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 2wl8_1_A DATA FIRST_RESID 171 DATA SEQUENCE ILPIMQSIMQ NLLSKDVLYP SLKEITEKYP EWLQSHRESL PPEQFEKYQE DATA SEQUENCE QHSVMCKICE QFEAETPTDS ETTQKARFEM VLDLMQQLQD LGHPPKELAG DATA SEQUENCE EMPPGLNFDL 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 171 I HA 0.000 nan 4.170 nan 0.000 0.288 171 I C 0.000 176.126 176.117 0.015 0.000 1.063 171 I CA 0.000 61.307 61.300 0.012 0.000 1.566 171 I CB 0.000 38.008 38.000 0.013 0.000 1.214 172 L N 2.651 123.883 121.223 0.016 0.000 2.017 172 L HA 0.146 4.486 4.340 0.000 0.000 0.208 172 L C -0.362 176.521 176.870 0.021 0.000 1.073 172 L CA 2.599 57.452 54.840 0.021 0.000 0.745 172 L CB -1.673 40.398 42.059 0.020 0.000 0.894 172 L HN 0.182 nan 8.230 nan 0.000 0.432 173 P HA -0.197 nan 4.420 nan 0.000 0.215 173 P C 2.208 179.510 177.300 0.004 0.000 1.157 173 P CA 1.478 64.582 63.100 0.007 0.000 0.868 173 P CB 0.006 31.707 31.700 0.002 0.000 0.788 174 I N -1.627 118.947 120.570 0.006 0.000 2.439 174 I HA -0.199 3.971 4.170 0.000 0.000 0.251 174 I C 2.136 178.260 176.117 0.012 0.000 1.139 174 I CA 1.186 62.489 61.300 0.004 0.000 1.438 174 I CB -0.195 37.808 38.000 0.005 0.000 1.085 174 I HN -0.058 nan 8.210 nan 0.000 0.427 175 M N 0.603 120.216 119.600 0.021 0.000 2.080 175 M HA -0.334 4.146 4.480 0.000 0.000 0.260 175 M C 2.266 178.594 176.300 0.047 0.000 1.068 175 M CA 2.516 57.837 55.300 0.036 0.000 1.109 175 M CB -0.219 32.404 32.600 0.038 0.000 1.342 175 M HN 0.289 nan 8.290 nan 0.000 0.405 176 Q N 0.159 119.982 119.800 0.039 0.000 2.061 176 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 176 Q C 1.877 177.864 176.000 -0.022 0.000 0.984 176 Q CA 3.089 58.916 55.803 0.039 0.000 0.846 176 Q CB -0.535 28.218 28.738 0.025 0.000 0.902 176 Q HN 0.671 nan 8.270 nan 0.000 0.421 177 S N -0.528 115.152 115.700 -0.034 0.000 2.406 177 S HA -0.067 4.403 4.470 0.000 0.000 0.228 177 S C 2.000 176.575 174.600 -0.041 0.000 1.020 177 S CA 0.901 59.063 58.200 -0.064 0.000 0.965 177 S CB -0.572 62.598 63.200 -0.050 0.000 0.798 177 S HN 0.486 nan 8.310 nan 0.000 0.488 178 I N 1.339 121.906 120.570 -0.004 0.000 2.163 178 I HA -0.189 3.981 4.170 0.000 0.000 0.243 178 I C 2.665 178.809 176.117 0.045 0.000 1.085 178 I CA 1.341 62.652 61.300 0.019 0.000 1.347 178 I CB -0.412 37.605 38.000 0.030 0.000 1.044 178 I HN 0.288 nan 8.210 nan 0.000 0.408 179 M N -0.014 119.633 119.600 0.079 0.000 2.080 179 M HA -0.240 4.240 4.480 0.000 0.000 0.260 179 M C 2.298 178.696 176.300 0.162 0.000 1.068 179 M CA 1.827 57.237 55.300 0.183 0.000 1.109 179 M CB -1.378 31.414 32.600 0.319 0.000 1.342 179 M HN 0.311 nan 8.290 nan 0.000 0.405 180 Q N -0.043 119.683 119.800 -0.124 0.000 2.096 180 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 180 Q C 1.869 177.816 176.000 -0.088 0.000 0.982 180 Q CA 1.541 57.130 55.803 -0.358 0.000 0.850 180 Q CB -0.301 28.133 28.738 -0.506 0.000 0.901 180 Q HN 0.672 nan 8.270 nan 0.000 0.422 181 N N 0.157 118.833 118.700 -0.040 0.000 2.080 181 N HA -0.144 4.596 4.740 0.000 0.000 0.189 181 N C 1.736 177.267 175.510 0.035 0.000 1.036 181 N CA 0.678 53.723 53.050 -0.008 0.000 0.846 181 N CB -0.058 38.423 38.487 -0.010 0.000 1.015 181 N HN 0.072 nan 8.380 nan 0.000 0.423 182 L N 1.170 122.433 121.223 0.066 0.000 2.093 182 L HA -0.012 4.328 4.340 0.000 0.000 0.208 182 L C 1.336 178.287 176.870 0.136 0.000 1.085 182 L CA 1.507 56.399 54.840 0.086 0.000 0.755 182 L CB -0.170 41.943 42.059 0.091 0.000 0.904 182 L HN 0.188 nan 8.230 nan 0.000 0.435 183 L N -0.288 121.066 121.223 0.218 0.000 2.685 183 L HA 0.195 4.535 4.340 0.000 0.000 0.233 183 L C 0.889 177.997 176.870 0.397 0.000 1.173 183 L CA -0.096 54.944 54.840 0.334 0.000 0.961 183 L CB -0.700 41.597 42.059 0.397 0.000 1.217 183 L HN 0.285 nan 8.230 nan 0.000 0.478 184 S N -0.986 114.834 115.700 0.200 0.000 2.592 184 S HA 0.074 4.544 4.470 0.000 0.000 0.271 184 S C 1.120 175.605 174.600 -0.191 0.000 1.326 184 S CA -0.576 57.687 58.200 0.106 0.000 1.024 184 S CB 1.796 65.008 63.200 0.021 0.000 0.921 184 S HN 0.251 nan 8.310 nan 0.000 0.527 185 K N 0.953 121.108 120.400 -0.408 0.000 2.044 185 K HA -0.217 4.103 4.320 0.000 0.000 0.210 185 K C 1.064 177.413 176.600 -0.417 0.000 1.049 185 K CA 2.104 57.845 56.287 -0.909 0.000 0.927 185 K CB -0.427 31.760 32.500 -0.522 0.000 0.713 185 K HN 0.700 nan 8.250 nan 0.000 0.443 186 D N -0.042 120.234 120.400 -0.207 0.000 2.149 186 D HA -0.137 4.503 4.640 0.000 0.000 0.198 186 D C 1.857 178.104 176.300 -0.088 0.000 0.990 186 D CA 1.099 55.033 54.000 -0.110 0.000 0.839 186 D CB 0.023 40.782 40.800 -0.068 0.000 0.948 186 D HN 0.081 nan 8.370 nan 0.000 0.460 187 V N 0.132 119.992 119.914 -0.090 0.000 2.426 187 V HA -0.077 4.043 4.120 0.000 0.000 0.242 187 V C 2.106 178.167 176.094 -0.055 0.000 1.036 187 V CA 0.823 63.092 62.300 -0.051 0.000 1.044 187 V CB -0.092 31.720 31.823 -0.019 0.000 0.688 187 V HN 0.113 nan 8.190 nan 0.000 0.462 188 L N -1.254 119.920 121.223 -0.083 0.000 2.253 188 L HA 0.102 4.442 4.340 0.000 0.000 0.205 188 L C 2.210 179.060 176.870 -0.033 0.000 1.078 188 L CA 1.441 56.271 54.840 -0.018 0.000 0.805 188 L CB -0.789 41.341 42.059 0.117 0.000 0.963 188 L HN 0.408 nan 8.230 nan 0.000 0.459 189 Y N 1.385 121.482 120.300 -0.339 0.000 2.114 189 Y HA -0.223 4.327 4.550 0.000 0.000 0.282 189 Y C -0.568 175.286 175.900 -0.076 0.000 1.165 189 Y CA 2.327 60.281 58.100 -0.244 0.000 1.148 189 Y CB -1.438 36.746 38.460 -0.460 0.000 0.972 189 Y HN 0.218 nan 8.280 nan 0.000 0.504 190 P HA -0.187 nan 4.420 nan 0.000 0.214 190 P C 1.805 178.984 177.300 -0.202 0.000 1.163 190 P CA 2.689 65.653 63.100 -0.227 0.000 0.889 190 P CB -0.051 31.595 31.700 -0.091 0.000 0.790 191 S N -0.628 114.999 115.700 -0.121 0.000 2.356 191 S HA -0.119 4.351 4.470 0.000 0.000 0.223 191 S C 1.852 176.403 174.600 -0.083 0.000 1.032 191 S CA 0.867 59.016 58.200 -0.085 0.000 1.005 191 S CB -1.210 61.958 63.200 -0.055 0.000 0.867 191 S HN 0.085 nan 8.310 nan 0.000 0.449 192 L N 1.338 122.518 121.223 -0.071 0.000 1.994 192 L HA -0.173 4.167 4.340 0.000 0.000 0.208 192 L C 2.475 179.300 176.870 -0.075 0.000 1.071 192 L CA 1.779 56.605 54.840 -0.024 0.000 0.745 192 L CB -0.459 41.651 42.059 0.085 0.000 0.892 192 L HN 0.238 nan 8.230 nan 0.000 0.431 193 K N 0.578 120.843 120.400 -0.226 0.000 2.074 193 K HA -0.290 4.030 4.320 0.000 0.000 0.209 193 K C 1.960 178.486 176.600 -0.123 0.000 1.048 193 K CA 2.150 58.281 56.287 -0.259 0.000 0.926 193 K CB -0.276 31.839 32.500 -0.642 0.000 0.713 193 K HN 0.431 nan 8.250 nan 0.000 0.444 194 E N -0.237 119.889 120.200 -0.122 0.000 2.051 194 E HA -0.174 4.176 4.350 0.000 0.000 0.192 194 E C 1.914 178.513 176.600 -0.002 0.000 0.991 194 E CA 1.650 58.016 56.400 -0.056 0.000 0.799 194 E CB -0.146 29.517 29.700 -0.062 0.000 0.748 194 E HN 0.410 nan 8.360 nan 0.000 0.449 195 I N 0.703 121.278 120.570 0.008 0.000 2.315 195 I HA -0.212 3.958 4.170 0.000 0.000 0.248 195 I C 2.433 178.661 176.117 0.185 0.000 1.117 195 I CA 1.268 62.611 61.300 0.071 0.000 1.404 195 I CB -0.367 37.673 38.000 0.065 0.000 1.071 195 I HN 0.117 nan 8.210 nan 0.000 0.419 196 T N 0.384 115.007 114.554 0.116 0.000 2.720 196 T HA -0.195 4.155 4.350 0.000 0.000 0.268 196 T C 1.649 176.495 174.700 0.243 0.000 1.037 196 T CA 1.429 63.607 62.100 0.130 0.000 1.144 196 T CB -0.285 68.590 68.868 0.012 0.000 0.864 196 T HN 0.446 nan 8.240 nan 0.000 0.444 197 E N 0.522 120.813 120.200 0.152 0.000 2.427 197 E HA -0.002 4.348 4.350 0.000 0.000 0.196 197 E C 1.988 178.669 176.600 0.135 0.000 1.028 197 E CA 0.503 56.987 56.400 0.140 0.000 0.864 197 E CB 0.035 29.782 29.700 0.078 