.000 1.282 206 F CB -0.771 38.229 39.000 -0.001 0.000 1.010 206 F HN 0.184 nan 8.300 nan 0.000 0.485 207 R N 0.132 120.749 120.500 0.195 0.000 2.073 207 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 207 R C 2.178 178.520 176.300 0.070 0.000 1.134 207 R CA 0.919 57.079 56.100 0.100 0.000 0.952 207 R CB -1.000 29.342 30.300 0.070 0.000 0.850 207 R HN 0.308 nan 8.270 nan 0.000 0.433 208 Q N 1.078 120.924 119.800 0.077 0.000 1.998 208 Q HA -0.188 4.152 4.340 -0.000 0.000 0.209 208 Q C 1.737 177.760 176.000 0.039 0.000 1.002 208 Q CA 1.665 57.500 55.803 0.054 0.000 0.858 208 Q CB -0.555 28.219 28.738 0.060 0.000 0.932 208 Q HN 0.362 nan 8.270 nan 0.000 0.416 209 D N -0.200 120.228 120.400 0.047 0.000 2.127 209 D HA -0.163 4.476 4.640 -0.000 0.000 0.190 209 D C 2.087 178.373 176.300 -0.024 0.000 1.000 209 D CA 1.635 55.633 54.000 -0.003 0.000 0.839 209 D CB -0.391 40.374 40.800 -0.058 0.000 0.955 209 D HN 0.085 nan 8.370 nan 0.000 0.446 210 V N 1.992 121.889 119.914 -0.028 0.000 2.324 210 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 210 V C 2.043 178.130 176.094 -0.012 0.000 1.060 210 V CA 1.953 64.236 62.300 -0.029 0.000 1.042 210 V CB -0.479 31.333 31.823 -0.018 0.000 0.650 210 V HN 0.109 nan 8.190 nan 0.000 0.450 211 D N 0.043 120.444 120.400 0.001 0.000 2.117 211 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 211 D C 2.003 178.302 176.300 -0.002 0.000 0.987 211 D CA 1.583 55.584 54.000 0.003 0.000 0.829 211 D CB -0.471 40.334 40.800 0.010 0.000 0.961 211 D HN 0.614 nan 8.370 nan 0.000 0.460 212 N N 0.557 119.256 118.700 -0.002 0.000 2.244 212 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 212 N C 1.818 177.321 175.510 -0.011 0.000 1.016 212 N CA 0.719 53.766 53.050 -0.004 0.000 0.866 212 N CB 0.108 38.594 38.487 -0.002 0.000 0.980 212 N HN 0.079 nan 8.380 nan 0.000 0.430 213 A N 0.869 123.679 122.820 -0.017 0.000 1.872 213 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 213 A C 2.340 179.914 177.584 -0.017 0.000 1.187 213 A CA 1.181 53.205 52.037 -0.022 0.000 0.614 213 A CB -0.556 18.424 19.000 -0.034 0.000 0.826 213 A HN 0.140 nan 8.150 nan 0.000 0.442 214 S N -0.144 115.547 115.700 -0.015 0.000 2.402 214 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 214 S C 1.746 176.341 174.600 -0.009 0.000 1.030 214 S CA 1.509 59.702 58.200 -0.011 0.000 1.003 214 S CB -0.344 62.851 63.200 -0.008 0.000 0.813 214 S HN 0.341 nan 8.310 nan 0.000 0.477 215 L N 1.442 122.660 121.223 -0.008 0.000 2.023 215 L HA 0.126 4.466 4.340 -0.000 0.000 0.205 215 L C 2.659 179.524 176.870 -0.008 0.000 1.073 215 L CA 1.705 56.541 54.840 -0.007 0.000 0.745 215 L CB -1.536 40.520 42.059 -0.005 0.000 0.900 215 L HN 0.287 nan 8.230 nan 0.000 0.435 216 A N -0.697 122.117 122.820 -0.009 0.000 2.024 216 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 216 A C 2.425 180.003 177.584 -0.011 0.000 1.164 216 A CA 1.587 53.618 52.037 -0.010 0.000 0.643 216 A CB -0.496 18.497 19.000 -0.012 0.000 0.806 216 A HN 0.396 nan 8.150 nan 0.000 0.451 217 R N -0.706 119.787 120.500 -0.012 