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 1s9c_1_I DATA FIRST_RESID 7 DATA SEQUENCE FAGAIGQKLP PFSYAYTELE AIMYALGVGA SIKDPKDLKF IYEGSSDFSC DATA SEQUENCE LPTFGVIIGQ KSMMGGGLAE IPGLSINFAK VLHGEQYLEL YKPLPRAGKL DATA SEQUENCE KCEAVVADVL DKGSGVVIIM DVYSYSEKEL ICHNQFSLFL VGSGGFGGKR DATA SEQUENCE TSDKVKVAVA IPNRPPDAVL TDTTSLNQAA LYRLSGDWNP LHIDPNFASL DATA SEQUENCE AGFDKPILHG LCTFGFSARR VLQQFADNDV SRFKAVKARF AKPVYPGQTL DATA SEQUENCE QTEMWKEGNR IHFQTKVQET GDIVISNAYV DLA 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.621 175.800 -0.298 0.000 0.967 7 F CA 0.000 57.736 58.000 -0.440 0.000 1.383 7 F CB 0.000 38.696 39.000 -0.507 0.000 1.145 8 A N 0.433 123.156 122.820 -0.161 0.000 2.076 8 A HA 0.061 4.379 4.320 -0.002 0.000 0.220 8 A C 2.354 179.935 177.584 -0.005 0.000 1.160 8 A CA 1.986 54.010 52.037 -0.021 0.000 0.653 8 A CB -1.191 17.814 19.000 0.008 0.000 0.801 8 A HN 0.392 nan 8.150 nan 0.000 0.455 9 G N -1.382 107.390 108.800 -0.045 0.000 2.744 9 G HA2 0.224 4.182 3.960 -0.002 0.000 0.211 9 G HA3 0.224 4.182 3.960 -0.002 0.000 0.211 9 G C 1.076 175.967 174.900 -0.014 0.000 1.143 9 G CA 0.801 45.881 45.100 -0.032 0.000 0.788 9 G HN 0.777 nan 8.290 nan 0.000 0.534 10 A N 0.147 122.967 122.820 -0.001 0.000 2.423 10 A HA 0.439 4.758 4.320 -0.002 0.000 0.246 10 A C 1.732 179.348 177.584 0.055 0.000 1.278 10 A CA -0.391 51.661 52.037 0.024 0.000 0.903 10 A CB -0.148 18.870 19.000 0.030 0.000 0.997 10 A HN 0.307 nan 8.150 nan 0.000 0.510 11 I N -0.552 120.052 120.570 0.057 0.000 3.102 11 I HA -0.191 3.978 4.170 -0.002 0.000 0.278 11 I C 1.696 177.852 176.117 0.066 0.000 1.316 11 I CA 1.573 62.915 61.300 0.071 0.000 1.425 11 I CB 0.045 38.086 38.000 0.069 0.000 1.073 11 I HN 0.496 nan 8.210 nan 0.000 0.503 12 G N -0.889 107.945 108.800 0.056 0.000 3.601 12 G HA2 -0.000 3.959 3.960 -0.002 0.000 0.192 12 G HA3 -0.000 3.959 3.960 -0.002 0.000 0.192 12 G C 0.167 175.100 174.900 0.055 0.000 1.184 12 G CA -0.321 44.813 45.100 0.058 0.000 0.891 12 G HN 0.103 nan 8.290 nan 0.000 0.706 13 Q N 2.580 122.407 119.800 0.046 0.000 2.293 13 Q HA 0.374 4.713 4.340 -0.002 0.000 0.263 13 Q C 0.766 176.801 176.000 0.058 0.000 1.002 13 Q CA -0.257 55.571 55.803 0.043 0.000 0.910 13 Q CB 0.535 29.289 28.738 0.027 0.000 1.185 13 Q HN 0.560 nan 8.270 nan 0.000 0.401 14 K N 2.962 123.401 120.400 0.065 0.000 2.219 14 K HA 0.259 4.578 4.320 -0.002 0.000 0.258 14 K C -0.527 176.122 176.600 0.081 0.000 1.008 14 K CA -0.435 55.904 56.287 0.087 0.000 0.928 14 K CB 0.562 33.117 32.500 0.092 0.000 0.983 14 K HN 0.465 nan 8.250 nan 0.000 0.484 15 L N 1.135 122.421 121.223 0.104 0.000 2.375 15 L HA 0.349 4.688 4.340 -0.002 0.000 0.268 15 L C -2.086 174.857 176.870 0.122 0.000 1.058 15 L CA -2.704 52.196 54.840 0.099 0.000 0.803 15 L CB 1.025 43.144 42.059 0.100 0.000 1.212 15 L HN 0.522 nan 8.230 nan 0.000 0.451 16 P HA 0.034 nan 4.420 nan 0.000 0.262 16 P C -2.310 175.105 177.300 0.192 0.000 1.182 16 P CA -0.561 62.606 63.100 0.113 0.000 0.761 16 P CB -0.247 31.502 31.700 0.083 0.000 0.795 17 P HA 0.112 nan 4.420 nan 0.000 0.269 17 P C -0.878 176.582 177.300 0.266 0.000 1.215 17 P CA 0.285 63.489 63.100 0.173 0.000 0.780 17 P CB 0.364 32.106 31.700 0.070 0.000 0.898 18 F N -1.552 118.443 119.950 0.075 0.000 2.715 18 F HA 0.738 5.265 4.527 -0.000 0.000 0.318 18 F C -1.141 174.719 175.800 0.100 0.000 1.141 18 F CA -1.211 56.833 58.000 0.074 0.000 0.950 18 F CB 1.007 40.048 39.000 0.068 0.000 1.374 18 F HN 0.416 nan 8.300 nan 0.000 0.477 19 S N 0.052 115.875 115.700 0.204 0.000 2.549 19 S HA 0.664 5.133 4.470 -0.002 0.000 0.280 19 S C -2.119 172.650 174.600 0.281 0.000 1.109 19 S CA -0.621 57.633 58.200 0.089 0.000 0.905 19 S CB 1.786 65.024 63.200 0.064 0.000 1.081 19 S HN 1.001 nan 8.310 nan 0.000 0.477 20 Y N 1.540 121.918 120.300 0.131 0.000 2.331 20 Y HA 0.675 5.223 4.550 -0.003 0.000 0.334 20 Y C -0.430 175.587 175.900 0.194 0.000 0.960 20 Y CA -0.431 57.789 58.100 0.200 0.000 1.130 20 Y CB 1.359 39.948 38.460 0.214 0.000 1.164 20 Y HN 1.170 nan 8.280 nan 0.000 0.458 21 A N 6.052 128.737 122.820 -0.226 0.000 2.350 21 A HA 0.806 5.125 4.320 -0.002 0.000 0.324 21 A C -1.916 175.574 177.584 -0.157 0.000 1.118 21 A CA -0.488 51.471 52.037 -0.129 0.000 0.783 21 A CB 0.751 19.684 19.000 -0.112 0.000 1.236 21 A HN 0.874 nan 8.150 nan 0.000 0.457 22 Y N -0.965 119.326 120.300 -0.016 0.000 2.670 22 Y HA 0.824 5.374 4.550 -0.001 0.000 0.334 22 Y C -0.110 175.837 175.900 0.078 0.000 1.185 22 Y CA -0.412 57.728 58.100 0.067 0.000 1.053 22 Y CB 0.876 39.560 38.460 0.373 0.000 1.298 22 Y HN 0.892 nan 8.280 nan 0.000 0.459 23 T N -2.615 112.104 114.554 0.274 0.000 2.773 23 T HA 0.376 4.724 4.350 -0.002 0.000 0.278 23 T C 0.195 175.031 174.700 0.226 0.000 1.011 23 T CA -0.498 61.688 62.100 0.142 0.000 1.014 23 T CB 1.655 70.552 68.868 0.049 0.000 1.293 23 T HN 0.648 nan 8.240 nan 0.000 0.554 24 E N -0.114 120.146 120.200 0.099 0.000 2.171 24 E HA -0.043 4.306 4.350 -0.002 0.000 0.197 24 E C 1.775 178.429 176.600 0.090 0.000 0.997 24 E CA 0.953 57.398 56.400 0.075 0.000 0.810 24 E CB -0.493 29.043 29.700 -0.272 0.000 0.738 24 E HN 0.519 nan 8.360 nan 0.000 0.467 25 L N 1.294 122.555 121.223 0.063 0.000 1.956 25 L HA -0.245 4.094 4.340 -0.002 0.000 0.216 25 L C 1.729 178.658 176.870 0.098 0.000 1.073 25 L CA 2.029 56.912 54.840 0.072 0.000 0.762 25 L CB -0.577 41.522 42.059 0.066 0.000 0.889 25 L HN -0.067 nan 8.230 nan 0.000 0.433 26 E N 0.244 120.527 120.200 0.138 0.000 2.171 26 E HA -0.207 4.142 4.350 -0.002 0.000 0.197 26 E C 2.126 178.741 176.600 0.024 0.000 0.997 26 E CA 1.530 58.036 56.400 0.177 0.000 0.810 26 E CB -0.724 29.187 29.700 0.351 0.000 0.738 26 E HN 0.679 nan 8.360 nan 0.000 0.467 27 A N 0.570 123.285 122.820 -0.175 0.000 1.855 27 A HA -0.129 4.190 4.320 -0.002 0.000 0.215 27 A C 2.277 179.815 177.584 -0.076 0.000 1.191 27 A CA 1.298 53.047 52.037 -0.480 0.000 0.613 27 A CB -0.664 18.134 19.000 -0.337 0.000 0.829 27 A HN 0.207 nan 8.150 nan 0.000 0.442 28 I N -0.906 119.722 120.570 0.096 0.000 2.264 28 I HA -0.311 3.857 4.170 -0.002 0.000 0.248 28 I C 2.735 178.905 176.117 0.087 0.000 1.111 28 I CA 1.820 63.206 61.300 0.143 0.000 1.382 28 I CB -0.304 37.802 38.000 0.177 0.000 1.060 28 I HN 0.417 nan 8.210 nan 0.000 0.418 29 M N -0.345 119.306 119.600 0.084 0.000 2.159 29 M HA -0.281 4.198 4.480 -0.002 0.000 0.263 29 M C 2.449 178.792 176.300 0.070 0.000 1.063 29 M CA 1.957 57.299 55.300 0.069 0.000 1.110 29 M CB -0.259 32.389 32.600 0.080 0.000 1.374 29 M HN 0.250 nan 8.290 nan 0.000 0.411 30 Y N 0.430 120.723 120.300 -0.013 0.000 2.133 30 Y HA -0.183 4.367 4.550 -0.001 0.000 0.287 30 Y C 2.228 178.116 175.900 -0.020 0.000 1.134 30 Y CA 1.810 59.917 58.100 0.012 0.000 1.133 30 Y CB -0.738 37.800 38.460 0.131 0.000 0.987 30 Y HN 0.257 nan 8.280 nan 0.000 0.502 31 A N 0.710 123.507 122.820 -0.039 0.000 1.892 31 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 31 A C 2.375 179.822 177.584 -0.228 0.000 1.188 31 A CA 2.159 54.085 52.037 -0.185 0.000 0.631 31 A CB -1.302 17.674 19.000 -0.041 0.000 0.822 31 A HN 0.586 nan 8.150 nan 0.000 0.447 32 L N -0.947 120.210 121.223 -0.110 0.000 2.017 32 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 32 L C 2.777 179.567 176.870 -0.133 0.000 1.073 32 L CA 1.244 56.028 54.840 -0.092 0.000 0.745 32 L CB -0.841 41.205 42.059 -0.023 0.000 0.894 32 L HN 0.516 nan 8.230 nan 0.000 0.432 33 G N -1.430 107.299 108.800 -0.118 0.000 2.559 33 G HA2 -0.142 3.816 3.960 -0.002 0.000 0.216 33 G HA3 -0.142 3.816 3.960 -0.002 0.000 0.216 33 G C 1.258 176.081 174.900 -0.127 0.000 1.126 33 G CA 0.410 45.478 45.100 -0.053 0.000 0.778 33 G HN 0.249 nan 8.290 nan 0.000 0.543 34 V N -0.423 119.237 119.914 -0.423 0.000 3.376 34 V HA 0.496 4.614 4.120 -0.002 0.000 0.313 34 V C 1.645 176.920 176.094 -1.365 0.000 1.393 34 V CA 1.173 63.032 62.300 -0.734 0.000 1.125 34 V CB 0.177 31.458 31.823 -0.904 0.000 1.037 34 V HN 0.634 nan 8.190 nan 0.000 0.440 35 G N 0.304 108.530 108.800 -0.956 0.000 2.391 35 G HA2 -0.127 3.831 3.960 -0.002 0.000 0.204 35 G HA3 -0.127 3.831 3.960 -0.002 0.000 0.204 35 G C 0.590 175.254 174.900 -0.393 0.000 1.012 35 G CA -0.014 44.521 45.100 -0.941 0.000 0.651 35 G HN 1.221 nan 8.290 nan 0.000 0.494 36 A N 0.311 122.926 122.820 -0.341 0.000 2.587 36 A HA 0.559 4.878 4.320 -0.002 0.000 0.235 36 A C 0.681 178.226 177.584 -0.064 0.000 1.044 36 A CA 1.830 53.780 52.037 -0.145 0.000 0.754 36 A CB 0.323 19.277 19.000 -0.075 0.000 0.968 36 A HN 1.860 nan 8.150 nan 0.000 0.509 37 S N 1.109 116.800 115.700 -0.014 0.000 2.541 37 S HA 0.471 4.940 4.470 -0.002 0.000 0.280 37 S C 0.574 175.184 174.600 0.016 0.000 1.112 37 S CA -0.191 58.010 58.200 0.002 0.000 0.925 37 S CB 0.911 64.113 63.200 0.004 0.000 1.067 37 S HN 1.188 nan 8.310 nan 0.000 0.479 38 I N 2.269 122.846 120.570 0.013 0.000 3.444 38 I HA 0.227 4.396 4.170 -0.002 0.000 0.287 38 I C 1.784 177.901 176.117 -0.001 0.000 1.302 38 I CA 0.480 61.784 61.300 0.006 0.000 1.368 38 I CB -0.184 37.812 38.000 -0.006 0.000 1.048 38 I HN 0.600 nan 8.210 nan 0.000 0.487 39 K N 1.532 121.933 120.400 0.002 0.000 2.211 39 K HA -0.162 4.157 4.320 -0.002 0.000 0.203 39 K C 0.405 177.004 176.600 -0.001 0.000 1.050 39 K CA 0.989 57.276 56.287 -0.000 0.000 0.945 39 K CB 0.075 32.577 32.500 0.004 0.000 0.732 39 K HN 0.402 nan 8.250 nan 0.000 0.451 40 D N 0.115 120.517 120.400 0.003 0.000 2.373 40 D HA 0.147 4.786 4.640 -0.002 0.000 0.227 40 D C -2.078 174.222 176.300 0.000 0.000 1.091 40 D CA -2.672 51.329 54.000 0.002 0.000 0.840 40 D CB 1.854 42.659 40.800 0.009 0.000 1.060 40 D HN -0.140 nan 8.370 nan 0.000 0.502 41 P HA -0.157 nan 4.420 nan 0.000 0.216 41 P C 0.890 178.177 177.300 -0.022 0.000 1.150 41 P CA 1.403 64.495 63.100 -0.014 0.000 0.843 41 P CB 0.274 31.965 31.700 -0.016 0.000 0.787 42 K N -0.930 119.456 120.400 -0.023 0.000 2.280 42 K HA -0.135 4.184 