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 9gac_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNKPIVLSTW NFGLHANVEA WKVLSKGGKA LDAVEKGVRL VEDDPTERSV DATA SEQUENCE GYGGRPDRDG RVTLDACIMD ENYNIGSVAC MEHIKNPISV ARAVMEKTPH DATA SEQUENCE VMLVGDGALE FALSQGFKKE NLLTAESEKE WKEWLXXXXX XXXXXXXXHD DATA SEQUENCE CIGMIALDAQ GNLSGACTTS GMAYKMHGRV GDSPIIGAGL FVDNEIGAAT DATA SEQUENCE ATGHGEEVIR TVGTHLVVEL MNQGRTPQQA CKEAVERIVK IVNRRGKNLK DATA SEQUENCE DIQVGFIALN KKGEYGAYCI QDGFNFAVHD QKGNRLETPG FAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.734 174.700 0.057 0.000 1.109 2 T CA 0.000 62.126 62.100 0.043 0.000 1.349 2 T CB 0.000 68.888 68.868 0.033 0.000 0.612 3 N N 3.523 122.269 118.700 0.076 0.000 2.448 3 N HA 0.351 5.091 4.740 -0.001 0.000 0.250 3 N C -0.477 175.098 175.510 0.108 0.000 1.136 3 N CA -0.291 52.819 53.050 0.101 0.000 0.953 3 N CB 0.002 38.566 38.487 0.127 0.000 1.251 3 N HN 0.675 nan 8.380 nan 0.000 0.502 4 K N 2.245 122.704 120.400 0.098 0.000 2.502 4 K HA 0.614 4.933 4.320 -0.001 0.000 0.257 4 K C -3.022 173.630 176.600 0.086 0.000 0.938 4 K CA -1.664 54.676 56.287 0.088 0.000 0.819 4 K CB 1.802 34.328 32.500 0.044 0.000 1.333 4 K HN 0.120 nan 8.250 nan 0.000 0.434 5 P HA 0.271 nan 4.420 nan 0.000 0.272 5 P C -0.714 176.761 177.300 0.292 0.000 1.240 5 P CA -0.413 62.731 63.100 0.075 0.000 0.791 5 P CB 0.942 32.548 31.700 -0.156 0.000 0.978 6 I N -0.471 120.255 120.570 0.260 0.000 2.787 6 I HA 0.323 4.492 4.170 -0.001 0.000 0.294 6 I C -1.701 174.531 176.117 0.191 0.000 1.365 6 I CA -0.958 60.501 61.300 0.266 0.000 1.029 6 I CB 2.209 40.302 38.000 0.156 0.000 1.313 6 I HN 0.032 nan 8.210 nan 0.000 0.431 7 V N 6.767 126.785 119.914 0.173 0.000 2.656 7 V HA 0.611 4.730 4.120 -0.001 0.000 0.307 7 V C -0.491 175.639 176.094 0.061 0.000 1.051 7 V CA -0.656 61.720 62.300 0.127 0.000 0.893 7 V CB 1.597 33.513 31.823 0.154 0.000 0.999 7 V HN 0.507 nan 8.190 nan 0.000 0.426 8 L N 3.510 124.767 121.223 0.057 0.000 2.381 8 L HA 0.917 5.257 4.340 -0.001 0.000 0.268 8 L C -0.130 176.801 176.870 0.102 0.000 0.997 8 L CA -0.372 54.511 54.840 0.072 0.000 0.818 8 L CB 2.297 44.394 42.059 0.064 0.000 1.310 8 L HN 0.907 nan 8.230 nan 0.000 0.416 9 S N -0.807 114.976 115.700 0.138 0.000 2.607 9 S HA 0.620 5.089 4.470 -0.001 0.000 0.273 9 S C -0.445 174.269 174.600 0.190 0.000 1.148 9 S CA -0.747 57.539 58.200 0.144 0.000 0.833 9 S CB 1.881 65.146 63.200 0.109 0.000 1.130 9 S HN 0.664 nan 8.310 nan 0.000 0.470 10 T N -0.660 114.033 114.554 0.233 0.000 2.907 10 T HA 0.527 4.876 4.350 -0.001 0.000 0.298 10 T C -0.217 174.638 174.700 0.258 0.000 1.017 10 T CA -0.185 62.047 62.100 0.220 0.000 1.118 10 T CB -0.758 68.289 68.868 0.298 0.000 0.948 10 T HN 1.013 nan 8.240 nan 0.000 0.531 11 W N 1.174 122.391 121.300 -0.138 0.000 3.081 11 W HA -0.266 4.393 4.660 -0.001 0.000 0.320 11 W C 1.093 177.467 176.519 -0.241 0.000 0.098 11 W CA 0.432 57.521 57.345 -0.426 0.000 0.459 11 W CB -1.185 27.698 29.460 -0.962 0.000 2.853 11 W HN 0.752 nan 8.180 nan 0.000 0.416 12 N N 0.328 119.062 118.700 0.057 0.000 2.120 12 N HA -0.149 4.591 4.740 -0.001 0.000 0.188 12 N C 1.182 176.722 175.510 0.049 0.000 1.024 12 N CA 2.248 55.341 53.050 0.072 0.000 0.852 12 N CB -0.578 37.982 38.487 0.123 0.000 1.003 12 N HN 0.392 nan 8.380 nan 0.000 0.424 13 F N -0.174 119.816 119.950 0.067 0.000 2.641 13 F HA 0.348 4.875 4.527 -0.001 0.000 0.298 13 F C 1.922 177.564 175.800 -0.264 0.000 1.146 13 F CA -0.174 57.673 58.000 -0.256 0.000 1.464 13 F CB -1.588 37.459 39.000 0.079 0.000 1.101 13 F HN -0.067 nan 8.300 nan 0.000 0.585 14 G N 1.176 110.170 108.800 0.324 0.000 2.471 14 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.219 14 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.219 14 G C 1.748 176.643 174.900 -0.008 0.000 1.125 14 G CA 0.588 45.767 45.100 0.131 0.000 0.775 14 G HN 0.461 nan 8.290 nan 0.000 0.548 15 L N 0.264 121.415 121.223 -0.119 0.000 2.017 15 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 15 L C 2.892 179.795 176.870 0.055 0.000 1.073 15 L CA 1.169 55.971 54.840 -0.063 0.000 0.745 15 L CB -0.450 41.584 42.059 -0.042 0.000 0.894 15 L HN 0.270 nan 8.230 nan 0.000 0.432 16 H N -0.396 118.729 119.070 0.091 0.000 2.357 16 H HA -0.023 4.532 4.556 -0.001 0.000 0.301 16 H C 2.289 177.663 175.328 0.078 0.000 1.082 16 H CA 1.216 57.313 56.048 0.081 0.000 1.342 16 H CB -0.763 29.052 29.762 0.088 0.000 1.389 16 H HN 0.353 nan 8.280 nan 0.000 0.511 17 A N 1.803 124.702 122.820 0.131 0.000 1.902 17 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 17 A C 2.234 179.877 177.584 0.100 0.000 1.181 17 A CA 1.580 53.661 52.037 0.074 0.000 0.623 17 A CB -0.407 18.583 19.000 -0.016 0.000 0.818 17 A HN 0.317 nan 8.150 nan 0.000 0.443 18 N N 0.140 118.906 118.700 0.111 0.000 2.223 18 N HA -0.116 4.624 4.740 -0.001 0.000 0.185 18 N C 1.576 177.227 175.510 0.234 0.000 1.016 18 N CA 1.419 54.565 53.050 0.160 0.000 0.863 18 N CB -0.521 38.059 38.487 0.156 0.000 0.983 18 N HN 0.263 nan 8.380 nan 0.000 0.429 19 V N 1.652 121.701 119.914 0.224 0.000 2.343 19 V HA -0.171 3.949 4.120 -0.001 0.000 0.247 19 V C 2.072 178.284 176.094 0.197 0.000 1.051 19 V CA 1.459 63.903 62.300 0.241 0.000 1.036 19 V CB -0.337 31.595 31.823 0.182 0.000 0.654 19 V HN 0.269 nan 8.190 nan 0.000 0.451 20 E N 0.596 120.883 120.200 0.145 0.000 2.077 20 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 20 E C 2.345 179.003 176.600 0.098 0.000 0.989 20 E CA 1.504 57.968 56.400 0.105 0.000 0.800 20 E CB -0.625 29.121 29.700 0.078 0.000 0.746 20 E HN 0.578 nan 8.360 nan 0.000 0.452 21 A N 1.109 123.996 122.820 0.111 0.000 1.969 21 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 21 A C 1.978 179.621 177.584 0.099 0.000 1.169 21 A CA 0.841 52.932 52.037 0.090 0.000 0.635 21 A CB -1.025 18.036 19.000 0.102 0.000 0.810 21 A HN 0.444 nan 8.150 nan 0.000 0.445 22 W N 0.883 122.122 121.300 -0.102 0.000 2.465 22 W HA -0.094 4.565 4.660 -0.001 0.000 0.268 22 W C 1.580 178.033 176.519 -0.110 0.000 1.242 22 W CA 1.370 58.592 57.345 -0.205 0.000 1.248 22 W CB 0.011 29.205 29.460 -0.443 0.000 1.118 22 W HN 0.361 nan 8.180 nan 0.000 0.587 23 K N -0.294 120.137 120.400 0.051 0.000 2.147 23 K HA -0.170 4.149 4.320 -0.001 0.000 0.205 23 K C 1.707 178.247 176.600 -0.101 0.000 1.049 23 K CA 1.460 57.736 56.287 -0.018 0.000 0.936 23 K CB -0.318 32.199 32.500 0.028 0.000 0.722 23 K HN 0.027 nan 8.250 nan 0.000 0.446 24 V N 1.262 121.114 119.914 -0.103 0.000 2.379 24 V HA -0.151 3.969 4.120 -0.001 0.000 0.243 24 V C 2.094 178.057 176.094 -0.219 0.000 1.035 24 V CA 1.276 63.502 62.300 -0.123 0.000 1.035 24 V CB -0.283 31.495 31.823 -0.076 0.000 0.673 24 V HN 0.225 nan 8.190 nan 0.000 0.457 25 L N 0.983 122.021 121.223 -0.308 0.000 2.093 25 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 25 L C 2.567 179.032 176.870 -0.675 0.000 1.085 25 L CA 1.796 56.366 54.840 -0.449 0.000 0.755 25 L CB -0.683 41.089 42.059 -0.477 0.000 0.904 25 L HN 0.524 nan 8.230 nan 0.000 0.435 26 S N -0.907 114.219 115.700 -0.955 0.000 2.555 26 S HA -0.088 4.381 4.470 -0.001 0.000 0.230 26 S C 1.453 175.820 174.600 -0.389 0.000 0.978 26 S CA 0.505 58.202 58.200 -0.838 0.000 0.934 26 S CB -0.217 62.475 63.200 -0.847 0.000 0.766 26 S HN 0.393 nan 8.310 nan 0.000 0.533 27 K N 0.686 120.910 120.400 -0.293 0.000 2.440 27 K HA 0.359 4.679 4.320 -0.001 0.000 0.206 27 K C 0.916 177.427 176.600 -0.148 0.000 1.025 27 K CA 0.225 56.408 56.287 -0.173 0.000 1.135 27 K CB 0.309 32.731 32.500 -0.129 0.000 0.856 27 K HN 0.414 nan 8.250 nan 0.000 0.502 28 G N 1.224 109.913 108.800 -0.186 0.000 2.160 28 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.251 28 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.251 28 G C 0.406 175.236 174.900 -0.117 0.000 1.008 28 G CA -0.053 44.963 45.100 -0.141 0.000 0.724 28 G HN 0.488 nan 8.290 nan 0.000 0.514 29 G N -0.684 108.040 108.800 -0.128 0.000 2.588 29 G HA2 0.559 4.518 3.960 -0.001 0.000 0.281 29 G HA3 0.559 4.518 3.960 -0.001 0.000 0.281 29 G C 0.232 175.080 174.900 -0.087 0.000 1.236 29 G CA -0.499 44.545 45.100 -0.094 0.000 0.969 29 G HN 0.504 nan 8.290 nan 0.000 0.504 30 K N -0.002 120.359 120.400 -0.064 0.000 2.270 30 K HA 0.391 4.711 4.320 -0.001 0.000 0.276 30 K C 1.299 177.868 176.600 -0.052 0.000 1.023 30 K CA 0.167 56.422 56.287 -0.054 0.000 0.955 30 K CB 1.477 33.953 32.500 -0.041 0.000 0.975 30 K HN 0.390 nan 8.250 nan 0.000 0.471 31 A N 3.006 125.797 122.820 -0.048 0.000 1.940 31 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 31 A C 1.947 179.515 177.584 -0.026 0.000 1.176 31 A CA 1.443 53.458 52.037 -0.037 0.000 0.631 31 A CB -0.483 18.496 19.000 -0.035 0.000 0.814 31 A HN 0.734 nan 8.150 nan 0.000 0.446 32 L N 0.191 121.396 121.223 -0.029 0.000 2.012 32 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 32 L C 1.756 178.622 176.870 -0.008 0.000 1.073 32 L CA 2.585 57.414 54.840 -0.019 0.000 0.748 32 L CB -0.602 41.445 42.059 -0.021 0.000 0.891 32 L HN 0.393 nan 8.230 nan 0.000 0.431 33 D N -0.481 119.911 120.400 -0.013 0.000 2.117 33 D HA -0.117 4.523 4.640 -0.001 0.000 0.198 33 D C 2.147 178.444 176.300 -0.006 0.000 0.982 33 D CA 1.393 55.388 54.000 -0.008 0.000 0.828 33 D CB -0.077 40.713 40.800 -0.017 0.000 0.967 33 D HN 0.499 nan 8.370 nan 0.000 0.464 34 A N 1.232 124.043 122.820 -0.014 0.000 1.877 34 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 34 A C 2.543 180.136 177.584 0.015 0.000 1.186 34 A CA 2.223 54.257 52.037 -0.005 0.000 0.620 34 A CB -0.898 18.093 19.000 -0.015 0.000 0.822 34 A HN 0.233 nan 8.150 nan 0.000 0.443 35 V N -1.988 117.934 119.914 0.013 0.000 2.427 35 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 35 V C 2.152 178.258 176.094 0.020 0.000 1.051 35 V CA 2.326 64.638 62.300 0.021 0.000 1.048 35 V CB -0.934 30.899 31.823 0.017 0.000 0.666 35 V HN 0.658 