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 1nbx_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTAES XXGNAESRYV 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 3.962 3.960 0.003 0.000 0.244 16 G C 0.000 174.817 174.900 -0.139 0.000 0.946 16 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 17 I N 2.321 122.653 120.570 -0.397 0.000 2.546 17 I HA 0.046 4.218 4.170 0.003 0.000 0.255 17 I C 1.035 177.174 176.117 0.036 0.000 1.163 17 I CA 0.845 62.007 61.300 -0.231 0.000 1.457 17 I CB -0.190 37.463 38.000 -0.580 0.000 1.092 17 I HN 0.010 nan 8.210 nan 0.000 0.434 18 T N 1.695 116.189 114.554 -0.101 0.000 2.928 18 T HA 0.436 4.787 4.350 0.003 0.000 0.305 18 T C 0.340 174.992 174.700 -0.079 0.000 1.035 18 T CA 0.662 62.716 62.100 -0.076 0.000 1.145 18 T CB 0.891 69.701 68.868 -0.097 0.000 0.963 18 T HN 0.644 nan 8.240 nan 0.000 0.545 19 G N 2.176 110.915 108.800 -0.101 0.000 2.350 19 G HA2 0.275 4.236 3.960 0.003 0.000 0.282 19 G HA3 0.275 4.236 3.960 0.003 0.000 0.282 19 G C -1.021 173.726 174.900 -0.254 0.000 1.314 19 G CA -0.945 44.020 45.100 -0.225 0.000 0.915 19 G HN 0.676 nan 8.290 nan 0.000 0.499 20 T N 0.763 115.093 114.554 -0.373 0.000 2.771 20 T HA 0.612 4.963 4.350 0.003 0.000 0.281 20 T C -1.066 173.305 174.700 -0.548 0.000 0.982 20 T CA 0.168 62.055 62.100 -0.356 0.000 0.978 20 T CB 0.855 69.546 68.868 -0.294 0.000 0.930 20 T HN 0.452 nan 8.240 nan 0.000 0.447 21 W N 1.801 122.912 121.300 -0.315 0.000 2.781 21 W HA 0.659 5.324 4.660 0.009 0.000 0.345 21 W C -1.095 175.302 176.519 -0.204 0.000 1.085 21 W CA -0.951 56.308 57.345 -0.143 0.000 1.198 21 W CB 1.296 30.746 29.460 -0.016 0.000 1.423 21 W HN 0.562 nan 8.180 nan 0.000 0.532 22 Y N 2.298 122.924 120.300 0.542 0.000 2.442 22 Y HA 0.265 4.817 4.550 0.003 0.000 0.344 22 Y C 0.533 176.597 175.900 0.273 0.000 0.976 22 Y CA -1.307 57.023 58.100 0.383 0.000 1.040 22 Y CB 1.322 39.913 38.460 0.220 0.000 1.228 22 Y HN 0.393 nan 8.280 nan 0.000 0.451 23 N N 1.636 120.485 118.700 0.249 0.000 2.448 23 N HA 0.024 4.766 4.740 0.003 0.000 0.274 23 N C 0.798 176.314 175.510 0.010 0.000 1.239 23 N CA -0.489 52.448 53.050 -0.188 0.000 0.982 23 N CB 0.700 38.923 38.487 -0.441 0.000 1.199 23 N HN 0.735 nan 8.380 nan 0.000 0.576 24 Q N -0.286 119.479 119.800 -0.059 0.000 2.369 24 Q HA -0.016 4.325 4.340 0.003 0.000 0.206 24 Q C 0.934 176.953 176.000 0.033 0.000 0.963 24 Q CA 1.184 56.991 55.803 0.006 0.000 0.894 24 Q CB -0.485 28.253 28.738 -0.001 0.000 0.965 24 Q HN 0.668 nan 8.270 nan 0.000 0.475 25 L N 0.006 121.256 121.223 0.045 0.000 2.607 25 L HA 0.329 4.671 4.340 0.003 0.000 0.228 25 L C 1.004 177.927 176.870 0.088 0.000 1.123 25 L CA 0.839 55.714 54.840 0.059 0.000 0.890 25 L CB 0.460 42.550 42.059 0.053 0.000 1.103 25 L HN 0.459 nan 8.230 nan 0.000 0.468 26 G N -1.425 107.453 108.800 0.130 0.000 2.141 26 G HA2 -0.257 3.704 3.960 0.003 0.000 0.231 26 G HA3 -0.257 3.704 3.960 0.003 0.000 0.231 26 G C 0.365 175.413 174.900 0.246 0.000 0.984 26 G CA 0.228 45.432 45.100 0.172 0.000 0.660 26 G HN 0.264 nan 8.290 nan 0.000 0.525 27 S N 0.265 116.138 115.700 0.288 0.000 2.592 27 S HA 0.625 5.097 4.470 0.003 0.000 0.271 27 S C 0.376 175.243 174.600 0.446 0.000 1.326 27 S CA 0.316 58.712 58.200 0.327 0.000 1.024 27 S CB 1.455 64.876 63.200 0.369 0.000 0.921 27 S HN 0.406 nan 8.310 nan 0.000 0.527 28 T N 3.069 117.767 114.554 0.240 0.000 2.772 28 T HA 0.495 4.847 4.350 0.003 0.000 0.288 28 T C -1.080 173.581 174.700 -0.064 0.000 0.994 28 T CA -0.194 61.967 62.100 0.102 0.000 0.951 28 T CB -0.085 68.806 68.868 0.039 0.000 0.933 28 T HN 0.332 nan 8.240 nan 0.000 0.447 29 F N 3.148 123.044 119.950 -0.090 0.000 2.403 29 F HA 0.531 5.060 4.527 0.003 0.000 0.355 29 F C 0.095 175.784 175.800 -0.186 0.000 1.119 29 F CA -1.249 56.654 58.000 -0.162 0.000 1.007 29 F CB 0.860 39.717 39.000 -0.239 0.000 1.194 29 F HN 0.402 nan 8.300 nan 0.000 0.443 30 I N 4.745 125.257 120.570 -0.097 0.000 