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 2wqt_1_A DATA FIRST_RESID 0 DATA SEQUENCE LMTKHTLEQL AADLRRAAEQ GEAIAPLRDL IGIDNAEAAY AIQHINVQHD DATA SEQUENCE VAQGRRVVGR KVGLTHPKVQ QQLGVDQPDF GTLFADMCYG DNEIIPFSRV DATA SEQUENCE LQPRIEAEIA LVLNRDLPAT DITFDELYNA IEWVLPALEV VGSRIRDWSI DATA SEQUENCE QFVDTVADNA SCGVYVIGGP AQRPAGLDLK NCAMKMTRNN EEVSSGRGSE DATA SEQUENCE CLGHPLNAAV WLARKMASLG EPLRTGDIIL TGALGPMVAV NAGDRFEAHI DATA SEQUENCE EGIGSVAATF SS 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.894 176.870 0.041 0.000 1.165 0 L CA 0.000 54.863 54.840 0.038 0.000 0.813 0 L CB 0.000 42.080 42.059 0.035 0.000 0.961 1 M N 0.300 119.923 119.600 0.038 0.000 2.299 1 M HA 0.086 4.566 4.480 0.000 0.000 0.264 1 M C 2.220 178.552 176.300 0.054 0.000 1.095 1 M CA 2.340 57.664 55.300 0.039 0.000 1.165 1 M CB -0.514 32.104 32.600 0.031 0.000 1.349 1 M HN 0.391 nan 8.290 nan 0.000 0.446 2 T N -3.057 111.527 114.554 0.049 0.000 3.107 2 T HA 0.071 4.421 4.350 0.000 0.000 0.249 2 T C 1.650 176.382 174.700 0.054 0.000 1.096 2 T CA 0.357 62.486 62.100 0.049 0.000 1.012 2 T CB -0.093 68.795 68.868 0.034 0.000 0.977 2 T HN 0.306 nan 8.240 nan 0.000 0.527 3 K N 1.038 121.478 120.400 0.067 0.000 2.063 3 K HA -0.267 4.054 4.320 0.000 0.000 0.208 3 K C 2.262 178.911 176.600 0.082 0.000 1.048 3 K CA 1.647 57.975 56.287 0.069 0.000 0.928 3 K CB -0.329 32.214 32.500 0.071 0.000 0.713 3 K HN 0.508 nan 8.250 nan 0.000 0.442 4 H N 0.052 119.131 119.070 0.015 0.000 2.353 4 H HA -0.049 4.508 4.556 0.000 0.000 0.300 4 H C 1.498 176.829 175.328 0.006 0.000 1.090 4 H CA 2.467 58.521 56.048 0.011 0.000 1.327 4 H CB -0.329 29.438 29.762 0.009 0.000 1.383 4 H HN 0.238 nan 8.280 nan 0.000 0.508 5 T N 0.907 115.423 114.554 -0.065 0.000 2.788 5 T HA -0.115 4.235 4.350 0.000 0.000 0.268 5 T C 1.950 176.585 174.700 -0.108 0.000 1.044 5 T CA 1.167 63.200 62.100 -0.112 0.000 1.139 5 T CB -0.251 68.606 68.868 -0.019 0.000 0.867 5 T HN 0.103 nan 8.240 nan 0.000 0.454 6 L N 1.347 122.536 121.223 -0.057 0.000 2.017 6 L HA -0.016 4.324 4.340 0.000 0.000 0.208 6 L C 2.630 179.462 176.870 -0.062 0.000 1.073 6 L CA 1.539 56.355 54.840 -0.040 0.000 0.745 6 L CB -0.992 41.068 42.059 0.002 0.000 0.894 6 L HN 0.198 nan 8.230 nan 0.000 0.432 7 E N -0.489 119.666 120.200 -0.075 0.000 2.085 7 E HA -0.252 4.098 4.350 0.000 0.000 0.194 7 E C 2.130 178.652 176.600 -0.130 0.000 0.994 7 E CA 1.143 57.493 56.400 -0.083 0.000 0.801 7 E CB -0.151 29.512 29.700 -0.061 0.000 0.743 7 E HN 0.626 nan 8.360 nan 0.000 0.453 8 Q N 0.219 119.896 119.800 -0.204 0.000 2.050 8 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 8 Q C 2.532 178.457 176.000 -0.125 0.000 0.980 8 Q CA 0.983 56.673 55.803 -0.188 0.000 0.840 8 Q CB -0.121 28.472 28.738 -0.241 0.000 0.898 8 Q HN 0.271 nan 8.270 nan 0.000 0.424 9 L N 0.045 121.201 121.223 -0.111 0.000 2.056 9 L HA -0.164 4.177 4.340 0.000 0.000 0.207 9 L C 2.538 179.352 176.870 -0.093 0.000 1.078 9 L CA 0.839 55.624 54.840 -0.091 0.000 0.749 9 L CB -0.654 41.358 42.059 -0.079 0.000 0.901 9 L HN 0.214 nan 8.230 nan 0.000 0.433 10 A N 0.298 123.064 122.820 -0.090 0.000 1.908 10 A HA -0.222 4.098 4.320 0.000 0.000 0.218 10 A C 2.540 180.052 177.584 -0.120 0.000 1.181 10 A CA 1.947 53.928 52.037 -0.093 0.000 0.627 10 A CB -0.722 18.234 19.000 -0.074 0.000 0.818 10 A HN 0.411 nan 8.150 nan 0.000 0.445 11 A N -0.179 122.568 122.820 -0.122 0.000 1.930 11 A HA -0.163 4.157 4.320 0.000 0.000 0.217 11 A C 1.763 179.280 177.584 -0.112 0.000 1.175 11 A CA 1.827 53.785 52.037 -0.131 0.000 0.627 11 A CB -0.570 18.364 19.000 -0.110 0.000 0.815 11 A HN 0.469 nan 8.150 nan 0.000 0.443 12 D N -0.176 120.166 120.400 -0.098 0.000 2.123 12 D HA -0.130 4.510 4.640 0.000 0.000 0.196 12 D C 1.744 177.988 176.300 -0.092 0.000 0.992 12 D CA 0.928 54.876 54.000 -0.087 0.000 0.833 12 D CB -0.304 40.448 40.800 -0.081 0.000 0.954 12 D HN 0.247 nan 8.370 nan 0.000 0.455 13 L N 0.876 122.039 121.223 -0.101 0.000 2.083 13 L HA -0.072 4.268 4.340 0.000 0.000 0.209 13 L C 2.354 179.162 176.870 -0.104 0.000 1.083 13 L CA 1.353 56.131 54.840 -0.104 0.000 0.752 13 L CB -0.597 41.398 42.059 -0.106 0.000 0.899 13 L HN -0.019 nan 8.230 nan 0.000 0.433 14 R N -1.116 119.313 120.500 -0.119 0.000 2.075 14 R HA -0.132 4.208 4.340 0.000 0.000 0.232 14 R C 2.325 178.566 176.300 -0.100 0.000 1.126 14 R CA 1.187 57.210 56.100 -0.127 0.000 0.963 14 R CB -0.248 29.934 30.300 -0.197 0.000 0.858 14 R HN 0.265 nan 8.270 nan 0.000 0.435 15 R N 0.693 121.138 120.500 -0.092 0.000 2.081 15 R HA -0.096 4.244 4.340 0.000 0.000 0.235 15 R C 2.186 178.447 176.300 -0.064 0.000 1.131 15 R CA 1.391 57.449 56.100 -0.070 0.000 0.960 15 R CB -0.226 30.036 30.300 -0.064 0.000 0.856 15 R HN 0.195 nan 8.270 nan 0.000 0.436 16 A N 0.798 123.574 122.820 -0.073 0.000 1.892 16 A HA -0.212 4.108 4.320 0.000 0.000 0.218 16 A C 2.361 179.903 177.584 -0.070 0.000 1.188 16 A CA 2.041 54.034 52.037 -0.074 0.000 0.631 16 A CB -0.951 17.995 19.000 -0.089 0.000 0.822 16 A HN 0.557 nan 8.150 nan 0.000 0.447 17 A N -0.583 122.194 122.820 -0.072 0.000 1.873 17 A HA -0.131 4.189 4.320 0.000 0.000 0.215 17 A C 1.905 179.460 177.584 -0.049 0.000 1.186 17 A CA 1.599 53.599 52.037 -0.062 0.000 0.616 17 A CB -0.563 18.401 19.000 -0.061 0.000 0.823 17 A HN 0.625 nan 8.150 nan 0.000 0.442 18 E N -0.508 119.663 120.200 -0.048 0.000 2.118 18 E HA -0.224 4.126 4.350 0.000 0.000 0.195 18 E C 2.068 178.650 176.600 -0.030 0.000 0.992 18 E CA 1.488 57.865 56.400 -0.037 0.000 0.804 18 E CB -0.113 29.565 29.700 -0.037 0.000 0.741 18 E HN 0.721 nan 8.360 nan 0.000 0.458 19 Q N -1.131 118.649 119.800 -0.035 0.000 2.384 19 Q HA 0.092 4.432 4.340 0.000 0.000 0.207 19 Q C 0.832 176.816 176.000 -0.027 0.000 0.904 19 Q CA 0.365 56.151 55.803 -0.028 0.000 0.933 19 Q CB 1.053 29.773 28.738 -0.030 0.000 1.077 19 Q HN 0.362 nan 8.270 nan 0.000 0.522 20 G N 2.067 110.846 108.800 -0.036 0.000 2.249 20 G HA2 -0.291 3.669 3.960 0.000 0.000 0.273 20 G HA3 -0.291 3.669 3.960 0.000 0.000 0.273 20 G C -0.423 174.453 174.900 -0.039 0.000 1.036 20 G CA 0.444 45.520 45.100 -0.040 0.000 0.824 20 G HN 0.324 nan 8.290 nan 0.000 0.504 21 E N -0.083 120.090 120.200 -0.044 0.000 2.216 21 E HA 0.605 4.956 4.350 0.000 0.000 0.260 21 E C 0.466 177.032 176.600 -0.057 0.000 0.880 21 E CA -0.217 56.158 56.400 -0.042 0.000 0.765 21 E CB 1.479 31.160 29.700 -0.032 0.000 1.174 21 E HN 0.610 nan 8.360 nan 0.000 0.417 22 A N 3.778 126.560 122.820 -0.063 0.000 2.407 22 A HA 0.486 4.806 4.320 0.000 0.000 0.248 22 A C 0.241 177.781 177.584 -0.073 0.000 1.082 22 A CA -0.279 51.706 52.037 -0.085 0.000 0.785 22 A CB 0.015 18.957 19.000 -0.097 0.000 1.020 22 A HN 0.694 nan 8.150 nan 0.000 0.489 23 I N -1.057 119.461 120.570 -0.086 0.000 3.076 23 I HA 0.809 4.979 4.170 0.000 0.000 0.313 23 I C 0.458 176.532 176.117 -0.072 0.000 1.053 23 I CA -1.135 60.122 61.300 -0.072 0.000 1.048 23 I CB 1.699 39.654 38.000 -0.074 0.000 1.264 23 I HN 0.652 nan 8.210 nan 0.000 0.498 24 A N 2.481 125.267 122.820 -0.057 0.000 2.386 24 A HA 0.547 4.867 4.320 0.000 0.000 0.248 24 A C -2.327 175.222 177.584 -0.059 0.000 1.082 24 A CA -1.135 50.873 52.037 -0.050 0.000 0.789 24 A CB -0.936 18.042 19.000 -0.036 0.000 1.025 24 A HN 0.638 nan 8.150 nan 0.000 0.490 25 P HA 0.052 nan 4.420 nan 0.000 0.266 25 P C 0.295 177.563 177.300 -0.053 0.000 1.195 25 P CA -0.159 62.906 63.100 -0.058 0.000 0.768 25 P CB 0.291 31.967 31.700 -0.041 0.000 0.838 26 L N 2.739 123.924 121.223 -0.063 0.000 2.509 26 L HA 0.053 4.393 4.340 0.000 0.000 0.222 26 L C 2.371 179.216 176.870 -0.041 0.000 1.123 26 L CA 1.040 55.846 54.840 -0.057 0.000 0.856 26 L CB -1.251 40.763 42.059 -0.075 0.000 0.985 26 L HN 0.423 nan 8.230 nan 0.000 0.456 27 R N 0.149 120.629 120.500 -0.033 0.000 2.103 27 R HA -0.209 4.131 4.340 0.000 0.000 0.242 27 R C 1.246 177.542 176.300 -0.006 0.000 1.142 27 R CA 2.179 58.270 56.100 -0.015 0.000 0.960 27 R CB -0.976 29.321 30.300 -0.004 0.000 0.858 27 R HN 0.317 nan 8.270 nan 0.000 0.439 28 D N 0.962 121.357 120.400 -0.008 0.000 2.224 28 D HA -0.078 4.562 4.640 0.000 0.000 0.205 28 D C 1.776 178.073 176.300 -0.004 0.000 0.965 28 D CA 0.772 54.770 54.000 -0.003 0.000 0.852 28 D CB -0.049 40.748 40.800 -0.004 0.000 0.947 28 D HN 0.172 nan 8.370 nan 0.000 0.494 29 L N 0.334 121.550 121.223 -0.011 0.000 2.240 29 L HA 0.068 4.409 4.340 0.000 0.000 0.211 29 L C 2.075 178.941 176.870 -0.007 0.000 1.106 29 L CA 0.866 55.699 54.840 -0.011 0.000 0.793 29 L CB -0.274 41.772 42.059 -0.021 0.000 0.927 29 L HN 0.254 nan 8.230 nan 0.000 0.446 30 I N -4.569 115.997 120.570 -0.007 0.000 4.187 30 I HA 0.529 4.699 4.170 0.000 0.000 0.326 30 I C 0.652 176.776 176.117 0.013 0.000 1.302 30 I CA 0.181 61.482 61.300 0.000 0.000 1.196 30 I CB 0.125 38.120 38.000 -0.008 0.000 1.095 30 I HN 0.099 nan 8.210 nan 0.000 0.411 31 G N 2.489 111.297 108.800 0.013 0.000 3.225 31 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 31 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 31 G C 0.007 174.926 174.900 0.032 0.000 1.105 31 G CA -0.108 45.005 45.100 0.021 