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 1kl5_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYIG ARGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVK 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 3.961 3.960 0.001 0.000 0.244 16 G C 0.000 174.811 174.900 -0.148 0.000 0.946 16 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 17 I N 2.229 122.532 120.570 -0.444 0.000 2.252 17 I HA 0.011 4.181 4.170 0.001 0.000 0.245 17 I C 1.165 177.258 176.117 -0.040 0.000 1.102 17 I CA 1.089 62.196 61.300 -0.323 0.000 1.385 17 I CB -0.390 37.244 38.000 -0.610 0.000 1.064 17 I HN 0.110 nan 8.210 nan 0.000 0.414 18 T N 1.763 116.219 114.554 -0.165 0.000 2.902 18 T HA 0.410 4.761 4.350 0.001 0.000 0.301 18 T C 0.263 174.892 174.700 -0.119 0.000 1.012 18 T CA 0.707 62.711 62.100 -0.160 0.000 1.151 18 T CB 0.565 69.336 68.868 -0.162 0.000 0.946 18 T HN 0.665 nan 8.240 nan 0.000 0.542 19 G N 2.327 111.029 108.800 -0.165 0.000 2.352 19 G HA2 0.318 4.279 3.960 0.001 0.000 0.283 19 G HA3 0.318 4.279 3.960 0.001 0.000 0.283 19 G C -1.050 173.658 174.900 -0.320 0.000 1.308 19 G CA -0.947 43.997 45.100 -0.260 0.000 0.892 19 G HN 0.623 nan 8.290 nan 0.000 0.504 20 T N 0.813 115.114 114.554 -0.423 0.000 2.758 20 T HA 0.604 4.954 4.350 0.001 0.000 0.285 20 T C -1.114 173.229 174.700 -0.594 0.000 0.981 20 T CA 0.186 62.024 62.100 -0.436 0.000 0.965 20 T CB 0.707 69.361 68.868 -0.356 0.000 0.927 20 T HN 0.429 nan 8.240 nan 0.000 0.448 21 W N 2.019 123.040 121.300 -0.466 0.000 2.781 21 W HA 0.664 5.328 4.660 0.008 0.000 0.345 21 W C -1.046 175.268 176.519 -0.341 0.000 1.085 21 W CA -0.897 56.321 57.345 -0.212 0.000 1.198 21 W CB 1.277 30.789 29.460 0.086 0.000 1.423 21 W HN 0.563 nan 8.180 nan 0.000 0.532 22 Y N 2.097 122.715 120.300 0.531 0.000 2.477 22 Y HA 0.276 4.827 4.550 0.002 0.000 0.347 22 Y C 0.473 176.570 175.900 0.328 0.000 0.981 22 Y CA -1.287 57.022 58.100 0.348 0.000 1.033 22 Y CB 1.405 39.971 38.460 0.175 0.000 1.245 22 Y HN 0.421 nan 8.280 nan 0.000 0.455 23 N N 1.028 119.886 118.700 0.264 0.000 2.448 23 N HA 0.051 4.792 4.740 0.001 0.000 0.274 23 N C 0.768 176.299 175.510 0.034 0.000 1.239 23 N CA -0.606 52.366 53.050 -0.129 0.000 0.982 23 N CB 0.475 38.702 38.487 -0.434 0.000 1.199 23 N HN 0.723 nan 8.380 nan 0.000 0.576 24 Q N -0.395 119.398 119.800 -0.011 0.000 2.291 24 Q HA -0.050 4.291 4.340 0.001 0.000 0.205 24 Q C 1.155 177.186 176.000 0.052 0.000 0.970 24 Q CA 1.332 57.160 55.803 0.041 0.000 0.876 24 Q CB -0.449 28.316 28.738 0.044 0.000 0.935 24 Q HN 0.690 nan 8.270 nan 0.000 0.455 25 L N -0.326 120.932 121.223 0.059 0.000 2.592 25 L HA 0.303 4.644 4.340 0.001 0.000 0.227 25 L C 1.095 178.011 176.870 0.075 0.000 1.127 25 L CA 0.419 55.297 54.840 0.064 0.000 0.884 25 L CB 0.138 42.239 42.059 0.070 0.000 1.065 25 L HN 0.471 nan 8.230 nan 0.000 0.457 26 G N -0.886 107.973 108.800 0.099 0.000 2.184 26 G HA2 -0.226 3.735 3.960 0.001 0.000 0.206 26 G HA3 -0.226 3.735 3.960 0.001 0.000 0.206 26 G C 0.286 175.274 174.900 0.146 0.000 0.995 26 G CA 0.009 45.173 45.100 0.107 0.000 0.651 26 G HN 0.251 nan 8.290 nan 0.000 0.511 27 S N 0.559 116.350 115.700 0.151 0.000 2.617 27 S HA 0.673 5.144 4.470 0.001 0.000 0.269 27 S C 0.290 174.936 174.600 0.075 0.000 1.292 27 S CA 0.374 58.626 58.200 0.087 0.000 1.010 27 S CB 1.466 64.721 63.200 0.091 0.000 0.944 27 S HN 0.414 nan 8.310 nan 0.000 0.536 28 T N 2.703 117.200 114.554 -0.095 0.000 2.829 28 T HA 0.496 4.847 4.350 0.001 0.000 0.280 28 T C -1.213 173.300 174.700 -0.313 0.000 0.999 28 T CA -0.314 61.690 62.100 -0.161 0.000 0.983 28 T CB 0.606 69.424 68.868 -0.084 0.000 0.968 28 T HN 0.423 nan 8.240 nan 0.000 0.446 29 F N 4.477 124.181 119.950 -0.411 0.000 2.434 29 F HA 0.613 5.140 4.527 -0.000 0.000 0.355 29 F C -1.236 174.379 175.800 -0.308 0.000 1.115 29 F CA -1.771 55.976 58.000 -0.422 0.000 1.010 29 F CB 0.301 39.002 39.000 -0.498 0.000 1.234 29 F HN 0.436 nan 8.300 nan 0.000 0.439 30 I N 7.364 127.651 120.570 -0.471 0.000 2.304 30 I HA 0.466 4.637 4.170 0.001 0.000 0.291 30 I C -0.699 175.019 176.117 -0.666 0.000 1.018 30 I CA -0.899 60.118 