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 3htk_1_A DATA FIRST_RESID 304 DATA SEQUENCE KPFANTKKTL ENQVEELTEK CSLKTDEFLK AKEKINEIFE KLNTIRDEVI DATA SEQUENCE KKKNQNEYYR 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 304 K HA 0.000 nan 4.320 nan 0.000 0.191 304 K C 0.000 176.637 176.600 0.062 0.000 0.988 304 K CA 0.000 56.345 56.287 0.097 0.000 0.838 304 K CB 0.000 32.613 32.500 0.188 0.000 1.064 305 P HA 0.313 nan 4.420 nan 0.000 0.239 305 P C 0.958 178.025 177.300 -0.389 0.000 1.184 305 P CA 1.838 64.801 63.100 -0.227 0.000 0.760 305 P CB -0.509 30.975 31.700 -0.359 0.000 0.884 306 F N -1.162 118.788 119.950 -0.001 0.000 2.500 306 F HA 0.297 4.825 4.527 0.002 0.000 0.285 306 F C 2.818 178.618 175.800 -0.001 0.000 1.088 306 F CA 0.638 58.637 58.000 -0.001 0.000 1.432 306 F CB -0.799 38.201 39.000 -0.001 0.000 1.131 306 F HN 0.110 nan 8.300 nan 0.000 0.582 307 A N 1.211 124.140 122.820 0.182 0.000 1.942 307 A HA -0.407 3.915 4.320 0.003 0.000 0.227 307 A C 1.889 179.513 177.584 0.066 0.000 1.445 307 A CA 2.979 55.076 52.037 0.100 0.000 0.704 307 A CB -1.562 17.477 19.000 0.066 0.000 0.841 307 A HN 0.601 nan 8.150 nan 0.000 0.495 308 N N -1.554 117.172 118.700 0.043 0.000 2.171 308 N HA -0.102 4.640 4.740 0.003 0.000 0.184 308 N C 2.006 177.534 175.510 0.030 0.000 1.021 308 N CA 1.711 54.776 53.050 0.025 0.000 0.854 308 N CB -0.247 38.243 38.487 0.005 0.000 0.994 308 N HN 0.788 nan 8.380 nan 0.000 0.426 309 T N 0.057 114.633 114.554 0.038 0.000 2.701 309 T HA -0.104 4.248 4.350 0.003 0.000 0.263 309 T C 1.838 176.573 174.700 0.059 0.000 1.040 309 T CA 0.815 62.941 62.100 0.044 0.000 1.147 309 T CB -0.232 68.668 68.868 0.054 0.000 0.865 309 T HN -0.059 nan 8.240 nan 0.000 0.426 310 K N 1.429 121.882 120.400 0.089 0.000 2.113 310 K HA -0.138 4.184 4.320 0.003 0.000 0.208 310 K C 2.336 178.963 176.600 0.044 0.000 1.047 310 K CA 1.665 57.996 56.287 0.073 0.000 0.928 310 K CB -0.393 32.158 32.500 0.085 0.000 0.716 310 K HN 0.324 nan 8.250 nan 0.000 0.446 311 K N 0.032 120.456 120.400 0.040 0.000 2.026 311 K HA -0.042 4.280 4.320 0.003 0.000 0.208 311 K C 1.966 178.579 176.600 0.021 0.000 1.048 311 K CA 1.963 58.266 56.287 0.027 0.000 0.929 311 K CB -0.545 31.969 32.500 0.024 0.000 0.713 311 K HN 0.087 nan 8.250 nan 0.000 0.439 312 T N 1.238 115.805 114.554 0.022 0.000 2.833 312 T HA -0.092 4.260 4.350 0.003 0.000 0.269 312 T C 1.615 176.325 174.700 0.017 0.000 1.054 312 T CA 1.064 63.174 62.100 0.017 0.000 1.135 312 T CB -0.125 68.752 68.868 0.015 0.000 0.869 312 T HN 0.128 nan 8.240 nan 0.000 0.466 313 L N 0.630 121.867 121.223 0.023 0.000 2.027 313 L HA -0.075 4.267 4.340 0.003 0.000 0.206 313 L C 2.611 179.490 176.870 0.015 0.000 1.074 313 L CA 1.583 56.435 54.840 0.020 0.000 0.745 313 L CB -0.320 41.755 42.059 0.027 0.000 0.898 313 L