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 3iv1_1_A DATA FIRST_RESID 227 DATA SEQUENCE GSSLISAVSD KLRWRXKEEX DRAQAELNAL KRTEEDLKKG HQKLEEXVTR DATA SEQUENCE LDQEVAEVDK NIELLKKKDE ELSSALEK 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 227 G HA2 0.000 nan 3.960 nan 0.000 0.000 227 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 227 G C 0.000 174.898 174.900 -0.003 0.000 0.000 227 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 228 S N 0.980 116.678 115.700 -0.002 0.000 2.510 228 S HA 0.522 4.992 4.470 -0.000 0.000 0.279 228 S C 0.729 175.328 174.600 -0.002 0.000 1.284 228 S CA 0.401 58.600 58.200 -0.003 0.000 1.059 228 S CB 1.119 64.318 63.200 -0.002 0.000 0.901 228 S HN 0.168 nan 8.310 nan 0.000 0.491 229 S N 4.829 120.527 115.700 -0.004 0.000 2.601 229 S HA 0.283 4.753 4.470 -0.000 0.000 0.244 229 S C 1.387 175.985 174.600 -0.003 0.000 1.001 229 S CA -0.442 57.756 58.200 -0.003 0.000 0.984 229 S CB -0.185 63.012 63.200 -0.005 0.000 0.842 229 S HN 0.728 nan 8.310 nan 0.000 0.474 230 L N 0.330 121.552 121.223 -0.003 0.000 2.027 230 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 230 L C 2.021 178.891 176.870 0.001 0.000 1.074 230 L CA 1.398 56.237 54.840 -0.002 0.000 0.745 230 L CB -0.525 41.532 42.059 -0.002 0.000 0.898 230 L HN 0.395 nan 8.230 nan 0.000 0.433 231 I N -0.502 120.070 120.570 0.003 0.000 2.163 231 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 231 I C 2.667 178.788 176.117 0.008 0.000 1.085 231 I CA 1.315 62.618 61.300 0.006 0.000 1.347 231 I CB -0.241 37.762 38.000 0.006 0.000 1.044 231 I HN 0.191 nan 8.210 nan 0.000 0.408 232 S N 0.646 116.350 115.700 0.006 0.000 2.368 232 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 232 S C 2.236 176.841 174.600 0.008 0.000 1.030 232 S CA 1.329 59.534 58.200 0.007 0.000 0.999 232 S CB -0.371 62.832 63.200 0.005 0.000 0.844 232 S HN 0.549 nan 8.310 nan 0.000 0.459 233 A N 1.047 123.868 122.820 0.001 0.000 1.877 233 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 233 A C 2.358 179.944 177.584 0.004 0.000 1.186 233 A CA 1.508 53.543 52.037 -0.004 0.000 0.620 233 A CB -0.961 18.031 19.000 -0.012 0.000 0.822 233 A HN 0.334 nan 8.150 nan 0.000 0.443 234 V N -0.552 119.367 119.914 0.008 0.000 2.343 234 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 234 V C 2.843 178.955 176.094 0.030 0.000 1.051 234 V CA 2.350 64.660 62.300 0.017 0.000 1.036 234 V CB -0.466 31.365 31.823 0.014 0.000 0.654 234 V HN 0.661 nan 8.190 nan 0.000 0.451 235 S N -0.577 115.139 115.700 0.027 0.000 2.368 235 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 235 S C 1.723 176.351 174.600 0.047 0.000 1.029 235 S CA 1.664 59.884 58.200 0.033 0.000 0.988 235 S CB -0.369 62.845 63.200 0.024 0.000 0.838 235 S HN 0.652 nan 8.310 nan 0.000 0.462 236 D N 1.248 121.675 120.400 0.045 0.000 2.117 236 D HA -0.054 4.585 4.640 -0.000 0.000 0.197 236 D C 2.077 