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_B DATA FIRST_RESID 171 DATA SEQUENCE ILPIMQSIMQ NLLSKDVLYP SLKEITEKYP EWLQSHRESL PPEQFEKYQE DATA SEQUENCE QHSVMCKICE QFEAETPTDS ETTQKARFEM VLDLMQQLQD LGHPPKELAG DATA SEQUENCE EMPP 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 0.000 176.101 176.117 -0.026 0.000 1.063 171 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 171 I CB 0.000 37.988 38.000 -0.021 0.000 1.214 172 L N 4.459 125.665 121.223 -0.029 0.000 2.410 172 L HA 0.668 5.008 4.340 -0.000 0.000 0.270 172 L C -2.460 174.391 176.870 -0.031 0.000 0.983 172 L CA -1.527 53.291 54.840 -0.037 0.000 0.822 172 L CB 2.013 44.040 42.059 -0.053 0.000 1.285 172 L HN 0.062 nan 8.230 nan 0.000 0.409 173 P HA 0.207 nan 4.420 nan 0.000 0.276 173 P C 1.029 178.316 177.300 -0.022 0.000 1.244 173 P CA -0.590 62.497 63.100 -0.021 0.000 0.801 173 P CB 1.318 33.008 31.700 -0.017 0.000 1.006 174 I N -1.403 119.157 120.570 -0.015 0.000 2.264 174 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 174 I C 2.194 178.305 176.117 -0.010 0.000 1.111 174 I CA 1.448 62.740 61.300 -0.012 0.000 1.382 174 I CB -0.605 37.391 38.000 -0.007 0.000 1.060 174 I HN 0.126 nan 8.210 nan 0.000 0.418 175 M N 0.295 119.890 119.600 -0.007 0.000 2.144 175 M HA -0.247 4.233 4.480 -0.000 0.000 0.260 175 M C 2.404 178.700 176.300 -0.007 0.000 1.067 175 M CA 2.085 57.384 55.300 -0.002 0.000 1.095 175 M CB -0.173 32.428 32.600 0.001 0.000 1.365 175 M HN 0.445 nan 8.290 nan 0.000 0.406 176 Q N -1.313 118.471 119.800 -0.025 0.000 2.134 176 Q HA -0.089 4.251 4.340 -0.000 0.000 0.195 176 Q C 2.191 178.143 176.000 -0.081 0.000 0.958 176 Q CA 1.657 57.427 55.803 -0.055 0.000 0.840 176 Q CB 0.017 28.712 28.738 -0.071 0.000 0.918 176 Q HN 0.599 nan 8.270 nan 0.000 0.467 177 S N 0.614 116.276 115.700 -0.063 0.000 2.383 177 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 177 S C 1.960 176.536 174.600 -0.040 0.000 1.026 177 S CA 0.704 58.866 58.200 -0.064 0.000 0.981 177 S CB -0.454 62.719 63.200 -0.045 0.000 0.818 177 S HN 0.251 nan 8.310 nan 0.000 0.472 178 I N 1.057 121.616 120.570 -0.018 0.000 2.142 178 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 178 I C 2.958 179.090 176.117 0.025 0.000 1.078 178 I CA 1.658 62.960 61.300 0.004 0.000 1.343 178 I CB -0.352 37.653 38.000 0.009 0.000 1.046 178 I HN 0.319 nan 8.210 nan 0.000 0.405 179 M N -0.103 119.517 119.600 0.033 0.000 2.082 179 M HA -0.307 4.173 4.480 -0.000 0.000 0.258 179 M C 2.430 178.805 176.300 0.126 0.000 1.069 179 M CA 2.017 57.374 55.300 0.094 0.000 1.102 179 M CB -0.432 32.239 32.600 0.117 0.000 1.336 179 M HN 0.319 nan 8.290 nan 0.000 0.404 180 Q N -0.638 119.140 119.800 -0.037 0.000 2.084 180 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 180 Q C 1.705 177.729 176.000 0.041 0.000 0.978 180 Q CA 1.786 57.523 55.803 -0.110 0.000 0.844 180 Q CB -0.328 28.225 28.738 -0.309 0.000 0.898 180 Q HN 0.530 nan 8.270 nan 0.000 0.426 181 N N 0.641 119.354 118.700 0.021 0.000 2.120 181 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 181 N C 1.609 177.156 175.510 0.062 0.000 1.024 181 N CA 0.885 53.955 53.050 0.033 0.000 0.852 181 N CB -0.092 38.402 38.487 0.012 0.000 1.003 181 N HN 0.131 nan 8.380 nan 0.000 0.424 182 L N -0.177 121.093 121.223 0.079 0.000 2.131 182 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 182 L C 1.288 178.233 176.870 0.125 0.000 1.092 182 L CA 0.740 55.631 54.840 0.085 0.000 0.759 182 L CB -0.158 41.951 42.059 0.084 0.000 0.903 182 L HN 0.287 nan 8.230 nan 0.000 0.435 183 L N -0.842 120.499 121.223 0.197 0.000 2.700 183 L HA 0.151 4.491 4.340 -0.000 0.000 0.234 183 L C 1.099 178.174 176.870 0.342 