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 1ar8_1_4 DATA FIRST_RESID 2 DATA SEQUENCE GAQVSSQKVG AHEXXXXXXX XSTINYTTIN YYRDSASNAA SKQDFSQDPS DATA SEQUENCE KFTEPIKDVL IKTAPMLN 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.878 174.900 -0.037 0.000 0.946 2 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 3 A N 0.377 123.177 122.820 -0.034 0.000 2.462 3 A HA 0.634 4.954 4.320 -0.000 0.000 0.243 3 A C 0.207 177.753 177.584 -0.063 0.000 1.076 3 A CA 0.294 52.303 52.037 -0.048 0.000 0.773 3 A CB 0.783 19.762 19.000 -0.034 0.000 1.010 3 A HN 0.584 nan 8.150 nan 0.000 0.493 4 Q N 1.721 121.468 119.800 -0.088 0.000 2.333 4 Q HA 0.557 4.897 4.340 -0.000 0.000 0.268 4 Q C -1.679 174.220 176.000 -0.168 0.000 1.007 4 Q CA -0.328 55.410 55.803 -0.109 0.000 0.810 4 Q CB 1.561 30.237 28.738 -0.103 0.000 1.264 4 Q HN 0.453 nan 8.270 nan 0.000 0.452 5 V N 3.840 123.658 119.914 -0.160 0.000 2.398 5 V HA 0.725 4.845 4.120 -0.000 0.000 0.286 5 V C -0.527 175.416 176.094 -0.252 0.000 1.026 5 V CA -0.345 61.829 62.300 -0.209 0.000 0.868 5 V CB 1.511 33.263 31.823 -0.120 0.000 0.982 5 V HN 0.941 nan 8.190 nan 0.000 0.443 6 S N 2.216 117.656 115.700 -0.433 0.000 2.667 6 S HA 0.690 5.159 4.470 -0.000 0.000 0.292 6 S C -0.348 174.155 174.600 -0.161 0.000 1.126 6 S CA -0.793 57.213 58.200 -0.322 0.000 0.881 6 S CB 2.096 65.065 63.200 -0.386 0.000 1.132 6 S HN 0.887 nan 8.310 nan 0.000 0.492 7 S N 0.783 116.497 115.700 0.024 0.000 2.525 7 S HA 0.481 4.951 4.470 -0.000 0.000 0.290 7 S C -0.754 173.981 174.600 0.226 0.000 1.152 7 S CA -0.911 57.365 58.200 0.128 0.000 1.072 7 S CB 0.494 63.736 63.200 0.070 0.000 1.027 7 S HN 0.636 nan 8.310 nan 0.000 0.500 8 Q N 1.551 121.480 119.800 0.215 0.000 2.288 8 Q HA 0.246 4.586 4.340 -0.000 0.000 0.254 8 Q C -0.360 175.672 176.000 0.055 0.000 0.932 8 Q CA -0.429 55.438 55.803 0.106 0.000 0.902 8 Q CB 0.909 29.668 28.738 0.036 0.000 1.203 8 Q HN 0.729 nan 8.270 nan 0.000 0.415 9 K N 2.801 123.214 120.400 0.021 0.000 2.167 9 K HA 0.118 4.438 4.320 -0.000 0.000 0.275 9 K C -0.849 175.748 176.600 -0.004 0.000 1.103 9 K CA -0.263 56.033 56.287 0.015 0.000 0.963 9 K CB 0.101 32.601 32.500 0.001 0.000 1.243 9 K HN 0.400 nan 8.250 nan 0.000 0.407 10 V N 4.876 124.799 119.914 0.014 0.000 2.493 10 V HA -0.037 4.083 4.120 -0.000 0.000 0.292 10 V C 1.533 177.542 176.094 -0.141 0.000 1.016 10 V CA 0.624 62.895 62.300 -0.049 0.000 1.097 10 V CB 0.579 32.408 31.823 0.010 0.000 0.947 10 V HN 1.010 nan 8.190 nan 0.000 0.479 11 G N 4.211 112.896 108.800 -0.192 0.000 2.586 11 G HA2 0.311 4.271 3.960 -0.000 0.000 0.199 11 G HA3 0.311 4.271 3.960 -0.000 