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_D DATA FIRST_RESID 171 DATA SEQUENCE ILPIMQSIMQ NLLSKDVLYP SLKEITEKYP EWLQSHRESL PPEQFEKYQE DATA SEQUENCE QHSVMCKICE QFEAETPTDS ETTQKARFEM VLDLMQQLQD LGHPPKELAG DATA SEQUENCE EMPPGLNFD 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 0.000 176.129 176.117 0.020 0.000 1.063 171 I CA 0.000 61.309 61.300 0.016 0.000 1.566 171 I CB 0.000 38.008 38.000 0.013 0.000 1.214 172 L N 1.332 122.567 121.223 0.020 0.000 1.990 172 L HA -0.031 4.309 4.340 -0.000 0.000 0.213 172 L C -0.423 176.464 176.870 0.029 0.000 1.072 172 L CA 2.746 57.602 54.840 0.026 0.000 0.755 172 L CB -2.706 39.367 42.059 0.024 0.000 0.889 172 L HN 0.660 nan 8.230 nan 0.000 0.432 173 P HA -0.113 nan 4.420 nan 0.000 0.218 173 P C 1.982 179.292 177.300 0.016 0.000 1.149 173 P CA 1.183 64.293 63.100 0.017 0.000 0.817 173 P CB -0.121 31.585 31.700 0.010 0.000 0.785 174 I N -4.527 116.053 120.570 0.017 0.000 2.353 174 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 174 I C 2.054 178.187 176.117 0.027 0.000 1.119 174 I CA 1.549 62.859 61.300 0.017 0.000 1.417 174 I CB -0.809 37.199 38.000 0.014 0.000 1.078 174 I HN -0.169 nan 8.210 nan 0.000 0.421 175 M N 1.110 120.731 119.600 0.035 0.000 2.080 175 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 175 M C 2.505 178.847 176.300 0.071 0.000 1.068 175 M CA 2.691 58.021 55.300 0.050 0.000 1.109 175 M CB -0.481 32.149 32.600 0.049 0.000 1.342 175 M HN 0.453 nan 8.290 nan 0.000 0.405 176 Q N 0.493 120.335 119.800 0.070 0.000 2.050 176 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 176 Q C 1.995 178.019 176.000 0.040 0.000 0.980 176 Q CA 2.743 58.602 55.803 0.093 0.000 0.840 176 Q CB -0.491 28.294 28.738 0.078 0.000 0.898 176 Q HN 0.467 nan 8.270 nan 0.000 0.424 177 S N -0.157 115.547 115.700 0.006 0.000 2.382 177 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 177 S C 2.002 176.599 174.600 -0.005 0.000 1.027 177 S CA 1.248 59.433 58.200 -0.025 0.000 0.991 177 S CB -0.602 62.586 63.200 -0.021 0.000 0.823 177 S HN 0.515 nan 8.310 nan 0.000 0.469 178 I N 0.946 121.532 120.570 0.027 0.000 2.226 178 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 178 I C 2.666 178.830 176.117 0.078 0.000 1.100 178 I CA 1.259 62.585 61.300 0.044 0.000 1.374 178 I CB -0.306 37.723 38.000 0.047 0.000 1.057 178 I HN 0.330 nan 8.210 nan 0.000 0.413 179 M N -0.198 119.478 119.600 0.126 0.000 2.132 179 M HA -0.215 4.265 4.480 -0.000 0.000 0.263 179 M C 2.289 178.753 176.300 0.274 0.000 1.065 179 M CA 1.730 57.172 55.300 0.236 0.000 1.122 179 M CB -1.274 31.531 32.600 0.342 0.000 1.365 179 M HN 0.280 nan 8.290 nan 0.000 0.411 180 Q N -0.019 119.800 119.800 0.032 0.000 2.077 180 Q HA -0.185 4.154 4.340 -0.000 0.000 0.206 180 Q C 1.978 177.943 176.000 -0.058 0.000 0.989 180 Q CA 1.466 57.099 55.803 -0.283 0.000 0.853 180 Q CB -0.210 28.260 28.738 -0.447 0.000 0.907 180 Q HN 0.616 nan 8.270 nan 0.000 0.418 181 N N 0.228 118.920 118.700 -0.013 0.000 2.062 181 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 181 N C 1.807 177.349 175.510 0.053 0.000 1.042 181 N CA 0.863 53.919 53.050 0.010 0.000 0.845 181 N CB -0.156 38.333 38.487 0.004 0.000 1.024 181 N HN 0.103 nan 8.380 nan 0.000 0.424 182 L N 1.487 122.758 121.223 0.081 0.000 2.131 182 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 182 L C 1.643 178.598 176.870 0.141 0.000 1.092 182 L CA 1.340 56.236 54.840 0.093 0.000 0.759 182 L CB -0.260 41.856 42.059 0.096 0.000 0.903 182 L HN 0.174 nan 8.230 nan 0.000 0.435 183 L N -1.217 120.141 121.223 0.226 0.000 2.700 183 L HA 0.207 4.547 4.340 -0.000 0.000 0.234 183 L C 0.946 178.060 176.870 0.408 0.000 1.156 183 L CA -0.200 54.842 54.840 0.337 0.000 0.946 183 L CB -0.525 41.768 42.059 0.390 0.000 1.216 183 L HN 0.186 nan 8.230 nan 0.000 0.493 184 S N -0.876 114.957 115.700 0.222 0.000 