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 2uwh_1_D DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFVRD FFGDGLFTSW THEKNWKKAH DATA SEQUENCE NILLPSFSQQ AMKGYHAMMV DIAVQLVQKW ERLNADEHIE VPEDMTRLTL DATA SEQUENCE DTIGLCGFNY RFNSFYRDQP HPFITSMVRA LDEAMNKLQR ANPDDPAYDE DATA SEQUENCE NKRQFQEDIK VMNDLVDKII ADRKASGEQS DDLLTHMLNG KDPETGEPLD DATA SEQUENCE DENIRYQIIT FLIAGHETTS GLLSFALYFL VKNPHVLQKA AEEAARVLVD DATA SEQUENCE PVPSYKQVKQ LKYVGMVLNE ALRLWPTAPA FSLYAKEDTV LGGEYPLEKG DATA SEQUENCE DELMVLIPQL HRDKTIWGDD VEEFRPERFE NPSAIPQHAF KPFGNGQRAC DATA SEQUENCE IGQQFALHEA TLVLGMMLKH FDFEDHTNYE LDIKETLTLK PEGFVVKAKS DATA SEQUENCE KKIPLGGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.657 174.700 -0.072 0.000 1.109 1 T CA 0.000 62.071 62.100 -0.049 0.000 1.349 1 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 2 I N -2.179 118.323 120.570 -0.112 0.000 3.176 2 I HA 0.383 4.555 4.170 0.003 0.000 0.264 2 I C 0.230 176.275 176.117 -0.121 0.000 1.010 2 I CA -0.705 60.537 61.300 -0.097 0.000 1.576 2 I CB -0.438 37.509 38.000 -0.089 0.000 2.061 2 I HN 0.399 nan 8.210 nan 0.000 0.334 3 K N 2.595 122.867 120.400 -0.213 0.000 2.230 3 K HA 0.407 4.729 4.320 0.003 0.000 0.253 3 K C -0.443 176.043 176.600 -0.191 0.000 1.008 3 K CA 0.568 56.719 56.287 -0.228 0.000 0.910 3 K CB 0.418 32.693 32.500 -0.374 0.000 0.994 3 K HN 0.252 nan 8.250 nan 0.000 0.495 4 E N 1.662 121.847 120.200 -0.025 0.000 2.308 4 E HA 0.156 4.508 4.350 0.003 0.000 0.275 4 E C -0.515 176.236 176.600 0.251 0.000 0.890 4 E CA -0.703 55.772 56.400 0.125 0.000 0.754 4 E CB 1.448 31.194 29.700 0.077 0.000 1.207 4 E HN 0.581 nan 8.360 nan 0.000 0.426 5 M N 2.324 122.119 119.600 0.325 0.000 2.301 5 M HA 0.038 4.520 4.480 0.003 0.000 0.404 5 M C -1.891 174.507 176.300 0.164 0.000 1.497 5 M CA -0.258 55.176 55.300 0.223 0.000 0.867 5 M CB -0.910 31.773 32.600 0.138 0.000 2.037 5 M HN 0.014 nan 8.290 nan 0.000 0.496 6 P HA 0.351 nan 4.420 nan 0.000 0.297 6 P C -1.418 175.979 177.300 0.161 0.000 1.303 6 P CA -0.328 62.855 63.100 0.137 0.000 0.753 6 P CB 0.868 32.646 31.700 0.130 0.000 1.281 7 Q N -1.051 118.825 119.800 0.126 0.000 2.574 7 Q HA 0.345 4.687 4.340 0.003 0.000 0.265 7 Q C -2.847 173.182 176.000 0.049 0.000 0.975 7 Q CA -1.229 54.653 55.803 0.133 0.000 0.923 7 Q CB 1.445 30.247 28.738 0.107 0.000 1.518 7 Q HN 0.187 nan 8.270 nan 0.000 0.401 8 P HA 0.212 nan 4.420 nan 0.000 0.297 8 P C -1.232 176.082 177.300 0.024 0.000 1.303 8 P CA -0.580 62.514 63.100 -0.010 0.000 0.753 8 P CB 0.405 32.090 31.700 -0.025 0.000 1.281 9 K N 0.228 120.661 120.400 0.054 0.000 2.402 9 K HA 0.124 4.446 4.320 0.003 0.000 0.279 9 K C 0.063 176.753 176.600 0.150 0.000 1.082 9 K CA 0.418 56.740 56.287 0.057 0.000 1.080 9 K CB -1.103 31.459 32.500 0.102 0.000 0.899 9 K HN 0.390 nan 8.250 nan 0.000 0.469 10 T N 3.495 118.061 114.554 0.020 0.000 2.909 10 T HA 0.395 4.747 4.350 0.003 0.000 0.289 10 T C -0.506 174.194 174.700 0.002 0.000 1.005 10 T CA -0.505 61.643 62.100 0.081 0.000 1.084 10 T CB 0.185 69.056 68.868 0.005 0.000 0.975 10 T HN 0.354 nan 8.240 nan 0.000 0.509 11 F N 4.102 124.024 119.950 -0.047 0.000 2.627 11 F HA 0.477 5.005 4.527 0.002 0.000 0.329 11 F C 1.439 177.225 175.800 -0.024 0.000 1.378 11 F CA -0.288 57.694 58.000 -0.029 0.000 1.134 11 F CB 0.109 39.095 39.000 -0.024 0.000 1.229 11 F HN 1.031 nan 8.300 nan 0.000 0.537 12 G N 0.824 109.669 108.800 0.074 0.000 2.646 12 G HA2 -0.438 3.524 3.960 0.003 0.000 0.324 12 G HA3 -0.438 3.524 3.960 0.003 0.000 0.324 12 G C 1.359 176.292 174.900 0.054 0.000 1.195 12 G CA 0.961 46.089 45.100 0.047 0.000 0.976 12 G HN 0.409 nan 8.290 nan 0.000 0.546 13 E N 0.146 120.378 120.200 0.054 0.000 2.072 13 E HA 0.124 4.476 4.350 0.003 0.000 0.190 13 E C 2.631 179.256 176.600 0.040 0.000 0.982 13 E CA 0.833 57.258 56.400 0.040 0.000 0.803 13 E CB -0.179 29.542 29.700 0.035 0.000 0.755 13 E HN 0.498 nan 8.360 nan 0.000 0.453 14 L N 0.890 122.147 121.223 0.056 0.000 2.622 14 L HA -0.060 4.282 4.340 0.003 0.000 0.233 14 L C 0.907 177.785 176.870 0.013 0.000 1.156 14 L CA 0.050 54.908 54.840 0.030 0.000 0.866 14 L CB -0.553 41.514 42.059 0.015 0.000 0.980 14 L HN 0.055 nan 8.230 nan 0.000 0.448 15 K N 0.384 120.810 120.400 0.043 0.000 2.004 15 K HA -0.345 3.977 4.320 0.003 0.000 0.116 15 K C 0.812 177.416 176.600 0.007 0.000 1.340 15 K CA 2.219 58.513 56.287 0.012 0.000 0.509 15 K CB -1.117 31.347 32.500 -0.060 0.000 0.538 15 K HN 0.270 nan 8.250 nan 0.000 0.955 16 N N 1.338 119.916 118.700 -0.203 0.000 2.521 16 N HA -0.015 4.727 4.740 0.003 0.000 0.188 16 N C 1.521 176.855 175.510 -0.292 0.000 1.146 16 N CA 0.398 53.246 53.050 -0.338 0.000 0.893 16 N CB -0.032 37.906 38.487 -0.916 0.000 0.975 16 N HN 0.270 nan 8.380 nan 0.000 0.451 17 L N 2.032 123.140 121.223 -0.191 0.000 2.021 17 L HA -0.130 4.211 4.340 0.003 0.000 0.215 17 L C -0.882 175.933 176.870 -0.091 0.000 1.074 17 L CA 1.983 56.800 54.840 -0.039 0.000 0.760 17 L CB -0.908 41.138 42.059 -0.022 0.000 0.889 17 L HN 0.182 nan 8.230 nan 0.000 0.433 18 P HA -0.097 nan 4.420 nan 0.000 0.241 18 P C 2.110 179.158 177.300 -0.419 0.000 1.191 18 P CA 0.937 63.778 63.100 -0.431 0.000 0.771 18 P CB 0.075 31.338 31.700 -0.729 0.000 0.929 19 L N -1.079 119.948 121.223 -0.326 0.000 1.994 19 L HA -0.096 4.246 4.340 0.003 0.000 0.208 19 L C 1.719 178.593 176.870 0.007 0.000 1.071 19 L CA 1.102 55.898 54.840 -0.073 0.000 0.745 19 L CB -0.573 41.544 42.059 0.096 0.000 0.892 19 L HN 0.014 nan 8.230 nan 0.000 0.431 20 L N -0.325 120.954 121.223 0.094 0.000 2.505 20 L HA 0.081 4.423 4.340 0.003 0.000 0.226 20 L C 0.129 177.001 176.870 0.004 0.000 1.211 20 L CA 0.170 55.050 54.840 0.066 0.000 0.828 20 L CB -0.348 41.780 42.059 0.115 0.000 1.331 20 L HN 0.303 nan 8.230 nan 0.000 0.513 21 N N -0.543 118.146 118.700 -0.017 0.000 2.438 21 N HA -0.155 4.587 4.740 0.003 0.000 0.295 21 N C -0.460 175.030 175.510 -0.035 0.000 1.416 21 N CA 0.784 53.815 53.050 -0.032 0.000 0.646 21 N CB -0.304 38.164 38.487 -0.032 0.000 0.955 21 N HN 0.706 nan 8.380 nan 0.000 0.502 22 T N 0.303 114.834 114.554 -0.038 0.000 2.990 22 T HA 0.241 4.593 4.350 0.003 0.000 0.296 22 T C 0.980 175.654 174.700 -0.042 0.000 1.189 22 T CA -0.049 62.028 62.100 -0.037 0.000 0.938 22 T CB 0.208 69.053 68.868 -0.038 0.000 1.994 22 T HN 0.534 nan 8.240 nan 0.000 0.584 23 D N -0.208 120.166 120.400 -0.044 0.000 2.328 23 D HA 0.073 4.715 4.640 0.003 0.000 0.226 23 D C 0.143 176.411 176.300 -0.052 0.000 1.066 23 D CA 0.186 54.157 54.000 -0.048 0.000 0.861 23 D CB -0.173 40.599 40.800 -0.047 0.000 0.912 23 D HN 0.354 nan 8.370 nan 0.000 0.521 24 K N 0.734 121.103 120.400 -0.052 0.000 3.253 24 K HA 0.166 4.488 4.320 0.003 0.000 0.174 24 K C -2.133 174.435 176.600 -0.053 0.000 1.071 24 K CA -1.198 55.056 56.287 -0.054 0.000 0.836 24 K CB 1.923 34.389 32.500 -0.057 0.000 0.922 24 K HN -0.050 nan 8.250 nan 0.000 0.565 25 P HA -0.106 nan 4.420 nan 0.000 0.219 25 P C 1.346 178.583 177.300 -0.104 0.000 1.150 25 P CA 0.740 63.790 63.100 -0.084 0.000 0.814 25 P CB 0.319 31.968 31.700 -0.086 0.000 0.787 26 V N 0.343 120.215 119.914 -0.069 0.000 2.427 26 V HA -0.198 3.923 4.120 0.003 0.000 0.248 26 V C 2.809 178.895 176.094 -0.014 0.000 1.051 26 V CA 1.755 64.023 62.300 -0.054 0.000 1.048 26 V CB -1.326 30.501 31.823 0.006 0.000 0.666 26 V HN 0.090 nan 8.190 nan 0.000 0.456 27 Q N -0.375 119.431 119.800 0.011 0.000 2.167 27 Q HA -0.108 4.234 4.340 0.003 0.000 0.202 27 Q C 2.348 178.351 176.000 0.006 0.000 0.970 27 Q CA 1.679 57.512 55.803 0.051 0.000 0.855 27 Q CB -0.342 28.410 28.738 0.024 0.000 0.911 27 Q HN 0.693 nan 8.270 nan 0.000 0.438 28 A N 0.409 123.205 122.820 -0.040 0.000 1.872 28 A HA -0.136 4.185 4.320 0.003 0.000 0.214 28 A C 1.995 179.520 177.584 -0.099 0.000 1.187 28 A CA 0.898 52.898 52.037 -0.062 0.000 0.614 28 A CB -0.687 18.271 19.000 -0.069 0.000 0.826 28 A HN 0.311 nan 8.150 nan 0.000 0.442 29 L N -1.195 119.936 121.223 -0.154 0.000 2.013 29 L HA -0.302 4.040 4.340 0.003 0.000 0.212 29 L C 2.893 179.696 176.870 -0.111 0.000 1.073 29 L CA 1.948 56.660 54.840 -0.214 0.000 0.753 29 L CB -0.537 41.286 42.059 -0.394 0.000 0.890 29 L HN 0.442 nan 8.230 nan 0.000 0.432 30 M N -0.448 119.113 119.600 -0.065 0.000 2.110 30 M HA -0.320 4.161 4.480 0.003 0.000 0.257 30 M C 2.313 178.597 176.300 -0.026 0.000 1.071 30 M CA 2.039 57.326 55.300 -0.021 0.000 1.096 30 M CB -0.360 32.251 32.600 0.018 0.000 1.300 30 M HN 0.077 nan 8.290 nan 0.000 0.411 31 K N 0.108 120.490 120.400 -0.031 0.000 2.089 31 K HA -0.200 4.121 4.320 0.003 0.000 0.210 31 K C 1.693 178.247 176.600 -0.075 0.000 1.048 31 K CA 1.658 57.922 56.287 -0.038 0.000 0.926 31 K CB -0.496 31.984 32.500 -0.034 0.000 0.714 31 K HN 0.358 nan 8.250 nan 0.000 0.448 32 I N 0.826 121.315 120.570 -0.136 0.000 2.113 32 I HA -0.303 3.869 4.170 0.003 0.000 0.238 32 I C 2.553 178.539 176.117 -0.218 0.000 1.070 32 I CA 1.334 62.474 61.300 -0.267 0.000 1.332 32 I CB -0.459 37.225 38.000 -0.525 0.000 1.044 32 I HN 0.165 nan 8.210 nan 0.000 0.402 33 A N 1.318 124.103 122.820 -0.059 0.000 1.908 33 A HA -0.279 4.042 4.320 0.003 0.000 0.218 33 A C 1.734 179.344 177.584 0.043 0.000 1.181 33 A CA 2.340 54.444 52.037 0.112 0.000 0.627 33 A CB -0.952 18.167 19.000 0.200 0.000 0.818 33 A HN 0.646 nan 8.150 nan 0.000 0.445 34 D N -0.296 120.110 120.400 0.009 0.000 2.338 34 D HA -0.062 4.580 4.640 0.003 0.000 0.239 34 D C 0.831 177.127 176.300 -0.007 0.000 1.095 34 D CA 0.859 54.862 54.000 0.006 0.000 0.888 34 D CB -0.372 40.430 40.800 0.004 0.000 0.899 34 D HN 0.784 nan 8.370 nan 0.000 0.525 35 E N -0.455 119.728 120.200 -0.029 0.000 2.812 35 E HA 0.222 4.574 4.350 0.003 0.000 0.211 35 E C 0.739 177.315 176.600 -0.039 0.000 0.986 35 E CA -0.326 56.053 56.400 -0.034 0.000 1.119 35 E CB 0.020 29.693 29.700 -0.045 0.000 1.046 35 E HN 0.302 nan 8.360 nan 0.000 0.474 36 L N -0.634 120.578 121.223 -0.017 0.000 4.117 36 L HA 0.321 4.662 4.340 0.003 0.000 0.403 36 L C 0.618 177.539 176.870 0.086 0.000 1.051 36 L CA 0.555 55.404 54.840 0.015 0.000 1.521 36 L CB 1.080 43.105 42.059 -0.055 0.000 1.894 36 L HN 0.376 nan 8.230 nan 0.000 0.632 37 G N 1.208 110.063 108.800 0.092 0.000 2.548 37 G HA2 -0.266 3.696 3.960 0.003 0.000 0.208 37 G HA3 -0.266 3.696 3.960 0.003 0.000 0.208 37 G C 0.361 175.324 174.900 0.105 0.000 1.308 37 G CA 0.086 45.242 45.100 0.093 0.000 0.924 37 G HN 0.411 nan 8.290 nan 0.000 0.540 38 E N -0.645 119.596 120.200 0.069 0.000 2.267 38 E HA 0.069 4.421 4.350 0.003 0.000 0.197 38 E C 1.280 177.858 176.600 -0.038 0.000 0.998 38 E CA 1.520 57.936 56.400 0.026 0.000 0.830 38 E CB 0.673 30.392 29.700 0.031 0.000 0.751 38 E HN 0.958 nan 8.360 nan 0.000 0.491 39 I N -0.158 120.391 120.570 -0.036 0.000 2.743 39 I HA 0.382 4.554 4.170 0.003 0.000 0.292 39 I C -1.751 174.372 176.117 0.010 0.000 1.343 39 I CA -1.255 59.949 61.300 -0.160 0.000 1.038 39 I CB 1.490 39.218 38.000 -0.453 0.000 1.311 39 I HN 0.077 nan 8.210 nan 0.000 0.426 40 F N 5.353 125.279 119.950 -0.040 0.000 2.643 40 F HA 0.602 5.131 4.527 0.003 0.000 0.314 40 F C -1.543 174.299 175.800 0.070 0.000 1.096 40 F CA -0.992 57.022 58.000 0.024 0.000 0.953 40 F CB 1.304 40.348 39.000 0.074 0.000 1.345 40 F HN 0.295 nan 8.300 nan 0.000 0.468 41 K N 2.132 122.715 120.400 0.305 0.000 2.183 41 K HA 0.481 4.803 4.320 0.003 0.000 0.274 41 K C -2.215 174.658 176.600 0.454 0.000 1.009 41 K CA -0.503 55.915 56.287 0.218 0.000 0.888 41 K CB 1.188 33.763 32.500 0.125 0.000 1.078 41 K HN 0.758 nan 8.250 nan 0.000 0.459 42 F N 3.188 123.290 119.950 0.253 0.000 2.493 42 F HA 0.334 4.863 4.527 0.003 0.000 0.329 42 F C -0.789 175.111 175.800 0.167 0.000 1.126 42 F CA -0.456 57.734 58.000 0.317 0.000 0.937 42 F CB 1.578 40.897 39.000 0.530 0.000 1.146 42 F HN 0.528 nan 8.300 nan 0.000 0.442 43 E N 4.356 124.336 120.200 -0.367 0.000 2.222 43 E HA 0.731 5.083 4.350 0.003 0.000 0.267 43 E C -1.242 175.200 176.600 -0.263 0.000 0.884 43 E CA -1.088 55.200 56.400 -0.187 0.000 0.764 43 E CB 2.109 31.740 29.700 -0.115 0.000 1.169 43 E HN 0.696 nan 8.360 nan 0.000 0.413 44 A N 3.236 126.038 122.820 -0.031 0.000 2.435 44 A HA 0.726 5.048 4.320 0.003 0.000 0.296 44 A C -2.632 174.964 177.584 0.021 0.000 1.147 44 A CA -1.827 50.218 52.037 0.014 0.000 0.775 44 A CB 0.909 19.985 19.000 0.126 0.000 1.340 44 A HN 0.338 nan 8.150 nan 0.000 0.427 45 P HA 0.304 nan 4.420 nan 0.000 0.265 45 P C 0.802 178.122 177.300 0.034 0.000 1.222 45 P CA 1.967 65.084 63.100 0.028 0.000 0.767 45 P CB 0.464 32.184 31.700 0.033 0.000 0.801 46 G N 2.682 111.498 108.800 0.026 0.000 2.162 46 G HA2 -0.242 3.720 3.960 0.003 0.000 0.260 46 G HA3 -0.242 3.720 3.960 0.003 0.000 0.260 46 G C -0.020 174.892 174.900 0.021 0.000 0.976 46 G CA 0.050 45.164 45.100 0.023 0.000 0.655 46 G HN 0.796 nan 8.290 nan 0.000 0.533 47 R N -1.999 118.517 120.500 0.027 0.000 2.604 47 R HA 0.773 5.115 4.340 0.003 0.000 0.270 47 R C -1.819 174.506 176.300 0.041 0.000 1.052 47 R CA -0.710 55.407 56.100 0.029 0.000 0.902 47 R CB 2.277 32.594 30.300 0.028 0.000 1.233 47 R HN 0.916 nan 8.270 nan 0.000 0.455 48 V N 1.299 121.233 119.914 0.033 0.000 2.655 48 V HA 0.555 4.677 4.120 0.003 0.000 0.301 48 V C -1.538 174.560 176.094 0.006 0.000 1.082 48 V CA -0.028 62.294 62.300 0.038 0.000 0.899 48 V CB 2.148 33.986 31.823 0.024 0.000 1.014 48 V HN 0.989 nan 8.190 nan 0.000 0.429 49 T N 6.210 120.762 114.554 -0.003 0.000 2.916 49 T HA 0.703 5.054 4.350 0.003 0.000 0.292 49 T C -0.801 173.770 174.700 -0.216 0.000 1.055 49 T CA -0.661 61.348 62.100 -0.152 0.000 1.009 49 T CB 1.504 70.204 68.868 -0.280 0.000 1.118 49 T HN 0.806 nan 8.240 nan 0.000 0.497 50 R N 1.962 122.254 120.500 -0.346 0.000 2.393 50 R HA 0.396 4.738 4.340 0.003 0.000 0.315 50 R C -1.303 174.629 176.300 -0.612 0.000 0.952 50 R CA -0.554 55.315 56.100 -0.386 0.000 0.842 50 R CB 1.074 31.212 30.300 -0.271 0.000 1.163 50 R HN 0.548 nan 8.270 nan 0.000 0.450 51 Y N 3.564 123.437 120.300 -0.712 0.000 2.436 51 Y HA 0.176 4.728 4.550 0.004 0.000 0.343 51 Y C 0.344 175.900 175.900 -0.573 0.000 1.008 51 Y CA -0.273 57.393 58.100 -0.723 0.000 1.241 51 Y CB 0.612 38.471 38.460 -1.002 0.000 1.153 51 Y HN 0.283 nan 8.280 nan 0.000 0.521 52 L N 2.970 124.016 121.223 -0.296 0.000 2.334 52 L HA 0.328 4.670 4.340 0.003 0.000 0.277 52 L C 0.542 177.322 176.870 -0.150 0.000 1.075 52 L CA -0.074 54.623 54.840 -0.239 0.000 0.804 52 L CB 1.235 43.127 42.059 -0.277 0.000 1.174 52 L HN 0.651 nan 8.230 nan 0.000 0.438 53 S N -0.617 115.028 115.700 -0.092 0.000 2.847 53 S HA 0.086 4.558 4.470 0.003 0.000 0.254 53 S C 0.090 174.681 174.600 -0.016 0.000 1.039 53 S CA -0.476 57.699 58.200 -0.042 0.000 1.113 53 S CB 0.637 63.843 63.200 0.010 0.000 1.092 53 S HN 0.708 nan 8.310 nan 0.000 0.620 54 S N 0.899 116.582 115.700 -0.027 0.000 2.513 54 S HA 0.453 4.924 4.470 0.003 0.000 0.299 54 S C 0.631 175.234 174.600 0.004 0.000 1.087 54 S CA -0.571 57.631 58.200 0.004 0.000 1.012 54 S CB 1.959 65.165 63.200 0.010 0.000 1.044 54 S HN 0.014 nan 8.310 nan 0.000 0.485 55 Q N 2.367 122.187 119.800 0.032 0.000 2.124 55 Q HA -0.197 4.145 4.340 0.003 0.000 0.202 55 Q C 2.118 178.136 176.000 0.031 0.000 0.977 55 Q CA 2.094 57.923 55.803 0.043 0.000 0.850 55 Q CB -0.264 28.495 28.738 0.036 0.000 0.901 55 Q HN 0.958 nan 8.270 nan 0.000 0.429 56 R N -0.415 120.098 120.500 0.022 0.000 2.081 56 R HA -0.108 4.234 4.340 0.003 0.000 0.235 56 R C 2.419 178.733 176.300 0.023 0.000 1.131 56 R CA 1.600 57.716 56.100 0.026 0.000 0.960 56 R CB -0.684 29.633 30.300 0.028 0.000 0.856 56 R HN 0.223 nan 8.270 nan 0.000 0.436 57 L N 0.543 121.768 121.223 0.003 0.000 2.068 57 L HA -0.005 4.337 4.340 0.003 0.000 0.204 57 L C 2.631 179.450 176.870 -0.085 0.000 1.076 57 L CA 1.027 55.848 54.840 -0.032 0.000 0.753 57 L CB -0.296 41.724 42.059 -0.066 0.000 0.910 57 L HN 0.141 nan 8.230 nan 0.000 0.439 58 I N 0.461 120.978 120.570 -0.088 0.000 