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 1ndj_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTFES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV 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 3.954 3.960 -0.010 0.000 0.244 16 G C 0.000 174.689 174.900 -0.352 0.000 0.946 16 G CA 0.000 44.990 45.100 -0.183 0.000 0.502 17 I N 1.478 121.759 120.570 -0.481 0.000 2.867 17 I HA 0.122 4.286 4.170 -0.010 0.000 0.265 17 I C 1.211 177.273 176.117 -0.091 0.000 1.162 17 I CA 0.702 61.794 61.300 -0.345 0.000 1.471 17 I CB 0.262 37.900 38.000 -0.604 0.000 1.123 17 I HN -0.051 nan 8.210 nan 0.000 0.440 18 T N 1.763 116.193 114.554 -0.207 0.000 2.928 18 T HA 0.417 4.762 4.350 -0.010 0.000 0.305 18 T C 0.352 174.941 174.700 -0.185 0.000 1.035 18 T CA 0.907 62.882 62.100 -0.209 0.000 1.145 18 T CB 0.637 69.389 68.868 -0.194 0.000 0.963 18 T HN 0.652 nan 8.240 nan 0.000 0.545 19 G N 2.413 111.067 108.800 -0.242 0.000 2.270 19 G HA2 0.111 4.066 3.960 -0.010 0.000 0.268 19 G HA3 0.111 4.066 3.960 -0.010 0.000 0.268 19 G C -0.763 173.915 174.900 -0.370 0.000 1.312 19 G CA -0.850 44.069 45.100 -0.301 0.000 1.050 19 G HN 0.740 nan 8.290 nan 0.000 0.474 20 T N 0.711 114.986 114.554 -0.465 0.000 2.795 20 T HA 0.631 4.976 4.350 -0.010 0.000 0.282 20 T C -1.083 173.168 174.700 -0.749 0.000 0.980 20 T CA 0.255 62.052 62.100 -0.506 0.000 1.012 20 T CB 0.867 69.492 68.868 -0.404 0.000 0.936 20 T HN 0.491 nan 8.240 nan 0.000 0.457 21 W N 1.832 122.765 121.300 -0.611 0.000 2.950 21 W HA 0.639 5.293 4.660 -0.009 0.000 0.340 21 W C -1.387 174.881 176.519 -0.418 0.000 1.139 21 W CA -0.945 56.160 57.345 -0.399 0.000 1.188 21 W CB 1.310 30.775 29.460 0.009 0.000 1.426 21 W HN 0.540 nan 8.180 nan 0.000 0.531 22 Y N 1.946 122.587 120.300 0.568 0.000 2.425 22 Y HA 0.354 4.898 4.550 -0.010 0.000 0.344 22 Y C 0.302 176.399 175.900 0.328 0.000 0.969 22 Y CA -1.420 56.906 58.100 0.377 0.000 1.052 22 Y CB 1.278 39.850 38.460 0.186 0.000 1.215 22 Y HN 0.393 nan 8.280 nan 0.000 0.451 23 N N 1.228 120.074 118.700 0.243 0.000 2.485 23 N HA 0.086 4.821 4.740 -0.010 0.000 0.280 23 N C 0.847 176.372 175.510 0.025 0.000 1.205 23 N CA -0.776 52.175 53.050 -0.166 0.000 0.959 23 N CB 0.785 38.885 38.487 -0.645 0.000 1.206 23 N HN 0.698 nan 8.380 nan 0.000 0.545 24 Q N 0.403 120.199 119.800 -0.006 0.000 2.368 24 Q HA -0.094 4.240 4.340 -0.010 0.000 0.210 24 Q C 0.735 176.767 176.000 0.052 0.000 0.982 24 Q CA 1.470 57.299 55.803 0.043 0.000 0.884 24 Q CB -0.546 28.218 28.738 0.044 0.000 0.933 24 Q HN 0.768 nan 8.270 nan 0.000 0.460 25 L N -0.341 120.920 121.223 0.062 0.000 2.592 25 L HA 0.262 4.596 4.340 -0.010 0.000 0.227 25 L C 1.327 178.246 176.870 0.082 0.000 1.127 25 L CA 0.381 55.265 54.840 0.074 0.000 0.884 25 L CB -0.002 42.114 42.059 0.095 0.000 1.065 25 L HN 0.479 nan 8.230 nan 0.000 0.457 26 G N -0.840 108.016 108.800 0.094 0.000 2.268 26 G HA2 -0.301 3.654 3.960 -0.010 0.000 0.240 26 G HA3 -0.301 3.654 3.960 -0.010 0.000 0.240 26 G C 0.462 175.448 174.900 0.143 0.000 1.010 26 G CA 0.236 45.394 45.100 0.097 0.000 0.618 26 G HN 0.365 nan 8.290 nan 0.000 0.516 27 S N 0.653 116.446 115.700 0.155 0.000 2.560 27 S HA 0.452 4.916 4.470 -0.010 0.000 0.276 27 S C 0.244 174.899 174.600 0.091 0.000 1.350 27 S CA 0.872 59.141 58.200 0.114 0.000 1.024 27 S CB 1.238 64.553 63.200 0.193 0.000 0.864 27 S HN 0.631 nan 8.310 nan 0.000 0.536 28 T N 2.675 117.162 114.554 -0.111 0.000 2.786 28 T HA 0.440 4.785 4.350 -0.010 0.000 0.283 28 T C -1.111 173.369 174.700 -0.367 0.000 0.992 28 T CA -0.314 61.734 62.100 -0.087 0.000 0.954 28 T CB 0.349 69.233 68.868 0.028 0.000 0.934 28 T HN 0.470 nan 8.240 nan 0.000 0.440 29 F N 5.674 125.362 119.950 -0.437 0.000 2.347 29 F HA 0.575 5.098 4.527 -0.008 0.000 0.366 29 F C -1.013 174.590 175.800 -0.327 0.000 1.107 29 F CA -1.982 55.736 58.000 -0.469 0.000 1.058 29 F CB 0.257 38.949 39.000 -0.514 0.000 1.236 29 F HN 0.398 nan 8.300 nan 0.000 0.456 30 I N 7.587 127.919 120.570 -0.397 0.000 2.339 30 I HA 0.445 4.609 4.170 -0.010 0.000 0.290 30 I C -0.872 174.888 