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 3gr4_1_C DATA FIRST_RESID 14 DATA SEQUENCE QTQQLHAAMA DTFLEHMCRL DIDSPPITAR NTGIICTIGP ASRSVETLKE DATA SEQUENCE MIKSGMNVAR LNFSHGTHEY HAETIKNVRT ATESFASDPI LYRPVAVALD DATA SEQUENCE TKGPEIRTGL IKGSGTAEVE LKKGATLKIT LDNAYMEKCD ENILWLDYKN DATA SEQUENCE ICKVVEVGSK IYVDDGLISL QVKQKGADFL VTEVENGGSL GSKKGVNLPG DATA SEQUENCE AAVDLPAVSE KDIQDLKFGV EQDVDMVFAS FIRKASDVHE VRKVLGEKGK DATA SEQUENCE NIKIISKIEN HEGVRRFDEI LEASDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNRAGKP VICATQMLES MIKKPRPTRA EGSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGDYPLE AVRMQHLIAR EAEAAIYHLQ LFEELRRLAP ITSDPTEATA DATA SEQUENCE VGAVEASFKC CSGAIIVLTK SGRSAHQVAR YRPRAPIIAV TRNPQTARQA DATA SEQUENCE HLYRGIFPVL CKDPVQEAWA EDVDLRVNFA MNVGKARGFF KKGDVVIVLT DATA SEQUENCE GWRPXXXFTN TMRVVPVP 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.009 176.000 0.015 0.000 1.003 14 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 14 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 15 T N -4.560 110.011 114.554 0.027 0.000 2.907 15 T HA 0.626 4.973 4.350 -0.004 0.000 0.290 15 T C 0.943 175.667 174.700 0.041 0.000 1.066 15 T CA 1.313 63.430 62.100 0.028 0.000 1.012 15 T CB 1.191 70.073 68.868 0.023 0.000 1.184 15 T HN 2.139 nan 8.240 nan 0.000 0.522 16 Q N 0.022 119.845 119.800 0.039 0.000 2.468 16 Q HA -0.241 4.097 4.340 -0.004 0.000 0.256 16 Q C 0.808 176.858 176.000 0.083 0.000 0.984 16 Q CA 1.986 57.821 55.803 0.053 0.000 1.110 16 Q CB -2.911 25.855 28.738 0.046 0.000 1.527 16 Q HN 1.166 nan 8.270 nan 0.000 0.535 17 Q N -2.803 117.040 119.800 0.072 0.000 2.457 17 Q HA -0.250 4.087 4.340 -0.004 0.000 0.283 17 Q C 1.042 177.115 176.000 0.123 0.000 1.234 17 Q CA 1.333 57.186 55.803 0.082 0.000 0.877 17 Q CB -2.435 26.349 28.738 0.078 0.000 1.250 17 Q HN 0.900 nan 8.270 nan 0.000 0.481 18 L N -1.308 119.986 121.223 0.118 0.000 2.291 18 L HA -0.156 4.182 4.340 -0.004 0.000 0.214 18 L C 2.245 179.210 176.870 0.158 0.000 1.120 18 L CA 1.324 56.241 54.840 0.129 0.000 0.799 18 L CB -0.325 41.793 42.059 0.098 0.000 0.925 18 L HN 0.344 nan 8.230 nan 0.000 0.446 19 H N 0.347 119.445 119.070 0.046 0.000 2.326 19 H HA -0.107 4.446 4.556 -0.004 0.000 0.301 19 H C 2.151 177.507 175.328 0.047 0.000 1.081 19 H CA 1.501 57.569 56.048 0.033 0.000 1.334 19 H CB 0.109 29.873 29.762 0.004 0.000 1.385 19 H HN 0.244 nan 8.280 nan 0.000 0.504 20 A N 0.583 123.400 122.820 -0.006 0.000 1.972 20 A HA -0.007 4.310 4.320 -0.004 0.000 0.219 20 A C 2.557 180.301 177.584 0.267 0.000 1.169 20 A CA 1.438 53.438 52.037 -0.061 0.000 0.635 20 A CB -1.131 17.693 19.000 -0.293 0.000 0.810 20 A HN 0.587 nan 8.150 nan 0.000 0.446 21 A N -1.117 121.863 122.820 0.266 0.000 1.972 21 A HA 0.108 4.426 4.320 -0.004 0.000 0.219 21 A C 2.383 180.103 177.584 0.227 0.000 1.169 21 A CA 2.569 54.793 52.037 0.311 0.000 0.635 21 A CB -0.683 18.450 19.000 0.222 0.000 0.810 21 A HN 1.115 nan 8.150 nan 0.000 0.446 22 M N -1.054 118.624 119.600 0.131 0.000 2.595 22 M HA 0.653 5.130 4.480 -0.004 0.000 0.248 22 M C 1.279 177.625 176.300 0.078 0.000 1.119 22 M CA 0.871 56.219 55.300 0.080 0.000 1.079 22 M CB -2.088 30.541 32.600 0.048 0.000 1.472 22 M HN 0.856 nan 8.290 nan 0.000 0.501 23 A N 1.407 124.281 122.820 0.090 0.000 2.531 23 A HA 0.420 4.737 4.320 -0.004 0.000 0.236 23 A C 0.982 178.670 177.584 0.174 0.000 1.062 23 A CA 0.427 52.496 52.037 0.053 0.000 0.760 23 A CB -0.886 18.086 19.000 -0.048 0.000 0.995 23 A HN 1.014 nan 8.150 nan 0.000 0.501 24 D N 0.568 121.029 120.400 0.101 0.000 2.349 24 D HA 0.346 4.984 4.640 -0.004 0.000 0.215 24 D C 0.807 177.204 176.300 0.161 0.000 1.016 24 D CA 1.240 55.318 54.000 0.129 0.000 0.870 24 D CB -0.202 40.637 40.800 0.065 0.000 0.917 24 D HN 0.992 nan 8.370 nan 0.000 0.524 25 T N -5.529 109.088 114.554 0.104 0.000 2.906 25 T HA 0.454 4.802 4.350 -0.004 0.000 0.295 25 T C 0.483 175.121 174.700 -0.105 0.000 1.061 25 T CA -0.644 61.506 62.100 0.084 0.000 1.000 25 T CB 1.602 70.492 68.868 0.036 0.000 1.103 25 T HN 0.058 nan 8.240 nan 0.000 0.486 26 F N 1.175 121.004 119.950 -0.202 0.000 2.171 26 F HA 0.002 4.526 4.527 -0.005 0.000 0.300 26 F C 1.871 177.543 175.800 -0.213 0.000 1.090 26 F CA 1.188 58.949 58.000 -0.398 0.000 1.293 26 F CB -0.146 38.762 39.000 -0.154 0.000 1.013 26 F HN 0.532 nan 8.300 nan 0.000 0.486 27 L N 0.963 122.122 121.223 -0.107 0.000 2.012 27 L HA -0.218 4.120 4.340 -0.004 0.000 0.210 27 L C 2.129 178.861 176.870 -0.230 0.000 1.073 27 L CA 2.005 56.752 54.840 -0.155 0.000 0.748 27 L CB -1.114 40.926 42.059 -0.031 0.000 0.891 27 L HN 0.223 nan 8.230 nan 0.000 0.431 28 E N -1.718 118.370 120.200 -0.186 0.000 2.110 28 E HA -0.296 4.052 4.350 -0.004 0.000 0.193 28 E C 2.061 178.504 176.600 -0.262 0.000 0.988 28 E CA 1.193 57.484 56.400 -0.181 0.000 0.804 28 E CB -0.218 29.410 29.700 -0.120 0.000 0.745 28 E HN 0.693 nan 8.360 nan 0.000 0.458 29 H N 0.548 119.322 119.070 -0.493 0.000 2.319 29 H HA -0.096 4.458 4.556 -0.004 0.000 0.299 29 H C 2.008 177.037 175.328 -0.499 0.000 1.092 29 H CA 1.944 57.653 56.048 -0.565 0.000 1.302 29 H CB -0.010 29.159 29.762 -0.988 0.000 1.373 29 H HN 0.043 nan 8.280 nan 0.000 0.497 30 M N -0.668 118.523 119.600 -0.681 0.000 2.080 30 M HA -0.220 4.258 4.480 -0.004 0.000 0.260 30 M C 2.534 178.625 176.300 -0.348 0.000 1.068 30 M CA 1.631 56.606 55.300 -0.541 0.000 1.109 30 M CB -0.392 31.937 32.600 -0.452 0.000 1.342 30 M HN 0.420 nan 8.290 nan 0.000 0.405 31 C N -0.049 119.087 119.300 -0.272 0.000 2.410 31 C HA -0.129 4.329 4.460 -0.004 0.000 0.281 31 C C 2.485 177.383 174.990 -0.153 0.000 1.318 31 C CA 0.917 59.830 59.018 -0.175 0.000 1.776 31 C CB -1.317 26.344 27.740 -0.132 0.000 1.942 31 C HN 0.456 nan 8.230 nan 0.000 0.508 32 R N -0.235 120.139 120.500 -0.209 0.000 2.334 32 R HA 0.236 4.573 4.340 -0.004 0.000 0.216 32 R C 0.165 176.386 176.300 -0.132 0.000 0.905 32 R CA -0.155 55.866 56.100 -0.131 0.000 1.064 32 R CB -0.027 30.151 30.300 -0.202 0.000 1.046 32 R HN 0.477 nan 8.270 nan 0.000 0.508 33 L N 1.985 123.073 121.223 -0.226 0.000 2.540 33 L HA -0.024 4.313 4.340 -0.004 0.000 0.276 33 L C -0.083 176.733 176.870 -0.091 0.000 1.212 33 L CA 0.435 55.165 54.840 -0.184 0.000 0.893 33 L CB 0.126 42.055 42.059 -0.216 0.000 1.138 33 L HN -0.034 nan 8.230 nan 0.000 0.491 34 D N 3.278 123.645 120.400 -0.055 0.000 2.505 34 D HA 0.208 4.846 4.640 -0.004 0.000 0.250 34 D C 0.758 177.044 176.300 -0.024 0.000 1.164 34 D CA -0.572 53.411 54.000 -0.028 0.000 0.870 34 D CB 1.393 42.190 40.800 -0.006 0.000 1.160 34 D HN 0.452 nan 8.370 nan 0.000 0.549 35 I N -0.025 120.530 120.570 -0.025 0.000 2.756 35 I HA -0.008 4.159 4.170 -0.004 0.000 0.262 35 I C 0.205 176.313 176.117 -0.014 0.000 1.225 35 I CA 0.894 62.183 61.300 -0.020 0.000 1.472 35 I CB 0.203 38.190 38.000 -0.021 0.000 1.094 35 I HN 0.040 nan 8.210 nan 0.000 0.454 36 D N 1.102 121.494 120.400 -0.014 0.000 2.340 36 D HA 0.089 4.726 4.640 -0.004 0.000 0.217 36 D C 0.520 176.815 176.300 -0.007 0.000 1.081 36 D CA 0.341 54.335 54.000 -0.011 0.000 0.842 36 D CB 0.540 41.331 40.800 -0.014 0.000 0.934 36 D HN 0.224 nan 8.370 nan 0.000 0.511 37 S N 2.303 118.001 115.700 -0.003 0.000 2.466 37 S HA 0.331 4.799 4.470 -0.004 0.000 0.313 37 S C -2.576 172.029 174.600 0.007 0.000 1.078 37 S CA -1.509 56.694 58.200 0.005 0.000 1.115 37 S CB 0.622 63.831 63.200 0.015 0.000 1.006 37 S HN -0.142 nan 8.310 nan 0.000 0.487 38 P HA 0.322 nan 4.420 nan 0.000 0.275 38 P C -2.622 174.684 177.300 0.009 0.000 1.228 38 P CA -1.556 61.548 63.100 0.006 0.000 0.786 38 P CB -0.057 31.647 31.700 0.006 0.000 0.927 39 P HA 0.167 nan 4.420 nan 0.000 0.274 39 P C 0.289 177.588 177.300 -0.002 0.000 1.256 39 P CA -0.357 62.744 63.100 0.001 0.000 0.795 39 P CB 0.577 32.267 31.700 -0.016 0.000 1.038 40 I N -2.209 118.355 120.570 -0.010 0.000 3.194 40 I HA 0.066 4.234 4.170 -0.004 0.000 0.283 40 I C 1.033 177.140 176.117 -0.017 0.000 1.199 40 I CA -0.225 61.065 61.300 -0.016 0.000 1.328 40 I CB -0.568 37.404 38.000 -0.047 0.000 1.404 40 I HN 0.184 nan 8.210 nan 0.000 0.618 41 T N 2.457 117.021 114.554 0.017 0.000 2.904 41 T HA 0.054 4.402 4.350 -0.004 0.000 0.267 41 T C 1.064 175.789 174.700 0.041 0.000 1.059 41 T CA 1.010 63.156 62.100 0.075 0.000 1.137 41 T CB -0.295 68.669 68.868 0.160 0.000 0.879 41 T HN 0.763 nan 8.240 nan 0.000 0.467 42 A N 2.157 124.869 122.820 -0.181 0.000 2.511 42 A HA 0.408 4.726 4.320 -0.004 0.000 0.242 42 A C 0.566 178.033 177.584 -0.194 0.000 1.069 42 A CA -0.124 51.633 52.037 -0.466 0.000 0.763 42 A CB 0.153 18.560 19.000 -0.989 0.000 1.001 42 A HN 0.237 nan 8.150 nan 0.000 0.498 43 R N 2.454 122.909 120.500 -0.075 0.000 2.409 43 R HA 0.233 4.571 4.340 -0.004 0.000 0.313 43 R C -0.725 175.606 176.300 0.051 0.000 0.953 43 R CA -0.601 55.489 56.100 -0.016 0.000 0.849 43 R CB 0.864 31.172 30.300 0.013 0.000 1.171 43 R HN 0.853 nan 8.270 nan 0.000 0.458 44 N N 1.017 119.736 118.700 0.031 0.000 2.395 44 N HA 0.007 4.744 4.740 -0.004 0.000 0.175 44 N C -0.338 175.234 175.510 0.103 0.000 1.029 44 N CA 0.688 53.779 53.050 0.069 0.000 0.897 44 N CB 0.482 38.999 38.487 0.049 0.000 0.991 44 N HN 0.442 nan 8.380 nan 0.000 0.441 45 T N 0.643 115.246 114.554 0.082 0.000 2.749 45 T HA 0.432 4.779 4.350 -0.004 0.000 0.295 45 T C 0.716 175.469 174.700 0.088 0.000 0.936 45 T CA -0.665 61.479 62.100 0.074 0.000 1.060 45 T CB 1.294 70.190 68.868 0.047 0.000 0.904 45 T HN 0.105 nan 8.240 nan 0.000 0.500 46 G N 2.607 111.460 108.800 0.088 0.000 2.441 46 G HA2 0.473 4.431 3.960 -0.004 0.000 0.243 46 G HA3 0.473 4.431 3.960 -0.004 0.000 0.243 46 G C -0.378 174.546 174.900 0.041 0.000 1.281 46 G CA -0.494 44.653 45.100 0.078 0.000 0.854 46 G HN 0.760 nan 8.290 nan 0.000 0.560 47 I N 1.857 122.437 120.570 0.018 0.000 2.362 47 I HA 0.301 4.469 4.170 -0.004 0.000 0.289 47 I C -0.204 175.914 176.117 0.003 0.000 0.994 47 I CA -0.418 60.893 61.300 0.018 0.000 1.158 47 I CB 1.648 39.667 38.000 0.032 0.000 1.315 47 I HN 0.213 nan 8.210 nan 0.000 0.451 48 I N 5.852 126.441 120.570 0.031 0.000 2.354 48 I HA 0.351 4.519 4.170 -0.004 0.000 0.292 48 I C -0.677 175.480 176.117 0.067 0.000 0.989 48 I CA -0.374 60.964 61.300 0.064 0.000 1.188 48 I CB 1.443 39.515 38.000 0.120 0.000 1.342 48 I HN 0.513 nan 8.210 nan 0.000 0.457 49 C N 4.026 123.364 119.300 0.063 0.000 2.369 49 C HA 0.408 4.865 4.460 -0.004 0.000 0.322 49 C C 0.574 175.612 174.990 0.081 0.000 1.258 49 C CA -0.605 58.450 59.018 0.062 0.000 1.487 49 C CB 1.158 28.923 27.740 0.042 0.000 2.165 49 C HN 0.680 nan 8.230 nan 0.000 0.483 50 T N 5.061 119.670 114.554 0.091 0.000 2.851 50 T HA 0.306 4.653 4.350 -0.004 0.000 0.298 50 T C 0.213 174.970 174.700 0.095 0.000 0.977 50 T CA 0.021 62.184 62.100 0.106 0.000 1.126 50 T CB 0.098 69.034 68.868 0.114 0.000 0.916 50 T HN 0.357 nan 8.240 nan 0.000 0.529 51 I N 3.067 123.701 120.570 0.107 0.000 2.359 51 I HA 0.656 4.823 4.170 -0.004 0.000 0.294 51 I C 0.872 177.065 176.117 0.126 0.000 0.987 51 I CA -0.236 61.124 61.300 0.099 0.000 1.225 51 I CB 0.839 38.894 38.000 0.091 0.000 1.366 51 I HN 0.819 nan 8.210 nan 0.000 0.466 52 G N 6.695 115.558 108.800 0.106 0.000 2.815 52 G HA2 0.481 4.439 3.960 -0.004 0.000 0.305 52 G HA3 0.481 4.439 3.960 -0.004 0.000 0.305 52 G C -2.473 172.487 174.900 0.100 0.000 1.277 52 G CA -0.323 44.851 45.100 0.123 0.000 0.795 52 G HN 0.287 nan 8.290 nan 0.000 0.528 53 P HA -0.060 nan 4.420 nan 0.000 0.219 53 P C 1.668 178.989 177.300 0.035 0.000 1.146 53 P CA 1.910 65.050 63.100 0.067 0.000 0.808 53 P CB 0.057 31.784 31.700 0.044 0.000 0.779 54 A N 0.149 122.985 122.820 0.027 0.000 2.119 54 A HA -0.001 4.317 4.320 -0.004 0.000 0.217 54 A C 1.770 179.364 177.584 0.017 0.000 1.153 54 A CA 1.596 53.640 52.037 0.011 0.000 0.692 54 A CB -0.700 18.304 19.000 0.006 0.000 0.799 54 A HN 0.393 nan 8.150 nan 0.000 0.458 55 S N -2.666 113.052 115.700 0.030 0.000 3.067 55 S HA 0.267 4.735 4.470 -0.004 0.000 0.253 55 S C 0.891 175.508 174.600 0.029 0.000 0.942 55 S CA 0.025 58.244 58.200 0.031 0.000 1.197 55 S CB -0.178 63.045 63.200 0.039 0.000 1.143 55 S HN 0.500 nan 8.310 nan 0.000 0.638 56 R N 2.318 122.831 120.500 0.022 0.000 2.206 56 R HA 0.213 4.551 4.340 -0.004 0.000 0.198 56 R C 0.752 177.045 176.300 -0.012 0.000 0.986 56 R CA 0.882 56.983 56.100 0.003 0.000 1.029 56 R CB 0.122 30.415 30.300 -0.011 0.000 0.966 56 R HN 0.505 nan 8.270 nan 0.000 0.487 57 S N -0.386 115.312 115.700 -0.004 0.000 2.568 57 S HA 0.009 4.477 4.470 -0.004 0.000 0.282 57 S C 1.477 176.077 174.600 0.001 0.000 1.338 57 S CA -0.589 57.607 58.200 -0.007 0.000 1.045 57 S CB 1.646 64.844 63.200 -0.003 0.000 0.873 57 S HN -0.011 nan 8.310 nan 0.000 0.516 58 V N 2.576 122.489 119.914 -0.003 0.000 2.324 58 V HA -0.214 3.903 4.120 -0.004 0.000 0.250 58 V C 2.759 178.860 176.094 0.011 0.000 1.060 58 V CA 2.451 64.753 62.300 0.004 0.000 1.042 58 V CB -1.304 30.515 31.823 -0.006 0.000 0.650 58 V HN 1.082 nan 8.190 nan 0.000 0.450 59 E N -0.033 120.169 120.200 0.004 0.000 2.049 59 E HA -0.270 4.078 4.350 -0.004 0.000 0.198 59 E C 2.178 178.793 176.600 0.025 0.000 1.007 59 E CA 2.186 58.592 56.400 0.009 0.000 0.809 59 E CB -0.183 29.519 29.700 0.003 0.000 0.749 59 E HN 0.636 nan 8.360 nan 0.000 0.450 60 T N 1.067 115.635 114.554 0.023 0.000 2.904 60 T HA -0.042 4.306 4.350 -0.004 0.000 0.267 60 T C 1.885 176.610 174.700 0.042 0.000 1.059 60 T CA 0.775 62.893 62.100 0.029 0.000 1.137 60 T CB -0.101 68.779 68.868 0.020 0.000 0.879 60 T HN 0.134 nan 8.240 nan 0.000 0.467 61 L N 0.550 121.800 121.223 0.044 0.000 2.083 61 L HA -0.091 4.246 4.340 -0.004 0.000 0.209 61 L C 2.604 179.534 176.870 0.100 0.000 1.083 61 L CA 1.329 56.204 54.840 0.058 0.000 0.752 61 L CB -0.423 41.667 42.059 0.051 0.000 0.899 61 L HN 0.199 nan 8.230 nan 0.000 0.433 62 K N -0.378 120.099 120.400 0.127 0.000 2.057 62 K HA -0.173 4.145 4.320 -0.004 0.000 0.207 62 K C 2.060 178.793 176.600 0.221 0.000 1.049 62 K CA 1.157 57.595 56.287 0.252 0.000 0.931 62 K CB -0.067 32.526 32.500 0.155 0.000 0.714 62 K HN 0.224 nan 8.250 nan 0.000 0.440 63 E N 0.388 120.660 120.200 0.120 0.000 2.106 63 E HA -0.103 4.244 4.350 -0.004 0.000 0.192 63 E C 2.002 178.626 176.600 0.040 0.000 0.984 63 E CA 0.892 57.338 56.400 0.078 0.000 0.806 63 E CB -0.058 29.675 29.700 0.055 0.000 0.750 63 E HN 0.298 nan 8.360 nan 0.000 0.458 64 M N 0.199 119.821 119.600 0.038 0.000 2.117 64 M HA -0.114 4.363 4.480 -0.004 0.000 0.262 64 M C 2.486 178.772 176.300 -0.024 0.000 1.065 64 M CA 1.154 56.462 55.300 0.012 0.000 1.114 64 M CB -0.822 31.790 32.600 0.020 0.000 1.361 64 M HN 0.085 nan 8.290 nan 0.000 0.408 65 I N 0.118 120.672 120.570 -0.027 0.000 2.179 65 I HA -0.319 3.848 4.170 -0.004 0.000 0.242 65 I C 2.333 178.341 176.117 -0.182 0.000 1.088 65 I CA 1.390 62.618 61.300 -0.120 0.000 1.357 65 I CB -0.373 37.544 38.000 -0.139 0.000 1.051 65 I HN 0.299 nan 8.210 nan 0.000 0.409 66 K N 0.291 120.608 120.400 -0.138 0.000 2.147 66 K HA -0.106 4.212 4.320 -0.004 0.000 0.205 66 K C 2.120 178.647 176.600 -0.123 0.000 1.049 66 K CA 1.467 57.671 56.287 -0.138 0.000 0.936 66 K CB -0.143 32.340 32.500 -0.028 0.000 0.722 66 K HN 0.156 nan 8.250 nan 0.000 0.446 67 S N -0.935 114.711 115.700 -0.090 0.000 2.489 67 S HA 0.034 4.502 4.470 -0.004 0.000 0.228 67 S C 1.251 175.761 174.600 -0.149 0.000 0.995 67 S CA 0.921 59.062 58.200 -0.097 0.000 0.934 67 S CB 0.543 63.723 63.200 -0.033 0.000 0.771 67 S HN 0.632 nan 8.310 nan 0.000 0.522 68 G N 0.770 109.491 108.800 -0.132 0.000 2.370 68 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.174 68 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.174 68 G C 0.097 174.957 174.900 -0.067 0.000 1.002 68 G CA -0.229 44.808 45.100 -0.106 0.000 0.730 68 G HN 0.384 nan 8.290 nan 0.000 0.497 69 M N 1.343 120.899 119.600 -0.073 0.000 2.260 69 M HA 0.292 4.769 4.480 -0.004 0.000 0.348 69 M C 1.002 177.204 176.300 -0.164 0.000 1.342 69 M CA 1.092 56.344 55.300 -0.081 0.000 1.040 69 M CB 0.133 32.701 32.600 -0.053 0.000 1.810 69 M HN 0.258 nan 8.290 nan 0.000 0.453 70 N N 2.566 121.131 118.700 -0.224 0.000 2.463 70 N HA 0.182 4.920 4.740 -0.004 0.000 0.183 70 N C -1.074 174.206 175.510 -0.383 0.000 1.064 70 N CA -0.170 52.572 53.050 -0.514 0.000 0.879 70 N CB 0.960 39.024 38.487 -0.705 0.000 1.148 70 N HN 0.402 nan 8.380 nan 0.000 0.451 71 V N 0.897 120.720 119.914 -0.153 0.000 2.623 71 V HA 0.655 4.773 4.120 -0.004 0.000 0.304 71 V C -0.938 175.156 176.094 -0.001 0.000 1.054 71 V CA -1.236 61.040 62.300 -0.040 0.000 0.882 71 V CB 1.565 33.419 31.823 0.052 0.000 1.002 71 V HN 0.105 nan 8.190 nan 0.000 0.424 72 A N 4.867 127.687 122.820 0.000 0.000 2.276 72 A HA 0.712 5.030 4.320 -0.004 0.000 0.300 72 A C 0.075 177.669 177.584 0.016 0.000 1.235 72 A CA -0.430 51.620 52.037 0.021 0.000 0.867 72 A CB 0.315 19.329 19.000 0.023 0.000 1.137 72 A HN 0.866 nan 8.150 nan 0.000 0.527 73 R N 2.940 123.470 120.500 0.051 0.000 2.294 73 R HA 0.551 4.889 4.340 -0.004 0.000 0.319 73 R C -1.697 174.653 176.300 0.084 0.000 0.984 73 R CA -0.579 55.545 56.100 0.039 0.000 0.861 73 R CB 0.492 30.885 30.300 0.155 0.000 1.104 73 R HN 0.520 nan 8.270 nan 0.000 0.451 74 L N 4.103 125.374 121.223 0.081 0.000 2.287 74 L HA 0.311 4.649 4.340 -0.004 0.000 0.287 74 L C -0.216 176.777 176.870 0.206 0.000 1.022 74 L CA -0.520 54.419 54.840 0.165 0.000 0.814 74 L CB 1.336 43.520 42.059 0.209 0.000 1.217 74 L HN 0.576 nan 8.230 nan 0.000 0.420 75 N N 2.378 121.201 118.700 0.204 0.000 2.415 75 N HA 0.130 4.868 4.740 -0.004 0.000 0.246 75 N C 0.257 175.878 175.510 0.185 0.000 1.078 75 N CA -0.069 53.107 53.050 0.210 0.000 0.942 75 N CB 0.367 38.978 38.487 0.207 0.000 1.140 75 N HN 0.333 nan 8.380 nan 0.000 0.501 76 F N 1.298 121.216 119.950 -0.054 0.000 2.804 76 F HA 0.105 4.629 4.527 -0.004 0.000 0.303 76 F C 2.106 177.897 175.800 -0.015 0.000 1.154 76 F CA 0.094 58.069 58.000 -0.042 0.000 1.401 76 F CB -0.108 38.839 39.000 -0.089 0.000 1.106 76 F HN 0.457 nan 8.300 nan 0.000 0.568 77 S N -1.396 114.303 115.700 -0.002 