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 3lsg_1_E DATA FIRST_RESID 151 DATA SEQUENCE SNAKELIQNI IEESYTDSQF TLSVLSEKLD LSSGYLSIXF KKNFGIPFQD DATA SEQUENCE YLLQKRXEKA KLLLLTTELK NYEIAEQVGF EDVNYFITKF KKYYQIT 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 151 S HA 0.000 nan 4.470 nan 0.000 0.327 151 S C 0.000 174.586 174.600 -0.023 0.000 1.055 151 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 151 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 152 N N 2.644 121.342 118.700 -0.004 0.000 2.106 152 N HA 0.168 5.091 4.740 0.305 0.000 0.188 152 N C 1.670 177.198 175.510 0.030 0.000 1.029 152 N CA 1.694 54.752 53.050 0.014 0.000 0.848 152 N CB -0.324 38.173 38.487 0.017 0.000 1.007 152 N HN 0.486 nan 8.380 nan 0.000 0.423 153 A N 0.622 123.461 122.820 0.032 0.000 1.930 153 A HA -0.137 4.365 4.320 0.305 0.000 0.217 153 A C 2.110 179.736 177.584 0.070 0.000 1.175 153 A CA 1.442 53.516 52.037 0.061 0.000 0.627 153 A CB -0.510 18.534 19.000 0.073 0.000 0.815 153 A HN 0.325 nan 8.150 nan 0.000 0.443 154 K N -0.013 120.392 120.400 0.007 0.000 2.032 154 K HA -0.205 4.298 4.320 0.305 0.000 0.209 154 K C 1.907 178.558 176.600 0.085 0.000 1.048 154 K CA 1.806 58.077 56.287 -0.028 0.000 0.927 154 K CB -0.219 32.140 32.500 -0.235 0.000 0.712 154 K HN 0.624 nan 8.250 nan 0.000 0.441 155 E N 0.490 120.721 120.200 0.052 0.000 2.110 155 E HA -0.212 4.321 4.350 0.305 0.000 0.193 155 E C 2.052 178.717 176.600 0.109 0.000 0.988 155 E CA 1.002 57.451 56.400 0.081 0.000 0.804 155 E CB -0.137 29.593 29.700 0.049 0.000 0.745 155 E HN 0.207 nan 8.360 nan 0.000 0.458 156 L N 1.323 122.607 121.223 0.101 0.000 2.017 156 L HA -0.167 4.356 4.340 0.305 0.000 0.208 156 L C 2.089 179.050 176.870 0.151 0.000 1.073 156 L CA 1.522 56.428 54.840 0.110 0.000 0.745 156 L CB -0.312 41.804 42.059 0.096 0.000 0.894 156 L HN 0.090 nan 8.230 nan 0.000 0.432 157 I N -0.895 119.789 120.570 0.191 0.000 2.226 157 I HA -0.352 4.001 4.170 0.305 0.000 0.245 157 I C 2.547 178.808 176.117 0.239 0.000 1.100 157 I CA 1.406 62.855 61.300 0.248 0.000 1.374 157 I CB -0.350 37.839 38.000 0.314 0.000 1.057 157 I HN 0.403 nan 8.210 nan 0.000 0.413 158 Q N 0.454 120.399 119.800 0.242 0.000 2.061 158 Q HA -0.218 4.305 4.340 0.305 0.000 0.204 158 Q C 2.080 178.191 176.000 0.185 0.000 0.984 158 Q CA 1.636 57.580 55.803 0.234 0.000 0.846 158 Q CB -0.176 28.712 28.738 0.250 0.000 0.902 158 Q HN 0.506 nan 8.270 nan 0.000 0.421 159 N N 0.639 119.427 118.700 0.147 0.000 2.043 159 N HA -0.150 4.773 4.740 0.305 0.000 0.193 159 N C 1.852 177.420 175.510 0.098 0.000 1.037 159 N CA 1.239 54.355 53.050 0.110 0.000 0.851 159 N CB -0.351 38.190 38.487 0.089 0.000 1.027 159 N HN 0.240 nan 8.380 nan 0.000 0.422 160 I N 1.105 121.745 120.570 0.117 0.000 2.163 160 I HA -0.253 4.100 4.170 0.305 0.000 0.243 160 I C 2.093 178.214 176.117 0.007 0.000 1.085 160 I CA 1.064 62.420 61.300 0.093 0.000 1.347 160 I CB -0.294 37.816 38.000 0.184 0.000 1.044 160 I HN 0.054 nan 8.210 nan 0.000 0.408 161 I N 0.577 121.227 120.570 0.134 0.000 2.226 161 I HA -0.289 4.064 4.170 0.305 0.000 0.245 161 I C 2.616 178.785 176.117 0.088 0.000 1.100 161 I CA 1.570 62.934 61.300 0.105 0.000 1.374 161 I CB -0.358 37.854 