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 1swa_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES XXXNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.889 3.960 -0.118 0.000 0.244 16 G C 0.000 174.837 174.900 -0.106 0.000 0.946 16 G CA 0.000 45.116 45.100 0.026 0.000 0.502 17 I N 1.955 122.274 120.570 -0.418 0.000 2.585 17 I HA 0.121 4.220 4.170 -0.118 0.000 0.254 17 I C 1.111 177.209 176.117 -0.032 0.000 1.129 17 I CA 0.843 61.973 61.300 -0.283 0.000 1.455 17 I CB 0.068 37.680 38.000 -0.646 0.000 1.111 17 I HN -0.001 nan 8.210 nan 0.000 0.433 18 T N 1.682 116.147 114.554 -0.150 0.000 2.902 18 T HA 0.435 4.714 4.350 -0.118 0.000 0.301 18 T C 0.275 174.893 174.700 -0.137 0.000 1.012 18 T CA 0.830 62.850 62.100 -0.134 0.000 1.151 18 T CB 0.631 69.419 68.868 -0.133 0.000 0.946 18 T HN 0.651 nan 8.240 nan 0.000 0.542 19 G N 2.682 111.368 108.800 -0.189 0.000 2.320 19 G HA2 0.190 4.079 3.960 -0.118 0.000 0.274 19 G HA3 0.190 4.079 3.960 -0.118 0.000 0.274 19 G C -0.842 173.808 174.900 -0.416 0.000 1.324 19 G CA -0.911 44.014 45.100 -0.292 0.000 0.957 19 G HN 0.681 nan 8.290 nan 0.000 0.481 20 T N 0.610 114.842 114.554 -0.536 0.000 2.799 20 T HA 0.585 4.864 4.350 -0.118 0.000 0.286 20 T C -1.004 173.101 174.700 -0.991 0.000 0.973 20 T CA 0.304 62.000 62.100 -0.673 0.000 1.035 20 T CB 0.951 69.492 68.868 -0.546 0.000 0.932 20 T HN 0.448 nan 8.240 nan 0.000 0.469 21 W N 1.750 122.463 121.300 -0.978 0.000 2.761 21 W HA 0.621 5.210 4.660 -0.118 0.000 0.340 21 W C -1.112 175.071 176.519 -0.561 0.000 1.072 21 W CA -0.877 56.053 57.345 -0.692 0.000 1.215 21 W CB 1.238 30.238 29.460 -0.766 0.000 1.420 21 W HN 0.579 nan 8.180 nan 0.000 0.519 22 Y N 2.315 122.847 120.300 0.386 0.000 2.462 22 Y HA 0.326 4.805 4.550 -0.119 0.000 0.346 22 Y C 0.397 176.534 175.900 0.395 0.000 0.976 22 Y CA -1.301 56.995 58.100 0.327 0.000 1.044 22 Y CB 1.298 39.841 38.460 0.138 0.000 1.230 22 Y HN 0.407 nan 8.280 nan 0.000 0.455 23 N N 0.914 119.866 118.700 0.421 0.000 2.502 23 N HA 0.114 4.783 4.740 -0.118 0.000 0.280 23 N C 0.552 176.145 175.510 0.138 0.000 1.223 23 N CA -0.807 52.308 53.050 0.109 0.000 0.966 23 N CB 0.740 39.131 38.487 -0.161 0.000 1.203 23 N HN 0.668 nan 8.380 nan 0.000 0.565 24 Q N -0.185 119.659 119.800 0.072 0.000 2.297 24 Q HA 0.001 4.270 4.340 -0.118 0.000 0.204 24 Q C 1.304 177.347 176.000 0.071 0.000 0.962 24 Q CA 0.849 56.695 55.803 0.071 0.000 0.879 24 Q CB -0.337 28.435 28.738 0.057 0.000 0.947 24 Q HN 0.630 nan 8.270 nan 0.000 0.462 25 L N 0.043 121.314 121.223 0.080 0.000 2.465 25 L HA -0.025 4.244 4.340 -0.118 0.000 0.224 25 L C 1.428 178.358 176.870 0.100 0.000 1.145 25 L CA 1.319 56.210 54.840 0.085 0.000 0.834 25 L CB -0.393 41.726 42.059 0.100 0.000 0.944 25 L HN 0.582 nan 8.230 nan 0.000 0.451 26 G N -1.232 107.642 108.800 0.124 0.000 2.475 26 G HA2 -0.267 3.622 3.960 -0.118 0.000 0.209 26 G HA3 -0.267 3.622 3.960 -0.118 0.000 0.209 26 G C 0.491 175.497 174.900 0.175 0.000 1.127 26 G CA 0.140 45.317 45.100 0.129 0.000 0.681 26 G HN 0.304 nan 8.290 nan 0.000 0.517 27 S N 1.422 117.227 115.700 0.174 0.000 2.631 27 S HA 0.385 4.784 4.470 -0.118 0.000 0.311 27 S C 0.298 174.960 174.600 0.103 0.000 1.254 27 S CA 1.331 59.617 58.200 0.144 0.000 1.039 27 S CB 0.649 64.003 63.200 0.257 0.000 0.753 27 S HN 0.843 nan 8.310 nan 0.000 0.494 28 T N 3.266 117.756 114.554 -0.105 0.000 2.893 28 T HA 0.620 4.899 4.350 -0.118 0.000 0.293 28 T C -0.895 173.630 174.700 -0.290 0.000 1.027 28 T CA -0.523 61.505 62.100 -0.121 0.000 0.988 28 T CB 0.891 69.719 68.868 -0.066 0.000 1.043 28 T HN 0.500 nan 8.240 nan 0.000 0.461 29 F N 2.863 122.551 119.950 -0.437 0.000 2.561 29 F HA 0.771 5.228 4.527 -0.117 0.000 0.313 29 F C -1.792 173.803 175.800 -0.342 0.000 1.126 29 F CA -1.277 56.445 58.000 -0.462 0.000 0.918 29 F CB 1.079 39.708 39.000 -0.619 0.000 1.199 29 F HN 0.350 nan 8.300 nan 0.000 0.444 30 I N 6.747 127.119 