61.300 -0.472 0.000 1.260 30 I CB 1.418 39.250 38.000 -0.280 0.000 1.390 30 I HN 0.414 nan 8.210 nan 0.000 0.475 31 V N 5.495 124.977 119.914 -0.721 0.000 2.962 31 V HA 0.603 4.724 4.120 0.001 0.000 0.313 31 V C -0.548 175.297 176.094 -0.415 0.000 1.099 31 V CA -0.065 61.808 62.300 -0.712 0.000 0.971 31 V CB 2.790 33.919 31.823 -1.157 0.000 1.028 31 V HN 0.764 nan 8.190 nan 0.000 0.430 32 T N 4.933 119.293 114.554 -0.323 0.000 2.840 32 T HA 0.717 5.068 4.350 0.001 0.000 0.287 32 T C -0.401 174.173 174.700 -0.211 0.000 0.991 32 T CA -0.021 61.943 62.100 -0.228 0.000 0.964 32 T CB 1.402 70.176 68.868 -0.157 0.000 0.954 32 T HN 1.093 nan 8.240 nan 0.000 0.438 33 A N 2.769 125.443 122.820 -0.244 0.000 2.252 33 A HA 0.769 5.090 4.320 0.001 0.000 0.309 33 A C 0.721 178.282 177.584 -0.038 0.000 1.285 33 A CA -0.595 51.274 52.037 -0.281 0.000 0.900 33 A CB 0.250 18.829 19.000 -0.703 0.000 1.157 33 A HN 0.943 nan 8.150 nan 0.000 0.536 34 G N 0.246 109.122 108.800 0.127 0.000 2.477 34 G HA2 0.499 4.459 3.960 0.001 0.000 0.304 34 G HA3 0.499 4.459 3.960 0.001 0.000 0.304 34 G C 0.999 175.995 174.900 0.160 0.000 1.175 34 G CA 0.057 45.220 45.100 0.105 0.000 0.907 34 G HN 1.242 nan 8.290 nan 0.000 0.509 35 A N 0.240 123.108 122.820 0.081 0.000 2.070 35 A HA -0.050 4.271 4.320 0.001 0.000 0.220 35 A C 1.796 179.392 177.584 0.019 0.000 1.159 35 A CA 1.990 54.063 52.037 0.060 0.000 0.656 35 A CB -0.262 18.755 19.000 0.029 0.000 0.800 35 A HN 0.643 nan 8.150 nan 0.000 0.453 36 D N -1.733 118.678 120.400 0.018 0.000 2.336 36 D HA 0.234 4.874 4.640 0.001 0.000 0.229 36 D C 1.131 177.390 176.300 -0.069 0.000 1.061 36 D CA 0.803 54.791 54.000 -0.019 0.000 0.875 36 D CB -0.776 40.022 40.800 -0.003 0.000 0.904 36 D HN 0.753 nan 8.370 nan 0.000 0.525 37 G N -0.563 108.158 108.800 -0.132 0.000 2.159 37 G HA2 -0.151 3.810 3.960 0.001 0.000 0.256 37 G HA3 -0.151 3.810 3.960 0.001 0.000 0.256 37 G C 0.412 175.316 174.900 0.007 0.000 0.977 37 G CA 0.146 45.029 45.100 -0.363 0.000 0.652 37 G HN 0.840 nan 8.290 nan 0.000 0.531 38 A N -0.161 122.749 122.820 0.150 0.000 2.304 38 A HA 0.819 5.139 4.320 0.001 0.000 0.301 38 A C 0.174 177.883 177.584 0.209 0.000 1.132 38 A CA -0.298 51.831 52.037 0.153 0.000 0.819 38 A CB 0.734 19.781 19.000 0.077 0.000 1.094 38 A HN 0.793 nan 8.150 nan 0.000 0.492 39 L N 2.139 123.449 121.223 0.144 0.000 2.313 39 L HA 0.592 4.932 4.340 0.001 0.000 0.283 39 L C 0.080 176.943 176.870 -0.011 0.000 1.013 39 L CA -0.389 54.471 54.840 0.033 0.000 0.816 39 L CB 2.084 44.176 42.059 0.055 0.000 1.236 39 L HN 0.915 nan 8.230 nan 0.000 0.419 40 T N -0.467 114.036 114.554 -0.085 0.000 2.900 40 T HA 0.944 5.294 4.350 0.001 0.000 0.295 40 T C -0.187 174.413 174.700 -0.165 0.000 1.044 40 T CA -0.486 61.564 62.100 -0.084 0.000 0.995 40 T CB 2.608 71.442 68.868 -0.057 0.000 1.072 40 T HN 0.887 nan 8.240 nan 0.000 0.473 41 G N 0.467 109.185 108.800 -0.136 0.000 2.336 41 G HA2 0.520 4.481 3.960 0.001 0.000 0.286 41 G HA3 0.520 4.481 3.960 0.001 0.000 0.286 41 G C -1.471 173.369 174.900 -0.099 0.000 1.269 41 G CA -0.629 44.360 45.100 -0.186 0.000 0.873 41 G HN 0.899 nan 8.290 nan 0.000 0.494 42 T N -0.015 114.476 114.554 -0.106 0.000 2.916 42 T HA 0.569 4.920 4.350 0.001 0.000 0.298 42 T C -1.704 173.046 174.700 0.083 0.000 1.031 42 T CA -0.211 61.894 62.100 0.008 0.000 0.993 42 T CB 1.829 70.682 68.868 -0.025 0.000 1.045 42 T HN 0.534 nan 8.240 nan 0.000 0.454 43 Y N 2.872 123.225 120.300 0.088 0.000 2.360 43 Y HA 0.714 5.265 4.550 0.002 0.000 0.337 43 Y C -0.656 175.389 175.900 0.243 0.000 1.039 43 Y CA -0.952 57.254 58.100 0.176 0.000 1.109 43 Y CB 0.775 39.357 38.460 0.203 0.000 1.201 43 Y HN 0.513 nan 8.280 nan 0.000 0.458 44 I N 5.626 126.212 120.570 0.026 0.000 2.468 44 I HA 0.402 4.573 4.170 0.001 0.000 0.285 44 I C 0.463 176.649 176.117 0.116 0.000 1.039 44 I CA -0.860 60.517 61.300 0.128 0.000 1.074 44 I CB 1.603 39.633 38.000 0.049 0.000 1.228 44 I HN 0.758 nan 8.210 nan 0.000 0.436 45 G N 3.082 112.049 108.800 0.279 0.000 2.651 45 G HA2 0.365 4.326 3.960 0.001 0.000 0.260 45 G HA3 0.365 4.326 3.960 0.001 0.000 0.260 45 G