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 3gqy_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 0.000 176.011 176.000 0.019 0.000 1.003 14 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 14 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 15 T N -4.801 109.771 114.554 0.031 0.000 2.883 15 T HA 0.643 4.991 4.350 -0.004 0.000 0.296 15 T C 0.828 175.555 174.700 0.045 0.000 1.117 15 T CA 1.071 63.190 62.100 0.031 0.000 1.006 15 T CB 1.101 69.984 68.868 0.026 0.000 1.191 15 T HN 2.072 nan 8.240 nan 0.000 0.508 16 Q N 0.242 120.067 119.800 0.042 0.000 2.480 16 Q HA -0.254 4.084 4.340 -0.004 0.000 0.265 16 Q C 0.836 176.888 176.000 0.086 0.000 1.072 16 Q CA 2.049 57.886 55.803 0.057 0.000 1.018 16 Q CB -2.908 25.861 28.738 0.052 0.000 1.433 16 Q HN 1.209 nan 8.270 nan 0.000 0.513 17 Q N -2.683 117.161 119.800 0.073 0.000 2.457 17 Q HA -0.258 4.080 4.340 -0.004 0.000 0.283 17 Q C 1.113 177.186 176.000 0.123 0.000 1.234 17 Q CA 1.300 57.152 55.803 0.081 0.000 0.877 17 Q CB -2.463 26.316 28.738 0.070 0.000 1.250 17 Q HN 0.896 nan 8.270 nan 0.000 0.481 18 L N -1.084 120.212 121.223 0.121 0.000 2.191 18 L HA -0.196 4.142 4.340 -0.004 0.000 0.212 18 L C 2.275 179.244 176.870 0.165 0.000 1.103 18 L CA 1.624 56.544 54.840 0.134 0.000 0.769 18 L CB -0.399 41.721 42.059 0.102 0.000 0.908 18 L HN 0.357 nan 8.230 nan 0.000 0.438 19 H N 0.407 119.504 119.070 0.046 0.000 2.326 19 H HA -0.098 4.455 4.556 -0.004 0.000 0.301 19 H C 2.129 177.483 175.328 0.044 0.000 1.081 19 H CA 1.499 57.567 56.048 0.032 0.000 1.334 19 H CB 0.088 29.853 29.762 0.004 0.000 1.385 19 H HN 0.236 nan 8.280 nan 0.000 0.504 20 A N 0.682 123.472 122.820 -0.051 0.000 1.969 20 A HA 0.006 4.324 4.320 -0.004 0.000 0.218 20 A C 2.591 180.317 177.584 0.238 0.000 1.169 20 A CA 1.455 53.433 52.037 -0.098 0.000 0.635 20 A CB -1.150 17.671 19.000 -0.298 0.000 0.810 20 A HN 0.588 nan 8.150 nan 0.000 0.445 21 A N -1.055 121.919 122.820 0.255 0.000 1.972 21 A HA 0.071 4.389 4.320 -0.004 0.000 0.219 21 A C 2.399 180.118 177.584 0.224 0.000 1.169 21 A CA 2.713 54.931 52.037 0.301 0.000 0.635 21 A CB -0.711 18.422 19.000 0.222 0.000 0.810 21 A HN 1.137 nan 8.150 nan 0.000 0.446 22 M N -1.056 118.630 119.600 0.143 0.000 2.595 22 M HA 0.649 5.127 4.480 -0.004 0.000 0.248 22 M C 1.273 177.633 176.300 0.100 0.000 1.119 22 M CA 0.906 56.267 55.300 0.101 0.000 1.079 22 M CB -2.100 30.552 32.600 0.086 0.000 1.472 22 M HN 0.852 nan 8.290 nan 0.000 0.501 23 A N 1.073 123.961 122.820 0.112 0.000 2.483 