178.441 176.300 0.106 0.000 0.987 236 D CA 0.828 54.865 54.000 0.062 0.000 0.829 236 D CB -0.244 40.575 40.800 0.033 0.000 0.961 236 D HN 0.186 nan 8.370 nan 0.000 0.460 237 K N 0.664 121.115 120.400 0.085 0.000 2.009 237 K HA -0.109 4.211 4.320 -0.000 0.000 0.210 237 K C 2.118 178.845 176.600 0.212 0.000 1.049 237 K CA 0.479 56.842 56.287 0.128 0.000 0.929 237 K CB -0.809 31.728 32.500 0.063 0.000 0.714 237 K HN 0.161 nan 8.250 nan 0.000 0.440 238 L N 1.456 122.757 121.223 0.130 0.000 2.042 238 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 238 L C 2.481 179.412 176.870 0.103 0.000 1.076 238 L CA 1.749 56.653 54.840 0.105 0.000 0.749 238 L CB -0.450 41.647 42.059 0.063 0.000 0.893 238 L HN 0.113 nan 8.230 nan 0.000 0.432 239 R N -1.739 118.824 120.500 0.106 0.000 2.091 239 R HA -0.256 4.084 4.340 -0.000 0.000 0.238 239 R C 2.201 178.562 176.300 0.102 0.000 1.136 239 R CA 2.035 58.186 56.100 0.085 0.000 0.959 239 R CB -0.681 29.668 30.300 0.082 0.000 0.856 239 R HN 0.617 nan 8.270 nan 0.000 0.437 240 W N 1.666 122.966 121.300 -0.000 0.000 2.358 240 W HA -0.107 4.553 4.660 0.000 0.000 0.303 240 W C 0.600 177.119 176.519 -0.000 0.000 1.208 240 W CA 1.163 58.508 57.345 -0.000 0.000 1.274 240 W CB -0.002 29.458 29.460 -0.000 0.000 1.138 240 W HN -0.069 nan 8.180 nan 0.000 0.515 244 E N 1.664 121.611 120.200 -0.422 0.000 2.085 244 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 244 E C 0.154 176.616 176.600 -0.231 0.000 0.994 244 E CA 1.266 57.416 56.400 -0.416 0.000 0.801 244 E CB 0.098 29.410 29.700 -0.647 0.000 0.743 244 E HN 0.251 nan 8.360 nan 0.000 0.453 248 R N 1.423 121.882 120.500 -0.069 0.000 2.096 248 R HA 0.107 4.447 4.340 -0.000 0.000 0.235 248 R C 2.164 178.440 176.300 -0.040 0.000 1.127 248 R CA 1.621 57.690 56.100 -0.052 0.000 0.968 248 R CB -0.114 30.154 30.300 -0.054 0.000 0.861 248 R HN 0.152 nan 8.270 nan 0.000 0.440 249 A N 0.645 123.440 122.820 -0.042 0.000 1.902 249 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 249 A C 2.084 179.651 177.584 -0.028 0.000 1.181 249 A CA 1.375 53.393 52.037 -0.032 0.000 0.623 249 A CB -0.399 18.581 19.000 -0.033 0.000 0.818 249 A HN 0.199 nan 8.150 nan 0.000 0.443 250 Q N -0.010 119.771 119.800 -0.032 0.000 2.084 250 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 250 Q C 2.074 178.060 176.000 -0.024 0.000 0.978 250 Q CA 2.258 58.045 55.803 -0.027 0.000 0.844 250 Q CB -0.660 28.061 28.738 -0.029 0.000 0.898 250 Q HN 0.556 nan 8.270 nan 0.000 0.426 251 A N 0.259 123.064 122.820 -0.026 0.000 1.902 251 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 251 A C 2.053 179.625 177.584 -0.019 0.000 1.181 251 A CA 1.670 53.694 52.037 -0.021 0.000 0.623 251 A CB -0.628 18.359 19.000 -0.023 0.000 0.818 251 A HN 0.355 nan 8.150 nan 0.000 0.443 252 E N 0.002 120.190 120.200 -0.019 0.000 2.077 252 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 252 E C 2.020 