2.603 184 S HA 0.093 4.563 4.470 -0.000 0.000 0.268 184 S C 1.100 175.663 174.600 -0.061 0.000 1.317 184 S CA -0.564 57.733 58.200 0.162 0.000 1.012 184 S CB 1.787 65.021 63.200 0.056 0.000 0.926 184 S HN 0.244 nan 8.310 nan 0.000 0.539 185 K N 0.782 121.075 120.400 -0.178 0.000 2.074 185 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 185 K C 1.045 177.434 176.600 -0.352 0.000 1.048 185 K CA 2.101 57.993 56.287 -0.657 0.000 0.926 185 K CB -0.374 31.944 32.500 -0.305 0.000 0.713 185 K HN 0.689 nan 8.250 nan 0.000 0.444 186 D N -0.073 120.232 120.400 -0.158 0.000 2.117 186 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 186 D C 1.902 178.154 176.300 -0.079 0.000 0.982 186 D CA 0.999 54.947 54.000 -0.087 0.000 0.828 186 D CB -0.059 40.711 40.800 -0.050 0.000 0.967 186 D HN 0.057 nan 8.370 nan 0.000 0.464 187 V N 0.429 120.298 119.914 -0.076 0.000 2.488 187 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 187 V C 2.053 178.112 176.094 -0.059 0.000 1.046 187 V CA 0.949 63.221 62.300 -0.048 0.000 1.053 187 V CB 0.033 31.849 31.823 -0.013 0.000 0.679 187 V HN 0.115 nan 8.190 nan 0.000 0.458 188 L N -1.527 119.636 121.223 -0.101 0.000 2.362 188 L HA 0.148 4.488 4.340 -0.000 0.000 0.204 188 L C 2.164 178.964 176.870 -0.117 0.000 1.060 188 L CA 1.347 56.146 54.840 -0.069 0.000 0.827 188 L CB -0.798 41.302 42.059 0.068 0.000 1.027 188 L HN 0.372 nan 8.230 nan 0.000 0.474 189 Y N 1.651 121.676 120.300 -0.457 0.000 2.128 189 Y HA -0.166 4.384 4.550 -0.000 0.000 0.284 189 Y C -0.664 175.152 175.900 -0.141 0.000 1.154 189 Y CA 2.249 60.131 58.100 -0.362 0.000 1.149 189 Y CB -1.417 36.694 38.460 -0.582 0.000 0.976 189 Y HN 0.229 nan 8.280 nan 0.000 0.505 190 P HA -0.181 nan 4.420 nan 0.000 0.215 190 P C 1.734 178.889 177.300 -0.242 0.000 1.153 190 P CA 2.601 65.539 63.100 -0.269 0.000 0.853 190 P CB -0.236 31.400 31.700 -0.108 0.000 0.788 191 S N -1.379 114.226 115.700 -0.158 0.000 2.470 191 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 191 S C 1.863 176.399 174.600 -0.107 0.000 1.006 191 S CA 0.150 58.282 58.200 -0.114 0.000 0.934 191 S CB -1.222 61.931 63.200 -0.079 0.000 0.778 191 S HN -0.006 nan 8.310 nan 0.000 0.517 192 L N 1.053 122.206 121.223 -0.116 0.000 2.095 192 L HA 0.112 4.452 4.340 -0.000 0.000 0.204 192 L C 2.513 179.327 176.870 -0.093 0.000 1.080 192 L CA 1.815 56.622 54.840 -0.054 0.000 0.759 192 L CB -0.676 41.416 42.059 0.055 0.000 0.914 192 L HN 0.309 nan 8.230 nan 0.000 0.439 193 K N 0.759 121.004 120.400 -0.259 0.000 2.063 193 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 193 K C 2.000 178.520 176.600 -0.133 0.000 1.048 193 K CA 1.953 58.079 56.287 -0.268 0.000 0.928 193 K CB -0.245 31.864 32.500 -0.652 0.000 0.713 193 K HN 0.398 nan 8.250 nan 0.000 0.442 194 E N -0.151 119.966 120.200 -0.138 0.000 2.077 194 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 194 E C 1.929 178.521 176.600 -0.012 0.000 0.989 194 E CA 1.488 57.847 56.400 -0.069 0.000 0.800 194 E CB -0.115 29.539 29.700 -0.077 0.000 0.746 194 E HN 0.392 nan 8.360 nan 0.000 0.452 195 I N 0.707 121.277 120.570 -0.000 0.000 2.202 195 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 195 I C 2.471 178.693 176.117 0.173 0.000 1.091 195 I CA 1.420 62.760 61.300 0.066 0.000 1.368 195 I CB -0.566 37.477 38.000 0.071 0.000 1.058 195 I HN 0.122 nan 8.210 nan 0.000 0.410 196 T N -0.053 114.567 114.554 0.110 0.000 2.699 196 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 196 T C 1.782 176.607 174.700 0.209 0.000 1.036 196 T CA 1.782 63.961 62.100 0.131 0.000 1.147 196 T CB -0.344 68.549 68.868 0.042 0.000 0.862 196 T HN 0.309 nan 8.240 nan 0.000 0.446 197 E N 0.734 121.009 120.200 0.126 0.000 2.209 197 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 197 E C 2.029 178.694 176.600 0.107 0.000 0.993 197 E CA 0.991 57.455 56.400 0.107 0.000 