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_E 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 0.000 174.899 174.900 -0.002 0.000 0.000 227 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 228 S N -0.456 115.243 115.700 -0.002 0.000 2.537 228 S HA 0.560 5.030 4.470 -0.000 0.000 0.275 228 S C 0.830 175.428 174.600 -0.002 0.000 1.272 228 S CA -0.076 58.122 58.200 -0.003 0.000 1.050 228 S CB 1.232 64.431 63.200 -0.002 0.000 0.961 228 S HN 0.669 nan 8.310 nan 0.000 0.496 229 S N 4.524 120.222 115.700 -0.004 0.000 2.588 229 S HA 0.289 4.759 4.470 -0.000 0.000 0.245 229 S C 1.348 175.946 174.600 -0.003 0.000 1.021 229 S CA -0.432 57.766 58.200 -0.003 0.000 1.006 229 S CB -0.274 62.922 63.200 -0.005 0.000 0.830 229 S HN 0.720 nan 8.310 nan 0.000 0.468 230 L N 0.302 121.523 121.223 -0.003 0.000 2.027 230 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 230 L C 2.013 178.884 176.870 0.001 0.000 1.074 230 L CA 1.395 56.234 54.840 -0.002 0.000 0.745 230 L CB -0.518 41.540 42.059 -0.002 0.000 0.898 230 L HN 0.394 nan 8.230 nan 0.000 0.433 231 I N -0.497 120.075 120.570 0.003 0.000 2.179 231 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 231 I C 2.654 178.776 176.117 0.008 0.000 1.088 231 I CA 1.289 62.592 61.300 0.006 0.000 1.357 231 I CB -0.235 37.768 38.000 0.006 0.000 1.051 231 I HN 0.190 nan 8.210 nan 0.000 0.409 232 S N 0.688 116.392 115.700 0.006 0.000 2.368 232 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 232 S C 2.246 176.851 174.600 0.008 0.000 1.030 232 S CA 1.302 59.507 58.200 0.007 0.000 0.999 232 S CB -0.378 62.825 63.200 0.005 0.000 0.844 232 S HN 0.545 nan 8.310 nan 0.000 0.459 233 A N 1.113 123.934 122.820 0.002 0.000 1.877 233 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 233 A C 2.362 179.948 177.584 0.004 0.000 1.186 233 A CA 1.543 53.578 52.037 -0.004 0.000 0.620 233 A CB -0.988 18.005 19.000 -0.012 0.000 0.822 233 A HN 0.333 nan 8.150 nan 0.000 0.443 234 V N -0.532 119.387 119.914 0.008 0.000 2.343 234 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 234 V C 2.847 178.959 176.094 0.029 0.000 1.051 234 V CA 2.352 64.663 62.300 0.017 0.000 1.036 234 V CB -0.484 31.347 31.823 0.013 0.000 0.654 234 V HN 0.666 nan 8.190 nan 0.000 0.451 235 S N -0.534 115.182 115.700 0.027 0.000 2.368 235 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 235 S C 1.731 176.359 174.600 0.047 0.000 1.029 235 S CA 1.725 59.944 58.200 0.033 0.000 0.988 235 S CB -0.378 62.836 63.200 0.024 0.000 0.838 235 S HN 0.654 nan 8.310 nan 0.000 0.462 236 D N 1.084 121.511 120.400 0.045 0.000 2.117 236 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 236 D C 1.941 178.304 176.300 0.106 0.000 0.987 236 D CA 1.069 55.106 54.000 0.062 0.000 0.829 236 D CB -0.321 40.500 40.800 0.034 0.000 0.961 236 D HN 0.452 nan 8.370 nan 0.000 0.460 237 K N 0.097 120.547 120.400 0.083 0.000 2.026 237 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 237 K C 2.047 178.772 176.600 0.208 0.000 1.048 237 K CA 0.716 57.076 56.287 0.121 0.000 0.929 237 K CB -0.229 32.302 32.500 0.052 0.000 0.713 237 K HN 0.011 nan 8.250 nan 0.000 0.439 238 L N 1.430 122.731 121.223 0.130 0.000 2.046 238 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 238 L C 2.305 179.237 176.870 0.103 0.000 1.077 238 L CA 1.652 