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_G 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 0.156 115.854 115.700 -0.003 0.000 2.499 228 S HA 0.510 4.980 4.470 0.000 0.000 0.279 228 S C 0.934 175.532 174.600 -0.004 0.000 1.219 228 S CA 0.603 58.801 58.200 -0.004 0.000 1.062 228 S CB 1.040 64.238 63.200 -0.003 0.000 0.978 228 S HN 1.453 nan 8.310 nan 0.000 0.489 229 S N 5.143 120.840 115.700 -0.005 0.000 2.588 229 S HA 0.255 4.725 4.470 0.000 0.000 0.245 229 S C 1.226 175.822 174.600 -0.006 0.000 1.021 229 S CA -0.504 57.693 58.200 -0.005 0.000 1.006 229 S CB -0.377 62.819 63.200 -0.007 0.000 0.830 229 S HN 0.705 nan 8.310 nan 0.000 0.468 230 L N 0.530 121.750 121.223 -0.005 0.000 2.027 230 L HA 0.005 4.345 4.340 0.000 0.000 0.206 230 L C 2.382 179.251 176.870 -0.002 0.000 1.074 230 L CA 1.369 56.206 54.840 -0.005 0.000 0.745 230 L CB -0.677 41.379 42.059 -0.005 0.000 0.898 230 L HN 0.348 nan 8.230 nan 0.000 0.433 231 I N -0.508 120.062 120.570 0.000 0.000 2.163 231 I HA -0.287 3.883 4.170 0.000 0.000 0.243 231 I C 2.657 178.777 176.117 0.005 0.000 1.085 231 I CA 1.290 62.592 61.300 0.004 0.000 1.347 231 I CB -0.242 37.761 38.000 0.004 0.000 1.044 231 I HN 0.191 nan 8.210 nan 0.000 0.408 232 S N 0.645 116.347 115.700 0.003 0.000 2.368 232 S HA -0.147 4.323 4.470 0.000 0.000 0.225 232 S C 2.241 176.844 174.600 0.004 0.000 1.030 232 S CA 1.285 59.488 58.200 0.005 0.000 0.999 232 S CB -0.342 62.860 63.200 0.003 0.000 0.844 232 S HN 0.544 nan 8.310 nan 0.000 0.459 233 A N 1.057 123.875 122.820 -0.003 0.000 1.877 233 A HA -0.052 4.268 4.320 0.000 0.000 0.216 233 A C 2.350 179.931 177.584 -0.004 0.000 1.186 233 A CA 1.516 53.547 52.037 -0.011 0.000 0.620 233 A CB -0.948 18.041 19.000 -0.019 0.000 0.822 233 A HN 0.337 nan 8.150 nan 0.000 0.443 234 V N -0.610 119.305 119.914 0.002 0.000 2.343 234 V HA -0.190 3.930 4.120 0.000 0.000 0.247 234 V C 2.834 178.942 176.094 0.024 0.000 1.051 234 V CA 2.326 64.633 62.300 0.011 0.000 1.036 234 V CB -0.453 31.375 31.823 0.009 0.000 0.654 234 V HN 0.655 nan 8.190 nan 0.000 0.451 235 S N -0.548 115.165 115.700 0.023 0.000 2.368 235 S HA -0.196 4.274 4.470 0.000 0.000 0.224 235 S C 1.723 176.350 174.600 0.045 0.000 1.029 235 S CA 1.660 59.879 58.200 0.030 0.000 0.988 235 S CB -0.365 62.848 63.200 0.023 0.000 0.838 235 S HN 0.651 nan 8.310 nan 0.000 0.462 236 D N 1.133 121.557 120.400 0.041 0.000 2.117 236 D HA -0.079 4.561 4.640 0.000 0.000 0.197 236 D C 1.936 178.296 176.300 0.100 0.000 0.987 236 D CA 0.997 55.032 54.000 0.058 0.000 0.829 236 D CB -0.302 40.516 40.800 0.029 0.000 0.961 236 D HN 0.438 nan 8.370 nan 0.000 0.460 237 K N 0.105 120.549 120.400 0.072 0.000 2.026 237 K HA -0.149 4.171 4.320 0.000 0.000 0.208 