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 1o9i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKHTRKLQY NAKPDRSDPI MARRLQESLG GQWGETTGMM SFLSQGWAST DATA SEQUENCE GAEKYKDLLL DTGTEEMAHV EMISTMIGYL LEDAPFGPED LKRDPSLATT DATA SEQUENCE MAGMDPEHSL VHGLNASLNN PNGAAWNAGY VTSSGNLVAD MRFNVVRESE DATA SEQUENCE ARLQVSRLYS MTEDEGVRDM LKFLLARETQ HQLQFMKAQE ELEEKYGIIV DATA SEQUENCE PGDMKEIEHS EFSHVLMNFS DGDGSKAFEG QVAKDGEKFT YQENPEAMGG DATA SEQUENCE IPHIKPGDPR LHNHQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.134 176.300 -0.277 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 F N 1.817 121.820 119.950 0.089 0.000 2.556 2 F HA 0.742 5.285 4.527 0.027 0.000 0.327 2 F C -0.152 175.697 175.800 0.083 0.000 1.059 2 F CA -0.627 57.430 58.000 0.095 0.000 0.953 2 F CB 1.611 40.676 39.000 0.109 0.000 1.227 2 F HN 0.252 nan 8.300 nan 0.000 0.478 3 K N 0.342 120.910 120.400 0.280 0.000 2.395 3 K HA 0.370 4.705 4.320 0.026 0.000 0.247 3 K C -1.493 175.254 176.600 0.244 0.000 0.973 3 K CA -0.713 55.699 56.287 0.208 0.000 0.828 3 K CB 2.377 34.953 32.500 0.126 0.000 1.272 3 K HN 0.761 nan 8.250 nan 0.000 0.439 4 H N 0.050 119.175 119.070 0.092 0.000 2.637 4 H HA 0.370 4.942 4.556 0.026 0.000 0.363 4 H C -1.349 174.010 175.328 0.052 0.000 1.131 4 H CA -0.177 55.913 56.048 0.071 0.000 1.183 4 H CB 2.301 32.093 29.762 0.051 0.000 1.637 4 H HN 0.539 nan 8.280 nan 0.000 0.531 5 T N 3.142 117.363 114.554 -0.554 0.000 2.856 5 T HA 0.258 4.623 4.350 0.026 0.000 0.283 5 T C 1.075 175.332 174.700 -0.740 0.000 1.008 5 T CA -0.728 61.098 62.100 -0.455 0.000 0.997 5 T CB 1.052 69.804 68.868 -0.194 0.000 0.992 5 T HN 0.648 nan 8.240 nan 0.000 0.454 6 R N 2.111 122.414 120.500 -0.329 0.000 2.189 6 R HA 0.076 4.431 4.340 0.026 0.000 0.223 6 R C 0.423 176.669 176.300 -0.090 0.000 1.092 6 R CA 0.700 56.724 56.100 -0.127 0.000 0.989 6 R CB -0.145 30.154 30.300 -0.002 0.000 0.876 6 R HN 0.578 nan 8.270 nan 0.000 0.457 7 K N 1.509 121.845 120.400 -0.106 0.000 2.412 7 K HA 0.114 4.450 4.320 0.026 0.000 0.281 7 K C 0.136 176.710 176.600 -0.044 0.000 1.027 7 K CA -0.091 56.161 56.287 -0.059 0.000 0.989 7 K CB 0.625 33.093 32.500 -0.053 0.000 0.935 7 K HN -0.045 nan 8.250 nan 0.000 0.475 8 L N 2.672 123.887 121.223 -0.013 0.000 2.452 8 L HA -0.029 4.326 4.340 0.026 0.000 0.267 8 L C 2.056 178.933 176.870 0.011 0.000 1.188 8 L CA 0.090 54.940 54.840 0.017 0.000 0.821 8 L CB 0.386 42.456 42.059 0.019 0.000 1.102 8 L HN 0.753 nan 8.230 nan 0.000 0.470 9 Q N 1.495 121.336 119.800 0.069 0.000 2.096 9 Q HA -0.169 4.186 4.340 0.026 0.000 0.204 9 Q C -0.543 175.443 176.000 -0.023 0.000 0.982 9 Q CA 1.672 57.527 55.803 0.086 0.000 0.850 9 Q CB 0.284 29.162 28.738 0.234 0.000 0.901 9 Q HN 0.588 nan 8.270 nan 0.000 0.422 10 Y N -0.819 119.316 120.300 -0.275 0.000 2.638 10 Y HA 0.261 4.827 4.550 0.025 0.000 0.335 10 Y C -1.219 174.527 175.900 -0.256 0.000 1.155 10 Y CA -1.435 56.373 58.100 -0.486 0.000 1.046 10 Y CB 1.027 38.682 38.460 -1.343 0.000 1.303 10 Y HN -0.004 nan 8.280 nan 0.000 0.460 11 N N 1.769 119.996 118.700 -0.788 0.000 2.356 11 N HA 0.383 5.138 4.740 0.026 0.000 0.252 11 N C -0.705 174.751 175.510 -0.090 0.000 1.241 11 N CA 1.179 53.983 53.050 -0.411 0.000 0.861 11 N CB 0.664 38.822 38.487 -0.549 0.000 1.075 11 N HN 0.674 nan 8.380 nan 0.000 0.461 12 A N 1.848 124.656 122.820 -0.019 0.000 3.045 12 A HA 0.212 4.548 4.320 0.026 0.000 0.244 12 A C -0.163 177.472 177.584 0.085 0.000 0.917 12 A CA -0.484 51.598 52.037 0.075 0.000 1.075 12 A CB -0.018 19.054 19.000 0.120 0.000 1.202 12 A HN 0.543 nan 8.150 nan 0.000 0.486 13 K N 1.760 122.111 120.400 -0.082 0.000 2.426 13 K HA 0.571 4.906 4.320 0.026 0.000 0.254 13 K C -3.120 173.330 176.600 -0.250 0.000 0.936 13 K CA -1.986 54.086 56.287 -0.358 0.000 0.801 13 K CB 2.652 34.809 32.500 -0.572 0.000 1.139 13 K HN 0.224 nan 8.250 nan 0.000 0.424 14 P HA 0.176 nan 4.420 nan 0.000 0.279 14 P C -0.522 176.690 177.300 -0.147 0.000 1.252 14 P CA -0.248 62.779 63.100 -0.121 0.000 0.811 14 P CB 1.016 32.683 31.700 -0.055 0.000 1.035 15 D N 0.410 120.754 120.400 -0.093 0.000 2.178 15 D HA -0.023 4.632 4.640 0.026 0.000 0.202 15 D C 0.660 176.922 176.300 -0.064 0.000 0.974 15 D CA 1.420 55.371 54.000 -0.081 0.000 0.841 15 D CB 0.257 41.023 40.800 -0.056 0.000 0.953 15 D HN 0.383 nan 8.370 nan 0.000 0.478 16 R N -0.657 119.815 120.500 -0.048 0.000 2.740 16 R HA 0.381 4.736 4.340 0.026 0.000 0.273 16 R C -0.453 175.842 176.300 -0.009 0.000 0.998 16 R CA -0.632 55.453 56.100 -0.025 0.000 0.900 16 R CB 2.033 32.322 30.300 -0.018 0.000 1.223 16 R HN -0.058 nan 8.270 nan 0.000 0.466 17 S N 0.264 115.970 115.700 0.009 0.000 2.579 17 S HA 0.244 4.729 4.470 0.026 0.000 0.275 17 S C -0.221 174.392 174.600 0.021 0.000 1.345 17 S CA -0.244 57.972 58.200 0.027 0.000 1.031 17 S CB 1.003 64.226 63.200 0.038 0.000 0.892 17 S HN 0.642 nan 8.310 nan 0.000 0.529 18 D N 1.048 121.464 120.400 0.027 0.000 2.266 18 D HA 0.249 4.904 4.640 0.026 0.000 0.218 18 D C -2.503 173.818 176.300 0.035 0.000 1.311 18 D CA -1.303 52.714 54.000 0.027 0.000 0.918 18 D CB 1.526 42.337 40.800 0.019 0.000 1.530 18 D HN 0.290 nan 8.370 nan 0.000 0.514 19 P HA 0.034 nan 4.420 nan 0.000 0.236 19 P C 1.527 178.878 177.300 0.086 0.000 1.177 19 P CA 0.000 63.134 63.100 0.057 0.000 0.773 19 P CB 0.709 32.453 31.700 0.073 0.000 0.878 20 I N -0.709 119.903 120.570 0.069 0.000 2.333 20 I HA -0.077 4.108 4.170 0.026 0.000 0.246 20 I C 2.396 178.554 176.117 0.067 0.000 1.106 20 I CA 1.172 62.514 61.300 0.070 0.000 1.411 20 I CB -1.385 36.645 38.000 0.050 0.000 1.082 20 I HN -0.010 nan 8.210 nan 0.000 0.420 21 M N 1.444 121.075 119.600 0.052 0.000 2.175 21 M HA -0.059 4.437 4.480 0.026 0.000 0.264 21 M C 2.295 178.633 176.300 0.064 0.000 1.063 21 M CA 1.815 57.144 55.300 0.049 0.000 1.119 21 M CB -0.556 32.063 32.600 0.031 0.000 1.377 21 M HN 0.182 nan 8.290 nan 0.000 0.415 22 A N 0.151 123.008 122.820 0.063 0.000 1.892 22 A HA -0.271 4.064 4.320 0.026 0.000 0.218 22 A C 2.335 180.014 177.584 0.159 0.000 1.188 22 A CA 2.302 54.377 52.037 0.062 0.000 0.631 22 A CB -0.898 18.085 19.000 -0.028 0.000 0.822 22 A HN 0.621 nan 8.150 nan 0.000 0.447 23 R N -0.507 120.117 120.500 0.208 0.000 2.081 23 R HA -0.134 4.221 4.340 0.026 0.000 0.235 23 R C 2.420 178.793 176.300 0.123 0.000 1.131 23 R CA 1.565 57.792 56.100 0.211 0.000 0.960 23 R CB -0.270 30.119 30.300 0.148 0.000 0.856 23 R HN 0.555 nan 8.270 nan 0.000 0.436 24 R N 0.219 120.775 120.500 0.093 0.000 2.091 24 R HA -0.127 4.229 4.340 0.026 0.000 0.238 24 R C 2.318 178.666 176.300 0.079 0.000 1.136 24 R CA 1.444 57.589 56.100 0.075 0.000 0.959 24 R CB -0.421 29.915 30.300 0.061 0.000 0.856 24 R HN 0.290 nan 8.270 nan 0.000 0.437 25 L N 1.056 122.330 121.223 0.085 0.000 2.456 25 L HA -0.124 4.232 4.340 0.026 0.000 0.224 25 L C 2.325 179.248 176.870 0.089 0.000 1.148 25 L CA 0.568 55.457 54.840 0.082 0.000 0.825 25 L CB -0.223 41.881 42.059 0.074 0.000 0.937 25 L HN 0.176 nan 8.230 nan 0.000 0.450 26 Q N -0.169 119.694 119.800 0.104 0.000 2.234 26 Q HA -0.257 4.099 4.340 0.026 0.000 0.206 26 Q C 1.921 177.976 176.000 0.092 0.000 0.980 26 Q CA 1.223 57.087 55.803 0.102 0.000 0.869 26 Q CB 0.009 28.810 28.738 0.104 0.000 0.912 26 Q HN 0.457 nan 8.270 nan 0.000 0.436 27 E N 0.432 120.683 120.200 0.085 0.000 2.077 27 E HA -0.101 4.264 4.350 0.026 0.000 0.193 27 E C 1.795 178.451 176.600 0.093 0.000 0.989 27 E CA 1.461 57.911 56.400 0.083 0.000 0.800 27 E CB -0.055 29.690 29.700 0.075 0.000 0.746 27 E HN 0.132 nan 8.360 nan 0.000 0.452 28 S N -0.358 115.396 115.700 0.091 0.000 2.453 28 S HA -0.045 4.440 4.470 0.026 0.000 0.231 28 S C 1.475 176.128 174.600 0.089 0.000 1.005 28 S CA 0.713 58.970 58.200 0.095 0.000 0.949 28 S CB -0.102 63.151 63.200 0.088 0.000 0.774 28 S HN 0.241 nan 8.310 nan 0.000 0.510 29 L N 1.151 122.421 121.223 0.078 0.000 2.187 29 L HA 0.406 4.762 4.340 0.026 0.000 0.197 29 L C 1.919 178.820 176.870 0.052 0.000 1.090 29 L CA 1.770 56.637 54.840 0.046 0.000 0.781 29 L CB -1.080 40.999 42.059 0.035 0.000 0.956 29 L HN 0.237 nan 8.230 nan 0.000 0.463 30 G N -0.768 108.105 108.800 0.122 0.000 3.233 30 G HA2 0.332 4.307 3.960 0.026 0.000 0.234 30 G HA3 0.332 4.307 3.960 0.026 0.000 0.234 30 G C 0.600 175.738 174.900 0.397 0.000 1.137 30 G CA 0.282 45.539 45.100 0.261 0.000 0.763 30 G HN 0.585 nan 8.290 nan 0.000 0.549 31 G N -0.828 108.107 108.800 0.225 0.000 2.562 31 G HA2 0.305 4.280 3.960 0.026 0.000 0.275 31 G HA3 0.305 4.280 3.960 0.026 0.000 0.275 31 G C 0.787 175.558 174.900 -0.216 0.000 1.196 31 G CA -0.041 45.095 45.100 0.060 0.000 0.908 31 G HN 0.208 nan 8.290 nan 0.000 0.524 32 Q N -0.560 118.773 119.800 -0.778 0.000 2.062 32 Q HA -0.173 4.182 4.340 0.026 0.000 0.209 32 Q C 1.172 176.579 176.000 -0.988 0.000 0.996 32 Q CA 1.995 56.803 55.803 -1.659 0.000 0.859 32 Q CB -0.120 27.891 28.738 -1.211 0.000 0.920 32 Q HN 0.714 nan 8.270 nan 0.000 0.415 33 W N 0.197 121.355 121.300 -0.237 0.000 3.067 33 W HA 0.395 5.070 4.660 0.026 0.000 0.417 33 W C 0.712 177.220 176.519 -0.019 0.000 1.029 33 W CA -0.540 56.745 57.345 -0.101 0.000 1.992 33 W CB 0.319 29.723 29.460 -0.093 0.000 1.122 33 W HN 0.175 nan 8.180 nan 0.000 0.681 34 