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 3i99_1_A DATA FIRST_RESID 9 DATA SEQUENCE TTXQIQLGAN LKPYHTFGIE QLAAQLVVAE SIDDLKALYC SAEWASLPKL DATA SEQUENCE IIGKGSNXLF TCHYTGXIVV NRLNGIEHQQ DDDYHRLHVA GGEDWPSLVS DATA SEQUENCE WCVEQGIGGL ENLALIPGCA GSAPIQNIGA YGVEFKDVCD YVEYLCLETG DATA SEQUENCE TVKRLTXEEC QFGYRDSIFK HQLYQKAVVT AVGLKFAKAW QPIIQYGPLK DATA SEQUENCE DLSSDCAIHD VYQRVCATRX EKLPDPAVXG NAGSFFKNPV ISQQAFARLQ DATA SEQUENCE IEHPDVVAYP AEQGVKVAAG WLIDQAGLKG HQIGGAKVHP KQALVIVNTG DATA SEQUENCE DASAQDVLXL AADIQQRVFN CYGIELEHEV RFIGESEETN 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.711 174.700 0.018 0.000 1.109 9 T CA 0.000 62.112 62.100 0.020 0.000 1.349 9 T CB 0.000 68.878 68.868 0.017 0.000 0.612 13 I N 3.686 124.255 120.570 -0.002 0.000 2.533 13 I HA 0.092 4.256 4.170 -0.010 0.000 0.284 13 I C 0.259 176.363 176.117 -0.021 0.000 1.109 13 I CA 0.096 61.376 61.300 -0.035 0.000 1.412 13 I CB 0.527 38.542 38.000 0.024 0.000 1.396 13 I HN 0.542 nan 8.210 nan 0.000 0.543 14 Q N 6.778 126.548 119.800 -0.050 0.000 2.294 14 Q HA 0.483 4.817 4.340 -0.010 0.000 0.257 14 Q C -0.408 175.568 176.000 -0.040 0.000 0.955 14 Q CA -0.414 55.367 55.803 -0.037 0.000 0.936 14 Q CB 1.914 30.623 28.738 -0.048 0.000 1.188 14 Q HN 0.502 nan 8.270 nan 0.000 0.420 15 L N 0.131 121.341 121.223 -0.021 0.000 2.325 15 L HA 0.469 4.803 4.340 -0.010 0.000 0.279 15 L C 1.141 177.991 176.870 -0.032 0.000 1.054 15 L CA -0.633 54.193 54.840 -0.022 0.000 0.804 15 L CB 0.994 43.048 42.059 -0.008 0.000 1.200 15 L HN 0.901 nan 8.230 nan 0.000 0.436 16 G N 2.159 110.931 108.800 -0.046 0.000 2.356 16 G HA2 -0.214 3.740 3.960 -0.010 0.000 0.296 16 G HA3 -0.214 3.740 3.960 -0.010 0.000 0.296 16 G C 0.331 175.197 174.900 -0.057 0.000 1.022 16 G CA 0.221 45.283 45.100 -0.062 0.000 0.961 16 G HN 0.942 nan 8.290 nan 0.000 0.510 17 A N 0.111 122.894 122.820 -0.062 0.000 2.450 17 A HA 0.526 4.840 4.320 -0.010 0.000 0.255 17 A C 0.810 178.375 177.584 -0.032 0.000 1.096 17 A CA -0.153 51.861 52.037 -0.038 0.000 0.778 17 A CB 0.364 19.313 19.000 -0.085 0.000 1.031 17 A HN 0.588 nan 8.150 nan 0.000 0.494 18 N N 1.991 120.708 118.700 0.029 0.000 2.513 18 N HA 0.113 4.847 4.740 -0.010 0.000 0.268 18 N C 0.472 176.056 175.510 0.123 0.000 1.180 18 N CA -0.028 53.046 53.050 0.040 0.000 0.948 18 N CB 0.672 39.188 38.487 0.048 0.000 1.083 18 N HN 0.639 nan 8.380 nan 0.000 0.455 19 L N 3.242 124.507 121.223 0.070 0.000 2.567 19 L HA 0.076 4.410 4.340 -0.010 0.000 0.225 19 L C 2.142 179.222 176.870 0.350 0.000 1.119 19 L CA 0.142 55.059 54.840 0.129 0.000 0.871 19 L CB 0.027 41.891 42.059 -0.325 0.000 1.036 19 L HN 0.527 nan 8.230 nan 0.000 0.459 20 K N 0.816 121.352 120.400 0.226 0.000 2.063 20 K HA -0.160 4.154 4.320 -0.010 0.000 0.208 20 K C -0.579 176.026 176.600 0.007 0.000 1.048 20 K CA 1.404 57.766 56.287 0.125 0.000 0.928 20 K CB -0.940 31.587 32.500 0.045 0.000 0.713 20 K HN 0.254 nan 8.250 nan 0.000 0.442 21 P HA -0.113 nan 4.420 nan 0.000 0.234 21 P C 0.175 177.208 177.300 -0.444 0.000 1.167 21 P CA 1.116 64.008 63.100 -0.347 0.000 0.763 21 P CB 0.063 31.404 31.700 -0.598 0.000 0.835 22 Y N -2.026 118.343 120.300 0.115 0.000 2.481 22 Y HA 0.160 4.704 4.550 -0.010 0.000 0.247 22 Y C 1.261 177.331 175.900 0.284 0.000 1.151 22 Y CA -0.292 57.893 58.100 0.143 0.000 1.238 22 Y CB 0.083 38.589 38.460 0.077 0.000 1.179 22 Y HN 0.116 nan 8.280 nan 0.000 0.524 23 H N -3.141 116.073 119.070 0.240 0.000 3.012 23 H HA 0.288 4.838 4.556 -0.010 0.000 0.367 23 H C 0.514 175.940 175.328 0.162 0.000 1.211 23 H CA -0.310 55.885 56.048 0.245 0.000 1.139 23 H CB 1.265 31.279 29.762 0.420 0.000 1.838 23 H HN 0.015 nan 8.280 nan 0.000 0.550 24 T N -1.486 113.071 114.554 0.004 0.000 3.055 24 T HA -0.008 4.336 4.350 -0.010 0.000 0.265 24 T C 1.517 176.115 174.700 -0.171 0.000 1.111 24 T CA 0.350 62.383 62.100 -0.112 0.000 1.118 24 T CB -0.470 68.339 68.868 -0.099 0.000 0.909 24 T HN 0.420 nan 8.240 nan 0.000 0.501 25 F N 2.430 122.305 119.950 -0.125 0.000 2.269 25 F HA 0.175 4.696 4.527 -0.011 0.000 0.301 25 F C 2.066 177.752 175.800 -0.189 0.000 1.082 25 F CA 0.787 58.751 58.000 -0.059 0.000 1.360 25 F CB -0.486 38.613 39.000 0.165 0.000 1.041 25 F HN 0.427 nan 8.300 nan 0.000 0.512 26 G N 1.550 110.121 108.800 -0.382 0.000 2.273 26 G HA2 -0.326 3.628 3.960 -0.010 0.000 0.280 26 G HA3 -0.326 3.628 3.960 -0.010 0.000 0.280 26 G C 0.092 174.998 174.900 0.010 0.000 1.047 26 G CA 0.040 44.998 45.100 -0.237 0.000 0.869 26 G HN 0.336 nan 8.290 nan 0.000 0.502 27 I N 0.020 120.713 120.570 0.204 0.000 2.428 27 I HA 0.259 4.423 4.170 -0.010 0.000 0.289 27 I C 0.875 177.148 176.117 0.260 0.000 1.019 27 I CA -0.790 60.672 61.300 0.269 0.000 1.351 27 I CB 1.157 39.327 38.000 0.282 0.000 1.412 27 I HN 0.226 nan 8.210 nan 0.000 0.513 28 E N 5.708 125.998 120.200 0.150 0.000 2.493 28 E HA 0.081 4.425 4.350 -0.010 0.000 0.255 28 E C -0.760 175.907 176.600 0.112 0.000 0.999 28 E CA 0.500 56.968 56.400 0.113 0.000 0.934 28 E CB 0.433 30.177 29.700 0.074 0.000 0.940 28 E HN 0.415 nan 8.360 nan 0.000 0.473 29 Q N 2.996 122.845 119.800 0.081 0.000 2.791 29 Q HA 0.438 4.772 4.340 -0.010 0.000 0.280 29 Q C -2.172 173.795 176.000 -0.055 0.000 0.928 29 Q CA -0.834 54.993 55.803 0.039 0.000 0.819 29 Q CB 0.700 29.464 28.738 0.043 0.000 1.552 29 Q HN 0.419 nan 8.270 nan 0.000 0.410 30 L N -0.656 120.494 121.223 -0.120 0.000 2.341 30 L HA 1.132 5.466 4.340 -0.010 0.000 0.254 30 L C -1.277 175.494 176.870 -0.165 0.000 1.040 30 L CA -1.189 53.552 54.840 -0.166 0.000 0.837 30 L CB 1.127 43.083 42.059 -0.173 0.000 1.425 30 L HN 0.668 nan 8.230 nan 0.000 0.414 31 A N -0.079 122.656 122.820 -0.141 0.000 2.331 31 A HA 0.810 5.124 4.320 -0.010 0.000 0.320 31 A C 1.017 178.576 177.584 -0.041 0.000 1.138 31 A CA -0.136 51.873 52.037 -0.046 0.000 0.790 31 A CB 1.216 20.146 19.000 -0.118 0.000 1.206 31 A HN 1.508 nan 8.150 nan 0.000 0.470 32 A N 1.727 124.543 122.820 -0.006 0.000 1.927 32 A HA -0.062 4.252 4.320 -0.010 0.000 0.220 32 A C 1.026 178.596 177.584 -0.023 0.000 1.185 32 A CA 2.204 54.225 52.037 -0.027 0.000 0.639 32 A CB -0.254 18.729 19.000 -0.029 0.000 0.820 32 A HN 0.847 nan 8.150 nan 0.000 0.451 33 Q N -2.455 117.338 119.800 -0.010 0.000 2.391 33 Q HA 0.731 5.066 4.340 -0.010 0.000 0.279 33 Q C -1.547 174.403 176.000 -0.084 0.000 1.028 33 Q CA -0.345 55.435 55.803 -0.038 0.000 0.836 33 Q CB 2.330 31.057 28.738 -0.018 0.000 1.414 33 Q HN 0.493 nan 8.270 nan 0.000 0.397 34 L N 2.077 123.218 121.223 -0.137 0.000 2.472 34 L HA 0.911 5.245 4.340 -0.010 0.000 0.260 34 L C -2.013 174.731 176.870 -0.210 0.000 0.963 34 L CA -0.803 53.907 54.840 -0.218 0.000 0.829 34 L CB 2.233 44.094 42.059 -0.330 0.000 1.348 34 L HN 0.539 nan 8.230 nan 0.000 0.408 35 V N 4.385 124.157 119.914 -0.236 0.000 2.932 35 V HA 0.586 4.700 4.120 -0.010 0.000 0.307 35 V C -1.322 174.667 176.094 -0.176 0.000 1.147 35 V CA -0.414 61.756 62.300 -0.216 0.000 0.951 35 V CB 2.601 34.232 31.823 -0.320 0.000 1.031 35 V HN 0.519 nan 8.190 nan 0.000 0.426 36 V N 5.954 125.798 119.914 -0.116 0.000 2.383 36 V HA 0.770 4.884 4.120 -0.010 0.000 0.275 36 V C 0.628 176.683 176.094 -0.065 0.000 1.036 36 V CA 0.112 62.375 62.300 -0.063 0.000 0.889 36 V CB 1.113 32.934 31.823 -0.005 0.000 0.985 36 V HN 1.117 nan 8.190 nan 0.000 0.459 37 A N 3.829 126.618 122.820 -0.051 0.000 2.306 37 A HA 0.732 5.046 4.320 -0.010 0.000 0.314 37 A C 0.522 178.100 177.584 -0.010 0.000 1.164 37 A CA -0.367 51.649 52.037 -0.035 0.000 0.822 37 A CB 0.789 19.779 19.000 -0.016 0.000 1.130 37 A HN 0.876 nan 8.150 nan 0.000 0.496 38 E N 0.019 120.217 120.200 -0.003 0.000 2.639 38 E HA 0.118 4.462 4.350 -0.010 0.000 0.225 38 E C -0.335 176.271 176.600 0.011 0.000 0.921 38 E CA 0.571 56.974 56.400 0.004 0.000 1.184 38 E CB 0.739 30.442 29.700 0.005 0.000 1.160 38 E HN 0.770 nan 8.360 nan 0.000 0.547 39 S N -1.026 114.683 115.700 0.016 0.000 2.607 39 S HA 0.391 4.855 4.470 -0.010 0.000 0.273 39 S C 0.800 175.418 174.600 0.030 0.000 1.148 39 S CA -0.727 57.487 58.200 0.024 0.000 0.833 39 S CB 0.921 64.137 63.200 0.026 0.000 1.130 39 S HN 0.017 nan 8.310 nan 0.000 0.470 40 I N 1.035 121.626 120.570 0.034 0.000 2.151 40 I HA -0.238 3.926 4.170 -0.010 0.000 0.243 40 I C 1.763 177.907 176.117 0.045 0.000 1.080 40 I CA 1.780 63.102 61.300 0.037 0.000 1.339 40 I CB -0.445 37.577 38.000 0.036 0.000 1.039 40 I HN 0.668 nan 8.210 nan 0.000 0.409 41 D N 0.753 121.180 120.400 0.044 0.000 2.149 41 D HA -0.180 4.454 4.640 -0.010 0.000 0.198 41 D C 1.794 178.134 176.300 0.067 0.000 0.990 41 D CA 1.229 55.262 54.000 0.054 0.000 0.839 41 D CB -0.452 40.377 40.800 0.048 0.000 0.948 41 D HN 0.329 nan 8.370 nan 0.000 0.460 42 D N 0.172 120.603 120.400 0.051 0.000 2.104 42 D HA -0.103 4.531 4.640 -0.010 0.000 0.194 42 D C 2.337 178.671 176.300 0.058 0.000 0.994 42 D CA 0.487 54.510 54.000 0.038 0.000 0.830 42 D CB -0.348 40.453 40.800 0.003 0.000 0.959 42 D HN 0.241 nan 8.370 nan 0.000 0.452 43 L N 0.453 121.725 121.223 0.082 0.000 2.093 43 L HA -0.141 4.193 4.340 -0.010 0.000 0.208 43 L C 2.375 179.371 176.870 0.210 0.000 1.085 43 L CA 1.078 56.016 54.840 0.163 0.000 0.755 43 L CB -0.250 41.870 42.059 0.103 0.000 0.904 43 L HN -0.025 nan 8.230 nan 0.000 0.435 44 K N 0.153 120.635 120.400 0.136 0.000 2.026 44 K HA -0.152 4.162 4.320 -0.010 0.000 0.208 44 K C 2.275 178.978 176.600 0.171 0.000 1.048 44 K CA 1.428 57.798 56.287 0.138 0.000 0.929 44 K CB -0.290 32.264 32.500 0.090 0.000 0.713 44 K HN 0.277 nan 8.250 nan 0.000 0.439 45 A N 1.415 124.340 122.820 0.175 0.000 1.902 45 A HA -0.143 4.171 4.320 -0.010 0.000 0.217 45 A C 2.138 179.935 177.584 0.355 0.000 1.181 45 A CA 1.305 53.501 52.037 0.264 0.000 0.623 45 A CB -0.657 18.528 19.000 0.308 0.000 0.818 45 A HN 0.158 nan 8.150 nan 0.000 0.443 46 L N -2.765 118.564 121.223 0.176 0.000 2.046 46 L HA -0.178 4.156 4.340 -0.010 0.000 0.208 46 L C 2.423 179.305 176.870 0.020 0.000 1.077 46 L CA 1.497 56.336 54.840 -0.002 0.000 0.747 46 L CB -0.414 41.497 42.059 -0.246 0.000 0.896 46 L HN 0.502 nan 8.230 nan 0.000 0.432 47 Y N -2.451 117.905 120.300 0.092 0.000 2.524 47 Y HA 0.093 4.636 4.550 -0.010 0.000 0.270 47 Y C 1.473 177.425 175.900 0.086 0.000 1.094 47 Y CA -0.048 58.099 58.100 0.078 0.000 1.276 47 Y CB 0.446 38.934 38.460 0.046 0.000 1.130 47 Y HN 0.057 nan 8.280 nan 0.000 0.536 48 C N 1.004 120.449 119.300 0.240 0.000 2.667 48 C HA 0.584 5.038 4.460 -0.010 0.000 0.261 48 C C 0.271 175.335 174.990 0.123 0.000 1.590 48 C CA -0.716 58.397 59.018 0.158 0.000 1.668 48 C CB -1.715 26.104 27.740 0.131 0.000 2.962 48 C HN 0.339 nan 8.230 nan 0.000 0.525 49 S N -0.375 115.400 115.700 0.125 0.000 2.596 49 S HA 0.713 5.177 4.470 -0.010 0.000 0.270 49 S C 0.471 175.097 174.600 0.043 0.000 1.155 49 S CA 0.259 58.507 58.200 0.080 0.000 0.827 49 S CB 1.183 64.442 63.200 0.098 0.000 1.130 49 S HN 0.393 nan 8.310 nan 0.000 0.467 50 A N 0.505 123.317 122.820 -0.013 0.000 2.019 50 A HA 0.118 4.432 4.320 -0.010 0.000 0.219 50 A C 0.921 178.432 177.584 -0.122 0.000 1.164 50 A CA 1.159 53.166 52.037 -0.050 0.000 0.644 50 A CB -0.771 18.192 19.000 -0.062 0.000 0.805 50 A HN 0.866 