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 1swa_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES XXXNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN 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 2.290 3.960 -2.783 0.000 0.244 16 G C 0.000 174.815 174.900 -0.142 0.000 0.946 16 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 17 I N 1.882 122.246 120.570 -0.342 0.000 2.494 17 I HA 0.079 2.580 4.170 -2.783 0.000 0.250 17 I C 0.999 177.135 176.117 0.032 0.000 1.112 17 I CA 0.887 62.042 61.300 -0.242 0.000 1.438 17 I CB -0.624 37.029 38.000 -0.579 0.000 1.111 17 I HN -0.044 nan 8.210 nan 0.000 0.431 18 T N 2.442 116.936 114.554 -0.100 0.000 2.871 18 T HA 0.371 3.051 4.350 -2.783 0.000 0.296 18 T C 0.402 175.068 174.700 -0.057 0.000 0.998 18 T CA 0.915 62.970 62.100 -0.075 0.000 1.162 18 T CB 0.566 69.378 68.868 -0.094 0.000 0.947 18 T HN 0.715 nan 8.240 nan 0.000 0.536 19 G N 2.758 111.507 108.800 -0.085 0.000 2.302 19 G HA2 0.234 2.525 3.960 -2.783 0.000 0.264 19 G HA3 0.234 2.525 3.960 -2.783 0.000 0.264 19 G C -0.935 173.775 174.900 -0.317 0.000 1.335 19 G CA -0.887 44.086 45.100 -0.211 0.000 0.982 19 G HN 0.684 nan 8.290 nan 0.000 0.473 20 T N 0.684 114.924 114.554 -0.524 0.000 2.771 20 T HA 0.618 3.298 4.350 -2.783 0.000 0.281 20 T C -1.239 172.844 174.700 -1.028 0.000 0.982 20 T CA 0.168 61.867 62.100 -0.668 0.000 0.978 20 T CB 0.996 69.547 68.868 -0.528 0.000 0.930 20 T HN 0.468 nan 8.240 nan 0.000 0.447 21 W N 2.011 122.633 121.300 -1.130 0.000 2.819 21 W HA 0.623 3.611 4.660 -2.785 0.000 0.337 21 W C -1.250 174.790 176.519 -0.799 0.000 1.077 21 W CA -0.933 55.851 57.345 -0.935 0.000 1.226 21 W CB 1.248 30.007 29.460 -1.168 0.000 1.419 21 W HN 0.562 nan 8.180 nan 0.000 0.502 22 Y N 2.828 123.280 120.300 0.254 0.000 2.376 22 Y HA 0.294 3.173 4.550 -2.784 0.000 0.340 22 Y C 0.618 176.764 175.900 0.409 0.000 0.965 22 Y CA -1.247 57.011 58.100 0.263 0.000 1.078 22 Y CB 1.121 39.642 38.460 0.101 0.000 1.193 22 Y HN 0.432 nan 8.280 nan 0.000 0.452 23 N N 1.238 120.219 118.700 0.468 0.000 2.593 23 N HA 0.086 3.156 4.740 -2.783 0.000 0.304 23 N C 0.310 175.899 175.510 0.132 0.000 1.296 23 N CA -0.534 52.572 53.050 0.093 0.000 0.950 23 N CB 0.389 38.760 38.487 -0.194 0.000 1.127 23 N HN 0.653 nan 8.380 nan 0.000 0.587 24 Q N -0.486 119.352 119.800 0.064 0.000 2.220 24 Q HA 0.216 2.886 4.340 -2.783 0.000 0.205 24 Q C 0.457 176.500 176.000 0.071 0.000 0.865 24 Q CA 0.282 56.126 55.803 0.069 0.000 0.960 24 Q CB -0.180 28.589 28.738 0.050 0.000 1.097 24 Q HN 0.652 nan 8.270 nan 0.000 0.493 25 L N -0.672 120.606 121.223 0.092 0.000 2.857 25 L HA 0.487 3.157 4.340 -2.783 0.000 0.249 25 L C 0.866 177.799 176.870 0.105 0.000 1.172 25 L CA 0.195 55.089 54.840 0.090 0.000 0.980 25 L CB 0.265 42.381 42.059 0.096 0.000 1.299 25 L HN 0.334 nan 8.230 nan 0.000 0.535 26 G N -0.286 108.588 108.800 0.123 0.000 2.195 26 G HA2 -0.262 2.028 3.960 -2.783 0.000 0.246 26 G HA3 -0.262 2.028 3.960 -2.783 0.000 0.246 26 G C 0.370 175.365 174.900 0.160 0.000 0.984 26 G CA 0.193 45.368 45.100 0.125 0.000 0.633 26 G HN 0.306 nan 8.290 nan 0.000 0.525 27 S N 0.812 116.624 115.700 0.187 0.000 2.576 27 S HA 0.599 3.399 4.470 -2.783 0.000 0.276 27 S C 0.269 174.949 174.600 0.135 0.000 1.339 27 S CA 0.812 59.109 58.200 0.162 0.000 1.039 27 S CB 1.258 64.610 63.200 0.253 0.000 0.902 27 S HN 0.501 nan 8.310 nan 0.000 0.516 28 T N 3.890 118.411 114.554 -0.055 0.000 2.921 28 T HA 0.579 3.260 4.350 -2.783 0.000 0.297 28 T C -0.930 173.603 174.700 -0.278 0.000 1.013 28 T CA -0.525 61.488 62.100 -0.145 0.000 0.990 28 T CB 0.532 69.360 68.868 -0.067 0.000 1.023 28 T HN 0.481 nan 8.240 nan 0.000 0.447 29 F N 1.431 121.091 119.950 -0.483 0.000 2.576 29 F HA 0.907 3.769 4.527 -2.776 0.000 0.313 29 F C -1.641 173.954 175.800 -0.342 0.000 1.078 29 F CA -1.800 55.923 58.000 -0.461 0.000 0.921 29 F CB 0.725 39.369 39.000 -0.592 0.000 1.232 29 F