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 2ein_1_C DATA FIRST_RESID 3 DATA SEQUENCE HQTHAYHMVN PSPWPLTGAL SALLMTSGLT MWFHFNSMTL LMIGLTTNML DATA SEQUENCE TMYQWWRDVI RESTFQGHHT PAVQKGLRYG MILFIISEVL FFTGFFWAFY DATA SEQUENCE HSSLAPTPEL GGCWPPTGIH PLNPLEVPLL NTSVLLASGV SITWAHHSLM DATA SEQUENCE EGDRKHMLQA LFITITLGVY FTLLQASEYY EAPFTISDGV YGSTFFVATG DATA SEQUENCE FHGLHVIIGS TFLIVCFFRQ LKFHFTSNHH FGFEAAAWYW HFVDVVWLFL DATA SEQUENCE YVSIYWWGS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.296 175.328 -0.053 0.000 0.993 3 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 3 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 4 Q N 1.238 120.986 119.800 -0.087 0.000 2.235 4 Q HA 0.408 4.748 4.340 -0.000 0.000 0.256 4 Q C 0.130 175.971 176.000 -0.265 0.000 0.951 4 Q CA -0.214 55.442 55.803 -0.245 0.000 0.890 4 Q CB 1.869 30.379 28.738 -0.380 0.000 1.279 4 Q HN 0.158 nan 8.270 nan 0.000 0.444 5 T N -1.237 113.157 114.554 -0.266 0.000 3.266 5 T HA 0.257 4.607 4.350 -0.000 0.000 0.278 5 T C -0.673 173.978 174.700 -0.082 0.000 1.010 5 T CA -0.321 61.689 62.100 -0.150 0.000 0.909 5 T CB -0.516 68.302 68.868 -0.084 0.000 1.122 5 T HN 0.813 nan 8.240 nan 0.000 0.536 6 H N -1.875 117.199 119.070 0.007 0.000 2.797 6 H HA 0.831 5.387 4.556 -0.000 0.000 0.372 6 H C 0.873 176.142 175.328 -0.098 0.000 1.168 6 H CA -0.936 55.102 56.048 -0.017 0.000 1.163 6 H CB 1.292 31.118 29.762 0.107 0.000 1.778 6 H HN -0.032 nan 8.280 nan 0.000 0.551 7 A N 0.979 123.746 122.820 -0.088 0.000 2.206 7 A HA 0.080 4.400 4.320 -0.000 0.000 0.211 7 A C -0.203 177.297 177.584 -0.139 0.000 1.158 7 A CA 0.033 51.958 52.037 -0.187 0.000 0.761 7 A CB -0.966 17.857 19.000 -0.296 0.000 0.801 7 A HN 0.538 nan 8.150 nan 0.000 0.473 8 Y N -0.479 120.031 120.300 0.350 0.000 2.335 8 Y HA 0.216 4.766 4.550 -0.000 0.000 0.348 8 Y C 0.902 177.014 175.900 0.352 0.000 1.280 8 Y CA -0.166 58.074 58.100 0.232 0.000 1.504 8 Y CB 0.107 38.548 38.460 -0.032 0.000 1.366 8 Y HN 0.338 nan 8.280 nan 0.000 0.621 9 H N 2.703 121.983 119.070 0.351 0.000 2.541 9 H HA 0.332 4.888 4.556 -0.000 0.000 0.316 9 H C -1.020 174.406 175.328 0.164 0.000 1.043 9 H CA -1.045 55.152 56.048 0.248 0.000 1.232 9 H CB 0.465 30.354 29.762 0.211 0.000 1.406 9 H HN 0.398 nan 8.280 nan 0.000 0.469 10 M N 6.278 126.104 119.600 0.377 0.000 2.069 10 M HA 0.139 4.619 4.480 -0.000 0.000 0.349 10 M C -0.529 175.747 176.300 -0.039 0.000 1.194 10 M CA -0.715 54.661 55.300 0.126 0.000 1.081 10 M CB 0.956 33.665 32.600 0.181 0.000 1.500 10 M HN 0.286 nan 8.290 nan 0.000 0.438 11 V N 4.404 124.151 119.914 -0.278 0.000 2.530 11 V HA 0.135 4.255 4.120 -0.000 0.000 0.282 11 V C 0.798 176.787 176.094 -0.176 0.000 1.048 11 V CA -0.717 61.373 62.300 -0.349 0.000 0.997 11 V CB 0.288 31.863 31.823 -0.413 0.000 0.987 11 V HN 0.756 nan 8.190 nan 0.000 0.477 12 N N 4.929 123.547 118.700 -0.136 0.000 2.454 12 N HA 0.146 4.886 4.740 -0.000 0.000 0.260 12 N C -2.441 172.969 175.510 -0.167 0.000 1.218 12 N CA -1.031 51.952 53.050 -0.111 0.000 0.904 12 N CB 0.250 38.684 38.487 -0.088 0.000 1.065 12 N HN 0.519 nan 8.380 nan 0.000 0.462 13 P HA -0.085 nan 4.420 nan 0.000 0.263 13 P C -0.762 176.371 177.300 -0.278 0.000 1.168 13 P CA 0.637 63.620 63.100 -0.194 0.000 0.759 13 P CB 0.597 32.207 31.700 -0.151 0.000 0.782 14 S N 2.633 118.116 115.700 -0.361 0.000 2.548 14 S HA 0.593 5.063 4.470 -0.000 0.000 0.286 14 S C -1.900 172.342 174.600 -0.596 0.000 1.098 14 S CA -1.410 56.451 58.200 -0.565 0.000 0.930 14 S CB 1.156 63.974 63.200 -0.637 0.000 1.070 14 S HN 0.304 nan 8.310 nan 0.000 0.480 15 P HA 0.186 nan 4.420 nan 0.000 0.252 15 P C 0.774 177.859 177.300 -0.359 0.000 1.218 15 P CA 0.102 62.842 63.100 -0.600 0.000 0.807 15 P CB 0.014 31.312 31.700 -0.670 0.000 1.072 16 W N 1.304 122.477 121.300 -0.212 0.000 2.338 16 W HA -0.077 4.583 4.660 -0.000 0.000 0.304 16 W C -0.561 175.924 176.519 -0.056 0.000 1.212 16 W CA 0.184 57.439 57.345 -0.150 0.000 1.264 16 W CB -2.353 26.947 29.460 -0.267 0.000 1.142 16 W HN 0.112 nan 8.180 nan 0.000 0.512 17 P HA -0.229 nan 4.420 nan 0.000 0.216 17 P C 1.755 179.133 177.300 0.131 0.000 1.153 17 P CA 1.506 64.673 63.100 0.113 0.000 0.858 17 P CB -0.214 31.443 31.700 -0.072 0.000 0.789 18 L N -0.568 120.686 121.223 0.051 0.000 2.007 18 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 18 L C 2.348 179.276 176.870 0.096 0.000 1.073 18 L CA 2.561 57.430 54.840 0.048 0.000 0.744 18 L CB -1.766 40.290 42.059 -0.006 0.000 0.898 18 L HN 0.045 nan 8.230 nan 0.000 0.435 19 T N -3.240 111.401 114.554 0.145 0.000 2.737 19 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 19 T C 1.910 176.700 174.700 0.149 0.000 1.040 19 T CA 1.177 63.381 62.100 0.174 0.000 1.142 19 T CB -1.524 67.523 68.868 0.299 0.000 0.861 19 T HN 0.433 nan 8.240 nan 0.000 0.456 20 G N 1.329 110.243 108.800 0.191 0.000 2.414 20 G HA2 0.113 4.073 3.960 -0.000 0.000 0.215 20 G HA3 0.113 4.073 3.960 -0.000 0.000 0.215 20 G C 1.980 176.934 174.900 0.090 0.000 1.188 20 G CA 0.833 46.016 45.100 0.137 0.000 0.783 20 G HN 0.752 nan 8.290 nan 0.000 0.537 21 A N 0.444 123.325 122.820 0.102 0.000 1.940 21 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 21 A C 2.430 180.047 177.584 0.056 0.000 1.176 21 A CA 1.268 53.348 52.037 0.072 0.000 0.631 21 A CB -0.364 18.677 19.000 0.068 0.000 0.814 21 A HN 0.363 nan 8.150 nan 0.000 0.446 22 L N 0.188 121.446 121.223 0.058 0.000 2.109 22 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 22 L C 2.996 179.889 176.870 0.040 0.000 1.086 22 L CA 1.459 56.327 54.840 0.046 0.000 0.760 22 L CB -0.484 41.603 42.059 0.046 0.000 0.910 22 L HN 0.621 nan 8.230 nan 0.000 0.437 23 S N 0.118 115.844 115.700 0.042 0.000 2.423 23 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 23 S C 2.127 176.741 174.600 0.023 0.000 1.014 23 S CA 0.769 58.985 58.200 0.027 0.000 0.965 23 S CB -0.277 62.934 63.200 0.019 0.000 0.785 23 S HN 0.336 nan 8.310 nan 0.000 0.495 24 A N 2.251 125.089 122.820 0.030 0.000 1.858 24 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 24 A C 2.245 179.851 177.584 0.038 0.000 1.190 24 A CA 1.533 53.591 52.037 0.034 0.000 0.617 24 A CB -1.060 17.964 19.000 0.040 0.000 0.827 24 A HN 0.567 nan 8.150 nan 0.000 0.443 25 L N -0.051 121.194 121.223 0.038 0.000 2.043 25 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 25 L C 2.259 179.147 176.870 0.032 0.000 1.075 25 L CA 1.778 56.641 54.840 0.037 0.000 0.752 25 L CB -0.344 41.735 42.059 0.034 0.000 0.891 25 L HN 0.411 nan 8.230 nan 0.000 0.432 26 L N -1.473 119.764 121.223 0.024 0.000 2.083 26 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 26 L C 2.574 179.449 176.870 0.009 0.000 1.083 26 L CA 1.754 56.603 54.840 0.015 0.000 0.752 26 L CB -0.528 41.536 42.059 0.008 0.000 0.899 26 L HN 0.399 nan 8.230 nan 0.000 0.433 27 M N -0.451 119.154 119.600 0.009 0.000 2.099 27 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 27 M C 2.461 178.769 176.300 0.013 0.000 1.067 27 M CA 2.323 57.623 55.300 -0.001 0.000 1.124 27 M CB -0.655 31.948 32.600 0.005 0.000 1.353 27 M HN 0.390 nan 8.290 nan 0.000 0.410 28 T N -2.043 112.535 114.554 0.040 0.000 2.720 28 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 28 T C 1.952 176.692 174.700 0.067 0.000 1.037 28 T CA 1.854 63.992 62.100 0.063 0.000 1.144 28 T CB -0.618 68.298 68.868 0.080 0.000 0.864 28 T HN 0.213 nan 8.240 nan 0.000 0.444 29 S N 1.410 117.145 115.700 0.058 0.000 2.348 29 S HA 0.061 4.531 4.470 -0.000 0.000 0.221 29 S C 2.502 177.142 174.600 0.067 0.000 1.033 29 S CA 1.164 59.404 58.200 0.066 0.000 1.010 29 S CB -1.201 62.024 63.200 0.042 0.000 0.891 29 S HN 0.772 nan 8.310 nan 0.000 0.442 30 G N 1.412 110.230 108.800 0.030 0.000 2.469 30 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 30 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 30 G C 1.351 176.259 174.900 0.013 0.000 1.136 30 G CA 0.750 45.856 45.100 0.009 0.000 0.759 30 G HN 0.421 nan 8.290 nan 0.000 0.562 31 L N -0.072 121.135 121.223 -0.027 0.000 2.023 31 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 31 L C 3.229 180.037 176.870 -0.104 0.000 1.073 31 L CA 1.578 56.327 54.840 -0.152 0.000 0.745 31 L CB -0.765 41.168 42.059 -0.210 0.000 0.900 31 L HN 0.179 nan 8.230 nan 0.000 0.435 32 T N -0.392 114.225 114.554 0.105 0.000 2.699 32 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 32 T C 1.820 176.795 174.700 0.457 0.000 1.036 32 T CA 1.683 63.990 62.100 0.344 0.000 1.147 32 T CB -0.194 68.864 68.868 0.317 0.000 0.862 32 T HN 0.099 nan 8.240 nan 0.000 0.446 33 M N -0.296 119.519 119.600 0.358 0.000 2.108 33 M HA -0.030 4.450 4.480 -0.000 0.000 0.261 33 M C 1.731 178.304 176.300 0.456 0.000 1.066 33 M CA 1.357 56.909 55.300 0.419 0.000 1.107 33 M CB -0.587 32.142 32.600 0.217 0.000 1.356 33 M HN 0.478 nan 8.290 nan 0.000 0.406 34 W N -0.256 121.101 121.300 0.096 0.000 2.380 34 W HA -0.176 4.484 4.660 -0.000 0.000 0.317 34 W C 1.837 178.442 176.519 0.142 0.000 1.196 34 W CA 1.402 58.779 57.345 0.054 0.000 1.307 34 W CB -0.904 28.497 29.460 -0.098 0.000 1.157 34 W HN 0.196 nan 8.180 nan 0.000 0.483 35 F N -0.203 119.735 119.950 -0.020 0.000 2.120 35 F HA -0.237 4.290 4.527 -0.000 0.000 0.300 35 F C 2.617 178.087 