56.556 54.840 0.107 0.000 0.747 238 L CB -0.478 41.619 42.059 0.063 0.000 0.896 238 L HN 0.132 nan 8.230 nan 0.000 0.432 239 R N -1.704 118.859 120.500 0.105 0.000 2.081 239 R HA -0.254 4.086 4.340 -0.000 0.000 0.235 239 R C 2.195 178.555 176.300 0.100 0.000 1.131 239 R CA 2.005 58.155 56.100 0.083 0.000 0.960 239 R CB -0.657 29.691 30.300 0.080 0.000 0.856 239 R HN 0.614 nan 8.270 nan 0.000 0.436 240 W N 1.659 122.959 121.300 -0.000 0.000 2.358 240 W HA -0.100 4.560 4.660 0.000 0.000 0.303 240 W C 0.580 177.099 176.519 -0.000 0.000 1.208 240 W CA 1.137 58.482 57.345 -0.000 0.000 1.274 240 W CB 0.003 29.463 29.460 -0.000 0.000 1.138 240 W HN -0.076 nan 8.180 nan 0.000 0.515 244 E N 1.982 121.928 120.200 -0.423 0.000 2.085 244 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 244 E C 0.317 176.778 176.600 -0.231 0.000 0.994 244 E CA 1.302 57.452 56.400 -0.418 0.000 0.801 244 E CB 0.135 29.443 29.700 -0.655 0.000 0.743 244 E HN 0.230 nan 8.360 nan 0.000 0.453 248 R N 1.707 122.166 120.500 -0.069 0.000 2.096 248 R HA 0.125 4.465 4.340 -0.000 0.000 0.235 248 R C 2.091 178.367 176.300 -0.040 0.000 1.127 248 R CA 1.919 57.988 56.100 -0.053 0.000 0.968 248 R CB -0.327 29.939 30.300 -0.057 0.000 0.861 248 R HN 0.195 nan 8.270 nan 0.000 0.440 249 A N -0.199 122.596 122.820 -0.042 0.000 1.898 249 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 249 A C 2.047 179.614 177.584 -0.028 0.000 1.181 249 A CA 1.492 53.510 52.037 -0.032 0.000 0.620 249 A CB -0.510 18.470 19.000 -0.033 0.000 0.819 249 A HN 0.313 nan 8.150 nan 0.000 0.442 250 Q N 0.021 119.802 119.800 -0.032 0.000 2.084 250 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 250 Q C 2.063 178.049 176.000 -0.024 0.000 0.978 250 Q CA 2.238 58.025 55.803 -0.027 0.000 0.844 250 Q CB -0.652 28.069 28.738 -0.029 0.000 0.898 250 Q HN 0.555 nan 8.270 nan 0.000 0.426 251 A N 0.239 123.044 122.820 -0.026 0.000 1.902 251 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 251 A C 2.049 179.622 177.584 -0.019 0.000 1.181 251 A CA 1.649 53.673 52.037 -0.021 0.000 0.623 251 A CB -0.609 18.377 19.000 -0.023 0.000 0.818 251 A HN 0.350 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 -0.116 4.234 4.350 -0.000 0.000 0.193 252 E C 2.015 178.606 176.600 -0.015 0.000 0.989 252 E CA 0.931 57.321 56.400 -0.016 0.000 0.800 252 E CB -0.373 29.317 29.700 -0.017 0.000 0.746 252 E HN 0.661 nan 8.360 nan 0.000 0.452 253 L N 1.101 122.315 121.223 -0.016 0.000 2.093 253 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 253 L C 2.012 178.874 176.870 -0.013 0.000 1.085 253 L CA 0.809 55.641 54.840 -0.014 0.000 0.755 253 L CB -0.347 41.703 42.059 -0.015 0.000 0.904 253 L HN 0.057 nan 8.230 nan 0.000 0.435 254 N N 0.286 118.977 118.700 -0.014 0.000 2.120 254 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 254 N C 1.886 177.388 175.510 -0.013 0.000 1.024 254 N CA 1.531 54.573 53.050 -0.013 0.000 0.852 254 N CB -0.343 38.136 38.487 -0.014 0.000 1.003 254 N HN 0.305 nan 8.380 nan 0.000 0.424 255 A N 0.842 123.654 122.820 -0.013 0.000 1.930 255 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 255 A C 2.308 179.884 177.584 -0.014 0.000 1.175 255 A CA 0.817 52.846 52.037 -0.013 0.000 0.627 255 A CB -0.651 18.342 19.000 -0.012 0.000 0.815 255 A HN 0.219 nan 8.150 nan 0.000 0.443 