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 3cjt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGDEDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGMAFG DATA SEQUENCE TGHAETTRLA LKALARHLRP GDKVLDLGTG SGVLAIAAEK LGGKALGVDI DATA SEQUENCE DPMVLPQAEA NAKRNGVRPR FLEGSLEAAL PFGPFDLLVA NLYAELHAAL DATA SEQUENCE APRYREALVP GGRALLTGIL KDRAPLVREA MAGAGFRPLE EAAEGEWVLL DATA SEQUENCE AYGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.420 176.300 0.200 0.000 1.140 1 M CA 0.000 55.479 55.300 0.298 0.000 0.988 1 M CB 0.000 32.817 32.600 0.361 0.000 1.302 2 W N 1.596 123.103 121.300 0.346 0.000 2.761 2 W HA 0.766 5.450 4.660 0.041 0.000 0.340 2 W C -1.035 175.740 176.519 0.426 0.000 1.072 2 W CA -0.490 57.072 57.345 0.361 0.000 1.215 2 W CB 1.735 31.379 29.460 0.307 0.000 1.420 2 W HN 0.396 nan 8.180 nan 0.000 0.519 3 V N 3.551 123.738 119.914 0.455 0.000 2.680 3 V HA 0.516 4.670 4.120 0.058 0.000 0.309 3 V C -1.982 174.087 176.094 -0.041 0.000 1.052 3 V CA -0.979 61.337 62.300 0.026 0.000 0.908 3 V CB 1.652 33.201 31.823 -0.458 0.000 1.001 3 V HN 0.403 nan 8.190 nan 0.000 0.431 4 Y N 6.508 126.520 120.300 -0.480 0.000 2.356 4 Y HA 0.638 5.222 4.550 0.058 0.000 0.334 4 Y C 0.256 175.777 175.900 -0.632 0.000 0.958 4 Y CA -0.757 56.818 58.100 -0.875 0.000 1.196 4 Y CB 1.046 38.782 38.460 -1.207 0.000 1.137 4 Y HN 0.629 nan 8.280 nan 0.000 0.485 5 R N 6.581 126.558 120.500 -0.873 0.000 2.255 5 R HA 0.588 4.963 4.340 0.058 0.000 0.326 5 R C -1.458 174.449 176.300 -0.655 0.000 0.986 5 R CA -0.593 55.031 56.100 -0.794 0.000 0.847 5 R CB 1.001 30.788 30.300 -0.855 0.000 1.111 5 R HN 0.622 nan 8.270 nan 0.000 0.452 6 L N 2.874 123.839 121.223 -0.431 0.000 2.365 6 L HA 0.440 4.814 4.340 0.058 0.000 0.273 6 L C -0.313 176.455 176.870 -0.168 0.000 1.000 6 L CA -1.195 53.453 54.840 -0.320 0.000 0.819 6 L CB 1.658 43.567 42.059 -0.249 0.000 1.284 6 L HN 0.205 nan 8.230 nan 0.000 0.418 7 K N 2.038 122.354 120.400 -0.141 0.000 2.368 7 K HA 0.661 5.015 4.320 0.058 0.000 0.282 7 K C 0.239 176.806 176.600 -0.055 0.000 1.035 7 K CA 0.585 56.823 56.287 -0.081 0.000 0.973 7 K CB 0.739 33.196 32.500 -0.072 0.000 0.957 7 K HN 0.796 nan 8.250 nan 0.000 0.474 8 G N 0.892 109.670 108.800 -0.035 0.000 2.392 8 G HA2 -0.041 3.953 3.960 0.058 0.000 0.677 8 G HA3 -0.041 3.953 3.960 0.058 0.000 0.677 8 G C -0.485 174.408 174.900 -0.013 0.000 1.334 8 G CA -0.512 44.574 45.100 -0.023 0.000 0.961 8 G HN 0.728 nan 8.290 nan 0.000 0.616 9 T N -1.184 113.367 114.554 -0.005 0.000 2.862 9 T HA 0.639 5.024 4.350 0.058 0.000 0.276 9 T C 1.931 176.638 174.700 0.012 0.000 0.974 9 T CA -0.048 62.055 62.100 0.005 0.000 0.966 9 T CB 1.296 70.168 68.868 0.006 0.000 1.072 9 T HN 0.757 nan 8.240 nan 0.000 0.538 10 L N 0.004 121.243 121.223 0.028 0.000 2.046 10 L HA -0.064 4.310 4.340 0.058 0.000 0.208 10 L C 3.121 180.005 176.870 0.023 0.000 1.077 10 L CA 1.623 56.485 54.840 0.036 0.000 0.747 10 L CB -0.593 41.500 42.059 0.058 0.000 0.896 10 L HN 0.861 nan 8.230 nan 0.000 0.432 11 E N 0.320 120.531 120.200 0.019 0.000 2.021 11 E HA -0.307 4.078 4.350 0.058 0.000 0.200 11 E C 2.215 178.819 176.600 0.007 0.000 1.015 11 E CA 1.548 57.956 56.400 0.013 0.000 0.824 11 E CB -0.089 29.617 29.700 0.010 0.000 0.762 11 E HN 0.465 nan 8.360 nan 0.000 0.454 12 A N 0.883 123.705 122.820 0.004 0.000 1.948 12 A HA -0.162 4.192 4.320 0.058 0.000 0.220 12 A C 2.092 179.673 177.584 -0.004 0.000 1.177 12 A CA 1.281 53.318 52.037 -0.001 0.000 0.636 12 A CB -0.494 18.504 19.000 -0.004 0.000 0.815 12 A HN 0.315 nan 8.150 nan 0.000 0.449 13 L N -0.881 120.337 121.223 -0.008 0.000 2.611 13 L HA 0.028 4.402 4.340 0.058 0.000 0.229 13 L C 1.584 178.439 176.870 -0.024 0.000 1.137 13 L CA 0.464 55.290 54.840 -0.024 0.000 0.901 13 L CB -0.332 41.705 42.059 -0.036 0.000 1.098 13 L HN 0.409 nan 8.230 nan 0.000 0.456 14 D N 1.537 121.934 120.400 -0.005 0.000 2.170 14 D HA -0.213 4.462 4.640 0.058 0.000 0.193 14 D C -0.663 175.636 176.300 -0.001 0.000 1.004 14 D CA 1.749 55.752 54.000 0.004 0.000 0.860 14 D CB -0.264 40.542 40.800 0.009 0.000 0.931 14 D HN 0.199 nan 8.370 nan 0.000 0.448 15 P HA -0.016 nan 4.420 nan 0.000 0.222 15 P C 1.472 178.762 177.300 -0.017 0.000 1.147 15 P CA 0.924 64.028 63.100 0.006 0.000 0.790 15 P CB -0.270 31.442 31.700 0.021 0.000 0.780 16 I N -5.293 115.217 120.570 -0.099 0.000 3.860 16 I HA 0.071 4.275 4.170 0.058 0.000 0.319 16 I C 1.612 177.558 176.117 -0.286 0.000 1.279 16 I CA 0.321 61.434 61.300 -0.312 0.000 1.220 16 I CB -0.582 37.026 38.000 -0.653 0.000 1.027 16 I HN -0.224 nan 8.210 nan 0.000 0.428 17 L N 1.196 122.367 121.223 -0.087 0.000 2.027 17 L HA 0.020 4.395 4.340 0.058 0.000 0.206 17 L C -0.067 176.913 176.870 0.185 0.000 1.074 17 L CA 1.279 56.143 54.840 0.040 0.000 0.745 17 L CB -2.423 39.703 42.059 0.111 0.000 0.898 17 L HN 0.207 nan 8.230 nan 0.000 0.433 18 P HA -0.175 nan 4.420 nan 0.000 0.216 18 P C 1.651 179.075 177.300 0.207 0.000 1.153 18 P CA 1.925 65.133 63.100 0.180 0.000 0.858 18 P CB -0.243 31.514 31.700 0.095 0.000 0.789 19 G N -0.498 108.398 108.800 0.160 0.000 2.422 19 G HA2 -0.224 3.771 3.960 0.058 0.000 0.218 19 G HA3 -0.224 3.771 3.960 0.058 0.000 0.218 19 G C 1.480 176.547 174.900 0.278 0.000 1.146 19 G CA 0.528 45.780 45.100 0.252 0.000 0.769 19 G HN 0.231 nan 8.290 nan 0.000 0.547 20 L N -0.874 120.445 121.223 0.160 0.000 2.017 20 L HA -0.019 4.356 4.340 0.058 0.000 0.208 20 L C 2.708 179.591 176.870 0.021 0.000 1.073 20 L CA 0.996 55.925 54.840 0.149 0.000 0.745 20 L CB -0.519 41.524 42.059 -0.025 0.000 0.894 20 L HN 0.148 nan 8.230 nan 0.000 0.432 21 F N 0.439 120.408 119.950 0.032 0.000 2.075 21 F HA -0.241 4.310 4.527 0.039 0.000 0.297 21 F C 2.405 178.233 175.800 0.047 0.000 1.113 21 F CA 1.427 59.423 58.000 -0.006 0.000 1.218 21 F CB -0.464 38.532 39.000 -0.008 0.000 0.984 21 F HN 0.116 nan 8.300 nan 0.000 0.472 22 D N -0.259 120.300 120.400 0.266 0.000 2.265 22 D HA -0.119 4.555 4.640 0.058 0.000 0.208 22 D C 2.332 178.744 176.300 0.187 0.000 0.977 22 D CA 1.291 55.405 54.000 0.189 0.000 0.871 22 D CB -0.666 40.230 40.800 0.160 0.000 0.925 22 D HN 0.377 nan 8.370 nan 0.000 0.485 23 G N -0.796 108.151 108.800 0.246 0.000 2.712 23 G HA2 0.239 4.234 3.960 0.058 0.000 0.212 23 G HA3 0.239 4.234 3.960 0.058 0.000 0.212 23 G C 1.169 176.304 174.900 0.392 0.000 1.142 23 G CA 0.552 45.834 45.100 0.304 0.000 0.789 23 G HN 0.441 nan 8.290 nan 0.000 0.535 24 G N -1.488 107.468 108.800 0.259 0.000 2.198 24 G HA2 0.222 4.217 3.960 0.058 0.000 0.156 24 G HA3 0.222 4.217 3.960 0.058 0.000 0.156 24 G C 0.451 175.223 174.900 -0.212 0.000 1.012 24 G CA 0.057 45.253 45.100 0.160 0.000 0.692 24 G HN 1.163 nan 8.290 nan 0.000 0.492 25 A N 0.312 122.654 122.820 -0.796 0.000 2.531 25 A HA 0.581 4.935 4.320 0.058 0.000 0.236 25 A C 1.442 178.720 177.584 -0.509 0.000 1.062 25 A CA 0.613 51.912 52.037 -1.230 0.000 0.760 25 A CB 0.297 18.473 19.000 -1.372 0.000 0.995 25 A HN 0.252 nan 8.150 nan 0.000 0.501 26 R N 0.984 121.308 120.500 -0.293 0.000 2.308 26 R HA 0.265 4.640 4.340 0.058 0.000 0.202 26 R C 0.710 177.052 176.300 0.070 0.000 0.898 26 R CA 0.806 56.899 56.100 -0.013 0.000 1.046 26 R CB 0.098 30.424 30.300 0.043 0.000 1.026 26 R HN 1.114 nan 8.270 nan 0.000 0.512 27 G N -0.051 108.710 108.800 -0.066 0.000 2.355 27 G HA2 0.353 4.348 3.960 0.058 0.000 0.296 27 G HA3 0.353 4.348 3.960 0.058 0.000 0.296 27 G C -1.758 173.200 174.900 0.097 0.000 1.507 27 G CA -0.877 44.276 45.100 0.089 0.000 0.823 27 G HN -0.029 nan 8.290 nan 0.000 0.569 28 L N -0.195 121.143 121.223 0.191 0.000 2.362 28 L HA 0.781 5.155 4.340 0.058 0.000 0.271 28 L C -1.186 175.907 176.870 0.371 0.000 1.002 28 L CA -0.870 54.116 54.840 0.243 0.000 0.818 28 L CB 2.623 44.778 42.059 0.161 0.000 1.298 28 L HN 0.624 nan 8.230 nan 0.000 0.420 29 W N 3.370 124.793 121.300 0.204 0.000 2.756 29 W HA 0.346 5.040 4.660 0.055 0.000 0.333 29 W C -0.711 175.856 176.519 0.080 0.000 1.025 29 W CA -1.097 56.330 57.345 0.136 0.000 1.246 29 W CB 1.352 30.936 29.460 0.207 0.000 1.358 29 W HN 0.510 nan 8.180 nan 0.000 0.444 30 E N 6.049 126.432 120.200 0.306 0.000 2.259 30 E HA 0.353 4.738 4.350 0.058 0.000 0.281 30 E C 0.065 176.592 176.600 -0.122 0.000 1.037 30 E CA 0.035 56.479 56.400 0.073 0.000 0.854 30 E CB 0.775 30.530 29.700 0.092 0.000 1.051 30 E HN 0.527 nan 8.360 nan 0.000 0.409 31 R N 2.203 122.526 120.500 -0.294 0.000 3.151 31 R HA 0.209 4.583 4.340 0.058 0.000 0.231 31 R C -0.464 175.720 176.300 -0.193 0.000 1.511 31 R CA -0.928 54.918 56.100 -0.423 0.000 1.047 31 R CB 0.327 30.107 30.300 -0.868 0.000 1.565 31 R HN 0.553 nan 8.270 nan 0.000 0.513 32 E N 1.292 121.389 120.200 -0.172 0.000 