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 1srj_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 0.000 177.532 177.584 -0.087 0.000 1.274 15 A CA 0.000 51.990 52.037 -0.077 0.000 0.836 15 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 16 G N 0.627 109.380 108.800 -0.079 0.000 2.421 16 G HA2 -0.055 3.920 3.960 0.025 0.000 0.216 16 G HA3 -0.055 3.920 3.960 0.025 0.000 0.216 16 G C 1.425 176.234 174.900 -0.151 0.000 1.171 16 G CA 1.542 46.626 45.100 -0.025 0.000 0.775 16 G HN 0.501 nan 8.290 nan 0.000 0.543 17 I N 0.847 121.141 120.570 -0.461 0.000 2.406 17 I HA -0.035 4.150 4.170 0.025 0.000 0.249 17 I C 0.984 177.022 176.117 -0.131 0.000 1.122 17 I CA 0.330 61.367 61.300 -0.438 0.000 1.431 17 I CB -0.602 36.940 38.000 -0.764 0.000 1.087 17 I HN -0.043 nan 8.210 nan 0.000 0.424 18 T N 2.009 116.434 114.554 -0.215 0.000 2.902 18 T HA 0.406 4.771 4.350 0.025 0.000 0.301 18 T C 0.306 174.916 174.700 -0.151 0.000 1.012 18 T CA 0.692 62.677 62.100 -0.192 0.000 1.151 18 T CB 0.639 69.401 68.868 -0.177 0.000 0.946 18 T HN 0.666 nan 8.240 nan 0.000 0.542 19 G N 2.329 111.010 108.800 -0.199 0.000 2.352 19 G HA2 0.325 4.300 3.960 0.025 0.000 0.283 19 G HA3 0.325 4.300 3.960 0.025 0.000 0.283 19 G C -1.058 173.626 174.900 -0.359 0.000 1.308 19 G CA -0.957 43.967 45.100 -0.293 0.000 0.892 19 G HN 0.646 nan 8.290 nan 0.000 0.504 20 T N 0.788 115.061 114.554 -0.468 0.000 2.771 20 T HA 0.633 4.998 4.350 0.025 0.000 0.281 20 T C -1.067 173.259 174.700 -0.623 0.000 0.982 20 T CA 0.138 61.967 62.100 -0.452 0.000 0.978 20 T CB 0.808 69.471 68.868 -0.342 0.000 0.930 20 T HN 0.456 nan 8.240 nan 0.000 0.447 21 W N 1.688 122.696 121.300 -0.487 0.000 2.902 21 W HA 0.698 5.368 4.660 0.016 0.000 0.346 21 W C -1.195 175.089 176.519 -0.391 0.000 1.139 21 W CA -0.945 56.254 57.345 -0.242 0.000 1.139 21 W CB 1.168 30.686 29.460 0.096 0.000 1.439 21 W HN 0.529 nan 8.180 nan 0.000 0.558 22 Y N 1.575 122.236 120.300 0.601 0.000 2.492 22 Y HA 0.289 4.854 4.550 0.024 0.000 0.346 22 Y C 0.355 176.430 175.900 0.291 0.000 0.997 22 Y CA -1.369 56.963 58.100 0.387 0.000 1.025 22 Y CB 1.352 39.924 38.460 0.187 0.000 1.263 22 Y HN 0.418 nan 8.280 nan 0.000 0.454 23 N N 0.762 119.567 118.700 0.175 0.000 2.538 23 N HA 0.077 4.832 4.740 0.025 0.000 0.292 23 N C 0.866 176.370 175.510 -0.010 0.000 1.262 23 N CA -0.627 52.263 53.050 -0.267 0.000 0.976 23 N CB 0.409 38.500 38.487 -0.660 0.000 1.161 23 N HN 0.646 nan 8.380 nan 0.000 0.598 24 Q N -0.266 119.510 119.800 -0.040 0.000 2.291 24 Q HA -0.051 4.304 4.340 0.025 0.000 0.206 24 Q C 1.378 177.399 176.000 0.036 0.000 0.976 24 Q CA 1.390 57.205 55.803 0.020 0.000 0.875 24 Q CB -0.746 28.006 28.738 0.024 0.000 0.927 24 Q HN 0.743 nan 8.270 nan 0.000 0.450 25 L N -0.466 120.784 121.223 0.045 0.000 2.418 25 L HA 0.191 4.546 4.340 0.025 0.000 0.218 25 L C 1.338 178.250 176.870 0.069 0.000 1.125 25 L CA 0.632 55.505 54.840 0.056 0.000 0.835 25 L CB -0.210 41.890 42.059 0.068 0.000 0.953 25 L HN 0.491 nan 8.230 nan 0.000 0.454 26 G N -0.724 108.134 108.800 0.097 0.000 2.163 26 G HA2 -0.230 3.745 3.960 0.025 0.000 0.213 26 G HA3 -0.230 3.745 3.960 0.025 0.000 0.213 26 G C 0.294 175.298 174.900 0.174 0.000 0.991 26 G CA 0.102 45.274 45.100 0.120 0.000 0.653 26 G HN 0.244 nan 8.290 nan 0.000 0.518 27 S N 0.471 116.270 115.700 0.164 0.000 2.584 27 S HA 0.561 5.046 4.470 0.025 0.000 0.270 27 S C 0.481 175.132 174.600 0.085 0.000 1.346 27 S CA 0.716 58.974 58.200 0.097 0.000 1.018 27 S CB 1.132 64.403 63.200 0.119 0.000 0.899 27 S HN 0.442 nan 8.310 nan 0.000 0.542 28 T N 2.977 117.473 114.554 -0.097 0.000 2.792 28 T HA 0.441 4.806 4.350 0.025 0.000 0.280 28 T C -1.075 173.466 174.700 -0.266 0.000 0.990 28 T CA -0.296 61.721 62.100 -0.138 0.000 0.960 28 T CB 0.394 69.231 68.868 -0.052 0.000 0.939 28 T HN 0.414 nan 8.240 nan 0.000 0.439 29 F N 5.205 124.930 119.950 -0.374 0.000 2.375 29 F HA 0.617 5.158 4.527 0.023 