2.307 30 I HA 0.420 4.592 4.170 0.003 0.000 0.289 30 I C -0.759 175.276 176.117 -0.137 0.000 1.021 30 I CA -0.611 60.624 61.300 -0.108 0.000 1.224 30 I CB 0.967 38.897 38.000 -0.115 0.000 1.376 30 I HN 0.180 nan 8.210 nan 0.000 0.470 31 V N 4.909 124.758 119.914 -0.108 0.000 2.540 31 V HA 0.468 4.590 4.120 0.003 0.000 0.302 31 V C -0.053 175.965 176.094 -0.127 0.000 1.035 31 V CA -0.464 61.730 62.300 -0.178 0.000 0.873 31 V CB 2.198 33.857 31.823 -0.273 0.000 0.992 31 V HN 0.669 nan 8.190 nan 0.000 0.428 32 T N 3.834 118.307 114.554 -0.135 0.000 2.792 32 T HA 0.658 5.009 4.350 0.003 0.000 0.280 32 T C -0.026 174.606 174.700 -0.113 0.000 0.990 32 T CA -0.292 61.744 62.100 -0.107 0.000 0.960 32 T CB 1.538 70.361 68.868 -0.075 0.000 0.939 32 T HN 0.893 nan 8.240 nan 0.000 0.439 33 A N 2.912 125.647 122.820 -0.142 0.000 2.260 33 A HA 0.728 5.049 4.320 0.003 0.000 0.312 33 A C 0.780 178.379 177.584 0.025 0.000 1.321 33 A CA -0.643 51.300 52.037 -0.157 0.000 0.928 33 A CB 0.104 18.786 19.000 -0.530 0.000 1.158 33 A HN 0.935 nan 8.150 nan 0.000 0.542 34 G N 0.428 109.314 108.800 0.144 0.000 2.537 34 G HA2 0.480 4.441 3.960 0.003 0.000 0.273 34 G HA3 0.480 4.441 3.960 0.003 0.000 0.273 34 G C 0.993 175.990 174.900 0.161 0.000 1.189 34 G CA 0.091 45.262 45.100 0.119 0.000 0.881 34 G HN 1.221 nan 8.290 nan 0.000 0.535 35 A N -0.173 122.696 122.820 0.082 0.000 2.067 35 A HA 0.063 4.385 4.320 0.003 0.000 0.219 35 A C 1.486 179.074 177.584 0.007 0.000 1.158 35 A CA 1.282 53.356 52.037 0.061 0.000 0.661 35 A CB 0.067 19.086 19.000 0.032 0.000 0.801 35 A HN 0.467 nan 8.150 nan 0.000 0.452 36 D N -1.203 119.192 120.400 -0.009 0.000 2.615 36 D HA 0.344 4.986 4.640 0.003 0.000 0.236 36 D C 1.084 177.306 176.300 -0.129 0.000 1.233 36 D CA 0.754 54.718 54.000 -0.061 0.000 0.829 36 D CB 0.004 40.784 40.800 -0.033 0.000 1.024 36 D HN 0.471 nan 8.370 nan 0.000 0.490 37 G N 0.399 109.053 108.800 -0.243 0.000 2.157 37 G HA2 -0.212 3.750 3.960 0.003 0.000 0.248 37 G HA3 -0.212 3.750 3.960 0.003 0.000 0.248 37 G C 0.560 175.396 174.900 -0.107 0.000 0.979 37 G CA 0.093 44.885 45.100 -0.512 0.000 0.650 37 G HN 0.577 nan 8.290 nan 0.000 0.529 38 A N -0.149 122.724 122.820 0.088 0.000 2.354 38 A HA 0.754 5.076 4.320 0.003 0.000 0.269 38 A C -0.145 177.569 177.584 0.217 0.000 1.109 38 A CA -0.076 52.038 52.037 0.129 0.000 0.800 38 A CB 0.899 19.940 19.000 0.069 0.000 1.045 38 A HN 0.902 nan 8.150 nan 0.000 0.489 39 L N 2.474 123.788 121.223 0.151 0.000 2.313 39 L HA 0.635 4.977 4.340 0.003 0.000 0.283 39 L C 0.549 177.411 176.870 -0.014 0.000 1.013 39 L CA 0.383 55.256 54.840 0.055 0.000 0.816 39 L CB 1.593 43.689 42.059 0.062 0.000 1.236 39 L HN 0.919 nan 8.230 nan 0.000 0.419 40 T N 0.377 114.892 114.554 -0.064 0.000 2.907 40 T HA 1.007 5.359 4.350 0.003 0.000 0.292 40 T C -0.147 174.474 174.700 -0.132 0.000 1.043 40 T CA -0.206 61.848 62.100 -0.078 0.000 1.003 40 T CB 2.316 71.156 68.868 -0.046 0.000 1.084 40 T HN 0.909 nan 8.240 nan 0.000 0.483 41 G N 0.631 109.349 108.800 -0.137 0.000 2.360 41 G HA2 0.572 4.533 3.960 0.003 0.000 0.276 41 G HA3 0.572 4.533 3.960 0.003 0.000 0.276 41 G C -0.913 173.894 174.900 -0.156 0.000 1.256 41 G CA -0.114 44.890 45.100 -0.160 0.000 0.890 41 G HN 1.624 nan 8.290 nan 0.000 0.486 42 T N -2.580 111.865 114.554 -0.181 0.000 2.894 42 T HA 0.864 5.216 4.350 0.003 0.000 0.309 42 T C -0.587 173.947 174.700 -0.277 0.000 1.208 42 T CA 0.197 62.194 62.100 -0.172 0.000 1.016 42 T CB 1.747 70.544 68.868 -0.118 0.000 1.192 42 T HN 2.176 nan 8.240 nan 0.000 0.491 43 A N 1.961 124.596 122.820 -0.308 0.000 2.343 43 A HA 0.862 5.184 4.320 0.003 0.000 0.316 43 A C -0.170 177.271 177.584 -0.239 0.000 1.104 43 A CA -0.793 50.873 52.037 -0.619 0.000 0.768 43 A CB 0.988 19.514 19.000 -0.790 0.000 1.213 43 A HN 1.101 nan 8.150 nan 0.000 0.456 44 E N 1.155 121.207 120.200 -0.245 0.000 2.459 44 E HA 0.685 5.037 4.350 0.003 0.000 0.275 44 E C -0.640 175.966 