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 1bcw_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALRGTVTDFS GFDGRADAEV LRKAMKGLGT DEDSILNLLT ARSNAQRQQI DATA SEQUENCE AEEFKTLFGR DLVNDMKSEL AGKFEKLIVA LMKPSRLYDA YELKHALKGA DATA SEQUENCE GTDEKVLTEI IASRTPEELR AIKQAYEEEY GSNLEDDVVG DTSGYYQRML DATA SEQUENCE VVLLQANRDP DTAIDDAQVE LDAQALFQAG ELKWGTDEEK FITILGTRSV DATA SEQUENCE SHLRRVFDKY MTISGFQIEE TIDRETSGNL ENLLLAVVKS IRSIPAYLAE DATA SEQUENCE TLYYAMKGAG TDDHTLIRVI VSRSEIDLFN IRKEFRKNFA TSLYSMIKGD DATA SEQUENCE TSGDYKKALL LLCGGEDD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.643 177.584 0.099 0.000 1.274 2 A CA 0.000 52.080 52.037 0.071 0.000 0.836 2 A CB 0.000 19.036 19.000 0.060 0.000 0.831 3 L N 2.049 123.325 121.223 0.088 0.000 2.397 3 L HA 0.561 4.901 4.340 -0.001 0.000 0.271 3 L C 0.400 177.336 176.870 0.111 0.000 1.148 3 L CA 0.809 55.712 54.840 0.106 0.000 0.825 3 L CB 0.380 42.489 42.059 0.084 0.000 1.117 3 L HN 0.437 nan 8.230 nan 0.000 0.456 4 R N 1.511 122.109 120.500 0.164 0.000 2.564 4 R HA 0.583 4.923 4.340 -0.001 0.000 0.284 4 R C -0.381 176.027 176.300 0.180 0.000 1.031 4 R CA -0.671 55.513 56.100 0.140 0.000 0.904 4 R CB 2.020 32.387 30.300 0.111 0.000 1.199 4 R HN 0.822 nan 8.270 nan 0.000 0.443 5 G N -0.466 108.393 108.800 0.098 0.000 2.511 5 G HA2 0.289 4.249 3.960 -0.001 0.000 0.316 5 G HA3 0.289 4.249 3.960 -0.001 0.000 0.316 5 G C 0.779 175.731 174.900 0.086 0.000 1.210 5 G CA -0.270 44.888 45.100 0.097 0.000 0.969 5 G HN 0.570 nan 8.290 nan 0.000 0.492 6 T N -3.354 111.248 114.554 0.081 0.000 3.022 6 T HA 0.261 4.611 4.350 -0.001 0.000 0.250 6 T C 0.390 175.106 174.700 0.027 0.000 1.060 6 T CA 0.056 62.197 62.100 0.069 0.000 1.013 6 T CB 0.257 69.178 68.868 0.089 0.000 0.982 6 T HN 0.221 nan 8.240 nan 0.000 0.508 7 V N 2.887 122.809 119.914 0.013 0.000 2.495 7 V HA 0.654 4.773 4.120 -0.001 0.000 0.298 7 V C 0.070 176.160 176.094 -0.006 0.000 1.031 7 V CA -0.608 61.690 62.300 -0.003 0.000 0.871 7 V CB 1.774 33.584 31.823 -0.021 0.000 0.988 7 V HN 0.665 nan 8.190 nan 0.000 0.432 8 T N 0.244 114.798 114.554 -0.001 0.000 2.831 8 T HA 0.487 4.836 4.350 -0.001 0.000 0.287 8 T C -0.858 173.844 174.700 0.004 0.000 1.070 8 T CA -0.956 61.143 62.100 -0.002 0.000 1.010 8 T CB 1.471 70.340 68.868 0.003 0.000 1.264 8 T HN 0.438 nan 8.240 nan 0.000 0.532 9 D N 0.589 120.985 120.400 -0.007 0.000 2.414 9 D HA 0.234 4.874 4.640 -0.001 0.000 0.242 9 D C -0.644 175.704 176.300 0.080 0.000 1.129 9 D CA 0.006 53.996 54.000 -0.018 0.000 0.885 9 D CB 0.327 41.100 40.800 -0.045 0.000 1.198 9 D HN 0.349 nan 8.370 nan 0.000 0.437 10 F N 1.558 121.441 119.950 -0.111 0.000 2.412 10 F HA 0.055 4.581 4.527 -0.001 0.000 0.348 10 F C 1.541 177.368 175.800 0.045 0.000 1.102 10 F CA -0.728 57.265 58.000 -0.012 0.000 1.196 10 F CB 0.699 39.726 39.000 0.044 0.000 1.144 10 F HN 0.210 nan 8.300 nan 0.000 0.541 11 S N 2.941 118.248 115.700 -0.655 0.000 2.338 11 S HA 0.003 4.472 4.470 -0.001 0.000 0.218 11 S C 1.471 175.736 174.600 -0.559 0.000 1.032 11 S CA 0.826 58.721 58.200 -0.507 0.000 0.999 11 S CB -0.836 62.157 63.200 -0.346 0.000 0.905 11 S HN 0.825 nan 8.310 nan 0.000 0.439 12 G N 1.374 109.606 108.800 -0.946 0.000 4.198 12 G HA2 0.462 4.421 3.960 -0.001 0.000 0.282 12 G HA3 0.462 4.421 3.960 -0.001 0.000 0.282 12 G C -0.550 174.206 174.900 -0.239 0.000 1.262 12 G CA -0.667 44.175 45.100 -0.430 0.000 1.473 12 G HN 0.298 nan 8.290 nan 0.000 0.624 13 F N 1.749 121.549 119.950 -0.250 0.000 2.456 13 F HA 0.419 4.946 4.527 -0.001 0.000 0.358 13 F C -0.316 175.539 175.800 0.092 0.000 1.095 13 F CA -1.105 56.974 58.000 0.132 0.000 1.216 13 F CB 1.416 40.516 39.000 0.166 0.000 1.125 13 F HN 0.158 nan 8.300 nan 0.000 0.549 14 D N 4.581 124.613 120.400 -0.614 0.000 2.346 14 D HA 0.215 4.854 4.640 -0.001 0.000 0.255 14 D C 1.035 176.812 176.300 -0.872 0.000 1.276 14 D CA 0.029 53.682 54.000 -0.578 0.000 0.941 14 D CB 1.303 41.975 40.800 -0.214 0.000 1.199 14 D HN 0.767 nan 8.370 nan 0.000 0.537 15 G N 2.875 110.985 108.800 -1.151 0.000 2.505 15 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.220 15 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.220 15 G C 1.523 176.301 174.900 -0.204 0.000 1.145 15 G CA 0.681 45.415 45.100 -0.609 0.000 0.761 15 G HN 0.442 nan 8.290 nan 0.000 0.571 16 R N 0.237 120.636 120.500 -0.169 0.000 2.062 16 R HA 0.066 4.406 4.340 -0.001 0.000 0.231 16 R C 3.089 179.369 176.300 -0.034 0.000 1.136 16 R CA 1.328 57.383 56.100 -0.074 0.000 0.948 16 R CB -0.419 29.832 30.300 -0.082 0.000 0.845 16 R HN 0.313 nan 8.270 nan 0.000 0.430 17 A N 1.450 124.229 122.820 -0.069 0.000 1.884 17 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 17 A C 1.633 179.232 177.584 0.024 0.000 1.197 17 A CA 2.236 54.262 52.037 -0.018 0.000 0.637 17 A CB -0.730 18.252 19.000 -0.029 0.000 0.827 17 A HN 0.373 nan 8.150 nan 0.000 0.450 18 D N -0.097 120.305 120.400 0.003 0.000 2.144 18 D HA -0.016 4.623 4.640 -0.001 0.000 0.200 18 D C 2.164 178.548 176.300 0.139 0.000 0.978 18 D CA 1.402 55.444 54.000 0.069 0.000 0.833 18 D CB -0.519 40.340 40.800 0.099 0.000 0.961 18 D HN 0.470 nan 8.370 nan 0.000 0.470 19 A N 1.175 124.103 122.820 0.180 0.000 1.933 19 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 19 A C 2.048 179.892 177.584 0.433 0.000 1.175 19 A CA 1.315 53.574 52.037 0.370 0.000 0.628 19 A CB -0.472 18.764 19.000 0.393 0.000 0.814 19 A HN 0.204 nan 8.150 nan 0.000 0.444 20 E N -0.341 120.038 120.200 0.298 0.000 2.150 20 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 20 E C 1.877 178.565 176.600 0.145 0.000 0.985 20 E CA 1.093 57.655 56.400 0.271 0.000 0.814 20 E CB -0.218 29.600 29.700 0.196 0.000 0.752 20 E HN 0.425 nan 8.360 nan 0.000 0.466 21 V N 1.425 121.414 119.914 0.125 0.000 2.427 21 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 21 V C 2.202 178.347 176.094 0.084 0.000 1.051 21 V CA 1.378 63.726 62.300 0.081 0.000 1.048 21 V CB -0.376 31.487 31.823 0.065 0.000 0.666 21 V HN 0.259 nan 8.190 nan 0.000 0.456 22 L N -0.976 120.326 121.223 0.132 0.000 2.109 22 L HA -0.073 4.266 4.340 -0.001 0.000 0.207 22 L C 2.795 179.755 176.870 0.149 0.000 1.086 22 L CA 1.097 56.008 54.840 0.118 0.000 0.760 22 L CB -0.619 41.495 42.059 0.091 0.000 0.910 22 L HN 0.184 nan 8.230 nan 0.000 0.437 23 R N 0.816 121.423 120.500 0.179 0.000 2.070 23 R HA -0.134 4.206 4.340 -0.001 0.000 0.233 23 R C 2.270 178.513 176.300 -0.094 0.000 1.137 23 R CA 1.378 57.436 56.100 -0.070 0.000 0.945 23 R CB -0.211 29.710 30.300 -0.632 0.000 0.845 23 R HN 0.237 nan 8.270 nan 0.000 0.430 24 K N 0.377 120.742 120.400 -0.059 0.000 2.063 24 K HA -0.095 4.224 4.320 -0.001 0.000 0.208 24 K C 1.928 178.520 176.600 -0.014 0.000 1.048 24 K CA 1.461 57.724 56.287 -0.039 0.000 0.928 24 K CB -0.686 31.808 32.500 -0.010 0.000 0.713 24 K HN 0.208 nan 8.250 nan 0.000 0.442 25 A N 0.330 123.156 122.820 0.010 0.000 2.178 25 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 25 A C 1.962 179.557 177.584 0.018 0.000 1.157 25 A CA 1.270 53.318 52.037 0.019 0.000 0.689 25 A CB -0.300 18.719 19.000 0.032 0.000 0.787 25 A HN 0.278 nan 8.150 nan 0.000 0.465 26 M N -1.986 117.622 119.600 0.013 0.000 2.329 26 M HA 0.146 4.626 4.480 -0.001 0.000 0.281 26 M C 0.524 176.822 176.300 -0.004 0.000 1.088 26 M CA -0.009 55.300 55.300 0.016 0.000 1.108 26 M CB 0.537 33.160 32.600 0.039 0.000 1.657 26 M HN 0.007 nan 8.290 nan 0.000 0.579 27 K N 2.347 122.728 120.400 -0.032 0.000 2.451 27 K HA 0.322 4.641 4.320 -0.001 0.000 0.280 27 K C 0.266 176.848 176.600 -0.030 0.000 1.020 27 K CA 1.296 57.553 56.287 -0.050 0.000 1.008 27 K CB 0.136 32.581 32.500 -0.092 0.000 0.917 27 K HN 0.406 nan 8.250 nan 0.000 0.478 28 G N 2.417 111.203 108.800 -0.024 0.000 2.428 28 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.202 28 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.202 28 G C -1.473 173.421 174.900 -0.008 0.000 1.247 28 G CA -0.799 44.292 45.100 -0.016 0.000 1.020 28 G HN 0.476 nan 8.290 nan 0.000 0.529 29 L N 2.356 123.576 121.223 -0.006 0.000 2.305 29 L HA 0.620 4.959 4.340 -0.001 0.000 0.281 29 L C 1.498 178.367 176.870 -0.002 0.000 1.085 29 L CA 1.855 56.693 54.840 -0.003 0.000 0.813 29 L CB 0.090 42.146 42.059 -0.004 0.000 1.157 29 L HN 2.642 nan 8.230 nan 0.000 0.436 30 G N 3.859 112.660 108.800 0.001 0.000 2.796 30 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.226 30 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.226 30 G C -0.432 174.473 174.900 0.008 0.000 1.381 30 G CA -0.284 44.818 45.100 0.004 0.000 0.867 30 G HN 0.755 nan 8.290 nan 0.000 0.552 31 T N -0.603 113.958 114.554 0.012 0.000 2.900 31 T HA 0.550 4.899 4.350 -0.001 0.000 0.295 31 T C -0.924 173.786 174.700 0.016 0.000 1.044 31 T CA -0.255 61.858 62.100 0.022 0.000 0.995 31 T CB 2.183 71.077 68.868 0.043 0.000 1.072 31 T HN 0.702 nan 8.240 nan 0.000 0.473 32 D N 1.062 121.475 120.400 0.022 0.000 2.557 32 D HA 0.277 4.916 4.640 -0.001 0.000 0.236 32 D C 0.904 177.225 176.300 0.034 0.000 1.154 32 D CA -0.456 53.552 54.000 0.014 0.000 0.985 32 D CB 0.474 41.282 40.800 0.014 0.000 1.010 32 D HN 0.460 nan 8.370 nan 0.000 0.516 33 E N 0.508 120.724 120.200 0.026 0.000 2.160 33 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 33 E C 1.072 177.697 176.600 0.042 0.000 0.991 33 E CA 1.092 57.532 56.400 0.066 0.000 0.810 33 E CB 0.158 29.777 29.700 -0.135 0.000 0.742 33 E HN 0.462 nan 8.360 nan 0.000 0.466 34 D N -0.848 119.538 120.400 -0.023 0.000 2.117 34 D HA -0.100 4.539 4.640 -0.001 0.000 0.197 34 D C 1.838 178.152 176.300 0.024 0.000 0.987 34 D CA 1.122 55.111 54.000 -0.018 0.000 0.829 34 D CB -0.030 40.749 40.800 -0.034 0.000 0.961 34 D HN -0.013 nan 8.370 nan 0.000 0.460 35 S N -1.006 114.711 115.700 0.030 0.000 2.406 35 S HA -0.094 4.375 4.470 -0.001 0.000 0.228 35 S C 2.045 176.672 174.600 0.044 0.000 1.020 35 S CA 0.379 58.597 58.200 0.029 0.000 0.965 35 S CB -0.105 63.110 63.200 0.025 0.000 0.798 35 S HN 0.126 nan 8.310 nan 0.000 0.488 36 I N 2.327 122.943 120.570 0.076 0.000 2.072 36 I HA -0.151 4.018 4.170 -0.001 0.000 0.235 36 I C 2.444 178.618 176.117 0.095 0.000 1.058 36 I CA 1.364 62.712 61.300 0.080 0.000 1.320 36 I CB -1.845 36.228 38.000 0.122 0.000 1.047 36 I HN 0.625 nan 8.210 nan 0.000 0.397 37 L N 0.900 122.253 121.223 0.216 0.000 2.089 37 L HA -0.208 4.132 4.340 -0.001 0.000 0.213 37 L C 1.971 178.889 176.870 0.080 0.000 1.079 37 L CA 2.270 57.237 54.840 0.213 0.000 0.758 37 L CB -1.624 40.659 42.059 0.372 0.000 0.891 37 L HN 0.275 nan 8.230 nan 0.000 0.433 38 N N -0.068 118.661 118.700 0.048 0.000 2.309 38 N HA -0.112 4.627 4.740 -0.001 0.000 0.182 38 N C 1.890 177.383 175.510 -0.028 0.000 1.018 38 N CA 1.662 54.714 53.050 0.003 0.000 0.876 38 N CB -0.109 38.376 38.487 -0.003 0.000 0.972 38 N HN 0.523 nan 8.380 nan 0.000 0.434 39 L N 0.596 121.807 121.223 -0.020 0.000 2.049 39 L HA 0.039 4.378 4.340 -0.001 0.000 0.203 39 L C 2.038 178.872 176.870 -0.061 0.000 1.074 39 L CA 0.636 55.447 54.840 -0.048 0.000 0.749 39 L CB -0.135 41.915 42.059 -0.015 0.000 0.907 39 L HN 0.040 nan 8.230 nan 0.000 0.439 40 L N -0.475 120.723 121.223 -0.041 0.000 2.201 40 L HA -0.131 4.208 4.340 -0.001 0.000 0.212 40 L C 1.999 178.827 176.870 -0.070 0.000 1.105 40 L CA 1.493 56.298 54.840 -0.059 0.000 0.775 40 L CB -0.827 41.187 42.059 -0.074 0.000 0.913 40 