175.800 -0.551 0.000 1.095 35 F CA 2.061 59.816 58.000 -0.408 0.000 1.249 35 F CB -1.373 37.420 39.000 -0.345 0.000 0.995 35 F HN 0.117 nan 8.300 nan 0.000 0.480 36 H N -3.661 115.460 119.070 0.085 0.000 2.615 36 H HA 0.166 4.722 4.556 -0.000 0.000 0.275 36 H C 0.958 176.022 175.328 -0.442 0.000 0.981 36 H CA 0.628 56.509 56.048 -0.278 0.000 1.252 36 H CB -0.019 29.418 29.762 -0.542 0.000 1.447 36 H HN 0.196 nan 8.280 nan 0.000 0.498 37 F N 0.586 120.656 119.950 0.200 0.000 2.735 37 F HA 0.206 4.733 4.527 -0.000 0.000 0.304 37 F C 0.357 176.228 175.800 0.118 0.000 1.119 37 F CA -0.747 57.335 58.000 0.137 0.000 1.280 37 F CB -0.010 39.066 39.000 0.126 0.000 0.994 37 F HN -0.145 nan 8.300 nan 0.000 0.520 38 N N 2.227 121.063 118.700 0.228 0.000 2.676 38 N HA -0.255 4.485 4.740 -0.000 0.000 0.290 38 N C -0.565 175.102 175.510 0.262 0.000 1.109 38 N CA 0.844 54.016 53.050 0.202 0.000 0.779 38 N CB -0.493 38.062 38.487 0.113 0.000 0.947 38 N HN 0.369 nan 8.380 nan 0.000 0.566 39 S N 2.086 117.987 115.700 0.335 0.000 2.592 39 S HA 0.476 4.946 4.470 -0.000 0.000 0.275 39 S C 0.512 175.241 174.600 0.214 0.000 1.169 39 S CA -0.781 57.562 58.200 0.238 0.000 0.958 39 S CB 0.907 64.211 63.200 0.173 0.000 1.095 39 S HN 0.281 nan 8.310 nan 0.000 0.471 40 M N 2.541 122.201 119.600 0.100 0.000 2.465 40 M HA 0.073 4.553 4.480 -0.000 0.000 0.249 40 M C 1.830 178.099 176.300 -0.052 0.000 1.130 40 M CA 0.290 55.553 55.300 -0.061 0.000 1.067 40 M CB -0.495 32.010 32.600 -0.158 0.000 1.394 40 M HN 0.773 nan 8.290 nan 0.000 0.483 41 T N 2.092 116.645 114.554 -0.002 0.000 2.594 41 T HA -0.260 4.090 4.350 -0.000 0.000 0.266 41 T C 1.771 176.460 174.700 -0.017 0.000 1.070 41 T CA 1.626 63.722 62.100 -0.006 0.000 1.166 41 T CB -0.458 68.417 68.868 0.012 0.000 0.862 41 T HN 0.355 nan 8.240 nan 0.000 0.436 42 L N -0.056 121.163 121.223 -0.006 0.000 2.012 42 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 42 L C 2.554 179.404 176.870 -0.032 0.000 1.073 42 L CA 1.188 56.023 54.840 -0.009 0.000 0.748 42 L CB -0.516 41.548 42.059 0.008 0.000 0.891 42 L HN 0.252 nan 8.230 nan 0.000 0.431 43 L N -0.610 120.577 121.223 -0.061 0.000 2.079 43 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 43 L C 2.539 179.346 176.870 -0.106 0.000 1.081 43 L CA 1.783 56.557 54.840 -0.110 0.000 0.752 43 L CB -0.458 41.469 42.059 -0.220 0.000 0.896 43 L HN 0.186 nan 8.230 nan 0.000 0.433 44 M N -0.761 118.780 119.600 -0.098 0.000 2.065 44 M HA -0.249 4.231 4.480 -0.000 0.000 0.259 44 M C 2.404 178.673 176.300 -0.053 0.000 1.071 44 M CA 2.043 57.296 55.300 -0.079 0.000 1.109 44 M CB -1.149 31.414 32.600 -0.062 0.000 1.313 44 M HN 0.272 nan 8.290 nan 0.000 0.408 45 I N -0.225 120.323 120.570 -0.037 0.000 2.127 45 I HA -0.242 3.928 4.170 -0.000 0.000 0.241 45 I C 2.625 178.729 176.117 -0.021 0.000 1.075 45 I CA 1.554 62.840 61.300 -0.023 0.000 1.334 45 I CB -1.211 36.781 38.000 -0.013 0.000 1.040 45 I HN 0.378 nan 8.210 nan 0.000 0.405 46 G N 1.177 109.963 108.800 -0.023 0.000 2.513 46 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 46 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 46 G C 1.721 176.608 174.900 -0.022 0.000 1.160 46 G CA 0.866 45.956 45.100 -0.017 0.000 0.767 46 G HN 0.292 nan 8.290 nan 0.000 0.571 47 L N 0.316 121.516 121.223 -0.037 0.000 2.056 47 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 47 L C 3.254 180.106 176.870 -0.030 0.000 1.078 47 L CA 1.589 56.407 54.840 -0.036 0.000 0.749 47 L CB -0.707 41.320 42.059 -0.053 0.000 0.901 47 L HN 0.203 nan 8.230 nan 0.000 0.433 48 T N -1.321 113.214 114.554 -0.031 0.000 2.708 48 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 48 T C 1.922 176.608 174.700 -0.023 0.000 1.037 48 T CA 2.033 64.115 62.100 -0.029 0.000 1.146 48 T CB -0.519 68.333 68.868 -0.027 0.000 0.865 48 T HN 0.559 nan 8.240 nan 0.000 0.435 49 T N 0.581 115.128 114.554 -0.013 0.000 2.867 49 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 49 T C 1.855 176.546 174.700 -0.015 0.000 1.057 49 T CA 1.481 63.580 62.100 -0.002 0.000 1.136 49 T CB -0.590 68.289 68.868 0.018 0.000 0.874 49 T HN 0.365 nan 8.240 nan 0.000 0.466 50 N N 0.664 119.352 118.700 -0.021 0.000 2.120 50 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 50 N C 2.034 177.509 175.510 -0.059 0.000 1.024 50 N CA 1.399 54.426 53.050 -0.039 0.000 0.852 50 N CB -0.319 38.150 38.487 -0.030 0.000 1.003 50 N HN 0.229 nan 8.380 nan 0.000 0.424 51 M N 0.139 119.716 119.600 -0.038 0.000 2.086 51 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 51 M C 2.095 178.377 176.300 -0.030 0.000 1.067 51 M CA 1.183 56.468 55.300 -0.025 0.000 1.116 51 M CB -1.237 31.349 32.600 -0.023 0.000 1.348 51 M HN 0.255 nan 8.290 nan 0.000 0.407 52 L N -0.593 120.602 121.223 -0.047 0.000 2.017 52 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 52 L C 2.551 179.319 176.870 -0.169 0.000 1.073 52 L CA 1.386 56.188 54.840 -0.062 0.000 0.745 52 L CB -1.144 40.884 42.059 -0.051 0.000 0.894 52 L HN 0.320 nan 8.230 nan 0.000 0.432 53 T N -0.264 114.188 114.554 -0.170 0.000 2.652 53 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 53 T C 1.941 176.423 174.700 -0.363 0.000 1.039 53 T CA 1.685 63.638 62.100 -0.244 0.000 1.153 53 T CB -0.226 68.620 68.868 -0.038 0.000 0.863 53 T HN 0.211 nan 8.240 nan 0.000 0.428 54 M N -0.315 119.078 119.600 -0.345 0.000 2.080 54 M HA -0.114 4.366 4.480 -0.000 0.000 0.260 54 M C 2.218 178.338 176.300 -0.300 0.000 1.068 54 M CA 1.833 56.788 55.300 -0.574 0.000 1.109 54 M CB -0.508 31.857 32.600 -0.391 0.000 1.342 54 M HN 0.320 nan 8.290 nan 0.000 0.405 55 Y N 1.207 121.389 120.300 -0.196 0.000 2.097 55 Y HA -0.322 4.228 4.550 -0.000 0.000 0.282 55 Y C 2.296 178.096 175.900 -0.167 0.000 1.152 55 Y CA 2.092 60.133 58.100 -0.098 0.000 1.136 55 Y CB -0.442 37.958 38.460 -0.099 0.000 0.975 55 Y HN 0.249 nan 8.280 nan 0.000 0.498 56 Q N -1.122 118.366 119.800 -0.520 0.000 2.079 56 Q HA -0.215 4.125 4.340 -0.000 0.000 0.200 56 Q C 2.104 177.709 176.000 -0.658 0.000 0.974 56 Q CA 1.391 56.750 55.803 -0.739 0.000 0.840 56 Q CB -0.643 27.415 28.738 -1.132 0.000 0.898 56 Q HN 0.687 nan 8.270 nan 0.000 0.430 57 W N 0.115 120.819 121.300 -0.992 0.000 2.338 57 W HA -0.204 4.456 4.660 -0.000 0.000 0.304 57 W C 1.047 177.380 176.519 -0.311 0.000 1.212 57 W CA 1.098 58.078 57.345 -0.608 0.000 1.264 57 W CB -0.364 28.711 29.460 -0.642 0.000 1.142 57 W HN 0.318 nan 8.180 nan 0.000 0.512 58 W N 0.632 121.938 121.300 0.009 0.000 2.658 58 W HA 0.043 4.703 4.660 -0.000 0.000 0.263 58 W C 2.464 178.911 176.519 -0.119 0.000 1.274 58 W CA 0.858 58.175 57.345 -0.046 0.000 1.343 58 W CB -1.110 28.248 29.460 -0.171 0.000 1.106 58 W HN -0.003 nan 8.180 nan 0.000 0.615 59 R N 1.051 121.495 120.500 -0.093 0.000 2.075 59 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 59 R C 1.390 177.667 176.300 -0.039 0.000 1.126 59 R CA 2.045 58.037 56.100 -0.180 0.000 0.963 59 R CB -0.397 29.634 30.300 -0.449 0.000 0.858 59 R HN -0.096 nan 8.270 nan 0.000 0.435 60 D N 0.168 120.583 120.400 0.025 0.000 2.144 60 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 60 D C 1.927 178.280 176.300 0.088 0.000 0.984 60 D CA 1.155 55.207 54.000 0.088 0.000 0.834 60 D CB -0.054 40.841 40.800 0.158 0.000 0.955 60 D HN 0.104 nan 8.370 nan 0.000 0.465 61 V N 0.766 120.779 119.914 0.165 0.000 2.626 61 V HA -0.159 3.961 4.120 -0.000 0.000 0.252 61 V C 2.371 178.492 176.094 0.045 0.000 1.067 61 V CA 0.881 63.301 62.300 0.200 0.000 1.081 61 V CB -0.262 31.797 31.823 0.393 0.000 0.686 61 V HN 0.191 nan 8.190 nan 0.000 0.468 62 I N -0.460 120.090 120.570 -0.033 0.000 2.233 62 I HA -0.179 3.991 4.170 -0.000 0.000 0.243 62 I C 2.782 178.602 176.117 -0.496 0.000 1.093 62 I CA 1.341 62.508 61.300 -0.222 0.000 1.380 62 I CB -0.315 37.567 38.000 -0.197 0.000 1.067 62 I HN 0.186 nan 8.210 nan 0.000 0.413 63 R N 0.833 121.119 120.500 -0.356 0.000 2.094 63 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 63 R C 2.089 178.309 176.300 -0.132 0.000 1.137 63 R CA 1.881 57.832 56.100 -0.249 0.000 0.943 63 R CB -0.512 29.823 30.300 0.058 0.000 0.850 63 R HN 0.451 nan 8.270 nan 0.000 0.433 64 E N 0.081 120.239 120.200 -0.070 0.000 2.267 64 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 64 E C 1.944 178.442 176.600 -0.171 0.000 0.998 64 E CA 1.542 57.930 56.400 -0.020 0.000 0.830 64 E CB 0.081 29.818 29.700 0.061 0.000 0.751 64 E HN 0.424 nan 8.360 nan 0.000 0.491 65 S N -0.644 114.826 115.700 -0.384 0.000 2.655 65 S HA 0.022 4.492 4.470 -0.000 0.000 0.231 65 S C 2.150 176.549 174.600 -0.335 0.000 1.044 65 S CA 0.432 58.310 58.200 -0.537 0.000 0.910 65 S CB -0.219 62.515 63.200 -0.777 0.000 0.833 65 S HN -0.008 nan 8.310 nan 0.000 0.581 66 T N 1.989 116.298 114.554 -0.408 0.000 2.737 66 T HA 0.171 4.521 4.350 -0.000 0.000 0.265 66 T C 1.370 176.040 174.700 -0.049 0.000 1.038 66 T CA 1.481 63.371 62.100 -0.350 0.000 1.144 66 T CB -0.529 67.938 68.868 -0.669 0.000 0.866 66 T HN 0.464 nan 8.240 nan 0.000 0.434 67 F N 0.965 120.812 119.950 -0.173 0.000 2.262 67 F HA 0.090 4.617 4.527 -0.000 0.000 0.292 67 F C 2.715 178.458 175.800 -0.093 0.000 1.081 67 F CA 0.164 58.088 58.000 -0.128 0.000 1.355 67 F CB -0.116 38.822 39.000 -0.102 0.000 