23 A HA 0.343 4.661 4.320 -0.004 0.000 0.238 23 A C 0.485 178.176 177.584 0.180 0.000 1.070 23 A CA 0.143 52.220 52.037 0.066 0.000 0.770 23 A CB -0.031 18.945 19.000 -0.041 0.000 1.008 23 A HN 0.602 nan 8.150 nan 0.000 0.497 24 D N 0.104 120.569 120.400 0.109 0.000 2.339 24 D HA 0.072 4.710 4.640 -0.004 0.000 0.217 24 D C 0.587 176.984 176.300 0.161 0.000 1.050 24 D CA 1.394 55.474 54.000 0.134 0.000 0.856 24 D CB 0.190 41.032 40.800 0.071 0.000 0.922 24 D HN 0.729 nan 8.370 nan 0.000 0.518 25 T N -3.612 111.009 114.554 0.113 0.000 2.903 25 T HA 0.282 4.630 4.350 -0.004 0.000 0.299 25 T C 0.571 175.210 174.700 -0.102 0.000 1.093 25 T CA -0.869 61.282 62.100 0.084 0.000 1.002 25 T CB 1.428 70.318 68.868 0.036 0.000 1.127 25 T HN -0.151 nan 8.240 nan 0.000 0.488 26 F N 1.405 121.230 119.950 -0.209 0.000 2.134 26 F HA 0.017 4.541 4.527 -0.004 0.000 0.299 26 F C 1.908 177.572 175.800 -0.227 0.000 1.097 26 F CA 1.238 58.988 58.000 -0.417 0.000 1.264 26 F CB -0.144 38.755 39.000 -0.168 0.000 1.001 26 F HN 0.543 nan 8.300 nan 0.000 0.479 27 L N 1.001 122.164 121.223 -0.100 0.000 2.012 27 L HA -0.222 4.116 4.340 -0.004 0.000 0.210 27 L C 2.221 178.951 176.870 -0.234 0.000 1.073 27 L CA 2.320 57.069 54.840 -0.152 0.000 0.748 27 L CB -1.227 40.813 42.059 -0.031 0.000 0.891 27 L HN 0.242 nan 8.230 nan 0.000 0.431 28 E N -1.325 118.760 120.200 -0.192 0.000 2.150 28 E HA -0.269 4.079 4.350 -0.004 0.000 0.193 28 E C 2.212 178.649 176.600 -0.273 0.000 0.985 28 E CA 1.493 57.780 56.400 -0.189 0.000 0.814 28 E CB -0.320 29.308 29.700 -0.120 0.000 0.752 28 E HN 0.744 nan 8.360 nan 0.000 0.466 29 H N -0.263 118.510 119.070 -0.495 0.000 2.290 29 H HA -0.102 4.452 4.556 -0.003 0.000 0.298 29 H C 1.962 176.986 175.328 -0.507 0.000 1.087 29 H CA 2.568 58.274 56.048 -0.570 0.000 1.291 29 H CB -0.188 28.981 29.762 -0.988 0.000 1.369 29 H HN 0.168 nan 8.280 nan 0.000 0.492 30 M N -0.656 118.527 119.600 -0.695 0.000 2.080 30 M HA -0.235 4.243 4.480 -0.004 0.000 0.260 30 M C 2.562 178.640 176.300 -0.369 0.000 1.068 30 M CA 1.743 56.706 55.300 -0.562 0.000 1.109 30 M CB -0.393 31.919 32.600 -0.481 0.000 1.342 30 M HN 0.435 nan 8.290 nan 0.000 0.405 31 C N -0.151 118.975 119.300 -0.291 0.000 2.409 31 C HA -0.137 4.321 4.460 -0.004 0.000 0.284 31 C C 2.484 177.365 174.990 -0.182 0.000 1.354 31 C CA 0.915 59.816 59.018 -0.194 0.000 1.787 31 C CB -1.360 26.291 27.740 -0.149 0.000 1.900 31 C HN 0.451 nan 8.230 nan 0.000 0.520 32 R N -0.333 120.015 120.500 -0.253 0.000 2.312 32 R HA 0.236 