HN 0.279 nan 8.300 nan 0.000 0.459 30 I N 4.023 124.504 120.570 -0.148 0.000 2.362 30 I HA 0.665 3.165 4.170 -2.783 0.000 0.289 30 I C -0.591 175.485 176.117 -0.068 0.000 0.994 30 I CA -1.010 60.188 61.300 -0.171 0.000 1.158 30 I CB 1.338 39.262 38.000 -0.126 0.000 1.315 30 I HN 0.677 nan 8.210 nan 0.000 0.451 31 V N 4.779 124.642 119.914 -0.086 0.000 2.876 31 V HA 0.630 3.081 4.120 -2.783 0.000 0.312 31 V C -0.562 175.477 176.094 -0.092 0.000 1.085 31 V CA -0.103 62.148 62.300 -0.081 0.000 0.945 31 V CB 2.684 34.446 31.823 -0.102 0.000 1.017 31 V HN 0.818 nan 8.190 nan 0.000 0.428 32 T N 5.525 120.026 114.554 -0.089 0.000 2.772 32 T HA 0.638 3.318 4.350 -2.783 0.000 0.288 32 T C -0.163 174.484 174.700 -0.089 0.000 0.994 32 T CA 0.106 62.158 62.100 -0.080 0.000 0.951 32 T CB 1.185 70.022 68.868 -0.051 0.000 0.933 32 T HN 1.047 nan 8.240 nan 0.000 0.447 33 A N 3.358 126.097 122.820 -0.135 0.000 2.478 33 A HA 0.671 3.321 4.320 -2.783 0.000 0.327 33 A C 0.908 178.510 177.584 0.030 0.000 1.431 33 A CA -0.671 51.253 52.037 -0.188 0.000 1.014 33 A CB -0.152 18.496 19.000 -0.586 0.000 1.143 33 A HN 0.895 nan 8.150 nan 0.000 0.532 34 G N 0.687 109.579 108.800 0.153 0.000 2.483 34 G HA2 0.443 2.733 3.960 -2.783 0.000 0.248 34 G HA3 0.443 2.733 3.960 -2.783 0.000 0.248 34 G C 1.044 176.052 174.900 0.180 0.000 1.248 34 G CA 0.115 45.296 45.100 0.135 0.000 0.838 34 G HN 1.196 nan 8.290 nan 0.000 0.566 35 A N 1.110 123.987 122.820 0.095 0.000 2.067 35 A HA -0.038 2.612 4.320 -2.783 0.000 0.219 35 A C 1.914 179.503 177.584 0.009 0.000 1.158 35 A CA 1.841 53.918 52.037 0.067 0.000 0.661 35 A CB -0.161 18.861 19.000 0.038 0.000 0.801 35 A HN 0.671 nan 8.150 nan 0.000 0.452 36 D N -1.861 118.542 120.400 0.005 0.000 2.363 36 D HA 0.193 3.163 4.640 -2.783 0.000 0.220 36 D C 1.195 177.439 176.300 -0.094 0.000 0.994 36 D CA 1.027 55.007 54.000 -0.033 0.000 0.890 36 D CB -0.547 40.246 40.800 -0.012 0.000 0.906 36 D HN 0.808 nan 8.370 nan 0.000 0.530 37 G N -0.327 108.394 108.800 -0.131 0.000 2.148 37 G HA2 -0.050 2.241 3.960 -2.783 0.000 0.203 37 G HA3 -0.050 2.240 3.960 -2.783 0.000 0.203 37 G C 0.352 175.233 174.900 -0.032 0.000 0.993 37 G CA 0.040 44.907 45.100 -0.388 0.000 0.661 37 G HN 0.758 nan 8.290 nan 0.000 0.518 38 A N -0.173 122.714 122.820 0.111 0.000 2.340 38 A HA 0.787 3.438 4.320 -2.783 0.000 0.268 38 A C -0.240 177.466 177.584 0.203 0.000 1.100 38 A CA -0.100 52.017 52.037 0.132 0.000 0.803 38 A CB 0.958 19.999 19.000 0.068 0.000 1.043 38 A HN 0.924 nan 8.150 nan 0.000 0.488 39 L N 2.328 123.632 121.223 0.136 0.000 2.319 39 L HA 0.634 3.304 4.340 -2.783 0.000 0.281 39 L C 0.399 177.258 176.870 -0.018 0.000 1.005 39 L CA 0.438 55.300 54.840 0.037 0.000 0.828 39 L CB 1.562 43.641 42.059 0.032 0.000 1.227 39 L HN 0.920 nan 8.230 nan 0.000 0.415 40 T N 0.494 115.018 114.554 -0.051 0.000 2.933 40 T HA 0.978 3.658 4.350 -2.783 0.000 0.305 40 T C -0.302 174.352 174.700 -0.076 0.000 1.092 40 T CA -0.130 61.938 62.100 -0.053 0.000 1.008 40 T CB 2.150 71.004 68.868 -0.024 0.000 1.102 40 T HN 0.855 nan 8.240 nan 0.000 0.469 41 G N 0.809 109.562 108.800 -0.078 0.000 2.435 41 G HA2 0.582 2.872 3.960 -2.783 0.000 0.296 41 G HA3 0.582 2.872 3.960 -2.783 0.000 0.296 41 G C -1.435 173.442 174.900 -0.038 0.000 1.240 41 G CA -0.633 44.428 45.100 -0.065 0.000 0.872 41 G HN 0.906 nan 8.290 nan 0.000 0.480 42 T N 0.109 114.657 114.554 -0.010 0.000 2.881 42 T HA 0.537 3.217 4.350 -2.783 0.000 0.290 42 T C -1.812 172.954 174.700 0.109 0.000 1.000 42 T CA -0.149 61.979 62.100 0.047 0.000 0.978 42 T CB 1.731 70.619 68.868 0.033 0.000 0.997 42 T HN 0.466 nan 8.240 nan 0.000 0.443 43 Y N 2.311 122.636 120.300 0.042 0.000 2.331 43 Y HA 0.369 3.268 4.550 -2.751 0.000 0.338 43 Y C 0.194 176.263 175.900 0.282 0.000 0.976 43 Y CA -0.698 57.479 58.100 0.128 0.000 1.137 43 Y CB 0.968 39.456 38.460 0.046 0.000 1.172 43 Y HN 0.557 nan 8.280 nan 0.000 0.478 44 E N 4.814 