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 3bc1_1_E DATA FIRST_RESID 4 DATA SEQUENCE GDYDYLIKFL ALGDSGVGKT SVLYQYTDGK FNSKFITTVG IDFREKRVVY DATA SEQUENCE RAXXXXXXXX XGQRIHLQLW DTAGLERFRS LTTAFFRDAM GFLLLFDLTN DATA SEQUENCE EQSFLNVRNW ISQLQMHAYS ENPDIVLCGN KSDLEDQRAV KEEEARELAE DATA SEQUENCE KYGIPYFETS AANGTNISHA IEMLLDLIMK RMER 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 4 G C 0.000 174.763 174.900 -0.229 0.000 0.946 4 G CA 0.000 45.010 45.100 -0.150 0.000 0.502 5 D N 1.589 122.000 120.400 0.019 0.000 3.085 5 D HA 0.315 4.948 4.640 -0.011 0.000 0.243 5 D C 0.028 176.406 176.300 0.130 0.000 1.232 5 D CA 0.252 54.269 54.000 0.029 0.000 0.913 5 D CB -0.222 40.617 40.800 0.064 0.000 1.108 5 D HN 0.668 nan 8.370 nan 0.000 0.468 6 Y N -2.603 117.685 120.300 -0.019 0.000 2.705 6 Y HA 0.386 4.930 4.550 -0.011 0.000 0.332 6 Y C 0.012 175.881 175.900 -0.053 0.000 1.221 6 Y CA -1.103 56.998 58.100 0.002 0.000 1.059 6 Y CB 0.856 39.346 38.460 0.051 0.000 1.298 6 Y HN -0.364 nan 8.280 nan 0.000 0.459 7 D N -0.601 119.862 120.400 0.105 0.000 2.431 7 D HA 0.117 4.750 4.640 -0.011 0.000 0.227 7 D C -0.809 175.216 176.300 -0.458 0.000 1.030 7 D CA 1.063 54.917 54.000 -0.242 0.000 0.897 7 D CB 0.700 41.357 40.800 -0.238 0.000 1.058 7 D HN 0.469 nan 8.370 nan 0.000 0.500 8 Y N 0.183 120.639 120.300 0.259 0.000 2.492 8 Y HA 0.408 4.951 4.550 -0.012 0.000 0.346 8 Y C -0.671 175.375 175.900 0.242 0.000 0.997 8 Y CA -1.223 56.988 58.100 0.185 0.000 1.025 8 Y CB 2.067 40.566 38.460 0.065 0.000 1.263 8 Y HN -0.268 nan 8.280 nan 0.000 0.454 9 L N 4.966 126.383 121.223 0.323 0.000 2.265 9 L HA 0.602 4.936 4.340 -0.011 0.000 0.289 9 L C -1.402 175.489 176.870 0.035 0.000 1.033 9 L CA -0.389 54.544 54.840 0.155 0.000 0.814 9 L CB 0.185 42.341 42.059 0.161 0.000 1.203 9 L HN 0.435 nan 8.230 nan 0.000 0.423 10 I N 5.123 125.630 120.570 -0.105 0.000 2.433 10 I HA 0.391 4.554 4.170 -0.011 0.000 0.292 10 I C -0.304 175.576 176.117 -0.395 0.000 1.001 10 I CA -0.622 60.532 61.300 -0.244 0.000 1.119 10 I CB 1.689 39.480 38.000 -0.348 0.000 1.289 10 I HN 0.602 nan 8.210 nan 0.000 0.438 11 K N 6.185 126.418 120.400 -0.279 0.000 2.307 11 K HA 0.619 4.933 4.320 -0.011 0.000 0.263 11 K C -1.202 175.355 176.600 -0.071 0.000 0.973 11 K CA -0.475 55.706 56.287 -0.177 0.000 0.846 11 K CB 1.691 34.221 32.500 0.051 0.000 1.100 11 K HN 0.152 nan 8.250 nan 0.000 0.438 12 F N 1.784 121.729 119.950 -0.009 0.000 2.541 12 F HA 0.596 5.115 4.527 -0.012 0.000 0.331 12 F C -0.099 175.747 175.800 0.078 0.000 1.057 12 F CA -1.578 56.389 58.000 -0.055 0.000 0.975 12 F CB 0.959 39.916 39.000 -0.071 0.000 1.246 12 F HN 0.279 nan 8.300 nan 0.000 0.484 13 L N 1.165 122.535 121.223 0.245 0.000 2.436 13 L HA 0.829 5.163 4.340 -0.011 0.000 0.268 13 L C -1.167 175.873 176.870 0.283 0.000 0.974 13 L CA -0.590 54.446 54.840 0.327 0.000 0.826 13 L CB 1.640 43.920 42.059 0.369 0.000 1.291 13 L HN 0.740 nan 8.230 nan 0.000 0.406 14 A N 5.887 128.853 122.820 0.243 0.000 2.290 14 A HA 0.802 5.115 4.320 -0.011 0.000 0.310 14 A C -0.929 176.711 177.584 0.093 0.000 1.202 14 A CA -0.486 51.633 52.037 0.137 0.000 0.837 14 A CB 0.839 19.898 19.000 0.097 0.000 1.139 14 A HN 0.809 nan 8.150 nan 0.000 0.509 15 L N 0.087 121.285 121.223 -0.042 0.000 2.479 15 L HA 1.059 5.392 4.340 -0.011 0.000 0.255 15 L C -0.124 176.418 176.870 -0.547 0.000 1.026 15 L CA -0.362 54.312 54.840 -0.277 0.000 0.842 15 L CB 1.993 43.875 42.059 -0.295 0.000 1.444 15 L HN 1.635 nan 8.230 nan 0.000 0.409 16 G N 0.129 108.318 108.800 -1.018 0.000 2.361 16 G HA2 0.157 4.110 3.960 -0.011 0.000 0.305 16 G HA3 0.157 4.110 3.960 -0.011 0.000 0.305 16 G C -1.942 172.839 174.900 -0.199 0.000 1.367 16 G CA -0.787 43.800 45.100 -0.854 0.000 0.951 16 G HN 0.761 nan 8.290 nan 0.000 0.615 17 D N 0.147 120.730 120.400 0.305 0.000 2.419 17 D HA 0.386 5.019 4.640 -0.011 0.000 0.236 17 D C 1.095 177.552 176.300 0.263 0.000 1.165 17 D CA 0.707 54.966 54.000 0.433 0.000 0.882 17 D CB 1.255 42.283 40.800 0.381 0.000 1.201 17 D HN 0.527 nan 8.370 nan 0.000 0.443 18 S N 0.316 116.190 115.700 0.290 0.000 2.544 18 S HA 0.321 4.784 4.470 -0.011 0.000 0.290 18 S C 1.230 175.969 174.600 0.233 0.000 1.276 18 S CA 0.672 59.042 58.200 0.283 0.000 1.075 18 S CB -0.210 63.184 63.200 0.323 0.000 0.849 18 S HN 0.682 nan 8.310 nan 0.000 0.494 19 G N 2.380 111.260 108.800 0.133 0.000 2.179 19 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.220 19 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.220 19 G C 0.751 175.559 174.900 -0.153 0.000 0.990 19 G CA 0.427 45.397 45.100 -0.216 0.000 0.646 19 G HN 1.714 nan 8.290 nan 0.000 0.517 20 V N -1.782 118.125 119.914 -0.012 0.000 2.809 20 V HA 0.494 4.608 4.120 -0.011 0.000 0.256 20 V C 1.880 177.959 176.094 -0.026 0.000 1.080 20 V CA 1.869 64.174 62.300 0.008 0.000 1.102 20 V CB -0.251 31.612 31.823 0.067 0.000 0.705 20 V HN 2.287 nan 8.190 nan 0.000 0.475 21 G N -0.004 108.779 108.800 -0.028 0.000 2.155 21 G HA2 -0.171 3.782 3.960 -0.011 0.000 0.135 21 G HA3 -0.171 3.782 3.960 -0.011 0.000 0.135 21 G C 0.434 175.353 174.900 0.031 0.000 1.023 21 G CA 0.209 45.311 45.100 0.003 0.000 0.688 21 G HN 0.473 nan 8.290 nan 0.000 0.499 22 K N -0.247 120.171 120.400 0.030 0.000 2.002 22 K HA -0.056 4.258 4.320 -0.011 0.000 0.209 22 K C 2.583 179.224 176.600 0.069 0.000 1.048 22 K CA 1.937 58.248 56.287 0.040 0.000 0.930 22 K CB -0.318 32.202 32.500 0.034 0.000 0.714 22 K HN 0.282 nan 8.250 nan 0.000 0.438 23 T N 1.013 115.612 114.554 0.075 0.000 2.684 23 T HA -0.130 4.214 4.350 -0.011 0.000 0.267 23 T C 2.141 176.917 174.700 0.126 0.000 1.036 23 T CA 1.683 63.829 62.100 0.078 0.000 1.148 23 T CB -0.237 68.662 68.868 0.050 0.000 0.863 23 T HN 0.150 nan 8.240 nan 0.000 0.436 24 S N 0.808 116.594 115.700 0.144 0.000 2.368 24 S HA -0.082 4.381 4.470 -0.011 0.000 0.225 24 S C 2.333 177.069 174.600 0.226 0.000 1.030 24 S CA 0.793 59.138 58.200 0.242 0.000 0.999 24 S CB -0.557 62.826 63.200 0.305 0.000 0.844 24 S HN 0.263 nan 8.310 nan 0.000 0.459 25 V N 2.255 122.251 119.914 0.137 0.000 