2.286 58 I HA -0.296 3.876 4.170 0.003 0.000 0.248 58 I C 2.608 178.662 176.117 -0.106 0.000 1.115 58 I CA 1.289 62.511 61.300 -0.130 0.000 1.392 58 I CB -0.385 37.556 38.000 -0.098 0.000 1.065 58 I HN 0.339 nan 8.210 nan 0.000 0.418 59 K N 1.262 121.663 120.400 0.003 0.000 2.360 59 K HA -0.179 4.143 4.320 0.003 0.000 0.201 59 K C 1.447 178.072 176.600 0.043 0.000 1.046 59 K CA 1.454 57.802 56.287 0.102 0.000 0.945 59 K CB -0.098 32.528 32.500 0.210 0.000 0.750 59 K HN 0.443 nan 8.250 nan 0.000 0.464 60 E N 0.475 120.672 120.200 -0.005 0.000 2.102 60 E HA 0.014 4.365 4.350 0.003 0.000 0.190 60 E C 1.979 178.563 176.600 -0.026 0.000 0.971 60 E CA 0.623 57.044 56.400 0.035 0.000 0.821 60 E CB 0.030 29.770 29.700 0.067 0.000 0.777 60 E HN 0.476 nan 8.360 nan 0.000 0.460 61 A N 0.440 123.095 122.820 -0.275 0.000 2.070 61 A HA -0.167 4.155 4.320 0.003 0.000 0.220 61 A C 2.062 179.485 177.584 -0.270 0.000 1.159 61 A CA 0.874 52.565 52.037 -0.577 0.000 0.656 61 A CB -0.547 18.095 19.000 -0.598 0.000 0.800 61 A HN 0.340 nan 8.150 nan 0.000 0.453 62 C N 0.301 119.457 119.300 -0.241 0.000 2.626 62 C HA 0.109 4.571 4.460 0.003 0.000 0.266 62 C C 0.813 175.726 174.990 -0.128 0.000 1.317 62 C CA -0.700 58.140 59.018 -0.296 0.000 1.716 62 C CB -1.311 25.883 27.740 -0.911 0.000 1.819 62 C HN 0.496 nan 8.230 nan 0.000 0.578 63 D N 1.808 122.225 120.400 0.028 0.000 2.398 63 D HA -0.008 4.634 4.640 0.003 0.000 0.250 63 D C 1.153 177.508 176.300 0.092 0.000 1.287 63 D CA 0.365 54.426 54.000 0.102 0.000 0.992 63 D CB 0.210 41.106 40.800 0.161 0.000 1.071 63 D HN 0.513 nan 8.370 nan 0.000 0.514 64 E N 0.803 121.027 120.200 0.039 0.000 2.273 64 E HA -0.193 4.159 4.350 0.003 0.000 0.198 64 E C 1.684 178.267 176.600 -0.029 0.000 1.002 64 E CA 1.040 57.441 56.400 0.002 0.000 0.828 64 E CB 0.149 29.846 29.700 -0.005 0.000 0.747 64 E HN 0.454 nan 8.360 nan 0.000 0.491 65 S N 0.151 115.836 115.700 -0.024 0.000 2.496 65 S HA 0.046 4.518 4.470 0.003 0.000 0.224 65 S C 1.784 176.305 174.600 -0.132 0.000 0.996 65 S CA 0.149 58.313 58.200 -0.060 0.000 0.927 65 S CB 0.171 63.350 63.200 -0.035 0.000 0.774 65 S HN 0.145 nan 8.310 nan 0.000 0.524 66 R N -0.587 119.807 120.500 -0.176 0.000 2.195 66 R HA 0.418 4.760 4.340 0.003 0.000 0.197 66 R C -0.623 175.205 176.300 -0.786 0.000 0.990 66 R CA 0.423 56.245 56.100 -0.464 0.000 1.048 66 R CB 0.263 30.260 30.300 -0.505 0.000 0.997 66 R HN 0.361 nan 8.270 nan 0.000 0.502 67 F N -0.326 119.531 119.950 -0.155 0.000 2.603 67 F HA 0.413 4.942 4.527 0.004 0.000 0.317 67 F C -0.110 175.505 175.800 -0.307 0.000 1.066 67 F CA -1.151 56.704 58.000 -0.242 0.000 0.941 67 F CB 1.665 40.558 39.000 -0.179 0.000 1.291 67 F HN -0.265 nan 8.300 nan 0.000 0.472 68 D N 0.360 120.574 120.400 -0.311 0.000 2.531 68 D HA 0.204 4.846 4.640 0.003 0.000 0.244 68 D C -1.221 174.970 176.300 -0.183 0.000 1.090 68 D CA -0.733 53.073 54.000 -0.323 0.000 0.989 68 D CB 2.515 43.020 40.800 -0.491 0.000 1.433 68 D HN 0.523 nan 8.370 nan 0.000 0.492 69 K N 1.159 121.519 120.400 -0.067 0.000 2.448 69 K HA 0.048 4.369 4.320 0.003 0.000 0.278 69 K C -0.526 176.215 176.600 0.234 0.000 1.009 69 K CA 0.009 56.306 56.287 0.016 0.000 0.995 69 K CB 0.370 32.805 32.500 -0.108 0.000 0.917 69 K HN 0.278 nan 8.250 nan 0.000 0.481 70 N N 3.556 122.380 118.700 0.205 0.000 2.269 70 N HA 0.257 4.999 4.740 0.003 0.000 0.304 70 N C -1.356 174.111 175.510 -0.073 0.000 1.072 70 N CA -0.742 52.492 53.050 0.307 0.000 0.802 70 N CB 0.963 39.661 38.487 0.352 0.000 1.348 70 N HN 0.500 nan 8.380 nan 0.000 0.484 71 L N 2.831 123.797 121.223 -0.427 0.000 2.407 71 L HA 0.247 4.588 4.340 0.003 0.000 0.282 71 L C 0.851 177.582 176.870 -0.232 0.000 1.110 71 L CA -0.575 53.968 54.840 -0.494 0.000 0.863 71 L CB -0.120 41.395 42.059 -0.907 0.000 1.207 71 L HN 0.675 nan 8.230 nan 0.000 0.454 72 S N 1.722 117.326 115.700 -0.161 0.000 2.611 72 S HA -0.091 4.381 4.470 0.003 0.000 0.252 72 S C 0.875 175.355 174.600 -0.200 0.000 1.369 72 S CA -0.252 57.867 58.200 -0.135 0.000 0.975 72 S CB 0.869 64.006 63.200 -0.105 0.000 0.937 72 S HN 0.640 nan 8.310 nan 0.000 0.584 73 Q N 0.655 120.328 119.800 -0.212 0.000 2.167 73 Q HA 0.052 4.394 4.340 0.003 0.000 0.202 73 Q C 2.163 177.868 176.000 -0.492 0.000 0.970 73 Q CA 1.881 57.443 55.803 -0.402 0.000 0.855 73 Q CB -1.037 27.514 28.738 -0.312 0.000 0.911 73 Q HN 0.871 nan 8.270 nan 0.000 0.438 74 A N -0.082 122.620 122.820 -0.197 0.000 1.898 74 A HA -0.112 4.210 4.320 0.003 0.000 0.216 74 A C 2.046 179.558 177.584 -0.121 0.000 1.181 74 A CA 1.222 53.222 52.037 -0.062 0.000 0.620 74 A CB -0.647 18.341 19.000 -0.021 0.000 0.819 74 A HN 0.439 nan 8.150 nan 0.000 0.442 75 L N -0.806 120.310 121.223 -0.178 0.000 2.005 75 L HA -0.182 4.160 4.340 0.003 0.000 0.207 75 L C 2.549 179.274 176.870 -0.242 0.000 1.072 75 L CA 1.707 56.420 54.840 -0.211 0.000 0.744 75 L CB -0.440 41.508 42.059 -0.184 0.000 0.895 75 L HN 0.329 nan 8.230 nan 0.000 0.433 76 K N -0.665 119.565 120.400 -0.284 0.000 2.218 76 K HA -0.196 4.126 4.320 0.003 0.000 0.205 76 K C 1.930 178.449 176.600 -0.135 0.000 1.046 76 K CA 1.404 57.535 56.287 -0.260 0.000 0.933 76 K CB -0.141 32.166 32.500 -0.322 0.000 0.728 76 K HN 0.099 nan 8.250 nan 0.000 0.454 77 F N -0.027 119.869 119.950 -0.090 0.000 2.187 77 F HA -0.095 4.433 4.527 0.003 0.000 0.295 77 F C 2.199 177.978 175.800 -0.035 0.000 1.091 77 F CA 0.430 58.410 58.000 -0.033 0.000 1.308 77 F CB -0.816 38.156 39.000 -0.047 0.000 1.030 77 F HN -0.265 nan 8.300 nan 0.000 0.487 78 V N 0.222 120.106 119.914 -0.051 0.000 2.490 78 V HA -0.256 3.866 4.120 0.003 0.000 0.250 78 V C 2.451 178.123 176.094 -0.704 0.000 1.061 78 V CA 1.688 63.657 62.300 -0.552 0.000 1.064 78 V CB -0.803 30.517 31.823 -0.839 0.000 0.670 78 V HN 0.220 nan 8.190 nan 0.000 0.461 79 R N 0.432 120.738 120.500 -0.323 0.000 2.200 79 R HA -0.191 4.150 4.340 0.003 0.000 0.234 79 R C 1.772 177.988 176.300 -0.139 0.000 1.127 79 R CA 1.507 57.472 56.100 -0.224 0.000 0.989 79 R CB -0.375 29.826 30.300 -0.165 0.000 0.869 79 R HN 0.498 nan 8.270 nan 0.000 0.459 80 D N -0.327 120.077 120.400 0.008 0.000 2.265 80 D HA -0.179 4.463 4.640 0.003 0.000 0.208 80 D C 1.090 177.546 176.300 0.259 0.000 0.977 80 D CA 1.415 55.524 54.000 0.182 0.000 0.871 80 D CB 0.060 41.087 40.800 0.378 0.000 0.925 80 D HN 0.514 nan 8.370 nan 0.000 0.485 81 F N -3.688 116.333 119.950 0.118 0.000 2.784 81 F HA 0.288 4.817 4.527 0.003 0.000 0.316 81 F C 1.509 177.518 175.800 0.348 0.000 1.026 81 F CA -0.522 57.604 58.000 0.209 0.000 1.188 81 F CB -0.354 38.713 39.000 0.111 0.000 0.999 81 F HN -0.294 nan 8.300 nan 0.000 0.605 82 F N 2.135 121.830 119.950 -0.424 0.000 2.456 82 F HA 0.422 4.951 4.527 0.003 0.000 0.298 82 F C 2.116 177.700 175.800 -0.359 0.000 1.104 82 F CA 0.661 58.502 58.000 -0.266 0.000 1.435 82 F CB -0.673 38.097 39.000 -0.384 0.000 1.078 82 F HN 0.307 nan 8.300 nan 0.000 0.546 83 G N 0.905 109.382 108.800 -0.538 0.000 2.583 83 G HA2 -0.363 3.599 3.960 0.003 0.000 0.292 83 G HA3 -0.363 3.599 3.960 0.003 0.000 0.292 83 G C 0.213 174.794 174.900 -0.532 0.000 1.203 83 G CA 0.438 44.788 45.100 -1.250 0.000 0.987 83 G HN 0.366 nan 8.290 nan 0.000 0.554 84 D N 1.618 121.783 120.400 -0.390 0.000 2.738 84 D HA 0.463 5.104 4.640 0.003 0.000 0.246 84 D C 1.032 177.382 176.300 0.084 0.000 1.270 84 D CA 0.771 54.741 54.000 -0.050 0.000 0.833 84 D CB -0.375 40.455 40.800 0.049 0.000 1.040 84 D HN 0.860 nan 8.370 nan 0.000 0.487 85 G N 0.102 108.950 108.800 0.082 0.000 2.667 85 G HA2 0.200 4.162 3.960 0.003 0.000 0.250 85 G HA3 0.200 4.162 3.960 0.003 0.000 0.250 85 G C 1.128 176.153 174.900 0.209 0.000 1.212 85 G CA -0.690 44.512 45.100 0.169 0.000 0.874 85 G HN 0.260 nan 8.290 nan 0.000 0.561 86 L N -0.500 120.869 121.223 0.243 0.000 2.081 86 L HA -0.152 4.190 4.340 0.003 0.000 0.212 86 L C 2.503 179.536 176.870 0.271 0.000 1.080 86 L CA 1.134 56.147 54.840 0.289 0.000 0.754 86 L CB -0.292 41.914 42.059 0.245 0.000 0.893 86 L HN 0.541 nan 8.230 nan 0.000 0.433 87 F N 0.432 120.445 119.950 0.106 0.000 2.259 87 F HA -0.149 4.380 4.527 0.003 0.000 0.298 87 F C 2.366 178.187 175.800 0.034 0.000 1.088 87 F CA 1.660 59.719 58.000 0.099 0.000 1.358 87 F CB -0.047 39.085 39.000 0.221 0.000 1.040 87 F HN 0.080 nan 8.300 nan 0.000 0.505 88 T N -2.930 111.780 114.554 0.260 0.000 3.129 88 T HA 0.235 4.587 4.350 0.003 0.000 0.267 88 T C 0.445 175.055 174.700 -0.151 0.000 1.018 88 T CA 0.158 62.273 62.100 0.025 0.000 0.903 88 T CB -0.639 68.229 68.868 -0.001 0.000 1.067 88 T HN 0.128 nan 8.240 nan 0.000 0.549 89 S N 0.310 115.972 115.700 -0.064 0.000 2.525 89 S HA 0.613 5.085 4.470 0.003 0.000 0.290 89 S C -0.400 174.074 174.600 -0.211 0.000 1.152 89 S CA -1.143 57.007 58.200 -0.085 0.000 1.072 89 S CB 0.587 63.885 63.200 0.163 0.000 1.027 89 S HN 0.482 nan 8.310 nan 0.000 0.500 90 W N 1.582 122.790 121.300 -0.153 0.000 2.148 90 W HA 0.234 4.896 4.660 0.003 0.000 0.347 90 W C 1.785 178.043 176.519 -0.435 0.000 1.288 90 W CA -0.269 56.862 57.345 -0.358 0.000 1.252 90 W CB -0.130 28.964 29.460 -0.611 0.000 1.156 90 W HN 0.729 nan 8.180 nan 0.000 0.580 91 T N 0.491 114.859 114.554 -0.311 0.000 2.720 91 T HA -0.249 4.102 4.350 0.003 0.000 0.268 91 T C 1.115 175.769 174.700 -0.076 0.000 1.037 91 T CA 1.708 63.527 62.100 -0.468 0.000 1.144 91 T CB -0.403 68.229 68.868 -0.392 0.000 0.864 91 T HN 0.502 nan 8.240 nan 0.000 0.444 92 H N 0.509 119.651 119.070 0.120 0.000 2.605 92 H HA 0.531 5.088 4.556 0.003 0.000 0.308 92 H C 0.082 175.496 175.328 0.143 0.000 1.080 92 H CA -0.257 55.861 56.048 0.117 0.000 1.119 92 H CB -0.048 29.748 29.762 0.057 0.000 1.479 92 H HN 0.413 nan 8.280 nan 0.000 0.537 93 E N 1.562 121.840 120.200 0.129 0.000 2.195 93 E HA 0.116 4.468 4.350 0.003 0.000 0.271 93 E C 0.957 177.687 176.600 0.218 0.000 0.923 93 E CA -0.830 55.683 56.400 0.189 0.000 0.790 93 E CB 1.674 31.521 29.700 0.246 0.000 1.155 93 E HN 0.007 nan 8.360 nan 0.000 0.402 94 K N 3.267 123.774 120.400 0.179 0.000 2.173 94 K HA -0.236 4.085 4.320 0.003 0.000 0.207 94 K C 0.795 177.495 176.600 0.167 0.000 1.046 94 K CA 1.791 58.173 56.287 0.158 0.000 0.929 94 K CB -0.066 32.508 32.500 0.124 0.000 0.720 94 K HN 0.607 nan 8.250 nan 0.000 0.453 95 N N -1.113 117.699 118.700 0.186 0.000 2.373 95 N HA -0.069 4.672 4.740 0.003 0.000 0.181 95 N C 1.245 176.870 175.510 0.192 0.000 1.082 95 N CA -0.054 53.098 53.050 0.170 0.000 0.885 95 N CB 0.033 38.617 38.487 0.162 0.000 0.977 95 N HN 0.243 nan 8.380 nan 0.000 0.462 96 W N 2.302 123.659 121.300 0.094 0.000 2.352 96 W HA -0.122 4.540 4.660 0.003 0.000 0.322 96 W C 2.289 178.879 176.519 0.118 0.000 1.208 96 W CA 1.457 58.857 57.345 0.092 0.000 1.286 96 W CB -0.267 29.226 29.460 0.054 0.000 1.167 96 W HN -0.203 nan 8.180 nan 0.000 0.469 97 K N 0.805 121.259 120.400 0.091 0.000 2.063 97 K HA -0.246 4.076 4.320 0.003 0.000 0.208 97 K C 2.242 178.757 176.600 -0.141 0.000 1.048 97 K CA 2.105 58.288 56.287 -0.174 0.000 0.928 97 K CB -0.466 32.139 32.500 0.175 0.000 0.713 97 K HN 0.080 nan 8.250 nan 0.000 0.442 98 K N -0.341 120.046 120.400 -0.022 0.000 2.009 98 K HA -0.182 4.139 4.320 0.003 0.000 0.210 98 K C 1.973 178.546 176.600 -0.044 0.000 1.049 98 K CA 1.601 57.885 56.287 -0.005 0.000 0.929 98 K CB -0.292 32.233 32.500 0.041 0.000 0.714 98 K HN 0.234 nan 8.250 nan 0.000 0.440 99 A N 0.286 123.069 122.820 -0.061 0.000 1.898 99 A HA -0.216 4.106 4.320 0.003 0.000 0.216 99 A C 1.949 179.465 177.584 -0.114 0.000 1.181 99 A CA 1.954 53.961 52.037 -0.050 0.000 0.620 99 A CB -0.955 18.052 19.000 0.013 0.000 0.819 99 A HN 0.646 nan 8.150 nan 0.000 0.442 100 H N 0.800 119.631 119.070 -0.397 0.000 2.265 100 H HA -0.162 4.396 4.556 0.003 0.000 0.295 100 H C 1.931 177.126 175.328 -0.222 0.000 1.084 100 H CA 2.394 58.181 56.048 -0.435 0.000 1.261 100 H CB -0.140 29.048 29.762 -0.956 0.000 1.360 100 H HN 0.421 nan 8.280 nan 0.000 0.487 101 N N 0.138 118.749 118.700 -0.150 0.000 2.223 101 N HA -0.127 4.615 4.740 0.003 0.000 0.185 101 N C 2.079 177.525 175.510 -0.105 0.000 1.016 101 N CA 1.485 54.472 53.050 -0.104 0.000 0.863 101 N CB -0.070 38.413 38.487 -0.007 0.000 0.983 101 N HN 0.502 nan 8.380 nan 0.000 0.429 102 I N 0.418 120.936 120.570 -0.086 0.000 2.333 102 I HA -0.114 4.058 4.170 0.003 0.000 0.246 102 I C 1.812 177.884 176.117 -0.074 0.000 1.106 102 I CA 0.738 62.011 61.300 -0.045 0.000 1.411 102 I CB 0.027 38.017 38.000 -0.018 0.000 1.082 102 I HN 0.009 nan 8.210 nan 0.000 0.420 103 L N -0.363 120.788 121.223 -0.120 0.000 2.416 103 L HA -0.039 4.303 4.340 0.003 0.000 0.216 103 L C 2.330 179.130 176.870 -0.116 0.000 1.098 103 L CA 0.118 54.871 54.840 -0.146 0.000 0.840 103 L CB -0.233 41.770 42.059 -0.093 0.000 0.981 103 L HN 0.230 nan 8.230 nan 0.000 0.462 104 L N 1.583 122.710 121.223 -0.161 0.000 2.127 104 L HA -0.078 4.264 4.340 0.003 0.000 0.211 104 L C -0.502 176.326 176.870 -0.070 0.000 1.089 104 L CA 1.943 56.719 54.840 -0.107 0.000 0.757 104 L CB -1.326 40.502 42.059 -0.384 0.000 0.899 104 L HN 0.078 nan 8.230 nan 0.000 0.434 105 P HA -0.117 nan 4.420 nan 0.000 0.217 105 P C 1.345 178.423 177.300 -0.370 0.000 1.148 105 P CA 1.507 64.481 63.100 -0.210 0.000 0.828 105 P CB -0.119 31.471 31.700 -0.183 0.000 0.783 106 S N -1.853 113.490 115.700 -0.594 0.000 2.720 106 S HA 0.095 4.567 4.470 0.003 0.000 0.222 106 S C 0.355 174.474 174.600 -0.802 0.000 0.958 106 S CA 0.462 58.203 58.200 -0.765 0.000 0.943 106 S CB -0.879 61.758 63.200 -0.938 0.000 0.779 106 S HN 0.148 nan 8.310 nan 0.000 0.526 107 F N 0.855 120.784 119.950 -0.036 0.000 2.859 107 F HA 0.231 4.760 4.527 0.003 0.000 0.324 107 F C 1.118 176.936 175.800 0.030 0.000 1.158 107 F CA -0.820 57.226 58.000 0.078 0.000 1.147 107 F CB -0.325 38.714 39.000 0.065 0.000 1.137 107 F HN 0.034 nan 8.300 nan 0.000 0.516 108 S N 0.180 115.914 115.700 0.057 0.000 2.598 108 S HA -0.016 4.456 4.470 0.003 0.000 0.256 108 S C 1.474 176.079 174.600 0.009 0.000 1.350 108 S CA 0.047 58.256 58.200 0.015 0.000 0.984 108 S CB 0.581 63.752 63.200 -0.049 0.000 0.930 108 S HN 0.562 nan 8.310 nan 0.000 0.577 109 Q N -0.320 119.475 119.800 -0.007 0.000 2.187 109 Q HA -0.143 4.199 4.340 0.003 0.000 0.199 109 Q C 2.179 178.098 176.000 -0.134 0.000 0.957 109 Q CA 1.070 56.860 55.803 -0.022 0.000 0.857 109 Q CB -0.358 28.382 28.738 0.004 0.000 0.929 109 Q HN 0.855 nan 8.270 nan 0.000 0.453 110 Q N 0.688 120.403 119.800 -0.142 0.000 2.050 110 Q HA -0.191 4.151 4.340 0.003 0.000 0.202 110 Q C 2.039 177.876 176.000 -0.272 0.000 0.980 110 Q CA 1.752 57.439 55.803 -0.194 0.000 0.840 110 Q CB -0.259 28.393 28.738 -0.143 0.000 0.898 110 Q HN 0.550 nan 8.270 nan 0.000 0.424 111 A N 0.475 123.119 122.820 -0.294 0.000 1.969 111 A HA -0.146 4.176 4.320 0.003 0.000 0.218 111 A C 2.002 179.186 177.584 -0.666 0.000 1.169 111 A CA 1.271 52.980 52.037 -0.547 0.000 0.635 111 A CB -0.353 18.351 19.000 -0.493 0.000 0.810 111 A HN 0.387 nan 8.150 nan 0.000 0.445 112 M N -0.130 119.333 119.600 -0.228 0.000 2.175 112 M HA -0.073 4.409 4.480 0.003 0.000 0.264 112 M C 1.815 178.057 176.300 -0.097 0.000 1.063 112 M CA 1.423 56.728 55.300 0.009 0.000 1.119 112 M CB -1.038 31.649 32.600 0.145 0.000 1.377 112 M HN 0.402 nan 8.290 nan 0.000 0.415 113 K N -0.575 119.576 120.400 -0.415 0.000 2.211 113 K HA -0.038 4.284 4.320 0.003 0.000 0.203 113 K C 2.053 178.498 176.600 -0.259 0.000 1.050 113 K CA 1.156 57.076 56.287 -0.611 0.000 0.945 113 K CB -0.334 31.754 32.500 -0.687 0.000 0.732 113 K HN 0.436 nan 8.250 nan 0.000 0.451 114 G N 0.324 108.946 108.800 -0.296 0.000 2.394 114 G HA2 -0.209 3.752 3.960 0.003 0.000 0.215 114 G HA3 -0.209 3.752 3.960 0.003 0.000 0.215 114 G C 1.013 175.858 174.900 -0.092 0.000 1.165 114 G CA 0.480 45.431 45.100 -0.248 0.000 0.784 114 G HN 0.198 nan 8.290 nan 0.000 0.535 115 Y N 0.220 120.560 120.300 0.067 0.000 2.509 115 Y HA 0.034 4.586 4.550 0.003 0.000 0.293 115 Y C 2.372 178.347 