0.000 1.156 183 L CA -0.350 54.659 54.840 0.281 0.000 0.946 183 L CB -0.075 42.183 42.059 0.332 0.000 1.216 183 L HN 0.213 nan 8.230 nan 0.000 0.493 184 S N -1.029 114.786 115.700 0.193 0.000 2.614 184 S HA 0.080 4.549 4.470 -0.000 0.000 0.265 184 S C 1.096 175.623 174.600 -0.122 0.000 1.303 184 S CA -0.521 57.760 58.200 0.135 0.000 1.000 184 S CB 1.823 65.059 63.200 0.059 0.000 0.935 184 S HN 0.209 nan 8.310 nan 0.000 0.551 185 K N 0.524 120.783 120.400 -0.234 0.000 2.032 185 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 185 K C 1.119 177.538 176.600 -0.301 0.000 1.048 185 K CA 1.939 57.848 56.287 -0.630 0.000 0.927 185 K CB -0.437 31.879 32.500 -0.307 0.000 0.712 185 K HN 0.678 nan 8.250 nan 0.000 0.441 186 D N 0.052 120.372 120.400 -0.133 0.000 2.149 186 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 186 D C 1.879 178.139 176.300 -0.066 0.000 0.990 186 D CA 1.135 55.094 54.000 -0.068 0.000 0.839 186 D CB 0.056 40.835 40.800 -0.035 0.000 0.948 186 D HN 0.089 nan 8.370 nan 0.000 0.460 187 V N 0.199 120.069 119.914 -0.073 0.000 2.575 187 V HA -0.060 4.060 4.120 -0.000 0.000 0.242 187 V C 2.109 178.165 176.094 -0.063 0.000 1.045 187 V CA 0.672 62.944 62.300 -0.047 0.000 1.065 187 V CB -0.008 31.807 31.823 -0.013 0.000 0.717 187 V HN 0.088 nan 8.190 nan 0.000 0.467 188 L N -1.065 120.091 121.223 -0.111 0.000 2.221 188 L HA 0.096 4.436 4.340 -0.000 0.000 0.202 188 L C 2.252 179.047 176.870 -0.126 0.000 1.074 188 L CA 1.529 56.323 54.840 -0.076 0.000 0.795 188 L CB -0.760 41.328 42.059 0.048 0.000 0.960 188 L HN 0.402 nan 8.230 nan 0.000 0.458 189 Y N 1.322 121.323 120.300 -0.499 0.000 2.114 189 Y HA -0.208 4.342 4.550 -0.000 0.000 0.282 189 Y C -0.581 175.239 175.900 -0.133 0.000 1.165 189 Y CA 2.186 60.052 58.100 -0.389 0.000 1.148 189 Y CB -1.409 36.692 38.460 -0.599 0.000 0.972 189 Y HN 0.218 nan 8.280 nan 0.000 0.504 190 P HA -0.180 nan 4.420 nan 0.000 0.215 190 P C 1.701 178.851 177.300 -0.250 0.000 1.157 190 P CA 2.671 65.582 63.100 -0.316 0.000 0.874 190 P CB -0.058 31.559 31.700 -0.138 0.000 0.790 191 S N -0.480 115.129 115.700 -0.152 0.000 2.355 191 S HA -0.131 4.339 4.470 -0.000 0.000 0.222 191 S C 1.820 176.370 174.600 -0.084 0.000 1.031 191 S CA 0.910 59.052 58.200 -0.097 0.000 0.993 191 S CB -1.303 61.864 63.200 -0.055 0.000 0.859 191 S HN 0.032 nan 8.310 nan 0.000 0.453 192 L N 2.196 123.381 121.223 -0.063 0.000 2.042 192 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 192 L C 2.211 179.063 176.870 -0.029 0.000 1.076 192 L CA 1.866 56.712 54.840 0.009 0.000 0.749 192 L CB -0.807 41.328 42.059 0.127 0.000 0.893 192 L HN 0.134 nan 8.230 nan 0.000 0.432 193 K N 0.079 120.362 120.400 -0.195 0.000 2.026 193 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 193 K C 1.935 178.477 176.600 -0.096 0.000 1.048 193 K CA 1.865 58.024 56.287 -0.214 0.000 0.929 193 K CB -0.278 31.856 32.500 -0.611 0.000 0.713 193 K HN 0.510 nan 8.250 nan 0.000 0.439 194 E N -0.095 120.037 120.200 -0.115 0.000 2.058 194 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 194 E C 2.119 178.711 176.600 -0.013 0.000 0.997 194 E CA 1.738 58.103 56.400 -0.058 0.000 0.801 194 E CB -0.251 29.408 29.700 -0.068 0.000 0.746 194 E HN 0.344 nan 8.360 nan 0.000 0.450 195 I N 0.929 121.497 120.570 -0.003 0.000 2.202 195 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 195 I C 2.487 178.702 176.117 0.163 0.000 1.091 195 I CA 1.149 62.462 61.300 0.021 0.000 1.368 195 I CB -0.360 37.651 38.000 0.018 0.000 1.058 195 I HN 0.065 nan 8.210 nan 0.000 0.410 196 T N 0.764 115.439 114.554 0.202 0.000 2.665 196 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 196 T C 1.592 176.477 