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 1srg_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 0.000 177.534 177.584 -0.083 0.000 1.274 15 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 15 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 16 G N 0.724 109.472 108.800 -0.087 0.000 2.480 16 G HA2 -0.084 3.891 3.960 0.025 0.000 0.216 16 G HA3 -0.084 3.891 3.960 0.025 0.000 0.216 16 G C 1.428 176.207 174.900 -0.202 0.000 1.200 16 G CA 1.604 46.666 45.100 -0.063 0.000 0.782 16 G HN 0.505 nan 8.290 nan 0.000 0.554 17 I N 0.802 121.079 120.570 -0.488 0.000 2.406 17 I HA -0.025 4.160 4.170 0.025 0.000 0.249 17 I C 0.925 176.965 176.117 -0.127 0.000 1.122 17 I CA 0.301 61.336 61.300 -0.443 0.000 1.431 17 I CB -0.608 36.941 38.000 -0.751 0.000 1.087 17 I HN -0.036 nan 8.210 nan 0.000 0.424 18 T N 2.172 116.600 114.554 -0.210 0.000 2.871 18 T HA 0.394 4.759 4.350 0.025 0.000 0.296 18 T C 0.322 174.929 174.700 -0.156 0.000 0.998 18 T CA 0.720 62.706 62.100 -0.190 0.000 1.162 18 T CB 0.525 69.289 68.868 -0.174 0.000 0.947 18 T HN 0.669 nan 8.240 nan 0.000 0.536 19 G N 2.478 111.155 108.800 -0.206 0.000 2.352 19 G HA2 0.350 4.326 3.960 0.025 0.000 0.283 19 G HA3 0.350 4.326 3.960 0.025 0.000 0.283 19 G C -1.100 173.578 174.900 -0.369 0.000 1.308 19 G CA -0.934 43.981 45.100 -0.308 0.000 0.892 19 G HN 0.629 nan 8.290 nan 0.000 0.504 20 T N 0.706 114.978 114.554 -0.471 0.000 2.779 20 T HA 0.640 5.005 4.350 0.025 0.000 0.280 20 T C -1.173 173.161 174.700 -0.611 0.000 0.987 20 T CA 0.106 61.934 62.100 -0.454 0.000 0.966 20 T CB 0.899 69.556 68.868 -0.351 0.000 0.933 20 T HN 0.463 nan 8.240 nan 0.000 0.442 21 W N 1.684 122.700 121.300 -0.474 0.000 2.882 21 W HA 0.687 5.357 4.660 0.017 0.000 0.345 21 W C -1.230 175.094 176.519 -0.326 0.000 1.125 21 W CA -0.973 56.251 57.345 -0.201 0.000 1.167 21 W CB 1.194 30.716 29.460 0.104 0.000 1.431 21 W HN 0.543 nan 8.180 nan 0.000 0.543 22 Y N 1.730 122.367 120.300 0.561 0.000 2.477 22 Y HA 0.321 4.886 4.550 0.025 0.000 0.347 22 Y C 0.418 176.471 175.900 0.255 0.000 0.981 22 Y CA -1.321 56.992 58.100 0.356 0.000 1.033 22 Y CB 1.343 39.906 38.460 0.172 0.000 1.245 22 Y HN 0.428 nan 8.280 nan 0.000 0.455 23 N N 0.607 119.401 118.700 0.157 0.000 2.566 23 N HA 0.074 4.829 4.740 0.025 0.000 0.299 23 N C 0.925 176.431 175.510 -0.007 0.000 1.277 23 N CA -0.613 52.290 53.050 -0.245 0.000 0.965 23 N CB 0.277 38.390 38.487 -0.624 0.000 1.142 23 N HN 0.653 nan 8.380 nan 0.000 0.596 24 Q N -0.289 119.487 119.800 -0.039 0.000 2.226 24 Q HA -0.059 4.296 4.340 0.025 0.000 0.204 24 Q C 1.424 177.443 176.000 0.031 0.000 0.975 24 Q CA 1.443 57.257 55.803 0.017 0.000 0.866 24 Q CB -0.752 27.998 28.738 0.020 0.000 0.915 24 Q HN 0.735 nan 8.270 nan 0.000 0.440 25 L N -0.243 121.003 121.223 0.037 0.000 2.313 25 L HA 0.127 4.482 4.340 0.025 0.000 0.214 25 L C 1.393 178.300 176.870 0.062 0.000 1.119 25 L CA 0.732 55.601 54.840 0.048 0.000 0.809 25 L CB -0.346 41.748 42.059 0.059 0.000 0.933 25 L HN 0.529 nan 8.230 nan 0.000 0.449 26 G N -0.652 108.201 108.800 0.087 0.000 2.144 26 G HA2 -0.231 3.744 3.960 0.025 0.000 0.218 26 G HA3 -0.231 3.744 3.960 0.025 0.000 0.218 26 G C 0.264 175.263 174.900 0.166 0.000 0.988 26 G CA 0.121 45.289 45.100 0.114 0.000 0.659 26 G HN 0.266 nan 8.290 nan 0.000 0.522 27 S N 0.489 116.280 115.700 0.153 0.000 2.579 27 S HA 0.561 5.046 4.470 0.025 0.000 0.275 27 S C 0.476 175.118 174.600 0.070 0.000 1.345 27 S CA 0.679 58.933 58.200 0.089 0.000 1.031 27 S CB 1.207 64.479 63.200 0.121 0.000 0.892 27 S HN 0.466 nan 8.310 nan 0.000 0.529 28 T N 3.088 117.572 114.554 -0.116 0.000 2.792 28 T HA 0.436 4.801 4.350 0.025 0.000 0.280 28 T C -1.065 173.469 174.700 -0.276 0.000 0.990 28 T CA -0.326 61.685 62.100 -0.147 0.000 0.960 28 T CB 0.437 69.267 68.868 -0.063 0.000 0.939 28 T HN 0.423 nan 8.240 nan 0.000 0.439 29 F N 5.047 124.771 119.950 -0.377 0.000 2.347 29 F HA 0.603 5.144 4.527 0.023 