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 3aem_1_A DATA FIRST_RESID 3 DATA SEQUENCE AQDITTTLLH PKGDHVLHSH AYPIFQTSTF CFDSTQQGAD LFMGKGEGHI DATA SEQUENCE YSRLGNPTVE QFEEMVCSIE GAAGSAAFGS GMGAISSSTL AFLQKGDHLI DATA SEQUENCE AGDTLYGCTV SLFTHWLPRF GIEVDLIDTS DVEKVKAAWK PNTKMVYLES DATA SEQUENCE PANPTCKVSD IKGIAVVCHE RGARLVVDAT FTSPCFLKPL ELGADIALHS DATA SEQUENCE VSKYINGHGD VIGGVSSAKT AEDIATIKFY RKDAGSLMAP MDAFLCARGM DATA SEQUENCE KTLPIRMQIH MENGLKVAKF LEQHEKIVKV NHPGLESFPG HDIAKKQMTG DATA SEQUENCE YGSTFLFEMK SFEAAKKLME HLKVCTLAVS LGCVDTLIEH PASMTHAAVP DATA SEQUENCE ENIMRKQGIT PELVRISVGI ENVDDIIADL KQALELW 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.585 177.584 0.001 0.000 1.274 3 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 3 A CB 0.000 19.000 19.000 0.001 0.000 0.831 4 Q N 1.672 121.472 119.800 -0.001 0.000 2.283 4 Q HA 0.129 4.469 4.340 -0.000 0.000 0.301 4 Q C 0.091 176.096 176.000 0.007 0.000 1.063 4 Q CA 0.515 56.320 55.803 0.002 0.000 0.952 4 Q CB 0.403 29.141 28.738 -0.000 0.000 1.166 4 Q HN 0.714 nan 8.270 nan 0.000 0.381 5 D N 2.625 123.032 120.400 0.012 0.000 2.382 5 D HA -0.078 4.562 4.640 -0.000 0.000 0.240 5 D C 0.940 177.248 176.300 0.014 0.000 1.146 5 D CA -0.201 53.807 54.000 0.013 0.000 0.897 5 D CB 0.611 41.422 40.800 0.018 0.000 1.197 5 D HN 0.636 nan 8.370 nan 0.000 0.432 6 I N 2.241 122.812 120.570 0.003 0.000 2.335 6 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 6 I C 2.132 178.248 176.117 -0.001 0.000 1.129 6 I CA 2.029 63.324 61.300 -0.009 0.000 1.402 6 I CB -0.748 37.233 38.000 -0.031 0.000 1.069 6 I HN 0.744 nan 8.210 nan 0.000 0.424 7 T N -2.976 111.583 114.554 0.009 0.000 2.684 7 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 7 T C 1.875 176.606 174.700 0.051 0.000 1.036 7 T CA 2.152 64.264 62.100 0.020 0.000 1.148 7 T CB -1.435 67.449 68.868 0.027 0.000 0.863 7 T HN 0.352 nan 8.240 nan 0.000 0.436 8 T N 1.786 116.385 114.554 0.075 0.000 2.746 8 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 8 T C 2.280 177.083 174.700 0.172 0.000 1.039 8 T CA 1.788 63.980 62.100 0.154 0.000 1.142 8 T CB -1.043 67.882 68.868 0.094 0.000 0.866 8 T HN 0.508 nan 8.240 nan 0.000 0.444 9 T N 2.594 117.197 114.554 0.082 0.000 2.684 9 T HA 0.003 4.353 4.350 -0.000 0.000 0.267 9 T C 1.962 176.683 174.700 0.035 0.000 1.036 9 T CA 0.985 63.119 62.100 0.057 0.000 1.148 9 T CB -0.529 68.348 68.868 0.015 0.000 0.863 9 T HN 0.255 nan 8.240 nan 0.000 0.436 10 L N 0.235 121.462 121.223 0.006 0.000 2.191 10 L HA 0.016 4.355 4.340 -0.000 0.000 0.212 10 L C 2.242 179.084 176.870 -0.046 0.000 1.103 10 L CA 0.928 55.752 54.840 -0.026 0.000 0.769 10 L CB -0.426 41.615 42.059 -0.031 0.000 0.908 10 L HN 0.269 nan 8.230 nan 0.000 0.438 11 L N -1.444 119.748 121.223 -0.051 0.000 2.446 11 L HA -0.012 4.328 4.340 -0.000 0.000 0.219 11 L C 0.593 177.179 176.870 -0.473 0.000 1.116 11 L CA 0.300 55.018 54.840 -0.204 0.000 0.844 11 L CB -0.003 41.959 42.059 -0.160 0.000 0.970 11 L HN 0.314 nan 8.230 nan 0.000 0.457 12 H N 0.024 119.108 119.070 0.025 0.000 2.439 12 H HA 0.301 4.857 4.556 -0.000 0.000 0.230 12 H C -2.281 173.048 175.328 0.001 0.000 1.420 12 H CA -1.543 54.524 56.048 0.030 0.000 1.305 12 H CB 0.322 30.105 29.762 0.034 0.000 1.667 12 H HN 0.060 nan 8.280 nan 0.000 0.515 13 P HA 0.090 nan 4.420 nan 0.000 0.277 13 P C 0.361 177.652 177.300 -0.016 0.000 1.240 13 P CA -0.642 62.452 63.100 -0.009 0.000 0.798 13 P CB 1.699 33.370 31.700 -0.050 0.000 0.979 14 K N 0.904 121.286 120.400 -0.030 0.000 2.469 14 K HA 0.458 4.777 4.320 -0.000 0.000 0.274 14 K C 0.893 177.460 176.600 -0.054 0.000 0.983 14 K CA 0.661 56.926 56.287 -0.037 0.000 0.974 14 K CB -0.389 32.089 32.500 -0.038 0.000 0.913 14 K HN 0.963 nan 8.250 nan 0.000 0.493 15 G N 2.003 110.772 108.800 -0.052 0.000 2.317 15 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.445 15 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.445 15 G C -1.567 173.302 174.900 -0.052 0.000 1.486 15 G CA -0.949 44.130 45.100 -0.035 0.000 0.991 15 G HN 0.450 nan 8.290 nan 0.000 0.660 16 D N 0.338 120.739 120.400 0.001 0.000 2.304 16 D HA 0.352 4.992 4.640 -0.000 0.000 0.247 16 D C 0.554 176.883 176.300 0.049 0.000 1.089 16 D CA 0.168 54.154 54.000 -0.022 0.000 0.910 16 D CB 0.798 41.608 40.800 0.016 0.000 1.199 16 D HN 0.447 nan 8.370 nan 0.000 0.426 17 H N -0.517 118.597 119.070 0.074 0.000 2.771 17 H HA 0.188 4.744 4.556 -0.000 0.000 0.364 17 H C -0.138 175.177 175.328 -0.022 0.000 1.133 17 H CA -0.380 55.697 56.048 0.048 0.000 1.423 17 H CB 0.884 30.653 29.762 0.011 0.000 1.425 17 H HN -0.028 nan 8.280 nan 0.000 0.606 18 V N 4.807 124.758 119.914 0.062 0.000 2.370 18 V HA -0.024 4.096 4.120 -0.000 0.000 0.279 18 V C 0.737 176.834 176.094 0.005 0.000 1.029 18 V CA -0.445 61.856 62.300 0.002 0.000 0.870 18 V CB 1.041 32.816 31.823 -0.080 0.000 0.984 18 V HN 0.795 nan 8.190 nan 0.000 0.451 19 L N 6.032 127.278 121.223 0.039 0.000 3.851 19 L HA -0.289 4.051 4.340 -0.000 0.000 0.438 19 L C 1.084 178.070 176.870 0.194 0.000 1.171 19 L CA 0.709 55.614 54.840 0.108 0.000 0.895 19 L CB -1.435 40.660 42.059 0.059 0.000 1.800 19 L HN 1.120 nan 8.230 nan 0.000 0.960 20 H N -2.607 116.489 119.070 0.043 0.000 3.141 20 H HA -0.174 4.382 4.556 -0.000 0.000 0.260 20 H C 1.114 176.402 175.328 -0.067 0.000 1.132 20 H CA 1.112 57.169 56.048 0.015 0.000 1.171 20 H CB -1.112 28.656 29.762 0.009 0.000 1.274 20 H HN 0.500 nan 8.280 nan 0.000 0.329 21 S N -0.427 115.284 115.700 0.018 0.000 2.537 21 S HA -0.053 4.417 4.470 -0.000 0.000 0.286 21 S C 1.603 176.134 174.600 -0.114 0.000 1.299 21 S CA 0.204 58.386 58.200 -0.030 0.000 1.067 21 S CB 0.597 63.764 63.200 -0.055 0.000 0.864 21 S HN 0.575 nan 8.310 nan 0.000 0.494 22 H N 3.931 122.897 119.070 -0.173 0.000 2.299 22 H HA 0.092 4.647 4.556 -0.000 0.000 0.302 22 H C 0.995 176.314 175.328 -0.015 0.000 1.078 22 H CA 1.010 56.944 56.048 -0.189 0.000 1.323 22 H CB -0.243 29.463 29.762 -0.093 0.000 1.381 22 H HN 0.727 nan 8.280 nan 0.000 0.498 23 A N 0.579 123.335 122.820 -0.106 0.000 2.371 23 A HA 0.110 4.430 4.320 -0.000 0.000 0.257 23 A C -0.982 176.658 177.584 0.093 0.000 1.089 23 A CA -0.268 51.749 52.037 -0.032 0.000 0.794 23 A CB -0.296 18.745 19.000 0.068 0.000 1.029 23 A HN 0.539 nan 8.150 nan 0.000 0.488 24 Y N 3.256 123.622 120.300 0.108 0.000 2.496 24 Y HA 0.332 4.882 4.550 -0.001 0.000 0.334 24 Y C -1.802 174.212 175.900 0.191 0.000 1.080 24 Y CA -1.328 56.877 58.100 0.174 0.000 1.355 24 Y CB 0.321 38.887 38.460 0.176 0.000 1.193 24 Y HN 0.513 nan 8.280 nan 0.000 0.523 25 P HA 0.075 nan 4.420 nan 0.000 0.270 25 P C -0.829 176.481 177.300 0.017 0.000 1.223 25 P CA 0.132 63.131 63.100 -0.168 0.000 0.785 25 P CB 0.596 32.031 31.700 -0.443 0.000 0.923 26 I N 1.823 122.293 120.570 -0.166 0.000 2.291 26 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 26 I C 0.146 176.181 176.117 -0.136 0.000 1.064 26 I CA -0.260 60.987 61.300 -0.089 0.000 1.269 26 I CB -0.288 37.538 38.000 -0.290 0.000 1.418 26 I HN 0.218 nan 8.210 nan 0.000 0.485 27 F N 4.913 124.867 119.950 0.007 0.000 2.661 27 F HA 0.115 4.641 4.527 -0.001 0.000 0.356 27 F C 1.153 176.913 175.800 -0.067 0.000 1.244 27 F CA -0.300 57.687 58.000 -0.022 0.000 1.290 27 F CB 0.015 39.050 39.000 0.059 0.000 1.677 27 F HN 0.487 nan 8.300 nan 0.000 0.649 28 Q N 2.530 122.301 119.800 -0.048 0.000 2.837 28 Q HA 0.154 4.493 4.340 -0.000 0.000 0.235 28 Q C -0.284 175.660 176.000 -0.094 0.000 1.348 28 Q CA 0.148 55.912 55.803 -0.065 0.000 0.990 28 Q CB 0.184 28.862 28.738 -0.100 0.000 1.570 28 Q HN 0.428 nan 8.270 nan 0.000 0.575 29 T N -0.141 114.355 114.554 -0.095 0.000 2.883 29 T HA 0.464 4.814 4.350 -0.000 0.000 0.301 29 T C 0.598 175.180 174.700 -0.197 0.000 1.158 29 T CA 0.068 62.056 62.100 -0.187 0.000 1.007 29 T CB 1.251 69.909 68.868 -0.349 0.000 1.186 29 T HN 0.469 nan 8.240 nan 0.000 0.499 30 S N 1.719 117.299 115.700 -0.201 0.000 2.452 30 S HA 0.251 4.721 4.470 -0.000 0.000 0.225 30 S C 1.026 175.493 174.600 -0.222 0.000 1.057 30 S CA 0.271 58.332 58.200 -0.232 0.000 0.949 30 S CB -0.133 63.010 63.200 -0.095 0.000 0.836 30 S HN 0.703 nan 8.310 nan 0.000 0.518 31 T N 0.350 114.824 114.554 -0.132 0.000 2.927 31 T HA 0.719 5.069 4.350 -0.000 0.000 0.286 31 T C -1.882 172.622 174.700 -0.326 0.000 1.040 31 T CA -0.790 61.324 62.100 0.025 0.000 1.010 31 T CB 0.906 69.871 68.868 0.161 0.000 1.177 31 T HN 0.186 nan 8.240 nan 0.000 0.546 32 F N 0.309 120.241 119.950 -0.031 0.000 2.577 32 F HA 0.568 5.095 4.527 0.000 0.000 0.318 32 F C 0.191 175.855 175.800 -0.226 0.000 1.065 32 F CA -0.824 57.139 58.000 -0.062 0.000 0.929 32 F CB 1.309 40.318 39.000 0.015 0.000 1.237 32 F HN 0.528 nan 8.300 nan 0.000 0.468 33 C N 1.956 121.275 119.300 0.032 0.000 2.466 33 C HA 0.557 5.017 4.460 -0.000 0.000 0.379 33 C C -0.418 174.599 174.990 0.044 0.000 1.251 33 C CA -0.749 58.235 59.018 -0.057 0.000 2.263 33 C CB -0.274 27.487 27.740 0.036 0.000 2.511 33 C HN 0.389 nan 8.230 nan 0.000 0.573 34 F N 1.499 121.526 119.950 0.128 0.000 2.422 34 F HA 0.282 4.809 4.527 0.000 0.000 0.333 34 F C 1.331 177.180 175.800 0.082 0.000 1.095 34 F CA -0.818 57.247 58.000 0.107 0.000 1.038 34 F CB 0.551 39.617 39.000 0.109 0.000 1.156 34 F HN 0.574 nan 8.300 nan 0.000 0.483 35 D N 0.394 120.956 120.400 0.270 0.000 2.264 35 D HA -0.034 4.605 4.640 -0.000 0.000 0.208 35 D C 0.496 176.873 176.300 0.128 0.000 0.966 35 D CA 1.120 55.214 54.000 0.157 0.000 0.864 35 D CB 0.208 41.075 40.800 0.111 0.000 0.933 35 D HN 0.426 nan 8.370 nan 0.000 0.499 36 S N -2.632 113.151 115.700 0.138 0.000 2.597 36 S HA 0.143 4.613 4.470 -0.000 0.000 0.274 36 S C 0.710 175.344 174.600 0.057 0.000 1.132 36 S CA -0.072 58.178 58.200 0.082 0.000 0.835 36 S CB 1.388 64.613 63.200 0.042 0.000 1.092 36 S HN -0.058 nan 8.310 nan 0.000 0.457 37 T N -0.004 114.573 114.554 0.038 0.000 2.746 37 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 37 T C 1.669 176.325 174.700 -0.073 0.000 1.039 37 T CA 2.360 64.460 62.100 -0.001 0.000 1.142 37 T CB -0.630 68.248 68.868 0.017 0.000 0.866 37 T HN 0.654 nan 8.240 nan 0.000 0.444 38 Q N 0.720 120.489 119.800 -0.050 0.000 2.061 38 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 38 Q C 2.458 178.398 176.000 -0.100 0.000 0.984 38 Q CA 2.033 57.799 55.803 -0.062 0.000 0.846 38 Q CB -0.656 28.061 28.738 -0.034 0.000 0.902 38 Q HN 0.671 nan 8.270 nan 0.000 0.421 39 Q N -0.902 118.839 119.800 -0.099 0.000 2.084 39 Q HA -0.122 4.217 4.340 -0.000 0.000 0.202 39 Q C 1.835 177.659 176.000 -0.293 0.000 0.978 39 Q CA 1.781 57.512 55.803 -0.120 0.000 0.844 39 Q CB -0.512 28.205 28.738 -0.034 0.000 0.898 39 Q HN 0.528 nan 8.270 nan 0.000 0.426 40 G N 0.334 108.783 108.800 -0.585 0.000 2.402 40 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 40 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 40 G C 1.541 176.140 174.900 -0.502 0.000 1.162 40 G CA 1.121 45.393 45.100 -1.379 0.000 0.777 40 G HN 0.503 nan 8.290 nan 0.000 0.539 41 A N 1.219 123.888 122.820 -0.252 0.000 1.883 41 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 41 A C 2.105 179.675 177.584 -0.022 0.000 1.186 41 A CA 2.199 54.189 52.037 -0.079 0.000 0.624 41 A CB -0.542 18.409 19.000 -0.081 0.000 0.822 41 A HN 0.274 nan 8.150 nan 0.000 0.444 42 D N 0.007 120.361 120.400 -0.076 0.000 2.104 42 D HA -0.137 4.502 4.640 -0.000 0.000 0.194 42 D C 1.923 178.188 176.300 -0.060 0.000 0.994 42 D CA 1.095 55.060 54.000 -0.059 0.000 0.830 42 D CB -0.373 40.385 40.800 -0.070 0.000 0.959 42 D HN 0.445 nan 8.370 nan 0.000 0.452 43 L N -0.579 120.577 121.223 -0.111 0.000 2.046 43 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 43 L C 2.317 179.103 176.870 -0.140 0.000 1.077 43 L CA 0.770 55.523 54.840 -0.145 0.000 0.747 43 L CB -0.376 41.571 42.059 -0.187 0.000 0.896 43 L HN 0.003 nan 8.230 nan 0.000 0.432 44 F N -0.616 119.278 119.950 -0.093 0.000 2.333 44 F HA -0.198 4.329 4.527 -0.001 0.000 0.300 44 F C 2.277 178.046 175.800 -0.052 0.000 1.083 44 F CA 1.107 59.078 58.000 -0.048 0.000 1.395 44 F CB -0.159 38.813 39.000 -0.047 0.000 1.056 44 F HN 0.056 nan 8.300 nan 0.000 0.529 45 M N -0.889 118.765 119.600 0.091 0.000 2.495 45 M HA 0.230 4.710 4.480 -0.000 0.000 0.237 45 M C 1.438 177.729 176.300 -0.015 0.000 1.131 45 M CA 0.656 55.973 55.300 0.028 0.000 1.032 45 M CB 0.030 32.634 32.600 0.008 0.000 1.513 45 M HN 0.213 nan 8.290 nan 0.000 0.488 46 G N 2.153 110.930 108.800 -0.039 0.000 2.143 46 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.248 46 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.248 46 G C -0.004 174.857 174.900 -0.064 0.000 0.991 46 G CA 0.321 45.383 45.100 -0.064 0.000 0.689 46 G HN 0.483 nan 8.290 nan 0.000 0.522 47 K N 0.394 120.758 120.400 -0.059 0.000 2.240 47 K HA 0.590 4.909 4.320 -0.000 0.000 0.271 47 K C 0.847 177.407 176.600 -0.067 0.000 1.018 47 K CA 0.523 56.777 56.287 -0.055 0.000 0.874 47 K CB 0.727 33.201 32.500 -0.043 0.000 1.098 47 K HN 1.663 nan 8.250 nan 0.000 0.458 48 G N 2.427 111.189 108.800 -0.064 0.000 2.712 48 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.683 48 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.683 48 G C -1.304 173.542 174.900 -0.089 0.000 1.320 48 G CA -0.780 44.281 45.100 -0.065 0.000 0.847 48 G HN 0.597 nan 8.290 nan 0.000 0.553 49 E N -0.277 119.873 120.200 -0.084 0.000 2.204 49 E HA 0.729 5.079 4.350 -0.000 0.000 0.276 49 E C 0.700 177.224 176.600 -0.128 0.000 0.974 49 E CA 1.023 57.353 56.400 -0.116 0.000 0.815 49 E CB 1.431 31.083 29.700 -0.081 0.000 1.119 49 E HN 2.032 nan 8.360 nan 0.000 0.393 50 G N 1.725 110.378 108.800 -0.245 0.000 2.369 50 G HA2 0.100 4.060 3.960 -0.000 0.000 0.295 50 G HA3 0.100 4.060 3.960 -0.000 0.000 0.295 50 G C -1.655 