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 1ar9_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 0.000 174.875 174.900 -0.042 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 3 A N 0.484 123.280 122.820 -0.040 0.000 2.409 3 A HA 0.675 4.995 4.320 -0.000 0.000 0.262 3 A C 0.185 177.727 177.584 -0.070 0.000 1.113 3 A CA -0.029 51.975 52.037 -0.055 0.000 0.790 3 A CB 0.907 19.882 19.000 -0.042 0.000 1.046 3 A HN 0.435 nan 8.150 nan 0.000 0.496 4 Q N 2.090 121.834 119.800 -0.095 0.000 2.290 4 Q HA 0.547 4.887 4.340 -0.000 0.000 0.259 4 Q C -1.478 174.416 176.000 -0.176 0.000 0.941 4 Q CA -0.220 55.515 55.803 -0.114 0.000 0.912 4 Q CB 1.461 30.135 28.738 -0.106 0.000 1.244 4 Q HN 0.450 nan 8.270 nan 0.000 0.441 5 V N 3.930 123.742 119.914 -0.170 0.000 2.378 5 V HA 0.619 4.739 4.120 -0.000 0.000 0.288 5 V C -0.621 175.324 176.094 -0.250 0.000 1.016 5 V CA -0.497 61.670 62.300 -0.221 0.000 0.840 5 V CB 1.381 33.127 31.823 -0.129 0.000 0.994 5 V HN 0.890 nan 8.190 nan 0.000 0.431 6 S N 2.369 117.806 115.700 -0.438 0.000 2.638 6 S HA 0.696 5.166 4.470 -0.000 0.000 0.302 6 S C -0.075 174.432 174.600 -0.154 0.000 1.096 6 S CA -0.750 57.266 58.200 -0.306 0.000 0.953 6 S CB 2.076 65.076 63.200 -0.332 0.000 1.107 6 S HN 0.881 nan 8.310 nan 0.000 0.503 7 S N 0.969 116.690 115.700 0.034 0.000 2.585 7 S HA 0.471 4.941 4.470 -0.000 0.000 0.277 7 S C -0.615 174.129 174.600 0.241 0.000 1.241 7 S CA -0.886 57.391 58.200 0.128 0.000 1.041 7 S CB 0.385 63.628 63.200 0.071 0.000 0.987 7 S HN 0.655 nan 8.310 nan 0.000 0.512 8 Q N 1.038 120.960 119.800 0.204 0.000 2.259 8 Q HA 0.294 4.634 4.340 -0.000 0.000 0.246 8 Q C -0.427 175.596 176.000 0.039 0.000 0.920 8 Q CA -0.505 55.352 55.803 0.091 0.000 0.895 8 Q CB 1.049 29.803 28.738 0.026 0.000 1.220 8 Q HN 0.660 nan 8.270 nan 0.000 0.439 9 K N 2.332 122.734 120.400 0.002 0.000 2.220 9 K HA 0.157 4.477 4.320 -0.000 0.000 0.283 9 K C -1.020 175.563 176.600 -0.030 0.000 1.098 9 K CA -0.243 56.043 56.287 -0.001 0.000 0.928 9 K CB 0.259 32.753 32.500 -0.010 0.000 1.214 9 K HN 0.383 nan 8.250 nan 0.000 0.442 10 V N 4.981 124.877 119.914 -0.030 0.000 2.446 10 V HA 0.027 4.147 4.120 -0.000 0.000 0.276 10 V C 1.439 177.396 176.094 -0.229 0.000 1.030 10 V CA 0.244 62.457 62.300 -0.145 0.000 1.033 10 V CB 0.783 32.493 31.823 -0.189 0.000 0.993 10 V HN 1.025 nan 8.190 nan 0.000 0.477 11 G N 4.261 112.932 108.800 -0.216 0.000 2.670 11 G HA2 0.226 4.186 3.960 -0.000 0.000 0.215 11 G HA3 0.226 4.186 3.960 -0.000 0.000 0.215 11 G C 0.650 175.417 174.900 -0.221 0.000 1.359 11 G CA 0.509 45.521 45.100 -0.147 0.000 0.897 11 G HN 0.936 nan 8.290 nan 0.000 0.552 12 A N 0.318 123.026 122.820 -0.187 0.000 2.363 12 A HA 0.586 4.906 4.320 -0.000 0.000 0.270 12 A C -0.356 177.072 177.584 -0.259 0.000 1.121 12 A CA -0.417 51.552 52.037 -0.114 0.000 0.800 12 A CB 0.023 18.998 19.000 -0.041 0.000 1.052 12 A HN 0.559 nan 8.150 nan 0.000 0.493 13 H N 1.085 120.154 119.070 -0.002 0.000 2.499 13 H HA 0.285 4.841 4.556 -0.000 0.000 0.340 13 H C -0.008 175.320 175.328 0.000 0.000 1.148 13 H CA -0.466 55.582 56.048 0.000 0.000 1.215 13 H CB 1.605 31.367 29.762 0.001 0.000 1.529 13 H HN 0.924 nan 8.280 nan 0.000 0.510 24 T N 1.320 115.897 114.554 0.038 0.000 2.814 24 T HA 0.517 4.867 4.350 -0.000 0.000 0.297 24 T C -0.173 174.554 174.700 0.046 0.000 0.956 24 T CA -0.497 61.629 62.100 0.044 0.000 1.123 24 T CB -0.867 68.022 68.868 0.035 0.000 0.902 24 T HN 0.475 nan 8.240 nan 0.000 0.528 25 I N 6.080 126.682 120.570 0.054 0.000 2.342 25 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 25 I C 0.574 176.742 176.117 0.084 0.000 1.010 25 I CA -0.884 60.450 61.300 0.056 0.000 1.308 25 I CB 0.854 38.881 38.000 0.045 0.000 1.400 25 I HN 0.570 nan 8.210 nan 0.000 0.488 26 N N 5.283 124.034 118.700 0.084 0.000 2.471 26 N HA 0.555 5.295 4.740 -0.000 0.000 0.288 26 N C -1.090 174.527 175.510 0.177 0.000 1.220 26 N CA -0.477 52.634 53.050 0.102 0.000 0.893 26 N CB 2.079 40.571 38.487 0.008 0.000 1.256 26 N HN 0.521 nan 8.380 nan 0.000 0.534 27 Y N -2.605 117.692 120.300 -0.005 0.000 2.581 27 Y HA 0.656 5.206 4.550 -0.000 0.000 0.345 27 Y C -0.863 175.034 175.900 -0.005 0.000 1.036 27 Y CA -0.942 57.155 58.100 -0.004 0.000 1.042 27 Y CB 0.689 39.145 38.460 -0.007 0.000 1.289 27 Y HN 0.218 nan 8.280 nan 0.000 0.471 28 T N 1.812 116.338 114.554 -0.046 0.000 2.855 28 T HA 0.687 5.037 4.350 -0.000 0.000 0.281 28 T C -1.009 173.663 174.700 -0.046 0.000 1.007 28 T CA -0.651 61.383 62.100 -0.110 0.000 1.009 28 T CB 1.430 70.278 68.868 -0.033 0.000 0.983 28 T HN 0.729 nan 8.240 nan 0.000 0.455 29 T N 2.844 117.336 114.554 -0.104 0.000 2.928 29 T HA 0.579 4.929 4.350 -0.000 0.000 0.296 29 T C -0.581 174.044 174.700 -0.126 0.000 1.000 29 T CA -0.498 61.557 62.100 -0.075 0.000 0.989 29 T CB 0.723 69.552 68.868 -0.063 0.000 1.005 29 T HN 0.435 nan 8.240 nan 0.000 0.442 30 I N 3.147 123.594 120.570 -0.205 0.000 2.418 30 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 30 I C -0.031 175.723 176.117 -0.605 0.000 1.008 30 I CA -0.812 60.309 61.300 -0.298 0.000 1.104 30 I CB 1.658 39.549 38.000 -0.181 0.000 1.264 30 I HN 0.562 nan 8.210 nan 0.000 0.438 31 N N 4.891 