176.117 -0.596 0.000 0.994 30 I CA -0.852 60.180 61.300 -0.447 0.000 1.191 30 I CB 1.406 39.252 38.000 -0.257 0.000 1.343 30 I HN 0.345 nan 8.210 nan 0.000 0.458 31 V N 5.869 125.367 119.914 -0.692 0.000 2.971 31 V HA 0.558 4.672 4.120 -0.010 0.000 0.309 31 V C -0.543 175.290 176.094 -0.436 0.000 1.130 31 V CA -0.073 61.806 62.300 -0.702 0.000 0.964 31 V CB 2.814 33.895 31.823 -1.235 0.000 1.029 31 V HN 0.816 nan 8.190 nan 0.000 0.427 32 T N 5.189 119.546 114.554 -0.328 0.000 2.792 32 T HA 0.677 5.021 4.350 -0.010 0.000 0.280 32 T C -0.243 174.323 174.700 -0.223 0.000 0.990 32 T CA 0.069 62.026 62.100 -0.239 0.000 0.960 32 T CB 1.416 70.189 68.868 -0.159 0.000 0.939 32 T HN 1.090 nan 8.240 nan 0.000 0.439 33 A N 3.072 125.734 122.820 -0.264 0.000 2.478 33 A HA 0.685 4.999 4.320 -0.010 0.000 0.327 33 A C 0.935 178.493 177.584 -0.043 0.000 1.431 33 A CA -0.646 51.213 52.037 -0.298 0.000 1.014 33 A CB -0.268 18.268 19.000 -0.774 0.000 1.143 33 A HN 0.941 nan 8.150 nan 0.000 0.532 34 G N 0.546 109.403 108.800 0.094 0.000 2.636 34 G HA2 0.427 4.381 3.960 -0.010 0.000 0.246 34 G HA3 0.427 4.381 3.960 -0.010 0.000 0.246 34 G C 1.101 176.105 174.900 0.174 0.000 1.216 34 G CA 0.092 45.253 45.100 0.102 0.000 0.854 34 G HN 1.215 nan 8.290 nan 0.000 0.572 35 A N 0.060 122.933 122.820 0.089 0.000 2.067 35 A HA -0.034 4.280 4.320 -0.010 0.000 0.219 35 A C 1.909 179.509 177.584 0.026 0.000 1.158 35 A CA 1.901 53.979 52.037 0.069 0.000 0.661 35 A CB -0.182 18.838 19.000 0.033 0.000 0.801 35 A HN 0.727 nan 8.150 nan 0.000 0.452 36 D N -2.242 118.166 120.400 0.013 0.000 2.349 36 D HA 0.209 4.843 4.640 -0.010 0.000 0.215 36 D C 1.119 177.353 176.300 -0.110 0.000 1.016 36 D CA 1.068 55.047 54.000 -0.035 0.000 0.870 36 D CB -0.152 40.639 40.800 -0.015 0.000 0.917 36 D HN 0.741 nan 8.370 nan 0.000 0.524 37 G N 0.208 108.913 108.800 -0.157 0.000 2.154 37 G HA2 -0.040 3.914 3.960 -0.010 0.000 0.186 37 G HA3 -0.040 3.914 3.960 -0.010 0.000 0.186 37 G C 0.348 175.237 174.900 -0.018 0.000 1.000 37 G CA -0.013 44.810 45.100 -0.462 0.000 0.664 37 G HN 0.699 nan 8.290 nan 0.000 0.513 38 A N 0.264 123.174 122.820 0.151 0.000 2.409 38 A HA 0.716 5.031 4.320 -0.010 0.000 0.262 38 A C -0.141 177.577 177.584 0.222 0.000 1.113 38 A CA 0.152 52.286 52.037 0.162 0.000 0.790 38 A CB 0.685 19.735 19.000 0.085 0.000 1.046 38 A HN 0.844 nan 8.150 nan 0.000 0.496 39 L N 3.028 124.347 121.223 0.161 0.000 2.305 39 L HA 0.635 4.970 4.340 -0.010 0.000 0.284 39 L C 0.533 177.406 176.870 0.006 0.000 1.013 39 L CA 0.409 55.281 54.840 0.052 0.000 0.819 39 L CB 1.543 43.660 42.059 0.097 0.000 1.227 39 L HN 0.912 nan 8.230 nan 0.000 0.417 40 T N 0.107 114.618 114.554 -0.072 0.000 2.896 40 T HA 0.998 5.342 4.350 -0.010 0.000 0.297 40 T C -0.089 174.524 174.700 -0.146 0.000 1.108 40 T CA -0.197 61.863 62.100 -0.068 0.000 1.004 40 T CB 2.362 71.204 68.868 -0.045 0.000 1.159 40 T HN 0.923 nan 8.240 nan 0.000 0.499 41 G N 0.016 108.751 108.800 -0.109 0.000 2.439 41 G HA2 0.445 4.400 3.960 -0.010 0.000 0.186 41 G HA3 0.445 4.400 3.960 -0.010 0.000 0.186 41 G C -1.123 173.737 174.900 -0.067 0.000 1.260 41 G CA -0.064 44.949 45.100 -0.144 0.000 1.020 41 G HN 1.039 nan 8.290 nan 0.000 0.470 42 T N -0.114 114.397 114.554 -0.072 0.000 3.097 42 T HA 0.558 4.902 4.350 -0.010 0.000 0.332 42 T C -2.088 172.682 174.700 0.117 0.000 1.269 42 T CA -0.278 61.847 62.100 0.042 0.000 1.076 42 T CB 1.308 70.178 68.868 0.004 0.000 1.209 42 T HN 0.720 nan 8.240 nan 0.000 0.474 43 F N 2.601 122.613 119.950 0.103 0.000 2.458 43 F HA 0.616 5.137 4.527 -0.009 0.000 0.336 43 F C 0.125 176.108 175.800 0.306 0.000 1.114 43 F CA -0.667 57.446 58.000 0.188 0.000 0.987 43 F CB 1.384 40.476 39.000 0.153 0.000 1.130 43 F HN 0.476 nan 8.300 nan 0.000 0.458 44 E N 3.665 123.838 120.200 -0.046 0.000 2.182 44 E HA 0.258 4.602 4.350 -0.010 0.000 0.258 44 E C -1.308 175.409 176.600 0.194 0.000 0.879 44 E CA -0.445 56.064 56.400 0.182 0.000 0.754 44 E CB 1.393 31.134 29.700 0.069 0.000 1.162 44 E HN 0.496 nan 8.360 nan 0.000 0.419 45 S N 2.720 118.717 