0.819 197 E CB 0.017 29.750 29.700 0.054 0.000 0.745 197 E HN 0.432 nan 8.360 nan 0.000 0.477 198 K N -1.248 119.223 120.400 0.118 0.000 2.400 198 K HA -0.022 4.298 4.320 -0.000 0.000 0.194 198 K C 1.393 178.043 176.600 0.084 0.000 1.033 198 K CA 0.190 56.524 56.287 0.078 0.000 1.021 198 K CB 0.111 32.621 32.500 0.017 0.000 0.808 198 K HN 0.163 nan 8.250 nan 0.000 0.505 199 Y N 1.332 121.601 120.300 -0.051 0.000 2.114 199 Y HA -0.142 4.408 4.550 -0.000 0.000 0.284 199 Y C -0.820 175.031 175.900 -0.080 0.000 1.143 199 Y CA 1.174 59.217 58.100 -0.094 0.000 1.135 199 Y CB -1.271 37.090 38.460 -0.166 0.000 0.980 199 Y HN 0.048 nan 8.280 nan 0.000 0.499 200 P HA -0.185 nan 4.420 nan 0.000 0.216 200 P C 0.922 178.261 177.300 0.065 0.000 1.150 200 P CA 2.126 65.190 63.100 -0.060 0.000 0.843 200 P CB 0.045 31.713 31.700 -0.054 0.000 0.787 201 E N -3.183 117.073 120.200 0.092 0.000 2.400 201 E HA -0.053 4.296 4.350 -0.000 0.000 0.195 201 E C 1.552 178.236 176.600 0.140 0.000 1.012 201 E CA -0.013 56.446 56.400 0.100 0.000 0.875 201 E CB -0.363 29.383 29.700 0.076 0.000 0.859 201 E HN 0.239 nan 8.360 nan 0.000 0.498 202 W N 0.849 122.139 121.300 -0.016 0.000 2.379 202 W HA -0.106 4.554 4.660 -0.000 0.000 0.307 202 W C 1.425 177.991 176.519 0.078 0.000 1.200 202 W CA 1.195 58.521 57.345 -0.032 0.000 1.297 202 W CB -0.055 29.255 29.460 -0.251 0.000 1.140 202 W HN -0.008 nan 8.180 nan 0.000 0.507 203 L N 0.220 121.657 121.223 0.356 0.000 2.012 203 L HA -0.306 4.034 4.340 -0.000 0.000 0.210 203 L C 2.780 179.852 176.870 0.337 0.000 1.073 203 L CA 1.791 56.868 54.840 0.395 0.000 0.748 203 L CB -1.179 41.051 42.059 0.286 0.000 0.891 203 L HN 0.093 nan 8.230 nan 0.000 0.431 204 Q N -0.232 119.681 119.800 0.190 0.000 2.135 204 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 204 Q C 2.305 178.314 176.000 0.015 0.000 0.981 204 Q CA 2.123 57.991 55.803 0.108 0.000 0.856 204 Q CB 0.073 28.855 28.738 0.072 0.000 0.902 204 Q HN 0.652 nan 8.270 nan 0.000 0.425 205 S N -2.056 113.625 115.700 -0.032 0.000 2.470 205 S HA -0.032 4.438 4.470 -0.000 0.000 0.222 205 S C 1.098 175.521 174.600 -0.295 0.000 1.024 205 S CA 0.319 58.430 58.200 -0.148 0.000 0.931 205 S CB -0.165 62.942 63.200 -0.154 0.000 0.791 205 S HN 0.414 nan 8.310 nan 0.000 0.513 206 H N 0.705 119.560 119.070 -0.359 0.000 2.526 206 H HA 0.417 4.973 4.556 -0.000 0.000 0.274 206 H C 1.933 177.154 175.328 -0.178 0.000 0.999 206 H CA 0.014 55.810 56.048 -0.420 0.000 1.157 206 H CB 0.076 29.215 29.762 -1.039 0.000 1.407 206 H HN 0.298 nan 8.280 nan 0.000 0.568 207 R N 0.773 121.215 120.500 -0.097 0.000 2.091 207 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 207 R C 1.186 177.261 176.300 -0.375 0.000 1.136 207 R CA 1.431 57.258 56.100 -0.454 0.000 0.959 207 R CB 0.268 30.283 30.300 -0.474 0.000 0.856 207 R HN 0.324 nan 8.270 nan 0.000 0.437 208 E N -0.079 119.982 120.200 -0.231 0.000 2.158 208 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 208 E C 1.999 178.527 176.600 -0.120 0.000 0.982 208 E CA 1.356 57.652 56.400 -0.172 0.000 0.823 208 E CB 0.072 29.686 29.700 -0.144 0.000 0.766 208 E HN 0.435 nan 8.360 nan 0.000 0.468 209 S N 0.812 116.445 115.700 -0.111 0.000 2.362 209 S HA -0.024 4.446 4.470 -0.000 0.000 0.221 209 S C 1.415 176.025 174.600 0.017 0.000 1.032 209 S CA 0.108 58.274 58.200 -0.057 0.000 0.973 209 S CB -0.521 62.628 63.200 -0.086 0.000 0.849 209 S HN 0.039 nan 8.310 nan 0.000 0.465 210 L N 2.894 124.162 121.223 0.074 0.000 2.461 210 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 210 L C -2.326 174.607 176.870 0.105 0.000 1.197 210 L CA -1.867 53.070 54.840 0.162 0.000 0.836 210 L CB -0.144 42.116 42.059 0.336 0.000 1.105 210 L HN 0.124 nan 8.230 nan 0.000 0.477 211 P HA 0.100 nan 4.420 nan 0.000 0.271 211 P C -2.139 175.226 177.300 0.109 0.000 1.216 211 P CA -1.138 62.009 63.100 