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 2ok2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTHMEE TSPAVEALEN LDPDSLTPRQ ALEWIYRLKS DATA SEQUENCE LV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 I N 1.676 122.231 120.570 -0.025 0.000 3.496 2 I HA 0.061 4.232 4.170 0.001 0.000 0.301 2 I C 0.581 176.681 176.117 -0.029 0.000 1.217 2 I CA 0.733 62.010 61.300 -0.040 0.000 1.258 2 I CB -0.250 37.720 38.000 -0.050 0.000 1.047 2 I HN 0.444 nan 8.210 nan 0.000 0.502 3 E N 1.798 121.985 120.200 -0.021 0.000 2.299 3 E HA 0.002 4.352 4.350 0.001 0.000 0.272 3 E C 0.202 176.794 176.600 -0.014 0.000 1.043 3 E CA -0.011 56.381 56.400 -0.014 0.000 0.895 3 E CB 0.365 30.060 29.700 -0.009 0.000 1.011 3 E HN 0.403 nan 8.360 nan 0.000 0.432 4 E N 2.572 122.765 120.200 -0.012 0.000 2.384 4 E HA 0.179 4.529 4.350 0.001 0.000 0.266 4 E C 0.609 177.208 176.600 -0.002 0.000 1.012 4 E CA 0.771 57.167 56.400 -0.007 0.000 0.901 4 E CB 0.281 29.977 29.700 -0.006 0.000 0.967 4 E HN 0.679 nan 8.360 nan 0.000 0.435 5 G N 3.511 112.313 108.800 0.005 0.000 2.179 5 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 5 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 5 G C 0.060 174.966 174.900 0.010 0.000 0.990 5 G CA 0.250 45.354 45.100 0.007 0.000 0.646 5 G HN 0.548 nan 8.290 nan 0.000 0.517 6 K N -0.350 120.054 120.400 0.007 0.000 2.477 6 K HA 0.761 5.081 4.320 0.001 0.000 0.255 6 K C -0.869 175.724 176.600 -0.012 0.000 0.952 6 K CA -0.899 55.390 56.287 0.002 0.000 0.826 6 K CB 1.623 34.120 32.500 -0.006 0.000 1.331 6 K HN 0.087 nan 8.250 nan 0.000 0.437 7 L N 2.574 123.775 121.223 -0.036 0.000 2.322 7 L HA 0.517 4.857 4.340 0.001 0.000 0.281 7 L C -0.770 176.045 176.870 -0.092 0.000 1.014 7 L CA -1.144 53.638 54.840 -0.096 0.000 0.815 7 L CB 1.929 43.859 42.059 -0.215 0.000 1.247 7 L HN 0.235 nan 8.230 nan 0.000 0.421 8 V N 4.796 124.662 119.914 -0.080 0.000 2.448 8 V HA 0.498 4.618 4.120 0.001 0.000 0.295 8 V C -0.087 175.977 176.094 -0.050 0.000 1.025 8 V CA -0.343 61.932 62.300 -0.041 0.000 0.859 8 V CB 2.091 33.896 31.823 -0.030 0.000 0.988 8 V HN 0.504 nan 8.190 nan 0.000 0.431 9 I N 3.916 124.518 120.570 0.054 0.000 2.466 9 I HA 0.440 4.611 4.170 0.001 0.000 0.289 9 I C -1.228 175.113 176.117 0.374 0.000 1.026 9 I CA -0.435 60.952 61.300 0.145 0.000 1.078 9 I CB 2.103 40.171 38.000 0.113 0.000 1.249 9 I HN 0.511 nan 8.210 nan 0.000 0.429 10 W N 7.379 128.768 121.300 0.147 0.000 2.520 10 W HA 0.730 5.391 4.660 0.001 0.000 0.323 10 W C -0.329 176.320 176.519 0.217 0.000 1.062 10 W CA -1.122 56.303 57.345 0.134 0.000 1.215 10 W CB 1.396 30.922 29.460 0.110 0.000 1.340 10 W HN 0.256 nan 8.180 nan 0.000 0.516 11 I N 2.609 123.381 120.570 0.337 0.000 2.918 11 I HA 0.296 4.467 4.170 0.001 0.000 0.301 11 I C -0.653 175.555 176.117 0.153 0.000 1.312 11 I CA -0.707 60.732 61.300 0.232 0.000 1.007 11 I CB 1.810 39.791 38.000 -0.033 0.000 1.281 11 I HN 0.241 nan 8.210 nan 0.000 0.440 12 N N 3.265 122.030 118.700 0.109 0.000 2.508 12 N HA 0.255 4.996 4.740 0.001 0.000 0.264 12 N C 1.057 176.558 175.510 -0.015 0.000 1.216 12 N CA 1.029 54.102 53.050 0.039 0.000 0.943 12 N CB 1.597 39.995 38.487 -0.148 0.000 1.113 12 N HN 0.761 nan 8.380 nan 0.000 0.447 13 G N 1.043 109.838 108.800 -0.010 0.000 2.564 13 G HA2 -0.235 3.725 3.960 0.001 0.000 0.216 13 G HA3 -0.235 3.725 3.960 0.001 0.000 0.216 13 G C 0.570 175.491 174.900 0.035 0.000 1.124 13 G CA 0.998 46.106 45.100 0.013 0.000 0.764 13 G HN 0.817 nan 8.290 nan 0.000 0.550 14 D N -0.994 119.326 120.400 -0.134 0.000 2.379 14 D HA 0.100 4.741 4.640 0.001 0.000 0.208 14 D C 0.914 177.118 176.300 -0.161 0.000 1.065 14 D CA 0.037 53.920 54.000 -0.195 0.000 0.848 14 D CB 0.270 40.780 40.800 -0.484 0.000 0.949 14 D HN -0.048 nan 8.370 nan 0.000 0.509 15 K N 0.436 120.753 120.400 -0.140 0.000 2.148 15 K HA 0.541 4.862 4.320 0.001 0.000 0.239 15 K C 0.989 177.526 176.600 -0.104 0.000 1.018 15 K CA -0.664 55.558 56.287 -0.108 0.000 0.923 15 K CB 0.468 32.887 32.500 -0.135 0.000 1.117 15 K HN 0.032 nan 8.250 nan 0.000 0.477 16 G N 1.753 110.480 108.800 -0.121 0.000 3.197 16 G HA2 0.070 4.031 3.960 0.001 0.000 0.257 16 G HA3 0.070 4.031 3.960 0.001 0.000 0.257 16 G C 0.656 175.430 174.900 -0.210 0.000 0.835 16 G CA -0.174 44.809 45.100 -0.196 0.000 2.001 16 G HN 0.602 nan 8.290 nan 0.000 0.625 17 Y N -0.994 119.215 120.300 -0.152 0.000 2.509 17 Y HA 0.009 4.559 4.550 0.001 0.000 0.293 17 Y C 1.933 177.785 175.900 -0.080 0.000 1.133 17 Y CA 0.259 58.273 58.100 -0.143 0.000 1.283 17 Y CB -0.353 37.999 38.460 -0.179 0.000 1.001 17 Y HN 0.244 nan 8.280 nan 0.000 0.555 18 N N 1.228 119.752 118.700 -0.294 0.000 2.207 18 N HA -0.053 4.688 4.740 0.001 0.000 0.182 18 N C 2.165 177.650 175.510 -0.041 0.000 1.020 18 N CA 1.287 54.276 53.050 -0.102 0.000 0.858 18 N CB -0.855 37.525 38.487 -0.178 0.000 0.991 18 N HN 0.573 nan 8.380 nan 0.000 0.427 19 G N 2.097 110.849 108.800 -0.081 0.000 2.553 19 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 19 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 19 G C 1.535 176.443 174.900 0.014 0.000 1.195 19 G CA 0.806 45.889 45.100 -0.029 0.000 0.779 19 G HN 0.276 nan 8.290 nan 0.000 0.577 20 L N 1.323 122.548 121.223 0.004 0.000 2.187 20 L HA 0.096 4.437 4.340 0.001 0.000 0.213 20 L C 2.968 179.911 176.870 0.122 0.000 1.100 20 L CA 2.029 56.899 54.840 0.051 0.000 0.765 20 L CB -0.446 41.588 42.059 -0.043 0.000 0.904 20 L HN 0.261 nan 8.230 nan 0.000 0.437 21 A N -1.407 121.471 122.820 0.097 0.000 2.016 21 A HA -0.126 4.195 4.320 0.001 0.000 0.217 21 A C 2.175 179.826 177.584 0.112 0.000 1.162 21 A CA 1.167 53.268 52.037 0.107 0.000 0.662 21 A CB -0.435 18.629 19.000 0.107 0.000 0.812 21 A HN 0.546 nan 8.150 nan 0.000 0.450 22 E N -0.242 120.016 120.200 0.097 0.000 2.150 22 E HA -0.108 4.243 4.350 0.001 0.000 0.193 22 E C 1.830 178.516 176.600 0.142 0.000 0.985 22 E CA 1.201 57.659 56.400 0.097 0.000 0.814 22 E CB -0.096 29.643 29.700 0.065 0.000 0.752 22 E HN 0.451 nan 8.360 nan 0.000 0.466 23 V N 0.233 120.255 119.914 0.180 0.000 2.488 23 V HA -0.112 4.009 4.120 0.001 0.000 0.246 23 V C 2.330 178.678 176.094 0.423 0.000 1.046 23 V CA 1.708 64.168 62.300 0.267 0.000 1.053 23 V CB -0.724 31.225 31.823 0.210 0.000 0.679 23 V HN 0.355 nan 8.190 nan 0.000 0.458 24 G N -0.182 108.832 108.800 0.357 0.000 2.450 24 G HA2 -0.281 3.680 3.960 0.001 0.000 0.220 24 G HA3 -0.281 3.680 3.960 0.001 0.000 0.220 24 G C 1.660 176.680 174.900 0.200 0.000 1.130 24 G CA 0.859 46.096 45.100 0.228 0.000 0.760 24 G HN 0.372 nan 8.290 nan 0.000 0.557 25 K N 0.957 121.457 120.400 0.167 0.000 2.228 25 K HA 0.048 4.368 4.320 0.001 0.000 0.202 25 K C 2.213 178.895 176.600 0.135 0.000 1.051 25 K CA 0.832 57.191 56.287 0.121 0.000 0.960 25 K CB -0.241 32.315 32.500 0.094 0.000 0.743 25 K HN 0.303 nan 8.250 nan 0.000 0.458 26 K N -0.414 120.104 120.400 0.196 0.000 2.103 26 K HA -0.100 4.221 4.320 0.001 0.000 0.204 26 K C 2.111 178.854 176.600 0.237 0.000 1.052 26 K CA 0.791 57.219 56.287 0.235 0.000 0.945 26 K CB -0.191 32.494 32.500 0.309 0.000 0.722 26 K HN 0.060 nan 8.250 nan 0.000 0.443 27 F N 2.123 122.065 119.950 -0.013 0.000 2.134 27 F HA -0.202 4.325 4.527 0.001 0.000 0.299 27 F C 2.370 178.085 175.800 -0.141 0.000 1.097 27 F CA 1.854 59.659 58.000 -0.324 0.000 1.264 27 F CB 0.049 38.878 39.000 -0.284 0.000 1.001 27 F HN 0.177 nan 8.300 nan 0.000 0.479 28 E N 0.298 120.492 120.200 -0.010 0.000 2.106 28 E HA -0.249 4.102 4.350 0.001 0.000 0.192 28 E C 2.313 178.863 176.600 -0.084 0.000 0.984 28 E CA 1.136 57.495 56.400 -0.069 0.000 0.806 28 E CB -0.198 29.507 29.700 0.008 0.000 0.750 28 E HN 0.360 nan 8.360 nan 0.000 0.458 29 K N 0.268 120.653 120.400 -0.026 0.000 2.001 29 K HA -0.172 4.148 4.320 0.001 0.000 0.208 29 K C 1.414 177.997 176.600 -0.029 0.000 1.048 29 K CA 1.851 58.134 56.287 -0.006 0.000 0.932 29 K CB -0.024 32.500 32.500 0.040 0.000 0.715 29 K HN 0.080 nan 8.250 nan 0.000 0.437 30 D N -0.668 119.716 120.400 -0.026 0.000 2.269 30 D HA -0.057 4.584 4.640 0.001 0.000 0.208 30 D C 1.094 177.320 176.300 -0.122 0.000 0.963 30 D CA 1.093 55.086 54.000 -0.013 0.000 0.864 30 D CB 0.342 41.228 40.800 0.143 0.000 0.936 30 D HN 0.270 nan 8.370 nan 0.000 0.505 31 T N -2.480 111.910 114.554 -0.273 0.000 2.980 31 T HA 0.332 4.683 4.350 0.001 0.000 0.252 31 T C 1.444 175.994 174.700 -0.251 0.000 0.962 31 T CA 0.422 62.306 62.100 -0.360 0.000 0.932 31 T CB 1.464 69.826 68.868 -0.842 0.000 1.188 31 T HN 0.150 nan 8.240 nan 0.000 0.500 32 G N 1.795 110.473 108.800 -0.203 0.000 2.176 32 G HA2 -0.193 3.767 3.960 0.001 0.000 0.253 32 G HA3 -0.193 3.767 3.960 0.001 0.000 0.253 32 G C -0.013 174.826 174.900 -0.102 0.000 0.979 32 G CA -0.322 44.708 45.100 -0.116 0.000 0.641 32 G HN 0.445 nan 8.290 nan 0.000 0.530 33 I N 1.600 122.078 120.570 -0.154 0.000 2.337 33 I HA 0.325 4.496 4.170 0.001 0.000 0.291 33 I C 0.792 176.915 176.117 0.011 0.000 1.046 33 I CA -1.066 60.201 61.300 -0.055 0.000 1.324 33 I CB 0.981 38.981 38.000 -0.001 0.000 1.409 33 I HN 0.209 nan 8.210 nan 0.000 0.494 34 K N 5.279 125.686 120.400 0.012 0.000 2.326 34 K HA 0.431 4.751 4.320 0.001 0.000 0.275 34 K C -1.005 175.601 176.600 0.010 0.000 1.018 34 K CA -0.254 56.042 56.287 0.016 0.000 0.962 34 K CB 0.857 33.361 32.500 0.007 0.000 0.953 34 K HN 0.400 nan 8.250 nan 0.000 0.475 35 V N 3.574 123.483 119.914 -0.008 0.000 2.444 35 V HA 0.257 4.378 4.120 0.001 0.000 0.294 35 V C -0.770 175.300 176.094 -0.041 0.000 1.022 35 V CA -0.800 61.449 62.300 -0.085 0.000 0.850 35 V CB 1.928 33.633 31.823 -0.197 0.000 0.992 35 V HN 0.869 nan 8.190 nan 0.000 0.426 36 T N 4.410 118.948 114.554 -0.028 0.000 2.770 36 T HA 0.507 4.857 4.350 0.001 0.000 0.283 36 T C -0.281 174.448 174.700 0.049 0.000 0.988 36 T CA -0.374 61.738 62.100 0.021 0.000 0.957 36 T CB 1.468 70.358 68.868 0.037 0.000 0.930 36 T HN 0.325 nan 8.240 nan 0.000 0.443 37 V N 4.364 124.320 119.914 0.069 0.000 2.383 37 V HA 0.400 4.521 4.120 0.001 0.000 0.275 37 V C 0.198 176.362 176.094 0.117 0.000 1.036 37 V CA -0.567 61.797 62.300 0.105 0.000 0.889 37 V CB 1.043 32.933 31.823 0.111 0.000 0.985 37 V HN 0.838 nan 8.190 nan 0.000 0.459 38 E N 2.707 122.991 120.200 0.141 0.000 2.256 38 E HA 0.546 4.897 4.350 0.001 0.000 0.267 38 E C -1.103 175.443 176.600 -0.091 0.000 0.892 38 E CA -0.793 55.602 56.400 -0.009 0.000 0.775 38 E CB 1.987 31.691 29.700 0.006 0.000 1.207 38 E HN 0.982 nan 8.360 nan 0.000 0.420 39 H N -0.111 118.750 119.070 -0.349 0.000 2.348 39 H HA 0.362 4.919 4.556 0.001 0.000 0.232 39 H C -2.593 172.514 175.328 -0.369 0.000 1.419 39 H CA -2.179 53.644 56.048 -0.376 0.000 1.416 39 H CB -0.229 29.186 29.762 -0.578 0.000 1.510 39 H HN 0.177 nan 8.280 nan 0.000 0.507 40 P HA 0.128 nan 4.420 nan 0.000 0.276 40 P C -0.362 176.738 177.300 -0.334 0.000 1.252 40 P CA -0.498 62.295 63.100 -0.512 0.000 0.802 40 P CB 1.351 32.590 31.700 -0.769 0.000 1.035 41 D N 1.057 121.299 120.400 -0.264 0.000 2.389 41 D HA 0.044 4.685 4.640 0.001 0.000 0.247 41 D C 0.454 176.653 176.300 -0.169 0.000 1.128 41 D CA 0.289 54.188 54.000 -0.168 0.000 0.884 41 D CB 0.163 40.880 40.800 -0.138 0.000 1.194 41 D HN 0.336 nan 8.370 nan 0.000 0.441 42 K N 0.733 121.062 120.400 -0.117 0.000 3.096 42 K HA -0.221 4.100 4.320 0.001 0.000 0.266 42 K C 1.103 177.591 176.600 -0.186 0.000 1.043 42 K CA 0.111 56.317 56.287 -0.136 0.000 0.758 42 K CB -1.568 30.862 32.500 -0.117 0.000 1.260 42 K HN 0.373 nan 8.250 nan 0.000 0.481 43 L N -0.556 120.555 121.223 -0.187 0.000 2.291 43 L HA -0.064 4.277 4.340 0.001 0.000 0.214 43 L C 2.240 179.032 176.870 -0.130 0.000 1.120 43 L CA 1.737 56.486 54.840 -0.153 0.000 0.799 43 L CB -0.310 41.698 42.059 -0.085 0.000 0.925 43 L HN 0.276 nan 8.230 nan 0.000 0.446 44 E N 1.982 121.880 120.200 -0.504 0.000 2.347 44 E HA -0.255 4.095 4.350 0.001 0.000 0.196 44 E C 1.535 177.986 176.600 -0.248 0.000 1.008 44 E CA 1.552 57.544 56.400 -0.681 0.000 0.852 44 E CB -0.325 28.289 29.700 -1.811 0.000 0.783 44 E HN 0.929 nan 8.360 nan 0.000 0.505 45 E N 0.843 120.934 120.200 -0.182 0.000 2.307 45 E HA 0.045 4.395 4.350 0.001 0.000 0.195 45 E C 1.869 178.445 176.600 -0.041 0.000 0.975 45 E CA -0.165 56.186 56.400 -0.081 0.000 0.878 45 E CB -0.077 29.573 29.700 -0.084 0.000 0.845 45 E HN 0.071 nan 8.360 nan 0.000 0.488 46 K N 0.620 121.013 120.400 -0.012 0.000 2.062 46 K HA -0.076 4.244 4.320 0.001 0.000 0.205 46 K C 1.976 178.673 176.600 0.163 0.000 1.051 46 K CA 1.100 57.424 56.287 0.063 0.000 0.941 46 K CB -0.342 32.187 32.500 0.049 0.000 0.719 46 K HN 0.082 nan 8.250 nan 0.000 0.440 47 F N 3.827 123.837 119.950 0.100 0.000 2.043 47 F HA -0.173 4.354 4.527 0.001 0.000 0.297 47 F C -0.963 174.714 175.800 -0.205 0.000 1.121 47 F CA 1.509 59.477 58.000 -0.053 0.000 1.199 47 F CB -1.094 37.748 39.000 -0.264 0.000 0.968 47 F HN -0.022 nan 8.300 nan 0.000 0.478 48 P HA -0.214 nan 4.420 nan 0.000 0.220 48 P C 1.365 178.654 177.300 -0.018 0.000 1.148 48 P CA 1.648 64.579 63.100 -0.283 0.000 0.803 48 P CB -0.327 31.378 31.700 0.009 0.000 0.782 49 Q N 0.635 120.434 119.800 -0.001 0.000 2.079 49 Q HA -0.103 4.238 4.340 0.001 0.000 0.200 49 Q C 1.999 178.140 176.000 0.234 0.000 0.974 49 Q CA 2.150 58.021 55.803 0.114 0.000 0.840 49 Q CB -0.214 28.482 28.738 -0.070 0.000 0.898 49 Q HN 0.193 nan 8.270 nan 0.000 0.430 50 V N -3.255 116.665 119.914 0.011 0.000 2.992 50 V HA 0.284 4.405 4.120 0.001 0.000 0.250 50 V C 1.999 177.975 176.094 -0.197 0.000 1.090 50 V CA 0.939 63.225 62.300 -0.024 0.000 1.101 50 V CB -0.480 31.353 31.823 0.017 0.000 0.743 50 V HN 0.304 nan 8.190 nan 0.000 0.468 51 A N 1.051 123.592 122.820 -0.464 0.000 2.015 51 A HA 0.200 4.521 4.320 0.001 0.000 0.219 51 A C 2.400 179.774 177.584 -0.351 0.000 1.163 51 A CA 1.732 53.430 52.037 -0.565 0.000 0.646 51 A CB -0.862 17.429 19.000 -1.182 0.000 0.806 