120.570 -0.331 0.000 2.362 30 I HA 0.556 4.655 4.170 -0.118 0.000 0.289 30 I C -0.646 175.316 176.117 -0.259 0.000 0.994 30 I CA -1.006 60.086 61.300 -0.347 0.000 1.158 30 I CB 1.549 39.418 38.000 -0.219 0.000 1.315 30 I HN 0.668 nan 8.210 nan 0.000 0.451 31 V N 2.174 121.905 119.914 -0.306 0.000 2.914 31 V HA 0.672 4.721 4.120 -0.118 0.000 0.314 31 V C -0.171 175.820 176.094 -0.172 0.000 1.084 31 V CA -0.495 61.676 62.300 -0.214 0.000 0.963 31 V CB 1.892 33.575 31.823 -0.233 0.000 1.025 31 V HN 0.695 nan 8.190 nan 0.000 0.432 32 T N 2.996 117.471 114.554 -0.131 0.000 2.791 32 T HA 0.714 4.993 4.350 -0.118 0.000 0.288 32 T C 0.068 174.710 174.700 -0.098 0.000 0.999 32 T CA 0.064 62.101 62.100 -0.106 0.000 0.952 32 T CB 1.221 70.046 68.868 -0.071 0.000 0.938 32 T HN 1.289 nan 8.240 nan 0.000 0.444 33 A N 3.215 125.949 122.820 -0.143 0.000 2.310 33 A HA 0.703 4.951 4.320 -0.118 0.000 0.300 33 A C 0.858 178.458 177.584 0.028 0.000 1.269 33 A CA -0.529 51.414 52.037 -0.156 0.000 0.909 33 A CB 0.007 18.697 19.000 -0.516 0.000 1.144 33 A HN 0.892 nan 8.150 nan 0.000 0.540 34 G N 0.305 109.197 108.800 0.154 0.000 2.522 34 G HA2 0.495 4.384 3.960 -0.118 0.000 0.304 34 G HA3 0.495 4.384 3.960 -0.118 0.000 0.304 34 G C 1.005 176.005 174.900 0.166 0.000 1.210 34 G CA 0.048 45.217 45.100 0.115 0.000 0.960 34 G HN 1.155 nan 8.290 nan 0.000 0.497 35 A N -0.459 122.414 122.820 0.088 0.000 2.015 35 A HA -0.028 4.221 4.320 -0.118 0.000 0.219 35 A C 1.864 179.460 177.584 0.020 0.000 1.163 35 A CA 2.082 54.162 52.037 0.072 0.000 0.646 35 A CB -0.417 18.606 19.000 0.039 0.000 0.806 35 A HN 0.660 nan 8.150 nan 0.000 0.448 36 D N -1.266 119.138 120.400 0.006 0.000 2.263 36 D HA 0.090 4.659 4.640 -0.118 0.000 0.208 36 D C 1.288 177.512 176.300 -0.126 0.000 0.971 36 D CA 1.828 55.804 54.000 -0.039 0.000 0.867 36 D CB -0.179 40.613 40.800 -0.014 0.000 0.929 36 D HN 0.626 nan 8.370 nan 0.000 0.492 37 G N -1.372 107.315 108.800 -0.188 0.000 2.148 37 G HA2 -0.053 3.836 3.960 -0.118 0.000 0.203 37 G HA3 -0.053 3.836 3.960 -0.118 0.000 0.203 37 G C 0.264 175.105 174.900 -0.100 0.000 0.993 37 G CA 0.155 44.940 45.100 -0.526 0.000 0.661 37 G HN 0.651 nan 8.290 nan 0.000 0.518 38 A N -0.028 122.846 122.820 0.091 0.000 2.327 38 A HA 0.803 5.052 4.320 -0.118 0.000 0.283 38 A C -0.296 177.415 177.584 0.212 0.000 1.127 38 A CA -0.150 51.967 52.037 0.134 0.000 0.810 38 A CB 1.002 20.044 19.000 0.070 0.000 1.066 38 A HN 0.868 nan 8.150 nan 0.000 0.492 39 L N 2.376 123.689 121.223 0.150 0.000 2.333 39 L HA 0.657 4.926 4.340 -0.118 0.000 0.280 39 L C 0.137 177.015 176.870 0.014 0.000 1.004 39 L CA 0.385 55.264 54.840 0.064 0.000 0.820 39 L CB 1.818 43.918 42.059 0.069 0.000 1.247 39 L HN 0.859 nan 8.230 nan 0.000 0.416 40 T N 0.597 115.135 114.554 -0.028 0.000 2.912 40 T HA 0.973 5.252 4.350 -0.118 0.000 0.299 40 T C -0.151 174.515 174.700 -0.058 0.000 1.052 40 T CA -0.412 61.670 62.100 -0.029 0.000 0.996 40 T CB 2.110 70.970 68.868 -0.013 0.000 1.070 40 T HN 0.894 nan 8.240 nan 0.000 0.465 41 G N 1.212 109.982 108.800 -0.050 0.000 2.356 41 G HA2 0.603 4.492 3.960 -0.118 0.000 0.281 41 G HA3 0.603 4.492 3.960 -0.118 0.000 0.281 41 G C -1.089 173.799 174.900 -0.020 0.000 1.246 41 G CA -0.170 44.899 45.100 -0.052 0.000 0.889 41 G HN 1.270 nan 8.290 nan 0.000 0.486 42 T N -2.546 112.006 114.554 -0.005 0.000 2.893 42 T HA 0.661 4.939 4.350 -0.118 0.000 0.291 42 T C -1.627 173.145 174.700 0.120 0.000 1.028 42 T CA -0.571 61.562 62.100 0.054 0.000 0.995 42 T CB 2.433 71.323 68.868 0.036 0.000 1.051 42 T HN 0.918 nan 8.240 nan 0.000 0.470 43 Y N 1.818 122.159 120.300 0.069 0.000 2.328 43 Y HA 0.520 4.999 4.550 -0.118 0.000 0.333 43 Y C -0.208 175.856 175.900 0.274 0.000 0.958 43 Y CA -0.815 57.366 58.100 0.136 0.000 1.167 43 Y CB 1.321 39.821 38.460 0.068 0.000 1.151 43 Y HN 0.979 nan 8.280 nan 0.000 0.470 44 E N 2.970 123.224 120.200 0.089 0.000 2.195 44 E HA 