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 2mev_1_4 DATA FIRST_RESID 13 DATA SEQUENCE SEGNEGVIIN NFYSNQYQNS IDLSANATGS DPPKTYGQFS NLLSGAVNAF DATA SEQUENCE SNMLPLLA 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.605 174.600 0.009 0.000 1.055 13 S CA 0.000 58.204 58.200 0.007 0.000 1.107 13 S CB 0.000 63.204 63.200 0.007 0.000 0.593 14 E N 0.103 120.309 120.200 0.010 0.000 2.355 14 E HA 0.716 5.066 4.350 -0.000 0.000 0.261 14 E C 0.417 177.023 176.600 0.011 0.000 0.943 14 E CA -0.465 55.942 56.400 0.012 0.000 0.806 14 E CB 0.147 29.856 29.700 0.014 0.000 1.286 14 E HN 0.641 nan 8.360 nan 0.000 0.424 15 G N -0.272 108.535 108.800 0.012 0.000 2.666 15 G HA2 0.089 4.049 3.960 -0.000 0.000 0.207 15 G HA3 0.089 4.049 3.960 -0.000 0.000 0.207 15 G C -0.479 174.429 174.900 0.013 0.000 1.481 15 G CA -0.608 44.499 45.100 0.012 0.000 1.071 15 G HN 0.504 nan 8.290 nan 0.000 0.572 16 N N 0.883 119.591 118.700 0.013 0.000 2.949 16 N HA 0.182 4.922 4.740 -0.000 0.000 0.243 16 N C -1.119 174.400 175.510 0.016 0.000 1.113 16 N CA 0.011 53.069 53.050 0.013 0.000 0.980 16 N CB 0.063 38.557 38.487 0.011 0.000 1.256 16 N HN 0.437 nan 8.380 nan 0.000 0.508 17 E N 0.974 121.185 120.200 0.018 0.000 2.304 17 E HA 0.321 4.671 4.350 -0.000 0.000 0.277 17 E C -0.732 175.880 176.600 0.020 0.000 0.898 17 E CA -0.912 55.501 56.400 0.022 0.000 0.764 17 E CB 2.051 31.768 29.700 0.028 0.000 1.216 17 E HN 0.457 nan 8.360 nan 0.000 0.419 18 G N 1.670 110.481 108.800 0.020 0.000 4.876 18 G HA2 0.314 4.274 3.960 -0.000 0.000 0.219 18 G HA3 0.314 4.274 3.960 -0.000 0.000 0.219 18 G C -0.701 174.210 174.900 0.018 0.000 0.877 18 G CA -0.067 45.044 45.100 0.017 0.000 0.718 18 G HN 0.273 nan 8.290 nan 0.000 0.518 19 V N 1.064 120.992 119.914 0.022 0.000 2.481 19 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 19 V C 1.356 177.464 176.094 0.023 0.000 1.042 19 V CA -0.308 62.006 62.300 0.023 0.000 0.928 19 V CB 1.795 33.636 31.823 0.030 0.000 0.986 19 V HN 0.427 nan 8.190 nan 0.000 0.462 20 I N 3.950 124.532 120.570 0.020 0.000 2.333 20 I HA -0.031 4.139 4.170 -0.000 0.000 0.246 20 I C 0.945 177.075 176.117 0.021 0.000 1.106 20 I CA 0.851 62.162 61.300 0.018 0.000 1.411 20 I CB 0.257 38.265 38.000 0.014 0.000 1.082 20 I HN 0.429 nan 8.210 nan 0.000 0.420 21 I N 1.363 121.948 120.570 0.025 0.000 2.752 21 I HA -0.132 4.038 4.170 -0.000 0.000 0.287 21 I C 0.554 176.695 176.117 0.039 0.000 1.188 21 I CA 0.318 61.637 61.300 0.032 0.000 1.427 21 I CB -0.384 37.640 38.000 0.040 0.000 1.365 21 I HN 0.129 nan 8.210 nan 0.000 0.585 22 N N 4.543 123.265 118.700 0.037 0.000 2.458 22 N HA -0.031 4.709 4.740 -0.000 