0.000 0.831 31 G HN 0.341 nan 8.290 nan 0.000 0.578 32 I N 0.482 121.070 120.570 0.031 0.000 2.300 32 I HA -0.155 4.015 4.170 0.000 0.000 0.252 32 I C 1.479 177.636 176.117 0.067 0.000 1.119 32 I CA 2.274 63.600 61.300 0.043 0.000 1.384 32 I CB 0.161 38.180 38.000 0.033 0.000 1.062 32 I HN 0.614 nan 8.210 nan 0.000 0.426 33 D N -0.518 119.916 120.400 0.056 0.000 2.980 33 D HA 0.068 4.708 4.640 0.000 0.000 0.333 33 D C -0.188 176.160 176.300 0.079 0.000 1.356 33 D CA -0.288 53.752 54.000 0.067 0.000 0.847 33 D CB -0.830 39.983 40.800 0.021 0.000 1.122 33 D HN 0.091 nan 8.370 nan 0.000 0.475 34 N N 0.997 119.750 118.700 0.088 0.000 3.083 34 N HA 0.279 5.019 4.740 0.000 0.000 0.260 34 N C 0.997 176.586 175.510 0.132 0.000 1.163 34 N CA -0.171 52.933 53.050 0.090 0.000 1.060 34 N CB 0.859 39.382 38.487 0.059 0.000 1.345 34 N HN 0.222 nan 8.380 nan 0.000 0.515 35 A N 2.056 124.997 122.820 0.202 0.000 1.902 35 A HA -0.165 4.155 4.320 0.000 0.000 0.217 35 A C 1.940 179.697 177.584 0.289 0.000 1.181 35 A CA 1.447 53.679 52.037 0.325 0.000 0.623 35 A CB -0.484 18.786 19.000 0.449 0.000 0.818 35 A HN 0.714 nan 8.150 nan 0.000 0.443 36 E N -0.087 120.247 120.200 0.223 0.000 2.097 36 E HA -0.197 4.153 4.350 0.000 0.000 0.196 36 E C 2.067 178.755 176.600 0.147 0.000 1.000 36 E CA 1.350 57.862 56.400 0.187 0.000 0.804 36 E CB -0.275 29.494 29.700 0.115 0.000 0.740 36 E HN 0.552 nan 8.360 nan 0.000 0.454 37 A N 1.004 123.882 122.820 0.096 0.000 1.898 37 A HA -0.018 4.302 4.320 0.000 0.000 0.216 37 A C 2.415 180.012 177.584 0.021 0.000 1.181 37 A CA 1.638 53.708 52.037 0.055 0.000 0.620 37 A CB -0.795 18.226 19.000 0.035 0.000 0.819 37 A HN 0.425 nan 8.150 nan 0.000 0.442 38 A N -1.249 121.556 122.820 -0.024 0.000 1.908 38 A HA -0.157 4.163 4.320 0.000 0.000 0.218 38 A C 2.102 179.562 177.584 -0.206 0.000 1.181 38 A CA 1.652 53.592 52.037 -0.161 0.000 0.627 38 A CB -0.909 17.920 19.000 -0.284 0.000 0.818 38 A HN 0.624 nan 8.150 nan 0.000 0.445 39 Y N -0.305 119.958 120.300 -0.061 0.000 2.293 39 Y HA -0.098 4.452 4.550 0.000 0.000 0.291 39 Y C 2.870 178.777 175.900 0.012 0.000 1.137 39 Y CA 0.854 58.913 58.100 -0.068 0.000 1.202 39 Y CB -0.187 38.249 38.460 -0.039 0.000 0.990 39 Y HN 0.367 nan 8.280 nan 0.000 0.537 40 A N 0.188 123.105 122.820 0.162 0.000 1.898 40 A HA -0.155 4.165 4.320 0.000 0.000 0.216 40 A C 2.145 179.807 177.584 0.130 0.000 1.181 40 A CA 1.558 53.682 52.037 0.144 0.000 0.620 40 A CB -0.932 18.125 19.000 0.096 0.000 0.819 40 A HN 0.483 nan 8.150 nan 0.000 0.442 41 I N -0.654 119.947 120.570 0.051 0.000 2.179 41 I HA -0.317 3.853 4.170 0.000 0.000 0.242 41 I C 2.811 178.940 176.117 0.019 0.000 1.088 41 I CA 1.823 63.129 61.300 0.010 0.000 1.357 41 I CB -0.404 37.569 38.000 -0.046 0.000 1.051 41 I HN 0.517 nan 8.210 nan 0.000 0.409 42 Q N 0.389 120.194 119.800 0.007 0.000 2.061 42 Q HA -0.326 4.015 4.340 0.000 0.000 0.204 42 Q C 2.265 178.340 176.000 0.125 0.000 0.984 42 Q CA 2.208 58.028 55.803 0.029 0.000 0.846 42 Q CB -0.179 28.546 28.738 -0.023 0.000 0.902 42 Q HN 0.556 nan 8.270 nan 0.000 0.421 43 H N 0.303 119.427 119.070 0.091 0.000 2.321 43 H HA -0.124 4.432 4.556 0.000 0.000 0.300 43 H C 1.935 177.325 175.328 0.103 0.000 1.087 43 H CA 2.125 58.245 56.048 0.119 0.000 1.319 43 H CB -0.136 29.700 29.762 0.124 0.000 1.379 43 H HN 0.260 nan 8.280 nan 0.000 0.501 44 I N 0.736 121.361 120.570 0.092 0.000 2.113 44 I HA -0.328 3.842 4.170 0.000 0.000 0.242 44 I C 1.822 177.948 176.117 0.014 0.000 1.064 44 I CA 1.481 62.801 61.300 0.034 0.000 1.320 44 I CB -1.047 36.979 38.000 0.043 0.000 1.028 44 I HN 0.414 nan 8.210 nan 0.000 0.406 45 N N 0.651 119.363 118.700 0.020 0.000 2.188 45 N HA -0.082 4.659 4.740 0.000 0.000 0.184 45 N C 2.011 177.581 175.510 0.099 0.000 1.018 45 N CA 0.798 53.864 53.050 0.027 0.000 0.858 45 N CB -0.363 38.122 38.487 -0.004 0.000 0.989 45 N HN 0.175 nan 8.380 nan 0.000 0.426 46 V N 1.041 121.026 119.914 0.118 0.000 2.307 46 V HA -0.198 3.923 4.120 0.000 0.000 0.245 46 V C 2.405 178.576 176.094 0.127 0.000 1.045 46 V CA 1.452 63.893 62.300 0.234 0.000 1.024 46 V CB -0.461 31.474 31.823 0.186 0.000 0.651 46 V HN 0.194 nan 8.190 nan 0.000 0.449 47 Q N -0.358 119.413 119.800 -0.048 0.000 2.096 47 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 47 Q C 2.110 178.121 176.000 0.018 0.000 0.982 47 Q CA 2.267 58.027 55.803 -0.072 0.000 0.850 47 Q CB -0.582 28.042 28.738 -0.190 0.000 0.901 47 Q HN 0.865 nan 8.270 nan 0.000 0.422 48 H N -0.350 118.694 119.070 -0.044 0.000 2.321 48 H HA -0.111 4.445 4.556 0.000 0.000 0.300 48 H C 1.166 176.462 175.328 -0.052 0.000 1.087 48 H CA 2.019 58.044 56.048 -0.039 0.000 1.319 48 H CB 0.120 29.858 29.762 -0.039 0.000 1.379 48 H HN 0.245 nan 8.280 nan 0.000 0.501 49 D N -0.347 120.101 120.400 0.079 0.000 2.144 49 D HA -0.126 4.514 4.640 0.000 0.000 0.200 49 D C 2.414 178.659 176.300 -0.091 0.000 0.978 49 D CA 1.078 55.032 54.000 -0.077 0.000 0.833 49 D CB -0.340 40.288 40.800 -0.287 0.000 0.961 49 D HN 0.267 nan 8.370 nan 0.000 0.470 50 V N 1.293 121.218 119.914 0.018 0.000 2.407 50 V HA -0.237 3.883 4.120 0.000 0.000 0.248 50 V C 2.437 178.519 176.094 -0.019 0.000 1.055 50 V CA 1.755 64.084 62.300 0.050 0.000 1.049 50 V CB -0.747 31.133 31.823 0.095 0.000 0.662 50 V HN 0.204 nan 8.190 nan 0.000 0.455 51 A N -0.631 122.150 122.820 -0.066 0.000 2.070 51 A HA -0.224 4.096 4.320 0.000 0.000 0.220 51 A C 1.978 179.491 177.584 -0.118 0.000 1.159 51 A CA 1.403 53.382 52.037 -0.097 0.000 0.656 51 A CB -0.354 18.562 19.000 -0.140 0.000 0.800 51 A HN 0.701 nan 8.150 nan 0.000 0.453 52 Q N -1.434 118.282 119.800 -0.140 0.000 2.280 52 Q HA 0.332 4.672 4.340 0.000 0.000 0.202 52 Q C 0.953 176.907 176.000 -0.078 0.000 0.903 52 Q CA 0.270 56.002 55.803 -0.119 0.000 0.948 52 Q CB 0.232 28.888 28.738 -0.137 0.000 1.058 52 Q HN 0.800 nan 8.270 nan 0.000 0.493 53 G N 1.864 110.631 108.800 -0.054 0.000 2.157 53 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 53 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 53 G C 0.108 175.000 174.900 -0.013 0.000 0.979 53 G CA -0.240 44.844 45.100 -0.026 0.000 0.650 53 G HN 0.289 nan 8.290 nan 0.000 0.529 54 R N 0.480 120.956 120.500 -0.040 0.000 2.537 54 R HA 0.404 4.744 4.340 0.000 0.000 0.280 54 R C 0.649 177.047 176.300 0.164 0.000 1.058 54 R CA -0.318 55.761 56.100 -0.036 0.000 1.057 54 R CB 0.294 30.399 30.300 -0.324 0.000 0.973 54 R HN 0.330 nan 8.270 nan 0.000 0.438 55 R N 3.700 124.341 120.500 0.235 0.000 2.229 55 R HA 0.198 4.538 4.340 0.000 0.000 0.332 55 R C -0.933 175.547 176.300 0.301 0.000 0.989 55 R CA -0.564 55.674 56.100 0.229 0.000 0.842 55 R CB 1.084 31.457 30.300 0.122 0.000 1.119 55 R HN 0.343 nan 8.270 nan 0.000 0.456 56 V N 6.269 126.284 119.914 0.168 0.000 2.572 56 V HA -0.002 4.118 4.120 0.000 0.000 0.291 56 V C 1.150 177.229 176.094 -0.025 0.000 1.039 56 V CA 0.168 62.426 62.300 -0.070 0.000 1.055 56 V CB 1.314 33.067 31.823 -0.116 0.000 0.969 56 V HN 0.814 nan 8.190 nan 0.000 0.482 57 V N 1.602 121.488 119.914 -0.047 0.000 3.604 57 V HA 0.817 4.937 4.120 0.000 0.000 0.277 57 V C 0.657 176.733 176.094 -0.031 0.000 1.399 57 V CA 0.846 63.148 62.300 0.004 0.000 1.034 57 V CB 0.002 31.871 31.823 0.076 0.000 0.824 57 V HN 1.110 nan 8.190 nan 0.000 0.439 58 G N 0.329 109.078 108.800 -0.084 0.000 2.360 58 G HA2 0.488 4.448 3.960 0.000 0.000 0.276 58 G HA3 0.488 4.448 3.960 0.000 0.000 0.276 58 G C -1.774 173.061 174.900 -0.107 0.000 1.256 58 G CA -0.846 44.199 45.100 -0.092 0.000 0.890 58 G HN 0.256 nan 8.290 nan 0.000 0.486 59 R N -0.151 120.300 120.500 -0.082 0.000 2.867 59 R HA 0.658 4.998 4.340 0.000 0.000 0.268 59 R C -0.921 175.377 176.300 -0.003 0.000 1.014 59 R CA -0.931 55.158 56.100 -0.018 0.000 0.946 59 R CB 2.141 32.435 30.300 -0.010 0.000 1.208 59 R HN 0.684 nan 8.270 nan 0.000 0.477 60 K N 1.475 121.921 120.400 0.077 0.000 2.270 60 K HA 0.370 4.690 4.320 0.000 0.000 0.255 60 K C -1.142 175.567 176.600 0.181 0.000 0.936 60 K CA -0.506 55.825 56.287 0.073 0.000 0.809 60 K CB 1.858 34.383 32.500 0.042 0.000 1.131 60 K HN 0.331 nan 8.250 nan 0.000 0.427 61 V N 2.926 122.934 119.914 0.156 0.000 2.394 61 V HA 0.539 4.660 4.120 0.000 0.000 0.282 61 V C 0.683 176.842 176.094 0.108 0.000 1.031 61 V CA -0.527 61.888 62.300 0.192 0.000 0.881 61 V CB 1.200 33.132 31.823 0.183 0.000 0.982 61 V HN 0.915 nan 8.190 nan 0.000 0.451 62 G N 2.836 111.690 108.800 0.091 0.000 2.685 62 G HA2 0.634 4.594 3.960 0.000 0.000 0.298 62 G HA3 0.634 4.594 3.960 0.000 0.000 0.298 62 G C -0.370 174.545 174.900 0.025 0.000 1.277 62 G CA -1.171 43.962 45.100 0.055 0.000 0.986 62 G HN 0.886 nan 8.290 nan 0.000 0.487 63 L N -0.503 120.744 121.223 0.040 0.000 3.713 63 L HA -0.238 4.103 4.340 0.000 0.000 0.499 63 L C 1.609 178.493 176.870 0.025 0.000 1.281 63 L CA 0.505 55.373 54.840 0.046 0.000 0.796 63 L CB -2.190 39.920 42.059 0.084 0.000 1.535 63 L HN 0.803 nan 8.230 nan 0.000 0.851 64 T N -5.607 108.999 114.554 0.086 0.000 3.060 64 T HA 0.074 4.424 4.350 0.000 0.000 0.249 64 T C 0.773 175.528 174.700 0.093 0.000 1.079 64 T CA 0.089 62.222 