4.320 -0.002 0.000 0.202 42 K C 1.177 177.734 176.600 -0.071 0.000 1.047 42 K CA 1.121 57.380 56.287 -0.046 0.000 0.942 42 K CB -0.431 32.055 32.500 -0.023 0.000 0.739 42 K HN 0.160 nan 8.250 nan 0.000 0.457 43 D N 0.685 121.085 120.400 -0.001 0.000 2.347 43 D HA -0.060 4.578 4.640 -0.002 0.000 0.215 43 D C 1.482 177.788 176.300 0.009 0.000 0.976 43 D CA 0.244 54.288 54.000 0.073 0.000 0.884 43 D CB 0.059 40.928 40.800 0.116 0.000 0.915 43 D HN -0.012 nan 8.370 nan 0.000 0.526 44 L N 1.202 122.415 121.223 -0.017 0.000 2.189 44 L HA -0.164 4.174 4.340 -0.002 0.000 0.214 44 L C 1.988 178.866 176.870 0.013 0.000 1.097 44 L CA 1.539 56.401 54.840 0.037 0.000 0.764 44 L CB -0.309 41.775 42.059 0.041 0.000 0.900 44 L HN -0.100 nan 8.230 nan 0.000 0.436 45 K N -1.369 118.895 120.400 -0.227 0.000 2.209 45 K HA -0.183 4.136 4.320 -0.002 0.000 0.204 45 K C 1.308 177.568 176.600 -0.567 0.000 1.048 45 K CA 1.629 57.642 56.287 -0.457 0.000 0.940 45 K CB -0.115 31.898 32.500 -0.811 0.000 0.729 45 K HN 0.369 nan 8.250 nan 0.000 0.451 46 F N -0.507 119.397 119.950 -0.076 0.000 2.704 46 F HA 0.256 4.782 4.527 -0.003 0.000 0.304 46 F C 1.413 177.237 175.800 0.041 0.000 1.094 46 F CA -0.162 57.740 58.000 -0.163 0.000 1.275 46 F CB 0.354 39.257 39.000 -0.160 0.000 1.073 46 F HN -0.083 nan 8.300 nan 0.000 0.586 47 I N -1.966 118.771 120.570 0.278 0.000 3.790 47 I HA 0.020 4.188 4.170 -0.002 0.000 0.305 47 I C -0.387 175.940 176.117 0.349 0.000 1.253 47 I CA 0.225 61.687 61.300 0.270 0.000 1.355 47 I CB 0.407 38.506 38.000 0.165 0.000 1.137 47 I HN -0.114 nan 8.210 nan 0.000 0.435 48 Y N 3.989 124.415 120.300 0.210 0.000 2.356 48 Y HA 0.205 4.754 4.550 -0.001 0.000 0.334 48 Y C 1.371 177.311 175.900 0.067 0.000 0.958 48 Y CA -1.888 56.276 58.100 0.107 0.000 1.196 48 Y CB 0.651 39.143 38.460 0.053 0.000 1.137 48 Y HN 0.120 nan 8.280 nan 0.000 0.485 49 E N 2.922 122.854 120.200 -0.446 0.000 2.204 49 E HA -0.110 4.239 4.350 -0.002 0.000 0.195 49 E C 1.565 177.618 176.600 -0.912 0.000 0.990 49 E CA 1.279 57.035 56.400 -1.073 0.000 0.821 49 E CB -0.628 28.582 29.700 -0.817 0.000 0.750 49 E HN 0.893 nan 8.360 nan 0.000 0.477 50 G N 1.093 109.011 108.800 -1.470 0.000 2.471 50 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.219 50 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.219 50 G C 0.887 175.287 174.900 -0.833 0.000 1.125 50 G CA 0.446 44.728 45.100 -1.363 0.000 0.775 50 G HN 0.338 nan 8.290 nan 0.000 0.548 51 S N 0.480 115.771 115.700 -0.683 0.000 2.546 51 S HA 0.162 4.630 4.470 -0.002 0.000 0.290 51 S C 2.002 176.567 174.600 -0.059 0.000 1.290 51 S CA 0.479 58.622 58.200 -0.095 0.000 1.069 51 S CB 0.720 63.972 63.200 0.087 0.000 0.846 51 S HN 0.475 nan 8.310 nan 0.000 0.495 52 S N 2.834 118.519 115.700 -0.025 0.000 2.474 52 S HA -0.074 4.394 4.470 -0.002 0.000 0.235 52 S C 1.146 175.747 174.600 0.002 0.000 0.997 52 S CA 0.972 59.162 58.200 -0.016 0.000 0.949 52 S CB -0.128 63.066 63.200 -0.011 0.000 0.766 52 S HN 0.780 nan 8.310 nan 0.000 0.517 53 D N 0.227 120.624 120.400 -0.005 0.000 2.350 53 D HA 0.184 4.823 4.640 -0.002 0.000 0.213 53 D C -0.001 176.267 176.300 -0.054 0.000 1.031 53 D CA -0.809 53.166 54.000 -0.041 0.000 0.861 53 D CB -0.384 40.364 40.800 -0.086 0.000 0.926 53 D HN 0.382 nan 8.370 nan 0.000 0.520 54 F N 1.704 121.574 119.950 -0.134 0.000 2.500 54 F HA -0.085 4.440 4.527 -0.003 0.000 0.409 54 F C 0.030 175.786 175.800 -0.073 0.000 0.982 54 F CA 0.612 58.536 58.000 -0.126 0.000 1.163 54 F CB 0.255 39.180 39.000 -0.125 0.000 0.942 54 F HN -0.262 nan 8.300 nan 0.000 0.535 55 S N 4.747 119.913 115.700 -0.889 0.000 2.627 55 S HA 0.486 4.955 4.470 -0.002 0.000 0.283 55 S C -1.176 173.040 174.600 -0.640 0.000 1.127 55 S CA -0.888 56.995 58.200 -0.527 0.000 0.863 55 S CB 1.638 64.731 63.200 -0.177 0.000 1.121 55 S HN 0.869 nan 8.310 nan 0.000 0.479 56 C N 2.578 121.698 119.300 -0.300 0.000 2.350 56 C HA 0.618 5.076 4.460 -0.002 0.000 0.348 56 C C -0.003 174.895 174.990 -0.153 0.000 1.260 56 C CA -0.792 58.073 59.018 -0.255 0.000 1.966 56 C CB -1.156 26.488 27.740 -0.161 0.000 2.380 56 C HN 0.806 nan 8.230 nan 0.000 0.535 57 L N 7.655 128.761 121.223 -0.196 0.000 2.453 57 L HA 0.204 4.542 4.340 -0.002 0.000 0.272 57 L C -1.171 175.555 176.870 -0.239 0.000 1.182 57 L CA -0.928 53.739 54.840 -0.288 0.000 0.858 57 L CB 0.709 42.582 42.059 -0.311 0.000 1.120 57 L HN 0.593 nan 8.230 nan 0.000 0.474 58 P HA -0.217 nan 4.420 nan 0.000 0.215 58 P C 1.394 178.470 177.300 -0.374 0.000 1.163 58 P CA 1.659 64.464 63.100 -0.491 0.000 0.894 58 P CB -0.026 30.966 31.700 -1.179 0.000 0.791 59 T N -4.385 109.940 114.554 -0.382 0.000 3.155 59 T HA -0.132 4.216 4.350 -0.002 0.000 0.264 59 T C 1.391 175.974 174.700 -0.195 0.000 1.160 59 T CA 0.189 62.204 62.100 -0.141 0.000 1.075 59 T CB -1.383 67.495 68.868 0.016 0.000 0.921 59 T HN -0.035 nan 8.240 nan 0.000 0.533 60 F N 2.664 122.311 119.950 -0.506 0.000 2.408 60 F HA 0.220 4.746 4.527 -0.003 0.000 0.300 60 F C 2.125 177.603 175.800 -0.538 0.000 1.090 60 F CA 0.234 57.721 58.000 -0.855 0.000 1.427 60 F CB -0.727 37.876 39.000 -0.661 0.000 1.070 60 F HN 0.265 nan 8.300 nan 0.000 0.549 61 G N -0.258 108.327 108.800 -0.359 0.000 2.471 61 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.219 61 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.219 61 G C 1.702 176.416 174.900 -0.309 0.000 1.125 61 G CA 0.989 45.904 45.100 -0.308 0.000 0.775 61 G HN 0.332 nan 8.290 nan 0.000 0.548 62 V N 0.904 120.656 119.914 -0.271 0.000 2.515 62 V HA -0.095 4.024 4.120 -0.002 0.000 0.250 62 V C 2.656 178.651 176.094 -0.166 0.000 1.058 62 V CA 1.148 63.359 62.300 -0.150 0.000 1.064 62 V CB -0.243 31.565 31.823 -0.024 0.000 0.675 62 V HN 0.405 nan 8.190 nan 0.000 0.461 63 I N -0.628 119.638 120.570 -0.507 0.000 2.439 63 I HA -0.169 3.999 4.170 -0.002 0.000 0.251 63 I C 2.234 177.853 176.117 -0.829 0.000 1.139 63 I CA 1.391 62.295 61.300 -0.661 0.000 1.438 63 I CB -0.130 37.279 38.000 -0.985 0.000 1.085 63 I HN 0.253 nan 8.210 nan 0.000 0.427 64 I N 0.672 120.710 120.570 -0.886 0.000 2.179 64 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 64 I C 2.319 178.325 176.117 -0.185 0.000 1.088 64 I CA 1.789 62.688 61.300 -0.668 0.000 1.357 64 I CB -0.576 37.211 38.000 -0.354 0.000 1.051 64 I HN 0.237 nan 8.210 nan 0.000 0.409 65 G N -0.853 107.932 108.800 -0.024 0.000 3.042 65 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.212 65 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.212 65 G C 1.377 176.419 174.900 0.237 0.000 1.166 65 G CA -0.180 45.061 45.100 0.235 0.000 0.767 65 G HN 0.365 nan 8.290 nan 0.000 0.546 66 Q N 0.462 120.309 119.800 0.077 0.000 2.245 66 Q HA 0.055 4.394 4.340 -0.002 0.000 0.201 66 Q C 2.105 177.937 176.000 -0.281 0.000 0.955 66 Q CA 0.571 56.284 55.803 -0.150 0.000 0.870 66 Q CB -0.125 28.601 28.738 -0.020 0.000 0.945 66 Q HN 0.424 nan 8.270 nan 0.000 0.461 67 K N 0.429 120.708 120.400 -0.202 0.000 2.589 67 K HA -0.106 4.212 4.320 -0.002 0.000 0.195 67 K C 1.041 177.270 176.600 -0.619 0.000 1.042 67 K CA 1.259 57.349 56.287 -0.329 0.000 0.940 67 K CB 0.042 32.426 32.500 -0.193 0.000 0.776 67 K HN 0.263 nan 8.250 nan 0.000 0.487 68 S N -1.318 114.022 115.700 -0.599 0.000 2.632 68 S HA 0.058 4.526 4.470 -0.002 0.000 0.237 68 S C 1.224 175.578 174.600 -0.410 0.000 1.037 68 S CA -0.607 57.277 58.200 -0.527 0.000 1.009 68 S CB 0.119 63.057 63.200 -0.437 0.000 0.974 68 S HN 0.296 nan 8.310 nan 0.000 0.544 69 M N 1.866 121.134 119.600 -0.553 0.000 2.633 69 M HA 0.351 4.830 4.480 -0.002 0.000 0.226 69 M C -0.306 175.802 176.300 -0.321 0.000 1.137 69 M CA 0.333 55.274 55.300 -0.599 0.000 1.020 69 M CB -0.403 31.545 32.600 -1.087 0.000 1.675 69 M HN 0.390 nan 8.290 nan 0.000 0.500 70 M N -2.341 117.105 119.600 -0.257 0.000 2.821 70 M HA 0.437 4.916 4.480 -0.002 0.000 0.294 70 M C 1.524 177.728 176.300 -0.160 0.000 1.195 70 M CA -0.337 54.857 55.300 -0.176 0.000 0.784 70 M CB 0.148 32.650 32.600 -0.163 0.000 1.755 70 M HN 0.041 nan 8.290 nan 0.000 0.477 71 G N 0.361 109.041 108.800 -0.199 0.000 2.529 71 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.219 71 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.219 71 G C 1.238 176.055 174.900 -0.137 0.000 1.177 71 G CA 1.464 46.449 45.100 -0.193 0.000 0.773 71 G HN 0.924 nan 8.290 nan 0.000 0.573 72 G N 0.830 109.535 108.800 -0.158 0.000 2.599 72 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.219 72 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.219 72 G C 1.811 176.639 174.900 -0.120 0.000 1.193 72 G CA 1.683 46.705 45.100 -0.130 0.000 0.778 72 G HN 0.738 nan 8.290 nan 0.000 0.589 73 G N 0.569 109.272 108.800 -0.161 0.000 2.434 73 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.214 73 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.214 73 G C 1.400 176.251 174.900 -0.082 0.000 1.202 73 G CA 0.398 45.410 45.100 -0.146 0.000 0.788 73 G HN 0.414 nan 8.290 nan 0.000 0.539 74 L N 1.555 122.732 121.223 -0.076 0.000 2.855 74 L HA 0.253 4.592 4.340 -0.002 0.000 0.257 74 L C 2.137 179.009 176.870 0.004 0.000 1.206 74 L CA 0.045 54.871 54.840 -0.024 0.000 1.042 74 L CB -0.091 41.963 42.059 -0.008 0.000 1.321 74 L HN 0.361 nan 8.230 nan 0.000 0.417 75 A N -0.550 122.264 122.820 -0.010 0.000 2.026 75 A HA 0.079 4.398 4.320 -0.002 0.000 0.198 75 A C 1.417 178.997 177.584 -0.006 0.000 1.390 75 A CA -0.152 51.886 52.037 0.002 0.000 0.915 75 A CB 0.199 19.195 19.000 -0.006 0.000 0.974 75 A HN 0.405 nan 8.150 nan 0.000 0.477 76 E N 0.632 120.825 120.200 -0.012 0.000 2.528 76 E HA 0.175 4.524 4.350 -0.002 0.000 0.237 76 E C -0.938 175.663 176.600 0.001 0.000 1.408 76 E CA 0.125 56.521 56.400 -0.006 0.000 1.571 76 E CB -0.351 29.346 29.700 -0.005 0.000 1.395 76 E HN 0.522 nan 8.360 nan 0.000 0.438 77 I N 2.775 123.343 120.570 -0.003 0.000 2.437 77 I HA 0.152 4.321 4.170 -0.002 0.000 0.279 77 I C -1.952 