0.000 2.442 77 S HA -0.100 4.368 4.470 -0.004 0.000 0.236 77 S C 0.488 174.807 174.600 -0.467 0.000 1.007 77 S CA 0.917 58.961 58.200 -0.261 0.000 0.965 77 S CB -0.388 62.542 63.200 -0.450 0.000 0.773 77 S HN 0.322 nan 8.310 nan 0.000 0.504 78 H N -0.803 118.322 119.070 0.092 0.000 2.894 78 H HA 0.565 5.118 4.556 -0.004 0.000 0.368 78 H C 0.488 175.807 175.328 -0.016 0.000 1.181 78 H CA -0.198 55.858 56.048 0.014 0.000 1.146 78 H CB 1.128 30.876 29.762 -0.023 0.000 1.839 78 H HN 0.277 nan 8.280 nan 0.000 0.557 79 G N 0.953 109.714 108.800 -0.066 0.000 2.721 79 G HA2 -0.134 3.823 3.960 -0.004 0.000 0.686 79 G HA3 -0.134 3.823 3.960 -0.004 0.000 0.686 79 G C -0.004 174.735 174.900 -0.267 0.000 1.236 79 G CA -0.348 44.520 45.100 -0.387 0.000 0.786 79 G HN 0.875 nan 8.290 nan 0.000 0.616 80 T N -1.400 112.986 114.554 -0.279 0.000 2.874 80 T HA 0.560 4.908 4.350 -0.004 0.000 0.281 80 T C 1.355 176.016 174.700 -0.065 0.000 0.994 80 T CA 0.474 62.492 62.100 -0.136 0.000 1.015 80 T CB 1.293 70.104 68.868 -0.094 0.000 1.028 80 T HN 0.686 nan 8.240 nan 0.000 0.523 81 H N -0.335 118.609 119.070 -0.210 0.000 2.387 81 H HA -0.115 4.439 4.556 -0.004 0.000 0.299 81 H C 2.283 177.541 175.328 -0.117 0.000 1.099 81 H CA 1.572 57.359 56.048 -0.436 0.000 1.315 81 H CB 0.224 29.646 29.762 -0.567 0.000 1.380 81 H HN 0.877 nan 8.280 nan 0.000 0.513 82 E N 0.705 120.970 120.200 0.108 0.000 2.070 82 E HA -0.266 4.081 4.350 -0.004 0.000 0.197 82 E C 1.991 178.658 176.600 0.112 0.000 1.004 82 E CA 1.317 57.792 56.400 0.126 0.000 0.805 82 E CB -0.206 29.544 29.700 0.083 0.000 0.744 82 E HN 0.514 nan 8.360 nan 0.000 0.451 83 Y N 0.588 120.832 120.300 -0.094 0.000 2.181 83 Y HA -0.256 4.291 4.550 -0.004 0.000 0.288 83 Y C 2.318 178.136 175.900 -0.137 0.000 1.146 83 Y CA 2.208 60.208 58.100 -0.166 0.000 1.164 83 Y CB -0.142 38.131 38.460 -0.313 0.000 0.982 83 Y HN 0.218 nan 8.280 nan 0.000 0.515 84 H N -0.684 118.461 119.070 0.124 0.000 2.395 84 H HA -0.003 4.551 4.556 -0.004 0.000 0.299 84 H C 2.356 177.818 175.328 0.222 0.000 1.070 84 H CA 1.071 57.177 56.048 0.097 0.000 1.356 84 H CB -0.704 29.044 29.762 -0.024 0.000 1.401 84 H HN 0.505 nan 8.280 nan 0.000 0.524 85 A N 1.302 124.405 122.820 0.471 0.000 1.940 85 A HA -0.204 4.113 4.320 -0.004 0.000 0.219 85 A C 2.317 179.980 177.584 0.131 0.000 1.176 85 A CA 1.784 54.032 52.037 0.352 0.000 0.631 85 A CB -0.377 18.843 19.000 0.366 0.000 0.814 85 A HN 0.456 nan 8.150 nan 0.000 0.446 86 E N -0.872 119.350 120.200 0.037 0.000 2.077 86 E HA -0.128 4.219 4.350 -0.004 0.000 0.193 86 E C 2.113 178.660 176.600 -0.088 0.000 0.989 86 E CA 1.664 58.027 56.400 -0.061 0.000 0.800 86 E CB -0.345 29.260 29.700 -0.159 0.000 0.746 86 E HN 0.606 nan 8.360 nan 0.000 0.452 87 T N 1.314 115.790 114.554 -0.130 0.000 2.684 87 T HA -0.159 4.188 4.350 -0.004 0.000 0.267 87 T C 1.967 176.673 174.700 0.010 0.000 1.036 87 T CA 1.090 63.140 62.100 -0.083 0.000 1.148 87 T CB -0.250 68.596 68.868 -0.036 0.000 0.863 87 T HN 0.112 nan 8.240 nan 0.000 0.436 88 I N 0.944 121.552 120.570 0.063 0.000 2.208 88 I HA -0.221 3.947 4.170 -0.004 0.000 0.245 88 I C 2.811 178.946 176.117 0.031 0.000 1.097 88 I CA 1.260 62.595 61.300 0.059 0.000 1.363 88 I CB -0.414 37.628 38.000 0.070 0.000 1.051 88 I HN 0.148 nan 8.210 nan 0.000 0.413 89 K N 1.033 121.446 120.400 0.023 0.000 2.063 89 K HA -0.192 4.125 4.320 -0.004 0.000 0.208 89 K C 1.770 178.376 176.600 0.010 0.000 1.048 89 K CA 1.997 58.292 56.287 0.013 0.000 0.928 89 K CB -0.666 31.839 32.500 0.009 0.000 0.713 89 K HN 0.412 nan 8.250 nan 0.000 0.442 90 N N 0.426 119.126 118.700 -0.001 0.000 2.120 90 N HA -0.077 4.661 4.740 -0.004 0.000 0.188 90 N C 1.818 177.339 175.510 0.019 0.000 1.024 90 N CA 1.651 54.700 53.050 -0.001 0.000 0.852 90 N CB -0.805 37.669 38.487 -0.021 0.000 1.003 90 N HN 0.209 nan 8.380 nan 0.000 0.424 91 V N 1.451 121.380 119.914 0.025 0.000 2.287 91 V HA -0.224 3.893 4.120 -0.004 0.000 0.248 91 V C 2.281 178.408 176.094 0.055 0.000 1.053 91 V CA 1.641 63.965 62.300 0.040 0.000 1.027 91 V CB -0.374 31.471 31.823 0.038 0.000 0.646 91 V HN 0.294 nan 8.190 nan 0.000 0.447 92 R N -0.518 120.012 120.500 0.050 0.000 2.092 92 R HA -0.101 4.236 4.340 -0.004 0.000 0.231 92 R C 2.416 178.758 176.300 0.070 0.000 1.119 92 R CA 1.763 57.902 56.100 0.065 0.000 0.970 92 R CB -0.701 29.628 30.300 0.049 0.000 0.864 92 R HN 0.500 nan 8.270 nan 0.000 0.440 93 T N 1.076 115.656 114.554 0.044 0.000 2.684 93 T HA -0.172 4.175 4.350 -0.004 0.000 0.267 93 T C 1.987 176.709 174.700 0.037 0.000 1.036 93 T CA 1.546 63.665 62.100 0.031 0.000 1.148 93 T CB -0.285 68.589 68.868 0.010 0.000 0.863 93 T HN 0.380 nan 8.240 nan 0.000 0.436 94 A N 1.309 124.160 122.820 0.053 0.000 1.902 94 A HA -0.136 4.182 4.320 -0.004 0.000 0.217 94 A C 2.577 180.275 177.584 0.189 0.000 1.181 94 A CA 2.156 54.241 52.037 0.081 0.000 0.623 94 A CB -1.280 17.780 19.000 0.101 0.000 0.818 94 A HN 0.486 nan 8.150 nan 0.000 0.443 95 T N 0.137 114.809 114.554 0.196 0.000 2.708 95 T HA -0.096 4.252 4.350 -0.004 0.000 0.266 95 T C 1.633 176.568 174.700 0.392 0.000 1.037 95 T CA 1.478 63.735 62.100 0.262 0.000 1.146 95 T CB -0.241 68.721 68.868 0.156 0.000 0.865 95 T HN 0.463 nan 8.240 nan 0.000 0.435 96 E N 1.624 121.992 120.200 0.279 0.000 2.418 96 E HA -0.021 4.327 4.350 -0.004 0.000 0.197 96 E C 2.434 179.121 176.600 0.144 0.000 1.026 96 E CA 0.586 57.139 56.400 0.255 0.000 0.862 96 E CB -0.458 29.319 29.700 0.128 0.000 0.799 96 E HN 0.657 nan 8.360 nan 0.000 0.518 97 S N -0.144 115.577 115.700 0.034 0.000 2.442 97 S HA -0.102 4.366 4.470 -0.004 0.000 0.236 97 S C 1.541 175.999 174.600 -0.237 0.000 1.007 97 S CA 0.533 58.629 58.200 -0.173 0.000 0.965 97 S CB -0.449 62.539 63.200 -0.354 0.000 0.773 97 S HN 0.145 nan 8.310 nan 0.000 0.504 98 F N 1.471 121.513 119.950 0.153 0.000 2.765 98 F HA 0.545 5.069 4.527 -0.004 0.000 0.302 98 F C 2.339 178.303 175.800 0.273 0.000 1.111 98 F CA -0.129 57.982 58.000 0.184 0.000 1.359 98 F CB -0.378 38.716 39.000 0.156 0.000 1.097 98 F HN 0.287 nan 8.300 nan 0.000 0.577 99 A N 0.000 123.026 122.820 0.343 0.000 2.067 99 A HA -0.143 4.174 4.320 -0.004 0.000 0.219 99 A C 2.317 179.920 177.584 0.032 0.000 1.158 99 A CA 1.573 53.654 52.037 0.073 0.000 0.661 99 A CB -0.906 18.014 19.000 -0.133 0.000 0.801 99 A HN 0.355 nan 8.150 nan 0.000 0.452 100 S N -0.890 114.846 115.700 0.061 0.000 2.507 100 S HA -0.064 4.404 4.470 -0.004 0.000 0.235 100 S C 0.393 175.027 174.600 0.058 0.000 0.988 100 S CA 0.859 59.078 58.200 0.032 0.000 0.944 100 S CB -0.143 63.068 63.200 0.018 0.000 0.762 100 S HN 0.418 nan 8.310 nan 0.000 0.526 101 D N 1.558 122.026 120.400 0.114 0.000 2.446 101 D HA 0.434 5.071 4.640 -0.004 0.000 0.251 101 D C -2.270 174.139 176.300 0.183 0.000 1.137 101 D CA -2.506 51.571 54.000 0.128 0.000 0.890 101 D CB 1.810 42.688 40.800 0.131 0.000 1.071 101 D HN -0.067 nan 8.370 nan 0.000 0.528 102 P HA -0.086 nan 4.420 nan 0.000 0.219 102 P C 1.572 179.119 177.300 0.411 0.000 1.146 102 P CA 0.412 63.659 63.100 0.245 0.000 0.808 102 P CB 0.405 32.183 31.700 0.130 0.000 0.779 103 I N -1.486 119.268 120.570 0.307 0.000 2.315 103 I HA -0.126 4.042 4.170 -0.004 0.000 0.248 103 I C 2.027 178.214 176.117 0.117 0.000 1.117 103 I CA 1.487 62.901 61.300 0.190 0.000 1.404 103 I CB -1.273 36.790 38.000 0.105 0.000 1.071 103 I HN 0.032 nan 8.210 nan 0.000 0.419 104 L N -1.413 119.901 121.223 0.152 0.000 2.616 104 L HA 0.052 4.390 4.340 -0.004 0.000 0.229 104 L C 0.699 177.657 176.870 0.146 0.000 1.110 104 L CA -0.261 54.648 54.840 0.115 0.000 0.884 104 L CB -0.318 41.803 42.059 0.103 0.000 1.115 104 L HN 0.067 nan 8.230 nan 0.000 0.481 105 Y N 2.520 122.885 120.300 0.108 0.000 2.712 105 Y HA 0.053 4.601 4.550 -0.004 0.000 0.333 105 Y C 0.306 176.219 175.900 0.022 0.000 1.225 105 Y CA 0.007 58.169 58.100 0.103 0.000 1.499 105 Y CB 0.310 38.854 38.460 0.140 0.000 1.288 105 Y HN 0.000 nan 8.280 nan 0.000 0.575 106 R N 7.485 127.580 120.500 -0.674 0.000 2.439 106 R HA 0.350 4.688 4.340 -0.004 0.000 0.310 106 R C -2.661 173.176 176.300 -0.772 0.000 0.955 106 R CA -2.007 53.746 56.100 -0.578 0.000 0.853 106 R CB 1.322 31.386 30.300 -0.394 0.000 1.171 106 R HN 0.498 nan 8.270 nan 0.000 0.449 107 P HA 0.003 nan 4.420 nan 0.000 0.266 107 P C -0.885 176.425 177.300 0.017 0.000 1.195 107 P CA -0.111 62.897 63.100 -0.154 0.000 0.768 107 P CB 0.725 32.429 31.700 0.006 0.000 0.838 108 V N 2.378 122.297 119.914 0.008 0.000 2.525 108 V HA 0.585 4.702 4.120 -0.004 0.000 0.299 108 V C 0.234 176.362 176.094 0.056 0.000 1.034 108 V CA -0.874 61.423 62.300 -0.006 0.000 0.863 108 V CB 1.521 33.314 31.823 -0.050 0.000 0.999 108 V HN 0.663 nan 8.190 nan 0.000 0.423 109 A N 4.504 127.370 122.820 0.076 0.000 2.304 109 A HA 0.826 5.144 4.320 -0.004 0.000 0.271 109 A C -0.434 177.160 177.584 0.017 0.000 1.091 109 A CA -0.418 51.663 52.037 0.074 0.000 0.812 109 A CB 1.087 20.160 19.000 0.121 0.000 1.056 109 A HN 0.730 nan 8.150 nan 0.000 0.489 110 V N 0.810 120.721 119.914 -0.004 0.000 2.448 110 V HA 0.637 4.755 4.120 -0.004 0.000 0.295 110 V C 0.271 176.297 176.094 -0.114 0.000 1.025 110 V CA -0.150 62.127 62.300 -0.039 0.000 0.859 110 V CB 1.217 33.028 31.823 -0.021 0.000 0.988 110 V HN 1.192 nan 8.190 nan 0.000 0.431 111 A N 5.306 128.005 122.820 -0.201 0.000 2.331 111 A HA 0.829 5.147 4.320 -0.004 0.000 0.320 111 A C -0.936 176.406 177.584 -0.403 0.000 1.138 111 A CA -0.531 51.227 52.037 -0.466 0.000 0.790 111 A CB 1.209 19.640 19.000 -0.949 0.000 1.206 111 A HN 0.904 nan 8.150 nan 0.000 0.470 112 L N 2.676 123.656 121.223 -0.405 0.000 2.257 112 L HA 0.420 4.758 4.340 -0.004 0.000 0.290 112 L C -0.893 175.784 176.870 -0.321 0.000 1.044 112 L CA -0.488 54.154 54.840 -0.331 0.000 0.810 112 L CB 0.887 42.685 42.059 -0.435 0.000 1.193 112 L HN 0.709 nan 8.230 nan 0.000 0.425 113 D N 4.013 124.335 120.400 -0.131 0.000 2.349 113 D HA 0.176 4.813 4.640 -0.004 0.000 0.232 113 D C -0.220 176.103 176.300 0.038 0.000 1.071 113 D CA -0.207 53.803 54.000 0.018 0.000 0.832 113 D CB 1.528 42.418 40.800 0.150 0.000 1.086 113 D HN 0.607 nan 8.370 nan 0.000 0.504 114 T N 0.919 115.476 114.554 0.005 0.000 2.898 114 T HA 0.099 4.447 4.350 -0.004 0.000 0.301 114 T C 1.296 176.047 174.700 0.086 0.000 1.049 114 T CA -0.435 61.678 62.100 0.021 0.000 1.095 114 T CB 1.978 70.852 68.868 0.008 0.000 0.976 114 T HN 0.453 nan 8.240 nan 0.000 0.539 115 K N 2.031 122.501 120.400 0.117 0.000 2.001 115 K HA 0.146 4.463 4.320 -0.004 0.000 0.208 115 K C 1.344 178.060 176.600 0.195 0.000 1.048 115 K CA 1.200 57.561 56.287 0.124 0.000 0.932 115 K CB -1.130 31.431 32.500 0.102 0.000 0.715 115 K HN 1.141 nan 8.250 nan 0.000 0.437 116 G N 0.464 109.362 108.800 0.164 0.000 2.645 116 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.246 116 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.246 116 G C -2.410 172.572 174.900 0.136 0.000 1.322 116 G CA -0.104 45.120 45.100 0.208 0.000 0.898 116 G HN 0.323 nan 8.290 nan 0.000 0.573 117 P HA 0.246 nan 4.420 nan 0.000 0.237 117 P C -0.091 176.897 177.300 -0.521 0.000 1.788 117 P CA 0.334 63.287 63.100 -0.246 0.000 1.061 117 P CB -0.056 31.466 31.700 -0.296 0.000 1.967 118 E N 1.465 121.522 120.200 -0.238 0.000 2.343 118 E HA 0.377 4.724 4.350 -0.004 0.000 0.269 118 E C 0.082 176.565 176.600 -0.196 0.000 1.047 118 E CA -0.714 55.571 56.400 -0.191 0.000 0.874 118 E CB 1.127 30.851 29.700 0.040 0.000 1.033 118 E HN 0.344 nan 8.360 nan 0.000 0.409 119 I N 2.928 123.397 120.570 -0.170 0.000 2.406 119 I HA 0.364 4.531 4.170 -0.004 0.000 0.290 119 I C -0.052 176.047 176.117 -0.030 0.000 0.999 119 I CA -0.691 60.539 61.300 -0.116 0.000 1.124 119 I CB 1.053 38.975 38.000 -0.130 0.000 1.289 119 I HN 0.174 nan 8.210 nan 0.000 0.441 120 R N 3.148 123.640 120.500 -0.012 0.000 2.750 120 R HA 0.534 4.872 4.340 -0.004 0.000 0.281 120 R C -0.243 176.081 176.300 0.040 0.000 0.972 120 R CA -0.682 55.445 56.100 0.046 0.000 0.912 120 R CB 2.400 32.757 30.300 0.096 0.000 1.187 120 R HN 0.764 nan 8.270 nan 0.000 0.464 121 T N -1.510 113.101 114.554 0.094 0.000 2.770 121 T HA 0.489 4.837 4.350 -0.004 0.000 0.281 121 T C 0.872 175.766 174.700 0.325 0.000 0.981 121 T CA -0.352 61.840 62.100 0.154 0.000 0.955 121 T CB 1.132 70.077 68.868 0.128 0.000 1.060 121 T HN 0.546 nan 8.240 nan 0.000 0.531 122 G N -0.603 108.466 108.800 0.448 0.000 2.606 122 G HA2 0.581 4.538 3.960 -0.004 0.000 0.262 122 G HA3 0.581 4.538 3.960 -0.004 0.000 0.262 122 G C -0.651 174.360 174.900 0.185 0.000 1.394 122 G CA -1.280 44.061 45.100 0.402 0.000 1.044 122 G HN 0.816 nan 8.290 nan 0.000 0.553 123 L N 0.907 122.185 121.223 0.092 0.000 2.292 123 L HA 0.277 4.615 4.340 -0.004 0.000 0.284 123 L C -0.061 176.843 176.870 0.057 0.000 1.065 123 L CA -0.825 54.047 54.840 0.055 0.000 0.806 123 L CB 1.391 43.455 42.059 0.009 0.000 1.175 123 L HN 0.209 nan 8.230 nan 0.000 0.431 124 I N 4.258 124.861 120.570 0.055 0.000 2.578 124 I HA -0.043 4.125 4.170 -0.004 0.000 0.286 124 I C 0.886 177.022 176.117 0.031 0.000 1.126 124 I CA 0.269 61.598 61.300 0.048 0.000 1.380 124 I CB -0.234 37.791 38.000 0.043 0.000 1.408 124 I HN 0.692 nan 8.210 nan 0.000 0.532 125 K N 4.800 125.218 120.400 0.031 0.000 3.156 125 K HA -0.238 4.080 4.320 -0.004 0.000 0.266 125 K C 1.044 177.645 176.600 0.002 0.000 0.966 125 K CA 0.558 56.856 56.287 0.017 0.000 0.719 125 K CB -1.703 30.807 32.500 0.018 0.000 1.333 125 K HN 1.111 nan 8.250 nan 0.000 0.468 126 G N -0.504 108.292 108.800 -0.006 0.000 2.166 126 G HA2 -0.374 3.583 3.960 -0.004 0.000 0.260 126 G HA3 -0.374 3.583 3.960 -0.004 0.000 0.260 126 G C -0.045 174.846 174.900 -0.015 0.000 0.986 126 G CA 0.602 45.689 45.100 -0.021 0.000 0.683 126 G HN 0.662 nan 8.290 nan 0.000 0.527 127 S N -1.323 114.374 115.700 -0.004 0.000 2.536 127 S HA 0.682 5.150 4.470 -0.004 0.000 0.298 127 S C 1.433 176.034 174.600 0.002 0.000 1.083 127 S CA 0.624 58.822 58.200 -0.003 0.000 0.995 127 S CB 1.548 64.748 63.200 0.000 0.000 1.058 127 S HN 1.139 nan 8.310 nan 0.000 0.488 128 G N 1.209 110.007 108.800 -0.004 0.000 2.511 128 G HA2 -0.003 3.954 3.960 -0.004 0.000 0.217 128 G HA3 -0.003 3.954 3.960 -0.004 0.000 0.217 128 G C 1.083 175.983 174.900 0.000 0.000 1.133 128 G CA 1.086 46.185 45.100 -0.003 0.000 0.792 128 G HN 0.883 nan 8.290 nan 0.000 0.539 129 T N -2.535 112.019 114.554 0.000 0.000 2.985 129 T HA 0.598 4.945 4.350 -0.004 0.000 0.254 129 T C 1.198 175.903 174.700 0.009 0.000 1.021 129 T CA 0.470 62.571 62.100 0.002 0.000 0.957 129 T CB 0.430 69.296 68.868 -0.003 0.000 1.047 129 T HN 0.311 nan 8.240 nan 0.000 0.511 130 A N 1.385 124.211 122.820 0.011 0.000 2.445 130 A HA 0.529 4.846 4.320 -0.004 0.000 0.242 130 A C 0.072 177.669 177.584 0.021 0.000 1.075 130 A CA -0.244 51.802 52.037 0.014 0.000 0.777 130 A CB 0.178 19.187 19.000 0.014 0.000 1.013 130 A HN 0.589 nan 8.150 nan 0.000 0.493 131 E N -0.512 119.700 120.200 0.020 0.000 2.343 131 E HA 0.556 4.904 4.350 -0.004 0.000 0.270 131 E C -1.143 175.471 176.600 0.023 0.000 0.895 131 E CA -0.897 55.518 56.400 0.024 0.000 0.767 131 E CB 2.258 31.971 29.700 0.022 0.000 1.248 131 E HN 0.673 nan 8.360 nan 0.000 0.440 132 V N -1.322 118.607 119.914 0.026 0.000 2.823 132 V HA 0.541 4.658 4.120 -0.004 0.000 0.312 132 V C -0.652 175.455 176.094 0.021 0.000 1.072 132 V CA -0.995 61.319 62.300 0.023 0.000 0.937 132 V CB 2.028 33.867 31.823 0.026 0.000 1.013 132 V HN 0.497 nan 8.190 nan 0.000 0.430 133 E N 3.429 123.640 120.200 0.018 0.000 2.167 133 E HA 0.517 4.864 4.350 -0.004 0.000 0.284 133 E C -0.814 175.794 176.600 0.013 0.000 1.016 133 E CA -0.215 56.195 56.400 0.016 0.000 0.817 133 E CB 1.777 31.485 29.700 0.013 0.000 1.080 133 E HN 0.694 nan 8.360 nan 0.000 0.397 134 L N 2.130 123.361 121.223 0.013 0.000 2.275 134 L HA 0.409 4.747 4.340 -0.004 0.000 0.288 134 L C 0.682 177.556 176.870 0.006 0.000 1.046 134 L CA -0.660 54.185 54.840 0.008 0.000 0.805 134 L CB 0.721 42.784 42.059 0.006 0.000 1.193 134 L HN 0.368 nan 8.230 nan 0.000 0.426 135 K N 2.158 122.560 120.400 0.003 0.000 2.159 135 K HA 0.372 4.689 4.320 -0.004 0.000 0.266 135 K C -0.142 176.457 176.600 -0.001 0.000 0.975 135 K CA -0.785 55.503 56.287 0.002 0.000 0.865 135 K CB 1.508 34.010 32.500 0.003 0.000 1.087 135 K HN 0.370 nan 8.250 nan 0.000 0.446 136 K N 0.650 121.050 120.400 -0.000 0.000 2.511 136 K HA 0.305 4.623 4.320 -0.004 0.000 0.280 136 K C 1.488 178.085 176.600 -0.005 0.000 1.008 136 K CA 1.646 57.931 56.287 -0.003 0.000 1.050 136 K CB -0.495 32.005 32.500 0.000 0.000 0.889 136 K HN 2.230 nan 8.250 nan 0.000 0.484 137 G N 1.441 110.236 108.800 -0.010 0.000 2.253 137 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.251 137 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.251 137 G C 0.490 175.383 174.900 -0.011 0.000 0.998 137 G CA 0.433 45.527 45.100 -0.010 0.000 0.621 137 G HN 1.552 nan 8.290 nan 0.000 0.524 138 A N -0.036 122.778 122.820 -0.010 0.000 2.386 138 A HA 0.644 4.962 4.320 -0.004 0.000 0.246 138 A C 0.738 178.313 177.584 -0.015 0.000 1.089 138 A CA 1.374 53.405 52.037 -0.010 0.000 0.790 138 A CB 0.266 19.262 19.000 -0.007 0.000 1.042 138 A HN 0.756 nan 8.150 nan 0.000 0.497 139 T N 0.573 115.117 114.554 -0.015 0.000 2.875 139 T HA 0.520 4.868 4.350 -0.004 0.000 0.284 139 T C -0.812 173.875 174.700 -0.022 0.000 0.995 139 T CA 0.054 62.142 62.100 -0.020 0.000 1.060 139 T CB 0.750 69.606 68.868 -0.020 0.000 0.967 139 T HN 0.625 nan 8.240 nan 0.000 0.476 140 L N 3.154 124.360 121.223 -0.028 0.000 2.476 140 L HA 0.540 4.878 4.340 -0.004 0.000 0.269 140 L C -0.769 176.078 176.870 -0.040 0.000 0.965 140 L CA -0.631 54.191 54.840 -0.029 0.000 0.845 140 L CB 1.721 43.765 42.059 -0.025 0.000 1.259 140 L HN 0.505 nan 8.230 nan 0.000 0.403 141 K N 5.532 125.903 120.400 -0.048 0.000 2.234 141 K HA 0.568 4.885 4.320 -0.004 0.000 0.277 141 K C -0.974 175.585 176.600 -0.069 0.000 1.038 141 K CA -0.415 55.834 56.287 -0.064 0.000 0.888 141 K CB 0.689 33.139 32.500 -0.083 0.000 1.091 141 K HN 0.720 nan 8.250 nan 0.000 