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 2avy_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.357 176.300 0.095 0.000 0.893 12 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 12 R CB 0.000 30.279 30.300 -0.036 0.000 0.687 13 K N 0.694 121.260 120.400 0.276 0.000 2.276 13 K HA 0.095 4.415 4.320 -0.000 0.000 0.198 13 K C -0.391 176.332 176.600 0.206 0.000 1.052 13 K CA 0.526 56.956 56.287 0.238 0.000 0.984 13 K CB 0.542 33.186 32.500 0.240 0.000 0.836 13 K HN 0.069 nan 8.250 nan 0.000 0.490 14 Q N 0.556 120.552 119.800 0.328 0.000 2.432 14 Q HA -0.123 4.217 4.340 -0.000 0.000 0.349 14 Q C 0.566 176.619 176.000 0.089 0.000 1.441 14 Q CA 0.472 56.394 55.803 0.198 0.000 0.926 14 Q CB -2.109 26.698 28.738 0.115 0.000 1.124 14 Q HN 0.209 nan 8.270 nan 0.000 0.331 15 V N -0.831 119.088 119.914 0.008 0.000 2.970 15 V HA -0.222 3.898 4.120 -0.000 0.000 0.260 15 V C 1.723 177.812 176.094 -0.008 0.000 1.100 15 V CA 1.524 63.791 62.300 -0.056 0.000 1.122 15 V CB -0.303 31.414 31.823 -0.177 0.000 0.721 15 V HN 0.798 nan 8.190 nan 0.000 0.483 16 S N -0.117 115.600 115.700 0.028 0.000 1.577 16 S HA -0.255 4.215 4.470 -0.000 0.000 0.240 16 S C 0.312 174.936 174.600 0.040 0.000 0.755 16 S CA 1.979 60.202 58.200 0.037 0.000 1.398 16 S CB -0.881 62.334 63.200 0.026 0.000 1.552 16 S HN 0.946 nan 8.310 nan 0.000 0.510 17 D N 0.093 120.505 120.400 0.020 0.000 2.934 17 D HA 0.627 5.267 4.640 -0.000 0.000 0.230 17 D C -0.432 175.868 176.300 -0.000 0.000 1.204 17 D CA 0.273 54.287 54.000 0.023 0.000 0.873 17 D CB 1.496 42.309 40.800 0.021 0.000 1.645 17 D HN 0.687 nan 8.370 nan 0.000 0.502 18 G N 0.154 108.953 108.800 -0.003 0.000 2.760 18 G HA2 0.555 4.515 3.960 -0.000 0.000 0.296 18 G HA3 0.555 4.515 3.960 -0.000 0.000 0.296 18 G C -0.136 174.746 174.900 -0.029 0.000 1.427 18 G CA -0.692 44.396 45.100 -0.020 0.000 1.109 18 G HN 0.855 nan 8.290 nan 0.000 0.553 19 V N -0.124 119.769 119.914 -0.035 0.000 3.209 19 V HA 0.605 4.725 4.120 -0.000 0.000 0.305 19 V C 0.694 176.737 176.094 -0.085 0.000 1.127 19 V CA 0.217 62.466 62.300 -0.086 0.000 1.235 19 V CB 1.085 32.826 31.823 -0.136 0.000 0.987 19 V HN 1.864 nan 8.190 nan 0.000 0.499 20 A N 2.111 124.842 122.820 -0.148 0.000 2.340 20 A HA 0.680 5.000 4.320 -0.000 0.000 0.297 20 A C -0.645 176.863 177.584 -0.127 0.000 1.195 20 A CA -0.684 51.298 52.037 -0.091 0.000 0.769 20 A CB 0.165 19.087 19.000 -0.130 0.000 1.163 20 A HN 1.070 nan 8.150 nan 0.000 0.472 21 H N 1.202 120.264 119.070 -0.013 0.000 2.646 21 H HA 0.462 5.018 4.556 -0.000 0.000 0.325 21 H C -0.389 174.956 175.328 0.029 0.000 1.075 21 H CA 0.218 56.272 56.048 0.010 0.000 1.421 21 H CB 0.854 30.624 29.762 0.013 0.000 1.461 21 H HN 0.523 nan 8.280 nan 0.000 0.525 22 I N 3.110 123.754 120.570 0.124 0.000 2.503 22 I HA 0.032 4.202 4.170 -0.000 0.000 0.277 22 I C -0.134 176.065 176.117 0.137 0.000 1.078 22 I CA -0.468 60.891 61.300 0.099 0.000 1.184 22 I CB 0.152 38.168 38.000 0.028 0.000 1.353 22 I HN 0.633 nan 8.210 nan 0.000 0.490 23 H N 5.623 124.729 119.070 0.060 0.000 3.392 23 H HA 0.335 4.891 4.556 -0.000 0.000 0.253 23 H C 0.370 175.720 175.328 0.036 0.000 1.682 23 H CA -0.431 55.645 56.048 0.048 0.000 1.535 23 H CB 0.120 29.905 29.762 0.038 0.000 1.823 23 H HN 0.617 nan 8.280 nan 0.000 0.576 24 A N 3.753 126.512 122.820 -0.101 0.000 2.395 24 A HA 0.400 4.720 4.320 -0.000 0.000 0.286 24 A C 0.422 177.884 177.584 -0.202 0.000 1.193 24 A CA 0.117 52.079 52.037 -0.124 0.000 0.852 24 A CB 0.076 19.017 19.000 -0.097 0.000 1.118 24 A HN 0.603 nan 8.150 nan 0.000 0.524 25 S N 1.335 116.940 115.700 -0.157 0.000 2.806 25 S HA 0.755 5.225 4.470 -0.000 0.000 0.315 25 S C 0.331 174.909 174.600 -0.037 0.000 1.127 25 S CA -0.457 57.705 58.200 -0.064 0.000 0.918 25 S CB 0.480 63.658 63.200 -0.036 0.000 1.240 25 S HN 0.429 nan 8.310 nan 0.000 0.552 26 F N 1.517 121.451 119.950 -0.027 0.000 2.148 26 F HA 0.246 4.773 4.527 -0.000 0.000 0.285 26 F C 1.984 177.794 175.800 0.015 0.000 1.092 26 F CA 0.962 58.960 