62.100 0.056 0.000 1.013 64 T CB -0.007 68.897 68.868 0.059 0.000 0.975 64 T HN 0.546 nan 8.240 nan 0.000 0.518 65 H N 2.224 121.278 119.070 -0.027 0.000 2.668 65 H HA 0.191 4.747 4.556 0.000 0.000 0.303 65 H C -1.836 173.480 175.328 -0.021 0.000 1.074 65 H CA -2.144 53.893 56.048 -0.019 0.000 1.406 65 H CB 1.779 31.534 29.762 -0.012 0.000 1.442 65 H HN 0.107 nan 8.280 nan 0.000 0.482 66 P HA -0.125 nan 4.420 nan 0.000 0.222 66 P C 1.418 178.740 177.300 0.037 0.000 1.147 66 P CA 1.133 64.247 63.100 0.023 0.000 0.790 66 P CB 0.363 32.061 31.700 -0.003 0.000 0.780 67 K N -0.305 120.133 120.400 0.063 0.000 1.978 67 K HA -0.112 4.208 4.320 0.000 0.000 0.214 67 K C 1.859 178.486 176.600 0.044 0.000 1.049 67 K CA 1.562 57.880 56.287 0.052 0.000 0.939 67 K CB -0.854 31.684 32.500 0.064 0.000 0.721 67 K HN -0.090 nan 8.250 nan 0.000 0.441 68 V N 1.766 121.714 119.914 0.057 0.000 2.469 68 V HA -0.293 3.827 4.120 0.000 0.000 0.251 68 V C 2.272 178.393 176.094 0.045 0.000 1.064 68 V CA 1.716 64.038 62.300 0.036 0.000 1.066 68 V CB -0.587 31.244 31.823 0.013 0.000 0.667 68 V HN 0.395 nan 8.190 nan 0.000 0.461 69 Q N -0.760 119.065 119.800 0.043 0.000 2.050 69 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 69 Q C 2.510 178.514 176.000 0.007 0.000 0.980 69 Q CA 1.555 57.371 55.803 0.022 0.000 0.840 69 Q CB -0.233 28.503 28.738 -0.003 0.000 0.898 69 Q HN 0.560 nan 8.270 nan 0.000 0.424 70 Q N 0.672 120.477 119.800 0.008 0.000 2.020 70 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 70 Q C 1.818 177.824 176.000 0.009 0.000 0.982 70 Q CA 1.346 57.150 55.803 0.002 0.000 0.838 70 Q CB -0.479 28.262 28.738 0.004 0.000 0.899 70 Q HN 0.455 nan 8.270 nan 0.000 0.423 71 Q N -0.141 119.670 119.800 0.018 0.000 2.576 71 Q HA -0.141 4.200 4.340 0.000 0.000 0.218 71 Q C 0.270 176.290 176.000 0.033 0.000 0.983 71 Q CA 0.663 56.479 55.803 0.022 0.000 0.920 71 Q CB 0.227 28.977 28.738 0.021 0.000 0.973 71 Q HN 0.167 nan 8.270 nan 0.000 0.528 72 L N -1.614 119.631 121.223 0.038 0.000 3.086 72 L HA 0.340 4.680 4.340 0.000 0.000 0.274 72 L C 0.829 177.721 176.870 0.038 0.000 1.184 72 L CA 0.820 55.697 54.840 0.061 0.000 1.002 72 L CB 1.268 43.393 42.059 0.110 0.000 1.383 72 L HN 0.213 nan 8.230 nan 0.000 0.582 73 G N -0.030 108.770 108.800 0.001 0.000 2.132 73 G HA2 -0.172 3.788 3.960 0.000 0.000 0.234 73 G HA3 -0.172 3.788 3.960 0.000 0.000 0.234 73 G C 0.091 174.940 174.900 -0.086 0.000 0.989 73 G CA 0.187 45.269 45.100 -0.029 0.000 0.676 73 G HN 0.335 nan 8.290 nan 0.000 0.522 74 V N -2.954 116.895 119.914 -0.108 0.000 3.141 74 V HA 0.883 5.003 4.120 0.000 0.000 0.312 74 V C 0.284 176.310 176.094 -0.113 0.000 1.157 74 V CA -0.146 62.044 62.300 -0.183 0.000 1.041 74 V CB 2.101 33.675 31.823 -0.415 0.000 1.071 74 V HN 0.240 nan 8.190 nan 0.000 0.441 75 D N -1.445 118.888 120.400 -0.113 0.000 2.503 75 D HA 0.186 4.826 4.640 0.000 0.000 0.218 75 D C 0.280 176.537 176.300 -0.072 0.000 1.183 75 D CA -0.076 53.884 54.000 -0.068 0.000 0.827 75 D CB 0.352 41.129 40.800 -0.039 0.000 1.034 75 D HN 0.472 nan 8.370 nan 0.000 0.510 76 Q N 0.938 120.676 119.800 -0.103 0.000 2.257 76 Q HA 0.407 4.747 4.340 0.000 0.000 0.262 76 Q C -2.363 173.539 176.000 -0.165 0.000 0.997 76 Q CA -1.701 54.050 55.803 -0.086 0.000 0.873 76 Q CB 2.583 31.352 28.738 0.051 0.000 1.312 76 Q HN 0.111 nan 8.270 nan 0.000 0.450 77 P HA 0.272 nan 4.420 nan 0.000 0.341 77 P C -0.829 176.359 177.300 -0.187 0.000 1.332 77 P CA -0.159 62.668 63.100 -0.455 0.000 0.769 77 P CB 0.786 31.984 31.700 -0.836 0.000 1.726 78 D N -2.238 118.095 120.400 -0.113 0.000 2.756 78 D HA 0.530 5.170 4.640 0.000 0.000 0.226 78 D C -1.551 175.025 176.300 0.459 0.000 1.186 78 D CA -0.423 53.731 54.000 0.255 0.000 0.845 78 D CB 1.260 42.117 40.800 0.096 0.000 1.610 78 D HN 0.261 nan 8.370 nan 0.000 0.465 79 F N 0.305 120.540 119.950 0.475 0.000 2.576 79 F HA 0.913 5.440 4.527 0.000 0.000 0.313 79 F C -0.318 175.625 175.800 0.239 0.000 1.078 79 F CA -0.668 57.546 58.000 0.357 0.000 0.921 79 F CB 1.866 41.093 39.000 0.379 0.000 1.232 79 F HN 0.310 nan 8.300 nan 0.000 0.459 80 G N 0.681 109.679 108.800 0.329 0.000 2.658 80 G HA2 0.584 4.544 3.960 0.000 0.000 0.292 80 G HA3 0.584 4.544 3.960 0.000 0.000 0.292 80 G C -1.758 173.291 174.900 0.249 0.000 1.320 80 G CA -1.104 44.105 45.100 0.181 0.000 0.933 80 G HN 0.742 nan 8.290 nan 0.000 0.476 81 T N 0.947 115.576 114.554 0.125 0.000 2.794 81 T HA 0.540 4.890 4.350 0.000 0.000 0.280 81 T C -0.054 174.532 174.700 -0.190 0.000 0.987 81 T CA -0.152 61.926 62.100 -0.037 0.000 0.993 81 T CB 1.053 69.858 68.868 -0.106 0.000 0.939 81 T HN 0.276 nan 8.240 nan 0.000 0.449 82 L N 3.381 124.454 121.223 -0.251 0.000 2.317 82 L HA 0.619 4.959 4.340 0.000 0.000 0.281 82 L C -0.841 175.853 176.870 -0.293 0.000 1.024 82 L CA -0.840 53.913 54.840 -0.146 0.000 0.810 82 L CB 0.879 42.880 42.059 -0.097 0.000 1.240 82 L HN 0.539 nan 8.230 nan 0.000 0.427 83 F N 0.147 120.194 119.950 0.163 0.000 2.492 83 F HA 0.474 5.001 4.527 0.000 0.000 0.327 83 F C 1.172 177.042 175.800 0.116 0.000 1.079 83 F CA -0.499 57.569 58.000 0.112 0.000 0.967 83 F CB 1.766 40.810 39.000 0.072 0.000 1.169 83 F HN 0.546 nan 8.300 nan 0.000 0.472 84 A N 1.064 124.039 122.820 0.259 0.000 1.917 84 A HA -0.281 4.039 4.320 0.000 0.000 0.219 84 A C 1.683 179.287 177.584 0.033 0.000 1.182 84 A CA 2.390 54.504 52.037 0.128 0.000 0.633 84 A CB -1.234 17.817 19.000 0.084 0.000 0.819 84 A HN 0.909 nan 8.150 nan 0.000 0.448 85 D N -1.347 119.078 120.400 0.043 0.000 2.371 85 D HA -0.059 4.581 4.640 0.000 0.000 0.221 85 D C 1.484 177.709 176.300 -0.125 0.000 0.986 85 D CA 0.857 54.815 54.000 -0.070 0.000 0.899 85 D CB -0.400 40.370 40.800 -0.051 0.000 0.902 85 D HN 0.490 nan 8.370 nan 0.000 0.530 86 M N -0.157 119.431 119.600 -0.020 0.000 2.558 86 M HA 0.077 4.558 4.480 0.000 0.000 0.255 86 M C 0.355 176.408 176.300 -0.413 0.000 1.113 86 M CA -0.037 55.247 55.300 -0.026 0.000 1.097 86 M CB 0.434 33.190 32.600 0.259 0.000 1.426 86 M HN 0.182 nan 8.290 nan 0.000 0.488 87 C N 1.624 120.559 119.300 -0.608 0.000 2.303 87 C HA 0.313 4.773 4.460 0.000 0.000 0.341 87 C C -0.470 174.156 174.990 -0.607 0.000 1.244 87 C CA -0.786 57.693 59.018 -0.898 0.000 1.765 87 C CB -1.061 26.343 27.740 -0.560 0.000 2.379 87 C HN 0.297 nan 8.230 nan 0.000 0.530 88 Y N 3.613 123.685 120.300 -0.380 0.000 2.361 88 Y HA 0.531 5.081 4.550 0.000 0.000 0.332 88 Y C 1.107 176.913 175.900 -0.157 0.000 1.101 88 Y CA 0.336 58.310 58.100 -0.210 0.000 1.137 88 Y CB 1.368 39.720 38.460 -0.180 0.000 1.207 88 Y HN 0.857 nan 8.280 nan 0.000 0.463 89 G N 0.907 109.721 108.800 0.023 0.000 2.537 89 G HA2 0.108 4.068 3.960 0.000 0.000 0.273 89 G HA3 0.108 4.068 3.960 0.000 0.000 0.273 89 G C -0.841 174.069 174.900 0.016 0.000 1.189 89 G CA -0.548 44.553 45.100 0.000 0.000 0.881 89 G HN 0.615 nan 8.290 nan 0.000 0.535 90 D N -0.695 119.703 120.400 -0.002 0.000 2.525 90 D HA -0.096 4.544 4.640 0.000 0.000 0.235 90 D C 1.109 177.402 176.300 -0.011 0.000 1.137 90 D CA 0.909 54.905 54.000 -0.007 0.000 0.868 90 D CB -0.011 40.778 40.800 -0.018 0.000 1.180 90 D HN 0.664 nan 8.370 nan 0.000 0.465 91 N N 1.126 119.815 118.700 -0.018 0.000 2.747 91 N HA -0.241 4.499 4.740 0.000 0.000 0.249 91 N C -0.573 174.921 175.510 -0.026 0.000 1.107 91 N CA 0.383 53.420 53.050 -0.022 0.000 0.707 91 N CB -0.422 38.056 38.487 -0.015 0.000 1.054 91 N HN 0.591 nan 8.380 nan 0.000 0.555 92 E N -0.081 120.099 120.200 -0.033 0.000 2.330 92 E HA 0.519 4.869 4.350 0.000 0.000 0.256 92 E C -0.061 176.481 176.600 -0.096 0.000 1.146 92 E CA -0.630 55.757 56.400 -0.022 0.000 0.945 92 E CB 0.936 30.673 29.700 0.062 0.000 1.182 92 E HN 0.222 nan 8.360 nan 0.000 0.480 93 I N 2.206 122.726 120.570 -0.082 0.000 2.354 93 I HA 0.265 4.435 4.170 0.000 0.000 0.292 93 I C -0.502 175.467 176.117 -0.246 0.000 0.989 93 I CA -0.331 60.883 61.300 -0.144 0.000 1.188 93 I CB 1.028 38.994 38.000 -0.056 0.000 1.342 93 I HN 0.297 nan 8.210 nan 0.000 0.457 94 I N 8.347 128.634 120.570 -0.471 0.000 2.336 94 I HA 0.312 4.482 4.170 0.000 0.000 0.292 94 I C -2.242 173.762 176.117 -0.188 0.000 0.991 94 I CA -2.082 58.849 61.300 -0.614 0.000 1.227 94 I CB 1.214 38.585 38.000 -1.047 0.000 1.366 94 I HN 0.230 nan 8.210 nan 0.000 0.466 95 P HA -0.034 nan 4.420 nan 0.000 0.267 95 P C 0.379 177.803 177.300 0.208 0.000 1.209 95 P CA 0.011 63.173 63.100 0.103 0.000 0.763 95 P CB 0.337 32.093 31.700 0.093 0.000 0.816 96 F N 3.807 123.851 119.950 0.157 0.000 2.202 96 F HA -0.225 4.302 4.527 0.000 0.000 0.301 96 F C 1.958 177.830 175.800 0.121 0.000 1.082 96 F CA 2.253 60.371 58.000 0.197 0.000 1.313 96 F CB -0.442 38.640 39.000 0.137 0.000 1.024 96 F HN 0.268 nan 8.300 nan 0.000 0.495 97 S N -0.378 115.355 115.700 0.055 0.000 2.515 97 S HA -0.126 4.344 4.470 0.000 0.000 0.231 97 S C 1.959 176.527 174.600 -0.054 0.000 0.987 97 S CA 0.595 58.769 58.200 -0.043 0.000 0.936 97 S CB -0.521 62.711 63.200 0.053 0.000 0.766 97 S HN 0.439 nan 8.310 nan 0.000 0.528 98 R N 1.842 122.338 120.500 -0.006 0.000 2.083 98 R HA 0.019 4.359 4.340 0.000 0.000 0.237 