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 1uj0_1_A DATA FIRST_RESID 203 DATA SEQUENCE MARRVRALYD FEAVEDNELT FKHGELITVL DDSDANWWQG ENHRGTGLFP DATA SEQUENCE SNFVTTDL 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 203 M HA 0.000 nan 4.480 nan 0.000 0.227 203 M C 0.000 176.276 176.300 -0.039 0.000 1.140 203 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 203 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 204 A N 3.071 125.872 122.820 -0.032 0.000 2.492 204 A HA 0.557 4.877 4.320 0.000 0.000 0.254 204 A C 0.435 177.999 177.584 -0.033 0.000 1.091 204 A CA -0.133 51.882 52.037 -0.035 0.000 0.768 204 A CB 0.102 19.091 19.000 -0.017 0.000 1.028 204 A HN 0.698 nan 8.150 nan 0.000 0.498 205 R N 2.639 123.111 120.500 -0.046 0.000 2.573 205 R HA 0.669 5.009 4.340 0.000 0.000 0.272 205 R C -0.811 175.478 176.300 -0.019 0.000 1.009 205 R CA -0.923 55.155 56.100 -0.036 0.000 1.059 205 R CB 0.952 31.219 30.300 -0.054 0.000 1.112 205 R HN 0.590 nan 8.270 nan 0.000 0.517 206 R N 0.942 121.433 120.500 -0.014 0.000 2.540 206 R HA 0.468 4.809 4.340 0.000 0.000 0.287 206 R C -0.095 176.202 176.300 -0.006 0.000 0.980 206 R CA -0.812 55.280 56.100 -0.014 0.000 0.966 206 R CB 1.793 32.080 30.300 -0.023 0.000 1.106 206 R HN 0.680 nan 8.270 nan 0.000 0.480 207 V N -1.177 118.727 119.914 -0.018 0.000 3.130 207 V HA 0.666 4.786 4.120 0.000 0.000 0.310 207 V C -0.303 175.736 176.094 -0.092 0.000 1.158 207 V CA -1.282 61.010 62.300 -0.014 0.000 1.029 207 V CB 2.758 34.622 31.823 0.068 0.000 1.057 207 V HN 0.550 nan 8.190 nan 0.000 0.436 208 R N 1.160 121.603 120.500 -0.096 0.000 2.514 208 R HA 0.769 5.109 4.340 0.000 0.000 0.301 208 R C -0.156 176.040 176.300 -0.174 0.000 0.962 208 R CA -0.271 55.745 56.100 -0.141 0.000 0.882 208 R CB 2.099 32.331 30.300 -0.113 0.000 1.143 208 R HN 1.143 nan 8.270 nan 0.000 0.452 209 A N 3.608 126.291 122.820 -0.229 0.000 2.488 209 A HA 0.152 4.472 4.320 0.000 0.000 0.249 209 A C 1.203 178.748 177.584 -0.064 0.000 1.083 209 A CA -0.133 51.804 52.037 -0.166 0.000 0.768 209 A CB 0.201 19.147 19.000 -0.090 0.000 1.017 209 A HN 0.816 nan 8.150 nan 0.000 0.496 210 L N 1.204 122.372 121.223 -0.093 0.000 2.375 210 L HA 0.136 4.476 4.340 0.000 0.000 0.215 210 L C -0.425 176.030 176.870 -0.692 0.000 1.108 210 L CA 0.658 55.246 54.840 -0.421 0.000 0.830 210 L CB -0.224 41.413 42.059 -0.703 0.000 0.959 210 L HN 0.772 nan 8.230 nan 0.000 0.457 211 Y N -2.054 118.398 120.300 0.253 0.000 2.625 211 Y HA 0.317 4.867 4.550 -0.000 0.000 0.338 211 Y C -0.454 175.695 175.900 0.414 0.000 1.123 211 Y CA -1.957 56.246 58.100 0.172 0.000 1.046 211 Y CB 0.632 38.974 38.460 -0.198 0.000 1.299 211 Y HN -0.214 nan 8.280 nan 0.000 0.464 212 D N 1.323 