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 3br2_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLQN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.518 175.510 0.014 0.000 1.280 2 N CA 0.000 53.059 53.050 0.016 0.000 0.885 2 N CB 0.000 38.496 38.487 0.015 0.000 1.341 3 L N 1.807 123.041 121.223 0.018 0.000 2.072 3 L HA 0.182 4.521 4.340 -0.001 0.000 0.205 3 L C 2.306 179.176 176.870 0.001 0.000 1.079 3 L CA 1.863 56.718 54.840 0.026 0.000 0.752 3 L CB -0.362 41.732 42.059 0.059 0.000 0.906 3 L HN 0.127 nan 8.230 nan 0.000 0.436 4 K N -0.743 119.604 120.400 -0.088 0.000 2.026 4 K HA -0.200 4.120 4.320 -0.001 0.000 0.208 4 K C 1.615 178.226 176.600 0.019 0.000 1.048 4 K CA 1.916 58.110 56.287 -0.156 0.000 0.929 4 K CB -0.183 32.074 32.500 -0.405 0.000 0.713 4 K HN 0.404 nan 8.250 nan 0.000 0.439 5 D N 0.134 120.536 120.400 0.004 0.000 2.277 5 D HA -0.109 4.530 4.640 -0.001 0.000 0.208 5 D C 1.793 178.099 176.300 0.011 0.000 0.962 5 D CA 0.778 54.789 54.000 0.018 0.000 0.865 5 D CB 0.257 41.066 40.800 0.015 0.000 0.939 5 D HN 0.180 nan 8.370 nan 0.000 0.510 6 K N 1.442 121.849 120.400 0.010 0.000 2.031 6 K HA -0.052 4.267 4.320 -0.001 0.000 0.205 6 K C 2.086 178.684 176.600 -0.003 0.000 1.049 6 K CA 0.723 57.013 56.287 0.005 0.000 0.939 6 K CB -0.323 32.183 32.500 0.010 0.000 0.717 6 K HN 0.012 nan 8.250 nan 0.000 0.438 7 I N 0.848 121.426 120.570 0.013 0.000 2.163 7 I HA -0.317 3.852 4.170 -0.001 0.000 0.243 7 I C 2.163 178.242 176.117 -0.064 0.000 1.085 7 I CA 1.326 62.625 61.300 -0.002 0.000 1.347 7 I CB -0.285 37.760 38.000 0.076 0.000 1.044 7 I HN 0.199 nan 8.210 nan 0.000 0.408 8 L N 0.209 121.396 121.223 -0.060 0.000 2.017 8 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 8 L C 2.731 179.564 176.870 -0.060 0.000 1.073 8 L CA 1.717 56.499 54.840 -0.096 0.000 0.745 8 L CB -1.359 40.664 42.059 -0.061 0.000 0.894 8 L HN 0.335 nan 8.230 nan 0.000 0.432 9 G N -0.282 108.496 108.800 -0.036 0.000 2.446 9 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 9 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 9 G C 1.583 176.456 174.900 -0.045 0.000 1.168 9 G CA 1.066 46.149 45.100 -0.028 0.000 0.771 9 G HN 0.211 nan 8.290 nan 0.000 0.551 10 V N 1.347 121.225 119.914 -0.059 0.000 2.379 10 V HA -0.042 4.077 4.120 -0.001 0.000 0.245 10 V C 3.294 179.300 176.094 -0.147 0.000 1.044 10 V CA 1.875 64.124 62.300 -0.083 0.000 1.036 10 V CB -0.751 31.028 31.823 -0.074 0.000 0.664 10 V HN 0.479 nan 8.190 nan 0.000 0.453 11 A N -0.048 122.664 122.820 -0.181 0.000 1.902 11 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 11 A C 2.318 179.749 177.584 -0.254 0.000 1.181 11 A CA 2.188 54.014 52.037 -0.353 0.000 0.623 11 A CB -0.503 18.347 19.000 -0.250 0.000 0.818 11 A HN 0.524 nan 8.150 nan 0.000 0.443 12 K N -0.474 119.913 120.400 -0.022 0.000 2.001 12 K HA -0.240 4.079 4.320 -0.001 0.000 0.214 12 K C 1.867 178.487 176.600 0.033 0.000 1.050 12 K CA 1.851 58.185 56.287 0.078 0.000 0.934 12 K CB -0.205 32.301 32.500 0.011 0.000 0.718 12 K HN 0.349 nan 8.250 nan 0.000 0.443 13 E N 0.848 121.027 120.200 -0.035 0.000 2.118 13 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 13 E C 2.138 178.703 176.600 -0.059 0.000 0.992 13 E CA 0.985 57.363 56.400 -0.037 0.000 0.804 13 E CB -0.232 29.442 29.700 -0.043 0.000 0.741 13 E HN 0.405 nan 8.360 nan 0.000 0.458 14 L N -0.533 120.600 121.223 -0.150 0.000 2.027 14 L HA -0.125 4.215 4.340 -0.001 0.000 0.206 14 L C 2.461 179.260 176.870 -0.118 0.000 1.074 14 L CA 1.066 55.788 54.840 -0.197 0.000 0.745 14 L CB -0.478 41.367 42.059 -0.356 0.000 0.898 14 L HN 0.077 nan 8.230 nan 0.000 0.433 15 F N -0.060 119.912 119.950 0.037 0.000 2.126 15 F HA -0.264 4.262 4.527 -0.002 0.000 0.299 15 F C 2.415 178.248 175.800 0.056 0.000 1.096 15 F CA 1.009 59.065 58.000 0.093 0.000 1.255 15 F CB -0.304 38.844 39.000 0.246 0.000 0.997 15 F HN -0.025 nan 8.300 nan 0.000 0.479 16 I N 0.234 120.913 120.570 0.182 0.000 2.179 16 I HA -0.321 3.849 4.170 -0.001 0.000 0.242 16 I C 2.473 178.618 176.117 0.047 0.000 1.088 16 I CA 1.567 62.911 61.300 0.073 0.000 1.357 16 I CB -0.437 37.570 38.000 0.012 0.000 1.051 16 I HN 0.075 nan 8.210 nan 0.000 0.409 17 K N 0.727 121.144 120.400 0.028 0.000 2.057 17 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 17 K C 1.365 177.978 176.600 0.022 0.000 1.050 17 K CA 1.511 57.806 56.287 0.013 0.000 0.935 17 K CB 0.171 32.666 32.500 -0.008 0.000 0.715 17 K HN 0.279 nan 8.250 nan 0.000 0.439 18 N N -0.448 118.272 118.700 0.035 0.000 2.159 18 N HA 0.135 4.874 4.740 -0.001 0.000 0.217 18 N C -0.157 175.396 175.510 0.071 0.000 1.223 18 N CA 0.736 53.807 53.050 0.034 0.000 0.896 18 N CB 1.510 39.999 38.487 0.004 0.000 1.064 18 N HN 0.346 nan 8.380 nan 0.000 0.518 19 G N 1.127 110.004 108.800 0.129 0.000 2.795 19 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.664 19 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.664 19 G C 0.182 175.238 174.900 0.260 0.000 1.381 19 G CA -0.042 45.157 45.100 0.165 0.000 0.853 19 G HN 0.185 nan 8.290 nan 0.000 0.545 20 Y N 1.038 121.377 120.300 0.064 0.000 2.184 20 Y HA -0.058 4.491 4.550 -0.002 0.000 0.290 20 Y C 2.727 178.682 175.900 0.092 0.000 1.129 20 Y CA 2.639 60.727 58.100 -0.021 0.000 1.144 20 Y CB -0.370 37.849 38.460 -0.401 0.000 0.995 20 Y HN 0.626 nan 8.280 nan 0.000 0.513 21 N N -0.005 118.697 118.700 0.003 0.000 2.188 21 N HA -0.137 4.602 4.740 -0.001 0.000 0.184 21 N C 1.922 177.386 175.510 -0.076 0.000 1.018 21 N CA 1.261 54.275 53.050 -0.060 0.000 0.858 21 N CB -0.337 38.175 38.487 0.041 0.000 0.989 21 N HN 0.449 nan 8.380 nan 0.000 0.426 22 A N 0.317 123.123 122.820 -0.023 0.000 1.929 22 A HA -0.002 4.318 4.320 -0.001 0.000 0.216 22 A C 1.049 178.608 177.584 -0.043 0.000 1.176 22 A CA 0.857 52.882 52.037 -0.021 0.000 0.628 22 A CB -0.584 18.417 19.000 0.001 0.000 0.816 22 A HN 0.166 nan 8.150 nan 0.000 0.444 23 T N 2.198 116.729 114.554 -0.039 0.000 2.817 23 T HA 0.372 4.721 4.350 -0.001 0.000 0.295 23 T C 0.524 175.162 174.700 -0.103 0.000 0.958 23 T CA 0.578 62.623 62.100 -0.092 0.000 1.157 23 T CB 0.328 69.093 68.868 -0.172 0.000 0.898 23 T HN 0.584 nan 8.240 nan 0.000 0.536 24 T N -0.331 114.167 114.554 -0.093 0.000 2.902 24 T HA 0.326 4.675 4.350 -0.001 0.000 0.280 24 T C 1.754 176.419 174.700 -0.058 0.000 0.992 24 T CA -0.401 61.662 62.100 -0.062 0.000 1.015 24 T CB 1.207 70.052 68.868 -0.039 0.000 1.044 24 T HN 0.545 nan 8.240 nan 0.000 0.520 25 T N -1.770 112.776 114.554 -0.013 0.000 2.951 25 T HA 0.117 4.466 4.350 -0.001 0.000 0.268 25 T C 2.249 176.953 174.700 0.006 0.000 