174.151 176.117 -0.023 0.000 1.028 77 I CA -2.558 58.742 61.300 -0.001 0.000 1.142 77 I CB 1.392 39.399 38.000 0.012 0.000 1.266 77 I HN -0.113 nan 8.210 nan 0.000 0.461 78 P HA -0.082 nan 4.420 nan 0.000 0.180 78 P C 0.803 178.066 177.300 -0.063 0.000 1.169 78 P CA 0.995 64.073 63.100 -0.036 0.000 1.228 78 P CB -0.062 31.625 31.700 -0.022 0.000 1.668 79 G N 0.534 109.281 108.800 -0.088 0.000 3.302 79 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.216 79 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.216 79 G C -0.125 174.647 174.900 -0.212 0.000 1.008 79 G CA -0.541 44.477 45.100 -0.138 0.000 0.852 79 G HN 0.350 nan 8.290 nan 0.000 0.485 80 L N 2.154 123.261 121.223 -0.194 0.000 2.399 80 L HA 0.663 5.001 4.340 -0.002 0.000 0.266 80 L C 0.521 177.307 176.870 -0.139 0.000 1.114 80 L CA -0.066 54.622 54.840 -0.252 0.000 0.804 80 L CB 1.731 43.703 42.059 -0.145 0.000 1.146 80 L HN 0.351 nan 8.230 nan 0.000 0.451 81 S N 2.458 118.081 115.700 -0.129 0.000 2.524 81 S HA 0.555 5.024 4.470 -0.002 0.000 0.227 81 S C -0.737 173.875 174.600 0.020 0.000 1.304 81 S CA -0.776 57.398 58.200 -0.042 0.000 1.185 81 S CB 0.128 63.295 63.200 -0.055 0.000 1.104 81 S HN 0.436 nan 8.310 nan 0.000 0.475 82 I N 2.582 123.193 120.570 0.068 0.000 2.677 82 I HA 0.436 4.604 4.170 -0.002 0.000 0.305 82 I C 0.327 176.509 176.117 0.108 0.000 0.988 82 I CA -0.871 60.499 61.300 0.117 0.000 1.260 82 I CB 1.102 39.192 38.000 0.151 0.000 1.410 82 I HN 0.561 nan 8.210 nan 0.000 0.523 83 N N 3.692 122.434 118.700 0.070 0.000 2.976 83 N HA 0.149 4.887 4.740 -0.002 0.000 0.255 83 N C 0.663 176.115 175.510 -0.097 0.000 1.312 83 N CA -0.665 52.358 53.050 -0.045 0.000 0.897 83 N CB 0.125 38.567 38.487 -0.076 0.000 1.184 83 N HN 0.516 nan 8.380 nan 0.000 0.497 84 F N 1.589 121.592 119.950 0.089 0.000 2.135 84 F HA -0.250 4.276 4.527 -0.002 0.000 0.300 84 F C 1.694 177.582 175.800 0.146 0.000 1.074 84 F CA 1.375 59.433 58.000 0.097 0.000 1.262 84 F CB -1.035 38.007 39.000 0.070 0.000 1.013 84 F HN 0.322 nan 8.300 nan 0.000 0.489 85 A N 0.001 122.378 122.820 -0.739 0.000 2.272 85 A HA -0.073 4.246 4.320 -0.002 0.000 0.213 85 A C 1.782 179.355 177.584 -0.019 0.000 1.183 85 A CA 1.189 53.087 52.037 -0.232 0.000 0.719 85 A CB -0.557 18.235 19.000 -0.347 0.000 0.771 85 A HN 0.516 nan 8.150 nan 0.000 0.484 86 K N -0.647 119.754 120.400 0.001 0.000 2.483 86 K HA 0.230 4.549 4.320 -0.002 0.000 0.206 86 K C -0.555 176.127 176.600 0.136 0.000 1.086 86 K CA 0.073 56.394 56.287 0.057 0.000 1.052 86 K CB 0.980 33.492 32.500 0.019 0.000 0.904 86 K HN 0.202 nan 8.250 nan 0.000 0.557 87 V N 3.608 123.625 119.914 0.170 0.000 2.334 87 V HA 0.269 4.388 4.120 -0.002 0.000 0.267 87 V C 0.314 176.546 176.094 0.230 0.000 1.040 87 V CA -0.438 61.982 62.300 0.200 0.000 0.866 87 V CB 0.452 32.394 31.823 0.198 0.000 1.019 87 V HN 0.083 nan 8.190 nan 0.000 0.468 88 L N 3.763 125.151 121.223 0.275 0.000 2.375 88 L HA 0.510 4.848 4.340 -0.002 0.000 0.268 88 L C 0.300 177.355 176.870 0.308 0.000 1.058 88 L CA -0.701 54.304 54.840 0.274 0.000 0.803 88 L CB 1.021 43.237 42.059 0.262 0.000 1.212 88 L HN 0.596 nan 8.230 nan 0.000 0.451 89 H N 0.312 119.471 119.070 0.149 0.000 2.741 89 H HA 0.177 4.732 4.556 -0.002 0.000 0.282 89 H C 0.788 176.275 175.328 0.266 0.000 1.122 89 H CA -0.278 55.871 56.048 0.168 0.000 1.293 89 H CB 1.226 30.999 29.762 0.018 0.000 1.415 89 H HN 0.797 nan 8.280 nan 0.000 0.472 90 G N 3.743 112.865 108.800 0.537 0.000 2.395 90 G HA2 -0.053 3.905 3.960 -0.002 0.000 0.214 90 G HA3 -0.053 3.905 3.960 -0.002 0.000 0.214 90 G C 0.013 175.148 174.900 0.393 0.000 1.177 90 G CA 0.261 45.606 45.100 0.407 0.000 0.794 90 G HN 0.599 nan 8.290 nan 0.000 0.532 91 E N -1.819 118.581 120.200 0.333 0.000 2.446 91 E HA 0.578 4.927 4.350 -0.002 0.000 0.276 91 E C -1.560 175.069 176.600 0.048 0.000 0.969 91 E CA -0.785 55.590 56.400 -0.042 0.000 0.800 91 E CB 2.030 31.706 29.700 -0.040 0.000 1.341 91 E HN 0.042 nan 8.360 nan 0.000 0.460 92 Q N 0.869 120.523 119.800 -0.243 0.000 2.377 92 Q HA 0.453 4.792 4.340 -0.002 0.000 0.279 92 Q C -2.298 173.599 176.000 -0.173 0.000 1.049 92 Q CA -0.806 54.866 55.803 -0.219 0.000 0.825 92 Q CB 1.727 30.141 28.738 -0.540 0.000 1.401 92 Q HN 0.590 nan 8.270 nan 0.000 0.404 93 Y N 3.385 123.502 120.300 -0.305 0.000 2.433 93 Y HA 0.728 5.276 4.550 -0.003 0.000 0.337 93 Y C -2.384 173.354 175.900 -0.271 0.000 1.026 93 Y CA -1.023 56.937 58.100 -0.233 0.000 1.037 93 Y CB 1.551 39.878 38.460 -0.223 0.000 1.245 93 Y HN 0.751 nan 8.280 nan 0.000 0.443 94 L N 5.459 126.238 121.223 -0.739 0.000 2.431 94 L HA 0.630 4.969 4.340 -0.002 0.000 0.266 94 L C -1.682 174.822 176.870 -0.610 0.000 0.978 94 L CA -0.388 54.161 54.840 -0.485 0.000 0.822 94 L CB 2.237 44.196 42.059 -0.167 0.000 1.310 94 L HN 0.775 nan 8.230 nan 0.000 0.409 95 E N 4.396 124.427 120.200 -0.282 0.000 2.256 95 E HA 0.511 4.860 4.350 -0.002 0.000 0.268 95 E C -1.796 174.830 176.600 0.044 0.000 0.877 95 E CA -0.647 55.673 56.400 -0.133 0.000 0.757 95 E CB 1.549 31.263 29.700 0.022 0.000 1.183 95 E HN 0.726 nan 8.360 nan 0.000 0.418 96 L N 5.518 126.750 121.223 0.015 0.000 2.283 96 L HA 0.297 4.635 4.340 -0.002 0.000 0.281 96 L C -0.028 176.888 176.870 0.077 0.000 1.033 96 L CA -0.591 54.316 54.840 0.112 0.000 0.848 96 L CB 0.417 42.541 42.059 0.108 0.000 1.226 96 L HN 0.732 nan 8.230 nan 0.000 0.429 97 Y N 1.364 121.715 120.300 0.086 0.000 2.439 97 Y HA 0.055 4.604 4.550 -0.001 0.000 0.292 97 Y C 0.704 176.650 175.900 0.077 0.000 1.130 97 Y CA 0.525 58.677 58.100 0.087 0.000 1.254 97 Y CB 0.078 38.591 38.460 0.088 0.000 1.000 97 Y HN 0.404 nan 8.280 nan 0.000 0.554 98 K N -0.844 119.689 120.400 0.221 0.000 2.542 98 K HA 0.300 4.618 4.320 -0.002 0.000 0.259 98 K C -2.997 173.680 176.600 0.129 0.000 0.932 98 K CA -2.093 54.285 56.287 0.152 0.000 0.820 98 K CB 2.191 34.779 32.500 0.146 0.000 1.345 98 K HN -0.324 nan 8.250 nan 0.000 0.432 99 P HA -0.029 nan 4.420 nan 0.000 0.262 99 P C -0.669 176.696 177.300 0.108 0.000 1.182 99 P CA 0.151 63.307 63.100 0.094 0.000 0.761 99 P CB 0.387 32.135 31.700 0.080 0.000 0.795 100 L N 6.018 127.306 121.223 0.108 0.000 2.410 100 L HA 0.196 4.534 4.340 -0.002 0.000 0.273 100 L C -1.326 175.653 176.870 0.181 0.000 1.152 100 L CA -1.711 53.228 54.840 0.164 0.000 0.855 100 L CB -0.208 41.950 42.059 0.166 0.000 1.129 100 L HN 0.303 nan 8.230 nan 0.000 0.463 101 P HA 0.021 nan 4.420 nan 0.000 0.270 101 P C -0.004 177.459 177.300 0.270 0.000 1.223 101 P CA -0.506 62.712 63.100 0.197 0.000 0.785 101 P CB 0.454 32.243 31.700 0.148 0.000 0.923 102 R N 0.691 121.323 120.500 0.220 0.000 2.339 102 R HA 0.347 4.685 4.340 -0.002 0.000 0.199 102 R C 0.299 176.785 176.300 0.310 0.000 1.018 102 R CA 0.243 56.533 56.100 0.318 0.000 1.036 102 R CB -0.232 30.271 30.300 0.338 0.000 0.899 102 R HN 0.513 nan 8.270 nan 0.000 0.473 103 A N -0.994 121.916 122.820 0.151 0.000 2.489 103 A HA 0.590 4.908 4.320 -0.002 0.000 0.293 103 A C -0.621 176.699 177.584 -0.441 0.000 1.004 103 A CA -0.418 51.491 52.037 -0.214 0.000 0.626 103 A CB 0.655 19.603 19.000 -0.087 0.000 1.345 103 A HN 0.519 nan 8.150 nan 0.000 0.447 104 G N -0.375 108.020 108.800 -0.676 0.000 2.368 104 G HA2 0.509 4.467 3.960 -0.002 0.000 0.302 104 G HA3 0.509 4.467 3.960 -0.002 0.000 0.302 104 G C -1.673 173.025 174.900 -0.337 0.000 1.329 104 G CA -0.516 44.352 45.100 -0.386 0.000 0.935 104 G HN 0.801 nan 8.290 nan 0.000 0.590 105 K N -0.573 119.752 120.400 -0.125 0.000 2.259 105 K HA 0.832 5.151 4.320 -0.002 0.000 0.252 105 K C -0.629 175.994 176.600 0.039 0.000 0.936 105 K CA -0.616 55.651 56.287 -0.035 0.000 0.810 105 K CB 2.163 34.646 32.500 -0.029 0.000 1.143 105 K HN 0.428 nan 8.250 nan 0.000 0.427 106 L N 1.509 122.787 121.223 0.092 0.000 2.393 106 L HA 0.499 4.838 4.340 -0.002 0.000 0.260 106 L C -0.910 175.992 176.870 0.053 0.000 1.002 106 L CA -0.948 53.953 54.840 0.101 0.000 0.818 106 L CB 2.236 44.388 42.059 0.156 0.000 1.369 106 L HN 0.468 nan 8.230 nan 0.000 0.412 107 K N 1.318 121.745 120.400 0.045 0.000 2.235 107 K HA 0.654 4.973 4.320 -0.002 0.000 0.266 107 K C -1.521 175.046 176.600 -0.055 0.000 0.980 107 K CA -0.367 55.911 56.287 -0.014 0.000 0.849 107 K CB 1.353 33.870 32.500 0.029 0.000 1.098 107 K HN 0.661 nan 8.250 nan 0.000 0.445 108 C N 3.161 122.233 119.300 -0.381 0.000 2.493 108 C HA 0.494 4.953 4.460 -0.002 0.000 0.326 108 C C -0.866 173.934 174.990 -0.316 0.000 1.200 108 C CA -0.807 57.906 59.018 -0.509 0.000 1.739 108 C CB 0.945 27.913 27.740 -1.288 0.000 2.300 108 C HN 0.824 nan 8.230 nan 0.000 0.500 109 E N 1.047 121.274 120.200 0.044 0.000 2.244 109 E HA 0.571 4.920 4.350 -0.002 0.000 0.260 109 E C -0.618 176.157 176.600 0.291 0.000 0.884 109 E CA -0.124 56.392 56.400 0.195 0.000 0.777 109 E CB 1.832 31.675 29.700 0.239 0.000 1.197 109 E HN 0.830 nan 8.360 nan 0.000 0.416 110 A N 2.426 125.430 122.820 0.305 0.000 2.252 110 A HA 0.843 5.162 4.320 -0.002 0.000 0.305 110 A C -0.395 177.322 177.584 0.223 0.000 1.097 110 A CA -0.407 51.795 52.037 0.274 0.000 0.849 110 A CB 0.891 20.038 19.000 0.245 0.000 1.142 110 A HN 0.372 nan 8.150 nan 0.000 0.499 111 V N -0.903 119.130 119.914 0.197 0.000 3.225 111 V HA 0.275 4.394 4.120 -0.002 0.000 0.293 111 V C -0.902 175.279 176.094 0.146 0.000 1.405 111 V CA -0.592 61.808 62.300 0.168 0.000 1.038 111 V CB 1.944 33.888 31.823 0.203 0.000 1.123 111 V HN 0.669 nan 8.190 nan 0.000 0.447 112 V N 2.307 122.293 119.914 0.119 0.000 2.180 112 V HA 0.329 4.448 4.120 -0.002 0.000 0.265 112 V C 1.451 177.612 176.094 0.112 0.000 1.214 112 V CA 0.590 62.956 62.300 0.111 0.000 1.130 112 V CB 0.375 32.253 31.823 0.091 0.000 1.266 112 V HN 1.149 nan 8.190 nan 0.000 0.473 113 A N 1.546 124.444 122.820 0.129 0.000 2.067 113 A HA -0.185 4.134 4.320 -0.002 0.000 0.224 113 A C 1.076 178.719 177.584 0.099 0.000 1.172 113 A CA 2.298 54.406 52.037 0.119 0.000 0.662 