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_A 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 0.000 176.105 176.300 -0.325 0.000 2.045 11 D CA 0.000 53.858 54.000 -0.237 0.000 0.868 11 D CB 0.000 40.622 40.800 -0.297 0.000 0.688 12 V N 3.207 122.917 119.914 -0.340 0.000 2.867 12 V HA -0.126 3.994 4.120 -0.000 0.000 0.260 12 V C 2.463 178.047 176.094 -0.849 0.000 1.099 12 V CA 1.042 63.077 62.300 -0.443 0.000 1.122 12 V CB -0.584 30.897 31.823 -0.569 0.000 0.708 12 V HN 0.425 nan 8.190 nan 0.000 0.490 13 R N -0.195 119.783 120.500 -0.870 0.000 2.127 13 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 13 R C 2.108 178.207 176.300 -0.335 0.000 1.134 13 R CA 1.627 57.282 56.100 -0.741 0.000 0.975 13 R CB -0.341 29.748 30.300 -0.352 0.000 0.865 13 R HN 0.652 nan 8.270 nan 0.000 0.447 14 H N -1.312 117.607 119.070 -0.252 0.000 2.547 14 H HA 0.052 4.608 4.556 -0.000 0.000 0.266 14 H C 1.033 176.181 175.328 -0.300 0.000 0.988 14 H CA 0.615 56.529 56.048 -0.223 0.000 1.147 14 H CB 0.103 29.738 29.762 -0.212 0.000 1.365 14 H HN 0.328 nan 8.280 nan 0.000 0.589 15 H N -0.913 118.103 119.070 -0.091 0.000 2.740 15 H HA 0.059 4.615 4.556 -0.000 0.000 0.265 15 H C 0.160 175.542 175.328 0.089 0.000 0.978 15 H CA -0.260 55.770 56.048 -0.028 0.000 1.198 15 H CB 0.408 30.119 29.762 -0.084 0.000 1.467 15 H HN 0.072 nan 8.280 nan 0.000 0.511 16 F N 2.081 122.113 119.950 0.136 0.000 2.563 16 F HA 0.010 4.537 4.527 -0.000 0.000 0.363 16 F C 1.489 177.335 175.800 0.077 0.000 1.123 16 F CA 0.036 58.088 58.000 0.087 0.000 1.307 16 F CB 0.333 39.368 39.000 0.058 0.000 1.115 16 F HN -0.211 nan 8.300 nan 0.000 0.592 17 T N 5.438 120.155 114.554 0.273 0.000 2.860 17 T HA 0.094 4.444 4.350 -0.000 0.000 0.299 17 T C -1.346 173.417 174.700 0.104 0.000 1.045 17 T CA -0.946 61.246 62.100 0.155 0.000 1.071 17 T CB 1.134 70.084 68.868 0.135 0.000 0.985 17 T HN 0.319 nan 8.240 nan 0.000 0.537 18 P HA -0.135 nan 4.420 nan 0.000 0.215 18 P C 1.795 179.095 177.300 -0.001 0.000 1.157 18 P CA 1.144 64.272 63.100 0.046 0.000 0.868 18 P CB -0.039 31.687 31.700 0.044 0.000 0.788 19 S N -0.439 115.259 115.700 -0.002 0.000 2.382 19 S HA -0.215 4.254 4.470 -0.000 0.000 0.228 19 S C 2.000 176.499 174.600 -0.168 0.000 1.027 19 S CA 1.388 59.562 58.200 -0.044 0.000 0.991 19 S CB -1.123 62.090 63.200 0.021 0.000 0.823 19 S HN 0.103 nan 8.310 nan 0.000 0.469 20 E N 0.962 121.030 120.200 -0.221 0.000 2.118 20 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 20 E C 2.350 178.612 176.600 -0.562 0.000 0.992 20 E CA 1.273 57.402 56.400 -0.453 0.000 0.804 20 E CB -0.152 29.355 29.700 -0.323 