0.000 0.361 29 F C -1.093 174.545 175.800 -0.271 0.000 1.117 29 F CA -1.960 55.816 58.000 -0.373 0.000 1.037 29 F CB 0.299 39.018 39.000 -0.468 0.000 1.192 29 F HN 0.432 nan 8.300 nan 0.000 0.452 30 I N 7.957 128.301 120.570 -0.377 0.000 2.328 30 I HA 0.464 4.649 4.170 0.025 0.000 0.287 30 I C -0.791 174.998 176.117 -0.546 0.000 1.012 30 I CA -0.960 60.097 61.300 -0.405 0.000 1.195 30 I CB 1.133 38.995 38.000 -0.231 0.000 1.350 30 I HN 0.398 nan 8.210 nan 0.000 0.464 31 V N 1.653 121.170 119.914 -0.662 0.000 2.914 31 V HA 0.659 4.794 4.120 0.025 0.000 0.314 31 V C -0.234 175.624 176.094 -0.393 0.000 1.084 31 V CA -0.499 61.423 62.300 -0.630 0.000 0.963 31 V CB 1.874 33.086 31.823 -1.019 0.000 1.025 31 V HN 0.607 nan 8.190 nan 0.000 0.432 32 T N 2.608 116.979 114.554 -0.305 0.000 2.809 32 T HA 0.749 5.114 4.350 0.025 0.000 0.284 32 T C -0.097 174.480 174.700 -0.204 0.000 0.992 32 T CA 0.004 61.975 62.100 -0.215 0.000 0.957 32 T CB 1.337 70.120 68.868 -0.142 0.000 0.942 32 T HN 1.295 nan 8.240 nan 0.000 0.439 33 A N 2.916 125.602 122.820 -0.223 0.000 2.260 33 A HA 0.763 5.098 4.320 0.025 0.000 0.314 33 A C 0.733 178.316 177.584 -0.002 0.000 1.257 33 A CA -0.620 51.287 52.037 -0.217 0.000 0.871 33 A CB 0.424 19.075 19.000 -0.583 0.000 1.166 33 A HN 0.908 nan 8.150 nan 0.000 0.522 34 G N 0.427 109.312 108.800 0.141 0.000 2.476 34 G HA2 0.481 4.456 3.960 0.025 0.000 0.269 34 G HA3 0.481 4.456 3.960 0.025 0.000 0.269 34 G C 1.045 176.052 174.900 0.179 0.000 1.195 34 G CA 0.139 45.311 45.100 0.121 0.000 0.843 34 G HN 1.290 nan 8.290 nan 0.000 0.545 35 A N 1.028 123.900 122.820 0.086 0.000 1.940 35 A HA -0.103 4.232 4.320 0.025 0.000 0.219 35 A C 1.994 179.581 177.584 0.004 0.000 1.176 35 A CA 2.154 54.228 52.037 0.062 0.000 0.631 35 A CB -0.311 18.705 19.000 0.027 0.000 0.814 35 A HN 0.685 nan 8.150 nan 0.000 0.446 36 D N -2.064 118.327 120.400 -0.015 0.000 2.348 36 D HA 0.193 4.848 4.640 0.025 0.000 0.216 36 D C 1.222 177.436 176.300 -0.144 0.000 0.970 36 D CA 1.257 55.221 54.000 -0.060 0.000 0.889 36 D CB -0.524 40.262 40.800 -0.024 0.000 0.912 36 D HN 0.897 nan 8.370 nan 0.000 0.524 37 G N -0.584 108.078 108.800 -0.230 0.000 2.192 37 G HA2 -0.014 3.961 3.960 0.025 0.000 0.193 37 G HA3 -0.014 3.961 3.960 0.025 0.000 0.193 37 G C 0.348 175.218 174.900 -0.050 0.000 0.999 37 G CA 0.085 44.899 45.100 -0.478 0.000 0.659 37 G HN 0.753 nan 8.290 nan 0.000 0.503 38 A N 0.208 123.094 122.820 0.110 0.000 2.316 38 A HA 0.838 5.173 4.320 0.025 0.000 0.284 38 A C 0.063 177.768 177.584 0.201 0.000 1.115 38 A CA -0.098 52.025 52.037 0.142 0.000 0.812 38 A CB 0.637 19.678 19.000 0.069 0.000 1.064 38 A HN 0.812 nan 8.150 nan 0.000 0.489 39 L N 1.792 123.092 121.223 0.128 0.000 2.362 39 L HA 0.646 5.001 4.340 0.025 0.000 0.275 39 L C 0.055 176.918 176.870 -0.011 0.000 0.998 39 L CA -0.441 54.411 54.840 0.020 0.000 0.820 39 L CB 2.332 44.406 42.059 0.026 0.000 1.270 39 L HN 0.929 nan 8.230 nan 0.000 0.415 40 T N -0.665 113.843 114.554 -0.077 0.000 2.903 40 T HA 0.947 5.312 4.350 0.025 0.000 0.299 40 T C -0.243 174.380 174.700 -0.129 0.000 1.093 40 T CA -0.291 61.769 62.100 -0.067 0.000 1.002 40 T CB 2.627 71.470 68.868 -0.042 0.000 1.127 40 T HN 0.948 nan 8.240 nan 0.000 0.488 41 G N 0.035 108.781 108.800 -0.090 0.000 2.367 41 G HA2 0.484 4.459 3.960 0.025 0.000 0.272 41 G HA3 0.484 4.459 3.960 0.025 0.000 0.272 41 G C -1.238 173.637 174.900 -0.042 0.000 1.271 41 G CA -0.097 44.929 45.100 -0.123 0.000 0.893 41 G HN 0.967 nan 8.290 nan 0.000 0.485 42 T N -0.845 113.687 114.554 -0.038 0.000 2.903 42 T HA 0.643 5.008 4.350 0.025 0.000 0.299 42 T C -2.126 172.660 174.700 0.143 0.000 1.093 42 T CA -0.304 61.836 62.100 0.067 0.000 1.002 42 T CB 1.568 70.453 68.868 0.027 0.000 1.127 42 T HN 0.794 nan 8.240 nan 0.000 0.488 43 Y N 2.147 122.525 120.300 0.131 0.000 2.346 43 Y HA 0.543 5.107 4.550 0.024 0.000 0.332 43 Y C -0.456 175.638 175.900 0.324 0.000 0.985 