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 1swh_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES XXXNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAFKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.907 3.960 -0.089 0.000 0.244 16 G C 0.000 174.847 174.900 -0.089 0.000 0.946 16 G CA 0.000 45.082 45.100 -0.029 0.000 0.502 17 I N 1.512 121.883 120.570 -0.331 0.000 2.585 17 I HA 0.090 4.207 4.170 -0.089 0.000 0.254 17 I C 1.294 177.450 176.117 0.066 0.000 1.129 17 I CA 0.802 62.000 61.300 -0.171 0.000 1.455 17 I CB 0.019 37.696 38.000 -0.539 0.000 1.111 17 I HN -0.054 nan 8.210 nan 0.000 0.433 18 T N 2.059 116.559 114.554 -0.090 0.000 2.871 18 T HA 0.396 4.693 4.350 -0.089 0.000 0.296 18 T C 0.324 174.980 174.700 -0.074 0.000 0.998 18 T CA 0.939 62.996 62.100 -0.070 0.000 1.162 18 T CB 0.211 69.026 68.868 -0.088 0.000 0.947 18 T HN 0.671 nan 8.240 nan 0.000 0.536 19 G N 2.877 111.617 108.800 -0.099 0.000 2.320 19 G HA2 0.215 4.122 3.960 -0.089 0.000 0.274 19 G HA3 0.215 4.122 3.960 -0.089 0.000 0.274 19 G C -0.918 173.783 174.900 -0.332 0.000 1.324 19 G CA -0.917 44.040 45.100 -0.239 0.000 0.957 19 G HN 0.642 nan 8.290 nan 0.000 0.481 20 T N 0.823 115.055 114.554 -0.537 0.000 2.767 20 T HA 0.589 4.886 4.350 -0.089 0.000 0.284 20 T C -1.109 172.952 174.700 -1.066 0.000 0.973 20 T CA 0.226 61.931 62.100 -0.658 0.000 0.996 20 T CB 0.800 69.356 68.868 -0.519 0.000 0.927 20 T HN 0.443 nan 8.240 nan 0.000 0.456 21 W N 2.216 122.893 121.300 -1.039 0.000 2.761 21 W HA 0.634 5.241 4.660 -0.088 0.000 0.340 21 W C -1.103 174.932 176.519 -0.806 0.000 1.072 21 W CA -0.910 55.868 57.345 -0.945 0.000 1.215 21 W CB 1.278 29.871 29.460 -1.445 0.000 1.420 21 W HN 0.566 nan 8.180 nan 0.000 0.519 22 Y N 2.417 122.862 120.300 0.242 0.000 2.425 22 Y HA 0.308 4.805 4.550 -0.089 0.000 0.344 22 Y C 0.418 176.524 175.900 0.343 0.000 0.969 22 Y CA -1.361 56.885 58.100 0.245 0.000 1.052 22 Y CB 1.281 39.794 38.460 0.088 0.000 1.215 22 Y HN 0.422 nan 8.280 nan 0.000 0.451 23 N N 0.620 119.563 118.700 0.405 0.000 2.491 23 N HA 0.127 4.814 4.740 -0.089 0.000 0.279 23 N C 0.404 175.981 175.510 0.111 0.000 1.236 23 N CA -0.589 52.506 53.050 0.074 0.000 0.982 23 N CB 0.707 39.124 38.487 -0.117 0.000 1.194 23 N HN 0.514 nan 8.380 nan 0.000 0.582 24 Q N -0.339 119.492 119.800 0.051 0.000 2.364 24 Q HA 0.084 4.371 4.340 -0.089 0.000 0.207 24 Q C 0.836 176.877 176.000 0.068 0.000 0.970 24 Q CA 0.785 56.626 55.803 0.063 0.000 0.888 24 Q CB -0.402 28.369 28.738 0.055 0.000 0.951 24 Q HN 0.578 nan 8.270 nan 0.000 0.469 25 L N -0.440 120.834 121.223 0.084 0.000 2.685 25 L HA 0.225 4.512 4.340 -0.089 0.000 0.233 25 L C 1.228 178.147 176.870 0.081 0.000 1.173 25 L CA 0.668 55.555 54.840 0.080 0.000 0.961 25 L CB 0.170 42.283 42.059 0.091 0.000 1.217 25 L HN 0.346 nan 8.230 nan 0.000 0.478 26 G N -1.952 106.903 108.800 0.091 0.000 3.079 26 G HA2 -0.315 3.592 3.960 -0.089 0.000 0.214 26 G HA3 -0.315 3.592 3.960 -0.089 0.000 0.214 26 G C 0.606 175.584 174.900 0.129 0.000 1.335 26 G CA 0.008 45.159 45.100 0.086 0.000 0.822 26 G HN 0.231 nan 8.290 nan 0.000 0.545 27 S N 1.830 117.594 115.700 0.107 0.000 2.806 27 S HA 0.351 4.767 4.470 -0.089 0.000 0.334 27 S C 0.340 174.985 174.600 0.075 0.000 1.226 27 S CA 1.373 59.594 58.200 0.035 0.000 1.017 27 S CB 0.324 63.570 63.200 0.076 0.000 0.712 27 S HN 1.006 nan 8.310 nan 0.000 0.491 28 T N 4.278 118.772 114.554 -0.100 0.000 2.861 28 T HA 0.612 4.909 4.350 -0.089 0.000 0.287 28 T C -0.665 173.958 174.700 -0.127 0.000 1.003 28 T CA -0.572 61.486 62.100 -0.070 0.000 0.977 28 T CB 0.888 69.737 68.868 -0.031 0.000 0.996 28 T HN 0.481 nan 8.240 nan 0.000 0.448 29 F N 1.552 121.357 119.950 -0.243 0.000 2.547 29 F HA 0.838 5.312 4.527 -0.088 0.000 0.316 29 F C -1.705 173.954 175.800 -0.235 0.000 1.121 29 F CA -1.810 56.037 58.000 -0.254 0.000 0.911 29 F CB 0.610 39.424 39.000 -0.311 0.000 1.179 29 F HN 0.354 