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 1wr6_1_D DATA FIRST_RESID 215 DATA SEQUENCE LHTLEEVNNN VRLLSEXLLH YSQEDSSDGD RELXKELFDQ CENKRRTLFK DATA SEQUENCE LASETEDNDN SLGDILQASD NLSRVINSYK TIIEGQVI 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 215 L HA 0.000 nan 4.340 nan 0.000 0.249 215 L C 0.000 176.889 176.870 0.032 0.000 1.165 215 L CA 0.000 54.855 54.840 0.024 0.000 0.813 215 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 216 H N 1.787 120.849 119.070 -0.013 0.000 2.612 216 H HA 0.206 4.763 4.556 0.001 0.000 0.285 216 H C 1.021 176.340 175.328 -0.016 0.000 1.066 216 H CA 1.123 57.163 56.048 -0.013 0.000 1.180 216 H CB 0.264 30.020 29.762 -0.010 0.000 1.312 216 H HN 0.673 nan 8.280 nan 0.000 0.606 217 T N -2.257 112.351 114.554 0.090 0.000 3.252 217 T HA 0.060 4.410 4.350 0.001 0.000 0.250 217 T C 2.009 176.717 174.700 0.013 0.000 1.123 217 T CA -0.179 61.951 62.100 0.051 0.000 1.006 217 T CB -0.355 68.522 68.868 0.016 0.000 0.992 217 T HN 0.277 nan 8.240 nan 0.000 0.547 218 L N 0.439 121.651 121.223 -0.018 0.000 2.291 218 L HA 0.052 4.392 4.340 0.001 0.000 0.214 218 L C 2.877 179.730 176.870 -0.028 0.000 1.120 218 L CA 1.380 56.183 54.840 -0.062 0.000 0.799 218 L CB -0.515 41.463 42.059 -0.135 0.000 0.925 218 L HN 0.442 nan 8.230 nan 0.000 0.446 219 E N 0.880 121.100 120.200 0.034 0.000 2.106 219 E HA -0.281 4.070 4.350 0.001 0.000 0.192 219 E C 2.039 178.656 176.600 0.030 0.000 0.984 219 E CA 1.264 57.701 56.400 0.060 0.000 0.806 219 E CB 0.111 29.897 29.700 0.144 0.000 0.750 219 E HN 0.502 nan 8.360 nan 0.000 0.458 220 E N -0.098 120.116 120.200 0.023 0.000 2.107 220 E HA -0.128 4.222 4.350 0.001 0.000 0.191 220 E C 2.086 178.678 176.600 -0.013 0.000 0.982 220 E CA 0.965 57.368 56.400 0.005 0.000 0.809 220 E CB 0.235 29.936 29.700 0.001 0.000 0.756 220 E HN 0.172 nan 8.360 nan 0.000 0.459 221 V N 2.049 121.948 119.914 -0.025 0.000 2.343 221 V HA -0.250 3.871 4.120 0.001 0.000 0.247 221 V C 1.950 178.024 176.094 -0.032 0.000 1.051 221 V CA 1.828 64.103 62.300 -0.043 0.000 1.036 221 V CB -0.564 31.221 31.823 -0.063 0.000 0.654 221 V HN 0.330 nan 8.190 nan 0.000 0.451 222 N N 0.592 119.279 118.700 -0.022 0.000 2.188 222 N HA -0.107 4.634 4.740 0.001 0.000 0.184 222 N C 1.648 177.157 175.510 -0.001 0.000 1.018 222 N CA 1.107 54.150 53.050 -0.012 0.000 0.858 222 N CB -0.524 37.958 38.487 -0.009 0.000 0.989 222 N HN 0.469 nan 8.380 nan 0.000 0.426 223 N N 1.270 119.972 118.700 0.002 0.000 2.142 223 N HA -0.043 4.697 4.740 0.001 0.000 0.186 223 N C 1.297 176.811 175.510 0.006 0.000 1.023 223 N CA 0.590 53.644 53.050 0.007 0.000 0.852 223 N CB -0.403 38.089 38.487 0.008 0.000 0.998 223 N HN 0.349 nan 8.380 nan 0.000 0.424 224 N N 0.615 119.313 118.700 -0.003 0.000 2.188 224 N HA -0.073 4.667 4.740 0.001 0.000 0.184 224 N C 1.714 177.225 175.510 0.002 0.000 1.018 224 N CA 0.752 53.798 53.050 -0.006 0.000 0.858 224 N