172.924 174.900 -0.535 0.000 1.298 50 G CA -0.979 43.977 45.100 -0.241 0.000 0.940 50 G HN 0.534 nan 8.290 nan 0.000 0.536 51 H N -1.582 117.306 119.070 -0.303 0.000 2.834 51 H HA 0.779 5.335 4.556 -0.001 0.000 0.369 51 H C 1.005 176.152 175.328 -0.302 0.000 1.174 51 H CA -0.610 55.087 56.048 -0.584 0.000 1.165 51 H CB 2.143 31.027 29.762 -1.464 0.000 1.820 51 H HN 0.378 nan 8.280 nan 0.000 0.558 52 I N -0.676 119.840 120.570 -0.091 0.000 3.739 52 I HA 0.177 4.347 4.170 -0.000 0.000 0.272 52 I C -0.975 175.385 176.117 0.404 0.000 1.167 52 I CA 0.037 61.431 61.300 0.157 0.000 1.386 52 I CB 0.934 38.876 38.000 -0.097 0.000 1.490 52 I HN 0.356 nan 8.210 nan 0.000 0.452 53 Y N -0.030 120.406 120.300 0.225 0.000 2.409 53 Y HA 0.213 4.763 4.550 -0.001 0.000 0.321 53 Y C 0.649 176.685 175.900 0.226 0.000 1.209 53 Y CA -0.933 57.322 58.100 0.258 0.000 1.086 53 Y CB 1.450 39.999 38.460 0.148 0.000 1.320 53 Y HN -0.147 nan 8.280 nan 0.000 0.440 54 S N 3.447 119.061 115.700 -0.142 0.000 2.400 54 S HA -0.195 4.274 4.470 -0.000 0.000 0.232 54 S C 1.919 176.460 174.600 -0.099 0.000 1.025 54 S CA 1.768 59.927 58.200 -0.067 0.000 0.993 54 S CB -0.179 62.950 63.200 -0.118 0.000 0.808 54 S HN 0.731 nan 8.310 nan 0.000 0.478 55 R N 0.942 121.331 120.500 -0.185 0.000 2.127 55 R HA -0.036 4.304 4.340 -0.000 0.000 0.238 55 R C 1.890 178.242 176.300 0.087 0.000 1.134 55 R CA 1.182 57.298 56.100 0.027 0.000 0.975 55 R CB -0.268 30.140 30.300 0.181 0.000 0.865 55 R HN 0.383 nan 8.270 nan 0.000 0.447 56 L N -1.224 120.082 121.223 0.138 0.000 2.131 56 L HA 0.223 4.563 4.340 -0.000 0.000 0.206 56 L C 0.896 177.780 176.870 0.022 0.000 1.087 56 L CA 0.542 55.430 54.840 0.080 0.000 0.767 56 L CB 0.065 42.162 42.059 0.063 0.000 0.917 56 L HN 0.361 nan 8.230 nan 0.000 0.441 57 G N 0.028 108.846 108.800 0.031 0.000 2.405 57 G HA2 0.119 4.079 3.960 -0.000 0.000 0.312 57 G HA3 0.119 4.079 3.960 -0.000 0.000 0.312 57 G C -1.983 172.955 174.900 0.062 0.000 1.579 57 G CA -0.568 44.551 45.100 0.032 0.000 0.933 57 G HN -0.066 nan 8.290 nan 0.000 0.628 58 N N 2.806 121.518 118.700 0.021 0.000 2.314 58 N HA 0.482 5.222 4.740 -0.000 0.000 0.294 58 N C -1.953 173.481 175.510 -0.126 0.000 1.029 58 N CA -1.955 51.083 53.050 -0.020 0.000 0.845 58 N CB 3.497 42.017 38.487 0.055 0.000 1.321 58 N HN 0.039 nan 8.380 nan 0.000 0.481 59 P HA -0.062 nan 4.420 nan 0.000 0.215 59 P C 1.007 178.273 177.300 -0.057 0.000 1.153 59 P CA 1.607 64.489 63.100 -0.364 0.000 0.853 59 P CB 0.296 31.451 31.700 -0.909 0.000 0.788 60 T N -0.865 113.782 114.554 0.156 0.000 2.777 60 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 60 T C 1.847 176.604 174.700 0.096 0.000 1.040 60 T CA 1.198 63.443 62.100 0.242 0.000 1.141 60 T CB -1.018 68.074 68.868 0.373 0.000 0.868 60 T HN -0.115 nan 8.240 nan 0.000 0.444 61 V N 1.696 121.660 119.914 0.084 0.000 2.295 61 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 61 V C 2.467 178.601 176.094 0.066 0.000 1.049 61 V CA 1.718 64.071 62.300 0.088 0.000 1.024 61 V CB -0.717 31.137 31.823 0.052 0.000 0.648 61 V HN 0.530 nan 8.190 nan 0.000 0.447 62 E N -0.400 119.796 120.200 -0.007 0.000 2.097 62 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 62 E C 2.391 178.929 176.600 -0.103 0.000 1.000 62 E CA 1.386 57.757 56.400 -0.048 0.000 0.804 62 E CB -0.203 29.474 29.700 -0.038 0.000 0.740 62 E HN 0.547 nan 8.360 nan 0.000 0.454 63 Q N -0.190 119.499 119.800 -0.184 0.000 2.096 63 Q HA -0.184 4.155 4.340 -0.000 0.000 0.204 63 Q C 2.058 177.998 176.000 -0.101 0.000 0.982 63 Q CA 1.269 56.919 55.803 -0.255 0.000 0.850 63 Q CB -0.249 28.180 28.738 -0.515 0.000 0.901 63 Q HN 0.350 nan 8.270 nan 0.000 0.422 64 F N 1.594 121.467 119.950 -0.128 0.000 2.146 64 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 64 F C 1.998 177.759 175.800 -0.065 0.000 1.096 64 F CA 1.347 59.298 58.000 -0.081 0.000 1.275 64 F CB 0.125 39.096 39.000 -0.048 0.000 1.008 64 F HN 0.083 nan 8.300 nan 0.000 0.480 65 E N 0.281 120.373 120.200 -0.181 0.000 2.085 65 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 65 E C 2.024 178.476 176.600 -0.248 0.000 0.994 65 E CA 1.795 58.049 56.400 -0.242 0.000 0.801 65 E CB -0.255 29.389 29.700 -0.092 0.000 0.743 65 E HN 0.600 nan 8.360 nan 0.000 0.453 66 E N 0.398 120.487 120.200 -0.186 0.000 2.077 66 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 66 E C 2.116 178.611 176.600 -0.175 0.000 0.989 66 E CA 1.172 57.481 56.400 -0.152 0.000 0.800 66 E CB -0.122 29.502 29.700 -0.126 0.000 0.746 66 E HN 0.287 nan 8.360 nan 0.000 0.452 67 M N 0.369 119.835 119.600 -0.222 0.000 2.080 67 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 67 M C 2.455 178.604 176.300 -0.253 0.000 1.068 67 M CA 1.268 56.441 55.300 -0.211 0.000 1.109 67 M CB -0.308 32.176 32.600 -0.193 0.000 1.342 67 M HN 0.010 nan 8.290 nan 0.000 0.405 68 V N -0.362 119.309 119.914 -0.405 0.000 2.295 68 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 68 V C 2.495 178.486 176.094 -0.172 0.000 1.049 68 V CA 1.881 63.984 62.300 -0.329 0.000 1.024 68 V CB -0.720 30.840 31.823 -0.440 0.000 0.648 68 V HN 0.709 nan 8.190 nan 0.000 0.447 69 C N 1.028 120.237 119.300 -0.153 0.000 2.413 69 C HA -0.169 4.291 4.460 -0.000 0.000 0.277 69 C C 3.356 178.305 174.990 -0.068 0.000 1.265 69 C CA 1.722 60.690 59.018 -0.083 0.000 1.752 69 C CB -1.114 26.580 27.740 -0.076 0.000 1.998 69 C HN 0.776 nan 8.230 nan 0.000 0.489 70 S N -0.124 115.526 115.700 -0.084 0.000 2.406 70 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 70 S C 1.834 176.401 174.600 -0.055 0.000 1.020 70 S CA 1.563 59.726 58.200 -0.061 0.000 0.965 70 S CB -0.747 62.416 63.200 -0.061 0.000 0.798 70 S HN 0.770 nan 8.310 nan 0.000 0.488 71 I N 0.699 121.226 120.570 -0.073 0.000 2.852 71 I HA 0.046 4.216 4.170 -0.000 0.000 0.264 71 I C 1.951 178.045 176.117 -0.038 0.000 1.179 71 I CA 0.825 62.089 61.300 -0.062 0.000 1.480 71 I CB -0.000 37.947 38.000 -0.087 0.000 1.111 71 I HN 0.180 nan 8.210 nan 0.000 0.441 72 E N 1.111 121.294 120.200 -0.028 0.000 2.299 72 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 72 E C 1.376 177.980 176.600 0.007 0.000 0.998 72 E CA 0.864 57.270 56.400 0.009 0.000 0.851 72 E CB -0.034 29.686 29.700 0.033 0.000 0.795 72 E HN 0.601 nan 8.360 nan 0.000 0.492 73 G N 1.627 110.423 108.800 -0.007 0.000 2.225 73 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.264 73 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.264 73 G C 0.280 175.180 174.900 0.000 0.000 1.060 73 G CA 0.363 45.460 45.100 -0.005 0.000 0.833 73 G HN 0.501 nan 8.290 nan 0.000 0.498 74 A N -0.846 121.974 122.820 -0.001 0.000 2.248 74 A HA 0.984 5.303 4.320 -0.000 0.000 0.316 74 A C 1.507 179.092 177.584 0.003 0.000 1.101 74 A CA 0.449 52.491 52.037 0.008 0.000 0.875 74 A CB 0.855 19.867 19.000 0.020 0.000 1.207 74 A HN 1.644 nan 8.150 nan 0.000 0.504 75 A N -0.903 121.924 122.820 0.011 0.000 2.021 75 A HA 0.509 4.829 4.320 -0.000 0.000 0.216 75 A C 1.065 178.653 177.584 0.007 0.000 1.163 75 A CA 1.442 53.483 52.037 0.008 0.000 0.676 75 A CB -0.387 18.623 19.000 0.016 0.000 0.818 75 A HN 2.102 nan 8.150 nan 0.000 0.453 76 G N -2.324 106.486 108.800 0.016 0.000 2.576 76 G HA2 0.501 4.460 3.960 -0.000 0.000 0.290 76 G HA3 0.501 4.460 3.960 -0.000 0.000 0.290 76 G C -1.257 173.657 174.900 0.023 0.000 1.442 76 G CA 0.034 45.140 45.100 0.009 0.000 0.792 76 G HN 0.258 nan 8.290 nan 0.000 0.491 77 S N -1.280 114.423 115.700 0.004 0.000 2.570 77 S HA 0.884 5.354 4.470 -0.000 0.000 0.286 77 S C -0.363 174.245 174.600 0.013 0.000 1.099 77 S CA -0.160 58.053 58.200 0.021 0.000 0.913 77 S CB 1.914 65.090 63.200 -0.040 0.000 1.085 77 S HN 1.685 nan 8.310 nan 0.000 0.480 78 A N 1.217 124.069 122.820 0.053 0.000 2.343 78 A HA 0.847 5.166 4.320 -0.000 0.000 0.308 78 A C -0.276 177.206 177.584 -0.170 0.000 1.092 78 A CA -0.664 51.316 52.037 -0.096 0.000 0.751 78 A CB 0.883 19.825 19.000 -0.096 0.000 1.203 78 A HN 1.035 nan 8.150 nan 0.000 0.452 79 A N 1.652 124.337 122.820 -0.226 0.000 2.293 79 A HA 0.912 5.232 4.320 -0.000 0.000 0.302 79 A C -0.763 176.561 177.584 -0.434 0.000 1.119 79 A CA -0.141 51.868 52.037 -0.045 0.000 0.823 79 A CB 0.229 19.334 19.000 0.176 0.000 1.097 79 A HN 0.797 nan 8.150 nan 0.000 0.491 80 F N -0.989 119.042 119.950 0.134 0.000 2.643 80 F HA 0.519 5.046 4.527 -0.001 0.000 0.314 80 F C 1.463 177.303 175.800 0.067 0.000 1.096 80 F CA -0.037 58.022 58.000 0.097 0.000 0.953 80 F CB 1.848 40.910 39.000 0.104 0.000 1.345 80 F HN 0.625 nan 8.300 nan 0.000 0.468 81 G N -0.160 108.788 108.800 0.247 0.000 2.535 81 G HA2 0.245 4.205 3.960 -0.000 0.000 0.218 81 G HA3 0.245 4.205 3.960 -0.000 0.000 0.218 81 G C -0.114 174.860 174.900 0.124 0.000 1.122 81 G CA 0.992 46.176 45.100 0.140 0.000 0.769 81 G HN 0.669 nan 8.290 nan 0.000 0.549 82 S N -3.666 112.131 115.700 0.162 0.000 2.595 82 S HA 0.506 4.976 4.470 -0.000 0.000 0.270 82 S C 1.031 175.691 174.600 0.099 0.000 1.145 82 S CA 0.160 58.421 58.200 0.101 0.000 0.825 82 S CB 1.009 64.249 63.200 0.066 0.000 1.107 82 S HN 0.439 nan 8.310 nan 0.000 0.461 83 G N 0.885 109.720 108.800 0.058 0.000 2.469 83 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 83 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 83 G C 1.149 176.041 174.900 -0.015 0.000 1.150 83 G CA 1.359 46.475 45.100 0.028 0.000 0.763 83 G HN 0.558 nan 8.290 nan 0.000 0.561 84 M N 1.116 120.716 119.600 -0.001 0.000 2.159 84 M HA 0.012 4.492 4.480 -0.000 0.000 0.263 84 M C 2.768 179.034 176.300 -0.057 0.000 1.063 84 M CA 1.078 56.374 55.300 -0.006 0.000 1.110 84 M CB -1.670 30.952 32.600 0.036 0.000 1.374 84 M HN 0.266 nan 8.290 nan 0.000 0.411 85 G N -0.368 108.402 108.800 -0.050 0.000 2.402 85 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.216 85 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.216 85 G C 1.672 176.235 174.900 -0.561 0.000 1.162 85 G CA 1.079 46.119 45.100 -0.098 0.000 0.777 85 G HN 0.541 nan 8.290 nan 0.000 0.539 86 A N 0.703 123.129 122.820 -0.656 0.000 1.902 86 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 86 A C 2.394 179.705 177.584 -0.454 0.000 1.181 86 A CA 1.269 52.721 52.037 -0.975 0.000 0.623 86 A CB -0.328 18.515 19.000 -0.261 0.000 0.818 86 A HN 0.381 nan 8.150 nan 0.000 0.443 87 I N -0.690 119.764 120.570 -0.194 0.000 2.163 87 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 87 I C 2.750 178.831 176.117 -0.059 0.000 1.081 87 I CA 1.368 62.647 61.300 -0.035 0.000 1.353 87 I CB -0.422 37.574 38.000 -0.008 0.000 1.054 87 I HN 0.218 nan 8.210 nan 0.000 0.407 88 S N 0.510 116.150 115.700 -0.099 0.000 2.365 88 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 88 S C 2.113 176.560 174.600 -0.254 0.000 1.039 88 S CA 2.072 60.223 58.200 -0.081 0.000 1.033 88 S CB -0.232 62.962 63.200 -0.010 0.000 0.887 88 S HN 0.422 nan 8.310 nan 0.000 0.447 89 S N 0.790 116.301 115.700 -0.316 0.000 2.489 89 S HA 0.094 4.564 4.470 -0.000 0.000 0.228 89 S C 1.777 176.180 174.600 -0.329 0.000 0.995 89 S CA 0.367 58.305 58.200 -0.438 0.000 0.934 89 S CB 0.007 63.184 63.200 -0.038 0.000 0.771 89 S HN 0.398 nan 8.310 nan 0.000 0.522 90 S N 1.069 116.682 115.700 -0.145 0.000 2.528 90 S HA 0.023 4.493 4.470 -0.000 0.000 0.219 90 S C 1.952 176.676 174.600 0.207 0.000 0.985 90 S CA 0.916 59.179 58.200 0.105 0.000 0.914 90 S CB 0.038 63.327 63.200 0.149 0.000 0.776 90 S HN 0.831 nan 8.310 nan 0.000 0.526 91 T N -0.335 114.246 114.554 0.045 0.000 3.151 91 T HA 0.289 4.639 4.350 -0.000 0.000 0.239 91 T C 1.565 176.244 174.700 -0.036 0.000 0.979 91 T CA -0.144 62.008 62.100 0.087 0.000 1.194 91 T CB -0.640 68.277 68.868 0.083 0.000 0.982 91 T HN 0.189 nan 8.240 nan 0.000 0.428 92 L N 1.533 122.626 121.223 -0.216 0.000 2.465 92 L HA 0.292 4.631 4.340 -0.000 0.000 0.224 92 L C 2.943 179.508 176.870 -0.507 0.000 1.145 92 L CA 0.661 55.337 54.840 -0.272 0.000 0.834 92 L CB -0.473 41.479 42.059 -0.178 0.000 0.944 92 L HN 0.443 nan 8.230 nan 0.000 0.451 93 A N -0.643 121.689 122.820 -0.814 0.000 2.119 93 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 93 A C 1.723 178.901 177.584 -0.678 0.000 1.153 93 A CA 1.144 52.724 52.037 -0.760 0.000 0.692 93 A CB -0.319 18.164 19.000 -0.863 0.000 0.799 93 A HN 0.409 nan 8.150 nan 0.000 0.458 94 F N -1.159 118.748 119.950 -0.071 0.000 2.667 94 F HA 0.353 4.880 4.527 0.001 0.000 0.288 94 F C 0.494 176.288 175.800 -0.010 0.000 1.086 94 F CA -0.417 57.576 58.000 -0.011 0.000 1.297 94 F CB 0.080 39.077 39.000 -0.005 0.000 1.059 94 F HN -0.125 nan 8.300 nan 0.000 0.624 95 L N 2.631 123.934 121.223 0.134 0.000 2.349 95 L HA 0.306 4.646 4.340 -0.000 0.000 0.275 95 L C -0.089 176.819 176.870 0.064 0.000 1.115 95 L CA -0.228 54.659 54.840 0.078 0.000 0.820 95 L CB 0.777 42.854 42.059 0.030 0.000 1.135 95 L HN 0.219 nan 8.230 nan 0.000 0.445 96 Q N 2.588 122.428 119.800 0.066 0.000 2.587 96 Q HA 0.413 4.753 4.340 -0.000 0.000 0.293 96 Q C -0.909 175.132 176.000 0.067 0.000 1.083 96 Q CA -1.180 54.661 55.803 0.064 0.000 0.792 96 Q CB 1.795 30.568 28.738 0.057 0.000 1.484 96 Q HN 0.324 nan 8.270 nan 0.000 0.446 97 K N -0.376 120.067 120.400 0.072 0.000 2.530 97 K HA 0.032 4.351 4.320 -0.000 0.000 0.280 97 K C 0.550 177.181 176.600 0.053 0.000 1.004 97 K CA 1.914 58.244 56.287 0.071 0.000 1.071 97 K CB -0.435 32.106 32.500 0.068 0.000 0.876 97 K HN 0.946 nan 8.250 nan 0.000 0.487 98 G N 3.400 112.228 108.800 0.046 0.000 2.234 98 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.235 98 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.235 98 G C -0.228 174.696 174.900 0.039 0.000 0.997 98 G CA 0.211 45.333 45.100 0.036 0.000 0.623 98 G HN 0.705 nan 8.290 nan 0.000 0.514 99 D N 0.186 120.613 120.400 0.044 0.000 2.358 99 D HA 0.559 5.199 4.640 -0.000 0.000 