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 1nwq_1_A DATA FIRST_RESID 281 DATA SEQUENCE NSNEYRVRRE RNNIAVRKSR DKAKQRNVET QQKVLELTSD NDRLRKRVEQ DATA SEQUENCE LSRELDTLRG 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 281 N HA 0.000 nan 4.740 nan 0.000 0.220 281 N C 0.000 175.534 175.510 0.040 0.000 1.280 281 N CA 0.000 53.065 53.050 0.025 0.000 0.885 281 N CB 0.000 38.501 38.487 0.023 0.000 1.341 282 S N 0.952 116.668 115.700 0.027 0.000 2.515 282 S HA -0.003 4.467 4.470 0.000 0.000 0.231 282 S C 1.306 175.953 174.600 0.078 0.000 0.987 282 S CA 0.934 59.151 58.200 0.029 0.000 0.936 282 S CB -0.275 62.911 63.200 -0.023 0.000 0.766 282 S HN 0.462 nan 8.310 nan 0.000 0.528 283 N N 0.564 119.299 118.700 0.058 0.000 2.550 283 N HA -0.022 4.718 4.740 0.000 0.000 0.186 283 N C 1.081 176.630 175.510 0.066 0.000 1.110 283 N CA 0.382 53.466 53.050 0.057 0.000 0.912 283 N CB -0.077 38.430 38.487 0.034 0.000 0.968 283 N HN 0.430 nan 8.380 nan 0.000 0.448 284 E N 0.503 120.753 120.200 0.084 0.000 2.244 284 E HA 0.001 4.351 4.350 0.000 0.000 0.196 284 E C 1.318 177.983 176.600 0.109 0.000 0.939 284 E CA -0.264 56.180 56.400 0.073 0.000 0.884 284 E CB -0.403 29.331 29.700 0.058 0.000 0.850 284 E HN 0.351 nan 8.360 nan 0.000 0.481 285 Y N 2.517 122.817 120.300 -0.000 0.000 1.811 285 Y HA -0.473 4.077 4.550 -0.000 0.000 0.212 285 Y C 2.708 178.608 175.900 -0.000 0.000 1.097 285 Y CA 3.183 61.283 58.100 -0.000 0.000 0.992 285 Y CB -0.261 38.199 38.460 -0.000 0.000 0.836 285 Y HN -0.008 nan 8.280 nan 0.000 0.539 286 R N 0.152 120.577 120.500 -0.124 0.000 2.179 286 R HA -0.250 4.090 4.340 0.000 0.000 0.238 286 R C 2.103 178.291 176.300 -0.187 0.000 1.119 286 R CA 2.737 58.686 56.100 -0.252 0.000 0.915 286 R CB -1.327 28.958 30.300 -0.025 0.000 0.870 286 R HN 0.453 nan 8.270 nan 0.000 0.432 287 V N 0.799 120.667 119.914 -0.077 0.000 2.363 287 V HA -0.355 3.765 4.120 0.000 0.000 0.254 287 V C 2.493 178.543 176.094 -0.074 0.000 1.074 287 V CA 2.533 64.800 62.300 -0.055 0.000 1.069 287 V CB -0.537 31.275 31.823 -0.019 0.000 0.659 287 V HN 0.412 nan 8.190 nan 0.000 0.455 288 R N -1.087 119.358 120.500 -0.091 0.000 2.075 288 R HA -0.032 4.308 4.340 0.000 0.000 0.226 288 R C 2.568 178.787 176.300 -0.135 0.000 1.114 288 R CA 0.728 56.777 56.100 -0.085 0.000 0.972 288 R CB -0.323 29.946 30.300 -0.051 0.000 0.869 288 R HN 0.372 nan 8.270 nan 0.000 0.437 289 R N 1.204 121.551 120.500 -0.254 0.000 2.094 289 R HA -0.143 4.197 4.340 0.000 0.000 0.239 289 R C 1.992 178.202 176.300 -0.149 0.000 1.137 289 R CA 1.440 57.385 56.100 -0.259 0.000 0.943 289 R CB -0.541 29.512 30.300 -0.411 0.000 0.850 289 R HN 0.319 nan 8.270 nan 0.000 0.433 290 E N 0.359 120.480 120.200 -0.133 0.000 2.085 290 E HA -0.185 4.166 4.350 0.000 0.000 0.194 290 E C 2.083 178.645 176.600 -0.063 0.000 0.994 290 E CA 0.856 57.206 56.400 -0.083 