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_F 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 -0.004 0.000 0.000 227 G CA 0.000 45.098 45.100 -0.003 0.000 0.000 228 S N -0.172 115.526 115.700 -0.003 0.000 2.513 228 S HA 0.572 5.042 4.470 -0.000 0.000 0.276 228 S C 0.877 175.475 174.600 -0.004 0.000 1.254 228 S CA -0.159 58.038 58.200 -0.004 0.000 1.053 228 S CB 1.299 64.496 63.200 -0.004 0.000 0.958 228 S HN 0.635 nan 8.310 nan 0.000 0.491 229 S N 4.542 120.239 115.700 -0.006 0.000 2.574 229 S HA 0.279 4.749 4.470 -0.000 0.000 0.242 229 S C 1.397 175.993 174.600 -0.007 0.000 0.982 229 S CA -0.403 57.793 58.200 -0.006 0.000 0.977 229 S CB -0.274 62.921 63.200 -0.009 0.000 0.814 229 S HN 0.722 nan 8.310 nan 0.000 0.464 230 L N 0.366 121.585 121.223 -0.006 0.000 2.027 230 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 230 L C 2.032 178.900 176.870 -0.003 0.000 1.074 230 L CA 1.396 56.232 54.840 -0.006 0.000 0.745 230 L CB -0.533 41.523 42.059 -0.006 0.000 0.898 230 L HN 0.383 nan 8.230 nan 0.000 0.433 231 I N -0.563 120.007 120.570 -0.000 0.000 2.179 231 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 231 I C 2.907 179.026 176.117 0.004 0.000 1.088 231 I CA 1.569 62.870 61.300 0.003 0.000 1.357 231 I CB -0.277 37.725 38.000 0.003 0.000 1.051 231 I HN 0.267 nan 8.210 nan 0.000 0.409 232 S N 0.609 116.310 115.700 0.003 0.000 2.368 232 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 232 S C 2.209 176.810 174.600 0.003 0.000 1.030 232 S CA 1.390 59.593 58.200 0.004 0.000 0.999 232 S CB -0.198 63.003 63.200 0.002 0.000 0.844 232 S HN 0.454 nan 8.310 nan 0.000 0.459 233 A N 0.802 123.619 122.820 -0.005 0.000 1.877 233 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 233 A C 2.393 179.973 177.584 -0.006 0.000 1.186 233 A CA 1.788 53.817 52.037 -0.013 0.000 0.620 233 A CB -1.145 17.841 19.000 -0.022 0.000 0.822 233 A HN 0.457 nan 8.150 nan 0.000 0.443 234 V N -0.560 119.354 119.914 0.001 0.000 2.343 234 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 234 V C 2.842 178.950 176.094 0.023 0.000 1.051 234 V CA 2.345 64.651 62.300 0.010 0.000 1.036 234 V CB -0.447 31.380 31.823 0.008 0.000 0.654 234 V HN 0.661 nan 8.190 nan 0.000 0.451 235 S N -0.574 115.140 115.700 0.022 0.000 2.368 235 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 235 S C 1.723 176.350 174.600 0.044 0.000 1.029 235 S CA 1.656 59.874 58.200 0.030 0.000 0.988 235 S CB -0.365 62.849 63.200 0.022 0.000 0.838 235 S HN 0.653 nan 8.310 nan 0.000 0.462 236 D N 1.157 121.581 120.400 0.040 0.000 2.117 236 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 236 D C 1.942 178.301 176.300 0.098 0.000 0.987 236 D CA 1.003 55.037 54.000 0.057 0.000 0.829 236 D CB -0.311 40.506 40.800 0.027 0.000 0.961 236 D HN 0.436 nan 8.370 nan 0.000 0.460 237 K N 0.083 120.525 120.400 0.069 0.000 2.026 237 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 237 K C 2.070 178.790 176.600 0.199 0.000 1.048 237 K CA 0.683 57.030 56.287 0.101 0.000 0.929 237 K CB -0.218 32.300 32.500 0.029 0.000 0.713 237 K HN 0.009 nan 8.250 nan 0.000 0.439 238 L N 1.495 122.793 121.223 0.126 0.000 2.046 238 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 238 L C 2.336 179.274 176.870 0.112 0.000 1.077 238 L CA 1.663 56.569 54.840 