CB 0.087 38.559 38.487 -0.025 0.000 0.989 224 N HN 0.026 nan 8.380 nan 0.000 0.426 225 V N 1.265 121.178 119.914 -0.002 0.000 2.427 225 V HA -0.162 3.958 4.120 0.001 0.000 0.248 225 V C 2.472 178.580 176.094 0.024 0.000 1.051 225 V CA 1.339 63.643 62.300 0.007 0.000 1.048 225 V CB -0.391 31.429 31.823 -0.005 0.000 0.666 225 V HN 0.215 nan 8.190 nan 0.000 0.456 226 R N -0.225 120.288 120.500 0.022 0.000 2.075 226 R HA -0.114 4.227 4.340 0.001 0.000 0.232 226 R C 2.165 178.492 176.300 0.045 0.000 1.126 226 R CA 1.428 57.547 56.100 0.032 0.000 0.963 226 R CB -0.420 29.896 30.300 0.026 0.000 0.858 226 R HN 0.393 nan 8.270 nan 0.000 0.435 227 L N 0.656 121.903 121.223 0.040 0.000 2.056 227 L HA -0.073 4.268 4.340 0.001 0.000 0.207 227 L C 1.932 178.842 176.870 0.066 0.000 1.078 227 L CA 1.633 56.502 54.840 0.048 0.000 0.749 227 L CB -0.655 41.425 42.059 0.035 0.000 0.901 227 L HN 0.326 nan 8.230 nan 0.000 0.433 228 L N -1.433 119.828 121.223 0.064 0.000 2.046 228 L HA -0.224 4.117 4.340 0.001 0.000 0.208 228 L C 2.444 179.372 176.870 0.096 0.000 1.077 228 L CA 1.559 56.451 54.840 0.086 0.000 0.747 228 L CB -0.268 41.841 42.059 0.084 0.000 0.896 228 L HN 0.312 nan 8.230 nan 0.000 0.432 229 S N -0.521 115.226 115.700 0.079 0.000 2.359 229 S HA -0.164 4.307 4.470 0.001 0.000 0.224 229 S C 0.854 175.512 174.600 0.096 0.000 1.035 229 S CA 0.886 59.131 58.200 0.075 0.000 1.018 229 S CB -0.287 62.947 63.200 0.056 0.000 0.876 229 S HN 0.468 nan 8.310 nan 0.000 0.448 233 L N 0.656 121.919 121.223 0.067 0.000 2.017 233 L HA -0.090 4.251 4.340 0.001 0.000 0.208 233 L C 2.074 178.866 176.870 -0.129 0.000 1.073 233 L CA 2.128 56.937 54.840 -0.052 0.000 0.745 233 L CB -0.586 41.403 42.059 -0.118 0.000 0.894 233 L HN 0.403 nan 8.230 nan 0.000 0.432 234 H N -2.021 117.100 119.070 0.086 0.000 2.536 234 H HA 0.023 4.580 4.556 0.001 0.000 0.276 234 H C -0.325 175.053 175.328 0.082 0.000 1.019 234 H CA -0.244 55.843 56.048 0.066 0.000 1.159 234 H CB -0.366 29.425 29.762 0.048 0.000 1.373 234 H HN 0.303 nan 8.280 nan 0.000 0.584 235 Y N 2.008 122.343 120.300 0.058 0.000 2.511 235 Y HA 0.070 4.620 4.550 0.001 0.000 0.332 235 Y C 0.295 176.199 175.900 0.008 0.000 1.177 235 Y CA -0.255 57.863 58.100 0.030 0.000 1.422 235 Y CB 0.851 39.311 38.460 0.000 0.000 1.271 235 Y HN -0.093 nan 8.280 nan 0.000 0.550 236 S N 5.287 120.461 115.700 -0.876 0.000 2.718 236 S HA 0.189 4.660 4.470 0.001 0.000 0.294 236 S C 0.450 174.539 174.600 -0.851 0.000 1.157 236 S CA -0.762 57.072 58.200 -0.609 0.000 1.121 236 S CB 1.141 64.154 63.200 -0.311 0.000 1.015 236 S HN 0.910 nan 8.310 nan 0.000 0.479 237 Q N 2.249 121.727 119.800 -0.536 0.000 2.290 237 Q HA -0.179 4.162 4.340 0.001 0.000 0.211 237 Q C 1.551 177.453 176.000 -0.163 0.000 0.991 237 Q CA 2.250 57.936 55.803 -0.195 0.000 0.893 237 Q CB 0.050 28.805 28.738 0.029 0.000 0.913 237 Q HN 0.815 nan 8.270 nan 0.000 0.428 238 E N -0.395 