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 1hvg_1_A DATA FIRST_RESID 4 DATA SEQUENCE VLRGTVTDFP GFDERADAET LRKAMKGLGT DEESILTLLT SRSNAQRQEI DATA SEQUENCE SAAFKTLFGR DLLDDLKSEL TGKFQKLIVA LMKPSRLYDA YELKHALKGA DATA SEQUENCE GTNEKVLTEI IASRTPEELR AIKQVYEEEY GSSLEDDVVG DTSGYYQRML DATA SEQUENCE VVLLQANRDP DAGIDEAQVE QDAQALFQAG ELKWGTDEEK FITIFGTRSV DATA SEQUENCE SHLRKVFDKY MTISGFQIEE TIDRETSGNL EQLLLAVVKS IRSIPAYLAE DATA SEQUENCE TLYYAMKGAG TDDHTLIRVM VSRSEIDLFN IRKEFRKNFA TSLYSMIKGD DATA SEQUENCE TSGDYKKALL LLC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.134 176.094 0.067 0.000 1.182 4 V CA 0.000 62.344 62.300 0.073 0.000 1.235 4 V CB 0.000 31.860 31.823 0.061 0.000 1.184 5 L N 4.662 125.923 121.223 0.063 0.000 1.264 5 L HA 0.630 4.972 4.340 0.004 0.000 0.095 5 L C -0.459 176.425 176.870 0.024 0.000 1.410 5 L CA 1.207 56.075 54.840 0.047 0.000 1.187 5 L CB 0.101 42.200 42.059 0.067 0.000 2.452 5 L HN 0.799 nan 8.230 nan 0.000 0.464 6 R N -0.455 120.068 120.500 0.038 0.000 2.643 6 R HA 0.709 5.051 4.340 0.004 0.000 0.269 6 R C -0.167 176.165 176.300 0.054 0.000 1.037 6 R CA 0.015 56.106 56.100 -0.014 0.000 0.894 6 R CB 1.845 32.061 30.300 -0.141 0.000 1.238 6 R HN 0.313 nan 8.270 nan 0.000 0.459 7 G N -0.516 108.303 108.800 0.032 0.000 3.134 7 G HA2 0.365 4.327 3.960 0.004 0.000 0.158 7 G HA3 0.365 4.327 3.960 0.004 0.000 0.158 7 G C -0.265 174.691 174.900 0.092 0.000 1.334 7 G CA 0.488 45.634 45.100 0.077 0.000 1.001 7 G HN 0.486 nan 8.290 nan 0.000 0.600 8 T N -1.429 113.172 114.554 0.077 0.000 3.525 8 T HA 0.166 4.519 4.350 0.004 0.000 0.286 8 T C 0.318 175.049 174.700 0.052 0.000 0.944 8 T CA -0.070 62.080 62.100 0.083 0.000 1.063 8 T CB 0.158 69.098 68.868 0.119 0.000 1.179 8 T HN 0.207 nan 8.240 nan 0.000 0.493 9 V N 3.175 123.114 119.914 0.042 0.000 2.583 9 V HA 0.547 4.670 4.120 0.004 0.000 0.287 9 V C 0.139 176.245 176.094 0.020 0.000 1.051 9 V CA 0.299 62.618 62.300 0.031 0.000 1.010 9 V CB 1.230 33.065 31.823 0.019 0.000 0.988 9 V HN 0.361 nan 8.190 nan 0.000 0.478 10 T N 2.778 117.346 114.554 0.023 0.000 2.901 10 T HA 0.308 4.660 4.350 0.004 0.000 0.293 10 T C -0.886 173.825 174.700 0.017 0.000 1.084 10 T CA -0.647 61.459 62.100 0.009 0.000 1.008 10 T CB 1.539 70.407 68.868 0.001 0.000 1.170 10 T HN 0.715 nan 8.240 nan 0.000 0.509 11 D N 1.439 121.834 120.400 -0.009 0.000 2.487 11 D HA 0.165 4.807 4.640 0.004 0.000 0.243 11 D C -0.418 175.911 176.300 0.048 0.000 1.154 11 D CA 0.331 54.319 54.000 -0.019 0.000 0.876 11 D CB 0.140 40.905 40.800 -0.059 0.000 1.161 11 D HN 0.273 nan 8.370 nan 0.000 0.478 12 F N 5.296 125.212 119.950 -0.056 0.000 2.578 12 F HA 0.186 4.715 4.527 0.003 0.000 0.381 12 F C -1.809 174.028 175.800 0.062 0.000 1.069 12 F CA -2.154 55.859 58.000 0.023 0.000 1.231 12 F CB 0.403 39.451 39.000 0.079 0.000 1.086 12 F HN 0.249 nan 8.300 nan 0.000 0.564 13 P HA 0.215 nan 4.420 nan 0.000 0.276 13 P C 0.069 177.145 177.300 -0.373 0.000 1.243 13 P CA 0.293 63.182 63.100 -0.352 0.000 0.768 13 P CB 0.975 32.483 31.700 -0.320 0.000 0.856 14 G N 3.159 111.932 108.800 -0.045 0.000 2.256 14 G HA2 -0.272 3.691 3.960 0.004 0.000 0.272 14 G HA3 -0.272 3.691 3.960 0.004 0.000 0.272 14 G C -0.245 174.820 174.900 0.276 0.000 1.076 14 G CA -0.164 44.971 45.100 0.059 0.000 0.882 14 G HN 0.627 nan 8.290 nan 0.000 0.497 15 F N 0.718 120.825 119.950 0.261 0.000 2.444 15 F HA 0.640 5.169 4.527 0.003 0.000 0.331 15 F C 0.101 176.010 175.800 0.181 0.000 1.167 15 F CA -0.463 57.767 58.000 0.384 0.000 1.262 15 F CB 1.162 40.366 39.000 0.339 0.000 1.196 15 F HN 0.105 nan 8.300 nan 0.000 0.583 16 D N 2.994 122.935 120.400 -0.765 0.000 2.763 16 D HA 0.129 4.771 4.640 0.004 0.000 0.235 16 D C 0.062 175.835 176.300 -0.879 0.000 1.334 16 D CA -0.257 53.302 54.000 -0.735 0.000 0.950 16 D CB 1.664 42.309 40.800 -0.257 0.000 1.433 16 D HN 0.655 nan 8.370 nan 0.000 0.580 17 E N 2.340 121.998 120.200 -0.904 0.000 2.031 17 E HA -0.132 4.220 4.350 0.004 0.000 0.193 17 E C 1.826 178.340 176.600 -0.144 0.000 0.994 17 E CA 1.265 57.446 56.400 -0.364 0.000 0.800 17 E CB 0.098 29.749 29.700 -0.082 0.000 0.752 17 E HN 0.405 nan 8.360 nan 0.000 0.447 18 R N 0.447 120.861 120.500 -0.143 0.000 2.083 18 R HA -0.106 4.236 4.340 0.004 0.000 0.237 18 R C 2.376 178.650 176.300 -0.042 0.000 1.137 18 R CA 1.409 57.461 56.100 -0.080 0.000 0.951 18 R CB -0.569 29.673 30.300 -0.097 0.000 0.851 18 R HN 0.243 nan 8.270 nan 0.000 0.434 19 A N 1.544 124.321 122.820 -0.071 0.000 1.883 19 A HA -0.209 4.113 4.320 0.004 0.000 0.217 19 A C 1.565 179.150 177.584 0.003 0.000 1.186 19 A CA 1.991 54.009 52.037 -0.032 0.000 0.624 19 A CB -0.458 18.511 19.000 -0.051 0.000 0.822 19 A HN 0.205 nan 8.150 nan 0.000 0.444 20 D N 0.038 120.430 120.400 -0.013 0.000 2.144 20 D HA 0.011 4.653 4.640 0.004 0.000 0.200 20 D C 2.166 178.541 176.300 0.125 0.000 0.978 20 D CA 1.406 55.430 54.000 0.039 0.000 0.833 20 D CB -0.469 40.367 40.800 0.060 0.000 0.961 20 D HN 0.436 nan 8.370 nan 0.000 0.470 21 A N 0.929 123.853 122.820 0.172 0.000 1.877 21 A HA -0.206 4.116 4.320 0.004 0.000 0.216 21 A C 2.109 179.887 177.584 0.323 0.000 1.186 21 A CA 1.551 53.798 52.037 0.349 0.000 0.620 21 A CB -0.629 18.564 19.000 0.321 0.000 0.822 21 A HN 0.153 nan 8.150 nan 0.000 0.443 22 E N -0.769 119.566 120.200 0.225 0.000 2.118 22 E HA -0.135 4.217 4.350 0.004 0.000 0.195 22 E C 2.049 178.702 176.600 0.088 0.000 0.992 22 E CA 1.743 58.254 56.400 0.184 0.000 0.804 22 E CB -0.222 29.561 29.700 0.138 0.000 0.741 22 E HN 0.650 nan 8.360 nan 0.000 0.458 23 T N 0.967 115.570 114.554 0.081 0.000 2.833 23 T HA -0.098 4.254 4.350 0.004 0.000 0.269 23 T C 1.536 176.275 174.700 0.066 0.000 1.054 23 T CA 0.612 62.743 62.100 0.052 0.000 1.135 23 T CB 0.047 68.935 68.868 0.033 0.000 0.869 23 T HN 0.032 nan 8.240 nan 0.000 0.466 24 L N 0.921 122.220 121.223 0.126 0.000 2.209 24 L HA 0.200 4.543 4.340 0.004 0.000 0.207 24 L C 2.574 179.542 176.870 0.163 0.000 1.094 24 L CA 1.209 56.138 54.840 0.148 0.000 0.790 24 L CB -1.202 40.969 42.059 0.187 0.000 0.932 24 L HN 0.149 nan 8.230 nan 0.000 0.447 25 R N 0.912 121.476 120.500 0.108 0.000 2.083 25 R HA -0.169 4.174 4.340 0.004 0.000 0.237 25 R C 2.223 178.417 176.300 -0.177 0.000 1.137 25 R CA 1.674 57.637 56.100 -0.227 0.000 0.951 25 R CB -0.209 29.572 30.300 -0.865 0.000 0.851 25 R HN 0.212 nan 8.270 nan 0.000 0.434 26 K N -0.346 119.989 120.400 -0.109 0.000 1.991 26 K HA -0.082 4.240 4.320 0.004 0.000 0.212 26 K C 2.050 178.633 176.600 -0.029 0.000 1.049 26 K CA 1.594 57.842 56.287 -0.066 0.000 0.932 26 K CB -0.400 32.083 32.500 -0.029 0.000 0.717 26 K HN 0.300 nan 8.250 nan 0.000 0.441 27 A N 0.647 123.469 122.820 0.004 0.000 2.093 27 A HA -0.191 4.131 4.320 0.004 0.000 0.222 27 A C 1.886 179.484 177.584 0.023 0.000 1.162 27 A CA 1.792 53.843 52.037 0.022 0.000 0.655 27 A CB -0.376 18.649 19.000 0.042 0.000 0.805 27 A HN 0.303 nan 8.150 nan 0.000 0.461 28 M N -2.255 117.354 119.600 0.016 0.000 2.338 28 M HA 0.146 4.629 4.480 0.004 0.000 0.276 28 M C 0.617 176.911 176.300 -0.010 0.000 1.057 28 M CA -0.004 55.305 55.300 0.015 0.000 1.079 28 M CB 0.460 33.079 32.600 0.033 0.000 1.547 28 M HN 0.154 nan 8.290 nan 0.000 0.549 29 K N 2.359 122.733 120.400 -0.043 0.000 2.315 29 K HA 0.274 4.596 4.320 0.004 0.000 0.281 29 K C 0.318 176.894 176.600 -0.040 0.000 1.086 29 K CA 0.854 57.102 56.287 -0.065 0.000 1.042 29 K CB -0.309 32.123 32.500 -0.114 0.000 0.949 29 K HN 0.374 nan 8.250 nan 0.000 0.450 30 G N 2.849 111.632 108.800 -0.028 0.000 2.378 30 G HA2 -0.199 3.763 3.960 0.004 0.000 0.198 30 G HA3 -0.199 3.763 3.960 0.004 0.000 0.198 30 G C -1.411 173.484 174.900 -0.009 0.000 1.223 30 G CA -0.522 44.567 45.100 -0.019 0.000 1.088 30 G HN 0.579 nan 8.290 nan 0.000 0.530 31 L N 2.160 123.379 121.223 -0.006 0.000 2.319 31 L HA 0.591 4.934 4.340 0.004 0.000 0.280 31 L C 1.220 178.091 176.870 0.002 0.000 1.099 31 L CA 2.181 57.020 54.840 -0.002 0.000 0.828 31 L CB 0.409 42.467 42.059 -0.002 0.000 1.150 31 L HN 2.753 nan 8.230 nan 0.000 0.442 32 G N 3.321 112.124 108.800 0.006 0.000 2.782 32 G HA2 -0.100 3.862 3.960 0.004 0.000 0.228 32 G HA3 -0.100 3.862 3.960 0.004 0.000 0.228 32 G C -0.577 174.333 174.900 0.017 0.000 1.372 32 G CA -0.378 44.729 45.100 0.012 0.000 0.862 32 G HN 0.912 nan 8.290 nan 0.000 0.547 33 T N -0.578 113.993 114.554 0.027 0.000 2.923 33 T HA 0.515 4.868 4.350 0.004 0.000 0.311 33 T C -1.235 173.491 174.700 0.043 0.000 1.183 33 T CA -0.294 61.830 62.100 0.040 0.000 1.020 33 T CB 2.165 71.070 68.868 0.062 0.000 1.165 33 T HN 0.772 nan 8.240 nan 0.000 0.482 34 D N 1.314 121.740 120.400 0.043 0.000 2.524 34 D HA 0.256 4.898 4.640 0.004 0.000 0.222 34 D C 0.968 177.310 176.300 0.069 0.000 1.142 34 D CA -0.415 53.609 54.000 0.039 0.000 0.973 34 D CB 0.660 41.476 40.800 0.027 0.000 1.025 34 D HN 0.463 nan 8.370 nan 0.000 0.519 35 E N 1.279 121.527 120.200 0.080 0.000 2.097 35 E HA -0.208 4.144 4.350 0.004 0.000 0.196 35 E C 1.576 178.230 176.600 0.089 0.000 1.000 35 E CA 1.236 57.718 56.400 0.137 0.000 0.804 35 E CB 0.256 29.959 29.700 0.006 0.000 0.740 35 E HN 0.458 nan 8.360 nan 0.000 0.454 36 E N 0.043 120.251 120.200 0.015 0.000 2.051 36 E HA -0.131 4.221 4.350 0.004 0.000 0.192 36 E C 2.232 178.861 176.600 0.048 0.000 0.991 36 E CA 1.170 57.576 56.400 0.009 0.000 0.799 36 E CB -0.451 29.245 29.700 -0.007 0.000 0.748 36 E HN 0.130 nan 8.360 nan 0.000 0.449 37 S N 0.880 116.608 115.700 0.048 0.000 2.419 37 S HA -0.069 4.404 4.470 0.004 0.000 0.233 37 S C 2.123 176.757 174.600 0.058 0.000 1.016 37 S CA 0.597 58.822 58.200 0.042 0.000 0.974 37 S CB -0.200 63.019 63.200 0.032 0.000 0.786 37 S HN 0.190 nan 8.310 nan 0.000 0.492 38 I N 1.445 122.071 120.570 0.094 0.000 2.072 38 I HA -0.191 3.982 4.170 0.004 0.000 0.235 38 I C 2.395 178.585 176.117 0.121 0.000 1.058 38 I CA 1.156 62.517 61.300 0.100 0.000 1.320 38 I CB -0.564 37.519 38.000 0.138 0.000 1.047 38 I HN 0.244 nan 8.210 nan 0.000 0.397 39 L N 0.540 121.905 121.223 0.237 0.000 2.021 39 L HA -0.292 4.050 4.340 0.004 0.000 0.215 39 L C 2.566 179.507 176.870 0.119 0.000 1.074 39 L CA 2.200 57.195 54.840 0.258 0.000 0.760 39 L CB -0.539 41.688 42.059 0.280 0.000 0.889 39 L HN 0.320 nan 8.230 nan 0.000 0.433 40 T N 0.182 114.780 114.554 0.073 0.000 2.821 40 T HA -0.182 4.171 4.350 0.004 0.000 0.267 40 T C 1.810 176.518 174.700 0.014 0.000 1.046 40 T CA 1.591 63.715 62.100 0.039 0.000 1.139 40 T CB -0.221 68.663 68.868 0.026 0.000 0.871 40 T HN 0.361 nan 8.240 nan 0.000 0.454 41 L N 0.362 121.589 121.223 0.006 0.000 2.034 41 L HA 0.083 4.425 4.340 0.004 0.000 0.203 41 L C 2.282 179.134 176.870 -0.032 0.000 1.074 41 L CA 1.132 55.950 54.840 -0.035 0.000 0.748 41 L CB -0.247 41.800 42.059 -0.021 0.000 0.905 41 L HN 0.223 nan 8.230 nan 0.000 0.439 42 L N -0.521 120.698 121.223 -0.008 0.000 2.131 42 L HA -0.201 4.142 4.340 0.004 0.000 0.210 42 L C 2.591 179.455 176.870 -0.011 0.000 1.092 42 L CA 1.717 56.546 54.840 -0.018 0.000 0.759 