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 2c9n_1_Y DATA FIRST_RESID 178 DATA SEQUENCE KRYKNRVASR KCRAKFKQLL QHYREVAAAK SSENDRLRLL LKQMCPSLDV DATA SEQUENCE DSIIPRTPD 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 178 K HA 0.000 nan 4.320 nan 0.000 0.191 178 K C 0.000 176.631 176.600 0.051 0.000 0.988 178 K CA 0.000 56.321 56.287 0.057 0.000 0.838 178 K CB 0.000 32.522 32.500 0.037 0.000 1.064 179 R N 0.228 120.766 120.500 0.063 0.000 2.096 179 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 179 R C 2.112 178.446 176.300 0.057 0.000 1.127 179 R CA 1.911 58.042 56.100 0.051 0.000 0.968 179 R CB -0.376 29.957 30.300 0.056 0.000 0.861 179 R HN 0.335 nan 8.270 nan 0.000 0.440 180 Y N 1.313 121.616 120.300 0.006 0.000 2.163 180 Y HA -0.134 4.415 4.550 -0.001 0.000 0.288 180 Y C 1.686 177.590 175.900 0.006 0.000 1.136 180 Y CA 1.717 59.821 58.100 0.006 0.000 1.147 180 Y CB -0.011 38.451 38.460 0.004 0.000 0.987 180 Y HN -0.053 nan 8.280 nan 0.000 0.509 181 K N -0.098 120.220 120.400 -0.136 0.000 2.097 181 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 181 K C 1.912 178.401 176.600 -0.186 0.000 1.049 181 K CA 1.484 57.651 56.287 -0.200 0.000 0.933 181 K CB -0.292 32.204 32.500 -0.006 0.000 0.717 181 K HN 0.315 nan 8.250 nan 0.000 0.442 182 N N 1.167 119.801 118.700 -0.110 0.000 2.270 182 N HA -0.130 4.609 4.740 -0.001 0.000 0.181 182 N C 1.686 177.134 175.510 -0.104 0.000 1.016 182 N CA 0.819 53.823 53.050 -0.078 0.000 0.870 182 N CB 0.119 38.586 38.487 -0.034 0.000 0.979 182 N HN 0.049 nan 8.380 nan 0.000 0.431 183 R N -0.241 120.168 120.500 -0.152 0.000 2.092 183 R HA -0.029 4.310 4.340 -0.001 0.000 0.231 183 R C 1.515 177.705 176.300 -0.182 0.000 1.119 183 R CA 1.045 57.060 56.100 -0.142 0.000 0.970 183 R CB -0.128 30.091 30.300 -0.136 0.000 0.864 183 R HN 0.109 nan 8.270 nan 0.000 0.440 184 V N 0.733 120.464 119.914 -0.306 0.000 2.379 184 V HA -0.162 3.958 4.120 -0.001 0.000 0.245 184 V C 2.408 178.424 176.094 -0.130 0.000 1.044 184 V CA 1.820 63.971 62.300 -0.249 0.000 1.036 184 V CB -0.475 31.144 31.823 -0.339 0.000 0.664 184 V HN 0.493 nan 8.190 nan 0.000 0.453 185 A N -0.496 122.257 122.820 -0.112 0.000 1.969 185 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 185 A C 2.469 180.039 177.584 -0.022 0.000 1.169 185 A CA 2.038 54.041 52.037 -0.057 0.000 0.635 185 A CB -0.539 18.435 19.000 -0.043 0.000 0.810 185 A HN 0.504 nan 8.150 nan 0.000 0.445 186 S N -0.363 115.323 115.700 -0.023 0.000 2.368 186 S HA -0.140 4.329 4.470 -0.001 0.000 0.224 186 S C 2.062 176.675 174.600 0.022 0.000 1.029 186 S CA 1.344 59.551 58.200 0.012 0.000 0.988 186 S CB -0.294 62.906 63.200 -0.000 0.000 0.838 186 S HN 0.621 nan 8.310 nan 0.000 0.462 187 R N 1.293 121.788 120.500 -0.008 0.000 2.091 187 R HA -0.088 4.251 4.340 -0.001 0.000 0.238 187 R C 2.451 178.755 176.300 0.008 0.000 1.136 187 R CA 1.491 57.591 56.100 -0.001 0.000 0.959 187 R CB -0.238 30.049 30.300 -0.022 0.000 0.856 187 R HN 0.331 nan 8.270 nan 0.000 0.437 188 K N 0.357 120.749 120.400 -0.013 0.000 2.097 188 K HA -0.170 4.149 4.320 -0.001 0.000 0.205 188 K C 2.211 178.794 176.600 -0.027 0.000 1.050 188 K CA 1.507 57.777 56.287 -0.029 0.000 0.938 188 K CB -0.250 32.221 32.500 -0.049 0.000 0.718 188 K HN 0.228 nan 8.250 nan 0.000 0.442 189 C N 1.005 120.324 119.300 0.032 0.000 2.453 189 C HA 0.017 4.476 4.460 -0.001 0.000 0.277 189 C C 2.666 177.896 174.990 0.400 0.000 1.262 189 C CA 0.830 59.926 59.018 0.131 0.000 1.718 189 C CB -0.775 27.127 27.740 0.271 0.000 2.031 189 C HN 0.494 nan 8.230 nan 0.000 0.480 190 R N 0.407 121.072 120.500 0.276 0.000 2.081 190 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 190 R C 2.397 178.820 176.300 0.205 0.000 1.131 190 R CA 1.628 57.881 56.100 0.255 0.000 0.960 190 R CB -0.429 29.942 30.300 0.118 0.000 0.856 190 R HN 0.620 nan 8.270 nan 0.000 0.436 191 A N 1.145 124.024 122.820 0.099 0.000 1.968 191 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 191 A C 1.976 179.574 177.584 0.023 0.000 1.169 191 A CA 1.117 53.184 52.037 0.051 0.000 0.638 191 A CB -0.303 18.703 19.000 0.009 0.000 0.812 191 A HN 0.193 nan 8.150 nan 0.000 0.446 192 K N -1.771 118.588 120.400 -0.068 0.000 2.280 192 K HA -0.115 4.204 4.320 -0.001 0.000 0.202 192 K C 1.098 177.589 176.600 -0.182 0.000 1.047 192 K CA 1.262 57.389 56.287 -0.267 0.000 0.942 192 K CB -0.201 31.939 32.500 -0.600 0.000 0.739 192 K HN 0.422 nan 8.250 nan 0.000 0.457 193 F N 0.719 120.675 119.950 0.010 0.000 2.437 193 F HA 0.099 4.627 4.527 0.001 0.000 0.288 193 F C 2.123 177.943 175.800 0.033 0.000 1.085 193 F CA 0.381 58.397 58.000 0.027 0.000 1.430 193 F CB 0.076 39.089 39.000 0.022 0.000 1.120 193 F HN -0.189 nan 8.300 nan 0.000 0.556 194 K N 0.713 121.231 120.400 0.198 0.000 2.057 194 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 194 K C 1.974 178.628 176.600 0.091 0.000 1.049 194 K CA 1.637 57.998 56.287 0.123 0.000 0.931 194 K CB -0.691 31.858 32.500 0.083 0.000 0.714 194 K HN 0.420 nan 8.250 nan 0.000 0.440 195 Q N 0.516 120.350 119.800 0.056 0.000 2.172 195 Q HA -0.081 4.258 4.340 -0.001 0.000 0.200 195 Q C 1.946 177.970 176.000 0.040 0.000 0.964 195 Q CA 1.000 56.820 55.803 0.027 0.000 0.855 195 Q CB -0.568 28.158 28.738 -0.019 0.000 0.918 195 Q HN 0.048 nan 8.270 nan 0.000 0.444 196 L N -0.003 121.254 121.223 0.056 0.000 2.046 196 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 196 L C 2.061 179.057 176.870 0.210 0.000 1.077 196 L CA 1.461 56.358 54.840 0.094 0.000 0.747 196 L CB -0.777 41.377 42.059 0.158 0.000 0.896 196 L HN 0.457 