0.467 142 I N 3.548 124.079 120.570 -0.066 0.000 2.342 142 I HA 0.104 4.272 4.170 -0.004 0.000 0.291 142 I C 0.376 176.445 176.117 -0.080 0.000 1.010 142 I CA -0.214 61.045 61.300 -0.068 0.000 1.308 142 I CB 1.713 39.669 38.000 -0.073 0.000 1.400 142 I HN 0.611 nan 8.210 nan 0.000 0.488 143 T N 6.169 120.684 114.554 -0.066 0.000 2.912 143 T HA 0.565 4.913 4.350 -0.004 0.000 0.288 143 T C 0.445 175.137 174.700 -0.013 0.000 1.030 143 T CA -0.563 61.516 62.100 -0.035 0.000 1.020 143 T CB 1.159 69.990 68.868 -0.061 0.000 1.056 143 T HN 0.493 nan 8.240 nan 0.000 0.480 144 L N 1.857 123.092 121.223 0.020 0.000 2.693 144 L HA 0.363 4.701 4.340 -0.004 0.000 0.235 144 L C 0.475 177.543 176.870 0.329 0.000 1.127 144 L CA -0.248 54.602 54.840 0.017 0.000 0.914 144 L CB 0.278 42.300 42.059 -0.060 0.000 1.193 144 L HN 0.559 nan 8.230 nan 0.000 0.502 145 D N 0.679 121.306 120.400 0.378 0.000 2.342 145 D HA -0.014 4.624 4.640 -0.004 0.000 0.260 145 D C 0.953 177.500 176.300 0.411 0.000 1.278 145 D CA 0.167 54.386 54.000 0.367 0.000 0.910 145 D CB 0.760 41.773 40.800 0.355 0.000 1.079 145 D HN -0.067 nan 8.370 nan 0.000 0.496 146 N N 2.934 121.793 118.700 0.265 0.000 2.430 146 N HA -0.134 4.604 4.740 -0.004 0.000 0.186 146 N C 1.548 176.933 175.510 -0.208 0.000 1.032 146 N CA 0.935 53.959 53.050 -0.042 0.000 0.893 146 N CB -0.118 38.376 38.487 0.012 0.000 0.957 146 N HN 0.547 nan 8.380 nan 0.000 0.442 147 A N -0.518 122.241 122.820 -0.102 0.000 2.076 147 A HA -0.153 4.165 4.320 -0.004 0.000 0.220 147 A C 1.067 178.410 177.584 -0.401 0.000 1.160 147 A CA 1.082 52.966 52.037 -0.255 0.000 0.653 147 A CB -0.614 18.211 19.000 -0.290 0.000 0.801 147 A HN 0.414 nan 8.150 nan 0.000 0.455 148 Y N -0.423 119.789 120.300 -0.147 0.000 2.485 148 Y HA 0.168 4.716 4.550 -0.004 0.000 0.260 148 Y C 2.113 177.849 175.900 -0.275 0.000 1.173 148 Y CA 0.308 58.340 58.100 -0.114 0.000 1.252 148 Y CB -0.305 38.182 38.460 0.046 0.000 1.123 148 Y HN 0.487 nan 8.280 nan 0.000 0.524 149 M N -0.823 118.417 119.600 -0.598 0.000 2.460 149 M HA -0.063 4.415 4.480 -0.004 0.000 0.263 149 M C 0.186 176.233 176.300 -0.421 0.000 1.071 149 M CA 1.956 56.613 55.300 -1.073 0.000 1.096 149 M CB -0.023 31.474 32.600 -1.839 0.000 1.408 149 M HN 0.165 nan 8.290 nan 0.000 0.463 150 E N 0.692 120.741 120.200 -0.252 0.000 2.734 150 E HA 0.170 4.518 4.350 -0.004 0.000 0.211 150 E C 0.302 176.871 176.600 -0.051 0.000 0.991 150 E CA 0.075 56.401 56.400 -0.122 0.000 1.065 150 E CB 0.811 30.434 29.700 -0.128 0.000 1.047 150 E HN 0.600 nan 8.360 nan 0.000 0.470 151 K N 0.665 121.063 120.400 -0.004 0.000 2.972 151 K HA 0.267 4.585 4.320 -0.004 0.000 0.209 151 K C -0.151 176.539 176.600 0.150 0.000 1.128 151 K CA -0.346 55.977 56.287 0.060 0.000 1.024 151 K CB -0.895 31.624 32.500 0.032 0.000 0.754 151 K HN 0.078 nan 8.250 nan 0.000 0.454 152 C N 2.408 121.786 119.300 0.129 0.000 2.652 152 C HA 0.656 5.113 4.460 -0.004 0.000 0.412 152 C C 0.415 175.460 174.990 0.091 0.000 1.294 152 C CA -0.071 59.027 59.018 0.133 0.000 2.127 152 C CB 0.033 27.858 27.740 0.142 0.000 2.691 152 C HN 0.908 nan 8.230 nan 0.000 0.615 153 D N 0.158 120.603 120.400 0.076 0.000 2.946 153 D HA 0.137 4.775 4.640 -0.004 0.000 0.337 153 D C 0.553 176.876 176.300 0.038 0.000 1.332 153 D CA -0.546 53.486 54.000 0.053 0.000 0.935 153 D CB -0.023 40.808 40.800 0.052 0.000 1.440 153 D HN 0.490 nan 8.370 nan 0.000 0.540 154 E N -0.093 120.124 120.200 0.028 0.000 2.409 154 E HA -0.111 4.237 4.350 -0.004 0.000 0.198 154 E C 0.042 176.648 176.600 0.009 0.000 1.024 154 E CA 0.855 57.266 56.400 0.018 0.000 0.861 154 E CB -0.312 29.397 29.700 0.015 0.000 0.788 154 E HN 0.372 nan 8.360 nan 0.000 0.521 155 N N 0.771 119.477 118.700 0.010 0.000 2.499 155 N HA 0.111 4.849 4.740 -0.004 0.000 0.182 155 N C 0.646 176.141 175.510 -0.026 0.000 1.034 155 N CA 1.225 54.272 53.050 -0.005 0.000 0.882 155 N CB 0.742 39.229 38.487 0.001 0.000 1.125 155 N HN 0.288 nan 8.380 nan 0.000 0.436 156 I N 0.878 121.434 120.570 -0.023 0.000 2.499 156 I HA 0.604 4.771 4.170 -0.004 0.000 0.288 156 I C -1.390 174.727 176.117 -0.001 0.000 1.048 156 I CA -0.980 60.279 61.300 -0.068 0.000 1.062 156 I CB 1.680 39.561 38.000 -0.198 0.000 1.238 156 I HN -0.029 nan 8.210 nan 0.000 0.426 157 L N 5.912 127.140 121.223 0.008 0.000 2.343 157 L HA 0.791 5.129 4.340 -0.004 0.000 0.278 157 L C -0.766 176.176 176.870 0.120 0.000 0.996 157 L CA -0.829 54.056 54.840 0.075 0.000 0.831 157 L CB 1.347 43.431 42.059 0.040 0.000 1.232 157 L HN 0.856 nan 8.230 nan 0.000 0.413 158 W N 7.338 128.647 121.300 0.016 0.000 2.313 158 W HA 0.595 5.252 4.660 -0.004 0.000 0.328 158 W C -1.247 175.295 176.519 0.039 0.000 1.197 158 W CA -0.403 56.963 57.345 0.034 0.000 1.235 158 W CB 1.120 30.631 29.460 0.084 0.000 1.158 158 W HN 0.542 nan 8.180 nan 0.000 0.578 159 L N 2.553 123.325 121.223 -0.751 0.000 2.403 159 L HA 0.570 4.908 4.340 -0.004 0.000 0.253 159 L C 0.049 176.027 176.870 -1.488 0.000 1.045 159 L CA -0.832 53.505 54.840 -0.839 0.000 0.845 159 L CB 1.576 43.441 42.059 -0.324 0.000 1.447 159 L HN 0.493 nan 8.230 nan 0.000 0.411 160 D N -1.365 118.496 120.400 -0.897 0.000 2.349 160 D HA 0.002 4.639 4.640 -0.004 0.000 0.214 160 D C 0.015 176.204 176.300 -0.185 0.000 1.063 160 D CA 0.334 53.965 54.000 -0.615 0.000 0.847 160 D CB -0.327 40.377 40.800 -0.159 0.000 0.933 160 D HN 0.629 nan 8.370 nan 0.000 0.513 161 Y N 1.314 121.426 120.300 -0.314 0.000 2.650 161 Y HA 0.157 4.705 4.550 -0.004 0.000 0.343 161 Y C 0.995 176.790 175.900 -0.174 0.000 1.078 161 Y CA -0.719 57.266 58.100 -0.192 0.000 1.356 161 Y CB 0.673 39.035 38.460 -0.164 0.000 1.204 161 Y HN -0.251 nan 8.280 nan 0.000 0.508 162 K N 2.157 122.485 120.400 -0.120 0.000 2.209 162 K HA -0.144 4.174 4.320 -0.004 0.000 0.204 162 K C 0.870 177.269 176.600 -0.335 0.000 1.048 162 K CA 1.272 57.447 56.287 -0.187 0.000 0.940 162 K CB -0.310 32.158 32.500 -0.054 0.000 0.729 162 K HN 0.674 nan 8.250 nan 0.000 0.451 163 N N 0.359 118.716 118.700 -0.571 0.000 2.313 163 N HA 0.229 4.966 4.740 -0.004 0.000 0.207 163 N C 0.978 175.976 175.510 -0.853 0.000 1.141 163 N CA -0.071 52.633 53.050 -0.578 0.000 0.830 163 N CB -0.288 38.023 38.487 -0.293 0.000 1.008 163 N HN 0.332 nan 8.380 nan 0.000 0.481 164 I N -0.564 119.378 120.570 -1.046 0.000 2.264 164 I HA -0.346 3.821 4.170 -0.004 0.000 0.248 164 I C 1.390 177.328 176.117 -0.298 0.000 1.111 164 I CA 1.145 62.030 61.300 -0.692 0.000 1.382 164 I CB 0.084 37.858 38.000 -0.376 0.000 1.060 164 I HN 0.160 nan 8.210 nan 0.000 0.418 165 C N 0.919 120.069 119.300 -0.249 0.000 2.422 165 C HA -0.122 4.335 4.460 -0.004 0.000 0.279 165 C C 2.515 177.440 174.990 -0.109 0.000 1.305 165 C CA 0.797 59.729 59.018 -0.143 0.000 1.757 165 C CB -1.139 26.529 27.740 -0.120 0.000 1.962 165 C HN 0.464 nan 8.230 nan 0.000 0.499 166 K N 0.864 121.187 120.400 -0.127 0.000 2.288 166 K HA -0.053 4.265 4.320 -0.004 0.000 0.201 166 K C 1.553 178.125 176.600 -0.046 0.000 1.048 166 K CA 1.399 57.639 56.287 -0.078 0.000 0.956 166 K CB -0.062 32.392 32.500 -0.076 0.000 0.746 166 K HN 0.599 nan 8.250 nan 0.000 0.461 167 V N -2.126 117.762 119.914 -0.043 0.000 3.528 167 V HA 0.148 4.266 4.120 -0.004 0.000 0.294 167 V C 0.421 176.524 176.094 0.014 0.000 1.404 167 V CA -0.615 61.691 62.300 0.011 0.000 1.065 167 V CB -0.164 31.706 31.823 0.078 0.000 0.904 167 V HN -0.032 nan 8.190 nan 0.000 0.435 168 V N -2.479 117.429 119.914 -0.009 0.000 3.103 168 V HA 0.878 4.996 4.120 -0.004 0.000 0.318 168 V C -0.613 175.472 176.094 -0.014 0.000 1.114 168 V CA -0.576 61.721 62.300 -0.005 0.000 1.020 168 V CB 2.149 33.965 31.823 -0.012 0.000 1.085 168 V HN 0.280 nan 8.190 nan 0.000 0.446 169 E N -0.148 120.045 120.200 -0.011 0.000 2.446 169 E HA 0.489 4.837 4.350 -0.004 0.000 0.276 169 E C -1.140 175.451 176.600 -0.015 0.000 0.969 169 E CA -0.862 55.530 56.400 -0.014 0.000 0.800 169 E CB 2.132 31.828 29.700 -0.008 0.000 1.341 169 E HN 0.624 nan 8.360 nan 0.000 0.460 170 V N 1.213 121.117 119.914 -0.016 0.000 2.681 170 V HA 0.165 4.283 4.120 -0.004 0.000 0.306 170 V C 1.540 177.627 176.094 -0.012 0.000 1.077 170 V CA 2.184 64.474 62.300 -0.017 0.000 1.224 170 V CB -0.061 31.753 31.823 -0.015 0.000 0.879 170 V HN 1.019 nan 8.190 nan 0.000 0.494 171 G N 3.636 112.426 108.800 -0.015 0.000 2.217 171 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.246 171 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.246 171 G C 0.447 175.341 174.900 -0.009 0.000 0.990 171 G CA 0.153 45.246 45.100 -0.011 0.000 0.627 171 G HN 0.791 nan 8.290 nan 0.000 0.522 172 S N 1.154 116.848 115.700 -0.009 0.000 2.568 172 S HA 0.411 4.879 4.470 -0.004 0.000 0.282 172 S C 0.513 175.098 174.600 -0.024 0.000 1.338 172 S CA 0.308 58.507 58.200 -0.002 0.000 1.045 172 S CB 0.867 64.067 63.200 0.001 0.000 0.873 172 S HN 0.477 nan 8.310 nan 0.000 0.516 173 K N 2.011 122.403 120.400 -0.013 0.000 2.138 173 K HA 0.560 4.877 4.320 -0.004 0.000 0.263 173 K C -0.736 175.792 176.600 -0.121 0.000 0.965 173 K CA -0.362 55.860 56.287 -0.108 0.000 0.868 173 K CB 1.233 33.673 32.500 -0.099 0.000 1.083 173 K HN 0.471 nan 8.250 nan 0.000 0.443 174 I N 2.936 123.344 120.570 -0.271 0.000 2.465 174 I HA 0.299 4.467 4.170 -0.004 0.000 0.291 174 I C -1.107 174.805 176.117 -0.342 0.000 1.014 174 I CA -0.974 60.228 61.300 -0.163 0.000 1.093 174 I CB 1.159 39.107 38.000 -0.087 0.000 1.267 174 I HN 0.467 nan 8.210 nan 0.000 0.431 175 Y N 4.733 125.042 120.300 0.014 0.000 2.377 175 Y HA 0.658 5.206 4.550 -0.004 0.000 0.339 175 Y C -0.169 175.744 175.900 0.022 0.000 1.011 175 Y CA -0.832 57.279 58.100 0.019 0.000 1.093 175 Y CB 2.069 40.543 38.460 0.022 0.000 1.201 175 Y HN 0.133 nan 8.280 nan 0.000 0.455 176 V N 2.071 122.072 119.914 0.146 0.000 2.709 176 V HA 0.349 4.466 4.120 -0.004 0.000 0.308 176 V C -0.915 175.242 176.094 0.105 0.000 1.062 176 V CA -1.219 61.142 62.300 0.101 0.000 0.901 176 V CB 1.742 33.599 31.823 0.057 0.000 1.003 176 V HN 0.828 nan 8.190 nan 0.000 0.425 177 D N 3.721 124.178 120.400 0.096 0.000 3.729 177 D HA -0.171 4.467 4.640 -0.004 0.000 0.242 177 D C 0.372 176.724 176.300 0.087 0.000 1.091 177 D CA 1.337 55.389 54.000 0.087 0.000 1.096 177 D CB -0.857 39.986 40.800 0.073 0.000 0.901 177 D HN 1.073 nan 8.370 nan 0.000 0.416 178 D N 1.683 122.134 120.400 0.085 0.000 2.751 178 D HA -0.170 4.467 4.640 -0.004 0.000 0.233 178 D C 1.128 177.467 176.300 0.066 0.000 1.149 178 D CA 3.003 57.044 54.000 0.068 0.000 0.682 178 D CB -1.227 39.606 40.800 0.056 0.000 1.068 178 D HN 1.494 nan 8.370 nan 0.000 0.429 179 G N -1.448 107.413 108.800 0.103 0.000 2.168 179 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.257 179 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.257 179 G C 1.095 176.104 174.900 0.182 0.000 0.997 179 G CA 0.607 45.792 45.100 0.142 0.000 0.708 179 G HN 0.575 nan 8.290 nan 0.000 0.520 180 L N -0.806 120.496 121.223 0.132 0.000 2.270 180 L HA 0.349 4.687 4.340 -0.004 0.000 0.210 180 L C 1.530 178.462 176.870 0.104 0.000 1.104 180 L CA 0.558 55.461 54.840 0.104 0.000 0.804 180 L CB 0.003 42.105 42.059 0.071 0.000 0.937 180 L HN 0.272 nan 8.230 nan 0.000 0.450 181 I N 0.032 120.664 120.570 0.103 0.000 2.359 181 I HA 0.186 4.353 4.170 -0.004 0.000 0.294 181 I C -0.051 176.085 176.117 0.031 0.000 0.987 181 I CA -0.233 61.101 61.300 0.058 0.000 1.225 181 I CB 1.688 39.710 38.000 0.037 0.000 1.366 181 I HN 0.028 nan 8.210 nan 0.000 0.466 182 S N 7.071 122.737 115.700 -0.056 0.000 2.521 182 S HA 0.830 5.297 4.470 -0.004 0.000 0.295 182 S C -0.899 173.570 174.600 -0.219 0.000 1.098 182 S CA -0.864 57.172 58.200 -0.273 0.000 0.999 182 S CB 1.767 64.783 63.200 -0.306 0.000 1.034 182 S HN 0.464 nan 8.310 nan 0.000 0.483 183 L N 1.665 122.718 121.223 -0.283 0.000 2.341 183 L HA 0.659 4.996 4.340 -0.004 0.000 0.267 183 L C -0.395 176.365 176.870 -0.183 0.000 1.009 183 L CA -0.794 53.942 54.840 -0.174 0.000 0.819 183 L CB 2.084 44.068 42.059 -0.126 0.000 1.323 183 L HN 0.765 nan 8.230 nan 0.000 0.425 184 Q N 1.038 120.770 119.800 -0.114 0.000 2.330 184 Q HA 0.458 4.795 4.340 -0.004 0.000 0.269 184 Q C -1.353 174.610 176.000 -0.063 0.000 1.022 184 Q CA -0.708 55.042 55.803 -0.087 0.000 0.796 184 Q CB 2.318 31.018 28.738 -0.064 0.000 1.271 184 Q HN 0.474 nan 8.270 nan 0.000 0.450 185 V N 5.428 125.309 119.914 -0.055 0.000 2.485 185 V HA -0.017 4.101 4.120 -0.004 0.000 0.287 185 V C 0.724 176.797 176.094 -0.035 0.000 1.022 185 V CA 0.389 62.663 62.300 -0.044 0.000 1.067 185 V CB 0.734 32.534 31.823 -0.038 0.000 0.967 185 V HN 0.831 nan 8.190 nan 0.000 0.479 186 K N 3.044 123.424 120.400 -0.033 0.000 2.287 186 K HA 0.238 4.555 4.320 -0.004 0.000 0.199 186 K C 0.319 176.904 176.600 -0.025 0.000 1.061 186 K CA 0.602 56.873 56.287 -0.027 0.000 0.976 186 K CB 0.462 32.947 32.500 -0.026 0.000 0.898 186 K HN 0.707 nan 8.250 nan 0.000 0.492 187 Q N 0.333 120.116 119.800 -0.028 0.000 2.305 187 Q HA 0.329 4.666 4.340 -0.004 0.000 0.271 187 Q C -1.087 174.894 176.000 -0.032 0.000 1.046 187 Q CA -0.441 55.346 55.803 -0.027 0.000 0.798 187 Q CB 2.894 31.616 28.738 -0.026 0.000 1.286 187 Q HN -0.204 nan 8.270 nan 0.000 0.435 188 K N 1.448 121.830 120.400 -0.031 0.000 2.240 188 K HA 0.494 4.812 4.320 -0.004 0.000 0.271 188 K C -0.128 176.452 176.600 -0.034 0.000 1.018 188 K CA -0.280 55.986 56.287 -0.036 0.000 0.874 188 K CB 1.481 33.960 32.500 -0.034 0.000 1.098 188 K HN 0.795 nan 8.250 nan 0.000 0.458 189 G N 0.871 109.648 108.800 -0.038 0.000 2.537 189 G HA2 0.365 4.323 3.960 -0.004 0.000 0.297 189 G HA3 0.365 4.323 3.960 -0.004 0.000 0.297 189 G C 0.701 175.578 174.900 -0.038 0.000 1.310 189 G CA -0.217 44.863 45.100 -0.034 0.000 1.027 189 G HN 0.576 nan 8.290 nan 0.000 0.505 190 A N -2.006 120.795 122.820 -0.032 0.000 1.975 190 A HA 0.377 4.695 4.320 -0.004 0.000 0.215 190 A C 1.778 179.337 177.584 -0.042 0.000 1.170 190 A CA 2.038 54.054 52.037 -0.034 0.000 0.656 190 A CB -0.322 18.664 19.000 -0.023 0.000 0.821 190 A HN 0.968 nan 8.150 nan 0.000 0.449 191 D N -3.227 117.151 120.400 -0.037 0.000 2.563 191 D HA 0.499 5.136 4.640 -0.004 0.000 0.237 191 D C -0.263 176.009 176.300 -0.046 0.000 1.282 191 D CA 0.466 54.443 54.000 -0.039 0.000 0.816 191 D CB -0.393 40.401 40.800 -0.011 0.000 1.066 191 D HN 1.039 nan 8.370 nan 0.000 0.501 192 F N -0.434 119.484 119.950 -0.055 0.000 2.713 192 F HA 0.790 5.314 4.527 -0.004 0.000 0.311 192 F C -1.966 173.797 175.800 -0.062 0.000 1.141 192 F CA -1.395 56.569 58.000 -0.061 0.000 0.939 192 F CB 1.202 40.170 39.000 -0.052 0.000 1.325 192 F HN 0.132 nan 8.300 nan 0.000 0.453 193 L N 1.778 122.961 121.223 -0.065 0.000 2.401 193 L HA 0.805 5.143 4.340 -0.004 0.000 0.266 193 L C -0.865 175.972 176.870 -0.054 0.000 0.991 193 L CA -1.493 53.312 54.840 -0.058 0.000 0.818 193 L CB 1.808 43.829 42.059 -0.062 0.000 1.321 193 L HN 0.673 nan 8.230 nan 0.000 0.413 194 V N 0.763 120.649 119.914 -0.046 0.000 2.398 194 V HA 0.658 4.776 4.120 -0.004 0.000 0.286 194 V C 0.212 176.281 176.094 -0.042 0.000 1.026 194 V CA -0.347 61.928 62.300 -0.043 0.000 0.868 194 V CB 1.699 33.500 31.823 -0.036 0.000 0.982 194 V HN 0.930 nan 8.190 nan 0.000 0.443 195 T N 0.929 115.458 114.554 -0.043 0.000 2.916 195 T HA 0.879 5.227 4.350 -0.004 0.000 0.292 195 T C -0.453 174.223 174.700 -0.041 0.000 1.064 195 T CA -0.199 61.873 62.100 -0.046 0.000 1.011 195 T CB 2.066 70.900 68.868 -0.056 0.000 1.152 195 T HN 0.894 nan 8.240 nan 0.000 0.510 196 E N 0.853 121.027 120.200 -0.043 0.000 2.183 196 E HA 0.617 4.964 4.350 -0.004 0.000 0.271 196 E C -0.274 176.299 176.600 -0.045 0.000 0.919 196 E CA -1.084 55.294 56.400 -0.037 0.000 0.781 196 E CB 1.377 31.058 29.700 -0.031 0.000 1.140 196 E HN 0.834 nan 8.360 nan 0.000 0.402 197 V N 3.585 123.477 119.914 -0.036 0.000 2.479 197 V HA 0.099 4.216 4.120 -0.004 0.000 0.281 197 V C 0.961 177.035 176.094 -0.034 0.000 1.031 197 V CA 0.277 62.555 62.300 -0.037 0.000 1.038 197 V CB 0.516 32.325 31.823 -0.022 0.000 0.981 197 V HN 0.985 nan 8.190 nan 0.000 0.478 198 E N 3.249 123.422 120.200 -0.046 0.000 2.057 198 E HA 0.071 4.418 4.350 -0.004 0.000 0.191 198 E C 0.081 176.673 176.600 -0.014 0.000 0.959 198 E CA 0.478 56.859 56.400 -0.032 0.000 0.828 198 E CB 0.228 29.901 29.700 -0.046 0.000 0.800 198 E HN 0.716 nan 8.360 nan 0.000 0.460 199 N N 0.700 119.393 118.700 -0.012 0.000 2.469 199 N HA 0.280 5.017 4.740 -0.004 0.000 0.253 199 N C -0.384 175.130 175.510 0.007 0.000 0.970 199 N CA -0.320 52.736 53.050 0.010 0.000 0.940 199 N CB 1.941 40.450 38.487 0.037 0.000 1.128 199 N HN 0.098 nan 8.380 nan 0.000 0.503 200 G N 0.411 109.216 108.800 0.009 0.000 2.531 200 G HA2 0.795 4.752 3.960 -0.004 0.000 0.281 200 G HA3 0.795 4.752 3.960 -0.004 0.000 0.281 200 G C 0.083 174.994 174.900 0.018 0.000 1.382 200 G CA -0.110 44.996 45.100 0.010 0.000 1.045 200 G HN 0.715 nan 8.290 nan 0.000 0.533 201 G N -2.136 106.675 108.800 0.018 0.000 2.357 201 G HA2 0.367 4.325 3.960 -0.004 0.000 0.289 201 G HA3 0.367 4.325 3.960 -0.004 0.000 0.289 201 G C -0.653 174.261 174.900 0.023 0.000 1.302 201 G CA -0.110 45.004 45.100 0.022 0.000 0.936 201 G HN 1.085 nan 8.290 nan 0.000 0.513 202 S N -0.201 115.514 115.700 0.025 0.000 2.499 202 S HA 0.505 4.972 4.470 -0.004 0.000 0.275 202 S C -0.100 174.518 174.600 0.031 0.000 1.257 202 S CA -0.254 57.961 58.200 0.026 0.000 1.050 202 S CB 1.282 64.497 63.200 0.025 0.000 0.937 202 S HN 1.051 nan 8.310 nan 0.000 0.490 203 L N 4.371 125.612 121.223 0.031 0.000 2.287 203 L HA 0.757 5.095 4.340 -0.004 0.000 0.287 203 L C 0.392 177.286 176.870 0.040 0.000 1.022 203 L CA 0.160 55.022 54.840 0.038 0.000 0.814 203 L CB 0.533 42.614 42.059 0.036 0.000 1.217 203 L HN 0.681 nan 8.230 nan 0.000 0.420 204 G N 2.598 111.425 108.800 0.045 0.000 2.795 204 G HA2 0.529 4.486 3.960 -0.004 0.000 0.267 204 G HA3 0.529 4.486 3.960 -0.004 0.000 0.267 204 G C -0.994 173.940 174.900 0.057 0.000 1.362 204 G CA -0.693 44.434 45.100 0.044 0.000 1.048 204 G HN 0.600 nan 8.290 nan 0.000 0.547 205 S N -0.097 115.636 115.700 0.055 