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 2w0c_1_Q DATA FIRST_RESID 7 DATA SEQUENCE TSVPTNQSVW GNVSTGLDAL ISGWARVEQI KAAKASTGQG RVEQAMTPEL DATA SEQUENCE DNGAAVVVEA 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.703 174.700 0.005 0.000 1.109 7 T CA 0.000 62.102 62.100 0.004 0.000 1.349 7 T CB 0.000 68.870 68.868 0.004 0.000 0.612 8 S N 0.279 115.982 115.700 0.005 0.000 2.564 8 S HA 0.966 5.436 4.470 -0.000 0.000 0.274 8 S C -1.173 173.431 174.600 0.006 0.000 1.124 8 S CA -0.929 57.275 58.200 0.006 0.000 0.869 8 S CB 2.244 65.448 63.200 0.006 0.000 1.105 8 S HN 1.259 nan 8.310 nan 0.000 0.472 9 V N 1.614 121.531 119.914 0.006 0.000 3.167 9 V HA 0.763 4.883 4.120 -0.000 0.000 0.293 9 V C -2.793 173.305 176.094 0.007 0.000 1.379 9 V CA -1.172 61.132 62.300 0.007 0.000 1.019 9 V CB 1.827 33.653 31.823 0.005 0.000 1.115 9 V HN 1.176 nan 8.190 nan 0.000 0.442 10 P HA 0.846 nan 4.420 nan 0.000 0.289 10 P C -1.515 175.789 177.300 0.006 0.000 1.293 10 P CA -0.417 62.688 63.100 0.008 0.000 0.897 10 P CB 2.070 33.776 31.700 0.010 0.000 1.166 11 T N 0.886 115.444 114.554 0.006 0.000 3.172 11 T HA 0.372 4.722 4.350 -0.000 0.000 0.320 11 T C -1.457 173.245 174.700 0.003 0.000 1.085 11 T CA -0.525 61.577 62.100 0.004 0.000 1.052 11 T CB 0.445 69.315 68.868 0.003 0.000 1.107 11 T HN 0.600 nan 8.240 nan 0.000 0.458 12 N N 2.691 121.393 118.700 0.002 0.000 3.107 12 N HA -0.129 4.611 4.740 -0.000 0.000 0.284 12 N C -0.771 174.740 175.510 0.001 0.000 1.807 12 N CA 0.624 53.674 53.050 -0.000 0.000 1.776 12 N CB -0.345 38.141 38.487 -0.002 0.000 0.810 12 N HN 0.791 nan 8.380 nan 0.000 0.519 13 Q N -0.255 119.545 119.800 0.001 0.000 2.553 13 Q HA 0.810 5.150 4.340 -0.000 0.000 0.293 13 Q C -0.758 175.240 176.000 -0.004 0.000 1.038 13 Q CA -0.996 54.809 55.803 0.003 0.000 0.777 13 Q CB 2.175 30.920 28.738 0.011 0.000 1.487 13 Q HN 0.667 nan 8.270 nan 0.000 0.426 14 S N -0.463 115.235 115.700 -0.004 0.000 2.570 14 S HA 0.889 5.359 4.470 -0.000 0.000 0.286 14 S C -1.153 173.445 174.600 -0.002 0.000 1.099 14 S CA -0.706 57.481 58.200 -0.022 0.000 0.913 14 S CB 2.089 65.260 63.200 -0.048 0.000 1.085 14 S HN 0.471 nan 8.310 nan 0.000 0.480 15 V N 1.108 121.013 119.914 -0.015 0.000 3.225 15 V HA 0.538 4.658 4.120 -0.000 0.000 0.293 15 V C -1.897 174.218 176.094 0.035 0.000 1.405 15 V CA -1.013 61.322 62.300 0.058 0.000 1.038 15 V CB 1.598 33.474 31.823 0.089 0.000 1.123 15 V HN 1.027 nan 8.190 nan 0.000 0.447 16 W N 2.409 123.710 121.300 0.002 0.000 2.137 16 W HA 0.558 5.218 4.660 -0.000 0.000 0.344 16 W C 1.066 177.586 176.519 0.002 0.000 1.286 16 W CA 1.154 58.500 57.345 0.002 0.000 1.240 16 W CB 0.386 29.847 29.460 0.002 0.000 1.141 16 W HN 0.853 nan 8.180 nan 0.000 0.579 17 G N 2.240 111.173 108.800 0.223 0.000 2.390 17 G HA2 0.189 