nan 8.230 nan 0.000 0.432 197 L N -1.067 120.282 121.223 0.211 0.000 2.093 197 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 197 L C 2.468 179.426 176.870 0.145 0.000 1.085 197 L CA 1.653 56.614 54.840 0.201 0.000 0.755 197 L CB -0.766 41.382 42.059 0.149 0.000 0.904 197 L HN 0.376 nan 8.230 nan 0.000 0.435 198 Q N -0.913 118.950 119.800 0.105 0.000 2.079 198 Q HA -0.282 4.058 4.340 -0.001 0.000 0.200 198 Q C 2.236 178.268 176.000 0.053 0.000 0.974 198 Q CA 2.080 57.923 55.803 0.068 0.000 0.840 198 Q CB -0.243 28.527 28.738 0.053 0.000 0.898 198 Q HN 0.771 nan 8.270 nan 0.000 0.430 199 H N -0.769 118.262 119.070 -0.066 0.000 2.321 199 H HA -0.149 4.405 4.556 -0.002 0.000 0.300 199 H C 1.339 176.562 175.328 -0.175 0.000 1.087 199 H CA 2.141 58.087 56.048 -0.170 0.000 1.319 199 H CB -0.251 29.322 29.762 -0.315 0.000 1.379 199 H HN 0.217 nan 8.280 nan 0.000 0.501 200 Y N 0.207 120.511 120.300 0.008 0.000 2.439 200 Y HA -0.001 4.548 4.550 -0.002 0.000 0.292 200 Y C 2.789 178.652 175.900 -0.061 0.000 1.130 200 Y CA 0.996 59.065 58.100 -0.051 0.000 1.254 200 Y CB -0.215 38.275 38.460 0.051 0.000 1.000 200 Y HN 0.189 nan 8.280 nan 0.000 0.554 201 R N 0.466 121.020 120.500 0.089 0.000 2.073 201 R HA -0.134 4.205 4.340 -0.001 0.000 0.229 201 R C 1.789 178.087 176.300 -0.004 0.000 1.120 201 R CA 1.570 57.699 56.100 0.048 0.000 0.967 201 R CB 0.024 30.351 30.300 0.045 0.000 0.862 201 R HN 0.403 nan 8.270 nan 0.000 0.436 202 E N -0.439 119.728 120.200 -0.055 0.000 2.072 202 E HA -0.123 4.226 4.350 -0.001 0.000 0.190 202 E C 1.987 178.526 176.600 -0.101 0.000 0.982 202 E CA 1.184 57.536 56.400 -0.079 0.000 0.803 202 E CB 0.103 29.741 29.700 -0.103 0.000 0.755 202 E HN 0.112 nan 8.360 nan 0.000 0.453 203 V N 1.592 121.402 119.914 -0.175 0.000 2.343 203 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 203 V C 2.351 178.425 176.094 -0.033 0.000 1.051 203 V CA 1.809 64.027 62.300 -0.136 0.000 1.036 203 V CB -0.654 31.047 31.823 -0.203 0.000 0.654 203 V HN 0.308 nan 8.190 nan 0.000 0.451 204 A N -0.037 122.785 122.820 0.003 0.000 1.908 204 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 204 A C 2.409 179.995 177.584 0.002 0.000 1.181 204 A CA 2.280 54.328 52.037 0.019 0.000 0.627 204 A CB -0.749 18.270 19.000 0.031 0.000 0.818 204 A HN 0.574 nan 8.150 nan 0.000 0.445 205 A N -0.306 122.510 122.820 -0.006 0.000 1.873 205 A HA 0.232 4.551 4.320 -0.001 0.000 0.215 205 A C 2.533 180.111 177.584 -0.011 0.000 1.186 205 A CA 1.967 54.000 52.037 -0.008 0.000 0.616 205 A CB -1.087 17.907 19.000 -0.010 0.000 0.823 205 A HN 1.065 nan 8.150 nan 0.000 0.442 206 A N -0.173 122.635 122.820 -0.020 0.000 1.908 206 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 206 A C 2.082 179.660 177.584 -0.011 0.000 1.181 206 A CA 1.876 