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 1swc_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES 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 3.960 3.960 -0.001 0.000 0.244 16 G C 0.000 174.873 174.900 -0.045 0.000 0.946 16 G CA 0.000 45.145 45.100 0.076 0.000 0.502 17 I N 1.768 122.103 120.570 -0.391 0.000 2.233 17 I HA -0.009 4.161 4.170 -0.001 0.000 0.243 17 I C 1.414 177.533 176.117 0.004 0.000 1.093 17 I CA 0.944 62.029 61.300 -0.359 0.000 1.380 17 I CB -0.468 37.104 38.000 -0.713 0.000 1.067 17 I HN -0.030 nan 8.210 nan 0.000 0.413 18 T N 1.792 116.276 114.554 -0.117 0.000 2.905 18 T HA 0.361 4.710 4.350 -0.001 0.000 0.299 18 T C 0.307 174.965 174.700 -0.071 0.000 1.024 18 T CA 0.926 62.978 62.100 -0.080 0.000 1.151 18 T CB 0.459 69.269 68.868 -0.095 0.000 0.987 18 T HN 0.713 nan 8.240 nan 0.000 0.535 19 G N 2.510 111.250 108.800 -0.100 0.000 2.320 19 G HA2 0.242 4.202 3.960 -0.001 0.000 0.274 19 G HA3 0.242 4.202 3.960 -0.001 0.000 0.274 19 G C -0.943 173.750 174.900 -0.344 0.000 1.324 19 G CA -0.895 44.056 45.100 -0.249 0.000 0.957 19 G HN 0.681 nan 8.290 nan 0.000 0.481 20 T N 0.799 115.017 114.554 -0.560 0.000 2.771 20 T HA 0.600 4.950 4.350 -0.001 0.000 0.281 20 T C -1.151 172.859 174.700 -1.151 0.000 0.982 20 T CA 0.165 61.878 62.100 -0.644 0.000 0.978 20 T CB 0.803 69.417 68.868 -0.424 0.000 0.930 20 T HN 0.446 nan 8.240 nan 0.000 0.447 21 W N 2.736 123.353 121.300 -1.139 0.000 2.689 21 W HA 0.636 5.296 4.660 0.001 0.000 0.340 21 W C -1.108 174.857 176.519 -0.923 0.000 1.060 21 W CA -0.922 55.721 57.345 -1.169 0.000 1.218 21 W CB 1.184 29.755 29.460 -1.482 0.000 1.410 21 W HN 0.580 nan 8.180 nan 0.000 0.528 22 Y N 1.805 122.247 120.300 0.236 0.000 2.462 22 Y HA 0.432 4.982 4.550 -0.001 0.000 0.346 22 Y C 0.266 176.358 175.900 0.319 0.000 0.976 22 Y CA -1.636 56.606 58.100 0.237 0.000 1.044 22 Y CB 0.805 39.314 38.460 0.082 0.000 1.230 22 Y HN 0.433 nan 8.280 nan 0.000 0.455 23 N N 1.028 119.915 118.700 0.313 0.000 2.604 23 N HA 0.101 4.840 4.740 -0.001 0.000 0.297 23 N C 0.916 176.455 175.510 0.049 0.000 1.266 23 N CA -0.619 52.388 53.050 -0.071 0.000 0.961 23 N CB 0.410 38.628 38.487 -0.448 0.000 1.166 23 N HN 0.773 nan 8.380 nan 0.000 0.601 24 Q N -0.210 119.590 119.800 0.000 0.000 2.079 24 Q HA -0.048 4.291 4.340 -0.001 0.000 0.200 24 Q C 1.517 177.547 176.000 0.049 0.000 0.974 24 Q CA 1.409 57.235 55.803 0.039 0.000 0.840 24 Q CB -0.729 28.031 28.738 0.037 0.000 0.898 24 Q HN 0.686 nan 8.270 nan 0.000 0.430 25 L N 0.569 121.825 121.223 0.056 0.000 2.622 25 L HA 0.111 4.450 4.340 -0.001 0.000 0.233 25 L C 1.116 178.033 176.870 0.077 0.000 1.156 25 L CA 0.586 55.465 54.840 0.065 0.000 0.866 25 L CB -0.498 41.607 42.059 0.077 0.000 0.980 25 L HN 0.563 nan 8.230 nan 0.000 0.448 26 G N -0.432 108.424 108.800 0.094 0.000 2.137 26 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.237 26 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.237 26 G C 0.224 175.200 174.900 0.128 0.000 1.002 26 G CA 0.201 45.361 45.100 0.099 0.000 0.702 26 G HN 0.294 nan 8.290 nan 0.000 0.515 27 S N -0.366 115.436 115.700 0.170 0.000 2.601 27 S HA 0.725 5.195 4.470 -0.001 0.000 0.271 27 S C 0.391 175.076 174.600 0.142 0.000 1.305 27 S CA 0.346 58.640 58.200 0.157 0.000 1.022 27 S CB 1.624 64.995 63.200 0.285 0.000 0.940 27 S HN 0.425 nan 8.310 nan 0.000 0.525 28 T N 2.639 117.175 114.554 -0.031 0.000 2.893 28 T HA 0.679 5.028 4.350 -0.001 0.000 0.293 28 T C -1.228 173.366 174.700 -0.177 0.000 1.027 28 T CA -0.503 61.585 62.100 -0.021 0.000 0.988 28 T CB 0.509 69.402 68.868 0.041 0.000 1.043 28 T HN 0.471 nan 8.240 nan 0.000 0.461 29 F N 1.519 121.287 119.950 -0.304 0.000 2.599 29 F HA 0.906 5.433 4.527 -0.000 0.000 0.311 29 F C -1.803 173.858 175.800 -0.233 0.000 1.076 29 F CA -1.589 56.201 58.000 -0.350 0.000 0.937 29 F CB 0.784 39.498 39.000 -0.477 0.000 1.282 29 F HN 0.253 nan 8.300 nan 0.000 0.460 30 I N 3.727 124.284 120.570 -0.022 0.000 2.389 30 I HA 0.605 4.775 4.170 -0.001 0.000 0.288 30 I C -0.603 175.505 176.117 -0.016 0.000 0.999 30 I