0.078 0.000 0.771 211 P CB 0.240 31.980 31.700 0.068 0.000 0.864 212 P HA -0.214 nan 4.420 nan 0.000 0.216 212 P C 1.496 178.882 177.300 0.143 0.000 1.150 212 P CA 1.312 64.482 63.100 0.118 0.000 0.843 212 P CB 0.018 31.754 31.700 0.059 0.000 0.787 213 E N -0.262 119.984 120.200 0.075 0.000 2.049 213 E HA -0.280 4.070 4.350 -0.000 0.000 0.198 213 E C 2.067 178.664 176.600 -0.004 0.000 1.007 213 E CA 1.645 58.065 56.400 0.033 0.000 0.809 213 E CB -0.300 29.408 29.700 0.014 0.000 0.749 213 E HN 0.121 nan 8.360 nan 0.000 0.450 214 Q N -0.344 119.450 119.800 -0.009 0.000 2.123 214 Q HA -0.108 4.232 4.340 -0.000 0.000 0.199 214 Q C 1.933 177.835 176.000 -0.164 0.000 0.966 214 Q CA 1.098 56.809 55.803 -0.154 0.000 0.845 214 Q CB -0.543 28.150 28.738 -0.076 0.000 0.907 214 Q HN 0.263 nan 8.270 nan 0.000 0.439 215 F N 0.901 120.844 119.950 -0.012 0.000 2.134 215 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 215 F C 1.851 177.717 175.800 0.110 0.000 1.097 215 F CA 1.758 59.837 58.000 0.131 0.000 1.264 215 F CB -0.016 39.066 39.000 0.136 0.000 1.001 215 F HN 0.166 nan 8.300 nan 0.000 0.479 216 E N 0.141 120.400 120.200 0.099 0.000 2.051 216 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 216 E C 2.209 178.767 176.600 -0.070 0.000 0.991 216 E CA 1.313 57.721 56.400 0.012 0.000 0.799 216 E CB -0.112 29.622 29.700 0.057 0.000 0.748 216 E HN 0.411 nan 8.360 nan 0.000 0.449 217 K N -0.067 120.254 120.400 -0.133 0.000 2.113 217 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 217 K C 2.028 178.591 176.600 -0.060 0.000 1.047 217 K CA 1.338 57.526 56.287 -0.166 0.000 0.928 217 K CB -0.182 32.131 32.500 -0.311 0.000 0.716 217 K HN 0.212 nan 8.250 nan 0.000 0.446 218 Y N 1.398 121.685 120.300 -0.022 0.000 2.286 218 Y HA -0.075 4.475 4.550 -0.000 0.000 0.293 218 Y C 2.376 178.299 175.900 0.039 0.000 1.124 218 Y CA 0.536 58.664 58.100 0.046 0.000 1.178 218 Y CB -0.587 37.900 38.460 0.045 0.000 1.010 218 Y HN 0.113 nan 8.280 nan 0.000 0.536 219 Q N 0.224 120.018 119.800 -0.010 0.000 2.061 219 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 219 Q C 1.993 178.025 176.000 0.052 0.000 0.984 219 Q CA 1.892 57.686 55.803 -0.015 0.000 0.846 219 Q CB -0.227 28.448 28.738 -0.105 0.000 0.902 219 Q HN 0.582 nan 8.270 nan 0.000 0.421 220 E N 0.523 120.732 120.200 0.015 0.000 2.110 220 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 220 E C 2.079 178.662 176.600 -0.028 0.000 0.988 220 E CA 0.824 57.218 56.400 -0.009 0.000 0.804 220 E CB 0.028 29.715 29.700 -0.021 0.000 0.745 220 E HN 0.348 nan 8.360 nan 0.000 0.458 221 Q N -0.362 119.441 119.800 0.005 0.000 2.112 221 Q HA -0.259 4.080 4.340 -0.000 0.000 0.206 221 Q C 2.118 177.969 176.000 -0.247 0.000 0.987 221 Q CA 1.848 57.618 55.803 -0.054 0.000 0.858 221 Q CB -0.229 28.566 28.738 0.096 0.000 0.905 221 Q HN 0.376 nan 8.270 nan 0.000 0.420 222 H N -0.133 118.702 119.070 -0.391 0.000 2.326 222 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 222 H C 2.128 177.328 175.328 -0.213 0.000 1.081 222 H CA 1.922 57.700 56.048 -0.450 0.000 1.334 222 H CB -0.175 29.434 29.762 -0.254 0.000 1.385 222 H HN 0.035 nan 8.280 nan 0.000 0.504 223 S N -0.772 114.775 115.700 -0.255 0.000 2.365 223 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 223 S C 2.336 176.812 174.600 -0.207 0.000 1.039 223 S CA 1.352 59.411 58.200 -0.235 0.000 1.033 223 S CB -0.442 62.700 63.200 -0.098 0.000 0.887 223 S HN 0.292 nan 8.310 nan 0.000 0.447 224 V N 1.682 121.499 119.914 -0.161 0.000 2.307 224 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 224 V C 2.224 178.239 176.094 -0.132 0.000 1.045 224 V CA 1.827 64.051 62.300 -0.125 0.000 1.024 224 V CB -0.606 31.163 31.823 -0.090 0.000 0.651 224 V HN 0.467 nan 8.190 nan 0.000 0.449 225 M N -0.966 118.534 119.600 -0.167 0.000 2.149 225 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 