2.059 32 E HA 0.074 4.458 4.350 0.058 0.000 0.262 32 E C 0.338 176.908 176.600 -0.051 0.000 1.230 32 E CA 0.549 56.898 56.400 -0.084 0.000 0.951 32 E CB 0.009 29.668 29.700 -0.068 0.000 1.038 32 E HN 0.857 nan 8.360 nan 0.000 0.425 33 G N 3.104 111.882 108.800 -0.037 0.000 2.148 33 G HA2 -0.298 3.696 3.960 0.058 0.000 0.254 33 G HA3 -0.298 3.696 3.960 0.058 0.000 0.254 33 G C -0.153 174.738 174.900 -0.015 0.000 0.981 33 G CA 0.495 45.581 45.100 -0.022 0.000 0.670 33 G HN 0.564 nan 8.290 nan 0.000 0.528 34 E N -1.345 118.851 120.200 -0.007 0.000 2.367 34 E HA 0.580 4.965 4.350 0.058 0.000 0.273 34 E C -0.878 175.760 176.600 0.063 0.000 0.903 34 E CA -1.005 55.418 56.400 0.038 0.000 0.764 34 E CB 2.839 32.623 29.700 0.139 0.000 1.252 34 E HN 0.100 nan 8.360 nan 0.000 0.446 35 V N 1.854 121.811 119.914 0.072 0.000 2.398 35 V HA 0.292 4.446 4.120 0.058 0.000 0.286 35 V C -1.161 175.037 176.094 0.174 0.000 1.026 35 V CA -0.688 61.678 62.300 0.111 0.000 0.868 35 V CB 0.625 32.476 31.823 0.047 0.000 0.982 35 V HN 0.576 nan 8.190 nan 0.000 0.443 36 W N 3.453 124.660 121.300 -0.156 0.000 2.314 36 W HA 0.728 5.417 4.660 0.049 0.000 0.310 36 W C 0.215 176.611 176.519 -0.206 0.000 1.075 36 W CA -0.802 56.389 57.345 -0.257 0.000 1.253 36 W CB 1.422 30.691 29.460 -0.319 0.000 1.238 36 W HN 0.619 nan 8.180 nan 0.000 0.440 37 A N 4.532 127.293 122.820 -0.098 0.000 2.288 37 A HA 0.783 5.137 4.320 0.058 0.000 0.320 37 A C -1.456 176.083 177.584 -0.075 0.000 1.217 37 A CA -0.543 51.477 52.037 -0.027 0.000 0.840 37 A CB 0.191 19.264 19.000 0.122 0.000 1.179 37 A HN 0.412 nan 8.150 nan 0.000 0.504 38 F N 1.961 121.969 119.950 0.098 0.000 2.415 38 F HA 0.651 5.209 4.527 0.051 0.000 0.348 38 F C -0.477 175.371 175.800 0.080 0.000 1.119 38 F CA -0.090 58.047 58.000 0.228 0.000 1.069 38 F CB 1.314 40.427 39.000 0.188 0.000 1.124 38 F HN 0.446 nan 8.300 nan 0.000 0.472 39 F N 3.588 123.798 119.950 0.433 0.000 2.563 39 F HA 0.422 4.990 4.527 0.067 0.000 0.316 39 F C -1.618 174.397 175.800 0.359 0.000 1.076 39 F CA -2.272 55.939 58.000 0.350 0.000 0.921 39 F CB 1.537 40.771 39.000 0.389 0.000 1.209 39 F HN 0.195 nan 8.300 nan 0.000 0.462 40 P HA -0.019 nan 4.420 nan 0.000 0.218 40 P C -0.255 177.252 177.300 0.345 0.000 1.149 40 P CA 1.160 64.462 63.100 0.336 0.000 0.817 40 P CB 0.500 32.328 31.700 0.212 0.000 0.785 41 A N -0.876 122.044 122.820 0.167 0.000 2.574 41 A HA 0.632 4.987 4.320 0.058 0.000 0.297 41 A C -3.006 174.137 177.584 -0.735 0.000 1.062 41 A CA -1.620 50.255 52.037 -0.271 0.000 0.686 41 A CB 0.997 19.878 19.000 -0.198 0.000 1.285 41 A HN -0.184 nan 8.150 nan 0.000 0.403 42 P HA 0.440 nan 4.420 nan 0.000 0.275 42 P C -0.236 176.208 177.300 -1.425 0.000 1.228 42 P CA 0.008 61.756 63.100 -2.254 0.000 0.786 42 P CB 1.198 31.397 31.700 -2.502 0.000 0.927 43 V N -1.194 117.940 119.914 -1.300 0.000 3.001 43 V HA 0.542 4.697 4.120 0.058 0.000 0.314 43 V C -0.521 175.386 176.094 -0.312 0.000 1.099 43 V CA -1.014 60.950 62.300 -0.561 0.000 0.989 43 V CB 2.077 33.732 31.823 -0.280 0.000 1.040 43 V HN 0.234 nan 8.190 nan 0.000 0.434 44 D N 2.894 123.168 120.400 -0.209 0.000 2.325 44 D HA 0.547 5.222 4.640 0.058 0.000 0.251 44 D C -0.472 175.761 176.300 -0.112 0.000 1.196 44 D CA 0.549 54.479 54.000 -0.115 0.000 0.866 44 D CB 1.192 41.923 40.800 -0.115 0.000 1.101 44 D HN 0.524 nan 8.370 nan 0.000 0.476 45 L N 3.911 125.067 121.223 -0.112 0.000 2.354 45 L HA 0.358 4.732 4.340 0.058 0.000 0.269 45 L C -1.392 175.333 176.870 -0.243 0.000 1.005 45 L CA -1.579 53.123 54.840 -0.230 0.000 0.819 45 L CB 2.529 44.363 42.059 -0.375 0.000 1.311 45 L HN 0.191 nan 8.230 nan 0.000 0.423 46 P HA 0.028 nan 4.420 nan 0.000 0.255 46 P C 0.413 177.496 177.300 -0.362 0.000 1.301 46 P CA 0.525 63.374 63.100 -0.418 0.000 0.817 46 P CB 0.065 31.478 31.700 -0.478 0.000 1.259 47 Y N 0.672 121.048 120.300 0.127 0.000 2.466 47 Y HA 0.141 4.724 4.550 0.055 0.000 0.272 47 Y C 0.670 176.611 175.900 0.067 0.000 1.169 47 Y CA -0.295 57.881 58.100 0.127 0.000 1.285 47 Y CB -0.261 38.312 38.460 0.188 0.000 1.078 47 Y HN -0.020 nan 8.280 nan 0.000 0.523 48 E N 0.029 120.322 120.200 0.155 0.000 2.416 48 E HA -0.172 4.213 4.350 0.058 0.000 0.249 48 E C 0.648 177.171 176.600 -0.129 0.000 1.124 48 E CA 0.133 56.550 56.400 0.029 0.000 0.732 48 E CB -1.491 28.215 29.700 0.010 0.000 1.286 48 E HN 0.603 nan 8.360 nan 0.000 0.394 49 G N -0.500 108.080 108.800 -0.366 0.000 2.671 49 G HA2 0.659 4.653 3.960 0.058 0.000 0.275 49 G HA3 0.659 4.653 3.960 0.058 0.000 0.275 49 G C -0.381 174.058 174.900 -0.769 0.000 1.368 49 G CA -0.443 44.070 45.100 -0.977 0.000 1.044 49 G HN 0.090 nan 8.290 nan 0.000 0.543 50 V N -0.468 118.948 119.914 -0.831 0.000 2.588 50 V HA 0.352 4.506 4.120 0.058 0.000 0.304 50 V C -1.231 174.656 176.094 -0.343 0.000 1.042 50 V CA -0.620 61.442 62.300 -0.396 0.000 0.877 50 V CB 1.796 33.467 31.823 -0.254 0.000 0.996 50 V HN 0.691 nan 8.190 nan 0.000 0.425 51 W N 2.910 124.253 121.300 0.071 0.000 2.311 51 W HA 0.555 5.242 4.660 0.046 0.000 0.310 51 W C 0.456 177.091 176.519 0.194 0.000 1.274 51 W CA 0.117 57.579 57.345 0.194 0.000 1.215 51 W CB 0.778 30.346 29.460 0.180 0.000 1.227 51 W HN 0.563 nan 8.180 nan 0.000 0.523 52 E N 2.818 123.275 120.200 0.428 0.000 2.292 52 E HA 0.141 4.526 4.350 0.058 0.000 0.272 52 E C -1.338 175.206 176.600 -0.093 0.000 0.881 52 E CA -0.763 55.701 56.400 0.107 0.000 0.754 52 E CB 1.573 31.200 29.700 -0.122 0.000 1.201 52 E HN 0.503 nan 8.360 nan 0.000 0.425 53 E N 3.352 123.198 120.200 -0.590 0.000 2.259 53 E HA 0.313 4.698 4.350 0.058 0.000 0.281 53 E C -0.556 175.818 176.600 -0.377 0.000 1.027 53 E CA -0.722 55.064 56.400 -1.023 0.000 0.838 53 E CB 1.162 29.991 29.700 -1.450 0.000 1.066 53 E HN 0.355 nan 8.360 nan 0.000 0.401 54 V N 1.410 121.211 119.914 -0.188 0.000 2.850 54 V HA 0.774 4.928 4.120 0.058 0.000 0.315 54 V C 0.529 176.652 176.094 0.049 0.000 1.064 54 V CA -0.633 61.700 62.300 0.054 0.000 0.979 54 V CB 1.553 33.557 31.823 0.303 0.000 1.039 54 V HN 0.699 nan 8.190 nan 0.000 0.452 55 G N 0.761 109.621 108.800 0.101 0.000 2.390 55 G HA2 0.444 4.439 3.960 0.058 0.000 0.270 55 G HA3 0.444 4.439 3.960 0.058 0.000 0.270 55 G C -0.741 174.225 174.900 0.110 0.000 1.211 55 G CA -0.365 44.776 45.100 0.068 0.000 0.842 55 G HN 0.795 nan 8.290 nan 0.000 0.519 56 D N 1.912 122.349 120.400 0.062 0.000 2.380 56 D HA 0.195 4.869 4.640 0.058 0.000 0.230 56 D C 0.510 176.773 176.300 -0.062 0.000 1.154 56 D CA 0.236 54.278 54.000 0.071 0.000 0.859 56 D CB 1.319 42.167 40.800 0.079 0.000 1.045 56 D HN 0.367 nan 8.370 nan 0.000 0.495 57 E N 0.733 120.800 120.200 -0.221 0.000 2.283 57 E HA 0.089 4.474 4.350 0.058 0.000 0.267 57 E C -0.430 175.893 176.600 -0.462 0.000 1.045 57 E CA -0.620 55.435 56.400 -0.575 0.000 0.884 57 E CB 1.478 30.334 29.700 -1.406 0.000 1.106 57 E HN 0.227 nan 8.360 nan 0.000 0.408 58 D N 1.928 122.116 120.400 -0.354 0.000 2.422 58 D HA 0.033 4.708 4.640 0.058 0.000 0.227 58 D C 0.089 176.265 176.300 -0.207 0.000 1.190 58 D CA -0.175 53.715 54.000 -0.183 0.000 0.905 58 D CB -0.068 40.672 40.800 -0.100 0.000 1.034 58 D HN 0.403 nan 8.370 nan 0.000 0.507 59 W N 3.066 124.360 121.300 -0.010 0.000 2.402 59 W HA -0.039 4.647 4.660 0.043 0.000 0.286 59 W C 2.202 178.736 176.519 0.024 0.000 1.221 59 W CA 0.018 57.360 57.345 -0.006 0.000 1.257 59 W CB -0.211 29.215 29.460 -0.057 0.000 1.120 59 W HN 0.381 nan 8.180 nan 0.000 0.551 60 L N 0.038 121.366 121.223 0.175 0.000 2.042 60 L HA -0.249 4.126 4.340 0.058 0.000 0.210 60 L C 2.443 179.385 176.870 0.121 0.000 1.076 60 L CA 1.703 56.613 54.840 0.118 0.000 0.749 60 L CB -0.737 41.335 42.059 0.021 0.000 0.893 60 L HN -0.022 nan 8.230 nan 0.000 0.432 61 E N 0.062 120.289 120.200 0.045 0.000 2.072 61 E HA -0.174 4.210 4.350 0.058 0.000 0.191 61 E C 2.136 178.751 176.600 0.024 0.000 0.985 61 E CA 1.284 57.689 56.400 0.008 0.000 0.801 61 E CB -0.064 29.618 29.700 -0.030 0.000 0.750 61 E HN 0.385 nan 8.360 nan 0.000 0.452 62 A N -0.035 122.799 122.820 0.023 0.000 1.908 62 A HA -0.186 4.169 4.320 0.058 0.000 0.218 62 A C 2.067 179.733 177.584 0.136 0.000 1.181 62 A CA 1.567 53.626 52.037 0.037 0.000 0.627 62 A CB -1.206 17.778 19.000 -0.026 0.000 0.818 62 A HN 0.638 nan 8.150 nan 0.000 0.445 63 W N 0.539 121.862 121.300 0.039 0.000 2.379 63 W HA -0.108 4.588 4.660 0.061 0.000 0.307 63 W C 2.406 178.953 176.519 0.048 0.000 1.200 63 W CA 1.787 59.160 57.345 0.046 0.000 1.297 63 W CB -0.207 29.271 29.460 0.029 0.000 1.140 63 W HN 0.190 nan 8.180 nan 0.000 0.507 64 R N 0.227 120.691 120.500 -0.060 0.000 2.091 64 R HA -0.224 4.150 4.340 0.058 0.000 0.238 64 R C 2.345 178.594 176.300 -0.085 0.000 1.136 