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_C 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 0.000 175.543 175.510 0.054 0.000 1.280 281 N CA 0.000 53.070 53.050 0.034 0.000 0.885 281 N CB 0.000 38.507 38.487 0.034 0.000 1.341 282 S N 0.561 116.296 115.700 0.058 0.000 2.432 282 S HA -0.032 4.440 4.470 0.003 0.000 0.203 282 S C 1.436 176.116 174.600 0.134 0.000 0.987 282 S CA 1.511 59.766 58.200 0.091 0.000 0.908 282 S CB -0.586 62.650 63.200 0.059 0.000 0.883 282 S HN 0.713 nan 8.310 nan 0.000 0.577 283 N N 1.680 120.431 118.700 0.084 0.000 2.242 283 N HA -0.197 4.545 4.740 0.003 0.000 0.191 283 N C 1.480 177.023 175.510 0.056 0.000 1.005 283 N CA 1.564 54.651 53.050 0.063 0.000 0.877 283 N CB -0.542 37.966 38.487 0.035 0.000 0.983 283 N HN 0.319 nan 8.380 nan 0.000 0.439 284 E N 0.475 120.716 120.200 0.069 0.000 2.035 284 E HA -0.274 4.078 4.350 0.003 0.000 0.204 284 E C 1.632 178.272 176.600 0.066 0.000 1.025 284 E CA 1.437 57.873 56.400 0.059 0.000 0.835 284 E CB -0.761 28.981 29.700 0.070 0.000 0.764 284 E HN 0.658 nan 8.360 nan 0.000 0.457 285 Y N 1.490 121.790 120.300 -0.000 0.000 2.049 285 Y HA -0.193 4.357 4.550 -0.000 0.000 0.277 285 Y C 2.358 178.258 175.900 -0.000 0.000 1.143 285 Y CA 2.249 60.349 58.100 -0.000 0.000 1.115 285 Y CB -0.422 38.038 38.460 -0.000 0.000 0.975 285 Y HN -0.044 nan 8.280 nan 0.000 0.487 286 R N -0.212 120.221 120.500 -0.111 0.000 2.211 286 R HA -0.155 4.187 4.340 0.003 0.000 0.240 286 R C 2.167 178.362 176.300 -0.176 0.000 1.144 286 R CA 1.321 57.300 56.100 -0.201 0.000 0.992 286 R CB -0.768 29.541 30.300 0.015 0.000 0.869 286 R HN 0.390 nan 8.270 nan 0.000 0.462 287 V N 0.233 120.077 119.914 -0.117 0.000 2.725 287 V HA -0.095 4.027 4.120 0.003 0.000 0.247 287 V C 2.142 178.169 176.094 -0.112 0.000 1.058 287 V CA 1.062 63.309 62.300 -0.088 0.000 1.080 287 V CB -0.159 31.639 31.823 -0.042 0.000 0.713 287 V HN 0.250 nan 8.190 nan 0.000 0.465 288 R N -0.634 119.783 120.500 -0.137 0.000 2.148 288 R HA -0.078 4.264 4.340 0.003 0.000 0.227 288 R C 2.443 178.637 176.300 -0.177 0.000 1.103 288 R CA 0.807 56.832 56.100 -0.124 0.000 0.983 288 R CB -0.223 30.020 30.300 -0.094 0.000 0.874 288 R HN 0.300 nan 8.270 nan 0.000 0.451 289 R N 1.058 121.379 120.500 -0.300 0.000 2.064 289 R HA -0.129 4.213 4.340 0.003 0.000 0.228 289 R C 2.094 178.302 176.300 -0.154 0.000 1.144 289 R CA 1.474 57.404 56.100 -0.283 0.000 0.932 289 R CB -0.800 29.264 30.300 -0.393 0.000 0.833 289 R HN 0.140 nan 8.270 nan 0.000 0.429 290 E N 1.132 121.251 120.200 -0.135 0.000 2.113 290 E HA -0.255 4.097 4.350 0.003 0.000 0.210 290 E C 1.987 178.548 176.600 -0.065 0.000 1.040 290 E CA 2.030 58.382 56.400 -0.081 0.000 0.847 290 E CB -0.232 29.428 29.700 -0.066 0.000 0.755 290 E HN 0.226 nan 8.360 nan 0.000 0.459 291 R N -0.107 120.353 