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 1srh_1_B DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYE SAVGNAESRY VLTGRYDSAP DATA SEQUENCE AXXXSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKV 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.538 177.584 -0.077 0.000 1.274 15 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 15 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 16 G N 0.572 109.325 108.800 -0.078 0.000 2.404 16 G HA2 0.034 4.009 3.960 0.024 0.000 0.214 16 G HA3 0.034 4.009 3.960 0.024 0.000 0.214 16 G C 1.445 176.274 174.900 -0.118 0.000 1.189 16 G CA 1.383 46.474 45.100 -0.014 0.000 0.789 16 G HN 0.460 nan 8.290 nan 0.000 0.533 17 I N 1.070 121.369 120.570 -0.452 0.000 2.252 17 I HA -0.061 4.124 4.170 0.024 0.000 0.245 17 I C 1.075 177.143 176.117 -0.081 0.000 1.102 17 I CA 0.399 61.454 61.300 -0.408 0.000 1.385 17 I CB -0.657 36.896 38.000 -0.746 0.000 1.064 17 I HN -0.028 nan 8.210 nan 0.000 0.414 18 T N 1.780 116.219 114.554 -0.191 0.000 2.908 18 T HA 0.401 4.766 4.350 0.024 0.000 0.301 18 T C 0.303 174.921 174.700 -0.137 0.000 1.019 18 T CA 0.748 62.741 62.100 -0.178 0.000 1.152 18 T CB 0.681 69.444 68.868 -0.174 0.000 0.966 18 T HN 0.681 nan 8.240 nan 0.000 0.540 19 G N 2.306 110.992 108.800 -0.190 0.000 2.340 19 G HA2 0.284 4.259 3.960 0.024 0.000 0.282 19 G HA3 0.284 4.259 3.960 0.024 0.000 0.282 19 G C -1.008 173.688 174.900 -0.340 0.000 1.312 19 G CA -0.968 43.960 45.100 -0.287 0.000 0.942 19 G HN 0.680 nan 8.290 nan 0.000 0.495 20 T N 0.750 115.044 114.554 -0.434 0.000 2.771 20 T HA 0.631 4.996 4.350 0.024 0.000 0.281 20 T C -1.092 173.269 174.700 -0.565 0.000 0.982 20 T CA 0.118 61.960 62.100 -0.430 0.000 0.978 20 T CB 0.859 69.521 68.868 -0.344 0.000 0.930 20 T HN 0.481 nan 8.240 nan 0.000 0.447 21 W N 1.797 122.806 121.300 -0.485 0.000 2.882 21 W HA 0.678 5.347 4.660 0.016 0.000 0.345 21 W C -1.198 175.127 176.519 -0.323 0.000 1.125 21 W CA -1.005 56.221 57.345 -0.198 0.000 1.167 21 W CB 1.134 30.649 29.460 0.092 0.000 1.431 21 W HN 0.546 nan 8.180 nan 0.000 0.543 22 Y N 1.865 122.492 120.300 0.545 0.000 2.477 22 Y HA 0.314 4.879 4.550 0.024 0.000 0.347 22 Y C 0.424 176.497 175.900 0.288 0.000 0.981 22 Y CA -1.362 56.953 58.100 0.359 0.000 1.033 22 Y CB 1.294 39.856 38.460 0.171 0.000 1.245 22 Y HN 0.426 nan 8.280 nan 0.000 0.455 23 N N 0.881 119.691 118.700 0.183 0.000 2.538 23 N HA 0.068 4.823 4.740 0.024 0.000 0.292 23 N C 0.957 176.463 175.510 -0.007 0.000 1.262 23 N CA -0.609 52.289 53.050 -0.253 0.000 0.976 23 N CB 0.388 38.461 38.487 -0.690 0.000 1.161 23 N HN 0.670 nan 8.380 nan 0.000 0.598 24 Q N -0.181 119.594 119.800 -0.042 0.000 2.170 24 Q HA -0.092 4.262 4.340 0.024 0.000 0.203 24 Q C 1.503 177.524 176.000 0.033 0.000 0.976 24 Q CA 1.506 57.318 55.803 0.016 0.000 0.858 24 Q CB -0.815 27.931 28.738 0.014 0.000 0.907 24 Q HN 0.731 nan 8.270 nan 0.000 0.433 25 L N -0.149 121.098 121.223 0.039 0.000 2.376 25 L HA 0.101 4.455 4.340 0.024 0.000 0.219 25 L C 1.386 178.300 176.870 0.074 0.000 1.133 25 L CA 0.730 55.604 54.840 0.056 0.000 0.816 25 L CB -0.382 41.717 42.059 0.067 0.000 0.933 25 L HN 0.553 nan 8.230 nan 0.000 0.449 26 G N -0.673 108.188 108.800 0.102 0.000 2.144 26 G HA2 -0.234 3.740 3.960 0.024 0.000 0.218 26 G HA3 -0.234 3.740 3.960 0.024 0.000 0.218 26 G C 0.243 175.249 174.900 0.176 0.000 0.988 26 G CA 0.136 45.315 45.100 0.133 0.000 0.659 26 G HN 0.283 nan 8.290 nan 0.000 0.522 27 S N 0.579 116.378 115.700 0.165 0.000 2.585 27 S HA 0.589 5.073 4.470 0.024 0.000 0.273 27 S C 0.424 175.059 174.600 0.058 0.000 1.339 27 S CA 0.537 58.802 58.200 0.109 0.000 1.028 27 S CB 1.367 64.682 63.200 0.192 0.000 0.906 27 S HN 0.480 nan 8.310 nan 0.000 0.528 28 T N 3.003 117.478 114.554 -0.131 0.000 2.792 28 T HA 0.460 4.824 4.350 0.024 0.000 0.280 28 T C -1.006 173.475 174.700 -0.364 0.000 0.990 28 T CA -0.363 61.613 62.100 -0.207 0.000 0.960 28 T CB 0.468 69.257 68.868 -0.132 