C 1.049 176.038 174.900 0.148 0.000 1.216 45 G CA 0.164 45.418 45.100 0.257 0.000 0.913 45 G HN 0.804 nan 8.290 nan 0.000 0.535 46 A N 0.022 122.918 122.820 0.126 0.000 1.948 46 A HA -0.155 4.165 4.320 0.001 0.000 0.220 46 A C 2.396 180.022 177.584 0.070 0.000 1.177 46 A CA 2.105 54.195 52.037 0.089 0.000 0.636 46 A CB -0.483 18.560 19.000 0.071 0.000 0.815 46 A HN 0.678 nan 8.150 nan 0.000 0.449 47 R N -1.471 119.070 120.500 0.068 0.000 2.083 47 R HA -0.058 4.283 4.340 0.001 0.000 0.237 47 R C 1.580 177.904 176.300 0.041 0.000 1.137 47 R CA 1.665 57.793 56.100 0.046 0.000 0.951 47 R CB -0.413 29.912 30.300 0.042 0.000 0.851 47 R HN 0.899 nan 8.270 nan 0.000 0.434 48 G N -0.630 108.203 108.800 0.055 0.000 2.159 48 G HA2 -0.281 3.679 3.960 0.001 0.000 0.256 48 G HA3 -0.281 3.679 3.960 0.001 0.000 0.256 48 G C -0.644 174.267 174.900 0.018 0.000 0.977 48 G CA 0.387 45.513 45.100 0.043 0.000 0.652 48 G HN 0.452 nan 8.290 nan 0.000 0.531 49 N N 0.058 118.758 118.700 0.000 0.000 2.405 49 N HA 0.684 5.424 4.740 0.001 0.000 0.269 49 N C 1.460 176.930 175.510 -0.065 0.000 1.249 49 N CA 0.139 53.164 53.050 -0.041 0.000 0.974 49 N CB 0.348 38.795 38.487 -0.066 0.000 1.204 49 N HN 0.414 nan 8.380 nan 0.000 0.565 50 A N -0.084 122.662 122.820 -0.125 0.000 1.969 50 A HA -0.131 4.190 4.320 0.001 0.000 0.218 50 A C 1.395 178.861 177.584 -0.197 0.000 1.169 50 A CA 1.252 53.212 52.037 -0.128 0.000 0.635 50 A CB -0.642 18.283 19.000 -0.124 0.000 0.810 50 A HN 0.726 nan 8.150 nan 0.000 0.445 51 E N 0.398 120.363 120.200 -0.393 0.000 2.516 51 E HA -0.042 4.309 4.350 0.001 0.000 0.199 51 E C 1.315 177.871 176.600 -0.073 0.000 1.069 51 E CA 0.870 57.069 56.400 -0.334 0.000 0.876 51 E CB -0.060 29.425 29.700 -0.358 0.000 0.843 51 E HN 0.698 nan 8.360 nan 0.000 0.530 52 S N -0.401 115.285 115.700 -0.023 0.000 2.664 52 S HA 0.275 4.746 4.470 0.001 0.000 0.245 52 S C 0.318 175.020 174.600 0.169 0.000 1.019 52 S CA -0.721 57.575 58.200 0.161 0.000 0.996 52 S CB 0.323 63.642 63.200 0.198 0.000 0.878 52 S HN -0.055 nan 8.310 nan 0.000 0.493 53 R N 0.841 121.292 120.500 -0.083 0.000 2.407 53 R HA 0.629 4.970 4.340 0.001 0.000 0.303 53 R C -1.589 174.537 176.300 -0.290 0.000 0.981 53 R CA -0.384 55.706 56.100 -0.017 0.000 0.905 53 R CB 0.897 31.193 30.300 -0.006 0.000 1.099 53 R HN 0.364 nan 8.270 nan 0.000 0.459 54 Y N -0.015 120.389 120.300 0.174 0.000 2.534 54 Y HA 0.274 4.824 4.550 0.002 0.000 0.345 54 Y C -0.140 175.790 175.900 0.049 0.000 1.031 54 Y CA -1.040 57.121 58.100 0.102 0.000 1.022 54 Y CB 1.594 40.083 38.460 0.049 0.000 1.292 54 Y HN 0.172 nan 8.280 nan 0.000 0.459 55 V N 4.233 124.231 119.914 0.140 0.000 2.583 55 V HA 0.344 4.464 4.120 0.001 0.000 0.287 55 V C -0.321 175.807 176.094 0.055 0.000 1.051 55 V CA -0.400 61.941 62.300 0.069 0.000 1.010 55 V CB 0.750 32.595 31.823 0.036 0.000 0.988 55 V HN 0.568 nan 8.190 nan 0.000 0.478 56 L N 2.867 124.119 121.223 0.050 0.000 2.354 56 L HA 0.988 5.329 4.340 0.001 0.000 0.269 56 L C -0.423 176.481 176.870 0.057 0.000 1.005 56 L CA -0.111 54.772 54.840 0.071 0.000 0.819 56 L CB 2.239 44.348 42.059 0.084 0.000 1.311 56 L HN 0.552 nan 8.230 nan 0.000 0.423 57 T N 0.990 115.611 114.554 0.112 0.000 2.909 57 T HA 0.927 5.278 4.350 0.001 0.000 0.299 57 T C -0.425 174.387 174.700 0.187 0.000 1.073 57 T CA 0.153 62.314 62.100 0.103 0.000 0.999 57 T CB 1.461 70.368 68.868 0.066 0.000 1.098 57 T HN 1.324 nan 8.240 nan 0.000 0.477 58 G N 2.612 111.519 108.800 0.178 0.000 2.561 58 G HA2 0.700 4.660 3.960 0.001 0.000 0.310 58 G HA3 0.700 4.660 3.960 0.001 0.000 0.310 58 G C -1.957 173.060 174.900 0.194 0.000 1.292 58 G CA -0.726 44.517 45.100 0.238 0.000 0.811 58 G HN 0.713 nan 8.290 nan 0.000 0.482 59 R N -1.358 119.275 120.500 0.222 0.000 2.799 59 R HA 0.653 4.993 4.340 0.001 0.000 0.270 59 R C -1.652 174.821 176.300 0.288 0.000 1.010 59 R CA -0.664 55.558 56.100 0.204 0.000 0.916 59 R CB 1.610 31.970 30.300 0.100 0.000 1.228 59 R HN 0.950 nan 8.270 nan 0.000 0.469 60 Y N -2.429 117.905 120.300 0.055 0.000 2.638 60 Y HA 0.409 4.962 4.550 0.004 0.000 0.335 60 Y C -0.935 174.989 175.900 0.039 0.000 