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 1srf_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 0.000 177.536 177.584 -0.080 0.000 1.274 15 A CA 0.000 51.991 52.037 -0.076 0.000 0.836 15 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 16 G N 0.846 109.599 108.800 -0.079 0.000 2.511 16 G HA2 -0.129 3.846 3.960 0.026 0.000 0.216 16 G HA3 -0.129 3.846 3.960 0.026 0.000 0.216 16 G C 1.338 176.114 174.900 -0.207 0.000 1.218 16 G CA 1.716 46.785 45.100 -0.051 0.000 0.788 16 G HN 0.598 nan 8.290 nan 0.000 0.560 17 I N 0.838 121.095 120.570 -0.522 0.000 2.286 17 I HA -0.030 4.155 4.170 0.026 0.000 0.245 17 I C 1.095 177.140 176.117 -0.121 0.000 1.104 17 I CA 0.340 61.371 61.300 -0.448 0.000 1.397 17 I CB -0.540 37.000 38.000 -0.767 0.000 1.072 17 I HN -0.012 nan 8.210 nan 0.000 0.417 18 T N 1.758 116.180 114.554 -0.220 0.000 2.934 18 T HA 0.398 4.764 4.350 0.026 0.000 0.306 18 T C 0.299 174.899 174.700 -0.165 0.000 1.042 18 T CA 0.740 62.720 62.100 -0.200 0.000 1.145 18 T CB 0.591 69.350 68.868 -0.182 0.000 0.982 18 T HN 0.664 nan 8.240 nan 0.000 0.544 19 G N 2.149 110.816 108.800 -0.222 0.000 2.350 19 G HA2 0.337 4.313 3.960 0.026 0.000 0.282 19 G HA3 0.337 4.313 3.960 0.026 0.000 0.282 19 G C -1.099 173.572 174.900 -0.381 0.000 1.314 19 G CA -0.911 43.994 45.100 -0.325 0.000 0.915 19 G HN 0.703 nan 8.290 nan 0.000 0.499 20 T N 0.628 114.888 114.554 -0.489 0.000 2.807 20 T HA 0.661 5.026 4.350 0.026 0.000 0.279 20 T C -1.189 173.151 174.700 -0.600 0.000 0.993 20 T CA 0.017 61.840 62.100 -0.461 0.000 0.970 20 T CB 1.072 69.719 68.868 -0.369 0.000 0.950 20 T HN 0.500 nan 8.240 nan 0.000 0.441 21 W N 1.545 122.550 121.300 -0.492 0.000 2.902 21 W HA 0.707 5.377 4.660 0.017 0.000 0.346 21 W C -1.305 174.995 176.519 -0.364 0.000 1.139 21 W CA -0.999 56.224 57.345 -0.203 0.000 1.139 21 W CB 1.068 30.620 29.460 0.154 0.000 1.439 21 W HN 0.534 nan 8.180 nan 0.000 0.558 22 Y N 1.596 122.229 120.300 0.555 0.000 2.442 22 Y HA 0.313 4.878 4.550 0.025 0.000 0.344 22 Y C 0.363 176.380 175.900 0.196 0.000 0.976 22 Y CA -1.419 56.878 58.100 0.328 0.000 1.040 22 Y CB 1.213 39.769 38.460 0.160 0.000 1.228 22 Y HN 0.408 nan 8.280 nan 0.000 0.451 23 N N 0.901 119.645 118.700 0.073 0.000 2.448 23 N HA 0.065 4.820 4.740 0.026 0.000 0.274 23 N C 0.975 176.463 175.510 -0.037 0.000 1.239 23 N CA -0.631 52.218 53.050 -0.336 0.000 0.982 23 N CB 0.433 38.475 38.487 -0.741 0.000 1.199 23 N HN 0.654 nan 8.380 nan 0.000 0.576 24 Q N -0.186 119.586 119.800 -0.046 0.000 2.234 24 Q HA -0.108 4.247 4.340 0.026 0.000 0.206 24 Q C 1.442 177.460 176.000 0.031 0.000 0.980 24 Q CA 1.498 57.311 55.803 0.017 0.000 0.869 24 Q CB -0.839 27.914 28.738 0.025 0.000 0.912 24 Q HN 0.747 nan 8.270 nan 0.000 0.436 25 L N -0.330 120.914 121.223 0.035 0.000 2.313 25 L HA 0.112 4.468 4.340 0.026 0.000 0.214 25 L C 1.356 178.263 176.870 0.062 0.000 1.119 25 L CA 0.741 55.610 54.840 0.049 0.000 0.809 25 L CB -0.334 41.761 42.059 0.060 0.000 0.933 25 L HN 0.533 nan 8.230 nan 0.000 0.449 26 G N -0.531 108.322 108.800 0.088 0.000 2.134 26 G HA2 -0.225 3.750 3.960 0.026 0.000 0.209 26 G HA3 -0.225 3.750 3.960 0.026 0.000 0.209 26 G C 0.202 175.202 174.900 0.167 0.000 0.993 26 G CA 0.096 45.268 45.100 0.119 0.000 0.669 26 G HN 0.258 nan 8.290 nan 0.000 0.519 27 S N 0.553 116.341 115.700 0.147 0.000 2.576 27 S HA 0.579 5.064 4.470 0.026 0.000 0.276 27 S C 0.502 175.127 174.600 0.041 0.000 1.339 27 S CA 0.467 58.715 58.200 0.079 0.000 1.039 27 S CB 1.313 64.575 63.200 0.103 0.000 0.902 27 S HN 0.438 nan 8.310 nan 0.000 0.516 28 T N 3.211 117.701 114.554 -0.106 0.000 2.771 28 T HA 0.433 4.799 4.350 0.026 0.000 0.281 28 T C -0.908 173.623 174.700 -0.283 0.000 0.982 28 T CA -0.314 61.694 62.100 -0.153 0.000 0.978 28 T CB 0.307 69.136 68.868 -0.065 0.000 0.930 28 T HN 0.447 nan 8.240 nan 0.000 0.447 29 F N 5.174 124.893 119.950 -0.384 0.000 2.382 29 F HA 0.594 5.135 4.527 0.023 0.000 