1.073 25 T CA 0.916 63.023 62.100 0.011 0.000 1.134 25 T CB -1.045 67.863 68.868 0.066 0.000 0.884 25 T HN 0.803 nan 8.240 nan 0.000 0.479 26 G N 1.473 110.274 108.800 0.000 0.000 2.446 26 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.217 26 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.217 26 G C 1.474 176.364 174.900 -0.016 0.000 1.168 26 G CA 0.797 45.897 45.100 0.000 0.000 0.771 26 G HN 0.610 nan 8.290 nan 0.000 0.551 27 E N 0.100 120.276 120.200 -0.039 0.000 2.038 27 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 27 E C 2.545 179.105 176.600 -0.067 0.000 1.000 27 E CA 0.995 57.360 56.400 -0.058 0.000 0.803 27 E CB -0.217 29.431 29.700 -0.086 0.000 0.750 27 E HN 0.495 nan 8.360 nan 0.000 0.448 28 I N 0.761 121.278 120.570 -0.088 0.000 2.208 28 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 28 I C 2.381 178.479 176.117 -0.032 0.000 1.097 28 I CA 0.738 61.982 61.300 -0.093 0.000 1.363 28 I CB -0.369 37.561 38.000 -0.117 0.000 1.051 28 I HN 0.009 nan 8.210 nan 0.000 0.413 29 V N 1.395 121.309 119.914 -0.000 0.000 2.220 29 V HA -0.356 3.763 4.120 -0.001 0.000 0.246 29 V C 3.068 179.171 176.094 0.015 0.000 1.049 29 V CA 2.904 65.221 62.300 0.029 0.000 1.003 29 V CB -1.215 30.634 31.823 0.042 0.000 0.634 29 V HN 0.548 nan 8.190 nan 0.000 0.444 30 K N -0.405 119.996 120.400 0.003 0.000 2.057 30 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 30 K C 1.997 178.592 176.600 -0.008 0.000 1.049 30 K CA 1.942 58.228 56.287 -0.001 0.000 0.931 30 K CB -0.945 31.552 32.500 -0.006 0.000 0.714 30 K HN 0.518 nan 8.250 nan 0.000 0.440 31 L N 1.411 122.621 121.223 -0.021 0.000 2.291 31 L HA -0.061 4.278 4.340 -0.001 0.000 0.214 31 L C 2.302 179.159 176.870 -0.020 0.000 1.120 31 L CA 1.414 56.238 54.840 -0.027 0.000 0.799 31 L CB 0.034 42.065 42.059 -0.046 0.000 0.925 31 L HN 0.561 nan 8.230 nan 0.000 0.446 32 S N -1.953 113.740 115.700 -0.013 0.000 2.557 32 S HA 0.081 4.550 4.470 -0.001 0.000 0.223 32 S C 0.454 175.062 174.600 0.013 0.000 0.969 32 S CA -0.434 57.765 58.200 -0.002 0.000 0.927 32 S CB 0.031 63.232 63.200 0.002 0.000 0.806 32 S HN 0.382 nan 8.310 nan 0.000 0.489 33 E N 0.410 120.617 120.200 0.012 0.000 2.271 33 E HA -0.160 4.189 4.350 -0.001 0.000 0.223 33 E C -0.185 176.434 176.600 0.030 0.000 1.223 33 E CA 0.597 57.007 56.400 0.017 0.000 0.704 33 E CB -1.709 27.999 29.700 0.013 0.000 1.194 33 E HN 0.514 nan 8.360 nan 0.000 0.375 34 S N -0.849 114.875 115.700 0.040 0.000 2.971 34 S HA 0.780 5.249 4.470 -0.001 0.000 0.320 34 S C -1.025 173.613 174.600 0.064 0.000 1.111 34 S CA 0.089 58.327 58.200 0.062 0.000 0.870 34 S CB 1.739 64.993 63.200 0.089 0.000 1.331 34 S HN 0.344 nan 8.310 nan 0.000 0.635 35 S N 0.129 115.882 115.700 0.087 0.000 2.569 35 S HA 0.513 4.983 4.470 -0.001 0.000 0.280 35 S C 0.198 174.866 174.600 0.114 0.000 1.111 35 S CA -0.923 57.325 58.200 0.081 0.000 0.887 35 S CB 1.624 64.863 63.200 0.065 0.000 1.095 35 S HN 0.692 nan 8.310 nan 0.000 0.476 36 K N 1.045 121.504 120.400 0.098 0.000 2.127 36 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 36 K C 2.129 178.832 176.600 0.172 0.000 1.047 36 K CA 1.771 58.132 56.287 0.124 0.000 0.927 36 K CB -0.833 31.716 32.500 0.082 0.000 0.716 36 K HN 0.804 nan 8.250 nan 0.000 0.450 37 G N 1.524 110.404 108.800 0.133 0.000 2.480 37 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.216 37 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.216 37 G C 1.355 176.387 174.900 0.219 0.000 1.200 37 G CA 1.299 46.490 45.100 0.151 0.000 0.782 37 G HN 0.289 nan 8.290 nan 0.000 0.554 38 N N 0.139 118.951 118.700 0.187 0.000 2.104 38 N HA -0.071 4.669 4.740 -0.001 0.000 0.190 38 N C 2.196 177.933 175.510 0.379 0.000 1.024 38 N CA 1.311 54.515 53.050 0.256 0.000 0.853 38 N CB -0.317 38.315 38.487 0.241 0.000 1.008 38 N HN 0.330 nan 8.380 nan 0.000 0.424 39 L N -0.827 120.603 121.223 0.345 0.000 2.083 39 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 39 L C 2.091 179.185 176.870 0.372 0.000 1.083 39 L CA 1.400 56.489 54.840 0.413 0.000 0.752 39 L CB -0.489 41.760 42.059 0.317 0.000 0.899 39 L HN 0.296 nan 8.230 nan 0.000 0.433 40 Y N -0.951 119.472 120.300 0.205 0.000 2.200 40 Y HA -0.335 4.215 4.550 -0.002 0.000 0.290 40 Y C 2.408 178.367 175.900 0.098 0.000 1.137 40 Y CA 1.999 60.188 58.100 0.149 0.000 1.163 40 Y CB -0.584 37.943 38.460 0.112 0.000 0.988 40 Y HN 0.385 nan 8.280 nan 0.000 0.518 41 Y N -0.474 119.823 120.300 -0.004 0.000 2.274 41 Y HA -0.254 4.295 4.550 -0.001 0.000 0.290 41 Y C 2.160 177.815 175.900 -0.408 0.000 1.145 41 Y CA 2.191 60.170 58.100 -0.202 0.000 1.203 41 Y CB -0.522 37.817 38.460 -0.201 0.000 0.984 41 Y HN 0.227 nan 8.280 nan 0.000 0.533 42 H N -1.817 116.981 119.070 -0.453 0.000 2.451 42 H HA 0.097 4.652 4.556 -0.001 0.000 0.294 42 H C 0.862 175.530 175.328 -1.101 0.000 1.028 42 H CA 1.682 57.153 56.048 -0.961 0.000 1.349 42 H CB -0.002 29.055 29.762 -1.175 0.000 1.444 42 H HN 0.477 nan 8.280 nan 0.000 0.538 43 F N -0.603 119.316 119.950 -0.052 0.000 2.876 43 F HA 0.182 4.708 4.527 -0.001 0.000 0.344 43 F C 1.284 177.000 175.800 -0.140 0.000 1.029 43 F CA -0.234 57.728 58.000 -0.064 0.000 1.154 43 F CB 0.799 39.813 39.000 0.023 0.000 1.040 43 F HN -0.185 nan 8.300 nan 0.000 0.576 44 K N 0.019 120.327 120.400 -0.154 0.000 4.378 44 K HA -0.224 4.095 4.320 -0.001 0.000 0.416 44 K C 0.542 177.163 176.600 0.036 0.000 0.469 44 K CA 1.866 57.925 56.287 -0.381 0.000 1.807 44 K CB -2.023 30.249 32.500 -0.380 0.000 0.965 44 K HN 0.477 nan 8.250 nan 0.000 0.530 45 T N -2.504 112.118 114.554 0.114 0.000 2.864 45 T HA 0.488 4.837 4.350 -0.001 0.000 0.299 45 T C 0.501 175.305 174.700 0.174 0.000 1.166 45 T CA -0.491 61.703 62.100 0.157 0.000 1.007 45 T CB 2.942 71.882 68.868 0.121 0.000 1.219 45 T HN 0.178 nan 8.240 nan 0.000 0.506 46 K N 0.302 120.813 120.400 0.185 0.000 2.063 46 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 46 K C 1.692 178.457 176.600 0.274 0.000 1.048 46 K CA 1.997 58.423 56.287 0.232 0.000 0.928 46 K CB -0.204 32.412 32.500 0.194 0.000 0.713 46 K HN 0.697 nan 8.250 nan 0.000 0.442 47 E N 0.461 120.782 120.200 0.201 0.000 2.085 47 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 47 E C 1.781 178.409 176.600 0.045 0.000 0.994 47 E CA 1.267 57.707 56.400 0.067 0.000 0.801 47 E CB -0.134 29.436 29.700 -0.216 0.000 0.743 47 E HN 0.292 nan 8.360 nan 0.000 0.453 48 N N 0.110 118.851 118.700 0.069 0.000 2.290 48 N HA -0.029 4.711 4.740 -0.001 0.000 0.179 48 N C 1.742 177.296 175.510 0.073 0.000 1.016 48 N CA 0.293 53.387 53.050 0.073 0.000 0.871 48 N CB 0.001 38.544 38.487 0.093 