0.109 0.000 0.747 238 L CB -0.460 41.638 42.059 0.065 0.000 0.896 238 L HN 0.111 nan 8.230 nan 0.000 0.432 239 R N -1.799 118.769 120.500 0.113 0.000 2.081 239 R HA -0.248 4.092 4.340 -0.000 0.000 0.235 239 R C 2.170 178.540 176.300 0.117 0.000 1.131 239 R CA 2.087 58.243 56.100 0.093 0.000 0.960 239 R CB -0.681 29.670 30.300 0.085 0.000 0.856 239 R HN 0.604 nan 8.270 nan 0.000 0.436 240 W N 1.679 122.979 121.300 -0.000 0.000 2.333 240 W HA -0.169 4.491 4.660 0.000 0.000 0.316 240 W C 1.206 177.725 176.519 -0.000 0.000 1.215 240 W CA 1.241 58.586 57.345 -0.000 0.000 1.278 240 W CB -0.266 29.194 29.460 -0.000 0.000 1.154 240 W HN -0.080 nan 8.180 nan 0.000 0.486 244 E N 1.446 121.400 120.200 -0.410 0.000 2.077 244 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 244 E C 0.331 176.790 176.600 -0.234 0.000 0.989 244 E CA 1.122 57.275 56.400 -0.412 0.000 0.800 244 E CB 0.144 29.436 29.700 -0.680 0.000 0.746 244 E HN 0.288 nan 8.360 nan 0.000 0.452 248 R N 1.527 121.987 120.500 -0.066 0.000 2.075 248 R HA 0.162 4.502 4.340 -0.000 0.000 0.232 248 R C 2.202 178.479 176.300 -0.038 0.000 1.126 248 R CA 1.530 57.601 56.100 -0.049 0.000 0.963 248 R CB -0.131 30.139 30.300 -0.049 0.000 0.858 248 R HN 0.133 nan 8.270 nan 0.000 0.435 249 A N 0.958 123.754 122.820 -0.040 0.000 1.902 249 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 249 A C 2.130 179.698 177.584 -0.028 0.000 1.181 249 A CA 1.469 53.488 52.037 -0.031 0.000 0.623 249 A CB -0.416 18.565 19.000 -0.030 0.000 0.818 249 A HN 0.203 nan 8.150 nan 0.000 0.443 250 Q N -0.061 119.720 119.800 -0.031 0.000 2.084 250 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 250 Q C 2.054 178.039 176.000 -0.024 0.000 0.978 250 Q CA 2.206 57.993 55.803 -0.027 0.000 0.844 250 Q CB -0.640 28.081 28.738 -0.030 0.000 0.898 250 Q HN 0.562 nan 8.270 nan 0.000 0.426 251 A N 0.217 123.022 122.820 -0.026 0.000 1.902 251 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 251 A C 2.050 179.623 177.584 -0.019 0.000 1.181 251 A CA 1.649 53.673 52.037 -0.022 0.000 0.623 251 A CB -0.618 18.368 19.000 -0.023 0.000 0.818 251 A HN 0.348 nan 8.150 nan 0.000 0.443 252 E N 0.028 120.217 120.200 -0.019 0.000 2.077 252 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 252 E C 2.001 178.592 176.600 -0.015 0.000 0.989 252 E CA 0.961 57.352 56.400 -0.016 0.000 0.800 252 E CB -0.379 29.311 29.700 -0.016 0.000 0.746 252 E HN 0.660 nan 8.360 nan 0.000 0.452 253 L N 1.042 122.255 121.223 -0.016 0.000 2.141 253 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 253 L C 1.992 178.853 176.870 -0.014 0.000 1.094 253 L CA 0.778 55.610 54.840 -0.014 0.000 0.763 253 L CB -0.339 41.711 42.059 -0.014 0.000 0.908 253 L HN 0.055 nan 8.230 nan 0.000 0.437 254 N N 0.316 119.007 118.700 -0.015 0.000 2.120 254 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 254 N C 1.889 177.391 175.510 -0.013 0.000 1.024 254 N CA 1.521 54.562 53.050 -0.014 0.000 0.852 254 N CB -0.334 38.144 38.487 -0.014 0.000 1.003 254 N HN 0.304 nan 8.380 nan 0.000 0.424 255 A N 0.812 123.623 122.820 -0.014 0.000 1.930 255 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 255 A C 2.283 179.859 177.584 -0.014 0.000 1.175 255 A CA 0.806 52.835 52.037 -0.013 0.000 0.627 255 A CB -0.646 18.347 19.000 -0.013 