98 R C 0.022 176.317 176.300 -0.008 0.000 1.137 98 R CA 1.328 57.441 56.100 0.022 0.000 0.951 98 R CB -0.593 29.755 30.300 0.078 0.000 0.851 98 R HN 0.351 nan 8.270 nan 0.000 0.434 99 V N 1.855 121.740 119.914 -0.048 0.000 2.417 99 V HA 0.273 4.393 4.120 0.000 0.000 0.291 99 V C -0.695 175.324 176.094 -0.125 0.000 1.024 99 V CA -1.074 61.199 62.300 -0.045 0.000 0.861 99 V CB 1.455 33.290 31.823 0.020 0.000 0.985 99 V HN 0.150 nan 8.190 nan 0.000 0.436 100 L N 5.665 126.834 121.223 -0.090 0.000 2.361 100 L HA 0.351 4.691 4.340 0.000 0.000 0.278 100 L C 0.642 177.479 176.870 -0.055 0.000 1.113 100 L CA 0.659 55.437 54.840 -0.103 0.000 0.849 100 L CB 0.032 42.032 42.059 -0.098 0.000 1.155 100 L HN 0.860 nan 8.230 nan 0.000 0.452 101 Q N 3.962 123.743 119.800 -0.031 0.000 2.454 101 Q HA -0.154 4.186 4.340 0.000 0.000 0.341 101 Q C -2.225 173.932 176.000 0.261 0.000 1.437 101 Q CA 0.129 56.016 55.803 0.141 0.000 0.935 101 Q CB -1.405 27.476 28.738 0.238 0.000 1.164 101 Q HN 0.518 nan 8.270 nan 0.000 0.373 102 P HA 0.344 nan 4.420 nan 0.000 0.279 102 P C -0.495 176.775 177.300 -0.051 0.000 1.239 102 P CA -0.107 62.998 63.100 0.008 0.000 0.789 102 P CB 1.012 32.611 31.700 -0.170 0.000 0.933 103 R N 1.696 122.159 120.500 -0.061 0.000 2.673 103 R HA 0.589 4.929 4.340 0.000 0.000 0.281 103 R C -0.532 175.656 176.300 -0.187 0.000 0.991 103 R CA -0.713 55.261 56.100 -0.211 0.000 0.896 103 R CB 1.150 31.228 30.300 -0.369 0.000 1.201 103 R HN 0.398 nan 8.270 nan 0.000 0.457 104 I N -0.768 119.620 120.570 -0.303 0.000 2.562 104 I HA 0.559 4.729 4.170 0.000 0.000 0.301 104 I C -0.256 175.743 176.117 -0.197 0.000 1.003 104 I CA -0.728 60.417 61.300 -0.257 0.000 1.127 104 I CB 1.627 39.367 38.000 -0.434 0.000 1.304 104 I HN 0.593 nan 8.210 nan 0.000 0.446 105 E N 3.173 123.313 120.200 -0.100 0.000 2.367 105 E HA 0.855 5.206 4.350 0.000 0.000 0.273 105 E C -1.528 175.068 176.600 -0.007 0.000 0.903 105 E CA -1.440 54.926 56.400 -0.057 0.000 0.764 105 E CB 2.084 31.753 29.700 -0.052 0.000 1.252 105 E HN 0.787 nan 8.360 nan 0.000 0.446 106 A N 2.102 124.932 122.820 0.018 0.000 2.309 106 A HA 0.494 4.815 4.320 0.000 0.000 0.298 106 A C -0.414 177.198 177.584 0.047 0.000 1.165 106 A CA -0.406 51.655 52.037 0.040 0.000 0.821 106 A CB 0.605 19.637 19.000 0.053 0.000 1.102 106 A HN 0.653 nan 8.150 nan 0.000 0.500 107 E N 1.132 121.360 120.200 0.048 0.000 2.429 107 E HA 0.444 4.794 4.350 0.000 0.000 0.276 107 E C -1.426 175.198 176.600 0.041 0.000 0.953 107 E CA -0.680 55.747 56.400 0.045 0.000 0.787 107 E CB 2.150 31.875 29.700 0.042 0.000 1.307 107 E HN 0.588 nan 8.360 nan 0.000 0.458 108 I N 1.621 122.212 120.570 0.034 0.000 2.331 108 I HA 0.353 4.523 4.170 0.000 0.000 0.292 108 I C -0.192 175.941 176.117 0.028 0.000 0.998 108 I CA -0.297 61.022 61.300 0.032 0.000 1.267 108 I CB 1.280 39.294 38.000 0.022 0.000 1.386 108 I HN 0.461 nan 8.210 nan 0.000 0.476 109 A N 7.923 130.764 122.820 0.034 0.000 2.312 109 A HA 0.850 5.170 4.320 0.000 0.000 0.326 109 A C -0.715 176.897 177.584 0.045 0.000 1.172 109 A CA -0.495 51.558 52.037 0.025 0.000 0.821 109 A CB 0.741 19.758 19.000 0.028 0.000 1.166 109 A HN 0.679 nan 8.150 nan 0.000 0.493 110 L N 2.094 123.337 121.223 0.033 0.000 2.346 110 L HA 0.660 5.000 4.340 0.000 0.000 0.274 110 L C -0.805 176.102 176.870 0.062 0.000 1.007 110 L CA -1.007 53.863 54.840 0.051 0.000 0.818 110 L CB 1.980 44.047 42.059 0.012 0.000 1.284 110 L HN 0.410 nan 8.230 nan 0.000 0.424 111 V N 3.277 123.259 119.914 0.112 0.000 2.555 111 V HA 0.479 4.599 4.120 0.000 0.000 0.302 111 V C -0.066 176.069 176.094 0.068 0.000 1.038 111 V CA -0.578 61.793 62.300 0.119 0.000 0.887 111 V CB 2.135 34.104 31.823 0.244 0.000 0.991 111 V HN 0.493 nan 8.190 nan 0.000 0.434 112 L N 3.551 124.793 121.223 0.033 0.000 2.322 112 L HA 0.494 4.834 4.340 0.000 0.000 0.279 112 L C 0.883 177.745 176.870 -0.013 0.000 1.036 112 L CA -0.711 54.126 54.840 -0.005 0.000 0.807 112 L CB 1.291 43.338 42.059 -0.019 0.000 1.226 112 L HN 0.627 nan 8.230 nan 0.000 0.433 113 N N 1.544 120.221 118.700 -0.038 0.000 2.331 113 N HA -0.058 4.682 4.740 0.000 0.000 0.180 113 N C 0.238 175.731 175.510 -0.029 0.000 1.019 113 N CA 0.674 53.698 53.050 -0.044 0.000 0.881 113 N CB -0.102 38.350 38.487 -0.059 0.000 0.972 113 N HN 0.561 nan 8.380 nan 0.000 0.435 114 R N -0.542 119.941 120.500 -0.029 0.000 2.752 114 R HA 0.316 4.656 4.340 0.000 0.000 0.271 114 R C -1.796 174.486 176.300 -0.031 0.000 1.026 114 R CA -0.649 55.434 56.100 -0.028 0.000 0.901 114 R CB 0.678 30.960 30.300 -0.030 0.000 1.243 114 R HN -0.257 nan 8.270 nan 0.000 0.463 115 D N 1.262 121.644 120.400 -0.031 0.000 2.423 115 D HA 0.214 4.854 4.640 0.000 0.000 0.238 115 D C -0.105 176.169 176.300 -0.044 0.000 1.142 115 D CA 0.212 54.190 54.000 -0.037 0.000 0.884 115 D CB 0.781 41.562 40.800 -0.033 0.000 1.199 115 D HN 0.322 nan 8.370 nan 0.000 0.438 116 L N 3.545 124.735 121.223 -0.055 0.000 2.502 116 L HA 0.209 4.549 4.340 0.000 0.000 0.247 116 L C -1.491 175.338 176.870 -0.068 0.000 1.180 116 L CA -1.251 53.553 54.840 -0.061 0.000 0.956 116 L CB 1.675 43.691 42.059 -0.072 0.000 1.282 116 L HN 0.217 nan 8.230 nan 0.000 0.470 117 P HA -0.019 nan 4.420 nan 0.000 0.227 117 P C 0.630 177.893 177.300 -0.061 0.000 1.161 117 P CA 0.313 63.379 63.100 -0.058 0.000 0.788 117 P CB 0.464 32.137 31.700 -0.045 0.000 0.822 118 A N 0.987 123.773 122.820 -0.056 0.000 2.404 118 A HA 0.300 4.620 4.320 0.000 0.000 0.273 118 A C 1.429 178.973 177.584 -0.065 0.000 1.144 118 A CA 0.186 52.192 52.037 -0.052 0.000 0.806 118 A CB -0.272 18.704 19.000 -0.039 0.000 1.080 118 A HN 0.252 nan 8.150 nan 0.000 0.509 119 T N -0.831 113.684 114.554 -0.066 0.000 3.160 119 T HA -0.024 4.326 4.350 0.000 0.000 0.257 119 T C 0.332 174.992 174.700 -0.067 0.000 1.147 119 T CA 1.040 63.091 62.100 -0.081 0.000 1.064 119 T CB -0.234 68.587 68.868 -0.079 0.000 0.949 119 T HN 0.684 nan 8.240 nan 0.000 0.526 120 D N 0.307 120.679 120.400 -0.047 0.000 2.696 120 D HA 0.201 4.841 4.640 0.000 0.000 0.269 120 D C 0.281 176.571 176.300 -0.017 0.000 1.319 120 D CA -0.855 53.127 54.000 -0.028 0.000 0.826 120 D CB -0.902 39.887 40.800 -0.019 0.000 1.086 120 D HN 0.510 nan 8.370 nan 0.000 0.481 121 I N 2.128 122.681 120.570 -0.028 0.000 2.775 121 I HA -0.005 4.165 4.170 0.000 0.000 0.290 121 I C 0.338 176.461 176.117 0.010 0.000 1.203 121 I CA 0.499 61.788 61.300 -0.018 0.000 1.433 121 I CB 0.676 38.654 38.000 -0.038 0.000 1.354 121 I HN 0.148 nan 8.210 nan 0.000 0.579 122 T N 3.506 118.077 114.554 0.027 0.000 2.943 122 T HA 0.212 4.562 4.350 0.000 0.000 0.284 122 T C 0.796 175.556 174.700 0.100 0.000 1.015 122 T CA -0.533 61.611 62.100 0.074 0.000 1.042 122 T CB 1.214 70.129 68.868 0.078 0.000 1.055 122 T HN 0.605 nan 8.240 nan 0.000 0.500 123 F N 2.029 121.969 119.950 -0.016 0.000 2.085 123 F HA -0.247 4.280 4.527 0.000 0.000 0.299 123 F C 2.341 178.147 175.800 0.010 0.000 1.096 123 F CA 2.706 60.682 58.000 -0.039 0.000 1.227 123 F CB -0.208 38.762 39.000 -0.049 0.000 0.983 123 F HN 0.861 nan 8.300 nan 0.000 0.482 124 D N -0.647 119.918 120.400 0.275 0.000 2.178 124 D HA -0.202 4.438 4.640 0.000 0.000 0.202 124 D C 1.683 178.055 176.300 0.119 0.000 0.974 124 D CA 1.506 55.650 54.000 0.239 0.000 0.841 124 D CB -0.764 40.154 40.800 0.197 0.000 0.953 124 D HN 0.484 nan 8.370 nan 0.000 0.478 125 E N 0.263 120.499 120.200 0.059 0.000 2.106 125 E HA -0.075 4.275 4.350 0.000 0.000 0.192 125 E C 2.252 178.841 176.600 -0.018 0.000 0.984 125 E CA 0.244 56.656 56.400 0.019 0.000 0.806 125 E CB -0.063 29.642 29.700 0.008 0.000 0.750 125 E HN 0.176 nan 8.360 nan 0.000 0.458 126 L N -0.049 121.127 121.223 -0.078 0.000 2.083 126 L HA -0.192 4.149 4.340 0.000 0.000 0.209 126 L C 1.981 178.762 176.870 -0.148 0.000 1.083 126 L CA 1.357 56.107 54.840 -0.149 0.000 0.752 126 L CB -0.228 41.679 42.059 -0.253 0.000 0.899 126 L HN 0.099 nan 8.230 nan 0.000 0.433 127 Y N 0.210 120.394 120.300 -0.193 0.000 2.151 127 Y HA -0.330 4.220 4.550 0.000 0.000 0.284 127 Y C 2.630 178.470 175.900 -0.099 0.000 1.166 127 Y CA 2.069 60.076 58.100 -0.155 0.000 1.163 127 Y CB -0.661 37.723 38.460 -0.127 0.000 0.974 127 Y HN 0.390 nan 8.280 nan 0.000 0.511 128 N N -0.306 118.454 118.700 0.101 0.000 2.520 128 N HA -0.094 4.646 4.740 0.000 0.000 0.185 128 N C 1.315 176.821 175.510 -0.006 0.000 1.068 128 N CA 0.747 53.816 53.050 0.031 0.000 0.911 128 N CB 0.005 38.500 38.487 0.013 0.000 0.961 128 N HN 0.339 nan 8.380 nan 0.000 0.446 129 A N 0.130 122.938 122.820 -0.019 0.000 2.308 129 A HA 0.264 4.584 4.320 0.000 0.000 0.217 129 A C 0.743 178.299 177.584 -0.046 0.000 1.216 129 A CA -0.320 51.693 52.037 -0.040 0.000 0.864 129 A CB 0.191 19.162 19.000 -0.050 0.000 0.902 129 A HN 0.150 nan 8.150 nan 0.000 0.499 130 I N 0.451 120.998 120.570 -0.039 0.000 2.352 130 I HA 0.101 4.272 4.170 0.000 0.000 0.290 130 I C 1.291 177.361 176.117 -0.078 0.000 1.036 130 I CA -0.049 61.229 61.300 -0.038 0.000 1.336 130 I CB 1.418 39.410 38.000 -0.014 0.000 1.407 130 I HN 0.459 nan 8.210 nan 0.000 0.497 131 E N 5.860 125.997 120.200 -0.105 