64 R CA 2.319 58.291 56.100 -0.214 0.000 0.959 64 R CB -0.674 29.526 30.300 -0.167 0.000 0.856 64 R HN 0.373 nan 8.270 nan 0.000 0.437 65 R N 0.548 121.026 120.500 -0.036 0.000 2.092 65 R HA -0.082 4.292 4.340 0.058 0.000 0.231 65 R C 0.971 177.261 176.300 -0.016 0.000 1.119 65 R CA 1.942 58.041 56.100 -0.002 0.000 0.970 65 R CB -0.226 30.076 30.300 0.003 0.000 0.864 65 R HN 0.064 nan 8.270 nan 0.000 0.440 66 D N 0.589 120.957 120.400 -0.054 0.000 2.355 66 D HA 0.012 4.687 4.640 0.058 0.000 0.218 66 D C 0.098 176.342 176.300 -0.093 0.000 1.004 66 D CA 0.309 54.281 54.000 -0.045 0.000 0.880 66 D CB 0.159 40.954 40.800 -0.009 0.000 0.911 66 D HN 0.142 nan 8.370 nan 0.000 0.528 67 L N 2.051 123.157 121.223 -0.195 0.000 2.282 67 L HA 0.199 4.573 4.340 0.058 0.000 0.287 67 L C -0.309 176.621 176.870 0.100 0.000 1.075 67 L CA 0.150 54.877 54.840 -0.189 0.000 0.839 67 L CB 0.191 41.904 42.059 -0.576 0.000 1.219 67 L HN -0.314 nan 8.230 nan 0.000 0.434 68 K N 5.681 126.154 120.400 0.122 0.000 2.156 68 K HA 0.534 4.889 4.320 0.058 0.000 0.250 68 K C -2.413 174.191 176.600 0.006 0.000 0.955 68 K CA -1.984 54.324 56.287 0.035 0.000 0.855 68 K CB 1.275 33.789 32.500 0.023 0.000 1.101 68 K HN 0.378 nan 8.250 nan 0.000 0.434 69 P HA -0.098 nan 4.420 nan 0.000 0.264 69 P C -1.067 176.073 177.300 -0.266 0.000 1.179 69 P CA 0.346 63.243 63.100 -0.339 0.000 0.763 69 P CB 0.382 31.791 31.700 -0.484 0.000 0.806 70 A N 4.724 127.328 122.820 -0.360 0.000 2.280 70 A HA 0.351 4.705 4.320 0.058 0.000 0.320 70 A C -0.403 176.996 177.584 -0.308 0.000 1.366 70 A CA -0.502 51.296 52.037 -0.398 0.000 0.938 70 A CB -0.165 18.429 19.000 -0.677 0.000 1.157 70 A HN 0.443 nan 8.150 nan 0.000 0.536 71 L N 2.322 123.416 121.223 -0.215 0.000 2.319 71 L HA 0.514 4.889 4.340 0.058 0.000 0.280 71 L C 0.521 177.337 176.870 -0.089 0.000 1.099 71 L CA 0.437 55.186 54.840 -0.152 0.000 0.828 71 L CB 1.064 43.086 42.059 -0.061 0.000 1.150 71 L HN 0.813 nan 8.230 nan 0.000 0.442 72 A N 6.665 129.459 122.820 -0.044 0.000 3.127 72 A HA 0.550 4.905 4.320 0.058 0.000 0.319 72 A C -2.437 175.190 177.584 0.073 0.000 1.104 72 A CA -1.130 50.919 52.037 0.020 0.000 0.802 72 A CB 0.376 19.391 19.000 0.024 0.000 1.193 72 A HN 0.460 nan 8.150 nan 0.000 0.479 73 P HA 0.020 nan 4.420 nan 0.000 0.261 73 P C -1.941 175.307 177.300 -0.088 0.000 1.165 73 P CA -0.240 62.833 63.100 -0.045 0.000 0.759 73 P CB 0.513 32.194 31.700 -0.031 0.000 0.772 74 P HA 0.122 nan 4.420 nan 0.000 0.257 74 P C -0.482 176.527 177.300 -0.484 0.000 1.325 74 P CA 0.242 63.095 63.100 -0.411 0.000 0.850 74 P CB 0.186 31.573 31.700 -0.520 0.000 1.324 75 F N -0.398 119.505 119.950 -0.078 0.000 2.432 75 F HA 0.456 5.017 4.527 0.058 0.000 0.329 75 F C 0.609 176.283 175.800 -0.209 0.000 1.076 75 F CA -1.249 56.675 58.000 -0.127 0.000 1.018 75 F CB 1.585 40.511 39.000 -0.124 0.000 1.201 75 F HN -0.354 nan 8.300 nan 0.000 0.489 76 V N 3.255 123.098 119.914 -0.118 0.000 2.540 76 V HA 0.610 4.764 4.120 0.058 0.000 0.302 76 V C -1.229 174.669 176.094 -0.327 0.000 1.035 76 V CA -0.692 61.359 62.300 -0.416 0.000 0.873 76 V CB 1.914 33.090 31.823 -1.078 0.000 0.992 76 V HN 0.517 nan 8.190 nan 0.000 0.428 77 V N 8.238 127.962 119.914 -0.318 0.000 2.350 77 V HA 0.495 4.650 4.120 0.058 0.000 0.276 77 V C -0.092 175.864 176.094 -0.231 0.000 1.028 77 V CA -0.353 61.796 62.300 -0.253 0.000 0.860 77 V CB 1.048 32.723 31.823 -0.246 0.000 0.990 77 V HN 0.696 nan 8.190 nan 0.000 0.453 78 L N 4.047 125.164 121.223 -0.177 0.000 2.346 78 L HA 0.826 5.201 4.340 0.058 0.000 0.274 78 L C 0.532 177.284 176.870 -0.198 0.000 1.007 78 L CA -0.646 54.153 54.840 -0.067 0.000 0.818 78 L CB 1.866 43.864 42.059 -0.101 0.000 1.284 78 L HN 0.680 nan 8.230 nan 0.000 0.424 79 A N 3.146 125.679 122.820 -0.479 0.000 2.351 79 A HA 0.446 4.801 4.320 0.058 0.000 0.257 79 A C -1.764 175.256 177.584 -0.941 0.000 1.087 79 A CA -1.152 50.248 52.037 -1.062 0.000 0.798 79 A CB 0.067 17.794 19.000 -2.122 0.000 1.033 79 A HN 0.634 nan 8.150 nan 0.000 0.488 80 P HA -0.176 nan 4.420 nan 0.000 0.217 80 P C 0.855 178.085 177.300 -0.116 0.000 1.148 80 P CA 2.099 65.054 63.100 -0.242 0.000 0.834 80 P CB -0.054 31.637 31.700 -0.015 0.000 0.783 81 W N -2.250 119.013 121.300 -0.061 0.000 3.256 81 W HA 0.191 4.890 4.660 0.065 0.000 0.269 81 W C 0.426 176.977 176.519 0.054 0.000 1.310 81 W CA -0.372 56.965 57.345 -0.012 0.000 1.673 81 W CB -1.847 27.602 29.460 -0.019 0.000 1.115 81 W HN -0.013 nan 8.180 nan 0.000 0.686 82 H N 1.201 120.090 119.070 -0.302 0.000 2.707 82 H HA 0.265 4.856 4.556 0.058 0.000 0.359 82 H C 0.114 175.458 175.328 0.026 0.000 1.113 82 H CA 0.300 56.275 56.048 -0.121 0.000 1.422 82 H CB 1.020 30.651 29.762 -0.218 0.000 1.443 82 H HN -0.197 nan 8.280 nan 0.000 0.591 83 T N 3.147 117.838 114.554 0.229 0.000 2.918 83 T HA 0.181 4.565 4.350 0.058 0.000 0.286 83 T C -1.000 173.857 174.700 0.262 0.000 1.026 83 T CA -0.845 61.368 62.100 0.187 0.000 1.031 83 T CB 1.346 70.290 68.868 0.127 0.000 1.046 83 T HN 0.491 nan 8.240 nan 0.000 0.479 84 W N 1.461 122.754 121.300 -0.012 0.000 3.274 84 W HA 0.302 4.996 4.660 0.057 0.000 0.327 84 W C -0.539 175.966 176.519 -0.022 0.000 1.172 84 W CA -0.660 56.665 57.345 -0.033 0.000 1.217 84 W CB 1.919 31.355 29.460 -0.039 0.000 1.376 84 W HN 0.661 nan 8.180 nan 0.000 0.507 85 E N 2.371 122.221 120.200 -0.585 0.000 2.413 85 E HA 0.127 4.511 4.350 0.058 0.000 0.203 85 E C 1.280 177.617 176.600 -0.439 0.000 0.957 85 E CA 0.065 56.224 56.400 -0.402 0.000 0.950 85 E CB 0.687 30.186 29.700 -0.334 0.000 0.957 85 E HN 0.549 nan 8.360 nan 0.000 0.497 86 G N 0.691 108.982 108.800 -0.848 0.000 2.590 86 G HA2 0.205 4.199 3.960 0.058 0.000 0.276 86 G HA3 0.205 4.199 3.960 0.058 0.000 0.276 86 G C 0.667 175.601 174.900 0.057 0.000 1.337 86 G CA 0.326 45.235 45.100 -0.319 0.000 1.030 86 G HN 0.176 nan 8.290 nan 0.000 0.534 87 A N -1.059 121.831 122.820 0.117 0.000 2.348 87 A HA 0.407 4.761 4.320 0.058 0.000 0.224 87 A C 0.814 178.468 177.584 0.117 0.000 1.227 87 A CA 0.055 52.150 52.037 0.097 0.000 0.885 87 A CB -0.041 18.977 19.000 0.031 0.000 0.933 87 A HN 0.551 nan 8.150 nan 0.000 0.506 88 E N -0.106 120.225 120.200 0.218 0.000 2.415 88 E HA 0.218 4.603 4.350 0.058 0.000 0.262 88 E C -0.347 176.272 176.600 0.032 0.000 1.038 88 E CA 0.231 56.689 56.400 0.095 0.000 0.921 88 E CB 0.387 30.153 29.700 0.109 0.000 0.950 88 E HN 0.432 nan 8.360 nan 0.000 0.438 89 I N 5.705 126.237 120.570 -0.063 0.000 2.578 89 I HA 0.069 4.273 4.170 0.058 0.000 0.286 89 I C -1.867 174.292 176.117 0.070 0.000 1.126 89 I CA -1.557 59.743 61.300 0.000 0.000 1.380 89 I CB 0.081 38.050 38.000 -0.052 0.000 1.408 89 I HN 0.242 nan 8.210 nan 0.000 0.532 90 P HA 0.233 nan 4.420 nan 0.000 0.275 90 P C -0.932 176.371 177.300 0.005 0.000 1.227 90 P CA -0.130 62.950 63.100 -0.034 0.000 0.781 90 P CB 0.935 32.625 31.700 -0.018 0.000 0.906 91 L N 3.168 124.354 121.223 -0.061 0.000 2.372 91 L HA 0.359 4.733 4.340 0.058 0.000 0.273 91 L C -0.273 176.529 176.870 -0.113 0.000 0.989 91 L CA -1.120 53.668 54.840 -0.086 0.000 0.841 91 L CB 2.115 44.080 42.059 -0.157 0.000 1.225 91 L HN 0.054 nan 8.230 nan 0.000 0.414 92 V N 4.924 124.784 119.914 -0.090 0.000 2.385 92 V HA 0.400 4.555 4.120 0.058 0.000 0.269 92 V C 0.137 176.168 176.094 -0.105 0.000 1.043 92 V CA -0.181 62.056 62.300 -0.105 0.000 0.906 92 V CB 1.334 33.109 31.823 -0.080 0.000 0.995 92 V HN 0.420 nan 8.190 nan 0.000 0.467 93 I N 3.773 124.265 120.570 -0.131 0.000 2.478 93 I HA 0.363 4.567 4.170 0.058 0.000 0.287 93 I C 0.218 176.263 176.117 -0.121 0.000 1.042 93 I CA -0.572 60.662 61.300 -0.110 0.000 1.067 93 I CB 1.917 39.854 38.000 -0.105 0.000 1.233 93 I HN 0.666 nan 8.210 nan 0.000 0.431 94 E N 7.646 127.799 120.200 -0.079 0.000 2.351 94 E HA 0.170 4.554 4.350 0.058 0.000 0.266 94 E C -2.167 174.436 176.600 0.005 0.000 1.031 94 E CA -1.387 54.994 56.400 -0.032 0.000 0.911 94 E CB 0.868 30.577 29.700 0.015 0.000 0.986 94 E HN 0.209 nan 8.360 nan 0.000 0.446 95 P HA 0.143 nan 4.420 nan 0.000 0.274 95 P C -0.355 177.008 177.300 0.106 0.000 1.291 95 P CA -0.047 63.117 63.100 0.107 0.000 0.815 95 P CB 1.213 33.059 31.700 0.243 0.000 0.897 96 G N 1.905 110.721 108.800 0.027 0.000 3.265 96 G HA2 0.347 4.341 3.960 0.058 0.000 0.171 96 G HA3 0.347 4.341 3.960 0.058 0.000 0.171 96 G C -0.102 174.785 174.900 -0.022 0.000 1.110 96 G CA -0.561 44.538 45.100 -0.002 0.000 0.855 96 G HN 0.306 nan 8.290 nan 0.000 0.658 97 M N 1.422 121.006 119.600 -0.027 0.000 2.756 97 M HA 0.547 5.061 4.480 0.058 0.000 0.320 97 M C -0.022 176.273 176.300 -0.008 0.000 1.245 97 M CA -0.038 55.248 55.300 -0.023 0.000 0.972 97 M CB 0.890 33.471 32.600 -0.032 