0.000 0.815 255 A HN 0.221 nan 8.150 nan 0.000 0.443 256 L N -0.676 120.539 121.223 -0.013 0.000 2.275 256 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 256 L C 2.412 179.273 176.870 -0.014 0.000 1.119 256 L CA 0.991 55.823 54.840 -0.013 0.000 0.790 256 L CB -0.253 41.799 42.059 -0.011 0.000 0.919 256 L HN 0.319 nan 8.230 nan 0.000 0.443 257 K N 0.120 120.512 120.400 -0.014 0.000 2.097 257 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 257 K C 2.208 178.798 176.600 -0.017 0.000 1.050 257 K CA 1.053 57.332 56.287 -0.014 0.000 0.938 257 K CB -0.040 32.453 32.500 -0.012 0.000 0.718 257 K HN 0.323 nan 8.250 nan 0.000 0.442 258 R N 0.167 120.657 120.500 -0.017 0.000 2.090 258 R HA -0.036 4.304 4.340 -0.000 0.000 0.228 258 R C 2.340 178.626 176.300 -0.025 0.000 1.110 258 R CA 1.456 57.545 56.100 -0.019 0.000 0.973 258 R CB -0.401 29.889 30.300 -0.017 0.000 0.869 258 R HN 0.100 nan 8.270 nan 0.000 0.440 259 T N 0.847 115.386 114.554 -0.024 0.000 2.788 259 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 259 T C 1.481 176.157 174.700 -0.039 0.000 1.044 259 T CA 1.288 63.370 62.100 -0.030 0.000 1.139 259 T CB -0.090 68.764 68.868 -0.023 0.000 0.867 259 T HN 0.346 nan 8.240 nan 0.000 0.454 260 E N 0.751 120.932 120.200 -0.032 0.000 2.051 260 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 260 E C 2.357 178.929 176.600 -0.046 0.000 0.991 260 E CA 1.063 57.443 56.400 -0.034 0.000 0.799 260 E CB -0.090 29.599 29.700 -0.019 0.000 0.748 260 E HN 0.566 nan 8.360 nan 0.000 0.449 261 E N 0.861 121.038 120.200 -0.038 0.000 2.058 261 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 261 E C 1.342 177.909 176.600 -0.055 0.000 0.997 261 E CA 1.494 57.871 56.400 -0.038 0.000 0.801 261 E CB 0.048 29.732 29.700 -0.027 0.000 0.746 261 E HN 0.156 nan 8.360 nan 0.000 0.450 262 D N 0.542 120.907 120.400 -0.059 0.000 2.178 262 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 262 D C 1.971 178.198 176.300 -0.123 0.000 0.980 262 D CA 0.544 54.502 54.000 -0.071 0.000 0.842 262 D CB -0.209 40.557 40.800 -0.056 0.000 0.948 262 D HN 0.193 nan 8.370 nan 0.000 0.472 263 L N 0.653 121.781 121.223 -0.159 0.000 2.027 263 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 263 L C 2.037 178.642 176.870 -0.442 0.000 1.074 263 L CA 1.527 56.179 54.840 -0.313 0.000 0.745 263 L CB -0.219 41.706 42.059 -0.224 0.000 0.898 263 L HN -0.216 nan 8.230 nan 0.000 0.433 264 K N 0.161 120.441 120.400 -0.200 0.000 2.002 264 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 264 K C 2.253 178.812 176.600 -0.069 0.000 1.048 264 K CA 1.653 57.886 56.287 -0.091 0.000 0.930 264 K CB -0.250 32.232 32.500 -0.030 0.000 0.714 264 K HN 0.258 nan 8.250 nan 0.000 0.438 265 K N -0.667 119.691 120.400 -0.070 0.000 2.044 265 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 265 K C 2.084 178.661 176.600 -0.039 0.000 1.049 265 K CA 1.752 58.014 56.287 -0.041 0.000 0.927 265 K CB -0.485 31.990 32.500 -0.041 0.000 0.713 265 K HN 0.333 nan 8.250 nan 0.000 0.443 266 G N -0.505 108.241 108.800 -0.089 0.000 2.418 266 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 266 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 266 G C 1.032 175.958 174.900 0.045 0.000 1.158 266 G CA 1.164 46.230 45.100 -0.056 0.000 0.771 266 G HN 