1.155 60 Y CA -1.571 56.563 58.100 0.056 0.000 1.046 60 Y CB 0.900 39.384 38.460 0.041 0.000 1.303 60 Y HN 0.419 nan 8.280 nan 0.000 0.460 61 D N 1.469 121.850 120.400 -0.031 0.000 2.342 61 D HA 0.132 4.772 4.640 0.001 0.000 0.260 61 D C 0.694 176.862 176.300 -0.220 0.000 1.278 61 D CA 0.636 54.567 54.000 -0.116 0.000 0.910 61 D CB 0.895 41.715 40.800 0.034 0.000 1.079 61 D HN 0.686 nan 8.370 nan 0.000 0.496 62 S N 2.262 117.705 115.700 -0.428 0.000 2.603 62 S HA 0.215 4.686 4.470 0.001 0.000 0.220 62 S C 0.846 175.415 174.600 -0.052 0.000 0.967 62 S CA -0.168 57.851 58.200 -0.302 0.000 0.920 62 S CB 0.374 63.352 63.200 -0.370 0.000 0.773 62 S HN 0.447 nan 8.310 nan 0.000 0.529 63 A N 2.692 125.491 122.820 -0.035 0.000 3.258 63 A HA 0.595 4.916 4.320 0.001 0.000 0.318 63 A C -2.555 175.048 177.584 0.031 0.000 0.990 63 A CA -1.326 50.717 52.037 0.009 0.000 0.885 63 A CB 0.296 19.292 19.000 -0.007 0.000 1.090 63 A HN 0.357 nan 8.150 nan 0.000 0.479 64 P HA 0.427 nan 4.420 nan 0.000 0.274 64 P C 0.383 177.721 177.300 0.062 0.000 1.256 64 P CA -0.081 63.065 63.100 0.076 0.000 0.795 64 P CB 0.774 32.546 31.700 0.121 0.000 1.038 65 A N 0.970 123.824 122.820 0.056 0.000 2.466 65 A HA 0.286 4.607 4.320 0.001 0.000 0.238 65 A C 1.071 178.686 177.584 0.051 0.000 1.074 65 A CA 0.442 52.507 52.037 0.046 0.000 0.774 65 A CB -0.694 18.330 19.000 0.040 0.000 1.015 65 A HN 0.637 nan 8.150 nan 0.000 0.498 66 T N -1.498 113.081 114.554 0.042 0.000 3.243 66 T HA 0.220 4.571 4.350 0.001 0.000 0.264 66 T C -0.032 174.690 174.700 0.036 0.000 1.000 66 T CA 0.354 62.480 62.100 0.043 0.000 0.901 66 T CB -0.279 68.611 68.868 0.038 0.000 1.083 66 T HN 0.686 nan 8.240 nan 0.000 0.559 67 D N 0.449 120.869 120.400 0.034 0.000 2.358 67 D HA 0.296 4.937 4.640 0.001 0.000 0.224 67 D C 1.591 177.908 176.300 0.027 0.000 1.123 67 D CA 0.036 54.053 54.000 0.028 0.000 0.833 67 D CB -0.448 40.367 40.800 0.024 0.000 0.946 67 D HN 0.470 nan 8.370 nan 0.000 0.505 68 G N -0.455 108.364 108.800 0.033 0.000 2.194 68 G HA2 -0.265 3.696 3.960 0.001 0.000 0.236 68 G HA3 -0.265 3.696 3.960 0.001 0.000 0.236 68 G C 0.427 175.345 174.900 0.030 0.000 0.987 68 G CA 0.110 45.227 45.100 0.029 0.000 0.635 68 G HN 0.405 nan 8.290 nan 0.000 0.520 69 S N 0.687 116.409 115.700 0.037 0.000 2.585 69 S HA 0.551 5.022 4.470 0.001 0.000 0.273 69 S C 1.187 175.820 174.600 0.055 0.000 1.339 69 S CA 0.169 58.393 58.200 0.040 0.000 1.028 69 S CB 1.255 64.482 63.200 0.044 0.000 0.906 69 S HN 1.228 nan 8.310 nan 0.000 0.528 70 G N 0.685 109.518 108.800 0.055 0.000 2.621 70 G HA2 0.418 4.379 3.960 0.001 0.000 0.271 70 G HA3 0.418 4.379 3.960 0.001 0.000 0.271 70 G C -0.686 174.295 174.900 0.134 0.000 1.236 70 G CA -0.467 44.681 45.100 0.080 0.000 0.958 70 G HN 0.579 nan 8.290 nan 0.000 0.512 71 T N 0.745 115.426 114.554 0.211 0.000 2.756 71 T HA 0.561 4.912 4.350 0.001 0.000 0.290 71 T C 0.548 175.377 174.700 0.215 0.000 0.985 71 T CA -0.017 62.227 62.100 0.239 0.000 0.955 71 T CB 1.103 70.181 68.868 0.349 0.000 0.930 71 T HN 0.813 nan 8.240 nan 0.000 0.451 72 A N 3.994 126.912 122.820 0.163 0.000 2.462 72 A HA 0.681 5.002 4.320 0.001 0.000 0.243 72 A C -0.343 177.351 177.584 0.185 0.000 1.076 72 A CA -0.193 51.931 52.037 0.145 0.000 0.773 72 A CB -0.294 18.764 19.000 0.096 0.000 1.010 72 A HN 0.775 nan 8.150 nan 0.000 0.493 73 L N -0.838 120.494 121.223 0.181 0.000 2.838 73 L HA 0.971 5.311 4.340 0.001 0.000 0.266 73 L C -0.094 176.890 176.870 0.190 0.000 1.040 73 L CA -0.076 54.903 54.840 0.231 0.000 0.906 73 L CB 1.039 43.275 42.059 0.295 0.000 1.501 73 L HN 1.166 nan 8.230 nan 0.000 0.407 74 G N -1.346 107.597 108.800 0.237 0.000 2.698 74 G HA2 0.706 4.666 3.960 0.001 0.000 0.293 74 G HA3 0.706 4.666 3.960 0.001 0.000 0.293 74 G C -2.490 172.609 174.900 0.331 0.000 1.437 74 G CA -0.200 44.990 45.100 0.151 0.000 0.852 74 G HN 1.350 nan 8.290 nan 0.000 0.499 75 W N -0.587 120.778 121.300 0.109 0.000 3.025 75 W HA 0.810 5.471 4.660 0.002 0.000 0.343 75 W C -1.119 175.491 176.519 0.151 0.000 1.246 75 W CA -1.277 56.123 57.345 0.092 0.000 1.178 75 W CB 0.994 30.480 29.460 0.045 