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 1swp_1_B DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAFKSTLV GHDTFTK 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 3.956 3.960 -0.006 0.000 0.244 16 G C 0.000 174.864 174.900 -0.061 0.000 0.946 16 G CA 0.000 45.109 45.100 0.015 0.000 0.502 17 I N 0.645 120.955 120.570 -0.433 0.000 2.406 17 I HA 0.001 4.167 4.170 -0.006 0.000 0.249 17 I C 1.375 177.459 176.117 -0.054 0.000 1.122 17 I CA 0.845 61.936 61.300 -0.349 0.000 1.431 17 I CB -0.054 37.522 38.000 -0.707 0.000 1.087 17 I HN 0.082 nan 8.210 nan 0.000 0.424 18 T N 1.888 116.343 114.554 -0.165 0.000 2.928 18 T HA 0.433 4.779 4.350 -0.006 0.000 0.305 18 T C 0.319 174.935 174.700 -0.140 0.000 1.035 18 T CA 0.601 62.604 62.100 -0.161 0.000 1.145 18 T CB 0.811 69.584 68.868 -0.159 0.000 0.963 18 T HN 0.649 nan 8.240 nan 0.000 0.545 19 G N 2.067 110.742 108.800 -0.209 0.000 2.346 19 G HA2 0.243 4.199 3.960 -0.006 0.000 0.294 19 G HA3 0.243 4.199 3.960 -0.006 0.000 0.294 19 G C -0.864 173.785 174.900 -0.418 0.000 1.294 19 G CA -1.027 43.879 45.100 -0.322 0.000 0.962 19 G HN 0.710 nan 8.290 nan 0.000 0.508 20 T N 0.660 114.911 114.554 -0.506 0.000 2.795 20 T HA 0.633 4.980 4.350 -0.006 0.000 0.282 20 T C -1.012 173.286 174.700 -0.670 0.000 0.980 20 T CA 0.272 62.072 62.100 -0.500 0.000 1.012 20 T CB 0.757 69.392 68.868 -0.387 0.000 0.936 20 T HN 0.484 nan 8.240 nan 0.000 0.457 21 W N 1.689 122.682 121.300 -0.512 0.000 2.950 21 W HA 0.653 5.310 4.660 -0.005 0.000 0.340 21 W C -1.267 175.029 176.519 -0.373 0.000 1.139 21 W CA -0.994 56.195 57.345 -0.260 0.000 1.188 21 W CB 1.109 30.595 29.460 0.044 0.000 1.426 21 W HN 0.546 nan 8.180 nan 0.000 0.531 22 Y N 1.992 122.583 120.300 0.485 0.000 2.462 22 Y HA 0.367 4.913 4.550 -0.007 0.000 0.346 22 Y C 0.414 176.439 175.900 0.208 0.000 0.976 22 Y CA -1.272 57.011 58.100 0.305 0.000 1.044 22 Y CB 1.413 39.959 38.460 0.144 0.000 1.230 22 Y HN 0.418 nan 8.280 nan 0.000 0.455 23 N N 0.671 119.418 118.700 0.078 0.000 2.530 23 N HA 0.083 4.819 4.740 -0.006 0.000 0.283 23 N C 0.692 176.173 175.510 -0.049 0.000 1.238 23 N CA -0.808 52.055 53.050 -0.311 0.000 0.971 23 N CB 0.472 38.411 38.487 -0.913 0.000 1.195 23 N HN 0.664 nan 8.380 nan 0.000 0.583 24 Q N -0.271 119.496 119.800 -0.054 0.000 2.508 24 Q HA -0.056 4.281 4.340 -0.006 0.000 0.214 24 Q C 0.654 176.671 176.000 0.028 0.000 0.979 24 Q CA 1.308 57.120 55.803 0.015 0.000 0.911 24 Q CB -0.557 28.200 28.738 0.031 0.000 0.969 24 Q HN 0.755 nan 8.270 nan 0.000 0.504 25 L N -0.637 120.605 121.223 0.032 0.000 2.585 25 L HA 0.293 4.629 4.340 -0.006 0.000 0.226 25 L C 1.077 177.984 176.870 0.061 0.000 1.113 25 L CA 0.342 55.212 54.840 0.049 0.000 0.876 25 L CB 0.102 42.200 42.059 0.064 0.000 1.072 25 L HN 0.409 nan 8.230 nan 0.000 0.468 26 G N -0.024 108.823 108.800 0.078 0.000 2.132 26 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.234 26 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.234 26 G C 0.211 175.208 174.900 0.162 0.000 0.989 26 G CA 0.207 45.369 45.100 0.102 0.000 0.676 26 G HN 0.268 nan 8.290 nan 0.000 0.522 27 S N 0.166 115.967 115.700 0.168 0.000 2.601 27 S HA 0.649 5.115 4.470 -0.006 0.000 0.271 27 S C 0.483 175.154 174.600 0.118 0.000 1.305 27 S CA 0.359 58.651 58.200 0.154 0.000 1.022 27 S CB 1.326 64.663 63.200 0.229 0.000 0.940 27 S HN 0.442 nan 8.310 nan 0.000 0.525 28 T N 3.117 117.642 114.554 -0.048 0.000 2.779 28 T HA 0.464 4.811 4.350 -0.006 0.000 0.280 28 T C -1.149 173.329 174.700 -0.370 0.000 0.987 28 T CA -0.300 61.716 62.100 -0.141 0.000 0.966 28 T CB 0.440 69.289 68.868 -0.032 0.000 0.933 28 T HN 0.415 nan 8.240 nan 0.000 0.442 29 F N 4.667 124.324 119.950 -0.489 0.000 2.434 29 F HA 0.622 5.146 4.527 -0.005 0.000 0.355 29 F C -1.278 174.325 175.800 -0.327 0.000 1.115 29 F CA -2.083 55.609 58.000 -0.513 0.000 1.010 29 F CB 0.263 38.925 39.000 -0.563 0.000 1.234 29 F HN 0.442 nan 8.300 nan 0.000 0.439 30 I N 7.338 127.681 120.570 -0.378 0.000 2.328 30 I HA 0.415 4.581 4.170 -0.006 0.000 0.287 30 I C -0.902 174.895 176.117 -0.534 0.000 1.012 30 I CA -0.803 60.242 61.300 -0.426 0.000 1.195 30 I CB 1.360 39.222 38.000 -0.231 0.000 1.350 30 I HN 0.314 nan 8.210 nan 0.000 0.464 31 V N 2.836 122.356 119.914 -0.657 0.000 2.680 31 V HA 0.639 4.755 4.120 -0.006 0.000 0.309 31 V C -0.131 175.749 176.094 -0.357 0.000 1.052 31 V CA -0.517 61.406 62.300 -0.629 0.000 0.908 31 V CB 1.731 33.025 31.823 -0.881 0.000 1.001 31 V HN 0.627 nan 8.190 nan 0.000 0.431 32 T N 3.044 117.438 114.554 -0.266 0.000 2.840 32 T HA 0.680 5.027 4.350 -0.006 0.000 0.287 32 T C -0.084 174.526 174.700 -0.150 0.000 0.991 32 T CA -0.175 61.817 62.100 -0.179 0.000 0.964 32 T CB 1.514 70.311 68.868 -0.119 0.000 0.954 32 T HN 1.125 nan 8.240 nan 0.000 0.438 33 A N 2.933 125.656 122.820 -0.162 0.000 2.294 33 A HA 0.707 5.023 4.320 -0.006 0.000 0.316 33 A C 0.865 178.480 177.584 0.052 0.000 1.359 33 A CA -0.626 51.324 52.037 -0.146 0.000 0.956 33 A CB -0.055 18.703 19.000 -0.404 0.000 1.155 33 A HN 0.932 nan 8.150 nan 0.000 0.544 34 G N 0.819 109.719 108.800 0.167 0.000 2.483 34 G HA2 0.441 4.398 3.960 -0.006 0.000 0.248 34 G HA3 0.441 4.398 3.960 -0.006 0.000 0.248 34 G C 1.017 176.017 174.900 0.166 0.000 1.248 34 G CA 0.139 45.317 45.100 0.129 0.000 0.838 34 G HN 1.260 nan 8.290 nan 0.000 0.566 35 A N 0.941 123.810 122.820 0.080 0.000 2.119 35 A HA -0.003 4.313 4.320 -0.006 0.000 0.217 35 A C 1.795 179.376 177.584 -0.006 0.000 1.153 35 A CA 1.632 53.701 52.037 0.054 0.000 0.692 35 A CB -0.069 18.949 19.000 0.029 0.000 0.799 35 A HN 0.721 nan 8.150 nan 0.000 0.458 36 D N -1.927 118.462 120.400 -0.018 0.000 2.328 36 D HA 0.233 4.869 4.640 -0.006 0.000 0.221 36 D C 0.977 177.196 176.300 -0.135 0.000 1.072 36 D CA 0.796 54.759 54.000 -0.061 0.000 0.850 36 D CB -0.261 40.521 40.800 -0.031 0.000 0.922 36 D HN 0.681 nan 8.370 nan 0.000 0.516 37 G N 0.129 108.798 108.800 -0.219 0.000 2.131 37 G HA2 -0.030 3.926 3.960 -0.006 0.000 0.201 37 G HA3 -0.030 3.926 3.960 -0.006 0.000 0.201 37 G C 0.277 175.115 174.900 -0.103 0.000 1.000 37 G CA -0.066 44.715 45.100 -0.533 0.000 0.680 37 G HN 0.734 nan 8.290 nan 0.000 0.514 38 A N -0.397 122.491 122.820 0.113 0.000 2.293 38 A HA 0.881 5.197 4.320 -0.006 0.000 0.302 38 A C -0.423 177.296 177.584 0.224 0.000 1.119 38 A CA -0.349 51.778 52.037 0.150 0.000 0.823 38 A CB 1.184 20.230 19.000 0.078 0.000 1.097 38 A HN 0.893 nan 8.150 nan 0.000 0.491 39 L N 1.620 122.931 121.223 0.147 0.000 2.381 39 L HA 0.701 5.038 4.340 -0.006 0.000 0.274 39 L C -0.067 176.818 176.870 0.025 0.000 0.988 39 L CA 0.231 55.112 54.840 0.068 0.000 0.824 39 L CB 1.726 43.850 42.059 0.107 0.000 1.263 39 L HN 0.931 nan 8.230 nan 0.000 0.410 40 T N 0.189 114.720 114.554 -0.039 0.000 2.923 40 T HA 0.969 5.316 4.350 -0.006 0.000 0.311 40 T C -0.169 174.477 174.700 -0.090 0.000 1.183 40 T CA -0.316 61.762 62.100 -0.036 0.000 1.020 40 T CB 2.320 71.175 68.868 -0.021 0.000 1.165 40 T HN 0.961 nan 8.240 nan 0.000 0.482 41 G N 1.149 109.912 108.800 -0.062 0.000 2.404 41 G HA2 0.531 4.488 3.960 -0.006 0.000 0.253 41 G HA3 0.531 4.488 3.960 -0.006 0.000 0.253 41 G C -1.277 173.612 174.900 -0.018 0.000 1.253 41 G CA -0.149 44.900 45.100 -0.084 0.000 0.917 41 G HN 1.219 nan 8.290 nan 0.000 0.480 42 T N -1.635 112.913 114.554 -0.010 0.000 2.906 42 T HA 0.682 5.028 4.350 -0.006 0.000 0.295 42 T C -1.676 173.126 174.700 0.170 0.000 1.061 42 T CA -0.488 61.657 62.100 0.074 0.000 1.000 42 T CB 2.639 71.535 68.868 0.046 0.000 1.103 42 T HN 0.887 nan 8.240 nan 0.000 0.486 43 Y N 0.298 120.677 120.300 0.132 0.000 2.442 43 Y HA 0.568 5.114 4.550 -0.006 0.000 0.344 43 Y C -0.650 175.448 175.900 0.331 0.000 0.976 43 Y CA -0.859 57.362 58.100 0.201 0.000 1.040 43 Y CB 2.043 40.597 38.460 0.156 0.000 1.228 43 Y HN 0.837 nan 8.280 nan 0.000 0.451 44 E N 3.005 123.371 120.200 0.277 0.000 2.191 44 E HA 0.374 4.720 4.350 -0.006 0.000 0.263 44 E C -1.379 175.450 176.600 0.382 0.000 0.881 44 E CA -0.515 56.112 56.400 0.378 0.000 0.757 44 E CB 1.516 31.333 29.700 0.195 0.000 1.147 44 E HN 0.515 nan 8.360 nan 0.000 0.414 45 S N 2.317 118.319 115.700 0.503 