43 Y CA -0.752 57.475 58.100 0.213 0.000 1.112 43 Y CB 1.404 39.981 38.460 0.195 0.000 1.170 43 Y HN 0.619 nan 8.280 nan 0.000 0.447 44 E N 4.677 124.903 120.200 0.043 0.000 2.145 44 E HA 0.327 4.692 4.350 0.025 0.000 0.262 44 E C -1.110 175.592 176.600 0.169 0.000 0.883 44 E CA -0.484 56.032 56.400 0.193 0.000 0.748 44 E CB 1.120 30.875 29.700 0.092 0.000 1.140 44 E HN 0.574 nan 8.360 nan 0.000 0.417 45 S N 2.849 118.807 115.700 0.429 0.000 2.580 45 S HA 0.401 4.886 4.470 0.025 0.000 0.274 45 S C 0.515 175.228 174.600 0.188 0.000 1.329 45 S CA 0.293 58.714 58.200 0.369 0.000 1.036 45 S CB 1.239 64.655 63.200 0.360 0.000 0.919 45 S HN 0.634 nan 8.310 nan 0.000 0.515 46 A N 3.511 126.412 122.820 0.135 0.000 2.431 46 A HA 0.533 4.868 4.320 0.025 0.000 0.239 46 A C 0.437 178.043 177.584 0.037 0.000 1.230 46 A CA 0.326 52.410 52.037 0.079 0.000 0.928 46 A CB -0.283 18.765 19.000 0.079 0.000 1.006 46 A HN 1.291 nan 8.150 nan 0.000 0.520 47 V N -6.502 113.418 119.914 0.010 0.000 3.103 47 V HA 0.894 5.029 4.120 0.025 0.000 0.311 47 V C 1.001 176.999 176.094 -0.160 0.000 1.322 47 V CA 0.054 62.318 62.300 -0.060 0.000 1.063 47 V CB 0.793 32.578 31.823 -0.062 0.000 1.090 47 V HN 1.696 nan 8.190 nan 0.000 0.462 48 G N 1.389 110.084 108.800 -0.175 0.000 5.452 48 G HA2 -0.170 3.805 3.960 0.025 0.000 0.310 48 G HA3 -0.170 3.805 3.960 0.025 0.000 0.310 48 G C 0.008 174.820 174.900 -0.147 0.000 1.392 48 G CA 1.282 46.239 45.100 -0.238 0.000 0.942 48 G HN 2.730 nan 8.290 nan 0.000 0.776 49 N N -0.827 117.792 118.700 -0.136 0.000 5.713 49 N HA 0.696 5.451 4.740 0.025 0.000 0.140 49 N C -0.547 174.959 175.510 -0.007 0.000 1.113 49 N CA 1.040 54.056 53.050 -0.057 0.000 1.054 49 N CB -0.020 38.437 38.487 -0.050 0.000 1.549 49 N HN 2.016 nan 8.380 nan 0.000 1.085 50 A N 1.214 124.056 122.820 0.035 0.000 2.791 50 A HA 0.907 5.242 4.320 0.025 0.000 0.309 50 A C -0.557 177.067 177.584 0.067 0.000 1.200 50 A CA 0.040 52.148 52.037 0.118 0.000 0.635 50 A CB 0.886 20.055 19.000 0.283 0.000 1.393 50 A HN 0.820 nan 8.150 nan 0.000 0.557 51 E N -1.357 118.884 120.200 0.069 0.000 1.728 51 E HA 0.049 4.414 4.350 0.025 0.000 0.184 51 E C -0.025 176.561 176.600 -0.024 0.000 0.835 51 E CA 0.698 57.100 56.400 0.005 0.000 1.178 51 E CB -1.045 28.621 29.700 -0.057 0.000 3.283 51 E HN 1.179 nan 8.360 nan 0.000 0.662 52 S N 1.317 117.015 115.700 -0.004 0.000 2.689 52 S HA 0.731 5.216 4.470 0.025 0.000 0.306 52 S C 0.146 174.719 174.600 -0.045 0.000 1.104 52 S CA -0.791 57.355 58.200 -0.091 0.000 0.973 52 S CB 2.386 65.452 63.200 -0.223 0.000 1.121 52 S HN 0.394 nan 8.310 nan 0.000 0.523 53 R N 0.215 120.640 120.500 -0.124 0.000 2.536 53 R HA 0.606 4.961 4.340 0.025 0.000 0.279 53 R C -1.567 174.585 176.300 -0.246 0.000 1.001 53 R CA -0.591 55.499 56.100 -0.016 0.000 1.027 53 R CB 0.334 30.675 30.300 0.068 0.000 1.096 53 R HN 0.721 nan 8.270 nan 0.000 0.502 54 Y N -0.222 120.200 120.300 0.203 0.000 2.553 54 Y HA 0.342 4.907 4.550 0.024 0.000 0.347 54 Y C -0.075 175.879 175.900 0.091 0.000 1.019 54 Y CA -1.199 56.986 58.100 0.141 0.000 1.032 54 Y CB 2.010 40.539 38.460 0.115 0.000 1.284 54 Y HN 0.258 nan 8.280 nan 0.000 0.466 55 V N 3.796 123.828 119.914 0.197 0.000 2.775 55 V HA 0.376 4.511 4.120 0.025 0.000 0.299 55 V C -0.323 175.828 176.094 0.096 0.000 1.062 55 V CA -0.303 62.063 62.300 0.110 0.000 1.063 55 V CB 0.950 32.816 31.823 0.071 0.000 0.994 55 V HN 0.590 nan 8.190 nan 0.000 0.483 56 L N 2.467 123.740 121.223 0.084 0.000 2.371 56 L HA 0.987 5.342 4.340 0.025 0.000 0.262 56 L C -0.573 176.346 176.870 0.082 0.000 1.006 56 L CA -0.207 54.695 54.840 0.104 0.000 0.818 56 L CB 2.314 44.455 42.059 0.136 0.000 1.354 56 L HN 0.543 nan 8.230 nan 0.000 0.415 57 T N 0.424 115.054 114.554 0.127 0.000 2.916 57 T HA 0.913 5.278 4.350 0.025 0.000 0.305 57 T C -0.524 174.287 174.700 0.185 0.000 1.119 57 T CA 0.161 62.326 62.100 0.109 0.000 1.008 57 T CB 1.447 70.358 68.868 