0.000 2.057 131 E HA 0.023 4.373 4.350 0.000 0.000 0.190 131 E C -0.478 175.846 176.600 -0.460 0.000 0.969 131 E CA 0.580 56.805 56.400 -0.291 0.000 0.812 131 E CB 0.419 29.976 29.700 -0.239 0.000 0.777 131 E HN 0.574 nan 8.360 nan 0.000 0.455 132 W N 0.086 121.395 121.300 0.015 0.000 3.032 132 W HA 0.451 5.111 4.660 0.000 0.000 0.335 132 W C -1.278 175.252 176.519 0.019 0.000 1.154 132 W CA -1.158 56.200 57.345 0.020 0.000 1.204 132 W CB 1.925 31.397 29.460 0.020 0.000 1.416 132 W HN -0.188 nan 8.180 nan 0.000 0.521 133 V N 5.789 125.893 119.914 0.317 0.000 2.448 133 V HA 0.810 4.930 4.120 0.000 0.000 0.295 133 V C -0.924 175.267 176.094 0.162 0.000 1.025 133 V CA -0.725 61.687 62.300 0.188 0.000 0.859 133 V CB 0.925 32.824 31.823 0.127 0.000 0.988 133 V HN 0.534 nan 8.190 nan 0.000 0.431 134 L N 4.041 125.328 121.223 0.107 0.000 2.376 134 L HA 0.837 5.177 4.340 0.000 0.000 0.258 134 L C -2.894 174.007 176.870 0.050 0.000 1.013 134 L CA -2.112 52.766 54.840 0.063 0.000 0.822 134 L CB 2.290 44.363 42.059 0.023 0.000 1.388 134 L HN 0.369 nan 8.230 nan 0.000 0.413 135 P HA 0.444 nan 4.420 nan 0.000 0.279 135 P C -1.117 176.209 177.300 0.044 0.000 1.239 135 P CA -0.049 63.072 63.100 0.035 0.000 0.789 135 P CB 1.892 33.602 31.700 0.017 0.000 0.933 136 A N 3.362 126.215 122.820 0.055 0.000 2.539 136 A HA 0.722 5.042 4.320 0.000 0.000 0.296 136 A C -1.179 176.453 177.584 0.079 0.000 1.073 136 A CA -0.812 51.276 52.037 0.084 0.000 0.700 136 A CB 1.157 20.218 19.000 0.102 0.000 1.296 136 A HN 0.456 nan 8.150 nan 0.000 0.405 137 L N 0.995 122.278 121.223 0.099 0.000 2.329 137 L HA 0.550 4.890 4.340 0.000 0.000 0.279 137 L C 0.149 177.094 176.870 0.126 0.000 1.014 137 L CA -0.326 54.564 54.840 0.084 0.000 0.814 137 L CB 1.851 43.949 42.059 0.065 0.000 1.257 137 L HN 0.821 nan 8.230 nan 0.000 0.424 138 E N 2.239 122.496 120.200 0.095 0.000 2.145 138 E HA 0.330 4.680 4.350 0.000 0.000 0.270 138 E C -1.329 175.327 176.600 0.093 0.000 0.906 138 E CA -0.669 55.807 56.400 0.127 0.000 0.761 138 E CB 1.951 31.713 29.700 0.103 0.000 1.116 138 E HN 0.299 nan 8.360 nan 0.000 0.408 139 V N 6.130 126.124 119.914 0.135 0.000 2.322 139 V HA 0.089 4.209 4.120 0.000 0.000 0.258 139 V C 0.459 176.636 176.094 0.139 0.000 1.074 139 V CA -0.557 61.818 62.300 0.124 0.000 0.909 139 V CB 0.209 32.148 31.823 0.193 0.000 1.090 139 V HN 0.458 nan 8.190 nan 0.000 0.486 140 V N 2.681 122.675 119.914 0.133 0.000 2.834 140 V HA 0.990 5.110 4.120 0.000 0.000 0.301 140 V C 0.620 176.892 176.094 0.296 0.000 1.066 140 V CA 0.031 62.461 62.300 0.217 0.000 1.052 140 V CB 1.209 33.208 31.823 0.292 0.000 1.021 140 V HN 0.772 nan 8.190 nan 0.000 0.480 141 G N 1.027 109.967 108.800 0.233 0.000 2.660 141 G HA2 0.592 4.552 3.960 0.000 0.000 0.294 141 G HA3 0.592 4.552 3.960 0.000 0.000 0.294 141 G C -1.262 173.490 174.900 -0.245 0.000 1.369 141 G CA -0.499 44.678 45.100 0.129 0.000 0.912 141 G HN 1.028 nan 8.290 nan 0.000 0.479 142 S N -0.989 114.394 115.700 -0.528 0.000 2.561 142 S HA 0.488 4.958 4.470 0.000 0.000 0.303 142 S C 0.638 174.970 174.600 -0.447 0.000 1.110 142 S CA -0.678 57.036 58.200 -0.810 0.000 1.034 142 S CB 1.458 63.665 63.200 -1.655 0.000 1.010 142 S HN 0.447 nan 8.310 nan 0.000 0.482 143 R N 2.753 123.053 120.500 -0.333 0.000 2.310 143 R HA 0.412 4.752 4.340 0.000 0.000 0.202 143 R C -0.279 175.891 176.300 -0.216 0.000 0.933 143 R CA 0.358 56.324 56.100 -0.223 0.000 1.054 143 R CB -0.257 29.941 30.300 -0.169 0.000 0.985 143 R HN 0.570 nan 8.270 nan 0.000 0.489 144 I N 0.604 121.002 120.570 -0.286 0.000 2.377 144 I HA 0.234 4.404 4.170 0.000 0.000 0.293 144 I C 0.356 176.347 176.117 -0.210 0.000 0.987 144 I CA -0.991 60.174 61.300 -0.225 0.000 1.185 144 I CB 1.400 39.270 38.000 -0.217 0.000 1.341 144 I HN -0.072 nan 8.210 nan 0.000 0.455 145 R N 5.560 125.986 120.500 -0.123 0.000 2.489 145 R HA -0.149 4.191 4.340 0.000 0.000 0.287 145 R C -0.127 176.151 176.300 -0.038 0.000 0.902 145 R CA 0.881 56.939 56.100 -0.070 0.000 1.136 145 R CB -0.121 30.153 30.300 -0.044 0.000 0.872 145 R HN 0.676 nan 8.270 nan 0.000 0.421 146 D N 3.442 123.849 120.400 0.011 0.000 2.792 146 D HA -0.243 4.397 4.640 0.000 0.000 0.231 146 D C -0.299 176.122 176.300 0.201 0.000 1.160 146 D CA 1.425 55.484 54.000 0.098 0.000 0.697 146 D CB -0.897 39.943 40.800 0.067 0.000 1.070 146 D HN 0.837 nan 8.370 nan 0.000 0.426 147 W N -0.359 120.922 121.300 -0.031 0.000 4.973 147 W HA -0.281 4.379 4.660 0.000 0.000 0.350 147 W C 0.895 177.396 176.519 -0.031 0.000 1.280 147 W CA 0.992 58.316 57.345 -0.035 0.000 0.854 147 W CB -2.160 27.279 29.460 -0.036 0.000 2.367 147 W HN 0.205 nan 8.180 nan 0.000 1.511 148 S N 1.099 116.853 115.700 0.089 0.000 3.517 148 S HA 0.419 4.889 4.470 0.000 0.000 0.284 148 S C -0.218 174.393 174.600 0.018 0.000 1.260 148 S CA -0.288 57.947 58.200 0.057 0.000 0.975 148 S CB -0.384 62.832 63.200 0.026 0.000 1.540 148 S HN 0.159 nan 8.310 nan 0.000 0.506 149 I N 4.271 124.872 120.570 0.052 0.000 2.465 149 I HA 0.467 4.637 4.170 0.000 0.000 0.291 149 I C -0.248 175.891 176.117 0.036 0.000 1.014 149 I CA -0.228 61.081 61.300 0.016 0.000 1.093 149 I CB 1.910 39.921 38.000 0.018 0.000 1.267 149 I HN 0.493 nan 8.210 nan 0.000 0.431 150 Q N 4.193 124.003 119.800 0.016 0.000 2.333 150 Q HA 0.295 4.635 4.340 0.000 0.000 0.266 150 Q C 0.683 176.719 176.000 0.059 0.000 1.053 150 Q CA -0.632 55.205 55.803 0.057 0.000 0.890 150 Q CB 0.990 29.764 28.738 0.060 0.000 1.337 150 Q HN 0.633 nan 8.270 nan 0.000 0.474 151 F N 1.122 121.054 119.950 -0.030 0.000 2.063 151 F HA -0.285 4.242 4.527 0.000 0.000 0.298 151 F C 1.916 177.661 175.800 -0.091 0.000 1.109 151 F CA 1.974 59.945 58.000 -0.048 0.000 1.212 151 F CB -0.315 38.668 39.000 -0.028 0.000 0.973 151 F HN 0.323 nan 8.300 nan 0.000 0.480 152 V N 0.654 120.566 119.914 -0.003 0.000 2.490 152 V HA -0.294 3.827 4.120 0.000 0.000 0.250 152 V C 2.059 178.021 176.094 -0.220 0.000 1.061 152 V CA 2.356 64.580 62.300 -0.127 0.000 1.064 152 V CB -0.625 31.222 31.823 0.039 0.000 0.670 152 V HN 0.404 nan 8.190 nan 0.000 0.461 153 D N -0.405 119.898 120.400 -0.161 0.000 2.097 153 D HA -0.126 4.514 4.640 0.000 0.000 0.197 153 D C 2.201 178.359 176.300 -0.237 0.000 0.984 153 D CA 2.024 55.922 54.000 -0.170 0.000 0.826 153 D CB -0.395 40.332 40.800 -0.121 0.000 0.973 153 D HN 0.492 nan 8.370 nan 0.000 0.460 154 T N 1.135 115.531 114.554 -0.263 0.000 2.674 154 T HA -0.106 4.244 4.350 0.000 0.000 0.265 154 T C 2.396 176.876 174.700 -0.366 0.000 1.039 154 T CA 0.924 62.855 62.100 -0.281 0.000 1.150 154 T CB -0.703 68.022 68.868 -0.239 0.000 0.864 154 T HN -0.046 nan 8.240 nan 0.000 0.427 155 V N 2.231 121.807 119.914 -0.564 0.000 2.255 155 V HA -0.215 3.905 4.120 0.000 0.000 0.247 155 V C 3.072 178.864 176.094 -0.504 0.000 1.051 155 V CA 1.818 63.686 62.300 -0.721 0.000 1.018 155 V CB -1.442 29.670 31.823 -1.184 0.000 0.641 155 V HN 0.603 nan 8.190 nan 0.000 0.445 156 A N -0.226 122.360 122.820 -0.390 0.000 1.940 156 A HA -0.270 4.050 4.320 0.000 0.000 0.219 156 A C 1.831 179.301 177.584 -0.191 0.000 1.176 156 A CA 2.022 53.912 52.037 -0.245 0.000 0.631 156 A CB -0.598 18.288 19.000 -0.191 0.000 0.814 156 A HN 0.544 nan 8.150 nan 0.000 0.446 157 D N -0.516 119.759 120.400 -0.208 0.000 2.504 157 D HA 0.033 4.673 4.640 0.000 0.000 0.243 157 D C 0.323 176.539 176.300 -0.140 0.000 1.203 157 D CA 0.024 53.921 54.000 -0.172 0.000 0.847 157 D CB -1.098 39.577 40.800 -0.209 0.000 0.973 157 D HN 0.313 nan 8.370 nan 0.000 0.490 158 N N 0.827 119.449 118.700 -0.130 0.000 2.738 158 N HA -0.308 4.432 4.740 0.000 0.000 0.249 158 N C 0.116 175.577 175.510 -0.081 0.000 1.047 158 N CA 0.997 54.002 53.050 -0.074 0.000 0.707 158 N CB -1.522 36.979 38.487 0.024 0.000 0.937 158 N HN 0.315 nan 8.380 nan 0.000 0.545 159 A N -0.630 122.091 122.820 -0.166 0.000 2.783 159 A HA -0.178 4.142 4.320 0.000 0.000 0.292 159 A C 1.191 178.740 177.584 -0.059 0.000 1.495 159 A CA 1.830 53.787 52.037 -0.133 0.000 0.787 159 A CB -2.102 16.858 19.000 -0.067 0.000 1.017 159 A HN 1.772 nan 8.150 nan 0.000 0.516 160 S N -3.596 112.046 115.700 -0.097 0.000 3.614 160 S HA -0.257 4.213 4.470 0.000 0.000 0.360 160 S C 0.612 175.224 174.600 0.020 0.000 1.023 160 S CA 0.626 58.775 58.200 -0.086 0.000 1.114 160 S CB -2.709 60.440 63.200 -0.084 0.000 0.907 160 S HN 1.555 nan 8.310 nan 0.000 0.470 161 C N 0.795 120.115 119.300 0.034 0.000 2.652 161 C HA 0.548 5.008 4.460 0.000 0.000 0.412 161 C C 1.896 176.947 174.990 0.101 0.000 1.294 161 C CA 0.416 59.491 59.018 0.095 0.000 2.127 161 C CB 0.478 28.290 27.740 0.120 0.000 2.691 161 C HN 0.831 nan 8.230 nan 0.000 0.615 162 G N 1.482 110.367 108.800 0.142 0.000 2.474 162 G HA2 0.563 4.523 3.960 0.000 0.000 0.205 162 G HA3 0.563 4.523 3.960 0.000 0.000 0.205 162 G C -0.027 174.989 174.900 0.193 0.000 1.934 162 G CA 0.759 45.942 45.100 0.139 0.000 0.713 162 G HN 1.031 nan 8.290 nan 0.000 0.773 163 V N -2.120 117.925 119.914 0.219 0.000 3.167 163 V HA 0.900 5.020 4.120 0.000 0.000 0.310 163 V C -1.096 175.185 176.094 0.312 0.000 1.207 163 V CA -1.306 61.151 62.300 