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_C 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 45.097 45.100 -0.004 0.000 0.000 228 S N -0.400 115.299 115.700 -0.003 0.000 2.480 228 S HA 0.596 5.066 4.470 -0.000 0.000 0.286 228 S C 0.402 175.000 174.600 -0.003 0.000 1.180 228 S CA 0.267 58.465 58.200 -0.004 0.000 1.075 228 S CB 1.430 64.628 63.200 -0.003 0.000 0.996 228 S HN 0.624 nan 8.310 nan 0.000 0.487 229 S N 4.514 120.211 115.700 -0.005 0.000 2.574 229 S HA 0.279 4.749 4.470 -0.000 0.000 0.242 229 S C 1.390 175.987 174.600 -0.006 0.000 0.982 229 S CA -0.400 57.797 58.200 -0.005 0.000 0.977 229 S CB -0.311 62.884 63.200 -0.007 0.000 0.814 229 S HN 0.726 nan 8.310 nan 0.000 0.464 230 L N 0.398 121.618 121.223 -0.005 0.000 2.027 230 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 230 L C 2.038 178.906 176.870 -0.002 0.000 1.074 230 L CA 1.416 56.253 54.840 -0.005 0.000 0.745 230 L CB -0.546 41.510 42.059 -0.005 0.000 0.898 230 L HN 0.386 nan 8.230 nan 0.000 0.433 231 I N -0.522 120.048 120.570 0.000 0.000 2.163 231 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 231 I C 2.662 178.782 176.117 0.005 0.000 1.085 231 I CA 1.286 62.589 61.300 0.004 0.000 1.347 231 I CB -0.261 37.741 38.000 0.004 0.000 1.044 231 I HN 0.197 nan 8.210 nan 0.000 0.408 232 S N 0.695 116.397 115.700 0.004 0.000 2.368 232 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 232 S C 2.248 176.850 174.600 0.005 0.000 1.030 232 S CA 1.314 59.517 58.200 0.005 0.000 0.999 232 S CB -0.351 62.851 63.200 0.003 0.000 0.844 232 S HN 0.546 nan 8.310 nan 0.000 0.459 233 A N 1.060 123.878 122.820 -0.003 0.000 1.877 233 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 233 A C 2.354 179.936 177.584 -0.003 0.000 1.186 233 A CA 1.527 53.557 52.037 -0.010 0.000 0.620 233 A CB -0.964 18.024 19.000 -0.019 0.000 0.822 233 A HN 0.335 nan 8.150 nan 0.000 0.443 234 V N -0.579 119.337 119.914 0.003 0.000 2.343 234 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 234 V C 2.842 178.950 176.094 0.025 0.000 1.051 234 V CA 2.346 64.652 62.300 0.011 0.000 1.036 234 V CB -0.473 31.355 31.823 0.009 0.000 0.654 234 V HN 0.660 nan 8.190 nan 0.000 0.451 235 S N -0.555 115.159 115.700 0.023 0.000 2.368 235 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 235 S C 1.727 176.355 174.600 0.045 0.000 1.029 235 S CA 1.703 59.921 58.200 0.031 0.000 0.988 235 S CB -0.372 62.842 63.200 0.023 0.000 0.838 235 S HN 0.655 nan 8.310 nan 0.000 0.462 236 D N 1.116 121.541 120.400 0.041 0.000 2.117 236 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 236 D C 1.943 178.303 176.300 0.101 0.000 0.987 236 D CA 1.005 55.041 54.000 0.059 0.000 0.829 236 D CB -0.315 40.503 40.800 0.030 0.000 0.961 236 D HN 0.441 nan 8.370 nan 0.000 0.460 237 K N 0.114 120.558 120.400 0.073 0.000 2.032 237 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 237 K C 2.077 178.796 176.600 0.198 0.000 1.048 237 K CA 0.722 57.072 56.287 0.104 0.000 0.927 237 K CB -0.233 32.287 32.500 0.034 0.000 0.712 237 K HN 0.012 nan 8.250 nan 0.000 0.441 238 L N 1.502 122.800 121.223 0.125 0.000 2.042 