0.361 29 F C -1.046 174.587 175.800 -0.280 0.000 1.109 29 F CA -1.762 56.010 58.000 -0.380 0.000 1.031 29 F CB 0.234 38.946 39.000 -0.480 0.000 1.234 29 F HN 0.436 nan 8.300 nan 0.000 0.445 30 I N 7.547 127.874 120.570 -0.405 0.000 2.312 30 I HA 0.428 4.613 4.170 0.026 0.000 0.290 30 I C -0.751 174.997 176.117 -0.615 0.000 1.008 30 I CA -0.943 60.090 61.300 -0.445 0.000 1.226 30 I CB 1.325 39.176 38.000 -0.248 0.000 1.371 30 I HN 0.388 nan 8.210 nan 0.000 0.468 31 V N 5.549 125.025 119.914 -0.729 0.000 2.789 31 V HA 0.540 4.676 4.120 0.026 0.000 0.311 31 V C -0.371 175.465 176.094 -0.429 0.000 1.073 31 V CA -0.053 61.812 62.300 -0.724 0.000 0.921 31 V CB 2.691 33.723 31.823 -1.319 0.000 1.009 31 V HN 0.764 nan 8.190 nan 0.000 0.426 32 T N 5.616 119.978 114.554 -0.320 0.000 2.786 32 T HA 0.709 5.074 4.350 0.026 0.000 0.283 32 T C -0.297 174.277 174.700 -0.209 0.000 0.992 32 T CA -0.036 61.930 62.100 -0.224 0.000 0.954 32 T CB 1.350 70.130 68.868 -0.146 0.000 0.934 32 T HN 1.042 nan 8.240 nan 0.000 0.440 33 A N 2.882 125.563 122.820 -0.231 0.000 2.260 33 A HA 0.759 5.095 4.320 0.026 0.000 0.314 33 A C 0.774 178.355 177.584 -0.005 0.000 1.257 33 A CA -0.654 51.247 52.037 -0.227 0.000 0.871 33 A CB 0.342 18.947 19.000 -0.658 0.000 1.166 33 A HN 0.925 nan 8.150 nan 0.000 0.522 34 G N 0.410 109.291 108.800 0.135 0.000 2.539 34 G HA2 0.469 4.445 3.960 0.026 0.000 0.258 34 G HA3 0.469 4.445 3.960 0.026 0.000 0.258 34 G C 0.996 176.001 174.900 0.175 0.000 1.202 34 G CA 0.134 45.302 45.100 0.114 0.000 0.851 34 G HN 1.304 nan 8.290 nan 0.000 0.556 35 A N 0.334 123.205 122.820 0.085 0.000 2.066 35 A HA 0.009 4.344 4.320 0.026 0.000 0.218 35 A C 1.849 179.443 177.584 0.016 0.000 1.157 35 A CA 1.805 53.882 52.037 0.068 0.000 0.670 35 A CB -0.130 18.891 19.000 0.034 0.000 0.804 35 A HN 0.653 nan 8.150 nan 0.000 0.453 36 D N -2.178 118.222 120.400 -0.001 0.000 2.349 36 D HA 0.228 4.884 4.640 0.026 0.000 0.215 36 D C 1.161 177.384 176.300 -0.128 0.000 1.016 36 D CA 1.025 54.996 54.000 -0.049 0.000 0.870 36 D CB -0.366 40.423 40.800 -0.018 0.000 0.917 36 D HN 0.747 nan 8.370 nan 0.000 0.524 37 G N -0.372 108.303 108.800 -0.207 0.000 2.168 37 G HA2 -0.020 3.955 3.960 0.026 0.000 0.197 37 G HA3 -0.020 3.955 3.960 0.026 0.000 0.197 37 G C 0.324 175.191 174.900 -0.055 0.000 0.997 37 G CA 0.003 44.800 45.100 -0.504 0.000 0.658 37 G HN 0.740 nan 8.290 nan 0.000 0.513 38 A N 0.325 123.221 122.820 0.127 0.000 2.327 38 A HA 0.809 5.144 4.320 0.026 0.000 0.283 38 A C 0.171 177.885 177.584 0.217 0.000 1.127 38 A CA -0.107 52.020 52.037 0.150 0.000 0.810 38 A CB 0.618 19.665 19.000 0.077 0.000 1.066 38 A HN 0.762 nan 8.150 nan 0.000 0.492 39 L N 2.278 123.592 121.223 0.152 0.000 2.341 39 L HA 0.653 5.009 4.340 0.026 0.000 0.278 39 L C 0.162 177.032 176.870 -0.001 0.000 1.005 39 L CA -0.424 54.437 54.840 0.035 0.000 0.818 39 L CB 2.242 44.330 42.059 0.048 0.000 1.259 39 L HN 0.940 nan 8.230 nan 0.000 0.418 40 T N -0.586 113.924 114.554 -0.073 0.000 2.900 40 T HA 0.931 5.296 4.350 0.026 0.000 0.303 40 T C -0.275 174.348 174.700 -0.128 0.000 1.142 40 T CA -0.291 61.772 62.100 -0.061 0.000 1.007 40 T CB 2.633 71.477 68.868 -0.039 0.000 1.156 40 T HN 0.943 nan 8.240 nan 0.000 0.490 41 G N 0.226 108.973 108.800 -0.089 0.000 2.367 41 G HA2 0.479 4.454 3.960 0.026 0.000 0.272 41 G HA3 0.479 4.454 3.960 0.026 0.000 0.272 41 G C -1.277 173.601 174.900 -0.037 0.000 1.271 41 G CA -0.307 44.722 45.100 -0.119 0.000 0.893 41 G HN 0.913 nan 8.290 nan 0.000 0.485 42 T N -0.437 114.096 114.554 -0.035 0.000 2.906 42 T HA 0.640 5.005 4.350 0.026 0.000 0.295 42 T C -1.974 172.817 174.700 0.152 0.000 1.061 42 T CA -0.213 61.926 62.100 0.064 0.000 1.000 42 T CB 1.622 70.503 68.868 0.021 0.000 1.103 42 T HN 0.640 nan 8.240 nan 0.000 0.486 43 Y N 2.008 122.385 120.300 0.129 0.000 2.338 43 Y HA 0.503 5.068 4.550 0.025 0.000 0.333 43 Y C -0.340 175.752 175.900 0.320 0.000 0.968 43 Y CA -0.781 57.447 58.100 0.214 0.000 1.123 43 Y CB 1.311 39.887 38.460 0.193 0.000 1.165 43 Y HN 0.588 nan 8.280 nan 0.000 0.452 44 E N 4.594 124.851 120.200 0.094 0.000 2.114 44 E HA 0.332 4.697 4.350 0.026 0.000 0.266 44 E C -1.103 175.620 176.600 0.205 0.000 0.896 44 E CA -0.456 56.072 56.400 0.214 0.000 0.750 44 E CB 1.052 30.811 29.700 0.099 0.000 1.121 44 E HN 0.569 nan 8.360 nan 0.000 0.413 45 S N 2.854 118.836 115.700 0.469 0.000 2.601 45 S HA 0.463 4.949 4.470 0.026 0.000 0.271 45 S C 0.441 175.169 174.600 0.212 0.000 1.305 45 S CA 0.156 58.601 58.200 0.408 0.000 1.022 45 S CB 1.342 64.805 63.200 0.437 0.000 0.940 45 S HN 0.620 nan 8.310 nan 0.000 0.525 46 A N 3.277 126.187 122.820 0.150 0.000 2.503 46 A HA 0.557 4.892 4.320 0.026 0.000 0.263 46 A C 0.342 177.953 177.584 0.045 0.000 1.258 46 A CA 0.248 52.338 52.037 0.088 0.000 0.936 46 A CB -0.507 18.542 19.000 0.082 0.000 1.070 46 A HN 1.396 nan 8.150 nan 0.000 0.522 47 V N -5.957 113.968 119.914 0.017 0.000 3.130 47 V HA 0.909 5.045 4.120 0.026 0.000 0.308 47 V C 0.416 176.424 176.094 -0.144 0.000 1.413 47 V CA -0.283 61.987 62.300 -0.051 0.000 1.053 47 V CB 0.714 32.502 31.823 -0.059 0.000 1.075 47 V HN 1.977 nan 8.190 nan 0.000 0.465 48 G N 0.862 109.556 108.800 -0.176 0.000 2.752 48 G HA2 -0.295 3.681 3.960 0.026 0.000 0.234 48 G HA3 -0.295 3.681 3.960 0.026 0.000 0.234 48 G C 0.045 174.838 174.900 -0.178 0.000 1.367 48 G CA 0.436 45.386 45.100 -0.251 0.000 0.879 48 G HN 2.047 nan 8.290 nan 0.000 0.563 49 N N 0.932 119.516 118.700 -0.195 0.000 3.178 49 N HA 0.476 5.232 4.740 0.026 0.000 0.300 49 N C 0.200 175.679 175.510 -0.052 0.000 1.242 49 N CA 0.389 53.378 53.050 -0.101 0.000 1.192 49 N CB -0.527 37.902 38.487 -0.097 0.000 1.463 49 N HN 1.121 nan 8.380 nan 0.000 0.539 50 A N 2.015 124.845 122.820 0.016 0.000 2.566 50 A HA 0.562 4.897 4.320 0.026 0.000 0.292 50 A C -1.311 176.405 177.584 0.220 0.000 1.112 50 A CA -0.730 51.443 52.037 0.226 0.000 0.707 50 A CB 1.557 20.811 19.000 0.424 0.000 1.302 50 A HN 0.622 nan 8.150 nan 0.000 0.409 51 E N 0.304 120.685 120.200 0.301 0.000 2.406 51 E HA 0.573 4.938 4.350 0.026 0.000 0.297 51 E C -0.589 176.024 176.600 0.021 0.000 0.917 51 E CA 0.032 56.501 56.400 0.115 0.000 0.795 51 E CB 1.110 30.825 29.700 0.025 0.000 1.285 51 E HN 2.183 nan 8.360 nan 0.000 0.400 52 S N 1.974 117.654 115.700 -0.033 0.000 4.161 52 S HA -0.091 4.394 4.470 0.026 0.000 0.640 52 S C -1.216 173.326 174.600 -0.097 0.000 1.153 52 S CA -0.312 57.817 58.200 -0.118 0.000 1.332 52 S CB -0.299 62.844 63.200 -0.095 0.000 0.326 52 S HN 0.722 nan 8.310 nan 0.000 1.781 53 R N 0.208 120.626 120.500 -0.137 0.000 2.598 53 R HA 0.656 5.011 4.340 0.026 0.000 0.279 53 R C -1.225 174.938 176.300 -0.227 0.000 0.984 53 R CA -0.433 55.652 56.100 -0.024 0.000 0.999 53 R CB 0.660 30.978 30.300 0.030 0.000 1.114 53 R HN 0.550 nan 8.270 nan 0.000 0.493 54 Y N -0.589 119.828 120.300 0.196 0.000 2.485 54 Y HA 0.263 4.828 4.550 0.025 0.000 0.345 54 Y C 0.235 176.178 175.900 0.072 0.000 0.998 54 Y CA -1.058 57.113 58.100 0.118 0.000 1.059 54 Y CB 1.644 40.142 38.460 0.064 0.000 1.234 54 Y HN 0.170 nan 8.280 nan 0.000 0.461 55 V N 4.616 124.630 119.914 0.167 0.000 2.637 55 V HA 0.222 4.358 4.120 0.026 0.000 0.296 55 V C -0.205 175.939 176.094 0.083 0.000 1.046 55 V CA -0.165 62.191 62.300 0.093 0.000 1.066 55 V CB 0.499 32.357 31.823 0.058 0.000 0.968 55 V HN 0.583 nan 8.190 nan 0.000 0.483 56 L N 3.163 124.433 121.223 0.079 0.000 2.371 56 L HA 1.003 5.359 4.340 0.026 0.000 0.262 56 L C -0.528 176.391 176.870 0.082 0.000 1.006 56 L CA -0.167 54.734 54.840 0.102 0.000 0.818 56 L CB 2.390 44.530 42.059 0.135 0.000 1.354 56 L HN 0.526 nan 8.230 nan 0.000 0.415 57 T N 0.550 115.180 114.554 0.126 0.000 2.916 57 T HA 0.909 5.274 4.350 0.026 0.000 0.305 57 T C -0.552 174.264 174.700 0.193 0.000 1.119 57 T CA 0.117 62.285 62.100 0.112 0.000 1.008 57 T CB 1.475 70.389 68.868 0.075 0.000 1.129 