113 A CB -0.131 18.948 19.000 0.133 0.000 0.814 113 A HN 0.696 nan 8.150 nan 0.000 0.468 114 D N -4.587 115.874 120.400 0.101 0.000 2.879 114 D HA 0.454 5.093 4.640 -0.002 0.000 0.346 114 D C -1.935 174.429 176.300 0.107 0.000 1.390 114 D CA 0.023 54.081 54.000 0.096 0.000 0.838 114 D CB 1.190 42.042 40.800 0.087 0.000 1.416 114 D HN 0.130 nan 8.370 nan 0.000 0.493 115 V N 1.072 121.055 119.914 0.115 0.000 2.882 115 V HA 0.442 4.561 4.120 -0.002 0.000 0.295 115 V C -0.787 175.396 176.094 0.149 0.000 1.273 115 V CA -0.558 61.823 62.300 0.135 0.000 0.949 115 V CB 1.910 33.840 31.823 0.178 0.000 1.071 115 V HN 0.423 nan 8.190 nan 0.000 0.432 116 L N 3.334 124.618 121.223 0.101 0.000 2.277 116 L HA 0.849 5.188 4.340 -0.002 0.000 0.254 116 L C -1.307 175.530 176.870 -0.055 0.000 1.044 116 L CA -0.808 54.061 54.840 0.048 0.000 0.842 116 L CB 2.324 44.393 42.059 0.018 0.000 1.422 116 L HN 0.735 nan 8.230 nan 0.000 0.422 117 D N -0.366 119.893 120.400 -0.236 0.000 2.593 117 D HA 0.272 4.910 4.640 -0.002 0.000 0.251 117 D C -0.879 175.262 176.300 -0.266 0.000 1.140 117 D CA -0.733 53.012 54.000 -0.425 0.000 0.855 117 D CB 1.879 42.035 40.800 -1.074 0.000 1.267 117 D HN 0.193 nan 8.370 nan 0.000 0.532 118 K N 2.076 122.365 120.400 -0.185 0.000 2.778 118 K HA 0.403 4.722 4.320 -0.002 0.000 0.238 118 K C 1.217 177.798 176.600 -0.032 0.000 1.233 118 K CA -0.159 56.103 56.287 -0.040 0.000 1.195 118 K CB 0.220 32.812 32.500 0.153 0.000 1.743 118 K HN 0.863 nan 8.250 nan 0.000 0.418 119 G N 1.404 110.141 108.800 -0.106 0.000 3.024 119 G HA2 -0.479 3.480 3.960 -0.002 0.000 0.339 119 G HA3 -0.479 3.480 3.960 -0.002 0.000 0.339 119 G C 1.268 176.133 174.900 -0.058 0.000 1.200 119 G CA 1.145 46.201 45.100 -0.075 0.000 0.968 119 G HN 0.409 nan 8.290 nan 0.000 0.593 120 S N 0.946 116.656 115.700 0.016 0.000 2.398 120 S HA 0.164 4.633 4.470 -0.002 0.000 0.220 120 S C 1.645 176.233 174.600 -0.020 0.000 1.038 120 S CA 2.462 60.685 58.200 0.040 0.000 1.080 120 S CB -1.072 62.203 63.200 0.124 0.000 1.039 120 S HN 1.917 nan 8.310 nan 0.000 0.419 121 G N -0.366 108.406 108.800 -0.047 0.000 2.642 121 G HA2 0.566 4.525 3.960 -0.002 0.000 0.291 121 G HA3 0.566 4.525 3.960 -0.002 0.000 0.291 121 G C -1.081 173.462 174.900 -0.596 0.000 1.345 121 G CA 0.036 44.873 45.100 -0.438 0.000 1.043 121 G HN 0.814 nan 8.290 nan 0.000 0.528 122 V N -0.832 118.638 119.914 -0.740 0.000 2.735 122 V HA 0.685 4.804 4.120 -0.002 0.000 0.310 122 V C -0.844 174.933 176.094 -0.528 0.000 1.061 122 V CA -0.703 61.282 62.300 -0.525 0.000 0.913 122 V CB 1.911 33.455 31.823 -0.464 0.000 1.005 122 V HN 0.532 nan 8.190 nan 0.000 0.428 123 V N 7.712 127.467 119.914 -0.265 0.000 2.394 123 V HA 0.500 4.618 4.120 -0.002 0.000 0.282 123 V C 0.108 176.204 176.094 0.003 0.000 1.031 123 V CA -0.335 61.916 62.300 -0.083 0.000 0.881 123 V CB 1.221 33.071 31.823 0.044 0.000 0.982 123 V HN 0.881 nan 8.190 nan 0.000 0.451 124 I N 3.790 124.388 120.570 0.046 0.000 2.378 124 I HA 0.659 4.828 4.170 -0.002 0.000 0.291 124 I C -0.762 175.422 176.117 0.113 0.000 0.992 124 I CA -0.416 60.935 61.300 0.085 0.000 1.154 124 I CB 1.481 39.538 38.000 0.095 0.000 1.315 124 I HN 0.452 nan 8.210 nan 0.000 0.448 125 I N 7.330 127.970 120.570 0.116 0.000 2.328 125 I HA 0.368 4.537 4.170 -0.002 0.000 0.287 125 I C -0.405 175.798 176.117 0.143 0.000 1.012 125 I CA -0.392 60.987 61.300 0.132 0.000 1.195 125 I CB 1.667 39.734 38.000 0.113 0.000 1.350 125 I HN 0.672 nan 8.210 nan 0.000 0.464 126 M N 6.358 126.061 119.600 0.172 0.000 2.101 126 M HA 0.350 4.829 4.480 -0.002 0.000 0.340 126 M C -1.032 175.409 176.300 0.236 0.000 1.057 126 M CA -0.342 55.066 55.300 0.180 0.000 0.984 126 M CB 0.786 33.467 32.600 0.135 0.000 1.560 126 M HN 0.378 nan 8.290 nan 0.000 0.435 127 D N 3.300 123.833 120.400 0.220 0.000 2.210 127 D HA 0.429 5.068 4.640 -0.002 0.000 0.249 127 D C -1.179 175.219 176.300 0.163 0.000 1.062 127 D CA 0.092 54.223 54.000 0.218 0.000 0.891 127 D CB 2.232 43.172 40.800 0.233 0.000 1.186 127 D HN 0.462 nan 8.370 nan 0.000 0.432 128 V N 3.414 123.368 119.914 0.066 0.000 2.612 128 V HA 0.369 4.487 4.120 -0.002 0.000 0.301 128 V C -1.892 174.150 176.094 -0.087 0.000 1.059 128 V CA -0.578 61.791 62.300 0.116 0.000 0.886 128 V CB 0.839 32.824 31.823 0.270 0.000 1.007 128 V HN 0.354 nan 8.190 nan 0.000 0.426 129 Y N 3.513 123.865 120.300 0.086 0.000 2.342 129 Y HA 0.742 5.291 4.550 -0.001 0.000 0.334 129 Y C 0.783 176.521 175.900 -0.271 0.000 1.067 129 Y CA -0.513 57.501 58.100 -0.144 0.000 1.128 129 Y CB 2.215 40.496 38.460 -0.298 0.000 1.200 129 Y HN 0.658 nan 8.280 nan 0.000 0.464 130 S N 3.006 118.550 115.700 -0.261 0.000 2.498 130 S HA 0.565 5.034 4.470 -0.002 0.000 0.317 130 S C -1.393 173.008 174.600 -0.331 0.000 1.090 130 S CA -0.838 57.243 58.200 -0.198 0.000 1.089 130 S CB 0.226 63.385 63.200 -0.068 0.000 0.997 130 S HN 0.421 nan 8.310 nan 0.000 0.470 131 Y N 0.390 120.694 120.300 0.008 0.000 2.528 131 Y HA 0.549 5.099 4.550 -0.000 0.000 0.335 131 Y C 1.552 177.462 175.900 0.017 0.000 1.093 131 Y CA -0.937 57.167 58.100 0.007 0.000 1.134 131 Y CB 1.402 39.853 38.460 -0.016 0.000 1.253 131 Y HN 0.607 nan 8.280 nan 0.000 0.478 132 S N 0.399 116.206 115.700 0.178 0.000 2.384 132 S HA 0.087 4.555 4.470 -0.002 0.000 0.217 132 S C -0.487 174.166 174.600 0.088 0.000 1.041 132 S CA 0.844 59.112 58.200 0.113 0.000 0.948 132 S CB -0.097 63.159 63.200 0.093 0.000 0.872 132 S HN 0.779 nan 8.310 nan 0.000 0.512 133 E N 0.230 120.480 120.200 0.084 0.000 3.198 133 E HA 0.155 4.504 4.350 -0.002 0.000 0.350 133 E C -1.252 175.374 176.600 0.043 0.000 1.074 133 E CA -0.526 55.901 56.400 0.044 0.000 0.666 133 E CB -0.750 28.967 29.700 0.028 0.000 1.304 133 E HN 0.255 nan 8.360 nan 0.000 0.459 134 K N 1.802 122.221 120.400 0.032 0.000 3.619 134 K HA -0.210 4.109 4.320 -0.002 0.000 0.275 134 K C -0.960 175.680 176.600 0.067 0.000 0.993 134 K CA 1.332 57.636 56.287 0.029 0.000 0.787 134 K CB -1.031 31.478 32.500 0.015 0.000 1.431 134 K HN 0.744 nan 8.250 nan 0.000 0.451 135 E N 0.692 120.965 120.200 0.121 0.000 3.198 135 E HA 0.008 4.356 4.350 -0.002 0.000 0.350 135 E C -1.405 175.298 176.600 0.171 0.000 1.074 135 E CA -0.514 55.965 56.400 0.132 0.000 0.666 135 E CB 0.531 30.291 29.700 0.099 0.000 1.304 135 E HN 0.223 nan 8.360 nan 0.000 0.459 136 L N 4.410 125.726 121.223 0.156 0.000 2.513 136 L HA 0.203 4.541 4.340 -0.002 0.000 0.272 136 L C 0.124 176.930 176.870 -0.106 0.000 1.187 136 L CA 1.000 55.773 54.840 -0.112 0.000 0.895 136 L CB 0.244 42.133 42.059 -0.285 0.000 1.147 136 L HN 0.714 nan 8.230 nan 0.000 0.483 137 I N 3.435 123.937 120.570 -0.113 0.000 3.136 137 I HA 0.078 4.247 4.170 -0.002 0.000 0.262 137 I C 0.395 176.600 176.117 0.146 0.000 1.132 137 I CA 0.630 61.962 61.300 0.052 0.000 1.450 137 I CB 0.388 38.435 38.000 0.078 0.000 1.315 137 I HN 0.771 nan 8.210 nan 0.000 0.460 138 C N -1.351 117.987 119.300 0.064 0.000 3.090 138 C HA 0.567 5.026 4.460 -0.002 0.000 0.305 138 C C -0.512 174.571 174.990 0.155 0.000 1.292 138 C CA -0.703 58.435 59.018 0.201 0.000 1.482 138 C CB 1.327 29.133 27.740 0.111 0.000 1.897 138 C HN 0.416 nan 8.230 nan 0.000 0.469 139 H N 1.966 121.126 119.070 0.150 0.000 2.609 139 H HA 0.517 5.072 4.556 -0.002 0.000 0.344 139 H C -1.283 174.046 175.328 0.002 0.000 1.040 139 H CA -0.313 55.729 56.048 -0.011 0.000 1.216 139 H CB 1.126 30.989 29.762 0.168 0.000 1.529 139 H HN 0.796 nan 8.280 nan 0.000 0.519 140 N N 3.843 122.477 118.700 -0.111 0.000 2.321 140 N HA 0.093 4.832 4.740 -0.002 0.000 0.299 140 N C -1.170 174.216 175.510 -0.207 0.000 1.048 140 N CA -0.482 52.428 53.050 -0.232 0.000 0.836 140 N CB 2.603 41.047 38.487 -0.072 0.000 1.269 140 N HN 0.654 nan 8.380 nan 0.000 0.486 141 Q N 2.800 122.450 119.800 -0.250 0.000 2.464 141 Q HA 0.296 4.634 4.340 -0.002 0.000 0.256 141 Q C -1.345 174.632 176.000 -0.039 0.000 1.020 141 Q CA -0.567 55.211 55.803 -0.042 0.000 0.716 141 Q CB 0.406 29.103 28.738 -0.068 0.000 1.230 141 Q HN 0.390 nan 8.270 nan 0.000 0.494 142 F N 1.037 121.014 119.950 0.046 0.000 2.438 142 F HA 0.202 4.728 4.527 -0.003 0.000 0.356 142 F C 0.847 176.696 175.800 0.081 0.000 1.099 142 F CA -0.218 57.813 58.000 0.053 0.000 1.185 142 F CB 1.575 40.534 39.000 -0.070 0.000 1.115 142 F HN 0.243 nan 8.300 nan 0.000 0.526 143 S N 5.859 121.742 115.700 0.305 0.000 2.461 143 S HA 0.642 5.111 4.470 -0.002 0.000 0.322 143 S C -0.708 174.078 174.600 0.310 0.000 1.063 143 S CA -0.663 57.691 58.200 0.256 0.000 1.120 143 S CB -0.293 63.033 63.200 0.209 0.000 0.968 143 S HN 0.543 nan 8.310 nan 0.000 0.467 144 L N 4.339 125.702 121.223 0.235 0.000 2.344 144 L HA 0.668 5.007 4.340 -0.002 0.000 0.272 144 L C -0.701 176.321 176.870 0.254 0.000 1.035 144 L CA -0.957 54.021 54.840 0.231 0.000 0.807 144 L CB 1.280 43.420 42.059 0.136 0.000 1.237 144 L HN 0.614 nan 8.230 nan 0.000 0.442 145 F N 2.582 122.605 119.950 0.121 0.000 2.499 145 F HA 0.517 5.043 4.527 -0.002 0.000 0.333 145 F C -1.022 174.821 175.800 0.072 0.000 1.138 145 F CA -0.623 57.429 58.000 0.086 0.000 0.945 145 F CB 1.259 40.315 39.000 0.094 0.000 1.181 145 F HN 0.149 nan 8.300 nan 0.000 0.435 146 L N 7.003 128.115 121.223 -0.186 0.000 2.265 146 L HA 0.423 4.761 4.340 -0.002 0.000 0.288 146 L C -0.255 176.535 176.870 -0.133 0.000 1.058 146 L CA -0.672 54.125 54.840 -0.071 0.000 0.809 146 L CB 1.338 43.340 42.059 -0.095 0.000 1.179 146 L HN 0.498 nan 8.230 nan 0.000 0.429 147 V N 1.828 121.807 119.914 0.109 0.000 2.637 147 V HA 0.609 4.728 4.120 -0.002 0.000 0.296 147 V C 1.237 177.352 176.094 0.036 0.000 1.046 147 V CA 0.300 62.695 62.300 0.158 0.000 1.066 147 V CB 0.346 32.272 31.823 0.172 0.000 0.968 147 V HN 1.020 nan 8.190 nan 0.000 0.483 148 G N 2.693 111.513 108.800 0.033 0.000 2.623 148 G HA2 -0.420 3.539 3.960 -0.002 0.000 0.241 148 G HA3 -0.420 3.539 3.960 -0.002 0.000 0.241 148 G C 1.335 176.220 174.900 -0.024 0.000 1.114 148 G CA 1.620 46.724 45.100 0.006 0.000 0.682 148 G HN 1.445 nan 8.290 nan 0.000 0.524 149 S N 0.850 116.520 115.700 -0.050 0.000 2.470 149 S HA -0.046 4.423 4.470 -0.002 0.000 0.255 149 S C 2.087 176.660 174.600 -0.045 0.000 1.058 149 S CA 2.500 60.671 58.200 -0.048 0.000 1.310 149 S CB -1.227 61.856 63.200 -0.194 0.000 1.222 149 S HN 1.996 nan 8.310 nan 0.000 0.431 150 G N -1.132 107.559 108.800 -0.181 0.000 2.608 150 G HA2 0.339 4.297 3.960 -0.002 0.000 0.291 150 G HA3 0.339 4.297 3.960 -0.002 0.000 0.291 150 G C 0.785 175.716 174.900 0.052 0.000 1.306 150 G CA 0.226 45.350 45.100 0.040 0.000 1.085 150 G HN 1.676 nan 8.290 nan 0.000 0.619 151 G N -2.679 106.094 108.800 -0.046 0.000 2.161 151 G HA2 0.110 4.068 3.960 -0.002 0.000 0.140 151 G HA3 0.110 4.068 3.960 -0.002 0.000 0.140 151 G C 0.227 175.153 174.900 0.044 0.000 1.040 151 G CA 0.502 45.575 45.100 -0.044 0.000 0.735 151 G HN 1.054 nan 8.290 nan 0.000 0.496 152 F N -0.386 119.561 119.950 -0.005 0.000 2.705 152 F HA 0.789 5.314 4.527 -0.002 0.000 0.163 152 F C 1.385 177.192 175.800 0.011 0.000 1.132 152 F CA -0.475 57.537 58.000 0.021 0.000 0.927 152 F CB -0.128 38.906 39.000 0.057 0.000 2.137 152 F HN 0.326 nan 8.300 nan 0.000 0.649 153 G N -0.388 108.535 108.800 0.205 0.000 4.876 153 G HA2 0.478 4.437 3.960 -0.002 0.000 0.219 153 G HA3 0.478 4.437 3.960 -0.002 0.000 0.219 153 G C -0.003 174.962 174.900 0.109 0.000 0.877 153 G CA -0.053 45.077 45.100 0.051 0.000 0.718 153 G HN 0.904 nan 8.290 nan 0.000 0.518 154 G N 0.874 109.651 108.800 -0.039 0.000 2.580 154 G HA2 0.546 4.505 3.960 -0.002 0.000 0.225 154 G HA3 0.546 4.505 3.960 -0.002 0.000 0.225 154 G C 0.268 175.172 174.900 0.007 0.000 1.521 154 G CA -0.484 44.696 45.100 0.132 0.000 1.068 154 G HN 0.617 nan 8.290 nan 0.000 0.564 155 K N -1.388 119.021 120.400 0.016 0.000 2.295 155 K HA 0.588 4.906 4.320 -0.002 0.000 0.239 155 K C 0.634 177.220 176.600 -0.024 0.000 0.991 155 K CA -1.135 55.152 56.287 -0.001 0.000 0.845 155 K CB 2.219 34.735 32.500 0.027 0.000 1.197 155 K HN 0.147 nan 8.250 nan 0.000 0.441 156 R N 0.352 120.839 120.500 -0.021 0.000 2.140 156 R HA 0.022 4.361 4.340 -0.002 0.000 0.213 156 R C 0.575 176.874 176.300 -0.001 0.000 1.059 156 R CA 1.200 57.287 56.100 -0.021 0.000 1.000 156 R CB 0.085 30.372 30.300 -0.021 0.000 0.910 156 R HN 0.947 nan 8.270 nan 0.000 0.455 157 T N -2.477 112.081 114.554 0.007 0.000 2.905 157 T HA 0.503 4.852 4.350 -0.002 0.000 0.283 157 T C -0.827 173.887 174.700 0.024 0.000 1.031 157 T CA -0.533 61.576 62.100 0.015 0.000 1.002 157 T CB 1.909 70.784 68.868 0.011 0.000 1.200 157 T HN 0.006 nan 8.240 nan 0.000 0.560 158 S N -0.020 115.696 115.700 0.027 0.000 2.592 158 S HA 0.280 4.749 4.470 -0.002 0.000 0.275 158 S C -0.301 174.317 174.600 0.029 0.000 1.169 158 S CA -0.455 57.766 58.200 0.034 0.000 0.958 158 S CB 1.159 64.385 63.200 0.045 0.000 1.095 158 S HN 0.856 nan 8.310 nan 0.000 0.471 159 D N 3.305 123.723 120.400 0.030 0.000 2.324 159 D HA 0.087 4.726 4.640 -0.002 0.000 0.235 159 D C 0.697 177.016 176.300 0.031 0.000 1.095 159 D CA -0.061 53.955 54.000 0.026 0.000 0.871 159 D CB 0.251 41.066 40.800 0.025 0.000 0.906 159 D HN 0.458 nan 8.370 nan 0.000 0.522 160 K N 0.095 120.519 120.400 0.039 0.000 2.354 160 K HA 0.116 4.435 4.320 -0.002 0.000 0.194 160 K C 0.492 177.116 176.600 0.041 0.000 1.038 160 K CA -0.115 56.203 56.287 0.051 0.000 1.052 160 K CB 1.575 34.117 32.500 0.069 0.000 0.861 160 K HN -0.011 nan 8.250 nan 0.000 0.535 161 V N 2.256 122.184 119.914 0.022 0.000 2.439 161 V HA 0.188 4.307 4.120 -0.002 0.000 0.282 161 V C -0.678 175.385 176.094 -0.052 0.000 1.039 161 V CA -0.859 61.437 62.300 -0.006 0.000 0.913 161 V CB 1.002 32.835 31.823 0.016 0.000 0.983 161 V HN 0.030 nan 8.190 nan 0.000 0.460 162 K N 6.032 126.343 120.400 -0.149 0.000 2.351 162 K HA 0.191 4.510 4.320 -0.002 0.000 0.287 162 K C -0.270 176.284 176.600 -0.076 0.000 1.068 162 K CA 0.087 56.238 56.287 -0.226 0.000 0.998 162 K CB 0.659 32.728 32.500 -0.719 0.000 0.968 162 K HN 0.641 nan 8.250 nan 0.000 0.464 163 V N 2.508 122.416 119.914 -0.010 0.000 2.872 163 V HA 0.002 4.120 4.120 -0.002 0.000 0.307 163 V C 1.134 177.279 176.094 0.086 0.000 1.072 163 V CA -0.377 61.940 62.300 0.028 0.000 1.148 163 V CB 0.552 32.389 31.823 0.023 0.000 0.954 163 V HN 0.774 nan 8.190 nan 0.000 0.490 164 A N 4.456 127.307 122.820 0.052 0.000 2.272 164 A HA 0.723 5.042 4.320 -0.002 0.000 0.275 164 A C -0.339 177.295 177.584 0.083 0.000 1.096 164 A CA -0.414 51.658 52.037 0.059 0.000 0.822 164 A CB 0.723 19.712 19.000 -0.019 0.000 1.088 164 A HN 0.794 nan 8.150 nan 0.000 0.495 165 V N -0.212 119.762 119.914 0.101 0.000 2.760 165 V HA 0.607 4.726 4.120 -0.002 0.000 0.309 165 V C 0.491 176.596 176.094 0.018 0.000 1.077 165 V CA -0.453 61.887 62.300 0.067 0.000 0.910 165 V CB 1.387 33.260 31.823 0.085 0.000 1.008 165 V HN 1.315 nan 8.190 nan 0.000 0.424 166 A N 4.649 127.443 122.820 -0.043 0.000 2.445 166 A HA 0.655 4.974 4.320 -0.002 0.000 0.242 166 A C 0.119 177.576 177.584 -0.213 0.000 1.075 166 A CA -0.212 51.752 52.037 -0.122 0.000 0.777 166 A CB 0.095 19.016 19.000 -0.131 0.000 1.013 166 A HN 1.058 nan 8.150 nan 0.000 0.493 167 I N -0.297 120.062 120.570 -0.352 0.000 2.662 167 I HA 0.496 4.665 4.170 -0.002 0.000 0.291 167 I C -2.413 173.234 176.117 -0.783 0.000 1.046 167 I CA -2.061 58.824 61.300 -0.692 0.000 1.361 167 I CB 0.320 37.731 38.000 -0.982 0.000 1.429 167 I HN 0.295 nan 8.210 nan 0.000 0.558 168 P HA 0.010 nan 4.420 nan 0.000 0.267 168 P C -0.693 176.314 177.300 -0.487 0.000 1.200 168 P CA 0.005 62.692 63.100 -0.689 0.000 0.772 168 P CB 0.276 31.604 31.700 -0.621 0.000 0.855 169 N N 3.741 122.292 118.700 -0.248 0.000 3.124 169 N HA 0.089 4.828 4.740 -0.002 0.000 0.284 169 N C -0.527 174.969 175.510 -0.023 0.000 1.209 169 N CA -0.201 52.774 53.050 -0.125 0.000 1.149 169 N CB -0.693 37.736 38.487 -0.097 0.000 1.434 169 N HN 0.402 nan 8.380 nan 0.000 0.529 170 R N 0.015 120.560 120.500 0.075 0.000 2.739 170 R HA 0.423 4.762 4.340 -0.002 0.000 0.266 170 R C -3.185 173.322 176.300 0.346 0.000 1.044 170 R CA -1.186 55.013 56.100 0.166 0.000 0.885 170 R CB 0.442 30.827 30.300 0.143 0.000 1.260 170 R HN -0.018 nan 8.270 nan 0.000 0.477 171 P HA 0.098 nan 4.420 nan 0.000 0.265 171 P C -2.374 174.976 177.300 0.083 0.000 1.187 171 P CA -0.780 62.420 63.100 0.167 0.000 0.766 171 P CB -0.206 31.533 31.700 0.065 0.000 0.820 172 P HA -0.004 nan 4.420 nan 0.000 0.266 172 P C 0.653 177.665 177.300 -0.480 0.000 1.193 172 P CA 0.395 62.885 63.100 -1.016 0.000 0.770 172 P CB 0.304 31.412 31.700 -0.988 0.000 0.836 173 D N 0.560 120.704 120.400 -0.426 0.000 2.234 173 D HA 0.103 4.742 4.640 -0.002 0.000 0.205 173 D C 0.553 176.821 176.300 -0.052 0.000 0.962 173 D CA 1.149 55.087 54.000 -0.102 0.000 0.855 173 D CB 0.291 41.124 40.800 0.056 0.000 0.951 173 D HN 0.425 nan 8.370 nan 0.000 0.500 174 A N -0.172 122.587 122.820 -0.103 0.000 2.594 174 A HA 0.508 4.827 4.320 -0.002 0.000 0.296 174 A C -1.683 175.839 177.584 -0.104 0.000 1.061 174 A CA -0.613 51.387 52.037 -0.061 0.000 0.689 174 A CB 1.936 20.941 19.000 0.007 0.000 1.280 174 A HN -0.025 nan 8.150 nan 0.000 0.406 175 V N 2.764 122.627 119.914 -0.085 0.000 2.610 175 V HA 0.712 4.831 4.120 -0.002 0.000 0.298 175 V C -1.660 174.409 176.094 -0.042 0.000 1.067 175 V CA -0.480 61.777 62.300 -0.071 0.000 0.894 175 V CB 1.120 32.889 31.823 -0.091 0.000 1.015 175 V HN 0.872 nan 8.190 nan 0.000 0.432 176 L N 5.889 127.098 121.223 -0.024 0.000 2.334 176 L HA 0.791 5.130 4.340 -0.002 0.000 0.276 176 L C 0.469 177.337 176.870 -0.003 0.000 1.014 176 L CA -0.528 54.301 54.840 -0.018 0.000 0.815 176 L CB 2.257 44.303 42.059 -0.021 0.000 1.268 176 L HN 0.816 nan 8.230 nan 0.000 0.428 177 T N -1.995 112.558 114.554 -0.001 0.000 2.925 177 T HA 0.631 4.980 4.350 -0.002 0.000 0.285 177 T C -0.814 173.897 174.700 0.018 0.000 1.021 177 T CA -0.777 61.325 62.100 0.003 0.000 1.042 177 T CB 2.033 70.898 68.868 -0.004 0.000 1.037 177 T HN 0.497 nan 8.240 nan 0.000 0.481 178 D N 0.721 121.128 120.400 0.010 0.000 2.879 178 D HA 0.448 5.087 4.640 -0.002 0.000 0.236 178 D C -0.948 175.332 176.300 -0.034 0.000 1.171 178 D CA -0.433 53.593 54.000 0.043 0.000 0.868 178 D CB 1.895 42.791 40.800 0.160 0.000 1.598 178 D HN 0.558 nan 8.370 nan 0.000 0.497 179 T N 1.835 116.395 114.554 0.010 0.000 2.733 179 T HA 0.354 4.703 4.350 -0.002 0.000 0.294 179 T C 0.106 174.785 174.700 -0.034 0.000 0.956 179 T CA -0.375 61.712 62.100 -0.022 0.000 0.987 179 T CB 0.899 69.772 68.868 0.008 0.000 0.920 179 T HN 0.172 nan 8.240 nan 0.000 0.470 180 T N 3.062 117.542 114.554 -0.124 0.000 2.897 180 T HA 0.290 4.638 4.350 -0.002 0.000 0.294 180 T C 0.684 175.372 174.700 -0.019 0.000 1.004 180 T CA -0.264 61.758 62.100 -0.131 0.000 1.106 180 T CB 1.041 69.773 68.868 -0.228 0.000 0.949 180 T HN 0.574 nan 8.240 nan 0.000 0.520 181 S N 1.438 117.157 115.700 0.031 0.000 2.601 181 S HA 0.200 4.669 4.470 -0.002 0.000 0.271 181 S C 1.298 175.920 174.600 0.037 0.000 1.305 181 S CA -0.822 57.403 58.200 0.041 0.000 1.022 181 S CB 0.363 63.599 63.200 0.061 0.000 0.940 181 S HN 0.543 nan 8.310 nan 0.000 0.525 182 L N 3.503 124.748 121.223 0.038 0.000 2.265 182 L HA 0.093 4.431 4.340 -0.002 0.000 0.215 182 L C 1.529 178.431 176.870 0.054 0.000 1.117 182 L CA 1.615 56.481 54.840 0.043 0.000 0.782 182 L CB -0.609 41.473 42.059 0.039 0.000 0.914 182 L HN 0.666 nan 8.230 nan 0.000 0.441 183 N N -1.584 117.149 118.700 0.055 0.000 2.214 183 N HA -0.027 4.712 4.740 -0.002 0.000 0.214 183 N C 1.247 176.800 175.510 0.072 0.000 1.132 183 N CA -0.048 53.040 53.050 0.063 0.000 0.856 183 N CB 0.749 39.270 38.487 0.056 0.000 1.020 183 N HN 0.272 nan 8.380 nan 0.000 0.509 184 Q N 1.852 121.695 119.800 0.072 0.000 2.096 184 Q HA -0.091 4.248 4.340 -0.002 0.000 0.208 184 Q C 1.973 178.036 176.000 0.104 0.000 0.993 184 