38.000 0.355 0.000 1.057 161 I HN 0.280 nan 8.210 nan 0.000 0.413 162 E N 1.201 121.483 120.200 0.138 0.000 2.153 162 E HA -0.222 4.311 4.350 0.305 0.000 0.194 162 E C 1.826 178.547 176.600 0.202 0.000 0.988 162 E CA 1.256 57.772 56.400 0.193 0.000 0.811 162 E CB 0.081 29.860 29.700 0.132 0.000 0.746 162 E HN 0.373 nan 8.360 nan 0.000 0.466 163 E N -0.372 119.852 120.200 0.041 0.000 2.442 163 E HA 0.078 4.611 4.350 0.305 0.000 0.195 163 E C 1.262 177.756 176.600 -0.176 0.000 1.030 163 E CA 0.492 56.865 56.400 -0.046 0.000 0.869 163 E CB 0.623 30.301 29.700 -0.036 0.000 0.857 163 E HN 0.168 nan 8.360 nan 0.000 0.505 164 S N 0.085 115.594 115.700 -0.319 0.000 2.526 164 S HA 0.015 4.668 4.470 0.305 0.000 0.220 164 S C 1.571 175.864 174.600 -0.512 0.000 1.017 164 S CA -0.381 57.469 58.200 -0.582 0.000 0.930 164 S CB -0.138 62.297 63.200 -1.274 0.000 0.856 164 S HN 0.415 nan 8.310 nan 0.000 0.497 165 Y N 2.497 122.580 120.300 -0.362 0.000 2.421 165 Y HA -0.053 4.680 4.550 0.304 0.000 0.292 165 Y C 2.102 177.953 175.900 -0.082 0.000 1.136 165 Y CA 1.268 59.274 58.100 -0.157 0.000 1.255 165 Y CB -1.414 36.992 38.460 -0.090 0.000 0.991 165 Y HN 0.254 nan 8.280 nan 0.000 0.552 166 T N -2.818 111.324 114.554 -0.688 0.000 3.160 166 T HA -0.028 4.505 4.350 0.305 0.000 0.257 166 T C 0.152 174.722 174.700 -0.216 0.000 1.147 166 T CA 0.268 62.083 62.100 -0.475 0.000 1.064 166 T CB -0.478 68.073 68.868 -0.529 0.000 0.949 166 T HN 0.319 nan 8.240 nan 0.000 0.526 167 D N 2.024 122.335 120.400 -0.148 0.000 2.380 167 D HA 0.251 5.074 4.640 0.305 0.000 0.230 167 D C 1.440 177.753 176.300 0.021 0.000 1.154 167 D CA -0.117 53.857 54.000 -0.044 0.000 0.859 167 D CB 1.458 42.253 40.800 -0.009 0.000 1.045 167 D HN 0.253 nan 8.370 nan 0.000 0.495 168 S N 3.233 118.926 115.700 -0.011 0.000 2.440 168 S HA -0.247 4.406 4.470 0.305 0.000 0.240 168 S C 1.402 176.015 174.600 0.021 0.000 1.014 168 S CA 0.855 59.042 58.200 -0.022 0.000 0.980 168 S CB -0.038 63.154 63.200 -0.012 0.000 0.775 168 S HN 0.390 nan 8.310 nan 0.000 0.499 169 Q N -0.071 119.763 119.800 0.057 0.000 2.403 169 Q HA 0.438 4.961 4.340 0.305 0.000 0.203 169 Q C -0.407 175.669 176.000 0.127 0.000 0.932 169 Q CA -0.205 55.640 55.803 0.069 0.000 0.945 169 Q CB -0.335 28.438 28.738 0.057 0.000 1.045 169 Q HN 0.675 nan 8.270 nan 0.000 0.511 170 F N 1.417 121.374 119.950 0.010 0.000 2.445 170 F HA 0.350 5.059 4.527 0.304 0.000 0.359 170 F C 0.435 176.299 175.800 0.106 0.000 1.101 170 F CA -0.218 57.816 58.000 0.058 0.000 1.177 170 F CB 0.424 39.471 39.000 0.077 0.000 1.110 170 F HN -0.067 nan 8.300 nan 0.000 0.522 171 T N 3.060 117.327 114.554 -0.478 0.000 2.804 171 T HA 0.292 4.825 4.350 0.305 0.000 0.290 171 T C 0.569 174.875 174.700 -0.656 0.000 1.099 171 T CA -0.780 61.121 62.100 -0.331 0.000 1.011 171 T CB 1.066 69.825 68.868 -0.181 0.000 1.291 171 T HN 0.559 nan 8.240 nan 0.000 0.523 172 L N 1.637 122.472 121.223 -0.646 0.000 2.043 172 L HA -0.048 4.475 4.340 0.305 0.000 0.212 172 L C 2.721 179.229 176.870 -0.605 0.000 1.075 172 L CA 2.981 57.180 54.840 -1.069 0.000 0.752 172 L CB -1.064 40.534 42.059 -0.768 0.000 0.891 172 L HN 0.925 nan 8.230 nan 0.000 0.432 173 S N -2.110 113.370 115.700 -0.366 0.000 2.383 