121.990 120.400 0.446 0.000 2.399 212 D HA 0.204 4.844 4.640 0.000 0.000 0.241 212 D C -1.194 175.326 176.300 0.366 0.000 1.133 212 D CA 0.641 54.849 54.000 0.346 0.000 0.890 212 D CB 0.576 41.499 40.800 0.205 0.000 1.201 212 D HN 0.432 nan 8.370 nan 0.000 0.432 213 F N 1.094 120.904 119.950 -0.232 0.000 2.585 213 F HA 0.219 4.748 4.527 0.003 0.000 0.319 213 F C -0.787 174.785 175.800 -0.380 0.000 1.165 213 F CA -0.932 56.818 58.000 -0.418 0.000 0.949 213 F CB 1.665 40.002 39.000 -1.105 0.000 1.218 213 F HN 0.050 nan 8.300 nan 0.000 0.453 214 E N 5.109 124.887 120.200 -0.703 0.000 2.109 214 E HA 0.625 4.975 4.350 0.000 0.000 0.278 214 E C -0.663 175.474 176.600 -0.772 0.000 0.954 214 E CA -0.597 55.478 56.400 -0.542 0.000 0.779 214 E CB 1.544 31.073 29.700 -0.285 0.000 1.093 214 E HN 0.778 nan 8.360 nan 0.000 0.401 215 A N 3.635 126.149 122.820 -0.509 0.000 2.567 215 A HA 0.159 4.479 4.320 0.000 0.000 0.240 215 A C 1.112 178.553 177.584 -0.237 0.000 1.053 215 A CA 0.510 52.359 52.037 -0.312 0.000 0.755 215 A CB 0.047 19.009 19.000 -0.063 0.000 0.978 215 A HN 0.913 nan 8.150 nan 0.000 0.507 216 V N 0.122 119.929 119.914 -0.179 0.000 2.908 216 V HA 0.205 4.326 4.120 0.000 0.000 0.240 216 V C 0.595 176.651 176.094 -0.063 0.000 1.117 216 V CA 0.718 62.950 62.300 -0.113 0.000 1.133 216 V CB -0.861 30.904 31.823 -0.097 0.000 0.857 216 V HN 0.773 nan 8.190 nan 0.000 0.478 217 E N 0.761 120.934 120.200 -0.044 0.000 2.250 217 E HA 0.428 4.778 4.350 0.000 0.000 0.269 217 E C 1.146 177.737 176.600 -0.014 0.000 1.018 217 E CA 0.379 56.757 56.400 -0.036 0.000 0.873 217 E CB 1.283 30.949 29.700 -0.057 0.000 1.134 217 E HN 0.412 nan 8.360 nan 0.000 0.403 218 D N 1.684 122.076 120.400 -0.013 0.000 2.178 218 D HA -0.177 4.463 4.640 0.000 0.000 0.201 218 D C 1.235 177.548 176.300 0.021 0.000 0.980 218 D CA 1.503 55.504 54.000 0.002 0.000 0.842 218 D CB -0.681 40.117 40.800 -0.003 0.000 0.948 218 D HN 0.486 nan 8.370 nan 0.000 0.472 219 N N -0.158 118.551 118.700 0.016 0.000 2.449 219 N HA 0.048 4.788 4.740 0.000 0.000 0.191 219 N C -0.151 175.414 175.510 0.091 0.000 1.161 219 N CA 0.089 53.160 53.050 0.036 0.000 0.863 219 N CB -0.007 38.481 38.487 0.002 0.000 0.980 219 N HN 0.588 nan 8.380 nan 0.000 0.458 220 E N -0.227 120.044 120.200 0.119 0.000 2.250 220 E HA 0.342 4.692 4.350 0.000 0.000 0.269 220 E C -1.059 175.702 176.600 0.269 0.000 1.018 220 E CA -1.055 55.500 56.400 0.258 0.000 0.873 220 E CB 1.625 31.506 29.700 0.301 0.000 1.134 220 E HN 0.047 nan 8.360 nan 0.000 0.403 221 L N 1.193 122.665 121.223 0.414 0.000 2.309 221 L HA 0.322 4.662 4.340 0.000 0.000 0.282 221 L C -0.519 176.567 176.870 0.360 0.000 1.036 221 L CA 0.065 55.123 54.840 0.363 0.000 0.806 221 L CB 1.753 