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 1p65_1_B DATA FIRST_RESID 11 DATA SEQUENCE DVRHHFTPSE RQLCLSSIQT AFNQGAGTCT LSDSGRISYT VEFSLPTHHT DATA SEQUENCE VRLIRVT 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.073 176.300 -0.378 0.000 2.045 11 D CA 0.000 53.816 54.000 -0.307 0.000 0.868 11 D CB 0.000 40.599 40.800 -0.335 0.000 0.688 12 V N 2.811 122.541 119.914 -0.307 0.000 3.141 12 V HA -0.053 4.067 4.120 -0.000 0.000 0.265 12 V C 2.311 177.965 176.094 -0.734 0.000 1.126 12 V CA 0.840 62.892 62.300 -0.413 0.000 1.141 12 V CB -0.591 30.948 31.823 -0.473 0.000 0.743 12 V HN 0.425 nan 8.190 nan 0.000 0.492 13 R N -0.270 119.910 120.500 -0.533 0.000 2.152 13 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 13 R C 2.202 178.422 176.300 -0.134 0.000 1.117 13 R CA 1.440 57.294 56.100 -0.410 0.000 0.981 13 R CB -0.358 29.927 30.300 -0.024 0.000 0.870 13 R HN 0.609 nan 8.270 nan 0.000 0.451 14 H N -1.090 117.757 119.070 -0.370 0.000 2.491 14 H HA -0.020 4.536 4.556 -0.000 0.000 0.290 14 H C 1.289 176.364 175.328 -0.422 0.000 1.050 14 H CA 0.955 56.772 56.048 -0.386 0.000 1.309 14 H CB -0.014 29.452 29.762 -0.494 0.000 1.392 14 H HN 0.317 nan 8.280 nan 0.000 0.554 15 H N -1.221 117.825 119.070 -0.039 0.000 2.622 15 H HA 0.075 4.631 4.556 -0.000 0.000 0.269 15 H C 0.089 175.483 175.328 0.109 0.000 0.977 15 H CA -0.271 55.778 56.048 0.002 0.000 1.179 15 H CB 0.232 29.974 29.762 -0.034 0.000 1.458 15 H HN 0.100 nan 8.280 nan 0.000 0.531 16 F N 2.745 122.768 119.950 0.122 0.000 2.506 16 F HA 0.045 4.572 4.527 -0.000 0.000 0.351 16 F C 1.634 177.469 175.800 0.059 0.000 1.136 16 F CA -0.828 57.218 58.000 0.077 0.000 1.298 16 F CB 0.526 39.556 39.000 0.051 0.000 1.145 16 F HN -0.072 nan 8.300 nan 0.000 0.593 17 T N 0.759 115.464 114.554 0.251 0.000 2.860 17 T HA 0.187 4.537 4.350 -0.000 0.000 0.299 17 T C -1.888 172.865 174.700 0.089 0.000 1.045 17 T CA -1.448 60.732 62.100 0.133 0.000 1.071 17 T CB 1.126 70.051 68.868 0.094 0.000 0.985 17 T HN 0.276 nan 8.240 nan 0.000 0.537 18 P HA -0.099 nan 4.420 nan 0.000 0.216 18 P C 1.771 179.058 177.300 -0.023 0.000 1.150 18 P CA 1.119 64.237 63.100 0.030 0.000 0.843 18 P CB -0.123 31.594 31.700 0.027 0.000 0.787 19 S N -0.043 115.635 115.700 -0.035 0.000 2.356 19 S HA -0.206 4.264 4.470 -0.000 0.000 0.223 19 S C 1.800 176.271 174.600 -0.215 0.000 1.032 19 S CA 1.448 59.596 58.200 -0.087 0.000 1.005 19 S CB -0.997 62.177 63.200 -0.043 0.000 0.867 19 S HN 0.368 nan 8.310 nan 0.000 0.449 20 E N 1.026 121.053 120.200 -0.288 0.000 2.110 20 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 20 E C 2.258 178.471 176.600 -0.645 0.000 0.988 