nan 8.150 nan 0.000 0.449 51 E N -0.727 119.336 120.200 -0.229 0.000 2.259 51 E HA 0.180 4.524 4.350 -0.010 0.000 0.281 51 E C -0.331 176.016 176.600 -0.422 0.000 1.037 51 E CA -0.535 55.519 56.400 -0.576 0.000 0.854 51 E CB 0.079 29.137 29.700 -1.071 0.000 1.051 51 E HN 0.442 nan 8.360 nan 0.000 0.409 52 W N 1.794 123.070 121.300 -0.041 0.000 2.589 52 W HA -0.341 4.313 4.660 -0.010 0.000 0.272 52 W C 0.904 177.382 176.519 -0.068 0.000 1.060 52 W CA 0.490 57.798 57.345 -0.061 0.000 0.533 52 W CB -2.283 27.125 29.460 -0.087 0.000 2.084 52 W HN 0.673 nan 8.180 nan 0.000 1.371 53 A N 0.813 123.686 122.820 0.089 0.000 2.076 53 A HA -0.161 4.153 4.320 -0.010 0.000 0.220 53 A C 2.049 179.656 177.584 0.038 0.000 1.160 53 A CA 2.733 54.802 52.037 0.054 0.000 0.653 53 A CB -0.771 18.242 19.000 0.022 0.000 0.801 53 A HN 0.530 nan 8.150 nan 0.000 0.455 54 S N -0.554 115.167 115.700 0.034 0.000 2.383 54 S HA 0.071 4.535 4.470 -0.010 0.000 0.227 54 S C 0.645 175.260 174.600 0.025 0.000 1.026 54 S CA 0.420 58.633 58.200 0.022 0.000 0.981 54 S CB -0.557 62.649 63.200 0.010 0.000 0.818 54 S HN 0.368 nan 8.310 nan 0.000 0.472 55 L N 2.718 123.966 121.223 0.043 0.000 2.307 55 L HA 0.500 4.834 4.340 -0.010 0.000 0.282 55 L C -2.509 174.364 176.870 0.004 0.000 1.051 55 L CA -2.637 52.215 54.840 0.019 0.000 0.804 55 L CB 0.751 42.829 42.059 0.031 0.000 1.197 55 L HN -0.012 nan 8.230 nan 0.000 0.431 56 P HA 0.136 nan 4.420 nan 0.000 0.268 56 P C -1.257 176.067 177.300 0.040 0.000 1.208 56 P CA -0.202 62.906 63.100 0.014 0.000 0.777 56 P CB 0.486 32.188 31.700 0.002 0.000 0.875 57 K N 1.156 121.587 120.400 0.052 0.000 2.427 57 K HA 0.618 4.932 4.320 -0.010 0.000 0.252 57 K C -1.250 175.427 176.600 0.128 0.000 0.931 57 K CA -0.850 55.450 56.287 0.022 0.000 0.793 57 K CB 1.754 34.100 32.500 -0.257 0.000 1.211 57 K HN 0.232 nan 8.250 nan 0.000 0.426 58 L N 4.037 125.329 121.223 0.115 0.000 2.349 58 L HA 0.492 4.826 4.340 -0.010 0.000 0.278 58 L C -1.257 175.633 176.870 0.034 0.000 0.996 58 L CA -0.850 54.031 54.840 0.069 0.000 0.825 58 L CB 1.272 43.316 42.059 -0.026 0.000 1.243 58 L HN 0.631 nan 8.230 nan 0.000 0.412 59 I N 6.766 127.384 120.570 0.080 0.000 2.416 59 I HA 0.456 4.620 4.170 -0.010 0.000 0.288 59 I C -0.285 175.835 176.117 0.005 0.000 1.051 59 I CA -0.026 61.314 61.300 0.066 0.000 1.375 59 I CB 0.513 38.550 38.000 0.062 0.000 1.407 59 I HN 0.604 nan 8.210 nan 0.000 0.516 60 I N 5.071 125.640 120.570 -0.001 0.000 2.785 60 I HA 0.845 5.009 4.170 -0.010 0.000 0.302 60 I C 0.392 176.517 176.117 0.013 0.000 1.069 60 I CA -0.633 60.672 61.300 0.008 0.000 1.045 60 I CB 1.903 39.933 38.000 0.050 0.000 1.236 60 I HN 0.581 nan 8.210 nan 0.000 0.429 61 G N 3.406 112.212 108.800 0.010 0.000 2.722 61 G HA2 0.162 4.116 3.960 -0.010 0.000 0.201 61 G HA3 0.162 4.116 3.960 -0.010 0.000 0.201 61 G C 0.609 175.547 174.900 0.063 0.000 1.926 61 G CA -0.211 44.900 45.100 0.019 0.000 0.872 61 G HN 0.596 nan 8.290 nan 0.000 0.581 62 K N 1.058 121.491 120.400 0.056 0.000 2.417 62 K HA 0.174 4.488 4.320 -0.010 0.000 0.196 62 K C 1.317 177.990 176.600 0.122 0.000 1.023 62 K CA 0.457 56.794 56.287 0.083 0.000 1.122 62 K CB 0.345 32.876 32.500 0.051 0.000 0.850 62 K HN 0.639 nan 8.250 nan 0.000 0.521 63 G N 2.676 111.556 108.800 0.132 0.000 2.379 63 G HA2 -0.318 3.636 3.960 -0.010 0.000 0.297 63 G HA3 -0.318 3.636 3.960 -0.010 0.000 0.297 63 G C 0.691 175.679 174.900 0.147 0.000 1.004 63 G CA 0.953 46.164 45.100 0.185 0.000 0.921 63 G HN 0.406 nan 8.290 nan 0.000 0.511 64 S N -1.833 113.898 115.700 0.051 0.000 2.575 64 S HA 0.332 4.796 4.470 -0.010 0.000 0.215 64 S C 0.638 175.221 174.600 -0.028 0.000 0.966 64 S CA 0.493 58.695 58.200 0.004 0.000 0.911 64 S CB 0.506 63.691 63.200 -0.025 0.000 0.780 64 S HN 0.746 nan 8.310 nan 0.000 0.514 68 F N 3.573 123.488 119.950 -0.058 0.000 2.456 68 F HA 0.472 4.993 4.527 -0.010 0.000 0.358 68 F C 1.518 177.303 175.800 -0.026 0.000 1.095 68 F CA 0.176 58.141 58.000 -0.058 0.000 1.216 68 F CB 1.504 40.414 39.000 -0.150 0.000 1.125 68 F HN 0.529 nan 8.300 nan 0.000 0.549 69 T N 1.009 115.660 114.554 0.161 0.000 2.975 69 T HA 0.207 4.551 4.350 -0.010 0.000 0.257 69 T C -0.346 174.399 174.700 0.075 0.000 1.003 69 T CA 0.351 62.482 62.100 0.051 0.000 0.932 69 T CB -0.115 68.758 68.868 0.009 0.000 1.087 69 T HN 0.798 nan 8.240 nan 0.000 0.512 70 C N -0.621 118.769 119.300 0.150 0.000 3.253 70 C HA 0.488 4.943 4.460 -0.010 0.000 0.362 70 C C -0.426 174.704 174.990 0.233 0.000 1.487 70 C CA -1.692 57.401 59.018 0.126 0.000 1.179 70 C CB 0.081 27.854 27.740 0.055 0.000 1.660 70 C HN 0.410 nan 8.230 nan 0.000 0.438 71 H N 0.247 119.350 119.070 0.055 0.000 3.192 71 H HA 0.040 4.590 4.556 -0.010 0.000 0.295 71 H C -0.871 174.499 175.328 0.069 0.000 0.943 71 H CA 0.818 56.891 56.048 0.042 0.000 1.416 71 H CB 0.224 29.991 29.762 0.007 0.000 1.434 71 H HN 0.612 nan 8.280 nan 0.000 0.565 72 Y N 3.756 124.092 120.300 0.059 0.000 2.404 72 Y HA -0.011 4.533 4.550 -0.010 0.000 0.344 72 Y C 1.265 177.170 175.900 0.010 0.000 0.995 72 Y CA -0.386 57.737 58.100 0.040 0.000 1.201 72 Y CB 0.741 39.198 38.460 -0.005 0.000 1.151 72 Y HN 0.668 nan 8.280 nan 0.000 0.517 73 T N 1.191 115.454 114.554 -0.485 0.000 3.086 73 T HA 0.337 4.681 4.350 -0.010 0.000 0.250 73 T C 0.826 175.315 174.700 -0.352 0.000 1.074 73 T CA 0.190 62.111 62.100 -0.298 0.000 0.988 73 T CB -0.235 68.532 68.868 -0.168 0.000 0.988 73 T HN 0.683 nan 8.240 nan 0.000 0.530 77 V N 5.697 125.535 119.914 -0.128 0.000 2.378 77 V HA 0.442 4.556 4.120 -0.010 0.000 0.288 77 V C -0.035 176.018 176.094 -0.069 0.000 1.016 77 V CA -0.741 61.494 62.300 -0.108 0.000 0.840 77 V CB 1.997 33.796 31.823 -0.040 0.000 0.994 77 V HN 0.421 nan 8.190 nan 0.000 0.431 78 V N 4.339 124.200 119.914 -0.088 0.000 2.364 78 V HA 0.290 4.404 4.120 -0.010 0.000 0.272 78 V C 0.450 176.541 176.094 -0.004 0.000 1.036 78 V CA -0.631 61.648 62.300 -0.035 0.000 0.880 78 V CB 1.401 33.216 31.823 -0.014 0.000 0.991 78 V HN 0.866 nan 8.190 nan 0.000 0.460 79 N N 5.279 123.985 118.700 0.009 0.000 2.402 79 N HA 0.132 4.866 4.740 -0.010 0.000 0.259 79 N C 0.322 175.840 175.510 0.013 0.000 1.167 79 N CA -0.034 53.019 53.050 0.006 0.000 0.949 79 N CB 0.269 38.751 38.487 -0.008 0.000 1.212 79 N HN 0.407 nan 8.380 nan 0.000 0.493 80 R N 3.443 123.950 120.500 0.011 0.000 2.816 80 R HA 0.225 4.559 4.340 -0.010 0.000 0.382 80 R C -0.646 175.657 176.300 0.005 0.000 1.140 80 R CA -0.710 55.397 56.100 0.013 0.000 1.050 80 R CB -0.277 30.035 30.300 0.020 0.000 1.396 80 R HN 0.415 nan 8.270 nan 0.000 0.583 81 L N 1.469 122.693 121.223 0.001 0.000 2.477 81 L HA 0.109 4.443 4.340 -0.010 0.000 0.272 81 L C 0.580 177.445 176.870 -0.007 0.000 1.157 81 L CA 0.768 55.608 54.840 0.001 0.000 0.889 81 L CB -0.020 42.040 42.059 0.002 0.000 1.158 81 L HN 0.089 nan 8.230 nan 0.000 0.473 82 N N 1.705 120.400 118.700 -0.009 0.000 2.430 82 N HA 0.839 5.573 4.740 -0.010 0.000 0.298 82 N C -0.350 175.145 175.510 -0.025 0.000 1.130 82 N CA -0.447 52.588 53.050 -0.025 0.000 0.894 82 N CB 1.726 40.197 38.487 -0.027 0.000 1.209 82 N HN 0.660 nan 8.380 nan 0.000 0.503 83 G N 1.056 109.823 108.800 -0.055 0.000 2.249 83 G HA2 0.165 4.119 3.960 -0.010 0.000 0.252 83 G HA3 0.165 4.119 3.960 -0.010 0.000 0.252 83 G C -1.608 173.235 174.900 -0.095 0.000 1.697 83 G CA -0.812 44.257 45.100 -0.052 0.000 0.916 83 G HN 0.429 nan 8.290 nan 0.000 0.725 84 I N 2.171 122.645 120.570 -0.161 0.000 2.439 84 I HA 0.381 4.545 4.170 -0.010 0.000 0.285 84 I C 0.049 176.096 176.117 -0.116 0.000 1.021 84 I CA -0.767 60.390 61.300 -0.238 0.000 1.091 84 I CB 1.917 39.539 38.000 -0.631 0.000 1.242 84 I HN 0.640 nan 8.210 nan 0.000 0.439 85 E N 5.945 126.169 120.200 0.041 0.000 2.207 85 E HA 0.451 4.795 4.350 -0.010 0.000 0.270 85 E C -1.227 175.514 176.600 0.235 0.000 0.927 85 E CA -0.770 55.705 56.400 0.125 0.000 0.799 85 E CB 2.753 32.533 29.700 0.134 0.000 1.172 85 E HN 0.612 nan 8.360 nan 0.000 0.404 86 H N 1.113 120.279 119.070 0.160 0.000 2.600 86 H HA 0.226 4.776 4.556 -0.010 0.000 0.357 86 H C -1.115 174.335 175.328 0.204 0.000 1.106 86 H CA -0.567 55.624 56.048 0.240 0.000 1.193 86 H CB 2.039 32.021 29.762 0.366 0.000 1.594 86 H HN 0.750 nan 8.280 nan 0.000 0.526 87 Q N 3.883 123.662 119.800 -0.036 0.000 2.648 87 Q HA 0.346 4.680 4.340 -0.010 0.000 0.300 87 Q C -2.059 173.877 176.000 -0.107 0.000 0.954 87 Q CA -1.071 54.614 55.803 -0.197 0.000 0.757 87 Q CB 3.143 31.874 28.738 -0.012 0.000 1.482 87 Q HN 0.758 nan 8.270 nan 0.000 0.437 88 Q N 0.864 120.613 119.800 -0.086 0.000 2.320 88 Q HA 0.430 4.764 4.340 -0.010 0.000 0.272 88 Q C -1.556 174.433 176.000 -0.017 0.000 1.023 88 Q CA -0.793 54.995 55.803 -0.026 0.000 0.855 88 Q CB 1.958 30.637 28.738 -0.099 0.000 1.367 88 Q HN 0.575 nan 8.270 nan 0.000 0.406 89 D N 1.063 121.479 120.400 0.026 0.000 2.398 89 D HA 0.064 4.698 4.640 -0.010 0.000 0.264 89 D C 0.468 176.759 176.300 -0.015 0.000 1.263 89 D CA -0.262 53.764 54.000 0.042 0.000 1.037 89 D CB 0.740 41.627 40.800 0.145 0.000 1.101 89 D HN 0.554 nan 8.370 nan 0.000 0.551 90 D N -0.485 119.913 120.400 -0.004 0.000 2.144 90 D HA -0.101 4.533 4.640 -0.010 0.000 0.200 90 D C 0.928 177.184 176.300 -0.073 0.000 0.978 90 D CA 1.106 55.087 54.000 -0.031 0.000 0.833 90 D CB 0.149 40.940 40.800 -0.015 0.000 0.961 90 D HN 0.333 nan 8.370 nan 0.000 0.470 91 D N -1.635 118.715 120.400 -0.084 0.000 2.380 91 D HA 0.014 4.648 4.640 -0.010 0.000 0.212 91 D C 0.149 176.155 176.300 -0.491 0.000 1.021 91 D CA 0.366 54.197 54.000 -0.282 0.000 0.884 91 D CB 0.711 41.318 40.800 -0.321 0.000 1.001 91 D HN 0.249 nan 8.370 nan 0.000 0.506 92 Y N -0.283 120.005 120.300 -0.020 0.000 2.553 92 Y HA 0.289 4.833 4.550 -0.010 0.000 0.347 92 Y C 0.278 176.145 175.900 -0.055 0.000 1.019 92 Y CA -1.049 57.062 58.100 0.020 0.000 1.032 92 Y CB 1.644 40.145 38.460 0.068 0.000 1.284 92 Y HN -0.165 nan 8.280 nan 0.000 0.466 93 H N 2.044 121.378 119.070 0.439 0.000 2.467 93 H HA 0.562 5.112 4.556 -0.010 0.000 0.331 93 H C -0.637 174.927 175.328 0.392 0.000 1.120 93 H CA -0.545 55.770 56.048 0.445 0.000 1.270 93 H CB 1.547 31.613 29.762 0.508 0.000 1.466 93 H HN 0.523 nan 8.280 nan 0.000 0.504 94 R N 1.828 122.613 120.500 0.474 0.000 2.628 94 R HA 0.426 4.760 4.340 -0.010 0.000 0.288 94 R C -1.242 175.279 176.300 0.368 0.000 0.980 94 R CA -1.003 55.274 56.100 0.295 0.000 0.891 94 R CB 1.890 32.304 30.300 0.191 0.000 1.188 94 R HN 0.190 nan 8.270 nan 0.000 0.450 95 L N 1.700 123.074 121.223 0.252 0.000 2.370 95 L HA 0.384 4.718 4.340 -0.010 0.000 0.266 95 L C -0.800 176.180 176.870 0.184 0.000 1.002 95 L CA -0.826 54.170 54.840 0.261 0.000 0.818 95 L CB 1.557 43.761 42.059 0.242 0.000 1.325 95 L HN 0.599 nan 8.230 nan 0.000 0.418 96 H N 1.755 120.885 119.070 0.100 0.000 2.638 96 H HA 0.703 5.253 4.556 -0.010 0.000 0.317 96 H C -1.467 173.885 175.328 0.040 0.000 1.006 96 H CA -0.509 55.591 56.048 0.087 0.000 1.222 96 H CB 1.134 30.989 29.762 0.155 0.000 1.419 96 H HN 0.268 nan 8.280 nan 0.000 0.489 97 V N 4.786 124.559 119.914 -0.235 0.000 2.357 97 V HA 0.499 4.613 4.120 -0.010 0.000 0.284 97 V C 0.549 176.511 176.094 -0.220 0.000 1.018 