0.000 1.327 97 M HN 0.418 nan 8.290 nan 0.000 0.505 98 A N 0.385 123.201 122.820 -0.006 0.000 2.408 98 A HA 0.589 4.943 4.320 0.058 0.000 0.295 98 A C -1.162 176.443 177.584 0.034 0.000 1.040 98 A CA -0.600 51.446 52.037 0.015 0.000 0.707 98 A CB 0.866 19.851 19.000 -0.026 0.000 1.235 98 A HN 0.317 nan 8.150 nan 0.000 0.418 99 F N 2.362 122.290 119.950 -0.037 0.000 2.607 99 F HA 0.396 4.958 4.527 0.058 0.000 0.374 99 F C 1.334 177.106 175.800 -0.047 0.000 1.104 99 F CA 2.053 60.032 58.000 -0.035 0.000 1.296 99 F CB 0.778 39.757 39.000 -0.036 0.000 1.085 99 F HN 1.363 nan 8.300 nan 0.000 0.584 100 G N 2.701 111.276 108.800 -0.374 0.000 2.245 100 G HA2 -0.237 3.757 3.960 0.058 0.000 0.130 100 G HA3 -0.237 3.757 3.960 0.058 0.000 0.130 100 G C 0.580 175.365 174.900 -0.193 0.000 1.040 100 G CA 0.142 45.120 45.100 -0.205 0.000 0.713 100 G HN 1.083 nan 8.290 nan 0.000 0.488 101 T N -2.699 111.717 114.554 -0.230 0.000 3.035 101 T HA 0.368 4.753 4.350 0.058 0.000 0.268 101 T C 2.401 177.083 174.700 -0.031 0.000 1.109 101 T CA 2.028 64.079 62.100 -0.083 0.000 1.119 101 T CB 0.137 68.993 68.868 -0.020 0.000 0.900 101 T HN 2.231 nan 8.240 nan 0.000 0.503 102 G N 0.762 109.476 108.800 -0.143 0.000 2.195 102 G HA2 -0.217 3.777 3.960 0.058 0.000 0.224 102 G HA3 -0.217 3.777 3.960 0.058 0.000 0.224 102 G C 0.551 175.260 174.900 -0.319 0.000 0.990 102 G CA 0.198 45.162 45.100 -0.227 0.000 0.639 102 G HN 0.651 nan 8.290 nan 0.000 0.514 103 H N 0.680 119.642 119.070 -0.180 0.000 2.538 103 H HA 0.554 5.145 4.556 0.059 0.000 0.286 103 H C 1.303 176.547 175.328 -0.140 0.000 1.035 103 H CA 0.727 56.695 56.048 -0.133 0.000 1.169 103 H CB 0.487 30.191 29.762 -0.097 0.000 1.417 103 H HN 0.654 nan 8.280 nan 0.000 0.567 104 A N 0.682 123.422 122.820 -0.132 0.000 2.317 104 A HA 0.220 4.574 4.320 0.058 0.000 0.327 104 A C 1.056 178.567 177.584 -0.121 0.000 1.178 104 A CA -0.594 51.373 52.037 -0.116 0.000 0.817 104 A CB 1.364 20.291 19.000 -0.122 0.000 1.189 104 A HN 0.263 nan 8.150 nan 0.000 0.489 105 E N 0.627 120.759 120.200 -0.112 0.000 2.097 105 E HA -0.238 4.147 4.350 0.058 0.000 0.196 105 E C 2.025 178.526 176.600 -0.165 0.000 1.000 105 E CA 2.339 58.682 56.400 -0.094 0.000 0.804 105 E CB -0.183 29.529 29.700 0.020 0.000 0.740 105 E HN 0.948 nan 8.360 nan 0.000 0.454 106 T N -1.665 112.675 114.554 -0.356 0.000 2.777 106 T HA -0.142 4.243 4.350 0.058 0.000 0.266 106 T C 2.072 176.700 174.700 -0.119 0.000 1.040 106 T CA 1.653 63.590 62.100 -0.273 0.000 1.141 106 T CB -0.730 67.869 68.868 -0.448 0.000 0.868 106 T HN -0.001 nan 8.240 nan 0.000 0.444 107 T N 1.848 116.346 114.554 -0.092 0.000 2.720 107 T HA -0.070 4.314 4.350 0.058 0.000 0.268 107 T C 2.203 176.850 174.700 -0.089 0.000 1.037 107 T CA 1.358 63.413 62.100 -0.074 0.000 1.144 107 T CB -0.271 68.535 68.868 -0.103 0.000 0.864 107 T HN 0.451 nan 8.240 nan 0.000 0.444 108 R N 0.508 120.953 120.500 -0.091 0.000 2.081 108 R HA 0.059 4.434 4.340 0.058 0.000 0.235 108 R C 2.550 178.837 176.300 -0.022 0.000 1.131 108 R CA 0.965 57.027 56.100 -0.063 0.000 0.960 108 R CB -0.685 29.576 30.300 -0.065 0.000 0.856 108 R HN 0.352 nan 8.270 nan 0.000 0.436 109 L N 0.376 121.587 121.223 -0.020 0.000 2.013 109 L HA -0.259 4.115 4.340 0.058 0.000 0.212 109 L C 2.698 179.573 176.870 0.008 0.000 1.073 109 L CA 1.626 56.469 54.840 0.007 0.000 0.753 109 L CB -0.624 41.445 42.059 0.016 0.000 0.890 109 L HN 0.288 nan 8.230 nan 0.000 0.432 110 A N -0.320 122.491 122.820 -0.015 0.000 1.930 110 A HA -0.127 4.228 4.320 0.058 0.000 0.217 110 A C 2.226 179.807 177.584 -0.006 0.000 1.175 110 A CA 1.138 53.163 52.037 -0.019 0.000 0.627 110 A CB -0.606 18.370 19.000 -0.040 0.000 0.815 110 A HN 0.352 nan 8.150 nan 0.000 0.443 111 L N -0.636 120.570 121.223 -0.027 0.000 2.042 111 L HA -0.250 4.125 4.340 0.058 0.000 0.210 111 L C 2.575 179.560 176.870 0.191 0.000 1.076 111 L CA 1.933 56.771 54.840 -0.004 0.000 0.749 111 L CB -0.410 41.597 42.059 -0.087 0.000 0.893 111 L HN 0.366 nan 8.230 nan 0.000 0.432 112 K N -0.223 120.257 120.400 0.133 0.000 2.097 112 K HA -0.075 4.279 4.320 0.058 0.000 0.205 112 K C 2.232 178.896 176.600 0.107 0.000 1.050 112 K CA 1.179 57.538 56.287 0.120 0.000 0.938 112 K CB -0.258 32.281 32.500 0.066 0.000 0.718 112 K HN 0.263 nan 8.250 nan 0.000 0.442 113 A N 1.437 124.321 122.820 0.107 0.000 1.933 113 A HA -0.119 4.235 4.320 0.058 0.000 0.218 113 A C 2.106 179.817 177.584 0.211 0.000 1.175 113 A CA 1.160 53.298 52.037 0.168 0.000 0.628 113 A CB -0.629 18.436 19.000 0.109 0.000 0.814 113 A HN 0.156 nan 8.150 nan 0.000 0.444 114 L N -0.826 120.485 121.223 0.146 0.000 2.042 114 L HA -0.239 4.135 4.340 0.058 0.000 0.210 114 L C 3.068 180.031 176.870 0.155 0.000 1.076 114 L CA 1.192 56.120 54.840 0.146 0.000 0.749 114 L CB -0.435 41.697 42.059 0.122 0.000 0.893 114 L HN 0.454 nan 8.230 nan 0.000 0.432 115 A N -0.194 122.719 122.820 0.156 0.000 1.969 115 A HA -0.156 4.198 4.320 0.058 0.000 0.218 115 A C 2.332 179.910 177.584 -0.010 0.000 1.169 115 A CA 1.125 53.199 52.037 0.062 0.000 0.635 115 A CB -0.373 18.623 19.000 -0.007 0.000 0.810 115 A HN 0.336 nan 8.150 nan 0.000 0.445 116 R N -1.423 119.054 120.500 -0.038 0.000 2.115 116 R HA -0.042 4.333 4.340 0.058 0.000 0.230 116 R C 1.436 177.535 176.300 -0.334 0.000 1.111 116 R CA 1.401 57.373 56.100 -0.214 0.000 0.976 116 R CB -0.218 29.892 30.300 -0.317 0.000 0.870 116 R HN 0.662 nan 8.270 nan 0.000 0.445 117 H N -1.029 118.047 119.070 0.010 0.000 3.017 117 H HA 0.173 4.763 4.556 0.057 0.000 0.255 117 H C 0.318 175.657 175.328 0.018 0.000 0.990 117 H CA -0.274 55.780 56.048 0.010 0.000 1.205 117 H CB 0.555 30.319 29.762 0.003 0.000 1.460 117 H HN 0.031 nan 8.280 nan 0.000 0.478 118 L N 3.137 124.434 121.223 0.123 0.000 2.360 118 L HA 0.182 4.557 4.340 0.058 0.000 0.276 118 L C -0.041 176.863 176.870 0.058 0.000 1.121 118 L CA -0.377 54.516 54.840 0.089 0.000 0.845 118 L CB 0.403 42.513 42.059 0.085 0.000 1.143 118 L HN -0.095 nan 8.230 nan 0.000 0.452 119 R N 5.216 125.748 120.500 0.054 0.000 2.428 119 R HA 0.424 4.798 4.340 0.058 0.000 0.294 119 R C -2.464 173.857 176.300 0.035 0.000 1.000 119 R CA -2.233 53.890 56.100 0.037 0.000 0.960 119 R CB 0.783 31.105 30.300 0.037 0.000 1.076 119 R HN 0.414 nan 8.270 nan 0.000 0.475 120 P HA -0.021 nan 4.420 nan 0.000 0.264 120 P C 0.757 178.072 177.300 0.025 0.000 1.183 120 P CA 1.000 64.114 63.100 0.024 0.000 0.763 120 P CB 0.471 32.181 31.700 0.016 0.000 0.807 121 G N 1.821 110.636 108.800 0.026 0.000 2.225 121 G HA2 -0.216 3.779 3.960 0.058 0.000 0.254 121 G HA3 -0.216 3.779 3.960 0.058 0.000 0.254 121 G C 0.036 174.957 174.900 0.033 0.000 0.988 121 G CA 0.268 45.383 45.100 0.025 0.000 0.625 121 G HN 0.740 nan 8.290 nan 0.000 0.527 122 D N 0.584 121.009 120.400 0.042 0.000 2.339 122 D HA 0.502 5.176 4.640 0.058 0.000 0.245 122 D C 0.242 176.586 176.300 0.074 0.000 1.115 122 D CA -0.222 53.812 54.000 0.056 0.000 0.917 122 D CB 0.636 41.472 40.800 0.060 0.000 1.192 122 D HN 0.320 nan 8.370 nan 0.000 0.428 123 K N 0.751 121.213 120.400 0.103 0.000 2.227 123 K HA 0.482 4.836 4.320 0.058 0.000 0.280 123 K C -0.929 175.826 176.600 0.259 0.000 1.041 123 K CA -0.900 55.489 56.287 0.170 0.000 0.905 123 K CB 1.721 34.310 32.500 0.148 0.000 1.068 123 K HN 0.251 nan 8.250 nan 0.000 0.470 124 V N 4.332 124.371 119.914 0.208 0.000 2.487 124 V HA 0.264 4.419 4.120 0.058 0.000 0.298 124 V C -1.015 174.998 176.094 -0.135 0.000 1.028 124 V CA -1.022 61.311 62.300 0.054 0.000 0.860 124 V CB 1.589 33.413 31.823 0.002 0.000 0.991 124 V HN 0.528 nan 8.190 nan 0.000 0.427 125 L N 4.132 125.096 121.223 -0.432 0.000 2.265 125 L HA 0.611 4.985 4.340 0.058 0.000 0.289 125 L C -0.337 176.327 176.870 -0.344 0.000 1.033 125 L CA 0.091 54.518 54.840 -0.689 0.000 0.814 125 L CB 1.178 42.502 42.059 -1.225 0.000 1.203 125 L HN 0.686 nan 8.230 nan 0.000 0.423 126 D N 4.782 125.041 120.400 -0.235 0.000 2.456 126 D HA 0.169 4.844 4.640 0.058 0.000 0.219 126 D C -0.885 175.351 176.300 -0.107 0.000 1.126 126 D CA -0.321 53.599 54.000 -0.134 0.000 0.890 126 D CB 0.480 41.240 40.800 -0.066 0.000 1.025 126 D HN 0.443 nan 8.370 nan 0.000 0.511 127 L N 3.949 125.105 121.223 -0.111 0.000 2.325 127 L HA 0.499 4.874 4.340 0.058 0.000 0.284 127 L C 0.869 177.725 176.870 -0.023 0.000 1.089 127 L CA 0.499 55.303 54.840 -0.061 0.000 0.836 127 L CB 0.430 42.464 42.059 -0.042 0.000 1.184 127 L HN 0.610 nan 8.230 nan 0.000 0.444 128 G N 2.609 111.405 108.800 -0.007 0.000 2.545 128 G HA2 -0.276 3.719 3.960 0.058 0.000 0.279 128 G HA3 -0.276 3.719 3.960 0.058 0.000 0.279 128 G C 0.595 175.503 174.900 0.013 0.000 1.131 128 G CA 0.316 45.417 45.100 0.002 0.000 1.100 128 G