57 T HN 1.348 nan 8.240 nan 0.000 0.480 58 G N 2.476 111.383 108.800 0.179 0.000 2.619 58 G HA2 0.718 4.693 3.960 0.026 0.000 0.305 58 G HA3 0.718 4.693 3.960 0.026 0.000 0.305 58 G C -2.003 173.011 174.900 0.189 0.000 1.330 58 G CA -0.753 44.489 45.100 0.237 0.000 0.789 58 G HN 0.684 nan 8.290 nan 0.000 0.487 59 R N -1.158 119.471 120.500 0.215 0.000 2.771 59 R HA 0.635 4.991 4.340 0.026 0.000 0.274 59 R C -1.638 174.829 176.300 0.278 0.000 0.987 59 R CA -0.695 55.519 56.100 0.189 0.000 0.908 59 R CB 1.729 32.087 30.300 0.097 0.000 1.213 59 R HN 0.911 nan 8.270 nan 0.000 0.468 60 Y N -2.242 118.092 120.300 0.056 0.000 2.597 60 Y HA 0.405 4.972 4.550 0.027 0.000 0.340 60 Y C -0.931 174.994 175.900 0.041 0.000 1.097 60 Y CA -1.555 56.579 58.100 0.056 0.000 1.037 60 Y CB 1.105 39.588 38.460 0.038 0.000 1.305 60 Y HN 0.443 nan 8.280 nan 0.000 0.463 61 D N 1.620 121.998 120.400 -0.037 0.000 2.342 61 D HA 0.122 4.778 4.640 0.026 0.000 0.260 61 D C 0.758 176.925 176.300 -0.221 0.000 1.278 61 D CA 0.645 54.578 54.000 -0.112 0.000 0.910 61 D CB 0.848 41.672 40.800 0.039 0.000 1.079 61 D HN 0.684 nan 8.370 nan 0.000 0.496 62 S N 2.350 117.783 115.700 -0.445 0.000 2.607 62 S HA 0.169 4.654 4.470 0.026 0.000 0.224 62 S C 0.894 175.451 174.600 -0.072 0.000 0.969 62 S CA -0.027 57.969 58.200 -0.340 0.000 0.927 62 S CB 0.311 63.260 63.200 -0.417 0.000 0.772 62 S HN 0.454 nan 8.310 nan 0.000 0.533 63 A N 2.427 125.223 122.820 -0.041 0.000 3.410 63 A HA 0.548 4.883 4.320 0.026 0.000 0.276 63 A C -2.554 175.047 177.584 0.028 0.000 0.995 63 A CA -1.300 50.740 52.037 0.005 0.000 0.934 63 A CB 0.308 19.302 19.000 -0.011 0.000 1.191 63 A HN 0.363 nan 8.150 nan 0.000 0.511 64 P HA 0.337 nan 4.420 nan 0.000 0.271 64 P C 0.621 177.958 177.300 0.062 0.000 1.233 64 P CA 0.194 63.342 63.100 0.079 0.000 0.789 64 P CB 0.721 32.497 31.700 0.126 0.000 0.951 70 G N 1.282 110.117 108.800 0.058 0.000 2.537 70 G HA2 0.500 4.476 3.960 0.026 0.000 0.273 70 G HA3 0.500 4.476 3.960 0.026 0.000 0.273 70 G C -0.690 174.283 174.900 0.122 0.000 1.189 70 G CA 0.169 45.312 45.100 0.072 0.000 0.881 70 G HN 0.326 nan 8.290 nan 0.000 0.535 71 T N 0.907 115.573 114.554 0.186 0.000 2.770 71 T HA 0.551 4.916 4.350 0.026 0.000 0.297 71 T C 0.582 175.414 174.700 0.221 0.000 0.997 71 T CA -0.050 62.192 62.100 0.237 0.000 0.949 71 T CB 1.157 70.242 68.868 0.362 0.000 0.941 71 T HN 0.822 nan 8.240 nan 0.000 0.457 72 A N 4.459 127.384 122.820 0.175 0.000 2.462 72 A HA 0.742 5.077 4.320 0.026 0.000 0.243 72 A C 0.118 177.828 177.584 0.210 0.000 1.076 72 A CA -0.422 51.711 52.037 0.160 0.000 0.773 72 A CB -0.070 18.997 19.000 0.112 0.000 1.010 72 A HN 0.984 nan 8.150 nan 0.000 0.493 73 L N -0.565 120.785 121.223 0.212 0.000 2.720 73 L HA 1.001 5.356 4.340 0.026 0.000 0.261 73 L C -0.371 176.648 176.870 0.248 0.000 1.046 73 L CA -0.489 54.512 54.840 0.268 0.000 0.886 73 L CB 1.660 43.898 42.059 0.300 0.000 1.493 73 L HN 1.214 nan 8.230 nan 0.000 0.407 74 G N -0.317 108.669 108.800 0.309 0.000 2.632 74 G HA2 0.631 4.607 3.960 0.026 0.000 0.292 74 G HA3 0.631 4.607 3.960 0.026 0.000 0.292 74 G C -2.519 172.628 174.900 0.412 0.000 1.465 74 G CA -0.148 45.096 45.100 0.240 0.000 0.824 74 G HN 1.357 nan 8.290 nan 0.000 0.509 75 W N -0.546 120.813 121.300 0.098 0.000 3.066 75 W HA 0.787 5.460 4.660 0.021 0.000 0.330 75 W C -1.038 175.572 176.519 0.151 0.000 1.253 75 W CA -1.176 56.213 57.345 0.073 0.000 1.187 75 W CB 0.936 30.391 29.460 -0.008 0.000 1.434 75 W HN 0.635 nan 8.180 nan 0.000 0.572 76 T N 1.522 116.244 114.554 0.281 0.000 2.893 76 T HA 0.669 5.035 4.350 0.026 0.000 0.291 76 T C -1.458 173.315 174.700 0.121 0.000 1.028 76 T CA -0.749 61.422 62.100 0.118 0.000 0.995 76 T CB 1.963 70.849 68.868 0.031 0.000 1.051 76 T HN 0.478 nan 8.240 nan 0.000 0.470 77 V N 1.701 121.567 119.914 -0.080 0.000 2.525 77 V HA 0.728 4.863 4.120 0.026 0.000 0.299 77 V C -0.150 175.564 176.094 -0.633 0.000 1.034 