nan 8.300 nan 0.000 0.443 30 I N 5.915 126.468 120.570 -0.028 0.000 2.328 30 I HA 0.548 4.665 4.170 -0.089 0.000 0.287 30 I C -0.495 175.619 176.117 -0.005 0.000 1.012 30 I CA -0.905 60.345 61.300 -0.083 0.000 1.195 30 I CB 1.534 39.485 38.000 -0.082 0.000 1.350 30 I HN 0.665 nan 8.210 nan 0.000 0.464 31 V N 1.516 121.428 119.914 -0.004 0.000 2.769 31 V HA 0.704 4.771 4.120 -0.089 0.000 0.312 31 V C -0.116 175.945 176.094 -0.055 0.000 1.061 31 V CA -0.422 61.858 62.300 -0.033 0.000 0.931 31 V CB 1.741 33.531 31.823 -0.056 0.000 1.010 31 V HN 0.610 nan 8.190 nan 0.000 0.433 32 T N 3.061 117.577 114.554 -0.063 0.000 2.792 32 T HA 0.714 5.011 4.350 -0.089 0.000 0.280 32 T C 0.064 174.725 174.700 -0.066 0.000 0.990 32 T CA 0.057 62.121 62.100 -0.060 0.000 0.960 32 T CB 1.382 70.228 68.868 -0.036 0.000 0.939 32 T HN 1.290 nan 8.240 nan 0.000 0.439 33 A N 3.147 125.904 122.820 -0.106 0.000 2.316 33 A HA 0.667 4.934 4.320 -0.089 0.000 0.311 33 A C 0.918 178.544 177.584 0.070 0.000 1.339 33 A CA -0.593 51.380 52.037 -0.106 0.000 0.960 33 A CB -0.140 18.556 19.000 -0.508 0.000 1.152 33 A HN 0.926 nan 8.150 nan 0.000 0.547 34 G N 0.724 109.619 108.800 0.159 0.000 2.594 34 G HA2 0.438 4.344 3.960 -0.089 0.000 0.243 34 G HA3 0.438 4.344 3.960 -0.089 0.000 0.243 34 G C 1.116 176.116 174.900 0.167 0.000 1.229 34 G CA 0.105 45.281 45.100 0.126 0.000 0.843 34 G HN 1.252 nan 8.290 nan 0.000 0.578 35 A N 0.358 123.233 122.820 0.090 0.000 1.972 35 A HA -0.027 4.240 4.320 -0.089 0.000 0.219 35 A C 1.498 179.098 177.584 0.027 0.000 1.169 35 A CA 1.906 53.988 52.037 0.075 0.000 0.635 35 A CB -0.078 18.946 19.000 0.040 0.000 0.810 35 A HN 0.551 nan 8.150 nan 0.000 0.446 36 D N -2.178 118.217 120.400 -0.008 0.000 3.088 36 D HA 0.424 5.011 4.640 -0.089 0.000 0.310 36 D C 0.784 176.994 176.300 -0.150 0.000 1.351 36 D CA 0.659 54.612 54.000 -0.079 0.000 0.921 36 D CB -0.426 40.343 40.800 -0.052 0.000 1.045 36 D HN 0.454 nan 8.370 nan 0.000 0.504 37 G N 0.388 109.007 108.800 -0.301 0.000 2.176 37 G HA2 -0.141 3.766 3.960 -0.089 0.000 0.232 37 G HA3 -0.141 3.766 3.960 -0.089 0.000 0.232 37 G C 0.575 175.414 174.900 -0.101 0.000 0.986 37 G CA -0.075 44.706 45.100 -0.532 0.000 0.643 37 G HN 0.753 nan 8.290 nan 0.000 0.522 38 A N -0.075 122.790 122.820 0.076 0.000 2.371 38 A HA 0.762 5.029 4.320 -0.089 0.000 0.257 38 A C -0.308 177.410 177.584 0.223 0.000 1.089 38 A CA 0.087 52.199 52.037 0.125 0.000 0.794 38 A CB 0.903 19.944 19.000 0.069 0.000 1.029 38 A HN 0.947 nan 8.150 nan 0.000 0.488 39 L N 2.217 123.526 121.223 0.142 0.000 2.349 39 L HA 0.629 4.916 4.340 -0.089 0.000 0.278 39 L C 0.113 176.982 176.870 -0.002 0.000 0.996 39 L CA 0.360 55.231 54.840 0.052 0.000 0.825 39 L CB 1.825 43.916 42.059 0.053 0.000 1.243 39 L HN 0.889 nan 8.230 nan 0.000 0.412 40 T N 0.487 115.020 114.554 -0.035 0.000 2.952 40 T HA 0.973 5.270 4.350 -0.089 0.000 0.305 40 T C -0.225 174.440 174.700 -0.059 0.000 1.064 40 T CA -0.301 61.778 62.100 -0.036 0.000 1.008 40 T CB 2.067 70.929 68.868 -0.010 0.000 1.078 40 T HN 0.882 nan 8.240 nan 0.000 0.459 41 G N 1.201 109.966 108.800 -0.058 0.000 2.364 41 G HA2 0.673 4.580 3.960 -0.089 0.000 0.286 41 G HA3 0.673 4.580 3.960 -0.089 0.000 0.286 41 G C -0.975 173.916 174.900 -0.015 0.000 1.241 41 G CA -0.140 44.932 45.100 -0.047 0.000 0.887 41 G HN 1.443 nan 8.290 nan 0.000 0.484 42 T N -2.687 111.875 114.554 0.014 0.000 2.909 42 T HA 0.674 4.971 4.350 -0.089 0.000 0.299 42 T C -1.649 173.140 174.700 0.147 0.000 1.073 42 T CA -0.596 61.551 62.100 0.078 0.000 0.999 42 T CB 2.322 71.227 68.868 0.063 0.000 1.098 42 T HN 0.993 nan 8.240 nan 0.000 0.477 43 Y N 1.417 121.773 120.300 0.093 0.000 2.377 43 Y HA 0.640 5.137 4.550 -0.088 0.000 0.339 43 Y C -0.086 175.973 175.900 0.265 0.000 1.011 43 Y CA -0.380 57.816 58.100 0.161 0.000 1.093 43 Y CB 1.586 40.144 38.460 0.163 0.000 1.201 43 Y HN 1.168 nan 8.280 nan 0.000 0.455 44 E N 1.933 