0.072 0.000 1.129 57 T HN 1.368 nan 8.240 nan 0.000 0.480 58 G N 2.638 111.539 108.800 0.169 0.000 2.634 58 G HA2 0.715 4.690 3.960 0.025 0.000 0.309 58 G HA3 0.715 4.690 3.960 0.025 0.000 0.309 58 G C -1.981 173.026 174.900 0.178 0.000 1.299 58 G CA -0.782 44.452 45.100 0.223 0.000 0.798 58 G HN 0.702 nan 8.290 nan 0.000 0.490 59 R N -1.140 119.483 120.500 0.204 0.000 2.808 59 R HA 0.641 4.996 4.340 0.025 0.000 0.272 59 R C -1.619 174.844 176.300 0.272 0.000 0.995 59 R CA -0.713 55.496 56.100 0.183 0.000 0.917 59 R CB 1.667 32.025 30.300 0.096 0.000 1.217 59 R HN 0.927 nan 8.270 nan 0.000 0.471 60 Y N -2.216 118.115 120.300 0.052 0.000 2.597 60 Y HA 0.422 4.988 4.550 0.026 0.000 0.340 60 Y C -1.061 174.863 175.900 0.039 0.000 1.097 60 Y CA -1.477 56.653 58.100 0.051 0.000 1.037 60 Y CB 1.258 39.734 38.460 0.028 0.000 1.305 60 Y HN 0.441 nan 8.280 nan 0.000 0.463 61 D N 1.554 121.975 120.400 0.036 0.000 2.338 61 D HA 0.150 4.805 4.640 0.025 0.000 0.255 61 D C 0.611 176.798 176.300 -0.189 0.000 1.237 61 D CA 0.409 54.359 54.000 -0.082 0.000 0.883 61 D CB 1.044 41.873 40.800 0.048 0.000 1.087 61 D HN 0.680 nan 8.370 nan 0.000 0.485 62 S N 2.280 117.726 115.700 -0.423 0.000 2.603 62 S HA 0.240 4.725 4.470 0.025 0.000 0.220 62 S C 0.803 175.362 174.600 -0.069 0.000 0.967 62 S CA -0.147 57.848 58.200 -0.341 0.000 0.920 62 S CB 0.285 63.201 63.200 -0.474 0.000 0.773 62 S HN 0.469 nan 8.310 nan 0.000 0.529 63 A N 2.507 125.305 122.820 -0.037 0.000 3.370 63 A HA 0.559 4.894 4.320 0.025 0.000 0.295 63 A C -2.577 175.026 177.584 0.031 0.000 1.030 63 A CA -1.252 50.790 52.037 0.008 0.000 0.883 63 A CB 0.360 19.353 19.000 -0.012 0.000 1.191 63 A HN 0.356 nan 8.150 nan 0.000 0.507 64 P HA 0.411 nan 4.420 nan 0.000 0.271 64 P C 0.490 177.827 177.300 0.061 0.000 1.233 64 P CA 0.108 63.255 63.100 0.078 0.000 0.789 64 P CB 0.853 32.628 31.700 0.124 0.000 0.951 70 G N 1.218 110.046 108.800 0.046 0.000 2.634 70 G HA2 0.488 4.463 3.960 0.025 0.000 0.255 70 G HA3 0.488 4.463 3.960 0.025 0.000 0.255 70 G C -0.632 174.337 174.900 0.116 0.000 1.205 70 G CA 0.100 45.235 45.100 0.058 0.000 0.884 70 G HN 0.295 nan 8.290 nan 0.000 0.549 71 T N 0.793 115.459 114.554 0.187 0.000 2.756 71 T HA 0.553 4.918 4.350 0.025 0.000 0.290 71 T C 0.571 175.402 174.700 0.219 0.000 0.985 71 T CA -0.016 62.226 62.100 0.236 0.000 0.955 71 T CB 1.197 70.287 68.868 0.370 0.000 0.930 71 T HN 0.821 nan 8.240 nan 0.000 0.451 72 A N 4.542 127.467 122.820 0.174 0.000 2.425 72 A HA 0.758 5.093 4.320 0.025 0.000 0.249 72 A C 0.119 177.822 177.584 0.199 0.000 1.084 72 A CA -0.416 51.716 52.037 0.157 0.000 0.781 72 A CB -0.075 18.991 19.000 0.111 0.000 1.019 72 A HN 0.960 nan 8.150 nan 0.000 0.490 73 L N -0.970 120.372 121.223 0.199 0.000 2.801 73 L HA 1.019 5.374 4.340 0.025 0.000 0.264 73 L C -0.293 176.714 176.870 0.227 0.000 1.086 73 L CA -0.550 54.438 54.840 0.246 0.000 0.920 73 L CB 1.491 43.717 42.059 0.279 0.000 1.529 73 L HN 1.266 nan 8.230 nan 0.000 0.399 74 G N -0.667 108.306 108.800 0.288 0.000 2.579 74 G HA2 0.593 4.568 3.960 0.025 0.000 0.292 74 G HA3 0.593 4.568 3.960 0.025 0.000 0.292 74 G C -2.602 172.535 174.900 0.394 0.000 1.484 74 G CA -0.092 45.142 45.100 0.224 0.000 0.813 74 G HN 1.403 nan 8.290 nan 0.000 0.515 75 W N -0.521 120.835 121.300 0.093 0.000 3.066 75 W HA 0.784 5.457 4.660 0.021 0.000 0.330 75 W C -1.152 175.453 176.519 0.143 0.000 1.253 75 W CA -1.162 56.225 57.345 0.071 0.000 1.187 75 W CB 0.980 30.442 29.460 0.004 0.000 1.434 75 W HN 0.627 nan 8.180 nan 0.000 0.572 76 T N 1.829 116.531 114.554 0.245 0.000 2.893 76 T HA 0.659 5.024 4.350 0.025 0.000 0.291 76 T C -1.467 173.292 174.700 0.099 0.000 1.028 76 T CA -0.682 61.472 62.100 0.091 0.000 0.995 76 T CB 1.937 70.816 68.868 0.018 0.000 1.051 76 T HN 0.457 nan 8.240 nan 0.000 0.470 77 V N 1.970 121.827 119.914 -0.096 0.000 2.483 77 V HA 0.732 4.867 4.120 0.025 0.000 0.297 77 V C -0.187 175.517 