178.611 176.600 -0.015 0.000 0.989 252 E CA 0.964 57.354 56.400 -0.017 0.000 0.800 252 E CB -0.387 29.303 29.700 -0.017 0.000 0.746 252 E HN 0.661 nan 8.360 nan 0.000 0.452 253 L N 0.601 121.815 121.223 -0.016 0.000 2.093 253 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 253 L C 2.029 178.891 176.870 -0.014 0.000 1.085 253 L CA 1.040 55.872 54.840 -0.014 0.000 0.755 253 L CB -0.351 41.699 42.059 -0.015 0.000 0.904 253 L HN 0.152 nan 8.230 nan 0.000 0.435 254 N N -0.245 118.446 118.700 -0.014 0.000 2.120 254 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 254 N C 1.934 177.437 175.510 -0.013 0.000 1.024 254 N CA 0.994 54.035 53.050 -0.013 0.000 0.852 254 N CB -0.163 38.315 38.487 -0.014 0.000 1.003 254 N HN 0.315 nan 8.380 nan 0.000 0.424 255 A N 1.108 123.920 122.820 -0.013 0.000 1.930 255 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 255 A C 2.089 179.665 177.584 -0.014 0.000 1.175 255 A CA 0.932 52.961 52.037 -0.013 0.000 0.627 255 A CB -0.567 18.425 19.000 -0.012 0.000 0.815 255 A HN 0.179 nan 8.150 nan 0.000 0.443 256 L N -0.665 120.550 121.223 -0.013 0.000 2.201 256 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 256 L C 2.427 179.289 176.870 -0.014 0.000 1.105 256 L CA 1.001 55.833 54.840 -0.013 0.000 0.775 256 L CB -0.260 41.792 42.059 -0.011 0.000 0.913 256 L HN 0.311 nan 8.230 nan 0.000 0.440 257 K N -0.004 120.388 120.400 -0.013 0.000 2.097 257 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 257 K C 2.255 178.845 176.600 -0.016 0.000 1.050 257 K CA 1.052 57.331 56.287 -0.013 0.000 0.938 257 K CB -0.043 32.450 32.500 -0.012 0.000 0.718 257 K HN 0.160 nan 8.250 nan 0.000 0.442 258 R N 0.325 120.815 120.500 -0.017 0.000 2.090 258 R HA -0.022 4.318 4.340 -0.000 0.000 0.228 258 R C 2.319 178.604 176.300 -0.025 0.000 1.110 258 R CA 1.412 57.500 56.100 -0.019 0.000 0.973 258 R CB -0.635 29.655 30.300 -0.016 0.000 0.869 258 R HN 0.130 nan 8.270 nan 0.000 0.440 259 T N 1.061 115.601 114.554 -0.024 0.000 2.746 259 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 259 T C 1.558 176.235 174.700 -0.040 0.000 1.039 259 T CA 1.681 63.763 62.100 -0.030 0.000 1.142 259 T CB -0.180 68.674 68.868 -0.023 0.000 0.866 259 T HN 0.558 nan 8.240 nan 0.000 0.444 260 E N 1.506 121.687 120.200 -0.031 0.000 2.204 260 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 260 E C 1.817 178.392 176.600 -0.042 0.000 0.989 260 E CA 1.088 57.469 56.400 -0.033 0.000 0.824 260 E CB -0.232 29.458 29.700 -0.017 0.000 0.756 260 E HN 0.542 nan 8.360 nan 0.000 0.477 261 E N 0.736 120.915 120.200 -0.037 0.000 2.107 261 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 261 E C 1.548 178.116 176.600 -0.054 0.000 0.982 261 E CA 1.143 57.521 56.400 -0.037 0.000 0.809 261 E CB 0.057 29.742 29.700 -0.026 0.000 0.756 261 E HN 0.321 nan 8.360 nan 0.000 0.459 262 D N 0.651 121.015 120.400 -0.061 0.000 2.144 262 