0.244 99 D C 0.231 176.566 176.300 0.058 0.000 1.163 99 D CA 0.176 54.201 54.000 0.041 0.000 0.945 99 D CB 0.977 41.793 40.800 0.028 0.000 1.152 99 D HN 0.444 nan 8.370 nan 0.000 0.451 100 H N -0.208 118.805 119.070 -0.095 0.000 2.538 100 H HA 0.537 5.092 4.556 -0.000 0.000 0.353 100 H C -1.612 173.594 175.328 -0.204 0.000 1.109 100 H CA -0.929 55.032 56.048 -0.145 0.000 1.192 100 H CB 0.979 30.648 29.762 -0.155 0.000 1.555 100 H HN 0.149 nan 8.280 nan 0.000 0.518 101 L N 5.814 126.651 121.223 -0.643 0.000 2.322 101 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 101 L C -1.413 174.952 176.870 -0.841 0.000 1.014 101 L CA -0.411 54.035 54.840 -0.656 0.000 0.815 101 L CB 0.983 42.730 42.059 -0.520 0.000 1.247 101 L HN 0.719 nan 8.230 nan 0.000 0.421 102 I N 5.038 125.206 120.570 -0.669 0.000 2.354 102 I HA 0.713 4.883 4.170 -0.000 0.000 0.292 102 I C -0.063 175.912 176.117 -0.237 0.000 0.989 102 I CA -0.381 60.662 61.300 -0.429 0.000 1.188 102 I CB 1.591 39.368 38.000 -0.373 0.000 1.342 102 I HN 0.819 nan 8.210 nan 0.000 0.457 103 A N 4.452 127.198 122.820 -0.124 0.000 2.413 103 A HA 0.812 5.131 4.320 -0.000 0.000 0.307 103 A C 0.056 177.708 177.584 0.113 0.000 1.087 103 A CA -0.633 51.439 52.037 0.059 0.000 0.750 103 A CB 1.246 20.308 19.000 0.103 0.000 1.296 103 A HN 0.764 nan 8.150 nan 0.000 0.423 104 G N 0.167 109.076 108.800 0.182 0.000 2.474 104 G HA2 0.297 4.257 3.960 -0.000 0.000 0.233 104 G HA3 0.297 4.257 3.960 -0.000 0.000 0.233 104 G C 0.237 175.213 174.900 0.127 0.000 1.278 104 G CA 0.545 45.727 45.100 0.136 0.000 0.861 104 G HN 0.855 nan 8.290 nan 0.000 0.567 105 D N -1.367 119.085 120.400 0.086 0.000 2.355 105 D HA -0.016 4.624 4.640 -0.000 0.000 0.218 105 D C 1.144 177.486 176.300 0.070 0.000 1.004 105 D CA 0.696 54.739 54.000 0.071 0.000 0.880 105 D CB -0.019 40.810 40.800 0.048 0.000 0.911 105 D HN 0.385 nan 8.370 nan 0.000 0.528 106 T N -1.023 113.578 114.554 0.077 0.000 2.934 106 T HA 0.643 4.993 4.350 -0.000 0.000 0.328 106 T C -0.392 174.362 174.700 0.090 0.000 1.068 106 T CA -0.857 61.284 62.100 0.068 0.000 1.018 106 T CB 0.658 69.548 68.868 0.037 0.000 1.009 106 T HN 0.049 nan 8.240 nan 0.000 0.471 107 L N 2.304 123.599 121.223 0.120 0.000 2.376 107 L HA 0.554 4.894 4.340 -0.000 0.000 0.258 107 L C -0.425 176.542 176.870 0.162 0.000 1.013 107 L CA -1.838 53.079 54.840 0.129 0.000 0.822 107 L CB 1.735 43.852 42.059 0.097 0.000 1.388 107 L HN 0.605 nan 8.230 nan 0.000 0.413 108 Y N 0.971 121.273 120.300 0.004 0.000 2.987 108 Y HA -0.096 4.454 4.550 -0.001 0.000 0.339 108 Y C 1.297 177.061 175.900 -0.227 0.000 1.272 108 Y CA 0.970 59.020 58.100 -0.084 0.000 1.562 108 Y CB 0.991 39.409 38.460 -0.071 0.000 1.253 108 Y HN 0.712 nan 8.280 nan 0.000 0.604 109 G N 3.277 111.318 108.800 -1.265 0.000 2.476 109 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 109 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 109 G C 1.431 175.898 174.900 -0.721 0.000 1.164 109 G CA 1.123 45.640 45.100 -0.972 0.000 0.768 109 G HN 0.800 nan 8.290 nan 0.000 0.560 110 C N 0.521 119.264 119.300 -0.928 0.000 2.481 110 C HA 0.115 4.575 4.460 -0.000 0.000 0.275 110 C C 3.110 177.950 174.990 -0.250 0.000 1.419 110 C CA 1.090 59.877 59.018 -0.386 0.000 1.773 110 C CB -0.855 26.799 27.740 -0.144 0.000 1.862 110 C HN 0.434 nan 8.230 nan 0.000 0.530 111 T N 1.175 115.564 114.554 -0.275 0.000 2.812 111 T HA -0.113 4.237 4.350 -0.000 0.000 0.264 111 T C 1.954 176.294 174.700 -0.599 0.000 1.042 111 T CA 1.372 63.176 62.100 -0.495 0.000 1.140 111 T CB -0.254 68.367 68.868 -0.412 0.000 0.870 111 T HN 0.355 nan 8.240 nan 0.000 0.445 112 V N 1.522 121.226 119.914 -0.350 0.000 2.287 112 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 112 V C 2.736 178.741 176.094 -0.148 0.000 1.053 112 V CA 2.079 64.261 62.300 -0.196 0.000 1.027 112 V CB -0.938 30.804 31.823 -0.135 0.000 0.646 112 V HN 0.510 nan 8.190 nan 0.000 0.447 113 S N -0.278 115.321 115.700 -0.169 0.000 2.359 113 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 113 S C 1.956 176.569 174.600 0.021 0.000 1.035 113 S CA 2.092 60.238 58.200 -0.090 0.000 1.018 113 S CB -0.387 62.758 63.200 -0.092 0.000 0.876 113 S HN 0.441 nan 8.310 nan 0.000 0.448 114 L N 0.692 121.928 121.223 0.020 0.000 2.017 114 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 114 L C 2.018 179.036 176.870 0.247 0.000 1.073 114 L CA 1.973 56.925 54.840 0.186 0.000 0.745 114 L CB -0.795 41.261 42.059 -0.005 0.000 0.894 114 L HN 0.497 nan 8.230 nan 0.000 0.432 115 F N -1.912 118.026 119.950 -0.021 0.000 2.367 115 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 115 F C 2.238 177.997 175.800 -0.068 0.000 1.094 115 F CA 0.807 58.767 58.000 -0.066 0.000 1.409 115 F CB -0.097 38.832 39.000 -0.118 0.000 1.064 115 F HN 0.101 nan 8.300 nan 0.000 0.528 116 T N -2.368 112.260 114.554 0.125 0.000 3.039 116 T HA -0.074 4.276 4.350 -0.000 0.000 0.250 116 T C 1.366 176.033 174.700 -0.055 0.000 1.052 116 T CA 0.764 62.879 62.100 0.024 0.000 1.125 116 T CB -0.010 68.863 68.868 0.009 0.000 0.908 116 T HN 0.271 nan 8.240 nan 0.000 0.473 117 H N -1.544 117.394 119.070 -0.219 0.000 2.422 117 H HA 0.204 4.759 4.556 -0.001 0.000 0.303 117 H C 1.558 176.555 175.328 -0.551 0.000 1.033 117 H CA 0.890 56.660 56.048 -0.464 0.000 1.335 117 H CB 0.069 29.408 29.762 -0.704 0.000 1.458 117 H HN 0.338 nan 8.280 nan 0.000 0.556 118 W N 0.538 121.735 121.300 -0.172 0.000 2.526 118 W HA 0.086 4.746 4.660 0.001 0.000 0.294 118 W C 2.042 178.227 176.519 -0.555 0.000 1.181 118 W CA 0.227 57.330 57.345 -0.404 0.000 1.373 118 W CB -0.138 29.230 29.460 -0.154 0.000 1.112 118 W HN 0.085 nan 8.180 nan 0.000 0.545 119 L N 0.441 121.664 121.223 -0.000 0.000 2.013 119 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 119 L C -0.461 176.353 176.870 -0.094 0.000 1.073 119 L CA 1.600 56.448 54.840 0.013 0.000 0.753 119 L CB -2.509 39.591 42.059 0.067 0.000 0.890 119 L HN -0.066 nan 8.230 nan 0.000 0.432 120 P HA -0.128 nan 4.420 nan 0.000 0.220 120 P C 1.441 178.633 177.300 -0.179 0.000 1.148 120 P CA 1.250 64.269 63.100 -0.135 0.000 0.803 120 P CB -0.077 31.534 31.700 -0.147 0.000 0.782 121 R N -1.506 118.783 120.500 -0.351 0.000 2.189 121 R HA 0.018 4.358 4.340 -0.000 0.000 0.223 121 R C 1.296 177.510 176.300 -0.144 0.000 1.092 121 R CA 0.920 56.814 56.100 -0.343 0.000 0.989 121 R CB -0.505 29.483 30.300 -0.520 0.000 0.876 121 R HN 0.306 nan 8.270 nan 0.000 0.457 122 F N -0.505 119.472 119.950 0.045 0.000 2.645 122 F HA 0.271 4.798 4.527 -0.000 0.000 0.300 122 F C 1.320 177.136 175.800 0.027 0.000 1.115 122 F CA -0.163 57.865 58.000 0.047 0.000 1.355 122 F CB 0.936 39.977 39.000 0.068 0.000 1.026 122 F HN 0.123 nan 8.300 nan 0.000 0.536 123 G N 1.583 110.461 108.800 0.131 0.000 2.148 123 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.254 123 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.254 123 G C 0.038 174.977 174.900 0.065 0.000 0.981 123 G CA -0.292 44.856 45.100 0.079 0.000 0.670 123 G HN 0.362 nan 8.290 nan 0.000 0.528 124 I N 1.217 121.827 120.570 0.068 0.000 2.342 124 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 124 I C 0.499 176.623 176.117 0.011 0.000 1.010 124 I CA -0.558 60.767 61.300 0.041 0.000 1.308 124 I CB 1.027 39.056 38.000 0.047 0.000 1.400 124 I HN 0.130 nan 8.210 nan 0.000 0.488 125 E N 5.542 125.760 120.200 0.030 0.000 2.259 125 E HA 0.453 4.803 4.350 -0.000 0.000 0.281 125 E C -1.080 175.557 176.600 0.062 0.000 1.027 125 E CA -0.494 55.945 56.400 0.064 0.000 0.838 125 E CB 1.835 31.598 29.700 0.106 0.000 1.066 125 E HN 0.261 nan 8.360 nan 0.000 0.401 126 V N 3.339 123.265 119.914 0.020 0.000 2.638 126 V HA 0.276 4.395 4.120 -0.000 0.000 0.306 126 V C -0.768 175.321 176.094 -0.008 0.000 1.052 126 V CA -0.911 61.340 62.300 -0.081 0.000 0.885 126 V CB 2.120 33.877 31.823 -0.109 0.000 0.999 126 V HN 0.670 nan 8.190 nan 0.000 0.424 127 D N 4.207 124.582 120.400 -0.042 0.000 2.593 127 D HA 0.469 5.109 4.640 -0.000 0.000 0.251 127 D C -0.696 175.591 176.300 -0.022 0.000 1.140 127 D CA -0.281 53.730 54.000 0.017 0.000 0.855 127 D CB 2.635 43.504 40.800 0.114 0.000 1.267 127 D HN 0.333 nan 8.370 nan 0.000 0.532 128 L N 3.215 124.446 121.223 0.013 0.000 2.281 128 L HA 0.423 4.763 4.340 -0.000 0.000 0.285 128 L C -0.098 176.793 176.870 0.035 0.000 1.074 128 L CA -0.394 54.467 54.840 0.036 0.000 0.817 128 L CB 0.718 42.810 42.059 0.056 0.000 1.168 128 L HN 0.162 nan 8.230 nan 0.000 0.434 129 I N 2.126 122.719 120.570 0.038 0.000 2.689 129 I HA 0.177 4.347 4.170 -0.000 0.000 0.299 129 I C -0.236 175.908 176.117 0.045 0.000 1.059 129 I CA -0.685 60.639 61.300 0.039 0.000 1.055 129 I CB 2.143 40.165 38.000 0.037 0.000 1.243 129 I HN 0.486 nan 8.210 nan 0.000 0.425 130 D N 2.988 123.412 120.400 0.040 0.000 2.367 130 D HA 0.032 4.672 4.640 -0.000 0.000 0.255 130 D C 1.207 177.532 176.300 0.043 0.000 1.300 130 D CA 0.132 54.155 54.000 0.038 0.000 0.959 130 D CB 0.552 41.369 40.800 0.028 0.000 1.064 130 D HN 0.627 nan 8.370 nan 0.000 0.509 131 T N -0.443 114.140 114.554 0.048 0.000 3.148 131 T HA -0.080 4.270 4.350 -0.000 0.000 0.253 131 T C 1.658 176.383 174.700 0.043 0.000 1.134 131 T CA 0.432 62.562 62.100 0.050 0.000 1.051 131 T CB -0.295 68.605 68.868 0.053 0.000 0.959 131 T HN 0.242 nan 8.240 nan 0.000 0.525 132 S N 0.250 115.973 115.700 0.037 0.000 2.555 132 S HA 0.015 4.485 4.470 -0.000 0.000 0.230 132 S C 0.422 175.035 174.600 0.022 0.000 0.978 132 S CA -0.031 58.187 58.200 0.030 0.000 0.934 132 S CB -0.258 62.955 63.200 0.021 0.000 0.766 132 S HN 0.494 nan 8.310 nan 0.000 0.533 133 D N 0.811 121.228 120.400 0.027 0.000 2.462 133 D HA 0.358 4.998 4.640 -0.000 0.000 0.245 133 D C 0.997 177.317 176.300 0.035 0.000 1.122 133 D CA -0.611 53.404 54.000 0.024 0.000 0.864 133 D CB 1.731 42.543 40.800 0.020 0.000 1.098 133 D HN -0.063 nan 8.370 nan 0.000 0.541 134 V N 3.864 123.795 119.914 0.029 0.000 2.380 134 V HA -0.210 3.909 4.120 -0.000 0.000 0.251 134 V C 2.136 178.255 176.094 0.042 0.000 1.063 134 V CA 1.470 63.791 62.300 0.035 0.000 1.055 134 V CB -0.285 31.546 31.823 0.012 0.000 0.657 134 V HN 0.558 nan 8.190 nan 0.000 0.455 135 E N 0.303 120.521 120.200 0.029 0.000 2.153 135 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 135 E C 2.211 178.841 176.600 0.051 0.000 0.988 135 E CA 1.070 57.488 56.400 0.030 0.000 0.811 135 E CB -0.234 29.477 29.700 0.017 0.000 0.746 135 E HN 0.623 nan 8.360 nan 0.000 0.466 136 K N 0.386 120.818 120.400 0.054 0.000 2.103 136 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 136 K C 2.257 178.916 176.600 0.098 0.000 1.052 136 K CA 0.732 57.057 56.287 0.063 0.000 0.945 136 K CB -0.005 32.524 32.500 0.049 0.000 0.722 136 K HN -0.057 nan 8.250 nan 0.000 0.443 137 V N 2.232 122.215 119.914 0.115 0.000 2.287 137 V HA -0.278 3.841 4.120 -0.000 0.000 0.248 137 V C 2.092 178.370 176.094 0.307 0.000 1.053 137 V CA 1.774 64.187 62.300 0.189 0.000 1.027 137 V CB -0.408 31.533 31.823 0.197 0.000 0.646 137 V HN 0.299 nan 8.190 nan 0.000 0.447 138 K N 0.311 120.841 120.400 0.215 0.000 2.057 138 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 138 K C 2.304 179.021 176.600 0.196 0.000 1.049 138 K CA 1.444 57.841 56.287 0.184 0.000 0.931 138 K CB -0.448 32.069 32.500 0.028 0.000 0.714 138 K HN 0.468 nan 8.250 nan 0.000 0.440 139 A N 1.414 124.314 122.820 0.133 0.000 2.019 139 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 139 A C 2.207 179.869 177.584 0.131 0.000 1.164 139 A CA 1.786 53.886 52.037 0.106 0.000 0.644 139 A CB -0.445 18.596 19.000 0.069 0.000 0.805 139 A HN 0.337 nan 8.150 nan 0.000 0.449 140 A N -2.319 120.601 122.820 0.166 0.000 2.218 140 A HA 0.153 4.473 4.320 -0.000 0.000 0.209 140 A C 0.754 178.460 177.584 0.204 0.000 1.168 140 A CA -0.422 51.706 52.037 0.151 0.000 0.804 140 A CB -0.266 18.810 19.000 0.128 0.000 0.834 140 A HN 0.646 nan 8.150 nan 0.000 0.482 141 W N 1.821 123.163 121.300 0.070 0.000 2.190 141 W HA 0.340 5.000 4.660 0.000 0.000 0.330 141 W C -0.383 176.156 176.519 0.033 0.000 1.299 141 W CA 0.439 57.834 57.345 0.082 0.000 1.215 141 W CB 0.547 30.035 29.460 0.047 0.000 1.147 141 W HN 0.107 nan 8.180 nan 0.000 0.563 142 K N 4.234 124.734 120.400 0.168 0.000 2.444 142 K HA 0.273 4.593 4.320 -0.000 0.000 0.252 142 K C -1.870 174.833 176.600 0.173 0.000 0.993 142 K CA -1.631 54.704 56.287 0.080 0.000 0.847 142 K CB 1.667 34.057 32.500 -0.182 0.000 1.340 142 K HN -0.008 nan 8.250 nan 0.000 0.446 143 P HA -0.164 nan 4.420 nan 0.000 0.221 143 P C 0.355 177.720 177.300 0.108 0.000 1.145 143 P CA 1.278 64.451 63.100 0.123 0.000 0.795 143 P CB 0.091 31.831 31.700 0.067 0.000 0.775 144 N N -2.338 116.398 118.700 0.061 0.000 2.235 144 N HA 0.013 4.753 4.740 -0.000 0.000 0.209 144 N C -0.398 175.147 175.510 0.058 0.000 1.122 144 N CA 0.180 53.263 53.050 0.054 0.000 0.845 144 N CB -0.934 37.571 38.487 0.030 0.000 1.004 144 N HN -0.107 nan 8.380 nan 0.000 0.499 145 T N 1.682 116.255 114.554 0.032 0.000 2.829 145 T HA 0.106 4.456 4.350 -0.000 0.000 0.293 145 T C 0.916 175.552 174.700 -0.106 0.000 0.970 145 T CA 0.071 62.086 62.100 -0.141 0.000 1.168 145 T CB 1.205 69.653 68.868 -0.700 0.000 0.911 145 T HN 0.069 nan 8.240 nan 0.000 0.535 146 K N 2.009 122.330 120.400 -0.132 0.000 2.412 146 K HA 0.338 4.657 4.320 -0.000 0.000 0.202 146 K C 0.164 176.706 176.600 -0.096 0.000 1.102 146 K CA 0.145 56.399 56.287 -0.056 0.000 1.027 146 K CB 0.731 33.223 32.500 -0.014 0.000 0.931 146 K HN 0.639 nan 8.250 nan 0.000 0.557 147 M N 0.540 120.018 119.600 -0.204 0.000 2.413 147 M HA 0.298 4.778 4.480 -0.000 0.000 0.287 147 M C -1.875 174.268 176.300 -0.261 0.000 1.186 147 M CA -0.636 54.557 55.300 -0.178 0.000 0.927 147 M CB 2.242 34.764 32.600 -0.131 0.000 