42 L CB -1.084 40.958 42.059 -0.029 0.000 0.903 42 L HN 0.469 nan 8.230 nan 0.000 0.435 43 T N -3.796 110.765 114.554 0.012 0.000 2.995 43 T HA -0.083 4.269 4.350 0.004 0.000 0.269 43 T C 1.675 176.389 174.700 0.023 0.000 1.091 43 T CA 0.999 63.112 62.100 0.022 0.000 1.128 43 T CB -0.359 68.535 68.868 0.043 0.000 0.891 43 T HN 0.399 nan 8.240 nan 0.000 0.492 44 S N -0.003 115.704 115.700 0.011 0.000 2.671 44 S HA 0.404 4.876 4.470 0.004 0.000 0.220 44 S C 0.391 175.020 174.600 0.048 0.000 0.951 44 S CA -0.723 57.501 58.200 0.039 0.000 0.932 44 S CB -0.033 63.170 63.200 0.004 0.000 0.777 44 S HN 0.236 nan 8.310 nan 0.000 0.508 45 R N 2.347 122.849 120.500 0.004 0.000 2.670 45 R HA 0.517 4.859 4.340 0.004 0.000 0.289 45 R C -0.115 176.163 176.300 -0.036 0.000 0.965 45 R CA -0.336 55.755 56.100 -0.017 0.000 0.899 45 R CB 1.516 31.783 30.300 -0.055 0.000 1.173 45 R HN 0.327 nan 8.270 nan 0.000 0.456 46 S N 1.272 116.936 115.700 -0.059 0.000 2.573 46 S HA -0.047 4.425 4.470 0.004 0.000 0.277 46 S C 1.072 175.617 174.600 -0.093 0.000 1.346 46 S CA -0.401 57.758 58.200 -0.069 0.000 1.034 46 S CB 0.732 63.882 63.200 -0.082 0.000 0.879 46 S HN 0.768 nan 8.310 nan 0.000 0.528 47 N N 1.994 120.649 118.700 -0.074 0.000 2.192 47 N HA -0.232 4.511 4.740 0.004 0.000 0.188 47 N C 1.795 177.253 175.510 -0.086 0.000 1.013 47 N CA 1.582 54.584 53.050 -0.079 0.000 0.863 47 N CB -0.768 37.678 38.487 -0.067 0.000 0.990 47 N HN 0.813 nan 8.380 nan 0.000 0.430 48 A N 0.958 123.722 122.820 -0.094 0.000 1.892 48 A HA -0.219 4.104 4.320 0.004 0.000 0.218 48 A C 2.237 179.730 177.584 -0.152 0.000 1.188 48 A CA 1.700 53.675 52.037 -0.103 0.000 0.631 48 A CB -0.808 18.127 19.000 -0.108 0.000 0.822 48 A HN 0.546 nan 8.150 nan 0.000 0.447 49 Q N -0.904 118.728 119.800 -0.280 0.000 2.079 49 Q HA -0.147 4.195 4.340 0.004 0.000 0.200 49 Q C 2.286 178.210 176.000 -0.127 0.000 0.974 49 Q CA 1.407 56.923 55.803 -0.477 0.000 0.840 49 Q CB -0.189 28.068 28.738 -0.801 0.000 0.898 49 Q HN 0.641 nan 8.270 nan 0.000 0.430 50 R N 0.359 120.807 120.500 -0.086 0.000 2.170 50 R HA -0.156 4.186 4.340 0.004 0.000 0.242 50 R C 1.955 178.243 176.300 -0.019 0.000 1.145 50 R CA 0.983 57.062 56.100 -0.036 0.000 0.984 50 R CB -0.078 30.180 30.300 -0.069 0.000 0.869 50 R HN 0.288 nan 8.270 nan 0.000 0.455 51 Q N 0.294 120.081 119.800 -0.022 0.000 2.389 51 Q HA -0.024 4.319 4.340 0.004 0.000 0.204 51 Q C 1.438 177.463 176.000 0.043 0.000 0.944 51 Q CA 0.916 56.715 55.803 -0.006 0.000 0.908 51 Q CB 0.277 29.003 28.738 -0.019 0.000 1.002 51 Q HN 0.514 nan 8.270 nan 0.000 0.493 52 E N 0.423 120.680 120.200 0.095 0.000 2.122 52 E HA 0.026 4.378 4.350 0.004 0.000 0.190 52 E C 2.087 178.804 176.600 0.195 0.000 0.977 52 E CA 0.190 56.694 56.400 0.175 0.000 0.820 52 E CB 0.096 29.988 29.700 0.320 0.000 0.770 52 E HN 0.276 nan 8.360 nan 0.000 0.462 53 I N 1.375 122.081 120.570 0.226 0.000 2.151 53 I HA -0.293 3.879 4.170 0.004 0.000 0.243 53 I C 2.372 178.586 176.117 0.162 0.000 1.080 53 I CA 1.027 62.445 61.300 0.197 0.000 1.339 53 I CB -0.273 37.837 38.000 0.184 0.000 1.039 53 I HN -0.027 nan 8.210 nan 0.000 0.409 54 S N 0.621 116.369 115.700 0.081 0.000 2.400 54 S HA -0.160 4.312 4.470 0.004 0.000 0.232 54 S C 2.162 176.830 174.600 0.112 0.000 1.025 54 S CA 1.303 59.530 58.200 0.045 0.000 0.993 54 S CB -0.323 62.860 63.200 -0.029 0.000 0.808 54 S HN 0.573 nan 8.310 nan 0.000 0.478 55 A N 1.369 124.248 122.820 0.098 0.000 1.898 55 A HA 0.335 4.657 4.320 0.004 0.000 0.214 55 A C 2.343 179.980 177.584 0.088 0.000 1.183 55 A CA 1.297 53.383 52.037 0.082 0.000 0.622 55 A CB -0.971 18.064 19.000 0.060 0.000 0.824 55 A HN 0.487 nan 8.150 nan 0.000 0.444 56 A N -1.045 121.834 122.820 0.099 0.000 1.877 56 A HA -0.050 4.273 4.320 0.004 0.000 0.216 56 A C 2.036 179.667 177.584 0.077 0.000 1.186 56 A CA 1.601 53.668 52.037 0.050 0.000 0.620 56 A CB -0.753 18.276 19.000 0.049 0.000 0.822 56 A HN 0.586 nan 8.150 nan 0.000 0.443 57 F N 0.451 120.429 119.950 0.046 0.000 2.134 57 F HA -0.134 4.395 4.527 0.004 0.000 0.299 57 F C 2.188 178.055 175.800 0.112 0.000 1.097 57 F CA 2.191 60.285 58.000 0.157 0.000 1.264 57 F CB -0.159 38.938 39.000 0.161 0.000 1.001 57 F HN 0.178 nan 8.300 nan 0.000 0.479 58 K N -0.405 120.199 120.400 0.341 0.000 2.025 58 K HA -0.159 4.163 4.320 0.004 0.000 0.207 58 K C 2.192 178.820 176.600 0.047 0.000 1.049 58 K CA 2.060 58.465 56.287 0.198 0.000 0.933 58 K CB -0.458 32.123 32.500 0.135 0.000 0.714 58 K HN 0.436 nan 8.250 nan 0.000 0.438 59 T N -0.602 113.944 114.554 -0.012 0.000 2.821 59 T HA -0.121 4.231 4.350 0.004 0.000 0.267 59 T C 1.778 176.360 174.700 -0.197 0.000 1.046 59 T CA 0.881 62.933 62.100 -0.079 0.000 1.139 59 T CB -0.249 68.578 68.868 -0.069 0.000 0.871 59 T HN 0.009 nan 8.240 nan 0.000 0.454 60 L N -0.230 120.768 121.223 -0.374 0.000 2.109 60 L HA 0.292 4.634 4.340 0.004 0.000 0.207 60 L C 1.498 177.815 176.870 -0.921 0.000 1.086 60 L CA 1.447 55.828 54.840 -0.765 0.000 0.760 60 L CB -0.621 40.695 42.059 -1.237 0.000 0.910 60 L HN 0.327 nan 8.230 nan 0.000 0.437 61 F N -1.641 118.206 119.950 -0.171 0.000 2.746 61 F HA 0.433 4.962 4.527 0.003 0.000 0.320 61 F C 1.644 177.390 175.800 -0.089 0.000 1.097 61 F CA 0.021 57.911 58.000 -0.184 0.000 1.195 61 F CB -0.460 38.313 39.000 -0.378 0.000 1.056 61 F HN -0.002 nan 8.300 nan 0.000 0.562 62 G N 1.641 110.477 108.800 0.061 0.000 2.249 62 G HA2 -0.293 3.670 3.960 0.004 0.000 0.273 62 G HA3 -0.293 3.670 3.960 0.004 0.000 0.273 62 G C 0.290 175.267 174.900 0.129 0.000 1.036 62 G CA -0.006 45.139 45.100 0.075 0.000 0.824 62 G HN 0.329 nan 8.290 nan 0.000 0.504 63 R N -0.378 120.254 120.500 0.220 0.000 2.807 63 R HA 0.419 4.762 4.340 0.004 0.000 0.276 63 R C -1.367 175.162 176.300 0.382 0.000 0.979 63 R CA -0.947 55.334 56.100 0.302 0.000 0.928 63 R CB 1.491 32.023 30.300 0.388 0.000 1.191 63 R HN 0.202 nan 8.270 nan 0.000 0.471 64 D N 2.548 123.080 120.400 0.220 0.000 2.329 64 D HA 0.030 4.672 4.640 0.004 0.000 0.232 64 D C 0.944 177.185 176.300 -0.098 0.000 1.088 64 D CA -0.341 53.703 54.000 0.074 0.000 0.835 64 D CB 1.533 42.343 40.800 0.016 0.000 1.078 64 D HN 0.229 nan 8.370 nan 0.000 0.495 65 L N 5.585 126.549 121.223 -0.432 0.000 2.042 65 L HA -0.177 4.166 4.340 0.004 0.000 0.210 65 L C 1.860 178.470 176.870 -0.434 0.000 1.076 65 L CA 1.649 55.940 54.840 -0.915 0.000 0.749 65 L CB -0.714 40.715 42.059 -1.050 0.000 0.893 65 L HN 0.500 nan 8.230 nan 0.000 0.432 66 L N -0.466 120.597 121.223 -0.267 0.000 2.056 66 L HA -0.157 4.186 4.340 0.004 0.000 0.207 66 L C 1.959 178.742 176.870 -0.145 0.000 1.078 66 L CA 1.789 56.511 54.840 -0.196 0.000 0.749 66 L CB -0.929 41.034 42.059 -0.160 0.000 0.901 66 L HN 0.306 nan 8.230 nan 0.000 0.433 67 D N -0.598 119.740 120.400 -0.103 0.000 2.219 67 D HA -0.149 4.493 4.640 0.004 0.000 0.205 67 D C 1.682 177.947 176.300 -0.059 0.000 0.970 67 D CA 0.973 54.936 54.000 -0.063 0.000 0.851 67 D CB -0.148 40.635 40.800 -0.028 0.000 0.943 67 D HN 0.371 nan 8.370 nan 0.000 0.488 68 D N 0.003 120.357 120.400 -0.077 0.000 2.091 68 D HA -0.038 4.604 4.640 0.004 0.000 0.199 68 D C 2.296 178.549 176.300 -0.078 0.000 0.980 68 D CA 0.396 54.368 54.000 -0.047 0.000 0.831 68 D CB -0.358 40.432 40.800 -0.015 0.000 0.987 68 D HN 0.188 nan 8.370 nan 0.000 0.460 69 L N 0.593 121.734 121.223 -0.137 0.000 2.043 69 L HA -0.206 4.136 4.340 0.004 0.000 0.212 69 L C 2.395 179.185 176.870 -0.134 0.000 1.075 69 L CA 1.296 56.044 54.840 -0.154 0.000 0.752 69 L CB -0.371 41.562 42.059 -0.210 0.000 0.891 69 L HN -0.018 nan 8.230 nan 0.000 0.432 70 K N -0.168 120.164 120.400 -0.113 0.000 2.148 70 K HA -0.146 4.176 4.320 0.004 0.000 0.204 70 K C 2.276 178.843 176.600 -0.055 0.000 1.050 70 K CA 1.483 57.718 56.287 -0.086 0.000 0.942 70 K CB 0.076 32.532 32.500 -0.073 0.000 0.724 70 K HN 0.427 nan 8.250 nan 0.000 0.446 71 S N 0.132 115.807 115.700 -0.042 0.000 2.371 71 S HA -0.004 4.468 4.470 0.004 0.000 0.221 71 S C 1.699 176.290 174.600 -0.015 0.000 1.036 71 S CA 0.244 58.431 58.200 -0.022 0.000 0.965 71 S CB -0.195 62.998 63.200 -0.013 0.000 0.845 71 S HN 0.198 nan 8.310 nan 0.000 0.475 72 E N 1.293 121.483 120.200 -0.016 0.000 2.017 72 E HA 0.077 4.429 4.350 0.004 0.000 0.193 72 E C 0.411 177.018 176.600 0.012 0.000 0.997 72 E CA 0.538 56.939 56.400 0.001 0.000 0.804 72 E CB -0.540 29.162 29.700 0.004 0.000 0.757 72 E HN 0.366 nan 8.360 nan 0.000 0.448 73 L N 0.402 121.618 121.223 -0.012 0.000 2.436 73 L HA 0.152 4.494 4.340 0.004 0.000 0.265 73 L C 0.699 177.575 176.870 0.011 0.000 1.168 73 L CA 0.658 55.506 54.840 0.012 0.000 0.815 73 L CB 0.981 42.950 42.059 -0.149 0.000 1.109 73 L HN -0.097 nan 8.230 nan 0.000 0.462 74 T N 0.009 114.606 114.554 0.071 0.000 2.901 74 T HA 0.674 5.027 4.350 0.004 0.000 0.293 74 T C 0.210 174.936 174.700 0.044 0.000 1.084 74 T CA 0.184 62.306 62.100 0.038 0.000 1.008 74 T CB 1.185 70.075 68.868 0.038 0.000 1.170 74 T HN 1.047 nan 8.240 nan 0.000 0.509 75 G N 2.588 111.384 108.800 -0.006 0.000 2.582 75 G HA2 -0.287 3.675 3.960 0.004 0.000 0.288 75 G HA3 -0.287 3.675 3.960 0.004 0.000 0.288 75 G C 0.728 175.568 174.900 -0.101 0.000 1.247 75 G CA 0.901 45.975 45.100 -0.045 0.000 0.972 75 G HN 0.877 nan 8.290 nan 0.000 0.557 76 K N -0.565 119.704 120.400 -0.217 0.000 2.148 76 K HA 0.085 4.408 4.320 0.004 0.000 0.204 76 K C 2.305 178.711 176.600 -0.324 0.000 1.050 76 K CA 1.626 57.613 56.287 -0.500 0.000 0.942 76 K CB -0.122 31.665 32.500 -1.190 0.000 0.724 76 K HN 0.332 nan 8.250 nan 0.000 0.446 77 F N 2.521 122.335 119.950 -0.226 0.000 2.146 77 F HA -0.161 4.369 4.527 0.005 0.000 0.298 77 F C 2.448 178.230 175.800 -0.030 0.000 1.096 77 F CA 1.398 59.388 58.000 -0.017 0.000 1.275 77 F CB -0.407 38.609 39.000 0.027 0.000 1.008 77 F HN 0.020 nan 8.300 nan 0.000 0.480 78 Q N 0.671 120.377 119.800 -0.156 0.000 2.030 78 Q HA -0.265 4.078 4.340 0.004 0.000 0.204 78 Q C 2.196 178.087 176.000 -0.183 0.000 0.986 78 Q CA 2.295 57.955 55.803 -0.239 0.000 0.843 78 Q CB -0.198 28.470 28.738 -0.117 0.000 0.904 78 Q HN 0.435 nan 8.270 nan 0.000 0.420 79 K N 0.077 120.409 120.400 -0.114 0.000 2.209 79 K HA -0.165 4.157 4.320 0.004 0.000 0.204 79 K C 2.064 178.649 176.600 -0.026 0.000 1.048 79 K CA 0.937 57.185 56.287 -0.065 0.000 0.940 79 K CB -0.124 32.334 32.500 -0.070 0.000 0.729 79 K HN 0.182 nan 8.250 nan 0.000 0.451 80 L N 0.732 121.944 121.223 -0.017 0.000 2.095 80 L HA -0.043 4.299 4.340 0.004 0.000 0.204 80 L C 1.917 178.758 176.870 -0.049 0.000 1.080 80 L CA 1.272 56.150 54.840 0.063 0.000 0.759 80 L CB -0.206 42.000 42.059 0.244 0.000 0.914 80 L HN -0.018 nan 8.230 nan 0.000 0.439 81 I N -1.234 119.235 120.570 -0.168 0.000 2.202 81 I HA -0.211 3.961 4.170 0.004 0.000 0.242 81 I C 2.370 178.367 176.117 -0.199 0.000 1.091 81 I CA 1.212 62.366 61.300 -0.243 0.000 1.368 81 I CB -0.324 37.389 38.000 -0.479 0.000 1.058 81 I HN 0.047 nan 8.210 nan 0.000 0.410 82 V N 0.672 120.480 119.914 -0.175 0.000 2.287 82 V HA -0.349 3.773 4.120 