CA -0.827 60.421 61.300 -0.087 0.000 1.129 30 I CB 1.844 39.797 38.000 -0.079 0.000 1.288 30 I HN 0.705 nan 8.210 nan 0.000 0.444 31 V N 1.517 121.413 119.914 -0.030 0.000 2.823 31 V HA 0.740 4.860 4.120 -0.001 0.000 0.312 31 V C -0.187 175.863 176.094 -0.075 0.000 1.072 31 V CA -0.475 61.792 62.300 -0.054 0.000 0.937 31 V CB 1.782 33.546 31.823 -0.098 0.000 1.013 31 V HN 0.632 nan 8.190 nan 0.000 0.430 32 T N 3.293 117.799 114.554 -0.080 0.000 2.772 32 T HA 0.713 5.062 4.350 -0.001 0.000 0.288 32 T C 0.103 174.754 174.700 -0.081 0.000 0.994 32 T CA 0.087 62.143 62.100 -0.072 0.000 0.951 32 T CB 1.228 70.069 68.868 -0.045 0.000 0.933 32 T HN 1.284 nan 8.240 nan 0.000 0.447 33 A N 3.237 125.985 122.820 -0.119 0.000 2.279 33 A HA 0.697 5.016 4.320 -0.001 0.000 0.306 33 A C 0.846 178.457 177.584 0.045 0.000 1.300 33 A CA -0.637 51.321 52.037 -0.132 0.000 0.925 33 A CB 0.070 18.782 19.000 -0.481 0.000 1.152 33 A HN 0.899 nan 8.150 nan 0.000 0.544 34 G N 0.625 109.519 108.800 0.158 0.000 2.476 34 G HA2 0.470 4.429 3.960 -0.001 0.000 0.269 34 G HA3 0.470 4.429 3.960 -0.001 0.000 0.269 34 G C 1.010 176.016 174.900 0.176 0.000 1.195 34 G CA 0.117 45.296 45.100 0.133 0.000 0.843 34 G HN 1.209 nan 8.290 nan 0.000 0.545 35 A N 0.835 123.710 122.820 0.091 0.000 2.015 35 A HA -0.041 4.278 4.320 -0.001 0.000 0.219 35 A C 1.968 179.549 177.584 -0.005 0.000 1.163 35 A CA 1.921 53.994 52.037 0.060 0.000 0.646 35 A CB -0.419 18.603 19.000 0.036 0.000 0.806 35 A HN 0.680 nan 8.150 nan 0.000 0.448 36 D N -0.591 119.806 120.400 -0.005 0.000 2.191 36 D HA -0.089 4.551 4.640 -0.001 0.000 0.195 36 D C 1.447 177.686 176.300 -0.102 0.000 1.003 36 D CA 2.415 56.396 54.000 -0.033 0.000 0.867 36 D CB -0.361 40.438 40.800 -0.002 0.000 0.926 36 D HN 0.775 nan 8.370 nan 0.000 0.450 37 G N -1.558 107.145 108.800 -0.162 0.000 2.176 37 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.232 37 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.232 37 G C 0.353 175.205 174.900 -0.081 0.000 0.986 37 G CA 0.532 45.377 45.100 -0.425 0.000 0.643 37 G HN 0.772 nan 8.290 nan 0.000 0.522 38 A N 0.080 122.938 122.820 0.064 0.000 2.354 38 A HA 0.760 5.080 4.320 -0.001 0.000 0.269 38 A C -0.247 177.451 177.584 0.190 0.000 1.109 38 A CA 0.007 52.109 52.037 0.107 0.000 0.800 38 A CB 0.847 19.881 19.000 0.055 0.000 1.045 38 A HN 0.858 nan 8.150 nan 0.000 0.489 39 L N 2.426 123.723 121.223 0.124 0.000 2.325 39 L HA 0.654 4.994 4.340 -0.001 0.000 0.281 39 L C 0.482 177.340 176.870 -0.019 0.000 1.004 39 L CA 0.338 55.197 54.840 0.031 0.000 0.823 39 L CB 1.541 43.609 42.059 0.015 0.000 1.236 39 L HN 0.932 nan 8.230 nan 0.000 0.415 40 T N 0.272 114.796 114.554 -0.050 0.000 2.909 40 T HA 0.988 5.338 4.350 -0.001 0.000 0.299 40 T C -0.254 174.402 174.700 -0.074 0.000 1.073 40 T CA -0.106 61.964 62.100 -0.051 0.000 0.999 40 T CB 2.323 71.177 68.868 -0.023 0.000 1.098 40 T HN 0.948 nan 8.240 nan 0.000 0.477 41 G N 0.973 109.731 108.800 -0.070 0.000 2.360 41 G HA2 0.556 4.515 3.960 -0.001 0.000 0.276 41 G HA3 0.556 4.515 3.960 -0.001 0.000 0.276 41 G C -0.804 174.076 174.900 -0.032 0.000 1.256 41 G CA -0.093 44.974 45.100 -0.056 0.000 0.890 41 G HN 1.651 nan 8.290 nan 0.000 0.486 42 T N -2.677 111.875 114.554 -0.002 0.000 2.900 42 T HA 0.660 5.010 4.350 -0.001 0.000 0.295 42 T C -1.654 173.114 174.700 0.113 0.000 1.044 42 T CA -0.574 61.556 62.100 0.051 0.000 0.995 42 T CB 2.312 71.207 68.868 0.045 0.000 1.072 42 T HN 1.030 nan 8.240 nan 0.000 0.473 43 Y N 1.111 121.442 120.300 0.052 0.000 2.334 43 Y HA 0.478 5.028 4.550 -0.000 0.000 0.336 43 Y C -0.150 175.911 175.900 0.267 0.000 0.960 43 Y CA -0.680 57.500 58.100 0.132 0.000 1.164 43 Y CB 1.313 39.806 38.460 0.056 0.000 1.155 43 Y HN 0.768 nan 8.280 nan 0.000 0.478 44 E N 3.344 123.586 120.200 0.069 0.000 2.063 44 E HA 0.112 4.462 4.350 -0.001 0.000 0.265 44 E C 0.479 177.174 176.600 0.157 0.000 0.919 44 E CA -0.214 56.282 56.400 0.161 0.000 0.756 44 E CB 1.065 30.802 29.700 0.061 0.000 1.120 44 E HN 0.804 nan 8.360 nan 0.000 0.414 45 S N 1.920 117.880 115.700 0.433 0.000 