122.068 120.200 -0.108 0.000 2.449 44 E HA 0.842 5.138 4.350 -0.089 0.000 0.278 44 E C -1.746 174.799 176.600 -0.090 0.000 1.059 44 E CA -0.717 55.688 56.400 0.008 0.000 0.854 44 E CB 1.708 31.417 29.700 0.014 0.000 1.465 44 E HN 0.468 nan 8.360 nan 0.000 0.462 50 A N 1.185 123.904 122.820 -0.167 0.000 1.958 50 A HA -0.216 4.051 4.320 -0.089 0.000 0.221 50 A C 1.619 179.040 177.584 -0.271 0.000 1.178 50 A CA 2.202 54.114 52.037 -0.208 0.000 0.642 50 A CB -0.774 18.055 19.000 -0.285 0.000 0.816 50 A HN 0.806 nan 8.150 nan 0.000 0.453 51 E N -0.100 119.897 120.200 -0.337 0.000 2.265 51 E HA -0.033 4.263 4.350 -0.089 0.000 0.196 51 E C 1.225 177.728 176.600 -0.163 0.000 0.996 51 E CA 1.169 57.408 56.400 -0.269 0.000 0.832 51 E CB -0.002 29.568 29.700 -0.216 0.000 0.756 51 E HN 0.497 nan 8.360 nan 0.000 0.491 52 S N -0.305 115.305 115.700 -0.150 0.000 2.664 52 S HA 0.231 4.648 4.470 -0.089 0.000 0.245 52 S C 0.105 174.642 174.600 -0.106 0.000 1.019 52 S CA -0.481 57.691 58.200 -0.046 0.000 0.996 52 S CB 0.365 63.601 63.200 0.060 0.000 0.878 52 S HN 0.028 nan 8.310 nan 0.000 0.493 53 R N 1.203 121.493 120.500 -0.350 0.000 2.445 53 R HA 0.574 4.860 4.340 -0.089 0.000 0.308 53 R C -1.825 174.239 176.300 -0.394 0.000 0.961 53 R CA -0.286 55.700 56.100 -0.190 0.000 0.862 53 R CB 0.646 30.901 30.300 -0.074 0.000 1.144 53 R HN 0.117 nan 8.270 nan 0.000 0.447 54 Y N 1.859 122.280 120.300 0.202 0.000 2.534 54 Y HA 0.324 4.821 4.550 -0.087 0.000 0.345 54 Y C -0.409 175.559 175.900 0.113 0.000 1.031 54 Y CA -1.150 57.054 58.100 0.173 0.000 1.022 54 Y CB 1.728 40.327 38.460 0.232 0.000 1.292 54 Y HN 0.166 nan 8.280 nan 0.000 0.459 55 V N 4.337 124.375 119.914 0.207 0.000 2.655 55 V HA 0.175 4.242 4.120 -0.089 0.000 0.300 55 V C -0.136 176.000 176.094 0.070 0.000 1.044 55 V CA -0.072 62.292 62.300 0.106 0.000 1.095 55 V CB 0.433 32.297 31.823 0.068 0.000 0.952 55 V HN 0.581 nan 8.190 nan 0.000 0.485 56 L N 3.558 124.794 121.223 0.022 0.000 2.342 56 L HA 1.005 5.292 4.340 -0.089 0.000 0.271 56 L C -0.425 176.430 176.870 -0.026 0.000 1.008 56 L CA -0.029 54.797 54.840 -0.025 0.000 0.818 56 L CB 2.357 44.328 42.059 -0.147 0.000 1.296 56 L HN 0.547 nan 8.230 nan 0.000 0.427 57 T N 0.984 115.549 114.554 0.019 0.000 2.956 57 T HA 0.873 5.169 4.350 -0.089 0.000 0.312 57 T C -0.554 174.205 174.700 0.099 0.000 1.151 57 T CA 0.129 62.249 62.100 0.032 0.000 1.024 57 T CB 1.356 70.240 68.868 0.028 0.000 1.140 57 T HN 1.337 nan 8.240 nan 0.000 0.473 58 G N 2.638 111.499 108.800 0.102 0.000 2.634 58 G HA2 0.729 4.636 3.960 -0.089 0.000 0.309 58 G HA3 0.729 4.636 3.960 -0.089 0.000 0.309 58 G C -1.986 172.998 174.900 0.140 0.000 1.299 58 G CA -0.764 44.433 45.100 0.162 0.000 0.798 58 G HN 0.704 nan 8.290 nan 0.000 0.490 59 R N -1.126 119.475 120.500 0.169 0.000 2.774 59 R HA 0.577 4.864 4.340 -0.089 0.000 0.272 59 R C -1.685 174.754 176.300 0.232 0.000 1.000 59 R CA -0.666 55.523 56.100 0.148 0.000 0.906 59 R CB 1.865 32.201 30.300 0.060 0.000 1.227 59 R HN 0.873 nan 8.270 nan 0.000 0.468 60 Y N -2.124 118.200 120.300 0.041 0.000 2.588 60 Y HA 0.423 4.920 4.550 -0.089 0.000 0.343 60 Y C -0.759 175.161 175.900 0.033 0.000 1.065 60 Y CA -1.596 56.531 58.100 0.044 0.000 1.038 60 Y CB 1.089 39.566 38.460 0.030 0.000 1.297 60 Y HN 0.436 nan 8.280 nan 0.000 0.467 61 D N 1.635 122.034 120.400 -0.002 0.000 2.342 61 D HA 0.090 4.676 4.640 -0.089 0.000 0.260 61 D C 0.710 176.916 176.300 -0.158 0.000 1.278 61 D CA 0.533 54.482 54.000 -0.085 0.000 0.910 61 D CB 0.853 41.681 40.800 0.046 0.000 1.079 61 D HN 0.691 nan 8.370 nan 0.000 0.496 62 S N 2.337 117.820 115.700 -0.361 0.000 2.701 62 S HA 0.264 4.681 4.470 -0.089 0.000 0.220 62 S C 0.693 175.274 174.600 -0.032 0.000 0.954 62 S CA -0.117 57.932 58.200 -0.252 0.000 0.936 62 S CB 0.153 63.156 63.200 -0.328 0.000 0.777 62 S HN 0.475 nan 8.310 nan 0.000 0.518 63 A N 2.069 124.884 122.820 -0.008 0.000 3.474 63 A HA 0.549 