0.004 0.000 0.248 82 V C 2.646 178.639 176.094 -0.169 0.000 1.053 82 V CA 2.032 64.238 62.300 -0.156 0.000 1.027 82 V CB -1.271 30.488 31.823 -0.105 0.000 0.646 82 V HN 0.534 nan 8.190 nan 0.000 0.447 83 A N -0.697 122.051 122.820 -0.120 0.000 1.902 83 A HA -0.189 4.134 4.320 0.004 0.000 0.217 83 A C 2.091 179.422 177.584 -0.421 0.000 1.181 83 A CA 1.981 53.895 52.037 -0.205 0.000 0.623 83 A CB -0.532 18.452 19.000 -0.027 0.000 0.818 83 A HN 0.454 nan 8.150 nan 0.000 0.443 84 L N -1.369 119.698 121.223 -0.260 0.000 2.478 84 L HA 0.071 4.413 4.340 0.004 0.000 0.223 84 L C 2.067 178.809 176.870 -0.214 0.000 1.140 84 L CA 1.070 55.772 54.840 -0.229 0.000 0.842 84 L CB -0.212 41.770 42.059 -0.128 0.000 0.953 84 L HN 0.259 nan 8.230 nan 0.000 0.452 85 M N -1.317 118.151 119.600 -0.219 0.000 2.466 85 M HA 0.077 4.559 4.480 0.004 0.000 0.265 85 M C 0.701 176.882 176.300 -0.200 0.000 1.122 85 M CA 0.378 55.564 55.300 -0.190 0.000 1.157 85 M CB -0.312 32.176 32.600 -0.187 0.000 1.352 85 M HN -0.096 nan 8.290 nan 0.000 0.464 86 K N 2.207 122.455 120.400 -0.254 0.000 2.473 86 K HA 0.021 4.343 4.320 0.004 0.000 0.277 86 K C -2.315 174.200 176.600 -0.143 0.000 1.052 86 K CA -0.873 55.276 56.287 -0.230 0.000 1.114 86 K CB -0.343 32.012 32.500 -0.242 0.000 0.869 86 K HN 0.067 nan 8.250 nan 0.000 0.481 87 P HA 0.025 nan 4.420 nan 0.000 0.265 87 P C 0.492 177.793 177.300 0.002 0.000 1.193 87 P CA 0.132 63.205 63.100 -0.046 0.000 0.765 87 P CB 0.594 32.274 31.700 -0.033 0.000 0.823 88 S N 2.651 118.353 115.700 0.005 0.000 2.392 88 S HA -0.238 4.234 4.470 0.004 0.000 0.232 88 S C 1.597 176.250 174.600 0.088 0.000 1.041 88 S CA 1.584 59.815 58.200 0.051 0.000 1.026 88 S CB -0.540 62.678 63.200 0.030 0.000 0.845 88 S HN 0.608 nan 8.310 nan 0.000 0.465 89 R N 0.623 121.159 120.500 0.060 0.000 2.316 89 R HA 0.154 4.496 4.340 0.004 0.000 0.202 89 R C 1.469 177.825 176.300 0.092 0.000 1.029 89 R CA 0.921 57.062 56.100 0.067 0.000 1.018 89 R CB -0.229 30.095 30.300 0.040 0.000 0.888 89 R HN 0.353 nan 8.270 nan 0.000 0.471 90 L N -0.874 120.415 121.223 0.110 0.000 2.817 90 L HA 0.161 4.504 4.340 0.004 0.000 0.248 90 L C 1.395 178.424 176.870 0.264 0.000 1.133 90 L CA -0.279 54.647 54.840 0.144 0.000 0.935 90 L CB 0.036 42.140 42.059 0.074 0.000 1.266 90 L HN 0.047 nan 8.230 nan 0.000 0.535 91 Y N 1.591 121.958 120.300 0.111 0.000 2.163 91 Y HA -0.244 4.307 4.550 0.002 0.000 0.288 91 Y C 2.064 178.096 175.900 0.220 0.000 1.136 91 Y CA 1.601 59.805 58.100 0.173 0.000 1.147 91 Y CB -0.051 38.477 38.460 0.114 0.000 0.987 91 Y HN 0.209 nan 8.280 nan 0.000 0.509 92 D N -0.152 120.303 120.400 0.092 0.000 2.084 92 D HA -0.149 4.493 4.640 0.004 0.000 0.194 92 D C 2.315 178.656 176.300 0.068 0.000 0.990 92 D CA 1.747 55.730 54.000 -0.028 0.000 0.826 92 D CB -0.758 40.061 40.800 0.032 0.000 0.971 92 D HN 0.382 nan 8.370 nan 0.000 0.453 93 A N 0.025 122.968 122.820 0.204 0.000 1.972 93 A HA -0.210 4.113 4.320 0.004 0.000 0.219 93 A C 2.143 179.915 177.584 0.313 0.000 1.169 93 A CA 1.251 53.499 52.037 0.351 0.000 0.635 93 A CB -0.968 18.304 19.000 0.453 0.000 0.810 93 A HN 0.377 nan 8.150 nan 0.000 0.446 94 Y N 0.470 120.880 120.300 0.184 0.000 2.181 94 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 94 Y C 2.178 178.030 175.900 -0.080 0.000 1.146 94 Y CA 2.073 60.234 58.100 0.101 0.000 1.164 94 Y CB -0.092 38.422 38.460 0.091 0.000 0.982 94 Y HN 0.275 nan 8.280 nan 0.000 0.515 95 E N -0.138 119.817 120.200 -0.409 0.000 2.152 95 E HA -0.090 4.262 4.350 0.004 0.000 0.192 95 E C 2.163 178.667 176.600 -0.160 0.000 0.983 95 E CA 0.513 56.673 56.400 -0.399 0.000 0.818 95 E CB -0.241 29.243 29.700 -0.361 0.000 0.758 95 E HN 0.383 nan 8.360 nan 0.000 0.467 96 L N 1.104 122.294 121.223 -0.056 0.000 2.017 96 L HA -0.175 4.167 4.340 0.004 0.000 0.208 96 L C 2.337 179.238 176.870 0.053 0.000 1.073 96 L CA 1.536 56.393 54.840 0.028 0.000 0.745 96 L CB -1.225 40.897 42.059 0.105 0.000 0.894 96 L HN 0.073 nan 8.230 nan 0.000 0.432 97 K N -0.658 119.754 120.400 0.019 0.000 2.097 97 K HA -0.207 4.115 4.320 0.004 0.000 0.206 97 K C 2.062 178.586 176.600 -0.127 0.000 1.049 97 K CA 1.513 57.696 56.287 -0.175 0.000 0.933 97 K CB -0.270 31.697 32.500 -0.889 0.000 0.717 97 K HN 0.311 nan 8.250 nan 0.000 0.442 98 H N -0.930 117.947 119.070 -0.321 0.000 2.524 98 H HA 0.205 4.762 4.556 0.002 0.000 0.282 98 H C 1.399 176.645 175.328 -0.137 0.000 1.016 98 H CA 1.005 56.897 56.048 -0.262 0.000 1.270 98 H CB 0.029 29.560 29.762 -0.385 0.000 1.394 98 H HN 0.357 nan 8.280 nan 0.000 0.568 99 A N -0.423 122.399 122.820 0.002 0.000 2.081 99 A HA 0.099 4.421 4.320 0.004 0.000 0.214 99 A C 1.895 179.477 177.584 -0.003 0.000 1.158 99 A CA 0.542 52.588 52.037 0.015 0.000 0.724 99 A CB -0.029 18.985 19.000 0.023 0.000 0.826 99 A HN 0.291 nan 8.150 nan 0.000 0.463 100 L N -0.907 120.303 121.223 -0.022 0.000 2.262 100 L HA 0.189 4.531 4.340 0.004 0.000 0.197 100 L C 1.205 178.051 176.870 -0.039 0.000 1.073 100 L CA 0.177 55.007 54.840 -0.017 0.000 0.800 100 L CB -0.297 41.759 42.059 -0.005 0.000 0.987 100 L HN 0.138 nan 8.230 nan 0.000 0.470 101 K N 0.744 121.100 120.400 -0.073 0.000 2.530 101 K HA 0.156 4.478 4.320 0.004 0.000 0.280 101 K C 0.857 177.408 176.600 -0.080 0.000 1.004 101 K CA 1.021 57.256 56.287 -0.086 0.000 1.071 101 K CB 0.097 32.511 32.500 -0.143 0.000 0.876 101 K HN 0.338 nan 8.250 nan 0.000 0.487 102 G N 3.024 111.791 108.800 -0.055 0.000 3.127 102 G HA2 -0.325 3.638 3.960 0.004 0.000 0.280 102 G HA3 -0.325 3.638 3.960 0.004 0.000 0.280 102 G C -0.228 174.653 174.900 -0.031 0.000 1.491 102 G CA -0.031 45.042 45.100 -0.045 0.000 1.029 102 G HN 0.990 nan 8.290 nan 0.000 0.582 103 A N 1.369 124.170 122.820 -0.031 0.000 2.807 103 A HA 0.705 5.027 4.320 0.004 0.000 0.307 103 A C 1.890 179.465 177.584 -0.014 0.000 1.532 103 A CA 1.575 53.599 52.037 -0.021 0.000 1.215 103 A CB -0.834 18.154 19.000 -0.021 0.000 1.127 103 A HN 2.777 nan 8.150 nan 0.000 0.543 104 G N 0.746 109.541 108.800 -0.009 0.000 2.687 104 G HA2 -0.075 3.888 3.960 0.004 0.000 0.303 104 G HA3 -0.075 3.888 3.960 0.004 0.000 0.303 104 G C 0.468 175.372 174.900 0.006 0.000 1.209 104 G CA 0.825 45.925 45.100 0.001 0.000 0.968 104 G HN 2.050 nan 8.290 nan 0.000 0.549 105 T N -0.180 114.382 114.554 0.014 0.000 2.907 105 T HA 0.443 4.796 4.350 0.004 0.000 0.344 105 T C -1.779 172.940 174.700 0.032 0.000 1.675 105 T CA 0.385 62.500 62.100 0.026 0.000 1.076 105 T CB 1.247 70.145 68.868 0.049 0.000 1.483 105 T HN 1.031 nan 8.240 nan 0.000 0.487 106 N N 2.602 121.326 118.700 0.039 0.000 2.609 106 N HA 0.189 4.931 4.740 0.004 0.000 0.234 106 N C 0.570 176.118 175.510 0.063 0.000 1.001 106 N CA -0.195 52.880 53.050 0.043 0.000 0.926 106 N CB 1.387 39.905 38.487 0.051 0.000 1.130 106 N HN 0.559 nan 8.380 nan 0.000 0.510 107 E N 2.390 122.630 120.200 0.066 0.000 2.160 107 E HA -0.200 4.152 4.350 0.004 0.000 0.195 107 E C 1.643 178.318 176.600 0.125 0.000 0.991 107 E CA 1.217 57.692 56.400 0.124 0.000 0.810 107 E CB 0.154 29.838 29.700 -0.025 0.000 0.742 107 E HN 0.608 nan 8.360 nan 0.000 0.466 108 K N 0.650 121.087 120.400 0.061 0.000 2.032 108 K HA -0.171 4.151 4.320 0.004 0.000 0.209 108 K C 1.921 178.556 176.600 0.058 0.000 1.048 108 K CA 1.543 57.866 56.287 0.059 0.000 0.927 108 K CB -0.092 32.428 32.500 0.032 0.000 0.712 108 K HN 0.038 nan 8.250 nan 0.000 0.441 109 V N 1.350 121.282 119.914 0.032 0.000 2.427 109 V HA -0.226 3.896 4.120 0.004 0.000 0.248 109 V C 2.320 178.428 176.094 0.023 0.000 1.051 109 V CA 1.174 63.472 62.300 -0.003 0.000 1.048 109 V CB -0.363 31.448 31.823 -0.020 0.000 0.666 109 V HN 0.267 nan 8.190 nan 0.000 0.456 110 L N -0.079 121.177 121.223 0.055 0.000 1.994 110 L HA -0.156 4.186 4.340 0.004 0.000 0.208 110 L C 2.644 179.550 176.870 0.060 0.000 1.071 110 L CA 2.451 57.320 54.840 0.048 0.000 0.745 110 L CB -1.167 40.938 42.059 0.077 0.000 0.892 110 L HN 0.326 nan 8.230 nan 0.000 0.431 111 T N -1.058 113.584 114.554 0.146 0.000 2.635 111 T HA -0.284 4.068 4.350 0.004 0.000 0.267 111 T C 1.755 176.518 174.700 0.104 0.000 1.040 111 T CA 1.693 63.883 62.100 0.152 0.000 1.156 111 T CB -0.239 68.764 68.868 0.226 0.000 0.863 111 T HN 0.419 nan 8.240 nan 0.000 0.430 112 E N 0.361 120.636 120.200 0.125 0.000 2.048 112 E HA -0.173 4.179 4.350 0.004 0.000 0.202 112 E C 2.218 178.891 176.600 0.120 0.000 1.021 112 E CA 1.464 57.961 56.400 0.162 0.000 0.825 112 E CB -0.252 29.500 29.700 0.086 0.000 0.756 112 E HN 0.496 nan 8.360 nan 0.000 0.454 113 I N 0.420 121.020 120.570 0.051 0.000 2.233 113 I HA -0.238 3.934 4.170 0.004 0.000 0.243 113 I C 2.408 178.536 176.117 0.019 0.000 1.093 113 I CA 0.880 62.196 61.300 0.027 0.000 1.380 113 I CB -0.114 37.881 38.000 -0.008 0.000 1.067 113 I HN 0.194 nan 8.210 nan 0.000 0.413 114 I N 0.556 121.126 120.570 -0.000 0.000 2.676 114 I HA -0.163 4.009 4.170 0.004 0.000 0.259 114 I C 2.454 178.554 176.117 -0.027 0.000 1.194 114 I CA 0.840 62.126 61.300 -0.022 0.000 1.473 114 I CB -0.253 37.716 38.000 -0.051 0.000 1.096 114 I HN 0.155 nan 8.210 nan 0.000 0.443 115 A N 0.040 122.841 122.820 -0.031 0.000 2.095 115 A HA -0.031 4.292 4.320 0.004 0.000 0.212 115 A C 2.196 179.715 177.584 -0.108 0.000 1.162 115 A CA 1.024 53.008 52.037 -0.090 0.000 0.753 115 A CB -0.238 18.667 19.000 -0.158 0.000 0.840 115 A HN 0.422 nan 8.150 nan 0.000 0.468 116 S N -1.220 114.467 115.700 -0.021 0.000 2.540 116 S HA 0.353 4.825 4.470 0.004 0.000 0.218 116 S C 0.489 175.118 174.600 0.049 0.000 0.977 116 S CA -0.449 57.769 58.200 0.030 0.000 0.918 116 S CB 0.061 63.395 63.200 0.222 0.000 0.806 116 S HN 0.259 nan 8.310 nan 0.000 0.496 117 R N 3.099 123.617 120.500 0.030 0.000 2.486 117 R HA 0.517 4.859 4.340 0.004 0.000 0.286 117 R C 0.389 176.704 176.300 0.024 0.000 0.999 117 R CA -0.227 55.894 56.100 0.034 0.000 0.993 117 R CB 0.941 31.261 30.300 0.032 0.000 1.084 117 R HN 0.429 nan 8.270 nan 0.000 0.487 118 T N -0.178 114.394 114.554 0.030 0.000 2.860 118 T HA 0.191 4.544 4.350 0.004 0.000 0.299 118 T C -1.716 172.997 174.700 0.021 0.000 1.045 118 T CA -1.397 60.719 62.100 0.026 0.000 1.071 118 T CB 0.864 69.750 68.868 0.031 0.000 0.985 118 T HN 0.281 nan 8.240 nan 0.000 0.537 119 P HA -0.119 nan 4.420 nan 0.000 0.215 119 P C 1.578 178.889 177.300 0.018 0.000 1.153 119 P CA 1.036 64.145 63.100 0.015 0.000 0.853 119 P CB 0.063 31.771 31.700 0.013 0.000 0.788 120 E N 0.350 120.563 120.200 0.021 0.000 2.049 120 E HA -0.269 4.083 4.350 0.004 0.000 0.198 120 E C 1.810 178.427 176.600 0.029 0.000 1.007 120 E CA 1.481 57.895 56.400 0.024 0.000 0.809 120 E CB -0.307 29.408 29.700 0.025 0.000 0.749 120 E HN 0.282 nan 8.360 nan 0.000 0.450 121 E N 0.183 120.402 120.200 0.032 0.000 2.077 121 E HA -0.189 4.164 4.350 0.004 0.000 0.193 121 E C 2.355 178.977 176.600 0.037 0.000 0.989 121 E CA 1.109 57.532 56.400 0.039 0.000 0.800 121 E CB -0.092 29.634 29.700 0.043 0.000 0.746 121 E HN 0.287 nan 8.360 nan 0.000 0.452 122 L N 0.470 121.709 121.223 0.027 