L HN 0.455 nan 8.230 nan 0.000 0.440 41 T N -3.750 110.770 114.554 -0.056 0.000 3.278 41 T HA 0.373 4.723 4.350 -0.001 0.000 0.251 41 T C 0.870 175.530 174.700 -0.067 0.000 1.039 41 T CA 0.377 62.442 62.100 -0.057 0.000 0.935 41 T CB 0.397 69.243 68.868 -0.037 0.000 1.034 41 T HN 0.244 nan 8.240 nan 0.000 0.575 42 A N 0.838 123.599 122.820 -0.098 0.000 2.585 42 A HA 0.471 4.790 4.320 -0.001 0.000 0.266 42 A C 0.586 178.076 177.584 -0.157 0.000 1.178 42 A CA -0.633 51.322 52.037 -0.138 0.000 0.966 42 A CB 0.492 19.359 19.000 -0.223 0.000 1.170 42 A HN 0.280 nan 8.150 nan 0.000 0.558 43 R N 0.648 121.077 120.500 -0.119 0.000 2.740 43 R HA 0.502 4.841 4.340 -0.001 0.000 0.282 43 R C 0.065 176.298 176.300 -0.112 0.000 0.969 43 R CA -0.023 56.006 56.100 -0.118 0.000 0.918 43 R CB 1.569 31.795 30.300 -0.124 0.000 1.175 43 R HN 0.387 nan 8.270 nan 0.000 0.464 44 S N 0.374 115.997 115.700 -0.128 0.000 2.606 44 S HA -0.002 4.467 4.470 -0.001 0.000 0.257 44 S C 1.049 175.576 174.600 -0.122 0.000 1.327 44 S CA -0.420 57.715 58.200 -0.108 0.000 0.984 44 S CB 0.806 63.943 63.200 -0.106 0.000 0.941 44 S HN 0.707 nan 8.310 nan 0.000 0.576 45 N N 0.742 119.385 118.700 -0.096 0.000 2.244 45 N HA -0.131 4.608 4.740 -0.001 0.000 0.183 45 N C 1.816 177.271 175.510 -0.091 0.000 1.016 45 N CA 1.216 54.210 53.050 -0.093 0.000 0.866 45 N CB -0.615 37.826 38.487 -0.077 0.000 0.980 45 N HN 0.771 nan 8.380 nan 0.000 0.430 46 A N 1.031 123.795 122.820 -0.094 0.000 1.902 46 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 46 A C 2.160 179.670 177.584 -0.124 0.000 1.181 46 A CA 1.214 53.199 52.037 -0.087 0.000 0.623 46 A CB -0.565 18.385 19.000 -0.083 0.000 0.818 46 A HN 0.456 nan 8.150 nan 0.000 0.443 47 Q N -0.688 118.965 119.800 -0.245 0.000 2.119 47 Q HA -0.113 4.226 4.340 -0.001 0.000 0.201 47 Q C 2.232 178.147 176.000 -0.140 0.000 0.972 47 Q CA 1.194 56.731 55.803 -0.443 0.000 0.847 47 Q CB -0.167 28.003 28.738 -0.947 0.000 0.903 47 Q HN 0.627 nan 8.270 nan 0.000 0.433 48 R N 0.410 120.849 120.500 -0.101 0.000 2.152 48 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 48 R C 2.081 178.377 176.300 -0.006 0.000 1.117 48 R CA 0.913 56.992 56.100 -0.036 0.000 0.981 48 R CB -0.089 30.166 30.300 -0.075 0.000 0.870 48 R HN 0.292 nan 8.270 nan 0.000 0.451 49 Q N 0.849 120.641 119.800 -0.013 0.000 2.123 49 Q HA -0.101 4.238 4.340 -0.001 0.000 0.199 49 Q C 1.982 178.014 176.000 0.053 0.000 0.966 49 Q CA 1.324 57.130 55.803 0.004 0.000 0.845 49 Q CB -0.118 28.615 28.738 -0.008 0.000 0.907 49 Q HN 0.510 nan 8.270 nan 0.000 0.439 50 Q N 0.094 119.953 119.800 0.098 0.000 2.046 50 Q HA -0.074 4.265 4.340 -0.001 0.000 0.200 50 Q C 2.348 178.469 176.000 0.201 0.000 0.975 50 Q CA 1.411 57.317 55.803 0.171 0.000 0.836 50 Q CB -0.126 28.789 28.738 0.295 0.000 0.896 50 Q HN 0.216 nan 8.270 nan 0.000 0.428 51 I N 0.745 121.472 120.570 0.262 0.000 2.208 51 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 51 I C 2.473 178.682 176.117 0.154 0.000 1.097 51 I CA 1.220 62.654 61.300 0.224 0.000 1.363 51 I CB -1.467 36.669 38.000 0.227 0.000 1.051 51 I HN 0.417 nan 8.210 nan 0.000 0.413 52 A N -1.167 121.705 122.820 0.086 0.000 2.070 52 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 52 A C 2.307 179.963 177.584 0.119 0.000 1.159 52 A CA 1.555 53.622 52.037 0.050 0.000 0.656 52 A CB -0.490 18.503 19.000 -0.012 0.000 0.800 52 A HN 0.577 nan 8.150 nan 0.000 0.453 53 E N -0.147 120.117 120.200 0.106 0.000 2.033 53 E HA -0.130 4.219 4.350 -0.001 0.000 0.189 53 E C 1.800 178.455 176.600 0.091 0.000 0.979 53 E CA 0.865 57.318 56.400 0.088 0.000 0.802 53 E CB -0.120 29.621 29.700 0.069 0.000 0.763 53 E HN 0.553 nan 8.360 nan 0.000 0.449 54 E N 0.240 120.497 120.200 0.095 0.000 2.118 54 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 54 E C 1.940 178.555 176.600 0.026 0.000 0.992 54 E CA 0.578 57.001 56.400 0.039 0.000 0.804 54 E CB -0.510 29.213 29.700 0.037 0.000 0.741 54 E HN 0.253 nan 8.360 nan 0.000 0.458 55 F N 1.822 121.772 119.950 -0.001 0.000 2.102 55 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 55 F C 2.458 178.276 175.800 0.029 0.000 1.105 55 F CA 1.694 59.748 58.000 0.091 0.000 1.239 55 F CB 0.075 39.188 39.000 0.189 0.000 0.991 55 F HN -0.112 nan 8.300 nan 0.000 0.474 56 K N -0.630 119.924 120.400 0.256 0.000 2.057 56 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 56 K C 2.251 178.833 176.600 -0.029 0.000 1.050 56 K CA 1.714 58.080 56.287 0.132 0.000 0.935 56 K CB -0.398 32.178 32.500 0.126 0.000 0.715 56 K HN 0.426 nan 8.250 nan 0.000 0.439 57 T N -0.441 114.075 114.554 -0.063 0.000 2.904 57 T HA -0.065 4.285 4.350 -0.001 0.000 0.267 57 T C 1.893 176.442 174.700 -0.252 0.000 1.059 57 T CA 0.792 62.822 62.100 -0.116 0.000 1.137 57 T CB -0.101 68.719 68.868 -0.080 0.000 0.879 57 T HN 0.134 nan 8.240 nan 0.000 0.467 58 L N -1.151 119.791 121.223 -0.469 0.000 2.068 58 L HA 0.200 4.539 4.340 -0.001 0.000 0.204 58 L C 1.774 178.055 176.870 -0.981 0.000 1.076 58 L CA 1.210 55.539 54.840 -0.851 0.000 0.753 58 L CB -0.186 41.025 42.059 -1.414 0.000 0.910 58 L HN 0.292 nan 8.230 nan 0.000 0.439 59 F N -1.055 118.743 119.950 -0.253 0.000 2.682 59 F HA 0.371 4.897 4.527 -0.001 0.000 0.308 59 F C 1.581 177.275 175.800 -0.177 0.000 1.093 59 F CA 0.044 57.880 58.000 -0.274 0.000 1.244 59 F CB -0.375 38.319 39.000 -0.511 0.000 1.052 59 F HN 0.063 nan 8.300 nan 0.000 0.573 60 G N 1.571 110.345 108.800 -0.043 0.000 2.258 60 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.274 60 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.274 60 G C 0.279 175.224 174.900 0.076 0.000 1.021 60 G CA 0.159 45.269 45.100 0.017 0.000 0.798 60 G HN 0.423 nan 8.290 nan 0.000 0.507 61 R N -0.553 120.028 120.500 0.135 0.000 2.892 61 R HA 0.545 4.884 4.340 -0.001 0.000 0.265 61 R C -1.141 175.389 176.300 0.385 0.000 1.025 61 R CA -1.038 55.199 56.100 0.228 0.000 0.982 61 R CB 1.349 31.796 30.300 0.245 0.000 1.185 61 R HN 0.145 nan 8.270 nan 0.000 0.484 62 D N 1.982 122.559 120.400 0.295 0.000 2.359 62 D HA 0.027 4.667 4.640 -0.001 0.000 0.230 62 D C 0.790 177.149 176.300 0.099 0.000 1.118 62 D CA -0.298 53.819 54.000 0.195 0.000 0.844 62 D CB 1.450 42.304 40.800 0.090 0.000 1.059 62 D HN 0.259 nan 8.370 nan 0.000 0.493 63 L N 5.373 126.533 121.223 -0.105 0.000 1.990 63 L HA -0.230 4.109 4.340 -0.001 0.000 0.213 63 L C 2.068 178.772 176.870 -0.276 0.000 1.072 63 L CA 1.889 56.403 54.840 -0.543 0.000 0.755 63 L CB -0.701 40.953 42.059 -0.675 0.000 0.889 63 L HN 0.390 nan 8.230 nan 0.000 0.432 64 V N -0.050 119.762 119.914 -0.169 0.000 2.332 64 V HA -0.323 3.797 4.120 -0.001 0.000 0.248 64 V C 2.304 178.348 176.094 -0.084 0.000 1.055 64 V CA 2.194 64.418 62.300 -0.127 0.000 1.038 64 V CB -0.951 30.811 31.823 -0.101 0.000 0.651 64 V HN 0.528 nan 8.190 nan 0.000 0.450 65 N N -0.253 118.422 118.700 -0.043 0.000 2.309 65 N HA -0.133 4.606 4.740 -0.001 0.000 0.182 65 N C 1.488 176.995 175.510 -0.005 0.000 1.018 65 N CA 1.038 54.081 53.050 -0.012 0.000 0.876 65 N CB -0.154 38.343 38.487 0.017 0.000 0.972 65 N HN 0.434 nan 8.380 nan 0.000 0.434 66 D N -0.133 120.263 120.400 -0.007 0.000 2.123 66 D HA -0.036 4.603 4.640 -0.001 0.000 0.200 66 D C 1.876 178.163 176.300 -0.022 0.000 0.976 66 D CA 0.834 54.843 54.000 0.014 0.000 0.831 66 D CB -0.031 40.809 40.800 0.067 0.000 0.974 66 D HN 0.287 nan 8.370 nan 0.000 0.469 67 M N 0.213 119.770 119.600 -0.073 0.000 2.117 67 M HA -0.154 4.325 4.480 -0.001 0.000 0.262 67 M C 2.087 178.353 176.300 -0.056 0.000 1.065 67 M CA 1.245 56.498 55.300 -0.079 0.000 1.114 67 M CB -0.290 32.228 32.600 -0.136 0.000 1.361 67 M HN -0.139 nan 8.290 nan 0.000 0.408 68 K N 0.004 120.371 120.400 -0.055 0.000 2.160 68 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 68 K C 2.107 178.699 176.600 -0.014 0.000 1.047 68 K CA 1.462 57.727 56.287 -0.037 0.000 0.930 68 K CB -0.074 32.410 32.500 -0.027 0.000 0.720 68 K HN 0.175 nan 8.250 nan 0.000 0.450 69 S N 0.299 115.995 115.700 -0.006 0.000 2.362 69 S HA -0.063 4.406 4.470 -0.001 0.000 0.221 69 S C 1.587 176.194 174.600 0.011 0.000 1.032 69 S CA 0.869 59.073 58.200 0.006 0.000 0.973 69 S CB -0.001 63.206 63.200 0.012 0.000 0.849 69 S HN 0.271 nan 8.310 nan 0.000 0.465 70 E N 1.102 121.310 120.200 0.013 0.000 2.016 70 E HA 0.042 4.391 4.350 -0.001 0.000 0.190 70 E C 0.739 177.367 176.600 0.047 0.000 0.985 70 E CA 0.502 56.918 56.400 0.028 0.000 0.802 70 E CB -0.394 29.324 29.700 0.031 0.000 0.762 70 E HN 0.432 nan 8.360 nan 0.000 0.448 71 L N 0.268 121.522 121.223 0.052 0.000 2.439 71 L HA 0.486 4.825 4.340 -0.001 0.000 0.261 71 L C 0.303 177.208 176.870 0.059 0.000 1.153 71 L CA -0.564 54.335 54.840 0.099 0.000 0.808 71 L CB 0.829 42.945 42.059 0.096 0.000 1.126 71 L HN -0.032 nan 8.230 nan 0.000 0.460 72 A N 0.064 122.935 122.820 0.085 0.000 2.583 72 A HA 0.867 5.187 4.320 -0.001 0.000 0.289 72 A C -0.011 177.594 177.584 0.035 0.000 1.151 72 A CA -0.065 51.994 52.037 0.037 0.000 0.695 72 A CB 0.916 19.929 19.000 0.023 0.000 1.290 72 A HN 1.135 nan 8.150 nan 0.000 0.419 73 G N 0.187 108.979 108.800 -0.013 0.000 2.569 73 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.259 73 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.259 73 G C 0.542 175.373 174.900 -0.115 0.000 1.263 73 G CA 0.732 45.798 45.100 -0.057 0.000 0.928 73 G HN 1.037 nan 8.290 nan 0.000 0.572 74 K N -0.681 119.569 120.400 -0.250 0.000 2.155 74 K HA 0.145 4.464 4.320 -0.001 0.000 0.203 74 K C 2.272 178.697 176.600 -0.292 0.000 1.052 74 K CA 1.599 57.584 56.287 -0.504 0.000 0.948 74 K CB -0.120 31.592 32.500 -1.314 0.000 0.728 74 K HN 0.336 nan 8.250 nan 0.000 0.448 75 F N 2.670 122.485 119.950 -0.224 0.000 2.102 75 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 75 F C 2.274 178.059 175.800 -0.025 0.000 1.105 75 F CA 1.512 59.508 58.000 -0.007 0.000 1.239 75 F CB -0.213 38.800 39.000 0.021 0.000 0.991 75 F HN 0.062 nan 8.300 nan 0.000 0.474 76 E N 0.531 120.690 120.200 -0.069 0.000 2.023 76 E HA -0.284 4.065 4.350 -0.001 0.000 0.196 76 E C 2.255 178.744 176.600 -0.185 0.000 1.003 76 E CA 1.757 58.052 56.400 -0.175 0.000 0.809 76 E CB -0.201 29.460 29.700 -0.066 0.000 0.755 76 E HN 0.422 nan 8.360 nan 0.000 0.449 77 K N 0.209 120.538 120.400 -0.118 0.000 2.113 77 K HA -0.201 4.119 4.320 -0.001 0.000 0.208 77 K C 2.264 178.822 176.600 -0.070 0.000 1.047 77 K CA 1.288 57.526 56.287 -0.081 0.000 0.928 77 K CB -0.233 32.222 32.500 -0.076 0.000 0.716 77 K HN 0.147 nan 8.250 nan 0.000 0.446 78 L N 0.675 121.854 121.223 -0.074 0.000 2.072 78 L HA -0.119 4.220 4.340 -0.001 0.000 0.205 78 L C 2.185 178.953 176.870 -0.170 0.000 1.079 78 L CA 1.311 56.133 54.840 -0.031 0.000 0.752 78 L CB -0.227 41.913 42.059 0.136 0.000 0.906 78 L HN -0.064 nan 8.230 nan 0.000 0.436 79 I N -1.565 118.802 120.570 -0.339 0.000 2.315 79 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 79 I C 2.544 178.508 176.117 -0.254 0.000 1.117 79 I CA 1.070 62.153 61.300 -0.361 0.000 1.404 79 I CB -0.658 37.003 38.000 -0.565 0.000 1.071 79 I HN 0.290 nan 8.210 nan 0.000 0.419 80 V N 0.635 120.420 119.914 -0.214 0.000 2.407 80 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 80 V C 2.711 178.694 176.094 -0.186 0.000 1.055 80 V CA 1.991 64.188 62.300 -0.172 0.000 1.049 80 V CB -1.101 30.652 31.823 -0.118 0.000 0.662 80 V HN 0.590 nan 8.190 