0.000 0.199 11 G C 0.537 175.204 174.900 -0.387 0.000 1.614 11 G CA 0.314 45.296 45.100 -0.196 0.000 0.921 11 G HN 1.017 nan 8.290 nan 0.000 0.428 12 A N 0.701 123.344 122.820 -0.295 0.000 2.302 12 A HA 0.509 4.829 4.320 -0.000 0.000 0.295 12 A C -0.106 177.272 177.584 -0.343 0.000 1.235 12 A CA -0.490 51.386 52.037 -0.270 0.000 0.876 12 A CB -0.313 18.624 19.000 -0.104 0.000 1.133 12 A HN 0.539 nan 8.150 nan 0.000 0.533 13 H N 1.761 120.829 119.070 -0.002 0.000 2.652 13 H HA 0.097 4.653 4.556 -0.000 0.000 0.349 13 H C 0.581 175.909 175.328 -0.000 0.000 1.099 13 H CA 0.090 56.138 56.048 -0.001 0.000 1.417 13 H CB 0.919 30.681 29.762 0.001 0.000 1.457 13 H HN 0.911 nan 8.280 nan 0.000 0.568 24 T N 1.841 116.414 114.554 0.033 0.000 2.946 24 T HA 0.362 4.712 4.350 -0.000 0.000 0.312 24 T C 0.021 174.751 174.700 0.049 0.000 1.066 24 T CA 0.090 62.216 62.100 0.043 0.000 1.138 24 T CB -0.770 68.120 68.868 0.036 0.000 1.014 24 T HN 0.501 nan 8.240 nan 0.000 0.544 25 I N 5.324 125.931 120.570 0.062 0.000 2.412 25 I HA 0.411 4.581 4.170 -0.000 0.000 0.296 25 I C 0.553 176.724 176.117 0.090 0.000 0.987 25 I CA -1.010 60.330 61.300 0.067 0.000 1.180 25 I CB 1.460 39.499 38.000 0.064 0.000 1.340 25 I HN 0.589 nan 8.210 nan 0.000 0.455 26 N N 4.353 123.105 118.700 0.087 0.000 2.432 26 N HA 0.513 5.253 4.740 -0.000 0.000 0.292 26 N C -1.230 174.389 175.510 0.180 0.000 1.193 26 N CA -0.452 52.660 53.050 0.105 0.000 0.878 26 N CB 2.287 40.786 38.487 0.020 0.000 1.252 26 N HN 0.502 nan 8.380 nan 0.000 0.520 27 Y N -2.244 118.055 120.300 -0.000 0.000 2.605 27 Y HA 0.685 5.235 4.550 -0.000 0.000 0.343 27 Y C -0.745 175.154 175.900 -0.002 0.000 1.036 27 Y CA -0.888 57.212 58.100 -0.000 0.000 1.065 27 Y CB 0.834 39.292 38.460 -0.003 0.000 1.288 27 Y HN 0.189 nan 8.280 nan 0.000 0.481 28 T N 1.687 116.251 114.554 0.016 0.000 2.841 28 T HA 0.631 4.981 4.350 -0.000 0.000 0.283 28 T C -0.989 173.698 174.700 -0.021 0.000 1.000 28 T CA -0.643 61.413 62.100 -0.075 0.000 0.977 28 T CB 1.469 70.328 68.868 -0.015 0.000 0.979 28 T HN 0.753 nan 8.240 nan 0.000 0.446 29 T N 3.088 117.587 114.554 -0.092 0.000 2.861 29 T HA 0.691 5.041 4.350 -0.000 0.000 0.287 29 T C -0.626 174.005 174.700 -0.115 0.000 1.003 29 T CA -0.512 61.548 62.100 -0.067 0.000 0.977 29 T CB 0.925 69.755 68.868 -0.064 0.000 0.996 29 T HN 0.428 nan 8.240 nan 0.000 0.448 30 I N 2.730 123.183 120.570 -0.196 0.000 2.499 30 I HA 0.325 4.495 4.170 -0.000 0.000 0.288 30 I C -0.273 175.465 176.117 -0.632 0.000 1.048 30 I CA -0.743 60.379 61.300 -0.296 0.000 1.062 30 I CB 2.003 39.904 38.000 -0.165 0.000 1.238 30 I HN 0.558 nan 8.210 nan 0.000 