174.700 0.310 0.000 1.035 196 T CA 1.896 64.177 62.100 0.302 0.000 1.151 196 T CB -0.460 68.507 68.868 0.166 0.000 0.862 196 T HN 0.612 nan 8.240 nan 0.000 0.438 197 E N 0.987 121.290 120.200 0.171 0.000 2.502 197 E HA 0.019 4.369 4.350 -0.000 0.000 0.194 197 E C 1.757 178.416 176.600 0.097 0.000 1.062 197 E CA 0.458 56.940 56.400 0.138 0.000 0.867 197 E CB -0.112 29.645 29.700 0.094 0.000 0.888 197 E HN 0.365 nan 8.360 nan 0.000 0.510 198 K N -0.003 120.444 120.400 0.079 0.000 2.228 198 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 198 K C 1.379 178.014 176.600 0.059 0.000 1.051 198 K CA 0.812 57.118 56.287 0.031 0.000 0.960 198 K CB -0.106 32.356 32.500 -0.064 0.000 0.743 198 K HN 0.160 nan 8.250 nan 0.000 0.458 199 Y N 1.050 121.325 120.300 -0.042 0.000 2.145 199 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 199 Y C -0.854 174.999 175.900 -0.078 0.000 1.145 199 Y CA 1.541 59.593 58.100 -0.081 0.000 1.148 199 Y CB -1.032 37.326 38.460 -0.170 0.000 0.981 199 Y HN 0.110 nan 8.280 nan 0.000 0.507 200 P HA -0.231 nan 4.420 nan 0.000 0.214 200 P C 1.219 178.574 177.300 0.093 0.000 1.163 200 P CA 2.329 65.405 63.100 -0.040 0.000 0.889 200 P CB -0.110 31.556 31.700 -0.058 0.000 0.790 201 E N -1.187 119.075 120.200 0.105 0.000 2.106 201 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 201 E C 2.020 178.719 176.600 0.164 0.000 0.984 201 E CA 1.005 57.471 56.400 0.109 0.000 0.806 201 E CB -1.584 28.167 29.700 0.085 0.000 0.750 201 E HN 0.291 nan 8.360 nan 0.000 0.458 202 W N 1.134 122.468 121.300 0.058 0.000 2.355 202 W HA -0.063 4.597 4.660 -0.000 0.000 0.309 202 W C 1.790 178.456 176.519 0.245 0.000 1.206 202 W CA 1.884 59.298 57.345 0.115 0.000 1.284 202 W CB -0.230 29.168 29.460 -0.103 0.000 1.145 202 W HN 0.094 nan 8.180 nan 0.000 0.502 203 L N 0.370 121.860 121.223 0.444 0.000 2.042 203 L HA -0.311 4.029 4.340 -0.000 0.000 0.210 203 L C 2.681 179.733 176.870 0.304 0.000 1.076 203 L CA 1.801 56.905 54.840 0.440 0.000 0.749 203 L CB -1.110 41.204 42.059 0.426 0.000 0.893 203 L HN 0.114 nan 8.230 nan 0.000 0.432 204 Q N -0.414 119.490 119.800 0.174 0.000 2.061 204 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 204 Q C 2.295 178.267 176.000 -0.047 0.000 0.984 204 Q CA 2.026 57.872 55.803 0.072 0.000 0.846 204 Q CB -0.179 28.588 28.738 0.047 0.000 0.902 204 Q HN 0.604 nan 8.270 nan 0.000 0.421 205 S N -1.151 114.481 115.700 -0.114 0.000 2.603 205 S HA -0.032 4.438 4.470 -0.000 0.000 0.220 205 S C 0.791 175.057 174.600 -0.557 0.000 0.967 205 S CA 0.470 58.499 58.200 -0.286 0.000 0.920 205 S CB 0.018 63.045 63.200 -0.288 0.000 0.773 205 S HN 0.399 nan 8.310 nan 0.000 0.529 206 H N -0.053 118.782 119.070 -0.391 0.000 2.986 206 H HA 0.399 4.955 4.556 -0.000 0.000 0.267 206 H C 1.803 176.985 175.328 -0.243 0.000 1.072 206 H CA 0.133 55.915 56.048 -0.444 0.000 1.202 206 H CB 0.233 29.398 29.762 -0.996 0.000 1.535 206 H HN 0.366 nan 8.280 nan 0.000 0.522 207 R N 1.489 121.898 120.500 -0.151 0.000 2.096 207 R HA -0.142 4.198 4.340 -0.000 0.000 0.240 207 R C 1.192 177.278 176.300 -0.357 0.000 1.139 207 R CA 1.879 57.693 56.100 -0.477 0.000 0.952 207 R CB -0.005 29.903 30.300 -0.654 0.000 0.854 207 R HN 0.186 nan 8.270 nan 0.000 0.436 208 E N -0.005 120.054 120.200 -0.235 0.000 2.358 208 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 208 E C 1.789 178.324 176.600 -0.108 0.000 1.010 208 E CA 1.255 57.553 56.400 -0.169 0.000 0.856 208 E CB 0.221 29.837 29.700 -0.141 0.000 0.795 208 E HN 0.605 nan 8.360 nan 0.000 0.504 209 S N -0.306 115.342 115.700 -0.086 0.000 2.503 209 S HA 0.107 4.577 4.470 -0.000 0.000 0.217 209 S C 1.062 175.682 174.600 0.034 0.000 