0.000 2.083 122 L HA -0.180 4.163 4.340 0.004 0.000 0.209 122 L C 2.473 179.357 176.870 0.022 0.000 1.083 122 L CA 1.186 56.038 54.840 0.020 0.000 0.752 122 L CB -0.178 41.884 42.059 0.006 0.000 0.899 122 L HN 0.010 nan 8.230 nan 0.000 0.433 123 R N -0.582 119.932 120.500 0.023 0.000 2.096 123 R HA -0.132 4.211 4.340 0.004 0.000 0.235 123 R C 2.400 178.722 176.300 0.037 0.000 1.127 123 R CA 1.198 57.313 56.100 0.025 0.000 0.968 123 R CB -0.494 29.819 30.300 0.022 0.000 0.861 123 R HN 0.383 nan 8.270 nan 0.000 0.440 124 A N 1.381 124.226 122.820 0.042 0.000 1.845 124 A HA -0.170 4.152 4.320 0.004 0.000 0.215 124 A C 2.151 179.779 177.584 0.073 0.000 1.195 124 A CA 1.375 53.444 52.037 0.053 0.000 0.616 124 A CB -0.630 18.402 19.000 0.052 0.000 0.832 124 A HN 0.179 nan 8.150 nan 0.000 0.443 125 I N -0.261 120.356 120.570 0.079 0.000 2.194 125 I HA -0.333 3.839 4.170 0.004 0.000 0.246 125 I C 2.495 178.693 176.117 0.134 0.000 1.093 125 I CA 1.793 63.160 61.300 0.112 0.000 1.355 125 I CB -0.289 37.761 38.000 0.084 0.000 1.046 125 I HN 0.311 nan 8.210 nan 0.000 0.413 126 K N 0.061 120.507 120.400 0.078 0.000 2.097 126 K HA -0.248 4.074 4.320 0.004 0.000 0.206 126 K C 2.166 178.835 176.600 0.114 0.000 1.049 126 K CA 1.459 57.784 56.287 0.064 0.000 0.933 126 K CB -0.179 32.332 32.500 0.019 0.000 0.717 126 K HN 0.434 nan 8.250 nan 0.000 0.442 127 Q N 0.682 120.540 119.800 0.096 0.000 2.020 127 Q HA -0.106 4.237 4.340 0.004 0.000 0.198 127 Q C 2.085 178.146 176.000 0.103 0.000 0.974 127 Q CA 1.103 56.958 55.803 0.086 0.000 0.829 127 Q CB 0.199 28.972 28.738 0.058 0.000 0.894 127 Q HN 0.048 nan 8.270 nan 0.000 0.433 128 V N 0.686 120.663 119.914 0.105 0.000 2.392 128 V HA -0.266 3.856 4.120 0.004 0.000 0.249 128 V C 2.056 178.219 176.094 0.114 0.000 1.059 128 V CA 1.971 64.322 62.300 0.085 0.000 1.051 128 V CB -0.839 31.037 31.823 0.089 0.000 0.658 128 V HN 0.478 nan 8.190 nan 0.000 0.455 129 Y N 1.248 121.610 120.300 0.104 0.000 2.145 129 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 129 Y C 2.718 178.726 175.900 0.181 0.000 1.145 129 Y CA 2.312 60.546 58.100 0.224 0.000 1.148 129 Y CB -0.252 38.338 38.460 0.216 0.000 0.981 129 Y HN 0.387 nan 8.280 nan 0.000 0.507 130 E N 0.142 120.573 120.200 0.385 0.000 2.072 130 E HA -0.235 4.117 4.350 0.004 0.000 0.191 130 E C 1.932 178.580 176.600 0.080 0.000 0.985 130 E CA 1.509 58.067 56.400 0.263 0.000 0.801 130 E CB -0.223 29.596 29.700 0.198 0.000 0.750 130 E HN 0.691 nan 8.360 nan 0.000 0.452 131 E N 0.168 120.383 120.200 0.025 0.000 2.097 131 E HA -0.236 4.116 4.350 0.004 0.000 0.196 131 E C 2.068 178.580 176.600 -0.148 0.000 1.000 131 E CA 1.446 57.820 56.400 -0.043 0.000 0.804 131 E CB -0.033 29.645 29.700 -0.037 0.000 0.740 131 E HN 0.173 nan 8.360 nan 0.000 0.454 132 E N -0.464 119.547 120.200 -0.315 0.000 2.112 132 E HA -0.104 4.248 4.350 0.004 0.000 0.190 132 E C 0.768 176.944 176.600 -0.707 0.000 0.979 132 E CA 1.068 57.079 56.400 -0.648 0.000 0.814 132 E CB 0.148 29.198 29.700 -1.083 0.000 0.762 132 E HN 0.332 nan 8.360 nan 0.000 0.460 133 Y N -2.246 117.972 120.300 -0.137 0.000 2.527 133 Y HA 0.393 4.951 4.550 0.013 0.000 0.247 133 Y C 1.536 177.412 175.900 -0.041 0.000 1.138 133 Y CA 0.143 58.156 58.100 -0.144 0.000 1.228 133 Y CB 0.865 39.096 38.460 -0.381 0.000 1.252 133 Y HN 0.109 nan 8.280 nan 0.000 0.531 134 G N 0.020 108.866 108.800 0.076 0.000 3.548 134 G HA2 -0.371 3.591 3.960 0.004 0.000 0.224 134 G HA3 -0.371 3.591 3.960 0.004 0.000 0.224 134 G C 0.829 175.815 174.900 0.144 0.000 1.351 134 G CA 0.519 45.673 45.100 0.090 0.000 0.905 134 G HN 0.336 nan 8.290 nan 0.000 0.561 135 S N 0.527 116.344 115.700 0.196 0.000 2.584 135 S HA 0.490 4.962 4.470 0.004 0.000 0.270 135 S C 0.809 175.572 174.600 0.271 0.000 1.346 135 S CA 0.824 59.147 58.200 0.205 0.000 1.018 135 S CB 0.953 64.277 63.200 0.207 0.000 0.899 135 S HN 1.549 nan 8.310 nan 0.000 0.542 136 S N 3.320 119.113 115.700 0.155 0.000 2.499 136 S HA 0.132 4.604 4.470 0.004 0.000 0.275 136 S C 1.197 175.782 174.600 -0.026 0.000 1.257 136 S CA -0.814 57.443 58.200 0.095 0.000 1.050 136 S CB 0.556 63.779 63.200 0.037 0.000 0.937 136 S HN 0.679 nan 8.310 nan 0.000 0.490 137 L N 4.828 125.885 121.223 -0.277 0.000 2.089 137 L HA -0.122 4.220 4.340 0.004 0.000 0.213 137 L C 2.329 178.998 176.870 -0.335 0.000 1.079 137 L CA 2.330 56.732 54.840 -0.730 0.000 0.758 137 L CB -1.059 40.486 42.059 -0.857 0.000 0.891 137 L HN 0.986 nan 8.230 nan 0.000 0.433 138 E N -0.757 119.330 120.200 -0.188 0.000 2.077 138 E HA -0.234 4.118 4.350 0.004 0.000 0.193 138 E C 1.545 178.091 176.600 -0.091 0.000 0.989 138 E CA 1.560 57.887 56.400 -0.121 0.000 0.800 138 E CB -0.029 29.626 29.700 -0.076 0.000 0.746 138 E HN 0.650 nan 8.360 nan 0.000 0.452 139 D N 0.311 120.675 120.400 -0.061 0.000 2.234 139 D HA -0.097 4.545 4.640 0.004 0.000 0.205 139 D C 1.232 177.512 176.300 -0.034 0.000 0.962 139 D CA 0.828 54.808 54.000 -0.034 0.000 0.855 139 D CB -0.291 40.506 40.800 -0.005 0.000 0.951 139 D HN 0.273 nan 8.370 nan 0.000 0.500 140 D N 0.279 120.650 120.400 -0.049 0.000 2.123 140 D HA -0.087 4.556 4.640 0.004 0.000 0.200 140 D C 2.236 178.505 176.300 -0.052 0.000 0.976 140 D CA 0.477 54.460 54.000 -0.028 0.000 0.831 140 D CB 0.139 40.935 40.800 -0.005 0.000 0.974 140 D HN -0.047 nan 8.370 nan 0.000 0.469 141 V N 0.488 120.344 119.914 -0.096 0.000 2.237 141 V HA -0.233 3.889 4.120 0.004 0.000 0.245 141 V C 2.470 178.524 176.094 -0.067 0.000 1.046 141 V CA 1.188 63.433 62.300 -0.092 0.000 1.007 141 V CB -0.492 31.250 31.823 -0.134 0.000 0.638 141 V HN 0.115 nan 8.190 nan 0.000 0.445 142 V N 1.011 120.884 119.914 -0.067 0.000 2.313 142 V HA -0.310 3.812 4.120 0.004 0.000 0.253 142 V C 2.561 178.638 176.094 -0.030 0.000 1.070 142 V CA 2.436 64.706 62.300 -0.050 0.000 1.057 142 V CB -1.557 30.239 31.823 -0.045 0.000 0.653 142 V HN 0.646 nan 8.190 nan 0.000 0.450 143 G N -1.043 107.743 108.800 -0.024 0.000 2.448 143 G HA2 -0.181 3.782 3.960 0.004 0.000 0.218 143 G HA3 -0.181 3.782 3.960 0.004 0.000 0.218 143 G C 1.014 175.911 174.900 -0.004 0.000 1.135 143 G CA 1.010 46.104 45.100 -0.011 0.000 0.784 143 G HN 0.594 nan 8.290 nan 0.000 0.543 144 D N -1.095 119.303 120.400 -0.003 0.000 2.407 144 D HA 0.165 4.808 4.640 0.004 0.000 0.208 144 D C 1.501 177.821 176.300 0.034 0.000 1.083 144 D CA 0.527 54.534 54.000 0.012 0.000 0.844 144 D CB 0.789 41.596 40.800 0.011 0.000 0.967 144 D HN 0.385 nan 8.370 nan 0.000 0.506 145 T N -3.337 111.238 114.554 0.034 0.000 2.844 145 T HA 0.709 5.062 4.350 0.004 0.000 0.274 145 T C -0.077 174.659 174.700 0.061 0.000 0.991 145 T CA -0.761 61.391 62.100 0.087 0.000 0.983 145 T CB 1.912 70.834 68.868 0.089 0.000 1.310 145 T HN -0.160 nan 8.240 nan 0.000 0.596 146 S N -2.016 113.743 115.700 0.099 0.000 2.570 146 S HA 0.641 5.113 4.470 0.004 0.000 0.270 146 S C 0.554 175.181 174.600 0.046 0.000 1.149 146 S CA 0.427 58.654 58.200 0.045 0.000 0.837 146 S CB 0.800 64.022 63.200 0.035 0.000 1.124 146 S HN 2.022 nan 8.310 nan 0.000 0.465 147 G N 2.525 111.301 108.800 -0.041 0.000 2.634 147 G HA2 -0.345 3.617 3.960 0.004 0.000 0.309 147 G HA3 -0.345 3.617 3.960 0.004 0.000 0.309 147 G C 0.441 175.249 174.900 -0.153 0.000 1.265 147 G CA 1.284 46.298 45.100 -0.143 0.000 0.998 147 G HN 0.864 nan 8.290 nan 0.000 0.551 148 Y N -0.542 119.801 120.300 0.072 0.000 2.373 148 Y HA 0.120 4.672 4.550 0.004 0.000 0.293 148 Y C 2.535 178.498 175.900 0.105 0.000 1.129 148 Y CA 1.847 59.993 58.100 0.076 0.000 1.226 148 Y CB -0.526 37.981 38.460 0.079 0.000 1.000 148 Y HN 0.539 nan 8.280 nan 0.000 0.549 149 Y N 0.902 121.290 120.300 0.147 0.000 2.200 149 Y HA -0.238 4.315 4.550 0.005 0.000 0.290 149 Y C 2.501 178.432 175.900 0.051 0.000 1.137 149 Y CA 1.779 59.931 58.100 0.086 0.000 1.163 149 Y CB -0.602 37.891 38.460 0.056 0.000 0.988 149 Y HN 0.171 nan 8.280 nan 0.000 0.518 150 Q N 0.107 119.890 119.800 -0.028 0.000 2.002 150 Q HA -0.302 4.040 4.340 0.004 0.000 0.204 150 Q C 2.344 178.281 176.000 -0.106 0.000 0.988 150 Q CA 2.221 57.953 55.803 -0.120 0.000 0.843 150 Q CB -0.157 28.551 28.738 -0.051 0.000 0.908 150 Q HN 0.344 nan 8.270 nan 0.000 0.420 151 R N -0.231 120.248 120.500 -0.035 0.000 2.113 151 R HA -0.206 4.136 4.340 0.004 0.000 0.244 151 R C 2.156 178.466 176.300 0.016 0.000 1.142 151 R CA 2.184 58.285 56.100 0.002 0.000 0.953 151 R CB -0.438 29.900 30.300 0.064 0.000 0.860 151 R HN 0.354 nan 8.270 nan 0.000 0.438 152 M N -0.519 119.102 119.600 0.035 0.000 2.132 152 M HA -0.031 4.451 4.480 0.004 0.000 0.263 152 M C 1.647 177.921 176.300 -0.044 0.000 1.065 152 M CA 1.489 56.811 55.300 0.036 0.000 1.122 152 M CB -0.327 32.324 32.600 0.085 0.000 1.365 152 M HN 0.142 nan 8.290 nan 0.000 0.411 153 L N -0.710 120.421 121.223 -0.154 0.000 2.046 153 L HA -0.135 4.207 4.340 0.004 0.000 0.208 153 L C 2.291 179.089 176.870 -0.121 0.000 1.077 153 L CA 1.414 56.139 54.840 -0.193 0.000 0.747 153 L CB -0.795 41.049 42.059 -0.359 0.000 0.896 153 L HN 0.179 nan 8.230 nan 0.000 0.432 154 V N -1.823 118.031 119.914 -0.100 0.000 2.453 154 V HA -0.228 3.894 4.120 0.004 0.000 0.247 154 V C 2.421 178.490 176.094 -0.041 0.000 1.048 154 V CA 1.248 63.506 62.300 -0.071 0.000 1.049 154 V CB -0.133 31.652 31.823 -0.063 0.000 0.672 154 V HN 0.235 nan 8.190 nan 0.000 0.457 155 V N 0.020 119.922 119.914 -0.020 0.000 2.282 155 V HA -0.303 3.819 4.120 0.004 0.000 0.249 155 V C 2.256 178.348 176.094 -0.003 0.000 1.057 155 V CA 2.317 64.617 62.300 -0.000 0.000 1.032 155 V CB -0.467 31.372 31.823 0.027 0.000 0.645 155 V HN 0.461 nan 8.190 nan 0.000 0.447 156 L N -1.457 119.760 121.223 -0.009 0.000 2.109 156 L HA -0.111 4.232 4.340 0.004 0.000 0.207 156 L C 2.366 179.222 176.870 -0.022 0.000 1.086 156 L CA 0.670 55.504 54.840 -0.010 0.000 0.760 156 L CB -0.529 41.520 42.059 -0.017 0.000 0.910 156 L HN 0.284 nan 8.230 nan 0.000 0.437 157 L N -0.084 121.114 121.223 -0.041 0.000 2.127 157 L HA -0.200 4.143 4.340 0.004 0.000 0.211 157 L C 2.470 179.320 176.870 -0.032 0.000 1.089 157 L CA 1.592 56.403 54.840 -0.048 0.000 0.757 157 L CB -0.800 41.216 42.059 -0.072 0.000 0.899 157 L HN 0.302 nan 8.230 nan 0.000 0.434 158 Q N -0.039 119.747 119.800 -0.024 0.000 2.561 158 Q HA 0.007 4.350 4.340 0.004 0.000 0.217 158 Q C 1.415 177.411 176.000 -0.007 0.000 0.980 158 Q CA 0.754 56.548 55.803 -0.014 0.000 0.927 158 Q CB -0.937 27.795 28.738 -0.011 0.000 0.980 158 Q HN 0.479 nan 8.270 nan 0.000 0.525 159 A N 1.344 124.160 122.820 -0.005 0.000 2.714 159 A HA -0.242 4.080 4.320 0.004 0.000 0.305 159 A C 0.584 178.170 177.584 0.004 0.000 1.520 159 A CA 0.962 52.999 52.037 0.001 0.000 0.879 159 A CB -1.915 17.087 19.000 0.003 0.000 0.976 159 A HN 0.482 nan 8.150 nan 0.000 0.487 160 N N -0.307 118.395 118.700 0.003 0.000 2.546 160 N HA 0.091 4.833 4.740 0.004 0.000 0.286 160 N C 0.254 175.766 175.510 0.003 0.000 1.259 160 N CA -0.218 52.834 53.050 0.002 0.000 0.939 160 N CB 0.231 38.718 38.487 -0.000 0.000 1.243 160 N HN 0.632 