HN 0.798 nan 8.290 nan 0.000 0.525 129 T N -0.574 113.995 114.554 0.025 0.000 2.904 129 T HA 0.334 4.718 4.350 0.058 0.000 0.267 129 T C 2.593 177.303 174.700 0.017 0.000 1.059 129 T CA 2.749 64.874 62.100 0.042 0.000 1.137 129 T CB -0.568 68.375 68.868 0.126 0.000 0.879 129 T HN 2.413 nan 8.240 nan 0.000 0.467 130 G N 0.739 109.539 108.800 0.001 0.000 2.634 130 G HA2 -0.409 3.585 3.960 0.058 0.000 0.318 130 G HA3 -0.409 3.585 3.960 0.058 0.000 0.318 130 G C 1.357 176.219 174.900 -0.064 0.000 1.207 130 G CA 1.706 46.809 45.100 0.004 0.000 0.987 130 G HN 1.147 nan 8.290 nan 0.000 0.547 131 S N 0.945 116.615 115.700 -0.049 0.000 2.469 131 S HA 0.283 4.788 4.470 0.058 0.000 0.238 131 S C 2.561 177.078 174.600 -0.139 0.000 0.998 131 S CA 1.779 59.920 58.200 -0.098 0.000 0.957 131 S CB -0.231 62.921 63.200 -0.080 0.000 0.764 131 S HN 2.864 nan 8.310 nan 0.000 0.514 132 G N -0.115 108.628 108.800 -0.095 0.000 2.195 132 G HA2 -0.327 3.668 3.960 0.058 0.000 0.246 132 G HA3 -0.327 3.668 3.960 0.058 0.000 0.246 132 G C 0.788 175.719 174.900 0.051 0.000 0.984 132 G CA 0.456 45.564 45.100 0.013 0.000 0.633 132 G HN 0.943 nan 8.290 nan 0.000 0.525 133 V N 1.143 121.036 119.914 -0.035 0.000 2.250 133 V HA -0.250 3.905 4.120 0.058 0.000 0.253 133 V C 2.703 178.720 176.094 -0.128 0.000 1.065 133 V CA 3.066 65.310 62.300 -0.094 0.000 1.039 133 V CB -0.299 31.447 31.823 -0.128 0.000 0.647 133 V HN 0.553 nan 8.190 nan 0.000 0.446 134 L N -0.333 120.833 121.223 -0.096 0.000 2.109 134 L HA -0.001 4.373 4.340 0.058 0.000 0.207 134 L C 2.769 179.585 176.870 -0.091 0.000 1.086 134 L CA 1.371 56.138 54.840 -0.121 0.000 0.760 134 L CB -0.914 41.095 42.059 -0.084 0.000 0.910 134 L HN 0.436 nan 8.230 nan 0.000 0.437 135 A N 0.520 123.324 122.820 -0.026 0.000 1.930 135 A HA -0.131 4.223 4.320 0.058 0.000 0.217 135 A C 2.205 179.762 177.584 -0.046 0.000 1.175 135 A CA 1.264 53.279 52.037 -0.036 0.000 0.627 135 A CB -0.541 18.455 19.000 -0.006 0.000 0.815 135 A HN 0.327 nan 8.150 nan 0.000 0.443 136 I N -0.273 120.292 120.570 -0.009 0.000 2.315 136 I HA -0.257 3.948 4.170 0.058 0.000 0.248 136 I C 2.918 178.992 176.117 -0.072 0.000 1.117 136 I CA 1.006 62.293 61.300 -0.022 0.000 1.404 136 I CB -0.260 37.737 38.000 -0.005 0.000 1.071 136 I HN 0.351 nan 8.210 nan 0.000 0.419 137 A N 0.692 123.409 122.820 -0.171 0.000 1.898 137 A HA -0.100 4.255 4.320 0.058 0.000 0.216 137 A C 2.554 180.106 177.584 -0.054 0.000 1.181 137 A CA 1.628 53.487 52.037 -0.296 0.000 0.620 137 A CB -0.780 17.795 19.000 -0.708 0.000 0.819 137 A HN 0.405 nan 8.150 nan 0.000 0.442 138 A N -0.134 122.656 122.820 -0.049 0.000 1.908 138 A HA -0.178 4.176 4.320 0.058 0.000 0.218 138 A C 1.949 179.547 177.584 0.023 0.000 1.181 138 A CA 1.676 53.718 52.037 0.009 0.000 0.627 138 A CB -0.479 18.509 19.000 -0.020 0.000 0.818 138 A HN 0.519 nan 8.150 nan 0.000 0.445 139 E N 0.261 120.459 120.200 -0.003 0.000 2.058 139 E HA -0.199 4.185 4.350 0.058 0.000 0.194 139 E C 1.856 178.477 176.600 0.036 0.000 0.997 139 E CA 1.216 57.618 56.400 0.004 0.000 0.801 139 E CB -0.332 29.357 29.700 -0.018 0.000 0.746 139 E HN 0.449 nan 8.360 nan 0.000 0.450 140 K N 0.570 121.007 120.400 0.062 0.000 2.218 140 K HA -0.101 4.254 4.320 0.058 0.000 0.205 140 K C 2.089 178.757 176.600 0.114 0.000 1.046 140 K CA 0.677 57.028 56.287 0.106 0.000 0.933 140 K CB -0.287 32.327 32.500 0.190 0.000 0.728 140 K HN 0.228 nan 8.250 nan 0.000 0.454 141 L N -0.172 121.128 121.223 0.128 0.000 2.611 141 L HA 0.087 4.462 4.340 0.058 0.000 0.229 141 L C 0.969 177.873 176.870 0.056 0.000 1.137 141 L CA 0.325 55.224 54.840 0.099 0.000 0.901 141 L CB -0.077 42.069 42.059 0.145 0.000 1.098 141 L HN 0.390 nan 8.230 nan 0.000 0.456 142 G N -0.420 108.408 108.800 0.046 0.000 2.157 142 G HA2 -0.213 3.782 3.960 0.058 0.000 0.239 142 G HA3 -0.213 3.782 3.960 0.058 0.000 0.239 142 G C 0.521 175.438 174.900 0.029 0.000 0.982 142 G CA -0.194 44.924 45.100 0.031 0.000 0.650 142 G HN 0.499 nan 8.290 nan 0.000 0.527 143 G N -0.490 108.330 108.800 0.033 0.000 2.528 143 G HA2 0.555 4.550 3.960 0.058 0.000 0.289 143 G HA3 0.555 4.550 3.960 0.058 0.000 0.289 143 G C -0.232 174.678 174.900 0.017 0.000 1.192 143 G CA -0.519 44.599 45.100 0.031 0.000 0.921 143 G HN 0.309 nan 8.290 nan 0.000 0.512 144 K N 0.253 120.667 120.400 0.024 0.000 2.265 144 K HA 0.544 4.899 4.320 0.058 0.000 0.267 144 K C -0.343 176.263 176.600 0.010 0.000 0.994 144 K CA -0.328 55.964 56.287 0.009 0.000 0.860 144 K CB 1.773 34.286 32.500 0.021 0.000 1.099 144 K HN 0.530 nan 8.250 nan 0.000 0.448 145 A N 3.419 126.206 122.820 -0.055 0.000 2.317 145 A HA 0.522 4.877 4.320 0.058 0.000 0.327 145 A C -1.289 176.197 177.584 -0.163 0.000 1.178 145 A CA -0.707 51.272 52.037 -0.096 0.000 0.817 145 A CB 0.738 19.657 19.000 -0.135 0.000 1.189 145 A HN 0.576 nan 8.150 nan 0.000 0.489 146 L N 2.541 123.681 121.223 -0.138 0.000 2.305 146 L HA 0.735 5.110 4.340 0.058 0.000 0.284 146 L C 0.269 177.013 176.870 -0.211 0.000 1.013 146 L CA -0.178 54.539 54.840 -0.205 0.000 0.819 146 L CB 1.311 43.317 42.059 -0.089 0.000 1.227 146 L HN 0.691 nan 8.230 nan 0.000 0.417 147 G N 5.234 113.917 108.800 -0.195 0.000 2.370 147 G HA2 0.576 4.571 3.960 0.058 0.000 0.317 147 G HA3 0.576 4.571 3.960 0.058 0.000 0.317 147 G C -0.905 174.063 174.900 0.113 0.000 1.162 147 G CA -0.234 44.892 45.100 0.042 0.000 0.922 147 G HN 0.856 nan 8.290 nan 0.000 0.454 148 V N 0.005 119.941 119.914 0.036 0.000 2.769 148 V HA 0.865 5.019 4.120 0.058 0.000 0.312 148 V C -1.026 175.090 176.094 0.037 0.000 1.058 148 V CA -1.152 61.170 62.300 0.038 0.000 0.952 148 V CB 2.355 34.184 31.823 0.010 0.000 1.019 148 V HN 0.580 nan 8.190 nan 0.000 0.445 149 D N 1.639 122.058 120.400 0.033 0.000 2.886 149 D HA 0.348 5.022 4.640 0.058 0.000 0.216 149 D C 0.616 176.927 176.300 0.018 0.000 1.256 149 D CA -0.311 53.700 54.000 0.019 0.000 0.844 149 D CB 2.315 43.119 40.800 0.005 0.000 1.669 149 D HN 0.740 nan 8.370 nan 0.000 0.513 150 I N -0.905 119.675 120.570 0.017 0.000 3.111 150 I HA 0.141 4.346 4.170 0.058 0.000 0.272 150 I C 0.537 176.661 176.117 0.012 0.000 1.268 150 I CA 0.314 61.625 61.300 0.018 0.000 1.467 150 I CB 0.074 38.087 38.000 0.021 0.000 1.087 150 I HN 0.025 nan 8.210 nan 0.000 0.467 151 D N 3.465 123.869 120.400 0.006 0.000 2.396 151 D HA 0.205 4.879 4.640 0.058 0.000 0.225 151 D C -1.493 174.802 176.300 -0.009 0.000 1.121 151 D CA -2.774 51.226 54.000 -0.001 0.000 0.853 151 D CB 1.422 42.221 40.800 -0.003 0.000 1.043 151 D HN 0.049 nan 8.370 nan 0.000 0.500 152 P HA -0.092 nan 4.420 nan 0.000 0.226 152 P C 1.449 178.734 177.300 -0.024 0.000 1.153 152 P CA 0.401 63.494 63.100 -0.012 0.000 0.777 152 P CB 0.213 31.911 31.700 -0.004 0.000 0.794 153 M N -0.124 119.461 119.600 -0.024 0.000 2.374 153 M HA -0.054 4.460 4.480 0.058 0.000 0.264 153 M C 1.984 178.256 176.300 -0.047 0.000 1.067 153 M CA 1.218 56.499 55.300 -0.031 0.000 1.103 153 M CB -1.410 31.176 32.600 -0.024 0.000 1.402 153 M HN -0.040 nan 8.290 nan 0.000 0.444 154 V N -3.454 116.427 119.914 -0.055 0.000 3.235 154 V HA -0.004 4.150 4.120 0.058 0.000 0.259 154 V C 1.997 178.001 176.094 -0.150 0.000 1.133 154 V CA 0.567 62.816 62.300 -0.085 0.000 1.128 154 V CB -0.832 30.951 31.823 -0.067 0.000 0.757 154 V HN 0.312 nan 8.190 nan 0.000 0.469 155 L N 0.183 121.324 121.223 -0.136 0.000 2.072 155 L HA 0.044 4.418 4.340 0.058 0.000 0.205 155 L C 0.114 176.857 176.870 -0.211 0.000 1.079 155 L CA 1.501 56.224 54.840 -0.196 0.000 0.752 155 L CB -1.685 40.320 42.059 -0.090 0.000 0.906 155 L HN 0.361 nan 8.230 nan 0.000 0.436 156 P HA -0.152 nan 4.420 nan 0.000 0.219 156 P C 1.408 178.632 177.300 -0.127 0.000 1.150 156 P CA 1.150 64.189 63.100 -0.100 0.000 0.814 156 P CB 0.041 31.706 31.700 -0.059 0.000 0.787 157 Q N -0.562 119.152 119.800 -0.142 0.000 2.119 157 Q HA -0.056 4.318 4.340 0.058 0.000 0.201 157 Q C 2.232 178.107 176.000 -0.209 0.000 0.972 157 Q CA 1.503 57.224 55.803 -0.138 0.000 0.847 157 Q CB -0.662 28.010 28.738 -0.110 0.000 0.903 157 Q HN 0.177 nan 8.270 nan 0.000 0.433 158 A N 1.286 123.888 122.820 -0.363 0.000 1.898 158 A HA -0.188 4.166 4.320 0.058 0.000 0.216 158 A C 1.947 179.169 177.584 -0.603 0.000 1.181 158 A CA 1.125 52.788 52.037 -0.624 0.000 0.620 158 A CB -0.245 18.084 19.000 -1.118 0.000 0.819 158 A HN 0.185 nan 8.150 nan 0.000 0.442 159 E N 0.045 119.966 120.200 -0.465 0.000 2.058 159 E HA -0.176 4.209 4.350 0.058 0.000 0.194 159 E C 2.338 178.923 176.600 -0.024 0.000 0.997 159 E CA 1.365 57.709 56.400 -0.094 0.000 0.801 159 E CB -0.538 29.145 29.700 -0.028 0.000 0.746 159 E HN 0.577 nan 8.360 nan 0.000 0.450 160 A N 1.726 124.507 122.820 -0.065 0.000 1.930 160 