G N 0.459 109.364 108.800 0.175 0.000 2.553 34 G HA2 0.009 3.984 3.960 0.026 0.000 0.278 34 G HA3 0.009 3.984 3.960 0.026 0.000 0.278 34 G C 0.879 175.862 174.900 0.139 0.000 1.349 34 G CA -0.272 44.923 45.100 0.159 0.000 1.037 34 G HN 0.061 nan 8.290 nan 0.000 0.508 35 E N -0.566 119.694 120.200 0.100 0.000 2.204 35 E HA -0.095 4.270 4.350 0.026 0.000 0.194 35 E C 2.605 179.183 176.600 -0.037 0.000 0.989 35 E CA 1.382 57.828 56.400 0.076 0.000 0.824 35 E CB -0.439 29.329 29.700 0.114 0.000 0.756 35 E HN 0.416 nan 8.360 nan 0.000 0.477 36 T N 0.929 115.408 114.554 -0.125 0.000 2.821 36 T HA -0.078 4.287 4.350 0.026 0.000 0.267 36 T C 1.986 176.561 174.700 -0.208 0.000 1.046 36 T CA 1.546 63.411 62.100 -0.391 0.000 1.139 36 T CB -0.276 68.050 68.868 -0.904 0.000 0.871 36 T HN 0.161 nan 8.240 nan 0.000 0.454 37 T N 1.263 115.938 114.554 0.201 0.000 2.746 37 T HA -0.052 4.313 4.350 0.026 0.000 0.267 37 T C 2.267 176.982 174.700 0.025 0.000 1.039 37 T CA 1.355 63.680 62.100 0.375 0.000 1.142 37 T CB -0.852 68.231 68.868 0.360 0.000 0.866 37 T HN 0.514 nan 8.240 nan 0.000 0.444 38 G N 1.434 110.148 108.800 -0.144 0.000 2.459 38 G HA2 -0.266 3.710 3.960 0.026 0.000 0.217 38 G HA3 -0.266 3.710 3.960 0.026 0.000 0.217 38 G C 1.570 176.030 174.900 -0.733 0.000 1.183 38 G CA 1.137 45.849 45.100 -0.646 0.000 0.776 38 G HN 0.489 nan 8.290 nan 0.000 0.552 39 M N -0.249 119.162 119.600 -0.314 0.000 2.073 39 M HA -0.106 4.389 4.480 0.026 0.000 0.258 39 M C 2.442 178.622 176.300 -0.199 0.000 1.070 39 M CA 1.923 57.096 55.300 -0.212 0.000 1.103 39 M CB -0.166 32.330 32.600 -0.175 0.000 1.321 39 M HN 0.146 nan 8.290 nan 0.000 0.405 40 M N -0.273 119.236 119.600 -0.151 0.000 2.254 40 M HA -0.061 4.435 4.480 0.026 0.000 0.265 40 M C 2.240 178.528 176.300 -0.021 0.000 1.066 40 M CA 1.278 56.553 55.300 -0.043 0.000 1.123 40 M CB -1.306 31.348 32.600 0.091 0.000 1.388 40 M HN 0.330 nan 8.290 nan 0.000 0.425 41 S N 0.636 116.303 115.700 -0.056 0.000 2.355 41 S HA -0.044 4.442 4.470 0.026 0.000 0.222 41 S C 1.693 176.345 174.600 0.087 0.000 1.031 41 S CA 1.039 59.246 58.200 0.012 0.000 0.993 41 S CB -0.253 63.019 63.200 0.120 0.000 0.859 41 S HN 0.287 nan 8.310 nan 0.000 0.453 42 F N 1.706 121.655 119.950 -0.001 0.000 2.163 42 F HA 0.149 4.692 4.527 0.027 0.000 0.297 42 F C 2.020 177.710 175.800 -0.183 0.000 1.094 42 F CA -0.081 57.885 58.000 -0.056 0.000 1.290 42 F CB -1.353 37.645 39.000 -0.003 0.000 1.017 42 F HN 0.116 nan 8.300 nan 0.000 0.483 43 L N -0.019 121.111 121.223 -0.156 0.000 2.017 43 L HA -0.217 4.139 4.340 0.026 0.000 0.208 43 L C 2.684 179.100 176.870 -0.756 0.000 1.073 43 L CA 1.716 56.156 54.840 -0.667 0.000 0.745 43 L CB -0.995 40.525 42.059 -0.898 0.000 0.894 43 L HN 0.238 nan 8.230 nan 0.000 0.432 44 S N -0.636 114.903 115.700 -0.268 0.000 2.368 44 S HA -0.242 4.243 4.470 0.026 0.000 0.224 44 S C 1.893 176.532 174.600 0.064 0.000 1.029 44 S CA 1.002 59.231 58.200 0.048 0.000 0.988 44 S CB -0.457 62.820 63.200 0.129 0.000 0.838 44 S HN 0.456 nan 8.310 nan 0.000 0.462 45 Q N 1.177 120.991 119.800 0.023 0.000 2.084 45 Q HA 0.006 4.362 4.340 0.026 0.000 0.202 45 Q C 2.497 178.521 176.000 0.041 0.000 0.978 45 Q CA 1.350 57.178 55.803 0.043 0.000 0.844 45 Q CB -0.798 27.973 28.738 0.054 0.000 0.898 45 Q HN 0.760 nan 8.270 nan 0.000 0.426 46 G N 0.173 108.954 108.800 -0.032 0.000 2.418 46 G HA2 -0.218 3.757 3.960 0.026 0.000 0.217 46 G HA3 -0.218 3.757 3.960 0.026 0.000 0.217 46 G C 0.768 175.713 174.900 0.075 0.000 1.158 46 G CA 0.487 45.568 45.100 -0.032 0.000 0.771 46 G HN 0.306 nan 8.290 nan 0.000 0.545 47 W N 0.944 122.297 121.300 0.088 0.000 2.402 47 W HA 0.181 4.856 4.660 0.025 0.000 0.286 47 W C 2.769 179.319 176.519 0.052 0.000 1.221 47 W CA 0.716 58.102 57.345 0.068 0.000 1.257 47 W CB -0.855 28.649 29.460 0.074 0.000 1.120 47 W HN 0.321 nan 8.180 nan 0.000 0.551 48 A N -0.371 122.606 122.820 0.261 0.000 2.123 48 A HA 0.013 4.349 4.320 0.026 0.000 0.214 48 A C 1.375 179.027 177.584 0.113 0.000 1.152 48 A CA 0.560 52.693 52.037 0.160 0.000 0.728 48 A CB -0.543 18.529 19.000 0.120 0.000 0.814 48 A HN -0.011 nan 8.150 nan 0.000 0.464 49 S N 0.347 116.115 115.700 0.114 0.000 2.528 49 S HA 0.286 4.772 4.470 0.026 0.000 0.277 49 S C 1.165 175.820 174.600 0.092 0.000 1.297 49 S CA 0.373 58.629 58.200 0.094 0.000 1.052 49 S CB 0.533 63.794 63.200 0.101 0.000 0.917 49 S HN 0.586 nan 8.310 nan 0.000 0.492 50 T N 1.878 116.479 114.554 0.077 0.000 3.085 50 T HA 0.402 4.767 4.350 0.026 0.000 0.264 50 T C 0.899 175.643 174.700 0.075 0.000 1.019 50 T CA 0.006 62.148 62.100 0.069 0.000 0.910 50 T CB 0.144 69.046 68.868 0.056 0.000 1.059 50 T HN 0.576 nan 8.240 nan 0.000 0.542 51 G N 1.430 110.286 108.800 0.094 0.000 2.714 51 G HA2 0.616 4.592 3.960 0.026 0.000 0.197 51 G HA3 0.616 4.592 3.960 0.026 0.000 0.197 51 G C 0.137 175.100 174.900 0.105 0.000 1.449 51 G CA -0.553 44.618 45.100 0.119 0.000 1.065 51 G HN 0.628 nan 8.290 nan 0.000 0.575 52 A N -0.558 122.342 122.820 0.133 0.000 2.511 52 A HA 0.315 4.650 4.320 0.026 0.000 0.242 52 A C 1.382 178.941 177.584 -0.041 0.000 1.069 52 A CA 0.067 52.118 52.037 0.022 0.000 0.763 52 A CB 0.208 19.185 19.000 -0.039 0.000 1.001 52 A HN 0.547 nan 8.150 nan 0.000 0.498 53 E N 1.806 121.966 120.200 -0.067 0.000 2.204 53 E HA -0.190 4.175 4.350 0.026 0.000 0.195 53 E C 1.741 178.262 176.600 -0.132 0.000 0.990 53 E CA 1.328 57.690 56.400 -0.064 0.000 0.821 53 E CB -0.087 29.585 29.700 -0.046 0.000 0.750 53 E HN 0.833 nan 8.360 nan 0.000 0.477 54 K N -0.017 120.205 120.400 -0.297 0.000 2.063 54 K HA -0.194 4.142 4.320 0.026 0.000 0.208 54 K C 1.758 178.171 176.600 -0.311 0.000 1.048 54 K CA 1.463 57.511 56.287 -0.398 0.000 0.928 54 K CB -0.049 32.038 32.500 -0.687 0.000 0.713 54 K HN 0.100 nan 8.250 nan 0.000 0.442 55 Y N 0.253 120.576 120.300 0.038 0.000 2.347 55 Y HA 0.082 4.647 4.550 0.026 0.000 0.294 55 Y C 2.200 178.123 175.900 0.039 0.000 1.117 55 Y CA 0.522 58.650 58.100 0.046 0.000 1.184 55 Y CB -0.443 38.052 38.460 0.058 0.000 1.047 55 Y HN -0.010 nan 8.280 nan 0.000 0.546 56 K N 0.723 121.205 120.400 0.136 0.000 2.026 56 K HA -0.241 4.094 4.320 0.026 0.000 0.208 56 K C 1.683 178.319 176.600 0.061 0.000 1.048 56 K CA 2.118 58.463 56.287 0.095 0.000 0.929 56 K CB -0.291 32.257 32.500 0.080 0.000 0.713 56 K HN 0.243 nan 8.250 nan 0.000 0.439 57 D N 0.272 120.692 120.400 0.033 0.000 2.117 57 D HA -0.173 4.482 4.640 0.026 0.000 0.198 57 D C 1.969 178.281 176.300 0.020 0.000 0.982 57 D CA 0.725 54.735 54.000 0.017 0.000 0.828 57 D CB -0.012 40.785 40.800 -0.006 0.000 0.967 57 D HN 0.188 nan 8.370 nan 0.000 0.464 58 L N 0.140 121.384 121.223 0.035 0.000 2.042 58 L HA -0.116 4.239 4.340 0.026 0.000 0.210 58 L C 2.148 179.038 176.870 0.034 0.000 1.076 58 L CA 1.529 56.387 54.840 0.030 0.000 0.749 58 L CB -0.460 41.652 42.059 0.089 0.000 0.893 58 L HN 0.178 nan 8.230 nan 0.000 0.432 59 L N -1.399 119.868 121.223 0.074 0.000 2.046 59 L HA -0.235 4.121 4.340 0.026 0.000 0.208 59 L C 2.451 179.342 176.870 0.034 0.000 1.077 59 L CA 1.306 56.180 54.840 0.056 0.000 0.747 59 L CB -0.536 41.555 42.059 0.053 0.000 0.896 59 L HN 0.298 nan 8.230 nan 0.000 0.432 60 L N -0.839 120.388 121.223 0.007 0.000 2.109 60 L HA -0.172 4.183 4.340 0.026 0.000 0.207 60 L C 2.223 179.110 176.870 0.029 0.000 1.086 60 L CA 0.768 55.601 54.840 -0.011 0.000 0.760 60 L CB -0.600 41.452 42.059 -0.010 0.000 0.910 60 L HN 0.250 nan 8.230 nan 0.000 0.437 61 D N -0.239 120.172 120.400 0.018 0.000 2.092 61 D HA -0.156 4.500 4.640 0.026 0.000 0.193 61 D C 2.174 178.483 176.300 0.015 0.000 0.994 61 D CA 1.926 55.936 54.000 0.017 0.000 0.828 61 D CB -0.224 40.571 40.800 -0.009 0.000 0.963 61 D HN 0.253 nan 8.370 nan 0.000 0.450 62 T N -0.166 114.372 114.554 -0.028 0.000 2.812 62 T HA -0.028 4.337 4.350 0.026 0.000 0.264 62 T C 2.009 176.795 174.700 0.143 0.000 1.042 62 T CA 1.284 63.340 62.100 -0.075 0.000 1.140 62 T CB -0.599 68.088 68.868 -0.301 0.000 0.870 62 T HN 0.233 nan 8.240 nan 0.000 0.445 63 G N 1.351 110.286 108.800 0.226 0.000 2.442 63 G HA2 -0.222 3.754 3.960 0.026 0.000 0.219 63 G HA3 -0.222 3.754 3.960 0.026 0.000 0.219 63 G C 1.691 176.645 174.900 0.089 0.000 1.141 63 G CA 1.432 46.647 45.100 0.191 0.000 0.763 63 G HN 0.451 nan 8.290 nan 0.000 0.554 64 T N 0.228 114.856 114.554 0.124 0.000 2.777 64 T HA -0.072 4.293 4.350 0.026 0.000 0.266 64 T C 2.098 176.845 174.700 0.078 0.000 1.040 64 T CA 1.440 63.642 62.100 0.171 0.000 1.141 64 T CB -0.137 68.878 68.868 0.245 0.000 0.868 64 T HN 0.544 nan 8.240 nan 0.000 0.444 65 E N 0.744 120.967 120.200 0.038 0.000 2.085 65 E HA -0.195 4.170 4.350 0.026 0.000 0.194 65 E C 2.074 178.518 176.600 -0.261 0.000 0.994 65 E CA 0.998 57.368 56.400 -0.050 0.000 0.801 65 E CB 0.066 29.768 29.700 0.003 0.000 0.743 65 E HN 0.333 nan 8.360 nan 0.000 0.453 66 E N 0.188 120.294 120.200 -0.157 0.000 2.204 66 E HA -0.193 4.172 4.350 0.026 0.000 0.195 66 E C 2.070 178.616 176.600 -0.091 0.000 0.990 66 E CA 1.046 57.346 56.400 -0.166 0.000 0.821 66 E CB -0.245 29.450 29.700 -0.008 0.000 0.750 66 E HN 0.512 nan 8.360 nan 0.000 0.477 67 M N 0.307 119.869 119.600 -0.062 0.000 2.149 67 M HA -0.129 4.367 4.480 0.026 0.000 0.261 67 M