0.000 0.813 197 E HN 0.466 nan 8.360 nan 0.000 0.514 198 K N -0.272 120.215 120.400 0.145 0.000 2.314 198 K HA -0.025 4.295 4.320 0.000 0.000 0.198 198 K C 1.473 178.146 176.600 0.123 0.000 1.045 198 K CA 0.367 56.715 56.287 0.102 0.000 0.988 198 K CB 0.092 32.611 32.500 0.032 0.000 0.783 198 K HN 0.078 nan 8.250 nan 0.000 0.484 199 Y N 1.252 121.558 120.300 0.009 0.000 2.145 199 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 199 Y C -0.870 175.003 175.900 -0.044 0.000 1.145 199 Y CA 1.329 59.412 58.100 -0.028 0.000 1.148 199 Y CB -1.133 37.298 38.460 -0.048 0.000 0.981 199 Y HN 0.079 nan 8.280 nan 0.000 0.507 200 P HA -0.168 nan 4.420 nan 0.000 0.215 200 P C 1.112 178.458 177.300 0.077 0.000 1.157 200 P CA 2.050 65.123 63.100 -0.044 0.000 0.868 200 P CB 0.003 31.668 31.700 -0.059 0.000 0.788 201 E N -2.004 118.254 120.200 0.097 0.000 2.152 201 E HA -0.180 4.170 4.350 0.000 0.000 0.192 201 E C 1.958 178.641 176.600 0.139 0.000 0.983 201 E CA 0.755 57.214 56.400 0.099 0.000 0.818 201 E CB -0.562 29.186 29.700 0.080 0.000 0.758 201 E HN 0.332 nan 8.360 nan 0.000 0.467 202 W N 1.705 123.006 121.300 0.001 0.000 2.379 202 W HA -0.138 4.522 4.660 -0.000 0.000 0.307 202 W C 1.890 178.470 176.519 0.101 0.000 1.200 202 W CA 1.162 58.507 57.345 0.000 0.000 1.297 202 W CB -0.198 29.133 29.460 -0.214 0.000 1.140 202 W HN -0.064 nan 8.180 nan 0.000 0.507 203 L N 0.265 121.720 121.223 0.386 0.000 2.042 203 L HA -0.305 4.035 4.340 0.000 0.000 0.210 203 L C 2.760 179.806 176.870 0.293 0.000 1.076 203 L CA 1.966 57.041 54.840 0.392 0.000 0.749 203 L CB -1.133 41.117 42.059 0.318 0.000 0.893 203 L HN 0.138 nan 8.230 nan 0.000 0.432 204 Q N -0.092 119.806 119.800 0.163 0.000 2.084 204 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 204 Q C 2.188 178.170 176.000 -0.029 0.000 0.978 204 Q CA 2.096 57.946 55.803 0.079 0.000 0.844 204 Q CB 0.024 28.793 28.738 0.052 0.000 0.898 204 Q HN 0.595 nan 8.270 nan 0.000 0.426 205 S N -1.809 113.838 115.700 -0.089 0.000 2.558 205 S HA -0.029 4.441 4.470 0.000 0.000 0.217 205 S C 0.668 174.985 174.600 -0.471 0.000 0.975 205 S CA 0.418 58.478 58.200 -0.233 0.000 0.912 205 S CB 0.010 63.078 63.200 -0.221 0.000 0.776 205 S HN 0.459 nan 8.310 nan 0.000 0.526 206 H N 0.012 118.826 119.070 -0.427 0.000 2.893 206 H HA 0.431 4.987 4.556 0.000 0.000 0.270 206 H C 1.869 177.069 175.328 -0.214 0.000 1.095 206 H CA -0.256 55.511 56.048 -0.469 0.000 1.186 206 H CB 0.170 29.268 29.762 -1.107 0.000 1.562 206 H HN 0.212 nan 8.280 nan 0.000 0.536 207 R N 1.130 121.566 120.500 -0.107 0.000 2.103 207 R HA -0.160 4.180 4.340 0.000 0.000 0.242 207 R C 1.049 177.161 176.300 -0.313 0.000 1.142 207 R CA 1.573 57.444 56.100 -0.383 0.000 0.960 207 R CB 0.217 30.215 30.300 -0.504 0.000 0.858 207 R HN 0.292 nan 8.270 nan 0.000 0.439 208 E N -0.089 119.985 120.200 -0.210 0.000 2.204 208 E HA -0.098 4.252 4.350 0.000 0.000 0.194 208 E C 1.744 178.282 176.600 -0.104 0.000 0.989 208 E CA 1.527 57.833 56.400 -0.156 0.000 0.824 208 E CB 0.027 29.645 29.700 -0.136 0.000 0.756 208 E HN 0.453 nan 8.360 nan 0.000 0.477 209 S N -0.590 115.061 115.700 -0.082 0.000 2.556 209 S HA 0.180 4.650 4.470 0.000 0.000 0.216 209 S C 0.872 175.500 174.600 0.047 0.000 0.970 209 S CA -0.279 57.906 58.200 -0.024 0.000 0.912 209 S CB 0.113 63.292 63.200 -0.035 0.000 0.790 209 S HN -0.023 nan 8.310 nan 0.000 0.504 210 L N 2.254 123.518 121.223 0.068 0.000 2.322 210 L HA 0.528 4.868 4.340 0.000 0.000 0.279 210 L C -2.601 174.331 176.870 0.102 0.000 1.036 210 L CA -2.690 52.246 54.840 0.160 0.000 0.807 210 L CB 1.128 43.384 42.059 0.328 0.000 1.226 210 L HN -0.051 nan 8.230 nan 0.000 0.433 211 P HA 0.074 nan 4.420 nan 0.000 0.264 211 P C -2.174 175.191 177.300 0.108 0.000 1.193 211 P CA -0.956 62.191 63.100 0.079 0.000 0.763 211 P CB 