119.700 120.200 -0.175 0.000 2.110 238 E HA -0.013 4.338 4.350 0.001 0.000 0.193 238 E C -0.525 176.001 176.600 -0.124 0.000 0.950 238 E CA 0.697 57.031 56.400 -0.111 0.000 0.840 238 E CB 0.500 30.154 29.700 -0.078 0.000 0.809 238 E HN 0.177 nan 8.360 nan 0.000 0.465 239 D N 0.625 120.931 120.400 -0.156 0.000 2.524 239 D HA 0.338 4.978 4.640 0.001 0.000 0.222 239 D C -1.048 175.154 176.300 -0.163 0.000 1.142 239 D CA -0.019 53.906 54.000 -0.126 0.000 0.973 239 D CB 0.971 41.716 40.800 -0.093 0.000 1.025 239 D HN -0.171 nan 8.370 nan 0.000 0.519 240 S N 0.048 115.662 115.700 -0.144 0.000 2.548 240 S HA 0.347 4.818 4.470 0.001 0.000 0.278 240 S C -0.228 174.355 174.600 -0.028 0.000 1.150 240 S CA -0.921 57.212 58.200 -0.112 0.000 0.907 240 S CB 1.491 64.546 63.200 -0.240 0.000 1.108 240 S HN 0.347 nan 8.310 nan 0.000 0.459 241 S N 1.429 117.134 115.700 0.007 0.000 2.600 241 S HA 0.296 4.766 4.470 0.001 0.000 0.265 241 S C 0.406 175.036 174.600 0.051 0.000 1.325 241 S CA -0.338 57.876 58.200 0.024 0.000 1.002 241 S CB 0.442 63.656 63.200 0.022 0.000 0.921 241 S HN 0.682 nan 8.310 nan 0.000 0.554 242 D N 1.485 121.910 120.400 0.043 0.000 2.312 242 D HA 0.025 4.666 4.640 0.001 0.000 0.211 242 D C 1.919 178.253 176.300 0.056 0.000 0.964 242 D CA 1.059 55.090 54.000 0.052 0.000 0.877 242 D CB -0.530 40.292 40.800 0.037 0.000 0.924 242 D HN 0.802 nan 8.370 nan 0.000 0.515 243 G N 0.897 109.726 108.800 0.048 0.000 2.394 243 G HA2 -0.201 3.759 3.960 0.001 0.000 0.215 243 G HA3 -0.201 3.759 3.960 0.001 0.000 0.215 243 G C 1.385 176.322 174.900 0.062 0.000 1.165 243 G CA 0.438 45.567 45.100 0.047 0.000 0.784 243 G HN 0.138 nan 8.290 nan 0.000 0.535 244 D N 0.442 120.887 120.400 0.076 0.000 2.084 244 D HA -0.063 4.578 4.640 0.001 0.000 0.196 244 D C 2.474 178.849 176.300 0.125 0.000 0.985 244 D CA 0.653 54.713 54.000 0.101 0.000 0.826 244 D CB -0.248 40.624 40.800 0.121 0.000 0.978 244 D HN 0.143 nan 8.370 nan 0.000 0.456 245 R N 0.738 121.322 120.500 0.140 0.000 2.154 245 R HA -0.160 4.180 4.340 0.001 0.000 0.248 245 R C 2.068 178.441 176.300 0.122 0.000 1.155 245 R CA 1.230 57.412 56.100 0.138 0.000 0.979 245 R CB 0.046 30.421 30.300 0.125 0.000 0.869 245 R HN 0.074 nan 8.270 nan 0.000 0.452 246 E N 0.435 120.692 120.200 0.096 0.000 2.046 246 E HA -0.087 4.263 4.350 0.001 0.000 0.190 246 E C 0.762 177.407 176.600 0.076 0.000 0.982 246 E CA 0.477 56.924 56.400 0.079 0.000 0.800 246 E CB -0.140 29.595 29.700 0.059 0.000 0.756 246 E HN 0.296 nan 8.360 nan 0.000 0.449 250 E N 1.292 121.508 120.200 0.028 0.000 2.077 250 E HA -0.122 4.228 4.350 0.001 0.000 0.193 250 E C 1.618 178.206 176.600 -0.020 0.000 0.989 250 E CA 1.306 57.710 56.400 0.006 0.000 0.800 250 E CB 0.090 29.798 29.700 0.014 0.000 0.746 250 E HN -0.000 nan 8.360 nan 0.000 0.452 251 L N -0.021 121.198 121.223 -0.007 0.000 2.093 251 L HA -0.118 4.223 4.340 0.001 0.000 0.208 251 L C 2.079 