C 2.405 178.718 176.300 0.022 0.000 1.064 67 M CA 1.632 56.906 55.300 -0.043 0.000 1.102 67 M CB -0.408 32.157 32.600 -0.059 0.000 1.369 67 M HN 0.044 nan 8.290 nan 0.000 0.408 68 A N -0.214 122.630 122.820 0.040 0.000 1.972 68 A HA -0.174 4.162 4.320 0.026 0.000 0.219 68 A C 1.701 179.440 177.584 0.258 0.000 1.169 68 A CA 1.522 53.643 52.037 0.141 0.000 0.635 68 A CB -1.195 17.904 19.000 0.165 0.000 0.810 68 A HN 0.611 nan 8.150 nan 0.000 0.446 69 H N -1.414 117.739 119.070 0.139 0.000 2.395 69 H HA -0.030 4.542 4.556 0.025 0.000 0.299 69 H C 2.087 177.466 175.328 0.085 0.000 1.070 69 H CA 0.725 56.857 56.048 0.139 0.000 1.356 69 H CB 0.067 29.923 29.762 0.158 0.000 1.401 69 H HN 0.299 nan 8.280 nan 0.000 0.524 70 V N 1.265 121.271 119.914 0.153 0.000 2.332 70 V HA -0.285 3.850 4.120 0.026 0.000 0.248 70 V C 2.387 178.512 176.094 0.052 0.000 1.055 70 V CA 2.174 64.505 62.300 0.052 0.000 1.038 70 V CB -0.428 31.373 31.823 -0.036 0.000 0.651 70 V HN 0.497 nan 8.190 nan 0.000 0.450 71 E N -0.392 119.851 120.200 0.072 0.000 2.051 71 E HA -0.257 4.108 4.350 0.026 0.000 0.192 71 E C 2.251 178.903 176.600 0.086 0.000 0.991 71 E CA 1.703 58.146 56.400 0.071 0.000 0.799 71 E CB -0.160 29.605 29.700 0.109 0.000 0.748 71 E HN 0.557 nan 8.360 nan 0.000 0.449 72 M N 0.263 119.941 119.600 0.130 0.000 2.086 72 M HA -0.169 4.326 4.480 0.026 0.000 0.261 72 M C 2.151 178.514 176.300 0.105 0.000 1.067 72 M CA 1.069 56.445 55.300 0.128 0.000 1.116 72 M CB -0.113 32.586 32.600 0.164 0.000 1.348 72 M HN 0.219 nan 8.290 nan 0.000 0.407 73 I N -0.408 120.222 120.570 0.100 0.000 2.252 73 I HA -0.192 3.994 4.170 0.026 0.000 0.245 73 I C 2.407 178.553 176.117 0.049 0.000 1.102 73 I CA 1.363 62.710 61.300 0.079 0.000 1.385 73 I CB -1.545 36.501 38.000 0.077 0.000 1.064 73 I HN 0.219 nan 8.210 nan 0.000 0.414 74 S N 0.563 116.279 115.700 0.027 0.000 2.370 74 S HA -0.163 4.323 4.470 0.026 0.000 0.226 74 S C 2.063 176.647 174.600 -0.026 0.000 1.033 74 S CA 1.919 60.112 58.200 -0.011 0.000 1.011 74 S CB -0.362 62.820 63.200 -0.029 0.000 0.852 74 S HN 0.494 nan 8.310 nan 0.000 0.457 75 T N 1.990 116.541 114.554 -0.005 0.000 2.737 75 T HA -0.038 4.327 4.350 0.026 0.000 0.265 75 T C 1.856 176.571 174.700 0.025 0.000 1.038 75 T CA 1.465 63.540 62.100 -0.042 0.000 1.144 75 T CB -0.325 68.552 68.868 0.015 0.000 0.866 75 T HN 0.285 nan 8.240 nan 0.000 0.434 76 M N 1.183 120.856 119.600 0.120 0.000 2.080 76 M HA -0.011 4.485 4.480 0.026 0.000 0.260 76 M C 1.878 178.246 176.300 0.114 0.000 1.068 76 M CA 1.542 56.949 55.300 0.178 0.000 1.109 76 M CB -0.726 31.949 32.600 0.125 0.000 1.342 76 M HN 0.229 nan 8.290 nan 0.000 0.405 77 I N -0.452 120.141 120.570 0.039 0.000 2.226 77 I HA -0.208 3.978 4.170 0.026 0.000 0.245 77 I C 2.411 178.490 176.117 -0.065 0.000 1.100 77 I CA 1.376 62.664 61.300 -0.019 0.000 1.374 77 I CB -1.200 36.779 38.000 -0.035 0.000 1.057 77 I HN 0.521 nan 8.210 nan 0.000 0.413 78 G N -0.022 108.725 108.800 -0.088 0.000 2.440 78 G HA2 -0.285 3.690 3.960 0.026 0.000 0.218 78 G HA3 -0.285 3.690 3.960 0.026 0.000 0.218 78 G C 1.479 176.329 174.900 -0.083 0.000 1.154 78 G CA 0.770 45.788 45.100 -0.136 0.000 0.767 78 G HN 0.257 nan 8.290 nan 0.000 0.552 79 Y N 0.457 120.735 120.300 -0.036 0.000 2.200 79 Y HA 0.071 4.636 4.550 0.025 0.000 0.290 79 Y C 2.788 178.671 175.900 -0.028 0.000 1.137 79 Y CA 0.680 58.765 58.100 -0.026 0.000 1.163 79 Y CB -0.413 38.036 38.460 -0.018 0.000 0.988 79 Y HN 0.071 nan 8.280 nan 0.000 0.518 80 L N -0.775 120.529 121.223 0.134 0.000 2.275 80 L HA -0.194 4.162 4.340 0.026 0.000 0.215 80 L C 1.719 178.603 176.870 0.022 0.000 1.119 80 L CA 0.907 55.784 54.840 0.061 0.000 0.790 80 L CB -0.400 41.683 42.059 0.040 0.000 0.919 80 L HN 0.248 nan 8.230 nan 0.000 0.443 81 L N -0.813 120.399 121.223 -0.018 0.000 2.591 81 L HA 0.032 4.387 4.340 0.026 0.000 0.228 81 L C 0.690 177.566 176.870 0.010 0.000 1.133 81 L CA -0.133 54.681 54.840 -0.043 0.000 0.880 81 L CB -0.199 41.771 42.059 -0.148 0.000 1.033 81 L HN 0.184 nan 8.230 nan 0.000 0.450 82 E N 1.139 121.361 120.200 0.038 0.000 2.465 82 E HA -0.102 4.264 4.350 0.026 0.000 0.260 82 E C -0.076 176.563 176.600 0.066 0.000 0.980 82 E CA 0.103 56.537 56.400 0.056 0.000 0.927 82 E CB 0.271 30.019 29.700 0.080 0.000 0.934 82 E HN 0.158 nan 8.360 nan 0.000 0.459 83 D N -0.272 120.178 120.400 0.082 0.000 3.059 83 D HA -0.216 4.440 4.640 0.026 0.000 0.220 83 D C -0.189 176.174 176.300 0.105 0.000 1.169 83 D CA 1.155 55.209 54.000 0.091 0.000 0.902 83 D CB -1.428 39.407 40.800 0.059 0.000 1.116 83 D HN 0.524 nan 8.370 nan 0.000 0.417 84 A N 0.826 123.724 122.820 0.131 0.000 2.445 84 A HA 0.446 4.782 4.320 0.026 0.000 0.242 84 A C -1.736 175.972 177.584 0.205 0.000 1.075 84 A CA -0.665 51.456 52.037 0.140 0.000 0.777 84 A CB 0.311 19.389 19.000 0.129 0.000 1.013 84 A HN -0.016 nan 8.150 nan 0.000 0.493 85 P HA 0.311 nan 4.420 nan 0.000 0.275 85 P C -0.514 176.889 177.300 0.171 0.000 1.227 85 P CA 0.163 63.297 63.100 0.058 0.000 0.781 85 P CB 0.493 32.203 31.700 0.017 0.000 0.906 86 F N -0.052 119.913 119.950 0.025 0.000 3.031 86 F HA 0.600 5.130 4.527 0.005 0.000 0.365 86 F C 0.074 175.886 175.800 0.021 0.000 1.128 86 F CA -0.353 57.663 58.000 0.027 0.000 1.068 86 F CB 0.191 39.211 39.000 0.033 0.000 1.280 86 F HN 0.448 nan 8.300 nan 0.000 0.529 87 G N 0.168 108.809 108.800 -0.264 0.000 2.645 87 G HA2 0.477 4.452 3.960 0.026 0.000 0.292 87 G HA3 0.477 4.452 3.960 0.026 0.000 0.292 87 G C -2.590 172.225 174.900 -0.142 0.000 1.415 87 G CA -1.328 43.685 45.100 -0.146 0.000 0.785 87 G HN -0.310 nan 8.290 nan 0.000 0.483 88 P HA -0.070 nan 4.420 nan 0.000 0.217 88 P C 1.479 178.730 177.300 -0.081 0.000 1.148 88 P CA 1.037 64.099 63.100 -0.062 0.000 0.828 88 P CB 0.374 32.052 31.700 -0.036 0.000 0.783 89 E N -0.474 119.658 120.200 -0.113 0.000 2.204 89 E HA -0.139 4.226 4.350 0.026 0.000 0.194 89 E C 1.497 178.027 176.600 -0.117 0.000 0.989 89 E CA 0.893 57.231 56.400 -0.105 0.000 0.824 89 E CB -0.679 28.957 29.700 -0.106 0.000 0.756 89 E HN 0.418 nan 8.360 nan 0.000 0.477 90 D N 0.533 120.835 120.400 -0.163 0.000 2.149 90 D HA -0.085 4.571 4.640 0.026 0.000 0.201 90 D C 2.146 178.399 176.300 -0.079 0.000 0.972 90 D CA 0.527 54.446 54.000 -0.135 0.000 0.835 90 D CB -0.036 40.657 40.800 -0.178 0.000 0.966 90 D HN 0.210 nan 8.370 nan 0.000 0.476 91 L N 0.693 121.875 121.223 -0.069 0.000 2.201 91 L HA -0.103 4.252 4.340 0.026 0.000 0.212 91 L C 2.391 179.241 176.870 -0.034 0.000 1.105 91 L CA 0.856 55.672 54.840 -0.041 0.000 0.775 91 L CB -0.178 41.862 42.059 -0.032 0.000 0.913 91 L HN -0.061 nan 8.230 nan 0.000 0.440 92 K N -0.067 120.309 120.400 -0.041 0.000 2.057 92 K HA -0.187 4.148 4.320 0.026 0.000 0.206 92 K C 2.246 178.829 176.600 -0.028 0.000 1.050 92 K CA 1.066 57.334 56.287 -0.031 0.000 0.935 92 K CB -0.096 32.384 32.500 -0.033 0.000 0.715 92 K HN 0.176 nan 8.250 nan 0.000 0.439 93 R N 0.671 121.150 120.500 -0.035 0.000 2.075 93 R HA -0.114 4.241 4.340 0.026 0.000 0.232 93 R C -0.155 176.132 176.300 -0.022 0.000 1.126 93 R CA 1.540 57.623 56.100 -0.029 0.000 0.963 93 R CB 0.273 30.552 30.300 -0.035 0.000 0.858 93 R HN 0.002 nan 8.270 nan 0.000 0.435 94 D N -1.800 118.586 120.400 -0.023 0.000 2.318 94 D HA 0.175 4.830 4.640 0.026 0.000 0.233 94 D C -2.293 173.998 176.300 -0.015 0.000 1.348 94 D CA -1.878 52.113 54.000 -0.016 0.000 0.983 94 D CB 1.848 42.640 40.800 -0.013 0.000 1.416 94 D HN -0.149 nan 8.370 nan 0.000 0.558 95 P HA -0.127 nan 4.420 nan 0.000 0.221 95 P C 1.353 178.650 177.300 -0.005 0.000 1.145 95 P CA 0.974 64.069 63.100 -0.010 0.000 0.795 95 P CB 0.221 31.916 31.700 -0.008 0.000 0.775 96 S N -0.967 114.731 115.700 -0.004 0.000 2.474 96 S HA -0.075 4.410 4.470 0.026 0.000 0.235 96 S C 1.736 176.338 174.600 0.003 0.000 0.997 96 S CA 0.654 58.854 58.200 0.000 0.000 0.949 96 S CB -1.516 61.684 63.200 0.001 0.000 0.766 96 S HN 0.113 nan 8.310 nan 0.000 0.517 97 L N 0.928 122.151 121.223 0.000 0.000 2.456 97 L HA 0.030 4.385 4.340 0.026 0.000 0.224 97 L C 2.948 179.823 176.870 0.010 0.000 1.148 97 L CA 0.640 55.483 54.840 0.005 0.000 0.825 97 L CB -0.769 41.288 42.059 -0.003 0.000 0.937 97 L HN 0.480 nan 8.230 nan 0.000 0.450 98 A N -0.064 122.761 122.820 0.007 0.000 1.978 98 A HA -0.221 4.115 4.320 0.026 0.000 0.220 98 A C 2.378 179.973 177.584 0.018 0.000 1.170 98 A CA 2.378 54.422 52.037 0.012 0.000 0.636 98 A CB -0.731 18.274 19.000 0.008 0.000 0.810 98 A HN 0.381 nan 8.150 nan 0.000 0.448 99 T N -0.385 114.179 114.554 0.016 0.000 2.708 99 T HA -0.118 4.247 4.350 0.026 0.000 0.266 99 T C 2.031 176.747 174.700 0.026 0.000 1.037 99 T CA 1.925 64.036 62.100 0.019 0.000 1.146 99 T CB -0.556 68.322 68.868 0.016 0.000 0.865 99 T HN 0.560 nan 8.240 nan 0.000 0.435 100 T N 2.263 116.833 114.554 0.028 0.000 2.708 100 T HA -0.023 4.342 4.350 0.026 0.000 0.266 100 T C 2.078 176.808 174.700 0.050 0.000 1.037 100 T CA 1.197 63.320 62.100 0.038 0.000 1.146 100 T CB -0.380 68.510 68.868 0.037 0.000 0.865 100 T HN 0.306 nan 8.240 nan 0.000 0.435 101 M N 0.897 120.526 119.600 0.048 0.000 2.117 101 M HA -0.065 4.430 4.480 0.026 0.000 0.262 101 M C 2.772 179.104 176.300 0.055 0.000 1.065 101 M CA 1.531 56.867 