2.287 25 V HA -0.174 3.939 4.120 -0.011 0.000 0.248 25 V C 2.171 178.340 176.094 0.125 0.000 1.053 25 V CA 1.601 63.955 62.300 0.089 0.000 1.027 25 V CB -0.702 31.137 31.823 0.027 0.000 0.646 25 V HN 0.431 nan 8.190 nan 0.000 0.447 26 L N -1.573 119.735 121.223 0.142 0.000 2.093 26 L HA -0.183 4.150 4.340 -0.011 0.000 0.208 26 L C 2.504 179.518 176.870 0.240 0.000 1.085 26 L CA 1.733 56.680 54.840 0.178 0.000 0.755 26 L CB -0.706 41.439 42.059 0.144 0.000 0.904 26 L HN 0.383 nan 8.230 nan 0.000 0.435 27 Y N 1.131 121.478 120.300 0.077 0.000 2.242 27 Y HA -0.283 4.265 4.550 -0.005 0.000 0.291 27 Y C 2.716 178.653 175.900 0.062 0.000 1.137 27 Y CA 1.730 59.861 58.100 0.052 0.000 1.181 27 Y CB -0.326 38.155 38.460 0.035 0.000 0.989 27 Y HN 0.153 nan 8.280 nan 0.000 0.527 28 Q N -0.712 119.117 119.800 0.049 0.000 2.084 28 Q HA -0.252 4.081 4.340 -0.011 0.000 0.202 28 Q C 2.148 178.131 176.000 -0.028 0.000 0.978 28 Q CA 2.189 57.965 55.803 -0.045 0.000 0.844 28 Q CB -1.011 27.743 28.738 0.028 0.000 0.898 28 Q HN 0.619 nan 8.270 nan 0.000 0.426 29 Y N 0.456 120.721 120.300 -0.059 0.000 2.114 29 Y HA -0.197 4.346 4.550 -0.013 0.000 0.284 29 Y C 2.359 178.218 175.900 -0.068 0.000 1.143 29 Y CA 2.502 60.565 58.100 -0.062 0.000 1.135 29 Y CB -0.742 37.699 38.460 -0.032 0.000 0.980 29 Y HN 0.365 nan 8.280 nan 0.000 0.499 30 T N -3.107 111.396 114.554 -0.084 0.000 2.851 30 T HA -0.069 4.274 4.350 -0.011 0.000 0.262 30 T C 1.159 175.742 174.700 -0.195 0.000 1.043 30 T CA 1.744 63.741 62.100 -0.172 0.000 1.140 30 T CB -0.314 68.553 68.868 -0.003 0.000 0.872 30 T HN 0.274 nan 8.240 nan 0.000 0.446 31 D N 0.329 120.602 120.400 -0.213 0.000 2.449 31 D HA 0.354 4.987 4.640 -0.011 0.000 0.210 31 D C 1.389 177.515 176.300 -0.290 0.000 1.094 31 D CA 0.608 54.453 54.000 -0.259 0.000 0.846 31 D CB 0.237 40.841 40.800 -0.328 0.000 1.003 31 D HN 0.537 nan 8.370 nan 0.000 0.504 32 G N 1.097 109.727 108.800 -0.283 0.000 2.198 32 G HA2 -0.325 3.628 3.960 -0.011 0.000 0.260 32 G HA3 -0.325 3.628 3.960 -0.011 0.000 0.260 32 G C 0.160 174.922 174.900 -0.230 0.000 1.025 32 G CA 0.425 45.396 45.100 -0.215 0.000 0.769 32 G HN 0.292 nan 8.290 nan 0.000 0.507 33 K N -1.387 118.769 120.400 -0.407 0.000 2.400 33 K HA 0.808 5.121 4.320 -0.011 0.000 0.246 33 K C -1.213 175.282 176.600 -0.176 0.000 0.995 33 K CA -1.073 55.006 56.287 -0.348 0.000 0.840 33 K CB 2.044 34.254 32.500 -0.483 0.000 1.293 33 K HN 0.187 nan 8.250 nan 0.000 0.445 34 F N 0.927 120.832 119.950 -0.075 0.000 2.581 34 F HA 0.377 4.900 4.527 -0.006 0.000 0.311 34 F C -1.406 174.476 175.800 0.137 0.000 1.113 34 F CA -0.606 57.434 58.000 0.067 0.000 0.935 34 F CB 1.721 40.728 39.000 0.011 0.000 1.232 34 F HN 0.387 nan 8.300 nan 0.000 0.445 35 N N 3.782 122.080 118.700 -0.670 0.000 2.407 35 N HA 0.177 4.911 4.740 -0.011 0.000 0.277 35 N C -0.075 174.857 175.510 -0.964 0.000 0.995 35 N CA -0.207 52.501 53.050 -0.570 0.000 0.903 35 N CB 2.094 40.431 38.487 -0.250 0.000 1.218 35 N HN 0.635 nan 8.380 nan 0.000 0.487 36 S N 1.339 116.677 115.700 -0.602 0.000 2.428 36 S HA -0.069 4.394 4.470 -0.011 0.000 0.230 36 S C 0.860 175.376 174.600 -0.141 0.000 1.014 36 S CA 0.809 58.814 58.200 -0.326 0.000 0.957 36 S CB 0.138 63.307 63.200 -0.053 0.000 0.784 36 S HN 0.516 nan 8.310 nan 0.000 0.499 37 K N 1.497 121.831 120.400 -0.109 0.000 2.350 37 K HA 0.031 4.344 4.320 -0.011 0.000 0.279 37 K C -0.888 175.756 176.600 0.074 0.000 1.027 37 K CA -0.286 55.998 56.287 -0.005 0.000 0.969 37 K CB 0.181 32.669 32.500 -0.019 0.000 0.954 37 K HN 0.026 nan 8.250 nan 0.000 0.474 38 F N 7.310 127.232 119.950 -0.047 0.000 2.423 38 F HA 0.256 4.785 4.527 0.003 0.000 0.356 38 F C -0.493 175.291 175.800 -0.027 0.000 1.170 38 F CA -1.233 56.752 58.000 -0.026 0.000 1.163 38 F CB -0.286 38.719 39.000 0.008 0.000 1.318 38 F HN 0.327 nan 8.300 nan 0.000 0.569 39 I N 5.397 126.081 120.570 0.190 0.000 2.310 39 I HA 0.052 4.216 4.170 -0.011 0.000 0.287 39 I C 0.749 176.874 176.117 0.014 0.000 1.073 39 I CA -0.367 60.931 61.300 -0.003 0.000 1.216 39 I CB 0.754 38.736 38.000 -0.031 0.000 1.415 39 I HN 0.385 nan 8.210 nan 0.000 0.480 40 T N 4.510 118.950 114.554 -0.190 0.000 2.940 40 T HA 0.064 4.407 4.350 -0.011 0.000 0.309 40 T C 0.496 175.182 174.700 -0.024 0.000 1.056 40 T CA 0.077 62.123 62.100 -0.089 0.000 1.137 40 T CB 0.265 68.955 68.868 -0.298 0.000 0.976 40 T HN 0.528 nan 8.240 nan 0.000 0.547 41 T N 4.851 119.416 114.554 0.018 0.000 2.834 41 T HA 0.195 4.538 4.350 -0.011 0.000 0.298 41 T C 0.326 174.883 174.700 -0.238 0.000 0.966 41 T CA -0.470 61.582 62.100 -0.080 0.000 1.141 41 T CB 0.592 69.428 68.868 -0.054 0.000 0.905 41 T HN 0.466 nan 8.240 nan 0.000 0.535 42 V N 4.920 124.657 119.914 -0.296 0.000 2.229 42 V HA 0.404 4.517 4.120 -0.011 0.000 0.245 42 V C 1.518 177.123 176.094 -0.816 0.000 1.243 42 V CA 0.825 62.819 62.300 -0.511 0.000 1.176 42 V CB -0.923 30.780 31.823 -0.199 0.000 1.323 42 V HN 1.276 nan 8.190 nan 0.000 0.499 43 G N 4.827 112.721 108.800 -1.509 0.000 5.426 43 G HA2 -0.256 3.697 3.960 -0.011 0.000 0.297 43 G HA3 -0.256 3.697 3.960 -0.011 0.000 0.297 43 G C 0.152 174.794 174.900 -0.431 0.000 1.422 43 G CA 0.419 44.889 45.100 -1.048 0.000 0.938 43 G HN 1.067 nan 8.290 nan 0.000 0.754 44 I N -2.438 117.951 120.570 -0.303 0.000 2.913 44 I HA 0.884 5.047 4.170 -0.011 0.000 0.302 44 I C -1.441 174.650 176.117 -0.043 0.000 1.246 44 I CA -0.994 60.209 61.300 -0.161 0.000 1.010 44 I CB 2.519 40.320 38.000 -0.331 0.000 1.259 44 I HN 0.344 nan 8.210 nan 0.000 0.434 45 D N 2.423 122.876 120.400 0.087 0.000 2.643 45 D HA 0.680 5.313 4.640 -0.011 0.000 0.283 45 D C -1.843 174.528 176.300 0.119 0.000 1.242 45 D CA -0.112 53.907 54.000 0.032 0.000 0.863 45 D CB 2.892 43.636 40.800 -0.094 0.000 1.382 45 D HN 0.596 nan 8.370 nan 0.000 0.444 46 F N -1.031 118.771 119.950 -0.246 0.000 2.631 46 F HA 0.690 5.212 4.527 -0.008 0.000 0.308 46 F C -0.736 174.911 175.800 -0.255 0.000 1.097 46 F CA -0.928 56.849 58.000 -0.371 0.000 0.952 46 F CB 1.202 39.625 39.000 -0.962 0.000 1.307 46 F HN 0.077 nan 8.300 nan 