0.656 4.935 4.350 -0.118 0.000 0.271 44 E C -1.194 175.493 176.600 0.145 0.000 0.923 44 E CA -0.600 55.895 56.400 0.158 0.000 0.790 44 E CB 1.717 31.449 29.700 0.055 0.000 1.155 44 E HN 0.454 nan 8.360 nan 0.000 0.402 50 A N 1.545 124.279 122.820 -0.145 0.000 1.940 50 A HA -0.273 3.976 4.320 -0.118 0.000 0.221 50 A C 1.643 179.059 177.584 -0.281 0.000 1.190 50 A CA 2.365 54.286 52.037 -0.193 0.000 0.647 50 A CB -0.841 17.997 19.000 -0.270 0.000 0.821 50 A HN 0.825 nan 8.150 nan 0.000 0.457 51 E N 0.051 120.023 120.200 -0.380 0.000 2.219 51 E HA -0.091 4.188 4.350 -0.118 0.000 0.198 51 E C 1.451 177.968 176.600 -0.139 0.000 0.998 51 E CA 1.440 57.637 56.400 -0.338 0.000 0.818 51 E CB -0.083 29.471 29.700 -0.242 0.000 0.741 51 E HN 0.598 nan 8.360 nan 0.000 0.477 52 S N -0.377 115.278 115.700 -0.074 0.000 2.602 52 S HA 0.261 4.660 4.470 -0.118 0.000 0.240 52 S C 0.157 174.828 174.600 0.118 0.000 0.992 52 S CA -0.387 57.873 58.200 0.099 0.000 0.971 52 S CB 0.515 63.815 63.200 0.167 0.000 0.855 52 S HN 0.031 nan 8.310 nan 0.000 0.481 53 R N 1.209 121.636 120.500 -0.122 0.000 2.368 53 R HA 0.587 4.856 4.340 -0.118 0.000 0.302 53 R C -1.493 174.664 176.300 -0.239 0.000 1.002 53 R CA -0.252 55.835 56.100 -0.022 0.000 0.929 53 R CB 0.826 31.117 30.300 -0.015 0.000 1.073 53 R HN 0.229 nan 8.270 nan 0.000 0.464 54 Y N 0.029 120.431 120.300 0.171 0.000 2.524 54 Y HA 0.271 4.751 4.550 -0.117 0.000 0.347 54 Y C -0.089 175.830 175.900 0.031 0.000 1.005 54 Y CA -1.076 57.079 58.100 0.092 0.000 1.025 54 Y CB 1.358 39.833 38.460 0.024 0.000 1.275 54 Y HN 0.167 nan 8.280 nan 0.000 0.460 55 V N 4.361 124.360 119.914 0.141 0.000 2.637 55 V HA 0.263 4.312 4.120 -0.118 0.000 0.296 55 V C -0.244 175.861 176.094 0.018 0.000 1.046 55 V CA -0.198 62.137 62.300 0.058 0.000 1.066 55 V CB 0.524 32.367 31.823 0.034 0.000 0.968 55 V HN 0.585 nan 8.190 nan 0.000 0.483 56 L N 3.330 124.553 121.223 -0.000 0.000 2.354 56 L HA 0.980 5.248 4.340 -0.118 0.000 0.269 56 L C -0.412 176.457 176.870 -0.002 0.000 1.005 56 L CA -0.162 54.666 54.840 -0.019 0.000 0.819 56 L CB 2.277 44.273 42.059 -0.107 0.000 1.311 56 L HN 0.500 nan 8.230 nan 0.000 0.423 57 T N 0.806 115.390 114.554 0.049 0.000 2.933 57 T HA 0.896 5.175 4.350 -0.118 0.000 0.305 57 T C -0.452 174.323 174.700 0.125 0.000 1.092 57 T CA 0.149 62.284 62.100 0.058 0.000 1.008 57 T CB 1.389 70.281 68.868 0.041 0.000 1.102 57 T HN 1.299 nan 8.240 nan 0.000 0.469 58 G N 2.855 111.731 108.800 0.126 0.000 2.619 58 G HA2 0.717 4.606 3.960 -0.118 0.000 0.305 58 G HA3 0.717 4.606 3.960 -0.118 0.000 0.305 58 G C -1.966 173.031 174.900 0.162 0.000 1.330 58 G CA -0.801 44.411 45.100 0.187 0.000 0.789 58 G HN 0.704 nan 8.290 nan 0.000 0.487 59 R N -1.074 119.539 120.500 0.188 0.000 2.771 59 R HA 0.589 4.858 4.340 -0.118 0.000 0.274 59 R C -1.651 174.798 176.300 0.248 0.000 0.987 59 R CA -0.689 55.511 56.100 0.168 0.000 0.908 59 R CB 1.874 32.218 30.300 0.074 0.000 1.213 59 R HN 0.873 nan 8.270 nan 0.000 0.468 60 Y N -2.070 118.259 120.300 0.049 0.000 2.588 60 Y HA 0.420 4.898 4.550 -0.119 0.000 0.343 60 Y C -0.802 175.120 175.900 0.037 0.000 1.065 60 Y CA -1.617 56.513 58.100 0.049 0.000 1.038 60 Y CB 1.135 39.614 38.460 0.032 0.000 1.297 60 Y HN 0.458 nan 8.280 nan 0.000 0.467 61 D N 1.590 121.976 120.400 -0.024 0.000 2.342 61 D HA 0.104 4.673 4.640 -0.118 0.000 0.260 61 D C 0.670 176.862 176.300 -0.181 0.000 1.278 61 D CA 0.500 54.438 54.000 -0.104 0.000 0.910 61 D CB 0.835 41.659 40.800 0.041 0.000 1.079 61 D HN 0.684 nan 8.370 nan 0.000 0.496 62 S N 2.295 117.754 115.700 -0.401 0.000 2.650 62 S HA 0.218 4.617 4.470 -0.118 0.000 0.219 62 S C 0.786 175.372 174.600 -0.023 0.000 0.960 62 S CA -0.143 57.916 58.200 -0.235 0.000 0.925 62 S CB 0.210 63.225 63.200 -0.309 0.000 0.775 62 S HN 0.468 nan 8.310 nan 0.000 0.525 63 A N 2.577 125.392 122.820 -0.009 0.000 3.317 63 A HA 0.577 4.826 4.320 -0.118 0.000 0.307 63 A C -2.608 175.003 177.584 0.044 0.000 1.003 63 A CA -1.288 50.764 52.037 0.025 0.000 0.882 63 A CB 0.461 19.465 19.000 0.006 0.000 1.136 63 A HN 0.379 nan 8.150 nan 0.000 0.488 64 P HA 0.449 nan 4.420 nan 0.000 0.274 64 P C 0.472 177.812 177.300 0.066 0.000 1.246 64 P CA 0.004 63.154 63.100 0.083 0.000 0.795 64 P CB 0.972 32.748 31.700 0.126 0.000 1.006 65 A N 1.283 124.138 122.820 0.058 0.000 2.387 65 A HA 0.272 4.521 4.320 -0.118 0.000 0.251 65 A C 1.232 178.847 177.584 0.051 0.000 1.113 65 A CA 0.646 52.711 52.037 0.047 0.000 0.794 65 A CB -0.802 18.222 19.000 0.040 0.000 1.069 65 A HN 0.633 nan 8.150 nan 0.000 0.506 66 T N -1.560 113.019 114.554 0.042 0.000 3.023 66 T HA 0.084 4.363 4.350 -0.118 0.000 0.253 66 T C 0.720 175.444 174.700 0.038 0.000 1.038 66 T CA 0.636 62.762 62.100 0.043 0.000 0.962 66 T CB -0.228 68.662 68.868 0.038 0.000 1.018 66 T HN 0.761 nan 8.240 nan 0.000 0.521 67 D N 2.339 122.760 120.400 0.034 0.000 2.357 67 D HA 0.084 4.653 4.640 -0.118 0.000 0.216 67 D C 1.726 178.044 176.300 0.029 0.000 0.973 67 D CA 1.084 55.102 54.000 0.029 0.000 0.912 67 D CB -0.870 39.946 40.800 0.027 0.000 0.900 67 D HN 0.581 nan 8.370 nan 0.000 0.501 68 G N -1.377 107.444 108.800 0.035 0.000 2.168 68 G HA2 -0.225 3.664 3.960 -0.118 0.000 0.197 68 G HA3 -0.225 3.664 3.960 -0.118 0.000 0.197 68 G C 0.220 175.140 174.900 0.032 0.000 0.997 68 G CA 0.034 45.153 45.100 0.031 0.000 0.658 68 G HN 0.405 nan 8.290 nan 0.000 0.513 69 S N 0.790 116.514 115.700 0.039 0.000 2.562 69 S HA 0.534 4.933 4.470 -0.118 0.000 0.281 69 S C 1.267 175.901 174.600 0.057 0.000 1.333 69 S CA 0.345 58.571 58.200 0.044 0.000 1.052 69 S CB 1.071 64.299 63.200 0.046 0.000 0.884 69 S HN 1.191 nan 8.310 nan 0.000 0.506 70 G N 1.759 110.591 108.800 0.054 0.000 2.653 70 G HA2 0.334 4.223 3.960 -0.118 0.000 0.265 70 G HA3 0.334 4.223 3.960 -0.118 0.000 0.265 70 G C -0.508 174.468 174.900 0.126 0.000 1.237 70 G CA -0.401 44.740 45.100 0.069 0.000 0.946 70 G HN 0.588 nan 8.290 nan 0.000 0.522 71 T N 0.792 115.467 114.554 0.201 0.000 2.753 71 T HA 0.544 4.823 4.350 -0.118 0.000 0.297 71 T C 0.548 175.386 174.700 0.232 0.000 0.981 71 T CA 0.014 62.264 62.100 0.250 0.000 0.956 71 T CB 1.010 70.100 68.868 0.370 0.000 0.936 71 T HN 0.804 nan 8.240 nan 0.000 0.463 72 A N 4.200 127.127 122.820 0.180 0.000 2.440 72 A HA 0.648 4.897 4.320 -0.118 0.000 0.251 72 A C -0.209 177.495 177.584 0.199 0.000 1.089 72 A CA -0.217 51.916 52.037 0.159 0.000 0.779 72 A CB -0.354 18.712 19.000 0.110 0.000 1.022 72 A HN 0.785 nan 8.150 nan 0.000 0.492 73 L N -0.334 121.009 121.223 0.200 0.000 2.630 73 L HA 1.047 5.316 4.340 -0.118 0.000 0.258 73 L C -0.045 176.944 176.870 0.198 0.000 1.072 73 L CA -0.121 54.863 54.840 0.239 0.000 0.885 73 L CB 1.072 43.306 42.059 0.292 0.000 1.502 73 L HN 1.158 nan 8.230 nan 0.000 0.406 74 G N -1.648 107.296 108.800 0.241 0.000 2.646 74 G HA2 0.658 4.547 3.960 -0.118 0.000 0.291 74 G HA3 0.658 4.547 3.960 -0.118 0.000 0.291 74 G C -2.559 172.533 174.900 0.320 0.000 1.445 74 G CA -0.066 45.132 45.100 0.165 0.000 0.814 74 G HN 1.489 nan 8.290 nan 0.000 0.495 75 W N -0.627 120.718 121.300 0.075 0.000 3.066 75 W HA 0.791 5.381 4.660 -0.116 0.000 0.330 75 W C -1.207 175.386 176.519 0.124 0.000 1.253 75 W CA -1.199 56.159 57.345 0.022 0.000 1.187 75 W CB 0.923 30.304 29.460 -0.132 0.000 1.434 75 W HN 0.628 nan 8.180 nan 0.000 0.572 76 T N 1.785 116.506 114.554 0.278 0.000 2.876 76 T HA 0.644 4.923 4.350 -0.118 0.000 0.289 76 T C -1.494 173.274 174.700 0.114 0.000 1.014 76 T CA -0.667 61.522 62.100 0.148 0.000 0.986 76 T CB 1.877 70.770 68.868 0.041 0.000 1.021 76 T HN 0.465 nan 8.240 nan 0.000 0.458 77 V N 2.047 121.929 119.914 -0.053 0.000 2.483 77 V HA 0.739 4.788 4.120 -0.118 0.000 0.297 77 V C -0.022 175.702 176.094 -0.618 0.000 1.027 77 V CA -1.001 61.053 62.300 -0.410 0.000 0.855 77 V CB 1.535 32.809 31.823 -0.914 0.000 0.995 77 V HN 1.119 nan 