4.816 4.320 -0.089 0.000 0.251 63 A C -2.677 174.933 177.584 0.044 0.000 1.062 63 A CA -1.129 50.922 52.037 0.024 0.000 0.945 63 A CB 0.304 19.305 19.000 0.002 0.000 1.296 63 A HN 0.391 nan 8.150 nan 0.000 0.592 64 P HA 0.388 nan 4.420 nan 0.000 0.271 64 P C 0.491 177.831 177.300 0.067 0.000 1.244 64 P CA 0.073 63.224 63.100 0.085 0.000 0.793 64 P CB 0.675 32.452 31.700 0.128 0.000 0.984 65 A N 0.847 123.704 122.820 0.062 0.000 2.406 65 A HA 0.320 4.586 4.320 -0.089 0.000 0.243 65 A C 1.094 178.711 177.584 0.054 0.000 1.082 65 A CA 0.346 52.413 52.037 0.050 0.000 0.786 65 A CB -0.579 18.447 19.000 0.043 0.000 1.029 65 A HN 0.614 nan 8.150 nan 0.000 0.495 66 T N -1.265 113.315 114.554 0.044 0.000 3.092 66 T HA 0.108 4.405 4.350 -0.089 0.000 0.258 66 T C 0.335 175.058 174.700 0.039 0.000 1.031 66 T CA 0.496 62.623 62.100 0.045 0.000 0.925 66 T CB -0.177 68.714 68.868 0.039 0.000 1.036 66 T HN 0.745 nan 8.240 nan 0.000 0.544 67 D N 1.826 122.247 120.400 0.036 0.000 2.358 67 D HA 0.180 4.766 4.640 -0.089 0.000 0.241 67 D C 1.690 178.008 176.300 0.031 0.000 1.094 67 D CA 0.453 54.471 54.000 0.030 0.000 0.907 67 D CB -0.990 39.827 40.800 0.028 0.000 0.893 67 D HN 0.471 nan 8.370 nan 0.000 0.528 68 G N -0.721 108.101 108.800 0.037 0.000 2.162 68 G HA2 -0.299 3.608 3.960 -0.089 0.000 0.260 68 G HA3 -0.299 3.608 3.960 -0.089 0.000 0.260 68 G C 0.388 175.309 174.900 0.035 0.000 0.976 68 G CA 0.308 45.428 45.100 0.034 0.000 0.655 68 G HN 0.454 nan 8.290 nan 0.000 0.533 69 S N 0.156 115.881 115.700 0.042 0.000 2.593 69 S HA 0.573 4.990 4.470 -0.089 0.000 0.269 69 S C 1.198 175.834 174.600 0.060 0.000 1.334 69 S CA 0.134 58.361 58.200 0.045 0.000 1.015 69 S CB 1.291 64.519 63.200 0.046 0.000 0.912 69 S HN 1.184 nan 8.310 nan 0.000 0.541 70 G N 0.538 109.374 108.800 0.061 0.000 2.588 70 G HA2 0.445 4.351 3.960 -0.089 0.000 0.281 70 G HA3 0.445 4.351 3.960 -0.089 0.000 0.281 70 G C -0.757 174.225 174.900 0.137 0.000 1.236 70 G CA -0.489 44.662 45.100 0.085 0.000 0.969 70 G HN 0.576 nan 8.290 nan 0.000 0.504 71 T N 0.738 115.421 114.554 0.214 0.000 2.756 71 T HA 0.554 4.851 4.350 -0.089 0.000 0.290 71 T C 0.501 175.338 174.700 0.229 0.000 0.985 71 T CA -0.034 62.215 62.100 0.250 0.000 0.955 71 T CB 1.108 70.186 68.868 0.350 0.000 0.930 71 T HN 0.796 nan 8.240 nan 0.000 0.451 72 A N 4.137 127.061 122.820 0.175 0.000 2.440 72 A HA 0.657 4.924 4.320 -0.089 0.000 0.251 72 A C -0.230 177.468 177.584 0.191 0.000 1.089 72 A CA -0.246 51.883 52.037 0.153 0.000 0.779 72 A CB -0.356 18.705 19.000 0.102 0.000 1.022 72 A HN 0.775 nan 8.150 nan 0.000 0.492 73 L N -0.180 121.157 121.223 0.189 0.000 2.630 73 L HA 1.044 5.331 4.340 -0.089 0.000 0.258 73 L C 0.006 176.981 176.870 0.175 0.000 1.072 73 L CA -0.181 54.795 54.840 0.227 0.000 0.885 73 L CB 1.082 43.318 42.059 0.294 0.000 1.502 73 L HN 1.088 nan 8.230 nan 0.000 0.406 74 G N -1.649 107.275 108.800 0.207 0.000 2.646 74 G HA2 0.670 4.577 3.960 -0.089 0.000 0.291 74 G HA3 0.670 4.577 3.960 -0.089 0.000 0.291 74 G C -2.530 172.528 174.900 0.263 0.000 1.445 74 G CA -0.136 45.030 45.100 0.111 0.000 0.814 74 G HN 1.370 nan 8.290 nan 0.000 0.495 75 W N -0.748 120.569 121.300 0.028 0.000 3.005 75 W HA 0.802 5.410 4.660 -0.086 0.000 0.343 75 W C -1.197 175.363 176.519 0.069 0.000 1.243 75 W CA -1.237 56.092 57.345 -0.028 0.000 1.186 75 W CB 0.996 30.336 29.460 -0.200 0.000 1.453 75 W HN 0.617 nan 8.180 nan 0.000 0.575 76 T N 1.783 116.491 114.554 0.255 0.000 2.886 76 T HA 0.618 4.915 4.350 -0.089 0.000 0.292 76 T C -1.502 173.270 174.700 0.120 0.000 1.012 76 T CA -0.609 61.569 62.100 0.130 0.000 0.982 76 T CB 1.826 70.708 68.868 0.023 0.000 1.018 76 T HN 0.449 nan 8.240 nan 0.000 0.451 77 V N 2.212 122.134 119.914 0.013 0.000 2.487 77 V HA 0.763 4.830 4.120 -0.089 0.000 0.298 77 V C -0.035 175.729 176.094 -0.550 0.000 1.028 77 V CA -0.987 61.150 62.300 -0.272 0.000 0.860 77 V CB 1.575 33.122 31.823 -0.461 