125.152 120.200 0.231 0.000 2.063 44 E HA 0.212 2.893 4.350 -2.783 0.000 0.265 44 E C -0.180 176.592 176.600 0.286 0.000 0.919 44 E CA -0.447 56.107 56.400 0.256 0.000 0.756 44 E CB 0.813 30.578 29.700 0.108 0.000 1.120 44 E HN 0.796 nan 8.360 nan 0.000 0.414 50 A N 2.047 124.816 122.820 -0.085 0.000 2.147 50 A HA 0.122 2.772 4.320 -2.783 0.000 0.211 50 A C 1.315 178.862 177.584 -0.062 0.000 1.160 50 A CA 0.600 52.600 52.037 -0.062 0.000 0.781 50 A CB -0.045 18.912 19.000 -0.073 0.000 0.842 50 A HN 0.781 nan 8.150 nan 0.000 0.475 51 E N -0.097 119.995 120.200 -0.180 0.000 2.358 51 E HA -0.006 2.674 4.350 -2.783 0.000 0.195 51 E C 0.856 177.461 176.600 0.007 0.000 1.010 51 E CA 0.660 57.006 56.400 -0.090 0.000 0.856 51 E CB 0.084 29.690 29.700 -0.157 0.000 0.795 51 E HN 0.447 nan 8.360 nan 0.000 0.504 52 S N 0.044 115.758 115.700 0.023 0.000 2.568 52 S HA 0.163 2.963 4.470 -2.783 0.000 0.232 52 S C 0.112 174.804 174.600 0.153 0.000 0.975 52 S CA -0.195 58.099 58.200 0.157 0.000 0.949 52 S CB 0.307 63.622 63.200 0.192 0.000 0.829 52 S HN 0.082 nan 8.310 nan 0.000 0.479 53 R N 0.969 121.431 120.500 -0.063 0.000 2.312 53 R HA 0.510 3.180 4.340 -2.783 0.000 0.311 53 R C -1.473 174.676 176.300 -0.251 0.000 1.004 53 R CA -0.203 55.896 56.100 -0.002 0.000 0.902 53 R CB 0.900 31.210 30.300 0.017 0.000 1.073 53 R HN 0.214 nan 8.270 nan 0.000 0.457 54 Y N 0.000 120.399 120.300 0.163 0.000 2.512 54 Y HA 0.245 3.225 4.550 -2.616 0.000 0.348 54 Y C 0.098 175.995 175.900 -0.005 0.000 0.990 54 Y CA -1.101 57.035 58.100 0.060 0.000 1.033 54 Y CB 1.663 40.109 38.460 -0.024 0.000 1.259 54 Y HN 0.180 nan 8.280 nan 0.000 0.461 55 V N 4.645 124.619 119.914 0.100 0.000 2.572 55 V HA 0.146 2.596 4.120 -2.783 0.000 0.291 55 V C -0.176 175.907 176.094 -0.019 0.000 1.039 55 V CA -0.208 62.107 62.300 0.026 0.000 1.055 55 V CB 0.149 31.974 31.823 0.004 0.000 0.969 55 V HN 0.549 nan 8.190 nan 0.000 0.482 56 L N 3.658 124.860 121.223 -0.035 0.000 2.330 56 L HA 1.011 3.681 4.340 -2.783 0.000 0.271 56 L C -0.297 176.550 176.870 -0.039 0.000 1.013 56 L CA -0.091 54.713 54.840 -0.060 0.000 0.816 56 L CB 2.156 44.105 42.059 -0.183 0.000 1.287 56 L HN 0.538 nan 8.230 nan 0.000 0.435 57 T N 0.751 115.314 114.554 0.014 0.000 3.097 57 T HA 0.820 3.500 4.350 -2.783 0.000 0.332 57 T C -0.556 174.202 174.700 0.098 0.000 1.269 57 T CA 0.149 62.267 62.100 0.030 0.000 1.076 57 T CB 1.098 69.978 68.868 0.020 0.000 1.209 57 T HN 1.364 nan 8.240 nan 0.000 0.474 58 G N 2.921 111.780 108.800 0.099 0.000 2.570 58 G HA2 0.712 3.002 3.960 -2.783 0.000 0.310 58 G HA3 0.712 3.002 3.960 -2.783 0.000 0.310 58 G C -2.011 172.970 174.900 0.135 0.000 1.266 58 G CA -0.783 44.407 45.100 0.149 0.000 0.825 58 G HN 0.695 nan 8.290 nan 0.000 0.483 59 R N -0.946 119.652 120.500 0.162 0.000 2.771 59 R HA 0.611 3.282 4.340 -2.783 0.000 0.274 59 R C -1.598 174.839 176.300 0.229 0.000 0.987 59 R CA -0.664 55.527 56.100 0.151 0.000 0.908 59 R CB 1.757 32.100 30.300 0.072 0.000 1.213 59 R HN 0.869 nan 8.270 nan 0.000 0.468 60 Y N -2.092 118.230 120.300 0.037 0.000 2.615 60 Y HA 0.442 3.322 4.550 -2.783 0.000 0.341 60 Y C -0.837 175.081 175.900 0.030 0.000 1.089 60 Y CA -1.645 56.477 58.100 0.038 0.000 1.049 60 Y CB 1.126 39.598 38.460 0.019 0.000 1.296 60 Y HN 0.442 nan 8.280 nan 0.000 0.470 61 D N 1.390 121.796 120.400 0.011 0.000 2.344 61 D HA 0.131 3.102 4.640 -2.783 0.000 0.253 61 D C 0.686 176.871 176.300 -0.192 0.000 1.255 61 D CA 0.443 54.390 54.000 -0.090 0.000 0.894 61 D CB 0.969 41.792 40.800 0.038 0.000 1.067 61 D HN 0.694 nan 8.370 nan 0.000 0.492 62 S N 2.342 117.795 115.700 -0.411 0.000 2.603 62 S HA 0.218 3.019 4.470 -2.783 0.000 0.220 62 S C 0.822 175.378 174.600 -0.074 0.000 0.967 62 S CA -0.071 57.911 58.200 -0.364 0.000 0.920 62 S CB 0.293 63.223 63.200 -0.450 0.000 0.773 62 S HN 0.457 nan 8.310 nan 0.000 0.529 63 A N 2.640 125.436 122.820 -0.040 0.000 3.317 63 A HA 0.574 3.225 4.320 -2.783 0.000 0.307 63 A C -2.510 175.093 177.584 0.032 0.000 1.003 63 A CA -1.255 50.787 52.037 0.008 0.000 0.882 63 A CB 0.410 19.407 19.000 -0.006 0.000 1.136 63 A HN 0.397 nan 8.150 nan 0.000 0.488 64 P HA 0.433 nan 4.420 nan 0.000 0.274 64 P C 0.295 177.634 177.300 0.066 0.000 1.256 64 P CA -0.051 63.096 63.100 0.079 0.000 0.795 64 P CB 0.877 32.652 31.700 0.126 0.000 1.038 65 A N 0.798 123.656 122.820 0.063 0.000 2.425 65 A HA 0.370 3.020 4.320 -2.783 0.000 0.242 65 A C 0.614 178.235 177.584 0.061 0.000 1.077 65 A CA 0.092 52.160 52.037 0.053 0.000 0.781 65 A CB -0.560 18.468 19.000 0.046 0.000 1.020 65 A HN 0.537 nan 8.150 nan 0.000 0.494 66 T N 0.801 115.385 114.554 0.051 0.000 3.313 66 T HA 0.278 2.958 4.350 -2.783 0.000 0.263 66 T C -0.482 174.243 174.700 0.042 0.000 0.983 66 T CA 0.127 62.258 62.100 0.052 0.000 0.963 66 T CB -0.312 68.585 68.868 0.047 0.000 1.141 66 T HN 0.746 nan 8.240 nan 0.000 0.526 67 D N -0.011 120.414 120.400 0.041 0.000 2.501 67 D HA 0.320 3.290 4.640 -2.783 0.000 0.224 67 D C 1.491 177.811 176.300 0.033 0.000 1.202 67 D CA -0.238 53.782 54.000 0.033 0.000 0.829 67 D CB -0.146 40.672 40.800 0.029 0.000 1.023 67 D HN 0.382 nan 8.370 nan 0.000 0.499 68 G N -0.277 108.546 108.800 0.039 0.000 2.175 68 G HA2 -0.265 2.025 3.960 -2.783 0.000 0.244 68 G HA3 -0.265 2.025 3.960 -2.783 0.000 0.244 68 G C 0.446 175.368 174.900 0.036 0.000 0.982 68 G CA 0.113 45.233 45.100 0.034 0.000 0.641 68 G HN 0.397 nan 8.290 nan 0.000 0.527 69 S N 0.238 115.965 115.700 0.044 0.000 2.589 69 S HA 0.567 3.368 4.470 -2.783 0.000 0.265 69 S C 1.121 175.759 174.600 0.063 0.000 1.342 69 S CA 0.291 58.520 58.200 0.049 0.000 1.005 69 S CB 1.150 64.381 63.200 0.052 0.000 0.909 69 S HN 1.232 nan 8.310 nan 0.000 0.555 70 G N 0.241 109.082 108.800 0.068 0.000 2.535 70 G HA2 0.476 2.766 3.960 -2.783 0.000 0.303 70 G HA3 0.476 2.766 3.960 -2.783 0.000 0.303 70 G C -0.889 174.100 174.900 0.147 0.000 1.237 70 G CA -0.552 44.604 45.100 0.094 0.000 0.986 70 G HN 0.572 nan 8.290 nan 0.000 0.494 71 T N 0.980 115.671 114.554 0.229 0.000 2.738 71 T HA 0.541 3.221 4.350 -2.783 0.000 0.298 71 T C 0.596 175.430 174.700 0.223 0.000 0.962 71 T CA -0.042 62.208 62.100 0.250 0.000 0.972 71 T CB 0.914 69.985 68.868 0.338 0.000 0.928 71 T HN 0.796 nan 8.240 nan 0.000 0.474 72 A N 4.748 127.670 122.820 0.170 0.000 2.462 72 A HA 0.699 3.350 4.320 -2.783 0.000 0.243 72 A C 0.204 177.901 177.584 0.188 0.000 1.076 72 A CA -0.386 51.742 52.037 0.152 0.000 0.773 72 A CB -0.095 18.968 19.000 0.105 0.000 1.010 72 A HN 0.964 nan 8.150 nan 0.000 0.493 73 L N -0.738 120.599 121.223 0.190 0.000 2.765 73 L HA 1.016 3.686 4.340 -2.783 0.000 0.263 73 L C -0.338 176.655 176.870 0.205 0.000 1.068 73 L CA -0.537 54.441 54.840 0.230 0.000 0.903 73 L CB 1.593 43.811 42.059 0.266 0.000 1.512 73 L HN 1.199 nan 8.230 nan 0.000 0.404 74 G N -0.371 108.577 108.800 0.246 0.000 2.667 74 G HA2 0.601 2.892 3.960 -2.783 0.000 0.294 74 G HA3 0.601 2.892 3.960 -2.783 0.000 0.294 74 G C -2.460 172.630 174.900 0.316 0.000 1.467 74 G CA -0.174 45.037 45.100 0.185 0.000 0.852 74 G HN 1.276 nan 8.290 nan 0.000 0.521 75 W N -0.285 121.051 121.300 0.060 0.000 3.042 75 W HA 0.837 3.813 4.660 -2.807 0.000 0.342 75 W C -1.047 175.539 176.519 0.112 0.000 1.240 75 W CA -1.272 56.078 57.345 0.009 0.000 1.166 75 W CB 1.172 30.536 29.460 -0.160 0.000 1.469 75 W HN 0.618 nan 8.180 nan 0.000 0.579 76 T N 1.633 116.350 114.554 0.272 0.000 2.893 76 T HA 0.600 3.281 4.350 -2.783 0.000 0.293 76 T C -1.565 173.199 174.700 0.107 0.000 1.027 76 T CA -0.649 61.529 62.100 0.129 0.000 0.988 76 T CB 1.869 70.754 68.868 0.029 0.000 1.043 76 T HN 0.447 nan 8.240 nan 0.000 0.461 77 V N 2.124 122.008 119.914 -0.051 0.000 2.483 77 V HA 0.732 3.182 4.120 -2.783 0.000 0.297 77 V C -0.009 175.703 176.094 -0.637 0.000 1.027 77 V CA -0.957 61.089 62.300 -0.422 0.000 0.855 77 V CB 1.503 32.783 31.823 -0.906 0.000 0.995 