0.000 0.939 28 T HN 0.451 nan 8.240 nan 0.000 0.439 29 F N 4.980 124.651 119.950 -0.466 0.000 2.382 29 F HA 0.605 5.145 4.527 0.021 0.000 0.361 29 F C -1.112 174.489 175.800 -0.332 0.000 1.109 29 F CA -1.882 55.830 58.000 -0.481 0.000 1.031 29 F CB 0.262 38.887 39.000 -0.624 0.000 1.234 29 F HN 0.447 nan 8.300 nan 0.000 0.445 30 I N 7.560 127.898 120.570 -0.386 0.000 2.297 30 I HA 0.417 4.602 4.170 0.024 0.000 0.291 30 I C -0.661 175.116 176.117 -0.566 0.000 1.033 30 I CA -0.907 60.139 61.300 -0.423 0.000 1.253 30 I CB 1.241 39.093 38.000 -0.247 0.000 1.396 30 I HN 0.381 nan 8.210 nan 0.000 0.476 31 V N 5.447 124.941 119.914 -0.701 0.000 2.823 31 V HA 0.552 4.686 4.120 0.024 0.000 0.312 31 V C -0.314 175.534 176.094 -0.411 0.000 1.072 31 V CA -0.080 61.808 62.300 -0.687 0.000 0.937 31 V CB 2.714 33.800 31.823 -1.227 0.000 1.013 31 V HN 0.762 nan 8.190 nan 0.000 0.430 32 T N 5.231 119.598 114.554 -0.313 0.000 2.809 32 T HA 0.667 5.032 4.350 0.024 0.000 0.284 32 T C -0.330 174.245 174.700 -0.208 0.000 0.992 32 T CA -0.064 61.904 62.100 -0.219 0.000 0.957 32 T CB 1.312 70.094 68.868 -0.144 0.000 0.942 32 T HN 0.999 nan 8.240 nan 0.000 0.439 33 A N 2.987 125.667 122.820 -0.234 0.000 2.260 33 A HA 0.730 5.064 4.320 0.024 0.000 0.312 33 A C 0.825 178.392 177.584 -0.029 0.000 1.321 33 A CA -0.632 51.255 52.037 -0.249 0.000 0.928 33 A CB 0.152 18.795 19.000 -0.594 0.000 1.158 33 A HN 0.919 nan 8.150 nan 0.000 0.542 34 G N 0.611 109.477 108.800 0.110 0.000 2.503 34 G HA2 0.462 4.437 3.960 0.024 0.000 0.257 34 G HA3 0.462 4.437 3.960 0.024 0.000 0.257 34 G C 1.044 176.052 174.900 0.181 0.000 1.214 34 G CA 0.128 45.295 45.100 0.112 0.000 0.839 34 G HN 1.256 nan 8.290 nan 0.000 0.559 35 A N 0.823 123.698 122.820 0.092 0.000 2.015 35 A HA -0.050 4.284 4.320 0.024 0.000 0.219 35 A C 1.921 179.518 177.584 0.023 0.000 1.163 35 A CA 1.981 54.062 52.037 0.074 0.000 0.646 35 A CB -0.208 18.813 19.000 0.036 0.000 0.806 35 A HN 0.661 nan 8.150 nan 0.000 0.448 36 D N -2.043 118.361 120.400 0.006 0.000 2.355 36 D HA 0.229 4.883 4.640 0.024 0.000 0.218 36 D C 1.151 177.381 176.300 -0.117 0.000 1.004 36 D CA 1.025 55.000 54.000 -0.043 0.000 0.880 36 D CB -0.494 40.297 40.800 -0.015 0.000 0.911 36 D HN 0.823 nan 8.370 nan 0.000 0.528 37 G N -0.611 108.082 108.800 -0.179 0.000 2.154 37 G HA2 -0.005 3.969 3.960 0.024 0.000 0.186 37 G HA3 -0.005 3.969 3.960 0.024 0.000 0.186 37 G C 0.288 175.182 174.900 -0.010 0.000 1.000 37 G CA -0.024 44.799 45.100 -0.462 0.000 0.664 37 G HN 0.743 nan 8.290 nan 0.000 0.513 38 A N 0.243 123.158 122.820 0.158 0.000 2.327 38 A HA 0.823 5.158 4.320 0.024 0.000 0.283 38 A C 0.127 177.839 177.584 0.213 0.000 1.127 38 A CA -0.169 51.965 52.037 0.162 0.000 0.810 38 A CB 0.686 19.735 19.000 0.082 0.000 1.066 38 A HN 0.772 nan 8.150 nan 0.000 0.492 39 L N 2.418 123.727 121.223 0.143 0.000 2.333 39 L HA 0.612 4.966 4.340 0.024 0.000 0.280 39 L C -0.004 176.866 176.870 0.000 0.000 1.004 39 L CA -0.403 54.457 54.840 0.033 0.000 0.820 39 L CB 2.171 44.268 42.059 0.062 0.000 1.247 39 L HN 0.944 nan 8.230 nan 0.000 0.416 40 T N -0.487 114.025 114.554 -0.070 0.000 2.909 40 T HA 0.933 5.298 4.350 0.024 0.000 0.299 40 T C -0.233 174.392 174.700 -0.125 0.000 1.073 40 T CA -0.358 61.706 62.100 -0.060 0.000 0.999 40 T CB 2.715 71.562 68.868 -0.036 0.000 1.098 40 T HN 0.888 nan 8.240 nan 0.000 0.477 41 G N 0.405 109.150 108.800 -0.093 0.000 2.360 41 G HA2 0.510 4.485 3.960 0.024 0.000 0.276 41 G HA3 0.510 4.485 3.960 0.024 0.000 0.276 41 G C -1.389 173.482 174.900 -0.049 0.000 1.256 41 G CA -0.480 44.543 45.100 -0.127 0.000 0.890 41 G HN 0.906 nan 8.290 nan 0.000 0.486 42 T N -0.161 114.363 114.554 -0.051 0.000 2.893 42 T HA 0.610 4.975 4.350 0.024 0.000 0.293 42 T C -1.956 172.812 174.700 0.113 0.000 1.027 42 T CA -0.179 61.946 62.100 0.042 0.000 0.988 42 T CB 1.802 70.671 68.868 0.002 0.000 1.043 42 T HN 0.580 nan 8.240 nan 0.000 0.461 43 Y N 1.976 122.339 120.300 0.105 