1.069 67 F HN 0.072 nan 8.300 nan 0.000 0.506 68 Q N 0.210 120.072 119.800 0.104 0.000 2.384 68 Q HA 0.171 4.511 4.340 -0.000 0.000 0.207 68 Q C 1.370 177.286 176.000 -0.140 0.000 0.904 68 Q CA 0.508 56.323 55.803 0.020 0.000 0.933 68 Q CB 0.719 29.567 28.738 0.183 0.000 1.077 68 Q HN 0.507 nan 8.270 nan 0.000 0.522 69 G N 1.533 110.271 108.800 -0.103 0.000 2.249 69 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.273 69 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.273 69 G C 0.337 175.157 174.900 -0.133 0.000 1.036 69 G CA 0.486 45.517 45.100 -0.114 0.000 0.824 69 G HN 0.509 nan 8.290 nan 0.000 0.504 70 H N -0.649 118.312 119.070 -0.182 0.000 2.547 70 H HA 0.017 4.573 4.556 -0.000 0.000 0.272 70 H C 0.831 176.169 175.328 0.017 0.000 0.989 70 H CA 0.733 56.646 56.048 -0.226 0.000 1.214 70 H CB 0.317 29.665 29.762 -0.691 0.000 1.389 70 H HN 0.722 nan 8.280 nan 0.000 0.577 71 H N 2.083 121.206 119.070 0.088 0.000 3.045 71 H HA 0.049 4.605 4.556 -0.000 0.000 0.254 71 H C 0.698 176.124 175.328 0.163 0.000 1.747 71 H CA -0.508 55.634 56.048 0.157 0.000 1.444 71 H CB 0.192 30.091 29.762 0.229 0.000 1.778 71 H HN 0.226 nan 8.280 nan 0.000 0.544 72 T N -0.397 114.268 114.554 0.184 0.000 2.788 72 T HA 0.042 4.392 4.350 -0.000 0.000 0.287 72 T C -1.465 173.244 174.700 0.015 0.000 1.007 72 T CA -1.841 60.301 62.100 0.071 0.000 1.005 72 T CB 1.334 70.207 68.868 0.009 0.000 1.012 72 T HN 0.121 nan 8.240 nan 0.000 0.530 73 P HA -0.083 nan 4.420 nan 0.000 0.216 73 P C 1.630 178.901 177.300 -0.048 0.000 1.150 73 P CA 1.758 64.814 63.100 -0.074 0.000 0.843 73 P CB -0.329 31.332 31.700 -0.066 0.000 0.787 74 A N -0.930 121.865 122.820 -0.041 0.000 1.933 74 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 74 A C 2.317 179.965 177.584 0.108 0.000 1.175 74 A CA 1.643 53.694 52.037 0.023 0.000 0.628 74 A CB -1.594 17.320 19.000 -0.142 0.000 0.814 74 A HN 0.044 nan 8.150 nan 0.000 0.444 75 V N -0.210 119.743 119.914 0.066 0.000 2.515 75 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 75 V C 2.640 178.664 176.094 -0.117 0.000 1.058 75 V CA 2.172 64.515 62.300 0.072 0.000 1.064 75 V CB -0.600 31.289 31.823 0.109 0.000 0.675 75 V HN 0.747 nan 8.190 nan 0.000 0.461 76 Q N -0.422 119.283 119.800 -0.159 0.000 2.123 76 Q HA -0.183 4.157 4.340 -0.000 0.000 0.199 76 Q C 2.420 178.230 176.000 -0.317 0.000 0.966 76 Q CA 1.065 56.681 55.803 -0.313 0.000 0.845 76 Q CB -0.018 28.579 28.738 -0.235 0.000 0.907 76 Q HN 0.346 nan 8.270 nan 0.000 0.439 77 K N -0.001 120.311 120.400 -0.146 0.000 2.063 77 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 77 K C 1.881 178.446 176.600 -0.059 0.000 1.048 77 K CA 1.495 57.716 56.287 -0.109 0.000 0.928 77 K CB -0.618 31.890 32.500 0.013 0.000 0.713 77 K HN 0.375 nan 8.250 nan 0.000 0.442 78 G N 0.969 109.802 108.800 0.055 0.000 2.402 78 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 78 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 78 G C 1.702 176.640 174.900 0.063 0.000 1.162 78 G CA 0.409 45.607 45.100 0.163 0.000 0.777 78 G HN 0.251 nan 8.290 nan 0.000 0.539 79 L N -0.235 120.892 121.223 -0.161 0.000 2.201 79 L HA -0.009 4.331 4.340 -0.000 0.000 0.212 79 L C 3.158 179.918 176.870 -0.184 0.000 1.105 79 L CA 0.607 55.288 54.840 -0.264 0.000 0.775 79 L CB -0.250 41.423 42.059 -0.643 0.000 0.913 79 L HN 0.174 nan 8.230 nan 0.000 0.440 80 R N -0.920 119.439 120.500 -0.234 0.000 2.070 80 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 80 R C 2.325 178.818 176.300 0.322 0.000 1.138 80 R CA 1.614 57.869 56.100 0.258 0.000 0.936 80 R CB -0.613 29.762 30.300 0.126 0.000 0.839 80 R HN 0.205 nan 8.270 nan 0.000 0.429 81 Y N 0.589 121.005 120.300 0.193 0.000 2.193 81 Y HA -0.181 4.369 4.550 -0.000 0.000 0.285 81 Y C 2.591 178.597 175.900 0.177 0.000 1.166 81 Y CA 1.460 59.651 58.100 0.151 0.000 1.181 81 Y CB -1.093 37.420 38.460 0.088 0.000 0.976 81 Y HN 0.231 nan 8.280 nan 0.000 0.520 82 G N -0.665 108.336 108.800 0.334 0.000 2.446 82 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.217 82 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.217 82 G C 1.709 176.807 174.900 0.329 0.000 1.168 82 G CA 1.334 46.597 45.100 0.272 0.000 0.771 82 G HN 0.322 nan 8.290 nan 0.000 0.551 83 M N 0.443 120.309 119.600 0.444 0.000 2.099 83 M HA 0.179 4.659 4.480 -0.000 0.000 0.262 83 M C 2.413 178.990 176.300 0.463 0.000 1.067 83 M CA 1.083 56.697 55.300 0.524 0.000 1.124 83 M CB -0.424 32.610 32.600 0.723 0.000 1.353 83 M HN 0.234 nan 8.290 nan 0.000 0.410 84 I N -0.398 120.392 120.570 0.367 0.000 2.151 84 I HA -0.377 3.793 4.170 -0.000 0.000 0.243 84 I C 2.184 178.394 176.117 0.156 0.000 1.080 84 I CA 1.446 62.831 61.300 0.142 0.000 1.339 84 I CB -0.586 37.442 38.000 0.046 0.000 1.039 84 I HN 0.335 nan 8.210 nan 0.000 0.409 85 L N -0.416 120.935 121.223 0.213 0.000 2.012 85 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 85 L C 2.640 179.637 176.870 0.212 0.000 1.073 85 L CA 1.461 56.410 54.840 0.181 0.000 0.748 85 L CB -0.767 41.402 42.059 0.184 0.000 0.891 85 L HN 0.226 nan 8.230 nan 0.000 0.431 86 F N 1.115 121.123 119.950 0.097 0.000 2.069 86 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 86 F C 2.373 178.190 175.800 0.028 0.000 1.113 86 F CA 1.500 59.547 58.000 0.077 0.000 1.214 86 F CB -0.412 38.651 39.000 0.106 0.000 0.978 86 F HN -0.110 nan 8.300 nan 0.000 0.474 87 I N 0.139 120.703 120.570 -0.009 0.000 2.194 87 I HA -0.369 3.801 4.170 -0.000 0.000 0.246 87 I C 2.541 178.468 176.117 -0.317 0.000 1.093 87 I CA 1.664 62.747 61.300 -0.362 0.000 1.355 87 I CB -0.562 37.327 38.000 -0.185 0.000 1.046 87 I HN 0.230 nan 8.210 nan 0.000 0.413 88 I N 0.609 121.116 120.570 -0.104 0.000 2.127 88 I HA -0.371 3.799 4.170 -0.000 0.000 0.241 88 I C 2.860 178.963 176.117 -0.023 0.000 1.075 88 I CA 2.035 63.312 61.300 -0.039 0.000 1.334 88 I CB -0.426 37.580 38.000 0.010 0.000 1.040 88 I HN 0.372 nan 8.210 nan 0.000 0.405 89 S N 0.454 116.137 115.700 -0.029 0.000 2.370 89 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 89 S C 1.842 176.452 174.600 0.016 0.000 1.033 89 S CA 1.266 59.468 58.200 0.005 0.000 1.011 89 S CB -0.502 62.706 63.200 0.014 0.000 0.852 89 S HN 0.419 nan 8.310 nan 0.000 0.457 90 E N 0.785 120.899 120.200 -0.143 0.000 2.160 90 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 90 E C 2.279 179.143 176.600 0.440 0.000 0.991 90 E CA 1.143 57.557 56.400 0.024 0.000 0.810 90 E CB -0.505 28.942 29.700 -0.423 0.000 0.742 90 E HN 0.492 nan 8.360 nan 0.000 0.466 91 V N 1.688 121.774 119.914 0.288 0.000 2.244 91 V HA -0.228 3.892 4.120 -0.000 0.000 0.244 91 V C 2.453 178.731 176.094 0.306 0.000 1.042 91 V CA 1.138 63.667 62.300 0.382 0.000 1.006 91 V CB -0.408 31.526 31.823 0.186 0.000 0.641 91 V HN 0.269 nan 8.190 nan 0.000 0.446 92 L N -0.878 120.470 121.223 0.208 0.000 2.129 92 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 92 L C 2.323 179.357 176.870 0.273 0.000 1.087 92 L CA 2.199 57.150 54.840 0.185 0.000 0.757 92 L CB -1.252 40.890 42.059 0.138 0.000 0.896 92 L HN 0.430 nan 8.230 nan 0.000 0.434 93 F N 0.020 120.064 119.950 0.156 0.000 2.113 93 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 93 F C 2.357 178.271 175.800 0.191 0.000 1.103 93 F CA 1.287 59.358 58.000 0.118 0.000 1.248 93 F CB -0.590 38.478 39.000 0.114 0.000 0.999 93 F HN -0.077 nan 8.300 nan 0.000 0.475 94 F N 0.548 120.689 119.950 0.318 0.000 2.171 94 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 94 F C 2.576 178.612 175.800 0.393 0.000 1.090 94 F CA 1.970 60.173 58.000 0.337 0.000 1.293 94 F CB -1.233 37.938 39.000 0.284 0.000 1.013 94 F HN -0.129 nan 8.300 nan 0.000 0.486 95 T N -0.590 114.186 114.554 0.370 0.000 2.849 95 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 95 T C 2.280 177.133 174.700 0.256 0.000 1.066 95 T CA 1.258 63.516 62.100 0.263 0.000 1.130 95 T CB -0.907 68.031 68.868 0.117 0.000 0.864 95 T HN 0.470 nan 8.240 nan 0.000 0.481 96 G N 0.637 109.457 108.800 0.033 0.000 2.433 96 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 96 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 96 G C 1.162 175.867 174.900 -0.325 0.000 1.186 96 G CA 0.475 45.436 45.100 -0.230 0.000 0.779 96 G HN 0.510 nan 8.290 nan 0.000 0.543 97 F N -0.138 119.778 119.950 -0.056 0.000 2.234 97 F HA 0.180 4.707 4.527 -0.000 0.000 0.299 97 F C 2.265 178.086 175.800 0.035 0.000 1.087 97 F CA 0.406 58.360 58.000 -0.078 0.000 1.340 97 F CB -0.484 38.364 39.000 -0.254 0.000 1.031 97 F HN 0.054 nan 8.300 nan 0.000 0.500 98 F N -1.454 118.659 119.950 0.271 0.000 2.206 98 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 98 F C 2.299 178.357 175.800 0.432 0.000 1.090 98 F CA 0.871 59.069 58.000 0.330 0.000 1.323 98 F CB -0.651 38.518 39.000 0.281 0.000 1.028 98 F HN 0.038 nan 8.300 nan 0.000 0.492 99 W N 1.386 122.851 121.300 0.275 0.000 2.335 99 W HA -0.215 4.445 4.660 -0.000 0.000 0.311 99 W C 2.404 178.999 176.519 0.127 0.000 1.213 99 W CA 1.982 59.424 57.345 0.162 0.000 1.274 99 W CB -1.063 28.411 29.460 0.023 0.000 1.148 99 W HN 0.005 nan 8.180 nan 0.000 0.498 100 A N 0.059 123.067 122.820 0.313 0.000 1.865 100 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 100 A C 2.077 179.764 177.584 