0.000 0.258 22 N C 0.139 175.682 175.510 0.056 0.000 1.219 22 N CA 0.064 53.134 53.050 0.033 0.000 0.902 22 N CB 0.194 38.689 38.487 0.014 0.000 1.076 22 N HN 0.483 nan 8.380 nan 0.000 0.455 23 N N 2.411 121.147 118.700 0.060 0.000 2.411 23 N HA -0.115 4.625 4.740 -0.000 0.000 0.261 23 N C 0.593 176.148 175.510 0.076 0.000 1.248 23 N CA 0.341 53.450 53.050 0.099 0.000 0.885 23 N CB 0.237 38.792 38.487 0.114 0.000 1.062 23 N HN 0.506 nan 8.380 nan 0.000 0.471 24 F N 4.730 124.620 119.950 -0.100 0.000 2.171 24 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 24 F C 0.067 175.635 175.800 -0.387 0.000 1.090 24 F CA 1.092 58.927 58.000 -0.275 0.000 1.293 24 F CB 0.039 38.792 39.000 -0.412 0.000 1.013 24 F HN 0.494 nan 8.300 nan 0.000 0.486 25 Y N 0.222 120.585 120.300 0.105 0.000 2.310 25 Y HA 0.309 4.859 4.550 -0.000 0.000 0.326 25 Y C 0.825 176.731 175.900 0.009 0.000 1.151 25 Y CA -0.898 57.209 58.100 0.011 0.000 1.195 25 Y CB 0.669 39.191 38.460 0.103 0.000 1.210 25 Y HN -0.107 nan 8.280 nan 0.000 0.483 26 S N 0.607 116.390 115.700 0.138 0.000 2.624 26 S HA 0.138 4.608 4.470 -0.000 0.000 0.263 26 S C 0.810 175.536 174.600 0.209 0.000 1.287 26 S CA -0.550 57.728 58.200 0.130 0.000 0.990 26 S CB 0.638 63.904 63.200 0.110 0.000 0.950 26 S HN 0.852 nan 8.310 nan 0.000 0.561 27 N N 0.457 119.241 118.700 0.139 0.000 2.205 27 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 27 N C 1.775 177.342 175.510 0.095 0.000 1.015 27 N CA 1.079 54.199 53.050 0.116 0.000 0.862 27 N CB -0.165 38.364 38.487 0.070 0.000 0.986 27 N HN 0.657 nan 8.380 nan 0.000 0.429 28 Q N -0.843 119.019 119.800 0.104 0.000 2.364 28 Q HA -0.122 4.218 4.340 -0.000 0.000 0.207 28 Q C 0.721 176.632 176.000 -0.147 0.000 0.970 28 Q CA 0.968 56.759 55.803 -0.021 0.000 0.888 28 Q CB 0.209 28.935 28.738 -0.020 0.000 0.951 28 Q HN 0.545 nan 8.270 nan 0.000 0.469 29 Y N -1.006 119.316 120.300 0.037 0.000 2.422 29 Y HA -0.046 4.504 4.550 -0.000 0.000 0.291 29 Y C 2.357 178.265 175.900 0.013 0.000 1.144 29 Y CA 0.590 58.708 58.100 0.029 0.000 1.208 29 Y CB 0.113 38.611 38.460 0.063 0.000 1.195 29 Y HN -0.016 nan 8.280 nan 0.000 0.535 30 Q N 0.930 120.858 119.800 0.212 0.000 2.124 30 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 30 Q C -0.307 175.728 176.000 0.059 0.000 0.977 30 Q CA 1.350 57.227 55.803 0.123 0.000 0.850 30 Q CB -0.009 28.823 28.738 0.158 0.000 0.901 30 Q HN 0.469 nan 8.270 nan 0.000 0.429 31 N N -1.269 117.458 118.700 0.046 0.000 2.619 31 N HA 0.358 5.098 4.740 -0.000 0.000 0.294 31 N C -1.185 174.316 175.510 -0.016 0.000 1.279 31 N CA -0.255 52.803 53.050 0.014 0.000 0.867 31 N CB 1.580 40.080 38.487 