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 3cve_1_D DATA FIRST_RESID 291 DATA SEQUENCE LQEVEIRNKD LEGQLSEXEQ RLEKSQSEQD AFRSNLKTLL EILDGKIFEL DATA SEQUENCE TELRDNLAKL L 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 291 L HA 0.000 nan 4.340 nan 0.000 0.249 291 L C 0.000 176.870 176.870 -0.000 0.000 1.165 291 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 291 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 292 Q N 0.648 120.448 119.800 -0.000 0.000 2.077 292 Q HA -0.291 4.048 4.340 -0.001 0.000 0.206 292 Q C 1.793 177.792 176.000 -0.001 0.000 0.989 292 Q CA 2.870 58.672 55.803 -0.000 0.000 0.853 292 Q CB -0.256 28.481 28.738 -0.000 0.000 0.907 292 Q HN 0.656 nan 8.270 nan 0.000 0.418 293 E N -0.624 119.576 120.200 -0.001 0.000 2.077 293 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 293 E C 1.989 178.588 176.600 -0.001 0.000 0.989 293 E CA 1.272 57.672 56.400 -0.001 0.000 0.800 293 E CB -0.051 29.649 29.700 -0.001 0.000 0.746 293 E HN 0.341 nan 8.360 nan 0.000 0.452 294 V N 0.907 120.821 119.914 -0.001 0.000 2.667 294 V HA -0.177 3.942 4.120 -0.001 0.000 0.252 294 V C 1.710 177.804 176.094 -0.001 0.000 1.065 294 V CA 1.876 64.176 62.300 -0.001 0.000 1.083 294 V CB -0.216 31.607 31.823 -0.001 0.000 0.692 294 V HN 0.287 nan 8.190 nan 0.000 0.468 295 E N -0.129 120.071 120.200 -0.001 0.000 2.072 295 E HA -0.146 4.204 4.350 -0.001 0.000 0.190 295 E C 2.149 178.749 176.600 -0.001 0.000 0.982 295 E CA 1.547 57.947 56.400 -0.001 0.000 0.803 295 E CB -0.144 29.556 29.700 -0.001 0.000 0.755 295 E HN 0.600 nan 8.360 nan 0.000 0.453 296 I N 0.953 121.523 120.570 -0.001 0.000 2.163 296 I HA -0.298 3.872 4.170 -0.001 0.000 0.243 296 I C 2.735 178.851 176.117 -0.001 0.000 1.085 296 I CA 1.181 62.480 61.300 -0.001 0.000 1.347 296 I CB -0.256 37.743 38.000 -0.001 0.000 1.044 296 I HN 0.008 nan 8.210 nan 0.000 0.408 297 R N 1.312 121.811 120.500 -0.001 0.000 2.096 297 R HA -0.212 4.128 4.340 -0.001 0.000 0.235 297 R C 2.226 178.525 176.300 -0.001 0.000 1.127 297 R CA 1.716 57.816 56.100 -0.001 0.000 0.968 297 R CB -0.381 29.919 30.300 -0.001 0.000 0.861 297 R HN 0.421 nan 8.270 nan 0.000 0.440 298 N N 0.709 119.408 118.700 -0.001 0.000 2.120 298 N HA -0.195 4.544 4.740 -0.001 0.000 0.188 298 N C 1.082 176.592 175.510 -0.001 0.000 1.024 298 N CA 1.510 54.559 53.050 -0.001 0.000 0.852 298 N CB 0.061 38.547 38.487 -0.001 0.000 1.003 298 N HN 0.296 nan 8.380 nan 0.000 0.424 299 K N 0.379 120.779 120.400 -0.001 0.000 2.057 299 K HA -0.146 4.174 4.320 -0.001 0.000 0.207 299 K C 1.685 178.284 176.600 -0.001 0.000 1.049 299 K CA 1.199 57.486 56.287 -0.001 0.000 0.931 299 K CB -0.249 32.250 32.500 -0.001 0.000 0.714 299 K HN 0.203 nan 8.250 nan 0.000 0.440 300 D N 1.512 121.911 120.400 -0.001 0.000 2.092 300 D HA -0.161 4.479 