173 S HA -0.131 4.522 4.470 0.305 0.000 0.227 173 S C 1.944 176.423 174.600 -0.202 0.000 1.026 173 S CA 1.132 59.193 58.200 -0.231 0.000 0.981 173 S CB -1.176 61.936 63.200 -0.147 0.000 0.818 173 S HN 0.264 nan 8.310 nan 0.000 0.472 174 V N 2.113 121.885 119.914 -0.236 0.000 2.287 174 V HA -0.142 4.161 4.120 0.305 0.000 0.248 174 V C 2.496 178.524 176.094 -0.111 0.000 1.053 174 V CA 1.874 64.087 62.300 -0.144 0.000 1.027 174 V CB -0.974 30.778 31.823 -0.118 0.000 0.646 174 V HN 0.478 nan 8.190 nan 0.000 0.447 175 L N -0.098 120.962 121.223 -0.271 0.000 2.042 175 L HA -0.140 4.383 4.340 0.305 0.000 0.210 175 L C 2.577 179.404 176.870 -0.072 0.000 1.076 175 L CA 2.324 57.104 54.840 -0.099 0.000 0.749 175 L CB -0.765 41.150 42.059 -0.239 0.000 0.893 175 L HN 0.295 nan 8.230 nan 0.000 0.432 176 S N -0.362 115.247 115.700 -0.153 0.000 2.353 176 S HA -0.274 4.379 4.470 0.305 0.000 0.222 176 S C 1.888 176.470 174.600 -0.029 0.000 1.035 176 S CA 1.559 59.708 58.200 -0.084 0.000 1.025 176 S CB -0.396 62.737 63.200 -0.112 0.000 0.902 176 S HN 0.796 nan 8.310 nan 0.000 0.440 177 E N 0.640 120.819 120.200 -0.035 0.000 2.118 177 E HA -0.204 4.329 4.350 0.305 0.000 0.195 177 E C 1.885 178.493 176.600 0.013 0.000 0.992 177 E CA 1.259 57.653 56.400 -0.011 0.000 0.804 177 E CB -0.313 29.380 29.700 -0.012 0.000 0.741 177 E HN 0.425 nan 8.360 nan 0.000 0.458 178 K N 0.332 120.750 120.400 0.031 0.000 2.283 178 K HA -0.009 4.494 4.320 0.305 0.000 0.202 178 K C 1.915 178.547 176.600 0.053 0.000 1.048 178 K CA 0.982 57.303 56.287 0.055 0.000 0.948 178 K CB 0.017 32.575 32.500 0.095 0.000 0.742 178 K HN 0.260 nan 8.250 nan 0.000 0.458 179 L N -0.078 121.175 121.223 0.050 0.000 2.585 179 L HA 0.060 4.583 4.340 0.305 0.000 0.226 179 L C 0.007 176.895 176.870 0.030 0.000 1.113 179 L CA -0.113 54.760 54.840 0.055 0.000 0.876 179 L CB -0.085 42.022 42.059 0.080 0.000 1.072 179 L HN 0.184 nan 8.230 nan 0.000 0.468 180 D N 1.082 121.492 120.400 0.016 0.000 2.716 180 D HA -0.184 4.638 4.640 0.305 0.000 0.239 180 D C -0.727 175.564 176.300 -0.016 0.000 1.125 180 D CA 0.691 54.689 54.000 -0.002 0.000 0.681 180 D CB -1.030 39.766 40.800 -0.007 0.000 1.070 180 D HN 0.157 nan 8.370 nan 0.000 0.432 181 L N 0.144 121.367 121.223 -0.002 0.000 2.388 181 L HA 0.497 5.020 4.340 0.305 0.000 0.264 181 L C 0.767 177.647 176.870 0.017 0.000 0.998 181 L CA -0.941 53.901 54.840 0.003 0.000 0.817 181 L CB 1.959 44.071 42.059 0.088 0.000 1.338 181 L HN 0.166 nan 8.230 nan 0.000 0.414 182 S N -0.382 115.332 115.700 0.024 0.000 2.572 182 S HA 0.023 4.675 4.470 0.305 0.000 0.279 182 S C 1.125 175.756 174.600 0.052 0.000 1.341 182 S CA -0.034 58.184 58.200 0.031 0.000 1.043 182 S CB 1.306 64.528 63.200 0.037 0.000 0.887 182 S HN 0.773 nan 8.310 nan 0.000 0.516 183 S N 2.014 117.713 115.700 -0.003 0.000 2.481 183 S HA 0.057 4.710 4.470 0.305 0.000 0.231 183 S C 1.772 176.363 174.600 -0.016 0.000 0.996 183 S CA 0.477 58.651 58.200 -0.044 0.000 0.942 183 S CB -1.043 62.098 63.200 -0.099 0.000 0.768 183 S HN 1.004 nan 8.310 nan 0.000 0.520 184 G N 0.238 109.052 108.800 0.024 0.000 2.403 184 G HA2 -0.112 4.030 3.960 0.305 0.000 0.216 184 G HA3 -0.112 4.030 3.960 0.305 0.000 0.216 184 G C 1.226 