0.000 0.801 290 E CB -0.303 29.353 29.700 -0.072 0.000 0.743 290 E HN 0.121 nan 8.360 nan 0.000 0.453 291 R N 1.117 121.579 120.500 -0.063 0.000 2.159 291 R HA -0.076 4.265 4.340 0.000 0.000 0.237 291 R C 2.036 178.310 176.300 -0.042 0.000 1.131 291 R CA 1.318 57.391 56.100 -0.044 0.000 0.982 291 R CB -0.243 30.033 30.300 -0.039 0.000 0.868 291 R HN 0.256 nan 8.270 nan 0.000 0.453 292 N N -0.260 118.407 118.700 -0.056 0.000 2.197 292 N HA -0.096 4.644 4.740 0.000 0.000 0.184 292 N C 0.670 176.156 175.510 -0.039 0.000 1.030 292 N CA 0.762 53.784 53.050 -0.045 0.000 0.851 292 N CB -0.014 38.441 38.487 -0.053 0.000 1.003 292 N HN 0.155 nan 8.380 nan 0.000 0.430 293 N N 1.181 119.852 118.700 -0.048 0.000 2.586 293 N HA -0.107 4.633 4.740 0.000 0.000 0.191 293 N C 1.391 176.884 175.510 -0.028 0.000 1.085 293 N CA 0.608 53.636 53.050 -0.037 0.000 0.921 293 N CB 0.007 38.469 38.487 -0.042 0.000 0.954 293 N HN 0.530 nan 8.380 nan 0.000 0.448 294 I N -0.559 119.994 120.570 -0.028 0.000 3.339 294 I HA 0.068 4.238 4.170 0.000 0.000 0.285 294 I C 1.988 178.095 176.117 -0.018 0.000 1.201 294 I CA 0.159 61.446 61.300 -0.022 0.000 1.434 294 I CB -0.035 37.952 38.000 -0.022 0.000 1.152 294 I HN -0.031 nan 8.210 nan 0.000 0.443 295 A N 0.774 123.582 122.820 -0.019 0.000 1.968 295 A HA -0.062 4.258 4.320 0.000 0.000 0.217 295 A C 2.348 179.925 177.584 -0.013 0.000 1.169 295 A CA 1.088 53.116 52.037 -0.015 0.000 0.638 295 A CB -0.569 18.422 19.000 -0.016 0.000 0.812 295 A HN 0.179 nan 8.150 nan 0.000 0.446 296 V N 0.034 119.939 119.914 -0.015 0.000 2.221 296 V HA -0.252 3.868 4.120 0.000 0.000 0.242 296 V C 2.560 178.647 176.094 -0.010 0.000 1.041 296 V CA 2.168 64.461 62.300 -0.012 0.000 0.995 296 V CB -0.790 31.024 31.823 -0.014 0.000 0.635 296 V HN 0.697 nan 8.190 nan 0.000 0.448 297 R N 0.661 121.154 120.500 -0.012 0.000 2.159 297 R HA -0.346 3.995 4.340 0.000 0.000 0.249 297 R C 2.395 178.690 176.300 -0.008 0.000 1.136 297 R CA 2.882 58.976 56.100 -0.010 0.000 0.951 297 R CB -0.518 29.775 30.300 -0.011 0.000 0.876 297 R HN 0.680 nan 8.270 nan 0.000 0.440 298 K N -0.155 120.239 120.400 -0.009 0.000 1.987 298 K HA -0.187 4.133 4.320 0.000 0.000 0.216 298 K C 2.148 178.744 176.600 -0.006 0.000 1.051 298 K CA 2.219 58.501 56.287 -0.007 0.000 0.942 298 K CB -0.692 31.804 32.500 -0.008 0.000 0.722 298 K HN 0.162 nan 8.250 nan 0.000 0.444 299 S N 0.445 116.141 115.700 -0.006 0.000 2.380 299 S HA -0.241 4.230 4.470 0.000 0.000 0.229 299 S C 2.108 176.705 174.600 -0.004 0.000 1.050 299 S CA 1.800 59.997 58.200 -0.005 0.000 1.100 299 S CB -0.364 62.833 63.200 -0.005 0.000 0.984 299 S HN 0.472 nan 8.310 nan 0.000 0.434 300 R N 0.702 121.200 120.500 -0.005 0.000 2.132 300 R HA -0.133 4.207 4.340 0.000 0.000 0.233 300 R C 2.082 178.379 176.300 -0.004 0.000 1.125 300 R CA 1.917 58.015 56.100 -0.004 0.000 0.914 300 