238 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 238 L C 2.326 179.263 176.870 0.110 0.000 1.076 238 L CA 1.683 56.588 54.840 0.108 0.000 0.749 238 L CB -0.456 41.642 42.059 0.064 0.000 0.893 238 L HN 0.116 nan 8.230 nan 0.000 0.432 239 R N -1.826 118.741 120.500 0.111 0.000 2.081 239 R HA -0.240 4.100 4.340 -0.000 0.000 0.235 239 R C 2.145 178.511 176.300 0.110 0.000 1.131 239 R CA 2.041 58.195 56.100 0.090 0.000 0.960 239 R CB -0.658 29.692 30.300 0.083 0.000 0.856 239 R HN 0.610 nan 8.270 nan 0.000 0.436 240 W N 1.451 122.751 121.300 -0.000 0.000 2.354 240 W HA -0.114 4.546 4.660 0.000 0.000 0.315 240 W C 0.919 177.438 176.519 -0.000 0.000 1.206 240 W CA 1.188 58.533 57.345 -0.000 0.000 1.290 240 W CB -0.141 29.319 29.460 -0.000 0.000 1.152 240 W HN -0.072 nan 8.180 nan 0.000 0.489 244 E N 1.064 121.012 120.200 -0.420 0.000 2.077 244 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 244 E C -0.038 176.423 176.600 -0.232 0.000 0.989 244 E CA 1.073 57.223 56.400 -0.417 0.000 0.800 244 E CB 0.184 29.477 29.700 -0.678 0.000 0.746 244 E HN 0.238 nan 8.360 nan 0.000 0.452 248 R N 1.418 121.878 120.500 -0.067 0.000 2.092 248 R HA 0.120 4.460 4.340 -0.000 0.000 0.231 248 R C 2.166 178.443 176.300 -0.038 0.000 1.119 248 R CA 1.559 57.630 56.100 -0.050 0.000 0.970 248 R CB -0.095 30.174 30.300 -0.051 0.000 0.864 248 R HN 0.143 nan 8.270 nan 0.000 0.440 249 A N 0.698 123.494 122.820 -0.040 0.000 1.902 249 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 249 A C 2.084 179.652 177.584 -0.028 0.000 1.181 249 A CA 1.379 53.398 52.037 -0.031 0.000 0.623 249 A CB -0.394 18.588 19.000 -0.031 0.000 0.818 249 A HN 0.200 nan 8.150 nan 0.000 0.443 250 Q N -0.016 119.765 119.800 -0.031 0.000 2.084 250 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 250 Q C 2.045 178.031 176.000 -0.024 0.000 0.978 250 Q CA 2.203 57.990 55.803 -0.027 0.000 0.844 250 Q CB -0.631 28.089 28.738 -0.030 0.000 0.898 250 Q HN 0.557 nan 8.270 nan 0.000 0.426 251 A N -0.082 122.723 122.820 -0.026 0.000 1.902 251 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 251 A C 2.046 179.619 177.584 -0.019 0.000 1.181 251 A CA 1.759 53.783 52.037 -0.022 0.000 0.623 251 A CB -0.689 18.297 19.000 -0.023 0.000 0.818 251 A HN 0.426 nan 8.150 nan 0.000 0.443 252 E N 0.045 120.233 120.200 -0.019 0.000 2.077 252 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 252 E C 1.826 178.417 176.600 -0.015 0.000 0.989 252 E CA 1.077 57.467 56.400 -0.016 0.000 0.800 252 E CB -0.364 29.327 29.700 -0.016 0.000 0.746 252 E HN 0.601 nan 8.360 nan 0.000 0.452 253 L N 0.512 121.726 121.223 -0.016 0.000 2.141 253 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 253 L C 1.932 178.794 176.870 -0.014 0.000 1.094 253 L CA 0.830 55.662 54.840 -0.014 0.000 0.763 253 L CB -0.381 41.670 42.059 -0.014 0.000 0.908 253 L HN 0.129 nan 8.230 nan 0.000 0.437 254 N N 0.343 119.034 118.700 -0.015 0.000 2.120 254 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 254 N C 1.896 177.398 175.510 -0.013 0.000 1.024 254 N CA 1.547 54.589 53.050 -0.014 0.000 0.852 254 N CB -0.354 38.124 38.487 -0.014 0.000 1.003 254 N HN 0.308 nan 8.380 nan 0.000 0.424 255 A N 0.822 123.634 122.820 -0.013 0.000 1.930 255 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 255 A C 2.296 179.872 177.584 -0.014 0.000 1.175 255 A CA 0.833 52.862 52.037 -0.013 0.000 0.627 255 A CB -0.658 18.334 19.000 -0.012 0.000 0.815 255 A HN 0.224 nan 8.150 nan 0.000 0.443 256 L N -0.772 120.443 121.223 -0.013 0.000 2.201 256 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 256 L C 2.406 179.268 176.870 -0.014 0.000 1.105 256 L CA 1.113 55.945 54.840 -0.013 0.000 0.775 256 L CB -0.246 41.806 42.059 -0.011 0.000 0.913 256 L HN 0.339 nan 8.230 nan 0.000 0.440 257 K N -0.205 120.187 120.400 -0.013 0.000 2.155 257 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 257 K C 2.181 178.771 176.600 -0.016 0.000 1.052 257 K CA 0.799 57.078 56.287 -0.014 0.000 0.948 257 K CB -0.013 32.480 32.500 -0.012 0.000 0.728 257 K HN 0.095 nan 8.250 nan 0.000 0.448 258 R N 1.069 121.559 120.500 -0.017 0.000 2.090 258 R HA -0.051 4.289 4.340 -0.000 0.000 0.228 258 R C 1.937 178.222 176.300 -0.024 0.000 1.110 258 R CA 1.773 57.861 56.100 -0.019 0.000 0.973 258 R CB -0.467 29.823 30.300 -0.016 0.000 0.869 258 R HN -0.014 nan 8.270 nan 0.000 0.440 259 T N 0.618 115.158 114.554 -0.024 0.000 2.746 259 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 259 T C 1.328 176.005 174.700 -0.038 0.000 1.039 259 T CA 1.675 63.758 62.100 -0.029 0.000 1.142 259 T CB -0.159 68.696 68.868 -0.022 0.000 0.866 259 T HN 0.426 nan 8.240 nan 0.000 0.444 260 E N 0.848 121.029 120.200 -0.031 0.000 2.077 260 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 260 E C 2.339 178.912 176.600 -0.045 0.000 0.989 260 E CA 1.024 57.404 56.400 -0.033 0.000 0.800 260 E CB -0.108 29.581 29.700 -0.019 0.000 0.746 260 E HN 0.571 nan 8.360 nan 0.000 0.452 261 E N 0.997 121.175 120.200 -0.037 0.000 2.051 261 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 261 E C 1.328 177.895 176.600 -0.054 0.000 0.991 261 E CA 1.443 57.821 56.400 -0.037 0.000 0.799 261 E CB 0.056 29.740 29.700 -0.026 0.000 0.748 261 E HN 0.150 nan 8.360 nan 0.000 0.449 262 D N 0.568 120.933 120.400 -0.058 0.000 2.178 262 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 262 D C 1.972 178.199 176.300 -0.122 0.000 0.980 262 D CA 0.534 54.492 54.000 -0.070 0.000 0.842 262 D CB -0.210 40.557 40.800 -0.056 0.000 0.948 262 D HN 0.192 nan 8.370 nan 0.000 0.472 263 L N 0.657 121.786 121.223 -0.157 0.000 2.027 263 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 263 L C 2.037 178.646 176.870 -0.435 0.000 1.074 263 L CA 1.538 56.193 54.840 -0.309 0.000 0.745 263 L CB -0.221 41.707 42.059 -0.219 0.000 0.898 263 L HN -0.217 nan 8.230 nan 0.000 0.433 264 K N 0.158 120.442 120.400 -0.194 0.000 2.002 264 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 264 K C 2.252 178.813 176.600 -0.065 0.000 1.048 264 K CA 1.639 57.875 56.287 -0.085 0.000 0.930 264 K CB -0.251 32.233 32.500 -0.027 0.000 0.714 264 K HN 0.257 nan 8.250 nan 0.000 0.438 265 K N -0.671 119.688 120.400 -0.068 0.000 2.044 265 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 