nan 8.190 nan 0.000 0.456 36 E N 0.901 121.112 120.200 0.019 0.000 2.047 36 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 36 E C 2.263 178.879 176.600 0.027 0.000 0.987 36 E CA 1.480 57.895 56.400 0.026 0.000 0.799 36 E CB -0.074 29.645 29.700 0.032 0.000 0.752 36 E HN 0.663 nan 8.360 nan 0.000 0.449 37 K N -0.111 120.304 120.400 0.024 0.000 2.057 37 K HA -0.110 4.210 4.320 -0.001 0.000 0.207 37 K C 2.235 178.853 176.600 0.029 0.000 1.049 37 K CA 1.146 57.448 56.287 0.026 0.000 0.931 37 K CB -0.423 32.091 32.500 0.024 0.000 0.714 37 K HN 0.206 nan 8.250 nan 0.000 0.440 38 G N 1.816 110.634 108.800 0.030 0.000 2.433 38 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 38 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 38 G C 1.697 176.599 174.900 0.004 0.000 1.186 38 G CA 1.367 46.486 45.100 0.031 0.000 0.779 38 G HN 0.280 nan 8.290 nan 0.000 0.543 39 V N -1.494 118.416 119.914 -0.006 0.000 2.788 39 V HA 0.159 4.278 4.120 -0.001 0.000 0.251 39 V C 2.458 178.535 176.094 -0.028 0.000 1.068 39 V CA 1.390 63.666 62.300 -0.040 0.000 1.090 39 V CB -0.478 31.329 31.823 -0.026 0.000 0.710 39 V HN 0.277 nan 8.190 nan 0.000 0.467 40 R N -0.074 120.429 120.500 0.004 0.000 2.127 40 R HA -0.096 4.243 4.340 -0.001 0.000 0.238 40 R C 2.254 178.567 176.300 0.022 0.000 1.134 40 R CA 1.815 57.928 56.100 0.021 0.000 0.975 40 R CB -0.642 29.680 30.300 0.036 0.000 0.865 40 R HN 0.567 nan 8.270 nan 0.000 0.447 41 L N 0.532 121.765 121.223 0.017 0.000 2.079 41 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 41 L C 1.968 178.852 176.870 0.023 0.000 1.081 41 L CA 1.610 56.468 54.840 0.029 0.000 0.752 41 L CB -0.084 42.000 42.059 0.041 0.000 0.896 41 L HN -0.092 nan 8.230 nan 0.000 0.433 42 V N -0.743 119.151 119.914 -0.032 0.000 2.535 42 V HA -0.150 3.970 4.120 -0.001 0.000 0.246 42 V C 2.367 178.457 176.094 -0.007 0.000 1.045 42 V CA 1.510 63.769 62.300 -0.069 0.000 1.058 42 V CB -0.485 31.152 31.823 -0.309 0.000 0.689 42 V HN 0.448 nan 8.190 nan 0.000 0.461 43 E N 0.282 120.483 120.200 0.002 0.000 2.118 43 E HA -0.264 4.086 4.350 -0.001 0.000 0.195 43 E C 1.815 178.476 176.600 0.102 0.000 0.992 43 E CA 1.573 58.000 56.400 0.045 0.000 0.804 43 E CB -0.164 29.559 29.700 0.038 0.000 0.741 43 E HN 0.575 nan 8.360 nan 0.000 0.458 44 D N 0.769 121.225 120.400 0.093 0.000 2.219 44 D HA -0.090 4.550 4.640 -0.001 0.000 0.205 44 D C 0.449 176.872 176.300 0.205 0.000 0.970 44 D CA 0.748 54.826 54.000 0.130 0.000 0.851 44 D CB -0.218 40.632 40.800 0.083 0.000 0.943 44 D HN 0.032 nan 8.370 nan 0.000 0.488 45 D N 0.401 120.885 120.400 0.140 0.000 2.339 45 D HA 0.028 4.668 4.640 -0.001 0.000 0.256 45 D C -1.584 174.737 176.300 0.036 0.000 1.214 45 D CA -1.868 52.198 54.000 0.110 0.000 0.877 45 D CB 1.775 42.623 40.800 0.081 0.000 1.111 45 D HN 0.004 nan 8.370 nan 0.000 0.478 46 P HA -0.080 nan 4.420 nan 0.000 0.229 46 P C 1.098 178.268 177.300 -0.217 0.000 1.160 46 P CA 0.796 63.649 63.100 -0.411 0.000 0.777 46 P CB 0.034 31.312 31.700 -0.703 0.000 0.814 47 T N -3.743 110.752 114.554 -0.099 0.000 3.085 47 T HA 0.007 4.357 4.350 -0.001 0.000 0.263 47 T C 0.756 175.427 174.700 -0.049 0.000 1.127 47 T CA 0.338 62.396 62.100 -0.070 0.000 1.103 47 T CB -0.585 68.260 68.868 -0.038 0.000 0.921 47 T HN -0.146 nan 8.240 nan 0.000 0.510 48 E N 1.573 121.767 120.200 -0.011 0.000 2.052 48 E HA 0.280 4.629 4.350 -0.001 0.000 0.283 48 E C 0.777 177.376 176.600 -0.002 0.000 1.071 48 E CA -0.494 55.934 56.400 0.047 0.000 0.851 48 E CB 0.495 30.280 29.700 0.142 0.000 1.066 48 E HN 0.165 nan 8.360 nan 0.000 0.396 49 R N 1.890 122.366 120.500 -0.041 0.000 2.317 49 R HA 0.075 4.415 4.340 -0.001 0.000 0.208 49 R C 0.868 177.127 176.300 -0.069 0.000 0.914 49 R CA 0.336 56.391 56.100 -0.075 0.000 1.060 49 R CB 0.097 30.336 30.300 -0.101 0.000 1.015 49 R HN 0.355 nan 8.270 nan 0.000 0.498 50 S N -0.741 114.951 115.700 -0.013 0.000 2.470 50 S HA 0.145 4.615 4.470 -0.001 0.000 0.222 50 S C 0.878 175.502 174.600 0.040 0.000 1.024 50 S CA -0.196 58.014 58.200 0.017 0.000 0.931 50 S CB 0.525 63.795 63.200 0.116 0.000 0.791 50 S HN -0.064 nan 8.310 nan 0.000 0.513 51 V N 0.906 120.849 119.914 0.049 0.000 2.777 51 V HA 0.673 4.793 4.120 -0.001 0.000 0.306 51 V C 0.967 177.083 176.094 0.035 0.000 1.112 51 V CA -0.466 61.860 62.300 0.044 0.000 0.917 51 V CB 0.851 32.702 31.823 0.046 0.000 1.018 51 V HN 0.509 nan 8.190 nan 0.000 0.426 52 G N 3.095 111.915 108.800 0.034 0.000 2.685 52 G HA2 -0.424 3.536 3.960 -0.001 0.000 0.329 52 G HA3 -0.424 3.536 3.960 -0.001 0.000 0.329 52 G C 0.728 175.697 174.900 0.115 0.000 1.271 52 G CA 1.652 46.791 45.100 0.064 0.000 1.003 52 G HN 1.129 nan 8.290 nan 0.000 0.549 53 Y N 2.547 122.847 120.300 -0.000 0.000 2.070 53 Y HA 0.020 4.570 4.550 -0.001 0.000 0.280 53 Y C 2.781 178.682 175.900 0.001 0.000 1.148 53 Y CA 2.522 60.625 58.100 0.005 0.000 1.125 53 Y CB -0.984 37.484 38.460 0.014 0.000 0.975 53 Y HN 0.654 nan 8.280 nan 0.000 0.492 54 G N 0.207 108.864 108.800 -0.238 0.000 3.496 54 G HA2 0.301 4.260 3.960 -0.001 0.000 0.273 54 G HA3 0.301 4.260 3.960 -0.001 0.000 0.273 54 G C 0.499 175.316 174.900 -0.138 0.000 1.279 54 G CA 0.118 45.032 45.100 -0.311 0.000 1.041 54 G HN 0.644 nan 8.290 nan 0.000 0.539 55 G N 0.271 109.027 108.800 -0.074 0.000 2.398 55 G HA2 0.343 4.303 3.960 -0.001 0.000 0.246 55 G HA3 0.343 4.303 3.960 -0.001 0.000 0.246 55 G C 0.221 175.058 174.900 -0.105 0.000 1.289 55 G CA -0.686 44.369 45.100 -0.075 0.000 0.869 55 G HN 0.378 nan 8.290 nan 0.000 0.543 56 R N 3.075 123.484 120.500 -0.151 0.000 2.537 56 R HA 0.145 4.484 4.340 -0.001 0.000 0.280 56 R C -1.881 174.279 176.300 -0.233 0.000 1.058 56 R CA -0.921 55.056 56.100 -0.204 0.000 1.057 56 R CB 0.771 30.864 30.300 -0.346 0.000 0.973 56 R HN 0.449 nan 8.270 nan 0.000 0.438 57 P HA 0.003 nan 4.420 nan 0.000 0.276 57 P C -0.901 176.275 177.300 -0.207 0.000 1.261 57 P CA -0.469 62.502 63.100 -0.215 0.000 0.800 57 P CB 0.531 32.044 31.700 -0.312 0.000 1.066 58 D N -0.114 120.194 120.400 -0.153 0.000 2.346 58 D HA -0.048 4.591 4.640 -0.001 0.000 0.249 58 D C 1.427 177.742 176.300 0.025 0.000 1.308 58 D CA -0.278 53.688 54.000 -0.057 0.000 0.987 58 D CB 0.166 40.972 40.800 0.011 0.000 1.114 58 D HN 0.420 nan 8.370 nan 0.000 0.529 59 R N -0.741 119.854 120.500 0.158 0.000 2.235 59 R HA -0.072 4.268 4.340 -0.001 0.000 0.213 59 R C -0.157 176.457 176.300 0.524 0.000 1.059 59 R CA 0.910 57.246 56.100 0.394 0.000 0.997 59 R CB -0.325 30.229 30.300 0.423 0.000 0.884 59 R HN 0.335 nan 8.270 nan 0.000 0.462 60 D N 0.623 121.157 120.400 0.223 0.000 2.325 60 D HA 0.113 4.752 4.640 -0.001 0.000 0.225 60 D C 0.691 176.848 176.300 -0.238 0.000 1.096 60 D CA 0.817 54.919 54.000 0.169 0.000 0.844 60 D CB 0.744 41.567 40.800 0.039 0.000 0.925 60 D HN 0.544 nan 8.370 nan 0.000 0.513 61 G N 1.782 110.059 108.800 -0.871 0.000 2.143 61 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.248 61 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.248 61 G C 0.192 174.676 174.900 -0.694 0.000 0.991 61 G CA -0.339 43.764 45.100 -1.661 0.000 0.689 61 G HN 0.182 nan 8.290 nan 0.000 0.522 62 R N 0.128 120.407 120.500 -0.369 0.000 2.265 62 R HA 0.483 4.822 4.340 -0.001 0.000 0.319 62 R C -0.064 176.144 176.300 -0.155 0.000 1.006 62 R CA -0.691 55.294 56.100 -0.191 0.000 0.880 62 R CB 1.811 32.078 30.300 -0.054 0.000 1.077 62 R HN 0.130 nan 8.270 nan 0.000 0.454 63 V N 3.848 123.675 119.914 -0.144 0.000 2.372 63 V HA 0.130 4.249 4.120 -0.001 0.000 0.261 63 V C 0.679 176.706 176.094 -0.111 0.000 1.055 63 V CA -0.140 62.090 62.300 -0.116 0.000 0.930 63 V CB 0.606 32.383 31.823 -0.077 0.000 1.031 63 V HN 0.856 nan 8.190 nan 0.000 0.479 64 T N 4.531 119.026 114.554 -0.098 0.000 2.841 64 T HA 0.794 5.144 4.350 -0.001 0.000 0.283 64 T C -0.806 173.845 174.700 -0.081 0.000 1.000 64 T CA -0.703 61.340 62.100 -0.095 0.000 0.977 64 T CB 1.406 70.217 68.868 -0.095 0.000 0.979 64 T HN 0.281 nan 8.240 nan 0.000 0.446 65 L N 2.263 123.444 121.223 -0.071 0.000 2.333 65 L HA 0.722 5.062 4.340 -0.001 0.000 0.269 65 L C -0.735 176.107 176.870 -0.046 0.000 1.010 65 L CA -1.191 53.618 54.840 -0.052 0.000 0.818 65 L CB 1.844 43.879 42.059 -0.040 0.000 1.306 65 L HN 0.668 nan 8.230 nan 0.000 0.430 66 D N 1.253 121.633 120.400 -0.033 0.000 2.738 66 D HA 0.784 5.424 4.640 -0.001 0.000 0.237 66 D C -0.943 175.351 176.300 -0.009 0.000 1.123 66 D CA -0.250 53.736 54.000 -0.023 0.000 0.856 66 D CB 2.562 43.350 40.800 -0.019 0.000 1.552 66 D HN 0.686 nan 8.370 nan 0.000 0.480 67 A N 0.318 123.135 122.820 -0.006 0.000 2.599 67 A HA 0.705 5.025 4.320 -0.001 0.000 0.294 67 A C -0.822 176.769 177.584 0.011 0.000 1.055 67 A CA -0.766 51.274 52.037 0.005 0.000 0.683 67 A CB 0.910 19.908 19.000 -0.002 0.000 1.278 67 A HN 0.912 nan 8.150 nan 0.000 0.412 68 C N 0.406 119.721 119.300 0.024 0.000 3.236 68 C HA 0.958 5.418 4.460 -0.001 0.000 0.312 68 C C -0.791 174.217 174.990 0.030 0.000 1.374 68 C CA -0.742 58.293 59.018 0.028 0.000 1.455 68 C CB 0.743 28.506 27.740 0.039 0.000 1.834 68 C HN 1.409 nan 8.230 nan 0.000 0.460 69 I N 1.177 121.763 120.570 0.028 0.000 2.894 69 I HA 0.779 4.948 4.170 -0.001 0.000 0.302 69 I C -1.347 174.776 176.117 0.009 0.000 1.188 69 I CA -1.006 60.306 61.300 0.019 0.000 1.014 69 I CB 2.084 40.097 38.000 0.022 0.000 1.242 69 I HN 1.078 nan 8.210 nan 0.000 0.430 70 M N 5.856 125.447 119.600 -0.015 0.000 2.322 70 M HA 0.330 4.810 4.480 -0.001 0.000 0.285 70 M C -2.038 174.215 176.300 -0.079 0.000 1.119 70 M CA -0.444 54.828 55.300 -0.048 0.000 0.953 70 M CB 1.572 34.127 32.600 -0.075 0.000 1.701 70 M HN 0.681 nan 8.290 nan 0.000 0.479 71 D N 3.061 123.405 120.400 -0.093 0.000 2.560 71 D HA 0.212 4.851 4.640 -0.001 0.000 0.277 71 D C 0.521 176.711 176.300 -0.183 0.000 1.194 71 D CA -0.044 53.893 54.000 -0.105 0.000 1.092 71 D CB 0.190 40.948 40.800 -0.069 0.000 1.169 71 D HN 0.658 nan 8.370 nan 0.000 0.607 72 E N -0.728 119.367 120.200 -0.174 0.000 2.482 72 E HA -0.116 4.234 4.350 -0.001 0.000 0.196 72 E C 0.010 176.407 176.600 -0.337 0.000 1.047 72 E CA 0.453 56.718 56.400 -0.226 0.000 0.869 72 E CB -0.509 29.106 29.700 -0.142 0.000 0.836 72 E HN 0.393 nan 8.360 nan 0.000 0.520 73 N N -0.572 117.941 118.700 -0.313 0.000 2.517 73 N HA 0.078 4.818 4.740 -0.001 0.000 0.285 73 N C -1.196 174.231 175.510 -0.138 0.000 1.528 73 N CA -0.456 52.431 53.050 -0.272 0.000 0.892 73 N CB -0.242 38.209 38.487 -0.061 0.000 1.356 73 N HN 0.029 nan 8.380 nan 0.000 0.495 74 Y N -2.499 117.770 120.300 -0.051 0.000 4.490 74 Y HA -0.333 4.217 4.550 -0.000 0.000 0.233 74 Y C -0.442 175.442 175.900 -0.025 0.000 1.101 74 Y CA 0.239 58.311 58.100 -0.046 0.000 2.010 74 Y CB -2.709 35.742 38.460 -0.015 0.000 1.622 74 Y HN 0.272 nan 8.280 nan 0.000 0.675 75 N N 1.278 120.007 118.700 0.049 0.000 2.498 75 N HA 0.742 5.482 4.740 -0.001 0.000 0.287 75 N C -0.226 175.301 175.510 0.027 0.000 1.097 75 N CA -0.232 52.846 53.050 0.047 0.000 0.973 75 N CB 1.351 39.852 38.487 0.024 0.000 1.153 75 N HN 0.371 nan 8.380 nan 0.000 0.472 76 I N -2.785 117.808 120.570 0.039 0.000 2.827 76 I HA 0.860 5.029 4.170 -0.001 0.000 0.298 76 I C -0.464 175.673 176.117 0.034 0.000 1.235 76 I CA -1.124 60.198 61.300 0.036 0.000 1.021 76 I CB 2.393 40.427 38.000 0.057 0.000 1.259 76 I HN 0.502 nan 8.210 nan 0.000 0.427 77 G N 1.412 110.231 108.800 0.032 0.000 2.696 77 G HA2 0.660 4.619 3.960 -0.001 0.000 0.295 77 G HA3 0.660 4.619 3.960 -0.001 0.000 0.295 77 G C -1.863 173.052 174.900 0.024 0.000 1.398 77 G CA -0.673 44.444 45.100 0.028 0.000 0.920 77 G HN 0.802 nan 8.290 nan 0.000 0.492 78 S N -0.673 115.035 115.700 0.013 0.000 2.533 78 S HA 0.710 5.179 4.470 -0.001 0.000 0.271 78 S C -0.831 173.767 174.600 -0.004 0.000 1.143 78 S CA -0.258 57.947 58.200 0.008 0.000 0.891 78 S CB 1.517 64.723 63.200 0.010 0.000 1.105 78 S HN 1.830 nan 8.310 nan 0.000 0.468 79 V N 1.323 121.233 119.914 -0.007 0.000 2.735 79 V HA 1.067 5.187 4.120 -0.001 0.000 0.310 79 V C -0.223 175.858 176.094 -0.022 0.000 1.061 79 V CA -0.543 61.748 62.300 -0.016 0.000 0.913 79 V CB 0.938 32.748 31.823 -0.021 0.000 1.005 79 V HN 1.382 nan 8.190 nan 0.000 0.428 80 A N 2.406 125.209 122.820 -0.029 0.000 2.486 80 A HA 0.713 5.032 4.320 -0.001 0.000 0.300 80 A C 0.137 177.691 177.584 -0.051 0.000 1.048 80 A CA 0.004 52.019 52.037 -0.037 0.000 0.696 80 A CB 1.310 20.289 19.000 -0.034 0.000 1.278 80 A HN 2.531 nan 8.150 nan 0.000 0.405 81 C N 1.619 120.880 119.300 -0.065 0.000 4.300 81 C HA -0.123 4.336 4.460 -0.001 0.000 0.304 81 C C 0.337 175.283 174.990 -0.074 0.000 1.367 81 C CA 1.132 60.096 59.018 -0.089 0.000 2.032 81 C CB -2.645 25.021 27.740 -0.124 0.000 1.285 81 C HN 1.025 nan 8.230 nan 0.000 0.737 82 M N 1.427 120.988 119.600 -0.065 0.000 2.300 82 M HA 0.568 5.048 4.480 -0.001 0.000 0.348 82 M C 0.131 176.375 176.300 -0.093 0.000 1.151 82 M CA 0.047 55.311 55.300 -0.060 0.000 1.046 82 M CB 0.923 33.494 32.600 -0.048 0.000 1.647 82 M HN 0.541 nan 8.290 nan 0.000 0.451 83 E N 1.644 121.767 120.200 -0.128 0.000 2.235 83 E HA 0.325 4.675 4.350 -0.001 0.000 0.265 83 E C -0.553 175.897 176.600 -0.250 0.000 0.940 83 E CA -0.573 55.648 56.400 -0.297 0.000 0.819 83 E CB 0.873 30.255 29.700 -0.530 0.000 1.206 83 E HN 0.908 nan 8.360 nan 0.000 0.409 84 H N -0.394 118.679 119.070 0.004 0.000 3.631 84 H HA -0.170 4.386 4.556 -0.001 0.000 0.202 84 H C -0.379 174.948 175.328 -0.001 0.000 1.029 84 H CA 0.762 56.812 56.048 0.004 0.000 1.208 84 H CB -1.090 28.675 29.762 0.006 0.000 1.124 84 H HN 0.288 nan 8.280 nan 0.000 0.329 85 I N 1.673 122.277 120.570 0.056 0.000 2.411 85 I HA 0.109 4.279 4.170 -0.001 0.000 0.284 85 I C 1.570 177.692 176.117 0.008 0.000 1.012 85 I CA -0.371 60.944 61.300 0.026 0.000 1.119 85 I CB 1.642 39.615 38.000 -0.045 0.000 1.261 85 I HN 0.042 nan 8.210 nan 0.000 0.448 86 K N 5.111 125.526 120.400 0.026 0.000 2.283 86 K HA 0.020 4.340 4.320 -0.001 0.000 0.202 86 K C 0.221 176.843 176.600 0.036 0.000 1.048 86 K CA 1.143 57.449 56.287 0.031 0.000 0.948 86 K CB 0.353 32.850 32.500 -0.005 0.000 0.742 86 K HN 0.486 nan 8.250 nan 0.000 0.458 87 N N 1.850 120.570 118.700 0.034 0.000 2.976 87 N HA 0.105 4.844 4.740 -0.001 0.000 0.255 87 N C -2.295 173.179 175.510 -0.060 0.000 1.312 87 N CA -1.201 51.866 53.050 0.029 0.000 0.897 87 N CB 1.640 40.194 38.487 0.111 0.000 1.184 87 N HN 0.178 nan 8.380 nan 0.000 0.497 88 P HA -0.119 nan 4.420 nan 0.000 0.220 88 P C 1.601 178.857 177.300 -0.074 0.000 1.148 88 P CA 0.447 63.488 63.100 -0.099 0.000 0.803 88 P CB 0.699 32.364 31.700 -0.058 0.000 0.782 89 I N 0.362 120.916 120.570 -0.027 0.000 2.361 89 I HA -0.188 3.982 4.170 -0.001 0.000 0.251 89 I C 2.050 178.175 176.117 0.013 0.000 1.133 89 I CA 1.592 62.892 61.300 -0.001 0.000 1.413 89 I CB -0.667 37.342 38.000 0.016 0.000 1.073 89 I HN -0.159 nan 8.210 nan 0.000 0.424 90 S N -0.693 115.020 115.700 0.021 0.000 2.395 90 S HA -0.055 4.415 4.470 -0.001 0.000 0.225 90 S C 2.010 176.613 174.600 0.006 0.000 1.027 90 S CA 1.206 59.473 58.200 0.112 0.000 0.965 90 S CB -0.250 63.133 63.200 0.304 0.000 0.812 90 S HN 0.346 nan 8.310 nan 0.000 0.482 91 V N 2.255 121.952 119.914 -0.362 0.000 2.427 91 V HA -0.121 3.999 4.120 -0.001 0.000 0.248 91 V C 2.664 178.756 176.094 -0.003 0.000 1.051 91 V CA 1.490 63.551 62.300 -0.397 0.000 1.048 91 V CB -1.310 30.205 31.823 -0.513 0.000 0.666 91 V HN 0.512 nan 8.190 nan 0.000 0.456 92 A N 0.381 123.194 122.820 -0.011 0.000 1.908 92 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 92 A C 2.433 180.061 177.584 0.073 0.000 1.181 92 A CA 2.159 54.218 52.037 0.037 0.000 0.627 92 A CB -0.582 18.427 19.000 0.015 0.000 0.818 92 A HN 0.490 nan 8.150 nan 0.000 0.445 93 R N -0.473 120.076 120.500 0.082 0.000 2.096 93 R HA -0.086 4.254 4.340 -0.001 0.000 0.235 93 R C 2.256 178.645 176.300 0.149 0.000 1.127 93 R CA 1.382 57.541 56.100 0.098 0.000 0.968 93 R CB -0.376 29.981 30.300 0.095 0.000 0.861 93 R HN 0.448 nan 8.270 nan 0.000 0.440 94 A N 0.152 123.109 122.820 0.227 0.000 1.930 94 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 94 A C 2.224 180.061 177.584 0.422 0.000 1.175 94 A CA 1.359 53.604 52.037 0.347 0.000 0.627 94 A CB -0.449 18.787 19.000 0.393 0.000 0.815 94 A HN 0.218 nan 8.150 nan 0.000 0.443 95 V N -0.134 119.961 119.914 0.301 0.000 2.255 95 V HA -0.362 3.758 4.120 -0.001 0.000 0.247 95 V C 2.581 178.677 176.094 0.003 0.000 1.051 95 V CA 2.480 64.766 62.300 -0.022 0.000 1.018 95 V CB -0.686 31.107 31.823 -0.050 0.000 0.641 95 V HN 0.742 nan 8.190 nan 0.000 0.445 96 M N -0.222 119.408 119.600 0.049 0.000 2.073 96 M HA -0.272 4.208 4.480 -0.001 0.000 0.258 96 M C 2.179 178.506 176.300 0.045 0.000 1.070 96 M CA 2.282 57.606 55.300 0.040 0.000 1.103 96 M CB -0.229 32.398 32.600 0.045 0.000 1.321 96 M HN 0.372 nan 8.290 nan 0.000 0.405 97 E N -0.684 119.563 120.200 0.078 0.000 2.158 97 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 97 E C 1.138 177.786 176.600 0.080 0.000 0.982 97 E CA 0.653 57.097 56.400 0.073 0.000 0.823 97 E CB 0.266 30.016 29.700 0.084 0.000 0.766 97 E HN 0.371 nan 8.360 nan 0.000 0.468 98 K N 0.451 120.926 120.400 0.125 0.000 2.413 98 K HA 0.112 4.432 4.320 -0.001 0.000 0.204 98 K C 0.360 177.005 176.600 0.075 0.000 1.041 98 K CA 0.274 56.648 56.287 0.145 0.000 1.082 98 K CB 1.335 34.008 32.500 0.288 0.000 0.871 98 K HN 0.126 nan 8.250 nan 0.000 0.535 99 T N -1.761 112.771 114.554 -0.036 0.000 2.906 99 T HA 0.402 4.752 4.350 -0.001 0.000 0.295 99 T C -2.393 172.196 174.700 -0.186 0.000 1.075 99 T CA -1.462 60.541 62.100 -0.162 0.000 1.005 99 T CB 2.609 71.290 68.868 -0.313 0.000 1.136 99 T HN -0.208 nan 8.240 nan 0.000 0.498 100 P HA 0.201 nan 4.420 nan 0.000 0.256 100 P C -0.420 176.713 177.300 -0.278 0.000 1.335 100 P CA 0.126 63.062 63.100 -0.274 0.000 0.808 100 P CB -0.111 31.420 31.700 -0.282 0.000 1.305 101 H N -1.445 117.575 119.070 -0.084 0.000 2.771 101 H HA 0.332 4.887 4.556 -0.001 0.000 0.344 101 H C 0.697 175.979 175.328 -0.076 0.000 1.260 101 H CA -0.775 55.223 56.048 -0.084 0.000 1.276 101 H CB 1.921 31.611 29.762 -0.120 0.000 1.881 101 H HN -0.331 nan 8.280 nan 0.000 0.615 102 V N 0.136 120.097 119.914 0.078 0.000 3.485 102 V HA 0.208 4.327 4.120 -0.001 0.000 0.280 102 V C -0.014 176.082 176.094 0.003 0.000 1.495 102 V CA 0.384 62.702 62.300 0.030 0.000 1.018 102 V CB 0.516 32.362 31.823 0.039 0.000 0.818 102 V HN 0.608 nan 8.190 nan 0.000 0.436 103 M N 0.762 120.350 119.600 -0.020 0.000 2.284 103 M HA 0.494 4.974 4.480 -0.001 0.000 0.281 103 M C -2.599 173.657 176.300 -0.073 0.000 1.083 103 M CA -0.286 54.992 55.300 -0.038 0.000 0.965 103 M CB 1.970 34.552 32.600 -0.030 0.000 1.717 103 M HN -0.023 nan 8.290 nan 0.000 0.479 104 L N 5.590 126.773 121.223 -0.066 0.000 2.362 104 L HA 0.912 5.252 4.340 -0.001 0.000 0.271 104 L C -0.606 176.241 176.870 -0.039 0.000 1.002 104 L CA -1.102 53.698 54.840 -0.068 0.000 0.818 104 L CB 2.074 44.091 42.059 -0.069 0.000 1.298 104 L HN 0.624 nan 8.230 nan 0.000 0.420 105 V N -0.798 119.094 119.914 -0.037 0.000 3.001 105 V HA 1.012 5.131 4.120 -0.001 0.000 0.314 105 V C 0.424 176.506 176.094 -0.020 0.000 1.099 105 V CA 0.241 62.522 62.300 -0.031 0.000 0.989 105 V CB 1.177 32.976 31.823 -0.041 0.000 1.040 105 V HN 0.991 nan 8.190 nan 0.000 0.434 106 G N 2.260 111.045 108.800 -0.024 0.000 2.574 106 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.286 106 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.286 106 G C 0.331 175.240 174.900 0.015 0.000 1.212 106 G CA 0.885 45.978 45.100 -0.012 0.000 0.979 106 G HN 0.991 nan 8.290 nan 0.000 0.557 107 D N 0.860 121.279 120.400 0.032 0.000 2.149 107 D HA -0.039 4.600 4.640 -0.001 0.000 0.198 107 D C 2.521 178.854 176.300 0.056 0.000 