115.700 0.495 0.000 2.475 45 S HA 0.381 4.846 4.470 -0.010 0.000 0.281 45 S C 0.732 175.450 174.600 0.195 0.000 1.198 45 S CA -0.021 58.428 58.200 0.415 0.000 1.063 45 S CB 1.133 64.519 63.200 0.310 0.000 0.972 45 S HN 0.663 nan 8.310 nan 0.000 0.486 46 A N 4.334 127.241 122.820 0.146 0.000 2.167 46 A HA 0.299 4.614 4.320 -0.010 0.000 0.214 46 A C 0.496 178.103 177.584 0.037 0.000 1.151 46 A CA 0.341 52.427 52.037 0.081 0.000 0.735 46 A CB -0.155 18.892 19.000 0.077 0.000 0.802 46 A HN 0.728 nan 8.150 nan 0.000 0.467 47 V N -3.462 116.459 119.914 0.011 0.000 2.823 47 V HA 0.827 4.941 4.120 -0.010 0.000 0.312 47 V C 0.642 176.637 176.094 -0.165 0.000 1.072 47 V CA -0.587 61.677 62.300 -0.060 0.000 0.937 47 V CB 0.418 32.204 31.823 -0.062 0.000 1.013 47 V HN 1.422 nan 8.190 nan 0.000 0.430 48 G N 2.682 111.382 108.800 -0.167 0.000 2.593 48 G HA2 -0.246 3.709 3.960 -0.010 0.000 0.237 48 G HA3 -0.246 3.709 3.960 -0.010 0.000 0.237 48 G C -0.174 174.602 174.900 -0.207 0.000 1.312 48 G CA 0.273 45.236 45.100 -0.230 0.000 0.896 48 G HN 1.163 nan 8.290 nan 0.000 0.574 49 N N 1.795 120.337 118.700 -0.262 0.000 3.050 49 N HA 0.582 5.316 4.740 -0.010 0.000 0.289 49 N C 0.047 175.462 175.510 -0.158 0.000 1.209 49 N CA 1.101 54.049 53.050 -0.170 0.000 1.154 49 N CB -0.433 37.965 38.487 -0.149 0.000 1.444 49 N HN 1.354 nan 8.380 nan 0.000 0.529 50 A N 1.702 124.484 122.820 -0.063 0.000 2.547 50 A HA 0.599 4.913 4.320 -0.010 0.000 0.297 50 A C -1.123 176.600 177.584 0.233 0.000 1.056 50 A CA -0.862 51.270 52.037 0.159 0.000 0.688 50 A CB 1.146 20.150 19.000 0.007 0.000 1.282 50 A HN 0.497 nan 8.150 nan 0.000 0.400 51 E N 1.578 121.984 120.200 0.343 0.000 2.290 51 E HA 0.709 5.053 4.350 -0.010 0.000 0.274 51 E C -0.239 176.403 176.600 0.069 0.000 0.889 51 E CA -0.150 56.338 56.400 0.146 0.000 0.760 51 E CB 1.460 31.186 29.700 0.043 0.000 1.206 51 E HN 1.294 nan 8.360 nan 0.000 0.419 52 S N 1.028 116.730 115.700 0.003 0.000 3.514 52 S HA -0.229 4.235 4.470 -0.010 0.000 0.634 52 S C -0.143 174.487 174.600 0.050 0.000 2.489 52 S CA 0.712 58.875 58.200 -0.061 0.000 2.771 52 S CB -0.968 62.071 63.200 -0.268 0.000 0.328 52 S HN 0.940 nan 8.310 nan 0.000 1.714 53 R N 0.772 121.262 120.500 -0.015 0.000 2.536 53 R HA 0.716 5.051 4.340 -0.010 0.000 0.279 53 R C -1.403 174.825 176.300 -0.120 0.000 1.001 53 R CA -0.393 55.748 56.100 0.069 0.000 1.027 53 R CB 0.322 30.659 30.300 0.062 0.000 1.096 53 R HN 0.666 nan 8.270 nan 0.000 0.502 54 Y N -0.237 120.174 120.300 0.185 0.000 2.485 54 Y HA 0.292 4.837 4.550 -0.008 0.000 0.345 54 Y C 0.214 176.147 175.900 0.055 0.000 0.998 54 Y CA -1.160 57.005 58.100 0.107 0.000 1.059 54 Y CB 2.280 40.754 38.460 0.024 0.000 1.234 54 Y HN 0.249 nan 8.280 nan 0.000 0.461 55 V N 4.586 124.598 119.914 0.163 0.000 2.637 55 V HA 0.180 4.295 4.120 -0.010 0.000 0.296 55 V C -0.224 175.921 176.094 0.085 0.000 1.046 55 V CA -0.150 62.206 62.300 0.093 0.000 1.066 55 V CB 0.415 32.273 31.823 0.058 0.000 0.968 55 V HN 0.564 nan 8.190 nan 0.000 0.483 56 L N 3.228 124.500 121.223 0.082 0.000 2.323 56 L HA 1.028 5.363 4.340 -0.010 0.000 0.265 56 L C -0.422 176.499 176.870 0.084 0.000 1.012 56 L CA -0.228 54.676 54.840 0.107 0.000 0.820 56 L CB 2.324 44.480 42.059 0.162 0.000 1.334 56 L HN 0.542 nan 8.230 nan 0.000 0.427 57 T N 0.028 114.663 114.554 0.136 0.000 2.932 57 T HA 0.868 5.212 4.350 -0.010 0.000 0.318 57 T C -0.572 174.244 174.700 0.194 0.000 1.265 57 T CA 0.184 62.355 62.100 0.119 0.000 1.036 57 T CB 1.399 70.314 68.868 0.080 0.000 1.209 57 T HN 1.373 nan 8.240 nan 0.000 0.484 58 G N 2.664 111.574 108.800 0.183 0.000 2.634 58 G HA2 0.711 4.666 3.960 -0.010 0.000 0.309 58 G HA3 0.711 4.666 3.960 -0.010 0.000 0.309 58 G C -1.974 173.046 174.900 0.199 0.000 1.299 58 G CA -0.780 44.461 45.100 0.235 0.000 0.798 58 G HN 0.725 nan 8.290 nan 0.000 0.490 59 R N -0.982 119.654 120.500 0.226 0.000 2.740 59 R HA 0.576 4.911 4.340 -0.010 0.000 0.273 59 R C -1.635 174.834 176.300 0.281 0.000 0.998 59 R CA -0.642 55.577 56.100 0.198 0.000 0.900 59 R CB 1.868 32.228 30.300 0.101 