0.000 0.991 77 V HN 1.095 nan 8.190 nan 0.000 0.427 78 A N 4.334 126.916 122.820 -0.398 0.000 2.274 78 A HA 0.767 5.033 4.320 -0.089 0.000 0.309 78 A C -0.534 176.798 177.584 -0.420 0.000 1.226 78 A CA -0.299 51.517 52.037 -0.370 0.000 0.853 78 A CB 0.087 19.008 19.000 -0.132 0.000 1.146 78 A HN 0.652 nan 8.150 nan 0.000 0.518 79 F N 2.305 122.160 119.950 -0.157 0.000 2.659 79 F HA 0.296 4.769 4.527 -0.090 0.000 0.360 79 F C 0.891 176.706 175.800 0.025 0.000 1.218 79 F CA 0.464 58.279 58.000 -0.308 0.000 1.317 79 F CB -0.049 38.720 39.000 -0.384 0.000 1.697 79 F HN 0.522 nan 8.300 nan 0.000 0.637 80 K N 2.536 123.144 120.400 0.346 0.000 2.535 80 K HA 0.388 4.655 4.320 -0.089 0.000 0.250 80 K C -1.146 175.649 176.600 0.325 0.000 0.948 80 K CA -0.544 55.915 56.287 0.286 0.000 0.796 80 K CB 1.543 34.116 32.500 0.122 0.000 1.216 80 K HN 0.445 nan 8.250 nan 0.000 0.432 81 N N 1.434 120.259 118.700 0.209 0.000 3.343 81 N HA 0.232 4.919 4.740 -0.089 0.000 0.330 81 N C 0.087 175.573 175.510 -0.039 0.000 1.560 81 N CA -0.723 52.366 53.050 0.066 0.000 0.752 81 N CB 0.005 38.463 38.487 -0.048 0.000 1.863 81 N HN 0.396 nan 8.380 nan 0.000 0.636 82 N N -0.985 117.602 118.700 -0.189 0.000 2.520 82 N HA -0.067 4.620 4.740 -0.089 0.000 0.185 82 N C 0.124 175.235 175.510 -0.664 0.000 1.068 82 N CA 1.102 53.858 53.050 -0.491 0.000 0.911 82 N CB -0.135 37.893 38.487 -0.766 0.000 0.961 82 N HN 0.523 nan 8.380 nan 0.000 0.446 83 Y N -0.093 120.195 120.300 -0.020 0.000 2.444 83 Y HA 0.272 4.768 4.550 -0.089 0.000 0.252 83 Y C 1.034 176.936 175.900 0.004 0.000 1.091 83 Y CA -0.419 57.672 58.100 -0.014 0.000 1.276 83 Y CB 0.650 39.091 38.460 -0.032 0.000 1.170 83 Y HN -0.042 nan 8.280 nan 0.000 0.517 84 R N -0.154 120.426 120.500 0.135 0.000 2.712 84 R HA 0.411 4.698 4.340 -0.089 0.000 0.272 84 R C -2.116 174.241 176.300 0.095 0.000 1.032 84 R CA -0.853 55.311 56.100 0.107 0.000 0.874 84 R CB 1.236 31.620 30.300 0.141 0.000 1.256 84 R HN -0.067 nan 8.270 nan 0.000 0.468 85 N N 0.108 118.806 118.700 -0.002 0.000 2.533 85 N HA 0.369 5.056 4.740 -0.089 0.000 0.289 85 N C -0.664 174.682 175.510 -0.274 0.000 1.103 85 N CA -0.015 52.953 53.050 -0.137 0.000 0.877 85 N CB 2.203 40.526 38.487 -0.275 0.000 1.419 85 N HN 0.725 nan 8.380 nan 0.000 0.517 86 A N 2.094 124.855 122.820 -0.098 0.000 2.251 86 A HA 0.117 4.384 4.320 -0.089 0.000 0.209 86 A C 0.105 177.687 177.584 -0.002 0.000 1.187 86 A CA 0.244 52.247 52.037 -0.056 0.000 0.823 86 A CB -0.512 18.497 19.000 0.016 0.000 0.846 86 A HN 0.804 nan 8.150 nan 0.000 0.486 87 H N -0.273 118.842 119.070 0.076 0.000 2.692 87 H HA -0.123 4.380 4.556 -0.090 0.000 0.316 87 H C -0.424 174.926 175.328 0.036 0.000 1.176 87 H CA 0.893 56.968 56.048 0.044 0.000 1.142 87 H CB -2.033 27.745 29.762 0.026 0.000 1.475 87 H HN 0.401 nan 8.280 nan 0.000 0.423 88 S N -0.904 114.878 115.700 0.138 0.000 2.564 88 S HA 0.867 5.284 4.470 -0.089 0.000 0.274 88 S C -0.452 174.165 174.600 0.029 0.000 1.124 88 S CA -0.129 58.135 58.200 0.107 0.000 0.869 88 S CB 2.934 66.234 63.200 0.166 0.000 1.105 88 S HN 0.635 nan 8.310 nan 0.000 0.472 89 A N 1.549 124.343 122.820 -0.043 0.000 2.422 89 A HA 0.799 5.066 4.320 -0.089 0.000 0.302 89 A C -0.706 176.753 177.584 -0.207 0.000 1.041 89 A CA -0.618 51.309 52.037 -0.183 0.000 0.708 89 A CB 1.465 20.380 19.000 -0.141 0.000 1.257 89 A HN 0.556 nan 8.150 nan 0.000 0.414 90 T N 2.111 116.447 114.554 -0.363 0.000 2.823 90 T HA 0.684 4.981 4.350 -0.089 0.000 0.279 90 T C 0.040 174.442 174.700 -0.497 0.000 0.998 90 T CA -0.095 61.700 62.100 -0.508 0.000 0.994 90 T CB 1.306 69.681 68.868 -0.822 0.000 0.960 90 T HN 0.990 nan 8.240 nan 0.000 0.448 91 T N 0.432 114.701 114.554 -0.474 0.000 2.829 91 T HA 0.613 4.909 4.350 -0.089 0.000 0.280 91 T C -0.972 173.449 174.700 -0.466 0.000 0.999 91 T CA -0.875 61.035 62.100 -0.317 0.000 0.983 91 T CB 1.115 69.881 68.868 -0.170 0.000 0.968 91 T HN 0.552 nan 8.240 