0.426 31 N N 4.825 123.280 118.700 -0.408 0.000 2.444 31 N HA 0.195 4.935 4.740 -0.000 0.000 0.271 31 N C -0.403 174.904 175.510 -0.338 0.000 1.069 31 N CA -0.352 52.472 53.050 -0.377 0.000 0.965 31 N CB 1.061 39.467 38.487 -0.135 0.000 1.092 31 N HN 0.496 nan 8.380 nan 0.000 0.476 32 Y N 0.860 121.105 120.300 -0.092 0.000 2.497 32 Y HA 0.159 4.709 4.550 -0.000 0.000 0.265 32 Y C -0.257 175.394 175.900 -0.415 0.000 1.111 32 Y CA -0.077 57.836 58.100 -0.312 0.000 1.288 32 Y CB -0.055 38.085 38.460 -0.534 0.000 1.082 32 Y HN 0.485 nan 8.280 nan 0.000 0.536 33 Y N -0.518 119.854 120.300 0.120 0.000 2.487 33 Y HA 0.392 4.942 4.550 -0.000 0.000 0.337 33 Y C 1.542 177.466 175.900 0.040 0.000 1.076 33 Y CA -1.605 56.542 58.100 0.079 0.000 1.115 33 Y CB 1.172 39.675 38.460 0.072 0.000 1.235 33 Y HN -0.271 nan 8.280 nan 0.000 0.468 34 R N 0.456 121.074 120.500 0.198 0.000 2.090 34 R HA -0.047 4.293 4.340 -0.000 0.000 0.228 34 R C -0.626 175.730 176.300 0.093 0.000 1.110 34 R CA 0.980 57.147 56.100 0.111 0.000 0.973 34 R CB 0.037 30.389 30.300 0.087 0.000 0.869 34 R HN 0.697 nan 8.270 nan 0.000 0.440 35 D N 0.809 121.270 120.400 0.102 0.000 2.343 35 D HA -0.022 4.617 4.640 -0.000 0.000 0.255 35 D C 0.807 177.138 176.300 0.051 0.000 1.187 35 D CA 0.306 54.340 54.000 0.057 0.000 0.875 35 D CB 1.842 42.660 40.800 0.029 0.000 1.136 35 D HN 0.286 nan 8.370 nan 0.000 0.469 36 S N 1.747 117.468 115.700 0.035 0.000 2.442 36 S HA -0.173 4.297 4.470 -0.000 0.000 0.236 36 S C 1.883 176.495 174.600 0.019 0.000 1.007 36 S CA 0.671 58.889 58.200 0.030 0.000 0.965 36 S CB -0.053 63.161 63.200 0.023 0.000 0.773 36 S HN 0.535 nan 8.310 nan 0.000 0.504 37 A N 1.600 124.424 122.820 0.007 0.000 2.019 37 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 37 A C 2.365 179.934 177.584 -0.025 0.000 1.164 37 A CA 1.620 53.652 52.037 -0.008 0.000 0.644 37 A CB -0.961 18.029 19.000 -0.017 0.000 0.805 37 A HN 0.546 nan 8.150 nan 0.000 0.449 38 S N 0.529 116.209 115.700 -0.033 0.000 2.453 38 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 38 S C 0.597 175.205 174.600 0.014 0.000 1.005 38 S CA -0.061 58.093 58.200 -0.078 0.000 0.949 38 S CB -0.364 62.736 63.200 -0.167 0.000 0.774 38 S HN 0.654 nan 8.310 nan 0.000 0.510 39 N N 2.348 121.074 118.700 0.043 0.000 2.407 39 N HA 0.272 5.012 4.740 -0.000 0.000 0.250 39 N C 0.073 175.603 175.510 0.034 0.000 1.236 39 N CA 0.177 53.255 53.050 0.046 0.000 0.879 39 N CB 0.254 38.759 38.487 0.030 0.000 1.088 39 N HN 0.274 nan 8.380 nan 0.000 0.450 40 A N 1.050 123.893 122.820 0.038 0.000 2.346 40 A HA 0.531 4.851 4.320 -0.000 0.000 0.255 40 A C 0.244 177.845 