0.990 107 D CA 2.099 56.129 54.000 0.050 0.000 0.839 107 D CB -1.003 39.829 40.800 0.053 0.000 0.948 107 D HN 0.727 nan 8.370 nan 0.000 0.460 108 G N 0.639 109.466 108.800 0.045 0.000 2.422 108 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.218 108 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.218 108 G C 1.696 176.651 174.900 0.091 0.000 1.140 108 G CA 0.983 46.118 45.100 0.058 0.000 0.775 108 G HN 0.396 nan 8.290 nan 0.000 0.545 109 A N 0.454 123.315 122.820 0.068 0.000 1.897 109 A HA 0.139 4.458 4.320 -0.001 0.000 0.215 109 A C 2.307 179.962 177.584 0.119 0.000 1.181 109 A CA 1.525 53.621 52.037 0.098 0.000 0.620 109 A CB -0.396 18.627 19.000 0.040 0.000 0.821 109 A HN 0.428 nan 8.150 nan 0.000 0.443 110 L N 0.341 121.610 121.223 0.076 0.000 2.017 110 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 110 L C 2.139 179.065 176.870 0.093 0.000 1.073 110 L CA 2.509 57.393 54.840 0.073 0.000 0.745 110 L CB -0.753 41.357 42.059 0.085 0.000 0.894 110 L HN 0.533 nan 8.230 nan 0.000 0.432 111 E N -0.954 119.311 120.200 0.108 0.000 2.070 111 E HA -0.301 4.048 4.350 -0.001 0.000 0.197 111 E C 2.056 178.743 176.600 0.146 0.000 1.004 111 E CA 1.825 58.291 56.400 0.110 0.000 0.805 111 E CB -0.506 29.260 29.700 0.110 0.000 0.744 111 E HN 0.557 nan 8.360 nan 0.000 0.451 112 F N 1.573 121.547 119.950 0.042 0.000 2.134 112 F HA -0.157 4.369 4.527 -0.000 0.000 0.299 112 F C 2.202 178.048 175.800 0.078 0.000 1.097 112 F CA 1.332 59.363 58.000 0.053 0.000 1.264 112 F CB -0.487 38.538 39.000 0.042 0.000 1.001 112 F HN -0.039 nan 8.300 nan 0.000 0.479 113 A N 1.019 123.789 122.820 -0.084 0.000 1.892 113 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 113 A C 2.337 179.944 177.584 0.039 0.000 1.188 113 A CA 2.128 54.081 52.037 -0.140 0.000 0.631 113 A CB -1.343 17.577 19.000 -0.134 0.000 0.822 113 A HN 0.519 nan 8.150 nan 0.000 0.447 114 L N 0.351 121.592 121.223 0.031 0.000 2.083 114 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 114 L C 3.022 179.886 176.870 -0.010 0.000 1.083 114 L CA 1.622 56.484 54.840 0.038 0.000 0.752 114 L CB -0.551 41.531 42.059 0.038 0.000 0.899 114 L HN 0.643 nan 8.230 nan 0.000 0.433 115 S N -0.870 114.803 115.700 -0.045 0.000 2.399 115 S HA -0.195 4.275 4.470 -0.001 0.000 0.231 115 S C 1.770 176.304 174.600 -0.109 0.000 1.022 115 S CA 0.814 58.982 58.200 -0.054 0.000 0.983 115 S CB -0.216 62.980 63.200 -0.007 0.000 0.803 115 S HN 0.417 nan 8.310 nan 0.000 0.480 116 Q N 0.599 120.284 119.800 -0.192 0.000 2.365 116 Q HA 0.288 4.627 4.340 -0.001 0.000 0.203 116 Q C 1.426 177.319 176.000 -0.178 0.000 0.929 116 Q CA 0.647 56.343 55.803 -0.178 0.000 0.948 116 Q CB 0.078 28.687 28.738 -0.215 0.000 1.043 116 Q HN 0.835 nan 8.270 nan 0.000 0.505 117 G N 0.406 109.129 108.800 -0.128 0.000 2.175 117 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.244 117 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.244 117 G C -0.068 174.708 174.900 -0.207 0.000 0.982 117 G CA -0.370 44.622 45.100 -0.180 0.000 0.641 117 G HN 0.286 nan 8.290 nan 0.000 0.527 118 F N 1.453 121.344 119.950 -0.098 0.000 2.459 118 F HA 0.534 5.061 4.527 -0.001 0.000 0.346 118 F C 1.056 176.823 175.800 -0.054 0.000 1.128 118 F CA -0.061 57.896 58.000 -0.072 0.000 1.268 118 F CB 0.770 39.727 39.000 -0.071 0.000 1.161 118 F HN -0.220 nan 8.300 nan 0.000 0.583 119 K N 2.189 122.658 120.400 0.115 0.000 2.185 119 K HA 0.219 4.539 4.320 -0.001 0.000 0.269 119 K C -0.508 176.130 176.600 0.062 0.000 0.987 119 K CA -0.854 55.463 56.287 0.050 0.000 0.865 119 K CB 1.608 34.111 32.500 0.004 0.000 1.090 119 K HN 0.501 nan 8.250 nan 0.000 0.450 120 K N 2.776 123.199 120.400 0.038 0.000 2.349 120 K HA 0.061 4.380 4.320 -0.001 0.000 0.288 120 K C -0.600 176.006 176.600 0.010 0.000 1.058 120 K CA 0.314 56.624 56.287 0.038 0.000 0.953 120 K CB 0.520 33.016 32.500 -0.006 0.000 0.997 120 K HN 0.474 nan 8.250 nan 0.000 0.477 121 E N 2.534 122.755 120.200 0.034 0.000 2.369 121 E HA 0.122 4.472 4.350 -0.001 0.000 0.270 121 E C -1.243 175.391 176.600 0.057 0.000 0.909 121 E CA -1.218 55.180 56.400 -0.004 0.000 0.775 121 E CB 1.312 30.967 29.700 -0.075 0.000 1.270 121 E HN 0.446 nan 8.360 nan 0.000 0.445 122 N N 2.141 120.866 118.700 0.041 0.000 2.406 122 N HA 0.109 4.848 4.740 -0.001 0.000 0.251 122 N C 0.050 175.649 175.510 0.149 0.000 1.069 122 N CA 0.049 53.166 53.050 0.111 0.000 0.947 122 N CB 0.486 39.026 38.487 0.088 0.000 1.111 122 N HN 0.524 nan 8.380 nan 0.000 0.497 123 L N 2.053 123.381 121.223 0.176 0.000 2.558 123 L HA 0.159 4.498 4.340 -0.001 0.000 0.225 123 L C 0.505 177.514 176.870 0.232 0.000 1.128 123 L CA -0.022 54.977 54.840 0.265 0.000 0.868 123 L CB -0.098 42.054 42.059 0.155 0.000 1.006 123 L HN 0.408 nan 8.230 nan 0.000 0.454 124 L N 1.702 123.013 121.223 0.145 0.000 2.268 124 L HA 0.216 4.555 4.340 -0.001 0.000 0.289 124 L C 0.760 177.689 176.870 0.099 0.000 1.064 124 L CA -0.082 54.804 54.840 0.077 0.000 0.824 124 L CB 0.754 42.833 42.059 0.033 0.000 1.202 124 L HN 0.048 nan 8.230 nan 0.000 0.433 125 T N 1.641 116.218 114.554 0.037 0.000 2.813 125 T HA 0.431 4.781 4.350 -0.001 0.000 0.297 125 T C 1.370 176.095 174.700 0.041 0.000 1.036 125 T CA -0.134 61.972 62.100 0.012 0.000 1.044 125 T CB 1.088 69.881 68.868 -0.126 0.000 0.993 125 T HN 0.672 nan 8.240 nan 0.000 0.535 126 A N 0.203 123.051 122.820 0.045 0.000 1.933 126 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 126 A C 2.306 179.922 177.584 0.053 0.000 1.175 126 A CA 1.762 53.834 52.037 0.058 0.000 0.628 126 A CB -1.050 17.980 19.000 0.050 0.000 0.814 126 A HN 1.049 nan 8.150 nan 0.000 0.444 127 E N -0.003 120.212 120.200 0.025 0.000 2.051 127 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 127 E C 2.103 178.739 176.600 0.060 0.000 0.991 127 E CA 1.458 57.875 56.400 0.029 0.000 0.799 127 E CB -0.135 29.561 29.700 -0.005 0.000 0.748 127 E HN 0.531 nan 8.360 nan 0.000 0.449 128 S N 0.567 116.295 115.700 0.046 0.000 2.382 128 S HA -0.207 4.263 4.470 -0.001 0.000 0.228 128 S C 1.836 176.547 174.600 0.186 0.000 1.027 128 S CA 1.385 59.638 58.200 0.088 0.000 0.991 128 S CB -0.273 62.941 63.200 0.023 0.000 0.823 128 S HN 0.381 nan 8.310 nan 0.000 0.469 129 E N 1.329 121.637 120.200 0.180 0.000 2.072 129 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 129 E C 2.115 178.899 176.600 0.307 0.000 0.985 129 E CA 0.996 57.574 56.400 0.297 0.000 0.801 129 E CB -0.087 29.747 29.700 0.224 0.000 0.750 129 E HN 0.394 nan 8.360 nan 0.000 0.452 130 K N 0.585 121.095 120.400 0.184 0.000 2.001 130 K HA -0.237 4.082 4.320 -0.001 0.000 0.214 130 K C 1.992 178.673 176.600 0.136 0.000 1.050 130 K CA 2.130 58.493 56.287 0.128 0.000 0.934 130 K CB -0.057 32.494 32.500 0.085 0.000 0.718 130 K HN 0.169 nan 8.250 nan 0.000 0.443 131 E N -0.686 119.617 120.200 0.172 0.000 2.153 131 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 131 E C 1.708 178.473 176.600 0.275 0.000 0.988 131 E CA 1.259 57.780 56.400 0.202 0.000 0.811 131 E CB -0.233 29.601 29.700 0.224 0.000 0.746 131 E HN 0.498 nan 8.360 nan 0.000 0.466 132 W N 2.329 123.723 121.300 0.157 0.000 2.378 132 W HA -0.135 4.525 4.660 -0.001 0.000 0.313 132 W C 1.714 178.294 176.519 0.102 0.000 1.197 132 W CA 1.351 58.770 57.345 0.124 0.000 1.304 132 W CB -0.102 29.464 29.460 0.176 0.000 1.148 132 W HN -0.210 nan 8.180 nan 0.000 0.494 133 K N 0.161 120.444 120.400 -0.194 0.000 2.097 133 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 133 K C 1.898 178.354 176.600 -0.239 0.000 1.049 133 K CA 1.930 57.955 56.287 -0.436 0.000 0.933 133 K CB -0.278 32.079 32.500 -0.237 0.000 0.717 133 K HN 0.313 nan 8.250 nan 0.000 0.442 134 E N 0.034 120.185 120.200 -0.082 0.000 2.023 134 E HA -0.246 4.104 4.350 -0.001 0.000 0.196 134 E C 1.791 178.337 176.600 -0.091 0.000 1.003 134 E CA 1.438 57.803 56.400 -0.059 0.000 0.809 134 E CB -0.312 29.398 29.700 0.018 0.000 0.755 134 E HN 0.405 nan 8.360 nan 0.000 0.449 135 W N 2.397 123.546 121.300 -0.251 0.000 2.325 135 W HA -0.154 4.506 4.660 -0.001 0.000 0.299 135 W C 0.722 177.023 176.519 -0.362 0.000 1.215 135 W CA 1.066 58.205 57.345 -0.344 0.000 1.244 135 W CB -0.212 28.828 29.460 -0.699 0.000 1.140 135 W HN -0.084 nan 8.180 nan 0.000 0.523 151 D N -0.102 120.148 120.400 -0.250 0.000 2.292 151 D HA -0.148 4.491 4.640 -0.001 0.000 0.205 151 D C 0.908 177.260 176.300 0.086 0.000 0.994 151 D CA 1.447 55.422 54.000 -0.040 0.000 0.897 151 D CB 0.280 41.075 40.800 -0.007 0.000 0.907 151 D HN 0.417 nan 8.370 nan 0.000 0.467 152 C N -2.146 117.300 119.300 0.244 0.000 3.211 152 C HA 0.730 5.189 4.460 -0.001 0.000 0.350 152 C C -1.297 173.980 174.990 0.479 0.000 1.413 152 C CA -1.473 57.709 59.018 0.274 0.000 1.203 152 C CB 0.807 28.662 27.740 0.191 0.000 1.506 152 C HN 0.268 nan 8.230 nan 0.000 0.448 153 I N 1.567 122.297 120.570 0.267 0.000 2.466 153 I HA 0.713 4.883 4.170 -0.001 0.000 0.289 153 I C 0.123 176.325 176.117 0.140 0.000 1.026 153 I CA -0.045 61.385 61.300 0.215 0.000 1.078 153 I CB 1.729 39.616 38.000 -0.189 0.000 1.249 153 I HN 1.219 nan 8.210 nan 0.000 0.429 154 G N 7.595 116.498 108.800 0.172 0.000 2.415 154 G HA2 0.651 4.610 3.960 -0.001 0.000 0.327 154 G HA3 0.651 4.610 3.960 -0.001 0.000 0.327 154 G C -1.339 173.625 174.900 0.106 0.000 1.182 154 G CA -0.638 44.534 45.100 0.119 0.000 0.924 154 G HN 0.625 nan 8.290 nan 0.000 0.470 155 M N 2.840 122.485 119.600 0.075 0.000 2.378 155 M HA 0.661 5.141 4.480 -0.001 0.000 0.289 155 M C -1.584 174.749 176.300 0.054 0.000 1.136 155 M CA -0.985 54.355 55.300 0.067 0.000 0.917 155 M CB 2.266 34.898 32.600 0.053 0.000 1.669 155 M HN 0.577 nan 8.290 nan 0.000 0.461 156 I N 1.578 122.181 120.570 0.054 0.000 2.647 156 I HA 1.015 5.185 4.170 -0.001 0.000 0.295 156 I C -1.291 174.853 176.117 0.044 0.000 1.078 156 I CA -0.696 60.628 61.300 0.040 0.000 1.048 156 I CB 2.066 40.092 38.000 