123.361 118.700 -0.383 0.000 2.470 31 N HA 0.133 4.873 4.740 -0.000 0.000 0.268 31 N C -0.304 175.012 175.510 -0.323 0.000 1.136 31 N CA -0.262 52.578 53.050 -0.350 0.000 0.961 31 N CB 0.869 39.285 38.487 -0.118 0.000 1.067 31 N HN 0.490 nan 8.380 nan 0.000 0.468 32 Y N 0.913 121.179 120.300 -0.057 0.000 2.500 32 Y HA 0.160 4.710 4.550 -0.000 0.000 0.270 32 Y C -0.366 175.293 175.900 -0.402 0.000 1.134 32 Y CA -0.071 57.861 58.100 -0.280 0.000 1.293 32 Y CB -0.089 38.082 38.460 -0.482 0.000 1.063 32 Y HN 0.488 nan 8.280 nan 0.000 0.534 33 Y N -1.062 119.304 120.300 0.110 0.000 2.524 33 Y HA 0.406 4.956 4.550 -0.000 0.000 0.344 33 Y C 1.407 177.330 175.900 0.039 0.000 1.012 33 Y CA -1.743 56.402 58.100 0.076 0.000 1.068 33 Y CB 1.232 39.735 38.460 0.071 0.000 1.249 33 Y HN -0.324 nan 8.280 nan 0.000 0.468 34 R N 0.372 120.994 120.500 0.204 0.000 2.115 34 R HA -0.056 4.284 4.340 -0.000 0.000 0.230 34 R C -0.689 175.668 176.300 0.095 0.000 1.111 34 R CA 1.071 57.240 56.100 0.114 0.000 0.976 34 R CB 0.039 30.392 30.300 0.087 0.000 0.870 34 R HN 0.705 nan 8.270 nan 0.000 0.445 35 D N 0.330 120.792 120.400 0.104 0.000 2.295 35 D HA -0.003 4.637 4.640 -0.000 0.000 0.248 35 D C 0.795 177.122 176.300 0.045 0.000 1.154 35 D CA 0.174 54.206 54.000 0.053 0.000 0.857 35 D CB 1.901 42.714 40.800 0.021 0.000 1.117 35 D HN 0.230 nan 8.370 nan 0.000 0.468 36 S N 1.754 117.474 115.700 0.032 0.000 2.440 36 S HA -0.194 4.276 4.470 -0.000 0.000 0.238 36 S C 1.945 176.554 174.600 0.014 0.000 1.010 36 S CA 0.732 58.948 58.200 0.027 0.000 0.972 36 S CB -0.100 63.113 63.200 0.021 0.000 0.774 36 S HN 0.549 nan 8.310 nan 0.000 0.501 37 A N 1.711 124.532 122.820 0.001 0.000 2.024 37 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 37 A C 2.370 179.931 177.584 -0.038 0.000 1.164 37 A CA 1.765 53.792 52.037 -0.016 0.000 0.643 37 A CB -1.025 17.960 19.000 -0.025 0.000 0.806 37 A HN 0.555 nan 8.150 nan 0.000 0.451 38 S N 0.483 116.149 115.700 -0.057 0.000 2.481 38 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 38 S C 0.578 175.171 174.600 -0.011 0.000 0.996 38 S CA -0.081 58.047 58.200 -0.120 0.000 0.942 38 S CB -0.360 62.669 63.200 -0.286 0.000 0.768 38 S HN 0.652 nan 8.310 nan 0.000 0.520 39 N N 2.282 121.000 118.700 0.031 0.000 2.441 39 N HA 0.326 5.066 4.740 -0.000 0.000 0.251 39 N C 0.104 175.634 175.510 0.033 0.000 1.242 39 N CA 0.123 53.200 53.050 0.045 0.000 0.898 39 N CB 0.243 38.748 38.487 0.029 0.000 1.100 39 N HN 0.249 nan 8.380 nan 0.000 0.443 40 A N 0.699 123.544 122.820 0.041 0.000 2.346 40 A HA 0.527 4.847 4.320 -0.000 0.000 0.255 