225 M C 2.404 178.629 176.300 -0.124 0.000 1.064 225 M CA 1.839 57.059 55.300 -0.133 0.000 1.102 225 M CB -0.773 31.716 32.600 -0.185 0.000 1.369 225 M HN 0.419 nan 8.290 nan 0.000 0.408 226 C N 0.697 119.860 119.300 -0.228 0.000 2.393 226 C HA -0.183 4.277 4.460 -0.000 0.000 0.276 226 C C 2.635 177.565 174.990 -0.099 0.000 1.215 226 C CA 1.115 60.021 59.018 -0.186 0.000 1.743 226 C CB -0.926 26.629 27.740 -0.309 0.000 2.044 226 C HN 0.505 nan 8.230 nan 0.000 0.464 227 K N 0.380 120.711 120.400 -0.115 0.000 2.057 227 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 227 K C 1.714 178.252 176.600 -0.103 0.000 1.049 227 K CA 1.357 57.586 56.287 -0.096 0.000 0.931 227 K CB -0.291 32.148 32.500 -0.101 0.000 0.714 227 K HN 0.533 nan 8.250 nan 0.000 0.440 228 I N 0.892 121.401 120.570 -0.102 0.000 2.179 228 I HA -0.369 3.801 4.170 -0.000 0.000 0.242 228 I C 2.500 178.574 176.117 -0.071 0.000 1.088 228 I CA 1.012 62.224 61.300 -0.146 0.000 1.357 228 I CB -0.488 37.473 38.000 -0.064 0.000 1.051 228 I HN 0.238 nan 8.210 nan 0.000 0.409 229 C N 0.822 120.188 119.300 0.110 0.000 2.413 229 C HA -0.179 4.281 4.460 -0.000 0.000 0.276 229 C C 2.683 177.776 174.990 0.172 0.000 1.236 229 C CA 1.068 60.267 59.018 0.301 0.000 1.735 229 C CB -1.157 26.741 27.740 0.263 0.000 2.031 229 C HN 0.508 nan 8.230 nan 0.000 0.474 230 E N -0.069 120.158 120.200 0.046 0.000 2.153 230 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 230 E C 2.382 178.954 176.600 -0.046 0.000 0.988 230 E CA 0.859 57.261 56.400 0.003 0.000 0.811 230 E CB -0.172 29.516 29.700 -0.020 0.000 0.746 230 E HN 0.621 nan 8.360 nan 0.000 0.466 231 Q N -0.081 119.646 119.800 -0.122 0.000 2.050 231 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 231 Q C 2.101 178.003 176.000 -0.162 0.000 0.980 231 Q CA 1.248 56.933 55.803 -0.197 0.000 0.840 231 Q CB -0.364 28.173 28.738 -0.335 0.000 0.898 231 Q HN 0.302 nan 8.270 nan 0.000 0.424 232 F N 1.403 121.314 119.950 -0.064 0.000 2.134 232 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 232 F C 2.284 177.921 175.800 -0.273 0.000 1.097 232 F CA 1.103 58.999 58.000 -0.173 0.000 1.264 232 F CB -0.542 38.316 39.000 -0.237 0.000 1.001 232 F HN 0.176 nan 8.300 nan 0.000 0.479 233 E N -0.323 119.841 120.200 -0.060 0.000 2.204 233 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 233 E C 2.186 178.757 176.600 -0.048 0.000 0.990 233 E CA 0.861 57.204 56.400 -0.096 0.000 0.821 233 E CB -0.253 29.437 29.700 -0.015 0.000 0.750 233 E HN 0.334 nan 8.360 nan 0.000 0.477 234 A N 0.937 123.738 122.820 -0.031 0.000 2.167 234 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 234 A C 0.574 178.148 177.584 -0.018 0.000 1.151 234 A CA 0.151 52.173 52.037 -0.024 0.000 0.735 234 A CB -0.065 18.917 19.000 -0.029 0.000 0.802 234 A HN 0.115 nan 8.150 nan 0.000 0.467 235 E N 1.037 121.230 120.200 -0.012 0.000 2.414 235 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 235 E C 0.153 176.747 176.600 -0.009 0.000 1.000 235 E CA 0.587 56.988 56.400 0.001 0.000 0.914 235 E CB 0.490 30.204 29.700 0.023 0.000 0.948 235 E HN 0.433 nan 8.360 nan 0.000 0.444 236 T N -0.224 114.327 114.554 -0.004 0.000 2.900 236 T HA 0.343 4.693 4.350 -0.000 0.000 0.295 236 T C -2.200 172.498 174.700 -0.003 0.000 1.044 236 T CA -2.047 60.049 62.100 -0.006 0.000 0.995 236 T CB 1.861 70.726 68.868 -0.005 0.000 1.072 236 T HN 0.140 nan 8.240 nan 0.000 0.473 237 P HA 0.065 nan 4.420 nan 0.000 0.239 237 P C 0.991 178.290 177.300 -0.002 0.000 1.184 237 P CA 0.556 63.654 63.100 -0.003 0.000 0.760 237 P CB 0.055 31.752 31.700 -0.004 0.000 0.884 238 T N -1.326 113.227 114.554 -0.001 0.000 3.060 238 T HA 0.053 4.403 4.350 -0.000 0.000 0.249 238 T C 0.299 174.999 174.700 0.000 0.000 1.079 238 T CA -0.243 61.856 62.100 -0.001 0.000 1.013 238 T CB -0.634 68.233 68.868 -0.001 0.000 0.975 