0.192 31.933 31.700 0.069 0.000 0.810 212 P HA -0.212 nan 4.420 nan 0.000 0.216 212 P C 1.463 178.853 177.300 0.150 0.000 1.150 212 P CA 1.237 64.414 63.100 0.129 0.000 0.843 212 P CB 0.031 31.770 31.700 0.066 0.000 0.787 213 E N -0.280 119.966 120.200 0.076 0.000 2.085 213 E HA -0.269 4.081 4.350 0.000 0.000 0.194 213 E C 2.025 178.617 176.600 -0.014 0.000 0.994 213 E CA 1.385 57.805 56.400 0.033 0.000 0.801 213 E CB -0.105 29.602 29.700 0.012 0.000 0.743 213 E HN 0.111 nan 8.360 nan 0.000 0.453 214 Q N -0.272 119.515 119.800 -0.022 0.000 2.123 214 Q HA -0.108 4.232 4.340 0.000 0.000 0.199 214 Q C 1.899 177.757 176.000 -0.236 0.000 0.966 214 Q CA 1.092 56.782 55.803 -0.189 0.000 0.845 214 Q CB -0.578 28.081 28.738 -0.133 0.000 0.907 214 Q HN 0.276 nan 8.270 nan 0.000 0.439 215 F N 1.184 121.101 119.950 -0.055 0.000 2.126 215 F HA -0.175 4.352 4.527 0.000 0.000 0.299 215 F C 1.681 177.538 175.800 0.095 0.000 1.096 215 F CA 1.963 60.030 58.000 0.111 0.000 1.255 215 F CB -0.030 39.048 39.000 0.131 0.000 0.997 215 F HN 0.187 nan 8.300 nan 0.000 0.479 216 E N -0.025 120.209 120.200 0.058 0.000 2.110 216 E HA -0.222 4.128 4.350 0.000 0.000 0.193 216 E C 2.173 178.724 176.600 -0.082 0.000 0.988 216 E CA 1.277 57.668 56.400 -0.016 0.000 0.804 216 E CB -0.159 29.568 29.700 0.044 0.000 0.745 216 E HN 0.431 nan 8.360 nan 0.000 0.458 217 K N -0.016 120.303 120.400 -0.134 0.000 2.057 217 K HA -0.162 4.158 4.320 0.000 0.000 0.207 217 K C 1.994 178.570 176.600 -0.039 0.000 1.049 217 K CA 1.233 57.432 56.287 -0.147 0.000 0.931 217 K CB -0.124 32.219 32.500 -0.263 0.000 0.714 217 K HN 0.151 nan 8.250 nan 0.000 0.440 218 Y N 1.500 121.784 120.300 -0.027 0.000 2.200 218 Y HA -0.143 4.407 4.550 0.000 0.000 0.290 218 Y C 2.319 178.243 175.900 0.039 0.000 1.137 218 Y CA 0.814 58.950 58.100 0.060 0.000 1.163 218 Y CB -0.657 37.849 38.460 0.077 0.000 0.988 218 Y HN 0.133 nan 8.280 nan 0.000 0.518 219 Q N 0.044 119.844 119.800 0.000 0.000 2.084 219 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 219 Q C 2.036 178.053 176.000 0.028 0.000 0.978 219 Q CA 1.736 57.524 55.803 -0.025 0.000 0.844 219 Q CB -0.199 28.454 28.738 -0.141 0.000 0.898 219 Q HN 0.587 nan 8.270 nan 0.000 0.426 220 E N 0.544 120.742 120.200 -0.004 0.000 2.110 220 E HA -0.224 4.126 4.350 0.000 0.000 0.193 220 E C 2.081 178.652 176.600 -0.048 0.000 0.988 220 E CA 0.979 57.364 56.400 -0.025 0.000 0.804 220 E CB 0.008 29.688 29.700 -0.034 0.000 0.745 220 E HN 0.374 nan 8.360 nan 0.000 0.458 221 Q N -0.155 119.631 119.800 -0.023 0.000 2.061 221 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 221 Q C 2.299 178.125 176.000 -0.290 0.000 0.984 221 Q CA 1.555 57.301 55.803 -0.095 0.000 0.846 221 Q CB -0.330 28.425 28.738 0.030 0.000 0.902 221 Q HN 0.464 nan 8.270 nan 0.000 0.421 222 H N 0.077 118.854 119.070 -0.489 0.000 2.352 222 H HA -0.102 4.454 4.556 0.000 0.000 0.299 222 H C 1.891 177.073 175.328 -0.244 0.000 1.097 222 H CA 1.720 57.455 56.048 -0.521 0.000 1.311 222 H CB 0.295 29.875 29.762 -0.304 0.000 1.377 222 H HN 0.158 nan 8.280 nan 0.000 0.504 223 S N -0.015 115.550 115.700 -0.225 0.000 2.356 223 S HA -0.114 4.356 4.470 0.000 0.000 0.223 223 S C 2.484 176.960 174.600 -0.207 0.000 1.032 223 S CA 1.135 59.204 58.200 -0.218 0.000 1.005 223 S CB -0.378 62.769 63.200 -0.089 0.000 0.867 223 S HN 0.225 nan 8.310 nan 0.000 0.449 224 V N 2.187 122.002 119.914 -0.166 0.000 2.287 224 V HA -0.231 3.889 4.120 0.000 0.000 0.248 224 V C 2.246 178.248 176.094 -0.152 0.000 1.053 224 V CA 1.884 64.102 62.300 -0.137 0.000 1.027 224 V CB -0.676 31.084 31.823 -0.104 0.000 0.646 224 V HN 0.463 nan 8.190 nan 0.000 0.447 225 M N -1.207 118.278 119.600 -0.191 0.000 2.117 225 M HA -0.199 4.281 4.480 0.000 0.000 0.262 225 M C 2.404 178.608 176.300 -0.161 0.000 1.065 225 M CA 