0.042 0.000 1.239 156 I HN 0.755 nan 8.210 nan 0.000 0.421 157 A N 5.111 127.950 122.820 0.032 0.000 2.539 157 A HA 0.838 5.157 4.320 -0.001 0.000 0.296 157 A C -1.833 175.766 177.584 0.025 0.000 1.073 157 A CA -0.609 51.453 52.037 0.043 0.000 0.700 157 A CB 2.044 21.069 19.000 0.041 0.000 1.296 157 A HN 0.786 nan 8.150 nan 0.000 0.405 158 L N 2.131 123.377 121.223 0.039 0.000 2.325 158 L HA 0.619 4.959 4.340 -0.001 0.000 0.281 158 L C -0.401 176.474 176.870 0.009 0.000 1.004 158 L CA -0.276 54.577 54.840 0.021 0.000 0.823 158 L CB 1.252 43.335 42.059 0.039 0.000 1.236 158 L HN 0.870 nan 8.230 nan 0.000 0.415 159 D N 3.593 123.980 120.400 -0.023 0.000 2.506 159 D HA 0.366 5.006 4.640 -0.001 0.000 0.272 159 D C 0.976 177.244 176.300 -0.053 0.000 1.214 159 D CA 0.023 53.990 54.000 -0.055 0.000 1.067 159 D CB 0.721 41.480 40.800 -0.068 0.000 1.117 159 D HN 0.514 nan 8.370 nan 0.000 0.578 160 A N -0.983 121.789 122.820 -0.080 0.000 2.125 160 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 160 A C 1.875 179.434 177.584 -0.043 0.000 1.156 160 A CA 1.276 53.274 52.037 -0.064 0.000 0.671 160 A CB -0.791 18.157 19.000 -0.087 0.000 0.794 160 A HN 0.579 nan 8.150 nan 0.000 0.459 161 Q N -1.616 118.159 119.800 -0.042 0.000 2.425 161 Q HA 0.296 4.636 4.340 -0.001 0.000 0.204 161 Q C 1.019 177.004 176.000 -0.025 0.000 0.933 161 Q CA 0.485 56.269 55.803 -0.032 0.000 0.939 161 Q CB 0.211 28.928 28.738 -0.034 0.000 1.044 161 Q HN 0.835 nan 8.270 nan 0.000 0.513 162 G N 1.228 110.014 108.800 -0.023 0.000 2.171 162 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.238 162 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.238 162 G C -0.563 174.322 174.900 -0.025 0.000 1.039 162 G CA -0.283 44.808 45.100 -0.015 0.000 0.759 162 G HN 0.191 nan 8.290 nan 0.000 0.501 163 N N -0.337 118.342 118.700 -0.035 0.000 2.417 163 N HA 0.718 5.457 4.740 -0.001 0.000 0.300 163 N C 0.194 175.674 175.510 -0.050 0.000 1.102 163 N CA -0.391 52.628 53.050 -0.051 0.000 0.886 163 N CB 1.640 40.092 38.487 -0.059 0.000 1.203 163 N HN 0.258 nan 8.380 nan 0.000 0.496 164 L N 0.619 121.801 121.223 -0.069 0.000 2.334 164 L HA 0.602 4.941 4.340 -0.001 0.000 0.275 164 L C 0.214 177.034 176.870 -0.083 0.000 1.036 164 L CA -0.277 54.523 54.840 -0.066 0.000 0.807 164 L CB 1.412 43.425 42.059 -0.077 0.000 1.231 164 L HN 0.412 nan 8.230 nan 0.000 0.438 165 S N -0.175 115.489 115.700 -0.060 0.000 2.588 165 S HA 0.853 5.323 4.470 -0.001 0.000 0.269 165 S C -0.713 173.867 174.600 -0.033 0.000 1.157 165 S CA -0.605 57.558 58.200 -0.061 0.000 0.824 165 S CB 2.199 65.371 63.200 -0.047 0.000 1.126 165 S HN 0.859 nan 8.310 nan 0.000 0.464 166 G N -0.178 108.605 108.800 -0.027 0.000 2.704 166 G HA2 0.817 4.776 3.960 -0.001 0.000 0.293 166 G HA3 0.817 4.776 3.960 -0.001 0.000 0.293 166 G C -1.779 173.127 174.900 0.011 0.000 1.421 166 G CA -0.205 44.895 45.100 -0.000 0.000 0.870 166 G HN 1.041 nan 8.290 nan 0.000 0.492 167 A N -0.996 121.840 122.820 0.027 0.000 2.549 167 A HA 0.776 5.095 4.320 -0.001 0.000 0.297 167 A C -1.127 176.483 177.584 0.042 0.000 1.061 167 A CA -0.450 51.605 52.037 0.030 0.000 0.690 167 A CB 1.545 20.559 19.000 0.024 0.000 1.287 167 A HN 1.982 nan 8.150 nan 0.000 0.402 168 C N 1.071 120.397 119.300 0.044 0.000 2.608 168 C HA 0.925 5.385 4.460 -0.001 0.000 0.325 168 C C -0.381 174.634 174.990 0.042 0.000 1.147 168 C CA 0.413 59.464 59.018 0.056 0.000 1.359 168 C CB 0.809 28.591 27.740 0.070 0.000 1.912 168 C HN 1.400 nan 8.230 nan 0.000 0.466 169 T N 2.961 117.540 114.554 0.042 0.000 2.923 169 T HA 0.785 5.134 4.350 -0.001 0.000 0.311 169 T C -0.981 173.741 174.700 0.038 0.000 1.183 169 T CA -0.012 62.104 62.100 0.027 0.000 1.020 169 T CB 1.920 70.794 68.868 0.010 0.000 1.165 169 T HN 1.087 nan 8.240 nan 0.000 0.482 170 T N 0.529 115.097 114.554 0.024 0.000 2.786 170 T HA 0.507 4.856 4.350 -0.001 0.000 0.316 170 T C 0.404 175.101 174.700 -0.005 0.000 1.503 170 T CA 0.109 62.224 62.100 0.025 0.000 1.019 170 T CB 1.083 69.968 68.868 0.027 0.000 1.415 170 T HN 0.739 nan 8.240 nan 0.000 0.496 171 S N 0.782 116.469 115.700 -0.021 0.000 2.557 171 S HA 0.572 5.041 4.470 -0.001 0.000 0.223 171 S C 1.246 175.801 174.600 -0.077 0.000 0.969 171 S CA 0.300 58.469 58.200 -0.052 0.000 0.927 171 S CB -0.425 62.736 63.200 -0.066 0.000 0.806 171 S HN 1.836 nan 8.310 nan 0.000 0.489 172 G N 2.131 110.893 108.800 -0.062 0.000 2.782 172 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.228 172 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.228 172 G C -0.310 174.524 174.900 -0.110 0.000 1.372 172 G CA -0.355 44.702 45.100 -0.073 0.000 0.862 172 G HN 0.604 nan 8.290 nan 0.000 0.547 173 M N 1.151 120.688 119.600 -0.104 0.000 2.269 173 M HA 0.485 4.965 4.480 -0.001 0.000 0.350 173 M C 1.083 177.243 176.300 -0.234 0.000 1.429 173 M CA 0.254 55.474 55.300 -0.133 0.000 1.063 173 M CB -0.017 32.545 32.600 -0.063 0.000 1.841 173 M HN 1.786 nan 8.290 nan 0.000 0.455 174 A N 5.437 128.032 122.820 -0.375 0.000 2.511 174 A HA 0.190 4.509 4.320 -0.001 0.000 0.242 174 A C -0.223 176.907 177.584 -0.756 0.000 1.069 174 A CA -0.084 51.502 52.037 -0.751 0.000 0.763 174 A CB -0.362 17.942 19.000 -1.160 0.000 1.001 174 A HN 1.031 nan 8.150 nan 0.000 0.498 175 Y N -1.058 119.027 120.300 -0.358 0.000 4.490 175 Y HA -0.268 4.281 4.550 -0.001 0.000 0.233 175 Y C 0.981 176.737 175.900 -0.240 0.000 1.101 175 Y CA 0.688 58.475 58.100 -0.522 0.000 2.010 175 Y CB -2.758 34.886 38.460 -1.361 0.000 1.622 175 Y HN 0.912 nan 8.280 nan 0.000 0.675 176 K N 0.144 120.503 120.400 -0.068 0.000 2.455 176 K HA 0.243 4.563 4.320 -0.001 0.000 0.269 176 K C 0.474 177.108 176.600 0.056 0.000 0.972 176 K CA -0.213 56.073 56.287 -0.002 0.000 0.938 176 K CB 0.567 33.042 32.500 -0.042 0.000 0.931 176 K HN 0.288 nan 8.250 nan 0.000 0.507 177 M N 2.164 121.810 119.600 0.075 0.000 2.249 177 M HA -0.041 4.439 4.480 -0.001 0.000 0.340 177 M C 0.275 176.620 176.300 0.075 0.000 1.166 177 M CA 0.043 55.404 55.300 0.101 0.000 1.115 177 M CB 0.084 32.735 32.600 0.086 0.000 1.606 177 M HN 0.608 nan 8.290 nan 0.000 0.448 178 H N 1.430 120.524 119.070 0.039 0.000 3.157 178 H HA 0.178 4.734 4.556 -0.001 0.000 0.299 178 H C 1.015 176.347 175.328 0.007 0.000 0.961 178 H CA 1.737 57.793 56.048 0.014 0.000 1.428 178 H CB 0.108 29.883 29.762 0.021 0.000 1.459 178 H HN 0.753 nan 8.280 nan 0.000 0.566 179 G N 4.183 112.659 108.800 -0.540 0.000 2.213 179 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.226 179 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.226 179 G C 0.608 175.406 174.900 -0.169 0.000 0.992 179 G CA 0.006 44.893 45.100 -0.356 0.000 0.632 179 G HN 0.809 nan 8.290 nan 0.000 0.511 180 R N 1.031 121.463 120.500 -0.112 0.000 2.489 180 R HA 0.441 4.780 4.340 -0.001 0.000 0.287 180 R C -0.555 175.707 176.300 -0.065 0.000 1.053 180 R CA 0.352 56.416 56.100 -0.061 0.000 1.036 180 R CB 0.628 30.910 30.300 -0.031 0.000 0.966 180 R HN 0.278 nan 8.270 nan 0.000 0.432 181 V N 4.295 124.183 119.914 -0.044 0.000 2.555 181 V HA 0.503 4.623 4.120 -0.001 0.000 0.302 181 V C 0.948 177.032 176.094 -0.017 0.000 1.038 181 V CA -0.451 61.827 62.300 -0.036 0.000 0.887 181 V CB 1.734 33.536 31.823 -0.035 0.000 0.991 181 V HN 0.967 nan 8.190 nan 0.000 0.434 182 G N 1.939 110.732 108.800 -0.012 0.000 2.641 182 G HA2 0.310 4.269 3.960 -0.001 0.000 0.239 182 G HA3 0.310 4.269 3.960 -0.001 0.000 0.239 182 G C 0.554 175.462 174.900 0.013 0.000 1.402 182 G CA 0.384 45.486 45.100 0.003 0.000 1.046 182 G HN 0.703 nan 8.290 nan 0.000 0.565 183 D N -1.093 119.321 120.400 0.024 0.000 2.271 183 D HA -0.064 4.576 4.640 -0.001 0.000 0.206 183 D C 2.139 178.466 176.300 0.045 0.000 0.967 183 D CA 1.023 55.046 54.000 0.039 0.000 0.867 183 D CB -0.459 40.370 40.800 0.049 0.000 0.960 183 D HN 0.216 nan 8.370 nan 0.000 0.509 184 S N 1.601 117.324 115.700 0.039 0.000 2.407 184 S HA -0.098 4.372 4.470 -0.001 0.000 0.235 184 S C -0.833 173.792 174.600 0.041 0.000 1.036 184 S CA 1.568 59.795 58.200 0.045 0.000 1.013 184 S CB -0.942 62.281 63.200 0.038 0.000 0.820 184 S HN 0.473 nan 8.310 nan 0.000 0.476 185 P HA 0.312 nan 4.420 nan 0.000 0.267 185 P C -0.068 177.252 177.300 0.034 0.000 1.289 185 P CA 0.212 63.327 63.100 0.025 0.000 0.866 185 P CB -0.020 31.684 31.700 0.007 0.000 1.309 186 I N 1.680 122.276 120.570 0.043 0.000 2.321 186 I HA 0.215 4.384 4.170 -0.001 0.000 0.291 186 I C 0.801 176.967 176.117 0.082 0.000 0.998 186 I CA -1.106 60.224 61.300 0.049 0.000 1.227 186 I CB 1.206 39.227 38.000 0.036 0.000 1.368 186 I HN -0.249 nan 8.210 nan 0.000 0.466 187 I N 5.709 126.337 120.570 0.097 0.000 2.556 187 I HA 0.091 4.260 4.170 -0.001 0.000 0.284 187 I C 1.453 177.670 176.117 0.166 0.000 1.114 187 I CA 0.863 62.267 61.300 0.173 0.000 1.418 187 I CB 0.289 38.395 38.000 0.177 0.000 1.394 187 I HN 0.995 nan 8.210 nan 0.000 0.552 188 G N 4.641 113.596 108.800 0.257 0.000 2.234 188 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.260 188 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.260 188 G C 0.742 175.697 174.900 0.091 0.000 0.987 188 G CA 0.770 45.929 45.100 0.098 0.000 0.625 188 G HN 0.826 nan 8.290 nan 0.000 0.532 189 A N -0.193 122.693 122.820 0.109 0.000 2.164 189 A HA 0.681 5.000 4.320 -0.001 0.000 0.218 189 A C 2.525 180.200 177.584 0.152 0.000 2.050 189 A CA 1.355 53.462 52.037 0.117 0.000 0.910 189 A CB -0.910 18.138 19.000 0.080 0.000 1.391 189 A HN 1.428 nan 8.150 nan 0.000 0.614 190 G N -1.104 107.770 108.800 0.124 0.000 2.471 190 G HA2 0.296 4.256 3.960 -0.001 0.000 0.219 190 G HA3 0.296 4.256 3.960 -0.001 0.000 0.219 190 G C 0.210 175.198 174.900 0.146 0.000 1.125 190 G CA 1.479 46.653 45.100 0.123 0.000 0.775 190 G HN 0.676 nan 8.290 nan 0.000 0.548 191 L N -1.699 119.624 121.223 0.167 0.000 2.549 191 L HA 0.774 5.113 4.340 -0.001 0.000 0.259 191 L C -2.274 