77 V CA -0.995 61.066 62.300 -0.398 0.000 0.863 77 V CB 1.551 32.920 31.823 -0.757 0.000 0.999 77 V HN 1.143 nan 8.190 nan 0.000 0.423 78 A N 3.963 126.538 122.820 -0.408 0.000 2.289 78 A HA 0.588 4.923 4.320 0.026 0.000 0.298 78 A C -0.564 176.820 177.584 -0.334 0.000 1.208 78 A CA -0.430 51.438 52.037 -0.282 0.000 0.845 78 A CB 0.229 19.180 19.000 -0.080 0.000 1.125 78 A HN 0.927 nan 8.150 nan 0.000 0.517 79 W N 2.587 123.813 121.300 -0.122 0.000 1.564 79 W HA 0.357 5.031 4.660 0.024 0.000 0.448 79 W C 0.733 177.248 176.519 -0.008 0.000 0.601 79 W CA 0.042 57.215 57.345 -0.286 0.000 2.326 79 W CB 0.033 29.268 29.460 -0.375 0.000 1.355 79 W HN 0.620 nan 8.180 nan 0.000 0.382 80 K N 2.750 123.355 120.400 0.341 0.000 2.507 80 K HA 0.261 4.596 4.320 0.026 0.000 0.251 80 K C -0.409 176.411 176.600 0.366 0.000 0.943 80 K CA -0.542 55.941 56.287 0.326 0.000 0.794 80 K CB 0.934 33.523 32.500 0.148 0.000 1.188 80 K HN 0.164 nan 8.250 nan 0.000 0.428 81 N N 1.719 120.565 118.700 0.244 0.000 3.439 81 N HA 0.229 4.985 4.740 0.026 0.000 0.343 81 N C -0.055 175.431 175.510 -0.040 0.000 1.597 81 N CA -0.649 52.413 53.050 0.020 0.000 0.733 81 N CB 0.009 38.348 38.487 -0.247 0.000 1.973 81 N HN 0.387 nan 8.380 nan 0.000 0.646 82 N N -1.233 117.352 118.700 -0.193 0.000 2.396 82 N HA 0.009 4.765 4.740 0.026 0.000 0.180 82 N C 0.576 175.810 175.510 -0.460 0.000 1.028 82 N CA 0.980 53.787 53.050 -0.406 0.000 0.893 82 N CB -0.248 37.828 38.487 -0.685 0.000 0.967 82 N HN 0.485 nan 8.380 nan 0.000 0.440 83 Y N 0.238 120.530 120.300 -0.014 0.000 2.441 83 Y HA 0.214 4.780 4.550 0.026 0.000 0.288 83 Y C 1.024 176.943 175.900 0.031 0.000 1.118 83 Y CA 0.034 58.136 58.100 0.004 0.000 1.215 83 Y CB 0.380 38.834 38.460 -0.010 0.000 1.118 83 Y HN -0.035 nan 8.280 nan 0.000 0.547 84 R N -0.561 120.057 120.500 0.197 0.000 2.752 84 R HA 0.511 4.866 4.340 0.026 0.000 0.271 84 R C -1.849 174.535 176.300 0.140 0.000 1.026 84 R CA -1.026 55.167 56.100 0.155 0.000 0.901 84 R CB 1.195 31.595 30.300 0.167 0.000 1.243 84 R HN -0.138 nan 8.270 nan 0.000 0.463 85 N N -0.441 118.271 118.700 0.020 0.000 2.533 85 N HA 0.338 5.093 4.740 0.026 0.000 0.289 85 N C -0.817 174.506 175.510 -0.312 0.000 1.103 85 N CA -0.235 52.737 53.050 -0.131 0.000 0.877 85 N CB 2.215 40.562 38.487 -0.234 0.000 1.419 85 N HN 0.758 nan 8.380 nan 0.000 0.517 86 A N 2.074 124.818 122.820 -0.126 0.000 2.218 86 A HA 0.118 4.453 4.320 0.026 0.000 0.209 86 A C 0.100 177.666 177.584 -0.030 0.000 1.168 86 A CA 0.262 52.246 52.037 -0.089 0.000 0.804 86 A CB -0.516 18.456 19.000 -0.048 0.000 0.834 86 A HN 0.805 nan 8.150 nan 0.000 0.482 87 H N 0.323 119.447 119.070 0.090 0.000 2.692 87 H HA -0.149 4.422 4.556 0.026 0.000 0.316 87 H C 0.147 175.510 175.328 0.059 0.000 1.176 87 H CA 0.862 56.947 56.048 0.062 0.000 1.142 87 H CB -2.146 27.636 29.762 0.035 0.000 1.475 87 H HN 0.818 nan 8.280 nan 0.000 0.423 88 S N -1.830 113.979 115.700 0.181 0.000 2.615 88 S HA 0.928 5.413 4.470 0.026 0.000 0.269 88 S C -0.765 173.969 174.600 0.223 0.000 1.161 88 S CA -0.459 57.844 58.200 0.172 0.000 0.817 88 S CB 3.095 66.368 63.200 0.121 0.000 1.131 88 S HN 0.979 nan 8.310 nan 0.000 0.467 89 A N 0.601 123.514 122.820 0.155 0.000 2.547 89 A HA 0.806 5.142 4.320 0.026 0.000 0.297 89 A C -0.703 176.855 177.584 -0.044 0.000 1.056 89 A CA -0.703 51.315 52.037 -0.032 0.000 0.688 89 A CB 1.570 20.531 19.000 -0.065 0.000 1.282 89 A HN 0.872 nan 8.150 nan 0.000 0.400 90 T N 2.001 116.435 114.554 -0.201 0.000 2.829 90 T HA 0.724 5.090 4.350 0.026 0.000 0.280 90 T C -0.036 174.379 174.700 -0.475 0.000 0.999 90 T CA -0.078 61.772 62.100 -0.418 0.000 0.983 90 T CB 1.443 69.838 68.868 -0.790 0.000 0.968 90 T HN 1.096 nan 8.240 nan 0.000 0.446 91 T N 0.206 114.491 114.554 -0.449 0.000 2.824 91 T HA 0.611 4.977 4.350 0.026 0.000 0.282 91 T C -1.114 173.337 174.700 -0.416 0.000 0.993 91 T CA -0.848 61.077 62.100 -0.293 0.000 0.967 91 T CB 1.091 