0.999 209 S CA -0.218 57.966 58.200 -0.026 0.000 0.914 209 S CB -0.044 63.140 63.200 -0.026 0.000 0.782 209 S HN 0.005 nan 8.310 nan 0.000 0.520 210 L N 2.666 123.923 121.223 0.057 0.000 2.350 210 L HA 0.444 4.784 4.340 -0.000 0.000 0.275 210 L C -2.456 174.469 176.870 0.091 0.000 1.099 210 L CA -2.470 52.454 54.840 0.141 0.000 0.808 210 L CB 0.215 42.447 42.059 0.289 0.000 1.149 210 L HN -0.003 nan 8.230 nan 0.000 0.442 211 P HA 0.014 nan 4.420 nan 0.000 0.262 211 P C -2.156 175.202 177.300 0.098 0.000 1.182 211 P CA -0.851 62.293 63.100 0.072 0.000 0.761 211 P CB 0.085 31.823 31.700 0.064 0.000 0.795 212 P HA -0.211 nan 4.420 nan 0.000 0.215 212 P C 1.444 178.824 177.300 0.133 0.000 1.157 212 P CA 1.363 64.531 63.100 0.113 0.000 0.868 212 P CB 0.018 31.753 31.700 0.060 0.000 0.788 213 E N -0.461 119.777 120.200 0.062 0.000 2.085 213 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 213 E C 2.183 178.764 176.600 -0.032 0.000 0.994 213 E CA 1.197 57.609 56.400 0.019 0.000 0.801 213 E CB -0.292 29.407 29.700 -0.001 0.000 0.743 213 E HN 0.007 nan 8.360 nan 0.000 0.453 214 Q N -0.149 119.624 119.800 -0.044 0.000 2.079 214 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 214 Q C 1.810 177.654 176.000 -0.259 0.000 0.974 214 Q CA 1.709 57.384 55.803 -0.213 0.000 0.840 214 Q CB -0.576 28.076 28.738 -0.143 0.000 0.898 214 Q HN 0.443 nan 8.270 nan 0.000 0.430 215 F N 1.163 121.067 119.950 -0.076 0.000 2.095 215 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 215 F C 1.759 177.613 175.800 0.090 0.000 1.104 215 F CA 2.090 60.147 58.000 0.095 0.000 1.232 215 F CB -0.156 38.914 39.000 0.117 0.000 0.987 215 F HN 0.193 nan 8.300 nan 0.000 0.475 216 E N 0.177 120.385 120.200 0.012 0.000 2.085 216 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 216 E C 2.187 178.713 176.600 -0.123 0.000 0.994 216 E CA 1.534 57.890 56.400 -0.073 0.000 0.801 216 E CB -0.170 29.544 29.700 0.023 0.000 0.743 216 E HN 0.461 nan 8.360 nan 0.000 0.453 217 K N 0.057 120.372 120.400 -0.141 0.000 2.032 217 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 217 K C 2.113 178.690 176.600 -0.040 0.000 1.048 217 K CA 1.459 57.662 56.287 -0.140 0.000 0.927 217 K CB -0.264 32.094 32.500 -0.237 0.000 0.712 217 K HN 0.163 nan 8.250 nan 0.000 0.441 218 Y N 1.798 122.079 120.300 -0.033 0.000 2.181 218 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 218 Y C 2.385 178.249 175.900 -0.061 0.000 1.146 218 Y CA 0.877 59.008 58.100 0.051 0.000 1.164 218 Y CB -0.805 37.776 38.460 0.202 0.000 0.982 218 Y HN 0.172 nan 8.280 nan 0.000 0.515 219 Q N 0.057 119.807 119.800 -0.084 0.000 2.061 219 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 219 Q C 2.053 178.006 176.000 -0.079 0.000 0.984 219 Q CA 1.849 57.572 55.803 -0.134 0.000 0.846 219 Q CB -0.258 28.328 28.738 -0.253 0.000 0.902 219 Q HN 0.601 nan 8.270 nan 0.000 0.421 220 E N 0.575 120.725 120.200 -0.084 0.000 2.110 220 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 220 E C 2.081 178.610 176.600 -0.119 0.000 0.988 220 E CA 0.917 57.266 56.400 -0.086 0.000 0.804 220 E CB -0.015 29.644 29.700 -0.069 0.000 0.745 220 E HN 0.395 nan 8.360 nan 0.000 0.458 221 Q N -0.134 119.597 119.800 -0.115 0.000 2.050 221 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 221 Q C 2.299 178.056 176.000 -0.404 0.000 0.980 221 Q CA 1.430 57.123 55.803 -0.184 0.000 0.840 221 Q CB -0.299 28.402 28.738 -0.061 0.000 0.898 221 Q HN 0.474 nan 8.270 nan 0.000 0.424 222 H N -0.069 118.569 119.070 -0.719 0.000 2.353 222 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 222 H C 2.262 177.394 175.328 -0.326 0.000 1.090 222 H CA 1.583 57.177 56.048 -0.757 0.000 1.327 