55.300 0.061 0.000 1.114 101 M CB -0.453 32.178 32.600 0.053 0.000 1.361 101 M HN 0.300 nan 8.290 nan 0.000 0.408 102 A N 0.209 123.054 122.820 0.041 0.000 1.978 102 A HA -0.066 4.269 4.320 0.026 0.000 0.220 102 A C 2.250 179.857 177.584 0.038 0.000 1.170 102 A CA 1.877 53.935 52.037 0.035 0.000 0.636 102 A CB -1.256 17.760 19.000 0.027 0.000 0.810 102 A HN 0.581 nan 8.150 nan 0.000 0.448 103 G N -1.668 107.158 108.800 0.042 0.000 2.880 103 G HA2 0.302 4.277 3.960 0.026 0.000 0.209 103 G HA3 0.302 4.277 3.960 0.026 0.000 0.209 103 G C 0.683 175.617 174.900 0.057 0.000 1.157 103 G CA -0.185 44.941 45.100 0.044 0.000 0.779 103 G HN 0.444 nan 8.290 nan 0.000 0.539 104 M N 0.674 120.316 119.600 0.071 0.000 2.202 104 M HA 0.196 4.691 4.480 0.026 0.000 0.316 104 M C -0.258 176.083 176.300 0.068 0.000 1.138 104 M CA -0.552 54.808 55.300 0.099 0.000 1.151 104 M CB 0.898 33.575 32.600 0.128 0.000 1.422 104 M HN -0.105 nan 8.290 nan 0.000 0.471 105 D N 1.960 122.393 120.400 0.055 0.000 2.338 105 D HA 0.153 4.808 4.640 0.026 0.000 0.255 105 D C -1.897 174.401 176.300 -0.004 0.000 1.237 105 D CA -1.856 52.108 54.000 -0.060 0.000 0.883 105 D CB 1.111 41.706 40.800 -0.342 0.000 1.087 105 D HN 0.179 nan 8.370 nan 0.000 0.485 106 P HA -0.123 nan 4.420 nan 0.000 0.218 106 P C 0.652 177.969 177.300 0.027 0.000 1.146 106 P CA 1.057 64.177 63.100 0.034 0.000 0.813 106 P CB 0.299 32.012 31.700 0.022 0.000 0.778 107 E N -2.113 118.087 120.200 -0.001 0.000 2.358 107 E HA -0.133 4.232 4.350 0.026 0.000 0.195 107 E C 1.715 178.390 176.600 0.125 0.000 1.010 107 E CA 0.268 56.675 56.400 0.012 0.000 0.856 107 E CB -0.450 29.251 29.700 0.002 0.000 0.795 107 E HN 0.529 nan 8.360 nan 0.000 0.504 108 H N 0.353 119.485 119.070 0.102 0.000 2.319 108 H HA -0.142 4.428 4.556 0.023 0.000 0.297 108 H C 2.633 177.977 175.328 0.028 0.000 1.097 108 H CA 1.682 57.793 56.048 0.105 0.000 1.285 108 H CB 0.228 30.027 29.762 0.063 0.000 1.368 108 H HN 0.150 nan 8.280 nan 0.000 0.495 109 S N 0.341 116.097 115.700 0.093 0.000 2.348 109 S HA -0.106 4.379 4.470 0.026 0.000 0.219 109 S C 2.120 176.634 174.600 -0.144 0.000 1.033 109 S CA 0.794 58.921 58.200 -0.121 0.000 0.974 109 S CB -0.526 62.550 63.200 -0.205 0.000 0.868 109 S HN 0.224 nan 8.310 nan 0.000 0.459 110 L N 1.722 122.898 121.223 -0.079 0.000 2.056 110 L HA 0.143 4.498 4.340 0.026 0.000 0.207 110 L C 2.344 179.140 176.870 -0.123 0.000 1.078 110 L CA 1.489 56.276 54.840 -0.088 0.000 0.749 110 L CB -0.581 41.451 42.059 -0.045 0.000 0.901 110 L HN 0.271 nan 8.230 nan 0.000 0.433 111 V N -1.187 118.625 119.914 -0.170 0.000 2.426 111 V HA -0.094 4.041 4.120 0.026 0.000 0.242 111 V C 2.025 177.863 176.094 -0.428 0.000 1.036 111 V CA 1.253 63.346 62.300 -0.345 0.000 1.044 111 V CB -0.598 30.917 31.823 -0.513 0.000 0.688 111 V HN 0.495 nan 8.190 nan 0.000 0.462 112 H N -0.169 118.895 119.070 -0.010 0.000 2.586 112 H HA 0.311 4.884 4.556 0.027 0.000 0.273 112 H C 1.805 177.105 175.328 -0.046 0.000 0.997 112 H CA 0.752 56.795 56.048 -0.009 0.000 1.177 112 H CB 0.505 30.291 29.762 0.040 0.000 1.471 112 H HN 0.488 nan 8.280 nan 0.000 0.538 113 G N 1.793 110.581 108.800 -0.019 0.000 2.246 113 G HA2 -0.282 3.694 3.960 0.026 0.000 0.273 113 G HA3 -0.282 3.694 3.960 0.026 0.000 0.273 113 G C 0.454 175.304 174.900 -0.082 0.000 1.055 113 G CA 0.293 45.340 45.100 -0.087 0.000 0.851 113 G HN 0.524 nan 8.290 nan 0.000 0.500 114 L N -2.131 119.054 121.223 -0.063 0.000 3.533 114 L HA -0.188 4.167 4.340 0.026 0.000 0.477 114 L C 0.183 177.008 176.870 -0.076 0.000 1.306 114 L CA 0.866 55.665 54.840 -0.068 0.000 0.850 114 L CB -1.559 40.451 42.059 -0.080 0.000 1.654 114 L HN 0.633 nan 8.230 nan 0.000 0.863 115 N N -0.424 118.254 118.700 -0.036 0.000 2.571 115 N HA 0.725 5.481 4.740 0.026 0.000 0.273 115 N C -0.053 175.395 175.510 -0.103 0.000 1.340 115 N CA -0.038 52.967 53.050 -0.075 0.000 0.789 115 N CB 1.581 40.049 38.487 -0.030 0.000 1.514 115 N HN 0.207 nan 8.380 nan 0.000 0.499 116 A N 0.565 123.300 122.820 -0.142 0.000 2.483 116 A HA 0.347 4.683 4.320 0.026 0.000 0.238 116 A C 0.766 178.163 177.584 -0.311 0.000 1.070 116 A CA 0.033 51.995 52.037 -0.125 0.000 0.770 116 A CB -0.127 18.819 19.000 -0.091 0.000 1.008 116 A HN 0.654 nan 8.150 nan 0.000 0.497 117 S N 0.869 116.410 115.700 -0.264 0.000 2.758 117 S HA 0.618 5.104 4.470 0.026 0.000 0.292 117 S C 0.113 174.627 174.600 -0.143 0.000 1.131 117 S CA -0.684 57.249 58.200 -0.445 0.000 0.997 117 S CB 0.820 63.892 63.200 -0.212 0.000 1.111 117 S HN 0.578 nan 8.310 nan 0.000 0.552 118 L N 1.275 122.462 121.223 -0.060 0.000 2.984 118 L HA 0.391 4.747 4.340 0.026 0.000 0.246 118 L C -0.206 176.732 176.870 0.113 0.000 1.268 118 L CA -0.354 54.498 54.840 0.020 0.000 1.054 118 L CB -0.689 41.380 42.059 0.017 0.000 1.393 118 L HN 0.529 nan 8.230 nan 0.000 0.532 119 N N 0.287 119.040 118.700 0.088 0.000 2.518 119 N HA 0.260 5.015 4.740 0.026 0.000 0.284 119 N C -0.249 175.328 175.510 0.112 0.000 1.230 119 N CA -0.572 52.548 53.050 0.116 0.000 0.941 119 N CB 0.831 39.361 38.487 0.073 0.000 1.219 119 N HN 0.069 nan 8.380 nan 0.000 0.560 120 N N -0.372 118.396 118.700 0.114 0.000 2.366 120 N HA 0.300 5.055 4.740 0.026 0.000 0.277 120 N C -2.202 173.338 175.510 0.050 0.000 1.275 120 N CA -1.206 51.899 53.050 0.092 0.000 0.964 120 N CB -0.611 37.933 38.487 0.094 0.000 1.167 120 N HN 0.127 nan 8.380 nan 0.000 0.568 121 P HA -0.019 nan 4.420 nan 0.000 0.222 121 P C 0.086 177.388 177.300 0.005 0.000 1.147 121 P CA 1.163 64.279 63.100 0.026 0.000 0.790 121 P CB 0.076 31.801 31.700 0.042 0.000 0.780 122 N N -1.437 117.273 118.700 0.016 0.000 2.322 122 N HA 0.107 4.863 4.740 0.026 0.000 0.194 122 N C 1.241 176.754 175.510 0.005 0.000 1.126 122 N CA 0.878 53.934 53.050 0.010 0.000 0.845 122 N CB -0.095 38.403 38.487 0.019 0.000 0.976 122 N HN 0.091 nan 8.380 nan 0.000 0.475 123 G N 0.110 108.912 108.800 0.003 0.000 2.143 123 G HA2 -0.271 3.704 3.960 0.026 0.000 0.249 123 G HA3 -0.271 3.704 3.960 0.026 0.000 0.249 123 G C 0.224 175.142 174.900 0.029 0.000 0.981 123 G CA 0.227 45.331 45.100 0.008 0.000 0.665 123 G HN 0.579 nan 8.290 nan 0.000 0.528 124 A N 0.209 123.053 122.820 0.041 0.000 2.354 124 A HA 0.831 5.167 4.320 0.026 0.000 0.281 124 A C 0.968 178.597 177.584 0.074 0.000 1.174 124 A CA 0.890 52.954 52.037 0.045 0.000 0.828 124 A CB 0.458 19.487 19.000 0.048 0.000 1.099 124 A HN 2.090 nan 8.150 nan 0.000 0.516 125 A N 2.606 125.457 122.820 0.052 0.000 2.511 125 A HA 0.344 4.680 4.320 0.026 0.000 0.242 125 A C 0.082 177.730 177.584 0.108 0.000 1.069 125 A CA -0.245 51.845 52.037 0.087 0.000 0.763 125 A CB -0.139 18.890 19.000 0.049 0.000 1.001 125 A HN 1.097 nan 8.150 nan 0.000 0.498 126 W N 3.053 124.378 121.300 0.041 0.000 2.231 126 W HA 0.347 5.021 4.660 0.024 0.000 0.341 126 W C 0.304 176.754 176.519 -0.116 0.000 1.298 126 W CA 1.261 58.650 57.345 0.073 0.000 1.266 126 W CB 0.353 29.871 29.460 0.096 0.000 1.172 126 W HN 0.905 nan 8.180 nan 0.000 0.568 127 N N 2.825 120.799 118.700 -1.211 0.000 2.494 127 N HA 0.568 5.324 4.740 0.026 0.000 0.270 127 N C -0.260 174.288 175.510 -1.603 0.000 1.285 127 N CA -0.348 52.062 53.050 -1.066 0.000 0.812 127 N CB 1.330 39.392 38.487 -0.709 0.000 1.557 127 N HN 0.377 nan 8.380 nan 0.000 0.487 128 A N 0.127 122.443 122.820 -0.841 0.000 2.172 128 A HA 0.155 4.490 4.320 0.026 0.000 0.216 128 A C 1.835 179.146 177.584 -0.455 0.000 1.154 128 A CA 1.191 52.901 52.037 -0.544 0.000 0.701 128 A CB -1.366 17.549 19.000 -0.142 0.000 0.789 128 A HN 0.844 nan 8.150 nan 0.000 0.465 129 G N -1.520 106.957 108.800 -0.540 0.000 2.498 129 G HA2 -0.180 3.795 3.960 0.026 0.000 0.219 129 G HA3 -0.180 3.795 3.960 0.026 0.000 0.219 129 G C 1.154 175.867 174.900 -0.312 0.000 1.119 129 G CA 0.868 45.733 45.100 -0.391 0.000 0.766 129 G HN 0.553 nan 8.290 nan 0.000 0.552 130 Y N 0.102 120.118 120.300 -0.473 0.000 2.516 130 Y HA 0.198 4.763 4.550 0.025 0.000 0.291 130 Y C 1.352 177.121 175.900 -0.218 0.000 1.131 130 Y CA -1.021 56.823 58.100 -0.427 0.000 1.281 130 Y CB -0.386 37.730 38.460 -0.573 0.000 1.013 130 Y HN -0.082 nan 8.280 nan 0.000 0.554 131 V N 0.475 120.360 119.914 -0.049 0.000 2.481 131 V HA 0.313 4.448 4.120 0.026 0.000 0.286 131 V C 0.219 176.184 176.094 -0.215 0.000 1.042 131 V CA -0.565 61.724 62.300 -0.018 0.000 0.928 131 V CB 1.603 33.463 31.823 0.060 0.000 0.986 131 V HN -0.000 nan 8.190 nan 0.000 0.462 132 T N 3.239 117.497 114.554 -0.494 0.000 2.807 132 T HA 0.490 4.855 4.350 0.026 0.000 0.279 132 T C -0.408 174.067 174.700 -0.374 0.000 0.993 132 T CA -0.375 61.362 62.100 -0.604 0.000 0.970 132 T CB 1.368 69.505 68.868 -1.218 0.000 0.950 132 T HN 0.654 nan 8.240 nan 0.000 0.441 133 S N 1.471 117.047 115.700 -0.206 0.000 2.571 133 S HA 0.342 4.828 4.470 0.026 0.000 0.238 133 S C 0.933 175.483 174.600 -0.083 0.000 1.153 133 S CA -0.506 57.632 58.200 -0.103 0.000 1.141 133 S CB 0.348 63.533 63.200 -0.026 0.000 1.133 133 S HN 0.713 nan 8.310 nan 0.000 0.464 134 S N 2.802 118.449 115.700 -0.088 0.000 2.503 134 S HA 0.408 4.893 4.470 0.026 0.000 0.215 134 S C 1.609 176.181 174.600 -0.048 0.000 1.003 134 S CA 0.796 58.953 58.200 -0.071 0.000 0.910 134 S CB 0.051 63.204 63.200 -0.078 0.000 0.790 