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 1ci6_1_A DATA FIRST_RESID 286 DATA SEQUENCE EQNKTAATRY RQKKRAEQEA LTGECKELEK KNEALKERAD SLAKEIQYLK DATA SEQUENCE DLIEEV 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 286 E HA 0.000 nan 4.350 nan 0.000 0.291 286 E C 0.000 176.602 176.600 0.003 0.000 1.382 286 E CA 0.000 56.401 56.400 0.002 0.000 0.976 286 E CB 0.000 29.701 29.700 0.001 0.000 0.812 287 Q N -0.254 119.547 119.800 0.002 0.000 2.317 287 Q HA 0.212 4.558 4.340 0.010 0.000 0.220 287 Q C 1.400 177.400 176.000 0.001 0.000 0.873 287 Q CA 1.143 56.947 55.803 0.002 0.000 0.936 287 Q CB 0.237 28.976 28.738 0.001 0.000 1.105 287 Q HN 0.561 nan 8.270 nan 0.000 0.520 288 N N 0.158 118.857 118.700 -0.001 0.000 2.409 288 N HA -0.093 4.653 4.740 0.010 0.000 0.174 288 N C 2.098 177.608 175.510 -0.000 0.000 1.037 288 N CA 1.470 54.517 53.050 -0.005 0.000 0.898 288 N CB 0.175 38.656 38.487 -0.009 0.000 1.010 288 N HN 0.501 nan 8.380 nan 0.000 0.445 289 K N 0.453 120.856 120.400 0.004 0.000 2.103 289 K HA 0.004 4.330 4.320 0.010 0.000 0.204 289 K C 2.156 178.767 176.600 0.018 0.000 1.052 289 K CA 1.665 57.958 56.287 0.010 0.000 0.945 289 K CB -1.473 31.033 32.500 0.009 0.000 0.722 289 K HN 0.259 nan 8.250 nan 0.000 0.443 290 T N 0.540 115.103 114.554 0.016 0.000 2.708 290 T HA 0.009 4.365 4.350 0.010 0.000 0.266 290 T C 2.395 177.115 174.700 0.032 0.000 1.037 290 T CA 1.457 63.571 62.100 0.022 0.000 1.146 290 T CB -0.491 68.387 68.868 0.016 0.000 0.865 290 T HN 0.621 nan 8.240 nan 0.000 0.435 291 A N 1.282 124.118 122.820 0.025 0.000 1.978 291 A HA 0.113 4.439 4.320 0.010 0.000 0.220 291 A C 2.560 180.177 177.584 0.054 0.000 1.170 291 A CA 1.867 53.923 52.037 0.031 0.000 0.636 291 A CB -0.925 18.078 19.000 0.005 0.000 0.810 291 A HN 0.518 nan 8.150 nan 0.000 0.448 292 A N -1.426 121.420 122.820 0.043 0.000 1.897 292 A HA 0.011 4.337 4.320 0.010 0.000 0.215 292 A C 2.303 179.965 177.584 0.130 0.000 1.181 292 A CA 2.063 54.141 52.037 0.068 0.000 0.620 292 A CB -1.046 17.974 19.000 0.033 0.000 0.821 292 A HN 0.398 nan 8.150 nan 0.000 0.443 293 T N -0.409 114.194 114.554 0.083 0.000 2.614 293 T HA -0.128 4.228 4.350 0.010 0.000 0.263 293 T C 2.086 176.831 174.700 0.076 0.000 1.055 293 T CA 1.484 63.626 62.100 0.069 0.000 1.162 293 T CB -0.262 68.630 68.868 0.040 0.000 0.863 293 T HN 0.452 nan 8.240 nan 0.000 0.414 294 R N -0.383 120.160 120.500 0.071 0.000 2.119 294 R HA -0.190 4.156 4.340 0.010 0.000 0.246 294 R C 2.289 178.641 176.300 0.086 0.000 1.146 294 R CA 1.933 58.070 56.100 0.063 0.000 0.962 294 R CB -0.600 29.735 30.300 0.060 0.000 0.863 294 R HN 0.474 nan 8.270 nan 0.000 0.442 