0.173 0.000 1.191 100 A CA 1.899 54.019 52.037 0.137 0.000 0.623 100 A CB -1.695 17.327 19.000 0.036 0.000 0.826 100 A HN 0.364 nan 8.150 nan 0.000 0.444 101 F N -0.852 119.107 119.950 0.014 0.000 2.134 101 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 101 F C 2.088 177.729 175.800 -0.264 0.000 1.097 101 F CA 1.795 59.693 58.000 -0.171 0.000 1.264 101 F CB -0.409 38.397 39.000 -0.324 0.000 1.001 101 F HN 0.306 nan 8.300 nan 0.000 0.479 102 Y N -0.995 119.307 120.300 0.003 0.000 2.293 102 Y HA -0.211 4.339 4.550 -0.000 0.000 0.291 102 Y C 2.640 178.452 175.900 -0.147 0.000 1.137 102 Y CA 1.803 59.808 58.100 -0.159 0.000 1.202 102 Y CB -0.703 37.757 38.460 0.001 0.000 0.990 102 Y HN 0.266 nan 8.280 nan 0.000 0.537 103 H N -0.896 118.213 119.070 0.064 0.000 2.357 103 H HA -0.118 4.438 4.556 -0.000 0.000 0.301 103 H C 2.205 177.472 175.328 -0.103 0.000 1.082 103 H CA 1.992 58.070 56.048 0.049 0.000 1.342 103 H CB -0.050 29.792 29.762 0.133 0.000 1.389 103 H HN 0.069 nan 8.280 nan 0.000 0.511 104 S N -0.674 114.938 115.700 -0.147 0.000 2.387 104 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 104 S C 2.205 176.457 174.600 -0.579 0.000 1.026 104 S CA 1.017 59.070 58.200 -0.246 0.000 0.972 104 S CB -0.166 62.980 63.200 -0.090 0.000 0.814 104 S HN 0.695 nan 8.310 nan 0.000 0.477 105 S N 1.224 116.248 115.700 -1.128 0.000 2.478 105 S HA 0.221 4.691 4.470 -0.000 0.000 0.222 105 S C 1.591 175.879 174.600 -0.521 0.000 1.008 105 S CA 0.190 57.495 58.200 -1.491 0.000 0.928 105 S CB -0.388 61.440 63.200 -2.287 0.000 0.781 105 S HN 0.361 nan 8.310 nan 0.000 0.518 106 L N 0.765 121.825 121.223 -0.271 0.000 2.446 106 L HA 0.367 4.707 4.340 -0.000 0.000 0.219 106 L C 1.117 177.941 176.870 -0.076 0.000 1.116 106 L CA 0.584 55.391 54.840 -0.054 0.000 0.844 106 L CB -0.056 42.010 42.059 0.011 0.000 0.970 106 L HN 0.435 nan 8.230 nan 0.000 0.457 107 A N 0.269 123.004 122.820 -0.141 0.000 3.127 107 A HA 0.538 4.858 4.320 -0.000 0.000 0.319 107 A C -2.583 174.952 177.584 -0.081 0.000 1.104 107 A CA -0.960 51.011 52.037 -0.109 0.000 0.802 107 A CB -0.109 18.794 19.000 -0.163 0.000 1.193 107 A HN -0.134 nan 8.150 nan 0.000 0.479 108 P HA 0.297 nan 4.420 nan 0.000 0.271 108 P C 0.651 177.970 177.300 0.033 0.000 1.216 108 P CA 0.256 63.405 63.100 0.081 0.000 0.771 108 P CB 0.984 32.771 31.700 0.145 0.000 0.864 109 T N 0.728 115.304 114.554 0.037 0.000 2.849 109 T HA 0.238 4.588 4.350 -0.000 0.000 0.284 109 T C -1.818 172.886 174.700 0.006 0.000 1.004 109 T CA -1.742 60.366 62.100 0.014 0.000 1.021 109 T CB 0.131 69.010 68.868 0.019 0.000 1.013 109 T HN 0.109 nan 8.240 nan 0.000 0.527 110 P HA -0.070 nan 4.420 nan 0.000 0.217 110 P C 1.073 178.362 177.300 -0.018 0.000 1.148 110 P CA 1.010 64.103 63.100 -0.012 0.000 0.828 110 P CB -0.023 31.670 31.700 -0.011 0.000 0.783 111 E N -1.250 118.942 120.200 -0.014 0.000 2.409 111 E HA -0.069 4.281 4.350 -0.000 0.000 0.198 111 E C 1.590 178.167 176.600 -0.038 0.000 1.024 111 E CA 0.723 57.110 56.400 -0.022 0.000 0.861 111 E CB -0.619 29.074 29.700 -0.013 0.000 0.788 111 E HN 0.300 nan 8.360 nan 0.000 0.521 112 L N -1.890 119.310 121.223 -0.038 0.000 2.463 112 L HA 0.289 4.629 4.340 -0.000 0.000 0.219 112 L C 1.302 178.120 176.870 -0.086 0.000 1.088 112 L CA 0.430 55.225 54.840 -0.074 0.000 0.849 112 L CB 0.336 42.366 42.059 -0.049 0.000 1.012 112 L HN 0.307 nan 8.230 nan 0.000 0.468 113 G N -0.693 108.074 108.800 -0.056 0.000 2.148 113 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.157 113 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.157 113 G C 0.793 175.669 174.900 -0.040 0.000 1.012 113 G CA -0.191 44.875 45.100 -0.057 0.000 0.677 113 G HN 0.494 nan 8.290 nan 0.000 0.506 114 G N -1.062 107.725 108.800 -0.021 0.000 2.305 114 G HA2 0.065 4.025 3.960 -0.000 0.000 0.287 114 G HA3 0.065 4.025 3.960 -0.000 0.000 0.287 114 G C 1.008 175.906 174.900 -0.003 0.000 1.036 114 G CA 1.335 46.431 45.100 -0.007 0.000 0.887 114 G HN 2.453 nan 8.290 nan 0.000 0.505 115 C N -3.060 116.241 119.300 0.001 0.000 3.239 115 C HA 0.888 5.348 4.460 -0.000 0.000 0.317 115 C C -0.550 174.468 174.990 0.047 0.000 1.310 115 C CA -1.768 57.251 59.018 0.001 0.000 1.371 115 C CB 1.974 29.681 27.740 -0.055 0.000 1.714 115 C HN 0.867 nan 8.230 nan 0.000 0.473 116 W N 3.134 124.344 121.300 -0.150 0.000 2.900 116 W HA 0.571 5.231 4.660 -0.000 0.000 0.336 116 W C -2.499 173.897 176.519 -0.205 0.000 1.064 116 W CA -1.503 55.740 57.345 -0.170 0.000 1.237 116 W CB 1.905 31.261 29.460 -0.172 0.000 1.391 116 W HN 0.860 nan 8.180 nan 0.000 0.468 117 P HA 0.245 nan 4.420 nan 0.000 0.270 117 P C -2.565 174.320 177.300 -0.692 0.000 1.223 117 P CA -0.859 61.667 63.100 -0.957 0.000 0.785 117 P CB 0.061 31.202 31.700 -0.932 0.000 0.923 118 P HA 0.071 nan 4.420 nan 0.000 0.272 118 P C -0.286 176.754 177.300 -0.432 0.000 1.240 118 P CA 0.047 62.857 63.100 -0.483 0.000 0.791 118 P CB -0.040 31.382 31.700 -0.464 0.000 0.978 119 T N 1.046 115.422 114.554 -0.296 0.000 2.902 119 T HA 0.351 4.701 4.350 -0.000 0.000 0.301 119 T C 1.361 175.880 174.700 -0.301 0.000 1.012 119 T CA 1.192 63.136 62.100 -0.261 0.000 1.151 119 T CB -0.399 68.367 68.868 -0.170 0.000 0.946 119 T HN 0.837 nan 8.240 nan 0.000 0.542 120 G N 2.578 111.166 108.800 -0.353 0.000 2.194 120 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.236 120 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.236 120 G C 0.080 174.653 174.900 -0.543 0.000 0.987 120 G CA -0.617 44.269 45.100 -0.357 0.000 0.635 120 G HN 0.631 nan 8.290 nan 0.000 0.520 121 I N 2.233 122.380 120.570 -0.705 0.000 2.336 121 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 121 I C -0.335 175.207 176.117 -0.959 0.000 0.991 121 I CA -0.642 60.158 61.300 -0.834 0.000 1.227 121 I CB 1.173 38.535 38.000 -1.063 0.000 1.366 121 I HN 0.067 nan 8.210 nan 0.000 0.466 122 H N 6.096 124.943 119.070 -0.372 0.000 2.697 122 H HA 0.348 4.904 4.556 -0.000 0.000 0.270 122 H C -2.200 172.997 175.328 -0.219 0.000 1.188 122 H CA -1.906 53.996 56.048 -0.244 0.000 1.322 122 H CB 0.684 30.379 29.762 -0.111 0.000 1.405 122 H HN 0.250 nan 8.280 nan 0.000 0.502 123 P HA -0.066 nan 4.420 nan 0.000 0.267 123 P C 0.395 177.754 177.300 0.098 0.000 1.195 123 P CA 0.040 63.056 63.100 -0.141 0.000 0.773 123 P CB 0.974 32.611 31.700 -0.105 0.000 0.837 124 L N 1.945 123.299 121.223 0.219 0.000 2.436 124 L HA 0.191 4.531 4.340 -0.000 0.000 0.265 124 L C 1.083 178.090 176.870 0.228 0.000 1.168 124 L CA -0.445 54.553 54.840 0.264 0.000 0.815 124 L CB 0.023 42.309 42.059 0.377 0.000 1.109 124 L HN 0.362 nan 8.230 nan 0.000 0.462 125 N N 3.170 121.985 118.700 0.191 0.000 2.405 125 N HA 0.091 4.831 4.740 -0.000 0.000 0.260 125 N C -1.623 174.003 175.510 0.193 0.000 1.152 125 N CA -1.794 51.351 53.050 0.158 0.000 0.948 125 N CB 0.927 39.482 38.487 0.114 0.000 1.111 125 N HN 0.293 nan 8.380 nan 0.000 0.485 126 P HA -0.111 nan 4.420 nan 0.000 0.225 126 P C 0.694 178.089 177.300 0.159 0.000 1.148 126 P CA 0.611 63.798 63.100 0.145 0.000 0.779 126 P CB 0.464 32.130 31.700 -0.057 0.000 0.780 127 L N -0.731 120.551 121.223 0.099 0.000 2.629 127 L HA 0.253 4.593 4.340 -0.000 0.000 0.230 127 L C 1.578 178.489 176.870 0.069 0.000 1.151 127 L CA 0.537 55.416 54.840 0.066 0.000 0.924 127 L CB -1.038 41.041 42.059 0.033 0.000 1.137 127 L HN 0.038 nan 8.230 nan 0.000 0.457 128 E N -0.969 119.290 120.200 0.098 0.000 3.686 128 E HA 0.118 4.468 4.350 -0.000 0.000 0.357 128 E C 1.592 178.232 176.600 0.066 0.000 0.562 128 E CA -0.182 56.264 56.400 0.077 0.000 2.008 128 E CB 0.507 30.258 29.700 0.086 0.000 2.161 128 E HN -0.154 nan 8.360 nan 0.000 0.464 129 V N 2.037 121.991 119.914 0.067 0.000 2.332 129 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 129 V C -1.173 174.925 176.094 0.006 0.000 1.055 129 V CA 2.048 64.355 62.300 0.011 0.000 1.038 129 V CB -1.414 30.411 31.823 0.004 0.000 0.651 129 V HN 0.358 nan 8.190 nan 0.000 0.450 130 P HA -0.164 nan 4.420 nan 0.000 0.216 130 P C 1.885 179.276 177.300 0.151 0.000 1.150 130 P CA 1.211 64.402 63.100 0.153 0.000 0.843 130 P CB -0.038 31.794 31.700 0.220 0.000 0.787 131 L N -1.033 120.257 121.223 0.113 0.000 2.056 131 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 131 L C 2.103 178.894 176.870 -0.130 0.000 1.078 131 L CA 1.590 56.375 54.840 -0.092 0.000 0.749 131 L CB -1.529 40.521 42.059 -0.015 0.000 0.901 131 L HN -0.118 nan 8.230 nan 0.000 0.433 132 L N -0.090 121.085 121.223 -0.080 0.000 2.017 132 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 132 L C 2.225 179.003 176.870 -0.154 0.000 1.073 132 L CA 1.762 56.544 54.840 -0.097 0.000 0.745 132 L CB -1.058 40.945 42.059 -0.094 0.000 0.894 132 L HN 0.328 nan 8.230 nan 0.000 0.432 133 N N -0.747 117.806 118.700 -0.245 0.000 2.104 133 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 133 N C 1.747 177.119 175.510 -0.229 0.000 1.024 133 N CA 1.926 54.741 53.050 -0.392 0.000 0.853 133 N CB -0.705 37.276 38.487 -0.844 0.000 1.008 133 N HN 0.438 nan 8.380 nan 0.000 0.424 134 T N 0.312 114.810 114.554 -0.094 0.000 2.759 134 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 134 T C 2.167 176.825 174.700 -0.071 0.000 1.042 134 T CA 1.671 63.767 62.100 -0.006 0.000 