0.000 1.463 75 W HN 0.610 nan 8.180 nan 0.000 0.578 76 T N 1.706 116.467 114.554 0.345 0.000 2.893 76 T HA 0.618 4.969 4.350 0.001 0.000 0.293 76 T C -1.465 173.333 174.700 0.163 0.000 1.027 76 T CA -0.633 61.575 62.100 0.180 0.000 0.988 76 T CB 1.868 70.777 68.868 0.069 0.000 1.043 76 T HN 0.447 nan 8.240 nan 0.000 0.461 77 V N 2.140 122.049 119.914 -0.008 0.000 2.487 77 V HA 0.750 4.871 4.120 0.001 0.000 0.298 77 V C 0.042 175.768 176.094 -0.613 0.000 1.028 77 V CA -0.980 61.101 62.300 -0.365 0.000 0.860 77 V CB 1.581 32.922 31.823 -0.804 0.000 0.991 77 V HN 1.111 nan 8.190 nan 0.000 0.427 78 A N 3.888 126.455 122.820 -0.421 0.000 2.301 78 A HA 0.534 4.855 4.320 0.001 0.000 0.298 78 A C -0.438 176.909 177.584 -0.394 0.000 1.185 78 A CA -0.416 51.429 52.037 -0.319 0.000 0.830 78 A CB 0.176 19.123 19.000 -0.089 0.000 1.112 78 A HN 0.950 nan 8.150 nan 0.000 0.508 79 W N 2.648 123.905 121.300 -0.072 0.000 2.564 79 W HA 0.267 4.928 4.660 0.001 0.000 0.447 79 W C 0.846 177.412 176.519 0.079 0.000 0.701 79 W CA -0.030 57.190 57.345 -0.208 0.000 2.223 79 W CB 0.188 29.468 29.460 -0.301 0.000 0.990 79 W HN 0.562 nan 8.180 nan 0.000 0.698 80 K N 2.621 123.218 120.400 0.328 0.000 2.345 80 K HA 0.234 4.554 4.320 0.001 0.000 0.255 80 K C -0.390 176.391 176.600 0.300 0.000 0.934 80 K CA -0.420 56.042 56.287 0.293 0.000 0.801 80 K CB 0.981 33.555 32.500 0.123 0.000 1.137 80 K HN 0.168 nan 8.250 nan 0.000 0.424 81 N N 1.858 120.661 118.700 0.171 0.000 3.379 81 N HA 0.210 4.951 4.740 0.001 0.000 0.350 81 N C 0.076 175.543 175.510 -0.072 0.000 1.553 81 N CA -0.611 52.422 53.050 -0.029 0.000 0.712 81 N CB -0.083 38.233 38.487 -0.286 0.000 1.880 81 N HN 0.369 nan 8.380 nan 0.000 0.648 82 N N -1.388 117.176 118.700 -0.226 0.000 2.494 82 N HA 0.036 4.777 4.740 0.001 0.000 0.182 82 N C 0.152 175.370 175.510 -0.487 0.000 1.076 82 N CA 0.759 53.567 53.050 -0.404 0.000 0.908 82 N CB -0.187 37.944 38.487 -0.593 0.000 0.967 82 N HN 0.482 nan 8.380 nan 0.000 0.449 83 Y N -0.002 120.285 120.300 -0.021 0.000 2.535 83 Y HA 0.277 4.828 4.550 0.001 0.000 0.266 83 Y C 0.823 176.737 175.900 0.024 0.000 1.088 83 Y CA -0.185 57.914 58.100 -0.002 0.000 1.285 83 Y CB 0.574 39.026 38.460 -0.013 0.000 1.166 83 Y HN -0.064 nan 8.280 nan 0.000 0.525 84 R N -0.603 120.004 120.500 0.179 0.000 2.728 84 R HA 0.472 4.812 4.340 0.001 0.000 0.274 84 R C -1.975 174.407 176.300 0.136 0.000 1.030 84 R CA -0.972 55.216 56.100 0.147 0.000 0.876 84 R CB 1.162 31.567 30.300 0.174 0.000 1.259 84 R HN -0.117 nan 8.270 nan 0.000 0.468 85 N N -0.477 118.248 118.700 0.041 0.000 2.519 85 N HA 0.378 5.118 4.740 0.001 0.000 0.291 85 N C -1.019 174.355 175.510 -0.226 0.000 1.107 85 N CA -0.192 52.803 53.050 -0.090 0.000 0.904 85 N CB 2.308 40.653 38.487 -0.235 0.000 1.500 85 N HN 0.752 nan 8.380 nan 0.000 0.510 86 A N 2.146 124.922 122.820 -0.074 0.000 2.345 86 A HA 0.196 4.517 4.320 0.001 0.000 0.225 86 A C -0.044 177.557 177.584 0.029 0.000 1.243 86 A CA 0.079 52.095 52.037 -0.036 0.000 0.875 86 A CB -0.859 18.138 19.000 -0.004 0.000 0.929 86 A HN 0.939 nan 8.150 nan 0.000 0.502 87 H N 0.238 119.376 119.070 0.113 0.000 2.677 87 H HA -0.153 4.403 4.556 0.000 0.000 0.321 87 H C 0.108 175.487 175.328 0.085 0.000 1.171 87 H CA 0.463 56.562 56.048 0.085 0.000 1.139 87 H CB -1.766 28.031 29.762 0.058 0.000 1.515 87 H HN 0.702 nan 8.280 nan 0.000 0.423 88 S N -1.437 114.391 115.700 0.213 0.000 2.611 88 S HA 0.912 5.382 4.470 0.001 0.000 0.268 88 S C -0.885 173.866 174.600 0.252 0.000 1.156 88 S CA -0.648 57.675 58.200 0.204 0.000 0.817 88 S CB 2.471 65.778 63.200 0.179 0.000 1.122 88 S HN 0.902 nan 8.310 nan 0.000 0.466 89 A N 0.447 123.377 122.820 0.184 0.000 2.549 89 A HA 0.873 5.194 4.320 0.001 0.000 0.297 89 A C -0.717 176.902 177.584 0.059 0.000 1.061 89 A CA -0.743 51.322 52.037 0.048 0.000 0.690 89 A CB 1.729 20.715 19.000 -0.023 0.000 1.287 89 A HN 0.841 nan 8.150 nan 0.000 0.402 90 T N 1.828 116.364 114.554 -0.030 0.000 2.841 90 T HA 0.712 5.063 4.350 0.001 0.000 0.283 90 T C -0.119 174.416 174.700 -0.274 0.000 1.000 90 T CA -0.113 61.869 62.100 -0.196 0.000 0.977 90 T CB 