0.000 0.741 20 E HN 0.696 nan 8.360 nan 0.000 0.458 21 R N 0.569 120.878 120.500 -0.318 0.000 2.066 21 R HA -0.202 4.138 4.340 -0.000 0.000 0.232 21 R C 2.321 178.529 176.300 -0.152 0.000 1.131 21 R CA 1.625 57.604 56.100 -0.202 0.000 0.955 21 R CB -0.182 30.150 30.300 0.054 0.000 0.851 21 R HN 0.003 nan 8.270 nan 0.000 0.432 22 Q N 1.149 120.881 119.800 -0.113 0.000 2.045 22 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 22 Q C 2.176 178.097 176.000 -0.131 0.000 0.991 22 Q CA 2.107 57.853 55.803 -0.095 0.000 0.851 22 Q CB -0.567 28.131 28.738 -0.067 0.000 0.911 22 Q HN 0.511 nan 8.270 nan 0.000 0.418 23 L N -0.743 120.371 121.223 -0.181 0.000 2.051 23 L HA -0.327 4.013 4.340 -0.000 0.000 0.214 23 L C 2.536 179.308 176.870 -0.164 0.000 1.076 23 L CA 1.469 56.200 54.840 -0.181 0.000 0.758 23 L CB -0.513 41.397 42.059 -0.248 0.000 0.890 23 L HN 0.392 nan 8.230 nan 0.000 0.433 24 C N -0.741 118.452 119.300 -0.178 0.000 2.446 24 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 24 C C 2.722 177.619 174.990 -0.156 0.000 1.275 24 C CA 0.211 59.198 59.018 -0.052 0.000 1.727 24 C CB -0.677 27.115 27.740 0.087 0.000 2.010 24 C HN 0.428 nan 8.230 nan 0.000 0.486 25 L N 1.030 122.193 121.223 -0.101 0.000 1.989 25 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 25 L C 2.688 179.479 176.870 -0.133 0.000 1.071 25 L CA 1.901 56.693 54.840 -0.081 0.000 0.749 25 L CB -0.616 41.414 42.059 -0.049 0.000 0.890 25 L HN 0.354 nan 8.230 nan 0.000 0.431 26 S N -0.781 114.837 115.700 -0.137 0.000 2.387 26 S HA -0.199 4.271 4.470 -0.000 0.000 0.230 26 S C 2.085 176.565 174.600 -0.200 0.000 1.035 26 S CA 1.607 59.727 58.200 -0.133 0.000 1.014 26 S CB -0.325 62.813 63.200 -0.104 0.000 0.836 26 S HN 0.376 nan 8.310 nan 0.000 0.466 27 S N 1.632 117.117 115.700 -0.359 0.000 2.368 27 S HA 0.059 4.529 4.470 -0.000 0.000 0.224 27 S C 1.830 176.090 174.600 -0.566 0.000 1.029 27 S CA 0.947 58.802 58.200 -0.574 0.000 0.988 27 S CB -0.393 62.117 63.200 -1.151 0.000 0.838 27 S HN 0.401 nan 8.310 nan 0.000 0.462 28 I N 1.750 121.995 120.570 -0.542 0.000 2.179 28 I HA -0.250 3.919 4.170 -0.000 0.000 0.242 28 I C 2.776 178.901 176.117 0.014 0.000 1.088 28 I CA 1.357 62.559 61.300 -0.163 0.000 1.357 28 I CB -0.403 37.580 38.000 -0.027 0.000 1.051 28 I HN 0.366 nan 8.210 nan 0.000 0.409 29 Q N 0.631 120.402 119.800 -0.048 0.000 1.985 29 Q HA -0.255 4.085 4.340 -0.000 0.000 0.207 29 Q C 2.157 178.184 176.000 0.044 0.000 0.996 29 Q CA 2.921 58.724 55.803 0.001 0.000 0.851 29 Q CB -0.329 28.390 28.738 -0.032 0.000 0.921 29 Q HN 0.397 nan 8.270 nan 0.000 0.418 30 T N 1.052 115.597 