8.190 nan 0.000 0.424 78 A N 3.877 126.451 122.820 -0.409 0.000 2.301 78 A HA 0.597 4.846 4.320 -0.118 0.000 0.298 78 A C -0.613 176.762 177.584 -0.347 0.000 1.185 78 A CA -0.400 51.451 52.037 -0.309 0.000 0.830 78 A CB 0.277 19.220 19.000 -0.095 0.000 1.112 78 A HN 0.933 nan 8.150 nan 0.000 0.508 79 W N 2.411 123.652 121.300 -0.098 0.000 1.496 79 W HA 0.385 4.974 4.660 -0.119 0.000 0.422 79 W C 0.694 177.265 176.519 0.088 0.000 0.638 79 W CA -0.069 57.153 57.345 -0.206 0.000 2.105 79 W CB 0.171 29.439 29.460 -0.321 0.000 1.639 79 W HN 0.653 nan 8.180 nan 0.000 0.304 80 K N 2.640 123.254 120.400 0.357 0.000 2.443 80 K HA 0.340 4.589 4.320 -0.118 0.000 0.252 80 K C -0.319 176.447 176.600 0.276 0.000 0.933 80 K CA -0.544 55.911 56.287 0.279 0.000 0.792 80 K CB 0.951 33.510 32.500 0.100 0.000 1.185 80 K HN 0.149 nan 8.250 nan 0.000 0.425 81 N N 1.674 120.467 118.700 0.154 0.000 3.283 81 N HA 0.244 4.912 4.740 -0.118 0.000 0.338 81 N C -0.093 175.385 175.510 -0.053 0.000 1.517 81 N CA -0.794 52.258 53.050 0.005 0.000 0.733 81 N CB 0.019 38.415 38.487 -0.151 0.000 1.797 81 N HN 0.450 nan 8.380 nan 0.000 0.637 82 N N -1.127 117.462 118.700 -0.185 0.000 2.520 82 N HA -0.036 4.633 4.740 -0.118 0.000 0.185 82 N C 0.204 175.371 175.510 -0.571 0.000 1.068 82 N CA 1.053 53.823 53.050 -0.467 0.000 0.911 82 N CB -0.176 37.849 38.487 -0.769 0.000 0.961 82 N HN 0.517 nan 8.380 nan 0.000 0.446 83 Y N -0.065 120.216 120.300 -0.031 0.000 2.581 83 Y HA 0.275 4.753 4.550 -0.119 0.000 0.271 83 Y C 0.692 176.595 175.900 0.005 0.000 1.100 83 Y CA -0.345 57.745 58.100 -0.016 0.000 1.281 83 Y CB 0.529 38.973 38.460 -0.028 0.000 1.237 83 Y HN -0.083 nan 8.280 nan 0.000 0.514 84 R N -0.268 120.329 120.500 0.162 0.000 2.817 84 R HA 0.573 4.842 4.340 -0.118 0.000 0.268 84 R C -1.646 174.718 176.300 0.105 0.000 1.027 84 R CA -1.064 55.112 56.100 0.126 0.000 0.928 84 R CB 1.060 31.454 30.300 0.156 0.000 1.228 84 R HN -0.197 nan 8.270 nan 0.000 0.469 85 N N -0.304 118.409 118.700 0.022 0.000 2.571 85 N HA 0.289 4.958 4.740 -0.118 0.000 0.286 85 N C -0.952 174.426 175.510 -0.219 0.000 1.138 85 N CA -0.366 52.617 53.050 -0.112 0.000 0.859 85 N CB 2.154 40.476 38.487 -0.275 0.000 1.414 85 N HN 0.791 nan 8.380 nan 0.000 0.529 86 A N 2.064 124.852 122.820 -0.054 0.000 2.251 86 A HA 0.117 4.366 4.320 -0.118 0.000 0.209 86 A C 0.190 177.798 177.584 0.040 0.000 1.187 86 A CA 0.279 52.306 52.037 -0.017 0.000 0.823 86 A CB -0.527 18.478 19.000 0.008 0.000 0.846 86 A HN 0.805 nan 8.150 nan 0.000 0.486 87 H N 0.079 119.206 119.070 0.094 0.000 2.770 87 H HA -0.146 4.338 4.556 -0.119 0.000 0.309 87 H C -0.127 175.237 175.328 0.059 0.000 1.206 87 H CA 0.755 56.840 56.048 0.062 0.000 1.147 87 H CB -2.187 27.596 29.762 0.035 0.000 1.422 87 H HN 0.705 nan 8.280 nan 0.000 0.420 88 S N -1.740 114.063 115.700 0.171 0.000 2.607 88 S HA 0.934 5.333 4.470 -0.118 0.000 0.273 88 S C -0.453 174.263 174.600 0.194 0.000 1.148 88 S CA -0.494 57.805 58.200 0.165 0.000 0.833 88 S CB 3.230 66.516 63.200 0.143 0.000 1.130 88 S HN 0.755 nan 8.310 nan 0.000 0.470 89 A N 0.686 123.584 122.820 0.130 0.000 2.455 89 A HA 0.830 5.079 4.320 -0.118 0.000 0.300 89 A C -0.657 176.916 177.584 -0.018 0.000 1.040 89 A CA -0.658 51.373 52.037 -0.010 0.000 0.697 89 A CB 1.740 20.710 19.000 -0.049 0.000 1.265 89 A HN 0.705 nan 8.150 nan 0.000 0.407 90 T N 1.917 116.392 114.554 -0.132 0.000 2.829 90 T HA 0.719 4.998 4.350 -0.118 0.000 0.280 90 T C -0.098 174.385 174.700 -0.362 0.000 0.999 90 T CA -0.024 61.903 62.100 -0.290 0.000 0.983 90 T CB 1.336 69.890 68.868 -0.524 0.000 0.968 90 T HN 1.020 nan 8.240 nan 0.000 0.446 91 T N 0.478 114.815 114.554 -0.362 0.000 2.807 91 T HA 0.580 4.859 4.350 -0.118 0.000 0.279 91 T C -0.905 173.560 174.700 -0.391 0.000 0.993 91 T CA -0.862 61.086 62.100 -0.254 0.000 0.970 91 T CB 0.985 69.778 68.868 -0.126 0.000 0.950 91 T HN 0.527 nan 8.240 nan 0.000 0.441 92 W N 