0.000 0.987 48 N HN 0.177 nan 8.380 nan 0.000 0.431 49 L N -0.032 121.225 121.223 0.057 0.000 1.990 49 L HA -0.213 4.127 4.340 -0.001 0.000 0.213 49 L C 2.210 178.974 176.870 -0.177 0.000 1.072 49 L CA 1.492 56.199 54.840 -0.222 0.000 0.755 49 L CB -0.492 41.413 42.059 -0.257 0.000 0.889 49 L HN 0.081 nan 8.230 nan 0.000 0.432 50 F N 0.201 119.988 119.950 -0.272 0.000 2.126 50 F HA -0.280 4.247 4.527 -0.001 0.000 0.299 50 F C 2.213 177.700 175.800 -0.522 0.000 1.096 50 F CA 1.654 59.330 58.000 -0.540 0.000 1.255 50 F CB -0.076 38.305 39.000 -1.032 0.000 0.997 50 F HN 0.007 nan 8.300 nan 0.000 0.479 51 L N -0.158 120.874 121.223 -0.319 0.000 2.083 51 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 51 L C 2.379 179.144 176.870 -0.176 0.000 1.083 51 L CA 1.543 56.252 54.840 -0.217 0.000 0.752 51 L CB -0.627 41.411 42.059 -0.035 0.000 0.899 51 L HN 0.137 nan 8.230 nan 0.000 0.433 52 E N 0.863 120.991 120.200 -0.121 0.000 2.072 52 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 52 E C 2.055 178.585 176.600 -0.117 0.000 0.985 52 E CA 1.258 57.632 56.400 -0.043 0.000 0.801 52 E CB -0.177 29.588 29.700 0.108 0.000 0.750 52 E HN 0.378 nan 8.360 nan 0.000 0.452 53 I N -0.025 120.402 120.570 -0.238 0.000 2.118 53 I HA -0.308 3.861 4.170 -0.001 0.000 0.241 53 I C 1.965 177.927 176.117 -0.258 0.000 1.070 53 I CA 0.801 61.944 61.300 -0.262 0.000 1.327 53 I CB -0.365 37.400 38.000 -0.392 0.000 1.034 53 I HN 0.193 nan 8.210 nan 0.000 0.405 54 L N 0.749 121.741 121.223 -0.387 0.000 2.081 54 L HA -0.263 4.077 4.340 -0.001 0.000 0.212 54 L C 2.232 179.033 176.870 -0.114 0.000 1.080 54 L CA 1.757 56.436 54.840 -0.268 0.000 0.754 54 L CB -1.474 40.408 42.059 -0.296 0.000 0.893 54 L HN 0.322 nan 8.230 nan 0.000 0.433 55 N N -0.275 118.375 118.700 -0.084 0.000 2.043 55 N HA -0.178 4.562 4.740 -0.001 0.000 0.193 55 N C 1.817 177.329 175.510 0.002 0.000 1.037 55 N CA 1.409 54.448 53.050 -0.018 0.000 0.851 55 N CB -0.267 38.220 38.487 -0.000 0.000 1.027 55 N HN 0.191 nan 8.380 nan 0.000 0.422 56 I N 2.051 122.614 120.570 -0.011 0.000 2.163 56 I HA -0.185 3.984 4.170 -0.001 0.000 0.243 56 I C 2.142 178.280 176.117 0.034 0.000 1.085 56 I CA 1.176 62.484 61.300 0.014 0.000 1.347 56 I CB -1.277 36.725 38.000 0.003 0.000 1.044 56 I HN 0.147 nan 8.210 nan 0.000 0.408 57 E N 0.491 120.700 120.200 0.015 0.000 2.077 57 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 57 E C 2.083 178.732 176.600 0.081 0.000 0.989 57 E CA 1.168 57.601 56.400 0.056 0.000 0.800 57 E CB -0.191 29.539 29.700 0.049 0.000 0.746 57 E HN 0.469 nan 8.360 nan 0.000 0.452 58 E N 0.914 121.148 120.200 0.056 0.000 2.110 58 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 58 E C 2.035 178.751 176.600 0.193 0.000 0.988 58 E CA 1.328 57.801 56.400 0.122 0.000 0.804 58 E CB -0.129 29.622 29.700 0.085 0.000 0.745 58 E HN 0.005 nan 8.360 nan 0.000 0.458 59 S N 0.514 116.291 115.700 0.128 0.000 2.368 59 S HA -0.113 4.356 4.470 -0.001 0.000 0.225 59 S C 1.744 176.421 174.600 0.128 0.000 1.030 59 S CA 1.144 59.414 58.200 0.116 0.000 0.999 59 S CB -0.201 63.045 63.200 0.077 0.000 0.844 59 S HN 0.239 nan 8.310 nan 0.000 0.459 60 K N 0.682 121.163 120.400 0.135 0.000 2.057 60 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 60 K C 1.855 178.570 176.600 0.192 0.000 1.049 60 K CA 0.966 57.337 56.287 0.140 0.000 0.931 60 K CB -0.433 32.152 32.500 0.140 0.000 0.714 60 K HN 0.608 nan 8.250 nan 0.000 0.440 61 W N 2.486 123.807 121.300 0.035 0.000 2.354 61 W HA -0.250 4.410 4.660 -0.001 0.000 0.315 61 W C 1.800 178.404 176.519 0.142 0.000 1.206 61 W CA 1.452 58.822 57.345 0.042 0.000 1.290 61 W CB -0.107 29.332 29.460 -0.036 0.000 1.152 61 W HN 0.211 nan 8.180 nan 0.000 0.489 62 Q N 0.080 119.945 119.800 0.108 0.000 2.061 62 Q HA -0.306 4.034 4.340 -0.001 0.000 0.204 62 Q C 2.039 178.048 176.000 0.014 0.000 0.984 62 Q CA 2.227 58.061 55.803 0.052 0.000 0.846 62 Q CB -0.496 28.319 28.738 0.128 0.000 0.902 62 Q HN 0.155 nan 8.270 nan 0.000 0.421 63 E N 0.999 121.216 120.200 0.028 0.000 2.085 63 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 63 E C 1.833 178.417 176.600 -0.026 0.000 0.994 63 E CA 1.537 57.939 56.400 0.004 0.000 0.801 63 E CB -0.011 29.705 29.700 0.027 0.000 0.743 63 E HN 0.296 nan 8.360 nan 0.000 0.453 64 Q N -0.758 119.027 119.800 -0.025 0.000 2.050 64 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 64 Q C 1.964 177.916 176.000 -0.080 0.000 0.980 64 Q CA 1.719 57.494 55.803 -0.046 0.000 0.840 64 Q CB -0.524 28.201 28.738 -0.021 0.000 0.898 64 Q HN 0.553 nan 8.270 nan 0.000 0.424 65 W N 1.328 122.379 121.300 -0.415 0.000 2.363 65 W HA -0.267 4.393 4.660 -0.001 0.000 0.296 65 W C 2.159 178.550 176.519 -0.213 0.000 1.212 65 W CA 1.730 58.842 57.345 -0.388 0.000 1.260 65 W CB 0.029 29.189 29.460 -0.500 0.000 1.131 65 W HN 0.126 nan 8.180 nan 0.000 0.530 66 K N 1.138 121.352 120.400 -0.311 0.000 2.032 66 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 66 K C 1.803 178.205 176.600 -0.330 0.000 1.048 66 K CA 2.431 58.500 56.287 -0.363 0.000 0.927 66 K CB -1.300 31.090 32.500 -0.184 0.000 0.712 66 K HN 0.198 nan 8.250 nan 0.000 0.441 67 K N -0.133 120.141 120.400 -0.210 0.000 2.057 67 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 67 K C 2.285 178.777 176.600 -0.181 0.000 1.050 67 K CA 1.431 57.625 56.287 -0.156 0.000 0.935 67 K CB -0.295 32.156 32.500 -0.082 0.000 0.715 67 K HN 0.755 nan 8.250 nan 0.000 0.439 68 E N 1.349 121.437 120.200 -0.187 0.000 2.208 68 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 68 E C 2.047 178.492 176.600 -0.258 0.000 0.988 68 E CA 1.329 57.659 56.400 -0.116 0.000 0.828 68 E CB -0.140 29.596 29.700 0.060 0.000 0.763 68 E HN 0.624 nan 8.360 nan 0.000 0.478 69 Q N 0.005 119.403 119.800 -0.670 0.000 2.482 69 Q HA -0.047 4.292 4.340 -0.001 0.000 0.209 69 Q C 1.173 176.933 176.000 -0.401 0.000 0.961 69 Q CA 0.376 55.676 55.803 -0.838 0.000 0.945 69 Q CB 0.033 27.788 28.738 -1.639 0.000 1.012 69 Q HN 0.233 nan 8.270 nan 0.000 0.515 70 I N 1.902 122.300 120.570 -0.285 0.000 2.493 70 I HA -0.180 3.989 4.170 -0.001 0.000 0.254 70 I C 1.562 177.617 176.117 -0.104 0.000 1.160 70 I CA 1.158 62.356 61.300 -0.169 0.000 1.445 70 I CB -0.738 37.181 38.000 -0.134 0.000 1.086 70 I HN 0.255 nan 8.210 nan 0.000 0.433 71 K N 1.360 121.709 120.400 -0.085 0.000 2.589 71 K HA 0.188 4.507 4.320 -0.001 0.000 0.192 71 K C 0.510 177.108 176.600 -0.004 0.000 1.029 71 K CA 0.201 56.471 56.287 -0.029 0.000 1.031 71 K CB 0.003 32.503 32.500 0.001 0.000 0.821 71 K HN 0.215 nan 8.250 nan 0.000 0.502 72 A N 1.566 124.372 122.820 -0.023 0.000 2.605 72 A HA 0.174 4.493 4.320 -0.001 0.000 0.293 72 A C 0.628 178.212 177.584 -0.000 0.000 1.216 72 A CA -0.706 51.346 52.037 0.024 0.000 0.742 72 A CB 0.843 19.894 19.000 0.085 0.000 1.170 72 A HN 0.035 nan 8.150 nan 0.000 0.443 73 K N 1.201 121.603 120.400 0.004 0.000 2.057 73 K HA -0.064 4.256 4.320 -0.001 0.000 0.206 73 K C 0.902 177.497 176.600 -0.007 0.000 1.050 73 K CA 1.904 58.183 56.287 -0.012 0.000 0.935 73 K CB 0.047 32.541 32.500 -0.011 0.000 0.715 73 K HN 0.777 nan 8.250 nan 0.000 0.439 74 T N -1.889 112.678 114.554 0.021 0.000 2.888 74 T HA 0.239 4.588 4.350 -0.001 0.000 0.284 74 T C 0.663 175.409 174.700 0.076 0.000 1.017 74 T CA -0.975 61.134 62.100 0.016 0.000 1.022 74 T CB 1.471 70.347 68.868 0.014 0.000 1.013 74 T HN 0.031 nan 8.240 nan 0.000 0.465 75 N N 1.143 119.867 118.700 0.039 0.000 2.272 75 N HA -0.152 4.587 4.740 -0.001 0.000 0.185 75 N C 1.970 177.741 175.510 0.435 0.000 1.014 75 N CA 1.025 54.182 53.050 0.177 0.000 0.870 75 N CB -0.292 38.254 38.487 0.099 0.000 0.975 75 N HN 0.741 nan 8.380 nan 0.000 0.433 76 R N 1.731 122.477 120.500 0.409 0.000 2.091 76 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 76 R C 1.637 178.277 176.300 0.567 0.000 1.136 76 R CA 1.544 58.000 56.100 0.593 0.000 0.959 76 R CB -0.062 30.522 30.300 0.473 0.000 0.856 76 R HN 0.258 nan 8.270 nan 0.000 0.437 77 E N 0.358 120.789 120.200 0.384 0.000 2.072 77 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 77 E C 2.038 178.858 176.600 0.367 0.000 0.985 77 E CA 1.435 58.033 56.400 0.330 0.000 0.801 77 E CB 0.045 29.849 29.700 0.174 0.000 0.750 77 E HN 0.369 nan 8.360 nan 0.000 0.452 78 K N 0.147 120.749 120.400 0.335 0.000 2.103 78 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 78 K C 2.012 178.868 176.600 0.426 0.000 1.048 78 K CA 1.065 57.587 56.287 0.391 0.000 0.930 78 K CB -0.222 32.461 32.500 0.305 0.000 0.716 78 K HN 0.079 nan 8.250 nan 0.000 0.444 79 F N 0.883 120.974 119.950 0.234 0.000 2.075 79 F HA -0.228 4.299 4.527 -0.001 0.000 0.297 79 F C 1.972 177.881 175.800 0.182 0.000 1.113 79 F CA 1.342 59.418 58.000 0.126 0.000 1.218 79 F CB -0.618 38.407 39.000 0.043 0.000 0.984 79 F HN -0.049 nan 8.300 nan 0.000 0.472 80 Y N -0.203 120.207 120.300 0.182 0.000 2.102 80 Y HA -0.285 4.264 4.550 -0.001 0.000 0.280 80 Y C 2.359 178.288 175.900 0.047 0.000 1.178 80 Y CA 2.019 60.163 58.100 0.075 0.000 1.146 80 Y CB -0.914 37.640 38.460 0.157 0.000 0.968 80 Y HN 0.209 nan 8.280 nan 0.000 0.504 81 L N -1.337 120.073 121.223 0.311 0.000 2.072 81 L HA -0.194 4.146 4.340 -0.001 0.000 0.205 81 L C 2.083 179.054 176.870 0.169 0.000 1.079 81 L CA 1.695 56.695 54.840 0.267 0.000 0.752 81 L CB -1.346 40.929 42.059 0.359 0.000 0.906 81 L HN 0.285 nan 8.230 nan 0.000 0.436 82 Y N 0.810 121.042 120.300 -0.113 0.000 2.181 82 Y HA -0.254 4.296 4.550 -0.001 0.000 0.288 82 Y C 2.384 178.131 175.900 -0.256 0.000 1.146 82 Y CA 2.041 59.840 58.100 -0.502 0.000 1.164 82 Y CB -0.304 37.650 38.460 -0.842 0.000 0.982 82 Y HN 0.389 nan 8.280 nan 0.000 0.515 83 N N 0.341 118.944 118.700 -0.162 0.000 2.142 83 N HA -0.143 4.596 4.740 -0.001 0.000 0.186 83 N C 1.715 177.164 175.510 -0.103 0.000 1.023 83 N CA 1.588 54.541 53.050 -0.161 0.000 0.852 83 N CB -0.453 37.914 38.487 -0.199 0.000 0.998 83 N HN 0.517 nan 8.380 nan 0.000 0.424 84 E N 0.482 120.666 120.200 -0.028 0.000 2.023 84 E HA -0.144 4.205 4.350 -0.001 0.000 0.196 84 E C 1.809 178.405 176.600 -0.008 0.000 1.003 84 E CA 0.864 57.274 56.400 0.017 0.000 0.809 84 E CB -0.147 29.599 29.700 0.077 0.000 0.755 84 E HN 0.059 nan 8.360 nan 0.000 0.449 85 L N 0.952 122.172 121.223 -0.005 0.000 2.013 85 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 85 L C 2.363 179.221 176.870 -0.019 0.000 1.073 85 L CA 1.695 56.559 54.840 0.040 0.000 0.753 85 L CB -0.837 41.265 42.059 0.072 0.000 0.890 85 L HN 0.026 nan 8.230 nan 0.000 0.432 86 S N -0.767 114.835 115.700 -0.164 0.000 2.383 86 S HA -0.200 4.269 4.470 -0.001 0.000 0.229 86 S C 1.848 176.301 174.600 -0.246 0.000 1.030 86 S CA 1.520 59.544 58.200 -0.294 0.000 1.002 86 S CB -0.442 62.577 63.200 -0.303 0.000 0.829 86 S HN 0.353 nan 8.310 nan 0.000 0.467 87 L N 1.730 122.867 121.223 -0.142 0.000 2.034 87 L HA -0.074 4.265 4.340 -0.001 0.000 0.203 87 L C 2.671 179.514 176.870 -0.045 0.000 1.074 87 L CA 2.180 56.967 54.840 -0.089 0.000 0.748 87 L CB -1.266 40.770 42.059 -0.038 0.000 0.905 87 L HN 0.457 nan 8.230 nan 0.000 0.439 88 T N -3.588 110.957 114.554 -0.015 0.000 2.708 88 T HA -0.216 4.133 4.350 -0.001 0.000 0.266 88 T C 1.856 176.515 174.700 -0.069 0.000 1.037 88 T CA 1.906 64.029 62.100 0.039 0.000 1.146 88 T CB -1.592 67.329 68.868 0.087 0.000 0.865 88 T HN 0.559 nan 8.240 nan 0.000 0.435 89 T N 0.047 114.484 114.554 -0.195 0.000 2.915 89 T HA -0.070 4.280 4.350 -0.001 0.000 0.269 89 T C 1.919 176.242 174.700 -0.628 0.000 1.071 89 T CA 1.282 63.053 62.100 -0.548 0.000 1.132 89 T CB -0.484 68.248 68.868 -0.227 0.000 0.878 89 T HN 0.415 nan 8.240 nan 0.000 0.479 90 E N 0.464 120.433 120.200 -0.385 0.000 2.153 90 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 90 E C 1.791 178.304 176.600 -0.144 0.000 0.988 90 E CA 0.967 57.198 56.400 -0.280 0.000 0.811 90 E CB -0.530 29.008 29.700 -0.271 0.000 0.746 90 E HN 0.746 nan 8.360 nan 0.000 0.466 91 Y N 0.343 120.524 120.300 -0.197 0.000 2.241 91 Y HA -0.283 4.266 4.550 -0.001 0.000 0.286 91 Y C 1.077 177.016 175.900 0.064 0.000 1.166 91 Y CA 2.041 60.114 58.100 -0.044 0.000 1.203 91 Y CB -0.008 38.460 38.460 0.014 0.000 0.977 91 Y HN 0.195 nan 8.280 nan 0.000 0.529 92 Y N -3.503 116.941 120.300 0.240 0.000 2.672 92 Y HA 0.295 4.844 4.550 -0.002 0.000 0.272 92 Y C -1.277 174.723 175.900 0.166 0.000 1.055 92 Y CA -1.639 56.568 58.100 0.178 0.000 1.151 92 Y CB -1.298 37.257 38.460 0.158 0.000 1.190 92 Y HN 0.022 nan 8.280 nan 0.000 0.574 93 Y N 5.034 125.265 120.300 -0.116 0.000 2.404 93 Y HA 0.383 4.932 4.550 -0.001 0.000 0.344 93 Y C -1.496 174.386 175.900 -0.030 0.000 0.970 93 Y CA -2.566 55.469 58.100 -0.108 0.000 1.180 93 Y CB 1.604 39.932 38.460 -0.220 0.000 1.138 93 Y HN 0.083 nan 8.280 nan 0.000 0.510 94 P HA -0.137 nan 4.420 nan 0.000 0.220 94 P C 1.299 178.399 177.300 -0.333 0.000 1.152 94 P CA 1.046 63.999 63.100 -0.245 0.000 0.812 94 P CB 0.520 32.127 31.700 -0.155 0.000 0.792 95 L N -0.700 120.106 121.223 -0.695 0.000 2.465 95 L HA -0.098 4.242 4.340 -0.001 0.000 0.224 95 L C 2.744 179.498 176.870 -0.194 0.000 1.145 95 L CA 0.714 55.300 54.840 -0.423 0.000 0.834 95 L CB -0.549 41.209 42.059 -0.502 0.000 0.944 95 L HN -0.030 nan 8.230 nan 0.000 