237 K C 2.071 178.791 176.600 0.199 0.000 1.048 237 K CA 0.705 57.054 56.287 0.104 0.000 0.929 237 K CB -0.223 32.297 32.500 0.033 0.000 0.713 237 K HN 0.014 nan 8.250 nan 0.000 0.439 238 L N 1.555 122.854 121.223 0.126 0.000 2.046 238 L HA -0.157 4.183 4.340 0.000 0.000 0.208 238 L C 2.332 179.269 176.870 0.110 0.000 1.077 238 L CA 1.667 56.572 54.840 0.108 0.000 0.747 238 L CB -0.464 41.633 42.059 0.064 0.000 0.896 238 L HN 0.128 nan 8.230 nan 0.000 0.432 239 R N -1.747 118.820 120.500 0.112 0.000 2.081 239 R HA -0.246 4.094 4.340 0.000 0.000 0.235 239 R C 2.190 178.558 176.300 0.113 0.000 1.131 239 R CA 2.017 58.172 56.100 0.091 0.000 0.960 239 R CB -0.669 29.681 30.300 0.084 0.000 0.856 239 R HN 0.608 nan 8.270 nan 0.000 0.436 240 W N 1.626 122.926 121.300 -0.000 0.000 2.354 240 W HA -0.118 4.542 4.660 0.000 0.000 0.315 240 W C 0.867 177.385 176.519 -0.000 0.000 1.206 240 W CA 1.203 58.548 57.345 -0.000 0.000 1.290 240 W CB -0.110 29.350 29.460 -0.000 0.000 1.152 240 W HN -0.077 nan 8.180 nan 0.000 0.489 244 E N 1.905 121.853 120.200 -0.419 0.000 2.072 244 E HA 0.022 4.372 4.350 0.000 0.000 0.190 244 E C 0.426 176.886 176.600 -0.234 0.000 0.982 244 E CA 1.072 57.226 56.400 -0.409 0.000 0.803 244 E CB 0.147 29.442 29.700 -0.675 0.000 0.755 244 E HN 0.321 nan 8.360 nan 0.000 0.453 248 R N 1.525 121.984 120.500 -0.067 0.000 2.096 248 R HA 0.055 4.395 4.340 0.000 0.000 0.235 248 R C 2.250 178.526 176.300 -0.039 0.000 1.127 248 R CA 1.581 57.651 56.100 -0.050 0.000 0.968 248 R CB -0.074 30.195 30.300 -0.052 0.000 0.861 248 R HN 0.099 nan 8.270 nan 0.000 0.440 249 A N 0.631 123.427 122.820 -0.041 0.000 1.933 249 A HA -0.232 4.088 4.320 0.000 0.000 0.218 249 A C 2.073 179.640 177.584 -0.028 0.000 1.175 249 A CA 1.362 53.380 52.037 -0.031 0.000 0.628 249 A CB -0.388 18.593 19.000 -0.031 0.000 0.814 249 A HN 0.204 nan 8.150 nan 0.000 0.444 250 Q N 0.007 119.788 119.800 -0.032 0.000 2.084 250 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 250 Q C 2.049 178.035 176.000 -0.024 0.000 0.978 250 Q CA 2.212 57.998 55.803 -0.027 0.000 0.844 250 Q CB -0.636 28.084 28.738 -0.030 0.000 0.898 250 Q HN 0.556 nan 8.270 nan 0.000 0.426 251 A N -0.053 122.751 122.820 -0.026 0.000 1.902 251 A HA -0.193 4.127 4.320 0.000 0.000 0.217 251 A C 2.051 179.624 177.584 -0.019 0.000 1.181 251 A CA 1.783 53.807 52.037 -0.022 0.000 0.623 251 A CB -0.713 18.274 19.000 -0.023 0.000 0.818 251 A HN 0.432 nan 8.150 nan 0.000 0.443 252 E N 0.054 120.243 120.200 -0.019 0.000 2.077 252 E HA -0.103 4.247 4.350 0.000 0.000 0.193 252 E C 1.835 178.426 176.600 -0.015 0.000 0.989 252 E CA 1.099 57.489 56.400 -0.016 0.000 0.800 252 E CB -0.370 29.320 29.700 -0.016 0.000 0.746 252 E HN 0.604 nan 8.360 nan 