256 L N -0.659 120.556 121.223 -0.013 0.000 2.201 256 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 256 L C 2.459 179.321 176.870 -0.014 0.000 1.105 256 L CA 1.072 55.904 54.840 -0.013 0.000 0.775 256 L CB -0.275 41.778 42.059 -0.011 0.000 0.913 256 L HN 0.326 nan 8.230 nan 0.000 0.440 257 K N 0.077 120.469 120.400 -0.013 0.000 2.097 257 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 257 K C 2.200 178.790 176.600 -0.016 0.000 1.050 257 K CA 1.248 57.527 56.287 -0.013 0.000 0.938 257 K CB -0.134 32.359 32.500 -0.012 0.000 0.718 257 K HN 0.161 nan 8.250 nan 0.000 0.442 258 R N 1.227 121.717 120.500 -0.017 0.000 2.092 258 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 258 R C 1.970 178.255 176.300 -0.025 0.000 1.119 258 R CA 1.929 58.017 56.100 -0.019 0.000 0.970 258 R CB -0.641 29.649 30.300 -0.017 0.000 0.864 258 R HN -0.019 nan 8.270 nan 0.000 0.440 259 T N 0.704 115.244 114.554 -0.024 0.000 2.746 259 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 259 T C 1.345 176.021 174.700 -0.039 0.000 1.039 259 T CA 1.730 63.812 62.100 -0.030 0.000 1.142 259 T CB -0.179 68.676 68.868 -0.023 0.000 0.866 259 T HN 0.450 nan 8.240 nan 0.000 0.444 260 E N 1.047 121.229 120.200 -0.031 0.000 2.077 260 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 260 E C 2.367 178.940 176.600 -0.046 0.000 0.989 260 E CA 1.082 57.462 56.400 -0.033 0.000 0.800 260 E CB -0.109 29.580 29.700 -0.018 0.000 0.746 260 E HN 0.587 nan 8.360 nan 0.000 0.452 261 E N 0.702 120.880 120.200 -0.038 0.000 2.077 261 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 261 E C 1.683 178.251 176.600 -0.054 0.000 0.989 261 E CA 1.159 57.536 56.400 -0.037 0.000 0.800 261 E CB -0.018 29.666 29.700 -0.026 0.000 0.746 261 E HN 0.224 nan 8.360 nan 0.000 0.452 262 D N 0.587 120.951 120.400 -0.059 0.000 2.144 262 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 262 D C 1.907 178.133 176.300 -0.124 0.000 0.984 262 D CA 0.548 54.505 54.000 -0.072 0.000 0.834 262 D CB -0.141 40.625 40.800 -0.057 0.000 0.955 262 D HN 0.052 nan 8.370 nan 0.000 0.465 263 L N 0.910 122.036 121.223 -0.161 0.000 2.027 263 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 263 L C 2.147 178.751 176.870 -0.444 0.000 1.074 263 L CA 1.651 56.300 54.840 -0.319 0.000 0.745 263 L CB -0.241 41.681 42.059 -0.228 0.000 0.898 263 L HN -0.154 nan 8.230 nan 0.000 0.433 264 K N -0.623 119.658 120.400 -0.198 0.000 2.009 264 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 264 K C 2.290 178.850 176.600 -0.066 0.000 1.049 264 K CA 1.799 58.034 56.287 -0.085 0.000 0.929 264 K CB -0.106 32.377 32.500 -0.028 0.000 0.714 264 K HN 0.155 nan 8.250 nan 0.000 0.440 265 K N -0.537 119.822 120.400 -0.069 0.000 2.044 265 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 265 K C 2.084 178.661 176.600 -0.037 0.000 1.049 265 K CA 1.763 58.025 56.287 -0.041 0.000 0.927 265 K CB -0.407 32.069 32.500 -0.040 0.000 0.713 265 K HN 0.367 nan 8.250 nan 0.000 0.443 266 G N -0.440 108.308 108.800 -0.088 0.000 2.418 266 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 266 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 266 G C 1.046 175.972 174.900 0.044 0.000 1.158 266 G CA 1.223 46.290 45.100 -0.056 0.000 0.771 266 G HN 0.474 nan 8.290 nan 0.000 0.545 267 H N -0.298 118.771 