174.758 176.870 0.270 0.000 0.934 191 L CA -1.113 53.831 54.840 0.174 0.000 0.865 191 L CB 2.190 44.318 42.059 0.114 0.000 1.352 191 L HN -0.037 nan 8.230 nan 0.000 0.410 192 F N 4.501 124.491 119.950 0.067 0.000 2.615 192 F HA 0.806 5.332 4.527 -0.001 0.000 0.312 192 F C -1.639 174.190 175.800 0.049 0.000 1.119 192 F CA -0.570 57.476 58.000 0.076 0.000 0.979 192 F CB 2.100 41.162 39.000 0.104 0.000 1.266 192 F HN 0.231 nan 8.300 nan 0.000 0.444 193 V N 4.843 124.282 119.914 -0.791 0.000 2.569 193 V HA 0.388 4.508 4.120 -0.001 0.000 0.301 193 V C -1.527 174.181 176.094 -0.643 0.000 1.044 193 V CA -0.685 61.329 62.300 -0.477 0.000 0.874 193 V CB 1.781 33.426 31.823 -0.297 0.000 1.002 193 V HN 0.670 nan 8.190 nan 0.000 0.424 194 D N 3.454 123.649 120.400 -0.343 0.000 2.505 194 D HA 0.248 4.887 4.640 -0.001 0.000 0.250 194 D C 0.588 176.802 176.300 -0.143 0.000 1.164 194 D CA -0.422 53.462 54.000 -0.194 0.000 0.870 194 D CB 1.814 42.670 40.800 0.093 0.000 1.160 194 D HN 0.432 nan 8.370 nan 0.000 0.549 195 N N 2.489 121.049 118.700 -0.234 0.000 2.519 195 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 195 N C 0.819 176.294 175.510 -0.058 0.000 1.062 195 N CA 0.967 53.924 53.050 -0.155 0.000 0.910 195 N CB 0.279 38.642 38.487 -0.207 0.000 0.958 195 N HN 0.484 nan 8.380 nan 0.000 0.445 196 E N -1.384 118.813 120.200 -0.005 0.000 2.474 196 E HA 0.221 4.571 4.350 -0.001 0.000 0.195 196 E C 0.849 177.464 176.600 0.025 0.000 1.039 196 E CA 0.087 56.501 56.400 0.023 0.000 0.881 196 E CB 0.542 30.275 29.700 0.056 0.000 0.970 196 E HN 0.420 nan 8.360 nan 0.000 0.486 197 I N -1.719 118.864 120.570 0.021 0.000 3.669 197 I HA 0.376 4.546 4.170 -0.001 0.000 0.255 197 I C 1.013 177.137 176.117 0.012 0.000 1.144 197 I CA 0.032 61.346 61.300 0.024 0.000 1.447 197 I CB 1.063 39.092 38.000 0.049 0.000 1.622 197 I HN 0.060 nan 8.210 nan 0.000 0.435 198 G N 0.516 109.319 108.800 0.004 0.000 2.315 198 G HA2 0.628 4.588 3.960 -0.001 0.000 0.294 198 G HA3 0.628 4.588 3.960 -0.001 0.000 0.294 198 G C -2.157 172.739 174.900 -0.007 0.000 1.300 198 G CA 0.070 45.172 45.100 0.003 0.000 0.843 198 G HN 0.424 nan 8.290 nan 0.000 0.527 199 A N -1.302 121.520 122.820 0.004 0.000 2.515 199 A HA 1.141 5.461 4.320 -0.001 0.000 0.296 199 A C -0.191 177.418 177.584 0.043 0.000 1.094 199 A CA 0.258 52.296 52.037 0.002 0.000 0.718 199 A CB 1.635 20.624 19.000 -0.018 0.000 1.307 199 A HN 2.601 nan 8.150 nan 0.000 0.408 200 A N 0.189 123.054 122.820 0.075 0.000 2.594 200 A HA 0.888 5.208 4.320 -0.001 0.000 0.295 200 A C -0.463 177.198 177.584 0.128 0.000 1.071 200 A CA -0.060 52.031 52.037 0.089 0.000 0.685 200 A CB 1.257 20.293 19.000 0.060 0.000 1.285 200 A HN 1.558 nan 8.150 nan 0.000 0.405 201 T N -0.218 114.420 114.554 0.141 0.000 2.916 201 T HA 0.874 5.224 4.350 -0.001 0.000 0.292 201 T C -0.084 174.728 174.700 0.187 0.000 1.055 201 T CA -0.077 62.114 62.100 0.151 0.000 1.009 201 T CB 1.826 70.761 68.868 0.110 0.000 1.118 201 T HN 1.867 nan 8.240 nan 0.000 0.497 202 A N 0.665 123.573 122.820 0.146 0.000 2.350 202 A HA 0.939 5.259 4.320 -0.001 0.000 0.318 202 A C -0.199 177.326 177.584 -0.098 0.000 1.132 202 A CA -0.816 51.225 52.037 0.008 0.000 0.811 202 A CB 1.949 20.980 19.000 0.052 0.000 1.313 202 A HN 0.868 nan 8.150 nan 0.000 0.454 203 T N -1.265 113.115 114.554 -0.290 0.000 2.883 203 T HA 0.754 5.104 4.350 -0.001 0.000 0.301 203 T C -0.004 174.558 174.700 -0.231 0.000 1.158 203 T CA 0.809 62.803 62.100 -0.176 0.000 1.007 203 T CB 1.474 70.219 68.868 -0.205 0.000 1.186 203 T HN 2.565 nan 8.240 nan 0.000 0.499 204 G N 1.662 110.403 108.800 -0.098 0.000 2.250 204 G HA2 0.030 3.990 3.960 -0.001 0.000 0.252 204 G HA3 0.030 3.990 3.960 -0.001 0.000 0.252 204 G C -1.424 173.370 174.900 -0.176 0.000 1.325 204 G CA -0.835 44.177 45.100 -0.147 0.000 1.091 204 G HN 0.926 nan 8.290 nan 0.000 0.476 205 H N 1.290 120.342 119.070 -0.029 0.000 3.160 205 H HA 0.386 4.942 4.556 -0.001 0.000 0.257 205 H C 1.728 177.046 175.328 -0.017 0.000 1.140 205 H CA 1.078 57.117 56.048 -0.015 0.000 1.492 205 H CB 1.072 30.828 29.762 -0.010 0.000 1.529 205 H HN 0.889 nan 8.280 nan 0.000 0.490 206 G N 3.122 111.953 108.800 0.052 0.000 2.469 206 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.219 206 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.219 206 G C 1.513 176.445 174.900 0.052 0.000 1.150 206 G CA 0.726 45.849 45.100 0.038 0.000 0.763 206 G HN 0.526 nan 8.290 nan 0.000 0.561 207 E N 0.585 120.823 120.200 0.063 0.000 2.114 207 E HA -0.142 4.208 4.350 -0.001 0.000 0.199 207 E C 2.516 179.147 176.600 0.051 0.000 1.008 207 E CA 1.447 57.877 56.400 0.051 0.000 0.810 207 E CB -0.059 29.670 29.700 0.049 0.000 0.739 207 E HN 0.404 nan 8.360 nan 0.000 0.456 208 E N -0.294 119.945 120.200 0.064 0.000 2.216 208 E HA -0.047 4.303 4.350 -0.001 0.000 0.192 208 E C 2.178 178.820 176.600 0.070 0.000 0.988 208 E CA 0.507 56.942 56.400 0.058 0.000 0.834 208 E CB -0.083 29.654 29.700 0.061 0.000 0.772 208 E HN 0.180 nan 8.360 nan 0.000 0.479 209 V N 1.392 121.347 119.914 0.068 0.000 2.488 209 V HA -0.144 3.976 4.120 -0.001 0.000 0.246 209 V C 2.369 178.523 176.094 0.099 0.000 1.046 209 V CA 0.949 63.312 62.300 0.105 0.000 1.053 209 V CB -0.362 31.508 31.823 0.079 0.000 0.679 209 V HN 0.160 nan 8.190 nan 0.000 0.458 210 I N 0.269 120.879 120.570 0.066 0.000 2.179 210 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 210 I C 2.768 178.909 176.117 0.041 0.000 1.088 210 I CA 1.962 63.291 61.300 0.048 0.000 1.357 210 I CB -0.455 37.565 38.000 0.034 0.000 1.051 210 I HN 0.265 nan 8.210 nan 0.000 0.409 211 R N 0.970 121.496 120.500 0.042 0.000 2.105 211 R HA -0.190 4.150 4.340 -0.001 0.000 0.239 211 R C 1.975 178.296 176.300 0.036 0.000 1.135 211 R CA 2.165 58.285 56.100 0.033 0.000 0.967 211 R CB -0.305 30.014 30.300 0.032 0.000 0.861 211 R HN 0.482 nan 8.270 nan 0.000 0.442 212 T N -2.832 111.756 114.554 0.057 0.000 3.069 212 T HA 0.178 4.528 4.350 -0.001 0.000 0.252 212 T C 0.572 175.301 174.700 0.048 0.000 1.053 212 T CA 0.230 62.364 62.100 0.056 0.000 0.964 212 T CB 0.382 69.303 68.868 0.088 0.000 1.005 212 T HN 0.040 nan 8.240 nan 0.000 0.532 213 V N 1.116 121.062 119.914 0.053 0.000 5.961 213 V HA -0.243 3.877 4.120 -0.001 0.000 0.311 213 V C 1.943 178.063 176.094 0.043 0.000 0.552 213 V CA 0.336 62.658 62.300 0.037 0.000 0.641 213 V CB -2.808 29.014 31.823 -0.003 0.000 0.286 213 V HN 0.676 nan 8.190 nan 0.000 0.939 214 G N 0.476 109.344 108.800 0.114 0.000 2.553 214 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.218 214 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.218 214 G C 1.244 176.042 174.900 -0.170 0.000 1.195 214 G CA 1.694 46.861 45.100 0.111 0.000 0.779 214 G HN 0.622 nan 8.290 nan 0.000 0.577 215 T N -0.847 113.717 114.554 0.016 0.000 2.985 215 T HA -0.014 4.336 4.350 -0.001 0.000 0.266 215 T C 2.026 176.715 174.700 -0.018 0.000 1.076 215 T CA 1.312 63.412 62.100 -0.001 0.000 1.135 215 T CB -0.190 68.795 68.868 0.195 0.000 0.890 215 T HN 0.502 nan 8.240 nan 0.000 0.480 216 H N 0.554 119.516 119.070 -0.179 0.000 2.357 216 H HA 0.050 4.605 4.556 -0.001 0.000 0.301 216 H C 1.973 177.133 175.328 -0.280 0.000 1.082 216 H CA 1.271 57.056 56.048 -0.438 0.000 1.342 216 H CB -0.383 29.046 29.762 -0.555 0.000 1.389 216 H HN 0.220 nan 8.280 nan 0.000 0.511 217 L N -0.153 120.931 121.223 -0.233 0.000 2.017 217 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 217 L C 2.244 178.941 176.870 -0.287 0.000 1.073 217 L CA 1.408 56.097 54.840 -0.250 0.000 0.745 217 L CB -0.858 41.092 42.059 -0.182 0.000 0.894 217 L HN 0.223 nan 8.230 nan 0.000 0.432 218 V N -1.006 118.705 119.914 -0.339 0.000 2.255 218 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 218 V C 2.524 178.513 176.094 -0.176 0.000 1.051 218 V CA 1.829 63.947 62.300 -0.303 0.000 1.018 218 V CB -0.645 30.948 31.823 -0.384 0.000 0.641 218 V HN 0.365 nan 8.190 nan 0.000 0.445 219 V N -0.022 119.822 119.914 -0.117 0.000 2.407 219 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 219 V C 2.539 178.572 176.094 -0.101 0.000 1.055 219 V CA 2.178 64.462 62.300 -0.027 0.000 1.049 219 V CB -0.616 31.330 31.823 0.205 0.000 0.662 219 V HN 0.617 nan 8.190 nan 0.000 0.455 220 E N 0.293 120.344 120.200 -0.249 0.000 2.150 220 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 220 E C 1.992 178.506 176.600 -0.142 0.000 0.985 220 E CA 1.176 57.439 56.400 -0.229 0.000 0.814 220 E CB -0.303 29.176 29.700 -0.369 0.000 0.752 220 E HN 0.565 nan 8.360 nan 0.000 0.466 221 L N -0.389 120.748 121.223 -0.145 0.000 2.072 221 L HA -0.095 4.245 4.340 -0.001 0.000 0.205 221 L C 2.549 179.369 176.870 -0.082 0.000 1.079 221 L CA 1.144 55.918 54.840 -0.110 0.000 0.752 221 L CB -0.356 41.626 42.059 -0.127 0.000 0.906 221 L HN 0.246 nan 8.230 nan 0.000 0.436 222 M N -0.593 118.963 119.600 -0.074 0.000 2.213 222 M HA -0.212 4.268 4.480 -0.001 0.000 0.263 222 M C 1.955 178.236 176.300 -0.032 0.000 1.062 222 M CA 1.412 56.685 55.300 -0.045 0.000 1.105 222 M CB -0.565 32.018 32.600 -0.029 0.000 1.385 222 M HN 0.252 nan 8.290 nan 0.000 0.417 223 N N 1.005 119.685 118.700 -0.033 0.000 2.166 223 N HA -0.154 4.585 4.740 -0.001 0.000 0.186 223 N C 0.897 176.394 175.510 -0.023 0.000 1.019 223 N CA 1.294 54.334 53.050 -0.017 0.000 0.856 223 N CB -0.068 38.409 38.487 -0.016 0.000 0.993 223 N HN 0.424 nan 8.380 nan 0.000 0.426 224 Q N -0.808 118.969 119.800 -0.038 0.000 2.265 224 Q HA 0.258 4.597 4.340 -0.001 0.000 0.217 224 Q C 0.533 176.513 176.000 -0.034 0.000 0.916 224 Q CA 0.327 56.109 55.803 -0.036 0.000 0.948 224 Q CB -0.150 28.561 28.738 -0.046 0.000 1.020 224 Q HN 0.470 nan 8.270 nan 0.000 0.462 225 G N 0.702 109.484 108.800 -0.029 0.000 2.176 225 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.253 225 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.253 225 G C 0.078 