HN 0.342 nan 8.230 nan 0.000 0.433 314 E N -0.300 119.909 120.200 0.015 0.000 2.153 314 E HA -0.208 4.144 4.350 0.003 0.000 0.194 314 E C 1.721 178.326 176.600 0.008 0.000 0.988 314 E CA 1.035 57.442 56.400 0.010 0.000 0.811 314 E CB 0.009 29.715 29.700 0.011 0.000 0.746 314 E HN 0.524 nan 8.360 nan 0.000 0.466 315 N N 0.867 119.573 118.700 0.009 0.000 2.207 315 N HA -0.107 4.635 4.740 0.003 0.000 0.182 315 N C 1.737 177.251 175.510 0.007 0.000 1.020 315 N CA 0.842 53.897 53.050 0.008 0.000 0.858 315 N CB -0.146 38.346 38.487 0.008 0.000 0.991 315 N HN 0.263 nan 8.380 nan 0.000 0.427 316 Q N 0.410 120.215 119.800 0.007 0.000 2.096 316 Q HA -0.046 4.296 4.340 0.003 0.000 0.204 316 Q C 1.995 177.998 176.000 0.005 0.000 0.982 316 Q CA 1.104 56.911 55.803 0.006 0.000 0.850 316 Q CB -0.124 28.618 28.738 0.007 0.000 0.901 316 Q HN 0.131 nan 8.270 nan 0.000 0.422 317 V N 1.274 121.191 119.914 0.005 0.000 2.407 317 V HA -0.265 3.857 4.120 0.003 0.000 0.248 317 V C 2.584 178.679 176.094 0.002 0.000 1.055 317 V CA 2.271 64.573 62.300 0.003 0.000 1.049 317 V CB -1.173 30.651 31.823 0.003 0.000 0.662 317 V HN 0.566 nan 8.190 nan 0.000 0.455 318 E N -0.098 120.104 120.200 0.003 0.000 2.072 318 E HA -0.262 4.090 4.350 0.003 0.000 0.191 318 E C 2.036 178.638 176.600 0.003 0.000 0.985 318 E CA 1.375 57.777 56.400 0.003 0.000 0.801 318 E CB -0.433 29.270 29.700 0.004 0.000 0.750 318 E HN 0.673 nan 8.360 nan 0.000 0.452 319 E N -0.034 120.168 120.200 0.003 0.000 2.072 319 E HA -0.087 4.265 4.350 0.003 0.000 0.191 319 E C 2.194 178.796 176.600 0.003 0.000 0.985 319 E CA 0.870 57.272 56.400 0.003 0.000 0.801 319 E CB -0.279 29.424 29.700 0.004 0.000 0.750 319 E HN 0.413 nan 8.360 nan 0.000 0.452 320 L N 0.883 122.107 121.223 0.002 0.000 2.131 320 L HA -0.108 4.234 4.340 0.003 0.000 0.210 320 L C 2.352 179.221 176.870 -0.000 0.000 1.092 320 L CA 1.525 56.366 54.840 0.001 0.000 0.759 320 L CB -1.028 41.030 42.059 -0.001 0.000 0.903 320 L HN 0.075 nan 8.230 nan 0.000 0.435 321 T N -1.183 113.371 114.554 0.000 0.000 2.821 321 T HA -0.160 4.192 4.350 0.003 0.000 0.267 321 T C 1.773 176.474 174.700 0.001 0.000 1.046 321 T CA 1.286 63.386 62.100 -0.000 0.000 1.139 321 T CB -0.067 68.800 68.868 -0.000 0.000 0.871 321 T HN 0.403 nan 8.240 nan 0.000 0.454 322 E N 0.455 120.657 120.200 0.003 0.000 2.107 322 E HA -0.081 4.271 4.350 0.003 0.000 0.191 322 E C 2.234 178.837 176.600 0.006 0.000 0.982 322 E CA 0.734 57.136 56.400 0.005 0.000 0.809 322 E CB -0.012 29.691 29.700 0.005 0.000 0.756 322 E HN 0.180 nan 8.360 nan 0.000 0.459 323 K N 0.812 121.215 120.400 0.005 0.000 2.002 323 K HA -0.134 4.188 4.320 0.003 0.000 0.209 323 K C 2.000 178.603 176.600 0.006 0.000 1.048 323 K CA 1.447 57.737 56.287 0.006 0.000 0.930 323 K CB -0.584 31.918 32.500 0.004 0.000 0.714 323 K HN 0.110 