177.584 0.028 0.000 1.113 40 A CA -0.232 51.825 52.037 0.035 0.000 0.798 40 A CB -0.095 18.930 19.000 0.043 0.000 1.073 40 A HN 0.723 nan 8.150 nan 0.000 0.502 41 A N 0.156 122.991 122.820 0.024 0.000 2.320 41 A HA 0.471 4.791 4.320 -0.000 0.000 0.287 41 A C 1.379 178.980 177.584 0.030 0.000 1.181 41 A CA 0.350 52.400 52.037 0.022 0.000 0.831 41 A CB 0.078 19.085 19.000 0.012 0.000 1.102 41 A HN 1.820 nan 8.150 nan 0.000 0.513 42 S N 2.411 118.132 115.700 0.035 0.000 2.419 42 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 42 S C 1.047 175.671 174.600 0.040 0.000 1.016 42 S CA 1.465 59.697 58.200 0.052 0.000 0.974 42 S CB -0.345 62.882 63.200 0.045 0.000 0.786 42 S HN 0.761 nan 8.310 nan 0.000 0.492 43 K N -0.302 120.103 120.400 0.008 0.000 3.445 43 K HA -0.214 4.106 4.320 -0.000 0.000 0.316 43 K C -0.343 176.226 176.600 -0.052 0.000 1.278 43 K CA 1.400 57.675 56.287 -0.019 0.000 0.976 43 K CB -2.236 30.249 32.500 -0.025 0.000 1.238 43 K HN 0.722 nan 8.250 nan 0.000 0.430 44 Q N 1.894 121.663 119.800 -0.053 0.000 3.184 44 Q HA 0.078 4.418 4.340 -0.000 0.000 0.288 44 Q C -0.383 175.452 176.000 -0.275 0.000 1.412 44 Q CA 0.090 55.811 55.803 -0.138 0.000 0.991 44 Q CB 0.311 29.008 28.738 -0.068 0.000 1.688 44 Q HN 0.105 nan 8.270 nan 0.000 0.554 45 D N 0.442 120.669 120.400 -0.289 0.000 2.229 45 D HA 0.290 4.930 4.640 -0.000 0.000 0.249 45 D C -0.346 175.646 176.300 -0.513 0.000 1.027 45 D CA -0.256 53.572 54.000 -0.288 0.000 0.923 45 D CB 1.064 41.808 40.800 -0.094 0.000 1.174 45 D HN 0.108 nan 8.370 nan 0.000 0.443 46 F N 0.276 120.237 119.950 0.019 0.000 2.425 46 F HA 0.250 4.777 4.527 -0.000 0.000 0.331 46 F C 1.081 176.894 175.800 0.021 0.000 1.085 46 F CA -0.419 57.592 58.000 0.019 0.000 1.028 46 F CB 1.402 40.411 39.000 0.016 0.000 1.177 46 F HN -0.017 nan 8.300 nan 0.000 0.487 47 S N 1.190 117.007 115.700 0.194 0.000 2.617 47 S HA 0.493 4.963 4.470 -0.000 0.000 0.283 47 S C -0.567 174.112 174.600 0.131 0.000 1.189 47 S CA -0.852 57.423 58.200 0.126 0.000 1.036 47 S CB 1.507 64.757 63.200 0.083 0.000 1.014 47 S HN 0.635 nan 8.310 nan 0.000 0.522 48 Q N 0.812 120.673 119.800 0.100 0.000 2.496 48 Q HA 0.591 4.931 4.340 -0.000 0.000 0.286 48 Q C -1.497 174.541 176.000 0.064 0.000 1.103 48 Q CA -0.977 54.871 55.803 0.076 0.000 0.813 48 Q CB 1.213 29.992 28.738 0.067 0.000 1.444 48 Q HN 0.580 nan 8.270 nan 0.000 0.443 49 D N 0.243 120.667 120.400 0.040 0.000 2.225 49 D HA 0.293 4.933 4.640 -0.000 0.000 0.249 49 D C -1.711 174.611 176.300 0.036 0.000 1.052 49 D CA -1.940 52.082 54.000 0.037 0.000 0.909 49 D CB 1.422 42.233 40.800 0.019 0.000 1.186 49 D HN 0.352 