20 E CA 0.788 56.861 56.400 -0.545 0.000 0.804 20 E CB -0.166 29.214 29.700 -0.533 0.000 0.745 20 E HN 0.385 nan 8.360 nan 0.000 0.458 21 R N 1.088 121.353 120.500 -0.393 0.000 2.094 21 R HA -0.285 4.055 4.340 -0.000 0.000 0.239 21 R C 2.389 178.593 176.300 -0.159 0.000 1.137 21 R CA 2.005 57.987 56.100 -0.197 0.000 0.943 21 R CB -0.115 30.233 30.300 0.079 0.000 0.850 21 R HN 0.040 nan 8.270 nan 0.000 0.433 22 Q N 0.686 120.407 119.800 -0.133 0.000 2.045 22 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 22 Q C 2.148 178.064 176.000 -0.141 0.000 0.991 22 Q CA 2.124 57.862 55.803 -0.109 0.000 0.851 22 Q CB -0.383 28.303 28.738 -0.085 0.000 0.911 22 Q HN 0.498 nan 8.270 nan 0.000 0.418 23 L N -0.856 120.250 121.223 -0.195 0.000 2.079 23 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 23 L C 2.586 179.351 176.870 -0.175 0.000 1.081 23 L CA 1.100 55.830 54.840 -0.184 0.000 0.752 23 L CB -0.665 41.254 42.059 -0.232 0.000 0.896 23 L HN 0.352 nan 8.230 nan 0.000 0.433 24 C N -0.471 118.721 119.300 -0.180 0.000 2.432 24 C HA -0.167 4.293 4.460 -0.000 0.000 0.277 24 C C 2.798 177.699 174.990 -0.148 0.000 1.249 24 C CA 0.535 59.524 59.018 -0.047 0.000 1.725 24 C CB -0.695 27.081 27.740 0.061 0.000 2.028 24 C HN 0.440 nan 8.230 nan 0.000 0.477 25 L N 0.529 121.694 121.223 -0.097 0.000 1.976 25 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 25 L C 2.701 179.491 176.870 -0.133 0.000 1.071 25 L CA 1.806 56.594 54.840 -0.085 0.000 0.746 25 L CB -0.696 41.333 42.059 -0.050 0.000 0.890 25 L HN 0.340 nan 8.230 nan 0.000 0.432 26 S N -0.486 115.136 115.700 -0.130 0.000 2.389 26 S HA -0.250 4.220 4.470 -0.000 0.000 0.231 26 S C 2.062 176.550 174.600 -0.187 0.000 1.052 26 S CA 1.865 59.988 58.200 -0.128 0.000 1.053 26 S CB -0.302 62.834 63.200 -0.106 0.000 0.886 26 S HN 0.419 nan 8.310 nan 0.000 0.456 27 S N 1.063 116.565 115.700 -0.331 0.000 2.355 27 S HA 0.075 4.545 4.470 -0.000 0.000 0.222 27 S C 1.830 176.111 174.600 -0.532 0.000 1.031 27 S CA 0.870 58.749 58.200 -0.534 0.000 0.993 27 S CB -0.343 62.239 63.200 -1.030 0.000 0.859 27 S HN 0.381 nan 8.310 nan 0.000 0.453 28 I N 1.871 122.127 120.570 -0.523 0.000 2.208 28 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 28 I C 2.836 178.939 176.117 -0.023 0.000 1.097 28 I CA 1.569 62.774 61.300 -0.158 0.000 1.363 28 I CB -0.357 37.627 38.000 -0.026 0.000 1.051 28 I HN 0.431 nan 8.210 nan 0.000 0.413 29 Q N 0.242 119.997 119.800 -0.075 0.000 2.079 29 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 29 Q C 1.986 178.000 176.000 0.024 0.000 0.974 29 Q CA 2.291 58.075 55.803 -0.032 0.000 0.840 29 Q CB -0.353 28.349 28.738 -0.061 