0.470 nan 8.290 nan 0.000 0.545 267 H N -0.300 118.769 119.070 -0.001 0.000 2.389 267 H HA -0.000 4.556 4.556 -0.000 0.000 0.299 267 H C 2.876 178.203 175.328 -0.001 0.000 1.081 267 H CA 1.015 57.063 56.048 -0.001 0.000 1.345 267 H CB 0.186 29.947 29.762 -0.001 0.000 1.393 267 H HN 0.373 nan 8.280 nan 0.000 0.520 268 Q N 0.898 120.766 119.800 0.113 0.000 2.079 268 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 268 Q C 2.101 178.127 176.000 0.042 0.000 0.974 268 Q CA 1.079 56.918 55.803 0.060 0.000 0.840 268 Q CB 0.110 28.868 28.738 0.035 0.000 0.898 268 Q HN 0.425 nan 8.270 nan 0.000 0.430 269 K N 0.496 120.918 120.400 0.037 0.000 2.057 269 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 269 K C 2.123 178.742 176.600 0.031 0.000 1.049 269 K CA 1.013 57.316 56.287 0.026 0.000 0.931 269 K CB -0.163 32.348 32.500 0.018 0.000 0.714 269 K HN 0.185 nan 8.250 nan 0.000 0.440 270 L N 0.804 122.055 121.223 0.048 0.000 2.046 270 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 270 L C 2.575 179.461 176.870 0.027 0.000 1.077 270 L CA 1.260 56.124 54.840 0.041 0.000 0.747 270 L CB -0.314 41.779 42.059 0.058 0.000 0.896 270 L HN 0.275 nan 8.230 nan 0.000 0.432 271 E N 0.223 120.441 120.200 0.030 0.000 2.106 271 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 271 E C 0.812 177.420 176.600 0.013 0.000 0.984 271 E CA 0.528 56.939 56.400 0.017 0.000 0.806 271 E CB 0.214 29.926 29.700 0.020 0.000 0.750 271 E HN 0.453 nan 8.360 nan 0.000 0.458 275 T N 0.817 115.373 114.554 0.003 0.000 2.652 275 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 275 T C 1.760 176.462 174.700 0.002 0.000 1.039 275 T CA 2.359 64.460 62.100 0.002 0.000 1.153 275 T CB -0.214 68.656 68.868 0.003 0.000 0.863 275 T HN 0.364 nan 8.240 nan 0.000 0.428 276 R N 0.470 120.972 120.500 0.003 0.000 2.094 276 R HA -0.068 4.272 4.340 -0.000 0.000 0.239 276 R C 2.490 178.791 176.300 0.002 0.000 1.137 276 R CA 1.466 57.567 56.100 0.003 0.000 0.943 276 R CB -0.538 29.764 30.300 0.003 0.000 0.850 276 R HN 0.362 nan 8.270 nan 0.000 0.433 277 L N 0.126 121.350 121.223 0.002 0.000 2.083 277 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 277 L C 2.138 179.008 176.870 0.001 0.000 1.083 277 L CA 1.661 56.502 54.840 0.001 0.000 0.752 277 L CB -0.416 41.644 42.059 0.002 0.000 0.899 277 L HN 0.322 nan 8.230 nan 0.000 0.433 278 D N -0.699 119.701 120.400 0.000 0.000 2.117 278 D HA -0.239 4.401 4.640 -0.000 0.000 0.197 278 D C 2.252 178.552 176.300 -0.000 0.000 0.987 278 D CA 1.241 55.241 54.000 -0.000 0.000 0.829 278 D CB 0.176 40.975 40.800 -0.001 0.000 0.961 278 D HN 0.217 nan 8.370 nan 0.000 0.460 279 Q N -0.224 119.577 119.800 0.000 0.000 2.079 279 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 279 Q C 2.072 178.072 176.000 0.000 0.000 0.974 279 Q CA 1.193 56.997 55.803 0.000 0.000 0.840 279 Q CB 0.076 28.815 28.738 0.001 0.000 0.898 279 Q HN 0.389 nan 8.270 nan 0.000 0.430 280 E N -0.478 119.722 120.200 0.001 0.000 2.077 280 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 280 E C 2.096 178.697 176.600 0.000 0.000 0.989 280 E CA 1.570 57.970 56.400 0.001 0.000 0.800 280 E CB -0.095 29.606 29.700 0.001 0.000 0.746 280 E HN 0.372 nan 8.360 nan 0.000 0.452 281 V N -0.707 119.207 119.914 0.000 0.000 2.295 281 