51 A HN 0.950 nan 8.150 nan 0.000 0.448 52 A N -0.220 122.436 122.820 -0.272 0.000 2.076 52 A HA -0.067 4.254 4.320 0.001 0.000 0.220 52 A C 1.957 179.330 177.584 -0.352 0.000 1.160 52 A CA 2.132 53.970 52.037 -0.333 0.000 0.653 52 A CB -0.851 17.862 19.000 -0.479 0.000 0.801 52 A HN 0.841 nan 8.150 nan 0.000 0.455 53 T N -5.608 108.808 114.554 -0.229 0.000 3.182 53 T HA 0.463 4.814 4.350 0.001 0.000 0.277 53 T C 1.039 175.657 174.700 -0.137 0.000 1.013 53 T CA 0.848 62.840 62.100 -0.181 0.000 0.900 53 T CB 0.112 68.923 68.868 -0.094 0.000 1.098 53 T HN 1.674 nan 8.240 nan 0.000 0.543 54 G N 1.288 109.991 108.800 -0.161 0.000 2.147 54 G HA2 -0.189 3.772 3.960 0.001 0.000 0.244 54 G HA3 -0.189 3.772 3.960 0.001 0.000 0.244 54 G C -0.347 174.479 174.900 -0.124 0.000 1.005 54 G CA 0.191 45.208 45.100 -0.138 0.000 0.713 54 G HN 0.592 nan 8.290 nan 0.000 0.515 55 D N -0.354 119.964 120.400 -0.137 0.000 2.595 55 D HA 0.697 5.338 4.640 0.001 0.000 0.268 55 D C 1.039 177.223 176.300 -0.193 0.000 1.181 55 D CA 0.839 54.770 54.000 -0.116 0.000 1.085 55 D CB 0.928 41.693 40.800 -0.058 0.000 1.186 55 D HN 1.361 nan 8.370 nan 0.000 0.621 56 G N 0.118 108.806 108.800 -0.187 0.000 2.627 56 G HA2 -0.086 3.875 3.960 0.001 0.000 0.214 56 G HA3 -0.086 3.875 3.960 0.001 0.000 0.214 56 G C -2.837 171.786 174.900 -0.463 0.000 1.331 56 G CA -0.724 44.138 45.100 -0.398 0.000 0.891 56 G HN 0.452 nan 8.290 nan 0.000 0.539 57 P HA 0.375 nan 4.420 nan 0.000 0.281 57 P C -0.001 177.130 177.300 -0.281 0.000 1.264 57 P CA -0.282 62.437 63.100 -0.635 0.000 0.824 57 P CB 1.073 32.087 31.700 -1.144 0.000 1.092 58 D N 0.105 120.397 120.400 -0.180 0.000 2.123 58 D HA 0.032 4.672 4.640 0.001 0.000 0.200 58 D C 0.650 176.912 176.300 -0.064 0.000 0.976 58 D CA 1.478 55.423 54.000 -0.091 0.000 0.831 58 D CB 0.281 41.038 40.800 -0.073 0.000 0.974 58 D HN 0.348 nan 8.370 nan 0.000 0.469 59 I N 1.023 121.551 120.570 -0.070 0.000 2.436 59 I HA 0.306 4.476 4.170 0.001 0.000 0.289 59 I C -0.711 175.410 176.117 0.007 0.000 1.010 59 I CA -0.906 60.390 61.300 -0.006 0.000 1.098 59 I CB 2.790 40.844 38.000 0.090 0.000 1.266 59 I HN -0.204 nan 8.210 nan 0.000 0.434 60 I N 6.112 126.640 120.570 -0.070 0.000 2.362 60 I HA 0.467 4.638 4.170 0.001 0.000 0.289 60 I C -1.392 174.834 176.117 0.183 0.000 0.994 60 I CA -0.035 61.247 61.300 -0.029 0.000 1.158 60 I CB 0.798 38.404 38.000 -0.658 0.000 1.315 60 I HN 0.235 nan 8.210 nan 0.000 0.451 61 F N 7.911 128.012 119.950 0.251 0.000 2.408 61 F HA 0.551 5.079 4.527 0.001 0.000 0.344 61 F C -0.341 175.725 175.800 0.444 0.000 1.112 61 F CA -0.044 58.137 58.000 0.301 0.000 1.096 61 F CB 1.083 40.200 39.000 0.196 0.000 1.129 61 F HN 0.471 nan 8.300 nan 0.000 0.486 62 W N 2.033 123.558 121.300 0.375 0.000 3.059 62 W HA 0.609 5.270 4.660 0.001 0.000 0.329 62 W C -1.311 175.358 176.519 0.250 0.000 1.246 62 W CA -1.315 56.183 57.345 0.255 0.000 1.190 62 W CB 1.500 31.074 29.460 0.189 0.000 1.423 62 W HN 0.638 nan 8.180 nan 0.000 0.571 63 A N 2.534 125.140 122.820 -0.358 0.000 2.507 63 A HA 0.003 4.323 4.320 0.001 0.000 0.235 63 A C 1.387 179.131 177.584 0.266 0.000 1.070 63 A CA 0.948 52.939 52.037 -0.077 0.000 0.768 63 A CB -0.138 18.690 19.000 -0.286 0.000 1.011 63 A HN 0.787 nan 8.150 nan 0.000 0.502 64 H N 1.332 120.485 119.070 0.138 0.000 2.518 64 H HA -0.147 4.410 4.556 0.001 0.000 0.289 64 H C 1.038 176.511 175.328 0.243 0.000 1.051 64 H CA 1.418 57.555 56.048 0.149 0.000 1.280 64 H CB -0.403 29.351 29.762 -0.014 0.000 1.380 64 H HN 0.830 nan 8.280 nan 0.000 0.566 65 D N 1.519 121.668 120.400 -0.418 0.000 2.218 65 D HA -0.186 4.455 4.640 0.001 0.000 0.204 65 D C 1.747 177.994 176.300 -0.089 0.000 0.976 65 D CA 0.521 54.355 54.000 -0.277 0.000 0.853 65 D CB -0.311 40.385 40.800 -0.173 0.000 0.939 65 D HN 0.280 nan 8.370 nan 0.000 0.481 66 R N -0.666 119.805 120.500 -0.048 0.000 2.276 66 R HA 0.059 4.400 4.340 0.001 0.000 0.203 66 R C 1.806 177.585 176.300 -0.869 0.000 1.017 66 R CA 0.060 55.882 56.100 -0.463 0.000 1.010 66 R CB -0.530 29.386 30.300 -0.639 0.000 0.900 66 R HN 0.282 nan 8.270 nan 0.000 0.469 67 F N 0.003 119.666 119.950 -0.480 0.000 2.456 67 F HA 0.078 4.605 4.527 0.001 0.000 0.298 67 F C 2.409 177.986 175.800 -0.372 0.000 1.104 67 F CA 1.038 58.813 58.000 -0.375 0.000 1.435 67 F CB -0.434 38.514 39.000 -0.085 0.000 1.078 67 F HN 0.086 nan 8.300 nan 0.000 0.546 68 G N -0.390 108.236 108.800 -0.291 0.000 2.421 68 G HA2 -0.107 3.854 3.960 0.001 0.000 0.217 68 G HA3 -0.107 3.854 3.960 0.001 0.000 0.217 68 G C 2.050 176.522 174.900 -0.713 0.000 1.143 68 G CA 0.722 45.369 45.100 -0.756 0.000 0.784 68 G HN 0.465 nan 8.290 nan 0.000 0.541 69 G N 0.028 108.586 108.800 -0.404 0.000 2.422 69 G HA2 -0.178 3.782 3.960 0.001 0.000 0.218 69 G HA3 -0.178 3.782 3.960 0.001 0.000 0.218 69 G C 1.596 176.474 174.900 -0.036 0.000 1.146 69 G CA 0.928 45.902 45.100 -0.210 0.000 0.769 69 G HN 0.358 nan 8.290 nan 0.000 0.547 70 Y N 1.208 121.423 120.300 -0.143 0.000 2.163 70 Y HA 0.102 4.653 4.550 0.001 0.000 0.288 70 Y C 3.116 178.989 175.900 -0.045 0.000 1.136 70 Y CA 0.089 58.156 58.100 -0.055 0.000 1.147 70 Y CB -1.255 37.174 38.460 -0.052 0.000 0.987 70 Y HN 0.260 nan 8.280 nan 0.000 0.509 71 A N -0.090 122.756 122.820 0.043 0.000 1.877 71 A HA -0.269 4.051 4.320 0.001 0.000 0.216 71 A C 2.240 179.855 177.584 0.052 0.000 1.186 71 A CA 1.933 53.996 52.037 0.044 0.000 0.620 71 A CB -0.854 18.147 19.000 0.002 0.000 0.822 71 A HN 0.413 nan 8.150 nan 0.000 0.443 72 Q N 0.631 120.391 119.800 -0.068 0.000 2.096 72 Q HA -0.125 4.215 4.340 0.001 0.000 0.204 72 Q C 1.736 177.777 176.000 0.068 0.000 0.982 72 Q CA 2.265 58.113 55.803 0.074 0.000 0.850 72 Q CB -0.493 28.258 28.738 0.021 0.000 0.901 72 Q HN 0.527 nan 8.270 nan 0.000 0.422 73 S N -0.573 115.159 115.700 0.054 0.000 2.720 73 S HA 0.239 4.710 4.470 0.001 0.000 0.222 73 S C 0.986 175.597 174.600 0.018 0.000 0.958 73 S CA 0.453 58.677 58.200 0.041 0.000 0.943 73 S CB -0.317 62.917 63.200 0.056 0.000 0.779 73 S HN 0.703 nan 8.310 nan 0.000 0.526 74 G N 1.477 110.304 108.800 0.045 0.000 2.179 74 G HA2 -0.268 3.692 3.960 0.001 0.000 0.257 74 G HA3 -0.268 3.692 3.960 0.001 0.000 0.257 74 G C 0.471 175.383 174.900 0.020 0.000 1.010 74 G CA 0.414 45.533 45.100 0.032 0.000 0.736 74 G HN 0.566 nan 8.290 nan 0.000 0.513 75 L N -1.149 120.103 121.223 0.047 0.000 2.558 75 L HA 0.406 4.746 4.340 0.001 0.000 0.225 75 L C 1.087 178.035 176.870 0.131 0.000 1.128 75 L CA 0.332 55.191 54.840 0.031 0.000 0.868 75 L CB 0.028 42.068 42.059 -0.031 0.000 1.006 75 L HN 0.217 nan 8.230 nan 0.000 0.454 76 L N -0.292 121.018 121.223 0.144 0.000 2.381 76 L HA 0.651 4.991 4.340 0.001 0.000 0.268 76 L C 0.024 176.960 176.870 0.109 0.000 0.997 76 L CA -0.665 54.273 54.840 0.164 0.000 0.818 76 L CB 1.958 44.154 42.059 0.228 0.000 1.310 76 L HN -0.143 nan 8.230 nan 0.000 0.416 77 A N 1.683 124.557 122.820 0.089 0.000 2.371 77 A HA 0.273 4.593 4.320 0.001 0.000 0.257 77 A C -0.061 177.553 177.584 0.050 0.000 1.089 77 A CA -0.265 51.807 52.037 0.058 0.000 0.794 77 A CB 0.496 19.524 19.000 0.046 0.000 1.029 77 A HN 0.791 nan 8.150 nan 0.000 0.488 78 E N 1.368 121.588 120.200 0.033 0.000 2.344 78 E HA 0.337 4.688 4.350 0.001 0.000 0.270 78 E C -0.284 176.302 176.600 -0.024 0.000 1.021 78 E CA -0.301 56.105 56.400 0.011 0.000 0.887 78 E CB 0.299 30.004 29.700 0.008 0.000 0.997 78 E HN 0.562 nan 8.360 nan 0.000 0.429 79 I N 1.633 122.157 120.570 -0.077 0.000 2.499 79 I HA 0.379 4.550 4.170 0.001 0.000 0.296 79 I C -0.053 175.980 176.117 -0.139 0.000 0.992 79 I CA -0.565 60.648 61.300 -0.145 0.000 1.297 79 I CB 1.812 39.577 38.000 -0.392 0.000 1.410 79 I HN 0.382 nan 8.210 nan 0.000 0.507 80 T N 2.053 116.551 114.554 -0.094 0.000 3.532 80 T HA 0.409 4.759 4.350 0.001 0.000 0.241 80 T C -2.259 172.406 174.700 -0.058 0.000 1.238 80 T CA -1.240 60.811 62.100 -0.080 0.000 1.405 80 T CB -0.448 68.394 68.868 -0.043 0.000 0.971 80 T HN 0.577 nan 8.240 nan 0.000 0.640 81 P HA 0.113 nan 4.420 nan 0.000 0.264 81 P C -0.097 177.206 177.300 0.005 0.000 1.183 81 P CA 0.091 63.206 63.100 0.025 0.000 0.763 81 P CB 0.725 32.510 31.700 0.142 0.000 0.807 82 D N 2.503 122.939 120.400 0.060 0.000 2.384 82 D HA 0.007 4.647 4.640 0.001 0.000 0.244 82 D C 1.101 177.434 176.300 0.055 0.000 1.251 82 D CA -0.303 53.724 54.000 0.044 0.000 0.961 82 D CB 0.616 41.445 40.800 0.048 0.000 1.116 82 D HN 0.051 nan 8.370 nan 0.000 0.484 83 K N 0.031 120.441 120.400 0.017 0.000 2.097 83 K HA -0.031 4.290 4.320 0.001 0.000 0.205 83 K C 1.928 178.550 176.600 0.036 0.000 1.050 83 K CA 1.325 57.609 56.287 -0.005 0.000 0.938 83 K CB -0.930 31.561 32.500 -0.014 0.000 0.718 83 K HN 0.577 nan 8.250 nan 0.000 0.442 84 A N 0.017 122.875 122.820 0.064 0.000 1.940 84 A HA -0.181 4.140 4.320 0.001 0.000 0.219 84 A C 2.167 179.819 177.584 0.112 0.000 1.176 84 A CA 1.473 53.554 52.037 0.073 0.000 0.631 84 A CB -0.656 18.389 19.000 0.075 0.000 0.814 84 A HN 0.399 nan 8.150 nan 0.000 0.446 85 F N 0.009 119.991 119.950 0.054 0.000 2.179 85 F HA -0.055 4.473 4.527 0.001 0.000 0.292 85 F C 2.485 178.413 175.800 0.214 0.000 1.089 85 F CA 1.649 59.719 58.000 0.117 0.000 1.295 85 F CB -0.318 38.765 39.000 0.139 0.000 1.041 85 F HN 0.230 nan 8.300 nan 0.000 0.487 86 Q N 0.165 120.134 119.800 0.283 0.000 2.152 86 Q HA -0.260 4.081 4.340 0.001 0.000 0.206 86 Q C 1.477 177.607 176.000 0.217 0.000 0.985 86 Q CA 1.872 57.780 55.803 0.176 0.000 0.863 86 Q CB -0.383 28.172 28.738 -0.306 0.000 0.904 86 Q HN 0.418 nan 8.270 nan 0.000 0.422 87 D N 0.087 120.520 120.400 0.054 0.000 2.351 87 D HA -0.094 4.546 4.640 0.001 0.000 0.216 87 D C 1.169 177.431 176.300 -0.062 0.000 0.968 87 D CA 0.911 54.919 54.000 0.013 0.000 0.899 87 D CB 0.033 40.830 40.800 -0.005 0.000 0.907 87 D HN 0.213 nan 8.370 nan 0.000 0.514 88 K N -0.477 119.837 120.400 -0.144 0.000 2.365 88 K HA 0.102 4.423 4.320 0.001 0.000 0.197 88 K C 0.645 177.053 176.600 -0.319 0.000 1.042 88 K CA 0.375 56.499 56.287 -0.272 0.000 0.987 88 K CB 0.773 33.015 32.500 -0.430 0.000 0.779 88 K HN 0.124 nan 8.250 nan 0.000 0.484 89 L N 0.652 121.737 121.223 -0.229 0.000 2.333 89 L HA 0.333 4.674 4.340 0.001 0.000 0.269 89 L C -0.454 176.260 176.870 -0.261 0.000 1.010 89 L CA -1.226 53.407 54.840 -0.345 0.000 0.818 89 L CB 1.028 42.748 42.059 -0.564 0.000 1.306 89 L HN -0.053 nan 8.230 nan 0.000 0.430 90 Y N 2.082 122.240 120.300 -0.236 0.000 2.511 90 Y HA 0.030 4.581 4.550 0.001 0.000 0.332 90 Y C -1.375 174.454 175.900 -0.119 0.000 1.177 90 Y CA -0.998 57.018 58.100 -0.140 0.000 1.422 90 Y CB 0.138 38.492 38.460 -0.177 0.000 1.271 90 Y HN 0.436 nan 8.280 nan 0.000 0.550 91 P HA -0.259 nan 4.420 nan 0.000 0.216 91 P C 1.372 178.801 177.300 0.214 0.000 1.153 91 P CA 1.752 65.026 63.100 0.291 0.000 0.858 91 P CB -0.148 31.708 31.700 0.259 0.000 0.789 92 F N -0.500 119.542 119.950 0.154 0.000 2.451 92 F HA -0.084 4.443 4.527 0.001 0.000 0.299 92 F C 1.770 177.590 175.800 0.033 0.000 1.101 92 F CA 1.383 59.435 58.000 0.087 0.000 1.436 92 F CB -2.045 36.985 39.000 0.050 0.000 1.074 92 F HN -0.100 nan 8.300 nan 0.000 0.553 93 T N -3.340 110.749 114.554 -0.775 0.000 2.896 93 T HA -0.151 4.199 4.350 0.001 0.000 0.263 93 T C 1.592 176.098 174.700 -0.324 0.000 1.050 93 T CA 0.964 62.679 62.100 -0.642 0.000 1.140 93 T CB -1.149 67.277 68.868 -0.737 0.000 0.877 93 T HN 0.574 nan 8.240 nan 0.000 0.457 94 W N 2.109 123.317 121.300 -0.153 0.000 2.363 94 W HA 0.016 4.676 4.660 0.001 0.000 0.296 94 W C 2.120 178.605 176.519 -0.057 0.000 1.212 94 W CA 0.341 57.636 57.345 -0.083 0.000 1.260 94 W CB -0.190 29.244 29.460 -0.044 0.000 1.131 94 W HN 0.204 nan 8.180 nan 0.000 0.530 95 D N 0.155 120.679 120.400 0.207 0.000 2.158 95 D HA -0.192 4.449 4.640 0.001 0.000 0.197 95 D C 2.150 178.500 176.300 0.083 0.000 0.995 95 D CA 1.820 55.906 54.000 0.145 0.000 0.846 95 D CB -0.802 40.091 40.800 0.156 0.000 0.941 95 D HN 0.151 nan 8.370 nan 0.000 0.456 96 A N 0.388 123.196 122.820 -0.020 0.000 2.066 96 A HA -0.053 4.267 4.320 0.001 0.000 0.218 96 A C 2.039 179.599 177.584 -0.039 0.000 1.157 96 A CA 1.214 53.151 52.037 -0.165 0.000 0.670 96 A CB -0.173 18.484 19.000 -0.572 0.000 0.804 96 A HN 0.238 nan 8.150 nan 0.000 0.453 97 V N -3.230 116.684 119.914 0.001 0.000 3.342 97 V HA 0.366 4.486 4.120 0.001 0.000 0.322 97 V C 0.501 176.661 176.094 0.110 0.000 1.370 97 V CA -0.310 62.004 62.300 0.023 0.000 1.170 97 V CB -0.829 30.955 31.823 -0.064 0.000 1.101 97 V HN 0.383 nan 8.190 nan 0.000 0.442 98 R N 0.770 121.356 120.500 0.144 0.000 2.312 98 R HA 0.513 4.854 4.340 0.001 0.000 0.311 98 R C -1.745 174.682 176.300 0.211 0.000 1.004 98 R CA -0.703 55.485 56.100 0.147 0.000 0.902 98 R CB 1.315 31.680 30.300 0.109 0.000 1.073 98 R HN 0.476 nan 8.270 nan 0.000 0.457 99 Y N 4.645 124.981 120.300 0.060 0.000 2.354 99 Y HA 0.147 4.698 4.550 0.001 0.000 0.330 99 Y C -0.346 175.581 175.900 0.046 0.000 1.011 99 Y CA -1.023 57.114 58.100 0.061 0.000 1.099 99 Y CB 1.137 39.643 38.460 0.077 0.000 1.179 99 Y HN 0.920 nan 8.280 nan 0.000 0.442 100 N N 4.067 122.428 118.700 -0.565 0.000 2.721 100 N HA -0.190 4.551 4.740 0.001 0.000 0.249 100 N C 0.704 176.125 175.510 -0.149 0.000 1.072 100 N CA 2.123 54.922 53.050 -0.418 0.000 0.710 100 N CB -1.161 37.015 38.487 -0.518 0.000 0.993 100 N HN 1.674 nan 8.380 nan 0.000 0.547 101 G N -1.611 107.138 108.800 -0.086 0.000 2.159 101 G HA2 -0.324 3.636 3.960 0.001 0.000 0.256 101 G HA3 -0.324 3.636 3.960 0.001 0.000 0.256 101 G C -0.106 174.785 174.900 -0.017 0.000 0.977 101 G CA 0.753 45.829 45.100 -0.040 0.000 0.652 101 G HN 0.645 nan 8.290 nan 0.000 0.531 102 K N -0.213 120.195 120.400 0.013 0.000 2.259 102 K HA 0.660 4.980 4.320 0.001 0.000 0.252 102 K C 0.169 176.797 176.600 0.047 0.000 0.936 102 K CA -0.948 55.355 56.287 0.026 0.000 0.810 102 K CB 1.959 34.491 32.500 