nan 0.000 0.455 81 A N -0.914 121.806 122.820 -0.167 0.000 2.014 81 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 81 A C 2.034 179.371 177.584 -0.412 0.000 1.163 81 A CA 1.069 52.955 52.037 -0.252 0.000 0.652 81 A CB -0.344 18.575 19.000 -0.136 0.000 0.808 81 A HN 0.397 nan 8.150 nan 0.000 0.449 82 L N -1.078 119.974 121.223 -0.285 0.000 2.217 82 L HA 0.032 4.371 4.340 -0.001 0.000 0.211 82 L C 2.148 178.885 176.870 -0.222 0.000 1.107 82 L CA 1.362 56.051 54.840 -0.252 0.000 0.783 82 L CB -0.761 41.182 42.059 -0.193 0.000 0.919 82 L HN 0.280 nan 8.230 nan 0.000 0.442 83 M N -1.022 118.449 119.600 -0.214 0.000 2.388 83 M HA -0.001 4.479 4.480 -0.001 0.000 0.265 83 M C 0.783 176.979 176.300 -0.174 0.000 1.088 83 M CA 0.423 55.617 55.300 -0.177 0.000 1.134 83 M CB -0.545 31.953 32.600 -0.170 0.000 1.384 83 M HN -0.050 nan 8.290 nan 0.000 0.447 84 K N 1.769 122.036 120.400 -0.221 0.000 2.511 84 K HA 0.056 4.375 4.320 -0.001 0.000 0.280 84 K C -2.300 174.231 176.600 -0.116 0.000 1.008 84 K CA -1.000 55.175 56.287 -0.185 0.000 1.050 84 K CB -0.255 32.130 32.500 -0.192 0.000 0.889 84 K HN 0.047 nan 8.250 nan 0.000 0.484 85 P HA 0.020 nan 4.420 nan 0.000 0.267 85 P C 0.446 177.758 177.300 0.020 0.000 1.200 85 P CA 0.112 63.196 63.100 -0.027 0.000 0.772 85 P CB 0.656 32.348 31.700 -0.013 0.000 0.855 86 S N 2.511 118.222 115.700 0.018 0.000 2.353 86 S HA -0.216 4.253 4.470 -0.001 0.000 0.222 86 S C 1.637 176.300 174.600 0.105 0.000 1.035 86 S CA 1.581 59.816 58.200 0.060 0.000 1.025 86 S CB -0.616 62.605 63.200 0.035 0.000 0.902 86 S HN 0.601 nan 8.310 nan 0.000 0.440 87 R N 0.436 120.982 120.500 0.077 0.000 2.341 87 R HA 0.050 4.389 4.340 -0.001 0.000 0.213 87 R C 1.359 177.727 176.300 0.112 0.000 1.082 87 R CA 0.946 57.097 56.100 0.085 0.000 1.017 87 R CB -0.216 30.119 30.300 0.058 0.000 0.860 87 R HN 0.278 nan 8.270 nan 0.000 0.473 88 L N -1.319 119.981 121.223 0.129 0.000 2.642 88 L HA 0.149 4.488 4.340 -0.001 0.000 0.233 88 L C 1.621 178.643 176.870 0.255 0.000 1.077 88 L CA 0.354 55.291 54.840 0.162 0.000 0.879 88 L CB -0.279 41.838 42.059 0.097 0.000 1.151 88 L HN 0.013 nan 8.230 nan 0.000 0.495 89 Y N 1.024 121.386 120.300 0.104 0.000 2.097 89 Y HA -0.286 4.263 4.550 -0.001 0.000 0.282 89 Y C 2.171 178.216 175.900 0.242 0.000 1.152 89 Y CA 2.021 60.214 58.100 0.155 0.000 1.136 89 Y CB -0.154 38.356 38.460 0.085 0.000 0.975 89 Y HN 0.238 nan 8.280 nan 0.000 0.498 90 D N -0.243 120.211 120.400 0.089 0.000 2.149 90 D HA -0.182 4.458 4.640 -0.001 0.000 0.198 90 D C 2.277 178.620 176.300 0.072 0.000 0.990 90 D CA 1.484 55.487 54.000 0.004 0.000 0.839 90 D CB -0.626 40.218 40.800 0.072 0.000 0.948 90 D HN 0.452 nan 8.370 nan 0.000 0.460 91 A N 0.078 123.016 122.820 0.197 0.000 1.933 91 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 91 A C 2.182 179.990 177.584 0.373 0.000 1.175 91 A CA 1.372 53.614 52.037 0.342 0.000 0.628 91 A CB -0.960 18.280 19.000 0.400 0.000 0.814 91 A HN 0.395 nan 8.150 nan 0.000 0.444 92 Y N 0.482 120.886 120.300 0.174 0.000 2.200 92 Y HA -0.125 4.425 4.550 -0.001 0.000 0.290 92 Y C 2.253 178.167 175.900 0.022 0.000 1.137 92 Y CA 1.928 60.122 58.100 0.157 0.000 1.163 92 Y CB -0.107 38.410 38.460 0.095 0.000 0.988 92 Y HN 0.279 nan 8.280 nan 0.000 0.518 93 E N 0.213 120.280 120.200 -0.222 0.000 2.077 93 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 93 E C 2.188 178.717 176.600 -0.119 0.000 0.989 93 E CA 0.926 57.144 56.400 -0.304 0.000 0.800 93 E CB -0.466 29.043 29.700 -0.319 0.000 0.746 93 E HN 0.390 nan 8.360 nan 0.000 0.452 94 L N 1.339 122.541 121.223 -0.035 0.000 1.970 94 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 94 L C 2.439 179.331 176.870 0.035 0.000 1.071 94 L CA 1.753 56.598 54.840 0.008 0.000 0.751 94 L CB -1.176 40.903 42.059 0.033 0.000 0.889 94 L HN 0.078 nan 8.230 nan 0.000 0.432 95 K N -1.236 119.220 120.400 0.093 0.000 2.160 95 K HA -0.223 4.096 4.320 -0.001 0.000 0.206 95 K C 1.962 178.442 176.600 -0.200 0.000 1.047 95 K CA 1.563 57.802 56.287 -0.081 0.000 0.930 95 K CB -0.147 31.952 32.500 -0.668 0.000 0.720 95 K HN 0.399 nan 8.250 nan 0.000 0.450 96 H N -1.319 117.589 119.070 -0.271 0.000 2.535 96 H HA 0.264 4.819 4.556 -0.001 0.000 0.273 96 H C 1.451 176.703 175.328 -0.126 0.000 0.983 96 H CA 0.895 56.797 56.048 -0.243 0.000 1.238 96 H CB 0.313 29.840 29.762 -0.392 0.000 1.412 96 H HN 0.351 nan 8.280 nan 0.000 0.562 97 A N -0.049 122.770 122.820 -0.002 0.000 1.975 97 A HA 0.065 4.384 4.320 -0.001 0.000 0.215 97 A C 2.018 179.594 177.584 -0.013 0.000 1.170 97 A CA 0.517 52.560 52.037 0.009 0.000 0.656 97 A CB -0.215 18.789 19.000 0.006 0.000 0.821 97 A HN 0.286 nan 8.150 nan 0.000 0.449 98 L N -0.707 120.495 121.223 -0.035 0.000 2.071 98 L HA 0.036 4.375 4.340 -0.001 0.000 0.201 98 L C 0.802 177.640 176.870 -0.054 0.000 1.076 98 L CA 0.364 55.182 54.840 -0.036 0.000 0.755 98 L CB -0.402 41.640 42.059 -0.029 0.000 0.915 98 L HN 0.054 nan 8.230 nan 0.000 0.445 99 K N 1.022 121.363 120.400 -0.098 0.000 2.508 99 K HA 0.208 4.528 4.320 -0.001 0.000 0.273 99 K C 0.477 177.023 176.600 -0.091 0.000 0.964 99 K CA 1.126 57.342 56.287 -0.119 0.000 0.948 99 K CB -0.418 31.953 32.500 -0.215 0.000 0.917 99 K HN 0.411 nan 8.250 nan 0.000 0.512 100 G N -0.073 108.681 108.800 -0.076 0.000 2.610 100 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.304 100 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.304 100 G C 0.465 175.344 174.900 -0.035 0.000 1.309 100 G CA 0.240 45.307 45.100 -0.054 0.000 0.906 100 G HN 0.598 nan 8.290 nan 0.000 0.521 101 A N -0.580 122.224 122.820 -0.026 0.000 2.123 101 A HA 0.620 4.939 4.320 -0.001 0.000 0.214 101 A C 1.534 179.109 177.584 -0.014 0.000 1.152 101 A CA 2.199 54.225 52.037 -0.018 0.000 0.728 101 A CB -0.337 18.654 19.000 -0.015 0.000 0.814 101 A HN 2.325 nan 8.150 nan 0.000 0.464 102 G N -1.743 107.048 108.800 -0.014 0.000 2.498 102 G HA2 0.531 4.491 3.960 -0.001 0.000 0.312 102 G HA3 0.531 4.491 3.960 -0.001 0.000 0.312 102 G C -0.848 174.049 174.900 -0.006 0.000 1.230 102 G CA -0.237 44.858 45.100 -0.007 0.000 0.968 102 G HN 0.033 nan 8.290 nan 0.000 0.481 103 T N 0.101 114.658 114.554 0.005 0.000 2.887 103 T HA 0.402 4.751 4.350 -0.001 0.000 0.288 103 T C -1.083 173.630 174.700 0.023 0.000 1.021 103 T CA -0.423 61.685 62.100 0.013 0.000 1.000 103 T CB 2.032 70.916 68.868 0.027 0.000 1.034 103 T HN 0.400 nan 8.240 nan 0.000 0.467 104 D N 1.305 121.723 120.400 0.029 0.000 2.622 104 D HA 0.252 4.891 4.640 -0.001 0.000 0.262 104 D C 1.035 177.361 176.300 0.043 0.000 1.189 104 D CA -0.397 53.623 54.000 0.033 0.000 0.985 104 D CB 0.412 41.238 40.800 0.043 0.000 0.994 104 D HN 0.490 nan 8.370 nan 0.000 0.513 105 E N 1.037 121.273 120.200 0.059 0.000 2.169 105 E HA -0.266 4.083 4.350 -0.001 0.000 0.202 105 E C 1.768 178.429 176.600 0.101 0.000 1.016 105 E CA 1.124 57.598 56.400 0.122 0.000 0.817 105 E CB 0.155 29.887 29.700 0.053 0.000 0.736 105 E HN 0.342 nan 8.360 nan 0.000 0.462 106 K N 0.728 121.152 120.400 0.040 0.000 2.160 106 K HA -0.190 4.129 4.320 -0.001 0.000 0.206 106 K C 1.785 178.407 176.600 0.037 0.000 1.047 106 K CA 1.528 57.836 56.287 0.034 0.000 0.930 106 K CB 0.027 32.531 32.500 0.007 0.000 0.720 106 K HN 0.086 nan 8.250 nan 0.000 0.450 107 V N 1.706 121.629 119.914 0.014 0.000 2.407 107 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 107 V C 2.455 178.560 176.094 0.018 0.000 1.041 107 V CA 1.166 63.457 62.300 -0.016 0.000 1.040 107 V CB -0.388 31.404 31.823 -0.053 0.000 0.671 107 V HN 0.243 nan 8.190 nan 0.000 0.455 108 L N 0.011 121.259 121.223 0.042 0.000 1.970 108 L HA -0.212 4.127 4.340 -0.001 0.000 0.212 108 L C 2.720 179.625 176.870 0.059 0.000 1.071 108 L CA 2.252 57.113 54.840 0.034 0.000 0.751 108 L CB -1.340 40.752 42.059 0.054 0.000 0.889 108 L HN 0.320 nan 8.230 nan 0.000 0.432 109 T N -0.857 113.780 114.554 0.138 0.000 2.635 109 T HA -0.292 4.058 4.350 -0.001 0.000 0.267 109 T C 1.796 176.578 174.700 0.136 0.000 1.040 109 T CA 1.897 64.092 62.100 0.159 0.000 1.156 109 T CB -0.275 68.714 68.868 0.202 0.000 0.863 109 T HN 0.402 nan 8.240 nan 0.000 0.430 110 E N 0.122 120.413 120.200 0.152 0.000 2.085 110 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 110 E C 2.303 179.008 176.600 0.174 0.000 0.994 110 E CA 1.324 57.850 56.400 0.211 0.000 0.801 110 E CB -0.119 29.652 29.700 0.119 0.000 0.743 110 E HN 0.362 nan 8.360 nan 0.000 0.453 111 I N 0.253 120.877 120.570 0.090 0.000 2.277 111 I HA -0.170 3.999 4.170 -0.001 0.000 0.243 111 I C 2.637 178.789 176.117 0.059 0.000 1.094 111 I CA 0.637 61.976 61.300 0.066 0.000 1.393 111 I CB -0.740 37.273 38.000 0.021 0.000 1.078 111 I HN 0.252 nan 8.210 nan 0.000 0.417 112 I N 0.751 121.340 120.570 0.031 0.000 2.361 112 I HA -0.127 4.042 4.170 -0.001 0.000 0.251 112 I C 2.784 178.911 176.117 0.016 0.000 1.133 112 I CA 1.100 62.403 61.300 0.005 0.000 1.413 112 I CB -2.076 35.902 38.000 -0.036 0.000 1.073 112 I HN 0.521 nan 8.210 nan 0.000 0.424 113 A N 0.696 123.535 122.820 0.033 0.000 1.970 113 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 113 A C 2.416 180.017 177.584 0.027 0.000 1.170 113 A CA 1.551 53.589 52.037 0.003 0.000 0.645 113 A CB -0.581 18.384 19.000 -0.059 0.000 0.816 113 A HN 0.627 nan 8.150 nan 0.000 0.447 114 S N -0.858 114.910 115.700 0.115 0.000 2.478 114 S HA 0.177 4.646 4.470 -0.001 0.000 0.222 114 S C 0.856 175.527 174.600 0.117 0.000 1.008 114 S CA -0.194 58.107 58.200 0.169 0.000 0.928 114 S CB -0.030 63.346 63.200 0.294 0.000 0.781 114 S HN 0.316 nan 8.310 nan 0.000 0.518 115 R N 3.597 124.150 120.500 0.088 0.000 2.490 115 R HA 0.397 4.736 4.340 -0.001 0.000 0.280 115 R C 0.724 177.056 176.300 0.054 0.000 1.077 115 R CA -0.252 55.890 56.100 0.071 0.000 1.065 115 R CB 0.138 30.474 30.300 0.059 0.000 1.003 115 R HN 0.497 nan 8.270 nan 0.000 0.470 116 T N 0.154 114.739 114.554 0.052 0.000 2.766 116 T HA 0.182 4.532 4.350 -0.001 0.000 0.295 116 T C -1.634 173.084 174.700 0.031 0.000 1.024 116 T CA -1.405 60.719 62.100 0.041 0.000 1.018 116 T CB 0.703 69.596 68.868 0.042 0.000 1.002 116 T HN 0.268 nan 8.240 nan 0.000 0.532 117 P HA -0.080 nan 4.420 nan 0.000 0.215 117 P C 1.389 178.701 177.300 0.020 0.000 1.157 117 P CA 1.089 64.199 63.100 0.017 0.000 0.868 117 P CB 0.001 31.708 31.700 0.012 0.000 0.788 118 E N 0.037 120.251 120.200 0.024 0.000 2.070 118 E HA -0.216 4.134 4.350 -0.001 0.000 0.197 118 E C 1.931 178.550 176.600 0.033 0.000 1.004 118 E CA 1.463 57.878 56.400 0.026 0.000 0.805 118 E CB -0.920 28.797 29.700 0.028 0.000 0.744 118 E HN 0.451 nan 8.360 nan 0.000 0.451 119 E N -0.270 119.953 120.200 0.038 0.000 2.150 119 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 119 E C 1.722 178.347 176.600 0.043 0.000 0.985 119 E CA 0.337 56.764 56.400 0.046 0.000 0.814 119 E CB 0.026 29.759 29.700 0.054 0.000 0.752 119 E HN 0.111 nan 8.360 nan 0.000 0.466 120 L N 0.972 122.213 121.223 0.031 0.000 2.093 120 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 120 L C 2.232 179.114 176.870 0.020 0.000 1.085 120 L CA 1.487 56.339 54.840 0.019 0.000 0.755 120 L CB -0.852 41.210 42.059 0.006 0.000 0.904 120 L HN 0.141 nan 8.230 nan 0.000 0.435 121 R N -0.266 120.248 120.500 0.023 0.000 2.062 121 R HA -0.100 4.239 4.340 -0.001 0.000 0.231 121 R C 2.240 178.564 176.300 0.039 0.000 1.136 121 R CA 1.407 57.522 56.100 