A HA -0.151 4.203 4.320 0.058 0.000 0.217 160 A C 1.926 179.496 177.584 -0.024 0.000 1.175 160 A CA 1.165 53.184 52.037 -0.030 0.000 0.627 160 A CB -0.358 18.621 19.000 -0.035 0.000 0.815 160 A HN 0.129 nan 8.150 nan 0.000 0.443 161 N N 0.640 119.310 118.700 -0.050 0.000 2.166 161 N HA -0.109 4.665 4.740 0.058 0.000 0.186 161 N C 1.884 177.399 175.510 0.009 0.000 1.019 161 N CA 1.480 54.509 53.050 -0.035 0.000 0.856 161 N CB -0.511 37.938 38.487 -0.062 0.000 0.993 161 N HN 0.462 nan 8.380 nan 0.000 0.426 162 A N 1.448 124.305 122.820 0.061 0.000 1.933 162 A HA -0.131 4.223 4.320 0.058 0.000 0.218 162 A C 2.121 179.745 177.584 0.066 0.000 1.175 162 A CA 1.306 53.414 52.037 0.119 0.000 0.628 162 A CB -0.346 18.818 19.000 0.274 0.000 0.814 162 A HN 0.249 nan 8.150 nan 0.000 0.444 163 K N -0.553 119.877 120.400 0.051 0.000 2.147 163 K HA -0.093 4.262 4.320 0.058 0.000 0.205 163 K C 1.933 178.546 176.600 0.022 0.000 1.049 163 K CA 1.231 57.538 56.287 0.033 0.000 0.936 163 K CB -0.149 32.367 32.500 0.027 0.000 0.722 163 K HN 0.399 nan 8.250 nan 0.000 0.446 164 R N 0.473 120.981 120.500 0.013 0.000 2.316 164 R HA 0.026 4.400 4.340 0.058 0.000 0.202 164 R C 0.885 177.187 176.300 0.004 0.000 1.029 164 R CA 0.548 56.651 56.100 0.004 0.000 1.018 164 R CB 0.031 30.324 30.300 -0.012 0.000 0.888 164 R HN 0.232 nan 8.270 nan 0.000 0.471 165 N N -0.822 117.885 118.700 0.012 0.000 2.143 165 N HA 0.045 4.819 4.740 0.058 0.000 0.222 165 N C 0.469 175.991 175.510 0.019 0.000 1.264 165 N CA 0.656 53.714 53.050 0.012 0.000 0.897 165 N CB 1.797 40.289 38.487 0.008 0.000 1.092 165 N HN 0.241 nan 8.380 nan 0.000 0.516 166 G N 1.728 110.541 108.800 0.022 0.000 2.225 166 G HA2 -0.264 3.730 3.960 0.058 0.000 0.267 166 G HA3 -0.264 3.730 3.960 0.058 0.000 0.267 166 G C 0.152 175.064 174.900 0.020 0.000 1.024 166 G CA 0.963 46.076 45.100 0.021 0.000 0.784 166 G HN 0.323 nan 8.290 nan 0.000 0.507 167 V N -3.655 116.272 119.914 0.023 0.000 2.864 167 V HA 0.934 5.089 4.120 0.058 0.000 0.314 167 V C 0.038 176.140 176.094 0.015 0.000 1.073 167 V CA -1.327 60.980 62.300 0.013 0.000 0.956 167 V CB 2.093 33.920 31.823 0.007 0.000 1.023 167 V HN 0.476 nan 8.190 nan 0.000 0.435 168 R N 2.899 123.389 120.500 -0.017 0.000 2.494 168 R HA 0.556 4.930 4.340 0.058 0.000 0.284 168 R C -2.784 173.429 176.300 -0.146 0.000 1.525 168 R CA -1.397 54.680 56.100 -0.037 0.000 1.460 168 R CB 0.934 31.226 30.300 -0.014 0.000 1.134 168 R HN 0.711 nan 8.270 nan 0.000 0.592 169 P HA 0.007 nan 4.420 nan 0.000 0.271 169 P C -1.024 175.897 177.300 -0.631 0.000 1.233 169 P CA -0.369 62.422 63.100 -0.516 0.000 0.789 169 P CB 0.558 31.750 31.700 -0.848 0.000 0.951 170 R N 1.737 121.930 120.500 -0.512 0.000 2.298 170 R HA 0.312 4.686 4.340 0.058 0.000 0.310 170 R C -1.002 174.963 176.300 -0.558 0.000 1.068 170 R CA -0.139 55.710 56.100 -0.417 0.000 0.957 170 R CB -0.239 29.869 30.300 -0.319 0.000 1.003 170 R HN 0.340 nan 8.270 nan 0.000 0.454 171 F N 4.905 124.792 119.950 -0.105 0.000 2.469 171 F HA 0.470 5.032 4.527 0.059 0.000 0.332 171 F C -0.266 175.472 175.800 -0.103 0.000 1.103 171 F CA -1.065 56.878 58.000 -0.095 0.000 0.979 171 F CB 1.809 40.771 39.000 -0.062 0.000 1.137 171 F HN 0.352 nan 8.300 nan 0.000 0.463 172 L N 2.530 123.820 121.223 0.111 0.000 2.482 172 L HA 0.393 4.767 4.340 0.058 0.000 0.263 172 L C -0.898 176.000 176.870 0.048 0.000 0.957 172 L CA -0.421 54.436 54.840 0.029 0.000 0.836 172 L CB 2.117 44.133 42.059 -0.073 0.000 1.324 172 L HN 0.623 nan 8.230 nan 0.000 0.406 173 E N 3.236 123.463 120.200 0.044 0.000 2.259 173 E HA 0.576 4.961 4.350 0.058 0.000 0.281 173 E C 0.003 176.632 176.600 0.048 0.000 1.037 173 E CA 0.619 57.042 56.400 0.039 0.000 0.854 173 E CB 0.631 30.351 29.700 0.033 0.000 1.051 173 E HN 0.963 nan 8.360 nan 0.000 0.409 174 G N 2.305 111.131 108.800 0.043 0.000 2.260 174 G HA2 -0.020 3.974 3.960 0.058 0.000 0.250 174 G HA3 -0.020 3.974 3.960 0.058 0.000 0.250 174 G C -0.775 174.153 174.900 0.046 0.000 1.340 174 G CA -0.125 45.004 45.100 0.048 0.000 1.056 174 G HN 0.612 nan 8.290 nan 0.000 0.471 175 S N -2.174 113.558 115.700 0.054 0.000 3.516 175 S HA 0.637 5.141 4.470 0.058 0.000 0.288 175 S C 1.319 175.962 174.600 0.072 0.000 1.051 175 S CA 0.571 58.801 58.200 0.050 0.000 1.109 175 S CB 0.850 64.073 63.200 0.038 0.000 1.338 175 S HN 1.494 nan 8.310 nan 0.000 0.743 176 L N 2.499 123.769 121.223 0.078 0.000 1.989 176 L HA 0.023 4.398 4.340 0.058 0.000 0.211 176 L C 2.261 179.210 176.870 0.132 0.000 1.071 176 L CA 2.197 57.103 54.840 0.111 0.000 0.749 176 L CB -1.202 40.935 42.059 0.129 0.000 0.890 176 L HN 0.615 nan 8.230 nan 0.000 0.431 177 E N 0.036 120.297 120.200 0.102 0.000 2.114 177 E HA -0.248 4.137 4.350 0.058 0.000 0.199 177 E C 2.176 178.851 176.600 0.126 0.000 1.008 177 E CA 1.541 58.001 56.400 0.099 0.000 0.810 177 E CB -0.726 29.014 29.700 0.066 0.000 0.739 177 E HN 0.624 nan 8.360 nan 0.000 0.456 178 A N 0.739 123.639 122.820 0.135 0.000 2.066 178 A HA 0.085 4.439 4.320 0.058 0.000 0.218 178 A C 2.268 180.038 177.584 0.309 0.000 1.157 178 A CA 1.512 53.657 52.037 0.181 0.000 0.670 178 A CB -0.236 18.852 19.000 0.146 0.000 0.804 178 A HN 0.239 nan 8.150 nan 0.000 0.453 179 A N -0.903 122.094 122.820 0.296 0.000 2.072 179 A HA 0.222 4.576 4.320 0.058 0.000 0.216 179 A C 1.844 179.765 177.584 0.561 0.000 1.156 179 A CA 0.904 53.211 52.037 0.450 0.000 0.701 179 A CB -0.363 18.789 19.000 0.253 0.000 0.816 179 A HN 0.349 nan 8.150 nan 0.000 0.458 180 L N 0.336 121.765 121.223 0.343 0.000 2.013 180 L HA -0.114 4.260 4.340 0.058 0.000 0.212 180 L C -0.605 176.320 176.870 0.091 0.000 1.073 180 L CA 2.341 57.324 54.840 0.237 0.000 0.753 180 L CB -1.441 40.703 42.059 0.141 0.000 0.890 180 L HN 0.212 nan 8.230 nan 0.000 0.432 181 P HA -0.147 nan 4.420 nan 0.000 0.223 181 P C 1.272 178.318 177.300 -0.425 0.000 1.144 181 P CA 1.313 64.263 63.100 -0.250 0.000 0.783 181 P CB -0.101 31.371 31.700 -0.380 0.000 0.771 182 F N -1.332 118.603 119.950 -0.026 0.000 2.789 182 F HA 0.249 4.810 4.527 0.058 0.000 0.300 182 F C 1.902 177.416 175.800 -0.478 0.000 1.132 182 F CA 0.075 58.017 58.000 -0.096 0.000 1.404 182 F CB -0.442 38.623 39.000 0.108 0.000 1.114 182 F HN -0.117 nan 8.300 nan 0.000 0.584 183 G N 0.001 108.482 108.800 -0.531 0.000 2.702 183 G HA2 0.446 4.440 3.960 0.058 0.000 0.254 183 G HA3 0.446 4.440 3.960 0.058 0.000 0.254 183 G C -2.286 172.369 174.900 -0.409 0.000 1.380 183 G CA -1.006 43.508 45.100 -0.976 0.000 1.042 183 G HN -0.176 nan 8.290 nan 0.000 0.557 184 P HA 0.320 nan 4.420 nan 0.000 0.272 184 P C -1.216 175.854 177.300 -0.384 0.000 1.240 184 P CA -0.074 62.875 63.100 -0.252 0.000 0.791 184 P CB 0.655 32.318 31.700 -0.062 0.000 0.978 185 F N -0.444 119.537 119.950 0.051 0.000 2.483 185 F HA 0.251 4.812 4.527 0.058 0.000 0.329 185 F C 1.712 177.535 175.800 0.037 0.000 1.064 185 F CA -0.345 57.680 58.000 0.042 0.000 0.986 185 F CB 0.610 39.633 39.000 0.037 0.000 1.218 185 F HN 0.213 nan 8.300 nan 0.000 0.484 186 D N 0.547 121.078 120.400 0.219 0.000 2.213 186 D HA 0.062 4.736 4.640 0.058 0.000 0.205 186 D C -0.074 176.305 176.300 0.132 0.000 0.961 186 D CA 1.175 55.258 54.000 0.138 0.000 0.853 186 D CB 0.668 41.529 40.800 0.102 0.000 0.967 186 D HN 0.233 nan 8.370 nan 0.000 0.496 187 L N 0.814 122.121 121.223 0.139 0.000 2.464 187 L HA 0.371 4.745 4.340 0.058 0.000 0.266 187 L C -1.868 174.995 176.870 -0.012 0.000 0.965 187 L CA -0.869 54.005 54.840 0.058 0.000 0.833 187 L CB 2.377 44.461 42.059 0.042 0.000 1.296 187 L HN -0.212 nan 8.230 nan 0.000 0.405 188 L N 5.743 126.917 121.223 -0.081 0.000 2.322 188 L HA 0.771 5.145 4.340 0.058 0.000 0.281 188 L C -1.589 175.154 176.870 -0.211 0.000 1.014 188 L CA -0.278 54.443 54.840 -0.198 0.000 0.815 188 L CB 1.887 43.788 42.059 -0.263 0.000 1.247 188 L HN 0.434 nan 8.230 nan 0.000 0.421 189 V N 5.256 125.052 119.914 -0.197 0.000 2.487 189 V HA 0.933 5.088 4.120 0.058 0.000 0.298 189 V C -0.611 175.396 176.094 -0.146 0.000 1.028 189 V CA 0.218 62.422 62.300 -0.161 0.000 0.860 189 V CB 1.554 33.314 31.823 -0.106 0.000 0.991 189 V HN 1.096 nan 8.190 nan 0.000 0.427 190 A N 5.053 127.802 122.820 -0.118 0.000 2.569 190 A HA 0.533 4.887 4.320 0.058 0.000 0.282 190 A C -0.717 176.924 177.584 0.095 0.000 1.165 190 A CA -0.528 51.501 52.037 -0.014 0.000 0.747 190 A CB 0.668 19.671 19.000 0.005 0.000 1.215 190 A HN 0.773 nan 8.150 nan 0.000 0.431 191 N N 3.483 122.210 118.700 0.044 0.000 2.767 191 N HA 0.511 5.285 4.740 0.058 0.000 0.238 191 N C -0.115 175.399 175.510 0.008 0.000 1.083 191 N CA -0.036 53.041 53.050 0.044 0.000 0.964 191 N CB -0.206 38.285 38.487 0.007 0.000 1.252 191 N HN 0.633 nan 8.380 