58.000 -0.003 0.000 1.218 26 F CB -0.783 38.215 39.000 -0.003 0.000 1.059 26 F HN 0.497 nan 8.300 nan 0.000 0.490 27 N N -0.096 118.744 118.700 0.233 0.000 2.573 27 N HA -0.039 4.701 4.740 -0.000 0.000 0.187 27 N C -0.369 175.211 175.510 0.117 0.000 1.107 27 N CA 0.539 53.676 53.050 0.145 0.000 0.918 27 N CB -0.116 38.438 38.487 0.111 0.000 0.966 27 N HN 0.315 nan 8.380 nan 0.000 0.448 28 N N -2.570 116.195 118.700 0.107 0.000 4.046 28 N HA 0.202 4.942 4.740 -0.000 0.000 0.217 28 N C -2.121 173.435 175.510 0.077 0.000 1.317 28 N CA -0.489 52.621 53.050 0.100 0.000 0.871 28 N CB 0.790 39.341 38.487 0.107 0.000 1.461 28 N HN -0.212 nan 8.380 nan 0.000 0.489 29 T N 1.349 115.956 114.554 0.088 0.000 2.933 29 T HA 0.696 5.046 4.350 -0.000 0.000 0.305 29 T C -1.236 173.535 174.700 0.118 0.000 1.092 29 T CA -0.496 61.650 62.100 0.077 0.000 1.008 29 T CB 0.642 69.535 68.868 0.041 0.000 1.102 29 T HN 0.496 nan 8.240 nan 0.000 0.469 30 I N -0.388 120.271 120.570 0.147 0.000 2.607 30 I HA 0.829 4.999 4.170 -0.000 0.000 0.290 30 I C -1.306 174.913 176.117 0.170 0.000 1.129 30 I CA -1.297 60.107 61.300 0.175 0.000 1.042 30 I CB 1.990 40.104 38.000 0.191 0.000 1.242 30 I HN 0.256 nan 8.210 nan 0.000 0.421 31 V N 3.527 123.534 119.914 0.154 0.000 2.448 31 V HA 0.543 4.663 4.120 -0.000 0.000 0.295 31 V C 0.001 176.187 176.094 0.154 0.000 1.025 31 V CA -0.334 62.041 62.300 0.125 0.000 0.859 31 V CB 1.870 33.725 31.823 0.055 0.000 0.988 31 V HN 0.883 nan 8.190 nan 0.000 0.431 32 T N 5.747 120.397 114.554 0.159 0.000 2.786 32 T HA 0.487 4.837 4.350 -0.000 0.000 0.283 32 T C -0.200 174.573 174.700 0.122 0.000 0.992 32 T CA -0.589 61.620 62.100 0.181 0.000 0.954 32 T CB 0.405 69.380 68.868 0.178 0.000 0.934 32 T HN 0.408 nan 8.240 nan 0.000 0.440 33 I N 5.349 125.960 120.570 0.068 0.000 2.268 33 I HA 0.173 4.343 4.170 -0.000 0.000 0.298 33 I C 1.339 177.474 176.117 0.030 0.000 1.185 33 I CA -0.215 61.089 61.300 0.006 0.000 1.548 33 I CB -1.457 36.507 38.000 -0.061 0.000 1.492 33 I HN 0.585 nan 8.210 nan 0.000 0.711 34 T N 3.214 117.813 114.554 0.076 0.000 2.726 34 T HA 0.123 4.473 4.350 -0.000 0.000 0.294 34 T C 0.410 175.114 174.700 0.006 0.000 1.013 34 T CA -0.336 61.794 62.100 0.051 0.000 0.996 34 T CB 1.097 70.019 68.868 0.090 0.000 1.016 34 T HN 0.689 nan 8.240 nan 0.000 0.529 35 D N 0.863 121.249 120.400 -0.024 0.000 2.478 35 D HA 0.176 4.816 4.640 -0.000 0.000 0.269 35 D C 1.665 177.961 176.300 -0.008 0.000 1.232 35 D CA -0.628 53.343 54.000 -0.047 0.000 1.059 35 D CB 0.457 41.209 40.800 -0.080 0.000 1.104 35 D HN 0.657 nan 8.370 nan 0.000 0.566 36 R N -0.052 120.439 120.500 -0.016 0.000 2.097 36 R HA -0.223 4.117 4.340 -0.000 0.000 0.236 36 R C 1.600 177.906 176.300 0.010 0.000 1.135 36 R CA 1.401 57.500 56.100 -0.002 0.000 0.934 36 R CB -1.351 28.945 30.300 -0.007 0.000 0.846 36 R HN 0.464 nan 8.270 nan 0.000 0.431 37 Q N 0.473 120.274 119.800 0.003 0.000 2.135 37 Q HA -0.016 4.324 4.340 -0.000 0.000 0.204 37 Q C 1.210 177.219 176.000 0.016 0.000 0.981 37 Q CA 1.688 57.494 55.803 0.006 0.000 0.856 37 Q CB -0.210 28.527 28.738 -0.002 0.000 0.902 37 Q HN 0.815 nan 8.270 nan 0.000 0.425 38 G N 0.909 109.720 108.800 0.017 0.000 2.244 38 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.163 38 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.163 38 G C -0.868 174.021 174.900 -0.018 0.000 1.064 38 G CA -0.515 44.597 45.100 0.021 0.000 0.757 38 G HN 0.269 nan 8.290 nan 0.000 0.484 39 N N 0.525 119.216 118.700 -0.015 0.000 2.430 39 N HA 0.668 5.407 4.740 -0.000 0.000 0.292 39 N C 0.436 175.938 175.510 -0.013 0.000 1.051 39 N CA 0.301 53.338 53.050 -0.021 0.000 0.917 39 N CB 1.659 40.134 38.487 -0.020 0.000 1.164 39 N HN 0.639 nan 8.380 nan 0.000 0.484 40 A N 1.833 124.654 122.820 0.002 0.000 2.522 40 A HA 0.148 4.468 4.320 -0.000 0.000 0.256 40 A C 0.613 178.236 177.584 0.064 0.000 1.086 40 A CA 0.193 52.258 52.037 0.047 0.000 0.763 40 A CB -0.368 18.673 19.000 0.069 0.000 1.024 40 A HN 0.849 nan 8.150 nan 0.000 