0.262 0.000 1.059 163 V CB 1.357 33.354 31.823 0.289 0.000 1.079 163 V HN 1.124 nan 8.190 nan 0.000 0.446 164 Y N 0.255 120.665 120.300 0.183 0.000 2.588 164 Y HA 0.909 5.459 4.550 0.000 0.000 0.343 164 Y C -0.922 175.068 175.900 0.151 0.000 1.065 164 Y CA -1.184 56.995 58.100 0.131 0.000 1.038 164 Y CB 1.716 40.233 38.460 0.094 0.000 1.297 164 Y HN 1.024 nan 8.280 nan 0.000 0.467 165 V N 3.253 123.284 119.914 0.196 0.000 2.709 165 V HA 0.724 4.844 4.120 0.000 0.000 0.308 165 V C -1.528 174.654 176.094 0.146 0.000 1.062 165 V CA -0.956 61.406 62.300 0.103 0.000 0.901 165 V CB 1.545 33.395 31.823 0.045 0.000 1.003 165 V HN 0.849 nan 8.190 nan 0.000 0.425 166 I N 5.942 126.574 120.570 0.103 0.000 2.404 166 I HA 0.781 4.951 4.170 0.000 0.000 0.293 166 I C 0.904 177.040 176.117 0.030 0.000 0.992 166 I CA 0.312 61.667 61.300 0.093 0.000 1.149 166 I CB 1.896 39.962 38.000 0.111 0.000 1.315 166 I HN 0.885 nan 8.210 nan 0.000 0.446 167 G N 3.145 111.955 108.800 0.016 0.000 3.099 167 G HA2 0.867 4.827 3.960 0.000 0.000 0.151 167 G HA3 0.867 4.827 3.960 0.000 0.000 0.151 167 G C -0.454 174.427 174.900 -0.031 0.000 1.265 167 G CA -0.361 44.732 45.100 -0.012 0.000 0.981 167 G HN 0.833 nan 8.290 nan 0.000 0.601 168 G N -1.577 107.203 108.800 -0.034 0.000 2.559 168 G HA2 0.598 4.558 3.960 0.000 0.000 0.291 168 G HA3 0.598 4.558 3.960 0.000 0.000 0.291 168 G C -3.362 171.525 174.900 -0.022 0.000 1.424 168 G CA -0.722 44.354 45.100 -0.041 0.000 0.786 168 G HN 0.506 nan 8.290 nan 0.000 0.485 169 P HA 0.475 nan 4.420 nan 0.000 0.274 169 P C -0.103 177.177 177.300 -0.033 0.000 1.237 169 P CA -0.139 62.946 63.100 -0.026 0.000 0.793 169 P CB 0.952 32.656 31.700 0.006 0.000 0.977 170 A N 2.285 125.035 122.820 -0.115 0.000 2.450 170 A HA 0.281 4.601 4.320 0.000 0.000 0.255 170 A C -0.014 177.644 177.584 0.124 0.000 1.096 170 A CA -0.037 51.911 52.037 -0.149 0.000 0.778 170 A CB -0.286 18.296 19.000 -0.697 0.000 1.031 170 A HN 0.428 nan 8.150 nan 0.000 0.494 171 Q N 1.709 121.696 119.800 0.311 0.000 2.345 171 Q HA 0.406 4.746 4.340 0.000 0.000 0.268 171 Q C -0.629 175.617 176.000 0.410 0.000 1.054 171 Q CA -0.925 55.075 55.803 0.328 0.000 0.835 171 Q CB 1.886 30.736 28.738 0.187 0.000 1.339 171 Q HN 0.703 nan 8.270 nan 0.000 0.447 172 R N 1.798 122.438 120.500 0.233 0.000 2.459 172 R HA 0.232 4.572 4.340 0.000 0.000 0.281 172 R C -1.505 174.836 176.300 0.067 0.000 1.050 172 R CA -1.759 54.365 56.100 0.039 0.000 1.055 172 R CB 0.125 30.393 30.300 -0.054 0.000 1.045 172 R HN 0.411 nan 8.270 nan 0.000 0.495 173 P HA -0.058 nan 4.420 nan 0.000 0.221 173 P C 0.071 177.424 177.300 0.088 0.000 1.150 173 P CA 0.710 63.876 63.100 0.110 0.000 0.800 173 P CB 0.149 31.937 31.700 0.147 0.000 0.787 174 A N 0.343 123.176 122.820 0.022 0.000 2.545 174 A HA 0.385 4.705 4.320 0.000 0.000 0.253 174 A C 1.595 179.185 177.584 0.010 0.000 1.074 174 A CA 0.750 52.778 52.037 -0.014 0.000 0.760 174 A CB -1.369 17.611 19.000 -0.033 0.000 1.005 174 A HN 0.404 nan 8.150 nan 0.000 0.506 175 G N 1.600 110.402 108.800 0.002 0.000 2.253 175 G HA2 -0.214 3.746 3.960 0.000 0.000 0.251 175 G HA3 -0.214 3.746 3.960 0.000 0.000 0.251 175 G C 0.302 175.235 174.900 0.055 0.000 0.998 175 G CA 0.244 45.357 45.100 0.022 0.000 0.621 175 G HN 0.790 nan 8.290 nan 0.000 0.524 176 L N 1.495 122.768 121.223 0.083 0.000 2.455 176 L HA 0.276 4.616 4.340 0.000 0.000 0.272 176 L C 0.147 177.092 176.870 0.125 0.000 1.174 176 L CA -0.193 54.710 54.840 0.104 0.000 0.869 176 L CB 0.753 42.886 42.059 0.123 0.000 1.130 176 L HN 0.188 nan 8.230 nan 0.000 0.474 177 D N 4.079 124.539 120.400 0.100 0.000 2.393 177 D HA 0.166 4.806 4.640 0.000 0.000 0.232 177 D C 0.652 177.002 176.300 0.082 0.000 1.192 177 D CA 0.021 54.083 54.000 0.103 0.000 0.882 177 D CB 0.880 41.725 40.800 0.074 0.000 1.038 177 D HN 0.357 nan 8.370 nan 0.000 0.499 178 L N 3.334 124.619 121.223 0.104 0.000 2.477 178 L HA 0.145 4.485 4.340 0.000 0.000 0.220 178 L C 2.255 178.980 176.870 -0.241 0.000 1.106 178 L CA 0.150 54.975 54.840 -0.025 0.000 0.851 178 L CB 0.108 42.189 42.059 0.036 0.000 0.994 178 L HN 0.332 nan 8.230 nan 0.000 0.462 179 K N 0.772 121.092 120.400 -0.132 0.000 2.099 179 K HA -0.005 4.315 4.320 0.000 0.000 0.203 179 K C 0.673 177.237 176.600 -0.060 0.000 1.047 179 K CA 0.959 57.154 56.287 -0.153 0.000 0.963 179 K CB 0.248 32.806 32.500 0.098 0.000 0.759 179 K HN 0.193 nan 8.250 nan 0.000 0.451 180 N N 0.679 119.377 118.700 -0.004 0.000 2.451 180 N HA 0.082 4.822 4.740 0.000 0.000 0.264 180 N C -1.071 174.444 175.510 0.008 0.000 1.167 180 N CA -0.415 52.639 53.050 0.006 0.000 0.898 180 N CB 0.377 38.878 38.487 0.024 0.000 1.176 180 N HN 0.254 nan 8.380 nan 0.000 0.507 181 C N 0.113 119.411 119.300 -0.003 0.000 2.289 181 C HA 0.762 5.222 4.460 0.000 0.000 0.340 181 C C 1.163 176.164 174.990 0.018 0.000 1.152 181 C CA -1.846 57.180 59.018 0.013 0.000 1.650 181 C CB -1.350 26.398 27.740 0.013 0.000 2.203 181 C HN 0.353 nan 8.230 nan 0.000 0.511 182 A N 6.492 129.329 122.820 0.027 0.000 2.462 182 A HA 0.564 4.884 4.320 0.000 0.000 0.243 182 A C 0.091 177.704 177.584 0.048 0.000 1.076 182 A CA 0.034 52.090 52.037 0.032 0.000 0.773 182 A CB 0.272 19.289 19.000 0.029 0.000 1.010 182 A HN 1.025 nan 8.150 nan 0.000 0.493 183 M N 2.668 122.299 119.600 0.051 0.000 2.321 183 M HA 0.414 4.894 4.480 0.000 0.000 0.315 183 M C -1.451 174.893 176.300 0.074 0.000 1.052 183 M CA -0.373 54.970 55.300 0.071 0.000 0.936 183 M CB 1.604 34.243 32.600 0.066 0.000 1.639 183 M HN 0.659 nan 8.290 nan 0.000 0.433 184 K N 5.564 126.024 120.400 0.100 0.000 2.378 184 K HA 0.578 4.898 4.320 0.000 0.000 0.252 184 K C -1.261 175.424 176.600 0.141 0.000 0.931 184 K CA -0.601 55.742 56.287 0.095 0.000 0.794 184 K CB 3.076 35.612 32.500 0.061 0.000 1.181 184 K HN 0.884 nan 8.250 nan 0.000 0.425 185 M N 1.805 121.482 119.600 0.129 0.000 2.326 185 M HA 0.248 4.729 4.480 0.000 0.000 0.306 185 M C -0.852 175.544 176.300 0.160 0.000 1.054 185 M CA -0.352 55.049 55.300 0.168 0.000 0.922 185 M CB 2.063 34.763 32.600 0.167 0.000 1.632 185 M HN 0.756 nan 8.290 nan 0.000 0.436 186 T N 1.545 116.199 114.554 0.165 0.000 2.888 186 T HA 0.591 4.941 4.350 0.000 0.000 0.284 186 T C -0.724 173.986 174.700 0.016 0.000 1.017 186 T CA -0.933 61.219 62.100 0.086 0.000 1.022 186 T CB 1.725 70.626 68.868 0.055 0.000 1.013 186 T HN 0.852 nan 8.240 nan 0.000 0.465 187 R N 2.261 122.684 120.500 -0.128 0.000 2.387 187 R HA 0.319 4.659 4.340 0.000 0.000 0.314 187 R C -0.277 175.848 176.300 -0.292 0.000 0.958 187 R CA -0.455 55.358 56.100 -0.479 0.000 0.846 187 R CB 0.308 30.265 30.300 -0.572 0.000 1.147 187 R HN 0.824 nan 8.270 nan 0.000 0.447 188 N N 4.245 122.768 118.700 -0.294 0.000 2.707 188 N HA -0.290 4.450 4.740 0.000 0.000 0.253 188 N C -0.773 174.679 175.510 -0.097 0.000 0.998 188 N CA 1.396 54.350 53.050 -0.161 0.000 0.751 188 N CB -0.873 37.525 38.487 -0.148 0.000 0.920 188 N HN 0.958 nan 8.380 nan 0.000 0.539 189 N N -1.723 116.934 118.700 -0.073 0.000 2.925 189 N HA -0.184 4.556 4.740 0.000 0.000 0.244 189 N C -0.638 174.855 175.510 -0.028 0.000 1.000 189 N CA 1.620 54.651 53.050 -0.033 0.000 0.895 189 N CB -0.594 37.877 38.487 -0.026 0.000 1.119 189 N HN 0.864 nan 8.380 nan 0.000 0.569 190 E N -0.095 120.083 120.200 -0.038 0.000 2.272 190 E HA 0.400 4.750 4.350 0.000 0.000 0.269 190 E C -0.629 175.967 176.600 -0.006 0.000 0.877 190 E CA -0.772 55.615 56.400 -0.022 0.000 0.755 190 E CB 2.122 31.806 29.700 -0.027 0.000 1.192 190 E HN 0.025 nan 8.360 nan 0.000 0.422 191 E N 1.942 122.146 120.200 0.008 0.000 2.480 191 E HA 0.007 4.358 4.350 0.000 0.000 0.258 191 E C 0.463 177.082 176.600 0.032 0.000 0.984 191 E CA 0.324 56.740 56.400 0.027 0.000 0.930 191 E CB 1.103 30.815 29.700 0.020 0.000 0.936 191 E HN 0.566 nan 8.360 nan 0.000 0.466 192 V N 0.366 120.315 119.914 0.058 0.000 3.485 192 V HA 0.327 4.447 4.120 0.000 0.000 0.280 192 V C 0.283 176.414 176.094 0.062 0.000 1.495 192 V CA -0.089 62.250 62.300 0.064 0.000 1.018 192 V CB 0.997 32.883 31.823 0.106 0.000 0.818 192 V HN 0.358 nan 8.190 nan 0.000 0.436 193 S N 0.180 115.921 115.700 0.067 0.000 2.547 193 S HA 0.784 5.254 4.470 0.000 0.000 0.270 193 S C -0.817 173.817 174.600 0.057 0.000 1.150 193 S CA 0.434 58.666 58.200 0.053 0.000 0.850 193 S CB 2.012 65.242 63.200 0.050 0.000 1.118 193 S HN 1.515 nan 8.310 nan 0.000 0.461 194 S N 1.569 117.298 115.700 0.049 0.000 2.615 194 S HA 1.002 5.472 4.470 0.000 0.000 0.269 194 S C -0.053 174.580 174.600 0.055 0.000 1.161 194 S CA -0.140 58.092 58.200 0.052 0.000 0.817 194 S CB 0.960 64.185 63.200 0.042 0.000 1.131 194 S HN 1.876 nan 8.310 nan 0.000 0.467 195 G N 0.302 109.133 108.800 0.052 0.000 2.356 195 G HA2 0.672 4.632 3.960 0.000 0.000 0.281 195 G HA3 0.672 4.632 3.960 0.000 0.000 0.281 195 G C -2.012 172.908 174.900 0.033 0.000 1.246 195 G CA -0.423 44.707 45.100 0.050 0.000 0.889 195 G HN 1.258 nan 8.290 nan 0.000 0.486 196 R N -1.595 118.916 120.500 0.018 0.000 2.712 196 R HA 0.579 4.919 4.340 0.000 0.000 0.272 196 R C 1.028 177.313 176.300 -0.026 0.000 1.032 196 R CA -0.235 