2.158 123.137 121.300 -0.534 0.000 2.376 92 W HA 0.535 5.128 4.660 -0.113 0.000 0.312 92 W C 0.134 176.352 176.519 -0.501 0.000 1.060 92 W CA -0.839 56.132 57.345 -0.624 0.000 1.221 92 W CB 1.990 30.579 29.460 -1.451 0.000 1.281 92 W HN 0.674 nan 8.180 nan 0.000 0.456 93 S N 2.387 118.054 115.700 -0.056 0.000 2.498 93 S HA 0.852 5.251 4.470 -0.118 0.000 0.317 93 S C -0.013 174.612 174.600 0.042 0.000 1.090 93 S CA -0.079 58.112 58.200 -0.015 0.000 1.089 93 S CB 1.072 64.264 63.200 -0.013 0.000 0.997 93 S HN 0.716 nan 8.310 nan 0.000 0.470 94 G N 2.951 111.798 108.800 0.078 0.000 2.578 94 G HA2 0.568 4.456 3.960 -0.118 0.000 0.302 94 G HA3 0.568 4.456 3.960 -0.118 0.000 0.302 94 G C -2.128 172.859 174.900 0.145 0.000 1.243 94 G CA -0.767 44.406 45.100 0.122 0.000 0.843 94 G HN 0.798 nan 8.290 nan 0.000 0.486 95 Q N -1.307 118.589 119.800 0.159 0.000 2.379 95 Q HA 0.606 4.875 4.340 -0.118 0.000 0.278 95 Q C -1.917 174.192 176.000 0.182 0.000 1.068 95 Q CA -1.065 54.837 55.803 0.166 0.000 0.816 95 Q CB 2.753 31.565 28.738 0.123 0.000 1.387 95 Q HN 0.672 nan 8.270 nan 0.000 0.413 96 Y N 1.539 121.879 120.300 0.067 0.000 2.327 96 Y HA 0.515 4.994 4.550 -0.119 0.000 0.336 96 Y C -1.367 174.579 175.900 0.076 0.000 1.035 96 Y CA -0.580 57.542 58.100 0.035 0.000 1.165 96 Y CB 1.232 39.694 38.460 0.003 0.000 1.181 96 Y HN 0.499 nan 8.280 nan 0.000 0.494 97 V N 7.866 127.454 119.914 -0.542 0.000 2.349 97 V HA 0.476 4.524 4.120 -0.118 0.000 0.284 97 V C 0.659 176.355 176.094 -0.664 0.000 1.014 97 V CA -0.362 61.658 62.300 -0.466 0.000 0.826 97 V CB 0.715 32.446 31.823 -0.152 0.000 1.009 97 V HN 1.068 nan 8.190 nan 0.000 0.431 98 G N 2.681 111.055 108.800 -0.710 0.000 2.553 98 G HA2 0.697 4.586 3.960 -0.118 0.000 0.278 98 G HA3 0.697 4.586 3.960 -0.118 0.000 0.278 98 G C 0.443 175.301 174.900 -0.071 0.000 1.349 98 G CA 0.413 45.308 45.100 -0.342 0.000 1.037 98 G HN 1.525 nan 8.290 nan 0.000 0.508 99 G N -1.866 106.956 108.800 0.036 0.000 2.428 99 G HA2 0.331 4.220 3.960 -0.118 0.000 0.202 99 G HA3 0.331 4.220 3.960 -0.118 0.000 0.202 99 G C 1.079 176.005 174.900 0.043 0.000 1.247 99 G CA 0.865 45.988 45.100 0.037 0.000 1.020 99 G HN 1.693 nan 8.290 nan 0.000 0.529 100 A N -0.508 122.331 122.820 0.031 0.000 1.828 100 A HA 0.229 4.478 4.320 -0.118 0.000 0.215 100 A C 1.729 179.334 177.584 0.036 0.000 1.203 100 A CA 2.620 54.673 52.037 0.027 0.000 0.614 100 A CB -0.544 18.468 19.000 0.020 0.000 0.844 100 A HN 1.547 nan 8.150 nan 0.000 0.445 101 E N 0.859 121.084 120.200 0.042 0.000 2.594 101 E HA 0.449 4.728 4.350 -0.118 0.000 0.300 101 E C 0.122 176.776 176.600 0.091 0.000 1.568 101 E CA 0.152 56.589 56.400 0.062 0.000 1.811 101 E CB -1.276 28.456 29.700 0.055 0.000 1.458 101 E HN 0.513 nan 8.360 nan 0.000 0.470 102 A N 2.471 125.354 122.820 0.106 0.000 2.565 102 A HA 0.338 4.587 4.320 -0.118 0.000 0.237 102 A C -0.044 177.752 177.584 0.353 0.000 1.053 102 A CA 0.260 52.399 52.037 0.169 0.000 0.755 102 A CB 0.099 19.254 19.000 0.258 0.000 0.980 102 A HN 0.548 nan 8.150 nan 0.000 0.506 103 R N 1.111 121.785 120.500 0.290 0.000 2.739 103 R HA 0.728 4.997 4.340 -0.118 0.000 0.271 103 R C -1.536 174.863 176.300 0.164 0.000 1.010 103 R CA -0.763 55.558 56.100 0.369 0.000 0.897 103 R CB 1.416 31.863 30.300 0.246 0.000 1.236 103 R HN 0.465 nan 8.270 nan 0.000 0.466 104 I N 1.857 122.517 120.570 0.150 0.000 2.362 104 I HA 0.321 4.420 4.170 -0.118 0.000 0.289 104 I C -0.702 175.595 176.117 0.300 0.000 0.994 104 I CA -0.939 60.440 61.300 0.131 0.000 1.158 104 I CB 1.645 39.620 38.000 -0.041 0.000 1.315 104 I HN 0.455 nan 8.210 nan 0.000 0.451 105 N N 5.057 123.896 118.700 0.232 0.000 2.419 105 N HA 0.476 5.144 4.740 -0.118 0.000 0.277 105 N C -0.435 175.228 175.510 0.256 0.000 1.006 105 N CA -0.249 52.940 53.050 0.231 0.000 0.923 105 N CB 2.100 40.675 38.487 0.147 0.000 1.140 105 N HN 0.646 nan 8.380 nan 0.000 0.488 106 T N -1.233 113.511 