265 K C 2.084 178.661 176.600 -0.038 0.000 1.049 265 K CA 1.753 58.015 56.287 -0.040 0.000 0.927 265 K CB -0.497 31.979 32.500 -0.040 0.000 0.713 265 K HN 0.331 nan 8.250 nan 0.000 0.443 266 G N -0.471 108.276 108.800 -0.089 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 1.040 175.965 174.900 0.042 0.000 1.158 266 G CA 1.199 46.264 45.100 -0.058 0.000 0.771 266 G HN 0.470 nan 8.290 nan 0.000 0.545 267 H N -0.306 118.763 119.070 -0.001 0.000 2.389 267 H HA -0.002 4.554 4.556 -0.000 0.000 0.299 267 H C 2.884 178.211 175.328 -0.001 0.000 1.081 267 H CA 1.028 57.075 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 0.373 nan 8.280 nan 0.000 0.520 268 Q N 0.897 120.765 119.800 0.114 0.000 2.084 268 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 268 Q C 2.108 178.134 176.000 0.042 0.000 0.978 268 Q CA 1.096 56.934 55.803 0.060 0.000 0.844 268 Q CB 0.106 28.865 28.738 0.035 0.000 0.898 268 Q HN 0.424 nan 8.270 nan 0.000 0.426 269 K N 0.487 120.908 120.400 0.036 0.000 2.057 269 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 269 K C 2.124 178.743 176.600 0.031 0.000 1.049 269 K CA 1.024 57.327 56.287 0.026 0.000 0.931 269 K CB -0.166 32.344 32.500 0.018 0.000 0.714 269 K HN 0.184 nan 8.250 nan 0.000 0.440 270 L N 0.810 122.061 121.223 0.047 0.000 2.046 270 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 270 L C 2.578 179.464 176.870 0.027 0.000 1.077 270 L CA 1.262 56.126 54.840 0.041 0.000 0.747 270 L CB -0.318 41.775 42.059 0.058 0.000 0.896 270 L HN 0.275 nan 8.230 nan 0.000 0.432 271 E N 0.227 120.445 120.200 0.030 0.000 2.072 271 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 271 E C 0.803 177.411 176.600 0.013 0.000 0.985 271 E CA 0.544 56.954 56.400 0.017 0.000 0.801 271 E CB 0.210 29.922 29.700 0.020 0.000 0.750 271 E HN 0.458 nan 8.360 nan 0.000 0.452 275 T N 0.765 115.321 114.554 0.003 0.000 2.652 275 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 275 T C 1.736 176.438 174.700 0.002 0.000 1.039 275 T CA 2.443 64.545 62.100 0.002 0.000 1.153 275 T CB -0.186 68.684 68.868 0.003 0.000 0.863 275 T HN 0.378 nan 8.240 nan 0.000 0.428 276 R N 0.173 120.675 120.500 0.003 0.000 2.094 276 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 276 R C 2.358 178.660 176.300 0.002 0.000 1.137 276 R CA 1.388 57.489 56.100 0.003 0.000 0.943 276 R CB -0.581 29.721 30.300 0.003 0.000 0.850 276 R HN 0.219 nan 8.270 nan 0.000 0.433 277 L N 0.900 122.124 121.223 0.002 0.000 2.093 277 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 277 L C 1.650 178.521 176.870 0.001 0.000 1.085 277 L CA 2.057 56.898 54.840 0.002 0.000 0.755 277 L CB -0.640 41.420 42.059 0.002 0.000 0.904 277 L HN 0.246 nan 8.230 nan 0.000 0.435 278 D N -1.602 118.798 120.400 0.000 0.000 2.117 278 D HA -0.244 4.396 4.640 -0.000 0.000 0.197 278 D C 2.181 178.481 176.300 0.000 0.000 0.987 278 D CA 1.238 55.237 54.000 -0.000 0.000 0.829 278 D CB 0.114 40.914 40.800 -0.001 0.000 0.961 278 D HN 0.383 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 -0.139 4.201 4.340 -0.000 0.000 0.200 279 Q C 2.069 178.069 176.000 0.000 