nan 8.370 nan 0.000 0.431 50 P HA -0.002 nan 4.420 nan 0.000 0.237 50 P C 1.061 178.389 177.300 0.046 0.000 1.178 50 P CA 0.186 63.364 63.100 0.131 0.000 0.766 50 P CB 0.153 31.948 31.700 0.159 0.000 0.876 51 S N 1.797 117.491 115.700 -0.011 0.000 2.429 51 S HA -0.295 4.175 4.470 -0.000 0.000 0.251 51 S C 1.789 176.325 174.600 -0.107 0.000 1.104 51 S CA 2.457 60.631 58.200 -0.044 0.000 1.130 51 S CB -0.861 62.306 63.200 -0.054 0.000 1.000 51 S HN 0.543 nan 8.310 nan 0.000 0.449 52 K N 0.186 120.430 120.400 -0.260 0.000 2.280 52 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 52 K C 1.281 177.634 176.600 -0.411 0.000 1.047 52 K CA 1.625 57.676 56.287 -0.395 0.000 0.942 52 K CB -0.324 31.811 32.500 -0.608 0.000 0.739 52 K HN 0.406 nan 8.250 nan 0.000 0.457 53 F N 1.430 121.383 119.950 0.006 0.000 2.453 53 F HA 0.078 4.605 4.527 -0.000 0.000 0.284 53 F C 2.664 178.467 175.800 0.005 0.000 1.065 53 F CA 0.923 58.926 58.000 0.005 0.000 1.411 53 F CB -0.648 38.355 39.000 0.006 0.000 1.131 53 F HN 0.129 nan 8.300 nan 0.000 0.582 54 T N -2.008 112.655 114.554 0.181 0.000 3.014 54 T HA 0.030 4.380 4.350 -0.000 0.000 0.263 54 T C 0.669 175.404 174.700 0.058 0.000 1.078 54 T CA 0.850 63.014 62.100 0.107 0.000 1.135 54 T CB -0.294 68.626 68.868 0.087 0.000 0.895 54 T HN 0.260 nan 8.240 nan 0.000 0.480 55 E N 1.650 121.870 120.200 0.033 0.000 4.129 55 E HA 0.213 4.563 4.350 -0.000 0.000 0.222 55 E C -2.529 174.069 176.600 -0.003 0.000 1.179 55 E CA -1.533 54.876 56.400 0.013 0.000 1.334 55 E CB 1.372 31.076 29.700 0.006 0.000 1.202 55 E HN 0.332 nan 8.360 nan 0.000 0.428 56 P HA 0.030 nan 4.420 nan 0.000 0.259 56 P C 0.097 177.392 177.300 -0.008 0.000 1.480 56 P CA 0.152 63.244 63.100 -0.013 0.000 0.842 56 P CB -0.741 30.960 31.700 0.003 0.000 1.513 57 I N -3.686 116.881 120.570 -0.005 0.000 2.472 57 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 57 I C 1.636 177.748 176.117 -0.007 0.000 1.016 57 I CA -0.863 60.436 61.300 -0.003 0.000 1.348 57 I CB 1.269 39.269 38.000 0.001 0.000 1.417 57 I HN -0.296 nan 8.210 nan 0.000 0.521 58 K N 2.527 122.923 120.400 -0.006 0.000 2.032 58 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 58 K C 0.143 176.739 176.600 -0.007 0.000 1.048 58 K CA 1.487 57.769 56.287 -0.008 0.000 0.927 58 K CB 0.089 32.585 32.500 -0.005 0.000 0.712 58 K HN 0.739 nan 8.250 nan 0.000 0.441 59 D N 1.522 121.919 120.400 -0.005 0.000 2.380 59 D HA 0.058 4.698 4.640 -0.000 0.000 0.230 59 D C -0.716 175.582 176.300 -0.004 0.000 1.154 59 D CA -0.103 53.895 54.000 -0.004 0.000 0.859 59 D CB 1.300 42.099 40.800 -0.003 0.000 1.045 59 D HN -0.120 nan 8.370 nan 