0.000 0.366 29 F C -1.036 174.599 175.800 -0.275 0.000 1.107 29 F CA -2.092 55.685 58.000 -0.371 0.000 1.058 29 F CB 0.201 38.923 39.000 -0.463 0.000 1.236 29 F HN 0.443 nan 8.300 nan 0.000 0.456 30 I N 7.532 127.901 120.570 -0.335 0.000 2.312 30 I HA 0.416 4.601 4.170 0.025 0.000 0.290 30 I C -0.677 175.116 176.117 -0.539 0.000 1.008 30 I CA -0.858 60.205 61.300 -0.396 0.000 1.226 30 I CB 1.359 39.226 38.000 -0.222 0.000 1.371 30 I HN 0.368 nan 8.210 nan 0.000 0.468 31 V N 5.456 124.970 119.914 -0.666 0.000 2.914 31 V HA 0.565 4.701 4.120 0.025 0.000 0.314 31 V C -0.406 175.449 176.094 -0.398 0.000 1.084 31 V CA -0.079 61.830 62.300 -0.651 0.000 0.963 31 V CB 2.760 33.880 31.823 -1.171 0.000 1.025 31 V HN 0.736 nan 8.190 nan 0.000 0.432 32 T N 4.986 119.360 114.554 -0.300 0.000 2.809 32 T HA 0.693 5.058 4.350 0.025 0.000 0.284 32 T C -0.368 174.215 174.700 -0.195 0.000 0.992 32 T CA -0.006 61.967 62.100 -0.211 0.000 0.957 32 T CB 1.320 70.107 68.868 -0.136 0.000 0.942 32 T HN 1.043 nan 8.240 nan 0.000 0.439 33 A N 2.929 125.620 122.820 -0.215 0.000 2.252 33 A HA 0.735 5.070 4.320 0.025 0.000 0.309 33 A C 0.806 178.394 177.584 0.006 0.000 1.285 33 A CA -0.620 51.300 52.037 -0.195 0.000 0.900 33 A CB 0.215 18.889 19.000 -0.544 0.000 1.157 33 A HN 0.922 nan 8.150 nan 0.000 0.536 34 G N 0.556 109.432 108.800 0.127 0.000 2.539 34 G HA2 0.463 4.438 3.960 0.025 0.000 0.258 34 G HA3 0.463 4.438 3.960 0.025 0.000 0.258 34 G C 1.044 176.041 174.900 0.162 0.000 1.202 34 G CA 0.129 45.294 45.100 0.108 0.000 0.851 34 G HN 1.278 nan 8.290 nan 0.000 0.556 35 A N 0.672 123.537 122.820 0.075 0.000 2.015 35 A HA -0.044 4.291 4.320 0.025 0.000 0.219 35 A C 1.899 179.486 177.584 0.006 0.000 1.163 35 A CA 1.975 54.046 52.037 0.057 0.000 0.646 35 A CB -0.178 18.838 19.000 0.026 0.000 0.806 35 A HN 0.659 nan 8.150 nan 0.000 0.448 36 D N -2.292 118.099 120.400 -0.015 0.000 2.349 36 D HA 0.242 4.897 4.640 0.025 0.000 0.215 36 D C 1.157 177.372 176.300 -0.142 0.000 1.016 36 D CA 1.040 55.003 54.000 -0.061 0.000 0.870 36 D CB -0.370 40.415 40.800 -0.026 0.000 0.917 36 D HN 0.785 nan 8.370 nan 0.000 0.524 37 G N -0.452 108.217 108.800 -0.218 0.000 2.175 37 G HA2 -0.004 3.971 3.960 0.025 0.000 0.182 37 G HA3 -0.004 3.971 3.960 0.025 0.000 0.182 37 G C 0.312 175.182 174.900 -0.050 0.000 1.003 37 G CA -0.022 44.808 45.100 -0.450 0.000 0.666 37 G HN 0.727 nan 8.290 nan 0.000 0.506 38 A N 0.312 123.195 122.820 0.104 0.000 2.327 38 A HA 0.821 5.157 4.320 0.025 0.000 0.283 38 A C 0.153 177.852 177.584 0.191 0.000 1.127 38 A CA -0.155 51.960 52.037 0.130 0.000 0.810 38 A CB 0.650 19.690 19.000 0.067 0.000 1.066 38 A HN 0.749 nan 8.150 nan 0.000 0.492 39 L N 2.145 123.448 121.223 0.133 0.000 2.322 39 L HA 0.631 4.986 4.340 0.025 0.000 0.281 39 L C 0.113 176.978 176.870 -0.009 0.000 1.014 39 L CA -0.429 54.426 54.840 0.025 0.000 0.815 39 L CB 2.192 44.271 42.059 0.033 0.000 1.247 39 L HN 0.937 nan 8.230 nan 0.000 0.421 40 T N -0.604 113.907 114.554 -0.071 0.000 2.903 40 T HA 0.934 5.299 4.350 0.025 0.000 0.299 40 T C -0.221 174.410 174.700 -0.115 0.000 1.093 40 T CA -0.358 61.708 62.100 -0.057 0.000 1.002 40 T CB 2.660 71.508 68.868 -0.034 0.000 1.127 40 T HN 0.916 nan 8.240 nan 0.000 0.488 41 G N 0.075 108.828 108.800 -0.078 0.000 2.367 41 G HA2 0.493 4.468 3.960 0.025 0.000 0.272 41 G HA3 0.493 4.468 3.960 0.025 0.000 0.272 41 G C -1.322 173.562 174.900 -0.027 0.000 1.271 41 G CA -0.254 44.783 45.100 -0.104 0.000 0.893 41 G HN 0.916 nan 8.290 nan 0.000 0.485 42 T N -0.551 113.991 114.554 -0.019 0.000 2.909 42 T HA 0.634 4.999 4.350 0.025 0.000 0.299 42 T C -2.063 172.738 174.700 0.168 0.000 1.073 42 T CA -0.250 61.897 62.100 0.078 0.000 0.999 42 T CB 1.552 70.438 68.868 0.030 0.000 1.098 42 T HN 0.672 nan 8.240 nan 0.000 0.477 43 Y N 2.102 122.489 120.300 0.144 0.000 2.361 43 Y HA 0.554 5.118 4.550 0.024 0.000 0.337 43 Y C -0.371 175.729 175.900 0.334 0.000 0.965 43 