44.086 42.059 0.457 0.000 1.220 221 L HN 0.392 nan 8.230 nan 0.000 0.429 222 T N 5.942 120.604 114.554 0.180 0.000 2.799 222 T HA 0.638 4.988 4.350 0.000 0.000 0.286 222 T C -0.699 174.102 174.700 0.168 0.000 0.973 222 T CA 0.104 62.239 62.100 0.059 0.000 1.035 222 T CB 0.226 69.084 68.868 -0.017 0.000 0.932 222 T HN 0.438 nan 8.240 nan 0.000 0.469 223 F N 0.344 120.394 119.950 0.168 0.000 2.685 223 F HA 0.836 5.364 4.527 0.001 0.000 0.315 223 F C -1.170 174.730 175.800 0.167 0.000 1.126 223 F CA -1.489 56.584 58.000 0.121 0.000 0.950 223 F CB 1.224 40.262 39.000 0.063 0.000 1.360 223 F HN 0.043 nan 8.300 nan 0.000 0.469 224 K N 0.137 120.825 120.400 0.480 0.000 2.318 224 K HA 0.227 4.547 4.320 0.000 0.000 0.249 224 K C -0.918 175.899 176.600 0.361 0.000 0.942 224 K CA -0.671 55.826 56.287 0.350 0.000 0.808 224 K CB 1.575 34.213 32.500 0.229 0.000 1.189 224 K HN 0.987 nan 8.250 nan 0.000 0.428 225 H N 0.421 119.623 119.070 0.220 0.000 3.167 225 H HA -0.094 4.462 4.556 -0.000 0.000 0.306 225 H C 0.868 176.231 175.328 0.059 0.000 0.965 225 H CA 2.435 58.551 56.048 0.114 0.000 1.408 225 H CB 0.303 30.100 29.762 0.058 0.000 1.406 225 H HN 0.893 nan 8.280 nan 0.000 0.576 226 G N 3.890 112.416 108.800 -0.456 0.000 2.241 226 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 226 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 226 G C 0.156 174.945 174.900 -0.184 0.000 0.998 226 G CA 0.326 45.168 45.100 -0.431 0.000 0.621 226 G HN 0.680 nan 8.290 nan 0.000 0.519 227 E N -0.074 120.076 120.200 -0.084 0.000 2.374 227 E HA 0.520 4.870 4.350 0.000 0.000 0.260 227 E C -0.185 176.357 176.600 -0.096 0.000 1.101 227 E CA -0.733 55.645 56.400 -0.037 0.000 0.907 227 E CB 1.234 30.987 29.700 0.088 0.000 1.014 227 E HN 0.126 nan 8.360 nan 0.000 0.427 228 L N 2.507 123.689 121.223 -0.068 0.000 2.326 228 L HA 0.349 4.689 4.340 0.000 0.000 0.278 228 L C -0.674 176.128 176.870 -0.113 0.000 1.092 228 L CA 0.243 55.029 54.840 -0.090 0.000 0.810 228 L CB 0.739 42.767 42.059 -0.051 0.000 1.153 228 L HN 0.400 nan 8.230 nan 0.000 0.439 229 I N 2.505 122.965 120.570 -0.183 0.000 2.509 229 I HA 0.308 4.478 4.170 0.000 0.000 0.293 229 I C -0.172 175.886 176.117 -0.097 0.000 1.020 229 I CA -0.525 60.648 61.300 -0.211 0.000 1.088 229 I CB 2.045 39.730 38.000 -0.524 0.000 1.267 229 I HN 0.446 nan 8.210 nan 0.000 0.430 230 T N 5.121 119.656 114.554 -0.032 0.000 2.780 230 T HA 0.282 4.632 4.350 0.000 0.000 0.294 230 T C -0.018 174.724 174.700 0.071 0.000 0.949 230 T CA -0.382 61.725 62.100 0.012 0.000 1.074 230 T CB 1.022 69.901 68.868 0.018 0.000 0.910 230 T HN 0.191 nan 8.240 nan 0.000 0.501 231 V N 6.259 126.219 119.914 0.077 0.000 2.405 231 V HA 0.149 4.269 4.120 0.000 0.000 0.264 231 