0.502 41 L N 2.292 123.552 121.223 0.061 0.000 2.717 41 L HA 0.408 4.748 4.340 -0.000 0.000 0.239 41 L C 1.028 177.998 176.870 0.166 0.000 1.086 41 L CA 0.588 55.455 54.840 0.045 0.000 0.897 41 L CB 0.542 42.500 42.059 -0.167 0.000 1.214 41 L HN 0.866 nan 8.230 nan 0.000 0.508 42 G N 0.087 108.977 108.800 0.150 0.000 2.174 42 G HA2 0.288 4.248 3.960 -0.000 0.000 0.312 42 G HA3 0.288 4.248 3.960 -0.000 0.000 0.312 42 G C -1.966 173.010 174.900 0.127 0.000 1.663 42 G CA -0.679 44.485 45.100 0.106 0.000 0.920 42 G HN 0.070 nan 8.290 nan 0.000 0.664 43 W N 1.886 123.196 121.300 0.018 0.000 2.706 43 W HA 0.876 5.536 4.660 0.000 0.000 0.346 43 W C -0.326 176.195 176.519 0.004 0.000 1.071 43 W CA -1.154 56.193 57.345 0.004 0.000 1.206 43 W CB 1.482 30.939 29.460 -0.005 0.000 1.413 43 W HN 0.988 nan 8.180 nan 0.000 0.542 44 A N 1.459 124.380 122.820 0.169 0.000 2.312 44 A HA 0.890 5.210 4.320 -0.000 0.000 0.310 44 A C -0.881 176.861 177.584 0.264 0.000 1.139 44 A CA -0.792 51.258 52.037 0.020 0.000 0.886 44 A CB 1.683 20.687 19.000 0.006 0.000 1.350 44 A HN 0.723 nan 8.150 nan 0.000 0.479 45 T N -1.796 112.841 114.554 0.138 0.000 3.486 45 T HA 0.471 4.821 4.350 -0.000 0.000 0.375 45 T C 0.522 175.262 174.700 0.068 0.000 1.459 45 T CA 0.385 62.603 62.100 0.197 0.000 1.151 45 T CB 0.825 69.925 68.868 0.387 0.000 1.336 45 T HN 1.662 nan 8.240 nan 0.000 0.477 46 A N 3.392 126.260 122.820 0.079 0.000 1.902 46 A HA 0.202 4.522 4.320 -0.000 0.000 0.217 46 A C 2.373 179.930 177.584 -0.045 0.000 1.181 46 A CA 2.334 54.397 52.037 0.044 0.000 0.623 46 A CB -1.271 17.829 19.000 0.167 0.000 0.818 46 A HN 1.223 nan 8.150 nan 0.000 0.443 47 G N -0.762 108.060 108.800 0.036 0.000 2.450 47 G HA2 0.016 3.976 3.960 -0.000 0.000 0.220 47 G HA3 0.016 3.976 3.960 -0.000 0.000 0.220 47 G C 1.306 176.185 174.900 -0.034 0.000 1.130 47 G CA 1.214 46.328 45.100 0.023 0.000 0.760 47 G HN 0.791 nan 8.290 nan 0.000 0.557 48 G N -0.493 108.290 108.800 -0.028 0.000 3.042 48 G HA2 0.235 4.195 3.960 -0.000 0.000 0.212 48 G HA3 0.235 4.195 3.960 -0.000 0.000 0.212 48 G C 0.752 175.549 174.900 -0.170 0.000 1.166 48 G CA 0.254 45.319 45.100 -0.057 0.000 0.767 48 G HN 0.291 nan 8.290 nan 0.000 0.546 49 S N 1.147 116.663 115.700 -0.306 0.000 3.940 49 S HA 0.456 4.926 4.470 -0.000 0.000 0.210 49 S C 1.548 175.691 174.600 -0.763 0.000 1.419 49 S CA 0.111 58.018 58.200 -0.488 0.000 0.912 49 S CB -0.063 62.809 63.200 -0.547 0.000 1.489 49 S HN 0.811 nan 8.310 nan 0.000 0.469 50 G N 3.339 111.910 108.800 -0.381 0.000 4.011 50 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.348 50 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.348 50 G C 0.156 174.928 174.900 -0.212 0.000 1.310 50 G CA 0.805 45.758 45.100 -0.244 0.000 1.056 50 G HN 0.795 nan 8.290 nan 0.000 0.728 51 F N 2.349 122.316 119.950 0.029 0.000 2.607 51 F HA 0.744 5.271 4.527 -0.000 0.000 0.374 51 F C 1.015 176.837 175.800 0.036 0.000 1.104 51 F CA 0.080 58.099 58.000 0.031 0.000 1.296 51 F CB 0.307 39.327 39.000 0.033 0.000 1.085 51 F HN 0.560 nan 8.300 nan 0.000 0.584 52 R N 1.801 122.425 120.500 0.207 0.000 2.841 52 R HA 0.564 4.904 4.340 -0.000 0.000 0.098 52 R C 1.594 177.985 176.300 0.151 0.000 0.781 52 R CA 0.150 56.335 56.100 0.141 0.000 0.587 52 R CB -0.253 30.087 30.300 0.068 0.000 0.551 52 R HN 0.859 nan 8.270 nan 0.000 0.341 53 G N 0.461 109.321 108.800 0.100 0.000 3.773 53 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.355 53 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.355 53 G C 0.833 175.787 174.900 0.089 0.000 1.323 53 G CA 1.956 47.106 45.100 0.083 0.000 1.103 53 G HN 0.634 nan 8.290 nan 0.000 0.716 54 S N -1.549 114.210 115.700 0.097 0.000 2.631 54 S HA 0.215 4.685 4.470 -0.000 0.000 0.248 54 S C 1.499 176.150 174.600 0.086 0.000 0.949 54 S CA 0.965 59.219 58.200 0.091 0.000 1.470 54 S CB 0.005 63.245 63.200 0.067 0.000 1.248 54 S HN 0.527 nan 8.310 nan 0.000 0.662 55 R N 1.832 122.388 120.500 0.093 0.000 2.200 55 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 