1.715 147 M HN -0.286 nan 8.290 nan 0.000 0.478 148 V N 3.748 123.570 119.914 -0.152 0.000 2.604 148 V HA 0.519 4.638 4.120 -0.000 0.000 0.305 148 V C -1.695 174.395 176.094 -0.007 0.000 1.043 148 V CA -0.569 61.656 62.300 -0.125 0.000 0.888 148 V CB 1.907 33.691 31.823 -0.064 0.000 0.995 148 V HN 0.778 nan 8.190 nan 0.000 0.429 149 Y N 5.556 125.793 120.300 -0.105 0.000 2.331 149 Y HA 0.778 5.328 4.550 -0.000 0.000 0.334 149 Y C -1.055 174.871 175.900 0.044 0.000 0.960 149 Y CA -0.721 57.373 58.100 -0.009 0.000 1.130 149 Y CB 1.394 39.867 38.460 0.021 0.000 1.164 149 Y HN 0.534 nan 8.280 nan 0.000 0.458 150 L N 5.297 126.321 121.223 -0.332 0.000 2.370 150 L HA 0.583 4.923 4.340 -0.000 0.000 0.266 150 L C -0.924 175.786 176.870 -0.267 0.000 1.002 150 L CA -0.970 53.776 54.840 -0.157 0.000 0.818 150 L CB 2.474 44.474 42.059 -0.098 0.000 1.325 150 L HN 0.569 nan 8.230 nan 0.000 0.418 151 E N 1.269 121.428 120.200 -0.069 0.000 2.191 151 E HA 0.526 4.876 4.350 -0.000 0.000 0.263 151 E C -1.525 175.061 176.600 -0.024 0.000 0.881 151 E CA -0.199 56.167 56.400 -0.058 0.000 0.757 151 E CB 2.150 31.858 29.700 0.013 0.000 1.147 151 E HN 0.450 nan 8.360 nan 0.000 0.414 152 S N 4.366 120.059 115.700 -0.012 0.000 2.566 152 S HA 0.476 4.946 4.470 -0.000 0.000 0.273 152 S C -2.827 171.824 174.600 0.085 0.000 1.157 152 S CA -1.405 56.819 58.200 0.039 0.000 0.938 152 S CB 1.243 64.469 63.200 0.045 0.000 1.087 152 S HN 0.230 nan 8.310 nan 0.000 0.474 153 P HA 0.292 nan 4.420 nan 0.000 0.268 153 P C -0.784 176.512 177.300 -0.006 0.000 1.205 153 P CA -0.164 63.014 63.100 0.131 0.000 0.771 153 P CB 0.406 32.228 31.700 0.203 0.000 0.858 154 A N 2.746 125.549 122.820 -0.028 0.000 2.386 154 A HA 0.212 4.532 4.320 -0.000 0.000 0.248 154 A C 0.445 177.798 177.584 -0.385 0.000 1.082 154 A CA -0.142 51.809 52.037 -0.142 0.000 0.789 154 A CB -0.240 18.749 19.000 -0.019 0.000 1.025 154 A HN 0.564 nan 8.150 nan 0.000 0.490 155 N N 1.732 120.133 118.700 -0.498 0.000 2.419 155 N HA 0.375 5.115 4.740 -0.000 0.000 0.264 155 N C -2.192 173.275 175.510 -0.072 0.000 1.031 155 N CA -2.103 50.625 53.050 -0.537 0.000 0.951 155 N CB 1.549 39.770 38.487 -0.445 0.000 1.101 155 N HN 0.301 nan 8.380 nan 0.000 0.488 156 P HA 0.141 nan 4.420 nan 0.000 0.282 156 P C 0.510 177.843 177.300 0.054 0.000 1.327 156 P CA 0.235 63.341 63.100 0.010 0.000 0.949 156 P CB 0.254 31.934 31.700 -0.032 0.000 1.445 157 T N -4.200 110.358 114.554 0.005 0.000 3.113 157 T HA 0.014 4.363 4.350 -0.000 0.000 0.256 157 T C 1.069 175.886 174.700 0.194 0.000 1.131 157 T CA 0.382 62.540 62.100 0.097 0.000 1.074 157 T CB -1.552 67.366 68.868 0.083 0.000 0.944 157 T HN 0.050 nan 8.240 nan 0.000 0.516 158 C N 0.735 120.126 119.300 0.153 0.000 4.400 158 C HA -0.142 4.318 4.460 -0.000 0.000 0.275 158 C C 0.743 175.926 174.990 0.322 0.000 1.391 158 C CA 0.299 59.414 59.018 0.162 0.000 1.816 158 C CB -2.611 25.102 27.740 -0.045 0.000 1.404 158 C HN 0.833 nan 8.230 nan 0.000 0.754 159 K N 0.817 121.400 120.400 0.304 0.000 2.511 159 K HA 0.258 4.578 4.320 -0.000 0.000 0.280 159 K C -0.001 176.729 176.600 0.217 0.000 1.008 159 K CA 0.388 56.839 56.287 0.274 0.000 1.050 159 K CB 0.472 33.054 32.500 0.137 0.000 0.889 159 K HN 0.309 nan 8.250 nan 0.000 0.484 160 V N 3.856 123.908 119.914 0.229 0.000 2.427 160 V HA 0.211 4.330 4.120 -0.000 0.000 0.286 160 V C -0.272 175.883 176.094 0.102 0.000 1.034 160 V CA -0.555 61.853 62.300 0.181 0.000 0.893 160 V CB 1.709 33.672 31.823 0.234 0.000 0.982 160 V HN 0.822 nan 8.190 nan 0.000 0.452 161 S N 2.254 118.001 115.700 0.077 0.000 2.537 161 S HA 0.315 4.785 4.470 -0.000 0.000 0.301 161 S C -0.431 174.194 174.600 0.041 0.000 1.092 161 S CA -0.534 57.696 58.200 0.051 0.000 1.048 161 S CB 1.468 64.692 63.200 0.039 0.000 1.053 161 S HN 0.857 nan 8.310 nan 0.000 0.501 162 D N 2.026 122.445 120.400 0.030 0.000 2.416 162 D HA 0.181 4.821 4.640 -0.000 0.000 0.240 162 D C 0.896 177.202 176.300 0.009 0.000 1.250 162 D CA -0.102 53.910 54.000 0.020 0.000 0.967 162 D CB -0.148 40.660 40.800 0.014 0.000 1.059 162 D HN 0.433 nan 8.370 nan 0.000 0.512 163 I N 2.900 123.474 120.570 0.007 0.000 2.202 163 I HA -0.208 3.961 4.170 -0.000 0.000 0.242 163 I C 2.513 178.618 176.117 -0.019 0.000 1.091 163 I CA 0.544 61.840 61.300 -0.006 0.000 1.368 163 I CB -0.027 37.971 38.000 -0.003 0.000 1.058 163 I HN 0.299 nan 8.210 nan 0.000 0.410 164 K N 0.936 121.329 120.400 -0.011 0.000 2.009 164 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 164 K C 2.146 178.723 176.600 -0.039 0.000 1.049 164 K CA 1.835 58.111 56.287 -0.018 0.000 0.929 164 K CB -0.706 31.791 32.500 -0.003 0.000 0.714 164 K HN 0.439 nan 8.250 nan 0.000 0.440 165 G N 1.323 110.107 108.800 -0.027 0.000 2.440 165 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 165 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 165 G C 1.582 176.452 174.900 -0.050 0.000 1.154 165 G CA 0.680 45.760 45.100 -0.034 0.000 0.767 165 G HN 0.212 nan 8.290 nan 0.000 0.552 166 I N 1.203 121.752 120.570 -0.035 0.000 2.439 166 I HA -0.072 4.098 4.170 -0.000 0.000 0.251 166 I C 3.239 179.306 176.117 -0.084 0.000 1.139 166 I CA 0.657 61.947 61.300 -0.017 0.000 1.438 166 I CB -0.135 37.880 38.000 0.025 0.000 1.085 166 I HN 0.234 nan 8.210 nan 0.000 0.427 167 A N 0.702 123.426 122.820 -0.160 0.000 1.908 167 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 167 A C 2.441 179.626 177.584 -0.665 0.000 1.181 167 A CA 1.884 53.676 52.037 -0.408 0.000 0.627 167 A CB -1.036 17.777 19.000 -0.312 0.000 0.818 167 A HN 0.230 nan 8.150 nan 0.000 0.445 168 V N -0.277 119.440 119.914 -0.330 0.000 2.282 168 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 168 V C 2.587 178.564 176.094 -0.195 0.000 1.057 168 V CA 2.237 64.420 62.300 -0.194 0.000 1.032 168 V CB -0.868 30.903 31.823 -0.087 0.000 0.645 168 V HN 0.412 nan 8.190 nan 0.000 0.447 169 V N -1.127 118.658 119.914 -0.215 0.000 2.307 169 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 169 V C 2.540 178.459 176.094 -0.291 0.000 1.045 169 V CA 2.099 64.210 62.300 -0.316 0.000 1.024 169 V CB -0.893 30.701 31.823 -0.383 0.000 0.651 169 V HN 0.645 nan 8.190 nan 0.000 0.449 170 C N 0.014 119.276 119.300 -0.064 0.000 2.398 170 C HA -0.206 4.254 4.460 -0.000 0.000 0.276 170 C C 2.692 177.753 174.990 0.118 0.000 1.222 170 C CA 1.101 60.216 59.018 0.161 0.000 1.746 170 C CB -1.479 26.334 27.740 0.122 0.000 2.039 170 C HN 0.637 nan 8.230 nan 0.000 0.470 171 H N 0.633 119.713 119.070 0.017 0.000 2.389 171 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 171 H C 2.102 177.417 175.328 -0.021 0.000 1.081 171 H CA 1.294 57.343 56.048 0.000 0.000 1.345 171 H CB -0.633 29.122 29.762 -0.011 0.000 1.393 171 H HN 0.650 nan 8.280 nan 0.000 0.520 172 E N 0.397 120.628 120.200 0.051 0.000 2.274 172 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 172 E C 1.480 178.057 176.600 -0.039 0.000 0.996 172 E CA 0.387 56.775 56.400 -0.021 0.000 0.840 172 E CB 0.227 29.872 29.700 -0.090 0.000 0.772 172 E HN 0.370 nan 8.360 nan 0.000 0.491 173 R N -0.899 119.582 120.500 -0.031 0.000 2.437 173 R HA 0.166 4.506 4.340 -0.000 0.000 0.257 173 R C 0.597 176.992 176.300 0.158 0.000 0.927 173 R CA 0.429 56.538 56.100 0.016 0.000 1.078 173 R CB 1.307 31.518 30.300 -0.150 0.000 1.161 173 R HN 0.137 nan 8.270 nan 0.000 0.529 174 G N 1.215 110.102 108.800 0.145 0.000 2.171 174 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.238 174 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.238 174 G C -0.090 174.906 174.900 0.160 0.000 1.039 174 G CA 0.143 45.322 45.100 0.133 0.000 0.759 174 G HN 0.456 nan 8.290 nan 0.000 0.501 175 A N -0.186 122.770 122.820 0.227 0.000 2.324 175 A HA 0.869 5.189 4.320 -0.000 0.000 0.330 175 A C 0.562 178.204 177.584 0.097 0.000 1.165 175 A CA -0.634 51.503 52.037 0.167 0.000 0.813 175 A CB 0.868 20.020 19.000 0.254 0.000 1.197 175 A HN 0.447 nan 8.150 nan 0.000 0.484 176 R N 0.328 120.823 120.500 -0.008 0.000 2.490 176 R HA 0.334 4.674 4.340 -0.000 0.000 0.280 176 R C -1.001 175.284 176.300 -0.025 0.000 1.077 176 R CA -0.482 55.584 56.100 -0.056 0.000 1.065 176 R CB 0.799 30.973 30.300 -0.210 0.000 1.003 176 R HN 0.535 nan 8.270 nan 0.000 0.470 177 L N 3.806 125.027 121.223 -0.003 0.000 2.287 177 L HA 0.352 4.692 4.340 -0.000 0.000 0.287 177 L C -1.107 175.742 176.870 -0.036 0.000 1.022 177 L CA -0.418 54.415 54.840 -0.012 0.000 0.814 177 L CB 1.780 43.836 42.059 -0.005 0.000 1.217 177 L HN 0.266 nan 8.230 nan 0.000 0.420 178 V N 5.915 125.795 119.914 -0.057 0.000 2.448 178 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 178 V C -0.469 175.466 176.094 -0.265 0.000 1.025 178 V CA -0.657 61.594 62.300 -0.082 0.000 0.859 178 V CB 1.883 33.741 31.823 0.059 0.000 0.988 178 V HN 0.523 nan 8.190 nan 0.000 0.431 179 V N 3.261 123.031 119.914 -0.240 0.000 2.487 179 V HA 0.400 4.520 4.120 -0.000 0.000 0.298 179 V C -0.494 175.415 176.094 -0.309 0.000 1.028 179 V CA -0.614 61.509 62.300 -0.296 0.000 0.860 179 V CB 2.018 33.746 31.823 -0.157 0.000 0.991 179 V HN 0.895 nan 8.190 nan 0.000 0.427 180 D N 4.131 124.308 120.400 -0.372 0.000 2.365 180 D HA 0.426 5.066 4.640 -0.000 0.000 0.237 180 D C 0.549 176.739 176.300 -0.182 0.000 1.190 180 D CA -0.155 53.707 54.000 -0.231 0.000 0.867 180 D CB 1.808 42.546 40.800 -0.104 0.000 1.050 180 D HN 0.643 nan 8.370 nan 0.000 0.491 181 A N 3.219 125.859 122.820 -0.300 0.000 2.460 181 A HA 0.104 4.424 4.320 -0.000 0.000 0.258 181 A C 1.847 179.470 177.584 0.065 0.000 1.300 181 A CA -0.172 51.773 52.037 -0.153 0.000 0.913 181 A CB -0.074 18.835 19.000 -0.152 0.000 1.031 181 A HN 0.563 nan 8.150 nan 0.000 0.512 182 T N -0.219 114.391 114.554 0.093 0.000 2.685 182 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 182 T C 1.328 176.315 174.700 0.479 0.000 1.034 182 T CA 1.853 64.156 62.100 0.339 0.000 1.149 182 T CB -0.402 68.600 68.868 0.222 0.000 0.860 182 T HN 0.473 nan 8.240 nan 0.000 0.449 183 F N 1.243 121.311 119.950 0.196 0.000 2.502 183 F HA 0.034 4.560 4.527 -0.001 0.000 0.298 183 F C 2.367 178.299 175.800 0.220 0.000 1.111 183 F CA 0.665 58.811 58.000 0.244 0.000 1.445 183 F CB -0.273 38.822 39.000 0.159 0.000 1.081 183 F HN 0.140 nan 8.300 nan 0.000 0.558 184 T N -1.762 112.968 114.554 0.292 0.000 2.978 184 T HA 0.163 4.513 4.350 -0.000 0.000 0.248 184 T C 0.311 175.032 174.700 0.036 0.000 1.018 184 T CA 0.695 62.884 62.100 0.149 0.000 1.026 184 T CB -0.129 68.860 68.868 0.202 0.000 1.032 184 T HN 0.242 nan 8.240 nan 0.000 0.485 185 S N 1.400 117.174 115.700 0.124 0.000 3.461 185 S HA -0.071 4.399 4.470 -0.000 0.000 0.820 185 S C -2.700 171.914 174.600 0.022 0.000 1.142 185 S CA -0.153 58.060 58.200 0.022 0.000 1.078 185 S CB -1.266 61.806 63.200 -0.212 0.000 0.674 185 S HN 0.164 nan 8.310 nan 0.000 0.333 186 P HA 0.180 nan 4.420 nan 0.000 0.237 186 P C 1.456 178.684 177.300 -0.120 0.000 1.178 186 P CA 0.973 64.045 63.100 -0.047 0.000 0.766 186 P CB -0.602 31.024 31.700 -0.123 0.000 0.876 187 C N -1.723 117.409 119.300 -0.280 0.000 2.435 187 C HA 0.003 4.462 4.460 -0.000 0.000 0.279 187 C C 2.324 177.145 174.990 -0.281 0.000 1.321 187 C CA 0.762 59.531 59.018 -0.417 0.000 1.752 187 C CB -1.923 25.302 27.740 -0.859 0.000 1.959 187 C HN 0.205 nan 8.230 nan 0.000 0.500 188 F N -1.639 118.279 119.950 -0.053 0.000 2.712 188 F HA 0.354 4.881 4.527 -0.000 0.000 0.297 188 F C 0.376 176.141 175.800 -0.057 0.000 1.114 188 F CA -0.416 57.536 58.000 -0.080 0.000 1.305 188 F CB 0.398 39.324 39.000 -0.124 0.000 1.086 188 F HN -0.016 nan 8.300 nan 0.000 0.599 189 L N 1.462 122.776 121.223 0.151 0.000 2.372 189 L HA 0.430 4.770 4.340 -0.000 0.000 0.274 189 L C -1.000 175.925 176.870 0.091 0.000 0.988 189 L CA -0.744 54.161 54.840 0.107 0.000 0.833 189 L CB 1.398 43.528 42.059 0.118 0.000 1.236 189 L HN -0.087 nan 8.230 nan 0.000 0.410 190 K N 6.710 127.148 120.400 0.063 0.000 2.540 190 K HA 0.410 4.730 4.320 -0.000 0.000 0.218 190 K C -2.054 174.571 176.600 0.042 0.000 1.017 190 K CA -1.433 54.887 56.287 0.055 0.000 1.029 190 K CB 1.419 33.942 32.500 0.038 0.000 1.348 190 K HN 0.351 nan 8.250 nan 0.000 0.508 191 P HA -0.120 nan 4.420 nan 0.000 0.219 191 P C 0.884 178.200 177.300 0.027 0.000 1.150 191 P CA 0.863 63.974 63.100 0.019 0.000 0.814 191 P CB 0.242 31.937 31.700 -0.008 0.000 0.787 192 L N -0.308 120.934 121.223 0.032 0.000 2.187 192 L HA -0.162 4.177 4.340 -0.000 0.000 0.213 192 L C 2.020 178.910 176.870 0.033 0.000 1.100 192 L CA 1.498 56.358 54.840 0.033 0.000 0.765 192 L CB -1.030 41.046 42.059 0.029 0.000 0.904 192 L HN 0.105 nan 8.230 nan 0.000 0.437 193 E N 0.240 120.458 120.200 0.030 0.000 2.358 193 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 193 E C 1.880 178.500 176.600 0.034 0.000 1.010 193 E CA 0.571 56.988 56.400 0.027 0.000 0.856 193 E CB 0.118 29.831 29.700 0.022 0.000 0.795 193 E HN 0.537 nan 8.360 nan 0.000 0.504 194 L N -0.595 120.650 121.223 0.037 0.000 2.607 194 L HA 0.245 4.585 4.340 -0.000 0.000 0.228 194 L C 1.263 178.170 176.870 0.060 0.000 1.123 194 L CA 0.281 55.143 54.840 0.037 0.000 0.890 194 L CB 0.474 42.546 42.059 0.022 0.000 1.103 194 L HN 0.253 nan 8.230 nan 0.000 0.468 195 G N -0.110 108.749 108.800 0.099 0.000 2.179 195 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 195 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 195 G C 0.426 175.444 174.900 0.197 0.000 0.990 195 G CA -0.142 45.090 45.100 0.220 0.000 0.646 195 G HN 0.424 nan 8.290 nan 0.000 0.517 196 A N 0.266 123.138 122.820 0.086 0.000 2.425 196 A HA 0.533 4.853 4.320 -0.000 0.000 0.242 196 A C 1.154 178.778 177.584 0.067 0.000 1.077 196 A CA 0.901 52.972 52.037 0.056 0.000 0.781 196 A CB 0.298 19.301 19.000 0.006 0.000 1.020 196 A HN 0.215 nan 8.150 nan 