114.554 -0.015 0.000 2.665 30 T HA -0.221 4.128 4.350 -0.000 0.000 0.268 30 T C 1.829 176.546 174.700 0.029 0.000 1.035 30 T CA 1.631 63.728 62.100 -0.006 0.000 1.151 30 T CB -0.594 68.251 68.868 -0.040 0.000 0.862 30 T HN 0.547 nan 8.240 nan 0.000 0.438 31 A N 0.883 123.731 122.820 0.047 0.000 1.877 31 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 31 A C 2.030 179.728 177.584 0.190 0.000 1.186 31 A CA 1.521 53.633 52.037 0.125 0.000 0.620 31 A CB -1.104 17.995 19.000 0.165 0.000 0.822 31 A HN 0.472 nan 8.150 nan 0.000 0.443 32 F N 1.380 121.364 119.950 0.057 0.000 2.126 32 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 32 F C 2.078 177.810 175.800 -0.113 0.000 1.096 32 F CA 2.116 60.017 58.000 -0.165 0.000 1.255 32 F CB -0.103 38.657 39.000 -0.399 0.000 0.997 32 F HN 0.234 nan 8.300 nan 0.000 0.479 33 N N 0.181 118.897 118.700 0.027 0.000 2.250 33 N HA -0.142 4.598 4.740 -0.000 0.000 0.181 33 N C 1.668 177.134 175.510 -0.074 0.000 1.017 33 N CA 1.471 54.498 53.050 -0.040 0.000 0.866 33 N CB -0.515 37.983 38.487 0.018 0.000 0.985 33 N HN 0.582 nan 8.380 nan 0.000 0.429 34 Q N -0.823 118.952 119.800 -0.041 0.000 2.432 34 Q HA 0.235 4.575 4.340 -0.000 0.000 0.205 34 Q C 0.719 176.688 176.000 -0.051 0.000 0.945 34 Q CA 0.885 56.667 55.803 -0.036 0.000 0.924 34 Q CB 0.321 29.054 28.738 -0.009 0.000 1.016 34 Q HN 0.187 nan 8.270 nan 0.000 0.503 35 G N 0.329 109.080 108.800 -0.081 0.000 2.144 35 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 35 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 35 G C 0.243 175.139 174.900 -0.007 0.000 0.988 35 G CA -0.215 44.831 45.100 -0.090 0.000 0.659 35 G HN 0.682 nan 8.290 nan 0.000 0.522 36 A N -0.251 122.598 122.820 0.049 0.000 2.280 36 A HA 0.962 5.281 4.320 -0.000 0.000 0.268 36 A C 1.789 179.479 177.584 0.177 0.000 1.111 36 A CA 1.476 53.568 52.037 0.091 0.000 0.814 36 A CB 0.165 19.219 19.000 0.091 0.000 1.093 36 A HN 2.441 nan 8.150 nan 0.000 0.498 37 G N -1.042 107.822 108.800 0.107 0.000 2.645 37 G HA2 0.041 4.001 3.960 -0.000 0.000 0.246 37 G HA3 0.041 4.001 3.960 -0.000 0.000 0.246 37 G C -0.138 174.827 174.900 0.110 0.000 1.322 37 G CA 0.068 45.193 45.100 0.042 0.000 0.898 37 G HN 1.599 nan 8.290 nan 0.000 0.573 38 T N -0.286 114.325 114.554 0.095 0.000 2.890 38 T HA 0.494 4.844 4.350 -0.000 0.000 0.295 38 T C -0.613 174.255 174.700 0.281 0.000 0.993 38 T CA 0.299 62.478 62.100 0.132 0.000 0.979 38 T CB 1.388 70.288 68.868 0.054 0.000 0.967 38 T HN 1.250 nan 8.240 nan 0.000 0.441 39 C N 4.326 123.790 119.300 0.274 0.000 2.298 39 C HA 0.773 5.233 4.460 -0.000 0.000 0.323 39 C C 0.178 175.261 