55 R C 1.774 178.063 176.300 -0.018 0.000 1.127 55 R CA 1.326 57.443 56.100 0.027 0.000 0.989 55 R CB -0.076 30.246 30.300 0.038 0.000 0.869 55 R HN 0.467 nan 8.270 nan 0.000 0.459 56 K N -0.373 120.128 120.400 0.168 0.000 2.867 56 K HA 0.009 4.329 4.320 -0.000 0.000 0.318 56 K C 1.215 177.872 176.600 0.094 0.000 1.081 56 K CA 0.763 57.193 56.287 0.239 0.000 1.275 56 K CB -0.839 31.893 32.500 0.387 0.000 1.472 56 K HN -0.007 nan 8.250 nan 0.000 0.514 57 S N -0.519 115.252 115.700 0.118 0.000 3.953 57 S HA -0.280 4.190 4.470 -0.000 0.000 0.305 57 S C 0.643 175.257 174.600 0.025 0.000 1.776 57 S CA 2.836 61.071 58.200 0.057 0.000 4.019 57 S CB -2.449 60.782 63.200 0.051 0.000 0.665 57 S HN 1.118 nan 8.310 nan 0.000 0.461 58 T N 5.235 119.792 114.554 0.006 0.000 2.828 58 T HA 0.108 4.458 4.350 -0.000 0.000 0.282 58 T C -0.635 174.087 174.700 0.036 0.000 1.031 58 T CA 0.265 62.366 62.100 0.002 0.000 1.136 58 T CB 0.670 69.521 68.868 -0.028 0.000 1.057 58 T HN 0.504 nan 8.240 nan 0.000 0.499 59 P HA -0.149 nan 4.420 nan 0.000 0.214 59 P C 1.355 178.716 177.300 0.102 0.000 1.163 59 P CA 1.500 64.644 63.100 0.074 0.000 0.889 59 P CB -0.207 31.552 31.700 0.098 0.000 0.790 60 F N -0.095 119.838 119.950 -0.028 0.000 2.664 60 F HA -0.015 4.512 4.527 -0.000 0.000 0.297 60 F C 2.394 178.186 175.800 -0.013 0.000 1.164 60 F CA 0.966 58.954 58.000 -0.021 0.000 1.472 60 F CB -0.730 38.246 39.000 -0.040 0.000 1.108 60 F HN 0.003 nan 8.300 nan 0.000 0.596 61 A N -1.149 121.732 122.820 0.102 0.000 2.035 61 A HA 0.375 4.695 4.320 -0.000 0.000 0.208 61 A C 2.229 180.005 177.584 0.320 0.000 1.206 61 A CA 0.749 52.856 52.037 0.116 0.000 0.773 61 A CB -0.687 18.219 19.000 -0.158 0.000 0.878 61 A HN 0.196 nan 8.150 nan 0.000 0.469 62 A N 0.728 123.645 122.820 0.162 0.000 1.930 62 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 62 A C 2.151 179.772 177.584 0.062 0.000 1.176 62 A CA 1.342 53.451 52.037 0.121 0.000 0.632 62 A CB -0.606 18.434 19.000 0.066 0.000 0.819 62 A HN 0.698 nan 8.150 nan 0.000 0.445 63 Q N -0.526 119.274 119.800 -0.000 0.000 2.152 63 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 63 Q C 1.729 177.716 176.000 -0.022 0.000 0.985 63 Q CA 1.925 57.688 55.803 -0.066 0.000 0.863 63 Q CB -0.827 27.779 28.738 -0.220 0.000 0.904 63 Q HN 0.318 nan 8.270 nan 0.000 0.422 64 V N 0.442 120.379 119.914 0.039 0.000 2.970 64 V HA -0.098 4.022 4.120 -0.000 0.000 0.260 64 V C 2.038 178.156 176.094 0.039 0.000 1.100 64 V CA 1.337 63.675 62.300 0.064 0.000 1.122 64 V CB -0.290 31.630 31.823 0.162 0.000 0.721 64 V HN 0.545 nan 8.190 nan 0.000 0.483 65 A N 0.074 122.922 122.820 0.047 0.000 1.831 65 A HA 0.120 4.440 4.320 -0.000 0.000 0.213 65 A C 2.432 180.014 177.584 -0.004 0.000 1.223 65 A CA 1.463 53.505 52.037 0.009 0.000 0.604 65 A CB -1.212 17.813 19.000 0.043 0.000 0.878 65 A HN 0.695 nan 8.150 nan 0.000 0.450 66 A N 0.605 123.430 122.820 0.008 0.000 1.986 66 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 66 A C 1.951 179.524 177.584 -0.019 0.000 1.171 66 A CA 2.016 54.048 52.037 -0.009 0.000 0.640 66 A CB -0.773 18.216 19.000 -0.018 0.000 0.811 66 A HN 0.812 nan 8.150 nan 0.000 0.451 67 E N -0.417 119.781 120.200 -0.005 0.000 2.268 67 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 67 E C 1.997 178.611 176.600 0.022 0.000 0.995 67 E CA 0.920 57.333 56.400 0.022 0.000 0.836 67 E CB -0.284 29.426 29.700 0.017 0.000 0.763 67 E HN 0.597 nan 8.360 nan 0.000 0.491 68 R N -0.092 120.400 120.500 -0.014 0.000 2.237 68 R HA -0.033 4.307 4.340 -0.000 0.000 0.219 68 R C 1.756 178.028 176.300 -0.045 0.000 1.080 68 R CA 1.022 57.097 56.100 -0.042 0.000 0.995 68 R CB -0.262 29.986 30.300 -0.087 0.000 0.875 68 R HN 0.333 nan 8.270 nan 0.000 0.462 69 C N -0.326 118.959 119.300 -0.026 0.000 2.446 69 C HA -0.006 4.454 4.460 -0.000 0.000 0.277 69 C C 2.474 177.515 174.990 0.085 0.000 1.275 69 C CA 0.776 59.787 59.018 -0.011 0.000 1.727 69 C CB -0.715 27.009 27.740 -0.027 0.000 2.010 69 C HN 0.572 nan 