55.865 56.100 -0.000 0.000 0.874 196 R CB 1.004 31.301 30.300 -0.004 0.000 1.256 196 R HN 1.317 nan 8.270 nan 0.000 0.468 197 G N 0.554 109.328 108.800 -0.043 0.000 2.507 197 G HA2 -0.361 3.599 3.960 0.000 0.000 0.221 197 G HA3 -0.361 3.599 3.960 0.000 0.000 0.221 197 G C 1.236 176.078 174.900 -0.097 0.000 1.119 197 G CA 1.355 46.401 45.100 -0.089 0.000 0.751 197 G HN 0.732 nan 8.290 nan 0.000 0.574 198 S N 0.464 116.120 115.700 -0.072 0.000 2.474 198 S HA 0.000 4.471 4.470 0.000 0.000 0.235 198 S C 1.769 176.312 174.600 -0.096 0.000 0.997 198 S CA 1.208 59.375 58.200 -0.055 0.000 0.949 198 S CB -0.154 63.029 63.200 -0.028 0.000 0.766 198 S HN 0.608 nan 8.310 nan 0.000 0.517 199 E N 0.042 120.153 120.200 -0.149 0.000 2.418 199 E HA -0.001 4.349 4.350 0.000 0.000 0.197 199 E C 0.311 176.645 176.600 -0.444 0.000 1.026 199 E CA 0.315 56.514 56.400 -0.334 0.000 0.862 199 E CB -0.113 29.358 29.700 -0.381 0.000 0.799 199 E HN 0.527 nan 8.360 nan 0.000 0.518 200 C N 2.122 121.301 119.300 -0.203 0.000 2.203 200 C HA 0.253 4.713 4.460 0.000 0.000 0.413 200 C C 1.144 176.109 174.990 -0.041 0.000 1.054 200 C CA -0.333 58.623 59.018 -0.102 0.000 1.496 200 C CB -2.191 25.533 27.740 -0.026 0.000 1.573 200 C HN 0.500 nan 8.230 nan 0.000 0.498 201 L N 3.773 124.958 121.223 -0.064 0.000 3.839 201 L HA -0.288 4.052 4.340 0.000 0.000 0.416 201 L C 1.510 178.391 176.870 0.019 0.000 1.195 201 L CA 1.009 55.835 54.840 -0.024 0.000 0.946 201 L CB -1.555 40.502 42.059 -0.004 0.000 1.891 201 L HN 1.085 nan 8.230 nan 0.000 0.963 202 G N -1.274 107.524 108.800 -0.003 0.000 2.347 202 G HA2 -0.328 3.632 3.960 0.000 0.000 0.247 202 G HA3 -0.328 3.632 3.960 0.000 0.000 0.247 202 G C 0.115 175.088 174.900 0.121 0.000 1.037 202 G CA 0.596 45.717 45.100 0.035 0.000 0.622 202 G HN 0.782 nan 8.290 nan 0.000 0.521 203 H N -0.472 118.618 119.070 0.034 0.000 3.153 203 H HA 0.281 4.837 4.556 0.000 0.000 0.323 203 H C -2.527 172.855 175.328 0.089 0.000 1.096 203 H CA -0.200 55.899 56.048 0.085 0.000 1.385 203 H CB 1.472 31.331 29.762 0.162 0.000 2.027 203 H HN -0.038 nan 8.280 nan 0.000 0.499 204 P HA -0.091 nan 4.420 nan 0.000 0.217 204 P C 1.722 179.127 177.300 0.175 0.000 1.148 204 P CA 1.101 64.256 63.100 0.091 0.000 0.828 204 P CB 0.322 32.014 31.700 -0.013 0.000 0.783 205 L N -1.544 119.886 121.223 0.345 0.000 2.376 205 L HA -0.085 4.256 4.340 0.000 0.000 0.219 205 L C 1.919 178.837 176.870 0.080 0.000 1.133 205 L CA 0.857 55.694 54.840 -0.005 0.000 0.816 205 L CB -0.806 40.908 42.059 -0.575 0.000 0.933 205 L HN 0.033 nan 8.230 nan 0.000 0.449 206 N N 0.908 119.780 118.700 0.286 0.000 2.142 206 N HA -0.136 4.604 4.740 0.000 0.000 0.186 206 N C 1.985 177.621 175.510 0.209 0.000 1.023 206 N CA 1.529 54.733 53.050 0.257 0.000 0.852 206 N CB -0.184 38.438 38.487 0.225 0.000 0.998 206 N HN 0.288 nan 8.380 nan 0.000 0.424 207 A N 1.045 123.966 122.820 0.168 0.000 1.902 207 A HA -0.002 4.318 4.320 0.000 0.000 0.217 207 A C 2.365 180.082 177.584 0.221 0.000 1.181 207 A CA 1.995 54.137 52.037 0.175 0.000 0.623 207 A CB -0.846 18.218 19.000 0.107 0.000 0.818 207 A HN 0.319 nan 8.150 nan 0.000 0.443 208 A N -0.666 122.226 122.820 0.120 0.000 1.902 208 A HA 0.018 4.338 4.320 0.000 0.000 0.217 208 A C 2.241 179.858 177.584 0.055 0.000 1.181 208 A CA 1.760 53.833 52.037 0.060 0.000 0.623 208 A CB -0.877 18.105 19.000 -0.029 0.000 0.818 208 A HN 0.371 nan 8.150 nan 0.000 0.443 209 V N -2.002 117.953 119.914 0.070 0.000 2.295 209 V HA -0.263 3.857 4.120 0.000 0.000 0.246 209 V C 2.180 178.336 176.094 0.103 0.000 1.049 209 V CA 1.916 64.253 62.300 0.062 0.000 1.024 209 V CB -0.998 30.885 31.823 0.100 0.000 0.648 209 V HN 0.874 nan 8.190 nan 0.000 0.447 210 W N 0.505 121.815 121.300 0.016 0.000 2.318 210 W HA -0.282 4.378 4.660 0.000 0.000 0.313 210 W C 2.209 178.728 176.519 -0.001 0.000 1.221 210 W CA 2.216 59.575 57.345 0.024 0.000 1.266 210 W CB -0.365 29.128 29.460 0.055 0.000 1.150 210 W HN 0.237 nan 8.180 nan 0.000 0.496 211 L N 1.560 122.882 121.223 0.164 0.000 2.027 211 L HA -0.028 4.312 4.340 0.000 0.000 0.206 211 L C 2.529 179.231 176.870 -0.279 0.000 1.074 211 L CA 2.847 57.626 54.840 -0.102 0.000 0.745 211 L CB -1.501 40.632 42.059 0.123 0.000 0.898 211 L HN 0.070 nan 8.230 nan 0.000 0.433 212 A N -0.329 122.395 122.820 -0.160 0.000 1.908 212 A HA -0.253 4.067 4.320 0.000 0.000 0.218 212 A C 2.429 179.883 177.584 -0.217 0.000 1.181 212 A CA 2.050 53.986 52.037 -0.167 0.000 0.627 212 A CB -0.582 18.354 19.000 -0.107 0.000 0.818 212 A HN 0.535 nan 8.150 nan 0.000 0.445 213 R N -0.760 119.594 120.500 -0.243 0.000 2.062 213 R HA -0.069 4.271 4.340 0.000 0.000 0.231 213 R C 2.300 178.394 176.300 -0.343 0.000 1.136 213 R CA 1.272 57.220 56.100 -0.253 0.000 0.948 213 R CB -0.284 29.879 30.300 -0.228 0.000 0.845 213 R HN 0.307 nan 8.270 nan 0.000 0.430 214 K N 0.402 120.475 120.400 -0.546 0.000 2.001 214 K HA -0.159 4.161 4.320 0.000 0.000 0.214 214 K C 2.066 178.401 176.600 -0.443 0.000 1.050 214 K CA 1.545 57.483 56.287 -0.581 0.000 0.934 214 K CB -0.172 31.789 32.500 -0.899 0.000 0.718 214 K HN 0.135 nan 8.250 nan 0.000 0.443 215 M N 0.026 119.347 119.600 -0.466 0.000 2.108 215 M HA -0.127 4.353 4.480 0.000 0.000 0.261 215 M C 2.355 178.504 176.300 -0.252 0.000 1.066 215 M CA 1.518 56.585 55.300 -0.388 0.000 1.107 215 M CB -1.314 31.066 32.600 -0.367 0.000 1.356 215 M HN 0.119 nan 8.290 nan 0.000 0.406 216 A N 0.358 123.047 122.820 -0.219 0.000 1.902 216 A HA -0.141 4.179 4.320 0.000 0.000 0.217 216 A C 2.412 179.911 177.584 -0.142 0.000 1.181 216 A CA 2.405 54.348 52.037 -0.156 0.000 0.623 216 A CB -0.899 18.019 19.000 -0.136 0.000 0.818 216 A HN 0.613 nan 8.150 nan 0.000 0.443 217 S N -1.265 114.335 115.700 -0.166 0.000 2.489 217 S HA 0.045 4.515 4.470 0.000 0.000 0.228 217 S C 1.360 175.883 174.600 -0.128 0.000 0.995 217 S CA 0.914 59.033 58.200 -0.136 0.000 0.934 217 S CB -0.236 62.879 63.200 -0.141 0.000 0.771 217 S HN 0.177 nan 8.310 nan 0.000 0.522 218 L N 1.691 122.821 121.223 -0.155 0.000 2.599 218 L HA 0.394 4.734 4.340 0.000 0.000 0.230 218 L C 1.868 178.675 176.870 -0.105 0.000 1.141 218 L CA 0.755 55.515 54.840 -0.134 0.000 0.877 218 L CB -1.042 40.921 42.059 -0.160 0.000 1.009 218 L HN 0.608 nan 8.230 nan 0.000 0.447 219 G N -0.038 108.703 108.800 -0.098 0.000 2.153 219 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 219 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 219 G C 0.366 175.227 174.900 -0.065 0.000 0.994 219 G CA 0.333 45.390 45.100 -0.072 0.000 0.698 219 G HN 0.507 nan 8.290 nan 0.000 0.521 220 E N 0.605 120.752 120.200 -0.090 0.000 3.406 220 E HA 0.292 4.642 4.350 0.000 0.000 0.210 220 E C -2.711 173.821 176.600 -0.113 0.000 1.167 220 E CA -1.972 54.380 56.400 -0.080 0.000 1.132 220 E CB 1.249 30.910 29.700 -0.065 0.000 1.309 220 E HN 0.291 nan 8.360 nan 0.000 0.424 221 P HA -0.055 nan 4.420 nan 0.000 0.267 221 P C 0.035 177.273 177.300 -0.102 0.000 1.200 221 P CA 0.019 63.054 63.100 -0.108 0.000 0.772 221 P CB 0.684 32.335 31.700 -0.081 0.000 0.855 222 L N 2.857 124.012 121.223 -0.114 0.000 2.490 222 L HA 0.083 4.423 4.340 0.000 0.000 0.274 222 L C 1.390 178.220 176.870 -0.067 0.000 1.201 222 L CA 0.340 55.123 54.840 -0.096 0.000 0.869 222 L CB -0.110 41.889 42.059 -0.100 0.000 1.123 222 L HN 0.302 nan 8.230 nan 0.000 0.484 223 R N 1.141 121.610 120.500 -0.052 0.000 2.536 223 R HA 0.260 4.600 4.340 0.000 0.000 0.279 223 R C 0.038 176.322 176.300 -0.026 0.000 1.001 223 R CA -0.728 55.351 56.100 -0.035 0.000 1.027 223 R CB 1.413 31.698 30.300 -0.025 0.000 1.096 223 R HN 0.585 nan 8.270 nan 0.000 0.502 224 T N -0.383 114.160 114.554 -0.019 0.000 2.933 224 T HA 0.125 4.475 4.350 0.000 0.000 0.306 224 T C 1.273 175.975 174.700 0.004 0.000 1.045 224 T CA 1.426 63.520 62.100 -0.010 0.000 1.143 224 T CB 0.195 69.058 68.868 -0.009 0.000 1.003 224 T HN 0.801 nan 8.240 nan 0.000 0.540 225 G N 3.802 112.612 108.800 0.017 0.000 2.241 225 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 225 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 225 G C -0.029 174.892 174.900 0.034 0.000 0.998 225 G CA 0.131 45.254 45.100 0.038 0.000 0.621 225 G HN 0.838 nan 8.290 nan 0.000 0.519 226 D N 0.268 120.674 120.400 0.010 0.000 2.449 226 D HA 0.405 5.045 4.640 0.000 0.000 0.236 226 D C 0.577 176.879 176.300 0.003 0.000 1.149 226 D CA 0.178 54.175 54.000 -0.004 0.000 0.878 226 D CB 1.164 41.945 40.800 -0.031 0.000 1.198 226 D HN 0.449 nan 8.370 nan 0.000 0.446 227 I N 1.967 122.531 120.570 -0.010 0.000 2.392 227 I HA 0.351 4.521 4.170 0.000 0.000 0.295 227 I C -0.756 175.323 176.117 -0.063 0.000 0.985 227 I CA -0.615 60.672 61.300 -0.021 0.000 1.221 227 I CB 0.720 38.709 38.000 -0.018 0.000 1.366 227 I HN 0.202 nan 8.210 nan 0.000 0.467 228 I N 7.995 128.536 120.570 -0.049 0.000 2.418 228 I HA 0.296 4.467 4.170 0.000 0.000 0.287 228 I C -0.800 175.287 176.117 -0.050 0.000 1.008 228 I CA -0.583 60.688 61.300 -0.047 0.000 1.104 228 I CB 1.635 39.624 38.000 -0.019 0.000 1.264 228 I HN 0.386 nan 8.210 nan 0.000 0.438 229 L N 6.030 127.211 121.223 -0.071 0.000 