1.461 70.074 68.868 -0.425 0.000 0.979 90 T HN 1.050 nan 8.240 nan 0.000 0.446 91 T N 0.097 114.468 114.554 -0.306 0.000 2.829 91 T HA 0.626 4.976 4.350 0.001 0.000 0.280 91 T C -1.036 173.455 174.700 -0.349 0.000 0.999 91 T CA -0.864 61.108 62.100 -0.214 0.000 0.983 91 T CB 1.186 69.987 68.868 -0.113 0.000 0.968 91 T HN 0.560 nan 8.240 nan 0.000 0.446 92 W N 1.838 122.803 121.300 -0.557 0.000 2.475 92 W HA 0.564 5.221 4.660 -0.004 0.000 0.317 92 W C 0.015 176.203 176.519 -0.552 0.000 1.046 92 W CA -0.864 56.090 57.345 -0.653 0.000 1.215 92 W CB 2.223 30.860 29.460 -1.372 0.000 1.335 92 W HN 0.708 nan 8.180 nan 0.000 0.471 93 S N 2.131 117.773 115.700 -0.097 0.000 2.519 93 S HA 0.882 5.353 4.470 0.001 0.000 0.309 93 S C -0.085 174.517 174.600 0.004 0.000 1.100 93 S CA -0.010 58.160 58.200 -0.051 0.000 1.059 93 S CB 1.332 64.508 63.200 -0.039 0.000 1.008 93 S HN 0.754 nan 8.310 nan 0.000 0.478 94 G N 2.790 111.615 108.800 0.040 0.000 2.435 94 G HA2 0.514 4.475 3.960 0.001 0.000 0.296 94 G HA3 0.514 4.475 3.960 0.001 0.000 0.296 94 G C -2.086 172.881 174.900 0.112 0.000 1.240 94 G CA -0.639 44.510 45.100 0.081 0.000 0.872 94 G HN 0.881 nan 8.290 nan 0.000 0.480 95 Q N -1.343 118.532 119.800 0.125 0.000 2.416 95 Q HA 0.641 4.982 4.340 0.001 0.000 0.281 95 Q C -1.882 174.217 176.000 0.164 0.000 1.067 95 Q CA -1.088 54.803 55.803 0.146 0.000 0.809 95 Q CB 2.661 31.464 28.738 0.109 0.000 1.418 95 Q HN 0.811 nan 8.270 nan 0.000 0.411 96 Y N 1.454 121.790 120.300 0.060 0.000 2.313 96 Y HA 0.562 5.111 4.550 -0.002 0.000 0.332 96 Y C -1.456 174.495 175.900 0.086 0.000 1.071 96 Y CA -0.617 57.507 58.100 0.040 0.000 1.169 96 Y CB 1.438 39.909 38.460 0.017 0.000 1.192 96 Y HN 0.483 nan 8.280 nan 0.000 0.487 97 V N 7.454 127.062 119.914 -0.509 0.000 2.376 97 V HA 0.533 4.654 4.120 0.001 0.000 0.287 97 V C 0.586 176.265 176.094 -0.691 0.000 1.015 97 V CA -0.353 61.700 62.300 -0.413 0.000 0.834 97 V CB 0.767 32.504 31.823 -0.143 0.000 1.001 97 V HN 1.078 nan 8.190 nan 0.000 0.428 98 G N 2.492 110.885 108.800 -0.679 0.000 2.525 98 G HA2 0.759 4.719 3.960 0.001 0.000 0.287 98 G HA3 0.759 4.719 3.960 0.001 0.000 0.287 98 G C 0.367 175.212 174.900 -0.092 0.000 1.350 98 G CA 0.274 45.147 45.100 -0.378 0.000 1.039 98 G HN 1.517 nan 8.290 nan 0.000 0.513 99 G N -1.636 107.175 108.800 0.018 0.000 2.416 99 G HA2 0.416 4.377 3.960 0.001 0.000 0.203 99 G HA3 0.416 4.377 3.960 0.001 0.000 0.203 99 G C 0.157 175.079 174.900 0.037 0.000 1.227 99 G CA 0.099 45.218 45.100 0.030 0.000 1.041 99 G HN 1.968 nan 8.290 nan 0.000 0.546 100 A N 0.097 122.934 122.820 0.028 0.000 2.438 100 A HA 0.575 4.896 4.320 0.001 0.000 0.280 100 A C 0.854 178.458 177.584 0.034 0.000 1.160 100 A CA 1.431 53.485 52.037 0.028 0.000 0.821 100 A CB -0.357 18.656 19.000 0.022 0.000 1.101 100 A HN 1.646 nan 8.150 nan 0.000 0.515 101 E N -0.452 119.774 120.200 0.043 0.000 2.310 101 E HA -0.153 4.197 4.350 0.001 0.000 0.260 101 E C 0.175 176.830 176.600 0.091 0.000 1.101 101 E CA 0.831 57.268 56.400 0.062 0.000 0.751 101 E CB -2.404 27.328 29.700 0.054 0.000 1.285 101 E HN 1.455 nan 8.360 nan 0.000 0.400 102 A N 1.834 124.719 122.820 0.109 0.000 2.567 102 A HA 0.256 4.577 4.320 0.001 0.000 0.240 102 A C 0.935 178.735 177.584 0.361 0.000 1.053 102 A CA 0.844 52.988 52.037 0.179 0.000 0.755 102 A CB 0.230 19.416 19.000 0.310 0.000 0.978 102 A HN 0.340 nan 8.150 nan 0.000 0.507 103 R N 1.683 122.352 120.500 0.281 0.000 2.808 103 R HA 0.771 5.112 4.340 0.001 0.000 0.272 103 R C -1.579 174.833 176.300 0.187 0.000 0.995 103 R CA -0.848 55.466 56.100 0.357 0.000 0.917 103 R CB 1.440 31.876 30.300 0.227 0.000 1.217 103 R HN 0.484 nan 8.270 nan 0.000 0.471 104 I N 1.571 122.243 120.570 0.170 0.000 2.410 104 I HA 0.291 4.462 4.170 0.001 0.000 0.286 104 I C -0.844 175.430 176.117 0.261 0.000 1.009 104 I CA -0.793 60.570 61.300 0.105 0.000 1.111 104 I CB 1.909 39.834 38.000 -0.125 0.000 1.262 104 I HN 0.573 nan 8.210 nan 0.000 0.443 105 N N 4.507 123.324 118.700 0.195 0.000 2.425 105 N HA 0.533 5.274 4.740 0.001 0.000 0.268 105 N C -0.545 175.085 175.510 0.201 0.000 0.991 105 N CA -0.463 