77 V HN 1.119 nan 8.190 nan 0.000 0.424 78 A N 4.180 126.738 122.820 -0.437 0.000 2.289 78 A HA 0.547 3.197 4.320 -2.783 0.000 0.298 78 A C -0.504 176.849 177.584 -0.384 0.000 1.208 78 A CA -0.400 51.436 52.037 -0.334 0.000 0.845 78 A CB 0.169 19.099 19.000 -0.116 0.000 1.125 78 A HN 0.935 nan 8.150 nan 0.000 0.517 79 W N 2.817 124.043 121.300 -0.124 0.000 1.564 79 W HA 0.321 4.825 4.660 -0.260 0.000 0.448 79 W C 0.760 177.322 176.519 0.071 0.000 0.601 79 W CA 0.007 57.206 57.345 -0.244 0.000 2.326 79 W CB 0.146 29.388 29.460 -0.362 0.000 1.355 79 W HN 0.553 nan 8.180 nan 0.000 0.382 80 K N 2.565 123.172 120.400 0.345 0.000 2.443 80 K HA 0.231 2.882 4.320 -2.783 0.000 0.252 80 K C -0.431 176.324 176.600 0.258 0.000 0.933 80 K CA -0.499 55.954 56.287 0.277 0.000 0.792 80 K CB 1.081 33.649 32.500 0.114 0.000 1.185 80 K HN 0.193 nan 8.250 nan 0.000 0.425 81 N N 1.193 119.956 118.700 0.104 0.000 3.379 81 N HA 0.157 3.227 4.740 -2.783 0.000 0.350 81 N C -0.070 175.306 175.510 -0.223 0.000 1.553 81 N CA -0.706 52.276 53.050 -0.113 0.000 0.712 81 N CB 0.003 38.322 38.487 -0.279 0.000 1.880 81 N HN 0.544 nan 8.380 nan 0.000 0.648 82 N N -1.720 116.671 118.700 -0.514 0.000 2.515 82 N HA 0.019 3.090 4.740 -2.783 0.000 0.185 82 N C -0.055 174.940 175.510 -0.858 0.000 1.109 82 N CA 0.616 53.230 53.050 -0.726 0.000 0.903 82 N CB -0.027 37.916 38.487 -0.908 0.000 0.969 82 N HN 0.375 nan 8.380 nan 0.000 0.450 83 Y N 0.112 120.399 120.300 -0.021 0.000 2.607 83 Y HA 0.288 3.163 4.550 -2.792 0.000 0.276 83 Y C 0.842 176.749 175.900 0.012 0.000 1.117 83 Y CA -0.225 57.870 58.100 -0.008 0.000 1.273 83 Y CB 0.450 38.895 38.460 -0.024 0.000 1.282 83 Y HN -0.074 nan 8.280 nan 0.000 0.514 84 R N 0.065 120.647 120.500 0.138 0.000 2.752 84 R HA 0.483 3.154 4.340 -2.783 0.000 0.271 84 R C -1.872 174.492 176.300 0.106 0.000 1.026 84 R CA -0.841 55.330 56.100 0.118 0.000 0.901 84 R CB 1.659 32.047 30.300 0.148 0.000 1.243 84 R HN -0.023 nan 8.270 nan 0.000 0.463 85 N N -0.426 118.286 118.700 0.021 0.000 2.478 85 N HA 0.381 3.451 4.740 -2.783 0.000 0.291 85 N C -0.870 174.511 175.510 -0.216 0.000 1.090 85 N CA -0.098 52.903 53.050 -0.081 0.000 0.911 85 N CB 2.367 40.727 38.487 -0.211 0.000 1.546 85 N HN 0.726 nan 8.380 nan 0.000 0.500 86 A N 2.116 124.880 122.820 -0.092 0.000 2.275 86 A HA 0.154 2.804 4.320 -2.783 0.000 0.212 86 A C -0.032 177.517 177.584 -0.058 0.000 1.201 86 A CA 0.151 52.135 52.037 -0.089 0.000 0.843 86 A CB -0.499 18.489 19.000 -0.021 0.000 0.873 86 A HN 0.799 nan 8.150 nan 0.000 0.492 87 H N 0.575 119.692 119.070 0.078 0.000 2.604 87 H HA -0.149 2.742 4.556 -2.776 0.000 0.321 87 H C 0.099 175.453 175.328 0.045 0.000 1.132 87 H CA 0.873 56.951 56.048 0.050 0.000 1.129 87 H CB -2.089 27.688 29.762 0.026 0.000 1.526 87 H HN 0.837 nan 8.280 nan 0.000 0.415 88 S N -1.933 113.866 115.700 0.164 0.000 2.587 88 S HA 0.896 3.696 4.470 -2.783 0.000 0.269 88 S C -0.822 173.888 174.600 0.183 0.000 1.154 88 S CA -0.510 57.773 58.200 0.139 0.000 0.824 88 S CB 2.790 66.050 63.200 0.100 0.000 1.118 88 S HN 0.963 nan 8.310 nan 0.000 0.462 89 A N 0.548 123.435 122.820 0.111 0.000 2.515 89 A HA 0.870 3.521 4.320 -2.783 0.000 0.298 89 A C -0.664 176.901 177.584 -0.032 0.000 1.059 89 A CA -0.742 51.296 52.037 0.002 0.000 0.698 89 A CB 1.813 20.773 19.000 -0.067 0.000 1.289 89 A HN 0.856 nan 8.150 nan 0.000 0.404 90 T N 1.972 116.432 114.554 -0.156 0.000 2.807 90 T HA 0.672 3.352 4.350 -2.783 0.000 0.279 90 T C -0.189 174.222 174.700 -0.483 0.000 0.993 90 T CA -0.031 61.820 62.100 -0.415 0.000 0.970 90 T CB 1.187 69.632 68.868 -0.706 0.000 0.950 90 T HN 1.007 nan 8.240 nan 0.000 0.441 91 T N 0.867 115.165 114.554 -0.427 0.000 2.792 91 T HA 0.598 3.279 4.350 -2.783 0.000 0.280 91 T C -0.804 173.672 174.700 -0.373 0.000 0.990 91 T CA -0.873 61.059 62.100 -0.279 0.000 0.960 91 T CB 0.971 69.759 68.868 -0.133 0.000 0.939 91 T HN 0.535 nan 8.240 nan 0.000 0.439 