114.554 0.317 0.000 2.896 106 T HA 0.415 4.694 4.350 -0.118 0.000 0.297 106 T C -0.689 174.161 174.700 0.250 0.000 1.108 106 T CA -0.949 61.329 62.100 0.297 0.000 1.004 106 T CB 2.175 71.310 68.868 0.446 0.000 1.159 106 T HN 0.175 nan 8.240 nan 0.000 0.499 107 Q N 1.424 121.303 119.800 0.133 0.000 2.274 107 Q HA 0.416 4.685 4.340 -0.118 0.000 0.260 107 Q C -0.888 175.092 176.000 -0.033 0.000 0.974 107 Q CA -0.724 55.077 55.803 -0.003 0.000 0.876 107 Q CB 2.220 30.923 28.738 -0.058 0.000 1.297 107 Q HN 0.853 nan 8.270 nan 0.000 0.446 108 W N 2.342 123.532 121.300 -0.183 0.000 2.882 108 W HA 0.712 5.301 4.660 -0.119 0.000 0.345 108 W C -1.842 174.483 176.519 -0.323 0.000 1.125 108 W CA -1.048 56.042 57.345 -0.424 0.000 1.167 108 W CB 0.757 29.704 29.460 -0.855 0.000 1.431 108 W HN 0.384 nan 8.180 nan 0.000 0.543 109 L N 3.535 124.769 121.223 0.018 0.000 2.362 109 L HA 0.479 4.748 4.340 -0.118 0.000 0.275 109 L C -0.861 176.058 176.870 0.082 0.000 0.998 109 L CA -1.082 53.779 54.840 0.036 0.000 0.820 109 L CB 1.870 43.897 42.059 -0.053 0.000 1.270 109 L HN 0.341 nan 8.230 nan 0.000 0.415 110 L N 2.565 123.893 121.223 0.175 0.000 2.349 110 L HA 0.650 4.919 4.340 -0.118 0.000 0.278 110 L C -0.590 176.299 176.870 0.031 0.000 0.996 110 L CA 0.289 55.160 54.840 0.052 0.000 0.825 110 L CB 1.909 43.968 42.059 -0.001 0.000 1.243 110 L HN 0.438 nan 8.230 nan 0.000 0.412 111 T N 3.183 117.741 114.554 0.008 0.000 2.823 111 T HA 0.598 4.877 4.350 -0.118 0.000 0.279 111 T C -0.308 174.398 174.700 0.010 0.000 0.998 111 T CA -0.403 61.696 62.100 -0.002 0.000 0.994 111 T CB 1.262 70.126 68.868 -0.008 0.000 0.960 111 T HN 0.693 nan 8.240 nan 0.000 0.448 112 S N 1.546 117.242 115.700 -0.006 0.000 2.475 112 S HA 0.593 4.992 4.470 -0.118 0.000 0.298 112 S C 0.731 175.331 174.600 0.000 0.000 1.119 112 S CA -0.895 57.309 58.200 0.007 0.000 1.085 112 S CB 1.386 64.576 63.200 -0.016 0.000 1.028 112 S HN 0.913 nan 8.310 nan 0.000 0.489 113 G N 2.329 111.145 108.800 0.026 0.000 2.299 113 G HA2 0.417 4.306 3.960 -0.118 0.000 0.256 113 G HA3 0.417 4.306 3.960 -0.118 0.000 0.256 113 G C 0.202 175.084 174.900 -0.029 0.000 1.259 113 G CA -0.108 44.993 45.100 0.001 0.000 0.943 113 G HN 0.699 nan 8.290 nan 0.000 0.479 114 T N -0.681 113.848 114.554 -0.042 0.000 2.887 114 T HA 0.747 5.026 4.350 -0.118 0.000 0.292 114 T C 0.531 175.206 174.700 -0.043 0.000 1.087 114 T CA -0.098 61.969 62.100 -0.055 0.000 1.009 114 T CB 1.604 70.422 68.868 -0.082 0.000 1.203 114 T HN 0.786 nan 8.240 nan 0.000 0.518 115 T N -0.501 114.030 114.554 -0.038 0.000 2.816 115 T HA 0.353 4.632 4.350 -0.118 0.000 0.282 115 T C 1.032 175.729 174.700 -0.005 0.000 0.993 115 T CA -0.267 61.822 62.100 -0.020 0.000 0.994 115 T CB 0.474 69.335 68.868 -0.012 0.000 1.025 115 T HN 0.684 nan 8.240 nan 0.000 0.529 116 E N 0.894 121.099 120.200 0.009 0.000 2.085 116 E HA -0.036 4.243 4.350 -0.118 0.000 0.194 116 E C 2.430 179.062 176.600 0.054 0.000 0.994 116 E CA 1.575 57.991 56.400 0.026 0.000 0.801 116 E CB -0.904 28.811 29.700 0.025 0.000 0.743 116 E HN 0.786 nan 8.360 nan 0.000 0.453 117 A N 1.136 123.990 122.820 0.057 0.000 1.986 117 A HA -0.205 4.044 4.320 -0.118 0.000 0.220 117 A C 1.548 179.226 177.584 0.156 0.000 1.171 117 A CA 1.669 53.765 52.037 0.098 0.000 0.640 117 A CB -0.292 18.753 19.000 0.076 0.000 0.811 117 A HN 0.153 nan 8.150 nan 0.000 0.451 118 N N -0.956 117.777 118.700 0.055 0.000 2.203 118 N HA 0.259 4.928 4.740 -0.118 0.000 0.207 118 N C 1.304 176.692 175.510 -0.204 0.000 1.130 118 N CA 0.745 53.747 53.050 -0.080 0.000 0.861 118 N CB 0.288 38.712 38.487 -0.106 0.000 1.005 118 N HN 0.433 nan 8.380 nan 0.000 0.507 119 A N 1.153 123.947 122.820 -0.043 0.000 2.067 119 A HA -0.099 4.150 4.320 -0.118 0.000 0.219 119 A C 1.876 179.427 177.584 -0.055 0.000 1.158 119 A CA 0.508 52.514 52.037 -0.051 0.000 0.661 119 A CB -0.847 18.164 19.000 0.019 0.000 0.801 119 A HN 0.603 nan 8.150 