1.140 134 T CB -0.302 68.396 68.868 -0.284 0.000 0.864 134 T HN 0.501 nan 8.240 nan 0.000 0.455 135 S N 0.898 116.547 115.700 -0.084 0.000 2.387 135 S HA -0.032 4.438 4.470 -0.000 0.000 0.226 135 S C 2.173 176.777 174.600 0.005 0.000 1.026 135 S CA 0.655 58.832 58.200 -0.038 0.000 0.972 135 S CB -0.789 62.394 63.200 -0.030 0.000 0.814 135 S HN 0.282 nan 8.310 nan 0.000 0.477 136 V N 2.364 122.287 119.914 0.014 0.000 2.295 136 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 136 V C 2.617 178.750 176.094 0.065 0.000 1.049 136 V CA 1.813 64.163 62.300 0.084 0.000 1.024 136 V CB -0.797 31.098 31.823 0.120 0.000 0.648 136 V HN 0.486 nan 8.190 nan 0.000 0.447 137 L N -0.966 120.240 121.223 -0.029 0.000 2.093 137 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 137 L C 2.406 179.275 176.870 -0.002 0.000 1.085 137 L CA 1.443 56.215 54.840 -0.112 0.000 0.755 137 L CB -0.476 41.383 42.059 -0.334 0.000 0.904 137 L HN 0.336 nan 8.230 nan 0.000 0.435 138 L N -0.342 120.889 121.223 0.013 0.000 2.046 138 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 138 L C 2.844 179.766 176.870 0.085 0.000 1.077 138 L CA 1.230 56.097 54.840 0.045 0.000 0.747 138 L CB -0.609 41.461 42.059 0.019 0.000 0.896 138 L HN 0.235 nan 8.230 nan 0.000 0.432 139 A N -0.127 122.743 122.820 0.083 0.000 1.969 139 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 139 A C 2.509 180.183 177.584 0.150 0.000 1.169 139 A CA 1.778 53.875 52.037 0.101 0.000 0.635 139 A CB -0.597 18.454 19.000 0.085 0.000 0.810 139 A HN 0.532 nan 8.150 nan 0.000 0.445 140 S N -0.380 115.437 115.700 0.195 0.000 2.402 140 S HA 0.013 4.483 4.470 -0.000 0.000 0.229 140 S C 1.995 176.784 174.600 0.314 0.000 1.021 140 S CA 1.336 59.702 58.200 0.276 0.000 0.974 140 S CB -1.020 62.486 63.200 0.511 0.000 0.800 140 S HN 0.637 nan 8.310 nan 0.000 0.484 141 G N 0.963 109.958 108.800 0.325 0.000 2.443 141 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.219 141 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.219 141 G C 1.366 176.459 174.900 0.322 0.000 1.131 141 G CA 0.936 46.272 45.100 0.392 0.000 0.775 141 G HN 0.492 nan 8.290 nan 0.000 0.547 142 V N 1.604 121.651 119.914 0.223 0.000 2.379 142 V HA -0.128 3.992 4.120 -0.000 0.000 0.243 142 V C 3.189 179.431 176.094 0.246 0.000 1.035 142 V CA 2.107 64.522 62.300 0.192 0.000 1.035 142 V CB -0.256 31.641 31.823 0.124 0.000 0.673 142 V HN 0.570 nan 8.190 nan 0.000 0.457 143 S N -0.091 115.756 115.700 0.245 0.000 2.419 143 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 143 S C 2.017 176.747 174.600 0.217 0.000 1.016 143 S CA 1.470 59.861 58.200 0.317 0.000 0.974 143 S CB -0.526 62.821 63.200 0.245 0.000 0.786 143 S HN 0.513 nan 8.310 nan 0.000 0.492 144 I N 1.480 122.138 120.570 0.148 0.000 2.617 144 I HA -0.110 4.060 4.170 -0.000 0.000 0.256 144 I C 1.916 178.164 176.117 0.218 0.000 1.167 144 I CA 1.156 62.496 61.300 0.067 0.000 1.469 144 I CB -0.429 37.506 38.000 -0.108 0.000 1.098 144 I HN 0.335 nan 8.210 nan 0.000 0.436 145 T N 0.119 114.852 114.554 0.298 0.000 2.857 145 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 145 T C 1.312 176.253 174.700 0.402 0.000 1.048 145 T CA 1.253 63.580 62.100 0.379 0.000 1.139 145 T CB -0.357 68.692 68.868 0.302 0.000 0.874 145 T HN 0.597 nan 8.240 nan 0.000 0.455 146 W N 2.732 124.111 121.300 0.131 0.000 2.379 146 W HA 0.058 4.718 4.660 -0.000 0.000 0.307 146 W C 2.469 179.063 176.519 0.125 0.000 1.200 146 W CA 0.636 58.032 57.345 0.084 0.000 1.297 146 W CB -1.122 28.358 29.460 0.033 0.000 1.140 146 W HN 0.223 nan 8.180 nan 0.000 0.507 147 A N -0.176 122.565 122.820 -0.132 0.000 1.917 147 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 147 A C 2.210 179.716 177.584 -0.129 0.000 1.182 147 A CA 2.128 53.991 52.037 -0.291 0.000 0.633 147 A CB -1.611 17.317 19.000 -0.120 0.000 0.819 147 A HN 0.696 nan 8.150 nan 0.000 0.448 148 H N -1.827 117.250 119.070 0.010 0.000 2.299 148 H HA -0.147 4.409 4.556 -0.000 0.000 0.302 148 H C 2.038 177.314 175.328 -0.087 0.000 1.078 148 H CA 1.517 57.516 56.048 -0.081 0.000 1.323 148 H CB -0.193 29.707 29.762 0.230 0.000 1.381 148 H HN 0.689 nan 8.280 nan 0.000 0.498 149 H N -0.554 118.494 119.070 -0.036 0.000 2.456 149 H HA -0.082 4.474 4.556 -0.000 0.000 0.296 149 H C 2.410 177.705 175.328 -0.054 0.000 1.079 149 H CA 0.982 56.987 56.048 -0.072 0.000 1.322 149 H CB 0.369 30.172 29.762 0.067 0.000 1.388 149 H HN 0.312 nan 8.280 nan 0.000 0.538 150 S N 0.492 116.215 115.700 0.038 0.000 2.357 150 S HA -0.092 4.378 4.470 -0.000 0.000 0.221 150 S C 2.168 176.695 174.600 -0.123 0.000 1.031 150 S CA 0.426 58.621 58.200 -0.008 0.000 0.982 150 S CB -0.151 62.989 63.200 -0.100 0.000 0.853 150 S HN 0.162 nan 8.310 nan 0.000 0.458 151 L N 1.885 122.947 121.223 -0.268 0.000 2.017 151 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 151 L C 2.140 178.888 176.870 -0.203 0.000 1.073 151 L CA 1.805 56.451 54.840 -0.323 0.000 0.745 151 L CB -0.574 41.098 42.059 -0.645 0.000 0.894 151 L HN 0.315 nan 8.230 nan 0.000 0.432 152 M N -1.037 118.419 119.600 -0.240 0.000 2.267 152 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 152 M C 1.092 177.346 176.300 -0.076 0.000 1.063 152 M CA 1.476 56.688 55.300 -0.147 0.000 1.090 152 M CB -0.298 32.129 32.600 -0.288 0.000 1.392 152 M HN 0.305 nan 8.290 nan 0.000 0.422 153 E N -0.257 119.908 120.200 -0.059 0.000 2.394 153 E HA 0.186 4.536 4.350 -0.000 0.000 0.191 153 E C 0.915 177.511 176.600 -0.006 0.000 1.044 153 E CA 0.013 56.407 56.400 -0.010 0.000 0.939 153 E CB 0.138 29.856 29.700 0.029 0.000 1.089 153 E HN 0.589 nan 8.360 nan 0.000 0.456 154 G N 2.569 111.356 108.800 -0.022 0.000 2.233 154 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.270 154 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.270 154 G C -0.077 174.806 174.900 -0.028 0.000 1.011 154 G CA 0.607 45.699 45.100 -0.013 0.000 0.762 154 G HN 0.339 nan 8.290 nan 0.000 0.511 155 D N -0.177 120.197 120.400 -0.043 0.000 2.468 155 D HA 0.258 4.898 4.640 -0.000 0.000 0.218 155 D C 1.553 177.783 176.300 -0.116 0.000 1.155 155 D CA -0.582 53.380 54.000 -0.064 0.000 0.924 155 D CB 0.230 41.037 40.800 0.010 0.000 1.029 155 D HN 0.399 nan 8.370 nan 0.000 0.515 156 R N 3.716 124.138 120.500 -0.129 0.000 2.070 156 R HA -0.131 4.209 4.340 -0.000 0.000 0.233 156 R C 1.825 178.000 176.300 -0.208 0.000 1.137 156 R CA 1.039 57.032 56.100 -0.177 0.000 0.945 156 R CB 0.105 30.305 30.300 -0.166 0.000 0.845 156 R HN 0.266 nan 8.270 nan 0.000 0.430 157 K N -0.391 119.887 120.400 -0.204 0.000 2.032 157 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 157 K C 1.904 178.444 176.600 -0.100 0.000 1.048 157 K CA 2.087 58.264 56.287 -0.184 0.000 0.927 157 K CB -0.192 32.184 32.500 -0.207 0.000 0.712 157 K HN 0.506 nan 8.250 nan 0.000 0.441 158 H N -0.749 118.272 119.070 -0.082 0.000 2.428 158 H HA -0.061 4.495 4.556 -0.000 0.000 0.296 158 H C 2.160 177.251 175.328 -0.394 0.000 1.062 158 H CA 0.812 56.794 56.048 -0.111 0.000 1.350 158 H CB 0.131 29.958 29.762 0.108 0.000 1.403 158 H HN 0.176 nan 8.280 nan 0.000 0.533 159 M N 0.991 120.457 119.600 -0.223 0.000 2.065 159 M HA -0.174 4.306 4.480 -0.000 0.000 0.259 159 M C 2.039 178.152 176.300 -0.311 0.000 1.069 159 M CA 1.556 56.648 55.300 -0.345 0.000 1.110 159 M CB -0.517 31.890 32.600 -0.321 0.000 1.328 159 M HN 0.331 nan 8.290 nan 0.000 0.405 160 L N -0.418 120.652 121.223 -0.255 0.000 2.042 160 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 160 L C 2.622 179.481 176.870 -0.018 0.000 1.076 160 L CA 1.577 56.297 54.840 -0.200 0.000 0.749 160 L CB -0.696 41.173 42.059 -0.317 0.000 0.893 160 L HN 0.459 nan 8.230 nan 0.000 0.432 161 Q N -0.356 119.393 119.800 -0.085 0.000 1.993 161 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 161 Q C 2.337 178.268 176.000 -0.114 0.000 0.984 161 Q CA 2.006 57.805 55.803 -0.007 0.000 0.837 161 Q CB -0.164 28.610 28.738 0.060 0.000 0.902 161 Q HN 0.531 nan 8.270 nan 0.000 0.423 162 A N 0.465 122.883 122.820 -0.671 0.000 1.908 162 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 162 A C 1.958 179.401 177.584 -0.235 0.000 1.181 162 A CA 1.416 52.985 52.037 -0.779 0.000 0.627 162 A CB -0.770 17.327 19.000 -1.505 0.000 0.818 162 A HN 0.468 nan 8.150 nan 0.000 0.445 163 L N -1.624 119.518 121.223 -0.135 0.000 2.056 163 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 163 L C 2.169 179.059 176.870 0.032 0.000 1.078 163 L CA 2.096 56.942 54.840 0.010 0.000 0.749 163 L CB -0.990 41.173 42.059 0.174 0.000 0.901 163 L HN 0.436 nan 8.230 nan 0.000 0.433 164 F N 0.057 119.991 119.950 -0.028 0.000 2.095 164 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 164 F C 2.279 177.985 175.800 -0.157 0.000 1.104 164 F CA 1.875 59.773 58.000 -0.171 0.000 1.232 164 F CB -0.422 38.544 39.000 -0.056 0.000 0.987 164 F HN 0.090 nan 8.300 nan 0.000 0.475 165 I N -0.329 120.205 120.570 -0.060 0.000 2.099 165 I HA -0.398 3.772 4.170 -0.000 0.000 0.239 165 I C 2.319 178.323 176.117 -0.189 0.000 1.066 165 I CA 2.057 63.278 61.300 -0.133 0.000 1.324 165 I CB -0.965 37.091 38.000 0.094 0.000 1.037 165 I HN 0.143 nan 8.210 nan 0.000 0.401 166 T N 1.125 115.595 114.554 -0.141 0.000 2.685 166 