Y CA -0.787 57.449 58.100 0.227 0.000 1.091 43 Y CB 1.397 39.981 38.460 0.207 0.000 1.182 43 Y HN 0.589 nan 8.280 nan 0.000 0.450 44 E N 4.411 124.664 120.200 0.088 0.000 2.155 44 E HA 0.358 4.724 4.350 0.025 0.000 0.264 44 E C -1.260 175.455 176.600 0.190 0.000 0.886 44 E CA -0.480 56.050 56.400 0.217 0.000 0.752 44 E CB 1.253 31.017 29.700 0.106 0.000 1.133 44 E HN 0.579 nan 8.360 nan 0.000 0.414 45 S N 2.697 118.653 115.700 0.428 0.000 2.610 45 S HA 0.522 5.007 4.470 0.025 0.000 0.273 45 S C 0.387 175.096 174.600 0.182 0.000 1.274 45 S CA 0.124 58.537 58.200 0.356 0.000 1.023 45 S CB 1.388 64.796 63.200 0.346 0.000 0.962 45 S HN 0.621 nan 8.310 nan 0.000 0.523 46 A N 3.014 125.911 122.820 0.128 0.000 2.430 46 A HA 0.547 4.883 4.320 0.025 0.000 0.243 46 A C 0.255 177.855 177.584 0.027 0.000 1.254 46 A CA 0.239 52.320 52.037 0.072 0.000 0.914 46 A CB -0.442 18.601 19.000 0.072 0.000 0.998 46 A HN 1.314 nan 8.150 nan 0.000 0.515 47 V N -5.931 113.978 119.914 -0.008 0.000 3.226 47 V HA 0.910 5.046 4.120 0.025 0.000 0.304 47 V C 0.353 176.338 176.094 -0.181 0.000 1.336 47 V CA -0.403 61.852 62.300 -0.076 0.000 1.066 47 V CB 0.739 32.516 31.823 -0.077 0.000 1.087 47 V HN 1.929 nan 8.190 nan 0.000 0.451 48 G N 0.959 109.650 108.800 -0.183 0.000 2.698 48 G HA2 -0.283 3.692 3.960 0.025 0.000 0.233 48 G HA3 -0.283 3.692 3.960 0.025 0.000 0.233 48 G C 0.165 174.960 174.900 -0.175 0.000 1.352 48 G CA 0.384 45.340 45.100 -0.240 0.000 0.879 48 G HN 1.934 nan 8.290 nan 0.000 0.567 49 N N 1.177 119.765 118.700 -0.186 0.000 3.117 49 N HA 0.355 5.110 4.740 0.025 0.000 0.323 49 N C 0.693 176.174 175.510 -0.049 0.000 1.245 49 N CA 0.459 53.449 53.050 -0.100 0.000 1.191 49 N CB -0.620 37.809 38.487 -0.096 0.000 1.451 49 N HN 0.994 nan 8.380 nan 0.000 0.555 50 A N 1.679 124.486 122.820 -0.022 0.000 2.269 50 A HA 0.487 4.822 4.320 0.025 0.000 0.319 50 A C -0.236 177.441 177.584 0.156 0.000 1.110 50 A CA -0.473 51.632 52.037 0.113 0.000 0.847 50 A CB 0.775 19.822 19.000 0.079 0.000 1.161 50 A HN 0.675 nan 8.150 nan 0.000 0.497 51 E N 0.114 120.470 120.200 0.260 0.000 3.140 51 E HA 0.450 4.815 4.350 0.025 0.000 0.381 51 E C -0.552 176.066 176.600 0.029 0.000 0.989 51 E CA 0.186 56.644 56.400 0.097 0.000 0.728 51 E CB -0.265 29.447 29.700 0.019 0.000 1.403 51 E HN 1.963 nan 8.360 nan 0.000 0.435 52 S N 1.823 117.519 115.700 -0.007 0.000 4.044 52 S HA -0.112 4.373 4.470 0.025 0.000 0.637 52 S C -1.040 173.532 174.600 -0.048 0.000 1.583 52 S CA 0.022 58.179 58.200 -0.072 0.000 1.820 52 S CB -0.331 62.813 63.200 -0.094 0.000 0.329 52 S HN 0.716 nan 8.310 nan 0.000 1.700 53 R N 0.097 120.529 120.500 -0.113 0.000 2.643 53 R HA 0.668 5.023 4.340 0.025 0.000 0.272 53 R C -1.179 174.956 176.300 -0.276 0.000 0.995 53 R CA -0.389 55.697 56.100 -0.023 0.000 1.032 53 R CB 0.618 30.940 30.300 0.036 0.000 1.126 53 R HN 0.561 nan 8.270 nan 0.000 0.505 54 Y N -0.829 119.600 120.300 0.215 0.000 2.536 54 Y HA 0.298 4.863 4.550 0.025 0.000 0.347 54 Y C 0.176 176.131 175.900 0.092 0.000 1.000 54 Y CA -1.061 57.126 58.100 0.145 0.000 1.051 54 Y CB 1.666 40.191 38.460 0.109 0.000 1.259 54 Y HN 0.153 nan 8.280 nan 0.000 0.468 55 V N 4.090 124.112 119.914 0.180 0.000 2.649 55 V HA 0.338 4.473 4.120 0.025 0.000 0.292 55 V C -0.253 175.896 176.094 0.091 0.000 1.055 55 V CA -0.345 62.017 62.300 0.104 0.000 1.023 55 V CB 0.762 32.624 31.823 0.064 0.000 0.992 55 V HN 0.588 nan 8.190 nan 0.000 0.480 56 L N 2.863 124.138 121.223 0.086 0.000 2.333 56 L HA 1.024 5.379 4.340 0.025 0.000 0.263 56 L C -0.451 176.468 176.870 0.081 0.000 1.014 56 L CA -0.228 54.673 54.840 0.102 0.000 0.820 56 L CB 2.365 44.511 42.059 0.145 0.000 1.352 56 L HN 0.540 nan 8.230 nan 0.000 0.421 57 T N -0.097 114.529 114.554 0.120 0.000 2.923 57 T HA 0.879 5.244 4.350 0.025 0.000 0.311 57 T C -0.574 174.232 174.700 0.177 0.000 1.183 57 T CA 0.148 62.312 62.100 0.106 0.000 1.020 57 T CB 1.409 70.319 68.868 0.071 0.000 