222 H CB 0.145 29.530 29.762 -0.629 0.000 1.383 222 H HN 0.198 nan 8.280 nan 0.000 0.508 223 S N -0.193 115.277 115.700 -0.382 0.000 2.365 223 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 223 S C 2.365 176.807 174.600 -0.263 0.000 1.039 223 S CA 1.639 59.649 58.200 -0.317 0.000 1.033 223 S CB -0.609 62.495 63.200 -0.160 0.000 0.887 223 S HN 0.301 nan 8.310 nan 0.000 0.447 224 V N 2.009 121.796 119.914 -0.212 0.000 2.295 224 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 224 V C 2.520 178.517 176.094 -0.160 0.000 1.049 224 V CA 2.263 64.466 62.300 -0.161 0.000 1.024 224 V CB -0.669 31.079 31.823 -0.125 0.000 0.648 224 V HN 0.534 nan 8.190 nan 0.000 0.447 225 M N -1.106 118.383 119.600 -0.185 0.000 2.149 225 M HA -0.223 4.257 4.480 -0.000 0.000 0.261 225 M C 2.384 178.616 176.300 -0.113 0.000 1.064 225 M CA 1.779 57.007 55.300 -0.121 0.000 1.102 225 M CB -0.773 31.764 32.600 -0.105 0.000 1.369 225 M HN 0.412 nan 8.290 nan 0.000 0.408 226 C N 0.666 119.830 119.300 -0.227 0.000 2.413 226 C HA -0.146 4.314 4.460 -0.000 0.000 0.276 226 C C 2.627 177.555 174.990 -0.103 0.000 1.248 226 C CA 0.978 59.889 59.018 -0.179 0.000 1.742 226 C CB -0.886 26.673 27.740 -0.303 0.000 2.017 226 C HN 0.500 nan 8.230 nan 0.000 0.481 227 K N 0.504 120.828 120.400 -0.128 0.000 2.097 227 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 227 K C 1.724 178.248 176.600 -0.128 0.000 1.049 227 K CA 1.273 57.491 56.287 -0.114 0.000 0.933 227 K CB -0.247 32.181 32.500 -0.120 0.000 0.717 227 K HN 0.528 nan 8.250 nan 0.000 0.442 228 I N 0.823 121.315 120.570 -0.131 0.000 2.179 228 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 228 I C 2.499 178.537 176.117 -0.132 0.000 1.088 228 I CA 0.938 62.117 61.300 -0.201 0.000 1.357 228 I CB -0.473 37.448 38.000 -0.131 0.000 1.051 228 I HN 0.219 nan 8.210 nan 0.000 0.409 229 C N 0.581 119.939 119.300 0.096 0.000 2.401 229 C HA -0.216 4.244 4.460 -0.000 0.000 0.276 229 C C 2.828 177.902 174.990 0.141 0.000 1.233 229 C CA 1.379 60.580 59.018 0.304 0.000 1.753 229 C CB -1.088 26.832 27.740 0.301 0.000 2.029 229 C HN 0.547 nan 8.230 nan 0.000 0.478 230 E N 0.062 120.279 120.200 0.027 0.000 2.085 230 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 230 E C 2.207 178.770 176.600 -0.062 0.000 0.994 230 E CA 1.189 57.580 56.400 -0.014 0.000 0.801 230 E CB -0.115 29.565 29.700 -0.034 0.000 0.743 230 E HN 0.566 nan 8.360 nan 0.000 0.453 231 Q N -0.187 119.534 119.800 -0.133 0.000 2.050 231 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 231 Q C 2.120 178.034 176.000 -0.143 0.000 0.980 231 Q CA 1.262 56.954 55.803 -0.186 0.000 0.840 231 Q CB -0.528 28.023 28.738 -0.312 0.000 0.898 231 Q HN 0.357 nan 8.270 nan 0.000 0.424 232 F N 1.429 121.300 119.950 -0.130 0.000 2.171 232 F HA -0.141 4.386 4.527 0.000 0.000 0.300 232 F C 2.224 177.802 175.800 -0.369 0.000 1.090 232 F CA 1.107 58.952 58.000 -0.260 0.000 1.293 232 F CB -0.517 38.258 39.000 -0.374 0.000 1.013 232 F HN 0.204 nan 8.300 nan 0.000 0.486 233 E N -0.347 119.765 120.200 -0.148 0.000 2.204 233 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 233 E C 2.262 178.821 176.600 -0.068 0.000 0.989 233 E CA 0.876 57.190 56.400 -0.144 0.000 0.824 233 E CB -0.262 29.404 29.700 -0.057 0.000 0.756 233 E HN 0.352 nan 8.360 nan 0.000 0.477 234 A N 1.174 123.965 122.820 -0.048 0.000 2.072 234 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 234 A C 1.135 178.705 177.584 -0.022 0.000 1.156 234 A CA 0.052 52.070 52.037 -0.032 0.000 0.701 234 A CB -0.097 18.882 19.000 -0.034 0.000 0.816 234 A HN 0.159 nan 8.150 nan 0.000 0.458 235 E N 1.130 121.321 120.200 -0.015 0.000 2.414 235 E HA 0.231 