175.900 0.125 0.000 1.133 115 Y CA 0.061 58.224 58.100 0.106 0.000 1.283 115 Y CB -0.819 37.731 38.460 0.150 0.000 1.001 115 Y HN 0.351 nan 8.280 nan 0.000 0.555 116 H N 0.257 119.451 119.070 0.207 0.000 2.290 116 H HA -0.197 4.361 4.556 0.003 0.000 0.298 116 H C 2.198 177.632 175.328 0.177 0.000 1.087 116 H CA 1.635 57.832 56.048 0.248 0.000 1.291 116 H CB -0.060 29.901 29.762 0.330 0.000 1.369 116 H HN 0.312 nan 8.280 nan 0.000 0.492 117 A N 0.586 123.513 122.820 0.178 0.000 2.024 117 A HA -0.172 4.150 4.320 0.003 0.000 0.220 117 A C 2.607 180.220 177.584 0.048 0.000 1.164 117 A CA 1.755 53.850 52.037 0.095 0.000 0.643 117 A CB -0.600 18.468 19.000 0.112 0.000 0.806 117 A HN 0.485 nan 8.150 nan 0.000 0.451 118 M N -1.758 117.893 119.600 0.085 0.000 2.334 118 M HA 0.080 4.562 4.480 0.003 0.000 0.266 118 M C 2.263 178.599 176.300 0.060 0.000 1.082 118 M CA 0.940 56.294 55.300 0.091 0.000 1.141 118 M CB -0.223 32.468 32.600 0.152 0.000 1.380 118 M HN 0.369 nan 8.290 nan 0.000 0.440 119 M N -0.457 119.159 119.600 0.027 0.000 2.159 119 M HA -0.178 4.304 4.480 0.003 0.000 0.263 119 M C 2.078 178.329 176.300 -0.081 0.000 1.063 119 M CA 1.255 56.537 55.300 -0.030 0.000 1.110 119 M CB -0.379 32.181 32.600 -0.066 0.000 1.374 119 M HN 0.122 nan 8.290 nan 0.000 0.411 120 V N 0.270 120.097 119.914 -0.145 0.000 2.358 120 V HA -0.281 3.841 4.120 0.003 0.000 0.246 120 V C 2.150 178.207 176.094 -0.062 0.000 1.047 120 V CA 1.950 64.172 62.300 -0.130 0.000 1.035 120 V CB -0.794 30.946 31.823 -0.139 0.000 0.658 120 V HN 0.509 nan 8.190 nan 0.000 0.452 121 D N 0.413 120.800 120.400 -0.022 0.000 2.126 121 D HA -0.210 4.432 4.640 0.003 0.000 0.190 121 D C 2.055 178.353 176.300 -0.004 0.000 1.001 121 D CA 1.813 55.814 54.000 0.001 0.000 0.841 121 D CB 0.003 40.825 40.800 0.036 0.000 0.949 121 D HN 0.296 nan 8.370 nan 0.000 0.446 122 I N 1.276 121.861 120.570 0.024 0.000 2.286 122 I HA -0.147 4.024 4.170 0.003 0.000 0.245 122 I C 2.746 178.835 176.117 -0.047 0.000 1.104 122 I CA 0.833 62.166 61.300 0.055 0.000 1.397 122 I CB -1.670 36.412 38.000 0.138 0.000 1.072 122 I HN -0.029 nan 8.210 nan 0.000 0.417 123 A N 0.921 123.701 122.820 -0.066 0.000 1.892 123 A HA -0.181 4.141 4.320 0.003 0.000 0.218 123 A C 2.589 180.051 177.584 -0.204 0.000 1.188 123 A CA 2.159 54.122 52.037 -0.123 0.000 0.631 123 A CB -1.102 17.840 19.000 -0.097 0.000 0.822 123 A HN 0.234 nan 8.150 nan 0.000 0.447 124 V N -0.136 119.674 119.914 -0.173 0.000 2.287 124 V HA -0.361 3.760 4.120 0.003 0.000 0.248 124 V C 2.682 178.610 176.094 -0.277 0.000 1.053 124 V CA 2.390 64.570 62.300 -0.200 0.000 1.027 124 V CB -0.940 30.804 31.823 -0.132 0.000 0.646 124 V HN 0.654 nan 8.190 nan 0.000 0.447 125 Q N -0.921 118.703 119.800 -0.294 0.000 2.096 125 Q HA -0.299 4.043 4.340 0.003 0.000 0.208 125 Q C 2.288 177.776 176.000 -0.853 0.000 0.993 125 Q CA 2.295 57.821 55.803 -0.461 0.000 0.862 125 Q CB -0.402 28.120 28.738 -0.360 0.000 0.915 125 Q HN 0.594 nan 8.270 nan 0.000 0.416 126 L N -0.011 120.630 121.223 -0.970 0.000 2.017 126 L HA -0.168 4.174 4.340 0.003 0.000 0.208 126 L C 2.115 178.471 176.870 -0.857 0.000 1.073 126 L CA 1.493 55.669 54.840 -1.107 0.000 0.745 126 L CB -0.491 41.131 42.059 -0.727 0.000 0.894 126 L HN -0.011 nan 8.230 nan 0.000 0.432 127 V N -0.049 119.557 119.914 -0.513 0.000 2.287 127 V HA -0.300 3.822 4.120 0.003 0.000 0.248 127 V C 2.708 178.768 176.094 -0.056 0.000 1.053 127 V CA 2.004 64.194 62.300 -0.183 0.000 1.027 127 V CB -0.901 30.796 31.823 -0.210 0.000 0.646 127 V HN 0.558 nan 8.190 nan 0.000 0.447 128 Q N 0.101 119.788 119.800 -0.188 0.000 2.096 128 Q HA -0.275 4.067 4.340 0.003 0.000 0.204 128 Q C 2.321 178.284 176.000 -0.062 0.000 0.982 128 Q CA 1.839 57.574 55.803 -0.113 0.000 0.850 128 Q CB -0.393 28.249 28.738 -0.160 0.000 0.901 128 Q HN 0.651 nan 8.270 nan 0.000 0.422 129 K N -0.163 120.136 120.400 -0.169 0.000 2.032 129 K HA -0.180 4.142 4.320 0.003 0.000 0.209 129 K C 1.799 178.513 176.600 0.189 0.000 1.048 129 K CA 1.401 57.662 56.287 -0.043 0.000 0.927 129 K CB -0.037 32.399 32.500 -0.107 0.000 0.712 129 K HN 0.165 nan 8.250 nan 0.000 0.441 130 W N 1.746 122.993 121.300 -0.089 0.000 2.418 130 W HA -0.014 4.648 4.660 0.004 0.000 0.292 130 W C 1.947 178.515 176.519 0.082 0.000 1.213 130 W CA 0.299 57.547 57.345 -0.162 0.000 1.283 130 W CB -0.593 28.511 29.460 -0.595 0.000 1.119 130 W HN 0.167 nan 8.180 nan 0.000 0.542 131 E N 0.168 120.676 120.200 0.514 0.000 2.160 131 E HA -0.173 4.179 4.350 0.003 0.000 0.195 131 E C 1.660 178.358 176.600 0.164 0.000 0.991 131 E CA 1.125 57.728 56.400 0.338 0.000 0.810 131 E CB -0.317 29.481 29.700 0.163 0.000 0.742 131 E HN 0.356 nan 8.360 nan 0.000 0.466 132 R N 0.188 120.758 120.500 0.116 0.000 2.359 132 R HA 0.217 4.559 4.340 0.003 0.000 0.231 132 R C 0.398 176.719 176.300 0.036 0.000 0.913 132 R CA -0.195 55.937 56.100 0.053 0.000 1.075 132 R CB 0.225 30.539 30.300 0.023 0.000 1.087 132 R HN 0.011 nan 8.270 nan 0.000 0.515 133 L N 1.660 122.907 121.223 0.041 0.000 2.371 133 L HA 0.143 4.485 4.340 0.003 0.000 0.272 133 L C 0.346 177.205 176.870 -0.018 0.000 1.124 133 L CA -0.473 54.361 54.840 -0.010 0.000 0.816 133 L CB 0.441 42.465 42.059 -0.059 0.000 1.129 133 L HN 0.110 nan 8.230 nan 0.000 0.448 134 N N 1.285 119.965 118.700 -0.033 0.000 2.424 134 N HA 0.106 4.847 4.740 0.003 0.000 0.257 134 N C 0.866 176.348 175.510 -0.046 0.000 1.250 134 N CA 0.179 53.211 53.050 -0.031 0.000 0.946 134 N CB 1.183 39.653 38.487 -0.028 0.000 1.175 134 N HN 0.747 nan 8.380 nan 0.000 0.477 135 A N 0.766 123.564 122.820 -0.037 0.000 1.986 135 A HA -0.198 4.124 4.320 0.003 0.000 0.220 135 A C 1.150 178.699 177.584 -0.058 0.000 1.171 135 A CA 1.825 53.836 52.037 -0.044 0.000 0.640 135 A CB -0.409 18.573 19.000 -0.029 0.000 0.811 135 A HN 0.816 nan 8.150 nan 0.000 0.451 136 D N -0.561 119.810 120.400 -0.048 0.000 2.358 136 D HA 0.095 4.737 4.640 0.003 0.000 0.224 136 D C -0.125 176.147 176.300 -0.047 0.000 1.123 136 D CA 0.004 53.980 54.000 -0.040 0.000 0.833 136 D CB -0.032 40.755 40.800 -0.021 0.000 0.946 136 D HN 0.570 nan 8.370 nan 0.000 0.505 137 E N 0.629 120.776 120.200 -0.089 0.000 2.256 137 E HA 0.259 4.611 4.350 0.003 0.000 0.267 137 E C -0.097 176.392 176.600 -0.186 0.000 0.892 137 E CA -0.868 55.446 56.400 -0.143 0.000 0.775 137 E CB 1.685 31.287 29.700 -0.164 0.000 1.207 137 E HN 0.308 nan 8.360 nan 0.000 0.420 138 H N 0.541 119.491 119.070 -0.201 0.000 2.754 138 H HA 0.568 5.127 4.556 0.004 0.000 0.352 138 H C -0.633 174.541 175.328 -0.257 0.000 1.213 138 H CA -1.073 54.814 56.048 -0.268 0.000 1.244 138 H CB 0.956 30.610 29.762 -0.180 0.000 1.843 138 H HN 0.334 nan 8.280 nan 0.000 0.587 139 I N 1.137 121.572 120.570 -0.226 0.000 2.336 139 I HA 0.096 4.268 4.170 0.003 0.000 0.292 139 I C -0.043 175.970 176.117 -0.173 0.000 0.991 139 I CA -0.398 60.686 61.300 -0.361 0.000 1.227 139 I CB 1.519 39.026 38.000 -0.821 0.000 1.366 139 I HN 0.491 nan 8.210 nan 0.000 0.466 140 E N 5.603 125.744 120.200 -0.099 0.000 1.924 140 E HA 0.116 4.468 4.350 0.003 0.000 0.261 140 E C 0.932 177.464 176.600 -0.113 0.000 1.088 140 E CA -0.279 56.073 56.400 -0.079 0.000 0.909 140 E CB 0.882 30.572 29.700 -0.017 0.000 1.112 140 E HN 0.488 nan 8.360 nan 0.000 0.425 141 V N 4.286 124.029 119.914 -0.285 0.000 2.215 141 V HA -0.281 3.841 4.120 0.003 0.000 0.249 141 V C -0.804 175.256 176.094 -0.056 0.000 1.054 141 V CA 1.957 64.115 62.300 -0.236 0.000 1.012 141 V CB -1.416 30.016 31.823 -0.651 0.000 0.639 141 V HN 0.543 nan 8.190 nan 0.000 0.448 142 P HA -0.153 nan 4.420 nan 0.000 0.216 142 P C 1.568 178.867 177.300 -0.001 0.000 1.153 142 P CA 1.551 64.631 63.100 -0.033 0.000 0.858 142 P CB -0.063 31.594 31.700 -0.071 0.000 0.789 143 E N -0.514 119.680 120.200 -0.011 0.000 2.070 143 E HA -0.190 4.162 4.350 0.003 0.000 0.197 143 E C 1.753 178.359 176.600 0.010 0.000 1.004 143 E CA 1.450 57.849 56.400 -0.002 0.000 0.805 143 E CB -1.003 28.693 29.700 -0.006 0.000 0.744 143 E HN 0.279 nan 8.360 nan 0.000 0.451 144 D N -0.884 119.563 120.400 0.078 0.000 2.224 144 D HA -0.065 4.577 4.640 0.003 0.000 0.205 144 D C 1.648 178.027 176.300 0.133 0.000 0.965 144 D CA 0.656 54.751 54.000 0.158 0.000 0.852 144 D CB 0.002 41.046 40.800 0.408 0.000 0.947 144 D HN 0.119 nan 8.370 nan 0.000 0.494 145 M N 0.178 119.850 119.600 0.120 0.000 2.175 145 M HA -0.054 4.428 4.480 0.003 0.000 0.264 145 M C 2.012 178.368 176.300 0.093 0.000 1.063 145 M CA 1.076 56.444 55.300 0.113 0.000 1.119 145 M CB -1.309 31.355 32.600 0.108 0.000 1.377 145 M HN -0.077 nan 8.290 nan 0.000 0.415 146 T N 0.073 114.666 114.554 0.066 0.000 2.867 146 T HA -0.063 4.289 4.350 0.003 0.000 0.268 146 T C 2.029 176.694 174.700 -0.058 0.000 1.057 146 T CA 0.910 63.061 62.100 0.085 0.000 1.136 146 T CB -0.096 68.820 68.868 0.081 0.000 0.874 146 T HN 0.364 nan 8.240 nan 0.000 0.466 147 R N 0.367 120.769 120.500 -0.163 0.000 2.070 147 R HA 0.032 4.374 4.340 0.003 0.000 0.233 147 R C 2.492 178.597 176.300 -0.324 0.000 1.137 147 R CA 1.183 57.021 56.100 -0.436 0.000 0.945 147 R CB -0.704 29.051 30.300 -0.909 0.000 0.845 147 R HN 0.279 nan 8.270 nan 0.000 0.430 148 L N 0.966 122.160 121.223 -0.048 0.000 1.989 148 L HA -0.210 4.132 4.340 0.003 0.000 0.211 148 L C 2.478 179.422 176.870 0.123 0.000 1.071 148 L CA 2.329 57.279 54.840 0.183 0.000 0.749 148 L CB -0.597 41.592 42.059 0.217 0.000 0.890 148 L HN 0.340 nan 8.230 nan 0.000 0.431 149 T N -2.168 112.460 114.554 0.123 0.000 2.737 149 T HA -0.227 4.125 4.350 0.003 0.000 0.265 149 T C 1.873 176.662 174.700 0.148 0.000 1.038 149 T CA 1.352 63.569 62.100 0.195 0.000 1.144 149 T CB -0.882 68.153 68.868 0.278 0.000 0.866 149 T HN 0.304 nan 8.240 nan 0.000 0.434 150 L N 1.933 123.105 121.223 -0.085 0.000 2.012 150 L HA -0.051 4.291 4.340 0.003 0.000 0.210 150 L C 1.913 178.643 176.870 -0.234 0.000 1.073 150 L CA 2.063 56.641 54.840 -0.436 0.000 0.748 150 L CB -0.845 40.647 42.059 -0.945 0.000 0.891 150 L HN 0.101 nan 8.230 nan 0.000 0.431 151 D N -1.288 119.064 120.400 -0.080 0.000 2.144 151 D HA -0.154 4.488 4.640 0.003 0.000 0.199 151 D C 2.091 178.542 176.300 0.251 0.000 0.984 151 D CA 1.647 55.758 54.000 0.185 0.000 0.834 151 D CB -0.208 40.695 40.800 0.172 0.000 0.955 151 D HN 0.381 nan 8.370 nan 0.000 0.465 152 T N 0.477 115.158 114.554 0.211 0.000 2.737 152 T HA -0.125 4.227 4.350 0.003 0.000 0.265 152 T C 1.936 176.837 174.700 0.335 0.000 1.038 152 T CA 0.529 62.776 62.100 0.246 0.000 1.144 152 T CB -0.246 68.753 68.868 0.218 0.000 0.866 152 T HN 0.072 nan 8.240 nan 0.000 0.434 153 I N 1.674 122.461 120.570 0.362 0.000 2.315 153 I HA 0.030 4.202 4.170 0.003 0.000 0.248 153 I C 2.458 178.841 176.117 0.443 0.000 1.117 153 I CA 1.179 62.697 61.300 0.363 0.000 1.404 153 I CB -0.945 37.255 38.000 0.334 0.000 1.071 153 I HN 0.246 nan 8.210 nan 0.000 0.419 154 G N 0.456 109.587 108.800 0.552 0.000 2.446 154 G HA2 -0.277 3.685 3.960 0.003 0.000 0.217 154 G HA3 -0.277 3.685 3.960 0.003 0.000 0.217 154 G C 1.611 176.783 174.900 0.454 0.000 1.168 154 G CA 1.178 46.705 45.100 0.711 0.000 0.771 154 G HN 0.426 nan 8.290 nan 0.000 0.551 155 L N 0.406 121.823 121.223 0.324 0.000 2.023 155 L HA 0.062 4.404 4.340 0.003 0.000 0.205 155 L C 2.867 179.840 176.870 0.172 0.000 1.073 155 L CA 1.570 56.536 54.840 0.211 0.000 0.745 155 L CB -0.832 41.333 42.059 0.177 0.000 0.900 155 L HN 0.265 nan 8.230 nan 0.000 0.435 156 C N -0.215 119.183 119.300 0.165 0.000 2.446 156 C HA 0.015 4.477 4.460 0.003 0.000 0.277 156 C C 2.640 177.558 174.990 -0.119 0.000 1.275 156 C CA 0.728 59.800 59.018 0.089 0.000 1.727 156 C CB -1.775 26.001 27.740 0.060 0.000 2.010 156 C HN 0.748 nan 8.230 nan 0.000 0.486 157 G N -1.497 107.142 108.800 -0.270 0.000 2.595 157 G HA2 0.107 4.069 3.960 0.003 0.000 0.213 157 G HA3 0.107 4.069 3.960 0.003 0.000 0.213 157 G C 0.984 175.327 174.900 -0.929 0.000 1.141 157 G CA 0.468 45.108 45.100 -0.765 0.000 0.806 157 G HN 0.528 nan 8.290 nan 0.000 0.530 158 F N -1.138 118.820 119.950 0.014 0.000 2.856 158 F HA 0.333 4.862 4.527 0.003 0.000 0.338 158 F C 0.810 176.635 175.800 0.041 0.000 1.100 158 F CA -0.846 57.159 58.000 0.008 0.000 1.150 158 F CB 0.016 39.004 39.000 -0.020 0.000 1.101 158 F HN 0.024 nan 8.300 nan 0.000 0.548 159 N N 1.277 120.086 118.700 0.181 0.000 2.705 159 N HA -0.315 4.427 4.740 0.003 0.000 0.255 159 N C -1.196 174.408 175.510 0.157 0.000 1.008 159 N CA 0.519 53.651 53.050 0.135 0.000 0.742 159 N CB -1.390 37.149 38.487 0.086 0.000 0.906 159 N HN 0.524 nan 8.380 nan 0.000 0.541 160 Y N 0.074 120.375 120.300 0.002 0.000 2.406 160 Y HA 0.528 5.080 4.550 0.003 0.000 0.340 160 Y C -0.346 175.434 175.900 -0.201 0.000 0.975 160 Y CA -1.044 56.968 58.100 -0.147 0.000 1.056 160 Y CB 1.134 39.428 38.460 -0.276 0.000 1.210 160 Y HN 0.083 nan 8.280 nan 0.000 0.448 161 R N 6.134 126.212 120.500 -0.703 0.000 2.215 161 R HA 0.248 4.590 4.340 0.003 0.000 0.336 161 R C -0.109 175.833 176.300 -0.596 0.000 0.996 161 R CA -0.307 55.533 56.100 -0.433 0.000 0.847 161 R CB 0.552 30.710 30.300 -0.237 0.000 1.127 161 R HN 0.784 nan 8.270 nan 0.000 0.465 162 F N 1.324 121.158 119.950 -0.192 0.000 2.259 162 F HA -0.072 4.457 4.527 0.004 0.000 0.298 162 F C 0.788 176.600 175.800 0.020 0.000 1.088 162 F CA 0.359 58.295 58.000 -0.107 0.000 1.358 162 F CB 0.088 38.952 39.000 -0.226 0.000 1.040 162 F HN 0.521 nan 8.300 nan 0.000 0.505 163 N N 0.108 118.946 118.700 0.231 0.000 2.756 163 N HA -0.184 4.558 4.740 0.003 0.000 0.248 163 N C 0.861 176.568 175.510 0.328 0.000 1.062 163 N CA 0.802 54.044 53.050 0.320 0.000 0.696 163 N CB -1.590 37.005 38.487 0.179 0.000 0.946 163 N HN 0.162 nan 8.380 nan 0.000 0.548 164 S N -0.971 114.816 115.700 0.146 0.000 2.442 164 S HA -0.019 4.453 4.470 0.003 0.000 0.236 164 S C 1.231 175.721 174.600 -0.185 0.000 1.007 164 S CA 0.685 58.847 58.200 -0.062 0.000 0.965 164 S CB -0.101 62.909 63.200 -0.317 0.000 0.773 164 S HN 0.443 nan 8.310 nan 0.000 0.504 165 F N -0.382 119.601 119.950 0.055 0.000 2.797 165 F HA 0.246 4.774 4.527 0.003 0.000 0.302 165 F C 0.726 176.365 175.800 -0.269 0.000 1.130 165 F CA -0.126 57.806 58.000 -0.114 0.000 1.387 165 F CB -0.364 38.515 39.000 -0.202 0.000 1.107 165 F HN 0.204 nan 8.300 nan 0.000 0.577 166 Y N -0.272 120.120 120.300 0.153 0.000 2.524 166 Y HA 0.303 4.855 4.550 0.003 0.000 0.266 166 Y C 0.422 176.360 175.900 0.065 0.000 1.180 166 Y CA -0.329 57.831 58.100 0.099 0.000 1.244 166 Y CB 0.054 38.560 38.460 0.077 0.000 1.125 166 Y HN -0.227 nan 8.280 nan 0.000 0.524 167 R N 0.587 121.172 120.500 0.141 0.000 2.621 167 R HA 0.178 4.520 4.340 0.003 0.000 0.292 167 R C 0.092 176.419 176.300 0.045 0.000 0.969 167 R CA -0.383 55.767 56.100 0.084 0.000 0.887 167 R CB 1.181 31.525 30.300 0.074 0.000 1.180 167 R HN 0.162 nan 8.270 nan 0.000 0.450 168 D N 1.296 121.716 120.400 0.033 0.000 2.346 168 D HA -0.055 4.587 4.640 0.003 0.000 0.206 168 D C -0.165 176.140 176.300 0.008 0.000 1.001 168 D CA 0.599 54.610 54.000 0.018 0.000 0.871 168 D CB 0.756 41.563 40.800 0.013 0.000 0.943 168 D HN 0.382 nan 8.370 nan 0.000 0.518 169 Q N 0.670 120.475 119.800 0.008 0.000 2.297 169 Q HA 0.450 4.792 4.340 0.003 0.000 0.268 169 Q C -2.564 173.441 176.000 0.007 0.000 1.045 169 Q CA -2.037 53.768 55.803 0.003 0.000 0.861 169 Q CB 1.838 30.576 28.738 0.000 0.000 1.344 169 Q HN -0.037 nan 8.270 nan 0.000 0.452 170 P HA -0.095 nan 4.420 nan 0.000 0.266 170 P C -0.669 176.667 177.300 0.059 0.000 1.195 170 P CA 0.162 63.278 63.100 0.026 0.000 0.768 170 P CB 0.312 32.023 31.700 0.018 0.000 0.838 171 H N 5.357 124.427 119.070 -0.001 0.000 3.034 171 H HA -0.025 4.533 4.556 0.003 0.000 0.324 171 H C -1.385 173.987 175.328 0.074 0.000 1.015 171 H CA -0.940 55.138 56.048 0.050 0.000 1.429 171 H CB 0.444 30.240 29.762 0.057 0.000 1.429 171 H HN 0.277 nan 8.280 nan 0.000 0.585 172 P HA -0.219 nan 4.420 nan 0.000 0.217 172 P C 1.463 