1.165 57 T HN 1.348 nan 8.240 nan 0.000 0.482 58 G N 2.613 111.514 108.800 0.168 0.000 2.634 58 G HA2 0.742 4.718 3.960 0.025 0.000 0.309 58 G HA3 0.742 4.718 3.960 0.025 0.000 0.309 58 G C -1.944 173.063 174.900 0.179 0.000 1.299 58 G CA -0.744 44.489 45.100 0.223 0.000 0.798 58 G HN 0.697 nan 8.290 nan 0.000 0.490 59 R N -1.318 119.306 120.500 0.207 0.000 2.774 59 R HA 0.653 5.008 4.340 0.025 0.000 0.272 59 R C -1.620 174.843 176.300 0.272 0.000 1.000 59 R CA -0.691 55.519 56.100 0.183 0.000 0.906 59 R CB 1.654 32.011 30.300 0.095 0.000 1.227 59 R HN 0.934 nan 8.270 nan 0.000 0.468 60 Y N -2.274 118.055 120.300 0.050 0.000 2.638 60 Y HA 0.425 4.991 4.550 0.027 0.000 0.335 60 Y C -1.174 174.747 175.900 0.035 0.000 1.155 60 Y CA -1.477 56.653 58.100 0.049 0.000 1.046 60 Y CB 1.109 39.586 38.460 0.029 0.000 1.303 60 Y HN 0.439 nan 8.280 nan 0.000 0.460 61 D N 1.373 121.782 120.400 0.015 0.000 2.352 61 D HA 0.182 4.837 4.640 0.025 0.000 0.245 61 D C 0.590 176.782 176.300 -0.181 0.000 1.224 61 D CA 0.370 54.315 54.000 -0.091 0.000 0.879 61 D CB 1.063 41.893 40.800 0.049 0.000 1.057 61 D HN 0.687 nan 8.370 nan 0.000 0.491 62 S N 2.288 117.739 115.700 -0.415 0.000 2.603 62 S HA 0.253 4.738 4.470 0.025 0.000 0.220 62 S C 0.797 175.359 174.600 -0.064 0.000 0.967 62 S CA -0.132 57.877 58.200 -0.319 0.000 0.920 62 S CB 0.281 63.214 63.200 -0.446 0.000 0.773 62 S HN 0.463 nan 8.310 nan 0.000 0.529 63 A N 2.506 125.306 122.820 -0.033 0.000 3.370 63 A HA 0.552 4.887 4.320 0.025 0.000 0.295 63 A C -2.524 175.080 177.584 0.032 0.000 1.030 63 A CA -1.225 50.817 52.037 0.009 0.000 0.883 63 A CB 0.318 19.312 19.000 -0.009 0.000 1.191 63 A HN 0.376 nan 8.150 nan 0.000 0.507 64 P HA 0.391 nan 4.420 nan 0.000 0.271 64 P C 0.498 177.835 177.300 0.062 0.000 1.244 64 P CA 0.130 63.278 63.100 0.079 0.000 0.793 64 P CB 0.809 32.583 31.700 0.124 0.000 0.984 70 G N 1.409 110.243 108.800 0.057 0.000 2.651 70 G HA2 0.475 4.450 3.960 0.025 0.000 0.260 70 G HA3 0.475 4.450 3.960 0.025 0.000 0.260 70 G C -0.642 174.334 174.900 0.127 0.000 1.216 70 G CA 0.372 45.516 45.100 0.073 0.000 0.913 70 G HN 0.409 nan 8.290 nan 0.000 0.535 71 T N 0.849 115.520 114.554 0.195 0.000 2.770 71 T HA 0.550 4.915 4.350 0.025 0.000 0.297 71 T C 0.580 175.411 174.700 0.218 0.000 0.997 71 T CA 0.001 62.244 62.100 0.238 0.000 0.949 71 T CB 1.069 70.150 68.868 0.354 0.000 0.941 71 T HN 0.823 nan 8.240 nan 0.000 0.457 72 A N 4.471 127.396 122.820 0.174 0.000 2.462 72 A HA 0.742 5.077 4.320 0.025 0.000 0.243 72 A C 0.110 177.815 177.584 0.202 0.000 1.076 72 A CA -0.362 51.770 52.037 0.159 0.000 0.773 72 A CB -0.122 18.946 19.000 0.114 0.000 1.010 72 A HN 0.968 nan 8.150 nan 0.000 0.493 73 L N -0.880 120.465 121.223 0.203 0.000 2.765 73 L HA 1.016 5.371 4.340 0.025 0.000 0.263 73 L C -0.300 176.715 176.870 0.242 0.000 1.068 73 L CA -0.578 54.413 54.840 0.253 0.000 0.903 73 L CB 1.631 43.855 42.059 0.274 0.000 1.512 73 L HN 1.208 nan 8.230 nan 0.000 0.404 74 G N -0.531 108.450 108.800 0.302 0.000 2.632 74 G HA2 0.606 4.581 3.960 0.025 0.000 0.292 74 G HA3 0.606 4.581 3.960 0.025 0.000 0.292 74 G C -2.521 172.615 174.900 0.394 0.000 1.465 74 G CA -0.153 45.093 45.100 0.242 0.000 0.824 74 G HN 1.367 nan 8.290 nan 0.000 0.509 75 W N -0.394 120.961 121.300 0.093 0.000 3.066 75 W HA 0.803 5.475 4.660 0.021 0.000 0.330 75 W C -1.110 175.493 176.519 0.140 0.000 1.253 75 W CA -1.194 56.193 57.345 0.069 0.000 1.187 75 W CB 1.066 30.521 29.460 -0.008 0.000 1.434 75 W HN 0.626 nan 8.180 nan 0.000 0.572 76 T N 1.720 116.441 114.554 0.279 0.000 2.893 76 T HA 0.647 5.013 4.350 0.025 0.000 0.291 76 T C -1.494 173.269 174.700 0.106 0.000 1.028 76 T CA -0.685 61.481 62.100 0.111 0.000 0.995 76 T CB 1.918 70.802 68.868 0.027 0.000 1.051 76 T HN 0.460 nan 8.240 nan 0.000 0.470 77 V N 1.906 121.763 119.914 -0.096 0.000 2.525 77 V HA 0.738 4.873 4.120 0.025 0.000 0.299 77 V C -0.152 175.573 176.094 -0.616 0.000 