0.000 2.090 217 R HA 0.060 4.400 4.340 -0.000 0.000 0.228 217 R C 2.012 178.306 176.300 -0.010 0.000 1.110 217 R CA 1.164 57.257 56.100 -0.012 0.000 0.973 217 R CB -0.432 29.860 30.300 -0.013 0.000 0.869 217 R HN 0.485 nan 8.270 nan 0.000 0.440 218 L N 0.688 121.906 121.223 -0.009 0.000 1.994 218 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 218 L C 1.727 178.592 176.870 -0.009 0.000 1.071 218 L CA 1.509 56.344 54.840 -0.008 0.000 0.745 218 L CB -0.558 41.496 42.059 -0.007 0.000 0.892 218 L HN 0.138 nan 8.230 nan 0.000 0.431 219 D N 0.158 120.553 120.400 -0.009 0.000 2.127 219 D HA -0.232 4.408 4.640 -0.000 0.000 0.190 219 D C 2.322 178.616 176.300 -0.010 0.000 1.000 219 D CA 1.401 55.396 54.000 -0.009 0.000 0.839 219 D CB -0.271 40.523 40.800 -0.009 0.000 0.955 219 D HN 0.182 nan 8.370 nan 0.000 0.446 220 L N 0.536 121.754 121.223 -0.010 0.000 2.017 220 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 220 L C 2.289 179.154 176.870 -0.009 0.000 1.073 220 L CA 1.266 56.100 54.840 -0.009 0.000 0.745 220 L CB -0.604 41.449 42.059 -0.010 0.000 0.894 220 L HN 0.125 nan 8.230 nan 0.000 0.432 221 E N -0.251 119.944 120.200 -0.009 0.000 2.209 221 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 221 E C 2.238 178.834 176.600 -0.008 0.000 0.993 221 E CA 0.827 57.223 56.400 -0.008 0.000 0.819 221 E CB -0.021 29.674 29.700 -0.007 0.000 0.745 221 E HN 0.214 nan 8.360 nan 0.000 0.477 222 R N 0.974 121.469 120.500 -0.009 0.000 2.100 222 R HA -0.013 4.327 4.340 -0.000 0.000 0.220 222 R C 1.942 178.235 176.300 -0.012 0.000 1.091 222 R CA 0.968 57.062 56.100 -0.011 0.000 0.986 222 R CB -0.155 30.139 30.300 -0.011 0.000 0.888 222 R HN -0.115 nan 8.270 nan 0.000 0.444 223 K N -0.011 120.382 120.400 -0.011 0.000 2.002 223 K HA -0.043 4.277 4.320 -0.000 0.000 0.209 223 K C 1.737 178.331 176.600 -0.010 0.000 1.048 223 K CA 1.615 57.895 56.287 -0.012 0.000 0.930 223 K CB -0.626 31.867 32.500 -0.011 0.000 0.714 223 K HN -0.025 nan 8.250 nan 0.000 0.438 224 V N 1.713 121.622 119.914 -0.008 0.000 2.317 224 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 224 V C 2.089 178.180 176.094 -0.005 0.000 1.065 224 V CA 2.385 64.681 62.300 -0.006 0.000 1.049 224 V CB -0.564 31.256 31.823 -0.005 0.000 0.651 224 V HN 0.442 nan 8.190 nan 0.000 0.450 225 E N 0.008 120.204 120.200 -0.006 0.000 2.028 225 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 225 E C 2.384 178.979 176.600 -0.008 0.000 0.984 225 E CA 1.383 57.780 56.400 -0.005 0.000 0.800 225 E CB -0.418 29.278 29.700 -0.007 0.000 0.758 225 E HN 0.553 nan 8.360 nan 0.000 0.448 226 S N 0.762 116.453 115.700 -0.015 0.000 2.407 226 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 226 S C 1.936 176.525 174.600 -0.019 0.000 1.036 226 S CA 0.835 59.021 58.200 -0.024 0.000 1.013 226 S CB -0.068 63.114 63.200 -0.029 0.000 0.820 226 S HN 0.119 nan 8.310 nan 0.000 0.476 227 L N 1.008 122.226 121.223 -0.009 0.000 2.102 227 L HA 0.061 4.401 4.340 -0.000 0.000 0.202 227 L C 2.729 179.605 176.870 0.010 0.000 1.076 227 L CA 1.513 56.353 54.840 -0.000 0.000 0.761 227 L CB -1.690 40.368 42.059 -0.000 0.000 0.921 227 L HN 0.500 nan 8.230 nan 0.000 0.444 228 Q N -0.268 119.537 119.800 0.009 0.000 2.234 228 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 228 Q C 1.882 177.898 176.000 0.027 0.000 0.980 228 Q CA 1.284 57.096 55.803 0.016 0.000 0.869 228 Q CB 0.037 28.781 28.738 0.011 0.000 0.912 228 Q HN 0.588 nan 8.270 nan 0.000 0.436 229 E N 0.955 121.168 120.200 0.023 0.000 2.033 229 E HA -0.161 4.189 4.350 -0.000 0.000 0.189 229 E C 1.873 178.515 176.600 0.069 0.000 0.979 229 E CA 0.497 56.919 56.400 0.036 0.000 0.802 229 E CB 0.028 29.732 29.700 0.007 0.000 0.763 229 E HN 0.305 nan 8.360 nan 0.000 0.449 230 E N 0.978 121.200 120.200 0.037 0.000 2.147 230 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 230 E C 2.013 178.699 176.600 0.145 0.000 1.005 230 E CA 1.008 57.448 56.400 0.067 0.000 0.810 230 E CB -0.053 29.657 29.700 0.016 0.000 0.736 230 E HN 0.219 nan 8.360 nan 0.000 0.460 231 I N 0.631 121.254 120.570 0.089 0.000 2.090 231 I HA -0.313 3.857 4.170 -0.000 0.000 0.236 231 I C 2.629 178.803 176.117 0.095 0.000 1.064 231 I CA 1.157 62.502 61.300 0.076 0.000 1.324 231 I CB -0.522 37.503 38.000 0.041 0.000 1.044 231 I HN 0.208 nan 8.210 nan 0.000 0.399 232 A N 0.858 123.733 122.820 0.092 0.000 1.884 232 A HA -0.326 3.994 4.320 -0.000 0.000 0.219 232 A C 2.271 179.927 177.584 0.120 0.000 1.197 232 A CA 2.220 54.309 52.037 0.087 0.000 0.637 232 A CB -1.307 17.741 19.000 0.080 0.000 0.827 232 A HN 0.532 nan 8.150 nan 0.000 0.450 233 F N 0.259 120.216 119.950 0.012 0.000 2.095 233 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 233 F C 1.874 177.689 175.800 0.024 0.000 1.104 233 F CA 1.773 59.782 58.000 0.016 0.000 1.232 233 F CB -0.211 38.796 39.000 0.011 0.000 0.987 233 F HN 0.132 nan 8.300 nan 0.000 0.475 234 L N 0.492 121.825 121.223 0.183 0.000 2.191 234 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 234 L C 2.211 179.064 176.870 -0.028 0.000 1.103 234 L CA 1.637 56.500 54.840 0.038 0.000 0.769 234 L CB -1.070 41.068 42.059 0.131 0.000 0.908 234 L HN 0.321 nan 8.230 nan 0.000 0.438 235 K N -0.200 120.198 120.400 -0.002 0.000 1.995 235 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 235 K C 2.015 178.617 176.600 0.003 0.000 1.041 235 K CA 0.861 57.155 56.287 0.013 0.000 0.942 235 K CB -0.068 32.443 32.500 0.018 0.000 0.731 235 K HN 0.050 nan 8.250 nan 0.000 0.439 236 K N 1.220 121.598 120.400 -0.036 0.000 2.074 236 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 236 K C 2.160 178.689 176.600 -0.119 0.000 1.048 236 K CA 1.250 57.502 56.287 -0.060 0.000 0.926 236 K CB -0.161 32.306 32.500 -0.055 0.000 0.713 236 K HN -0.008 nan 8.250 nan 0.000 0.444 237 L N 0.705 121.782 121.223 -0.244 0.000 2.127 237 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 237 L C 2.233 179.016 176.870 -0.144 0.000 1.089 237 L CA 2.020 56.672 54.840 -0.314 0.000 0.757 237 L CB -0.528 41.137 42.059 -0.657 0.000 0.899 237 L HN 0.363 nan 8.230 nan 0.000 0.434 238 H N -0.863 118.113 119.070 -0.156 0.000 2.294 