0.000 0.898 29 Q HN 0.358 nan 8.270 nan 0.000 0.430 30 T N 1.030 115.570 114.554 -0.023 0.000 2.708 30 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 30 T C 1.922 176.642 174.700 0.033 0.000 1.037 30 T CA 1.473 63.570 62.100 -0.005 0.000 1.146 30 T CB -0.459 68.385 68.868 -0.039 0.000 0.865 30 T HN 0.531 nan 8.240 nan 0.000 0.435 31 A N 0.906 123.756 122.820 0.051 0.000 1.902 31 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 31 A C 2.027 179.726 177.584 0.191 0.000 1.181 31 A CA 1.355 53.467 52.037 0.126 0.000 0.623 31 A CB -0.990 18.115 19.000 0.174 0.000 0.818 31 A HN 0.489 nan 8.150 nan 0.000 0.443 32 F N 1.633 121.606 119.950 0.038 0.000 2.069 32 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 32 F C 1.999 177.753 175.800 -0.077 0.000 1.113 32 F CA 2.158 60.085 58.000 -0.122 0.000 1.214 32 F CB -0.242 38.517 39.000 -0.401 0.000 0.978 32 F HN 0.218 nan 8.300 nan 0.000 0.474 33 N N 0.299 119.037 118.700 0.063 0.000 2.272 33 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 33 N C 1.423 176.879 175.510 -0.090 0.000 1.014 33 N CA 1.444 54.473 53.050 -0.035 0.000 0.870 33 N CB -0.431 38.076 38.487 0.034 0.000 0.975 33 N HN 0.579 nan 8.380 nan 0.000 0.433 34 Q N -1.198 118.572 119.800 -0.051 0.000 2.282 34 Q HA 0.264 4.604 4.340 -0.000 0.000 0.206 34 Q C 0.500 176.474 176.000 -0.043 0.000 0.878 34 Q CA 0.256 56.037 55.803 -0.037 0.000 0.944 34 Q CB 0.899 29.633 28.738 -0.007 0.000 1.100 34 Q HN 0.391 nan 8.270 nan 0.000 0.509 35 G N 0.640 109.399 108.800 -0.068 0.000 2.159 35 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.227 35 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.227 35 G C 0.217 175.127 174.900 0.016 0.000 0.986 35 G CA -0.086 44.977 45.100 -0.063 0.000 0.651 35 G HN 0.471 nan 8.290 nan 0.000 0.523 36 A N -0.149 122.709 122.820 0.064 0.000 2.313 36 A HA 0.950 5.270 4.320 -0.000 0.000 0.261 36 A C 1.641 179.329 177.584 0.173 0.000 1.090 36 A CA 1.467 53.565 52.037 0.101 0.000 0.807 36 A CB 0.356 19.417 19.000 0.101 0.000 1.055 36 A HN 2.463 nan 8.150 nan 0.000 0.492 37 G N -0.720 108.127 108.800 0.078 0.000 2.741 37 G HA2 0.101 4.061 3.960 -0.000 0.000 0.222 37 G HA3 0.101 4.061 3.960 -0.000 0.000 0.222 37 G C -0.245 174.647 174.900 -0.013 0.000 1.364 37 G CA -0.114 44.951 45.100 -0.058 0.000 0.866 37 G HN 1.522 nan 8.290 nan 0.000 0.555 38 T N -0.228 114.259 114.554 -0.111 0.000 2.840 38 T HA 0.495 4.845 4.350 -0.000 0.000 0.287 38 T C -0.444 174.347 174.700 0.152 0.000 0.991 38 T CA 0.199 62.317 62.100 0.030 0.000 0.964 38 T CB 1.441 70.307 68.868 -0.004 0.000 0.954 38 T HN 1.191 nan 8.240 nan 0.000 0.438 39 C N 4.544 124.026 119.300 