174.990 0.155 0.000 1.284 39 C CA -0.017 59.182 59.018 0.302 0.000 1.577 39 C CB -0.696 27.190 27.740 0.244 0.000 2.249 39 C HN 0.927 nan 8.230 nan 0.000 0.497 40 T N 6.108 120.748 114.554 0.144 0.000 2.863 40 T HA 0.519 4.869 4.350 -0.000 0.000 0.285 40 T C -0.900 173.848 174.700 0.080 0.000 1.009 40 T CA -0.328 61.826 62.100 0.090 0.000 0.989 40 T CB 1.444 70.358 68.868 0.076 0.000 1.004 40 T HN 0.639 nan 8.240 nan 0.000 0.455 41 L N 4.115 125.373 121.223 0.058 0.000 2.280 41 L HA 0.635 4.975 4.340 -0.000 0.000 0.287 41 L C 0.379 177.272 176.870 0.038 0.000 1.023 41 L CA -0.221 54.647 54.840 0.048 0.000 0.819 41 L CB 0.822 42.904 42.059 0.038 0.000 1.212 41 L HN 0.719 nan 8.230 nan 0.000 0.420 42 S N 1.770 117.492 115.700 0.036 0.000 2.652 42 S HA 0.222 4.691 4.470 -0.000 0.000 0.270 42 S C 0.852 175.466 174.600 0.023 0.000 1.243 42 S CA -0.069 58.148 58.200 0.029 0.000 0.999 42 S CB 1.031 64.249 63.200 0.029 0.000 0.973 42 S HN 0.762 nan 8.310 nan 0.000 0.544 43 D N 1.428 121.839 120.400 0.019 0.000 2.157 43 D HA -0.210 4.430 4.640 -0.000 0.000 0.191 43 D C 1.881 178.190 176.300 0.015 0.000 1.004 43 D CA 2.338 56.347 54.000 0.016 0.000 0.854 43 D CB -0.372 40.436 40.800 0.013 0.000 0.936 43 D HN 0.681 nan 8.370 nan 0.000 0.446 44 S N -1.896 113.813 115.700 0.015 0.000 2.671 44 S HA 0.328 4.798 4.470 -0.000 0.000 0.220 44 S C 1.609 176.218 174.600 0.015 0.000 0.951 44 S CA 0.698 58.907 58.200 0.014 0.000 0.932 44 S CB 0.180 63.388 63.200 0.013 0.000 0.777 44 S HN 0.544 nan 8.310 nan 0.000 0.508 45 G N 1.222 110.033 108.800 0.018 0.000 2.199 45 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 45 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 45 G C 0.209 175.123 174.900 0.023 0.000 0.982 45 G CA -0.127 44.985 45.100 0.019 0.000 0.632 45 G HN 0.570 nan 8.290 nan 0.000 0.529 46 R N 0.461 120.975 120.500 0.024 0.000 2.543 46 R HA 0.416 4.756 4.340 -0.000 0.000 0.277 46 R C 0.476 176.800 176.300 0.040 0.000 1.074 46 R CA 0.013 56.130 56.100 0.029 0.000 1.076 46 R CB 0.504 30.820 30.300 0.026 0.000 0.993 46 R HN 0.260 nan 8.270 nan 0.000 0.459 47 I N 1.846 122.444 120.570 0.046 0.000 2.392 47 I HA 0.185 4.355 4.170 -0.000 0.000 0.295 47 I C 0.455 176.622 176.117 0.084 0.000 0.985 47 I CA -0.315 61.026 61.300 0.068 0.000 1.221 47 I CB 1.613 39.654 38.000 0.069 0.000 1.366 47 I HN 0.603 nan 8.210 nan 0.000 0.467 48 S N 5.661 121.430 115.700 0.115 0.000 2.542 48 S HA 0.664 5.134 4.470 -0.000 0.000 0.293 48 S C -1.155 173.594 174.600 0.249 0.000 1.089 48 S CA -0.741 57.543 58.200 0.139 0.000 0.961 48 S CB 2.458 65.715 63.200 0.095 0.000 1.062 48 S