176.600 0.010 0.000 0.987 44 E CA -0.832 55.548 56.400 -0.033 0.000 0.828 44 E CB 1.046 30.724 29.700 -0.036 0.000 1.428 44 E HN 0.362 nan 8.360 nan 0.000 0.457 49 N N -0.630 118.038 118.700 -0.052 0.000 2.431 49 N HA 0.506 5.248 4.740 0.003 0.000 0.275 49 N C 0.898 176.334 175.510 -0.124 0.000 1.091 49 N CA -0.205 52.788 53.050 -0.095 0.000 0.922 49 N CB 1.438 39.852 38.487 -0.122 0.000 1.666 49 N HN 0.300 nan 8.380 nan 0.000 0.484 50 A N 1.168 123.904 122.820 -0.141 0.000 2.042 50 A HA -0.239 4.082 4.320 0.003 0.000 0.222 50 A C 1.547 178.989 177.584 -0.236 0.000 1.167 50 A CA 1.820 53.778 52.037 -0.132 0.000 0.649 50 A CB -0.671 18.287 19.000 -0.070 0.000 0.809 50 A HN 0.793 nan 8.150 nan 0.000 0.457 51 E N 0.090 120.011 120.200 -0.465 0.000 2.265 51 E HA -0.093 4.258 4.350 0.003 0.000 0.196 51 E C 1.824 178.294 176.600 -0.217 0.000 0.996 51 E CA 1.249 57.329 56.400 -0.534 0.000 0.832 51 E CB -0.095 29.301 29.700 -0.506 0.000 0.756 51 E HN 0.784 nan 8.360 nan 0.000 0.491 52 S N -0.698 114.911 115.700 -0.152 0.000 2.575 52 S HA 0.249 4.720 4.470 0.003 0.000 0.237 52 S C 0.516 175.105 174.600 -0.018 0.000 0.975 52 S CA -0.645 57.544 58.200 -0.019 0.000 0.960 52 S CB 0.312 63.533 63.200 0.035 0.000 0.822 52 S HN -0.064 nan 8.310 nan 0.000 0.472 53 R N 0.756 121.136 120.500 -0.200 0.000 2.312 53 R HA 0.611 4.953 4.340 0.003 0.000 0.311 53 R C -1.725 174.369 176.300 -0.343 0.000 1.004 53 R CA -0.341 55.672 56.100 -0.145 0.000 0.902 53 R CB 0.502 30.743 30.300 -0.098 0.000 1.073 53 R HN 0.358 nan 8.270 nan 0.000 0.457 54 Y N 1.679 121.983 120.300 0.008 0.000 2.553 54 Y HA 0.373 4.925 4.550 0.003 0.000 0.347 54 Y C -0.393 175.441 175.900 -0.109 0.000 1.019 54 Y CA -1.068 57.016 58.100 -0.027 0.000 1.032 54 Y CB 1.768 40.206 38.460 -0.036 0.000 1.284 54 Y HN 0.160 nan 8.280 nan 0.000 0.466 55 V N 3.990 123.935 119.914 0.052 0.000 2.583 55 V HA 0.304 4.425 4.120 0.003 0.000 0.287 55 V C -0.338 175.722 176.094 -0.057 0.000 1.051 55 V CA -0.430 61.855 62.300 -0.025 0.000 1.010 55 V CB 0.825 32.637 31.823 -0.018 0.000 0.988 55 V HN 0.561 nan 8.190 nan 0.000 0.478 56 L N 3.145 124.314 121.223 -0.090 0.000 2.342 56 L HA 0.981 5.323 4.340 0.003 0.000 0.271 56 L C -0.377 176.464 176.870 -0.049 0.000 1.008 56 L CA -0.041 54.751 54.840 -0.079 0.000 0.818 56 L CB 2.145 44.083 42.059 -0.202 0.000 1.296 56 L HN 0.563 nan 8.230 nan 0.000 0.427 57 T N 1.152 115.729 114.554 0.039 0.000 2.933 57 T HA 0.902 5.253 4.350 0.003 0.000 0.305 57 T C -0.427 174.363 174.700 0.151 0.000 1.092 57 T CA 0.182 62.316 62.100 0.056 0.000 1.008 57 T CB 1.331 70.224 68.868 0.042 0.000 1.102 57 T HN 1.334 nan 8.240 nan 0.000 0.469 58 G N 2.863 111.749 108.800 0.143 0.000 2.578 58 G HA2 0.682 4.644 3.960 0.003 0.000 0.302 58 G HA3 0.682 4.644 3.960 0.003 0.000 0.302 58 G C -1.934 173.065 174.900 0.165 0.000 1.243 58 G CA -0.743 44.475 45.100 0.197 0.000 0.843 58 G HN 0.719 nan 8.290 nan 0.000 0.486 59 R N -1.072 119.541 120.500 0.189 0.000 2.774 59 R HA 0.621 4.962 4.340 0.003 0.000 0.272 59 R C -1.622 174.828 176.300 0.249 0.000 1.000 59 R CA -0.655 55.545 56.100 0.167 0.000 0.906 59 R CB 1.596 31.938 30.300 0.071 0.000 1.227 59 R HN 0.912 nan 8.270 nan 0.000 0.468 60 Y N -2.255 118.068 120.300 0.038 0.000 2.615 60 Y HA 0.453 5.005 4.550 0.005 0.000 0.341 60 Y C -0.876 175.038 175.900 0.023 0.000 1.089 60 Y CA -1.546 56.573 58.100 0.032 0.000 1.049 60 Y CB 1.088 39.558 38.460 0.018 0.000 1.296 60 Y HN 0.427 nan 8.280 nan 0.000 0.470 61 D N 1.312 121.733 120.400 0.035 0.000 2.344 61 D HA 0.132 4.774 4.640 0.003 0.000 0.253 61 D C 0.704 176.931 176.300 -0.120 0.000 1.255 61 D CA 0.464 54.423 54.000 -0.069 0.000 0.894 61 D CB 1.028 41.853 40.800 0.041 0.000 1.067 61 D HN 0.690 nan 8.370 nan 0.000 0.492 62 S N 2.363 117.851 115.700 -0.352 0.000 2.607 62 S HA 0.180 4.652 4.470 0.003 0.000 0.224 62 S C 0.854 175.438 174.600 -0.027 0.000 0.969 62 S CA -0.044 58.010 58.200 -0.243 0.000 0.927 