134 S HN 1.934 nan 8.310 nan 0.000 0.514 135 G N 1.527 110.305 108.800 -0.037 0.000 2.234 135 G HA2 -0.237 3.739 3.960 0.026 0.000 0.235 135 G HA3 -0.237 3.739 3.960 0.026 0.000 0.235 135 G C -0.085 174.784 174.900 -0.053 0.000 0.997 135 G CA 0.078 45.160 45.100 -0.030 0.000 0.623 135 G HN 0.673 nan 8.290 nan 0.000 0.514 136 N N 0.674 119.332 118.700 -0.070 0.000 2.446 136 N HA 0.503 5.258 4.740 0.026 0.000 0.265 136 N C 1.266 176.719 175.510 -0.095 0.000 0.975 136 N CA -0.545 52.441 53.050 -0.107 0.000 0.928 136 N CB 1.184 39.605 38.487 -0.110 0.000 1.160 136 N HN 0.168 nan 8.380 nan 0.000 0.495 137 L N 2.863 124.019 121.223 -0.111 0.000 2.492 137 L HA 0.035 4.390 4.340 0.026 0.000 0.223 137 L C 1.869 178.677 176.870 -0.103 0.000 1.132 137 L CA 0.200 54.985 54.840 -0.092 0.000 0.850 137 L CB 0.184 42.196 42.059 -0.078 0.000 0.966 137 L HN 0.363 nan 8.230 nan 0.000 0.454 138 V N 0.292 120.140 119.914 -0.110 0.000 2.270 138 V HA -0.250 3.885 4.120 0.026 0.000 0.245 138 V C 2.789 178.861 176.094 -0.036 0.000 1.043 138 V CA 1.877 64.138 62.300 -0.065 0.000 1.014 138 V CB -0.867 30.930 31.823 -0.043 0.000 0.645 138 V HN 0.472 nan 8.190 nan 0.000 0.447 139 A N 0.200 122.999 122.820 -0.035 0.000 1.877 139 A HA -0.245 4.090 4.320 0.026 0.000 0.216 139 A C 1.950 179.552 177.584 0.029 0.000 1.186 139 A CA 2.171 54.207 52.037 -0.001 0.000 0.620 139 A CB -0.676 18.316 19.000 -0.013 0.000 0.822 139 A HN 0.539 nan 8.150 nan 0.000 0.443 140 D N -0.787 119.614 120.400 0.001 0.000 2.183 140 D HA -0.068 4.588 4.640 0.026 0.000 0.203 140 D C 1.928 178.247 176.300 0.031 0.000 0.969 140 D CA 0.777 54.800 54.000 0.039 0.000 0.842 140 D CB -0.252 40.541 40.800 -0.012 0.000 0.957 140 D HN 0.239 nan 8.370 nan 0.000 0.484 141 M N 0.201 119.769 119.600 -0.052 0.000 2.213 141 M HA -0.049 4.446 4.480 0.026 0.000 0.263 141 M C 1.997 178.264 176.300 -0.054 0.000 1.062 141 M CA 1.076 56.307 55.300 -0.114 0.000 1.105 141 M CB -0.589 31.954 32.600 -0.095 0.000 1.385 141 M HN 0.018 nan 8.290 nan 0.000 0.417 142 R N -0.821 119.683 120.500 0.007 0.000 2.073 142 R HA -0.169 4.187 4.340 0.026 0.000 0.234 142 R C 2.134 178.462 176.300 0.046 0.000 1.134 142 R CA 1.598 57.714 56.100 0.027 0.000 0.952 142 R CB -0.689 29.636 30.300 0.042 0.000 0.850 142 R HN 0.266 nan 8.270 nan 0.000 0.433 143 F N 2.501 122.440 119.950 -0.019 0.000 2.095 143 F HA -0.243 4.299 4.527 0.025 0.000 0.298 143 F C 1.744 177.565 175.800 0.035 0.000 1.104 143 F CA 1.601 59.623 58.000 0.037 0.000 1.232 143 F CB -0.196 38.844 39.000 0.066 0.000 0.987 143 F HN -0.035 nan 8.300 nan 0.000 0.475 144 N N 0.496 119.174 118.700 -0.036 0.000 2.166 144 N HA -0.153 4.603 4.740 0.026 0.000 0.186 144 N C 2.069 177.492 175.510 -0.145 0.000 1.019 144 N CA 1.678 54.587 53.050 -0.235 0.000 0.856 144 N CB -0.838 37.017 38.487 -1.054 0.000 0.993 144 N HN 0.276 nan 8.380 nan 0.000 0.426 145 V N 0.886 120.751 119.914 -0.082 0.000 2.343 145 V HA -0.175 3.961 4.120 0.026 0.000 0.247 145 V C 2.446 178.478 176.094 -0.104 0.000 1.051 145 V CA 1.151 63.460 62.300 0.015 0.000 1.036 145 V CB -0.560 31.275 31.823 0.020 0.000 0.654 145 V HN 0.063 nan 8.190 nan 0.000 0.451 146 V N -0.166 119.613 119.914 -0.225 0.000 2.287 146 V HA -0.264 3.872 4.120 0.026 0.000 0.248 146 V C 2.706 178.440 176.094 -0.600 0.000 1.053 146 V CA 2.093 64.144 62.300 -0.414 0.000 1.027 146 V CB -0.851 30.707 31.823 -0.441 0.000 0.646 146 V HN 0.422 nan 8.190 nan 0.000 0.447 147 R N 0.274 120.454 120.500 -0.533 0.000 2.096 147 R HA -0.170 4.186 4.340 0.026 0.000 0.240 147 R C 2.187 178.432 176.300 -0.091 0.000 1.139 147 R CA 1.814 57.750 56.100 -0.274 0.000 0.952 147 R CB -0.528 29.751 30.300 -0.035 0.000 0.854 147 R HN 0.564 nan 8.270 nan 0.000 0.436 148 E N -0.289 119.929 120.200 0.029 0.000 2.208 148 E HA -0.015 4.350 4.350 0.026 0.000 0.193 148 E C 1.994 178.580 176.600 -0.024 0.000 0.988 148 E CA 0.678 57.145 56.400 0.111 0.000 0.828 148 E CB -0.051 29.792 29.700 0.239 0.000 0.763 148 E HN 0.221 nan 8.360 nan 0.000 0.478 149 S N 1.265 116.888 115.700 -0.128 0.000 2.357 149 S HA -0.080 4.406 4.470 0.026 0.000 0.221 149 S C 1.741 176.208 174.600 -0.221 0.000 1.031 149 S CA 0.718 58.820 58.200 -0.162 0.000 0.982 149 S CB 0.006 63.094 63.200 -0.187 0.000 0.853 149 S HN 0.214 nan 8.310 nan 0.000 0.458 150 E N 1.788 121.748 120.200 -0.399 0.000 2.110 150 E HA -0.048 4.318 4.350 0.026 0.000 0.193 150 E C 2.331 178.817 176.600 -0.190 0.000 0.988 150 E CA 1.049 57.182 56.400 -0.445 0.000 0.804 150 E CB -0.477 28.565 29.700 -1.097 0.000 0.745 150 E HN 0.469 nan 8.360 nan 0.000 0.458 151 A N 1.557 124.317 122.820 -0.099 0.000 1.877 151 A HA -0.196 4.140 4.320 0.026 0.000 0.216 151 A C 2.238 179.823 177.584 0.001 0.000 1.186 151 A CA 1.714 53.767 52.037 0.026 0.000 0.620 151 A CB -0.521 18.534 19.000 0.091 0.000 0.822 151 A HN 0.114 nan 8.150 nan 0.000 0.443 152 R N -0.951 119.532 120.500 -0.029 0.000 2.115 152 R HA -0.099 4.256 4.340 0.026 0.000 0.230 152 R C 2.024 178.299 176.300 -0.042 0.000 1.111 152 R CA 1.336 57.412 56.100 -0.040 0.000 0.976 152 R CB -0.363 29.902 30.300 -0.058 0.000 0.870 152 R HN 0.467 nan 8.270 nan 0.000 0.445 153 L N 1.202 122.391 121.223 -0.055 0.000 2.012 153 L HA -0.215 4.141 4.340 0.026 0.000 0.210 153 L C 1.974 178.837 176.870 -0.011 0.000 1.073 153 L CA 1.855 56.669 54.840 -0.044 0.000 0.748 153 L CB -0.420 41.599 42.059 -0.067 0.000 0.891 153 L HN 0.215 nan 8.230 nan 0.000 0.431 154 Q N -1.255 118.547 119.800 0.002 0.000 2.084 154 Q HA -0.162 4.193 4.340 0.026 0.000 0.202 154 Q C 2.182 178.207 176.000 0.043 0.000 0.978 154 Q CA 1.777 57.600 55.803 0.033 0.000 0.844 154 Q CB -0.251 28.521 28.738 0.057 0.000 0.898 154 Q HN 0.472 nan 8.270 nan 0.000 0.426 155 V N 0.432 120.367 119.914 0.035 0.000 2.407 155 V HA -0.245 3.891 4.120 0.026 0.000 0.248 155 V C 2.136 178.266 176.094 0.060 0.000 1.055 155 V CA 1.833 64.160 62.300 0.046 0.000 1.049 155 V CB -0.410 31.426 31.823 0.021 0.000 0.662 155 V HN 0.290 nan 8.190 nan 0.000 0.455 156 S N -0.418 115.299 115.700 0.027 0.000 2.368 156 S HA -0.173 4.313 4.470 0.026 0.000 0.224 156 S C 2.104 176.754 174.600 0.083 0.000 1.029 156 S CA 1.412 59.628 58.200 0.026 0.000 0.988 156 S CB -0.268 62.919 63.200 -0.022 0.000 0.838 156 S HN 0.548 nan 8.310 nan 0.000 0.462 157 R N 0.819 121.356 120.500 0.061 0.000 2.073 157 R HA 0.018 4.373 4.340 0.026 0.000 0.234 157 R C 2.241 178.592 176.300 0.086 0.000 1.134 157 R CA 1.135 57.276 56.100 0.067 0.000 0.952 157 R CB -0.600 29.727 30.300 0.046 0.000 0.850 157 R HN 0.333 nan 8.270 nan 0.000 0.433 158 L N -0.516 120.759 121.223 0.087 0.000 2.079 158 L HA -0.243 4.112 4.340 0.026 0.000 0.210 158 L C 2.351 179.278 176.870 0.094 0.000 1.081 158 L CA 1.281 56.170 54.840 0.081 0.000 0.752 158 L CB -0.503 41.603 42.059 0.079 0.000 0.896 158 L HN 0.221 nan 8.230 nan 0.000 0.433 159 Y N 0.242 120.549 120.300 0.012 0.000 2.207 159 Y HA -0.269 4.297 4.550 0.026 0.000 0.287 159 Y C 2.400 178.305 175.900 0.010 0.000 1.156 159 Y CA 1.757 59.863 58.100 0.010 0.000 1.182 159 Y CB 0.038 38.499 38.460 0.003 0.000 0.979 159 Y HN 0.048 nan 8.280 nan 0.000 0.521 160 S N -0.117 115.656 115.700 0.120 0.000 2.634 160 S HA 0.110 4.595 4.470 0.026 0.000 0.221 160 S C 1.083 175.684 174.600 0.002 0.000 0.952 160 S CA 0.257 58.485 58.200 0.047 0.000 0.930 160 S CB -0.202 63.054 63.200 0.093 0.000 0.780 160 S HN 0.474 nan 8.310 nan 0.000 0.498 161 M N 0.485 120.079 119.600 -0.009 0.000 2.313 161 M HA 0.187 4.683 4.480 0.026 0.000 0.273 161 M C 0.480 176.763 176.300 -0.028 0.000 1.049 161 M CA 0.228 55.525 55.300 -0.005 0.000 1.004 161 M CB 1.153 33.764 32.600 0.018 0.000 1.461 161 M HN 0.065 nan 8.290 nan 0.000 0.514 162 T N -0.500 114.010 114.554 -0.073 0.000 2.868 162 T HA 0.307 4.672 4.350 0.026 0.000 0.306 162 T C -0.490 174.125 174.700 -0.142 0.000 1.224 162 T CA -0.466 61.584 62.100 -0.084 0.000 1.012 162 T CB 1.707 70.533 68.868 -0.069 0.000 1.221 162 T HN 0.245 nan 8.240 nan 0.000 0.499 163 E N 0.992 121.127 120.200 -0.108 0.000 2.538 163 E HA 0.117 4.482 4.350 0.026 0.000 0.207 163 E C -0.406 176.135 176.600 -0.100 0.000 1.002 163 E CA -0.301 56.027 56.400 -0.120 0.000 0.952 163 E CB 0.480 30.134 29.700 -0.077 0.000 1.031 163 E HN 0.513 nan 8.360 nan 0.000 0.476 164 D N 1.911 122.260 120.400 -0.085 0.000 2.382 164 D HA -0.052 4.603 4.640 0.026 0.000 0.259 164 D C 0.763 177.024 176.300 -0.064 0.000 1.224 164 D CA 0.325 54.288 54.000 -0.062 0.000 0.894 164 D CB 0.907 41.680 40.800 -0.045 0.000 1.127 164 D HN -0.008 nan 8.370 nan 0.000 0.487 165 E N 2.630 122.801 120.200 -0.048 0.000 2.274 165 E HA -0.057 4.309 4.350 0.026 0.000 0.194 165 E C 1.778 178.374 176.600 -0.008 0.000 0.996 165 E CA 0.353 56.737 56.400 -0.027 0.000 0.840 165 E CB 0.006 29.697 29.700 -0.015 0.000 0.772 165 E HN 0.711 nan 8.360 nan 0.000 0.491 166 G N 0.974 109.758 108.800 -0.026 0.000 2.394 166 G HA2 -0.174 3.802 3.960 0.026 0.000 0.214 166 G HA3 -0.174 3.802 3.960 0.026 0.000 0.214 166 G C 1.818 176.718 174.900 -0.000 0.000 1.176 166 G CA 0.690 45.772 45.100 -0.029 0.000 0.786 166 G HN 0.173 nan 8.290 nan 0.000 0.533 167 V N 0.854 120.764 119.914 -0.006 0.000 2.295 167 V HA -0.198 3.937 4.120 0.026 0.000 0.246 167 V