0.000 0.450 47 R N 1.219 121.686 120.500 -0.055 0.000 2.782 47 R HA 0.643 4.976 4.340 -0.011 0.000 0.258 47 R C -1.182 175.128 176.300 0.017 0.000 1.055 47 R CA -1.135 54.924 56.100 -0.069 0.000 1.065 47 R CB 2.109 32.409 30.300 -0.000 0.000 1.172 47 R HN 0.778 nan 8.270 nan 0.000 0.510 48 E N 0.818 120.996 120.200 -0.036 0.000 2.288 48 E HA 0.380 4.723 4.350 -0.011 0.000 0.268 48 E C -1.236 175.257 176.600 -0.179 0.000 0.885 48 E CA -0.818 55.505 56.400 -0.128 0.000 0.767 48 E CB 2.929 32.604 29.700 -0.041 0.000 1.220 48 E HN 0.217 nan 8.360 nan 0.000 0.427 49 K N 1.871 122.081 120.400 -0.317 0.000 2.550 49 K HA 0.367 4.680 4.320 -0.011 0.000 0.252 49 K C -1.501 174.919 176.600 -0.300 0.000 0.943 49 K CA -0.818 55.332 56.287 -0.229 0.000 0.806 49 K CB 1.790 34.225 32.500 -0.109 0.000 1.289 49 K HN 0.261 nan 8.250 nan 0.000 0.435 50 R N 2.771 123.160 120.500 -0.184 0.000 2.221 50 R HA 0.416 4.750 4.340 -0.011 0.000 0.327 50 R C -0.913 175.358 176.300 -0.049 0.000 1.033 50 R CA -0.364 55.677 56.100 -0.099 0.000 0.887 50 R CB 0.861 31.161 30.300 0.000 0.000 1.057 50 R HN 0.420 nan 8.270 nan 0.000 0.455 51 V N 1.102 121.012 119.914 -0.007 0.000 3.141 51 V HA 0.732 4.846 4.120 -0.011 0.000 0.312 51 V C -1.049 175.099 176.094 0.089 0.000 1.157 51 V CA -0.971 61.352 62.300 0.039 0.000 1.041 51 V CB 2.426 34.297 31.823 0.079 0.000 1.071 51 V HN 0.315 nan 8.190 nan 0.000 0.441 52 V N 2.234 122.207 119.914 0.098 0.000 2.409 52 V HA 0.446 4.559 4.120 -0.011 0.000 0.291 52 V C -0.876 175.312 176.094 0.157 0.000 1.020 52 V CA -0.401 61.973 62.300 0.125 0.000 0.848 52 V CB 1.180 33.051 31.823 0.080 0.000 0.990 52 V HN 0.939 nan 8.190 nan 0.000 0.430 53 Y N 6.494 126.833 120.300 0.064 0.000 2.361 53 Y HA 0.788 5.331 4.550 -0.011 0.000 0.332 53 Y C 0.238 176.166 175.900 0.047 0.000 1.101 53 Y CA -0.835 57.295 58.100 0.051 0.000 1.137 53 Y CB 1.188 39.669 38.460 0.035 0.000 1.207 53 Y HN 0.710 nan 8.280 nan 0.000 0.463 54 R N 4.139 124.203 120.500 -0.727 0.000 2.584 54 R HA 0.815 5.148 4.340 -0.011 0.000 0.276 54 R C -1.168 174.686 176.300 -0.744 0.000 1.046 54 R CA -0.992 54.785 56.100 -0.537 0.000 0.906 54 R CB 1.271 31.446 30.300 -0.209 0.000 1.215 54 R HN 0.734 nan 8.270 nan 0.000 0.449 66 Q N 0.284 120.211 119.800 0.212 0.000 2.314 66 Q HA 0.443 4.776 4.340 -0.011 0.000 0.259 66 Q C -0.156 176.025 176.000 0.301 0.000 0.951 66 Q CA -0.464 55.528 55.803 0.315 0.000 0.909 66 Q CB 2.099 31.085 28.738 0.413 0.000 1.236 66 Q HN 0.358 nan 8.270 nan 0.000 0.444 67 R N 2.510 123.176 120.500 0.277 0.000 2.216 67 R HA 0.320 4.653 4.340 -0.011 0.000 0.332 67 R C -0.445 176.045 176.300 0.317 0.000 1.056 67 R CA -0.244 56.005 56.100 0.248 0.000 0.901 67 R CB 0.587 31.013 30.300 0.211 0.000 1.039 67 R HN 0.430 nan 8.270 nan 0.000 0.456 68 I N 3.015 123.718 120.570 0.222 0.000 2.378 68 I HA 0.151 4.314 4.170 -0.011 0.000 0.291 68 I C -0.105 176.005 176.117 -0.012 0.000 0.992 68 I CA -0.873 60.519 61.300 0.153 0.000 1.154 68 I CB 1.324 39.367 38.000 0.073 0.000 1.315 68 I HN 0.578 nan 8.210 nan 0.000 0.448 69 H N 6.426 125.321 119.070 -0.292 0.000 2.594 69 H HA 0.525 5.074 4.556 -0.012 0.000 0.304 69 H C -0.920 174.212 175.328 -0.328 0.000 1.068 69 H CA -0.244 55.506 56.048 -0.498 0.000 1.308 69 H CB 0.805 29.879 29.762 -1.147 0.000 1.409 69 H HN 0.466 nan 8.280 nan 0.000 0.460 70 L N 5.183 126.073 121.223 -0.556 0.000 2.276 70 L HA 0.245 4.578 4.340 -0.011 0.000 0.286 70 L C 0.134 176.729 176.870 -0.458 0.000 1.061 70 L CA -0.325 54.236 54.840 -0.465 0.000 0.807 70 L CB 1.212 43.070 42.059 -0.335 0.000 1.177 70 L HN 0.619 nan 8.230 nan 0.000 0.429 71 Q N 4.598 124.183 119.800 -0.358 0.000 2.368 71 Q HA 0.417 4.750 4.340 -0.011 0.000 0.256 71 Q C -1.255 174.577 176.000 -0.280 0.000 0.980 71 Q CA -0.519 55.092 55.803 -0.320 0.000 0.887 71 Q CB 0.941 29.436 28.738 -0.405 0.000 1.221 71 Q HN 0.615 nan 8.270 nan 0.000 0.458 72 L N 5.045 126.177 121.223 -0.152 0.000 2.314 72 L HA 0.360 4.693 4.340 -0.011 0.000 0.275 72 L C -0.681 176.225 176.870 0.060 0.000 1.068 72 L CA -0.691 54.151 54.840 0.004 0.000 0.894 72 L CB 0.205 42.304 42.059 0.067 0.000 1.275 72 L HN 0.624 nan 8.230 nan 0.000 0.432 73 W N 2.375 123.749 121.300 0.125 0.000 2.210 73 W HA 0.116 4.767 4.660 -0.015 0.000 0.330 73 W C 0.490 177.079 176.519 0.117 0.000 1.334 73 W CA 0.155 57.583 57.345 0.138 0.000 1.227 73 W CB 0.644 30.179 29.460 0.124 0.000 1.178 73 W HN 0.345 nan 8.180 nan 0.000 0.560 74 D N 2.357 122.989 120.400 0.386 0.000 2.505 74 D HA 0.228 4.861 4.640 -0.011 0.000 0.250 74 D C -0.574 175.823 176.300 0.163 0.000 1.164 74 D CA -0.388 53.739 54.000 0.211 0.000 0.870 74 D CB 0.935 41.807 40.800 0.120 0.000 1.160 74 D HN 0.250 nan 8.370 nan 0.000 0.549 75 T N 0.322 114.952 114.554 0.127 0.000 2.925 75 T HA 0.806 5.149 4.350 -0.011 0.000 0.285 75 T C 0.295 175.020 174.700 0.042 0.000 1.021 75 T CA -0.927 61.212 62.100 0.065 0.000 1.042 75 T CB 1.652 70.583 68.868 0.106 0.000 1.037 75 T HN 0.361 nan 8.240 nan 0.000 0.481 76 A N 1.048 123.876 122.820 0.014 0.000 2.388 76 A HA 0.619 4.932 4.320 -0.011 0.000 0.257 76 A C 1.443 179.146 177.584 0.197 0.000 1.095 76 A CA -0.232 51.851 52.037 0.077 0.000 0.791 76 A CB -0.062 18.938 19.000 -0.001 0.000 1.029 76 A HN 1.184 nan 8.150 nan 0.000 0.489 77 G N 1.504 110.446 108.800 0.237 0.000 2.603 77 G HA2 0.205 4.159 3.960 -0.011 0.000 0.214 77 G HA3 0.205 4.159 3.960 -0.011 0.000 0.214 77 G C 0.596 175.716 174.900 0.367 0.000 1.140 77 G CA -0.164 45.134 45.100 0.330 0.000 0.800 77 G HN 0.595 nan 8.290 nan 0.000 0.533 78 L N 0.999 122.417 121.223 0.325 0.000 2.456 78 L HA 0.103 4.436 4.340 -0.011 0.000 0.272 78 L C 1.511 178.502 176.870 0.202 0.000 1.189 78 L CA -0.270 54.721 54.840 0.252 0.000 0.846 78 L CB 0.923 43.120 42.059 0.231 0.000 1.111 78 L HN 0.272 nan 8.230 nan 0.000 0.475 79 E N 2.197 122.464 120.200 0.112 0.000 2.130 79 E HA -0.264 4.079 4.350 -0.011 0.000 0.196 79 E C 1.944 178.539 176.600 -0.009 0.000 0.998 79 E CA 1.507 57.938 56.400 0.053 0.000 0.806 79 E CB -0.045 29.663 29.700 0.013 0.000 0.738 79 E HN 