nan 8.250 nan 0.000 0.438 324 C N -0.072 119.229 119.300 0.001 0.000 2.413 324 C HA -0.099 4.363 4.460 0.003 0.000 0.277 324 C C 2.949 177.941 174.990 0.004 0.000 1.265 324 C CA 1.351 60.367 59.018 -0.003 0.000 1.752 324 C CB -1.106 26.628 27.740 -0.009 0.000 1.998 324 C HN 0.686 nan 8.230 nan 0.000 0.489 325 S N 0.101 115.805 115.700 0.007 0.000 2.368 325 S HA -0.091 4.381 4.470 0.003 0.000 0.225 325 S C 1.772 176.385 174.600 0.021 0.000 1.030 325 S CA 1.318 59.526 58.200 0.013 0.000 0.999 325 S CB -0.261 62.945 63.200 0.010 0.000 0.844 325 S HN 0.616 nan 8.310 nan 0.000 0.459 326 L N 0.807 122.042 121.223 0.019 0.000 2.027 326 L HA -0.058 4.284 4.340 0.003 0.000 0.206 326 L C 2.719 179.611 176.870 0.037 0.000 1.074 326 L CA 1.195 56.050 54.840 0.024 0.000 0.745 326 L CB -0.514 41.556 42.059 0.018 0.000 0.898 326 L HN 0.246 nan 8.230 nan 0.000 0.433 327 K N -0.446 119.975 120.400 0.035 0.000 2.209 327 K HA -0.091 4.231 4.320 0.003 0.000 0.204 327 K C 2.018 178.669 176.600 0.085 0.000 1.048 327 K CA 1.257 57.574 56.287 0.051 0.000 0.940 327 K CB -0.484 32.032 32.500 0.027 0.000 0.729 327 K HN 0.323 nan 8.250 nan 0.000 0.451 328 T N 1.699 116.292 114.554 0.064 0.000 2.770 328 T HA -0.090 4.262 4.350 0.003 0.000 0.263 328 T C 1.290 176.078 174.700 0.148 0.000 1.039 328 T CA 1.263 63.420 62.100 0.095 0.000 1.142 328 T CB -0.128 68.770 68.868 0.050 0.000 0.868 328 T HN 0.174 nan 8.240 nan 0.000 0.435 329 D N 0.857 121.311 120.400 0.089 0.000 2.178 329 D HA -0.085 4.557 4.640 0.003 0.000 0.201 329 D C 2.087 178.426 176.300 0.065 0.000 0.980 329 D CA 0.823 54.865 54.000 0.069 0.000 0.842 329 D CB -0.197 40.627 40.800 0.039 0.000 0.948 329 D HN 0.527 nan 8.370 nan 0.000 0.472 330 E N -0.347 119.899 120.200 0.078 0.000 2.072 330 E HA -0.161 4.191 4.350 0.003 0.000 0.191 330 E C 1.979 178.626 176.600 0.079 0.000 0.985 330 E CA 0.402 56.839 56.400 0.061 0.000 0.801 330 E CB -0.111 29.627 29.700 0.062 0.000 0.750 330 E HN 0.208 nan 8.360 nan 0.000 0.452 331 F N 1.244 121.190 119.950 -0.006 0.000 2.146 331 F HA -0.113 4.415 4.527 0.001 0.000 0.298 331 F C 1.856 177.652 175.800 -0.007 0.000 1.096 331 F CA 1.215 59.211 58.000 -0.006 0.000 1.275 331 F CB -0.114 38.885 39.000 -0.003 0.000 1.008 331 F HN -0.022 nan 8.300 nan 0.000 0.480 332 L N -0.100 121.134 121.223 0.018 0.000 2.201 332 L HA -0.170 4.172 4.340 0.003 0.000 0.212 332 L C 2.355 179.135 176.870 -0.151 0.000 1.105 332 L CA 1.131 55.913 54.840 -0.097 0.000 0.775 332 L CB -0.641 41.455 42.059 0.060 0.000 0.913 332 L HN 0.086 nan 8.230 nan 0.000 0.440 333 K N 0.533 120.874 120.400 -0.098 0.000 2.025 333 K HA -0.078 4.244 4.320 0.003 0.000 0.207 333 K C 2.161 178.675 176.600 -0.143 0.000 1.049 333 K CA 1.424 57.657 56.287 -0.090 0.000 0.933 333 K CB -0.354 32.117 32.500 -0.049 0.000 0.714 333 K HN 0.217 