0.451 96 Q N 0.578 120.266 119.800 -0.187 0.000 2.112 96 Q HA -0.239 4.100 4.340 -0.001 0.000 0.206 96 Q C 1.863 177.859 176.000 -0.006 0.000 0.987 96 Q CA 1.898 57.714 55.803 0.021 0.000 0.858 96 Q CB -0.130 28.632 28.738 0.040 0.000 0.905 96 Q HN 0.463 nan 8.270 nan 0.000 0.420 97 N N -0.491 118.195 118.700 -0.024 0.000 2.142 97 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 97 N C 1.504 177.032 175.510 0.031 0.000 1.023 97 N CA 1.369 54.412 53.050 -0.011 0.000 0.852 97 N CB -0.359 38.119 38.487 -0.014 0.000 0.998 97 N HN 0.374 nan 8.380 nan 0.000 0.424 98 A N 1.313 124.176 122.820 0.070 0.000 1.969 98 A HA -0.027 4.292 4.320 -0.001 0.000 0.218 98 A C 2.303 179.947 177.584 0.100 0.000 1.169 98 A CA 0.687 52.786 52.037 0.104 0.000 0.635 98 A CB -0.507 18.624 19.000 0.219 0.000 0.810 98 A HN 0.166 nan 8.150 nan 0.000 0.445 99 I N 0.028 120.715 120.570 0.195 0.000 2.202 99 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 99 I C 2.113 178.325 176.117 0.158 0.000 1.091 99 I CA 0.804 62.250 61.300 0.243 0.000 1.368 99 I CB -0.332 37.771 38.000 0.172 0.000 1.058 99 I HN 0.213 nan 8.210 nan 0.000 0.410 100 I N 0.842 121.448 120.570 0.061 0.000 2.118 100 I HA -0.337 3.832 4.170 -0.001 0.000 0.241 100 I C 2.547 178.690 176.117 0.043 0.000 1.070 100 I CA 1.728 63.039 61.300 0.018 0.000 1.327 100 I CB -1.543 36.434 38.000 -0.038 0.000 1.034 100 I HN 0.396 nan 8.210 nan 0.000 0.405 101 E N 0.343 120.562 120.200 0.031 0.000 2.058 101 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 101 E C 2.385 178.985 176.600 0.001 0.000 0.997 101 E CA 1.397 57.812 56.400 0.025 0.000 0.801 101 E CB -0.263 29.467 29.700 0.049 0.000 0.746 101 E HN 0.410 nan 8.360 nan 0.000 0.450 102 F N -0.080 119.720 119.950 -0.250 0.000 2.051 102 F HA -0.249 4.277 4.527 -0.001 0.000 0.296 102 F C 2.260 177.979 175.800 -0.136 0.000 1.122 102 F CA 1.889 59.615 58.000 -0.457 0.000 1.201 102 F CB -0.492 38.002 39.000 -0.843 0.000 0.978 102 F HN 0.112 nan 8.300 nan 0.000 0.472 103 Y N 1.361 121.559 120.300 -0.170 0.000 2.097 103 Y HA -0.247 4.302 4.550 -0.002 0.000 0.282 103 Y C 2.215 177.983 175.900 -0.220 0.000 1.152 103 Y CA 1.947 59.920 58.100 -0.212 0.000 1.136 103 Y CB -0.900 37.528 38.460 -0.054 0.000 0.975 103 Y HN 0.128 nan 8.280 nan 0.000 0.498 104 T N -1.096 113.529 114.554 0.119 0.000 4.096 104 T HA 0.054 4.403 4.350 -0.001 0.000 0.241 104 T C 0.543 175.166 174.700 -0.129 0.000 0.869 104 T CA 0.843 62.970 62.100 0.044 0.000 0.909 104 T CB -0.396 68.502 68.868 0.049 0.000 1.260 104 T HN 0.760 nan 8.240 nan 0.000 0.692 105 E N -0.473 119.552 120.200 -0.291 0.000 2.145 105 E HA 0.031 4.380 4.350 -0.001 0.000 0.199 105 E C -0.324 175.816 176.600 -0.766 0.000 1.006 105 E CA -0.214 55.916 56.400 -0.451 0.000 1.418 105 E CB 0.176 29.644 29.700 -0.387 0.000 3.464 105 E HN 0.561 nan 8.360 nan 0.000 1.000 106 Y N -0.059 119.900 120.300 -0.569 0.000 2.682 106 Y HA 0.166 4.715 4.550 -0.001 0.000 0.251 106 Y C 1.075 176.648 175.900 -0.544 0.000 1.172 106 Y CA -0.221 57.558 58.100 -0.534 0.000 1.186 106 Y CB 0.160 38.217 38.460 -0.673 0.000 1.216 106 Y HN 0.219 nan 8.280 nan 0.000 0.540 107 Y N -0.509 119.463 120.300 -0.546 0.000 2.256 107 Y HA -0.129 4.420 4.550 -0.001 0.000 0.288 107 Y C 2.015 177.760 175.900 -0.259 0.000 1.155 107 Y CA 1.440 59.196 58.100 -0.574 0.000 1.203 107 Y CB -0.962 37.175 38.460 -0.538 0.000 0.980 107 Y HN -0.043 nan 8.280 nan 0.000 0.530 108 K N 1.010 121.292 120.400 -0.196 0.000 2.057 108 K HA 0.007 4.326 4.320 -0.001 0.000 0.206 108 K C 1.182 177.734 176.600 -0.079 0.000 1.050 108 K CA 1.413 57.631 56.287 -0.115 0.000 0.935 108 K CB -1.598 30.835 32.500 -0.111 0.000 0.715 108 K HN 0.477 nan 8.250 nan 0.000 0.439 109 T N 1.322 115.835 114.554 -0.069 0.000 2.754 109 T HA 0.293 4.642 4.350 -0.001 0.000 0.282 109 T C 1.592 176.277 174.700 -0.024 0.000 0.923 109 T CA 0.212 62.302 62.100 -0.017 0.000 1.164 109 T CB 0.055 68.953 68.868 0.049 0.000 0.873 109 T HN 0.644 nan 8.240 nan 0.000 0.537 110 N N 2.644 121.336 118.700 -0.014 0.000 2.289 110 N HA -0.186 4.553 4.740 -0.001 0.000 0.184 110 N C 2.239 177.749 175.510 0.000 0.000 1.016 110 N CA 1.654 54.699 53.050 -0.009 0.000 0.872 110 N CB -0.486 38.001 38.487 -0.001 0.000 0.973 110 N HN 0.709 nan 8.380 nan 0.000 0.433 111 S N -0.037 115.667 115.700 0.007 0.000 2.357 111 S HA 0.040 4.509 4.470 -0.001 0.000 0.221 111 S C 2.006 176.613 174.600 0.012 0.000 1.031 111 S CA 1.059 59.266 58.200 0.013 0.000 0.982 111 S CB -0.379 62.832 63.200 0.018 0.000 0.853 111 S HN 0.574 nan 8.310 nan 0.000 0.458 112 I N 2.465 123.037 120.570 0.004 0.000 2.226 112 I HA -0.158 4.012 4.170 -0.001 0.000 0.245 112 I C 2.620 178.729 176.117 -0.013 0.000 1.100 112 I CA 1.555 62.852 61.300 -0.005 0.000 1.374 112 I CB -0.568 37.404 38.000 -0.047 0.000 1.057 112 I HN 0.341 nan 8.210 nan 0.000 0.413 113 N N 0.942 119.616 118.700 -0.044 0.000 2.381 113 N HA -0.164 4.575 4.740 -0.001 0.000 0.182 113 N C 1.817 177.339 175.510 0.020 0.000 1.025 113 N CA 1.472 54.498 53.050 -0.039 0.000 0.888 113 N CB 0.006 38.453 38.487 -0.067 0.000 0.965 113 N HN 0.431 nan 8.380 nan 0.000 0.438 114 E N 1.053 121.265 120.200 0.021 0.000 2.028 114 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 114 E C 1.869 178.496 176.600 0.045 0.000 0.988 114 E CA 1.527 57.946 56.400 0.033 0.000 0.799 114 E CB -0.716 28.999 29.700 0.025 0.000 0.755 114 E HN 0.502 nan 8.360 nan 0.000 0.447 115 K N -0.675 119.753 120.400 0.046 0.000 2.097 115 K HA 0.098 4.417 4.320 -0.001 0.000 0.205 115 K C 2.445 179.090 176.600 0.076 0.000 1.050 115 K CA 1.318 57.638 56.287 0.055 0.000 0.938 115 K CB -0.128 32.404 32.500 0.052 0.000 0.718 115 K HN 0.304 nan 8.250 nan 0.000 0.442 116 M N 0.822 120.478 119.600 0.095 0.000 2.358 116 M HA -0.143 4.337 4.480 -0.001 0.000 0.264 116 M C 1.166 177.545 176.300 0.131 0.000 1.064 116 M CA 1.261 56.642 55.300 0.136 0.000 1.093 116 M CB -0.271 32.431 32.600 0.170 0.000 1.401 116 M HN 0.127 nan 8.290 nan 0.000 0.440 117 N N 0.785 119.549 118.700 0.106 0.000 2.220 117 N HA -0.066 4.673 4.740 -0.001 0.000 0.182 117 N C 2.034 177.598 175.510 0.091 0.000 1.023 117 N CA 1.870 54.981 53.050 0.101 0.000 0.856 117 N CB -0.440 38.098 38.487 0.085 0.000 0.997 117 N HN 0.276 nan 8.380 nan 0.000 0.429 118 K N 0.647 121.093 120.400 0.076 0.000 2.218 118 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 118 K C 1.897 178.546 176.600 0.081 0.000 1.046 118 K CA 1.186 57.515 56.287 0.070 0.000 0.933 118 K CB -0.993 31.541 32.500 0.056 0.000 0.728 118 K HN 0.108 nan 8.250 nan 0.000 0.454 119 L N 0.377 121.653 121.223 0.087 