69.874 68.868 -0.141 0.000 0.960 91 T HN 0.560 nan 8.240 nan 0.000 0.441 92 W N 2.002 122.933 121.300 -0.614 0.000 2.587 92 W HA 0.590 5.263 4.660 0.022 0.000 0.324 92 W C -0.042 176.167 176.519 -0.518 0.000 1.040 92 W CA -0.844 56.081 57.345 -0.701 0.000 1.222 92 W CB 2.292 30.793 29.460 -1.598 0.000 1.381 92 W HN 0.750 nan 8.180 nan 0.000 0.483 93 S N 2.133 117.804 115.700 -0.048 0.000 2.532 93 S HA 0.882 5.368 4.470 0.026 0.000 0.299 93 S C -0.193 174.445 174.600 0.063 0.000 1.105 93 S CA 0.005 58.208 58.200 0.004 0.000 1.018 93 S CB 1.425 64.625 63.200 0.001 0.000 1.021 93 S HN 0.751 nan 8.310 nan 0.000 0.483 94 G N 2.739 111.602 108.800 0.105 0.000 2.510 94 G HA2 0.557 4.533 3.960 0.026 0.000 0.277 94 G HA3 0.557 4.533 3.960 0.026 0.000 0.277 94 G C -2.115 172.875 174.900 0.151 0.000 1.223 94 G CA -0.653 44.527 45.100 0.135 0.000 0.887 94 G HN 0.907 nan 8.290 nan 0.000 0.485 95 Q N -1.188 118.707 119.800 0.159 0.000 2.340 95 Q HA 0.595 4.950 4.340 0.026 0.000 0.276 95 Q C -1.943 174.159 176.000 0.170 0.000 1.048 95 Q CA -1.034 54.866 55.803 0.161 0.000 0.832 95 Q CB 2.652 31.463 28.738 0.122 0.000 1.373 95 Q HN 0.735 nan 8.270 nan 0.000 0.409 96 Y N 1.905 122.239 120.300 0.056 0.000 2.313 96 Y HA 0.560 5.127 4.550 0.028 0.000 0.332 96 Y C -1.431 174.512 175.900 0.072 0.000 1.071 96 Y CA -0.569 57.540 58.100 0.015 0.000 1.169 96 Y CB 1.338 39.781 38.460 -0.027 0.000 1.192 96 Y HN 0.513 nan 8.280 nan 0.000 0.487 97 V N 7.401 126.960 119.914 -0.591 0.000 2.376 97 V HA 0.539 4.674 4.120 0.026 0.000 0.287 97 V C 0.548 176.200 176.094 -0.737 0.000 1.015 97 V CA -0.389 61.623 62.300 -0.480 0.000 0.834 97 V CB 0.909 32.638 31.823 -0.157 0.000 1.001 97 V HN 1.079 nan 8.190 nan 0.000 0.428 98 G N 2.484 110.869 108.800 -0.692 0.000 2.543 98 G HA2 0.792 4.767 3.960 0.026 0.000 0.290 98 G HA3 0.792 4.767 3.960 0.026 0.000 0.290 98 G C 0.252 175.102 174.900 -0.082 0.000 1.310 98 G CA 0.167 45.071 45.100 -0.327 0.000 1.025 98 G HN 1.529 nan 8.290 nan 0.000 0.502 99 G N -2.319 106.493 108.800 0.020 0.000 2.331 99 G HA2 0.421 4.397 3.960 0.026 0.000 0.479 99 G HA3 0.421 4.397 3.960 0.026 0.000 0.479 99 G C 0.973 175.897 174.900 0.041 0.000 1.262 99 G CA 0.562 45.679 45.100 0.028 0.000 1.029 99 G HN 1.641 nan 8.290 nan 0.000 0.487 100 A N -0.132 122.707 122.820 0.032 0.000 1.892 100 A HA 0.171 4.506 4.320 0.026 0.000 0.218 100 A C 1.468 179.074 177.584 0.036 0.000 1.188 100 A CA 2.548 54.602 52.037 0.029 0.000 0.631 100 A CB -0.572 18.442 19.000 0.024 0.000 0.822 100 A HN 1.665 nan 8.150 nan 0.000 0.447 101 E N -0.179 120.047 120.200 0.044 0.000 2.751 101 E HA 0.612 4.977 4.350 0.026 0.000 0.219 101 E C -0.260 176.397 176.600 0.097 0.000 1.060 101 E CA -0.389 56.049 56.400 0.065 0.000 0.893 101 E CB 0.459 30.195 29.700 0.062 0.000 1.300 101 E HN 0.402 nan 8.360 nan 0.000 0.433 102 A N 3.355 126.253 122.820 0.130 0.000 2.511 102 A HA 0.310 4.645 4.320 0.026 0.000 0.242 102 A C -0.066 177.771 177.584 0.423 0.000 1.069 102 A CA 0.066 52.238 52.037 0.224 0.000 0.763 102 A CB 0.308 19.521 19.000 0.356 0.000 1.001 102 A HN 0.716 nan 8.150 nan 0.000 0.498 103 R N 0.543 121.229 120.500 0.311 0.000 2.774 103 R HA 0.631 4.987 4.340 0.026 0.000 0.272 103 R C -1.522 174.851 176.300 0.122 0.000 1.000 103 R CA -0.660 55.631 56.100 0.318 0.000 0.906 103 R CB 2.003 32.413 30.300 0.184 0.000 1.227 103 R HN 0.690 nan 8.270 nan 0.000 0.468 104 I N 2.354 123.003 120.570 0.131 0.000 2.448 104 I HA 0.301 4.486 4.170 0.026 0.000 0.281 104 I C -0.870 175.420 176.117 0.289 0.000 1.027 104 I CA -0.873 60.493 61.300 0.111 0.000 1.111 104 I CB 1.582 39.525 38.000 -0.094 0.000 1.236 104 I HN 0.292 nan 8.210 nan 0.000 0.452 105 N N 5.258 124.091 118.700 0.221 0.000 2.414 105 N HA 0.376 5.132 4.740 0.026 0.000 0.256 105 N C -0.168 175.486 175.510 0.240 0.000 1.029 105 N CA -0.161 53.021 53.050 0.220 0.000 0.948 105 N CB 1.863 40.435 38.487 0.141 0.000 1.102 105 N HN 0.663 nan 