0.000 0.974 279 Q CA 1.220 57.023 55.803 0.000 0.000 0.840 279 Q CB 0.073 28.811 28.738 0.001 0.000 0.898 279 Q HN 0.394 nan 8.270 nan 0.000 0.430 280 E N -0.680 119.520 120.200 0.001 0.000 2.077 280 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 280 E C 1.983 178.583 176.600 0.000 0.000 0.989 280 E CA 1.318 57.719 56.400 0.001 0.000 0.800 280 E CB 0.104 29.804 29.700 0.001 0.000 0.746 280 E HN 0.141 nan 8.360 nan 0.000 0.452 281 V N 1.317 121.232 119.914 0.000 0.000 2.295 281 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 281 V C 2.336 178.430 176.094 -0.000 0.000 1.049 281 V CA 1.891 64.191 62.300 0.000 0.000 1.024 281 V CB -0.774 31.049 31.823 -0.000 0.000 0.648 281 V HN 0.334 nan 8.190 nan 0.000 0.447 282 A N -0.290 122.529 122.820 -0.000 0.000 1.908 282 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 282 A C 2.302 179.886 177.584 -0.000 0.000 1.181 282 A CA 2.142 54.179 52.037 -0.000 0.000 0.627 282 A CB -0.553 18.447 19.000 -0.000 0.000 0.818 282 A HN 0.676 nan 8.150 nan 0.000 0.445 283 E N -0.240 119.960 120.200 0.000 0.000 2.077 283 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 283 E C 1.819 178.419 176.600 0.000 0.000 0.989 283 E CA 1.538 57.938 56.400 0.000 0.000 0.800 283 E CB -0.142 29.559 29.700 0.000 0.000 0.746 283 E HN 0.312 nan 8.360 nan 0.000 0.452 284 V N 1.766 121.680 119.914 0.000 0.000 2.358 284 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 284 V C 1.825 177.919 176.094 -0.000 0.000 1.047 284 V CA 2.003 64.303 62.300 0.000 0.000 1.035 284 V CB -0.520 31.303 31.823 0.000 0.000 0.658 284 V HN 0.288 nan 8.190 nan 0.000 0.452 285 D N -0.134 120.266 120.400 -0.000 0.000 2.123 285 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 285 D C 2.238 178.538 176.300 -0.000 0.000 0.992 285 D CA 1.122 55.122 54.000 -0.000 0.000 0.833 285 D CB -0.199 40.601 40.800 -0.000 0.000 0.954 285 D HN 0.230 nan 8.370 nan 0.000 0.455 286 K N 0.580 120.980 120.400 -0.000 0.000 2.057 286 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 286 K C 1.714 178.314 176.600 -0.000 0.000 1.050 286 K CA 0.527 56.813 56.287 -0.000 0.000 0.935 286 K CB -0.169 32.331 32.500 -0.000 0.000 0.715 286 K HN 0.067 nan 8.250 nan 0.000 0.439 287 N N 1.310 120.010 118.700 -0.000 0.000 2.036 287 N HA -0.178 4.562 4.740 -0.000 0.000 0.195 287 N C 2.057 177.567 175.510 -0.000 0.000 1.037 287 N CA 1.347 54.397 53.050 -0.000 0.000 0.855 287 N CB -0.426 38.061 38.487 0.000 0.000 1.033 287 N HN 0.221 nan 8.380 nan 0.000 0.423 288 I N 1.379 121.949 120.570 -0.000 0.000 2.163 288 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 288 I C 2.500 178.617 176.117 -0.000 0.000 1.085 288 I CA 1.162 62.462 61.300 -0.000 0.000 1.347 288 I CB -0.266 37.734 38.000 -0.000 0.000 1.044 288 I HN 0.243 nan 8.210 nan 0.000 0.408 289 E N 0.867 121.067 120.200 -0.000 0.000 2.110 289 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 289 E C 2.231 178.831 176.600 -0.000 0.000 0.988 289 E CA 1.185 57.585 56.400 -0.000 0.000 0.804 289 E CB 0.115 29.815 29.700 -0.000 0.000 0.745 289 E HN 0.251 nan 8.360 nan 0.000 0.458 290 L N 0.774 121.997 