178.913 176.870 -0.060 0.000 1.085 251 L CA 1.361 56.189 54.840 -0.019 0.000 0.755 251 L CB -0.934 41.136 42.059 0.018 0.000 0.904 251 L HN 0.145 nan 8.230 nan 0.000 0.435 252 F N 0.845 120.633 119.950 -0.271 0.000 2.113 252 F HA -0.202 4.326 4.527 0.000 0.000 0.297 252 F C 2.268 177.902 175.800 -0.277 0.000 1.103 252 F CA 1.611 59.366 58.000 -0.410 0.000 1.248 252 F CB -0.242 38.137 39.000 -1.035 0.000 0.999 252 F HN 0.147 nan 8.300 nan 0.000 0.475 253 D N 0.003 120.216 120.400 -0.310 0.000 2.117 253 D HA -0.206 4.434 4.640 0.001 0.000 0.197 253 D C 2.123 178.256 176.300 -0.279 0.000 0.987 253 D CA 1.402 55.207 54.000 -0.324 0.000 0.829 253 D CB -0.518 40.216 40.800 -0.111 0.000 0.961 253 D HN 0.335 nan 8.370 nan 0.000 0.460 254 Q N 0.453 120.142 119.800 -0.184 0.000 2.061 254 Q HA -0.133 4.208 4.340 0.001 0.000 0.204 254 Q C 2.233 178.129 176.000 -0.173 0.000 0.984 254 Q CA 1.446 57.165 55.803 -0.139 0.000 0.846 254 Q CB -0.628 28.057 28.738 -0.087 0.000 0.902 254 Q HN 0.257 nan 8.270 nan 0.000 0.421 255 C N 0.392 119.563 119.300 -0.214 0.000 2.425 255 C HA -0.097 4.364 4.460 0.001 0.000 0.277 255 C C 2.318 177.150 174.990 -0.264 0.000 1.280 255 C CA 0.902 59.793 59.018 -0.212 0.000 1.744 255 C CB -0.857 26.773 27.740 -0.183 0.000 1.989 255 C HN 0.601 nan 8.230 nan 0.000 0.491 256 E N 0.780 120.746 120.200 -0.390 0.000 2.077 256 E HA -0.165 4.185 4.350 0.001 0.000 0.193 256 E C 1.812 178.289 176.600 -0.205 0.000 0.989 256 E CA 0.962 57.159 56.400 -0.338 0.000 0.800 256 E CB -0.188 29.232 29.700 -0.465 0.000 0.746 256 E HN 0.629 nan 8.360 nan 0.000 0.452 257 N N 0.942 119.531 118.700 -0.184 0.000 2.171 257 N HA -0.107 4.634 4.740 0.001 0.000 0.184 257 N C 1.549 176.990 175.510 -0.115 0.000 1.021 257 N CA 0.897 53.874 53.050 -0.121 0.000 0.854 257 N CB -0.075 38.352 38.487 -0.100 0.000 0.994 257 N HN 0.114 nan 8.380 nan 0.000 0.426 258 K N 0.863 121.183 120.400 -0.133 0.000 2.097 258 K HA -0.096 4.225 4.320 0.001 0.000 0.206 258 K C 2.114 178.606 176.600 -0.178 0.000 1.049 258 K CA 0.790 56.999 56.287 -0.130 0.000 0.933 258 K CB -0.014 32.413 32.500 -0.122 0.000 0.717 258 K HN 0.123 nan 8.250 nan 0.000 0.442 259 R N 1.269 121.636 120.500 -0.221 0.000 2.081 259 R HA -0.098 4.243 4.340 0.001 0.000 0.235 259 R C 2.136 178.208 176.300 -0.381 0.000 1.131 259 R CA 1.343 57.222 56.100 -0.369 0.000 0.960 259 R CB 0.016 30.120 30.300 -0.327 0.000 0.856 259 R HN 0.067 nan 8.270 nan 0.000 0.436 260 R N -0.409 120.012 120.500 -0.132 0.000 2.096 260 R HA -0.118 4.222 4.340 0.001 0.000 0.235 260 R C 2.466 178.770 176.300 0.006 0.000 1.127 260 R CA 2.007 58.125 56.100 0.030 0.000 0.968 260 R CB -0.395 29.924 30.300 0.031 0.000 0.861 260 R HN 0.448 nan 8.270 nan 0.000 0.440 261 T N -0.624 113.895 114.554 -0.059 0.000 2.857 261 T HA -0.066 4.284 4.350 0.001 0.000 0.266 261 T C 1.832 176.500 174.700 -0.053 0.000 1.048 261 T CA 0.663 62.739 62.100 -0.039 0.000 