4.640 -0.001 0.000 0.193 300 D C 1.902 178.201 176.300 -0.001 0.000 0.994 300 D CA 1.250 55.250 54.000 -0.001 0.000 0.828 300 D CB -0.121 40.679 40.800 -0.001 0.000 0.963 300 D HN 0.079 nan 8.370 nan 0.000 0.450 301 L N 0.450 121.672 121.223 -0.001 0.000 2.017 301 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 301 L C 2.640 179.509 176.870 -0.001 0.000 1.073 301 L CA 1.069 55.908 54.840 -0.001 0.000 0.745 301 L CB -0.416 41.642 42.059 -0.001 0.000 0.894 301 L HN 0.029 nan 8.230 nan 0.000 0.432 302 E N 0.219 120.418 120.200 -0.001 0.000 2.085 302 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 302 E C 2.148 178.747 176.600 -0.001 0.000 0.994 302 E CA 1.464 57.864 56.400 -0.001 0.000 0.801 302 E CB -0.409 29.290 29.700 -0.001 0.000 0.743 302 E HN 0.559 nan 8.360 nan 0.000 0.453 303 G N 0.935 109.734 108.800 -0.001 0.000 2.418 303 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 303 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 303 G C 1.554 176.453 174.900 -0.002 0.000 1.158 303 G CA 0.598 45.698 45.100 -0.001 0.000 0.771 303 G HN 0.260 nan 8.290 nan 0.000 0.545 304 Q N -0.788 119.011 119.800 -0.002 0.000 2.079 304 Q HA 0.020 4.360 4.340 -0.001 0.000 0.200 304 Q C 2.509 178.507 176.000 -0.002 0.000 0.974 304 Q CA 0.828 56.630 55.803 -0.002 0.000 0.840 304 Q CB -0.212 28.525 28.738 -0.002 0.000 0.898 304 Q HN 0.399 nan 8.270 nan 0.000 0.430 305 L N 0.331 121.553 121.223 -0.002 0.000 2.046 305 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 305 L C 2.388 179.257 176.870 -0.002 0.000 1.077 305 L CA 1.802 56.641 54.840 -0.002 0.000 0.747 305 L CB -0.693 41.365 42.059 -0.002 0.000 0.896 305 L HN 0.083 nan 8.230 nan 0.000 0.432 306 S N -1.052 114.647 115.700 -0.002 0.000 2.368 306 S HA -0.161 4.309 4.470 -0.001 0.000 0.225 306 S C 1.214 175.813 174.600 -0.002 0.000 1.030 306 S CA 0.662 58.861 58.200 -0.002 0.000 0.999 306 S CB -0.311 62.889 63.200 -0.001 0.000 0.844 306 S HN 0.558 nan 8.310 nan 0.000 0.459 310 Q N 1.323 121.122 119.800 -0.002 0.000 2.084 310 Q HA -0.050 4.290 4.340 -0.001 0.000 0.202 310 Q C 2.010 178.009 176.000 -0.003 0.000 0.978 310 Q CA 1.439 57.240 55.803 -0.002 0.000 0.844 310 Q CB -0.022 28.715 28.738 -0.002 0.000 0.898 310 Q HN 0.132 nan 8.270 nan 0.000 0.426 311 R N -0.181 120.317 120.500 -0.005 0.000 2.092 311 R HA -0.104 4.236 4.340 -0.001 0.000 0.231 311 R C 2.108 178.403 176.300 -0.008 0.000 1.119 311 R CA 0.687 56.782 56.100 -0.007 0.000 0.970 311 R CB -0.188 30.107 30.300 -0.008 0.000 0.864 311 R HN 0.138 nan 8.270 nan 0.000 0.440 312 L N 1.414 122.633 121.223 -0.007 0.000 2.072 312 L HA -0.112 4.228 4.340 -0.001 0.000 0.205 312 L C 2.344 179.211 176.870 -0.006 0.000 1.079 312 L CA 1.756 56.592 54.840 -0.007 0.000 0.752 312 L CB -0.691 41.365 42.059 -0.006 0.000 0.906 312 L HN 0.130 nan 