C 2.905 179.030 176.094 0.051 0.000 1.049 167 V CA 2.086 64.398 62.300 0.020 0.000 1.024 167 V CB -0.538 31.286 31.823 0.002 0.000 0.648 167 V HN 0.295 nan 8.190 nan 0.000 0.447 168 R N -0.071 120.443 120.500 0.023 0.000 2.105 168 R HA -0.207 4.148 4.340 0.026 0.000 0.239 168 R C 2.144 178.549 176.300 0.175 0.000 1.135 168 R CA 1.771 57.922 56.100 0.085 0.000 0.967 168 R CB -0.504 29.783 30.300 -0.022 0.000 0.861 168 R HN 0.594 nan 8.270 nan 0.000 0.442 169 D N 0.678 121.164 120.400 0.142 0.000 2.104 169 D HA -0.211 4.444 4.640 0.026 0.000 0.194 169 D C 1.855 178.322 176.300 0.279 0.000 0.994 169 D CA 1.329 55.450 54.000 0.203 0.000 0.830 169 D CB -0.018 40.880 40.800 0.164 0.000 0.959 169 D HN 0.090 nan 8.370 nan 0.000 0.452 170 M N -0.345 119.397 119.600 0.236 0.000 2.086 170 M HA -0.157 4.338 4.480 0.026 0.000 0.261 170 M C 2.112 178.528 176.300 0.193 0.000 1.067 170 M CA 1.290 56.744 55.300 0.257 0.000 1.116 170 M CB -0.118 32.587 32.600 0.175 0.000 1.348 170 M HN 0.113 nan 8.290 nan 0.000 0.407 171 L N 0.021 121.339 121.223 0.157 0.000 2.042 171 L HA -0.257 4.098 4.340 0.026 0.000 0.210 171 L C 2.396 179.314 176.870 0.080 0.000 1.076 171 L CA 1.484 56.401 54.840 0.129 0.000 0.749 171 L CB -0.753 41.420 42.059 0.190 0.000 0.893 171 L HN 0.317 nan 8.230 nan 0.000 0.432 172 K N -0.572 119.893 120.400 0.107 0.000 2.097 172 K HA -0.206 4.129 4.320 0.026 0.000 0.206 172 K C 2.059 178.620 176.600 -0.064 0.000 1.049 172 K CA 1.488 57.783 56.287 0.014 0.000 0.933 172 K CB -0.277 32.259 32.500 0.059 0.000 0.717 172 K HN 0.103 nan 8.250 nan 0.000 0.442 173 F N 1.883 121.689 119.950 -0.241 0.000 2.102 173 F HA -0.160 4.382 4.527 0.025 0.000 0.298 173 F C 1.733 177.349 175.800 -0.306 0.000 1.105 173 F CA 1.347 59.089 58.000 -0.430 0.000 1.239 173 F CB -0.227 38.272 39.000 -0.834 0.000 0.991 173 F HN -0.126 nan 8.300 nan 0.000 0.474 174 L N -0.206 120.880 121.223 -0.229 0.000 2.083 174 L HA -0.241 4.114 4.340 0.026 0.000 0.209 174 L C 2.506 179.200 176.870 -0.294 0.000 1.083 174 L CA 1.043 55.688 54.840 -0.325 0.000 0.752 174 L CB -0.854 41.113 42.059 -0.153 0.000 0.899 174 L HN 0.241 nan 8.230 nan 0.000 0.433 175 L N -0.242 120.856 121.223 -0.209 0.000 2.042 175 L HA -0.239 4.117 4.340 0.026 0.000 0.210 175 L C 2.905 179.627 176.870 -0.246 0.000 1.076 175 L CA 1.338 56.064 54.840 -0.190 0.000 0.749 175 L CB -0.730 41.231 42.059 -0.163 0.000 0.893 175 L HN 0.270 nan 8.230 nan 0.000 0.432 176 A N -0.340 122.292 122.820 -0.314 0.000 1.898 176 A HA -0.162 4.174 4.320 0.026 0.000 0.216 176 A C 2.336 179.673 177.584 -0.412 0.000 1.181 176 A CA 1.169 53.009 52.037 -0.329 0.000 0.620 176 A CB -0.345 18.453 19.000 -0.338 0.000 0.819 176 A HN 0.236 nan 8.150 nan 0.000 0.442 177 R N 0.185 120.327 120.500 -0.597 0.000 2.096 177 R HA -0.102 4.254 4.340 0.026 0.000 0.235 177 R C 1.778 177.675 176.300 -0.671 0.000 1.127 177 R CA 1.610 57.307 56.100 -0.672 0.000 0.968 177 R CB -0.852 29.024 30.300 -0.706 0.000 0.861 177 R HN 0.755 nan 8.270 nan 0.000 0.440 178 E N -0.332 119.631 120.200 -0.395 0.000 2.150 178 E HA -0.092 4.274 4.350 0.026 0.000 0.193 178 E C 1.756 178.266 176.600 -0.151 0.000 0.985 178 E CA 1.400 57.683 56.400 -0.196 0.000 0.814 178 E CB -0.070 29.577 29.700 -0.089 0.000 0.752 178 E HN 0.253 nan 8.360 nan 0.000 0.466 179 T N 0.922 115.365 114.554 -0.186 0.000 2.652 179 T HA -0.246 4.120 4.350 0.026 0.000 0.267 179 T C 1.888 176.507 174.700 -0.134 0.000 1.039 179 T CA 1.713 63.729 62.100 -0.140 0.000 1.153 179 T CB -0.239 68.542 68.868 -0.145 0.000 0.863 179 T HN 0.107 nan 8.240 nan 0.000 0.428 180 Q N 0.732 120.416 119.800 -0.195 0.000 2.096 180 Q HA -0.151 4.205 4.340 0.026 0.000 0.204 180 Q C 1.862 177.800 176.000 -0.103 0.000 0.982 180 Q CA 1.939 57.650 55.803 -0.154 0.000 0.850 180 Q CB -0.533 28.099 28.738 -0.178 0.000 0.901 180 Q HN 0.794 nan 8.270 nan 0.000 0.422 181 H N -0.705 118.241 119.070 -0.207 0.000 2.357 181 H HA -0.061 4.510 4.556 0.025 0.000 0.301 181 H C 2.192 177.364 175.328 -0.259 0.000 1.082 181 H CA 0.970 56.806 56.048 -0.353 0.000 1.342 181 H CB 0.183 29.852 29.762 -0.154 0.000 1.389 181 H HN 0.401 nan 8.280 nan 0.000 0.511 182 Q N 0.675 120.507 119.800 0.054 0.000 2.045 182 Q HA -0.182 4.173 4.340 0.026 0.000 0.206 182 Q C 2.457 178.468 176.000 0.018 0.000 0.991 182 Q CA 1.472 57.314 55.803 0.066 0.000 0.851 182 Q CB -0.081 28.668 28.738 0.018 0.000 0.911 182 Q HN 0.473 nan 8.270 nan 0.000 0.418 183 L N 0.604 121.805 121.223 -0.037 0.000 2.056 183 L HA -0.247 4.109 4.340 0.026 0.000 0.207 183 L C 2.798 179.638 176.870 -0.051 0.000 1.078 183 L CA 1.534 56.351 54.840 -0.038 0.000 0.749 183 L CB -0.655 41.373 42.059 -0.051 0.000 0.901 183 L HN 0.384 nan 8.230 nan 0.000 0.433 184 Q N -0.554 119.164 119.800 -0.137 0.000 2.119 184 Q HA -0.201 4.154 4.340 0.026 0.000 0.201 184 Q C 2.106 178.054 176.000 -0.086 0.000 0.972 184 Q CA 1.576 57.281 55.803 -0.164 0.000 0.847 184 Q CB -0.501 28.063 28.738 -0.290 0.000 0.903 184 Q HN 0.305 nan 8.270 nan 0.000 0.433 185 F N 1.071 120.993 119.950 -0.046 0.000 2.234 185 F HA 0.051 4.594 4.527 0.025 0.000 0.299 185 F C 2.291 178.062 175.800 -0.048 0.000 1.087 185 F CA 0.740 58.697 58.000 -0.070 0.000 1.340 185 F CB -0.449 38.488 39.000 -0.104 0.000 1.031 185 F HN 0.030 nan 8.300 nan 0.000 0.500 186 M N -0.436 119.242 119.600 0.129 0.000 2.132 186 M HA -0.198 4.297 4.480 0.026 0.000 0.263 186 M C 2.249 178.577 176.300 0.048 0.000 1.065 186 M CA 1.507 56.847 55.300 0.066 0.000 1.122 186 M CB -0.340 32.283 32.600 0.039 0.000 1.365 186 M HN -0.102 nan 8.290 nan 0.000 0.411 187 K N 1.010 121.438 120.400 0.046 0.000 2.026 187 K HA -0.051 4.284 4.320 0.026 0.000 0.208 187 K C 1.817 178.456 176.600 0.065 0.000 1.048 187 K CA 1.858 58.175 56.287 0.050 0.000 0.929 187 K CB -0.548 31.980 32.500 0.047 0.000 0.713 187 K HN 0.241 nan 8.250 nan 0.000 0.439 188 A N 0.783 123.648 122.820 0.076 0.000 1.883 188 A HA -0.256 4.079 4.320 0.026 0.000 0.217 188 A C 2.245 179.740 177.584 -0.148 0.000 1.186 188 A CA 1.980 54.004 52.037 -0.021 0.000 0.624 188 A CB -0.797 18.204 19.000 0.002 0.000 0.822 188 A HN 0.614 nan 8.150 nan 0.000 0.444 189 Q N -0.323 119.444 119.800 -0.054 0.000 2.061 189 Q HA -0.257 4.098 4.340 0.026 0.000 0.204 189 Q C 1.918 177.905 176.000 -0.022 0.000 0.984 189 Q CA 2.045 57.820 55.803 -0.047 0.000 0.846 189 Q CB -0.203 28.534 28.738 -0.002 0.000 0.902 189 Q HN 0.792 nan 8.270 nan 0.000 0.421 190 E N 0.110 120.312 120.200 0.003 0.000 2.106 190 E HA -0.187 4.179 4.350 0.026 0.000 0.192 190 E C 1.971 178.584 176.600 0.022 0.000 0.984 190 E CA 1.208 57.618 56.400 0.018 0.000 0.806 190 E CB 0.034 29.749 29.700 0.024 0.000 0.750 190 E HN 0.473 nan 8.360 nan 0.000 0.458 191 E N 0.633 120.850 120.200 0.027 0.000 2.072 191 E HA -0.153 4.213 4.350 0.026 0.000 0.191 191 E C 2.193 178.816 176.600 0.038 0.000 0.985 191 E CA 0.686 57.121 56.400 0.057 0.000 0.801 191 E CB -0.026 29.765 29.700 0.151 0.000 0.750 191 E HN 0.225 nan 8.360 nan 0.000 0.452 192 L N 0.917 122.132 121.223 -0.013 0.000 2.093 192 L HA -0.177 4.178 4.340 0.026 0.000 0.208 192 L C 2.253 179.205 176.870 0.136 0.000 1.085 192 L CA 1.139 56.022 54.840 0.072 0.000 0.755 192 L CB -0.258 41.786 42.059 -0.024 0.000 0.904 192 L HN 0.097 nan 8.230 nan 0.000 0.435 193 E N -0.388 119.853 120.200 0.068 0.000 2.110 193 E HA -0.248 4.118 4.350 0.026 0.000 0.193 193 E C 2.116 178.747 176.600 0.051 0.000 0.988 193 E CA 0.883 57.325 56.400 0.071 0.000 0.804 193 E CB -0.038 29.688 29.700 0.044 0.000 0.745 193 E HN 0.344 nan 8.360 nan 0.000 0.458 194 E N 1.443 121.658 120.200 0.024 0.000 2.110 194 E HA -0.230 4.135 4.350 0.026 0.000 0.193 194 E C 1.929 178.504 176.600 -0.042 0.000 0.988 194 E CA 1.113 57.513 56.400 -0.000 0.000 0.804 194 E CB 0.074 29.775 29.700 0.001 0.000 0.745 194 E HN 0.101 nan 8.360 nan 0.000 0.458 195 K N -1.121 119.220 120.400 -0.098 0.000 2.076 195 K HA -0.119 4.216 4.320 0.026 0.000 0.204 195 K C 1.546 177.919 176.600 -0.379 0.000 1.051 195 K CA 1.130 57.238 56.287 -0.298 0.000 0.949 195 K CB 0.025 32.230 32.500 -0.492 0.000 0.726 195 K HN 0.097 nan 8.250 nan 0.000 0.443 196 Y N -0.926 119.382 120.300 0.013 0.000 2.498 196 Y HA 0.329 4.894 4.550 0.026 0.000 0.259 196 Y C 0.633 176.539 175.900 0.010 0.000 1.086 196 Y CA 0.290 58.396 58.100 0.011 0.000 1.287 196 Y CB 1.637 40.100 38.460 0.006 0.000 1.146 196 Y HN 0.201 nan 8.280 nan 0.000 0.523 197 G N 0.004 108.887 108.800 0.138 0.000 2.402 197 G HA2 -0.096 3.880 3.960 0.026 0.000 0.666 197 G HA3 -0.096 3.880 3.960 0.026 0.000 0.666 197 G C -0.305 174.640 174.900 0.076 0.000 1.402 197 G CA -0.431 44.722 45.100 0.089 0.000 0.920 197 G HN 0.008 nan 8.290 nan 0.000 0.651 198 I N 0.430 121.033 120.570 0.056 0.000 2.761 198 I HA 0.226 4.411 4.170 0.026 0.000 0.261 198 I C 1.065 177.208 176.117 0.043 0.000 1.198 198 I CA 0.080 61.408 61.300 0.047 0.000 1.482 198 I CB -0.088 37.937 38.000 0.042 0.000 1.100 198 I HN 0.454 nan 8.210 nan 0.000 0.445 199 I N 1.239 121.836 120.570 0.044 0.000 2.365 199 I HA 0.191 4.377 4.170 0.026 0.000 0.291 199 I C -0.134 176.002 176.117 0.031 0.000 1.004 199 I CA -0.430 60.891 61.300 0.034 0.000 1.311 199 I CB 1.002 39.023 38.000 0.034 0.000 1.401 199 I HN -0.363 