0.022 0.000 1.329 31 N HN 0.117 nan 8.380 nan 0.000 0.557 32 S N -0.364 115.326 115.700 -0.017 0.000 2.655 32 S HA 0.473 4.943 4.470 -0.000 0.000 0.265 32 S C -0.159 174.423 174.600 -0.030 0.000 1.240 32 S CA -0.598 57.583 58.200 -0.032 0.000 0.986 32 S CB 0.270 63.456 63.200 -0.025 0.000 0.985 32 S HN 0.376 nan 8.310 nan 0.000 0.562 33 I N 1.302 121.851 120.570 -0.035 0.000 2.354 33 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 33 I C -0.367 175.739 176.117 -0.018 0.000 1.007 33 I CA -0.503 60.781 61.300 -0.028 0.000 1.167 33 I CB 1.183 39.158 38.000 -0.041 0.000 1.320 33 I HN 0.586 nan 8.210 nan 0.000 0.458 34 D N 6.249 126.643 120.400 -0.010 0.000 2.351 34 D HA 0.389 5.029 4.640 -0.000 0.000 0.251 34 D C -0.582 175.714 176.300 -0.005 0.000 1.137 34 D CA 0.193 54.190 54.000 -0.007 0.000 0.879 34 D CB 1.542 42.340 40.800 -0.003 0.000 1.181 34 D HN 0.154 nan 8.370 nan 0.000 0.448 35 L N 1.285 122.505 121.223 -0.005 0.000 2.309 35 L HA 0.453 4.793 4.340 -0.000 0.000 0.261 35 L C -0.420 176.449 176.870 -0.001 0.000 1.021 35 L CA -0.516 54.322 54.840 -0.003 0.000 0.823 35 L CB 2.148 44.204 42.059 -0.004 0.000 1.366 35 L HN 0.267 nan 8.230 nan 0.000 0.423 36 S N 1.106 116.807 115.700 0.001 0.000 2.547 36 S HA 0.914 5.384 4.470 -0.000 0.000 0.281 36 S C -1.273 173.329 174.600 0.003 0.000 1.118 36 S CA -0.259 57.942 58.200 0.001 0.000 0.947 36 S CB 1.513 64.714 63.200 0.002 0.000 1.053 36 S HN 0.865 nan 8.310 nan 0.000 0.482 37 A N 3.416 126.237 122.820 0.003 0.000 2.304 37 A HA 0.684 5.004 4.320 -0.000 0.000 0.323 37 A C -0.247 177.339 177.584 0.004 0.000 1.195 37 A CA -0.791 51.248 52.037 0.004 0.000 0.826 37 A CB 0.487 19.489 19.000 0.004 0.000 1.184 37 A HN 0.918 nan 8.150 nan 0.000 0.496 38 N N 1.720 120.422 118.700 0.004 0.000 2.430 38 N HA 0.468 5.208 4.740 -0.000 0.000 0.292 38 N C 0.961 176.473 175.510 0.004 0.000 1.051 38 N CA 0.117 53.170 53.050 0.004 0.000 0.917 38 N CB 1.634 40.123 38.487 0.003 0.000 1.164 38 N HN 0.629 nan 8.380 nan 0.000 0.484 39 A N 2.374 125.196 122.820 0.003 0.000 1.954 39 A HA -0.274 4.046 4.320 -0.000 0.000 0.222 39 A C 1.871 179.457 177.584 0.003 0.000 1.199 39 A CA 2.670 54.709 52.037 0.003 0.000 0.657 39 A CB -1.594 17.407 19.000 0.002 0.000 0.823 39 A HN 0.926 nan 8.150 nan 0.000 0.463 40 T N -3.554 111.002 114.554 0.003 0.000 3.144 40 T HA 0.449 4.799 4.350 -0.000 0.000 0.249 40 T C 0.964 175.667 174.700 0.005 0.000 1.089 40 T CA 1.050 63.152 62.100 0.004 0.000 0.989 40 T CB -0.752 68.118 68.868 0.003 0.000 0.992 40 T HN 2.136 nan 8.240 nan 0.000 0.540 41 G N 0.624 109.427 108.800 0.006 0.000 2.814 41 G HA2 0.052 4.012 3.960 -0.000 0.000 