8.230 nan 0.000 0.436 313 E N 0.086 120.284 120.200 -0.003 0.000 2.077 313 E HA -0.281 4.069 4.350 -0.001 0.000 0.193 313 E C 2.178 178.778 176.600 -0.000 0.000 0.989 313 E CA 1.373 57.773 56.400 -0.001 0.000 0.800 313 E CB -0.023 29.677 29.700 0.000 0.000 0.746 313 E HN 0.481 nan 8.360 nan 0.000 0.452 314 K N 0.149 120.547 120.400 -0.002 0.000 2.057 314 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 314 K C 2.336 178.934 176.600 -0.004 0.000 1.050 314 K CA 1.479 57.765 56.287 -0.001 0.000 0.935 314 K CB -0.247 32.252 32.500 -0.003 0.000 0.715 314 K HN -0.019 nan 8.250 nan 0.000 0.439 315 S N 0.443 116.138 115.700 -0.010 0.000 2.368 315 S HA -0.196 4.273 4.470 -0.001 0.000 0.225 315 S C 2.021 176.612 174.600 -0.015 0.000 1.030 315 S CA 1.619 59.808 58.200 -0.019 0.000 0.999 315 S CB -0.219 62.968 63.200 -0.023 0.000 0.844 315 S HN 0.436 nan 8.310 nan 0.000 0.459 316 Q N 1.077 120.873 119.800 -0.007 0.000 2.079 316 Q HA 0.029 4.369 4.340 -0.001 0.000 0.200 316 Q C 2.276 178.282 176.000 0.010 0.000 0.974 316 Q CA 2.061 57.864 55.803 0.000 0.000 0.840 316 Q CB -1.004 27.735 28.738 0.002 0.000 0.898 316 Q HN 0.482 nan 8.270 nan 0.000 0.430 317 S N -0.167 115.539 115.700 0.010 0.000 2.365 317 S HA -0.236 4.233 4.470 -0.001 0.000 0.225 317 S C 1.676 176.294 174.600 0.029 0.000 1.039 317 S CA 1.705 59.915 58.200 0.018 0.000 1.033 317 S CB -0.254 62.954 63.200 0.013 0.000 0.887 317 S HN 0.548 nan 8.310 nan 0.000 0.447 318 E N 0.253 120.467 120.200 0.023 0.000 2.077 318 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 318 E C 2.445 179.081 176.600 0.061 0.000 0.989 318 E CA 1.310 57.731 56.400 0.035 0.000 0.800 318 E CB -0.170 29.534 29.700 0.006 0.000 0.746 318 E HN 0.625 nan 8.360 nan 0.000 0.452 319 Q N 0.444 120.261 119.800 0.028 0.000 2.119 319 Q HA -0.169 4.170 4.340 -0.001 0.000 0.201 319 Q C 1.669 177.738 176.000 0.115 0.000 0.972 319 Q CA 1.176 57.004 55.803 0.042 0.000 0.847 319 Q CB 0.072 28.808 28.738 -0.003 0.000 0.903 319 Q HN 0.239 nan 8.270 nan 0.000 0.433 320 D N 0.495 120.941 120.400 0.076 0.000 2.097 320 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 320 D C 1.780 178.130 176.300 0.084 0.000 0.989 320 D CA 1.412 55.455 54.000 0.070 0.000 0.827 320 D CB -0.242 40.584 40.800 0.042 0.000 0.966 320 D HN 0.250 nan 8.370 nan 0.000 0.456 321 A N 0.352 123.225 122.820 0.088 0.000 1.902 321 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 321 A C 2.130 179.780 177.584 0.111 0.000 1.181 321 A CA 0.960 53.045 52.037 0.080 0.000 0.623 321 A CB -1.040 18.002 19.000 0.071 0.000 0.818 321 A HN 0.223 nan 8.150 nan 0.000 0.443 322 F N 0.621 120.571 119.950 0.000 0.000 2.065 322 F HA -0.242 4.284 4.527 -0.000 0.000 0.298 322 F C 2.413 178.213 175.800 0.000 0.000 1.112 322 F CA 2.338 60.339 58.000 0.000 0.000 1.212 322 F