295 Y N 1.412 121.712 120.300 -0.000 0.000 2.049 295 Y HA -0.290 4.260 4.550 0.000 0.000 0.277 295 Y C 2.328 178.228 175.900 -0.000 0.000 1.143 295 Y CA 1.696 59.796 58.100 -0.000 0.000 1.115 295 Y CB -0.289 38.171 38.460 -0.000 0.000 0.975 295 Y HN -0.091 nan 8.280 nan 0.000 0.487 296 R N -0.039 120.455 120.500 -0.011 0.000 2.094 296 R HA -0.252 4.094 4.340 0.010 0.000 0.239 296 R C 2.339 178.568 176.300 -0.119 0.000 1.137 296 R CA 2.209 58.245 56.100 -0.107 0.000 0.943 296 R CB -0.557 29.757 30.300 0.024 0.000 0.850 296 R HN 0.570 nan 8.270 nan 0.000 0.433 297 Q N 0.207 119.974 119.800 -0.055 0.000 2.152 297 Q HA -0.181 4.164 4.340 0.010 0.000 0.206 297 Q C 2.119 178.074 176.000 -0.074 0.000 0.985 297 Q CA 1.189 56.963 55.803 -0.048 0.000 0.863 297 Q CB -0.057 28.670 28.738 -0.019 0.000 0.904 297 Q HN 0.199 nan 8.270 nan 0.000 0.422 298 K N 0.934 121.274 120.400 -0.100 0.000 2.007 298 K HA -0.121 4.205 4.320 0.010 0.000 0.206 298 K C 2.016 178.520 176.600 -0.161 0.000 1.047 298 K CA 0.937 57.159 56.287 -0.108 0.000 0.937 298 K CB -0.059 32.385 32.500 -0.093 0.000 0.718 298 K HN -0.100 nan 8.250 nan 0.000 0.438 299 K N 1.508 121.734 120.400 -0.289 0.000 2.152 299 K HA -0.145 4.181 4.320 0.010 0.000 0.206 299 K C 2.022 178.520 176.600 -0.170 0.000 1.048 299 K CA 1.326 57.429 56.287 -0.306 0.000 0.933 299 K CB -0.133 32.047 32.500 -0.533 0.000 0.721 299 K HN 0.046 nan 8.250 nan 0.000 0.447 300 R N -0.695 119.725 120.500 -0.134 0.000 2.057 300 R HA 0.014 4.360 4.340 0.010 0.000 0.229 300 R C 2.033 178.296 176.300 -0.062 0.000 1.136 300 R CA 1.243 57.295 56.100 -0.081 0.000 0.952 300 R CB -0.430 29.833 30.300 -0.061 0.000 0.848 300 R HN 0.215 nan 8.270 nan 0.000 0.430 301 A N 0.871 123.656 122.820 -0.059 0.000 2.076 301 A HA -0.188 4.138 4.320 0.010 0.000 0.220 301 A C 1.798 179.356 177.584 -0.043 0.000 1.160 301 A CA 1.579 53.590 52.037 -0.044 0.000 0.653 301 A CB -0.357 18.620 19.000 -0.039 0.000 0.801 301 A HN 0.521 nan 8.150 nan 0.000 0.455 302 E N -1.252 118.914 120.200 -0.056 0.000 2.072 302 E HA -0.197 4.159 4.350 0.010 0.000 0.190 302 E C 2.235 178.812 176.600 -0.039 0.000 0.982 302 E CA 1.194 57.565 56.400 -0.048 0.000 0.803 302 E CB -0.104 29.559 29.700 -0.061 0.000 0.755 302 E HN 0.666 nan 8.360 nan 0.000 0.453 303 Q N 1.446 121.220 119.800 -0.043 0.000 2.079 303 Q HA -0.180 4.166 4.340 0.010 0.000 0.200 303 Q C 1.598 177.583 176.000 -0.025 0.000 0.974 303 Q CA 1.642 57.426 55.803 -0.032 0.000 0.840 303 Q CB 0.016 28.733 28.738 -0.033 0.000 0.898 303 Q HN 0.252 nan 8.270 nan 0.000 0.430 304 E N -0.253 119.931 120.200 -0.027 0.000 2.085 304 E HA -0.221 4.135 4.350 0.010 0.000 0.194 