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 262 D C 1.864 178.085 176.300 -0.131 0.000 0.978 262 D CA 0.527 54.482 54.000 -0.075 0.000 0.833 262 D CB -0.113 40.651 40.800 -0.060 0.000 0.961 262 D HN 0.042 nan 8.370 nan 0.000 0.470 263 L N 0.929 122.048 121.223 -0.173 0.000 2.056 263 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 263 L C 2.151 178.730 176.870 -0.485 0.000 1.078 263 L CA 1.681 56.311 54.840 -0.350 0.000 0.749 263 L CB -0.357 41.559 42.059 -0.239 0.000 0.901 263 L HN -0.132 nan 8.230 nan 0.000 0.433 264 K N -0.574 119.702 120.400 -0.207 0.000 1.985 264 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 264 K C 2.157 178.721 176.600 -0.059 0.000 1.047 264 K CA 1.669 57.907 56.287 -0.081 0.000 0.932 264 K CB -0.087 32.396 32.500 -0.028 0.000 0.716 264 K HN 0.162 nan 8.250 nan 0.000 0.439 265 K N -0.509 119.853 120.400 -0.064 0.000 2.044 265 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 265 K C 2.194 178.774 176.600 -0.034 0.000 1.049 265 K CA 1.565 57.830 56.287 -0.037 0.000 0.927 265 K CB -0.410 32.068 32.500 -0.037 0.000 0.713 265 K HN 0.407 nan 8.250 nan 0.000 0.443 266 G N 0.292 109.041 108.800 -0.084 0.000 2.418 266 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 266 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 266 G C 1.086 176.012 174.900 0.043 0.000 1.158 266 G CA 1.009 46.076 45.100 -0.056 0.000 0.771 266 G HN 0.445 nan 8.290 nan 0.000 0.545 267 H N -0.324 118.745 119.070 -0.001 0.000 2.389 267 H HA 0.011 4.567 4.556 -0.000 0.000 0.299 267 H C 2.874 178.201 175.328 -0.001 0.000 1.081 267 H CA 0.982 57.029 56.048 -0.001 0.000 1.345 267 H CB 0.198 29.959 29.762 -0.001 0.000 1.393 267 H HN 0.370 nan 8.280 nan 0.000 0.520 268 Q N 0.912 120.781 119.800 0.115 0.000 2.046 268 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 268 Q C 2.091 178.117 176.000 0.043 0.000 0.975 268 Q CA 1.098 56.938 55.803 0.061 0.000 0.836 268 Q CB 0.109 28.869 28.738 0.036 0.000 0.896 268 Q HN 0.425 nan 8.270 nan 0.000 0.428 269 K N 0.487 120.909 120.400 0.037 0.000 2.057 269 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 269 K C 2.122 178.740 176.600 0.031 0.000 1.049 269 K CA 1.035 57.338 56.287 0.027 0.000 0.931 269 K CB -0.161 32.350 32.500 0.019 0.000 0.714 269 K HN 0.179 nan 8.250 nan 0.000 0.440 270 L N 0.820 122.072 121.223 0.048 0.000 2.046 270 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 270 L C 2.605 179.492 176.870 0.027 0.000 1.077 270 L CA 1.266 56.130 54.840 0.041 0.000 0.747 270 L CB -0.329 41.766 42.059 0.060 0.000 0.896 270 L HN 0.283 nan 8.230 nan 0.000 0.432 271 E N 0.288 120.506 120.200 0.030 0.000 2.077 271 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 271 E C 0.803 177.411 176.600 0.013 0.000 0.989 271 E CA 0.595 57.005 56.400 0.016 0.000 0.800 271 E CB 0.189 29.901 29.700 0.019 0.000 0.746 271 E HN 0.458 nan 8.360 nan 0.000 0.452 275 T N 0.795 115.350 114.554 0.002 