62 S CB 0.284 63.285 63.200 -0.330 0.000 0.772 62 S HN 0.478 nan 8.310 nan 0.000 0.533 63 A N 2.477 125.289 122.820 -0.014 0.000 3.266 63 A HA 0.579 4.900 4.320 0.003 0.000 0.310 63 A C -2.527 175.079 177.584 0.037 0.000 1.066 63 A CA -1.294 50.755 52.037 0.021 0.000 0.839 63 A CB 0.494 19.495 19.000 0.002 0.000 1.192 63 A HN 0.341 nan 8.150 nan 0.000 0.496 64 P HA 0.431 nan 4.420 nan 0.000 0.274 64 P C 0.457 177.791 177.300 0.057 0.000 1.260 64 P CA -0.010 63.134 63.100 0.073 0.000 0.793 64 P CB 0.736 32.504 31.700 0.112 0.000 1.048 65 A N 0.268 123.119 122.820 0.052 0.000 2.327 65 A HA 0.374 4.696 4.320 0.003 0.000 0.255 65 A C 1.116 178.727 177.584 0.046 0.000 1.099 65 A CA 0.438 52.499 52.037 0.041 0.000 0.801 65 A CB -0.608 18.413 19.000 0.035 0.000 1.062 65 A HN 0.644 nan 8.150 nan 0.000 0.496 66 T N -2.483 112.094 114.554 0.037 0.000 3.084 66 T HA 0.135 4.486 4.350 0.003 0.000 0.270 66 T C 0.296 175.015 174.700 0.032 0.000 1.008 66 T CA 0.541 62.664 62.100 0.038 0.000 0.900 66 T CB -0.174 68.715 68.868 0.034 0.000 1.084 66 T HN 0.689 nan 8.240 nan 0.000 0.538 67 D N 1.500 121.917 120.400 0.028 0.000 2.371 67 D HA 0.220 4.862 4.640 0.003 0.000 0.234 67 D C 1.723 178.036 176.300 0.023 0.000 1.049 67 D CA 0.629 54.643 54.000 0.023 0.000 0.907 67 D CB -0.784 40.028 40.800 0.020 0.000 0.891 67 D HN 0.557 nan 8.370 nan 0.000 0.531 68 G N -0.878 107.938 108.800 0.028 0.000 2.194 68 G HA2 -0.273 3.689 3.960 0.003 0.000 0.236 68 G HA3 -0.273 3.689 3.960 0.003 0.000 0.236 68 G C 0.501 175.416 174.900 0.024 0.000 0.987 68 G CA 0.139 45.253 45.100 0.024 0.000 0.635 68 G HN 0.440 nan 8.290 nan 0.000 0.520 69 S N 0.595 116.312 115.700 0.029 0.000 2.580 69 S HA 0.519 4.991 4.470 0.003 0.000 0.266 69 S C 1.222 175.847 174.600 0.042 0.000 1.354 69 S CA 0.268 58.486 58.200 0.031 0.000 1.008 69 S CB 1.095 64.316 63.200 0.035 0.000 0.898 69 S HN 1.256 nan 8.310 nan 0.000 0.555 70 G N 0.281 109.104 108.800 0.039 0.000 2.525 70 G HA2 0.478 4.439 3.960 0.003 0.000 0.287 70 G HA3 0.478 4.439 3.960 0.003 0.000 0.287 70 G C -0.849 174.117 174.900 0.110 0.000 1.350 70 G CA -0.528 44.607 45.100 0.058 0.000 1.039 70 G HN 0.581 nan 8.290 nan 0.000 0.513 71 T N 0.681 115.342 114.554 0.179 0.000 2.772 71 T HA 0.578 4.930 4.350 0.003 0.000 0.288 71 T C 0.439 175.245 174.700 0.178 0.000 0.994 71 T CA -0.047 62.178 62.100 0.208 0.000 0.951 71 T CB 1.121 70.172 68.868 0.305 0.000 0.933 71 T HN 0.796 nan 8.240 nan 0.000 0.447 72 A N 3.908 126.808 122.820 0.133 0.000 2.425 72 A HA 0.742 5.064 4.320 0.003 0.000 0.249 72 A C -0.217 177.449 177.584 0.136 0.000 1.084 72 A CA -0.301 51.799 52.037 0.104 0.000 0.781 72 A CB -0.231 18.811 19.000 0.069 0.000 1.019 72 A HN 0.841 nan 8.150 nan 0.000 0.490 73 L N -1.053 120.236 121.223 0.111 0.000 2.765 73 L HA 1.012 5.354 4.340 0.003 0.000 0.263 73 L C -0.157 176.759 176.870 0.076 0.000 1.068 73 L CA -0.107 54.820 54.840 0.144 0.000 0.903 73 L CB 1.226 43.396 42.059 0.186 0.000 1.512 73 L HN 1.174 nan 8.230 nan 0.000 0.404 74 G N -1.327 107.543 108.800 0.117 0.000 2.720 74 G HA2 0.672 4.634 3.960 0.003 0.000 0.295 74 G HA3 0.672 4.634 3.960 0.003 0.000 0.295 74 G C -2.442 172.580 174.900 0.204 0.000 1.437 74 G CA -0.191 44.933 45.100 0.039 0.000 0.886 74 G HN 1.350 nan 8.290 nan 0.000 0.509 75 W N -0.444 120.935 121.300 0.133 0.000 3.042 75 W HA 0.825 5.488 4.660 0.005 0.000 0.342 75 W C -0.956 175.703 176.519 0.234 0.000 1.240 75 W CA -1.336 56.080 57.345 0.117 0.000 1.166 75 W CB 0.965 30.436 29.460 0.019 0.000 1.469 75 W HN 0.589 nan 8.180 nan 0.000 0.579 76 T N 1.583 116.431 114.554 0.490 0.000 2.876 76 T HA 0.642 4.993 4.350 0.003 0.000 0.289 76 T C -1.428 173.459 174.700 0.312 0.000 1.014 76 T CA -0.653 61.657 62.100 0.350 0.000 0.986 76 T CB 1.868 70.832 68.868 0.158 0.000 1.021 76 T HN 0.437 nan 8.240 nan 0.000 0.458 77 V N 2.017 122.050 119.914 0.197 0.000 2.483 77 V HA 0.732 4.854 4.120 0.003 0.000 0.297 77 V C -0.038 