nan 0.000 0.512 192 L N 1.669 122.895 121.223 0.004 0.000 2.741 192 L HA 0.588 4.963 4.340 0.058 0.000 0.217 192 L C -0.647 176.198 176.870 -0.042 0.000 1.579 192 L CA -0.757 53.990 54.840 -0.155 0.000 2.792 192 L CB 0.043 41.812 42.059 -0.483 0.000 2.589 192 L HN 0.344 nan 8.230 nan 0.000 0.856 193 Y N -3.416 116.704 120.300 -0.301 0.000 2.624 193 Y HA 0.657 5.242 4.550 0.058 0.000 0.334 193 Y C 0.464 176.264 175.900 -0.166 0.000 1.155 193 Y CA -0.751 57.279 58.100 -0.118 0.000 1.046 193 Y CB 0.939 39.366 38.460 -0.054 0.000 1.316 193 Y HN 0.272 nan 8.280 nan 0.000 0.457 194 A N 0.820 123.745 122.820 0.174 0.000 1.927 194 A HA -0.222 4.132 4.320 0.058 0.000 0.220 194 A C 1.566 179.189 177.584 0.064 0.000 1.185 194 A CA 2.537 54.670 52.037 0.160 0.000 0.639 194 A CB -0.763 18.338 19.000 0.168 0.000 0.820 194 A HN 0.922 nan 8.150 nan 0.000 0.451 195 E N -0.849 119.415 120.200 0.106 0.000 2.106 195 E HA -0.089 4.295 4.350 0.058 0.000 0.192 195 E C 1.872 178.423 176.600 -0.082 0.000 0.984 195 E CA 0.914 57.358 56.400 0.073 0.000 0.806 195 E CB -0.303 29.514 29.700 0.194 0.000 0.750 195 E HN 0.483 nan 8.360 nan 0.000 0.458 196 L N 0.491 121.486 121.223 -0.380 0.000 2.056 196 L HA -0.139 4.235 4.340 0.058 0.000 0.207 196 L C 1.875 178.537 176.870 -0.346 0.000 1.078 196 L CA 1.824 56.358 54.840 -0.510 0.000 0.749 196 L CB -0.520 40.919 42.059 -1.033 0.000 0.901 196 L HN 0.214 nan 8.230 nan 0.000 0.433 197 H N -0.196 118.748 119.070 -0.210 0.000 2.289 197 H HA -0.107 4.483 4.556 0.058 0.000 0.296 197 H C 2.180 177.395 175.328 -0.189 0.000 1.091 197 H CA 1.524 57.514 56.048 -0.097 0.000 1.274 197 H CB -0.813 28.966 29.762 0.028 0.000 1.364 197 H HN 0.467 nan 8.280 nan 0.000 0.490 198 A N 1.090 123.908 122.820 -0.004 0.000 1.908 198 A HA -0.131 4.224 4.320 0.058 0.000 0.218 198 A C 2.711 180.233 177.584 -0.104 0.000 1.181 198 A CA 2.125 54.133 52.037 -0.047 0.000 0.627 198 A CB -0.875 18.118 19.000 -0.012 0.000 0.818 198 A HN 0.470 nan 8.150 nan 0.000 0.445 199 A N -0.618 122.127 122.820 -0.125 0.000 1.930 199 A HA 0.092 4.447 4.320 0.058 0.000 0.217 199 A C 2.024 179.487 177.584 -0.200 0.000 1.175 199 A CA 1.371 53.330 52.037 -0.130 0.000 0.627 199 A CB -0.427 18.510 19.000 -0.105 0.000 0.815 199 A HN 0.464 nan 8.150 nan 0.000 0.443 200 L N -1.029 119.985 121.223 -0.348 0.000 2.509 200 L HA 0.074 4.448 4.340 0.058 0.000 0.222 200 L C 2.805 179.217 176.870 -0.763 0.000 1.123 200 L CA 0.391 54.899 54.840 -0.553 0.000 0.856 200 L CB -0.504 41.119 42.059 -0.727 0.000 0.985 200 L HN 0.406 nan 8.230 nan 0.000 0.456 201 A N 1.807 124.274 122.820 -0.589 0.000 1.906 201 A HA -0.230 4.125 4.320 0.058 0.000 0.222 201 A C -0.101 177.483 177.584 0.001 0.000 1.282 201 A CA 2.423 54.299 52.037 -0.269 0.000 0.675 201 A CB -1.979 16.950 19.000 -0.118 0.000 0.838 201 A HN 0.296 nan 8.150 nan 0.000 0.469 202 P HA -0.114 nan 4.420 nan 0.000 0.218 202 P C 1.324 178.659 177.300 0.058 0.000 1.149 202 P CA 1.008 64.131 63.100 0.038 0.000 0.817 202 P CB -0.081 31.617 31.700 -0.003 0.000 0.785 203 R N -1.293 119.212 120.500 0.007 0.000 2.148 203 R HA -0.025 4.350 4.340 0.058 0.000 0.223 203 R C 2.403 178.826 176.300 0.205 0.000 1.088 203 R CA 1.087 57.224 56.100 0.062 0.000 0.985 203 R CB -1.462 28.845 30.300 0.012 0.000 0.880 203 R HN 0.431 nan 8.270 nan 0.000 0.451 204 Y N 0.768 121.146 120.300 0.130 0.000 2.165 204 Y HA -0.214 4.370 4.550 0.057 0.000 0.286 204 Y C 2.801 178.894 175.900 0.321 0.000 1.155 204 Y CA 0.768 58.978 58.100 0.182 0.000 1.164 204 Y CB -0.162 38.356 38.460 0.097 0.000 0.978 204 Y HN 0.066 nan 8.280 nan 0.000 0.513 205 R N 1.061 121.859 120.500 0.496 0.000 2.081 205 R HA -0.195 4.179 4.340 0.058 0.000 0.235 205 R C 1.754 178.122 176.300 0.114 0.000 1.131 205 R CA 1.952 58.165 56.100 0.188 0.000 0.960 205 R CB -0.185 30.071 30.300 -0.074 0.000 0.856 205 R HN 0.449 nan 8.270 nan 0.000 0.436 206 E N -0.358 119.917 120.200 0.125 0.000 2.204 206 E HA -0.124 4.261 4.350 0.058 0.000 0.194 206 E C 1.733 178.414 176.600 0.136 0.000 0.989 206 E CA 0.872 57.330 56.400 0.095 0.000 0.824 206 E CB 0.010 29.758 29.700 0.079 0.000 0.756 206 E HN 0.431 nan 8.360 nan 0.000 0.477 207 A N 0.766 123.715 122.820 0.214 0.000 2.119 207 A HA 0.021 4.376 4.320 0.058 0.000 0.217 207 A C 1.032 178.794 177.584 0.296 0.000 1.153 207 A CA 0.506 52.716 52.037 0.289 0.000 0.692 207 A CB -0.031 19.170 19.000 0.335 0.000 0.799 207 A HN 0.059 nan 8.150 nan 0.000 0.458 208 L N 0.571 121.926 121.223 0.220 0.000 2.325 208 L HA 0.427 4.802 4.340 0.058 0.000 0.278 208 L C 0.272 177.202 176.870 0.101 0.000 1.023 208 L CA -1.200 53.752 54.840 0.187 0.000 0.811 208 L CB 1.909 44.095 42.059 0.212 0.000 1.249 208 L HN 0.201 nan 8.230 nan 0.000 0.431 209 V N 0.638 120.599 119.914 0.079 0.000 3.237 209 V HA 0.262 4.417 4.120 0.058 0.000 0.305 209 V C -2.298 173.815 176.094 0.033 0.000 1.096 209 V CA -1.618 60.705 62.300 0.038 0.000 1.130 209 V CB -0.384 31.457 31.823 0.029 0.000 1.048 209 V HN 0.573 nan 8.190 nan 0.000 0.484 210 P HA 0.282 nan 4.420 nan 0.000 0.264 210 P C 0.924 178.238 177.300 0.024 0.000 1.193 210 P CA 1.751 64.854 63.100 0.005 0.000 0.763 210 P CB 0.583 32.281 31.700 -0.004 0.000 0.810 211 G N 2.110 110.930 108.800 0.032 0.000 2.184 211 G HA2 -0.191 3.803 3.960 0.058 0.000 0.264 211 G HA3 -0.191 3.803 3.960 0.058 0.000 0.264 211 G C 0.658 175.603 174.900 0.076 0.000 0.975 211 G CA -0.134 44.998 45.100 0.053 0.000 0.642 211 G HN 0.886 nan 8.290 nan 0.000 0.536 212 G N -0.487 108.365 108.800 0.086 0.000 2.544 212 G HA2 0.549 4.543 3.960 0.058 0.000 0.242 212 G HA3 0.549 4.543 3.960 0.058 0.000 0.242 212 G C -0.007 174.973 174.900 0.134 0.000 1.247 212 G CA -0.280 44.886 45.100 0.110 0.000 0.840 212 G HN 0.489 nan 8.290 nan 0.000 0.578 213 R N -0.267 120.291 120.500 0.096 0.000 2.514 213 R HA 0.617 4.991 4.340 0.058 0.000 0.301 213 R C -0.089 176.199 176.300 -0.020 0.000 0.962 213 R CA -0.298 55.827 56.100 0.042 0.000 0.882 213 R CB 2.046 32.328 30.300 -0.030 0.000 1.143 213 R HN 0.662 nan 8.270 nan 0.000 0.452 214 A N 4.056 126.836 122.820 -0.067 0.000 2.258 214 A HA 0.535 4.889 4.320 0.058 0.000 0.316 214 A C -0.821 176.617 177.584 -0.243 0.000 1.279 214 A CA -0.672 51.234 52.037 -0.218 0.000 0.876 214 A CB 0.355 19.127 19.000 -0.379 0.000 1.170 214 A HN 0.610 nan 8.150 nan 0.000 0.520 215 L N 4.003 125.070 121.223 -0.260 0.000 2.276 215 L HA 0.485 4.859 4.340 0.058 0.000 0.286 215 L C -0.926 175.805 176.870 -0.232 0.000 1.024 215 L CA -0.174 54.524 54.840 -0.236 0.000 0.826 215 L CB 0.783 42.732 42.059 -0.182 0.000 1.211 215 L HN 0.560 nan 8.230 nan 0.000 0.422 216 L N 3.128 124.208 121.223 -0.238 0.000 2.356 216 L HA 0.703 5.078 4.340 0.058 0.000 0.277 216 L C 0.014 176.792 176.870 -0.154 0.000 0.996 216 L CA -0.092 54.538 54.840 -0.350 0.000 0.822 216 L CB 2.096 43.736 42.059 -0.699 0.000 1.256 216 L HN 0.543 nan 8.230 nan 0.000 0.413 217 T N 0.474 115.043 114.554 0.025 0.000 2.590 217 T HA 0.639 5.024 4.350 0.058 0.000 0.282 217 T C 0.652 175.509 174.700 0.261 0.000 0.989 217 T CA 0.371 62.549 62.100 0.129 0.000 1.091 217 T CB 1.481 70.379 68.868 0.050 0.000 1.460 217 T HN 0.891 nan 8.240 nan 0.000 0.499 218 G N 0.756 109.654 108.800 0.164 0.000 2.148 218 G HA2 -0.181 3.813 3.960 0.058 0.000 0.254 218 G HA3 -0.181 3.813 3.960 0.058 0.000 0.254 218 G C 0.083 175.266 174.900 0.472 0.000 0.981 218 G CA 0.436 45.640 45.100 0.173 0.000 0.670 218 G HN 0.758 nan 8.290 nan 0.000 0.528 219 I N 1.472 122.328 120.570 0.477 0.000 2.301 219 I HA 0.328 4.532 4.170 0.058 0.000 0.292 219 I C 1.045 177.370 176.117 0.348 0.000 1.046 219 I CA -0.770 60.762 61.300 0.386 0.000 1.282 219 I CB 0.938 39.107 38.000 0.282 0.000 1.409 219 I HN -0.019 nan 8.210 nan 0.000 0.484 220 L N 7.118 128.433 121.223 0.154 0.000 2.499 220 L HA 0.028 4.403 4.340 0.058 0.000 0.273 220 L C 1.864 178.710 176.870 -0.039 0.000 1.195 220 L CA 0.158 54.918 54.840 -0.134 0.000 0.882 220 L CB 0.365 42.289 42.059 -0.226 0.000 1.133 220 L HN 0.689 nan 8.230 nan 0.000 0.483 221 K N 2.221 122.574 120.400 -0.077 0.000 2.097 221 K HA -0.277 4.078 4.320 0.058 0.000 0.214 221 K C 0.981 177.572 176.600 -0.014 0.000 1.052 221 K CA 2.412 58.682 56.287 -0.027 0.000 0.932 221 K CB 0.056 32.523 32.500 -0.055 0.000 0.716 221 K HN 0.691 nan 8.250 nan 0.000 0.455 222 D N -0.341 120.036 120.400 -0.038 0.000 2.347 222 D HA -0.056 4.619 4.640 0.058 0.000 0.215 222 D C 1.564 177.866 176.300 0.002 0.000 0.976 222 D CA 0.726 54.714 54.000 -0.020 0.000 0.884 222 D CB 0.084 40.863 40.800 -0.034 0.000 0.915 222 D HN 0.203 nan 8.370 nan 0.000 0.526 223 R N 0.168 120.677 120.500 0.014 0.000 2.334 223 R HA 0.251 4.626 4.340 0.058 0.000 0.216 