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 2nps_1_B DATA FIRST_RESID 181 DATA SEQUENCE GSMRETAIQQ LEADILDVNQ IFKDLAMMIH DQGDLIDSIE ANVESSEVHV DATA SEQUENCE ERASDQLQRA AYYQKKSR 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 181 G HA2 0.000 nan 3.960 nan 0.000 0.244 181 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 181 G C 0.000 174.900 174.900 -0.001 0.000 0.946 181 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 182 S N -0.152 115.548 115.700 -0.001 0.000 2.634 182 S HA 0.230 4.700 4.470 -0.001 0.000 0.221 182 S C 1.699 176.299 174.600 -0.001 0.000 0.952 182 S CA 0.623 58.822 58.200 -0.001 0.000 0.930 182 S CB 0.266 63.466 63.200 -0.001 0.000 0.780 182 S HN 0.418 nan 8.310 nan 0.000 0.498 183 M N 1.454 121.054 119.600 -0.000 0.000 2.561 183 M HA 0.262 4.741 4.480 -0.001 0.000 0.238 183 M C 1.919 178.219 176.300 -0.000 0.000 1.131 183 M CA 0.260 55.560 55.300 -0.000 0.000 1.046 183 M CB 0.058 32.658 32.600 -0.000 0.000 1.532 183 M HN 0.366 nan 8.290 nan 0.000 0.497 184 R N -0.174 120.325 120.500 -0.001 0.000 2.282 184 R HA 0.014 4.353 4.340 -0.001 0.000 0.195 184 R C 1.631 177.930 176.300 -0.002 0.000 0.909 184 R CA 0.618 56.717 56.100 -0.001 0.000 1.039 184 R CB 0.177 30.476 30.300 -0.001 0.000 1.015 184 R HN 0.475 nan 8.270 nan 0.000 0.513 185 E N -0.190 120.009 120.200 -0.001 0.000 2.102 185 E HA -0.039 4.310 4.350 -0.001 0.000 0.190 185 E C 0.849 177.448 176.600 -0.002 0.000 0.971 185 E CA 1.270 57.669 56.400 -0.002 0.000 0.821 185 E CB 0.272 29.971 29.700 -0.002 0.000 0.777 185 E HN 0.206 nan 8.360 nan 0.000 0.460 186 T N 0.733 115.286 114.554 -0.001 0.000 2.809 186 T HA 0.010 4.359 4.350 -0.001 0.000 0.260 186 T C 1.940 176.639 174.700 -0.001 0.000 1.039 186 T CA 1.024 63.124 62.100 -0.001 0.000 1.141 186 T CB -0.258 68.609 68.868 -0.000 0.000 0.869 186 T HN 0.286 nan 8.240 nan 0.000 0.437 187 A N 1.462 124.282 122.820 -0.001 0.000 1.917 187 A HA -0.066 4.254 4.320 -0.001 0.000 0.219 187 A C 2.256 179.839 177.584 -0.002 0.000 1.182 187 A CA 1.338 53.375 52.037 -0.001 0.000 0.633 187 A CB -0.908 18.091 19.000 -0.001 0.000 0.819 187 A HN 0.529 nan 8.150 nan 0.000 0.448 188 I N -0.924 119.645 120.570 -0.002 0.000 2.614 188 I HA -0.228 3.941 4.170 -0.001 0.000 0.258 188 I C 2.709 178.824 176.117 -0.004 0.000 1.189 188 I CA 1.337 62.635 61.300 -0.004 0.000 1.462 188 I CB -0.205 37.792 38.000 -0.004 0.000 1.092 188 I HN 0.546 nan 8.210 nan 0.000 0.442 189 Q N 0.505 120.304 119.800 -0.003 0.000 2.123 189 Q HA -0.185 4.154 4.340 -0.001 0.000 0.196 189 Q C 2.162 178.161 176.000 -0.002 0.000 0.958 189 Q CA 1.027 56.828 55.803 -0.003 0.000 0.841 189 Q CB 0.168 28.905 28.738 -0.002 0.000 0.915 189 Q HN 0.535 nan 8.270 nan 0.000 0.455 190 Q N 0.303 120.103 119.800 -0.001 0.000 2.050 190 Q HA -0.198 4.141 4.340 -0.001 0.000 0.202 190 Q C 2.188 178.188 176.000 -0.000 0.000 0.980 190 Q CA 1.349 57.152 55.803 0.000 0.000 0.840 190 Q CB -0.236 28.503 28.738 0.001 0.000 0.898 190 Q HN 0.278 nan 8.270 nan 0.000 0.424 191 L N 1.430 122.652 121.223 -0.002 0.000 1.971 191 L HA -0.271 4.068 4.340 -0.001 0.000 0.215 191 L C 2.246 179.113 176.870 -0.006 0.000 1.072 191 L CA 2.122 56.960 54.840 -0.004 0.000 0.758 191 L CB -0.633 41.424 42.059 -0.005 0.000 0.889 191 L HN 0.250 nan 8.230 nan 0.000 0.433 192 E N -0.869 119.326 120.200 -0.007 0.000 2.077 192 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 192 E C 2.039 178.634 176.600 -0.008 0.000 0.989 192 E CA 1.110 57.503 56.400 -0.010 0.000 0.800 192 E CB -0.157 29.537 29.700 -0.010 0.000 0.746 192 E HN 0.644 nan 8.360 nan 0.000 0.452 193 A N 1.460 124.277 122.820 -0.004 0.000 1.883 193 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 193 A C 1.827 179.411 177.584 0.001 0.000 1.186 193 A CA 1.979 54.016 52.037 -0.001 0.000 0.624 193 A CB -0.572 18.428 19.000 0.001 0.000 0.822 193 A HN 0.243 nan 8.150 nan 0.000 0.444 194 D N -0.247 120.153 120.400 0.002 0.000 2.219 194 D HA -0.066 4.573 4.640 -0.001 0.000 0.205 194 D C 1.735 178.037 176.300 0.003 0.000 0.970 194 D CA 0.775 54.779 54.000 0.006 0.000 0.851 194 D CB -0.274 40.531 40.800 0.007 0.000 0.943 194 D HN 0.532 nan 8.370 nan 0.000 0.488 195 I N 0.209 120.774 120.570 -0.008 0.000 2.439 195 I HA -0.170 3.999 4.170 -0.001 0.000 0.251 195 I C 2.228 178.331 176.117 -0.025 0.000 1.139 195 I CA 0.426 61.712 61.300 -0.023 0.000 1.438 195 I CB 0.052 38.032 38.000 -0.033 0.000 1.085 195 I HN 0.010 nan 8.210 nan 0.000 0.427 196 L N 0.234 121.449 121.223 -0.013 0.000 2.141 196 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 196 L C 1.961 178.835 176.870 0.007 0.000 1.094 196 L CA 1.160 55.995 54.840 -0.008 0.000 0.763 196 L CB -0.436 41.620 42.059 -0.004 0.000 0.908 196 L HN 0.233 nan 8.230 nan 0.000 0.437 197 D N -0.479 119.930 120.400 0.016 0.000 2.084 197 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 197 D C 2.220 178.558 176.300 0.063 0.000 0.990 197 D CA 1.748 55.768 54.000 0.034 0.000 0.826 197 D CB -0.266 40.554 40.800 0.032 0.000 0.971 197 D HN 0.258 nan 8.370 nan 0.000 0.453 198 V N 0.256 120.206 119.914 0.061 0.000 2.287 198 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 198 V C 2.008 178.178 176.094 0.127 0.000 1.053 198 V CA 2.173 64.548 62.300 0.125 0.000 1.027 198 V CB -0.843 31.002 31.823 0.038 0.000 0.646 198 V HN 0.174 nan 8.190 nan 0.000 0.447 199 N N 0.110 118.807 118.700 -0.006 0.000 2.137 199 N HA -0.309 4.431 4.740 -0.001 0.000 0.190 199 N C 2.039 177.596 175.510 0.078 0.000 1.017 199 N CA 2.330 55.369 53.050 -0.018 0.000 0.859 199 N CB -0.151 38.310 38.487 -0.044 0.000 1.002 199 N HN 0.710 nan 8.380 nan 