nan 8.380 nan 0.000 0.511 161 R N 0.282 120.786 120.500 0.007 0.000 2.774 161 R HA 0.111 4.453 4.340 0.004 0.000 0.269 161 R C -0.370 175.929 176.300 -0.002 0.000 1.068 161 R CA -0.160 55.945 56.100 0.008 0.000 1.180 161 R CB 0.520 30.829 30.300 0.016 0.000 1.077 161 R HN 0.085 nan 8.270 nan 0.000 0.513 162 D N 2.487 122.880 120.400 -0.011 0.000 2.345 162 D HA 0.146 4.788 4.640 0.004 0.000 0.247 162 D C -1.988 174.307 176.300 -0.008 0.000 1.108 162 D CA -1.486 52.502 54.000 -0.020 0.000 0.894 162 D CB 0.371 41.142 40.800 -0.048 0.000 1.203 162 D HN 0.210 nan 8.370 nan 0.000 0.430 163 P HA -0.013 nan 4.420 nan 0.000 0.269 163 P C -0.580 176.723 177.300 0.005 0.000 1.211 163 P CA -0.094 63.007 63.100 0.002 0.000 0.781 163 P CB 0.551 32.252 31.700 0.002 0.000 0.877 164 D N 0.153 120.560 120.400 0.012 0.000 2.316 164 D HA 0.440 5.082 4.640 0.004 0.000 0.245 164 D C 0.519 176.828 176.300 0.016 0.000 1.171 164 D CA 0.090 54.101 54.000 0.019 0.000 0.856 164 D CB 0.647 41.459 40.800 0.021 0.000 1.090 164 D HN 0.339 nan 8.370 nan 0.000 0.476 165 A N 1.941 124.772 122.820 0.019 0.000 2.889 165 A HA 0.849 5.171 4.320 0.004 0.000 0.235 165 A C 0.756 178.354 177.584 0.024 0.000 1.307 165 A CA -0.392 51.655 52.037 0.017 0.000 0.917 165 A CB 0.068 19.075 19.000 0.012 0.000 1.546 165 A HN 0.479 nan 8.150 nan 0.000 0.472 166 G N -0.927 107.886 108.800 0.022 0.000 2.636 166 G HA2 0.438 4.401 3.960 0.004 0.000 0.246 166 G HA3 0.438 4.401 3.960 0.004 0.000 0.246 166 G C -0.101 174.824 174.900 0.041 0.000 1.216 166 G CA -0.217 44.898 45.100 0.025 0.000 0.854 166 G HN 0.718 nan 8.290 nan 0.000 0.572 167 I N 0.845 121.440 120.570 0.042 0.000 2.312 167 I HA 0.263 4.435 4.170 0.004 0.000 0.290 167 I C -0.888 175.266 176.117 0.062 0.000 1.008 167 I CA -0.658 60.684 61.300 0.070 0.000 1.226 167 I CB 1.230 39.248 38.000 0.030 0.000 1.371 167 I HN 0.440 nan 8.210 nan 0.000 0.468 168 D N 6.292 126.751 120.400 0.099 0.000 2.435 168 D HA 0.036 4.678 4.640 0.004 0.000 0.230 168 D C 1.155 177.496 176.300 0.069 0.000 1.215 168 D CA 0.150 54.194 54.000 0.074 0.000 0.947 168 D CB 0.536 41.380 40.800 0.073 0.000 1.048 168 D HN 0.607 nan 8.370 nan 0.000 0.512 169 E N 2.737 122.953 120.200 0.027 0.000 2.187 169 E HA -0.323 4.030 4.350 0.004 0.000 0.199 169 E C 1.698 178.308 176.600 0.018 0.000 1.004 169 E CA 1.101 57.502 56.400 0.003 0.000 0.813 169 E CB 0.080 29.779 29.700 -0.002 0.000 0.736 169 E HN 0.704 nan 8.360 nan 0.000 0.468 170 A N 0.898 123.738 122.820 0.034 0.000 1.865 170 A HA -0.251 4.071 4.320 0.004 0.000 0.217 170 A C 2.107 179.727 177.584 0.059 0.000 1.191 170 A CA 1.399 53.459 52.037 0.038 0.000 0.623 170 A CB -0.506 18.515 19.000 0.035 0.000 0.826 170 A HN 0.199 nan 8.150 nan 0.000 0.444 171 Q N -0.387 119.472 119.800 0.098 0.000 2.170 171 Q HA -0.102 4.240 4.340 0.004 0.000 0.203 171 Q C 2.327 178.445 176.000 0.196 0.000 0.976 171 Q CA 1.510 57.411 55.803 0.163 0.000 0.858 171 Q CB -0.496 28.380 28.738 0.230 0.000 0.907 171 Q HN 0.508 nan 8.270 nan 0.000 0.433 172 V N 1.467 121.420 119.914 0.065 0.000 2.270 172 V HA -0.231 3.891 4.120 0.004 0.000 0.245 172 V C 2.278 178.368 176.094 -0.006 0.000 1.043 172 V CA 1.732 63.953 62.300 -0.132 0.000 1.014 172 V CB -0.458 31.226 31.823 -0.232 0.000 0.645 172 V HN 0.311 nan 8.190 nan 0.000 0.447 173 E N 0.005 120.215 120.200 0.017 0.000 2.038 173 E HA -0.324 4.029 4.350 0.004 0.000 0.195 173 E C 2.159 178.798 176.600 0.066 0.000 1.000 173 E CA 1.838 58.260 56.400 0.037 0.000 0.803 173 E CB -0.412 29.307 29.700 0.032 0.000 0.750 173 E HN 0.712 nan 8.360 nan 0.000 0.448 174 Q N 0.560 120.400 119.800 0.067 0.000 2.030 174 Q HA -0.183 4.159 4.340 0.004 0.000 0.204 174 Q C 1.745 177.798 176.000 0.088 0.000 0.986 174 Q CA 1.728 57.573 55.803 0.070 0.000 0.843 174 Q CB 0.067 28.841 28.738 0.060 0.000 0.904 174 Q HN 0.169 nan 8.270 nan 0.000 0.420 175 D N -0.281 120.188 120.400 0.115 0.000 2.178 175 D HA -0.114 4.529 4.640 0.004 0.000 0.202 175 D C 1.703 178.096 176.300 0.156 0.000 0.974 175 D CA 1.099 55.172 54.000 0.123 0.000 0.841 175 D CB -0.102 40.804 40.800 0.178 0.000 0.953 175 D HN 0.396 nan 8.370 nan 0.000 0.478 176 A N 0.991 123.917 122.820 0.177 0.000 1.908 176 A HA -0.219 4.103 4.320 0.004 0.000 0.218 176 A C 2.152 179.924 177.584 0.314 0.000 1.181 176 A CA 1.289 53.492 52.037 0.277 0.000 0.627 176 A CB -0.395 18.720 19.000 0.191 0.000 0.818 176 A HN 0.102 nan 8.150 nan 0.000 0.445 177 Q N -0.766 119.159 119.800 0.208 0.000 2.079 177 Q HA -0.092 4.251 4.340 0.004 0.000 0.200 177 Q C 2.486 178.587 176.000 0.168 0.000 0.974 177 Q CA 1.553 57.481 55.803 0.209 0.000 0.840 177 Q CB -0.620 28.196 28.738 0.130 0.000 0.898 177 Q HN 0.650 nan 8.270 nan 0.000 0.430 178 A N 0.673 123.550 122.820 0.096 0.000 1.940 178 A HA -0.173 4.149 4.320 0.004 0.000 0.219 178 A C 2.069 179.632 177.584 -0.034 0.000 1.176 178 A CA 1.096 53.135 52.037 0.003 0.000 0.631 178 A CB -0.474 18.507 19.000 -0.032 0.000 0.814 178 A HN 0.255 nan 8.150 nan 0.000 0.446 179 L N -1.687 119.584 121.223 0.080 0.000 1.976 179 L HA -0.097 4.245 4.340 0.004 0.000 0.209 179 L C 2.285 179.372 176.870 0.362 0.000 1.071 179 L CA 1.692 56.603 54.840 0.118 0.000 0.746 179 L CB -1.481 40.791 42.059 0.355 0.000 0.890 179 L HN 0.471 nan 8.230 nan 0.000 0.432 180 F N 0.752 120.927 119.950 0.376 0.000 2.065 180 F HA -0.272 4.258 4.527 0.004 0.000 0.298 180 F C 2.648 178.526 175.800 0.130 0.000 1.112 180 F CA 1.728 59.903 58.000 0.292 0.000 1.212 180 F CB -0.674 38.385 39.000 0.098 0.000 0.975 180 F HN 0.267 nan 8.300 nan 0.000 0.476 181 Q N -0.675 119.104 119.800 -0.035 0.000 2.226 181 Q HA -0.131 4.212 4.340 0.004 0.000 0.204 181 Q C 2.268 178.196 176.000 -0.120 0.000 0.975 181 Q CA 1.327 57.038 55.803 -0.153 0.000 0.866 181 Q CB -0.374 28.308 28.738 -0.093 0.000 0.915 181 Q HN 0.495 nan 8.270 nan 0.000 0.440 182 A N 0.208 122.942 122.820 -0.143 0.000 2.021 182 A HA 0.127 4.449 4.320 0.004 0.000 0.216 182 A C 1.599 179.103 177.584 -0.133 0.000 1.163 182 A CA 1.102 52.986 52.037 -0.255 0.000 0.676 182 A CB -0.191 18.449 19.000 -0.600 0.000 0.818 182 A HN 0.400 nan 8.150 nan 0.000 0.453 183 G N -0.997 107.844 108.800 0.068 0.000 2.992 183 G HA2 0.230 4.193 3.960 0.004 0.000 0.201 183 G HA3 0.230 4.193 3.960 0.004 0.000 0.201 183 G C 0.894 175.904 174.900 0.184 0.000 2.057 183 G CA 0.436 45.740 45.100 0.341 0.000 0.800 183 G HN 0.169 nan 8.290 nan 0.000 0.700 184 E N 0.172 120.508 120.200 0.227 0.000 2.108 184 E HA -0.144 4.208 4.350 0.004 0.000 0.203 184 E C 2.310 178.908 176.600 -0.003 0.000 1.022 184 E CA 0.896 57.376 56.400 0.134 0.000 0.823 184 E CB -0.362 29.529 29.700 0.319 0.000 0.744 184 E HN 0.162 nan 8.360 nan 0.000 0.456 185 L N 0.343 121.447 121.223 -0.199 0.000 2.610 185 L HA 0.033 4.375 4.340 0.004 0.000 0.232 185 L C 0.618 177.434 176.870 -0.090 0.000 1.149 185 L CA 0.668 55.361 54.840 -0.245 0.000 0.872 185 L CB -0.531 41.237 42.059 -0.485 0.000 0.992 185 L HN -0.117 nan 8.230 nan 0.000 0.447 186 K N -1.163 119.229 120.400 -0.013 0.000 2.292 186 K HA 0.166 4.488 4.320 0.004 0.000 0.257 186 K C -1.239 175.445 176.600 0.140 0.000 0.940 186 K CA -0.571 55.743 56.287 0.044 0.000 0.811 186 K CB 0.778 33.279 32.500 0.002 0.000 1.120 186 K HN -0.015 nan 8.250 nan 0.000 0.428 187 W N 6.025 127.308 121.300 -0.028 0.000 2.497 187 W HA 0.468 5.131 4.660 0.004 0.000 0.354 187 W C 0.304 176.819 176.519 -0.008 0.000 1.111 187 W CA 0.859 58.196 57.345 -0.014 0.000 1.510 187 W CB -0.439 29.013 29.460 -0.013 0.000 1.466 187 W HN 0.868 nan 8.180 nan 0.000 0.409 188 G N 2.559 111.288 108.800 -0.119 0.000 2.337 188 G HA2 0.195 4.158 3.960 0.004 0.000 0.197 188 G HA3 0.195 4.158 3.960 0.004 0.000 0.197 188 G C -0.662 174.206 174.900 -0.054 0.000 1.238 188 G CA -0.410 44.569 45.100 -0.202 0.000 1.119 188 G HN 0.864 nan 8.290 nan 0.000 0.514 189 T N -0.681 113.843 114.554 -0.049 0.000 3.041 189 T HA 0.501 4.853 4.350 0.004 0.000 0.321 189 T C -1.936 172.743 174.700 -0.034 0.000 1.184 189 T CA 0.317 62.432 62.100 0.025 0.000 1.050 189 T CB 1.945 70.864 68.868 0.085 0.000 1.159 189 T HN 0.776 nan 8.240 nan 0.000 0.469 190 D N 3.175 123.530 120.400 -0.076 0.000 2.524 190 D HA 0.258 4.901 4.640 0.004 0.000 0.222 190 D C 1.010 177.206 176.300 -0.174 0.000 1.142 190 D CA -0.229 53.680 54.000 -0.151 0.000 0.973 190 D CB 0.929 41.611 40.800 -0.196 0.000 1.025 190 D HN 0.628 nan 8.370 nan 0.000 0.519 191 E N 1.220 121.338 120.200 -0.137 0.000 2.118 191 E HA -0.216 4.136 4.350 0.004 0.000 0.195 191 E C 1.573 178.097 176.600 -0.127 0.000 0.992 191 E CA 0.981 57.313 56.400 -0.112 0.000 0.804 191 E CB 0.097 29.411 29.700 -0.644 0.000 0.741 191 E HN 0.561 nan 8.360 nan 0.000 0.458 192 E N 0.736 120.848 120.200 -0.147 0.000 2.097 192 E HA -0.284 4.068 4.350 0.004 0.000 0.196 192 E C 1.594 178.149 176.600 -0.074 0.000 1.000 192 E CA 1.376 57.775 56.400 -0.003 0.000 0.804 192 E CB 0.097 29.832 29.700 0.059 0.000 0.740 192 E HN -0.047 nan 8.360 nan 0.000 0.454 193 K N -0.526 119.762 120.400 -0.188 0.000 2.148 193 K HA -0.067 4.255 4.320 0.004 0.000 0.204 193 K C 1.574 177.966 176.600 -0.347 0.000 1.050 193 K CA 0.881 57.006 56.287 -0.270 0.000 0.942 193 K CB -0.240 32.039 32.500 -0.369 0.000 0.724 193 K HN 0.130 nan 8.250 nan 0.000 0.446 194 F N 0.602 120.362 119.950 -0.316 0.000 2.084 194 F HA -0.070 4.459 4.527 0.003 0.000 0.296 194 F C 1.962 177.412 175.800 -0.583 0.000 1.111 194 F CA 0.945 58.578 58.000 -0.612 0.000 1.224 194 F CB -0.583 38.177 39.000 -0.401 0.000 0.991 194 F HN -0.084 nan 8.300 nan 0.000 0.471 195 I N -0.536 120.032 120.570 -0.004 0.000 2.151 195 I HA -0.366 3.806 4.170 0.004 0.000 0.243 195 I C 2.220 178.358 176.117 0.036 0.000 1.080 195 I CA 1.860 63.208 61.300 0.080 0.000 1.339 195 I CB -0.856 37.215 38.000 0.118 0.000 1.039 195 I HN 0.188 nan 8.210 nan 0.000 0.409 196 T N 1.156 115.695 114.554 -0.025 0.000 2.643 196 T HA -0.140 4.212 4.350 0.004 0.000 0.264 196 T C 1.942 176.629 174.700 -0.022 0.000 1.045 196 T CA 1.431 63.519 62.100 -0.020 0.000 1.155 196 T CB -0.377 68.466 68.868 -0.042 0.000 0.863 196 T HN 0.218 nan 8.240 nan 0.000 0.420 197 I N 0.453 120.969 120.570 -0.091 0.000 2.127 197 I HA -0.167 4.006 4.170 0.004 0.000 0.241 197 I C 2.093 178.283 176.117 0.122 0.000 1.075 197 I CA 1.450 62.729 61.300 -0.035 0.000 1.334 197 I CB -0.435 37.505 38.000 -0.101 0.000 1.040 197 I HN 0.140 nan 8.210 nan 0.000 0.405 198 F N 0.742 120.767 119.950 0.124 0.000 2.408 198 F HA -0.045 4.484 4.527 0.003 0.000 0.300 198 F C 2.294 178.138 175.800 0.073 0.000 1.090 198 F CA 0.916 58.992 58.000 0.127 0.000 1.427 198 F CB -1.556 37.527 39.000 0.139 0.000 1.070 198 F HN 0.031 nan 8.300 nan 0.000 0.549 199 G N -1.369 107.554 108.800 0.205 0.000 2.576 199 G HA2 -0.053 3.909 3.960 0.004 0.000 0.210 199 G HA3 -0.053 3.909 3.960 0.004 0.000 0.210 199 G C 1.651 176.593 174.900 0.070 0.000 1.143 199 G CA 0.672 45.843 45.100 0.118 0.000 0.819 199 G HN 0.277 nan 8.290 nan 0.000 0.534 200 T N 1.018 115.603 114.554 