nan 0.000 0.446 92 W N 1.802 122.755 121.300 -0.579 0.000 2.529 92 W HA 0.579 5.189 4.660 -0.083 0.000 0.321 92 W C 0.003 176.183 176.519 -0.565 0.000 1.047 92 W CA -0.878 56.076 57.345 -0.651 0.000 1.216 92 W CB 2.223 30.851 29.460 -1.388 0.000 1.357 92 W HN 0.685 nan 8.180 nan 0.000 0.489 93 S N 1.851 117.493 115.700 -0.097 0.000 2.561 93 S HA 0.862 5.279 4.470 -0.089 0.000 0.303 93 S C -0.079 174.531 174.600 0.016 0.000 1.110 93 S CA -0.053 58.115 58.200 -0.053 0.000 1.034 93 S CB 1.285 64.462 63.200 -0.038 0.000 1.010 93 S HN 0.751 nan 8.310 nan 0.000 0.482 94 G N 2.804 111.636 108.800 0.054 0.000 2.510 94 G HA2 0.536 4.443 3.960 -0.089 0.000 0.277 94 G HA3 0.536 4.443 3.960 -0.089 0.000 0.277 94 G C -2.205 172.776 174.900 0.135 0.000 1.223 94 G CA -0.716 44.448 45.100 0.107 0.000 0.887 94 G HN 0.810 nan 8.290 nan 0.000 0.485 95 Q N -1.165 118.729 119.800 0.157 0.000 2.377 95 Q HA 0.558 4.845 4.340 -0.089 0.000 0.279 95 Q C -1.856 174.258 176.000 0.189 0.000 1.049 95 Q CA -1.053 54.852 55.803 0.170 0.000 0.825 95 Q CB 2.699 31.513 28.738 0.126 0.000 1.401 95 Q HN 0.718 nan 8.270 nan 0.000 0.404 96 Y N 1.624 121.970 120.300 0.077 0.000 2.359 96 Y HA 0.459 4.956 4.550 -0.089 0.000 0.334 96 Y C -1.292 174.659 175.900 0.084 0.000 1.058 96 Y CA -0.383 57.745 58.100 0.046 0.000 1.244 96 Y CB 1.076 39.547 38.460 0.020 0.000 1.187 96 Y HN 0.480 nan 8.280 nan 0.000 0.510 97 V N 7.867 127.479 119.914 -0.504 0.000 2.350 97 V HA 0.489 4.556 4.120 -0.089 0.000 0.285 97 V C 0.723 176.382 176.094 -0.725 0.000 1.014 97 V CA -0.354 61.669 62.300 -0.461 0.000 0.831 97 V CB 0.786 32.517 31.823 -0.153 0.000 1.000 97 V HN 1.074 nan 8.190 nan 0.000 0.433 98 G N 2.734 111.113 108.800 -0.701 0.000 2.588 98 G HA2 0.692 4.599 3.960 -0.089 0.000 0.278 98 G HA3 0.692 4.599 3.960 -0.089 0.000 0.278 98 G C 0.383 175.228 174.900 -0.092 0.000 1.307 98 G CA 0.396 45.275 45.100 -0.368 0.000 1.016 98 G HN 1.515 nan 8.290 nan 0.000 0.503 99 G N -1.926 106.888 108.800 0.023 0.000 2.342 99 G HA2 0.381 4.288 3.960 -0.089 0.000 0.220 99 G HA3 0.381 4.288 3.960 -0.089 0.000 0.220 99 G C 0.934 175.859 174.900 0.042 0.000 1.243 99 G CA 0.698 45.816 45.100 0.031 0.000 1.083 99 G HN 1.638 nan 8.290 nan 0.000 0.500 100 A N -0.728 122.109 122.820 0.030 0.000 1.930 100 A HA 0.420 4.687 4.320 -0.089 0.000 0.215 100 A C 1.574 179.176 177.584 0.029 0.000 1.176 100 A CA 2.358 54.410 52.037 0.025 0.000 0.632 100 A CB -0.171 18.840 19.000 0.018 0.000 0.819 100 A HN 1.040 nan 8.150 nan 0.000 0.445 101 E N 0.567 120.787 120.200 0.034 0.000 2.462 101 E HA 0.520 4.817 4.350 -0.089 0.000 0.255 101 E C 0.085 176.728 176.600 0.071 0.000 1.311 101 E CA 0.005 56.434 56.400 0.049 0.000 1.629 101 E CB -0.612 29.114 29.700 0.043 0.000 1.510 101 E HN 0.475 nan 8.360 nan 0.000 0.438 102 A N 1.923 124.796 122.820 0.089 0.000 2.584 102 A HA 0.228 4.495 4.320 -0.089 0.000 0.239 102 A C 0.058 177.825 177.584 0.305 0.000 1.043 102 A CA 0.542 52.669 52.037 0.150 0.000 0.756 102 A CB 0.213 19.373 19.000 0.267 0.000 0.963 102 A HN 0.506 nan 8.150 nan 0.000 0.511 103 R N 0.736 121.382 120.500 0.244 0.000 2.707 103 R HA 0.583 4.870 4.340 -0.089 0.000 0.272 103 R C -1.437 174.955 176.300 0.153 0.000 1.011 103 R CA -0.627 55.664 56.100 0.320 0.000 0.893 103 R CB 1.978 32.394 30.300 0.193 0.000 1.233 103 R HN 0.682 nan 8.270 nan 0.000 0.464 104 I N 2.167 122.829 120.570 0.152 0.000 2.355 104 I HA 0.319 4.436 4.170 -0.089 0.000 0.288 104 I C -0.633 175.679 176.117 0.325 0.000 0.999 104 I CA -0.870 60.522 61.300 0.152 0.000 1.163 104 I CB 1.569 39.581 38.000 0.019 0.000 1.316 104 I HN 0.331 nan 8.210 nan 0.000 0.454 105 N N 5.315 124.161 118.700 0.243 0.000 2.422 105 N HA 0.418 5.105 4.740 -0.089 0.000 0.266 105 N C -0.345 175.319 175.510 0.256 0.000 1.007 105 N CA -0.221 52.968 53.050 0.231 0.000 0.941 105 N CB 2.027 40.598 38.487 0.140 0.000 1.115 105 N HN 0.662 nan 8.380 nan 0.000 0.492 106 T N -1.112 113.632 114.554 0.318 0.000 2.901 106 T HA 0.463 4.760 4.350 -0.089 0.000 0.293 106 T C -0.540 174.306 174.700 0.244 0.000 1.084 106 T CA -0.928 61.352 62.100 0.300 0.000 1.008 106 T CB 2.211 71.359 68.868 0.467 0.000 1.170 106 T HN 0.228 nan 8.240 nan 0.000 0.509 107 Q N 0.878 120.756 119.800 0.129 0.000 2.301 107 Q HA 0.529 4.815 4.340 -0.089 0.000 0.267 107 Q C -0.977 175.009 176.000 -0.023 0.000 1.035 107 Q CA -0.913 54.886 55.803 -0.007 0.000 0.856 107 Q CB 2.548 31.239 28.738 -0.079 0.000 1.337 107 Q HN 0.887 nan 8.270 nan 0.000 0.450 108 W N 0.943 122.125 121.300 -0.196 0.000 3.083 108 W HA 0.693 5.299 4.660 -0.089 0.000 0.333 108 W C -2.129 174.194 176.519 -0.327 0.000 1.217 108 W CA -0.999 56.087 57.345 -0.432 0.000 1.170 108 W CB 0.785 29.724 29.460 -0.868 0.000 1.437 108 W HN 0.414 nan 8.180 nan 0.000 0.557 109 L N 3.846 125.097 121.223 0.048 0.000 2.376 109 L HA 0.390 4.677 4.340 -0.089 0.000 0.275 109 L C -0.899 176.001 176.870 0.051 0.000 0.987 109 L CA -1.000 53.865 54.840 0.042 0.000 0.828 109 L CB 1.776 43.796 42.059 -0.066 0.000 1.249 109 L HN 0.261 nan 8.230 nan 0.000 0.409 110 L N 3.262 124.588 121.223 0.172 0.000 2.298 110 L HA 0.613 4.900 4.340 -0.089 0.000 0.284 110 L C -0.417 176.461 176.870 0.014 0.000 1.013 110 L CA 0.247 55.100 54.840 0.023 0.000 0.824 110 L CB 1.529 43.587 42.059 -0.001 0.000 1.221 110 L HN 0.446 nan 8.230 nan 0.000 0.418 111 T N 3.525 118.063 114.554 -0.027 0.000 2.797 111 T HA 0.592 4.889 4.350 -0.089 0.000 0.279 111 T C -0.269 174.424 174.700 -0.012 0.000 0.991 111 T CA -0.368 61.717 62.100 -0.025 0.000 0.979 111 T CB 1.146 69.992 68.868 -0.035 0.000 0.943 111 T HN 0.679 nan 8.240 nan 0.000 0.444 112 S N 1.582 117.273 115.700 -0.014 0.000 2.475 112 S HA 0.627 5.044 4.470 -0.089 0.000 0.298 112 S C 0.736 175.328 174.600 -0.012 0.000 1.119 112 S CA -0.908 57.293 58.200 0.001 0.000 1.085 112 S CB 1.460 64.656 63.200 -0.007 0.000 1.028 112 S HN 0.921 nan 8.310 nan 0.000 0.489 113 G N 2.023 110.826 108.800 0.006 0.000 2.380 113 G HA2 0.439 4.345 3.960 -0.089 0.000 0.242 113 G HA3 0.439 4.345 3.960 -0.089 0.000 0.242 113 G C 0.005 174.879 174.900 -0.042 0.000 1.298 113 G CA -0.099 44.986 45.100 -0.025 0.000 0.878 113 G HN 0.756 nan 8.290 nan 0.000 0.542 114 T N -1.244 113.279 114.554 -0.052 0.000 2.889 114 T HA 0.642 4.938 4.350 -0.089 0.000 0.315 114 T C 0.256 174.931 174.700 -0.041 0.000 1.291 114 T CA -0.185 61.881 62.100 -0.056 0.000 1.028 114 T CB 1.397 70.218 68.868 -0.078 0.000 1.235 114 T HN 0.922 nan 8.240 nan 0.000 0.491 115 T N -0.028 114.507 114.554 -0.032 0.000 2.766 115 T HA 0.296 4.593 4.350 -0.089 0.000 0.295 115 T C 1.126 175.827 174.700 0.002 0.000 1.024 115 T CA -0.249 61.843 62.100 -0.013 0.000 1.018 115 T CB 0.276 69.142 68.868 -0.003 0.000 1.002 115 T HN 0.748 nan 8.240 nan 0.000 0.532 116 E N 0.456 120.664 120.200 0.014 0.000 2.204 116 E HA -0.035 4.261 4.350 -0.089 0.000 0.195 116 E C 2.343 178.982 176.600 0.065 0.000 0.990 116 E CA 0.917 57.335 56.400 0.031 0.000 0.821 116 E CB -0.377 29.340 29.700 0.027 0.000 0.750 116 E HN 0.766 nan 8.360 nan 0.000 0.477 117 A N 1.496 124.358 122.820 0.070 0.000 2.015 117 A HA -0.098 4.168 4.320 -0.089 0.000 0.219 117 A C 1.568 179.269 177.584 0.195 0.000 1.163 117 A CA 0.950 53.059 52.037 0.121 0.000 0.646 117 A CB 0.017 19.072 19.000 0.092 0.000 0.806 117 A HN 0.111 nan 8.150 nan 0.000 0.448 118 N N -0.435 118.312 118.700 0.077 0.000 2.214 118 N HA 0.252 4.939 4.740 -0.089 0.000 0.214 118 N C 1.262 176.644 175.510 -0.213 0.000 1.132 118 N CA 0.731 53.737 53.050 -0.073 0.000 0.856 118 N CB 0.439 38.860 38.487 -0.110 0.000 1.020 118 N HN 0.418 nan 8.380 nan 0.000 0.509 119 A N 1.262 124.064 122.820 -0.030 0.000 2.015 119 A HA -0.109 4.158 4.320 -0.089 0.000 0.219 119 A C 1.927 179.493 177.584 -0.030 0.000 1.163 119 A CA 0.629 52.645 52.037 -0.034 0.000 0.646 119 A CB -0.854 18.165 19.000 0.031 0.000 0.806 119 A HN 0.604 