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 166 T C 1.846 176.360 174.700 -0.311 0.000 1.034 166 T CA 1.698 63.684 62.100 -0.190 0.000 1.149 166 T CB -0.370 68.335 68.868 -0.271 0.000 0.860 166 T HN 0.268 nan 8.240 nan 0.000 0.449 167 I N 0.712 121.048 120.570 -0.390 0.000 2.252 167 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 167 I C 2.702 178.622 176.117 -0.328 0.000 1.102 167 I CA 1.061 62.113 61.300 -0.413 0.000 1.385 167 I CB -0.556 37.176 38.000 -0.445 0.000 1.064 167 I HN 0.228 nan 8.210 nan 0.000 0.414 168 T N 1.351 115.637 114.554 -0.447 0.000 2.788 168 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 168 T C 1.930 176.553 174.700 -0.129 0.000 1.044 168 T CA 1.177 63.046 62.100 -0.384 0.000 1.139 168 T CB -0.187 68.340 68.868 -0.568 0.000 0.867 168 T HN 0.237 nan 8.240 nan 0.000 0.454 169 L N 0.428 121.617 121.223 -0.057 0.000 2.027 169 L HA 0.019 4.359 4.340 -0.000 0.000 0.206 169 L C 3.072 180.080 176.870 0.231 0.000 1.074 169 L CA 1.434 56.350 54.840 0.127 0.000 0.745 169 L CB -1.140 41.004 42.059 0.141 0.000 0.898 169 L HN 0.337 nan 8.230 nan 0.000 0.433 170 G N -0.305 108.640 108.800 0.242 0.000 2.440 170 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 170 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 170 G C 1.621 176.673 174.900 0.253 0.000 1.154 170 G CA 0.963 46.295 45.100 0.388 0.000 0.767 170 G HN 0.180 nan 8.290 nan 0.000 0.552 171 V N -0.214 119.788 119.914 0.147 0.000 2.295 171 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 171 V C 2.293 178.497 176.094 0.183 0.000 1.049 171 V CA 1.783 64.155 62.300 0.120 0.000 1.024 171 V CB -0.649 31.191 31.823 0.027 0.000 0.648 171 V HN 0.471 nan 8.190 nan 0.000 0.447 172 Y N 0.343 120.662 120.300 0.031 0.000 2.165 172 Y HA -0.311 4.239 4.550 -0.000 0.000 0.286 172 Y C 2.260 178.185 175.900 0.040 0.000 1.155 172 Y CA 1.677 59.787 58.100 0.017 0.000 1.164 172 Y CB -0.763 37.698 38.460 0.001 0.000 0.978 172 Y HN 0.328 nan 8.280 nan 0.000 0.513 173 F N 0.093 119.983 119.950 -0.101 0.000 2.102 173 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 173 F C 2.249 177.914 175.800 -0.226 0.000 1.105 173 F CA 2.312 60.146 58.000 -0.277 0.000 1.239 173 F CB -0.602 38.240 39.000 -0.262 0.000 0.991 173 F HN -0.065 nan 8.300 nan 0.000 0.474 174 T N 1.763 116.488 114.554 0.285 0.000 2.759 174 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 174 T C 2.017 176.703 174.700 -0.023 0.000 1.042 174 T CA 1.746 63.943 62.100 0.162 0.000 1.140 174 T CB -0.412 68.556 68.868 0.167 0.000 0.864 174 T HN 0.254 nan 8.240 nan 0.000 0.455 175 L N 0.203 121.411 121.223 -0.024 0.000 2.072 175 L HA 0.013 4.353 4.340 -0.000 0.000 0.205 175 L C 2.462 179.255 176.870 -0.128 0.000 1.079 175 L CA 1.018 55.834 54.840 -0.040 0.000 0.752 175 L CB -0.608 41.474 42.059 0.037 0.000 0.906 175 L HN 0.249 nan 8.230 nan 0.000 0.436 176 L N -0.518 120.542 121.223 -0.272 0.000 2.042 176 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 176 L C 2.669 179.368 176.870 -0.285 0.000 1.076 176 L CA 1.189 55.830 54.840 -0.331 0.000 0.749 176 L CB -0.459 41.268 42.059 -0.554 0.000 0.893 176 L HN 0.280 nan 8.230 nan 0.000 0.432 177 Q N -0.039 119.513 119.800 -0.413 0.000 2.167 177 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 177 Q C 2.200 178.044 176.000 -0.260 0.000 0.970 177 Q CA 1.698 57.273 55.803 -0.379 0.000 0.855 177 Q CB -0.136 28.288 28.738 -0.523 0.000 0.911 177 Q HN 0.460 nan 8.270 nan 0.000 0.438 178 A N -0.471 122.241 122.820 -0.179 0.000 1.930 178 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 178 A C 2.203 179.834 177.584 0.080 0.000 1.175 178 A CA 1.784 53.786 52.037 -0.058 0.000 0.627 178 A CB -1.045 17.937 19.000 -0.030 0.000 0.815 178 A HN 0.486 nan 8.150 nan 0.000 0.443 179 S N -0.363 115.365 115.700 0.046 0.000 2.348 179 S HA -0.189 4.281 4.470 -0.000 0.000 0.221 179 S C 1.845 176.560 174.600 0.191 0.000 1.033 179 S CA 1.539 59.806 58.200 0.112 0.000 1.010 179 S CB -0.460 62.771 63.200 0.052 0.000 0.891 179 S HN 0.531 nan 8.310 nan 0.000 0.442 180 E N -0.087 120.206 120.200 0.154 0.000 2.160 180 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 180 E C 1.852 178.690 176.600 0.396 0.000 0.991 180 E CA 0.998 57.542 56.400 0.239 0.000 0.810 180 E CB -0.416 29.426 29.700 0.238 0.000 0.742 180 E HN 0.659 nan 8.360 nan 0.000 0.466 181 Y N -0.237 120.205 120.300 0.236 0.000 2.181 181 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 181 Y C 2.205 178.226 175.900 0.203 0.000 1.146 181 Y CA 0.630 58.924 58.100 0.323 0.000 1.164 181 Y CB -0.990 37.660 38.460 0.317 0.000 0.982 181 Y HN 0.176 nan 8.280 nan 0.000 0.515 182 Y N 1.052 121.481 120.300 0.215 0.000 2.133 182 Y HA -0.177 4.373 4.550 -0.000 0.000 0.287 182 Y C 2.126 178.054 175.900 0.047 0.000 1.134 182 Y CA 1.589 59.744 58.100 0.092 0.000 1.133 182 Y CB 0.014 38.519 38.460 0.075 0.000 0.987 182 Y HN -0.028 nan 8.280 nan 0.000 0.502 183 E N 0.976 121.223 120.200 0.078 0.000 2.463 183 E HA -0.038 4.312 4.350 -0.000 0.000 0.201 183 E C 0.569 177.122 176.600 -0.079 0.000 1.045 183 E CA 0.637 57.019 56.400 -0.030 0.000 0.872 183 E CB -0.545 29.201 29.700 0.077 0.000 0.797 183 E HN 0.397 nan 8.360 nan 0.000 0.538 184 A N 3.393 126.152 122.820 -0.103 0.000 2.491 184 A HA 0.133 4.453 4.320 -0.000 0.000 0.261 184 A C -0.995 176.421 177.584 -0.280 0.000 1.101 184 A CA -0.957 50.914 52.037 -0.277 0.000 0.772 184 A CB 0.249 18.949 19.000 -0.499 0.000 1.043 184 A HN -0.068 nan 8.150 nan 0.000 0.501 185 P HA -0.048 nan 4.420 nan 0.000 0.223 185 P C 0.133 177.460 177.300 0.045 0.000 1.151 185 P CA 0.862 63.958 63.100 -0.008 0.000 0.787 185 P CB -0.199 31.566 31.700 0.107 0.000 0.788 186 F N 0.252 120.189 119.950 -0.022 0.000 2.432 186 F HA 0.672 5.199 4.527 -0.000 0.000 0.329 186 F C 0.614 176.461 175.800 0.079 0.000 1.076 186 F CA -1.056 56.944 58.000 0.001 0.000 1.018 186 F CB 0.405 39.386 39.000 -0.031 0.000 1.201 186 F HN -0.268 nan 8.300 nan 0.000 0.489 187 T N -0.647 113.979 114.554 0.119 0.000 2.905 187 T HA 0.379 4.729 4.350 -0.000 0.000 0.283 187 T C 0.675 175.353 174.700 -0.036 0.000 1.031 187 T CA -0.691 61.310 62.100 -0.164 0.000 1.002 187 T CB 1.655 70.425 68.868 -0.163 0.000 1.200 187 T HN 0.901 nan 8.240 nan 0.000 0.560 188 I N 0.930 121.313 120.570 -0.313 0.000 2.493 188 I HA -0.118 4.052 4.170 -0.000 0.000 0.254 188 I C 2.234 178.391 176.117 0.066 0.000 1.160 188 I CA 1.498 62.780 61.300 -0.029 0.000 1.445 188 I CB -0.108 37.808 38.000 -0.140 0.000 1.086 188 I HN 0.826 nan 8.210 nan 0.000 0.433 189 S N -0.994 114.704 115.700 -0.003 0.000 2.607 189 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 189 S C 0.740 175.359 174.600 0.032 0.000 0.969 189 S CA 0.115 58.318 58.200 0.005 0.000 0.927 189 S CB -0.482 62.698 63.200 -0.033 0.000 0.772 189 S HN 0.349 nan 8.310 nan 0.000 0.533 190 D N 2.924 123.371 120.400 0.078 0.000 3.032 190 D HA 0.474 5.114 4.640 -0.000 0.000 0.241 190 D C 1.238 177.574 176.300 0.060 0.000 1.196 190 D CA 0.889 54.928 54.000 0.066 0.000 0.927 190 D CB -0.344 40.516 40.800 0.101 0.000 1.129 190 D HN 0.570 nan 8.370 nan 0.000 0.458 191 G N -0.502 108.329 108.800 0.052 0.000 2.698 191 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.233 191 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.233 191 G C 1.021 175.992 174.900 0.118 0.000 1.352 191 G CA -0.320 44.813 45.100 0.056 0.000 0.879 191 G HN 0.294 nan 8.290 nan 0.000 0.567 192 V N 0.026 120.021 119.914 0.136 0.000 2.568 192 V HA -0.103 4.017 4.120 -0.000 0.000 0.253 192 V C 2.168 178.455 176.094 0.322 0.000 1.072 192 V CA 3.120 65.555 62.300 0.225 0.000 1.084 192 V CB -0.856 31.129 31.823 0.269 0.000 0.676 192 V HN 0.709 nan 8.190 nan 0.000 0.469 193 Y N 1.131 121.473 120.300 0.070 0.000 2.109 193 Y HA -0.009 4.541 4.550 -0.000 0.000 0.285 193 Y C 2.354 178.319 175.900 0.107 0.000 1.131 193 Y CA 2.076 60.180 58.100 0.007 0.000 1.121 193 Y CB -0.868 37.279 38.460 -0.522 0.000 0.987 193 Y HN 0.229 nan 8.280 nan 0.000 0.495 194 G N -1.033 107.957 108.800 0.318 0.000 2.462 194 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 194 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 194 G C 1.703 176.868 174.900 0.442 0.000 1.121 194 G CA 1.082 46.458 45.100 0.459 0.000 0.758 194 G HN 0.445 nan 8.290 nan 0.000 0.559 195 S N 0.429 116.307 115.700 0.295 0.000 2.325 195 S HA -0.122 4.348 4.470 -0.000 0.000 0.213 195 S C 2.810 177.566 174.600 0.260 0.000 1.031 195 S CA 2.009 60.364 58.200 0.258 0.000 0.984 195 S CB -0.785 62.534 63.200 0.199 0.000 0.939 195 S HN 0.678 nan 8.310 nan 0.000 0.438 196 T N 0.280 114.981 114.554 0.246 0.000 2.822 196 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 196 T C 1.508 176.274 174.700 0.110 0.000 1.064 196 T CA 1.309 63.540 62.100 0.217 0.000 1.131 196 T CB -0.679 68.375 68.868 0.310 0.000 0.858 196 T HN 0.321 nan 8.240 nan 0.000 0.483 197 F N 1.227 121.108 119.950 -0.115 0.000 2.037 197 F HA 0.139 4.666 4.527 -0.000 0.000 0.291 197 F C 1.870 177.558 175.800 -0.187 0.000 1.137 197 F CA 1.051 58.864 58.000 -0.311 0.000 1.178 197 F CB -0.347 38.325 39.000 -0.547 0.000 0.995 197 F HN 0.101 nan 8.300 nan 0.000 0.472 198 F N -0.163 120.018 119.950 0.384 0.000 2.333 198 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 