178.879 177.300 0.193 0.000 1.151 172 P CA 1.196 64.313 63.100 0.027 0.000 0.849 172 P CB -0.191 31.472 31.700 -0.062 0.000 0.787 173 F N 0.177 120.321 119.950 0.322 0.000 2.095 173 F HA -0.216 4.313 4.527 0.003 0.000 0.298 173 F C 2.005 177.854 175.800 0.081 0.000 1.104 173 F CA 1.483 59.608 58.000 0.209 0.000 1.232 173 F CB -0.695 38.444 39.000 0.231 0.000 0.987 173 F HN -0.240 nan 8.300 nan 0.000 0.475 174 I N 0.248 120.909 120.570 0.151 0.000 2.127 174 I HA -0.300 3.871 4.170 0.003 0.000 0.241 174 I C 2.373 178.459 176.117 -0.051 0.000 1.075 174 I CA 1.909 63.214 61.300 0.007 0.000 1.334 174 I CB -1.945 36.090 38.000 0.059 0.000 1.040 174 I HN 0.173 nan 8.210 nan 0.000 0.405 175 T N 0.708 115.255 114.554 -0.011 0.000 2.653 175 T HA -0.192 4.160 4.350 0.003 0.000 0.268 175 T C 2.193 176.844 174.700 -0.082 0.000 1.035 175 T CA 2.123 64.202 62.100 -0.034 0.000 1.154 175 T CB -0.286 68.572 68.868 -0.016 0.000 0.862 175 T HN 0.263 nan 8.240 nan 0.000 0.441 176 S N 0.538 116.162 115.700 -0.127 0.000 2.368 176 S HA 0.052 4.524 4.470 0.003 0.000 0.224 176 S C 2.010 176.443 174.600 -0.280 0.000 1.029 176 S CA 0.882 58.967 58.200 -0.192 0.000 0.988 176 S CB -0.356 62.719 63.200 -0.210 0.000 0.838 176 S HN 0.415 nan 8.310 nan 0.000 0.462 177 M N 1.358 120.735 119.600 -0.372 0.000 2.080 177 M HA -0.134 4.348 4.480 0.003 0.000 0.260 177 M C 1.913 178.112 176.300 -0.169 0.000 1.068 177 M CA 1.649 56.741 55.300 -0.347 0.000 1.109 177 M CB -0.452 31.936 32.600 -0.353 0.000 1.342 177 M HN 0.187 nan 8.290 nan 0.000 0.405 178 V N 0.614 120.462 119.914 -0.111 0.000 2.287 178 V HA -0.299 3.823 4.120 0.003 0.000 0.248 178 V C 2.443 178.504 176.094 -0.055 0.000 1.053 178 V CA 1.957 64.221 62.300 -0.060 0.000 1.027 178 V CB -0.936 30.861 31.823 -0.043 0.000 0.646 178 V HN 0.500 nan 8.190 nan 0.000 0.447 179 R N -0.175 120.284 120.500 -0.067 0.000 2.081 179 R HA -0.133 4.209 4.340 0.003 0.000 0.235 179 R C 2.451 178.753 176.300 0.003 0.000 1.131 179 R CA 1.506 57.583 56.100 -0.038 0.000 0.960 179 R CB -0.603 29.673 30.300 -0.039 0.000 0.856 179 R HN 0.554 nan 8.270 nan 0.000 0.436 180 A N 1.277 124.065 122.820 -0.053 0.000 1.877 180 A HA -0.140 4.182 4.320 0.003 0.000 0.216 180 A C 2.223 179.918 177.584 0.185 0.000 1.186 180 A CA 1.140 53.201 52.037 0.039 0.000 0.620 180 A CB -0.586 18.088 19.000 -0.543 0.000 0.822 180 A HN 0.174 nan 8.150 nan 0.000 0.443 181 L N -0.792 120.473 121.223 0.071 0.000 2.017 181 L HA -0.221 4.121 4.340 0.003 0.000 0.208 181 L C 2.445 179.329 176.870 0.023 0.000 1.073 181 L CA 1.918 56.810 54.840 0.087 0.000 0.745 181 L CB -0.683 41.397 42.059 0.035 0.000 0.894 181 L HN 0.456 nan 8.230 nan 0.000 0.432 182 D N -0.134 120.260 120.400 -0.010 0.000 2.123 182 D HA -0.270 4.372 4.640 0.003 0.000 0.196 182 D C 2.028 178.278 176.300 -0.083 0.000 0.992 182 D CA 1.343 55.318 54.000 -0.043 0.000 0.833 182 D CB 0.161 40.935 40.800 -0.043 0.000 0.954 182 D HN 0.253 nan 8.370 nan 0.000 0.455 183 E N 0.134 120.276 120.200 -0.097 0.000 2.051 183 E HA -0.129 4.223 4.350 0.003 0.000 0.192 183 E C 1.865 178.251 176.600 -0.357 0.000 0.991 183 E CA 1.653 57.906 56.400 -0.245 0.000 0.799 183 E CB -0.638 28.880 29.700 -0.303 0.000 0.748 183 E HN 0.265 nan 8.360 nan 0.000 0.449 184 A N 0.837 123.517 122.820 -0.232 0.000 1.940 184 A HA -0.183 4.139 4.320 0.003 0.000 0.219 184 A C 2.392 179.901 177.584 -0.124 0.000 1.176 184 A CA 1.914 53.835 52.037 -0.194 0.000 0.631 184 A CB -0.723 18.332 19.000 0.091 0.000 0.814 184 A HN 0.515 nan 8.150 nan 0.000 0.446 185 M N -0.450 119.103 119.600 -0.077 0.000 2.077 185 M HA -0.163 4.319 4.480 0.003 0.000 0.261 185 M C 1.615 177.858 176.300 -0.095 0.000 1.070 185 M CA 1.991 57.261 55.300 -0.049 0.000 1.125 185 M CB -0.356 32.217 32.600 -0.045 0.000 1.339 185 M HN 0.370 nan 8.290 nan 0.000 0.409 186 N N 0.841 119.451 118.700 -0.151 0.000 2.205 186 N HA -0.188 4.554 4.740 0.003 0.000 0.186 186 N C 1.468 176.822 175.510 -0.260 0.000 1.015 186 N CA 1.194 54.136 53.050 -0.180 0.000 0.862 186 N CB -0.390 37.983 38.487 -0.189 0.000 0.986 186 N HN 0.399 nan 8.380 nan 0.000 0.429 187 K N 0.572 120.744 120.400 -0.380 0.000 2.442 187 K HA -0.049 4.273 4.320 0.003 0.000 0.198 187 K C 0.673 177.107 176.600 -0.276 0.000 1.042 187 K CA 0.491 56.444 56.287 -0.557 0.000 0.958 187 K CB 0.071 31.914 32.500 -1.096 0.000 0.766 187 K HN 0.127 nan 8.250 nan 0.000 0.474 188 L N -0.467 120.738 121.223 -0.031 0.000 2.791 188 L HA 0.240 4.582 4.340 0.003 0.000 0.239 188 L C 0.672 177.586 176.870 0.074 0.000 1.203 188 L CA 0.299 55.232 54.840 0.155 0.000 1.002 188 L CB 0.123 42.339 42.059 0.262 0.000 1.295 188 L HN 0.036 nan 8.230 nan 0.000 0.504 189 Q N -1.187 118.605 119.800 -0.014 0.000 2.210 189 Q HA 0.292 4.634 4.340 0.003 0.000 0.252 189 Q C 0.408 176.383 176.000 -0.041 0.000 0.811 189 Q CA -0.073 55.724 55.803 -0.009 0.000 0.953 189 Q CB 0.043 28.765 28.738 -0.027 0.000 1.136 189 Q HN 0.377 nan 8.270 nan 0.000 0.491 190 R N 1.274 121.705 120.500 -0.115 0.000 2.399 190 R HA 0.375 4.716 4.340 0.003 0.000 0.324 190 R C 0.858 177.142 176.300 -0.027 0.000 1.030 190 R CA 0.482 56.504 56.100 -0.130 0.000 0.984 190 R CB 0.689 30.732 30.300 -0.429 0.000 0.961 190 R HN 0.413 nan 8.270 nan 0.000 0.433 191 A N 4.554 127.391 122.820 0.029 0.000 1.859 191 A HA -0.185 4.136 4.320 0.003 0.000 0.217 191 A C 0.716 178.335 177.584 0.059 0.000 1.198 191 A CA 1.227 53.289 52.037 0.042 0.000 0.629 191 A CB -0.140 18.886 19.000 0.043 0.000 0.830 191 A HN 0.709 nan 8.150 nan 0.000 0.446 192 N N 0.258 119.019 118.700 0.103 0.000 2.485 192 N HA 0.229 4.971 4.740 0.003 0.000 0.243 192 N C -2.124 173.474 175.510 0.147 0.000 0.987 192 N CA -1.319 51.801 53.050 0.117 0.000 0.940 192 N CB 1.678 40.236 38.487 0.118 0.000 1.122 192 N HN 0.246 nan 8.380 nan 0.000 0.509 193 P HA -0.033 nan 4.420 nan 0.000 0.215 193 P C 0.084 177.436 177.300 0.085 0.000 1.157 193 P CA 1.203 64.295 63.100 -0.014 0.000 0.856 193 P CB 0.359 32.041 31.700 -0.031 0.000 0.786 194 D N -0.342 120.109 120.400 0.085 0.000 2.338 194 D HA -0.002 4.640 4.640 0.003 0.000 0.239 194 D C 0.293 176.651 176.300 0.097 0.000 1.095 194 D CA 0.241 54.291 54.000 0.084 0.000 0.888 194 D CB -0.921 39.916 40.800 0.062 0.000 0.899 194 D HN 0.209 nan 8.370 nan 0.000 0.525 195 D N -0.040 120.451 120.400 0.152 0.000 2.443 195 D HA -0.050 4.592 4.640 0.003 0.000 0.234 195 D C -1.249 175.069 176.300 0.029 0.000 1.172 195 D CA -1.036 53.021 54.000 0.095 0.000 0.878 195 D CB 1.029 41.905 40.800 0.125 0.000 1.204 195 D HN -0.061 nan 8.370 nan 0.000 0.453 196 P HA -0.091 nan 4.420 nan 0.000 0.216 196 P C 0.846 178.084 177.300 -0.104 0.000 1.153 196 P CA 1.512 64.585 63.100 -0.046 0.000 0.848 196 P CB -0.034 31.636 31.700 -0.050 0.000 0.787 197 A N -1.348 121.330 122.820 -0.236 0.000 2.084 197 A HA -0.211 4.111 4.320 0.003 0.000 0.221 197 A C 1.274 178.637 177.584 -0.368 0.000 1.161 197 A CA 1.496 53.309 52.037 -0.373 0.000 0.653 197 A CB -1.764 16.888 19.000 -0.581 0.000 0.802 197 A HN 0.217 nan 8.150 nan 0.000 0.457 198 Y N 0.286 120.566 120.300 -0.032 0.000 2.532 198 Y HA 0.097 4.648 4.550 0.003 0.000 0.283 198 Y C 1.398 177.276 175.900 -0.037 0.000 1.181 198 Y CA -0.752 57.320 58.100 -0.046 0.000 1.256 198 Y CB -0.208 38.212 38.460 -0.067 0.000 1.112 198 Y HN 0.323 nan 8.280 nan 0.000 0.521 199 D N 0.492 120.933 120.400 0.069 0.000 2.117 199 D HA -0.201 4.441 4.640 0.003 0.000 0.197 199 D C 1.945 178.275 176.300 0.050 0.000 0.987 199 D CA 1.440 55.471 54.000 0.051 0.000 0.829 199 D CB 0.185 40.998 40.800 0.023 0.000 0.961 199 D HN 0.378 nan 8.370 nan 0.000 0.460 200 E N 1.290 121.516 120.200 0.042 0.000 2.047 200 E HA -0.120 4.232 4.350 0.003 0.000 0.191 200 E C 1.726 178.354 176.600 0.047 0.000 0.987 200 E CA 0.978 57.400 56.400 0.036 0.000 0.799 200 E CB -0.198 29.515 29.700 0.021 0.000 0.752 200 E HN 0.184 nan 8.360 nan 0.000 0.449 201 N N 0.629 119.364 118.700 0.057 0.000 2.061 201 N HA -0.205 4.537 4.740 0.003 0.000 0.193 201 N C 1.676 177.204 175.510 0.030 0.000 1.030 201 N CA 1.669 54.734 53.050 0.025 0.000 0.856 201 N CB -0.236 38.250 38.487 -0.002 0.000 1.023 201 N HN 0.236 nan 8.380 nan 0.000 0.424 202 K N 0.642 121.068 120.400 0.043 0.000 2.097 202 K HA -0.017 4.305 4.320 0.003 0.000 0.205 202 K C 2.203 178.884 176.600 0.136 0.000 1.050 202 K CA 0.450 56.793 56.287 0.092 0.000 0.938 202 K CB 0.016 32.559 32.500 0.073 0.000 0.718 202 K HN 0.049 nan 8.250 nan 0.000 0.442 203 R N 1.355 121.907 120.500 0.088 0.000 2.075 203 R HA -0.136 4.206 4.340 0.003 0.000 0.232 203 R C 2.188 178.529 176.300 0.068 0.000 1.126 203 R CA 1.629 57.770 56.100 0.069 0.000 0.963 203 R CB -0.058 30.269 30.300 0.045 0.000 0.858 203 R HN 0.151 nan 8.270 nan 0.000 0.435 204 Q N -0.403 119.442 119.800 0.074 0.000 2.172 204 Q HA -0.103 4.239 4.340 0.003 0.000 0.200 204 Q C 1.742 177.802 176.000 0.099 0.000 0.964 204 Q CA 1.282 57.123 55.803 0.063 0.000 0.855 204 Q CB -0.487 28.279 28.738 0.048 0.000 0.918 204 Q HN 0.236 nan 8.270 nan 0.000 0.444 205 F N 0.608 120.529 119.950 -0.049 0.000 2.102 205 F HA -0.156 4.372 4.527 0.003 0.000 0.298 205 F C 1.938 177.706 175.800 -0.053 0.000 1.105 205 F CA 1.617 59.578 58.000 -0.066 0.000 1.239 205 F CB -0.377 38.593 39.000 -0.050 0.000 0.991 205 F HN 0.143 nan 8.300 nan 0.000 0.474 206 Q N 0.294 120.112 119.800 0.030 0.000 2.170 206 Q HA -0.184 4.158 4.340 0.003 0.000 0.203 206 Q C 2.273 178.230 176.000 -0.072 0.000 0.976 206 Q CA 1.647 57.420 55.803 -0.050 0.000 0.858 206 Q CB -0.483 28.272 28.738 0.029 0.000 0.907 206 Q HN 0.574 nan 8.270 nan 0.000 0.433 207 E N -0.060 120.114 120.200 -0.042 0.000 2.072 207 E HA -0.176 4.176 4.350 0.003 0.000 0.190 207 E C 0.833 177.381 176.600 -0.086 0.000 0.982 207 E CA 1.027 57.401 56.400 -0.045 0.000 0.803 207 E CB 0.171 29.860 29.700 -0.019 0.000 0.755 207 E HN 0.348 nan 8.360 nan 0.000 0.453 208 D N 0.467 120.790 120.400 -0.129 0.000 2.149 208 D HA -0.100 4.542 4.640 0.003 0.000 0.201 208 D C 2.086 178.220 176.300 -0.277 0.000 0.972 208 D CA 0.700 54.585 54.000 -0.191 0.000 0.835 208 D CB -0.063 40.612 40.800 -0.207 0.000 0.966 208 D HN 0.297 nan 8.370 nan 0.000 0.476 209 I N 0.994 121.355 120.570 -0.349 0.000 2.286 209 I HA -0.217 3.955 4.170 0.003 0.000 0.248 209 I C 2.515 178.549 176.117 -0.138 0.000 1.115 209 I CA 0.940 62.048 61.300 -0.321 0.000 1.392 209 I CB -0.098 37.696 38.000 -0.342 0.000 1.065 209 I HN -0.103 nan 8.210 nan 0.000 0.418 210 K N 0.838 121.177 120.400 -0.100 0.000 2.057 210 K HA -0.141 4.181 4.320 0.003 0.000 0.207 210 K C 2.135 178.724 176.600 -0.018 0.000 1.049 210 K CA 1.320 57.581 56.287 -0.043 0.000 0.931 210 K CB 0.024 32.505 32.500 -0.032 0.000 0.714 210 K HN 0.137 nan 8.250 nan 0.000 0.440 211 V N 1.667 121.564 119.914 -0.028 0.000 2.343 211 V HA -0.293 3.829 4.120 0.003 0.000 0.247 211 V C 2.398 178.553 176.094 0.102 0.000 1.051 211 V CA 1.743 64.056 62.300 0.022 0.000 1.036 211 V CB -0.351 31.471 31.823 -0.002 0.000 0.654 211 V HN 0.375 nan 8.190 nan 0.000 0.451 212 M N -0.319 119.314 119.600 0.055 0.000 2.067 212 M HA -0.174 4.308 4.480 0.003 0.000 0.260 212 M C 2.207 178.630 176.300 0.204 0.000 1.069 212 M CA 1.821 57.252 55.300 0.218 0.000 1.117 212 M CB -0.742 31.863 32.600 0.009 0.000 1.334 212 M HN 0.362 nan 8.290 nan 0.000 0.407 213 N N 0.561 119.311 118.700 0.084 0.000 2.205 213 N HA -0.160 4.582 4.740 0.003 0.000 0.186 213 N C 1.101 176.613 175.510 0.004 0.000 1.015 213 N CA 1.360 54.432 53.050 0.036 0.000 0.862 213 N CB -0.322 38.172 38.487 0.011 0.000 0.986 213 N HN 0.329 nan 8.380 nan 0.000 0.429 214 D N 0.744 121.155 120.400 0.019 0.000 2.178 214 D HA -0.088 4.554 4.640 0.003 0.000 0.202 214 D C 1.983 178.267 176.300 -0.026 0.000 0.974 214 D CA 0.259 54.258 54.000 -0.001 0.000 0.841 214 D CB -0.130 40.679 40.800 0.015 0.000 0.953 214 D HN 0.160 nan 8.370 nan 0.000 0.478 215 L N 0.333 121.553 121.223 -0.004 0.000 2.072 215 L HA -0.105 4.237 4.340 0.003 0.000 0.205 215 L C 2.192 178.894 176.870 -0.280 0.000 1.079 215 L CA 1.007 55.771 54.840 -0.127 0.000 0.752 215 L CB -0.272 41.727 42.059 -0.100 0.000 0.906 215 L HN -0.145 nan 8.230 nan 0.000 0.436 216 V N -0.035 119.763 119.914 -0.194 0.000 2.282 216 V HA -0.361 3.761 4.120 0.003 0.000 0.249 216 V C 2.286 178.257 176.094 -0.206 0.000 1.057 216 V CA 2.052 64.216 62.300 -0.226 0.000 1.032 216 V CB -0.943 30.805 31.823 -0.125 0.000 0.645 216 V HN 0.448 nan 8.190 nan 0.000 0.447 217 D N 0.083 120.400 120.400 -0.139 0.000 2.133 217 D HA -0.203 4.438 4.640 0.003 0.000 0.192 217 D C 2.231 178.450 176.300 -0.135 0.000 1.001 217 D CA 1.544 55.477 54.000 -0.111 0.000 0.844 217 D CB -0.293 40.464 40.800 -0.072 0.000 0.944 217 D HN 0.466 nan 8.370 nan 0.000 0.447 218 K N -0.004 120.291 120.400 -0.176 0.000 2.097 218 K HA -0.044 4.277 4.320 0.003 0.000 0.206 218 K C 2.369 178.799 176.600 -0.284 0.000 1.049 218 K CA 0.566 56.739 56.287 -0.190 0.000 0.933 218 K CB -0.050 32.335 32.500 -0.192 0.000 0.717 218 K HN 0.199 nan 8.250 nan 0.000 0.442 219 I N 1.040 121.333 120.570 -0.461 0.000 2.202 219 I HA -0.271 3.901 4.170 0.003 0.000 0.242 219 I C 2.244 178.242 176.117 -0.197 0.000 1.091 219 I CA 1.205 62.224 61.300 -0.469 0.000 1.368 219 I CB -0.234 37.391 38.000 -0.626 0.000 1.058 219 I HN 0.111 nan 8.210 nan 0.000 0.410 220 I N 0.826 121.300 120.570 -0.160 0.000 2.226 220 I HA -0.293 3.879 4.170 0.003 0.000 0.245 220 I C 2.799 178.880 176.117 -0.061 0.000 1.100 220 I CA 1.391 62.641 61.300 -0.083 0.000 1.374 220 I CB -0.543 37.411 38.000 -0.076 0.000 1.057 220 I HN 0.198 nan 8.210 nan 0.000 0.413 221 A N 0.439 123.217 122.820 -0.070 0.000 1.898 221 A HA -0.250 4.072 4.320 0.003 0.000 0.216 221 A C 1.923 179.493 177.584 -0.024 0.000 1.181 221 A CA 2.123 54.134 52.037 -0.043 0.000 0.620 221 A CB -0.717 18.258 19.000 -0.042 0.000 0.819 221 A HN 0.327 nan 8.150 nan 0.000 0.442 222 D N -1.214 119.175 120.400 -0.018 0.000 2.182 222 D HA -0.147 4.495 4.640 0.003 0.000 0.201 222 D C 2.153 178.464 176.300 0.019 0.000 0.986 222 D CA 1.326 55.339 54.000 0.023 0.000 0.847 222 D CB -0.009 40.848 40.800 0.095 0.000 0.942 222 D HN 0.316 nan 8.370 nan 0.000 0.467 223 R N 0.947 121.452 120.500 0.008 0.000 2.073 223 R HA 0.019 4.361 4.340 0.003 0.000 0.229 223 R C 1.840 178.138 176.300 -0.002 0.000 1.120 223 R CA 1.330 57.436 56.100 0.010 0.000 0.967 223 R CB -0.237 30.071 30.300 0.014 0.000 0.862 223 R HN 0.020 nan 8.270 nan 0.000 0.436 224 K N -0.294 120.100 120.400 -0.010 0.000 2.032 224 K HA -0.094 4.228 4.320 0.003 0.000 0.209 224 K C 1.641 178.235 176.600 -0.011 0.000 1.048 224 K CA 1.632 57.911 56.287 -0.013 0.000 0.927 224 K CB -0.316 32.174 32.500 -0.017 0.000 0.712 224 K HN 0.232 nan 8.250 nan 0.000 0.441 225 A N 0.655 123.470 122.820 -0.008 0.000 2.225 225 A HA -0.061 4.261 4.320 0.003 0.000 0.215 225 A C 0.971 178.551 177.584 -0.006 0.000 1.164 225 A CA 1.334 53.367 52.037 -0.007 0.000 0.710 225 A CB -0.436 18.561 19.000 -0.005 0.000 0.780 225 A HN 0.493 nan 8.150 nan 0.000 0.473 226 S N -3.098 112.598 115.700 -0.005 0.000 4.112 226 S HA -0.208 4.264 4.470 0.003 0.000 0.602 226 S C 1.894 176.491 174.600 -0.005 0.000 1.939 226 S CA 2.458 60.654 58.200 -0.006 0.000 4.230 226 S CB -1.537 61.657 63.200 -0.011 0.000 0.245 226 S HN 2.340 nan 8.310 nan 0.000 0.530 227 G N 0.581 109.376 108.800 -0.008 0.000 2.358 227 G HA2 -0.226 3.736 3.960 0.003 0.000 0.224 227 G HA3 -0.226 3.736 3.960 0.003 0.000 0.224 227 G C -0.259 174.635 174.900 -0.009 0.000 1.073 227 G CA 0.892 45.987 45.100 -0.008 0.000 0.635 227 G HN 0.859 nan 8.290 nan 0.000 0.509 228 E N -0.033 120.163 120.200 -0.008 0.000 2.433 228 E HA 0.516 4.868 4.350 0.003 0.000 0.273 228 E C -0.650 175.942 176.600 -0.014 0.000 0.950 228 E CA -0.872 55.522 56.400 -0.009 0.000 0.796 228 E CB 1.020 30.717 29.700 -0.004 0.000 1.330 228 E HN 0.453 nan 8.360 nan 0.000 0.455 229 Q N 0.564 120.354 119.800 -0.017 0.000 2.323 229 Q HA 