1.139 261 T CB -0.053 68.787 68.868 -0.047 0.000 0.874 261 T HN -0.021 nan 8.240 nan 0.000 0.455 262 L N 0.174 121.311 121.223 -0.143 0.000 2.083 262 L HA 0.219 4.560 4.340 0.001 0.000 0.209 262 L C 2.386 179.214 176.870 -0.069 0.000 1.083 262 L CA 1.509 56.252 54.840 -0.162 0.000 0.752 262 L CB -1.118 40.766 42.059 -0.293 0.000 0.899 262 L HN 0.361 nan 8.230 nan 0.000 0.433 263 F N -0.566 119.370 119.950 -0.024 0.000 2.146 263 F HA -0.213 4.314 4.527 0.001 0.000 0.298 263 F C 2.563 178.353 175.800 -0.017 0.000 1.096 263 F CA 0.803 58.791 58.000 -0.020 0.000 1.275 263 F CB -0.193 38.794 39.000 -0.021 0.000 1.008 263 F HN 0.032 nan 8.300 nan 0.000 0.480 264 K N 0.747 121.249 120.400 0.170 0.000 2.057 264 K HA -0.191 4.130 4.320 0.001 0.000 0.207 264 K C 2.002 178.638 176.600 0.059 0.000 1.049 264 K CA 1.228 57.568 56.287 0.089 0.000 0.931 264 K CB -0.454 32.078 32.500 0.054 0.000 0.714 264 K HN 0.205 nan 8.250 nan 0.000 0.440 265 L N 1.131 122.380 121.223 0.044 0.000 2.027 265 L HA -0.087 4.254 4.340 0.001 0.000 0.206 265 L C 2.539 179.431 176.870 0.037 0.000 1.074 265 L CA 1.938 56.793 54.840 0.025 0.000 0.745 265 L CB -0.968 41.093 42.059 0.003 0.000 0.898 265 L HN 0.207 nan 8.230 nan 0.000 0.433 266 A N -0.962 121.896 122.820 0.063 0.000 1.940 266 A HA -0.246 4.075 4.320 0.001 0.000 0.219 266 A C 2.460 180.078 177.584 0.057 0.000 1.176 266 A CA 2.061 54.141 52.037 0.071 0.000 0.631 266 A CB -0.975 18.105 19.000 0.132 0.000 0.814 266 A HN 0.571 nan 8.150 nan 0.000 0.446 267 S N -0.522 115.214 115.700 0.060 0.000 2.474 267 S HA -0.102 4.368 4.470 0.001 0.000 0.235 267 S C 1.415 176.028 174.600 0.023 0.000 0.997 267 S CA 1.297 59.518 58.200 0.034 0.000 0.949 267 S CB -0.283 62.935 63.200 0.030 0.000 0.766 267 S HN 0.697 nan 8.310 nan 0.000 0.517 268 E N 0.807 121.022 120.200 0.025 0.000 2.340 268 E HA 0.068 4.419 4.350 0.001 0.000 0.194 268 E C -0.193 176.415 176.600 0.013 0.000 0.996 268 E CA 0.159 56.569 56.400 0.016 0.000 0.869 268 E CB 0.082 29.791 29.700 0.015 0.000 0.835 268 E HN 0.386 nan 8.360 nan 0.000 0.493 269 T N 2.825 117.389 114.554 0.016 0.000 2.736 269 T HA -0.024 4.326 4.350 0.001 0.000 0.275 269 T C 0.147 174.852 174.700 0.009 0.000 0.962 269 T CA 0.209 62.316 62.100 0.012 0.000 1.214 269 T CB 0.186 69.062 68.868 0.013 0.000 0.904 269 T HN 0.055 nan 8.240 nan 0.000 0.529 270 E N 2.498 122.702 120.200 0.007 0.000 2.461 270 E HA -0.068 4.283 4.350 0.001 0.000 0.263 270 E C 1.164 177.767 176.600 0.005 0.000 1.143 270 E CA -0.046 56.357 56.400 0.006 0.000 0.994 270 E CB 0.338 30.041 29.700 0.004 0.000 0.973 270 E HN 0.446 nan 8.360 nan 0.000 0.457 271 D N 1.665 122.067 120.400 0.004 0.000 2.182 271 D HA -0.177 4.464 4.640 0.001 0.000 0.201 271 D C 0.981 177.283 176.300 0.003 0.000 0.986 271 D CA 0.805 54.807 54.000 0.003 0.000 0.847 271 D CB 0.023 40.824 40.800 0.002 0.000 0.942 271 D HN 0.419 nan 8.370 nan 0.000 0.467 272 N