120.500 -0.067 0.000 2.097 291 R HA -0.178 4.164 4.340 0.003 0.000 0.236 291 R C 2.591 178.864 176.300 -0.045 0.000 1.135 291 R CA 1.784 57.855 56.100 -0.049 0.000 0.934 291 R CB -0.670 29.602 30.300 -0.047 0.000 0.846 291 R HN 0.440 nan 8.270 nan 0.000 0.431 292 N N 0.363 119.029 118.700 -0.055 0.000 2.166 292 N HA -0.148 4.594 4.740 0.003 0.000 0.186 292 N C 1.143 176.631 175.510 -0.036 0.000 1.019 292 N CA 0.954 53.978 53.050 -0.043 0.000 0.856 292 N CB -0.030 38.428 38.487 -0.048 0.000 0.993 292 N HN 0.255 nan 8.380 nan 0.000 0.426 293 N N 1.237 119.910 118.700 -0.043 0.000 2.205 293 N HA -0.123 4.619 4.740 0.003 0.000 0.186 293 N C 1.854 177.349 175.510 -0.024 0.000 1.015 293 N CA 0.881 53.911 53.050 -0.032 0.000 0.862 293 N CB -0.168 38.298 38.487 -0.034 0.000 0.986 293 N HN 0.475 nan 8.380 nan 0.000 0.429 294 I N 0.821 121.375 120.570 -0.026 0.000 2.333 294 I HA -0.093 4.079 4.170 0.003 0.000 0.246 294 I C 2.424 178.532 176.117 -0.016 0.000 1.106 294 I CA 0.570 61.858 61.300 -0.020 0.000 1.411 294 I CB -0.474 37.514 38.000 -0.020 0.000 1.082 294 I HN -0.006 nan 8.210 nan 0.000 0.420 295 A N 0.917 123.727 122.820 -0.018 0.000 1.917 295 A HA -0.175 4.147 4.320 0.003 0.000 0.219 295 A C 2.514 180.091 177.584 -0.012 0.000 1.182 295 A CA 1.842 53.870 52.037 -0.014 0.000 0.633 295 A CB -1.036 17.955 19.000 -0.015 0.000 0.819 295 A HN 0.243 nan 8.150 nan 0.000 0.448 296 V N -0.212 119.694 119.914 -0.013 0.000 2.295 296 V HA -0.278 3.844 4.120 0.003 0.000 0.246 296 V C 2.698 178.787 176.094 -0.009 0.000 1.049 296 V CA 2.338 64.632 62.300 -0.010 0.000 1.024 296 V CB -0.683 31.133 31.823 -0.011 0.000 0.648 296 V HN 0.563 nan 8.190 nan 0.000 0.447 297 R N -0.095 120.399 120.500 -0.010 0.000 2.088 297 R HA -0.246 4.096 4.340 0.003 0.000 0.232 297 R C 2.385 178.681 176.300 -0.007 0.000 1.136 297 R CA 2.217 58.312 56.100 -0.008 0.000 0.926 297 R CB -0.573 29.722 30.300 -0.009 0.000 0.837 297 R HN 0.527 nan 8.270 nan 0.000 0.429 298 K N 0.574 120.970 120.400 -0.008 0.000 2.030 298 K HA -0.267 4.055 4.320 0.003 0.000 0.222 298 K C 2.178 178.775 176.600 -0.006 0.000 1.056 298 K CA 2.475 58.758 56.287 -0.007 0.000 0.957 298 K CB -0.544 31.952 32.500 -0.007 0.000 0.727 298 K HN 0.084 nan 8.250 nan 0.000 0.452 299 S N -0.250 115.446 115.700 -0.006 0.000 2.420 299 S HA -0.149 4.323 4.470 0.003 0.000 0.237 299 S C 2.005 176.602 174.600 -0.004 0.000 1.023 299 S CA 1.486 59.683 58.200 -0.005 0.000 0.991 299 S CB -0.229 62.968 63.200 -0.005 0.000 0.792 299 S HN 0.422 nan 8.310 nan 0.000 0.488 300 R N 0.296 120.794 120.500 -0.004 0.000 2.075 300 R HA 0.022 4.364 4.340 0.003 0.000 0.226 300 R C 1.980 178.279 176.300 -0.003 0.000 1.114 300 R CA 1.472 57.570 56.100 -0.003 0.000 0.972 300 R CB -0.243 30.055 30.300 -0.003 0.000 0.869 300 R HN 0.447 nan 8.270 nan 0.000 0.437 