HN 0.489 nan 8.310 nan 0.000 0.483 49 Y N 0.923 121.273 120.300 0.083 0.000 2.446 49 Y HA 0.690 5.240 4.550 -0.000 0.000 0.345 49 Y C -0.868 175.093 175.900 0.101 0.000 0.984 49 Y CA -0.672 57.505 58.100 0.127 0.000 1.058 49 Y CB 2.275 40.826 38.460 0.152 0.000 1.220 49 Y HN 0.869 nan 8.280 nan 0.000 0.455 50 T N 5.673 119.962 114.554 -0.442 0.000 2.971 50 T HA 0.653 5.003 4.350 -0.000 0.000 0.304 50 T C -1.452 172.893 174.700 -0.591 0.000 1.038 50 T CA -0.613 61.265 62.100 -0.369 0.000 1.007 50 T CB 0.992 69.779 68.868 -0.135 0.000 1.055 50 T HN 0.565 nan 8.240 nan 0.000 0.451 51 V N 0.498 120.179 119.914 -0.388 0.000 3.049 51 V HA 0.723 4.843 4.120 -0.000 0.000 0.309 51 V C -0.920 175.174 176.094 -0.000 0.000 1.148 51 V CA -1.081 61.104 62.300 -0.191 0.000 0.990 51 V CB 2.354 34.148 31.823 -0.050 0.000 1.039 51 V HN 0.842 nan 8.190 nan 0.000 0.430 52 E N 1.679 121.909 120.200 0.050 0.000 2.187 52 E HA 0.774 5.124 4.350 -0.000 0.000 0.268 52 E C -1.644 175.057 176.600 0.167 0.000 0.896 52 E CA -0.512 55.907 56.400 0.031 0.000 0.766 52 E CB 2.270 31.960 29.700 -0.018 0.000 1.142 52 E HN 0.705 nan 8.360 nan 0.000 0.408 53 F N -0.692 119.257 119.950 -0.001 0.000 2.754 53 F HA 0.663 5.190 4.527 -0.000 0.000 0.320 53 F C -0.870 174.935 175.800 0.008 0.000 1.156 53 F CA -1.031 56.973 58.000 0.008 0.000 0.950 53 F CB 1.211 40.220 39.000 0.015 0.000 1.388 53 F HN 0.087 nan 8.300 nan 0.000 0.485 54 S N 1.266 117.076 115.700 0.183 0.000 2.472 54 S HA 0.705 5.175 4.470 -0.000 0.000 0.303 54 S C -0.645 174.057 174.600 0.170 0.000 1.099 54 S CA -0.684 57.561 58.200 0.075 0.000 1.077 54 S CB 1.396 64.639 63.200 0.072 0.000 1.031 54 S HN 0.560 nan 8.310 nan 0.000 0.487 55 L N 2.995 124.258 121.223 0.066 0.000 2.399 55 L HA 0.465 4.805 4.340 -0.000 0.000 0.265 55 L C -2.081 174.830 176.870 0.068 0.000 1.089 55 L CA -2.259 52.619 54.840 0.064 0.000 0.802 55 L CB 0.302 42.360 42.059 -0.002 0.000 1.180 55 L HN 0.368 nan 8.230 nan 0.000 0.454 56 P HA 0.029 nan 4.420 nan 0.000 0.269 56 P C 0.463 177.809 177.300 0.077 0.000 1.217 56 P CA -0.108 63.068 63.100 0.128 0.000 0.783 56 P CB 0.429 32.272 31.700 0.239 0.000 0.898 57 T N -0.115 114.498 114.554 0.099 0.000 2.720 57 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 57 T C 1.558 176.280 174.700 0.036 0.000 1.037 57 T CA 1.818 63.957 62.100 0.065 0.000 1.144 57 T CB -0.880 68.033 68.868 0.076 0.000 0.864 57 T HN 0.645 nan 8.240 nan 0.000 0.444 58 H N 0.360 119.419 119.070 -0.018 0.000 2.491 58 H HA -0.014 4.542 4.556 -0.000 0.000 0.290 58 H C 1.867 177.120 175.328 -0.125 0.000 1.050 58 H CA 1.165 57.162 56.048 -0.085 