0.303 0.000 2.255 39 C HA 0.746 5.205 4.460 -0.000 0.000 0.326 39 C C 0.422 175.518 174.990 0.176 0.000 1.258 39 C CA 0.022 59.252 59.018 0.353 0.000 1.676 39 C CB -1.077 26.883 27.740 0.366 0.000 2.314 39 C HN 0.946 nan 8.230 nan 0.000 0.509 40 T N 5.577 120.220 114.554 0.148 0.000 2.924 40 T HA 0.613 4.963 4.350 -0.000 0.000 0.291 40 T C -1.097 173.652 174.700 0.082 0.000 1.045 40 T CA -0.432 61.722 62.100 0.091 0.000 1.015 40 T CB 1.596 70.505 68.868 0.069 0.000 1.103 40 T HN 0.582 nan 8.240 nan 0.000 0.496 41 L N 2.710 123.968 121.223 0.059 0.000 2.341 41 L HA 0.682 5.021 4.340 -0.000 0.000 0.278 41 L C 0.257 177.149 176.870 0.037 0.000 1.005 41 L CA -0.258 54.611 54.840 0.048 0.000 0.818 41 L CB 1.637 43.721 42.059 0.041 0.000 1.259 41 L HN 0.788 nan 8.230 nan 0.000 0.418 42 S N 2.201 117.922 115.700 0.034 0.000 2.669 42 S HA 0.228 4.698 4.470 -0.000 0.000 0.270 42 S C 0.969 175.582 174.600 0.022 0.000 1.225 42 S CA 0.050 58.266 58.200 0.027 0.000 0.991 42 S CB 0.844 64.060 63.200 0.026 0.000 0.987 42 S HN 0.803 nan 8.310 nan 0.000 0.552 43 D N 1.068 121.479 120.400 0.018 0.000 2.133 43 D HA -0.224 4.416 4.640 -0.000 0.000 0.195 43 D C 1.714 178.023 176.300 0.014 0.000 0.997 43 D CA 1.977 55.986 54.000 0.014 0.000 0.840 43 D CB -0.702 40.106 40.800 0.012 0.000 0.947 43 D HN 0.636 nan 8.370 nan 0.000 0.452 44 S N -1.448 114.261 115.700 0.015 0.000 2.558 44 S HA 0.342 4.812 4.470 -0.000 0.000 0.217 44 S C 1.807 176.416 174.600 0.015 0.000 0.975 44 S CA 0.705 58.913 58.200 0.014 0.000 0.912 44 S CB 0.122 63.330 63.200 0.013 0.000 0.776 44 S HN 0.686 nan 8.310 nan 0.000 0.526 45 G N 1.065 109.876 108.800 0.018 0.000 2.176 45 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.232 45 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.232 45 G C 0.149 175.063 174.900 0.023 0.000 0.986 45 G CA -0.251 44.860 45.100 0.020 0.000 0.643 45 G HN 0.522 nan 8.290 nan 0.000 0.522 46 R N 0.223 120.738 120.500 0.025 0.000 2.594 46 R HA 0.442 4.782 4.340 -0.000 0.000 0.272 46 R C 0.520 176.844 176.300 0.040 0.000 1.074 46 R CA -0.104 56.013 56.100 0.029 0.000 1.105 46 R CB 0.555 30.871 30.300 0.027 0.000 1.008 46 R HN 0.229 nan 8.270 nan 0.000 0.472 47 I N 1.303 121.900 120.570 0.046 0.000 2.392 47 I HA 0.148 4.318 4.170 -0.000 0.000 0.295 47 I C 0.611 176.778 176.117 0.084 0.000 0.985 47 I CA -0.104 61.236 61.300 0.068 0.000 1.221 47 I CB 1.493 39.534 38.000 0.069 0.000 1.366 47 I HN 0.564 nan 8.210 nan 0.000 0.467 48 S N 6.673 122.441 115.700 0.113 0.000 2.548 48 S HA 0.684 5.154 4.470 -0.000 0.000 0.286 48 S C -1.509 173.227 174.600 0.226 0.000 1.098 48 S CA -0.506 57.773 58.200 0.131 0.000 