N 1.386 120.088 118.700 0.003 0.000 2.258 272 N HA -0.171 4.570 4.740 0.001 0.000 0.187 272 N C 0.168 175.680 175.510 0.003 0.000 1.012 272 N CA 0.834 53.886 53.050 0.003 0.000 0.870 272 N CB -0.185 38.303 38.487 0.003 0.000 0.977 272 N HN 0.302 nan 8.380 nan 0.000 0.434 273 D N 1.502 121.905 120.400 0.004 0.000 3.620 273 D HA -0.124 4.516 4.640 0.001 0.000 0.237 273 D C -0.736 175.565 176.300 0.003 0.000 1.111 273 D CA 0.179 54.181 54.000 0.004 0.000 1.070 273 D CB -1.182 39.620 40.800 0.004 0.000 0.891 273 D HN 0.436 nan 8.370 nan 0.000 0.412 274 N N 1.868 120.570 118.700 0.003 0.000 3.127 274 N HA 0.046 4.786 4.740 0.001 0.000 0.317 274 N C -0.063 175.445 175.510 -0.002 0.000 1.242 274 N CA 0.454 53.505 53.050 0.001 0.000 1.203 274 N CB 0.730 39.218 38.487 0.002 0.000 1.462 274 N HN 0.378 nan 8.380 nan 0.000 0.546 275 S N 0.280 115.979 115.700 -0.003 0.000 3.386 275 S HA -0.181 4.290 4.470 0.001 0.000 0.403 275 S C 0.746 175.342 174.600 -0.008 0.000 0.893 275 S CA 0.013 58.209 58.200 -0.006 0.000 1.336 275 S CB -1.236 61.957 63.200 -0.012 0.000 0.925 275 S HN 0.580 nan 8.310 nan 0.000 0.589 276 L N 4.351 125.574 121.223 -0.001 0.000 2.141 276 L HA 0.222 4.563 4.340 0.001 0.000 0.209 276 L C 2.284 179.156 176.870 0.002 0.000 1.094 276 L CA 2.647 57.489 54.840 0.004 0.000 0.763 276 L CB -1.216 40.851 42.059 0.013 0.000 0.908 276 L HN 0.678 nan 8.230 nan 0.000 0.437 277 G N -0.650 108.150 108.800 0.000 0.000 2.507 277 G HA2 -0.321 3.640 3.960 0.001 0.000 0.221 277 G HA3 -0.321 3.640 3.960 0.001 0.000 0.221 277 G C 1.313 176.206 174.900 -0.011 0.000 1.119 277 G CA 1.055 46.154 45.100 -0.001 0.000 0.751 277 G HN 0.473 nan 8.290 nan 0.000 0.574 278 D N 0.486 120.872 120.400 -0.023 0.000 2.117 278 D HA -0.050 4.590 4.640 0.001 0.000 0.198 278 D C 2.609 178.882 176.300 -0.044 0.000 0.982 278 D CA 0.566 54.542 54.000 -0.040 0.000 0.828 278 D CB -0.074 40.691 40.800 -0.058 0.000 0.967 278 D HN 0.409 nan 8.370 nan 0.000 0.464 279 I N 0.429 120.977 120.570 -0.036 0.000 2.252 279 I HA -0.232 3.939 4.170 0.001 0.000 0.245 279 I C 2.134 178.228 176.117 -0.039 0.000 1.102 279 I CA 0.488 61.762 61.300 -0.043 0.000 1.385 279 I CB -0.062 37.922 38.000 -0.025 0.000 1.064 279 I HN -0.043 nan 8.210 nan 0.000 0.414 280 L N 0.407 121.628 121.223 -0.004 0.000 2.141 280 L HA -0.196 4.145 4.340 0.001 0.000 0.209 280 L C 2.545 179.416 176.870 0.002 0.000 1.094 280 L CA 1.631 56.486 54.840 0.023 0.000 0.763 280 L CB -0.931 41.156 42.059 0.046 0.000 0.908 280 L HN 0.257 nan 8.230 nan 0.000 0.437 281 Q N -0.303 119.490 119.800 -0.012 0.000 2.084 281 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 281 Q C 2.200 178.181 176.000 -0.032 0.000 0.978 281 Q CA 2.055 57.849 55.803 -0.016 0.000 0.844 281 Q CB -0.265 28.460 28.738 -0.021 0.000 0.898 281 Q HN 0.424 nan 8.270 nan 0.000 0.426 282 A N 0.204 122.992 122.820 -0.053 0.000 1.845 282 A HA -0.207 4.114 4.320 0.001 