0.677 41 G HA3 0.052 4.012 3.960 -0.000 0.000 0.677 41 G C -0.644 174.260 174.900 0.008 0.000 1.429 41 G CA -0.510 44.594 45.100 0.008 0.000 0.868 41 G HN 0.950 nan 8.290 nan 0.000 0.553 42 S N 0.312 116.018 115.700 0.011 0.000 2.541 42 S HA 0.585 5.055 4.470 -0.000 0.000 0.280 42 S C -0.978 173.629 174.600 0.013 0.000 1.112 42 S CA -0.920 57.286 58.200 0.010 0.000 0.925 42 S CB 2.164 65.371 63.200 0.012 0.000 1.067 42 S HN 0.736 nan 8.310 nan 0.000 0.479 43 D N 3.811 124.215 120.400 0.006 0.000 2.351 43 D HA 0.290 4.930 4.640 -0.000 0.000 0.251 43 D C -1.780 174.518 176.300 -0.003 0.000 1.137 43 D CA -0.727 53.274 54.000 0.001 0.000 0.879 43 D CB 0.863 41.658 40.800 -0.009 0.000 1.181 43 D HN 0.276 nan 8.370 nan 0.000 0.448 44 P HA 0.200 nan 4.420 nan 0.000 0.272 44 P C -2.510 174.727 177.300 -0.105 0.000 1.230 44 P CA -1.007 62.088 63.100 -0.008 0.000 0.788 44 P CB -0.212 31.521 31.700 0.055 0.000 0.949 45 P HA 0.007 nan 4.420 nan 0.000 0.269 45 P C 0.909 178.019 177.300 -0.315 0.000 1.215 45 P CA -0.200 62.767 63.100 -0.222 0.000 0.780 45 P CB 0.638 32.198 31.700 -0.234 0.000 0.898 46 K N 0.138 120.412 120.400 -0.210 0.000 2.152 46 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 46 K C 0.566 177.054 176.600 -0.187 0.000 1.048 46 K CA 1.451 57.644 56.287 -0.157 0.000 0.933 46 K CB -1.176 31.266 32.500 -0.097 0.000 0.721 46 K HN 0.457 nan 8.250 nan 0.000 0.447 47 T N -0.439 113.960 114.554 -0.259 0.000 2.993 47 T HA 0.409 4.759 4.350 -0.000 0.000 0.312 47 T C -0.931 173.598 174.700 -0.285 0.000 1.115 47 T CA -0.684 61.294 62.100 -0.204 0.000 1.027 47 T CB 0.781 69.603 68.868 -0.078 0.000 1.116 47 T HN 0.053 nan 8.240 nan 0.000 0.464 48 Y N 2.169 122.487 120.300 0.032 0.000 2.500 48 Y HA 0.502 5.052 4.550 -0.000 0.000 0.270 48 Y C 1.599 177.523 175.900 0.039 0.000 1.134 48 Y CA 0.634 58.754 58.100 0.032 0.000 1.293 48 Y CB 0.621 39.100 38.460 0.033 0.000 1.063 48 Y HN 0.882 nan 8.280 nan 0.000 0.534 49 G N -0.872 108.018 108.800 0.149 0.000 2.336 49 G HA2 0.124 4.083 3.960 -0.000 0.000 0.286 49 G HA3 0.124 4.083 3.960 -0.000 0.000 0.286 49 G C -0.744 174.217 174.900 0.102 0.000 1.269 49 G CA -0.763 44.409 45.100 0.119 0.000 0.873 49 G HN -0.015 nan 8.290 nan 0.000 0.494 50 Q N -0.565 119.297 119.800 0.104 0.000 2.188 50 Q HA 0.316 4.656 4.340 -0.000 0.000 0.212 50 Q C -0.089 175.960 176.000 0.082 0.000 0.846 50 Q CA -0.346 55.501 55.803 0.072 0.000 0.989 50 Q CB 0.922 29.690 28.738 0.050 0.000 1.114 50 Q HN 0.347 nan 8.270 nan 0.000 0.488 51 F N 2.304 122.272 119.950 0.031 0.000 2.412 51 F HA 0.357 4.884 4.527 -0.000 0.000 0.348 51 F C 0.017 175.832 175.800 0.026 0.000 1.102 