0.000 2.350 43 Y HA 0.532 5.096 4.550 0.023 0.000 0.338 43 Y C -0.261 175.827 175.900 0.315 0.000 0.961 43 Y CA -0.815 57.396 58.100 0.184 0.000 1.100 43 Y CB 1.335 39.884 38.460 0.150 0.000 1.179 43 Y HN 0.602 nan 8.280 nan 0.000 0.454 44 E N 4.336 124.590 120.200 0.091 0.000 2.185 44 E HA 0.363 4.727 4.350 0.024 0.000 0.261 44 E C -1.235 175.505 176.600 0.232 0.000 0.879 44 E CA -0.437 56.107 56.400 0.241 0.000 0.756 44 E CB 1.317 31.075 29.700 0.096 0.000 1.152 44 E HN 0.598 nan 8.360 nan 0.000 0.416 45 S N 2.379 118.372 115.700 0.488 0.000 2.632 45 S HA 0.547 5.031 4.470 0.024 0.000 0.271 45 S C 0.450 175.169 174.600 0.198 0.000 1.260 45 S CA 0.255 58.697 58.200 0.402 0.000 1.010 45 S CB 1.374 64.758 63.200 0.307 0.000 0.965 45 S HN 0.652 nan 8.310 nan 0.000 0.534 46 A N 2.121 125.024 122.820 0.139 0.000 2.382 46 A HA 0.489 4.824 4.320 0.024 0.000 0.228 46 A C 0.317 177.918 177.584 0.029 0.000 1.217 46 A CA 0.296 52.381 52.037 0.079 0.000 0.923 46 A CB -0.067 18.982 19.000 0.082 0.000 0.979 46 A HN 1.000 nan 8.150 nan 0.000 0.515 47 V N -4.635 115.273 119.914 -0.011 0.000 3.141 47 V HA 0.930 5.064 4.120 0.024 0.000 0.312 47 V C 0.440 176.431 176.094 -0.172 0.000 1.157 47 V CA -0.451 61.804 62.300 -0.074 0.000 1.041 47 V CB 0.628 32.405 31.823 -0.076 0.000 1.071 47 V HN 1.863 nan 8.190 nan 0.000 0.441 48 G N 1.078 109.773 108.800 -0.175 0.000 2.796 48 G HA2 -0.279 3.695 3.960 0.024 0.000 0.226 48 G HA3 -0.279 3.695 3.960 0.024 0.000 0.226 48 G C 0.000 174.797 174.900 -0.171 0.000 1.381 48 G CA 0.252 45.213 45.100 -0.232 0.000 0.867 48 G HN 1.746 nan 8.290 nan 0.000 0.552 49 N N 0.881 119.475 118.700 -0.177 0.000 3.127 49 N HA 0.433 5.188 4.740 0.024 0.000 0.317 49 N C 0.281 175.762 175.510 -0.047 0.000 1.242 49 N CA 0.481 53.476 53.050 -0.091 0.000 1.203 49 N CB -0.581 37.851 38.487 -0.091 0.000 1.462 49 N HN 1.144 nan 8.380 nan 0.000 0.546 50 A N 1.952 124.773 122.820 0.001 0.000 2.539 50 A HA 0.544 4.878 4.320 0.024 0.000 0.296 50 A C -1.288 176.423 177.584 0.212 0.000 1.073 50 A CA -0.749 51.403 52.037 0.193 0.000 0.700 50 A CB 1.517 20.577 19.000 0.100 0.000 1.296 50 A HN 0.605 nan 8.150 nan 0.000 0.405 51 E N 0.604 120.989 120.200 0.309 0.000 2.406 51 E HA 0.583 4.947 4.350 0.024 0.000 0.297 51 E C -0.484 176.113 176.600 -0.005 0.000 0.917 51 E CA -0.004 56.464 56.400 0.112 0.000 0.795 51 E CB 1.080 30.791 29.700 0.017 0.000 1.285 51 E HN 2.003 nan 8.360 nan 0.000 0.400 52 S N 1.569 117.249 115.700 -0.034 0.000 4.090 52 S HA -0.116 4.368 4.470 0.024 0.000 0.639 52 S C -1.031 173.523 174.600 -0.076 0.000 1.390 52 S CA -0.108 58.019 58.200 -0.121 0.000 1.564 52 S CB -0.288 62.783 63.200 -0.215 0.000 0.327 52 S HN 0.723 nan 8.310 nan 0.000 1.783 53 R N 0.175 120.604 120.500 -0.118 0.000 2.536 53 R HA 0.642 4.997 4.340 0.024 0.000 0.279 53 R C -1.199 174.977 176.300 -0.206 0.000 1.001 53 R CA -0.372 55.717 56.100 -0.019 0.000 1.027 53 R CB 0.570 30.886 30.300 0.026 0.000 1.096 53 R HN 0.533 nan 8.270 nan 0.000 0.502 54 Y N -0.607 119.803 120.300 0.183 0.000 2.499 54 Y HA 0.254 4.818 4.550 0.023 0.000 0.347 54 Y C 0.164 176.101 175.900 0.061 0.000 0.987 54 Y CA -1.114 57.053 58.100 0.111 0.000 1.044 54 Y CB 1.671 40.165 38.460 0.056 0.000 1.245 54 Y HN 0.178 nan 8.280 nan 0.000 0.461 55 V N 4.597 124.610 119.914 0.166 0.000 2.637 55 V HA 0.185 4.320 4.120 0.024 0.000 0.296 55 V C -0.189 175.952 176.094 0.078 0.000 1.046 55 V CA -0.158 62.196 62.300 0.090 0.000 1.066 55 V CB 0.434 32.291 31.823 0.058 0.000 0.968 55 V HN 0.570 nan 8.190 nan 0.000 0.483 56 L N 3.379 124.647 121.223 0.076 0.000 2.341 56 L HA 0.998 5.353 4.340 0.024 0.000 0.267 56 L C -0.467 176.452 176.870 0.082 0.000 1.009 56 L CA -0.146 54.755 54.840 0.101 0.000 0.819 56 L CB 2.348 44.482 42.059 0.124 0.000 1.323 56 L HN 0.541 nan 8.230 nan 0.000 0.425 57 T N 0.916 115.547 114.554 0.128 0.000 2.956 57 T HA 0.886 5.250 4.350 0.024 0.000 0.312 57 T C -0.543 174.271 174.700 0.191 0.000 