nan 0.000 0.452 120 W N 1.183 122.479 121.300 -0.007 0.000 2.421 120 W HA -0.092 4.564 4.660 -0.008 0.000 0.270 120 W C 0.613 177.127 176.519 -0.009 0.000 1.233 120 W CA 1.143 58.483 57.345 -0.009 0.000 1.226 120 W CB -0.473 28.982 29.460 -0.009 0.000 1.121 120 W HN 0.497 nan 8.180 nan 0.000 0.579 121 K N 1.082 120.967 120.400 -0.857 0.000 2.726 121 K HA 0.273 4.522 4.320 -0.118 0.000 0.209 121 K C 1.127 177.481 176.600 -0.410 0.000 1.082 121 K CA 0.501 56.306 56.287 -0.803 0.000 1.081 121 K CB 0.059 31.727 32.500 -1.387 0.000 0.830 121 K HN -0.038 nan 8.250 nan 0.000 0.470 122 S N -0.738 114.814 115.700 -0.246 0.000 2.486 122 S HA 0.028 4.427 4.470 -0.118 0.000 0.220 122 S C 0.507 175.057 174.600 -0.085 0.000 1.011 122 S CA -0.110 58.003 58.200 -0.144 0.000 0.921 122 S CB -0.034 63.108 63.200 -0.098 0.000 0.785 122 S HN 0.177 nan 8.310 nan 0.000 0.517 123 T N 2.676 117.189 114.554 -0.069 0.000 2.786 123 T HA 0.602 4.881 4.350 -0.118 0.000 0.283 123 T C -0.618 174.065 174.700 -0.028 0.000 0.992 123 T CA -0.556 61.524 62.100 -0.034 0.000 0.954 123 T CB 1.440 70.292 68.868 -0.027 0.000 0.934 123 T HN 0.184 nan 8.240 nan 0.000 0.440 124 L N 2.857 124.088 121.223 0.012 0.000 2.360 124 L HA 0.815 5.084 4.340 -0.118 0.000 0.271 124 L C -0.178 176.648 176.870 -0.074 0.000 1.057 124 L CA -0.947 53.906 54.840 0.021 0.000 0.803 124 L CB 1.579 43.736 42.059 0.163 0.000 1.207 124 L HN 0.324 nan 8.230 nan 0.000 0.445 125 V N 0.888 120.619 119.914 -0.304 0.000 2.876 125 V HA 0.986 5.035 4.120 -0.118 0.000 0.312 125 V C -0.230 175.214 176.094 -1.083 0.000 1.085 125 V CA 0.156 62.077 62.300 -0.631 0.000 0.945 125 V CB 1.939 33.547 31.823 -0.359 0.000 1.017 125 V HN 0.883 nan 8.190 nan 0.000 0.428 126 G N 3.419 111.186 108.800 -1.722 0.000 2.490 126 G HA2 0.625 4.514 3.960 -0.118 0.000 0.308 126 G HA3 0.625 4.514 3.960 -0.118 0.000 0.308 126 G C -1.633 172.562 174.900 -1.174 0.000 1.286 126 G CA -0.105 44.146 45.100 -1.416 0.000 0.825 126 G HN 1.459 nan 8.290 nan 0.000 0.479 127 H N -1.563 117.211 119.070 -0.494 0.000 2.928 127 H HA 0.866 5.350 4.556 -0.120 0.000 0.371 127 H C -1.738 173.775 175.328 0.308 0.000 1.186 127 H CA -0.928 55.074 56.048 -0.078 0.000 1.134 127 H CB 3.022 32.754 29.762 -0.050 0.000 1.824 127 H HN 0.479 nan 8.280 nan 0.000 0.554 128 D N -0.041 120.608 120.400 0.415 0.000 2.736 128 D HA 0.357 4.926 4.640 -0.118 0.000 0.223 128 D C -1.145 175.251 176.300 0.160 0.000 1.231 128 D CA -0.417 53.730 54.000 0.244 0.000 0.818 128 D CB 2.883 43.838 40.800 0.258 0.000 1.587 128 D HN 0.689 nan 8.370 nan 0.000 0.463 129 T N 2.007 116.545 114.554 -0.027 0.000 2.812 129 T HA 0.561 4.840 4.350 -0.118 0.000 0.282 129 T C -0.730 173.930 174.700 -0.067 0.000 0.990 129 T CA -0.372 61.762 62.100 0.057 0.000 0.960 129 T CB 0.358 69.304 68.868 0.130 0.000 0.948 129 T HN 0.095 nan 8.240 nan 0.000 0.438 130 F N 2.315 122.467 119.950 0.336 0.000 2.482 130 F HA 0.619 5.075 4.527 -0.119 0.000 0.331 130 F C 1.032 177.189 175.800 0.594 0.000 1.115 130 F CA -0.732 57.535 58.000 0.445 0.000 0.955 130 F CB 2.027 41.305 39.000 0.463 0.000 1.136 130 F HN 0.547 nan 8.300 nan 0.000 0.452 131 T N -1.416 113.597 114.554 0.765 0.000 2.907 131 T HA 0.420 4.699 4.350 -0.118 0.000 0.290 131 T C 0.453 175.362 174.700 0.349 0.000 1.066 131 T CA -0.991 61.478 62.100 0.615 0.000 1.012 131 T CB 2.096 71.163 68.868 0.332 0.000 1.184 131 T HN 0.529 nan 8.240 nan 0.000 0.522 132 K N -0.007 120.354 120.400 -0.066 0.000 2.400 132 K HA 0.247 4.496 4.320 -0.118 0.000 0.194 132 K C 0.459 177.086 176.600 0.045 0.000 1.033 132 K CA 0.296 56.396 56.287 -0.312 0.000 1.021 132 K CB 0.050 32.258 32.500 -0.486 0.000 0.808 132 K HN 0.522 nan 8.250 nan 0.000 0.505 133 V N 0.000 119.966 119.914 0.087 0.000 2.409 133 V HA 0.000 4.049 4.120 -0.118 0.000 0.244 133 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 133 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556