175.764 176.094 -0.487 0.000 1.027 77 V CA -1.017 61.159 62.300 -0.207 0.000 0.855 77 V CB 1.551 33.084 31.823 -0.485 0.000 0.995 77 V HN 1.116 nan 8.190 nan 0.000 0.424 78 A N 3.914 126.518 122.820 -0.360 0.000 2.301 78 A HA 0.577 4.898 4.320 0.003 0.000 0.298 78 A C -0.559 176.800 177.584 -0.376 0.000 1.185 78 A CA -0.391 51.469 52.037 -0.294 0.000 0.830 78 A CB 0.236 19.190 19.000 -0.077 0.000 1.112 78 A HN 0.946 nan 8.150 nan 0.000 0.508 79 W N 2.934 124.180 121.300 -0.089 0.000 1.694 79 W HA 0.305 4.967 4.660 0.004 0.000 0.425 79 W C 0.765 177.293 176.519 0.015 0.000 0.615 79 W CA -0.102 57.064 57.345 -0.298 0.000 2.237 79 W CB 0.358 29.607 29.460 -0.353 0.000 1.478 79 W HN 0.495 nan 8.180 nan 0.000 0.427 80 K N 2.913 123.526 120.400 0.355 0.000 2.471 80 K HA 0.208 4.530 4.320 0.003 0.000 0.252 80 K C -0.646 176.158 176.600 0.340 0.000 0.938 80 K CA -0.298 56.179 56.287 0.315 0.000 0.796 80 K CB 1.143 33.727 32.500 0.140 0.000 1.161 80 K HN 0.288 nan 8.250 nan 0.000 0.425 81 N N 1.703 120.524 118.700 0.202 0.000 3.439 81 N HA 0.242 4.983 4.740 0.003 0.000 0.343 81 N C 0.173 175.636 175.510 -0.079 0.000 1.597 81 N CA -0.520 52.517 53.050 -0.022 0.000 0.733 81 N CB -0.090 38.221 38.487 -0.293 0.000 1.973 81 N HN 0.299 nan 8.380 nan 0.000 0.646 82 N N -1.277 117.288 118.700 -0.224 0.000 2.459 82 N HA 0.021 4.763 4.740 0.003 0.000 0.181 82 N C 0.356 175.592 175.510 -0.457 0.000 1.046 82 N CA 0.920 53.730 53.050 -0.401 0.000 0.904 82 N CB -0.221 37.913 38.487 -0.589 0.000 0.964 82 N HN 0.492 nan 8.380 nan 0.000 0.444 83 Y N 0.110 120.377 120.300 -0.056 0.000 2.558 83 Y HA 0.291 4.842 4.550 0.002 0.000 0.273 83 Y C 0.622 176.517 175.900 -0.008 0.000 1.100 83 Y CA -0.078 58.000 58.100 -0.036 0.000 1.276 83 Y CB 0.579 39.005 38.460 -0.056 0.000 1.196 83 Y HN -0.124 nan 8.280 nan 0.000 0.527 84 R N 0.005 120.602 120.500 0.162 0.000 2.774 84 R HA 0.486 4.827 4.340 0.003 0.000 0.272 84 R C -1.749 174.634 176.300 0.138 0.000 1.000 84 R CA -0.975 55.210 56.100 0.142 0.000 0.906 84 R CB 1.463 31.874 30.300 0.185 0.000 1.227 84 R HN -0.159 nan 8.270 nan 0.000 0.468 85 N N 0.228 118.949 118.700 0.035 0.000 2.558 85 N HA 0.298 5.039 4.740 0.003 0.000 0.285 85 N C -0.897 174.474 175.510 -0.232 0.000 1.112 85 N CA -0.290 52.710 53.050 -0.083 0.000 0.857 85 N CB 2.121 40.472 38.487 -0.228 0.000 1.376 85 N HN 0.784 nan 8.380 nan 0.000 0.526 86 A N 2.237 125.013 122.820 -0.074 0.000 2.307 86 A HA 0.169 4.491 4.320 0.003 0.000 0.218 86 A C 0.008 177.596 177.584 0.008 0.000 1.228 86 A CA 0.049 52.048 52.037 -0.063 0.000 0.857 86 A CB -0.503 18.489 19.000 -0.015 0.000 0.897 86 A HN 0.782 nan 8.150 nan 0.000 0.495 87 H N 0.282 119.414 119.070 0.103 0.000 2.692 87 H HA -0.149 4.408 4.556 0.002 0.000 0.316 87 H C -0.137 175.238 175.328 0.079 0.000 1.176 87 H CA 0.820 56.914 56.048 0.076 0.000 1.142 87 H CB -2.271 27.520 29.762 0.048 0.000 1.475 87 H HN 0.723 nan 8.280 nan 0.000 0.423 88 S N -1.812 114.011 115.700 0.206 0.000 2.570 88 S HA 0.929 5.401 4.470 0.003 0.000 0.270 88 S C -0.502 174.235 174.600 0.229 0.000 1.149 88 S CA -0.510 57.813 58.200 0.205 0.000 0.837 88 S CB 3.144 66.468 63.200 0.207 0.000 1.124 88 S HN 0.829 nan 8.310 nan 0.000 0.465 89 A N 0.694 123.615 122.820 0.168 0.000 2.515 89 A HA 0.866 5.187 4.320 0.003 0.000 0.298 89 A C -0.684 176.936 177.584 0.060 0.000 1.059 89 A CA -0.718 51.345 52.037 0.043 0.000 0.698 89 A CB 1.779 20.776 19.000 -0.005 0.000 1.289 89 A HN 0.744 nan 8.150 nan 0.000 0.404 90 T N 1.831 116.372 114.554 -0.021 0.000 2.829 90 T HA 0.722 5.074 4.350 0.003 0.000 0.280 90 T C -0.147 174.440 174.700 -0.189 0.000 0.999 90 T CA -0.033 61.965 62.100 -0.170 0.000 0.983 90 T CB 1.396 70.018 68.868 -0.411 0.000 0.968 90 T HN 1.057 nan 8.240 nan 0.000 0.446 91 T N 0.317 114.740 114.554 -0.219 0.000 2.841 91 T HA 0.637 4.988 4.350 0.003 0.000 0.283 91 T C -1.054 173.516 174.700 -0.216 0.000 1.000 91 T CA -0.864 61.189 62.100 -0.079 