V C 1.170 177.277 176.094 0.020 0.000 1.048 231 V CA 0.034 62.401 62.300 0.111 0.000 0.966 231 V CB 0.367 32.189 31.823 -0.001 0.000 1.015 231 V HN 0.855 nan 8.190 nan 0.000 0.477 232 L N 2.390 123.649 121.223 0.061 0.000 2.354 232 L HA 0.345 4.685 4.340 0.000 0.000 0.212 232 L C 0.485 177.339 176.870 -0.026 0.000 1.091 232 L CA 0.647 55.499 54.840 0.020 0.000 0.828 232 L CB 0.287 42.380 42.059 0.056 0.000 0.973 232 L HN 0.630 nan 8.230 nan 0.000 0.461 233 D N 0.050 120.419 120.400 -0.051 0.000 2.452 233 D HA 0.067 4.707 4.640 0.000 0.000 0.226 233 D C -1.044 175.130 176.300 -0.210 0.000 1.366 233 D CA -0.320 53.624 54.000 -0.093 0.000 0.986 233 D CB 1.109 41.900 40.800 -0.016 0.000 1.420 233 D HN 0.076 nan 8.370 nan 0.000 0.583 234 D N 1.261 121.413 120.400 -0.414 0.000 2.525 234 D HA 0.018 4.658 4.640 0.000 0.000 0.229 234 D C 1.151 177.274 176.300 -0.294 0.000 1.202 234 D CA -0.175 53.347 54.000 -0.796 0.000 0.828 234 D CB 0.036 39.970 40.800 -1.443 0.000 1.008 234 D HN 0.156 nan 8.370 nan 0.000 0.493 235 S N -1.077 114.556 115.700 -0.113 0.000 2.447 235 S HA -0.149 4.321 4.470 0.000 0.000 0.233 235 S C 0.765 175.403 174.600 0.063 0.000 1.006 235 S CA 0.222 58.409 58.200 -0.022 0.000 0.957 235 S CB -0.171 63.020 63.200 -0.014 0.000 0.773 235 S HN 0.332 nan 8.310 nan 0.000 0.507 236 D N 0.431 120.916 120.400 0.141 0.000 2.210 236 D HA 0.530 5.170 4.640 0.000 0.000 0.249 236 D C 1.009 177.502 176.300 0.321 0.000 1.078 236 D CA 0.219 54.340 54.000 0.202 0.000 0.875 236 D CB 1.830 42.752 40.800 0.204 0.000 1.175 236 D HN 0.180 nan 8.370 nan 0.000 0.440 237 A N 4.284 127.232 122.820 0.214 0.000 1.968 237 A HA -0.128 4.192 4.320 0.000 0.000 0.217 237 A C 1.634 179.205 177.584 -0.020 0.000 1.169 237 A CA 0.994 53.146 52.037 0.192 0.000 0.638 237 A CB -0.018 19.045 19.000 0.105 0.000 0.812 237 A HN 0.651 nan 8.150 nan 0.000 0.446 238 N N -2.569 116.085 118.700 -0.076 0.000 2.414 238 N HA 0.043 4.783 4.740 0.000 0.000 0.177 238 N C -0.806 174.309 175.510 -0.659 0.000 1.062 238 N CA 0.345 53.197 53.050 -0.330 0.000 0.890 238 N CB 0.298 38.696 38.487 -0.148 0.000 1.070 238 N HN 0.559 nan 8.380 nan 0.000 0.454 239 W N 0.552 121.690 121.300 -0.270 0.000 2.554 239 W HA 0.365 5.025 4.660 -0.001 0.000 0.324 239 W C -0.925 175.521 176.519 -0.122 0.000 1.018 239 W CA -0.734 56.438 57.345 -0.287 0.000 1.243 239 W CB 0.795 30.164 29.460 -0.152 0.000 1.345 239 W HN -0.134 nan 8.180 nan 0.000 0.441 240 W N 2.817 123.829 121.300 -0.481 0.000 2.627 240 W HA 0.431 5.090 4.660 -0.000 0.000 0.339 240 W C -0.025 176.260 176.519 -0.391 0.000 1.058 240 W CA -1.628 55.416 57.345 -0.502 0.000 1.223 240 W CB 1.161 30.159 29.460 -0.771 0.000 1.389 240 W HN 0.059 nan 8.180 nan 0.000 0.541 241 