301 D N 0.811 121.209 120.400 -0.003 0.000 2.097 301 D HA -0.161 4.481 4.640 0.003 0.000 0.195 301 D C 1.572 177.870 176.300 -0.003 0.000 0.989 301 D CA 1.226 55.225 54.000 -0.003 0.000 0.827 301 D CB -0.117 40.681 40.800 -0.003 0.000 0.966 301 D HN 0.145 nan 8.370 nan 0.000 0.456 302 K N 0.561 120.960 120.400 -0.003 0.000 2.218 302 K HA -0.115 4.207 4.320 0.003 0.000 0.205 302 K C 2.003 178.602 176.600 -0.002 0.000 1.046 302 K CA 1.118 57.404 56.287 -0.003 0.000 0.933 302 K CB -0.020 32.478 32.500 -0.003 0.000 0.728 302 K HN 0.065 nan 8.250 nan 0.000 0.454 303 A N 1.346 124.164 122.820 -0.002 0.000 1.903 303 A HA -0.121 4.201 4.320 0.003 0.000 0.213 303 A C 1.997 179.580 177.584 -0.002 0.000 1.185 303 A CA 1.057 53.093 52.037 -0.002 0.000 0.628 303 A CB -0.245 18.754 19.000 -0.002 0.000 0.830 303 A HN 0.153 nan 8.150 nan 0.000 0.446 304 K N -0.755 119.644 120.400 -0.002 0.000 2.034 304 K HA -0.265 4.057 4.320 0.003 0.000 0.214 304 K C 2.301 178.900 176.600 -0.001 0.000 1.051 304 K CA 1.823 58.110 56.287 -0.001 0.000 0.931 304 K CB -0.171 32.328 32.500 -0.002 0.000 0.715 304 K HN 0.367 nan 8.250 nan 0.000 0.446 305 Q N 0.719 120.518 119.800 -0.002 0.000 1.861 305 Q HA -0.239 4.103 4.340 0.003 0.000 0.242 305 Q C 2.115 178.114 176.000 -0.001 0.000 1.025 305 Q CA 1.863 57.665 55.803 -0.002 0.000 0.886 305 Q CB -0.633 28.104 28.738 -0.002 0.000 0.969 305 Q HN 0.261 nan 8.270 nan 0.000 0.418 306 R N 0.236 120.736 120.500 -0.001 0.000 2.196 306 R HA -0.225 4.117 4.340 0.003 0.000 0.259 306 R C 2.034 178.333 176.300 -0.001 0.000 1.154 306 R CA 2.076 58.175 56.100 -0.001 0.000 0.976 306 R CB -0.461 29.838 30.300 -0.001 0.000 0.888 306 R HN 0.445 nan 8.270 nan 0.000 0.453 307 N N -1.012 117.688 118.700 -0.001 0.000 2.289 307 N HA -0.135 4.607 4.740 0.003 0.000 0.184 307 N C 1.344 176.853 175.510 -0.001 0.000 1.016 307 N CA 1.003 54.052 53.050 -0.001 0.000 0.872 307 N CB 0.178 38.664 38.487 -0.001 0.000 0.973 307 N HN 0.021 nan 8.380 nan 0.000 0.433 308 V N 1.107 121.020 119.914 -0.001 0.000 2.283 308 V HA -0.135 3.987 4.120 0.003 0.000 0.239 308 V C 1.904 177.998 176.094 -0.001 0.000 1.035 308 V CA 1.240 63.540 62.300 -0.001 0.000 1.018 308 V CB -0.504 31.318 31.823 -0.001 0.000 0.658 308 V HN 0.212 nan 8.190 nan 0.000 0.459 309 E N 0.358 120.557 120.200 -0.001 0.000 2.246 309 E HA -0.362 3.990 4.350 0.003 0.000 0.232 309 E C 2.129 178.728 176.600 -0.001 0.000 1.087 309 E CA 2.667 59.066 56.400 -0.001 0.000 0.964 309 E CB -1.179 28.520 29.700 -0.001 0.000 0.827 309 E HN 0.611 nan 8.360 nan 0.000 0.476 310 T N 1.823 116.377 114.554 -0.001 0.000 2.635 310 T HA -0.200 4.152 4.350 0.003 0.000 0.267 310 T C 1.823 176.523 174.700 -0.000 0.000 1.040 310 T CA 1.793 63.892 62.100 -0.001 0.000 1.156 310 T CB -0.219 68.649 68.868 -0.001 0.000 0.863 310 T HN 0.115 nan 