176.167 174.900 0.068 0.000 1.154 184 G CA 0.684 45.805 45.100 0.034 0.000 0.784 184 G HN 0.600 nan 8.290 nan 0.000 0.538 185 Y N 0.628 120.924 120.300 -0.006 0.000 2.200 185 Y HA 0.025 4.579 4.550 0.006 0.000 0.290 185 Y C 2.376 178.291 175.900 0.025 0.000 1.137 185 Y CA 1.292 59.398 58.100 0.010 0.000 1.163 185 Y CB -0.191 38.273 38.460 0.007 0.000 0.988 185 Y HN 0.112 nan 8.280 nan 0.000 0.518 186 L N -0.461 120.804 121.223 0.069 0.000 2.141 186 L HA -0.124 4.399 4.340 0.305 0.000 0.209 186 L C 2.494 179.349 176.870 -0.025 0.000 1.094 186 L CA 1.850 56.695 54.840 0.007 0.000 0.763 186 L CB -1.072 41.011 42.059 0.041 0.000 0.908 186 L HN 0.210 nan 8.230 nan 0.000 0.437 187 S N -0.572 115.104 115.700 -0.041 0.000 2.370 187 S HA -0.065 4.588 4.470 0.305 0.000 0.226 187 S C 1.154 175.768 174.600 0.024 0.000 1.033 187 S CA 0.732 58.924 58.200 -0.014 0.000 1.011 187 S CB -0.216 62.970 63.200 -0.022 0.000 0.852 187 S HN 0.218 nan 8.310 nan 0.000 0.457 191 K N 1.809 122.440 120.400 0.386 0.000 2.074 191 K HA -0.187 4.316 4.320 0.305 0.000 0.209 191 K C 1.869 178.535 176.600 0.110 0.000 1.048 191 K CA 2.373 58.817 56.287 0.262 0.000 0.926 191 K CB -0.348 32.253 32.500 0.168 0.000 0.713 191 K HN 0.338 nan 8.250 nan 0.000 0.444 192 K N -0.088 120.332 120.400 0.033 0.000 2.057 192 K HA -0.076 4.427 4.320 0.305 0.000 0.207 192 K C 1.751 178.289 176.600 -0.103 0.000 1.049 192 K CA 1.624 57.890 56.287 -0.034 0.000 0.931 192 K CB -0.067 32.398 32.500 -0.060 0.000 0.714 192 K HN 0.275 nan 8.250 nan 0.000 0.440 193 N N -0.940 117.648 118.700 -0.186 0.000 2.376 193 N HA -0.045 4.878 4.740 0.305 0.000 0.177 193 N C 0.943 176.070 175.510 -0.637 0.000 1.024 193 N CA 0.909 53.694 53.050 -0.441 0.000 0.893 193 N CB 0.228 38.344 38.487 -0.618 0.000 0.980 193 N HN 0.131 nan 8.380 nan 0.000 0.439 194 F N -0.677 119.086 119.950 -0.312 0.000 2.724 194 F HA 0.306 5.012 4.527 0.299 0.000 0.306 194 F C 1.735 177.507 175.800 -0.045 0.000 1.100 194 F CA 0.188 58.035 58.000 -0.254 0.000 1.255 194 F CB 0.585 39.247 39.000 -0.564 0.000 1.072 194 F HN -0.028 nan 8.300 nan 0.000 0.589 195 G N 1.766 110.640 108.800 0.124 0.000 2.179 195 G HA2 -0.298 3.844 3.960 0.305 0.000 0.260 195 G HA3 -0.298 3.844 3.960 0.305 0.000 0.260 195 G C 0.297 175.298 174.900 0.168 0.000 0.977 195 G CA 0.530 45.699 45.100 0.116 0.000 0.641 195 G HN 0.472 nan 8.290 nan 0.000 0.533 196 I N -3.646 117.085 120.570 0.268 0.000 3.095 196 I HA 0.731 5.084 4.170 0.305 0.000 0.310 196 I C -2.855 173.483 176.117 0.367 0.000 1.196 196 I CA -3.206 58.254 61.300 0.267 0.000 0.985 196 I CB 1.806 39.956 38.000 0.251 0.000 1.250 196 I HN -0.157 nan 8.210 nan 0.000 0.446 197 P HA 0.095 nan 4.420 nan 0.000 0.269 197 P C 0.246 177.559 177.300 0.021 0.000 1.215 197 P CA -0.043 63.158 63.100 0.168 0.000 0.780 197 P CB 0.385 32.141 31.700 0.093 0.000 0.898 198 F N 2.548 122.179 119.950 -0.532 0.000 2.091 198 F HA -0.327 4.384 4.527 0.306 0.000 0.299 198 F C 1.989 177.558 175.800 -0.385 0.000 1.103 198 F CA 1.968 59.325 58.000 -1.071 0.000 1.228 198 F CB -0.598 37.803 39.000 -0.999 0.000 0.984 198 F HN 0.260 nan 8.300 nan 0.000 0.477 199 Q N 0.652 120.378 119.800 -0.123 0.000 2.112 199 Q HA -0.217 4.306 4.340 0.305 0.000 