1.844 57.046 55.300 -0.164 0.000 1.114 225 M CB -0.782 31.695 32.600 -0.206 0.000 1.361 225 M HN 0.388 nan 8.290 nan 0.000 0.408 226 C N 0.727 119.870 119.300 -0.261 0.000 2.413 226 C HA -0.166 4.294 4.460 0.000 0.000 0.276 226 C C 2.646 177.561 174.990 -0.124 0.000 1.236 226 C CA 1.065 59.957 59.018 -0.210 0.000 1.735 226 C CB -0.913 26.636 27.740 -0.319 0.000 2.031 226 C HN 0.502 nan 8.230 nan 0.000 0.474 227 K N 0.424 120.741 120.400 -0.139 0.000 2.063 227 K HA -0.111 4.209 4.320 0.000 0.000 0.208 227 K C 1.711 178.225 176.600 -0.143 0.000 1.048 227 K CA 1.373 57.588 56.287 -0.121 0.000 0.928 227 K CB -0.254 32.174 32.500 -0.120 0.000 0.713 227 K HN 0.532 nan 8.250 nan 0.000 0.442 228 I N 0.705 121.180 120.570 -0.158 0.000 2.179 228 I HA -0.358 3.812 4.170 0.000 0.000 0.242 228 I C 2.439 178.427 176.117 -0.215 0.000 1.088 228 I CA 0.990 62.139 61.300 -0.252 0.000 1.357 228 I CB -0.468 37.418 38.000 -0.191 0.000 1.051 228 I HN 0.243 nan 8.210 nan 0.000 0.409 229 C N 0.812 120.135 119.300 0.038 0.000 2.413 229 C HA -0.160 4.300 4.460 0.000 0.000 0.277 229 C C 2.666 177.750 174.990 0.156 0.000 1.265 229 C CA 0.930 60.123 59.018 0.292 0.000 1.752 229 C CB -1.178 26.734 27.740 0.286 0.000 1.998 229 C HN 0.507 nan 8.230 nan 0.000 0.489 230 E N 0.079 120.294 120.200 0.024 0.000 2.110 230 E HA -0.205 4.145 4.350 0.000 0.000 0.193 230 E C 2.423 178.993 176.600 -0.049 0.000 0.988 230 E CA 0.911 57.306 56.400 -0.008 0.000 0.804 230 E CB -0.174 29.507 29.700 -0.032 0.000 0.745 230 E HN 0.614 nan 8.360 nan 0.000 0.458 231 Q N 0.004 119.728 119.800 -0.127 0.000 2.020 231 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 231 Q C 2.159 178.104 176.000 -0.091 0.000 0.982 231 Q CA 1.270 56.974 55.803 -0.164 0.000 0.838 231 Q CB -0.428 28.137 28.738 -0.288 0.000 0.899 231 Q HN 0.293 nan 8.270 nan 0.000 0.423 232 F N 1.498 121.403 119.950 -0.076 0.000 2.095 232 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 232 F C 2.222 177.852 175.800 -0.284 0.000 1.104 232 F CA 1.222 59.108 58.000 -0.189 0.000 1.232 232 F CB -0.678 38.161 39.000 -0.268 0.000 0.987 232 F HN 0.205 nan 8.300 nan 0.000 0.475 233 E N -0.484 119.676 120.200 -0.067 0.000 2.347 233 E HA -0.049 4.301 4.350 0.000 0.000 0.196 233 E C 2.113 178.687 176.600 -0.044 0.000 1.008 233 E CA 0.698 57.036 56.400 -0.102 0.000 0.852 233 E CB -0.229 29.453 29.700 -0.029 0.000 0.783 233 E HN 0.338 nan 8.360 nan 0.000 0.505 234 A N 1.086 123.891 122.820 -0.024 0.000 2.169 234 A HA -0.032 4.288 4.320 0.000 0.000 0.212 234 A C 0.630 178.208 177.584 -0.010 0.000 1.153 234 A CA 0.003 52.030 52.037 -0.016 0.000 0.756 234 A CB -0.004 18.985 19.000 -0.018 0.000 0.813 234 A HN 0.106 nan 8.150 nan 0.000 0.471 235 E N 1.228 121.427 120.200 -0.002 0.000 2.502 235 E HA 0.241 4.591 4.350 0.000 0.000 0.261 235 E C 0.198 176.793 176.600 -0.008 0.000 0.974 235 E CA 0.800 57.204 56.400 0.006 0.000 0.936 235 E CB 0.358 30.072 29.700 0.024 0.000 0.926 235 E HN 0.504 nan 8.360 nan 0.000 0.459 236 T N -0.682 113.871 114.554 -0.002 0.000 2.906 236 T HA 0.358 4.708 4.350 0.000 0.000 0.295 236 T C -2.140 172.558 174.700 -0.003 0.000 1.075 236 T CA -1.823 60.273 62.100 -0.006 0.000 1.005 236 T CB 1.836 70.702 68.868 -0.004 0.000 1.136 236 T HN 0.149 nan 8.240 nan 0.000 0.498 237 P HA 0.071 nan 4.420 nan 0.000 0.230 237 P C 0.907 178.206 177.300 -0.002 0.000 1.158 237 P CA 0.657 63.754 63.100 -0.005 0.000 0.769 237 P CB 0.057 31.753 31.700 -0.006 0.000 0.807 238 T N -0.485 114.069 114.554 -0.001 0.000 3.176 238 T HA 0.110 4.460 4.350 0.000 0.000 0.263 238 T C 0.068 174.768 174.700 0.001 0.000 1.021 238 T CA -0.387 61.713 62.100 -0.000 0.000 0.905 238 T CB -0.683 68.184 68.868 -0.001 0.000 1.057 238 T HN -0.123 nan 8.240 nan 0.000 0.558 239 D N 2.635 123.037 120.400 0.003 0.000 2.389 239 D HA 0.184 