8.240 nan 0.000 0.430 311 Q N 0.782 120.582 119.800 -0.001 0.000 2.029 311 Q HA -0.202 4.140 4.340 0.003 0.000 0.209 311 Q C 2.400 178.400 176.000 -0.000 0.000 0.999 311 Q CA 1.933 57.736 55.803 -0.000 0.000 0.857 311 Q CB -0.948 27.790 28.738 -0.000 0.000 0.926 311 Q HN 0.519 nan 8.270 nan 0.000 0.415 312 Q N 0.931 120.731 119.800 -0.001 0.000 2.029 312 Q HA -0.228 4.114 4.340 0.003 0.000 0.209 312 Q C 1.927 177.926 176.000 -0.000 0.000 0.999 312 Q CA 2.487 58.290 55.803 -0.001 0.000 0.857 312 Q CB -0.375 28.363 28.738 -0.001 0.000 0.926 312 Q HN 0.138 nan 8.270 nan 0.000 0.415 313 K N -0.707 119.693 120.400 -0.000 0.000 2.074 313 K HA -0.081 4.241 4.320 0.003 0.000 0.209 313 K C 1.849 178.449 176.600 -0.000 0.000 1.048 313 K CA 1.394 57.681 56.287 -0.000 0.000 0.926 313 K CB -0.821 31.679 32.500 -0.000 0.000 0.713 313 K HN 0.197 nan 8.250 nan 0.000 0.444 314 V N 0.721 120.635 119.914 -0.000 0.000 3.330 314 V HA -0.141 3.981 4.120 0.003 0.000 0.273 314 V C 1.751 177.845 176.094 -0.000 0.000 1.179 314 V CA 1.199 63.499 62.300 -0.000 0.000 1.174 314 V CB -0.326 31.497 31.823 -0.000 0.000 0.794 314 V HN 0.280 nan 8.190 nan 0.000 0.527 315 L N -1.203 120.020 121.223 -0.000 0.000 2.362 315 L HA 0.075 4.417 4.340 0.003 0.000 0.204 315 L C 2.334 179.203 176.870 -0.000 0.000 1.060 315 L CA 0.623 55.463 54.840 -0.000 0.000 0.827 315 L CB -0.177 41.882 42.059 -0.000 0.000 1.027 315 L HN 0.295 nan 8.230 nan 0.000 0.474 316 E N 0.269 120.469 120.200 -0.000 0.000 2.268 316 E HA -0.176 4.176 4.350 0.003 0.000 0.195 316 E C 2.161 178.761 176.600 -0.000 0.000 0.995 316 E CA 0.787 57.187 56.400 -0.000 0.000 0.836 316 E CB 0.081 29.780 29.700 -0.000 0.000 0.763 316 E HN 0.460 nan 8.360 nan 0.000 0.491 317 L N 0.839 122.062 121.223 -0.000 0.000 2.068 317 L HA -0.119 4.223 4.340 0.003 0.000 0.204 317 L C 2.456 179.326 176.870 -0.000 0.000 1.076 317 L CA 1.311 56.151 54.840 -0.000 0.000 0.753 317 L CB -0.293 41.766 42.059 -0.000 0.000 0.910 317 L HN 0.139 nan 8.230 nan 0.000 0.439 318 T N -1.633 112.921 114.554 -0.000 0.000 2.708 318 T HA -0.229 4.123 4.350 0.003 0.000 0.266 318 T C 2.046 176.746 174.700 -0.000 0.000 1.037 318 T CA 1.638 63.738 62.100 -0.000 0.000 1.146 318 T CB -0.330 68.537 68.868 -0.000 0.000 0.865 318 T HN 0.309 nan 8.240 nan 0.000 0.435 319 S N 1.033 116.733 115.700 -0.000 0.000 2.343 319 S HA -0.211 4.261 4.470 0.003 0.000 0.219 319 S C 1.961 176.561 174.600 -0.000 0.000 1.033 319 S CA 1.568 59.768 58.200 -0.000 0.000 1.014 319 S CB -0.780 62.420 63.200 -0.000 0.000 0.915 319 S HN 0.422 nan 8.310 nan 0.000 0.435 320 D N 0.740 121.140 120.400 -0.000 0.000 2.108 320 D HA -0.153 4.489 4.640 0.003 0.000 0.190 320 D C 1.861 178.160 176.300 -0.000 0.000 0.995 320 D CA 1.522 55.522 54.000 -0.000 0.000 0.834 320 D CB -0.551 40.249 40.800 -0.000 0.000 0.967 