0.572 nan 8.360 nan 0.000 0.459 80 R N 0.198 120.634 120.500 -0.107 0.000 2.200 80 R HA -0.122 4.211 4.340 -0.011 0.000 0.234 80 R C 0.940 177.004 176.300 -0.394 0.000 1.127 80 R CA 1.251 57.174 56.100 -0.294 0.000 0.989 80 R CB -0.277 29.746 30.300 -0.462 0.000 0.869 80 R HN 0.119 nan 8.270 nan 0.000 0.459 81 F N 0.133 120.104 119.950 0.035 0.000 2.639 81 F HA 0.374 4.887 4.527 -0.024 0.000 0.302 81 F C 1.880 177.694 175.800 0.024 0.000 1.097 81 F CA -0.856 57.161 58.000 0.027 0.000 1.294 81 F CB 0.354 39.374 39.000 0.032 0.000 1.027 81 F HN -0.132 nan 8.300 nan 0.000 0.550 82 R N 1.242 121.831 120.500 0.148 0.000 2.096 82 R HA -0.146 4.187 4.340 -0.011 0.000 0.235 82 R C 2.301 178.612 176.300 0.019 0.000 1.127 82 R CA 2.085 58.249 56.100 0.106 0.000 0.968 82 R CB -0.675 29.664 30.300 0.065 0.000 0.861 82 R HN 0.277 nan 8.270 nan 0.000 0.440 83 S N -0.215 115.493 115.700 0.012 0.000 2.383 83 S HA -0.120 4.343 4.470 -0.011 0.000 0.227 83 S C 1.919 176.502 174.600 -0.027 0.000 1.026 83 S CA 0.994 59.176 58.200 -0.031 0.000 0.981 83 S CB -0.577 62.617 63.200 -0.010 0.000 0.818 83 S HN 0.276 nan 8.310 nan 0.000 0.472 84 L N 2.237 123.492 121.223 0.053 0.000 2.017 84 L HA -0.037 4.296 4.340 -0.011 0.000 0.208 84 L C 2.598 179.491 176.870 0.039 0.000 1.073 84 L CA 2.228 57.125 54.840 0.094 0.000 0.745 84 L CB -1.482 40.660 42.059 0.139 0.000 0.894 84 L HN 0.306 nan 8.230 nan 0.000 0.432 85 T N -1.069 113.465 114.554 -0.034 0.000 2.665 85 T HA -0.205 4.138 4.350 -0.011 0.000 0.268 85 T C 1.697 176.030 174.700 -0.612 0.000 1.035 85 T CA 2.103 64.101 62.100 -0.169 0.000 1.151 85 T CB -0.475 68.377 68.868 -0.026 0.000 0.862 85 T HN 0.471 nan 8.240 nan 0.000 0.438 86 T N 1.853 116.010 114.554 -0.662 0.000 2.788 86 T HA 0.002 4.345 4.350 -0.011 0.000 0.268 86 T C 2.339 176.641 174.700 -0.663 0.000 1.044 86 T CA 1.059 62.533 62.100 -1.043 0.000 1.139 86 T CB -0.487 68.021 68.868 -0.599 0.000 0.867 86 T HN 0.429 nan 8.240 nan 0.000 0.454 87 A N 0.527 123.150 122.820 -0.329 0.000 2.019 87 A HA 0.049 4.362 4.320 -0.011 0.000 0.219 87 A C 1.760 179.163 177.584 -0.302 0.000 1.164 87 A CA 1.078 52.977 52.037 -0.229 0.000 0.644 87 A CB -0.838 18.075 19.000 -0.145 0.000 0.805 87 A HN 0.531 nan 8.150 nan 0.000 0.449 88 F N -1.911 117.846 119.950 -0.321 0.000 2.789 88 F HA 0.134 4.656 4.527 -0.008 0.000 0.300 88 F C 1.444 177.213 175.800 -0.052 0.000 1.132 88 F CA -0.114 57.696 58.000 -0.315 0.000 1.404 88 F CB 0.008 38.688 39.000 -0.533 0.000 1.114 88 F HN 0.159 nan 8.300 nan 0.000 0.584 89 F N 1.221 121.243 119.950 0.121 0.000 2.202 89 F HA -0.204 4.317 4.527 -0.010 0.000 0.301 89 F C 2.567 178.535 175.800 0.281 0.000 1.082 89 F CA 0.982 59.147 58.000 0.275 0.000 1.313 89 F CB -1.142 37.980 39.000 0.203 0.000 1.024 89 F HN 0.079 nan 8.300 nan 0.000 0.495 90 R N 0.330 121.007 120.500 0.296 0.000 2.193 90 R HA -0.155 4.178 4.340 -0.011 0.000 0.229 90 R C 1.038 177.405 176.300 0.110 0.000 1.110 90 R CA 1.895 58.111 56.100 0.193 0.000 0.988 90 R CB -1.049 29.295 30.300 0.073 0.000 0.871 90 R HN 0.167 nan 8.270 nan 0.000 0.458 91 D N 1.374 121.784 120.400 0.016 0.000 2.269 91 D HA 0.086 4.720 4.640 -0.011 0.000 0.208 91 D C 0.378 176.703 176.300 0.041 0.000 0.963 91 D CA 1.144 55.127 54.000 -0.029 0.000 0.864 91 D CB 0.216 40.905 40.800 -0.185 0.000 0.936 91 D HN 0.445 nan 8.370 nan 0.000 0.505 92 A N -0.095 122.757 122.820 0.054 0.000 2.304 92 A HA 0.441 4.754 4.320 -0.011 0.000 0.301 92 A C 0.726 178.218 177.584 -0.153 0.000 1.132 92 A CA -0.418 51.573 52.037 -0.076 0.000 0.819 92 A CB 0.748 19.534 19.000 -0.356 0.000 1.094 92 A HN 0.023 nan 8.150 nan 0.000 0.492 93 M N 1.408 120.923 119.600 -0.141 0.000 2.509 93 M HA 0.222 4.695 4.480 -0.011 0.000 0.250 93 M C 0.905 177.172 176.300 -0.056 0.000 1.132 93 M CA 1.130 56.333 55.300 -0.162 0.000 1.080 93 M CB 0.330 32.870 32.600 -0.100 0.000 1.408 93 M HN 0.813 nan 8.290 nan 0.000 0.484 94 G N -0.318 108.355 108.800 -0.213 0.000 2.601 94 G HA2 0.572 4.526 3.960 -0.011 0.000 0.291 94 G HA3 0.572 4.526 3.960 -0.011 0.000 0.291 94 G C -2.031 172.530 174.900 -0.565 0.000 1.456 94 G CA -0.712 44.230 45.100 -0.265 0.000 0.804 94 G HN 0.021 nan 8.290 nan 0.000 0.499 95 F N -0.411 119.514 119.950 -0.042 0.000 2.540 95 F HA 0.616 5.135 4.527 -0.013 0.000 0.317 95 F C -0.221 175.510 175.800 -0.115 0.000 1.104 95 F CA -0.844 57.126 58.000 -0.050 0.000 0.913 95 F CB 2.564 41.524 39.000 -0.066 0.000 1.170 95 F HN 0.343 nan 8.300 nan 0.000 0.450 96 L N 4.664 125.931 121.223 0.074 0.000 2.272 96 L HA 0.519 4.853 4.340 -0.011 0.000 0.284 96 L C -1.180 175.706 176.870 0.027 0.000 1.045 96 L CA -0.558 54.285 54.840 0.005 0.000 0.842 96 L CB 0.674 42.706 42.059 -0.045 0.000 1.224 96 L HN 0.530 nan 8.230 nan 0.000 0.430 97 L N 5.727 126.966 121.223 0.026 0.000 2.265 97 L HA 0.550 4.883 4.340 -0.011 0.000 0.289 97 L C -1.119 175.773 176.870 0.037 0.000 1.033 97 L CA -0.064 54.764 54.840 -0.020 0.000 0.814 97 L CB 1.076 43.121 42.059 -0.023 0.000 1.203 97 L HN 0.450 nan 8.230 nan 0.000 0.423 98 L N 6.193 127.410 121.223 -0.009 0.000 2.331 98 L HA 0.660 4.993 4.340 -0.011 0.000 0.275 98 L C -0.338 176.629 176.870 0.161 0.000 1.022 98 L CA -0.084 54.772 54.840 0.026 0.000 0.812 98 L CB 1.583 43.624 42.059 -0.030 0.000 1.257 98 L HN 0.641 nan 8.230 nan 0.000 0.435 99 F N -1.123 118.898 119.950 0.120 0.000 2.664 99 F HA 0.671 5.191 4.527 -0.012 0.000 0.329 99 F C -0.714 175.169 175.800 0.139 0.000 1.090 99 F CA -1.126 56.969 58.000 0.158 0.000 0.978 99 F CB 1.138 40.294 39.000 0.260 0.000 1.378 99 F HN 0.342 nan 8.300 nan 0.000 0.495 100 D N 1.476 122.047 120.400 0.284 0.000 2.329 100 D HA 0.281 4.914 4.640 -0.011 0.000 0.232 100 D C 0.765 177.206 176.300 0.233 0.000 1.088 100 D CA -0.278 53.796 54.000 0.124 0.000 0.835 100 D CB 1.505 42.382 40.800 0.128 0.000 1.078 100 D HN 0.744 nan 8.370 nan 0.000 0.495 101 L N 2.622 123.886 121.223 0.069 0.000 2.261 101 L HA -0.160 4.173 4.340 -0.011 0.000 0.216 101 L C 2.151 179.095 176.870 0.124 0.000 1.114 101 L CA 1.512 56.439 54.840 0.145 0.000 0.777 101 L CB -0.372 41.711 42.059 0.040 0.000 0.910 101 L HN 0.524 nan 8.230 nan 0.000 0.440 102 T N -4.541 110.071 114.554 0.095 0.000 3.107 102 T HA 0.005 4.348 4.350 -0.011 0.000 0.249 102 T C 0.754 175.513 174.700 0.098 0.000 1.096 102 T CA -0.143 62.003 62.100 0.076 0.000 1.012 102 T CB -0.135 68.763 68.868 0.049 0.000 0.977 102 T HN 0.122 nan 8.240 nan 0.000 0.527 103 N N 1.163 119.952 118.700 0.147 0.000 2.609 103 N HA 0.155 4.889 4.740 -0.011 0.000 0.268 103 N C 0.387 176.016 175.510 0.198 0.000 1.106 103 N CA -0.232 52.911 53.050 0.154 0.000 0.823 103 N CB 1.998 40.578 38.487 0.154 0.000 1.263 103 N HN 0.384 nan 8.380 nan 0.000 0.533 104 E N 1.816 122.107 120.200 0.153 0.000 2.085 104 E HA -0.263 4.080 4.350 -0.011 0.000 0.194 104 E C 1.024 177.737 176.600 0.189 0.000 0.994 104 E CA 1.383 57.883 56.400 0.168 0.000 0.801 104 E CB 0.395 30.162 29.700 0.112 0.000 0.743 104 E HN 0.506 nan 8.360 nan 0.000 0.453 105 Q N 0.617 120.502 119.800 0.142 0.000 2.096 105 Q HA -0.167 4.166 4.340 -0.011 0.000 0.204 105 Q C 2.154 178.237 176.000 0.138 0.000 0.982 105 Q CA 2.232 58.103 55.803 0.113 0.000 0.850 105 Q CB -0.431 28.363 28.738 0.093 0.000 0.901 105 Q HN 0.328 nan 8.270 nan 0.000 0.422 106 S N -0.944 114.877 115.700 0.202 0.000 2.399 106 S HA -0.160 4.303 4.470 -0.011 0.000 0.231 106 S C 1.848 176.614 174.600 0.277 0.000 1.022 106 S CA 1.051 59.413 58.200 0.270 0.000 0.983 106 S CB -0.720 62.667 63.200 0.312 0.000 0.803 106 S HN 0.488 nan 8.310 nan 0.000 0.480 107 F N 2.438 122.413 119.950 0.041 0.000 2.128 107 F HA 0.232 4.752 4.527 -0.012 0.000 0.295 107 F C 1.897 177.578 175.800 -0.200 0.000 1.100 107 F CA 0.885 58.700 58.000 -0.309 0.000 1.260 107 F CB -0.449 38.258 39.000 -0.489 0.000 1.009 107 F HN 0.137 nan 8.300 nan 0.000 0.476 108 L N 0.401 121.508 121.223 -0.193 0.000 2.079 108 L HA -0.268 4.065 4.340 -0.011 0.000 0.210 108 L C 1.855 178.594 176.870 -0.219 0.000 1.081 108 L CA 1.294 55.984 54.840 -0.249 0.000 0.752 108 L CB -0.928 41.094 42.059 -0.060 0.000 0.896 108 L HN 0.180 nan 8.230 nan 0.000 0.433 109 N N -0.442 118.198 118.700 -0.099 0.000 2.512 109 N HA -0.083 4.651 4.740 -0.011 0.000 0.183 109 N C 1.822 177.323 175.510 -0.016 0.000 1.073 109 N CA 0.594 53.602 53.050 -0.070 0.000 0.911 109 N CB -0.157 38.342 38.487 0.020 0.000 0.964 109 N HN 0.119 nan 8.380 nan 0.000 0.447 110 V N 1.339 121.229 119.914 -0.039 0.000 2.392 110 V HA -0.243 3.870 4.120 -0.011 0.000 0.249 110 V C 2.231 178.238 176.094 -0.146 0.000 1.059 110 V CA 1.531 63.821 62.300 -0.016 0.000 1.051 110 V CB -0.348 31.341 31.823 -0.222 0.000 0.658 110 V HN 0.316 nan 8.190 nan 0.000 0.455 111 R N 0.283 120.651 120.500 -0.220 0.000 2.096 111 R HA -0.128 4.205 4.340 -0.011 0.000 0.235 111 R C 2.167 178.392 176.300 -0.125 0.000 1.127 111 R CA 1.626 57.627 56.100 -0.166 0.000 0.968 111 R CB -0.455 29.815 30.300 -0.050 0.000 0.861 111 R HN 0.641 nan 8.270 nan 0.000 0.440 112 N N -0.149 118.463 118.700 -0.147 0.000 2.171 112 N HA -0.156 4.577 4.740 -0.011 0.000 0.184 112 N C 1.632 177.036 175.510 -0.177 0.000 1.021 112 N CA 1.146 54.083 53.050 -0.189 0.000 0.854 112 N CB -0.180 38.133 38.487 -0.289 0.000 0.994 112 N HN 0.320 nan 8.380 nan 0.000 0.426 113 W N 1.942 123.182 121.300 -0.099 0.000 2.338 113 W HA 0.004 4.656 4.660 -0.014 0.000 0.304 113 W C 2.192 178.583 176.519 -0.213 0.000 1.212 113 W CA 0.177 57.454 57.345 -0.113 0.000 1.264 113 W CB -0.327 29.073 29.460 -0.099 0.000 1.142 113 W HN -0.029 nan 8.180 nan 0.000 0.512 114 I N -0.653 119.891 120.570 -0.044 0.000 2.226 114 I HA -0.330 3.833 4.170 -0.011 0.000 0.245 114 I C 2.644 178.685 176.117 -0.127 0.000 1.100 114 I CA 1.452 62.634 61.300 -0.198 0.000 1.374 114 I CB -0.847 36.875 38.000 -0.463 0.000 1.057 114 I HN -0.100 nan 8.210 nan 0.000 0.413 115 S N 0.187 115.843 115.700 -0.073 0.000 2.370 115 S HA -0.228 4.235 4.470 -0.011 0.000 0.226 115 S C 2.090 176.678 174.600 -0.020 0.000 1.033 115 S CA 1.418 59.596 58.200 -0.035 0.000 1.011 115 S CB -0.109 63.074 63.200 -0.028 0.000 0.852 115 S HN 0.372 nan 8.310 nan 0.000 0.457 116 Q N 0.725 120.538 119.800 0.022 0.000 2.050 116 Q HA -0.027 4.306 4.340 -0.011 0.000 0.202 116 Q C 2.379 178.441 176.000 0.103 0.000 0.980 116 Q CA 1.229 57.135 55.803 0.171 0.000 0.840 116 Q CB -0.706 28.210 28.738 0.297 0.000 0.898 116 Q HN 0.552 nan 8.270 nan 0.000 0.424 117 L N 0.632 121.742 121.223 -0.188 0.000 2.042 117 L HA -0.245 4.088 4.340 -0.011 0.000 0.210 117 L C 2.532 179.266 176.870 -0.225 0.000 1.076 117 L CA 1.365 55.937 54.840 -0.446 0.000 0.749 117 L CB -0.489 41.145 42.059 -0.708 0.000 0.893 117 L HN 0.289 nan 8.230 nan 0.000 0.432 118 Q N -0.834 118.874 119.800 -0.153 0.000 2.226 118 Q HA -0.242 4.091 4.340 -0.011 0.000 0.204 118 Q C 2.192 178.133 176.000 -0.098 0.000 0.975 118 Q CA 1.606 57.345 55.803 -0.107 0.000 0.866 118 Q CB -0.094 28.603 28.738 -0.068 0.000 0.915 118 Q HN 0.535 nan 8.270 nan 0.000 0.440 119 M N -0.856 118.679 119.600 -0.108 0.000 2.248 119 M HA -0.111 4.362 4.480 -0.011 0.000 0.265 119 M C 1.296 177.432 176.300 -0.274 0.000 1.079 119 M CA 1.379 56.546 55.300 -0.222 0.000 1.150 119 M CB 0.331 32.739 32.600 -0.320 0.000 1.366 119 M HN 0.191 nan 8.290 nan 0.000 0.433 120 H N -0.482 118.624 119.070 0.061 0.000 2.729 120 H HA 0.374 4.924 4.556 -0.010 0.000 0.263 120 H C 0.802 176.227 175.328 0.162 0.000 0.961 120 H CA 0.481 56.616 56.048 0.144 0.000 1.217 120 H CB -0.038 29.910 29.762 0.312 0.000 1.447 120 H HN 0.380 nan 8.280 nan 0.000 0.496 121 A N 1.170 124.104 122.820 0.190 0.000 2.346 121 A HA 0.031 4.345 4.320 -0.011 0.000 0.255 121 A C 1.277 178.980 177.584 0.198 0.000 1.113 121 A CA -0.018 52.176 52.037 0.261 0.000 0.798 121 A CB -0.213 18.887 19.000 0.166 0.000 1.073 121 A HN 0.492 nan 8.150 nan 0.000 0.502 122 Y N -0.513 119.907 120.300 0.200 0.000 2.403 122 Y HA 0.204 4.747 4.550 -0.012 0.000 0.291 122 Y C 0.939 176.896 175.900 0.095 0.000 1.143 122 Y CA 0.865 59.041 58.100 0.126 0.000 1.257 122 Y CB -0.246 38.280 38.460 0.111 0.000 0.984 122 Y HN 0.469 nan 8.280 nan 0.000 0.550 123 S N -0.382 114.881 115.700 -0.728 0.000 2.570 123 S HA 0.272 4.735 4.470 -0.011 0.000 0.286 123 S C 0.279 174.708 174.600 -0.285 0.000 1.099 123 S CA -0.730 57.147 58.200 -0.538 0.000 0.913 123 S CB 1.709 64.418 63.200 -0.817 0.000 1.085 123 S HN 0.392 nan 8.310 nan 0.000 0.480 124 E N 1.276 121.375 120.200 -0.169 0.000 2.409 124 E HA 0.037 4.381 4.350 -0.011 0.000 0.198 124 E C -0.164 176.376 176.600 -0.101 0.000 1.024 124 E CA 0.489 56.822 56.400 -0.112 0.000 0.861 124 E CB 0.077 29.733 29.700 -0.073 0.000 0.788 124 E HN 0.403 nan 8.360 nan 0.000 0.521 125 N N 1.411 120.037 118.700 -0.122 0.000 2.765 125 N HA 0.159 4.892 4.740 -0.011 0.000 0.277 125 N C -2.630 172.839 175.510 -0.069 0.000 1.750 125 N CA -0.777 52.233 53.050 -0.068 0.000 0.827 125 N CB 1.377 39.846 38.487 -0.031 0.000 1.200 125 N HN 0.085 nan 8.380 nan 0.000 0.494 126 P HA 0.207 nan 4.420 nan 0.000 0.276 126 P C -0.463 176.938 177.300 0.168 0.000 1.252 126 P CA -0.170 62.971 63.100 0.068 0.000 0.802 126 P CB 1.407 33.265 31.700 0.263 0.000 1.035 127 D N 1.271 121.807 120.400 0.226 0.000 2.383 127 D HA 0.264 4.897 4.640 -0.011 0.000 0.252 127 D C 0.226 176.628 176.300 0.171 0.000 1.166 127 D CA 0.652 54.743 54.000 0.151 0.000 0.879 127 D CB 0.491 41.352 40.800 0.102 0.000 1.164 127 D HN 0.258 nan 8.370 nan 0.000 0.462 128 I N 1.443 122.084 120.570 0.118 0.000 2.647 128 I HA 0.262 4.425 4.170 -0.011 0.000 0.295 128 I C -0.505 175.658 176.117 0.077 0.000 1.078 128 I CA -1.022 60.344 61.300 0.110 0.000 1.048 128 I CB 2.506 40.552 38.000 0.076 0.000 1.239 128 I HN -0.079 nan 8.210 nan 0.000 0.421 129 V N 5.839 125.791 119.914 0.064 0.000 2.487 129 V HA 0.379 4.492 4.120 -0.011 0.000 0.298 129 V C -0.491 175.692 176.094 0.149 0.000 1.028 129 V CA -0.678 61.693 62.300 0.118 0.000 0.860 129 V CB 2.014 33.895 31.823 0.095 0.000 0.991 129 V HN 0.412 nan 8.190 nan 0.000 0.427 130 L N 5.799 127.161 121.223 0.232 0.000 2.276 130 L HA 0.573 4.906 4.340 -0.011 0.000 0.286 130 L C -0.404 176.680 176.870 0.357 0.000 1.061 130 L CA 0.415 55.438 54.840 0.305 0.000 0.807 130 L CB 0.793 43.081 42.059 0.382 0.000 1.177 130 L HN 0.775 nan 8.230 nan 0.000 0.429 131 C N 4.117 123.550 119.300 0.221 0.000 2.301 131 C HA 0.663 5.116 4.460 -0.011 0.000 0.323 131 C C 0.776 175.647 174.990 -0.199 0.000 1.265 131 C CA -0.979 58.069 59.018 0.050 0.000 1.503 131 C CB 0.521 28.247 27.740 -0.024 0.000 2.195 131 C HN 0.988 nan 8.230 nan 0.000 0.477 132 G N 3.214 111.826 108.800 -0.314 0.000 2.530 132 G HA2 0.315 4.268 3.960 -0.011 0.000 0.313 132 G HA3 0.315 4.268 3.960 -0.011 0.000 0.313 132 G C -0.265 174.361 174.900 -0.456 0.000 0.971 132 G CA 0.072 44.640 45.100 -0.887 0.000 1.237 132 G HN 0.738 nan 8.290 nan 0.000 0.446 133 N N 1.258 119.708 118.700 -0.416 0.000 2.434 133 N HA 0.278 5.011 4.740 -0.011 0.000 0.266 133 N C 0.612 176.034 175.510 -0.146 0.000 1.223 133 N CA -0.434 52.491 53.050 -0.208 0.000 0.972 133 N CB 0.451 38.852 38.487 -0.144 0.000 1.207 133 N HN 0.505 nan 8.380 nan 0.000 0.525 134 K N -0.997 119.336 120.400 -0.110 0.000 3.218 134 K HA -0.158 4.155 4.320 -0.011 0.000 0.276 134 K C 0.466 177.021 176.600 -0.075 0.000 1.173 134 K CA 0.730 56.965 56.287 -0.086 0.000 0.812 134 K CB -2.375 30.095 32.500 -0.050 0.000 1.275 134 K HN 0.647 nan 8.250 nan 0.000 0.504 135 S N 0.322 115.969 115.700 -0.087 0.000 2.469 135 S HA -0.169 4.294 4.470 -0.011 0.000 0.238 135 S C 1.477 176.041 174.600 -0.059 0.000 0.998 135 S CA 1.315 59.476 58.200 -0.065 0.000 0.957 135 S CB -0.135 63.024 63.200 -0.069 0.000 0.764 135 S HN 0.512 nan 8.310 nan 0.000 0.514 136 D N 1.563 121.915 120.400 -0.080 0.000 2.312 136 D HA -0.076 4.558 4.640 -0.011 0.000 0.211 136 D C 0.861 177.131 176.300 -0.051 0.000 0.964 136 D CA 0.399 54.354 54.000 -0.076 0.000 0.877 136 D CB -0.324 40.407 40.800 -0.116 0.000 0.924 136 D HN 0.458 nan 8.370 nan 0.000 0.515 137 L N 1.517 122.715 121.223 -0.041 0.000 2.648 137 L HA 0.144 4.478 4.340 -0.011 0.000 0.238 137 L C 1.545 178.410 176.870 -0.009 0.000 1.316 137 L CA -0.366 54.462 54.840 -0.019 0.000 1.241 137 L CB 0.471 42.524 42.059 -0.011 0.000 1.499 137 L HN -0.201 nan 8.230 nan 0.000 0.411 138 E N 0.756 120.949 120.200 -0.011 0.000 2.106 138 E HA -0.181 4.162 4.350 -0.011 0.000 0.192 138 E C 1.049 177.650 176.600 0.002 0.000 0.984 138 E CA 1.124 57.521 56.400 -0.004 0.000 0.806 138 E CB 0.326 30.022 29.700 -0.007 0.000 0.750 138 E HN 0.573 nan 8.360 nan 0.000 0.458 139 D N 0.330 120.732 120.400 0.003 0.000 2.263 139 D HA -0.113 4.520 4.640 -0.011 0.000 0.208 139 D C 1.256 177.563 176.300 0.012 0.000 0.971 139 D CA 0.778 54.782 54.000 0.007 0.000 0.867 139 D CB -0.012 40.792 40.800 0.008 0.000 0.929 139 D HN 0.276 nan 8.370 nan 0.000 0.492 140 Q N -0.362 119.447 119.800 0.014 0.000 2.282 140 Q HA 0.106 4.439 4.340 -0.011 0.000 0.206 140 Q C 0.447 176.462 176.000 0.025 0.000 0.878 140 Q CA -0.333 55.483 55.803 0.021 0.000 0.944 140 Q CB 0.985 29.738 28.738 0.024 0.000 1.100 140 Q HN 0.110 nan 8.270 nan 0.000 0.509 141 R N 0.667 121.179 120.500 0.020 0.000 2.538 141 R HA 0.085 4.418 4.340 -0.011 0.000 0.282 141 R C 0.159 176.474 176.300 0.025 0.000 1.009 141 R CA 0.616 56.731 56.100 0.025 0.000 1.063 141 R CB 0.502 30.813 30.300 0.018 0.000 0.945 141 R HN 0.150 nan 8.270 nan 0.000 0.414 142 A N 4.638 127.478 122.820 0.035 0.000 2.390 142 A HA 0.209 4.522 4.320 -0.011 0.000 0.225 142 A C -0.330 177.252 177.584 -0.004 0.000 1.232 142 A CA -0.184 51.870 52.037 0.027 0.000 0.964 142 A CB 0.812 19.842 19.000 0.051 0.000 1.064 142 A HN 0.406 nan 8.150 nan 0.000 0.525 143 V N 2.133 122.032 119.914 -0.025 0.000 2.357 143 V HA 0.218 4.331 4.120 -0.011 0.000 0.284 143 V C -0.339 175.669 176.094 -0.143 0.000 1.018 143 V CA -0.865 61.336 62.300 -0.164 0.000 0.841 143 V CB 1.287 32.970 31.823 -0.233 0.000 0.991 143 V HN 0.354 nan 8.190 nan 0.000 0.437 144 K N 3.249 123.551 120.400 -0.164 0.000 2.412 144 K HA 0.096 4.409 4.320 -0.011 0.000 0.281 144 K C 1.215 177.751 176.600 -0.107 0.000 1.027 144 K CA -0.055 56.173 56.287 -0.098 0.000 0.989 144 K CB 1.151 33.606 32.500 -0.074 0.000 0.935 