238 T HN -0.090 nan 8.240 nan 0.000 0.518 239 D N 3.352 123.752 120.400 0.002 0.000 2.662 239 D HA 0.027 4.667 4.640 -0.000 0.000 0.233 239 D C 0.662 176.965 176.300 0.004 0.000 1.129 239 D CA 0.374 54.376 54.000 0.004 0.000 0.851 239 D CB 0.781 41.586 40.800 0.008 0.000 1.152 239 D HN 0.529 nan 8.370 nan 0.000 0.507 240 S N 2.081 117.783 115.700 0.004 0.000 2.580 240 S HA -0.012 4.458 4.470 -0.000 0.000 0.266 240 S C 1.179 175.783 174.600 0.007 0.000 1.354 240 S CA -0.293 57.910 58.200 0.004 0.000 1.008 240 S CB 0.978 64.180 63.200 0.003 0.000 0.898 240 S HN 0.461 nan 8.310 nan 0.000 0.555 241 E N 0.483 120.686 120.200 0.005 0.000 2.153 241 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 241 E C 2.241 178.849 176.600 0.013 0.000 0.988 241 E CA 1.610 58.014 56.400 0.006 0.000 0.811 241 E CB -0.424 29.277 29.700 0.002 0.000 0.746 241 E HN 0.965 nan 8.360 nan 0.000 0.466 242 T N -1.723 112.838 114.554 0.012 0.000 2.857 242 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 242 T C 2.075 176.787 174.700 0.020 0.000 1.048 242 T CA 1.480 63.590 62.100 0.016 0.000 1.139 242 T CB -0.551 68.323 68.868 0.011 0.000 0.874 242 T HN -0.046 nan 8.240 nan 0.000 0.455 243 T N 2.372 116.935 114.554 0.015 0.000 2.708 243 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 243 T C 2.182 176.899 174.700 0.027 0.000 1.037 243 T CA 1.664 63.773 62.100 0.015 0.000 1.146 243 T CB -0.420 68.453 68.868 0.008 0.000 0.865 243 T HN 0.555 nan 8.240 nan 0.000 0.435 244 Q N 0.807 120.626 119.800 0.032 0.000 2.030 244 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 244 Q C 2.456 178.507 176.000 0.086 0.000 0.986 244 Q CA 1.465 57.297 55.803 0.049 0.000 0.843 244 Q CB -0.231 28.526 28.738 0.032 0.000 0.904 244 Q HN 0.424 nan 8.270 nan 0.000 0.420 245 K N 0.557 121.003 120.400 0.076 0.000 2.032 245 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 245 K C 2.042 178.728 176.600 0.144 0.000 1.048 245 K CA 1.473 57.834 56.287 0.123 0.000 0.927 245 K CB -0.265 32.283 32.500 0.080 0.000 0.712 245 K HN 0.219 nan 8.250 nan 0.000 0.441 246 A N 0.748 123.612 122.820 0.073 0.000 1.969 246 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 246 A C 2.056 179.649 177.584 0.015 0.000 1.169 246 A CA 1.342 53.400 52.037 0.035 0.000 0.635 246 A CB -0.355 18.652 19.000 0.012 0.000 0.810 246 A HN 0.209 nan 8.150 nan 0.000 0.445 247 R N -1.651 118.869 120.500 0.033 0.000 2.073 247 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 247 R C 1.937 178.245 176.300 0.012 0.000 1.120 247 R CA 1.526 57.625 56.100 -0.001 0.000 0.967 247 R CB -0.418 29.886 30.300 0.006 0.000 0.862 247 R HN 0.506 nan 8.270 nan 0.000 0.436 248 F N 2.082 122.011 119.950 -0.034 0.000 2.091 248 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 248 F C 1.617 177.400 175.800 -0.029 0.000 1.103 248 F CA 1.951 59.941 58.000 -0.017 0.000 1.228 248 F CB -0.227 38.780 39.000 0.012 0.000 0.984 248 F HN 0.071 nan 8.300 nan 0.000 0.477 249 E N -0.523 119.521 120.200 -0.260 0.000 2.106 249 E HA -0.216 4.133 4.350 -0.000 0.000 0.192 249 E C 2.281 178.719 176.600 -0.271 0.000 0.984 249 E CA 1.204 57.398 56.400 -0.344 0.000 0.806 249 E CB -0.231 29.395 29.700 -0.123 0.000 0.750 249 E HN 0.328 nan 8.360 nan 0.000 0.458 250 M N 0.467 119.955 119.600 -0.187 0.000 2.080 250 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 250 M C 2.356 178.532 176.300 -0.206 0.000 1.068 250 M CA 1.269 56.469 55.300 -0.167 0.000 1.109 250 M CB -0.558 31.960 32.600 -0.137 0.000 1.342 250 M HN 0.048 nan 8.290 nan 0.000 0.405 251 V N 0.275 120.037 119.914 -0.253 0.000 2.358 251 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 251 V C 2.431 178.388 176.094 -0.228 0.000 1.047 251 V CA 1.374 63.519 62.300 -0.259 0.000 1.035 251 V CB -0.891 30.756 31.823 -0.292 0.000 0.658 251 V HN 0.405 nan 8.190 nan 0.000 0.452 252 L N 0.559 121.565 