320 D HN 0.361 nan 8.370 nan 0.000 0.446 321 N N 1.017 119.717 118.700 -0.000 0.000 2.060 321 N HA -0.184 4.558 4.740 0.003 0.000 0.195 321 N C 1.375 176.885 175.510 -0.000 0.000 1.028 321 N CA 1.277 54.327 53.050 -0.000 0.000 0.861 321 N CB -0.606 37.881 38.487 -0.000 0.000 1.029 321 N HN 0.314 nan 8.380 nan 0.000 0.428 322 D N 0.845 121.244 120.400 -0.000 0.000 2.097 322 D HA -0.158 4.484 4.640 0.003 0.000 0.195 322 D C 1.716 178.016 176.300 -0.000 0.000 0.989 322 D CA 0.974 54.974 54.000 -0.000 0.000 0.827 322 D CB -0.157 40.643 40.800 -0.000 0.000 0.966 322 D HN 0.335 nan 8.370 nan 0.000 0.456 323 R N 0.198 120.698 120.500 -0.000 0.000 2.328 323 R HA -0.069 4.273 4.340 0.003 0.000 0.207 323 R C 1.674 177.974 176.300 -0.000 0.000 1.056 323 R CA 0.365 56.465 56.100 -0.000 0.000 1.016 323 R CB -0.553 29.747 30.300 -0.000 0.000 0.872 323 R HN 0.250 nan 8.270 nan 0.000 0.471 324 L N 0.828 122.051 121.223 -0.000 0.000 2.354 324 L HA 0.189 4.531 4.340 0.003 0.000 0.212 324 L C 2.269 179.139 176.870 -0.000 0.000 1.091 324 L CA 1.158 55.998 54.840 -0.000 0.000 0.828 324 L CB -0.117 41.942 42.059 -0.000 0.000 0.973 324 L HN 0.038 nan 8.230 nan 0.000 0.461 325 R N -0.650 119.850 120.500 -0.000 0.000 2.093 325 R HA -0.056 4.286 4.340 0.003 0.000 0.224 325 R C 1.947 178.247 176.300 -0.000 0.000 1.101 325 R CA 1.007 57.107 56.100 -0.000 0.000 0.979 325 R CB -0.079 30.221 30.300 -0.000 0.000 0.877 325 R HN 0.272 nan 8.270 nan 0.000 0.441 326 K N -0.084 120.316 120.400 -0.000 0.000 2.283 326 K HA -0.112 4.210 4.320 0.003 0.000 0.202 326 K C 2.002 178.602 176.600 -0.000 0.000 1.048 326 K CA 0.872 57.158 56.287 -0.000 0.000 0.948 326 K CB 0.008 32.508 32.500 -0.000 0.000 0.742 326 K HN -0.084 nan 8.250 nan 0.000 0.458 327 R N 1.251 121.751 120.500 -0.000 0.000 2.093 327 R HA 0.005 4.347 4.340 0.003 0.000 0.224 327 R C 1.963 178.263 176.300 -0.000 0.000 1.101 327 R CA 0.793 56.893 56.100 -0.000 0.000 0.979 327 R CB -0.674 29.626 30.300 -0.000 0.000 0.877 327 R HN -0.022 nan 8.270 nan 0.000 0.441 328 V N 0.945 120.859 119.914 -0.000 0.000 2.295 328 V HA -0.236 3.886 4.120 0.003 0.000 0.246 328 V C 2.174 178.268 176.094 -0.000 0.000 1.049 328 V CA 2.328 64.628 62.300 -0.000 0.000 1.024 328 V CB -0.361 31.462 31.823 -0.000 0.000 0.648 328 V HN 0.513 nan 8.190 nan 0.000 0.447 329 E N 0.108 120.308 120.200 -0.000 0.000 2.033 329 E HA -0.323 4.029 4.350 0.003 0.000 0.199 329 E C 2.118 178.717 176.600 -0.000 0.000 1.011 329 E CA 2.352 58.752 56.400 -0.000 0.000 0.815 329 E CB -0.559 29.141 29.700 -0.000 0.000 0.755 329 E HN 0.615 nan 8.360 nan 0.000 0.451 330 Q N 0.620 120.420 119.800 -0.000 0.000 1.956 330 Q HA -0.163 4.179 4.340 0.003 0.000 0.208 330 Q C 2.333 178.333 176.000 -0.000 0.000 0.998 330 Q CA 2.320 58.123 55.803 -0.000 0.000 0.855 330 Q CB -1.063 27.675 