0.000 2.499 45 S HA 0.384 4.850 4.470 -0.006 0.000 0.279 45 S C 0.764 175.469 174.600 0.175 0.000 1.219 45 S CA -0.035 58.373 58.200 0.347 0.000 1.062 45 S CB 1.232 64.514 63.200 0.137 0.000 0.978 45 S HN 0.660 nan 8.310 nan 0.000 0.489 46 A N 4.054 126.957 122.820 0.138 0.000 2.119 46 A HA 0.270 4.586 4.320 -0.006 0.000 0.217 46 A C 0.815 178.420 177.584 0.036 0.000 1.153 46 A CA 1.017 53.103 52.037 0.082 0.000 0.692 46 A CB -0.373 18.674 19.000 0.078 0.000 0.799 46 A HN 1.083 nan 8.150 nan 0.000 0.458 47 V N -5.825 114.092 119.914 0.005 0.000 3.130 47 V HA 0.883 5.000 4.120 -0.006 0.000 0.310 47 V C 0.181 176.189 176.094 -0.142 0.000 1.158 47 V CA -0.378 61.891 62.300 -0.052 0.000 1.029 47 V CB 0.846 32.639 31.823 -0.050 0.000 1.057 47 V HN 1.919 nan 8.190 nan 0.000 0.436 48 G N 1.771 110.478 108.800 -0.155 0.000 2.685 48 G HA2 -0.161 3.796 3.960 -0.006 0.000 0.387 48 G HA3 -0.161 3.796 3.960 -0.006 0.000 0.387 48 G C -0.484 174.300 174.900 -0.193 0.000 1.324 48 G CA 0.034 44.994 45.100 -0.233 0.000 0.878 48 G HN 1.728 nan 8.290 nan 0.000 0.527 49 N N 1.235 119.801 118.700 -0.223 0.000 2.895 49 N HA 0.590 5.327 4.740 -0.006 0.000 0.277 49 N C 0.174 175.619 175.510 -0.109 0.000 1.185 49 N CA 1.162 54.133 53.050 -0.130 0.000 1.106 49 N CB -0.443 37.980 38.487 -0.107 0.000 1.422 49 N HN 1.530 nan 8.380 nan 0.000 0.521 50 A N 1.931 124.736 122.820 -0.026 0.000 2.612 50 A HA 0.686 5.002 4.320 -0.006 0.000 0.293 50 A C -1.476 176.239 177.584 0.219 0.000 1.075 50 A CA -0.855 51.277 52.037 0.159 0.000 0.680 50 A CB 1.204 20.190 19.000 -0.023 0.000 1.279 50 A HN 0.520 nan 8.150 nan 0.000 0.411 51 E N 0.650 121.066 120.200 0.360 0.000 2.381 51 E HA 0.620 4.966 4.350 -0.006 0.000 0.286 51 E C -0.235 176.436 176.600 0.118 0.000 0.960 51 E CA -0.077 56.427 56.400 0.172 0.000 0.793 51 E CB 1.237 30.966 29.700 0.050 0.000 1.225 51 E HN 1.757 nan 8.360 nan 0.000 0.420 52 S N 0.563 116.295 115.700 0.053 0.000 3.569 52 S HA -0.200 4.266 4.470 -0.006 0.000 0.635 52 S C -0.299 174.363 174.600 0.102 0.000 2.396 52 S CA 0.608 58.806 58.200 -0.003 0.000 2.612 52 S CB -0.270 62.819 63.200 -0.185 0.000 0.331 52 S HN 0.735 nan 8.310 nan 0.000 1.764 53 R N -0.105 120.422 120.500 0.045 0.000 2.490 53 R HA 0.610 4.946 4.340 -0.006 0.000 0.278 53 R C -1.040 175.212 176.300 -0.081 0.000 1.069 53 R CA 0.122 56.279 56.100 0.095 0.000 1.080 53 R CB 0.453 30.797 30.300 0.074 0.000 1.030 53 R HN 0.444 nan 8.270 nan 0.000 0.491 54 Y N -0.037 120.370 120.300 0.178 0.000 2.512 54 Y HA 0.344 4.891 4.550 -0.005 0.000 0.348 54 Y C -0.293 175.629 175.900 0.036 0.000 0.990 54 Y CA -1.059 57.094 58.100 0.088 0.000 1.033 54 Y CB 1.586 40.050 38.460 0.006 0.000 1.259 54 Y HN 0.170 nan 8.280 nan 0.000 0.461 55 V N 4.500 124.501 119.914 0.145 0.000 2.649 55 V HA 0.362 4.478 4.120 -0.006 0.000 0.292 55 V C -0.164 175.966 176.094 0.060 0.000 1.055 55 V CA -0.363 61.984 62.300 0.079 0.000 1.023 55 V CB 0.760 32.610 31.823 0.045 0.000 0.992 55 V HN 0.600 nan 8.190 nan 0.000 0.480 56 L N 2.573 123.841 121.223 0.074 0.000 2.283 56 L HA 1.067 5.403 4.340 -0.006 0.000 0.259 56 L C -0.406 176.520 176.870 0.094 0.000 1.027 56 L CA -0.285 54.617 54.840 0.103 0.000 0.828 56 L CB 2.367 44.523 42.059 0.163 0.000 1.380 56 L HN 0.578 nan 8.230 nan 0.000 0.425 57 T N -0.873 113.766 114.554 0.142 0.000 2.886 57 T HA 0.814 5.160 4.350 -0.006 0.000 0.330 57 T C -0.717 174.100 174.700 0.196 0.000 1.488 57 T CA 0.148 62.324 62.100 0.125 0.000 1.054 57 T CB 1.397 70.314 68.868 0.081 0.000 1.348 57 T HN 1.432 nan 8.240 nan 0.000 0.489 58 G N 2.433 111.345 108.800 0.186 0.000 2.561 58 G HA2 0.701 4.658 3.960 -0.006 0.000 0.310 58 G HA3 0.701 4.658 3.960 -0.006 0.000 0.310 58 G C -2.011 173.005 174.900 0.194 0.000 1.292 58 G CA -0.758 44.480 45.100 0.228 0.000 0.811 58 G HN 0.726 nan 8.290 nan 0.000 0.482 59 R N -1.236 119.392 120.500 0.213 0.000 2.836 59 R HA 0.665 5.001 4.340 -0.006 0.000 0.269 59 R C -1.615 174.854 176.300 0.282 0.000 1.010 59 R CA -0.690 55.526 56.100 0.193 0.000 0.930 59 R CB 1.820 32.176 30.300 0.094 0.000 1.218 