R CB -1.057 29.240 30.300 -0.004 0.000 0.845 300 R HN 0.465 nan 8.270 nan 0.000 0.431 301 D N 0.483 120.880 120.400 -0.004 0.000 2.200 301 D HA -0.216 4.424 4.640 0.000 0.000 0.192 301 D C 1.778 178.076 176.300 -0.003 0.000 1.008 301 D CA 1.447 55.445 54.000 -0.004 0.000 0.872 301 D CB -0.198 40.599 40.800 -0.004 0.000 0.923 301 D HN 0.255 nan 8.370 nan 0.000 0.447 302 K N 0.284 120.682 120.400 -0.003 0.000 1.978 302 K HA -0.139 4.181 4.320 0.000 0.000 0.214 302 K C 2.180 178.779 176.600 -0.003 0.000 1.049 302 K CA 1.218 57.504 56.287 -0.003 0.000 0.939 302 K CB -0.321 32.178 32.500 -0.003 0.000 0.721 302 K HN 0.088 nan 8.250 nan 0.000 0.441 303 A N 2.405 125.224 122.820 -0.002 0.000 1.873 303 A HA -0.352 3.968 4.320 0.000 0.000 0.219 303 A C 2.079 179.662 177.584 -0.002 0.000 1.269 303 A CA 2.738 54.774 52.037 -0.002 0.000 0.671 303 A CB -0.997 18.002 19.000 -0.002 0.000 0.842 303 A HN 0.486 nan 8.150 nan 0.000 0.460 304 K N -1.132 119.267 120.400 -0.002 0.000 2.071 304 K HA -0.379 3.941 4.320 0.000 0.000 0.217 304 K C 2.168 178.767 176.600 -0.002 0.000 1.054 304 K CA 2.446 58.732 56.287 -0.002 0.000 0.937 304 K CB -0.344 32.155 32.500 -0.002 0.000 0.719 304 K HN 0.426 nan 8.250 nan 0.000 0.454 305 Q N 0.713 120.512 119.800 -0.002 0.000 2.124 305 Q HA -0.095 4.246 4.340 0.000 0.000 0.202 305 Q C 1.973 177.972 176.000 -0.002 0.000 0.977 305 Q CA 1.763 57.565 55.803 -0.002 0.000 0.850 305 Q CB -0.021 28.716 28.738 -0.002 0.000 0.901 305 Q HN 0.403 nan 8.270 nan 0.000 0.429 306 R N -0.276 120.223 120.500 -0.002 0.000 2.193 306 R HA -0.056 4.284 4.340 0.000 0.000 0.229 306 R C 1.724 178.023 176.300 -0.001 0.000 1.110 306 R CA 1.045 57.145 56.100 -0.001 0.000 0.988 306 R CB -0.211 30.088 30.300 -0.001 0.000 0.871 306 R HN 0.342 nan 8.270 nan 0.000 0.458 307 N N 0.411 119.110 118.700 -0.001 0.000 2.092 307 N HA -0.105 4.635 4.740 0.000 0.000 0.189 307 N C 2.018 177.527 175.510 -0.001 0.000 1.040 307 N CA 1.218 54.268 53.050 -0.001 0.000 0.845 307 N CB -0.491 37.995 38.487 -0.001 0.000 1.017 307 N HN -0.052 nan 8.380 nan 0.000 0.426 308 V N 1.871 121.785 119.914 -0.001 0.000 2.236 308 V HA -0.307 3.813 4.120 0.000 0.000 0.255 308 V C 2.202 178.295 176.094 -0.001 0.000 1.068 308 V CA 2.004 64.304 62.300 -0.001 0.000 1.044 308 V CB -0.842 30.980 31.823 -0.001 0.000 0.653 308 V HN 0.315 nan 8.190 nan 0.000 0.448 309 E N -0.391 119.809 120.200 -0.001 0.000 2.038 309 E HA -0.225 4.125 4.350 0.000 0.000 0.195 309 E C 2.393 178.993 176.600 -0.001 0.000 1.000 309 E CA 2.027 58.426 56.400 -0.001 0.000 0.803 309 E CB -0.457 29.242 29.700 -0.001 0.000 0.750 309 E HN 0.584 nan 8.360 nan 0.000 0.448 310 T N 0.113 114.667 114.554 -0.001 0.000 2.635 310 T HA -0.269 4.082 4.350 0.000 0.000 0.267 310 T C 1.787 176.487 174.700 -0.001 0.000 1.040 310 T CA 1.793 63.893 62.100 -0.001 0.000 1.156 310 T CB -0.299 