2.474 45 S HA -0.001 4.469 4.470 -0.001 0.000 0.235 45 S C 0.881 175.618 174.600 0.228 0.000 0.997 45 S CA 0.434 58.898 58.200 0.440 0.000 0.949 45 S CB 0.180 63.686 63.200 0.511 0.000 0.766 45 S HN 0.400 nan 8.310 nan 0.000 0.517 46 A N 0.267 123.194 122.820 0.178 0.000 2.389 46 A HA 0.801 5.121 4.320 -0.001 0.000 0.293 46 A C -0.997 176.632 177.584 0.074 0.000 1.186 46 A CA -0.742 51.357 52.037 0.103 0.000 0.828 46 A CB 1.620 20.667 19.000 0.079 0.000 1.369 46 A HN 0.439 nan 8.150 nan 0.000 0.446 47 V N 0.365 120.307 119.914 0.047 0.000 2.483 47 V HA 0.679 4.799 4.120 -0.001 0.000 0.297 47 V C 0.858 176.960 176.094 0.012 0.000 1.027 47 V CA 0.680 63.000 62.300 0.033 0.000 0.855 47 V CB 0.355 32.199 31.823 0.035 0.000 0.995 47 V HN 2.099 nan 8.190 nan 0.000 0.424 48 G N 4.961 113.763 108.800 0.004 0.000 2.475 48 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.198 48 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.198 48 G C 0.005 174.890 174.900 -0.026 0.000 2.226 48 G CA -0.103 44.990 45.100 -0.011 0.000 1.626 48 G HN 0.852 nan 8.290 nan 0.000 0.534 49 N N 2.538 121.213 118.700 -0.042 0.000 2.488 49 N HA 0.568 5.308 4.740 -0.001 0.000 0.274 49 N C 1.277 176.709 175.510 -0.130 0.000 1.111 49 N CA 0.653 53.650 53.050 -0.088 0.000 0.974 49 N CB 1.544 39.968 38.487 -0.106 0.000 1.089 49 N HN 1.046 nan 8.380 nan 0.000 0.465 50 A N 2.490 125.210 122.820 -0.166 0.000 1.986 50 A HA -0.244 4.076 4.320 -0.001 0.000 0.220 50 A C 1.694 179.046 177.584 -0.387 0.000 1.171 50 A CA 1.332 53.254 52.037 -0.192 0.000 0.640 50 A CB -0.459 18.470 19.000 -0.118 0.000 0.811 50 A HN 0.802 nan 8.150 nan 0.000 0.451 51 E N -0.128 119.711 120.200 -0.602 0.000 2.347 51 E HA -0.037 4.312 4.350 -0.001 0.000 0.196 51 E C 1.202 177.617 176.600 -0.308 0.000 1.008 51 E CA 1.018 56.969 56.400 -0.749 0.000 0.852 51 E CB -0.562 28.735 29.700 -0.671 0.000 0.783 51 E HN 0.417 nan 8.360 nan 0.000 0.505 52 S N 0.212 115.798 115.700 -0.190 0.000 2.572 52 S HA 0.151 4.621 4.470 -0.001 0.000 0.228 52 S C 0.346 174.937 174.600 -0.015 0.000 0.963 52 S CA -0.431 57.772 58.200 0.006 0.000 0.939 52 S CB 0.180 63.431 63.200 0.086 0.000 0.804 52 S HN 0.076 nan 8.310 nan 0.000 0.480 53 R N 0.872 121.203 120.500 -0.281 0.000 2.393 53 R HA 0.528 4.867 4.340 -0.001 0.000 0.310 53 R C -1.738 174.334 176.300 -0.381 0.000 0.968 53 R CA -0.279 55.736 56.100 -0.141 0.000 0.867 53 R CB 0.614 30.873 30.300 -0.068 0.000 1.124 53 R HN 0.130 nan 8.270 nan 0.000 0.450 54 Y N 1.707 122.095 120.300 0.147 0.000 2.545 54 Y HA 0.354 4.904 4.550 -0.000 0.000 0.348 54 Y C -0.222 175.686 175.900 0.013 0.000 1.002 54 Y CA -1.102 57.037 58.100 0.065 0.000 1.039 54 Y CB 1.710 40.164 38.460 -0.010 0.000 1.271 54 Y HN 0.155 nan 8.280 nan 0.000 0.467 55 V N 3.988 123.976 119.914 0.124 0.000 2.715 55 V HA 0.226 4.346 4.120 -0.001 0.000 0.299 55 V C -0.209 175.886 176.094 0.002 0.000 1.054 55 V CA -0.198 62.129 62.300 0.046 0.000 1.077 55 V CB 0.516 32.353 31.823 0.024 0.000 0.972 55 V HN 0.576 nan 8.190 nan 0.000 0.484 56 L N 2.969 124.179 121.223 -0.021 0.000 2.354 56 L HA 1.012 5.351 4.340 -0.001 0.000 0.264 56 L C -0.470 176.377 176.870 -0.039 0.000 1.008 56 L CA -0.141 54.670 54.840 -0.049 0.000 0.819 56 L CB 2.372 44.342 42.059 -0.149 0.000 1.339 56 L HN 0.535 nan 8.230 nan 0.000 0.420 57 T N 0.576 115.138 114.554 0.012 0.000 2.923 57 T HA 0.891 5.241 4.350 -0.001 0.000 0.311 57 T C -0.525 174.238 174.700 0.105 0.000 1.183 57 T CA 0.135 62.252 62.100 0.029 0.000 1.020 57 T CB 1.484 70.365 68.868 0.021 0.000 1.165 57 T HN 1.349 nan 8.240 nan 0.000 0.482 58 G N 2.527 111.389 108.800 0.102 0.000 2.570 58 G HA2 0.701 4.660 3.960 -0.001 0.000 0.310 58 G HA3 0.701 4.660 3.960 -0.001 0.000 0.310 58 G C -2.020 172.961 174.900 0.136 0.000 1.266 58 G CA -0.736 44.462 45.100 0.163 0.000 0.825 58 G HN 0.705 nan 8.290 nan 0.000 0.483 59 R N -1.124 119.476 120.500 0.166 0.000 2.707 59 R HA 0.583 4.922 4.340 -0.001 0.000 0.272 59 R C -1.702 174.736 176.300 0.229 0.000 1.011 59 R CA -0.649 55.541 56.100 0.149 0.000 0.893 59 R CB 1.785 32.124 