176.094 -0.650 0.000 1.027 77 V CA -0.937 61.132 62.300 -0.386 0.000 0.855 77 V CB 1.580 32.976 31.823 -0.712 0.000 0.995 77 V HN 1.114 nan 8.190 nan 0.000 0.424 78 A N 4.124 126.684 122.820 -0.434 0.000 2.274 78 A HA 0.592 4.927 4.320 0.025 0.000 0.309 78 A C -0.604 176.755 177.584 -0.375 0.000 1.226 78 A CA -0.464 51.375 52.037 -0.330 0.000 0.853 78 A CB 0.273 19.212 19.000 -0.101 0.000 1.146 78 A HN 0.931 nan 8.150 nan 0.000 0.518 79 W N 2.632 123.845 121.300 -0.145 0.000 1.395 79 W HA 0.421 5.095 4.660 0.023 0.000 0.451 79 W C 0.630 177.158 176.519 0.015 0.000 0.619 79 W CA -0.091 57.080 57.345 -0.291 0.000 2.212 79 W CB 0.057 29.309 29.460 -0.346 0.000 1.537 79 W HN 0.618 nan 8.180 nan 0.000 0.275 80 K N 2.479 123.101 120.400 0.370 0.000 2.535 80 K HA 0.341 4.676 4.320 0.025 0.000 0.250 80 K C -0.655 176.158 176.600 0.355 0.000 0.948 80 K CA -0.514 55.968 56.287 0.326 0.000 0.796 80 K CB 0.851 33.442 32.500 0.152 0.000 1.216 80 K HN 0.091 nan 8.250 nan 0.000 0.432 81 N N 1.459 120.309 118.700 0.249 0.000 3.439 81 N HA 0.280 5.035 4.740 0.025 0.000 0.343 81 N C -0.147 175.368 175.510 0.008 0.000 1.597 81 N CA -0.729 52.362 53.050 0.069 0.000 0.733 81 N CB 0.029 38.430 38.487 -0.144 0.000 1.973 81 N HN 0.581 nan 8.380 nan 0.000 0.646 82 N N -1.651 116.985 118.700 -0.105 0.000 2.381 82 N HA -0.033 4.722 4.740 0.025 0.000 0.182 82 N C 0.385 175.643 175.510 -0.420 0.000 1.025 82 N CA 1.082 53.935 53.050 -0.329 0.000 0.888 82 N CB -0.134 38.019 38.487 -0.556 0.000 0.965 82 N HN 0.399 nan 8.380 nan 0.000 0.438 83 Y N -0.375 119.916 120.300 -0.016 0.000 2.441 83 Y HA 0.302 4.868 4.550 0.026 0.000 0.288 83 Y C 1.083 176.995 175.900 0.021 0.000 1.118 83 Y CA -0.049 58.050 58.100 -0.001 0.000 1.215 83 Y CB 0.464 38.915 38.460 -0.015 0.000 1.118 83 Y HN -0.162 nan 8.280 nan 0.000 0.547 84 R N 0.212 120.831 120.500 0.199 0.000 2.799 84 R HA 0.393 4.748 4.340 0.025 0.000 0.270 84 R C -1.972 174.405 176.300 0.129 0.000 1.010 84 R CA -0.779 55.409 56.100 0.148 0.000 0.916 84 R CB 1.463 31.870 30.300 0.178 0.000 1.228 84 R HN -0.052 nan 8.270 nan 0.000 0.469 85 N N 0.970 119.681 118.700 0.018 0.000 2.571 85 N HA 0.313 5.068 4.740 0.025 0.000 0.286 85 N C -0.860 174.464 175.510 -0.311 0.000 1.138 85 N CA -0.123 52.853 53.050 -0.123 0.000 0.859 85 N CB 2.070 40.427 38.487 -0.217 0.000 1.414 85 N HN 0.668 nan 8.380 nan 0.000 0.529 86 A N 2.026 124.768 122.820 -0.131 0.000 2.218 86 A HA 0.115 4.450 4.320 0.025 0.000 0.209 86 A C 0.093 177.653 177.584 -0.040 0.000 1.168 86 A CA 0.261 52.244 52.037 -0.090 0.000 0.804 86 A CB -0.520 18.467 19.000 -0.022 0.000 0.834 86 A HN 0.798 nan 8.150 nan 0.000 0.482 87 H N 0.274 119.399 119.070 0.091 0.000 2.692 87 H HA -0.147 4.424 4.556 0.025 0.000 0.316 87 H C 0.234 175.596 175.328 0.058 0.000 1.176 87 H CA 0.934 57.019 56.048 0.062 0.000 1.142 87 H CB -2.064 27.719 29.762 0.035 0.000 1.475 87 H HN 0.858 nan 8.280 nan 0.000 0.423 88 S N -1.590 114.214 115.700 0.174 0.000 2.615 88 S HA 0.919 5.404 4.470 0.025 0.000 0.269 88 S C -0.900 173.818 174.600 0.197 0.000 1.161 88 S CA -0.330 57.971 58.200 0.167 0.000 0.817 88 S CB 3.178 66.460 63.200 0.137 0.000 1.131 88 S HN 1.018 nan 8.310 nan 0.000 0.467 89 A N 0.740 123.635 122.820 0.125 0.000 2.574 89 A HA 0.824 5.159 4.320 0.025 0.000 0.297 89 A C -0.695 176.837 177.584 -0.087 0.000 1.062 89 A CA -0.709 51.283 52.037 -0.076 0.000 0.686 89 A CB 1.601 20.544 19.000 -0.094 0.000 1.285 89 A HN 0.930 nan 8.150 nan 0.000 0.403 90 T N 1.832 116.224 114.554 -0.271 0.000 2.863 90 T HA 0.744 5.109 4.350 0.025 0.000 0.285 90 T C -0.215 174.160 174.700 -0.541 0.000 1.009 90 T CA -0.111 61.709 62.100 -0.466 0.000 0.989 90 T CB 1.551 69.946 68.868 -0.788 0.000 1.004 90 T HN 1.122 nan 8.240 nan 0.000 0.455 91 T N 0.111 114.368 114.554 -0.495 0.000 2.824 91 T HA 0.623 4.988 4.350 0.025 0.000 0.282 91 T C -1.064 173.388 174.700 -0.414 0.000 0.993 91 T CA -0.852 61.053 62.100 -0.324 