121.223 -0.362 0.000 2.012 252 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 252 L C 2.004 178.753 176.870 -0.201 0.000 1.073 252 L CA 2.305 56.945 54.840 -0.333 0.000 0.748 252 L CB -0.982 40.726 42.059 -0.584 0.000 0.891 252 L HN 0.296 nan 8.230 nan 0.000 0.431 253 D N -0.497 119.783 120.400 -0.199 0.000 2.127 253 D HA -0.239 4.401 4.640 -0.000 0.000 0.190 253 D C 2.260 178.489 176.300 -0.118 0.000 1.000 253 D CA 2.056 55.972 54.000 -0.141 0.000 0.839 253 D CB -0.298 40.423 40.800 -0.132 0.000 0.955 253 D HN 0.393 nan 8.370 nan 0.000 0.446 254 L N -0.353 120.798 121.223 -0.120 0.000 2.093 254 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 254 L C 2.392 179.220 176.870 -0.070 0.000 1.085 254 L CA 0.548 55.329 54.840 -0.098 0.000 0.755 254 L CB -0.225 41.769 42.059 -0.109 0.000 0.904 254 L HN 0.133 nan 8.230 nan 0.000 0.435 255 M N -0.775 118.793 119.600 -0.052 0.000 2.213 255 M HA -0.217 4.263 4.480 -0.000 0.000 0.263 255 M C 2.269 178.532 176.300 -0.061 0.000 1.062 255 M CA 1.544 56.853 55.300 0.015 0.000 1.105 255 M CB -0.843 31.798 32.600 0.070 0.000 1.385 255 M HN 0.226 nan 8.290 nan 0.000 0.417 256 Q N 0.673 120.413 119.800 -0.101 0.000 2.084 256 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 256 Q C 1.930 177.829 176.000 -0.168 0.000 0.978 256 Q CA 1.830 57.546 55.803 -0.146 0.000 0.844 256 Q CB -0.212 28.458 28.738 -0.114 0.000 0.898 256 Q HN 0.547 nan 8.270 nan 0.000 0.426 257 Q N -0.564 119.160 119.800 -0.126 0.000 2.061 257 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 257 Q C 2.059 177.981 176.000 -0.130 0.000 0.984 257 Q CA 1.449 57.183 55.803 -0.115 0.000 0.846 257 Q CB -0.284 28.401 28.738 -0.089 0.000 0.902 257 Q HN 0.340 nan 8.270 nan 0.000 0.421 258 L N 1.155 122.310 121.223 -0.114 0.000 2.012 258 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 258 L C 2.529 179.244 176.870 -0.259 0.000 1.073 258 L CA 1.986 56.782 54.840 -0.074 0.000 0.748 258 L CB -0.649 41.457 42.059 0.078 0.000 0.891 258 L HN 0.249 nan 8.230 nan 0.000 0.431 259 Q N -0.897 118.506 119.800 -0.662 0.000 2.061 259 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 259 Q C 1.604 177.321 176.000 -0.471 0.000 0.984 259 Q CA 2.099 57.224 55.803 -1.130 0.000 0.846 259 Q CB -0.152 27.879 28.738 -1.178 0.000 0.902 259 Q HN 0.537 nan 8.270 nan 0.000 0.421 260 D N 0.380 120.600 120.400 -0.300 0.000 2.309 260 D HA -0.117 4.523 4.640 -0.000 0.000 0.212 260 D C 1.626 177.845 176.300 -0.136 0.000 0.968 260 D CA 0.730 54.623 54.000 -0.178 0.000 0.882 260 D CB -0.016 40.701 40.800 -0.138 0.000 0.918 260 D HN 0.353 nan 8.370 nan 0.000 0.503 261 L N -0.317 120.828 121.223 -0.130 0.000 2.552 261 L HA 0.139 4.479 4.340 -0.000 0.000 0.227 261 L C 1.430 178.243 176.870 -0.095 0.000 1.146 261 L CA 0.203 54.989 54.840 -0.092 0.000 0.858 261 L CB -0.451 41.579 42.059 -0.049 0.000 0.969 261 L HN 0.073 nan 8.230 nan 0.000 0.451 262 G N 0.147 108.893 108.800 -0.090 0.000 2.642 262 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.231 262 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.231 262 G C -0.088 174.836 174.900 0.040 0.000 1.338 262 G CA -0.063 44.999 45.100 -0.063 0.000 0.883 262 G HN 0.531 nan 8.290 nan 0.000 0.570 263 H N 0.262 119.427 119.070 0.157 0.000 2.897 263 H HA 0.427 4.983 4.556 -0.000 0.000 0.347 263 H C -2.287 173.172 175.328 0.218 0.000 1.068 263 H CA -0.301 55.852 56.048 0.174 0.000 1.426 263 H CB 0.111 29.945 29.762 0.121 0.000 1.410 263 H HN 0.402 nan 8.280 nan 0.000 0.597 264 P HA 0.172 nan 4.420 nan 0.000 0.277 264 P C -2.551 174.649 177.300 -0.168 0.000 1.276 264 P CA -1.602 61.542 63.100 0.074 0.000 0.788 264 P CB -0.478 31.218 31.700 -0.008 0.000 1.114 265 P HA -0.015 nan 4.420 nan 0.000 0.264 265 P C 0.744 177.715 177.300 -0.548 0.000 1.183 265 P CA 0.490 62.927 63.100 -1.105 0.000 0.763 265 P CB 0.233 30.542 