0.000 0.428 200 Q N 1.179 121.023 119.800 0.074 0.000 2.020 200 Q HA 0.055 4.395 4.340 -0.001 0.000 0.198 200 Q C 2.178 178.241 176.000 0.106 0.000 0.974 200 Q CA 1.290 57.137 55.803 0.072 0.000 0.829 200 Q CB -0.449 28.317 28.738 0.047 0.000 0.894 200 Q HN 0.494 nan 8.270 nan 0.000 0.433 201 I N -0.321 120.329 120.570 0.134 0.000 2.264 201 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 201 I C 1.723 177.920 176.117 0.135 0.000 1.111 201 I CA 0.938 62.308 61.300 0.117 0.000 1.382 201 I CB -0.385 37.684 38.000 0.114 0.000 1.060 201 I HN 0.113 nan 8.210 nan 0.000 0.418 202 F N 1.447 121.398 119.950 0.002 0.000 2.146 202 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 202 F C 2.505 178.307 175.800 0.002 0.000 1.096 202 F CA 1.468 59.469 58.000 0.003 0.000 1.275 202 F CB -0.455 38.546 39.000 0.002 0.000 1.008 202 F HN -0.110 nan 8.300 nan 0.000 0.480 203 K N -0.042 120.472 120.400 0.190 0.000 2.026 203 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 203 K C 1.753 178.387 176.600 0.057 0.000 1.048 203 K CA 1.677 58.022 56.287 0.097 0.000 0.929 203 K CB -0.379 32.160 32.500 0.064 0.000 0.713 203 K HN 0.094 nan 8.250 nan 0.000 0.439 204 D N 1.038 121.468 120.400 0.050 0.000 2.116 204 D HA -0.194 4.445 4.640 -0.001 0.000 0.193 204 D C 1.828 178.133 176.300 0.007 0.000 0.998 204 D CA 0.983 54.998 54.000 0.024 0.000 0.836 204 D CB -0.263 40.549 40.800 0.021 0.000 0.951 204 D HN -0.005 nan 8.370 nan 0.000 0.449 205 L N 0.639 121.852 121.223 -0.017 0.000 2.017 205 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 205 L C 2.175 179.033 176.870 -0.020 0.000 1.073 205 L CA 1.895 56.705 54.840 -0.050 0.000 0.745 205 L CB -0.812 41.162 42.059 -0.142 0.000 0.894 205 L HN 0.006 nan 8.230 nan 0.000 0.432 206 A N -0.636 122.185 122.820 0.002 0.000 1.883 206 A HA -0.309 4.010 4.320 -0.001 0.000 0.217 206 A C 2.423 180.039 177.584 0.053 0.000 1.186 206 A CA 2.356 54.413 52.037 0.032 0.000 0.624 206 A CB -0.784 18.246 19.000 0.051 0.000 0.822 206 A HN 0.621 nan 8.150 nan 0.000 0.444 207 M N -0.946 118.676 119.600 0.037 0.000 2.080 207 M HA -0.192 4.287 4.480 -0.001 0.000 0.260 207 M C 2.210 178.554 176.300 0.073 0.000 1.068 207 M CA 2.296 57.621 55.300 0.041 0.000 1.109 207 M CB -0.310 32.301 32.600 0.017 0.000 1.342 207 M HN 0.462 nan 8.290 nan 0.000 0.405 208 M N 0.214 119.839 119.600 0.042 0.000 2.080 208 M HA -0.227 4.252 4.480 -0.001 0.000 0.260 208 M C 2.121 178.443 176.300 0.037 0.000 1.068 208 M CA 1.756 57.075 55.300 0.033 0.000 1.109 208 M CB -0.627 31.979 32.600 0.009 0.000 1.342 208 M HN 0.381 nan 8.290 nan 0.000 0.405 209 I N -0.998 119.593 120.570 0.036 0.000 2.226 209 I HA -0.327 3.842 4.170 -0.001 0.000 0.245 209 I C 2.725 178.868 176.117 0.044 0.000 1.100 209 I CA 1.194 62.510 61.300 0.027 0.000 1.374 209 I CB -0.790 