0.930 48 S CB 2.288 65.538 63.200 0.084 0.000 1.070 48 S HN 0.485 nan 8.310 nan 0.000 0.480 49 Y N 1.592 121.934 120.300 0.070 0.000 2.433 49 Y HA 0.643 5.193 4.550 -0.000 0.000 0.337 49 Y C -0.819 175.134 175.900 0.088 0.000 1.026 49 Y CA -0.302 57.859 58.100 0.102 0.000 1.037 49 Y CB 2.253 40.788 38.460 0.126 0.000 1.245 49 Y HN 0.901 nan 8.280 nan 0.000 0.443 50 T N 6.576 120.764 114.554 -0.611 0.000 2.991 50 T HA 0.708 5.058 4.350 -0.000 0.000 0.303 50 T C -1.945 172.407 174.700 -0.580 0.000 1.015 50 T CA -0.356 61.491 62.100 -0.421 0.000 1.007 50 T CB 0.155 68.919 68.868 -0.173 0.000 1.034 50 T HN 0.790 nan 8.240 nan 0.000 0.446 51 V N 2.215 121.924 119.914 -0.342 0.000 3.007 51 V HA 0.817 4.936 4.120 -0.000 0.000 0.311 51 V C -0.711 175.410 176.094 0.045 0.000 1.120 51 V CA -1.090 61.133 62.300 -0.129 0.000 0.980 51 V CB 2.000 33.844 31.823 0.035 0.000 1.033 51 V HN 0.941 nan 8.190 nan 0.000 0.429 52 E N 1.909 122.156 120.200 0.079 0.000 2.234 52 E HA 0.769 5.119 4.350 -0.000 0.000 0.266 52 E C -1.767 174.921 176.600 0.147 0.000 0.877 52 E CA -0.638 55.772 56.400 0.016 0.000 0.758 52 E CB 2.204 31.890 29.700 -0.025 0.000 1.170 52 E HN 0.793 nan 8.360 nan 0.000 0.415 53 F N 0.064 120.028 119.950 0.023 0.000 2.686 53 F HA 0.607 5.134 4.527 -0.000 0.000 0.311 53 F C -1.193 174.624 175.800 0.027 0.000 1.128 53 F CA -1.031 56.986 58.000 0.029 0.000 0.946 53 F CB 1.188 40.211 39.000 0.039 0.000 1.336 53 F HN 0.147 nan 8.300 nan 0.000 0.457 54 S N 1.825 117.671 115.700 0.244 0.000 2.578 54 S HA 0.695 5.165 4.470 -0.000 0.000 0.283 54 S C -0.426 174.308 174.600 0.224 0.000 1.195 54 S CA -0.704 57.577 58.200 0.135 0.000 1.050 54 S CB 1.228 64.488 63.200 0.100 0.000 1.012 54 S HN 0.583 nan 8.310 nan 0.000 0.511 55 L N 2.529 123.827 121.223 0.124 0.000 2.387 55 L HA 0.450 4.790 4.340 -0.000 0.000 0.266 55 L C -2.102 174.826 176.870 0.097 0.000 1.059 55 L CA -2.408 52.498 54.840 0.110 0.000 0.801 55 L CB 0.488 42.579 42.059 0.053 0.000 1.223 55 L HN 0.365 nan 8.230 nan 0.000 0.456 56 P HA -0.011 nan 4.420 nan 0.000 0.266 56 P C 0.543 177.876 177.300 0.055 0.000 1.193 56 P CA 0.100 63.270 63.100 0.117 0.000 0.770 56 P CB 0.458 32.273 31.700 0.192 0.000 0.836 57 T N 0.899 115.507 114.554 0.090 0.000 2.653 57 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 57 T C 1.587 176.314 174.700 0.044 0.000 1.035 57 T CA 1.996 64.137 62.100 0.068 0.000 1.154 57 T CB -0.928 67.987 68.868 0.078 0.000 0.862 57 T HN 0.654 nan 8.240 nan 0.000 0.441 58 H N 0.671 119.707 119.070 -0.057 0.000 2.387 58 H HA -0.106 4.451 4.556 0.000 0.000 0.299 58 H C 2.034 177.292 175.328 -0.117 0.000 1.099 58 H CA 1.679 