198 F C 2.109 177.941 175.800 0.052 0.000 1.083 198 F CA 0.837 58.925 58.000 0.147 0.000 1.395 198 F CB -0.772 38.255 39.000 0.044 0.000 1.056 198 F HN -0.124 nan 8.300 nan 0.000 0.529 199 V N -0.280 119.754 119.914 0.199 0.000 2.273 199 V HA -0.224 3.896 4.120 -0.000 0.000 0.242 199 V C 2.543 178.616 176.094 -0.036 0.000 1.035 199 V CA 1.606 63.955 62.300 0.082 0.000 1.013 199 V CB -1.202 30.707 31.823 0.142 0.000 0.652 199 V HN 0.316 nan 8.190 nan 0.000 0.452 200 A N 1.114 123.866 122.820 -0.113 0.000 1.842 200 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 200 A C 2.499 180.110 177.584 0.046 0.000 1.206 200 A CA 3.250 55.179 52.037 -0.179 0.000 0.630 200 A CB -1.432 17.409 19.000 -0.266 0.000 0.839 200 A HN 0.633 nan 8.150 nan 0.000 0.447 201 T N -2.638 111.899 114.554 -0.029 0.000 2.929 201 T HA 0.049 4.399 4.350 -0.000 0.000 0.271 201 T C 1.762 176.694 174.700 0.386 0.000 1.085 201 T CA 1.620 63.824 62.100 0.174 0.000 1.125 201 T CB -0.757 68.105 68.868 -0.010 0.000 0.874 201 T HN 0.513 nan 8.240 nan 0.000 0.494 202 G N 0.008 109.006 108.800 0.330 0.000 2.408 202 G HA2 0.013 3.973 3.960 -0.000 0.000 0.217 202 G HA3 0.013 3.973 3.960 -0.000 0.000 0.217 202 G C 1.156 176.168 174.900 0.187 0.000 1.150 202 G CA 0.216 45.513 45.100 0.328 0.000 0.776 202 G HN 0.478 nan 8.290 nan 0.000 0.542 203 F N 0.256 120.303 119.950 0.162 0.000 2.163 203 F HA 0.060 4.587 4.527 -0.000 0.000 0.297 203 F C 2.506 178.579 175.800 0.456 0.000 1.094 203 F CA 1.177 59.287 58.000 0.183 0.000 1.290 203 F CB -0.401 38.436 39.000 -0.271 0.000 1.017 203 F HN 0.228 nan 8.300 nan 0.000 0.483 204 H N -0.063 119.380 119.070 0.622 0.000 2.387 204 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 204 H C 2.314 177.850 175.328 0.346 0.000 1.090 204 H CA 1.632 57.973 56.048 0.490 0.000 1.332 204 H CB -0.609 29.386 29.762 0.388 0.000 1.386 204 H HN 0.321 nan 8.280 nan 0.000 0.516 205 G N 1.312 110.398 108.800 0.477 0.000 2.422 205 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 205 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 205 G C 1.893 176.935 174.900 0.238 0.000 1.146 205 G CA 0.765 46.067 45.100 0.337 0.000 0.769 205 G HN 0.423 nan 8.290 nan 0.000 0.547 206 L N 0.193 121.603 121.223 0.312 0.000 1.994 206 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 206 L C 2.645 179.708 176.870 0.322 0.000 1.071 206 L CA 2.160 57.185 54.840 0.309 0.000 0.745 206 L CB -0.774 41.514 42.059 0.382 0.000 0.892 206 L HN 0.284 nan 8.230 nan 0.000 0.431 207 H N -1.404 117.814 119.070 0.246 0.000 2.387 207 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 207 H C 2.248 177.635 175.328 0.098 0.000 1.099 207 H CA 1.699 57.885 56.048 0.229 0.000 1.315 207 H CB -0.618 29.217 29.762 0.122 0.000 1.380 207 H HN 0.220 nan 8.280 nan 0.000 0.513 208 V N 0.645 120.560 119.914 0.002 0.000 2.343 208 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 208 V C 2.433 178.628 176.094 0.168 0.000 1.051 208 V CA 1.708 63.944 62.300 -0.107 0.000 1.036 208 V CB -0.463 31.198 31.823 -0.269 0.000 0.654 208 V HN 0.409 nan 8.190 nan 0.000 0.451 209 I N -0.462 120.210 120.570 0.170 0.000 2.179 209 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 209 I C 2.352 178.591 176.117 0.203 0.000 1.088 209 I CA 1.906 63.313 61.300 0.177 0.000 1.357 209 I CB -0.416 37.672 38.000 0.146 0.000 1.051 209 I HN 0.270 nan 8.210 nan 0.000 0.409 210 I N 0.955 121.661 120.570 0.226 0.000 2.127 210 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 210 I C 2.748 179.051 176.117 0.311 0.000 1.075 210 I CA 1.791 63.222 61.300 0.218 0.000 1.334 210 I CB -0.916 37.212 38.000 0.214 0.000 1.040 210 I HN 0.243 nan 8.210 nan 0.000 0.405 211 G N -0.098 109.031 108.800 0.548 0.000 2.442 211 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 211 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 211 G C 1.751 176.888 174.900 0.395 0.000 1.141 211 G CA 1.106 46.625 45.100 0.699 0.000 0.763 211 G HN 0.384 nan 8.290 nan 0.000 0.554 212 S N 0.334 116.249 115.700 0.359 0.000 2.368 212 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 212 S C 2.558 177.184 174.600 0.043 0.000 1.029 212 S CA 1.691 59.939 58.200 0.079 0.000 0.988 212 S CB -0.472 62.815 63.200 0.145 0.000 0.838 212 S HN 0.474 nan 8.310 nan 0.000 0.462 213 T N 2.339 116.963 114.554 0.117 0.000 2.708 213 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 213 T C 1.456 176.231 174.700 0.126 0.000 1.037 213 T CA 1.056 63.215 62.100 0.098 0.000 1.146 213 T CB -0.461 68.458 68.868 0.085 0.000 0.865 213 T HN 0.304 nan 8.240 nan 0.000 0.435 214 F N 1.930 121.824 119.950 -0.094 0.000 2.095 214 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 214 F C 2.035 177.742 175.800 -0.155 0.000 1.104 214 F CA 0.742 58.633 58.000 -0.181 0.000 1.232 214 F CB -0.977 37.880 39.000 -0.239 0.000 0.987 214 F HN 0.092 nan 8.300 nan 0.000 0.475 215 L N -0.466 120.733 121.223 -0.040 0.000 2.083 215 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 215 L C 2.527 179.373 176.870 -0.040 0.000 1.083 215 L CA 1.259 55.962 54.840 -0.228 0.000 0.752 215 L CB -0.634 41.143 42.059 -0.471 0.000 0.899 215 L HN 0.128 nan 8.230 nan 0.000 0.433 216 I N -1.085 119.493 120.570 0.013 0.000 2.286 216 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 216 I C 2.473 178.769 176.117 0.299 0.000 1.115 216 I CA 0.890 62.248 61.300 0.097 0.000 1.392 216 I CB -0.260 37.807 38.000 0.112 0.000 1.065 216 I HN 0.026 nan 8.210 nan 0.000 0.418 217 V N 0.420 120.491 119.914 0.262 0.000 2.261 217 V HA -0.340 3.780 4.120 -0.000 0.000 0.246 217 V C 2.618 178.889 176.094 0.295 0.000 1.047 217 V CA 2.024 64.493 62.300 0.281 0.000 1.015 217 V CB -0.565 31.364 31.823 0.178 0.000 0.642 217 V HN 0.567 nan 8.190 nan 0.000 0.446 218 C N -0.614 118.857 119.300 0.284 0.000 2.403 218 C HA -0.204 4.256 4.460 -0.000 0.000 0.279 218 C C 2.524 177.737 174.990 0.372 0.000 1.269 218 C CA 1.279 60.526 59.018 0.382 0.000 1.774 218 C CB -1.391 26.489 27.740 0.233 0.000 1.993 218 C HN 0.669 nan 8.230 nan 0.000 0.496 219 F N 0.606 120.599 119.950 0.070 0.000 2.075 219 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 219 F C 1.981 177.691 175.800 -0.149 0.000 1.113 219 F CA 1.759 59.709 58.000 -0.083 0.000 1.218 219 F CB -0.554 38.313 39.000 -0.222 0.000 0.984 219 F HN 0.158 nan 8.300 nan 0.000 0.472 220 F N 0.674 120.725 119.950 0.168 0.000 2.171 220 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 220 F C 2.533 178.193 175.800 -0.234 0.000 1.090 220 F CA 1.451 59.440 58.000 -0.019 0.000 1.293 220 F CB -0.715 38.326 39.000 0.068 0.000 1.013 220 F HN -0.149 nan 8.300 nan 0.000 0.486 221 R N -0.304 120.129 120.500 -0.112 0.000 2.092 221 R HA -0.199 4.141 4.340 -0.000 0.000 0.231 221 R C 2.152 178.120 176.300 -0.553 0.000 1.119 221 R CA 1.405 57.153 56.100 -0.587 0.000 0.970 221 R CB -0.450 29.480 30.300 -0.617 0.000 0.864 221 R HN 0.235 nan 8.270 nan 0.000 0.440 222 Q N 1.179 120.819 119.800 -0.268 0.000 2.167 222 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 222 Q C 1.870 177.616 176.000 -0.424 0.000 0.970 222 Q CA 1.342 57.029 55.803 -0.193 0.000 0.855 222 Q CB -0.226 28.478 28.738 -0.057 0.000 0.911 222 Q HN 0.330 nan 8.270 nan 0.000 0.438 223 L N -0.007 120.938 121.223 -0.463 0.000 2.083 223 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 223 L C 1.570 178.246 176.870 -0.323 0.000 1.083 223 L CA 1.460 56.024 54.840 -0.459 0.000 0.752 223 L CB -0.173 41.691 42.059 -0.325 0.000 0.899 223 L HN 0.219 nan 8.230 nan 0.000 0.433 224 K N -0.628 119.679 120.400 -0.156 0.000 2.437 224 K HA 0.069 4.389 4.320 -0.000 0.000 0.198 224 K C -0.261 176.614 176.600 0.458 0.000 1.024 224 K CA -0.156 56.227 56.287 0.160 0.000 1.148 224 K CB 0.220 32.786 32.500 0.108 0.000 0.860 224 K HN 0.025 nan 8.250 nan 0.000 0.515 225 F N -0.389 119.576 119.950 0.026 0.000 3.057 225 F HA -0.317 4.210 4.527 -0.000 0.000 0.287 225 F C 1.008 176.873 175.800 0.109 0.000 0.834 225 F CA 0.542 58.574 58.000 0.053 0.000 1.147 225 F CB -2.696 36.333 39.000 0.047 0.000 1.245 225 F HN 0.451 nan 8.300 nan 0.000 0.509 226 H N -1.840 117.182 119.070 -0.081 0.000 2.457 226 H HA -0.026 4.530 4.556 -0.000 0.000 0.294 226 H C 0.721 175.930 175.328 -0.198 0.000 1.064 226 H CA 0.599 56.528 56.048 -0.199 0.000 1.330 226 H CB 0.078 29.575 29.762 -0.441 0.000 1.395 226 H HN 0.096 nan 8.280 nan 0.000 0.541 227 F N 1.865 121.922 119.950 0.179 0.000 2.410 227 F HA 0.133 4.660 4.527 -0.000 0.000 0.348 227 F C 1.068 176.941 175.800 0.123 0.000 1.106 227 F CA -0.896 57.180 58.000 0.128 0.000 1.163 227 F CB 0.902 39.935 39.000 0.056 0.000 1.129 227 F HN -0.110 nan 8.300 nan 0.000 0.516 228 T N -1.700 113.062 114.554 0.346 0.000 2.934 228 T HA 0.266 4.616 4.350 -0.000 0.000 0.283 228 T C 1.117 175.971 174.700 0.257 0.000 1.005 228 T CA -0.232 62.011 62.100 0.239 0.000 1.041 228 T CB 1.336 70.319 68.868 0.191 0.000 1.042 228 T HN 0.600 nan 8.240 nan 0.000 0.505 229 S N 0.846 116.647 115.700 0.168 0.000 2.537 229 S HA -0.083 4.387 4.470 -0.000 0.000 0.240 229 S C 1.290 175.981 174.600 0.152 0.000 0.981 229 S CA 0.682 58.968 58.200 0.144 0.000 0.948 229 S CB -0.540 62.697 63.200 0.062 0.000 0.759 229 S HN 0.797 nan 8.310 nan 0.000 