97 V CA -0.633 61.565 62.300 -0.169 0.000 0.841 97 V CB 0.880 32.661 31.823 -0.070 0.000 0.991 97 V HN 1.064 nan 8.190 nan 0.000 0.437 98 A N 3.767 126.500 122.820 -0.145 0.000 2.561 98 A HA 0.411 4.725 4.320 -0.010 0.000 0.234 98 A C 1.649 179.198 177.584 -0.059 0.000 1.055 98 A CA 0.584 52.569 52.037 -0.085 0.000 0.756 98 A CB 0.191 19.173 19.000 -0.029 0.000 0.986 98 A HN 1.189 nan 8.150 nan 0.000 0.505 99 G N 1.589 110.359 108.800 -0.049 0.000 2.471 99 G HA2 0.080 4.034 3.960 -0.010 0.000 0.219 99 G HA3 0.080 4.034 3.960 -0.010 0.000 0.219 99 G C 1.129 176.013 174.900 -0.027 0.000 1.125 99 G CA 1.025 46.097 45.100 -0.046 0.000 0.775 99 G HN 1.182 nan 8.290 nan 0.000 0.548 100 G N -0.158 108.632 108.800 -0.017 0.000 2.813 100 G HA2 0.111 4.065 3.960 -0.010 0.000 0.209 100 G HA3 0.111 4.065 3.960 -0.010 0.000 0.209 100 G C 0.569 175.472 174.900 0.006 0.000 1.150 100 G CA -0.300 44.798 45.100 -0.004 0.000 0.785 100 G HN 0.285 nan 8.290 nan 0.000 0.535 101 E N 1.267 121.466 120.200 -0.001 0.000 2.414 101 E HA 0.008 4.352 4.350 -0.010 0.000 0.263 101 E C -0.561 176.063 176.600 0.040 0.000 1.000 101 E CA -0.014 56.382 56.400 -0.007 0.000 0.914 101 E CB 1.034 30.707 29.700 -0.046 0.000 0.948 101 E HN 0.225 nan 8.360 nan 0.000 0.444 102 D N 2.620 123.038 120.400 0.029 0.000 2.417 102 D HA -0.091 4.543 4.640 -0.010 0.000 0.250 102 D C 0.755 177.118 176.300 0.105 0.000 1.166 102 D CA -0.011 54.032 54.000 0.072 0.000 0.881 102 D CB 0.450 41.275 40.800 0.040 0.000 1.164 102 D HN 0.467 nan 8.370 nan 0.000 0.467 103 W N 5.056 126.357 121.300 0.002 0.000 2.378 103 W HA -0.069 4.585 4.660 -0.010 0.000 0.313 103 W C -1.245 175.306 176.519 0.055 0.000 1.197 103 W CA 0.644 58.004 57.345 0.025 0.000 1.304 103 W CB -1.255 28.214 29.460 0.015 0.000 1.148 103 W HN 0.501 nan 8.180 nan 0.000 0.494 104 P HA -0.165 nan 4.420 nan 0.000 0.216 104 P C 1.937 179.241 177.300 0.006 0.000 1.153 104 P CA 2.748 65.907 63.100 0.098 0.000 0.858 104 P CB -0.264 31.516 31.700 0.133 0.000 0.789 105 S N -0.381 115.321 115.700 0.003 0.000 2.370 105 S HA -0.159 4.305 4.470 -0.010 0.000 0.226 105 S C 1.791 176.359 174.600 -0.055 0.000 1.033 105 S CA 1.123 59.317 58.200 -0.009 0.000 1.011 105 S CB -1.221 61.974 63.200 -0.007 0.000 0.852 105 S HN 0.090 nan 8.310 nan 0.000 0.457 106 L N 1.986 123.111 121.223 -0.164 0.000 2.046 106 L HA -0.016 4.318 4.340 -0.010 0.000 0.208 106 L C 2.101 178.827 176.870 -0.240 0.000 1.077 106 L CA 1.528 56.232 54.840 -0.227 0.000 0.747 106 L CB -0.598 41.227 42.059 -0.391 0.000 0.896 106 L HN 0.139 nan 8.230 nan 0.000 0.432 107 V N -0.286 119.395 119.914 -0.389 0.000 2.427 107 V HA -0.209 3.905 4.120 -0.010 0.000 0.248 107 V C 2.755 178.677 176.094 -0.286 0.000 1.051 107 V CA 1.551 63.657 62.300 -0.323 0.000 1.048 107 V CB -1.035 30.665 31.823 -0.206 0.000 0.666 107 V HN 0.742 nan 8.190 nan 0.000 0.456 108 S N -0.982 114.618 115.700 -0.167 0.000 2.419 108 S HA -0.270 4.194 4.470 -0.010 0.000 0.233 108 S C 1.650 176.108 174.600 -0.237 0.000 1.016 108 S CA 1.398 59.448 58.200 -0.250 0.000 0.974 108 S CB -0.715 62.483 63.200 -0.004 0.000 0.786 108 S HN 0.749 nan 8.310 nan 0.000 0.492 109 W N 1.324 122.447 121.300 -0.296 0.000 2.441 109 W HA 0.040 4.694 4.660 -0.010 0.000 0.302 109 W C 2.411 178.727 176.519 -0.337 0.000 1.191 109 W CA 0.713 57.899 57.345 -0.264 0.000 1.327 109 W CB -0.837 28.493 29.460 -0.216 0.000 1.128 109 W HN 0.332 nan 8.180 nan 0.000 0.522 110 C N -0.110 119.058 119.300 -0.219 0.000 2.393 110 C HA -0.243 4.211 4.460 -0.010 0.000 0.276 110 C C 2.774 177.380 174.990 -0.640 0.000 1.215 110 C CA 1.480 60.211 59.018 -0.478 0.000 1.743 110 C CB -1.409 26.080 27.740 -0.418 0.000 2.044 110 C HN 0.257 nan 8.230 nan 0.000 0.464 111 V N 1.903 121.450 119.914 -0.612 0.000 2.252 111 V HA -0.271 3.843 4.120 -0.010 0.000 0.249 111 V C 2.499 178.266 176.094 -0.545 0.000 1.056 111 V CA 2.635 64.553 62.300 -0.636 0.000 1.022 111 V CB -1.067 30.205 31.823 -0.918 0.000 0.641 111 V HN 0.762 nan 8.190 nan 0.000 0.445 112 E N 0.055 119.940 120.200 -0.525 0.000 2.204 112 E HA -0.246 4.098 4.350 -0.010 0.000 0.195 112 E C 1.936 178.217 176.600 -0.531 0.000 0.990 112 E CA 1.335 57.461 56.400 -0.457 0.000 0.821 112 E CB -0.434 29.045 29.700 -0.368 0.000 0.750 112 E HN 0.536 nan 8.360 nan 0.000 0.477 113 Q N 0.172 119.524 119.800 -0.746 0.000 2.482 113 Q HA 0.071 4.405 4.340 -0.010 0.000 0.209 113 Q C 1.140 176.809 176.000 -0.552 0.000 0.961 113 Q CA 0.924 56.280 55.803 -0.745 0.000 0.945 113 Q CB 0.408 28.461 28.738 -1.141 0.000 1.012 113 Q HN 0.593 nan 8.270 nan 0.000 0.515 114 G N 1.608 110.101 108.800 -0.512 0.000 2.160 114 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.251 114 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.251 114 G C 0.144 174.733 174.900 -0.518 0.000 1.008 114 G CA 0.056 44.891 45.100 -0.443 0.000 0.724 114 G HN 0.378 nan 8.290 nan 0.000 0.514 115 I N 2.034 122.204 120.570 -0.667 0.000 2.294 115 I HA 0.409 4.573 4.170 -0.010 0.000 0.295 115 I C 1.334 177.007 176.117 -0.740 0.000 1.098 115 I CA 0.040 60.887 61.300 -0.756 0.000 1.277 115 I CB 0.798 38.279 38.000 -0.864 0.000 1.434 115 I HN 0.157 nan 8.210 nan 0.000 0.498 116 G N 3.408 111.822 108.800 -0.643 0.000 2.415 116 G HA2 0.482 4.436 3.960 -0.010 0.000 0.269 116 G HA3 0.482 4.436 3.960 -0.010 0.000 0.269 116 G C 0.737 175.390 174.900 -0.412 0.000 1.209 116 G CA 0.388 44.970 45.100 -0.864 0.000 0.835 116 G HN 0.926 nan 8.290 nan 0.000 0.534 117 G N 0.306 108.988 108.800 -0.197 0.000 2.425 117 G HA2 -0.167 3.787 3.960 -0.010 0.000 0.177 117 G HA3 -0.167 3.787 3.960 -0.010 0.000 0.177 117 G C 0.773 175.778 174.900 0.175 0.000 0.999 117 G CA 0.359 45.612 45.100 0.255 0.000 0.723 117 G HN 0.804 nan 8.290 nan 0.000 0.491 118 L N 1.857 123.019 121.223 -0.101 0.000 2.616 118 L HA 0.367 4.701 4.340 -0.010 0.000 0.229 118 L C 2.492 179.438 176.870 0.126 0.000 1.110 118 L CA 1.492 56.377 54.840 0.075 0.000 0.884 118 L CB 0.078 42.070 42.059 -0.112 0.000 1.115 118 L HN 0.361 nan 8.230 nan 0.000 0.481 119 E N -0.793 119.463 120.200 0.093 0.000 2.150 119 E HA -0.223 4.121 4.350 -0.010 0.000 0.193 119 E C 1.105 177.843 176.600 0.230 0.000 0.985 119 E CA 1.226 57.736 56.400 0.184 0.000 0.814 119 E CB -0.691 29.095 29.700 0.143 0.000 0.752 119 E HN 0.409 nan 8.360 nan 0.000 0.466 120 N N 0.559 119.392 118.700 0.222 0.000 2.430 120 N HA -0.086 4.648 4.740 -0.010 0.000 0.186 120 N C 0.916 176.590 175.510 0.272 0.000 1.032 120 N CA 0.633 53.812 53.050 0.214 0.000 0.893 120 N CB -0.125 38.502 38.487 0.234 0.000 0.957 120 N HN 0.122 nan 8.380 nan 0.000 0.442 121 L N 0.288 121.703 121.223 0.321 0.000 2.611 121 L HA 0.342 4.676 4.340 -0.010 0.000 0.229 121 L C 0.491 177.647 176.870 0.478 0.000 1.137 121 L CA -0.775 54.328 54.840 0.438 0.000 0.901 121 L CB -1.440 41.006 42.059 0.645 0.000 1.098 121 L HN -0.035 nan 8.230 nan 0.000 0.456 122 A N -0.261 122.743 122.820 0.308 0.000 2.587 122 A HA 0.138 4.452 4.320 -0.010 0.000 0.235 122 A C 1.438 179.140 177.584 0.197 0.000 1.044 122 A CA 0.283 52.460 52.037 0.233 0.000 0.754 122 A CB -0.314 18.648 19.000 -0.063 0.000 0.968 122 A HN 0.482 nan 8.150 nan 0.000 0.509 123 L N 0.202 121.543 121.223 0.196 0.000 4.813 123 L HA -0.233 4.101 4.340 -0.010 0.000 0.434 123 L C 0.154 177.135 176.870 0.186 0.000 1.106 123 L CA 0.127 55.056 54.840 0.147 0.000 0.991 123 L CB -2.001 40.083 42.059 0.041 0.000 2.005 123 L HN 0.708 nan 8.230 nan 0.000 0.817 124 I N 1.981 122.725 120.570 0.290 0.000 2.581 124 I HA 0.092 4.256 4.170 -0.010 0.000 0.285 124 I C -1.469 174.750 176.117 0.170 0.000 1.129 124 I CA -1.302 60.097 61.300 0.166 0.000 1.397 124 I CB 0.127 38.154 38.000 0.044 0.000 1.399 124 I HN -0.181 nan 8.210 nan 0.000 0.537 125 P HA 0.334 nan 4.420 nan 0.000 0.272 125 P C 0.106 177.424 177.300 0.031 0.000 1.230 125 P CA 0.060 63.200 63.100 0.067 0.000 0.788 125 P CB 0.829 32.538 31.700 0.014 0.000 0.949 126 G N -0.689 108.146 108.800 0.058 0.000 2.357 126 G HA2 0.028 3.982 3.960 -0.010 0.000 0.643 126 G HA3 0.028 3.982 3.960 -0.010 0.000 0.643 126 G C -1.358 173.597 174.900 0.092 0.000 1.358 126 G CA -0.917 44.195 45.100 0.020 0.000 0.986 126 G HN 0.627 nan 8.290 nan 0.000 0.620 127 C N 0.647 119.970 119.300 0.037 0.000 2.370 127 C HA 0.689 5.143 4.460 -0.010 0.000 0.354 127 C C 2.281 177.308 174.990 0.063 0.000 1.218 127 C CA 0.570 59.624 59.018 0.060 0.000 2.154 127 C CB 0.800 28.544 27.740 0.006 0.000 2.391 127 C HN 1.614 nan 8.230 nan 0.000 0.540 128 A N 2.431 125.351 122.820 0.165 0.000 1.948 128 A HA -0.051 4.263 4.320 -0.010 0.000 0.220 128 A C 2.216 179.775 177.584 -0.041 0.000 1.177 128 A CA 2.336 54.506 52.037 0.221 0.000 0.636 128 A CB -1.061 18.080 19.000 0.234 0.000 0.815 128 A HN 1.153 nan 8.150 nan 0.000 0.449 129 G N -0.852 107.900 108.800 -0.080 0.000 2.432 129 G HA2 -0.089 3.865 3.960 -0.010 0.000 0.219 129 G HA3 -0.089 3.865 3.960 -0.010 0.000 0.219 129 G C 1.646 176.385 174.900 -0.269 0.000 1.135 129 G CA 1.234 46.234 45.100 -0.167 0.000 0.767 129 G HN 0.551 nan 8.290 nan 0.000 0.550 130 S N 1.047 116.603 115.700 -0.239 0.000 2.489 130 S HA 0.212 4.676 4.470 -0.010 0.000 0.228 130 S C 2.625 176.972 174.600 -0.422 0.000 0.995 130 S CA 0.697 58.724 58.200 -0.287 0.000 0.934 130 S CB -0.011 63.065 63.200 -0.206 0.000 0.771 130 S HN 0.558 nan 8.310 nan 0.000 0.522 131 A N 3.025 125.500 122.820 -0.575 0.000 1.883 131 A HA -0.061 4.253 4.320 -0.010 0.000 0.217 131 A C 0.011 176.985 177.584 -1.017 0.000 1.186 131 A CA 1.476 52.969 52.037 -0.906 0.000 0.624 131 A CB -1.718 16.549 19.000 -1.221 0.000 0.822 131 A HN 0.442 nan 8.150 nan 0.000 0.444 132 P HA -0.077 nan 4.420 nan 0.000 0.223 132 P C 1.370 178.646 177.300 -0.040 0.000 1.151 132 P CA 0.594 63.379 63.100 -0.526 0.000 0.787 132 P CB -0.182 31.464 31.700 -0.090 0.000 0.788 133 I N 0.156 120.615 120.570 -0.185 0.000 2.163 133 I HA -0.187 3.977 4.170 -0.010 0.000 0.243 133 I C 1.912 178.021 176.117 -0.013 0.000 1.085 133 I CA 1.753 63.030 61.300 -0.039 0.000 1.347 133 I CB -1.683 36.229 38.000 -0.147 0.000 1.044 133 I HN 0.131 nan 8.210 nan 0.000 0.408 134 Q N 0.343 120.063 119.800 -0.134 0.000 2.189 134 Q HA 0.070 4.404 4.340 -0.010 0.000 0.221 134 Q C -0.279 175.620 176.000 -0.167 0.000 0.848 134 Q CA -0.349 55.363 55.803 -0.151 0.000 1.007 134 Q CB 0.092 28.702 28.738 -0.213 0.000 1.116 134 Q HN 0.381 nan 8.270 nan 0.000 0.481 135 N N 1.876 120.490 118.700 -0.144 0.000 2.669 135 N HA -0.196 4.538 4.740 -0.010 0.000 0.266 135 N C -0.391 174.996 175.510 -0.205 0.000 1.024 135 N CA 0.319 53.252 53.050 -0.195 0.000 0.766 135 N CB -1.292 37.139 38.487 -0.094 0.000 0.898 135 N HN 0.544 nan 8.380 nan 0.000 0.548 136 I N -1.464 118.938 120.570 -0.279 0.000 2.880 136 I HA 0.400 4.564 4.170 -0.010 0.000 0.296 136 I C 1.152 177.180 176.117 -0.148 0.000 1.220 136 I CA 0.368 61.511 61.300 -0.260 0.000 1.435 136 I CB 0.476 38.236 38.000 -0.400 0.000 1.339 136 I HN 0.347 nan 8.210 nan 0.000 0.583 137 G N 3.443 112.172 108.800 -0.118 0.000 2.704 137 G HA2 0.822 4.776 3.960 -0.010 0.000 0.293 137 G HA3 0.822 4.776 3.960 -0.010 0.000 0.293 137 G C -1.688 173.163 174.900 -0.083 0.000 1.421 137 G CA -0.351 44.708 45.100 -0.068 0.000 0.870 137 G HN 1.248 nan 8.290 nan 0.000 0.492 138 A N -0.442 122.328 122.820 -0.085 0.000 2.590 138 A HA 0.631 4.945 4.320 -0.010 0.000 0.294 138 A C -0.418 177.084 177.584 -0.136 0.000 1.046 138 A CA -0.529 51.414 52.037 -0.156 0.000 0.684 138 A CB -0.032 18.993 19.000 0.041 0.000 1.279 138 A HN 1.877 nan 8.150 nan 0.000 0.415 139 Y N 0.031 120.202 120.300 -0.215 0.000 3.617 139 Y HA -0.198 4.346 4.550 -0.010 0.000 0.215 139 Y C 1.725 177.413 175.900 -0.355 0.000 1.178 139 Y CA 2.072 60.051 58.100 -0.201 0.000 1.517 139 Y CB -1.298 37.160 38.460 -0.004 0.000 1.457 139 Y HN 2.615 nan 8.280 nan 0.000 0.615 140 G N -2.090 106.307 108.800 -0.672 0.000 2.157 140 G HA2 -0.149 3.805 3.960 -0.010 0.000 0.239 140 G HA3 -0.149 3.805 3.960 -0.010 0.000 0.239 140 G C -0.264 174.530 174.900 -0.178 0.000 0.982 140 G CA -0.168 44.539 45.100 -0.656 0.000 0.650 140 G HN 0.621 nan 8.290 nan 0.000 0.527 141 V N 0.093 119.954 119.914 -0.090 0.000 2.769 141 V HA 0.773 4.887 4.120 -0.010 0.000 0.312 141 V C -0.035 176.059 176.094 -0.000 0.000 1.061 141 V CA -0.847 61.459 62.300 0.011 0.000 0.931 141 V CB 2.004 33.890 31.823 0.105 0.000 1.010 141 V HN 0.347 nan 8.190 nan 0.000 0.433 142 E N 1.110 121.312 120.200 0.003 0.000 2.343 142 E HA 0.346 4.690 4.350 -0.010 0.000 0.270 142 E C -0.073 176.512 176.600 -0.025 0.000 0.895 142 E CA -0.769 55.620 56.400 -0.019 0.000 0.767 142 E CB 2.455 32.130 29.700 -0.042 0.000 1.248 142 E HN 0.552 nan 8.360 nan 0.000 0.440 143 F N 3.070 122.895 119.950 -0.209 0.000 2.115 143 F HA -0.284 4.237 4.527 -0.010 0.000 0.300 143 F C 2.191 177.783 175.800 -0.346 0.000 1.092 143 F CA 2.345 60.187 58.000 -0.263 0.000 1.245 143 F CB 0.028 38.782 39.000 -0.410 0.000 0.995 143 F HN 0.442 nan 8.300 nan 0.000 0.481 144 K N -0.670 119.423 120.400 -0.510 0.000 2.281 144 K HA -0.195 4.119 4.320 -0.010 0.000 0.203 144 K C 1.391 177.860 176.600 -0.219 0.000 1.046 144 K CA 1.883 57.886 56.287 -0.472 0.000 0.938 144 K CB -0.582 31.804 32.500 -0.191 0.000 0.737 144 K HN 0.216 nan 8.250 nan 0.000 0.458 145 D N 1.039 121.335 120.400 -0.174 0.000 2.224 145 D HA -0.092 4.542 4.640 -0.010 0.000 0.205 145 D C 1.751 177.989 176.300 -0.103 0.000 0.965 145 D CA 1.470 55.428 54.000 -0.071 0.000 0.852 145 D CB 0.300 41.097 40.800 -0.004 0.000 0.947 145 D HN 0.350 nan 8.370 nan 0.000 0.494 146 V N -1.973 117.797 119.914 -0.240 0.000 3.528 146 V HA 0.269 4.383 4.120 -0.010 0.000 0.294 146 V C 0.692 176.455 176.094 -0.550 0.000 1.404 146 V CA -0.832 61.276 62.300 -0.320 0.000 1.065 146 V CB -0.422 31.306 31.823 -0.159 0.000 0.904 146 V HN 0.108 nan 8.190 nan 0.000 0.435 147 C N 1.442 120.393 119.300 -0.581 0.000 2.435 147 C HA 0.509 4.963 4.460 -0.010 0.000 0.375 147 C C 1.459 176.309 174.990 -0.233 0.000 1.281 147 C CA 0.484 59.168 59.018 -0.556 0.000 1.963 147 C CB 0.646 28.052 27.740 -0.558 0.000 2.490 147 C HN 0.664 nan 8.230 nan 0.000 0.557 148 D N 1.670 121.932 120.400 -0.230 0.000 2.369 148 D HA 0.183 4.817 4.640 -0.010 0.000 0.231 148 D C -0.119 176.254 176.300 0.122 0.000 0.967 148 D CA 1.219 55.168 54.000 -0.086 0.000 0.905 148 D CB 0.300 41.013 40.800 -0.145 0.000 1.044 148 D HN 0.807 nan 8.370 nan 0.000 0.487 149 Y N -2.523 117.837 120.300 0.101 0.000 2.689 149 Y HA 0.604 5.148 4.550 -0.010 0.000 0.333 149 Y C -1.460 174.590 175.900 0.250 0.000 1.208 149 Y CA -1.412 56.785 58.100 0.163 0.000 1.055 149 Y CB 1.003 39.537 38.460 0.123 0.000 1.304 149 Y HN -0.294 nan 8.280 nan 0.000 0.455 150 V N 1.369 121.572 119.914 0.481 0.000 2.656 150 V HA 0.452 4.566 4.120 -0.010 0.000 0.307 150 V C -0.805 175.582 176.094 0.488 0.000 1.051 150 V CA -0.820 61.741 62.300 0.435 0.000 0.893 150 V CB 1.745 33.854 31.823 0.476 0.000 0.999 150 V HN 0.816 nan 8.190 nan 0.000 0.426 151 E N 3.041 123.474 120.200 0.388 0.000 2.191 151 E HA 0.672 5.016 4.350 -0.010 0.000 0.274 151 E C -1.699 175.059 176.600 0.263 0.000 0.948 151 E CA -0.573 55.999 56.400 0.286 0.000 0.802 151 E CB 2.232 32.080 29.700 0.247 0.000 1.137 151 E HN 0.713 nan 8.360 nan 0.000 0.397 152 Y N 0.059 120.421 120.300 0.103 0.000 2.534 152 Y HA 0.480 5.024 4.550 -0.010 0.000 0.345 152 Y C -1.332 174.585 175.900 0.027 0.000 1.031 152 Y CA -1.655 56.472 58.100 0.045 0.000 1.022 152 Y CB 0.583 39.100 38.460 0.096 0.000 1.292 152 Y HN 0.361 nan 8.280 nan 0.000 0.459 153 L N 4.066 125.336 121.223 0.078 0.000 2.433 153 L HA 0.304 4.638 4.340 -0.010 0.000 0.275 153 L C -0.195 176.763 176.870 0.147 0.000 1.128 153 L CA -0.155 54.693 54.840 0.013 0.000 0.875 153 L CB 0.049 42.092 42.059 -0.028 0.000 1.171 153 L HN 0.928 nan 8.230 nan 0.000 0.463 154 C N 6.639 125.975 119.300 0.060 0.000 2.349 154 C HA 0.240 4.694 4.460 -0.010 0.000 0.348 154 C C 1.781 176.830 174.990 0.098 0.000 1.223 154 C CA -0.769 58.363 59.018 0.190 0.000 1.746 154 C CB -1.153 26.653 27.740 0.110 0.000 2.360 154 C HN 0.977 nan 8.230 nan 0.000 0.533 155 L N 3.732 125.008 121.223 0.087 0.000 2.265 155 L HA -0.096 4.238 4.340 -0.010 0.000 0.215 155 L C 2.482 179.395 176.870 0.071 0.000 1.117 155 L CA 1.527 56.402 54.840 0.058 0.000 0.782 155 L CB -0.479 41.601 42.059 0.035 0.000 0.914 155 L HN 0.792 nan 8.230 nan 0.000 0.441 156 E N -0.453 119.790 120.200 0.071 0.000 2.158 156 E HA -0.131 4.213 4.350 -0.010 0.000 0.191 156 E C 2.073 178.702 176.600 0.049 0.000 0.982 156 E CA 1.591 58.026 56.400 0.058 0.000 0.823 156 E CB 0.231 29.964 29.700 0.055 0.000 0.766 156 E HN 0.564 nan 8.360 nan 0.000 0.468 157 T N -4.360 110.221 114.554 0.045 0.000 3.034 157 T HA 0.222 4.566 4.350 -0.010 0.000 0.248 157 T C 1.565 176.282 174.700 0.029 0.000 1.040 157 T CA 0.513 62.631 62.100 0.029 0.000 1.107 157 T CB 0.735 69.611 68.868 0.015 0.000 0.932 157 T HN 0.191 nan 8.240 nan 0.000 0.474 158 G N 1.801 110.622 108.800 0.034 0.000 2.136 158 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.242 158 G HA3 -0.177 3.777 3.960 -0.010 0.000 0.242 158 G C 0.184 175.093 174.900 0.015 0.000 0.989 158 G CA 0.509 45.631 45.100 0.037 0.000 0.682 158 G HN 1.254 nan 8.290 nan 0.000 0.522 159 T N -2.970 111.578 114.554 -0.010 0.000 2.924 159 T HA 0.723 5.067 4.350 -0.010 0.000 0.291 159 T C -0.117 174.531 174.700 -0.088 0.000 1.045 159 T CA -0.500 61.578 62.100 -0.037 0.000 1.015 159 T CB 2.720 71.563 68.868 -0.041 0.000 1.103 159 T HN 0.775 nan 8.240 nan 0.000 0.496 160 V N 2.388 122.242 119.914 -0.101 0.000 2.488 160 V HA 0.379 4.493 4.120 -0.010 0.000 0.277 160 V C 0.351 176.297 176.094 -0.247 0.000 1.046 160 V CA -0.310 61.891 62.300 -0.164 0.000 0.986 160 V CB 0.583 32.358 31.823 -0.080 0.000 0.989 160 V HN 0.814 nan 8.190 nan 0.000 0.475 161 K N 4.060 124.160 120.400 -0.499 0.000 2.238 161 K HA 0.712 5.026 4.320 -0.010 0.000 0.239 161 K C -0.498 175.888 176.600 -0.358 0.000 0.987 161 K CA -0.971 55.021 56.287 -0.491 0.000 0.857 161 K CB 2.261 34.384 32.500 -0.628 0.000 1.154 161 K HN 0.525 nan 8.250 nan 0.000 0.439 162 R N 1.881 122.309 120.500 -0.121 0.000 2.621 162 R HA 0.436 4.770 4.340 -0.010 0.000 0.292 162 R C -1.448 174.946 176.300 0.157 0.000 0.969 162 R CA -0.551 55.580 56.100 0.050 0.000 0.887 162 R CB 0.918 31.195 30.300 -0.038 0.000 1.180 162 R HN 0.515 nan 8.270 nan 0.000 0.450 163 L N 3.289 124.679 121.223 0.278 0.000 2.329 163 L HA 0.427 4.761 4.340 -0.010 0.000 0.279 163 L C 0.834 177.829 176.870 0.208 0.000 1.014 163 L CA -0.870 54.096 54.840 0.211 0.000 0.814 163 L CB 2.081 44.260 42.059 0.200 0.000 1.257 163 L HN 0.835 nan 8.230 nan 0.000 0.424 167 E N 0.925 121.077 120.200 -0.080 0.000 2.409 167 E HA -0.024 4.320 4.350 -0.010 0.000 0.198 167 E C 1.334 177.785 176.600 -0.248 0.000 1.024 167 E CA 0.842 57.170 56.400 -0.120 0.000 0.861 167 E CB -0.257 29.409 29.700 -0.057 0.000 0.788 167 E HN 0.159 nan 8.360 nan 0.000 0.521 168 C N 0.492 119.562 119.300 -0.382 0.000 2.472 168 C HA -0.022 4.432 4.460 -0.010 0.000 0.278 168 C C 0.708 175.271 174.990 -0.712 0.000 1.447 168 C CA 0.015 58.610 59.018 -0.705 0.000 1.773 168 C CB -0.867 26.117 27.740 -1.260 0.000 1.793 168 C HN 0.482 nan 8.230 nan 0.000 0.544 169 Q N -1.035 118.490 119.800 -0.459 0.000 2.452 169 Q HA -0.194 4.140 4.340 -0.010 0.000 0.318 169 Q C -0.697 175.218 176.000 -0.142 0.000 1.386 169 Q CA 0.143 55.797 55.803 -0.249 0.000 0.872 169 Q CB -1.415 27.197 28.738 -0.210 0.000 1.151 169 Q HN 0.569 nan 8.270 nan 0.000 0.417 170 F N 0.194 120.166 119.950 0.036 0.000 2.529 170 F HA 0.452 4.973 4.527 -0.010 0.000 0.365 170 F C 1.481 177.309 175.800 0.048 0.000 1.102 170 F CA 0.822 58.859 58.000 0.062 0.000 1.271 170 F CB 0.794 39.851 39.000 0.095 0.000 1.120 170 F HN 0.180 nan 8.300 nan 0.000 0.579 171 G N 1.198 110.164 108.800 0.276 0.000 2.866 171 G HA2 0.326 4.280 3.960 -0.010 0.000 0.289 171 G HA3 0.326 4.280 3.960 -0.010 0.000 0.289 171 G C -1.902 173.105 174.900 0.178 0.000 1.396 171 G CA -0.831 44.380 45.100 0.184 0.000 0.848 171 G HN 0.404 nan 8.290 nan 0.000 0.515 172 Y N 2.030 122.355 120.300 0.042 0.000 2.815 172 Y HA 0.139 4.683 4.550 -0.010 0.000 0.346 172 Y C 1.321 177.225 175.900 0.006 0.000 1.267 172 Y CA 0.031 58.137 58.100 0.010 0.000 1.604 172 Y CB 0.096 38.558 38.460 0.004 0.000 1.218 172 Y HN 0.536 nan 8.280 nan 0.000 0.527 173 R N 2.966 123.190 120.500 -0.460 0.000 3.416 173 R HA -0.262 4.072 4.340 -0.010 0.000 0.263 173 R C -1.232 174.952 176.300 -0.192 0.000 1.053 173 R CA 1.215 57.055 56.100 -0.433 0.000 0.705 173 R CB -1.965 27.924 30.300 -0.686 0.000 1.124 173 R HN 0.784 nan 8.270 nan 0.000 0.444 174 D N -1.239 119.143 120.400 -0.030 0.000 2.655 174 D HA 0.630 5.264 4.640 -0.010 0.000 0.229 174 D C -0.891 175.529 176.300 0.200 0.000 1.229 174 D CA 0.404 54.447 54.000 0.072 0.000 0.807 174 D CB 1.651 42.512 40.800 0.101 0.000 1.514 174 D HN 0.104 nan 8.370 nan 0.000 0.444 175 S N 1.080 116.898 115.700 0.197 0.000 2.661 175 S HA 0.278 4.743 4.470 -0.010 0.000 0.268 175 S C 0.631 175.272 174.600 0.068 0.000 1.162 175 S CA -0.805 57.494 58.200 0.165 0.000 0.817 175 S CB 0.264 63.669 63.200 0.342 0.000 1.141 175 S HN 0.470 nan 8.310 nan 0.000 0.477 176 I N 0.196 120.635 120.570 -0.219 0.000 2.423 176 I HA -0.063 4.101 4.170 -0.010 0.000 0.254 176 I C 1.150 177.051 176.117 -0.360 0.000 1.151 176 I CA 1.426 62.535 61.300 -0.317 0.000 1.421 176 I CB -0.234 37.423 38.000 -0.571 0.000 1.079 176 I HN 0.660 nan 8.210 nan 0.000 0.431 177 F N 0.808 120.723 119.950 -0.058 0.000 2.604 177 F HA -0.058 4.462 4.527 -0.010 0.000 0.298 177 F C 2.008 177.793 175.800 -0.026 0.000 1.131 177 F CA 0.764 58.725 58.000 -0.065 0.000 1.457 177 F CB -0.468 38.482 39.000 -0.083 0.000 1.095 177 F HN -0.068 nan 8.300 nan 0.000 0.574 178 K N -1.558 118.840 120.400 -0.003 0.000 2.374 178 K HA 0.133 4.447 4.320 -0.010 0.000 0.196 178 K C 0.287 176.493 176.600 -0.656 0.000 1.023 178 K CA 0.173 56.271 56.287 -0.315 0.000 1.103 178 K CB 0.184 32.425 32.500 -0.433 0.000 0.848 178 K HN 0.334 nan 8.250 nan 0.000 0.528 179 H N -0.581 118.461 119.070 -0.048 0.000 5.245 179 H HA 0.144 4.694 4.556 -0.010 0.000 0.096 179 H C 1.439 176.761 175.328 -0.011 0.000 1.319 179 H CA -0.306 55.710 56.048 -0.053 0.000 0.437 179 H CB -0.019 29.691 29.762 -0.087 0.000 1.673 179 H HN -0.136 nan 8.280 