304 E C 1.881 178.471 176.600 -0.018 0.000 0.994 304 E CA 1.083 57.471 56.400 -0.021 0.000 0.801 304 E CB -0.270 29.417 29.700 -0.021 0.000 0.743 304 E HN 0.508 nan 8.360 nan 0.000 0.453 305 A N 1.110 123.919 122.820 -0.019 0.000 1.902 305 A HA -0.166 4.160 4.320 0.010 0.000 0.217 305 A C 2.146 179.721 177.584 -0.014 0.000 1.181 305 A CA 1.011 53.038 52.037 -0.016 0.000 0.623 305 A CB -0.458 18.532 19.000 -0.017 0.000 0.818 305 A HN 0.189 nan 8.150 nan 0.000 0.443 306 L N -0.377 120.836 121.223 -0.015 0.000 2.027 306 L HA -0.077 4.269 4.340 0.010 0.000 0.206 306 L C 2.517 179.380 176.870 -0.011 0.000 1.074 306 L CA 2.701 57.534 54.840 -0.012 0.000 0.745 306 L CB -1.112 40.939 42.059 -0.014 0.000 0.898 306 L HN 0.366 nan 8.230 nan 0.000 0.433 307 T N -0.657 113.890 114.554 -0.012 0.000 2.746 307 T HA -0.116 4.240 4.350 0.010 0.000 0.267 307 T C 1.682 176.377 174.700 -0.009 0.000 1.039 307 T CA 1.266 63.360 62.100 -0.010 0.000 1.142 307 T CB -0.826 68.036 68.868 -0.011 0.000 0.866 307 T HN 0.577 nan 8.240 nan 0.000 0.444 308 G N 0.914 109.709 108.800 -0.009 0.000 2.421 308 G HA2 -0.234 3.732 3.960 0.010 0.000 0.216 308 G HA3 -0.234 3.732 3.960 0.010 0.000 0.216 308 G C 1.375 176.271 174.900 -0.007 0.000 1.171 308 G CA 1.042 46.136 45.100 -0.008 0.000 0.775 308 G HN 0.595 nan 8.290 nan 0.000 0.543 309 E N -0.457 119.739 120.200 -0.007 0.000 2.058 309 E HA -0.203 4.153 4.350 0.010 0.000 0.194 309 E C 2.449 179.045 176.600 -0.005 0.000 0.997 309 E CA 1.328 57.724 56.400 -0.006 0.000 0.801 309 E CB -0.431 29.265 29.700 -0.007 0.000 0.746 309 E HN 0.351 nan 8.360 nan 0.000 0.450 310 C N 1.002 120.299 119.300 -0.006 0.000 2.432 310 C HA -0.088 4.378 4.460 0.010 0.000 0.277 310 C C 2.658 177.645 174.990 -0.004 0.000 1.249 310 C CA 0.981 59.996 59.018 -0.005 0.000 1.725 310 C CB -0.801 26.936 27.740 -0.005 0.000 2.028 310 C HN 0.353 nan 8.230 nan 0.000 0.477 311 K N 0.619 121.016 120.400 -0.005 0.000 2.057 311 K HA -0.076 4.250 4.320 0.010 0.000 0.207 311 K C 2.020 178.618 176.600 -0.004 0.000 1.049 311 K CA 1.433 57.717 56.287 -0.005 0.000 0.931 311 K CB -0.580 31.917 32.500 -0.005 0.000 0.714 311 K HN 0.583 nan 8.250 nan 0.000 0.440 312 E N 0.823 121.020 120.200 -0.005 0.000 2.072 312 E HA -0.124 4.232 4.350 0.010 0.000 0.191 312 E C 2.129 178.727 176.600 -0.004 0.000 0.985 312 E CA 0.478 56.875 56.400 -0.004 0.000 0.801 312 E CB -0.211 29.486 29.700 -0.004 0.000 0.750 312 E HN 0.250 nan 8.360 nan 0.000 0.452 313 L N 0.748 121.969 121.223 -0.004 0.000 2.141 313 L HA -0.176 4.170 4.340 0.010 0.000 0.209 313 L C 2.445 179.314 176.870 -0.003 0.000 1.094 313 L CA 1.159 55.997 54.840 -0.003 0.000 0.763 