0.445 4.786 4.340 0.003 0.000 0.257 229 Q C -0.657 175.331 176.000 -0.021 0.000 1.022 229 Q CA -0.168 55.621 55.803 -0.023 0.000 0.919 229 Q CB 1.111 29.834 28.738 -0.026 0.000 1.220 229 Q HN 0.088 nan 8.270 nan 0.000 0.427 230 S N 1.736 117.422 115.700 -0.024 0.000 2.537 230 S HA 0.399 4.871 4.470 0.003 0.000 0.301 230 S C -1.020 173.558 174.600 -0.037 0.000 1.092 230 S CA -0.709 57.480 58.200 -0.019 0.000 1.048 230 S CB 1.137 64.334 63.200 -0.005 0.000 1.053 230 S HN 0.693 nan 8.310 nan 0.000 0.501 231 D N 1.954 122.339 120.400 -0.026 0.000 2.621 231 D HA 0.330 4.971 4.640 0.003 0.000 0.274 231 D C -1.171 175.148 176.300 0.033 0.000 1.215 231 D CA -0.411 53.571 54.000 -0.031 0.000 0.810 231 D CB 0.108 40.882 40.800 -0.044 0.000 1.248 231 D HN 0.562 nan 8.370 nan 0.000 0.517 232 D N -0.304 120.129 120.400 0.055 0.000 2.801 232 D HA 0.142 4.784 4.640 0.003 0.000 0.277 232 D C 1.098 177.418 176.300 0.033 0.000 1.125 232 D CA -0.754 53.289 54.000 0.073 0.000 1.102 232 D CB 0.314 41.139 40.800 0.042 0.000 1.400 232 D HN 0.032 nan 8.370 nan 0.000 0.601 233 L N -0.429 120.664 121.223 -0.216 0.000 2.042 233 L HA -0.024 4.318 4.340 0.003 0.000 0.210 233 L C 1.954 178.629 176.870 -0.325 0.000 1.076 233 L CA 1.525 56.107 54.840 -0.430 0.000 0.749 233 L CB -0.872 40.721 42.059 -0.777 0.000 0.893 233 L HN 0.560 nan 8.230 nan 0.000 0.432 234 L N -1.049 119.980 121.223 -0.324 0.000 2.005 234 L HA -0.173 4.169 4.340 0.003 0.000 0.207 234 L C 2.393 179.233 176.870 -0.050 0.000 1.072 234 L CA 2.476 57.250 54.840 -0.111 0.000 0.744 234 L CB -1.237 40.842 42.059 0.033 0.000 0.895 234 L HN 0.374 nan 8.230 nan 0.000 0.433 235 T N -1.128 113.394 114.554 -0.052 0.000 2.620 235 T HA -0.327 4.025 4.350 0.003 0.000 0.267 235 T C 1.755 176.378 174.700 -0.128 0.000 1.044 235 T CA 2.286 64.334 62.100 -0.087 0.000 1.161 235 T CB -0.753 68.044 68.868 -0.118 0.000 0.862 235 T HN 0.519 nan 8.240 nan 0.000 0.438 236 H N 0.344 119.336 119.070 -0.129 0.000 2.421 236 H HA 0.131 4.689 4.556 0.003 0.000 0.298 236 H C 2.368 177.630 175.328 -0.111 0.000 1.087 236 H CA 1.270 57.242 56.048 -0.128 0.000 1.330 236 H CB -0.317 29.342 29.762 -0.171 0.000 1.388 236 H HN 0.292 nan 8.280 nan 0.000 0.526 237 M N -0.301 119.296 119.600 -0.004 0.000 2.067 237 M HA -0.158 4.324 4.480 0.003 0.000 0.260 237 M C 1.814 178.109 176.300 -0.010 0.000 1.069 237 M CA 1.626 56.917 55.300 -0.015 0.000 1.117 237 M CB -0.262 32.332 32.600 -0.010 0.000 1.334 237 M HN 0.227 nan 8.290 nan 0.000 0.407 238 L N -0.854 120.357 121.223 -0.020 0.000 2.240 238 L HA -0.089 4.253 4.340 0.003 0.000 0.211 238 L C 1.576 178.424 176.870 -0.036 0.000 1.106 238 L CA 1.018 55.844 54.840 -0.023 0.000 0.793 238 L CB -0.486 41.560 42.059 -0.022 0.000 0.927 238 L HN 0.395 nan 8.230 nan 0.000 0.446 239 N N -0.819 117.844 118.700 -0.062 0.000 2.407 239 N HA 0.034 4.776 4.740 0.003 0.000 0.182 239 N C 1.920 177.388 175.510 -0.071 0.000 1.079 239 N CA 0.431 53.434 53.050 -0.077 0.000 0.882 239 N CB 0.173 38.588 38.487 -0.120 0.000 1.106 239 N HN 0.226 nan 8.380 nan 0.000 0.461 240 G N 1.945 110.708 108.800 -0.060 0.000 2.833 240 G HA2 -0.335 3.627 3.960 0.003 0.000 0.226 240 G HA3 -0.335 3.627 3.960 0.003 0.000 0.226 240 G C -0.089 174.798 174.900 -0.021 0.000 1.228 240 G CA 1.100 46.182 45.100 -0.030 0.000 0.779 240 G HN 0.323 nan 8.290 nan 0.000 0.651 241 K N -0.320 120.073 120.400 -0.011 0.000 6.265 241 K HA -0.121 4.200 4.320 0.003 0.000 0.828 241 K C -0.819 175.782 176.600 0.001 0.000 2.300 241 K CA 0.353 56.637 56.287 -0.006 0.000 1.674 241 K CB -0.437 32.055 32.500 -0.013 0.000 2.471 241 K HN 0.515 nan 8.250 nan 0.000 0.229 242 D N 3.840 124.245 120.400 0.007 0.000 2.533 242 D HA -0.006 4.636 4.640 0.003 0.000 0.236 242 D C -1.200 175.107 176.300 0.011 0.000 1.137 242 D CA -1.471 52.536 54.000 0.012 0.000 0.867 242 D CB 0.886 41.698 40.800 0.020 0.000 1.170 242 D HN 0.105 nan 8.370 nan 0.000 0.474 243 P HA -0.208 nan 4.420 nan 0.000 0.214 243 P C -0.124 177.185 177.300 0.015 0.000 1.164 243 P CA 1.722 64.830 63.100 0.014 0.000 0.942 243 P CB 0.101 31.813 31.700 0.019 0.000 0.791 244 E N -2.022 118.191 120.200 0.020 0.000 2.622 244 E HA 0.269 4.621 4.350 0.003 0.000 0.255 244 E C 1.342 177.953 176.600 0.020 0.000 1.313 244 E CA 0.522 56.935 56.400 0.021 0.000 1.011 244 E CB -0.739 28.977 29.700 0.026 0.000 1.173 244 E HN 0.338 nan 8.360 nan 0.000 0.601 245 T N -2.753 111.813 114.554 0.020 0.000 12.278 245 T HA -0.341 4.011 4.350 0.003 0.000 0.418 245 T C 1.525 176.233 174.700 0.015 0.000 1.446 245 T CA 2.597 64.709 62.100 0.020 0.000 2.394 245 T CB -2.211 66.672 68.868 0.025 0.000 2.852 245 T HN 1.958 nan 8.240 nan 0.000 0.835 246 G N 1.887 110.695 108.800 0.012 0.000 2.136 246 G HA2 -0.171 3.791 3.960 0.003 0.000 0.242 246 G HA3 -0.171 3.791 3.960 0.003 0.000 0.242 246 G C -0.342 174.561 174.900 0.005 0.000 0.989 246 G CA 0.819 45.923 45.100 0.007 0.000 0.682 246 G HN 1.130 nan 8.290 nan 0.000 0.522 247 E N 0.469 120.675 120.200 0.010 0.000 2.212 247 E HA 0.565 4.917 4.350 0.003 0.000 0.270 247 E C -2.253 174.353 176.600 0.010 0.000 0.956 247 E CA -2.011 54.395 56.400 0.010 0.000 0.825 247 E CB 2.250 31.960 29.700 0.017 0.000 1.167 247 E HN 0.221 nan 8.360 nan 0.000 0.400 248 P HA 0.197 nan 4.420 nan 0.000 0.306 248 P C -0.536 176.775 177.300 0.018 0.000 1.309 248 P CA -0.629 62.475 63.100 0.007 0.000 0.759 248 P CB 0.646 32.345 31.700 -0.002 0.000 1.314 249 L N 0.593 121.829 121.223 0.021 0.000 2.426 249 L HA 0.127 4.469 4.340 0.003 0.000 0.271 249 L C 0.767 177.658 176.870 0.035 0.000 1.169 249 L CA -0.164 54.698 54.840 0.037 0.000 0.836 249 L CB -0.183 41.902 42.059 0.043 0.000 1.112 249 L HN 0.490 nan 8.230 nan 0.000 0.465 250 D N 0.500 120.927 120.400 0.046 0.000 2.357 250 D HA -0.014 4.628 4.640 0.003 0.000 0.242 250 D C 0.420 176.737 176.300 0.028 0.000 1.153 250 D CA -0.465 53.558 54.000 0.038 0.000 0.918 250 D CB 0.778 41.607 40.800 0.049 0.000 1.181 250 D HN 0.392 nan 8.370 nan 0.000 0.435 251 D N 0.269 120.675 120.400 0.010 0.000 2.123 251 D HA -0.208 4.434 4.640 0.003 0.000 0.196 251 D C 1.506 177.781 176.300 -0.041 0.000 0.992 251 D CA 1.244 55.236 54.000 -0.013 0.000 0.833 251 D CB -0.205 40.584 40.800 -0.019 0.000 0.954 251 D HN 0.772 nan 8.370 nan 0.000 0.455 252 E N 0.145 120.321 120.200 -0.040 0.000 2.153 252 E HA -0.168 4.183 4.350 0.003 0.000 0.194 252 E C 1.896 178.425 176.600 -0.119 0.000 0.988 252 E CA 0.632 56.962 56.400 -0.118 0.000 0.811 252 E CB 0.079 29.755 29.700 -0.040 0.000 0.746 252 E HN 0.178 nan 8.360 nan 0.000 0.466 253 N N 0.544 119.283 118.700 0.066 0.000 2.135 253 N HA -0.127 4.614 4.740 0.003 0.000 0.186 253 N C 2.087 177.676 175.510 0.132 0.000 1.027 253 N CA 0.925 54.088 53.050 0.188 0.000 0.849 253 N CB -0.058 38.534 38.487 0.176 0.000 1.002 253 N HN 0.177 nan 8.380 nan 0.000 0.425 254 I N 1.453 122.062 120.570 0.064 0.000 2.145 254 I HA -0.316 3.856 4.170 0.003 0.000 0.244 254 I C 2.599 178.742 176.117 0.042 0.000 1.075 254 I CA 1.283 62.615 61.300 0.054 0.000 1.332 254 I CB -0.238 37.775 38.000 0.023 0.000 1.033 254 I HN 0.172 nan 8.210 nan 0.000 0.410 255 R N -0.460 120.016 120.500 -0.040 0.000 2.091 255 R HA -0.213 4.129 4.340 0.003 0.000 0.238 255 R C 2.385 178.668 176.300 -0.027 0.000 1.136 255 R CA 1.723 57.767 56.100 -0.093 0.000 0.959 255 R CB -0.537 29.635 30.300 -0.213 0.000 0.856 255 R HN 0.307 nan 8.270 nan 0.000 0.437 256 Y N 1.286 121.621 120.300 0.058 0.000 2.224 256 Y HA -0.195 4.356 4.550 0.003 0.000 0.289 256 Y C 2.611 178.536 175.900 0.041 0.000 1.146 256 Y CA 1.017 59.149 58.100 0.054 0.000 1.182 256 Y CB -0.377 38.126 38.460 0.071 0.000 0.983 256 Y HN 0.061 nan 8.280 nan 0.000 0.524 257 Q N -0.156 119.797 119.800 0.255 0.000 2.119 257 Q HA -0.114 4.228 4.340 0.003 0.000 0.201 257 Q C 2.433 178.640 176.000 0.345 0.000 0.972 257 Q CA 1.292 57.278 55.803 0.305 0.000 0.847 257 Q CB -0.463 28.449 28.738 0.292 0.000 0.903 257 Q HN 0.551 nan 8.270 nan 0.000 0.433 258 I N 0.439 121.142 120.570 0.221 0.000 2.179 258 I HA -0.275 3.897 4.170 0.003 0.000 0.242 258 I C 2.338 178.500 176.117 0.075 0.000 1.088 258 I CA 1.068 62.458 61.300 0.150 0.000 1.357 258 I CB -0.368 37.597 38.000 -0.058 0.000 1.051 258 I HN 0.087 nan 8.210 nan 0.000 0.409 259 I N 0.506 121.116 120.570 0.065 0.000 2.208 259 I HA -0.292 3.880 4.170 0.003 0.000 0.245 259 I C 2.585 178.610 176.117 -0.153 0.000 1.097 259 I CA 1.624 62.974 61.300 0.083 0.000 1.363 259 I CB -0.428 37.686 38.000 0.191 0.000 1.051 259 I HN 0.265 nan 8.210 nan 0.000 0.413 260 T N 0.504 114.837 114.554 -0.368 0.000 2.652 260 T HA -0.197 4.155 4.350 0.003 0.000 0.267 260 T C 1.638 176.148 174.700 -0.317 0.000 1.039 260 T CA 1.693 63.301 62.100 -0.820 0.000 1.153 260 T CB -0.429 68.181 68.868 -0.431 0.000 0.863 260 T HN 0.154 nan 8.240 nan 0.000 0.428 261 F N 0.721 120.671 119.950 -0.001 0.000 2.259 261 F HA 0.174 4.703 4.527 0.003 0.000 0.298 261 F C 2.063 177.993 175.800 0.217 0.000 1.088 261 F CA 0.488 58.579 58.000 0.153 0.000 1.358 261 F CB -0.462 38.686 39.000 0.246 0.000 1.040 261 F HN 0.067 nan 8.300 nan 0.000 0.505 262 L N -0.544 120.888 121.223 0.349 0.000 2.027 262 L HA -0.222 4.120 4.340 0.003 0.000 0.206 262 L C 2.256 179.380 176.870 0.423 0.000 1.074 262 L CA 1.378 56.401 54.840 0.306 0.000 0.745 262 L CB -0.601 41.543 42.059 0.141 0.000 0.898 262 L HN 0.100 nan 8.230 nan 0.000 0.433 263 I N -0.292 120.504 120.570 0.378 0.000 2.141 263 I HA -0.211 3.961 4.170 0.003 0.000 0.236 263 I C 2.717 178.975 176.117 0.235 0.000 1.071 263 I CA 1.170 62.716 61.300 0.410 0.000 1.345 263 I CB -0.496 37.791 38.000 0.478 0.000 1.066 263 I HN 0.140 nan 8.210 nan 0.000 0.406 264 A N 0.683 123.604 122.820 0.170 0.000 2.070 264 A HA -0.065 4.257 4.320 0.003 0.000 0.220 264 A C 2.174 179.825 177.584 0.112 0.000 1.159 264 A CA 1.632 53.728 52.037 0.097 0.000 0.656 264 A CB -1.149 17.912 19.000 0.102 0.000 0.800 264 A HN 0.520 nan 8.150 nan 0.000 0.453 265 G N -1.809 107.087 108.800 0.160 0.000 3.088 265 G HA2 0.242 4.204 3.960 0.003 0.000 0.212 265 G HA3 0.242 4.204 3.960 0.003 0.000 0.212 265 G C 0.783 175.867 174.900 0.307 0.000 1.173 265 G CA 1.096 46.317 45.100 0.202 0.000 0.779 265 G HN 0.920 nan 8.290 nan 0.000 0.540 266 H N -2.652 116.526 119.070 0.180 0.000 3.051 266 H HA 0.156 4.714 4.556 0.003 0.000 0.218 266 H C 1.735 177.144 175.328 0.136 0.000 0.898 266 H CA 0.758 56.904 56.048 0.165 0.000 0.989 266 H CB -0.048 29.781 29.762 0.113 0.000 1.343 266 H HN 0.100 nan 8.280 nan 0.000 0.499 267 E N 1.852 121.549 120.200 -0.838 0.000 2.051 267 E HA -0.139 4.213 4.350 0.003 0.000 0.192 267 E C 2.023 178.519 176.600 -0.172 0.000 0.991 267 E CA 3.003 59.007 56.400 -0.660 0.000 0.799 267 E CB -0.495 28.930 29.700 -0.458 0.000 0.748 267 E HN 0.643 nan 8.360 nan 0.000 0.449 268 T N -2.949 111.579 114.554 -0.045 0.000 2.985 268 T HA -0.019 4.333 4.350 0.003 0.000 0.266 268 T C 1.890 176.669 174.700 0.130 0.000 1.076 268 T CA 1.303 63.443 62.100 0.067 0.000 1.135 268 T CB -0.606 68.327 68.868 0.108 0.000 0.890 268 T HN 0.084 nan 8.240 nan 0.000 0.480 269 T N 1.840 116.484 114.554 0.150 0.000 2.904 269 T HA -0.025 4.327 4.350 0.003 0.000 0.267 269 T C 2.269 177.069 174.700 0.166 0.000 1.059 269 T CA 1.200 63.418 62.100 0.197 0.000 1.137 269 T CB -0.467 68.547 68.868 0.243 0.000 0.879 269 T HN 0.507 nan 8.240 nan 0.000 0.467 270 S N 1.022 116.798 115.700 0.126 0.000 2.356 270 S HA -0.048 4.424 4.470 0.003 0.000 0.223 270 S C 2.423 177.075 174.600 0.087 0.000 1.032 270 S CA 1.702 59.968 58.200 0.110 0.000 1.005 270 S CB -0.923 62.333 63.200 0.094 0.000 0.867 270 S HN 0.559 nan 8.310 nan 0.000 0.449 271 G N 1.810 110.657 108.800 0.079 0.000 2.446 271 G HA2 -0.163 3.798 3.960 0.003 0.000 0.217 271 G HA3 -0.163 3.798 3.960 0.003 0.000 0.217 271 G C 1.402 176.442 174.900 0.232 0.000 1.168 271 G CA 1.147 46.297 45.100 0.083 0.000 0.771 271 G HN 0.530 nan 8.290 nan 0.000 0.551 272 L N 0.536 121.926 121.223 0.278 0.000 1.970 272 L HA -0.010 4.332 4.340 0.003 0.000 0.212 272 L C 2.741 179.789 176.870 0.297 0.000 1.071 272 L CA 1.645 56.683 54.840 0.330 0.000 0.751 272 L CB -0.664 41.548 42.059 0.256 0.000 0.889 272 L HN 0.218 nan 8.230 nan 0.000 0.432 273 L N -0.762 120.590 121.223 0.215 0.000 2.042 273 L HA -0.249 4.093 4.340 0.003 0.000 0.210 273 L C 2.487 179.468 176.870 0.185 0.000 1.076 273 L CA 1.567 56.520 54.840 0.187 0.000 0.749 273 L CB -0.624 41.527 42.059 0.154 0.000 0.893 273 L HN 0.354 nan 8.230 nan 0.000 0.432 274 S N -0.522 115.262 115.700 0.140 0.000 2.356 274 S HA -0.137 4.335 4.470 0.003 0.000 0.223 274 S C 1.772 176.438 174.600 0.110 0.000 1.032 274 S CA 1.185 59.457 58.200 0.120 0.000 1.005 274 S CB -0.427 62.747 63.200 -0.044 0.000 0.867 274 S HN 0.198 nan 8.310 nan 0.000 0.449 275 F N 2.157 122.151 119.950 0.074 0.000 2.134 275 F HA -0.032 4.496 4.527 0.002 0.000 0.299 275 F C 2.639 178.500 175.800 0.101 0.000 1.097 275 F CA 0.458 58.456 58.000 -0.004 0.000 1.264 275 F CB -1.110 37.970 39.000 0.133 0.000 1.001 275 F HN 0.175 nan 8.300 nan 0.000 0.479 276 A N -0.321 122.737 122.820 0.397 0.000 1.883 276 A HA -0.202 4.119 4.320 0.003 0.000 0.217 276 A C 2.164 179.853 177.584 0.176 0.000 1.186 276 A CA 1.752 53.978 52.037 0.315 0.000 0.624 276 A CB -1.160 18.004 19.000 0.273 0.000 0.822 276 A HN 0.338 nan 8.150 nan 0.000 0.444 277 L N -1.850 119.473 121.223 0.167 0.000 2.093 277 L HA -0.088 4.253 4.340 0.003 0.000 0.208 277 L C 2.294 179.231 176.870 0.111 0.000 1.085 277 L CA 2.069 56.974 54.840 0.108 0.000 0.755 277 L CB -0.750 41.373 42.059 0.108 0.000 0.904 277 L HN 0.560 nan 8.230 nan 0.000 0.435 278 Y N -0.540 119.670 120.300 -0.149 0.000 2.070 278 Y HA -0.327 4.225 4.550 0.002 0.000 0.280 278 Y C 2.137 177.788 175.900 -0.415 0.000 1.148 278 Y CA 2.017 59.747 58.100 -0.617 0.000 1.125 278 Y CB -0.660 37.199 38.460 -1.002 0.000 0.975 278 Y HN 0.164 nan 8.280 nan 0.000 0.492 279 F N 0.160 119.942 119.950 -0.281 0.000 2.373 279 F HA -0.198 4.330 4.527 0.001 0.000 0.300 279 F C 2.064 177.498 175.800 -0.609 0.000 1.080 279 F CA 0.998 58.585 58.000 -0.688 0.000 1.417 279 F CB -0.676 37.492 39.000 -1.388 0.000 1.070 279 F HN 0.158 nan 8.300 nan 0.000 0.546 280 L N -0.594 120.525 121.223 -0.173 0.000 2.127 280 L HA -0.075 4.267 4.340 0.003 0.000 0.203 280 L C 2.424 179.274 176.870 -0.033 0.000 1.080 280 L CA 0.988 55.808 54.840 -0.034 0.000 0.768 280 L CB -0.730 41.350 42.059 0.036 0.000 0.924 280 L HN 0.106 nan 8.230 nan 0.000 0.444 281 V N -3.640 116.228 119.914 -0.076 0.000 3.041 281 V HA -0.038 4.084 4.120 0.003 0.000 0.260 281 V C 2.047 178.070 176.094 -0.119 0.000 1.105 281 V CA 0.960 63.237 62.300 -0.038 0.000 1.125 281 V CB -0.553 31.297 31.823 0.044 0.000 0.730 281 V HN 0.266 nan 8.190 nan 0.000 0.479 282 K N 1.101 121.352 120.400 -0.248 0.000 2.400 282 K HA 0.218 4.540 4.320 0.003 0.000 0.194 282 K C 0.379 176.916 176.600 -0.105 0.000 1.033 282 K CA 0.285 56.428 56.287 -0.239 0.000 1.021 282 K CB -0.087 32.149 32.500 -0.440 0.000 0.808 282 K HN 0.566 nan 8.250 nan 0.000 0.505 283 N N 1.140 119.806 118.700 -0.057 0.000 2.765 283 N HA 0.143 4.885 4.740 0.003 0.000 0.277 283 N C -2.417 173.102 175.510 0.015 0.000 1.750 283 N CA -1.067 51.993 53.050 0.017 0.000 0.827 283 N CB 1.668 40.251 38.487 0.159 0.000 1.200 283 N HN -0.169 nan 8.380 nan 0.000 0.494 284 P HA -0.132 nan 4.420 nan 0.000 0.218 284 P C 0.802 178.132 177.300 0.049 0.000 1.146 284 P CA 1.438 64.511 63.100 -0.045 0.000 0.813 284 P CB 0.198 31.820 31.700 -0.131 0.000 0.778 285 H N -1.851 117.282 119.070 0.105 0.000 2.428 285 H HA -0.020 4.537 4.556 0.003 0.000 0.296 285 H C 1.774 177.176 175.328 0.123 0.000 1.062 285 H CA 0.321 56.426 56.048 0.095 0.000 1.350 285 H CB -0.353 29.454 29.762 0.075 0.000 1.403 285 H HN -0.091 nan 8.280 nan 0.000 0.533 286 V N 1.365 121.451 119.914 0.286 0.000 2.427 286 V HA -0.210 3.912 4.120 0.003 0.000 0.248 286 V C 2.374 