nan 8.250 nan 0.000 0.438 334 A N 0.687 123.396 122.820 -0.185 0.000 1.933 334 A HA -0.218 4.104 4.320 0.003 0.000 0.218 334 A C 2.045 179.467 177.584 -0.271 0.000 1.175 334 A CA 1.869 53.782 52.037 -0.206 0.000 0.628 334 A CB -0.464 18.418 19.000 -0.197 0.000 0.814 334 A HN 0.297 nan 8.150 nan 0.000 0.444 335 K N -0.375 119.792 120.400 -0.388 0.000 2.063 335 K HA -0.191 4.131 4.320 0.003 0.000 0.208 335 K C 1.956 178.423 176.600 -0.222 0.000 1.048 335 K CA 1.765 57.845 56.287 -0.344 0.000 0.928 335 K CB -0.156 32.104 32.500 -0.400 0.000 0.713 335 K HN 0.643 nan 8.250 nan 0.000 0.442 336 E N -0.009 120.083 120.200 -0.179 0.000 2.153 336 E HA -0.160 4.192 4.350 0.003 0.000 0.194 336 E C 1.870 178.383 176.600 -0.144 0.000 0.988 336 E CA 0.862 57.186 56.400 -0.127 0.000 0.811 336 E CB 0.203 29.849 29.700 -0.090 0.000 0.746 336 E HN 0.145 nan 8.360 nan 0.000 0.466 337 K N 0.721 121.026 120.400 -0.158 0.000 2.026 337 K HA -0.127 4.195 4.320 0.003 0.000 0.208 337 K C 2.173 178.640 176.600 -0.222 0.000 1.048 337 K CA 0.814 57.008 56.287 -0.155 0.000 0.929 337 K CB -0.474 31.945 32.500 -0.135 0.000 0.713 337 K HN 0.237 nan 8.250 nan 0.000 0.439 338 I N 1.680 122.071 120.570 -0.299 0.000 2.315 338 I HA -0.246 3.926 4.170 0.003 0.000 0.248 338 I C 1.542 177.202 176.117 -0.761 0.000 1.117 338 I CA 1.057 62.057 61.300 -0.500 0.000 1.404 338 I CB -0.020 37.688 38.000 -0.487 0.000 1.071 338 I HN 0.143 nan 8.210 nan 0.000 0.419 339 N N 0.921 119.337 118.700 -0.474 0.000 2.309 339 N HA -0.192 4.550 4.740 0.003 0.000 0.182 339 N C 1.547 176.970 175.510 -0.146 0.000 1.018 339 N CA 1.180 54.072 53.050 -0.263 0.000 0.876 339 N CB -0.132 38.330 38.487 -0.041 0.000 0.972 339 N HN 0.531 nan 8.380 nan 0.000 0.434 340 E N 0.366 120.470 120.200 -0.159 0.000 2.150 340 E HA -0.032 4.320 4.350 0.003 0.000 0.193 340 E C 1.842 178.393 176.600 -0.081 0.000 0.985 340 E CA 0.504 56.852 56.400 -0.086 0.000 0.814 340 E CB 0.061 29.712 29.700 -0.082 0.000 0.752 340 E HN 0.368 nan 8.360 nan 0.000 0.466 341 I N 0.194 120.663 120.570 -0.168 0.000 2.353 341 I HA -0.197 3.975 4.170 0.003 0.000 0.248 341 I C 1.896 178.024 176.117 0.019 0.000 1.119 341 I CA 0.926 62.157 61.300 -0.115 0.000 1.417 341 I CB -0.173 37.717 38.000 -0.183 0.000 1.078 341 I HN 0.085 nan 8.210 nan 0.000 0.421 342 F N 0.922 120.862 119.950 -0.017 0.000 2.171 342 F HA -0.240 4.289 4.527 0.004 0.000 0.300 342 F C 2.575 178.367 175.800 -0.012 0.000 1.090 342 F CA 0.641 58.633 58.000 -0.014 0.000 1.293 342 F CB -0.160 38.831 39.000 -0.015 0.000 1.013 342 F HN 0.038 nan 8.300 nan 0.000 0.486 343 E N 0.871 121.173 120.200 0.171 0.000 2.047 343 E HA -0.158 4.194 4.350 0.003 0.000 0.191 343 E C 1.954 178.589 176.600 0.058 0.000 0.987 343 E CA 1.253 57.707 56.400 0.090 0.000 0.799 343 E CB -0.112 29.619 29.700 0.051 0.000 