0.000 0.494 197 D N 0.168 120.594 120.400 0.043 0.000 2.271 197 D HA 0.149 4.789 4.640 -0.000 0.000 0.206 197 D C 0.047 176.348 176.300 0.002 0.000 0.967 197 D CA 1.285 55.291 54.000 0.009 0.000 0.867 197 D CB 0.253 41.033 40.800 -0.033 0.000 0.960 197 D HN 0.502 nan 8.370 nan 0.000 0.509 198 I N 0.399 120.971 120.570 0.003 0.000 2.607 198 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 198 I C -1.064 175.057 176.117 0.007 0.000 1.129 198 I CA -0.864 60.453 61.300 0.029 0.000 1.042 198 I CB 2.510 40.543 38.000 0.055 0.000 1.242 198 I HN -0.243 nan 8.210 nan 0.000 0.421 199 A N 6.773 129.608 122.820 0.025 0.000 2.343 199 A HA 0.929 5.249 4.320 -0.000 0.000 0.316 199 A C -1.046 176.535 177.584 -0.004 0.000 1.104 199 A CA -0.430 51.596 52.037 -0.017 0.000 0.768 199 A CB 1.234 20.249 19.000 0.025 0.000 1.213 199 A HN 0.613 nan 8.150 nan 0.000 0.456 200 L N -0.233 120.914 121.223 -0.127 0.000 2.327 200 L HA 0.835 5.175 4.340 -0.000 0.000 0.258 200 L C -0.681 176.004 176.870 -0.309 0.000 1.024 200 L CA -0.522 54.285 54.840 -0.056 0.000 0.825 200 L CB 1.712 43.791 42.059 0.034 0.000 1.386 200 L HN 0.656 nan 8.230 nan 0.000 0.417 201 H N -0.481 118.654 119.070 0.108 0.000 2.894 201 H HA 0.335 4.890 4.556 -0.000 0.000 0.367 201 H C -1.158 174.235 175.328 0.107 0.000 1.144 201 H CA -0.757 55.358 56.048 0.111 0.000 1.180 201 H CB 2.337 32.177 29.762 0.129 0.000 1.758 201 H HN 0.803 nan 8.280 nan 0.000 0.541 202 S N 1.786 117.594 115.700 0.179 0.000 2.429 202 S HA 0.073 4.543 4.470 -0.000 0.000 0.292 202 S C 1.246 175.946 174.600 0.167 0.000 1.183 202 S CA -0.547 57.725 58.200 0.120 0.000 1.088 202 S CB -0.126 63.077 63.200 0.004 0.000 1.018 202 S HN 0.421 nan 8.310 nan 0.000 0.511 203 V N 5.440 125.461 119.914 0.178 0.000 2.913 203 V HA -0.091 4.029 4.120 -0.000 0.000 0.260 203 V C 2.266 178.402 176.094 0.070 0.000 1.098 203 V CA 1.808 64.204 62.300 0.160 0.000 1.121 203 V CB -0.780 31.158 31.823 0.192 0.000 0.714 203 V HN 0.902 nan 8.190 nan 0.000 0.487 204 S N -0.306 115.418 115.700 0.040 0.000 2.440 204 S HA -0.142 4.328 4.470 -0.000 0.000 0.238 204 S C 1.552 176.132 174.600 -0.033 0.000 1.010 204 S CA 1.059 59.258 58.200 -0.002 0.000 0.972 204 S CB -0.108 63.084 63.200 -0.013 0.000 0.774 204 S HN 0.533 nan 8.310 nan 0.000 0.501 205 K N 0.925 121.305 120.400 -0.034 0.000 3.730 205 K HA 0.284 4.604 4.320 -0.000 0.000 0.166 205 K C 1.552 178.064 176.600 -0.146 0.000 1.148 205 K CA 0.261 56.457 56.287 -0.151 0.000 1.638 205 K CB -1.216 31.185 32.500 -0.164 0.000 2.264 205 K HN 0.231 nan 8.250 nan 0.000 0.518 206 Y N 1.220 121.504 120.300 -0.028 0.000 2.181 206 Y HA -0.080 4.470 4.550 -0.000 0.000 0.288 206 Y C 2.436 178.337 175.900 0.002 0.000 1.146 206 Y CA 0.990 59.062 58.100 -0.048 0.000 1.164 206 Y CB -0.484 37.928 38.460 -0.079 0.000 0.982 206 Y HN 0.133 nan 8.280 nan 0.000 0.515 207 I N 0.031 120.701 120.570 0.166 0.000 2.127 207 I HA -0.357 3.813 4.170 -0.000 0.000 0.241 207 I C 2.271 178.470 176.117 0.137 0.000 1.075 207 I CA 1.972 63.346 61.300 0.123 0.000 1.334 207 I CB -0.373 37.693 38.000 0.111 0.000 1.040 207 I HN 0.268 nan 8.210 nan 0.000 0.405 208 N N 0.387 119.151 118.700 0.107 0.000 2.135 208 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 208 N C 1.486 177.115 175.510 0.198 0.000 1.027 208 N CA 1.839 54.944 53.050 0.092 0.000 0.849 208 N CB 0.021 38.520 38.487 0.019 0.000 1.002 208 N HN 0.369 nan 8.380 nan 0.000 0.425 209 G N -1.420 107.446 108.800 0.111 0.000 2.212 209 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.266 209 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.266 209 G C 0.478 175.305 174.900 -0.122 0.000 0.978 209 G CA 0.952 46.077 45.100 0.041 0.000 0.632 209 G HN 0.606 nan 8.290 nan 0.000 0.537 210 H N -0.382 118.687 119.070 -0.002 0.000 2.672 210 H HA 0.451 5.007 4.556 -0.000 0.000 0.277 210 H C 1.889 177.209 175.328 -0.013 0.000 1.074 210 H CA 0.577 56.623 56.048 -0.003 0.000 1.173 210 H CB 0.529 30.284 29.762 -0.011 0.000 1.558 210 H HN 1.151 nan 8.280 nan 0.000 0.539 211 G N 1.905 110.727 108.800 0.036 0.000 2.258 211 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.274 211 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.274 211 G C 0.327 175.242 174.900 0.025 0.000 1.021 211 G CA 0.984 46.089 45.100 0.008 0.000 0.798 211 G HN 0.621 nan 8.290 nan 0.000 0.507 212 D N -1.698 118.726 120.400 0.040 0.000 2.540 212 D HA 0.370 5.010 4.640 -0.000 0.000 0.229 212 D C 0.306 176.614 176.300 0.013 0.000 1.250 212 D CA -0.029 53.988 54.000 0.029 0.000 0.817 212 D CB 0.471 41.295 40.800 0.041 0.000 1.060 212 D HN 0.424 nan 8.370 nan 0.000 0.508 213 V N 1.012 120.928 119.914 0.003 0.000 2.888 213 V HA 0.371 4.491 4.120 -0.000 0.000 0.309 213 V C -0.772 175.316 176.094 -0.009 0.000 1.114 213 V CA -0.887 61.406 62.300 -0.012 0.000 0.940 213 V CB 2.639 34.436 31.823 -0.043 0.000 1.021 213 V HN 0.030 nan 8.190 nan 0.000 0.426 214 I N 3.292 123.860 120.570 -0.003 0.000 2.336 214 I HA 0.823 4.993 4.170 -0.000 0.000 0.292 214 I C 0.635 176.761 176.117 0.014 0.000 0.991 214 I CA 0.304 61.608 61.300 0.008 0.000 1.227 214 I CB 1.073 39.083 38.000 0.018 0.000 1.366 214 I HN 0.847 nan 8.210 nan 0.000 0.466 215 G N 3.486 112.305 108.800 0.031 0.000 2.623 215 G HA2 0.707 4.667 3.960 -0.000 0.000 0.290 215 G HA3 0.707 4.667 3.960 -0.000 0.000 0.290 215 G C -1.266 173.712 174.900 0.130 0.000 1.437 215 G CA -0.550 44.589 45.100 0.064 0.000 0.798 215 G HN 0.817 nan 8.290 nan 0.000 0.488 216 G N -1.901 107.038 108.800 0.232 0.000 2.672 216 G HA2 0.813 4.773 3.960 -0.000 0.000 0.292 216 G HA3 0.813 4.773 3.960 -0.000 0.000 0.292 216 G C -1.772 173.413 174.900 0.475 0.000 1.375 216 G CA -0.491 44.792 45.100 0.305 0.000 0.890 216 G HN 1.551 nan 8.290 nan 0.000 0.476 217 V N -0.548 119.637 119.914 0.452 0.000 3.012 217 V HA 0.861 4.981 4.120 -0.000 0.000 0.307 217 V C -0.953 175.387 176.094 0.409 0.000 1.166 217 V CA -0.495 62.093 62.300 0.478 0.000 0.974 217 V CB 2.314 34.353 31.823 0.361 0.000 1.040 217 V HN 1.130 nan 8.190 nan 0.000 0.428 218 S N 3.196 119.157 115.700 0.436 0.000 2.547 218 S HA 0.830 5.300 4.470 -0.000 0.000 0.281 218 S C -1.020 173.724 174.600 0.241 0.000 1.118 218 S CA -0.347 58.042 58.200 0.315 0.000 0.947 218 S CB 1.907 65.317 63.200 0.350 0.000 1.053 218 S HN 0.925 nan 8.310 nan 0.000 0.482 219 S N 2.265 118.068 115.700 0.171 0.000 2.521 219 S HA 0.860 5.330 4.470 -0.000 0.000 0.295 219 S C -0.714 173.950 174.600 0.106 0.000 1.098 219 S CA -0.637 57.635 58.200 0.120 0.000 0.999 219 S CB 1.669 64.921 63.200 0.087 0.000 1.034 219 S HN 1.025 nan 8.310 nan 0.000 0.483 220 A N 1.647 124.525 122.820 0.097 0.000 2.355 220 A HA 0.636 4.956 4.320 -0.000 0.000 0.324 220 A C 0.733 178.349 177.584 0.053 0.000 1.117 220 A CA -0.770 51.319 52.037 0.086 0.000 0.785 220 A CB 1.072 20.148 19.000 0.127 0.000 1.254 220 A HN 0.859 nan 8.150 nan 0.000 0.453 221 K N 0.314 120.734 120.400 0.034 0.000 2.283 221 K HA -0.018 4.301 4.320 -0.000 0.000 0.202 221 K C 0.223 176.831 176.600 0.014 0.000 1.048 221 K CA 1.567 57.864 56.287 0.017 0.000 0.948 221 K CB 0.029 32.531 32.500 0.003 0.000 0.742 221 K HN 0.638 nan 8.250 nan 0.000 0.458 222 T N -0.934 113.635 114.554 0.026 0.000 2.863 222 T HA 0.440 4.790 4.350 -0.000 0.000 0.285 222 T C 0.380 175.108 174.700 0.046 0.000 1.009 222 T CA -0.304 61.812 62.100 0.026 0.000 0.989 222 T CB 1.802 70.682 68.868 0.022 0.000 1.004 222 T HN 0.166 nan 8.240 nan 0.000 0.455 223 A N 2.111 124.952 122.820 0.035 0.000 1.933 223 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 223 A C 2.008 179.628 177.584 0.060 0.000 1.175 223 A CA 1.877 53.937 52.037 0.038 0.000 0.628 223 A CB -0.497 18.513 19.000 0.018 0.000 0.814 223 A HN 0.938 nan 8.150 nan 0.000 0.444 224 E N -0.298 119.941 120.200 0.065 0.000 2.077 224 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 224 E C 1.199 177.896 176.600 0.161 0.000 0.989 224 E CA 1.399 57.853 56.400 0.090 0.000 0.800 224 E CB -0.100 29.647 29.700 0.078 0.000 0.746 224 E HN 0.524 nan 8.360 nan 0.000 0.452 225 D N 0.339 120.848 120.400 0.183 0.000 2.123 225 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 225 D C 1.861 178.351 176.300 0.316 0.000 0.976 225 D CA 0.534 54.730 54.000 0.326 0.000 0.831 225 D CB -0.171 40.752 40.800 0.205 0.000 0.974 225 D HN 0.210 nan 8.370 nan 0.000 0.469 226 I N 0.940 121.628 120.570 0.197 0.000 2.286 226 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 226 I C 2.002 178.211 176.117 0.153 0.000 1.115 226 I CA 0.791 62.194 61.300 0.171 0.000 1.392 226 I CB -0.432 37.635 38.000 0.113 0.000 1.065 226 I HN -0.077 nan 8.210 nan 0.000 0.418 227 A N -0.931 121.966 122.820 0.129 0.000 1.902 227 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 227 A C 2.339 180.022 177.584 0.165 0.000 1.181 227 A CA 2.358 54.462 52.037 0.110 0.000 0.623 227 A CB -1.320 17.718 19.000 0.063 0.000 0.818 227 A HN 0.447 nan 8.150 nan 0.000 0.443 228 T N 0.390 115.054 114.554 0.184 0.000 2.708 228 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 228 T C 1.801 176.571 174.700 0.116 0.000 1.037 228 T CA 1.531 63.740 62.100 0.181 0.000 1.146 228 T CB -0.433 68.502 68.868 0.111 0.000 0.865 228 T HN 0.417 nan 8.240 nan 0.000 0.435 229 I N 0.797 121.428 120.570 0.102 0.000 2.163 229 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 229 I C 2.548 178.816 176.117 0.251 0.000 1.085 229 I CA 1.512 62.901 61.300 0.149 0.000 1.347 229 I CB -0.280 37.877 38.000 0.262 0.000 1.044 229 I HN 0.201 nan 8.210 nan 0.000 0.408 230 K N 0.027 120.552 120.400 0.209 0.000 2.148 230 K HA -0.173 4.146 4.320 -0.000 0.000 0.204 230 K C 2.130 178.859 176.600 0.216 0.000 1.050 230 K CA 1.386 57.771 56.287 0.165 0.000 0.942 230 K CB -0.261 32.298 32.500 0.099 0.000 0.724 230 K HN 0.293 nan 8.250 nan 0.000 0.446 231 F N 0.463 120.456 119.950 0.071 0.000 2.134 231 F HA -0.308 4.218 4.527 -0.001 0.000 0.299 231 F C 2.336 178.175 175.800 0.065 0.000 1.097 231 F CA 1.124 59.156 58.000 0.053 0.000 1.264 231 F CB -0.166 38.857 39.000 0.039 0.000 1.001 231 F HN 0.004 nan 8.300 nan 0.000 0.479 232 Y N 1.445 121.636 120.300 -0.182 0.000 2.145 232 Y HA -0.265 4.285 4.550 0.001 0.000 0.286 232 Y C 2.800 178.639 175.900 -0.102 0.000 1.145 232 Y CA 2.198 60.138 58.100 -0.267 0.000 1.148 232 Y CB -0.689 37.654 38.460 -0.194 0.000 0.981 232 Y HN 0.010 nan 8.280 nan 0.000 0.507 233 R N 1.071 121.697 120.500 0.210 0.000 2.117 233 R HA -0.241 4.099 4.340 -0.000 0.000 0.243 233 R C 2.130 178.442 176.300 0.020 0.000 1.143 233 R CA 2.236 58.450 56.100 0.190 0.000 0.968 233 R CB -0.290 30.137 30.300 0.213 0.000 0.863 233 R HN 0.557 nan 8.270 nan 0.000 0.444 234 K N -1.053 119.349 120.400 0.003 0.000 2.288 234 K HA -0.044 4.276 4.320 -0.000 0.000 0.201 234 K C 0.876 177.443 176.600 -0.055 0.000 1.048 234 K CA 1.600 57.898 56.287 0.019 0.000 0.956 234 K CB 0.255 32.813 32.500 0.096 0.000 0.746 234 K HN 0.093 nan 8.250 nan 0.000 0.461 235 D N 0.862 121.139 120.400 -0.205 0.000 2.323 235 D HA 0.100 4.739 4.640 -0.000 0.000 0.218 235 D C 1.793 177.910 176.300 -0.305 0.000 0.973 235 D CA 1.128 54.965 54.000 -0.272 0.000 0.890 235 D CB 0.166 40.714 40.800 -0.420 0.000 1.011 235 D HN 0.336 nan 8.370 nan 0.000 0.499 236 A N -0.057 122.509 122.820 -0.424 0.000 2.030 236 A HA 0.404 4.724 4.320 -0.000 0.000 0.215 236 A C 1.774 179.287 177.584 -0.119 0.000 1.164 236 A CA 1.270 53.096 52.037 -0.352 0.000 0.697 236 A CB -0.217 18.449 19.000 -0.556 0.000 0.827 236 A HN 0.244 nan 8.150 nan 0.000 0.457 237 G N -0.581 108.188 108.800 -0.051 0.000 2.147 237 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 237 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 237 G C 0.357 175.296 174.900 0.064 0.000 1.005 237 G CA 0.610 45.719 45.100 0.014 0.000 0.713 237 G HN 1.190 nan 8.290 nan 0.000 0.515 238 S N 0.252 116.036 115.700 0.140 0.000 2.411 238 S HA 0.670 5.140 4.470 -0.000 0.000 0.304 238 S C 0.489 175.209 174.600 0.201 0.000 1.098 238 S CA -0.531 57.787 58.200 0.197 0.000 1.068 238 S CB -0.075 63.292 63.200 0.278 0.000 1.032 238 S HN 0.489 nan 8.310 nan 0.000 0.511 239 L N 4.553 125.837 121.223 0.102 0.000 2.342 239 L HA 0.581 4.921 4.340 -0.000 0.000 0.271 239 L C 0.150 177.043 176.870 0.038 0.000 1.008 239 L CA -0.804 54.057 54.840 0.035 0.000 0.818 239 L CB 1.926 43.990 42.059 0.009 0.000 1.296 239 L HN 0.538 nan 8.230 nan 0.000 0.427 240 M N 2.392 121.996 119.600 0.008 0.000 2.146 240 M HA 0.454 4.934 4.480 -0.000 0.000 0.352 240 M C 0.143 176.443 176.300 0.001 0.000 1.343 240 M CA -0.234 55.071 55.300 0.009 0.000 1.115 240 M CB 1.107 33.707 32.600 0.000 0.000 1.657 240 M HN 0.760 nan 8.290 nan 0.000 0.471 241 A N 7.037 129.858 122.820 0.002 0.000 2.445 241 A HA 0.343 4.663 4.320 -0.000 0.000 0.242 241 A C -2.026 175.569 177.584 0.018 0.000 1.075 241 A CA -1.256 50.783 52.037 0.003 0.000 0.777 241 A CB -0.425 18.575 19.000 0.001 0.000 1.013 241 A HN 0.755 nan 8.150 nan 0.000 0.493 242 P HA -0.225 nan 4.420 nan 0.000 0.215 242 P C 1.640 178.990 177.300 0.084 0.000 1.157 242 P CA 1.869 65.013 63.100 0.073 0.000 0.874 242 P CB -0.079 31.662 31.700 0.069 0.000 0.790 243 M N -0.294 119.332 119.600 0.044 0.000 2.117 243 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 243 M C 1.165 177.540 176.300 0.126 0.000 1.065 243 M CA 1.903 57.242 55.300 0.065 0.000 1.114 243 M CB -1.329 31.278 32.600 0.012 0.000 1.361 243 M HN -0.249 nan 8.290 nan 0.000 0.408 244 D N 0.144 120.571 120.400 0.045 0.000 2.144 244 D HA 0.004 4.644 4.640 -0.000 0.000 0.200 244 D C 2.027 178.274 176.300 -0.089 0.000 0.978 244 D CA 1.649 55.641 54.000 -0.013 0.000 0.833 244 D CB -0.391 40.388 40.800 -0.035 0.000 0.961 244 D HN 0.498 nan 8.370 nan 0.000 0.470 245 A N 0.396 123.178 122.820 -0.063 0.000 1.902 