4.581 4.350 -0.000 0.000 0.263 235 E C -0.002 176.594 176.600 -0.006 0.000 1.000 235 E CA 0.527 56.931 56.400 0.006 0.000 0.914 235 E CB 0.417 30.147 29.700 0.049 0.000 0.948 235 E HN 0.427 nan 8.360 nan 0.000 0.444 236 T N 1.132 115.687 114.554 0.001 0.000 2.916 236 T HA 0.410 4.760 4.350 -0.000 0.000 0.292 236 T C -2.157 172.545 174.700 0.003 0.000 1.064 236 T CA -1.784 60.315 62.100 -0.002 0.000 1.011 236 T CB 1.621 70.488 68.868 -0.002 0.000 1.152 236 T HN 0.202 nan 8.240 nan 0.000 0.510 237 P HA 0.011 nan 4.420 nan 0.000 0.220 237 P C 1.283 178.584 177.300 0.003 0.000 1.148 237 P CA 1.085 64.186 63.100 0.002 0.000 0.803 237 P CB -0.146 31.554 31.700 0.000 0.000 0.782 238 T N -4.825 109.730 114.554 0.002 0.000 3.188 238 T HA 0.092 4.442 4.350 -0.000 0.000 0.250 238 T C 0.357 175.058 174.700 0.003 0.000 1.077 238 T CA -0.392 61.709 62.100 0.002 0.000 0.967 238 T CB -0.787 68.081 68.868 0.001 0.000 1.006 238 T HN -0.103 nan 8.240 nan 0.000 0.552 239 D N 3.555 123.958 120.400 0.006 0.000 2.472 239 D HA 0.187 4.827 4.640 -0.000 0.000 0.237 239 D C 0.819 177.123 176.300 0.007 0.000 1.141 239 D CA 0.269 54.273 54.000 0.007 0.000 0.875 239 D CB 1.131 41.938 40.800 0.013 0.000 1.192 239 D HN 0.555 nan 8.370 nan 0.000 0.450 240 S N 1.002 116.705 115.700 0.006 0.000 2.608 240 S HA 0.040 4.510 4.470 -0.000 0.000 0.261 240 S C 1.199 175.803 174.600 0.007 0.000 1.314 240 S CA -0.538 57.665 58.200 0.005 0.000 0.992 240 S CB 1.308 64.510 63.200 0.003 0.000 0.935 240 S HN 0.547 nan 8.310 nan 0.000 0.564 241 E N 0.489 120.691 120.200 0.003 0.000 2.077 241 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 241 E C 1.764 178.368 176.600 0.008 0.000 0.989 241 E CA 1.664 58.065 56.400 0.002 0.000 0.800 241 E CB -0.519 29.179 29.700 -0.004 0.000 0.746 241 E HN 0.837 nan 8.360 nan 0.000 0.452 242 T N -0.187 114.372 114.554 0.008 0.000 2.720 242 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 242 T C 1.871 176.581 174.700 0.017 0.000 1.037 242 T CA 1.732 63.839 62.100 0.011 0.000 1.144 242 T CB -0.423 68.449 68.868 0.007 0.000 0.864 242 T HN 0.210 nan 8.240 nan 0.000 0.444 243 T N 2.000 116.563 114.554 0.015 0.000 2.777 243 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 243 T C 2.190 176.908 174.700 0.031 0.000 1.040 243 T CA 1.007 63.117 62.100 0.017 0.000 1.141 243 T CB -0.231 68.643 68.868 0.011 0.000 0.868 243 T HN 0.471 nan 8.240 nan 0.000 0.444 244 Q N 0.566 120.387 119.800 0.035 0.000 2.124 244 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 244 Q C 2.370 178.424 176.000 0.091 0.000 0.977 244 Q CA 1.244 57.081 55.803 0.056 0.000 0.850 244 Q CB -0.098 28.662 28.738 0.036 0.000 0.901 244 Q HN 0.427 nan 8.270 nan 0.000 0.429 245 K N 0.301 120.744 120.400 0.071 0.000 2.025 245 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 245 K C 2.116 178.801 176.600 0.141 0.000 1.049 245 K CA 1.052 57.403 56.287 0.107 0.000 0.933 245 K CB -0.146 32.390 32.500 0.059 0.000 0.714 245 K HN 0.133 nan 8.250 nan 0.000 0.438 246 A N 1.352 124.217 122.820 0.075 0.000 1.902 246 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 246 A C 2.086 179.687 177.584 0.028 0.000 1.181 246 A CA 1.537 53.600 52.037 0.043 0.000 0.623 246 A CB -0.459 18.551 19.000 0.017 0.000 0.818 246 A HN 0.209 nan 8.150 nan 0.000 0.443 247 R N -1.775 118.748 120.500 0.038 0.000 2.081 247 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 247 R C 1.992 178.296 176.300 0.007 0.000 1.131 247 R CA 1.722 57.823 56.100 0.001 0.000 0.960 247 R CB -0.436 29.871 30.300 0.011 0.000 0.856 247 R HN 0.558 nan 8.270 nan 0.000 0.436 248 F N 1.954 121.888 119.950 -0.028 0.000 2.095 248 F HA -0.203 4.324 4.527 0.000 0.000 