CB -0.262 38.739 39.000 0.001 0.000 0.975 322 F HN 0.230 nan 8.300 nan 0.000 0.476 323 R N -0.182 120.425 120.500 0.179 0.000 2.091 323 R HA -0.153 4.187 4.340 -0.001 0.000 0.238 323 R C 2.338 178.626 176.300 -0.019 0.000 1.136 323 R CA 1.851 57.992 56.100 0.068 0.000 0.959 323 R CB -0.507 29.856 30.300 0.105 0.000 0.856 323 R HN 0.294 nan 8.270 nan 0.000 0.437 324 S N 0.805 116.503 115.700 -0.004 0.000 2.356 324 S HA -0.097 4.373 4.470 -0.001 0.000 0.223 324 S C 1.569 176.134 174.600 -0.059 0.000 1.032 324 S CA 1.279 59.466 58.200 -0.022 0.000 1.005 324 S CB -0.369 62.828 63.200 -0.004 0.000 0.867 324 S HN 0.456 nan 8.310 nan 0.000 0.449 325 N N 1.132 119.779 118.700 -0.089 0.000 2.120 325 N HA -0.065 4.674 4.740 -0.001 0.000 0.188 325 N C 1.737 177.146 175.510 -0.170 0.000 1.024 325 N CA 0.927 53.903 53.050 -0.124 0.000 0.852 325 N CB -0.359 38.038 38.487 -0.150 0.000 1.003 325 N HN 0.222 nan 8.380 nan 0.000 0.424 326 L N 2.101 123.174 121.223 -0.250 0.000 2.093 326 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 326 L C 2.109 178.906 176.870 -0.122 0.000 1.085 326 L CA 1.579 56.277 54.840 -0.236 0.000 0.755 326 L CB -0.249 41.623 42.059 -0.312 0.000 0.904 326 L HN -0.019 nan 8.230 nan 0.000 0.435 327 K N -1.501 118.847 120.400 -0.087 0.000 2.063 327 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 327 K C 2.139 178.710 176.600 -0.047 0.000 1.048 327 K CA 1.871 58.127 56.287 -0.051 0.000 0.928 327 K CB -0.450 32.029 32.500 -0.034 0.000 0.713 327 K HN 0.417 nan 8.250 nan 0.000 0.442 328 T N 1.049 115.571 114.554 -0.053 0.000 2.821 328 T HA -0.050 4.299 4.350 -0.001 0.000 0.267 328 T C 1.807 176.480 174.700 -0.044 0.000 1.046 328 T CA 0.766 62.840 62.100 -0.044 0.000 1.139 328 T CB -0.088 68.756 68.868 -0.041 0.000 0.871 328 T HN 0.098 nan 8.240 nan 0.000 0.454 329 L N 0.558 121.745 121.223 -0.059 0.000 2.042 329 L HA -0.040 4.300 4.340 -0.001 0.000 0.210 329 L C 2.562 179.409 176.870 -0.038 0.000 1.076 329 L CA 1.007 55.815 54.840 -0.053 0.000 0.749 329 L CB -0.678 41.337 42.059 -0.073 0.000 0.893 329 L HN 0.326 nan 8.230 nan 0.000 0.432 330 L N 0.349 121.549 121.223 -0.040 0.000 2.046 330 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 330 L C 2.480 179.340 176.870 -0.017 0.000 1.077 330 L CA 1.945 56.770 54.840 -0.025 0.000 0.747 330 L CB -0.655 41.389 42.059 -0.025 0.000 0.896 330 L HN 0.313 nan 8.230 nan 0.000 0.432 331 E N -0.394 119.793 120.200 -0.022 0.000 2.077 331 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 331 E C 2.228 178.820 176.600 -0.013 0.000 0.989 331 E CA 1.715 58.103 56.400 -0.019 0.000 0.800 331 E CB -0.275 29.411 29.700 -0.024 0.000 0.746 331 E HN 0.647 nan 8.360 nan 0.000 0.452 332 I N 0.802 121.363 120.570 -0.014 0.000 2.226 332 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 332 I C 