4.824 4.640 0.000 0.000 0.247 239 D C 0.701 177.006 176.300 0.007 0.000 1.128 239 D CA 0.214 54.218 54.000 0.006 0.000 0.884 239 D CB 1.423 42.230 40.800 0.011 0.000 1.194 239 D HN 0.492 nan 8.370 nan 0.000 0.441 240 S N 1.520 117.224 115.700 0.007 0.000 2.596 240 S HA 0.004 4.474 4.470 0.000 0.000 0.260 240 S C 1.234 175.840 174.600 0.010 0.000 1.336 240 S CA -0.453 57.751 58.200 0.007 0.000 0.993 240 S CB 1.141 64.344 63.200 0.006 0.000 0.923 240 S HN 0.447 nan 8.310 nan 0.000 0.567 241 E N 0.434 120.639 120.200 0.008 0.000 2.110 241 E HA -0.109 4.241 4.350 0.000 0.000 0.193 241 E C 2.194 178.804 176.600 0.018 0.000 0.988 241 E CA 1.897 58.303 56.400 0.010 0.000 0.804 241 E CB -0.546 29.157 29.700 0.006 0.000 0.745 241 E HN 0.925 nan 8.360 nan 0.000 0.458 242 T N -3.156 111.408 114.554 0.016 0.000 2.857 242 T HA -0.083 4.267 4.350 0.000 0.000 0.266 242 T C 1.978 176.693 174.700 0.024 0.000 1.048 242 T CA 1.467 63.579 62.100 0.020 0.000 1.139 242 T CB -0.656 68.220 68.868 0.014 0.000 0.874 242 T HN -0.006 nan 8.240 nan 0.000 0.455 243 T N 2.318 116.883 114.554 0.019 0.000 2.720 243 T HA -0.127 4.223 4.350 0.000 0.000 0.268 243 T C 2.158 176.879 174.700 0.035 0.000 1.037 243 T CA 1.660 63.772 62.100 0.020 0.000 1.144 243 T CB -0.390 68.486 68.868 0.013 0.000 0.864 243 T HN 0.547 nan 8.240 nan 0.000 0.444 244 Q N 0.518 120.342 119.800 0.041 0.000 2.119 244 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 244 Q C 2.412 178.471 176.000 0.099 0.000 0.972 244 Q CA 1.139 56.978 55.803 0.061 0.000 0.847 244 Q CB -0.101 28.662 28.738 0.042 0.000 0.903 244 Q HN 0.466 nan 8.270 nan 0.000 0.433 245 K N 0.429 120.881 120.400 0.087 0.000 2.057 245 K HA -0.073 4.247 4.320 0.000 0.000 0.206 245 K C 2.131 178.816 176.600 0.143 0.000 1.050 245 K CA 1.078 57.444 56.287 0.132 0.000 0.935 245 K CB -0.156 32.396 32.500 0.087 0.000 0.715 245 K HN 0.124 nan 8.250 nan 0.000 0.439 246 A N 1.579 124.444 122.820 0.075 0.000 1.902 246 A HA -0.207 4.113 4.320 0.000 0.000 0.217 246 A C 2.109 179.706 177.584 0.021 0.000 1.181 246 A CA 1.650 53.708 52.037 0.036 0.000 0.623 246 A CB -0.464 18.544 19.000 0.014 0.000 0.818 246 A HN 0.237 nan 8.150 nan 0.000 0.443 247 R N -1.619 118.907 120.500 0.043 0.000 2.075 247 R HA -0.128 4.212 4.340 0.000 0.000 0.232 247 R C 1.941 178.259 176.300 0.031 0.000 1.126 247 R CA 1.732 57.842 56.100 0.018 0.000 0.963 247 R CB -0.476 29.844 30.300 0.033 0.000 0.858 247 R HN 0.499 nan 8.270 nan 0.000 0.435 248 F N 1.828 121.774 119.950 -0.007 0.000 2.126 248 F HA -0.140 4.387 4.527 0.000 0.000 0.299 248 F C 1.641 177.434 175.800 -0.011 0.000 1.096 248 F CA 1.876 59.880 58.000 0.007 0.000 1.255 248 F CB -0.201 38.815 39.000 0.028 0.000 0.997 248 F HN 0.090 nan 8.300 nan 0.000 0.479 249 E N -0.290 119.735 120.200 -0.291 0.000 2.110 249 E HA -0.260 4.090 4.350 0.000 0.000 0.193 249 E C 2.105 178.526 176.600 -0.298 0.000 0.988 249 E CA 1.485 57.666 56.400 -0.365 0.000 0.804 249 E CB -0.331 29.299 29.700 -0.117 0.000 0.745 249 E HN 0.424 nan 8.360 nan 0.000 0.458 250 M N 0.545 120.025 119.600 -0.201 0.000 2.108 250 M HA -0.154 4.326 4.480 0.000 0.000 0.261 250 M C 2.049 178.218 176.300 -0.218 0.000 1.066 250 M CA 1.418 56.612 55.300 -0.177 0.000 1.107 250 M CB -0.173 32.346 32.600 -0.134 0.000 1.356 250 M HN -0.047 nan 8.290 nan 0.000 0.406 251 V N 0.046 119.804 119.914 -0.262 0.000 2.358 251 V HA -0.229 3.891 4.120 0.000 0.000 0.246 251 V C 2.377 178.324 176.094 -0.245 0.000 1.047 251 V CA 1.688 63.828 62.300 -0.266 0.000 1.035 251 V CB -0.998 30.673 31.823 -0.253 0.000 0.658 251 V HN 0.596 nan 8.190 nan 0.000 0.452 252 L N 0.667 121.653 121.223 -0.395 0.000 2.012 252 L HA -0.194 4.146 4.340 0.000 0.000 0.210 252 L C 2.158 178.899 176.870 -0.215 0.000 1.073 252 L CA 2.502 57.132 54.840 -0.351 0.000 0.748 252 