31.700 -2.318 0.000 0.807 266 K N 2.287 122.530 120.400 -0.262 0.000 2.089 266 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 266 K C 1.594 178.084 176.600 -0.184 0.000 1.048 266 K CA 1.785 57.984 56.287 -0.146 0.000 0.926 266 K CB -0.092 32.383 32.500 -0.042 0.000 0.714 266 K HN 0.568 nan 8.250 nan 0.000 0.448 267 E N 0.403 120.463 120.200 -0.234 0.000 2.110 267 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 267 E C 1.622 178.060 176.600 -0.270 0.000 0.988 267 E CA 0.978 57.265 56.400 -0.189 0.000 0.804 267 E CB 0.012 29.658 29.700 -0.089 0.000 0.745 267 E HN 0.307 nan 8.360 nan 0.000 0.458 268 L N -0.038 120.910 121.223 -0.458 0.000 2.640 268 L HA 0.289 4.629 4.340 -0.000 0.000 0.230 268 L C 0.759 177.473 176.870 -0.260 0.000 1.123 268 L CA -0.602 53.999 54.840 -0.398 0.000 0.900 268 L CB 0.249 41.925 42.059 -0.638 0.000 1.146 268 L HN -0.082 nan 8.230 nan 0.000 0.484 269 A N 0.270 122.957 122.820 -0.221 0.000 2.340 269 A HA 0.579 4.899 4.320 -0.000 0.000 0.268 269 A C 1.240 178.763 177.584 -0.101 0.000 1.100 269 A CA 0.530 52.486 52.037 -0.135 0.000 0.803 269 A CB 0.397 19.335 19.000 -0.103 0.000 1.043 269 A HN 0.451 nan 8.150 nan 0.000 0.488 270 G N 0.645 109.391 108.800 -0.089 0.000 2.131 270 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.223 270 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.223 270 G C 0.192 175.044 174.900 -0.079 0.000 0.990 270 G CA 0.416 45.467 45.100 -0.081 0.000 0.671 270 G HN 0.674 nan 8.290 nan 0.000 0.521 271 E N -0.478 119.672 120.200 -0.083 0.000 2.498 271 E HA 0.226 4.575 4.350 -0.000 0.000 0.203 271 E C 1.499 178.054 176.600 -0.075 0.000 1.013 271 E CA 0.024 56.381 56.400 -0.072 0.000 0.927 271 E CB 0.153 29.814 29.700 -0.066 0.000 1.012 271 E HN 0.514 nan 8.360 nan 0.000 0.482 272 M N 1.576 121.119 119.600 -0.096 0.000 2.228 272 M HA 0.238 4.718 4.480 -0.000 0.000 0.326 272 M C -2.117 174.127 176.300 -0.094 0.000 1.122 272 M CA -2.108 53.128 55.300 -0.107 0.000 1.161 272 M CB -0.616 31.876 32.600 -0.180 0.000 1.437 272 M HN -0.297 nan 8.290 nan 0.000 0.465 273 P HA 0.076 nan 4.420 nan 0.000 0.266 273 P C -2.436 174.825 177.300 -0.066 0.000 1.193 273 P CA -0.531 62.535 63.100 -0.056 0.000 0.770 273 P CB -0.564 31.116 31.700 -0.034 0.000 0.836 274 P HA 0.060 nan 4.420 nan 0.000 0.264 274 P C 1.012 178.291 177.300 -0.036 0.000 1.193 274 P CA 1.332 64.406 63.100 -0.043 0.000 0.763 274 P CB 0.063 31.747 31.700 -0.026 0.000 0.810 275 G N 2.478 111.252 108.800 -0.044 0.000 2.259 275 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 275 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 275 G C 0.452 175.313 174.900 -0.064 0.000 1.001 275 G CA -0.112 44.978 45.100 -0.018 0.000 0.627 275 G HN 0.483 nan 8.290 nan 0.000 0.501 276 L N 1.239 122.350 121.223 -0.186 0.000 2.818 276 L HA 0.367 4.707 4.340 -0.000 0.000 0.243 276 L C 0.087 176.441 176.870 -0.860 0.000 1.185 276 L CA -0.314 54.241 54.840 -0.475 0.000 0.988 276 L CB 0.152 42.042 42.059 -0.282 0.000 1.292 276 L HN 0.080 nan 8.230 nan 0.000 0.519 277 N N 1.323 119.727 118.700 -0.494 0.000 2.645 277 N HA 0.291 5.031 4.740 -0.000 0.000 0.233 277 N C -0.575 174.805 175.510 -0.216 0.000 1.058 277 N CA -0.040 52.790 53.050 -0.368 0.000 0.942 277 N CB 0.584 38.971 38.487 -0.167 0.000 1.210 277 N HN 0.048 nan 8.380 nan 0.000 0.512 278 F N 1.052 121.027 119.950 0.042 0.000 2.382 278 F HA 0.245 4.772 4.527 -0.000 0.000 0.331 278 F C 1.051 176.902 175.800 0.086 0.000 1.121 278 F CA -0.724 57.309 58.000 0.053 0.000 1.183 278 F CB 0.917 39.946 39.000 0.049 0.000 1.207 278 F HN 0.324 nan 8.300 nan 0.000 0.555 279 D N 0.000 120.580 120.400 0.300 0.000 6.856 279 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 279 D CA 0.000 54.171 54.000 0.285 0.000 0.868 279 D CB 0.000 40.903 40.800 0.172 0.000 0.688 279 D HN 0.000 nan 8.370 nan 0.000 0.683