40 A C 0.227 177.828 177.584 0.027 0.000 1.113 40 A CA -0.244 51.815 52.037 0.036 0.000 0.798 40 A CB -0.160 18.867 19.000 0.045 0.000 1.073 40 A HN 0.724 nan 8.150 nan 0.000 0.502 41 A N 0.203 123.037 122.820 0.022 0.000 2.362 41 A HA 0.471 4.791 4.320 -0.000 0.000 0.276 41 A C 1.389 178.989 177.584 0.027 0.000 1.153 41 A CA 0.280 52.328 52.037 0.019 0.000 0.813 41 A CB -0.043 18.962 19.000 0.009 0.000 1.081 41 A HN 1.812 nan 8.150 nan 0.000 0.507 42 S N 2.308 118.027 115.700 0.032 0.000 2.423 42 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 42 S C 0.919 175.540 174.600 0.035 0.000 1.014 42 S CA 1.113 59.343 58.200 0.049 0.000 0.965 42 S CB -0.278 62.948 63.200 0.044 0.000 0.785 42 S HN 0.762 nan 8.310 nan 0.000 0.495 43 K N 0.009 120.410 120.400 0.002 0.000 3.274 43 K HA -0.203 4.117 4.320 -0.000 0.000 0.305 43 K C -0.665 175.900 176.600 -0.058 0.000 1.225 43 K CA 1.206 57.477 56.287 -0.027 0.000 0.904 43 K CB -2.429 30.051 32.500 -0.033 0.000 1.227 43 K HN 0.748 nan 8.250 nan 0.000 0.453 44 Q N 1.603 121.367 119.800 -0.061 0.000 2.835 44 Q HA 0.140 4.480 4.340 -0.000 0.000 0.235 44 Q C -0.453 175.383 176.000 -0.273 0.000 1.313 44 Q CA -0.077 55.642 55.803 -0.140 0.000 1.053 44 Q CB 0.593 29.292 28.738 -0.065 0.000 1.443 44 Q HN 0.074 nan 8.270 nan 0.000 0.576 45 D N 0.683 120.887 120.400 -0.327 0.000 2.228 45 D HA 0.351 4.990 4.640 -0.000 0.000 0.247 45 D C -0.444 175.506 176.300 -0.583 0.000 0.995 45 D CA -0.310 53.494 54.000 -0.327 0.000 0.903 45 D CB 1.212 41.942 40.800 -0.117 0.000 1.205 45 D HN 0.124 nan 8.370 nan 0.000 0.459 46 F N 0.196 120.158 119.950 0.019 0.000 2.432 46 F HA 0.304 4.831 4.527 -0.000 0.000 0.329 46 F C 1.090 176.903 175.800 0.022 0.000 1.076 46 F CA -0.407 57.604 58.000 0.019 0.000 1.018 46 F CB 1.440 40.450 39.000 0.016 0.000 1.201 46 F HN -0.012 nan 8.300 nan 0.000 0.489 47 S N 0.645 116.472 115.700 0.211 0.000 2.651 47 S HA 0.570 5.040 4.470 -0.000 0.000 0.291 47 S C -0.736 173.945 174.600 0.136 0.000 1.141 47 S CA -0.818 57.462 58.200 0.133 0.000 1.027 47 S CB 1.609 64.862 63.200 0.088 0.000 1.043 47 S HN 0.620 nan 8.310 nan 0.000 0.530 48 Q N 0.589 120.450 119.800 0.102 0.000 2.495 48 Q HA 0.545 4.885 4.340 -0.000 0.000 0.287 48 Q C -1.648 174.391 176.000 0.064 0.000 1.078 48 Q CA -0.953 54.896 55.803 0.077 0.000 0.793 48 Q CB 1.193 29.972 28.738 0.068 0.000 1.459 48 Q HN 0.486 nan 8.270 nan 0.000 0.422 49 D N 0.989 121.412 120.400 0.039 0.000 2.345 49 D HA 0.182 4.821 4.640 -0.000 0.000 0.247 49 D C -1.592 174.728 176.300 0.034 0.000 1.108 49 D CA -1.817 52.203 54.000 0.032 0.000 