1.151 57 T CA 0.143 62.310 62.100 0.113 0.000 1.024 57 T CB 1.279 70.192 68.868 0.075 0.000 1.140 57 T HN 1.334 nan 8.240 nan 0.000 0.473 58 G N 2.773 111.682 108.800 0.182 0.000 2.682 58 G HA2 0.739 4.714 3.960 0.024 0.000 0.303 58 G HA3 0.739 4.714 3.960 0.024 0.000 0.303 58 G C -1.928 173.085 174.900 0.189 0.000 1.341 58 G CA -0.771 44.469 45.100 0.235 0.000 0.784 58 G HN 0.679 nan 8.290 nan 0.000 0.497 59 R N -1.122 119.505 120.500 0.212 0.000 2.771 59 R HA 0.631 4.985 4.340 0.024 0.000 0.274 59 R C -1.619 174.845 176.300 0.274 0.000 0.987 59 R CA -0.698 55.515 56.100 0.189 0.000 0.908 59 R CB 1.780 32.140 30.300 0.099 0.000 1.213 59 R HN 0.880 nan 8.270 nan 0.000 0.468 60 Y N -2.139 118.196 120.300 0.057 0.000 2.597 60 Y HA 0.416 4.981 4.550 0.025 0.000 0.340 60 Y C -1.027 174.898 175.900 0.042 0.000 1.097 60 Y CA -1.539 56.595 58.100 0.056 0.000 1.037 60 Y CB 1.197 39.679 38.460 0.038 0.000 1.305 60 Y HN 0.443 nan 8.280 nan 0.000 0.463 61 D N 1.515 121.894 120.400 -0.035 0.000 2.338 61 D HA 0.161 4.816 4.640 0.024 0.000 0.255 61 D C 0.580 176.733 176.300 -0.244 0.000 1.237 61 D CA 0.468 54.396 54.000 -0.120 0.000 0.883 61 D CB 0.984 41.801 40.800 0.028 0.000 1.087 61 D HN 0.674 nan 8.370 nan 0.000 0.485 62 S N 2.256 117.690 115.700 -0.444 0.000 2.593 62 S HA 0.267 4.751 4.470 0.024 0.000 0.217 62 S C 0.797 175.349 174.600 -0.080 0.000 0.966 62 S CA -0.178 57.810 58.200 -0.353 0.000 0.914 62 S CB 0.383 63.314 63.200 -0.448 0.000 0.776 62 S HN 0.458 nan 8.310 nan 0.000 0.523 63 A N 2.563 125.354 122.820 -0.048 0.000 3.370 63 A HA 0.570 4.905 4.320 0.024 0.000 0.295 63 A C -2.668 174.931 177.584 0.025 0.000 1.030 63 A CA -1.226 50.811 52.037 0.000 0.000 0.883 63 A CB 0.349 19.340 19.000 -0.015 0.000 1.191 63 A HN 0.348 nan 8.150 nan 0.000 0.507 64 P HA 0.440 nan 4.420 nan 0.000 0.272 64 P C 0.508 177.845 177.300 0.061 0.000 1.240 64 P CA 0.055 63.201 63.100 0.075 0.000 0.791 64 P CB 0.899 32.672 31.700 0.123 0.000 0.978 70 G N 1.340 110.176 108.800 0.060 0.000 2.634 70 G HA2 0.484 4.458 3.960 0.024 0.000 0.255 70 G HA3 0.484 4.458 3.960 0.024 0.000 0.255 70 G C -0.640 174.337 174.900 0.128 0.000 1.205 70 G CA 0.279 45.424 45.100 0.075 0.000 0.884 70 G HN 0.348 nan 8.290 nan 0.000 0.549 71 T N 0.844 115.516 114.554 0.197 0.000 2.756 71 T HA 0.551 4.916 4.350 0.024 0.000 0.290 71 T C 0.560 175.398 174.700 0.229 0.000 0.985 71 T CA -0.039 62.209 62.100 0.248 0.000 0.955 71 T CB 1.187 70.282 68.868 0.379 0.000 0.930 71 T HN 0.821 nan 8.240 nan 0.000 0.451 72 A N 4.450 127.377 122.820 0.180 0.000 2.425 72 A HA 0.743 5.077 4.320 0.024 0.000 0.249 72 A C 0.112 177.820 177.584 0.208 0.000 1.084 72 A CA -0.418 51.716 52.037 0.161 0.000 0.781 72 A CB -0.107 18.960 19.000 0.112 0.000 1.019 72 A HN 0.983 nan 8.150 nan 0.000 0.490 73 L N -0.427 120.921 121.223 0.209 0.000 2.765 73 L HA 1.017 5.371 4.340 0.024 0.000 0.263 73 L C -0.331 176.680 176.870 0.234 0.000 1.068 73 L CA -0.501 54.495 54.840 0.261 0.000 0.903 73 L CB 1.666 43.902 42.059 0.296 0.000 1.512 73 L HN 1.231 nan 8.230 nan 0.000 0.404 74 G N -0.487 108.491 108.800 0.296 0.000 2.547 74 G HA2 0.599 4.574 3.960 0.024 0.000 0.291 74 G HA3 0.599 4.574 3.960 0.024 0.000 0.291 74 G C -2.581 172.552 174.900 0.389 0.000 1.471 74 G CA -0.086 45.145 45.100 0.218 0.000 0.798 74 G HN 1.438 nan 8.290 nan 0.000 0.504 75 W N -0.493 120.864 121.300 0.095 0.000 3.059 75 W HA 0.780 5.452 4.660 0.019 0.000 0.329 75 W C -1.167 175.436 176.519 0.140 0.000 1.246 75 W CA -1.153 56.236 57.345 0.073 0.000 1.190 75 W CB 0.885 30.344 29.460 -0.001 0.000 1.423 75 W HN 0.645 nan 8.180 nan 0.000 0.571 76 T N 1.745 116.458 114.554 0.265 0.000 2.893 76 T HA 0.668 5.033 4.350 0.024 0.000 0.291 76 T C -1.489 173.281 174.700 0.118 0.000 1.028 76 T CA -0.731 61.436 62.100 0.112 0.000 0.995 76 T CB 1.933 70.814 68.868 0.023 0.000 1.051 76 T HN 0.485 nan 8.240 nan 0.000 0.470 77 V N 1.845 121.713 119.914 -0.077 0.000 2.525 77 V HA 0.726 