0.000 0.215 282 A C 2.328 179.850 177.584 -0.103 0.000 1.195 282 A CA 2.519 54.511 52.037 -0.075 0.000 0.616 282 A CB -1.395 17.551 19.000 -0.090 0.000 0.832 282 A HN 0.651 nan 8.150 nan 0.000 0.443 283 S N 0.034 115.642 115.700 -0.153 0.000 2.402 283 S HA -0.266 4.205 4.470 0.001 0.000 0.233 283 S C 1.647 176.170 174.600 -0.127 0.000 1.030 283 S CA 1.864 59.908 58.200 -0.260 0.000 1.003 283 S CB -0.612 62.316 63.200 -0.453 0.000 0.813 283 S HN 0.561 nan 8.310 nan 0.000 0.477 284 D N 1.880 122.254 120.400 -0.043 0.000 2.144 284 D HA -0.059 4.581 4.640 0.001 0.000 0.200 284 D C 1.752 178.050 176.300 -0.004 0.000 0.978 284 D CA 1.296 55.300 54.000 0.006 0.000 0.833 284 D CB -0.824 39.988 40.800 0.019 0.000 0.961 284 D HN 0.657 nan 8.370 nan 0.000 0.470 285 N N -0.878 117.808 118.700 -0.023 0.000 2.309 285 N HA -0.044 4.697 4.740 0.001 0.000 0.182 285 N C 1.801 177.300 175.510 -0.018 0.000 1.018 285 N CA 0.320 53.361 53.050 -0.016 0.000 0.876 285 N CB 0.186 38.660 38.487 -0.022 0.000 0.972 285 N HN 0.190 nan 8.380 nan 0.000 0.434 286 L N -0.024 121.171 121.223 -0.048 0.000 2.131 286 L HA -0.023 4.318 4.340 0.001 0.000 0.206 286 L C 2.261 179.120 176.870 -0.019 0.000 1.087 286 L CA 0.649 55.456 54.840 -0.055 0.000 0.767 286 L CB -0.212 41.774 42.059 -0.121 0.000 0.917 286 L HN 0.073 nan 8.230 nan 0.000 0.441 287 S N -0.268 115.428 115.700 -0.008 0.000 2.383 287 S HA -0.244 4.227 4.470 0.001 0.000 0.229 287 S C 2.039 176.674 174.600 0.059 0.000 1.030 287 S CA 1.402 59.627 58.200 0.042 0.000 1.002 287 S CB -0.256 62.984 63.200 0.068 0.000 0.829 287 S HN 0.261 nan 8.310 nan 0.000 0.467 288 R N 1.152 121.678 120.500 0.043 0.000 2.083 288 R HA -0.103 4.238 4.340 0.001 0.000 0.237 288 R C 2.093 178.432 176.300 0.066 0.000 1.137 288 R CA 1.827 57.955 56.100 0.047 0.000 0.951 288 R CB -0.629 29.689 30.300 0.031 0.000 0.851 288 R HN 0.416 nan 8.270 nan 0.000 0.434 289 V N -0.806 119.150 119.914 0.071 0.000 2.323 289 V HA -0.129 3.992 4.120 0.001 0.000 0.244 289 V C 2.296 178.505 176.094 0.192 0.000 1.041 289 V CA 1.670 64.035 62.300 0.109 0.000 1.025 289 V CB -0.756 31.125 31.823 0.096 0.000 0.656 289 V HN 0.233 nan 8.190 nan 0.000 0.451 290 I N 1.292 121.982 120.570 0.201 0.000 2.145 290 I HA -0.300 3.870 4.170 0.001 0.000 0.244 290 I C 2.610 178.942 176.117 0.358 0.000 1.075 290 I CA 2.194 63.715 61.300 0.369 0.000 1.332 290 I CB -0.623 37.481 38.000 0.175 0.000 1.033 290 I HN 0.362 nan 8.210 nan 0.000 0.410 291 N N 0.504 119.322 118.700 0.197 0.000 2.120 291 N HA -0.138 4.603 4.740 0.001 0.000 0.188 291 N C 1.983 177.550 175.510 0.096 0.000 1.024 291 N CA 1.572 54.702 53.050 0.134 0.000 0.852 291 N CB -0.377 38.162 38.487 0.087 0.000 1.003 291 N HN 0.253 nan 8.380 nan 0.000 0.424 292 S N -0.015 115.743 115.700 0.096 0.000 2.368 292 S HA -0.140 4.331 4.470 0.001 0.000 0.225 292 S C 1.743 176.340 174.600 -0.005 0.000 1.030 292 S CA 0.709 58.934 58.200 