53.902 52.037 -0.019 0.000 0.627 206 A CB -0.374 18.607 19.000 -0.031 0.000 0.818 206 A HN 0.349 nan 8.150 nan 0.000 0.445 207 K N -0.180 120.215 120.400 -0.008 0.000 2.097 207 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 207 K C 2.335 178.936 176.600 0.001 0.000 1.050 207 K CA 1.306 57.593 56.287 0.000 0.000 0.938 207 K CB -0.644 31.860 32.500 0.007 0.000 0.718 207 K HN 0.461 nan 8.250 nan 0.000 0.442 208 S N 1.201 116.901 115.700 0.000 0.000 2.368 208 S HA -0.114 4.355 4.470 -0.001 0.000 0.224 208 S C 2.117 176.716 174.600 -0.001 0.000 1.029 208 S CA 1.801 60.001 58.200 0.000 0.000 0.988 208 S CB -0.112 63.089 63.200 0.001 0.000 0.838 208 S HN 0.462 nan 8.310 nan 0.000 0.462 209 S N 0.951 116.650 115.700 -0.002 0.000 2.368 209 S HA -0.093 4.376 4.470 -0.001 0.000 0.224 209 S C 1.900 176.500 174.600 -0.001 0.000 1.029 209 S CA 1.275 59.474 58.200 -0.002 0.000 0.988 209 S CB -0.773 62.425 63.200 -0.004 0.000 0.838 209 S HN 0.727 nan 8.310 nan 0.000 0.462 210 E N 2.064 122.263 120.200 -0.001 0.000 2.077 210 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 210 E C 2.234 178.834 176.600 0.001 0.000 0.989 210 E CA 1.222 57.622 56.400 -0.000 0.000 0.800 210 E CB -0.375 29.325 29.700 0.000 0.000 0.746 210 E HN 0.620 nan 8.360 nan 0.000 0.452 211 N N 0.797 119.498 118.700 0.001 0.000 2.104 211 N HA -0.191 4.548 4.740 -0.001 0.000 0.190 211 N C 1.177 176.688 175.510 0.001 0.000 1.024 211 N CA 1.775 54.826 53.050 0.002 0.000 0.853 211 N CB -0.207 38.282 38.487 0.002 0.000 1.008 211 N HN 0.194 nan 8.380 nan 0.000 0.424 212 D N 0.332 120.732 120.400 0.000 0.000 2.178 212 D HA -0.059 4.580 4.640 -0.001 0.000 0.202 212 D C 2.080 178.380 176.300 0.000 0.000 0.974 212 D CA 0.634 54.635 54.000 0.000 0.000 0.841 212 D CB -0.124 40.676 40.800 -0.000 0.000 0.953 212 D HN 0.369 nan 8.370 nan 0.000 0.478 213 R N 0.019 120.519 120.500 0.000 0.000 2.073 213 R HA 0.043 4.382 4.340 -0.001 0.000 0.229 213 R C 2.471 178.771 176.300 0.001 0.000 1.120 213 R CA 0.497 56.598 56.100 0.000 0.000 0.967 213 R CB -0.333 29.967 30.300 0.000 0.000 0.862 213 R HN 0.200 nan 8.270 nan 0.000 0.436 214 L N 0.249 121.473 121.223 0.001 0.000 2.093 214 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 214 L C 2.530 179.401 176.870 0.001 0.000 1.085 214 L CA 1.332 56.172 54.840 0.001 0.000 0.755 214 L CB -0.259 41.802 42.059 0.002 0.000 0.904 214 L HN 0.098 nan 8.230 nan 0.000 0.435 215 R N -0.669 119.831 120.500 0.001 0.000 2.115 215 R HA -0.143 4.196 4.340 -0.001 0.000 0.230 215 R C 2.135 178.435 176.300 0.001 0.000 1.111 215 R CA 1.006 57.107 56.100 0.001 0.000 0.976 215 R CB -0.290 30.011 30.300 0.001 0.000 0.870 215 R HN 0.185 nan 8.270 nan 0.000 0.445 216 L N 0.512 121.735 121.223 0.001 0.000 2.131 216 L HA -0.050 4.289 4.340 -0.001 0.000 