0.000 2.652 275 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 275 T C 1.761 176.462 174.700 0.002 0.000 1.039 275 T CA 2.352 64.453 62.100 0.001 0.000 1.153 275 T CB -0.210 68.659 68.868 0.002 0.000 0.863 275 T HN 0.365 nan 8.240 nan 0.000 0.428 276 R N 0.485 120.987 120.500 0.003 0.000 2.094 276 R HA -0.071 4.269 4.340 -0.000 0.000 0.239 276 R C 2.479 178.780 176.300 0.002 0.000 1.137 276 R CA 1.479 57.580 56.100 0.002 0.000 0.943 276 R CB -0.535 29.767 30.300 0.003 0.000 0.850 276 R HN 0.363 nan 8.270 nan 0.000 0.433 277 L N 0.128 121.352 121.223 0.002 0.000 2.093 277 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 277 L C 2.155 179.025 176.870 0.000 0.000 1.085 277 L CA 1.622 56.463 54.840 0.001 0.000 0.755 277 L CB -0.430 41.630 42.059 0.001 0.000 0.904 277 L HN 0.324 nan 8.230 nan 0.000 0.435 278 D N -0.983 119.417 120.400 -0.000 0.000 2.117 278 D HA -0.233 4.407 4.640 -0.000 0.000 0.197 278 D C 2.297 178.597 176.300 -0.000 0.000 0.987 278 D CA 0.998 54.998 54.000 -0.001 0.000 0.829 278 D CB 0.176 40.975 40.800 -0.001 0.000 0.961 278 D HN 0.111 nan 8.370 nan 0.000 0.460 279 Q N 0.168 119.968 119.800 -0.000 0.000 2.119 279 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 279 Q C 2.034 178.035 176.000 0.000 0.000 0.972 279 Q CA 1.122 56.925 55.803 0.000 0.000 0.847 279 Q CB -0.044 28.694 28.738 0.000 0.000 0.903 279 Q HN 0.523 nan 8.270 nan 0.000 0.433 280 E N -0.618 119.582 120.200 0.000 0.000 2.110 280 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 280 E C 2.087 178.687 176.600 0.000 0.000 0.988 280 E CA 1.151 57.551 56.400 0.000 0.000 0.804 280 E CB 0.151 29.851 29.700 0.001 0.000 0.745 280 E HN 0.092 nan 8.360 nan 0.000 0.458 281 V N 1.301 121.215 119.914 -0.000 0.000 2.295 281 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 281 V C 2.333 178.427 176.094 -0.000 0.000 1.049 281 V CA 1.864 64.164 62.300 -0.000 0.000 1.024 281 V CB -0.758 31.065 31.823 -0.001 0.000 0.648 281 V HN 0.330 nan 8.190 nan 0.000 0.447 282 A N -0.519 122.301 122.820 -0.000 0.000 1.940 282 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 282 A C 2.190 179.774 177.584 -0.000 0.000 1.176 282 A CA 2.013 54.049 52.037 -0.000 0.000 0.631 282 A CB -0.491 18.509 19.000 -0.001 0.000 0.814 282 A HN 0.633 nan 8.150 nan 0.000 0.446 283 E N -0.542 119.658 120.200 -0.000 0.000 2.077 283 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 283 E C 2.025 178.625 176.600 -0.000 0.000 0.989 283 E CA 1.305 57.705 56.400 -0.000 0.000 0.800 283 E CB -0.234 29.466 29.700 0.000 0.000 0.746 283 E HN 0.407 nan 8.360 nan 0.000 0.452 284 V N 1.870 121.784 119.914 -0.000 0.000 2.307 284 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 284 V C 1.773 177.867 176.094 -0.000 0.000 1.045 284 V CA 1.874 64.174 62.300 -0.000 0.000 1.024 284 V CB -0.452 31.371 31.823 -0.000 0.000 0.651 284 V HN 0.208 nan 8.190 nan 0.000 0.449 285 D N -0.021 