30.300 0.066 0.000 1.233 59 R HN 0.913 nan 8.270 nan 0.000 0.464 60 Y N -2.058 118.261 120.300 0.032 0.000 2.588 60 Y HA 0.441 4.990 4.550 -0.000 0.000 0.343 60 Y C -0.873 175.044 175.900 0.027 0.000 1.065 60 Y CA -1.556 56.564 58.100 0.034 0.000 1.038 60 Y CB 1.140 39.606 38.460 0.011 0.000 1.297 60 Y HN 0.452 nan 8.280 nan 0.000 0.467 61 D N 1.443 121.850 120.400 0.011 0.000 2.344 61 D HA 0.140 4.780 4.640 -0.001 0.000 0.253 61 D C 0.547 176.757 176.300 -0.151 0.000 1.255 61 D CA 0.433 54.385 54.000 -0.080 0.000 0.894 61 D CB 0.887 41.717 40.800 0.049 0.000 1.067 61 D HN 0.684 nan 8.370 nan 0.000 0.492 62 S N 2.230 117.708 115.700 -0.371 0.000 2.605 62 S HA 0.316 4.785 4.470 -0.001 0.000 0.217 62 S C 0.678 175.258 174.600 -0.034 0.000 0.958 62 S CA -0.246 57.801 58.200 -0.255 0.000 0.919 62 S CB 0.319 63.277 63.200 -0.405 0.000 0.780 62 S HN 0.457 nan 8.310 nan 0.000 0.507 63 A N 2.334 125.143 122.820 -0.018 0.000 3.216 63 A HA 0.635 4.955 4.320 -0.001 0.000 0.321 63 A C -2.887 174.720 177.584 0.039 0.000 1.042 63 A CA -1.271 50.778 52.037 0.020 0.000 0.838 63 A CB 0.275 19.277 19.000 0.002 0.000 1.136 63 A HN 0.327 nan 8.150 nan 0.000 0.483 64 P HA 0.388 nan 4.420 nan 0.000 0.272 64 P C 0.473 177.812 177.300 0.065 0.000 1.230 64 P CA -0.036 63.113 63.100 0.083 0.000 0.788 64 P CB 0.708 32.483 31.700 0.125 0.000 0.949 65 A N 1.591 124.446 122.820 0.059 0.000 2.555 65 A HA 0.262 4.581 4.320 -0.001 0.000 0.233 65 A C 0.879 178.495 177.584 0.053 0.000 1.060 65 A CA 0.546 52.612 52.037 0.048 0.000 0.759 65 A CB -0.713 18.314 19.000 0.043 0.000 0.995 65 A HN 0.629 nan 8.150 nan 0.000 0.506 66 T N -1.081 113.499 114.554 0.044 0.000 3.275 66 T HA 0.316 4.665 4.350 -0.001 0.000 0.265 66 T C -0.235 174.487 174.700 0.036 0.000 0.978 66 T CA 0.229 62.356 62.100 0.045 0.000 0.923 66 T CB -0.256 68.637 68.868 0.042 0.000 1.126 66 T HN 0.683 nan 8.240 nan 0.000 0.538 67 D N 0.018 120.439 120.400 0.035 0.000 2.424 67 D HA 0.333 4.973 4.640 -0.001 0.000 0.220 67 D C 1.593 177.909 176.300 0.027 0.000 1.150 67 D CA -0.050 53.967 54.000 0.028 0.000 0.831 67 D CB -0.277 40.538 40.800 0.026 0.000 0.981 67 D HN 0.473 nan 8.370 nan 0.000 0.500 68 G N 0.233 109.051 108.800 0.030 0.000 2.213 68 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.236 68 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.236 68 G C 0.468 175.385 174.900 0.028 0.000 0.991 68 G CA 0.177 45.293 45.100 0.026 0.000 0.629 68 G HN 0.779 nan 8.290 nan 0.000 0.517 69 S N 0.404 116.125 115.700 0.035 0.000 2.603 69 S HA 0.689 5.159 4.470 -0.001 0.000 0.268 69 S C 1.019 175.650 174.600 0.052 0.000 1.317 69 S CA 0.391 58.615 58.200 0.040 0.000 1.012 69 S CB 1.730 64.955 63.200 0.041 0.000 0.926 69 S HN 1.610 nan 8.310 nan 0.000 0.539 70 G N -0.011 108.823 108.800 0.056 0.000 2.563 70 G HA2 0.486 4.446 3.960 -0.001 0.000 0.283 70 G HA3 0.486 4.446 3.960 -0.001 0.000 0.283 70 G C -0.727 174.248 174.900 0.125 0.000 1.309 70 G CA -0.712 44.433 45.100 0.075 0.000 1.022 70 G HN 0.745 nan 8.290 nan 0.000 0.501 71 T N 0.764 115.434 114.554 0.194 0.000 2.743 71 T HA 0.549 4.899 4.350 -0.001 0.000 0.292 71 T C 0.530 175.358 174.700 0.213 0.000 0.972 71 T CA -0.022 62.219 62.100 0.235 0.000 0.967 71 T CB 1.071 70.151 68.868 0.354 0.000 0.926 71 T HN 0.795 nan 8.240 nan 0.000 0.459 72 A N 4.126 127.046 122.820 0.166 0.000 2.440 72 A HA 0.638 4.957 4.320 -0.001 0.000 0.251 72 A C -0.269 177.424 177.584 0.181 0.000 1.089 72 A CA -0.253 51.871 52.037 0.146 0.000 0.779 72 A CB -0.356 18.704 19.000 0.101 0.000 1.022 72 A HN 0.755 nan 8.150 nan 0.000 0.492 73 L N -0.459 120.872 121.223 0.180 0.000 2.600 73 L HA 1.026 5.365 4.340 -0.001 0.000 0.257 73 L C -0.113 176.866 176.870 0.182 0.000 1.048 73 L CA -0.278 54.693 54.840 0.218 0.000 0.869 73 L CB 1.107 43.322 42.059 0.261 0.000 1.482 73 L HN 1.091 nan 8.230 nan 0.000 0.408 74 G N -1.145 107.786 108.800 0.218 0.000 2.742 74 G HA2 0.666 4.625 3.960 -0.001 0.000 0.296 74 G HA3 0.666 4.625 3.960 -0.001 0.000 0.296 74 G C -2.367 172.697 174.900 0.273 0.000 1.436 74 G CA -0.225 44.954 45.100 