0.000 2.068 119 L HA 0.044 4.383 4.340 -0.001 0.000 0.204 119 L C 2.783 179.724 176.870 0.117 0.000 1.076 119 L CA 2.260 57.153 54.840 0.089 0.000 0.753 119 L CB -0.343 41.761 42.059 0.075 0.000 0.910 119 L HN 0.611 nan 8.230 nan 0.000 0.439 120 Q N -0.815 119.061 119.800 0.126 0.000 2.119 120 Q HA -0.209 4.130 4.340 -0.001 0.000 0.201 120 Q C 1.827 177.945 176.000 0.197 0.000 0.972 120 Q CA 1.643 57.548 55.803 0.169 0.000 0.847 120 Q CB -0.020 28.805 28.738 0.146 0.000 0.903 120 Q HN 0.467 nan 8.270 nan 0.000 0.433 121 N N 0.647 119.434 118.700 0.145 0.000 2.137 121 N HA -0.174 4.565 4.740 -0.001 0.000 0.190 121 N C 1.295 176.891 175.510 0.144 0.000 1.017 121 N CA 1.438 54.565 53.050 0.128 0.000 0.859 121 N CB -0.094 38.447 38.487 0.091 0.000 1.002 121 N HN 0.336 nan 8.380 nan 0.000 0.428 122 K N -0.331 120.164 120.400 0.157 0.000 2.057 122 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 122 K C 1.893 178.647 176.600 0.258 0.000 1.050 122 K CA 0.824 57.216 56.287 0.175 0.000 0.935 122 K CB -0.357 32.241 32.500 0.162 0.000 0.715 122 K HN 0.216 nan 8.250 nan 0.000 0.439 123 Y N 2.091 122.486 120.300 0.158 0.000 2.181 123 Y HA -0.156 4.393 4.550 -0.001 0.000 0.288 123 Y C 1.861 177.924 175.900 0.271 0.000 1.146 123 Y CA 1.042 59.272 58.100 0.216 0.000 1.164 123 Y CB -0.336 38.209 38.460 0.141 0.000 0.982 123 Y HN -0.056 nan 8.280 nan 0.000 0.515 124 I N -0.060 120.607 120.570 0.160 0.000 2.394 124 I HA -0.277 3.892 4.170 -0.001 0.000 0.251 124 I C 1.762 177.983 176.117 0.173 0.000 1.136 124 I CA 1.357 62.738 61.300 0.136 0.000 1.425 124 I CB -0.429 37.659 38.000 0.146 0.000 1.079 124 I HN 0.133 nan 8.210 nan 0.000 0.425 125 D N 1.353 121.836 120.400 0.137 0.000 2.182 125 D HA -0.172 4.467 4.640 -0.001 0.000 0.201 125 D C 2.287 178.641 176.300 0.091 0.000 0.986 125 D CA 1.473 55.544 54.000 0.118 0.000 0.847 125 D CB -0.159 40.686 40.800 0.075 0.000 0.942 125 D HN 0.359 nan 8.370 nan 0.000 0.467 126 A N 0.110 122.911 122.820 -0.031 0.000 1.908 126 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 126 A C 2.020 179.389 177.584 -0.358 0.000 1.181 126 A CA 1.252 53.119 52.037 -0.282 0.000 0.627 126 A CB -0.985 17.577 19.000 -0.729 0.000 0.818 126 A HN 0.247 nan 8.150 nan 0.000 0.445 127 Y N -1.334 118.848 120.300 -0.197 0.000 2.184 127 Y HA -0.177 4.373 4.550 -0.001 0.000 0.290 127 Y C 2.558 178.474 175.900 0.027 0.000 1.129 127 Y CA 1.486 59.494 58.100 -0.155 0.000 1.144 127 Y CB -0.664 37.801 38.460 0.007 0.000 0.995 127 Y HN 0.519 nan 8.280 nan 0.000 0.513 128 H N 0.091 119.316 119.070 0.258 0.000 2.321 128 H HA -0.187 4.369 4.556 -0.001 0.000 0.295 128 H C 2.184 177.630 175.328 0.197 0.000 1.102 128 H CA 2.241 58.446 56.048 0.262 0.000 1.266 128 H CB -0.323 29.543 29.762 0.173 0.000 1.363 128 H HN 0.199 nan 8.280 nan 0.000 0.492 129 V N 1.261 121.352 119.914 0.295 0.000 2.237 129 V HA -0.267 3.853 4.120 -0.001 0.000 0.245 129 V C 3.006 179.185 176.094 0.142 0.000 1.046 129 V CA 1.926 64.349 62.300 0.204 0.000 1.007 129 V CB -0.693 31.201 31.823 0.118 0.000 0.638 129 V HN 0.328 nan 8.190 nan 0.000 0.445 130 I N -0.842 119.759 120.570 0.050 0.000 2.145 130 I HA -0.322 3.847 4.170 -0.001 0.000 0.244 130 I C 2.315 178.559 176.117 0.212 0.000 1.075 130 I CA 2.000 63.326 61.300 0.042 0.000 1.332 130 I CB -0.409 37.508 38.000 -0.139 0.000 1.033 130 I HN 0.221 nan 8.210 nan 0.000 0.410 131 F N 0.649 120.767 119.950 0.280 0.000 2.163 131 F HA -0.148 4.378 4.527 -0.002 0.000 0.297 131 F C 2.520 178.513 175.800 0.321 0.000 1.094 131 F CA 1.370 59.562 58.000 0.320 0.000 1.290 131 F CB -0.814 38.185 39.000 -0.000 0.000 1.017 131 F HN -0.055 nan 8.300 nan 0.000 0.483 132 K N 0.426 121.004 120.400 0.297 0.000 2.032 132 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 132 K C 1.916 178.613 176.600 0.162 0.000 1.048 132 K CA 1.760 58.157 56.287 0.184 0.000 0.927 132 K CB -0.068 32.530 32.500 0.163 0.000 0.712 132 K HN 0.111 nan 8.250 nan 0.000 0.441 133 E N -0.338 119.951 120.200 0.148 0.000 2.150 133 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 133 E C 2.070 178.652 176.600 -0.030 0.000 0.985 133 E CA 1.164 57.598 56.400 0.057 0.000 0.814 133 E CB -0.253 29.474 29.700 0.045 0.000 0.752 133 E HN 0.572 nan 8.360 nan 0.000 0.466 134 G N 1.911 110.718 108.800 0.012 0.000 2.422 134 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.218 134 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.218 134 G C 1.539 176.060 174.900 -0.631 0.000 1.146 134 G CA 0.540 45.294 45.100 -0.577 0.000 0.769 134 G HN 0.162 nan 8.290 nan 0.000 0.547 135 N N 0.469 119.112 118.700 -0.095 0.000 2.058 135 N HA -0.076 4.664 4.740 -0.001 0.000 0.191 135 N C 1.906 177.369 175.510 -0.079 0.000 1.037 135 N CA 0.739 53.774 53.050 -0.025 0.000 0.848 135 N CB -0.501 38.055 38.487 0.115 0.000 1.021 135 N HN 0.114 nan 8.380 nan 0.000 0.422 136 L N 0.834 122.026 121.223 -0.050 0.000 2.633 136 L HA -0.046 4.293 4.340 -0.001 0.000 0.235 136 L C 0.379 177.199 176.870 -0.084 0.000 1.163 136 L CA 1.210 56.023 54.840 -0.047 0.000 0.859 136 L CB -0.902 41.147 42.059 -0.018 0.000 0.973 136 L HN 0.146 nan 8.230 nan 0.000 0.451 137 N N -1.060 117.550 118.700 -0.150 0.000 2.197 137 N HA 0.289 5.028 4.740 -0.001 0.000 0.228 137 N C 1.086 176.481 175.510 -0.191 0.000 1.212 137 N CA 0.572 53.526 53.050 -0.161 0.000 0.883 137 N CB 0.763 39.142 38.487 -0.181 0.000 1.107 137 N HN 0.118 nan 8.380 nan 0.000 0.519 138 G N 0.989 109.673 108.800 -0.193 0.000 2.283 138 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.280 138 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.280 138 G C 0.761 175.531 174.900 -0.217 0.000 1.029 138 G CA 0.625 45.629 45.100 -0.161 0.000 0.840 138 G HN 0.464 nan 8.290 nan 0.000 0.505 139 E N -1.949 117.982 120.200 -0.447 0.000 2.216 139 E HA 0.141 4.490 4.350 -0.001 0.000 0.192 139 E C 1.039 177.496 176.600 -0.239 0.000 0.988 139 E CA 1.292 57.381 56.400 -0.518 0.000 0.834 139 E CB 0.129 29.182 29.700 -1.079 0.000 0.772 139 E HN 0.925 nan 8.360 nan 0.000 0.479 140 W N -1.383 119.928 121.300 0.018 0.000 2.881 140 W HA 0.459 5.118 4.660 -0.001 0.000 0.380 140 W C -1.186 175.325 176.519 -0.013 0.000 1.170 140 W CA -1.096 56.248 57.345 -0.002 0.000 1.171 140 W CB 0.563 30.023 29.460 -0.000 0.000 1.464 140 W HN -0.335 nan 8.180 nan 0.000 0.574 141 S N 1.074 116.956 115.700 0.304 0.000 2.774 141 S HA 0.713 5.182 4.470 -0.001 0.000 0.297 141 S C -1.456 173.201 174.600 0.096 0.000 1.143 141 S CA -0.456 57.846 58.200 0.170 0.000 1.090 141 S CB -0.299 62.945 63.200 0.073 0.000 1.019 141 S HN 0.441 nan 8.310 nan 0.000 0.482 142 I N 5.115 