0.000 1.223 59 R HN 0.854 nan 8.270 nan 0.000 0.466 60 Y N -2.090 118.250 120.300 0.066 0.000 2.609 60 Y HA 0.438 4.982 4.550 -0.010 0.000 0.342 60 Y C -0.705 175.224 175.900 0.049 0.000 1.058 60 Y CA -1.612 56.528 58.100 0.067 0.000 1.055 60 Y CB 1.038 39.529 38.460 0.051 0.000 1.292 60 Y HN 0.420 nan 8.280 nan 0.000 0.476 61 D N 1.399 121.784 120.400 -0.024 0.000 2.348 61 D HA 0.121 4.756 4.640 -0.010 0.000 0.259 61 D C 0.535 176.718 176.300 -0.195 0.000 1.296 61 D CA 0.441 54.377 54.000 -0.106 0.000 0.931 61 D CB 0.664 41.487 40.800 0.039 0.000 1.067 61 D HN 0.668 nan 8.370 nan 0.000 0.503 62 S N 2.167 117.606 115.700 -0.435 0.000 2.631 62 S HA 0.255 4.720 4.470 -0.010 0.000 0.217 62 S C 0.831 175.406 174.600 -0.042 0.000 0.958 62 S CA -0.254 57.787 58.200 -0.265 0.000 0.920 62 S CB 0.379 63.355 63.200 -0.373 0.000 0.776 62 S HN 0.423 nan 8.310 nan 0.000 0.517 63 A N 2.594 125.396 122.820 -0.030 0.000 3.297 63 A HA 0.551 4.865 4.320 -0.010 0.000 0.304 63 A C -2.451 175.154 177.584 0.036 0.000 0.963 63 A CA -1.321 50.723 52.037 0.012 0.000 0.935 63 A CB 0.193 19.190 19.000 -0.005 0.000 1.093 63 A HN 0.382 nan 8.150 nan 0.000 0.480 64 P HA 0.342 nan 4.420 nan 0.000 0.271 64 P C 0.460 177.799 177.300 0.065 0.000 1.233 64 P CA 0.095 63.244 63.100 0.082 0.000 0.789 64 P CB 0.724 32.502 31.700 0.129 0.000 0.951 65 A N 1.025 123.880 122.820 0.059 0.000 2.366 65 A HA 0.299 4.614 4.320 -0.010 0.000 0.250 65 A C 1.101 178.716 177.584 0.051 0.000 1.099 65 A CA 0.297 52.362 52.037 0.047 0.000 0.794 65 A CB -0.638 18.386 19.000 0.040 0.000 1.056 65 A HN 0.588 nan 8.150 nan 0.000 0.499 66 T N -0.254 114.325 114.554 0.041 0.000 3.054 66 T HA 0.082 4.427 4.350 -0.010 0.000 0.255 66 T C 0.269 174.990 174.700 0.035 0.000 1.035 66 T CA 0.547 62.672 62.100 0.042 0.000 0.941 66 T CB -0.164 68.725 68.868 0.036 0.000 1.026 66 T HN 0.795 nan 8.240 nan 0.000 0.533 67 D N 1.662 122.081 120.400 0.032 0.000 2.494 67 D HA 0.254 4.888 4.640 -0.010 0.000 0.249 67 D C 1.541 177.856 176.300 0.025 0.000 1.223 67 D CA 0.035 54.050 54.000 0.026 0.000 0.865 67 D CB -1.006 39.808 40.800 0.022 0.000 0.974 67 D HN 0.338 nan 8.370 nan 0.000 0.491 68 G N -0.746 108.071 108.800 0.028 0.000 2.155 68 G HA2 -0.304 3.650 3.960 -0.010 0.000 0.257 68 G HA3 -0.304 3.650 3.960 -0.010 0.000 0.257 68 G C 0.421 175.334 174.900 0.022 0.000 0.983 68 G CA 0.374 45.488 45.100 0.023 0.000 0.676 68 G HN 0.479 nan 8.290 nan 0.000 0.528 69 S N -0.039 115.679 115.700 0.030 0.000 2.603 69 S HA 0.614 5.079 4.470 -0.010 0.000 0.268 69 S C 1.128 175.753 174.600 0.041 0.000 1.317 69 S CA 0.141 58.360 58.200 0.033 0.000 1.012 69 S CB 1.289 64.511 63.200 0.037 0.000 0.926 69 S HN 1.139 nan 8.310 nan 0.000 0.539 70 G N 0.503 109.327 108.800 0.040 0.000 2.557 70 G HA2 0.451 4.405 3.960 -0.010 0.000 0.292 70 G HA3 0.451 4.405 3.960 -0.010 0.000 0.292 70 G C -0.828 174.140 174.900 0.114 0.000 1.237 70 G CA -0.451 44.680 45.100 0.052 0.000 0.978 70 G HN 0.572 nan 8.290 nan 0.000 0.498 71 T N 0.826 115.493 114.554 0.189 0.000 2.770 71 T HA 0.557 4.902 4.350 -0.010 0.000 0.297 71 T C 0.531 175.365 174.700 0.225 0.000 0.997 71 T CA -0.041 62.204 62.100 0.241 0.000 0.949 71 T CB 1.010 70.102 68.868 0.374 0.000 0.941 71 T HN 0.802 nan 8.240 nan 0.000 0.457 72 A N 4.545 127.469 122.820 0.173 0.000 2.425 72 A HA 0.774 5.088 4.320 -0.010 0.000 0.249 72 A C 0.096 177.800 177.584 0.200 0.000 1.084 72 A CA -0.432 51.698 52.037 0.155 0.000 0.781 72 A CB -0.034 19.029 19.000 0.105 0.000 1.019 72 A HN 0.976 nan 8.150 nan 0.000 0.490 73 L N -0.783 120.561 121.223 0.202 0.000 2.838 73 L HA 0.987 5.321 4.340 -0.010 0.000 0.266 73 L C -0.370 176.637 176.870 0.228 0.000 1.040 73 L CA -0.525 54.469 54.840 0.257 0.000 0.906 73 L CB 1.549 43.803 42.059 0.325 0.000 1.501 73 L HN 1.182 nan 8.230 nan 0.000 0.407 74 G N -0.424 108.546 108.800 0.283 0.000 2.646 74 G HA2 0.667 4.621 3.960 -0.010 0.000 0.291 74 G HA3 0.667 4.621 3.960 -0.010 0.000 0.291 74 G C -2.488 172.653 174.900 0.402 0.000 1.445 74 G CA -0.219 45.006 45.100 0.208 0.000 0.814 74 G HN 