Q CA 2.206 58.062 55.803 0.089 0.000 0.862 184 Q CB -0.292 28.488 28.738 0.071 0.000 0.915 184 Q HN 0.400 nan 8.270 nan 0.000 0.416 185 A N -0.167 122.727 122.820 0.123 0.000 1.898 185 A HA -0.028 4.291 4.320 -0.002 0.000 0.216 185 A C 2.253 179.949 177.584 0.188 0.000 1.181 185 A CA 1.771 53.941 52.037 0.222 0.000 0.620 185 A CB -1.105 18.031 19.000 0.226 0.000 0.819 185 A HN 0.489 nan 8.150 nan 0.000 0.442 186 A N -0.807 122.088 122.820 0.125 0.000 1.978 186 A HA -0.032 4.287 4.320 -0.002 0.000 0.220 186 A C 2.105 179.711 177.584 0.036 0.000 1.170 186 A CA 1.824 53.915 52.037 0.090 0.000 0.636 186 A CB -0.427 18.622 19.000 0.083 0.000 0.810 186 A HN 0.665 nan 8.150 nan 0.000 0.448 187 L N -2.619 118.623 121.223 0.031 0.000 2.145 187 L HA 0.109 4.448 4.340 -0.002 0.000 0.201 187 L C 2.206 179.027 176.870 -0.081 0.000 1.075 187 L CA 1.680 56.515 54.840 -0.009 0.000 0.773 187 L CB -0.788 41.283 42.059 0.019 0.000 0.936 187 L HN 0.433 nan 8.230 nan 0.000 0.451 188 Y N 1.580 121.760 120.300 -0.200 0.000 2.224 188 Y HA -0.259 4.290 4.550 -0.002 0.000 0.289 188 Y C 2.664 178.268 175.900 -0.493 0.000 1.146 188 Y CA 2.198 60.091 58.100 -0.345 0.000 1.182 188 Y CB -0.252 37.941 38.460 -0.444 0.000 0.983 188 Y HN 0.337 nan 8.280 nan 0.000 0.524 189 R N 0.124 120.319 120.500 -0.508 0.000 2.152 189 R HA -0.150 4.189 4.340 -0.002 0.000 0.232 189 R C 1.742 177.477 176.300 -0.942 0.000 1.117 189 R CA 1.803 57.539 56.100 -0.607 0.000 0.981 189 R CB -1.223 28.959 30.300 -0.197 0.000 0.870 189 R HN 0.405 nan 8.270 nan 0.000 0.451 190 L N 1.271 122.092 121.223 -0.670 0.000 2.549 190 L HA -0.035 4.304 4.340 -0.002 0.000 0.230 190 L C 1.232 177.857 176.870 -0.409 0.000 1.162 190 L CA 0.677 55.182 54.840 -0.558 0.000 0.834 190 L CB -0.179 41.768 42.059 -0.187 0.000 0.947 190 L HN 0.214 nan 8.230 nan 0.000 0.452 191 S N -0.732 114.661 115.700 -0.511 0.000 2.597 191 S HA 0.312 4.781 4.470 -0.002 0.000 0.224 191 S C 1.283 175.700 174.600 -0.306 0.000 0.955 191 S CA 0.590 58.601 58.200 -0.315 0.000 0.933 191 S CB 0.642 63.629 63.200 -0.355 0.000 0.788 191 S HN 0.694 nan 8.310 nan 0.000 0.488 192 G N 1.619 110.152 108.800 -0.445 0.000 3.330 192 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.197 192 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.197 192 G C -0.244 174.473 174.900 -0.305 0.000 1.284 192 G CA -0.351 44.611 45.100 -0.231 0.000 0.921 192 G HN 0.436 nan 8.290 nan 0.000 0.466 193 D N 0.916 121.127 120.400 -0.314 0.000 2.359 193 D HA 0.318 4.957 4.640 -0.002 0.000 0.250 193 D C 0.280 176.530 176.300 -0.084 0.000 1.264 193 D CA -0.462 53.501 54.000 -0.062 0.000 0.911 193 D CB -0.029 40.863 40.800 0.153 0.000 1.056 193 D HN 0.407 nan 8.370 nan 0.000 0.499 194 W N 2.464 123.801 121.300 0.061 0.000 3.388 194 W HA 0.145 4.804 4.660 -0.003 0.000 0.324 194 W C 1.065 177.586 176.519 0.004 0.000 1.250 194 W CA -0.892 56.483 57.345 0.050 0.000 1.809 194 W CB -0.500 28.952 29.460 -0.013 0.000 1.083 194 W HN 0.271 nan 8.180 nan 0.000 0.685 195 N N 2.356 121.152 118.700 0.160 0.000 2.294 195 N HA -0.094 4.645 4.740 -0.002 0.000 0.263 195 N C -1.479 173.912 175.510 -0.199 0.000 1.281 195 N CA -0.227 52.794 53.050 -0.049 0.000 0.846 195 N CB 1.222 39.672 38.487 -0.062 0.000 1.061 195 N HN -0.049 nan 8.380 nan 0.000 0.478 196 P HA -0.125 nan 4.420 nan 0.000 0.221 196 P C 1.487 178.569 177.300 -0.364 0.000 1.145 196 P CA 0.378 63.239 63.100 -0.399 0.000 0.795 196 P CB 0.204 31.548 31.700 -0.593 0.000 0.775 197 L N -0.593 120.293 121.223 -0.562 0.000 2.189 197 L HA -0.181 4.157 4.340 -0.002 0.000 0.214 197 L C 1.564 178.180 176.870 -0.422 0.000 1.097 197 L CA 2.026 56.707 54.840 -0.265 0.000 0.764 197 L CB -1.106 40.744 42.059 -0.348 0.000 0.900 197 L HN 0.180 nan 8.230 nan 0.000 0.436 198 H N -2.086 116.871 119.070 -0.189 0.000 2.529 198 H HA 0.258 4.813 4.556 -0.002 0.000 0.277 198 H C 1.573 176.863 175.328 -0.063 0.000 1.004 198 H CA 0.902 56.814 56.048 -0.226 0.000 1.167 198 H CB 1.063 30.492 29.762 -0.554 0.000 1.445 198 H HN 0.468 nan 8.280 nan 0.000 0.554 199 I N -0.611 119.995 120.570 0.059 0.000 5.251 199 I HA -0.002 4.167 4.170 -0.002 0.000 0.340 199 I C -0.505 175.664 176.117 0.087 0.000 1.201 199 I CA 0.033 61.389 61.300 0.092 0.000 1.500 199 I CB 1.035 39.107 38.000 0.119 0.000 1.636 199 I HN -0.164 nan 8.210 nan 0.000 0.561 200 D N 2.603 123.051 120.400 0.079 0.000 2.338 200 D HA 0.149 4.788 4.640 -0.002 0.000 0.255 200 D C -1.751 174.632 176.300 0.139 0.000 1.237 200 D CA -1.980 52.086 54.000 0.110 0.000 0.883 200 D CB 1.725 42.601 40.800 0.126 0.000 1.087 200 D HN 0.079 nan 8.370 nan 0.000 0.485 201 P HA -0.153 nan 4.420 nan 0.000 0.215 201 P C 0.943 178.318 177.300 0.127 0.000 1.157 201 P CA 1.090 64.258 63.100 0.114 0.000 0.874 201 P CB 0.292 32.045 31.700 0.088 0.000 0.790 202 N N -1.091 117.684 118.700 0.126 0.000 2.106 202 N HA -0.150 4.589 4.740 -0.002 0.000 0.188 202 N C 1.599 177.189 175.510 0.133 0.000 1.029 202 N CA 0.976 54.092 53.050 0.110 0.000 0.848 202 N CB -1.324 37.220 38.487 0.095 0.000 1.007 202 N HN 0.144 nan 8.380 nan 0.000 0.423 203 F N 1.933 121.911 119.950 0.046 0.000 2.373 203 F HA -0.063 4.462 4.527 -0.002 0.000 0.300 203 F C 2.116 177.952 175.800 0.059 0.000 1.080 203 F CA 0.602 58.628 58.000 0.044 0.000 1.417 203 F CB -0.056 38.968 39.000 0.041 0.000 1.070 203 F HN 0.037 nan 8.300 nan 0.000 0.546 204 A N -0.403 122.575 122.820 0.264 0.000 1.835 204 A HA -0.073 4.245 4.320 -0.002 0.000 0.213 204 A C 1.731 179.441 177.584 0.209 0.000 1.210 204 A CA 1.029 53.215 52.037 0.248 0.000 0.605 204 A CB -1.268 17.851 19.000 0.199 0.000 0.860 204 A HN 0.329 nan 8.150 nan 0.000 0.447 205 S N -0.640 115.141 115.700 0.135 0.000 4.183 205 S HA 0.443 4.912 4.470 -0.002 0.000 0.195 205 S C 0.079 174.681 174.600 0.003 0.000 1.421 205 S CA 0.352 58.600 58.200 0.081 0.000 0.920 205 S CB 0.407 63.650 63.200 0.071 0.000 1.525 205 S HN 0.932 nan 8.310 nan 0.000 0.447 206 L N 0.653 121.846 121.223 -0.049 0.000 3.094 206 L HA 0.471 4.809 4.340 -0.002 0.000 0.338 206 L C 1.430 178.186 176.870 -0.189 0.000 1.018 206 L CA 1.005 55.764 54.840 -0.133 0.000 1.520 206 L CB -0.775 41.167 42.059 -0.194 0.000 2.533 206 L HN 0.359 nan 8.230 nan 0.000 0.576 207 A N 0.379 123.099 122.820 -0.167 0.000 2.251 207 A HA 0.591 4.910 4.320 -0.002 0.000 0.209 207 A C 1.477 178.955 177.584 -0.177 0.000 1.187 207 A CA 0.673 52.632 52.037 -0.129 0.000 0.823 207 A CB -0.874 18.161 19.000 0.059 0.000 0.846 207 A HN 1.445 nan 8.150 nan 0.000 0.486 208 G N -1.420 107.278 108.800 -0.169 0.000 2.325 208 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.248 208 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.248 208 G C -0.402 174.221 174.900 -0.462 0.000 1.108 208 G CA -0.021 44.900 45.100 -0.299 0.000 0.881 208 G HN 0.329 nan 8.290 nan 0.000 0.494 209 F N -0.921 119.046 119.950 0.028 0.000 2.613 209 F HA 0.502 5.027 4.527 -0.002 0.000 0.314 209 F C 0.968 176.832 175.800 0.106 0.000 1.075 209 F CA -1.102 56.950 58.000 0.087 0.000 0.945 209 F CB 1.256 40.314 39.000 0.097 0.000 1.310 209 F HN -0.039 nan 8.300 nan 0.000 0.467 210 D N 0.595 121.221 120.400 0.377 0.000 2.144 210 D HA -0.070 4.569 4.640 -0.002 0.000 0.199 210 D C 0.458 176.865 176.300 0.178 0.000 0.984 210 D CA 1.558 55.671 54.000 0.189 0.000 0.834 210 D CB 0.338 41.165 40.800 0.046 0.000 0.955 210 D HN 0.615 nan 8.370 nan 0.000 0.465 211 K N -1.362 119.212 120.400 0.291 0.000 2.597 211 K HA 0.430 4.749 4.320 -0.002 0.000 0.278 211 K C -3.146 173.589 176.600 0.225 0.000 0.984 211 K CA -1.272 55.144 56.287 0.215 0.000 0.775 211 K CB 0.448 33.038 32.500 0.149 0.000 1.465 211 K HN -0.354 nan 8.250 nan 0.000 0.351 212 P HA 0.214 nan 4.420 nan 0.000 0.275 212 P C -0.688 176.620 177.300 0.013 0.000 1.228 212 P CA -0.382 62.759 63.100 0.069 0.000 0.786 212 P CB 0.361 32.108 31.700 0.079 0.000 0.927 213 I N -0.312 120.149 120.570 -0.182 0.000 2.750 213 I HA 0.539 4.708 4.170 -0.002 0.000 0.308 213 I C -0.469 175.579 176.117 -0.114 0.000 1.016 213 I CA -1.482 59.612 61.300 -0.343 0.000 1.098 213 I CB 1.341 38.925 38.000 -0.693 0.000 1.279 213 I HN 0.057 nan 8.210 nan 0.000 0.454 214 L N 3.502 124.614 121.223 -0.185 0.000 2.417 214 L HA 0.302 4.641 4.340 -0.002 0.000 0.268 214 L C -0.089 176.636 176.870 -0.241 0.000 1.158 214 L CA 0.391 55.155 54.840 -0.126 0.000 0.819 214 L CB 0.076 42.050 42.059 -0.141 0.000 1.112 214 L HN 0.511 nan 8.230 nan 0.000 0.458 215 H N 2.964 121.708 119.070 -0.543 0.000 2.928 215 H HA 0.157 4.712 4.556 -0.002 0.000 0.338 215 H C 1.220 176.272 175.328 -0.460 0.000 1.047 215 H CA 0.744 56.380 56.048 -0.687 0.000 1.435 215 H CB 0.558 30.008 29.762 -0.520 0.000 1.428 215 H HN 0.798 nan 8.280 nan 0.000 0.590 216 G N 2.655 111.221 108.800 -0.391 0.000 2.440 216 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.218 216 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.218 216 G C 1.486 176.120 174.900 -0.443 0.000 1.154 216 G CA 0.409 45.093 45.100 -0.693 0.000 0.767 216 G HN 0.594 nan 8.290 nan 0.000 0.552 217 L N -0.062 120.967 121.223 -0.323 0.000 2.353 217 L HA -0.065 4.274 4.340 -0.002 0.000 0.220 217 L C 2.874 179.709 176.870 -0.059 0.000 1.133 217 L CA 0.319 55.150 54.840 -0.015 0.000 0.798 217 L CB -0.337 41.826 42.059 0.173 0.000 0.922 217 L HN 0.425 nan 8.230 nan 0.000 0.445 218 C N -0.355 118.640 119.300 -0.509 0.000 2.500 218 C HA -0.118 4.341 4.460 -0.002 0.000 0.279 218 C C 2.938 177.889 174.990 -0.065 0.000 1.288 218 C CA 1.395 59.959 59.018 -0.756 0.000 1.710 218 C CB -0.516 26.643 27.740 -0.968 0.000 2.052 218 C HN 0.508 nan 8.230 nan 0.000 0.488 219 T N 0.695 115.241 114.554 -0.012 0.000 2.720 219 T HA -0.172 4.176 4.350 -0.002 0.000 0.268 219 T C 1.430 176.281 174.700 0.252 0.000 1.037 219 T CA 1.925 64.075 62.100 0.082 0.000 1.144 219 T CB -0.598 68.300 68.868 0.049 0.000 0.864 219 T HN 0.621 nan 8.240 nan 0.000 0.444 220 F N 2.192 