0.132 0.000 0.928 74 G HN 1.330 nan 8.290 nan 0.000 0.520 75 W N -0.172 121.161 121.300 0.054 0.000 3.025 75 W HA 0.824 5.485 4.660 0.000 0.000 0.343 75 W C -1.070 175.513 176.519 0.108 0.000 1.246 75 W CA -1.275 56.069 57.345 -0.001 0.000 1.178 75 W CB 1.051 30.409 29.460 -0.170 0.000 1.463 75 W HN 0.590 nan 8.180 nan 0.000 0.578 76 T N 1.699 116.417 114.554 0.272 0.000 2.876 76 T HA 0.638 4.988 4.350 -0.001 0.000 0.289 76 T C -1.418 173.356 174.700 0.123 0.000 1.014 76 T CA -0.615 61.565 62.100 0.133 0.000 0.986 76 T CB 1.839 70.723 68.868 0.027 0.000 1.021 76 T HN 0.438 nan 8.240 nan 0.000 0.458 77 V N 1.968 121.863 119.914 -0.033 0.000 2.531 77 V HA 0.758 4.878 4.120 -0.001 0.000 0.301 77 V C -0.064 175.657 176.094 -0.623 0.000 1.034 77 V CA -1.038 61.023 62.300 -0.398 0.000 0.865 77 V CB 1.643 32.987 31.823 -0.799 0.000 0.995 77 V HN 1.103 nan 8.190 nan 0.000 0.424 78 A N 3.669 126.209 122.820 -0.466 0.000 2.301 78 A HA 0.569 4.889 4.320 -0.001 0.000 0.298 78 A C -0.534 176.751 177.584 -0.498 0.000 1.185 78 A CA -0.433 51.369 52.037 -0.391 0.000 0.830 78 A CB 0.202 19.121 19.000 -0.135 0.000 1.112 78 A HN 0.935 nan 8.150 nan 0.000 0.508 79 W N 2.792 123.994 121.300 -0.163 0.000 1.992 79 W HA 0.262 4.922 4.660 -0.001 0.000 0.449 79 W C 0.808 177.311 176.519 -0.027 0.000 0.617 79 W CA 0.014 57.168 57.345 -0.318 0.000 2.341 79 W CB 0.211 29.447 29.460 -0.374 0.000 1.156 79 W HN 0.463 nan 8.180 nan 0.000 0.538 80 K N 2.730 123.272 120.400 0.237 0.000 2.376 80 K HA 0.192 4.512 4.320 -0.001 0.000 0.257 80 K C -0.412 176.393 176.600 0.342 0.000 0.939 80 K CA -0.333 56.110 56.287 0.261 0.000 0.809 80 K CB 1.023 33.593 32.500 0.117 0.000 1.121 80 K HN 0.236 nan 8.250 nan 0.000 0.425 81 N N 1.463 120.328 118.700 0.275 0.000 3.283 81 N HA 0.209 4.949 4.740 -0.001 0.000 0.338 81 N C 0.060 175.604 175.510 0.056 0.000 1.517 81 N CA -0.623 52.490 53.050 0.105 0.000 0.733 81 N CB 0.101 38.537 38.487 -0.086 0.000 1.797 81 N HN 0.283 nan 8.380 nan 0.000 0.637 82 N N -1.240 117.444 118.700 -0.027 0.000 2.461 82 N HA 0.056 4.795 4.740 -0.001 0.000 0.188 82 N C -0.063 175.250 175.510 -0.328 0.000 1.134 82 N CA 0.534 53.470 53.050 -0.190 0.000 0.878 82 N CB -0.020 38.285 38.487 -0.303 0.000 0.972 82 N HN 0.483 nan 8.380 nan 0.000 0.456 83 Y N -0.245 120.048 120.300 -0.012 0.000 2.581 83 Y HA 0.320 4.869 4.550 -0.001 0.000 0.271 83 Y C 0.662 176.578 175.900 0.027 0.000 1.100 83 Y CA -0.073 58.028 58.100 0.000 0.000 1.281 83 Y CB 0.733 39.183 38.460 -0.016 0.000 1.237 83 Y HN -0.212 nan 8.280 nan 0.000 0.514 84 R N -0.121 120.505 120.500 0.211 0.000 2.710 84 R HA 0.408 4.748 4.340 -0.001 0.000 0.270 84 R C -1.831 174.561 176.300 0.154 0.000 1.021 84 R CA -0.772 55.433 56.100 0.174 0.000 0.889 84 R CB 1.349 31.784 30.300 0.225 0.000 1.243 84 R HN -0.162 nan 8.270 nan 0.000 0.464 85 N N 0.224 118.949 118.700 0.040 0.000 2.549 85 N HA 0.360 5.099 4.740 -0.001 0.000 0.290 85 N C -1.159 174.192 175.510 -0.265 0.000 1.122 85 N CA -0.316 52.677 53.050 -0.096 0.000 0.885 85 N CB 2.108 40.469 38.487 -0.210 0.000 1.455 85 N HN 0.673 nan 8.380 nan 0.000 0.521 86 A N 2.232 124.977 122.820 -0.125 0.000 2.345 86 A HA 0.177 4.496 4.320 -0.001 0.000 0.225 86 A C -0.010 177.550 177.584 -0.040 0.000 1.243 86 A CA 0.018 52.001 52.037 -0.090 0.000 0.875 86 A CB -0.517 18.459 19.000 -0.039 0.000 0.929 86 A HN 0.785 nan 8.150 nan 0.000 0.502 87 H N 0.549 119.668 119.070 0.081 0.000 2.604 87 H HA -0.157 4.398 4.556 -0.001 0.000 0.321 87 H C 0.165 175.525 175.328 0.053 0.000 1.132 87 H CA 0.967 57.049 56.048 0.056 0.000 1.129 87 H CB -2.039 27.741 29.762 0.030 0.000 1.526 87 H HN 0.856 nan 8.280 nan 0.000 0.415 88 S N -1.944 113.854 115.700 0.164 0.000 2.636 88 S HA 0.897 5.366 4.470 -0.001 0.000 0.268 88 S C -0.884 173.846 174.600 0.217 0.000 1.159 88 S CA -0.524 57.769 58.200 0.155 0.000 0.815 88 S CB 2.728 65.993 63.200 0.109 0.000 1.130 88 S HN 0.967 nan 8.310 nan 0.000 0.471 89 A N 0.398 123.304 122.820 0.142 0.000 2.549 89 A HA 0.855 5.174 4.320 -0.001 0.000 0.297 89 A C -0.637 176.951 177.584 0.006 0.000 