1.034 77 V CA -0.959 61.110 62.300 -0.386 0.000 0.863 77 V CB 1.588 32.949 31.823 -0.771 0.000 0.999 77 V HN 1.125 nan 8.190 nan 0.000 0.423 78 A N 3.951 126.535 122.820 -0.395 0.000 2.290 78 A HA 0.592 4.927 4.320 0.025 0.000 0.310 78 A C -0.550 176.847 177.584 -0.312 0.000 1.202 78 A CA -0.455 51.402 52.037 -0.300 0.000 0.837 78 A CB 0.279 19.228 19.000 -0.085 0.000 1.139 78 A HN 0.939 nan 8.150 nan 0.000 0.509 79 W N 2.575 123.810 121.300 -0.109 0.000 1.564 79 W HA 0.334 5.008 4.660 0.023 0.000 0.448 79 W C 0.745 177.280 176.519 0.028 0.000 0.601 79 W CA 0.008 57.202 57.345 -0.252 0.000 2.326 79 W CB 0.062 29.311 29.460 -0.352 0.000 1.355 79 W HN 0.605 nan 8.180 nan 0.000 0.382 80 K N 2.814 123.430 120.400 0.360 0.000 2.471 80 K HA 0.235 4.570 4.320 0.025 0.000 0.252 80 K C -0.365 176.435 176.600 0.333 0.000 0.938 80 K CA -0.522 55.953 56.287 0.313 0.000 0.796 80 K CB 0.877 33.465 32.500 0.146 0.000 1.161 80 K HN 0.178 nan 8.250 nan 0.000 0.425 81 N N 1.792 120.624 118.700 0.221 0.000 3.439 81 N HA 0.211 4.967 4.740 0.025 0.000 0.343 81 N C -0.040 175.439 175.510 -0.051 0.000 1.597 81 N CA -0.631 52.429 53.050 0.016 0.000 0.733 81 N CB -0.024 38.339 38.487 -0.206 0.000 1.973 81 N HN 0.383 nan 8.380 nan 0.000 0.646 82 N N -1.203 117.373 118.700 -0.207 0.000 2.459 82 N HA 0.012 4.767 4.740 0.025 0.000 0.181 82 N C 0.371 175.587 175.510 -0.491 0.000 1.046 82 N CA 0.887 53.692 53.050 -0.409 0.000 0.904 82 N CB -0.161 37.932 38.487 -0.656 0.000 0.964 82 N HN 0.473 nan 8.380 nan 0.000 0.444 83 Y N 0.231 120.525 120.300 -0.010 0.000 2.500 83 Y HA 0.237 4.803 4.550 0.026 0.000 0.284 83 Y C 0.945 176.863 175.900 0.030 0.000 1.118 83 Y CA -0.092 58.011 58.100 0.006 0.000 1.241 83 Y CB 0.474 38.931 38.460 -0.006 0.000 1.171 83 Y HN -0.046 nan 8.280 nan 0.000 0.540 84 R N -0.425 120.193 120.500 0.197 0.000 2.752 84 R HA 0.537 4.892 4.340 0.025 0.000 0.271 84 R C -1.894 174.489 176.300 0.138 0.000 1.026 84 R CA -1.026 55.165 56.100 0.151 0.000 0.901 84 R CB 1.294 31.695 30.300 0.169 0.000 1.243 84 R HN -0.110 nan 8.270 nan 0.000 0.463 85 N N -0.343 118.372 118.700 0.025 0.000 2.519 85 N HA 0.343 5.098 4.740 0.025 0.000 0.291 85 N C -0.963 174.377 175.510 -0.283 0.000 1.107 85 N CA -0.242 52.746 53.050 -0.103 0.000 0.904 85 N CB 2.301 40.665 38.487 -0.204 0.000 1.500 85 N HN 0.764 nan 8.380 nan 0.000 0.510 86 A N 2.117 124.858 122.820 -0.131 0.000 2.275 86 A HA 0.151 4.486 4.320 0.025 0.000 0.212 86 A C 0.005 177.570 177.584 -0.032 0.000 1.201 86 A CA 0.188 52.170 52.037 -0.092 0.000 0.843 86 A CB -0.532 18.437 19.000 -0.052 0.000 0.873 86 A HN 0.800 nan 8.150 nan 0.000 0.492 87 H N 0.452 119.574 119.070 0.088 0.000 2.672 87 H HA -0.146 4.426 4.556 0.026 0.000 0.325 87 H C 0.162 175.525 175.328 0.058 0.000 1.158 87 H CA 0.907 56.992 56.048 0.062 0.000 1.134 87 H CB -2.062 27.721 29.762 0.035 0.000 1.553 87 H HN 0.867 nan 8.280 nan 0.000 0.419 88 S N -1.776 114.029 115.700 0.176 0.000 2.636 88 S HA 0.908 5.393 4.470 0.025 0.000 0.268 88 S C -0.948 173.772 174.600 0.200 0.000 1.159 88 S CA -0.480 57.818 58.200 0.163 0.000 0.815 88 S CB 2.786 66.067 63.200 0.135 0.000 1.130 88 S HN 1.084 nan 8.310 nan 0.000 0.471 89 A N 0.425 123.322 122.820 0.128 0.000 2.574 89 A HA 0.833 5.169 4.320 0.025 0.000 0.297 89 A C -0.724 176.811 177.584 -0.082 0.000 1.062 89 A CA -0.698 51.298 52.037 -0.069 0.000 0.686 89 A CB 1.572 20.518 19.000 -0.091 0.000 1.285 89 A HN 0.945 nan 8.150 nan 0.000 0.403 90 T N 1.878 116.278 114.554 -0.256 0.000 2.856 90 T HA 0.739 5.105 4.350 0.025 0.000 0.283 90 T C -0.089 174.299 174.700 -0.519 0.000 1.008 90 T CA -0.066 61.765 62.100 -0.448 0.000 0.997 90 T CB 1.496 69.866 68.868 -0.831 0.000 0.992 90 T HN 1.099 nan 8.240 nan 0.000 0.454 91 T N 0.034 114.304 114.554 -0.474 0.000 2.829 91 T HA 0.633 4.998 4.350 0.025 0.000 0.280 91 T C -1.069 173.378 174.700 -0.423 0.000 0.999 91 T CA -0.872 61.038 62.100 -0.317 0.000 0.983 91 T CB 