122.229 119.950 0.145 0.000 2.065 220 F HA -0.058 4.467 4.527 -0.003 0.000 0.298 220 F C 2.430 178.292 175.800 0.103 0.000 1.112 220 F CA 1.493 59.611 58.000 0.197 0.000 1.212 220 F CB -0.955 38.198 39.000 0.255 0.000 0.975 220 F HN 0.172 nan 8.300 nan 0.000 0.476 221 G N -0.476 108.424 108.800 0.166 0.000 2.440 221 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.218 221 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.218 221 G C 1.655 176.447 174.900 -0.179 0.000 1.154 221 G CA 1.010 46.080 45.100 -0.050 0.000 0.767 221 G HN 0.395 nan 8.290 nan 0.000 0.552 222 F N 1.625 121.460 119.950 -0.192 0.000 2.010 222 F HA -0.121 4.404 4.527 -0.002 0.000 0.296 222 F C 3.240 178.919 175.800 -0.201 0.000 1.146 222 F CA 1.923 59.814 58.000 -0.181 0.000 1.181 222 F CB -0.652 38.270 39.000 -0.130 0.000 0.965 222 F HN 0.093 nan 8.300 nan 0.000 0.480 223 S N -0.058 115.661 115.700 0.032 0.000 2.365 223 S HA -0.285 4.184 4.470 -0.002 0.000 0.225 223 S C 2.260 176.606 174.600 -0.423 0.000 1.039 223 S CA 1.231 59.317 58.200 -0.190 0.000 1.033 223 S CB -0.934 62.168 63.200 -0.162 0.000 0.887 223 S HN 0.423 nan 8.310 nan 0.000 0.447 224 A N 1.529 124.076 122.820 -0.455 0.000 1.908 224 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 224 A C 2.096 179.548 177.584 -0.221 0.000 1.181 224 A CA 1.780 53.578 52.037 -0.399 0.000 0.627 224 A CB -0.593 18.140 19.000 -0.445 0.000 0.818 224 A HN 0.448 nan 8.150 nan 0.000 0.445 225 R N -1.042 119.298 120.500 -0.267 0.000 2.096 225 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 225 R C 2.310 178.509 176.300 -0.168 0.000 1.127 225 R CA 1.240 57.176 56.100 -0.274 0.000 0.968 225 R CB -0.137 29.944 30.300 -0.366 0.000 0.861 225 R HN 0.334 nan 8.270 nan 0.000 0.440 226 R N -0.063 120.351 120.500 -0.143 0.000 2.075 226 R HA -0.045 4.293 4.340 -0.002 0.000 0.232 226 R C 2.273 178.542 176.300 -0.052 0.000 1.126 226 R CA 0.973 57.022 56.100 -0.086 0.000 0.963 226 R CB -0.895 29.365 30.300 -0.066 0.000 0.858 226 R HN 0.154 nan 8.270 nan 0.000 0.435 227 V N 2.035 121.898 119.914 -0.086 0.000 2.332 227 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 227 V C 2.457 178.612 176.094 0.101 0.000 1.055 227 V CA 1.607 63.921 62.300 0.023 0.000 1.038 227 V CB -0.638 31.101 31.823 -0.140 0.000 0.651 227 V HN 0.168 nan 8.190 nan 0.000 0.450 228 L N 0.929 122.208 121.223 0.094 0.000 2.012 228 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 228 L C 2.589 179.516 176.870 0.095 0.000 1.073 228 L CA 2.684 57.620 54.840 0.159 0.000 0.748 228 L CB -0.754 41.383 42.059 0.131 0.000 0.891 228 L HN 0.627 nan 8.230 nan 0.000 0.431 229 Q N -1.667 118.156 119.800 0.038 0.000 2.331 229 Q HA -0.201 4.138 4.340 -0.002 0.000 0.203 229 Q C 2.090 178.059 176.000 -0.051 0.000 0.944 229 Q CA 1.146 56.959 55.803 0.018 0.000 0.892 229 Q CB -0.293 28.454 28.738 0.015 0.000 0.983 229 Q HN 0.595 nan 8.270 nan 0.000 0.482 230 Q N 0.151 119.895 119.800 -0.093 0.000 2.123 230 Q HA 0.051 4.390 4.340 -0.002 0.000 0.196 230 Q C 0.380 176.060 176.000 -0.533 0.000 0.958 230 Q CA 1.283 56.890 55.803 -0.326 0.000 0.841 230 Q CB 0.221 28.724 28.738 -0.392 0.000 0.915 230 Q HN 0.484 nan 8.270 nan 0.000 0.455 231 F N -1.429 118.511 119.950 -0.017 0.000 2.688 231 F HA 0.519 5.045 4.527 -0.002 0.000 0.310 231 F C 0.620 176.415 175.800 -0.008 0.000 1.098 231 F CA 0.189 58.181 58.000 -0.013 0.000 1.228 231 F CB 1.161 40.150 39.000 -0.018 0.000 1.042 231 F HN 0.116 nan 8.300 nan 0.000 0.557 232 A N -0.913 121.977 122.820 0.116 0.000 2.622 232 A HA 0.228 4.547 4.320 -0.002 0.000 0.283 232 A C 0.334 177.958 177.584 0.067 0.000 0.998 232 A CA -0.209 51.885 52.037 0.095 0.000 0.985 232 A CB -0.014 19.053 19.000 0.111 0.000 1.236 232 A HN 0.156 nan 8.150 nan 0.000 0.559 233 D N 1.093 121.514 120.400 0.035 0.000 2.701 233 D HA -0.220 4.419 4.640 -0.002 0.000 0.235 233 D C 0.187 176.516 176.300 0.048 0.000 1.155 233 D CA 1.378 55.392 54.000 0.023 0.000 0.649 233 D CB -1.630 39.178 40.800 0.014 0.000 1.050 233 D HN 0.793 nan 8.370 nan 0.000 0.425 234 N N -0.289 118.463 118.700 0.086 0.000 2.681 234 N HA -0.238 4.501 4.740 -0.002 0.000 0.250 234 N C -0.415 175.174 175.510 0.131 0.000 1.133 234 N CA 0.796 53.939 53.050 0.155 0.000 0.732 234 N CB -0.293 38.276 38.487 0.135 0.000 1.107 234 N HN 0.301 nan 8.380 nan 0.000 0.559 235 D N 0.844 121.306 120.400 0.103 0.000 2.483 235 D HA 0.173 4.811 4.640 -0.002 0.000 0.220 235 D C 1.274 177.643 176.300 0.115 0.000 1.173 235 D CA -0.231 53.820 54.000 0.084 0.000 0.964 235 D CB 0.566 41.405 40.800 0.064 0.000 1.046 235 D HN -0.019 nan 8.370 nan 0.000 0.517 236 V N 3.030 123.013 119.914 0.116 0.000 2.363 236 V HA -0.357 3.761 4.120 -0.002 0.000 0.254 236 V C 2.542 178.705 176.094 0.115 0.000 1.074 236 V CA 2.348 64.710 62.300 0.103 0.000 1.069 236 V CB -0.897 30.967 31.823 0.068 0.000 0.659 236 V HN 0.654 nan 8.190 nan 0.000 0.455 237 S N 0.497 116.252 115.700 0.092 0.000 2.442 237 S HA -0.178 4.291 4.470 -0.002 0.000 0.236 237 S C 1.856 176.513 174.600 0.096 0.000 1.007 237 S CA 1.168 59.419 58.200 0.086 0.000 0.965 237 S CB -0.463 62.775 63.200 0.062 0.000 0.773 237 S HN 0.686 nan 8.310 nan 0.000 0.504 238 R N -0.513 120.051 120.500 0.107 0.000 2.310 238 R HA 0.279 4.617 4.340 -0.002 0.000 0.202 238 R C -0.436 175.915 176.300 0.086 0.000 0.933 238 R CA -0.073 56.076 56.100 0.081 0.000 1.054 238 R CB -0.140 30.198 30.300 0.065 0.000 0.985 238 R HN 0.420 nan 8.270 nan 0.000 0.489 239 F N 2.166 122.111 119.950 -0.008 0.000 2.405 239 F HA 0.141 4.666 4.527 -0.003 0.000 0.358 239 F C 0.977 176.752 175.800 -0.042 0.000 1.151 239 F CA -0.213 57.768 58.000 -0.031 0.000 1.161 239 F CB 0.507 39.480 39.000 -0.044 0.000 1.245 239 F HN -0.243 nan 8.300 nan 0.000 0.545 240 K N 3.627 123.995 120.400 -0.053 0.000 2.099 240 K HA 0.436 4.754 4.320 -0.002 0.000 0.203 240 K C 0.167 176.740 176.600 -0.045 0.000 1.047 240 K CA 0.723 56.993 56.287 -0.027 0.000 0.963 240 K CB 0.202 32.659 32.500 -0.071 0.000 0.759 240 K HN 0.530 nan 8.250 nan 0.000 0.451 241 A N 0.557 123.282 122.820 -0.159 0.000 2.608 241 A HA 0.534 4.852 4.320 -0.002 0.000 0.292 241 A C -1.461 175.947 177.584 -0.292 0.000 1.066 241 A CA -0.759 51.159 52.037 -0.198 0.000 0.676 241 A CB 1.556 20.444 19.000 -0.187 0.000 1.277 241 A HN -0.010 nan 8.150 nan 0.000 0.413 242 V N -1.159 118.532 119.914 -0.371 0.000 2.971 242 V HA 0.995 5.113 4.120 -0.002 0.000 0.309 242 V C -1.097 174.682 176.094 -0.525 0.000 1.130 242 V CA -0.845 61.228 62.300 -0.377 0.000 0.964 242 V CB 1.850 33.612 31.823 -0.102 0.000 1.029 242 V HN 1.340 nan 8.190 nan 0.000 0.427 243 K N 2.864 122.882 120.400 -0.636 0.000 2.482 243 K HA 0.951 5.270 4.320 -0.002 0.000 0.251 243 K C -0.976 175.424 176.600 -0.333 0.000 0.936 243 K CA 0.354 56.383 56.287 -0.429 0.000 0.791 243 K CB 1.904 34.065 32.500 -0.564 0.000 1.213 243 K HN 1.833 nan 8.250 nan 0.000 0.428 244 A N 3.330 126.024 122.820 -0.209 0.000 2.549 244 A HA 0.751 5.070 4.320 -0.002 0.000 0.297 244 A C -1.598 175.685 177.584 -0.502 0.000 1.061 244 A CA -0.841 51.002 52.037 -0.323 0.000 0.690 244 A CB 1.501 20.447 19.000 -0.090 0.000 1.287 244 A HN 0.712 nan 8.150 nan 0.000 0.402 245 R N 1.375 121.593 120.500 -0.471 0.000 2.437 245 R HA 0.650 4.988 4.340 -0.002 0.000 0.310 245 R C -1.715 174.341 176.300 -0.405 0.000 0.955 245 R CA -0.476 55.377 56.100 -0.411 0.000 0.851 245 R CB 0.643 30.826 30.300 -0.194 0.000 1.161 245 R HN 0.527 nan 8.270 nan 0.000 0.446 246 F N 2.803 122.713 119.950 -0.066 0.000 2.396 246 F HA 0.492 5.018 4.527 -0.002 0.000 0.343 246 F C 0.907 176.681 175.800 -0.043 0.000 1.104 246 F CA 0.035 57.998 58.000 -0.062 0.000 1.161 246 F CB 1.631 40.573 39.000 -0.098 0.000 1.146 246 F HN 0.714 nan 8.300 nan 0.000 0.522 247 A N 3.214 126.133 122.820 0.166 0.000 3.251 247 A HA 0.481 4.800 4.320 -0.002 0.000 0.194 247 A C 0.112 177.744 177.584 0.080 0.000 1.365 247 A CA -0.613 51.474 52.037 0.082 0.000 1.543 247 A CB 0.243 19.272 19.000 0.048 0.000 1.626 247 A HN 0.563 nan 8.150 nan 0.000 0.563 248 K N 0.772 121.211 120.400 0.065 0.000 2.336 248 K HA 0.322 4.641 4.320 -0.002 0.000 0.262 248 K C -2.411 174.213 176.600 0.041 0.000 0.992 248 K CA -1.175 55.153 56.287 0.069 0.000 0.927 248 K CB -0.236 32.307 32.500 0.072 0.000 0.956 248 K HN 0.271 nan 8.250 nan 0.000 0.495 249 P HA 0.104 nan 4.420 nan 0.000 0.274 249 P C -0.917 176.250 177.300 -0.222 0.000 1.246 249 P CA -0.404 62.596 63.100 -0.167 0.000 0.795 249 P CB 0.623 32.163 31.700 -0.265 0.000 1.006 250 V N 1.409 121.105 119.914 -0.363 0.000 2.656 250 V HA 0.355 4.474 4.120 -0.002 0.000 0.307 250 V C -1.004 174.842 176.094 -0.413 0.000 1.051 250 V CA -0.479 61.673 62.300 -0.248 0.000 0.893 250 V CB 1.448 33.174 31.823 -0.162 0.000 0.999 250 V HN 0.369 nan 8.190 nan 0.000 0.426 251 Y N 3.925 124.194 120.300 -0.052 0.000 2.335 251 Y HA 0.467 5.016 4.550 -0.002 0.000 0.338 251 Y C -2.213 173.660 175.900 -0.046 0.000 0.977 251 Y CA -2.949 55.126 58.100 -0.042 0.000 1.114 251 Y CB 1.425 39.874 38.460 -0.020 0.000 1.182 251 Y HN 0.443 nan 8.280 nan 0.000 0.463 252 P HA -0.017 nan 4.420 nan 0.000 0.257 252 P C 0.795 178.126 177.300 0.052 0.000 1.162 252 P CA 2.112 65.238 63.100 0.043 0.000 0.762 252 P CB 0.304 32.041 31.700 0.062 0.000 0.753 253 G N 2.029 110.836 108.800 0.012 0.000 2.391 253 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.204 253 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.204 253 G C 0.247 175.146 174.900 -0.002 0.000 1.012 253 G CA -0.462 44.645 45.100 0.012 0.000 0.651 253 G HN 0.530 nan 8.290 nan 0.000 0.494 254 Q N 0.618 120.423 119.800 0.007 0.000 2.584 254 Q HA 0.493 4.832 4.340 -0.002 0.000 0.218 254 Q C -0.346 175.623 176.000 -0.051 0.000 1.079 254 Q CA 0.799 56.602 55.803 -0.000 0.000 1.008 254 Q CB 0.366 29.129 28.738 0.041 0.000 1.267 254 Q HN 0.230 nan 8.270 nan 0.000 0.586 255 T N 1.495 116.023 114.554 -0.043 0.000 2.770 255 