0.206 216 L C 1.936 178.807 176.870 0.001 0.000 1.087 216 L CA 1.250 56.090 54.840 0.000 0.000 0.767 216 L CB -0.371 41.688 42.059 0.000 0.000 0.917 216 L HN 0.091 nan 8.230 nan 0.000 0.441 217 L N -0.927 120.297 121.223 0.001 0.000 2.046 217 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 217 L C 2.242 179.112 176.870 0.001 0.000 1.077 217 L CA 1.714 56.554 54.840 0.001 0.000 0.747 217 L CB -0.873 41.187 42.059 0.001 0.000 0.896 217 L HN 0.333 nan 8.230 nan 0.000 0.432 218 L N -0.415 120.808 121.223 0.001 0.000 2.131 218 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 218 L C 2.441 179.312 176.870 0.001 0.000 1.092 218 L CA 1.798 56.639 54.840 0.001 0.000 0.759 218 L CB -0.805 41.255 42.059 0.001 0.000 0.903 218 L HN 0.273 nan 8.230 nan 0.000 0.435 219 K N -0.633 119.767 120.400 0.001 0.000 2.103 219 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 219 K C 2.090 178.690 176.600 0.000 0.000 1.052 219 K CA 1.427 57.714 56.287 0.001 0.000 0.945 219 K CB -0.131 32.369 32.500 0.000 0.000 0.722 219 K HN 0.498 nan 8.250 nan 0.000 0.443 220 Q N -0.736 119.064 119.800 0.000 0.000 2.050 220 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 220 Q C 1.857 177.858 176.000 0.001 0.000 0.980 220 Q CA 1.456 57.260 55.803 0.000 0.000 0.840 220 Q CB -0.119 28.620 28.738 0.000 0.000 0.898 220 Q HN 0.284 nan 8.270 nan 0.000 0.424 221 M N -0.554 119.046 119.600 0.001 0.000 2.200 221 M HA -0.049 4.430 4.480 -0.001 0.000 0.265 221 M C 1.033 177.334 176.300 0.001 0.000 1.066 221 M CA 0.700 56.000 55.300 0.001 0.000 1.127 221 M CB -0.312 32.288 32.600 0.001 0.000 1.379 221 M HN 0.121 nan 8.290 nan 0.000 0.420 222 C N 1.019 120.320 119.300 0.001 0.000 3.075 222 C HA 0.318 4.777 4.460 -0.001 0.000 0.262 222 C C -1.221 173.769 174.990 0.000 0.000 1.371 222 C CA -1.031 57.987 59.018 0.001 0.000 1.594 222 C CB -0.353 27.388 27.740 0.001 0.000 1.849 222 C HN 0.255 nan 8.230 nan 0.000 0.475 223 P HA -0.143 nan 4.420 nan 0.000 0.220 223 P C 1.423 178.723 177.300 0.000 0.000 1.144 223 P CA 1.535 64.636 63.100 0.000 0.000 0.800 223 P CB 0.072 31.772 31.700 0.000 0.000 0.772 224 S N -2.507 113.193 115.700 0.000 0.000 2.605 224 S HA 0.160 4.629 4.470 -0.001 0.000 0.217 224 S C 0.404 175.004 174.600 0.000 0.000 0.958 224 S CA -0.329 57.871 58.200 0.000 0.000 0.919 224 S CB -0.635 62.565 63.200 0.000 0.000 0.780 224 S HN -0.039 nan 8.310 nan 0.000 0.507 225 L N 2.529 123.752 121.223 0.000 0.000 2.295 225 L HA 0.536 4.876 4.340 -0.001 0.000 0.285 225 L C -0.706 176.165 176.870 0.000 0.000 1.035 225 L CA -0.269 54.572 54.840 0.000 0.000 0.806 225 L CB 1.436 43.495 42.059 0.001 0.000 1.214 225 L HN -0.014 nan 8.230 nan 0.000 0.426 226 D N 4.053 124.454 120.400 0.000 0.000 2.517 226 D HA 0.084 4.723 4.640 -0.001 0.000 0.220 226 D C 