57.658 56.048 -0.116 0.000 1.315 58 H CB -0.889 28.764 29.762 -0.180 0.000 1.380 58 H HN 0.474 nan 8.280 nan 0.000 0.513 59 H N 0.996 119.771 119.070 -0.491 0.000 2.293 59 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 59 H C 2.225 177.498 175.328 -0.092 0.000 1.082 59 H CA 2.058 57.931 56.048 -0.293 0.000 1.308 59 H CB -0.426 29.146 29.762 -0.317 0.000 1.375 59 H HN 0.421 nan 8.280 nan 0.000 0.495 60 T N 1.092 115.680 114.554 0.057 0.000 2.635 60 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 60 T C 2.461 177.183 174.700 0.037 0.000 1.040 60 T CA 1.586 63.717 62.100 0.051 0.000 1.156 60 T CB -0.632 68.257 68.868 0.035 0.000 0.863 60 T HN 0.062 nan 8.240 nan 0.000 0.430 61 V N 1.353 121.282 119.914 0.025 0.000 2.255 61 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 61 V C 2.689 178.798 176.094 0.026 0.000 1.051 61 V CA 1.866 64.180 62.300 0.023 0.000 1.018 61 V CB -0.631 31.209 31.823 0.028 0.000 0.641 61 V HN 0.375 nan 8.190 nan 0.000 0.445 62 R N -0.371 120.150 120.500 0.035 0.000 2.094 62 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 62 R C 2.335 178.664 176.300 0.047 0.000 1.137 62 R CA 2.077 58.206 56.100 0.048 0.000 0.943 62 R CB -0.441 29.903 30.300 0.073 0.000 0.850 62 R HN 0.452 nan 8.270 nan 0.000 0.433 63 L N 0.210 121.475 121.223 0.071 0.000 2.012 63 L HA -0.232 4.107 4.340 -0.000 0.000 0.210 63 L C 2.507 179.371 176.870 -0.011 0.000 1.073 63 L CA 1.271 56.147 54.840 0.060 0.000 0.748 63 L CB -0.397 41.737 42.059 0.126 0.000 0.891 63 L HN 0.231 nan 8.230 nan 0.000 0.431 64 I N -0.629 119.938 120.570 -0.005 0.000 2.264 64 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 64 I C 2.756 178.850 176.117 -0.038 0.000 1.111 64 I CA 1.359 62.643 61.300 -0.027 0.000 1.382 64 I CB -0.275 37.717 38.000 -0.013 0.000 1.060 64 I HN 0.118 nan 8.210 nan 0.000 0.418 65 R N -0.152 120.334 120.500 -0.023 0.000 2.083 65 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 65 R C 0.983 177.253 176.300 -0.050 0.000 1.137 65 R CA 1.327 57.412 56.100 -0.025 0.000 0.951 65 R CB -0.433 29.863 30.300 -0.006 0.000 0.851 65 R HN 0.177 nan 8.270 nan 0.000 0.434 66 V N 1.947 121.818 119.914 -0.072 0.000 2.052 66 V HA 0.140 4.260 4.120 -0.000 0.000 0.281 66 V C -0.154 175.778 176.094 -0.271 0.000 1.668 66 V CA 0.317 62.536 62.300 -0.135 0.000 1.621 66 V CB -0.110 31.649 31.823 -0.106 0.000 1.488 66 V HN 0.267 nan 8.190 nan 0.000 0.513 67 T N 0.000 114.444 114.554 -0.183 0.000 3.816 67 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 67 T CA 0.000 61.991 62.100 -0.182 0.000 1.349 67 T CB 0.000 68.770 68.868 -0.163 0.000 0.612 67 T HN 0.000 nan 8.240 nan 0.000 0.658