0.000 0.967 91 T CB 1.107 69.880 68.868 -0.158 0.000 0.960 91 T HN 0.567 nan 8.240 nan 0.000 0.441 92 W N 1.762 122.681 121.300 -0.636 0.000 2.529 92 W HA 0.601 5.274 4.660 0.021 0.000 0.321 92 W C 0.022 176.238 176.519 -0.506 0.000 1.047 92 W CA -0.924 56.016 57.345 -0.676 0.000 1.216 92 W CB 2.250 30.873 29.460 -1.394 0.000 1.357 92 W HN 0.712 nan 8.180 nan 0.000 0.489 93 S N 1.808 117.489 115.700 -0.032 0.000 2.594 93 S HA 0.862 5.347 4.470 0.025 0.000 0.296 93 S C -0.173 174.470 174.600 0.072 0.000 1.124 93 S CA -0.035 58.172 58.200 0.012 0.000 1.011 93 S CB 1.344 64.547 63.200 0.005 0.000 1.016 93 S HN 0.760 nan 8.310 nan 0.000 0.485 94 G N 2.670 111.537 108.800 0.111 0.000 2.510 94 G HA2 0.560 4.535 3.960 0.025 0.000 0.277 94 G HA3 0.560 4.535 3.960 0.025 0.000 0.277 94 G C -2.005 172.986 174.900 0.151 0.000 1.223 94 G CA -0.571 44.611 45.100 0.137 0.000 0.887 94 G HN 0.904 nan 8.290 nan 0.000 0.485 95 Q N -1.245 118.650 119.800 0.159 0.000 2.340 95 Q HA 0.602 4.957 4.340 0.025 0.000 0.276 95 Q C -2.034 174.070 176.000 0.173 0.000 1.048 95 Q CA -1.035 54.864 55.803 0.160 0.000 0.832 95 Q CB 2.522 31.331 28.738 0.118 0.000 1.373 95 Q HN 0.774 nan 8.270 nan 0.000 0.409 96 Y N 2.136 122.472 120.300 0.059 0.000 2.313 96 Y HA 0.563 5.129 4.550 0.027 0.000 0.332 96 Y C -1.497 174.446 175.900 0.071 0.000 1.071 96 Y CA -0.538 57.578 58.100 0.027 0.000 1.169 96 Y CB 1.390 39.841 38.460 -0.016 0.000 1.192 96 Y HN 0.501 nan 8.280 nan 0.000 0.487 97 V N 7.564 127.143 119.914 -0.558 0.000 2.380 97 V HA 0.507 4.642 4.120 0.025 0.000 0.286 97 V C 0.542 176.228 176.094 -0.679 0.000 1.015 97 V CA -0.388 61.635 62.300 -0.462 0.000 0.834 97 V CB 0.869 32.601 31.823 -0.151 0.000 1.009 97 V HN 1.080 nan 8.190 nan 0.000 0.428 98 G N 2.553 110.897 108.800 -0.760 0.000 2.563 98 G HA2 0.790 4.765 3.960 0.025 0.000 0.283 98 G HA3 0.790 4.765 3.960 0.025 0.000 0.283 98 G C 0.238 175.082 174.900 -0.094 0.000 1.309 98 G CA 0.213 45.087 45.100 -0.377 0.000 1.022 98 G HN 1.463 nan 8.290 nan 0.000 0.501 99 G N -2.227 106.583 108.800 0.016 0.000 2.316 99 G HA2 0.447 4.422 3.960 0.025 0.000 0.349 99 G HA3 0.447 4.422 3.960 0.025 0.000 0.349 99 G C 0.909 175.835 174.900 0.043 0.000 1.274 99 G CA 0.500 45.616 45.100 0.026 0.000 1.018 99 G HN 1.593 nan 8.290 nan 0.000 0.486 100 A N -0.257 122.583 122.820 0.033 0.000 1.908 100 A HA 0.205 4.540 4.320 0.025 0.000 0.218 100 A C 1.471 179.078 177.584 0.038 0.000 1.181 100 A CA 2.496 54.551 52.037 0.031 0.000 0.627 100 A CB -0.493 18.521 19.000 0.024 0.000 0.818 100 A HN 1.597 nan 8.150 nan 0.000 0.445 101 E N -0.186 120.042 120.200 0.046 0.000 3.170 101 E HA 0.606 4.971 4.350 0.025 0.000 0.212 101 E C -0.157 176.502 176.600 0.098 0.000 1.143 101 E CA -0.359 56.080 56.400 0.065 0.000 1.139 101 E CB 0.273 30.008 29.700 0.059 0.000 1.346 101 E HN 0.389 nan 8.360 nan 0.000 0.432 102 A N 2.890 125.788 122.820 0.129 0.000 2.561 102 A HA 0.263 4.598 4.320 0.025 0.000 0.234 102 A C -0.038 177.782 177.584 0.394 0.000 1.055 102 A CA 0.201 52.372 52.037 0.224 0.000 0.756 102 A CB 0.290 19.510 19.000 0.367 0.000 0.986 102 A HN 0.694 nan 8.150 nan 0.000 0.505 103 R N 0.424 121.124 120.500 0.333 0.000 2.739 103 R HA 0.603 4.958 4.340 0.025 0.000 0.271 103 R C -1.569 174.846 176.300 0.192 0.000 1.010 103 R CA -0.705 55.616 56.100 0.368 0.000 0.897 103 R CB 1.967 32.391 30.300 0.206 0.000 1.236 103 R HN 0.673 nan 8.270 nan 0.000 0.466 104 I N 2.159 122.835 120.570 0.178 0.000 2.411 104 I HA 0.294 4.479 4.170 0.025 0.000 0.284 104 I C -0.784 175.505 176.117 0.286 0.000 1.012 104 I CA -0.824 60.550 61.300 0.122 0.000 1.119 104 I CB 1.570 39.509 38.000 -0.102 0.000 1.261 104 I HN 0.285 nan 8.210 nan 0.000 0.448 105 N N 5.234 124.067 118.700 0.222 0.000 2.422 105 N HA 0.461 5.216 4.740 0.025 0.000 0.266 105 N C -0.230 175.426 175.510 0.243 0.000 1.007 105 N CA -0.156 53.026 53.050 0.221 0.000 0.941 105 N CB 2.018 40.590 38.487 