0.025 0.000 0.948 121 R CB -0.608 29.706 30.300 0.022 0.000 0.845 121 R HN 0.294 nan 8.270 nan 0.000 0.430 122 A N 1.394 124.240 122.820 0.044 0.000 1.865 122 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 122 A C 2.564 180.193 177.584 0.076 0.000 1.191 122 A CA 1.748 53.819 52.037 0.056 0.000 0.623 122 A CB -0.820 18.212 19.000 0.054 0.000 0.826 122 A HN 0.140 nan 8.150 nan 0.000 0.444 123 I N -0.042 120.573 120.570 0.076 0.000 2.264 123 I HA -0.242 3.927 4.170 -0.001 0.000 0.248 123 I C 2.510 178.699 176.117 0.120 0.000 1.111 123 I CA 1.939 63.300 61.300 0.102 0.000 1.382 123 I CB -1.289 36.757 38.000 0.076 0.000 1.060 123 I HN 0.486 nan 8.210 nan 0.000 0.418 124 K N -0.588 119.856 120.400 0.074 0.000 2.057 124 K HA -0.188 4.131 4.320 -0.001 0.000 0.206 124 K C 2.311 178.988 176.600 0.129 0.000 1.050 124 K CA 1.263 57.590 56.287 0.068 0.000 0.935 124 K CB -0.220 32.291 32.500 0.020 0.000 0.715 124 K HN 0.509 nan 8.250 nan 0.000 0.439 125 Q N 0.296 120.157 119.800 0.102 0.000 1.921 125 Q HA -0.182 4.157 4.340 -0.001 0.000 0.208 125 Q C 2.193 178.269 176.000 0.128 0.000 0.994 125 Q CA 1.749 57.610 55.803 0.097 0.000 0.857 125 Q CB -0.298 28.480 28.738 0.068 0.000 0.925 125 Q HN 0.314 nan 8.270 nan 0.000 0.421 126 A N 0.198 123.091 122.820 0.122 0.000 1.954 126 A HA -0.284 4.035 4.320 -0.001 0.000 0.222 126 A C 1.905 179.598 177.584 0.182 0.000 1.199 126 A CA 2.121 54.233 52.037 0.124 0.000 0.657 126 A CB -1.238 17.839 19.000 0.130 0.000 0.823 126 A HN 0.652 nan 8.150 nan 0.000 0.463 127 Y N -0.135 120.247 120.300 0.137 0.000 2.224 127 Y HA -0.149 4.400 4.550 -0.001 0.000 0.289 127 Y C 2.460 178.494 175.900 0.224 0.000 1.146 127 Y CA 2.154 60.396 58.100 0.237 0.000 1.182 127 Y CB -0.066 38.494 38.460 0.167 0.000 0.983 127 Y HN 0.457 nan 8.280 nan 0.000 0.524 128 E N 0.029 120.423 120.200 0.323 0.000 2.076 128 E HA -0.180 4.169 4.350 -0.001 0.000 0.190 128 E C 1.898 178.546 176.600 0.079 0.000 0.979 128 E CA 1.203 57.730 56.400 0.212 0.000 0.807 128 E CB 0.017 29.825 29.700 0.181 0.000 0.761 128 E HN 0.650 nan 8.360 nan 0.000 0.454 129 E N 0.227 120.457 120.200 0.049 0.000 2.150 129 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 129 E C 1.958 178.504 176.600 -0.090 0.000 0.985 129 E CA 0.627 57.022 56.400 -0.008 0.000 0.814 129 E CB 0.138 29.838 29.700 -0.000 0.000 0.752 129 E HN 0.149 nan 8.360 nan 0.000 0.466 130 E N -0.205 119.890 120.200 -0.175 0.000 2.086 130 E HA -0.063 4.286 4.350 -0.001 0.000 0.190 130 E C 1.176 177.384 176.600 -0.653 0.000 0.975 130 E CA 0.964 57.086 56.400 -0.464 0.000 0.813 130 E CB 0.171 29.455 29.700 -0.692 0.000 0.768 130 E HN 0.401 nan 8.360 nan 0.000 0.457 131 Y N -0.698 119.490 120.300 -0.187 0.000 2.481 131 Y HA 0.338 4.888 4.550 -0.001 0.000 0.247 131 Y C 1.115 176.940 175.900 -0.125 0.000 1.151 131 Y CA 0.136 58.115 58.100 -0.201 0.000 1.238 131 Y CB 0.816 39.041 38.460 -0.391 0.000 1.179 131 Y HN 0.016 nan 8.280 nan 0.000 0.524 132 G N 1.319 110.133 108.800 0.023 0.000 2.359 132 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.298 132 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.298 132 G C -0.131 174.818 174.900 0.081 0.000 1.030 132 G CA 0.725 45.852 45.100 0.045 0.000 1.149 132 G HN 0.282 nan 8.290 nan 0.000 0.512 133 S N -0.632 115.151 115.700 0.137 0.000 2.550 133 S HA 0.526 4.995 4.470 -0.001 0.000 0.270 133 S C -0.472 174.307 174.600 0.298 0.000 1.145 133 S CA -0.731 57.587 58.200 0.197 0.000 0.852 133 S CB 1.390 64.731 63.200 0.235 0.000 1.119 133 S HN 0.614 nan 8.310 nan 0.000 0.465 134 N N 2.451 121.273 118.700 0.204 0.000 2.434 134 N HA 0.139 4.878 4.740 -0.001 0.000 0.272 134 N C 0.910 176.453 175.510 0.056 0.000 1.040 134 N CA -0.399 52.734 53.050 0.138 0.000 0.956 134 N CB 1.157 39.679 38.487 0.059 0.000 1.108 134 N HN 0.560 nan 8.380 nan 0.000 0.481 135 L N 4.956 126.092 121.223 -0.146 0.000 2.012 135 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 135 L C 2.184 178.873 176.870 -0.302 0.000 1.073 135 L CA 1.921 56.404 54.840 -0.595 0.000 0.748 135 L CB -0.826 40.817 42.059 -0.692 0.000 0.891 135 L HN 0.756 nan 8.230 nan 0.000 0.431 136 E N -0.532 119.563 120.200 -0.175 0.000 2.023 136 E HA -0.296 4.053 4.350 -0.001 0.000 0.196 136 E C 1.798 178.341 176.600 -0.095 0.000 1.003 136 E CA 1.856 58.182 56.400 -0.124 0.000 0.809 136 E CB -0.153 29.498 29.700 -0.081 0.000 0.755 136 E HN 0.583 nan 8.360 nan 0.000 0.449 137 D N 0.501 120.866 120.400 -0.057 0.000 2.228 137 D HA -0.166 4.473 4.640 -0.001 0.000 0.203 137 D C 1.493 177.774 176.300 -0.032 0.000 0.988 137 D CA 1.132 55.113 54.000 -0.031 0.000 0.864 137 D CB -0.107 40.693 40.800 -0.000 0.000 0.928 137 D HN 0.226 nan 8.370 nan 0.000 0.469 138 D N -0.635 119.739 120.400 -0.044 0.000 2.103 138 D HA -0.065 4.575 4.640 -0.001 0.000 0.199 138 D C 2.244 178.506 176.300 -0.063 0.000 0.978 138 D CA 0.477 54.458 54.000 -0.031 0.000 0.829 138 D CB 0.018 40.812 40.800 -0.012 0.000 0.981 138 D HN 0.072 nan 8.370 nan 0.000 0.464 139 V N 1.113 120.962 119.914 -0.109 0.000 2.237 139 V HA -0.219 3.901 4.120 -0.001 0.000 0.245 139 V C 2.767 178.808 176.094 -0.089 0.000 1.046 139 V CA 1.060 63.292 62.300 -0.114 0.000 1.007 139 V CB -0.608 31.121 31.823 -0.158 0.000 0.638 139 V HN 0.020 nan 8.190 nan 0.000 0.445 140 V N 1.121 120.983 119.914 -0.086 0.000 2.277 140 V HA -0.315 3.804 4.120 -0.001 0.000 0.253 140 V C 2.618 178.683 176.094 -0.048 0.000 1.067 140 V CA 2.493 64.752 62.300 -0.069 0.000 1.047 140 V CB -1.552 30.235 31.823 -0.059 0.000 0.649 140 V HN 0.651 nan 8.190 nan 0.000 0.447 141 G N -1.449 107.328 108.800 -0.039 0.000 2.470 141 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.220 141 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.220 141 G C 1.186 176.074 174.900 -0.020 0.000 1.121 141 G CA 0.958 46.043 45.100 -0.025 0.000 0.766 141 G HN 0.544 nan 8.290 nan 0.000 0.553 142 D N -0.675 119.712 120.400 -0.022 0.000 2.407 142 D HA 0.091 4.730 4.640 -0.001 0.000 0.208 142 D C 1.306 177.614 176.300 0.013 0.000 1.083 142 D CA 0.714 54.710 54.000 -0.008 0.000 0.844 142 D CB 0.894 41.687 40.800 -0.011 0.000 0.967 142 D HN 0.443 nan 8.370 nan 0.000 0.506 143 T N -1.869 112.688 114.554 0.005 0.000 2.858 143 T HA 0.702 5.051 4.350 -0.001 0.000 0.285 143 T C -0.137 174.576 174.700 0.022 0.000 1.052 143 T CA -0.551 61.577 62.100 0.046 0.000 1.009 143 T CB 2.535 71.420 68.868 0.028 0.000 1.241 143 T HN -0.022 nan 8.240 nan 0.000 0.542 144 S N -1.702 114.033 115.700 0.058 0.000 2.661 144 S HA 0.811 5.280 4.470 -0.001 0.000 0.268 144 S C 0.449 175.070 174.600 0.034 0.000 1.162 144 S CA -0.210 57.999 58.200 0.015 0.000 0.817 144 S CB 0.690 63.892 63.200 0.004 0.000 1.141 144 S HN 2.562 nan 8.310 nan 0.000 0.477 145 G N 0.415 109.195 108.800 -0.034 0.000 2.598 145 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.244 145 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.244 145 G C -0.068 174.778 174.900 -0.090 0.000 1.302 145 G CA 0.492 45.565 45.100 -0.045 0.000 0.903 145 G HN 1.165 nan 8.290 nan 0.000 0.575 146 Y N -0.501 119.828 120.300 0.047 0.000 2.544 146 Y HA 0.177 4.726 4.550 -0.001 0.000 0.286 146 Y C 2.402 178.352 175.900 0.084 0.000 1.141 146 Y CA 1.594 59.719 58.100 0.042 0.000 1.299 146 Y CB -0.178 38.297 38.460 0.024 0.000 1.030 146 Y HN 0.587 nan 8.280 nan 0.000 0.543 147 Y N 1.226 121.575 120.300 0.081 0.000 2.133 147 Y HA -0.268 4.281 4.550 -0.001 0.000 0.287 147 Y C 2.546 178.451 175.900 0.008 0.000 1.134 147 Y CA 2.022 60.142 58.100 0.034 0.000 1.133 147 Y CB -0.743 37.723 38.460 0.010 0.000 0.987 147 Y HN 0.189 nan 8.280 nan 0.000 0.502 148 Q N 0.138 119.900 119.800 -0.063 0.000 2.112 148 Q HA -0.305 4.034 4.340 -0.001 0.000 0.206 148 Q C 2.323 178.231 176.000 -0.154 0.000 0.987 148 Q CA 2.159 57.850 55.803 -0.186 0.000 0.858 148 Q CB -0.205 28.477 28.738 -0.092 0.000 0.905 148 Q HN 0.379 nan 8.270 nan 0.000 0.420 149 R N -0.432 120.017 120.500 -0.086 0.000 2.096 149 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 149 R C 2.159 178.444 176.300 -0.026 0.000 1.127 149 R CA 1.670 57.737 56.100 -0.055 0.000 0.968 149 R CB -0.252 30.027 30.300 -0.035 0.000 0.861 149 R HN 0.322 nan 8.270 nan 0.000 0.440 150 M N -0.147 119.447 119.600 -0.009 0.000 2.156 150 M HA -0.018 4.461 4.480 -0.001 0.000 0.264 150 M C 1.590 177.847 176.300 -0.072 0.000 1.067 150 M CA 1.561 56.862 55.300 0.001 0.000 1.131 150 M CB -0.330 32.302 32.600 0.053 0.000 1.368 150 M HN 0.154 nan 8.290 nan 0.000 0.416 151 L N -1.271 119.846 121.223 -0.177 0.000 1.989 151 L HA -0.236 4.104 4.340 -0.001 0.000 0.211 151 L C 2.281 179.071 176.870 -0.133 0.000 1.071 151 L CA 1.205 55.922 54.840 -0.206 0.000 0.749 151 L CB -0.938 40.904 42.059 -0.362 0.000 0.890 151 L HN 0.098 nan 8.230 nan 0.000 0.431 152 V N -0.607 119.232 119.914 -0.124 0.000 2.332 152 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 152 V C 2.439 178.498 176.094 -0.059 0.000 1.055 152 V CA 1.642 63.889 62.300 -0.089 0.000 1.038 152 V CB -0.358 31.418 31.823 -0.079 0.000 0.651 152 V HN 0.225 nan 8.190 nan 0.000 0.450 153 V N -0.608 119.280 119.914 -0.043 0.000 2.392 153 V HA -0.246 3.873 4.120 -0.001 0.000 0.249 153 V C 2.336 178.417 176.094 -0.023 0.000 1.059 153 V CA 1.661 63.949 62.300 -0.021 0.000 1.051 153 V CB -0.542 31.282 31.823 0.001 0.000 0.658 153 V HN 0.372 nan 8.190 nan 0.000 0.455 154 L N -0.915 120.288 121.223 -0.033 0.000 2.044 154 L HA -0.012 4.328 4.340 -0.001 0.000 0.205 154 L C 2.196 179.046 176.870 -0.035 0.000 1.075 154 L CA 1.587 56.409 54.840 -0.029 0.000 0.747 154 L CB -1.085 40.952 42.059 -0.035 0.000 0.903 154 L HN 0.241 nan 8.230 nan 0.000 0.435 155 L N -0.515 120.676 121.223 -0.054 0.000 2.349 155 L HA -0.229 4.110 4.340 -0.001 0.000 0.220 155 L C 2.376 179.223 176.870 -0.038 0.000 1.130 155 L CA 0.588 55.395 54.840 -0.056 0.000 0.791 155 L CB -0.415 41.596 42.059 -0.080 0.000 0.918 155 L HN 0.380 nan 8.230 nan 0.000 0.444 156 Q N 0.030 119.812 119.800 -0.030 0.000 2.364 156 Q HA -0.014 4.325 4.340 -0.001 0.000 0.207 156 Q C 1.498 177.490 176.000 -0.013 0.000 0.970 156 Q CA 0.818 56.608 55.803 -0.020 0.000 0.888 156 Q CB -0.312 28.415 28.738 -0.017 0.000 0.951 156 Q HN 0.443 nan 8.270 nan 0.000 0.469 157 A N 1.459 124.272 122.820 -0.011 0.000 2.704 157 A HA -0.256 4.063 4.320 -0.001 0.000 0.299 157 A C 0.542 178.124 177.584 -0.002 0.000 1.507 157 A CA 1.073 53.108 52.037 -0.004 0.000 0.776 157 A CB -2.405 16.595 19.000 0.000 0.000 1.027 157 A HN 0.575 nan 8.150 nan 0.000 0.475 158 N N -1.129 117.568 118.700 -0.005 0.000 2.275 158 N HA 0.066 4.805 4.740 -0.001 0.000 0.236 158 N C 0.497 176.003 175.510 -0.007 0.000 1.154 158 N CA -0.332 52.714 53.050 -0.006 0.000 0.866 158 N CB 0.209 38.691 38.487 -0.008 0.000 1.093 158 N HN 0.674 nan 8.380 nan 0.000 0.515 159 R N 1.498 121.996 120.500 -0.004 0.000 2.585 159 R HA -0.047 4.292 4.340 -0.001 0.000 0.275 159 R C -0.508 175.785 176.300 -0.012 0.000 1.018 159 R CA 0.032 56.128 56.100 -0.006 0.000 1.072 159 R CB 0.350 30.651 30.300 0.001 0.000 0.953 159 R HN 0.053 nan 8.270 nan 0.000 0.419 160 D N 4.607 124.994 120.400 -0.022 0.000 2.406 160 D HA 0.040 4.679 4.640 -0.001 0.000 0.234 160 D C -1.965 174.320 176.300 -0.025 0.000 1.196 160 D CA -0.528 53.452 54.000 -0.033 0.000 0.881 160 D CB 0.464 41.227 40.800 -0.061 0.000 1.205 160 D HN 0.388 nan 8.370 nan 0.000 