245 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 245 A C 2.113 179.681 177.584 -0.026 0.000 1.181 245 A CA 1.138 53.104 52.037 -0.119 0.000 0.623 245 A CB -1.047 17.965 19.000 0.020 0.000 0.818 245 A HN 0.302 nan 8.150 nan 0.000 0.443 246 F N 0.685 120.607 119.950 -0.045 0.000 2.095 246 F HA -0.164 4.363 4.527 0.000 0.000 0.298 246 F C 1.835 177.600 175.800 -0.058 0.000 1.104 246 F CA 1.887 59.881 58.000 -0.010 0.000 1.232 246 F CB -0.319 38.686 39.000 0.008 0.000 0.987 246 F HN 0.143 nan 8.300 nan 0.000 0.475 247 L N -0.707 120.429 121.223 -0.144 0.000 2.093 247 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 247 L C 2.598 179.293 176.870 -0.292 0.000 1.085 247 L CA 1.209 55.884 54.840 -0.275 0.000 0.755 247 L CB -1.005 41.007 42.059 -0.079 0.000 0.904 247 L HN 0.296 nan 8.230 nan 0.000 0.435 248 C N -0.411 118.701 119.300 -0.314 0.000 2.457 248 C HA -0.038 4.422 4.460 -0.000 0.000 0.278 248 C C 3.131 177.998 174.990 -0.205 0.000 1.309 248 C CA 0.539 59.324 59.018 -0.388 0.000 1.735 248 C CB -0.955 26.238 27.740 -0.911 0.000 1.992 248 C HN 0.598 nan 8.230 nan 0.000 0.493 249 A N 0.560 123.295 122.820 -0.142 0.000 1.902 249 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 249 A C 2.299 179.828 177.584 -0.091 0.000 1.181 249 A CA 1.668 53.744 52.037 0.065 0.000 0.623 249 A CB -0.620 18.421 19.000 0.069 0.000 0.818 249 A HN 0.642 nan 8.150 nan 0.000 0.443 250 R N -0.595 119.738 120.500 -0.278 0.000 2.073 250 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 250 R C 2.293 178.461 176.300 -0.220 0.000 1.134 250 R CA 1.568 57.473 56.100 -0.325 0.000 0.952 250 R CB -0.704 29.256 30.300 -0.568 0.000 0.850 250 R HN 0.460 nan 8.270 nan 0.000 0.433 251 G N 0.776 109.452 108.800 -0.206 0.000 2.422 251 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 251 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 251 G C 1.429 176.363 174.900 0.057 0.000 1.146 251 G CA 0.751 45.812 45.100 -0.065 0.000 0.769 251 G HN 0.323 nan 8.290 nan 0.000 0.547 252 M N 0.080 119.709 119.600 0.048 0.000 2.374 252 M HA 0.028 4.508 4.480 -0.000 0.000 0.264 252 M C 2.101 178.416 176.300 0.024 0.000 1.067 252 M CA 0.901 56.244 55.300 0.071 0.000 1.103 252 M CB 0.049 32.728 32.600 0.132 0.000 1.402 252 M HN -0.011 nan 8.290 nan 0.000 0.444 253 K N -0.164 120.231 120.400 -0.008 0.000 2.211 253 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 253 K C 1.637 178.237 176.600 0.001 0.000 1.047 253 K CA 1.861 58.134 56.287 -0.024 0.000 0.935 253 K CB -1.048 31.419 32.500 -0.055 0.000 0.728 253 K HN 0.529 nan 8.250 nan 0.000 0.452 254 T N -1.898 112.675 114.554 0.032 0.000 3.134 254 T HA 0.147 4.497 4.350 -0.000 0.000 0.260 254 T C 1.487 176.217 174.700 0.051 0.000 1.027 254 T CA -0.345 61.784 62.100 0.049 0.000 0.913 254 T CB 0.027 68.945 68.868 0.084 0.000 1.046 254 T HN -0.063 nan 8.240 nan 0.000 0.553 255 L N 2.224 123.470 121.223 0.039 0.000 2.012 255 L HA 0.166 4.506 4.340 -0.000 0.000 0.210 255 L C -0.967 175.886 176.870 -0.028 0.000 1.073 255 L CA 1.884 56.738 54.840 0.024 0.000 0.748 255 L CB -1.059 40.999 42.059 -0.002 0.000 0.891 255 L HN 0.105 nan 8.230 nan 0.000 0.431 256 P HA -0.150 nan 4.420 nan 0.000 0.215 256 P C 1.940 179.221 177.300 -0.032 0.000 1.157 256 P CA 1.302 64.355 63.100 -0.080 0.000 0.863 256 P CB -0.083 31.586 31.700 -0.053 0.000 0.787 257 I N -0.567 120.003 120.570 0.001 0.000 2.315 257 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 257 I C 2.167 178.294 176.117 0.017 0.000 1.117 257 I CA 1.357 62.667 61.300 0.016 0.000 1.404 257 I CB -0.506 37.504 38.000 0.018 0.000 1.071 257 I HN -0.236 nan 8.210 nan 0.000 0.419 258 R N -0.580 119.933 120.500 0.021 0.000 2.083 258 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 258 R C 2.160 178.518 176.300 0.097 0.000 1.137 258 R CA 1.707 57.814 56.100 0.012 0.000 0.951 258 R CB -0.455 29.894 30.300 0.082 0.000 0.851 258 R HN 0.305 nan 8.270 nan 0.000 0.434 259 M N 0.761 120.438 119.600 0.127 0.000 2.213 259 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 259 M C 2.255 178.720 176.300 0.275 0.000 1.062 259 M CA 1.541 56.921 55.300 0.134 0.000 1.105 259 M CB -0.932 31.485 32.600 -0.305 0.000 1.385 259 M HN 0.260 nan 8.290 nan 0.000 0.417 260 Q N 0.389 120.303 119.800 0.191 0.000 2.079 260 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 260 Q C 2.008 178.109 176.000 0.168 0.000 0.974 260 Q CA 1.385 57.331 55.803 0.237 0.000 0.840 260 Q CB -0.021 28.801 28.738 0.140 0.000 0.898 260 Q HN 0.499 nan 8.270 nan 0.000 0.430 261 I N 0.369 120.991 120.570 0.088 0.000 2.286 261 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 261 I C 2.358 178.515 176.117 0.065 0.000 1.104 261 I CA 0.822 62.140 61.300 0.031 0.000 1.397 261 I CB -0.477 37.488 38.000 -0.057 0.000 1.072 261 I HN 0.300 nan 8.210 nan 0.000 0.417 262 H N 0.275 119.426 119.070 0.136 0.000 2.319 262 H HA -0.257 4.299 4.556 -0.000 0.000 0.297 262 H C 2.240 177.678 175.328 0.183 0.000 1.097 262 H CA 2.144 58.296 56.048 0.173 0.000 1.285 262 H CB -0.434 29.446 29.762 0.197 0.000 1.368 262 H HN 0.364 nan 8.280 nan 0.000 0.495 263 M N 0.761 120.564 119.600 0.338 0.000 2.065 263 M HA -0.192 4.288 4.480 -0.000 0.000 0.259 263 M C 2.073 178.476 176.300 0.173 0.000 1.069 263 M CA 1.873 57.316 55.300 0.239 0.000 1.110 263 M CB -0.001 32.666 32.600 0.112 0.000 1.328 263 M HN 0.175 nan 8.290 nan 0.000 0.405 264 E N 0.250 120.529 120.200 0.131 0.000 2.051 264 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 264 E C 1.729 178.374 176.600 0.075 0.000 0.991 264 E CA 1.840 58.287 56.400 0.078 0.000 0.799 264 E CB -0.288 29.447 29.700 0.059 0.000 0.748 264 E HN 0.673 nan 8.360 nan 0.000 0.449 265 N N -0.200 118.561 118.700 0.103 0.000 2.120 265 N HA -0.138 4.601 4.740 -0.000 0.000 0.188 265 N C 2.008 177.606 175.510 0.148 0.000 1.024 265 N CA 0.779 53.892 53.050 0.104 0.000 0.852 265 N CB -0.168 38.388 38.487 0.115 0.000 1.003 265 N HN 0.144 nan 8.380 nan 0.000 0.424 266 G N 1.228 110.161 108.800 0.221 0.000 2.422 266 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 266 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 266 G C 1.538 176.476 174.900 0.064 0.000 1.146 266 G CA 0.343 45.630 45.100 0.313 0.000 0.769 266 G HN 0.134 nan 8.290 nan 0.000 0.547 267 L N -0.245 120.939 121.223 -0.065 0.000 2.093 267 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 267 L C 2.947 179.686 176.870 -0.218 0.000 1.085 267 L CA 1.150 55.777 54.840 -0.356 0.000 0.755 267 L CB -0.186 41.725 42.059 -0.246 0.000 0.904 267 L HN 0.148 nan 8.230 nan 0.000 0.435 268 K N -0.663 119.696 120.400 -0.068 0.000 2.057 268 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 268 K C 2.011 178.635 176.600 0.040 0.000 1.050 268 K CA 1.073 57.349 56.287 -0.018 0.000 0.935 268 K CB -0.137 32.366 32.500 0.005 0.000 0.715 268 K HN 0.077 nan 8.250 nan 0.000 0.439 269 V N 1.363 121.330 119.914 0.088 0.000 2.307 269 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 269 V C 2.333 178.550 176.094 0.205 0.000 1.045 269 V CA 2.004 64.426 62.300 0.203 0.000 1.024 269 V CB -0.690 31.305 31.823 0.286 0.000 0.651 269 V HN 0.349 nan 8.190 nan 0.000 0.449 270 A N -0.065 122.752 122.820 -0.004 0.000 1.908 270 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 270 A C 2.289 179.786 177.584 -0.146 0.000 1.181 270 A CA 2.178 54.070 52.037 -0.242 0.000 0.627 270 A CB -0.446 18.064 19.000 -0.817 0.000 0.818 270 A HN 0.574 nan 8.150 nan 0.000 0.445 271 K N -1.659 118.666 120.400 -0.125 0.000 2.103 271 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 271 K C 1.788 178.388 176.600 -0.001 0.000 1.052 271 K CA 1.344 57.582 56.287 -0.083 0.000 0.945 271 K CB -0.310 32.142 32.500 -0.080 0.000 0.722 271 K HN 0.576 nan 8.250 nan 0.000 0.443 272 F N 1.929 121.845 119.950 -0.056 0.000 2.102 272 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 272 F C 1.759 177.555 175.800 -0.008 0.000 1.105 272 F CA 1.299 59.288 58.000 -0.019 0.000 1.239 272 F CB -0.127 38.865 39.000 -0.014 0.000 0.991 272 F HN -0.132 nan 8.300 nan 0.000 0.474 273 L N 0.311 121.378 121.223 -0.259 0.000 2.046 273 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 273 L C 2.527 179.249 176.870 -0.246 0.000 1.077 273 L CA 1.884 56.488 54.840 -0.393 0.000 0.747 273 L CB -0.921 40.962 42.059 -0.293 0.000 0.896 273 L HN 0.254 nan 8.230 nan 0.000 0.432 274 E N 0.502 120.618 120.200 -0.140 0.000 2.130 274 E HA -0.296 4.054 4.350 -0.000 0.000 0.196 274 E C 1.872 178.413 176.600 -0.097 0.000 0.998 274 E CA 1.683 58.031 56.400 -0.086 0.000 0.806 274 E CB 0.143 29.797 29.700 -0.076 0.000 0.738 274 E HN 0.577 nan 8.360 nan 0.000 0.459 275 Q N -0.723 118.994 119.800 -0.138 0.000 2.360 275 Q HA 0.053 4.393 4.340 -0.000 0.000 0.202 275 Q C 0.171 176.067 176.000 -0.174 0.000 0.915 275 Q CA 0.324 56.051 55.803 -0.126 0.000 0.943 275 Q CB 0.026 28.706 28.738 -0.097 0.000 1.064 275 Q HN 0.176 nan 8.270 nan 0.000 0.511 276 H N 1.454 120.330 119.070 -0.323 0.000 2.548 276 H HA 0.157 4.713 4.556 -0.000 0.000 0.331 276 H C 0.229 175.451 175.328 -0.177 0.000 1.093 276 H CA 0.162 56.011 56.048 -0.331 0.000 1.367 276 H CB 1.102 30.529 29.762 -0.558 0.000 1.455 276 H HN 0.349 nan 8.280 nan 0.000 0.519 277 E N 3.049 123.064 120.200 -0.308 0.000 2.130 277 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 277 E C 1.439 178.073 176.600 0.057 0.000 0.998 277 E CA 0.973 57.309 56.400 -0.107 0.000 0.806 277 E CB 0.336 29.942 29.700 -0.157 0.000 0.738 277 E HN 0.514 nan 8.360 nan 0.000 0.459 278 K N 0.075 120.626 120.400 0.252 0.000 2.365 278 K HA -0.025 4.295 4.320 -0.000 0.000 0.199 278 K C 0.588 177.257 176.600 0.116 0.000 1.045 278 K CA 0.463 56.852 56.287 0.170 0.000 0.962 278 K CB 0.289 32.886 32.500 0.162 0.000 0.759 278 K HN 0.125 nan 8.250 nan 0.000 0.469 279 I N 1.421 122.053 120.570 0.103 0.000 2.331 279 I HA 0.027 4.196 4.170 -0.000 0.000 0.292 279 I C 1.610 177.775 176.117 0.081 0.000 0.998 279 I CA -0.196 61.157 61.300 0.088 0.000 1.267 279 I CB 1.497 39.502 38.000 0.008 0.000 1.386 279 I HN -0.292 nan 8.210 nan 0.000 0.476 280 V N 5.564 125.542 119.914 0.107 0.000 2.446 280 V HA 0.056 4.175 4.120 -0.000 0.000 0.244 280 V C 0.878 177.024 176.094 0.087 0.000 1.039 280 V CA 1.257 63.607 62.300 0.084 0.000 1.045 280 V CB -0.155 31.719 31.823 0.086 0.000 0.681 280 V HN 0.752 nan 8.190 nan 0.000 0.459 281 K N -1.085 119.391 120.400 0.127 0.000 2.587 281 K HA 0.573 4.892 4.320 -0.000 0.000 0.276 281 K C -2.117 174.607 176.600 0.207 0.000 0.956 281 K CA -0.445 55.925 56.287 0.139 0.000 0.857 281 K CB 2.822 35.403 32.500 0.136 0.000 1.431 281 K HN -0.114 nan 8.250 nan 0.000 0.420 282 V N 2.695 122.729 119.914 0.200 0.000 2.483 282 V HA 0.320 4.440 4.120 -0.000 0.000 0.297 282 V C -0.985 175.258 176.094 0.248 0.000 1.027 282 V CA -1.014 61.443 62.300 0.262 0.000 0.855 282 V CB 1.651 33.570 31.823 0.161 0.000 0.995 282 V HN 0.657 nan 8.190 nan 0.000 0.424 283 N N 3.494 122.371 118.700 0.294 0.000 3.083 283 N HA 0.233 4.973 4.740 -0.000 0.000 0.260 283 N C -0.582 174.812 175.510 -0.194 0.000 1.163 283 N CA -0.130 53.009 53.050 0.150 0.000 1.060 283 N CB -0.164 38.496 38.487 0.288 0.000 1.345 283 N HN 0.694 nan 8.380 nan 0.000 0.515 284 H N 2.044 120.804 119.070 -0.518 0.000 2.505 284 H HA 0.300 4.856 4.556 -0.000 0.000 0.338 284 H C -2.060 172.770 175.328 -0.830 0.000 1.057 284 H CA -2.113 53.543 56.048 -0.653 0.000 1.202 284 H CB 2.196 31.474 29.762 -0.807 0.000 1.466 284 H HN 0.179 nan 8.280 nan 0.000 0.499 285 P HA -0.010 nan 4.420 nan 0.000 0.234 285 P C 1.028 178.269 177.300 -0.100 0.000 1.167 285 P CA 0.836 63.745 63.100 -0.319 0.000 0.763 285 P CB 0.080 31.736 31.700 -0.072 0.000 0.835 286 G N -0.382 108.170 108.800 -0.413 0.000 2.985 286 G HA2 0.116 4.076 3.960 -0.000 0.000 0.209 286 G HA3 0.116 4.076 3.960 -0.000 0.000 0.209 286 G C 0.576 175.179 174.900 -0.494 0.000 1.165 286 G CA -0.171 44.444 45.100 -0.808 0.000 0.776 286 G HN 0.204 nan 8.290 nan 0.000 0.541 287 L N 0.663 121.640 121.223 -0.409 0.000 2.349 287 L HA 0.242 4.582 4.340 -0.000 0.000 0.275 287 L C 1.316 177.882 176.870 -0.506 0.000 1.115 287 L CA -0.395 54.207 54.840 -0.396 0.000 0.820 287 L CB 1.476 43.399 42.059 -0.227 0.000 1.135 287 L HN 0.164 nan 8.230 nan 0.000 0.445 288 E N 0.846 120.741 120.200 -0.509 0.000 2.267 288 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 288 E C 1.824 178.342 176.600 -0.137 0.000 0.998 288 E CA 1.433 57.591 56.400 -0.404 0.000 0.830 288 E CB 0.185 29.756 29.700 -0.216 0.000 0.751 288 E HN 0.806 nan 8.360 nan 0.000 0.491 289 S N 0.135 115.790 115.700 -0.076 0.000 2.481 289 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 289 S C 0.538 175.186 174.600 0.080 0.000 0.996 289 S CA -0.071 58.132 58.200 0.004 0.000 0.942 289 S CB -0.184 63.025 63.200 0.014 0.000 0.768 289 S HN 0.157 nan 8.310 nan 0.000 0.520 290 F N 4.314 124.235 119.950 -0.048 0.000 2.438 290 F HA 0.475 5.001 4.527 -0.000 0.000 0.356 290 F C -2.706 173.133 175.800 0.066 0.000 1.099 290 F CA -2.871 55.141 58.000 0.019 0.000 1.185 290 F CB 0.491 39.509 39.000 0.030 0.000 1.115 290 F HN -0.057 nan 8.300 nan 0.000 0.526 291 P HA 0.230 nan 4.420 nan 0.000 0.267 291 P C 0.339 177.429 177.300 -0.350 0.000 1.205 291 P CA 0.905 63.773 63.100 -0.386 0.000 0.765 291 P CB 0.755 32.217 31.700 -0.396 0.000 0.828 292 G N 2.171 110.936 108.800 -0.058 0.000 2.176 292 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.253 292 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.253 292 G C 1.230 176.268 174.900 0.231 0.000 0.979 292 G CA 0.411 45.552 45.100 0.069 0.000 0.641 292 G HN 0.726 nan 8.290 nan 0.000 0.530 293 H N 0.821 120.017 119.070 0.210 0.000 2.390 293 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 293 H C 2.002 177.426 