4.574 4.340 -0.004 0.000 0.205 32 R C 0.185 176.374 176.300 -0.184 0.000 0.904 32 R CA -0.160 55.815 56.100 -0.208 0.000 1.052 32 R CB -0.003 30.094 30.300 -0.339 0.000 1.014 32 R HN 0.479 nan 8.270 nan 0.000 0.503 33 L N 2.095 123.162 121.223 -0.260 0.000 2.540 33 L HA -0.029 4.309 4.340 -0.004 0.000 0.276 33 L C -0.095 176.712 176.870 -0.105 0.000 1.212 33 L CA 0.456 55.172 54.840 -0.207 0.000 0.893 33 L CB 0.109 42.027 42.059 -0.234 0.000 1.138 33 L HN -0.052 nan 8.230 nan 0.000 0.491 34 D N 3.365 123.727 120.400 -0.062 0.000 2.542 34 D HA 0.210 4.847 4.640 -0.004 0.000 0.252 34 D C 0.733 177.019 176.300 -0.023 0.000 1.222 34 D CA -0.573 53.410 54.000 -0.028 0.000 0.895 34 D CB 1.381 42.183 40.800 0.002 0.000 1.207 34 D HN 0.450 nan 8.370 nan 0.000 0.558 35 I N -0.103 120.453 120.570 -0.024 0.000 2.916 35 I HA 0.025 4.192 4.170 -0.004 0.000 0.267 35 I C 0.190 176.300 176.117 -0.011 0.000 1.263 35 I CA 0.816 62.105 61.300 -0.019 0.000 1.471 35 I CB 0.207 38.195 38.000 -0.020 0.000 1.089 35 I HN 0.024 nan 8.210 nan 0.000 0.468 36 D N 1.015 121.409 120.400 -0.009 0.000 2.363 36 D HA 0.103 4.741 4.640 -0.004 0.000 0.214 36 D C 0.473 176.772 176.300 -0.002 0.000 1.093 36 D CA 0.341 54.338 54.000 -0.006 0.000 0.837 36 D CB 0.570 41.365 40.800 -0.008 0.000 0.948 36 D HN 0.214 nan 8.370 nan 0.000 0.507 37 S N 2.143 117.844 115.700 0.002 0.000 2.466 37 S HA 0.363 4.831 4.470 -0.004 0.000 0.313 37 S C -2.619 171.987 174.600 0.010 0.000 1.078 37 S CA -1.500 56.706 58.200 0.010 0.000 1.115 37 S CB 0.661 63.873 63.200 0.020 0.000 1.006 37 S HN -0.158 nan 8.310 nan 0.000 0.487 38 P HA 0.339 nan 4.420 nan 0.000 0.275 38 P C -2.572 174.735 177.300 0.012 0.000 1.228 38 P CA -1.570 61.535 63.100 0.009 0.000 0.786 38 P CB 0.047 31.753 31.700 0.009 0.000 0.927 39 P HA 0.146 nan 4.420 nan 0.000 0.274 39 P C 0.270 177.571 177.300 0.002 0.000 1.256 39 P CA -0.316 62.786 63.100 0.003 0.000 0.795 39 P CB 0.540 32.232 31.700 -0.014 0.000 1.038 40 I N -2.347 118.220 120.570 -0.006 0.000 3.327 40 I HA 0.084 4.252 4.170 -0.004 0.000 0.280 40 I C 1.026 177.135 176.117 -0.012 0.000 1.207 40 I CA -0.266 61.028 61.300 -0.011 0.000 1.280 40 I CB -0.587 37.390 38.000 -0.038 0.000 1.417 40 I HN 0.177 nan 8.210 nan 0.000 0.639 41 T N 2.154 116.721 114.554 0.022 0.000 2.904 41 T HA 0.087 4.435 4.350 -0.004 0.000 0.267 41 T C 1.016 175.746 174.700 0.050 0.000 1.059 41 T CA 0.934 63.085 62.100 0.086 0.000 1.137 41 T CB -0.274 68.700 68.868 0.176 0.000 0.879 41 T HN 0.750 nan 8.240 nan 0.000 0.467 