8.380 nan 0.000 0.496 106 T N -0.843 113.897 114.554 0.310 0.000 2.916 106 T HA 0.510 4.876 4.350 0.026 0.000 0.292 106 T C -0.482 174.367 174.700 0.247 0.000 1.064 106 T CA -0.859 61.421 62.100 0.300 0.000 1.011 106 T CB 2.128 71.267 68.868 0.452 0.000 1.152 106 T HN 0.282 nan 8.240 nan 0.000 0.510 107 Q N 0.936 120.817 119.800 0.136 0.000 2.365 107 Q HA 0.573 4.929 4.340 0.026 0.000 0.269 107 Q C -1.162 174.815 176.000 -0.038 0.000 1.061 107 Q CA -0.971 54.816 55.803 -0.027 0.000 0.816 107 Q CB 2.348 31.044 28.738 -0.070 0.000 1.325 107 Q HN 0.826 nan 8.270 nan 0.000 0.446 108 W N 2.227 123.411 121.300 -0.194 0.000 2.962 108 W HA 0.729 5.401 4.660 0.020 0.000 0.341 108 W C -2.031 174.287 176.519 -0.335 0.000 1.155 108 W CA -1.052 56.027 57.345 -0.444 0.000 1.165 108 W CB 0.751 29.666 29.460 -0.909 0.000 1.435 108 W HN 0.421 nan 8.180 nan 0.000 0.546 109 L N 3.665 124.920 121.223 0.053 0.000 2.376 109 L HA 0.414 4.769 4.340 0.026 0.000 0.275 109 L C -0.934 175.966 176.870 0.050 0.000 0.987 109 L CA -0.981 53.886 54.840 0.044 0.000 0.828 109 L CB 1.852 43.881 42.059 -0.049 0.000 1.249 109 L HN 0.296 nan 8.230 nan 0.000 0.409 110 L N 3.251 124.558 121.223 0.140 0.000 2.294 110 L HA 0.591 4.946 4.340 0.026 0.000 0.283 110 L C -0.456 176.420 176.870 0.010 0.000 1.015 110 L CA 0.329 55.182 54.840 0.022 0.000 0.831 110 L CB 1.611 43.662 42.059 -0.013 0.000 1.217 110 L HN 0.461 nan 8.230 nan 0.000 0.420 111 T N 3.212 117.763 114.554 -0.005 0.000 2.797 111 T HA 0.559 4.925 4.350 0.026 0.000 0.279 111 T C -0.146 174.556 174.700 0.003 0.000 0.991 111 T CA -0.428 61.665 62.100 -0.011 0.000 0.979 111 T CB 1.176 70.035 68.868 -0.016 0.000 0.943 111 T HN 0.647 nan 8.240 nan 0.000 0.444 112 S N 1.593 117.286 115.700 -0.012 0.000 2.578 112 S HA 0.617 5.103 4.470 0.026 0.000 0.283 112 S C 0.779 175.381 174.600 0.003 0.000 1.195 112 S CA -0.925 57.278 58.200 0.006 0.000 1.050 112 S CB 1.324 64.513 63.200 -0.018 0.000 1.012 112 S HN 0.898 nan 8.310 nan 0.000 0.511 113 G N 1.941 110.759 108.800 0.030 0.000 2.361 113 G HA2 0.457 4.432 3.960 0.026 0.000 0.260 113 G HA3 0.457 4.432 3.960 0.026 0.000 0.260 113 G C 0.114 175.001 174.900 -0.022 0.000 1.261 113 G CA -0.234 44.868 45.100 0.003 0.000 0.897 113 G HN 0.715 nan 8.290 nan 0.000 0.499 114 T N -0.780 113.755 114.554 -0.032 0.000 2.864 114 T HA 0.742 5.108 4.350 0.026 0.000 0.289 114 T C 0.644 175.326 174.700 -0.031 0.000 1.082 114 T CA -0.071 62.005 62.100 -0.041 0.000 1.009 114 T CB 1.455 70.286 68.868 -0.061 0.000 1.234 114 T HN 0.763 nan 8.240 nan 0.000 0.526 115 T N -0.614 113.925 114.554 -0.025 0.000 2.698 115 T HA 0.311 4.676 4.350 0.026 0.000 0.295 115 T C 1.057 175.760 174.700 0.005 0.000 1.007 115 T CA -0.496 61.599 62.100 -0.009 0.000 0.980 115 T CB 0.258 69.124 68.868 -0.003 0.000 1.036 115 T HN 0.719 nan 8.240 nan 0.000 0.526 116 E N 0.109 120.321 120.200 0.019 0.000 2.285 116 E HA 0.026 4.391 4.350 0.026 0.000 0.194 116 E C 2.292 178.934 176.600 0.071 0.000 0.997 116 E CA 0.776 57.198 56.400 0.037 0.000 0.845 116 E CB -0.296 29.422 29.700 0.030 0.000 0.782 116 E HN 0.766 nan 8.360 nan 0.000 0.491 117 A N 1.851 124.714 122.820 0.072 0.000 2.014 117 A HA -0.083 4.252 4.320 0.026 0.000 0.218 117 A C 1.673 179.361 177.584 0.173 0.000 1.163 117 A CA 0.904 53.011 52.037 0.116 0.000 0.652 117 A CB 0.014 19.062 19.000 0.081 0.000 0.808 117 A HN 0.062 nan 8.150 nan 0.000 0.449 118 N N -0.776 117.961 118.700 0.061 0.000 2.184 118 N HA 0.239 4.994 4.740 0.026 0.000 0.206 118 N C 1.378 176.777 175.510 -0.184 0.000 1.151 118 N CA 0.743 53.746 53.050 -0.079 0.000 0.878 118 N CB 0.264 38.696 38.487 -0.092 0.000 1.014 118 N HN 0.374 nan 8.380 nan 0.000 0.512 119 A N 1.395 124.193 122.820 -0.036 0.000 1.978 119 A HA -0.138 4.198 4.320 0.026 0.000 0.220 119 A C 1.911 179.480 177.584 -0.025 0.000 1.170 119 A CA 1.002 53.024 52.037 -0.025 0.000 0.636 119 A CB -0.962 18.060 19.000 0.037 0.000 0.810 119 A HN 