119.070 -0.001 0.000 2.389 267 H HA -0.005 4.551 4.556 -0.000 0.000 0.299 267 H C 2.877 178.204 175.328 -0.001 0.000 1.081 267 H CA 1.035 57.082 56.048 -0.001 0.000 1.345 267 H CB 0.171 29.932 29.762 -0.001 0.000 1.393 267 H HN 0.370 nan 8.280 nan 0.000 0.520 268 Q N 0.868 120.738 119.800 0.116 0.000 2.079 268 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 268 Q C 2.091 178.117 176.000 0.043 0.000 0.974 268 Q CA 1.099 56.938 55.803 0.061 0.000 0.840 268 Q CB 0.117 28.876 28.738 0.036 0.000 0.898 268 Q HN 0.437 nan 8.270 nan 0.000 0.430 269 K N 0.459 120.881 120.400 0.037 0.000 2.026 269 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 269 K C 2.131 178.750 176.600 0.031 0.000 1.048 269 K CA 0.982 57.285 56.287 0.026 0.000 0.929 269 K CB -0.143 32.368 32.500 0.018 0.000 0.713 269 K HN 0.176 nan 8.250 nan 0.000 0.439 270 L N 0.896 122.147 121.223 0.048 0.000 2.046 270 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 270 L C 2.607 179.493 176.870 0.027 0.000 1.077 270 L CA 1.286 56.150 54.840 0.041 0.000 0.747 270 L CB -0.332 41.763 42.059 0.059 0.000 0.896 270 L HN 0.287 nan 8.230 nan 0.000 0.432 271 E N 0.267 120.485 120.200 0.031 0.000 2.077 271 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 271 E C 0.804 177.412 176.600 0.013 0.000 0.989 271 E CA 0.579 56.990 56.400 0.017 0.000 0.800 271 E CB 0.192 29.904 29.700 0.020 0.000 0.746 271 E HN 0.460 nan 8.360 nan 0.000 0.452 275 T N 0.790 115.346 114.554 0.002 0.000 2.652 275 T HA -0.231 4.119 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 2.338 64.439 62.100 0.001 0.000 1.153 275 T CB -0.209 68.660 68.868 0.002 0.000 0.863 275 T HN 0.363 nan 8.240 nan 0.000 0.428 276 R N 0.493 120.995 120.500 0.003 0.000 2.094 276 R HA -0.072 4.268 4.340 -0.000 0.000 0.239 276 R C 2.473 178.774 176.300 0.002 0.000 1.137 276 R CA 1.480 57.581 56.100 0.002 0.000 0.943 276 R CB -0.534 29.768 30.300 0.003 0.000 0.850 276 R HN 0.363 nan 8.270 nan 0.000 0.433 277 L N 0.093 121.317 121.223 0.002 0.000 2.093 277 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 277 L C 2.146 179.016 176.870 0.000 0.000 1.085 277 L CA 1.619 56.460 54.840 0.001 0.000 0.755 277 L CB -0.426 41.634 42.059 0.001 0.000 0.904 277 L HN 0.325 nan 8.230 nan 0.000 0.435 278 D N -0.701 119.699 120.400 0.000 0.000 2.117 278 D HA -0.268 4.372 4.640 -0.000 0.000 0.197 278 D C 2.190 178.490 176.300 -0.000 0.000 0.987 278 D CA 1.043 55.043 54.000 -0.001 0.000 0.829 278 D CB 0.191 40.990 40.800 -0.001 0.000 0.961 278 D HN 0.116 nan 8.370 nan 0.000 0.460 279 Q N 0.488 120.288 119.800 0.000 0.000 2.119 279 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 279 Q C 1.805 177.805 176.000 0.000 0.000 0.972 279 Q CA 1.471 57.274 55.803 0.000 0.000 0.847 279 Q CB -0.050 28.689 28.738 0.000 0.000 0.903 279 Q HN 0.390 nan 8.270 nan 0.000 0.433 280 E N -1.108 119.092 120.200 0.000 0.000 2.106 280 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 280 E C 1.908 178.508 176.600 0.000 0.000 0.984 280 E CA 1.279 57.680 56.400 0.001 0.000 0.806 280 E CB 0.086 29.786 29.700 0.001 0.000 0.750 280 E HN 0.191 nan 8.360 nan 0.000 0.458 281 V N 1.299 121.213 119.914 0.000 0.000 2.295 281 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 281 V C 2.333 178.426 176.094 -0.000 0.000 1.049 281 V CA 1.857 