nan 8.210 nan 0.000 0.491 200 V N 8.105 128.030 119.914 0.018 0.000 2.439 200 V HA 0.349 4.484 4.120 0.026 0.000 0.282 200 V C -1.738 174.355 176.094 -0.001 0.000 1.039 200 V CA -1.193 61.110 62.300 0.005 0.000 0.913 200 V CB 1.241 33.062 31.823 -0.003 0.000 0.983 200 V HN 0.686 nan 8.190 nan 0.000 0.460 201 P HA 0.305 nan 4.420 nan 0.000 0.276 201 P C 0.824 178.134 177.300 0.018 0.000 1.244 201 P CA -0.346 62.747 63.100 -0.013 0.000 0.801 201 P CB 0.902 32.587 31.700 -0.027 0.000 1.006 202 G N 0.454 109.279 108.800 0.043 0.000 2.920 202 G HA2 -0.050 3.925 3.960 0.026 0.000 0.208 202 G HA3 -0.050 3.925 3.960 0.026 0.000 0.208 202 G C 0.204 175.143 174.900 0.064 0.000 1.159 202 G CA -0.021 45.120 45.100 0.069 0.000 0.784 202 G HN 0.649 nan 8.290 nan 0.000 0.535 203 D N -0.526 119.905 120.400 0.051 0.000 2.670 203 D HA 0.146 4.802 4.640 0.026 0.000 0.255 203 D C 1.101 177.418 176.300 0.028 0.000 1.286 203 D CA -0.388 53.639 54.000 0.045 0.000 0.830 203 D CB 0.225 41.057 40.800 0.054 0.000 1.065 203 D HN 0.123 nan 8.370 nan 0.000 0.486 204 M N -0.260 119.355 119.600 0.025 0.000 2.414 204 M HA 0.173 4.669 4.480 0.026 0.000 0.357 204 M C 1.454 177.767 176.300 0.021 0.000 1.059 204 M CA -0.137 55.173 55.300 0.016 0.000 0.959 204 M CB 0.780 33.384 32.600 0.007 0.000 1.522 204 M HN 0.016 nan 8.290 nan 0.000 0.551 205 K N 1.317 121.736 120.400 0.032 0.000 2.147 205 K HA -0.154 4.181 4.320 0.026 0.000 0.205 205 K C 1.131 177.752 176.600 0.036 0.000 1.049 205 K CA 1.580 57.892 56.287 0.041 0.000 0.936 205 K CB 0.441 32.969 32.500 0.046 0.000 0.722 205 K HN 0.073 nan 8.250 nan 0.000 0.446 206 E N 0.203 120.419 120.200 0.027 0.000 2.427 206 E HA -0.019 4.347 4.350 0.026 0.000 0.196 206 E C 1.457 178.068 176.600 0.018 0.000 1.028 206 E CA 0.572 56.986 56.400 0.024 0.000 0.864 206 E CB 0.149 29.861 29.700 0.020 0.000 0.813 206 E HN 0.384 nan 8.360 nan 0.000 0.514 207 I N 0.805 121.379 120.570 0.006 0.000 2.628 207 I HA -0.046 4.140 4.170 0.026 0.000 0.255 207 I C 1.118 177.203 176.117 -0.054 0.000 1.119 207 I CA 0.042 61.330 61.300 -0.020 0.000 1.448 207 I CB -0.045 37.941 38.000 -0.023 0.000 1.133 207 I HN 0.080 nan 8.210 nan 0.000 0.438 208 E N 1.898 122.082 120.200 -0.027 0.000 2.422 208 E HA -0.077 4.288 4.350 0.026 0.000 0.260 208 E C -0.479 176.141 176.600 0.033 0.000 1.108 208 E CA -0.197 56.185 56.400 -0.030 0.000 0.943 208 E CB 0.308 30.027 29.700 0.032 0.000 0.961 208 E HN 0.211 nan 8.360 nan 0.000 0.443 209 H N 2.122 121.264 119.070 0.120 0.000 3.224 209 H HA 0.068 4.639 4.556 0.026 0.000 0.265 209 H C 0.445 175.849 175.328 0.127 0.000 1.461 209 H CA -0.339 55.798 56.048 0.149 0.000 1.509 209 H CB 0.244 30.178 29.762 0.286 0.000 1.686 209 H HN 0.507 nan 8.280 nan 0.000 0.514 210 S N 2.249 118.051 115.700 0.171 0.000 2.420 210 S HA -0.241 4.244 4.470 0.026 0.000 0.237 210 S C 1.938 176.559 174.600 0.035 0.000 1.023 210 S CA 1.366 59.630 58.200 0.107 0.000 0.991 210 S CB 0.059 63.297 63.200 0.063 0.000 0.792 210 S HN 0.800 nan 8.310 nan 0.000 0.488 211 E N 0.686 120.815 120.200 -0.118 0.000 2.209 211 E HA -0.169 4.196 4.350 0.026 0.000 0.196 211 E C 0.802 177.167 176.600 -0.391 0.000 0.993 211 E CA 1.100 57.298 56.400 -0.336 0.000 0.819 211 E CB -0.433 28.923 29.700 -0.573 0.000 0.745 211 E HN 0.605 nan 8.360 nan 0.000 0.477 212 F N 1.315 121.328 119.950 0.104 0.000 2.695 212 F HA 0.189 4.732 4.527 0.026 0.000 0.303 212 F C 2.184 178.049 175.800 0.108 0.000 1.091 212 F CA 0.303 58.361 58.000 0.097 0.000 1.300 212 F CB 0.508 39.562 39.000 0.090 0.000 1.071 212 F HN 0.087 nan 8.300 nan 0.000 0.578 213 S N -1.355 114.498 115.700 0.255 0.000 2.489 213 S HA -0.107 4.378 4.470 0.026 0.000 0.228 213 S C 0.903 175.539 174.600 0.060 0.000 0.995 213 S CA 1.001 59.317 58.200 0.192 0.000 0.934 213 S CB -0.501 62.841 63.200 0.237 0.000 0.771 213 S HN 0.453 nan 8.310 nan 0.000 0.522 214 H N -0.084 119.067 119.070 0.135 0.000 2.767 214 H HA 0.492 5.064 4.556 0.026 0.000 0.260 214 H C -0.925 174.551 175.328 0.247 0.000 1.172 214 H CA -0.358 55.796 56.048 0.177 0.000 1.048 214 H CB 0.880 30.679 29.762 0.062 0.000 1.697 214 H HN 0.188 nan 8.280 nan 0.000 0.606 215 V N 2.271 122.344 119.914 0.265 0.000 2.364 215 V HA 0.091 4.227 4.120 0.026 0.000 0.272 215 V C -0.138 176.038 176.094 0.137 0.000 1.036 215 V CA -0.854 61.568 62.300 0.204 0.000 0.880 215 V CB 1.414 33.343 31.823 0.175 0.000 0.991 215 V HN 0.187 nan 8.190 nan 0.000 0.460 216 L N 7.414 128.700 121.223 0.105 0.000 2.315 216 L HA 0.448 4.804 4.340 0.026 0.000 0.283 216 L C -0.101 176.717 176.870 -0.087 0.000 1.089 216 L CA 0.250 55.091 54.840 0.002 0.000 0.833 216 L CB 0.498 42.586 42.059 0.048 0.000 1.170 216 L HN 0.626 nan 8.230 nan 0.000 0.442 217 M N 4.865 124.431 119.600 -0.057 0.000 2.129 217 M HA 0.205 4.700 4.480 0.026 0.000 0.348 217 M C 0.162 176.359 176.300 -0.173 0.000 1.116 217 M CA -0.310 54.898 55.300 -0.154 0.000 1.022 217 M CB 0.788 33.392 32.600 0.006 0.000 1.599 217 M HN 0.525 nan 8.290 nan 0.000 0.449 218 N N 2.509 120.979 118.700 -0.383 0.000 2.895 218 N HA 0.141 4.897 4.740 0.026 0.000 0.277 218 N C -0.258 175.105 175.510 -0.246 0.000 1.185 218 N CA 0.162 53.071 53.050 -0.234 0.000 1.106 218 N CB -0.057 38.261 38.487 -0.283 0.000 1.422 218 N HN 0.460 nan 8.380 nan 0.000 0.521 219 F N -0.193 119.731 119.950 -0.043 0.000 2.615 219 F HA 0.186 4.729 4.527 0.026 0.000 0.297 219 F C 1.514 177.307 175.800 -0.011 0.000 1.124 219 F CA 0.164 58.145 58.000 -0.031 0.000 1.451 219 F CB 0.226 39.205 39.000 -0.035 0.000 1.103 219 F HN 0.242 nan 8.300 nan 0.000 0.569 220 S N 0.087 115.874 115.700 0.146 0.000 2.501 220 S HA 0.175 4.661 4.470 0.026 0.000 0.301 220 S C 0.641 175.283 174.600 0.069 0.000 1.096 220 S CA -0.778 57.480 58.200 0.097 0.000 1.063 220 S CB 0.846 64.099 63.200 0.089 0.000 1.042 220 S HN 0.309 nan 8.310 nan 0.000 0.494 221 D N 3.117 123.549 120.400 0.054 0.000 2.371 221 D HA 0.077 4.732 4.640 0.026 0.000 0.221 221 D C 0.985 177.317 176.300 0.053 0.000 0.986 221 D CA 0.142 54.169 54.000 0.046 0.000 0.899 221 D CB -0.860 39.960 40.800 0.034 0.000 0.902 221 D HN 0.524 nan 8.370 nan 0.000 0.530 222 G N 0.899 109.733 108.800 0.058 0.000 2.559 222 G HA2 0.179 4.154 3.960 0.026 0.000 0.235 222 G HA3 0.179 4.154 3.960 0.026 0.000 0.235 222 G C 0.286 175.232 174.900 0.076 0.000 1.266 222 G CA 0.097 45.232 45.100 0.057 0.000 0.847 222 G HN 0.267 nan 8.290 nan 0.000 0.583 223 D N -0.593 119.842 120.400 0.059 0.000 2.431 223 D HA 0.092 4.747 4.640 0.026 0.000 0.213 223 D C 1.837 178.153 176.300 0.027 0.000 1.130 223 D CA 0.371 54.406 54.000 0.059 0.000 0.834 223 D CB -0.090 40.728 40.800 0.030 0.000 0.985 223 D HN 0.455 nan 8.370 nan 0.000 0.504 224 G N 1.245 110.068 108.800 0.039 0.000 2.442 224 G HA2 -0.311 3.664 3.960 0.026 0.000 0.219 224 G HA3 -0.311 3.664 3.960 0.026 0.000 0.219 224 G C 1.606 176.533 174.900 0.045 0.000 1.141 224 G CA 1.343 46.456 45.100 0.023 0.000 0.763 224 G HN 0.448 nan 8.290 nan 0.000 0.554 225 S N -0.016 115.766 115.700 0.137 0.000 2.515 225 S HA 0.044 4.530 4.470 0.026 0.000 0.231 225 S C 1.918 176.633 174.600 0.192 0.000 0.987 225 S CA 1.346 59.715 58.200 0.283 0.000 0.936 225 S CB -0.095 63.283 63.200 0.297 0.000 0.766 225 S HN 0.459 nan 8.310 nan 0.000 0.528 226 K N 1.326 121.658 120.400 -0.112 0.000 2.280 226 K HA 0.065 4.401 4.320 0.026 0.000 0.202 226 K C 2.054 178.487 176.600 -0.278 0.000 1.047 226 K CA 0.855 56.788 56.287 -0.590 0.000 0.942 226 K CB -0.555 31.523 32.500 -0.702 0.000 0.739 226 K HN 0.507 nan 8.250 nan 0.000 0.457 227 A N 0.213 122.937 122.820 -0.159 0.000 2.070 227 A HA -0.117 4.218 4.320 0.026 0.000 0.220 227 A C 1.542 179.015 177.584 -0.185 0.000 1.159 227 A CA 0.991 52.917 52.037 -0.186 0.000 0.656 227 A CB -0.592 18.261 19.000 -0.244 0.000 0.800 227 A HN 0.348 nan 8.150 nan 0.000 0.453 228 F N 0.155 120.057 119.950 -0.079 0.000 2.407 228 F HA 0.056 4.598 4.527 0.026 0.000 0.299 228 F C 1.206 177.053 175.800 0.077 0.000 1.097 228 F CA 0.629 58.604 58.000 -0.042 0.000 1.422 228 F CB -0.092 38.763 39.000 -0.242 0.000 1.067 228 F HN 0.276 nan 8.300 nan 0.000 0.539 229 E N 0.183 120.489 120.200 0.177 0.000 2.480 229 E HA 0.192 4.558 4.350 0.026 0.000 0.258 229 E C 1.296 177.998 176.600 0.170 0.000 0.984 229 E CA 0.787 57.298 56.400 0.185 0.000 0.930 229 E CB 0.151 29.873 29.700 0.038 0.000 0.936 229 E HN 0.453 nan 8.360 nan 0.000 0.466 230 G N 3.496 112.425 108.800 0.214 0.000 2.234 230 G HA2 -0.335 3.640 3.960 0.026 0.000 0.260 230 G HA3 -0.335 3.640 3.960 0.026 0.000 0.260 230 G C 0.164 175.157 174.900 0.156 0.000 0.987 230 G CA 0.408 45.596 45.100 0.147 0.000 0.625 230 G HN 0.602 nan 8.290 nan 0.000 0.532 231 Q N 0.087 120.040 119.800 0.256 0.000 2.373 231 Q HA 0.466 4.821 4.340 0.026 0.000 0.255 231 Q C 0.345 176.446 176.000 0.169 0.000 0.980 231 Q CA -0.259 55.690 55.803 0.243 0.000 0.882 231 Q CB 1.792 30.736 28.738 0.344 0.000 1.249 231 Q HN 0.202 nan 8.270 nan 0.000 0.438 232 V N 2.400 122.357 119.914 0.072 0.000 2.427 232 V HA 0.219 4.354 4.120 0.026 0.000 0.268 232 V C 0.409 176.459 176.094 -0.075 0.000 1.046 232 V CA -0.314 61.967 62.300 -0.031 0.000 0.970 232 V CB 0.380 32.198 31.823 -0.009 0.000 1.001 232 V HN 0.844 nan 8.190 nan 