0.043 0.000 0.999 292 S CB -0.500 62.732 63.200 0.054 0.000 0.844 292 S HN 0.424 nan 8.310 nan 0.000 0.459 293 Y N 2.613 122.868 120.300 -0.075 0.000 2.070 293 Y HA -0.219 4.332 4.550 0.001 0.000 0.280 293 Y C 2.194 177.916 175.900 -0.297 0.000 1.148 293 Y CA 1.724 59.678 58.100 -0.242 0.000 1.125 293 Y CB -0.405 37.828 38.460 -0.378 0.000 0.975 293 Y HN 0.078 nan 8.280 nan 0.000 0.492 294 K N -0.997 119.356 120.400 -0.078 0.000 2.059 294 K HA -0.255 4.066 4.320 0.001 0.000 0.212 294 K C 2.153 178.661 176.600 -0.152 0.000 1.050 294 K CA 2.473 58.699 56.287 -0.101 0.000 0.927 294 K CB -0.585 31.944 32.500 0.049 0.000 0.714 294 K HN 0.575 nan 8.250 nan 0.000 0.447 295 T N -1.248 113.239 114.554 -0.112 0.000 3.035 295 T HA 0.072 4.422 4.350 0.001 0.000 0.259 295 T C 1.897 176.505 174.700 -0.153 0.000 1.078 295 T CA 0.361 62.398 62.100 -0.105 0.000 1.132 295 T CB -0.084 68.754 68.868 -0.050 0.000 0.900 295 T HN 0.084 nan 8.240 nan 0.000 0.480 296 I N 0.498 120.937 120.570 -0.218 0.000 2.339 296 I HA 0.043 4.214 4.170 0.001 0.000 0.245 296 I C 2.234 178.105 176.117 -0.411 0.000 1.096 296 I CA 0.762 61.908 61.300 -0.255 0.000 1.408 296 I CB -0.097 37.749 38.000 -0.258 0.000 1.092 296 I HN 0.186 nan 8.210 nan 0.000 0.423 297 I N 0.434 120.614 120.570 -0.651 0.000 2.628 297 I HA -0.072 4.099 4.170 0.001 0.000 0.255 297 I C 1.748 177.571 176.117 -0.489 0.000 1.119 297 I CA 1.336 62.185 61.300 -0.751 0.000 1.448 297 I CB -0.816 36.405 38.000 -1.300 0.000 1.133 297 I HN 0.265 nan 8.210 nan 0.000 0.438 298 E N 0.691 120.614 120.200 -0.461 0.000 2.476 298 E HA 0.208 4.558 4.350 0.001 0.000 0.196 298 E C 1.293 177.802 176.600 -0.152 0.000 1.029 298 E CA 0.407 56.653 56.400 -0.256 0.000 0.896 298 E CB 0.299 29.869 29.700 -0.216 0.000 1.012 298 E HN 0.497 nan 8.360 nan 0.000 0.475 299 G N 2.396 111.106 108.800 -0.149 0.000 2.225 299 G HA2 -0.373 3.587 3.960 0.001 0.000 0.272 299 G HA3 -0.373 3.587 3.960 0.001 0.000 0.272 299 G C 0.192 175.056 174.900 -0.060 0.000 0.996 299 G CA 0.470 45.517 45.100 -0.088 0.000 0.710 299 G HN 0.342 nan 8.290 nan 0.000 0.522 300 Q N -0.553 119.211 119.800 -0.060 0.000 2.274 300 Q HA 0.363 4.704 4.340 0.001 0.000 0.280 300 Q C 1.017 177.005 176.000 -0.019 0.000 1.047 300 Q CA 0.328 56.114 55.803 -0.028 0.000 0.907 300 Q CB 1.690 30.421 28.738 -0.012 0.000 1.171 300 Q HN 0.954 nan 8.270 nan 0.000 0.381 301 V N 5.393 125.300 119.914 -0.011 0.000 5.791 301 V HA -0.274 3.846 4.120 0.001 0.000 0.239 301 V C 0.132 176.220 176.094 -0.010 0.000 0.714 301 V CA 0.358 62.654 62.300 -0.006 0.000 0.851 301 V CB -1.008 30.817 31.823 0.003 0.000 0.957 301 V HN 0.630 nan 8.190 nan 0.000 0.419 302 I N 0.000 120.562 120.570 -0.014 0.000 2.984 302 I HA 0.000 4.171 4.170 0.001 0.000 0.288 302 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 302 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 302 I HN 0.000 nan 8.210 nan 0.000 0.494