L CB -0.924 40.773 42.059 -0.604 0.000 0.891 252 L HN 0.387 nan 8.230 nan 0.000 0.431 253 D N -0.580 119.689 120.400 -0.219 0.000 2.106 253 D HA -0.237 4.403 4.640 0.000 0.000 0.191 253 D C 2.224 178.445 176.300 -0.131 0.000 0.997 253 D CA 2.004 55.911 54.000 -0.154 0.000 0.834 253 D CB -0.266 40.448 40.800 -0.143 0.000 0.956 253 D HN 0.428 nan 8.370 nan 0.000 0.448 254 L N -0.384 120.757 121.223 -0.137 0.000 2.079 254 L HA -0.182 4.158 4.340 0.000 0.000 0.210 254 L C 2.651 179.467 176.870 -0.089 0.000 1.081 254 L CA 0.763 55.533 54.840 -0.117 0.000 0.752 254 L CB -0.362 41.617 42.059 -0.133 0.000 0.896 254 L HN 0.171 nan 8.230 nan 0.000 0.433 255 M N -0.841 118.716 119.600 -0.071 0.000 2.159 255 M HA -0.219 4.261 4.480 0.000 0.000 0.263 255 M C 2.312 178.567 176.300 -0.074 0.000 1.063 255 M CA 1.578 56.877 55.300 -0.002 0.000 1.110 255 M CB -0.896 31.740 32.600 0.059 0.000 1.374 255 M HN 0.236 nan 8.290 nan 0.000 0.411 256 Q N 0.722 120.456 119.800 -0.110 0.000 2.061 256 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 256 Q C 1.965 177.853 176.000 -0.186 0.000 0.984 256 Q CA 2.141 57.851 55.803 -0.155 0.000 0.846 256 Q CB -0.411 28.256 28.738 -0.118 0.000 0.902 256 Q HN 0.581 nan 8.270 nan 0.000 0.421 257 Q N -0.972 118.743 119.800 -0.142 0.000 2.084 257 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 257 Q C 1.932 177.843 176.000 -0.149 0.000 0.978 257 Q CA 1.442 57.166 55.803 -0.131 0.000 0.844 257 Q CB -0.240 28.436 28.738 -0.103 0.000 0.898 257 Q HN 0.438 nan 8.270 nan 0.000 0.426 258 L N 0.988 122.131 121.223 -0.134 0.000 2.012 258 L HA -0.259 4.081 4.340 0.000 0.000 0.210 258 L C 2.409 179.088 176.870 -0.317 0.000 1.073 258 L CA 2.184 56.968 54.840 -0.093 0.000 0.748 258 L CB -0.734 41.380 42.059 0.093 0.000 0.891 258 L HN 0.356 nan 8.230 nan 0.000 0.431 259 Q N -0.968 118.371 119.800 -0.768 0.000 2.096 259 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 259 Q C 1.486 177.184 176.000 -0.503 0.000 0.982 259 Q CA 2.000 57.067 55.803 -1.227 0.000 0.850 259 Q CB -0.096 27.940 28.738 -1.170 0.000 0.901 259 Q HN 0.542 nan 8.270 nan 0.000 0.422 260 D N 0.262 120.476 120.400 -0.311 0.000 2.350 260 D HA -0.084 4.556 4.640 0.000 0.000 0.216 260 D C 1.477 177.695 176.300 -0.136 0.000 0.968 260 D CA 0.630 54.521 54.000 -0.181 0.000 0.894 260 D CB 0.066 40.783 40.800 -0.139 0.000 0.909 260 D HN 0.349 nan 8.370 nan 0.000 0.520 261 L N -0.288 120.854 121.223 -0.134 0.000 2.554 261 L HA 0.158 4.498 4.340 0.000 0.000 0.226 261 L C 1.444 178.263 176.870 -0.084 0.000 1.137 261 L CA 0.143 54.929 54.840 -0.091 0.000 0.863 261 L CB -0.367 41.659 42.059 -0.056 0.000 0.985 261 L HN 0.061 nan 8.230 nan 0.000 0.451 262 G N 0.267 109.026 108.800 -0.069 0.000 2.593 262 G HA2 -0.292 3.668 3.960 0.000 0.000 0.237 262 G HA3 -0.292 3.668 3.960 0.000 0.000 0.237 262 G C -0.040 174.898 174.900 0.062 0.000 1.312 262 G CA 0.012 45.100 45.100 -0.020 0.000 0.896 262 G HN 0.549 nan 8.290 nan 0.000 0.574 263 H N 1.049 120.209 119.070 0.149 0.000 2.897 263 H HA 0.400 4.956 4.556 0.000 0.000 0.347 263 H C -2.066 173.393 175.328 0.218 0.000 1.068 263 H CA -0.274 55.873 56.048 0.165 0.000 1.426 263 H CB 0.510 30.344 29.762 0.120 0.000 1.410 263 H HN 0.517 nan 8.280 nan 0.000 0.597 264 P HA 0.189 nan 4.420 nan 0.000 0.275 264 P C -2.683 174.575 177.300 -0.071 0.000 1.266 264 P CA -1.822 61.341 63.100 0.106 0.000 0.793 264 P CB -0.474 31.239 31.700 0.023 0.000 1.074 265 P HA 0.035 nan 4.420 nan 0.000 0.264 265 P C 1.067 178.040 177.300 -0.544 0.000 1.183 265 P CA 0.383 62.850 63.100 -1.055 0.000 0.763 265 P CB 0.211 30.504 31.700 -2.345 0.000 0.807 266 K N 2.258 122.492 120.400 -0.276 0.000 2.059 266 K HA -0.274 4.046 4.320 0.000 0.000 0.212 266 K C 1.743 178.219 176.600 -0.207 0.000 1.050 266 K CA 1.964 58.148 56.287 -0.171 