1.276 nan 8.290 nan 0.000 0.495 75 W N -0.804 120.577 121.300 0.134 0.000 3.025 75 W HA 0.806 5.461 4.660 -0.007 0.000 0.343 75 W C -1.032 175.599 176.519 0.186 0.000 1.246 75 W CA -1.254 56.163 57.345 0.121 0.000 1.178 75 W CB 1.139 30.647 29.460 0.079 0.000 1.463 75 W HN 0.596 nan 8.180 nan 0.000 0.578 76 T N 1.718 116.470 114.554 0.330 0.000 2.876 76 T HA 0.597 4.941 4.350 -0.010 0.000 0.289 76 T C -1.425 173.372 174.700 0.163 0.000 1.014 76 T CA -0.607 61.593 62.100 0.168 0.000 0.986 76 T CB 1.848 70.757 68.868 0.068 0.000 1.021 76 T HN 0.422 nan 8.240 nan 0.000 0.458 77 V N 2.327 122.233 119.914 -0.013 0.000 2.487 77 V HA 0.737 4.851 4.120 -0.010 0.000 0.298 77 V C -0.008 175.760 176.094 -0.543 0.000 1.028 77 V CA -0.921 61.170 62.300 -0.348 0.000 0.860 77 V CB 1.530 32.881 31.823 -0.786 0.000 0.991 77 V HN 1.097 nan 8.190 nan 0.000 0.427 78 A N 4.214 126.811 122.820 -0.372 0.000 2.274 78 A HA 0.538 4.853 4.320 -0.010 0.000 0.309 78 A C -0.521 176.856 177.584 -0.345 0.000 1.226 78 A CA -0.449 51.421 52.037 -0.278 0.000 0.853 78 A CB 0.186 19.147 19.000 -0.065 0.000 1.146 78 A HN 0.941 nan 8.150 nan 0.000 0.518 79 W N 2.587 123.811 121.300 -0.127 0.000 1.564 79 W HA 0.315 4.970 4.660 -0.009 0.000 0.448 79 W C 0.810 177.348 176.519 0.031 0.000 0.601 79 W CA 0.048 57.190 57.345 -0.338 0.000 2.326 79 W CB 0.056 29.274 29.460 -0.402 0.000 1.355 79 W HN 0.640 nan 8.180 nan 0.000 0.382 80 K N 2.740 123.374 120.400 0.389 0.000 2.426 80 K HA 0.320 4.634 4.320 -0.010 0.000 0.254 80 K C -0.376 176.461 176.600 0.395 0.000 0.936 80 K CA -0.546 55.969 56.287 0.381 0.000 0.801 80 K CB 0.874 33.489 32.500 0.191 0.000 1.139 80 K HN 0.131 nan 8.250 nan 0.000 0.424 81 N N 1.492 120.337 118.700 0.242 0.000 3.387 81 N HA 0.134 4.868 4.740 -0.010 0.000 0.322 81 N C -0.094 175.382 175.510 -0.057 0.000 1.588 81 N CA -0.810 52.233 53.050 -0.012 0.000 0.778 81 N CB 0.064 38.343 38.487 -0.347 0.000 1.883 81 N HN 0.618 nan 8.380 nan 0.000 0.628 82 N N -1.524 117.051 118.700 -0.208 0.000 2.364 82 N HA -0.101 4.633 4.740 -0.010 0.000 0.183 82 N C 0.199 175.409 175.510 -0.500 0.000 1.022 82 N CA 1.185 53.967 53.050 -0.446 0.000 0.883 82 N CB -0.078 37.929 38.487 -0.800 0.000 0.965 82 N HN 0.419 nan 8.380 nan 0.000 0.438 83 Y N -0.118 120.164 120.300 -0.030 0.000 2.524 83 Y HA 0.234 4.778 4.550 -0.010 0.000 0.270 83 Y C 0.626 176.542 175.900 0.027 0.000 1.094 83 Y CA -0.175 57.923 58.100 -0.005 0.000 1.276 83 Y CB 0.559 39.010 38.460 -0.017 0.000 1.130 83 Y HN -0.053 nan 8.280 nan 0.000 0.536 84 R N -1.037 119.578 120.500 0.190 0.000 2.741 84 R HA 0.423 4.758 4.340 -0.010 0.000 0.274 84 R C -1.959 174.439 176.300 0.164 0.000 1.029 84 R CA -1.024 55.167 56.100 0.153 0.000 0.880 84 R CB 0.708 31.107 30.300 0.165 0.000 1.264 84 R HN -0.180 nan 8.270 nan 0.000 0.465 85 N N -0.560 118.165 118.700 0.043 0.000 2.533 85 N HA 0.371 5.106 4.740 -0.010 0.000 0.289 85 N C -0.818 174.513 175.510 -0.298 0.000 1.103 85 N CA -0.262 52.740 53.050 -0.079 0.000 0.877 85 N CB 2.228 40.626 38.487 -0.150 0.000 1.419 85 N HN 0.760 nan 8.380 nan 0.000 0.517 86 A N 2.190 124.947 122.820 -0.106 0.000 2.251 86 A HA 0.102 4.417 4.320 -0.010 0.000 0.209 86 A C -0.013 177.520 177.584 -0.084 0.000 1.187 86 A CA 0.205 52.171 52.037 -0.118 0.000 0.823 86 A CB -0.572 18.388 19.000 -0.066 0.000 0.846 86 A HN 0.796 nan 8.150 nan 0.000 0.486 87 H N 0.394 119.520 119.070 0.092 0.000 2.592 87 H HA -0.141 4.409 4.556 -0.010 0.000 0.323 87 H C 0.141 175.503 175.328 0.056 0.000 1.117 87 H CA 0.887 56.973 56.048 0.064 0.000 1.120 87 H CB -2.115 27.668 29.762 0.036 0.000 1.561 87 H HN 0.884 nan 8.280 nan 0.000 0.409 88 S N -1.732 114.077 115.700 0.181 0.000 2.595 88 S HA 0.879 5.344 4.470 -0.010 0.000 0.270 88 S C -0.943 173.786 174.600 0.215 0.000 1.145 88 S CA -0.482 57.811 58.200 0.155 0.000 0.825 88 S CB 2.738 66.001 63.200 0.104 0.000 1.107 88 S HN 1.046 nan 8.310 nan 0.000 0.461 89 A N 0.779 123.684 122.820 0.142 0.000 2.486 89 A HA 0.866 5.181 4.320 -0.010 0.000 0.300 89 A C -0.576 177.008 177.584 0.001 0.000 1.048 89 A CA -0.723 51.333 52.037 0.031 0.000 0.696 89 A CB 1.823 20.801 19.000 -0.036 0.000 1.278 89 A HN 0.889 nan 8.150 nan 0.000 0.405 90 T N 1.895 116.386 114.554 -0.105 0.000 2.829 90 T HA 0.704 5.049 4.350 -0.010 0.000 0.280 90 T C -0.081 174.372 174.700 -0.413 0.000 0.999 90 T CA -0.067 61.824 62.100 -0.348 0.000 0.983 90 T CB 1.377 69.835 68.868 -0.682 0.000 0.968 90 T HN 1.018 nan 8.240 nan 0.000 0.446 91 T N 0.321 114.630 114.554 -0.408 0.000 2.829 91 T HA 0.612 4.957 4.350 -0.010 0.000 0.280 91 T C -0.979 173.454 174.700 -0.444 0.000 0.999 91 T CA -0.864 61.061 62.100 -0.291 0.000 0.983 91 T CB 1.102 69.886 68.868 -0.140 0.000 0.968 91 T HN 0.531 nan 8.240 nan 0.000 0.446 92 W N 2.017 122.954 121.300 -0.605 0.000 2.475 92 W HA 0.558 5.214 4.660 -0.007 0.000 0.317 92 W C 0.057 176.261 176.519 -0.525 0.000 1.046 92 W CA -0.832 56.118 57.345 -0.659 0.000 1.215 92 W CB 2.152 30.735 29.460 -1.463 0.000 1.335 92 W HN 0.744 nan 8.180 nan 0.000 0.471 93 S N 2.467 118.120 115.700 -0.079 0.000 2.519 93 S HA 0.882 5.346 4.470 -0.010 0.000 0.309 93 S C -0.189 174.426 174.600 0.025 0.000 1.100 93 S CA -0.061 58.122 58.200 -0.028 0.000 1.059 93 S CB 1.307 64.496 63.200 -0.018 0.000 1.008 93 S HN 0.731 nan 8.310 nan 0.000 0.478 94 G N 2.801 111.639 108.800 0.064 0.000 2.494 94 G HA2 0.574 4.528 3.960 -0.010 0.000 0.308 94 G HA3 0.574 4.528 3.960 -0.010 0.000 0.308 94 G C -2.140 172.837 174.900 0.128 0.000 1.263 94 G CA -0.756 44.404 45.100 0.100 0.000 0.840 94 G HN 0.876 nan 8.290 nan 0.000 0.479 95 Q N -1.251 118.631 119.800 0.136 0.000 2.379 95 Q HA 0.607 4.941 4.340 -0.010 0.000 0.278 95 Q C -1.839 174.258 176.000 0.162 0.000 1.068 95 Q CA -1.078 54.814 55.803 0.149 0.000 0.816 95 Q CB 2.724 31.526 28.738 0.107 0.000 1.387 95 Q HN 0.734 nan 8.270 nan 0.000 0.413 96 Y N 1.578 121.910 120.300 0.055 0.000 2.316 96 Y HA 0.546 5.090 4.550 -0.010 0.000 0.331 96 Y C -1.423 174.517 175.900 0.066 0.000 1.083 96 Y CA -0.546 57.566 58.100 0.021 0.000 1.206 96 Y CB 1.269 39.726 38.460 -0.004 0.000 1.195 96 Y HN 0.501 nan 8.280 nan 0.000 0.497 97 V N 7.542 127.104 119.914 -0.586 0.000 2.407 97 V HA 0.565 4.680 4.120 -0.010 0.000 0.291 97 V C 0.531 176.191 176.094 -0.723 0.000 1.018 97 V CA -0.207 61.786 62.300 -0.511 0.000 0.842 97 V CB 0.896 32.616 31.823 -0.171 0.000 0.996 97 V HN 1.085 nan 8.190 nan 0.000 0.426 98 G N 2.579 110.983 108.800 -0.660 0.000 2.630 98 G HA2 0.788 4.742 3.960 -0.010 0.000 0.223 98 G HA3 0.788 4.742 3.960 -0.010 0.000 0.223 98 G C 0.335 175.194 174.900 -0.067 0.000 1.434 98 G CA 0.047 44.963 45.100 -0.305 0.000 1.057 98 G HN 1.609 nan 8.290 nan 0.000 0.570 99 G N -2.331 106.485 108.800 0.027 0.000 2.610 99 G HA2 0.326 4.280 3.960 -0.010 0.000 0.304 99 G HA3 0.326 4.280 3.960 -0.010 0.000 0.304 99 G C 1.109 176.039 174.900 0.050 0.000 1.309 99 G CA 0.677 45.797 45.100 0.034 0.000 0.906 99 G HN 1.716 nan 8.290 nan 0.000 0.521 100 A N -0.694 122.150 122.820 0.040 0.000 1.978 100 A HA 0.200 4.514 4.320 -0.010 0.000 0.220 100 A C 1.557 179.173 177.584 0.052 0.000 1.170 100 A CA 2.686 54.747 52.037 0.040 0.000 0.636 100 A CB -0.177 18.842 19.000 0.032 0.000 0.810 100 A HN 1.110 nan 8.150 nan 0.000 0.448 101 E N -0.252 119.982 120.200 0.056 0.000 2.989 101 E HA 0.560 4.905 4.350 -0.010 0.000 0.224 101 E C -0.252 176.412 176.600 0.106 0.000 1.175 101 E CA 0.073 56.519 56.400 0.077 0.000 1.300 101 E CB 0.029 29.767 29.700 0.064 0.000 1.422 101 E HN 0.467 nan 8.360 nan 0.000 0.439 102 A N 2.462 125.371 122.820 0.148 0.000 2.477 102 A HA 0.586 4.901 4.320 -0.010 0.000 0.246 102 A C 0.074 177.913 177.584 0.425 0.000 1.078 102 A CA 0.125 52.305 52.037 0.239 0.000 0.770 102 A CB 0.389 19.613 19.000 0.373 0.000 1.011 102 A HN 0.503 nan 8.150 nan 0.000 0.494 103 R N 0.479 121.189 120.500 0.350 0.000 2.734 103 R HA 0.576 4.910 4.340 -0.010 0.000 0.271 103 R C -1.652 174.715 176.300 0.113 0.000 1.021 103 R CA -0.744 55.577 56.100 0.369 0.000 0.893 103 R CB 1.853 32.299 30.300 0.242 0.000 1.244 103 R HN 0.640 nan 8.270 nan 0.000 0.464 104 I N 1.963 122.569 120.570 0.061 0.000 