4.860 4.120 0.024 0.000 0.299 77 V C -0.149 175.561 176.094 -0.641 0.000 1.034 77 V CA -0.988 61.077 62.300 -0.391 0.000 0.863 77 V CB 1.557 32.946 31.823 -0.722 0.000 0.999 77 V HN 1.135 nan 8.190 nan 0.000 0.423 78 A N 3.906 126.472 122.820 -0.424 0.000 2.289 78 A HA 0.577 4.911 4.320 0.024 0.000 0.298 78 A C -0.470 176.892 177.584 -0.371 0.000 1.208 78 A CA -0.433 51.419 52.037 -0.309 0.000 0.845 78 A CB 0.234 19.177 19.000 -0.095 0.000 1.125 78 A HN 0.940 nan 8.150 nan 0.000 0.517 79 W N 2.538 123.747 121.300 -0.151 0.000 1.992 79 W HA 0.307 4.980 4.660 0.022 0.000 0.449 79 W C 0.787 177.278 176.519 -0.047 0.000 0.617 79 W CA 0.074 57.213 57.345 -0.343 0.000 2.341 79 W CB 0.035 29.254 29.460 -0.401 0.000 1.156 79 W HN 0.601 nan 8.180 nan 0.000 0.538 80 K N 2.653 123.238 120.400 0.309 0.000 2.443 80 K HA 0.255 4.589 4.320 0.024 0.000 0.252 80 K C -0.407 176.420 176.600 0.378 0.000 0.933 80 K CA -0.529 55.950 56.287 0.321 0.000 0.792 80 K CB 0.925 33.513 32.500 0.146 0.000 1.185 80 K HN 0.137 nan 8.250 nan 0.000 0.425 81 N N 1.672 120.529 118.700 0.263 0.000 3.387 81 N HA 0.202 4.956 4.740 0.024 0.000 0.322 81 N C -0.099 175.395 175.510 -0.026 0.000 1.588 81 N CA -0.669 52.411 53.050 0.051 0.000 0.778 81 N CB -0.001 38.376 38.487 -0.183 0.000 1.883 81 N HN 0.387 nan 8.380 nan 0.000 0.628 82 N N -1.145 117.452 118.700 -0.171 0.000 2.459 82 N HA 0.005 4.760 4.740 0.024 0.000 0.181 82 N C 0.458 175.658 175.510 -0.517 0.000 1.046 82 N CA 1.010 53.823 53.050 -0.394 0.000 0.904 82 N CB -0.167 37.974 38.487 -0.577 0.000 0.964 82 N HN 0.486 nan 8.380 nan 0.000 0.444 83 Y N 0.268 120.559 120.300 -0.015 0.000 2.464 83 Y HA 0.232 4.797 4.550 0.025 0.000 0.288 83 Y C 1.002 176.921 175.900 0.031 0.000 1.133 83 Y CA -0.063 58.038 58.100 0.002 0.000 1.223 83 Y CB 0.404 38.856 38.460 -0.013 0.000 1.187 83 Y HN -0.065 nan 8.280 nan 0.000 0.539 84 R N -0.272 120.354 120.500 0.210 0.000 2.817 84 R HA 0.549 4.904 4.340 0.024 0.000 0.268 84 R C -1.749 174.644 176.300 0.156 0.000 1.027 84 R CA -1.039 55.161 56.100 0.167 0.000 0.928 84 R CB 1.294 31.706 30.300 0.186 0.000 1.228 84 R HN -0.147 nan 8.270 nan 0.000 0.469 85 N N -0.353 118.367 118.700 0.033 0.000 2.571 85 N HA 0.311 5.066 4.740 0.024 0.000 0.286 85 N C -0.981 174.350 175.510 -0.299 0.000 1.138 85 N CA -0.301 52.678 53.050 -0.117 0.000 0.859 85 N CB 2.160 40.510 38.487 -0.228 0.000 1.414 85 N HN 0.775 nan 8.380 nan 0.000 0.529 86 A N 2.118 124.860 122.820 -0.130 0.000 2.275 86 A HA 0.151 4.485 4.320 0.024 0.000 0.212 86 A C 0.043 177.602 177.584 -0.042 0.000 1.201 86 A CA 0.078 52.055 52.037 -0.099 0.000 0.843 86 A CB -0.505 18.459 19.000 -0.059 0.000 0.873 86 A HN 0.778 nan 8.150 nan 0.000 0.492 87 H N 0.496 119.615 119.070 0.082 0.000 2.604 87 H HA -0.154 4.417 4.556 0.024 0.000 0.321 87 H C 0.166 175.524 175.328 0.051 0.000 1.132 87 H CA 0.926 57.007 56.048 0.056 0.000 1.129 87 H CB -2.065 27.715 29.762 0.030 0.000 1.526 87 H HN 0.830 nan 8.280 nan 0.000 0.415 88 S N -1.804 113.997 115.700 0.168 0.000 2.615 88 S HA 0.915 5.400 4.470 0.024 0.000 0.269 88 S C -0.816 173.902 174.600 0.197 0.000 1.161 88 S CA -0.476 57.818 58.200 0.157 0.000 0.817 88 S CB 3.004 66.277 63.200 0.122 0.000 1.131 88 S HN 0.967 nan 8.310 nan 0.000 0.467 89 A N 0.657 123.556 122.820 0.132 0.000 2.520 89 A HA 0.828 5.163 4.320 0.024 0.000 0.298 89 A C -0.676 176.876 177.584 -0.053 0.000 1.051 89 A CA -0.714 51.301 52.037 -0.037 0.000 0.690 89 A CB 1.631 20.589 19.000 -0.070 0.000 1.281 89 A HN 0.898 nan 8.150 nan 0.000 0.402 90 T N 1.900 116.331 114.554 -0.206 0.000 2.856 90 T HA 0.736 5.100 4.350 0.024 0.000 0.283 90 T C -0.140 174.269 174.700 -0.485 0.000 1.008 90 T CA -0.153 61.702 62.100 -0.409 0.000 0.997 90 T CB 1.516 69.945 68.868 -0.732 0.000 0.992 90 T HN 1.095 nan 8.240 nan 0.000 0.454 91 T N 0.141 114.408 114.554 -0.477 0.000 2.812 91 T HA 0.595 4.959 4.350 0.024 0.000 0.282 91 T C -1.068 173.372 174.700 -0.432 0.000 0.990 91 