0.000 0.452 253 L N 0.505 121.718 121.223 -0.016 0.000 2.141 253 L HA -0.149 4.191 4.340 0.000 0.000 0.209 253 L C 1.933 178.794 176.870 -0.014 0.000 1.094 253 L CA 0.850 55.681 54.840 -0.014 0.000 0.763 253 L CB -0.385 41.665 42.059 -0.015 0.000 0.908 253 L HN 0.134 nan 8.230 nan 0.000 0.437 254 N N 0.320 119.011 118.700 -0.015 0.000 2.120 254 N HA -0.140 4.600 4.740 0.000 0.000 0.188 254 N C 1.891 177.393 175.510 -0.013 0.000 1.024 254 N CA 1.525 54.566 53.050 -0.014 0.000 0.852 254 N CB -0.333 38.145 38.487 -0.014 0.000 1.003 254 N HN 0.304 nan 8.380 nan 0.000 0.424 255 A N 0.827 123.639 122.820 -0.013 0.000 1.930 255 A HA -0.009 4.311 4.320 0.000 0.000 0.217 255 A C 2.296 179.871 177.584 -0.014 0.000 1.175 255 A CA 0.827 52.856 52.037 -0.013 0.000 0.627 255 A CB -0.660 18.332 19.000 -0.013 0.000 0.815 255 A HN 0.220 nan 8.150 nan 0.000 0.443 256 L N -1.303 119.912 121.223 -0.013 0.000 2.201 256 L HA -0.124 4.216 4.340 0.000 0.000 0.212 256 L C 2.455 179.316 176.870 -0.014 0.000 1.105 256 L CA 1.253 56.085 54.840 -0.013 0.000 0.775 256 L CB -0.227 41.825 42.059 -0.011 0.000 0.913 256 L HN 0.242 nan 8.230 nan 0.000 0.440 257 K N 0.056 120.448 120.400 -0.014 0.000 2.097 257 K HA -0.101 4.219 4.320 0.000 0.000 0.205 257 K C 2.189 178.779 176.600 -0.016 0.000 1.050 257 K CA 1.157 57.435 56.287 -0.014 0.000 0.938 257 K CB 0.027 32.520 32.500 -0.012 0.000 0.718 257 K HN 0.173 nan 8.250 nan 0.000 0.442 258 R N -0.725 119.764 120.500 -0.017 0.000 2.075 258 R HA -0.051 4.289 4.340 0.000 0.000 0.232 258 R C 2.153 178.438 176.300 -0.025 0.000 1.126 258 R CA 1.688 57.776 56.100 -0.019 0.000 0.963 258 R CB -0.555 29.735 30.300 -0.017 0.000 0.858 258 R HN 0.152 nan 8.270 nan 0.000 0.435 259 T N 1.251 115.790 114.554 -0.024 0.000 2.746 259 T HA -0.141 4.210 4.350 0.000 0.000 0.267 259 T C 1.545 176.221 174.700 -0.039 0.000 1.039 259 T CA 1.440 63.522 62.100 -0.030 0.000 1.142 259 T CB -0.121 68.733 68.868 -0.023 0.000 0.866 259 T HN 0.388 nan 8.240 nan 0.000 0.444 260 E N 0.819 121.000 120.200 -0.032 0.000 2.077 260 E HA -0.172 4.178 4.350 0.000 0.000 0.193 260 E C 2.346 178.918 176.600 -0.047 0.000 0.989 260 E CA 1.057 57.437 56.400 -0.034 0.000 0.800 260 E CB -0.119 29.570 29.700 -0.019 0.000 0.746 260 E HN 0.587 nan 8.360 nan 0.000 0.452 261 E N 1.054 121.231 120.200 -0.038 0.000 2.077 261 E HA -0.248 4.102 4.350 0.000 0.000 0.193 261 E C 1.296 177.863 176.600 -0.055 0.000 0.989 261 E CA 1.444 57.821 56.400 -0.038 0.000 0.800 261 E CB 0.048 29.732 29.700 -0.027 0.000 0.746 261 E HN 0.149 nan 8.360 nan 0.000 0.452 262 D N 0.600 120.964 120.400 -0.059 0.000 2.178 262 D HA -0.149 4.491 4.640 0.000 0.000 0.201 262 D C 1.981 178.206 176.300 -0.125 0.000 0.980 262 D CA 0.539 54.496 