1.177 69.953 68.868 -0.154 0.000 0.968 91 T HN 0.561 nan 8.240 nan 0.000 0.446 92 W N 1.645 122.565 121.300 -0.634 0.000 2.529 92 W HA 0.594 5.267 4.660 0.022 0.000 0.321 92 W C -0.016 176.200 176.519 -0.504 0.000 1.047 92 W CA -0.900 56.037 57.345 -0.681 0.000 1.216 92 W CB 2.297 30.887 29.460 -1.449 0.000 1.357 92 W HN 0.739 nan 8.180 nan 0.000 0.489 93 S N 1.946 117.624 115.700 -0.036 0.000 2.561 93 S HA 0.878 5.363 4.470 0.025 0.000 0.303 93 S C -0.213 174.429 174.600 0.069 0.000 1.110 93 S CA 0.012 58.219 58.200 0.012 0.000 1.034 93 S CB 1.402 64.606 63.200 0.006 0.000 1.010 93 S HN 0.773 nan 8.310 nan 0.000 0.482 94 G N 2.807 111.673 108.800 0.110 0.000 2.510 94 G HA2 0.536 4.511 3.960 0.025 0.000 0.277 94 G HA3 0.536 4.511 3.960 0.025 0.000 0.277 94 G C -2.054 172.938 174.900 0.153 0.000 1.223 94 G CA -0.598 44.583 45.100 0.136 0.000 0.887 94 G HN 0.917 nan 8.290 nan 0.000 0.485 95 Q N -1.300 118.596 119.800 0.159 0.000 2.379 95 Q HA 0.640 4.995 4.340 0.025 0.000 0.278 95 Q C -1.923 174.182 176.000 0.175 0.000 1.068 95 Q CA -1.066 54.835 55.803 0.163 0.000 0.816 95 Q CB 2.712 31.526 28.738 0.125 0.000 1.387 95 Q HN 0.764 nan 8.270 nan 0.000 0.413 96 Y N 1.435 121.768 120.300 0.055 0.000 2.320 96 Y HA 0.593 5.160 4.550 0.028 0.000 0.334 96 Y C -1.522 174.419 175.900 0.069 0.000 1.055 96 Y CA -0.637 57.474 58.100 0.019 0.000 1.143 96 Y CB 1.502 39.947 38.460 -0.024 0.000 1.193 96 Y HN 0.496 nan 8.280 nan 0.000 0.477 97 V N 7.168 126.725 119.914 -0.595 0.000 2.409 97 V HA 0.544 4.679 4.120 0.025 0.000 0.290 97 V C 0.479 176.144 176.094 -0.716 0.000 1.017 97 V CA -0.397 61.627 62.300 -0.460 0.000 0.841 97 V CB 0.978 32.709 31.823 -0.153 0.000 1.003 97 V HN 1.085 nan 8.190 nan 0.000 0.426 98 G N 2.418 110.811 108.800 -0.679 0.000 2.525 98 G HA2 0.813 4.788 3.960 0.025 0.000 0.287 98 G HA3 0.813 4.788 3.960 0.025 0.000 0.287 98 G C 0.236 175.079 174.900 -0.095 0.000 1.350 98 G CA 0.141 45.026 45.100 -0.358 0.000 1.039 98 G HN 1.530 nan 8.290 nan 0.000 0.513 99 G N -2.438 106.368 108.800 0.011 0.000 2.316 99 G HA2 0.441 4.416 3.960 0.025 0.000 0.349 99 G HA3 0.441 4.416 3.960 0.025 0.000 0.349 99 G C 0.917 175.839 174.900 0.037 0.000 1.274 99 G CA 0.523 45.636 45.100 0.022 0.000 1.018 99 G HN 1.601 nan 8.290 nan 0.000 0.486 100 A N -0.255 122.582 122.820 0.029 0.000 1.908 100 A HA 0.222 4.558 4.320 0.025 0.000 0.218 100 A C 1.406 179.009 177.584 0.032 0.000 1.181 100 A CA 2.503 54.556 52.037 0.027 0.000 0.627 100 A CB -0.465 18.548 19.000 0.022 0.000 0.818 100 A HN 1.594 nan 8.150 nan 0.000 0.445 101 E N -0.238 119.987 120.200 0.041 0.000 2.916 101 E HA 0.603 4.969 4.350 0.025 0.000 0.217 101 E C -0.258 176.395 176.600 0.089 0.000 1.100 101 E CA -0.430 56.005 56.400 0.060 0.000 0.891 101 E CB 0.450 30.184 29.700 0.057 0.000 1.311 101 E HN 0.374 nan 8.360 nan 0.000 0.421 102 A N 3.162 126.053 122.820 0.119 0.000 2.483 102 A HA 0.375 4.710 4.320 0.025 0.000 0.238 102 A C -0.019 177.784 177.584 0.366 0.000 1.070 102 A CA 0.035 52.189 52.037 0.195 0.000 0.770 102 A CB 0.409 19.608 19.000 0.332 0.000 1.008 102 A HN 0.729 nan 8.150 nan 0.000 0.497 103 R N 0.276 120.952 120.500 0.292 0.000 2.707 103 R HA 0.581 4.936 4.340 0.025 0.000 0.272 103 R C -1.658 174.730 176.300 0.148 0.000 1.011 103 R CA -0.646 55.650 56.100 0.327 0.000 0.893 103 R CB 1.812 32.223 30.300 0.184 0.000 1.233 103 R HN 0.698 nan 8.270 nan 0.000 0.464 104 I N 2.580 123.234 120.570 0.140 0.000 2.382 104 I HA 0.316 4.501 4.170 0.025 0.000 0.285 104 I C -0.733 175.551 176.117 0.278 0.000 1.007 104 I CA -0.830 60.537 61.300 0.112 0.000 1.142 104 I CB 1.604 39.555 38.000 -0.082 0.000 1.289 104 I HN 0.293 nan 8.210 nan 0.000 0.453 105 N N 5.155 123.985 118.700 0.217 0.000 2.419 105 N HA 0.465 5.220 4.740 0.025 0.000 0.277 105 N C -0.338 175.317 175.510 0.242 0.000 1.006 105 N CA -0.216 52.968 53.050 0.223 0.000 0.923 105 N CB 2.136 40.711 38.487 0.146 0.000 1.140 105 N HN 0.652 