0.206 199 Q C 1.887 177.808 176.000 -0.131 0.000 0.987 199 Q CA 2.160 57.898 55.803 -0.108 0.000 0.858 199 Q CB -0.612 28.149 28.738 0.039 0.000 0.905 199 Q HN 0.488 nan 8.270 nan 0.000 0.420 200 D N -1.202 119.168 120.400 -0.050 0.000 2.123 200 D HA -0.140 4.683 4.640 0.305 0.000 0.200 200 D C 1.650 177.947 176.300 -0.006 0.000 0.976 200 D CA 0.797 54.805 54.000 0.013 0.000 0.831 200 D CB -0.429 40.415 40.800 0.074 0.000 0.974 200 D HN 0.282 nan 8.370 nan 0.000 0.469 201 Y N 1.283 121.496 120.300 -0.146 0.000 2.128 201 Y HA -0.243 4.494 4.550 0.312 0.000 0.284 201 Y C 2.223 177.963 175.900 -0.266 0.000 1.154 201 Y CA 1.231 59.243 58.100 -0.147 0.000 1.149 201 Y CB -0.293 38.124 38.460 -0.071 0.000 0.976 201 Y HN -0.075 nan 8.280 nan 0.000 0.505 202 L N -0.170 120.875 121.223 -0.296 0.000 2.017 202 L HA -0.178 4.344 4.340 0.305 0.000 0.208 202 L C 2.268 179.014 176.870 -0.207 0.000 1.073 202 L CA 1.720 56.372 54.840 -0.313 0.000 0.745 202 L CB -1.286 40.471 42.059 -0.504 0.000 0.894 202 L HN 0.425 nan 8.230 nan 0.000 0.432 203 L N -0.277 120.848 121.223 -0.163 0.000 2.012 203 L HA -0.272 4.251 4.340 0.305 0.000 0.210 203 L C 2.606 179.329 176.870 -0.245 0.000 1.073 203 L CA 2.315 57.091 54.840 -0.108 0.000 0.748 203 L CB -0.984 41.050 42.059 -0.042 0.000 0.891 203 L HN 0.615 nan 8.230 nan 0.000 0.431 204 Q N -0.908 118.736 119.800 -0.261 0.000 2.124 204 Q HA -0.228 4.294 4.340 0.305 0.000 0.202 204 Q C 2.078 177.888 176.000 -0.317 0.000 0.977 204 Q CA 1.560 57.181 55.803 -0.304 0.000 0.850 204 Q CB 0.010 28.657 28.738 -0.151 0.000 0.901 204 Q HN 0.485 nan 8.270 nan 0.000 0.429 205 K N 0.514 120.680 120.400 -0.390 0.000 2.026 205 K HA -0.072 4.431 4.320 0.305 0.000 0.208 205 K C 1.211 177.620 176.600 -0.318 0.000 1.048 205 K CA 0.832 56.834 56.287 -0.474 0.000 0.929 205 K CB -0.196 31.896 32.500 -0.679 0.000 0.713 205 K HN 0.254 nan 8.250 nan 0.000 0.439 209 K N 2.371 122.840 120.400 0.114 0.000 2.025 209 K HA 0.075 4.578 4.320 0.305 0.000 0.207 209 K C 1.922 178.621 176.600 0.164 0.000 1.049 209 K CA 1.883 58.259 56.287 0.149 0.000 0.933 209 K CB -0.464 32.188 32.500 0.253 0.000 0.714 209 K HN 0.164 nan 8.250 nan 0.000 0.438 210 A N 1.038 124.003 122.820 0.242 0.000 1.908 210 A HA -0.233 4.270 4.320 0.305 0.000 0.218 210 A C 2.179 179.877 177.584 0.191 0.000 1.181 210 A CA 2.194 54.377 52.037 0.243 0.000 0.627 210 A CB -0.609 18.679 19.000 0.480 0.000 0.818 210 A HN 0.457 nan 8.150 nan 0.000 0.445 211 K N -0.713 119.874 120.400 0.313 0.000 2.026 211 K HA -0.160 4.343 4.320 0.305 0.000 0.208 211 K C 1.932 178.572 176.600 0.066 0.000 1.048 211 K CA 1.603 58.002 56.287 0.186 0.000 0.929 211 K CB -0.359 32.165 32.500 0.040 0.000 0.713 211 K HN 0.301 nan 8.250 nan 0.000 0.439 212 L N 1.779 123.043 121.223 0.069 0.000 2.013 212 L HA -0.180 4.343 4.340 0.305 0.000 0.212 212 L C 1.947 178.827 176.870 0.017 0.000 1.073 212 L CA 1.694 56.556 54.840 0.037 0.000 0.753 212 L CB -0.565 41.521 42.059 0.045 0.000 0.890 212 L HN 0.293 nan 8.230 nan 0.000 0.432 213 L N -1.536 119.697 121.223 0.017 0.000 2.056 213 L HA -0.222 4.301 4.340 0.305 0.000 0.207 213 L C 2.596 179.440 176.870 -0.042 0.000 1.078 213 L CA 1.063 55.892 54.840 -0.018 0.000 0.749 213 L CB -0.575 41.464 42.059 -0.032 0.000 0.901 213 L HN 0.300 nan 8.230 nan 0.000 0.433 214 L N -0.391 120.801 121.223 -0.051 0.000 2.083 214 L HA -0.232 4.291 4.340 0.305 0.000 0.209 214 L C 2.403 179.245 176.870 -0.047 0.000 1.083 214 L CA 1.323 56.118 54.840 -0.076 0.000 0.752 214 L CB -0.209 41.781 42.059 -0.114 0.000 0.899 214 L HN 0.311 nan 8.230 nan 0.000 0.433 215 L N -1.223 119.983 121.223 -0.028 0.000 2.341 215 L HA -0.077 4.445 4.340 0.305 0.000 0.214 215 L C 2.125 178.984 176.870 -0.020 0.000 1.115 215 L CA 1.397 56.224 54.840 -0.021 0.000 0.820 215 L CB -0.350 41.700 42.059 -0.015 0.000 0.944 215 L HN 0.400 nan 8.230 nan 0.000 0.452 216 T N -5.891 108.651 114.554 -0.020 0.000 3.004 216 T HA 0.124 4.657 4.350 0.305 0.000 0.266 216 T C 0.649 175.335 174.700 -0.023 0.000 0.986 216 T CA 0.278 62.368 62.100 -0.017 0.000 0.902 216 T CB 0.145 69.007 68.868 -0.010 0.000 1.118 216 T HN 0.228 nan 8.240 nan 0.000 0.522 217 T N -1.166 113.368 114.554 -0.033 0.000 2.888 217 T HA 0.560 5.093 4.350 0.305 0.000 0.288 217 T C -0.157 174.514 174.700 -0.048 0.000 1.063 217 T CA -0.718 61.358 62.100 -0.040 0.000 1.010 217 T CB 2.148 70.986 68.868 -0.050 0.000 1.214 217 T HN -0.132 nan 8.240 nan 0.000 0.533 218 E N 0.332 120.501 120.200 -0.052 0.000 2.476 218 E HA 0.260 4.793 4.350 0.305 0.000 0.196 218 E C 0.375 176.926 176.600 -0.081 0.000 1.029 218 E CA -0.194 56.173 56.400 -0.055 0.000 0.896 218 E CB 0.013 29.688 29.700 -0.042 0.000 1.012 218 E HN 0.562 nan 8.360 nan 0.000 0.475 219 L N 1.969 123.130 121.223 -0.103 0.000 2.543 219 L HA -0.074 4.448 4.340 0.305 0.000 0.285 219 L C 1.010 177.763 176.870 -0.196 0.000 1.236 219 L CA 0.552 55.295 54.840 -0.161 0.000 0.871 219 L CB 0.148 42.105 42.059 -0.170 0.000 1.121 219 L HN -0.275 nan 8.230 nan 0.000 0.501 220 K N 2.170 122.386 120.400 -0.306 0.000 2.138 220 K HA 0.101 4.603 4.320 0.305 0.000 0.251 220 K C 0.891 177.299 176.600 -0.319 0.000 1.015 220 K CA -0.408 55.696 56.287 -0.305 0.000 0.917 220 K CB 0.371 32.627 32.500 -0.407 0.000 1.021 220 K HN 0.428 nan 8.250 nan 0.000 0.485 221 N N 0.953 119.574 118.700 -0.132 0.000 2.149 221 N HA -0.205 4.718 4.740 0.305 0.000 0.188 221 N C 1.772 177.224 175.510 -0.097 0.000 1.019 221 N CA 1.559 54.591 53.050 -0.030 0.000 0.857 221 N CB -0.421 38.134 38.487 0.113 0.000 0.997 221 N HN 0.630 nan 8.380 nan 0.000 0.426 222 Y N 0.637 120.911 120.300 -0.043 0.000 2.293 222 Y HA 0.089 4.822 4.550 0.305 0.000 0.291 222 Y C 1.883 177.717 175.900 -0.109 0.000 1.137 222 Y CA 0.854 58.916 58.100 -0.064 0.000 1.202 222 Y CB -0.737 37.711 38.460 -0.022 0.000 0.990 222 Y HN 0.019 nan 8.280 nan 0.000 0.537 223 E N 0.979 120.715 120.200 -0.773 0.000 2.072 223 E HA -0.099 4.434 4.350 0.305 0.000 0.191 223 E C 2.176 178.590 176.600 -0.309 0.000 0.985 223 E CA 1.472 57.572 56.400 -0.500 0.000 0.801 223 E CB -0.185 29.172 29.700 -0.572 0.000 0.750 223 E HN 0.555 nan 8.360 nan 0.000 0.452 224 I N 1.393 121.755 120.570 -0.347 0.000 2.142 224 I HA -0.274 4.079 4.170 0.305 0.000 0.240 224 I C 2.658 178.474 176.117 -0.501 0.000 1.078 224 I CA 0.929 62.024 61.300 -0.342 0.000 1.343 224 I CB -0.456 37.365 38.000 -0.298 0.000 1.046 224 I HN 0.071 nan 8.210 nan 0.000 0.405 225 A N 1.028 123.351 