8.230 nan 0.000 0.486 70 A N -0.399 122.520 122.820 0.166 0.000 2.276 70 A HA -0.122 4.198 4.320 -0.000 0.000 0.205 70 A C 1.427 179.072 177.584 0.103 0.000 1.234 70 A CA 1.560 53.751 52.037 0.257 0.000 0.797 70 A CB -0.421 18.756 19.000 0.294 0.000 0.769 70 A HN 0.609 nan 8.150 nan 0.000 0.491 71 D N -2.520 117.909 120.400 0.050 0.000 2.498 71 D HA 0.380 5.020 4.640 -0.000 0.000 0.223 71 D C 1.475 177.764 176.300 -0.018 0.000 1.125 71 D CA 0.936 54.937 54.000 0.002 0.000 0.835 71 D CB 0.680 41.467 40.800 -0.023 0.000 1.086 71 D HN 0.315 nan 8.370 nan 0.000 0.510 72 A N -0.275 122.540 122.820 -0.009 0.000 2.074 72 A HA 0.158 4.478 4.320 -0.000 0.000 0.200 72 A C 1.498 179.114 177.584 0.053 0.000 1.335 72 A CA 0.262 52.284 52.037 -0.025 0.000 0.922 72 A CB 0.379 19.322 19.000 -0.096 0.000 0.972 72 A HN 0.056 nan 8.150 nan 0.000 0.475 73 V N -0.480 119.511 119.914 0.128 0.000 3.596 73 V HA 0.143 4.263 4.120 -0.000 0.000 0.289 73 V C 1.589 177.876 176.094 0.322 0.000 1.336 73 V CA 0.998 63.469 62.300 0.286 0.000 1.137 73 V CB -0.092 31.869 31.823 0.231 0.000 0.966 73 V HN 0.242 nan 8.190 nan 0.000 0.428 74 K N 0.729 121.231 120.400 0.169 0.000 2.459 74 K HA 0.096 4.416 4.320 -0.000 0.000 0.193 74 K C 1.909 178.525 176.600 0.028 0.000 1.030 74 K CA 0.344 56.696 56.287 0.108 0.000 1.026 74 K CB -0.063 32.462 32.500 0.041 0.000 0.809 74 K HN 0.268 nan 8.250 nan 0.000 0.504 75 E N -0.698 119.459 120.200 -0.070 0.000 2.333 75 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 75 E C 0.801 177.216 176.600 -0.309 0.000 1.007 75 E CA 0.977 57.228 56.400 -0.248 0.000 0.845 75 E CB 0.013 29.467 29.700 -0.410 0.000 0.766 75 E HN 0.402 nan 8.360 nan 0.000 0.507 76 Y N -0.369 119.944 120.300 0.023 0.000 2.414 76 Y HA 0.356 4.906 4.550 0.000 0.000 0.248 76 Y C 1.689 177.599 175.900 0.016 0.000 1.054 76 Y CA 0.580 58.695 58.100 0.024 0.000 1.156 76 Y CB 0.161 38.645 38.460 0.039 0.000 1.051 76 Y HN 0.013 nan 8.280 nan 0.000 0.485 77 G N -0.243 108.699 108.800 0.237 0.000 3.181 77 G HA2 0.019 3.979 3.960 -0.000 0.000 0.230 77 G HA3 0.019 3.979 3.960 -0.000 0.000 0.230 77 G C -0.881 174.078 174.900 0.099 0.000 2.154 77 G CA -0.800 44.365 45.100 0.109 0.000 1.020 77 G HN 0.090 nan 8.290 nan 0.000 0.494 78 I N 1.292 121.952 120.570 0.151 0.000 2.792 78 I HA 0.022 4.192 4.170 -0.000 0.000 0.284 78 I C 1.327 177.512 176.117 0.113 0.000 1.166 78 I CA 0.809 62.212 61.300 0.171 0.000 1.375 78 I CB 0.238 38.444 38.000 0.343 0.000 1.421 78 I HN 0.328 nan 8.210 nan 0.000 0.544 79 K N 4.144 124.589 120.400 0.075 0.000 2.356 79 K HA 0.043 4.363 4.320 -0.000 0.000 0.195 79 K C 0.510 177.151 176.600 0.069 0.000 1.037 79 K CA 0.258 56.568 56.287 0.038 0.000 1.014 79 K CB 0.161 32.675 32.500 0.023 0.000 0.815 79 K HN 0.583 nan 8.250 nan 0.000 0.507 80 N N 0.308 119.071 118.700 0.104 0.000 2.710 80 N HA 0.451 5.191 4.740 -0.000 0.000 0.257 80 N C -2.138 173.431 175.510 0.098 0.000 1.327 80 N CA -0.905 52.205 53.050 0.099 0.000 0.861 80 N CB 1.444 39.963 38.487 0.053 0.000 1.532 80 N HN 0.026 nan 8.380 nan 0.000 0.499 81 L N -1.896 119.369 121.223 0.068 0.000 2.789 81 L HA 0.637 4.977 4.340 -0.000 0.000 0.258 81 L C -1.243 175.618 176.870 -0.016 0.000 0.966 81 L CA -0.830 54.020 54.840 0.016 0.000 0.916 81 L CB 1.564 43.618 42.059 -0.009 0.000 1.475 81 L HN 0.541 nan 8.230 nan 0.000 0.418 82 E N 0.797 120.971 120.200 -0.043 0.000 2.561 82 E HA 0.745 5.095 4.350 -0.000 0.000 0.254 82 E C -1.058 175.487 176.600 -0.092 0.000 1.213 82 E CA -0.780 55.585 56.400 -0.059 0.000 0.995 82 E CB 1.981 31.643 29.700 -0.063 0.000 1.233 82 E HN 0.559 nan 8.360 nan 0.000 0.556 83 V N -0.666 119.189 119.914 -0.098 0.000 2.686 83 V HA 0.496 4.616 4.120 -0.000 0.000 0.306 83 V C -0.911 175.103 176.094 -0.132 0.000 1.065 83 V CA -0.869 61.363 62.300 -0.114 0.000 0.894 83 V CB 1.502 33.277 31.823 -0.079 0.000 1.004 83 V HN 0.542 nan 8.190 nan 0.000 0.424 84 M N 4.752 124.242 119.600 -0.182 0.000 2.027 84 M HA 0.557 5.037 4.480 -0.000 0.000 0.329 84 M C -0.844 