120.378 120.400 -0.000 0.000 2.116 285 D HA -0.235 4.405 4.640 -0.000 0.000 0.193 285 D C 2.172 178.472 176.300 -0.000 0.000 0.998 285 D CA 1.769 55.769 54.000 -0.000 0.000 0.836 285 D CB -0.187 40.613 40.800 -0.001 0.000 0.951 285 D HN 0.407 nan 8.370 nan 0.000 0.449 286 K N 0.286 120.686 120.400 -0.000 0.000 2.057 286 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 286 K C 1.863 178.463 176.600 -0.000 0.000 1.049 286 K CA 0.930 57.217 56.287 -0.000 0.000 0.931 286 K CB 0.151 32.650 32.500 -0.000 0.000 0.714 286 K HN -0.037 nan 8.250 nan 0.000 0.440 287 N N 1.281 119.981 118.700 -0.000 0.000 2.043 287 N HA -0.212 4.528 4.740 -0.000 0.000 0.193 287 N C 1.933 177.443 175.510 -0.000 0.000 1.037 287 N CA 1.778 54.828 53.050 -0.000 0.000 0.851 287 N CB -0.392 38.095 38.487 -0.000 0.000 1.027 287 N HN 0.408 nan 8.380 nan 0.000 0.422 288 I N 0.414 120.984 120.570 -0.000 0.000 2.286 288 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 288 I C 1.831 177.948 176.117 -0.000 0.000 1.115 288 I CA 1.557 62.857 61.300 -0.000 0.000 1.392 288 I CB -0.357 37.643 38.000 -0.000 0.000 1.065 288 I HN 0.032 nan 8.210 nan 0.000 0.418 289 E N 0.833 121.033 120.200 -0.000 0.000 2.077 289 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 289 E C 2.251 178.850 176.600 -0.000 0.000 0.989 289 E CA 1.701 58.101 56.400 -0.000 0.000 0.800 289 E CB -0.282 29.418 29.700 -0.000 0.000 0.746 289 E HN 0.579 nan 8.360 nan 0.000 0.452 290 L N 0.396 121.619 121.223 -0.000 0.000 2.093 290 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 290 L C 2.318 179.188 176.870 -0.000 0.000 1.085 290 L CA 0.802 55.642 54.840 -0.000 0.000 0.755 290 L CB -0.190 41.869 42.059 -0.000 0.000 0.904 290 L HN 0.158 nan 8.230 nan 0.000 0.435 291 L N -0.760 120.463 121.223 -0.000 0.000 2.141 291 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 291 L C 2.552 179.422 176.870 -0.000 0.000 1.094 291 L CA 1.164 56.004 54.840 -0.000 0.000 0.763 291 L CB -0.417 41.642 42.059 -0.000 0.000 0.908 291 L HN 0.180 nan 8.230 nan 0.000 0.437 292 K N 0.196 120.596 120.400 -0.000 0.000 2.025 292 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 292 K C 2.177 178.777 176.600 -0.000 0.000 1.049 292 K CA 1.165 57.452 56.287 -0.000 0.000 0.933 292 K CB -0.043 32.457 32.500 -0.000 0.000 0.714 292 K HN 0.156 nan 8.250 nan 0.000 0.438 293 K N 0.878 121.277 120.400 -0.000 0.000 2.063 293 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 293 K C 2.098 178.698 176.600 -0.000 0.000 1.048 293 K CA 1.183 57.470 56.287 -0.000 0.000 0.928 293 K CB 0.092 32.592 32.500 -0.000 0.000 0.713 293 K HN -0.071 nan 8.250 nan 0.000 0.442 294 K N 0.999 121.399 120.400 -0.000 0.000 2.097 294 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 294 K C 1.560 178.160 176.600 -0.000 0.000 1.049 294 K CA 1.468 57.755 56.287 -0.000 0.000 0.933 294 K CB -0.246 32.254 32.500 -0.000 0.000 0.717 294 K HN 0.153 nan 