59 R HN 0.947 nan 8.270 nan 0.000 0.473 60 Y N -2.453 117.880 120.300 0.054 0.000 2.609 60 Y HA 0.375 4.921 4.550 -0.007 0.000 0.336 60 Y C -0.952 174.970 175.900 0.036 0.000 1.129 60 Y CA -1.469 56.662 58.100 0.052 0.000 1.040 60 Y CB 0.972 39.454 38.460 0.036 0.000 1.310 60 Y HN 0.413 nan 8.280 nan 0.000 0.460 61 D N 1.552 121.964 120.400 0.021 0.000 2.412 61 D HA 0.112 4.748 4.640 -0.006 0.000 0.257 61 D C 0.685 176.906 176.300 -0.132 0.000 1.217 61 D CA 0.850 54.815 54.000 -0.059 0.000 0.897 61 D CB 1.021 41.859 40.800 0.063 0.000 1.132 61 D HN 0.693 nan 8.370 nan 0.000 0.493 62 S N 2.173 117.696 115.700 -0.296 0.000 2.556 62 S HA 0.343 4.810 4.470 -0.006 0.000 0.216 62 S C 0.634 175.216 174.600 -0.029 0.000 0.970 62 S CA -0.251 57.817 58.200 -0.220 0.000 0.912 62 S CB 0.556 63.554 63.200 -0.336 0.000 0.790 62 S HN 0.461 nan 8.310 nan 0.000 0.504 63 A N 2.616 125.430 122.820 -0.010 0.000 3.409 63 A HA 0.590 4.906 4.320 -0.006 0.000 0.282 63 A C -2.680 174.927 177.584 0.039 0.000 1.064 63 A CA -1.065 50.984 52.037 0.020 0.000 0.889 63 A CB 0.409 19.410 19.000 0.001 0.000 1.251 63 A HN 0.368 nan 8.150 nan 0.000 0.538 64 P HA 0.553 nan 4.420 nan 0.000 0.276 64 P C 0.254 177.592 177.300 0.064 0.000 1.261 64 P CA -0.150 62.997 63.100 0.078 0.000 0.800 64 P CB 0.999 32.770 31.700 0.118 0.000 1.066 65 A N 0.523 123.379 122.820 0.060 0.000 2.386 65 A HA 0.392 4.708 4.320 -0.006 0.000 0.248 65 A C 1.046 178.662 177.584 0.053 0.000 1.082 65 A CA 0.232 52.298 52.037 0.048 0.000 0.789 65 A CB -0.508 18.517 19.000 0.042 0.000 1.025 65 A HN 0.635 nan 8.150 nan 0.000 0.490 66 T N -1.887 112.692 114.554 0.043 0.000 3.174 66 T HA 0.143 4.489 4.350 -0.006 0.000 0.269 66 T C 0.269 174.990 174.700 0.035 0.000 1.017 66 T CA 0.444 62.569 62.100 0.043 0.000 0.899 66 T CB -0.145 68.746 68.868 0.039 0.000 1.077 66 T HN 0.692 nan 8.240 nan 0.000 0.552 67 D N 1.509 121.929 120.400 0.033 0.000 2.363 67 D HA 0.198 4.834 4.640 -0.006 0.000 0.226 67 D C 1.651 177.967 176.300 0.027 0.000 1.020 67 D CA 0.634 54.651 54.000 0.027 0.000 0.892 67 D CB -0.671 40.143 40.800 0.024 0.000 0.900 67 D HN 0.583 nan 8.370 nan 0.000 0.531 68 G N -0.842 107.978 108.800 0.033 0.000 2.154 68 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.186 68 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.186 68 G C 0.211 175.131 174.900 0.033 0.000 1.000 68 G CA 0.019 45.137 45.100 0.031 0.000 0.664 68 G HN 0.372 nan 8.290 nan 0.000 0.513 69 S N -0.004 115.720 115.700 0.040 0.000 2.593 69 S HA 0.605 5.071 4.470 -0.006 0.000 0.269 69 S C 1.144 175.779 174.600 0.058 0.000 1.334 69 S CA 0.253 58.480 58.200 0.044 0.000 1.015 69 S CB 1.269 64.498 63.200 0.047 0.000 0.912 69 S HN 1.217 nan 8.310 nan 0.000 0.541 70 G N 0.431 109.266 108.800 0.059 0.000 2.580 70 G HA2 0.449 4.405 3.960 -0.006 0.000 0.278 70 G HA3 0.449 4.405 3.960 -0.006 0.000 0.278 70 G C -0.747 174.234 174.900 0.136 0.000 1.212 70 G CA -0.528 44.620 45.100 0.079 0.000 0.939 70 G HN 0.572 nan 8.290 nan 0.000 0.513 71 T N 0.904 115.589 114.554 0.218 0.000 2.733 71 T HA 0.538 4.885 4.350 -0.006 0.000 0.294 71 T C 0.632 175.465 174.700 0.221 0.000 0.956 71 T CA -0.032 62.215 62.100 0.246 0.000 0.987 71 T CB 1.090 70.155 68.868 0.328 0.000 0.920 71 T HN 0.806 nan 8.240 nan 0.000 0.470 72 A N 4.118 127.043 122.820 0.175 0.000 2.462 72 A HA 0.694 5.011 4.320 -0.006 0.000 0.243 72 A C 0.040 177.742 177.584 0.197 0.000 1.076 72 A CA -0.325 51.806 52.037 0.157 0.000 0.773 72 A CB -0.271 18.797 19.000 0.113 0.000 1.010 72 A HN 0.968 nan 8.150 nan 0.000 0.493 73 L N -0.924 120.415 121.223 0.194 0.000 2.838 73 L HA 0.996 5.332 4.340 -0.006 0.000 0.266 73 L C -0.282 176.721 176.870 0.222 0.000 1.040 73 L CA -0.256 54.728 54.840 0.241 0.000 0.906 73 L CB 1.531 43.752 42.059 0.270 0.000 1.501 73 L HN 1.209 nan 8.230 nan 0.000 0.407 74 G N -0.884 108.081 108.800 0.275 0.000 2.698 74 G HA2 0.671 4.628 3.960 -0.006 0.000 0.293 74 G HA3 0.671 4.628 3.960 -0.006 0.000 0.293 74 G C -2.472 172.657 174.900 0.382 0.000 1.437 74 G CA -0.123 45.105 45.100 0.214 0.000 0.852 