42 A N 2.094 124.793 122.820 -0.201 0.000 2.477 42 A HA 0.452 4.770 4.320 -0.004 0.000 0.246 42 A C 0.509 177.956 177.584 -0.228 0.000 1.078 42 A CA -0.240 51.469 52.037 -0.546 0.000 0.770 42 A CB 0.196 18.550 19.000 -1.077 0.000 1.011 42 A HN 0.228 nan 8.150 nan 0.000 0.494 43 R N 2.403 122.842 120.500 -0.102 0.000 2.393 43 R HA 0.223 4.561 4.340 -0.004 0.000 0.315 43 R C -0.623 175.699 176.300 0.037 0.000 0.952 43 R CA -0.615 55.469 56.100 -0.026 0.000 0.842 43 R CB 0.817 31.132 30.300 0.025 0.000 1.163 43 R HN 0.864 nan 8.270 nan 0.000 0.450 44 N N 1.047 119.759 118.700 0.021 0.000 2.395 44 N HA -0.013 4.725 4.740 -0.004 0.000 0.175 44 N C -0.263 175.307 175.510 0.099 0.000 1.029 44 N CA 0.767 53.854 53.050 0.062 0.000 0.897 44 N CB 0.366 38.881 38.487 0.047 0.000 0.991 44 N HN 0.446 nan 8.380 nan 0.000 0.441 45 T N 0.887 115.488 114.554 0.079 0.000 2.761 45 T HA 0.386 4.733 4.350 -0.004 0.000 0.296 45 T C 0.734 175.488 174.700 0.090 0.000 0.934 45 T CA -0.594 61.550 62.100 0.074 0.000 1.091 45 T CB 1.086 69.981 68.868 0.046 0.000 0.896 45 T HN 0.113 nan 8.240 nan 0.000 0.515 46 G N 2.918 111.774 108.800 0.093 0.000 2.441 46 G HA2 0.449 4.406 3.960 -0.004 0.000 0.243 46 G HA3 0.449 4.406 3.960 -0.004 0.000 0.243 46 G C -0.303 174.623 174.900 0.045 0.000 1.281 46 G CA -0.503 44.648 45.100 0.086 0.000 0.854 46 G HN 0.767 nan 8.290 nan 0.000 0.560 47 I N 2.107 122.691 120.570 0.022 0.000 2.339 47 I HA 0.283 4.450 4.170 -0.004 0.000 0.290 47 I C -0.149 175.971 176.117 0.004 0.000 0.994 47 I CA -0.430 60.883 61.300 0.021 0.000 1.191 47 I CB 1.598 39.619 38.000 0.036 0.000 1.343 47 I HN 0.227 nan 8.210 nan 0.000 0.458 48 I N 6.029 126.617 120.570 0.030 0.000 2.321 48 I HA 0.307 4.475 4.170 -0.004 0.000 0.291 48 I C -0.609 175.548 176.117 0.066 0.000 0.998 48 I CA -0.322 61.015 61.300 0.062 0.000 1.227 48 I CB 1.186 39.257 38.000 0.118 0.000 1.368 48 I HN 0.518 nan 8.210 nan 0.000 0.466 49 C N 4.141 123.478 119.300 0.061 0.000 2.322 49 C HA 0.406 4.864 4.460 -0.004 0.000 0.324 49 C C 0.653 175.692 174.990 0.082 0.000 1.284 49 C CA -0.636 58.420 59.018 0.062 0.000 1.606 49 C CB 0.902 28.666 27.740 0.041 0.000 2.251 49 C HN 0.672 nan 8.230 nan 0.000 0.502 50 T N 5.091 119.701 114.554 0.093 0.000 2.814 50 T HA 0.289 4.637 4.350 -0.004 0.000 0.297 50 T C 0.259 175.017 174.700 0.097 0.000 0.956 50 T CA 0.023 62.188 62.100 0.109 0.000 1.123 50 T CB 0.071 69.009 68.868 0.117 0.000 0.902 50 T HN 0.356 nan 8.240 nan 0.000 0.528 51 I N 3.123 123.758 120.570 0.107 0.000 