122.820 -0.829 0.000 1.940 225 A HA -0.337 4.165 4.320 0.305 0.000 0.221 225 A C 2.242 179.674 177.584 -0.255 0.000 1.190 225 A CA 2.593 54.097 52.037 -0.888 0.000 0.647 225 A CB -0.846 17.797 19.000 -0.595 0.000 0.821 225 A HN 0.660 nan 8.150 nan 0.000 0.457 226 E N -0.547 119.554 120.200 -0.165 0.000 2.158 226 E HA -0.162 4.371 4.350 0.305 0.000 0.191 226 E C 1.897 178.448 176.600 -0.082 0.000 0.982 226 E CA 1.075 57.438 56.400 -0.062 0.000 0.823 226 E CB -0.299 29.389 29.700 -0.019 0.000 0.766 226 E HN 0.732 nan 8.360 nan 0.000 0.468 227 Q N 0.289 120.017 119.800 -0.120 0.000 2.435 227 Q HA -0.005 4.518 4.340 0.305 0.000 0.207 227 Q C 1.347 177.284 176.000 -0.104 0.000 0.956 227 Q CA 1.096 56.833 55.803 -0.111 0.000 0.917 227 Q CB 0.853 29.526 28.738 -0.108 0.000 0.997 227 Q HN 0.406 nan 8.270 nan 0.000 0.497 228 V N -4.608 115.274 119.914 -0.054 0.000 3.070 228 V HA 0.568 4.871 4.120 0.305 0.000 0.345 228 V C 0.630 176.768 176.094 0.073 0.000 1.403 228 V CA 0.193 62.525 62.300 0.053 0.000 1.155 228 V CB 0.135 32.079 31.823 0.201 0.000 1.140 228 V HN 0.243 nan 8.190 nan 0.000 0.505 229 G N 0.366 109.152 108.800 -0.024 0.000 2.137 229 G HA2 -0.257 3.886 3.960 0.305 0.000 0.237 229 G HA3 -0.257 3.886 3.960 0.305 0.000 0.237 229 G C -0.449 174.358 174.900 -0.155 0.000 1.002 229 G CA 0.286 45.337 45.100 -0.083 0.000 0.702 229 G HN 0.558 nan 8.290 nan 0.000 0.515 230 F N -0.290 119.661 119.950 0.003 0.000 2.443 230 F HA 0.652 5.362 4.527 0.306 0.000 0.335 230 F C 1.263 177.095 175.800 0.053 0.000 1.104 230 F CA -0.704 57.335 58.000 0.066 0.000 1.013 230 F CB 1.831 40.881 39.000 0.083 0.000 1.136 230 F HN 0.044 nan 8.300 nan 0.000 0.470 231 E N 0.855 121.219 120.200 0.273 0.000 2.024 231 E HA -0.079 4.454 4.350 0.305 0.000 0.190 231 E C -0.127 176.600 176.600 0.212 0.000 0.974 231 E CA 0.799 57.308 56.400 0.181 0.000 0.810 231 E CB -0.029 29.748 29.700 0.127 0.000 0.775 231 E HN 0.471 nan 8.360 nan 0.000 0.453 232 D N -0.067 120.502 120.400 0.281 0.000 2.317 232 D HA -0.026 4.796 4.640 0.305 0.000 0.252 232 D C 0.936 177.413 176.300 0.294 0.000 1.174 232 D CA -0.006 54.145 54.000 0.251 0.000 0.866 232 D CB 1.550 42.494 40.800 0.240 0.000 1.127 232 D HN 0.017 nan 8.370 nan 0.000 0.467 233 V N 4.910 124.956 119.914 0.219 0.000 2.515 233 V HA -0.214 4.089 4.120 0.305 0.000 0.250 233 V C 1.428 177.667 176.094 0.242 0.000 1.058 233 V CA 1.629 64.072 62.300 0.238 0.000 1.064 233 V CB -0.422 31.519 31.823 0.196 0.000 0.675 233 V HN 0.509 nan 8.190 nan 0.000 0.461 234 N N -0.226 118.588 118.700 0.190 0.000 2.084 234 N HA -0.195 4.728 4.740 0.305 0.000 0.190 234 N C 1.721 177.332 175.510 0.168 0.000 1.030 234 N CA 2.035 55.175 53.050 0.150 0.000 0.849 234 N CB -0.723 37.843 38.487 0.131 0.000 1.012 234 N HN 0.684 nan 8.380 nan 0.000 0.423 235 Y N 0.751 121.104 120.300 0.088 0.000 2.274 235 Y HA -0.134 4.598 4.550 0.304 0.000 0.290 235 Y C 2.163 178.040 175.900 -0.037 0.000 1.145 235 Y CA 0.793 58.937 58.100 0.073 0.000 1.203 235 Y CB -0.648 37.911 38.460 0.166 0.000 0.984 235 Y HN 0.025 nan 8.280 nan 0.000 0.533 236 F N 0.419 120.203 119.950 -0.277 0.000 2.051 236 F HA -0.224 4.485 4.527 0.304 0.000 0.296 236 F C 2.045 177.638 175.800 -0.344 0.000 