0.052 0.000 2.809 200 T HA 0.115 4.467 4.350 0.004 0.000 0.260 200 T C 1.259 175.960 174.700 0.001 0.000 1.039 200 T CA 0.219 62.328 62.100 0.014 0.000 1.141 200 T CB 0.061 68.926 68.868 -0.005 0.000 0.869 200 T HN 0.003 nan 8.240 nan 0.000 0.437 201 R N 3.120 123.627 120.500 0.011 0.000 2.623 201 R HA 0.236 4.578 4.340 0.004 0.000 0.271 201 R C 0.558 176.862 176.300 0.007 0.000 1.043 201 R CA -0.123 55.963 56.100 -0.023 0.000 1.083 201 R CB 0.082 30.400 30.300 0.031 0.000 0.974 201 R HN 0.414 nan 8.270 nan 0.000 0.436 202 S N 0.749 116.444 115.700 -0.009 0.000 2.579 202 S HA 0.019 4.492 4.470 0.004 0.000 0.275 202 S C 1.371 175.994 174.600 0.038 0.000 1.345 202 S CA -0.893 57.319 58.200 0.019 0.000 1.031 202 S CB 0.984 64.196 63.200 0.019 0.000 0.892 202 S HN 0.301 nan 8.310 nan 0.000 0.529 203 V N 2.261 122.191 119.914 0.028 0.000 2.332 203 V HA -0.223 3.900 4.120 0.004 0.000 0.248 203 V C 2.903 178.997 176.094 -0.000 0.000 1.055 203 V CA 2.412 64.723 62.300 0.018 0.000 1.038 203 V CB -1.590 30.249 31.823 0.027 0.000 0.651 203 V HN 1.089 nan 8.190 nan 0.000 0.450 204 S N -0.512 115.199 115.700 0.018 0.000 2.370 204 S HA -0.351 4.121 4.470 0.004 0.000 0.226 204 S C 1.873 176.463 174.600 -0.017 0.000 1.033 204 S CA 2.041 60.245 58.200 0.007 0.000 1.011 204 S CB -0.774 62.441 63.200 0.024 0.000 0.852 204 S HN 0.771 nan 8.310 nan 0.000 0.457 205 H N 1.958 120.984 119.070 -0.072 0.000 2.253 205 H HA 0.062 4.620 4.556 0.004 0.000 0.296 205 H C 2.000 177.224 175.328 -0.174 0.000 1.074 205 H CA 2.113 58.109 56.048 -0.087 0.000 1.263 205 H CB -0.589 29.136 29.762 -0.062 0.000 1.363 205 H HN 0.276 nan 8.280 nan 0.000 0.489 206 L N -0.020 121.133 121.223 -0.117 0.000 2.129 206 L HA -0.233 4.110 4.340 0.004 0.000 0.212 206 L C 2.717 179.051 176.870 -0.895 0.000 1.087 206 L CA 1.390 55.930 54.840 -0.499 0.000 0.757 206 L CB -0.365 41.442 42.059 -0.421 0.000 0.896 206 L HN 0.342 nan 8.230 nan 0.000 0.434 207 R N -0.147 120.099 120.500 -0.424 0.000 2.073 207 R HA -0.175 4.167 4.340 0.004 0.000 0.234 207 R C 2.289 178.498 176.300 -0.153 0.000 1.134 207 R CA 1.255 57.231 56.100 -0.206 0.000 0.952 207 R CB -0.148 30.122 30.300 -0.050 0.000 0.850 207 R HN 0.085 nan 8.270 nan 0.000 0.433 208 K N 0.077 120.366 120.400 -0.185 0.000 2.148 208 K HA -0.054 4.268 4.320 0.004 0.000 0.204 208 K C 1.856 178.366 176.600 -0.150 0.000 1.050 208 K CA 0.727 56.927 56.287 -0.145 0.000 0.942 208 K CB -0.161 32.230 32.500 -0.183 0.000 0.724 208 K HN -0.032 nan 8.250 nan 0.000 0.446 209 V N 0.353 120.108 119.914 -0.265 0.000 2.307 209 V HA -0.207 3.915 4.120 0.004 0.000 0.245 209 V C 1.739 177.897 176.094 0.107 0.000 1.045 209 V CA 1.568 63.789 62.300 -0.132 0.000 1.024 209 V CB -0.506 31.204 31.823 -0.189 0.000 0.651 209 V HN 0.133 nan 8.190 nan 0.000 0.449 210 F N 0.511 120.515 119.950 0.091 0.000 2.216 210 F HA -0.115 4.413 4.527 0.003 0.000 0.300 210 F C 2.190 178.061 175.800 0.118 0.000 1.085 210 F CA 1.079 59.141 58.000 0.103 0.000 1.326 210 F CB -1.134 37.887 39.000 0.036 0.000 1.027 210 F HN 0.232 nan 8.300 nan 0.000 0.497 211 D N 0.157 120.700 120.400 0.237 0.000 2.077 211 D HA -0.151 4.492 4.640 0.004 0.000 0.196 211 D C 2.247 178.614 176.300 0.113 0.000 0.986 211 D CA 1.280 55.364 54.000 0.140 0.000 0.829 211 D CB -0.324 40.519 40.800 0.072 0.000 0.983 211 D HN 0.145 nan 8.370 nan 0.000 0.453 212 K N -0.719 119.732 120.400 0.085 0.000 2.209 212 K HA -0.189 4.133 4.320 0.004 0.000 0.204 212 K C 2.122 178.760 176.600 0.063 0.000 1.048 212 K CA 0.694 57.011 56.287 0.050 0.000 0.940 212 K CB -0.225 32.291 32.500 0.026 0.000 0.729 212 K HN 0.151 nan 8.250 nan 0.000 0.451 213 Y N 0.533 120.866 120.300 0.055 0.000 2.165 213 Y HA -0.289 4.264 4.550 0.004 0.000 0.286 213 Y C 2.195 178.081 175.900 -0.023 0.000 1.155 213 Y CA 1.759 59.888 58.100 0.047 0.000 1.164 213 Y CB -0.068 38.494 38.460 0.170 0.000 0.978 213 Y HN 0.090 nan 8.280 nan 0.000 0.513 214 M N -0.032 119.640 119.600 0.120 0.000 2.059 214 M HA -0.219 4.263 4.480 0.004 0.000 0.259 214 M C 2.092 178.326 176.300 -0.110 0.000 1.072 214 M CA 2.471 57.791 55.300 0.035 0.000 1.117 214 M CB -1.310 31.343 32.600 0.089 0.000 1.320 214 M HN 0.302 nan 8.290 nan 0.000 0.408 215 T N 1.092 115.598 114.554 -0.081 0.000 2.653 215 T HA -0.193 4.159 4.350 0.004 0.000 0.268 215 T C 1.945 176.544 174.700 -0.170 0.000 1.035 215 T CA 1.902 63.943 62.100 -0.098 0.000 1.154 215 T CB -0.408 68.426 68.868 -0.057 0.000 0.862 215 T HN 0.401 nan 8.240 nan 0.000 0.441 216 I N 1.043 121.456 120.570 -0.262 0.000 2.353 216 I HA -0.116 4.057 4.170 0.004 0.000 0.248 216 I C 2.501 178.223 176.117 -0.659 0.000 1.119 216 I CA 1.409 62.476 61.300 -0.388 0.000 1.417 216 I CB -0.084 37.683 38.000 -0.388 0.000 1.078 216 I HN 0.352 nan 8.210 nan 0.000 0.421 217 S N -1.523 113.709 115.700 -0.779 0.000 2.554 217 S HA 0.343 4.815 4.470 0.004 0.000 0.227 217 S C 1.548 175.961 174.600 -0.311 0.000 1.050 217 S CA 0.412 58.176 58.200 -0.725 0.000 0.927 217 S CB 1.246 63.842 63.200 -1.008 0.000 0.859 217 S HN 0.478 nan 8.310 nan 0.000 0.494 218 G N 0.892 109.516 108.800 -0.292 0.000 2.284 218 G HA2 -0.225 3.738 3.960 0.004 0.000 0.230 218 G HA3 -0.225 3.738 3.960 0.004 0.000 0.230 218 G C -0.065 174.673 174.900 -0.270 0.000 1.021 218 G CA 0.006 44.933 45.100 -0.288 0.000 0.619 218 G HN 0.478 nan 8.290 nan 0.000 0.510 219 F N 2.048 121.977 119.950 -0.035 0.000 2.418 219 F HA 0.576 5.105 4.527 0.004 0.000 0.341 219 F C 1.053 176.943 175.800 0.150 0.000 1.120 219 F CA -0.321 57.730 58.000 0.084 0.000 1.232 219 F CB 0.674 39.790 39.000 0.194 0.000 1.175 219 F HN -0.039 nan 8.300 nan 0.000 0.569 220 Q N 1.874 121.856 119.800 0.303 0.000 2.340 220 Q HA 0.095 4.437 4.340 0.004 0.000 0.249 220 Q C 1.341 177.457 176.000 0.192 0.000 0.957 220 Q CA -0.170 55.757 55.803 0.206 0.000 0.882 220 Q CB 1.042 29.824 28.738 0.074 0.000 1.235 220 Q HN 0.733 nan 8.270 nan 0.000 0.439 221 I N 2.687 123.275 120.570 0.030 0.000 2.185 221 I HA -0.317 3.855 4.170 0.004 0.000 0.246 221 I C 1.847 177.809 176.117 -0.258 0.000 1.088 221 I CA 1.896 63.029 61.300 -0.279 0.000 1.347 221 I CB -0.088 37.652 38.000 -0.433 0.000 1.041 221 I HN 0.694 nan 8.210 nan 0.000 0.415 222 E N 0.011 120.066 120.200 -0.240 0.000 2.347 222 E HA -0.262 4.090 4.350 0.004 0.000 0.196 222 E C 1.882 178.428 176.600 -0.090 0.000 1.008 222 E CA 1.157 57.438 56.400 -0.199 0.000 0.852 222 E CB -0.674 28.909 29.700 -0.195 0.000 0.783 222 E HN 0.739 nan 8.360 nan 0.000 0.505 223 E N 1.030 121.232 120.200 0.004 0.000 2.072 223 E HA -0.091 4.261 4.350 0.004 0.000 0.190 223 E C 1.590 178.181 176.600 -0.016 0.000 0.982 223 E CA 1.399 57.844 56.400 0.075 0.000 0.803 223 E CB 0.127 29.983 29.700 0.261 0.000 0.755 223 E HN 0.189 nan 8.360 nan 0.000 0.453 224 T N 1.265 115.781 114.554 -0.063 0.000 2.674 224 T HA -0.149 4.203 4.350 0.004 0.000 0.265 224 T C 1.870 176.461 174.700 -0.181 0.000 1.039 224 T CA 1.345 63.336 62.100 -0.182 0.000 1.150 224 T CB -0.236 68.605 68.868 -0.046 0.000 0.864 224 T HN 0.172 nan 8.240 nan 0.000 0.427 225 I N 1.398 121.837 120.570 -0.218 0.000 2.248 225 I HA -0.230 3.942 4.170 0.004 0.000 0.248 225 I C 2.481 178.496 176.117 -0.169 0.000 1.107 225 I CA 1.474 62.617 61.300 -0.262 0.000 1.373 225 I CB -0.399 37.435 38.000 -0.276 0.000 1.055 225 I HN 0.258 nan 8.210 nan 0.000 0.418 226 D N 1.028 121.358 120.400 -0.117 0.000 2.084 226 D HA -0.195 4.447 4.640 0.004 0.000 0.194 226 D C 2.311 178.574 176.300 -0.061 0.000 0.990 226 D CA 1.639 55.598 54.000 -0.069 0.000 0.826 226 D CB -0.007 40.775 40.800 -0.031 0.000 0.971 226 D HN 0.137 nan 8.370 nan 0.000 0.453 227 R N -0.510 119.945 120.500 -0.077 0.000 2.115 227 R HA 0.011 4.354 4.340 0.004 0.000 0.230 227 R C 1.680 177.942 176.300 -0.065 0.000 1.111 227 R CA 1.099 57.158 56.100 -0.069 0.000 0.976 227 R CB 0.097 30.322 30.300 -0.125 0.000 0.870 227 R HN 0.239 nan 8.270 nan 0.000 0.445 228 E N -0.825 119.322 120.200 -0.089 0.000 2.447 228 E HA 0.058 4.410 4.350 0.004 0.000 0.204 228 E C 0.263 176.817 176.600 -0.077 0.000 0.977 228 E CA 0.379 56.739 56.400 -0.067 0.000 0.950 228 E CB 1.080 30.751 29.700 -0.049 0.000 0.975 228 E HN -0.003 nan 8.360 nan 0.000 0.496 229 T N 0.248 114.744 114.554 -0.095 0.000 2.907 229 T HA 0.441 4.793 4.350 0.004 0.000 0.292 229 T C -0.316 174.352 174.700 -0.054 0.000 1.043 229 T CA -0.506 61.547 62.100 -0.078 0.000 1.003 229 T CB 1.419 70.222 68.868 -0.108 0.000 1.084 229 T HN 0.059 nan 8.240 nan 0.000 0.483 230 S N 2.026 117.704 115.700 -0.036 0.000 2.776 230 S HA 0.929 5.401 4.470 0.004 0.000 0.306 230 S C 1.061 175.642 174.600 -0.032 0.000 1.114 230 S CA -0.122 58.060 58.200 -0.030 0.000 0.973 230 S CB 0.623 63.810 63.200 -0.021 0.000 1.250 230 S HN 1.798 nan 8.310 nan 0.000 0.549 231 G N 1.578 110.352 108.800 -0.044 0.000 2.582 231 G HA2 -0.347 3.615 3.960 0.004 0.000 0.288 231 G HA3 -0.347 3.615 3.960 0.004 0.000 0.288 231 G C 0.267 175.092 174.900 -0.125 0.000 1.247 231 G CA 0.693 45.748 45.100 -0.075 0.000 0.972 231 G HN 0.841 nan 8.290 nan 0.000 0.557 232 N N -0.065 118.494 118.700 -0.236 0.000 2.396 232 N HA 0.111 4.853 4.740 0.004 0.000 0.180 232 N C 2.106 177.471 175.510 -0.241 0.000 1.028 232 N CA 1.082 53.855 53.050 -0.462 0.000 0.893 232 N CB -0.061 37.738 38.487 -1.146 0.000 0.967 232 N HN 0.461 nan 8.380 nan 0.000 0.440 233 L N 1.338 122.546 121.223 -0.025 0.000 2.141 233 L HA -0.038 4.304 4.340 0.004 0.000 0.209 233 L C 1.995 178.900 176.870 0.058 0.000 1.094 233 L CA 1.646 56.568 54.840 0.136 0.000 0.763 233 L CB -0.544 41.595 42.059 0.135 0.000 0.908 233 L HN 0.203 nan 8.230 nan 0.000 0.437 234 E N -0.743 119.452 120.200 -0.009 0.000 2.038 234 E HA -0.294 4.059 4.350 0.004 0.000 0.195 234 E C 2.035 178.622 176.600 -0.022 0.000 1.000 234 E CA 1.745 58.123 56.400 -0.037 0.000 0.803 234 E CB -0.068 29.605 29.700 -0.044 0.000 0.750 234 E HN 0.672 nan 8.360 nan 0.000 0.448 235 Q N 0.145 119.939 119.800 -0.011 0.000 2.062 235 Q HA -0.241 4.101 4.340 0.004 0.000 0.209 235 Q C 2.303 178.331 176.000 0.048 0.000 0.996 235 Q CA 1.875 57.690 55.803 0.019 0.000 0.859 235 Q CB -0.305 28.438 28.738 0.008 0.000 0.920 235 Q HN 0.247 nan 8.270 nan 0.000 0.415 236 L N 0.050 121.338 121.223 0.109 0.000 2.044 236 L HA -0.104 4.238 4.340 0.004 0.000 0.205 236 L C 1.976 178.846 176.870 0.000 0.000 1.075 236 L CA 1.462 56.372 54.840 0.117 0.000 0.747 236 L CB -0.614 41.597 42.059 0.253 0.000 0.903 236 L HN 0.181 nan 8.230 nan 0.000 0.435 237 L N -1.022 120.196 121.223 -0.007 0.000 2.131 237 L HA -0.161 4.182 4.340 0.004 0.000 0.210 237 L C 2.286 179.004 176.870 -0.252 0.000 1.092 237 L CA 1.317 56.099 54.840 -0.096 0.000 0.759 237 L CB -0.914 41.126 42.059 -0.032 0.000 0.903 237 L HN 0.256 nan 8.230 nan 0.000 0.435 238 L N -1.125 119.991 121.223 -0.178 0.000 2.156 238 L HA -0.015 4.328 4.340 0.004 0.000 0.208 238 L C 2.446 179.199 176.870 -0.196 0.000 1.095 238 L CA 1.756 56.484 54.840 -0.185 0.000 0.770 238 L CB -1.152 40.853 42.059 -0.089 0.000 0.914 