92 W N 1.935 122.915 121.300 -0.534 0.000 2.478 92 W HA 0.575 3.526 4.660 -2.848 0.000 0.318 92 W C 0.149 176.393 176.519 -0.459 0.000 1.062 92 W CA -0.937 56.057 57.345 -0.585 0.000 1.210 92 W CB 2.106 30.797 29.460 -1.282 0.000 1.325 92 W HN 0.711 nan 8.180 nan 0.000 0.496 93 S N 2.058 117.744 115.700 -0.024 0.000 2.561 93 S HA 0.873 3.673 4.470 -2.783 0.000 0.303 93 S C -0.187 174.449 174.600 0.060 0.000 1.110 93 S CA -0.049 58.156 58.200 0.008 0.000 1.034 93 S CB 1.351 64.553 63.200 0.003 0.000 1.010 93 S HN 0.757 nan 8.310 nan 0.000 0.482 94 G N 2.754 111.610 108.800 0.094 0.000 2.500 94 G HA2 0.571 2.861 3.960 -2.783 0.000 0.299 94 G HA3 0.571 2.861 3.960 -2.783 0.000 0.299 94 G C -2.167 172.821 174.900 0.148 0.000 1.242 94 G CA -0.717 44.462 45.100 0.131 0.000 0.859 94 G HN 0.878 nan 8.290 nan 0.000 0.481 95 Q N -1.232 118.666 119.800 0.163 0.000 2.377 95 Q HA 0.562 3.232 4.340 -2.783 0.000 0.279 95 Q C -1.926 174.186 176.000 0.187 0.000 1.049 95 Q CA -1.048 54.857 55.803 0.169 0.000 0.825 95 Q CB 2.680 31.493 28.738 0.126 0.000 1.401 95 Q HN 0.708 nan 8.270 nan 0.000 0.404 96 Y N 1.680 122.022 120.300 0.070 0.000 2.336 96 Y HA 0.491 3.370 4.550 -2.785 0.000 0.335 96 Y C -1.276 174.675 175.900 0.085 0.000 1.046 96 Y CA -0.458 57.667 58.100 0.042 0.000 1.198 96 Y CB 1.162 39.628 38.460 0.009 0.000 1.182 96 Y HN 0.483 nan 8.280 nan 0.000 0.502 97 V N 7.768 127.375 119.914 -0.512 0.000 2.378 97 V HA 0.534 2.984 4.120 -2.783 0.000 0.288 97 V C 0.687 176.341 176.094 -0.733 0.000 1.016 97 V CA -0.279 61.753 62.300 -0.448 0.000 0.840 97 V CB 0.647 32.380 31.823 -0.150 0.000 0.994 97 V HN 1.066 nan 8.190 nan 0.000 0.431 98 G N 2.672 111.095 108.800 -0.628 0.000 2.504 98 G HA2 0.711 3.001 3.960 -2.783 0.000 0.257 98 G HA3 0.711 3.001 3.960 -2.783 0.000 0.257 98 G C 0.482 175.330 174.900 -0.087 0.000 1.451 98 G CA 0.248 45.155 45.100 -0.321 0.000 1.059 98 G HN 1.592 nan 8.290 nan 0.000 0.550 99 G N -1.797 107.012 108.800 0.015 0.000 2.508 99 G HA2 0.270 2.560 3.960 -2.783 0.000 0.220 99 G HA3 0.270 2.560 3.960 -2.783 0.000 0.220 99 G C 1.236 176.150 174.900 0.024 0.000 1.287 99 G CA 1.271 46.383 45.100 0.019 0.000 0.916 99 G HN 2.012 nan 8.290 nan 0.000 0.574 100 A N -0.450 122.381 122.820 0.018 0.000 2.623 100 A HA -0.138 2.512 4.320 -2.783 0.000 0.245 100 A C 1.186 178.783 177.584 0.021 0.000 1.768 100 A CA 2.912 54.960 52.037 0.018 0.000 1.045 100 A CB -0.794 18.216 19.000 0.017 0.000 0.578 100 A HN 1.552 nan 8.150 nan 0.000 0.475 101 E N 0.206 120.423 120.200 0.028 0.000 2.129 101 E HA 0.534 3.214 4.350 -2.783 0.000 0.268 101 E C -0.105 176.534 176.600 0.065 0.000 0.900 101 E CA 0.175 56.598 56.400 0.038 0.000 0.755 101 E CB 1.305 31.029 29.700 0.040 0.000 1.117 101 E HN 0.727 nan 8.360 nan 0.000 0.410 102 A N 4.563 127.436 122.820 0.087 0.000 2.547 102 A HA 0.211 2.861 4.320 -2.783 0.000 0.233 102 A C 0.117 177.880 177.584 0.298 0.000 1.067 102 A CA 0.481 52.608 52.037 0.149 0.000 0.763 102 A CB 0.379 19.573 19.000 0.323 0.000 1.007 102 A HN 0.711 nan 8.150 nan 0.000 0.506 103 R N -0.423 120.243 120.500 0.278 0.000 2.707 103 R HA 0.595 3.265 4.340 -2.783 0.000 0.272 103 R C -1.574 174.839 176.300 0.187 0.000 1.011 103 R CA -0.510 55.786 56.100 0.326 0.000 0.893 103 R CB 1.980 32.388 30.300 0.180 0.000 1.233 103 R HN 0.660 nan 8.270 nan 0.000 0.464 104 I N 2.350 123.045 120.570 0.209 0.000 2.410 104 I HA 0.322 2.822 4.170 -2.783 0.000 0.286 104 I C -0.703 175.610 176.117 0.325 0.000 1.009 104 I CA -0.786 60.618 61.300 0.173 0.000 1.111 104 I CB 1.606 39.613 38.000 0.013 0.000 1.262 104 I HN 0.347 nan 8.210 nan 0.000 0.443 105 N N 5.314 124.159 118.700 0.242 0.000 2.426 105 N HA 0.473 3.543 4.740 -2.783 0.000 0.275 105 N C -0.376 175.284 175.510 0.250 0.000 1.019 105 N CA -0.212 52.976 53.050 0.230 0.000 0.941 105 N CB 2.120 40.693 38.487 0.144 0.000 1.123 105 N HN 0.646 nan 8.380 nan 0.000 0.486 106 T N -1.253 113.481 114.554 