1.122 236 F CA 1.719 59.334 58.000 -0.643 0.000 1.201 236 F CB -0.760 37.961 39.000 -0.464 0.000 0.978 236 F HN -0.048 nan 8.300 nan 0.000 0.472 237 I N 0.288 120.610 120.570 -0.413 0.000 2.151 237 I HA -0.311 4.042 4.170 0.305 0.000 0.243 237 I C 2.623 178.574 176.117 -0.277 0.000 1.080 237 I CA 2.077 63.136 61.300 -0.402 0.000 1.339 237 I CB -2.183 35.754 38.000 -0.104 0.000 1.039 237 I HN 0.319 nan 8.210 nan 0.000 0.409 238 T N 0.545 114.986 114.554 -0.188 0.000 2.777 238 T HA -0.151 4.381 4.350 0.305 0.000 0.266 238 T C 1.973 176.563 174.700 -0.183 0.000 1.040 238 T CA 1.322 63.350 62.100 -0.119 0.000 1.141 238 T CB 0.069 68.922 68.868 -0.024 0.000 0.868 238 T HN 0.103 nan 8.240 nan 0.000 0.444 239 K N 0.163 120.355 120.400 -0.348 0.000 2.057 239 K HA 0.023 4.525 4.320 0.305 0.000 0.206 239 K C 1.972 178.417 176.600 -0.257 0.000 1.050 239 K CA 0.944 57.016 56.287 -0.358 0.000 0.935 239 K CB -0.769 31.363 32.500 -0.613 0.000 0.715 239 K HN 0.474 nan 8.250 nan 0.000 0.439 240 F N 2.317 121.952 119.950 -0.524 0.000 2.134 240 F HA -0.203 4.506 4.527 0.305 0.000 0.299 240 F C 2.113 177.856 175.800 -0.095 0.000 1.097 240 F CA 1.512 59.300 58.000 -0.354 0.000 1.264 240 F CB 0.133 38.716 39.000 -0.695 0.000 1.001 240 F HN -0.115 nan 8.300 nan 0.000 0.479 241 K N 0.821 121.227 120.400 0.010 0.000 1.991 241 K HA -0.251 4.252 4.320 0.305 0.000 0.212 241 K C 2.140 178.709 176.600 -0.052 0.000 1.049 241 K CA 1.896 58.189 56.287 0.010 0.000 0.932 241 K CB -0.798 31.702 32.500 -0.001 0.000 0.717 241 K HN 0.291 nan 8.250 nan 0.000 0.441 242 K N -0.146 120.212 120.400 -0.071 0.000 2.103 242 K HA -0.215 4.288 4.320 0.305 0.000 0.207 242 K C 2.247 178.772 176.600 -0.124 0.000 1.048 242 K CA 1.396 57.636 56.287 -0.078 0.000 0.930 242 K CB -0.326 32.138 32.500 -0.060 0.000 0.716 242 K HN 0.093 nan 8.250 nan 0.000 0.444 243 Y N -0.262 119.858 120.300 -0.300 0.000 2.200 243 Y HA -0.175 4.557 4.550 0.303 0.000 0.290 243 Y C 0.868 176.426 175.900 -0.570 0.000 1.137 243 Y CA 1.551 59.377 58.100 -0.456 0.000 1.163 243 Y CB 0.131 38.228 38.460 -0.605 0.000 0.988 243 Y HN 0.080 nan 8.280 nan 0.000 0.518 244 Y N 0.026 120.175 120.300 -0.250 0.000 2.571 244 Y HA 0.223 4.957 4.550 0.306 0.000 0.275 244 Y C 0.354 176.137 175.900 -0.195 0.000 1.179 244 Y CA -0.423 57.515 58.100 -0.270 0.000 1.242 244 Y CB -0.252 37.993 38.460 -0.358 0.000 1.126 244 Y HN -0.036 nan 8.280 nan 0.000 0.524 245 Q N 1.667 121.417 119.800 -0.084 0.000 2.286 245 Q HA 0.179 4.702 4.340 0.305 0.000 0.265 245 Q C -0.484 175.477 176.000 -0.066 0.000 1.080 245 Q CA 0.212 55.981 55.803 -0.057 0.000 0.906 245 Q CB 0.201 28.900 28.738 -0.064 0.000 1.227 245 Q HN 0.433 nan 8.270 nan 0.000 0.409 246 I N 3.414 123.963 120.570 -0.036 0.000 2.416 246 I HA 0.148 4.501 4.170 0.305 0.000 0.288 246 I C 0.404 176.500 176.117 -0.035 0.000 1.051 246 I CA 0.147 61.425 61.300 -0.037 0.000 1.375 246 I CB 0.668 38.656 38.000 -0.020 0.000 1.407 246 I HN 0.737 nan 8.210 nan 0.000 0.516 247 T N 0.000 114.529 114.554 -0.041 0.000 3.816 247 T HA 0.000 4.533 4.350 0.305 0.000 0.228 247 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 247 T CB 0.000 68.843 68.868 -0.041 0.000 0.612 247 T HN 0.000 nan 8.240 nan 0.000 0.658