238 L HN 0.247 nan 8.230 nan 0.000 0.439 239 A N -1.831 120.873 122.820 -0.193 0.000 1.930 239 A HA -0.039 4.284 4.320 0.004 0.000 0.215 239 A C 2.311 179.574 177.584 -0.535 0.000 1.176 239 A CA 1.242 53.041 52.037 -0.397 0.000 0.632 239 A CB -0.577 18.285 19.000 -0.231 0.000 0.819 239 A HN 0.172 nan 8.150 nan 0.000 0.445 240 V N -0.418 119.295 119.914 -0.335 0.000 2.237 240 V HA -0.228 3.894 4.120 0.004 0.000 0.245 240 V C 2.581 178.492 176.094 -0.306 0.000 1.046 240 V CA 2.051 64.184 62.300 -0.277 0.000 1.007 240 V CB -0.780 30.929 31.823 -0.191 0.000 0.638 240 V HN 0.343 nan 8.190 nan 0.000 0.445 241 V N -0.229 119.427 119.914 -0.430 0.000 2.252 241 V HA -0.374 3.748 4.120 0.004 0.000 0.249 241 V C 2.465 178.376 176.094 -0.305 0.000 1.056 241 V CA 2.502 64.501 62.300 -0.502 0.000 1.022 241 V CB -0.724 30.629 31.823 -0.782 0.000 0.641 241 V HN 0.540 nan 8.190 nan 0.000 0.445 242 K N -0.123 120.105 120.400 -0.286 0.000 2.074 242 K HA -0.178 4.145 4.320 0.004 0.000 0.209 242 K C 2.269 178.801 176.600 -0.113 0.000 1.048 242 K CA 1.879 58.074 56.287 -0.154 0.000 0.926 242 K CB -0.322 32.142 32.500 -0.061 0.000 0.713 242 K HN 0.446 nan 8.250 nan 0.000 0.444 243 S N 0.704 116.249 115.700 -0.259 0.000 2.428 243 S HA -0.064 4.408 4.470 0.004 0.000 0.230 243 S C 1.824 176.406 174.600 -0.029 0.000 1.014 243 S CA 0.747 58.864 58.200 -0.139 0.000 0.957 243 S CB -0.105 62.954 63.200 -0.235 0.000 0.784 243 S HN 0.112 nan 8.310 nan 0.000 0.499 244 I N 1.939 122.509 120.570 -0.000 0.000 2.252 244 I HA -0.081 4.091 4.170 0.004 0.000 0.245 244 I C 2.408 178.591 176.117 0.109 0.000 1.102 244 I CA 1.218 62.572 61.300 0.090 0.000 1.385 244 I CB -0.344 37.796 38.000 0.233 0.000 1.064 244 I HN 0.139 nan 8.210 nan 0.000 0.414 245 R N -0.884 119.681 120.500 0.107 0.000 2.066 245 R HA 0.078 4.420 4.340 0.004 0.000 0.232 245 R C 0.484 176.826 176.300 0.070 0.000 1.131 245 R CA 1.132 57.291 56.100 0.098 0.000 0.955 245 R CB -0.167 30.167 30.300 0.057 0.000 0.851 245 R HN 0.183 nan 8.270 nan 0.000 0.432 246 S N -1.380 114.359 115.700 0.066 0.000 2.561 246 S HA 0.235 4.707 4.470 0.004 0.000 0.292 246 S C 0.493 175.159 174.600 0.109 0.000 1.107 246 S CA -0.624 57.623 58.200 0.078 0.000 0.969 246 S CB 0.808 64.053 63.200 0.076 0.000 1.150 246 S HN 0.132 nan 8.310 nan 0.000 0.451 247 I N 4.295 124.928 120.570 0.105 0.000 2.179 247 I HA -0.071 4.102 4.170 0.004 0.000 0.242 247 I C -0.967 175.246 176.117 0.160 0.000 1.088 247 I CA 0.982 62.371 61.300 0.147 0.000 1.357 247 I CB -1.030 37.035 38.000 0.108 0.000 1.051 247 I HN 0.451 nan 8.210 nan 0.000 0.409 248 P HA -0.215 nan 4.420 nan 0.000 0.214 248 P C 1.590 178.948 177.300 0.097 0.000 1.163 248 P CA 2.101 65.259 63.100 0.097 0.000 0.889 248 P CB -0.061 31.692 31.700 0.088 0.000 0.790 249 A N -0.982 121.900 122.820 0.105 0.000 1.869 249 A HA -0.293 4.029 4.320 0.004 0.000 0.218 249 A C 2.352 180.001 177.584 0.109 0.000 1.203 249 A CA 2.213 54.317 52.037 0.112 0.000 0.638 249 A CB -2.109 16.951 19.000 0.100 0.000 0.831 249 A HN 0.197 nan 8.150 nan 0.000 0.450 250 Y N 0.295 120.606 120.300 0.018 0.000 2.081 250 Y HA -0.234 4.318 4.550 0.003 0.000 0.280 250 Y C 2.009 177.893 175.900 -0.027 0.000 1.163 250 Y CA 1.969 60.062 58.100 -0.013 0.000 1.135 250 Y CB -0.412 38.038 38.460 -0.018 0.000 0.970 250 Y HN 0.183 nan 8.280 nan 0.000 0.498 251 L N 0.206 121.292 121.223 -0.228 0.000 2.141 251 L HA -0.135 4.207 4.340 0.004 0.000 0.209 251 L C 2.740 179.478 176.870 -0.220 0.000 1.094 251 L CA 1.783 56.434 54.840 -0.316 0.000 0.763 251 L CB -2.249 39.767 42.059 -0.071 0.000 0.908 251 L HN 0.458 nan 8.230 nan 0.000 0.437 252 A N -0.369 122.401 122.820 -0.083 0.000 1.883 252 A HA -0.260 4.063 4.320 0.004 0.000 0.217 252 A C 2.346 179.809 177.584 -0.201 0.000 1.186 252 A CA 1.795 53.859 52.037 0.046 0.000 0.624 252 A CB -0.548 18.565 19.000 0.188 0.000 0.822 252 A HN 0.497 nan 8.150 nan 0.000 0.444 253 E N -0.489 119.455 120.200 -0.427 0.000 2.085 253 E HA -0.188 4.164 4.350 0.004 0.000 0.194 253 E C 1.938 178.123 176.600 -0.691 0.000 0.994 253 E CA 1.845 57.738 56.400 -0.845 0.000 0.801 253 E CB -0.211 29.243 29.700 -0.410 0.000 0.743 253 E HN 0.633 nan 8.360 nan 0.000 0.453 254 T N 1.195 115.426 114.554 -0.538 0.000 2.788 254 T HA -0.160 4.192 4.350 0.004 0.000 0.268 254 T C 1.780 176.372 174.700 -0.182 0.000 1.044 254 T CA 0.897 62.764 62.100 -0.388 0.000 1.139 254 T CB -0.191 68.385 68.868 -0.486 0.000 0.867 254 T HN 0.078 nan 8.240 nan 0.000 0.454 255 L N 0.065 121.206 121.223 -0.136 0.000 2.072 255 L HA 0.118 4.461 4.340 0.004 0.000 0.205 255 L C 2.168 179.103 176.870 0.107 0.000 1.079 255 L CA 1.362 56.195 54.840 -0.011 0.000 0.752 255 L CB -0.934 41.124 42.059 -0.003 0.000 0.906 255 L HN 0.278 nan 8.230 nan 0.000 0.436 256 Y N -1.395 118.887 120.300 -0.029 0.000 2.145 256 Y HA -0.328 4.225 4.550 0.003 0.000 0.286 256 Y C 2.234 178.182 175.900 0.079 0.000 1.145 256 Y CA 1.867 59.934 58.100 -0.055 0.000 1.148 256 Y CB -0.364 37.590 38.460 -0.842 0.000 0.981 256 Y HN 0.202 nan 8.280 nan 0.000 0.507 257 Y N -0.052 120.257 120.300 0.016 0.000 2.569 257 Y HA -0.065 4.487 4.550 0.004 0.000 0.293 257 Y C 2.419 178.285 175.900 -0.057 0.000 1.144 257 Y CA 0.245 58.340 58.100 -0.008 0.000 1.321 257 Y CB -1.335 37.135 38.460 0.017 0.000 0.982 257 Y HN 0.322 nan 8.280 nan 0.000 0.558 258 A N -0.745 122.132 122.820 0.095 0.000 1.930 258 A HA -0.119 4.203 4.320 0.004 0.000 0.215 258 A C 2.246 179.828 177.584 -0.004 0.000 1.176 258 A CA 1.416 53.474 52.037 0.035 0.000 0.632 258 A CB -0.367 18.644 19.000 0.018 0.000 0.819 258 A HN 0.370 nan 8.150 nan 0.000 0.445 259 M N -1.077 118.497 119.600 -0.043 0.000 2.398 259 M HA 0.103 4.586 4.480 0.004 0.000 0.261 259 M C 0.950 177.172 176.300 -0.131 0.000 1.125 259 M CA 0.489 55.742 55.300 -0.080 0.000 1.183 259 M CB 0.001 32.547 32.600 -0.089 0.000 1.322 259 M HN -0.010 nan 8.290 nan 0.000 0.467 260 K N 2.669 122.917 120.400 -0.254 0.000 2.253 260 K HA 0.194 4.516 4.320 0.004 0.000 0.273 260 K C -0.409 176.102 176.600 -0.149 0.000 1.118 260 K CA 0.702 56.821 56.287 -0.282 0.000 1.100 260 K CB -0.810 31.359 32.500 -0.552 0.000 0.932 260 K HN 0.457 nan 8.250 nan 0.000 0.433 261 G N 1.695 110.434 108.800 -0.101 0.000 2.337 261 G HA2 0.224 4.186 3.960 0.004 0.000 0.298 261 G HA3 0.224 4.186 3.960 0.004 0.000 0.298 261 G C -1.375 173.497 174.900 -0.047 0.000 1.335 261 G CA -0.359 44.700 45.100 -0.068 0.000 0.875 261 G HN 0.422 nan 8.290 nan 0.000 0.579 262 A N 0.062 122.861 122.820 -0.035 0.000 3.048 262 A HA 0.737 5.060 4.320 0.004 0.000 0.264 262 A C 1.131 178.705 177.584 -0.017 0.000 1.796 262 A CA 1.525 53.548 52.037 -0.023 0.000 1.445 262 A CB -1.085 17.904 19.000 -0.019 0.000 1.074 262 A HN 2.566 nan 8.150 nan 0.000 0.621 263 G N -0.637 108.154 108.800 -0.015 0.000 2.356 263 G HA2 0.445 4.407 3.960 0.004 0.000 0.300 263 G HA3 0.445 4.407 3.960 0.004 0.000 0.300 263 G C -0.918 173.981 174.900 -0.002 0.000 1.331 263 G CA -0.191 44.907 45.100 -0.003 0.000 0.905 263 G HN 0.692 nan 8.290 nan 0.000 0.587 264 T N 0.318 114.884 114.554 0.019 0.000 2.991 264 T HA 0.475 4.827 4.350 0.004 0.000 0.303 264 T C -1.395 173.335 174.700 0.051 0.000 1.015 264 T CA -0.563 61.555 62.100 0.029 0.000 1.007 264 T CB 1.972 70.871 68.868 0.051 0.000 1.034 264 T HN 0.571 nan 8.240 nan 0.000 0.446 265 D N 2.372 122.800 120.400 0.046 0.000 2.416 265 D HA 0.137 4.779 4.640 0.004 0.000 0.240 265 D C 0.897 177.254 176.300 0.096 0.000 1.250 265 D CA -0.080 53.958 54.000 0.064 0.000 0.967 265 D CB 0.370 41.198 40.800 0.047 0.000 1.059 265 D HN 0.367 nan 8.370 nan 0.000 0.512 266 D N 1.303 121.780 120.400 0.128 0.000 2.117 266 D HA -0.227 4.416 4.640 0.004 0.000 0.197 266 D C 1.473 177.906 176.300 0.222 0.000 0.987 266 D CA 0.969 55.084 54.000 0.192 0.000 0.829 266 D CB 0.022 40.912 40.800 0.150 0.000 0.961 266 D HN 0.567 nan 8.370 nan 0.000 0.460 267 H N 0.916 120.030 119.070 0.072 0.000 2.387 267 H HA -0.084 4.474 4.556 0.003 0.000 0.299 267 H C 1.765 177.138 175.328 0.075 0.000 1.099 267 H CA 1.924 58.016 56.048 0.072 0.000 1.315 267 H CB -0.305 29.484 29.762 0.046 0.000 1.380 267 H HN 0.005 nan 8.280 nan 0.000 0.513 268 T N 0.847 115.381 114.554 -0.033 0.000 2.812 268 T HA -0.074 4.278 4.350 0.004 0.000 0.264 268 T C 2.104 176.798 174.700 -0.010 0.000 1.042 268 T CA 0.937 62.978 62.100 -0.097 0.000 1.140 268 T CB -0.347 68.483 68.868 -0.064 0.000 0.870 268 T HN 0.180 nan 8.240 nan 0.000 0.445 269 L N 1.468 122.717 121.223 0.043 0.000 1.994 269 L HA 0.068 4.410 4.340 0.004 0.000 0.208 269 L C 2.125 179.043 176.870 0.081 0.000 1.071 269 L CA 1.520 56.383 54.840 0.038 0.000 0.745 269 L CB -0.826 41.258 42.059 0.042 0.000 0.892 269 L HN 0.249 nan 8.230 nan 0.000 0.431 270 I N -0.622 120.053 120.570 0.175 0.000 2.127 270 I HA -0.347 3.826 4.170 0.004 0.000 0.241 270 I C 2.743 178.992 176.117 0.221 0.000 1.075 270 I CA 1.730 63.164 61.300 0.223 0.000 1.334 270 I CB -0.477 37.704 38.000 0.302 0.000 1.040 270 I HN 0.327 nan 8.210 nan 0.000 0.405 271 R N 1.034 121.659 120.500 0.209 0.000 2.103 271 R HA -0.184 4.158 4.340 0.004 0.000 0.234 271 R C 2.351 178.758 176.300 0.179 0.000 1.132 271 R CA 2.368 58.595 56.100 0.211 0.000 0.925 271 R CB -0.488 29.777 30.300 -0.058 0.000 0.842 271 R HN 0.126 nan 8.270 nan 0.000 0.430 272 V N 1.246 121.199 119.914 0.064 0.000 2.282 272 V HA -0.356 3.766 4.120 0.004 0.000 0.249 272 V C 2.585 178.722 176.094 0.071 0.000 1.057 272 V CA 1.997 64.324 62.300 0.044 0.000 1.032 272 V CB -0.493 31.319 31.823 -0.017 0.000 0.645 272 V HN 0.408 nan 8.190 nan 0.000 0.447 273 M N -0.553 119.081 119.600 0.058 0.000 2.065 273 M HA -0.143 4.340 4.480 0.004 0.000 0.259 273 M C 2.259 178.597 176.300 0.064 0.000 1.071 273 M CA 1.810 57.133 55.300 0.038 0.000 1.109 273 M CB -1.293 31.315 32.600 0.013 0.000 1.313 273 M HN 0.275 nan 8.290 nan 0.000 0.408 274 V N 0.741 120.712 119.914 0.095 0.000 2.261 274 V HA -0.268 3.854 4.120 0.004 0.000 0.246 274 V C 2.615 178.763 176.094 0.091 0.000 1.047 274 V CA 2.156 64.478 62.300 0.037 0.000 1.015 274 V CB -1.186 30.596 31.823 -0.068 0.000 0.642 274 V HN 0.612 nan 8.190 nan 0.000 0.446 275 S N 0.743 116.615 115.700 0.286 0.000 2.370 275 S HA -0.221 4.251 4.470 0.004 0.000 0.226 275 S C 1.880 176.572 174.600 0.153 0.000 1.033 275 S CA 1.134 59.512 58.200 0.298 0.000 1.011 275 S CB -0.458 62.947 63.200 0.341 0.000 0.852 275 S HN 0.473 nan 8.310 nan 0.000 0.457 276 R N 1.959 122.526 120.500 0.113 0.000 2.313 276 R HA 0.233 4.575 4.340 0.004 0.000 0.199 276 R C 2.456 178.800 176.300 0.074 0.000 0.958 276 R CA 0.769 56.921 56.100 0.086 0.000 1.047 276 R CB -1.386 28.958 30.300 0.073 0.000 0.955 276 R HN 0.775 nan 8.270 nan 0.000 0.481 277 S N 0.751 116.490 115.700 0.064 0.000 2.365 277 S HA -0.188 4.284 4.470 0.004 0.000 0.225 277 S C 1.673 176.302 174.600 0.048 0.000 1.039 277 S CA 1.251 59.481 58.200 0.050 0.000 1.033 277 S CB -0.122 63.095 63.200 0.029 0.000 0.887 277 S HN 0.339 nan 8.310 nan 0.000 0.447 