54.000 -0.072 0.000 0.842 262 D CB -0.211 40.555 40.800 -0.057 0.000 0.948 262 D HN 0.195 nan 8.370 nan 0.000 0.472 263 L N 0.665 121.792 121.223 -0.161 0.000 2.027 263 L HA -0.112 4.228 4.340 0.000 0.000 0.206 263 L C 2.042 178.646 176.870 -0.443 0.000 1.074 263 L CA 1.536 56.185 54.840 -0.317 0.000 0.745 263 L CB -0.224 41.700 42.059 -0.225 0.000 0.898 263 L HN -0.218 nan 8.230 nan 0.000 0.433 264 K N 0.164 120.445 120.400 -0.198 0.000 2.002 264 K HA -0.234 4.086 4.320 0.000 0.000 0.209 264 K C 2.265 178.826 176.600 -0.066 0.000 1.048 264 K CA 1.678 57.913 56.287 -0.087 0.000 0.930 264 K CB -0.260 32.224 32.500 -0.028 0.000 0.714 264 K HN 0.238 nan 8.250 nan 0.000 0.438 265 K N -0.669 119.690 120.400 -0.069 0.000 2.044 265 K HA -0.142 4.178 4.320 0.000 0.000 0.210 265 K C 2.081 178.659 176.600 -0.036 0.000 1.049 265 K CA 1.815 58.078 56.287 -0.040 0.000 0.927 265 K CB -0.548 31.928 32.500 -0.040 0.000 0.713 265 K HN 0.332 nan 8.250 nan 0.000 0.443 266 G N -0.590 108.158 108.800 -0.087 0.000 2.418 266 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 266 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 266 G C 1.036 175.965 174.900 0.048 0.000 1.158 266 G CA 1.223 46.290 45.100 -0.054 0.000 0.771 266 G HN 0.472 nan 8.290 nan 0.000 0.545 267 H N -0.291 118.778 119.070 -0.001 0.000 2.389 267 H HA -0.003 4.553 4.556 0.000 0.000 0.299 267 H C 2.882 178.210 175.328 -0.001 0.000 1.081 267 H CA 1.029 57.076 56.048 -0.001 0.000 1.345 267 H CB 0.178 29.939 29.762 -0.001 0.000 1.393 267 H HN 0.374 nan 8.280 nan 0.000 0.520 268 Q N 0.912 120.781 119.800 0.115 0.000 2.050 268 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 268 Q C 2.110 178.135 176.000 0.043 0.000 0.980 268 Q CA 1.097 56.936 55.803 0.060 0.000 0.840 268 Q CB 0.102 28.862 28.738 0.036 0.000 0.898 268 Q HN 0.426 nan 8.270 nan 0.000 0.424 269 K N 0.488 120.910 120.400 0.037 0.000 2.057 269 K HA -0.138 4.182 4.320 0.000 0.000 0.207 269 K C 2.121 178.740 176.600 0.031 0.000 1.049 269 K CA 1.030 57.333 56.287 0.027 0.000 0.931 269 K CB -0.163 32.348 32.500 0.018 0.000 0.714 269 K HN 0.189 nan 8.250 nan 0.000 0.440 270 L N 0.780 122.031 121.223 0.048 0.000 2.046 270 L HA -0.184 4.156 4.340 0.000 0.000 0.208 270 L C 2.579 179.464 176.870 0.026 0.000 1.077 270 L CA 1.231 56.095 54.840 0.040 0.000 0.747 270 L CB -0.317 41.776 42.059 0.057 0.000 0.896 270 L HN 0.274 nan 8.230 nan 0.000 0.432 271 E N 0.257 120.475 120.200 0.030 0.000 2.077 271 E HA -0.144 4.206 4.350 0.000 0.000 0.193 271 E C 0.795 177.403 176.600 0.013 0.000 0.989 271 E CA 0.552 56.962 56.400 0.017 0.000 0.800 271 E CB 0.211 29.922 29.700 0.019 0.000 0.746 271 E HN 0.456 nan 8.360 nan 0.000 0.452 275 T N 0.759 115.314 114.554 0.002 0.000 