1.116 177.416 176.300 0.000 0.000 1.158 226 D CA -0.000 54.000 54.000 0.000 0.000 0.992 226 D CB 0.747 41.547 40.800 0.000 0.000 1.058 226 D HN 0.441 nan 8.370 nan 0.000 0.516 227 V N 3.219 123.134 119.914 0.000 0.000 2.287 227 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 227 V C 1.672 177.766 176.094 0.000 0.000 1.053 227 V CA 1.932 64.233 62.300 0.000 0.000 1.027 227 V CB -0.472 31.351 31.823 0.001 0.000 0.646 227 V HN 0.436 nan 8.190 nan 0.000 0.447 228 D N 0.030 120.430 120.400 0.000 0.000 2.265 228 D HA -0.134 4.505 4.640 -0.001 0.000 0.208 228 D C 2.228 178.528 176.300 0.000 0.000 0.977 228 D CA 1.483 55.483 54.000 0.000 0.000 0.871 228 D CB -0.147 40.653 40.800 -0.000 0.000 0.925 228 D HN 0.392 nan 8.370 nan 0.000 0.485 229 S N -0.593 115.107 115.700 0.000 0.000 2.425 229 S HA 0.079 4.548 4.470 -0.001 0.000 0.225 229 S C 1.893 176.493 174.600 0.000 0.000 1.024 229 S CA 0.165 58.365 58.200 -0.000 0.000 0.951 229 S CB 0.190 63.390 63.200 -0.000 0.000 0.796 229 S HN 0.239 nan 8.310 nan 0.000 0.498 230 I N 1.144 121.715 120.570 0.000 0.000 2.185 230 I HA 0.040 4.209 4.170 -0.001 0.000 0.235 230 I C 0.393 176.510 176.117 0.000 0.000 1.069 230 I CA 1.137 62.437 61.300 0.000 0.000 1.354 230 I CB -0.050 37.950 38.000 0.001 0.000 1.093 230 I HN 0.113 nan 8.210 nan 0.000 0.411 231 I N 3.442 124.012 120.570 0.000 0.000 2.377 231 I HA 0.201 4.370 4.170 -0.001 0.000 0.282 231 I C -2.153 173.964 176.117 0.000 0.000 1.091 231 I CA -1.868 59.432 61.300 0.001 0.000 1.207 231 I CB 0.272 38.273 38.000 0.001 0.000 1.429 231 I HN -0.021 nan 8.210 nan 0.000 0.491 232 P HA 0.016 nan 4.420 nan 0.000 0.266 232 P C -0.336 176.964 177.300 -0.000 0.000 1.193 232 P CA 0.066 63.166 63.100 -0.000 0.000 0.770 232 P CB 0.692 32.392 31.700 -0.001 0.000 0.836 233 R N 0.790 121.289 120.500 -0.000 0.000 2.582 233 R HA 0.388 4.728 4.340 -0.001 0.000 0.271 233 R C 0.505 176.805 176.300 -0.001 0.000 1.078 233 R CA 0.000 56.100 56.100 -0.000 0.000 1.127 233 R CB 0.301 30.601 30.300 -0.000 0.000 1.038 233 R HN 0.451 nan 8.270 nan 0.000 0.500 234 T N 3.213 117.767 114.554 -0.001 0.000 2.888 234 T HA 0.367 4.716 4.350 -0.001 0.000 0.284 234 T C -1.923 172.776 174.700 -0.001 0.000 1.017 234 T CA -1.287 60.812 62.100 -0.002 0.000 1.022 234 T CB 1.573 70.439 68.868 -0.002 0.000 1.013 234 T HN 0.501 nan 8.240 nan 0.000 0.465 235 P HA 0.478 nan 4.420 nan 0.000 0.282 235 P C -1.003 176.296 177.300 -0.002 0.000 1.286 235 P CA -0.262 62.837 63.100 -0.002 0.000 0.777 235 P CB 0.654 32.353 31.700 -0.002 0.000 1.184 236 D N 0.000 120.399 120.400 -0.001 0.000 0.000 236 D HA 0.000 4.639 4.640 -0.001 0.000 0.000 236 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 236 D CB 0.000 40.801 40.800 0.001 0.000 0.000 236 D HN 0.000 nan 8.370 nan 0.000 0.000