313 L CB -0.100 41.957 42.059 -0.003 0.000 0.908 313 L HN 0.161 nan 8.230 nan 0.000 0.437 314 E N -0.070 120.128 120.200 -0.003 0.000 2.107 314 E HA -0.222 4.134 4.350 0.010 0.000 0.191 314 E C 2.061 178.660 176.600 -0.003 0.000 0.982 314 E CA 0.951 57.350 56.400 -0.003 0.000 0.809 314 E CB 0.226 29.924 29.700 -0.003 0.000 0.756 314 E HN 0.386 nan 8.360 nan 0.000 0.459 315 K N 0.231 120.629 120.400 -0.003 0.000 2.103 315 K HA -0.069 4.257 4.320 0.010 0.000 0.204 315 K C 2.098 178.696 176.600 -0.003 0.000 1.052 315 K CA 0.946 57.231 56.287 -0.003 0.000 0.945 315 K CB 0.093 32.590 32.500 -0.003 0.000 0.722 315 K HN -0.017 nan 8.250 nan 0.000 0.443 316 K N 0.720 121.118 120.400 -0.003 0.000 2.057 316 K HA -0.097 4.229 4.320 0.010 0.000 0.206 316 K C 1.838 178.437 176.600 -0.002 0.000 1.050 316 K CA 1.396 57.681 56.287 -0.003 0.000 0.935 316 K CB -0.098 32.400 32.500 -0.003 0.000 0.715 316 K HN 0.029 nan 8.250 nan 0.000 0.439 317 N N 0.977 119.676 118.700 -0.002 0.000 2.120 317 N HA -0.169 4.577 4.740 0.010 0.000 0.188 317 N C 1.633 177.142 175.510 -0.002 0.000 1.024 317 N CA 1.138 54.187 53.050 -0.002 0.000 0.852 317 N CB -0.093 38.393 38.487 -0.002 0.000 1.003 317 N HN 0.115 nan 8.380 nan 0.000 0.424 318 E N 0.391 120.590 120.200 -0.002 0.000 2.106 318 E HA 0.038 4.394 4.350 0.010 0.000 0.192 318 E C 1.739 178.338 176.600 -0.002 0.000 0.984 318 E CA 1.061 57.459 56.400 -0.002 0.000 0.806 318 E CB -0.394 29.304 29.700 -0.002 0.000 0.750 318 E HN 0.348 nan 8.360 nan 0.000 0.458 319 A N 0.220 123.039 122.820 -0.003 0.000 1.933 319 A HA -0.146 4.179 4.320 0.010 0.000 0.218 319 A C 2.267 179.849 177.584 -0.003 0.000 1.175 319 A CA 1.313 53.348 52.037 -0.003 0.000 0.628 319 A CB -0.679 18.319 19.000 -0.003 0.000 0.814 319 A HN 0.312 nan 8.150 nan 0.000 0.444 320 L N -0.753 120.469 121.223 -0.002 0.000 2.046 320 L HA -0.193 4.153 4.340 0.010 0.000 0.208 320 L C 2.537 179.406 176.870 -0.001 0.000 1.077 320 L CA 1.648 56.487 54.840 -0.002 0.000 0.747 320 L CB -0.413 41.645 42.059 -0.001 0.000 0.896 320 L HN 0.345 nan 8.230 nan 0.000 0.432 321 K N -0.100 120.299 120.400 -0.001 0.000 2.152 321 K HA -0.197 4.128 4.320 0.010 0.000 0.206 321 K C 1.944 178.544 176.600 -0.001 0.000 1.048 321 K CA 1.326 57.613 56.287 -0.001 0.000 0.933 321 K CB -0.072 32.428 32.500 -0.000 0.000 0.721 321 K HN 0.418 nan 8.250 nan 0.000 0.447 322 E N 0.362 120.561 120.200 -0.002 0.000 2.028 322 E HA -0.117 4.239 4.350 0.010 0.000 0.190 322 E C 2.151 178.749 176.600 -0.003 0.000 0.984 322 E CA 0.695 57.093 56.400 -0.003 0.000 0.800 322 E CB 0.046 29.743 29.700 -0.004 0.000 0.758 322 E HN 0.196 nan 8.360 nan 0.000 0.448 323 R