0.000 0.977 91 T CB 1.147 70.007 68.868 -0.014 0.000 0.979 91 T HN 0.536 nan 8.240 nan 0.000 0.446 92 W N 1.764 122.879 121.300 -0.308 0.000 2.529 92 W HA 0.583 5.242 4.660 -0.003 0.000 0.321 92 W C -0.020 176.234 176.519 -0.442 0.000 1.047 92 W CA -0.872 56.213 57.345 -0.433 0.000 1.216 92 W CB 2.237 31.095 29.460 -1.002 0.000 1.357 92 W HN 0.714 nan 8.180 nan 0.000 0.489 93 S N 2.022 117.690 115.700 -0.053 0.000 2.519 93 S HA 0.872 5.344 4.470 0.003 0.000 0.309 93 S C -0.113 174.468 174.600 -0.031 0.000 1.100 93 S CA 0.018 58.187 58.200 -0.052 0.000 1.059 93 S CB 1.281 64.466 63.200 -0.024 0.000 1.008 93 S HN 0.771 nan 8.310 nan 0.000 0.478 94 G N 2.775 111.555 108.800 -0.033 0.000 2.435 94 G HA2 0.524 4.485 3.960 0.003 0.000 0.296 94 G HA3 0.524 4.485 3.960 0.003 0.000 0.296 94 G C -2.133 172.779 174.900 0.020 0.000 1.240 94 G CA -0.587 44.511 45.100 -0.002 0.000 0.872 94 G HN 0.913 nan 8.290 nan 0.000 0.480 95 Q N -1.255 118.566 119.800 0.034 0.000 2.353 95 Q HA 0.569 4.910 4.340 0.003 0.000 0.275 95 Q C -1.937 174.110 176.000 0.079 0.000 1.029 95 Q CA -1.040 54.803 55.803 0.068 0.000 0.848 95 Q CB 2.429 31.201 28.738 0.056 0.000 1.390 95 Q HN 0.813 nan 8.270 nan 0.000 0.401 96 Y N 2.117 122.407 120.300 -0.016 0.000 2.335 96 Y HA 0.507 5.057 4.550 -0.001 0.000 0.331 96 Y C -1.276 174.645 175.900 0.035 0.000 1.094 96 Y CA -0.265 57.820 58.100 -0.025 0.000 1.253 96 Y CB 1.179 39.622 38.460 -0.029 0.000 1.203 96 Y HN 0.498 nan 8.280 nan 0.000 0.508 97 V N 5.748 125.299 119.914 -0.605 0.000 2.409 97 V HA 0.474 4.595 4.120 0.003 0.000 0.291 97 V C 0.370 176.001 176.094 -0.772 0.000 1.020 97 V CA -0.609 61.383 62.300 -0.514 0.000 0.848 97 V CB 1.472 33.172 31.823 -0.204 0.000 0.990 97 V HN 1.043 nan 8.190 nan 0.000 0.430 98 G N 2.906 111.359 108.800 -0.579 0.000 2.807 98 G HA2 0.571 4.532 3.960 0.003 0.000 0.316 98 G HA3 0.571 4.532 3.960 0.003 0.000 0.316 98 G C 0.290 175.140 174.900 -0.084 0.000 0.900 98 G CA 0.346 45.294 45.100 -0.254 0.000 1.499 98 G HN 1.006 nan 8.290 nan 0.000 0.484 99 G N 0.680 109.440 108.800 -0.067 0.000 3.008 99 G HA2 0.574 4.536 3.960 0.003 0.000 0.181 99 G HA3 0.574 4.536 3.960 0.003 0.000 0.181 99 G C 1.308 176.212 174.900 0.008 0.000 1.309 99 G CA 0.379 45.466 45.100 -0.021 0.000 1.009 99 G HN 0.665 nan 8.290 nan 0.000 0.584 100 A N -0.336 122.492 122.820 0.013 0.000 1.849 100 A HA -0.003 4.319 4.320 0.003 0.000 0.217 100 A C 1.396 178.998 177.584 0.031 0.000 1.202 100 A CA 2.023 54.072 52.037 0.021 0.000 0.629 100 A CB -0.902 18.110 19.000 0.019 0.000 0.834 100 A HN 0.724 nan 8.150 nan 0.000 0.447 101 E N 0.352 120.574 120.200 0.037 0.000 2.167 101 E HA 0.539 4.891 4.350 0.003 0.000 0.284 101 E C -0.259 176.387 176.600 0.077 0.000 1.016 101 E CA -0.402 56.034 56.400 0.061 0.000 0.817 101 E CB 1.012 30.755 29.700 0.072 0.000 1.080 101 E HN 0.437 nan 8.360 nan 0.000 0.397 102 A N 4.702 127.588 122.820 0.109 0.000 2.477 102 A HA 0.314 4.636 4.320 0.003 0.000 0.246 102 A C -0.052 177.718 177.584 0.310 0.000 1.078 102 A CA -0.374 51.757 52.037 0.157 0.000 0.770 102 A CB 0.247 19.432 19.000 0.308 0.000 1.011 102 A HN 0.789 nan 8.150 nan 0.000 0.494 103 R N 1.514 122.131 120.500 0.196 0.000 2.799 103 R HA 0.689 5.031 4.340 0.003 0.000 0.270 103 R C -1.868 174.463 176.300 0.053 0.000 1.010 103 R CA -1.039 55.223 56.100 0.270 0.000 0.916 103 R CB 0.199 30.613 30.300 0.189 0.000 1.228 103 R HN 0.466 nan 8.270 nan 0.000 0.469 104 I N 1.959 122.530 120.570 0.001 0.000 2.382 104 I HA 0.340 4.511 4.170 0.003 0.000 0.286 104 I C -0.507 175.692 176.117 0.138 0.000 1.002 104 I CA -0.867 60.407 61.300 -0.043 0.000 1.135 104 I CB 1.805 39.606 38.000 -0.331 0.000 1.288 104 I HN 0.347 nan 8.210 nan 0.000 0.448 105 N N 5.172 123.930 118.700 0.098 0.000 2.425 105 N HA 0.452 5.193 4.740 0.003 0.000 0.268 105 N C -0.376 175.213 175.510 0.131 0.000 0.991 105 N CA -0.154 52.971 53.050 0.125 0.000 0.931 105 N CB 2.108 40.638 38.487 0.071 