0.453 161 P HA 0.223 nan 4.420 nan 0.000 0.279 161 P C -0.992 176.300 177.300 -0.015 0.000 1.276 161 P CA -0.500 62.591 63.100 -0.015 0.000 0.801 161 P CB 0.575 32.267 31.700 -0.013 0.000 1.127 162 D N -0.260 120.137 120.400 -0.005 0.000 2.396 162 D HA 0.379 5.018 4.640 -0.001 0.000 0.225 162 D C -0.116 176.184 176.300 -0.000 0.000 1.121 162 D CA 0.263 54.263 54.000 -0.000 0.000 0.853 162 D CB 0.218 41.022 40.800 0.005 0.000 1.043 162 D HN 0.203 nan 8.370 nan 0.000 0.500 163 T N 0.009 114.562 114.554 -0.001 0.000 2.762 163 T HA 0.722 5.071 4.350 -0.001 0.000 0.272 163 T C 0.010 174.715 174.700 0.007 0.000 0.982 163 T CA -0.953 61.146 62.100 -0.001 0.000 1.013 163 T CB 0.998 69.860 68.868 -0.009 0.000 1.309 163 T HN 0.258 nan 8.240 nan 0.000 0.572 164 A N 0.960 123.784 122.820 0.007 0.000 2.520 164 A HA 0.454 4.773 4.320 -0.001 0.000 0.245 164 A C 0.453 178.050 177.584 0.022 0.000 1.072 164 A CA -0.346 51.698 52.037 0.011 0.000 0.761 164 A CB -0.562 18.443 19.000 0.008 0.000 1.004 164 A HN 0.627 nan 8.150 nan 0.000 0.499 165 I N 2.379 122.967 120.570 0.030 0.000 2.588 165 I HA 0.077 4.247 4.170 -0.001 0.000 0.283 165 I C 0.431 176.578 176.117 0.051 0.000 1.119 165 I CA -0.376 60.958 61.300 0.057 0.000 1.419 165 I CB 0.828 38.851 38.000 0.039 0.000 1.394 165 I HN 0.819 nan 8.210 nan 0.000 0.562 166 D N 4.138 124.587 120.400 0.081 0.000 2.467 166 D HA 0.218 4.858 4.640 -0.001 0.000 0.220 166 D C 0.893 177.236 176.300 0.072 0.000 1.103 166 D CA -0.361 53.675 54.000 0.060 0.000 0.886 166 D CB 0.704 41.532 40.800 0.045 0.000 1.025 166 D HN 0.456 nan 8.370 nan 0.000 0.514 167 D N 2.924 123.348 120.400 0.039 0.000 2.127 167 D HA -0.256 4.383 4.640 -0.001 0.000 0.190 167 D C 1.789 178.109 176.300 0.033 0.000 1.000 167 D CA 1.748 55.763 54.000 0.025 0.000 0.839 167 D CB -0.135 40.673 40.800 0.013 0.000 0.955 167 D HN 0.569 nan 8.370 nan 0.000 0.446 168 A N 0.659 123.499 122.820 0.033 0.000 1.917 168 A HA -0.275 4.044 4.320 -0.001 0.000 0.219 168 A C 2.178 179.793 177.584 0.052 0.000 1.182 168 A CA 2.161 54.218 52.037 0.034 0.000 0.633 168 A CB -0.678 18.337 19.000 0.026 0.000 0.819 168 A HN 0.147 nan 8.150 nan 0.000 0.448 169 Q N -0.375 119.469 119.800 0.075 0.000 2.119 169 Q HA -0.062 4.277 4.340 -0.001 0.000 0.201 169 Q C 1.940 178.063 176.000 0.205 0.000 0.972 169 Q CA 1.783 57.659 55.803 0.121 0.000 0.847 169 Q CB -0.548 28.254 28.738 0.107 0.000 0.903 169 Q HN 0.380 nan 8.270 nan 0.000 0.433 170 V N 0.509 120.514 119.914 0.151 0.000 2.270 170 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 170 V C 2.037 178.137 176.094 0.010 0.000 1.043 170 V CA 2.145 64.435 62.300 -0.016 0.000 1.014 170 V CB -0.525 31.234 31.823 -0.106 0.000 0.645 170 V HN 0.423 nan 8.190 nan 0.000 0.447 171 E N -0.139 120.077 120.200 0.026 0.000 2.070 171 E HA -0.256 4.093 4.350 -0.001 0.000 0.197 171 E C 2.278 178.910 176.600 0.054 0.000 1.004 171 E CA 1.518 57.938 56.400 0.034 0.000 0.805 171 E CB -0.231 29.486 29.700 0.029 0.000 0.744 171 E HN 0.451 nan 8.360 nan 0.000 0.451 172 L N 1.052 122.310 121.223 0.059 0.000 2.042 172 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 172 L C 1.934 178.845 176.870 0.069 0.000 1.076 172 L CA 1.282 56.158 54.840 0.061 0.000 0.749 172 L CB -0.248 41.843 42.059 0.053 0.000 0.893 172 L HN 0.171 nan 8.230 nan 0.000 0.432 173 D N -0.360 120.090 120.400 0.084 0.000 2.144 173 D HA -0.126 4.513 4.640 -0.001 0.000 0.200 173 D C 2.134 178.477 176.300 0.072 0.000 0.978 173 D CA 1.336 55.383 54.000 0.078 0.000 0.833 173 D CB 0.084 40.970 40.800 0.143 0.000 0.961 173 D HN 0.358 nan 8.370 nan 0.000 0.470 174 A N 0.737 123.615 122.820 0.098 0.000 1.898 174 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 174 A C 2.163 179.899 177.584 0.254 0.000 1.181 174 A CA 1.755 53.910 52.037 0.196 0.000 0.620 174 A CB -0.576 18.520 19.000 0.161 0.000 0.819 174 A HN 0.135 nan 8.150 nan 0.000 0.442 175 Q N 0.019 119.923 119.800 0.174 0.000 2.119 175 Q HA -0.007 4.333 4.340 -0.001 0.000 0.201 175 Q C 1.979 178.092 176.000 0.188 0.000 0.972 175 Q CA 2.111 58.041 55.803 0.212 0.000 0.847 175 Q CB -0.620 28.202 28.738 0.139 0.000 0.903 175 Q HN 0.536 nan 8.270 nan 0.000 0.433 176 A N 0.179 123.060 122.820 0.102 0.000 1.902 176 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 176 A C 2.106 179.682 177.584 -0.014 0.000 1.181 176 A CA 1.443 53.500 52.037 0.033 0.000 0.623 176 A CB -0.744 18.252 19.000 -0.005 0.000 0.818 176 A HN 0.456 nan 8.150 nan 0.000 0.443 177 L N -2.036 119.169 121.223 -0.030 0.000 2.093 177 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 177 L C 2.483 179.445 176.870 0.153 0.000 1.085 177 L CA 1.092 55.796 54.840 -0.226 0.000 0.755 177 L CB -0.557 41.288 42.059 -0.356 0.000 0.904 177 L HN 0.421 nan 8.230 nan 0.000 0.435 178 F N 1.402 121.489 119.950 0.228 0.000 2.095 178 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 178 F C 2.616 178.493 175.800 0.129 0.000 1.104 178 F CA 1.672 59.824 58.000 0.255 0.000 1.232 178 F CB -0.587 38.492 39.000 0.132 0.000 0.987 178 F HN 0.138 nan 8.300 nan 0.000 0.475 179 Q N -0.525 119.301 119.800 0.043 0.000 2.167 179 Q HA -0.081 4.258 4.340 -0.001 0.000 0.202 179 Q C 2.300 178.290 176.000 -0.016 0.000 0.970 179 Q CA 1.231 56.990 55.803 -0.073 0.000 0.855 179 Q CB -0.447 28.270 28.738 -0.034 0.000 0.911 179 Q HN 0.458 nan 8.270 nan 0.000 0.438 180 A N 0.479 123.305 122.820 0.011 0.000 2.066 180 A HA 0.047 4.366 4.320 -0.001 0.000 0.218 180 A C 1.767 179.475 177.584 0.206 0.000 1.157 180 A CA 1.413 53.480 52.037 0.051 0.000 0.670 180 A CB -0.235 18.716 19.000 -0.083 0.000 0.804 180 A HN 0.435 nan 8.150 nan 0.000 0.453 181 G N -1.433 107.518 108.800 0.251 0.000 2.472 181 G HA2 0.180 4.140 3.960 -0.001 0.000 0.199 181 G HA3 0.180 4.140 3.960 -0.001 0.000 0.199 181 G C 1.119 176.098 174.900 0.131 0.000 1.547 181 G CA 0.461 45.734 45.100 0.289 0.000 0.701 181 G HN 0.172 nan 8.290 nan 0.000 0.623 182 E N 0.933 121.224 120.200 0.151 0.000 2.058 182 E HA -0.036 4.314 4.350 -0.001 0.000 0.194 182 E C 2.424 178.994 176.600 -0.049 0.000 0.997 182 E CA 0.729 57.170 56.400 0.068 0.000 0.801 182 E CB -0.354 29.498 29.700 0.253 0.000 0.746 182 E HN 0.380 nan 8.360 nan 0.000 0.450 183 L N 0.318 121.409 121.223 -0.219 0.000 2.599 183 L HA 0.062 4.401 4.340 -0.001 0.000 0.230 183 L C 1.182 178.008 176.870 -0.073 0.000 1.141 183 L CA 0.234 54.937 54.840 -0.228 0.000 0.877 183 L CB -0.063 41.740 42.059 -0.426 0.000 1.009 183 L HN -0.132 nan 8.230 nan 0.000 0.447 184 K N 0.045 120.444 120.400 -0.002 0.000 2.207 184 K HA 0.119 4.439 4.320 -0.001 0.000 0.255 184 K C -1.222 175.470 176.600 0.155 0.000 0.941 184 K CA -0.866 55.460 56.287 0.066 0.000 0.825 184 K CB 1.472 34.002 32.500 0.049 0.000 1.119 184 K HN -0.095 nan 8.250 nan 0.000 0.430 185 W N 4.850 126.134 121.300 -0.027 0.000 2.507 185 W HA 0.359 5.018 4.660 -0.001 0.000 0.334 185 W C 0.176 176.684 176.519 -0.019 0.000 1.165 185 W CA 0.854 58.186 57.345 -0.022 0.000 1.460 185 W CB -0.586 28.863 29.460 -0.018 0.000 1.404 185 W HN 0.872 nan 8.180 nan 0.000 0.435 186 G N 3.344 112.056 108.800 -0.146 0.000 2.500 186 G HA2 0.082 4.041 3.960 -0.001 0.000 0.209 186 G HA3 0.082 4.041 3.960 -0.001 0.000 0.209 186 G C -0.833 174.002 174.900 -0.107 0.000 1.283 186 G CA -0.473 44.478 45.100 -0.247 0.000 0.960 186 G HN 0.676 nan 8.290 nan 0.000 0.528 187 T N -0.054 114.428 114.554 -0.120 0.000 2.909 187 T HA 0.559 4.908 4.350 -0.001 0.000 0.299 187 T C -1.395 173.266 174.700 -0.067 0.000 1.073 187 T CA -0.363 61.697 62.100 -0.067 0.000 0.999 187 T CB 2.186 70.967 68.868 -0.145 0.000 1.098 187 T HN 0.698 nan 8.240 nan 0.000 0.477 188 D N 1.437 121.854 120.400 0.028 0.000 2.518 188 D HA 0.256 4.896 4.640 -0.001 0.000 0.230 188 D C 0.738 177.061 176.300 0.038 0.000 1.138 188 D CA -0.418 53.587 54.000 0.009 0.000 0.964 188 D CB 0.722 41.547 40.800 0.042 0.000 1.011 188 D HN 0.447 nan 8.370 nan 0.000 0.517 189 E N 1.027 121.108 120.200 -0.198 0.000 2.204 189 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 189 E C 1.529 178.056 176.600 -0.123 0.000 0.990 189 E CA 0.736 56.964 56.400 -0.287 0.000 0.821 189 E CB 0.149 29.332 29.700 -0.862 0.000 0.750 189 E HN 0.603 nan 8.360 nan 0.000 0.477 190 E N 0.693 120.842 120.200 -0.086 0.000 2.110 190 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 190 E C 1.478 178.129 176.600 0.086 0.000 0.988 190 E CA 0.953 57.410 56.400 0.094 0.000 0.804 190 E CB 0.207 29.991 29.700 0.140 0.000 0.745 190 E HN -0.064 nan 8.360 nan 0.000 0.458 191 K N -0.101 120.336 120.400 0.061 0.000 2.155 191 K HA -0.076 4.243 4.320 -0.001 0.000 0.203 191 K C 1.837 178.424 176.600 -0.020 0.000 1.052 191 K CA 0.824 57.113 56.287 0.002 0.000 0.948 191 K CB -0.380 32.083 32.500 -0.062 0.000 0.728 191 K HN 0.198 nan 8.250 nan 0.000 0.448 192 F N 0.687 120.619 119.950 -0.030 0.000 2.113 192 F HA -0.202 4.324 4.527 -0.001 0.000 0.297 192 F C 2.536 178.334 175.800 -0.004 0.000 1.103 192 F CA 0.862 58.845 58.000 -0.027 0.000 1.248 192 F CB -0.649 38.313 39.000 -0.064 0.000 0.999 192 F HN -0.225 nan 8.300 nan 0.000 0.475 193 I N -0.667 120.022 120.570 0.198 0.000 2.151 193 I HA -0.308 3.861 4.170 -0.001 0.000 0.243 193 I C 2.395 178.566 176.117 0.090 0.000 1.080 193 I CA 2.056 63.436 61.300 0.133 0.000 1.339 193 I CB -1.596 36.490 38.000 0.145 0.000 1.039 193 I HN 0.303 nan 8.210 nan 0.000 0.409 194 T N 0.138 114.734 114.554 0.071 0.000 2.737 194 T HA -0.139 4.211 4.350 -0.001 0.000 0.265 194 T C 2.116 176.833 174.700 0.028 0.000 1.038 194 T CA 1.862 63.986 62.100 0.040 0.000 1.144 194 T CB -0.372 68.513 68.868 0.028 0.000 0.866 194 T HN 0.380 nan 8.240 nan 0.000 0.434 195 I N 0.809 121.392 120.570 0.021 0.000 2.286 195 I HA 0.008 4.177 4.170 -0.001 0.000 0.245 195 I C 2.318 178.467 176.117 0.052 0.000 1.104 195 I CA 0.631 61.942 61.300 0.019 0.000 1.397 195 I CB -1.054 36.934 38.000 -0.021 0.000 1.072 195 I HN 0.274 nan 8.210 nan 0.000 0.417 196 L N 0.941 122.212 121.223 0.081 0.000 2.179 196 L HA 0.125 4.465 4.340 -0.001 0.000 0.208 196 L C 2.657 179.573 176.870 0.078 0.000 1.096 196 L CA 2.012 56.920 54.840 0.113 0.000 0.779 196 L CB -1.932 40.218 42.059 0.153 0.000 0.922 196 L HN 0.345 nan 8.230 nan 0.000 0.443 197 G N -1.745 107.092 108.800 0.060 0.000 2.448 197 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.218 197 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.218 197 G C 1.512 176.425 174.900 0.022 0.000 1.135 197 G CA 1.278 46.401 45.100 0.038 0.000 0.784 197 G HN 0.453 nan 8.290 nan 0.000 0.543 198 T N -2.836 111.728 114.554 0.017 0.000 2.975 198 T HA 0.337 4.686 4.350 -0.001 0.000 0.261 198 T C 1.009 175.700 174.700 -0.015 0.000 0.984 198 T CA -0.508 61.591 62.100 -0.000 0.000 0.911 198 T CB 0.488 69.352 68.868 -0.007 0.000 1.127 198 T HN -0.064 nan 8.240 nan 0.000 0.514 199 R N 2.925 123.421 120.500 -0.007 0.000 2.615 199 R HA 0.448 4.787 4.340 -0.001 0.000 0.270 199 R C 0.747 177.038 176.300 -0.014 0.000 1.081 199 R CA -0.026 56.056 56.100 -0.029 0.000 1.154 199 R CB 0.806 31.134 30.300 0.047 0.000 1.063 199 R HN 0.540 nan 8.270 nan 0.000 0.519 200 S N -0.114 115.567 115.700 -0.030 0.000 2.572 200 S HA 0.014 4.483 4.470 -0.001 0.000 0.279 200 S C 1.535 176.142 174.600 0.012 0.000 1.341 200 S CA -0.707 57.489 58.200 -0.006 0.000 1.043 200 S CB 0.904 64.096 63.200 -0.014 0.000 0.887 200 S HN 0.308 nan 