2.519 178.639 176.117 0.005 0.000 1.100 332 I CA 0.500 61.797 61.300 -0.006 0.000 1.374 332 I CB -0.245 37.749 38.000 -0.010 0.000 1.057 332 I HN 0.262 nan 8.210 nan 0.000 0.413 333 L N 0.826 122.050 121.223 0.001 0.000 2.017 333 L HA -0.245 4.095 4.340 -0.001 0.000 0.208 333 L C 1.988 178.872 176.870 0.024 0.000 1.073 333 L CA 2.029 56.875 54.840 0.009 0.000 0.745 333 L CB -0.870 41.190 42.059 0.002 0.000 0.894 333 L HN 0.164 nan 8.230 nan 0.000 0.432 334 D N -0.219 120.193 120.400 0.021 0.000 2.116 334 D HA -0.178 4.462 4.640 -0.001 0.000 0.193 334 D C 2.105 178.446 176.300 0.068 0.000 0.998 334 D CA 1.562 55.583 54.000 0.036 0.000 0.836 334 D CB -0.577 40.231 40.800 0.014 0.000 0.951 334 D HN 0.540 nan 8.370 nan 0.000 0.449 335 G N 0.915 109.744 108.800 0.048 0.000 2.418 335 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 335 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 335 G C 1.667 176.637 174.900 0.117 0.000 1.158 335 G CA 0.595 45.742 45.100 0.077 0.000 0.771 335 G HN 0.154 nan 8.290 nan 0.000 0.545 336 K N 0.413 120.855 120.400 0.070 0.000 2.097 336 K HA 0.037 4.356 4.320 -0.001 0.000 0.206 336 K C 2.388 179.025 176.600 0.061 0.000 1.049 336 K CA 0.617 56.938 56.287 0.057 0.000 0.933 336 K CB -0.473 32.046 32.500 0.031 0.000 0.717 336 K HN 0.427 nan 8.250 nan 0.000 0.442 337 I N -0.062 120.551 120.570 0.072 0.000 2.202 337 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 337 I C 2.264 178.426 176.117 0.074 0.000 1.091 337 I CA 0.889 62.225 61.300 0.059 0.000 1.368 337 I CB -0.261 37.774 38.000 0.059 0.000 1.058 337 I HN -0.050 nan 8.210 nan 0.000 0.410 338 F N 1.971 121.918 119.950 -0.005 0.000 2.134 338 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 338 F C 2.395 178.192 175.800 -0.004 0.000 1.097 338 F CA 1.822 59.819 58.000 -0.004 0.000 1.264 338 F CB -0.204 38.793 39.000 -0.005 0.000 1.001 338 F HN 0.033 nan 8.300 nan 0.000 0.479 339 E N 0.292 120.545 120.200 0.088 0.000 2.110 339 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 339 E C 2.306 178.854 176.600 -0.087 0.000 0.988 339 E CA 1.474 57.871 56.400 -0.005 0.000 0.804 339 E CB -0.311 29.430 29.700 0.068 0.000 0.745 339 E HN 0.458 nan 8.360 nan 0.000 0.458 340 L N 0.550 121.737 121.223 -0.060 0.000 2.093 340 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 340 L C 2.429 179.235 176.870 -0.108 0.000 1.085 340 L CA 1.067 55.869 54.840 -0.063 0.000 0.755 340 L CB -0.395 41.644 42.059 -0.034 0.000 0.904 340 L HN 0.183 nan 8.230 nan 0.000 0.435 341 T N -0.886 113.569 114.554 -0.164 0.000 2.777 341 T HA -0.174 4.176 4.350 -0.001 0.000 0.266 341 T C 1.687 176.230 174.700 -0.261 0.000 1.040 341 T CA 1.175 63.151 62.100 -0.206 0.000 1.141 341 T CB -0.137 68.593 68.868 -0.231 0.000 0.868 341 T HN 0.381 nan 8.240 nan 0.000 0.444 342 E N 0.675 120.649 