nan 0.000 0.157 180 Q N 0.519 120.372 119.800 0.088 0.000 2.173 180 Q HA -0.129 4.205 4.340 -0.010 0.000 0.208 180 Q C 1.428 177.416 176.000 -0.019 0.000 0.989 180 Q CA 1.558 57.367 55.803 0.010 0.000 0.872 180 Q CB -0.037 28.673 28.738 -0.048 0.000 0.909 180 Q HN 0.401 nan 8.270 nan 0.000 0.420 181 L N -0.197 120.978 121.223 -0.080 0.000 2.628 181 L HA 0.131 4.465 4.340 -0.010 0.000 0.229 181 L C 0.209 177.098 176.870 0.031 0.000 1.137 181 L CA -0.619 54.157 54.840 -0.107 0.000 0.909 181 L CB 0.038 41.896 42.059 -0.335 0.000 1.137 181 L HN 0.175 nan 8.230 nan 0.000 0.470 182 Y N 2.237 122.503 120.300 -0.056 0.000 2.721 182 Y HA -0.114 4.430 4.550 -0.010 0.000 0.329 182 Y C 1.204 177.096 175.900 -0.014 0.000 1.211 182 Y CA 0.107 58.185 58.100 -0.037 0.000 1.512 182 Y CB 0.019 38.435 38.460 -0.074 0.000 1.249 182 Y HN 0.254 nan 8.280 nan 0.000 0.549 183 Q N 2.273 121.720 119.800 -0.588 0.000 2.406 183 Q HA -0.345 3.989 4.340 -0.010 0.000 0.236 183 Q C 0.574 176.468 176.000 -0.178 0.000 0.799 183 Q CA 1.784 57.316 55.803 -0.453 0.000 1.286 183 Q CB -0.824 27.570 28.738 -0.573 0.000 1.615 183 Q HN 0.801 nan 8.270 nan 0.000 0.621 184 K N -0.872 119.462 120.400 -0.109 0.000 2.374 184 K HA 0.488 4.802 4.320 -0.010 0.000 0.202 184 K C -0.183 176.404 176.600 -0.023 0.000 1.040 184 K CA 0.582 56.843 56.287 -0.042 0.000 1.085 184 K CB 1.441 33.931 32.500 -0.016 0.000 0.873 184 K HN 0.227 nan 8.250 nan 0.000 0.539 185 A N 0.824 123.608 122.820 -0.060 0.000 2.459 185 A HA 0.521 4.835 4.320 -0.010 0.000 0.296 185 A C -1.259 176.277 177.584 -0.080 0.000 1.039 185 A CA -0.587 51.444 52.037 -0.010 0.000 0.698 185 A CB 1.489 20.378 19.000 -0.186 0.000 1.261 185 A HN -0.055 nan 8.150 nan 0.000 0.405 186 V N 3.044 122.910 119.914 -0.080 0.000 2.357 186 V HA 0.330 4.444 4.120 -0.010 0.000 0.284 186 V C 0.154 176.205 176.094 -0.072 0.000 1.018 186 V CA -0.633 61.560 62.300 -0.178 0.000 0.841 186 V CB 1.479 33.087 31.823 -0.358 0.000 0.991 186 V HN 0.703 nan 8.190 nan 0.000 0.437 187 V N 5.123 124.943 119.914 -0.155 0.000 2.572 187 V HA 0.141 4.255 4.120 -0.010 0.000 0.291 187 V C 1.452 177.508 176.094 -0.064 0.000 1.039 187 V CA 0.976 63.196 62.300 -0.133 0.000 1.055 187 V CB 1.427 33.038 31.823 -0.353 0.000 0.969 187 V HN 1.100 nan 8.190 nan 0.000 0.482 188 T N 0.880 115.436 114.554 0.003 0.000 2.971 188 T HA 0.643 4.987 4.350 -0.010 0.000 0.252 188 T C 0.290 174.985 174.700 -0.008 0.000 1.022 188 T CA 0.459 62.560 62.100 0.002 0.000 0.980 188 T CB 0.542 69.427 68.868 0.030 0.000 1.044 188 T HN 1.121 nan 8.240 nan 0.000 0.501 189 A N -0.078 122.736 122.820 -0.010 0.000 2.586 189 A HA 0.684 4.998 4.320 -0.010 0.000 0.291 189 A C -1.952 175.599 177.584 -0.055 0.000 1.062 189 A CA -0.680 51.294 52.037 -0.106 0.000 0.666 189 A CB 1.351 20.202 19.000 -0.247 0.000 1.281 189 A HN 0.278 nan 8.150 nan 0.000 0.421 190 V N 0.485 120.320 119.914 -0.130 0.000 2.638 190 V HA 0.686 4.800 4.120 -0.010 0.000 0.306 190 V C 0.552 176.478 176.094 -0.280 0.000 1.052 190 V CA 0.193 62.468 62.300 -0.041 0.000 0.885 190 V CB 2.020 33.922 31.823 0.133 0.000 0.999 190 V HN 1.600 nan 8.190 nan 0.000 0.424 191 G N 5.475 113.854 108.800 -0.703 0.000 2.319 191 G HA2 0.582 4.536 3.960 -0.010 0.000 0.308 191 G HA3 0.582 4.536 3.960 -0.010 0.000 0.308 191 G C -1.144 173.436 174.900 -0.532 0.000 1.117 191 G CA -0.257 44.215 45.100 -1.047 0.000 0.903 191 G HN 0.372 nan 8.290 nan 0.000 0.436 192 L N 1.605 122.630 121.223 -0.330 0.000 2.334 192 L HA 0.631 4.965 4.340 -0.010 0.000 0.276 192 L C 0.136 176.689 176.870 -0.529 0.000 1.014 192 L CA -1.080 53.496 54.840 -0.441 0.000 0.815 192 L CB 1.972 43.839 42.059 -0.319 0.000 1.268 192 L HN 0.545 nan 8.230 nan 0.000 0.428 193 K N 2.417 122.372 120.400 -0.742 0.000 2.471 193 K HA 0.666 4.980 4.320 -0.010 0.000 0.252 193 K C -1.927 174.371 176.600 -0.504 0.000 0.938 193 K CA -0.361 55.645 56.287 -0.468 0.000 0.796 193 K CB 1.128 33.428 32.500 -0.333 0.000 1.161 193 K HN 0.293 nan 8.250 nan 0.000 0.425 194 F N 2.226 122.359 119.950 0.305 0.000 2.536 194 F HA 0.447 4.967 4.527 -0.010 0.000 0.322 194 F C 0.270 176.336 175.800 0.444 0.000 1.144 194 F CA -0.948 57.257 58.000 0.341 0.000 0.924 194 F CB 1.876 41.035 39.000 0.266 0.000 1.181 194 F HN 0.545 nan 8.300 nan 0.000 0.438 195 A N 3.431 126.562 122.820 0.517 0.000 2.540 195 A HA 0.156 4.470 4.320 -0.010 0.000 0.239 195 A C 1.285 178.982 177.584 0.189 0.000 1.061 195 A CA -0.148 51.972 52.037 0.138 0.000 0.758 195 A CB 0.272 19.312 19.000 0.067 0.000 0.991 195 A HN 0.980 nan 8.150 nan 0.000 0.502 196 K N 1.683 122.094 120.400 0.017 0.000 2.283 196 K HA -0.024 4.290 4.320 -0.010 0.000 0.202 196 K C 0.858 177.523 176.600 0.108 0.000 1.048 196 K CA 1.186 57.519 56.287 0.077 0.000 0.948 196 K CB -0.034 32.432 32.500 -0.057 0.000 0.742 196 K HN 0.739 nan 8.250 nan 0.000 0.458 197 A N 1.492 124.350 122.820 0.062 0.000 2.798 197 A HA 0.072 4.386 4.320 -0.010 0.000 0.316 197 A C -1.006 176.672 177.584 0.157 0.000 1.506 197 A CA -0.496 51.592 52.037 0.085 0.000 1.162 197 A CB -0.634 18.373 19.000 0.013 0.000 1.138 197 A HN 0.362 nan 8.150 nan 0.000 0.532 198 W N 2.397 123.711 121.300 0.023 0.000 2.218 198 W HA 0.404 5.058 4.660 -0.010 0.000 0.326 198 W C -0.193 176.344 176.519 0.030 0.000 1.276 198 W CA 0.044 57.410 57.345 0.035 0.000 1.210 198 W CB 0.561 30.032 29.460 0.018 0.000 1.143 198 W HN 0.611 nan 8.180 nan 0.000 0.563 199 Q N 7.548 126.920 119.800 -0.713 0.000 2.339 199 Q HA 0.266 4.600 4.340 -0.010 0.000 0.268 199 Q C -2.093 173.223 176.000 -1.140 0.000 1.027 199 Q CA -2.085 53.242 55.803 -0.793 0.000 0.759 199 Q CB 1.558 30.096 28.738 -0.333 0.000 1.244 199 Q HN 0.220 nan 8.270 nan 0.000 0.464 200 P HA 0.012 nan 4.420 nan 0.000 0.265 200 P C -0.712 176.405 177.300 -0.306 0.000 1.193 200 P CA 0.350 62.944 63.100 -0.844 0.000 0.765 200 P CB 0.599 31.957 31.700 -0.570 0.000 0.823 201 I N 3.915 124.438 120.570 -0.078 0.000 2.330 201 I HA 0.304 4.468 4.170 -0.010 0.000 0.289 201 I C 0.654 176.828 176.117 0.096 0.000 1.001 201 I CA 0.019 61.335 61.300 0.026 0.000 1.193 201 I CB 0.861 38.912 38.000 0.085 0.000 1.345 201 I HN 0.243 nan 8.210 nan 0.000 0.461 202 I N 5.761 126.384 120.570 0.088 0.000 2.891 202 I HA 0.126 4.290 4.170 -0.010 0.000 0.327 202 I C 0.452 176.612 176.117 0.072 0.000 1.479 202 I CA 0.349 61.700 61.300 0.085 0.000 0.856 202 I CB 0.037 38.052 38.000 0.026 0.000 1.750 202 I HN 0.477 nan 8.210 nan 0.000 0.575 203 Q N 0.145 120.009 119.800 0.108 0.000 2.217 203 Q HA 0.326 4.660 4.340 -0.010 0.000 0.217 203 Q C -0.811 175.058 176.000 -0.218 0.000 0.844 203 Q CA 0.382 56.138 55.803 -0.079 0.000 0.957 203 Q CB 0.847 29.476 28.738 -0.181 0.000 1.127 203 Q HN 0.379 nan 8.270 nan 0.000 0.503 204 Y N -0.120 120.237 120.300 0.096 0.000 2.409 204 Y HA 0.500 5.043 4.550 -0.010 0.000 0.339 204 Y C 1.435 177.458 175.900 0.205 0.000 1.033 204 Y CA -0.001 58.176 58.100 0.128 0.000 1.094 204 Y CB 1.393 39.914 38.460 0.102 0.000 1.210 204 Y HN 0.228 nan 8.280 nan 0.000 0.456 205 G N 3.134 112.118 108.800 0.307 0.000 2.661 205 G HA2 -0.326 3.628 3.960 -0.010 0.000 0.327 205 G HA3 -0.326 3.628 3.960 -0.010 0.000 0.327 205 G C -1.715 173.297 174.900 0.187 0.000 1.320 205 G CA 0.316 45.580 45.100 0.272 0.000 0.997 205 G HN 0.581 nan 8.290 nan 0.000 0.543 206 P HA 0.188 nan 4.420 nan 0.000 0.242 206 P C 1.827 179.156 177.300 0.048 0.000 1.197 206 P CA 0.380 63.526 63.100 0.077 0.000 0.765 206 P CB -0.046 31.681 31.700 0.044 0.000 0.936 207 L N -0.634 120.632 121.223 0.071 0.000 2.465 207 L HA -0.040 4.294 4.340 -0.010 0.000 0.224 207 L C 1.969 178.870 176.870 0.052 0.000 1.145 207 L CA 1.036 55.908 54.840 0.052 0.000 0.834 207 L CB -0.552 41.559 42.059 0.087 0.000 0.944 207 L HN 0.014 nan 8.230 nan 0.000 0.451 208 K N -0.062 120.370 120.400 0.053 0.000 2.362 208 K HA -0.126 4.188 4.320 -0.010 0.000 0.200 208 K C 1.067 177.677 176.600 0.018 0.000 1.046 208 K CA 0.835 57.137 56.287 0.025 0.000 0.952 208 K CB 0.001 32.510 32.500 0.015 0.000 0.753 208 K HN 0.317 nan 8.250 nan 0.000 0.466 209 D N 0.352 120.765 120.400 0.022 0.000 2.347 209 D HA -0.037 4.597 4.640 -0.010 0.000 0.213 209 D C 0.428 176.737 176.300 0.014 0.000 0.985 209 D CA 0.434 54.443 54.000 0.016 0.000 0.879 209 D CB 0.157 40.967 40.800 0.015 0.000 0.919 209 D HN -0.016 nan 8.370 nan 0.000 0.526 210 L N 0.176 121.410 121.223 0.018 0.000 2.456 210 L HA 0.243 4.577 4.340 -0.010 0.000 0.257 210 L C 0.663 177.542 176.870 0.016 0.000 1.162 210 L CA -0.107 54.746 54.840 0.021 0.000 0.808 210 L CB 1.263 43.342 42.059 0.032 0.000 1.136 210 L HN -0.268 nan 8.230 nan 0.000 0.466 211 S N -1.191 114.519 115.700 0.018 0.000 2.648 211 S HA 0.369 4.833 4.470 -0.010 0.000 0.305 211 S C 0.734 175.336 174.600 0.002 0.000 1.094 211 S CA 0.010 58.215 58.200 0.008 0.000 0.983 211 S CB 1.363 64.570 63.200 0.012 0.000 1.101 211 S HN 0.687 nan 8.310 nan 0.000 0.514 212 S N 0.786 116.477 115.700 -0.016 0.000 2.603 212 S HA 0.010 4.474 4.470 -0.010 0.000 0.220 212 S C 0.313 174.889 174.600 -0.041 0.000 0.967 212 S CA 0.597 58.768 58.200 -0.047 0.000 0.920 212 S CB -0.434 62.730 63.200 -0.059 0.000 0.773 212 S HN 0.745 nan 8.310 nan 0.000 0.529 213 D N 1.419 121.821 120.400 0.003 0.000 2.559 213 D HA 0.174 4.809 4.640 -0.010 0.000 0.234 213 D C 0.956 177.306 176.300 0.084 0.000 1.226 213 D CA -0.560 53.461 54.000 0.034 0.000 0.830 213 D CB -1.129 39.688 40.800 0.028 0.000 1.028 213 D HN 0.536 nan 8.370 nan 0.000 0.492 214 C N -0.584 118.779 119.300 0.106 0.000 2.563 214 C HA 0.866 5.320 4.460 -0.010 0.000 0.358 214 C C 0.895 176.054 174.990 0.283 0.000 1.336 214 C CA -0.924 58.187 59.018 0.154 0.000 2.454 214 C CB 0.422 28.245 27.740 0.139 0.000 2.448 214 C HN 0.416 nan 8.230 nan 0.000 0.670 215 A N 0.825 123.778 122.820 0.222 0.000 2.282 215 A HA 0.626 4.940 4.320 -0.010 0.000 0.319 215 A C 0.974 178.602 177.584 0.074 0.000 1.121 215 A CA -0.859 51.276 52.037 0.163 0.000 0.836 215 A CB 0.093 19.132 19.000 0.065 0.000 1.146 215 A HN 0.935 nan 8.150 nan 0.000 0.494 216 I N -0.336 119.984 120.570 -0.416 0.000 2.113 216 I HA -0.361 3.803 4.170 -0.010 0.000 0.242 216 I C 2.344 178.364 176.117 -0.163 0.000 1.057 216 I CA 2.480 63.398 61.300 -0.636 0.000 1.314 216 I CB -0.533 36.938 38.000 -0.880 0.000 1.022 216 I HN 0.997 nan 8.210 nan 0.000 0.408 217 H N 1.152 120.110 119.070 -0.187 0.000 2.352 217 H HA -0.212 4.339 4.556 -0.010 0.000 0.299 217 H C 1.819 177.166 175.328 0.032 0.000 1.097 217 H CA 2.176 58.183 56.048 -0.068 0.000 1.311 217 H CB -0.205 29.504 29.762 -0.088 0.000 1.377 217 H HN 0.300 nan 8.280 nan 0.000 0.504 218 D N -0.402 119.993 120.400 -0.008 0.000 2.123 218 D HA -0.149 4.485 4.640 -0.010 0.000 0.196 218 D C 2.457 178.738 176.300 -0.032 0.000 0.992 218 D CA 1.444 55.425 54.000 -0.032 0.000 0.833 218 D CB -0.466 40.372 40.800 0.064 0.000 0.954 218 D HN 0.301 nan 8.370 nan 0.000 0.455 219 V N 0.372 120.322 119.914 0.060 0.000 2.307 219 V HA -0.257 3.858 4.120 -0.010 0.000 0.245 219 V C 2.193 178.290 176.094 0.005 0.000 1.045 219 V CA 1.362 63.708 62.300 0.078 0.000 1.024 219 V CB -0.646 31.319 31.823 0.235 0.000 0.651 219 V HN 0.161 nan 8.190 nan 0.000 