74 G HN 1.532 nan 8.290 nan 0.000 0.499 75 W N -0.493 120.872 121.300 0.107 0.000 3.066 75 W HA 0.787 5.444 4.660 -0.005 0.000 0.330 75 W C -1.276 175.332 176.519 0.149 0.000 1.253 75 W CA -1.171 56.229 57.345 0.092 0.000 1.187 75 W CB 0.996 30.476 29.460 0.033 0.000 1.434 75 W HN 0.625 nan 8.180 nan 0.000 0.572 76 T N 1.845 116.578 114.554 0.298 0.000 2.900 76 T HA 0.671 5.017 4.350 -0.006 0.000 0.295 76 T C -1.553 173.229 174.700 0.138 0.000 1.044 76 T CA -0.650 61.528 62.100 0.131 0.000 0.995 76 T CB 1.913 70.811 68.868 0.049 0.000 1.072 76 T HN 0.484 nan 8.240 nan 0.000 0.473 77 V N 1.822 121.715 119.914 -0.034 0.000 2.623 77 V HA 0.766 4.882 4.120 -0.006 0.000 0.304 77 V C -0.354 175.382 176.094 -0.598 0.000 1.054 77 V CA -0.999 61.097 62.300 -0.338 0.000 0.882 77 V CB 1.729 33.189 31.823 -0.606 0.000 1.002 77 V HN 1.104 nan 8.190 nan 0.000 0.424 78 A N 3.604 126.144 122.820 -0.467 0.000 2.276 78 A HA 0.630 4.947 4.320 -0.006 0.000 0.316 78 A C -0.632 176.682 177.584 -0.450 0.000 1.229 78 A CA -0.473 51.342 52.037 -0.369 0.000 0.851 78 A CB 0.326 19.257 19.000 -0.114 0.000 1.165 78 A HN 0.937 nan 8.150 nan 0.000 0.513 79 W N 2.520 123.737 121.300 -0.139 0.000 1.992 79 W HA 0.327 4.983 4.660 -0.007 0.000 0.449 79 W C 0.775 177.306 176.519 0.020 0.000 0.617 79 W CA 0.039 57.182 57.345 -0.337 0.000 2.341 79 W CB 0.035 29.258 29.460 -0.394 0.000 1.156 79 W HN 0.633 nan 8.180 nan 0.000 0.538 80 K N 2.674 123.276 120.400 0.336 0.000 2.397 80 K HA 0.314 4.631 4.320 -0.006 0.000 0.253 80 K C -0.302 176.497 176.600 0.332 0.000 0.932 80 K CA -0.548 55.932 56.287 0.322 0.000 0.795 80 K CB 0.901 33.480 32.500 0.131 0.000 1.159 80 K HN 0.117 nan 8.250 nan 0.000 0.424 81 N N 1.461 120.273 118.700 0.186 0.000 3.387 81 N HA 0.139 4.875 4.740 -0.006 0.000 0.322 81 N C -0.145 175.287 175.510 -0.130 0.000 1.588 81 N CA -0.770 52.243 53.050 -0.061 0.000 0.778 81 N CB 0.075 38.347 38.487 -0.357 0.000 1.883 81 N HN 0.534 nan 8.380 nan 0.000 0.628 82 N N -1.270 117.233 118.700 -0.329 0.000 2.381 82 N HA -0.061 4.675 4.740 -0.006 0.000 0.182 82 N C 0.243 175.464 175.510 -0.482 0.000 1.025 82 N CA 1.149 53.912 53.050 -0.478 0.000 0.888 82 N CB -0.002 38.053 38.487 -0.720 0.000 0.965 82 N HN 0.454 nan 8.380 nan 0.000 0.438 83 Y N -0.220 120.055 120.300 -0.041 0.000 2.522 83 Y HA 0.229 4.775 4.550 -0.006 0.000 0.277 83 Y C 1.263 177.176 175.900 0.023 0.000 1.104 83 Y CA -0.024 58.068 58.100 -0.013 0.000 1.260 83 Y CB 0.428 38.873 38.460 -0.024 0.000 1.151 83 Y HN -0.052 nan 8.280 nan 0.000 0.539 84 R N 0.026 120.633 120.500 0.178 0.000 2.741 84 R HA 0.247 4.583 4.340 -0.006 0.000 0.276 84 R C -2.225 174.166 176.300 0.152 0.000 1.028 84 R CA -0.734 55.453 56.100 0.145 0.000 0.865 84 R CB 0.962 31.355 30.300 0.156 0.000 1.268 84 R HN 0.003 nan 8.270 nan 0.000 0.475 85 N N 0.109 118.822 118.700 0.022 0.000 2.448 85 N HA 0.452 5.188 4.740 -0.006 0.000 0.279 85 N C -0.246 175.119 175.510 -0.241 0.000 1.025 85 N CA 0.160 53.132 53.050 -0.130 0.000 0.898 85 N CB 2.143 40.410 38.487 -0.366 0.000 1.303 85 N HN 0.662 nan 8.380 nan 0.000 0.495 86 A N 2.287 125.056 122.820 -0.084 0.000 2.178 86 A HA 0.079 4.395 4.320 -0.006 0.000 0.211 86 A C 0.037 177.620 177.584 -0.001 0.000 1.157 86 A CA 0.387 52.394 52.037 -0.051 0.000 0.780 86 A CB -0.493 18.494 19.000 -0.023 0.000 0.828 86 A HN 0.840 nan 8.150 nan 0.000 0.476 87 H N 0.205 119.334 119.070 0.099 0.000 2.748 87 H HA -0.136 4.416 4.556 -0.006 0.000 0.322 87 H C -0.016 175.351 175.328 0.066 0.000 1.208 87 H CA 0.803 56.893 56.048 0.070 0.000 1.151 87 H CB -2.143 27.644 29.762 0.042 0.000 1.505 87 H HN 0.807 nan 8.280 nan 0.000 0.429 88 S N -1.659 114.154 115.700 0.188 0.000 2.588 88 S HA 0.928 5.394 4.470 -0.006 0.000 0.269 88 S C -0.647 174.110 174.600 0.261 0.000 1.157 88 S CA -0.432 57.879 58.200 0.185 0.000 0.824 88 S CB 3.236 66.513 63.200 0.128 0.000 1.126 88 S HN 0.949 nan 8.310 nan 0.000 0.464 89 A N 0.637 123.564 122.820 0.177 0.000 2.572 89 A HA 0.889 5.205 4.320 -0.006 0.000 0.295 89 A C -0.678 176.915 177.584 0.015 0.000 1.072 89 A CA -0.741 51.316 52.037 0.034 0.000 0.691 89 A CB 1.773 20.742 19.000 -0.051 0.000 1.291 89 A HN 0.868 nan 8.150 nan 0.000 0.404 90 T N 1.574 116.066 114.554 -0.104 0.000 2.876 90 T HA 0.740 5.086 4.350 -0.006 0.000 0.289 90 T C -0.405 174.041 174.700 -0.424 0.000 1.014 90 T CA -0.040 61.858 62.100 -0.337 0.000 0.986 90 T CB 1.552 70.026 68.868 -0.656 0.000 1.021 90 T HN 1.113 nan 8.240 nan 0.000 0.458 91 T N 0.174 114.465 114.554 -0.439 0.000 2.824 91 T HA 0.612 4.958 4.350 -0.006 0.000 0.282 91 T C -1.041 173.373 174.700 -0.477 0.000 0.993 91 T CA -0.842 61.055 62.100 -0.339 0.000 0.967 91 T CB 1.101 69.868 68.868 -0.168 0.000 0.960 91 T HN 0.519 nan 8.240 nan 0.000 0.441 92 W N 2.290 123.181 121.300 -0.682 0.000 2.376 92 W HA 0.564 5.221 4.660 -0.006 0.000 0.312 92 W C 0.191 176.360 176.519 -0.583 0.000 1.060 92 W CA -0.779 56.114 57.345 -0.753 0.000 1.221 92 W CB 2.008 30.470 29.460 -1.663 0.000 1.281 92 W HN 0.769 nan 8.180 nan 0.000 0.456 93 S N 2.554 118.202 115.700 -0.087 0.000 2.502 93 S HA 0.903 5.369 4.470 -0.006 0.000 0.304 93 S C -0.158 174.470 174.600 0.046 0.000 1.097 93 S CA 0.025 58.212 58.200 -0.021 0.000 1.045 93 S CB 1.626 64.817 63.200 -0.015 0.000 1.019 93 S HN 0.734 nan 8.310 nan 0.000 0.481 94 G N 2.646 111.500 108.800 0.089 0.000 2.510 94 G HA2 0.531 4.487 3.960 -0.006 0.000 0.277 94 G HA3 0.531 4.487 3.960 -0.006 0.000 0.277 94 G C -2.024 172.957 174.900 0.135 0.000 1.223 94 G CA -0.550 44.621 45.100 0.117 0.000 0.887 94 G HN 0.969 nan 8.290 nan 0.000 0.485 95 Q N -1.216 118.669 119.800 0.141 0.000 2.379 95 Q HA 0.616 4.953 4.340 -0.006 0.000 0.278 95 Q C -1.894 174.205 176.000 0.164 0.000 1.068 95 Q CA -1.052 54.841 55.803 0.150 0.000 0.816 95 Q CB 2.621 31.427 28.738 0.113 0.000 1.387 95 Q HN 0.762 nan 8.270 nan 0.000 0.413 96 Y N 1.886 122.216 120.300 0.051 0.000 2.316 96 Y HA 0.546 5.093 4.550 -0.006 0.000 0.331 96 Y C -1.420 174.513 175.900 0.055 0.000 1.083 96 Y CA -0.410 57.701 58.100 0.018 0.000 1.206 96 Y CB 1.264 39.717 38.460 -0.012 0.000 1.195 96 Y HN 0.498 nan 8.280 nan 0.000 0.497 97 V N 6.935 126.518 119.914 -0.550 0.000 2.487 97 V HA 0.648 4.764 4.120 -0.006 0.000 0.298 97 V C 0.453 176.189 176.094 -0.596 0.000 1.028 97 V CA -0.326 61.718 62.300 -0.427 0.000 0.860 97 V CB 1.070 32.804 31.823 -0.149 0.000 0.991 97 V HN 1.064 nan 8.190 nan 0.000 0.427 98 G N 1.890 110.434 108.800 -0.427 0.000 2.642 98 G HA2 0.857 4.813 3.960 -0.006 0.000 0.291 98 G HA3 0.857 4.813 3.960 -0.006 0.000 0.291 98 G C 0.168 175.025 174.900 -0.073 0.000 1.345 98 G CA -0.077 44.880 45.100 -0.239 0.000 1.043 98 G HN 1.589 nan 8.290 nan 0.000 0.528 99 G N -2.115 106.681 108.800 -0.006 0.000 2.396 99 G HA2 0.375 4.331 3.960 -0.006 0.000 0.254 99 G HA3 0.375 4.331 3.960 -0.006 0.000 0.254 99 G C 1.137 176.050 174.900 0.023 0.000 1.248 99 G CA 0.699 45.806 45.100 0.011 0.000 1.033 99 G HN 1.744 nan 8.290 nan 0.000 0.502 100 A N -0.715 122.118 122.820 0.021 0.000 1.903 100 A HA 0.090 4.407 4.320 -0.006 0.000 0.219 100 A C 1.202 178.804 177.584 0.031 0.000 1.191 100 A CA 2.628 54.679 52.037 0.023 0.000 0.638 100 A CB -0.254 18.758 19.000 0.020 0.000 0.823 100 A HN 0.736 nan 8.150 nan 0.000 0.451 101 E N -0.259 119.964 120.200 0.037 0.000 2.207 101 E HA 0.527 4.874 4.350 -0.006 0.000 0.250 101 E C -0.987 175.659 176.600 0.076 0.000 0.890 101 E CA -0.268 56.167 56.400 0.058 0.000 0.749 101 E CB 1.331 31.067 29.700 0.061 0.000 1.193 101 E HN 0.435 nan 8.360 nan 0.000 0.423 102 A N 4.482 127.368 122.820 0.110 0.000 2.401 102 A HA 0.564 4.880 4.320 -0.006 0.000 0.259 102 A C -0.024 177.759 177.584 0.332 0.000 1.103 102 A CA -0.230 51.898 52.037 0.152 0.000 0.789 102 A CB 0.415 19.554 19.000 0.231 0.000 1.035 102 A HN 0.661 nan 8.150 nan 0.000 0.491 103 R N 1.013 121.645 120.500 0.220 0.000 2.764 103 R HA 0.709 5.045 4.340 -0.006 0.000 0.270 103 R C -1.629 174.708 176.300 0.062 0.000 1.014 103 R CA -0.810 55.455 56.100 0.275 0.000 0.904 103 R CB 1.466 31.891 30.300 0.209 0.000 1.236 103 R HN 0.499 nan 8.270 nan 0.000 0.466 104 I N 1.600 122.198 120.570 0.047 0.000 