0.000 1.309 58 H CB -0.574 29.107 29.762 -0.135 0.000 1.392 58 H HN 0.451 nan 8.280 nan 0.000 0.554 59 H N 1.078 119.768 119.070 -0.634 0.000 2.333 59 H HA -0.027 4.529 4.556 0.000 0.000 0.302 59 H C 1.938 177.183 175.328 -0.139 0.000 1.075 59 H CA 1.897 57.719 56.048 -0.376 0.000 1.348 59 H CB -0.079 29.473 29.762 -0.350 0.000 1.393 59 H HN 0.406 nan 8.280 nan 0.000 0.509 60 T N 1.009 115.574 114.554 0.018 0.000 2.665 60 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 60 T C 2.420 177.121 174.700 0.002 0.000 1.035 60 T CA 1.488 63.597 62.100 0.016 0.000 1.151 60 T CB -0.604 68.267 68.868 0.005 0.000 0.862 60 T HN 0.060 nan 8.240 nan 0.000 0.438 61 V N 1.385 121.296 119.914 -0.005 0.000 2.295 61 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 61 V C 2.705 178.796 176.094 -0.005 0.000 1.049 61 V CA 1.724 64.022 62.300 -0.004 0.000 1.024 61 V CB -0.628 31.200 31.823 0.007 0.000 0.648 61 V HN 0.376 nan 8.190 nan 0.000 0.447 62 R N -0.345 120.153 120.500 -0.003 0.000 2.091 62 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 62 R C 2.254 178.561 176.300 0.011 0.000 1.136 62 R CA 1.796 57.904 56.100 0.012 0.000 0.959 62 R CB -0.299 30.015 30.300 0.024 0.000 0.856 62 R HN 0.461 nan 8.270 nan 0.000 0.437 63 L N 0.004 121.239 121.223 0.020 0.000 2.027 63 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 63 L C 2.418 179.243 176.870 -0.075 0.000 1.074 63 L CA 0.762 55.593 54.840 -0.015 0.000 0.745 63 L CB -0.405 41.681 42.059 0.044 0.000 0.898 63 L HN 0.134 nan 8.230 nan 0.000 0.433 64 I N -0.331 120.211 120.570 -0.047 0.000 2.248 64 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 64 I C 2.788 178.868 176.117 -0.062 0.000 1.107 64 I CA 1.484 62.750 61.300 -0.056 0.000 1.373 64 I CB -0.354 37.625 38.000 -0.035 0.000 1.055 64 I HN 0.144 nan 8.210 nan 0.000 0.418 65 R N -0.235 120.238 120.500 -0.046 0.000 2.070 65 R HA -0.118 4.222 4.340 -0.000 0.000 0.233 65 R C 2.237 178.505 176.300 -0.055 0.000 1.137 65 R CA 2.063 58.141 56.100 -0.038 0.000 0.945 65 R CB -0.834 29.456 30.300 -0.016 0.000 0.845 65 R HN 0.438 nan 8.270 nan 0.000 0.430 66 V N -1.486 118.381 119.914 -0.078 0.000 3.141 66 V HA -0.005 4.115 4.120 -0.000 0.000 0.265 66 V C 1.158 177.124 176.094 -0.214 0.000 1.126 66 V CA 0.914 63.157 62.300 -0.095 0.000 1.141 66 V CB -0.408 31.387 31.823 -0.047 0.000 0.743 66 V HN 0.049 nan 8.190 nan 0.000 0.492 67 T N 0.000 114.399 114.554 -0.258 0.000 3.816 67 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 67 T CA 0.000 61.933 62.100 -0.279 0.000 1.349 67 T CB 0.000 68.709 68.868 -0.265 0.000 0.612 67 T HN 0.000 nan 8.240 nan 0.000 0.658