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 281 V C 2.314 178.408 176.094 -0.000 0.000 1.049 281 V CA 1.747 64.047 62.300 -0.000 0.000 1.024 281 V CB -1.068 30.755 31.823 -0.000 0.000 0.648 281 V HN 0.222 nan 8.190 nan 0.000 0.447 282 A N 0.479 123.299 122.820 -0.000 0.000 1.908 282 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 282 A C 2.350 179.934 177.584 -0.000 0.000 1.181 282 A CA 2.193 54.230 52.037 -0.000 0.000 0.627 282 A CB -0.760 18.240 19.000 -0.000 0.000 0.818 282 A HN 0.784 nan 8.150 nan 0.000 0.445 283 E N -0.226 119.974 120.200 0.000 0.000 2.051 283 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 283 E C 1.843 178.443 176.600 0.000 0.000 0.991 283 E CA 1.576 57.976 56.400 0.000 0.000 0.799 283 E CB -0.160 29.540 29.700 0.000 0.000 0.748 283 E HN 0.308 nan 8.360 nan 0.000 0.449 284 V N 1.834 121.748 119.914 0.000 0.000 2.358 284 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 284 V C 1.921 178.015 176.094 -0.000 0.000 1.047 284 V CA 2.070 64.370 62.300 0.000 0.000 1.035 284 V CB -0.574 31.249 31.823 0.000 0.000 0.658 284 V HN 0.309 nan 8.190 nan 0.000 0.452 285 D N -0.002 120.398 120.400 -0.000 0.000 2.116 285 D HA -0.228 4.412 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 1.728 55.727 54.000 -0.000 0.000 0.836 285 D CB -0.159 40.641 40.800 -0.000 0.000 0.951 285 D HN 0.393 nan 8.370 nan 0.000 0.449 286 K N 0.378 120.778 120.400 -0.000 0.000 2.057 286 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 286 K C 1.829 178.429 176.600 -0.000 0.000 1.050 286 K CA 0.914 57.201 56.287 -0.000 0.000 0.935 286 K CB 0.136 32.636 32.500 -0.000 0.000 0.715 286 K HN -0.052 nan 8.250 nan 0.000 0.439 287 N N 0.925 119.625 118.700 -0.000 0.000 2.036 287 N HA -0.195 4.545 4.740 -0.000 0.000 0.195 287 N C 1.823 177.333 175.510 -0.000 0.000 1.037 287 N CA 1.692 54.742 53.050 -0.000 0.000 0.855 287 N CB -0.273 38.214 38.487 0.000 0.000 1.033 287 N HN 0.241 nan 8.380 nan 0.000 0.423 288 I N 1.357 121.927 120.570 -0.000 0.000 2.163 288 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 288 I C 2.494 178.611 176.117 -0.000 0.000 1.085 288 I CA 1.125 62.425 61.300 -0.000 0.000 1.347 288 I CB -0.284 37.715 38.000 -0.000 0.000 1.044 288 I HN 0.248 nan 8.210 nan 0.000 0.408 289 E N 1.288 121.488 120.200 -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 1.364 57.764 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 0.458 nan 8.360 nan 0.000 0.453 290 L N 0.408 121.631 121.223 -0.000 0.000 2.093 290 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 290 L C 2.549 179.418 176.870 -0.000 0.000 1.085 290 L CA 0.700 55.540 54.840 -0.000 0.000 0.755 290 L CB -0.192 41.867 42.059 -0.000 0.000 0.904 290 L HN 0.196 nan 8.230 nan 0.000 0.435 291 L N -0.738 120.485 121.223 -0.000 0.000 2.141 291 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 291 L C 2.546 179.416 176.870 -0.000 0.000 1.094 291 L CA 1.159 55.999 54.840 -0.000 0.000 0.763 291 L CB -0.413 41.645 42.059 -0.000 0.000 0.908 291 L HN 0.182 nan 8.230 nan 0.000 0.437 292 K N 0.139 120.539 120.400 -0.000 0.000 2.057 292 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 292 K C 2.175 178.775 176.600 -0.000 0.000 1.050 292 K CA 1.172 57.459 56.287 -0.000 0.000 0.935 292 K CB -0.010 32.490 32.500 -0.000 0.000 0.715 