0.531 230 N N 0.027 118.793 118.700 0.110 0.000 2.211 230 N HA 0.067 4.807 4.740 -0.000 0.000 0.216 230 N C -0.772 174.680 175.510 -0.097 0.000 1.240 230 N CA 0.050 53.095 53.050 -0.008 0.000 0.895 230 N CB 0.705 39.199 38.487 0.011 0.000 1.102 230 N HN 0.631 nan 8.380 nan 0.000 0.498 231 H N 0.526 119.550 119.070 -0.077 0.000 2.887 231 H HA 0.191 4.747 4.556 -0.000 0.000 0.300 231 H C -0.483 174.902 175.328 0.095 0.000 1.038 231 H CA -0.337 55.691 56.048 -0.033 0.000 1.352 231 H CB 0.140 29.942 29.762 0.067 0.000 1.473 231 H HN 0.216 nan 8.280 nan 0.000 0.503 232 H N 4.018 123.347 119.070 0.432 0.000 3.237 232 H HA -0.039 4.517 4.556 -0.000 0.000 0.224 232 H C -0.037 175.389 175.328 0.162 0.000 1.370 232 H CA -0.422 55.794 56.048 0.280 0.000 1.112 232 H CB -0.898 28.753 29.762 -0.184 0.000 2.482 232 H HN 0.534 nan 8.280 nan 0.000 0.561 233 F N 2.839 122.930 119.950 0.235 0.000 2.147 233 F HA -0.149 4.378 4.527 -0.000 0.000 0.301 233 F C 2.343 178.169 175.800 0.044 0.000 1.084 233 F CA 2.173 60.217 58.000 0.074 0.000 1.268 233 F CB -0.037 39.013 39.000 0.084 0.000 1.009 233 F HN 0.405 nan 8.300 nan 0.000 0.486 234 G N -0.665 108.276 108.800 0.235 0.000 2.442 234 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 234 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 234 G C 1.535 176.346 174.900 -0.149 0.000 1.141 234 G CA 0.881 46.083 45.100 0.170 0.000 0.763 234 G HN 0.513 nan 8.290 nan 0.000 0.554 235 F N 1.023 120.706 119.950 -0.445 0.000 2.234 235 F HA 0.161 4.688 4.527 -0.000 0.000 0.296 235 F C 2.498 177.835 175.800 -0.771 0.000 1.089 235 F CA 1.382 58.956 58.000 -0.710 0.000 1.343 235 F CB 0.112 38.473 39.000 -1.065 0.000 1.040 235 F HN 0.187 nan 8.300 nan 0.000 0.498 236 E N 0.824 120.693 120.200 -0.551 0.000 2.070 236 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 236 E C 2.214 177.939 176.600 -1.458 0.000 1.004 236 E CA 1.762 57.599 56.400 -0.938 0.000 0.805 236 E CB -0.524 28.653 29.700 -0.872 0.000 0.744 236 E HN 0.459 nan 8.360 nan 0.000 0.451 237 A N 0.570 122.539 122.820 -1.418 0.000 1.855 237 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 237 A C 2.443 179.624 177.584 -0.673 0.000 1.191 237 A CA 2.070 53.544 52.037 -0.937 0.000 0.613 237 A CB -1.125 17.487 19.000 -0.647 0.000 0.829 237 A HN 0.367 nan 8.150 nan 0.000 0.442 238 A N -0.138 121.910 122.820 -1.288 0.000 1.948 238 A HA 0.061 4.381 4.320 -0.000 0.000 0.220 238 A C 2.467 179.595 177.584 -0.761 0.000 1.177 238 A CA 2.371 53.463 52.037 -1.574 0.000 0.636 238 A CB -0.966 16.847 19.000 -1.978 0.000 0.815 238 A HN 1.088 nan 8.150 nan 0.000 0.449 239 A N -1.446 120.850 122.820 -0.874 0.000 1.898 239 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 239 A C 1.962 179.434 177.584 -0.186 0.000 1.181 239 A CA 1.382 53.025 52.037 -0.657 0.000 0.620 239 A CB -0.742 17.772 19.000 -0.810 0.000 0.819 239 A HN 0.708 nan 8.150 nan 0.000 0.442 240 W N -1.210 119.964 121.300 -0.209 0.000 2.355 240 W HA -0.135 4.525 4.660 -0.000 0.000 0.309 240 W C 2.201 178.801 176.519 0.134 0.000 1.206 240 W CA 0.877 58.235 57.345 0.022 0.000 1.284 240 W CB -1.575 27.900 29.460 0.025 0.000 1.145 240 W HN 0.536 nan 8.180 nan 0.000 0.502 241 Y N -0.840 119.604 120.300 0.240 0.000 2.097 241 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 241 Y C 2.640 178.721 175.900 0.302 0.000 1.152 241 Y CA 2.163 60.422 58.100 0.264 0.000 1.136 241 Y CB -1.158 37.455 38.460 0.255 0.000 0.975 241 Y HN -0.019 nan 8.280 nan 0.000 0.498 242 W N 0.268 121.589 121.300 0.035 0.000 2.325 242 W HA -0.300 4.360 4.660 -0.000 0.000 0.299 242 W C 2.003 178.463 176.519 -0.098 0.000 1.215 242 W CA 2.202 59.471 57.345 -0.126 0.000 1.244 242 W CB -0.342 28.943 29.460 -0.291 0.000 1.140 242 W HN 0.308 nan 8.180 nan 0.000 0.523 243 H N -0.924 118.253 119.070 0.179 0.000 2.389 243 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 243 H C 1.903 177.231 175.328 -0.000 0.000 1.081 243 H CA 1.561 57.650 56.048 0.067 0.000 1.345 243 H CB -1.213 28.630 29.762 0.135 0.000 1.393 243 H HN 0.306 nan 8.280 nan 0.000 0.520 244 F N 1.121 121.056 119.950 -0.024 0.000 2.102 244 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 244 F C 2.221 177.854 175.800 -0.277 0.000 1.105 244 F CA 0.917 58.826 58.000 -0.152 0.000 1.239 244 F CB -0.588 38.296 39.000 -0.193 0.000 0.991 244 F HN -0.150 nan 8.300 nan 0.000 0.474 245 V N 1.019 120.670 119.914 -0.438 0.000 2.287 245 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 245 V C 2.281 178.075 176.094 -0.500 0.000 1.053 245 V CA 2.356 64.221 62.300 -0.726 0.000 1.027 245 V CB -0.786 30.577 31.823 -0.766 0.000 0.646 245 V HN 0.459 nan 8.190 nan 0.000 0.447 246 D N 0.130 120.260 120.400 -0.450 0.000 2.106 246 D HA -0.160 4.480 4.640 -0.000 0.000 0.191 246 D C 2.057 178.321 176.300 -0.060 0.000 0.997 246 D CA 1.838 55.683 54.000 -0.258 0.000 0.834 246 D CB -0.244 40.468 40.800 -0.146 0.000 0.956 246 D HN 0.257 nan 8.370 nan 0.000 0.448 247 V N 0.124 119.998 119.914 -0.067 0.000 2.407 247 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 247 V C 2.777 178.910 176.094 0.065 0.000 1.055 247 V CA 1.110 63.430 62.300 0.033 0.000 1.049 247 V CB -0.322 31.533 31.823 0.053 0.000 0.662 247 V HN 0.110 nan 8.190 nan 0.000 0.455 248 V N -0.493 119.285 119.914 -0.225 0.000 2.343 248 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 248 V C 2.124 178.246 176.094 0.046 0.000 1.051 248 V CA 2.410 64.556 62.300 -0.255 0.000 1.036 248 V CB -0.617 30.754 31.823 -0.753 0.000 0.654 248 V HN 0.828 nan 8.190 nan 0.000 0.451 249 W N 0.126 121.331 121.300 -0.158 0.000 2.374 249 W HA -0.156 4.504 4.660 -0.000 0.000 0.288 249 W C 1.984 178.481 176.519 -0.037 0.000 1.218 249 W CA 1.342 58.527 57.345 -0.267 0.000 1.245 249 W CB -0.175 29.118 29.460 -0.278 0.000 1.126 249 W HN 0.253 nan 8.180 nan 0.000 0.545 250 L N -0.323 120.931 121.223 0.052 0.000 2.046 250 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 250 L C 2.514 179.308 176.870 -0.127 0.000 1.077 250 L CA 1.485 56.285 54.840 -0.067 0.000 0.747 250 L CB -1.170 40.860 42.059 -0.048 0.000 0.896 250 L HN -0.155 nan 8.230 nan 0.000 0.432 251 F N -0.165 119.733 119.950 -0.086 0.000 2.186 251 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 251 F C 2.322 178.215 175.800 0.155 0.000 1.090 251 F CA 1.098 59.090 58.000 -0.014 0.000 1.307 251 F CB -0.409 38.449 39.000 -0.237 0.000 1.019 251 F HN -0.069 nan 8.300 nan 0.000 0.489 252 L N -1.515 119.837 121.223 0.214 0.000 1.994 252 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 252 L C 2.415 179.150 176.870 -0.226 0.000 1.071 252 L CA 1.618 56.416 54.840 -0.069 0.000 0.745 252 L CB -0.969 40.910 42.059 -0.300 0.000 0.892 252 L HN 0.132 nan 8.230 nan 0.000 0.431 253 Y N 0.293 120.158 120.300 -0.725 0.000 2.114 253 Y HA -0.291 4.259 4.550 -0.000 0.000 0.282 253 Y C 2.449 178.324 175.900 -0.041 0.000 1.165 253 Y CA 1.847 59.609 58.100 -0.564 0.000 1.148 253 Y CB -0.321 37.687 38.460 -0.753 0.000 0.972 253 Y HN -0.162 nan 8.280 nan 0.000 0.504 254 V N -0.882 119.107 119.914 0.124 0.000 2.358 254 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 254 V C 2.277 178.505 176.094 0.224 0.000 1.047 254 V CA 2.204 64.655 62.300 0.252 0.000 1.035 254 V CB -0.566 31.359 31.823 0.169 0.000 0.658 254 V HN 0.458 nan 8.190 nan 0.000 0.452 255 S N -0.526 115.266 115.700 0.154 0.000 2.356 255 S HA 0.094 4.564 4.470 -0.000 0.000 0.219 255 S C 1.838 176.387 174.600 -0.086 0.000 1.036 255 S CA 1.166 59.441 58.200 0.125 0.000 0.965 255 S CB -0.070 63.217 63.200 0.145 0.000 0.864 255 S HN 0.440 nan 8.310 nan 0.000 0.471 256 I N -0.265 120.081 120.570 -0.373 0.000 2.296 256 I HA -0.057 4.113 4.170 -0.000 0.000 0.242 256 I C 1.958 178.019 176.117 -0.093 0.000 1.087 256 I CA 1.174 62.178 61.300 -0.493 0.000 1.393 256 I CB -0.255 37.295 38.000 -0.750 0.000 1.093 256 I HN 0.246 nan 8.210 nan 0.000 0.421 257 Y N -0.953 119.256 120.300 -0.151 0.000 2.286 257 Y HA -0.212 4.338 4.550 -0.000 0.000 0.293 257 Y C 2.182 178.059 175.900 -0.039 0.000 1.124 257 Y CA 1.138 59.185 58.100 -0.089 0.000 1.178 257 Y CB -0.137 38.167 38.460 -0.261 0.000 1.010 257 Y HN 0.262 nan 8.280 nan 0.000 0.536 258 W N -0.852 120.353 121.300 -0.157 0.000 2.857 258 W HA -0.052 4.608 4.660 -0.000 0.000 0.301 258 W C 2.131 178.700 176.519 0.083 0.000 1.047 258 W CA -0.044 57.230 57.345 -0.117 0.000 1.671 258 W CB -1.515 27.811 29.460 -0.223 0.000 1.225 258 W HN 0.191 nan 8.180 nan 0.000 0.501 259 W N 1.630 122.935 121.300 0.009 0.000 2.325 259 W HA -0.090 4.570 4.660 -0.000 0.000 0.299 259 W C 1.914 178.496 176.519 0.105 0.000 1.215 259 W CA 2.629 59.934 57.345 -0.067 0.000 1.244 259 W CB -0.638 28.805 29.460 -0.028 0.000 1.140 259 W HN 0.036 nan 8.180 nan 0.000 0.523 260 G N 0.189 109.239 108.800 0.417 0.000 3.379 260 G HA2 0.230 4.190 3.960 -0.000 0.000 0.253 260 G HA3 0.230 4.190 3.960 -0.000 0.000 0.253 260 G C -0.094 175.037 174.900 0.385 0.000 1.262 260 G CA 0.291 45.648 45.100 0.428 0.000 0.959 260 G HN 0.211 nan 8.290 nan 0.000 0.524 261 S N 0.000 115.798 115.700 0.163 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.262 58.200 0.103 0.000 1.107 261 S CB 0.000 63.278 63.200 0.130 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517