64.157 62.300 -0.000 0.000 1.024 281 V CB -0.757 31.066 31.823 -0.000 0.000 0.648 281 V HN 0.328 nan 8.190 nan 0.000 0.447 282 A N -0.156 122.663 122.820 -0.000 0.000 1.908 282 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 282 A C 2.293 179.876 177.584 -0.000 0.000 1.181 282 A CA 2.157 54.194 52.037 -0.000 0.000 0.627 282 A CB -0.552 18.448 19.000 -0.001 0.000 0.818 282 A HN 0.678 nan 8.150 nan 0.000 0.445 283 E N -0.224 119.976 120.200 -0.000 0.000 2.051 283 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 283 E C 1.835 178.435 176.600 -0.000 0.000 0.991 283 E CA 1.575 57.975 56.400 0.000 0.000 0.799 283 E CB -0.179 29.521 29.700 0.000 0.000 0.748 283 E HN 0.298 nan 8.360 nan 0.000 0.449 284 V N 1.837 121.751 119.914 -0.000 0.000 2.295 284 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 284 V C 1.963 178.057 176.094 -0.000 0.000 1.049 284 V CA 2.120 64.420 62.300 -0.000 0.000 1.024 284 V CB -0.599 31.224 31.823 0.000 0.000 0.648 284 V HN 0.325 nan 8.190 nan 0.000 0.447 285 D N -0.069 120.331 120.400 -0.000 0.000 2.116 285 D HA -0.225 4.415 4.640 -0.000 0.000 0.193 285 D C 2.184 178.484 176.300 -0.000 0.000 0.998 285 D CA 1.688 55.688 54.000 -0.000 0.000 0.836 285 D CB -0.189 40.610 40.800 -0.001 0.000 0.951 285 D HN 0.403 nan 8.370 nan 0.000 0.449 286 K N 0.270 120.670 120.400 -0.000 0.000 2.057 286 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 286 K C 1.842 178.442 176.600 -0.000 0.000 1.050 286 K CA 0.863 57.150 56.287 -0.000 0.000 0.935 286 K CB 0.160 32.660 32.500 -0.000 0.000 0.715 286 K HN -0.031 nan 8.250 nan 0.000 0.439 287 N N 1.064 119.764 118.700 -0.000 0.000 2.069 287 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 287 N C 1.704 177.214 175.510 -0.000 0.000 1.031 287 N CA 1.235 54.285 53.050 -0.000 0.000 0.852 287 N CB -0.262 38.225 38.487 0.000 0.000 1.018 287 N HN 0.147 nan 8.380 nan 0.000 0.423 288 I N 1.472 122.042 120.570 -0.000 0.000 2.179 288 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 288 I C 2.312 178.429 176.117 -0.000 0.000 1.088 288 I CA 1.053 62.352 61.300 -0.000 0.000 1.357 288 I CB -1.413 36.587 38.000 -0.000 0.000 1.051 288 I HN 0.113 nan 8.210 nan 0.000 0.409 289 E N 0.979 121.179 120.200 -0.000 0.000 2.085 289 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 289 E C 2.296 178.896 176.600 -0.000 0.000 0.994 289 E CA 1.280 57.680 56.400 -0.000 0.000 0.801 289 E CB -0.369 29.331 29.700 -0.000 0.000 0.743 289 E HN 0.453 nan 8.360 nan 0.000 0.453 290 L N -0.415 120.808 121.223 -0.000 0.000 2.093 290 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 290 L C 2.368 179.238 176.870 -0.000 0.000 1.085 290 L CA 0.784 55.624 54.840 -0.000 0.000 0.755 290 L CB -0.271 41.788 42.059 -0.000 0.000 0.904 290 L HN 0.183 nan 8.230 nan 0.000 0.435 291 L N -0.752 120.471 121.223 -0.000 0.000 2.141 291 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 291 L C 2.538 179.408 176.870 -0.000 0.000 1.094 291 L CA 1.140 55.980 54.840 -0.000 0.000 0.763 291 L CB -0.404 41.655 42.059 -0.000 0.000 0.908 291 L HN 0.182 nan 8.230 nan 0.000 0.437 292 K N 0.140 120.540 120.400 -0.000 0.000 2.057 292 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 292 K C 2.180 178.780 176.600 -0.000 0.000 1.050 292 K CA 1.156 57.443 56.287 -0.000 0.000 0.935 292 K CB 0.024 