0.054 0.000 1.143 102 K HN 0.096 nan 8.250 nan 0.000 0.427 103 L N 4.403 125.628 121.223 0.003 0.000 2.319 103 L HA 0.255 4.595 4.340 0.001 0.000 0.280 103 L C 1.002 177.879 176.870 0.012 0.000 1.099 103 L CA -0.003 54.843 54.840 0.010 0.000 0.828 103 L CB 0.273 42.288 42.059 -0.073 0.000 1.150 103 L HN 0.709 nan 8.230 nan 0.000 0.442 104 I N 0.235 120.834 120.570 0.048 0.000 4.081 104 I HA 0.644 4.815 4.170 0.001 0.000 0.333 104 I C 0.282 176.415 176.117 0.026 0.000 1.413 104 I CA -0.224 61.122 61.300 0.076 0.000 1.110 104 I CB 0.591 38.700 38.000 0.182 0.000 1.082 104 I HN 0.488 nan 8.210 nan 0.000 0.402 105 A N 0.089 122.848 122.820 -0.103 0.000 2.583 105 A HA 0.648 4.969 4.320 0.001 0.000 0.292 105 A C -2.075 175.380 177.584 -0.215 0.000 1.045 105 A CA -0.447 51.458 52.037 -0.220 0.000 0.672 105 A CB 0.529 19.161 19.000 -0.614 0.000 1.283 105 A HN 0.135 nan 8.150 nan 0.000 0.419 106 Y N 1.257 121.485 120.300 -0.119 0.000 2.320 106 Y HA 0.499 5.049 4.550 0.001 0.000 0.334 106 Y C -2.014 173.715 175.900 -0.284 0.000 1.055 106 Y CA -1.921 56.117 58.100 -0.102 0.000 1.143 106 Y CB 1.330 39.758 38.460 -0.053 0.000 1.193 106 Y HN 0.420 nan 8.280 nan 0.000 0.477 107 P HA 0.143 nan 4.420 nan 0.000 0.280 107 P C -0.036 177.135 177.300 -0.215 0.000 1.244 107 P CA 0.060 62.971 63.100 -0.316 0.000 0.784 107 P CB 1.457 32.858 31.700 -0.498 0.000 0.913 108 I N 0.869 121.372 120.570 -0.111 0.000 3.443 108 I HA 0.379 4.550 4.170 0.001 0.000 0.277 108 I C 0.951 177.069 176.117 0.001 0.000 1.169 108 I CA 0.206 61.500 61.300 -0.011 0.000 1.419 108 I CB -0.776 37.297 38.000 0.121 0.000 1.331 108 I HN 0.333 nan 8.210 nan 0.000 0.458 109 A N 0.672 123.493 122.820 0.002 0.000 2.594 109 A HA 0.636 4.956 4.320 0.001 0.000 0.296 109 A C -1.255 176.357 177.584 0.048 0.000 1.061 109 A CA -0.377 51.682 52.037 0.037 0.000 0.689 109 A CB 1.425 20.471 19.000 0.076 0.000 1.280 109 A HN -0.163 nan 8.150 nan 0.000 0.406 110 V N 1.796 121.757 119.914 0.078 0.000 2.407 110 V HA 0.416 4.537 4.120 0.001 0.000 0.278 110 V C -0.049 176.133 176.094 0.147 0.000 1.037 110 V CA -0.176 62.203 62.300 0.131 0.000 0.900 110 V CB 1.095 33.034 31.823 0.193 0.000 0.983 110 V HN 0.860 nan 8.190 nan 0.000 0.459 111 E N 3.249 123.565 120.200 0.192 0.000 2.171 111 E HA 0.785 5.135 4.350 0.001 0.000 0.271 111 E C -0.516 176.239 176.600 0.258 0.000 0.916 111 E CA -0.563 55.983 56.400 0.243 0.000 0.774 111 E CB 2.282 32.195 29.700 0.355 0.000 1.128 111 E HN 0.813 nan 8.360 nan 0.000 0.403 112 A N 3.244 126.172 122.820 0.180 0.000 2.475 112 A HA 0.556 4.877 4.320 0.001 0.000 0.301 112 A C -0.911 176.703 177.584 0.049 0.000 1.059 112 A CA -0.734 51.391 52.037 0.147 0.000 0.710 112 A CB 0.917 19.991 19.000 0.123 0.000 1.288 112 A HN 0.574 nan 8.150 nan 0.000 0.408 113 L N 1.370 122.591 121.223 -0.003 0.000 2.417 113 L HA 0.480 4.821 4.340 0.001 0.000 0.268 113 L C 0.474 177.338 176.870 -0.010 0.000 1.158 113 L CA 0.047 54.850 54.840 -0.060 0.000 0.819 113 L CB 1.308 43.280 42.059 -0.145 0.000 1.112 113 L HN 0.716 nan 8.230 nan 0.000 0.458 114 S N 1.756 117.460 115.700 0.007 0.000 2.632 114 S HA 0.516 4.987 4.470 0.001 0.000 0.289 114 S C -0.982 173.621 174.600 0.006 0.000 1.115 114 S CA -0.637 57.587 58.200 0.039 0.000 0.889 114 S CB 2.081 65.352 63.200 0.118 0.000 1.116 114 S HN 0.367 nan 8.310 nan 0.000 0.486 115 L N 2.632 123.851 121.223 -0.006 0.000 2.313 115 L HA 0.515 4.856 4.340 0.001 0.000 0.282 115 L C -1.193 175.706 176.870 0.048 0.000 1.092 115 L CA 0.403 55.226 54.840 -0.028 0.000 0.831 115 L CB -0.301 41.716 42.059 -0.070 0.000 1.159 115 L HN 0.515 nan 8.230 nan 0.000 0.442 116 I N 6.553 127.104 120.570 -0.032 0.000 2.404 116 I HA 0.357 4.527 4.170 0.001 0.000 0.293 116 I C -1.007 175.091 176.117 -0.033 0.000 0.992 116 I CA -0.809 60.438 61.300 -0.089 0.000 1.149 116 I CB 1.190 38.982 38.000 -0.347 0.000 1.315 116 I HN 0.611 nan 8.210 nan 0.000 0.446 117 Y N 4.123 124.467 120.300 0.074 0.000 2.512 117 Y HA 0.486 5.037 4.550 0.001 0.000 0.348 117 Y C -0.608 175.568 175.900 0.460 0.000 0.990 117 Y CA -1.489 56.770 58.100 0.265 0.000 1.033 117 Y CB 0.836 39.362 38.460 0.110 0.000 1.259 117 Y HN 0.450 nan 8.280 nan 0.000 0.461 118 N N 3.120 122.116 118.700 0.493 0.000 2.399 118 N HA 0.078 4.819 4.740 0.001 0.000 0.259 118 N C 0.115 175.723 175.510 0.164 0.000 1.160 118 N CA 0.059 53.200 53.050 0.152 0.000 0.946 118 N CB 0.868 39.304 38.487 -0.086 0.000 1.156 118 N HN 0.911 nan 8.380 nan 0.000 0.489 119 K N 2.015 122.441 120.400 0.043 0.000 2.283 119 K HA -0.077 4.244 4.320 0.001 0.000 0.202 119 K C 0.550 177.198 176.600 0.081 0.000 1.048 119 K CA 0.825 57.185 56.287 0.123 0.000 0.948 119 K CB 0.404 32.912 32.500 0.013 0.000 0.742 119 K HN 0.484 nan 8.250 nan 0.000 0.458 120 D N 0.722 121.140 120.400 0.030 0.000 2.123 120 D HA -0.083 4.557 4.640 0.001 0.000 0.200 120 D C 1.687 177.998 176.300 0.018 0.000 0.976 120 D CA 1.000 55.007 54.000 0.010 0.000 0.831 120 D CB 0.080 40.870 40.800 -0.017 0.000 0.974 120 D HN 0.020 nan 8.370 nan 0.000 0.469 121 L N -0.377 120.859 121.223 0.022 0.000 2.240 121 L HA 0.071 4.412 4.340 0.001 0.000 0.211 121 L C 0.739 177.639 176.870 0.051 0.000 1.106 121 L CA 0.690 55.546 54.840 0.026 0.000 0.793 121 L CB -0.280 41.788 42.059 0.015 0.000 0.927 121 L HN -0.012 nan 8.230 nan 0.000 0.446 122 L N 0.658 121.940 121.223 0.097 0.000 2.440 122 L HA 0.378 4.718 4.340 0.001 0.000 0.261 122 L C -2.028 174.922 176.870 0.133 0.000 1.382 122 L CA -0.812 54.084 54.840 0.093 0.000 0.871 122 L CB 1.175 43.298 42.059 0.107 0.000 1.052 122 L HN -0.187 nan 8.230 nan 0.000 0.509 123 P HA -0.044 nan 4.420 nan 0.000 0.223 123 P C -0.428 176.887 177.300 0.025 0.000 1.151 123 P CA 0.847 64.010 63.100 0.106 0.000 0.787 123 P CB 0.151 31.882 31.700 0.052 0.000 0.788 124 N N 1.107 119.770 118.700 -0.062 0.000 2.804 124 N HA 0.234 4.975 4.740 0.001 0.000 0.251 124 N C -2.553 172.831 175.510 -0.211 0.000 1.250 124 N CA -1.410 51.556 53.050 -0.140 0.000 0.820 124 N CB 0.978 39.415 38.487 -0.083 0.000 1.156 124 N HN 0.170 nan 8.380 nan 0.000 0.512 125 P HA 0.229 nan 4.420 nan 0.000 0.274 125 P C -2.644 174.500 177.300 -0.260 0.000 1.246 125 P CA -0.995 61.885 63.100 -0.368 0.000 0.795 125 P CB 0.110 31.404 31.700 -0.677 0.000 1.006 126 P HA 0.147 nan 4.420 nan 0.000 0.271 126 P C 0.394 177.590 177.300 -0.172 0.000 1.216 126 P CA -0.110 62.896 63.100 -0.157 0.000 0.776 126 P CB 0.748 32.364 31.700 -0.141 0.000 0.881 127 K N 0.325 120.650 120.400 -0.126 0.000 2.400 127 K HA 0.078 4.399 4.320 0.001 0.000 0.194 127 K C 0.951 177.495 176.600 -0.095 0.000 1.033 127 K CA 0.749 56.971 56.287 -0.109 0.000 1.021 127 K CB -0.097 32.356 32.500 -0.078 0.000 0.808 127 K HN 0.654 nan 8.250 nan 0.000 0.505 128 T N -4.225 110.274 114.554 -0.091 0.000 2.893 128 T HA 0.282 4.632 4.350 0.001 0.000 0.291 128 T C 0.461 175.136 174.700 -0.041 0.000 1.028 128 T CA -0.891 61.190 62.100 -0.032 0.000 0.995 128 T CB 1.064 69.937 68.868 0.009 0.000 1.051 128 T HN 0.097 nan 8.240 nan 0.000 0.470 129 W N 1.032 122.311 121.300 -0.035 0.000 2.374 129 W HA 0.054 4.714 4.660 0.001 0.000 0.288 129 W C 2.085 178.641 176.519 0.062 0.000 1.218 129 W CA 1.035 58.363 57.345 -0.029 0.000 1.245 129 W CB -0.172 29.153 29.460 -0.224 0.000 1.126 129 W HN 0.824 nan 8.180 nan 0.000 0.545 130 E N -0.027 120.293 120.200 0.201 0.000 2.204 130 E HA -0.177 4.174 4.350 0.001 0.000 0.194 130 E C 1.588 178.329 176.600 0.235 0.000 0.989 130 E CA 1.216 57.778 56.400 0.269 0.000 0.824 130 E CB -0.291 29.485 29.700 0.128 0.000 0.756 130 E HN 0.337 nan 8.360 nan 0.000 0.477 131 E N -0.030 120.246 120.200 0.127 0.000 2.338 131 E HA -0.108 4.243 4.350 0.001 0.000 0.197 131 E C 1.638 178.267 176.600 0.049 0.000 1.007 131 E CA 0.335 56.772 56.400 0.063 0.000 0.849 131 E CB -0.029 29.674 29.700 0.004 0.000 0.774 131 E HN 0.326 nan 8.360 nan 0.000 0.506 132 I N 1.018 121.651 120.570 0.104 0.000 2.179 132 I HA -0.191 3.979 4.170 0.001 0.000 0.242 132 I C -0.852 175.219 176.117 -0.076 0.000 1.088 132 I CA 0.886 62.214 61.300 0.046 0.000 1.357 132 I CB -1.125 36.947 38.000 0.120 0.000 1.051 132 I HN 0.056 nan 8.210 nan 0.000 0.409 133 P HA -0.272 nan 4.420 nan 0.000 0.215 133 P C 1.520 178.620 177.300 -0.334 0.000 1.163 133 P CA 2.295 65.092 63.100 -0.505 0.000 0.894 133 P CB -0.061 31.565 31.700 -0.123 0.000 0.791 134 A N -1.032 121.725 122.820 -0.105 0.000 1.898 134 A HA -0.171 4.150 4.320 0.001 0.000 0.216 134 A C 2.143 179.696 177.584 -0.051 0.000 1.181 134 A CA 1.507 53.517 52.037 -0.045 0.000 0.620 134 A CB -1.655 17.343 19.000 -0.004 0.000 0.819 134 A HN 0.170 nan 8.150 nan 0.000 0.442 135 L N 0.415 121.605 121.223 -0.055 0.000 2.083 135 L HA -0.140 4.200 4.340 0.001 0.000 0.209 135 L C 1.808 178.655 176.870 -0.038 0.000 1.083 135 L CA 2.752 57.569 54.840 -0.039 0.000 0.752 135 L CB -0.794 41.244 42.059 -0.035 0.000 0.899 135 L HN 0.510 nan 8.230 nan 0.000 0.433 136 D N -0.755 119.596 120.400 -0.083 0.000 2.117 136 D HA -0.243 4.398 4.640 0.001 0.000 0.198 136 D C 2.260 178.566 176.300 0.010 0.000 0.982 136 D CA 1.320 55.295 54.000 -0.041 0.000 0.828 136 D CB -0.014 40.740 40.800 -0.077 0.000 0.967 136 D HN 0.296 nan 8.370 nan 0.000 0.464 137 K N 0.256 120.650 120.400 -0.009 0.000 2.074 137 K HA -0.237 4.083 4.320 0.001 0.000 0.209 137 K C 2.100 178.719 176.600 0.032 0.000 1.048 137 K CA 1.572 57.890 56.287 0.052 0.000 0.926 137 K CB -0.093 32.438 32.500 0.052 0.000 0.713 137 K HN 0.204 nan 8.250 nan 0.000 0.444 138 E N 0.268 120.475 120.200 0.013 0.000 2.051 138 E HA -0.192 4.159 4.350 0.001 0.000 0.192 138 E C 1.985 178.594 176.600 0.015 0.000 0.991 138 E CA 1.182 57.588 56.400 0.011 0.000 0.799 138 E CB -0.002 29.700 29.700 0.003 0.000 0.748 138 E HN 0.292 nan 8.360 nan 0.000 0.449 139 L N 0.565 121.798 121.223 0.016 0.000 2.156 139 L HA -0.132 4.209 4.340 0.001 0.000 0.208 139 L C 2.562 179.447 176.870 0.025 0.000 1.095 139 L CA 0.576 55.428 54.840 0.020 0.000 0.770 139 L CB -0.267 41.806 42.059 0.023 0.000 0.914 139 L HN -0.004 nan 8.230 nan 0.000 0.439 140 K N 0.562 120.983 120.400 0.036 0.000 2.044 140 K HA -0.180 4.140 4.320 0.001 0.000 0.210 140 K C 2.171 178.788 176.600 0.027 0.000 1.049 140 K CA 1.675 57.986 56.287 0.038 0.000 0.927 140 K CB -0.689 31.845 32.500 0.057 0.000 0.713 140 K HN 0.292 nan 8.250 nan 0.000 0.443 141 A N 1.430 124.264 122.820 0.024 0.000 2.084 141 A HA -0.198 4.122 4.320 0.001 0.000 0.221 141 A C 1.575 179.166 177.584 0.012 0.000 1.161 141 A CA 1.725 53.772 52.037 0.017 0.000 0.653 141 A CB -0.311 18.698 19.000 0.015 0.000 0.802 141 A HN 0.364 nan 8.150 nan 0.000 0.457 142 K N -1.304 119.103 120.400 0.012 0.000 2.397 142 K HA 0.353 4.674 4.320 0.001 0.000 0.202 142 K C 0.782 177.386 176.600 0.006 0.000 1.022 142 K CA 0.386 56.677 56.287 0.007 0.000 1.141 142 K CB 0.139 32.641 32.500 0.005 0.000 0.857 142 K HN 0.560 nan 8.250 nan 0.000 0.514 143 G N 1.968 110.774 108.800 0.010 0.000 2.246 143 G HA2 -0.299 3.662 3.960 0.001 0.000 0.273 143 G HA3 -0.299 3.662 3.960 0.001 0.000 0.273 143 G C -0.330 174.575 174.900 0.008 0.000 1.055 143 G CA 0.384 45.489 45.100 0.008 0.000 0.851 143 G HN 0.288 nan 8.290 nan 0.000 0.500 144 K N -0.951 119.457 120.400 0.014 0.000 2.399 144 K HA 0.799 5.120 4.320 0.001 0.000 0.260 144 K C -0.127 176.492 176.600 0.031 0.000 1.049 144 K CA -0.231 56.066 56.287 0.016 0.000 0.890 144 K CB 1.952 34.456 32.500 0.007 0.000 1.430 144 K HN 0.552 nan 8.250 nan 0.000 0.459 145 S N -1.132 114.592 115.700 0.041 0.000 2.595 145 S HA 0.556 5.027 4.470 0.001 0.000 0.281 145 S C 0.395 175.035 174.600 0.068 0.000 1.117 145 S CA -0.510 57.726 58.200 0.060 0.000 0.873 145 S CB 1.751 64.993 63.200 0.070 0.000 1.108 145 S HN 0.666 nan 8.310 nan 0.000 0.477 146 A N 0.648 123.509 122.820 0.069 0.000 1.873 146 A HA 0.407 4.728 4.320 0.001 0.000 0.215 146 A C 0.605 178.253 177.584 0.106 0.000 1.186 146 A CA 1.350 53.427 52.037 0.067 0.000 0.616 146 A CB -0.633 18.385 19.000 0.030 0.000 0.823 146 A HN 1.234 nan 8.150 nan 0.000 0.442 147 L N -1.487 119.816 121.223 0.134 0.000 2.526 147 L HA 0.707 5.048 4.340 0.001 0.000 0.263 147 L C -1.281 175.721 176.870 0.219 0.000 0.943 147 L CA -0.148 54.805 54.840 0.188 0.000 0.859 147 L CB 1.776 43.953 42.059 0.196 0.000 1.313 147 L HN 0.315 nan 8.230 nan 0.000 0.406 148 M N 6.086 125.832 119.600 0.243 0.000 2.324 148 M HA 0.642 5.122 4.480 0.001 0.000 0.288 148 M C -1.601 174.849 176.300 0.251 0.000 1.097 148 M CA -0.420 54.981 55.300 0.169 0.000 0.928 148 M CB 2.175 34.831 32.600 0.093 0.000 1.648 148 M HN 0.615 nan 8.290 nan 0.000 0.460 149 F N 0.379 120.334 119.950 0.009 0.000 2.693 149 F HA 0.551 5.079 4.527 0.001 0.000 0.309 149 F C -0.920 174.816 175.800 -0.106 0.000 1.129 149 F CA -1.245 56.723 58.000 -0.053 0.000 0.948 149 F CB 0.908 39.948 39.000 0.066 0.000 1.315 149 F HN 0.473 nan 8.300 nan 0.000 0.447 150 N N 2.050 120.638 118.700 -0.187 0.000 2.429 150 N HA 0.124 4.864 4.740 0.001 0.000 0.271 150 N C -0.006 175.415 175.510 -0.150 0.000 1.272 150 N CA 0.118 52.980 53.050 -0.313 0.000 0.921 150 N CB 0.440 38.508 38.487 -0.698 0.000 1.128 150 N HN 0.823 nan 8.380 nan 0.000 0.481 151 L N 2.372 123.478 121.223 -0.195 0.000 2.628 151 L HA 0.144 4.485 4.340 0.001 0.000 0.229 151 L C 1.290 178.169 176.870 0.016 0.000 1.137 151 L CA -0.032 54.735 54.840 -0.122 0.000 0.909 151 L CB 0.111 42.029 42.059 -0.235 0.000 1.137 151 L HN 0.414 nan 8.230 nan 0.000 0.470 152 Q N -0.143 119.681 119.800 0.041 0.000 2.402 152 Q HA 0.159 4.499 4.340 0.001 0.000 0.206 152 Q C 0.161 176.237 176.000 0.127 0.000 0.919 152 Q CA 0.625 56.464 55.803 0.060 0.000 0.923 152 Q CB 0.619 29.379 28.738 0.035 0.000 1.048 152 Q HN 0.272 nan 8.270 nan 0.000 0.515 153 E N 1.066 121.415 120.200 0.248 0.000 2.191 153 E HA 0.193 4.544 4.350 0.001 0.000 0.263 153 E C -1.896 174.967 176.600 0.438 0.000 0.881 