292 K HN 0.187 nan 8.250 nan 0.000 0.439 293 K N 0.931 121.331 120.400 -0.000 0.000 2.057 293 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 293 K C 2.099 178.699 176.600 -0.000 0.000 1.049 293 K CA 1.294 57.581 56.287 -0.000 0.000 0.931 293 K CB 0.000 32.500 32.500 -0.000 0.000 0.714 293 K HN -0.126 nan 8.250 nan 0.000 0.440 294 K N 1.404 121.804 120.400 -0.000 0.000 2.097 294 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 294 K C 1.353 177.953 176.600 -0.000 0.000 1.049 294 K CA 1.784 58.071 56.287 -0.000 0.000 0.933 294 K CB -0.161 32.339 32.500 -0.000 0.000 0.717 294 K HN 0.042 nan 8.250 nan 0.000 0.442 295 D N 0.334 120.734 120.400 -0.000 0.000 2.144 295 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 295 D C 1.542 177.841 176.300 -0.000 0.000 0.978 295 D CA 0.961 54.961 54.000 -0.000 0.000 0.833 295 D CB 0.038 40.838 40.800 -0.000 0.000 0.961 295 D HN 0.386 nan 8.370 nan 0.000 0.470 296 E N 0.425 120.625 120.200 -0.000 0.000 2.110 296 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 296 E C 1.883 178.483 176.600 -0.000 0.000 0.988 296 E CA 0.759 57.158 56.400 -0.000 0.000 0.804 296 E CB 0.007 29.707 29.700 -0.000 0.000 0.745 296 E HN 0.427 nan 8.360 nan 0.000 0.458 297 E N 0.365 120.565 120.200 -0.000 0.000 2.107 297 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 297 E C 2.042 178.642 176.600 -0.000 0.000 0.982 297 E CA 0.486 56.886 56.400 -0.000 0.000 0.809 297 E CB 0.045 29.745 29.700 -0.000 0.000 0.756 297 E HN 0.100 nan 8.360 nan 0.000 0.459 298 L N 0.703 121.926 121.223 -0.000 0.000 2.056 298 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 298 L C 2.362 179.232 176.870 -0.000 0.000 1.078 298 L CA 1.367 56.207 54.840 -0.000 0.000 0.749 298 L CB -0.257 41.802 42.059 -0.000 0.000 0.901 298 L HN -0.037 nan 8.230 nan 0.000 0.433 299 S N -1.166 114.534 115.700 -0.000 0.000 2.383 299 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 299 S C 1.990 176.590 174.600 -0.000 0.000 1.030 299 S CA 1.407 59.607 58.200 -0.000 0.000 1.002 299 S CB -0.281 62.919 63.200 -0.000 0.000 0.829 299 S HN 0.434 nan 8.310 nan 0.000 0.467 300 S N 1.012 116.712 115.700 -0.000 0.000 2.528 300 S HA 0.003 4.473 4.470 -0.000 0.000 0.244 300 S C 1.634 176.234 174.600 -0.000 0.000 0.982 300 S CA 0.780 58.980 58.200 -0.000 0.000 0.953 300 S CB -0.199 63.001 63.200 -0.000 0.000 0.754 300 S HN 0.600 nan 8.310 nan 0.000 0.529 301 A N 0.050 122.870 122.820 -0.000 0.000 2.288 301 A HA 0.432 4.752 4.320 -0.000 0.000 0.216 301 A C 0.634 178.218 177.584 -0.000 0.000 1.199 301 A CA -0.242 51.795 52.037 -0.000 0.000 0.891 301 A CB 0.091 19.091 19.000 -0.000 0.000 0.923 301 A HN 0.361 nan 8.150 nan 0.000 0.500 302 L N 1.068 122.291 121.223 -0.000 0.000 2.452 302 L HA 0.154 4.494 4.340 -0.000 0.000 0.267 302 L C 0.085 176.955 176.870 -0.000 0.000 1.188 302 L CA -0.573 54.267 54.840 -0.000 0.000 0.821 302 L CB 0.435 42.493 42.059 -0.000 0.000 1.102 302 L HN 0.204 nan 8.230 nan 0.000 0.470 303 E N 3.061 123.261 120.200 -0.000 0.000 2.324 303 E HA 0.230 4.580 4.350 -0.000 0.000 0.271 303 E C -0.671 175.929 176.600 -0.000 0.000 1.028 303 E CA 0.272 56.672 56.400 -0.000 0.000 0.890 303 E CB 0.989 30.689 29.700 -0.000 0.000 1.004 303 E HN 0.400 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