2.382 104 I HA 0.318 4.485 4.170 -0.006 0.000 0.286 104 I C -0.790 175.475 176.117 0.247 0.000 1.002 104 I CA -1.001 60.334 61.300 0.059 0.000 1.135 104 I CB 1.632 39.561 38.000 -0.117 0.000 1.288 104 I HN 0.389 nan 8.210 nan 0.000 0.448 105 N N 5.074 123.891 118.700 0.196 0.000 2.422 105 N HA 0.449 5.185 4.740 -0.006 0.000 0.266 105 N C -0.278 175.367 175.510 0.225 0.000 1.007 105 N CA -0.154 53.022 53.050 0.210 0.000 0.941 105 N CB 2.077 40.641 38.487 0.127 0.000 1.115 105 N HN 0.702 nan 8.380 nan 0.000 0.492 106 T N -0.957 113.776 114.554 0.297 0.000 2.901 106 T HA 0.510 4.856 4.350 -0.006 0.000 0.293 106 T C -0.644 174.196 174.700 0.234 0.000 1.084 106 T CA -0.885 61.382 62.100 0.279 0.000 1.008 106 T CB 2.204 71.324 68.868 0.420 0.000 1.170 106 T HN 0.248 nan 8.240 nan 0.000 0.509 107 Q N 0.779 120.655 119.800 0.127 0.000 2.394 107 Q HA 0.493 4.829 4.340 -0.006 0.000 0.273 107 Q C -1.170 174.801 176.000 -0.048 0.000 1.089 107 Q CA -0.910 54.884 55.803 -0.014 0.000 0.812 107 Q CB 2.715 31.406 28.738 -0.078 0.000 1.353 107 Q HN 0.868 nan 8.270 nan 0.000 0.438 108 W N 1.823 123.026 121.300 -0.162 0.000 2.962 108 W HA 0.727 5.387 4.660 -0.001 0.000 0.341 108 W C -1.904 174.429 176.519 -0.311 0.000 1.155 108 W CA -1.064 56.047 57.345 -0.390 0.000 1.165 108 W CB 0.739 29.717 29.460 -0.803 0.000 1.435 108 W HN 0.414 nan 8.180 nan 0.000 0.546 109 L N 3.426 124.684 121.223 0.059 0.000 2.356 109 L HA 0.456 4.793 4.340 -0.006 0.000 0.277 109 L C -0.817 176.087 176.870 0.057 0.000 0.996 109 L CA -1.054 53.823 54.840 0.062 0.000 0.822 109 L CB 1.760 43.792 42.059 -0.045 0.000 1.256 109 L HN 0.283 nan 8.230 nan 0.000 0.413 110 L N 2.944 124.246 121.223 0.132 0.000 2.318 110 L HA 0.544 4.880 4.340 -0.006 0.000 0.277 110 L C -0.351 176.517 176.870 -0.003 0.000 1.008 110 L CA 0.270 55.103 54.840 -0.011 0.000 0.846 110 L CB 1.482 43.482 42.059 -0.098 0.000 1.220 110 L HN 0.474 nan 8.230 nan 0.000 0.423 111 T N 3.102 117.648 114.554 -0.014 0.000 2.837 111 T HA 0.572 4.918 4.350 -0.006 0.000 0.285 111 T C -0.062 174.640 174.700 0.004 0.000 0.984 111 T CA -0.317 61.776 62.100 -0.010 0.000 1.049 111 T CB 1.093 69.953 68.868 -0.013 0.000 0.947 111 T HN 0.665 nan 8.240 nan 0.000 0.472 112 S N 1.254 116.949 115.700 -0.008 0.000 2.549 112 S HA 0.643 5.109 4.470 -0.006 0.000 0.297 112 S C 0.620 175.223 174.600 0.005 0.000 1.115 112 S CA -0.887 57.316 58.200 0.006 0.000 1.059 112 S CB 1.485 64.675 63.200 -0.016 0.000 1.046 112 S HN 0.901 nan 8.310 nan 0.000 0.506 113 G N 2.018 110.835 108.800 0.029 0.000 2.361 113 G HA2 0.464 4.420 3.960 -0.006 0.000 0.260 113 G HA3 0.464 4.420 3.960 -0.006 0.000 0.260 113 G C 0.044 174.934 174.900 -0.017 0.000 1.261 113 G CA -0.188 44.916 45.100 0.006 0.000 0.897 113 G HN 0.701 nan 8.290 nan 0.000 0.499 114 T N -0.951 113.587 114.554 -0.027 0.000 2.865 114 T HA 0.733 5.079 4.350 -0.006 0.000 0.294 114 T C 0.438 175.122 174.700 -0.026 0.000 1.119 114 T CA -0.209 61.870 62.100 -0.034 0.000 1.007 114 T CB 1.544 70.383 68.868 -0.049 0.000 1.225 114 T HN 0.784 nan 8.240 nan 0.000 0.515 115 T N -0.526 114.016 114.554 -0.021 0.000 2.788 115 T HA 0.351 4.697 4.350 -0.006 0.000 0.287 115 T C 0.919 175.622 174.700 0.005 0.000 1.007 115 T CA -0.297 61.798 62.100 -0.008 0.000 1.005 115 T CB 0.444 69.310 68.868 -0.003 0.000 1.012 115 T HN 0.641 nan 8.240 nan 0.000 0.530 116 E N 0.654 120.863 120.200 0.014 0.000 2.204 116 E HA 0.056 4.403 4.350 -0.006 0.000 0.195 116 E C 2.326 178.958 176.600 0.054 0.000 0.990 116 E CA 1.284 57.701 56.400 0.028 0.000 0.821 116 E CB -0.919 28.795 29.700 0.024 0.000 0.750 116 E HN 0.771 nan 8.360 nan 0.000 0.477 117 A N 1.314 124.165 122.820 0.053 0.000 1.948 117 A HA -0.199 4.117 4.320 -0.006 0.000 0.220 117 A C 1.341 179.017 177.584 0.153 0.000 1.177 117 A CA 1.790 53.878 52.037 0.085 0.000 0.636 117 A CB -0.211 18.826 19.000 0.061 0.000 0.815 117 A HN 0.187 nan 8.150 nan 0.000 0.449 118 N N -1.319 117.430 118.700 0.081 0.000 2.170 118 N HA 0.288 5.025 4.740 -0.006 0.000 0.222 118 N C 1.183 176.609 175.510 -0.141 0.000 1.218 118 N CA 