68.569 68.868 -0.001 0.000 0.863 310 T HN 0.099 nan 8.240 nan 0.000 0.430 311 Q N 1.121 120.920 119.800 -0.001 0.000 2.082 311 Q HA -0.210 4.130 4.340 0.000 0.000 0.211 311 Q C 2.223 178.223 176.000 -0.001 0.000 1.002 311 Q CA 2.469 58.271 55.803 -0.001 0.000 0.868 311 Q CB -0.949 27.789 28.738 -0.001 0.000 0.931 311 Q HN 0.477 nan 8.270 nan 0.000 0.414 312 Q N 0.617 120.417 119.800 -0.001 0.000 2.014 312 Q HA -0.209 4.131 4.340 0.000 0.000 0.207 312 Q C 2.019 178.018 176.000 -0.001 0.000 0.993 312 Q CA 2.700 58.502 55.803 -0.001 0.000 0.850 312 Q CB -0.583 28.155 28.738 -0.001 0.000 0.916 312 Q HN 0.507 nan 8.270 nan 0.000 0.417 313 K N -0.867 119.533 120.400 -0.001 0.000 2.127 313 K HA -0.160 4.161 4.320 0.000 0.000 0.208 313 K C 1.973 178.572 176.600 -0.000 0.000 1.047 313 K CA 1.477 57.764 56.287 -0.001 0.000 0.927 313 K CB -0.317 32.183 32.500 -0.001 0.000 0.716 313 K HN 0.169 nan 8.250 nan 0.000 0.450 314 V N 1.343 121.257 119.914 -0.000 0.000 2.282 314 V HA -0.301 3.819 4.120 0.000 0.000 0.249 314 V C 2.218 178.312 176.094 -0.000 0.000 1.057 314 V CA 1.681 63.981 62.300 -0.000 0.000 1.032 314 V CB -0.353 31.470 31.823 -0.000 0.000 0.645 314 V HN 0.344 nan 8.190 nan 0.000 0.447 315 L N -0.415 120.808 121.223 -0.000 0.000 2.046 315 L HA -0.170 4.170 4.340 0.000 0.000 0.208 315 L C 2.419 179.289 176.870 -0.000 0.000 1.077 315 L CA 1.902 56.742 54.840 -0.000 0.000 0.747 315 L CB -1.823 40.236 42.059 -0.000 0.000 0.896 315 L HN 0.478 nan 8.230 nan 0.000 0.432 316 E N -0.141 120.059 120.200 -0.000 0.000 2.110 316 E HA -0.185 4.165 4.350 0.000 0.000 0.193 316 E C 2.407 179.007 176.600 -0.000 0.000 0.988 316 E CA 0.755 57.154 56.400 -0.000 0.000 0.804 316 E CB -0.061 29.639 29.700 -0.000 0.000 0.745 316 E HN 0.429 nan 8.360 nan 0.000 0.458 317 L N 0.429 121.652 121.223 -0.000 0.000 2.131 317 L HA -0.084 4.256 4.340 0.000 0.000 0.206 317 L C 2.285 179.155 176.870 -0.000 0.000 1.087 317 L CA 1.085 55.925 54.840 -0.000 0.000 0.767 317 L CB -0.475 41.584 42.059 -0.000 0.000 0.917 317 L HN 0.166 nan 8.230 nan 0.000 0.441 318 T N -1.274 113.280 114.554 -0.000 0.000 3.007 318 T HA -0.138 4.213 4.350 0.000 0.000 0.270 318 T C 2.057 176.757 174.700 -0.000 0.000 1.107 318 T CA 1.299 63.399 62.100 -0.000 0.000 1.118 318 T CB 0.057 68.925 68.868 -0.000 0.000 0.889 318 T HN 0.265 nan 8.240 nan 0.000 0.506 319 S N 1.370 117.070 115.700 -0.000 0.000 2.317 319 S HA -0.127 4.344 4.470 0.000 0.000 0.212 319 S C 1.721 176.321 174.600 -0.000 0.000 1.030 319 S CA 1.187 59.387 58.200 -0.000 0.000 0.970 319 S CB -0.560 62.640 63.200 -0.000 0.000 0.928 319 S HN 0.330 nan 8.310 nan 0.000 0.451 320 D N 1.791 122.191 120.400 -0.000 0.000 2.154 320 D HA -0.174 4.466 4.640 0.000 0.000 0.190 320 D C 1.924 178.223 176.300 -0.000 0.000 1.003 320 D CA 1.212 55.212 54.000 -0.000 0.000 0.849 320 D CB -0.896 39.904 40.800 -0.000 