0.000 2.562 205 S HA 0.366 4.833 4.470 -0.004 0.000 0.275 205 S C -0.115 174.535 174.600 0.085 0.000 1.281 205 S CA -0.441 57.800 58.200 0.069 0.000 1.045 205 S CB 1.040 64.271 63.200 0.052 0.000 0.962 205 S HN 0.549 nan 8.310 nan 0.000 0.503 206 K N 0.668 121.137 120.400 0.115 0.000 3.257 206 K HA -0.144 4.173 4.320 -0.004 0.000 0.270 206 K C -0.729 175.946 176.600 0.125 0.000 0.984 206 K CA 0.492 56.861 56.287 0.135 0.000 0.739 206 K CB -0.981 31.598 32.500 0.132 0.000 1.351 206 K HN 0.339 nan 8.250 nan 0.000 0.463 207 K N 0.348 120.814 120.400 0.111 0.000 2.098 207 K HA 0.325 4.643 4.320 -0.004 0.000 0.258 207 K C 0.818 177.476 176.600 0.097 0.000 0.973 207 K CA -0.277 56.071 56.287 0.101 0.000 0.898 207 K CB 1.312 33.864 32.500 0.085 0.000 1.057 207 K HN 0.321 nan 8.250 nan 0.000 0.447 208 G N 0.423 109.284 108.800 0.102 0.000 2.442 208 G HA2 0.374 4.331 3.960 -0.004 0.000 0.249 208 G HA3 0.374 4.331 3.960 -0.004 0.000 0.249 208 G C -0.575 174.375 174.900 0.084 0.000 1.263 208 G CA -0.360 44.797 45.100 0.096 0.000 0.846 208 G HN 0.218 nan 8.290 nan 0.000 0.555 209 V N 2.364 122.315 119.914 0.062 0.000 2.604 209 V HA 0.429 4.546 4.120 -0.004 0.000 0.305 209 V C -0.468 175.659 176.094 0.055 0.000 1.043 209 V CA -1.033 61.303 62.300 0.061 0.000 0.888 209 V CB 2.106 33.947 31.823 0.030 0.000 0.995 209 V HN 0.799 nan 8.190 nan 0.000 0.429 210 N N 3.138 121.902 118.700 0.107 0.000 2.238 210 N HA 0.741 5.479 4.740 -0.004 0.000 0.302 210 N C -1.201 174.400 175.510 0.152 0.000 1.072 210 N CA -0.620 52.491 53.050 0.102 0.000 0.792 210 N CB 2.251 40.803 38.487 0.108 0.000 1.425 210 N HN 0.575 nan 8.380 nan 0.000 0.478 211 L N 2.468 123.750 121.223 0.098 0.000 2.495 211 L HA 0.415 4.752 4.340 -0.004 0.000 0.248 211 L C -1.852 175.081 176.870 0.105 0.000 1.229 211 L CA -1.348 53.561 54.840 0.115 0.000 0.942 211 L CB 1.333 43.441 42.059 0.082 0.000 1.242 211 L HN 0.395 nan 8.230 nan 0.000 0.484 212 P HA -0.138 nan 4.420 nan 0.000 0.218 212 P C 1.655 179.009 177.300 0.091 0.000 1.148 212 P CA 1.088 64.243 63.100 0.092 0.000 0.822 212 P CB 0.350 32.092 31.700 0.069 0.000 0.784 213 G N -0.775 108.084 108.800 0.098 0.000 2.448 213 G HA2 0.065 4.022 3.960 -0.004 0.000 0.218 213 G HA3 0.065 4.022 3.960 -0.004 0.000 0.218 213 G C 0.637 175.568 174.900 0.052 0.000 1.135 213 G CA 0.533 45.676 45.100 0.072 0.000 0.784 213 G HN 0.470 nan 8.290 nan 0.000 0.543 214 A N -0.204 122.648 122.820 0.054 0.000 2.293 214 A HA 0.757 5.075 4.320 -0.004 0.000 0.302 214 A C 0.287 177.890 177.584 0.033 0.000 1.119 214 A CA 0.125 52.189 52.037 0.045 0.000 0.823 214 A CB 1.122 20.161 19.000 0.064 0.000 1.097 214 A HN 0.832 nan 8.150 nan 0.000 0.491 215 A N 2.079 124.916 122.820 0.029 0.000 2.774 215 A HA 0.521 4.839 4.320 -0.004 0.000 0.326 215 A C 0.010 177.611 177.584 0.028 0.000 1.478 215 A CA -0.350 51.696 52.037 0.016 0.000 1.099 215 A CB -0.725 18.280 19.000 0.010 0.000 1.148 215 A HN 0.851 nan 8.150 nan 0.000 0.519 216 V N 1.843 121.753 119.914 -0.007 0.000 2.599 216 V HA 0.271 4.389 4.120 -0.004 0.000 0.300 216 V C 1.229 177.290 176.094 -0.055 0.000 1.034 216 V CA 1.471 63.736 62.300 -0.058 0.000 1.115 216 V CB 0.777 32.449 31.823 -0.253 0.000 0.934 216 V HN 0.883 nan 8.190 nan 0.000 0.485 217 D N 5.054 125.469 120.400 0.024 0.000 2.501 217 D HA 0.495 5.133 4.640 -0.004 0.000 0.226 217 D C 0.270 176.577 176.300 0.010 0.000 1.198 217 D CA -0.281 53.744 54.000 0.041 0.000 0.830 217 D CB 0.092 40.954 40.800 0.104 0.000 1.014 217 D HN 0.492 nan 8.370 nan 0.000 0.496 218 L N 0.544 121.703 121.223 -0.106 0.000 2.436 218 L HA 0.424 4.762 4.340 -0.004 0.000 0.265 218 L C -1.703 175.128 176.870 -0.065 0.000 1.168 218 L CA -1.744 53.033 54.840 -0.105 0.000 0.815 218 L CB 0.835 42.747 42.059 -0.246 0.000 1.109 218 L HN 0.106 nan 8.230 nan 0.000 0.462 219 P HA 0.040 nan 4.420 nan 0.000 0.268 219 P C 0.080 177.372 177.300 -0.013 0.000 1.204 219 P CA -0.183 62.911 63.100 -0.011 0.000 0.768 219 P CB 0.901 32.605 31.700 0.006 0.000 0.842 220 A N 3.373 126.193 122.820 0.000 0.000 1.908 220 A HA -0.055 4.262 4.320 -0.004 0.000 0.218 220 A C 0.844 178.446 177.584 0.031 0.000 1.181 220 A CA 1.455 53.502 52.037 0.017 0.000 0.627 220 A CB -0.539 18.470 19.000 0.016 0.000 0.818 220 A HN 0.442 nan 8.150 nan 0.000 0.445 221 V N 1.212 121.142 119.914 0.026 0.000 2.357 221 V HA 0.360 4.477 4.120 -0.004 0.000 0.281 221 V C 0.259 176.371 176.094 0.030 0.000 1.015 221 V CA -0.296 62.023 62.300 0.031 0.000 0.827 221 V CB 0.886 32.726 31.823 0.030 0.000 1.018 221 V HN 0.556 nan 8.190 nan 0.000 0.432 222 S N 2.693 118.413 115.700 0.033 0.000 2.634 222 S HA 0.184 4.651 4.470 -0.004 0.000 0.261 222 S C 1.177 175.801 174.600 0.041 0.000 1.271 222 S CA 0.155 58.375 58.200 0.034 0.000 0.985 222 S CB 1.452 64.672 63.200 0.034 0.000 0.968 222 S HN 0.541 nan 8.310 nan 0.000 0.568 223 E N 0.572 120.797 120.200 0.040 0.000 2.085 223 E HA -0.179 4.168 4.350 -0.004 0.000 0.194 223 E C 2.014 178.647 176.600 0.055 0.000 0.994 223 E CA 1.678 58.104 56.400 0.044 0.000 0.801 223 E CB -0.688 29.036 29.700 0.039 0.000 0.743 223 E HN 0.803 nan 8.360 nan 0.000 0.453 224 K N 0.434 120.868 120.400 0.057 0.000 2.057 224 K HA -0.216 4.102 4.320 -0.004 0.000 0.207 224 K C 1.787 178.445 176.600 0.096 0.000 1.049 224 K CA 1.915 58.246 56.287 0.073 0.000 0.931 224 K CB -0.195 32.347 32.500 0.070 0.000 0.714 224 K HN 0.149 nan 8.250 nan 0.000 0.440 225 D N 0.979 121.424 120.400 0.075 0.000 2.117 225 D HA -0.156 4.482 4.640 -0.004 0.000 0.197 225 D C 2.005 178.337 176.300 0.054 0.000 0.987 225 D CA 1.156 55.193 54.000 0.062 0.000 0.829 225 D CB -0.173 40.656 40.800 0.048 0.000 0.961 225 D HN 0.322 nan 8.370 nan 0.000 0.460 226 I N 0.930 121.535 120.570 0.058 0.000 2.163 226 I HA -0.329 3.839 4.170 -0.004 0.000 0.243 226 I C 2.462 178.631 176.117 0.087 0.000 1.085 226 I CA 1.279 62.613 61.300 0.057 0.000 1.347 226 I CB -0.236 37.796 38.000 0.052 0.000 1.044 226 I HN -0.011 nan 8.210 nan 0.000 0.408 227 Q N 0.397 120.270 119.800 0.121 0.000 2.096 227 Q HA -0.238 4.099 4.340 -0.004 0.000 0.204 227 Q C 1.818 177.992 176.000 0.290 0.000 0.982 227 Q CA 1.781 57.707 55.803 0.206 0.000 0.850 227 Q CB -0.158 28.693 28.738 0.189 0.000 0.901 227 Q HN 0.484 nan 8.270 nan 0.000 0.422 228 D N 0.444 120.985 120.400 0.236 0.000 2.117 228 D HA -0.095 4.543 4.640 -0.004 0.000 0.198 228 D C 1.911 178.178 176.300 -0.054 0.000 0.982 228 D CA 0.863 54.940 54.000 0.128 0.000 0.828 228 D CB -0.117 40.718 40.800 0.058 0.000 0.967 228 D HN 0.194 nan 8.370 nan 0.000 0.464 229 L N 0.579 121.779 121.223 -0.038 0.000 2.046 229 L HA -0.138 4.200 4.340 -0.004 0.000 0.208 229 L C 2.324 179.181 176.870 -0.022 0.000 1.077 229 L CA 0.939 55.740 54.840 -0.064 0.000 0.747 229 L CB -0.242 41.796 42.059 -0.036 0.000 0.896 229 L HN -0.088 nan 8.230 nan 0.000 0.432 230 K N -0.271 120.153 120.400 0.039 0.000 2.097 230 K HA -0.174 4.144 4.320 -0.004 0.000 0.205 230 K C 2.030 178.664 176.600 0.056 0.000 1.050 230 K CA 1.395 57.712 56.287 0.050 0.000 0.938 230 K CB -0.628 31.922 32.500 0.084 0.000 0.718 230 K HN 0.184 nan 8.250 nan 0.000 0.442 231 F N 1.652 121.549 119.950 -0.089 0.000 2.134 231 F HA -0.140 4.385 4.527 -0.004 0.000 0.299 231 F C 2.106 177.816 175.800 -0.150 0.000 1.097 231 F CA 1.850 59.752 58.000 -0.163 0.000 1.264 231 F CB -0.646 38.076 39.000 -0.464 0.000 1.001 231 F HN 0.078 nan 8.300 nan 0.000 0.479 232 G N 0.180 108.902 108.800 -0.130 0.000 2.469 232 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.219 232 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.219 232 G C 1.722 176.497 174.900 -0.207 0.000 1.150 232 G CA 1.401 46.368 45.100 -0.222 0.000 0.763 232 G HN 0.365 nan 8.290 nan 0.000 0.561 233 V N 0.727 120.557 119.914 -0.140 0.000 2.295 233 V HA -0.185 3.932 4.120 -0.004 0.000 0.246 233 V C 2.665 178.681 176.094 -0.129 0.000 1.049 233 V CA 2.304 64.542 62.300 -0.104 0.000 1.024 233 V CB -0.654 31.135 31.823 -0.057 0.000 0.648 233 V HN 0.476 nan 8.190 nan 0.000 0.447 234 E N -0.241 119.865 120.200 -0.156 0.000 2.085 234 E HA -0.241 4.107 4.350 -0.004 0.000 0.194 234 E C 2.148 178.608 176.600 -0.233 0.000 0.994 234 E CA 1.166 57.465 56.400 -0.167 0.000 0.801 234 E CB -0.137 29.469 29.700 -0.156 0.000 0.743 234 E HN 0.539 nan 8.360 nan 0.000 0.453 235 Q N 0.435 120.007 119.800 -0.379 0.000 2.444 235 Q HA -0.053 4.285 4.340 -0.004 0.000 0.206 235 Q C -0.189 175.694 176.000 -0.197 0.000 0.948 235 Q CA 0.406 55.995 55.803 -0.357 0.000 0.946 235 Q CB 0.307 28.689 28.738 -0.594 0.000 1.027 235 Q HN 0.198 nan 8.270 nan 0.000 0.513 236 D N 0.052 120.360 120.400 -0.153 0.000 2.746 236 D HA -0.144 4.493 4.640 -0.004 0.000 0.236 236 D C -0.190 176.063 176.300 -0.079 0.000 1.129 236 D CA 0.593 54.539 54.000 -0.091 0.000 0.691 236 D CB -1.298 39.464 40.800 -0.062 0.000 1.077 236 D HN 0.166 nan 8.370 nan 0.000 0.432 237 V N -2.756 117.095 119.914 -0.105 0.000 3.096 237 V HA 0.260 4.377 4.120 -0.004 0.000 0.306 237 V C 1.423 177.478 176.094 -0.064 0.000 1.088 237 V CA 0.411 62.656 62.300 -0.092 0.000 1.129 237 V CB 1.212 32.957 31.823 -0.130 0.000 1.014 237 V HN 0.051 nan 8.190 nan 0.000 0.486 238 D N 2.211 122.579 120.400 -0.052 0.000 2.271 238 D HA 0.175 4.813 4.640 -0.004 0.000 0.206 238 D C 0.629 176.916 176.300 -0.021 0.000 0.967 238 D CA 1.554 55.545 54.000 -0.016 0.000 0.867 238 D CB 0.476 41.285 40.800 0.016 0.000 0.960 238 D HN 0.830 nan 8.370 nan 0.000 0.509 239 M N -1.592 117.964 119.600 -0.074 0.000 2.643 239 M HA 0.421 4.898 4.480 -0.004 0.000 0.276 239 M C -1.976 174.222 176.300 -0.170 0.000 1.200 239 M CA -0.872 54.389 55.300 -0.065 0.000 0.863 239 M CB 2.734 35.345 32.600 0.018 0.000 1.711 239 M HN -0.428 nan 8.290 nan 0.000 0.492 240 V N 2.421 122.285 119.914 -0.083 0.000 2.495 240 V HA 0.568 4.686 4.120 -0.004 0.000 0.298 240 V C -1.296 174.863 176.094 0.109 0.000 1.031 240 V CA -0.364 61.874 62.300 -0.103 0.000 0.871 240 V CB 1.818 33.601 31.823 -0.066 0.000 0.988 240 V HN 0.668 nan 8.190 nan 0.000 0.432 241 F N 3.523 123.437 119.950 -0.059 0.000 2.350 241 F HA 0.637 5.162 4.527 -0.004 0.000 0.365 241 F C 0.709 176.469 175.800 -0.066 0.000 1.122 241 F CA -1.597 56.368 58.000 -0.057 0.000 1.139 241 F CB 0.875 39.846 39.000 -0.048 0.000 1.220 241 F HN 0.505 nan 8.300 nan 0.000 0.499 242 A N 2.771 125.655 122.820 0.108 0.000 2.310 242 A HA 0.534 4.852 4.320 -0.004 0.000 0.300 242 A C 0.383 177.968 177.584 0.001 0.000 1.269 242 A CA -0.360 51.700 52.037 0.039 0.000 0.909 242 A CB -0.029 18.984 19.000 0.022 0.000 1.144 242 A HN 0.594 nan 8.150 nan 0.000 0.540 243 S N 1.323 117.014 115.700 -0.014 0.000 2.565 243 S HA 0.451 4.918 4.470 -0.004 0.000 0.276 243 S C 0.006 174.596 174.600 -0.016 0.000 1.326 243 S CA -0.041 58.065 58.200 -0.157 0.000 1.045 243 S CB -0.356 62.718 63.200 -0.211 0.000 0.918 243 S HN 0.799 nan 8.310 nan 0.000 0.505 244 F N -0.471 119.477 119.950 -0.003 0.000 3.074 244 F HA -0.166 4.358 4.527 -0.004 0.000 0.289 244 F C 0.268 176.058 175.800 -0.017 0.000 0.863 244 F CA -0.315 57.677 58.000 -0.013 0.000 1.121 244 F CB -1.550 37.435 39.000 -0.024 0.000 1.169 244 F HN 0.412 nan 8.300 nan 0.000 0.570 245 I N 1.363 121.989 120.570 0.093 0.000 2.668 245 I HA -0.034 4.134 4.170 -0.004 0.000 0.285 245 I C 1.487 177.633 176.117 0.047 0.000 1.168 245 I CA 0.800 62.126 61.300 0.044 0.000 1.424 245 I CB 0.816 38.811 38.000 -0.008 0.000 1.377 245 I HN 0.353 nan 8.210 nan 0.000 0.560 246 R N 5.130 125.649 120.500 0.032 0.000 2.279 246 R HA 0.167 4.505 4.340 -0.004 0.000 0.195 246 R C -0.082 176.217 176.300 -0.001 0.000 0.905 246 R CA 0.196 56.313 56.100 0.028 0.000 1.044 246 R CB 0.594 30.909 30.300 0.025 0.000 1.056 246 R HN 0.646 nan 8.270 nan 0.000 0.535 247 K N -2.368 118.012 120.400 -0.033 0.000 2.642 247 K HA 0.433 4.751 4.320 -0.004 0.000 0.290 247 K C -0.143 176.382 176.600 -0.124 0.000 1.006 247 K CA -0.237 56.014 56.287 -0.061 0.000 0.869 247 K CB 0.975 33.452 32.500 -0.039 0.000 1.499 247 K HN -0.157 nan 8.250 nan 0.000 0.403 248 A N 1.148 123.868 122.820 -0.166 0.000 1.908 248 A HA -0.209 4.109 4.320 -0.004 0.000 0.218 248 A C 2.128 179.409 177.584 -0.506 0.000 1.181 248 A CA 2.612 54.445 52.037 -0.340 0.000 0.627 248 A CB -1.209 17.624 19.000 -0.277 0.000 0.818 248 A HN 0.896 nan 8.150 nan 0.000 0.445 249 S N 0.205 115.771 115.700 -0.224 0.000 2.419 249 S HA -0.205 4.262 4.470 -0.004 0.000 0.235 249 S C 1.315 175.872 174.600 -0.071 0.000 1.019 249 S CA 1.520 59.673 58.200 -0.077 0.000 0.982 249 S CB -0.539 62.679 63.200 0.030 0.000 0.789 249 S HN 0.537 nan 8.310 nan 0.000 0.490 250 D N 1.667 122.012 120.400 -0.091 0.000 2.117 250 D HA -0.021 4.616 4.640 -0.004 0.000 0.198 250 D C 2.135 178.400 176.300 -0.059 0.000 0.982 250 D CA 1.094 55.066 54.000 -0.047 0.000 0.828 250 D CB -0.565 40.216 40.800 -0.031 0.000 0.967 250 D HN 0.383 nan 8.370 nan 0.000 0.464 251 V N 1.376 121.206 119.914 -0.141 0.000 2.343 251 V HA -0.222 3.896 4.120 -0.004 0.000 0.247 251 V C 2.206 178.282 176.094 -0.031 0.000 1.051 251 V CA 1.500 63.729 62.300 -0.119 0.000 1.036 251 V CB -0.632 31.073 31.823 -0.197 0.000 0.654 251 V HN 0.260 nan 8.190 nan 0.000 0.451 252 H N 0.603 119.667 119.070 -0.009 0.000 2.387 252 H HA -0.111 4.442 4.556 -0.004 0.000 0.299 252 H C 2.365 177.692 175.328 -0.002 0.000 1.090 252 H CA 1.619 57.663 56.048 -0.006 0.000 1.332 252 H CB -0.229 29.529 29.762 -0.006 0.000 1.386 252 H HN 0.580 nan 8.280 nan 0.000 0.516 253 E N 0.118 120.382 120.200 0.106 0.000 2.106 253 E HA -0.087 4.261 4.350 -0.004 0.000 0.192 253 E C 2.386 179.013 176.600 0.045 0.000 0.984 253 E CA 0.949 57.387 56.400 0.063 0.000 0.806 253 E CB 0.106 29.831 29.700 0.043 0.000 0.750 253 E HN 0.148 nan 8.360 nan 0.000 0.458 254 V N 1.192 121.127 119.914 0.035 0.000 2.295 254 V HA -0.250 3.867 4.120 -0.004 0.000 0.246 254 V C 2.387 178.497 176.094 0.027 0.000 1.049 254 V CA 1.930 64.244 62.300 0.023 0.000 1.024 254 V CB -0.424 31.406 31.823 0.012 0.000 0.648 254 V HN 0.121 nan 8.190 nan 0.000 0.447 255 R N 0.774 121.301 120.500 0.045 0.000 2.096 255 R HA -0.180 4.157 4.340 -0.004 0.000 0.235 255 R C 2.257 178.577 176.300 0.033 0.000 1.127 255 R CA 1.904 58.030 56.100 0.044 0.000 0.968 255 R CB -0.434 29.912 30.300 0.076 0.000 0.861 255 R HN 0.528 nan 8.270 nan 0.000 0.440 256 K N -0.552 119.871 120.400 0.039 0.000 2.057 256 K HA -0.073 4.245 4.320 -0.004 0.000 0.206 256 K C 1.691 178.304 176.600 0.020 0.000 1.050 256 K CA 1.500 57.803 56.287 0.027 0.000 0.935 256 K CB 0.054 32.572 32.500 0.031 0.000 0.715 256 K HN 0.084 nan 8.250 nan 0.000 0.439 257 V N 1.795 121.722 119.914 0.021 0.000 2.358 257 V HA -0.235 3.882 4.120 -0.004 0.000 0.246 257 V C 2.270 178.371 176.094 0.010 0.000 1.047 257 V CA 1.543 63.854 62.300 0.018 0.000 1.035 257 V CB -0.380 31.454 31.823 0.018 0.000 0.658 257 V HN 0.322 nan 8.190 nan 0.000 0.452 258 L N -0.049 121.177 121.223 0.004 0.000 2.127 258 L HA 0.071 4.409 4.340 -0.004 0.000 0.211 258 L C 1.621 178.491 176.870 -0.000 0.000 1.089 258 L CA 1.080 55.917 54.840 -0.004 0.000 0.757 258 L CB -1.313 40.741 42.059 -0.008 0.000 0.899 258 L HN 0.579 nan 8.230 nan 0.000 0.434 259 G N -0.015 108.788 108.800 0.006 0.000 2.641 259 G HA2 -0.398 3.560 3.960 -0.004 0.000 0.254 259 G HA3 -0.398 3.560 3.960 -0.004 0.000 0.254 259 G C 0.531 175.433 174.900 0.003 0.000 1.315 259 G CA 0.399 45.502 45.100 0.005 0.000 0.907 259 G HN 0.124 nan 8.290 nan 0.000 0.572 260 E N -0.125 120.077 120.200 0.002 0.000 2.077 260 E HA -0.134 4.214 4.350 -0.004 0.000 0.193 260 E C 3.253 179.853 176.600 0.000 0.000 0.989 260 E CA 2.918 59.319 56.400 0.002 0.000 0.800 260 E CB -0.784 28.917 29.700 0.002 0.000 0.746 260 E HN 1.522 nan 8.360 nan 0.000 0.452 261 K N -0.201 120.198 120.400 -0.002 0.000 2.097 261 K HA 0.034 4.351 4.320 -0.004 0.000 0.206 261 K C 2.166 178.760 176.600 -0.009 0.000 1.049 261 K CA 1.610 57.894 56.287 -0.006 0.000 0.933 261 K CB -1.175 31.321 32.500 -0.007 0.000 0.717 261 K HN 0.427 nan 8.250 nan 0.000 0.442 262 G N 1.200 109.994 108.800 -0.009 0.000 3.609 262 G HA2 0.144 4.101 3.960 -0.004 0.000 0.280 262 G HA3 0.144 4.101 3.960 -0.004 0.000 0.280 262 G C 1.138 176.036 174.900 -0.004 0.000 1.155 262 G CA 0.485 45.577 45.100 -0.013 0.000 0.876 262 G HN 0.695 nan 8.290 nan 0.000 0.535 263 K N -0.303 120.098 120.400 0.002 0.000 2.283 263 K HA 0.007 4.324 4.320 -0.004 0.000 0.202 263 K C 1.200 177.810 176.600 0.016 0.000 1.048 263 K CA 0.804 57.097 56.287 0.009 0.000 0.948 263 K CB 0.003 32.508 32.500 0.009 0.000 0.742 263 K HN 0.037 nan 8.250 nan 0.000 0.458 264 N N 0.930 119.639 118.700 0.015 0.000 2.336 264 N HA 0.136 4.874 4.740 -0.004 0.000 0.189 264 N C 0.141 175.667 175.510 0.026 0.000 1.113 264 N CA 0.179 53.245 53.050 0.026 0.000 0.858 264 N CB 0.178 38.680 38.487 0.026 0.000 0.970 264 N HN 0.228 nan 8.380 nan 0.000 0.471 265 I N 2.024 122.601 120.570 0.012 0.000 2.533 265 I HA -0.034 4.134 4.170 -0.004 0.000 0.284 265 I C 0.406 176.534 176.117 0.017 0.000 1.109 265 I CA -0.097 61.206 61.300 0.004 0.000 1.412 265 I CB 0.457 38.446 38.000 -0.019 0.000 1.396 265 I HN -0.329 nan 8.210 nan 0.000 0.543 266 K N 7.581 127.999 120.400 0.028 0.000 2.249 266 K HA 0.452 4.770 4.320 -0.004 0.000 0.280 266 K C -0.391 176.234 176.600 0.042 0.000 1.033 266 K CA -0.223 56.088 56.287 0.041 0.000 0.946 266 K CB 1.096 33.630 32.500 0.055 0.000 1.005 266 K HN 0.497 nan 8.250 nan 0.000 0.469 267 I N 4.649 125.241 120.570 0.037 0.000 2.328 267 I HA 0.185 4.353 4.170 -0.004 0.000 0.287 267 I C -0.201 175.939 176.117 0.038 0.000 1.012 267 I CA -0.751 60.572 61.300 0.038 0.000 1.195 267 I CB 0.836 38.847 38.000 0.019 0.000 1.350 267 I HN 0.182 nan 8.210 nan 0.000 0.464 268 I N 5.268 125.890 120.570 0.086 0.000 2.330 268 I HA 0.248 4.416 4.170 -0.004 0.000 0.289 268 I C 0.399 176.518 176.117 0.004 0.000 1.001 268 I CA -0.257 61.063 61.300 0.034 0.000 1.193 268 I CB 1.164 39.192 38.000 0.047 0.000 1.345 268 I HN 0.427 nan 8.210 nan 0.000 0.461 269 S N 6.393 122.066 115.700 -0.045 0.000 2.513 269 S HA 0.340 4.807 4.470 -0.004 0.000 0.276 269 S C 0.196 174.758 174.600 -0.063 0.000 1.254 269 S CA -0.641 57.529 58.200 -0.049 0.000 1.053 269 S CB 0.841 63.996 63.200 -0.076 0.000 0.958 269 S HN 0.358 nan 8.310 nan 0.000 0.491 270 K N 2.808 123.168 120.400 -0.067 0.000 2.248 270 K HA 0.365 4.683 4.320 -0.004 0.000 0.281 270 K C -0.686 175.873 176.600 -0.068 0.000 1.054 270 K CA -0.453 55.773 56.287 -0.101 0.000 0.903 270 K CB 0.646 33.054 32.500 -0.154 0.000 1.077 270 K HN 0.405 nan 8.250 nan 0.000 0.474 271 I N 4.204 124.753 120.570 -0.035 0.000 2.307 271 I HA 0.081 4.248 4.170 -0.004 0.000 0.289 271 I C 0.657 176.760 176.117 -0.024 0.000 1.021 271 I CA 0.023 61.331 61.300 0.014 0.000 1.224 271 I CB 0.708 38.763 38.000 0.092 0.000 1.376 271 I HN 0.800 nan 8.210 nan 0.000 0.470 272 E N 4.324 124.520 120.200 -0.007 0.000 2.862 272 E HA 0.184 4.532 4.350 -0.004 0.000 0.204 272 E C -0.632 176.013 176.600 0.074 0.000 0.966 272 E CA -0.525 55.868 56.400 -0.012 0.000 1.257 272 E CB 0.320 29.947 29.700 -0.122 0.000 1.053 272 E HN 0.665 nan 8.360 nan 0.000 0.487 273 N N -0.832 117.920 118.700 0.086 0.000 2.934 273 N HA 0.103 4.841 4.740 -0.004 0.000 0.253 273 N C 0.196 175.775 175.510 0.115 0.000 1.466 273 N CA -0.767 52.346 53.050 0.105 0.000 0.858 273 N CB 0.488 39.061 38.487 0.142 0.000 1.459 273 N HN -0.132 nan 8.380 nan 0.000 0.532 274 H N -0.161 118.918 119.070 0.015 0.000 2.353 274 H HA 0.007 4.560 4.556 -0.004 0.000 0.300 274 H C 1.126 176.461 175.328 0.012 0.000 1.090 274 H CA 2.118 58.168 56.048 0.003 0.000 1.327 274 H CB 0.205 29.965 29.762 -0.003 0.000 1.383 274 H HN 0.824 nan 8.280 nan 0.000 0.508 275 E N -0.519 119.771 120.200 0.151 0.000 2.077 275 E HA -0.117 4.230 4.350 -0.004 0.000 0.193 275 E C 2.363 179.014 176.600 0.085 0.000 0.989 275 E CA 0.848 57.285 56.400 0.063 0.000 0.800 275 E CB -0.296 29.420 29.700 0.026 0.000 0.746 275 E HN 0.582 nan 8.360 nan 0.000 0.452 276 G N 0.569 109.429 108.800 0.100 0.000 2.440 276 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.218 276 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.218 276 G C 1.639 176.633 174.900 0.157 0.000 1.154 276 G CA 1.097 46.260 45.100 0.105 0.000 0.767 276 G HN 0.234 nan 8.290 nan 0.000 0.552 277 V N 0.551 120.551 119.914 0.143 0.000 2.358 277 V HA -0.155 3.963 4.120 -0.004 0.000 0.246 277 V C 2.903 179.085 176.094 0.145 0.000 1.047 277 V CA 1.992 64.365 62.300 0.121 0.000 1.035 277 V CB -0.502 31.346 31.823 0.041 0.000 0.658 277 V HN 0.308 nan 8.190 nan 0.000 0.452 278 R N 0.108 120.696 120.500 0.146 0.000 2.081 278 R HA -0.071 4.267 4.340 -0.004 0.000 0.235 278 R C 1.921 178.273 176.300 0.086 0.000 1.131 278 R CA 1.261 57.418 56.100 0.095 0.000 0.960 278 R CB -0.222 30.098 30.300 0.033 0.000 0.856 278 R HN 0.452 nan 8.270 nan 0.000 0.436 279 R N -0.173 120.378 120.500 0.086 0.000 2.480 279 R HA 0.059 4.396 4.340 -0.004 0.000 0.277 279 R C 0.964 177.303 176.300 0.064 0.000 1.008 279 R CA -0.281 55.851 56.100 0.053 0.000 1.090 279 R CB 0.014 30.323 30.300 0.014 0.000 1.234 279 R HN 0.148 nan 8.270 nan 0.000 0.549 280 F N 2.062 122.002 119.950 -0.016 0.000 2.126 280 F HA -0.256 4.268 4.527 -0.004 0.000 0.299 280 F C 1.522 177.307 175.800 -0.026 0.000 1.096 280 F CA 1.817 59.803 58.000 -0.024 0.000 1.255 280 F CB 0.195 39.179 39.000 -0.027 0.000 0.997 280 F HN 0.032 nan 8.300 nan 0.000 0.479 281 D N 0.240 120.665 120.400 0.041 0.000 2.117 281 D HA -0.218 4.419 4.640 -0.004 0.000 0.197 281 D C 2.158 178.373 176.300 -0.142 0.000 0.987 281 D CA 1.769 55.742 54.000 -0.045 0.000 0.829 281 D CB -0.537 40.292 40.800 0.049 0.000 0.961 281 D HN 0.685 nan 8.370 nan 0.000 0.460 282 E N 0.633 120.770 120.200 -0.104 0.000 2.152 282 E HA -0.097 4.251 4.350 -0.004 0.000 0.192 282 E C 2.255 178.756 176.600 -0.165 0.000 0.983 282 E CA 0.541 56.882 56.400 -0.098 0.000 0.818 282 E CB -0.435 29.230 29.700 -0.058 0.000 0.758 282 E HN 0.238 nan 8.360 nan 0.000 0.467 283 I N 0.768 121.201 120.570 -0.228 0.000 2.179 283 I HA -0.228 3.940 4.170 -0.004 0.000 0.242 283 I C 2.528 178.441 176.117 -0.340 0.000 1.088 283 I CA 0.727 61.861 61.300 -0.277 0.000 1.357 283 I CB -0.216 37.622 38.000 -0.271 0.000 1.051 283 I HN 0.179 nan 8.210 nan 0.000 0.409 284 L N 1.170 122.081 121.223 -0.520 0.000 2.046 284 L HA -0.216 4.121 4.340 -0.004 0.000 0.208 284 L C 2.410 179.150 176.870 -0.217 0.000 1.077 284 L CA 1.951 56.515 54.840 -0.460 0.000 0.747 284 L CB -0.641 41.046 42.059 -0.621 0.000 0.896 284 L HN 0.190 nan 8.230 nan 0.000 0.432 285 E N 0.066 120.168 120.200 -0.164 0.000 2.118 285 E HA -0.183 4.165 4.350 -0.004 0.000 0.195 285 E C 1.935 178.512 176.600 -0.040 0.000 0.992 285 E CA 1.582 57.938 56.400 -0.073 0.000 0.804 285 E CB -0.330 29.343 29.700 -0.045 0.000 0.741 285 E HN 0.536 nan 8.360 nan 0.000 0.458 286 A N -0.340 122.443 122.820 -0.061 0.000 2.169 286 A HA 0.200 4.518 4.320 -0.004 0.000 0.212 286 A C 0.980 178.549 177.584 -0.025 0.000 1.153 286 A CA 0.396 52.429 52.037 -0.007 0.000 0.756 286 A CB 0.101 19.021 19.000 -0.132 0.000 0.813 286 A HN 0.185 nan 8.150 nan 0.000 0.471 287 S N -0.399 115.260 115.700 -0.069 0.000 2.718 287 S HA 0.366 4.833 4.470 -0.004 0.000 0.300 287 S C -0.160 174.417 174.600 -0.038 0.000 1.117 287 S CA -0.604 57.560 58.200 -0.060 0.000 1.002 287 S CB 1.215 64.352 63.200 -0.105 0.000 1.092 287 S HN 0.354 nan 8.310 nan 0.000 0.542 288 D N 0.367 120.753 120.400 -0.023 0.000 2.354 288 D HA 0.296 4.933 4.640 -0.004 0.000 0.209 288 D C 0.781 177.053 176.300 -0.048 0.000 1.015 288 D CA 0.486 54.478 54.000 -0.012 0.000 0.867 288 D CB 0.580 41.388 40.800 0.013 0.000 0.933 288 D HN 0.644 nan 8.370 nan 0.000 0.520 289 G N -0.035 108.726 108.800 -0.065 0.000 2.342 289 G HA2 0.402 4.360 3.960 -0.004 0.000 0.297 289 G HA3 0.402 4.360 3.960 -0.004 0.000 0.297 289 G C -1.946 172.902 174.900 -0.087 0.000 1.313 289 G CA -0.633 44.413 45.100 -0.091 0.000 0.830 289 G HN -0.073 nan 8.290 nan 0.000 0.506 290 I N 0.538 121.057 120.570 -0.085 0.000 2.686 290 I HA 0.543 4.711 4.170 -0.004 0.000 0.295 290 I C -0.411 175.638 176.117 -0.114 0.000 1.114 290 I CA -0.688 60.579 61.300 -0.055 0.000 1.038 290 I CB 1.984 40.035 38.000 0.084 0.000 1.238 290 I HN 0.687 nan 8.210 nan 0.000 0.420 291 M N 5.698 125.214 119.600 -0.140 0.000 2.243 291 M HA 0.450 4.928 4.480 -0.004 0.000 0.324 291 M C -1.304 174.929 176.300 -0.111 0.000 1.031 291 M CA -0.717 54.467 55.300 -0.192 0.000 0.949 291 M CB 1.654 34.058 32.600 -0.328 0.000 1.615 291 M HN 0.272 nan 8.290 nan 0.000 0.430 292 V N 5.273 125.126 119.914 -0.101 0.000 2.326 292 V HA 0.237 4.355 4.120 -0.004 0.000 0.249 292 V C 0.578 176.616 176.094 -0.093 0.000 1.114 292 V CA -0.300 61.950 62.300 -0.083 0.000 1.028 292 V CB -0.114 31.660 31.823 -0.081 0.000 1.170 292 V HN 0.859 nan 8.190 nan 0.000 0.494 293 A N 5.814 128.576 122.820 -0.097 0.000 2.923 293 A HA 0.350 4.668 4.320 -0.004 0.000 0.306 293 A C 1.393 178.929 177.584 -0.080 0.000 1.542 293 A CA -0.403 51.571 52.037 -0.106 0.000 1.225 293 A CB -0.300 18.611 19.000 -0.148 0.000 1.147 293 A HN 0.826 nan 8.150 nan 0.000 0.542 294 R N 1.371 121.834 120.500 -0.062 0.000 2.235 294 R HA -0.075 4.263 4.340 -0.004 0.000 0.213 294 R C 2.184 178.462 176.300 -0.036 0.000 1.059 294 R CA 1.025 57.097 56.100 -0.047 0.000 0.997 294 R CB 0.043 30.322 30.300 -0.035 0.000 0.884 294 R HN 0.703 nan 8.270 nan 0.000 0.462 295 G N 1.631 110.412 108.800 -0.031 0.000 2.552 295 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.216 295 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.216 295 G C 0.740 175.634 174.900 -0.011 0.000 1.240 295 G CA 1.172 46.264 45.100 -0.014 0.000 0.796 295 G HN 0.173 nan 8.290 nan 0.000 0.568 296 D N -0.330 120.066 120.400 -0.006 0.000 2.178 296 D HA -0.057 4.580 4.640 -0.004 0.000 0.202 296 D C 2.329 178.631 176.300 0.003 0.000 0.974 296 D CA 0.252 54.271 54.000 0.030 0.000 0.841 296 D CB -0.186 40.673 40.800 0.100 0.000 0.953 296 D HN 0.159 nan 8.370 nan 0.000 0.478 297 L N 0.347 121.556 121.223 -0.025 0.000 2.043 297 L HA -0.039 4.299 4.340 -0.004 0.000 0.212 297 L C 2.065 178.895 176.870 -0.066 0.000 1.075 297 L CA 1.935 56.749 54.840 -0.043 0.000 0.752 297 L CB -0.869 41.154 42.059 -0.059 0.000 0.891 297 L HN 0.107 nan 8.230 nan 0.000 0.432 298 G N -1.543 107.219 108.800 -0.062 0.000 2.848 298 G HA2 -0.017 3.941 3.960 -0.004 0.000 0.208 298 G HA3 -0.017 3.941 3.960 -0.004 0.000 0.208 298 G C 1.360 176.197 174.900 -0.105 0.000 1.152 298 G CA 0.648 45.704 45.100 -0.073 0.000 0.789 298 G HN 0.505 nan 8.290 nan 0.000 0.531 299 I N -0.615 119.886 120.570 -0.115 0.000 3.039 299 I HA 0.100 4.267 4.170 -0.004 0.000 0.270 299 I C 2.234 178.223 176.117 -0.214 0.000 1.150 299 I CA 0.179 61.353 61.300 -0.209 0.000 1.448 299 I CB 0.064 37.969 38.000 -0.158 0.000 1.197 299 I HN -0.054 nan 8.210 nan 0.000 0.450 300 E N 1.877 122.015 120.200 -0.103 0.000 2.150 300 E HA -0.029 4.319 4.350 -0.004 0.000 0.193 300 E C 0.853 177.405 176.600 -0.080 0.000 0.985 300 E CA 0.951 57.317 56.400 -0.055 0.000 0.814 300 E CB 0.056 29.762 29.700 0.009 0.000 0.752 300 E HN 0.564 nan 8.360 nan 0.000 0.466 301 I N -2.500 117.994 120.570 -0.127 0.000 2.957 301 I HA 0.482 4.649 4.170 -0.004 0.000 0.310 301 I C -2.695 173.340 176.117 -0.137 0.000 1.063 301 I CA -3.045 58.154 61.300 -0.168 0.000 1.033 301 I CB 2.057 39.894 38.000 -0.272 0.000 1.230 301 I HN -0.366 nan 8.210 nan 0.000 0.447 302 P HA 0.090 nan 4.420 nan 0.000 0.265 302 P C 0.344 177.604 177.300 -0.067 0.000 1.193 302 P CA 0.111 63.164 63.100 -0.079 0.000 0.765 302 P CB 1.111 32.780 31.700 -0.051 0.000 0.823 303 A N 4.640 127.430 122.820 -0.050 0.000 1.940 303 A HA -0.220 4.098 4.320 -0.004 0.000 0.219 303 A C 1.791 179.388 177.584 0.022 0.000 1.176 303 A CA 1.614 53.637 52.037 -0.024 0.000 0.631 303 A CB -0.936 18.053 19.000 -0.017 0.000 0.814 303 A HN 0.674 nan 8.150 nan 0.000 0.446 304 E N 0.405 120.628 120.200 0.038 0.000 2.409 304 E HA -0.167 4.180 4.350 -0.004 0.000 0.198 304 E C 1.203 177.904 176.600 0.168 0.000 1.024 304 E CA 1.280 57.748 56.400 0.114 0.000 0.861 304 E CB -0.259 29.495 29.700 0.089 0.000 0.788 304 E HN 0.666 nan 8.360 nan 0.000 0.521 305 K N 0.557 120.961 120.400 0.007 0.000 2.367 305 K HA 0.131 4.449 4.320 -0.004 0.000 0.194 305 K C 1.953 178.409 176.600 -0.240 0.000 1.027 305 K CA 0.209 56.402 56.287 -0.157 0.000 1.075 305 K CB 0.570 32.968 32.500 -0.171 0.000 0.845 305 K HN -0.068 nan 8.250 nan 0.000 0.529 306 V N 1.904 121.765 119.914 -0.090 0.000 2.332 306 V HA -0.276 3.841 4.120 -0.004 0.000 0.248 306 V C 2.049 178.081 176.094 -0.104 0.000 1.055 306 V CA 1.945 64.190 62.300 -0.091 0.000 1.038 306 V CB -0.680 31.127 31.823 -0.026 0.000 0.651 306 V HN 0.366 nan 8.190 nan 0.000 0.450 307 F N -0.111 119.798 119.950 -0.068 0.000 2.269 307 F HA -0.101 4.424 4.527 -0.004 0.000 0.301 307 F C 1.893 177.647 175.800 -0.075 0.000 1.082 307 F CA 1.370 59.331 58.000 -0.065 0.000 1.360 307 F CB -0.946 38.023 39.000 -0.051 0.000 1.041 307 F HN 0.079 nan 8.300 nan 0.000 0.512 308 L N 0.936 121.487 121.223 -1.120 0.000 2.027 308 L HA -0.080 4.258 4.340 -0.004 0.000 0.206 308 L C 3.048 179.680 176.870 -0.397 0.000 1.074 308 L CA 1.179 55.551 54.840 -0.781 0.000 0.745 308 L CB -1.227 40.381 42.059 -0.751 0.000 0.898 308 L HN 0.317 nan 8.230 nan 0.000 0.433 309 A N -0.396 122.218 122.820 -0.342 0.000 1.902 309 A HA -0.289 4.029 4.320 -0.004 0.000 0.217 309 A C 2.281 179.720 177.584 -0.241 0.000 1.181 309 A CA 1.935 53.812 52.037 -0.267 0.000 0.623 309 A CB -0.643 18.224 19.000 -0.223 0.000 0.818 309 A HN 0.514 nan 8.150 nan 0.000 0.443 310 Q N -0.153 119.539 119.800 -0.181 0.000 2.030 310 Q HA -0.239 4.099 4.340 -0.004 0.000 0.204 310 Q C 1.963 177.886 176.000 -0.127 0.000 0.986 310 Q CA 2.136 57.863 55.803 -0.127 0.000 0.843 310 Q CB -0.161 28.544 28.738 -0.055 0.000 0.904 310 Q HN 0.671 nan 8.270 nan 0.000 0.420 311 K N -0.084 120.250 120.400 -0.111 0.000 2.097 311 K HA -0.111 4.206 4.320 -0.004 0.000 0.205 311 K C 2.197 178.714 176.600 -0.139 0.000 1.050 311 K CA 1.251 57.485 56.287 -0.089 0.000 0.938 311 K CB -0.210 32.270 32.500 -0.033 0.000 0.718 311 K HN 0.315 nan 8.250 nan 0.000 0.442 312 M N 0.853 120.335 119.600 -0.198 0.000 2.080 312 M HA -0.181 4.297 4.480 -0.004 0.000 0.260 312 M C 1.933 178.040 176.300 -0.322 0.000 1.068 312 M CA 1.873 57.030 55.300 -0.238 0.000 1.109 312 M CB -0.264 32.171 32.600 -0.274 0.000 1.342 312 M HN 0.205 nan 8.290 nan 0.000 0.405 313 M N -0.341 119.004 119.600 -0.425 0.000 2.132 313 M HA -0.177 4.300 4.480 -0.004 0.000 0.263 313 M C 2.153 178.328 176.300 -0.209 0.000 1.065 313 M CA 1.376 56.336 55.300 -0.568 0.000 1.122 313 M CB -0.462 31.807 32.600 -0.552 0.000 1.365 313 M HN 0.263 nan 8.290 nan 0.000 0.411 314 I N -0.020 120.467 120.570 -0.138 0.000 2.179 314 I HA -0.212 3.955 4.170 -0.004 0.000 0.242 314 I C 2.638 178.726 176.117 -0.048 0.000 1.088 314 I CA 1.520 62.779 61.300 -0.067 0.000 1.357 314 I CB -1.087 36.879 38.000 -0.056 0.000 1.051 314 I HN 0.362 nan 8.210 nan 0.000 0.409 315 G N 0.734 109.494 108.800 -0.067 0.000 2.476 315 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.218 315 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.218 315 G C 1.831 176.719 174.900 -0.019 0.000 1.164 315 G CA 0.685 45.757 45.100 -0.046 0.000 0.768 315 G HN 0.308 nan 8.290 nan 0.000 0.560 316 R N -0.755 119.733 120.500 -0.019 0.000 2.092 316 R HA -0.016 4.322 4.340 -0.004 0.000 0.231 316 R C 2.713 179.083 176.300 0.116 0.000 1.119 316 R CA 1.159 57.301 56.100 0.070 0.000 0.970 316 R CB -0.579 29.810 30.300 0.148 0.000 0.864 316 R HN 0.403 nan 8.270 nan 0.000 0.440 317 C N 0.559 119.928 119.300 0.115 0.000 2.440 317 C HA -0.045 4.413 4.460 -0.004 0.000 0.278 317 C C 2.142 177.150 174.990 0.030 0.000 1.295 317 C CA 0.718 59.787 59.018 0.084 0.000 1.738 317 C CB -1.204 26.579 27.740 0.072 0.000 1.987 317 C HN 0.569 nan 8.230 nan 0.000 0.492 318 N N 0.149 118.857 118.700 0.015 0.000 2.142 318 N HA -0.156 4.582 4.740 -0.004 0.000 0.186 318 N C 2.046 177.555 175.510 -0.002 0.000 1.023 318 N CA 0.720 53.773 53.050 0.005 0.000 0.852 318 N CB -0.234 38.255 38.487 0.003 0.000 0.998 318 N HN 0.499 nan 8.380 nan 0.000 0.424 319 R N 1.009 121.513 120.500 0.007 0.000 2.096 319 R HA -0.056 4.281 4.340 -0.004 0.000 0.235 319 R C 1.801 178.104 176.300 0.005 0.000 1.127 319 R CA 1.424 57.527 56.100 0.005 0.000 0.968 319 R CB -0.066 30.244 30.300 0.016 0.000 0.861 319 R HN 0.163 nan 8.270 nan 0.000 0.440 320 A N -0.568 122.263 122.820 0.018 0.000 2.218 320 A HA 0.207 4.524 4.320 -0.004 0.000 0.209 320 A C 1.276 178.869 177.584 0.014 0.000 1.168 320 A CA 0.687 52.735 52.037 0.018 0.000 0.804 320 A CB -0.043 18.972 19.000 0.025 0.000 0.834 320 A HN 0.542 nan 8.150 nan 0.000 0.482 321 G N -0.294 108.511 108.800 0.008 0.000 2.198 321 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.260 321 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.260 321 G C 0.011 174.957 174.900 0.076 0.000 1.025 321 G CA 0.685 45.803 45.100 0.029 0.000 0.769 321 G HN 0.572 nan 8.290 nan 0.000 0.507 322 K N 0.421 120.834 120.400 0.022 0.000 2.182 322 K HA 0.453 4.771 4.320 -0.004 0.000 0.262 322 K C -2.532 173.996 176.600 -0.121 0.000 0.957 322 K CA -2.200 54.070 56.287 -0.029 0.000 0.842 322 K CB 1.950 34.434 32.500 -0.027 0.000 1.099 322 K HN -0.055 nan 8.250 nan 0.000 0.438 323 P HA -0.075 nan 4.420 nan 0.000 0.264 323 P C -1.021 176.170 177.300 -0.182 0.000 1.183 323 P CA -0.151 62.739 63.100 -0.351 0.000 0.763 323 P CB 0.593 31.976 31.700 -0.528 0.000 0.807 324 V N 5.361 125.190 119.914 -0.142 0.000 2.709 324 V HA 0.509 4.627 4.120 -0.004 0.000 0.308 324 V C -0.843 175.184 176.094 -0.112 0.000 1.062 324 V CA -0.842 61.399 62.300 -0.098 0.000 0.901 324 V CB 1.440 33.235 31.823 -0.046 0.000 1.003 324 V HN 0.292 nan 8.190 nan 0.000 0.425 325 I N 6.212 126.700 120.570 -0.136 0.000 2.378 325 I HA 0.427 4.594 4.170 -0.004 0.000 0.291 325 I C -0.182 175.863 176.117 -0.120 0.000 0.992 325 I CA -0.384 60.827 61.300 -0.149 0.000 1.154 325 I CB 1.598 39.443 38.000 -0.257 0.000 1.315 325 I HN 0.622 nan 8.210 nan 0.000 0.448 326 C N 6.551 125.801 119.300 -0.084 0.000 2.307 326 C HA 0.855 5.313 4.460 -0.004 0.000 0.340 326 C C 0.408 175.359 174.990 -0.064 0.000 1.275 326 C CA -0.099 58.880 59.018 -0.066 0.000 1.811 326 C CB -0.514 27.203 27.740 -0.040 0.000 2.372 326 C HN 0.866 nan 8.230 nan 0.000 0.531 327 A N 4.574 127.354 122.820 -0.066 0.000 2.454 327 A HA 0.914 5.232 4.320 -0.004 0.000 0.302 327 A C -0.222 177.342 177.584 -0.034 0.000 1.079 327 A CA -0.169 51.835 52.037 -0.055 0.000 0.731 327 A CB 1.136 20.084 19.000 -0.086 0.000 1.299 327 A HN 1.356 nan 8.150 nan 0.000 0.413 328 T N 1.505 116.050 114.554 -0.015 0.000 0.580 328 T HA -0.069 4.278 4.350 -0.004 0.000 0.770 328 T C 0.003 174.705 174.700 0.003 0.000 0.991 328 T CA 0.522 62.620 62.100 -0.003 0.000 4.056 328 T CB -1.287 67.574 68.868 -0.012 0.000 2.292 328 T HN 1.526 nan 8.240 nan 0.000 0.396 329 Q N 0.203 120.012 119.800 0.014 0.000 2.481 329 Q HA -0.258 4.079 4.340 -0.004 0.000 0.258 329 Q C 1.510 177.518 176.000 0.014 0.000 0.961 329 Q CA 1.478 57.291 55.803 0.016 0.000 1.121 329 Q CB -1.190 27.556 28.738 0.014 0.000 1.503 329 Q HN 0.851 nan 8.270 nan 0.000 0.544 330 M N -0.508 119.099 119.600 0.013 0.000 2.175 330 M HA -0.098 4.380 4.480 -0.004 0.000 0.264 330 M C 1.189 177.497 176.300 0.014 0.000 1.063 330 M CA 1.486 56.792 55.300 0.011 0.000 1.119 330 M CB 0.131 32.737 32.600 0.010 0.000 1.377 330 M HN 0.240 nan 8.290 nan 0.000 0.415 331 L N -0.636 120.599 121.223 0.020 0.000 3.193 331 L HA 0.182 4.520 4.340 -0.004 0.000 0.305 331 L C 1.112 177.998 176.870 0.028 0.000 1.299 331 L CA -0.361 54.492 54.840 0.021 0.000 0.904 331 L CB 0.285 42.360 42.059 0.026 0.000 1.331 331 L HN 0.039 nan 8.230 nan 0.000 0.588 332 E N 1.403 121.619 120.200 0.026 0.000 2.097 332 E HA -0.251 4.096 4.350 -0.004 0.000 0.196 332 E C 2.168 178.789 176.600 0.035 0.000 1.000 332 E CA 2.156 58.575 56.400 0.031 0.000 0.804 332 E CB 0.187 29.902 29.700 0.026 0.000 