0.000 0.476 233 A N 4.573 127.206 122.820 -0.312 0.000 2.327 233 A HA 0.313 4.649 4.320 0.026 0.000 0.255 233 A C 1.384 178.924 177.584 -0.073 0.000 1.099 233 A CA -0.218 51.629 52.037 -0.317 0.000 0.801 233 A CB 0.142 18.725 19.000 -0.695 0.000 1.062 233 A HN 0.891 nan 8.150 nan 0.000 0.496 234 K N -0.421 119.981 120.400 0.004 0.000 2.360 234 K HA -0.146 4.189 4.320 0.026 0.000 0.201 234 K C 0.544 177.157 176.600 0.022 0.000 1.046 234 K CA 1.645 57.950 56.287 0.030 0.000 0.945 234 K CB -0.019 32.513 32.500 0.053 0.000 0.750 234 K HN 0.823 nan 8.250 nan 0.000 0.464 235 D N -1.570 118.846 120.400 0.026 0.000 2.328 235 D HA 0.042 4.697 4.640 0.026 0.000 0.226 235 D C 1.006 177.313 176.300 0.012 0.000 1.066 235 D CA 0.723 54.747 54.000 0.040 0.000 0.861 235 D CB 0.314 41.169 40.800 0.090 0.000 0.912 235 D HN 0.283 nan 8.370 nan 0.000 0.521 236 G N 0.255 109.046 108.800 -0.015 0.000 2.195 236 G HA2 -0.294 3.681 3.960 0.026 0.000 0.246 236 G HA3 -0.294 3.681 3.960 0.026 0.000 0.246 236 G C -0.005 174.848 174.900 -0.077 0.000 0.984 236 G CA 0.174 45.251 45.100 -0.038 0.000 0.633 236 G HN 0.595 nan 8.290 nan 0.000 0.525 237 E N 0.849 120.981 120.200 -0.113 0.000 2.191 237 E HA 0.567 4.932 4.350 0.026 0.000 0.278 237 E C 0.305 176.788 176.600 -0.194 0.000 0.972 237 E CA -0.839 55.432 56.400 -0.214 0.000 0.804 237 E CB 0.645 30.036 29.700 -0.516 0.000 1.110 237 E HN 0.275 nan 8.360 nan 0.000 0.394 238 K N 2.624 122.937 120.400 -0.146 0.000 2.295 238 K HA 0.143 4.479 4.320 0.026 0.000 0.270 238 K C -0.575 175.996 176.600 -0.048 0.000 1.011 238 K CA -0.256 55.973 56.287 -0.097 0.000 0.953 238 K CB 0.457 32.957 32.500 -0.000 0.000 0.956 238 K HN 0.313 nan 8.250 nan 0.000 0.477 239 F N 1.148 121.204 119.950 0.177 0.000 2.484 239 F HA 0.047 4.590 4.527 0.026 0.000 0.360 239 F C 1.404 177.303 175.800 0.165 0.000 1.101 239 F CA -0.235 57.879 58.000 0.191 0.000 1.251 239 F CB 0.503 39.621 39.000 0.196 0.000 1.132 239 F HN 0.502 nan 8.300 nan 0.000 0.570 240 T N -0.011 114.761 114.554 0.363 0.000 2.923 240 T HA 0.565 4.930 4.350 0.026 0.000 0.281 240 T C -1.480 173.411 174.700 0.318 0.000 0.995 240 T CA -0.725 61.538 62.100 0.273 0.000 0.985 240 T CB 1.662 70.636 68.868 0.177 0.000 1.114 240 T HN 0.501 nan 8.240 nan 0.000 0.548 241 Y N 0.055 120.421 120.300 0.110 0.000 2.421 241 Y HA 0.491 5.056 4.550 0.026 0.000 0.339 241 Y C -0.777 175.150 175.900 0.045 0.000 0.996 241 Y CA -0.841 57.304 58.100 0.076 0.000 1.046 241 Y CB 2.097 40.602 38.460 0.076 0.000 1.226 241 Y HN 0.883 nan 8.280 nan 0.000 0.445 242 Q N 5.416 124.898 119.800 -0.529 0.000 2.381 242 Q HA 0.218 4.574 4.340 0.026 0.000 0.263 242 Q C 0.222 175.827 176.000 -0.658 0.000 1.030 242 Q CA -0.266 55.296 55.803 -0.403 0.000 0.772 242 Q CB 1.474 30.078 28.738 -0.224 0.000 1.232 242 Q HN 0.990 nan 8.270 nan 0.000 0.476 243 E N 3.079 123.016 120.200 -0.437 0.000 2.150 243 E HA -0.089 4.276 4.350 0.026 0.000 0.193 243 E C -0.288 176.175 176.600 -0.229 0.000 0.985 243 E CA 0.835 57.069 56.400 -0.275 0.000 0.814 243 E CB 0.439 30.155 29.700 0.026 0.000 0.752 243 E HN 0.494 nan 8.360 nan 0.000 0.466 244 N N 1.545 120.118 118.700 -0.211 0.000 2.716 244 N HA 0.226 4.982 4.740 0.026 0.000 0.253 244 N C -2.734 172.637 175.510 -0.232 0.000 1.170 244 N CA -1.162 51.771 53.050 -0.195 0.000 0.807 244 N CB 1.694 40.117 38.487 -0.105 0.000 1.183 244 N HN 0.012 nan 8.380 nan 0.000 0.524 245 P HA -0.018 nan 4.420 nan 0.000 0.267 245 P C -0.136 177.042 177.300 -0.203 0.000 1.200 245 P CA 0.299 63.170 63.100 -0.383 0.000 0.772 245 P CB 0.709 31.852 31.700 -0.929 0.000 0.855 246 E N 1.060 121.207 120.200 -0.089 0.000 2.195 246 E HA 0.642 5.008 4.350 0.026 0.000 0.271 246 E C -1.068 175.535 176.600 0.005 0.000 0.923 246 E CA -1.449 54.933 56.400 -0.031 0.000 0.790 246 E CB 1.565 31.260 29.700 -0.008 0.000 1.155 246 E HN 0.294 nan 8.360 nan 0.000 0.402 247 A N 4.124 126.952 122.820 0.013 0.000 2.343 247 A HA 0.276 4.612 4.320 0.026 0.000 0.305 247 A C 0.355 177.940 177.584 0.003 0.000 1.308 247 A CA -0.498 51.549 52.037 0.016 0.000 0.949 247 A CB -0.263 18.748 19.000 0.019 0.000 1.148 247 A HN 0.828 nan 8.150 nan 0.000 0.545 248 M N 2.455 122.050 119.600 -0.008 0.000 2.382 248 M HA 0.138 4.633 4.480 0.026 0.000 0.247 248 M C 1.670 177.964 176.300 -0.011 0.000 1.104 248 M CA 0.800 56.097 55.300 -0.005 0.000 1.030 248 M CB 0.688 33.283 32.600 -0.008 0.000 1.424 248 M HN 0.734 nan 8.290 nan 0.000 0.486 249 G N 0.362 109.150 108.800 -0.020 0.000 3.088 249 G HA2 0.459 4.434 3.960 0.026 0.000 0.217 249 G HA3 0.459 4.434 3.960 0.026 0.000 0.217 249 G C 0.762 175.650 174.900 -0.019 0.000 1.159 249 G CA 0.295 45.382 45.100 -0.021 0.000 0.760 249 G HN 0.575 nan 8.290 nan 0.000 0.550 250 G N -0.073 108.717 108.800 -0.015 0.000 2.855 250 G HA2 -0.213 3.763 3.960 0.026 0.000 0.352 250 G HA3 -0.213 3.763 3.960 0.026 0.000 0.352 250 G C -0.315 174.558 174.900 -0.044 0.000 1.415 250 G CA -0.350 44.740 45.100 -0.017 0.000 0.871 250 G HN 0.532 nan 8.290 nan 0.000 0.543 251 I N 2.874 123.408 120.570 -0.060 0.000 2.312 251 I HA 0.321 4.506 4.170 0.026 0.000 0.290 251 I C -1.318 174.624 176.117 -0.292 0.000 1.008 251 I CA -1.637 59.573 61.300 -0.149 0.000 1.226 251 I CB 1.501 39.436 38.000 -0.109 0.000 1.371 251 I HN 0.427 nan 8.210 nan 0.000 0.468 252 P HA 0.317 nan 4.420 nan 0.000 0.276 252 P C -1.258 175.724 177.300 -0.529 0.000 1.244 252 P CA -0.343 62.592 63.100 -0.275 0.000 0.801 252 P CB 0.767 32.380 31.700 -0.146 0.000 1.006 253 H N 0.143 119.212 119.070 -0.001 0.000 3.240 253 H HA 0.373 4.945 4.556 0.026 0.000 0.326 253 H C -0.462 174.865 175.328 -0.001 0.000 1.015 253 H CA -0.545 55.502 56.048 -0.001 0.000 1.504 253 H CB 0.559 30.321 29.762 0.000 0.000 1.754 253 H HN 0.166 nan 8.280 nan 0.000 0.505 254 I N 2.539 123.164 120.570 0.092 0.000 2.519 254 I HA 0.083 4.269 4.170 0.026 0.000 0.287 254 I C 0.399 176.549 176.117 0.056 0.000 1.047 254 I CA -0.342 60.990 61.300 0.053 0.000 1.381 254 I CB 0.675 38.690 38.000 0.025 0.000 1.417 254 I HN 0.407 nan 8.210 nan 0.000 0.540 255 K N 5.995 126.417 120.400 0.036 0.000 2.448 255 K HA 0.199 4.534 4.320 0.026 0.000 0.278 255 K C -2.124 174.488 176.600 0.020 0.000 1.009 255 K CA -1.200 55.102 56.287 0.025 0.000 0.995 255 K CB -0.229 32.280 32.500 0.015 0.000 0.917 255 K HN 0.342 nan 8.250 nan 0.000 0.481 256 P HA -0.041 nan 4.420 nan 0.000 0.265 256 P C -0.014 177.290 177.300 0.006 0.000 1.193 256 P CA -0.014 63.095 63.100 0.015 0.000 0.765 256 P CB 0.583 32.292 31.700 0.015 0.000 0.823 257 G N 1.584 110.385 108.800 0.002 0.000 2.634 257 G HA2 0.054 4.029 3.960 0.026 0.000 0.255 257 G HA3 0.054 4.029 3.960 0.026 0.000 0.255 257 G C -0.261 174.627 174.900 -0.020 0.000 1.205 257 G CA -0.431 44.663 45.100 -0.010 0.000 0.884 257 G HN 0.540 nan 8.290 nan 0.000 0.549 258 D N 0.517 120.899 120.400 -0.030 0.000 2.506 258 D HA -0.004 4.652 4.640 0.026 0.000 0.234 258 D C -1.073 175.180 176.300 -0.078 0.000 1.143 258 D CA -0.970 53.004 54.000 -0.044 0.000 0.871 258 D CB 1.437 42.211 40.800 -0.043 0.000 1.190 258 D HN -0.058 nan 8.370 nan 0.000 0.459 259 P HA -0.095 nan 4.420 nan 0.000 0.221 259 P C 1.013 178.107 177.300 -0.343 0.000 1.145 259 P CA 1.014 64.027 63.100 -0.145 0.000 0.795 259 P CB 0.155 31.803 31.700 -0.087 0.000 0.775 260 R N -0.900 119.450 120.500 -0.249 0.000 2.285 260 R HA 0.015 4.370 4.340 0.026 0.000 0.213 260 R C 1.845 177.985 176.300 -0.266 0.000 1.068 260 R CA 0.699 56.640 56.100 -0.265 0.000 1.004 260 R CB -0.603 29.646 30.300 -0.085 0.000 0.873 260 R HN 0.293 nan 8.270 nan 0.000 0.467 261 L N -0.680 120.410 121.223 -0.221 0.000 2.446 261 L HA 0.043 4.398 4.340 0.026 0.000 0.219 261 L C 0.021 176.854 176.870 -0.061 0.000 1.116 261 L CA 0.056 54.849 54.840 -0.079 0.000 0.844 261 L CB -0.188 41.839 42.059 -0.054 0.000 0.970 261 L HN 0.351 nan 8.230 nan 0.000 0.457 262 H N -0.279 118.710 119.070 -0.136 0.000 2.770 262 H HA -0.130 4.441 4.556 0.026 0.000 0.309 262 H C -0.222 174.795 175.328 -0.520 0.000 1.206 262 H CA 0.155 55.962 56.048 -0.401 0.000 1.147 262 H CB -1.941 27.590 29.762 -0.385 0.000 1.422 262 H HN 0.354 nan 8.280 nan 0.000 0.420 263 N N 1.617 120.218 118.700 -0.164 0.000 3.124 263 N HA 0.046 4.801 4.740 0.026 0.000 0.284 263 N C -0.033 175.518 175.510 0.068 0.000 1.209 263 N CA 0.086 53.100 53.050 -0.059 0.000 1.149 263 N CB -0.236 38.245 38.487 -0.011 0.000 1.434 263 N HN 0.526 nan 8.380 nan 0.000 0.529 264 H N 0.600 119.693 119.070 0.040 0.000 3.004 264 H HA 0.115 4.687 4.556 0.026 0.000 0.267 264 H C 0.533 175.874 175.328 0.021 0.000 1.165 264 H CA -0.076 55.990 56.048 0.030 0.000 1.450 264 H CB 0.813 30.599 29.762 0.040 0.000 1.488 264 H HN 0.346 nan 8.280 nan 0.000 0.478 265 Q N 2.735 122.616 119.800 0.134 0.000 2.149 265 Q HA 0.221 4.576 4.340 0.026 0.000 0.221 265 Q C 0.716 176.747 176.000 0.053 0.000 0.807 265 Q CA -0.043 55.805 55.803 0.075 0.000 1.000 265 Q CB 1.721 30.493 28.738 0.056 0.000 1.157 265 Q HN 0.952 nan 8.270 nan 0.000 0.487 266 G N 0.000 108.829 108.800 0.049 0.000 5.446 266 G HA2 0.000 3.975 3.960 0.026 0.000 0.244 266 G HA3 0.000 3.975 3.960 0.026 0.000 0.244 266 G CA 0.000 45.114 45.100 0.024 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925