Q N 1.434 121.314 119.800 0.133 0.000 2.288 241 Q HA 0.520 4.860 4.340 0.000 0.000 0.258 241 Q C 0.323 176.545 176.000 0.371 0.000 0.957 241 Q CA 0.097 56.030 55.803 0.217 0.000 0.919 241 Q CB 1.699 30.520 28.738 0.139 0.000 1.185 241 Q HN 0.670 nan 8.270 nan 0.000 0.408 242 G N 1.283 110.402 108.800 0.532 0.000 3.042 242 G HA2 0.591 4.551 3.960 0.000 0.000 0.278 242 G HA3 0.591 4.551 3.960 0.000 0.000 0.278 242 G C -1.342 173.692 174.900 0.224 0.000 1.371 242 G CA -0.421 44.938 45.100 0.433 0.000 1.009 242 G HN 0.510 nan 8.290 nan 0.000 0.523 243 E N -0.614 119.659 120.200 0.121 0.000 2.308 243 E HA 0.456 4.806 4.350 0.000 0.000 0.275 243 E C -0.917 175.707 176.600 0.039 0.000 0.890 243 E CA -0.766 55.681 56.400 0.079 0.000 0.754 243 E CB 1.763 31.503 29.700 0.067 0.000 1.207 243 E HN 0.641 nan 8.360 nan 0.000 0.426 244 N N 1.014 119.736 118.700 0.037 0.000 3.550 244 N HA 0.130 4.870 4.740 0.000 0.000 0.345 244 N C 0.765 176.308 175.510 0.057 0.000 1.647 244 N CA -0.314 52.767 53.050 0.053 0.000 0.737 244 N CB -0.240 38.271 38.487 0.040 0.000 2.178 244 N HN 0.598 nan 8.380 nan 0.000 0.638 245 H N -0.797 118.293 119.070 0.034 0.000 2.491 245 H HA 0.195 4.751 4.556 -0.000 0.000 0.290 245 H C 0.705 176.059 175.328 0.043 0.000 1.050 245 H CA 0.940 57.008 56.048 0.033 0.000 1.309 245 H CB 0.016 29.794 29.762 0.026 0.000 1.392 245 H HN 0.456 nan 8.280 nan 0.000 0.554 246 R N 0.628 120.930 120.500 -0.331 0.000 2.246 246 R HA 0.243 4.583 4.340 0.000 0.000 0.199 246 R C 0.736 177.004 176.300 -0.054 0.000 0.984 246 R CA 0.542 56.526 56.100 -0.194 0.000 1.015 246 R CB 0.650 30.817 30.300 -0.222 0.000 0.930 246 R HN 0.528 nan 8.270 nan 0.000 0.475 247 G N 0.080 108.868 108.800 -0.020 0.000 2.247 247 G HA2 -0.144 3.816 3.960 0.000 0.000 0.229 247 G HA3 -0.144 3.816 3.960 0.000 0.000 0.229 247 G C -0.915 174.018 174.900 0.054 0.000 1.345 247 G CA -0.387 44.727 45.100 0.024 0.000 1.100 247 G HN 0.149 nan 8.290 nan 0.000 0.473 248 T N -2.375 112.225 114.554 0.077 0.000 2.906 248 T HA 1.011 5.361 4.350 0.000 0.000 0.295 248 T C 0.251 175.040 174.700 0.150 0.000 1.075 248 T CA 0.393 62.562 62.100 0.115 0.000 1.005 248 T CB 1.894 70.819 68.868 0.096 0.000 1.136 248 T HN 2.681 nan 8.240 nan 0.000 0.498 249 G N 0.355 109.283 108.800 0.214 0.000 2.320 249 G HA2 0.430 4.390 3.960 0.000 0.000 0.297 249 G HA3 0.430 4.390 3.960 0.000 0.000 0.297 249 G C -1.895 173.215 174.900 0.350 0.000 1.344 249 G CA -1.148 44.095 45.100 0.238 0.000 0.851 249 G HN 0.893 nan 8.290 nan 0.000 0.567 250 L N 0.338 121.759 121.223 0.329 0.000 2.375 250 L HA 0.788 5.128 4.340 0.000 0.000 0.271 250 L C 0.021 177.228 176.870 0.561 0.000 1.107 250 L CA -0.576 54.485 54.840 0.369 0.000 0.806 250 L CB 0.973 