153 E CA -2.036 54.563 56.400 0.333 0.000 0.757 153 E CB 2.027 32.008 29.700 0.468 0.000 1.147 153 E HN -0.117 nan 8.360 nan 0.000 0.414 154 P HA -0.181 nan 4.420 nan 0.000 0.223 154 P C 1.279 178.952 177.300 0.622 0.000 1.144 154 P CA 0.825 64.206 63.100 0.469 0.000 0.783 154 P CB 0.163 32.143 31.700 0.467 0.000 0.771 155 Y N 0.214 120.655 120.300 0.234 0.000 2.207 155 Y HA -0.191 4.359 4.550 0.001 0.000 0.287 155 Y C 1.932 177.929 175.900 0.161 0.000 1.156 155 Y CA 1.576 59.736 58.100 0.099 0.000 1.182 155 Y CB -0.947 37.330 38.460 -0.305 0.000 0.979 155 Y HN -0.208 nan 8.280 nan 0.000 0.521 156 F N -0.947 119.244 119.950 0.402 0.000 2.335 156 F HA -0.059 4.469 4.527 0.001 0.000 0.296 156 F C 2.533 178.554 175.800 0.369 0.000 1.091 156 F CA 1.518 59.730 58.000 0.354 0.000 1.399 156 F CB -0.675 38.660 39.000 0.558 0.000 1.067 156 F HN 0.082 nan 8.300 nan 0.000 0.520 157 T N -3.529 111.377 114.554 0.588 0.000 3.051 157 T HA -0.145 4.206 4.350 0.001 0.000 0.255 157 T C 1.902 176.757 174.700 0.259 0.000 1.085 157 T CA -0.004 62.357 62.100 0.434 0.000 1.109 157 T CB -0.765 68.338 68.868 0.391 0.000 0.921 157 T HN 0.493 nan 8.240 nan 0.000 0.488 158 W N 3.014 124.439 121.300 0.207 0.000 2.325 158 W HA -0.070 4.591 4.660 0.001 0.000 0.299 158 W C -1.743 174.792 176.519 0.027 0.000 1.215 158 W CA 1.109 58.555 57.345 0.169 0.000 1.244 158 W CB -1.096 28.587 29.460 0.372 0.000 1.140 158 W HN 0.305 nan 8.180 nan 0.000 0.523 159 P HA -0.196 nan 4.420 nan 0.000 0.219 159 P C 1.744 178.895 177.300 -0.249 0.000 1.146 159 P CA 1.471 64.501 63.100 -0.116 0.000 0.808 159 P CB -0.397 31.302 31.700 -0.001 0.000 0.779 160 L N -0.964 120.071 121.223 -0.314 0.000 2.095 160 L HA -0.012 4.329 4.340 0.001 0.000 0.204 160 L C 2.086 178.609 176.870 -0.578 0.000 1.080 160 L CA 1.583 56.070 54.840 -0.589 0.000 0.759 160 L CB -1.090 40.430 42.059 -0.898 0.000 0.914 160 L HN -0.146 nan 8.230 nan 0.000 0.439 161 I N -0.081 120.179 120.570 -0.517 0.000 2.286 161 I HA -0.262 3.908 4.170 0.001 0.000 0.248 161 I C 2.433 178.136 176.117 -0.689 0.000 1.115 161 I CA 1.190 62.165 61.300 -0.543 0.000 1.392 161 I CB -0.516 37.200 38.000 -0.473 0.000 1.065 161 I HN 0.375 nan 8.210 nan 0.000 0.418 162 A N 0.454 122.721 122.820 -0.921 0.000 2.072 162 A HA 0.082 4.403 4.320 0.001 0.000 0.216 162 A C 2.543 179.943 177.584 -0.307 0.000 1.156 162 A CA 1.065 52.667 52.037 -0.726 0.000 0.701 162 A CB -0.523 17.952 19.000 -0.875 0.000 0.816 162 A HN 0.377 nan 8.150 nan 0.000 0.458 163 A N 0.406 123.089 122.820 -0.228 0.000 1.909 163 A HA -0.312 4.009 4.320 0.001 0.000 0.221 163 A C 1.733 179.319 177.584 0.003 0.000 1.223 163 A CA 2.425 54.430 52.037 -0.054 0.000 0.658 163 A CB -0.646 18.390 19.000 0.059 0.000 0.831 163 A HN 0.480 nan 8.150 nan 0.000 0.462 164 D N -3.007 117.417 120.400 0.040 0.000 2.342 164 D HA 0.363 5.003 4.640 0.001 0.000 0.221 164 D C 0.874 177.177 176.300 0.006 0.000 1.101 164 D CA 1.092 55.108 54.000 0.027 0.000 0.837 164 D CB 0.031 40.880 40.800 0.082 0.000 0.938 164 D HN 0.621 nan 8.370 nan 0.000 0.508 165 G N -1.053 107.741 108.800 -0.011 0.000 2.227 165 G HA2 -0.093 3.868 3.960 0.001 0.000 0.168 165 G HA3 -0.093 3.868 3.960 0.001 0.000 0.168 165 G C 0.699 175.644 174.900 0.074 0.000 1.006 165 G CA -0.287 44.842 45.100 0.048 0.000 0.684 165 G HN 0.527 nan 8.290 nan 0.000 0.489 166 G N 0.259 109.009 108.800 -0.084 0.000 2.491 166 G HA2 0.614 4.575 3.960 0.001 0.000 0.238 166 G HA3 0.614 4.575 3.960 0.001 0.000 0.238 166 G C -0.181 174.741 174.900 0.036 0.000 1.277 166 G CA 0.700 45.708 45.100 -0.155 0.000 0.851 166 G HN 1.559 nan 8.290 nan 0.000 0.573 167 Y N -1.816 118.578 120.300 0.157 0.000 2.638 167 Y HA 0.708 5.259 4.550 0.001 0.000 0.335 167 Y C 0.656 176.694 175.900 0.231 0.000 1.155 167 Y CA -0.775 57.504 58.100 0.299 0.000 1.046 167 Y CB 0.862 39.408 38.460 0.143 0.000 1.303 167 Y HN 0.642 nan 8.280 nan 0.000 0.460 168 A N 1.257 124.097 122.820 0.034 0.000 1.849 168 A HA 0.383 4.704 4.320 0.001 0.000 0.214 168 A C -0.355 176.772 177.584 -0.761 0.000 1.269 168 A CA 0.967 52.507 52.037 -0.829 0.000 0.605 168 A CB -0.402 17.595 19.000 -1.672 0.000 0.937 168 A HN 0.565 nan 8.150 nan 0.000 0.461 169 F N -1.104 118.961 119.950 0.193 0.000 2.551 169 F HA 0.550 5.078 4.527 0.001 0.000 0.316 169 F C -0.067 175.991 175.800 0.429 0.000 1.089 169 F CA -1.267 56.924 58.000 0.319 0.000 0.915 169 F CB 1.578 40.680 39.000 0.169 0.000 1.186 169 F HN -0.036 nan 8.300 nan 0.000 0.456 170 K N 1.951 122.647 120.400 0.493 0.000 2.412 170 K HA 0.085 4.406 4.320 0.001 0.000 0.284 170 K C -1.543 175.208 176.600 0.252 0.000 1.046 170 K CA 0.107 56.481 56.287 0.145 0.000 0.999 170 K CB -0.080 32.458 32.500 0.064 0.000 0.941 170 K HN 0.524 nan 8.250 nan 0.000 0.474 171 Y N 4.693 124.976 120.300 -0.028 0.000 2.335 171 Y HA 0.213 4.764 4.550 0.001 0.000 0.339 171 Y C 0.438 176.250 175.900 -0.146 0.000 0.987 171 Y CA -0.939 57.057 58.100 -0.173 0.000 1.140 171 Y CB 0.704 39.044 38.460 -0.200 0.000 1.173 171 Y HN 0.904 nan 8.280 nan 0.000 0.486 172 E N 3.039 123.040 120.200 -0.332 0.000 3.332 172 E HA 0.238 4.588 4.350 0.001 0.000 0.315 172 E C -0.784 175.562 176.600 -0.423 0.000 0.803 172 E CA -0.517 55.702 56.400 -0.301 0.000 1.261 172 E CB 0.280 29.909 29.700 -0.118 0.000 2.649 172 E HN 0.438 nan 8.360 nan 0.000 0.554 173 N N 0.992 119.545 118.700 -0.247 0.000 2.678 173 N HA 0.248 4.989 4.740 0.001 0.000 0.231 173 N C 0.277 175.727 175.510 -0.100 0.000 1.038 173 N CA 0.350 53.283 53.050 -0.195 0.000 0.932 173 N CB 1.184 39.610 38.487 -0.103 0.000 1.176 173 N HN 0.797 nan 8.380 nan 0.000 0.511 174 G N 0.760 109.512 108.800 -0.080 0.000 2.189 174 G HA2 -0.315 3.645 3.960 0.001 0.000 0.267 174 G HA3 -0.315 3.645 3.960 0.001 0.000 0.267 174 G C 0.182 175.239 174.900 0.262 0.000 0.975 174 G CA 0.713 45.933 45.100 0.199 0.000 0.644 174 G HN 0.580 nan 8.290 nan 0.000 0.537 175 K N -0.840 119.700 120.400 0.233 0.000 2.523 175 K HA 0.627 4.947 4.320 0.001 0.000 0.257 175 K C -0.921 175.699 176.600 0.033 0.000 0.932 175 K CA -1.067 55.264 56.287 0.073 0.000 0.812 175 K CB 0.757 33.298 32.500 0.069 0.000 1.326 175 K HN 0.056 nan 8.250 nan 0.000 0.433 176 Y N 1.503 121.907 120.300 0.173 0.000 2.393 176 Y HA 0.143 4.693 4.550 0.001 0.000 0.338 176 Y C 0.410 176.379 175.900 0.114 0.000 1.029 176 Y CA -0.169 58.019 58.100 0.146 0.000 1.239 176 Y CB 0.724 39.185 38.460 0.002 0.000 1.170 176 Y HN 0.434 nan 8.280 nan 0.000 0.515 177 D N 4.757 125.327 120.400 0.284 0.000 2.402 177 D HA 0.062 4.703 4.640 0.001 0.000 0.235 177 D C 1.073 177.548 176.300 0.292 0.000 1.226 177 D CA -0.132 54.002 54.000 0.224 0.000 0.918 177 D CB 0.224 41.133 40.800 0.181 0.000 1.043 177 D HN 0.623 nan 8.370 nan 0.000 0.506 178 I N 0.774 121.462 120.570 0.196 0.000 2.700 178 I HA -0.120 4.051 4.170 0.001 0.000 0.261 178 I C 1.451 177.724 176.117 0.261 0.000 1.219 178 I CA 0.598 62.019 61.300 0.202 0.000 1.463 178 I CB -0.115 37.876 38.000 -0.015 0.000 1.092 178 I HN -0.003 nan 8.210 nan 0.000 0.452 179 K N 0.806 121.321 120.400 0.192 0.000 2.459 179 K HA 0.048 4.369 4.320 0.001 0.000 0.193 179 K C 0.043 176.755 176.600 0.186 0.000 1.030 179 K CA 0.422 56.808 56.287 0.164 0.000 1.026 179 K CB -0.301 32.268 32.500 0.114 0.000 0.809 179 K HN 0.337 nan 8.250 nan 0.000 0.504 180 D N 1.122 121.671 120.400 0.248 0.000 2.477 180 D HA 0.139 4.780 4.640 0.001 0.000 0.239 180 D C -1.210 175.307 176.300 0.362 0.000 1.102 180 D CA -0.421 53.744 54.000 0.276 0.000 0.901 180 D CB 0.569 41.526 40.800 0.262 0.000 1.026 180 D HN -0.317 nan 8.370 nan 0.000 0.515 181 V N 2.472 122.502 119.914 0.193 0.000 2.435 181 V HA 0.664 4.784 4.120 0.001 0.000 0.290 181 V C 1.190 177.110 176.094 -0.290 0.000 1.030 181 V CA -0.656 61.637 62.300 -0.011 0.000 0.881 181 V CB 1.964 33.772 31.823 -0.026 0.000 0.983 181 V HN 0.621 nan 8.190 nan 0.000 0.445 182 G N 2.264 110.589 108.800 -0.791 0.000 4.222 182 G HA2 0.282 4.243 3.960 0.001 0.000 0.301 182 G HA3 0.282 4.243 3.960 0.001 0.000 0.301 182 G C 0.793 175.436 174.900 -0.428 0.000 1.171 182 G CA 0.499 44.974 45.100 -1.041 0.000 0.937 182 G HN 0.789 nan 8.290 nan 0.000 0.557 183 V N -3.133 116.697 119.914 -0.139 0.000 3.129 183 V HA 0.106 4.226 4.120 0.001 0.000 0.259 183 V C 1.355 177.456 176.094 0.010 0.000 1.116 183 V CA 1.686 64.023 62.300 0.063 0.000 1.127 183 V CB 0.430 32.355 31.823 0.170 0.000 0.742 183 V HN 0.182 nan 8.190 nan 0.000 0.474 184 D N 1.438 121.817 120.400 -0.034 0.000 2.368 184 D HA 0.094 4.735 4.640 0.001 0.000 0.218 184 D C 0.600 176.885 176.300 -0.025 0.000 1.112 184 D CA -0.039 53.953 54.000 -0.014 0.000 0.834 184 D CB -0.226 40.574 40.800 -0.001 0.000 0.953 184 D HN 0.803 nan 8.370 nan 0.000 0.505 185 N N -0.602 118.065 118.700 -0.055 0.000 2.448 185 N HA 0.291 5.032 4.740 0.001 0.000 0.274 185 N C 1.111 176.615 175.510 -0.010 0.000 1.239 185 N CA 0.020 53.052 53.050 -0.031 0.000 0.982 185 N CB 0.294 38.756 38.487 -0.042 0.000 1.199 185 N HN -0.176 nan 8.380 nan 0.000 0.576 186 A N -0.778 122.047 122.820 0.010 0.000 1.972 186 A HA 0.063 4.384 4.320 0.001 0.000 0.219 186 A C 1.941 179.536 177.584 0.019 0.000 1.169 186 A CA 1.690 53.737 52.037 0.017 0.000 0.635 186 A CB -1.557 17.456 19.000 0.021 0.000 0.810 186 A HN 0.805 nan 8.150 nan 0.000 0.446 187 G N -0.781 108.027 108.800 0.013 0.000 2.403 187 G HA2 0.110 4.070 3.960 0.001 0.000 0.216 187 G HA3 0.110 4.070 3.960 0.001 0.000 0.216 187 G C 1.649 176.538 174.900 -0.018 0.000 1.154 187 G CA 1.167 46.275 45.100 0.014 0.000 0.784 187 G HN 0.715 nan 8.290 nan 0.000 0.538 188 A N 0.960 123.745 122.820 -0.059 0.000 1.898 188 A HA 0.122 4.443 4.320 0.001 0.000 0.214 188 A C 2.268 179.820 177.584 -0.053 0.000 1.183 188 A CA 1.718 53.691 52.037 -0.106 0.000 0.622 188 A CB -0.273 18.674 19.000 -0.088 0.000 0.824 188 A HN 0.333 nan 8.150 nan 0.000 0.444 189 K N 0.092 120.484 120.400 -0.013 0.000 2.032 189 K HA -0.135 4.186 4.320 0.001 0.000 0.209 189 K C 2.300 178.923 176.600 0.038 0.000 1.048 189 K CA 1.325 57.619 56.287 0.011 0.000 0.927 189 K CB -0.400 32.112 32.500 0.020 0.000 0.712 189 K HN 0.428 nan 8.250 nan 0.000 0.441 190 A N 1.206 124.073 122.820 0.079 0.000 1.883 190 A HA -0.139 4.182 4.320 0.001 0.000 0.217 190 A C 2.468 180.175 177.584 0.205 0.000 1.186 190 A CA 2.119 54.273 52.037 0.195 0.000 0.624 190 A CB -1.338 17.806 19.000 0.240 0.000 0.822 190 A HN 0.458 nan 8.150 nan 0.000 0.444 191 G N -0.740 108.057 108.800 -0.005 0.000 2.408 191 G HA2 -0.053 3.907 3.960 0.001 0.000 0.217 191 G HA3 -0.053 3.907 3.960 0.001 0.000 0.217 191 G C 1.461 176.169 174.900 -0.321 0.000 1.150 191 G CA 1.090 45.889 45.100 -0.503 0.000 0.776 191 G HN 0.440 nan 8.290 nan 0.000 0.542 192 L N 1.019 122.151 121.223 -0.152 0.000 2.093 192 L HA 0.057 4.398 4.340 0.001 0.000 0.208 192 L C 2.873 179.719 176.870 -0.040 0.000 1.085 192 L CA 2.177 56.965 54.840 -0.086 0.000 0.755 192 L CB -0.894 41.142 42.059 -0.038 0.000 0.904 192 L HN 0.154 nan 8.230 nan 0.000 0.435 193 T N -0.720 113.837 114.554 0.005 0.000 2.746 193 T HA -0.225 4.125 4.350 0.001 0.000 0.267 193 T C 1.649 176.375 174.700 0.043 0.000 1.039 193 T CA 1.834 63.955 62.100 0.036 0.000 1.142 193 T CB -0.516 68.396 68.868 0.074 0.000 0.866 193 T HN 0.345 nan 8.240 nan 0.000 0.444 194 F N 1.351 121.258 119.950 -0.071 0.000 2.095 194 F HA -0.066 4.461 4.527 0.001 0.000 0.298 194 F C 2.011 177.758 175.800 -0.088 0.000 1.104 194 F CA 0.813 58.773 58.000 -0.068 0.000 1.232 194 F CB -0.518 38.348 39.000 -0.224 0.000 0.987 194 F HN 0.025 nan 8.300 nan 0.000 0.475 195 L N -0.123 121.071 121.223 -0.048 0.000 1.990 195 L HA -0.232 4.109 4.340 0.001 0.000 0.213 195 L C 2.295 179.115 176.870 -0.083 0.000 1.072 195 L CA 1.862 56.667 54.840 -0.057 0.000 0.755 195 L CB -0.937 41.094 42.059 -0.046 0.000 0.889 195 L HN 0.047 nan 8.230 nan 0.000 0.432 196 V N -0.339 119.531 119.914 -0.074 0.000 2.407 196 V HA -0.301 3.819 4.120 0.001 0.000 0.248 196 V C 2.242 178.279 176.094 -0.095 0.000 1.055 196 V CA 1.889 64.148 62.300 -0.068 0.000 1.049 196 V CB -0.871 30.926 31.823 -0.044 0.000 0.662 196 V HN 0.477 nan 8.190 nan 0.000 0.455 197 D N 0.072 120.390 120.400 -0.137 0.000 2.149 197 D HA -0.135 4.506 4.640 0.001 0.000 0.198 197 D C 2.116 178.309 176.300 -0.179 0.000 0.990 197 D CA 1.140 55.040 54.000 -0.167 0.000 0.839 197 D CB -0.213 40.452 40.800 -0.225 0.000 0.948 197 D HN 0.352 nan 8.370 nan 0.000 0.460 198 L N 0.162 121.263 121.223 -0.204 0.000 2.083 198 L HA -0.132 4.209 4.340 0.001 0.000 0.209 198 L C 2.371 179.207 176.870 -0.057 0.000 1.083 198 L CA 0.745 55.547 54.840 -0.063 0.000 0.752 198 L CB -0.198 41.870 42.059 0.015 0.000 0.899 198 L HN 0.058 nan 8.230 nan 0.000 0.433 199 I N -0.680 119.845 120.570 -0.075 0.000 2.277 199 I HA -0.236 3.935 4.170 0.001 0.000 0.243 199 I C 2.624 178.681 176.117 -0.100 0.000 1.094 199 I CA 0.803 62.057 61.300 -0.076 0.000 1.393 199 I CB -0.338 37.623 38.000 -0.064 0.000 1.078 199 I HN 0.188 nan 8.210 nan 0.000 0.417 200 K N 1.769 122.110 120.400 -0.099 0.000 2.059 200 K HA -0.231 4.090 4.320 0.001 0.000 0.212 200 K C 1.235 177.751 176.600 -0.140 0.000 1.050 200 K CA 2.232 58.460 56.287 -0.097 0.000 0.927 200 K CB -0.250 32.202 32.500 -0.080 0.000 0.714 200 K HN 0.390 nan 8.250 nan 0.000 0.447 201 N N 0.533 119.110 118.700 -0.205 0.000 2.434 201 N HA -0.000 4.741 4.740 0.001 0.000 0.196 201 N C -0.749 174.429 175.510 -0.553 0.000 1.183 201 N CA 0.013 52.851 53.050 -0.354 0.000 0.849 201 N CB 0.440 38.708 38.487 -0.366 0.000 0.992 201 N HN 0.109 nan 8.380 nan 0.000 0.460 202 K N -0.376 119.831 120.400 -0.323 0.000 3.230 202 K HA -0.216 4.105 4.320 0.001 0.000 0.285 202 K C -0.351 176.138 176.600 -0.186 0.000 1.196 202 K CA 0.693 56.852 56.287 -0.214 0.000 0.838 202 K CB -2.401 30.007 32.500 -0.154 0.000 1.262 202 K HN 0.547 nan 8.250 nan 0.000 0.492 203 H N -1.091 117.975 