1.061 89 A CA -0.703 51.345 52.037 0.019 0.000 0.690 89 A CB 1.725 20.681 19.000 -0.073 0.000 1.287 89 A HN 0.849 nan 8.150 nan 0.000 0.402 90 T N 1.851 116.347 114.554 -0.097 0.000 2.855 90 T HA 0.699 5.048 4.350 -0.001 0.000 0.281 90 T C -0.029 174.402 174.700 -0.447 0.000 1.007 90 T CA 0.042 61.937 62.100 -0.342 0.000 1.009 90 T CB 1.279 69.757 68.868 -0.650 0.000 0.983 90 T HN 1.045 nan 8.240 nan 0.000 0.455 91 T N 0.516 114.818 114.554 -0.419 0.000 2.807 91 T HA 0.592 4.942 4.350 -0.001 0.000 0.279 91 T C -0.889 173.561 174.700 -0.418 0.000 0.993 91 T CA -0.877 61.042 62.100 -0.302 0.000 0.970 91 T CB 0.955 69.736 68.868 -0.145 0.000 0.950 91 T HN 0.533 nan 8.240 nan 0.000 0.441 92 W N 1.823 122.787 121.300 -0.560 0.000 2.478 92 W HA 0.579 5.239 4.660 -0.001 0.000 0.318 92 W C 0.096 176.316 176.519 -0.498 0.000 1.062 92 W CA -0.902 56.083 57.345 -0.599 0.000 1.210 92 W CB 2.127 30.797 29.460 -1.316 0.000 1.325 92 W HN 0.665 nan 8.180 nan 0.000 0.496 93 S N 1.691 117.362 115.700 -0.049 0.000 2.519 93 S HA 0.848 5.318 4.470 -0.001 0.000 0.309 93 S C -0.070 174.558 174.600 0.046 0.000 1.100 93 S CA -0.095 58.097 58.200 -0.014 0.000 1.059 93 S CB 1.231 64.426 63.200 -0.009 0.000 1.008 93 S HN 0.743 nan 8.310 nan 0.000 0.478 94 G N 2.847 111.694 108.800 0.078 0.000 2.500 94 G HA2 0.589 4.548 3.960 -0.001 0.000 0.299 94 G HA3 0.589 4.548 3.960 -0.001 0.000 0.299 94 G C -2.176 172.809 174.900 0.142 0.000 1.242 94 G CA -0.735 44.439 45.100 0.124 0.000 0.859 94 G HN 0.795 nan 8.290 nan 0.000 0.481 95 Q N -1.365 118.532 119.800 0.162 0.000 2.418 95 Q HA 0.583 4.923 4.340 -0.001 0.000 0.282 95 Q C -1.959 174.156 176.000 0.193 0.000 1.044 95 Q CA -1.044 54.861 55.803 0.172 0.000 0.813 95 Q CB 2.661 31.478 28.738 0.131 0.000 1.428 95 Q HN 0.692 nan 8.270 nan 0.000 0.402 96 Y N 1.286 121.626 120.300 0.067 0.000 2.313 96 Y HA 0.537 5.086 4.550 -0.001 0.000 0.332 96 Y C -1.300 174.649 175.900 0.082 0.000 1.071 96 Y CA -0.624 57.501 58.100 0.042 0.000 1.169 96 Y CB 1.316 39.778 38.460 0.002 0.000 1.192 96 Y HN 0.499 nan 8.280 nan 0.000 0.487 97 V N 7.744 127.365 119.914 -0.489 0.000 2.326 97 V HA 0.490 4.610 4.120 -0.001 0.000 0.281 97 V C 0.689 176.343 176.094 -0.734 0.000 1.015 97 V CA -0.373 61.667 62.300 -0.433 0.000 0.823 97 V CB 0.615 32.351 31.823 -0.145 0.000 1.009 97 V HN 1.066 nan 8.190 nan 0.000 0.436 98 G N 2.750 111.096 108.800 -0.757 0.000 2.516 98 G HA2 0.670 4.630 3.960 -0.001 0.000 0.276 98 G HA3 0.670 4.630 3.960 -0.001 0.000 0.276 98 G C 0.437 175.274 174.900 -0.104 0.000 1.390 98 G CA 0.350 45.192 45.100 -0.430 0.000 1.050 98 G HN 1.564 nan 8.290 nan 0.000 0.519 99 G N -2.058 106.755 108.800 0.022 0.000 2.627 99 G HA2 0.304 4.263 3.960 -0.001 0.000 0.214 99 G HA3 0.304 4.263 3.960 -0.001 0.000 0.214 99 G C 1.061 175.980 174.900 0.031 0.000 1.331 99 G CA 0.677 45.793 45.100 0.027 0.000 0.891 99 G HN 1.740 nan 8.290 nan 0.000 0.539 100 A N -0.603 122.229 122.820 0.019 0.000 2.066 100 A HA 0.374 4.694 4.320 -0.001 0.000 0.218 100 A C 1.577 179.168 177.584 0.012 0.000 1.157 100 A CA 2.433 54.477 52.037 0.012 0.000 0.670 100 A CB -0.148 18.857 19.000 0.008 0.000 0.804 100 A HN 1.548 nan 8.150 nan 0.000 0.453 101 E N 0.089 120.301 120.200 0.021 0.000 3.269 101 E HA 0.551 4.901 4.350 -0.001 0.000 0.221 101 E C 0.023 176.659 176.600 0.059 0.000 1.113 101 E CA 0.005 56.426 56.400 0.035 0.000 1.385 101 E CB -0.325 29.393 29.700 0.031 0.000 1.345 101 E HN 0.392 nan 8.360 nan 0.000 0.435 102 A N 1.721 124.585 122.820 0.074 0.000 2.483 102 A HA 0.635 4.954 4.320 -0.001 0.000 0.238 102 A C -0.064 177.716 177.584 0.327 0.000 1.070 102 A CA -0.014 52.113 52.037 0.150 0.000 0.770 102 A CB 0.396 19.546 19.000 0.251 0.000 1.008 102 A HN 0.479 nan 8.150 nan 0.000 0.497 103 R N -0.288 120.416 120.500 0.339 0.000 2.643 103 R HA 0.588 4.928 4.340 -0.001 0.000 0.269 103 R C -1.575 174.867 176.300 0.236 0.000 1.037 103 R CA -0.356 55.977 56.100 0.388 0.000 0.894 103 R CB 1.842 32.275 30.300 0.221 0.000 1.238 103 R HN 0.643 nan 8.270 nan 0.000 0.459 104 I N 2.450 123.164 120.570 0.240 