0.752 343 E HN 0.222 nan 8.360 nan 0.000 0.449 344 K N -0.148 120.277 120.400 0.042 0.000 2.097 344 K HA -0.076 4.246 4.320 0.003 0.000 0.205 344 K C 2.198 178.820 176.600 0.037 0.000 1.050 344 K CA 0.909 57.212 56.287 0.027 0.000 0.938 344 K CB -0.164 32.343 32.500 0.011 0.000 0.718 344 K HN 0.136 nan 8.250 nan 0.000 0.442 345 L N 1.286 122.546 121.223 0.061 0.000 2.017 345 L HA -0.229 4.113 4.340 0.003 0.000 0.208 345 L C 2.030 178.926 176.870 0.045 0.000 1.073 345 L CA 1.059 55.935 54.840 0.060 0.000 0.745 345 L CB -0.511 41.606 42.059 0.096 0.000 0.894 345 L HN 0.239 nan 8.230 nan 0.000 0.432 346 N N -0.382 118.349 118.700 0.051 0.000 2.084 346 N HA -0.173 4.569 4.740 0.003 0.000 0.190 346 N C 1.946 177.468 175.510 0.020 0.000 1.030 346 N CA 2.151 55.219 53.050 0.030 0.000 0.849 346 N CB -0.694 37.812 38.487 0.032 0.000 1.012 346 N HN 0.469 nan 8.380 nan 0.000 0.423 347 T N -0.495 114.072 114.554 0.022 0.000 2.737 347 T HA -0.063 4.289 4.350 0.003 0.000 0.265 347 T C 2.074 176.781 174.700 0.011 0.000 1.038 347 T CA 0.720 62.828 62.100 0.014 0.000 1.144 347 T CB -0.510 68.366 68.868 0.012 0.000 0.866 347 T HN -0.053 nan 8.240 nan 0.000 0.434 348 I N 1.879 122.457 120.570 0.014 0.000 2.194 348 I HA -0.116 4.056 4.170 0.003 0.000 0.246 348 I C 2.915 179.037 176.117 0.009 0.000 1.093 348 I CA 1.293 62.600 61.300 0.011 0.000 1.355 348 I CB -0.540 37.468 38.000 0.014 0.000 1.046 348 I HN 0.227 nan 8.210 nan 0.000 0.413 349 R N 0.077 120.583 120.500 0.010 0.000 2.105 349 R HA -0.183 4.159 4.340 0.003 0.000 0.239 349 R C 1.893 178.195 176.300 0.003 0.000 1.135 349 R CA 1.561 57.665 56.100 0.006 0.000 0.967 349 R CB -0.476 29.828 30.300 0.005 0.000 0.861 349 R HN 0.433 nan 8.270 nan 0.000 0.442 350 D N 0.432 120.834 120.400 0.003 0.000 2.144 350 D HA -0.147 4.495 4.640 0.003 0.000 0.199 350 D C 1.692 177.992 176.300 -0.001 0.000 0.984 350 D CA 1.146 55.145 54.000 -0.001 0.000 0.834 350 D CB -0.029 40.770 40.800 -0.000 0.000 0.955 350 D HN 0.356 nan 8.370 nan 0.000 0.465 351 E N 0.316 120.517 120.200 0.001 0.000 2.051 351 E HA -0.123 4.229 4.350 0.003 0.000 0.192 351 E C 2.346 178.947 176.600 0.002 0.000 0.991 351 E CA 0.601 57.002 56.400 0.001 0.000 0.799 351 E CB 0.091 29.793 29.700 0.003 0.000 0.748 351 E HN 0.049 nan 8.360 nan 0.000 0.449 352 V N 1.697 121.613 119.914 0.003 0.000 2.255 352 V HA -0.290 3.832 4.120 0.003 0.000 0.247 352 V C 2.294 178.388 176.094 0.001 0.000 1.051 352 V CA 1.721 64.023 62.300 0.003 0.000 1.018 352 V CB -0.442 31.384 31.823 0.004 0.000 0.641 352 V HN 0.292 nan 8.190 nan 0.000 0.445 353 I N -0.476 120.093 120.570 -0.001 0.000 2.248 353 I HA -0.257 3.915 4.170 0.003 0.000 0.248 353 I C 2.561 178.674 176.117 -0.007 0.000 1.107 353 I CA 1.384 62.681 61.300 -0.005 0.000 1.373 353 I CB -0.435 37.562 38.000 -0.006 0.000 1.055 