119.070 -0.007 0.000 2.520 203 H HA 0.310 4.867 4.556 0.001 0.000 0.279 203 H C 1.026 176.368 175.328 0.024 0.000 0.990 203 H CA 0.563 56.621 56.048 0.017 0.000 1.288 203 H CB 0.415 30.194 29.762 0.028 0.000 1.446 203 H HN 0.252 nan 8.280 nan 0.000 0.538 204 M N -0.051 119.600 119.600 0.085 0.000 2.631 204 M HA 0.231 4.711 4.480 0.001 0.000 0.288 204 M C -0.731 175.555 176.300 -0.023 0.000 1.260 204 M CA -0.659 54.660 55.300 0.030 0.000 0.842 204 M CB 3.056 35.664 32.600 0.013 0.000 1.743 204 M HN -0.099 nan 8.290 nan 0.000 0.461 205 N N -0.423 118.250 118.700 -0.044 0.000 2.400 205 N HA 0.511 5.251 4.740 0.001 0.000 0.288 205 N C 0.518 175.983 175.510 -0.074 0.000 1.024 205 N CA -0.036 52.982 53.050 -0.053 0.000 0.894 205 N CB 1.832 40.294 38.487 -0.042 0.000 1.173 205 N HN 0.759 nan 8.380 nan 0.000 0.487 206 A N 2.395 125.176 122.820 -0.065 0.000 1.986 206 A HA -0.215 4.105 4.320 0.001 0.000 0.220 206 A C 1.375 178.918 177.584 -0.067 0.000 1.171 206 A CA 1.969 53.966 52.037 -0.068 0.000 0.640 206 A CB -0.408 18.561 19.000 -0.051 0.000 0.811 206 A HN 0.907 nan 8.150 nan 0.000 0.451 207 D N -1.250 119.116 120.400 -0.057 0.000 2.328 207 D HA 0.033 4.674 4.640 0.001 0.000 0.221 207 D C 0.003 176.270 176.300 -0.056 0.000 1.072 207 D CA 0.321 54.291 54.000 -0.049 0.000 0.850 207 D CB -1.052 39.726 40.800 -0.035 0.000 0.922 207 D HN 0.133 nan 8.370 nan 0.000 0.516 208 T N 2.184 116.691 114.554 -0.080 0.000 2.867 208 T HA 0.237 4.588 4.350 0.001 0.000 0.297 208 T C -0.041 174.600 174.700 -0.097 0.000 0.989 208 T CA 0.003 62.049 62.100 -0.089 0.000 1.159 208 T CB 0.791 69.585 68.868 -0.123 0.000 0.928 208 T HN 0.390 nan 8.240 nan 0.000 0.538 209 D N 1.518 121.879 120.400 -0.066 0.000 2.650 209 D HA 0.161 4.802 4.640 0.001 0.000 0.255 209 D C 1.039 177.305 176.300 -0.056 0.000 1.135 209 D CA -0.966 53.009 54.000 -0.042 0.000 1.099 209 D CB 0.055 40.861 40.800 0.009 0.000 1.273 209 D HN 0.343 nan 8.370 nan 0.000 0.628 210 Y N 0.101 120.336 120.300 -0.109 0.000 2.128 210 Y HA -0.242 4.308 4.550 0.001 0.000 0.284 210 Y C 2.647 178.530 175.900 -0.028 0.000 1.154 210 Y CA 3.190 61.225 58.100 -0.107 0.000 1.149 210 Y CB -0.231 38.198 38.460 -0.052 0.000 0.976 210 Y HN 0.426 nan 8.280 nan 0.000 0.505 211 S N -0.430 115.352 115.700 0.138 0.000 2.377 211 S HA -0.133 4.338 4.470 0.001 0.000 0.223 211 S C 1.996 176.606 174.600 0.017 0.000 1.030 211 S CA 1.221 59.488 58.200 0.112 0.000 0.970 211 S CB -0.775 62.512 63.200 0.145 0.000 0.830 211 S HN 0.492 nan 8.310 nan 0.000 0.473 212 I N 2.291 122.861 120.570 -0.000 0.000 2.163 212 I HA -0.164 4.007 4.170 0.001 0.000 0.243 212 I C 3.068 179.168 176.117 -0.028 0.000 1.085 212 I CA 1.364 62.657 61.300 -0.013 0.000 1.347 212 I CB -0.623 37.366 38.000 -0.019 0.000 1.044 212 I HN 0.466 nan 8.210 nan 0.000 0.408 213 A N -0.013 122.764 122.820 -0.071 0.000 1.930 213 A HA -0.255 4.065 4.320 0.001 0.000 0.217 213 A C 2.324 179.878 177.584 -0.049 0.000 1.175 213 A CA 1.860 53.858 52.037 -0.064 0.000 0.627 213 A CB -0.628 18.304 19.000 -0.113 0.000 0.815 213 A HN 0.513 nan 8.150 nan 0.000 0.443 214 E N -0.044 120.076 120.200 -0.133 0.000 2.031 214 E HA -0.142 4.209 4.350 0.001 0.000 0.193 214 E C 2.184 178.805 176.600 0.035 0.000 0.994 214 E CA 1.108 57.463 56.400 -0.075 0.000 0.800 214 E CB -0.284 29.351 29.700 -0.109 0.000 0.752 214 E HN 0.511 nan 8.360 nan 0.000 0.447 215 A N 1.228 124.063 122.820 0.024 0.000 1.908 215 A HA -0.161 4.160 4.320 0.001 0.000 0.218 215 A C 2.393 179.995 177.584 0.030 0.000 1.181 215 A CA 2.066 54.122 52.037 0.031 0.000 0.627 215 A CB -0.841 18.173 19.000 0.024 0.000 0.818 215 A HN 0.439 nan 8.150 nan 0.000 0.445 216 A N -1.423 121.419 122.820 0.037 0.000 1.877 216 A HA -0.028 4.293 4.320 0.001 0.000 0.216 216 A C 2.093 179.704 177.584 0.045 0.000 1.186 216 A CA 1.581 53.640 52.037 0.036 0.000 0.620 216 A CB -0.688 18.340 19.000 0.047 0.000 0.822 216 A HN 0.677 nan 8.150 nan 0.000 0.443 217 F N 1.076 121.009 119.950 -0.027 0.000 2.146 217 F HA -0.099 4.429 4.527 0.001 0.000 0.298 217 F C 1.964 177.744 175.800 -0.033 0.000 1.096 217 F CA 1.874 59.859 58.000 -0.025 0.000 1.275 217 F CB -0.263 38.715 39.000 -0.037 0.000 1.008 217 F HN 0.281 nan 8.300 nan 0.000 0.480 218 N N -0.279 118.461 118.700 0.066 0.000 2.459 218 N HA -0.105 4.636 4.740 0.001 0.000 0.181 218 N C 1.290 176.756 175.510 -0.072 0.000 1.046 218 N CA 0.522 53.577 53.050 0.008 0.000 0.904 218 N CB 0.017 38.545 38.487 0.068 0.000 0.964 218 N HN 0.320 nan 8.380 nan 0.000 0.444 219 K N -0.469 119.884 120.400 -0.079 0.000 2.352 219 K HA 0.127 4.448 4.320 0.001 0.000 0.194 219 K C 0.890 177.424 176.600 -0.111 0.000 1.038 219 K CA 0.351 56.595 56.287 -0.072 0.000 1.023 219 K CB 0.876 33.354 32.500 -0.037 0.000 0.840 219 K HN 0.154 nan 8.250 nan 0.000 0.519 220 G N 1.359 110.049 108.800 -0.182 0.000 2.154 220 G HA2 -0.216 3.745 3.960 0.001 0.000 0.186 220 G HA3 -0.216 3.745 3.960 0.001 0.000 0.186 220 G C 0.338 175.163 174.900 -0.126 0.000 1.000 220 G CA 0.088 45.071 45.100 -0.195 0.000 0.664 220 G HN 0.341 nan 8.290 nan 0.000 0.513 221 E N -0.460 119.685 120.200 -0.093 0.000 2.371 221 E HA 0.173 4.524 4.350 0.001 0.000 0.194 221 E C 0.909 177.501 176.600 -0.012 0.000 1.012 221 E CA 1.048 57.425 56.400 -0.039 0.000 0.860 221 E CB 0.500 30.190 29.700 -0.017 0.000 0.811 221 E HN 0.297 nan 8.360 nan 0.000 0.502 222 T N -1.320 113.227 114.554 -0.011 0.000 2.912 222 T HA 0.471 4.822 4.350 0.001 0.000 0.299 222 T C 0.204 174.955 174.700 0.084 0.000 1.052 222 T CA -0.224 61.914 62.100 0.065 0.000 0.996 222 T CB 1.669 70.617 68.868 0.133 0.000 1.070 222 T HN -0.027 nan 8.240 nan 0.000 0.465 223 A N 4.353 127.248 122.820 0.124 0.000 2.014 223 A HA 0.397 4.717 4.320 0.001 0.000 0.218 223 A C 0.824 178.641 177.584 0.387 0.000 1.163 223 A CA 0.857 52.995 52.037 0.168 0.000 0.652 223 A CB -0.178 18.894 19.000 0.120 0.000 0.808 223 A HN 0.731 nan 8.150 nan 0.000 0.449 224 M N -2.072 117.748 119.600 0.367 0.000 2.550 224 M HA 0.470 4.950 4.480 0.001 0.000 0.292 224 M C -0.601 175.821 176.300 0.203 0.000 1.221 224 M CA -0.249 55.231 55.300 0.300 0.000 0.873 224 M CB 2.550 35.223 32.600 0.122 0.000 1.727 224 M HN 0.075 nan 8.290 nan 0.000 0.459 225 T N 1.123 115.631 114.554 -0.076 0.000 2.812 225 T HA 0.806 5.157 4.350 0.001 0.000 0.294 225 T C -1.832 172.802 174.700 -0.109 0.000 1.159 225 T CA -0.563 61.486 62.100 -0.086 0.000 1.008 225 T CB 1.422 70.147 68.868 -0.238 0.000 1.289 225 T HN 0.567 nan 8.240 nan 0.000 0.514 226 I N 3.325 123.884 120.570 -0.017 0.000 2.466 226 I HA 0.579 4.749 4.170 0.001 0.000 0.289 226 I C -0.324 175.909 176.117 0.193 0.000 1.026 226 I CA -0.748 60.545 61.300 -0.010 0.000 1.078 226 I CB 1.803 39.679 38.000 -0.208 0.000 1.249 226 I HN 0.501 nan 8.210 nan 0.000 0.429 227 N N 2.780 121.548 118.700 0.113 0.000 3.348 227 N HA 0.475 5.215 4.740 0.001 0.000 0.233 227 N C -1.092 174.261 175.510 -0.262 0.000 1.440 227 N CA -0.358 52.765 53.050 0.120 0.000 0.887 227 N CB 2.209 40.691 38.487 -0.008 0.000 1.410 227 N HN 0.689 nan 8.380 nan 0.000 0.502 228 G N -0.049 108.195 108.800 -0.927 0.000 2.601 228 G HA2 0.521 4.482 3.960 0.001 0.000 0.317 228 G HA3 0.521 4.482 3.960 0.001 0.000 0.317 228 G C -2.007 171.854 174.900 -1.732 0.000 1.246 228 G CA -1.190 43.062 45.100 -1.412 0.000 1.012 228 G HN 0.346 nan 8.290 nan 0.000 0.494 229 P HA -0.072 nan 4.420 nan 0.000 0.220 229 P C 1.284 177.774 177.300 -1.351 0.000 1.148 229 P CA 1.256 63.037 63.100 -2.198 0.000 0.803 229 P CB 0.016 30.849 31.700 -1.445 0.000 0.782 230 W N -0.211 120.783 121.300 -0.510 0.000 2.387 230 W HA -0.004 4.656 4.660 0.001 0.000 0.272 230 W C 1.812 178.235 176.519 -0.161 0.000 1.224 230 W CA 0.919 58.111 57.345 -0.254 0.000 1.210 230 W CB -1.850 27.522 29.460 -0.147 0.000 1.125 230 W HN -0.135 nan 8.180 nan 0.000 0.572 231 A N -0.040 122.482 122.820 -0.497 0.000 2.123 231 A HA 0.038 4.359 4.320 0.001 0.000 0.214 231 A C 1.594 179.159 177.584 -0.031 0.000 1.152 231 A CA 0.774 52.724 52.037 -0.145 0.000 0.728 231 A CB -1.109 17.758 19.000 -0.222 0.000 0.814 231 A HN 0.409 nan 8.150 nan 0.000 0.464 232 W N 1.375 122.599 121.300 -0.126 0.000 2.402 232 W HA -0.132 4.529 4.660 0.001 0.000 0.286 232 W C 2.597 179.074 176.519 -0.069 0.000 1.221 232 W CA 1.125 58.389 57.345 -0.134 0.000 1.257 232 W CB -1.473 27.987 29.460 0.000 0.000 1.120 232 W HN 0.531 nan 8.180 nan 0.000 0.551 233 S N 0.685 116.506 115.700 0.202 0.000 2.368 233 S HA -0.204 4.266 4.470 0.001 0.000 0.225 233 S C 1.604 176.258 174.600 0.090 0.000 1.030 233 S CA 1.385 59.670 58.200 0.142 0.000 0.999 233 S CB -0.856 62.409 63.200 0.110 0.000 0.844 233 S HN 0.155 nan 8.310 nan 0.000 0.459 234 N N 2.111 120.856 118.700 0.075 0.000 2.289 234 N HA 0.062 4.802 4.740 0.001 0.000 0.184 234 N C 1.620 177.150 175.510 0.033 0.000 1.016 234 N CA 1.306 54.391 53.050 0.059 0.000 0.872 234 N CB -0.542 37.991 38.487 0.076 0.000 0.973 234 N HN 0.580 nan 8.380 nan 0.000 0.433 235 I N 0.380 120.939 120.570 -0.018 0.000 2.406 235 I HA -0.142 4.029 4.170 0.001 0.000 0.249 235 I C 1.340 177.442 176.117 -0.025 0.000 1.122 235 I CA 0.752 61.985 61.300 -0.113 0.000 1.431 235 I CB -0.252 37.452 38.000 -0.494 0.000 1.087 235 I HN -0.101 nan 8.210 nan 0.000 0.424 236 D N 1.156 121.596 120.400 0.067 0.000 2.104 236 D HA -0.163 4.477 4.640 0.001 0.000 0.194 236 D C 2.215 178.569 176.300 0.090 0.000 0.994 236 D CA 1.742 55.831 54.000 0.148 0.000 0.830 236 D CB -0.501 40.393 40.800 0.157 0.000 0.959 236 D HN 0.233 nan 8.370 nan 0.000 0.452 237 T N 0.156 114.749 114.554 0.065 0.000 2.833 237 T HA -0.138 4.212 4.350 0.001 0.000 0.269 237 T C 1.993 176.715 174.700 0.038 0.000 1.054 237 T CA 1.610 63.739 62.100 0.048 0.000 1.135 237 T CB -0.253 68.640 68.868 0.042 0.000 0.869 237 T HN 0.244 nan 8.240 nan 0.000 0.466 238 S N 0.661 116.382 115.700 0.034 0.000 2.522 238 S HA 0.025 4.496 4.470 0.001 0.000 0.227 238 S C 1.070 175.680 174.600 0.017 0.000 0.986 238 S CA 0.617 58.828 58.200 0.018 0.000 0.929 238 S CB -0.367 62.837 63.200 0.006 0.000 0.769 238 S HN 0.533 nan 8.310 nan 0.000 0.529 239 K N -0.580 119.845 120.400 0.041 0.000 3.426 239 K HA -0.127 4.194 4.320 0.001 0.000 0.315 239 K C -0.405 176.221 176.600 0.043 0.000 1.293 239 K CA 0.731 57.044 56.287 0.045 0.000 0.955 239 K CB -2.294 30.220 32.500 0.023 0.000 1.238 239 K HN 0.380 nan 8.250 nan 0.000 0.441 240 V N 2.160 122.098 119.914 0.040 0.000 2.540 240 V HA -0.067 4.054 4.120 0.001 0.000 0.297 240 V C 0.856 177.026 176.094 0.126 0.000 1.024 240 V CA 0.004 62.313 62.300 0.015 0.000 1.105 240 V CB 0.748 32.517 31.823 -0.089 0.000 0.938 240 V HN 0.224 nan 8.190 nan 0.000 0.482 241 N N 5.480 124.205 118.700 0.041 0.000 2.410 241 N HA 0.085 4.826 4.740 0.001 0.000 0.281 241 N C -0.741 174.776 175.510 0.012 0.000 1.241 241 N CA -0.016 53.037 53.050 0.005 0.000 0.998 241 N CB -0.291 38.172 38.487 -0.039 0.000 1.376 241 N HN 0.591 nan 8.380 nan 0.000 0.490 242 Y N 0.334 120.558 120.300 -0.126 0.000 2.528 242 Y HA 0.877 5.428 4.550 0.001 0.000 0.335 242 Y C 0.406 176.052 175.900 -0.422 0.000 1.093 242 Y CA -1.585 56.396 58.100 -0.199 0.000 1.134 242 Y CB 0.777 39.255 38.460 0.029 0.000 1.253 242 Y HN 0.211 nan 8.280 nan 0.000 0.478 243 G N 0.558 108.885 108.800 -0.787 0.000 2.537 243 G HA2 0.605 4.566 3.960 0.001 0.000 0.308 243 G HA3 0.605 4.566 3.960 0.001 0.000 0.308 243 G C -2.036 172.647 174.900 -0.361 0.000 1.237 243 G CA -1.177 43.459 45.100 -0.773 0.000 0.968 243 G HN 0.675 nan 8.290 nan 0.000 0.481 244 V N 0.294 120.103 119.914 -0.174 0.000 2.444 244 V HA 0.759 4.880 4.120 0.001 0.000 0.294 244 V C 0.167 176.291 176.094 0.051 0.000 1.022 244 V CA -0.410 61.861 62.300 -0.049 0.000 0.850 244 V CB 1.328 33.019 31.823 -0.220 0.000 0.992 244 V HN 0.943 nan 8.190 nan 0.000 0.426 245 T N 2.626 117.247 114.554 0.111 0.000 2.778 245 T HA 0.490 4.841 4.350 0.001 0.000 0.293 245 T C -0.897 173.819 174.700 0.027 0.000 1.144 245 T CA -0.312 61.831 62.100 0.073 0.000 1.010 245 T CB 1.980 70.898 68.868 0.083 0.000 1.325 245 T HN 0.541 nan 8.240 nan 0.000 0.515 246 V N 3.302 123.214 119.914 -0.003 0.000 2.673 246 V HA 0.319 4.440 4.120 0.001 0.000 0.303 246 V C 0.274 176.344 176.094 -0.041 0.000 1.046 246 V CA 0.026 62.318 62.300 -0.014 0.000 1.126 246 V CB -0.214 31.598 31.823 -0.019 0.000 0.934 246 V HN 0.705 nan 8.190 nan 0.000 0.487 247 L N 8.542 129.749 121.223 -0.027 0.000 2.483 247 L HA 0.238 4.579 4.340 0.001 0.000 0.276 247 L C -1.870 174.955 176.870 -0.075 0.000 1.213 247 L CA -1.362 53.448 54.840 -0.051 0.000 0.843 247 L CB 0.158 42.235 42.059 0.030 0.000 1.107 247 L HN 0.566 nan 8.230 nan 0.000 0.487 248 P HA 0.047 nan 4.420 nan 0.000 0.269 248 P C -0.391 176.970 177.300 0.103 0.000 1.209 248 P CA -0.378 62.580 63.100 -0.236 0.000 0.776 248 P CB 0.393 31.661 31.700 -0.720 0.000 0.876 249 T N -0.583 114.045 114.554 0.123 0.000 2.849 249 T HA 0.574 4.924 4.350 0.001 0.000 0.284 249 T C -0.726 174.181 174.700 0.344 0.000 1.004 249 T CA -0.315 61.897 62.100 0.186 0.000 1.021 249 T CB 0.293 69.198 68.868 0.062 0.000 1.013 249 T HN 0.262 nan 8.240 nan 0.000 0.527 250 F N 0.763 120.736 119.950 0.037 0.000 2.581 250 F HA 0.487 5.014 4.527 0.001 0.000 0.311 250 F C 0.193 175.923 175.800 -0.117 0.000 1.113 250 F CA -1.383 56.559 58.000 -0.097 0.000 0.935 250 F CB 1.598 40.437 39.000 -0.269 0.000 1.232 250 F HN 0.887 nan 8.300 nan 0.000 0.445 251 K N 4.125 123.949 120.400 -0.960 0.000 3.003 251 K HA -0.197 4.123 4.320 0.001 0.000 0.257 251 K C 0.859 177.279 176.600 -0.300 0.000 0.958 251 K CA 0.952 56.835 56.287 -0.674 0.000 0.707 251 K CB -1.763 30.259 32.500 -0.796 0.000 1.279 251 K HN 1.511 nan 8.250 nan 0.000 0.479 252 G N -0.018 108.670 108.800 -0.187 0.000 2.168 252 G HA2 -0.347 3.614 3.960 0.001 0.000 0.257 252 G HA3 -0.347 3.614 3.960 0.001 0.000 0.257 252 G C -0.185 174.673 174.900 -0.070 