174.959 174.900 -0.032 0.000 0.979 225 G CA -0.442 44.643 45.100 -0.026 0.000 0.641 225 G HN 0.168 nan 8.290 nan 0.000 0.530 226 R N 0.790 121.265 120.500 -0.041 0.000 2.490 226 R HA 0.498 4.838 4.340 -0.001 0.000 0.278 226 R C 0.754 177.030 176.300 -0.041 0.000 1.069 226 R CA -0.239 55.833 56.100 -0.047 0.000 1.080 226 R CB 0.016 30.279 30.300 -0.062 0.000 1.030 226 R HN 0.161 nan 8.270 nan 0.000 0.491 227 T N 3.641 118.171 114.554 -0.041 0.000 2.856 227 T HA -0.008 4.342 4.350 -0.001 0.000 0.329 227 T C -1.271 173.405 174.700 -0.040 0.000 1.094 227 T CA -0.759 61.317 62.100 -0.039 0.000 1.112 227 T CB 0.320 69.161 68.868 -0.044 0.000 1.009 227 T HN 0.326 nan 8.240 nan 0.000 0.550 228 P HA -0.136 nan 4.420 nan 0.000 0.215 228 P C 1.599 178.884 177.300 -0.025 0.000 1.157 228 P CA 0.986 64.073 63.100 -0.023 0.000 0.874 228 P CB 0.145 31.845 31.700 0.001 0.000 0.790 229 Q N -0.164 119.620 119.800 -0.027 0.000 2.124 229 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 229 Q C 2.254 178.237 176.000 -0.028 0.000 0.977 229 Q CA 1.777 57.582 55.803 0.004 0.000 0.850 229 Q CB -0.731 28.012 28.738 0.009 0.000 0.901 229 Q HN 0.266 nan 8.270 nan 0.000 0.429 230 Q N -0.747 119.017 119.800 -0.061 0.000 2.079 230 Q HA -0.093 4.246 4.340 -0.001 0.000 0.200 230 Q C 2.080 178.012 176.000 -0.113 0.000 0.974 230 Q CA 1.377 57.122 55.803 -0.097 0.000 0.840 230 Q CB -0.268 28.422 28.738 -0.080 0.000 0.898 230 Q HN 0.515 nan 8.270 nan 0.000 0.430 231 A N 0.272 123.037 122.820 -0.093 0.000 1.877 231 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 231 A C 2.330 179.831 177.584 -0.138 0.000 1.186 231 A CA 1.421 53.389 52.037 -0.115 0.000 0.620 231 A CB -1.064 17.875 19.000 -0.103 0.000 0.822 231 A HN 0.515 nan 8.150 nan 0.000 0.443 232 C N -0.800 118.451 119.300 -0.082 0.000 2.413 232 C HA -0.095 4.365 4.460 -0.001 0.000 0.276 232 C C 2.714 177.721 174.990 0.028 0.000 1.236 232 C CA 1.422 60.444 59.018 0.007 0.000 1.735 232 C CB -1.033 26.792 27.740 0.141 0.000 2.031 232 C HN 0.725 nan 8.230 nan 0.000 0.474 233 K N 0.909 121.210 120.400 -0.166 0.000 2.002 233 K HA -0.219 4.100 4.320 -0.001 0.000 0.209 233 K C 2.134 178.534 176.600 -0.334 0.000 1.048 233 K CA 1.835 57.770 56.287 -0.586 0.000 0.930 233 K CB -0.322 31.693 32.500 -0.808 0.000 0.714 233 K HN 0.576 nan 8.250 nan 0.000 0.438 234 E N -0.294 119.776 120.200 -0.217 0.000 2.153 234 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 234 E C 1.630 178.174 176.600 -0.094 0.000 0.988 234 E CA 0.952 57.266 56.400 -0.143 0.000 0.811 234 E CB -0.047 29.576 29.700 -0.128 0.000 0.746 234 E HN 0.428 nan 8.360 nan 0.000 0.466 235 A N 0.372 123.131 122.820 -0.103 0.000 1.872 235 A HA -0.086 4.233 4.320 -0.001 0.000 0.214 235 A C 2.389 180.039 177.584 0.111 0.000 1.187 235 A CA 1.145 53.129 52.037 -0.088 0.000 0.614 235 A CB -0.634 18.145 19.000 -0.367 0.000 0.826 235 A HN 0.209 nan 8.150 nan 0.000 0.442 236 V N 0.457 120.513 119.914 0.236 0.000 2.332 236 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 236 V C 2.398 178.581 176.094 0.149 0.000 1.055 236 V CA 2.454 64.923 62.300 0.282 0.000 1.038 236 V CB -0.885 31.174 31.823 0.393 0.000 0.651 236 V HN 0.660 nan 8.190 nan 0.000 0.450 237 E N -0.600 119.634 120.200 0.057 0.000 2.204 237 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 237 E C 2.467 179.085 176.600 0.030 0.000 0.990 237 E CA 0.818 57.236 56.400 0.029 0.000 0.821 237 E CB -0.146 29.535 29.700 -0.032 0.000 0.750 237 E HN 0.523 nan 8.360 nan 0.000 0.477 238 R N 0.391 120.907 120.500 0.026 0.000 2.075 238 R HA -0.050 4.290 4.340 -0.001 0.000 0.232 238 R C 2.401 178.729 176.300 0.046 0.000 1.126 238 R CA 0.935 57.048 56.100 0.022 0.000 0.963 238 R CB -0.233 30.071 30.300 0.006 0.000 0.858 238 R HN 0.226 nan 8.270 nan 0.000 0.435 239 I N 0.536 121.155 120.570 0.082 0.000 2.226 239 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 239 I C 2.321 178.478 176.117 0.066 0.000 1.100 239 I CA 1.143 62.495 61.300 0.086 0.000 1.374 239 I CB -0.389 37.687 38.000 0.127 0.000 1.057 239 I HN -0.036 nan 8.210 nan 0.000 0.413 240 V N 1.100 121.057 119.914 0.072 0.000 2.287 240 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 240 V C 2.470 178.590 176.094 0.042 0.000 1.053 240 V CA 1.951 64.288 62.300 0.061 0.000 1.027 240 V CB -0.725 31.141 31.823 0.072 0.000 0.646 240 V HN 0.387 nan 8.190 nan 0.000 0.447 241 K N -0.269 120.152 120.400 0.035 0.000 2.063 241 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 241 K C 1.996 178.609 176.600 0.021 0.000 1.048 241 K CA 1.698 57.999 56.287 0.024 0.000 0.928 241 K CB -0.312 32.198 32.500 0.016 0.000 0.713 241 K HN 0.402 nan 8.250 nan 0.000 0.442 242 I N 0.156 120.741 120.570 0.025 0.000 2.202 242 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 242 I C 2.321 178.450 176.117 0.020 0.000 1.091 242 I CA 0.816 62.129 61.300 0.021 0.000 1.368 242 I CB -0.301 37.715 38.000 0.026 0.000 1.058 242 I HN 0.042 nan 8.210 nan 0.000 0.410 243 V N 1.224 121.152 119.914 0.023 0.000 2.392 243 V HA -0.317 3.803 4.120 -0.001 0.000 0.249 243 V C 2.127 178.229 176.094 0.015 0.000 1.059 243 V CA 2.582 64.892 62.300 0.016 0.000 1.051 243 V CB -0.739 31.095 31.823 0.018 0.000 0.658 243 V HN 0.567 nan 8.190 nan 0.000 0.455 244 N N 0.140 118.851 118.700 0.018 0.000 2.106 244 N HA -0.220 4.520 4.740 -0.001 0.000 0.188 244 N C 2.071 177.588 175.510 0.012 0.000 1.029 244 N CA 1.801 54.861 53.050 0.016 0.000 0.848 244 N CB -0.196 38.302 38.487 0.018 0.000 1.007 244 N HN 0.538 nan 8.380 nan 0.000 0.423 245 R N 0.353 120.860 120.500 0.012 0.000 2.105 245 R HA -0.028 4.312 4.340 -0.001 0.000 0.239 245 R C 1.837 178.142 176.300 0.008 0.000 1.135 245 R CA 1.323 57.428 56.100 0.009 0.000 0.967 245 R CB -0.081 30.224 30.300 0.009 0.000 0.861 245 R HN 0.286 nan 8.270 nan 0.000 0.442 246 R N -0.358 120.147 120.500 0.008 0.000 2.320 246 R HA 0.110 4.449 4.340 -0.001 0.000 0.211 246 R C 0.745 177.048 176.300 0.005 0.000 0.931 246 R CA 0.498 56.602 56.100 0.006 0.000 1.071 246 R CB 0.522 30.825 30.300 0.006 0.000 1.025 246 R HN 0.348 nan 8.270 nan 0.000 0.495 247 G N 1.818 110.622 108.800 0.006 0.000 2.198 247 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.260 247 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.260 247 G C -0.081 174.821 174.900 0.004 0.000 1.025 247 G CA 0.240 45.344 45.100 0.006 0.000 0.769 247 G HN 0.107 nan 8.290 nan 0.000 0.507 248 K N -0.352 120.050 120.400 0.003 0.000 2.106 248 K HA 0.384 4.704 4.320 -0.001 0.000 0.246 248 K C 0.050 176.651 176.600 0.001 0.000 0.987 248 K CA -0.955 55.330 56.287 -0.002 0.000 0.904 248 K CB 1.088 33.583 32.500 -0.009 0.000 1.071 248 K HN 0.270 nan 8.250 nan 0.000 0.453 249 N N 0.875 119.573 118.700 -0.003 0.000 2.419 249 N HA 0.064 4.804 4.740 -0.001 0.000 0.277 249 N C 0.774 176.286 175.510 0.003 0.000 1.006 249 N CA -0.278 52.774 53.050 0.004 0.000 0.923 249 N CB 0.632 39.122 38.487 0.004 0.000 1.140 249 N HN 0.343 nan 8.380 nan 0.000 0.488 250 L N 3.964 125.196 121.223 0.016 0.000 2.127 250 L HA -0.069 4.271 4.340 -0.001 0.000 0.211 250 L C 1.989 178.874 176.870 0.024 0.000 1.089 250 L CA 1.674 56.529 54.840 0.024 0.000 0.757 250 L CB -0.418 41.666 42.059 0.043 0.000 0.899 250 L HN 0.624 nan 8.230 nan 0.000 0.434 251 K N -0.354 120.059 120.400 0.022 0.000 2.360 251 K HA -0.129 4.190 4.320 -0.001 0.000 0.201 251 K C 1.442 178.052 176.600 0.017 0.000 1.046 251 K CA 1.242 57.543 56.287 0.024 0.000 0.945 251 K CB -0.209 32.304 32.500 0.022 0.000 0.750 251 K HN 0.408 nan 8.250 nan 0.000 0.464 252 D N -0.185 120.212 120.400 -0.006 0.000 2.348 252 D HA 0.014 4.654 4.640 -0.001 0.000 0.211 252 D C 0.391 176.631 176.300 -0.100 0.000 0.998 252 D CA 0.351 54.328 54.000 -0.038 0.000 0.873 252 D CB 0.351 41.116 40.800 -0.059 0.000 0.925 252 D HN 0.313 nan 8.370 nan 0.000 0.524 253 I N 0.332 120.871 120.570 -0.052 0.000 2.509 253 I HA 0.253 4.423 4.170 -0.001 0.000 0.293 253 I C -1.318 174.874 176.117 0.124 0.000 1.020 253 I CA -0.497 60.775 61.300 -0.048 0.000 1.088 253 I CB 2.193 40.143 38.000 -0.084 0.000 1.267 253 I HN -0.349 nan 8.210 nan 0.000 0.430 254 Q N 5.454 125.463 119.800 0.349 0.000 2.394 254 Q HA 0.689 5.029 4.340 -0.001 0.000 0.273 254 Q C -1.796 174.225 176.000 0.036 0.000 1.089 254 Q CA -0.698 55.194 55.803 0.148 0.000 0.812 254 Q CB 2.822 31.627 28.738 0.111 0.000 1.353 254 Q HN 0.632 nan 8.270 nan 0.000 0.438 255 V N 0.845 120.686 119.914 -0.123 0.000 2.852 255 V HA 0.742 4.861 4.120 -0.001 0.000 0.300 255 V C -0.381 175.412 176.094 -0.501 0.000 1.205 255 V CA -0.732 61.379 62.300 -0.316 0.000 0.940 255 V CB 2.220 33.880 31.823 -0.272 0.000 1.047 255 V HN 0.797 nan 8.190 nan 0.000 0.429 256 G N 2.685 111.013 108.800 -0.787 0.000 2.563 256 G HA2 0.847 4.806 3.960 -0.001 0.000 0.302 256 G HA3 0.847 4.806 3.960 -0.001 0.000 0.302 256 G C -1.829 172.512 174.900 -0.932 0.000 1.301 256 G CA -0.523 44.041 45.100 -0.894 0.000 0.965 256 G HN 0.341 nan 8.290 nan 0.000 0.480 257 F N 0.264 120.069 119.950 -0.243 0.000 2.565 257 F HA 0.639 5.165 4.527 -0.001 0.000 0.313 257 F C 0.417 176.142 175.800 -0.125 0.000 1.091 257 F CA -1.018 56.897 58.000 -0.142 0.000 0.915 257 F CB 2.318 41.282 39.000 -0.059 0.000 1.208 257 F HN 0.529 nan 8.300 nan 0.000 0.453 258 I N 0.441 121.062 120.570 0.085 0.000 2.646 258 I HA 1.028 5.198 4.170 -0.001 0.000 0.299 258 I C -1.025 175.100 176.117 0.014 0.000 1.036 258 I CA -0.886 60.378 61.300 -0.060 0.000 1.074 258 I CB 2.044 39.957 38.000 -0.145 0.000 1.258 258 I HN 0.658 nan 8.210 nan 0.000 0.430 259 A N 4.812 127.627 122.820 -0.007 0.000 2.587 259 A HA 0.899 5.219 4.320 -0.001 0.000 0.293 259 A C -1.899 175.723 177.584 0.064 0.000 1.087 259 A CA -0.569 51.486 52.037 0.030 0.000 0.692 259 A CB 2.080 21.087 19.000 0.013 0.000 1.291 259 A HN 0.751 nan 8.150 nan 0.000 0.407 260 L N 1.565 122.825 121.223 0.062 0.000 2.482 