28.738 -0.000 0.000 0.928 330 Q HN 0.520 nan 8.270 nan 0.000 0.418 331 L N 0.133 121.356 121.223 -0.000 0.000 2.137 331 L HA -0.278 4.064 4.340 0.003 0.000 0.213 331 L C 2.379 179.249 176.870 -0.000 0.000 1.085 331 L CA 1.593 56.433 54.840 -0.000 0.000 0.760 331 L CB -0.405 41.654 42.059 -0.000 0.000 0.893 331 L HN 0.283 nan 8.230 nan 0.000 0.434 332 S N -0.480 115.220 115.700 -0.000 0.000 2.335 332 S HA -0.179 4.293 4.470 0.003 0.000 0.216 332 S C 1.812 176.412 174.600 -0.000 0.000 1.032 332 S CA 1.420 59.620 58.200 -0.000 0.000 1.000 332 S CB -0.154 63.045 63.200 -0.000 0.000 0.928 332 S HN 0.458 nan 8.310 nan 0.000 0.434 333 R N 1.408 121.908 120.500 -0.000 0.000 2.154 333 R HA -0.136 4.206 4.340 0.003 0.000 0.248 333 R C 1.953 178.253 176.300 -0.000 0.000 1.155 333 R CA 1.532 57.632 56.100 -0.000 0.000 0.979 333 R CB -0.475 29.825 30.300 -0.000 0.000 0.869 333 R HN 0.481 nan 8.270 nan 0.000 0.452 334 E N 0.568 120.768 120.200 -0.000 0.000 2.338 334 E HA -0.072 4.280 4.350 0.003 0.000 0.197 334 E C 1.760 178.360 176.600 -0.000 0.000 1.007 334 E CA 0.564 56.964 56.400 -0.000 0.000 0.849 334 E CB 0.126 29.826 29.700 -0.000 0.000 0.774 334 E HN 0.397 nan 8.360 nan 0.000 0.506 335 L N 0.133 121.356 121.223 -0.000 0.000 2.269 335 L HA -0.068 4.274 4.340 0.003 0.000 0.200 335 L C 1.721 178.591 176.870 -0.000 0.000 1.069 335 L CA 0.306 55.146 54.840 -0.000 0.000 0.804 335 L CB -0.045 42.014 42.059 -0.000 0.000 0.987 335 L HN 0.008 nan 8.230 nan 0.000 0.468 336 D N -0.204 120.196 120.400 -0.000 0.000 2.157 336 D HA -0.227 4.415 4.640 0.003 0.000 0.191 336 D C 1.901 178.201 176.300 -0.000 0.000 1.004 336 D CA 1.939 55.939 54.000 -0.000 0.000 0.854 336 D CB -0.219 40.581 40.800 -0.000 0.000 0.936 336 D HN 0.204 nan 8.370 nan 0.000 0.446 337 T N 0.334 114.887 114.554 -0.000 0.000 2.942 337 T HA -0.043 4.309 4.350 0.003 0.000 0.265 337 T C 1.444 176.144 174.700 -0.000 0.000 1.062 337 T CA 0.079 62.179 62.100 -0.000 0.000 1.139 337 T CB -0.037 68.831 68.868 -0.000 0.000 0.883 337 T HN -0.013 nan 8.240 nan 0.000 0.468 338 L N 1.077 122.300 121.223 -0.000 0.000 2.715 338 L HA 0.334 4.676 4.340 0.003 0.000 0.238 338 L C 1.493 178.363 176.870 -0.000 0.000 1.212 338 L CA 0.566 55.406 54.840 -0.000 0.000 1.017 338 L CB -0.363 41.696 42.059 -0.000 0.000 1.269 338 L HN -0.004 nan 8.230 nan 0.000 0.452 339 R N -1.340 119.160 120.500 -0.000 0.000 2.428 339 R HA 0.591 4.933 4.340 0.003 0.000 0.193 339 R C 0.469 176.769 176.300 -0.000 0.000 0.852 339 R CA 0.261 56.361 56.100 -0.000 0.000 1.055 339 R CB 0.675 30.975 30.300 -0.000 0.000 1.343 339 R HN 0.310 nan 8.270 nan 0.000 0.655 340 G N 0.000 108.800 108.800 -0.000 0.000 5.446 340 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 340 G HA3 0.000 3.962 3.960 0.003 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