144 K HN 0.744 nan 8.250 nan 0.000 0.475 145 E N 2.744 122.931 120.200 -0.022 0.000 2.097 145 E HA -0.275 4.068 4.350 -0.011 0.000 0.196 145 E C 0.747 177.348 176.600 0.002 0.000 1.000 145 E CA 1.777 58.201 56.400 0.041 0.000 0.804 145 E CB 0.296 30.043 29.700 0.077 0.000 0.740 145 E HN 0.545 nan 8.360 nan 0.000 0.454 146 E N 0.749 120.937 120.200 -0.018 0.000 2.110 146 E HA -0.187 4.156 4.350 -0.011 0.000 0.193 146 E C 1.921 178.494 176.600 -0.044 0.000 0.988 146 E CA 1.386 57.775 56.400 -0.019 0.000 0.804 146 E CB -0.166 29.526 29.700 -0.013 0.000 0.745 146 E HN 0.379 nan 8.360 nan 0.000 0.458 147 E N 0.644 120.797 120.200 -0.079 0.000 2.077 147 E HA -0.179 4.164 4.350 -0.011 0.000 0.193 147 E C 2.129 178.710 176.600 -0.031 0.000 0.989 147 E CA 1.060 57.427 56.400 -0.055 0.000 0.800 147 E CB -0.203 29.419 29.700 -0.130 0.000 0.746 147 E HN 0.323 nan 8.360 nan 0.000 0.452 148 A N 1.482 124.153 122.820 -0.248 0.000 1.873 148 A HA -0.161 4.152 4.320 -0.011 0.000 0.215 148 A C 2.073 179.413 177.584 -0.406 0.000 1.186 148 A CA 1.104 52.942 52.037 -0.332 0.000 0.616 148 A CB -0.350 18.321 19.000 -0.549 0.000 0.823 148 A HN 0.056 nan 8.150 nan 0.000 0.442 149 R N -0.597 119.737 120.500 -0.278 0.000 2.091 149 R HA -0.171 4.162 4.340 -0.011 0.000 0.238 149 R C 2.308 178.575 176.300 -0.054 0.000 1.136 149 R CA 1.547 57.579 56.100 -0.113 0.000 0.959 149 R CB -0.329 29.981 30.300 0.015 0.000 0.856 149 R HN 0.797 nan 8.270 nan 0.000 0.437 150 E N 1.125 121.305 120.200 -0.033 0.000 2.031 150 E HA -0.215 4.128 4.350 -0.011 0.000 0.193 150 E C 2.109 178.714 176.600 0.009 0.000 0.994 150 E CA 1.046 57.442 56.400 -0.007 0.000 0.800 150 E CB -0.111 29.591 29.700 0.003 0.000 0.752 150 E HN 0.251 nan 8.360 nan 0.000 0.447 151 L N 0.603 121.853 121.223 0.045 0.000 2.013 151 L HA -0.236 4.098 4.340 -0.011 0.000 0.212 151 L C 2.513 179.476 176.870 0.155 0.000 1.073 151 L CA 1.940 56.840 54.840 0.099 0.000 0.753 151 L CB -0.418 41.692 42.059 0.085 0.000 0.890 151 L HN 0.237 nan 8.230 nan 0.000 0.432 152 A N -0.412 122.446 122.820 0.064 0.000 1.883 152 A HA -0.332 3.982 4.320 -0.011 0.000 0.217 152 A C 2.215 179.859 177.584 0.100 0.000 1.186 152 A CA 2.118 54.212 52.037 0.094 0.000 0.624 152 A CB -0.804 18.226 19.000 0.051 0.000 0.822 152 A HN 0.672 nan 8.150 nan 0.000 0.444 153 E N -0.486 119.742 120.200 0.046 0.000 2.077 153 E HA -0.222 4.122 4.350 -0.011 0.000 0.193 153 E C 1.785 178.383 176.600 -0.003 0.000 0.989 153 E CA 1.307 57.721 56.400 0.022 0.000 0.800 153 E CB -0.014 29.688 29.700 0.003 0.000 0.746 153 E HN 0.323 nan 8.360 nan 0.000 0.452 154 K N -0.029 120.346 120.400 -0.042 0.000 2.103 154 K HA -0.170 4.143 4.320 -0.011 0.000 0.207 154 K C 1.810 178.269 176.600 -0.234 0.000 1.048 154 K CA 1.327 57.516 56.287 -0.165 0.000 0.930 154 K CB -0.547 31.795 32.500 -0.263 0.000 0.716 154 K HN 0.371 nan 8.250 nan 0.000 0.444 155 Y N -0.083 120.202 120.300 -0.026 0.000 2.523 155 Y HA 0.157 4.701 4.550 -0.010 0.000 0.279 155 Y C 1.270 177.166 175.900 -0.008 0.000 1.139 155 Y CA 0.551 58.638 58.100 -0.022 0.000 1.296 155 Y CB 0.183 38.629 38.460 -0.024 0.000 1.045 155 Y HN 0.294 nan 8.280 nan 0.000 0.538 156 G N 1.651 110.520 108.800 0.116 0.000 2.198 156 G HA2 -0.271 3.682 3.960 -0.011 0.000 0.257 156 G HA3 -0.271 3.682 3.960 -0.011 0.000 0.257 156 G C 0.011 174.965 174.900 0.091 0.000 1.042 156 G CA 0.364 45.511 45.100 0.078 0.000 0.791 156 G HN 0.478 nan 8.290 nan 0.000 0.502 157 I N -2.672 117.965 120.570 0.112 0.000 2.569 157 I HA 0.754 4.917 4.170 -0.011 0.000 0.296 157 I C -2.384 173.797 176.117 0.107 0.000 1.028 157 I CA -3.265 58.100 61.300 0.108 0.000 1.082 157 I CB 2.115 40.182 38.000 0.111 0.000 1.264 157 I HN -0.141 nan 8.210 nan 0.000 0.429 158 P HA 0.136 nan 4.420 nan 0.000 0.269 158 P C -1.623 175.742 177.300 0.110 0.000 1.215 158 P CA 0.318 63.448 63.100 0.049 0.000 0.780 158 P CB 0.206 31.953 31.700 0.078 0.000 0.898 159 Y N 2.202 122.367 120.300 -0.225 0.000 2.406 159 Y HA 0.614 5.156 4.550 -0.012 0.000 0.340 159 Y C -1.775 173.881 175.900 -0.406 0.000 0.975 159 Y CA -1.321 56.702 58.100 -0.128 0.000 1.056 159 Y CB 0.961 39.410 38.460 -0.017 0.000 1.210 159 Y HN 0.195 nan 8.280 nan 0.000 0.448 160 F N 3.567 123.230 119.950 -0.479 0.000 2.540 160 F HA 0.458 4.978 4.527 -0.011 0.000 0.317 160 F C -0.280 175.094 175.800 -0.709 0.000 1.104 160 F CA -0.942 56.749 58.000 -0.516 0.000 0.913 160 F CB 1.995 40.866 39.000 -0.215 0.000 1.170 160 F HN 0.379 nan 8.300 nan 0.000 0.450 161 E N 1.859 121.816 120.200 -0.406 0.000 2.167 161 E HA 0.385 4.728 4.350 -0.011 0.000 0.284 161 E C -0.459 176.074 176.600 -0.112 0.000 1.016 161 E CA -0.467 55.775 56.400 -0.263 0.000 0.817 161 E CB 1.457 31.046 29.700 -0.184 0.000 1.080 161 E HN 0.652 nan 8.360 nan 0.000 0.397 162 T N -0.497 113.985 114.554 -0.120 0.000 2.924 162 T HA 0.518 4.862 4.350 -0.011 0.000 0.291 162 T C -0.258 174.376 174.700 -0.110 0.000 1.045 162 T CA -0.936 61.105 62.100 -0.097 0.000 1.015 162 T CB 1.877 70.684 68.868 -0.101 0.000 1.103 162 T HN 0.200 nan 8.240 nan 0.000 0.496 163 S N -0.133 115.498 115.700 -0.114 0.000 2.756 163 S HA 0.584 5.047 4.470 -0.011 0.000 0.303 163 S C 1.071 175.570 174.600 -0.169 0.000 1.135 163 S CA -0.245 57.865 58.200 -0.150 0.000 1.066 163 S CB 0.651 63.754 63.200 -0.162 0.000 1.008 163 S HN 1.099 nan 8.310 nan 0.000 0.482 164 A N 4.452 127.173 122.820 -0.166 0.000 2.067 164 A HA 0.253 4.566 4.320 -0.011 0.000 0.219 164 A C 2.139 179.511 177.584 -0.355 0.000 1.158 164 A CA 1.584 53.549 52.037 -0.120 0.000 0.661 164 A CB -0.808 18.226 19.000 0.056 0.000 0.801 164 A HN 1.122 nan 8.150 nan 0.000 0.452 165 A N 1.580 123.948 122.820 -0.754 0.000 1.841 165 A HA -0.156 4.157 4.320 -0.011 0.000 0.214 165 A C 1.733 179.026 177.584 -0.486 0.000 1.195 165 A CA 1.840 53.161 52.037 -1.193 0.000 0.611 165 A CB -0.534 17.844 19.000 -1.036 0.000 0.835 165 A HN 0.721 nan 8.150 nan 0.000 0.443 166 N N -2.497 116.019 118.700 -0.307 0.000 2.254 166 N HA 0.317 5.050 4.740 -0.011 0.000 0.190 166 N C 0.935 176.365 175.510 -0.133 0.000 1.107 166 N