37.221 38.000 0.018 0.000 1.057 209 I HN 0.418 nan 8.210 nan 0.000 0.413 210 H N 1.295 120.363 119.070 -0.005 0.000 2.389 210 H HA -0.171 4.384 4.556 -0.001 0.000 0.299 210 H C 1.439 176.766 175.328 -0.001 0.000 1.081 210 H CA 1.719 57.767 56.048 -0.001 0.000 1.345 210 H CB 0.025 29.789 29.762 0.003 0.000 1.393 210 H HN 0.299 nan 8.280 nan 0.000 0.520 211 D N 0.598 121.071 120.400 0.122 0.000 2.224 211 D HA -0.102 4.538 4.640 -0.001 0.000 0.205 211 D C 2.172 178.458 176.300 -0.024 0.000 0.965 211 D CA 0.625 54.664 54.000 0.065 0.000 0.852 211 D CB -0.164 40.690 40.800 0.090 0.000 0.947 211 D HN 0.555 nan 8.370 nan 0.000 0.494 212 Q N -0.000 119.783 119.800 -0.028 0.000 2.369 212 Q HA 0.019 4.358 4.340 -0.001 0.000 0.206 212 Q C 2.089 178.052 176.000 -0.062 0.000 0.963 212 Q CA 0.823 56.605 55.803 -0.035 0.000 0.894 212 Q CB -0.047 28.678 28.738 -0.023 0.000 0.965 212 Q HN 0.228 nan 8.270 nan 0.000 0.475 213 G N 1.163 109.895 108.800 -0.112 0.000 2.498 213 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.219 213 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.219 213 G C 0.811 175.648 174.900 -0.106 0.000 1.119 213 G CA 0.778 45.801 45.100 -0.129 0.000 0.766 213 G HN 0.299 nan 8.290 nan 0.000 0.552 214 D N 0.391 120.736 120.400 -0.093 0.000 2.249 214 D HA 0.009 4.648 4.640 -0.001 0.000 0.205 214 D C 2.570 178.847 176.300 -0.038 0.000 0.962 214 D CA 0.113 54.078 54.000 -0.059 0.000 0.860 214 D CB 0.034 40.809 40.800 -0.041 0.000 0.955 214 D HN 0.316 nan 8.370 nan 0.000 0.505 215 L N 0.650 121.852 121.223 -0.035 0.000 2.056 215 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 215 L C 2.537 179.392 176.870 -0.025 0.000 1.078 215 L CA 0.741 55.567 54.840 -0.025 0.000 0.749 215 L CB -0.309 41.737 42.059 -0.021 0.000 0.901 215 L HN -0.053 nan 8.230 nan 0.000 0.433 216 I N -0.320 120.231 120.570 -0.032 0.000 2.361 216 I HA -0.299 3.870 4.170 -0.001 0.000 0.251 216 I C 2.136 178.237 176.117 -0.026 0.000 1.133 216 I CA 1.079 62.362 61.300 -0.029 0.000 1.413 216 I CB -0.374 37.605 38.000 -0.035 0.000 1.073 216 I HN 0.293 nan 8.210 nan 0.000 0.424 217 D N 0.485 120.866 120.400 -0.031 0.000 2.117 217 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 217 D C 2.356 178.647 176.300 -0.016 0.000 0.987 217 D CA 1.445 55.430 54.000 -0.024 0.000 0.829 217 D CB 0.105 40.888 40.800 -0.028 0.000 0.961 217 D HN 0.261 nan 8.370 nan 0.000 0.460 218 S N 0.555 116.246 115.700 -0.016 0.000 2.355 218 S HA -0.084 4.386 4.470 -0.001 0.000 0.222 218 S C 2.271 176.865 174.600 -0.009 0.000 1.031 218 S CA 0.465 58.659 58.200 -0.011 0.000 0.993 218 S CB -0.140 63.053 63.200 -0.012 0.000 0.859 218 S HN 0.238 nan 8.310 nan 0.000 0.453 219 I N 1.657 122.220 120.570 -0.011 0.000 2.127 219 I HA -0.256 3.913 4.170 -0.001 0.000 0.241 219 I C 2.733 178.847 