52.702 53.050 0.191 0.000 0.931 105 N CB 1.720 40.276 38.487 0.114 0.000 1.130 105 N HN 0.632 nan 8.380 nan 0.000 0.493 106 T N -0.999 113.710 114.554 0.258 0.000 2.883 106 T HA 0.410 4.761 4.350 0.001 0.000 0.296 106 T C -1.011 173.805 174.700 0.193 0.000 1.117 106 T CA -0.969 61.273 62.100 0.238 0.000 1.006 106 T CB 1.811 70.914 68.868 0.391 0.000 1.191 106 T HN 0.258 nan 8.240 nan 0.000 0.508 107 Q N 0.877 120.732 119.800 0.090 0.000 2.345 107 Q HA 0.513 4.854 4.340 0.001 0.000 0.268 107 Q C -1.068 174.895 176.000 -0.062 0.000 1.054 107 Q CA -0.950 54.825 55.803 -0.047 0.000 0.835 107 Q CB 2.554 31.230 28.738 -0.103 0.000 1.339 107 Q HN 0.854 nan 8.270 nan 0.000 0.447 108 W N 1.851 123.013 121.300 -0.229 0.000 2.864 108 W HA 0.731 5.390 4.660 -0.002 0.000 0.343 108 W C -1.953 174.345 176.519 -0.368 0.000 1.109 108 W CA -1.084 55.975 57.345 -0.476 0.000 1.192 108 W CB 0.782 29.671 29.460 -0.952 0.000 1.426 108 W HN 0.420 nan 8.180 nan 0.000 0.529 109 L N 3.789 125.018 121.223 0.009 0.000 2.349 109 L HA 0.487 4.828 4.340 0.001 0.000 0.278 109 L C -0.586 176.306 176.870 0.036 0.000 0.996 109 L CA -0.913 53.934 54.840 0.011 0.000 0.825 109 L CB 2.104 44.117 42.059 -0.077 0.000 1.243 109 L HN 0.453 nan 8.230 nan 0.000 0.412 110 L N 3.356 124.652 121.223 0.122 0.000 2.294 110 L HA 0.575 4.916 4.340 0.001 0.000 0.283 110 L C -0.726 176.152 176.870 0.013 0.000 1.015 110 L CA 0.064 54.913 54.840 0.015 0.000 0.831 110 L CB 1.476 43.518 42.059 -0.028 0.000 1.217 110 L HN 0.549 nan 8.230 nan 0.000 0.420 111 T N 2.665 117.223 114.554 0.007 0.000 2.823 111 T HA 0.481 4.832 4.350 0.001 0.000 0.279 111 T C -0.402 174.318 174.700 0.033 0.000 0.998 111 T CA -0.393 61.710 62.100 0.004 0.000 0.994 111 T CB 1.686 70.549 68.868 -0.008 0.000 0.960 111 T HN 0.591 nan 8.240 nan 0.000 0.448 112 S N 1.059 116.775 115.700 0.027 0.000 2.532 112 S HA 0.685 5.156 4.470 0.001 0.000 0.301 112 S C 0.500 175.126 174.600 0.044 0.000 1.083 112 S CA -0.911 57.319 58.200 0.050 0.000 1.025 112 S CB 1.638 64.858 63.200 0.034 0.000 1.056 112 S HN 0.925 nan 8.310 nan 0.000 0.494 113 G N 1.958 110.796 108.800 0.062 0.000 2.361 113 G HA2 0.465 4.425 3.960 0.001 0.000 0.260 113 G HA3 0.465 4.425 3.960 0.001 0.000 0.260 113 G C 0.044 174.954 174.900 0.017 0.000 1.261 113 G CA -0.145 44.975 45.100 0.034 0.000 0.897 113 G HN 0.702 nan 8.290 nan 0.000 0.499 114 T N -1.022 113.539 114.554 0.012 0.000 2.865 114 T HA 0.724 5.074 4.350 0.001 0.000 0.294 114 T C 0.479 175.185 174.700 0.010 0.000 1.119 114 T CA -0.225 61.883 62.100 0.012 0.000 1.007 114 T CB 1.467 70.350 68.868 0.025 0.000 1.225 114 T HN 0.786 nan 8.240 nan 0.000 0.515 115 T N -0.758 113.803 114.554 0.012 0.000 2.766 115 T HA 0.303 4.654 4.350 0.001 0.000 0.295 115 T C 1.127 175.844 174.700 0.029 0.000 1.024 115 T CA -0.405 61.703 62.100 0.013 0.000 1.018 115 T CB 0.327 69.201 68.868 0.010 0.000 1.002 115 T HN 0.727 nan 8.240 nan 0.000 0.532 116 E N 0.728 120.945 120.200 0.028 0.000 2.118 116 E HA -0.139 4.212 4.350 0.001 0.000 0.195 116 E C 2.425 179.056 176.600 0.052 0.000 0.992 116 E CA 1.139 57.564 56.400 0.041 0.000 0.804 116 E CB -0.425 29.293 29.700 0.030 0.000 0.741 116 E HN 0.809 nan 8.360 nan 0.000 0.458 117 A N 1.384 124.226 122.820 0.036 0.000 2.019 117 A HA -0.135 4.186 4.320 0.001 0.000 0.219 117 A C 1.621 179.240 177.584 0.058 0.000 1.164 117 A CA 1.145 53.203 52.037 0.035 0.000 0.644 117 A CB -0.059 18.952 19.000 0.019 0.000 0.805 117 A HN 0.099 nan 8.150 nan 0.000 0.449 118 N N -0.760 117.978 118.700 0.064 0.000 2.203 118 N HA 0.274 5.015 4.740 0.001 0.000 0.207 118 N C 1.383 176.953 175.510 0.101 0.000 1.130 118 N CA 0.732 53.827 53.050 0.076 0.000 0.861 118 N CB 0.233 38.748 38.487 0.048 0.000 1.005 118 N HN 0.400 nan 8.380 nan 0.000 0.507 119 A N 0.349 123.243 122.820 0.123 0.000 1.902 119 A HA -0.139 4.181 4.320 0.001 0.000 0.217 119 A C 1.900 179.577 177.584 0.156 0.000 1.181 119 A CA 0.692 52.803 52.037 0.124 0.000 0.623 119 A CB -0.881 18.207 19.000 0.146 0.000 0.818 119 A HN 0.514 nan 8.150 nan 0.000 0.443 120 W N 1.197 122.494 121.300 -0.006 0.000 2.359 120 W HA -0.164 