51 F CA -0.034 57.982 58.000 0.026 0.000 1.196 51 F CB 0.818 39.834 39.000 0.027 0.000 1.144 51 F HN -0.021 nan 8.300 nan 0.000 0.541 52 S N 3.329 118.379 115.700 -1.084 0.000 2.580 52 S HA 0.376 4.845 4.470 -0.000 0.000 0.281 52 S C -1.728 172.481 174.600 -0.653 0.000 1.129 52 S CA -1.294 56.498 58.200 -0.680 0.000 0.862 52 S CB 0.704 63.736 63.200 -0.280 0.000 1.090 52 S HN 0.763 nan 8.310 nan 0.000 0.451 53 N N 0.088 118.570 118.700 -0.363 0.000 2.456 53 N HA 0.756 5.496 4.740 -0.000 0.000 0.296 53 N C -1.453 173.979 175.510 -0.129 0.000 1.102 53 N CA -0.677 52.253 53.050 -0.201 0.000 0.924 53 N CB 1.397 39.832 38.487 -0.087 0.000 1.186 53 N HN 0.579 nan 8.380 nan 0.000 0.492 54 L N 2.112 123.279 121.223 -0.094 0.000 2.381 54 L HA 0.539 4.879 4.340 -0.000 0.000 0.268 54 L C -1.591 175.253 176.870 -0.043 0.000 0.997 54 L CA -0.801 53.999 54.840 -0.067 0.000 0.818 54 L CB 1.697 43.714 42.059 -0.069 0.000 1.310 54 L HN 0.417 nan 8.230 nan 0.000 0.416 55 L N 3.774 124.976 121.223 -0.034 0.000 2.272 55 L HA 0.669 5.009 4.340 -0.000 0.000 0.289 55 L C -0.196 176.660 176.870 -0.024 0.000 1.032 55 L CA 0.411 55.236 54.840 -0.025 0.000 0.810 55 L CB 1.275 43.322 42.059 -0.019 0.000 1.205 55 L HN 0.695 nan 8.230 nan 0.000 0.422 56 S N 3.143 118.829 115.700 -0.024 0.000 2.648 56 S HA 0.791 5.261 4.470 -0.000 0.000 0.305 56 S C 0.761 175.345 174.600 -0.026 0.000 1.094 56 S CA 0.049 58.235 58.200 -0.023 0.000 0.983 56 S CB 1.582 64.768 63.200 -0.023 0.000 1.101 56 S HN 1.722 nan 8.310 nan 0.000 0.514 57 G N 0.752 109.535 108.800 -0.029 0.000 2.155 57 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.257 57 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.257 57 G C 1.127 176.006 174.900 -0.035 0.000 0.983 57 G CA 0.716 45.792 45.100 -0.040 0.000 0.676 57 G HN 1.664 nan 8.290 nan 0.000 0.528 58 A N -1.165 121.640 122.820 -0.025 0.000 1.923 58 A HA 0.062 4.382 4.320 -0.000 0.000 0.222 58 A C 2.329 179.902 177.584 -0.018 0.000 1.258 58 A CA 3.071 55.096 52.037 -0.019 0.000 0.670 58 A CB -0.624 18.368 19.000 -0.014 0.000 0.834 58 A HN 1.645 nan 8.150 nan 0.000 0.470 59 V N -1.554 118.350 119.914 -0.017 0.000 5.209 59 V HA 0.359 4.479 4.120 -0.000 0.000 0.273 59 V C 0.725 176.806 176.094 -0.022 0.000 1.376 59 V CA 0.287 62.579 62.300 -0.013 0.000 0.689 59 V CB 1.118 32.938 31.823 -0.004 0.000 1.297 59 V HN 0.838 nan 8.190 nan 0.000 0.391 60 N N -1.704 116.987 118.700 -0.014 0.000 3.621 60 N HA 0.530 5.270 4.740 -0.000 0.000 0.345 60 N C -1.125 174.395 175.510 0.017 0.000 1.646 60 N CA -0.202 52.839 53.050 -0.015 0.000 0.731 60 N CB 1.639 40.120 38.487 -0.010 0.000 2.435 60 N HN 1.357 