121.223 -0.000 0.000 2.072 290 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 290 L C 2.355 179.225 176.870 -0.000 0.000 1.079 290 L CA 1.317 56.157 54.840 -0.000 0.000 0.752 290 L CB -0.714 41.345 42.059 -0.000 0.000 0.906 290 L HN 0.219 nan 8.230 nan 0.000 0.436 291 L N -0.702 120.521 121.223 -0.000 0.000 2.141 291 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 291 L C 2.575 179.445 176.870 -0.000 0.000 1.094 291 L CA 1.093 55.932 54.840 -0.000 0.000 0.763 291 L CB -0.658 41.401 42.059 -0.000 0.000 0.908 291 L HN 0.282 nan 8.230 nan 0.000 0.437 292 K N 1.142 121.541 120.400 -0.000 0.000 2.057 292 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 292 K C 2.093 178.693 176.600 -0.000 0.000 1.049 292 K CA 1.581 57.868 56.287 -0.000 0.000 0.931 292 K CB 0.063 32.563 32.500 -0.000 0.000 0.714 292 K HN 0.148 nan 8.250 nan 0.000 0.440 293 K N 0.792 121.192 120.400 -0.000 0.000 2.057 293 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 293 K C 2.160 178.760 176.600 -0.000 0.000 1.049 293 K CA 1.529 57.816 56.287 -0.000 0.000 0.931 293 K CB -0.074 32.426 32.500 -0.000 0.000 0.714 293 K HN -0.040 nan 8.250 nan 0.000 0.440 294 K N 1.155 121.555 120.400 -0.000 0.000 2.097 294 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 294 K C 1.255 177.855 176.600 -0.000 0.000 1.049 294 K CA 1.804 58.091 56.287 -0.000 0.000 0.933 294 K CB -0.195 32.305 32.500 -0.000 0.000 0.717 294 K HN 0.060 nan 8.250 nan 0.000 0.442 295 D N 0.373 120.773 120.400 -0.000 0.000 2.144 295 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 295 D C 1.532 177.832 176.300 -0.000 0.000 0.978 295 D CA 0.972 54.972 54.000 -0.000 0.000 0.833 295 D CB 0.036 40.836 40.800 -0.000 0.000 0.961 295 D HN 0.388 nan 8.370 nan 0.000 0.470 296 E N 0.416 120.616 120.200 -0.000 0.000 2.110 296 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 296 E C 1.877 178.477 176.600 -0.000 0.000 0.988 296 E CA 0.739 57.139 56.400 -0.000 0.000 0.804 296 E CB 0.014 29.714 29.700 -0.000 0.000 0.745 296 E HN 0.429 nan 8.360 nan 0.000 0.458 297 E N 0.372 120.572 120.200 -0.000 0.000 2.107 297 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 297 E C 2.050 178.650 176.600 -0.000 0.000 0.982 297 E CA 0.474 56.874 56.400 -0.000 0.000 0.809 297 E CB 0.046 29.746 29.700 -0.000 0.000 0.756 297 E HN 0.097 nan 8.360 nan 0.000 0.459 298 L N 0.799 122.022 121.223 -0.000 0.000 2.056 298 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 298 L C 2.330 179.200 176.870 -0.000 0.000 1.078 298 L CA 1.469 56.309 54.840 -0.000 0.000 0.749 298 L CB -0.269 41.790 42.059 -0.000 0.000 0.901 298 L HN -0.038 nan 8.230 nan 0.000 0.433 299 S N -1.021 114.679 115.700 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0.000 0.813 302 L CB 0.420 42.479 42.059 -0.000 0.000 1.110 302 L HN 0.189 nan 8.230 nan 0.000 0.466 303 E N 2.782 122.982 120.200 -0.000 0.000 2.324 303 E HA 0.233 4.583 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 0.235 56.635 56.400 -0.000 0.000 0.890 303 E CB 1.043 30.743 29.700 -0.000 0.000 1.004 303 E HN 0.406 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