0.000 0.997 252 G CA 0.981 46.020 45.100 -0.101 0.000 0.708 252 G HN 0.498 nan 8.290 nan 0.000 0.520 253 Q N -0.397 119.369 119.800 -0.057 0.000 2.397 253 Q HA 0.517 4.857 4.340 0.001 0.000 0.275 253 Q C -2.672 173.342 176.000 0.024 0.000 1.090 253 Q CA -2.291 53.498 55.803 -0.023 0.000 0.809 253 Q CB 2.731 31.449 28.738 -0.033 0.000 1.362 253 Q HN 0.099 nan 8.270 nan 0.000 0.431 254 P HA -0.004 nan 4.420 nan 0.000 0.269 254 P C -0.817 176.518 177.300 0.058 0.000 1.209 254 P CA 0.093 63.218 63.100 0.042 0.000 0.776 254 P CB 0.618 32.332 31.700 0.023 0.000 0.876 255 S N 2.229 117.988 115.700 0.098 0.000 2.562 255 S HA 0.108 4.579 4.470 0.001 0.000 0.281 255 S C 0.336 174.951 174.600 0.026 0.000 1.333 255 S CA -0.072 58.172 58.200 0.074 0.000 1.052 255 S CB -0.055 63.250 63.200 0.176 0.000 0.884 255 S HN 0.282 nan 8.310 nan 0.000 0.506 256 K N 3.170 123.555 120.400 -0.024 0.000 2.624 256 K HA 0.270 4.590 4.320 0.001 0.000 0.200 256 K C -2.681 173.928 176.600 0.014 0.000 1.036 256 K CA -1.766 54.514 56.287 -0.012 0.000 1.029 256 K CB 1.136 33.606 32.500 -0.050 0.000 1.317 256 K HN 0.393 nan 8.250 nan 0.000 0.555 257 P HA -0.019 nan 4.420 nan 0.000 0.269 257 P C -0.533 176.930 177.300 0.272 0.000 1.209 257 P CA -0.222 62.949 63.100 0.118 0.000 0.776 257 P CB 0.502 32.235 31.700 0.055 0.000 0.876 258 F N 1.771 121.900 119.950 0.299 0.000 2.445 258 F HA 0.110 4.638 4.527 0.001 0.000 0.359 258 F C 0.442 176.436 175.800 0.324 0.000 1.101 258 F CA -0.723 57.492 58.000 0.358 0.000 1.177 258 F CB 0.320 39.615 39.000 0.491 0.000 1.110 258 F HN -0.040 nan 8.300 nan 0.000 0.522 259 V N 4.595 124.849 119.914 0.566 0.000 2.406 259 V HA 0.565 4.686 4.120 0.001 0.000 0.272 259 V C 0.545 176.901 176.094 0.437 0.000 1.043 259 V CA -0.582 61.966 62.300 0.413 0.000 0.915 259 V CB 0.959 32.974 31.823 0.320 0.000 0.988 259 V HN 0.842 nan 8.190 nan 0.000 0.466 260 G N 3.467 112.504 108.800 0.395 0.000 2.415 260 G HA2 0.577 4.538 3.960 0.001 0.000 0.327 260 G HA3 0.577 4.538 3.960 0.001 0.000 0.327 260 G C -1.036 174.053 174.900 0.315 0.000 1.182 260 G CA -0.476 44.838 45.100 0.356 0.000 0.924 260 G HN 0.521 nan 8.290 nan 0.000 0.470 261 V N 3.700 123.880 119.914 0.442 0.000 2.318 261 V HA 0.170 4.290 4.120 0.001 0.000 0.271 261 V C 0.271 176.431 176.094 0.111 0.000 1.030 261 V CA -0.796 61.597 62.300 0.155 0.000 0.844 261 V CB 0.954 32.723 31.823 -0.090 0.000 1.015 261 V HN 0.677 nan 8.190 nan 0.000 0.460 262 L N 5.948 127.197 121.223 0.043 0.000 2.601 262 L HA 0.190 4.530 4.340 0.001 0.000 0.277 262 L C 0.452 177.318 176.870 -0.006 0.000 1.219 262 L CA 1.222 56.075 54.840 0.022 0.000 0.915 262 L CB 0.289 42.383 42.059 0.059 0.000 1.160 262 L HN 0.769 nan 8.230 nan 0.000 0.494 263 S N 2.943 118.611 115.700 -0.053 0.000 2.632 263 S HA 0.916 5.387 4.470 0.001 0.000 0.289 263 S C -0.893 173.483 174.600 -0.373 0.000 1.115 263 S CA -0.352 57.682 58.200 -0.276 0.000 0.889 263 S CB 1.887 64.747 63.200 -0.567 0.000 1.116 263 S HN 0.883 nan 8.310 nan 0.000 0.486 264 A N 0.954 123.490 122.820 -0.474 0.000 2.332 264 A HA 0.799 5.119 4.320 0.001 0.000 0.300 264 A C 0.074 177.549 177.584 -0.181 0.000 1.153 264 A CA -0.562 51.134 52.037 -0.569 0.000 0.764 264 A CB 0.700 19.113 19.000 -0.978 0.000 1.174 264 A HN 0.920 nan 8.150 nan 0.000 0.467 265 G N 0.813 109.646 108.800 0.055 0.000 2.471 265 G HA2 0.619 4.580 3.960 0.001 0.000 0.332 265 G HA3 0.619 4.580 3.960 0.001 0.000 0.332 265 G C -0.696 174.247 174.900 0.072 0.000 1.176 265 G CA -0.664 44.546 45.100 0.184 0.000 0.949 265 G HN 0.673 nan 8.290 nan 0.000 0.488 266 I N 1.518 122.140 120.570 0.087 0.000 2.362 266 I HA 0.150 4.321 4.170 0.001 0.000 0.289 266 I C -0.091 176.076 176.117 0.082 0.000 0.994 266 I CA -0.965 60.374 61.300 0.065 0.000 1.158 266 I CB 1.646 39.693 38.000 0.078 0.000 1.315 266 I HN 0.339 nan 8.210 nan 0.000 0.451 267 N N 4.427 123.177 118.700 0.082 0.000 2.357 267 N HA -0.007 4.734 4.740 0.001 0.000 0.257 267 N C 0.833 176.382 175.510 0.064 0.000 1.250 267 N CA 0.405 53.537 53.050 0.138 0.000 0.862 267 N CB 1.488 40.028 38.487 0.089 0.000 1.066 267 N HN 0.793 nan 8.380 nan 0.000 0.468 268 A N 3.696 126.550 122.820 0.056 0.000 2.066 268 A HA 0.052 4.373 4.320 0.001 0.000 0.218 268 A C 1.801 179.377 177.584 -0.013 0.000 1.157 268 A CA 1.375 53.425 52.037 0.022 0.000 0.670 268 A CB -0.361 18.651 19.000 0.019 0.000 0.804 268 A HN 0.746 nan 8.150 nan 0.000 0.453 269 A N -0.459 122.338 122.820 -0.038 0.000 2.238 269 A HA 0.291 4.612 4.320 0.001 0.000 0.208 269 A C 1.367 178.924 177.584 -0.045 0.000 1.177 269 A CA 0.673 52.676 52.037 -0.057 0.000 0.804 269 A CB -0.537 18.407 19.000 -0.094 0.000 0.823 269 A HN 0.443 nan 8.150 nan 0.000 0.482 270 S N 1.244 116.926 115.700 -0.029 0.000 2.533 270 S HA 0.256 4.727 4.470 0.001 0.000 0.282 270 S C -1.366 173.223 174.600 -0.017 0.000 1.304 270 S CA -0.905 57.279 58.200 -0.026 0.000 1.063 270 S CB 0.698 63.888 63.200 -0.017 0.000 0.881 270 S HN 0.314 nan 8.310 nan 0.000 0.493 271 P HA 0.173 nan 4.420 nan 0.000 0.255 271 P C -0.427 176.872 177.300 -0.000 0.000 1.301 271 P CA 0.131 63.224 63.100 -0.011 0.000 0.817 271 P CB -0.088 31.604 31.700 -0.015 0.000 1.259 272 N N 0.060 118.762 118.700 0.002 0.000 2.451 272 N HA 0.119 4.860 4.740 0.001 0.000 0.271 272 N C 0.950 176.475 175.510 0.024 0.000 1.410 272 N CA -0.251 52.807 53.050 0.014 0.000 0.884 272 N CB 0.651 39.141 38.487 0.004 0.000 1.332 272 N HN 0.137 nan 8.380 nan 0.000 0.498 273 K N 0.615 121.030 120.400 0.026 0.000 2.097 273 K HA -0.046 4.275 4.320 0.001 0.000 0.205 273 K C 1.195 177.826 176.600 0.051 0.000 1.050 273 K CA 0.953 57.262 56.287 0.036 0.000 0.938 273 K CB 0.376 32.895 32.500 0.031 0.000 0.718 273 K HN 0.032 nan 8.250 nan 0.000 0.442 274 E N 1.005 121.236 120.200 0.052 0.000 2.072 274 E HA -0.098 4.253 4.350 0.001 0.000 0.190 274 E C 2.043 178.699 176.600 0.093 0.000 0.982 274 E CA 0.833 57.272 56.400 0.065 0.000 0.803 274 E CB -0.184 29.550 29.700 0.057 0.000 0.755 274 E HN 0.266 nan 8.360 nan 0.000 0.453 275 L N 0.349 121.634 121.223 0.104 0.000 2.046 275 L HA -0.158 4.183 4.340 0.001 0.000 0.208 275 L C 2.500 179.413 176.870 0.071 0.000 1.077 275 L CA 1.185 56.125 54.840 0.166 0.000 0.747 275 L CB -0.677 41.496 42.059 0.191 0.000 0.896 275 L HN 0.059 nan 8.230 nan 0.000 0.432 276 A N 0.373 123.210 122.820 0.028 0.000 1.892 276 A HA -0.300 4.020 4.320 0.001 0.000 0.218 276 A C 2.421 180.033 177.584 0.046 0.000 1.188 276 A CA 2.305 54.353 52.037 0.018 0.000 0.631 276 A CB -0.563 18.459 19.000 0.038 0.000 0.822 276 A HN 0.364 nan 8.150 nan 0.000 0.447 277 K N -0.445 119.994 120.400 0.065 0.000 2.009 277 K HA -0.237 4.084 4.320 0.001 0.000 0.210 277 K C 2.163 178.739 176.600 -0.039 0.000 1.049 277 K CA 1.835 58.149 56.287 0.045 0.000 0.929 277 K CB -0.263 32.283 32.500 0.078 0.000 0.714 277 K HN 0.626 nan 8.250 nan 0.000 0.440 278 E N -0.306 119.928 120.200 0.056 0.000 2.038 278 E HA -0.239 4.112 4.350 0.001 0.000 0.195 278 E C 1.954 178.636 176.600 0.136 0.000 1.000 278 E CA 1.544 58.034 56.400 0.150 0.000 0.803 278 E CB -0.263 29.632 29.700 0.326 0.000 0.750 278 E HN 0.367 nan 8.360 nan 0.000 0.448 279 F N 1.220 120.978 119.950 -0.320 0.000 2.091 279 F HA -0.242 4.286 4.527 0.001 0.000 0.299 279 F C 1.955 177.629 175.800 -0.212 0.000 1.103 279 F CA 1.600 59.240 58.000 -0.599 0.000 1.228 279 F CB -0.242 38.115 39.000 -1.071 0.000 0.984 279 F HN 0.012 nan 8.300 nan 0.000 0.477 280 L N -0.153 120.908 121.223 -0.269 0.000 2.023 280 L HA -0.166 4.175 4.340 0.001 0.000 0.205 280 L C 2.476 179.035 176.870 -0.518 0.000 1.073 280 L CA 1.736 56.307 54.840 -0.449 0.000 0.745 280 L CB -0.800 40.928 42.059 -0.552 0.000 0.900 280 L HN 0.113 nan 8.230 nan 0.000 0.435 281 E N 0.043 119.884 120.200 -0.598 0.000 2.072 281 E HA -0.170 4.181 4.350 0.001 0.000 0.191 281 E C 1.570 178.092 176.600 -0.130 0.000 0.985 281 E CA 1.372 57.430 56.400 -0.571 0.000 0.801 281 E CB -0.091 29.099 29.700 -0.850 0.000 0.750 281 E HN 0.577 nan 8.360 nan 0.000 0.452 282 N N -1.467 117.186 118.700 -0.079 0.000 2.322 282 N HA 0.028 4.769 4.740 0.001 0.000 0.181 282 N C 0.746 176.138 175.510 -0.198 0.000 1.088 282 N CA 0.167 53.193 53.050 -0.040 0.000 0.885 282 N CB 0.429 38.955 38.487 0.065 0.000 1.013 282 N HN 0.060 nan 8.380 nan 0.000 0.472 283 Y N -0.280 119.888 120.300 -0.219 0.000 2.673 283 Y HA 0.218 4.768 4.550 0.001 0.000 0.278 283 Y C 1.682 177.375 175.900 -0.345 0.000 1.127 283 Y CA -0.193 57.758 58.100 -0.249 0.000 1.261 283 Y CB -0.217 38.091 38.460 -0.253 0.000 1.412 283 Y HN -0.092 nan 8.280 nan 0.000 0.496 284 L N 0.151 121.139 121.223 -0.392 0.000 2.049 284 L HA 0.072 4.413 4.340 0.001 0.000 0.203 284 L C 0.778 177.566 176.870 -0.137 0.000 1.074 284 L CA 1.726 56.384 54.840 -0.303 0.000 0.749 284 L CB -0.529 41.321 42.059 -0.348 0.000 0.907 284 L HN 0.092 nan 8.230 nan 0.000 0.439 285 L N 1.513 122.679 121.223 -0.095 0.000 2.672 285 L HA 0.179 4.519 4.340 0.001 0.000 0.238 285 L C -0.121 176.741 176.870 -0.014 0.000 1.392 285 L CA -0.113 54.725 54.840 -0.003 0.000 1.238 285 L CB -1.418 40.724 42.059 0.138 0.000 1.548 285 L HN 0.390 nan 8.230 nan 0.000 0.423 286 T N -6.509 107.995 114.554 -0.082 0.000 2.901 286 T HA 0.300 4.650 4.350 0.001 0.000 0.293 286 T C 0.598 175.187 174.700 -0.185 0.000 1.084 286 T CA -0.887 61.148 62.100 -0.109 0.000 1.008 286 T CB 2.035 70.827 68.868 -0.127 0.000 1.170 286 T HN -0.039 nan 8.240 nan 0.000 0.509 287 D N 0.778 121.057 120.400 -0.201 0.000 2.133 287 D HA -0.102 4.539 4.640 0.001 0.000 0.195 287 D C 1.756 177.790 176.300 -0.444 0.000 0.997 287 D CA 1.656 55.432 54.000 -0.374 0.000 0.840 287 D CB -0.058 40.624 40.800 -0.197 0.000 0.947 287 D HN 0.770 nan 8.370 nan 0.000 0.452 288 E N 0.117 120.169 120.200 -0.246 0.000 2.047 288 E HA -0.017 4.334 4.350 0.001 0.000 0.191 288 E C 2.271 178.777 176.600 -0.156 0.000 0.987 288 E CA 1.224 57.517 56.400 -0.178 0.000 0.799 288 E CB -0.755 28.881 29.700 -0.106 0.000 0.752 288 E HN 0.303 nan 8.360 nan 0.000 0.449 289 G N 0.920 109.635 108.800 -0.142 0.000 2.402 289 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 289 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 289 G C 1.560 176.400 174.900 -0.101 0.000 1.162 289 G CA 0.515 45.557 45.100 -0.098 0.000 0.777 289 G HN 0.114 nan 8.290 nan 0.000 0.539 290 L N -0.103 121.023 121.223 -0.162 0.000 2.046 290 L HA -0.038 4.302 4.340 0.001 0.000 0.208 290 L C 2.816 179.623 176.870 -0.106 0.000 1.077 290 L CA 1.186 55.963 54.840 -0.106 0.000 0.747 290 L CB -0.390 41.630 42.059 -0.065 0.000 0.896 290 L HN 0.288 nan 8.230 nan 0.000 0.432 291 E N 0.021 120.010 120.200 -0.352 0.000 2.077 291 E HA -0.227 4.124 4.350 0.001 0.000 0.193 291 E C 2.276 178.868 176.600 -0.013 0.000 0.989 291 E CA 1.112 57.425 56.400 -0.145 0.000 0.800 291 E CB -0.049 29.522 29.700 -0.215 0.000 0.746 291 E HN 0.478 nan 8.360 nan 0.000 0.452 292 A N 0.486 123.282 122.820 -0.039 0.000 1.883 292 A HA -0.189 4.131 4.320 0.001 0.000 0.217 292 A C 2.416 180.005 177.584 0.009 0.000 1.186 292 A CA 1.564 53.599 52.037 -0.003 0.000 0.624 292 A CB -0.684 18.318 19.000 0.003 0.000 0.822 292 A HN 0.165 nan 8.150 nan 0.000 0.444 293 V N 0.281 120.200 119.914 0.009 0.000 2.323 293 V HA -0.212 3.908 4.120 0.001 0.000 0.244 293 V C 2.340 178.453 176.094 0.031 0.000 1.041 293 V CA 2.228 64.531 62.300 0.005 0.000 1.025 293 V CB -1.090 30.734 31.823 0.001 0.000 0.656 293 V HN 0.735 nan 8.190 nan 0.000 0.451 294 N N 0.127 118.879 118.700 0.087 0.000 2.244 294 N HA -0.174 4.567 4.740 0.001 0.000 0.183 294 N C 1.799 177.376 175.510 0.113 0.000 1.016 294 N CA 1.101 54.230 53.050 0.131 0.000 0.866 294 N CB -0.150 38.486 38.487 0.248 0.000 0.980 294 N HN 0.359 nan 8.380 nan 0.000 0.430 295 K N -0.364 120.092 120.400 0.094 0.000 2.365 295 K HA -0.095 4.225 4.320 0.001 0.000 0.199 295 K C 0.865 177.493 176.600 0.048 0.000 1.045 295 K CA 0.749 57.084 56.287 0.080 0.000 0.962 295 K CB 0.079 32.617 32.500 0.065 0.000 0.759 295 K HN 0.241 nan 8.250 nan 0.000 0.469 296 D N 0.486 120.898 120.400 0.019 0.000 2.191 296 D HA -0.015 4.625 4.640 0.001 0.000 0.221 296 D C -0.161 176.132 176.300 -0.013 0.000 1.006 296 D CA 1.180 55.164 54.000 -0.027 0.000 0.910 296 D CB 0.437 41.187 40.800 -0.082 0.000 1.031 296 D HN -0.179 nan 8.370 nan 0.000 0.447 297 K N 0.827 121.220 120.400 -0.011 0.000 2.376 297 K HA 0.425 4.746 4.320 0.001 0.000 0.257 297 K C -2.541 174.091 176.600 0.053 0.000 0.939 297 K CA -2.168 54.137 56.287 0.029 0.000 0.809 297 K CB 1.773 34.285 32.500 0.020 0.000 1.121 297 K HN 0.066 nan 8.250 nan 0.000 0.425 298 P HA 0.067 nan 4.420 nan 0.000 0.266 298 P C 0.543 177.847 177.300 0.007 0.000 1.195 298 P CA 0.062 63.182 63.100 0.033 0.000 0.768 298 P CB 0.587 32.278 31.700 -0.015 0.000 0.838 299 L N 1.641 122.890 121.223 0.044 0.000 2.375 299 L HA 0.210 4.551 4.340 0.001 0.000 0.215 299 L C 1.472 178.369 176.870 0.046 0.000 1.108 299 L CA 1.147 56.029 54.840 0.069 0.000 0.830 299 L CB -0.657 41.463 42.059 0.102 0.000 0.959 299 L HN 0.755 nan 8.230 nan 0.000 0.457 300 G N -0.198 108.588 108.800 -0.024 0.000 2.445 300 G HA2 -0.108 3.852 3.960 0.001 0.000 0.212 300 G HA3 -0.108 3.852 3.960 0.001 0.000 0.212 300 G C -0.531 174.400 174.900 0.052 0.000 1.217 300 G CA -0.370 44.724 45.100 -0.009 0.000 1.002 300 G HN 0.312 nan 8.290 nan 0.000 0.574 301 A N 0.560 123.423 122.820 0.070 0.000 2.478 301 A HA 0.742 5.063 4.320 0.001 0.000 0.327 301 A C 0.875 178.505 177.584 0.075 0.000 1.431 301 A CA 0.527 52.604 52.037 0.067 0.000 1.014 301 A CB -0.255 18.788 19.000 0.072 0.000 1.143 301 A HN 2.292 nan 8.150 nan 0.000 0.532 302 V N 0.403 120.360 119.914 0.073 0.000 3.237 302 V HA 0.473 4.593 4.120 0.001 0.000 0.305 302 V C 1.315 177.478 176.094 0.115 0.000 1.096 302 V CA 0.363 62.721 62.300 0.097 0.000 1.130 302 V CB 0.531 32.446 31.823 0.153 0.000 1.048 302 V HN 