2.385 51 I HA 0.645 4.813 4.170 -0.004 0.000 0.294 51 I C 0.900 177.091 176.117 0.123 0.000 0.988 51 I CA -0.190 61.168 61.300 0.097 0.000 1.265 51 I CB 0.858 38.909 38.000 0.086 0.000 1.388 51 I HN 0.813 nan 8.210 nan 0.000 0.480 52 G N 6.523 115.385 108.800 0.103 0.000 2.815 52 G HA2 0.478 4.436 3.960 -0.004 0.000 0.305 52 G HA3 0.478 4.436 3.960 -0.004 0.000 0.305 52 G C -2.446 172.512 174.900 0.098 0.000 1.277 52 G CA -0.335 44.837 45.100 0.121 0.000 0.795 52 G HN 0.283 nan 8.290 nan 0.000 0.528 53 P HA -0.118 nan 4.420 nan 0.000 0.217 53 P C 1.770 179.091 177.300 0.036 0.000 1.148 53 P CA 2.215 65.355 63.100 0.067 0.000 0.828 53 P CB 0.010 31.735 31.700 0.042 0.000 0.783 54 A N -0.051 122.786 122.820 0.029 0.000 2.119 54 A HA -0.018 4.299 4.320 -0.004 0.000 0.217 54 A C 1.768 179.363 177.584 0.017 0.000 1.153 54 A CA 1.644 53.689 52.037 0.013 0.000 0.692 54 A CB -0.727 18.278 19.000 0.008 0.000 0.799 54 A HN 0.392 nan 8.150 nan 0.000 0.458 55 S N -2.529 113.189 115.700 0.030 0.000 3.082 55 S HA 0.299 4.767 4.470 -0.004 0.000 0.253 55 S C 0.862 175.480 174.600 0.029 0.000 0.961 55 S CA -0.023 58.196 58.200 0.031 0.000 1.129 55 S CB -0.049 63.175 63.200 0.039 0.000 1.083 55 S HN 0.525 nan 8.310 nan 0.000 0.605 56 R N 2.199 122.712 120.500 0.021 0.000 2.225 56 R HA 0.216 4.554 4.340 -0.004 0.000 0.194 56 R C 0.671 176.965 176.300 -0.010 0.000 0.957 56 R CA 0.855 56.957 56.100 0.003 0.000 1.042 56 R CB 0.158 30.453 30.300 -0.008 0.000 1.004 56 R HN 0.493 nan 8.270 nan 0.000 0.509 57 S N -0.323 115.375 115.700 -0.003 0.000 2.572 57 S HA 0.025 4.493 4.470 -0.004 0.000 0.279 57 S C 1.450 176.053 174.600 0.004 0.000 1.341 57 S CA -0.633 57.564 58.200 -0.005 0.000 1.043 57 S CB 1.700 64.899 63.200 -0.002 0.000 0.887 57 S HN -0.016 nan 8.310 nan 0.000 0.516 58 V N 2.259 122.174 119.914 0.001 0.000 2.332 58 V HA -0.207 3.911 4.120 -0.004 0.000 0.248 58 V C 2.763 178.868 176.094 0.018 0.000 1.055 58 V CA 2.416 64.722 62.300 0.011 0.000 1.038 58 V CB -1.257 30.567 31.823 0.001 0.000 0.651 58 V HN 1.077 nan 8.190 nan 0.000 0.450 59 E N -0.016 120.189 120.200 0.009 0.000 2.049 59 E HA -0.271 4.077 4.350 -0.004 0.000 0.198 59 E C 2.194 178.810 176.600 0.028 0.000 1.007 59 E CA 2.215 58.622 56.400 0.011 0.000 0.809 59 E CB -0.178 29.524 29.700 0.004 0.000 0.749 59 E HN 0.638 nan 8.360 nan 0.000 0.450 60 T N 1.193 115.762 114.554 0.025 0.000 2.857 60 T HA -0.056 4.291 4.350 -0.004 0.000 0.266 60 T C 1.917 176.643 174.700 0.044 0.000 1.048 60 T CA 0.764 62.883 62.100 