178.673 176.094 0.342 0.000 1.051 286 V CA 0.931 63.444 62.300 0.353 0.000 1.048 286 V CB -0.406 31.687 31.823 0.450 0.000 0.666 286 V HN 0.355 nan 8.190 nan 0.000 0.456 287 L N 1.468 122.846 121.223 0.259 0.000 1.971 287 L HA -0.233 4.109 4.340 0.003 0.000 0.215 287 L C 2.533 179.535 176.870 0.220 0.000 1.072 287 L CA 2.797 57.778 54.840 0.234 0.000 0.758 287 L CB -1.292 40.882 42.059 0.192 0.000 0.889 287 L HN 0.686 nan 8.230 nan 0.000 0.433 288 Q N -1.667 118.242 119.800 0.182 0.000 2.403 288 Q HA -0.104 4.237 4.340 0.003 0.000 0.203 288 Q C 1.748 177.795 176.000 0.078 0.000 0.932 288 Q CA 0.255 56.140 55.803 0.136 0.000 0.945 288 Q CB -0.040 28.773 28.738 0.125 0.000 1.045 288 Q HN 0.304 nan 8.270 nan 0.000 0.511 289 K N 1.292 121.726 120.400 0.057 0.000 2.044 289 K HA 0.014 4.335 4.320 0.003 0.000 0.204 289 K C 1.904 178.441 176.600 -0.105 0.000 1.049 289 K CA 1.291 57.500 56.287 -0.131 0.000 0.945 289 K CB -0.221 32.085 32.500 -0.323 0.000 0.724 289 K HN 0.298 nan 8.250 nan 0.000 0.440 290 A N 1.061 123.973 122.820 0.153 0.000 1.898 290 A HA -0.051 4.271 4.320 0.003 0.000 0.216 290 A C 2.345 180.046 177.584 0.195 0.000 1.181 290 A CA 1.939 54.166 52.037 0.316 0.000 0.620 290 A CB -0.623 18.636 19.000 0.432 0.000 0.819 290 A HN 0.366 nan 8.150 nan 0.000 0.442 291 A N -0.070 122.852 122.820 0.171 0.000 1.908 291 A HA -0.213 4.109 4.320 0.003 0.000 0.218 291 A C 1.893 179.530 177.584 0.088 0.000 1.181 291 A CA 1.829 53.952 52.037 0.144 0.000 0.627 291 A CB -0.585 18.506 19.000 0.151 0.000 0.818 291 A HN 0.627 nan 8.150 nan 0.000 0.445 292 E N -0.767 119.468 120.200 0.059 0.000 2.110 292 E HA -0.219 4.133 4.350 0.003 0.000 0.193 292 E C 2.044 178.662 176.600 0.029 0.000 0.988 292 E CA 1.278 57.694 56.400 0.027 0.000 0.804 292 E CB -0.098 29.601 29.700 -0.001 0.000 0.745 292 E HN 0.833 nan 8.360 nan 0.000 0.458 293 E N 0.502 120.730 120.200 0.047 0.000 2.051 293 E HA -0.213 4.139 4.350 0.003 0.000 0.192 293 E C 2.050 178.692 176.600 0.070 0.000 0.991 293 E CA 1.030 57.469 56.400 0.065 0.000 0.799 293 E CB -0.085 29.684 29.700 0.116 0.000 0.748 293 E HN 0.227 nan 8.360 nan 0.000 0.449 294 A N 1.412 124.286 122.820 0.089 0.000 1.865 294 A HA -0.187 4.135 4.320 0.003 0.000 0.217 294 A C 2.474 180.083 177.584 0.043 0.000 1.191 294 A CA 2.250 54.335 52.037 0.081 0.000 0.623 294 A CB -1.120 17.946 19.000 0.110 0.000 0.826 294 A HN 0.448 nan 8.150 nan 0.000 0.444 295 A N -0.515 122.323 122.820 0.029 0.000 1.908 295 A HA -0.217 4.105 4.320 0.003 0.000 0.218 295 A C 2.285 179.870 177.584 0.002 0.000 1.181 295 A CA 2.039 54.075 52.037 -0.002 0.000 0.627 295 A CB -0.482 18.516 19.000 -0.004 0.000 0.818 295 A HN 0.599 nan 8.150 nan 0.000 0.445 296 R N -0.808 119.700 120.500 0.014 0.000 2.093 296 R HA -0.007 4.335 4.340 0.003 0.000 0.224 296 R C 1.867 178.179 176.300 0.019 0.000 1.101 296 R CA 1.465 57.573 56.100 0.013 0.000 0.979 296 R CB -0.234 30.075 30.300 0.015 0.000 0.877 296 R HN 0.300 nan 8.270 nan 0.000 0.441 297 V N 1.476 121.407 119.914 0.029 0.000 2.273 297 V HA -0.109 4.013 4.120 0.003 0.000 0.242 297 V C 1.348 177.462 176.094 0.032 0.000 1.035 297 V CA 1.166 63.485 62.300 0.033 0.000 1.013 297 V CB -0.215 31.633 31.823 0.042 0.000 0.652 297 V HN 0.246 nan 8.190 nan 0.000 0.452 298 L N 2.173 123.417 121.223 0.035 0.000 2.416 298 L HA 0.086 4.428 4.340 0.003 0.000 0.243 298 L C 1.485 178.369 176.870 0.024 0.000 1.373 298 L CA -0.128 54.736 54.840 0.040 0.000 1.227 298 L CB -0.259 41.832 42.059 0.054 0.000 1.428 298 L HN 0.312 nan 8.230 nan 0.000 0.425 299 V N -3.671 116.257 119.914 0.023 0.000 2.809 299 V HA -0.032 4.090 4.120 0.003 0.000 0.256 299 V C 0.852 176.956 176.094 0.018 0.000 1.080 299 V CA 0.831 63.139 62.300 0.013 0.000 1.102 299 V CB -0.430 31.401 31.823 0.013 0.000 0.705 299 V HN 0.446 nan 8.190 nan 0.000 0.475 300 D N 1.087 121.507 120.400 0.034 0.000 2.348 300 D HA 0.319 4.961 4.640 0.003 0.000 0.249 300 D C -1.742 174.590 176.300 0.053 0.000 1.110 300 D CA -1.938 52.087 54.000 0.041 0.000 0.967 300 D CB 1.191 42.021 40.800 0.050 0.000 1.139 300 D HN 0.114 nan 8.370 nan 0.000 0.466 301 P HA -0.052 nan 4.420 nan 0.000 0.221 301 P C -0.024 177.326 177.300 0.082 0.000 1.150 301 P CA 0.781 63.923 63.100 0.070 0.000 0.800 301 P CB 0.299 32.027 31.700 0.047 0.000 0.787 302 V N -5.087 114.871 119.914 0.073 0.000 2.656 302 V HA 0.607 4.729 4.120 0.003 0.000 0.307 302 V C -2.985 173.174 176.094 0.108 0.000 1.051 302 V CA -3.309 59.038 62.300 0.078 0.000 0.893 302 V CB 1.570 33.430 31.823 0.061 0.000 0.999 302 V HN -0.278 nan 8.190 nan 0.000 0.426 303 P HA 0.289 nan 4.420 nan 0.000 0.271 303 P C -0.002 177.465 177.300 0.279 0.000 1.216 303 P CA 0.223 63.422 63.100 0.166 0.000 0.771 303 P CB 0.743 32.533 31.700 0.150 0.000 0.864 304 S N 2.397 118.209 115.700 0.185 0.000 2.632 304 S HA 0.179 4.651 4.470 0.003 0.000 0.271 304 S C 0.951 175.533 174.600 -0.029 0.000 1.260 304 S CA -0.377 57.896 58.200 0.122 0.000 1.010 304 S CB 0.323 63.564 63.200 0.069 0.000 0.965 304 S HN 0.467 nan 8.310 nan 0.000 0.534 305 Y N 2.270 122.228 120.300 -0.569 0.000 2.081 305 Y HA -0.215 4.337 4.550 0.003 0.000 0.280 305 Y C 2.288 178.132 175.900 -0.094 0.000 1.163 305 Y CA 2.369 60.141 58.100 -0.548 0.000 1.135 305 Y CB -0.468 37.691 38.460 -0.502 0.000 0.970 305 Y HN 0.747 nan 8.280 nan 0.000 0.498 306 K N 0.342 120.804 120.400 0.103 0.000 2.127 306 K HA -0.268 4.054 4.320 0.003 0.000 0.208 306 K C 2.114 178.723 176.600 0.014 0.000 1.047 306 K CA 2.165 58.492 56.287 0.067 0.000 0.927 306 K CB -0.318 32.226 32.500 0.073 0.000 0.716 306 K HN 0.554 nan 8.250 nan 0.000 0.450 307 Q N -0.805 119.006 119.800 0.019 0.000 2.083 307 Q HA -0.064 4.278 4.340 0.003 0.000 0.198 307 Q C 1.958 177.960 176.000 0.003 0.000 0.969 307 Q CA 1.345 57.163 55.803 0.025 0.000 0.838 307 Q CB 0.089 28.858 28.738 0.050 0.000 0.900 307 Q HN 0.078 nan 8.270 nan 0.000 0.436 308 V N 1.382 121.282 119.914 -0.024 0.000 2.332 308 V HA -0.278 3.844 4.120 0.003 0.000 0.248 308 V C 2.079 178.119 176.094 -0.090 0.000 1.055 308 V CA 1.547 63.789 62.300 -0.096 0.000 1.038 308 V CB -0.548 31.113 31.823 -0.269 0.000 0.651 308 V HN 0.244 nan 8.190 nan 0.000 0.450 309 K N 0.891 121.235 120.400 -0.093 0.000 2.152 309 K HA -0.175 4.147 4.320 0.003 0.000 0.206 309 K C 1.988 178.583 176.600 -0.008 0.000 1.048 309 K CA 1.600 57.852 56.287 -0.057 0.000 0.933 309 K CB -0.421 32.038 32.500 -0.069 0.000 0.721 309 K HN 0.835 nan 8.250 nan 0.000 0.447 310 Q N 0.401 120.203 119.800 0.004 0.000 2.222 310 Q HA 0.129 4.471 4.340 0.003 0.000 0.206 310 Q C 0.153 176.175 176.000 0.038 0.000 0.877 310 Q CA -0.034 55.784 55.803 0.025 0.000 0.958 310 Q CB -0.080 28.675 28.738 0.029 0.000 1.075 310 Q HN 0.132 nan 8.270 nan 0.000 0.483 311 L N 2.014 123.257 121.223 0.032 0.000 2.423 311 L HA 0.177 4.519 4.340 0.003 0.000 0.249 311 L C 1.426 178.337 176.870 0.068 0.000 1.276 311 L CA -0.188 54.686 54.840 0.056 0.000 1.199 311 L CB 0.065 42.151 42.059 0.044 0.000 1.407 311 L HN 0.204 nan 8.230 nan 0.000 0.410 312 K N 0.831 121.283 120.400 0.086 0.000 2.002 312 K HA -0.236 4.086 4.320 0.003 0.000 0.209 312 K C 1.853 178.518 176.600 0.109 0.000 1.048 312 K CA 1.736 58.076 56.287 0.088 0.000 0.930 312 K CB -0.043 32.516 32.500 0.097 0.000 0.714 312 K HN 0.406 nan 8.250 nan 0.000 0.438 313 Y N 1.083 121.407 120.300 0.041 0.000 2.224 313 Y HA -0.215 4.337 4.550 0.002 0.000 0.289 313 Y C 1.887 177.823 175.900 0.060 0.000 1.146 313 Y CA 1.075 59.204 58.100 0.050 0.000 1.182 313 Y CB -0.141 38.353 38.460 0.056 0.000 0.983 313 Y HN -0.170 nan 8.280 nan 0.000 0.524 314 V N -0.099 119.884 119.914 0.115 0.000 2.332 314 V HA -0.323 3.799 4.120 0.003 0.000 0.248 314 V C 2.613 178.695 176.094 -0.020 0.000 1.055 314 V CA 1.995 64.331 62.300 0.060 0.000 1.038 314 V CB -1.580 30.306 31.823 0.105 0.000 0.651 314 V HN 0.625 nan 8.190 nan 0.000 0.450 315 G N -0.868 107.921 108.800 -0.019 0.000 2.440 315 G HA2 -0.305 3.657 3.960 0.003 0.000 0.218 315 G HA3 -0.305 3.657 3.960 0.003 0.000 0.218 315 G C 1.635 176.459 174.900 -0.127 0.000 1.154 315 G CA 1.255 46.331 45.100 -0.040 0.000 0.767 315 G HN 0.443 nan 8.290 nan 0.000 0.552 316 M N -0.122 119.364 119.600 -0.189 0.000 2.132 316 M HA -0.039 4.443 4.480 0.003 0.000 0.263 316 M C 2.696 178.794 176.300 -0.337 0.000 1.065 316 M CA 0.754 55.881 55.300 -0.288 0.000 1.122 316 M CB -0.233 32.216 32.600 -0.251 0.000 1.365 316 M HN 0.112 nan 8.290 nan 0.000 0.411 317 V N 0.928 120.649 119.914 -0.322 0.000 2.252 317 V HA -0.304 3.817 4.120 0.003 0.000 0.249 317 V C 2.261 178.390 176.094 0.057 0.000 1.056 317 V CA 1.912 64.151 62.300 -0.102 0.000 1.022 317 V CB -0.770 31.083 31.823 0.050 0.000 0.641 317 V HN 0.463 nan 8.190 nan 0.000 0.445 318 L N -0.032 121.206 121.223 0.025 0.000 1.994 318 L HA -0.178 4.164 4.340 0.003 0.000 0.208 318 L C 2.434 179.311 176.870 0.011 0.000 1.071 318 L CA 1.691 56.581 54.840 0.084 0.000 0.745 318 L CB -0.882 41.231 42.059 0.090 0.000 0.892 318 L HN 0.332 nan 8.230 nan 0.000 0.431 319 N N -0.187 118.393 118.700 -0.199 0.000 2.272 319 N HA -0.220 4.521 4.740 0.003 0.000 0.185 319 N C 1.804 177.005 175.510 -0.516 0.000 1.014 319 N CA 1.142 53.905 53.050 -0.478 0.000 0.870 319 N CB -0.111 37.646 38.487 -1.218 0.000 0.975 319 N HN 0.349 nan 8.380 nan 0.000 0.433 320 E N 0.433 120.449 120.200 -0.306 0.000 2.086 320 E HA 0.153 4.505 4.350 0.003 0.000 0.190 320 E C 1.754 178.351 176.600 -0.006 0.000 0.975 320 E CA 0.927 57.228 56.400 -0.164 0.000 0.813 320 E CB -0.268 29.124 29.700 -0.512 0.000 0.768 320 E HN 0.236 nan 8.360 nan 0.000 0.457 321 A N 0.728 123.703 122.820 0.258 0.000 1.898 321 A HA -0.094 4.228 4.320 0.003 0.000 0.216 321 A C 2.256 179.963 177.584 0.206 0.000 1.181 321 A CA 1.215 53.477 52.037 0.376 0.000 0.620 321 A CB -0.762 18.569 19.000 0.552 0.000 0.819 321 A HN 0.348 nan 8.150 nan 0.000 0.442 322 L N -1.018 120.306 121.223 0.167 0.000 2.191 322 L HA -0.195 4.147 4.340 0.003 0.000 0.212 322 L C 2.769 179.739 176.870 0.166 0.000 1.103 322 L CA 1.515 56.435 54.840 0.134 0.000 0.769 322 L CB -0.410 41.705 42.059 0.093 0.000 0.908 322 L HN 0.495 nan 8.230 nan 0.000 0.438 323 R N 0.528 121.102 120.500 0.122 0.000 2.075 323 R HA -0.173 4.169 4.340 0.003 0.000 0.230 323 R C 2.365 178.590 176.300 -0.125 0.000 1.140 323 R CA 1.539 57.552 56.100 -0.145 0.000 0.928 323 R CB -0.295 29.763 30.300 -0.402 0.000 0.834 323 R HN 0.235 nan 8.270 nan 0.000 0.429 324 L N -1.149 119.926 121.223 -0.248 0.000 2.017 324 L HA -0.134 4.208 4.340 0.003 0.000 0.208 324 L C 0.523 176.961 176.870 -0.720 0.000 1.073 324 L CA 1.286 55.846 54.840 -0.465 0.000 0.745 324 L CB -0.107 41.711 42.059 -0.402 0.000 0.894 324 L HN 0.311 nan 8.230 nan 0.000 0.432 325 W N -0.268 120.941 121.300 -0.151 0.000 2.237 325 W HA 0.275 4.936 4.660 0.001 0.000 0.289 325 W C -2.291 174.098 176.519 -0.216 0.000 0.988 325 W CA -1.735 55.400 57.345 -0.350 0.000 1.671 325 W CB 0.592 29.386 29.460 -1.109 0.000 1.746 325 W HN -0.205 nan 8.180 nan 0.000 0.380 326 P HA 0.009 nan 4.420 nan 0.000 0.271 326 P C 1.042 178.411 177.300 0.115 0.000 1.233 326 P CA 0.606 63.755 63.100 0.081 0.000 0.764 326 P CB 1.308 33.032 31.700 0.040 0.000 0.825 327 T N 0.136 114.762 114.554 0.121 0.000 3.055 327 T HA 0.073 4.425 4.350 0.003 0.000 0.265 327 T C 1.043 175.810 174.700 0.112 0.000 1.111 327 T CA 0.387 62.590 62.100 0.172 0.000 1.118 327 T CB -0.100 68.893 68.868 0.209 0.000 0.909 327 T HN 0.418 nan 8.240 nan 0.000 0.501 328 A N 3.275 126.144 122.820 0.081 0.000 2.838 328 A HA 0.558 4.879 4.320 0.003 0.000 0.337 328 A C -1.464 176.180 177.584 0.099 0.000 1.383 328 A CA -1.607 50.490 52.037 0.099 0.000 0.985 328 A CB 0.557 19.644 19.000 0.145 0.000 1.157 328 A HN 0.260 nan 8.150 nan 0.000 0.497 329 P HA 0.197 nan 4.420 nan 0.000 0.245 329 P C 0.178 177.509 177.300 0.051 0.000 1.212 329 P CA 1.054 64.197 63.100 0.073 0.000 0.774 329 P CB 0.209 31.965 31.700 0.093 0.000 0.999 330 A N 0.144 123.022 122.820 0.096 0.000 2.604 330 A HA 0.688 5.009 4.320 0.003 0.000 0.295 330 A C -1.630 176.061 177.584 0.178 0.000 1.067 330 A CA -0.680 51.389 52.037 0.054 0.000 0.683 330 A CB 0.843 19.858 19.000 0.025 0.000 1.281 330 A HN 0.066 nan 8.150 nan 0.000 0.407 331 F N 0.065 119.978 119.950 -0.061 0.000 2.588 331 F HA 0.771 5.300 4.527 0.003 0.000 0.314 331 F C -0.091 175.640 175.800 -0.116 0.000 1.134 331 F CA -0.433 57.519 58.000 -0.080 0.000 0.961 331 F CB 1.293 40.237 39.000 -0.093 0.000 1.239 331 F HN 0.757 nan 8.300 nan 0.000 0.448 332 S N 3.734 119.424 115.700 -0.017 0.000 2.687 332 S HA 0.920 5.392 4.470 0.003 0.000 0.283 332 S C -1.163 173.424 174.600 -0.023 0.000 1.170 332 S CA -0.609 57.524 58.200 -0.111 0.000 1.008 332 S CB 1.732 64.868 63.200 -0.106 0.000 1.026 332 S HN 0.799 nan 8.310 nan 0.000 0.541 333 L N 1.949 123.139 121.223 -0.054 0.000 2.455 333 L HA 0.484 4.826 4.340 0.003 0.000 0.264 333 L C -1.238 175.696 176.870 0.107 0.000 0.968 333 L CA -0.968 53.874 54.840 0.004 0.000 0.827 333 L CB 2.060 44.054 42.059 -0.107 0.000 1.317 333 L HN 0.895 nan 8.230 nan 0.000 0.407 334 Y N 1.449 121.836 120.300 0.146 0.000 2.360 334 Y HA 0.859 5.411 4.550 0.003 0.000 0.337 334 Y C 0.096 176.134 175.900 0.230 0.000 1.039 334 Y CA -1.238 56.959 58.100 0.160 0.000 1.109 334 Y CB 1.250 39.791 38.460 0.136 0.000 1.201 334 Y HN 0.640 nan 8.280 nan 0.000 0.458 335 A N 4.985 127.989 122.820 0.307 0.000 2.492 335 A HA 0.191 4.513 4.320 0.003 0.000 0.254 335 A C 0.847 178.417 177.584 -0.022 0.000 1.091 335 A CA -0.456 51.609 52.037 0.047 0.000 0.768 335 A CB 0.202 19.241 19.000 0.064 0.000 1.028 335 A HN 1.061 nan 8.150 nan 0.000 0.498 336 K N 0.866 121.120 120.400 -0.242 0.000 2.025 336 K HA -0.060 4.262 4.320 0.003 0.000 0.207 336 K C 0.436 177.004 176.600 -0.053 0.000 1.049 336 K CA 1.299 57.525 56.287 -0.102 0.000 0.933 336 K CB 0.030 32.420 32.500 -0.183 0.000 0.714 336 K HN 0.798 nan 8.250 nan 0.000 0.438 337 E N 0.425 120.546 120.200 -0.132 0.000 2.431 337 E HA 0.173 4.525 4.350 0.003 0.000 0.268 337 E C -1.257 175.279 176.600 -0.107 0.000 0.953 337 E CA -0.687 55.656 56.400 -0.095 0.000 0.810 337 E CB 0.891 30.534 29.700 -0.094 0.000 1.369 337 E HN 0.010 nan 8.360 nan 0.000 0.440 338 D N 0.690 121.049 120.400 -0.068 0.000 2.455 338 D HA 0.252 4.894 4.640 0.003 0.000 0.241 338 D C -0.091 176.166 176.300 -0.071 0.000 1.138 338 D CA 1.043 55.014 54.000 -0.049 0.000 0.877 338 D CB 0.608 41.393 40.800 -0.026 0.000 1.187 338 D HN 0.208 nan 8.370 nan 0.000 0.451 339 T N 0.021 114.544 114.554 -0.051 0.000 2.853 339 T HA 0.426 4.778 4.350 0.003 0.000 0.311 339 T C -1.516 173.205 174.700 0.035 0.000 1.307 339 T CA -0.849 61.223 62.100 -0.046 0.000 1.019 339 T CB 1.011 69.784 68.868 -0.159 0.000 1.264 339 T HN 0.039 nan 8.240 nan 0.000 0.497 340 V N 3.962 123.904 119.914 0.047 0.000 2.383 340 V HA 0.558 4.680 4.120 0.003 0.000 0.275 340 V C 0.076 176.251 176.094 0.135 0.000 1.036 340 V CA -0.766 61.583 62.300 0.081 0.000 0.889 340 V CB 0.940 32.789 31.823 0.043 0.000 0.985 340 V HN 0.821 nan 8.190 nan 0.000 0.459 341 L N 4.856 126.193 121.223 0.190 0.000 2.312 341 L HA 0.749 5.091 4.340 0.003 0.000 0.281 341 L C 1.127 178.125 176.870 0.214 0.000 1.070 341 L CA 1.255 56.225 54.840 0.216 0.000 0.805 341 L CB 1.043 43.219 42.059 0.196 0.000 1.174 341 L HN 0.920 nan 8.230 nan 0.000 0.434 342 G N 3.121 112.016 108.800 0.159 0.000 2.212 342 G HA2 -0.202 3.760 3.960 0.003 0.000 0.267 342 G HA3 -0.202 3.760 3.960 0.003 0.000 0.267 342 G C 1.033 175.983 174.900 0.083 0.000 1.002 342 G CA 0.642 45.825 45.100 0.139 0.000 0.729 342 G HN 2.024 nan 8.290 nan 0.000 0.517 343 G N -1.198 107.639 108.800 0.062 0.000 2.212 343 G HA2 -0.303 3.659 3.960 0.003 0.000 0.267 343 G HA3 -0.303 3.659 3.960 0.003 0.000 0.267 343 G C 0.645 175.521 174.900 -0.041 0.000 1.002 343 G CA 1.628 46.737 45.100 0.015 0.000 0.729 343 G HN 0.862 nan 8.290 nan 0.000 0.517 