N 0.518 121.016 120.500 -0.003 0.000 2.096 323 R HA -0.174 4.172 4.340 0.010 0.000 0.240 323 R C 2.390 178.690 176.300 -0.001 0.000 1.139 323 R CA 1.220 57.318 56.100 -0.003 0.000 0.952 323 R CB -0.421 29.877 30.300 -0.003 0.000 0.854 323 R HN 0.121 nan 8.270 nan 0.000 0.436 324 A N 1.682 124.502 122.820 -0.000 0.000 1.851 324 A HA -0.235 4.091 4.320 0.010 0.000 0.216 324 A C 1.710 179.296 177.584 0.003 0.000 1.195 324 A CA 2.031 54.069 52.037 0.002 0.000 0.622 324 A CB -0.626 18.375 19.000 0.002 0.000 0.831 324 A HN 0.214 nan 8.150 nan 0.000 0.444 325 D N -0.576 119.825 120.400 0.002 0.000 2.092 325 D HA -0.140 4.505 4.640 0.010 0.000 0.193 325 D C 2.310 178.612 176.300 0.003 0.000 0.994 325 D CA 1.722 55.724 54.000 0.004 0.000 0.828 325 D CB -0.670 40.131 40.800 0.002 0.000 0.963 325 D HN 0.388 nan 8.370 nan 0.000 0.450 326 S N -0.249 115.451 115.700 -0.001 0.000 2.368 326 S HA -0.165 4.311 4.470 0.010 0.000 0.226 326 S C 2.149 176.748 174.600 -0.002 0.000 1.044 326 S CA 0.990 59.187 58.200 -0.005 0.000 1.062 326 S CB -0.452 62.742 63.200 -0.010 0.000 0.931 326 S HN 0.212 nan 8.310 nan 0.000 0.440 327 L N 0.772 121.996 121.223 0.001 0.000 2.083 327 L HA -0.104 4.242 4.340 0.010 0.000 0.209 327 L C 2.890 179.768 176.870 0.014 0.000 1.083 327 L CA 1.241 56.084 54.840 0.005 0.000 0.752 327 L CB -0.643 41.419 42.059 0.005 0.000 0.899 327 L HN 0.457 nan 8.230 nan 0.000 0.433 328 A N -0.133 122.695 122.820 0.014 0.000 1.898 328 A HA -0.194 4.132 4.320 0.010 0.000 0.216 328 A C 2.311 179.912 177.584 0.030 0.000 1.181 328 A CA 1.459 53.507 52.037 0.019 0.000 0.620 328 A CB -0.266 18.743 19.000 0.015 0.000 0.819 328 A HN 0.299 nan 8.150 nan 0.000 0.442 329 K N -0.574 119.842 120.400 0.027 0.000 2.057 329 K HA -0.162 4.164 4.320 0.010 0.000 0.207 329 K C 2.102 178.741 176.600 0.064 0.000 1.049 329 K CA 1.494 57.805 56.287 0.040 0.000 0.931 329 K CB -0.144 32.369 32.500 0.021 0.000 0.714 329 K HN 0.652 nan 8.250 nan 0.000 0.440 330 E N 1.055 121.277 120.200 0.037 0.000 2.058 330 E HA -0.191 4.165 4.350 0.010 0.000 0.194 330 E C 1.995 178.655 176.600 0.100 0.000 0.997 330 E CA 1.105 57.532 56.400 0.045 0.000 0.801 330 E CB -0.017 29.689 29.700 0.009 0.000 0.746 330 E HN 0.216 nan 8.360 nan 0.000 0.450 331 I N 0.619 121.229 120.570 0.067 0.000 2.163 331 I HA -0.301 3.875 4.170 0.010 0.000 0.243 331 I C 2.648 178.807 176.117 0.070 0.000 1.085 331 I CA 1.178 62.514 61.300 0.060 0.000 1.347 331 I CB -0.199 37.823 38.000 0.036 0.000 1.044 331 I HN 0.201 nan 8.210 nan 0.000 0.408 332 Q N 0.198 120.042 119.800 0.073 0.000 2.124 332 Q HA -0.254 4.092 4.340 0.010 0.000 0.202 332 Q C 2.006 178.052 176.000 0.076 