0.000 2.411 104 I HA 0.370 4.540 4.170 -0.001 0.000 0.284 104 I C -0.790 175.535 176.117 0.347 0.000 1.012 104 I CA -0.859 60.551 61.300 0.184 0.000 1.119 104 I CB 1.677 39.656 38.000 -0.035 0.000 1.261 104 I HN 0.386 nan 8.210 nan 0.000 0.448 105 N N 4.974 123.834 118.700 0.267 0.000 2.426 105 N HA 0.465 5.204 4.740 -0.001 0.000 0.275 105 N C -0.334 175.344 175.510 0.280 0.000 1.019 105 N CA -0.238 52.972 53.050 0.267 0.000 0.941 105 N CB 2.121 40.713 38.487 0.174 0.000 1.123 105 N HN 0.623 nan 8.380 nan 0.000 0.486 106 T N -1.251 113.513 114.554 0.349 0.000 2.906 106 T HA 0.483 4.833 4.350 -0.001 0.000 0.295 106 T C -0.575 174.291 174.700 0.278 0.000 1.075 106 T CA -0.918 61.382 62.100 0.334 0.000 1.005 106 T CB 2.064 71.232 68.868 0.501 0.000 1.136 106 T HN 0.280 nan 8.240 nan 0.000 0.498 107 Q N 1.085 120.983 119.800 0.164 0.000 2.306 107 Q HA 0.555 4.895 4.340 -0.001 0.000 0.265 107 Q C -1.021 174.989 176.000 0.017 0.000 1.022 107 Q CA -0.975 54.845 55.803 0.029 0.000 0.853 107 Q CB 2.456 31.166 28.738 -0.047 0.000 1.327 107 Q HN 0.862 nan 8.270 nan 0.000 0.449 108 W N 1.592 122.804 121.300 -0.146 0.000 3.033 108 W HA 0.715 5.375 4.660 0.000 0.000 0.336 108 W C -2.189 174.153 176.519 -0.296 0.000 1.173 108 W CA -1.040 56.075 57.345 -0.382 0.000 1.185 108 W CB 0.771 29.760 29.460 -0.786 0.000 1.425 108 W HN 0.433 nan 8.180 nan 0.000 0.536 109 L N 3.806 125.076 121.223 0.080 0.000 2.356 109 L HA 0.465 4.805 4.340 -0.001 0.000 0.277 109 L C -0.915 176.015 176.870 0.100 0.000 0.996 109 L CA -1.056 53.827 54.840 0.072 0.000 0.822 109 L CB 1.868 43.906 42.059 -0.035 0.000 1.256 109 L HN 0.293 nan 8.230 nan 0.000 0.413 110 L N 2.843 124.176 121.223 0.184 0.000 2.325 110 L HA 0.659 4.998 4.340 -0.001 0.000 0.281 110 L C -0.482 176.404 176.870 0.027 0.000 1.004 110 L CA 0.279 55.148 54.840 0.049 0.000 0.823 110 L CB 1.804 43.867 42.059 0.006 0.000 1.236 110 L HN 0.480 nan 8.230 nan 0.000 0.415 111 T N 3.333 117.890 114.554 0.005 0.000 2.829 111 T HA 0.682 5.031 4.350 -0.001 0.000 0.280 111 T C -0.451 174.255 174.700 0.010 0.000 0.999 111 T CA -0.459 61.640 62.100 -0.001 0.000 0.983 111 T CB 1.376 70.239 68.868 -0.008 0.000 0.968 111 T HN 0.673 nan 8.240 nan 0.000 0.446 112 S N 0.977 116.673 115.700 -0.006 0.000 2.578 112 S HA 0.698 5.168 4.470 -0.001 0.000 0.301 112 S C 0.559 175.160 174.600 0.003 0.000 1.091 112 S CA -0.963 57.244 58.200 0.011 0.000 1.032 112 S CB 1.604 64.800 63.200 -0.005 0.000 1.064 112 S HN 0.928 nan 8.310 nan 0.000 0.508 113 G N 1.801 110.617 108.800 0.027 0.000 2.343 113 G HA2 0.449 4.409 3.960 -0.001 0.000 0.254 113 G HA3 0.449 4.409 3.960 -0.001 0.000 0.254 113 G C 0.043 174.926 174.900 -0.028 0.000 1.277 113 G CA -0.106 44.993 45.100 -0.002 0.000 0.909 113 G HN 0.720 nan 8.290 nan 0.000 0.502 114 T N -0.874 113.655 114.554 -0.042 0.000 2.883 114 T HA 0.710 5.060 4.350 -0.001 0.000 0.296 114 T C 0.430 175.107 174.700 -0.038 0.000 1.117 114 T CA -0.223 61.846 62.100 -0.053 0.000 1.006 114 T CB 1.511 70.332 68.868 -0.080 0.000 1.191 114 T HN 0.794 nan 8.240 nan 0.000 0.508 115 T N -0.142 114.393 114.554 -0.032 0.000 2.813 115 T HA 0.282 4.632 4.350 -0.001 0.000 0.297 115 T C 1.080 175.780 174.700 -0.000 0.000 1.036 115 T CA -0.230 61.862 62.100 -0.013 0.000 1.044 115 T CB 0.392 69.258 68.868 -0.003 0.000 0.993 115 T HN 0.703 nan 8.240 nan 0.000 0.535 116 E N 1.295 121.503 120.200 0.013 0.000 2.070 116 E HA -0.096 4.254 4.350 -0.001 0.000 0.197 116 E C 2.436 179.073 176.600 0.062 0.000 1.004 116 E CA 1.684 58.102 56.400 0.031 0.000 0.805 116 E CB -0.889 28.827 29.700 0.028 0.000 0.744 116 E HN 0.815 nan 8.360 nan 0.000 0.451 117 A N 0.918 123.777 122.820 0.065 0.000 2.024 117 A HA -0.179 4.140 4.320 -0.001 0.000 0.220 117 A C 1.500 179.194 177.584 0.183 0.000 1.164 117 A CA 1.561 53.665 52.037 0.111 0.000 0.643 117 A CB -0.232 18.821 19.000 0.088 0.000 0.806 117 A HN 0.123 nan 8.150 nan 0.000 0.451 118 N N -0.946 117.802 118.700 0.079 0.000 2.214 118 N HA 0.293 5.033 4.740 -0.001 0.000 0.214 118 N C 1.183 176.586 175.510 -0.179 0.000 1.132 118 N CA 