0.000 0.942 320 D HN 0.468 nan 8.370 nan 0.000 0.446 321 N N 0.525 119.225 118.700 -0.000 0.000 2.005 321 N HA -0.183 4.557 4.740 0.000 0.000 0.199 321 N C 1.140 176.650 175.510 -0.000 0.000 1.054 321 N CA 1.834 54.884 53.050 -0.000 0.000 0.864 321 N CB -0.085 38.402 38.487 -0.000 0.000 1.063 321 N HN 0.076 nan 8.380 nan 0.000 0.428 322 D N 0.672 121.072 120.400 -0.000 0.000 2.133 322 D HA -0.216 4.424 4.640 0.000 0.000 0.195 322 D C 1.981 178.281 176.300 -0.000 0.000 0.997 322 D CA 0.725 54.725 54.000 -0.000 0.000 0.840 322 D CB -0.564 40.236 40.800 -0.000 0.000 0.947 322 D HN 0.418 nan 8.370 nan 0.000 0.452 323 R N 0.768 121.268 120.500 -0.000 0.000 2.143 323 R HA -0.203 4.138 4.340 0.000 0.000 0.239 323 R C 2.456 178.756 176.300 -0.000 0.000 1.126 323 R CA 1.575 57.675 56.100 -0.000 0.000 0.927 323 R CB -0.538 29.762 30.300 -0.000 0.000 0.860 323 R HN 0.201 nan 8.270 nan 0.000 0.433 324 L N 0.102 121.325 121.223 -0.000 0.000 1.989 324 L HA -0.213 4.128 4.340 0.000 0.000 0.211 324 L C 2.845 179.715 176.870 -0.000 0.000 1.071 324 L CA 1.814 56.654 54.840 -0.000 0.000 0.749 324 L CB -0.848 41.211 42.059 -0.000 0.000 0.890 324 L HN 0.342 nan 8.230 nan 0.000 0.431 325 R N 0.717 121.217 120.500 -0.000 0.000 2.115 325 R HA -0.226 4.114 4.340 0.000 0.000 0.239 325 R C 2.369 178.669 176.300 -0.000 0.000 1.133 325 R CA 1.864 57.964 56.100 -0.000 0.000 0.935 325 R CB -0.471 29.829 30.300 -0.000 0.000 0.853 325 R HN 0.420 nan 8.270 nan 0.000 0.433 326 K N 0.141 120.541 120.400 -0.000 0.000 2.032 326 K HA -0.227 4.094 4.320 0.000 0.000 0.209 326 K C 2.214 178.814 176.600 -0.000 0.000 1.048 326 K CA 1.693 57.980 56.287 -0.000 0.000 0.927 326 K CB -0.259 32.240 32.500 -0.000 0.000 0.712 326 K HN 0.020 nan 8.250 nan 0.000 0.441 327 R N 1.461 121.961 120.500 -0.000 0.000 2.094 327 R HA -0.164 4.176 4.340 0.000 0.000 0.239 327 R C 2.027 178.327 176.300 -0.000 0.000 1.137 327 R CA 1.689 57.789 56.100 -0.000 0.000 0.943 327 R CB -0.828 29.472 30.300 -0.000 0.000 0.850 327 R HN -0.000 nan 8.270 nan 0.000 0.433 328 V N 1.275 121.189 119.914 -0.000 0.000 2.295 328 V HA -0.223 3.897 4.120 0.000 0.000 0.246 328 V C 2.395 178.489 176.094 -0.000 0.000 1.049 328 V CA 2.165 64.465 62.300 -0.000 0.000 1.024 328 V CB -0.582 31.241 31.823 -0.000 0.000 0.648 328 V HN 0.440 nan 8.190 nan 0.000 0.447 329 E N -0.276 119.924 120.200 -0.000 0.000 2.065 329 E HA -0.338 4.012 4.350 0.000 0.000 0.201 329 E C 2.233 178.833 176.600 -0.000 0.000 1.016 329 E CA 2.152 58.552 56.400 -0.000 0.000 0.818 329 E CB -0.149 29.550 29.700 -0.000 0.000 0.749 329 E HN 0.591 nan 8.360 nan 0.000 0.453 330 Q N 0.969 120.769 119.800 -0.000 0.000 1.956 330 Q HA -0.168 4.172 4.340 0.000 0.000 0.208 330 Q C 2.343 178.342 176.000 -0.000 0.000 0.998 330 Q CA 1.622 57.425 55.803 -0.000 0.000 0.855 330 Q CB -0.763 27.975 28.738 -0.000 0.000 0.928 330 