0.740 332 E HN 0.517 nan 8.360 nan 0.000 0.454 333 S N -0.590 115.126 115.700 0.026 0.000 2.469 333 S HA -0.141 4.326 4.470 -0.004 0.000 0.238 333 S C 1.829 176.450 174.600 0.035 0.000 0.998 333 S CA 1.118 59.332 58.200 0.025 0.000 0.957 333 S CB -0.333 62.872 63.200 0.008 0.000 0.764 333 S HN 0.305 nan 8.310 nan 0.000 0.514 334 M N 0.572 120.195 119.600 0.039 0.000 2.659 334 M HA 0.214 4.691 4.480 -0.004 0.000 0.243 334 M C 1.472 177.861 176.300 0.149 0.000 1.111 334 M CA 0.479 55.816 55.300 0.062 0.000 1.070 334 M CB -0.553 32.073 32.600 0.045 0.000 1.525 334 M HN 0.349 nan 8.290 nan 0.000 0.517 335 I N -0.090 120.549 120.570 0.114 0.000 2.226 335 I HA -0.294 3.873 4.170 -0.004 0.000 0.245 335 I C 2.269 178.482 176.117 0.161 0.000 1.100 335 I CA 1.365 62.735 61.300 0.117 0.000 1.374 335 I CB -0.198 37.846 38.000 0.073 0.000 1.057 335 I HN 0.147 nan 8.210 nan 0.000 0.413 336 K N -0.695 119.801 120.400 0.159 0.000 2.370 336 K HA 0.160 4.477 4.320 -0.004 0.000 0.194 336 K C 0.446 177.205 176.600 0.264 0.000 1.070 336 K CA 0.164 56.560 56.287 0.180 0.000 0.998 336 K CB 0.560 33.120 32.500 0.100 0.000 0.911 336 K HN 0.123 nan 8.250 nan 0.000 0.533 337 K N 0.764 121.244 120.400 0.133 0.000 2.328 337 K HA 0.365 4.682 4.320 -0.004 0.000 0.246 337 K C -2.556 173.721 176.600 -0.538 0.000 0.955 337 K CA -1.772 54.452 56.287 -0.104 0.000 0.817 337 K CB 1.620 34.076 32.500 -0.073 0.000 1.208 337 K HN 0.014 nan 8.250 nan 0.000 0.432 338 P HA -0.029 nan 4.420 nan 0.000 0.241 338 P C -0.163 176.891 177.300 -0.410 0.000 1.191 338 P CA 0.675 63.139 63.100 -1.061 0.000 0.771 338 P CB 0.289 31.511 31.700 -0.797 0.000 0.929 339 R N -0.374 119.972 120.500 -0.256 0.000 2.740 339 R HA 0.590 4.927 4.340 -0.004 0.000 0.273 339 R C -3.323 172.926 176.300 -0.086 0.000 0.998 339 R CA -2.316 53.705 56.100 -0.131 0.000 0.900 339 R CB 0.528 30.769 30.300 -0.099 0.000 1.223 339 R HN -0.203 nan 8.270 nan 0.000 0.466 340 P HA 0.147 nan 4.420 nan 0.000 0.280 340 P C -0.229 177.057 177.300 -0.025 0.000 1.272 340 P CA -0.231 62.852 63.100 -0.028 0.000 0.819 340 P CB 0.990 32.681 31.700 -0.015 0.000 1.122 341 T N -1.191 113.353 114.554 -0.016 0.000 2.788 341 T HA 0.204 4.552 4.350 -0.004 0.000 0.287 341 T C 1.476 176.168 174.700 -0.014 0.000 1.007 341 T CA -0.597 61.494 62.100 -0.015 0.000 1.005 341 T CB 0.441 69.303 68.868 -0.010 0.000 1.012 341 T HN 0.194 nan 8.240 nan 0.000 0.530 342 R N 0.843 121.334 120.500 -0.015 0.000 2.115 342 R HA 0.031 4.369 4.340 -0.004 0.000 0.230 342 R C 2.657 178.948 176.300 -0.015 0.000 1.111 342 R CA 1.370 57.460 56.100 -0.015 0.000 0.976 342 R CB -1.700 28.590 30.300 -0.017 0.000 0.870 342 R HN 0.851 nan 8.270 nan 0.000 0.445 343 A N 1.374 124.186 122.820 -0.015 0.000 1.933 343 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 343 A C 2.028 179.606 177.584 -0.011 0.000 1.175 343 A CA 1.384 53.412 52.037 -0.016 0.000 0.628 343 A CB -0.267 18.724 19.000 -0.016 0.000 0.814 343 A HN 0.351 nan 8.150 nan 0.000 0.444 344 E N -0.663 119.532 120.200 -0.008 0.000 2.072 344 E HA -0.060 4.288 4.350 -0.004 0.000 0.191 344 E C 2.193 178.791 176.600 -0.003 0.000 0.985 344 E CA 0.707 57.105 56.400 -0.003 0.000 0.801 344 E CB -0.395 29.304 29.700 -0.001 0.000 0.750 344 E HN 0.586 nan 8.360 nan 0.000 0.452 345 G N 0.757 109.553 108.800 -0.006 0.000 2.476 345 G HA2 -0.366 3.592 3.960 -0.004 0.000 0.218 345 G HA3 -0.366 3.592 3.960 -0.004 0.000 0.218 345 G C 1.652 176.549 174.900 -0.005 0.000 1.164 345 G CA 1.157 46.254 45.100 -0.005 0.000 0.768 345 G HN 0.317 nan 8.290 nan 0.000 0.560 346 S N 0.450 116.145 115.700 -0.009 0.000 2.359 346 S HA -0.208 4.260 4.470 -0.004 0.000 0.224 346 S C 2.099 176.696 174.600 -0.006 0.000 1.035 346 S CA 2.145 60.339 58.200 -0.009 0.000 1.018 346 S CB -0.542 62.648 63.200 -0.016 0.000 0.876 346 S HN 0.417 nan 8.310 nan 0.000 0.448 347 D N 0.192 120.589 120.400 -0.006 0.000 2.104 347 D HA -0.100 4.538 4.640 -0.004 0.000 0.194 347 D C 1.918 178.220 176.300 0.003 0.000 0.994 347 D CA 1.613 55.612 54.000 -0.002 0.000 0.830 347 D CB -0.385 40.414 40.800 -0.001 0.000 0.959 347 D HN 0.316 nan 8.370 nan 0.000 0.452 348 V N 0.737 120.653 119.914 0.003 0.000 2.295 348 V HA -0.229 3.889 4.120 -0.004 0.000 0.246 348 V C 2.591 178.690 176.094 0.007 0.000 1.049 348 V CA 1.871 64.175 62.300 0.006 0.000 1.024 348 V CB -1.045 30.782 31.823 0.008 0.000 0.648 348 V HN 0.351 nan 8.190 nan 0.000 0.447 349 A N 0.313 123.137 122.820 0.006 0.000 1.883 349 A HA -0.245 4.072 4.320 -0.004 0.000 0.217 349 A C 2.093 179.688 177.584 0.018 0.000 1.186 349 A CA 2.119 54.163 52.037 0.011 0.000 0.624 349 A CB -0.692 18.313 19.000 0.008 0.000 0.822 349 A HN 0.592 nan 8.150 nan 0.000 0.444 350 N N 0.149 118.858 118.700 0.015 0.000 2.244 350 N HA -0.062 4.675 4.740 -0.004 0.000 0.183 350 N C 1.892 177.413 175.510 0.017 0.000 1.016 350 N CA 1.224 54.286 53.050 0.020 0.000 0.866 350 N CB -0.419 38.077 38.487 0.014 0.000 0.980 350 N HN 0.477 nan 8.380 nan 0.000 0.430 351 A N 0.816 123.643 122.820 0.011 0.000 1.908 351 A HA -0.109 4.209 4.320 -0.004 0.000 0.218 351 A C 2.494 180.081 177.584 0.006 0.000 1.181 351 A CA 1.363 53.403 52.037 0.005 0.000 0.627 351 A CB -0.684 18.315 19.000 -0.001 0.000 0.818 351 A HN 0.109 nan 8.150 nan 0.000 0.445 352 V N -0.096 119.826 119.914 0.013 0.000 2.379 352 V HA -0.200 3.917 4.120 -0.004 0.000 0.245 352 V C 2.522 178.630 176.094 0.023 0.000 1.044 352 V CA 1.747 64.058 62.300 0.018 0.000 1.036 352 V CB -0.721 31.115 31.823 0.022 0.000 0.664 352 V HN 0.561 nan 8.190 nan 0.000 0.453 353 L N -0.160 121.081 121.223 0.031 0.000 2.131 353 L HA -0.181 4.156 4.340 -0.004 0.000 0.210 353 L C 2.331 179.215 176.870 0.023 0.000 1.092 353 L CA 1.372 56.237 54.840 0.041 0.000 0.759 353 L CB -0.739 41.362 42.059 0.070 0.000 0.903 353 L HN 0.336 nan 8.230 nan 0.000 0.435 354 D N 0.114 120.522 120.400 0.013 0.000 2.144 354 D HA -0.111 4.527 4.640 -0.004 0.000 0.199 354 D C 1.681 177.977 176.300 -0.007 0.000 0.984 354 D CA 1.674 55.673 54.000 -0.001 0.000 0.834 354 D CB 0.015 40.813 40.800 -0.004 0.000 0.955 354 D HN 0.448 nan 8.370 nan 0.000 0.465 355 G N -0.846 107.953 108.800 -0.001 0.000 2.200 355 G HA2 -0.020 3.938 3.960 -0.004 0.000 0.145 355 G HA3 -0.020 3.938 3.960 -0.004 0.000 0.145 355 G C 0.295 175.194 174.900 -0.002 0.000 1.021 355 G CA 0.095 45.196 45.100 0.002 0.000 0.720 355 G HN 0.533 nan 8.290 nan 0.000 0.494 356 A N 0.530 123.345 122.820 -0.008 0.000 2.520 356 A HA 0.487 4.805 4.320 -0.004 0.000 0.245 356 A C 1.251 178.828 177.584 -0.012 0.000 1.072 356 A CA 0.918 52.943 52.037 -0.020 0.000 0.761 356 A CB 0.240 19.226 19.000 -0.024 0.000 1.004 356 A HN 0.273 nan 8.150 nan 0.000 0.499 357 D N 0.780 121.160 120.400 -0.033 0.000 2.117 357 D HA -0.044 4.594 4.640 -0.004 0.000 0.198 357 D C 0.223 176.517 176.300 -0.010 0.000 0.982 357 D CA 1.366 55.350 54.000 -0.027 0.000 0.828 357 D CB 0.094 40.836 40.800 -0.097 0.000 0.967 357 D HN 0.574 nan 8.370 nan 0.000 0.464 358 C N 0.449 119.731 119.300 -0.031 0.000 2.889 358 C HA 0.643 5.101 4.460 -0.004 0.000 0.307 358 C C -0.015 174.961 174.990 -0.024 0.000 1.251 358 C CA -1.076 57.933 59.018 -0.016 0.000 1.593 358 C CB 2.013 29.738 27.740 -0.025 0.000 2.104 358 C HN 0.184 nan 8.230 nan 0.000 0.476 359 I N -0.071 120.495 120.570 -0.007 0.000 2.846 359 I HA 0.834 5.002 4.170 -0.004 0.000 0.307 359 I C -0.886 175.231 176.117 0.000 0.000 1.053 359 I CA -0.856 60.439 61.300 -0.008 0.000 1.050 359 I CB 1.851 39.855 38.000 0.006 0.000 1.239 359 I HN 0.729 nan 8.210 nan 0.000 0.439 360 M N 4.005 123.605 119.600 -0.001 0.000 2.550 360 M HA 0.639 5.116 4.480 -0.004 0.000 0.292 360 M C -2.173 174.143 176.300 0.027 0.000 1.221 360 M CA -0.676 54.633 55.300 0.015 0.000 0.873 360 M CB 2.848 35.447 32.600 -0.002 0.000 1.727 360 M HN 0.645 nan 8.290 nan 0.000 0.459 361 L N 1.700 122.949 121.223 0.044 0.000 2.386 361 L HA 0.555 4.893 4.340 -0.004 0.000 0.271 361 L C -0.342 176.565 176.870 0.061 0.000 0.993 361 L CA -0.278 54.591 54.840 0.049 0.000 0.819 361 L CB 2.297 44.386 42.059 0.051 0.000 1.294 361 L HN 0.800 nan 8.230 nan 0.000 0.414 362 S N 0.923 116.659 115.700 0.059 0.000 3.200 362 S HA 0.174 4.642 4.470 -0.004 0.000 0.173 362 S C 1.569 176.211 174.600 0.070 0.000 0.768 362 S CA 0.398 58.640 58.200 0.071 0.000 1.018 362 S CB -0.194 63.044 63.200 0.064 0.000 0.769 362 S HN 0.867 nan 8.310 nan 0.000 0.736 363 G N 1.253 110.092 108.800 0.064 0.000 2.462 363 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.220 363 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.220 363 G C 1.011 175.945 174.900 0.057 0.000 1.121 363 G CA 1.204 46.338 45.100 0.058 0.000 0.758 363 G HN 0.539 nan 8.290 nan 0.000 0.559 364 E N 0.047 120.284 120.200 0.060 0.000 2.118 364 E HA -0.108 4.239 4.350 -0.004 0.000 0.195 364 E C 2.746 179.387 176.600 0.068 0.000 0.992 364 E CA 1.841 58.282 56.400 0.068 0.000 0.804 364 E CB -0.212 29.527 29.700 0.065 0.000 0.741 364 E HN 0.624 nan 8.360 nan 0.000 0.458 365 T N -3.047 111.545 114.554 0.062 0.000 2.990 365 T HA 0.381 4.728 4.350 -0.004 0.000 0.249 365 T C 1.917 176.650 174.700 0.055 0.000 1.039 365 T CA 0.234 62.368 62.100 0.058 0.000 1.036 365 T CB 0.230 69.133 68.868 0.057 0.000 0.994 365 T HN 0.136 nan 8.240 nan 0.000 0.489 366 A N 2.302 125.159 122.820 0.061 0.000 1.898 366 A HA 0.126 4.443 4.320 -0.004 0.000 0.214 366 A C 2.328 179.939 177.584 0.046 0.000 1.183 366 A CA 1.615 53.690 52.037 0.064 0.000 0.622 366 A CB -0.216 18.831 19.000 0.078 0.000 0.824 366 A HN 0.601 nan 8.150 nan 0.000 0.444 367 K N -2.302 118.119 120.400 0.035 0.000 2.558 367 K HA 0.366 4.684 4.320 -0.004 0.000 0.215 367 K C 0.880 177.486 176.600 0.010 0.000 1.298 367 K CA 0.469 56.766 56.287 0.017 0.000 1.008 367 K CB -1.081 31.425 32.500 0.009 0.000 1.073 367 K HN 0.708 nan 8.250 nan 0.000 0.606 368 G N 0.627 109.440 108.800 0.022 0.000 2.616 368 G HA2 0.266 4.224 3.960 -0.004 0.000 0.268 368 G HA3 0.266 4.224 3.960 -0.004 0.000 0.268 368 G C -0.197 174.682 174.900 -0.036 0.000 1.213 368 G CA 0.058 45.170 45.100 0.021 0.000 0.926 368 G HN 0.191 nan 8.290 nan 0.000 0.523 369 D N -1.248 119.098 120.400 -0.090 0.000 2.347 369 D HA 0.024 4.662 4.640 -0.004 0.000 0.213 369 D C -0.086 175.831 176.300 -0.638 0.000 0.985 369 D CA 1.034 54.809 54.000 -0.375 0.000 0.879 369 D CB 0.211 40.706 40.800 -0.508 0.000 0.919 369 D HN 0.357 nan 8.370 nan 0.000 0.526 370 Y N -0.629 119.682 120.300 0.019 0.000 2.555 370 Y HA 0.213 4.761 4.550 -0.004 0.000 0.317 370 Y C -1.695 174.218 175.900 0.021 0.000 0.928 370 Y CA -1.648 56.464 58.100 0.019 0.000 1.116 370 Y CB 1.202 39.673 38.460 0.018 0.000 1.169 370 Y HN -0.088 nan 8.280 nan 0.000 0.627 371 P HA -0.168 nan 4.420 nan 0.000 0.216 371 P C 1.495 178.842 177.300 0.078 0.000 1.153 371 P CA 1.500 64.645 63.100 0.076 0.000 0.848 371 P CB 0.591 32.317 31.700 0.043 0.000 0.787 372 L N -0.637 120.632 121.223 0.076 0.000 2.056 372 L HA -0.151 4.187 4.340 -0.004 0.000 0.207 372 L C 2.539 179.455 176.870 0.076 0.000 1.078 372 L CA 1.593 56.471 54.840 0.064 0.000 0.749 372 L CB -1.110 40.982 42.059 0.056 0.000 0.901 372 L HN -0.068 nan 8.230 nan 0.000 0.433 373 E N 0.517 120.783 120.200 0.111 0.000 2.110 373 E HA -0.168 4.180 4.350 -0.004 0.000 0.193 373 E C 2.275 178.919 176.600 0.073 0.000 0.988 373 E CA 1.310 57.767 56.400 0.093 0.000 0.804 373 E CB -0.310 29.455 29.700 0.108 0.000 0.745 373 E HN 0.443 nan 8.360 nan 0.000 0.458 374 A N 0.437 123.309 122.820 0.088 0.000 1.898 374 A HA -0.133 4.185 4.320 -0.004 0.000 0.216 374 A C 2.442 180.062 177.584 0.061 0.000 1.181 374 A CA 1.296 53.374 52.037 0.069 0.000 0.620 374 A CB -0.642 18.404 19.000 0.077 0.000 0.819 374 A HN 0.149 nan 8.150 nan 0.000 0.442 375 V N 0.033 119.983 119.914 0.059 0.000 2.295 375 V HA -0.277 3.841 4.120 -0.004 0.000 0.246 375 V C 2.603 178.739 176.094 0.069 0.000 1.049 375 V CA 2.264 64.596 62.300 0.053 0.000 1.024 375 V CB -0.881 30.962 31.823 0.033 0.000 0.648 375 V HN 0.524 nan 8.190 nan 0.000 0.447 376 R N -0.785 119.752 120.500 0.062 0.000 2.091 376 R HA -0.208 4.130 4.340 -0.004 0.000 0.238 376 R C 2.259 178.628 176.300 0.115 0.000 1.136 376 R CA 1.937 58.085 56.100 0.081 0.000 0.959 376 R CB -0.465 29.869 30.300 0.057 0.000 0.856 376 R HN 0.384 nan 8.270 nan 0.000 0.437 377 M N 1.011 120.657 119.600 0.077 0.000 2.099 377 M HA -0.151 4.326 4.480 -0.004 0.000 0.262 377 M C 1.900 178.236 176.300 0.061 0.000 1.067 377 M CA 1.741 57.075 55.300 0.058 0.000 1.124 377 M CB -0.202 32.418 32.600 0.033 0.000 1.353 377 M HN 0.049 nan 8.290 nan 0.000 0.410 378 Q N -1.436 118.405 119.800 0.068 0.000 2.135 378 Q HA -0.264 4.073 4.340 -0.004 0.000 0.204 378 Q C 2.124 178.173 176.000 0.082 0.000 0.981 378 Q CA 2.046 57.886 55.803 0.062 0.000 0.856 378 Q CB -0.514 28.259 28.738 0.060 0.000 0.902 378 Q HN 0.728 nan 8.270 nan 0.000 0.425 379 H N 0.709 119.792 119.070 0.021 0.000 2.267 379 H HA -0.118 4.436 4.556 -0.004 0.000 0.297 379 H C 1.901 177.243 175.328 0.023 0.000 1.080 379 H CA 1.819 57.882 56.048 0.025 0.000 1.278 379 H CB -0.299 29.479 29.762 0.027 0.000 1.365 379 H HN 0.110 nan 8.280 nan 0.000 0.489 380 L N -0.347 120.869 121.223 -0.011 0.000 2.042 380 L HA -0.169 4.169 4.340 -0.004 0.000 0.210 380 L C 2.614 179.437 176.870 -0.078 0.000 1.076 380 L CA 1.512 56.308 54.840 -0.074 0.000 0.749 380 L CB -0.404 41.668 42.059 0.022 0.000 0.893 380 L HN 0.360 nan 8.230 nan 0.000 0.432 381 I N -0.273 120.277 120.570 -0.033 0.000 2.202 381 I HA -0.241 3.927 4.170 -0.004 0.000 0.242 381 I C 2.823 178.920 176.117 -0.035 0.000 1.091 381 I CA 1.101 62.387 61.300 -0.024 0.000 1.368 381 I CB -0.523 37.475 38.000 -0.005 0.000 1.058 381 I HN 0.168 nan 8.210 nan 0.000 0.410 382 A N 0.810 123.605 122.820 -0.040 0.000 1.908 382 A HA -0.261 4.056 4.320 -0.004 0.000 0.218 382 A C 2.438 179.989 177.584 -0.054 0.000 1.181 382 A CA 1.917 53.935 52.037 -0.031 0.000 0.627 382 A CB -0.689 18.303 19.000 -0.014 0.000 0.818 382 A HN 0.342 nan 8.150 nan 0.000 0.445 383 R N -0.462 119.963 120.500 -0.126 0.000 2.081 383 R HA -0.139 4.199 4.340 -0.004 0.000 0.235 383 R C 2.008 178.274 176.300 -0.056 0.000 1.131 383 R CA 1.590 57.615 56.100 -0.125 0.000 0.960 383 R CB -0.161 29.997 30.300 -0.235 0.000 0.856 383 R HN 0.539 nan 8.270 nan 0.000 0.436 384 E N 0.045 120.216 120.200 -0.049 0.000 2.072 384 E HA -0.159 4.188 4.350 -0.004 0.000 0.191 384 E C 1.890 178.496 176.600 0.009 0.000 0.985 384 E CA 1.272 57.662 56.400 -0.016 0.000 0.801 384 E CB -0.188 29.501 29.700 -0.019 0.000 0.750 384 E HN 0.457 nan 8.360 nan 0.000 0.452 385 A N 1.413 124.238 122.820 0.010 0.000 1.930 385 A HA -0.190 4.128 4.320 -0.004 0.000 0.217 385 A C 2.018 179.635 177.584 0.054 0.000 1.175 385 A CA 1.392 53.448 52.037 0.031 0.000 0.627 385 A CB -0.413 18.601 19.000 0.023 0.000 0.815 385 A HN 0.178 nan 8.150 nan 0.000 0.443 386 E N -0.152 120.077 120.200 0.049 0.000 2.110 386 E HA -0.117 4.231 4.350 -0.004 0.000 0.193 386 E C 2.224 178.915 176.600 0.151 0.000 0.988 386 E CA 1.024 57.475 56.400 0.085 0.000 0.804 386 E CB -0.278 29.459 29.700 0.063 0.000 0.745 386 E HN 0.625 nan 8.360 nan 0.000 0.458 387 A N 1.072 123.963 122.820 0.118 0.000 1.972 387 A HA -0.038 4.279 4.320 -0.004 0.000 0.219 387 A C 2.242 179.943 177.584 0.196 0.000 1.169 387 A CA 1.458 53.587 52.037 0.153 0.000 0.635 387 A CB -0.353 18.697 19.000 0.083 0.000 0.810 387 A HN 0.273 nan 8.150 nan 0.000 0.446 388 A N -0.778 122.131 122.820 0.148 0.000 2.238 388 A HA 0.371 4.688 4.320 -0.004 0.000 0.208 388 A C 0.813 178.573 177.584 0.294 0.000 1.177 388 A CA -0.264 51.876 52.037 0.171 0.000 0.804 388 A CB -0.450 18.597 19.000 0.079 0.000 0.823 388 A HN 0.457 nan 8.150 nan 0.000 0.482 389 I N -0.248 120.421 120.570 0.165 0.000 2.752 389 I HA -0.092 4.075 4.170 -0.004 0.000 0.287 389 I C 0.295 176.405 176.117 -0.012 0.000 1.188 389 I CA 0.015 61.312 61.300 -0.006 0.000 1.427 389 I CB 0.404 38.200 38.000 -0.339 0.000 1.365 389 I HN 0.335 nan 8.210 nan 0.000 0.585 390 Y N 6.466 126.610 120.300 -0.260 0.000 2.636 390 Y HA 0.151 4.699 4.550 -0.003 0.000 0.334 390 Y C 1.068 176.843 175.900 -0.209 0.000 1.286 390 Y CA -0.607 57.233 58.100 -0.435 0.000 1.688 390 Y CB -0.587 37.604 38.460 -0.449 0.000 1.662 390 Y HN 0.511 nan 8.280 nan 0.000 0.465 391 H N 1.711 120.718 119.070 -0.106 0.000 2.421 391 H HA -0.178 4.376 4.556 -0.004 0.000 0.298 391 H C 1.966 177.076 175.328 -0.363 0.000 1.087 391 H CA 1.862 57.823 56.048 -0.145 0.000 1.330 391 H CB 0.102 29.819 29.762 -0.076 0.000 1.388 391 H HN 0.589 nan 8.280 nan 0.000 0.526 392 L N 0.740 121.683 121.223 -0.466 0.000 1.990 392 L HA -0.272 4.066 4.340 -0.004 0.000 0.213 392 L C 2.374 178.964 176.870 -0.468 0.000 1.072 392 L CA 1.977 56.501 54.840 -0.527 0.000 0.755 392 L CB -0.579 41.111 42.059 -0.615 0.000 0.889 392 L HN 0.320 nan 8.230 nan 0.000 0.432 393 Q N -1.472 117.899 119.800 -0.715 0.000 2.137 393 Q HA -0.182 4.155 4.340 -0.004 0.000 0.198 393 Q C 2.229 178.136 176.000 -0.155 0.000 0.960 393 Q CA 1.429 57.021 55.803 -0.351 0.000 0.847 393 Q CB -0.164 28.440 28.738 -0.225 0.000 0.915 393 Q HN 0.508 nan 8.270 nan 0.000 0.448 394 L N 0.241 121.391 121.223 -0.123 0.000 2.017 394 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 394 L C 2.000 178.944 176.870 0.123 0.000 1.073 394 L CA 1.842 56.685 54.840 0.006 0.000 0.745 394 L CB -0.833 41.234 42.059 0.013 0.000 0.894 394 L HN 0.381 nan 8.230 nan 0.000 0.432 395 F N 0.025 119.962 119.950 -0.022 0.000 2.134 395 F HA -0.254 4.271 4.527 -0.003 0.000 0.299 395 F C 2.698 178.513 175.800 0.026 0.000 1.097 395 F CA 1.526 59.564 58.000 0.064 0.000 1.264 395 F CB -0.190 38.829 39.000 0.031 0.000 1.001 395 F HN 0.200 nan 8.300 nan 0.000 0.479 396 E N 0.569 120.689 120.200 -0.132 0.000 2.085 396 E HA -0.265 4.083 4.350 -0.004 0.000 0.194 396 E C 1.938 178.453 176.600 -0.142 0.000 0.994 396 E CA 1.974 58.247 56.400 -0.211 0.000 0.801 396 E CB -0.507 29.103 29.700 -0.149 0.000 0.743 396 E HN 0.740 nan 8.360 nan 0.000 0.453 397 E N -0.283 119.875 120.200 -0.069 