2.652 275 T HA -0.254 4.096 4.350 0.000 0.000 0.267 275 T C 1.737 176.438 174.700 0.002 0.000 1.039 275 T CA 2.426 64.527 62.100 0.002 0.000 1.153 275 T CB -0.185 68.685 68.868 0.003 0.000 0.863 275 T HN 0.374 nan 8.240 nan 0.000 0.428 276 R N 0.433 120.934 120.500 0.003 0.000 2.094 276 R HA -0.037 4.303 4.340 0.000 0.000 0.239 276 R C 2.484 178.785 176.300 0.002 0.000 1.137 276 R CA 1.394 57.496 56.100 0.003 0.000 0.943 276 R CB -0.526 29.776 30.300 0.003 0.000 0.850 276 R HN 0.342 nan 8.270 nan 0.000 0.433 277 L N 0.100 121.324 121.223 0.002 0.000 2.083 277 L HA -0.199 4.141 4.340 0.000 0.000 0.209 277 L C 2.028 178.898 176.870 0.001 0.000 1.083 277 L CA 1.737 56.578 54.840 0.001 0.000 0.752 277 L CB -0.436 41.623 42.059 0.002 0.000 0.899 277 L HN 0.363 nan 8.230 nan 0.000 0.433 278 D N -0.676 119.724 120.400 0.000 0.000 2.117 278 D HA -0.250 4.390 4.640 0.000 0.000 0.197 278 D C 2.228 178.528 176.300 -0.000 0.000 0.987 278 D CA 1.295 55.295 54.000 -0.000 0.000 0.829 278 D CB 0.185 40.984 40.800 -0.001 0.000 0.961 278 D HN 0.210 nan 8.370 nan 0.000 0.460 279 Q N -0.237 119.564 119.800 0.000 0.000 2.079 279 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 279 Q C 2.080 178.080 176.000 0.000 0.000 0.974 279 Q CA 1.223 57.026 55.803 0.000 0.000 0.840 279 Q CB 0.071 28.810 28.738 0.001 0.000 0.898 279 Q HN 0.391 nan 8.270 nan 0.000 0.430 280 E N -0.504 119.697 120.200 0.001 0.000 2.077 280 E HA -0.187 4.163 4.350 0.000 0.000 0.193 280 E C 2.091 178.691 176.600 0.000 0.000 0.989 280 E CA 1.546 57.946 56.400 0.001 0.000 0.800 280 E CB -0.080 29.621 29.700 0.001 0.000 0.746 280 E HN 0.372 nan 8.360 nan 0.000 0.452 281 V N -0.734 119.180 119.914 0.000 0.000 2.295 281 V HA -0.183 3.937 4.120 0.000 0.000 0.246 281 V C 2.315 178.409 176.094 -0.000 0.000 1.049 281 V CA 1.725 64.025 62.300 -0.000 0.000 1.024 281 V CB -1.057 30.766 31.823 -0.000 0.000 0.648 281 V HN 0.220 nan 8.190 nan 0.000 0.447 282 A N 0.489 123.309 122.820 -0.000 0.000 1.940 282 A HA -0.276 4.044 4.320 0.000 0.000 0.219 282 A C 2.347 179.931 177.584 -0.000 0.000 1.176 282 A CA 2.183 54.220 52.037 -0.000 0.000 0.631 282 A CB -0.745 18.255 19.000 -0.000 0.000 0.814 282 A HN 0.784 nan 8.150 nan 0.000 0.446 283 E N -0.241 119.959 120.200 0.000 0.000 2.077 283 E HA -0.138 4.212 4.350 0.000 0.000 0.193 283 E C 1.831 178.431 176.600 0.000 0.000 0.989 283 E CA 1.530 57.930 56.400 0.000 0.000 0.800 283 E CB -0.151 29.549 29.700 0.000 0.000 0.746 283 E HN 0.308 nan 8.360 nan 0.000 0.452 284 V N 1.817 121.732 119.914 0.000 0.000 2.307 284 V HA -0.232 3.888 4.120 0.000 0.000 0.245 284 V C 1.922 178.016 176.094 -0.000 0.000 1.045 284 V CA 2.057 64.357 62.300 0.000 0.000 1.024 284 V CB -0.565 31.258 31.823 0.000 0.000 