344 E N -2.318 117.834 120.200 -0.080 0.000 2.550 344 E HA 0.174 4.526 4.350 0.003 0.000 0.206 344 E C -0.465 175.871 176.600 -0.441 0.000 0.845 344 E CA -0.112 56.098 56.400 -0.316 0.000 1.461 344 E CB 0.738 30.125 29.700 -0.521 0.000 1.452 344 E HN 0.476 nan 8.360 nan 0.000 0.780 345 Y N 2.586 122.900 120.300 0.023 0.000 2.388 345 Y HA 0.316 4.868 4.550 0.003 0.000 0.328 345 Y C -2.358 173.562 175.900 0.033 0.000 0.963 345 Y CA -2.949 55.166 58.100 0.025 0.000 1.240 345 Y CB 0.963 39.434 38.460 0.018 0.000 1.118 345 Y HN -0.065 nan 8.280 nan 0.000 0.484 346 P HA 0.209 nan 4.420 nan 0.000 0.275 346 P C -0.773 176.592 177.300 0.108 0.000 1.227 346 P CA 0.038 63.194 63.100 0.094 0.000 0.781 346 P CB 1.635 33.367 31.700 0.054 0.000 0.906 347 L N 2.364 123.645 121.223 0.096 0.000 2.408 347 L HA 0.392 4.734 4.340 0.003 0.000 0.268 347 L C 0.584 177.490 176.870 0.060 0.000 0.986 347 L CA -0.800 54.098 54.840 0.096 0.000 0.820 347 L CB 2.346 44.498 42.059 0.155 0.000 1.303 347 L HN 0.287 nan 8.230 nan 0.000 0.411 348 E N 2.122 122.353 120.200 0.052 0.000 2.313 348 E HA 0.139 4.491 4.350 0.003 0.000 0.272 348 E C -0.519 176.101 176.600 0.034 0.000 1.038 348 E CA -0.723 55.696 56.400 0.031 0.000 0.863 348 E CB 1.312 31.026 29.700 0.024 0.000 1.060 348 E HN 0.278 nan 8.360 nan 0.000 0.402 349 K N 1.449 121.856 120.400 0.012 0.000 2.405 349 K HA -0.109 4.213 4.320 0.003 0.000 0.273 349 K C 0.527 177.150 176.600 0.040 0.000 1.116 349 K CA 1.135 57.431 56.287 0.015 0.000 1.155 349 K CB -0.545 31.948 32.500 -0.012 0.000 0.858 349 K HN 0.808 nan 8.250 nan 0.000 0.477 350 G N 3.258 112.124 108.800 0.110 0.000 2.184 350 G HA2 -0.184 3.778 3.960 0.003 0.000 0.206 350 G HA3 -0.184 3.778 3.960 0.003 0.000 0.206 350 G C -0.373 174.607 174.900 0.134 0.000 0.995 350 G CA -0.099 45.075 45.100 0.124 0.000 0.651 350 G HN 0.700 nan 8.290 nan 0.000 0.511 351 D N 1.478 121.952 120.400 0.124 0.000 2.423 351 D HA 0.383 5.025 4.640 0.003 0.000 0.238 351 D C 0.617 176.986 176.300 0.114 0.000 1.142 351 D CA 0.521 54.579 54.000 0.096 0.000 0.884 351 D CB 0.620 41.469 40.800 0.082 0.000 1.199 351 D HN 0.531 nan 8.370 nan 0.000 0.438 352 E N 1.260 121.485 120.200 0.041 0.000 2.156 352 E HA 0.401 4.753 4.350 0.003 0.000 0.279 352 E C -0.460 176.066 176.600 -0.124 0.000 0.965 352 E CA -0.547 55.852 56.400 -0.002 0.000 0.789 352 E CB 1.385 31.074 29.700 -0.017 0.000 1.098 352 E HN 0.222 nan 8.360 nan 0.000 0.397 353 L N 3.114 124.233 121.223 -0.173 0.000 2.329 353 L HA 0.497 4.839 4.340 0.003 0.000 0.279 353 L C -0.214 176.425 176.870 -0.386 0.000 1.014 353 L CA -0.731 53.917 54.840 -0.320 0.000 0.814 353 L CB 1.204 43.034 42.059 -0.381 0.000 1.257 353 L HN 0.407 nan 8.230 nan 0.000 0.424 354 M N 3.292 122.574 119.600 -0.530 0.000 2.125 354 M HA 0.309 4.791 4.480 0.003 0.000 0.321 354 M C -0.810 175.220 176.300 -0.451 0.000 0.983 354 M CA -0.634 54.343 55.300 -0.539 0.000 0.934 354 M CB 1.964 34.059 32.600 -0.842 0.000 1.542 354 M HN 0.195 nan 8.290 nan 0.000 0.424 355 V N 5.399 124.971 119.914 -0.570 0.000 2.397 355 V HA 0.046 4.168 4.120 0.003 0.000 0.262 355 V C 0.201 176.068 176.094 -0.378 0.000 1.047 355 V CA -0.456 61.469 62.300 -0.625 0.000 1.003 355 V CB 0.545 31.606 31.823 -1.270 0.000 1.037 355 V HN 0.587 nan 8.190 nan 0.000 0.480 356 L N 7.425 128.530 121.223 -0.196 0.000 2.375 356 L HA 0.352 4.694 4.340 0.003 0.000 0.276 356 L C 1.100 177.875 176.870 -0.158 0.000 1.162 356 L CA 0.638 55.417 54.840 -0.102 0.000 0.991 356 L CB -0.160 41.878 42.059 -0.035 0.000 1.315 356 L HN 0.570 nan 8.230 nan 0.000 0.431 357 I N 4.282 124.741 120.570 -0.185 0.000 2.163 357 I HA -0.176 3.996 4.170 0.003 0.000 0.243 357 I C -0.504 175.389 176.117 -0.373 0.000 1.085 357 I CA 0.945 62.064 61.300 -0.301 0.000 1.347 357 I CB -1.518 36.342 38.000 -0.233 0.000 1.044 357 I HN 0.460 nan 8.210 nan 0.000 0.408 358 P HA -0.195 nan 4.420 nan 0.000 0.216 358 P C 1.656 178.836 177.300 -0.200 0.000 1.153 358 P CA 1.433 64.397 63.100 -0.226 0.000 0.858 358 P CB -0.096 31.500 31.700 -0.172 0.000 0.789 359 Q N -0.987 118.730 119.800 -0.137 0.000 2.046 359 Q HA -0.127 4.215 4.340 0.003 0.000 0.200 359 Q C 2.183 178.164 176.000 -0.032 0.000 0.975 359 Q CA 1.016 56.774 55.803 -0.075 0.000 0.836 359 Q CB -1.391 27.323 28.738 -0.039 0.000 0.896 359 Q HN 0.205 nan 8.270 nan 0.000 0.428 360 L N 0.772 121.954 121.223 -0.068 0.000 2.051 360 L HA -0.227 4.115 4.340 0.003 0.000 0.214 360 L C 1.705 178.707 176.870 0.220 0.000 1.076 360 L CA 1.980 56.828 54.840 0.014 0.000 0.758 360 L CB -0.707 41.304 42.059 -0.080 0.000 0.890 360 L HN 0.322 nan 8.230 nan 0.000 0.433 361 H N -1.618 117.516 119.070 0.107 0.000 2.556 361 H HA 0.119 4.677 4.556 0.003 0.000 0.268 361 H C 1.196 176.441 175.328 -0.138 0.000 0.996 361 H CA 0.030 56.119 56.048 0.069 0.000 1.157 361 H CB 0.192 29.904 29.762 -0.085 0.000 1.355 361 H HN 0.316 nan 8.280 nan 0.000 0.597 362 R N 0.548 121.105 120.500 0.095 0.000 2.509 362 R HA 0.007 4.349 4.340 0.003 0.000 0.300 362 R C -0.307 176.095 176.300 0.169 0.000 0.985 362 R CA -0.208 55.919 56.100 0.045 0.000 1.092 362 R CB 0.599 30.867 30.300 -0.054 0.000 1.237 362 R HN 0.122 nan 8.270 nan 0.000 0.546 363 D N 1.569 122.142 120.400 0.289 0.000 2.368 363 D HA -0.037 4.605 4.640 0.003 0.000 0.268 363 D C 0.501 176.925 176.300 0.206 0.000 1.298 363 D CA 0.589 54.712 54.000 0.206 0.000 0.938 363 D CB 0.881 41.777 40.800 0.161 0.000 1.101 363 D HN 0.003 nan 8.370 nan 0.000 0.509 364 K N 1.310 121.783 120.400 0.122 0.000 2.148 364 K HA -0.113 4.209 4.320 0.003 0.000 0.204 364 K C 1.972 178.596 176.600 0.039 0.000 1.050 364 K CA 1.349 57.693 56.287 0.095 0.000 0.942 364 K CB 0.034 32.570 32.500 0.061 0.000 0.724 364 K HN 0.554 nan 8.250 nan 0.000 0.446 365 T N -0.508 114.053 114.554 0.011 0.000 2.977 365 T HA -0.084 4.268 4.350 0.003 0.000 0.271 365 T C 1.625 176.269 174.700 -0.093 0.000 1.105 365 T CA 0.811 62.894 62.100 -0.029 0.000 1.116 365 T CB -0.072 68.783 68.868 -0.022 0.000 0.878 365 T HN -0.042 nan 8.240 nan 0.000 0.509 366 I N -1.259 119.222 120.570 -0.149 0.000 2.685 366 I HA 0.245 4.417 4.170 0.003 0.000 0.251 366 I C 1.674 177.523 176.117 -0.447 0.000 1.102 366 I CA 0.356 61.420 61.300 -0.393 0.000 1.442 366 I CB -1.105 36.515 38.000 -0.633 0.000 1.194 366 I HN 0.335 nan 8.210 nan 0.000 0.448 367 W N 1.728 122.988 121.300 -0.066 0.000 3.290 367 W HA 0.414 5.076 4.660 0.004 0.000 0.287 367 W C 1.454 177.915 176.519 -0.098 0.000 1.288 367 W CA 0.747 58.029 57.345 -0.106 0.000 1.725 367 W CB -0.043 29.352 29.460 -0.108 0.000 1.103 367 W HN 0.325 nan 8.180 nan 0.000 0.670 368 G N 1.222 110.069 108.800 0.077 0.000 2.584 368 G HA2 -0.374 3.588 3.960 0.003 0.000 0.229 368 G HA3 -0.374 3.588 3.960 0.003 0.000 0.229 368 G C 0.044 174.979 174.900 0.060 0.000 1.320 368 G CA 0.417 45.543 45.100 0.043 0.000 0.891 368 G HN 0.175 nan 8.290 nan 0.000 0.573 369 D N 0.439 120.860 120.400 0.035 0.000 2.277 369 D HA 0.112 4.754 4.640 0.003 0.000 0.209 369 D C 1.620 177.933 176.300 0.022 0.000 0.970 369 D CA 1.026 55.043 54.000 0.029 0.000 0.874 369 D CB 0.025 40.836 40.800 0.017 0.000 0.982 369 D HN 0.537 nan 8.370 nan 0.000 0.504 370 D N 1.215 121.624 120.400 0.014 0.000 2.826 370 D HA -0.082 4.560 4.640 0.003 0.000 0.247 370 D C 1.781 178.062 176.300 -0.032 0.000 1.238 370 D CA 0.054 54.051 54.000 -0.004 0.000 0.894 370 D CB -0.233 40.562 40.800 -0.008 0.000 1.100 370 D HN 0.216 nan 8.370 nan 0.000 0.453 371 V N -1.483 118.415 119.914 -0.027 0.000 2.332 371 V HA -0.230 3.892 4.120 0.003 0.000 0.248 371 V C 1.747 177.753 176.094 -0.147 0.000 1.055 371 V CA 1.268 63.514 62.300 -0.090 0.000 1.038 371 V CB -0.538 31.254 31.823 -0.052 0.000 0.651 371 V HN 0.082 nan 8.190 nan 0.000 0.450 372 E N 0.525 120.675 120.200 -0.083 0.000 2.511 372 E HA 0.076 4.428 4.350 0.003 0.000 0.196 372 E C 0.698 177.280 176.600 -0.031 0.000 1.066 372 E CA 0.074 56.437 56.400 -0.062 0.000 0.871 372 E CB -0.128 29.569 29.700 -0.006 0.000 0.863 372 E HN 0.759 nan 8.360 nan 0.000 0.520 373 E N 0.364 120.535 120.200 -0.049 0.000 2.366 373 E HA 0.093 4.444 4.350 0.003 0.000 0.266 373 E C -0.527 176.036 176.600 -0.062 0.000 1.051 373 E CA -0.352 56.037 56.400 -0.017 0.000 0.884 373 E CB 0.785 30.473 29.700 -0.021 0.000 1.006 373 E HN -0.043 nan 8.360 nan 0.000 0.417 374 F N 2.940 122.788 119.950 -0.170 0.000 2.351 374 F HA 0.211 4.739 4.527 0.002 0.000 0.362 374 F C 0.211 175.937 175.800 -0.123 0.000 1.131 374 F CA -0.407 57.437 58.000 -0.260 0.000 1.187 374 F CB 0.277 39.086 39.000 -0.319 0.000 1.434 374 F HN 0.162 nan 8.300 nan 0.000 0.553 375 R N 7.647 127.875 120.500 -0.452 0.000 2.443 375 R HA 0.339 4.681 4.340 0.003 0.000 0.287 375 R C -2.188 173.879 176.300 -0.388 0.000 1.425 375 R CA -1.768 54.149 56.100 -0.305 0.000 1.300 375 R CB 0.931 31.139 30.300 -0.154 0.000 1.129 375 R HN 0.284 nan 8.270 nan 0.000 0.577 376 P HA -0.181 nan 4.420 nan 0.000 0.218 376 P C 0.079 177.318 177.300 -0.102 0.000 1.146 376 P CA 1.220 64.106 63.100 -0.357 0.000 0.820 376 P CB 0.351 31.753 31.700 -0.496 0.000 0.778 377 E N -1.219 118.959 120.200 -0.038 0.000 2.515 377 E HA -0.076 4.276 4.350 0.003 0.000 0.201 377 E C 1.781 178.345 176.600 -0.061 0.000 1.071 377 E CA 0.318 56.729 56.400 0.018 0.000 0.880 377 E CB -0.516 29.217 29.700 0.055 0.000 0.828 377 E HN 0.269 nan 8.360 nan 0.000 0.540 378 R N -0.582 119.811 120.500 -0.178 0.000 2.120 378 R HA -0.077 4.264 4.340 0.003 0.000 0.234 378 R C 0.865 176.923 176.300 -0.404 0.000 1.123 378 R CA 1.015 56.919 56.100 -0.328 0.000 0.975 378 R CB -0.155 29.817 30.300 -0.547 0.000 0.866 378 R HN 0.231 nan 8.270 nan 0.000 0.446 379 F N 0.284 120.172 119.950 -0.103 0.000 2.732 379 F HA 0.133 4.662 4.527 0.003 0.000 0.303 379 F C 1.796 177.563 175.800 -0.055 0.000 1.110 379 F CA -0.048 57.892 58.000 -0.100 0.000 1.355 379 F CB 0.154 39.056 39.000 -0.162 0.000 1.081 379 F HN -0.019 nan 8.300 nan 0.000 0.565 380 E N 0.671 120.917 120.200 0.077 0.000 2.204 380 E HA -0.199 4.152 4.350 0.003 0.000 0.195 380 E C 0.397 177.023 176.600 0.043 0.000 0.990 380 E CA 0.713 57.154 56.400 0.067 0.000 0.821 380 E CB 0.049 29.781 29.700 0.053 0.000 0.750 380 E HN 0.186 nan 8.360 nan 0.000 0.477 381 N N -0.526 118.183 118.700 0.015 0.000 2.727 381 N HA 0.141 4.883 4.740 0.003 0.000 0.252 381 N C -2.344 173.160 175.510 -0.009 0.000 1.283 381 N CA -1.390 51.661 53.050 0.002 0.000 0.782 381 N CB 1.186 39.662 38.487 -0.017 0.000 1.199 381 N HN -0.179 nan 8.380 nan 0.000 0.520 382 P HA -0.074 nan 4.420 nan 0.000 0.217 382 P C 1.174 178.480 177.300 0.010 0.000 1.151 382 P CA 0.821 63.949 63.100 0.048 0.000 0.828 382 P CB 0.133 31.896 31.700 0.105 0.000 0.788 383 S N -0.258 115.446 115.700 0.006 0.000 2.465 383 S HA -0.090 4.382 4.470 0.003 0.000 0.241 383 S C 1.924 176.502 174.600 -0.036 0.000 1.000 383 S CA 1.075 59.270 58.200 -0.008 0.000 0.964 383 S CB -1.215 61.983 63.200 -0.002 0.000 0.763 383 S HN 0.158 nan 8.310 nan 0.000 0.512 384 A N 0.927 123.713 122.820 -0.056 0.000 2.132 384 A HA 0.419 4.741 4.320 0.003 0.000 0.213 384 A C 0.891 178.393 177.584 -0.137 0.000 1.154 384 A CA -0.181 51.804 52.037 -0.087 0.000 0.753 384 A CB -0.444 18.503 19.000 -0.089 0.000 0.826 384 A HN 0.578 nan 8.150 nan 0.000 0.469 385 I N 1.979 122.460 120.570 -0.148 0.000 2.598 385 I HA 0.098 4.270 4.170 0.003 0.000 0.284 385 I C -2.125 173.900 176.117 -0.154 0.000 1.140 385 I CA -1.566 59.603 61.300 -0.220 0.000 1.420 385 I CB 0.685 38.577 38.000 -0.180 0.000 1.387 385 I HN 0.100 nan 8.210 nan 0.000 0.553 386 P HA 0.032 nan 4.420 nan 0.000 0.271 386 P C -0.649 176.605 177.300 -0.078 0.000 1.218 386 P CA -0.420 62.606 63.100 -0.123 0.000 0.780 386 P CB 0.445 32.062 31.700 -0.138 0.000 0.901 387 Q N 1.364 121.117 119.800 -0.079 0.000 2.361 387 Q HA -0.028 4.314 4.340 0.003 0.000 0.276 387 Q C -0.161 175.793 176.000 -0.078 0.000 1.022 387 Q CA 0.134 55.849 55.803 -0.145 0.000 0.898 387 Q CB -0.207 28.387 28.738 -0.240 0.000 1.246 387 Q HN 0.545 nan 8.270 nan 0.000 0.410 388 H N 0.495 119.622 119.070 0.095 0.000 2.713 388 H HA -0.260 4.298 4.556 0.003 0.000 0.311 388 H C 0.205 175.616 175.328 0.138 0.000 1.175 388 H CA 0.230 56.350 56.048 0.120 0.000 1.143 388 H CB -1.275 28.539 29.762 0.087 0.000 1.434 388 H HN 0.638 nan 8.280 nan 0.000 0.418 389 A N -0.100 122.867 122.820 0.246 0.000 2.140 389 A HA 0.299 4.621 4.320 0.003 0.000 0.209 389 A C 0.307 178.232 177.584 0.569 0.000 1.181 389 A CA 0.430 52.618 52.037 0.251 0.000 0.824 389 A CB 0.594 19.587 19.000 -0.011 0.000 0.879 389 A HN 0.295 nan 8.150 nan 0.000 0.480 390 F N 0.691 120.879 119.950 0.398 0.000 2.659 390 F HA 0.499 5.028 4.527 0.003 0.000 0.342 390 F C -0.646 175.426 175.800 0.454 0.000 1.168 390 F CA -0.918 57.392 58.000 0.516 0.000 1.003 390 F CB 1.409 40.668 39.000 0.432 0.000 1.267 390 F HN -0.157 nan 8.300 nan 0.000 0.463 391 K N 7.604 128.119 120.400 0.191 0.000 3.206 391 K HA 0.231 4.553 4.320 0.003 0.000 0.180 391 K C -2.386 174.137 176.600 -0.128 0.000 1.088 391 K CA -1.146 55.161 56.287 0.033 0.000 0.872 391 K CB 1.087 33.729 32.500 0.238 0.000 0.976 391 K HN 0.346 nan 8.250 nan 0.000 0.564 392 P HA -0.031 nan 4.420 nan 0.000 0.229 392 P C 0.302 177.256 177.300 -0.577 0.000 1.160 392 P CA 0.609 63.415 63.100 -0.491 0.000 0.777 392 P CB 0.052 31.301 31.700 -0.752 0.000 0.814 393 F N 0.235 120.084 119.950 -0.168 0.000 2.925 393 F HA 0.476 5.005 4.527 0.004 0.000 0.302 393 F C 1.739 177.368 175.800 -0.286 0.000 1.189 393 F CA 0.113 58.017 58.000 -0.161 0.000 1.346 393 F CB -0.313 38.626 39.000 -0.101 0.000 0.954 393 F HN 0.026 nan 8.300 nan 0.000 0.506 394 G N 1.652 110.218 108.800 -0.390 0.000 2.569 394 G HA2 -0.317 3.645 3.960 0.003 0.000 0.259 394 G HA3 -0.317 3.645 3.960 0.003 0.000 0.259 394 G C -0.727 173.829 174.900 -0.575 0.000 1.263 394 G CA -0.045 44.500 45.100 -0.925 0.000 0.928 394 G HN 0.590 nan 8.290 nan 0.000 0.572 395 N N -0.458 117.947 118.700 -0.493 0.000 2.308 395 N HA 0.666 5.407 4.740 0.003 0.000 0.283 395 N C 0.631 176.078 175.510 -0.105 0.000 1.105 395 N CA 1.528 54.467 53.050 -0.185 0.000 0.840 395 N CB 1.416 39.834 38.487 -0.114 0.000 1.633 395 N HN 2.445 nan 8.380 nan 0.000 0.476 396 G N 2.021 110.818 108.800 -0.005 0.000 2.582 396 G HA2 -0.388 3.574 3.960 0.003 0.000 0.288 396 G HA3 -0.388 3.574 3.960 0.003 0.000 0.288 396 G C 0.640 175.541 174.900 0.002 0.000 1.247 396 G CA 0.793 45.901 45.100 0.013 0.000 0.972 396 G HN 0.897 nan 8.290 nan 0.000 0.557 397 Q N -0.303 119.493 119.800 -0.006 0.000 2.437 397 Q HA 0.067 4.408 4.340 0.003 0.000 0.210 397 Q C 1.799 177.823 176.000 0.039 0.000 0.972 397 Q CA 1.290 57.113 55.803 0.034 0.000 0.903 397 Q CB 0.080 28.841 28.738 0.039 0.000 0.967 397 Q HN 0.407 nan 8.270 nan 0.000 0.486 398 R N 0.678 121.119 120.500 -0.098 0.000 2.466 398 R HA 0.404 4.746 4.340 0.003 0.000 0.279 398 R C 0.062 176.273 176.300 -0.147 0.000 0.976 398 R CA 0.292 56.304 56.100 -0.147 0.000 1.081 398 R CB 0.112 30.230 30.300 -0.304 0.000 1.215 398 R HN 0.319 nan 8.270 nan 0.000 0.546 399 A N 0.450 123.216 122.820 -0.089 0.000 2.366 399 A HA 0.062 4.384 4.320 0.003 0.000 0.250 399 A C 0.359 177.888 177.584 -0.091 0.000 1.099 399 A CA -0.361 51.607 52.037 -0.114 0.000 0.794 399 A CB 0.292 19.264 19.000 -0.046 0.000 1.056 399 A HN 0.460 nan 8.150 nan 0.000 0.499 400 C N 1.452 120.703 119.300 -0.081 0.000 2.590 400 C HA 0.126 4.588 4.460 0.003 0.000 0.411 400 C C 1.710 176.624 174.990 -0.127 0.000 1.420 400 C CA 0.240 59.214 59.018 -0.074 0.000 1.643 400 C CB -1.716 26.084 27.740 0.100 0.000 2.528 400 C HN 0.754 nan 8.230 nan 0.000 0.606 401 I N 4.155 124.622 120.570 -0.172 0.000 2.928 401 I HA 0.121 4.293 4.170 0.003 0.000 0.266 401 I C 1.877 177.627 176.117 -0.612 0.000 1.234 401 I CA 1.408 62.532 61.300 -0.294 0.000 1.483 401 I CB -0.021 37.851 38.000 -0.213 0.000 1.097 401 I HN 0.925 nan 8.210 nan 0.000 0.455 402 G N -0.196 108.331 108.800 -0.455 0.000 3.575 402 G HA2 -0.008 3.954 3.960 0.003 0.000 0.273 402 G HA3 -0.008 3.954 3.960 0.003 0.000 0.273 402 G C 1.076 175.891 174.900 -0.141 0.000 1.053 402 G CA -0.185 44.686 45.100 -0.382 0.000 0.803 402 G HN 0.369 nan 8.290 nan 0.000 0.528 403 Q N -0.079 119.517 119.800 -0.339 0.000 2.045 403 Q HA -0.214 4.128 4.340 0.003 0.000 0.206 403 Q C 2.282 178.067 176.000 -0.358 0.000 0.991 403 Q CA 1.535 56.888 55.803 -0.752 0.000 0.851 403 Q CB -0.020 28.103 28.738 -1.026 0.000 0.911 403 Q HN 0.303 nan 8.270 nan 0.000 0.418 404 Q N -0.533 119.183 119.800 -0.139 0.000 2.172 404 Q HA -0.110 4.232 4.340 0.003 0.000 0.200 404 Q C 1.769 177.887 176.000 0.197 0.000 0.964 404 Q CA 0.985 56.810 55.803 0.036 0.000 0.855 404 Q CB -0.290 28.494 28.738 0.076 0.000 0.918 404 Q HN 0.447 nan 8.270 nan 0.000 0.444 405 F N 0.949 120.976 119.950 0.129 0.000 2.075 405 F HA -0.185 4.344 4.527 0.003 0.000 0.297 405 F C 2.077 178.001 175.800 0.206 0.000 1.113 405 F CA 1.554 59.698 58.000 0.239 0.000 1.218 405 F CB -0.343 38.849 39.000 0.321 0.000 0.984 405 F HN 0.055 nan 8.300 nan 0.000 0.472 406 A N 0.674 123.750 122.820 0.426 0.000 1.877 406 A HA -0.148 4.174 4.320 0.003 0.000 0.216 406 A C 2.284 179.996 177.584 0.214 0.000 1.186 406 A CA 1.952 54.194 52.037 0.342 0.000 0.620 406 A CB -1.247 17.973 19.000 0.366 0.000 0.822 406 A HN 0.499 nan 8.150 nan 0.000 0.443 407 L N -1.889 119.440 121.223 0.177 0.000 2.156 407 L HA -0.147 4.195 4.340 0.003 0.000 0.208 407 L C 2.587 179.523 176.870 0.110 0.000 1.095 407 L CA 1.585 56.516 54.840 0.151 0.000 0.770 407 L CB -0.619 41.513 42.059 0.122 0.000 0.914 407 L HN 0.604 nan 8.230 nan 0.000 0.439 408 H N 0.006 119.085 119.070 0.016 0.000 2.423 408 H HA -0.185 4.373 4.556 0.003 0.000 0.297 408 H C 2.247 177.556 175.328 -0.032 0.000 1.075 408 H CA 1.791 57.828 56.048 -0.019 0.000 1.342 408 H CB 0.298 30.049 29.762 -0.018 0.000 1.395 408 H HN 0.315 nan 8.280 nan 0.000 0.530 409 E N -0.282 119.912 120.200 -0.011 0.000 2.046 409 E HA -0.134 4.218 4.350 0.003 0.000 0.190 409 E C 2.299 178.891 176.600 -0.012 0.000 0.982 409 E CA 0.798 57.166 56.400 -0.054 0.000 0.800 409 E CB -0.210 29.455 29.700 -0.058 0.000 0.756 409 E HN 0.539 nan 8.360 nan 0.000 0.449 410 A N 0.316 123.165 122.820 0.049 0.000 1.972 410 A HA -0.159 4.162 4.320 0.003 0.000 0.219 410 A C 2.327 179.938 177.584 0.046 0.000 1.169 410 A CA 2.027 54.111 52.037 0.079 0.000 0.635 410 A CB -0.820 18.259 19.000 0.133 0.000 0.810 410 A HN 0.352 nan 8.150 nan 0.000 0.446 411 T N -0.116 114.437 114.554 -0.002 0.000 2.812 411 T HA -0.068 4.284 4.350 0.003 0.000 0.264 411 T C 1.855 176.522 174.700 -0.054 0.000 1.042 411 T CA 1.295 63.379 62.100 -0.027 0.000 1.140 411 T CB -0.346 68.482 68.868 -0.066 0.000 0.870 411 T HN 0.363 nan 8.240 nan 0.000 0.445 412 L N 1.376 122.518 121.223 -0.135 0.000 1.994 412 L HA -0.065 4.277 4.340 0.003 0.000 0.208 412 L C 2.424 179.280 176.870 -0.023 0.000 1.071 412 L CA 1.601 56.377 54.840 -0.108 0.000 0.745 412 L CB -0.652 41.300 42.059 -0.178 0.000 0.892 412 L HN 0.041 nan 8.230 nan 0.000 0.431 413 V N -0.499 119.407 119.914 -0.013 0.000 2.261 413 V HA -0.278 3.843 4.120 0.003 0.000 0.246 413 V C 2.477 178.614 176.094 0.070 0.000 1.047 413 V CA 1.864 64.172 62.300 0.013 0.000 1.015 413 V CB -0.709 31.122 31.823 0.014 0.000 0.642 413 V HN 0.490 nan 8.190 nan 0.000 0.446 414 L N 1.235 122.511 121.223 0.089 0.000 1.989 414 L HA -0.083 4.259 4.340 0.003 0.000 0.211 414 L C 2.426 179.396 176.870 0.168 0.000 1.071 414 L CA 2.514 57.434 54.840 0.133 0.000 0.749 414 L CB -1.396 40.737 42.059 0.124 0.000 0.890 414 L HN 0.315 nan 8.230 nan 0.000 0.431 415 G N -1.053 107.825 108.800 0.130 0.000 2.469 415 G HA2 -0.315 3.647 3.960 0.003 0.000 0.220 415 G HA3 -0.315 3.647 3.960 0.003 0.000 0.220 415 G C 1.568 176.571 174.900 0.171 0.000 1.136 415 G CA 1.198 46.381 45.100 0.138 0.000 0.759 415 G HN 0.405 nan 8.290 nan 0.000 0.562 416 M N -0.505 119.195 119.600 0.167 0.000 2.132 416 M HA 0.087 4.569 4.480 0.003 0.000 0.263 416 M C 2.748 179.257 176.300 0.349 0.000 1.065 416 M CA 1.143 56.583 55.300 0.232 0.000 1.122 416 M CB -0.286 32.389 32.600 0.125 0.000 1.365 416 M HN 0.221 nan 8.290 nan 0.000 0.411 417 M N 0.122 119.934 119.600 0.354 0.000 2.108 417 M HA -0.237 4.245 4.480 0.003 0.000 0.261 417 M C 1.955 178.703 176.300 0.746 0.000 1.066 417 M CA 1.674 57.347 55.300 0.622 0.000 1.107 417 M CB -0.329 32.602 32.600 0.551 0.000 1.356 417 M HN 0.262 nan 8.290 nan 0.000 0.406 418 L N -0.901 120.628 121.223 0.510 0.000 2.209 418 L HA -0.118 4.224 4.340 0.003 0.000 0.207 418 L C 2.448 179.475 176.870 0.263 0.000 1.094 418 L CA 0.776 55.889 54.840 0.456 0.000 0.790 418 L CB -0.591 41.669 42.059 0.335 0.000 0.932 418 L HN 0.262 nan 8.230 nan 0.000 0.447 419 K N -0.552 119.956 120.400 0.181 0.000 2.147 419 K HA -0.168 4.154 4.320 0.003 0.000 0.205 419 K C 1.781 178.254 176.600 -0.211 0.000 1.049 419 K CA 1.217 57.492 56.287 -0.020 0.000 0.936 419 K CB 0.098 32.564 32.500 -0.056 0.000 0.722 419 K HN 0.449 nan 8.250 nan 0.000 0.446 420 H N -1.964 117.076 119.070 -0.050 0.000 2.750 420 H HA 0.147 4.705 4.556 0.003 0.000 0.263 420 H C -0.227 174.668 175.328 -0.722 0.000 0.964 420 H CA 0.239 56.056 56.048 -0.384 0.000 1.205 420 H CB 0.564 30.030 29.762 -0.493 0.000 1.454 420 H HN -0.023 nan 8.280 nan 0.000 0.503 421 F N 0.337 120.296 119.950 0.015 0.000 2.640 421 F HA 0.342 4.871 4.527 0.003 0.000 0.324 421 F C -0.310 175.284 175.800 -0.344 0.000 1.077 421 F CA -1.075 56.772 58.000 -0.256 0.000 0.965 421 F CB 1.710 40.365 39.000 -0.575 0.000 1.351 421 F HN -0.250 nan 8.300 nan 0.000 0.487 422 D N 0.991 121.285 120.400 -0.176 0.000 2.502 422 D HA 0.398 5.040 4.640 0.003 0.000 0.249 422 D C -1.047 175.087 176.300 -0.278 0.000 1.092 422 D CA -0.096 53.824 54.000 -0.133 0.000 0.839 422 D CB 1.723 42.514 40.800 -0.014 0.000 1.264 422 D HN 0.098 nan 8.370 nan 0.000 0.511 423 F N 0.753 120.766 119.950 0.105 0.000 2.450 423 F HA 0.416 4.944 4.527 0.002 0.000 0.328 423 F C 0.870 176.692 175.800 0.037 0.000 1.068 423 F CA -0.718 57.305 58.000 0.039 0.000 1.007 423 F CB 1.463 40.489 39.000 0.044 0.000 1.251 423 F HN 0.117 nan 8.300 nan 0.000 0.492 424 E N 0.665 120.993 120.200 0.214 0.000 2.304 424 E HA 0.105 4.457 4.350 0.003 0.000 0.277 424 E C -1.783 174.931 176.600 0.190 0.000 0.898 424 E CA -0.643 55.851 56.400 0.157 0.000 0.764 424 E CB 1.544 31.303 29.700 0.099 0.000 1.216 424 E HN 0.548 nan 8.360 nan 0.000 0.419 425 D N 3.206 123.696 120.400 0.150 0.000 2.688 425 D HA 0.023 4.665 4.640 0.003 0.000 0.228 425 D C 0.978 177.325 176.300 0.079 0.000 1.116 425 D CA 0.012 54.087 54.000 0.125 0.000 1.023 425 D CB -0.334 40.518 40.800 0.086 0.000 1.100 425 D HN 0.620 nan 8.370 nan 0.000 0.487 426 H N -1.148 117.938 119.070 0.026 0.000 2.543 426 H HA -0.068 4.490 4.556 0.004 0.000 0.286 426 H C 1.261 176.591 175.328 0.004 0.000 1.037 426 H CA 1.566 57.618 56.048 0.005 0.000 1.250 426 H CB 0.043 29.795 29.762 -0.017 0.000 1.373 426 H HN 0.159 nan 8.280 nan 0.000 0.580 427 T N -3.673 110.645 114.554 -0.395 0.000 3.040 427 T HA 0.077 4.429 4.350 0.003 0.000 0.266 427 T C 0.350 175.001 174.700 -0.083 0.000 1.005 427 T CA -0.112 61.835 62.100 -0.255 0.000 0.906 427 T CB -0.539 68.124 68.868 -0.342 0.000 1.082 427 T HN 0.444 nan 8.240 nan 0.000 0.531 428 N N 1.488 120.167 118.700 -0.035 0.000 2.614 428 N HA -0.230 4.511 4.740 0.003 0.000 0.276 428 N C -0.615 174.918 175.510 0.038 0.000 1.119 428 N CA 0.179 53.234 53.050 0.008 0.000 0.742 428 N CB -1.916 36.565 38.487 -0.011 0.000 0.900 428 N HN 0.759 nan 8.380 nan 0.000 0.549 429 Y N 1.267 121.555 120.300 -0.020 0.000 2.526 429 Y HA 0.171 4.725 4.550 0.006 0.000 0.330 429 Y C 0.640 176.556 175.900 0.028 0.000 1.156 429 Y CA -0.190 57.920 58.100 0.016 0.000 1.419 429 Y CB 0.557 39.096 38.460 0.133 0.000 1.250 429 Y HN 0.336 nan 8.280 nan 0.000 0.540 430 E N 6.839 126.635 120.200 -0.674 0.000 2.130 430 E HA 0.172 4.524 4.350 0.003 0.000 0.284 430 E C -1.076 174.797 176.600 -1.211 0.000 1.018 430 E CA -1.035 54.968 56.400 -0.662 0.000 0.817 430 E CB 0.622 30.118 29.700 -0.340 0.000 1.078 430 E HN 0.785 nan 8.360 nan 0.000 0.396 431 L N 5.424 126.137 121.223 -0.850 0.000 2.700 431 L HA -0.039 4.303 4.340 0.003 0.000 0.272 431 L C -0.652 175.924 176.870 -0.490 0.000 1.176 431 L CA 1.047 55.436 54.840 -0.751 0.000 0.961 431 L CB 0.180 41.906 42.059 -0.555 0.000 1.249 431 L HN 0.423 nan 8.230 nan 0.000 0.487 432 D N 5.718 125.917 120.400 -0.336 0.000 2.462 432 D HA 0.291 4.933 4.640 0.003 0.000 0.245 432 D C -0.583 175.601 176.300 -0.193 0.000 1.122 432 D CA -0.246 53.636 54.000 -0.197 0.000 0.864 432 D CB 0.662 41.402 40.800 -0.101 0.000 1.098 432 D HN 0.450 nan 8.370 nan 0.000 0.541 433 I N 3.645 124.057 120.570 -0.263 0.000 2.291 433 I HA 0.152 4.324 4.170 0.003 0.000 0.292 433 I C 0.869 176.870 176.117 -0.194 0.000 1.064 433 I CA -0.478 60.645 61.300 -0.294 0.000 1.269 433 I CB 0.716 38.448 38.000 -0.447 0.000 1.418 433 I HN 0.067 nan 8.210 nan 0.000 0.485 434 K N 7.028 127.331 120.400 -0.161 0.000 2.218 434 K HA 0.295 4.617 4.320 0.003 0.000 0.276 434 K C -0.480 176.064 176.600 -0.093 0.000 1.022 434 K CA -0.357 55.864 56.287 -0.110 0.000 0.946 434 K CB 0.814 33.259 32.500 -0.093 0.000 1.000 434 K HN 0.534 nan 8.250 nan 0.000 0.468 435 E N 2.188 122.345 120.200 -0.071 0.000 2.158 435 E HA 0.129 4.481 4.350 0.003 0.000 0.271 435 E C -0.817 175.756 176.600 -0.045 0.000 0.911 435 E CA -0.565 55.804 56.400 -0.052 0.000 0.767 435 E CB 1.728 31.400 29.700 -0.047 0.000 1.120 435 E HN 0.637 nan 8.360 nan 0.000 0.405 436 T N 1.105 115.637 114.554 -0.036 0.000 3.630 436 T HA 0.298 4.650 4.350 0.003 0.000 0.238 436 T C 0.930 175.613 174.700 -0.028 0.000 1.195 436 T CA -0.415 61.665 62.100 -0.033 0.000 1.433 436 T CB -0.443 68.406 68.868 -0.033 0.000 0.940 436 T HN 0.615 nan 8.240 nan 0.000 0.641 437 L N -0.537 120.670 121.223 -0.026 0.000 3.447 437 L HA -0.290 4.052 4.340 0.003 0.000 0.337 437 L C 1.516 178.380 176.870 -0.010 0.000 4.145 437 L CA 2.187 57.014 54.840 -0.022 0.000 1.229 437 L CB -2.637 39.397 42.059 -0.041 0.000 3.307 437 L HN 0.790 nan 8.230 nan 0.000 0.751 438 T N 0.419 114.964 114.554 -0.016 0.000 2.766 438 T HA 0.561 4.913 4.350 0.003 0.000 0.295 438 T C -0.177 174.537 174.700 0.024 0.000 1.024 438 T CA -0.635 61.471 62.100 0.011 0.000 1.018 438 T CB 1.119 69.984 68.868 -0.006 0.000 1.002 438 T HN 0.266 nan 8.240 nan 0.000 0.532 439 L N 0.421 121.689 121.223 0.074 0.000 2.362 439 L HA 0.782 5.124 4.340 0.003 0.000 0.271 439 L C -0.194 176.741 176.870 0.109 0.000 1.002 439 L CA -1.071 53.824 54.840 0.091 0.000 0.818 439 L CB 1.932 44.095 42.059 0.173 0.000 1.298 439 L HN 0.802 nan 8.230 nan 0.000 0.420 440 K N 2.878 123.233 120.400 -0.075 0.000 2.569 440 K HA 0.451 4.773 4.320 0.003 0.000 0.259 440 K C -2.853 173.465 176.600 -0.470 0.000 0.932 440 K CA -1.350 54.747 56.287 -0.316 0.000 0.833 440 K CB 2.712 35.110 32.500 -0.169 0.000 1.340 440 K HN 0.129 nan 8.250 nan 0.000 0.429 441 P HA -0.080 nan 4.420 nan 0.000 0.267 441 P C -1.378 175.779 177.300 -0.238 0.000 1.195 441 P CA 0.235 63.019 63.100 -0.527 0.000 0.773 441 P CB 0.458 31.820 31.700 -0.563 0.000 0.837 442 E N 0.809 120.947 120.200 -0.104 0.000 2.246 442 E HA 0.435 4.787 4.350 0.003 0.000 0.266 442 E C 0.500 177.128 176.600 0.046 0.000 0.880 442 E CA -0.439 55.935 56.400 -0.044 0.000 0.762 442 E CB 0.543 30.215 29.700 -0.046 0.000 1.180 442 E HN 0.649 nan 8.360 nan 0.000 0.416 443 G N 3.856 112.647 108.800 -0.016 0.000 2.184 443 G HA2 -0.320 3.642 3.960 0.003 0.000 0.264 443 G HA3 -0.320 3.642 3.960 0.003 0.000 0.264 443 G C -0.082 174.716 174.900 -0.171 0.000 0.975 443 G CA 0.285 45.383 45.100 -0.003 0.000 0.642 443 G HN 0.524 nan 8.290 nan 0.000 0.536 444 F N 2.731 122.256 119.950 -0.707 0.000 2.538 444 F HA 0.479 5.008 4.527 0.003 0.000 0.382 444 F C 0.597 176.052 175.800 -0.574 0.000 1.069 444 F CA -0.728 56.504 58.000 -1.280 0.000 1.138 444 F CB 0.306 38.607 39.000 -1.165 0.000 1.068 444 F HN 0.587 nan 8.300 nan 0.000 0.556 445 V N 5.712 125.312 119.914 -0.523 0.000 2.914 445 V HA 0.929 5.051 4.120 0.003 0.000 0.314 445 V C -0.685 175.223 176.094 -0.310 0.000 1.084 445 V CA -0.562 61.494 62.300 -0.407 0.000 0.963 445 V CB 1.171 32.875 31.823 -0.199 0.000 1.025 445 V HN 0.894 nan 8.190 nan 0.000 0.432 446 V N -0.617 119.199 119.914 -0.163 0.000 3.188 446 V HA 0.725 4.847 4.120 0.003 0.000 0.305 446 V C -0.892 175.189 176.094 -0.022 0.000 1.232 446 V CA -0.956 61.360 62.300 0.027 0.000 1.043 446 V CB 2.125 33.873 31.823 -0.126 0.000 1.068 446 V HN 1.029 nan 8.190 nan 0.000 0.439 447 K N 1.152 121.525 120.400 -0.044 0.000 2.203 447 K HA 0.900 5.222 4.320 0.003 0.000 0.251 447 K C -0.725 175.761 176.600 -0.190 0.000 0.944 447 K CA -0.438 55.698 56.287 -0.253 0.000 0.829 447 K CB 2.257 34.550 32.500 -0.345 0.000 1.125 447 K HN 1.266 nan 8.250 nan 0.000 0.430 448 A N 2.637 125.279 122.820 -0.296 0.000 2.414 448 A HA 0.397 4.719 4.320 0.003 0.000 0.286 448 A C -1.403 176.089 177.584 -0.153 0.000 1.073 448 A CA -1.029 50.808 52.037 -0.334 0.000 0.727 448 A CB 0.610 19.176 19.000 -0.723 0.000 1.215 448 A HN 0.639 nan 8.150 nan 0.000 0.430 449 K N 1.453 121.820 120.400 -0.054 0.000 2.172 449 K HA 0.612 4.933 4.320 0.003 0.000 0.276 449 K C 0.341 177.008 176.600 0.112 0.000 1.013 449 K CA -0.385 55.925 56.287 0.038 0.000 0.913 449 K CB 1.444 33.943 32.500 -0.001 0.000 1.055 449 K HN 0.400 nan 8.250 nan 0.000 0.461 450 S N 1.463 117.245 115.700 0.136 0.000 2.560 450 S HA 0.004 4.476 4.470 0.003 0.000 0.284 450 S C 0.392 174.938 174.600 -0.090 0.000 1.327 450 S CA -0.401 57.783 58.200 -0.027 0.000 1.055 450 S CB 0.306 63.478 63.200 -0.046 0.000 0.868 450 S HN 0.639 nan 8.310 nan 0.000 0.506 451 K N 2.151 122.445 120.400 -0.177 0.000 2.551 451 K HA 0.058 4.380 4.320 0.003 0.000 0.192 451 K C 0.021 176.554 176.600 -0.112 0.000 1.027 451 K CA 0.075 56.286 56.287 -0.127 0.000 1.059 451 K CB -0.132 32.279 32.500 -0.148 0.000 0.831 451 K HN 0.620 nan 8.250 nan 0.000 0.508 452 K N 1.008 121.343 120.400 -0.108 0.000 3.177 452 K HA -0.184 4.138 4.320 0.003 0.000 0.266 452 K C -0.346 176.215 176.600 -0.065 0.000 0.937 452 K CA 0.714 56.959 56.287 -0.070 0.000 0.702 452 K CB -1.696 30.779 32.500 -0.042 0.000 1.365 452 K HN 0.469 nan 8.250 nan 0.000 0.466 453 I N -2.913 117.607 120.570 -0.083 0.000 2.474 453 I HA 0.687 4.859 4.170 0.003 0.000 0.294 453 I C -2.297 173.840 176.117 0.033 0.000 1.005 453 I CA -2.614 58.642 61.300 -0.072 0.000 1.113 453 I CB 2.194 40.096 38.000 -0.163 0.000 1.289 453 I HN -0.190 nan 8.210 nan 0.000 0.436 454 P HA 0.528 nan 4.420 nan 0.000 0.282 454 P C -1.303 176.073 177.300 0.127 0.000 1.259 454 P CA -0.377 62.763 63.100 0.068 0.000 0.826 454 P CB 1.784 33.498 31.700 0.023 0.000 1.064 455 L N -2.132 119.125 121.223 0.058 0.000 2.389 455 L HA 1.002 5.344 4.340 0.003 0.000 0.249 455 L C 0.225 177.088 176.870 -0.013 0.000 1.083 455 L CA -1.171 53.683 54.840 0.023 0.000 0.876 455 L CB 0.089 42.102 42.059 -0.077 0.000 1.489 455 L HN 0.845 nan 8.230 nan 0.000 0.412 456 G N -1.834 106.956 108.800 -0.016 0.000 2.479 456 G HA2 0.487 4.449 3.960 0.003 0.000 0.686 456 G HA3 0.487 4.449 3.960 0.003 0.000 0.686 456 G C -0.129 174.771 174.900 -0.000 0.000 1.295 456 G CA -0.122 44.968 45.100 -0.018 0.000 0.922 456 G HN 1.450 nan 8.290 nan 0.000 0.582 457 G N -1.125 107.676 108.800 0.001 0.000 2.647 457 G HA2 0.515 4.477 3.960 0.003 0.000 0.234 457 G HA3 0.515 4.477 3.960 0.003 0.000 0.234 457 G C 0.422 175.327 174.900 0.009 0.000 1.252 457 G CA 0.702 45.807 45.100 0.008 0.000 0.846 457 G HN 1.460 nan 8.290 nan 0.000 0.589 458 I N 0.000 120.577 120.570 0.012 0.000 2.984 458 I HA 0.000 4.172 4.170 0.003 0.000 0.288 458 I CA 0.000 61.307 61.300 0.011 0.000 1.566 458 I CB 0.000 38.008 38.000 0.014 0.000 1.214 458 I HN 0.000 nan 8.210 nan 0.000 0.494