0.000 2.107 397 E HA -0.049 4.299 4.350 -0.004 0.000 0.191 397 E C 2.475 179.072 176.600 -0.004 0.000 0.982 397 E CA 1.187 57.565 56.400 -0.036 0.000 0.809 397 E CB -0.209 29.477 29.700 -0.025 0.000 0.756 397 E HN 0.392 nan 8.360 nan 0.000 0.459 398 L N 0.598 121.847 121.223 0.043 0.000 2.046 398 L HA -0.186 4.152 4.340 -0.004 0.000 0.208 398 L C 2.605 179.567 176.870 0.154 0.000 1.077 398 L CA 1.210 56.118 54.840 0.113 0.000 0.747 398 L CB -0.282 41.916 42.059 0.232 0.000 0.896 398 L HN 0.044 nan 8.230 nan 0.000 0.432 399 R N -0.844 119.683 120.500 0.044 0.000 2.073 399 R HA -0.129 4.208 4.340 -0.004 0.000 0.234 399 R C 2.654 178.941 176.300 -0.021 0.000 1.134 399 R CA 1.392 57.472 56.100 -0.033 0.000 0.952 399 R CB -0.325 29.765 30.300 -0.350 0.000 0.850 399 R HN 0.129 nan 8.270 nan 0.000 0.433 400 R N 0.203 120.671 120.500 -0.054 0.000 2.091 400 R HA -0.055 4.283 4.340 -0.004 0.000 0.238 400 R C 2.189 178.486 176.300 -0.006 0.000 1.136 400 R CA 1.197 57.275 56.100 -0.037 0.000 0.959 400 R CB -0.940 29.333 30.300 -0.045 0.000 0.856 400 R HN 0.148 nan 8.270 nan 0.000 0.437 401 L N -0.159 121.069 121.223 0.009 0.000 2.446 401 L HA 0.412 4.749 4.340 -0.004 0.000 0.219 401 L C 1.187 178.076 176.870 0.031 0.000 1.116 401 L CA 0.489 55.338 54.840 0.015 0.000 0.844 401 L CB -0.790 41.274 42.059 0.009 0.000 0.970 401 L HN 0.229 nan 8.230 nan 0.000 0.457 402 A N 0.336 123.193 122.820 0.062 0.000 2.425 402 A HA 0.489 4.807 4.320 -0.004 0.000 0.249 402 A C -2.055 175.572 177.584 0.072 0.000 1.084 402 A CA -0.879 51.211 52.037 0.088 0.000 0.781 402 A CB -0.611 18.513 19.000 0.208 0.000 1.019 402 A HN 0.018 nan 8.150 nan 0.000 0.490 403 P HA 0.330 nan 4.420 nan 0.000 0.271 403 P C 0.019 177.354 177.300 0.058 0.000 1.220 403 P CA 0.220 63.349 63.100 0.049 0.000 0.768 403 P CB 0.447 32.172 31.700 0.041 0.000 0.848 404 I N 2.332 122.925 120.570 0.037 0.000 2.452 404 I HA 0.493 4.660 4.170 -0.004 0.000 0.287 404 I C 0.936 177.069 176.117 0.027 0.000 1.079 404 I CA 0.084 61.402 61.300 0.029 0.000 1.387 404 I CB -0.362 37.645 38.000 0.010 0.000 1.404 404 I HN 0.543 nan 8.210 nan 0.000 0.522 405 T N 1.051 115.623 114.554 0.031 0.000 2.812 405 T HA 0.700 5.047 4.350 -0.004 0.000 0.294 405 T C 0.889 175.601 174.700 0.021 0.000 1.159 405 T CA 0.229 62.344 62.100 0.026 0.000 1.008 405 T CB 0.956 69.844 68.868 0.034 0.000 1.289 405 T HN 1.740 nan 8.240 nan 0.000 0.514 406 S N -0.398 115.312 115.700 0.017 0.000 2.720 406 S HA 0.194 4.661 4.470 -0.004 0.000 0.222 406 S C 0.604 175.213 174.600 0.015 0.000 0.958 406 S CA -0.126 58.081 58.200 0.012 0.000 0.943 406 S CB -0.570 62.635 63.200 0.008 0.000 0.779 406 S HN 0.733 nan 8.310 nan 0.000 0.526 407 D N 1.751 122.165 120.400 0.024 0.000 2.336 407 D HA 0.239 4.876 4.640 -0.004 0.000 0.249 407 D C -1.687 174.629 176.300 0.027 0.000 1.213 407 D CA -2.051 51.965 54.000 0.028 0.000 0.870 407 D CB 1.544 42.367 40.800 0.039 0.000 1.076 407 D HN 0.016 nan 8.370 nan 0.000 0.483 408 P HA -0.130 nan 4.420 nan 0.000 0.218 408 P C 1.302 178.617 177.300 0.026 0.000 1.148 408 P CA 1.290 64.399 63.100 0.016 0.000 0.822 408 P CB 0.044 31.751 31.700 0.011 0.000 0.784 409 T N -2.999 111.576 114.554 0.035 0.000 2.812 409 T HA -0.077 4.270 4.350 -0.004 0.000 0.264 409 T C 1.729 176.466 174.700 0.061 0.000 1.042 409 T CA 0.806 62.932 62.100 0.043 0.000 1.140 409 T CB -0.722 68.169 68.868 0.040 0.000 0.870 409 T HN 0.001 nan 8.240 nan 0.000 0.445 410 E N 1.855 122.100 120.200 0.074 0.000 2.058 410 E HA -0.056 4.292 4.350 -0.004 0.000 0.194 410 E C 2.630 179.278 176.600 0.080 0.000 0.997 410 E CA 1.488 57.958 56.400 0.117 0.000 0.801 410 E CB -0.697 29.076 29.700 0.122 0.000 0.746 410 E HN 0.678 nan 8.360 nan 0.000 0.450 411 A N 0.610 123.454 122.820 0.040 0.000 1.930 411 A HA -0.133 4.185 4.320 -0.004 0.000 0.217 411 A C 2.442 180.026 177.584 -0.001 0.000 1.175 411 A CA 1.981 54.021 52.037 0.005 0.000 0.627 411 A CB -0.794 18.206 19.000 0.000 0.000 0.815 411 A HN 0.238 nan 8.150 nan 0.000 0.443 412 T N 0.372 114.935 114.554 0.014 0.000 2.788 412 T HA -0.012 4.336 4.350 -0.004 0.000 0.268 412 T C 2.204 176.914 174.700 0.017 0.000 1.044 412 T CA 1.478 63.586 62.100 0.013 0.000 1.139 412 T CB -0.415 68.468 68.868 0.025 0.000 0.867 412 T HN 0.589 nan 8.240 nan 0.000 0.454 413 A N 1.117 123.961 122.820 0.041 0.000 1.858 413 A HA -0.054 4.264 4.320 -0.004 0.000 0.216 413 A C 2.595 180.187 177.584 0.013 0.000 1.190 413 A CA 1.470 53.549 52.037 0.070 0.000 0.617 413 A CB -1.063 18.039 19.000 0.169 0.000 0.827 413 A HN 0.347 nan 8.150 nan 0.000 0.443 414 V N 0.065 119.919 119.914 -0.101 0.000 2.343 414 V HA -0.181 3.937 4.120 -0.004 0.000 0.247 414 V C 2.822 178.884 176.094 -0.053 0.000 1.051 414 V CA 1.928 64.065 62.300 -0.271 0.000 1.036 414 V CB -1.562 30.015 31.823 -0.409 0.000 0.654 414 V HN 0.623 nan 8.190 nan 0.000 0.451 415 G N -0.305 108.475 108.800 -0.034 0.000 2.440 415 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.218 415 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.218 415 G C 1.765 176.658 174.900 -0.012 0.000 1.154 415 G CA 1.126 46.223 45.100 -0.006 0.000 0.767 415 G HN 0.615 nan 8.290 nan 0.000 0.552 416 A N 0.074 122.878 122.820 -0.026 0.000 1.902 416 A HA 0.088 4.405 4.320 -0.004 0.000 0.217 416 A C 2.620 180.139 177.584 -0.109 0.000 1.181 416 A CA 1.847 53.855 52.037 -0.049 0.000 0.623 416 A CB -0.630 18.352 19.000 -0.030 0.000 0.818 416 A HN 0.263 nan 8.150 nan 0.000 0.443 417 V N 0.051 119.890 119.914 -0.126 0.000 2.295 417 V HA -0.259 3.859 4.120 -0.004 0.000 0.246 417 V C 2.593 178.485 176.094 -0.337 0.000 1.049 417 V CA 2.458 64.573 62.300 -0.308 0.000 1.024 417 V CB -0.790 30.873 31.823 -0.267 0.000 0.648 417 V HN 0.723 nan 8.190 nan 0.000 0.447 418 E N 0.899 121.075 120.200 -0.041 0.000 2.058 418 E HA -0.228 4.119 4.350 -0.004 0.000 0.194 418 E C 2.132 178.765 176.600 0.055 0.000 0.997 418 E CA 1.894 58.383 56.400 0.148 0.000 0.801 418 E CB -0.569 29.274 29.700 0.238 0.000 0.746 418 E HN 0.510 nan 8.360 nan 0.000 0.450 419 A N 0.201 123.014 122.820 -0.012 0.000 1.933 419 A HA -0.205 4.113 4.320 -0.004 0.000 0.218 419 A C 2.396 179.937 177.584 -0.072 0.000 1.175 419 A CA 2.375 54.396 52.037 -0.026 0.000 0.628 419 A CB -1.057 17.922 19.000 -0.035 0.000 0.814 419 A HN 0.452 nan 8.150 nan 0.000 0.444 420 S N -1.082 114.512 115.700 -0.177 0.000 2.399 420 S HA -0.127 4.341 4.470 -0.004 0.000 0.231 420 S C 1.679 176.132 174.600 -0.246 0.000 1.022 420 S CA 1.415 59.460 58.200 -0.259 0.000 0.983 420 S CB -0.707 62.252 63.200 -0.403 0.000 0.803 420 S HN 0.335 nan 8.310 nan 0.000 0.480 421 F N 2.266 122.124 119.950 -0.154 0.000 2.206 421 F HA 0.235 4.759 4.527 -0.005 0.000 0.298 421 F C 2.503 178.258 175.800 -0.075 0.000 1.090 421 F CA 0.988 58.904 58.000 -0.139 0.000 1.323 421 F CB -0.634 38.265 39.000 -0.169 0.000 1.028 421 F HN 0.207 nan 8.300 nan 0.000 0.492 422 K N 0.790 121.262 120.400 0.119 0.000 2.057 422 K HA -0.139 4.178 4.320 -0.004 0.000 0.206 422 K C 1.792 178.413 176.600 0.036 0.000 1.050 422 K CA 1.855 58.185 56.287 0.071 0.000 0.935 422 K CB -0.653 31.877 32.500 0.051 0.000 0.715 422 K HN 0.381 nan 8.250 nan 0.000 0.439 423 C N -1.739 117.566 119.300 0.008 0.000 2.884 423 C HA 0.430 4.887 4.460 -0.004 0.000 0.287 423 C C 0.743 175.723 174.990 -0.015 0.000 1.310 423 C CA -0.857 58.156 59.018 -0.008 0.000 1.725 423 C CB -1.931 25.794 27.740 -0.025 0.000 2.060 423 C HN 0.529 nan 8.230 nan 0.000 0.618 424 C N 3.748 123.044 119.300 -0.007 0.000 3.727 424 C HA -0.105 4.353 4.460 -0.004 0.000 0.293 424 C C 1.064 176.026 174.990 -0.047 0.000 1.339 424 C CA 0.793 59.802 59.018 -0.015 0.000 2.150 424 C CB -3.017 24.731 27.740 0.013 0.000 1.383 424 C HN 1.073 nan 8.230 nan 0.000 0.614 425 S N 0.919 116.567 115.700 -0.087 0.000 2.579 425 S HA 0.459 4.927 4.470 -0.004 0.000 0.275 425 S C 1.408 175.967 174.600 -0.068 0.000 1.345 425 S CA 0.336 58.480 58.200 -0.094 0.000 1.031 425 S CB 1.639 64.765 63.200 -0.123 0.000 0.892 425 S HN 1.396 nan 8.310 nan 0.000 0.529 426 G N 0.697 109.468 108.800 -0.048 0.000 2.572 426 G HA2 0.458 4.415 3.960 -0.004 0.000 0.216 426 G HA3 0.458 4.415 3.960 -0.004 0.000 0.216 426 G C 0.354 175.362 174.900 0.179 0.000 1.133 426 G CA 0.328 45.489 45.100 0.102 0.000 0.791 426 G HN 1.445 nan 8.290 nan 0.000 0.538 427 A N -1.003 121.834 122.820 0.029 0.000 2.567 427 A HA 0.614 4.931 4.320 -0.004 0.000 0.291 427 A C -1.643 175.919 177.584 -0.037 0.000 1.048 427 A CA -0.728 51.343 52.037 0.058 0.000 0.661 427 A CB 0.481 19.654 19.000 0.289 0.000 1.288 427 A HN 0.134 nan 8.150 nan 0.000 0.424 428 I N 1.709 122.264 120.570 -0.026 0.000 2.354 428 I HA 0.351 4.518 4.170 -0.004 0.000 0.286 428 I C -0.704 175.425 176.117 0.020 0.000 1.007 428 I CA -0.217 61.064 61.300 -0.033 0.000 1.167 428 I CB 1.130 39.096 38.000 -0.056 0.000 1.320 428 I HN 0.450 nan 8.210 nan 0.000 0.458 429 I N 7.013 127.595 120.570 0.021 0.000 2.342 429 I HA 0.308 4.476 4.170 -0.004 0.000 0.291 429 I C -0.421 175.719 176.117 0.038 0.000 1.010 429 I CA -0.547 60.783 61.300 0.051 0.000 1.308 429 I CB 1.405 39.433 38.000 0.046 0.000 1.400 429 I HN 0.215 nan 8.210 nan 0.000 0.488 430 V N 7.537 127.480 119.914 0.047 0.000 2.482 430 V HA 0.338 4.455 4.120 -0.004 0.000 0.295 430 V C -0.048 176.070 176.094 0.040 0.000 1.026 430 V CA -0.616 61.704 62.300 0.034 0.000 0.856 430 V CB 1.730 33.562 31.823 0.017 0.000 1.001 430 V HN 0.469 nan 8.190 nan 0.000 0.424 431 L N 4.169 125.419 121.223 0.044 0.000 2.281 431 L HA 0.643 4.981 4.340 -0.004 0.000 0.285 431 L C 0.263 177.158 176.870 0.040 0.000 1.074 431 L CA 0.316 55.187 54.840 0.050 0.000 0.817 431 L CB 1.258 43.346 42.059 0.050 0.000 1.168 431 L HN 0.719 nan 8.230 nan 0.000 0.434 432 T N 1.282 115.851 114.554 0.026 0.000 3.032 432 T HA 0.182 4.529 4.350 -0.004 0.000 0.312 432 T C 0.503 175.203 174.700 0.000 0.000 1.078 432 T CA -0.549 61.549 62.100 -0.004 0.000 1.028 432 T CB 1.817 70.646 68.868 -0.064 0.000 1.091 432 T HN 0.468 nan 8.240 nan 0.000 0.457 433 K N 1.869 122.271 120.400 0.002 0.000 2.078 433 K HA 0.072 4.390 4.320 -0.004 0.000 0.203 433 K C 2.578 179.173 176.600 -0.007 0.000 1.043 433 K CA 1.475 57.767 56.287 0.008 0.000 0.960 433 K CB -0.607 31.904 32.500 0.019 0.000 0.761 433 K HN 0.841 nan 8.250 nan 0.000 0.448 434 S N -1.122 114.561 115.700 -0.029 0.000 2.524 434 S HA 0.262 4.729 4.470 -0.004 0.000 0.216 434 S C 1.739 176.287 174.600 -0.088 0.000 0.987 434 S CA 0.815 58.997 58.200 -0.030 0.000 0.909 434 S CB 0.449 63.637 63.200 -0.020 0.000 0.781 434 S HN 0.717 nan 8.310 nan 0.000 0.521 435 G N 2.204 110.889 108.800 -0.193 0.000 2.253 435 G HA2 -0.397 3.561 3.960 -0.004 0.000 0.251 435 G HA3 -0.397 3.561 3.960 -0.004 0.000 0.251 435 G C 0.970 175.291 174.900 -0.964 0.000 0.998 435 G CA 0.492 45.300 45.100 -0.486 0.000 0.621 435 G HN 0.582 nan 8.290 nan 0.000 0.524 436 R N 1.058 121.230 120.500 -0.546 0.000 2.096 436 R HA -0.073 4.265 4.340 -0.004 0.000 0.240 436 R C 2.635 178.757 176.300 -0.296 0.000 1.139 436 R CA 2.504 58.375 56.100 -0.383 0.000 0.952 436 R CB -0.514 29.722 30.300 -0.108 0.000 0.854 436 R HN 0.420 nan 8.270 nan 0.000 0.436 437 S N 0.216 115.795 115.700 -0.200 0.000 2.370 437 S HA -0.152 4.315 4.470 -0.004 0.000 0.226 437 S C 1.948 176.483 174.600 -0.108 0.000 1.033 437 S CA 1.237 59.377 58.200 -0.099 0.000 1.011 437 S CB -0.223 62.949 63.200 -0.047 0.000 0.852 437 S HN 0.601 nan 8.310 nan 0.000 0.457 438 A N 1.209 123.912 122.820 -0.195 0.000 1.930 438 A HA -0.109 4.209 4.320 -0.004 0.000 0.217 438 A C 1.675 179.193 177.584 -0.109 0.000 1.175 438 A CA 1.345 53.305 52.037 -0.128 0.000 0.627 438 A CB -0.864 18.065 19.000 -0.118 0.000 0.815 438 A HN 0.693 nan 8.150 nan 0.000 0.443 439 H N -0.770 118.127 119.070 -0.288 0.000 2.353 439 H HA -0.127 4.427 4.556 -0.004 0.000 0.300 439 H C 2.300 177.519 175.328 -0.180 0.000 1.090 439 H CA 1.335 57.077 56.048 -0.509 0.000 1.327 439 H CB -0.022 29.288 29.762 -0.753 0.000 1.383 439 H HN 0.577 nan 8.280 nan 0.000 0.508 440 Q N 0.410 120.223 119.800 0.022 0.000 2.124 440 Q HA -0.112 4.226 4.340 -0.004 0.000 0.202 440 Q C 2.524 178.619 176.000 0.157 0.000 0.977 440 Q CA 1.349 57.202 55.803 0.082 0.000 0.850 440 Q CB 0.138 28.930 28.738 0.090 0.000 0.901 440 Q HN 0.296 nan 8.270 nan 0.000 0.429 441 V N 0.667 120.656 119.914 0.126 0.000 2.358 441 V HA -0.232 3.885 4.120 -0.004 0.000 0.246 441 V C 2.220 178.412 176.094 0.164 0.000 1.047 441 V CA 1.691 64.089 62.300 0.163 0.000 1.035 441 V CB -0.875 30.992 31.823 0.074 0.000 0.658 441 V HN 0.377 nan 8.190 nan 0.000 0.452 442 A N 1.318 124.207 122.820 0.115 0.000 1.933 442 A HA -0.245 4.073 4.320 -0.004 0.000 0.218 442 A C 2.350 180.010 177.584 0.127 0.000 1.175 442 A CA 1.921 54.040 52.037 0.136 0.000 0.628 442 A CB -0.588 18.525 19.000 0.188 0.000 0.814 442 A HN 0.683 nan 8.150 nan 0.000 0.444 443 R N -1.995 118.540 120.500 0.059 0.000 2.241 443 R HA -0.123 4.214 4.340 -0.004 0.000 0.224 443 R C 0.839 177.033 176.300 -0.177 0.000 1.101 443 R CA 1.649 57.701 56.100 -0.080 0.000 0.995 443 R CB -0.514 29.665 30.300 -0.203 0.000 0.870 443 R HN 0.500 nan 8.270 nan 0.000 0.463 444 Y N 0.805 121.212 120.300 0.178 0.000 2.466 444 Y HA 0.306 4.855 4.550 -0.003 0.000 0.272 444 Y C 0.081 176.136 175.900 0.258 0.000 1.169 444 Y CA -0.431 57.831 58.100 0.271 0.000 1.285 444 Y CB 0.447 39.117 38.460 0.351 0.000 1.078 444 Y HN -0.074 nan 8.280 nan 0.000 0.523 445 R N -0.296 120.363 120.500 0.265 0.000 3.205 445 R HA -0.149 4.189 4.340 -0.004 0.000 0.249 445 R C -2.907 173.539 176.300 0.245 0.000 0.937 445 R CA 0.234 56.477 56.100 0.239 0.000 0.641 445 R CB -2.199 28.250 30.300 0.248 0.000 1.114 445 R HN 0.291 nan 8.270 nan 0.000 0.451 446 P HA 0.016 nan 4.420 nan 0.000 0.269 446 P C 0.733 177.927 177.300 -0.176 0.000 1.215 446 P CA -0.182 62.735 63.100 -0.306 0.000 0.780 446 P CB 0.601 32.066 31.700 -0.392 0.000 0.898 447 R N 1.998 122.247 120.500 -0.420 0.000 2.073 447 R HA 0.014 4.352 4.340 -0.004 0.000 0.229 447 R C 0.823 176.996 176.300 -0.211 0.000 1.120 447 R CA 0.744 56.645 56.100 -0.332 0.000 0.967 447 R CB -0.545 29.479 30.300 -0.460 0.000 0.862 447 R HN 0.631 nan 8.270 nan 0.000 0.436 448 A N 2.767 125.420 122.820 -0.278 0.000 2.477 448 A HA 0.241 4.559 4.320 -0.004 0.000 0.246 448 A C -2.191 175.305 177.584 -0.146 0.000 1.078 448 A CA -1.280 50.642 52.037 -0.192 0.000 0.770 448 A CB -0.017 18.864 19.000 -0.198 0.000 1.011 448 A HN 0.261 nan 8.150 nan 0.000 0.494 449 P HA 0.169 nan 4.420 nan 0.000 0.269 449 P C -0.764 176.516 177.300 -0.034 0.000 1.209 449 P CA 0.347 63.365 63.100 -0.138 0.000 0.776 449 P CB 0.415 31.901 31.700 -0.357 0.000 0.876 450 I N 3.608 124.196 120.570 0.030 0.000 2.306 450 I HA 0.286 4.454 4.170 -0.004 0.000 0.288 450 I C 0.599 176.801 176.117 0.142 0.000 1.036 450 I CA -0.596 60.744 61.300 0.067 0.000 1.221 450 I CB 0.333 38.370 38.000 0.061 0.000 1.385 450 I HN 0.110 nan 8.210 nan 0.000 0.472 451 I N 6.205 126.873 120.570 0.164 0.000 2.308 451 I HA 0.302 4.470 4.170 -0.004 0.000 0.293 451 I C 0.669 176.874 176.117 0.146 0.000 1.078 451 I CA -0.116 61.322 61.300 0.229 0.000 1.292 451 I CB 0.775 38.930 38.000 0.258 0.000 1.423 451 I HN 0.591 nan 8.210 nan 0.000 0.493 452 A N 7.345 130.239 122.820 0.123 0.000 2.260 452 A HA 0.571 4.888 4.320 -0.004 0.000 0.312 452 A C -0.240 177.395 177.584 0.085 0.000 1.321 452 A CA -0.430 51.649 52.037 0.070 0.000 0.928 452 A CB 0.394 19.412 19.000 0.029 0.000 1.158 452 A HN 0.481 nan 8.150 nan 0.000 0.542 453 V N 2.899 122.873 119.914 0.100 0.000 2.383 453 V HA 0.606 4.724 4.120 -0.004 0.000 0.275 453 V C 0.554 176.713 176.094 0.109 0.000 1.036 453 V CA -0.027 62.364 62.300 0.152 0.000 0.889 453 V CB 1.052 32.993 31.823 0.195 0.000 0.985 453 V HN 0.919 nan 8.190 nan 0.000 0.459 454 T N 4.401 119.022 114.554 0.113 0.000 2.916 454 T HA 0.408 4.756 4.350 -0.004 0.000 0.305 454 T C 0.614 175.350 174.700 0.061 0.000 1.119 454 T CA -0.654 61.486 62.100 0.068 0.000 1.008 454 T CB 1.655 70.549 68.868 0.043 0.000 1.129 454 T HN 0.653 nan 8.240 nan 0.000 0.480 455 R N 1.785 122.304 120.500 0.032 0.000 2.300 455 R HA 0.171 4.509 4.340 -0.004 0.000 0.199 455 R C 0.454 176.762 176.300 0.013 0.000 0.920 455 R CA -0.118 55.987 56.100 0.009 0.000 1.046 455 R CB 0.160 30.457 30.300 -0.005 0.000 0.984 455 R HN 0.365 nan 8.270 nan 0.000 0.493 456 N N 1.532 120.247 118.700 0.025 0.000 2.439 456 N HA 0.088 4.826 4.740 -0.004 0.000 0.249 456 N C -2.113 173.419 175.510 0.037 0.000 1.003 456 N CA -2.115 50.950 53.050 0.025 0.000 0.942 456 N CB 1.764 40.266 38.487 0.024 0.000 1.115 456 N HN -0.186 nan 8.380 nan 0.000 0.505 457 P HA -0.144 nan 4.420 nan 0.000 0.217 457 P C 1.169 178.506 177.300 0.062 0.000 1.150 457 P CA 1.163 64.298 63.100 0.059 0.000 0.832 457 P CB 0.408 32.138 31.700 0.050 0.000 0.787 458 Q N -0.802 119.027 119.800 0.049 0.000 2.119 458 Q HA -0.114 4.223 4.340 -0.004 0.000 0.201 458 Q C 1.816 177.853 176.000 0.061 0.000 0.972 458 Q CA 1.799 57.633 55.803 0.051 0.000 0.847 458 Q CB -0.590 28.172 28.738 0.040 0.000 0.903 458 Q HN 0.114 nan 8.270 nan 0.000 0.433 459 T N 0.808 115.395 114.554 0.056 0.000 2.635 459 T HA -0.224 4.124 4.350 -0.004 0.000 0.267 459 T C 1.789 176.519 174.700 0.050 0.000 1.040 459 T CA 1.563 63.700 62.100 0.061 0.000 1.156 459 T CB -0.520 68.369 68.868 0.035 0.000 0.863 459 T HN 0.501 nan 8.240 nan 0.000 0.430 460 A N 1.607 124.447 122.820 0.033 0.000 1.908 460 A HA -0.176 4.142 4.320 -0.004 0.000 0.218 460 A C 2.390 179.939 177.584 -0.057 0.000 1.181 460 A CA 1.691 53.723 52.037 -0.009 0.000 0.627 460 A CB -0.508 18.515 19.000 0.039 0.000 0.818 460 A HN 0.454 nan 8.150 nan 0.000 0.445 461 R N -0.922 119.598 120.500 0.032 0.000 2.073 461 R HA -0.078 4.259 4.340 -0.004 0.000 0.229 461 R C 2.367 178.738 176.300 0.117 0.000 1.120 461 R CA 1.482 57.637 56.100 0.092 0.000 0.967 461 R CB -0.302 30.061 30.300 0.106 0.000 0.862 461 R HN 0.663 nan 8.270 nan 0.000 0.436 462 Q N 0.013 119.876 119.800 0.105 0.000 2.369 462 Q HA 0.010 4.347 4.340 -0.004 