175.420 176.300 -0.060 0.000 0.971 84 M CA -0.263 54.932 55.300 -0.175 0.000 0.933 84 M CB 1.286 33.635 32.600 -0.418 0.000 1.392 84 M HN 0.669 nan 8.290 nan 0.000 0.394 85 V N 3.275 123.172 119.914 -0.030 0.000 2.385 85 V HA 0.478 4.598 4.120 -0.000 0.000 0.269 85 V C -0.150 175.957 176.094 0.020 0.000 1.043 85 V CA -0.672 61.627 62.300 -0.002 0.000 0.906 85 V CB 0.747 32.561 31.823 -0.016 0.000 0.995 85 V HN 0.688 nan 8.190 nan 0.000 0.467 86 K N 3.622 124.049 120.400 0.045 0.000 2.324 86 K HA 0.683 5.003 4.320 -0.000 0.000 0.253 86 K C 0.147 176.742 176.600 -0.009 0.000 0.932 86 K CA 0.240 56.561 56.287 0.056 0.000 0.799 86 K CB 1.777 34.365 32.500 0.147 0.000 1.154 86 K HN 1.281 nan 8.250 nan 0.000 0.425 87 G N 4.048 112.845 108.800 -0.005 0.000 2.750 87 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 87 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 87 G C -2.731 172.145 174.900 -0.041 0.000 1.395 87 G CA -0.695 44.389 45.100 -0.026 0.000 0.918 87 G HN 0.480 nan 8.290 nan 0.000 0.594 88 P HA 0.618 nan 4.420 nan 0.000 0.279 88 P C 0.718 177.829 177.300 -0.315 0.000 1.282 88 P CA 1.021 64.072 63.100 -0.082 0.000 0.788 88 P CB 1.233 32.960 31.700 0.046 0.000 1.139 89 G N -0.830 107.668 108.800 -0.503 0.000 2.406 89 G HA2 0.015 3.975 3.960 -0.000 0.000 0.680 89 G HA3 0.015 3.975 3.960 -0.000 0.000 0.680 89 G C -3.067 171.624 174.900 -0.348 0.000 1.338 89 G CA -0.804 43.869 45.100 -0.711 0.000 0.941 89 G HN 0.490 nan 8.290 nan 0.000 0.633 90 P HA 0.351 nan 4.420 nan 0.000 0.252 90 P C 0.778 178.030 177.300 -0.079 0.000 1.694 90 P CA 1.015 64.036 63.100 -0.132 0.000 1.163 90 P CB 0.034 31.678 31.700 -0.092 0.000 1.934 91 G N 2.315 111.069 108.800 -0.077 0.000 4.755 91 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.220 91 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.220 91 G C 0.908 175.782 174.900 -0.044 0.000 0.675 91 G CA -0.385 44.689 45.100 -0.044 0.000 1.040 91 G HN 0.285 nan 8.290 nan 0.000 0.727 92 R N 0.069 120.536 120.500 -0.055 0.000 2.189 92 R HA 0.258 4.598 4.340 -0.000 0.000 0.203 92 R C 1.896 178.176 176.300 -0.034 0.000 1.012 92 R CA 1.082 57.156 56.100 -0.045 0.000 1.015 92 R CB 0.354 30.623 30.300 -0.052 0.000 0.938 92 R HN 0.453 nan 8.270 nan 0.000 0.472 93 E N 0.360 120.541 120.200 -0.031 0.000 2.152 93 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 93 E C 1.806 178.388 176.600 -0.030 0.000 0.934 93 E CA 0.515 56.901 56.400 -0.023 0.000 0.869 93 E CB 0.042 29.734 29.700 -0.012 0.000 0.842 93 E HN 0.032 nan 8.360 nan 0.000 0.472 94 S N 0.027 115.708 115.700 -0.032 0.000 2.378 94 S HA -0.296 4.174 4.470 -0.000 0.000 0.229 94 S C 2.155 176.713 174.600 -0.070 0.000 1.052 94 S CA 2.594 60.757 58.200 -0.062 0.000 1.084 94 S CB -1.047 62.120 63.200 -0.054 0.000 0.950 94 S HN 0.517 nan 8.310 nan 0.000 0.440 95 T N 1.256 115.782 114.554 -0.047 0.000 2.607 95 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 95 T C 1.778 176.448 174.700 -0.051 0.000 1.049 95 T CA 1.993 64.067 62.100 -0.044 0.000 1.162 95 T CB -0.705 68.146 68.868 -0.028 0.000 0.863 95 T HN 0.541 nan 8.240 nan 0.000 0.424 96 I N 0.377 120.920 120.570 -0.045 0.000 2.264 96 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 96 I C 3.073 179.170 176.117 -0.032 0.000 1.111 96 I CA 1.432 62.708 61.300 -0.041 0.000 1.382 96 I CB -0.505 37.475 38.000 -0.033 0.000 1.060 96 I HN 0.232 nan 8.210 nan 0.000 0.418 97 R N 0.991 121.468 120.500 -0.037 0.000 2.075 97 R HA -0.145 4.195 4.340 -0.000 0.000 0.230 97 R C 2.547 178.826 176.300 -0.035 0.000 1.140 97 R CA 1.698 57.777 56.100 -0.036 0.000 0.928 97 R CB -0.642 29.625 30.300 -0.055 0.000 0.834 97 R HN 0.379 nan 8.270 nan 0.000 0.429 98 A N 1.414 124.198 122.820 -0.061 0.000 1.958 98 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 98 A C 2.171 179.763 177.584 0.013 0.000 1.178 98 A CA 1.276 53.285 52.037 -0.046 0.000 0.642 98 A CB -0.546 18.414 19.000 -0.067 0.000 0.816 98 A HN 0.191 nan 8.150 nan 0.000 0.453 99 L N 0.074 121.299 121.223 0.003 