175.328 0.159 0.000 1.106 293 H CA 2.063 58.244 56.048 0.223 0.000 1.297 293 H CB 0.147 30.011 29.762 0.170 0.000 1.375 293 H HN 0.461 nan 8.280 nan 0.000 0.509 294 D N 0.404 120.810 120.400 0.010 0.000 2.117 294 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 294 D C 2.507 178.776 176.300 -0.052 0.000 0.982 294 D CA 0.844 54.807 54.000 -0.061 0.000 0.828 294 D CB -0.208 40.605 40.800 0.023 0.000 0.967 294 D HN 0.461 nan 8.370 nan 0.000 0.464 295 I N 1.196 121.769 120.570 0.005 0.000 2.179 295 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 295 I C 2.466 178.597 176.117 0.024 0.000 1.088 295 I CA 1.065 62.376 61.300 0.019 0.000 1.357 295 I CB -0.179 37.845 38.000 0.040 0.000 1.051 295 I HN -0.086 nan 8.210 nan 0.000 0.409 296 A N 1.602 124.460 122.820 0.064 0.000 1.902 296 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 296 A C 2.338 179.949 177.584 0.046 0.000 1.181 296 A CA 2.136 54.245 52.037 0.120 0.000 0.623 296 A CB -0.628 18.543 19.000 0.284 0.000 0.818 296 A HN 0.556 nan 8.150 nan 0.000 0.443 297 K N -0.290 120.079 120.400 -0.052 0.000 2.211 297 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 297 K C 1.709 178.260 176.600 -0.082 0.000 1.050 297 K CA 1.563 57.795 56.287 -0.092 0.000 0.945 297 K CB -0.169 32.215 32.500 -0.193 0.000 0.732 297 K HN 0.365 nan 8.250 nan 0.000 0.451 298 K N 0.550 120.915 120.400 -0.059 0.000 2.167 298 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 298 K C 2.026 178.610 176.600 -0.027 0.000 1.052 298 K CA 1.224 57.489 56.287 -0.037 0.000 0.956 298 K CB 0.177 32.663 32.500 -0.023 0.000 0.735 298 K HN 0.273 nan 8.250 nan 0.000 0.451 299 Q N -0.625 119.163 119.800 -0.020 0.000 2.384 299 Q HA 0.193 4.532 4.340 -0.000 0.000 0.207 299 Q C 0.359 176.353 176.000 -0.011 0.000 0.904 299 Q CA 0.211 56.010 55.803 -0.006 0.000 0.933 299 Q CB 0.655 29.398 28.738 0.010 0.000 1.077 299 Q HN 0.219 nan 8.270 nan 0.000 0.522 300 M N -1.599 117.974 119.600 -0.045 0.000 2.796 300 M HA 0.326 4.806 4.480 -0.000 0.000 0.303 300 M C 0.220 176.433 176.300 -0.145 0.000 1.240 300 M CA -0.390 54.866 55.300 -0.073 0.000 0.831 300 M CB 1.847 34.386 32.600 -0.102 0.000 1.750 300 M HN -0.345 nan 8.290 nan 0.000 0.484 301 T N -0.173 114.300 114.554 -0.135 0.000 3.091 301 T HA 0.471 4.821 4.350 -0.000 0.000 0.277 301 T C -0.071 174.417 174.700 -0.352 0.000 0.996 301 T CA 0.233 62.264 62.100 -0.115 0.000 0.897 301 T CB 0.332 69.231 68.868 0.052 0.000 1.109 301 T HN 0.915 nan 8.240 nan 0.000 0.534 302 G N 0.098 108.441 108.800 -0.761 0.000 2.341 302 G HA2 0.515 4.475 3.960 -0.000 0.000 0.299 302 G HA3 0.515 4.475 3.960 -0.000 0.000 0.299 302 G C -2.438 171.627 174.900 -1.393 0.000 1.274 302 G CA -0.704 43.445 45.100 -1.584 0.000 0.853 302 G HN 0.153 nan 8.290 nan 0.000 0.493 303 Y N -0.557 119.339 120.300 -0.674 0.000 2.492 303 Y HA 0.609 5.159 4.550 -0.000 0.000 0.346 303 Y C 0.926 176.802 175.900 -0.041 0.000 0.997 303 Y CA -0.261 57.732 58.100 -0.178 0.000 1.025 303 Y CB 2.197 40.636 38.460 -0.035 0.000 1.263 303 Y HN 0.885 nan 8.280 nan 0.000 0.454 304 G N 0.213 109.095 108.800 0.137 0.000 2.631 304 G HA2 0.346 4.306 3.960 -0.000 0.000 0.271 304 G HA3 0.346 4.306 3.960 -0.000 0.000 0.271 304 G C 0.327 175.272 174.900 0.075 0.000 1.302 304 G CA -0.116 44.955 45.100 -0.049 0.000 1.002 304 G HN 0.743 nan 8.290 nan 0.000 0.519 305 S N -1.830 113.963 115.700 0.154 0.000 2.754 305 S HA 0.285 4.755 4.470 -0.000 0.000 0.247 305 S C 0.223 174.997 174.600 0.290 0.000 1.031 305 S CA -0.375 58.006 58.200 0.301 0.000 1.014 305 S CB 0.362 63.791 63.200 0.382 0.000 0.918 305 S HN 0.416 nan 8.310 nan 0.000 0.519 306 T N 3.468 118.061 114.554 0.065 0.000 2.767 306 T HA 0.714 5.064 4.350 -0.000 0.000 0.284 306 T C -0.693 174.033 174.700 0.044 0.000 0.973 306 T CA -0.460 61.556 62.100 -0.140 0.000 0.996 306 T CB 0.414 68.905 68.868 -0.627 0.000 0.927 306 T HN 0.531 nan 8.240 nan 0.000 0.456 307 F N 1.204 121.149 119.950 -0.009 0.000 2.817 307 F HA 0.785 5.312 4.527 -0.000 0.000 0.317 307 F C -2.201 173.679 175.800 0.133 0.000 1.168 307 F CA -1.740 56.291 58.000 0.051 0.000 0.911 307 F CB 1.117 40.097 39.000 -0.034 0.000 1.337 307 F HN 0.508 nan 8.300 nan 0.000 0.464 308 L N 2.178 123.572 121.223 0.286 0.000 2.342 308 L HA 0.863 5.203 4.340 -0.000 0.000 0.271 308 L C -1.508 175.563 176.870 0.334 0.000 1.008 308 L CA -0.899 54.011 54.840 0.116 0.000 0.818 308 L CB 2.055 44.160 42.059 0.076 0.000 1.296 308 L HN 0.784 nan 8.230 nan 0.000 0.427 309 F N 0.465 120.486 119.950 0.118 0.000 2.613 309 F HA 0.612 5.139 4.527 -0.000 0.000 0.314 309 F C -0.921 174.937 175.800 0.096 0.000 1.075 309 F CA -0.915 57.172 58.000 0.144 0.000 0.945 309 F CB 1.330 40.431 39.000 0.169 0.000 1.310 309 F HN 0.470 nan 8.300 nan 0.000 0.467 310 E N 3.275 123.641 120.200 0.276 0.000 2.133 310 E HA 0.364 4.713 4.350 -0.000 0.000 0.274 310 E C -0.794 175.928 176.600 0.204 0.000 0.930 310 E CA -0.875 55.619 56.400 0.158 0.000 0.770 310 E CB 0.981 30.758 29.700 0.129 0.000 1.104 310 E HN 0.594 nan 8.360 nan 0.000 0.403 311 M N 2.962 122.656 119.600 0.157 0.000 2.219 311 M HA 0.228 4.708 4.480 -0.000 0.000 0.280 311 M C 0.865 177.228 176.300 0.106 0.000 1.189 311 M CA -0.017 55.372 55.300 0.149 0.000 1.010 311 M CB 0.280 32.955 32.600 0.125 0.000 1.422 311 M HN 0.448 nan 8.290 nan 0.000 0.504 312 K N 0.215 120.666 120.400 0.085 0.000 2.418 312 K HA 0.038 4.358 4.320 -0.000 0.000 0.195 312 K C 0.200 176.841 176.600 0.069 0.000 1.035 312 K CA 0.322 56.649 56.287 0.067 0.000 1.003 312 K CB 0.172 32.702 32.500 0.049 0.000 0.793 312 K HN 0.777 nan 8.250 nan 0.000 0.494 313 S N -1.737 114.010 115.700 0.079 0.000 2.578 313 S HA 0.143 4.613 4.470 -0.000 0.000 0.272 313 S C 0.118 174.798 174.600 0.133 0.000 1.145 313 S CA -1.015 57.247 58.200 0.103 0.000 0.835 313 S CB 0.203 63.447 63.200 0.073 0.000 1.104 313 S HN 0.112 nan 8.310 nan 0.000 0.458 314 F N 1.719 121.693 119.950 0.040 0.000 2.171 314 F HA 0.007 4.534 4.527 -0.000 0.000 0.300 314 F C 1.974 177.771 175.800 -0.005 0.000 1.090 314 F CA 2.084 60.106 58.000 0.036 0.000 1.293 314 F CB -0.169 38.853 39.000 0.037 0.000 1.013 314 F HN 0.748 nan 8.300 nan 0.000 0.486 315 E N 0.888 120.985 120.200 -0.171 0.000 2.077 315 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 315 E C 2.316 178.793 176.600 -0.205 0.000 0.989 315 E CA 1.336 57.584 56.400 -0.254 0.000 0.800 315 E CB -0.700 28.960 29.700 -0.067 0.000 0.746 315 E HN 0.495 nan 8.360 nan 0.000 0.452 316 A N 0.804 123.563 122.820 -0.102 0.000 1.933 316 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 316 A C 2.325 179.873 177.584 -0.061 0.000 1.175 316 A CA 1.809 53.814 52.037 -0.054 0.000 0.628 316 A CB -0.708 18.292 19.000 -0.000 0.000 0.814 316 A HN 0.283 nan 8.150 nan 0.000 0.444 317 A N 0.002 122.760 122.820 -0.103 0.000 1.897 317 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 317 A C 2.142 179.626 177.584 -0.167 0.000 1.181 317 A CA 1.803 53.792 52.037 -0.079 0.000 0.620 317 A CB -0.402 18.589 19.000 -0.017 0.000 0.821 317 A HN 0.565 nan 8.150 nan 0.000 0.443 318 K N 0.058 120.238 120.400 -0.367 0.000 2.097 318 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 318 K C 2.075 178.600 176.600 -0.124 0.000 1.050 318 K CA 1.722 57.797 56.287 -0.353 0.000 0.938 318 K CB -0.220 31.912 32.500 -0.613 0.000 0.718 318 K HN 0.388 nan 8.250 nan 0.000 0.442 319 K N 0.685 121.045 120.400 -0.067 0.000 2.026 319 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 319 K C 2.291 179.003 176.600 0.187 0.000 1.048 319 K CA 1.268 57.612 56.287 0.095 0.000 0.929 319 K CB -0.197 32.297 32.500 -0.009 0.000 0.713 319 K HN 0.158 nan 8.250 nan 0.000 0.439 320 L N 1.204 122.475 121.223 0.080 0.000 1.970 320 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 320 L C 2.172 179.106 176.870 0.107 0.000 1.071 320 L CA 1.924 56.826 54.840 0.104 0.000 0.751 320 L CB -0.400 41.727 42.059 0.115 0.000 0.889 320 L HN 0.272 nan 8.230 nan 0.000 0.432 321 M N -0.895 118.736 119.600 0.052 0.000 2.202 321 M HA -0.210 4.270 4.480 -0.000 0.000 0.262 321 M C 1.730 178.023 176.300 -0.011 0.000 1.063 321 M CA 1.772 57.085 55.300 0.021 0.000 1.097 321 M CB -0.367 32.221 32.600 -0.019 0.000 1.382 321 M HN 0.360 nan 8.290 nan 0.000 0.413 322 E N -1.411 118.763 120.200 -0.043 0.000 2.489 322 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 322 E C 0.078 176.440 176.600 -0.397 0.000 1.057 322 E CA 0.355 56.630 56.400 -0.208 0.000 0.866 322 E CB 0.145 29.681 29.700 -0.273 0.000 0.916 322 E HN 0.607 nan 8.360 nan 0.000 0.500 323 H N -0.530 118.541 119.070 0.002 0.000 2.575 323 H HA 0.265 4.821 4.556 -0.000 0.000 0.256 323 H C -0.535 174.802 175.328 0.016 0.000 1.162 323 H CA -0.200 55.855 56.048 0.011 0.000 0.969 323 H CB 0.412 30.184 29.762 0.017 0.000 1.796 323 H HN -0.082 nan 8.280 nan 0.000 0.607 324 L N 0.242 121.506 121.223 0.068 0.000 2.343 324 L HA 0.350 4.690 4.340 -0.000 0.000 0.275 324 L C 0.665 177.551 176.870 0.027 0.000 1.056 324 L CA -0.374 54.497 54.840 0.052 0.000 0.804 324 L CB 1.787 43.872 42.059 0.044 0.000 1.203 324 L HN 0.075 nan 8.230 nan 0.000 0.440 325 K N 0.578 120.993 120.400 0.025 0.000 2.399 325 K HA 0.135 4.454 4.320 -0.000 0.000 0.196 325 K C 1.174 177.780 176.600 0.009 0.000 1.117 325 K CA 0.197 56.492 56.287 0.015 0.000 0.965 325 K CB 0.682 33.192 32.500 0.017 0.000 0.983 325 K HN 0.370 nan 8.250 nan 0.000 0.531 326 V N 0.442 120.361 119.914 0.010 0.000 2.490 326 V HA -0.005 4.115 4.120 -0.000 0.000 0.238 326 V C 0.848 176.948 176.094 0.010 0.000 1.056 326 V CA 0.131 62.435 62.300 0.006 0.000 1.075 326 V CB -0.042 31.782 31.823 0.001 0.000 0.746 326 V HN 0.185 nan 8.190 nan 0.000 0.479 327 C N 1.969 121.279 119.300 0.016 0.000 2.634 327 C HA 0.333 4.793 4.460 -0.000 0.000 0.417 327 C C 0.875 175.872 174.990 0.012 0.000 1.334 327 C CA -0.089 58.940 59.018 0.019 0.000 1.829 327 C CB -0.932 26.827 27.740 0.032 0.000 2.665 327 C HN 0.478 nan 8.230 nan 0.000 0.614 328 T N 3.650 118.208 114.554 0.008 0.000 2.794 328 T HA 0.366 4.715 4.350 -0.000 0.000 0.280 328 T C -0.253 174.449 174.700 0.003 0.000 0.987 328 T CA -0.330 61.771 62.100 0.002 0.000 0.993 328 T CB 0.993 69.861 68.868 0.000 0.000 0.939 328 T HN 0.513 nan 8.240 nan 0.000 0.449 329 L N 4.264 125.487 121.223 -0.000 0.000 2.456 329 L HA 0.589 4.929 4.340 -0.000 0.000 0.277 329 L C -0.071 176.803 176.870 0.007 0.000 1.124 329 L CA 0.562 55.404 54.840 0.003 0.000 0.880 329 L CB -1.136 40.919 42.059 -0.007 0.000 1.192 329 L HN 0.878 nan 8.230 nan 0.000 0.463 330 A N 3.865 126.692 122.820 0.013 0.000 2.581 330 A HA 0.559 4.879 4.320 -0.000 0.000 0.294 330 A C -0.735 176.862 177.584 0.022 0.000 1.035 330 A CA -0.238 51.808 52.037 0.015 0.000 0.684 330 A CB 0.359 19.363 19.000 0.006 0.000 1.282 330 A HN 1.081 nan 8.150 nan 0.000 0.417 331 V N -0.108 119.825 119.914 0.032 0.000 3.441 331 V HA 0.900 5.020 4.120 -0.000 0.000 0.300 331 V C 0.664 176.773 176.094 0.026 0.000 1.062 331 V CA 0.619 62.947 62.300 0.046 0.000 1.064 331 V CB 0.841 32.706 31.823 0.070 0.000 1.197 331 V HN 2.942 nan 8.190 nan 0.000 0.451 332 S N -0.234 115.487 115.700 0.034 0.000 4.024 332 S HA 0.015 4.485 4.470 -0.000 0.000 0.651 332 S C -0.981 173.585 174.600 -0.058 0.000 1.390 332 S CA 0.643 58.837 58.200 -0.010 0.000 1.539 332 S CB -1.181 62.002 63.200 -0.027 0.000 0.334 332 S HN 2.592 nan 8.310 nan 0.000 1.574 333 L N -1.671 119.468 121.223 -0.140 0.000 2.999 333 L HA 0.820 5.160 4.340 -0.000 0.000 0.274 333 L C 0.899 177.488 176.870 -0.468 0.000 1.044 333 L CA 0.026 54.709 54.840 -0.260 0.000 0.943 333 L CB 0.761 42.657 42.059 -0.270 0.000 1.522 333 L HN 2.261 nan 8.230 nan 0.000 0.400 334 G N -0.829 107.512 108.800 -0.765 0.000 2.153 334 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.252 334 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.252 334 G C 0.221 174.779 174.900 -0.570 0.000 0.994 334 G CA 0.238 44.501 45.100 -1.395 0.000 0.698 334 G HN 0.953 nan 8.290 nan 0.000 0.521 335 C N -0.367 118.773 119.300 -0.267 0.000 2.403 335 C HA 0.590 5.050 4.460 -0.000 0.000 0.361 335 C C 2.611 177.622 174.990 0.034 0.000 1.274 335 C CA 0.108 59.062 59.018 -0.106 0.000 2.433 335 C CB 0.834 28.525 27.740 -0.082 0.000 2.323 335 C HN 1.068 nan 8.230 nan 0.000 0.614 336 V N 1.049 120.940 119.914 -0.038 0.000 2.594 336 V HA 0.012 4.131 4.120 -0.000 0.000 0.253 336 V C 0.781 176.874 176.094 -0.001 0.000 1.069 336 V CA 1.761 64.038 62.300 -0.038 0.000 1.082 336 V CB -1.029 30.690 31.823 -0.173 0.000 0.680 336 V HN 0.921 nan 8.190 nan 0.000 0.469 337 D N 0.010 120.407 120.400 -0.004 0.000 2.217 337 D HA 0.206 4.846 4.640 -0.000 0.000 0.248 337 D C -0.418 175.894 176.300 0.020 0.000 1.008 337 D CA -0.402 53.602 54.000 0.006 0.000 0.914 337 D CB 1.619 42.417 40.800 -0.004 0.000 1.182 337 D HN 0.146 nan 8.370 nan 0.000 0.451 338 T N 1.424 115.993 114.554 0.025 0.000 2.851 338 T HA 0.359 4.709 4.350 -0.000 0.000 0.298 338 T C 0.284 174.989 174.700 0.009 0.000 0.977 338 T CA -0.322 61.796 62.100 0.030 0.000 1.126 338 T CB 0.302 69.194 68.868 0.039 0.000 0.916 338 T HN 0.194 nan 8.240 nan 0.000 0.529 339 L N 3.545 124.765 121.223 -0.006 0.000 2.319 339 L HA 0.754 5.094 4.340 -0.000 0.000 0.267 339 L C -0.377 176.485 176.870 -0.013 0.000 1.011 339 L CA -1.080 53.752 54.840 -0.013 0.000 0.818 339 L CB 1.885 43.925 42.059 -0.031 0.000 1.316 339 L HN 0.545 nan 8.230 nan 0.000 0.432 340 I N 1.233 121.802 120.570 -0.003 0.000 2.827 340 I HA 0.421 4.591 4.170 -0.000 0.000 0.298 340 I C -1.540 174.581 176.117 0.007 0.000 1.235 340 I CA -0.042 61.257 61.300 -0.001 0.000 1.021 340 I CB 2.577 40.594 38.000 0.028 0.000 1.259 340 I HN 0.882 nan 8.210 nan 0.000 0.427 341 E N 4.507 124.709 120.200 0.004 0.000 2.447 341 E HA 0.362 4.712 4.350 -0.000 0.000 0.279 341 E C -1.677 174.965 176.600 0.070 0.000 1.053 341 E CA -0.809 55.618 56.400 0.045 0.000 0.840 341 E CB 1.107 30.841 29.700 0.055 0.000 1.409 341 E HN 0.514 nan 8.360 nan 0.000 0.461 342 H N 1.102 120.172 119.070 0.000 0.000 2.725 342 H HA 0.284 4.839 4.556 -0.000 0.000 0.283 342 H C -2.067 173.283 175.328 0.037 0.000 1.110 342 H CA -2.271 53.784 56.048 0.012 0.000 1.289 342 H CB 1.427 31.225 29.762 0.061 0.000 1.400 342 H HN 0.303 nan 8.280 nan 0.000 0.493 343 P HA -0.165 nan 4.420 nan 0.000 0.216 343 P C 1.358 178.585 177.300 -0.121 0.000 1.153 343 P CA 1.899 64.947 63.100 -0.087 0.000 0.858 343 P CB 0.217 31.824 31.700 -0.154 0.000 0.789 344 A N -0.294 122.308 122.820 -0.363 0.000 1.978 344 A HA -0.164 4.155 4.320 -0.000 0.000 0.220 344 A C 2.099 179.653 177.584 -0.051 0.000 1.170 344 A CA 2.338 54.237 52.037 -0.230 0.000 0.636 344 A CB -1.221 17.591 19.000 -0.314 0.000 0.810 344 A HN 0.367 nan 8.150 nan 0.000 0.448 345 S N -3.060 112.685 115.700 0.075 0.000 2.603 345 S HA 0.499 4.969 4.470 -0.000 0.000 0.232 345 S C 0.982 175.652 174.600 0.117 0.000 1.016 345 S CA 0.216 58.511 58.200 0.158 0.000 0.976 345 S CB 0.060 63.432 63.200 0.287 0.000 0.921 345 S HN 0.436 nan 8.310 nan 0.000 0.516 346 M N 1.061 120.717 119.600 0.094 0.000 2.953 346 M HA 0.177 4.657 4.480 -0.000 0.000 0.166 346 M C 2.169 178.496 176.300 0.044 0.000 2.045 346 M CA 0.870 56.215 55.300 0.075 0.000 1.492 346 M CB -0.555 32.105 32.600 0.100 0.000 1.172 346 M HN 0.239 nan 8.290 nan 0.000 0.615 347 T N -1.657 112.944 114.554 0.078 0.000 2.881 347 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 347 T C 1.183 175.790 174.700 -0.155 0.000 1.068 347 T CA 1.261 63.385 62.100 0.041 0.000 1.131 347 T CB -0.488 68.496 68.868 0.193 0.000 0.871 347 T HN 0.398 nan 8.240 nan 0.000 0.479 348 H N -0.495 118.531 119.070 -0.073 0.000 2.674 348 H HA 0.599 5.155 4.556 0.000 0.000 0.274 348 H C 2.079 177.353 175.328 -0.090 0.000 1.121 348 H CA 0.206 56.193 56.048 -0.102 0.000 1.132 348 H CB 0.479 30.188 29.762 -0.088 0.000 1.606 348 H HN 0.489 nan 8.280 nan 0.000 0.558 349 A N 0.961 123.779 122.820 -0.004 0.000 2.067 349 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 349 A C 2.322 179.878 177.584 -0.048 0.000 1.158 349 A CA 1.258 53.285 52.037 -0.017 0.000 0.661 349 A CB -0.190 18.807 19.000 -0.004 0.000 0.801 349 A HN 0.355 nan 8.150 nan 0.000 0.452 350 A N -0.713 122.056 122.820 -0.086 0.000 2.218 350 A HA 0.405 4.725 4.320 -0.000 0.000 0.209 350 A C 0.743 178.263 177.584 -0.106 0.000 1.168 350 A CA 0.075 52.050 52.037 -0.103 0.000 0.804 350 A CB -0.262 18.660 19.000 -0.130 0.000 0.834 350 A HN 0.206 nan 8.150 nan 0.000 0.482 351 V N 2.856 122.715 119.914 -0.092 0.000 2.446 351 V HA 0.118 4.238 4.120 -0.000 0.000 0.276 351 V C -2.152 173.914 176.094 -0.046 0.000 1.030 351 V CA -1.258 61.002 62.300 -0.068 0.000 1.033 351 V CB 0.372 32.190 31.823 -0.009 0.000 0.993 351 V HN 0.274 nan 8.190 nan 0.000 0.477 352 P HA -0.005 nan 4.420 nan 0.000 0.263 352 P C 0.857 178.140 177.300 -0.029 0.000 1.175 352 P CA 0.100 63.174 63.100 -0.043 0.000 0.761 352 P CB 0.543 32.218 31.700 -0.042 0.000 0.794 353 E N 2.723 122.905 120.200 -0.029 0.000 2.130 353 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 353 E C 1.471 178.059 176.600 -0.019 0.000 0.998 353 E CA 1.928 58.313 56.400 -0.025 0.000 0.806 353 E CB -0.750 28.934 29.700 -0.027 0.000 0.738 353 E HN 0.711 nan 8.360 nan 0.000 0.459 354 N N 0.175 118.865 118.700 -0.017 0.000 2.244 354 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 354 N C 1.906 177.412 175.510 -0.006 0.000 1.016 354 N CA 1.035 54.078 53.050 -0.012 0.000 0.866 354 N CB -0.291 38.189 38.487 -0.011 0.000 0.980 354 N HN 0.111 nan 8.380 nan 0.000 0.430 355 I N -0.063 120.504 120.570 -0.005 0.000 2.333 355 I HA -0.077 4.093 4.170 -0.000 0.000 0.246 355 I C 2.609 178.729 176.117 0.006 0.000 1.106 355 I CA 0.723 62.025 61.300 0.004 0.000 1.411 355 I CB -0.187 37.817 38.000 0.006 0.000 1.082 355 I HN 0.247 nan 8.210 nan 0.000 0.420 356 M N 0.924 120.524 119.600 -0.000 0.000 2.279 356 M HA -0.176 4.304 4.480 -0.000 0.000 0.264 356 M C 2.438 178.728 176.300 -0.016 0.000 1.062 356 M CA 1.599 56.896 55.300 -0.005 0.000 1.099 356 M CB -0.172 32.423 32.600 -0.009 0.000 1.394 356 M HN 0.266 nan 8.290 nan 0.000 0.426 357 R N -1.038 119.454 120.500 -0.013 0.000 2.140 357 R HA -0.054 4.285 4.340 -0.000 0.000 0.213 357 R C 1.892 178.187 176.300 -0.007 0.000 1.059 357 R CA 0.864 56.957 56.100 -0.013 0.000 1.000 357 R CB -0.463 29.830 30.300 -0.012 0.000 0.910 357 R HN 0.066 nan 8.270 nan 0.000 0.455 358 K N 1.573 121.972 120.400 -0.003 0.000 2.148 358 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 358 K C 1.994 178.597 176.600 0.004 0.000 1.050 358 K CA 1.451 57.740 56.287 0.003 0.000 0.942 358 K CB 0.107 32.612 32.500 0.008 0.000 0.724 358 K HN 0.328 nan 8.250 nan 0.000 0.446 359 Q N -1.185 118.614 119.800 -0.001 0.000 2.297 359 Q HA 0.055 4.395 4.340 -0.000 0.000 0.204 359 Q C 0.677 176.665 176.000 -0.020 0.000 0.962 359 Q CA 0.758 56.555 55.803 -0.010 0.000 0.879 359 Q CB 0.258 28.983 28.738 -0.022 0.000 0.947 359 Q HN 0.519 nan 8.270 nan 0.000 0.462 360 G N 1.570 110.359 108.800 -0.018 0.000 2.198 360 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 360 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 360 G C -0.097 174.783 174.900 -0.034 0.000 1.042 360 G CA -0.100 44.990 45.100 -0.016 0.000 0.791 360 G HN 0.289 nan 8.290 nan 0.000 0.502 361 I N 2.094 122.629 120.570 -0.060 0.000 2.312 361 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 361 I C 1.008 177.081 176.117 -0.073 0.000 1.031 361 I CA 0.231 61.476 61.300 -0.093 0.000 1.293 361 I CB 1.156 39.071 38.000 -0.141 0.000 1.403 361 I HN 0.323 nan 8.210 nan 0.000 0.484 362 T N 2.828 117.342 114.554 -0.066 0.000 2.930 362 T HA 0.472 4.822 4.350 -0.000 0.000 0.290 362 T C -2.278 172.400 174.700 -0.036 0.000 1.052 362 T CA -2.068 60.010 62.100 -0.037 0.000 1.017 362 T CB 1.959 70.826 68.868 -0.002 0.000 1.137 362 T HN 0.169 nan 8.240 nan 0.000 0.511 363 P HA 0.129 nan 4.420 nan 0.000 0.237 363 P C 0.589 178.115 177.300 0.378 0.000 1.178 363 P CA 0.482 63.692 63.100 0.185 0.000 0.766 363 P CB 0.000 31.758 31.700 0.096 0.000 0.876 364 E N -0.832 119.481 120.200 0.187 0.000 2.481 364 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 364 E C 0.409 177.063 176.600 0.090 0.000 1.047 364 E CA 0.232 56.733 56.400 0.168 0.000 0.867 364 E CB -0.351 29.416 29.700 0.112 0.000 0.858 364 E HN 0.293 nan 8.360 nan 0.000 0.513 365 L N 0.878 122.109 121.223 0.013 0.000 2.312 365 L HA 0.373 4.713 4.340 -0.000 0.000 0.281 365 L C -0.418 176.344 176.870 -0.179 0.000 1.070 365 L CA -0.847 53.931 54.840 -0.102 0.000 0.805 365 L CB 1.260 43.251 42.059 -0.115 0.000 1.174 365 L HN -0.187 nan 8.230 nan 0.000 0.434 366 V N 3.607 123.269 119.914 -0.419 0.000 2.540 366 V HA 0.458 4.578 4.120 -0.000 0.000 0.302 366 V C -0.072 175.642 176.094 -0.635 0.000 1.035 366 V CA -0.722 61.258 62.300 -0.534 0.000 0.873 366 V CB 2.077 33.424 31.823 -0.793 0.000 0.992 366 V HN 0.698 nan 8.190 nan 0.000 0.428 367 R N 3.802 124.111 120.500 -0.319 0.000 2.346 367 R HA 0.708 5.048 4.340 -0.000 0.000 0.311 367 R C -1.288 174.898 176.300 -0.190 0.000 0.983 367 R CA -0.514 55.453 56.100 -0.221 0.000 0.880 367 R CB 1.493 31.755 30.300 -0.064 0.000 1.100 367 R HN 0.787 nan 8.270 nan 0.000 0.453 368 I N 1.883 122.298 120.570 -0.258 0.000 2.569 368 I HA 0.249 4.419 4.170 -0.000 0.000 0.296 368 I C -1.018 174.955 176.117 -0.240 0.000 1.028 368 I CA -0.367 60.812 61.300 -0.201 0.000 1.082 368 I CB 2.237 40.161 38.000 -0.127 0.000 1.264 368 I HN 0.547 nan 8.210 nan 0.000 0.429 369 S N 6.646 122.275 115.700 -0.120 0.000 2.577 369 S HA 0.428 4.898 4.470 -0.000 0.000 0.294 369 S C -0.768 173.838 174.600 0.009 0.000 1.161 369 S CA -0.546 57.598 58.200 -0.095 0.000 1.143 369 S CB 0.364 63.479 63.200 -0.142 0.000 0.991 369 S HN 0.396 nan 8.310 nan 0.000 0.475 370 V N 5.341 125.322 119.914 0.112 0.000 2.508 370 V HA 0.432 4.552 4.120 -0.000 0.000 0.281 370 V C 1.475 177.746 176.094 0.295 0.000 1.041 370 V CA 0.218 62.633 62.300 0.192 0.000 1.016 370 V CB 0.683 32.672 31.823 0.277 0.000 0.984 370 V HN 0.870 nan 8.190 nan 0.000 0.478 371 G N 3.741 112.664 108.800 0.206 0.000 2.531 371 G HA2 0.446 4.406 3.960 -0.000 0.000 0.253 371 G HA3 0.446 4.406 3.960 -0.000 0.000 0.253 371 G C 0.619 175.536 174.900 0.029 0.000 1.439 371 G CA -0.259 44.965 45.100 0.206 0.000 1.056 371 G HN 0.905 nan 8.290 nan 0.000 0.555 372 I N -2.061 118.445 120.570 -0.108 0.000 3.904 372 I HA 0.388 4.558 4.170 -0.000 0.000 0.333 372 I C -0.111 175.966 176.117 -0.067 0.000 1.361 372 I CA -0.311 60.894 61.300 -0.158 0.000 1.116 372 I CB -0.064 37.784 38.000 -0.254 0.000 1.028 372 I HN 0.123 nan 8.210 nan 0.000 0.398 373 E N 2.408 122.590 120.200 -0.031 0.000 2.461 373 E HA -0.081 4.269 4.350 -0.000 0.000 0.263 373 E C 0.043 176.633 176.600 -0.016 0.000 1.143 373 E CA 0.178 56.567 56.400 -0.018 0.000 0.994 373 E CB 0.158 29.854 29.700 -0.007 0.000 0.973 373 E HN 0.416 nan 8.360 nan 0.000 0.457 374 N N 0.440 119.130 118.700 -0.016 0.000 2.411 374 N HA -0.103 4.637 4.740 -0.000 0.000 0.261 374 N C 0.696 176.195 175.510 -0.019 0.000 1.248 374 N CA 0.038 53.078 53.050 -0.016 0.000 0.885 374 N CB 0.679 39.156 38.487 -0.017 0.000 1.062 374 N HN 0.341 nan 8.380 nan 0.000 0.471 375 V N 3.318 123.223 119.914 -0.016 0.000 2.407 375 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 375 V C 1.103 177.165 176.094 -0.054 0.000 1.055 375 V CA 1.980 64.269 62.300 -0.019 0.000 1.049 375 V CB -0.484 31.336 31.823 -0.005 0.000 0.662 375 V HN 0.783 nan 8.190 nan 0.000 0.455 376 D N -0.016 120.351 120.400 -0.055 0.000 2.144 376 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 376 D C 1.854 178.102 176.300 -0.087 0.000 0.984 376 D CA 1.540 55.492 54.000 -0.080 0.000 0.834 376 D CB -0.316 40.451 40.800 -0.055 0.000 0.955 376 D HN 0.510 nan 8.370 nan 0.000 0.465 377 D N 0.365 120.730 120.400 -0.058 0.000 2.144 377 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 377 D C 2.318 178.582 176.300 -0.060 0.000 0.984 377 D CA 0.396 54.366 54.000 -0.050 0.000 0.834 377 D CB -0.162 40.620 40.800 -0.030 0.000 0.955 377 D HN 0.293 nan 8.370 nan 0.000 0.465 378 I N 0.553 121.088 120.570 -0.058 0.000 2.202 378 I HA -0.196 3.973 4.170 -0.000 0.000 0.242 378 I C 2.409 178.457 176.117 -0.115 0.000 1.091 378 I CA 0.701 61.970 61.300 -0.051 0.000 1.368 378 I CB -0.108 37.884 38.000 -0.013 0.000 1.058 378 I HN -0.083 nan 8.210 nan 0.000 0.410 379 I N 0.780 121.230 120.570 -0.200 0.000 2.286 379 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 379 I C 2.711 178.573 176.117 -0.425 0.000 1.115 379 I CA 1.315 62.342 61.300 -0.455 0.000 1.392 379 I CB -0.390 37.253 38.000 -0.595 0.000 1.065 379 I HN 0.184 nan 8.210 nan 0.000 0.418 380 A N 0.012 122.689 122.820 -0.238 0.000 1.969 380 A HA -0.260 4.059 4.320 -0.000 0.000 0.218 380 A C 1.959 179.492 177.584 -0.084 0.000 1.169 380 A CA 2.069 54.017 52.037 -0.148 0.000 0.635 380 A CB -0.536 18.411 19.000 -0.088 0.000 0.810 380 A HN 0.428 nan 8.150 nan 0.000 0.445 381 D N -0.128 120.230 120.400 -0.070 0.000 2.123 381 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 381 D C 1.837 178.135 176.300 -0.003 0.000 0.976 381 D CA 1.077 55.065 54.000 -0.021 0.000 0.831 381 D CB -0.180 40.613 40.800 -0.012 0.000 0.974 381 D HN 0.402 nan 8.370 nan 0.000 0.469 382 L N 0.102 121.312 121.223 -0.022 0.000 2.056 382 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 382 L C 2.595 179.508 176.870 0.071 0.000 1.078 382 L CA 1.130 55.992 54.840 0.037 0.000 0.749 382 L CB -0.429 41.677 42.059 0.078 0.000 0.901 382 L HN 0.036 nan 8.230 nan 0.000 0.433 383 K N 0.348 120.780 120.400 0.053 0.000 2.057 383 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 383 K C 2.208 178.876 176.600 0.113 0.000 1.049 383 K CA 1.852 58.246 56.287 0.178 0.000 0.931 383 K CB 0.035 32.606 32.500 0.118 0.000 0.714 383 K HN 0.366 nan 8.250 nan 0.000 0.440 384 Q N 0.064 119.900 119.800 0.060 0.000 2.124 384 Q HA -0.071 4.268 4.340 -0.000 0.000 0.202 384 Q C 1.828 177.864 176.000 0.059 0.000 0.977 384 Q CA 1.713 57.552 55.803 0.059 0.000 0.850 384 Q CB -0.556 28.207 28.738 0.042 0.000 0.901 384 Q HN 0.286 nan 8.270 nan 0.000 0.429 385 A N 1.038 123.893 122.820 0.058 0.000 1.898 385 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 385 A C 2.171 179.773 177.584 0.030 0.000 1.181 385 A CA 1.220 53.291 52.037 0.058 0.000 0.620 385 A CB -0.714 18.340 19.000 0.090 0.000 0.819 385 A HN 0.398 nan 8.150 nan 0.000 0.442 386 L N -0.880 120.355 121.223 0.020 0.000 2.275 386 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 386 L C 1.737 178.644 176.870 0.061 0.000 1.119 386 L CA 1.083 55.914 54.840 -0.014 0.000 0.790 386 L CB -0.263 41.660 42.059 -0.228 0.000 0.919 386 L HN 0.429 nan 8.230 nan 0.000 0.443 387 E N -0.314 119.937 120.200 0.086 0.000 2.465 387 E HA 0.170 4.519 4.350 -0.000 0.000 0.195 387 E C 0.201 176.844 176.600 0.072 0.000 1.028 387 E CA -0.328 56.133 56.400 0.102 0.000 0.899 387 E CB 0.416 30.195 29.700 0.132 0.000 1.032 387 E HN 0.344 nan 8.360 nan 0.000 0.468 388 L N 1.873 123.119 121.223 0.038 0.000 2.483 388 L HA -0.032 4.308 4.340 -0.000 0.000 0.276 388 L C 1.032 177.948 176.870 0.076 0.000 1.213 388 L CA -0.110 54.752 54.840 0.037 0.000 0.843 388 L CB 0.284 42.303 42.059 -0.068 0.000 1.107 388 L HN 0.370 nan 8.230 nan 0.000 0.487 389 W N 0.000 121.270 121.300 -0.050 0.000 2.388 389 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 389 W CA 0.000 57.321 57.345 -0.040 0.000 1.226 389 W CB 0.000 29.439 29.460 -0.036 0.000 1.126 389 W HN 0.000 nan 8.180 nan 0.000 0.535