4.149 3.960 -0.000 0.000 0.270 17 G HA3 0.189 4.149 3.960 -0.000 0.000 0.270 17 G C 0.071 175.046 174.900 0.124 0.000 1.211 17 G CA -0.478 44.697 45.100 0.125 0.000 0.842 17 G HN 0.654 nan 8.290 nan 0.000 0.519 18 N N -1.282 117.467 118.700 0.081 0.000 2.714 18 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 18 N C -0.062 175.482 175.510 0.057 0.000 1.117 18 N CA 1.096 54.181 53.050 0.059 0.000 0.719 18 N CB -1.433 37.083 38.487 0.049 0.000 1.081 18 N HN 0.541 nan 8.380 nan 0.000 0.557 19 V N 0.261 120.220 119.914 0.075 0.000 2.713 19 V HA 0.582 4.702 4.120 -0.000 0.000 0.307 19 V C 0.492 176.605 176.094 0.031 0.000 1.052 19 V CA -0.379 61.951 62.300 0.050 0.000 0.967 19 V CB 1.769 33.634 31.823 0.070 0.000 1.019 19 V HN 0.408 nan 8.190 nan 0.000 0.459 20 S N 4.084 119.788 115.700 0.006 0.000 2.549 20 S HA 0.328 4.798 4.470 -0.000 0.000 0.283 20 S C 0.137 174.743 174.600 0.011 0.000 1.320 20 S CA -0.312 57.891 58.200 0.005 0.000 1.058 20 S CB 0.609 63.805 63.200 -0.007 0.000 0.882 20 S HN 0.903 nan 8.310 nan 0.000 0.498 21 T N 2.175 116.740 114.554 0.019 0.000 2.855 21 T HA 0.573 4.923 4.350 -0.000 0.000 0.275 21 T C 1.726 176.440 174.700 0.023 0.000 1.022 21 T CA -0.281 61.835 62.100 0.026 0.000 0.977 21 T CB -0.154 68.732 68.868 0.031 0.000 1.559 21 T HN 0.686 nan 8.240 nan 0.000 0.600 22 G N -0.214 108.603 108.800 0.028 0.000 2.498 22 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.219 22 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.219 22 G C 1.277 176.199 174.900 0.038 0.000 1.119 22 G CA 0.451 45.569 45.100 0.030 0.000 0.766 22 G HN 0.389 nan 8.290 nan 0.000 0.552 23 L N 0.840 122.084 121.223 0.035 0.000 2.046 23 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 23 L C 2.224 179.121 176.870 0.044 0.000 1.077 23 L CA 1.602 56.466 54.840 0.039 0.000 0.747 23 L CB -0.397 41.674 42.059 0.021 0.000 0.896 23 L HN 0.053 nan 8.230 nan 0.000 0.432 24 D N -0.715 119.704 120.400 0.031 0.000 2.264 24 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 24 D C 2.226 178.553 176.300 0.045 0.000 0.966 24 D CA 1.078 55.097 54.000 0.031 0.000 0.864 24 D CB -0.100 40.709 40.800 0.015 0.000 0.933 24 D HN 0.313 nan 8.370 nan 0.000 0.499 25 A N 0.005 122.852 122.820 0.043 0.000 1.969 25 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 25 A C 1.913 179.539 177.584 0.071 0.000 1.169 25 A CA 0.891 52.955 52.037 0.045 0.000 0.635 25 A CB -0.413 18.607 19.000 0.033 0.000 0.810 25 A HN 0.146 nan 8.150 nan 0.000 0.445 26 L N -0.379 120.906 121.223 0.103 0.000 2.072 26 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 26 L C 2.317 179.367 176.870 0.299 0.000 1.079 26 L CA 1.237 56.185 54.840 0.179 0.000 0.752 26 L CB -0.560 41.627 42.059 0.213 0.000 0.906 26 L HN 0.352 nan 8.230 nan 0.000 0.436 27 I N -0.540 