0.000 0.927 266 K CB -0.150 32.306 32.500 -0.074 0.000 0.714 266 K HN 0.545 nan 8.250 nan 0.000 0.447 267 E N 0.427 120.478 120.200 -0.248 0.000 2.265 267 E HA -0.146 4.204 4.350 0.000 0.000 0.196 267 E C 1.305 177.728 176.600 -0.294 0.000 0.996 267 E CA 0.795 57.079 56.400 -0.193 0.000 0.832 267 E CB 0.169 29.843 29.700 -0.044 0.000 0.756 267 E HN 0.271 nan 8.360 nan 0.000 0.491 268 L N -0.511 120.423 121.223 -0.482 0.000 2.766 268 L HA 0.384 4.724 4.340 0.000 0.000 0.242 268 L C 0.823 177.533 176.870 -0.267 0.000 1.136 268 L CA -0.411 54.178 54.840 -0.418 0.000 0.933 268 L CB 0.311 41.963 42.059 -0.677 0.000 1.241 268 L HN -0.009 nan 8.230 nan 0.000 0.522 269 A N 0.317 123.000 122.820 -0.229 0.000 2.366 269 A HA 0.504 4.824 4.320 0.000 0.000 0.249 269 A C 1.389 178.911 177.584 -0.104 0.000 1.084 269 A CA 0.680 52.635 52.037 -0.136 0.000 0.794 269 A CB 0.027 18.969 19.000 -0.096 0.000 1.034 269 A HN 0.502 nan 8.150 nan 0.000 0.491 270 G N 0.014 108.760 108.800 -0.090 0.000 2.143 270 G HA2 -0.213 3.747 3.960 0.000 0.000 0.249 270 G HA3 -0.213 3.747 3.960 0.000 0.000 0.249 270 G C 0.190 175.043 174.900 -0.078 0.000 0.981 270 G CA 0.737 45.789 45.100 -0.080 0.000 0.665 270 G HN 0.816 nan 8.290 nan 0.000 0.528 271 E N -0.448 119.703 120.200 -0.082 0.000 2.498 271 E HA 0.312 4.662 4.350 0.000 0.000 0.203 271 E C 1.242 177.800 176.600 -0.070 0.000 1.013 271 E CA -0.289 56.070 56.400 -0.069 0.000 0.927 271 E CB 0.295 29.957 29.700 -0.063 0.000 1.012 271 E HN 0.432 nan 8.360 nan 0.000 0.482 272 M N 1.252 120.796 119.600 -0.093 0.000 2.291 272 M HA 0.307 4.787 4.480 0.000 0.000 0.324 272 M C -2.248 173.998 176.300 -0.090 0.000 1.148 272 M CA -2.357 52.883 55.300 -0.101 0.000 1.104 272 M CB -0.195 32.302 32.600 -0.171 0.000 1.483 272 M HN -0.254 nan 8.290 nan 0.000 0.467 273 P HA 0.113 nan 4.420 nan 0.000 0.268 273 P C -2.426 174.835 177.300 -0.064 0.000 1.208 273 P CA -0.579 62.490 63.100 -0.051 0.000 0.777 273 P CB -0.528 31.157 31.700 -0.026 0.000 0.875 274 P HA -0.030 nan 4.420 nan 0.000 0.264 274 P C 1.083 178.364 177.300 -0.031 0.000 1.179 274 P CA 1.595 64.672 63.100 -0.039 0.000 0.763 274 P CB 0.016 31.705 31.700 -0.020 0.000 0.806 275 G N 1.920 110.702 108.800 -0.030 0.000 2.268 275 G HA2 -0.268 3.692 3.960 0.000 0.000 0.240 275 G HA3 -0.268 3.692 3.960 0.000 0.000 0.240 275 G C 0.472 175.346 174.900 -0.043 0.000 1.010 275 G CA 0.176 45.277 45.100 0.002 0.000 0.618 275 G HN 0.504 nan 8.290 nan 0.000 0.516 276 L N 0.769 121.875 121.223 -0.194 0.000 3.014 276 L HA 0.369 4.709 4.340 0.000 0.000 0.263 276 L C 0.066 176.380 176.870 -0.926 0.000 1.207 276 L CA -0.331 54.210 54.840 -0.499 0.000 1.017 276 L CB 0.300 42.218 42.059 -0.234 0.000 1.360 276 L HN 0.068 nan 8.230 nan 0.000 0.560 277 N N 1.229 119.574 118.700 -0.593 0.000 2.527 277 N HA 0.303 5.043 4.740 0.000 0.000 0.236 277 N C -0.975 174.352 175.510 -0.305 0.000 0.999 277 N CA -0.124 52.662 53.050 -0.440 0.000 0.935 277 N CB 0.887 39.258 38.487 -0.194 0.000 1.132 277 N HN 0.033 nan 8.380 nan 0.000 0.511 278 F N 0.589 120.561 119.950 0.037 0.000 2.375 278 F HA 0.167 4.694 4.527 -0.000 0.000 0.362 278 F C 0.790 176.632 175.800 0.070 0.000 1.129 278 F CA -0.841 57.186 58.000 0.044 0.000 1.154 278 F CB 0.881 39.903 39.000 0.037 0.000 1.205 278 F HN 0.229 nan 8.300 nan 0.000 0.513 279 D N 5.218 125.751 120.400 0.223 0.000 2.590 279 D HA 0.528 5.168 4.640 0.000 0.000 0.280 279 D C -1.016 175.380 176.300 0.161 0.000 1.197 279 D CA 0.049 54.149 54.000 0.168 0.000 0.967 279 D CB 0.263 41.116 40.800 0.088 0.000 0.987 279 D HN 0.255 nan 8.370 nan 0.000 0.508 280 L N 0.000 121.339 121.223 0.194 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.926 54.840 0.143 0.000 0.813 280 L CB 0.000 42.114 42.059 0.091 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502