nan 8.380 nan 0.000 0.613 61 A N 0.294 123.138 122.820 0.040 0.000 2.389 61 A HA 0.165 4.484 4.320 -0.000 0.000 0.668 61 A C -0.528 177.182 177.584 0.210 0.000 0.196 61 A CA 0.601 52.693 52.037 0.092 0.000 0.132 61 A CB -2.076 16.971 19.000 0.078 0.000 3.869 61 A HN 1.891 nan 8.150 nan 0.000 0.534 62 F N 0.240 120.189 119.950 -0.003 0.000 2.179 62 F HA 0.443 4.970 4.527 -0.000 0.000 0.396 62 F C -0.306 175.492 175.800 -0.002 0.000 1.300 62 F CA 1.166 59.164 58.000 -0.003 0.000 1.206 62 F CB -0.944 38.055 39.000 -0.003 0.000 3.748 62 F HN 3.129 nan 8.300 nan 0.000 0.417 63 S N 3.496 119.328 115.700 0.220 0.000 2.606 63 S HA 0.285 4.755 4.470 -0.000 0.000 0.274 63 S C -1.055 173.645 174.600 0.166 0.000 1.092 63 S CA -0.508 57.720 58.200 0.046 0.000 1.013 63 S CB 0.677 63.828 63.200 -0.081 0.000 1.223 63 S HN 1.270 nan 8.310 nan 0.000 0.464 64 N N 2.019 120.768 118.700 0.082 0.000 3.193 64 N HA 0.306 5.046 4.740 -0.000 0.000 0.312 64 N C -0.210 175.324 175.510 0.040 0.000 1.261 64 N CA 0.030 53.115 53.050 0.058 0.000 1.208 64 N CB -0.976 37.534 38.487 0.038 0.000 1.471 64 N HN 0.674 nan 8.380 nan 0.000 0.548 65 M N -0.620 119.016 119.600 0.059 0.000 2.464 65 M HA 0.382 4.861 4.480 -0.000 0.000 0.308 65 M C -0.686 175.638 176.300 0.040 0.000 1.127 65 M CA -0.541 54.785 55.300 0.044 0.000 0.913 65 M CB 2.178 34.804 32.600 0.045 0.000 1.689 65 M HN -0.113 nan 8.290 nan 0.000 0.445 66 L N 1.514 122.754 121.223 0.028 0.000 3.225 66 L HA -0.076 4.264 4.340 -0.000 0.000 0.441 66 L C -1.709 175.170 176.870 0.014 0.000 0.824 66 L CA 0.669 55.521 54.840 0.019 0.000 1.974 66 L CB -2.409 39.662 42.059 0.019 0.000 1.495 66 L HN 0.860 nan 8.230 nan 0.000 0.492 67 P HA 0.030 nan 4.420 nan 0.000 0.230 67 P C 0.988 178.292 177.300 0.007 0.000 1.168 67 P CA 0.152 63.258 63.100 0.011 0.000 0.793 67 P CB 0.617 32.324 31.700 0.011 0.000 0.851 68 L N 1.344 122.572 121.223 0.007 0.000 2.534 68 L HA 0.042 4.382 4.340 -0.000 0.000 0.271 68 L C 0.224 177.096 176.870 0.004 0.000 1.178 68 L CA -0.597 54.245 54.840 0.004 0.000 0.907 68 L CB 0.086 42.148 42.059 0.004 0.000 1.164 68 L HN -0.140 nan 8.230 nan 0.000 0.482 69 L N 5.292 126.516 121.223 0.002 0.000 2.559 69 L HA 0.066 4.406 4.340 -0.000 0.000 0.282 69 L C 0.676 177.547 176.870 0.002 0.000 1.232 69 L CA 0.782 55.623 54.840 0.002 0.000 0.885 69 L CB 0.658 42.718 42.059 0.001 0.000 1.131 69 L HN 0.761 nan 8.230 nan 0.000 0.498 70 A N 0.000 122.821 122.820 0.002 0.000 2.254 70 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 70 A CA 0.000 52.038 52.037 0.003 0.000 0.836 70 A CB 0.000 19.002 19.000 0.003 0.000 0.831 70 A HN 0.000 nan 8.150 nan 0.000 0.486