278 E N -0.023 120.202 120.200 0.041 0.000 2.479 278 E HA 0.344 4.697 4.350 0.004 0.000 0.193 278 E C 1.518 178.143 176.600 0.042 0.000 1.049 278 E CA 0.056 56.477 56.400 0.033 0.000 0.870 278 E CB 0.054 29.766 29.700 0.020 0.000 0.944 278 E HN 0.625 nan 8.360 nan 0.000 0.492 279 I N 0.800 121.404 120.570 0.057 0.000 2.726 279 I HA -0.055 4.117 4.170 0.004 0.000 0.243 279 I C 0.554 176.714 176.117 0.072 0.000 1.082 279 I CA 0.754 62.091 61.300 0.061 0.000 1.447 279 I CB 0.407 38.448 38.000 0.069 0.000 1.250 279 I HN 0.055 nan 8.210 nan 0.000 0.453 280 D N -0.888 119.564 120.400 0.087 0.000 2.848 280 D HA 0.032 4.674 4.640 0.004 0.000 0.303 280 D C 1.102 177.478 176.300 0.127 0.000 1.665 280 D CA -0.173 53.893 54.000 0.111 0.000 0.807 280 D CB -1.020 39.840 40.800 0.101 0.000 1.288 280 D HN 0.104 nan 8.370 nan 0.000 0.441 281 L N -0.245 121.048 121.223 0.117 0.000 2.187 281 L HA -0.066 4.277 4.340 0.004 0.000 0.213 281 L C 1.764 178.706 176.870 0.120 0.000 1.100 281 L CA 1.078 55.976 54.840 0.096 0.000 0.765 281 L CB -0.262 41.842 42.059 0.076 0.000 0.904 281 L HN 0.111 nan 8.230 nan 0.000 0.437 282 F N 1.249 121.216 119.950 0.028 0.000 2.046 282 F HA -0.297 4.232 4.527 0.003 0.000 0.297 282 F C 2.141 177.967 175.800 0.043 0.000 1.123 282 F CA 2.349 60.368 58.000 0.031 0.000 1.199 282 F CB -0.502 38.514 39.000 0.027 0.000 0.972 282 F HN 0.173 nan 8.300 nan 0.000 0.474 283 N N 0.546 119.360 118.700 0.191 0.000 2.061 283 N HA -0.261 4.482 4.740 0.004 0.000 0.193 283 N C 1.999 177.514 175.510 0.009 0.000 1.030 283 N CA 1.872 54.981 53.050 0.099 0.000 0.856 283 N CB -0.377 38.201 38.487 0.152 0.000 1.023 283 N HN 0.327 nan 8.380 nan 0.000 0.424 284 I N 1.109 121.700 120.570 0.036 0.000 2.163 284 I HA -0.282 3.891 4.170 0.004 0.000 0.243 284 I C 2.433 178.578 176.117 0.047 0.000 1.085 284 I CA 1.271 62.600 61.300 0.049 0.000 1.347 284 I CB -0.288 37.737 38.000 0.042 0.000 1.044 284 I HN 0.131 nan 8.210 nan 0.000 0.408 285 R N 0.927 121.400 120.500 -0.045 0.000 2.091 285 R HA -0.179 4.163 4.340 0.004 0.000 0.238 285 R C 2.338 178.610 176.300 -0.047 0.000 1.136 285 R CA 1.441 57.500 56.100 -0.069 0.000 0.959 285 R CB -0.240 29.951 30.300 -0.182 0.000 0.856 285 R HN 0.383 nan 8.270 nan 0.000 0.437 286 K N 0.312 120.600 120.400 -0.186 0.000 2.032 286 K HA -0.214 4.109 4.320 0.004 0.000 0.209 286 K C 2.050 178.648 176.600 -0.004 0.000 1.048 286 K CA 1.589 57.788 56.287 -0.145 0.000 0.927 286 K CB -0.121 32.273 32.500 -0.177 0.000 0.712 286 K HN 0.113 nan 8.250 nan 0.000 0.441 287 E N 0.172 120.397 120.200 0.042 0.000 2.150 287 E HA -0.122 4.230 4.350 0.004 0.000 0.193 287 E C 1.602 178.305 176.600 0.173 0.000 0.985 287 E CA 0.694 57.147 56.400 0.089 0.000 0.814 287 E CB -0.098 29.662 29.700 0.100 0.000 0.752 287 E HN 0.188 nan 8.360 nan 0.000 0.466 288 F N 0.682 120.667 119.950 0.060 0.000 2.102 288 F HA -0.112 4.417 4.527 0.004 0.000 0.298 288 F C 2.430 178.301 175.800 0.119 0.000 1.105 288 F CA 1.602 59.677 58.000 0.126 0.000 1.239 288 F CB 0.008 39.047 39.000 0.064 0.000 0.991 288 F HN -0.110 nan 8.300 nan 0.000 0.474 289 R N 0.265 120.915 120.500 0.250 0.000 2.092 289 R HA -0.154 4.188 4.340 0.004 0.000 0.231 289 R C 2.351 178.678 176.300 0.045 0.000 1.119 289 R CA 1.476 57.660 56.100 0.139 0.000 0.970 289 R CB -0.201 30.151 30.300 0.087 0.000 0.864 289 R HN 0.222 nan 8.270 nan 0.000 0.440 290 K N -0.288 120.123 120.400 0.019 0.000 1.991 290 K HA -0.087 4.236 4.320 0.004 0.000 0.207 290 K C 1.480 178.022 176.600 -0.097 0.000 1.045 290 K CA 1.740 58.009 56.287 -0.029 0.000 0.937 290 K CB 0.043 32.529 32.500 -0.023 0.000 0.720 290 K HN 0.135 nan 8.250 nan 0.000 0.438 291 N N 0.330 118.949 118.700 -0.136 0.000 2.131 291 N HA -0.063 4.680 4.740 0.004 0.000 0.190 291 N C 1.021 176.233 175.510 -0.496 0.000 1.055 291 N CA 1.106 53.949 53.050 -0.345 0.000 0.853 291 N CB -0.473 37.773 38.487 -0.403 0.000 1.035 291 N HN 0.031 nan 8.380 nan 0.000 0.440 292 F N 1.212 120.930 119.950 -0.387 0.000 2.712 292 F HA 0.275 4.805 4.527 0.004 0.000 0.297 292 F C 1.551 177.140 175.800 -0.352 0.000 1.278 292 F CA 0.185 57.828 58.000 -0.595 0.000 1.441 292 F CB -0.892 37.443 39.000 -1.109 0.000 1.063 292 F HN 0.187 nan 8.300 nan 0.000 0.511 293 A N -1.576 121.190 122.820 -0.090 0.000 1.468 293 A HA -0.337 3.985 4.320 0.004 0.000 0.224 293 A C 1.214 178.861 177.584 0.104 0.000 0.358 293 A CA 2.135 54.180 52.037 0.013 0.000 1.097 293 A CB -2.039 16.985 19.000 0.041 0.000 1.465 293 A HN 0.301 nan 8.150 nan 0.000 0.719 294 T N 0.950 115.622 114.554 0.197 0.000 2.907 294 T HA 0.551 4.903 4.350 0.004 0.000 0.284 294 T C 0.210 175.137 174.700 0.378 0.000 1.004 294 T CA 0.471 62.725 62.100 0.255 0.000 1.063 294 T CB 1.551 70.588 68.868 0.282 0.000 0.992 294 T HN 1.158 nan 8.240 nan 0.000 0.483 295 S N 1.088 116.957 115.700 0.281 0.000 2.572 295 S HA 0.077 4.549 4.470 0.004 0.000 0.279 295 S C 1.360 176.113 174.600 0.254 0.000 1.341 295 S CA -0.712 57.653 58.200 0.274 0.000 1.043 295 S CB 0.160 63.455 63.200 0.158 0.000 0.887 295 S HN 0.613 nan 8.310 nan 0.000 0.516 296 L N 5.091 126.325 121.223 0.017 0.000 2.083 296 L HA 0.021 4.363 4.340 0.004 0.000 0.209 296 L C 1.848 178.604 176.870 -0.190 0.000 1.083 296 L CA 1.950 56.492 54.840 -0.496 0.000 0.752 296 L CB -1.134 40.474 42.059 -0.751 0.000 0.899 296 L HN 0.927 nan 8.230 nan 0.000 0.433 297 Y N -0.211 120.008 120.300 -0.136 0.000 2.128 297 Y HA -0.290 4.262 4.550 0.004 0.000 0.284 297 Y C 2.656 178.520 175.900 -0.060 0.000 1.154 297 Y CA 2.110 60.155 58.100 -0.092 0.000 1.149 297 Y CB -0.338 38.092 38.460 -0.050 0.000 0.976 297 Y HN 0.274 nan 8.280 nan 0.000 0.505 298 S N 0.131 115.929 115.700 0.163 0.000 2.356 298 S HA -0.251 4.221 4.470 0.004 0.000 0.223 298 S C 2.062 176.668 174.600 0.010 0.000 1.032 298 S CA 1.719 59.979 58.200 0.100 0.000 1.005 298 S CB -0.429 62.854 63.200 0.139 0.000 0.867 298 S HN 0.482 nan 8.310 nan 0.000 0.449 299 M N 0.472 120.089 119.600 0.028 0.000 2.229 299 M HA -0.023 4.459 4.480 0.004 0.000 0.264 299 M C 1.928 178.166 176.300 -0.103 0.000 1.063 299 M CA 1.183 56.486 55.300 0.005 0.000 1.114 299 M CB -0.472 32.200 32.600 0.119 0.000 1.387 299 M HN 0.295 nan 8.290 nan 0.000 0.420 300 I N 0.072 120.522 120.570 -0.201 0.000 2.090 300 I HA -0.367 3.805 4.170 0.004 0.000 0.236 300 I C 2.467 178.432 176.117 -0.254 0.000 1.064 300 I CA 1.458 62.601 61.300 -0.263 0.000 1.324 300 I CB -0.534 37.248 38.000 -0.362 0.000 1.044 300 I HN 0.272 nan 8.210 nan 0.000 0.399 301 K N 1.062 121.275 120.400 -0.310 0.000 2.049 301 K HA -0.262 4.060 4.320 0.004 0.000 0.219 301 K C 2.011 178.533 176.600 -0.130 0.000 1.056 301 K CA 2.246 58.392 56.287 -0.236 0.000 0.946 301 K CB -0.623 31.757 32.500 -0.199 0.000 0.723 301 K HN 0.443 nan 8.250 nan 0.000 0.453 302 G N -0.370 108.377 108.800 -0.088 0.000 2.443 302 G HA2 -0.214 3.748 3.960 0.004 0.000 0.219 302 G HA3 -0.214 3.748 3.960 0.004 0.000 0.219 302 G C 0.827 175.694 174.900 -0.055 0.000 1.131 302 G CA 1.154 46.223 45.100 -0.051 0.000 0.775 302 G HN 0.448 nan 8.290 nan 0.000 0.547 303 D N -1.150 119.205 120.400 -0.074 0.000 2.389 303 D HA 0.166 4.809 4.640 0.004 0.000 0.206 303 D C 1.266 177.536 176.300 -0.051 0.000 1.055 303 D CA 0.307 54.272 54.000 -0.057 0.000 0.856 303 D CB 0.647 41.411 40.800 -0.060 0.000 0.957 303 D HN 0.196 nan 8.370 nan 0.000 0.509 304 T N -1.091 113.405 114.554 -0.096 0.000 2.892 304 T HA 0.648 5.000 4.350 0.004 0.000 0.280 304 T C -0.299 174.371 174.700 -0.050 0.000 1.004 304 T CA -0.821 61.217 62.100 -0.104 0.000 0.950 304 T CB 1.549 70.245 68.868 -0.286 0.000 1.309 304 T HN -0.078 nan 8.240 nan 0.000 0.592 305 S N -1.045 114.651 115.700 -0.005 0.000 2.546 305 S HA 0.662 5.134 4.470 0.004 0.000 0.272 305 S C 0.627 175.242 174.600 0.024 0.000 1.140 305 S CA -0.523 57.695 58.200 0.030 0.000 0.920 305 S CB 1.331 64.582 63.200 0.085 0.000 1.083 305 S HN 1.296 nan 8.310 nan 0.000 0.476 306 G N 3.120 111.905 108.800 -0.025 0.000 2.700 306 G HA2 -0.405 3.557 3.960 0.004 0.000 0.350 306 G HA3 -0.405 3.557 3.960 0.004 0.000 0.350 306 G C 0.537 175.371 174.900 -0.111 0.000 1.250 306 G CA 1.319 46.383 45.100 -0.060 0.000 0.978 306 G HN 0.737 nan 8.290 nan 0.000 0.551 307 D N -0.966 119.318 120.400 -0.194 0.000 2.097 307 D HA -0.073 4.569 4.640 0.004 0.000 0.195 307 D C 2.007 178.132 176.300 -0.292 0.000 0.989 307 D CA 1.831 55.566 54.000 -0.441 0.000 0.827 307 D CB -0.349 39.888 40.800 -0.938 0.000 0.966 307 D HN 0.412 nan 8.370 nan 0.000 0.456 308 Y N 2.712 122.892 120.300 -0.201 0.000 2.053 308 Y HA -0.293 4.259 4.550 0.004 0.000 0.277 308 Y C 2.240 178.134 175.900 -0.009 0.000 1.159 308 Y CA 2.312 60.430 58.100 0.031 0.000 1.125 308 Y CB -0.436 38.055 38.460 0.052 0.000 0.969 308 Y HN -0.008 nan 8.280 nan 0.000 0.492 309 K N 0.089 120.386 120.400 -0.171 0.000 2.211 309 K HA -0.118 4.204 4.320 0.004 0.000 0.203 309 K C 1.936 178.419 176.600 -0.196 0.000 1.050 309 K CA 1.649 57.751 56.287 -0.308 0.000 0.945 309 K CB -0.294 32.054 32.500 -0.253 0.000 0.732 309 K HN 0.210 nan 8.250 nan 0.000 0.451 310 K N 0.775 121.101 120.400 -0.125 0.000 2.063 310 K HA -0.091 4.232 4.320 0.004 0.000 0.208 310 K C 2.346 178.924 176.600 -0.037 0.000 1.048 310 K CA 1.449 57.688 56.287 -0.081 0.000 0.928 310 K CB -0.278 32.172 32.500 -0.084 0.000 0.713 310 K HN 0.330 nan 8.250 nan 0.000 0.442 311 A N 1.284 124.104 122.820 -0.001 0.000 1.873 311 A HA -0.112 4.210 4.320 0.004 0.000 0.215 311 A C 2.135 179.721 177.584 0.004 0.000 1.186 311 A CA 1.149 53.225 52.037 0.065 0.000 0.616 311 A CB -0.639 18.490 19.000 0.214 0.000 0.823 311 A HN 0.148 nan 8.150 nan 0.000 0.442 312 L N -0.573 120.599 121.223 -0.086 0.000 2.012 312 L HA -0.197 4.145 4.340 0.004 0.000 0.210 312 L C 2.568 179.356 176.870 -0.137 0.000 1.073 312 L CA 1.237 55.988 54.840 -0.147 0.000 0.748 312 L CB -0.506 41.359 42.059 -0.323 0.000 0.891 312 L HN 0.388 nan 8.230 nan 0.000 0.431 313 L N -0.728 120.384 121.223 -0.184 0.000 2.141 313 L HA -0.214 4.128 4.340 0.004 0.000 0.209 313 L C 2.323 179.259 176.870 0.110 0.000 1.094 313 L CA 0.907 55.636 54.840 -0.186 0.000 0.763 313 L CB -0.344 41.498 42.059 -0.362 0.000 0.908 313 L HN 0.288 nan 8.230 nan 0.000 0.437 314 L N -0.417 120.848 121.223 0.070 0.000 2.551 314 L HA -0.135 4.207 4.340 0.004 0.000 0.228 314 L C 1.981 178.899 176.870 0.081 0.000 1.153 314 L CA 0.516 55.414 54.840 0.096 0.000 0.851 314 L CB -0.119 41.980 42.059 0.067 0.000 0.959 314 L HN 0.321 nan 8.230 nan 0.000 0.451 315 L N -0.769 120.487 121.223 0.055 0.000 2.591 315 L HA 0.015 4.357 4.340 0.004 0.000 0.228 315 L C 0.843 177.753 176.870 0.067 0.000 1.133 315 L CA -0.251 54.617 54.840 0.046 0.000 0.880 315 L CB -0.103 41.965 42.059 0.014 0.000 1.033 315 L HN 0.479 nan 8.230 nan 0.000 0.450 316 C N 0.000 119.368 119.300 0.113 0.000 2.653 316 C HA 0.000 4.462 4.460 0.004 0.000 0.325 316 C CA 0.000 59.099 59.018 0.135 0.000 1.963 316 C CB 0.000 27.800 27.740 0.100 0.000 2.134 316 C HN 0.000 nan 8.230 nan 0.000 0.568