120.200 -0.377 0.000 2.118 342 E HA -0.109 4.240 4.350 -0.001 0.000 0.195 342 E C 2.163 178.673 176.600 -0.149 0.000 0.992 342 E CA 0.849 57.078 56.400 -0.286 0.000 0.804 342 E CB -0.275 29.249 29.700 -0.293 0.000 0.741 342 E HN 0.352 nan 8.360 nan 0.000 0.458 343 L N 1.004 122.156 121.223 -0.119 0.000 2.056 343 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 343 L C 2.651 179.482 176.870 -0.065 0.000 1.078 343 L CA 1.280 56.076 54.840 -0.073 0.000 0.749 343 L CB -0.112 41.915 42.059 -0.054 0.000 0.901 343 L HN -0.014 nan 8.230 nan 0.000 0.433 344 R N -0.215 120.240 120.500 -0.074 0.000 2.083 344 R HA -0.215 4.124 4.340 -0.001 0.000 0.237 344 R C 1.851 178.115 176.300 -0.059 0.000 1.137 344 R CA 2.241 58.305 56.100 -0.060 0.000 0.951 344 R CB -0.420 29.842 30.300 -0.064 0.000 0.851 344 R HN 0.436 nan 8.270 nan 0.000 0.434 345 D N 0.223 120.576 120.400 -0.078 0.000 2.117 345 D HA -0.139 4.501 4.640 -0.001 0.000 0.197 345 D C 1.594 177.865 176.300 -0.049 0.000 0.987 345 D CA 1.062 55.022 54.000 -0.066 0.000 0.829 345 D CB -0.432 40.316 40.800 -0.087 0.000 0.961 345 D HN 0.273 nan 8.370 nan 0.000 0.460 346 N N 0.396 119.066 118.700 -0.051 0.000 2.142 346 N HA -0.108 4.632 4.740 -0.001 0.000 0.186 346 N C 1.830 177.322 175.510 -0.029 0.000 1.023 346 N CA 0.269 53.297 53.050 -0.036 0.000 0.852 346 N CB -0.455 38.011 38.487 -0.035 0.000 0.998 346 N HN 0.159 nan 8.380 nan 0.000 0.424 347 L N 1.199 122.403 121.223 -0.031 0.000 2.046 347 L HA 0.006 4.346 4.340 -0.001 0.000 0.208 347 L C 2.045 178.902 176.870 -0.022 0.000 1.077 347 L CA 1.523 56.348 54.840 -0.024 0.000 0.747 347 L CB -1.083 40.962 42.059 -0.025 0.000 0.896 347 L HN 0.131 nan 8.230 nan 0.000 0.432 348 A N -0.532 122.273 122.820 -0.025 0.000 1.902 348 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 348 A C 2.351 179.924 177.584 -0.018 0.000 1.181 348 A CA 1.968 53.993 52.037 -0.021 0.000 0.623 348 A CB -0.621 18.364 19.000 -0.024 0.000 0.818 348 A HN 0.449 nan 8.150 nan 0.000 0.443 349 K N 0.153 120.541 120.400 -0.020 0.000 2.026 349 K HA -0.024 4.296 4.320 -0.001 0.000 0.208 349 K C 1.735 178.327 176.600 -0.013 0.000 1.048 349 K CA 1.560 57.838 56.287 -0.016 0.000 0.929 349 K CB -0.652 31.838 32.500 -0.017 0.000 0.713 349 K HN 0.448 nan 8.250 nan 0.000 0.439 350 L N 0.301 121.516 121.223 -0.014 0.000 2.046 350 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 350 L C 1.281 178.145 176.870 -0.010 0.000 1.077 350 L CA 0.510 55.343 54.840 -0.011 0.000 0.747 350 L CB -0.408 41.644 42.059 -0.011 0.000 0.896 350 L HN 0.139 nan 8.230 nan 0.000 0.432 351 L N 0.000 121.217 121.223 -0.011 0.000 2.949 351 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 351 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 351 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502