0.301 0.000 2.883 106 T HA 0.430 3.111 4.350 -2.783 0.000 0.296 106 T C -0.842 174.004 174.700 0.245 0.000 1.117 106 T CA -0.964 61.310 62.100 0.290 0.000 1.006 106 T CB 2.210 71.335 68.868 0.428 0.000 1.191 106 T HN 0.247 nan 8.240 nan 0.000 0.508 107 Q N 1.131 121.017 119.800 0.143 0.000 2.342 107 Q HA 0.478 3.149 4.340 -2.783 0.000 0.267 107 Q C -0.932 175.072 176.000 0.007 0.000 1.038 107 Q CA -0.846 54.964 55.803 0.010 0.000 0.832 107 Q CB 2.562 31.265 28.738 -0.058 0.000 1.323 107 Q HN 0.889 nan 8.270 nan 0.000 0.448 108 W N 1.557 122.776 121.300 -0.136 0.000 2.902 108 W HA 0.739 3.824 4.660 -2.625 0.000 0.346 108 W C -1.843 174.500 176.519 -0.294 0.000 1.139 108 W CA -1.096 56.028 57.345 -0.369 0.000 1.139 108 W CB 0.816 29.817 29.460 -0.764 0.000 1.439 108 W HN 0.399 nan 8.180 nan 0.000 0.558 109 L N 3.275 124.539 121.223 0.070 0.000 2.356 109 L HA 0.401 3.072 4.340 -2.783 0.000 0.277 109 L C -0.911 176.008 176.870 0.081 0.000 0.996 109 L CA -1.045 53.829 54.840 0.057 0.000 0.822 109 L CB 1.833 43.865 42.059 -0.044 0.000 1.256 109 L HN 0.229 nan 8.230 nan 0.000 0.413 110 L N 3.177 124.505 121.223 0.175 0.000 2.305 110 L HA 0.616 3.286 4.340 -2.783 0.000 0.284 110 L C -0.465 176.412 176.870 0.012 0.000 1.013 110 L CA 0.216 55.077 54.840 0.036 0.000 0.819 110 L CB 1.579 43.641 42.059 0.005 0.000 1.227 110 L HN 0.477 nan 8.230 nan 0.000 0.417 111 T N 3.400 117.946 114.554 -0.012 0.000 2.792 111 T HA 0.545 3.225 4.350 -2.783 0.000 0.280 111 T C -0.288 174.410 174.700 -0.003 0.000 0.990 111 T CA -0.378 61.712 62.100 -0.016 0.000 0.960 111 T CB 1.276 70.131 68.868 -0.021 0.000 0.939 111 T HN 0.614 nan 8.240 nan 0.000 0.439 112 S N 1.341 117.031 115.700 -0.016 0.000 2.549 112 S HA 0.678 3.479 4.470 -2.783 0.000 0.297 112 S C 0.586 175.182 174.600 -0.007 0.000 1.115 112 S CA -0.771 57.428 58.200 -0.002 0.000 1.059 112 S CB 1.291 64.475 63.200 -0.027 0.000 1.046 112 S HN 0.907 nan 8.310 nan 0.000 0.506 113 G N 2.030 110.842 108.800 0.020 0.000 2.361 113 G HA2 0.468 2.758 3.960 -2.783 0.000 0.260 113 G HA3 0.468 2.758 3.960 -2.783 0.000 0.260 113 G C -0.010 174.871 174.900 -0.031 0.000 1.261 113 G CA -0.179 44.916 45.100 -0.010 0.000 0.897 113 G HN 0.691 nan 8.290 nan 0.000 0.499 114 T N -0.899 113.628 114.554 -0.045 0.000 2.883 114 T HA 0.728 3.408 4.350 -2.783 0.000 0.296 114 T C 0.374 175.052 174.700 -0.038 0.000 1.117 114 T CA -0.255 61.814 62.100 -0.052 0.000 1.006 114 T CB 1.631 70.451 68.868 -0.080 0.000 1.191 114 T HN 0.775 nan 8.240 nan 0.000 0.508 115 T N -0.443 114.094 114.554 -0.028 0.000 2.816 115 T HA 0.355 3.036 4.350 -2.783 0.000 0.282 115 T C 1.256 175.959 174.700 0.005 0.000 0.993 115 T CA -0.627 61.466 62.100 -0.011 0.000 0.994 115 T CB 0.514 69.382 68.868 -0.001 0.000 1.025 115 T HN 0.715 nan 8.240 nan 0.000 0.529 116 E N 0.754 120.964 120.200 0.016 0.000 2.169 116 E HA -0.265 2.415 4.350 -2.783 0.000 0.202 116 E C 2.291 178.931 176.600 0.066 0.000 1.016 116 E CA 1.601 58.021 56.400 0.033 0.000 0.817 116 E CB -0.512 29.206 29.700 0.029 0.000 0.736 116 E HN 0.827 nan 8.360 nan 0.000 0.462 117 A N 1.249 124.112 122.820 0.071 0.000 2.067 117 A HA -0.069 2.582 4.320 -2.783 0.000 0.217 117 A C 1.463 179.168 177.584 0.201 0.000 1.156 117 A CA 0.696 52.806 52.037 0.121 0.000 0.683 117 A CB 0.072 19.126 19.000 0.091 0.000 0.808 117 A HN 0.103 nan 8.150 nan 0.000 0.455 118 N N -0.330 118.422 118.700 0.087 0.000 2.234 118 N HA 0.249 3.320 4.740 -2.783 0.000 0.227 118 N C 1.217 176.620 175.510 -0.178 0.000 1.151 118 N CA 0.713 53.737 53.050 -0.044 0.000 0.865 118 N CB 0.447 38.875 38.487 -0.099 0.000 1.066 118 N HN 0.388 nan 8.380 nan 0.000 0.515 119 A N 1.103 123.926 122.820 0.004 0.000 2.019 119 A HA -0.120 2.530 4.320 -2.783 0.000 0.219 119 A C 1.896 179.472 177.584 -0.013 0.000 1.164 119 A CA 0.723 52.756 52.037 -0.007 0.000 0.644 119 A CB -0.815 18.217 19.000 0.052 0.000 0.805 119 A HN 0.630 nan 8.150 nan 0.000 0.449 