4.498 4.660 0.004 0.000 0.275 120 W C 1.218 177.732 176.519 -0.008 0.000 1.217 120 W CA 1.712 59.053 57.345 -0.008 0.000 1.196 120 W CB 0.153 29.608 29.460 -0.008 0.000 1.129 120 W HN 0.544 nan 8.180 nan 0.000 0.566 121 K N -0.384 120.065 120.400 0.083 0.000 2.699 121 K HA 0.132 4.452 4.320 0.001 0.000 0.210 121 K C 1.072 177.664 176.600 -0.013 0.000 1.076 121 K CA 0.590 56.885 56.287 0.014 0.000 1.109 121 K CB 0.011 32.543 32.500 0.054 0.000 0.862 121 K HN -0.134 nan 8.250 nan 0.000 0.470 122 S N -0.580 115.096 115.700 -0.039 0.000 2.501 122 S HA 0.022 4.493 4.470 0.001 0.000 0.220 122 S C 0.394 174.970 174.600 -0.041 0.000 0.997 122 S CA -0.075 58.108 58.200 -0.028 0.000 0.919 122 S CB -0.026 63.158 63.200 -0.026 0.000 0.778 122 S HN 0.208 nan 8.310 nan 0.000 0.523 123 T N 2.655 117.164 114.554 -0.076 0.000 2.809 123 T HA 0.604 4.955 4.350 0.001 0.000 0.284 123 T C -0.692 173.968 174.700 -0.066 0.000 0.992 123 T CA -0.558 61.499 62.100 -0.071 0.000 0.957 123 T CB 1.447 70.247 68.868 -0.113 0.000 0.942 123 T HN 0.180 nan 8.240 nan 0.000 0.439 124 L N 2.888 124.107 121.223 -0.007 0.000 2.343 124 L HA 0.788 5.129 4.340 0.001 0.000 0.275 124 L C -0.071 176.777 176.870 -0.036 0.000 1.056 124 L CA -0.955 53.895 54.840 0.015 0.000 0.804 124 L CB 1.522 43.666 42.059 0.143 0.000 1.203 124 L HN 0.342 nan 8.230 nan 0.000 0.440 125 V N 1.580 121.340 119.914 -0.256 0.000 2.735 125 V HA 0.992 5.112 4.120 0.001 0.000 0.310 125 V C -0.145 175.293 176.094 -1.093 0.000 1.061 125 V CA 0.209 62.161 62.300 -0.580 0.000 0.913 125 V CB 1.694 33.301 31.823 -0.360 0.000 1.005 125 V HN 0.860 nan 8.190 nan 0.000 0.428 126 G N 4.037 111.703 108.800 -1.891 0.000 2.650 126 G HA2 0.670 4.631 3.960 0.001 0.000 0.310 126 G HA3 0.670 4.631 3.960 0.001 0.000 0.310 126 G C -1.603 172.440 174.900 -1.429 0.000 1.270 126 G CA -0.102 43.973 45.100 -1.708 0.000 0.810 126 G HN 1.542 nan 8.290 nan 0.000 0.493 127 H N -1.477 117.194 119.070 -0.664 0.000 2.930 127 H HA 0.822 5.378 4.556 -0.000 0.000 0.371 127 H C -1.962 173.480 175.328 0.190 0.000 1.169 127 H CA -0.967 54.952 56.048 -0.215 0.000 1.157 127 H CB 2.553 32.224 29.762 -0.152 0.000 1.789 127 H HN 0.337 nan 8.280 nan 0.000 0.547 128 D N 1.101 121.745 120.400 0.406 0.000 2.819 128 D HA 0.407 5.048 4.640 0.001 0.000 0.232 128 D C -0.755 175.644 176.300 0.165 0.000 1.160 128 D CA -0.435 53.728 54.000 0.273 0.000 0.858 128 D CB 2.699 43.684 40.800 0.308 0.000 1.610 128 D HN 0.645 nan 8.370 nan 0.000 0.481 129 T N 1.677 116.240 114.554 0.015 0.000 2.807 129 T HA 0.505 4.856 4.350 0.001 0.000 0.279 129 T C -0.520 174.142 174.700 -0.064 0.000 0.993 129 T CA -0.425 61.725 62.100 0.083 0.000 0.970 129 T CB 0.472 69.413 68.868 0.120 0.000 0.950 129 T HN 0.063 nan 8.240 nan 0.000 0.441 130 F N 2.389 122.489 119.950 0.249 0.000 2.443 130 F HA 0.615 5.142 4.527 0.001 0.000 0.335 130 F C 1.114 177.225 175.800 0.518 0.000 1.104 130 F CA -0.641 57.564 58.000 0.341 0.000 1.013 130 F CB 1.879 41.026 39.000 0.244 0.000 1.136 130 F HN 0.530 nan 8.300 nan 0.000 0.470 131 T N -1.382 113.612 114.554 0.734 0.000 2.901 131 T HA 0.402 4.752 4.350 0.001 0.000 0.293 131 T C 0.292 175.265 174.700 0.455 0.000 1.084 131 T CA -1.083 61.376 62.100 0.597 0.000 1.008 131 T CB 2.109 71.172 68.868 0.325 0.000 1.170 131 T HN 0.542 nan 8.240 nan 0.000 0.509 132 K N 0.060 120.487 120.400 0.045 0.000 2.444 132 K HA 0.260 4.581 4.320 0.001 0.000 0.193 132 K C -0.052 176.620 176.600 0.120 0.000 1.024 132 K CA 0.155 56.336 56.287 -0.176 0.000 1.077 132 K CB 0.253 32.481 32.500 -0.454 0.000 0.833 132 K HN 0.375 nan 8.250 nan 0.000 0.517 133 V N 2.004 122.008 119.914 0.150 0.000 2.417 133 V HA 0.180 4.301 4.120 0.001 0.000 0.291 133 V C 0.172 176.262 176.094 -0.007 0.000 1.024 133 V CA -1.004 61.329 62.300 0.055 0.000 0.861 133 V CB 1.652 33.485 31.823 0.016 0.000 0.985 133 V HN 0.070 nan 8.190 nan 0.000 0.436 134 K N 0.000 120.188 120.400 -0.353 0.000 2.780 134 K HA 0.000 4.321 4.320 0.001 0.000 0.191 134 K CA 0.000 55.944 56.287 -0.571 0.000 0.838 134 K CB 0.000 31.843 32.500 -1.096 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543