nan 8.380 nan 0.000 0.488 106 T N -1.103 113.631 114.554 0.301 0.000 2.901 106 T HA 0.503 4.868 4.350 0.025 0.000 0.293 106 T C -0.544 174.300 174.700 0.240 0.000 1.084 106 T CA -0.874 61.401 62.100 0.290 0.000 1.008 106 T CB 2.186 71.317 68.868 0.438 0.000 1.170 106 T HN 0.276 nan 8.240 nan 0.000 0.509 107 Q N 0.730 120.616 119.800 0.143 0.000 2.387 107 Q HA 0.576 4.932 4.340 0.025 0.000 0.273 107 Q C -1.140 174.854 176.000 -0.010 0.000 1.089 107 Q CA -1.002 54.800 55.803 -0.001 0.000 0.824 107 Q CB 2.467 31.174 28.738 -0.052 0.000 1.367 107 Q HN 0.836 nan 8.270 nan 0.000 0.443 108 W N 1.638 122.834 121.300 -0.174 0.000 3.031 108 W HA 0.737 5.409 4.660 0.020 0.000 0.337 108 W C -2.059 174.268 176.519 -0.319 0.000 1.187 108 W CA -1.016 56.081 57.345 -0.413 0.000 1.166 108 W CB 0.708 29.670 29.460 -0.831 0.000 1.437 108 W HN 0.431 nan 8.180 nan 0.000 0.551 109 L N 3.345 124.602 121.223 0.057 0.000 2.381 109 L HA 0.456 4.811 4.340 0.025 0.000 0.274 109 L C -1.010 175.891 176.870 0.052 0.000 0.988 109 L CA -1.015 53.853 54.840 0.048 0.000 0.824 109 L CB 1.969 44.001 42.059 -0.046 0.000 1.263 109 L HN 0.290 nan 8.230 nan 0.000 0.410 110 L N 2.926 124.228 121.223 0.132 0.000 2.316 110 L HA 0.601 4.956 4.340 0.025 0.000 0.280 110 L C -0.495 176.382 176.870 0.011 0.000 1.006 110 L CA 0.262 55.112 54.840 0.017 0.000 0.836 110 L CB 1.635 43.694 42.059 0.001 0.000 1.221 110 L HN 0.477 nan 8.230 nan 0.000 0.418 111 T N 3.148 117.697 114.554 -0.007 0.000 2.794 111 T HA 0.558 4.924 4.350 0.025 0.000 0.280 111 T C -0.092 174.612 174.700 0.005 0.000 0.987 111 T CA -0.372 61.722 62.100 -0.011 0.000 0.993 111 T CB 1.223 70.080 68.868 -0.018 0.000 0.939 111 T HN 0.640 nan 8.240 nan 0.000 0.449 112 S N 1.360 117.055 115.700 -0.008 0.000 2.565 112 S HA 0.630 5.116 4.470 0.025 0.000 0.290 112 S C 0.710 175.313 174.600 0.005 0.000 1.150 112 S CA -0.840 57.365 58.200 0.009 0.000 1.058 112 S CB 1.264 64.454 63.200 -0.016 0.000 1.032 112 S HN 0.899 nan 8.310 nan 0.000 0.510 113 G N 1.977 110.795 108.800 0.030 0.000 2.361 113 G HA2 0.460 4.435 3.960 0.025 0.000 0.260 113 G HA3 0.460 4.435 3.960 0.025 0.000 0.260 113 G C 0.075 174.963 174.900 -0.020 0.000 1.261 113 G CA -0.224 44.878 45.100 0.004 0.000 0.897 113 G HN 0.692 nan 8.290 nan 0.000 0.499 114 T N -0.906 113.629 114.554 -0.032 0.000 2.887 114 T HA 0.729 5.094 4.350 0.025 0.000 0.292 114 T C 0.551 175.232 174.700 -0.032 0.000 1.087 114 T CA -0.119 61.956 62.100 -0.041 0.000 1.009 114 T CB 1.475 70.305 68.868 -0.063 0.000 1.203 114 T HN 0.810 nan 8.240 nan 0.000 0.518 115 T N -0.701 113.837 114.554 -0.027 0.000 2.766 115 T HA 0.287 4.652 4.350 0.025 0.000 0.295 115 T C 1.135 175.836 174.700 0.002 0.000 1.024 115 T CA -0.421 61.672 62.100 -0.011 0.000 1.018 115 T CB 0.312 69.177 68.868 -0.004 0.000 1.002 115 T HN 0.707 nan 8.240 nan 0.000 0.532 116 E N 0.682 120.892 120.200 0.015 0.000 2.153 116 E HA -0.104 4.261 4.350 0.025 0.000 0.194 116 E C 2.372 179.012 176.600 0.066 0.000 0.988 116 E CA 1.119 57.539 56.400 0.034 0.000 0.811 116 E CB -0.424 29.293 29.700 0.030 0.000 0.746 116 E HN 0.822 nan 8.360 nan 0.000 0.466 117 A N 1.570 124.431 122.820 0.069 0.000 2.067 117 A HA -0.113 4.222 4.320 0.025 0.000 0.219 117 A C 1.624 179.309 177.584 0.169 0.000 1.158 117 A CA 1.015 53.122 52.037 0.116 0.000 0.661 117 A CB -0.025 19.026 19.000 0.085 0.000 0.801 117 A HN 0.081 nan 8.150 nan 0.000 0.452 118 N N -0.979 117.754 118.700 0.055 0.000 2.184 118 N HA 0.230 4.985 4.740 0.025 0.000 0.206 118 N C 1.445 176.829 175.510 -0.209 0.000 1.151 118 N CA 0.750 53.745 53.050 -0.091 0.000 0.878 118 N CB 0.172 38.599 38.487 -0.099 0.000 1.014 118 N HN 0.361 nan 8.380 nan 0.000 0.512 119 A N 1.470 124.259 122.820 -0.051 0.000 1.978 119 A HA -0.148 4.187 4.320 0.025 0.000 0.220 119 A C 1.909 179.464 177.584 -0.049 0.000 1.170 119 A CA 1.133 53.147 52.037 -0.039 0.000 0.636 119 A CB -1.004 18.013 19.000 0.028 0.000 0.810 119 A