0.634 nan 8.150 nan 0.000 0.448 120 W N 0.938 122.234 121.300 -0.006 0.000 2.392 120 W HA -0.059 4.616 4.660 0.026 0.000 0.279 120 W C 0.249 176.763 176.519 -0.008 0.000 1.225 120 W CA 1.304 58.644 57.345 -0.008 0.000 1.233 120 W CB -0.335 29.120 29.460 -0.008 0.000 1.122 120 W HN 0.393 nan 8.180 nan 0.000 0.561 121 K N 1.256 121.106 120.400 -0.917 0.000 3.167 121 K HA 0.215 4.550 4.320 0.026 0.000 0.208 121 K C 0.557 176.894 176.600 -0.439 0.000 1.159 121 K CA 0.222 56.007 56.287 -0.838 0.000 1.018 121 K CB -0.287 31.426 32.500 -1.312 0.000 0.927 121 K HN 0.046 nan 8.250 nan 0.000 0.476 122 S N -1.339 114.204 115.700 -0.262 0.000 2.524 122 S HA 0.094 4.579 4.470 0.026 0.000 0.216 122 S C 0.226 174.765 174.600 -0.101 0.000 0.987 122 S CA -0.179 57.929 58.200 -0.154 0.000 0.909 122 S CB -0.205 62.936 63.200 -0.098 0.000 0.781 122 S HN 0.224 nan 8.310 nan 0.000 0.521 123 T N 2.629 117.127 114.554 -0.094 0.000 2.812 123 T HA 0.601 4.967 4.350 0.026 0.000 0.282 123 T C -0.631 174.042 174.700 -0.044 0.000 0.990 123 T CA -0.605 61.465 62.100 -0.051 0.000 0.960 123 T CB 1.598 70.443 68.868 -0.038 0.000 0.948 123 T HN 0.175 nan 8.240 nan 0.000 0.438 124 L N 2.700 123.925 121.223 0.003 0.000 2.360 124 L HA 0.800 5.155 4.340 0.026 0.000 0.271 124 L C -0.181 176.679 176.870 -0.016 0.000 1.057 124 L CA -1.022 53.837 54.840 0.032 0.000 0.803 124 L CB 1.571 43.717 42.059 0.145 0.000 1.207 124 L HN 0.345 nan 8.230 nan 0.000 0.445 125 V N 1.365 121.150 119.914 -0.215 0.000 2.735 125 V HA 0.973 5.108 4.120 0.026 0.000 0.310 125 V C -0.195 175.325 176.094 -0.955 0.000 1.061 125 V CA 0.123 62.122 62.300 -0.502 0.000 0.913 125 V CB 1.793 33.438 31.823 -0.296 0.000 1.005 125 V HN 0.868 nan 8.190 nan 0.000 0.428 126 G N 3.938 111.707 108.800 -1.718 0.000 2.619 126 G HA2 0.685 4.660 3.960 0.026 0.000 0.305 126 G HA3 0.685 4.660 3.960 0.026 0.000 0.305 126 G C -1.635 172.505 174.900 -1.268 0.000 1.330 126 G CA -0.276 43.863 45.100 -1.601 0.000 0.789 126 G HN 1.406 nan 8.290 nan 0.000 0.487 127 H N -1.520 117.166 119.070 -0.640 0.000 2.851 127 H HA 0.807 5.375 4.556 0.019 0.000 0.372 127 H C -1.909 173.548 175.328 0.214 0.000 1.158 127 H CA -0.958 54.979 56.048 -0.185 0.000 1.159 127 H CB 2.768 32.466 29.762 -0.106 0.000 1.757 127 H HN 0.300 nan 8.280 nan 0.000 0.546 128 D N 1.435 122.074 120.400 0.399 0.000 2.780 128 D HA 0.348 5.004 4.640 0.026 0.000 0.242 128 D C -0.788 175.648 176.300 0.227 0.000 1.135 128 D CA -0.532 53.653 54.000 0.307 0.000 0.859 128 D CB 2.439 43.505 40.800 0.443 0.000 1.530 128 D HN 0.666 nan 8.370 nan 0.000 0.493 129 T N 1.827 116.419 114.554 0.064 0.000 2.786 129 T HA 0.467 4.833 4.350 0.026 0.000 0.283 129 T C -0.383 174.317 174.700 -0.001 0.000 0.992 129 T CA -0.442 61.733 62.100 0.126 0.000 0.954 129 T CB 0.213 69.171 68.868 0.151 0.000 0.934 129 T HN 0.059 nan 8.240 nan 0.000 0.440 130 F N 2.736 122.834 119.950 0.246 0.000 2.420 130 F HA 0.594 5.140 4.527 0.032 0.000 0.342 130 F C 1.223 177.307 175.800 0.473 0.000 1.113 130 F CA -0.556 57.636 58.000 0.320 0.000 1.059 130 F CB 1.681 40.800 39.000 0.198 0.000 1.128 130 F HN 0.562 nan 8.300 nan 0.000 0.475 131 T N -1.160 113.821 114.554 0.711 0.000 2.887 131 T HA 0.416 4.782 4.350 0.026 0.000 0.292 131 T C 0.158 175.199 174.700 0.568 0.000 1.087 131 T CA -1.034 61.450 62.100 0.640 0.000 1.009 131 T CB 1.944 71.023 68.868 0.351 0.000 1.203 131 T HN 0.564 nan 8.240 nan 0.000 0.518 132 K N 0.350 120.878 120.400 0.214 0.000 2.417 132 K HA 0.369 4.705 4.320 0.026 0.000 0.196 132 K C 0.196 176.904 176.600 0.179 0.000 1.023 132 K CA -0.126 56.149 56.287 -0.019 0.000 1.122 132 K CB 0.124 32.402 32.500 -0.370 0.000 0.850 132 K HN 0.389 nan 8.250 nan 0.000 0.521 133 V N 0.000 120.040 119.914 0.209 0.000 2.409 133 V HA 0.000 4.135 4.120 0.026 0.000 0.244 133 V CA 0.000 62.325 62.300 0.042 0.000 1.235 133 V CB 0.000 31.837 31.823 0.023 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556