120 W N 1.053 122.349 121.300 -0.006 0.000 2.467 120 W HA -0.027 2.970 4.660 -2.771 0.000 0.275 120 W C 0.967 177.481 176.519 -0.007 0.000 1.239 120 W CA 1.193 58.533 57.345 -0.008 0.000 1.266 120 W CB -0.398 29.057 29.460 -0.008 0.000 1.112 120 W HN 0.471 nan 8.180 nan 0.000 0.576 121 K N 1.637 121.406 120.400 -1.051 0.000 2.576 121 K HA 0.208 2.858 4.320 -2.783 0.000 0.209 121 K C 1.200 177.513 176.600 -0.478 0.000 1.049 121 K CA 0.623 56.312 56.287 -0.997 0.000 1.140 121 K CB -0.113 31.425 32.500 -1.603 0.000 0.871 121 K HN -0.016 nan 8.250 nan 0.000 0.479 122 S N -0.331 115.191 115.700 -0.296 0.000 2.470 122 S HA 0.010 2.810 4.470 -2.783 0.000 0.225 122 S C 0.487 175.021 174.600 -0.111 0.000 1.006 122 S CA 0.059 58.154 58.200 -0.174 0.000 0.934 122 S CB -0.071 63.060 63.200 -0.115 0.000 0.778 122 S HN 0.214 nan 8.310 nan 0.000 0.517 123 T N 2.513 117.011 114.554 -0.094 0.000 2.812 123 T HA 0.607 3.287 4.350 -2.783 0.000 0.282 123 T C -0.725 173.951 174.700 -0.041 0.000 0.990 123 T CA -0.575 61.495 62.100 -0.050 0.000 0.960 123 T CB 1.477 70.323 68.868 -0.037 0.000 0.948 123 T HN 0.180 nan 8.240 nan 0.000 0.438 124 L N 2.998 124.222 121.223 0.002 0.000 2.325 124 L HA 0.794 3.465 4.340 -2.783 0.000 0.279 124 L C -0.146 176.697 176.870 -0.044 0.000 1.054 124 L CA -0.939 53.914 54.840 0.023 0.000 0.804 124 L CB 1.576 43.725 42.059 0.151 0.000 1.200 124 L HN 0.330 nan 8.230 nan 0.000 0.436 125 V N 1.869 121.628 119.914 -0.259 0.000 2.823 125 V HA 0.995 3.446 4.120 -2.783 0.000 0.312 125 V C -0.175 175.342 176.094 -0.960 0.000 1.072 125 V CA 0.135 62.120 62.300 -0.524 0.000 0.937 125 V CB 1.812 33.451 31.823 -0.305 0.000 1.013 125 V HN 0.857 nan 8.190 nan 0.000 0.430 126 G N 3.845 111.703 108.800 -1.570 0.000 2.619 126 G HA2 0.687 2.977 3.960 -2.783 0.000 0.305 126 G HA3 0.687 2.977 3.960 -2.783 0.000 0.305 126 G C -1.594 172.579 174.900 -1.211 0.000 1.330 126 G CA -0.091 44.051 45.100 -1.595 0.000 0.789 126 G HN 1.597 nan 8.290 nan 0.000 0.487 127 H N -1.728 116.970 119.070 -0.620 0.000 3.016 127 H HA 0.844 3.735 4.556 -2.775 0.000 0.362 127 H C -1.961 173.512 175.328 0.242 0.000 1.233 127 H CA -0.891 55.070 56.048 -0.145 0.000 1.124 127 H CB 2.945 32.652 29.762 -0.092 0.000 1.850 127 H HN 0.503 nan 8.280 nan 0.000 0.549 128 D N 0.226 120.860 120.400 0.390 0.000 2.803 128 D HA 0.337 3.307 4.640 -2.783 0.000 0.218 128 D C -1.173 175.223 176.300 0.161 0.000 1.245 128 D CA -0.348 53.801 54.000 0.249 0.000 0.821 128 D CB 2.878 43.905 40.800 0.379 0.000 1.626 128 D HN 0.691 nan 8.370 nan 0.000 0.487 129 T N 2.387 116.931 114.554 -0.017 0.000 2.792 129 T HA 0.568 3.249 4.350 -2.783 0.000 0.280 129 T C -0.568 174.087 174.700 -0.075 0.000 0.990 129 T CA -0.343 61.794 62.100 0.062 0.000 0.960 129 T CB 0.346 69.293 68.868 0.130 0.000 0.939 129 T HN 0.095 nan 8.240 nan 0.000 0.439 130 F N 1.922 122.080 119.950 0.346 0.000 2.507 130 F HA 0.697 3.541 4.527 -2.806 0.000 0.327 130 F C 1.061 177.164 175.800 0.505 0.000 1.068 130 F CA -0.683 57.568 58.000 0.418 0.000 0.965 130 F CB 2.074 41.349 39.000 0.459 0.000 1.192 130 F HN 0.541 nan 8.300 nan 0.000 0.476 131 T N -2.145 112.811 114.554 0.670 0.000 2.865 131 T HA 0.398 3.078 4.350 -2.783 0.000 0.294 131 T C 0.114 174.979 174.700 0.275 0.000 1.119 131 T CA -1.024 61.366 62.100 0.482 0.000 1.007 131 T CB 2.128 71.158 68.868 0.269 0.000 1.225 131 T HN 0.560 nan 8.240 nan 0.000 0.515 132 K N 0.144 120.522 120.400 -0.038 0.000 2.426 132 K HA 0.288 2.938 4.320 -2.783 0.000 0.193 132 K C 0.377 176.983 176.600 0.011 0.000 1.028 132 K CA 0.226 56.334 56.287 -0.299 0.000 1.047 132 K CB 0.092 32.285 32.500 -0.513 0.000 0.821 132 K HN 0.533 nan 8.250 nan 0.000 0.513 133 V N 0.000 119.950 119.914 0.060 0.000 2.409 133 V HA 0.000 2.450 4.120 -2.783 0.000 0.244 133 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 133 V CB 0.000 31.773 31.823 -0.083 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556