176.117 -0.006 0.000 1.075 219 I CA 1.618 62.913 61.300 -0.009 0.000 1.334 219 I CB -0.378 37.616 38.000 -0.011 0.000 1.040 219 I HN 0.328 nan 8.210 nan 0.000 0.405 220 E N 0.991 121.186 120.200 -0.008 0.000 2.070 220 E HA -0.278 4.071 4.350 -0.001 0.000 0.197 220 E C 2.185 178.786 176.600 0.000 0.000 1.004 220 E CA 1.687 58.085 56.400 -0.005 0.000 0.805 220 E CB -0.105 29.590 29.700 -0.008 0.000 0.744 220 E HN 0.497 nan 8.360 nan 0.000 0.451 221 A N 0.794 123.614 122.820 -0.000 0.000 1.930 221 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 221 A C 1.971 179.561 177.584 0.010 0.000 1.175 221 A CA 1.434 53.475 52.037 0.006 0.000 0.627 221 A CB -0.544 18.458 19.000 0.004 0.000 0.815 221 A HN 0.267 nan 8.150 nan 0.000 0.443 222 N N 0.261 118.964 118.700 0.004 0.000 2.084 222 N HA -0.125 4.615 4.740 -0.001 0.000 0.190 222 N C 1.763 177.278 175.510 0.008 0.000 1.030 222 N CA 1.677 54.728 53.050 0.002 0.000 0.849 222 N CB -0.463 38.020 38.487 -0.006 0.000 1.012 222 N HN 0.262 nan 8.380 nan 0.000 0.423 223 V N 1.511 121.430 119.914 0.008 0.000 2.358 223 V HA -0.183 3.936 4.120 -0.001 0.000 0.246 223 V C 2.428 178.534 176.094 0.021 0.000 1.047 223 V CA 1.511 63.817 62.300 0.011 0.000 1.035 223 V CB -0.475 31.351 31.823 0.006 0.000 0.658 223 V HN 0.232 nan 8.190 nan 0.000 0.452 224 E N 0.481 120.693 120.200 0.021 0.000 2.049 224 E HA -0.241 4.108 4.350 -0.001 0.000 0.198 224 E C 2.467 179.097 176.600 0.050 0.000 1.007 224 E CA 2.007 58.422 56.400 0.026 0.000 0.809 224 E CB -0.670 29.042 29.700 0.020 0.000 0.749 224 E HN 0.437 nan 8.360 nan 0.000 0.450 225 S N -0.919 114.821 115.700 0.066 0.000 2.359 225 S HA -0.177 4.293 4.470 -0.001 0.000 0.224 225 S C 2.117 176.825 174.600 0.181 0.000 1.035 225 S CA 1.655 59.938 58.200 0.137 0.000 1.018 225 S CB -0.526 62.729 63.200 0.091 0.000 0.876 225 S HN 0.364 nan 8.310 nan 0.000 0.448 226 S N 1.150 116.900 115.700 0.084 0.000 2.359 226 S HA -0.115 4.355 4.470 -0.001 0.000 0.224 226 S C 1.914 176.565 174.600 0.084 0.000 1.035 226 S CA 1.230 59.471 58.200 0.069 0.000 1.018 226 S CB -0.584 62.632 63.200 0.027 0.000 0.876 226 S HN 0.536 nan 8.310 nan 0.000 0.448 227 E N 1.325 121.560 120.200 0.057 0.000 2.058 227 E HA -0.130 4.219 4.350 -0.001 0.000 0.194 227 E C 2.138 178.759 176.600 0.035 0.000 0.997 227 E CA 1.160 57.582 56.400 0.037 0.000 0.801 227 E CB -0.451 29.263 29.700 0.022 0.000 0.746 227 E HN 0.314 nan 8.360 nan 0.000 0.450 228 V N 0.445 120.382 119.914 0.038 0.000 2.343 228 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 228 V C 2.180 178.235 176.094 -0.065 0.000 1.051 228 V CA 2.265 64.551 62.300 -0.022 0.000 1.036 228 V CB -0.599 31.199 31.823 -0.042 0.000 0.654 228 V HN 0.333 nan 8.190 nan 0.000 0.451 229 H N -1.275 117.794 119.070 -0.002 0.000 2.395 229 H HA -0.040 4.515 4.556 -0.002 0.000 0.299 229 H C 2.135 177.463 175.328 -0.000 0.000 1.070 229 H CA 1.534 57.582 56.048 -0.000 0.000 1.356 229 H CB -0.090 29.673 29.762 0.000 0.000 1.401 229 H HN 0.205 nan 8.280 nan 0.000 0.524 230 V N 0.438 120.419 119.914 0.111 0.000 2.427 230 V HA -0.213 3.906 4.120 -0.001 0.000 0.248 230 V C 2.261 178.372 176.094 0.029 0.000 1.051 230 V CA 2.010 64.346 62.300 0.059 0.000 1.048 230 V CB -0.244 31.604 31.823 0.042 0.000 0.666 230 V HN 0.479 nan 8.190 nan 0.000 0.456 231 E N 0.238 120.446 120.200 0.013 0.000 2.106 231 E HA -0.251 4.098 4.350 -0.001 0.000 0.192 231 E C 2.414 179.002 176.600 -0.019 0.000 0.984 231 E CA 1.250 57.646 56.400 -0.007 0.000 0.806 231 E CB -0.092 29.599 29.700 -0.016 0.000 0.750 231 E HN 0.483 nan 8.360 nan 0.000 0.458 232 R N -0.029 120.450 120.500 -0.035 0.000 2.075 232 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 232 R C 2.195 178.487 176.300 -0.013 0.000 1.126 232 R CA 1.304 57.376 56.100 -0.047 0.000 0.963 232 R CB -0.281 29.954 30.300 -0.107 0.000 0.858 232 R HN 0.201 nan 8.270 nan 0.000 0.435 233 A N 0.447 123.274 122.820 0.012 0.000 1.933 233 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 233 A C 2.154 179.745 177.584 0.012 0.000 1.175 233 A CA 1.848 53.900 52.037 0.024 0.000 0.628 233 A CB -0.673 18.353 19.000 0.042 0.000 0.814 233 A HN 0.612 nan 8.150 nan 0.000 0.444 234 S N -0.162 115.541 115.700 0.005 0.000 2.383 234 S HA -0.177 4.292 4.470 -0.001 0.000 0.227 234 S C 1.445 176.039 174.600 -0.011 0.000 1.026 234 S CA 1.409 59.609 58.200 -0.001 0.000 0.981 234 S CB -0.469 62.729 63.200 -0.003 0.000 0.818 234 S HN 0.551 nan 8.310 nan 0.000 0.472 235 D N 0.833 121.223 120.400 -0.016 0.000 2.224 235 D HA -0.010 4.629 4.640 -0.001 0.000 0.205 235 D C 2.019 178.302 176.300 -0.028 0.000 0.965 235 D CA 0.723 54.706 54.000 -0.028 0.000 0.852 235 D CB -0.095 40.685 40.800 -0.033 0.000 0.947 235 D HN 0.402 nan 8.370 nan 0.000 0.494 236 Q N 0.279 120.072 119.800 -0.010 0.000 2.230 236 Q HA 0.032 4.371 4.340 -0.001 0.000 0.202 236 Q C 2.468 178.470 176.000 0.004 0.000 0.963 236 Q CA 0.248 56.053 55.803 0.003 0.000 0.866 236 Q CB -0.035 28.716 28.738 0.022 0.000 0.931 236 Q HN 0.390 nan 8.270 nan 0.000 0.452 237 L N 0.219 121.443 121.223 0.001 0.000 2.179 237 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 237 L C 2.368 179.232 176.870 -0.010 0.000 1.096 237 L CA 0.832 55.675 54.840 0.005 0.000 0.779 237 L CB -0.210 41.853 42.059 0.007 0.000 0.922 237 L HN 0.230 nan 8.230 nan 0.000 0.443 238 Q N -0.296 119.488 119.800 -0.027 0.000 2.119 238 Q HA -0.157 4.182 4.340 -0.001 0.000 0.201 238 Q C 2.304 178.259 176.000 -0.074 0.000 0.972 238 Q CA 1.124 56.903 55.803 -0.040 0.000 0.847 238 Q CB 0.007 28.714 28.738 -0.051 0.000 0.903 238 Q HN 0.470 nan 8.270 nan 0.000 0.433 239 R N 