0.000 2.093 99 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 99 L C 2.397 179.345 176.870 0.131 0.000 1.085 99 L CA 1.770 56.632 54.840 0.037 0.000 0.755 99 L CB -1.126 40.880 42.059 -0.087 0.000 0.904 99 L HN 0.632 nan 8.230 nan 0.000 0.435 100 N N 0.476 119.215 118.700 0.066 0.000 2.396 100 N HA -0.114 4.626 4.740 -0.000 0.000 0.180 100 N C 1.539 177.089 175.510 0.067 0.000 1.028 100 N CA 1.209 54.299 53.050 0.068 0.000 0.893 100 N CB 0.515 39.020 38.487 0.031 0.000 0.967 100 N HN 0.286 nan 8.380 nan 0.000 0.440 101 A N 0.313 123.169 122.820 0.059 0.000 2.014 101 A HA 0.385 4.705 4.320 -0.000 0.000 0.210 101 A C 2.265 179.881 177.584 0.054 0.000 1.188 101 A CA 0.763 52.824 52.037 0.040 0.000 0.731 101 A CB -0.519 18.490 19.000 0.016 0.000 0.858 101 A HN 0.302 nan 8.150 nan 0.000 0.464 102 A N -1.183 121.706 122.820 0.115 0.000 2.084 102 A HA 0.231 4.551 4.320 -0.000 0.000 0.221 102 A C 2.008 179.589 177.584 -0.006 0.000 1.161 102 A CA 2.084 54.202 52.037 0.135 0.000 0.653 102 A CB -0.782 18.449 19.000 0.384 0.000 0.802 102 A HN 1.819 nan 8.150 nan 0.000 0.457 103 G N -3.471 105.331 108.800 0.004 0.000 2.255 103 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.196 103 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.196 103 G C 0.164 174.980 174.900 -0.139 0.000 0.998 103 G CA -0.089 44.942 45.100 -0.116 0.000 0.656 103 G HN 0.337 nan 8.290 nan 0.000 0.490 104 F N 0.735 120.684 119.950 -0.002 0.000 2.527 104 F HA 0.697 5.224 4.527 0.000 0.000 0.316 104 F C 1.519 177.317 175.800 -0.004 0.000 1.258 104 F CA 0.371 58.371 58.000 -0.001 0.000 1.314 104 F CB 0.328 39.327 39.000 -0.001 0.000 1.200 104 F HN 0.184 nan 8.300 nan 0.000 0.577 105 R N 0.069 120.696 120.500 0.211 0.000 2.138 105 R HA 0.783 5.123 4.340 -0.000 0.000 0.129 105 R C -1.482 174.870 176.300 0.088 0.000 1.410 105 R CA -0.431 55.734 56.100 0.107 0.000 1.523 105 R CB 0.201 30.545 30.300 0.073 0.000 1.468 105 R HN 0.544 nan 8.270 nan 0.000 0.550 106 I N -1.591 119.011 120.570 0.053 0.000 2.639 106 I HA 0.138 4.308 4.170 -0.000 0.000 0.293 106 I C -0.861 175.265 176.117 0.015 0.000 1.762 106 I CA 0.369 61.685 61.300 0.026 0.000 0.993 106 I CB 1.697 39.708 38.000 0.019 0.000 1.518 106 I HN 0.723 nan 8.210 nan 0.000 0.517 107 T N 2.119 116.674 114.554 0.002 0.000 2.992 107 T HA 0.427 4.777 4.350 -0.000 0.000 0.255 107 T C -0.036 174.659 174.700 -0.008 0.000 0.938 107 T CA 0.382 62.481 62.100 -0.001 0.000 0.895 107 T CB -0.103 68.763 68.868 -0.002 0.000 1.221 107 T HN 0.818 nan 8.240 nan 0.000 0.512 108 N N 0.281 118.971 118.700 -0.016 0.000 4.251 108 N HA 0.207 4.947 4.740 -0.000 0.000 0.189 108 N C -2.178 173.314 175.510 -0.030 0.000 1.037 108 N CA -0.502 52.536 53.050 -0.019 0.000 1.139 108 N CB 0.351 38.826 38.487 -0.019 0.000 1.614 108 N HN 0.187 nan 8.380 nan 0.000 0.802 109 I N 2.077 122.632 120.570 -0.025 0.000 2.437 109 I HA 0.628 4.798 4.170 -0.000 0.000 0.298 109 I C -0.085 176.016 176.117 -0.028 0.000 0.984 109 I CA -0.419 60.863 61.300 -0.030 0.000 1.214 109 I CB 1.847 39.834 38.000 -0.023 0.000 1.365 109 I HN 0.747 nan 8.210 nan 0.000 0.469 110 T N 0.327 114.861 114.554 -0.034 0.000 2.942 110 T HA 0.273 4.623 4.350 -0.000 0.000 0.327 110 T C -1.247 173.440 174.700 -0.021 0.000 1.360 110 T CA -0.929 61.157 62.100 -0.025 0.000 1.055 110 T CB 1.989 70.842 68.868 -0.026 0.000 1.261 110 T HN 0.497 nan 8.240 nan 0.000 0.485 111 D N 1.355 121.751 120.400 -0.008 0.000 2.373 111 D HA 0.407 5.047 4.640 -0.000 0.000 0.227 111 D C 0.875 177.183 176.300 0.014 0.000 1.091 111 D CA -0.749 53.252 54.000 0.002 0.000 0.840 111 D CB 1.093 41.896 40.800 0.005 0.000 1.060 111 D HN 0.620 nan 8.370 nan 0.000 0.502 112 V N 1.602 121.531 119.914 0.024 0.000 3.110 112 V HA 0.331 4.451 4.120 -0.000 0.000 0.368 112 V C 0.454 176.582 176.094 0.057 0.000 1.332 112 V CA -0.539 61.786 62.300 0.042 0.000 1.287 112 V CB -0.579 31.279 31.823 0.058 0.000 1.277 112 V HN 0.424 nan 8.190 nan 0.000 0.502 113 T N 5.256 119.838 114.554 0.046 0.000 2.888 113 