T HA 0.418 4.766 4.350 -0.002 0.000 0.283 255 T C -0.142 174.515 174.700 -0.071 0.000 0.988 255 T CA -0.549 61.514 62.100 -0.063 0.000 0.957 255 T CB 0.339 69.188 68.868 -0.031 0.000 0.930 255 T HN 0.264 nan 8.240 nan 0.000 0.443 256 L N 3.102 124.250 121.223 -0.124 0.000 2.417 256 L HA 0.446 4.785 4.340 -0.002 0.000 0.268 256 L C 0.558 177.406 176.870 -0.037 0.000 1.158 256 L CA -0.425 54.354 54.840 -0.102 0.000 0.819 256 L CB 0.635 42.577 42.059 -0.196 0.000 1.112 256 L HN 0.530 nan 8.230 nan 0.000 0.458 257 Q N 1.117 120.917 119.800 -0.000 0.000 2.397 257 Q HA 0.275 4.614 4.340 -0.002 0.000 0.260 257 Q C -1.389 174.642 176.000 0.052 0.000 1.002 257 Q CA -0.350 55.464 55.803 0.019 0.000 0.716 257 Q CB 1.716 30.467 28.738 0.021 0.000 1.258 257 Q HN 0.585 nan 8.270 nan 0.000 0.477 258 T N 3.307 117.891 114.554 0.051 0.000 2.762 258 T HA 0.238 4.587 4.350 -0.002 0.000 0.303 258 T C -0.524 174.217 174.700 0.069 0.000 0.977 258 T CA -0.391 61.765 62.100 0.093 0.000 0.961 258 T CB 0.461 69.358 68.868 0.047 0.000 0.944 258 T HN 0.425 nan 8.240 nan 0.000 0.481 259 E N 3.839 124.100 120.200 0.102 0.000 2.227 259 E HA 0.497 4.845 4.350 -0.002 0.000 0.282 259 E C -0.411 176.152 176.600 -0.060 0.000 1.015 259 E CA -0.390 55.959 56.400 -0.086 0.000 0.823 259 E CB 1.205 30.831 29.700 -0.124 0.000 1.081 259 E HN 0.519 nan 8.360 nan 0.000 0.396 260 M N 2.336 121.770 119.600 -0.277 0.000 2.464 260 M HA 0.469 4.948 4.480 -0.002 0.000 0.308 260 M C -1.216 174.921 176.300 -0.271 0.000 1.127 260 M CA -0.655 54.629 55.300 -0.027 0.000 0.913 260 M CB 2.320 35.031 32.600 0.185 0.000 1.689 260 M HN 0.367 nan 8.290 nan 0.000 0.445 261 W N 2.083 123.396 121.300 0.022 0.000 2.619 261 W HA 0.427 5.085 4.660 -0.002 0.000 0.327 261 W C -0.648 175.790 176.519 -0.135 0.000 1.027 261 W CA -0.756 56.575 57.345 -0.022 0.000 1.233 261 W CB 1.816 31.271 29.460 -0.009 0.000 1.370 261 W HN 0.532 nan 8.180 nan 0.000 0.453 262 K N 3.100 123.482 120.400 -0.029 0.000 2.262 262 K HA 0.168 4.487 4.320 -0.002 0.000 0.282 262 K C -0.231 176.386 176.600 0.028 0.000 1.066 262 K CA 0.077 56.268 56.287 -0.161 0.000 0.901 262 K CB 0.888 33.253 32.500 -0.225 0.000 1.089 262 K HN 0.307 nan 8.250 nan 0.000 0.476 263 E N 3.739 123.974 120.200 0.058 0.000 2.795 263 E HA 0.196 4.545 4.350 -0.002 0.000 0.226 263 E C 0.422 177.035 176.600 0.021 0.000 1.088 263 E CA -0.104 56.338 56.400 0.070 0.000 0.812 263 E CB 1.152 30.941 29.700 0.148 0.000 1.328 263 E HN 1.032 nan 8.360 nan 0.000 0.410 264 G N 4.052 112.856 108.800 0.006 0.000 2.543 264 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.286 264 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.286 264 G C 0.677 175.564 174.900 -0.023 0.000 1.153 264 G CA 0.404 45.501 45.100 -0.006 0.000 0.968 264 G HN 0.495 nan 8.290 nan 0.000 0.544 265 N N 0.698 119.374 118.700 -0.040 0.000 2.280 265 N HA 0.226 4.965 4.740 -0.002 0.000 0.192 265 N C 0.799 176.251 175.510 -0.096 0.000 1.109 265 N CA 0.227 53.244 53.050 -0.055 0.000 0.855 265 N CB 0.439 38.898 38.487 -0.046 0.000 0.974 265 N HN 0.522 nan 8.380 nan 0.000 0.482 266 R N 1.649 122.079 120.500 -0.116 0.000 2.295 266 R HA 0.292 4.630 4.340 -0.002 0.000 0.324 266 R C -1.168 175.027 176.300 -0.175 0.000 0.968 266 R CA -0.469 55.520 56.100 -0.186 0.000 0.837 266 R CB 0.494 30.608 30.300 -0.309 0.000 1.133 266 R HN -0.068 nan 8.270 nan 0.000 0.450 267 I N 5.794 126.262 120.570 -0.170 0.000 2.306 267 I HA 0.224 4.393 4.170 -0.002 0.000 0.288 267 I C 0.355 176.498 176.117 0.044 0.000 1.036 267 I CA -0.528 60.676 61.300 -0.159 0.000 1.221 267 I CB 0.681 38.507 38.000 -0.290 0.000 1.385 267 I HN 0.617 nan 8.210 nan 0.000 0.472 268 H N 6.964 126.127 119.070 0.154 0.000 2.629 268 H HA 0.422 4.977 4.556 -0.002 0.000 0.357 268 H C -0.547 175.087 175.328 0.509 0.000 1.121 268 H CA 0.186 56.384 56.048 0.249 0.000 1.406 268 H CB 1.481 31.289 29.762 0.077 0.000 1.456 268 H HN 0.518 nan 8.280 nan 0.000 0.579 269 F N -0.332 119.823 119.950 0.343 0.000 2.668 269 F HA 0.450 4.976 4.527 -0.002 0.000 0.309 269 F C -1.436 174.547 175.800 0.305 0.000 1.117 269 F CA -1.008 57.218 58.000 0.376 0.000 0.951 269 F CB 1.884 40.993 39.000 0.183 0.000 1.323 269 F HN 0.383 nan 8.300 nan 0.000 0.451 270 Q N 1.140 121.241 119.800 0.503 0.000 2.359 270 Q HA 0.664 5.003 4.340 -0.002 0.000 0.274 270 Q C -1.769 174.426 176.000 0.325 0.000 1.074 270 Q CA -0.823 55.142 55.803 0.270 0.000 0.810 270 Q CB 2.871 31.814 28.738 0.341 0.000 1.342 270 Q HN 0.917 nan 8.270 nan 0.000 0.427 271 T N 2.799 117.490 114.554 0.228 0.000 2.841 271 T HA 0.567 4.916 4.350 -0.002 0.000 0.283 271 T C -0.875 173.899 174.700 0.122 0.000 1.000 271 T CA -0.721 61.498 62.100 0.198 0.000 0.977 271 T CB 1.460 70.462 68.868 0.223 0.000 0.979 271 T HN 0.416 nan 8.240 nan 0.000 0.446 272 K N 0.985 121.440 120.400 0.091 0.000 2.349 272 K HA 0.779 5.097 4.320 -0.002 0.000 0.243 272 K C -1.201 175.421 176.600 0.037 0.000 1.058 272 K CA -1.042 55.284 56.287 0.065 0.000 0.871 272 K CB 2.074 34.612 32.500 0.065 0.000 1.337 272 K HN 0.223 nan 8.250 nan 0.000 0.469 273 V N 2.653 122.588 119.914 0.034 0.000 2.304 273 V HA 0.082 4.201 4.120 -0.002 0.000 0.278 273 V C -0.338 175.770 176.094 0.022 0.000 1.018 273 V CA -0.644 61.669 62.300 0.021 0.000 0.814 273 V CB 1.094 32.940 31.823 0.037 0.000 1.021 273 V HN 0.573 nan 8.190 nan 0.000 0.440 274 Q N 4.129 123.936 119.800 0.011 0.000 2.320 274 Q HA 0.078 4.417 4.340 -0.002 0.000 0.262 274 Q C 0.204 176.210 176.000 0.010 0.000 1.225 274 Q CA 1.065 56.875 55.803 0.011 0.000 0.916 274 Q CB 0.350 29.090 28.738 0.003 0.000 1.417 274 Q HN 0.945 nan 8.270 nan 0.000 0.462 275 E N 0.961 121.170 120.200 0.015 0.000 1.187 275 E HA -0.114 4.235 4.350 -0.002 0.000 0.210 275 E C 0.425 177.035 176.600 0.018 0.000 1.048 275 E CA 0.912 57.319 56.400 0.013 0.000 0.985 275 E CB -0.445 29.263 29.700 0.014 0.000 4.809 275 E HN 0.698 nan 8.360 nan 0.000 0.633 276 T N -3.003 111.567 114.554 0.027 0.000 2.969 276 T HA 0.387 4.736 4.350 -0.002 0.000 0.258 276 T C 1.591 176.311 174.700 0.034 0.000 0.962 276 T CA 1.001 63.120 62.100 0.032 0.000 0.903 276 T CB 1.170 70.066 68.868 0.048 0.000 1.177 276 T HN 0.583 nan 8.240 nan 0.000 0.511 277 G N 1.958 110.779 108.800 0.034 0.000 2.189 277 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.267 277 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.267 277 G C -0.257 174.670 174.900 0.043 0.000 0.975 277 G CA 0.230 45.352 45.100 0.036 0.000 0.644 277 G HN 0.623 nan 8.290 nan 0.000 0.537 278 D N 0.101 120.530 120.400 0.048 0.000 2.423 278 D HA 0.279 4.918 4.640 -0.002 0.000 0.238 278 D C 1.077 177.410 176.300 0.055 0.000 1.142 278 D CA 0.240 54.272 54.000 0.053 0.000 0.884 278 D CB 0.746 41.585 40.800 0.065 0.000 1.199 278 D HN 0.302 nan 8.370 nan 0.000 0.438 279 I N 2.043 122.645 120.570 0.053 0.000 2.312 279 I HA -0.028 4.141 4.170 -0.002 0.000 0.291 279 I C 1.554 177.707 176.117 0.059 0.000 1.031 279 I CA -0.433 60.901 61.300 0.057 0.000 1.293 279 I CB 1.370 39.399 38.000 0.048 0.000 1.403 279 I HN 0.222 nan 8.210 nan 0.000 0.484 280 V N 5.292 125.249 119.914 0.071 0.000 3.431 280 V HA 0.359 4.478 4.120 -0.002 0.000 0.253 280 V C 0.645 176.814 176.094 0.124 0.000 1.184 280 V CA 0.526 62.877 62.300 0.084 0.000 1.104 280 V CB 0.071 31.933 31.823 0.065 0.000 0.799 280 V HN 0.513 nan 8.190 nan 0.000 0.462 281 I N 1.823 122.453 120.570 0.100 0.000 2.534 281 I HA 0.588 4.757 4.170 -0.002 0.000 0.288 281 I C -0.537 175.556 176.117 -0.040 0.000 1.077 281 I CA -0.171 61.161 61.300 0.053 0.000 1.051 281 I CB 2.289 40.369 38.000 0.133 0.000 1.234 281 I HN 0.345 nan 8.210 nan 0.000 0.425 282 S N 3.972 119.601 115.700 -0.118 0.000 2.671 282 S HA 0.498 4.967 4.470 -0.002 0.000 0.299 282 S C 0.021 174.496 174.600 -0.207 0.000 1.116 282 S CA -0.742 57.378 58.200 -0.134 0.000 0.912 282 S CB 1.892 65.046 63.200 -0.076 0.000 1.130 282 S HN 0.711 nan 8.310 nan 0.000 0.501 283 N N 0.053 118.646 118.700 -0.177 0.000 2.708 283 N HA -0.185 4.554 4.740 -0.002 0.000 0.251 283 N C 0.073 175.466 175.510 -0.196 0.000 1.017 283 N CA 1.059 54.020 53.050 -0.149 0.000 0.742 283 N CB -1.587 36.841 38.487 -0.098 0.000 0.943 283 N HN 0.997 nan 8.380 nan 0.000 0.539 284 A N 0.021 122.593 122.820 -0.413 0.000 2.269 284 A HA 0.838 5.156 4.320 -0.002 0.000 0.327 284 A C -0.137 177.196 177.584 -0.417 0.000 1.112 284 A CA -0.367 51.273 52.037 -0.662 0.000 0.865 284 A CB 1.090 19.214 19.000 -1.459 0.000 1.227 284 A HN 0.465 nan 8.150 nan 0.000 0.498 285 Y N -3.118 117.021 120.300 -0.268 0.000 2.779 285 Y HA 0.604 5.152 4.550 -0.002 0.000 0.340 285 Y C -1.461 174.476 175.900 0.062 0.000 1.252 285 Y CA -1.214 56.857 58.100 -0.048 0.000 1.072 285 Y CB 0.869 39.143 38.460 -0.309 0.000 1.343 285 Y HN 1.292 nan 8.280 nan 0.000 0.450 286 V N 1.899 121.926 119.914 0.189 0.000 2.711 286 V HA 0.511 4.630 4.120 -0.002 0.000 0.304 286 V C -1.842 174.190 176.094 -0.103 0.000 1.097 286 V CA -0.457 61.775 62.300 -0.114 0.000 0.906 286 V CB 1.733 33.333 31.823 -0.371 0.000 1.015 286 V HN 0.874 nan 8.190 nan 0.000 0.427 287 D N 6.391 126.728 120.400 -0.104 0.000 2.225 287 D HA 0.529 5.168 4.640 -0.002 0.000 0.248 287 D C -0.194 175.977 176.300 -0.215 0.000 1.096 287 D CA 0.204 54.134 54.000 -0.116 0.000 0.863 287 D CB 2.031 42.809 40.800 -0.037 0.000 1.156 287 D HN 0.563 nan 8.370 nan 0.000 0.450 288 L N 1.105 122.234 121.223 -0.158 0.000 2.334 288 L HA 0.672 5.011 4.340 -0.002 0.000 0.270 288 L C 0.686 177.520 176.870 -0.061 0.000 1.018 288 L CA -0.970 53.796 54.840 -0.124 0.000 0.811 288 L CB 1.517 43.526 42.059 -0.083 0.000 1.271 288 L HN 0.331 nan 8.230 nan 0.000 0.443 289 A N 0.000 122.803 122.820 -0.029 0.000 2.254 289 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 289 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 289 A CB 0.000 19.005 19.000 0.008 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486