43.196 42.059 0.272 0.000 1.146 250 L HN 0.679 nan 8.230 nan 0.000 0.447 251 F N 1.173 121.316 119.950 0.322 0.000 2.645 251 F HA 0.656 5.183 4.527 -0.000 0.000 0.310 251 F C -2.953 172.490 175.800 -0.595 0.000 1.102 251 F CA -3.088 54.832 58.000 -0.132 0.000 0.952 251 F CB 0.751 39.813 39.000 0.104 0.000 1.326 251 F HN 0.118 nan 8.300 nan 0.000 0.456 252 P HA 0.151 nan 4.420 nan 0.000 0.276 252 P C 0.645 177.493 177.300 -0.753 0.000 1.253 252 P CA 0.061 62.340 63.100 -1.368 0.000 0.766 252 P CB 1.405 32.293 31.700 -1.354 0.000 0.845 253 S N 3.154 118.205 115.700 -1.081 0.000 2.402 253 S HA -0.236 4.235 4.470 0.000 0.000 0.233 253 S C 1.353 175.600 174.600 -0.587 0.000 1.030 253 S CA 1.551 58.960 58.200 -1.318 0.000 1.003 253 S CB -1.122 60.829 63.200 -2.082 0.000 0.813 253 S HN 0.525 nan 8.310 nan 0.000 0.477 254 N N 0.623 119.132 118.700 -0.318 0.000 2.449 254 N HA 0.066 4.806 4.740 0.000 0.000 0.191 254 N C 0.655 176.282 175.510 0.195 0.000 1.161 254 N CA 0.143 53.159 53.050 -0.056 0.000 0.863 254 N CB -1.108 37.345 38.487 -0.057 0.000 0.980 254 N HN 0.600 nan 8.380 nan 0.000 0.458 255 F N 0.371 120.320 119.950 -0.002 0.000 2.765 255 F HA 0.177 4.704 4.527 -0.000 0.000 0.302 255 F C 0.822 176.715 175.800 0.155 0.000 1.111 255 F CA -0.665 57.480 58.000 0.243 0.000 1.359 255 F CB 0.661 39.872 39.000 0.351 0.000 1.097 255 F HN -0.060 nan 8.300 nan 0.000 0.577 256 V N -3.392 116.635 119.914 0.189 0.000 3.141 256 V HA 0.770 4.891 4.120 0.000 0.000 0.312 256 V C -0.549 175.577 176.094 0.053 0.000 1.157 256 V CA -0.585 61.748 62.300 0.056 0.000 1.041 256 V CB 1.674 33.517 31.823 0.034 0.000 1.071 256 V HN -0.168 nan 8.190 nan 0.000 0.441 257 T N -0.221 114.347 114.554 0.022 0.000 2.903 257 T HA 0.498 4.848 4.350 0.000 0.000 0.299 257 T C 0.824 175.547 174.700 0.039 0.000 1.093 257 T CA 0.362 62.482 62.100 0.035 0.000 1.002 257 T CB 1.768 70.633 68.868 -0.004 0.000 1.127 257 T HN 1.352 nan 8.240 nan 0.000 0.488 258 T N 0.111 114.698 114.554 0.055 0.000 3.118 258 T HA 0.111 4.462 4.350 0.000 0.000 0.260 258 T C 0.185 174.892 174.700 0.012 0.000 1.139 258 T CA 0.131 62.256 62.100 0.042 0.000 1.085 258 T CB -0.247 68.652 68.868 0.051 0.000 0.934 258 T HN 0.603 nan 8.240 nan 0.000 0.518 259 D N 2.453 122.854 120.400 0.002 0.000 2.338 259 D HA 0.320 4.960 4.640 0.000 0.000 0.255 259 D C 0.396 176.681 176.300 -0.025 0.000 1.237 259 D CA -0.063 53.930 54.000 -0.011 0.000 0.883 259 D CB 1.155 41.948 40.800 -0.012 0.000 1.087 259 D HN 0.365 nan 8.370 nan 0.000 0.485 260 L N 0.000 121.207 121.223 -0.026 0.000 2.949 260 L HA 0.000 4.340 4.340 0.000 0.000 0.249 260 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 260 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502