0.449 220 Y N 0.801 121.025 120.300 -0.127 0.000 2.128 220 Y HA -0.262 4.283 4.550 -0.009 0.000 0.284 220 Y C 2.775 178.559 175.900 -0.193 0.000 1.154 220 Y CA 1.915 59.923 58.100 -0.153 0.000 1.149 220 Y CB -0.307 38.058 38.460 -0.158 0.000 0.976 220 Y HN 0.198 nan 8.280 nan 0.000 0.505 221 Q N 0.137 119.785 119.800 -0.253 0.000 2.045 221 Q HA -0.240 4.094 4.340 -0.010 0.000 0.206 221 Q C 2.384 178.230 176.000 -0.257 0.000 0.991 221 Q CA 1.602 57.218 55.803 -0.311 0.000 0.851 221 Q CB -0.423 28.111 28.738 -0.338 0.000 0.911 221 Q HN 0.400 nan 8.270 nan 0.000 0.418 222 R N 0.099 120.479 120.500 -0.201 0.000 2.091 222 R HA -0.094 4.240 4.340 -0.010 0.000 0.238 222 R C 2.316 178.465 176.300 -0.252 0.000 1.136 222 R CA 0.842 56.837 56.100 -0.176 0.000 0.959 222 R CB -0.844 29.379 30.300 -0.129 0.000 0.856 222 R HN 0.163 nan 8.270 nan 0.000 0.437 223 V N -0.007 119.708 119.914 -0.332 0.000 2.307 223 V HA -0.294 3.820 4.120 -0.010 0.000 0.245 223 V C 2.599 178.485 176.094 -0.347 0.000 1.045 223 V CA 1.692 63.720 62.300 -0.453 0.000 1.024 223 V CB -0.552 31.019 31.823 -0.421 0.000 0.651 223 V HN 0.332 nan 8.190 nan 0.000 0.449 224 C N 0.201 119.260 119.300 -0.402 0.000 2.413 224 C HA -0.107 4.347 4.460 -0.010 0.000 0.276 224 C C 3.093 177.966 174.990 -0.194 0.000 1.248 224 C CA 0.783 59.602 59.018 -0.332 0.000 1.742 224 C CB -1.378 26.096 27.740 -0.443 0.000 2.017 224 C HN 0.639 nan 8.230 nan 0.000 0.481 225 A N 0.431 123.143 122.820 -0.181 0.000 1.851 225 A HA -0.210 4.104 4.320 -0.010 0.000 0.216 225 A C 2.209 179.754 177.584 -0.066 0.000 1.195 225 A CA 2.722 54.695 52.037 -0.106 0.000 0.622 225 A CB -1.375 17.568 19.000 -0.094 0.000 0.831 225 A HN 0.547 nan 8.150 nan 0.000 0.444 226 T N 0.313 114.824 114.554 -0.071 0.000 2.665 226 T HA -0.111 4.233 4.350 -0.010 0.000 0.268 226 T C 1.302 176.026 174.700 0.040 0.000 1.035 226 T CA 1.325 63.423 62.100 -0.003 0.000 1.151 226 T CB -0.294 68.582 68.868 0.013 0.000 0.862 226 T HN 0.485 nan 8.240 nan 0.000 0.438 230 K N 0.433 120.894 120.400 0.100 0.000 2.242 230 K HA 0.229 4.543 4.320 -0.010 0.000 0.200 230 K C 0.550 177.261 176.600 0.185 0.000 1.050 230 K CA 0.439 56.815 56.287 0.149 0.000 0.981 230 K CB 0.250 32.836 32.500 0.144 0.000 0.795 230 K HN 0.032 nan 8.250 nan 0.000 0.477 231 L N 3.458 124.740 121.223 0.097 0.000 2.282 231 L HA 0.314 4.648 4.340 -0.010 0.000 0.288 231 L C -2.269 174.570 176.870 -0.052 0.000 1.033 231 L CA -2.443 52.410 54.840 0.022 0.000 0.807 231 L CB 0.824 42.894 42.059 0.019 0.000 1.209 231 L HN -0.035 nan 8.230 nan 0.000 0.423 232 P HA 0.051 nan 4.420 nan 0.000 0.271 232 P C -0.705 176.523 177.300 -0.119 0.000 1.216 232 P CA -0.390 62.600 63.100 -0.183 0.000 0.771 232 P CB 0.612 32.115 31.700 -0.328 0.000 0.864 233 D N 4.570 124.925 120.400 -0.076 0.000 2.371 233 D HA 0.065 4.699 4.640 -0.010 0.000 0.256 233 D C -1.583 174.670 176.300 -0.078 0.000 1.193 233 D CA -2.020 51.943 54.000 -0.062 0.000 0.881 233 D CB 0.557 41.334 40.800 -0.038 0.000 1.143 233 D HN 0.105 nan 8.370 nan 0.000 0.473 234 P HA -0.009 nan 4.420 nan 0.000 0.222 234 P C 0.747 177.999 177.300 -0.080 0.000 1.147 234 P CA 0.832 63.867 63.100 -0.107 0.000 0.790 234 P CB 0.134 31.759 31.700 -0.125 0.000 0.780 235 A N -1.084 121.699 122.820 -0.062 0.000 2.206 235 A HA 0.088 4.402 4.320 -0.010 0.000 0.211 235 A C 1.161 178.721 177.584 -0.041 0.000 1.158 235 A CA 0.660 52.667 52.037 -0.051 0.000 0.761 235 A CB -0.697 18.278 19.000 -0.043 0.000 0.801 235 A HN 0.043 nan 8.150 nan 0.000 0.473 239 N N -1.007 117.380 118.700 -0.521 0.000 3.261 239 N HA 0.593 5.327 4.740 -0.010 0.000 0.248 239 N C -0.313 174.596 175.510 -1.001 0.000 1.498 239 N CA -0.304 52.109 53.050 -1.062 0.000 0.884 239 N CB 1.518 39.707 38.487 -0.497 0.000 1.428 239 N HN 1.250 nan 8.380 nan 0.000 0.517 240 A N -0.691 121.582 122.820 -0.912 0.000 2.594 240 A HA 0.665 4.979 4.320 -0.010 0.000 0.292 240 A C 0.927 178.411 177.584 -0.168 0.000 1.026 240 A CA 0.660 52.477 52.037 -0.366 0.000 0.983 240 A CB -0.782 18.158 19.000 -0.100 0.000 1.233 240 A HN 1.682 nan 8.150 nan 0.000 0.519 241 G N -0.110 108.589 108.800 -0.167 0.000 2.584 241 G HA2 -0.105 3.849 3.960 -0.010 0.000 0.229 241 G HA3 -0.105 3.849 3.960 -0.010 0.000 0.229 241 G C 0.135 175.046 174.900 0.019 0.000 1.320 241 G CA -0.279 44.781 45.100 -0.067 0.000 0.891 241 G HN 0.943 nan 8.290 nan 0.000 0.573 242 S N 0.350 116.074 115.700 0.040 0.000 2.571 242 S HA 0.241 4.705 4.470 -0.010 0.000 0.297 242 S C 1.020 175.679 174.600 0.098 0.000 1.234 242 S CA 0.563 58.828 58.200 0.108 0.000 1.120 242 S CB 0.294 63.552 63.200 0.097 0.000 0.923 242 S HN 0.697 nan 8.310 nan 0.000 0.504 243 F N 3.509 123.454 119.950 -0.009 0.000 2.186 243 F HA 0.148 4.670 4.527 -0.009 0.000 0.299 243 F C 0.300 175.885 175.800 -0.359 0.000 1.090 243 F CA 1.012 58.903 58.000 -0.181 0.000 1.307 243 F CB 0.184 39.015 39.000 -0.281 0.000 1.019 243 F HN 0.473 nan 8.300 nan 0.000 0.489 244 F N 0.437 120.546 119.950 0.265 0.000 2.483 244 F HA 0.380 4.902 4.527 -0.009 0.000 0.329 244 F C 0.242 176.103 175.800 0.102 0.000 1.064 244 F CA -1.256 56.847 58.000 0.172 0.000 0.986 244 F CB 0.763 39.910 39.000 0.246 0.000 1.218 244 F HN -0.441 nan 8.300 nan 0.000 0.484 245 K N 1.119 121.672 120.400 0.254 0.000 2.202 245 K HA 0.182 4.496 4.320 -0.010 0.000 0.264 245 K C -0.510 176.292 176.600 0.337 0.000 1.010 245 K CA -0.762 55.669 56.287 0.240 0.000 0.940 245 K CB 0.312 32.918 32.500 0.177 0.000 0.983 245 K HN 0.440 nan 8.250 nan 0.000 0.475 246 N N 3.520 122.463 118.700 0.406 0.000 2.452 246 N HA 0.073 4.807 4.740 -0.010 0.000 0.266 246 N C -2.395 173.235 175.510 0.200 0.000 1.209 246 N CA -0.973 52.236 53.050 0.266 0.000 0.929 246 N CB 0.222 38.841 38.487 0.219 0.000 1.063 246 N HN 0.311 nan 8.380 nan 0.000 0.472 247 P HA 0.095 nan 4.420 nan 0.000 0.275 247 P C -0.377 176.956 177.300 0.055 0.000 1.227 247 P CA -0.218 62.949 63.100 0.112 0.000 0.781 247 P CB 0.839 32.597 31.700 0.097 0.000 0.906 248 V N 5.032 124.978 119.914 0.052 0.000 2.370 248 V HA 0.405 4.519 4.120 -0.010 0.000 0.283 248 V C 0.629 176.742 176.094 0.031 0.000 1.023 248 V CA -0.446 61.856 62.300 0.003 0.000 0.857 248 V CB 0.773 32.587 31.823 -0.015 0.000 0.985 248 V HN 0.445 nan 8.190 nan 0.000 0.443 249 I N 2.170 122.759 120.570 0.031 0.000 2.957 249 I HA 0.793 4.957 4.170 -0.010 0.000 0.310 249 I C 0.497 176.643 176.117 0.049 0.000 1.063 249 I CA -0.699 60.638 61.300 0.062 0.000 1.033 249 I CB 2.336 40.399 38.000 0.104 0.000 1.230 249 I HN 0.585 nan 8.210 nan 0.000 0.447 250 S N 1.575 117.310 115.700 0.058 0.000 2.587 250 S HA -0.012 4.452 4.470 -0.010 0.000 0.260 250 S C 0.849 175.494 174.600 0.074 0.000 1.353 250 S CA 0.168 58.397 58.200 0.049 0.000 0.995 250 S CB 1.086 64.314 63.200 0.047 0.000 0.912 250 S HN 0.846 nan 8.310 nan 0.000 0.568 251 Q N 0.817 120.648 119.800 0.052 0.000 2.030 251 Q HA -0.187 4.147 4.340 -0.010 0.000 0.204 251 Q C 2.287 178.362 176.000 0.126 0.000 0.986 251 Q CA 2.366 58.216 55.803 0.079 0.000 0.843 251 Q CB -0.835 27.927 28.738 0.039 0.000 0.904 251 Q HN 0.880 nan 8.270 nan 0.000 0.420 252 Q N -0.671 119.176 119.800 0.078 0.000 2.112 252 Q HA -0.206 4.128 4.340 -0.010 0.000 0.206 252 Q C 2.018 178.059 176.000 0.069 0.000 0.987 252 Q CA 1.773 57.614 55.803 0.063 0.000 0.858 252 Q CB -0.400 28.363 28.738 0.041 0.000 0.905 252 Q HN 0.534 nan 8.270 nan 0.000 0.420 253 A N 0.265 123.136 122.820 0.085 0.000 1.883 253 A HA -0.216 4.098 4.320 -0.010 0.000 0.217 253 A C 1.866 179.508 177.584 0.097 0.000 1.186 253 A CA 1.342 53.429 52.037 0.083 0.000 0.624 253 A CB -0.859 18.196 19.000 0.092 0.000 0.822 253 A HN 0.477 nan 8.150 nan 0.000 0.444 254 F N 0.928 120.873 119.950 -0.007 0.000 2.134 254 F HA -0.080 4.442 4.527 -0.009 0.000 0.299 254 F C 2.540 178.327 175.800 -0.021 0.000 1.097 254 F CA 1.180 59.166 58.000 -0.023 0.000 1.264 254 F CB -0.436 38.537 39.000 -0.045 0.000 1.001 254 F HN 0.250 nan 8.300 nan 0.000 0.479 255 A N 0.242 123.070 122.820 0.014 0.000 1.902 255 A HA -0.218 4.096 4.320 -0.010 0.000 0.217 255 A C 2.317 179.824 177.584 -0.129 0.000 1.181 255 A CA 1.773 53.766 52.037 -0.074 0.000 0.623 255 A CB -0.853 18.159 19.000 0.020 0.000 0.818 255 A HN 0.442 nan 8.150 nan 0.000 0.443 256 R N -0.677 119.778 120.500 -0.075 0.000 2.080 256 R HA -0.108 4.226 4.340 -0.010 0.000 0.236 256 R C 2.164 178.407 176.300 -0.095 0.000 1.137 256 R CA 1.614 57.675 56.100 -0.065 0.000 0.943 256 R CB -0.396 29.890 30.300 -0.022 0.000 0.846 256 R HN 0.505 nan 8.270 nan 0.000 0.431 257 L N 0.925 122.078 121.223 -0.118 0.000 2.012 257 L HA -0.251 4.083 4.340 -0.010 0.000 0.210 257 L C 2.252 179.042 176.870 -0.133 0.000 1.073 257 L CA 2.027 56.824 54.840 -0.071 0.000 0.748 257 L CB -0.664 41.308 42.059 -0.146 0.000 0.891 257 L HN 0.462 nan 8.230 nan 0.000 0.431 258 Q N -0.386 119.191 119.800 -0.371 0.000 2.364 258 Q HA -0.170 4.164 4.340 -0.010 0.000 0.207 258 Q C 2.103 177.983 176.000 -0.200 0.000 0.970 258 Q CA 0.898 56.482 55.803 -0.365 0.000 0.888 258 Q CB 0.019 28.414 28.738 -0.572 0.000 0.951 258 Q HN 0.594 nan 8.270 nan 0.000 0.469 259 I N 0.271 120.739 120.570 -0.170 0.000 2.252 259 I HA -0.227 3.937 4.170 -0.010 0.000 0.245 259 I C 1.908 177.917 176.117 -0.180 0.000 1.102 259 I CA 1.297 62.515 61.300 -0.138 0.000 1.385 259 I CB -0.011 37.925 38.000 -0.107 0.000 1.064 259 I HN 0.190 nan 8.210 nan 0.000 0.414 260 E N -0.588 119.443 120.200 -0.282 0.000 2.285 260 E HA -0.046 4.298 4.350 -0.010 0.000 0.194 260 E C 0.003 176.171 176.600 -0.719 0.000 0.997 260 E CA 0.596 56.677 56.400 -0.532 0.000 0.845 260 E CB 0.308 29.614 29.700 -0.657 0.000 0.782 260 E HN 0.490 nan 8.360 nan 0.000 0.491 261 H N -0.604 118.481 119.070 0.025 0.000 2.448 261 H HA 0.134 4.682 4.556 -0.012 0.000 0.237 261 H C -2.081 173.243 175.328 -0.006 0.000 1.391 261 H CA -1.796 54.313 56.048 0.103 0.000 1.477 261 H CB 0.823 30.754 29.762 0.281 0.000 1.520 261 H HN 0.108 nan 8.280 nan 0.000 0.502 262 P HA -0.148 nan 4.420 nan 0.000 0.222 262 P C 0.818 178.102 177.300 -0.027 0.000 1.147 262 P CA 1.011 64.094 63.100 -0.028 0.000 0.790 262 P CB 0.389 32.081 31.700 -0.013 0.000 0.780 263 D N -0.110 120.325 120.400 0.059 0.000 2.348 263 D HA -0.050 4.584 4.640 -0.010 0.000 0.216 263 D C 0.994 177.073 176.300 -0.370 0.000 0.970 263 D CA -0.007 54.030 54.000 0.061 0.000 0.889 263 D CB -1.189 39.847 40.800 0.393 0.000 0.912 263 D HN 0.063 nan 8.370 nan 0.000 0.524 264 V N 1.574 121.123 119.914 -0.609 0.000 2.617 264 V HA 0.001 4.115 4.120 -0.010 0.000 0.304 264 V C 0.000 175.497 176.094 -0.996 0.000 1.040 264 V CA -0.275 61.210 62.300 -1.358 0.000 1.149 264 V CB 1.028 32.435 31.823 -0.692 0.000 0.914 264 V HN -0.062 nan 8.190 nan 0.000 0.487 265 V N 7.411 126.530 119.914 -1.325 0.000 2.509 265 V HA 0.738 4.852 4.120 -0.010 0.000 0.284 265 V C 0.582 176.356 176.094 -0.534 0.000 1.047 265 V CA 0.244 62.105 62.300 -0.733 0.000 0.952 265 V CB 1.026 32.431 31.823 -0.697 0.000 0.988 265 V HN 1.186 nan 8.190 nan 0.000 0.469 266 A N 4.190 126.730 122.820 -0.467 0.000 2.384 266 A HA 0.939 5.253 4.320 -0.010 0.000 0.312 266 A C -1.626 175.684 177.584 -0.456 0.000 1.113 266 A CA -0.489 51.254 