8.310 nan 0.000 0.516 201 V N 3.581 123.492 119.914 -0.006 0.000 2.287 201 V HA -0.204 3.915 4.120 -0.001 0.000 0.248 201 V C 2.947 179.010 176.094 -0.052 0.000 1.053 201 V CA 2.605 64.888 62.300 -0.028 0.000 1.027 201 V CB -1.458 30.363 31.823 -0.004 0.000 0.646 201 V HN 1.098 nan 8.190 nan 0.000 0.447 202 S N -0.689 115.000 115.700 -0.019 0.000 2.399 202 S HA -0.310 4.159 4.470 -0.001 0.000 0.231 202 S C 1.895 176.471 174.600 -0.039 0.000 1.022 202 S CA 1.901 60.086 58.200 -0.025 0.000 0.983 202 S CB -0.702 62.498 63.200 -0.000 0.000 0.803 202 S HN 0.811 nan 8.310 nan 0.000 0.480 203 H N 1.737 120.740 119.070 -0.112 0.000 2.326 203 H HA 0.194 4.750 4.556 -0.001 0.000 0.301 203 H C 1.881 177.078 175.328 -0.218 0.000 1.081 203 H CA 1.737 57.710 56.048 -0.126 0.000 1.334 203 H CB -0.439 29.265 29.762 -0.096 0.000 1.385 203 H HN 0.317 nan 8.280 nan 0.000 0.504 204 L N -0.070 121.002 121.223 -0.251 0.000 2.191 204 L HA -0.133 4.206 4.340 -0.001 0.000 0.212 204 L C 2.564 178.802 176.870 -1.053 0.000 1.103 204 L CA 1.109 55.571 54.840 -0.630 0.000 0.769 204 L CB -0.302 41.415 42.059 -0.570 0.000 0.908 204 L HN 0.285 nan 8.230 nan 0.000 0.438 205 R N -0.573 119.557 120.500 -0.617 0.000 2.092 205 R HA -0.075 4.264 4.340 -0.001 0.000 0.231 205 R C 2.435 178.579 176.300 -0.259 0.000 1.119 205 R CA 0.875 56.732 56.100 -0.405 0.000 0.970 205 R CB -0.086 30.122 30.300 -0.154 0.000 0.864 205 R HN 0.242 nan 8.270 nan 0.000 0.440 206 R N 0.008 120.346 120.500 -0.270 0.000 2.090 206 R HA -0.012 4.327 4.340 -0.001 0.000 0.228 206 R C 2.188 178.378 176.300 -0.184 0.000 1.110 206 R CA 0.888 56.876 56.100 -0.186 0.000 0.973 206 R CB -0.482 29.704 30.300 -0.191 0.000 0.869 206 R HN 0.124 nan 8.270 nan 0.000 0.440 207 V N 1.091 120.810 119.914 -0.324 0.000 2.407 207 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 207 V C 2.094 178.252 176.094 0.106 0.000 1.055 207 V CA 1.475 63.670 62.300 -0.175 0.000 1.049 207 V CB -0.585 31.081 31.823 -0.262 0.000 0.662 207 V HN 0.053 nan 8.190 nan 0.000 0.455 208 F N 0.528 120.460 119.950 -0.031 0.000 2.186 208 F HA -0.081 4.445 4.527 -0.001 0.000 0.299 208 F C 2.242 178.086 175.800 0.073 0.000 1.090 208 F CA 1.029 59.040 58.000 0.019 0.000 1.307 208 F CB -1.052 37.947 39.000 -0.001 0.000 1.019 208 F HN 0.258 nan 8.300 nan 0.000 0.489 209 D N -0.054 120.479 120.400 0.223 0.000 2.103 209 D HA -0.124 4.516 4.640 -0.001 0.000 0.199 209 D C 2.227 178.579 176.300 0.086 0.000 0.978 209 D CA 1.080 55.154 54.000 0.123 0.000 0.829 209 D CB -0.236 40.600 40.800 0.060 0.000 0.981 209 D HN -0.003 nan 8.370 nan 0.000 0.464 210 K N -0.121 120.320 120.400 0.067 0.000 2.097 210 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 210 K C 2.038 178.664 176.600 0.043 0.000 1.049 210 K CA 0.879 57.184 56.287 0.031 0.000 0.933 210 K CB -0.642 31.866 32.500 0.013 0.000 0.717 210 K HN 0.201 nan 8.250 nan 0.000 0.442 211 Y N 0.099 120.395 120.300 -0.006 0.000 2.293 211 Y HA -0.163 4.387 4.550 -0.001 0.000 0.291 211 Y C 2.022 177.881 175.900 -0.068 0.000 1.137 211 Y CA 1.970 60.051 58.100 -0.030 0.000 1.202 211 Y CB -0.142 38.345 38.460 0.046 0.000 0.990 211 Y HN 0.208 nan 8.280 nan 0.000 0.537 212 M N -0.545 119.077 119.600 0.036 0.000 2.123 212 M HA -0.108 4.371 4.480 -0.001 0.000 0.263 212 M C 1.972 178.173 176.300 -0.165 0.000 1.069 212 M CA 2.451 57.725 55.300 -0.042 0.000 1.133 212 M CB -0.899 31.735 32.600 0.056 0.000 1.356 212 M HN 0.036 nan 8.290 nan 0.000 0.415 213 T N 0.646 115.130 114.554 -0.118 0.000 2.665 213 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 213 T C 1.910 176.491 174.700 -0.197 0.000 1.035 213 T CA 2.253 64.278 62.100 -0.126 0.000 1.151 213 T CB -0.599 68.222 68.868 -0.078 0.000 0.862 213 T HN 0.337 nan 8.240 nan 0.000 0.438 214 I N 1.278 121.682 120.570 -0.277 0.000 2.286 214 I HA -0.076 4.093 4.170 -0.001 0.000 0.245 214 I C 2.757 178.507 176.117 -0.611 0.000 1.104 214 I CA 1.535 62.606 61.300 -0.382 0.000 1.397 214 I CB -0.966 36.790 38.000 -0.407 0.000 1.072 214 I HN 0.604 nan 8.210 nan 0.000 0.417 215 S N -1.053 114.166 115.700 -0.802 0.000 2.502 215 S HA 0.346 4.815 4.470 -0.001 0.000 0.215 215 S C 1.847 176.187 174.600 -0.433 0.000 1.009 215 S CA 0.666 58.389 58.200 -0.796 0.000 0.908 215 S CB 0.674 63.255 63.200 -1.032 0.000 0.801 215 S HN 1.151 nan 8.310 nan 0.000 0.505 216 G N 0.519 109.076 108.800 -0.404 0.000 2.205 216 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.261 216 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.261 216 G C -0.107 174.494 174.900 -0.500 0.000 0.980 216 G CA 0.415 45.250 45.100 -0.442 0.000 0.632 216 G HN 0.520 nan 8.290 nan 0.000 0.533 217 F N 0.301 120.177 119.950 -0.123 0.000 2.523 217 F HA 0.742 5.268 4.527 -0.001 0.000 0.329 217 F C 0.493 176.344 175.800 0.085 0.000 1.061 217 F CA -1.095 56.906 58.000 0.002 0.000 0.967 217 F CB 1.267 40.318 39.000 0.084 0.000 1.218 217 F HN -0.131 nan 8.300 nan 0.000 0.480 218 Q N 0.784 120.776 119.800 0.320 0.000 2.227 218 Q HA 0.207 4.546 4.340 -0.001 0.000 0.245 218 Q C 1.447 177.574 176.000 0.212 0.000 0.926 218 Q CA -0.201 55.727 55.803 0.208 0.000 0.895 218 Q CB 1.993 30.782 28.738 0.086 0.000 1.230 218 Q HN 0.777 nan 8.270 nan 0.000 0.450 219 I N 2.314 122.907 120.570 0.037 0.000 2.248 219 I HA -0.311 3.858 4.170 -0.001 0.000 0.248 219 I C 1.480 177.513 176.117 -0.140 0.000 1.107 219 I CA 1.927 63.107 61.300 -0.199 0.000 1.373 219 I CB -0.314 37.361 38.000 -0.542 0.000 1.055 219 I HN 0.736 nan 8.210 nan 0.000 0.418 220 E N 0.528 120.640 120.200 -0.146 0.000 2.097 220 E HA -0.273 4.076 4.350 -0.001 0.000 0.196 220 E C 2.067 178.632 176.600 -0.058 0.000 1.000 220 E CA 2.135 58.468 56.400 -0.112 0.000 0.804 220 E CB -0.356 29.291 29.700 -0.088 0.000 0.740 220 E HN 0.815 nan 8.360 nan 0.000 0.454 221 E N -0.225 119.980 120.200 0.008 0.000 2.107 221 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 221 E C 2.019 178.584 176.600 -0.059 0.000 0.982 221 E CA 1.405 57.818 56.400 0.021 0.000 0.809 221 E CB -0.241 29.545 29.700 0.145 0.000 0.756 221 E HN 0.145 nan 8.360 nan 0.000 0.459 222 T N 1.327 115.848 114.554 -0.054 0.000 2.746 222 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 222 T C 2.211 176.824 174.700 -0.144 0.000 1.039 222 T CA 1.143 63.175 62.100 -0.113 0.000 1.142 222 T CB -0.299 68.609 68.868 0.066 0.000 0.866 222 T HN 0.042 nan 8.240 nan 0.000 0.444 223 I N 1.577 122.054 120.570 -0.155 0.000 2.208 223 I HA -0.159 4.010 4.170 -0.001 0.000 0.245 223 I C 2.479 178.477 176.117 -0.198 0.000 1.097 223 I CA 1.473 62.628 61.300 -0.241 0.000 1.363 223 I CB -1.009 36.866 38.000 -0.209 0.000 1.051 223 I HN 0.473 nan 8.210 nan 0.000 0.413 224 D N -0.182 120.136 120.400 -0.138 0.000 2.144 224 D HA -0.173 4.466 4.640 -0.001 0.000 0.200 224 D C 2.385 178.619 176.300 -0.110 0.000 0.978 224 D CA 1.295 55.230 54.000 -0.109 0.000 0.833 224 D CB -0.164 40.593 40.800 -0.072 0.000 0.961 224 D HN 0.326 nan 8.370 nan 0.000 0.470 225 R N -0.207 120.221 120.500 -0.121 0.000 2.090 225 R HA 0.018 4.357 4.340 -0.001 0.000 0.228 225 R C 1.994 178.218 176.300 -0.126 0.000 1.110 225 R CA 1.055 57.085 56.100 -0.118 0.000 0.973 225 R CB 0.052 30.256 30.300 -0.161 0.000 0.869 225 R HN 0.194 nan 8.270 nan 0.000 0.440 226 E N -0.117 119.982 120.200 -0.168 0.000 2.250 226 E HA -0.020 4.329 4.350 -0.001 0.000 0.192 226 E C 0.873 177.342 176.600 -0.218 0.000 0.986 226 E CA 0.955 57.242 56.400 -0.190 0.000 0.849 226 E CB 0.380 29.933 29.700 -0.246 0.000 0.797 226 E HN 0.354 nan 8.360 nan 0.000 0.482 227 T N -1.299 113.117 114.554 -0.230 0.000 2.905 227 T HA 0.616 4.965 4.350 -0.001 0.000 0.283 227 T C 0.054 174.665 174.700 -0.148 0.000 1.031 227 T CA -0.695 61.280 62.100 -0.207 0.000 1.002 227 T CB 2.183 70.899 68.868 -0.254 0.000 1.200 227 T HN 0.016 nan 8.240 nan 0.000 0.560 228 S N -1.368 114.254 115.700 -0.130 0.000 2.570 228 S HA 0.782 5.251 4.470 -0.001 0.000 0.270 228 S C 0.526 175.062 174.600 -0.107 0.000 1.149 228 S CA -0.010 58.126 58.200 -0.106 0.000 0.837 228 S CB 0.970 64.117 63.200 -0.087 0.000 1.124 228 S HN 2.479 nan 8.310 nan 0.000 0.465 229 G N 2.739 111.474 108.800 -0.108 0.000 2.528 229 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.262 229 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.262 229 G C 0.490 175.281 174.900 -0.181 0.000 1.200 229 G CA 0.479 45.501 45.100 -0.131 0.000 0.951 229 G HN 0.816 nan 8.290 nan 0.000 0.566 230 N N -0.175 118.358 118.700 -0.280 0.000 2.142 230 N HA -0.049 4.690 4.740 -0.001 0.000 0.186 230 N C 2.358 177.664 175.510 -0.340 0.000 1.023 230 N CA 1.605 54.358 53.050 -0.495 0.000 0.852 230 N CB -0.389 37.475 38.487 -1.037 0.000 0.998 230 N HN 0.549 nan 8.380 nan 0.000 0.424 231 L N 1.912 123.036 121.223 -0.165 0.000 2.083 231 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 231 L C 2.192 179.034 176.870 -0.048 0.000 1.083 231 L CA 1.692 56.537 54.840 0.010 0.000 0.752 231 L CB -0.479 41.600 42.059 0.032 0.000 0.899 231 L HN 0.186 nan 8.230 nan 0.000 0.433 232 E N -0.649 119.489 120.200 -0.104 0.000 2.031 232 E HA -0.250 4.099 4.350 -0.001 0.000 0.193 232 E C 1.879 178.425 176.600 -0.089 0.000 0.994 232 E CA 1.315 57.645 56.400 -0.115 0.000 0.800 232 E CB -0.075 29.553 29.700 -0.121 0.000 0.752 232 E HN 0.569 nan 8.360 nan 0.000 0.447 233 N N 1.147 119.795 118.700 -0.087 0.000 2.094 233 N HA -0.207 4.532 4.740 -0.001 0.000 0.191 233 N C 2.042 177.541 175.510 -0.018 0.000 1.023 233 N CA 0.870 53.886 53.050 -0.057 0.000 0.857 233 N CB -0.511 37.932 38.487 -0.074 0.000 1.013 233 N HN 0.253 nan 8.380 nan 0.000 0.426 234 L N 0.787 122.024 121.223 0.024 0.000 1.989 234 L HA -0.151 4.188 4.340 -0.001 0.000 0.211 234 L C 2.163 179.036 176.870 0.005 0.000 1.071 234 L CA 1.163 56.056 54.840 0.089 0.000 0.749 234 L CB -0.301 41.905 42.059 0.245 0.000 0.890 234 L HN 0.136 nan 8.230 nan 0.000 0.431 235 L N -0.673 120.541 121.223 -0.015 0.000 2.083 235 L HA -0.273 4.066 4.340 -0.001 0.000 0.209 235 L C 2.502 179.321 176.870 -0.085 0.000 1.083 235 L CA 1.091 55.905 54.840 -0.044 0.000 0.752 235 L CB -0.391 41.624 42.059 -0.073 0.000 0.899 235 L HN 0.317 nan 8.230 nan 0.000 0.433 236 L N -0.677 120.487 121.223 -0.098 0.000 2.017 236 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 236 L C 2.902 179.673 176.870 -0.164 0.000 1.073 236 L CA 1.196 55.969 54.840 -0.112 0.000 0.745 236 L CB -0.780 41.233 42.059 -0.078 0.000 0.894 236 L HN 0.261 nan 8.230 nan 0.000 0.432 237 A N -0.093 122.608 122.820 -0.198 0.000 1.873 237 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 237 A C 2.321 179.609 177.584 -0.494 0.000 1.193 237 A CA 2.205 53.948 52.037 -0.489 0.000 0.629 237 A CB -0.990 17.843 19.000 -0.278 0.000 0.826 237 A HN 0.199 nan 8.150 nan 0.000 0.447 238 V N -0.430 119.352 119.914 -0.221 0.000 2.261 238 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 238 V C 2.572 178.636 176.094 -0.051 0.000 1.047 238 V CA 2.031 64.265 62.300 -0.109 0.000 1.015 238 V CB -0.985 30.828 31.823 -0.016 0.000 0.642 238 V HN 0.370 nan 8.190 nan 0.000 0.446 239 V N -0.310 119.571 119.914 -0.056 0.000 2.287 239 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 239 V C 2.459 178.541 176.094 -0.020 0.000 1.053 239 V CA 2.280 64.556 62.300 -0.039 0.000 1.027 239 V CB -0.731 30.923 31.823 -0.281 0.000 0.646 239 V HN 0.518 nan 8.190 nan 0.000 0.447 240 K N 0.092 120.427 