0.000 0.206 462 Q C 1.936 178.048 176.000 0.187 0.000 0.963 462 Q CA 0.915 56.804 55.803 0.143 0.000 0.894 462 Q CB 0.116 28.941 28.738 0.145 0.000 0.965 462 Q HN 0.328 nan 8.270 nan 0.000 0.475 463 A N 0.514 123.412 122.820 0.129 0.000 2.070 463 A HA -0.190 4.127 4.320 -0.004 0.000 0.220 463 A C 1.398 179.075 177.584 0.156 0.000 1.159 463 A CA 0.985 53.126 52.037 0.172 0.000 0.656 463 A CB -0.504 18.516 19.000 0.034 0.000 0.800 463 A HN 0.362 nan 8.150 nan 0.000 0.453 464 H N -0.364 118.788 119.070 0.137 0.000 2.518 464 H HA -0.003 4.551 4.556 -0.004 0.000 0.289 464 H C 1.708 177.084 175.328 0.080 0.000 1.051 464 H CA 1.107 57.212 56.048 0.094 0.000 1.280 464 H CB -0.153 29.639 29.762 0.050 0.000 1.380 464 H HN 0.457 nan 8.280 nan 0.000 0.566 465 L N -0.179 121.145 121.223 0.168 0.000 2.362 465 L HA -0.114 4.223 4.340 -0.004 0.000 0.219 465 L C 0.072 176.788 176.870 -0.256 0.000 1.134 465 L CA 0.583 55.385 54.840 -0.063 0.000 0.807 465 L CB -0.115 41.830 42.059 -0.190 0.000 0.927 465 L HN 0.125 nan 8.230 nan 0.000 0.447 466 Y N -0.374 119.940 120.300 0.025 0.000 2.335 466 Y HA 0.349 4.897 4.550 -0.004 0.000 0.339 466 Y C 0.605 176.542 175.900 0.063 0.000 0.987 466 Y CA -1.228 56.886 58.100 0.023 0.000 1.140 466 Y CB 0.754 39.230 38.460 0.027 0.000 1.173 466 Y HN -0.090 nan 8.280 nan 0.000 0.486 467 R N 1.888 122.478 120.500 0.150 0.000 2.523 467 R HA 0.203 4.541 4.340 -0.004 0.000 0.281 467 R C 1.212 177.606 176.300 0.157 0.000 0.969 467 R CA 1.514 57.694 56.100 0.132 0.000 1.093 467 R CB -0.462 29.897 30.300 0.099 0.000 0.917 467 R HN 0.991 nan 8.270 nan 0.000 0.408 468 G N 3.720 112.602 108.800 0.136 0.000 2.253 468 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.251 468 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.251 468 G C 0.252 175.235 174.900 0.138 0.000 0.998 468 G CA 0.166 45.332 45.100 0.110 0.000 0.621 468 G HN 0.583 nan 8.290 nan 0.000 0.524 469 I N 1.152 121.828 120.570 0.177 0.000 2.452 469 I HA 0.388 4.555 4.170 -0.004 0.000 0.287 469 I C -0.006 176.232 176.117 0.203 0.000 1.079 469 I CA -0.472 60.929 61.300 0.169 0.000 1.387 469 I CB 0.583 38.677 38.000 0.157 0.000 1.404 469 I HN 0.092 nan 8.210 nan 0.000 0.522 470 F N 10.321 130.307 119.950 0.060 0.000 2.303 470 F HA 0.444 4.968 4.527 -0.004 0.000 0.368 470 F C -2.160 173.665 175.800 0.042 0.000 1.105 470 F CA -2.709 55.341 58.000 0.083 0.000 1.153 470 F CB 0.685 39.774 39.000 0.148 0.000 1.362 470 F HN 0.252 nan 8.300 nan 0.000 0.511 471 P HA 0.245 nan 4.420 nan 0.000 0.285 471 P C -1.250 175.928 177.300 -0.204 0.000 1.259 471 P CA -0.139 62.832 63.100 -0.216 0.000 0.794 471 P CB 1.805 33.315 31.700 -0.318 0.000 0.940 472 V N 1.791 121.706 119.914 0.002 0.000 2.588 472 V HA 0.540 4.657 4.120 -0.004 0.000 0.304 472 V C -0.722 175.540 176.094 0.280 0.000 1.042 472 V CA -1.220 61.155 62.300 0.125 0.000 0.877 472 V CB 1.819 33.675 31.823 0.055 0.000 0.996 472 V HN 0.306 nan 8.190 nan 0.000 0.425 473 L N 5.694 127.128 121.223 0.351 0.000 2.265 473 L HA 0.648 4.985 4.340 -0.004 0.000 0.289 473 L C -0.062 176.905 176.870 0.161 0.000 1.033 473 L CA -0.047 54.938 54.840 0.243 0.000 0.814 473 L CB 0.754 42.937 42.059 0.207 0.000 1.203 473 L HN 1.079 nan 8.230 nan 0.000 0.423 474 C N 5.261 124.576 119.300 0.026 0.000 2.415 474 C HA 0.642 5.100 4.460 -0.004 0.000 0.369 474 C C 1.252 176.110 174.990 -0.220 0.000 1.279 474 C CA 0.165 58.998 59.018 -0.307 0.000 1.886 474 C CB -0.190 27.409 27.740 -0.234 0.000 2.468 474 C HN 1.005 nan 8.230 nan 0.000 0.553 475 K N 3.386 123.617 120.400 -0.282 0.000 2.355 475 K HA 0.202 4.519 4.320 -0.004 0.000 0.198 475 K C 0.366 176.867 176.600 -0.165 0.000 1.039 475 K CA 0.195 56.370 56.287 -0.185 0.000 1.075 475 K CB -0.203 32.190 32.500 -0.179 0.000 0.870 475 K HN 0.885 nan 8.250 nan 0.000 0.540 476 D N 2.057 122.333 120.400 -0.205 0.000 2.423 476 D HA 0.145 4.782 4.640 -0.004 0.000 0.238 476 D C -2.308 173.930 176.300 -0.103 0.000 1.142 476 D CA -1.272 52.638 54.000 -0.150 0.000 0.884 476 D CB 1.109 41.810 40.800 -0.166 0.000 1.199 476 D HN 0.137 nan 8.370 nan 0.000 0.438 477 P HA 0.024 nan 4.420 nan 0.000 0.272 477 P C -0.310 176.963 177.300 -0.045 0.000 1.240 477 P CA -0.485 62.584 63.100 -0.052 0.000 0.791 477 P CB 0.541 32.217 31.700 -0.041 0.000 0.978 478 V N 3.086 122.984 119.914 -0.027 0.000 2.479 478 V HA -0.004 4.113 4.120 -0.004 0.000 0.281 478 V C 0.840 176.928 176.094 -0.009 0.000 1.031 478 V CA 0.020 62.313 62.300 -0.011 0.000 1.038 478 V CB -0.197 31.634 31.823 0.013 0.000 0.981 478 V HN 0.454 nan 8.190 nan 0.000 0.478 479 Q N 3.595 123.384 119.800 -0.017 0.000 2.417 479 Q HA 0.248 4.586 4.340 -0.004 0.000 0.241 479 Q C 1.516 177.521 176.000 0.008 0.000 1.008 479 Q CA 0.548 56.341 55.803 -0.016 0.000 0.901 479 Q CB 0.483 29.198 28.738 -0.038 0.000 1.259 479 Q HN 0.887 nan 8.270 nan 0.000 0.489 480 E N 1.429 121.632 120.200 0.006 0.000 2.031 480 E HA 0.008 4.355 4.350 -0.004 0.000 0.193 480 E C 0.637 177.261 176.600 0.040 0.000 0.994 480 E CA 1.373 57.785 56.400 0.019 0.000 0.800 480 E CB -0.178 29.527 29.700 0.008 0.000 0.752 480 E HN 0.737 nan 8.360 nan 0.000 0.447 481 A N -1.168 121.670 122.820 0.029 0.000 2.328 481 A HA 0.460 4.778 4.320 -0.004 0.000 0.284 481 A C 0.521 178.149 177.584 0.073 0.000 1.160 481 A CA -0.001 52.067 52.037 0.051 0.000 0.818 481 A CB 0.059 19.068 19.000 0.016 0.000 1.087 481 A HN 0.617 nan 8.150 nan 0.000 0.504 482 W N 3.269 124.536 121.300 -0.055 0.000 2.358 482 W HA -0.136 4.521 4.660 -0.005 0.000 0.303 482 W C 1.960 178.438 176.519 -0.068 0.000 1.208 482 W CA 2.388 59.697 57.345 -0.060 0.000 1.274 482 W CB -0.047 29.370 29.460 -0.071 0.000 1.138 482 W HN 0.722 nan 8.180 nan 0.000 0.515 483 A N 0.244 122.987 122.820 -0.127 0.000 1.940 483 A HA -0.204 4.114 4.320 -0.004 0.000 0.219 483 A C 1.672 179.084 177.584 -0.288 0.000 1.176 483 A CA 2.223 54.074 52.037 -0.309 0.000 0.631 483 A CB -1.026 17.897 19.000 -0.128 0.000 0.814 483 A HN 0.282 nan 8.150 nan 0.000 0.446 484 E N -0.900 119.194 120.200 -0.176 0.000 2.152 484 E HA -0.136 4.211 4.350 -0.004 0.000 0.192 484 E C 1.760 178.261 176.600 -0.165 0.000 0.983 484 E CA 1.042 57.360 56.400 -0.136 0.000 0.818 484 E CB -0.512 29.142 29.700 -0.076 0.000 0.758 484 E HN 0.863 nan 8.360 nan 0.000 0.467 485 D N -0.120 120.155 120.400 -0.209 0.000 2.149 485 D HA -0.097 4.541 4.640 -0.004 0.000 0.201 485 D C 1.839 177.976 176.300 -0.272 0.000 0.972 485 D CA 0.944 54.825 54.000 -0.198 0.000 0.835 485 D CB -0.030 40.679 40.800 -0.153 0.000 0.966 485 D HN 0.146 nan 8.370 nan 0.000 0.476 486 V N 0.838 120.460 119.914 -0.486 0.000 2.295 486 V HA -0.226 3.892 4.120 -0.004 0.000 0.246 486 V C 1.815 177.762 176.094 -0.245 0.000 1.049 486 V CA 2.032 64.059 62.300 -0.454 0.000 1.024 486 V CB -0.541 30.831 31.823 -0.753 0.000 0.648 486 V HN 0.233 nan 8.190 nan 0.000 0.447 487 D N -0.226 120.042 120.400 -0.221 0.000 2.144 487 D HA -0.156 4.481 4.640 -0.004 0.000 0.199 487 D C 2.027 178.288 176.300 -0.065 0.000 0.984 487 D CA 1.112 55.038 54.000 -0.123 0.000 0.834 487 D CB -0.304 40.431 40.800 -0.109 0.000 0.955 487 D HN 0.401 nan 8.370 nan 0.000 0.465 488 L N 0.438 121.617 121.223 -0.074 0.000 2.012 488 L HA -0.184 4.154 4.340 -0.004 0.000 0.210 488 L C 2.381 179.265 176.870 0.024 0.000 1.073 488 L CA 1.432 56.253 54.840 -0.033 0.000 0.748 488 L CB 0.060 42.081 42.059 -0.063 0.000 0.891 488 L HN -0.093 nan 8.230 nan 0.000 0.431 489 R N -1.149 119.354 120.500 0.005 0.000 2.073 489 R HA -0.089 4.248 4.340 -0.004 0.000 0.229 489 R C 2.119 178.505 176.300 0.144 0.000 1.120 489 R CA 1.337 57.495 56.100 0.096 0.000 0.967 489 R CB -0.341 29.983 30.300 0.040 0.000 0.862 489 R HN 0.279 nan 8.270 nan 0.000 0.436 490 V N 1.965 121.910 119.914 0.051 0.000 2.295 490 V HA -0.264 3.854 4.120 -0.004 0.000 0.246 490 V C 1.792 177.931 176.094 0.075 0.000 1.049 490 V CA 1.721 64.049 62.300 0.046 0.000 1.024 490 V CB -0.520 31.298 31.823 -0.009 0.000 0.648 490 V HN 0.364 nan 8.190 nan 0.000 0.447 491 N N -0.399 118.346 118.700 0.075 0.000 2.289 491 N HA -0.156 4.581 4.740 -0.004 0.000 0.184 491 N C 1.719 177.321 175.510 0.152 0.000 1.016 491 N CA 1.403 54.507 53.050 0.089 0.000 0.872 491 N CB -0.348 38.176 38.487 0.062 0.000 0.973 491 N HN 0.531 nan 8.380 nan 0.000 0.433 492 F N 2.153 122.120 119.950 0.028 0.000 2.075 492 F HA -0.090 4.435 4.527 -0.004 0.000 0.297 492 F C 2.280 178.125 175.800 0.075 0.000 1.113 492 F CA 1.283 59.308 58.000 0.041 0.000 1.218 492 F CB -0.684 38.335 39.000 0.030 0.000 0.984 492 F HN 0.005 nan 8.300 nan 0.000 0.472 493 A N 0.799 123.590 122.820 -0.048 0.000 1.940 493 A HA -0.205 4.113 4.320 -0.004 0.000 0.219 493 A C 2.248 179.874 177.584 0.070 0.000 1.176 493 A CA 1.983 53.978 52.037 -0.069 0.000 0.631 493 A CB -0.735 18.306 19.000 0.068 0.000 0.814 493 A HN 0.450 nan 8.150 nan 0.000 0.446 494 M N 0.021 119.701 119.600 0.133 0.000 2.117 494 M HA -0.135 4.342 4.480 -0.004 0.000 0.262 494 M C 1.656 178.049 176.300 0.156 0.000 1.065 494 M CA 1.366 56.816 55.300 0.251 0.000 1.114 494 M CB -1.561 31.126 32.600 0.145 0.000 1.361 494 M HN 0.408 nan 8.290 nan 0.000 0.408 495 N N 0.352 119.074 118.700 0.037 0.000 2.188 495 N HA -0.073 4.665 4.740 -0.004 0.000 0.184 495 N C 1.929 177.357 175.510 -0.136 0.000 1.018 495 N CA 0.984 54.023 53.050 -0.018 0.000 0.858 495 N CB -0.488 38.020 38.487 0.034 0.000 0.989 495 N HN 0.155 nan 8.380 nan 0.000 0.426 496 V N 0.890 120.665 119.914 -0.231 0.000 2.261 496 V HA -0.158 3.960 4.120 -0.004 0.000 0.246 496 V C 2.444 178.237 176.094 -0.502 0.000 1.047 496 V CA 2.111 64.221 62.300 -0.316 0.000 1.015 496 V CB -1.247 30.378 31.823 -0.330 0.000 0.642 496 V HN 0.336 nan 8.190 nan 0.000 0.446 497 G N -0.420 108.059 108.800 -0.536 0.000 2.440 497 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.218 497 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.218 497 G C 1.676 175.871 174.900 -1.176 0.000 1.154 497 G CA 1.008 45.420 45.100 -1.147 0.000 0.767 497 G HN 0.482 nan 8.290 nan 0.000 0.552 498 K N 0.473 120.485 120.400 -0.646 0.000 2.057 498 K HA 0.139 4.457 4.320 -0.004 0.000 0.206 498 K C 2.903 179.314 176.600 -0.314 0.000 1.050 498 K CA 0.959 57.041 56.287 -0.342 0.000 0.935 498 K CB -0.188 32.266 32.500 -0.078 0.000 0.715 498 K HN 0.258 nan 8.250 nan 0.000 0.439 499 A N 1.171 123.804 122.820 -0.311 0.000 1.969 499 A HA -0.099 4.218 4.320 -0.004 0.000 0.218 499 A C 1.760 179.145 177.584 -0.331 0.000 1.169 499 A CA 1.161 53.050 52.037 -0.246 0.000 0.635 499 A CB -0.121 18.772 19.000 -0.179 0.000 0.810 499 A HN 0.078 nan 8.150 nan 0.000 0.445 500 R N -1.136 119.011 120.500 -0.589 0.000 2.310 500 R HA 0.128 4.466 4.340 -0.004 0.000 0.202 500 R C 1.248 177.209 176.300 -0.564 0.000 0.933 500 R CA 0.661 56.322 56.100 -0.732 0.000 1.054 500 R CB -0.698 28.714 30.300 -1.481 0.000 0.985 500 R HN 0.814 nan 8.270 nan 0.000 0.489 501 G N 1.028 109.568 108.800 -0.435 0.000 2.147 501 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.244 501 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.244 501 G C 0.523 175.393 174.900 -0.050 0.000 1.005 501 G CA 0.124 45.108 45.100 -0.192 0.000 0.713 501 G HN 0.236 nan 8.290 nan 0.000 0.515 502 F N -0.267 119.434 119.950 -0.414 0.000 2.259 502 F HA 0.351 4.876 4.527 -0.004 0.000 0.298 502 F C 1.434 177.116 175.800 -0.196 0.000 1.088 502 F CA 0.726 58.496 58.000 -0.384 0.000 1.358 502 F CB -0.691 37.963 39.000 -0.577 0.000 1.040 502 F HN 0.466 nan 8.300 nan 0.000 0.505 503 F N -1.410 118.601 119.950 0.101 0.000 2.926 503 F HA 0.563 5.088 4.527 -0.004 0.000 0.321 503 F C -0.963 174.839 175.800 0.004 0.000 1.168 503 F CA -2.428 55.596 58.000 0.040 0.000 0.890 503 F CB 1.028 40.048 39.000 0.033 0.000 1.357 503 F HN -0.196 nan 8.300 nan 0.000 0.468 504 K N 0.120 120.728 120.400 0.347 0.000 2.495 504 K HA 0.460 4.778 4.320 -0.004 0.000 0.268 504 K C -1.399 175.294 176.600 0.154 0.000 1.008 504 K CA -1.304 55.101 56.287 0.196 0.000 0.882 504 K CB 2.285 34.842 32.500 0.096 0.000 1.443 504 K HN 0.833 nan 8.250 nan 0.000 0.447 505 K N 0.195 120.653 120.400 0.097 0.000 2.504 505 K HA -0.039 4.279 4.320 -0.004 0.000 0.278 505 K C 0.619 177.237 176.600 0.031 0.000 1.025 505 K CA 1.963 58.282 56.287 0.054 0.000 1.093 505 K CB -0.516 32.007 32.500 0.038 0.000 0.873 505 K HN 0.881 nan 8.250 nan 0.000 0.483 506 G N 3.078 111.882 108.800 0.007 0.000 2.217 506 G HA2 -0.216 3.741 3.960 -0.004 0.000 0.246 506 G HA3 -0.216 3.741 3.960 -0.004 0.000 0.246 506 G C -0.232 174.658 174.900 -0.017 0.000 0.990 506 G CA 0.209 45.306 45.100 -0.005 0.000 0.627 506 G HN 0.730 nan 8.290 nan 0.000 0.522 507 D N -0.286 120.103 120.400 -0.018 0.000 2.363 507 D HA 0.461 5.098 4.640 -0.004 0.000 0.240 507 D C 0.448 176.683 176.300 -0.107 0.000 1.236 507 D CA 0.121 54.095 54.000 -0.043 0.000 0.927 507 D CB 1.739 42.532 40.800 -0.011 0.000 1.150 507 D HN 0.386 nan 8.370 nan 0.000 0.458 508 V N 1.036 120.884 119.914 -0.111 0.000 2.483 508 V HA 0.542 4.659 4.120 -0.004 0.000 0.295 508 V C -0.532 175.448 176.094 -0.191 0.000 1.035 508 V CA -0.432 61.788 62.300 -0.132 0.000 0.896 508 V CB 1.497 33.272 31.823 -0.080 0.000 0.986 508 V HN 0.382 nan 8.190 nan 0.000 0.447 509 V N 5.822 125.602 119.914 -0.223 0.000 2.914 509 V HA 0.701 4.819 4.120 -0.004 0.000 0.314 509 V C -0.732 175.276 176.094 -0.144 0.000 1.084 509 V CA -0.949 61.209 62.300 -0.236 0.000 0.963 509 V CB 2.102 33.687 31.823 -0.396 0.000 1.025 509 V HN 0.655 nan 8.190 nan 0.000 0.432 510 I N 2.973 123.474 120.570 -0.115 0.000 2.385 510 I HA 0.593 4.761 4.170 -0.004 0.000 0.294 510 I C -0.106 175.979 176.117 -0.053 0.000 0.988 510 I CA -0.643 60.611 61.300 -0.077 0.000 1.265 510 I CB 1.361 39.314 38.000 -0.078 0.000 1.388 510 I HN 0.508 nan 8.210 nan 0.000 0.480 511 V N 7.132 127.028 119.914 -0.029 0.000 2.531 511 V HA 0.471 4.589 4.120 -0.004 0.000 0.301 511 V C -0.100 176.005 176.094 0.018 0.000 1.034 511 V CA -0.602 61.694 62.300 -0.007 0.000 0.865 511 V CB 2.368 34.184 31.823 -0.011 0.000 0.995 511 V HN 0.437 nan 8.190 nan 0.000 0.424 512 L N 5.388 126.628 121.223 0.028 0.000 2.313 512 L HA 0.833 5.170 4.340 -0.004 0.000 0.283 512 L C 0.221 177.131 176.870 0.066 0.000 1.013 512 L CA -0.123 54.745 54.840 0.048 0.000 0.816 512 L CB 2.069 44.150 42.059 0.036 0.000 1.236 512 L HN 0.884 nan 8.230 nan 0.000 0.419 513 T N -0.709 113.909 114.554 0.107 0.000 2.778 513 T HA 0.645 4.993 4.350 -0.004 0.000 0.293 513 T C 0.031 174.864 174.700 0.222 0.000 1.144 513 T CA -0.552 61.636 62.100 0.147 0.000 1.010 513 T CB 1.568 70.507 68.868 0.117 0.000 1.325 513 T HN 0.534 nan 8.240 nan 0.000 0.515 514 G N -1.013 107.976 108.800 0.315 0.000 2.562 514 G HA2 0.388 4.345 3.960 -0.004 0.000 0.275 514 G HA3 0.388 4.345 3.960 -0.004 0.000 0.275 514 G C 0.180 175.383 174.900 0.505 0.000 1.196 514 G CA -0.769 44.531 45.100 0.333 0.000 0.908 514 G HN 0.815 nan 8.290 nan 0.000 0.524 515 W N 0.384 121.780 121.300 0.160 0.000 2.525 515 W HA 0.254 4.914 4.660 -0.001 0.000 0.288 515 W C 1.067 177.610 176.519 0.040 0.000 1.200 515 W CA 0.927 58.369 57.345 0.162 0.000 1.349 515 W CB 0.308 29.805 29.460 0.060 0.000 1.102 515 W HN 0.725 nan 8.180 nan 0.000 0.558 516 R N 0.966 121.304 120.500 -0.270 0.000 2.912 516 R HA 0.528 4.866 4.340 -0.004 0.000 0.262 516 R C -2.649 172.969 176.300 -1.136 0.000 1.057 516 R CA -1.233 54.393 56.100 -0.790 0.000 0.981 516 R CB -0.583 29.504 30.300 -0.355 0.000 1.201 516 R HN -0.148 nan 8.270 nan 0.000 0.484 522 T N 3.413 118.005 114.554 0.063 0.000 2.738 522 T HA 0.372 4.720 4.350 -0.004 0.000 0.294 522 T C 0.725 175.471 174.700 0.076 0.000 0.914 522 T CA 0.714 62.863 62.100 0.082 0.000 1.052 522 T CB 0.238 69.142 68.868 0.059 0.000 0.897 522 T HN 0.913 nan 8.240 nan 0.000 0.522 523 N N 0.997 119.758 118.700 0.101 0.000 2.167 523 N HA 0.023 4.760 4.740 -0.004 0.000 0.234 523 N C -0.701 174.853 175.510 0.074 0.000 1.312 523 N CA -0.487 52.605 53.050 0.071 0.000 0.861 523 N CB 0.802 39.322 38.487 0.055 0.000 1.217 523 N HN 0.316 nan 8.380 nan 0.000 0.504 524 T N 1.648 116.279 114.554 0.128 0.000 2.809 524 T HA 0.392 4.740 4.350 -0.004 0.000 0.284 524 T C -0.748 174.019 174.700 0.112 0.000 0.992 524 T CA -0.491 61.701 62.100 0.153 0.000 0.957 524 T CB 1.716 70.794 68.868 0.349 0.000 0.942 524 T HN 0.166 nan 8.240 nan 0.000 0.439 525 M N 4.350 123.989 119.600 0.065 0.000 2.167 525 M HA 0.506 4.984 4.480 -0.004 0.000 0.333 525 M C -0.999 175.326 176.300 0.042 0.000 1.030 525 M CA -0.567 54.757 55.300 0.041 0.000 0.963 525 M CB 0.915 33.522 32.600 0.012 0.000 1.589 525 M HN 0.465 nan 8.290 nan 0.000 0.431 526 R N 3.259 123.782 120.500 0.040 0.000 2.637 526 R HA 0.655 4.993 4.340 -0.004 0.000 0.291 526 R C -1.287 175.011 176.300 -0.003 0.000 0.963 526 R CA -0.915 55.203 56.100 0.030 0.000 0.901 526 R CB 2.433 32.761 30.300 0.047 0.000 1.160 526 R HN 0.511 nan 8.270 nan 0.000 0.457 527 V N 3.990 123.898 119.914 -0.010 0.000 2.333 527 V HA 0.310 4.427 4.120 -0.004 0.000 0.274 527 V C 0.009 176.082 176.094 -0.034 0.000 1.028 527 V CA -0.587 61.694 62.300 -0.031 0.000 0.851 527 V CB 1.181 32.987 31.823 -0.028 0.000 1.000 527 V HN 0.584 nan 8.190 nan 0.000 0.456 528 V N 4.127 124.007 119.914 -0.057 0.000 2.876 528 V HA 0.823 4.940 4.120 -0.004 0.000 0.312 528 V C -2.791 173.249 176.094 -0.089 0.000 1.085 528 V CA -2.501 59.763 62.300 -0.059 0.000 0.945 528 V CB 2.510 34.300 31.823 -0.055 0.000 1.017 528 V HN 0.609 nan 8.190 nan 0.000 0.428 529 P HA 0.364 nan 4.420 nan 0.000 0.281 529 P C -0.411 176.828 177.300 -0.102 0.000 1.249 529 P CA -0.356 62.694 63.100 -0.084 0.000 0.810 529 P CB 1.519 33.189 31.700 -0.050 0.000 1.008 530 V N 4.849 124.686 119.914 -0.129 0.000 2.470 530 V HA 0.152 4.269 4.120 -0.004 0.000 0.276 530 V C -1.446 174.630 176.094 -0.030 0.000 1.040 530 V CA -0.945 61.286 62.300 -0.116 0.000 1.008 530 V CB 0.146 31.885 31.823 -0.139 0.000 0.990 530 V HN 0.648 nan 8.190 nan 0.000 0.477 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.104 63.100 0.007 0.000 0.800 531 P CB 0.000 31.703 31.700 0.005 0.000 0.726