0.651 284 V HN 0.310 nan 8.190 nan 0.000 0.449 285 D N 0.012 120.412 120.400 -0.000 0.000 2.116 285 D HA -0.229 4.411 4.640 0.000 0.000 0.193 285 D C 2.170 178.470 176.300 -0.000 0.000 0.998 285 D CA 1.753 55.752 54.000 -0.000 0.000 0.836 285 D CB -0.154 40.646 40.800 -0.000 0.000 0.951 285 D HN 0.404 nan 8.370 nan 0.000 0.449 286 K N 0.384 120.784 120.400 -0.000 0.000 2.057 286 K HA -0.098 4.222 4.320 0.000 0.000 0.206 286 K C 1.831 178.431 176.600 -0.000 0.000 1.050 286 K CA 0.912 57.199 56.287 -0.000 0.000 0.935 286 K CB 0.144 32.644 32.500 -0.000 0.000 0.715 286 K HN -0.056 nan 8.250 nan 0.000 0.439 287 N N 0.999 119.699 118.700 -0.000 0.000 2.036 287 N HA -0.199 4.541 4.740 0.000 0.000 0.195 287 N C 1.824 177.334 175.510 -0.000 0.000 1.037 287 N CA 1.732 54.782 53.050 -0.000 0.000 0.855 287 N CB -0.289 38.199 38.487 0.000 0.000 1.033 287 N HN 0.246 nan 8.380 nan 0.000 0.423 288 I N 1.342 121.912 120.570 -0.000 0.000 2.163 288 I HA -0.237 3.933 4.170 0.000 0.000 0.243 288 I C 2.489 178.606 176.117 -0.000 0.000 1.085 288 I CA 1.134 62.434 61.300 -0.000 0.000 1.347 288 I CB -0.305 37.695 38.000 -0.000 0.000 1.044 288 I HN 0.253 nan 8.210 nan 0.000 0.408 289 E N 1.341 121.541 120.200 -0.000 0.000 2.085 289 E HA -0.239 4.111 4.350 0.000 0.000 0.194 289 E C 2.355 178.955 176.600 -0.000 0.000 0.994 289 E CA 1.366 57.766 56.400 -0.000 0.000 0.801 289 E CB -0.030 29.670 29.700 -0.000 0.000 0.743 289 E HN 0.462 nan 8.360 nan 0.000 0.453 290 L N 0.395 121.618 121.223 -0.000 0.000 2.056 290 L HA -0.168 4.172 4.340 0.000 0.000 0.207 290 L C 2.562 179.431 176.870 -0.000 0.000 1.078 290 L CA 0.730 55.570 54.840 -0.000 0.000 0.749 290 L CB -0.205 41.854 42.059 -0.000 0.000 0.901 290 L HN 0.197 nan 8.230 nan 0.000 0.433 291 L N -0.733 120.490 121.223 -0.000 0.000 2.141 291 L HA -0.187 4.153 4.340 0.000 0.000 0.209 291 L C 2.537 179.407 176.870 -0.000 0.000 1.094 291 L CA 1.140 55.980 54.840 -0.000 0.000 0.763 291 L CB -0.433 41.626 42.059 -0.000 0.000 0.908 291 L HN 0.182 nan 8.230 nan 0.000 0.437 292 K N 0.195 120.595 120.400 -0.000 0.000 2.057 292 K HA -0.169 4.151 4.320 0.000 0.000 0.206 292 K C 2.178 178.778 176.600 -0.000 0.000 1.050 292 K CA 1.206 57.493 56.287 -0.000 0.000 0.935 292 K CB -0.011 32.489 32.500 -0.000 0.000 0.715 292 K HN 0.180 nan 8.250 nan 0.000 0.439 293 K N 0.917 121.317 120.400 -0.000 0.000 2.057 293 K HA -0.180 4.140 4.320 0.000 0.000 0.207 293 K C 2.083 178.683 176.600 -0.000 0.000 1.049 293 K CA 1.301 57.587 56.287 -0.000 0.000 0.931 293 K CB 0.015 32.515 32.500 -0.000 0.000 0.714 293 K HN -0.129 nan 8.250 nan 0.000 0.440 294 K N 1.334 121.734 120.400 -0.000 0.000 2.097 294 K HA -0.152 4.168 4.320 0.000 0.000 0.206 294 K C 1.342 177.942 176.600 -0.000 0.000 1.049 294 K CA 1.810 58.097 56.287 -0.000 0.000 0.933 294 K CB -0.144 32.355 32.500 -0.000 0.000 0.717 294 K HN 0.049 nan 8.250 nan 0.000 0.442 295 D N 0.303 120.703 120.400 -0.000 0.000 2.178 295 D HA -0.103 4.537 4.640 0.000 0.000 0.202 295 D C 1.531 177.830 176.300 -0.000 0.000 0.974 295 D CA 0.942 54.942 54.000 -0.000 0.000 0.841 295 D CB 0.044 40.844 40.800 -0.000 0.000 0.953 295 D HN 0.383 nan 8.370 nan 0.000 0.478 296 E N 0.431 120.631 120.200 -0.000 0.000 2.110 296 E HA -0.149 4.201 4.350 0.000 0.000 0.193 296 E C 1.882 178.482 176.600 -0.000 0.000 0.988 296 E CA 0.728 57.128 56.400 -0.000 0.000 0.804 296 E CB 0.019 29.718 29.700 -0.000 0.000 0.745 296 E HN 0.425 nan 8.360 nan 0.000 0.458 297 E N 0.421 120.621 120.200 -0.000 0.000 2.106 297 E HA -0.169 4.181 4.350 0.000 0.000 0.192 297 E C 2.080 178.679 176.600 -0.000 0.000 0.984 297 E CA 0.528 56.928 56.400 -0.000 0.000 0.806 297 E CB 0.024 29.724 29.700 -0.000 0.000 0.750 297 E HN 0.096 nan 8.360 nan 0.000 0.458 298 L N 0.826 122.049 121.223 -0.000 0.000 2.017 298 L HA -0.169 4.171 4.340 0.000 0.000 0.208 298 L C 2.361 179.231 176.870 -0.000 0.000 1.073 298 L CA 1.511 56.350 54.840 -0.000 0.000 0.745 298 L CB -0.310 41.749 42.059 -0.000 0.000 0.894 298 L HN -0.032 nan 8.230 nan 0.000 0.432 299 S N -1.003 114.697 115.700 -0.000 0.000 2.419 299 S HA -0.184 4.286 4.470 0.000 0.000 0.233 299 S C 2.062 176.662 174.600 -0.000 0.000 1.016 299 S CA 1.252 59.452 58.200 -0.000 0.000 0.974 299 S CB -0.505 62.695 63.200 -0.000 0.000 0.786 299 S HN 0.678 nan 8.310 nan 0.000 0.492 300 S N 1.640 117.340 115.700 -0.000 0.000 2.474 300 S HA 0.117 4.587 4.470 0.000 0.000 0.235 300 S C 1.654 176.254 174.600 -0.000 0.000 0.997 300 S CA 0.645 58.845 58.200 -0.000 0.000 0.949 300 S CB -0.285 62.915 63.200 -0.000 0.000 0.766 300 S HN 0.499 nan 8.310 nan 0.000 0.517 301 A N 0.678 123.497 122.820 -0.000 0.000 2.178 301 A HA 0.490 4.810 4.320 0.000 0.000 0.211 301 A C 0.871 178.455 177.584 -0.000 0.000 1.157 301 A CA -0.258 51.779 52.037 -0.000 0.000 0.780 301 A CB -0.302 18.698 19.000 -0.000 0.000 0.828 301 A HN 0.538 nan 8.150 nan 0.000 0.476 302 L N 0.712 121.935 121.223 -0.000 0.000 2.464 302 L HA 0.166 4.506 4.340 0.000 0.000 0.264 302 L C 0.113 176.983 176.870 -0.000 0.000 1.199 302 L CA -0.678 54.162 54.840 -0.000 0.000 0.818 302 L CB 0.379 42.438 42.059 -0.000 0.000 1.102 302 L HN 0.190 nan 8.230 nan 0.000 0.473 303 E N 2.653 122.853 120.200 -0.000 0.000 2.324 303 E HA 0.224 4.574 4.350 0.000 0.000 0.271 303 E C -0.675 175.925 176.600 -0.000 0.000 1.028 303 E CA 0.250 56.650 56.400 -0.000 0.000 0.890 303 E CB 1.018 30.718 29.700 -0.000 0.000 1.004 303 E HN 0.402 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