2.411 104 I HA 0.286 4.450 4.170 -0.010 0.000 0.284 104 I C -0.835 175.435 176.117 0.255 0.000 1.012 104 I CA -0.843 60.493 61.300 0.060 0.000 1.119 104 I CB 1.612 39.523 38.000 -0.147 0.000 1.261 104 I HN 0.293 nan 8.210 nan 0.000 0.448 105 N N 5.292 124.108 118.700 0.193 0.000 2.419 105 N HA 0.374 5.108 4.740 -0.010 0.000 0.264 105 N C -0.190 175.447 175.510 0.211 0.000 1.031 105 N CA -0.148 53.020 53.050 0.196 0.000 0.951 105 N CB 1.773 40.332 38.487 0.119 0.000 1.101 105 N HN 0.641 nan 8.380 nan 0.000 0.488 106 T N -0.865 113.854 114.554 0.275 0.000 2.907 106 T HA 0.543 4.887 4.350 -0.010 0.000 0.290 106 T C -0.446 174.365 174.700 0.186 0.000 1.066 106 T CA -0.885 61.366 62.100 0.253 0.000 1.012 106 T CB 2.018 71.138 68.868 0.419 0.000 1.184 106 T HN 0.299 nan 8.240 nan 0.000 0.522 107 Q N 0.633 120.484 119.800 0.086 0.000 2.377 107 Q HA 0.563 4.897 4.340 -0.010 0.000 0.271 107 Q C -1.167 174.776 176.000 -0.094 0.000 1.077 107 Q CA -0.977 54.786 55.803 -0.067 0.000 0.820 107 Q CB 2.542 31.216 28.738 -0.105 0.000 1.347 107 Q HN 0.839 nan 8.270 nan 0.000 0.444 108 W N 1.815 122.984 121.300 -0.219 0.000 2.962 108 W HA 0.734 5.390 4.660 -0.007 0.000 0.341 108 W C -1.954 174.354 176.519 -0.351 0.000 1.155 108 W CA -1.076 55.991 57.345 -0.463 0.000 1.165 108 W CB 0.765 29.657 29.460 -0.946 0.000 1.435 108 W HN 0.420 nan 8.180 nan 0.000 0.546 109 L N 3.808 125.060 121.223 0.048 0.000 2.376 109 L HA 0.364 4.698 4.340 -0.010 0.000 0.275 109 L C -0.799 176.082 176.870 0.018 0.000 0.987 109 L CA -0.985 53.887 54.840 0.053 0.000 0.828 109 L CB 1.754 43.788 42.059 -0.041 0.000 1.249 109 L HN 0.279 nan 8.230 nan 0.000 0.409 110 L N 3.441 124.723 121.223 0.098 0.000 2.277 110 L HA 0.526 4.860 4.340 -0.010 0.000 0.284 110 L C -0.299 176.562 176.870 -0.016 0.000 1.028 110 L CA 0.297 55.115 54.840 -0.035 0.000 0.835 110 L CB 1.339 43.322 42.059 -0.127 0.000 1.215 110 L HN 0.455 nan 8.230 nan 0.000 0.425 111 T N 3.262 117.803 114.554 -0.021 0.000 2.767 111 T HA 0.558 4.902 4.350 -0.010 0.000 0.284 111 T C -0.026 174.671 174.700 -0.004 0.000 0.973 111 T CA -0.410 61.679 62.100 -0.019 0.000 0.996 111 T CB 0.872 69.729 68.868 -0.018 0.000 0.927 111 T HN 0.678 nan 8.240 nan 0.000 0.456 112 S N 1.806 117.495 115.700 -0.019 0.000 2.525 112 S HA 0.642 5.106 4.470 -0.010 0.000 0.290 112 S C 0.832 175.430 174.600 -0.004 0.000 1.152 112 S CA -1.033 57.165 58.200 -0.003 0.000 1.072 112 S CB 1.472 64.654 63.200 -0.030 0.000 1.027 112 S HN 0.912 nan 8.310 nan 0.000 0.500 113 G N 1.757 110.573 108.800 0.026 0.000 2.380 113 G HA2 0.455 4.409 3.960 -0.010 0.000 0.242 113 G HA3 0.455 4.409 3.960 -0.010 0.000 0.242 113 G C 0.009 174.900 174.900 -0.016 0.000 1.298 113 G CA -0.074 45.029 45.100 0.006 0.000 0.878 113 G HN 0.853 nan 8.290 nan 0.000 0.542 114 T N -1.619 112.916 114.554 -0.031 0.000 2.840 114 T HA 0.625 4.969 4.350 -0.010 0.000 0.317 114 T C 0.166 174.848 174.700 -0.030 0.000 1.401 114 T CA -0.235 61.839 62.100 -0.042 0.000 1.028 114 T CB 1.199 70.023 68.868 -0.073 0.000 1.317 114 T HN 0.941 nan 8.240 nan 0.000 0.495 115 T N -0.006 114.534 114.554 -0.023 0.000 2.766 115 T HA 0.324 4.668 4.350 -0.010 0.000 0.295 115 T C 1.084 175.787 174.700 0.005 0.000 1.024 115 T CA -0.472 61.624 62.100 -0.007 0.000 1.018 115 T CB 0.425 69.294 68.868 0.003 0.000 1.002 115 T HN 0.630 nan 8.240 nan 0.000 0.532 116 E N 0.679 120.889 120.200 0.016 0.000 2.153 116 E HA -0.095 4.250 4.350 -0.010 0.000 0.194 116 E C 2.383 179.020 176.600 0.062 0.000 0.988 116 E CA 1.379 57.798 56.400 0.032 0.000 0.811 116 E CB -0.859 28.857 29.700 0.028 0.000 0.746 116 E HN 0.830 nan 8.360 nan 0.000 0.466 117 A N 1.240 124.100 122.820 0.067 0.000 2.015 117 A HA -0.128 4.186 4.320 -0.010 0.000 0.219 117 A C 1.619 179.318 177.584 0.191 0.000 1.163 117 A CA 1.106 53.210 52.037 0.113 0.000 0.646 117 A CB -0.125 18.929 19.000 0.090 0.000 0.806 117 A HN 0.093 nan 8.150 nan 0.000 0.448 118 N N -0.499 118.255 118.700 0.091 0.000 2.230 118 N HA 0.247 4.981 4.740 -0.010 0.000 0.202 118 N C 1.373 176.784 175.510 -0.166 0.000 1.119 118 