260 L HA 0.594 4.933 4.340 -0.001 0.000 0.263 260 L C -0.702 176.200 176.870 0.053 0.000 0.957 260 L CA -0.277 54.615 54.840 0.087 0.000 0.836 260 L CB 2.190 44.301 42.059 0.087 0.000 1.324 260 L HN 1.014 nan 8.230 nan 0.000 0.406 261 N N 2.285 121.017 118.700 0.054 0.000 2.563 261 N HA 0.364 5.103 4.740 -0.001 0.000 0.288 261 N C 0.274 175.804 175.510 0.032 0.000 1.246 261 N CA -0.573 52.496 53.050 0.032 0.000 0.946 261 N CB 0.533 39.033 38.487 0.022 0.000 1.213 261 N HN 0.288 nan 8.380 nan 0.000 0.578 262 K N 0.103 120.515 120.400 0.019 0.000 2.281 262 K HA -0.056 4.263 4.320 -0.001 0.000 0.203 262 K C 0.586 177.202 176.600 0.025 0.000 1.046 262 K CA 1.194 57.491 56.287 0.016 0.000 0.938 262 K CB -0.305 32.200 32.500 0.008 0.000 0.737 262 K HN 0.628 nan 8.250 nan 0.000 0.458 263 K N -0.668 119.751 120.400 0.032 0.000 2.417 263 K HA 0.110 4.429 4.320 -0.001 0.000 0.196 263 K C 0.706 177.342 176.600 0.060 0.000 1.023 263 K CA 0.455 56.765 56.287 0.038 0.000 1.122 263 K CB 0.455 32.972 32.500 0.029 0.000 0.850 263 K HN 0.229 nan 8.250 nan 0.000 0.521 264 G N 1.915 110.760 108.800 0.075 0.000 2.148 264 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.254 264 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.254 264 G C -0.385 174.615 174.900 0.167 0.000 0.981 264 G CA 0.046 45.217 45.100 0.119 0.000 0.670 264 G HN 0.410 nan 8.290 nan 0.000 0.528 265 E N -0.510 119.759 120.200 0.115 0.000 2.366 265 E HA 0.553 4.903 4.350 -0.001 0.000 0.266 265 E C 0.222 176.908 176.600 0.142 0.000 1.051 265 E CA -0.147 56.300 56.400 0.079 0.000 0.884 265 E CB 0.504 30.206 29.700 0.003 0.000 1.006 265 E HN 0.670 nan 8.360 nan 0.000 0.417 266 Y N -1.111 119.217 120.300 0.046 0.000 2.669 266 Y HA 0.851 5.401 4.550 -0.001 0.000 0.335 266 Y C -0.129 175.783 175.900 0.020 0.000 1.116 266 Y CA -1.108 57.012 58.100 0.033 0.000 1.081 266 Y CB 1.563 40.063 38.460 0.066 0.000 1.297 266 Y HN 0.549 nan 8.280 nan 0.000 0.484 267 G N -0.342 108.529 108.800 0.118 0.000 2.547 267 G HA2 0.751 4.710 3.960 -0.001 0.000 0.291 267 G HA3 0.751 4.710 3.960 -0.001 0.000 0.291 267 G C -2.205 172.645 174.900 -0.083 0.000 1.471 267 G CA -0.396 44.706 45.100 0.005 0.000 0.798 267 G HN 1.450 nan 8.290 nan 0.000 0.504 268 A N -0.656 122.139 122.820 -0.041 0.000 2.610 268 A HA 0.921 5.240 4.320 -0.001 0.000 0.291 268 A C -2.067 175.643 177.584 0.210 0.000 1.086 268 A CA -0.650 51.360 52.037 -0.045 0.000 0.677 268 A CB 1.777 20.548 19.000 -0.382 0.000 1.278 268 A HN 1.978 nan 8.150 nan 0.000 0.414 269 Y N -1.056 119.295 120.300 0.085 0.000 2.604 269 Y HA 0.527 5.076 4.550 -0.001 0.000 0.331 269 Y C -0.850 175.096 175.900 0.076 0.000 1.158 269 Y CA -0.552 57.617 58.100 0.115 0.000 1.056 269 Y CB 1.740 40.261 38.460 0.101 0.000 1.330 269 Y HN 1.148 nan 8.280 nan 0.000 0.457 270 C N 4.251 123.457 119.300 -0.156 0.000 3.090 270 C HA 0.474 4.934 4.460 -0.001 0.000 0.305 270 C C 1.499 176.502 174.990 0.020 0.000 1.292 270 C CA -0.944 58.030 59.018 -0.073 0.000 1.482 270 C CB 1.192 28.853 27.740 -0.132 0.000 1.897 270 C HN 0.997 nan 8.230 nan 0.000 0.469 271 I N 0.487 121.085 120.570 0.046 0.000 2.163 271 I HA -0.199 3.971 4.170 -0.001 0.000 0.243 271 I C 1.053 177.240 176.117 0.117 0.000 1.085 271 I CA 1.801 63.164 61.300 0.106 0.000 1.347 271 I CB -0.145 37.894 38.000 0.066 0.000 1.044 271 I HN 0.690 nan 8.210 nan 0.000 0.408 272 Q N -0.319 119.506 119.800 0.042 0.000 2.458 272 Q HA 0.279 4.619 4.340 -0.001 0.000 0.282 272 Q C -1.020 174.873 176.000 -0.178 0.000 1.106 272 Q CA -0.928 54.859 55.803 -0.027 0.000 0.814 272 Q CB 2.095 30.814 28.738 -0.032 0.000 1.425 272 Q HN -0.037 nan 8.270 nan 0.000 0.437 273 D N -0.949 119.104 120.400 -0.579 0.000 2.360 273 D HA 0.349 4.989 4.640 -0.001 0.000 0.242 273 D C 0.829 176.957 176.300 -0.287 0.000 1.184 273 D CA 1.769 55.291 54.000 -0.796 0.000 0.930 273 D CB 0.745 40.661 40.800 -1.473 0.000 1.161 273 D HN 0.680 nan 8.370 nan 0.000 0.447 274 G N 1.165 109.857 108.800 -0.179 0.000 2.194 274 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.236 274 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.236 274 G C 0.271 175.235 174.900 0.107 0.000 0.987 274 G CA 0.099 45.188 45.100 -0.018 0.000 0.635 274 G HN 0.490 nan 8.290 nan 0.000 0.520 275 F N 3.011 122.898 119.950 -0.105 0.000 2.418 275 F HA 0.607 5.133 4.527 -0.001 0.000 0.341 275 F C 0.185 175.843 175.800 -0.237 0.000 1.120 275 F CA -0.602 57.204 58.000 -0.325 0.000 1.232 275 F CB 0.755 39.458 39.000 -0.495 0.000 1.175 275 F HN 0.431 nan 8.300 nan 0.000 0.569 276 N N 3.728 121.676 118.700 -1.254 0.000 2.455 276 N HA 0.643 5.383 4.740 -0.001 0.000 0.278 276 N C -1.648 173.172 175.510 -1.150 0.000 1.291 276 N CA -0.819 51.682 53.050 -0.914 0.000 0.780 276 N CB 1.612 39.839 38.487 -0.434 0.000 1.520 276 N HN 0.493 nan 8.380 nan 0.000 0.486 277 F N -2.678 116.866 119.950 -0.677 0.000 2.613 277 F HA 0.968 5.494 4.527 -0.001 0.000 0.314 277 F C -1.144 174.519 175.800 -0.227 0.000 1.075 277 F CA -1.657 56.072 58.000 -0.453 0.000 0.945 277 F CB 1.270 40.100 39.000 -0.283 0.000 1.310 277 F HN 0.689 nan 8.300 nan 0.000 0.467 278 A N 1.809 124.566 122.820 -0.105 0.000 2.292 278 A HA 0.788 5.107 4.320 -0.001 0.000 0.319 278 A C -1.324 176.233 177.584 -0.046 0.000 1.206 278 A CA -0.748 51.203 52.037 -0.143 0.000 0.835 278 A CB 1.012 19.972 19.000 -0.067 0.000 1.164 278 A HN 0.909 nan 8.150 nan 0.000 0.505 279 V N 3.155 122.973 119.914 -0.161 0.000 2.531 279 V HA 0.460 4.579 4.120 -0.001 0.000 0.301 279 V C -0.735 175.248 176.094 -0.185 0.000 1.034 279 V CA -0.559 61.621 62.300 -0.199 0.000 0.865 279 V CB 1.482 33.058 31.823 -0.411 0.000 0.995 279 V HN 0.941 nan 8.190 nan 0.000 0.424 280 H N 4.096 123.012 119.070 -0.257 0.000 2.823 280 H HA 0.655 5.210 4.556 -0.001 0.000 0.332 280 H C -1.162 173.880 175.328 -0.477 0.000 0.980 280 H CA -0.784 55.014 56.048 -0.418 0.000 1.286 280 H CB 1.888 31.378 29.762 -0.454 0.000 1.541 280 H HN 0.957 nan 8.280 nan 0.000 0.521 281 D N 1.385 121.650 120.400 -0.225 0.000 2.846 281 D HA 0.087 4.727 4.640 -0.001 0.000 0.273 281 D C 0.679 176.894 176.300 -0.141 0.000 1.145 281 D CA -0.532 53.396 54.000 -0.121 0.000 1.091 281 D CB 0.577 41.417 40.800 0.067 0.000 1.364 281 D HN 0.402 nan 8.370 nan 0.000 0.613 282 Q N -0.902 119.003 119.800 0.175 0.000 2.500 282 Q HA 0.010 4.349 4.340 -0.001 0.000 0.213 282 Q C 1.098 177.141 176.000 0.071 0.000 0.974 282 Q CA 0.730 56.658 55.803 0.209 0.000 0.918 282 Q CB 0.012 28.895 28.738 0.241 0.000 0.980 282 Q HN 0.301 nan 8.270 nan 0.000 0.505 283 K N -0.143 120.259 120.400 0.004 0.000 2.487 283 K HA 0.084 4.403 4.320 -0.001 0.000 0.192 283 K C 0.469 177.001 176.600 -0.114 0.000 1.027 283 K CA 0.384 56.653 56.287 -0.031 0.000 1.054 283 K CB 0.538 33.026 32.500 -0.020 0.000 0.824 283 K HN 0.276 nan 8.250 nan 0.000 0.510 284 G N 1.237 109.916 108.800 -0.202 0.000 2.483 284 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.521 284 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.521 284 G C -1.506 173.021 174.900 -0.620 0.000 1.278 284 G CA -0.931 43.931 45.100 -0.396 0.000 0.965 284 G HN 0.205 nan 8.290 nan 0.000 0.504 285 N N 0.774 119.033 118.700 -0.736 0.000 2.400 285 N HA 0.728 5.468 4.740 -0.001 0.000 0.288 285 N C 0.198 175.498 175.510 -0.349 0.000 1.024 285 N CA -0.552 52.094 53.050 -0.674 0.000 0.894 285 N CB 0.795 38.822 38.487 -0.766 0.000 1.173 285 N HN 0.885 nan 8.380 nan 0.000 0.487 286 R N 2.149 122.485 120.500 -0.274 0.000 2.739 286 R HA 0.482 4.821 4.340 -0.001 0.000 0.271 286 R C -1.812 174.334 176.300 -0.257 0.000 1.010 286 R CA -0.908 55.059 56.100 -0.221 0.000 0.897 286 R CB 0.629 30.819 30.300 -0.183 0.000 1.236 286 R HN 0.364 nan 8.270 nan 0.000 0.466 287 L N 1.425 122.501 121.223 -0.246 0.000 2.265 287 L HA 0.427 4.767 4.340 -0.001 0.000 0.289 287 L C -0.414 176.233 176.870 -0.371 0.000 1.033 287 L CA 0.103 54.751 54.840 -0.320 0.000 0.814 287 L CB 1.094 43.017 42.059 -0.226 0.000 1.203 287 L HN 0.634 nan 8.230 nan 0.000 0.423 288 E N 2.500 122.319 120.200 -0.635 0.000 2.235 288 E HA 0.527 4.876 4.350 -0.001 0.000 0.265 288 E C -0.919 175.353 176.600 -0.545 0.000 0.940 288 E CA -0.840 55.216 56.400 -0.573 0.000 0.819 288 E CB 1.723 31.051 29.700 -0.621 0.000 1.206 288 E HN 0.435 nan 8.360 nan 0.000 0.409 289 T N 3.583 118.019 114.554 -0.197 0.000 2.842 289 T HA 0.297 4.647 4.350 -0.001 0.000 0.308 289 T C -2.075 172.704 174.700 0.132 0.000 1.041 289 T CA -1.293 60.783 62.100 -0.041 0.000 0.964 289 T CB 0.805 69.660 68.868 -0.021 0.000 0.972 289 T HN 0.333 nan 8.240 nan 0.000 0.460 290 P HA 0.253 nan 4.420 nan 0.000 0.271 290 P C 0.604 177.965 177.300 0.102 0.000 1.244 290 P CA -0.337 62.921 63.100 0.262 0.000 0.793 290 P CB 0.513 32.397 31.700 0.307 0.000 0.984 291 G N 0.085 108.857 108.800 -0.047 0.000 2.614 291 G HA2 0.439 4.399 3.960 -0.001 0.000 0.239 291 G HA3 0.439 4.399 3.960 -0.001 0.000 0.239 291 G C -0.680 173.665 174.900 -0.924 0.000 1.240 291 G CA -0.455 44.424 45.100 -0.370 0.000 0.842 291 G HN 0.537 nan 8.290 nan 0.000 0.584 292 F N -1.655 117.876 119.950 -0.698 0.000 2.601 292 F HA 0.704 5.230 4.527 -0.001 0.000 0.309 292 F C 0.624 176.338 175.800 -0.144 0.000 1.089 292 F CA -0.976 56.691 58.000 -0.555 0.000 0.940 292 F CB 1.338 40.202 39.000 -0.226 0.000 1.273 292 F HN 0.579 nan 8.300 nan 0.000 0.450 293 A N 1.602 124.566 122.820 0.240 0.000 1.897 293 A HA 0.147 4.466 4.320 -0.001 0.000 0.215 293 A C 0.832 178.551 177.584 0.223 0.000 1.181 293 A CA 0.995 53.204 52.037 0.288 0.000 0.620 293 A CB -0.400 18.790 19.000 0.316 0.000 0.821 293 A HN 0.715 nan 8.150 nan 0.000 0.443 294 L N 0.000 121.390 121.223 0.279 0.000 2.949 294 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 294 L CA 0.000 54.972 54.840 0.220 0.000 0.813 294 L CB 0.000 42.154 42.059 0.159 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502