1.035 nan 8.190 nan 0.000 0.484 303 A N 2.613 125.452 122.820 0.032 0.000 2.066 303 A HA 0.168 4.488 4.320 0.001 0.000 0.218 303 A C 1.155 178.698 177.584 -0.068 0.000 1.157 303 A CA 0.686 52.693 52.037 -0.050 0.000 0.670 303 A CB -0.506 18.348 19.000 -0.245 0.000 0.804 303 A HN 0.945 nan 8.150 nan 0.000 0.453 304 L N 0.816 122.014 121.223 -0.042 0.000 2.325 304 L HA 0.203 4.544 4.340 0.001 0.000 0.284 304 L C 1.050 177.867 176.870 -0.089 0.000 1.089 304 L CA 0.093 54.870 54.840 -0.105 0.000 0.836 304 L CB 0.529 42.579 42.059 -0.015 0.000 1.184 304 L HN 0.239 nan 8.230 nan 0.000 0.444 305 K N 1.512 121.720 120.400 -0.322 0.000 2.026 305 K HA -0.151 4.170 4.320 0.001 0.000 0.208 305 K C 1.975 178.529 176.600 -0.075 0.000 1.048 305 K CA 1.621 57.670 56.287 -0.396 0.000 0.929 305 K CB -0.179 31.955 32.500 -0.610 0.000 0.713 305 K HN 0.869 nan 8.250 nan 0.000 0.439 306 S N 0.588 116.256 115.700 -0.053 0.000 2.383 306 S HA -0.228 4.243 4.470 0.001 0.000 0.229 306 S C 2.038 176.716 174.600 0.130 0.000 1.030 306 S CA 1.136 59.352 58.200 0.027 0.000 1.002 306 S CB -0.562 62.643 63.200 0.009 0.000 0.829 306 S HN 0.349 nan 8.310 nan 0.000 0.467 307 Y N 2.260 122.553 120.300 -0.011 0.000 2.365 307 Y HA 0.216 4.767 4.550 0.001 0.000 0.293 307 Y C 2.362 178.296 175.900 0.056 0.000 1.119 307 Y CA 1.035 59.145 58.100 0.018 0.000 1.203 307 Y CB -0.594 37.871 38.460 0.009 0.000 1.026 307 Y HN 0.302 nan 8.280 nan 0.000 0.549 308 E N 0.831 121.069 120.200 0.063 0.000 2.204 308 E HA -0.182 4.169 4.350 0.001 0.000 0.195 308 E C 1.758 178.384 176.600 0.043 0.000 0.990 308 E CA 1.569 57.998 56.400 0.047 0.000 0.821 308 E CB -0.167 29.707 29.700 0.289 0.000 0.750 308 E HN 0.607 nan 8.360 nan 0.000 0.477 309 E N -0.180 120.062 120.200 0.070 0.000 2.153 309 E HA -0.166 4.184 4.350 0.001 0.000 0.194 309 E C 1.785 178.399 176.600 0.022 0.000 0.988 309 E CA 1.135 57.574 56.400 0.066 0.000 0.811 309 E CB 0.059 29.800 29.700 0.068 0.000 0.746 309 E HN 0.322 nan 8.360 nan 0.000 0.466 310 E N 0.656 120.851 120.200 -0.009 0.000 2.021 310 E HA -0.101 4.249 4.350 0.001 0.000 0.189 310 E C 2.350 178.906 176.600 -0.074 0.000 0.980 310 E CA 0.654 57.036 56.400 -0.030 0.000 0.803 310 E CB -0.347 29.350 29.700 -0.006 0.000 0.766 310 E HN 0.295 nan 8.360 nan 0.000 0.449 311 L N 1.064 122.184 121.223 -0.171 0.000 2.191 311 L HA -0.093 4.247 4.340 0.001 0.000 0.212 311 L C 2.557 179.399 176.870 -0.046 0.000 1.103 311 L CA 0.906 55.663 54.840 -0.138 0.000 0.769 311 L CB -0.770 41.143 42.059 -0.244 0.000 0.908 311 L HN 0.042 nan 8.230 nan 0.000 0.438 312 A N 0.778 123.581 122.820 -0.029 0.000 2.024 312 A HA -0.209 4.112 4.320 0.001 0.000 0.220 312 A C 2.279 179.859 177.584 -0.007 0.000 1.164 312 A CA 1.572 53.607 52.037 -0.003 0.000 0.643 312 A CB -0.346 18.662 19.000 0.012 0.000 0.806 312 A HN 0.440 nan 8.150 nan 0.000 0.451 313 K N 0.003 120.396 120.400 -0.013 0.000 2.365 313 K HA -0.050 4.270 4.320 0.001 0.000 0.199 313 K C 0.119 176.701 176.600 -0.029 0.000 1.045 313 K CA 0.457 56.733 56.287 -0.017 0.000 0.962 313 K CB -0.115 32.377 32.500 -0.014 0.000 0.759 313 K HN 0.358 nan 8.250 nan 0.000 0.469 314 D N 2.280 122.663 120.400 -0.029 0.000 2.382 314 D HA -0.006 4.635 4.640 0.001 0.000 0.259 314 D C -1.505 174.751 176.300 -0.073 0.000 1.224 314 D CA -1.964 52.005 54.000 -0.051 0.000 0.894 314 D CB 1.172 41.957 40.800 -0.025 0.000 1.127 314 D HN -0.038 nan 8.370 nan 0.000 0.487 315 P HA -0.147 nan 4.420 nan 0.000 0.222 315 P C 1.020 178.235 177.300 -0.143 0.000 1.142 315 P CA 0.891 63.926 63.100 -0.109 0.000 0.788 315 P CB 0.349 31.974 31.700 -0.125 0.000 0.767 316 R N -0.927 119.426 120.500 -0.244 0.000 2.093 316 R HA 0.031 4.371 4.340 0.001 0.000 0.224 316 R C 2.383 178.668 176.300 -0.024 0.000 1.101 316 R CA 0.737 56.600 56.100 -0.395 0.000 0.979 316 R CB -0.447 29.190 30.300 -1.106 0.000 0.877 316 R HN 0.170 nan 8.270 nan 0.000 0.441 317 I N 0.945 121.563 120.570 0.080 0.000 2.202 317 I HA -0.165 4.005 4.170 0.001 0.000 0.242 317 I C 2.567 178.741 176.117 0.094 0.000 1.091 317 I CA 1.200 62.611 61.300 0.186 0.000 1.368 317 I CB -1.331 36.748 38.000 0.133 0.000 1.058 317 I HN 0.119 nan 8.210 nan 0.000 0.410 318 A N 1.232 124.070 122.820 0.031 0.000 1.915 318 A HA -0.277 4.044 4.320 0.001 0.000 0.220 318 A C 2.557 180.154 177.584 0.021 0.000 1.198 318 A CA 2.781 54.825 52.037 0.010 0.000 0.647 318 A CB -0.938 18.053 19.000 -0.015 0.000 0.825 318 A HN 0.457 nan 8.150 nan 0.000 0.456 319 A N -1.574 121.260 122.820 0.023 0.000 1.898 319 A HA -0.018 4.303 4.320 0.001 0.000 0.216 319 A C 2.295 179.924 177.584 0.076 0.000 1.181 319 A CA 2.205 54.263 52.037 0.035 0.000 0.620 319 A CB -1.323 17.686 19.000 0.014 0.000 0.819 319 A HN 0.461 nan 8.150 nan 0.000 0.442 320 T N 0.548 115.185 114.554 0.139 0.000 2.597 320 T HA -0.228 4.123 4.350 0.001 0.000 0.267 320 T C 1.947 176.702 174.700 0.092 0.000 1.053 320 T CA 1.966 64.156 62.100 0.150 0.000 1.165 320 T CB -0.324 68.672 68.868 0.213 0.000 0.863 320 T HN 0.308 nan 8.240 nan 0.000 0.427 321 M N 0.895 120.538 119.600 0.072 0.000 2.213 321 M HA -0.022 4.459 4.480 0.001 0.000 0.263 321 M C 2.287 178.597 176.300 0.017 0.000 1.062 321 M CA 1.231 56.551 55.300 0.033 0.000 1.105 321 M CB -1.153 31.452 32.600 0.009 0.000 1.385 321 M HN 0.414 nan 8.290 nan 0.000 0.417 322 E N 0.622 120.834 120.200 0.020 0.000 2.058 322 E HA -0.216 4.134 4.350 0.001 0.000 0.194 322 E C 1.805 178.418 176.600 0.022 0.000 0.997 322 E CA 1.254 57.661 56.400 0.012 0.000 0.801 322 E CB 0.108 29.813 29.700 0.009 0.000 0.746 322 E HN 0.430 nan 8.360 nan 0.000 0.450 323 N N 0.204 118.926 118.700 0.036 0.000 2.166 323 N HA -0.140 4.600 4.740 0.001 0.000 0.186 323 N C 1.654 177.198 175.510 0.057 0.000 1.019 323 N CA 1.206 54.282 53.050 0.043 0.000 0.856 323 N CB -0.329 38.188 38.487 0.048 0.000 0.993 323 N HN 0.247 nan 8.380 nan 0.000 0.426 324 A N 1.626 124.484 122.820 0.063 0.000 1.933 324 A HA -0.200 4.121 4.320 0.001 0.000 0.218 324 A C 2.147 179.766 177.584 0.058 0.000 1.175 324 A CA 1.584 53.669 52.037 0.080 0.000 0.628 324 A CB -0.650 18.395 19.000 0.075 0.000 0.814 324 A HN 0.501 nan 8.150 nan 0.000 0.444 325 Q N -0.261 119.553 119.800 0.024 0.000 2.224 325 Q HA -0.172 4.169 4.340 0.001 0.000 0.203 325 Q C 1.498 177.513 176.000 0.025 0.000 0.970 325 Q CA 1.918 57.725 55.803 0.006 0.000 0.865 325 Q CB -0.190 28.539 28.738 -0.016 0.000 0.922 325 Q HN 0.605 nan 8.270 nan 0.000 0.445 326 K N 0.197 120.617 120.400 0.034 0.000 2.314 326 K HA 0.135 4.455 4.320 0.001 0.000 0.198 326 K C 1.082 177.713 176.600 0.052 0.000 1.045 326 K CA 0.638 56.947 56.287 0.035 0.000 0.988 326 K CB 0.428 32.945 32.500 0.029 0.000 0.783 326 K HN 0.330 nan 8.250 nan 0.000 0.484 327 G N 0.338 109.185 108.800 0.079 0.000 2.695 327 G HA2 0.322 4.282 3.960 0.001 0.000 0.213 327 G HA3 0.322 4.282 3.960 0.001 0.000 0.213 327 G C -0.907 174.089 174.900 0.160 0.000 1.406 327 G CA -0.464 44.703 45.100 0.112 0.000 1.049 327 G HN 0.064 nan 8.290 nan 0.000 0.573 328 E N -0.679 119.679 120.200 0.262 0.000 2.356 328 E HA 0.275 4.625 4.350 0.001 0.000 0.275 328 E C -0.736 176.138 176.600 0.455 0.000 0.904 328 E CA -0.891 55.708 56.400 0.331 0.000 0.757 328 E CB 2.468 32.389 29.700 0.368 0.000 1.232 328 E HN 0.151 nan 8.360 nan 0.000 0.442 329 I N 2.492 123.270 120.570 0.348 0.000 2.741 329 I HA -0.041 4.130 4.170 0.001 0.000 0.288 329 I C 0.825 177.162 176.117 0.366 0.000 1.192 329 I CA 0.646 62.157 61.300 0.351 0.000 1.426 329 I CB -0.523 37.630 38.000 0.254 0.000 1.367 329 I HN 0.617 nan 8.210 nan 0.000 0.563 330 M N 8.123 127.891 119.600 0.280 0.000 2.246 330 M HA 0.045 4.526 4.480 0.001 0.000 0.327 330 M C -1.983 174.315 176.300 -0.003 0.000 1.090 330 M CA -0.809 54.378 55.300 -0.188 0.000 1.087 330 M CB -0.175 32.170 32.600 -0.425 0.000 1.587 330 M HN 0.313 nan 8.290 nan 0.000 0.444 331 P HA 0.033 nan 4.420 nan 0.000 0.269 331 P C -0.458 176.714 177.300 -0.213 0.000 1.215 331 P CA -0.038 62.853 63.100 -0.349 0.000 0.780 331 P CB 0.374 31.555 31.700 -0.865 0.000 0.898 332 N N 2.118 120.778 118.700 -0.067 0.000 2.203 332 N HA 0.024 4.765 4.740 0.001 0.000 0.207 332 N C 0.443 175.911 175.510 -0.070 0.000 1.130 332 N CA -0.259 52.778 53.050 -0.021 0.000 0.861 332 N CB -0.849 37.733 38.487 0.160 0.000 1.005 332 N HN 0.422 nan 8.380 nan 0.000 0.507 333 I N -2.111 118.378 120.570 -0.135 0.000 2.932 333 I HA 0.131 4.302 4.170 0.001 0.000 0.295 333 I C -1.526 174.493 176.117 -0.163 0.000 1.227 333 I CA -1.177 60.054 61.300 -0.114 0.000 1.429 333 I CB 0.261 38.100 38.000 -0.269 0.000 1.339 333 I HN -0.264 nan 8.210 nan 0.000 0.589 334 P HA -0.161 nan 4.420 nan 0.000 0.221 334 P C 0.921 178.165 177.300 -0.093 0.000 1.145 334 P CA 1.357 64.391 63.100 -0.109 0.000 0.795 334 P CB 0.038 31.710 31.700 -0.046 0.000 0.775 335 Q N -2.062 117.642 119.800 -0.160 0.000 2.472 335 Q HA 0.056 4.397 4.340 0.001 0.000 0.208 335 Q C 1.827 177.872 176.000 0.075 0.000 0.958 335 Q CA 0.767 56.520 55.803 -0.083 0.000 0.932 335 Q CB -0.721 27.865 28.738 -0.252 0.000 1.007 335 Q HN 0.209 nan 8.270 nan 0.000 0.508 336 M N -0.347 119.249 119.600 -0.007 0.000 2.202 336 M HA -0.161 4.320 4.480 0.001 0.000 0.262 336 M C 2.064 178.489 176.300 0.209 0.000 1.063 336 M CA 1.307 56.664 55.300 0.094 0.000 1.097 336 M CB -1.091 31.505 32.600 -0.006 0.000 1.382 336 M HN 0.277 nan 8.290 nan 0.000 0.413 337 S N 0.431 116.229 115.700 0.164 0.000 2.359 337 S HA -0.109 4.362 4.470 0.001 0.000 0.224 337 S C 2.015 176.758 174.600 0.239 0.000 1.035 337 S CA 1.637 59.955 58.200 0.197 0.000 1.018 337 S CB -0.091 63.163 63.200 0.089 0.000 0.876 337 S HN 0.516 nan 8.310 nan 0.000 0.448 338 A N 0.584 123.525 122.820 0.202 0.000 1.930 338 A HA 0.049 4.370 4.320 0.001 0.000 0.217 338 A C 1.966 179.716 177.584 0.277 0.000 1.175 338 A CA 1.511 53.682 52.037 0.224 0.000 0.627 338 A CB -1.055 18.052 19.000 0.178 0.000 0.815 338 A HN 0.699 nan 8.150 nan 0.000 0.443 339 F N -0.560 119.439 119.950 0.082 0.000 2.046 339 F HA -0.220 4.308 4.527 0.001 0.000 0.297 339 F C 2.022 177.763 175.800 -0.098 0.000 1.123 339 F CA 1.847 59.759 58.000 -0.147 0.000 1.199 339 F CB -0.746 37.999 39.000 -0.425 0.000 0.972 339 F HN 0.392 nan 8.300 nan 0.000 0.474 340 W N -1.200 119.981 121.300 -0.199 0.000 2.381 340 W HA -0.191 4.470 4.660 0.001 0.000 0.301 340 W C 2.516 178.941 176.519 -0.156 0.000 1.205 340 W CA 1.263 58.409 57.345 -0.333 0.000 1.285 340 W CB -1.022 28.393 29.460 -0.074 0.000 1.133 340 W HN 0.201 nan 8.180 nan 0.000 0.521 341 Y N 1.225 121.589 120.300 0.106 0.000 2.081 341 Y HA -0.357 4.193 4.550 0.001 0.000 0.280 341 Y C 2.415 178.282 175.900 -0.055 0.000 1.163 341 Y CA 2.617 60.736 58.100 0.032 0.000 1.135 341 Y CB -0.807 37.687 38.460 0.056 0.000 0.970 341 Y HN -0.079 nan 8.280 nan 0.000 0.498 342 A N -0.678 122.255 122.820 0.188 0.000 1.877 342 A HA -0.184 4.136 4.320 0.001 0.000 0.216 342 A C 2.281 179.836 177.584 -0.049 0.000 1.186 342 A CA 2.265 54.340 52.037 0.062 0.000 0.620 342 A CB -1.347 17.736 19.000 0.140 0.000 0.822 342 A HN 0.356 nan 8.150 nan 0.000 0.443 343 V N -0.062 119.774 119.914 -0.131 0.000 2.427 343 V HA -0.220 3.900 4.120 0.001 0.000 0.248 343 V C 2.591 178.684 176.094 -0.000 0.000 1.051 343 V CA 2.138 64.388 62.300 -0.084 0.000 1.048 343 V CB -0.906 30.771 31.823 -0.243 0.000 0.666 343 V HN 0.673 nan 8.190 nan 0.000 0.456 344 R N 0.245 120.741 120.500 -0.007 0.000 2.096 344 R HA -0.199 4.142 4.340 0.001 0.000 0.240 344 R C 2.338 178.604 176.300 -0.057 0.000 1.139 344 R CA 2.380 58.479 56.100 -0.001 0.000 0.952 344 R CB -0.572 29.697 30.300 -0.051 0.000 0.854 344 R HN 0.532 nan 8.270 nan 0.000 0.436 345 T N 0.371 114.845 114.554 -0.133 0.000 2.737 345 T HA -0.077 4.274 4.350 0.001 0.000 0.265 345 T C 1.830 176.492 174.700 -0.063 0.000 1.038 345 T CA 1.309 63.326 62.100 -0.139 0.000 1.144 345 T CB -0.402 68.343 68.868 -0.205 0.000 0.866 345 T HN 0.482 nan 8.240 nan 0.000 0.434 346 A N 1.155 123.953 122.820 -0.035 0.000 1.883 346 A HA -0.097 4.224 4.320 0.001 0.000 0.217 346 A C 2.596 180.187 177.584 0.012 0.000 1.186 346 A CA 1.693 53.730 52.037 -0.001 0.000 0.624 346 A CB -1.151 17.863 19.000 0.024 0.000 0.822 346 A HN 0.354 nan 8.150 nan 0.000 0.444 347 V N 0.099 120.032 119.914 0.032 0.000 2.343 347 V HA -0.275 3.846 4.120 0.001 0.000 0.247 347 V C 2.421 178.524 176.094 0.015 0.000 1.051 347 V CA 2.091 64.417 62.300 0.044 0.000 1.036 347 V CB -0.743 31.137 31.823 0.095 0.000 0.654 347 V HN 0.571 nan 8.190 nan 0.000 0.451 348 I N 0.411 120.981 120.570 -0.000 0.000 2.252 348 I HA -0.186 3.985 4.170 0.001 0.000 0.245 348 I C 2.357 178.460 176.117 -0.022 0.000 1.102 348 I CA 1.360 62.650 61.300 -0.017 0.000 1.385 348 I CB -0.524 37.458 38.000 -0.030 0.000 1.064 348 I HN 0.320 nan 8.210 nan 0.000 0.414 349 N N 1.139 119.824 118.700 -0.024 0.000 2.166 349 N HA -0.120 4.620 4.740 0.001 0.000 0.186 349 N C 1.861 177.362 175.510 -0.015 0.000 1.019 349 N CA 1.601 54.638 53.050 -0.021 0.000 0.856 349 N CB -0.368 38.106 38.487 -0.022 0.000 0.993 349 N HN 0.369 nan 8.380 nan 0.000 0.426 350 A N 0.807 123.621 122.820 -0.010 0.000 1.872 350 A HA 0.140 4.461 4.320 0.001 0.000 0.214 350 A C 2.341 179.914 177.584 -0.018 0.000 1.187 350 A CA 1.669 53.700 52.037 -0.010 0.000 0.614 350 A CB -0.841 18.157 19.000 -0.003 0.000 0.826 350 A HN 0.282 nan 8.150 nan 0.000 0.442 351 A N 0.416 123.225 122.820 -0.020 0.000 1.908 351 A HA -0.108 4.213 4.320 0.001 0.000 0.218 351 A C 2.399 179.962 177.584 -0.034 0.000 1.181 351 A CA 2.349 54.367 52.037 -0.031 0.000 0.627 351 A CB -0.879 18.101 19.000 -0.034 0.000 0.818 351 A HN 1.020 nan 8.150 nan 0.000 0.445 352 S N -2.113 113.569 115.700 -0.029 0.000 2.562 352 S HA 0.366 4.837 4.470 0.001 0.000 0.221 352 S C 1.467 176.051 174.600 -0.026 0.000 0.975 352 S CA 1.064 59.246 58.200 -0.029 0.000 0.918 352 S CB -0.251 62.932 63.200 -0.028 