8.250 nan 0.000 0.442 295 D N 0.604 121.004 120.400 -0.000 0.000 2.183 295 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 295 D C 1.738 178.038 176.300 -0.000 0.000 0.969 295 D CA 0.793 54.793 54.000 -0.000 0.000 0.842 295 D CB 0.105 40.905 40.800 -0.000 0.000 0.957 295 D HN 0.321 nan 8.370 nan 0.000 0.484 296 E N 0.443 120.643 120.200 -0.000 0.000 2.110 296 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 296 E C 1.863 178.463 176.600 -0.000 0.000 0.988 296 E CA 0.734 57.134 56.400 -0.000 0.000 0.804 296 E CB 0.016 29.715 29.700 -0.000 0.000 0.745 296 E HN 0.416 nan 8.360 nan 0.000 0.458 297 E N 0.748 120.948 120.200 -0.000 0.000 2.106 297 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 297 E C 2.195 178.795 176.600 -0.000 0.000 0.984 297 E CA 0.534 56.934 56.400 -0.000 0.000 0.806 297 E CB 0.001 29.701 29.700 -0.000 0.000 0.750 297 E HN 0.216 nan 8.360 nan 0.000 0.458 298 L N 0.703 121.926 121.223 -0.000 0.000 2.027 298 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 298 L C 2.310 179.180 176.870 -0.000 0.000 1.074 298 L CA 1.083 55.923 54.840 -0.000 0.000 0.745 298 L CB -0.114 41.945 42.059 -0.000 0.000 0.898 298 L HN 0.097 nan 8.230 nan 0.000 0.433 299 S N -0.357 115.342 115.700 -0.000 0.000 2.400 299 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 299 S C 1.990 176.589 174.600 -0.000 0.000 1.025 299 S CA 1.419 59.618 58.200 -0.000 0.000 0.993 299 S CB -0.301 62.899 63.200 -0.000 0.000 0.808 299 S HN 0.687 nan 8.310 nan 0.000 0.478 300 S N 1.699 117.399 115.700 -0.000 0.000 2.474 300 S HA 0.107 4.577 4.470 -0.000 0.000 0.235 300 S C 1.681 176.281 174.600 -0.000 0.000 0.997 300 S CA 0.672 58.872 58.200 -0.000 0.000 0.949 300 S CB -0.297 62.903 63.200 -0.000 0.000 0.766 300 S HN 0.499 nan 8.310 nan 0.000 0.517 301 A N 0.723 123.543 122.820 -0.000 0.000 2.178 301 A HA 0.480 4.800 4.320 -0.000 0.000 0.211 301 A C 0.885 178.468 177.584 -0.000 0.000 1.157 301 A CA -0.230 51.807 52.037 -0.000 0.000 0.780 301 A CB -0.333 18.667 19.000 -0.000 0.000 0.828 301 A HN 0.545 nan 8.150 nan 0.000 0.476 302 L N 0.800 122.023 121.223 -0.000 0.000 2.464 302 L HA 0.159 4.499 4.340 -0.000 0.000 0.264 302 L C 0.094 176.964 176.870 -0.000 0.000 1.199 302 L CA -0.662 54.178 54.840 -0.000 0.000 0.818 302 L CB 0.380 42.439 42.059 -0.000 0.000 1.102 302 L HN 0.187 nan 8.230 nan 0.000 0.473 303 E N 2.868 123.068 120.200 -0.000 0.000 2.324 303 E HA 0.235 4.585 4.350 -0.000 0.000 0.271 303 E C -0.661 175.939 176.600 -0.000 0.000 1.028 303 E CA 0.250 56.650 56.400 -0.000 0.000 0.890 303 E CB 1.008 30.708 29.700 -0.000 0.000 1.004 303 E HN 0.408 nan 8.360 nan 0.000 0.431 304 K N 0.000 120.400 120.400 -0.000 0.000 2.780 304 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 304 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 304 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 304 K HN 0.000 nan 8.250 nan 0.000 0.543