HN 0.637 nan 8.150 nan 0.000 0.448 120 W N 1.061 122.358 121.300 -0.005 0.000 2.392 120 W HA -0.092 4.584 4.660 0.025 0.000 0.279 120 W C 0.344 176.858 176.519 -0.007 0.000 1.225 120 W CA 1.340 58.681 57.345 -0.007 0.000 1.233 120 W CB -0.429 29.027 29.460 -0.007 0.000 1.122 120 W HN 0.416 nan 8.180 nan 0.000 0.561 121 K N 1.125 120.964 120.400 -0.934 0.000 2.861 121 K HA 0.208 4.544 4.320 0.025 0.000 0.210 121 K C 0.734 177.078 176.600 -0.426 0.000 1.112 121 K CA 0.427 56.214 56.287 -0.832 0.000 1.076 121 K CB -0.206 31.505 32.500 -1.314 0.000 0.853 121 K HN 0.032 nan 8.250 nan 0.000 0.463 122 S N -1.416 114.127 115.700 -0.261 0.000 2.548 122 S HA 0.084 4.569 4.470 0.025 0.000 0.215 122 S C 0.233 174.774 174.600 -0.099 0.000 0.976 122 S CA -0.283 57.824 58.200 -0.155 0.000 0.908 122 S CB -0.180 62.958 63.200 -0.103 0.000 0.781 122 S HN 0.182 nan 8.310 nan 0.000 0.519 123 T N 2.680 117.180 114.554 -0.090 0.000 2.809 123 T HA 0.562 4.927 4.350 0.025 0.000 0.284 123 T C -0.605 174.072 174.700 -0.037 0.000 0.992 123 T CA -0.571 61.501 62.100 -0.047 0.000 0.957 123 T CB 1.401 70.246 68.868 -0.037 0.000 0.942 123 T HN 0.198 nan 8.240 nan 0.000 0.439 124 L N 2.859 124.087 121.223 0.007 0.000 2.379 124 L HA 0.781 5.136 4.340 0.025 0.000 0.269 124 L C -0.117 176.740 176.870 -0.021 0.000 1.084 124 L CA -0.973 53.885 54.840 0.030 0.000 0.802 124 L CB 1.546 43.692 42.059 0.144 0.000 1.175 124 L HN 0.323 nan 8.230 nan 0.000 0.448 125 V N 1.389 121.173 119.914 -0.217 0.000 2.735 125 V HA 0.977 5.112 4.120 0.025 0.000 0.310 125 V C -0.170 175.348 176.094 -0.960 0.000 1.061 125 V CA 0.120 62.126 62.300 -0.489 0.000 0.913 125 V CB 1.799 33.449 31.823 -0.288 0.000 1.005 125 V HN 0.876 nan 8.190 nan 0.000 0.428 126 G N 3.859 111.649 108.800 -1.684 0.000 2.619 126 G HA2 0.660 4.635 3.960 0.025 0.000 0.305 126 G HA3 0.660 4.635 3.960 0.025 0.000 0.305 126 G C -1.656 172.480 174.900 -1.274 0.000 1.330 126 G CA -0.262 43.869 45.100 -1.614 0.000 0.789 126 G HN 1.478 nan 8.290 nan 0.000 0.487 127 H N -1.438 117.239 119.070 -0.655 0.000 2.806 127 H HA 0.805 5.372 4.556 0.019 0.000 0.367 127 H C -1.879 173.569 175.328 0.201 0.000 1.136 127 H CA -0.947 54.996 56.048 -0.175 0.000 1.178 127 H CB 2.693 32.388 29.762 -0.111 0.000 1.718 127 H HN 0.293 nan 8.280 nan 0.000 0.540 128 D N 1.687 122.309 120.400 0.369 0.000 2.738 128 D HA 0.371 5.027 4.640 0.025 0.000 0.237 128 D C -0.710 175.698 176.300 0.181 0.000 1.123 128 D CA -0.524 53.629 54.000 0.255 0.000 0.856 128 D CB 2.458 43.446 40.800 0.314 0.000 1.552 128 D HN 0.659 nan 8.370 nan 0.000 0.480 129 T N 1.667 116.239 114.554 0.030 0.000 2.792 129 T HA 0.486 4.852 4.350 0.025 0.000 0.280 129 T C -0.493 174.193 174.700 -0.024 0.000 0.990 129 T CA -0.425 61.737 62.100 0.104 0.000 0.960 129 T CB 0.315 69.266 68.868 0.140 0.000 0.939 129 T HN 0.058 nan 8.240 nan 0.000 0.439 130 F N 2.494 122.593 119.950 0.248 0.000 2.443 130 F HA 0.644 5.189 4.527 0.031 0.000 0.335 130 F C 1.142 177.230 175.800 0.480 0.000 1.104 130 F CA -0.504 57.695 58.000 0.331 0.000 1.013 130 F CB 1.908 41.046 39.000 0.229 0.000 1.136 130 F HN 0.584 nan 8.300 nan 0.000 0.470 131 T N -1.334 113.648 114.554 0.713 0.000 2.838 131 T HA 0.395 4.761 4.350 0.025 0.000 0.292 131 T C 0.168 175.172 174.700 0.507 0.000 1.113 131 T CA -0.983 61.491 62.100 0.624 0.000 1.008 131 T CB 1.900 70.975 68.868 0.345 0.000 1.259 131 T HN 0.554 nan 8.240 nan 0.000 0.520 132 K N 0.215 120.720 120.400 0.175 0.000 2.444 132 K HA 0.349 4.685 4.320 0.025 0.000 0.193 132 K C 0.412 177.105 176.600 0.156 0.000 1.024 132 K CA -0.074 56.191 56.287 -0.037 0.000 1.077 132 K CB 0.020 32.323 32.500 -0.329 0.000 0.833 132 K HN 0.400 nan 8.250 nan 0.000 0.517 133 V N 0.000 120.028 119.914 0.191 0.000 2.409 133 V HA 0.000 4.135 4.120 0.025 0.000 0.244 133 V CA 0.000 62.335 62.300 0.058 0.000 1.235 133 V CB 0.000 31.842 31.823 0.032 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556