0.191 120.620 120.500 -0.118 0.000 2.090 239 R HA -0.037 4.302 4.340 -0.001 0.000 0.228 239 R C 2.269 178.403 176.300 -0.277 0.000 1.110 239 R CA 1.000 56.938 56.100 -0.271 0.000 0.973 239 R CB -0.286 29.885 30.300 -0.214 0.000 0.869 239 R HN 0.166 nan 8.270 nan 0.000 0.440 240 A N 1.529 124.318 122.820 -0.052 0.000 1.902 240 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 240 A C 2.401 180.012 177.584 0.046 0.000 1.181 240 A CA 1.675 53.750 52.037 0.062 0.000 0.623 240 A CB -0.602 18.437 19.000 0.066 0.000 0.818 240 A HN 0.376 nan 8.150 nan 0.000 0.443 241 A N -1.214 121.615 122.820 0.014 0.000 1.877 241 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 241 A C 2.156 179.757 177.584 0.027 0.000 1.186 241 A CA 1.781 53.831 52.037 0.022 0.000 0.620 241 A CB -0.987 18.024 19.000 0.018 0.000 0.822 241 A HN 0.794 nan 8.150 nan 0.000 0.443 242 Y N -0.569 119.655 120.300 -0.126 0.000 2.114 242 Y HA -0.322 4.227 4.550 -0.001 0.000 0.282 242 Y C 2.176 178.066 175.900 -0.017 0.000 1.165 242 Y CA 1.969 59.990 58.100 -0.131 0.000 1.148 242 Y CB -0.730 37.564 38.460 -0.277 0.000 0.972 242 Y HN 0.450 nan 8.280 nan 0.000 0.504 243 Y N -0.008 120.239 120.300 -0.087 0.000 2.333 243 Y HA -0.289 4.260 4.550 -0.001 0.000 0.290 243 Y C 2.841 178.645 175.900 -0.160 0.000 1.144 243 Y CA 0.925 58.922 58.100 -0.173 0.000 1.228 243 Y CB -0.256 38.202 38.460 -0.003 0.000 0.985 243 Y HN 0.287 nan 8.280 nan 0.000 0.542 244 Q N 1.055 120.884 119.800 0.050 0.000 2.079 244 Q HA -0.192 4.147 4.340 -0.001 0.000 0.200 244 Q C 1.799 177.774 176.000 -0.041 0.000 0.974 244 Q CA 1.474 57.284 55.803 0.011 0.000 0.840 244 Q CB 0.074 28.822 28.738 0.018 0.000 0.898 244 Q HN 0.413 nan 8.270 nan 0.000 0.430 245 K N 0.198 120.548 120.400 -0.084 0.000 2.116 245 K HA -0.074 4.246 4.320 -0.001 0.000 0.203 245 K C 1.887 178.396 176.600 -0.151 0.000 1.052 245 K CA 0.795 57.024 56.287 -0.096 0.000 0.952 245 K CB 0.012 32.465 32.500 -0.078 0.000 0.729 245 K HN 0.016 nan 8.250 nan 0.000 0.446 246 K N 1.115 121.343 120.400 -0.286 0.000 2.574 246 K HA -0.031 4.288 4.320 -0.001 0.000 0.193 246 K C 0.897 177.416 176.600 -0.135 0.000 1.035 246 K CA 0.562 56.675 56.287 -0.289 0.000 0.982 246 K CB 0.087 32.287 32.500 -0.500 0.000 0.795 246 K HN -0.115 nan 8.250 nan 0.000 0.491 247 S N 0.708 116.351 115.700 -0.094 0.000 2.596 247 S HA 0.187 4.656 4.470 -0.001 0.000 0.248 247 S C -0.823 173.751 174.600 -0.044 0.000 1.162 247 S CA -0.480 57.686 58.200 -0.057 0.000 1.185 247 S CB -0.473 62.704 63.200 -0.038 0.000 0.833 247 S HN 0.402 nan 8.310 nan 0.000 0.472 248 R N 0.000 120.472 120.500 -0.046 0.000 0.000 248 R HA 0.000 4.339 4.340 -0.001 0.000 0.000 248 R CA 0.000 56.081 56.100 -0.031 0.000 0.000 248 R CB 0.000 30.286 30.300 -0.024 0.000 0.000 248 R HN 0.000 nan 8.270 nan 0.000 0.000