120.160 120.570 0.218 0.000 2.248 27 I HA -0.372 3.798 4.170 -0.000 0.000 0.248 27 I C 2.589 178.824 176.117 0.198 0.000 1.107 27 I CA 1.604 63.022 61.300 0.197 0.000 1.373 27 I CB -0.430 37.607 38.000 0.062 0.000 1.055 27 I HN 0.409 nan 8.210 nan 0.000 0.418 28 S N 0.766 116.542 115.700 0.127 0.000 2.382 28 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 28 S C 2.187 176.841 174.600 0.089 0.000 1.027 28 S CA 1.069 59.322 58.200 0.088 0.000 0.991 28 S CB -1.283 61.947 63.200 0.051 0.000 0.823 28 S HN 0.490 nan 8.310 nan 0.000 0.469 29 G N 0.293 109.146 108.800 0.089 0.000 2.418 29 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 29 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 29 G C 1.042 175.927 174.900 -0.026 0.000 1.158 29 G CA 0.697 45.799 45.100 0.004 0.000 0.771 29 G HN 0.651 nan 8.290 nan 0.000 0.545 30 W N 0.936 122.234 121.300 -0.003 0.000 2.402 30 W HA 0.231 4.891 4.660 -0.000 0.000 0.286 30 W C 2.934 179.451 176.519 -0.003 0.000 1.221 30 W CA 0.915 58.259 57.345 -0.002 0.000 1.257 30 W CB -0.144 29.315 29.460 -0.002 0.000 1.120 30 W HN 0.257 nan 8.180 nan 0.000 0.551 31 A N 0.390 123.336 122.820 0.209 0.000 1.930 31 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 31 A C 1.979 179.603 177.584 0.065 0.000 1.175 31 A CA 1.366 53.472 52.037 0.116 0.000 0.627 31 A CB -0.563 18.488 19.000 0.085 0.000 0.815 31 A HN 0.276 nan 8.150 nan 0.000 0.443 32 R N -1.116 119.409 120.500 0.042 0.000 2.075 32 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 32 R C 2.014 178.309 176.300 -0.009 0.000 1.126 32 R CA 1.265 57.369 56.100 0.007 0.000 0.963 32 R CB -0.562 29.731 30.300 -0.011 0.000 0.858 32 R HN 0.360 nan 8.270 nan 0.000 0.435 33 V N 1.378 121.275 119.914 -0.028 0.000 2.626 33 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 33 V C 1.558 177.649 176.094 -0.004 0.000 1.067 33 V CA 1.772 64.042 62.300 -0.050 0.000 1.081 33 V CB -0.143 31.600 31.823 -0.134 0.000 0.686 33 V HN 0.319 nan 8.190 nan 0.000 0.468 34 E N -0.667 119.555 120.200 0.036 0.000 2.106 34 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 34 E C 2.245 178.860 176.600 0.026 0.000 0.984 34 E CA 1.459 57.887 56.400 0.046 0.000 0.806 34 E CB -0.106 29.636 29.700 0.069 0.000 0.750 34 E HN 0.700 nan 8.360 nan 0.000 0.458 35 Q N 0.198 120.009 119.800 0.019 0.000 2.167 35 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 35 Q C 2.176 178.177 176.000 0.002 0.000 0.970 35 Q CA 0.821 56.630 55.803 0.011 0.000 0.855 35 Q CB 0.029 28.772 28.738 0.009 0.000 0.911 35 Q HN 0.344 nan 8.270 nan 0.000 0.438 36 I N 0.699 121.267 120.570 -0.004 0.000 2.252 36 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 36 I C 2.032 178.145 176.117 -0.007 0.000 1.102 36 I CA 1.213 62.507 61.300 -0.011 0.000 1.385 36 I CB -0.125 37.861 38.000 -0.023 0.000 1.064 36 I HN 0.117 nan 8.210 nan 0.000 0.414 37 K N 0.878 121.277 120.400 -0.002 0.000 2.097 37 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 37 K C 2.230 178.833 176.600 0.005 0.000 1.050 37 K CA 1.400 57.689 56.287 0.003 0.000 0.938 37 K CB -0.235 32.272 32.500 0.011 0.000 0.718 37 K HN 0.285 nan 8.250 nan 0.000 0.442 38 A N 1.403 124.228 122.820 0.008 0.000 1.969 38 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 38 A C 2.313 179.900 177.584 0.004 0.000 1.169 38 A CA 1.651 53.693 52.037 0.008 0.000 0.635 38 A CB -0.527 18.479 19.000 0.010 0.000 0.810 38 A HN 0.322 nan 8.150 nan 0.000 0.445 39 A N 0.046 122.867 122.820 0.001 0.000 1.930 39 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 39 A C 2.079 179.662 177.584 -0.001 0.000 1.175 39 A CA 1.664 53.701 52.037 -0.001 0.000 0.627 39 A CB -0.351 18.647 19.000 -0.003 0.000 0.815 39 A HN 0.533 nan 8.150 nan 0.000 0.443 40 K N -0.220 120.179 120.400 -0.002 0.000 2.155 40 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 40 K C 2.174 178.774 176.600 0.000 0.000 1.052 40 K CA 0.900 57.186 56.287 -0.002 0.000 0.948 40 K CB -0.242 32.256 32.500 -0.003 0.000 0.728 40 K HN 0.425 nan 8.250 nan 0.000 0.448 41 A N 1.523 124.344 122.820 0.002 0.000 1.969 41 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 41 A C 2.191 179.776 177.584 0.003 0.000 1.169 41 A CA 1.870 53.909 52.037 0.003 0.000 0.635 41 A CB -0.526 18.477 19.000 0.006 0.000 0.810 41 A HN 0.370 nan 8.150 nan 0.000 0.445 42 S N -0.839 114.862 115.700 0.002 0.000 2.402 42 S HA -0.021 4.449 4.470 -0.000 0.000 0.229 42 S C 0.883 175.483 174.600 0.001 0.000 1.021 42 S CA 1.147 59.348 58.200 0.002 0.000 0.974 42 S CB -0.664 62.537 63.200 0.001 0.000 0.800 42 S HN 0.394 nan 8.310 nan 0.000 0.484 43 T N 1.078 115.632 114.554 0.000 0.000 2.867 43 T HA 0.602 4.952 4.350 -0.000 0.000 0.282 43 T C 1.352 176.052 174.700 -0.000 0.000 1.000 43 T CA -0.253 61.847 62.100 -0.000 0.000 1.042 43 T CB 1.568 70.435 68.868 -0.001 0.000 0.973 43 T HN 0.264 nan 8.240 nan 0.000 0.465 44 G N 0.751 109.551 108.800 -0.000 0.000 2.443 44 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 44 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 44 G C 1.198 176.097 174.900 -0.001 0.000 1.131 44 G CA 0.384 45.484 45.100 -0.000 0.000 0.775 44 G HN 0.724 nan 8.290 nan 0.000 0.547 45 Q N 0.010 119.809 119.800 -0.001 0.000 2.224 45 Q HA -0.002 4.338 4.340 -0.000 0.000 0.203 45 Q C 2.751 178.750 176.000 -0.002 0.000 0.970 45 Q CA 0.911 56.713 55.803 -0.002 0.000 0.865 45 Q CB -0.184 28.552 28.738 -0.002 0.000 0.922 45 Q HN 0.459 nan 8.270 nan 0.000 0.445 46 G N 0.818 109.617 108.800 -0.002 0.000 2.403 46 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 46 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 46 