0.716 53.735 53.050 -0.051 0.000 0.856 118 N CB 0.333 38.767 38.487 -0.089 0.000 1.020 118 N HN 0.412 nan 8.380 nan 0.000 0.509 119 A N 0.717 123.526 122.820 -0.019 0.000 2.121 119 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 119 A C 1.815 179.383 177.584 -0.028 0.000 1.154 119 A CA 0.438 52.456 52.037 -0.031 0.000 0.679 119 A CB -0.780 18.238 19.000 0.029 0.000 0.795 119 A HN 0.600 nan 8.150 nan 0.000 0.458 120 W N 1.058 122.355 121.300 -0.005 0.000 2.525 120 W HA -0.043 4.616 4.660 -0.002 0.000 0.259 120 W C 0.798 177.313 176.519 -0.007 0.000 1.253 120 W CA 1.115 58.455 57.345 -0.007 0.000 1.262 120 W CB -0.413 29.043 29.460 -0.007 0.000 1.122 120 W HN 0.500 nan 8.180 nan 0.000 0.607 121 K N 1.253 121.133 120.400 -0.867 0.000 2.618 121 K HA 0.249 4.569 4.320 -0.001 0.000 0.207 121 K C 1.043 177.408 176.600 -0.391 0.000 1.058 121 K CA 0.516 56.338 56.287 -0.774 0.000 1.086 121 K CB -0.067 31.656 32.500 -1.296 0.000 0.827 121 K HN -0.054 nan 8.250 nan 0.000 0.481 122 S N -0.730 114.826 115.700 -0.240 0.000 2.524 122 S HA 0.053 4.523 4.470 -0.001 0.000 0.216 122 S C 0.235 174.785 174.600 -0.082 0.000 0.987 122 S CA -0.219 57.894 58.200 -0.144 0.000 0.909 122 S CB 0.044 63.184 63.200 -0.101 0.000 0.781 122 S HN 0.190 nan 8.310 nan 0.000 0.521 123 T N 2.701 117.216 114.554 -0.065 0.000 2.847 123 T HA 0.554 4.904 4.350 -0.001 0.000 0.291 123 T C -0.614 174.075 174.700 -0.019 0.000 0.998 123 T CA -0.569 61.514 62.100 -0.028 0.000 0.967 123 T CB 1.407 70.262 68.868 -0.021 0.000 0.954 123 T HN 0.192 nan 8.240 nan 0.000 0.441 124 L N 2.892 124.129 121.223 0.022 0.000 2.357 124 L HA 0.770 5.110 4.340 -0.001 0.000 0.273 124 L C 0.026 176.876 176.870 -0.033 0.000 1.080 124 L CA -0.903 53.962 54.840 0.041 0.000 0.803 124 L CB 1.402 43.571 42.059 0.183 0.000 1.174 124 L HN 0.342 nan 8.230 nan 0.000 0.443 125 V N 1.486 121.253 119.914 -0.246 0.000 2.823 125 V HA 0.998 5.117 4.120 -0.001 0.000 0.312 125 V C -0.167 175.303 176.094 -1.041 0.000 1.072 125 V CA 0.170 62.148 62.300 -0.538 0.000 0.937 125 V CB 1.828 33.463 31.823 -0.314 0.000 1.013 125 V HN 0.870 nan 8.190 nan 0.000 0.430 126 G N 3.672 111.449 108.800 -1.706 0.000 2.561 126 G HA2 0.661 4.621 3.960 -0.001 0.000 0.310 126 G HA3 0.661 4.621 3.960 -0.001 0.000 0.310 126 G C -1.619 172.546 174.900 -1.224 0.000 1.292 126 G CA -0.140 44.001 45.100 -1.598 0.000 0.811 126 G HN 1.594 nan 8.290 nan 0.000 0.482 127 H N -1.624 117.102 119.070 -0.575 0.000 2.961 127 H HA 0.834 5.389 4.556 -0.001 0.000 0.371 127 H C -1.924 173.581 175.328 0.294 0.000 1.190 127 H CA -0.933 55.050 56.048 -0.109 0.000 1.138 127 H CB 2.917 32.636 29.762 -0.072 0.000 1.816 127 H HN 0.354 nan 8.280 nan 0.000 0.551 128 D N 1.126 121.803 120.400 0.462 0.000 2.879 128 D HA 0.332 4.971 4.640 -0.001 0.000 0.236 128 D C -0.884 175.561 176.300 0.242 0.000 1.171 128 D CA -0.436 53.768 54.000 0.339 0.000 0.868 128 D CB 2.788 43.906 40.800 0.529 0.000 1.598 128 D HN 0.661 nan 8.370 nan 0.000 0.497 129 T N 2.142 116.727 114.554 0.051 0.000 2.792 129 T HA 0.508 4.858 4.350 -0.001 0.000 0.280 129 T C -0.456 174.219 174.700 -0.041 0.000 0.990 129 T CA -0.389 61.778 62.100 0.111 0.000 0.960 129 T CB 0.458 69.422 68.868 0.159 0.000 0.939 129 T HN 0.073 nan 8.240 nan 0.000 0.439 130 F N 2.195 122.343 119.950 0.330 0.000 2.480 130 F HA 0.606 5.132 4.527 -0.001 0.000 0.329 130 F C 1.051 177.134 175.800 0.472 0.000 1.091 130 F CA -0.723 57.508 58.000 0.385 0.000 0.972 130 F CB 1.962 41.184 39.000 0.371 0.000 1.150 130 F HN 0.508 nan 8.300 nan 0.000 0.467 131 T N -0.423 114.513 114.554 0.637 0.000 2.908 131 T HA 0.546 4.896 4.350 -0.001 0.000 0.290 131 T C -0.608 174.217 174.700 0.207 0.000 1.034 131 T CA -1.058 61.338 62.100 0.494 0.000 1.010 131 T CB 2.227 71.287 68.868 0.320 0.000 1.068 131 T HN 0.583 nan 8.240 nan 0.000 0.481 132 K N 0.000 120.249 120.400 -0.251 0.000 2.780 132 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 132 K CA 0.000 55.753 56.287 -0.891 0.000 0.838 132 K CB 0.000 31.768 32.500 -1.219 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543