353 I HN 0.272 nan 8.210 nan 0.000 0.418 354 K N 0.666 121.062 120.400 -0.006 0.000 2.076 354 K HA -0.045 4.277 4.320 0.003 0.000 0.204 354 K C 2.017 178.615 176.600 -0.004 0.000 1.051 354 K CA 0.956 57.237 56.287 -0.009 0.000 0.949 354 K CB -0.386 32.108 32.500 -0.010 0.000 0.726 354 K HN 0.145 nan 8.250 nan 0.000 0.443 355 K N 1.509 121.909 120.400 0.002 0.000 2.152 355 K HA -0.156 4.166 4.320 0.003 0.000 0.206 355 K C 2.003 178.609 176.600 0.010 0.000 1.048 355 K CA 1.110 57.402 56.287 0.008 0.000 0.933 355 K CB -0.140 32.366 32.500 0.010 0.000 0.721 355 K HN 0.022 nan 8.250 nan 0.000 0.447 356 K N 1.669 122.071 120.400 0.004 0.000 1.965 356 K HA -0.083 4.239 4.320 0.003 0.000 0.214 356 K C 1.577 178.174 176.600 -0.004 0.000 1.046 356 K CA 1.961 58.249 56.287 0.002 0.000 0.944 356 K CB -0.585 31.914 32.500 -0.002 0.000 0.726 356 K HN 0.197 nan 8.250 nan 0.000 0.441 357 N N -0.066 118.628 118.700 -0.010 0.000 2.182 357 N HA -0.253 4.489 4.740 0.003 0.000 0.192 357 N C 1.872 177.379 175.510 -0.004 0.000 1.007 357 N CA 1.421 54.460 53.050 -0.019 0.000 0.873 357 N CB -0.091 38.380 38.487 -0.026 0.000 0.998 357 N HN 0.398 nan 8.380 nan 0.000 0.436 358 Q N 0.405 120.214 119.800 0.014 0.000 2.046 358 Q HA -0.081 4.261 4.340 0.003 0.000 0.200 358 Q C 1.425 177.477 176.000 0.087 0.000 0.975 358 Q CA 1.114 56.955 55.803 0.063 0.000 0.836 358 Q CB -0.025 28.744 28.738 0.052 0.000 0.896 358 Q HN 0.352 nan 8.270 nan 0.000 0.428 359 N N 0.579 119.299 118.700 0.033 0.000 2.309 359 N HA -0.141 4.601 4.740 0.003 0.000 0.182 359 N C 1.336 176.802 175.510 -0.073 0.000 1.018 359 N CA 0.770 53.829 53.050 0.015 0.000 0.876 359 N CB -0.023 38.480 38.487 0.026 0.000 0.972 359 N HN 0.269 nan 8.380 nan 0.000 0.434 360 E N -0.675 119.468 120.200 -0.095 0.000 2.118 360 E HA -0.234 4.118 4.350 0.003 0.000 0.195 360 E C 1.187 177.476 176.600 -0.518 0.000 0.992 360 E CA 0.839 57.121 56.400 -0.197 0.000 0.804 360 E CB -0.095 29.543 29.700 -0.102 0.000 0.741 360 E HN 0.526 nan 8.360 nan 0.000 0.458 361 Y N -0.733 119.282 120.300 -0.474 0.000 2.546 361 Y HA -0.097 4.455 4.550 0.003 0.000 0.287 361 Y C -0.319 175.283 175.900 -0.496 0.000 1.158 361 Y CA 0.672 58.458 58.100 -0.522 0.000 1.307 361 Y CB 0.121 38.459 38.460 -0.203 0.000 1.036 361 Y HN 0.159 nan 8.280 nan 0.000 0.532 362 Y N -2.665 117.555 120.300 -0.134 0.000 4.879 362 Y HA -0.225 4.327 4.550 0.003 0.000 0.247 362 Y C 0.707 176.499 175.900 -0.180 0.000 0.985 362 Y CA 0.459 58.448 58.100 -0.184 0.000 2.000 362 Y CB -2.143 36.169 38.460 -0.246 0.000 1.519 362 Y HN 0.350 nan 8.280 nan 0.000 0.613 363 R N 0.000 120.503 120.500 0.005 0.000 2.786 363 R HA 0.000 4.342 4.340 0.003 0.000 0.208 363 R CA 0.000 56.151 56.100 0.084 0.000 0.921 363 R CB 0.000 30.323 30.300 0.039 0.000 0.687 363 R HN 0.000 nan 8.270 nan 0.000 0.535