0.142 0.000 1.115 105 N HN 0.673 nan 8.380 nan 0.000 0.492 106 T N -1.022 113.710 114.554 0.298 0.000 2.865 106 T HA 0.508 4.873 4.350 0.025 0.000 0.294 106 T C -0.684 174.154 174.700 0.230 0.000 1.119 106 T CA -0.867 61.404 62.100 0.286 0.000 1.007 106 T CB 2.185 71.323 68.868 0.451 0.000 1.225 106 T HN 0.295 nan 8.240 nan 0.000 0.515 107 Q N 0.586 120.470 119.800 0.140 0.000 2.394 107 Q HA 0.554 4.909 4.340 0.025 0.000 0.273 107 Q C -1.303 174.680 176.000 -0.028 0.000 1.089 107 Q CA -0.967 54.825 55.803 -0.017 0.000 0.812 107 Q CB 2.614 31.317 28.738 -0.059 0.000 1.353 107 Q HN 0.840 nan 8.270 nan 0.000 0.438 108 W N 2.110 123.309 121.300 -0.167 0.000 2.962 108 W HA 0.742 5.414 4.660 0.020 0.000 0.341 108 W C -2.057 174.276 176.519 -0.309 0.000 1.155 108 W CA -1.048 56.062 57.345 -0.393 0.000 1.165 108 W CB 0.786 29.753 29.460 -0.821 0.000 1.435 108 W HN 0.429 nan 8.180 nan 0.000 0.546 109 L N 3.388 124.662 121.223 0.084 0.000 2.381 109 L HA 0.471 4.826 4.340 0.025 0.000 0.274 109 L C -0.972 175.932 176.870 0.056 0.000 0.988 109 L CA -1.003 53.875 54.840 0.063 0.000 0.824 109 L CB 1.912 43.947 42.059 -0.040 0.000 1.263 109 L HN 0.327 nan 8.230 nan 0.000 0.410 110 L N 2.989 124.292 121.223 0.134 0.000 2.319 110 L HA 0.634 4.989 4.340 0.025 0.000 0.281 110 L C -0.568 176.307 176.870 0.008 0.000 1.005 110 L CA 0.356 55.202 54.840 0.009 0.000 0.828 110 L CB 1.839 43.882 42.059 -0.027 0.000 1.227 110 L HN 0.476 nan 8.230 nan 0.000 0.415 111 T N 3.100 117.647 114.554 -0.011 0.000 2.807 111 T HA 0.575 4.940 4.350 0.025 0.000 0.279 111 T C -0.243 174.458 174.700 0.002 0.000 0.993 111 T CA -0.459 61.633 62.100 -0.013 0.000 0.970 111 T CB 1.358 70.214 68.868 -0.020 0.000 0.950 111 T HN 0.632 nan 8.240 nan 0.000 0.441 112 S N 1.343 117.036 115.700 -0.010 0.000 2.608 112 S HA 0.671 5.156 4.470 0.025 0.000 0.291 112 S C 0.736 175.338 174.600 0.003 0.000 1.146 112 S CA -0.868 57.337 58.200 0.008 0.000 1.043 112 S CB 1.332 64.524 63.200 -0.014 0.000 1.037 112 S HN 0.911 nan 8.310 nan 0.000 0.520 113 G N 1.604 110.422 108.800 0.030 0.000 2.406 113 G HA2 0.475 4.450 3.960 0.025 0.000 0.251 113 G HA3 0.475 4.450 3.960 0.025 0.000 0.251 113 G C 0.004 174.891 174.900 -0.023 0.000 1.271 113 G CA -0.178 44.923 45.100 0.002 0.000 0.859 113 G HN 0.731 nan 8.290 nan 0.000 0.540 114 T N -1.353 113.181 114.554 -0.035 0.000 2.841 114 T HA 0.712 5.077 4.350 0.025 0.000 0.296 114 T C 0.392 175.072 174.700 -0.034 0.000 1.166 114 T CA -0.166 61.908 62.100 -0.044 0.000 1.007 114 T CB 1.364 70.193 68.868 -0.065 0.000 1.253 114 T HN 0.848 nan 8.240 nan 0.000 0.511 115 T N -0.757 113.779 114.554 -0.029 0.000 2.788 115 T HA 0.341 4.706 4.350 0.025 0.000 0.287 115 T C 1.095 175.794 174.700 -0.001 0.000 1.007 115 T CA -0.475 61.617 62.100 -0.013 0.000 1.005 115 T CB 0.398 69.262 68.868 -0.006 0.000 1.012 115 T HN 0.724 nan 8.240 nan 0.000 0.530 116 E N 0.533 120.740 120.200 0.012 0.000 2.204 116 E HA -0.088 4.277 4.350 0.025 0.000 0.195 116 E C 2.349 178.984 176.600 0.058 0.000 0.990 116 E CA 0.954 57.372 56.400 0.029 0.000 0.821 116 E CB -0.343 29.374 29.700 0.028 0.000 0.750 116 E HN 0.799 nan 8.360 nan 0.000 0.477 117 A N 1.453 124.309 122.820 0.060 0.000 2.067 117 A HA -0.113 4.221 4.320 0.025 0.000 0.219 117 A C 1.606 179.277 177.584 0.144 0.000 1.158 117 A CA 1.052 53.150 52.037 0.102 0.000 0.661 117 A CB 0.000 19.046 19.000 0.075 0.000 0.801 117 A HN 0.086 nan 8.150 nan 0.000 0.452 118 N N -0.834 117.892 118.700 0.043 0.000 2.205 118 N HA 0.247 5.002 4.740 0.025 0.000 0.201 118 N C 1.430 176.822 175.510 -0.197 0.000 1.128 118 N CA 0.740 53.735 53.050 -0.092 0.000 0.867 118 N CB 0.127 38.554 38.487 -0.100 0.000 0.996 118 N HN 0.367 nan 8.380 nan 0.000 0.503 119 A N 1.487 124.278 122.820 -0.049 0.000 1.940 119 A HA -0.154 4.181 4.320 0.025 0.000 0.219 119 A C 1.955 179.521 177.584 -0.030 0.000 1.176 119 A CA 1.230 53.248 52.037 -0.032 0.000 0.631 119 A CB -1.027 