G C 1.367 176.266 174.900 -0.001 0.000 1.154 46 G CA 0.178 45.277 45.100 -0.002 0.000 0.784 46 G HN 0.173 nan 8.290 nan 0.000 0.538 47 R N -0.404 120.096 120.500 -0.000 0.000 2.075 47 R HA 0.027 4.367 4.340 -0.000 0.000 0.232 47 R C 2.506 178.806 176.300 0.000 0.000 1.126 47 R CA 0.997 57.098 56.100 0.001 0.000 0.963 47 R CB -0.621 29.680 30.300 0.001 0.000 0.858 47 R HN 0.266 nan 8.270 nan 0.000 0.435 48 V N 1.361 121.275 119.914 -0.000 0.000 2.667 48 V HA -0.179 3.941 4.120 -0.000 0.000 0.252 48 V C 1.564 177.657 176.094 -0.001 0.000 1.065 48 V CA 1.709 64.009 62.300 -0.001 0.000 1.083 48 V CB -0.130 31.692 31.823 -0.001 0.000 0.692 48 V HN 0.306 nan 8.190 nan 0.000 0.468 49 E N -0.591 119.608 120.200 -0.002 0.000 2.106 49 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 49 E C 2.176 178.774 176.600 -0.002 0.000 0.984 49 E CA 1.368 57.767 56.400 -0.003 0.000 0.806 49 E CB -0.082 29.616 29.700 -0.004 0.000 0.750 49 E HN 0.697 nan 8.360 nan 0.000 0.458 50 Q N -0.217 119.583 119.800 -0.001 0.000 2.378 50 Q HA 0.029 4.369 4.340 -0.000 0.000 0.205 50 Q C 1.928 177.929 176.000 0.000 0.000 0.954 50 Q CA 0.659 56.462 55.803 -0.000 0.000 0.901 50 Q CB 0.184 28.922 28.738 0.001 0.000 0.981 50 Q HN 0.186 nan 8.270 nan 0.000 0.483 51 A N 0.613 123.433 122.820 0.000 0.000 2.119 51 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 51 A C 1.489 179.074 177.584 0.000 0.000 1.153 51 A CA 0.694 52.731 52.037 0.001 0.000 0.692 51 A CB -0.185 18.816 19.000 0.000 0.000 0.799 51 A HN 0.277 nan 8.150 nan 0.000 0.458 52 M N 1.123 120.723 119.600 -0.000 0.000 3.057 52 M HA 0.113 4.593 4.480 -0.000 0.000 0.246 52 M C -0.790 175.510 176.300 -0.001 0.000 1.289 52 M CA 0.274 55.574 55.300 -0.001 0.000 1.161 52 M CB -0.186 32.413 32.600 -0.002 0.000 1.302 52 M HN 0.034 nan 8.290 nan 0.000 0.483 53 T N 2.337 116.891 114.554 0.000 0.000 2.912 53 T HA 0.466 4.816 4.350 -0.000 0.000 0.326 53 T C -2.176 172.525 174.700 0.002 0.000 1.080 53 T CA -1.016 61.084 62.100 0.001 0.000 1.000 53 T CB 0.978 69.847 68.868 0.001 0.000 1.008 53 T HN 0.245 nan 8.240 nan 0.000 0.473 54 P HA 0.551 nan 4.420 nan 0.000 0.293 54 P C -0.927 176.375 177.300 0.003 0.000 1.291 54 P CA -0.756 62.346 63.100 0.002 0.000 0.867 54 P CB 1.629 33.330 31.700 0.001 0.000 1.074 55 E N 1.570 121.772 120.200 0.003 0.000 2.129 55 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 55 E C -0.760 175.842 176.600 0.004 0.000 0.900 55 E CA -0.542 55.861 56.400 0.004 0.000 0.755 55 E CB 1.170 30.873 29.700 0.005 0.000 1.117 55 E HN 0.295 nan 8.360 nan 0.000 0.410 56 L N 1.637 122.863 121.223 0.004 0.000 2.277 56 L HA 0.295 4.635 4.340 -0.000 0.000 0.254 56 L C 0.563 177.435 176.870 0.004 0.000 1.044 56 L CA -0.519 54.323 54.840 0.004 0.000 0.842 56 L CB 1.298 43.358 42.059 0.003 0.000 