0.000 1.130 105 N HN 0.678 nan 8.380 nan 0.000 0.493 106 T N -1.079 113.599 114.554 0.206 0.000 2.887 106 T HA 0.476 4.828 4.350 0.003 0.000 0.292 106 T C -0.755 174.063 174.700 0.197 0.000 1.087 106 T CA -0.935 61.282 62.100 0.194 0.000 1.009 106 T CB 2.124 71.168 68.868 0.293 0.000 1.203 106 T HN 0.251 nan 8.240 nan 0.000 0.518 107 Q N 0.981 120.848 119.800 0.113 0.000 2.342 107 Q HA 0.485 4.826 4.340 0.003 0.000 0.267 107 Q C -1.016 174.986 176.000 0.003 0.000 1.038 107 Q CA -0.878 54.928 55.803 0.004 0.000 0.832 107 Q CB 2.592 31.293 28.738 -0.063 0.000 1.323 107 Q HN 0.891 nan 8.270 nan 0.000 0.448 108 W N 1.789 123.006 121.300 -0.138 0.000 2.975 108 W HA 0.757 5.417 4.660 -0.001 0.000 0.342 108 W C -2.002 174.366 176.519 -0.251 0.000 1.168 108 W CA -1.125 56.016 57.345 -0.341 0.000 1.141 108 W CB 0.837 29.841 29.460 -0.759 0.000 1.445 108 W HN 0.424 nan 8.180 nan 0.000 0.560 109 L N 3.334 124.633 121.223 0.127 0.000 2.381 109 L HA 0.459 4.801 4.340 0.003 0.000 0.274 109 L C -1.017 175.950 176.870 0.161 0.000 0.988 109 L CA -1.036 53.875 54.840 0.118 0.000 0.824 109 L CB 1.866 43.929 42.059 0.006 0.000 1.263 109 L HN 0.260 nan 8.230 nan 0.000 0.410 110 L N 2.786 124.156 121.223 0.244 0.000 2.325 110 L HA 0.657 4.998 4.340 0.003 0.000 0.281 110 L C -0.508 176.417 176.870 0.092 0.000 1.004 110 L CA 0.228 55.149 54.840 0.135 0.000 0.823 110 L CB 1.753 43.888 42.059 0.127 0.000 1.236 110 L HN 0.501 nan 8.230 nan 0.000 0.415 111 T N 3.269 117.863 114.554 0.066 0.000 2.807 111 T HA 0.592 4.943 4.350 0.003 0.000 0.279 111 T C -0.309 174.424 174.700 0.054 0.000 0.993 111 T CA -0.422 61.704 62.100 0.044 0.000 0.970 111 T CB 1.269 70.157 68.868 0.032 0.000 0.950 111 T HN 0.635 nan 8.240 nan 0.000 0.441 112 S N 1.456 117.174 115.700 0.031 0.000 2.509 112 S HA 0.638 5.109 4.470 0.003 0.000 0.297 112 S C 0.718 175.332 174.600 0.025 0.000 1.118 112 S CA -0.872 57.352 58.200 0.040 0.000 1.074 112 S CB 1.391 64.601 63.200 0.017 0.000 1.038 112 S HN 0.920 nan 8.310 nan 0.000 0.498 113 G N 2.119 110.946 108.800 0.046 0.000 2.365 113 G HA2 0.429 4.391 3.960 0.003 0.000 0.249 113 G HA3 0.429 4.391 3.960 0.003 0.000 0.249 113 G C 0.126 175.016 174.900 -0.017 0.000 1.288 113 G CA -0.163 44.943 45.100 0.010 0.000 0.887 113 G HN 0.686 nan 8.290 nan 0.000 0.524 114 T N -0.780 113.754 114.554 -0.033 0.000 2.916 114 T HA 0.719 5.071 4.350 0.003 0.000 0.292 114 T C 0.538 175.216 174.700 -0.036 0.000 1.064 114 T CA -0.208 61.863 62.100 -0.048 0.000 1.011 114 T CB 1.567 70.388 68.868 -0.079 0.000 1.152 114 T HN 0.758 nan 8.240 nan 0.000 0.510 115 T N -0.445 114.089 114.554 -0.033 0.000 2.766 115 T HA 0.308 4.660 4.350 0.003 0.000 0.295 115 T C 1.021 175.718 174.700 -0.004 0.000 1.024 115 T CA -0.557 61.534 62.100 -0.015 0.000 1.018 115 T CB 0.397 69.261 68.868 -0.006 0.000 1.002 115 T HN 0.740 nan 8.240 nan 0.000 0.532 116 E N 0.269 120.476 120.200 0.012 0.000 2.338 116 E HA -0.029 4.322 4.350 0.003 0.000 0.197 116 E C 2.204 178.841 176.600 0.060 0.000 1.007 116 E CA 0.654 57.072 56.400 0.030 0.000 0.849 116 E CB -0.232 29.486 29.700 0.030 0.000 0.774 116 E HN 0.789 nan 8.360 nan 0.000 0.506 117 A N 1.065 123.922 122.820 0.060 0.000 2.067 117 A HA -0.042 4.279 4.320 0.003 0.000 0.217 117 A C 1.591 179.268 177.584 0.154 0.000 1.156 117 A CA 0.623 52.726 52.037 0.110 0.000 0.683 117 A CB 0.115 19.168 19.000 0.089 0.000 0.808 117 A HN 0.091 nan 8.150 nan 0.000 0.455 118 N N -0.153 118.563 118.700 0.027 0.000 2.230 118 N HA 0.198 4.940 4.740 0.003 0.000 0.202 118 N C 1.419 176.768 175.510 -0.268 0.000 1.119 118 N CA 0.749 53.707 53.050 -0.154 0.000 0.851 118 N CB 0.331 38.725 38.487 -0.154 0.000 0.990 118 N HN 0.424 nan 8.380 nan 0.000 0.497 119 A N 1.280 124.061 122.820 -0.065 0.000 2.019 119 A HA -0.128 4.194 4.320 0.003 0.000 0.219 119 A C 1.930 179.485 177.584 -0.049 0.000 1.164 119 A CA 0.758 52.768 52.037 -0.046 0.000 0.644 119 A CB -0.881 18.138 19.000 0.032 0.000 