0.298 248 F C 1.758 177.540 175.800 -0.029 0.000 1.104 248 F CA 1.905 59.897 58.000 -0.014 0.000 1.232 248 F CB -0.144 38.864 39.000 0.012 0.000 0.987 248 F HN 0.074 nan 8.300 nan 0.000 0.475 249 E N 0.013 120.158 120.200 -0.091 0.000 2.058 249 E HA -0.304 4.046 4.350 -0.000 0.000 0.194 249 E C 2.189 178.656 176.600 -0.221 0.000 0.997 249 E CA 1.790 58.083 56.400 -0.179 0.000 0.801 249 E CB -0.393 29.298 29.700 -0.015 0.000 0.746 249 E HN 0.483 nan 8.360 nan 0.000 0.450 250 M N 0.486 119.990 119.600 -0.162 0.000 2.080 250 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 250 M C 2.229 178.397 176.300 -0.219 0.000 1.068 250 M CA 1.322 56.525 55.300 -0.161 0.000 1.109 250 M CB 0.016 32.537 32.600 -0.133 0.000 1.342 250 M HN -0.046 nan 8.290 nan 0.000 0.405 251 V N -0.079 119.666 119.914 -0.282 0.000 2.358 251 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 251 V C 2.261 178.175 176.094 -0.300 0.000 1.047 251 V CA 1.592 63.701 62.300 -0.319 0.000 1.035 251 V CB -0.849 30.749 31.823 -0.376 0.000 0.658 251 V HN 0.523 nan 8.190 nan 0.000 0.452 252 L N 0.638 121.602 121.223 -0.431 0.000 2.042 252 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 252 L C 2.034 178.771 176.870 -0.223 0.000 1.076 252 L CA 2.430 57.041 54.840 -0.382 0.000 0.749 252 L CB -0.878 40.836 42.059 -0.575 0.000 0.893 252 L HN 0.384 nan 8.230 nan 0.000 0.432 253 D N -1.004 119.272 120.400 -0.205 0.000 2.104 253 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 253 D C 2.243 178.472 176.300 -0.119 0.000 0.994 253 D CA 1.582 55.500 54.000 -0.137 0.000 0.830 253 D CB -0.115 40.611 40.800 -0.122 0.000 0.959 253 D HN 0.394 nan 8.370 nan 0.000 0.452 254 L N -0.292 120.849 121.223 -0.136 0.000 2.083 254 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 254 L C 2.452 179.264 176.870 -0.098 0.000 1.083 254 L CA 0.634 55.402 54.840 -0.119 0.000 0.752 254 L CB -0.325 41.650 42.059 -0.140 0.000 0.899 254 L HN 0.200 nan 8.230 nan 0.000 0.433 255 M N -0.829 118.711 119.600 -0.101 0.000 2.213 255 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 255 M C 2.205 178.474 176.300 -0.052 0.000 1.062 255 M CA 1.683 56.945 55.300 -0.064 0.000 1.105 255 M CB -0.843 31.724 32.600 -0.054 0.000 1.385 255 M HN 0.362 nan 8.290 nan 0.000 0.417 256 Q N -0.267 119.495 119.800 -0.064 0.000 2.123 256 Q HA -0.155 4.185 4.340 -0.000 0.000 0.199 256 Q C 2.061 178.034 176.000 -0.045 0.000 0.966 256 Q CA 1.094 56.868 55.803 -0.049 0.000 0.845 256 Q CB -0.117 28.589 28.738 -0.053 0.000 0.907 256 Q HN 0.604 nan 8.270 nan 0.000 0.439 257 Q N 0.455 120.222 119.800 -0.055 0.000 2.124 257 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 257 Q C 2.163 178.135 176.000 -0.047 0.000 0.977 257 Q CA 0.937 56.708 55.803 -0.053 0.000 0.850 257 Q CB -0.126 28.574 28.738 -0.064 0.000 0.901 257 Q HN 0.389 nan 8.270 nan 0.000 0.429 258 L N 0.648 121.844 121.223 -0.046 0.000 1.994 258 L HA -0.281 4.059 4.340 -0.000 0.000 0.208 258 L C 2.642 179.503 176.870 -0.014 0.000 1.071 258 L CA 1.691 56.512 54.840 -0.032 0.000 0.745 258 L CB -0.368 41.676 42.059 -0.024 0.000 0.892 258 L HN 0.391 nan 8.230 nan 0.000 0.431 259 Q N -0.280 119.513 119.800 -0.011 0.000 2.112 259 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 259 Q C 1.565 177.559 176.000 -0.010 0.000 0.987 259 Q CA 2.233 58.034 55.803 -0.003 0.000 0.858 259 Q CB 0.013 28.749 28.738 -0.003 0.000 0.905 259 Q HN 0.499 nan 8.270 nan 0.000 0.420 260 D N 0.085 120.473 120.400 -0.021 0.000 2.309 260 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 260 D C 1.189 177.468 176.300 -0.035 0.000 0.968 260 D CA 0.792 54.776 54.000 -0.026 0.000 0.882 260 D CB 0.025 40.807 40.800 -0.030 