223 R C 1.879 178.220 176.300 0.068 0.000 0.905 223 R CA 0.237 56.364 56.100 0.044 0.000 1.064 223 R CB 0.045 30.382 30.300 0.062 0.000 1.046 223 R HN -0.004 nan 8.270 nan 0.000 0.508 224 A N 1.629 124.489 122.820 0.066 0.000 1.940 224 A HA -0.063 4.291 4.320 0.058 0.000 0.219 224 A C -0.589 177.042 177.584 0.077 0.000 1.176 224 A CA 1.128 53.215 52.037 0.083 0.000 0.631 224 A CB -1.151 17.893 19.000 0.073 0.000 0.814 224 A HN 0.157 nan 8.150 nan 0.000 0.446 225 P HA -0.156 nan 4.420 nan 0.000 0.217 225 P C 1.355 178.684 177.300 0.049 0.000 1.148 225 P CA 0.878 64.009 63.100 0.051 0.000 0.828 225 P CB -0.174 31.548 31.700 0.037 0.000 0.783 226 L N -1.568 119.685 121.223 0.050 0.000 2.083 226 L HA -0.143 4.231 4.340 0.058 0.000 0.209 226 L C 2.282 179.177 176.870 0.041 0.000 1.083 226 L CA 1.318 56.184 54.840 0.043 0.000 0.752 226 L CB -1.053 41.036 42.059 0.050 0.000 0.899 226 L HN -0.100 nan 8.230 nan 0.000 0.433 227 V N -0.497 119.455 119.914 0.065 0.000 2.407 227 V HA -0.161 3.994 4.120 0.058 0.000 0.245 227 V C 2.582 178.686 176.094 0.016 0.000 1.041 227 V CA 1.328 63.659 62.300 0.052 0.000 1.040 227 V CB -0.606 31.282 31.823 0.109 0.000 0.671 227 V HN 0.378 nan 8.190 nan 0.000 0.455 228 R N 0.530 121.081 120.500 0.085 0.000 2.080 228 R HA -0.232 4.143 4.340 0.058 0.000 0.236 228 R C 2.302 178.627 176.300 0.042 0.000 1.137 228 R CA 2.080 58.246 56.100 0.111 0.000 0.943 228 R CB -0.516 29.858 30.300 0.125 0.000 0.846 228 R HN 0.613 nan 8.270 nan 0.000 0.431 229 E N 0.735 120.954 120.200 0.032 0.000 2.070 229 E HA -0.214 4.171 4.350 0.058 0.000 0.197 229 E C 2.053 178.651 176.600 -0.003 0.000 1.004 229 E CA 1.540 57.951 56.400 0.019 0.000 0.805 229 E CB -0.194 29.517 29.700 0.018 0.000 0.744 229 E HN 0.411 nan 8.360 nan 0.000 0.451 230 A N 0.721 123.527 122.820 -0.024 0.000 1.929 230 A HA -0.100 4.254 4.320 0.058 0.000 0.216 230 A C 2.093 179.636 177.584 -0.068 0.000 1.176 230 A CA 1.030 53.042 52.037 -0.043 0.000 0.628 230 A CB -0.138 18.832 19.000 -0.051 0.000 0.816 230 A HN 0.096 nan 8.150 nan 0.000 0.444 231 M N -0.429 119.065 119.600 -0.175 0.000 2.349 231 M HA 0.043 4.558 4.480 0.058 0.000 0.266 231 M C 2.389 178.659 176.300 -0.050 0.000 1.076 231 M CA 1.165 56.281 55.300 -0.306 0.000 1.126 231 M CB -1.375 30.542 32.600 -1.137 0.000 1.392 231 M HN 0.483 nan 8.290 nan 0.000 0.440 232 A N 0.404 123.215 122.820 -0.015 0.000 1.855 232 A HA 0.012 4.366 4.320 0.058 0.000 0.215 232 A C 2.388 180.003 177.584 0.052 0.000 1.191 232 A CA 1.908 53.979 52.037 0.057 0.000 0.613 232 A CB -1.459 17.575 19.000 0.057 0.000 0.829 232 A HN 0.475 nan 8.150 nan 0.000 0.442 233 G N -0.775 108.044 108.800 0.031 0.000 2.448 233 G HA2 0.074 4.068 3.960 0.058 0.000 0.219 233 G HA3 0.074 4.068 3.960 0.058 0.000 0.219 233 G C 1.404 176.322 174.900 0.029 0.000 1.127 233 G CA 1.161 46.274 45.100 0.023 0.000 0.766 233 G HN 0.862 nan 8.290 nan 0.000 0.552 234 A N -0.425 122.435 122.820 0.067 0.000 2.238 234 A HA 0.480 4.834 4.320 0.058 0.000 0.208 234 A C 1.937 179.518 177.584 -0.006 0.000 1.177 234 A CA 1.218 53.306 52.037 0.085 0.000 0.804 234 A CB -0.377 18.760 19.000 0.229 0.000 0.823 234 A HN 1.546 nan 8.150 nan 0.000 0.482 235 G N -1.832 106.974 108.800 0.010 0.000 2.132 235 G HA2 -0.240 3.755 3.960 0.058 0.000 0.234 235 G HA3 -0.240 3.755 3.960 0.058 0.000 0.234 235 G C -0.042 174.792 174.900 -0.109 0.000 0.989 235 G CA 0.014 45.075 45.100 -0.064 0.000 0.676 235 G HN 0.297 nan 8.290 nan 0.000 0.522 236 F N 0.347 120.295 119.950 -0.003 0.000 2.410 236 F HA 0.547 5.109 4.527 0.058 0.000 0.334 236 F C 1.229 177.097 175.800 0.113 0.000 1.134 236 F CA -0.265 57.762 58.000 0.045 0.000 1.227 236 F CB 0.735 39.727 39.000 -0.013 0.000 1.194 236 F HN 0.093 nan 8.300 nan 0.000 0.571 237 R N 3.365 124.073 120.500 0.346 0.000 2.265 237 R HA 0.374 4.749 4.340 0.058 0.000 0.319 237 R C -2.771 173.726 176.300 0.329 0.000 1.006 237 R CA -1.822 54.437 56.100 0.266 0.000 0.880 237 R CB 0.889 31.283 30.300 0.156 0.000 1.077 237 R HN 0.223 nan 8.270 nan 0.000 0.454 238 P HA -0.026 nan 4.420 nan 0.000 0.263 238 P C -0.152 177.116 177.300 -0.053 0.000 1.195 238 P CA 0.313 63.397 63.100 -0.026 0.000 0.762 238 P CB 0.677 32.382 31.700 0.008 0.000 0.799 239 L N 2.961 124.097 121.223 -0.144 0.000 2.388 239 L HA 0.240 4.615 4.340 0.058 0.000 0.209 239 L C 0.917 177.768 176.870 -0.031 0.000 1.061 239 L CA 0.648 55.464 54.840 -0.040 0.000 0.834 239 L CB -0.077 41.987 42.059 0.009 0.000 1.029 239 L HN 0.461 nan 8.230 nan 0.000 0.473 240 E N -0.857 119.281 120.200 -0.104 0.000 2.398 240 E HA 0.326 4.711 4.350 0.058 0.000 0.280 240 E C -1.537 174.994 176.600 -0.115 0.000 1.122 240 E CA -0.815 55.548 56.400 -0.061 0.000 0.873 240 E CB 1.153 30.865 29.700 0.020 0.000 1.294 240 E HN -0.036 nan 8.360 nan 0.000 0.435 241 E N 0.095 120.256 120.200 -0.065 0.000 2.256 241 E HA 0.725 5.109 4.350 0.058 0.000 0.267 241 E C -1.291 175.302 176.600 -0.012 0.000 0.892 241 E CA -1.368 55.000 56.400 -0.054 0.000 0.775 241 E CB 2.265 31.942 29.700 -0.037 0.000 1.207 241 E HN 0.592 nan 8.360 nan 0.000 0.420 242 A N 1.265 124.087 122.820 0.003 0.000 2.422 242 A HA 0.804 5.159 4.320 0.058 0.000 0.302 242 A C -1.286 176.328 177.584 0.050 0.000 1.041 242 A CA -0.513 51.540 52.037 0.027 0.000 0.708 242 A CB 1.728 20.746 19.000 0.031 0.000 1.257 242 A HN 0.607 nan 8.150 nan 0.000 0.414 243 A N 1.135 123.990 122.820 0.059 0.000 2.401 243 A HA 0.906 5.260 4.320 0.058 0.000 0.310 243 A C -0.862 176.780 177.584 0.096 0.000 1.075 243 A CA -0.488 51.600 52.037 0.085 0.000 0.746 243 A CB 1.710 20.750 19.000 0.066 0.000 1.277 243 A HN 0.920 nan 8.150 nan 0.000 0.425 244 E N 0.321 120.608 120.200 0.144 0.000 2.343 244 E HA 0.514 4.898 4.350 0.058 0.000 0.288 244 E C 0.357 177.091 176.600 0.222 0.000 0.907 244 E CA 0.784 57.274 56.400 0.150 0.000 0.792 244 E CB 1.121 30.900 29.700 0.131 0.000 1.275 244 E HN 2.150 nan 8.360 nan 0.000 0.402 245 G N 4.527 113.421 108.800 0.156 0.000 2.583 245 G HA2 -0.383 3.612 3.960 0.058 0.000 0.292 245 G HA3 -0.383 3.612 3.960 0.058 0.000 0.292 245 G C 0.647 175.575 174.900 0.048 0.000 1.203 245 G CA 0.560 45.743 45.100 0.138 0.000 0.987 245 G HN 0.729 nan 8.290 nan 0.000 0.554 246 E N -0.239 119.900 120.200 -0.101 0.000 2.476 246 E HA 0.252 4.636 4.350 0.058 0.000 0.191 246 E C 0.078 176.431 176.600 -0.412 0.000 1.064 246 E CA -0.281 55.932 56.400 -0.312 0.000 0.866 246 E CB 0.076 29.499 29.700 -0.461 0.000 0.952 246 E HN 0.509 nan 8.360 nan 0.000 0.492 247 W N 1.104 122.430 121.300 0.043 0.000 2.639 247 W HA 0.469 5.163 4.660 0.057 0.000 0.347 247 W C -0.233 176.311 176.519 0.042 0.000 1.067 247 W CA -1.026 56.349 57.345 0.049 0.000 1.218 247 W CB 1.592 31.088 29.460 0.059 0.000 1.393 247 W HN -0.129 nan 8.180 nan 0.000 0.557 248 V N 0.884 120.987 119.914 0.315 0.000 3.001 248 V HA 0.778 4.932 4.120 0.058 0.000 0.314 248 V C -1.510 174.679 176.094 0.158 0.000 1.099 248 V CA -1.480 60.930 62.300 0.184 0.000 0.989 248 V CB 1.709 33.600 31.823 0.113 0.000 1.040 248 V HN 0.613 nan 8.190 nan 0.000 0.434 249 L N 2.777 124.050 121.223 0.083 0.000 2.346 249 L HA 0.756 5.130 4.340 0.058 0.000 0.276 249 L C -1.361 175.492 176.870 -0.029 0.000 1.006 249 L CA -0.604 54.253 54.840 0.027 0.000 0.817 249 L CB 1.601 43.667 42.059 0.012 0.000 1.272 249 L HN 0.774 nan 8.230 nan 0.000 0.421 250 L N 5.146 126.322 121.223 -0.077 0.000 2.362 250 L HA 0.796 5.170 4.340 0.058 0.000 0.275 250 L C -0.424 176.241 176.870 -0.341 0.000 0.998 250 L CA -0.622 54.103 54.840 -0.191 0.000 0.820 250 L CB 1.885 43.907 42.059 -0.061 0.000 1.270 250 L HN 0.713 nan 8.230 nan 0.000 0.415 251 A N 3.187 125.692 122.820 -0.525 0.000 2.318 251 A HA 0.824 5.179 4.320 0.058 0.000 0.324 251 A C -1.572 175.594 177.584 -0.696 0.000 1.170 251 A CA -0.292 51.446 52.037 -0.498 0.000 0.810 251 A CB 0.687 19.451 19.000 -0.393 0.000 1.198 251 A HN 0.602 nan 8.150 nan 0.000 0.484 252 Y N 0.294 120.484 120.300 -0.184 0.000 2.512 252 Y HA 0.599 5.183 4.550 0.057 0.000 0.348 252 Y C 0.736 176.673 175.900 0.061 0.000 0.990 252 Y CA -0.503 57.557 58.100 -0.067 0.000 1.033 252 Y CB 2.729 41.049 38.460 -0.233 0.000 1.259 252 Y HN 0.830 nan 8.280 nan 0.000 0.461 253 G N 1.975 110.992 108.800 0.361 0.000 2.417 253 G HA2 0.558 4.553 3.960 0.058 0.000 0.320 253 G HA3 0.558 4.553 3.960 0.058 0.000 0.320 253 G C -0.937 174.169 174.900 0.343 0.000 1.204 253 G CA -0.730 44.543 45.100 0.288 0.000 0.923 253 G HN 0.587 nan 8.290 nan 0.000 0.466 254 R N 0.000 120.645 120.500 0.241 0.000 2.786 254 R HA 0.000 4.375 4.340 0.058 0.000 0.208 254 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 254 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535