120.400 -0.108 0.000 2.057 240 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 240 K C 2.333 178.940 176.600 0.013 0.000 1.049 240 K CA 1.790 58.055 56.287 -0.038 0.000 0.931 240 K CB -0.314 32.169 32.500 -0.027 0.000 0.714 240 K HN 0.409 nan 8.250 nan 0.000 0.440 241 S N 0.411 116.045 115.700 -0.110 0.000 2.428 241 S HA -0.087 4.382 4.470 -0.001 0.000 0.230 241 S C 2.078 176.725 174.600 0.077 0.000 1.014 241 S CA 0.892 59.105 58.200 0.022 0.000 0.957 241 S CB -0.214 62.970 63.200 -0.027 0.000 0.784 241 S HN 0.102 nan 8.310 nan 0.000 0.499 242 I N 1.732 122.360 120.570 0.097 0.000 2.226 242 I HA -0.113 4.057 4.170 -0.001 0.000 0.245 242 I C 2.549 178.750 176.117 0.140 0.000 1.100 242 I CA 1.173 62.550 61.300 0.129 0.000 1.374 242 I CB -1.170 36.953 38.000 0.205 0.000 1.057 242 I HN 0.399 nan 8.210 nan 0.000 0.413 243 R N -0.098 120.518 120.500 0.193 0.000 2.075 243 R HA 0.020 4.359 4.340 -0.001 0.000 0.232 243 R C 0.971 177.340 176.300 0.115 0.000 1.126 243 R CA 1.441 57.640 56.100 0.166 0.000 0.963 243 R CB -0.098 30.301 30.300 0.165 0.000 0.858 243 R HN 0.449 nan 8.270 nan 0.000 0.435 244 S N -1.106 114.668 115.700 0.123 0.000 2.561 244 S HA 0.150 4.619 4.470 -0.001 0.000 0.292 244 S C 0.566 175.266 174.600 0.165 0.000 1.107 244 S CA -0.638 57.634 58.200 0.121 0.000 0.969 244 S CB 0.820 64.082 63.200 0.103 0.000 1.150 244 S HN 0.013 nan 8.310 nan 0.000 0.451 245 I N 5.249 125.913 120.570 0.158 0.000 2.142 245 I HA 0.004 4.174 4.170 -0.001 0.000 0.240 245 I C -0.715 175.519 176.117 0.195 0.000 1.078 245 I CA 1.444 62.869 61.300 0.207 0.000 1.343 245 I CB -1.978 36.118 38.000 0.160 0.000 1.046 245 I HN 0.607 nan 8.210 nan 0.000 0.405 246 P HA -0.234 nan 4.420 nan 0.000 0.216 246 P C 1.758 179.135 177.300 0.129 0.000 1.157 246 P CA 2.274 65.443 63.100 0.114 0.000 0.880 246 P CB -0.204 31.549 31.700 0.088 0.000 0.791 247 A N -1.723 121.181 122.820 0.140 0.000 1.930 247 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 247 A C 2.302 180.009 177.584 0.206 0.000 1.175 247 A CA 1.428 53.554 52.037 0.149 0.000 0.627 247 A CB -1.856 17.210 19.000 0.109 0.000 0.815 247 A HN 0.175 nan 8.150 nan 0.000 0.443 248 Y N 0.519 120.891 120.300 0.119 0.000 2.242 248 Y HA -0.070 4.479 4.550 -0.001 0.000 0.291 248 Y C 1.815 177.808 175.900 0.156 0.000 1.137 248 Y CA 1.490 59.667 58.100 0.128 0.000 1.181 248 Y CB -0.353 38.166 38.460 0.099 0.000 0.989 248 Y HN 0.200 nan 8.280 nan 0.000 0.527 249 L N -0.317 120.827 121.223 -0.132 0.000 2.072 249 L HA -0.112 4.228 4.340 -0.001 0.000 0.205 249 L C 2.756 179.621 176.870 -0.008 0.000 1.079 249 L CA 1.020 55.752 54.840 -0.179 0.000 0.752 249 L CB -0.971 41.073 42.059 -0.024 0.000 0.906 249 L HN 0.280 nan 8.230 nan 0.000 0.436 250 A N -0.430 122.470 122.820 0.135 0.000 2.024 250 A HA -0.255 4.064 4.320 -0.001 0.000 0.220 250 A C 2.249 180.107 177.584 0.456 0.000 1.164 250 A CA 1.898 54.142 52.037 0.345 0.000 0.643 250 A CB -0.385 18.842 19.000 0.379 0.000 0.806 250 A HN 0.490 nan 8.150 nan 0.000 0.451 251 E N -1.092 119.293 120.200 0.309 0.000 2.140 251 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 251 E C 2.078 178.874 176.600 0.327 0.000 0.973 251 E CA 1.149 57.773 56.400 0.373 0.000 0.829 251 E CB -0.035 29.910 29.700 0.409 0.000 0.781 251 E HN 0.649 nan 8.360 nan 0.000 0.466 252 T N -0.532 114.072 114.554 0.083 0.000 3.035 252 T HA -0.023 4.326 4.350 -0.001 0.000 0.268 252 T C 1.858 176.625 174.700 0.112 0.000 1.109 252 T CA 0.388 62.531 62.100 0.072 0.000 1.119 252 T CB -0.064 68.697 68.868 -0.179 0.000 0.900 252 T HN 0.090 nan 8.240 nan 0.000 0.503 253 L N -0.726 120.562 121.223 0.109 0.000 2.023 253 L HA 0.092 4.431 4.340 -0.001 0.000 0.205 253 L C 2.427 179.361 176.870 0.107 0.000 1.073 253 L CA 1.634 56.518 54.840 0.072 0.000 0.745 253 L CB -0.623 41.444 42.059 0.013 0.000 0.900 253 L HN 0.301 nan 8.230 nan 0.000 0.435 254 Y N -0.186 120.150 120.300 0.061 0.000 2.151 254 Y HA -0.352 4.197 4.550 -0.001 0.000 0.284 254 Y C 2.078 177.782 175.900 -0.326 0.000 1.166 254 Y CA 1.787 59.758 58.100 -0.216 0.000 1.163 254 Y CB -0.464 37.291 38.460 -1.174 0.000 0.974 254 Y HN 0.147 nan 8.280 nan 0.000 0.511 255 Y N -0.549 119.803 120.300 0.086 0.000 2.583 255 Y HA 0.127 4.676 4.550 -0.001 0.000 0.293 255 Y C 2.306 178.175 175.900 -0.051 0.000 1.157 255 Y CA 0.439 58.551 58.100 0.019 0.000 1.315 255 Y CB -0.522 38.001 38.460 0.106 0.000 1.021 255 Y HN 0.269 nan 8.280 nan 0.000 0.536 256 A N -0.574 122.281 122.820 0.058 0.000 1.975 256 A HA -0.046 4.274 4.320 -0.001 0.000 0.215 256 A C 1.964 179.528 177.584 -0.034 0.000 1.170 256 A CA 1.253 53.305 52.037 0.025 0.000 0.656 256 A CB -0.263 18.750 19.000 0.021 0.000 0.821 256 A HN 0.416 nan 8.150 nan 0.000 0.449 257 M N -0.882 118.647 119.600 -0.118 0.000 2.615 257 M HA 0.073 4.552 4.480 -0.001 0.000 0.262 257 M C 1.924 178.084 176.300 -0.233 0.000 1.198 257 M CA 1.068 56.277 55.300 -0.152 0.000 1.165 257 M CB -0.009 32.494 32.600 -0.162 0.000 1.310 257 M HN 0.425 nan 8.290 nan 0.000 0.494 258 K N 1.547 121.682 120.400 -0.442 0.000 2.107 258 K HA -0.089 4.231 4.320 -0.001 0.000 0.211 258 K C 0.979 177.453 176.600 -0.210 0.000 1.049 258 K CA 1.640 57.613 56.287 -0.522 0.000 0.927 258 K CB -0.882 31.119 32.500 -0.833 0.000 0.714 258 K HN 0.263 nan 8.250 nan 0.000 0.452 259 G N -0.660 108.075 108.800 -0.109 0.000 2.594 259 G HA2 0.324 4.284 3.960 -0.001 0.000 0.243 259 G HA3 0.324 4.284 3.960 -0.001 0.000 0.243 259 G C 0.985 175.863 174.900 -0.037 0.000 1.229 259 G CA -0.166 44.913 45.100 -0.035 0.000 0.843 259 G HN 0.433 nan 8.290 nan 0.000 0.578 260 A N 1.495 124.306 122.820 -0.016 0.000 1.893 260 A HA -0.079 4.241 4.320 -0.001 0.000 0.222 260 A C 2.168 179.746 177.584 -0.011 0.000 1.309 260 A CA 2.713 54.742 52.037 -0.012 0.000 0.681 260 A CB -1.293 17.707 19.000 -0.001 0.000 0.842 260 A HN 1.309 nan 8.150 nan 0.000 0.468 261 G N -2.727 106.072 108.800 -0.002 0.000 3.022 261 G HA2 0.471 4.430 3.960 -0.001 0.000 0.157 261 G HA3 0.471 4.430 3.960 -0.001 0.000 0.157 261 G C -0.139 174.763 174.900 0.003 0.000 1.691 261 G CA 0.805 45.908 45.100 0.005 0.000 1.079 261 G HN 0.726 nan 8.290 nan 0.000 0.549 262 T N -0.522 114.044 114.554 0.020 0.000 2.942 262 T HA 0.366 4.715 4.350 -0.001 0.000 0.327 262 T C -1.947 172.782 174.700 0.049 0.000 1.360 262 T CA -0.526 61.590 62.100 0.028 0.000 1.055 262 T CB 2.152 71.050 68.868 0.050 0.000 1.261 262 T HN 0.381 nan 8.240 nan 0.000 0.485 263 D N 1.189 121.620 120.400 0.053 0.000 2.467 263 D HA 0.287 4.926 4.640 -0.001 0.000 0.220 263 D C 0.566 176.931 176.300 0.108 0.000 1.103 263 D CA -0.429 53.616 54.000 0.074 0.000 0.886 263 D CB 0.579 41.414 40.800 0.059 0.000 1.025 263 D HN 0.342 nan 8.370 nan 0.000 0.514 264 D N 1.268 121.750 120.400 0.137 0.000 2.178 264 D HA -0.171 4.468 4.640 -0.001 0.000 0.202 264 D C 1.454 177.891 176.300 0.228 0.000 0.974 264 D CA 0.797 54.916 54.000 0.198 0.000 0.841 264 D CB 0.003 40.887 40.800 0.141 0.000 0.953 264 D HN 0.697 nan 8.370 nan 0.000 0.478 265 H N 0.246 119.358 119.070 0.071 0.000 2.353 265 H HA -0.090 4.465 4.556 -0.001 0.000 0.300 265 H C 1.558 176.934 175.328 0.079 0.000 1.090 265 H CA 1.476 57.566 56.048 0.069 0.000 1.327 265 H CB 0.511 30.299 29.762 0.043 0.000 1.383 265 H HN -0.016 nan 8.280 nan 0.000 0.508 266 T N 1.234 115.827 114.554 0.065 0.000 2.896 266 T HA -0.098 4.251 4.350 -0.001 0.000 0.263 266 T C 1.966 176.688 174.700 0.038 0.000 1.050 266 T CA 0.677 62.764 62.100 -0.022 0.000 1.140 266 T CB -0.215 68.640 68.868 -0.022 0.000 0.877 266 T HN 0.120 nan 8.240 nan 0.000 0.457 267 L N 1.604 122.869 121.223 0.070 0.000 2.012 267 L HA -0.063 4.276 4.340 -0.001 0.000 0.210 267 L C 2.511 179.425 176.870 0.072 0.000 1.073 267 L CA 1.523 56.392 54.840 0.048 0.000 0.748 267 L CB -1.019 41.076 42.059 0.059 0.000 0.891 267 L HN 0.132 nan 8.230 nan 0.000 0.431 268 I N -0.452 120.211 120.570 0.155 0.000 2.113 268 I HA -0.242 3.927 4.170 -0.001 0.000 0.238 268 I C 2.872 179.097 176.117 0.179 0.000 1.070 268 I CA 1.628 63.035 61.300 0.177 0.000 1.332 268 I CB -1.220 36.928 38.000 0.247 0.000 1.044 268 I HN 0.494 nan 8.210 nan 0.000 0.402 269 R N 0.626 121.266 120.500 0.234 0.000 2.113 269 R HA -0.198 4.141 4.340 -0.001 0.000 0.244 269 R C 2.195 178.613 176.300 0.198 0.000 1.142 269 R CA 2.301 58.566 56.100 0.276 0.000 0.953 269 R CB -0.463 29.906 30.300 0.115 0.000 0.860 269 R HN 0.444 nan 8.270 nan 0.000 0.438 270 V N 0.183 120.153 119.914 0.094 0.000 2.379 270 V HA -0.201 3.919 4.120 -0.001 0.000 0.245 270 V C 2.554 178.678 176.094 0.050 0.000 1.044 270 V CA 1.526 63.862 62.300 0.060 0.000 1.036 270 V CB -0.297 31.531 31.823 0.010 0.000 0.664 270 V HN 0.252 nan 8.190 nan 0.000 0.453 271 I N -0.686 119.899 120.570 0.025 0.000 2.202 271 I HA -0.140 4.030 4.170 -0.001 0.000 0.242 271 I C 2.437 178.555 176.117 0.001 0.000 1.091 271 I CA 1.085 62.382 61.300 -0.005 0.000 1.368 271 I CB -0.785 37.190 38.000 -0.042 0.000 1.058 271 I HN 0.292 nan 8.210 nan 0.000 0.410 272 V N 1.311 121.227 119.914 0.003 0.000 2.237 272 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 272 V C 2.768 178.844 176.094 -0.030 0.000 1.046 272 V CA 2.423 64.682 62.300 -0.069 0.000 1.007 272 V CB -1.066 30.642 31.823 -0.192 0.000 0.638 272 V HN 0.722 nan 8.190 nan 0.000 0.445 273 S N 0.268 116.035 115.700 0.110 0.000 2.400 273 S HA -0.206 4.263 4.470 -0.001 0.000 0.232 273 S C 1.893 176.561 174.600 0.113 0.000 1.025 273 S CA 1.197 59.517 58.200 0.201 0.000 0.993 273 S CB -0.337 63.052 63.200 0.316 0.000 0.808 273 S HN 0.518 nan 8.310 nan 0.000 0.478 274 R N 1.125 121.673 120.500 0.080 0.000 2.334 274 R HA 0.237 4.577 4.340 -0.001 0.000 0.212 274 R C 2.466 178.796 176.300 0.050 0.000 0.897 274 R CA 0.798 56.938 56.100 0.067 0.000 1.056 274 R CB -0.601 29.738 30.300 0.065 0.000 1.046 274 R HN 0.728 nan 8.270 nan 0.000 0.513 275 S N 1.254 116.971 115.700 0.028 0.000 2.400 275 S HA -0.199 4.270 4.470 -0.001 0.000 0.234 275 S C 1.184 175.800 174.600 0.025 0.000 1.049 275 S CA 1.400 59.609 58.200 0.016 0.000 1.039 275 S CB -0.113 63.077 63.200 -0.016 0.000 0.856 275 S HN 0.413 nan 8.310 nan 0.000 0.465 276 E N -0.371 119.843 120.200 0.024 0.000 2.651 276 E HA 0.340 4.689 4.350 -0.001 0.000 0.208 276 E C 0.470 177.093 176.600 0.038 0.000 0.997 276 E CA -0.070 56.344 56.400 0.023 0.000 1.020 276 E CB 0.549 30.251 29.700 0.004 0.000 1.052 276 E HN 0.483 nan 8.360 nan 0.000 0.465 277 I N 0.745 121.348 120.570 0.055 0.000 3.818 277 I HA -0.001 4.168 4.170 -0.001 0.000 0.242 277 I C 0.461 176.628 176.117 0.082 0.000 1.111 277 I CA 0.769 62.108 61.300 0.064 0.000 1.576 277 I CB 0.225 38.267 38.000 0.069 0.000 1.572 277 I HN 0.227 nan 8.210 nan 0.000 0.450 278 D N -0.504 119.952 120.400 0.095 0.000 2.740 278 D HA 0.118 4.758 4.640 -0.001 0.000 0.305 278 D C 0.904 177.278 176.300 0.122 0.000 1.583 278 D CA -0.253 53.818 54.000 0.119 0.000 0.790 278 D CB -0.595 40.268 40.800 0.104 0.000 1.187 278 D HN 0.207 nan 8.370 nan 0.000 0.447 279 L N -0.335 120.958 121.223 0.116 0.000 2.362 279 L HA 0.213 4.552 4.340 -0.001 0.000 0.219 279 L C 1.305 178.249 176.870 0.124 0.000 1.134 279 L CA 1.148 56.044 54.840 0.093 0.000 0.807 279 L CB -0.636 41.464 42.059 0.068 0.000 0.927 279 L HN 0.209 nan 8.230 nan 0.000 0.447 280 F N 0.027 119.998 119.950 0.035 0.000 2.234 280 F HA -0.083 4.443 4.527 -0.001 0.000 0.296 