T CA -0.847 61.060 62.100 -0.321 0.000 0.960 91 T CB 1.030 69.803 68.868 -0.159 0.000 0.948 91 T HN 0.572 nan 8.240 nan 0.000 0.438 92 W N 1.975 122.885 121.300 -0.650 0.000 2.478 92 W HA 0.593 5.265 4.660 0.020 0.000 0.318 92 W C 0.056 176.256 176.519 -0.531 0.000 1.062 92 W CA -0.897 56.019 57.345 -0.715 0.000 1.210 92 W CB 2.215 30.782 29.460 -1.487 0.000 1.325 92 W HN 0.714 nan 8.180 nan 0.000 0.496 93 S N 1.973 117.640 115.700 -0.055 0.000 2.561 93 S HA 0.866 5.351 4.470 0.024 0.000 0.303 93 S C -0.145 174.491 174.600 0.060 0.000 1.110 93 S CA -0.007 58.192 58.200 -0.002 0.000 1.034 93 S CB 1.331 64.527 63.200 -0.006 0.000 1.010 93 S HN 0.764 nan 8.310 nan 0.000 0.482 94 G N 2.746 111.605 108.800 0.100 0.000 2.450 94 G HA2 0.532 4.506 3.960 0.024 0.000 0.273 94 G HA3 0.532 4.506 3.960 0.024 0.000 0.273 94 G C -2.082 172.910 174.900 0.153 0.000 1.221 94 G CA -0.586 44.594 45.100 0.134 0.000 0.900 94 G HN 0.906 nan 8.290 nan 0.000 0.483 95 Q N -1.206 118.694 119.800 0.166 0.000 2.340 95 Q HA 0.585 4.939 4.340 0.024 0.000 0.276 95 Q C -1.998 174.115 176.000 0.188 0.000 1.048 95 Q CA -1.034 54.873 55.803 0.173 0.000 0.832 95 Q CB 2.559 31.376 28.738 0.132 0.000 1.373 95 Q HN 0.766 nan 8.270 nan 0.000 0.409 96 Y N 2.120 122.465 120.300 0.075 0.000 2.336 96 Y HA 0.520 5.086 4.550 0.027 0.000 0.335 96 Y C -1.394 174.563 175.900 0.095 0.000 1.046 96 Y CA -0.474 57.655 58.100 0.047 0.000 1.198 96 Y CB 1.271 39.737 38.460 0.011 0.000 1.182 96 Y HN 0.493 nan 8.280 nan 0.000 0.502 97 V N 7.626 127.248 119.914 -0.486 0.000 2.350 97 V HA 0.519 4.653 4.120 0.024 0.000 0.285 97 V C 0.680 176.361 176.094 -0.688 0.000 1.014 97 V CA -0.429 61.617 62.300 -0.424 0.000 0.831 97 V CB 0.749 32.495 31.823 -0.129 0.000 1.000 97 V HN 1.073 nan 8.190 nan 0.000 0.433 98 G N 2.592 110.964 108.800 -0.713 0.000 2.588 98 G HA2 0.730 4.704 3.960 0.024 0.000 0.278 98 G HA3 0.730 4.704 3.960 0.024 0.000 0.278 98 G C 0.296 175.137 174.900 -0.099 0.000 1.307 98 G CA 0.280 45.151 45.100 -0.381 0.000 1.016 98 G HN 1.533 nan 8.290 nan 0.000 0.503 99 G N -2.297 106.510 108.800 0.011 0.000 2.331 99 G HA2 0.416 4.390 3.960 0.024 0.000 0.479 99 G HA3 0.416 4.390 3.960 0.024 0.000 0.479 99 G C 0.958 175.879 174.900 0.036 0.000 1.262 99 G CA 0.540 45.654 45.100 0.023 0.000 1.029 99 G HN 1.641 nan 8.290 nan 0.000 0.487 100 A N -0.244 122.593 122.820 0.028 0.000 1.908 100 A HA 0.190 4.524 4.320 0.024 0.000 0.218 100 A C 1.438 179.040 177.584 0.029 0.000 1.181 100 A CA 2.477 54.528 52.037 0.025 0.000 0.627 100 A CB -0.530 18.482 19.000 0.020 0.000 0.818 100 A HN 1.583 nan 8.150 nan 0.000 0.445 101 E N -0.223 120.000 120.200 0.037 0.000 3.167 101 E HA 0.617 4.981 4.350 0.024 0.000 0.212 101 E C -0.234 176.418 176.600 0.087 0.000 1.143 101 E CA -0.397 56.037 56.400 0.056 0.000 1.002 101 E CB 0.402 30.135 29.700 0.055 0.000 1.315 101 E HN 0.367 nan 8.360 nan 0.000 0.422 102 A N 3.021 125.907 122.820 0.110 0.000 2.540 102 A HA 0.296 4.630 4.320 0.024 0.000 0.239 102 A C -0.064 177.753 177.584 0.388 0.000 1.061 102 A CA 0.092 52.245 52.037 0.194 0.000 0.758 102 A CB 0.302 19.495 19.000 0.322 0.000 0.991 102 A HN 0.678 nan 8.150 nan 0.000 0.502 103 R N 0.588 121.293 120.500 0.342 0.000 2.740 103 R HA 0.625 4.979 4.340 0.024 0.000 0.273 103 R C -1.480 174.960 176.300 0.232 0.000 0.998 103 R CA -0.654 55.679 56.100 0.389 0.000 0.900 103 R CB 2.040 32.472 30.300 0.220 0.000 1.223 103 R HN 0.687 nan 8.270 nan 0.000 0.466 104 I N 2.393 123.100 120.570 0.229 0.000 2.420 104 I HA 0.293 4.478 4.170 0.024 0.000 0.282 104 I C -0.822 175.485 176.117 0.318 0.000 1.019 104 I CA -0.861 60.538 61.300 0.165 0.000 1.130 104 I CB 1.576 39.542 38.000 -0.056 0.000 1.262 104 I HN 0.312 nan 8.210 nan 0.000 0.454 105 N N 5.279 124.124 118.700 0.242 0.000 2.426 105 N HA 0.385 5.140 4.740 0.024 0.000 0.257 105 N C -0.184 175.477 175.510 0.251 0.000 1.002 105 N CA -0.174 53.016 53.050 0.234 0.000 0.942 105 N CB 1.944 40.524 38.487 