125.739 120.570 0.091 0.000 2.410 142 I HA 0.332 4.502 4.170 -0.001 0.000 0.286 142 I C 0.569 176.663 176.117 -0.039 0.000 1.009 142 I CA -0.804 60.462 61.300 -0.058 0.000 1.111 142 I CB 1.912 39.785 38.000 -0.211 0.000 1.262 142 I HN 0.691 nan 8.210 nan 0.000 0.443 143 N N 3.068 121.737 118.700 -0.052 0.000 2.446 143 N HA -0.096 4.643 4.740 -0.001 0.000 0.179 143 N C 0.139 175.621 175.510 -0.047 0.000 1.054 143 N CA 0.258 53.288 53.050 -0.034 0.000 0.905 143 N CB 0.008 38.479 38.487 -0.027 0.000 0.973 143 N HN 0.552 nan 8.380 nan 0.000 0.448 144 D N 0.030 120.379 120.400 -0.086 0.000 3.018 144 D HA 0.143 4.782 4.640 -0.001 0.000 0.331 144 D C 0.626 176.847 176.300 -0.132 0.000 1.334 144 D CA -0.667 53.281 54.000 -0.086 0.000 0.900 144 D CB 0.278 41.026 40.800 -0.087 0.000 1.059 144 D HN -0.074 nan 8.370 nan 0.000 0.498 145 V N 1.390 121.226 119.914 -0.131 0.000 2.332 145 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 145 V C 1.942 177.956 176.094 -0.133 0.000 1.055 145 V CA 1.924 64.099 62.300 -0.210 0.000 1.038 145 V CB -0.756 30.910 31.823 -0.261 0.000 0.651 145 V HN 0.318 nan 8.190 nan 0.000 0.450 146 N N 0.352 119.053 118.700 0.002 0.000 2.104 146 N HA -0.170 4.569 4.740 -0.001 0.000 0.190 146 N C 1.856 177.397 175.510 0.053 0.000 1.024 146 N CA 1.674 54.801 53.050 0.128 0.000 0.853 146 N CB -0.439 38.135 38.487 0.144 0.000 1.008 146 N HN 0.505 nan 8.380 nan 0.000 0.424 147 A N 0.361 123.175 122.820 -0.011 0.000 1.845 147 A HA -0.090 4.229 4.320 -0.001 0.000 0.215 147 A C 2.324 179.875 177.584 -0.056 0.000 1.195 147 A CA 1.413 53.434 52.037 -0.028 0.000 0.616 147 A CB -0.972 17.999 19.000 -0.048 0.000 0.832 147 A HN 0.106 nan 8.150 nan 0.000 0.443 148 V N 0.297 120.116 119.914 -0.158 0.000 2.568 148 V HA -0.224 3.895 4.120 -0.001 0.000 0.253 148 V C 2.721 178.735 176.094 -0.133 0.000 1.072 148 V CA 2.202 64.359 62.300 -0.239 0.000 1.084 148 V CB -0.863 30.588 31.823 -0.620 0.000 0.676 148 V HN 0.546 nan 8.190 nan 0.000 0.469 149 S N -0.384 115.300 115.700 -0.026 0.000 2.355 149 S HA -0.189 4.280 4.470 -0.001 0.000 0.222 149 S C 2.005 176.630 174.600 0.041 0.000 1.031 149 S CA 1.417 59.736 58.200 0.199 0.000 0.993 149 S CB -0.245 63.139 63.200 0.306 0.000 0.859 149 S HN 0.600 nan 8.310 nan 0.000 0.453 150 K N 0.716 121.140 120.400 0.040 0.000 2.097 150 K HA 0.013 4.333 4.320 -0.001 0.000 0.206 150 K C 1.953 178.539 176.600 -0.022 0.000 1.049 150 K CA 1.046 57.344 56.287 0.019 0.000 0.933 150 K CB -0.302 32.221 32.500 0.039 0.000 0.717 150 K HN 0.354 nan 8.250 nan 0.000 0.442 151 I N 0.811 121.378 120.570 -0.006 0.000 2.202 151 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 151 I C 2.547 178.625 176.117 -0.066 0.000 1.091 151 I CA 1.001 62.318 61.300 0.027 0.000 1.368 151 I CB -0.428 37.654 38.000 0.136 0.000 1.058 151 I HN 0.129 nan 8.210 nan 0.000 0.410 152 A N 0.994 123.698 122.820 -0.193 0.000 1.865 152 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 152 A C 2.579 179.792 177.584 -0.618 0.000 1.191 152 A CA 2.101 53.840 52.037 -0.496 0.000 0.623 152 A CB -1.055 17.628 19.000 -0.529 0.000 0.826 152 A HN 0.428 nan 8.150 nan 0.000 0.444 153 A N 0.255 122.628 122.820 -0.744 0.000 1.884 153 A HA -0.268 4.052 4.320 -0.001 0.000 0.219 153 A C 1.926 179.467 177.584 -0.071 0.000 1.197 153 A CA 2.109 53.912 52.037 -0.390 0.000 0.637 153 A CB -0.717 18.161 19.000 -0.203 0.000 0.827 153 A HN 0.590 nan 8.150 nan 0.000 0.450 154 N N -0.119 118.535 118.700 -0.076 0.000 2.300 154 N HA 0.029 4.768 4.740 -0.001 0.000 0.179 154 N C 1.855 177.319 175.510 -0.076 0.000 1.016 154 N CA 1.255 54.286 53.050 -0.030 0.000 0.876 154 N CB -0.540 37.944 38.487 -0.004 0.000 0.979 154 N HN 0.484 nan 8.380 nan 0.000 0.432 155 A N 0.950 123.688 122.820 -0.138 0.000 1.877 155 A HA -0.080 4.240 4.320 -0.001 0.000 0.216 155 A C 2.460 179.814 177.584 -0.384 0.000 1.186 155 A CA 1.328 53.224 52.037 -0.235 0.000 0.620 155 A CB -0.816 18.043 19.000 -0.234 0.000 0.822 155 A HN 0.080 nan 8.150 nan 0.000 0.443 156 V N 1.122 120.809 119.914 -0.377 0.000 2.343 156 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 156 V C 2.292 178.276 176.094 -0.184 0.000 1.051 156 V CA 2.054 64.162 62.300 -0.319 0.000 1.036 156 V CB -1.026 30.711 31.823 -0.143 0.000 0.654 156 V HN 0.548 nan 8.190 nan 0.000 0.451 157 N N 1.038 119.676 118.700 -0.103 0.000 2.104 157 N HA -0.147 4.592 4.740 -0.001 0.000 0.190 157 N C 1.936 177.338 175.510 -0.181 0.000 1.024 157 N CA 1.791 54.758 53.050 -0.139 0.000 0.853 157 N CB -0.767 37.654 38.487 -0.109 0.000 1.008 157 N HN 0.533 nan 8.380 nan 0.000 0.424 158 G N 1.403 110.151 108.800 -0.088 0.000 2.446 158 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 158 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 158 G C 1.675 176.605 174.900 0.050 0.000 1.168 158 G CA 0.509 45.667 45.100 0.096 0.000 0.771 158 G HN 0.288 nan 8.290 nan 0.000 0.551 159 I N 0.313 120.830 120.570 -0.089 0.000 2.315 159 I HA -0.131 4.038 4.170 -0.001 0.000 0.248 159 I C 2.708 178.775 176.117 -0.083 0.000 1.117 159 I CA 0.343 61.587 61.300 -0.092 0.000 1.404 159 I CB -0.144 37.732 38.000 -0.205 0.000 1.071 159 I HN 0.029 nan 8.210 nan 0.000 0.419 160 V N 0.210 120.041 119.914 -0.138 0.000 2.358 160 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 160 V C 2.381 178.374 176.094 -0.168 0.000 1.047 160 V CA 2.360 64.574 62.300 -0.143 0.000 1.035 160 V CB -0.664 31.046 31.823 -0.190 0.000 0.658 160 V HN 0.445 nan 8.190 nan 0.000 0.452 161 T N -0.763 113.612 114.554 -0.300 0.000 2.976 161 T HA 0.078 4.427 4.350 -0.001 0.000 0.257 161 T C 1.251 175.687 174.700 -0.439 0.000 1.051 161 T CA 0.966 62.775 62.100 -0.485 0.000 1.141 161 T CB -0.185 68.170 68.868 -0.855 0.000 0.881 161 T HN 0.420 nan 8.240 nan 0.000 0.461 162 F N 1.196 121.113 119.950 -0.055 0.000 2.660 162 F HA 0.231 4.757 4.527 -0.002 0.000 0.302 162 F C 2.070 177.864 175.800 -0.009 0.000 1.103 162 F CA -0.157 57.818 58.000 -0.040 0.000 1.340 162 F CB 0.067 39.036 39.000 -0.052 0.000 1.048 162 F HN 0.074 nan 8.300 nan 0.000 0.551 163 T N -2.614 112.017 114.554 0.128 0.000 3.053 163 T HA -0.054 4.295 4.350 -0.001 0.000 0.236 163 T C 1.475 176.250 174.700 0.125 0.000 0.996 163 T CA 0.540 62.703 62.100 0.106 0.000 1.185 163 T CB -0.361 68.546 68.868 0.066 0.000 0.892 163 T HN 0.263 nan 8.240 nan 0.000 0.432 164 H N 1.014 120.077 119.070 -0.011 0.000 1.628 164 H HA -0.371 4.184 4.556 -0.001 0.000 0.093 164 H C 2.150 177.488 175.328 0.017 0.000 0.918 164 H CA 3.224 59.251 56.048 -0.035 0.000 1.882 164 H CB -0.858 28.845 29.762 -0.098 0.000 2.234 164 H HN 0.554 nan 8.280 