2.283 229 L HA 0.231 4.571 4.340 0.000 0.000 0.287 229 L C 1.354 178.231 176.870 0.012 0.000 1.073 229 L CA -0.219 54.591 54.840 -0.050 0.000 0.822 229 L CB 1.143 43.145 42.059 -0.096 0.000 1.186 229 L HN 0.704 nan 8.230 nan 0.000 0.436 230 T N -1.158 113.411 114.554 0.025 0.000 3.129 230 T HA 0.366 4.716 4.350 0.000 0.000 0.251 230 T C 0.763 175.497 174.700 0.058 0.000 1.117 230 T CA 0.184 62.313 62.100 0.048 0.000 1.034 230 T CB 0.135 69.027 68.868 0.040 0.000 0.968 230 T HN 0.871 nan 8.240 nan 0.000 0.526 231 G N 0.472 109.306 108.800 0.056 0.000 2.484 231 G HA2 0.400 4.360 3.960 0.000 0.000 0.685 231 G HA3 0.400 4.360 3.960 0.000 0.000 0.685 231 G C -0.374 174.578 174.900 0.088 0.000 1.294 231 G CA -0.679 44.465 45.100 0.072 0.000 0.879 231 G HN 0.874 nan 8.290 nan 0.000 0.646 232 A N 0.112 122.998 122.820 0.111 0.000 2.488 232 A HA 0.587 4.907 4.320 0.000 0.000 0.249 232 A C 1.553 179.282 177.584 0.243 0.000 1.083 232 A CA 0.528 52.635 52.037 0.116 0.000 0.768 232 A CB 0.206 19.208 19.000 0.003 0.000 1.017 232 A HN 1.294 nan 8.150 nan 0.000 0.496 233 L N 2.278 123.589 121.223 0.147 0.000 2.341 233 L HA 0.229 4.569 4.340 0.000 0.000 0.214 233 L C 1.350 178.318 176.870 0.164 0.000 1.115 233 L CA 0.896 55.812 54.840 0.127 0.000 0.820 233 L CB -0.154 41.946 42.059 0.069 0.000 0.944 233 L HN 0.834 nan 8.230 nan 0.000 0.452 234 G N -1.511 107.381 108.800 0.152 0.000 2.687 234 G HA2 0.486 4.447 3.960 0.000 0.000 0.291 234 G HA3 0.486 4.447 3.960 0.000 0.000 0.291 234 G C -2.980 171.920 174.900 -0.000 0.000 1.420 234 G CA -0.847 44.328 45.100 0.125 0.000 0.796 234 G HN -0.342 nan 8.290 nan 0.000 0.485 235 P HA 0.234 nan 4.420 nan 0.000 0.268 235 P C 0.506 177.739 177.300 -0.113 0.000 1.205 235 P CA -0.155 62.872 63.100 -0.121 0.000 0.771 235 P CB 0.539 32.193 31.700 -0.077 0.000 0.858 236 M N 2.334 121.835 119.600 -0.165 0.000 2.226 236 M HA 0.480 4.960 4.480 0.000 0.000 0.324 236 M C -0.200 175.997 176.300 -0.172 0.000 1.112 236 M CA -0.523 54.671 55.300 -0.177 0.000 1.176 236 M CB 0.684 33.141 32.600 -0.238 0.000 1.430 236 M HN 0.158 nan 8.290 nan 0.000 0.462 237 V N 0.150 119.963 119.914 -0.168 0.000 2.962 237 V HA 0.921 5.042 4.120 0.000 0.000 0.313 237 V C -0.338 175.663 176.094 -0.155 0.000 1.099 237 V CA -0.682 61.549 62.300 -0.116 0.000 0.971 237 V CB 1.516 33.352 31.823 0.020 0.000 1.028 237 V HN 1.209 nan 8.190 nan 0.000 0.430 238 A N 3.521 126.280 122.820 -0.102 0.000 2.440 238 A HA 0.636 4.956 4.320 0.000 0.000 0.251 238 A C -0.044 177.539 177.584 -0.001 0.000 1.089 238 A CA -0.184 51.797 52.037 -0.094 0.000 0.779 238 A CB 0.375 19.334 19.000 -0.067 0.000 1.022 238 A HN 1.442 nan 8.150 nan 0.000 0.492 239 V N 3.795 123.668 119.914 -0.069 0.000 2.439 239 V HA 0.231 4.351 4.120 0.000 0.000 0.282 239 V C 0.114 176.261 176.094 0.088 0.000 1.039 239 V CA -0.398 61.863 62.300 -0.065 0.000 0.913 239 V CB 0.987 32.496 31.823 -0.523 0.000 0.983 239 V HN 1.015 nan 8.190 nan 0.000 0.460 240 N N 2.095 120.829 118.700 0.056 0.000 2.404 240 N HA 0.721 5.461 4.740 0.000 0.000 0.297 240 N C -0.212 175.093 175.510 -0.341 0.000 1.163 240 N CA -0.696 52.300 53.050 -0.089 0.000 0.864 240 N CB 1.365 39.790 38.487 -0.102 0.000 1.247 240 N HN 0.841 nan 8.380 nan 0.000 0.510 241 A N 0.362 122.610 122.820 -0.953 0.000 2.584 241 A HA 0.358 4.678 4.320 0.000 0.000 0.239 241 A C 1.504 178.926 177.584 -0.269 0.000 1.043 241 A CA 0.942 52.480 52.037 -0.832 0.000 0.756 241 A CB -1.129 17.362 19.000 -0.848 0.000 0.963 241 A HN 1.034 nan 8.150 nan 0.000 0.511 242 G N 2.003 110.760 108.800 -0.072 0.000 2.234 242 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 242 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 242 G C 0.053 174.972 174.900 0.031 0.000 0.987 242 G CA 0.432 45.528 45.100 -0.006 0.000 0.625 242 G HN 0.900 nan 8.290 nan 0.000 0.532 243 D N 0.402 120.836 120.400 0.057 0.000 2.488 243 D HA 0.345 4.985 4.640 0.000 0.000 0.238 243 D C 0.801 177.163 176.300 0.104 0.000 1.138 243 D CA 0.326 54.327 54.000 0.001 0.000 0.873 243 D CB 0.579 41.377 40.800 -0.003 0.000 1.183 243 D HN 0.475 nan 8.370 nan 0.000 0.458 244 R N 2.858 123.297 120.500 -0.101 0.000 2.310 244 R HA 0.325 4.665 4.340 0.000 0.000 0.324 244 R C -1.195 175.007 176.300 -0.163 0.000 0.955 244 R CA -0.546 55.541 56.100 -0.020 0.000 0.830 244 R CB 0.357 30.643 30.300 -0.024 0.000 1.154 244 R HN 0.197 nan 8.270 nan 0.000 0.458 245 F N 1.990 122.014 119.950 0.124 0.000 2.450 245 F HA 0.362 4.889 4.527 0.000 0.000 0.332 245 F C 0.188 176.026 175.800 0.063 0.000 1.093 245 F CA -0.474 57.589 58.000 0.105 0.000 1.003 245 F CB 1.980 41.073 39.000 0.155 0.000 1.151 245 F HN 0.497 nan 8.300 nan 0.000 0.474 246 E N 1.878 122.219 120.200 0.236 0.000 2.278 246 E HA 0.733 5.083 4.350 0.000 0.000 0.272 246 E C -1.854 174.836 176.600 0.151 0.000 0.890 246 E CA -0.745 55.737 56.400 0.136 0.000 0.770 246 E CB 1.652 31.409 29.700 0.095 0.000 1.212 246 E HN 0.713 nan 8.360 nan 0.000 0.415 247 A N 4.467 127.325 122.820 0.064 0.000 2.350 247 A HA 0.588 4.908 4.320 0.000 0.000 0.324 247 A C -1.256 176.298 177.584 -0.049 0.000 1.118 247 A CA -0.623 51.466 52.037 0.086 0.000 0.783 247 A CB 0.953 20.002 19.000 0.081 0.000 1.236 247 A HN 0.725 nan 8.150 nan 0.000 0.457 248 H N 1.635 120.737 119.070 0.054 0.000 2.505 248 H HA 0.462 5.018 4.556 0.000 0.000 0.338 248 H C -1.226 174.126 175.328 0.040 0.000 1.057 248 H CA -0.195 55.878 56.048 0.043 0.000 1.202 248 H CB 1.643 31.426 29.762 0.036 0.000 1.466 248 H HN 0.494 nan 8.280 nan 0.000 0.499 249 I N 2.556 123.197 120.570 0.118 0.000 2.382 249 I HA 0.049 4.219 4.170 0.000 0.000 0.285 249 I C 0.611 176.778 176.117 0.083 0.000 1.007 249 I CA -0.394 60.958 61.300 0.085 0.000 1.142 249 I CB 1.718 39.751 38.000 0.056 0.000 1.289 249 I HN 0.452 nan 8.210 nan 0.000 0.453 250 E N 5.162 125.408 120.200 0.077 0.000 2.480 250 E HA 0.063 4.413 4.350 0.000 0.000 0.258 250 E C 1.181 177.816 176.600 0.057 0.000 0.984 250 E CA 1.147 57.587 56.400 0.066 0.000 0.930 250 E CB 0.463 30.193 29.700 0.050 0.000 0.936 250 E HN 0.955 nan 8.360 nan 0.000 0.466 251 G N 3.856 112.692 108.800 0.059 0.000 2.179 251 G HA2 -0.286 3.675 3.960 0.000 0.000 0.260 251 G HA3 -0.286 3.675 3.960 0.000 0.000 0.260 251 G C 0.707 175.644 174.900 0.062 0.000 0.977 251 G CA 0.525 45.660 45.100 0.057 0.000 0.641 251 G HN 0.603 nan 8.290 nan 0.000 0.533 252 I N -0.688 119.918 120.570 0.061 0.000 3.570 252 I HA 0.578 4.748 4.170 0.000 0.000 0.270 252 I C 1.555 177.702 176.117 0.051 0.000 1.162 252 I CA 1.107 62.443 61.300 0.060 0.000 1.413 252 I CB 0.839 38.873 38.000 0.056 0.000 1.437 252 I HN 0.745 nan 8.210 nan 0.000 0.457 253 G N 0.223 109.049 108.800 0.044 0.000 2.373 253 G HA2 0.294 4.254 3.960 0.000 0.000 0.250 253 G HA3 0.294 4.254 3.960 0.000 0.000 0.250 253 G C -1.404 173.487 174.900 -0.016 0.000 1.304 253 G CA 0.084 45.197 45.100 0.023 0.000 0.948 253 G HN 0.366 nan 8.290 nan 0.000 0.474 254 S N -1.525 114.131 115.700 -0.074 0.000 2.556 254 S HA 0.852 5.322 4.470 0.000 0.000 0.271 254 S C -0.949 173.577 174.600 -0.123 0.000 1.135 254 S CA -0.065 58.022 58.200 -0.189 0.000 0.858 254 S CB 1.821 64.740 63.200 -0.468 0.000 1.114 254 S HN 1.940 nan 8.310 nan 0.000 0.468 255 V N -0.318 119.529 119.914 -0.112 0.000 2.876 255 V HA 1.005 5.126 4.120 0.000 0.000 0.312 255 V C -0.047 176.029 176.094 -0.030 0.000 1.085 255 V CA -0.660 61.614 62.300 -0.044 0.000 0.945 255 V CB 1.052 32.877 31.823 0.003 0.000 1.017 255 V HN 1.501 nan 8.190 nan 0.000 0.428 256 A N 2.063 124.878 122.820 -0.008 0.000 2.475 256 A HA 1.071 5.391 4.320 0.000 0.000 0.301 256 A C -0.471 177.120 177.584 0.012 0.000 1.059 256 A CA -0.219 51.831 52.037 0.021 0.000 0.710 256 A CB 2.004 21.008 19.000 0.005 0.000 1.288 256 A HN 2.215 nan 8.150 nan 0.000 0.408 257 A N 0.688 123.530 122.820 0.038 0.000 2.549 257 A HA 0.851 5.171 4.320 0.000 0.000 0.297 257 A C -0.534 177.028 177.584 -0.036 0.000 1.061 257 A CA -0.419 51.574 52.037 -0.074 0.000 0.690 257 A CB 1.404 20.302 19.000 -0.168 0.000 1.287 257 A HN 1.020 nan 8.150 nan 0.000 0.402 258 T N 1.346 115.802 114.554 -0.164 0.000 2.841 258 T HA 0.651 5.001 4.350 0.000 0.000 0.283 258 T C -0.884 173.689 174.700 -0.213 0.000 1.000 258 T CA -0.054 62.011 62.100 -0.058 0.000 0.977 258 T CB 0.648 69.501 68.868 -0.025 0.000 0.979 258 T HN 0.342 nan 8.240 nan 0.000 0.446 259 F N 2.034 122.031 119.950 0.079 0.000 2.421 259 F HA 0.480 5.007 4.527 0.000 0.000 0.337 259 F C 1.508 177.345 175.800 0.061 0.000 1.105 259 F CA -0.713 57.347 58.000 0.100 0.000 1.049 259 F CB 1.355 40.490 39.000 0.225 0.000 1.139 259 F HN 0.683 nan 8.300 nan 0.000 0.479 260 S N 1.472 117.302 115.700 0.217 0.000 2.562 260 S HA 0.462 4.932 4.470 0.000 0.000 0.256 260 S C 0.140 174.803 174.600 0.105 0.000 1.248 260 S CA -0.679 57.598 58.200 0.129 0.000 0.988 260 S CB 0.423 63.692 63.200 0.114 0.000 1.035 260 S HN 0.533 nan 8.310 nan 0.000 0.548 261 S N 0.000 115.738 115.700 0.063 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.203 58.200 0.006 0.000 1.107 261 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517