32.524 32.500 -0.000 0.000 0.715 292 K HN 0.036 nan 8.250 nan 0.000 0.439 293 K N 1.207 121.607 120.400 -0.000 0.000 2.057 293 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 293 K C 1.960 178.560 176.600 -0.000 0.000 1.049 293 K CA 1.368 57.654 56.287 -0.000 0.000 0.931 293 K CB 0.034 32.534 32.500 -0.000 0.000 0.714 293 K HN -0.154 nan 8.250 nan 0.000 0.440 294 K N 0.914 121.314 120.400 -0.000 0.000 2.097 294 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 294 K C 1.276 177.876 176.600 -0.000 0.000 1.049 294 K CA 1.858 58.145 56.287 -0.000 0.000 0.933 294 K CB -0.192 32.307 32.500 -0.000 0.000 0.717 294 K HN 0.106 nan 8.250 nan 0.000 0.442 295 D N 0.236 120.636 120.400 -0.000 0.000 2.178 295 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 295 D C 1.495 177.795 176.300 -0.000 0.000 0.974 295 D CA 0.896 54.896 54.000 -0.000 0.000 0.841 295 D CB 0.065 40.864 40.800 -0.000 0.000 0.953 295 D HN 0.368 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 -0.147 4.203 4.350 -0.000 0.000 0.193 296 E C 1.850 178.450 176.600 -0.000 0.000 0.988 296 E CA 0.729 57.129 56.400 -0.000 0.000 0.804 296 E CB 0.028 29.728 29.700 -0.000 0.000 0.745 296 E HN 0.423 nan 8.360 nan 0.000 0.458 297 E N 0.369 120.569 120.200 -0.000 0.000 2.107 297 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 297 E C 2.053 178.653 176.600 -0.000 0.000 0.982 297 E CA 0.459 56.859 56.400 -0.000 0.000 0.809 297 E CB 0.048 29.748 29.700 -0.000 0.000 0.756 297 E HN 0.096 nan 8.360 nan 0.000 0.459 298 L N 0.815 122.038 121.223 -0.000 0.000 2.017 298 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 298 L C 2.344 179.214 176.870 -0.000 0.000 1.073 298 L CA 1.490 56.330 54.840 -0.000 0.000 0.745 298 L CB -0.287 41.772 42.059 -0.000 0.000 0.894 298 L HN -0.034 nan 8.230 nan 0.000 0.432 299 S N -1.402 114.298 115.700 -0.000 0.000 2.399 299 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 299 S C 2.051 176.651 174.600 -0.000 0.000 1.022 299 S CA 1.309 59.509 58.200 -0.000 0.000 0.983 299 S CB -0.277 62.923 63.200 -0.000 0.000 0.803 299 S HN 0.400 nan 8.310 nan 0.000 0.480 300 S N 1.158 116.858 115.700 -0.000 0.000 2.474 300 S HA 0.081 4.551 4.470 -0.000 0.000 0.235 300 S C 1.874 176.474 174.600 -0.000 0.000 0.997 300 S CA 0.734 58.934 58.200 -0.000 0.000 0.949 300 S CB -0.182 63.018 63.200 -0.000 0.000 0.766 300 S HN 0.614 nan 8.310 nan 0.000 0.517 301 A N 0.194 123.014 122.820 -0.000 0.000 2.238 301 A HA 0.334 4.654 4.320 -0.000 0.000 0.210 301 A C 0.550 178.133 177.584 -0.000 0.000 1.179 301 A CA -0.018 52.019 52.037 -0.000 0.000 0.827 301 A CB -0.032 18.968 19.000 -0.000 0.000 0.856 301 A HN 0.308 nan 8.150 nan 0.000 0.488 302 L N 1.081 122.304 121.223 -0.000 0.000 2.439 302 L HA 0.207 4.547 4.340 -0.000 0.000 0.269 302 L C 0.120 176.990 176.870 -0.000 0.000 1.179 302 L CA -0.142 54.698 54.840 -0.000 0.000 0.828 302 L CB 0.275 42.334 42.059 -0.000 0.000 1.106 302 L HN 0.229 nan 8.230 nan 0.000 0.467 303 E N 4.021 124.221 120.200 -0.000 0.000 2.366 303 E HA 0.190 4.540 4.350 -0.000 0.000 0.266 303 E C -0.443 176.157 176.600 -0.000 0.000 1.015 303 E CA 0.207 56.607 56.400 -0.000 0.000 0.906 303 E CB 0.696 30.396 29.700 -0.000 0.000 0.979 303 E HN 0.405 nan 8.360 nan 0.000 0.443 304 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