0.000 0.918 260 D HN 0.353 nan 8.370 nan 0.000 0.503 261 L N -0.304 120.897 121.223 -0.036 0.000 2.627 261 L HA 0.223 4.563 4.340 -0.000 0.000 0.232 261 L C 1.322 178.149 176.870 -0.072 0.000 1.150 261 L CA -0.131 54.679 54.840 -0.050 0.000 0.917 261 L CB -0.430 41.607 42.059 -0.036 0.000 1.104 261 L HN 0.012 nan 8.230 nan 0.000 0.445 262 G N 0.425 109.189 108.800 -0.059 0.000 2.693 262 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.226 262 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.226 262 G C -0.020 174.857 174.900 -0.038 0.000 1.354 262 G CA -0.076 44.971 45.100 -0.088 0.000 0.873 262 G HN 0.587 nan 8.290 nan 0.000 0.562 263 H N 0.451 119.567 119.070 0.078 0.000 2.948 263 H HA 0.369 4.925 4.556 -0.000 0.000 0.351 263 H C -2.058 173.380 175.328 0.182 0.000 1.079 263 H CA -0.190 55.917 56.048 0.098 0.000 1.407 263 H CB 0.345 30.157 29.762 0.083 0.000 1.373 263 H HN 0.510 nan 8.280 nan 0.000 0.605 264 P HA 0.211 nan 4.420 nan 0.000 0.277 264 P C -2.664 174.637 177.300 0.000 0.000 1.271 264 P CA -1.900 61.283 63.100 0.139 0.000 0.795 264 P CB -0.417 31.277 31.700 -0.010 0.000 1.101 265 P HA 0.018 nan 4.420 nan 0.000 0.265 265 P C 0.944 177.961 177.300 -0.471 0.000 1.187 265 P CA 0.453 62.960 63.100 -0.987 0.000 0.766 265 P CB 0.223 30.738 31.700 -1.974 0.000 0.820 266 K N 2.025 122.280 120.400 -0.243 0.000 2.113 266 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 266 K C 1.808 178.284 176.600 -0.206 0.000 1.047 266 K CA 1.684 57.869 56.287 -0.170 0.000 0.928 266 K CB -0.150 32.304 32.500 -0.076 0.000 0.716 266 K HN 0.458 nan 8.250 nan 0.000 0.446 267 E N 0.743 120.776 120.200 -0.279 0.000 2.130 267 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 267 E C 1.392 177.788 176.600 -0.341 0.000 0.998 267 E CA 1.383 57.617 56.400 -0.277 0.000 0.806 267 E CB -0.017 29.474 29.700 -0.349 0.000 0.738 267 E HN 0.295 nan 8.360 nan 0.000 0.459 268 L N -0.776 120.154 121.223 -0.487 0.000 2.513 268 L HA 0.294 4.634 4.340 -0.000 0.000 0.222 268 L C 2.298 179.017 176.870 -0.252 0.000 1.096 268 L CA 0.396 54.985 54.840 -0.420 0.000 0.857 268 L CB -0.260 41.421 42.059 -0.631 0.000 1.026 268 L HN 0.168 nan 8.230 nan 0.000 0.469 269 A N 0.883 123.576 122.820 -0.211 0.000 1.908 269 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 269 A C 2.148 179.681 177.584 -0.086 0.000 1.181 269 A CA 2.010 53.975 52.037 -0.121 0.000 0.627 269 A CB -0.917 18.023 19.000 -0.100 0.000 0.818 269 A HN 0.419 nan 8.150 nan 0.000 0.445 270 G N -0.589 108.158 108.800 -0.089 0.000 3.189 270 G HA2 0.221 4.181 3.960 -0.000 0.000 0.225 270 G HA3 0.221 4.181 3.960 -0.000 0.000 0.225 270 G C 0.918 175.784 174.900 -0.057 0.000 1.159 270 G CA 0.678 45.742 45.100 -0.061 0.000 0.763 270 G HN 0.784 nan 8.290 nan 0.000 0.549 271 E N -0.344 119.813 120.200 -0.071 0.000 2.481 271 E HA 0.207 4.557 4.350 -0.000 0.000 0.198 271 E C 0.678 177.249 176.600 -0.048 0.000 1.027 271 E CA -0.543 55.821 56.400 -0.060 0.000 0.900 271 E CB 0.072 29.729 29.700 -0.073 0.000 0.993 271 E HN 0.076 nan 8.360 nan 0.000 0.482 272 M N 3.536 123.109 119.600 -0.046 0.000 2.248 272 M HA 0.123 4.603 4.480 -0.000 0.000 0.343 272 M C -1.964 174.329 176.300 -0.011 0.000 1.243 272 M CA -1.325 53.960 55.300 -0.024 0.000 1.025 272 M CB -0.366 32.224 32.600 -0.016 0.000 1.759 272 M HN 0.041 nan 8.290 nan 0.000 0.452 273 P HA 0.340 nan 4.420 nan 0.000 0.274 273 P C -2.337 174.973 177.300 0.016 0.000 1.237 273 P CA -0.836 62.267 63.100 0.005 0.000 0.793 273 P CB -0.778 30.928 31.700 0.011 0.000 0.977 274 P HA 0.000 nan 4.420 nan 0.000 0.216 274 P CA 0.000 63.113 63.100 0.022 0.000 0.800 274 P CB 0.000 31.712 31.700 0.021 0.000 0.726