0.000 0.772 352 S HN 1.936 nan 8.310 nan 0.000 0.531 353 G N 2.745 111.531 108.800 -0.024 0.000 2.184 353 G HA2 -0.387 3.574 3.960 0.001 0.000 0.264 353 G HA3 -0.387 3.574 3.960 0.001 0.000 0.264 353 G C 0.942 175.832 174.900 -0.016 0.000 0.975 353 G CA 0.374 45.462 45.100 -0.020 0.000 0.642 353 G HN 0.684 nan 8.290 nan 0.000 0.536 354 R N -0.439 120.052 120.500 -0.016 0.000 2.152 354 R HA 0.102 4.442 4.340 0.001 0.000 0.232 354 R C 0.989 177.283 176.300 -0.009 0.000 1.117 354 R CA 1.170 57.262 56.100 -0.013 0.000 0.981 354 R CB -0.103 30.188 30.300 -0.015 0.000 0.870 354 R HN 0.519 nan 8.270 nan 0.000 0.451 355 Q N 1.028 120.823 119.800 -0.009 0.000 2.397 355 Q HA 0.211 4.552 4.340 0.001 0.000 0.275 355 Q C -0.789 175.209 176.000 -0.004 0.000 1.090 355 Q CA -0.662 55.139 55.803 -0.004 0.000 0.809 355 Q CB 2.614 31.351 28.738 -0.002 0.000 1.362 355 Q HN 0.190 nan 8.270 nan 0.000 0.431 356 T N -2.367 112.187 114.554 -0.000 0.000 2.802 356 T HA 0.118 4.469 4.350 0.001 0.000 0.305 356 T C 1.418 176.120 174.700 0.003 0.000 1.053 356 T CA -0.600 61.500 62.100 0.001 0.000 1.058 356 T CB 0.561 69.431 68.868 0.004 0.000 0.988 356 T HN 0.328 nan 8.240 nan 0.000 0.539 357 V N 1.369 121.286 119.914 0.004 0.000 2.282 357 V HA -0.184 3.937 4.120 0.001 0.000 0.249 357 V C 2.550 178.651 176.094 0.012 0.000 1.057 357 V CA 2.326 64.630 62.300 0.007 0.000 1.032 357 V CB -0.949 30.878 31.823 0.007 0.000 0.645 357 V HN 0.896 nan 8.190 nan 0.000 0.447 358 D N -0.422 119.986 120.400 0.013 0.000 2.117 358 D HA -0.150 4.490 4.640 0.001 0.000 0.197 358 D C 2.292 178.602 176.300 0.017 0.000 0.987 358 D CA 1.326 55.335 54.000 0.016 0.000 0.829 358 D CB -0.133 40.677 40.800 0.016 0.000 0.961 358 D HN 0.560 nan 8.370 nan 0.000 0.460 359 E N 0.163 120.372 120.200 0.015 0.000 2.047 359 E HA -0.102 4.249 4.350 0.001 0.000 0.191 359 E C 2.079 178.691 176.600 0.020 0.000 0.987 359 E CA 0.975 57.385 56.400 0.017 0.000 0.799 359 E CB -0.059 29.649 29.700 0.013 0.000 0.752 359 E HN 0.204 nan 8.360 nan 0.000 0.449 360 A N 1.264 124.094 122.820 0.016 0.000 1.845 360 A HA -0.182 4.139 4.320 0.001 0.000 0.215 360 A C 2.204 179.804 177.584 0.027 0.000 1.195 360 A CA 1.262 53.309 52.037 0.017 0.000 0.616 360 A CB -0.846 18.161 19.000 0.011 0.000 0.832 360 A HN 0.152 nan 8.150 nan 0.000 0.443 361 L N -0.638 120.603 121.223 0.029 0.000 2.191 361 L HA -0.160 4.181 4.340 0.001 0.000 0.212 361 L C 2.604 179.498 176.870 0.039 0.000 1.103 361 L CA 1.600 56.462 54.840 0.038 0.000 0.769 361 L CB -0.425 41.653 42.059 0.032 0.000 0.908 361 L HN 0.442 nan 8.230 nan 0.000 0.438 362 K N 0.226 120.647 120.400 0.035 0.000 2.167 362 K HA -0.138 4.183 4.320 0.001 0.000 0.203 362 K C 1.357 177.988 176.600 0.052 0.000 1.052 362 K CA 1.190 57.500 56.287 0.038 0.000 0.956 362 K CB 0.113 32.632 32.500 0.031 0.000 0.735 362 K HN 0.223 nan 8.250 nan 0.000 0.451 363 D N 0.803 121.236 120.400 0.054 0.000 2.178 363 D HA -0.113 4.527 4.640 0.001 0.000 0.201 363 D C 1.680 178.043 176.300 0.106 0.000 0.980 363 D CA 1.116 55.161 54.000 0.076 0.000 0.842 363 D CB -0.066 40.769 40.800 0.059 0.000 0.948 363 D HN 0.293 nan 8.370 nan 0.000 0.472 364 A N 0.561 123.431 122.820 0.083 0.000 1.898 364 A HA -0.218 4.102 4.320 0.001 0.000 0.216 364 A C 2.170 179.829 177.584 0.125 0.000 1.181 364 A CA 1.743 53.840 52.037 0.101 0.000 0.620 364 A CB -0.643 18.396 19.000 0.065 0.000 0.819 364 A HN 0.200 nan 8.150 nan 0.000 0.442 365 Q N -0.543 119.309 119.800 0.088 0.000 2.079 365 Q HA -0.119 4.222 4.340 0.001 0.000 0.200 365 Q C 1.958 178.009 176.000 0.086 0.000 0.974 365 Q CA 2.314 58.160 55.803 0.072 0.000 0.840 365 Q CB -0.483 28.280 28.738 0.041 0.000 0.898 365 Q HN 0.565 nan 8.270 nan 0.000 0.430 366 T N -0.049 114.560 114.554 0.091 0.000 2.788 366 T HA -0.176 4.175 4.350 0.001 0.000 0.268 366 T C 1.478 176.239 174.700 0.102 0.000 1.044 366 T CA 1.279 63.431 62.100 0.085 0.000 1.139 366 T CB -0.428 68.486 68.868 0.078 0.000 0.867 366 T HN 0.439 nan 8.240 nan 0.000 0.454 367 H N 0.657 119.764 119.070 0.061 0.000 2.353 367 H HA 0.044 4.601 4.556 0.001 0.000 0.300 367 H C 2.281 177.649 175.328 0.067 0.000 1.090 367 H CA 1.401 57.490 56.048 0.069 0.000 1.327 367 H CB -0.145 29.681 29.762 0.108 0.000 1.383 367 H HN 0.338 nan 8.280 nan 0.000 0.508 368 M N 0.228 119.922 119.600 0.156 0.000 2.117 368 M HA -0.138 4.342 4.480 0.001 0.000 0.262 368 M C 1.989 178.340 176.300 0.085 0.000 1.065 368 M CA 1.538 56.916 55.300 0.129 0.000 1.114 368 M CB -0.075 32.613 32.600 0.147 0.000 1.361 368 M HN 0.280 nan 8.290 nan 0.000 0.408 369 E N -0.121 120.119 120.200 0.067 0.000 2.347 369 E HA -0.121 4.229 4.350 0.001 0.000 0.196 369 E C 1.064 177.674 176.600 0.016 0.000 1.008 369 E CA 0.528 56.962 56.400 0.055 0.000 0.852 369 E CB 0.115 29.849 29.700 0.057 0.000 0.783 369 E HN 0.411 nan 8.360 nan 0.000 0.505 370 E N 0.352 120.532 120.200 -0.034 0.000 2.463 370 E HA 0.025 4.376 4.350 0.001 0.000 0.193 370 E C 0.189 176.708 176.600 -0.135 0.000 1.041 370 E CA 0.114 56.465 56.400 -0.083 0.000 0.879 370 E CB 0.299 29.931 29.700 -0.114 0.000 0.997 370 E HN -0.069 nan 8.360 nan 0.000 0.478 371 T N 1.935 116.426 114.554 -0.106 0.000 2.853 371 T HA 0.213 4.564 4.350 0.001 0.000 0.298 371 T C -0.195 174.475 174.700 -0.051 0.000 0.978 371 T CA 0.174 62.215 62.100 -0.098 0.000 1.152 371 T CB 0.089 68.940 68.868 -0.028 0.000 0.914 371 T HN 0.177 nan 8.240 nan 0.000 0.539 372 S N 4.896 120.559 115.700 -0.061 0.000 2.592 372 S HA 0.462 4.932 4.470 0.001 0.000 0.275 372 S C -2.389 172.194 174.600 -0.028 0.000 1.169 372 S CA -1.179 57.003 58.200 -0.029 0.000 0.958 372 S CB 1.872 65.057 63.200 -0.024 0.000 1.095 372 S HN 0.381 nan 8.310 nan 0.000 0.471 373 P HA -0.367 nan 4.420 nan 0.000 0.218 373 P C 1.767 179.073 177.300 0.011 0.000 1.018 373 P CA 3.283 66.393 63.100 0.016 0.000 1.016 373 P CB -0.325 31.398 31.700 0.038 0.000 0.748 374 A N -1.377 121.452 122.820 0.015 0.000 1.873 374 A HA -0.230 4.091 4.320 0.001 0.000 0.218 374 A C 2.440 180.018 177.584 -0.011 0.000 1.193 374 A CA 2.768 54.815 52.037 0.016 0.000 0.629 374 A CB -1.666 17.345 19.000 0.018 0.000 0.826 374 A HN 0.131 nan 8.150 nan 0.000 0.447 375 V N -0.020 119.876 119.914 -0.031 0.000 2.358 375 V HA -0.259 3.862 4.120 0.001 0.000 0.246 375 V C 2.546 178.593 176.094 -0.077 0.000 1.047 375 V CA 2.306 64.576 62.300 -0.049 0.000 1.035 375 V CB -0.757 31.032 31.823 -0.057 0.000 0.658 375 V HN 0.811 nan 8.190 nan 0.000 0.452 376 E N 0.509 120.651 120.200 -0.096 0.000 2.070 376 E HA -0.279 4.072 4.350 0.001 0.000 0.197 376 E C 2.211 178.744 176.600 -0.113 0.000 1.004 376 E CA 1.691 58.015 56.400 -0.127 0.000 0.805 376 E CB -0.281 29.359 29.700 -0.100 0.000 0.744 376 E HN 0.551 nan 8.360 nan 0.000 0.451 377 A N 0.925 123.706 122.820 -0.065 0.000 1.883 377 A HA -0.180 4.141 4.320 0.001 0.000 0.217 377 A C 2.147 179.634 177.584 -0.160 0.000 1.186 377 A CA 1.317 53.303 52.037 -0.085 0.000 0.624 377 A CB -0.730 18.282 19.000 0.020 0.000 0.822 377 A HN 0.376 nan 8.150 nan 0.000 0.444 378 L N 0.219 121.378 121.223 -0.107 0.000 2.127 378 L HA -0.184 4.157 4.340 0.001 0.000 0.211 378 L C 2.289 179.100 176.870 -0.099 0.000 1.089 378 L CA 2.056 56.834 54.840 -0.103 0.000 0.757 378 L CB -0.922 41.104 42.059 -0.054 0.000 0.899 378 L HN 0.530 nan 8.230 nan 0.000 0.434 379 E N -1.265 118.876 120.200 -0.099 0.000 2.072 379 E HA -0.188 4.162 4.350 0.001 0.000 0.190 379 E C 1.759 178.339 176.600 -0.033 0.000 0.982 379 E CA 0.870 57.225 56.400 -0.074 0.000 0.803 379 E CB -0.192 29.371 29.700 -0.230 0.000 0.755 379 E HN 0.481 nan 8.360 nan 0.000 0.453 380 N N 0.888 119.531 118.700 -0.094 0.000 2.512 380 N HA -0.063 4.678 4.740 0.001 0.000 0.183 380 N C 0.065 175.469 175.510 -0.177 0.000 1.073 380 N CA 0.095 53.095 53.050 -0.084 0.000 0.911 380 N CB 0.189 38.622 38.487 -0.089 0.000 0.964 380 N HN 0.074 nan 8.380 nan 0.000 0.447 381 L N 1.749 122.821 121.223 -0.251 0.000 2.410 381 L HA 0.029 4.369 4.340 0.001 0.000 0.273 381 L C -0.056 176.688 176.870 -0.210 0.000 1.144 381 L CA -0.218 54.415 54.840 -0.345 0.000 0.863 381 L CB 0.592 42.385 42.059 -0.445 0.000 1.140 381 L HN -0.033 nan 8.230 nan 0.000 0.463 382 D N 6.183 126.466 120.400 -0.196 0.000 2.479 382 D HA 0.179 4.819 4.640 0.001 0.000 0.218 382 D C -1.480 174.748 176.300 -0.119 0.000 1.131 382 D CA -2.069 51.854 54.000 -0.128 0.000 0.916 382 D CB 1.151 41.889 40.800 -0.103 0.000 1.022 382 D HN 0.204 nan 8.370 nan 0.000 0.515 383 P HA -0.037 nan 4.420 nan 0.000 0.229 383 P C 0.485 177.754 177.300 -0.052 0.000 1.160 383 P CA 0.370 63.423 63.100 -0.078 0.000 0.777 383 P CB 0.532 32.193 31.700 -0.064 0.000 0.814 384 D N 0.257 120.626 120.400 -0.051 0.000 2.309 384 D HA -0.072 4.569 4.640 0.001 0.000 0.212 384 D C 1.405 177.683 176.300 -0.036 0.000 0.968 384 D CA 1.301 55.278 54.000 -0.040 0.000 0.882 384 D CB -0.144 40.632 40.800 -0.041 0.000 0.918 384 D HN 0.331 nan 8.370 nan 0.000 0.503 385 S N -0.724 114.950 115.700 -0.042 0.000 2.663 385 S HA 0.233 4.704 4.470 0.001 0.000 0.243 385 S C 0.477 175.070 174.600 -0.012 0.000 1.009 385 S CA -0.544 57.638 58.200 -0.029 0.000 0.988 385 S CB 0.093 63.271 63.200 -0.037 0.000 0.896 385 S HN 0.003 nan 8.310 nan 0.000 0.502 386 L N 3.225 124.440 121.223 -0.013 0.000 2.292 386 L HA 0.456 4.797 4.340 0.001 0.000 0.284 386 L C 0.726 177.609 176.870 0.022 0.000 1.065 386 L CA -0.544 54.306 54.840 0.017 0.000 0.806 386 L CB 1.542 43.608 42.059 0.012 0.000 1.175 386 L HN 0.300 nan 8.230 nan 0.000 0.431 387 T N -0.428 114.148 114.554 0.036 0.000 2.904 387 T HA 0.239 4.589 4.350 0.001 0.000 0.290 387 T C -1.840 172.882 174.700 0.037 0.000 1.018 387 T CA -1.734 60.383 62.100 0.028 0.000 1.075 387 T CB 1.347 70.231 68.868 0.026 0.000 0.986 387 T HN 0.325 nan 8.240 nan 0.000 0.523 388 P HA -0.203 nan 4.420 nan 0.000 0.218 388 P C 1.573 178.899 177.300 0.043 0.000 1.152 388 P CA 1.337 64.455 63.100 0.029 0.000 0.857 388 P CB 0.037 31.749 31.700 0.019 0.000 0.787 389 R N -0.258 120.265 120.500 0.040 0.000 2.148 389 R HA -0.085 4.255 4.340 0.001 0.000 0.223 389 R C 2.063 178.400 176.300 0.061 0.000 1.088 389 R CA 1.290 57.415 56.100 0.043 0.000 0.985 389 R CB -0.452 29.864 30.300 0.025 0.000 0.880 389 R HN 0.226 nan 8.270 nan 0.000 0.451 390 Q N -0.094 119.754 119.800 0.079 0.000 2.137 390 Q HA 0.007 4.347 4.340 0.001 0.000 0.198 390 Q C 2.191 178.328 176.000 0.229 0.000 0.960 390 Q CA 1.234 57.117 55.803 0.135 0.000 0.847 390 Q CB 0.019 28.845 28.738 0.148 0.000 0.915 390 Q HN 0.464 nan 8.270 nan 0.000 0.448 391 A N 1.038 123.958 122.820 0.167 0.000 1.933 391 A HA -0.168 4.153 4.320 0.001 0.000 0.218 391 A C 2.044 179.718 177.584 0.150 0.000 1.175 391 A CA 1.018 53.154 52.037 0.164 0.000 0.628 391 A CB -0.510 18.537 19.000 0.078 0.000 0.814 391 A HN 0.307 nan 8.150 nan 0.000 0.444 392 L N -0.123 121.162 121.223 0.103 0.000 2.027 392 L HA -0.121 4.220 4.340 0.001 0.000 0.206 392 L C 2.308 179.273 176.870 0.158 0.000 1.074 392 L CA 2.669 57.561 54.840 0.087 0.000 0.745 392 L CB -0.648 41.461 42.059 0.083 0.000 0.898 392 L HN 0.485 nan 8.230 nan 0.000 0.433 393 E N -0.809 119.471 120.200 0.133 0.000 2.058 393 E HA -0.291 4.059 4.350 0.001 0.000 0.194 393 E C 2.045 178.639 176.600 -0.010 0.000 0.997 393 E CA 2.014 58.447 56.400 0.056 0.000 0.801 393 E CB -0.743 28.899 29.700 -0.097 0.000 0.746 393 E HN 0.523 nan 8.360 nan 0.000 0.450 394 W N 0.109 121.433 121.300 0.039 0.000 2.325 394 W HA -0.184 4.476 4.660 0.001 0.000 0.299 394 W C 2.020 178.542 176.519 0.005 0.000 1.215 394 W CA 0.493 57.845 57.345 0.012 0.000 1.244 394 W CB -0.150 29.303 29.460 -0.012 0.000 1.140 394 W HN 0.169 nan 8.180 nan 0.000 0.523 395 I N -1.062 119.616 120.570 0.180 0.000 2.202 395 I HA -0.289 3.881 4.170 0.001 0.000 0.242 395 I C 1.875 177.981 176.117 -0.019 0.000 1.091 395 I CA 1.485 62.808 61.300 0.037 0.000 1.368 395 I CB -1.685 36.264 38.000 -0.084 0.000 1.058 395 I HN 0.078 nan 8.210 nan 0.000 0.410 396 Y N 0.857 121.166 120.300 0.015 0.000 2.070 396 Y HA -0.264 4.287 4.550 0.001 0.000 0.280 396 Y C 2.890 178.772 175.900 -0.031 0.000 1.148 396 Y CA 1.769 59.858 58.100 -0.019 0.000 1.125 396 Y CB -0.533 37.896 38.460 -0.051 0.000 0.975 396 Y HN 0.040 nan 8.280 nan 0.000 0.492 397 R N 0.421 120.984 120.500 0.105 0.000 2.200 397 R HA -0.176 4.164 4.340 0.001 0.000 0.234 397 R C 2.090 178.424 176.300 0.057 0.000 1.127 397 R CA 1.347 57.423 56.100 -0.039 0.000 0.989 397 R CB -0.288 29.802 30.300 -0.350 0.000 0.869 397 R HN 0.490 nan 8.270 nan 0.000 0.459 398 L N -0.716 120.588 121.223 0.135 0.000 2.425 398 L HA 0.104 4.444 4.340 0.001 0.000 0.215 398 L C 1.880 178.800 176.870 0.083 0.000 1.065 398 L CA 0.678 55.607 54.840 0.148 0.000 0.842 398 L CB -0.087 42.090 42.059 0.198 0.000 1.033 398 L HN -0.084 nan 8.230 nan 0.000 0.474 399 K N 0.658 121.098 120.400 0.066 0.000 2.152 399 K HA -0.162 4.159 4.320 0.001 0.000 0.206 399 K C 2.000 178.632 176.600 0.052 0.000 1.048 399 K CA 1.760 58.075 56.287 0.046 0.000 0.933 399 K CB -0.069 32.454 32.500 0.038 0.000 0.721 399 K HN 0.512 nan 8.250 nan 0.000 0.447 400 S N -0.755 114.981 115.700 0.060 0.000 2.575 400 S HA 0.105 4.575 4.470 0.001 0.000 0.215 400 S C 1.437 176.057 174.600 0.032 0.000 0.966 400 S CA -0.176 58.049 58.200 0.041 0.000 0.911 400 S CB 0.038 63.256 63.200 0.031 0.000 0.780 400 S HN 0.292 nan 8.310 nan 0.000 0.514 401 L N 0.539 121.789 121.223 0.044 0.000 2.513 401 L HA 0.478 4.818 4.340 0.001 0.000 0.222 401 L C 0.545 177.437 176.870 0.036 0.000 1.096 401 L CA 0.164 55.031 54.840 0.045 0.000 0.857 401 L CB 1.112 43.214 42.059 0.072 0.000 1.026 401 L HN 0.400 nan 8.230 nan 0.000 0.469 402 V N 0.000 119.932 119.914 0.030 0.000 2.409 402 V HA 0.000 4.121 4.120 0.001 0.000 0.244 402 V CA 0.000 62.318 62.300 0.029 0.000 1.235 402 V CB 0.000 31.837 31.823 0.024 0.000 1.184 402 V HN 0.000 nan 8.190 nan 0.000 0.556