Q HN 0.280 nan 8.270 nan 0.000 0.418 331 L N 0.094 121.317 121.223 -0.000 0.000 2.034 331 L HA -0.321 4.019 4.340 0.000 0.000 0.217 331 L C 2.443 179.313 176.870 -0.000 0.000 1.077 331 L CA 1.901 56.741 54.840 -0.000 0.000 0.769 331 L CB -1.083 40.976 42.059 -0.000 0.000 0.890 331 L HN 0.272 nan 8.230 nan 0.000 0.435 332 S N -0.652 115.048 115.700 -0.000 0.000 2.359 332 S HA -0.261 4.210 4.470 0.000 0.000 0.222 332 S C 2.019 176.619 174.600 -0.000 0.000 1.038 332 S CA 1.545 59.745 58.200 -0.000 0.000 1.051 332 S CB -0.358 62.842 63.200 -0.000 0.000 0.944 332 S HN 0.322 nan 8.310 nan 0.000 0.433 333 R N 0.869 121.369 120.500 -0.000 0.000 2.119 333 R HA -0.182 4.158 4.340 0.000 0.000 0.246 333 R C 2.348 178.647 176.300 -0.000 0.000 1.146 333 R CA 1.757 57.857 56.100 -0.000 0.000 0.962 333 R CB -0.221 30.078 30.300 -0.000 0.000 0.863 333 R HN 0.524 nan 8.270 nan 0.000 0.442 334 E N -0.170 120.030 120.200 -0.000 0.000 2.012 334 E HA -0.225 4.125 4.350 0.000 0.000 0.197 334 E C 1.959 178.559 176.600 -0.000 0.000 1.007 334 E CA 1.693 58.093 56.400 -0.000 0.000 0.816 334 E CB -0.124 29.576 29.700 -0.000 0.000 0.762 334 E HN 0.215 nan 8.360 nan 0.000 0.451 335 L N 1.103 122.326 121.223 -0.000 0.000 2.131 335 L HA -0.184 4.156 4.340 0.000 0.000 0.210 335 L C 2.024 178.894 176.870 -0.000 0.000 1.092 335 L CA 1.162 56.002 54.840 -0.000 0.000 0.759 335 L CB -0.366 41.693 42.059 -0.000 0.000 0.903 335 L HN 0.017 nan 8.230 nan 0.000 0.435 336 D N -0.826 119.574 120.400 -0.000 0.000 2.182 336 D HA -0.149 4.491 4.640 0.000 0.000 0.201 336 D C 2.174 178.474 176.300 -0.000 0.000 0.986 336 D CA 1.350 55.349 54.000 -0.000 0.000 0.847 336 D CB 0.008 40.808 40.800 -0.000 0.000 0.942 336 D HN 0.253 nan 8.370 nan 0.000 0.467 337 T N 0.638 115.192 114.554 -0.000 0.000 2.623 337 T HA -0.084 4.267 4.350 0.000 0.000 0.254 337 T C 1.696 176.396 174.700 -0.000 0.000 1.075 337 T CA 0.692 62.791 62.100 -0.000 0.000 1.177 337 T CB -0.446 68.422 68.868 -0.000 0.000 0.869 337 T HN 0.023 nan 8.240 nan 0.000 0.403 338 L N 1.943 123.166 121.223 -0.000 0.000 1.988 338 L HA -0.233 4.107 4.340 0.000 0.000 0.240 338 L C 2.246 179.116 176.870 -0.000 0.000 1.096 338 L CA 2.018 56.858 54.840 -0.000 0.000 0.827 338 L CB -1.251 40.808 42.059 -0.000 0.000 0.916 338 L HN 0.224 nan 8.230 nan 0.000 0.440 339 R N -0.032 120.468 120.500 -0.000 0.000 2.196 339 R HA -0.118 4.223 4.340 0.000 0.000 0.227 339 R C 1.384 177.684 176.300 -0.000 0.000 1.108 339 R CA 1.339 57.439 56.100 -0.000 0.000 0.884 339 R CB -1.524 28.776 30.300 -0.000 0.000 0.839 339 R HN 0.684 nan 8.270 nan 0.000 0.431 340 G N 0.000 108.800 108.800 -0.000 0.000 5.446 340 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 340 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 340 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 340 G HN 0.000 nan 8.290 nan 0.000 0.925