52.037 -0.491 0.000 0.779 266 A CB 1.382 20.056 19.000 -0.543 0.000 1.307 266 A HN 0.640 nan 8.150 nan 0.000 0.436 267 Y N -0.338 119.850 120.300 -0.186 0.000 2.576 267 Y HA 0.581 5.125 4.550 -0.009 0.000 0.346 267 Y C -2.349 173.464 175.900 -0.144 0.000 1.018 267 Y CA -2.692 55.346 58.100 -0.104 0.000 1.050 267 Y CB 1.277 39.691 38.460 -0.075 0.000 1.280 267 Y HN 0.451 nan 8.280 nan 0.000 0.474 268 P HA 0.494 nan 4.420 nan 0.000 0.272 268 P C -1.297 175.978 177.300 -0.041 0.000 1.223 268 P CA -0.137 62.968 63.100 0.009 0.000 0.784 268 P CB 0.785 32.518 31.700 0.056 0.000 0.923 269 A N 1.100 123.881 122.820 -0.065 0.000 2.594 269 A HA 0.334 4.648 4.320 -0.010 0.000 0.296 269 A C 0.587 178.143 177.584 -0.047 0.000 1.061 269 A CA -0.401 51.592 52.037 -0.073 0.000 0.689 269 A CB 0.777 19.712 19.000 -0.109 0.000 1.280 269 A HN 0.429 nan 8.150 nan 0.000 0.406 270 E N 0.436 120.620 120.200 -0.025 0.000 2.028 270 E HA -0.065 4.279 4.350 -0.010 0.000 0.190 270 E C 0.461 177.050 176.600 -0.018 0.000 0.984 270 E CA 1.010 57.401 56.400 -0.015 0.000 0.800 270 E CB 0.063 29.763 29.700 0.001 0.000 0.758 270 E HN 0.684 nan 8.360 nan 0.000 0.448 271 Q N 0.086 119.878 119.800 -0.014 0.000 2.295 271 Q HA 0.291 4.625 4.340 -0.010 0.000 0.259 271 Q C 0.287 176.271 176.000 -0.026 0.000 0.976 271 Q CA 0.098 55.894 55.803 -0.012 0.000 0.923 271 Q CB 1.190 29.928 28.738 0.000 0.000 1.185 271 Q HN 0.392 nan 8.270 nan 0.000 0.410 272 G N 1.395 110.179 108.800 -0.027 0.000 2.581 272 G HA2 -0.293 3.662 3.960 -0.010 0.000 0.289 272 G HA3 -0.293 3.662 3.960 -0.010 0.000 0.289 272 G C -0.496 174.348 174.900 -0.093 0.000 1.303 272 G CA -0.319 44.758 45.100 -0.039 0.000 0.931 272 G HN 0.555 nan 8.290 nan 0.000 0.555 273 V N 0.677 120.513 119.914 -0.129 0.000 2.513 273 V HA 0.578 4.692 4.120 -0.010 0.000 0.299 273 V C 0.507 176.476 176.094 -0.207 0.000 1.035 273 V CA -0.315 61.824 62.300 -0.270 0.000 0.889 273 V CB 1.684 33.159 31.823 -0.579 0.000 0.988 273 V HN 0.868 nan 8.190 nan 0.000 0.440 274 K N 3.470 123.740 120.400 -0.217 0.000 2.234 274 K HA 0.601 4.915 4.320 -0.010 0.000 0.277 274 K C -0.890 175.600 176.600 -0.182 0.000 1.038 274 K CA -0.355 55.835 56.287 -0.161 0.000 0.888 274 K CB 1.661 34.061 32.500 -0.166 0.000 1.091 274 K HN 0.571 nan 8.250 nan 0.000 0.467 275 V N 3.807 123.654 119.914 -0.112 0.000 2.472 275 V HA 0.576 4.690 4.120 -0.010 0.000 0.290 275 V C -0.386 175.624 176.094 -0.139 0.000 1.037 275 V CA -0.499 61.722 62.300 -0.132 0.000 0.908 275 V CB 1.161 32.990 31.823 0.010 0.000 0.985 275 V HN 0.928 nan 8.190 nan 0.000 0.454 276 A N 5.560 128.198 122.820 -0.305 0.000 2.444 276 A HA 0.597 4.911 4.320 -0.010 0.000 0.287 276 A C 1.390 179.012 177.584 0.064 0.000 1.195 276 A CA 0.369 52.300 52.037 -0.178 0.000 0.858 276 A CB 0.280 19.067 19.000 -0.355 0.000 1.117 276 A HN 1.826 nan 8.150 nan 0.000 0.521 277 A N 3.384 126.285 122.820 0.135 0.000 1.972 277 A HA 0.103 4.417 4.320 -0.010 0.000 0.219 277 A C 2.232 179.917 177.584 0.169 0.000 1.169 277 A CA 1.963 54.087 52.037 0.144 0.000 0.635 277 A CB -0.930 18.184 19.000 0.189 0.000 0.810 277 A HN 1.182 nan 8.150 nan 0.000 0.446 278 G N -1.194 107.730 108.800 0.207 0.000 2.491 278 G HA2 -0.342 3.612 3.960 -0.010 0.000 0.218 278 G HA3 -0.342 3.612 3.960 -0.010 0.000 0.218 278 G C 1.408 176.407 174.900 0.165 0.000 1.180 278 G CA 1.167 46.383 45.100 0.194 0.000 0.774 278 G HN 0.702 nan 8.290 nan 0.000 0.562 279 W N 0.591 121.887 121.300 -0.006 0.000 2.335 279 W HA -0.075 4.582 4.660 -0.006 0.000 0.311 279 W C 2.346 178.813 176.519 -0.086 0.000 1.213 279 W CA 1.036 58.354 57.345 -0.046 0.000 1.274 279 W CB -0.313 29.095 29.460 -0.088 0.000 1.148 279 W HN 0.122 nan 8.180 nan 0.000 0.498 280 L N 0.597 121.908 121.223 0.148 0.000 2.013 280 L HA -0.247 4.087 4.340 -0.010 0.000 0.212 280 L C 2.316 179.159 176.870 -0.045 0.000 1.073 280 L CA 1.886 56.652 54.840 -0.122 0.000 0.753 280 L CB -1.540 40.433 42.059 -0.143 0.000 0.890 280 L HN 0.093 nan 8.230 nan 0.000 0.432 281 I N -0.895 119.679 120.570 0.006 0.000 2.252 281 I HA -0.263 3.901 4.170 -0.010 0.000 0.245 281 I C 2.297 178.395 176.117 -0.032 0.000 1.102 281 I CA 1.326 62.641 61.300 0.027 0.000 1.385 281 I CB -0.343 37.709 38.000 0.087 0.000 1.064 281 I HN 0.321 nan 8.210 nan 0.000 0.414 282 D N 0.515 120.862 120.400 -0.088 0.000 2.097 282 D HA -0.191 4.443 4.640 -0.010 0.000 0.197 282 D C 2.101 178.263 176.300 -0.229 0.000 0.984 282 D CA 1.387 55.302 54.000 -0.141 0.000 0.826 282 D CB 0.040 40.747 40.800 -0.155 0.000 0.973 282 D HN 0.239 nan 8.370 nan 0.000 0.460 283 Q N 0.134 119.693 119.800 -0.402 0.000 2.224 283 Q HA 0.036 4.370 4.340 -0.010 0.000 0.203 283 Q C 2.007 177.905 176.000 -0.170 0.000 0.970 283 Q CA 0.960 56.523 55.803 -0.401 0.000 0.865 283 Q CB -0.446 27.853 28.738 -0.732 0.000 0.922 283 Q HN 0.353 nan 8.270 nan 0.000 0.445 284 A N 0.455 123.230 122.820 -0.075 0.000 2.239 284 A HA 0.252 4.566 4.320 -0.010 0.000 0.209 284 A C 1.378 178.909 177.584 -0.089 0.000 1.171 284 A CA 0.848 52.851 52.037 -0.058 0.000 0.768 284 A CB -0.596 18.418 19.000 0.024 0.000 0.790 284 A HN 0.416 nan 8.150 nan 0.000 0.478 285 G N -1.308 107.435 108.800 -0.094 0.000 2.246 285 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.273 285 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.273 285 G C 0.389 175.251 174.900 -0.063 0.000 1.055 285 G CA 0.341 45.393 45.100 -0.080 0.000 0.851 285 G HN 0.339 nan 8.290 nan 0.000 0.500 286 L N -0.559 120.641 121.223 -0.039 0.000 2.554 286 L HA 0.279 4.613 4.340 -0.010 0.000 0.225 286 L C 1.739 178.647 176.870 0.063 0.000 1.104 286 L CA 0.741 55.581 54.840 -0.000 0.000 0.866 286 L CB -0.482 41.591 42.059 0.023 0.000 1.047 286 L HN 0.340 nan 8.230 nan 0.000 0.468 287 K N -0.010 120.410 120.400 0.033 0.000 2.511 287 K HA 0.176 4.490 4.320 -0.010 0.000 0.280 287 K C 1.260 177.893 176.600 0.056 0.000 1.008 287 K CA 0.923 57.232 56.287 0.037 0.000 1.050 287 K CB 0.014 32.512 32.500 -0.002 0.000 0.889 287 K HN 0.327 nan 8.250 nan 0.000 0.484 288 G N 1.877 110.717 108.800 0.065 0.000 2.179 288 G HA2 -0.317 3.637 3.960 -0.010 0.000 0.260 288 G HA3 -0.317 3.637 3.960 -0.010 0.000 0.260 288 G C -0.118 174.838 174.900 0.092 0.000 0.977 288 G CA 0.446 45.585 45.100 0.065 0.000 0.641 288 G HN 0.799 nan 8.290 nan 0.000 0.533 289 H N 1.563 120.647 119.070 0.023 0.000 2.886 289 H HA 0.578 5.129 4.556 -0.009 0.000 0.329 289 H C 0.467 175.808 175.328 0.021 0.000 1.044 289 H CA 0.796 56.855 56.048 0.018 0.000 1.456 289 H CB 0.451 30.223 29.762 0.017 0.000 1.464 289 H HN 0.381 nan 8.280 nan 0.000 0.573 290 Q N 4.663 124.177 119.800 -0.478 0.000 2.353 290 Q HA 0.451 4.785 4.340 -0.010 0.000 0.268 290 Q C -0.762 175.010 176.000 -0.380 0.000 1.045 290 Q CA -0.859 54.764 55.803 -0.301 0.000 0.811 290 Q CB 2.540 31.175 28.738 -0.171 0.000 1.305 290 Q HN 0.644 nan 8.270 nan 0.000 0.447 291 I N 1.464 121.911 120.570 -0.205 0.000 2.447 291 I HA 0.365 4.529 4.170 -0.010 0.000 0.287 291 I C 0.798 176.860 176.117 -0.091 0.000 1.023 291 I CA -0.349 60.866 61.300 -0.142 0.000 1.083 291 I CB 1.618 39.560 38.000 -0.096 0.000 1.245 291 I HN 0.922 nan 8.210 nan 0.000 0.434 292 G N 4.793 113.550 108.800 -0.073 0.000 2.651 292 G HA2 -0.315 3.639 3.960 -0.010 0.000 0.315 292 G HA3 -0.315 3.639 3.960 -0.010 0.000 0.315 292 G C 0.883 175.757 174.900 -0.043 0.000 1.258 292 G CA 0.468 45.538 45.100 -0.050 0.000 1.002 292 G HN 0.952 nan 8.290 nan 0.000 0.551 293 G N 0.597 109.377 108.800 -0.032 0.000 3.141 293 G HA2 0.626 4.581 3.960 -0.010 0.000 0.218 293 G HA3 0.626 4.581 3.960 -0.010 0.000 0.218 293 G C 0.454 175.352 174.900 -0.002 0.000 1.170 293 G CA 1.337 46.430 45.100 -0.012 0.000 0.769 293 G HN 1.739 nan 8.290 nan 0.000 0.546 294 A N 0.428 123.232 122.820 -0.026 0.000 2.304 294 A HA 0.774 5.088 4.320 -0.010 0.000 0.323 294 A C -0.252 177.321 177.584 -0.018 0.000 1.195 294 A CA -0.662 51.366 52.037 -0.014 0.000 0.826 294 A CB 1.220 20.179 19.000 -0.069 0.000 1.184 294 A HN 0.178 nan 8.150 nan 0.000 0.496 295 K N 2.302 122.718 120.400 0.027 0.000 2.498 295 K HA 0.535 4.849 4.320 -0.010 0.000 0.254 295 K C -1.495 175.157 176.600 0.087 0.000 0.933 295 K CA -0.621 55.688 56.287 0.036 0.000 0.806 295 K CB 2.043 34.570 32.500 0.044 0.000 1.301 295 K HN 0.420 nan 8.250 nan 0.000 0.432 296 V N 4.171 124.147 119.914 0.103 0.000 2.421 296 V HA 0.010 4.124 4.120 -0.010 0.000 0.271 296 V C 0.165 176.356 176.094 0.161 0.000 1.031 296 V CA -0.220 62.166 62.300 0.143 0.000 1.032 296 V CB -0.234 31.677 31.823 0.147 0.000 1.009 296 V HN 0.714 nan 8.190 nan 0.000 0.477 297 H N 9.244 128.355 119.070 0.070 0.000 3.046 297 H HA 0.129 4.679 4.556 -0.009 0.000 0.303 297 H C -1.743 173.619 175.328 0.058 0.000 1.002 297 H CA -1.528 54.554 56.048 0.057 0.000 1.460 297 H CB 1.192 30.986 29.762 0.054 0.000 1.493 297 H HN 0.373 nan 8.280 nan 0.000 0.559 298 P HA -0.097 nan 4.420 nan 0.000 0.222 298 P C 0.437 177.590 177.300 -0.245 0.000 1.147 298 P CA 1.378 64.361 63.100 -0.195 0.000 0.790 298 P CB 0.297 31.916 31.700 -0.135 0.000 0.780 299 K N -1.425 118.674 120.400 -0.503 0.000 2.393 299 K HA 0.103 4.417 4.320 -0.010 0.000 0.193 299 K C 0.638 177.227 176.600 -0.019 0.000 1.026 299 K CA 0.376 56.519 56.287 -0.239 0.000 1.064 299 K CB 0.395 32.747 32.500 -0.245 0.000 0.833 299 K HN 0.041 nan 8.250 nan 0.000 0.521 300 Q N -0.235 119.594 119.800 0.048 0.000 2.821 300 Q HA 0.206 4.540 4.340 -0.010 0.000 0.217 300 Q C -0.896 175.220 176.000 0.194 0.000 0.775 300 Q CA 0.015 55.924 55.803 0.177 0.000 0.930 300 Q CB 1.557 30.445 28.738 0.250 0.000 1.511 300 Q HN 0.145 nan 8.270 nan 0.000 0.457 301 A N 3.374 126.281 122.820 0.145 0.000 2.206 301 A HA 0.064 4.378 4.320 -0.010 0.000 0.211 301 A C 1.414 179.124 177.584 0.209 0.000 1.158 301 A CA 0.409 52.536 52.037 0.150 0.000 0.761 301 A CB 0.020 19.078 19.000 0.096 0.000 0.801 301 A HN 0.686 nan 8.150 nan 0.000 0.473 302 L N -0.285 121.078 121.223 0.232 0.000 2.395 302 L HA 0.011 4.345 4.340 -0.010 0.000 0.218 302 L C -0.008 177.032 176.870 0.284 0.000 1.130 302 L CA 0.198 55.217 54.840 0.298 0.000 0.826 302 L CB 0.184 42.408 42.059 0.275 0.000 0.941 302 L HN 0.132 nan 8.230 nan 0.000 0.451 303 V N 1.448 121.498 119.914 0.227 0.000 2.368 303 V HA 0.182 4.296 4.120 -0.010 0.000 0.266 303 V C 0.371 176.569 176.094 0.173 0.000 1.045 303 V CA -0.415 61.988 62.300 0.173 0.000 0.899 303 V CB 1.128 33.008 31.823 0.095 0.000 1.006 303 V HN 0.043 nan 8.190 nan 0.000 0.470 304 I N 6.142 126.817 120.570 0.175 0.000 2.416 304 I HA 0.309 4.473 4.170 -0.010 0.000 0.288 304 I C 0.144 176.366 176.117 0.175 0.000 1.051 304 I CA -0.127 61.260 61.300 0.145 0.000 1.375 304 I CB 1.399 39.400 38.000 0.001 0.000 1.407 304 I HN 0.536 nan 8.210 nan 0.000 0.516 305 V N 3.228 123.228 119.914 0.144 0.000 2.715 305 V HA 0.509 4.623 4.120 -0.010 0.000 0.310 305 V C -0.200 176.004 176.094 0.183 0.000 1.054 305 V CA -0.923 61.435 62.300 0.097 0.000 0.928 305 V CB 1.834 33.658 31.823 0.001 0.000 1.007 305 V HN 0.725 nan 8.190 nan 0.000 0.437 306 N N 2.815 121.640 118.700 0.209 0.000 2.406 306 N HA 0.165 4.899 4.740 -0.010 0.000 0.251 306 N C 1.103 176.663 175.510 0.083 0.000 