N CA 0.739 53.770 53.050 -0.031 0.000 0.851 118 N CB 0.186 38.616 38.487 -0.095 0.000 0.990 118 N HN 0.413 nan 8.380 nan 0.000 0.497 119 A N 1.406 124.223 122.820 -0.005 0.000 1.978 119 A HA -0.142 4.173 4.320 -0.010 0.000 0.220 119 A C 1.953 179.522 177.584 -0.025 0.000 1.170 119 A CA 0.973 52.997 52.037 -0.021 0.000 0.636 119 A CB -0.986 18.036 19.000 0.036 0.000 0.810 119 A HN 0.644 nan 8.150 nan 0.000 0.448 120 W N 1.495 122.793 121.300 -0.004 0.000 2.331 120 W HA -0.204 4.451 4.660 -0.008 0.000 0.291 120 W C 0.739 177.255 176.519 -0.005 0.000 1.214 120 W CA 1.395 58.737 57.345 -0.006 0.000 1.228 120 W CB -0.615 28.842 29.460 -0.006 0.000 1.135 120 W HN 0.495 nan 8.180 nan 0.000 0.537 121 K N 1.405 121.223 120.400 -0.970 0.000 2.681 121 K HA 0.264 4.578 4.320 -0.010 0.000 0.211 121 K C 1.356 177.694 176.600 -0.438 0.000 1.075 121 K CA 0.585 56.338 56.287 -0.890 0.000 1.141 121 K CB 0.012 31.630 32.500 -1.469 0.000 0.896 121 K HN 0.009 nan 8.250 nan 0.000 0.470 122 S N -0.377 115.166 115.700 -0.262 0.000 2.470 122 S HA -0.018 4.446 4.470 -0.010 0.000 0.225 122 S C 0.594 175.132 174.600 -0.104 0.000 1.006 122 S CA 0.090 58.196 58.200 -0.157 0.000 0.934 122 S CB -0.145 62.997 63.200 -0.097 0.000 0.778 122 S HN 0.210 nan 8.310 nan 0.000 0.517 123 T N 2.355 116.857 114.554 -0.086 0.000 2.812 123 T HA 0.608 4.952 4.350 -0.010 0.000 0.282 123 T C -0.758 173.927 174.700 -0.025 0.000 0.990 123 T CA -0.593 61.482 62.100 -0.042 0.000 0.960 123 T CB 1.616 70.467 68.868 -0.028 0.000 0.948 123 T HN 0.165 nan 8.240 nan 0.000 0.438 124 L N 2.884 124.119 121.223 0.021 0.000 2.325 124 L HA 0.758 5.092 4.340 -0.010 0.000 0.279 124 L C -0.107 176.813 176.870 0.083 0.000 1.054 124 L CA -0.988 53.895 54.840 0.072 0.000 0.804 124 L CB 1.615 43.775 42.059 0.168 0.000 1.200 124 L HN 0.352 nan 8.230 nan 0.000 0.436 125 V N 2.414 122.254 119.914 -0.123 0.000 2.628 125 V HA 0.983 5.097 4.120 -0.010 0.000 0.306 125 V C -0.072 175.468 176.094 -0.924 0.000 1.045 125 V CA 0.180 62.240 62.300 -0.399 0.000 0.905 125 V CB 1.588 33.254 31.823 -0.261 0.000 0.997 125 V HN 0.853 nan 8.190 nan 0.000 0.436 126 G N 4.273 112.017 108.800 -1.760 0.000 2.706 126 G HA2 0.672 4.626 3.960 -0.010 0.000 0.307 126 G HA3 0.672 4.626 3.960 -0.010 0.000 0.307 126 G C -1.607 172.451 174.900 -1.404 0.000 1.307 126 G CA -0.274 43.776 45.100 -1.750 0.000 0.790 126 G HN 1.438 nan 8.290 nan 0.000 0.503 127 H N -1.396 117.194 119.070 -0.799 0.000 2.865 127 H HA 0.763 5.312 4.556 -0.011 0.000 0.362 127 H C -2.009 173.367 175.328 0.081 0.000 1.114 127 H CA -0.997 54.865 56.048 -0.310 0.000 1.208 127 H CB 2.508 32.163 29.762 -0.179 0.000 1.727 127 H HN 0.257 nan 8.280 nan 0.000 0.534 128 D N 2.374 122.965 120.400 0.320 0.000 2.757 128 D HA 0.288 4.923 4.640 -0.010 0.000 0.249 128 D C -0.616 175.759 176.300 0.126 0.000 1.168 128 D CA -0.538 53.600 54.000 0.230 0.000 0.870 128 D CB 2.183 43.189 40.800 0.344 0.000 1.411 128 D HN 0.627 nan 8.370 nan 0.000 0.525 129 T N 2.104 116.668 114.554 0.017 0.000 2.749 129 T HA 0.441 4.785 4.350 -0.010 0.000 0.287 129 T C -0.209 174.483 174.700 -0.013 0.000 0.970 129 T CA -0.350 61.802 62.100 0.088 0.000 0.980 129 T CB 0.205 69.150 68.868 0.128 0.000 0.924 129 T HN 0.068 nan 8.240 nan 0.000 0.456 130 F N 1.817 121.914 119.950 0.245 0.000 2.436 130 F HA 0.503 5.025 4.527 -0.009 0.000 0.340 130 F C 1.048 177.148 175.800 0.499 0.000 1.113 130 F CA -0.624 57.575 58.000 0.333 0.000 1.022 130 F CB 1.781 40.923 39.000 0.237 0.000 1.128 130 F HN 0.392 nan 8.300 nan 0.000 0.466 131 T N 3.235 118.209 114.554 0.700 0.000 2.932 131 T HA 0.337 4.681 4.350 -0.010 0.000 0.289 131 T C 0.006 175.004 174.700 0.497 0.000 1.039 131 T CA -1.084 61.386 62.100 0.617 0.000 1.024 131 T CB 1.661 70.749 68.868 0.367 0.000 1.090 131 T HN 0.305 nan 8.240 nan 0.000 0.496 132 K N 0.000 120.464 120.400 0.106 0.000 2.780 132 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 132 K CA 0.000 56.141 56.287 -0.243 0.000 0.838 132 K CB 0.000 32.268 32.500 -0.387 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543