0.664 53.704 53.050 -0.017 0.000 0.889 118 N CB 0.044 38.477 38.487 -0.090 0.000 1.083 118 N HN 0.365 nan 8.380 nan 0.000 0.520 119 A N 1.153 123.972 122.820 -0.001 0.000 2.032 119 A HA -0.184 4.132 4.320 -0.006 0.000 0.221 119 A C 1.777 179.350 177.584 -0.018 0.000 1.165 119 A CA 1.136 53.165 52.037 -0.014 0.000 0.645 119 A CB -1.088 17.934 19.000 0.036 0.000 0.807 119 A HN 0.413 nan 8.150 nan 0.000 0.453 120 F N 1.066 121.012 119.950 -0.007 0.000 2.269 120 F HA -0.055 4.468 4.527 -0.007 0.000 0.301 120 F C 1.339 177.133 175.800 -0.009 0.000 1.082 120 F CA 1.293 59.288 58.000 -0.009 0.000 1.360 120 F CB -0.328 38.667 39.000 -0.009 0.000 1.041 120 F HN 0.295 nan 8.300 nan 0.000 0.512 121 K N 0.563 120.460 120.400 -0.839 0.000 2.699 121 K HA 0.329 4.645 4.320 -0.006 0.000 0.210 121 K C 0.895 177.307 176.600 -0.315 0.000 1.076 121 K CA 0.429 56.345 56.287 -0.619 0.000 1.109 121 K CB 0.041 31.991 32.500 -0.917 0.000 0.862 121 K HN 0.219 nan 8.250 nan 0.000 0.470 122 S N -0.735 114.846 115.700 -0.198 0.000 2.503 122 S HA 0.032 4.499 4.470 -0.006 0.000 0.217 122 S C 0.385 174.942 174.600 -0.072 0.000 0.999 122 S CA -0.081 58.049 58.200 -0.118 0.000 0.914 122 S CB 0.033 63.186 63.200 -0.079 0.000 0.782 122 S HN 0.191 nan 8.310 nan 0.000 0.520 123 T N 2.515 117.032 114.554 -0.062 0.000 2.809 123 T HA 0.571 4.917 4.350 -0.006 0.000 0.284 123 T C -0.735 173.953 174.700 -0.019 0.000 0.992 123 T CA -0.529 61.553 62.100 -0.030 0.000 0.957 123 T CB 1.387 70.239 68.868 -0.026 0.000 0.942 123 T HN 0.202 nan 8.240 nan 0.000 0.439 124 L N 3.095 124.333 121.223 0.026 0.000 2.357 124 L HA 0.745 5.081 4.340 -0.006 0.000 0.273 124 L C 0.026 176.910 176.870 0.023 0.000 1.080 124 L CA -0.748 54.131 54.840 0.064 0.000 0.803 124 L CB 1.436 43.602 42.059 0.179 0.000 1.174 124 L HN 0.328 nan 8.230 nan 0.000 0.443 125 V N 1.808 121.606 119.914 -0.194 0.000 2.864 125 V HA 1.007 5.123 4.120 -0.006 0.000 0.314 125 V C -0.079 175.374 176.094 -1.069 0.000 1.073 125 V CA 0.213 62.202 62.300 -0.518 0.000 0.956 125 V CB 1.838 33.471 31.823 -0.317 0.000 1.023 125 V HN 0.867 nan 8.190 nan 0.000 0.435 126 G N 3.288 111.049 108.800 -1.732 0.000 2.490 126 G HA2 0.602 4.558 3.960 -0.006 0.000 0.308 126 G HA3 0.602 4.558 3.960 -0.006 0.000 0.308 126 G C -1.690 172.410 174.900 -1.334 0.000 1.286 126 G CA -0.143 43.970 45.100 -1.646 0.000 0.825 126 G HN 1.578 nan 8.290 nan 0.000 0.479 127 H N -1.267 117.433 119.070 -0.617 0.000 2.894 127 H HA 0.767 5.319 4.556 -0.006 0.000 0.367 127 H C -1.916 173.579 175.328 0.279 0.000 1.144 127 H CA -0.989 54.971 56.048 -0.147 0.000 1.180 127 H CB 2.340 32.051 29.762 -0.085 0.000 1.758 127 H HN 0.314 nan 8.280 nan 0.000 0.541 128 D N 1.722 122.444 120.400 0.537 0.000 2.481 128 D HA 0.425 5.062 4.640 -0.006 0.000 0.244 128 D C -0.530 175.928 176.300 0.264 0.000 1.057 128 D CA -0.538 53.688 54.000 0.377 0.000 0.848 128 D CB 2.221 43.289 40.800 0.447 0.000 1.388 128 D HN 0.645 nan 8.370 nan 0.000 0.475 129 T N 1.406 115.983 114.554 0.039 0.000 2.812 129 T HA 0.508 4.855 4.350 -0.006 0.000 0.282 129 T C -0.568 174.107 174.700 -0.042 0.000 0.990 129 T CA -0.504 61.665 62.100 0.114 0.000 0.960 129 T CB 0.335 69.292 68.868 0.149 0.000 0.948 129 T HN 0.064 nan 8.240 nan 0.000 0.438 130 F N 2.347 122.441 119.950 0.240 0.000 2.469 130 F HA 0.662 5.185 4.527 -0.007 0.000 0.332 130 F C 1.103 177.160 175.800 0.429 0.000 1.103 130 F CA -0.671 57.515 58.000 0.309 0.000 0.979 130 F CB 1.958 41.094 39.000 0.227 0.000 1.137 130 F HN 0.607 nan 8.300 nan 0.000 0.463 131 T N -0.689 114.283 114.554 0.696 0.000 2.831 131 T HA 0.594 4.940 4.350 -0.006 0.000 0.287 131 T C -0.607 174.419 174.700 0.544 0.000 1.070 131 T CA -1.207 61.304 62.100 0.684 0.000 1.010 131 T CB 2.010 71.095 68.868 0.362 0.000 1.264 131 T HN 0.389 nan 8.240 nan 0.000 0.532 132 K N 0.000 120.485 120.400 0.141 0.000 2.780 132 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 132 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 132 K CB 0.000 32.250 32.500 -0.416 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543