0.894 49 D CB 1.219 42.027 40.800 0.012 0.000 1.203 49 D HN 0.353 nan 8.370 nan 0.000 0.430 50 P HA 0.008 nan 4.420 nan 0.000 0.241 50 P C 1.094 178.422 177.300 0.047 0.000 1.191 50 P CA 0.202 63.380 63.100 0.130 0.000 0.771 50 P CB 0.198 31.988 31.700 0.151 0.000 0.929 51 S N 1.582 117.270 115.700 -0.019 0.000 2.409 51 S HA -0.250 4.220 4.470 -0.000 0.000 0.237 51 S C 1.731 176.249 174.600 -0.136 0.000 1.060 51 S CA 2.089 60.256 58.200 -0.055 0.000 1.052 51 S CB -0.714 62.453 63.200 -0.054 0.000 0.871 51 S HN 0.526 nan 8.310 nan 0.000 0.465 52 K N 0.140 120.352 120.400 -0.313 0.000 2.280 52 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 52 K C 1.121 177.419 176.600 -0.503 0.000 1.047 52 K CA 1.485 57.491 56.287 -0.469 0.000 0.942 52 K CB -0.363 31.723 32.500 -0.691 0.000 0.739 52 K HN 0.399 nan 8.250 nan 0.000 0.457 53 F N 1.313 121.266 119.950 0.006 0.000 2.553 53 F HA 0.089 4.616 4.527 -0.000 0.000 0.282 53 F C 2.592 178.395 175.800 0.005 0.000 1.089 53 F CA 0.769 58.772 58.000 0.005 0.000 1.411 53 F CB -0.544 38.459 39.000 0.006 0.000 1.125 53 F HN 0.102 nan 8.300 nan 0.000 0.610 54 T N -2.283 112.372 114.554 0.169 0.000 3.035 54 T HA 0.070 4.420 4.350 -0.000 0.000 0.259 54 T C 0.802 175.533 174.700 0.052 0.000 1.078 54 T CA 0.772 62.933 62.100 0.101 0.000 1.132 54 T CB -0.219 68.701 68.868 0.087 0.000 0.900 54 T HN 0.218 nan 8.240 nan 0.000 0.480 55 E N 1.703 121.917 120.200 0.024 0.000 4.044 55 E HA 0.219 4.569 4.350 -0.000 0.000 0.216 55 E C -2.399 174.195 176.600 -0.010 0.000 1.104 55 E CA -1.514 54.890 56.400 0.006 0.000 1.383 55 E CB 1.269 30.969 29.700 -0.000 0.000 1.195 55 E HN 0.343 nan 8.360 nan 0.000 0.442 56 P HA -0.003 nan 4.420 nan 0.000 0.263 56 P C 0.180 177.473 177.300 -0.012 0.000 1.386 56 P CA 0.250 63.337 63.100 -0.021 0.000 0.797 56 P CB -0.766 30.931 31.700 -0.006 0.000 1.381 57 I N -3.618 116.947 120.570 -0.008 0.000 2.581 57 I HA 0.276 4.446 4.170 -0.000 0.000 0.288 57 I C 1.598 177.709 176.117 -0.010 0.000 1.047 57 I CA -0.799 60.498 61.300 -0.005 0.000 1.374 57 I CB 1.245 39.245 38.000 -0.001 0.000 1.423 57 I HN -0.286 nan 8.210 nan 0.000 0.549 58 K N 2.178 122.574 120.400 -0.008 0.000 2.025 58 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 58 K C 0.086 176.681 176.600 -0.008 0.000 1.049 58 K CA 1.210 57.492 56.287 -0.009 0.000 0.933 58 K CB 0.128 32.624 32.500 -0.007 0.000 0.714 58 K HN 0.733 nan 8.250 nan 0.000 0.438 59 D N 1.629 122.025 120.400 -0.006 0.000 2.347 59 D HA 0.064 4.704 4.640 -0.000 0.000 0.235 59 D C -0.679 175.618 176.300 -0.005 0.000 1.149 59 D CA -0.160 53.837 54.000 -0.005 0.000 0.850 59 D CB 1.499 42.297 40.800 -0.004 0.000 1.061 59 D HN -0.135 nan 8.370 nan 0.000 0.487 60 V N 2.983 122.893 119.914 -0.007 0.000 2.814 60 V HA -0.213 3.907 4.120 -0.000 0.000 0.298 60 V C 0.459 176.551 176.094 -0.004 0.000 1.195 60 V CA 0.540 62.837 62.300 -0.006 0.000 1.323 60 V CB -0.196 31.623 31.823 -0.007 0.000 0.842 60 V HN 0.343 nan 8.190 nan 0.000 0.494 61 L N 7.807 129.028 121.223 -0.002 0.000 2.281 61 L HA 0.580 4.920 4.340 -0.000 0.000 0.285 61 L C -0.280 176.591 176.870 0.001 0.000 1.074 61 L CA 0.256 55.096 54.840 0.000 0.000 0.817 61 L CB 0.693 42.753 42.059 0.002 0.000 1.168 61 L HN 0.452 nan 8.230 nan 0.000 0.434 62 I N 5.846 126.417 120.570 0.001 0.000 2.287 62 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 62 I C 1.312 177.430 176.117 0.003 0.000 1.069 62 I CA -0.229 61.072 61.300 0.002 0.000 1.237 62 I CB 1.050 39.050 38.000 0.001 0.000 1.418 62 I HN 0.823 nan 8.210 nan 0.000 0.481 63 K N 2.884 123.286 120.400 0.004 0.000 2.360 63 K HA -0.166 4.154 4.320 -0.000 0.000 0.201 63 K C 1.248 177.850 176.600 0.004 0.000 1.046 63 K CA 1.843 58.133 56.287 0.005 0.000 0.940 63 K CB -0.336 32.168 32.500 0.006 0.000 0.748 63 K HN 0.682 nan 8.250 nan 0.000 0.465 64 T N -2.308 112.248 114.554 0.004 0.000 3.067 64 T HA 0.303 4.653 4.350 -0.000 0.000 0.257 64 T C 0.939 175.640 174.700 0.003 0.000 1.105 64 T CA -0.052 62.050 62.100 0.003 0.000 1.104 64 T CB 0.126 68.995 68.868 0.003 0.000 0.925 64 T HN 0.329 nan 8.240 nan 0.000 0.498 65 A N 2.725 125.546 122.820 0.003 0.000 2.286 65 A HA 0.641 4.961 4.320 -0.000 0.000 0.286 65 A C -2.279 175.307 177.584 0.003 0.000 1.097 65 A CA -1.834 50.205 52.037 0.002 0.000 0.821 65 A CB -0.226 18.775 19.000 0.002 0.000 1.076 65 A HN 0.254 nan 8.150 nan 0.000 0.490 66 P HA 0.025 nan 4.420 nan 0.000 0.261 66 P C 0.492 177.793 177.300 0.003 0.000 1.183 66 P CA 0.152 63.253 63.100 0.003 0.000 0.761 66 P CB 0.273 31.974 31.700 0.002 0.000 0.785 67 M N 3.999 123.601 119.600 0.003 0.000 2.279 67 M HA -0.028 4.452 4.480 -0.000 0.000 0.264 67 M C 0.050 176.352 176.300 0.003 0.000 1.062 67 M CA 1.719 57.021 55.300 0.004 0.000 1.099 67 M CB -0.155 32.448 32.600 0.005 0.000 1.394 67 M HN 0.235 nan 8.290 nan 0.000 0.426 68 L N 1.054 122.278 121.223 0.003 0.000 2.319 68 L HA 0.446 4.786 4.340 -0.000 0.000 0.281 68 L C -0.474 176.397 176.870 0.002 0.000 1.005 68 L CA -0.445 54.397 54.840 0.002 0.000 0.828 68 L CB 1.290 43.351 42.059 0.003 0.000 1.227 68 L HN 0.237 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 0.001 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