280 F C 1.960 177.792 175.800 0.053 0.000 1.089 280 F CA 1.617 59.641 58.000 0.040 0.000 1.343 280 F CB -0.333 38.689 39.000 0.036 0.000 1.040 280 F HN 0.222 nan 8.300 nan 0.000 0.498 281 N N 0.102 118.792 118.700 -0.017 0.000 2.142 281 N HA -0.150 4.590 4.740 -0.001 0.000 0.186 281 N C 1.966 177.433 175.510 -0.071 0.000 1.023 281 N CA 1.980 54.978 53.050 -0.086 0.000 0.852 281 N CB -0.420 38.102 38.487 0.060 0.000 0.998 281 N HN 0.160 nan 8.380 nan 0.000 0.424 282 I N 0.796 121.367 120.570 0.001 0.000 2.264 282 I HA -0.188 3.981 4.170 -0.001 0.000 0.248 282 I C 2.328 178.471 176.117 0.043 0.000 1.111 282 I CA 1.173 62.499 61.300 0.043 0.000 1.382 282 I CB -1.022 37.007 38.000 0.049 0.000 1.060 282 I HN 0.259 nan 8.210 nan 0.000 0.418 283 R N 0.403 120.875 120.500 -0.048 0.000 2.073 283 R HA -0.171 4.169 4.340 -0.001 0.000 0.234 283 R C 2.450 178.742 176.300 -0.013 0.000 1.134 283 R CA 1.696 57.772 56.100 -0.040 0.000 0.952 283 R CB -0.366 29.866 30.300 -0.114 0.000 0.850 283 R HN 0.519 nan 8.270 nan 0.000 0.433 284 K N 0.400 120.700 120.400 -0.166 0.000 2.009 284 K HA -0.160 4.159 4.320 -0.001 0.000 0.210 284 K C 1.869 178.463 176.600 -0.009 0.000 1.049 284 K CA 1.337 57.552 56.287 -0.120 0.000 0.929 284 K CB -0.081 32.301 32.500 -0.197 0.000 0.714 284 K HN 0.153 nan 8.250 nan 0.000 0.440 285 E N 0.044 120.252 120.200 0.013 0.000 2.401 285 E HA -0.166 4.183 4.350 -0.001 0.000 0.199 285 E C 1.655 178.320 176.600 0.107 0.000 1.023 285 E CA 0.792 57.214 56.400 0.038 0.000 0.859 285 E CB -0.078 29.658 29.700 0.059 0.000 0.780 285 E HN 0.303 nan 8.360 nan 0.000 0.523 286 F N 0.922 120.908 119.950 0.060 0.000 2.317 286 F HA 0.039 4.565 4.527 -0.001 0.000 0.293 286 F C 2.449 178.357 175.800 0.181 0.000 1.085 286 F CA 0.626 58.756 58.000 0.217 0.000 1.390 286 F CB 0.211 39.317 39.000 0.177 0.000 1.077 286 F HN -0.183 nan 8.300 nan 0.000 0.517 287 R N 0.763 121.412 120.500 0.248 0.000 2.061 287 R HA -0.125 4.215 4.340 -0.001 0.000 0.230 287 R C 2.241 178.532 176.300 -0.015 0.000 1.140 287 R CA 1.535 57.716 56.100 0.135 0.000 0.940 287 R CB -0.311 30.053 30.300 0.105 0.000 0.839 287 R HN 0.211 nan 8.270 nan 0.000 0.429 288 K N 0.202 120.573 120.400 -0.049 0.000 2.034 288 K HA -0.196 4.124 4.320 -0.001 0.000 0.214 288 K C 1.739 178.203 176.600 -0.226 0.000 1.051 288 K CA 2.400 58.621 56.287 -0.109 0.000 0.931 288 K CB -0.205 32.238 32.500 -0.095 0.000 0.715 288 K HN 0.228 nan 8.250 nan 0.000 0.446 289 N N -1.179 117.290 118.700 -0.385 0.000 2.446 289 N HA 0.001 4.740 4.740 -0.001 0.000 0.179 289 N C 0.396 175.230 175.510 -1.126 0.000 1.054 289 N CA 0.627 53.229 53.050 -0.746 0.000 0.905 289 N CB 0.345 38.283 38.487 -0.915 0.000 0.973 289 N HN 0.065 nan 8.380 nan 0.000 0.448 290 F N -1.181 118.531 119.950 -0.398 0.000 2.798 290 F HA 0.506 5.032 4.527 -0.001 0.000 0.328 290 F C 1.299 176.973 175.800 -0.211 0.000 1.098 290 F CA -0.125 57.604 58.000 -0.451 0.000 1.172 290 F CB 0.255 38.757 39.000 -0.830 0.000 1.072 290 F HN -0.097 nan 8.300 nan 0.000 0.555 291 A N -0.611 122.186 122.820 -0.038 0.000 4.287 291 A HA -0.275 4.044 4.320 -0.001 0.000 0.258 291 A C 0.933 178.564 177.584 0.079 0.000 0.811 291 A CA 1.960 54.005 52.037 0.014 0.000 1.245 291 A CB -2.471 16.536 19.000 0.011 0.000 1.055 291 A HN 0.288 nan 8.150 nan 0.000 0.763 292 T N 0.879 115.523 114.554 0.150 0.000 2.944 292 T HA 0.611 4.960 4.350 -0.001 0.000 0.284 292 T C 0.358 175.243 174.700 0.309 0.000 1.010 292 T CA 0.089 62.313 62.100 0.206 0.000 1.025 292 T CB 1.629 70.646 68.868 0.249 0.000 1.079 292 T HN 1.369 nan 8.240 nan 0.000 0.516 293 S N 0.917 116.761 115.700 0.240 0.000 2.632 293 S HA 0.317 4.786 4.470 -0.001 0.000 0.271 293 S C 1.104 175.843 174.600 0.231 0.000 1.260 293 S CA -0.902 57.440 58.200 0.236 0.000 1.010 293 S CB 0.685 63.962 63.200 0.128 0.000 0.965 293 S HN 0.522 nan 8.310 nan 0.000 0.534 294 L N 1.189 122.447 121.223 0.059 0.000 2.046 294 L HA -0.001 4.338 4.340 -0.001 0.000 0.208 294 L C 1.950 178.759 176.870 -0.101 0.000 1.077 294 L CA 1.795 56.434 54.840 -0.335 0.000 0.747 294 L CB -1.526 40.262 42.059 -0.451 0.000 0.896 294 L HN 0.884 nan 8.230 nan 0.000 0.432 295 Y N 0.588 120.824 120.300 -0.106 0.000 1.974 295 Y HA -0.379 4.170 4.550 -0.001 0.000 0.255 295 Y C 2.810 178.675 175.900 -0.059 0.000 1.125 295 Y CA 2.322 60.378 58.100 -0.073 0.000 1.085 295 Y CB -0.941 37.500 38.460 -0.032 0.000 0.957 295 Y HN 0.294 nan 8.280 nan 0.000 0.484 296 S N 0.086 115.988 115.700 0.337 0.000 2.421 296 S HA -0.381 4.088 4.470 -0.001 0.000 0.239 296 S C 2.012 176.677 174.600 0.109 0.000 1.054 296 S CA 1.968 60.286 58.200 0.197 0.000 1.035 296 S CB -0.656 62.615 63.200 0.119 0.000 0.840 296 S HN 0.600 nan 8.310 nan 0.000 0.475 297 M N 0.935 120.581 119.600 0.076 0.000 2.156 297 M HA -0.042 4.438 4.480 -0.001 0.000 0.264 297 M C 2.055 178.322 176.300 -0.056 0.000 1.067 297 M CA 1.189 56.499 55.300 0.018 0.000 1.131 297 M CB -0.229 32.395 32.600 0.039 0.000 1.368 297 M HN 0.247 nan 8.290 nan 0.000 0.416 298 I N -0.254 120.251 120.570 -0.107 0.000 2.252 298 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 298 I C 2.363 178.404 176.117 -0.126 0.000 1.102 298 I CA 1.339 62.542 61.300 -0.161 0.000 1.385 298 I CB -1.462 36.390 38.000 -0.247 0.000 1.064 298 I HN 0.422 nan 8.210 nan 0.000 0.414 299 K N 0.672 121.025 120.400 -0.079 0.000 2.127 299 K HA -0.233 4.086 4.320 -0.001 0.000 0.208 299 K C 2.124 178.715 176.600 -0.015 0.000 1.047 299 K CA 1.832 58.103 56.287 -0.025 0.000 0.927 299 K CB -0.551 32.013 32.500 0.107 0.000 0.716 299 K HN 0.581 nan 8.250 nan 0.000 0.450 300 G N -0.919 107.874 108.800 -0.010 0.000 2.662 300 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.212 300 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.212 300 G C 0.749 175.636 174.900 -0.022 0.000 1.141 300 G CA 0.295 45.390 45.100 -0.009 0.000 0.797 300 G HN 0.238 nan 8.290 nan 0.000 0.531 301 D N -0.350 120.025 120.400 -0.041 0.000 2.327 301 D HA 0.123 4.763 4.640 -0.001 0.000 0.205 301 D C 1.669 177.960 176.300 -0.015 0.000 0.989 301 D CA 0.774 54.753 54.000 -0.035 0.000 0.873 301 D CB 0.517 41.285 40.800 -0.054 0.000 0.955 301 D HN 0.387 nan 8.370 nan 0.000 0.515 302 T N -2.536 111.990 114.554 -0.048 0.000 2.938 302 T HA 0.743 5.092 4.350 -0.001 0.000 0.285 302 T C 0.060 174.753 174.700 -0.011 0.000 1.028 302 T CA -0.571 61.509 62.100 -0.034 0.000 1.005 302 T CB 2.020 70.741 68.868 -0.246 0.000 1.157 302 T HN 0.002 nan 8.240 nan 0.000 0.550 303 S N -1.465 114.264 115.700 0.049 0.000 2.703 303 S HA 0.789 5.258 4.470 -0.001 0.000 0.273 303 S C 0.563 175.196 174.600 0.056 0.000 1.178 303 S CA -0.097 58.122 58.200 0.032 0.000 0.838 303 S CB 0.686 63.906 63.200 0.033 0.000 1.178 303 S HN 2.470 nan 8.310 nan 0.000 0.494 304 G N 1.166 109.968 108.800 0.004 0.000 2.569 304 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.259 304 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.259 304 G C 0.062 174.908 174.900 -0.089 0.000 1.263 304 G CA 0.694 45.773 45.100 -0.036 0.000 0.928 304 G HN 0.841 nan 8.290 nan 0.000 0.572 305 D N -1.032 119.241 120.400 -0.213 0.000 2.194 305 D HA -0.042 4.597 4.640 -0.001 0.000 0.204 305 D C 1.919 178.149 176.300 -0.117 0.000 0.964 305 D CA 1.646 55.404 54.000 -0.404 0.000 0.846 305 D CB -0.138 39.972 40.800 -1.149 0.000 0.962 305 D HN 0.398 nan 8.370 nan 0.000 0.490 306 Y N 2.820 123.080 120.300 -0.066 0.000 2.002 306 Y HA -0.330 4.219 4.550 -0.001 0.000 0.268 306 Y C 2.337 178.266 175.900 0.049 0.000 1.177 306 Y CA 1.922 60.111 58.100 0.149 0.000 1.111 306 Y CB -0.465 38.051 38.460 0.094 0.000 0.952 306 Y HN -0.152 nan 8.280 nan 0.000 0.491 307 K N 0.211 120.544 120.400 -0.112 0.000 2.103 307 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 307 K C 2.136 178.624 176.600 -0.186 0.000 1.048 307 K CA 1.747 57.893 56.287 -0.236 0.000 0.930 307 K CB -0.151 32.270 32.500 -0.132 0.000 0.716 307 K HN 0.235 nan 8.250 nan 0.000 0.444 308 K N 0.122 120.457 120.400 -0.109 0.000 2.057 308 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 308 K C 2.173 178.734 176.600 -0.066 0.000 1.049 308 K CA 1.269 57.501 56.287 -0.091 0.000 0.931 308 K CB -0.173 32.278 32.500 -0.082 0.000 0.714 308 K HN 0.283 nan 8.250 nan 0.000 0.440 309 A N 1.366 124.190 122.820 0.007 0.000 1.872 309 A HA -0.122 4.197 4.320 -0.001 0.000 0.214 309 A C 2.125 179.670 177.584 -0.065 0.000 1.187 309 A CA 0.856 52.922 52.037 0.047 0.000 0.614 309 A CB -0.493 18.640 19.000 0.220 0.000 0.826 309 A HN 0.093 nan 8.150 nan 0.000 0.442 310 L N 0.046 121.184 121.223 -0.142 0.000 1.990 310 L HA -0.195 4.144 4.340 -0.001 0.000 0.213 310 L C 2.508 179.229 176.870 -0.247 0.000 1.072 310 L CA 1.736 56.442 54.840 -0.223 0.000 0.755 310 L CB -1.163 40.673 42.059 -0.372 0.000 0.889 310 L HN 0.417 nan 8.230 nan 0.000 0.432 311 L N -1.630 119.404 121.223 -0.314 0.000 2.191 311 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 311 L C 2.370 179.051 176.870 -0.314 0.000 1.103 311 L CA 0.822 55.375 54.840 -0.477 0.000 0.769 311 L CB -0.407 41.291 42.059 -0.601 0.000 0.908 311 L HN 0.283 nan 8.230 nan 0.000 0.438 312 L N -1.154 119.969 121.223 -0.166 0.000 2.162 312 L HA -0.122 4.217 4.340 -0.001 0.000 0.205 312 L C 2.386 179.221 176.870 -0.058 0.000 1.086 312 L CA 0.639 55.433 54.840 -0.076 0.000 0.778 312 L CB -0.281 41.752 42.059 -0.044 0.000 0.928 312 L HN 0.202 nan 8.230 nan 0.000 0.446 313 L N -0.665 120.512 121.223 -0.076 0.000 2.056 313 L HA -0.258 4.082 4.340 -0.001 0.000 0.207 313 L C 2.887 179.730 176.870 -0.045 0.000 1.078 313 L CA 1.314 56.120 54.840 -0.057 0.000 0.749 313 L CB -0.436 41.582 42.059 -0.069 0.000 0.901 313 L HN 0.523 nan 8.230 nan 0.000 0.433 314 C N -0.026 119.224 119.300 -0.084 0.000 2.508 314 C HA 0.273 4.732 4.460 -0.001 0.000 0.280 314 C C 1.671 176.667 174.990 0.011 0.000 1.262 314 C CA 0.407 59.386 59.018 -0.065 0.000 1.706 314 C CB -1.209 26.442 27.740 -0.148 0.000 2.078 314 C HN 0.683 nan 8.230 nan 0.000 0.480 315 G N -0.784 108.018 108.800 0.004 0.000 2.877 315 G HA2 0.338 4.297 3.960 -0.001 0.000 0.279 315 G HA3 0.338 4.297 3.960 -0.001 0.000 0.279 315 G C 0.511 175.610 174.900 0.331 0.000 1.431 315 G CA 0.247 45.452 45.100 0.176 0.000 0.883 315 G HN 2.612 nan 8.290 nan 0.000 0.547 316 G N -1.069 107.907 108.800 0.293 0.000 2.587 316 G HA2 0.221 4.181 3.960 -0.001 0.000 0.245 316 G HA3 0.221 4.181 3.960 -0.001 0.000 0.245 316 G C -0.109 174.834 174.900 0.072 0.000 0.959 316 G CA 0.949 46.161 45.100 0.186 0.000 1.268 316 G HN 1.183 nan 8.290 nan 0.000 0.448 317 E N 1.469 121.538 120.200 -0.218 0.000 1.996 317 E HA 0.455 4.804 4.350 -0.001 0.000 0.280 317 E C 0.962 177.455 176.600 -0.180 0.000 1.092 317 E CA 0.483 56.596 56.400 -0.477 0.000 0.862 317 E CB 0.743 29.988 29.700 -0.760 0.000 1.066 317 E HN 0.881 nan 8.360 nan 0.000 0.396 318 D N 2.461 122.810 120.400 -0.085 0.000 4.428 318 D HA -0.139 4.500 4.640 -0.001 0.000 0.107 318 D C -0.661 175.654 176.300 0.025 0.000 0.396 318 D CA 0.828 54.815 54.000 -0.022 0.000 0.578 318 D CB -0.661 40.130 40.800 -0.014 0.000 1.639 318 D HN 0.426 nan 8.370 nan 0.000 0.034 319 D N 0.000 120.426 120.400 0.044 0.000 6.856 319 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 319 D CA 0.000 54.038 54.000 0.063 0.000 0.868 319 D CB 0.000 40.812 40.800 0.021 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683