0.155 0.000 1.112 105 N HN 0.655 nan 8.380 nan 0.000 0.499 106 T N -0.835 113.909 114.554 0.316 0.000 2.916 106 T HA 0.511 4.876 4.350 0.024 0.000 0.292 106 T C -0.608 174.244 174.700 0.253 0.000 1.064 106 T CA -0.858 61.426 62.100 0.308 0.000 1.011 106 T CB 2.148 71.294 68.868 0.464 0.000 1.152 106 T HN 0.285 nan 8.240 nan 0.000 0.510 107 Q N 0.947 120.838 119.800 0.151 0.000 2.375 107 Q HA 0.516 4.870 4.340 0.024 0.000 0.271 107 Q C -1.228 174.754 176.000 -0.030 0.000 1.074 107 Q CA -0.924 54.869 55.803 -0.016 0.000 0.808 107 Q CB 2.595 31.295 28.738 -0.062 0.000 1.327 107 Q HN 0.854 nan 8.270 nan 0.000 0.441 108 W N 2.242 123.429 121.300 -0.188 0.000 2.950 108 W HA 0.732 5.403 4.660 0.019 0.000 0.340 108 W C -2.042 174.277 176.519 -0.334 0.000 1.139 108 W CA -1.078 56.004 57.345 -0.438 0.000 1.188 108 W CB 0.786 29.701 29.460 -0.908 0.000 1.426 108 W HN 0.424 nan 8.180 nan 0.000 0.531 109 L N 4.435 125.685 121.223 0.045 0.000 2.356 109 L HA 0.433 4.788 4.340 0.024 0.000 0.277 109 L C -0.606 176.291 176.870 0.045 0.000 0.996 109 L CA -1.032 53.831 54.840 0.038 0.000 0.822 109 L CB 1.871 43.898 42.059 -0.052 0.000 1.256 109 L HN 0.285 nan 8.230 nan 0.000 0.413 110 L N 3.393 124.695 121.223 0.132 0.000 2.318 110 L HA 0.560 4.914 4.340 0.024 0.000 0.277 110 L C -0.713 176.162 176.870 0.009 0.000 1.008 110 L CA 0.210 55.061 54.840 0.019 0.000 0.846 110 L CB 1.260 43.298 42.059 -0.034 0.000 1.220 110 L HN 0.535 nan 8.230 nan 0.000 0.423 111 T N 3.415 117.964 114.554 -0.009 0.000 2.795 111 T HA 0.508 4.873 4.350 0.024 0.000 0.282 111 T C 0.244 174.945 174.700 0.000 0.000 0.980 111 T CA -0.259 61.833 62.100 -0.014 0.000 1.012 111 T CB 1.163 70.020 68.868 -0.019 0.000 0.936 111 T HN 0.667 nan 8.240 nan 0.000 0.457 112 S N 1.518 117.209 115.700 -0.015 0.000 2.578 112 S HA 0.633 5.117 4.470 0.024 0.000 0.283 112 S C 0.767 175.367 174.600 -0.000 0.000 1.195 112 S CA -0.897 57.305 58.200 0.003 0.000 1.050 112 S CB 1.295 64.484 63.200 -0.019 0.000 1.012 112 S HN 0.896 nan 8.310 nan 0.000 0.511 113 G N 1.847 110.663 108.800 0.027 0.000 2.364 113 G HA2 0.471 4.445 3.960 0.024 0.000 0.267 113 G HA3 0.471 4.445 3.960 0.024 0.000 0.267 113 G C 0.016 174.902 174.900 -0.024 0.000 1.233 113 G CA -0.266 44.834 45.100 0.001 0.000 0.885 113 G HN 0.705 nan 8.290 nan 0.000 0.490 114 T N -0.940 113.593 114.554 -0.036 0.000 2.865 114 T HA 0.723 5.087 4.350 0.024 0.000 0.294 114 T C 0.501 175.180 174.700 -0.035 0.000 1.119 114 T CA -0.185 61.888 62.100 -0.045 0.000 1.007 114 T CB 1.488 70.315 68.868 -0.070 0.000 1.225 114 T HN 0.793 nan 8.240 nan 0.000 0.515 115 T N -0.655 113.882 114.554 -0.029 0.000 2.766 115 T HA 0.294 4.659 4.350 0.024 0.000 0.295 115 T C 1.104 175.804 174.700 0.000 0.000 1.024 115 T CA -0.438 61.655 62.100 -0.013 0.000 1.018 115 T CB 0.290 69.154 68.868 -0.006 0.000 1.002 115 T HN 0.727 nan 8.240 nan 0.000 0.532 116 E N 0.489 120.697 120.200 0.013 0.000 2.204 116 E HA -0.065 4.299 4.350 0.024 0.000 0.194 116 E C 2.327 178.963 176.600 0.061 0.000 0.989 116 E CA 0.933 57.351 56.400 0.030 0.000 0.824 116 E CB -0.338 29.377 29.700 0.026 0.000 0.756 116 E HN 0.793 nan 8.360 nan 0.000 0.477 117 A N 1.654 124.513 122.820 0.064 0.000 2.014 117 A HA -0.087 4.247 4.320 0.024 0.000 0.218 117 A C 1.618 179.300 177.584 0.163 0.000 1.163 117 A CA 0.872 52.975 52.037 0.109 0.000 0.652 117 A CB 0.036 19.085 19.000 0.082 0.000 0.808 117 A HN 0.078 nan 8.150 nan 0.000 0.449 118 N N -0.581 118.151 118.700 0.054 0.000 2.203 118 N HA 0.255 5.009 4.740 0.024 0.000 0.207 118 N C 1.352 176.746 175.510 -0.194 0.000 1.130 118 N CA 0.731 53.728 53.050 -0.088 0.000 0.861 118 N CB 0.332 38.752 38.487 -0.111 0.000 1.005 118 N HN 0.392 nan 8.380 nan 0.000 0.507 119 A N 1.391 124.189 122.820 -0.037 0.000 1.940 119 A HA -0.138 4.197 4.320 0.024 0.000 0.219 119 A C 1.960 179.527 177.584 -0.028 0.000 1.176 119 A CA 1.022 53.044 52.037 -0.024 0.000 0.631 119 A CB -0.951 18.072 19.000 0.039 