238 H HA -0.132 4.423 4.556 -0.000 0.000 0.306 238 H C 2.135 177.420 175.328 -0.072 0.000 1.065 238 H CA 1.688 57.679 56.048 -0.094 0.000 1.343 238 H CB -0.028 29.694 29.762 -0.066 0.000 1.396 238 H HN 0.347 nan 8.280 nan 0.000 0.506 239 E N 0.845 121.025 120.200 -0.033 0.000 2.253 239 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 239 E C 0.621 177.143 176.600 -0.130 0.000 1.014 239 E CA 1.664 58.019 56.400 -0.075 0.000 0.823 239 E CB -0.182 29.511 29.700 -0.012 0.000 0.736 239 E HN 0.846 nan 8.360 nan 0.000 0.478 240 E N -0.926 119.195 120.200 -0.132 0.000 2.462 240 E HA 0.177 4.527 4.350 -0.000 0.000 0.255 240 E C 0.522 177.039 176.600 -0.138 0.000 1.311 240 E CA -0.125 56.205 56.400 -0.117 0.000 1.629 240 E CB 0.614 30.260 29.700 -0.090 0.000 1.510 240 E HN 0.213 nan 8.360 nan 0.000 0.438 241 E N 0.066 120.149 120.200 -0.194 0.000 2.624 241 E HA 0.016 4.366 4.350 -0.000 0.000 0.192 241 E C 1.292 177.773 176.600 -0.198 0.000 0.961 241 E CA 0.475 56.765 56.400 -0.183 0.000 1.632 241 E CB 0.311 29.886 29.700 -0.207 0.000 2.082 241 E HN 0.435 nan 8.360 nan 0.000 1.040 242 I N -0.436 119.972 120.570 -0.270 0.000 3.035 242 I HA 0.103 4.273 4.170 -0.000 0.000 0.271 242 I C 2.123 178.169 176.117 -0.118 0.000 1.190 242 I CA 0.756 61.936 61.300 -0.201 0.000 1.472 242 I CB -0.091 37.764 38.000 -0.242 0.000 1.116 242 I HN -0.120 nan 8.210 nan 0.000 0.443 243 Q N 1.164 120.896 119.800 -0.114 0.000 2.269 243 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 243 Q C 2.186 178.148 176.000 -0.062 0.000 0.946 243 Q CA 1.137 56.897 55.803 -0.072 0.000 0.877 243 Q CB -0.289 28.411 28.738 -0.063 0.000 0.963 243 Q HN 0.628 nan 8.270 nan 0.000 0.472 244 E N -0.073 120.083 120.200 -0.073 0.000 2.107 244 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 244 E C 0.388 176.958 176.600 -0.050 0.000 0.982 244 E CA 0.598 56.964 56.400 -0.057 0.000 0.809 244 E CB 0.091 29.754 29.700 -0.062 0.000 0.756 244 E HN 0.372 nan 8.360 nan 0.000 0.459 245 L N 1.748 122.936 121.223 -0.059 0.000 2.939 245 L HA 0.097 4.437 4.340 -0.000 0.000 0.239 245 L C 1.154 178.001 176.870 -0.039 0.000 1.325 245 L CA 0.011 54.824 54.840 -0.046 0.000 1.170 245 L CB 0.122 42.151 42.059 -0.050 0.000 1.538 245 L HN 0.018 nan 8.230 nan 0.000 0.452 246 Q N -0.484 119.295 119.800 -0.036 0.000 2.194 246 Q HA 0.232 4.572 4.340 -0.000 0.000 0.214 246 Q C 1.384 177.370 176.000 -0.022 0.000 0.838 246 Q CA 0.310 56.095 55.803 -0.029 0.000 0.972 246 Q CB 0.809 29.528 28.738 -0.030 0.000 1.131 246 Q HN 0.443 nan 8.270 nan 0.000 0.498 247 A N -0.768 122.039 122.820 -0.022 0.000 2.140 247 A HA 0.268 4.588 4.320 -0.000 0.000 0.209 247 A C 0.366 177.941 177.584 -0.015 0.000 1.181 247 A CA 0.220 52.246 52.037 -0.017 0.000 0.824 247 A CB 0.399 19.389 19.000 -0.018 0.000 0.879 247 A HN 0.319 nan 8.150 nan 0.000 0.480 248 Q N 0.000 119.790 119.800 -0.016 0.000 2.315 248 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 248 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 248 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481