1.069 306 N CA 0.475 53.631 53.050 0.177 0.000 0.947 306 N CB 1.441 40.074 38.487 0.242 0.000 1.111 306 N HN 1.050 nan 8.380 nan 0.000 0.497 307 T N 0.526 115.115 114.554 0.058 0.000 3.160 307 T HA 0.236 4.580 4.350 -0.010 0.000 0.257 307 T C 1.137 175.855 174.700 0.030 0.000 1.147 307 T CA 0.634 62.757 62.100 0.038 0.000 1.064 307 T CB -0.077 68.809 68.868 0.030 0.000 0.949 307 T HN 0.588 nan 8.240 nan 0.000 0.526 308 G N 0.724 109.546 108.800 0.035 0.000 3.345 308 G HA2 -0.096 3.858 3.960 -0.010 0.000 0.199 308 G HA3 -0.096 3.858 3.960 -0.010 0.000 0.199 308 G C 0.207 175.124 174.900 0.028 0.000 1.057 308 G CA 0.152 45.268 45.100 0.027 0.000 0.865 308 G HN 0.463 nan 8.290 nan 0.000 0.449 309 D N 1.201 121.616 120.400 0.025 0.000 2.582 309 D HA 0.516 5.150 4.640 -0.010 0.000 0.246 309 D C 1.119 177.428 176.300 0.016 0.000 1.334 309 D CA 0.556 54.568 54.000 0.020 0.000 0.805 309 D CB 0.806 41.613 40.800 0.011 0.000 1.087 309 D HN 0.701 nan 8.370 nan 0.000 0.499 310 A N 1.190 124.023 122.820 0.021 0.000 2.561 310 A HA 0.334 4.648 4.320 -0.010 0.000 0.234 310 A C 1.011 178.591 177.584 -0.007 0.000 1.055 310 A CA 0.126 52.162 52.037 -0.002 0.000 0.756 310 A CB 0.206 19.207 19.000 0.001 0.000 0.986 310 A HN 0.182 nan 8.150 nan 0.000 0.505 311 S N 1.476 117.156 115.700 -0.035 0.000 2.693 311 S HA 0.604 5.068 4.470 -0.010 0.000 0.276 311 S C 1.236 175.777 174.600 -0.098 0.000 1.192 311 S CA -0.201 57.975 58.200 -0.039 0.000 0.994 311 S CB 1.454 64.631 63.200 -0.038 0.000 1.012 311 S HN 1.644 nan 8.310 nan 0.000 0.550 312 A N 0.742 123.505 122.820 -0.095 0.000 1.940 312 A HA -0.109 4.205 4.320 -0.010 0.000 0.219 312 A C 2.143 179.612 177.584 -0.192 0.000 1.176 312 A CA 1.723 53.659 52.037 -0.169 0.000 0.631 312 A CB -1.198 17.739 19.000 -0.105 0.000 0.814 312 A HN 0.796 nan 8.150 nan 0.000 0.446 313 Q N 0.556 120.276 119.800 -0.134 0.000 2.135 313 Q HA -0.161 4.173 4.340 -0.010 0.000 0.204 313 Q C 1.534 177.454 176.000 -0.133 0.000 0.981 313 Q CA 1.786 57.513 55.803 -0.127 0.000 0.856 313 Q CB -0.451 28.237 28.738 -0.084 0.000 0.902 313 Q HN 0.663 nan 8.270 nan 0.000 0.425 314 D N -0.638 119.685 120.400 -0.127 0.000 2.097 314 D HA -0.109 4.525 4.640 -0.010 0.000 0.195 314 D C 1.906 178.103 176.300 -0.172 0.000 0.989 314 D CA 1.073 55.000 54.000 -0.123 0.000 0.827 314 D CB -0.148 40.592 40.800 -0.100 0.000 0.966 314 D HN 0.093 nan 8.370 nan 0.000 0.456 315 V N 1.186 120.950 119.914 -0.250 0.000 2.307 315 V HA -0.139 3.975 4.120 -0.010 0.000 0.245 315 V C 1.744 177.616 176.094 -0.369 0.000 1.045 315 V CA 0.781 62.862 62.300 -0.365 0.000 1.024 315 V CB -0.313 31.184 31.823 -0.543 0.000 0.651 315 V HN 0.108 nan 8.190 nan 0.000 0.449 319 A N 0.895 123.677 122.820 -0.064 0.000 1.903 319 A HA -0.119 4.195 4.320 -0.010 0.000 0.219 319 A C 2.301 180.074 177.584 0.315 0.000 1.191 319 A CA 3.404 55.552 52.037 0.185 0.000 0.638 319 A CB -1.244 17.821 19.000 0.110 0.000 0.823 319 A HN 0.831 nan 8.150 nan 0.000 0.451 320 A N -0.464 122.453 122.820 0.161 0.000 1.902 320 A HA -0.208 4.106 4.320 -0.010 0.000 0.217 320 A C 1.861 179.511 177.584 0.110 0.000 1.181 320 A CA 2.272 54.389 52.037 0.134 0.000 0.623 320 A CB -0.727 18.314 19.000 0.069 0.000 0.818 320 A HN 0.583 nan 8.150 nan 0.000 0.443 321 D N -0.355 120.104 120.400 0.099 0.000 2.144 321 D HA -0.102 4.532 4.640 -0.010 0.000 0.199 321 D C 1.674 178.021 176.300 0.078 0.000 0.984 321 D CA 1.341 55.393 54.000 0.086 0.000 0.834 321 D CB -0.190 40.680 40.800 0.116 0.000 0.955 321 D HN 0.491 nan 8.370 nan 0.000 0.465 322 I N 0.056 120.695 120.570 0.115 0.000 2.193 322 I HA -0.210 3.954 4.170 -0.010 0.000 0.240 322 I C 2.630 178.751 176.117 0.007 0.000 1.084 322 I CA 0.873 62.221 61.300 0.081 0.000 1.365 322 I CB -0.401 37.701 38.000 0.170 0.000 1.064 322 I HN 0.091 nan 8.210 nan 0.000 0.410 323 Q N 0.362 120.157 119.800 -0.009 0.000 2.096 323 Q HA -0.345 3.989 4.340 -0.010 0.000 0.208 323 Q C 2.286 178.328 176.000 0.070 0.000 0.993 323 Q CA 2.068 57.853 55.803 -0.030 0.000 0.862 323 Q CB -0.045 28.733 28.738 0.068 0.000 0.915 323 Q HN 0.333 nan 8.270 nan 0.000 0.416 324 Q N 0.447 120.297 119.800 0.082 0.000 1.993 324 Q HA -0.196 4.138 4.340 -0.010 0.000 0.202 324 Q C 1.931 177.996 176.000 0.108 0.000 0.984 324 Q CA 2.182 58.047 55.803 0.105 0.000 0.837 324 Q CB -0.307 28.473 28.738 0.071 0.000 0.902 324 Q HN 0.268 nan 8.270 nan 0.000 0.423 325 R N -0.824 119.704 120.500 0.047 0.000 2.073 325 R HA -0.084 4.250 4.340 -0.010 0.000 0.234 325 R C 2.165 178.473 176.300 0.014 0.000 1.134 325 R CA 1.604 57.705 56.100 0.002 0.000 0.952 325 R CB -0.725 29.553 30.300 -0.036 0.000 0.850 325 R HN 0.189 nan 8.270 nan 0.000 0.433 326 V N 0.604 120.557 119.914 0.064 0.000 2.332 326 V HA -0.224 3.890 4.120 -0.010 0.000 0.248 326 V C 2.029 178.227 176.094 0.173 0.000 1.055 326 V CA 2.016 64.404 62.300 0.147 0.000 1.038 326 V CB -0.683 31.208 31.823 0.115 0.000 0.651 326 V HN 0.382 nan 8.190 nan 0.000 0.450 327 F N 1.832 121.803 119.950 0.034 0.000 2.216 327 F HA -0.167 4.355 4.527 -0.009 0.000 0.300 327 F C 2.133 177.935 175.800 0.004 0.000 1.085 327 F CA 1.758 59.780 58.000 0.037 0.000 1.326 327 F CB -0.282 38.733 39.000 0.026 0.000 1.027 327 F HN 0.258 nan 8.300 nan 0.000 0.497 328 N N -0.433 118.209 118.700 -0.097 0.000 2.207 328 N HA -0.125 4.609 4.740 -0.010 0.000 0.182 328 N C 1.986 177.308 175.510 -0.313 0.000 1.020 328 N CA 1.591 54.514 53.050 -0.212 0.000 0.858 328 N CB -1.150 37.291 38.487 -0.075 0.000 0.991 328 N HN 0.307 nan 8.380 nan 0.000 0.427 329 C N -0.323 118.733 119.300 -0.405 0.000 2.432 329 C HA -0.002 4.452 4.460 -0.010 0.000 0.280 329 C C 1.274 175.732 174.990 -0.887 0.000 1.353 329 C CA 0.468 59.028 59.018 -0.764 0.000 1.766 329 C CB -1.037 25.907 27.740 -1.327 0.000 1.924 329 C HN 0.459 nan 8.230 nan 0.000 0.509 330 Y N -1.559 118.628 120.300 -0.188 0.000 2.666 330 Y HA 0.343 4.890 4.550 -0.006 0.000 0.260 330 Y C 1.764 177.559 175.900 -0.175 0.000 1.089 330 Y CA 0.409 58.418 58.100 -0.152 0.000 1.246 330 Y CB -0.583 37.788 38.460 -0.148 0.000 1.353 330 Y HN 0.131 nan 8.280 nan 0.000 0.558 331 G N 1.495 110.112 108.800 -0.304 0.000 2.168 331 G HA2 -0.320 3.634 3.960 -0.010 0.000 0.257 331 G HA3 -0.320 3.634 3.960 -0.010 0.000 0.257 331 G C -0.050 174.809 174.900 -0.069 0.000 0.997 331 G CA 0.477 45.251 45.100 -0.543 0.000 0.708 331 G HN 0.358 nan 8.290 nan 0.000 0.520 332 I N -0.136 120.516 120.570 0.137 0.000 2.412 332 I HA 0.483 4.647 4.170 -0.010 0.000 0.296 332 I C -0.052 176.282 176.117 0.361 0.000 0.987 332 I CA -0.891 60.561 61.300 0.254 0.000 1.180 332 I CB 1.881 39.977 38.000 0.160 0.000 1.340 332 I HN 0.063 nan 8.210 nan 0.000 0.455 333 E N 6.824 127.192 120.200 0.280 0.000 2.101 333 E HA 0.359 4.703 4.350 -0.010 0.000 0.260 333 E C -1.113 175.553 176.600 0.110 0.000 0.897 333 E CA -0.416 56.095 56.400 0.187 0.000 0.744 333 E CB 0.612 30.378 29.700 0.110 0.000 1.140 333 E HN 0.398 nan 8.360 nan 0.000 0.419 334 L N 3.693 124.942 121.223 0.044 0.000 2.513 334 L HA 0.134 4.468 4.340 -0.010 0.000 0.272 334 L C 0.400 177.369 176.870 0.164 0.000 1.187 334 L CA 0.520 55.357 54.840 -0.006 0.000 0.895 334 L CB 0.459 42.263 42.059 -0.424 0.000 1.147 334 L HN 0.508 nan 8.230 nan 0.000 0.483 335 E N 2.928 123.273 120.200 0.241 0.000 2.134 335 E HA 0.146 4.490 4.350 -0.010 0.000 0.278 335 E C -0.341 176.441 176.600 0.302 0.000 0.959 335 E CA -0.635 55.906 56.400 0.236 0.000 0.783 335 E CB 0.827 30.561 29.700 0.057 0.000 1.095 335 E HN 0.472 nan 8.360 nan 0.000 0.399 336 H N 2.417 121.659 119.070 0.287 0.000 3.001 336 H HA -0.013 4.537 4.556 -0.010 0.000 0.334 336 H C 0.167 175.314 175.328 -0.302 0.000 1.034 336 H CA 0.540 56.528 56.048 -0.099 0.000 1.420 336 H CB 1.085 30.706 29.762 -0.235 0.000 1.405 336 H HN 0.736 nan 8.280 nan 0.000 0.593 337 E N 3.019 122.984 120.200 -0.392 0.000 2.307 337 E HA 0.081 4.425 4.350 -0.010 0.000 0.195 337 E C 0.050 176.397 176.600 -0.422 0.000 0.975 337 E CA -0.092 56.073 56.400 -0.391 0.000 0.878 337 E CB 0.564 30.105 29.700 -0.265 0.000 0.845 337 E HN 0.468 nan 8.360 nan 0.000 0.488 338 V N 3.249 122.843 119.914 -0.533 0.000 2.740 338 V HA 0.056 4.170 4.120 -0.010 0.000 0.303 338 V C 0.341 176.172 176.094 -0.438 0.000 1.054 338 V CA -0.010 62.032 62.300 -0.430 0.000 1.106 338 V CB 0.953 32.479 31.823 -0.495 0.000 0.957 338 V HN 0.206 nan 8.190 nan 0.000 0.486 339 R N 3.708 124.040 120.500 -0.280 0.000 2.308 339 R HA 0.371 4.705 4.340 -0.010 0.000 0.305 339 R C -1.005 175.219 176.300 -0.128 0.000 1.053 339 R CA -0.370 55.567 56.100 -0.272 0.000 0.957 339 R CB 0.314 30.509 30.300 -0.174 0.000 1.022 339 R HN 0.409 nan 8.270 nan 0.000 0.461 340 F N 3.561 123.451 119.950 -0.099 0.000 2.404 340 F HA 0.325 4.846 4.527 -0.010 0.000 0.358 340 F C 0.723 176.470 175.800 -0.088 0.000 1.120 340 F CA -1.286 56.637 58.000 -0.129 0.000 1.144 340 F CB 0.442 39.351 39.000 -0.151 0.000 1.133 340 F HN 0.133 nan 8.300 nan 0.000 0.495 341 I N 2.983 123.583 120.570 0.050 0.000 2.365 341 I HA 0.416 4.580 4.170 -0.010 0.000 0.291 341 I C 0.847 177.060 176.117 0.160 0.000 1.004 341 I CA -0.262 61.075 61.300 0.062 0.000 1.311 341 I CB 0.735 38.671 38.000 -0.106 0.000 1.401 341 I HN 0.640 nan 8.210 nan 0.000 0.491 342 G N 4.566 113.480 108.800 0.191 0.000 2.849 342 G HA2 0.262 4.216 3.960 -0.010 0.000 0.174 342 G HA3 0.262 4.216 3.960 -0.010 0.000 0.174 342 G C 0.639 175.655 174.900 0.193 0.000 1.370 342 G CA -0.164 45.029 45.100 0.156 0.000 1.040 342 G HN 0.632 nan 8.290 nan 0.000 0.582 343 E N -0.567 119.674 120.200 0.069 0.000 2.153 343 E HA -0.052 4.292 4.350 -0.010 0.000 0.194 343 E C 1.951 178.358 176.600 -0.321 0.000 0.988 343 E CA 1.517 57.879 56.400 -0.063 0.000 0.811 343 E CB 0.049 29.703 29.700 -0.077 0.000 0.746 343 E HN 0.229 nan 8.360 nan 0.000 0.466 344 S N -1.001 114.632 115.700 -0.111 0.000 2.882 344 S HA 0.042 4.506 4.470 -0.010 0.000 0.258 344 S C 0.129 174.885 174.600 0.260 0.000 1.081 344 S CA -0.133 58.003 58.200 -0.107 0.000 0.886 344 S CB 0.822 63.994 63.200 -0.047 0.000 0.855 344 S HN 0.369 nan 8.310 nan 0.000 0.467 345 E N 0.443 120.787 120.200 0.240 0.000 2.425 345 E HA 0.374 4.718 4.350 -0.010 0.000 0.272 345 E C -1.627 175.088 176.600 0.191 0.000 1.061 345 E CA -0.915 55.619 56.400 0.223 0.000 0.877 345 E CB 0.504 30.300 29.700 0.160 0.000 1.590 345 E HN -0.009 nan 8.360 nan 0.000 0.462 346 E N 0.659 120.966 120.200 0.180 0.000 2.437 346 E HA 0.133 4.477 4.350 -0.010 0.000 0.263 346 E C -0.294 176.382 176.600 0.126 0.000 1.030 346 E CA 0.947 57.428 56.400 0.135 0.000 0.934 346 E CB 0.702 30.461 29.700 0.098 0.000 0.943 346 E HN 0.534 nan 8.360 nan 0.000 0.444 347 T N -0.120 114.515 114.554 0.136 0.000 2.910 347 T HA 0.282 4.626 4.350 -0.010 0.000 0.287 347 T C 0.259 175.051 174.700 0.153 0.000 1.050 347 T CA -1.111 61.066 62.100 0.127 0.000 1.011 347 T CB 0.902 69.836 68.868 0.111 0.000 1.195 347 T HN 0.528 nan 8.240 nan 0.000 0.540 348 N N 0.000 118.778 118.700 0.130 0.000 1.763 348 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 348 N CA 0.000 53.138 53.050 0.146 0.000 0.885 348 N CB 0.000 38.573 38.487 0.143 0.000 1.341 348 N HN 0.000 nan 8.380 nan 0.000 0.667