T HA 0.217 4.567 4.350 -0.000 0.000 0.301 113 T C -2.043 172.689 174.700 0.054 0.000 1.001 113 T CA -0.125 62.005 62.100 0.050 0.000 1.147 113 T CB 0.849 69.740 68.868 0.039 0.000 0.931 113 T HN 0.498 nan 8.240 nan 0.000 0.541 114 P HA 0.158 nan 4.420 nan 0.000 0.266 114 P C -0.779 176.556 177.300 0.058 0.000 1.419 114 P CA -0.395 62.738 63.100 0.055 0.000 1.112 114 P CB -0.544 31.189 31.700 0.055 0.000 1.438 115 I N 4.283 124.895 120.570 0.069 0.000 2.361 115 I HA 0.386 4.556 4.170 -0.000 0.000 0.282 115 I C -1.398 174.808 176.117 0.148 0.000 1.075 115 I CA -2.587 58.766 61.300 0.090 0.000 1.205 115 I CB -0.000 38.049 38.000 0.082 0.000 1.406 115 I HN 0.124 nan 8.210 nan 0.000 0.481 116 P HA 0.161 nan 4.420 nan 0.000 0.288 116 P C -0.532 177.029 177.300 0.434 0.000 1.291 116 P CA 0.081 63.279 63.100 0.164 0.000 0.766 116 P CB 0.511 32.257 31.700 0.077 0.000 1.242 117 H N -1.605 117.469 119.070 0.007 0.000 2.591 117 H HA 0.232 4.788 4.556 -0.000 0.000 0.241 117 H C -0.059 175.271 175.328 0.004 0.000 1.292 117 H CA -0.597 55.455 56.048 0.006 0.000 1.022 117 H CB -1.189 28.576 29.762 0.005 0.000 1.875 117 H HN 0.407 nan 8.280 nan 0.000 0.570 118 N N -0.409 118.359 118.700 0.112 0.000 2.815 118 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 118 N C 1.310 176.850 175.510 0.051 0.000 1.110 118 N CA 0.798 53.884 53.050 0.061 0.000 0.699 118 N CB -0.864 37.650 38.487 0.045 0.000 1.040 118 N HN 0.660 nan 8.380 nan 0.000 0.555 119 G N -0.463 108.366 108.800 0.050 0.000 2.622 119 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.206 119 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.206 119 G C 0.718 175.628 174.900 0.017 0.000 1.458 119 G CA 0.755 45.870 45.100 0.027 0.000 0.919 119 G HN 0.517 nan 8.290 nan 0.000 0.508 120 C N 0.354 119.662 119.300 0.013 0.000 2.700 120 C HA 0.472 4.932 4.460 -0.000 0.000 0.397 120 C C 0.946 175.942 174.990 0.009 0.000 1.301 120 C CA -0.668 58.355 59.018 0.009 0.000 2.219 120 C CB 0.329 28.073 27.740 0.006 0.000 2.699 120 C HN 0.470 nan 8.230 nan 0.000 0.669 121 R N 3.193 123.696 120.500 0.006 0.000 2.204 121 R HA 0.250 4.590 4.340 -0.000 0.000 0.341 121 R C -1.883 174.417 176.300 0.001 0.000 1.035 121 R CA -0.760 55.342 56.100 0.004 0.000 0.887 121 R CB 0.408 30.709 30.300 0.002 0.000 1.114 121 R HN 0.697 nan 8.270 nan 0.000 0.473 122 P HA 0.092 nan 4.420 nan 0.000 0.270 122 P C -2.508 174.787 177.300 -0.009 0.000 1.221 122 P CA -0.787 62.310 63.100 -0.005 0.000 0.788 122 P CB -0.265 31.431 31.700 -0.007 0.000 0.904 123 P HA 0.100 nan 4.420 nan 0.000 0.271 123 P C 0.740 178.030 177.300 -0.017 0.000 1.216 123 P CA -0.220 62.871 63.100 -0.014 0.000 0.771 123 P CB 1.313 33.003 31.700 -0.017 0.000 0.864 124 K N 3.129 123.521 120.400 -0.014 0.000 1.969 124 K HA -0.175 4.145 4.320 -0.000 0.000 0.216 124 K C 0.808 177.396 176.600 -0.019 0.000 1.048 124 K CA 1.389 57.667 56.287 -0.015 0.000 0.948 124 K CB -0.228 32.266 32.500 -0.011 0.000 0.726 124 K HN 0.426 nan 8.250 nan 0.000 0.442 125 K N -0.787 119.602 120.400 -0.019 0.000 2.035 125 K HA -0.243 4.077 4.320 -0.000 0.000 0.469 125 K C -1.115 175.472 176.600 -0.023 0.000 1.683 125 K CA 1.496 57.770 56.287 -0.022 0.000 0.931 125 K CB -0.312 32.170 32.500 -0.029 0.000 1.373 125 K HN 0.400 nan 8.250 nan 0.000 0.781 126 R N 0.251 120.736 120.500 -0.026 0.000 3.847 126 R HA -0.241 4.099 4.340 -0.000 0.000 0.081 126 R C 0.238 176.526 176.300 -0.020 0.000 0.683 126 R CA 1.694 57.779 56.100 -0.025 0.000 0.705 126 R CB -0.676 29.602 30.300 -0.035 0.000 1.367 126 R HN 0.664 nan 8.270 nan 0.000 0.168 127 R N 1.017 121.508 120.500 -0.015 0.000 2.754 127 R HA 0.144 4.484 4.340 -0.000 0.000 0.186 127 R C -0.649 175.645 176.300 -0.009 0.000 1.398 127 R CA -0.172 55.920 56.100 -0.012 0.000 1.213 127 R CB 0.302 30.596 30.300 -0.011 0.000 1.505 127 R HN 0.464 nan 8.270 nan 0.000 0.720 128 V N 0.000 119.909 119.914 -0.009 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 128 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556