0.000 0.977 332 Q CA 1.745 57.584 55.803 0.060 0.000 0.850 332 Q CB -0.553 28.218 28.738 0.055 0.000 0.901 332 Q HN 0.567 nan 8.270 nan 0.000 0.429 333 Y N -0.102 120.198 120.300 -0.000 0.000 2.145 333 Y HA -0.196 4.360 4.550 0.010 0.000 0.286 333 Y C 1.674 177.574 175.900 -0.000 0.000 1.145 333 Y CA 1.811 59.911 58.100 -0.000 0.000 1.148 333 Y CB -0.129 38.331 38.460 -0.000 0.000 0.981 333 Y HN 0.124 nan 8.280 nan 0.000 0.507 334 L N -0.130 121.184 121.223 0.151 0.000 2.056 334 L HA -0.235 4.110 4.340 0.010 0.000 0.207 334 L C 2.462 179.318 176.870 -0.024 0.000 1.078 334 L CA 1.645 56.521 54.840 0.059 0.000 0.749 334 L CB -0.566 41.551 42.059 0.096 0.000 0.901 334 L HN 0.143 nan 8.230 nan 0.000 0.433 335 K N 0.023 120.418 120.400 -0.009 0.000 2.009 335 K HA -0.211 4.115 4.320 0.010 0.000 0.210 335 K C 1.781 178.346 176.600 -0.058 0.000 1.049 335 K CA 1.870 58.143 56.287 -0.023 0.000 0.929 335 K CB -0.178 32.317 32.500 -0.008 0.000 0.714 335 K HN 0.232 nan 8.250 nan 0.000 0.440 336 D N 0.751 121.096 120.400 -0.090 0.000 2.123 336 D HA -0.174 4.472 4.640 0.010 0.000 0.196 336 D C 1.791 177.997 176.300 -0.158 0.000 0.992 336 D CA 0.780 54.706 54.000 -0.124 0.000 0.833 336 D CB -0.280 40.422 40.800 -0.163 0.000 0.954 336 D HN 0.002 nan 8.370 nan 0.000 0.455 337 L N 0.942 122.030 121.223 -0.226 0.000 2.013 337 L HA -0.154 4.192 4.340 0.010 0.000 0.212 337 L C 2.151 178.960 176.870 -0.102 0.000 1.073 337 L CA 1.416 56.137 54.840 -0.198 0.000 0.753 337 L CB -0.622 41.315 42.059 -0.204 0.000 0.890 337 L HN 0.060 nan 8.230 nan 0.000 0.432 338 I N -0.756 119.770 120.570 -0.073 0.000 2.179 338 I HA -0.299 3.877 4.170 0.010 0.000 0.242 338 I C 2.342 178.435 176.117 -0.041 0.000 1.088 338 I CA 1.524 62.798 61.300 -0.043 0.000 1.357 338 I CB -0.385 37.598 38.000 -0.029 0.000 1.051 338 I HN 0.343 nan 8.210 nan 0.000 0.409 339 E N 0.482 120.655 120.200 -0.045 0.000 2.153 339 E HA -0.276 4.080 4.350 0.010 0.000 0.194 339 E C 2.006 178.583 176.600 -0.039 0.000 0.988 339 E CA 1.046 57.423 56.400 -0.037 0.000 0.811 339 E CB -0.123 29.555 29.700 -0.037 0.000 0.746 339 E HN 0.471 nan 8.360 nan 0.000 0.466 340 E N 1.046 121.215 120.200 -0.053 0.000 2.153 340 E HA -0.124 4.232 4.350 0.010 0.000 0.194 340 E C 0.648 177.226 176.600 -0.036 0.000 0.988 340 E CA 0.362 56.733 56.400 -0.049 0.000 0.811 340 E CB 0.221 29.881 29.700 -0.068 0.000 0.746 340 E HN -0.055 nan 8.360 nan 0.000 0.466 341 V N 0.000 119.894 119.914 -0.034 0.000 0.000 341 V HA 0.000 4.126 4.120 0.010 0.000 0.000 341 V CA 0.000 62.285 62.300 -0.024 0.000 0.000 341 V CB 0.000 31.810 31.823 -0.021 0.000 0.000 341 V HN 0.000 nan 8.190 nan 0.000 0.000