0.000 0.814 119 A HN 0.627 nan 8.150 nan 0.000 0.446 120 W N 1.264 122.560 121.300 -0.006 0.000 2.350 120 W HA -0.130 4.544 4.660 0.024 0.000 0.289 120 W C 0.390 176.905 176.519 -0.008 0.000 1.215 120 W CA 1.420 58.760 57.345 -0.008 0.000 1.236 120 W CB -0.526 28.930 29.460 -0.008 0.000 1.130 120 W HN 0.421 nan 8.180 nan 0.000 0.541 121 K N 1.196 121.055 120.400 -0.902 0.000 2.861 121 K HA 0.222 4.557 4.320 0.024 0.000 0.210 121 K C 0.887 177.226 176.600 -0.434 0.000 1.112 121 K CA 0.488 56.279 56.287 -0.825 0.000 1.076 121 K CB -0.133 31.527 32.500 -1.398 0.000 0.853 121 K HN 0.045 nan 8.250 nan 0.000 0.463 122 S N -1.280 114.263 115.700 -0.261 0.000 2.478 122 S HA 0.041 4.525 4.470 0.024 0.000 0.222 122 S C 0.413 174.954 174.600 -0.099 0.000 1.008 122 S CA -0.110 57.998 58.200 -0.155 0.000 0.928 122 S CB -0.258 62.881 63.200 -0.101 0.000 0.781 122 S HN 0.220 nan 8.310 nan 0.000 0.518 123 T N 2.552 117.054 114.554 -0.087 0.000 2.792 123 T HA 0.631 4.996 4.350 0.024 0.000 0.280 123 T C -0.678 174.000 174.700 -0.036 0.000 0.990 123 T CA -0.605 61.467 62.100 -0.046 0.000 0.960 123 T CB 1.597 70.444 68.868 -0.035 0.000 0.939 123 T HN 0.175 nan 8.240 nan 0.000 0.439 124 L N 2.685 123.915 121.223 0.012 0.000 2.344 124 L HA 0.832 5.186 4.340 0.024 0.000 0.272 124 L C -0.335 176.528 176.870 -0.012 0.000 1.035 124 L CA -1.113 53.751 54.840 0.040 0.000 0.807 124 L CB 1.769 43.916 42.059 0.147 0.000 1.237 124 L HN 0.343 nan 8.230 nan 0.000 0.442 125 V N 1.340 121.119 119.914 -0.225 0.000 2.709 125 V HA 0.965 5.099 4.120 0.024 0.000 0.308 125 V C -0.242 175.274 176.094 -0.963 0.000 1.062 125 V CA 0.114 62.101 62.300 -0.522 0.000 0.901 125 V CB 1.780 33.426 31.823 -0.296 0.000 1.003 125 V HN 0.863 nan 8.190 nan 0.000 0.425 126 G N 4.055 111.820 108.800 -1.724 0.000 2.682 126 G HA2 0.723 4.698 3.960 0.024 0.000 0.303 126 G HA3 0.723 4.698 3.960 0.024 0.000 0.303 126 G C -1.585 172.592 174.900 -1.204 0.000 1.341 126 G CA -0.303 43.841 45.100 -1.594 0.000 0.784 126 G HN 1.420 nan 8.290 nan 0.000 0.497 127 H N -1.549 117.131 119.070 -0.650 0.000 2.894 127 H HA 0.774 5.340 4.556 0.018 0.000 0.367 127 H C -1.960 173.483 175.328 0.191 0.000 1.144 127 H CA -0.979 54.965 56.048 -0.174 0.000 1.180 127 H CB 2.724 32.423 29.762 -0.104 0.000 1.758 127 H HN 0.285 nan 8.280 nan 0.000 0.541 128 D N 1.929 122.537 120.400 0.347 0.000 2.738 128 D HA 0.337 4.991 4.640 0.024 0.000 0.237 128 D C -0.691 175.696 176.300 0.144 0.000 1.123 128 D CA -0.525 53.607 54.000 0.220 0.000 0.856 128 D CB 2.495 43.474 40.800 0.299 0.000 1.552 128 D HN 0.633 nan 8.370 nan 0.000 0.480 129 T N 1.822 116.370 114.554 -0.010 0.000 2.770 129 T HA 0.462 4.827 4.350 0.024 0.000 0.283 129 T C -0.393 174.280 174.700 -0.044 0.000 0.988 129 T CA -0.431 61.718 62.100 0.082 0.000 0.957 129 T CB 0.208 69.156 68.868 0.133 0.000 0.930 129 T HN 0.056 nan 8.240 nan 0.000 0.443 130 F N 2.635 122.749 119.950 0.274 0.000 2.420 130 F HA 0.601 5.147 4.527 0.031 0.000 0.342 130 F C 1.187 177.305 175.800 0.529 0.000 1.113 130 F CA -0.657 57.563 58.000 0.367 0.000 1.059 130 F CB 1.699 40.874 39.000 0.291 0.000 1.128 130 F HN 0.528 nan 8.300 nan 0.000 0.475 131 T N -1.302 113.683 114.554 0.718 0.000 2.887 131 T HA 0.405 4.770 4.350 0.024 0.000 0.292 131 T C 0.221 175.200 174.700 0.465 0.000 1.087 131 T CA -1.043 61.409 62.100 0.587 0.000 1.009 131 T CB 1.973 71.036 68.868 0.325 0.000 1.203 131 T HN 0.579 nan 8.240 nan 0.000 0.518 132 K N 0.371 120.835 120.400 0.107 0.000 2.444 132 K HA 0.304 4.638 4.320 0.024 0.000 0.193 132 K C 0.407 177.081 176.600 0.123 0.000 1.024 132 K CA -0.065 56.168 56.287 -0.090 0.000 1.077 132 K CB 0.069 32.328 32.500 -0.400 0.000 0.833 132 K HN 0.377 nan 8.250 nan 0.000 0.517 133 V N 0.000 120.004 119.914 0.150 0.000 2.409 133 V HA 0.000 4.134 4.120 0.024 0.000 0.244 133 V CA 0.000 62.306 62.300 0.011 0.000 1.235 133 V CB 0.000 31.826 31.823 0.006 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556