nan 8.150 nan 0.000 0.448 120 W N 1.406 122.702 121.300 -0.006 0.000 2.364 120 W HA -0.156 4.501 4.660 -0.005 0.000 0.281 120 W C 0.811 177.327 176.519 -0.006 0.000 1.219 120 W CA 1.339 58.680 57.345 -0.007 0.000 1.220 120 W CB -0.608 28.847 29.460 -0.007 0.000 1.127 120 W HN 0.515 nan 8.180 nan 0.000 0.556 121 K N 1.263 121.150 120.400 -0.855 0.000 2.593 121 K HA 0.266 4.533 4.320 -0.089 0.000 0.208 121 K C 1.311 177.663 176.600 -0.412 0.000 1.051 121 K CA 0.601 56.407 56.287 -0.802 0.000 1.111 121 K CB -0.016 31.595 32.500 -1.481 0.000 0.849 121 K HN -0.015 nan 8.250 nan 0.000 0.479 122 S N -0.281 115.265 115.700 -0.257 0.000 2.478 122 S HA 0.005 4.422 4.470 -0.089 0.000 0.222 122 S C 0.520 175.067 174.600 -0.089 0.000 1.008 122 S CA 0.045 58.155 58.200 -0.150 0.000 0.928 122 S CB -0.097 63.042 63.200 -0.102 0.000 0.781 122 S HN 0.195 nan 8.310 nan 0.000 0.518 123 T N 2.715 117.225 114.554 -0.072 0.000 2.786 123 T HA 0.586 4.883 4.350 -0.089 0.000 0.283 123 T C -0.640 174.046 174.700 -0.024 0.000 0.992 123 T CA -0.590 61.488 62.100 -0.035 0.000 0.954 123 T CB 1.463 70.312 68.868 -0.032 0.000 0.934 123 T HN 0.194 nan 8.240 nan 0.000 0.440 124 L N 3.032 124.271 121.223 0.026 0.000 2.334 124 L HA 0.738 5.025 4.340 -0.089 0.000 0.277 124 L C 0.017 176.865 176.870 -0.037 0.000 1.075 124 L CA -0.897 53.974 54.840 0.051 0.000 0.804 124 L CB 1.412 43.595 42.059 0.206 0.000 1.174 124 L HN 0.338 nan 8.230 nan 0.000 0.438 125 V N 2.068 121.824 119.914 -0.264 0.000 2.769 125 V HA 0.998 5.065 4.120 -0.089 0.000 0.312 125 V C -0.055 175.394 176.094 -1.075 0.000 1.061 125 V CA 0.171 62.131 62.300 -0.566 0.000 0.931 125 V CB 1.811 33.433 31.823 -0.334 0.000 1.010 125 V HN 0.878 nan 8.190 nan 0.000 0.433 126 G N 3.687 111.441 108.800 -1.743 0.000 2.561 126 G HA2 0.621 4.528 3.960 -0.089 0.000 0.310 126 G HA3 0.621 4.528 3.960 -0.089 0.000 0.310 126 G C -1.595 172.615 174.900 -1.151 0.000 1.292 126 G CA -0.121 44.080 45.100 -1.498 0.000 0.811 126 G HN 1.507 nan 8.290 nan 0.000 0.482 127 H N -1.494 117.271 119.070 -0.508 0.000 2.928 127 H HA 0.852 5.354 4.556 -0.090 0.000 0.371 127 H C -1.830 173.658 175.328 0.266 0.000 1.186 127 H CA -0.908 55.079 56.048 -0.103 0.000 1.134 127 H CB 2.956 32.679 29.762 -0.065 0.000 1.824 127 H HN 0.478 nan 8.280 nan 0.000 0.554 128 D N 0.280 120.924 120.400 0.407 0.000 2.736 128 D HA 0.364 4.951 4.640 -0.089 0.000 0.223 128 D C -1.122 175.257 176.300 0.131 0.000 1.231 128 D CA -0.387 53.765 54.000 0.255 0.000 0.818 128 D CB 2.857 43.843 40.800 0.310 0.000 1.587 128 D HN 0.687 nan 8.370 nan 0.000 0.463 129 T N 2.185 116.714 114.554 -0.042 0.000 2.824 129 T HA 0.534 4.831 4.350 -0.089 0.000 0.282 129 T C -0.699 173.935 174.700 -0.109 0.000 0.993 129 T CA -0.355 61.761 62.100 0.026 0.000 0.967 129 T CB 0.343 69.282 68.868 0.118 0.000 0.960 129 T HN 0.088 nan 8.240 nan 0.000 0.441 130 F N 2.469 122.607 119.950 0.314 0.000 2.443 130 F HA 0.601 5.074 4.527 -0.089 0.000 0.335 130 F C 1.108 177.209 175.800 0.500 0.000 1.104 130 F CA -0.680 57.548 58.000 0.380 0.000 1.013 130 F CB 1.846 41.038 39.000 0.321 0.000 1.136 130 F HN 0.509 nan 8.300 nan 0.000 0.470 131 T N -1.173 113.778 114.554 0.662 0.000 2.916 131 T HA 0.414 4.711 4.350 -0.089 0.000 0.292 131 T C 0.420 175.277 174.700 0.261 0.000 1.064 131 T CA -1.017 61.380 62.100 0.495 0.000 1.011 131 T CB 2.117 71.148 68.868 0.272 0.000 1.152 131 T HN 0.562 nan 8.240 nan 0.000 0.510 132 K N 0.208 120.560 120.400 -0.079 0.000 2.418 132 K HA 0.237 4.504 4.320 -0.089 0.000 0.195 132 K C 0.465 177.069 176.600 0.006 0.000 1.035 132 K CA 0.277 56.351 56.287 -0.356 0.000 1.003 132 K CB 0.100 32.313 32.500 -0.478 0.000 0.793 132 K HN 0.425 nan 8.250 nan 0.000 0.494 133 V N 0.000 119.954 119.914 0.067 0.000 2.409 133 V HA 0.000 4.067 4.120 -0.089 0.000 0.244 133 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 133 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556