0.805 119 A HN 0.631 nan 8.150 nan 0.000 0.449 120 W N 1.104 122.407 121.300 0.004 0.000 2.421 120 W HA -0.079 4.581 4.660 0.001 0.000 0.270 120 W C 0.621 177.142 176.519 0.004 0.000 1.233 120 W CA 1.101 58.447 57.345 0.002 0.000 1.226 120 W CB -0.493 28.967 29.460 0.000 0.000 1.121 120 W HN 0.491 nan 8.180 nan 0.000 0.579 121 K N 1.380 121.243 120.400 -0.896 0.000 2.681 121 K HA 0.250 4.571 4.320 0.003 0.000 0.211 121 K C 1.212 177.590 176.600 -0.370 0.000 1.075 121 K CA 0.537 56.362 56.287 -0.770 0.000 1.141 121 K CB 0.024 31.756 32.500 -1.281 0.000 0.896 121 K HN -0.021 nan 8.250 nan 0.000 0.470 122 S N -0.553 115.019 115.700 -0.214 0.000 2.501 122 S HA 0.018 4.490 4.470 0.003 0.000 0.220 122 S C 0.466 175.031 174.600 -0.059 0.000 0.997 122 S CA -0.083 58.044 58.200 -0.122 0.000 0.919 122 S CB 0.013 63.168 63.200 -0.075 0.000 0.778 122 S HN 0.174 nan 8.310 nan 0.000 0.523 123 T N 2.474 117.001 114.554 -0.045 0.000 2.840 123 T HA 0.573 4.925 4.350 0.003 0.000 0.287 123 T C -0.665 174.038 174.700 0.005 0.000 0.991 123 T CA -0.574 61.524 62.100 -0.003 0.000 0.964 123 T CB 1.459 70.328 68.868 0.002 0.000 0.954 123 T HN 0.183 nan 8.240 nan 0.000 0.438 124 L N 2.776 124.029 121.223 0.050 0.000 2.379 124 L HA 0.802 5.144 4.340 0.003 0.000 0.269 124 L C -0.097 176.753 176.870 -0.034 0.000 1.084 124 L CA -0.899 53.975 54.840 0.057 0.000 0.802 124 L CB 1.422 43.599 42.059 0.197 0.000 1.175 124 L HN 0.323 nan 8.230 nan 0.000 0.448 125 V N 1.038 120.796 119.914 -0.261 0.000 2.789 125 V HA 0.978 5.100 4.120 0.003 0.000 0.311 125 V C -0.247 175.240 176.094 -1.013 0.000 1.073 125 V CA 0.157 62.117 62.300 -0.566 0.000 0.921 125 V CB 1.814 33.449 31.823 -0.314 0.000 1.009 125 V HN 0.863 nan 8.190 nan 0.000 0.426 126 G N 3.842 111.613 108.800 -1.716 0.000 2.619 126 G HA2 0.685 4.647 3.960 0.003 0.000 0.305 126 G HA3 0.685 4.647 3.960 0.003 0.000 0.305 126 G C -1.657 172.535 174.900 -1.179 0.000 1.330 126 G CA -0.196 44.001 45.100 -1.504 0.000 0.789 126 G HN 1.470 nan 8.290 nan 0.000 0.487 127 H N -1.611 117.179 119.070 -0.467 0.000 2.895 127 H HA 0.838 5.395 4.556 0.001 0.000 0.373 127 H C -1.877 173.600 175.328 0.249 0.000 1.174 127 H CA -0.952 55.037 56.048 -0.099 0.000 1.144 127 H CB 2.941 32.655 29.762 -0.080 0.000 1.793 127 H HN 0.352 nan 8.280 nan 0.000 0.551 128 D N 0.852 121.457 120.400 0.343 0.000 2.857 128 D HA 0.325 4.966 4.640 0.003 0.000 0.227 128 D C -0.877 175.470 176.300 0.077 0.000 1.192 128 D CA -0.450 53.654 54.000 0.173 0.000 0.857 128 D CB 2.807 43.745 40.800 0.230 0.000 1.645 128 D HN 0.646 nan 8.370 nan 0.000 0.482 129 T N 2.074 116.588 114.554 -0.067 0.000 2.797 129 T HA 0.527 4.879 4.350 0.003 0.000 0.279 129 T C -0.418 174.185 174.700 -0.161 0.000 0.991 129 T CA -0.355 61.746 62.100 0.001 0.000 0.979 129 T CB 0.368 69.279 68.868 0.070 0.000 0.943 129 T HN 0.075 nan 8.240 nan 0.000 0.444 130 F N 2.079 122.086 119.950 0.095 0.000 2.480 130 F HA 0.645 5.173 4.527 0.003 0.000 0.329 130 F C 1.030 177.068 175.800 0.397 0.000 1.091 130 F CA -0.727 57.378 58.000 0.175 0.000 0.972 130 F CB 2.049 41.033 39.000 -0.027 0.000 1.150 130 F HN 0.519 nan 8.300 nan 0.000 0.467 131 T N -1.745 113.230 114.554 0.702 0.000 2.883 131 T HA 0.384 4.735 4.350 0.003 0.000 0.296 131 T C 0.187 175.189 174.700 0.502 0.000 1.117 131 T CA -1.103 61.367 62.100 0.617 0.000 1.006 131 T CB 2.170 71.236 68.868 0.330 0.000 1.191 131 T HN 0.544 nan 8.240 nan 0.000 0.508 132 K N 0.145 120.607 120.400 0.103 0.000 2.459 132 K HA 0.247 4.569 4.320 0.003 0.000 0.193 132 K C 0.512 177.221 176.600 0.183 0.000 1.030 132 K CA 0.183 56.413 56.287 -0.095 0.000 1.026 132 K CB 0.081 32.349 32.500 -0.387 0.000 0.809 132 K HN 0.383 nan 8.250 nan 0.000 0.504 133 V N 0.000 120.010 119.914 0.160 0.000 2.409 133 V HA 0.000 4.122 4.120 0.003 0.000 0.244 133 V CA 0.000 62.323 62.300 0.039 0.000 1.235 133 V CB 0.000 31.831 31.823 0.013 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556