0.000 0.495 60 V N 2.950 122.861 119.914 -0.006 0.000 2.963 60 V HA -0.213 3.907 4.120 -0.000 0.000 0.282 60 V C 0.334 176.426 176.094 -0.003 0.000 1.426 60 V CA 0.791 63.088 62.300 -0.005 0.000 1.447 60 V CB -0.169 31.650 31.823 -0.006 0.000 0.849 60 V HN 0.345 nan 8.190 nan 0.000 0.500 61 L N 6.649 127.871 121.223 -0.001 0.000 2.295 61 L HA 0.728 5.068 4.340 -0.000 0.000 0.285 61 L C -0.455 176.416 176.870 0.002 0.000 1.035 61 L CA -0.107 54.733 54.840 0.001 0.000 0.806 61 L CB 1.250 43.311 42.059 0.003 0.000 1.214 61 L HN 0.383 nan 8.230 nan 0.000 0.426 62 I N 4.767 125.338 120.570 0.002 0.000 2.297 62 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 62 I C 1.423 177.542 176.117 0.003 0.000 1.033 62 I CA -0.144 61.157 61.300 0.002 0.000 1.253 62 I CB 1.335 39.336 38.000 0.002 0.000 1.396 62 I HN 0.862 nan 8.210 nan 0.000 0.476 63 K N 3.373 123.776 120.400 0.004 0.000 2.281 63 K HA -0.195 4.125 4.320 -0.000 0.000 0.203 63 K C 1.236 177.839 176.600 0.005 0.000 1.046 63 K CA 2.007 58.297 56.287 0.005 0.000 0.938 63 K CB -0.324 32.179 32.500 0.006 0.000 0.737 63 K HN 0.707 nan 8.250 nan 0.000 0.458 64 T N -2.199 112.357 114.554 0.004 0.000 3.088 64 T HA 0.296 4.646 4.350 -0.000 0.000 0.259 64 T C 0.908 175.610 174.700 0.003 0.000 1.122 64 T CA 0.005 62.107 62.100 0.004 0.000 1.095 64 T CB 0.109 68.979 68.868 0.003 0.000 0.930 64 T HN 0.345 nan 8.240 nan 0.000 0.508 65 A N 2.492 125.314 122.820 0.003 0.000 2.264 65 A HA 0.672 4.992 4.320 -0.000 0.000 0.304 65 A C -2.406 175.180 177.584 0.003 0.000 1.100 65 A CA -2.023 50.016 52.037 0.003 0.000 0.839 65 A CB -0.029 18.972 19.000 0.002 0.000 1.121 65 A HN 0.236 nan 8.150 nan 0.000 0.496 66 P HA 0.038 nan 4.420 nan 0.000 0.261 66 P C 0.622 177.923 177.300 0.003 0.000 1.203 66 P CA 0.026 63.128 63.100 0.003 0.000 0.767 66 P CB 0.257 31.958 31.700 0.002 0.000 0.785 67 M N 4.651 124.253 119.600 0.004 0.000 2.143 67 M HA -0.129 4.351 4.480 -0.000 0.000 0.258 67 M C 0.159 176.461 176.300 0.004 0.000 1.071 67 M CA 1.882 57.184 55.300 0.004 0.000 1.088 67 M CB -0.330 32.273 32.600 0.005 0.000 1.360 67 M HN 0.269 nan 8.290 nan 0.000 0.404 68 L N 1.038 122.263 121.223 0.003 0.000 2.319 68 L HA 0.406 4.745 4.340 -0.000 0.000 0.281 68 L C -0.395 176.476 176.870 0.002 0.000 1.005 68 L CA -0.420 54.422 54.840 0.003 0.000 0.828 68 L CB 1.089 43.150 42.059 0.003 0.000 1.227 68 L HN 0.326 nan 8.230 nan 0.000 0.415 69 N N 0.000 118.701 118.700 0.002 0.000 0.000 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 69 N CA 0.000 53.051 53.050 0.002 0.000 0.000 69 N CB 0.000 38.488 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000