17.993 19.000 0.033 0.000 0.814 119 A HN 0.649 nan 8.150 nan 0.000 0.446 120 W N 1.160 122.457 121.300 -0.005 0.000 2.342 120 W HA -0.115 4.560 4.660 0.025 0.000 0.297 120 W C 0.764 177.279 176.519 -0.006 0.000 1.213 120 W CA 1.461 58.802 57.345 -0.006 0.000 1.251 120 W CB -0.372 29.084 29.460 -0.006 0.000 1.136 120 W HN 0.403 nan 8.180 nan 0.000 0.526 121 K N 1.889 121.726 120.400 -0.938 0.000 3.135 121 K HA 0.193 4.528 4.320 0.025 0.000 0.210 121 K C 0.692 177.015 176.600 -0.462 0.000 1.176 121 K CA 0.491 56.248 56.287 -0.884 0.000 1.064 121 K CB -0.233 31.345 32.500 -1.537 0.000 1.009 121 K HN 0.125 nan 8.250 nan 0.000 0.472 122 S N -0.868 114.671 115.700 -0.268 0.000 2.535 122 S HA 0.087 4.572 4.470 0.025 0.000 0.214 122 S C 0.220 174.759 174.600 -0.103 0.000 0.980 122 S CA -0.151 57.951 58.200 -0.164 0.000 0.907 122 S CB -0.011 63.124 63.200 -0.107 0.000 0.790 122 S HN 0.255 nan 8.310 nan 0.000 0.510 123 T N 2.670 117.169 114.554 -0.090 0.000 2.812 123 T HA 0.610 4.975 4.350 0.025 0.000 0.282 123 T C -0.695 173.984 174.700 -0.035 0.000 0.990 123 T CA -0.588 61.485 62.100 -0.045 0.000 0.960 123 T CB 1.573 70.421 68.868 -0.033 0.000 0.948 123 T HN 0.183 nan 8.240 nan 0.000 0.438 124 L N 2.753 123.982 121.223 0.010 0.000 2.334 124 L HA 0.801 5.156 4.340 0.025 0.000 0.275 124 L C -0.210 176.656 176.870 -0.007 0.000 1.036 124 L CA -1.097 53.764 54.840 0.035 0.000 0.807 124 L CB 1.708 43.852 42.059 0.143 0.000 1.231 124 L HN 0.344 nan 8.230 nan 0.000 0.438 125 V N 1.586 121.385 119.914 -0.193 0.000 2.769 125 V HA 0.988 5.123 4.120 0.025 0.000 0.312 125 V C -0.119 175.436 176.094 -0.899 0.000 1.061 125 V CA 0.103 62.136 62.300 -0.446 0.000 0.931 125 V CB 1.823 33.489 31.823 -0.262 0.000 1.010 125 V HN 0.874 nan 8.190 nan 0.000 0.433 126 G N 3.736 111.618 108.800 -1.530 0.000 2.619 126 G HA2 0.673 4.648 3.960 0.025 0.000 0.305 126 G HA3 0.673 4.648 3.960 0.025 0.000 0.305 126 G C -1.673 172.479 174.900 -1.245 0.000 1.330 126 G CA -0.256 43.859 45.100 -1.642 0.000 0.789 126 G HN 1.472 nan 8.290 nan 0.000 0.487 127 H N -1.531 117.120 119.070 -0.697 0.000 2.894 127 H HA 0.798 5.365 4.556 0.019 0.000 0.367 127 H C -1.935 173.488 175.328 0.158 0.000 1.144 127 H CA -0.948 54.971 56.048 -0.215 0.000 1.180 127 H CB 2.671 32.358 29.762 -0.124 0.000 1.758 127 H HN 0.315 nan 8.280 nan 0.000 0.541 128 D N 1.495 122.106 120.400 0.352 0.000 2.738 128 D HA 0.391 5.046 4.640 0.025 0.000 0.237 128 D C -0.731 175.676 176.300 0.178 0.000 1.123 128 D CA -0.515 53.643 54.000 0.264 0.000 0.856 128 D CB 2.481 43.504 40.800 0.372 0.000 1.552 128 D HN 0.658 nan 8.370 nan 0.000 0.480 129 T N 1.643 116.204 114.554 0.011 0.000 2.786 129 T HA 0.487 4.852 4.350 0.025 0.000 0.283 129 T C -0.532 174.128 174.700 -0.066 0.000 0.992 129 T CA -0.431 61.718 62.100 0.082 0.000 0.954 129 T CB 0.285 69.233 68.868 0.133 0.000 0.934 129 T HN 0.057 nan 8.240 nan 0.000 0.440 130 F N 2.516 122.617 119.950 0.253 0.000 2.443 130 F HA 0.635 5.180 4.527 0.031 0.000 0.335 130 F C 1.107 177.205 175.800 0.497 0.000 1.104 130 F CA -0.564 57.636 58.000 0.334 0.000 1.013 130 F CB 1.897 41.025 39.000 0.213 0.000 1.136 130 F HN 0.557 nan 8.300 nan 0.000 0.470 131 T N -1.152 113.842 114.554 0.733 0.000 2.865 131 T HA 0.395 4.760 4.350 0.025 0.000 0.294 131 T C 0.144 175.147 174.700 0.505 0.000 1.119 131 T CA -1.008 61.465 62.100 0.622 0.000 1.007 131 T CB 1.893 70.968 68.868 0.345 0.000 1.225 131 T HN 0.587 nan 8.240 nan 0.000 0.515 132 K N 0.518 121.004 120.400 0.143 0.000 2.505 132 K HA 0.347 4.682 4.320 0.025 0.000 0.192 132 K C 0.147 176.828 176.600 0.135 0.000 1.025 132 K CA -0.034 56.202 56.287 -0.084 0.000 1.086 132 K CB -0.000 32.252 32.500 -0.413 0.000 0.840 132 K HN 0.405 nan 8.250 nan 0.000 0.514 133 V N 0.000 120.034 119.914 0.200 0.000 2.409 133 V HA 0.000 4.135 4.120 0.025 0.000 0.244 133 V CA 0.000 62.337 62.300 0.062 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