CA 1.239 54.183 53.050 -0.176 0.000 0.869 166 N CB 0.328 38.732 38.487 -0.139 0.000 0.983 166 N HN 0.874 nan 8.380 nan 0.000 0.487 167 G N -0.843 107.873 108.800 -0.140 0.000 2.175 167 G HA2 -0.277 3.677 3.960 -0.011 0.000 0.244 167 G HA3 -0.277 3.677 3.960 -0.011 0.000 0.244 167 G C -0.000 174.838 174.900 -0.104 0.000 0.982 167 G CA 0.268 45.303 45.100 -0.108 0.000 0.641 167 G HN 0.423 nan 8.290 nan 0.000 0.527 168 T N 2.002 116.498 114.554 -0.096 0.000 2.822 168 T HA 0.286 4.629 4.350 -0.011 0.000 0.288 168 T C 1.172 175.834 174.700 -0.063 0.000 0.991 168 T CA 0.994 63.053 62.100 -0.069 0.000 1.176 168 T CB 0.235 69.072 68.868 -0.053 0.000 0.951 168 T HN 0.600 nan 8.240 nan 0.000 0.526 169 N N 0.819 119.491 118.700 -0.046 0.000 2.815 169 N HA -0.175 4.558 4.740 -0.011 0.000 0.247 169 N C 0.957 176.359 175.510 -0.179 0.000 1.030 169 N CA 0.611 53.645 53.050 -0.025 0.000 0.881 169 N CB -0.904 37.637 38.487 0.090 0.000 1.134 169 N HN 0.515 nan 8.380 nan 0.000 0.582 170 I N 0.367 120.843 120.570 -0.157 0.000 2.113 170 I HA -0.155 4.008 4.170 -0.011 0.000 0.238 170 I C 2.225 178.251 176.117 -0.152 0.000 1.070 170 I CA 1.330 62.551 61.300 -0.131 0.000 1.332 170 I CB -1.128 36.847 38.000 -0.041 0.000 1.044 170 I HN 0.078 nan 8.210 nan 0.000 0.402 171 S N -0.392 115.249 115.700 -0.099 0.000 2.368 171 S HA -0.215 4.248 4.470 -0.011 0.000 0.225 171 S C 1.889 176.390 174.600 -0.164 0.000 1.030 171 S CA 1.257 59.441 58.200 -0.027 0.000 0.999 171 S CB -0.557 62.616 63.200 -0.044 0.000 0.844 171 S HN 0.512 nan 8.310 nan 0.000 0.459 172 H N 0.978 119.909 119.070 -0.231 0.000 2.319 172 H HA -0.097 4.452 4.556 -0.011 0.000 0.297 172 H C 2.439 177.302 175.328 -0.775 0.000 1.097 172 H CA 1.196 57.009 56.048 -0.391 0.000 1.285 172 H CB -0.193 29.347 29.762 -0.370 0.000 1.368 172 H HN 0.444 nan 8.280 nan 0.000 0.495 173 A N 0.817 123.104 122.820 -0.890 0.000 1.877 173 A HA -0.134 4.180 4.320 -0.011 0.000 0.216 173 A C 2.382 179.688 177.584 -0.464 0.000 1.186 173 A CA 1.482 52.937 52.037 -0.971 0.000 0.620 173 A CB -0.571 18.069 19.000 -0.601 0.000 0.822 173 A HN 0.336 nan 8.150 nan 0.000 0.443 174 I N -0.724 119.600 120.570 -0.411 0.000 2.353 174 I HA -0.196 3.967 4.170 -0.011 0.000 0.248 174 I C 2.392 178.368 176.117 -0.234 0.000 1.119 174 I CA 1.292 62.345 61.300 -0.411 0.000 1.417 174 I CB -0.417 37.130 38.000 -0.754 0.000 1.078 174 I HN 0.409 nan 8.210 nan 0.000 0.421 175 E N 0.391 120.512 120.200 -0.132 0.000 2.150 175 E HA -0.261 4.083 4.350 -0.011 0.000 0.193 175 E C 2.042 178.664 176.600 0.036 0.000 0.985 175 E CA 1.210 57.626 56.400 0.027 0.000 0.814 175 E CB -0.102 29.647 29.700 0.082 0.000 0.752 175 E HN 0.309 nan 8.360 nan 0.000 0.466 176 M N 0.796 120.380 119.600 -0.028 0.000 2.086 176 M HA -0.142 4.331 4.480 -0.011 0.000 0.261 176 M C 2.026 178.323 176.300 -0.005 0.000 1.067 176 M CA 1.262 56.591 55.300 0.048 0.000 1.116 176 M CB -0.243 32.453 32.600 0.160 0.000 1.348 176 M HN 0.163 nan 8.290 nan 0.000 0.407 177 L N -0.026 121.115 121.223 -0.136 0.000 2.042 177 L HA -0.135 4.198 4.340 -0.011 0.000 0.210 177 L C 2.185 178.913 176.870 -0.235 0.000 1.076 177 L CA 1.736 56.398 54.840 -0.295 0.000 0.749 177 L CB -1.216 40.451 42.059 -0.654 0.000 0.893 177 L HN 0.496 nan 8.230 nan 0.000 0.432 178 L N -0.354 120.828 121.223 -0.068 0.000 2.017 178 L HA -0.221 4.112 4.340 -0.011 0.000 0.208 178 L C 2.183 179.050 176.870 -0.005 0.000 1.073 178 L CA 2.222 57.150 54.840 0.147 0.000 0.745 178 L CB -1.036 41.155 42.059 0.220 0.000 0.894 178 L HN 0.439 nan 8.230 nan 0.000 0.432 179 D N -0.917 119.534 120.400 0.086 0.000 2.133 179 D HA -0.236 4.397 4.640 -0.011 0.000 0.195 179 D C 2.244 178.574 176.300 0.050 0.000 0.997 179 D CA 1.687 55.776 54.000 0.148 0.000 0.840 179 D CB -0.147 40.781 40.800 0.212 0.000 0.947 179 D HN 0.417 nan 8.370 nan 0.000 0.452 180 L N -0.329 120.913 121.223 0.031 0.000 2.012 180 L HA -0.181 4.153 4.340 -0.011 0.000 0.210 180 L C 2.418 179.294 176.870 0.010 0.000 1.073 180 L CA 0.680 55.535 54.840 0.026 0.000 0.748 180 L CB -0.365 41.707 42.059 0.021 0.000 0.891 180 L HN 0.135 nan 8.230 nan 0.000 0.431 181 I N -1.021 119.545 120.570 -0.007 0.000 2.179 181 I HA -0.287 3.876 4.170 -0.011 0.000 0.242 181 I C 2.489 178.551 176.117 -0.091 0.000 1.088 181 I CA 1.387 62.683 61.300 -0.008 0.000 1.357 181 I CB -0.308 37.734 38.000 0.071 0.000 1.051 181 I HN 0.192 nan 8.210 nan 0.000 0.409 182 M N -0.146 119.332 119.600 -0.202 0.000 2.117 182 M HA -0.201 4.272 4.480 -0.011 0.000 0.262 182 M C 2.246 178.465 176.300 -0.135 0.000 1.065 182 M CA 1.703 56.810 55.300 -0.321 0.000 1.114 182 M CB -1.197 30.954 32.600 -0.749 0.000 1.361 182 M HN 0.173 nan 8.290 nan 0.000 0.408 183 K N -0.466 119.908 120.400 -0.043 0.000 2.097 183 K HA -0.140 4.173 4.320 -0.011 0.000 0.205 183 K C 2.190 178.798 176.600 0.014 0.000 1.050 183 K CA 1.072 57.369 56.287 0.017 0.000 0.938 183 K CB -0.162 32.367 32.500 0.049 0.000 0.718 183 K HN 0.229 nan 8.250 nan 0.000 0.442 184 R N 1.146 121.654 120.500 0.013 0.000 2.073 184 R HA -0.137 4.196 4.340 -0.011 0.000 0.234 184 R C 2.367 178.678 176.300 0.018 0.000 1.134 184 R CA 1.687 57.807 56.100 0.033 0.000 0.952 184 R CB -0.197 30.138 30.300 0.059 0.000 0.850 184 R HN 0.192 nan 8.270 nan 0.000 0.433 185 M N 0.710 120.299 119.600 -0.018 0.000 2.080 185 M HA -0.200 4.274 4.480 -0.011 0.000 0.260 185 M C 1.124 177.423 176.300 -0.002 0.000 1.068 185 M CA 1.973 57.259 55.300 -0.024 0.000 1.109 185 M CB -0.030 32.518 32.600 -0.086 0.000 1.342 185 M HN 0.203 nan 8.290 nan 0.000 0.405 186 E N 0.116 120.310 120.200 -0.009 0.000 2.481 186 E HA 0.008 4.351 4.350 -0.011 0.000 0.195 186 E C -0.144 176.474 176.600 0.030 0.000 1.047 186 E CA -0.161 56.250 56.400 0.017 0.000 0.867 186 E CB 0.218 29.930 29.700 0.021 0.000 0.858 186 E HN 0.374 nan 8.360 nan 0.000 0.513 187 R N 0.000 120.517 120.500 0.029 0.000 2.786 187 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 187 R CA 0.000 56.121 56.100 0.035 0.000 0.921 187 R CB 0.000 30.321 30.300 0.035 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535