1.422 56 L HN 0.302 nan 8.230 nan 0.000 0.422 57 D N -0.572 119.830 120.400 0.004 0.000 2.269 57 D HA 0.009 4.649 4.640 -0.000 0.000 0.208 57 D C -0.184 176.118 176.300 0.004 0.000 0.963 57 D CA 1.070 55.073 54.000 0.004 0.000 0.864 57 D CB -0.043 40.759 40.800 0.004 0.000 0.936 57 D HN 0.364 nan 8.370 nan 0.000 0.505 58 N N -0.773 117.929 118.700 0.003 0.000 2.384 58 N HA 0.696 5.436 4.740 -0.000 0.000 0.301 58 N C -0.163 175.348 175.510 0.003 0.000 1.133 58 N CA -0.440 52.612 53.050 0.003 0.000 0.853 58 N CB 2.392 40.880 38.487 0.002 0.000 1.241 58 N HN 0.003 nan 8.380 nan 0.000 0.502 59 G N -1.235 107.567 108.800 0.003 0.000 2.547 59 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 59 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 59 G C -1.688 173.213 174.900 0.002 0.000 1.471 59 G CA -0.702 44.399 45.100 0.002 0.000 0.798 59 G HN 0.613 nan 8.290 nan 0.000 0.504 60 A N -0.347 122.474 122.820 0.001 0.000 2.362 60 A HA 0.802 5.122 4.320 -0.000 0.000 0.276 60 A C 0.614 178.198 177.584 0.001 0.000 1.153 60 A CA 0.542 52.580 52.037 0.001 0.000 0.813 60 A CB 0.412 19.412 19.000 -0.000 0.000 1.081 60 A HN 2.174 nan 8.150 nan 0.000 0.507 61 A N 2.074 124.894 122.820 0.001 0.000 2.350 61 A HA 0.727 5.047 4.320 -0.000 0.000 0.324 61 A C -0.700 176.885 177.584 0.001 0.000 1.118 61 A CA -0.560 51.478 52.037 0.002 0.000 0.783 61 A CB 1.486 20.488 19.000 0.003 0.000 1.236 61 A HN 1.963 nan 8.150 nan 0.000 0.457 62 V N 2.681 122.596 119.914 0.001 0.000 2.733 62 V HA 0.781 4.901 4.120 -0.000 0.000 0.306 62 V C -1.581 174.514 176.094 0.001 0.000 1.084 62 V CA -0.346 61.954 62.300 0.000 0.000 0.905 62 V CB 1.748 33.571 31.823 -0.001 0.000 1.010 62 V HN 1.645 nan 8.190 nan 0.000 0.424 63 V N 6.801 126.715 119.914 0.001 0.000 2.789 63 V HA 0.885 5.005 4.120 -0.000 0.000 0.300 63 V C -1.721 174.374 176.094 0.002 0.000 1.184 63 V CA 0.315 62.617 62.300 0.002 0.000 0.930 63 V CB 1.767 33.592 31.823 0.004 0.000 1.041 63 V HN 1.522 nan 8.190 nan 0.000 0.430 64 V N 5.385 125.300 119.914 0.002 0.000 3.177 64 V HA 0.558 4.678 4.120 -0.000 0.000 0.287 64 V C -0.684 175.411 176.094 0.002 0.000 1.465 64 V CA -0.448 61.853 62.300 0.002 0.000 1.020 64 V CB 2.547 34.371 31.823 0.001 0.000 1.152 64 V HN 1.030 nan 8.190 nan 0.000 0.448 65 E N 2.587 122.789 120.200 0.002 0.000 2.349 65 E HA 0.783 5.133 4.350 -0.000 0.000 0.262 65 E C -0.176 176.425 176.600 0.001 0.000 1.088 65 E CA 0.147 56.549 56.400 0.002 0.000 0.899 65 E CB 1.876 31.578 29.700 0.003 0.000 1.044 65 E HN 1.106 nan 8.360 nan 0.000 0.420 66 A N 0.000 122.821 122.820 0.001 0.000 2.254 66 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 66 A CA 0.000 52.037 52.037 0.000 0.000 0.836 66 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 66 A HN 0.000 nan 8.150 nan 0.000 0.486