nan 0.000 0.956 165 E N 2.707 122.998 120.200 0.152 0.000 2.164 165 E HA -0.234 4.116 4.350 -0.001 0.000 0.206 165 E C 1.404 178.044 176.600 0.067 0.000 1.032 165 E CA 2.010 58.470 56.400 0.100 0.000 0.832 165 E CB -0.524 29.225 29.700 0.082 0.000 0.742 165 E HN 0.810 nan 8.360 nan 0.000 0.460 166 Q N 0.723 120.559 119.800 0.059 0.000 2.317 166 Q HA 0.274 4.613 4.340 -0.001 0.000 0.229 166 Q C 0.194 176.222 176.000 0.048 0.000 0.984 166 Q CA -0.426 55.406 55.803 0.049 0.000 0.911 166 Q CB 0.586 29.352 28.738 0.048 0.000 1.217 166 Q HN 0.719 nan 8.270 nan 0.000 0.501 167 N N 0.714 119.436 118.700 0.036 0.000 2.503 167 N HA -0.023 4.716 4.740 -0.001 0.000 0.267 167 N C 0.489 176.002 175.510 0.006 0.000 1.214 167 N CA -0.159 52.904 53.050 0.020 0.000 0.959 167 N CB 1.059 39.551 38.487 0.007 0.000 1.142 167 N HN 0.636 nan 8.380 nan 0.000 0.455 168 I N 1.482 122.025 120.570 -0.046 0.000 2.335 168 I HA -0.253 3.916 4.170 -0.001 0.000 0.251 168 I C 1.774 177.868 176.117 -0.037 0.000 1.129 168 I CA 1.199 62.449 61.300 -0.083 0.000 1.402 168 I CB -0.438 37.406 38.000 -0.261 0.000 1.069 168 I HN 0.537 nan 8.210 nan 0.000 0.424 169 N N 0.101 118.785 118.700 -0.026 0.000 2.106 169 N HA -0.216 4.524 4.740 -0.001 0.000 0.188 169 N C 1.823 177.342 175.510 0.016 0.000 1.029 169 N CA 1.373 54.420 53.050 -0.005 0.000 0.848 169 N CB -0.169 38.315 38.487 -0.004 0.000 1.007 169 N HN 0.372 nan 8.380 nan 0.000 0.423 170 E N 1.918 122.130 120.200 0.019 0.000 2.077 170 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 170 E C 1.889 178.513 176.600 0.041 0.000 0.989 170 E CA 1.269 57.688 56.400 0.032 0.000 0.800 170 E CB -0.024 29.695 29.700 0.031 0.000 0.746 170 E HN 0.237 nan 8.360 nan 0.000 0.452 171 R N -0.190 120.333 120.500 0.038 0.000 2.096 171 R HA -0.060 4.279 4.340 -0.001 0.000 0.235 171 R C 2.547 178.874 176.300 0.046 0.000 1.127 171 R CA 1.544 57.670 56.100 0.043 0.000 0.968 171 R CB -0.420 29.909 30.300 0.050 0.000 0.861 171 R HN 0.300 nan 8.270 nan 0.000 0.440 172 I N 1.144 121.740 120.570 0.042 0.000 2.252 172 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 172 I C 3.048 179.209 176.117 0.074 0.000 1.102 172 I CA 1.649 62.981 61.300 0.052 0.000 1.385 172 I CB -0.461 37.563 38.000 0.041 0.000 1.064 172 I HN 0.227 nan 8.210 nan 0.000 0.414 173 K N 1.269 121.709 120.400 0.067 0.000 2.009 173 K HA -0.154 4.165 4.320 -0.001 0.000 0.210 173 K C 1.890 178.552 176.600 0.103 0.000 1.049 173 K CA 1.631 57.967 56.287 0.081 0.000 0.929 173 K CB -1.405 31.133 32.500 0.064 0.000 0.714 173 K HN 0.299 nan 8.250 nan 0.000 0.440 174 L N -0.808 120.470 121.223 0.091 0.000 1.989 174 L HA -0.214 4.125 4.340 -0.001 0.000 0.211 174 L C 2.970 179.925 176.870 0.141 0.000 1.071 174 L CA 1.985 56.888 54.840 0.106 0.000 0.749 174 L CB -0.428 41.678 42.059 0.080 0.000 0.890 174 L HN 0.511 nan 8.230 nan 0.000 0.431 175 M N 0.455 120.122 119.600 0.112 0.000 2.082 175 M HA -0.238 4.241 4.480 -0.001 0.000 0.258 175 M C 1.933 178.352 176.300 0.200 0.000 1.069 175 M CA 1.857 57.232 55.300 0.125 0.000 1.102 175 M CB -0.667 31.970 32.600 0.061 0.000 1.336 175 M HN 0.151 nan 8.290 nan 0.000 0.404 176 N N -0.037 118.780 118.700 0.196 0.000 2.223 176 N HA -0.165 4.574 4.740 -0.001 0.000 0.185 176 N C 1.682 177.365 175.510 0.288 0.000 1.016 176 N CA 1.229 54.453 53.050 0.290 0.000 0.863 176 N CB -0.402 38.256 38.487 0.285 0.000 0.983 176 N HN 0.314 nan 8.380 nan 0.000 0.429 177 K N 0.967 121.500 120.400 0.222 0.000 2.057 177 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 177 K C 1.849 178.561 176.600 0.186 0.000 1.050 177 K CA 0.736 57.138 56.287 0.193 0.000 0.935 177 K CB -0.715 31.880 32.500 0.157 0.000 0.715 177 K HN 0.131 nan 8.250 nan 0.000 0.439 178 F N 0.715 120.715 119.950 0.085 0.000 2.102 178 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 178 F C 1.934 177.795 175.800 0.103 0.000 1.105 178 F CA 1.859 59.910 58.000 0.086 0.000 1.239 178 F CB -0.728 38.296 39.000 0.041 0.000 0.991 178 F HN -0.006 nan 8.300 nan 0.000 0.474 179 S N 0.081 115.745 115.700 -0.060 0.000 2.387 179 S HA -0.308 4.162 4.470 -0.001 0.000 0.230 179 S C 1.988 176.407 174.600 -0.301 0.000 1.035 179 S CA 1.591 59.616 58.200 -0.292 0.000 1.014 179 S CB -0.532 62.332 63.200 -0.561 0.000 0.836 179 S HN 0.629 nan 8.310 nan 0.000 0.466 180 Q N 0.424 120.154 119.800 -0.117 0.000 2.020 180 Q HA -0.038 4.301 4.340 -0.001 0.000 0.198 180 Q C 2.143 178.151 176.000 0.013 0.000 0.974 180 Q CA 1.250 57.096 55.803 0.072 0.000 0.829 180 Q CB -0.197 28.677 28.738 0.227 0.000 0.894 180 Q HN 0.511 nan 8.270 nan 0.000 0.433 181 I N 0.259 120.816 120.570 -0.022 0.000 2.208 181 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 181 I C 2.173 178.223 176.117 -0.112 0.000 1.097 181 I CA 1.230 62.505 61.300 -0.042 0.000 1.363 181 I CB -0.302 37.692 38.000 -0.010 0.000 1.051 181 I HN 0.248 nan 8.210 nan 0.000 0.413 182 F N 0.757 120.466 119.950 -0.402 0.000 2.075 182 F HA -0.232 4.294 4.527 -0.001 0.000 0.297 182 F C 2.186 177.797 175.800 -0.315 0.000 1.113 182 F CA 1.511 59.254 58.000 -0.428 0.000 1.218 182 F CB -0.092 38.490 39.000 -0.697 0.000 0.984 182 F HN -0.104 nan 8.300 nan 0.000 0.472 183 L N 0.598 121.774 121.223 -0.078 0.000 2.275 183 L HA -0.205 4.135 4.340 -0.001 0.000 0.215 183 L C 2.105 178.921 176.870 -0.090 0.000 1.119 183 L CA 1.354 56.113 54.840 -0.136 0.000 0.790 183 L CB -1.380 40.668 42.059 -0.019 0.000 0.919 183 L HN 0.285 nan 8.230 nan 0.000 0.443 184 N N -0.491 118.166 118.700 -0.072 0.000 2.300 184 N HA -0.106 4.633 4.740 -0.001 0.000 0.179 184 N C 1.717 177.162 175.510 -0.108 0.000 1.016 184 N CA 1.054 54.076 53.050 -0.046 0.000 0.876 184 N CB 0.161 38.639 38.487 -0.015 0.000 0.979 184 N HN 0.400 nan 8.380 nan 0.000 0.432 185 G N 0.625 109.301 108.800 -0.206 0.000 2.650 185 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.214 185 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.214 185 G C 1.549 176.272 174.900 -0.295 0.000 1.136 185 G CA -0.052 44.896 45.100 -0.255 0.000 0.789 185 G HN 0.224 nan 8.290 nan 0.000 0.536 186 L N 0.779 121.813 121.223 -0.314 0.000 2.418 186 L HA 0.119 4.459 4.340 -0.001 0.000 0.218 186 L C 1.421 178.223 176.870 -0.113 0.000 1.125 186 L CA -0.133 54.536 54.840 -0.285 0.000 0.835 186 L CB -0.207 41.619 42.059 -0.388 0.000 0.953 186 L HN 0.078 nan 8.230 nan 0.000 0.454 187 S N 0.000 115.664 115.700 -0.061 0.000 2.498 187 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 187 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 187 S CB 0.000 63.212 63.200 0.019 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517