0.030 0.000 1.139 60 T CB -0.124 68.756 68.868 0.020 0.000 0.874 60 T HN 0.134 nan 8.240 nan 0.000 0.455 61 L N 0.484 121.735 121.223 0.047 0.000 2.083 61 L HA -0.125 4.212 4.340 -0.004 0.000 0.209 61 L C 2.597 179.528 176.870 0.101 0.000 1.083 61 L CA 1.401 56.277 54.840 0.060 0.000 0.752 61 L CB -0.390 41.701 42.059 0.054 0.000 0.899 61 L HN 0.208 nan 8.230 nan 0.000 0.433 62 K N -0.448 120.034 120.400 0.135 0.000 2.063 62 K HA -0.182 4.136 4.320 -0.004 0.000 0.208 62 K C 2.076 178.811 176.600 0.224 0.000 1.048 62 K CA 1.243 57.687 56.287 0.263 0.000 0.928 62 K CB -0.038 32.566 32.500 0.174 0.000 0.713 62 K HN 0.215 nan 8.250 nan 0.000 0.442 63 E N 0.258 120.531 120.200 0.123 0.000 2.106 63 E HA -0.109 4.239 4.350 -0.004 0.000 0.192 63 E C 1.997 178.622 176.600 0.041 0.000 0.984 63 E CA 0.892 57.339 56.400 0.079 0.000 0.806 63 E CB -0.064 29.669 29.700 0.056 0.000 0.750 63 E HN 0.307 nan 8.360 nan 0.000 0.458 64 M N 0.276 119.898 119.600 0.037 0.000 2.080 64 M HA -0.135 4.343 4.480 -0.004 0.000 0.260 64 M C 2.484 178.768 176.300 -0.026 0.000 1.068 64 M CA 1.219 56.526 55.300 0.011 0.000 1.109 64 M CB -0.858 31.753 32.600 0.019 0.000 1.342 64 M HN 0.088 nan 8.290 nan 0.000 0.405 65 I N 0.045 120.595 120.570 -0.034 0.000 2.179 65 I HA -0.315 3.853 4.170 -0.004 0.000 0.242 65 I C 2.321 178.327 176.117 -0.186 0.000 1.088 65 I CA 1.377 62.596 61.300 -0.136 0.000 1.357 65 I CB -0.403 37.483 38.000 -0.192 0.000 1.051 65 I HN 0.293 nan 8.210 nan 0.000 0.409 66 K N 0.358 120.677 120.400 -0.134 0.000 2.147 66 K HA -0.102 4.216 4.320 -0.004 0.000 0.205 66 K C 2.146 178.679 176.600 -0.112 0.000 1.049 66 K CA 1.433 57.647 56.287 -0.120 0.000 0.936 66 K CB -0.158 32.340 32.500 -0.004 0.000 0.722 66 K HN 0.148 nan 8.250 nan 0.000 0.446 67 S N -0.865 114.785 115.700 -0.084 0.000 2.489 67 S HA 0.018 4.486 4.470 -0.004 0.000 0.228 67 S C 1.287 175.797 174.600 -0.150 0.000 0.995 67 S CA 0.993 59.136 58.200 -0.095 0.000 0.934 67 S CB 0.449 63.630 63.200 -0.032 0.000 0.771 67 S HN 0.638 nan 8.310 nan 0.000 0.522 68 G N 0.726 109.448 108.800 -0.130 0.000 2.370 68 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.174 68 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.174 68 G C 0.113 174.973 174.900 -0.066 0.000 1.002 68 G CA -0.210 44.826 45.100 -0.105 0.000 0.730 68 G HN 0.386 nan 8.290 nan 0.000 0.497 69 M N 1.402 120.957 119.600 -0.074 0.000 2.290 69 M HA 0.244 4.722 4.480 -0.004 0.000 0.356 69 M C 0.987 177.184 176.300 -0.171 0.000 1.448 69 M CA 1.154 56.404 55.300 -0.083 0.000 0.993 69 M CB 0.066 32.632 32.600 -0.056 0.000 1.934 69 M HN 0.267 nan 8.290 nan 0.000 0.461 70 N N 2.717 121.279 118.700 -0.231 0.000 2.463 70 N HA 0.179 4.917 4.740 -0.004 0.000 0.183 70 N C -1.042 174.226 175.510 -0.403 0.000 1.064 70 N CA -0.121 52.608 53.050 -0.536 0.000 0.879 70 N CB 0.912 38.965 38.487 -0.723 0.000 1.148 70 N HN 0.417 nan 8.380 nan 0.000 0.451 71 V N 0.777 120.592 119.914 -0.165 0.000 2.623 71 V HA 0.653 4.771 4.120 -0.004 0.000 0.304 71 V C -0.977 175.114 176.094 -0.005 0.000 1.054 71 V CA -1.257 61.013 62.300 -0.050 0.000 0.882 71 V CB 1.626 33.473 31.823 0.040 0.000 1.002 71 V HN 0.085 nan 8.190 nan 0.000 0.424 72 A N 4.749 127.568 122.820 -0.003 0.000 2.269 72 A HA 0.693 5.011 4.320 -0.004 0.000 0.302 72 A C 0.083 177.679 177.584 0.019 0.000 1.266 72 A CA -0.424 51.624 52.037 0.019 0.000 0.894 72 A CB 0.267 19.279 19.000 0.020 0.000 1.147 72 A HN 0.852 nan 8.150 nan 0.000 0.537 73 R N 3.853 124.388 120.500 0.058 0.000 2.265 73 R HA 0.551 4.888 4.340 -0.004 0.000 0.319 73 R C -1.353 175.006 176.300 0.097 0.000 1.006 73 R CA -0.448 55.686 56.100 0.057 0.000 0.880 73 R CB 0.474 30.878 30.300 0.174 0.000 1.077 73 R HN 0.702 nan 8.270 nan 0.000 0.454 74 L N 4.200 125.483 121.223 0.099 0.000 2.287 74 L HA 0.320 4.658 4.340 -0.004 0.000 0.287 74 L C -0.212 176.798 176.870 0.234 0.000 1.022 74 L CA -1.017 53.936 54.840 0.188 0.000 0.814 74 L CB 1.421 43.623 42.059 0.238 0.000 1.217 74 L HN 0.600 nan 8.230 nan 0.000 0.420 75 N N 2.604 121.441 118.700 0.227 0.000 2.415 75 N HA 0.156 4.894 4.740 -0.004 0.000 0.246 75 N C 0.127 175.761 175.510 0.207 0.000 1.078 75 N CA -0.205 52.982 53.050 0.228 0.000 0.942 75 N CB 0.542 39.160 38.487 0.217 0.000 1.140 75 N HN 0.340 nan 8.380 nan 0.000 0.501 76 F N 1.280 121.207 119.950 -0.039 0.000 2.804 76 F HA 0.109 4.634 4.527 -0.004 0.000 0.303 76 F C 2.089 177.886 175.800 -0.005 0.000 1.154 76 F CA 0.074 58.053 58.000 -0.035 0.000 1.401 76 F CB -0.066 38.875 39.000 -0.097 0.000 1.106 76 F HN 0.451 nan 8.300 nan 0.000 0.568 77 S N -1.359 114.355 115.700 0.022 0.000 2.442 77 S HA -0.104 4.364 4.470 -0.004 0.000 0.236 77 S C 0.490 174.809 174.600 -0.469 0.000 1.007 77 S CA 0.945 58.999 58.200 -0.243 0.000 0.965 77 S CB -0.395 62.563 63.200 -0.402 0.000 0.773 77 S HN 0.331 nan 8.310 nan 0.000 0.504 78 H N -0.879 118.255 119.070 0.107 0.000 2.894 78 H HA 0.559 5.113 4.556 -0.004 0.000 0.368 78 H C 0.510 175.838 175.328 -0.000 0.000 1.181 78 H CA -0.201 55.863 56.048 0.027 0.000 1.146 78 H CB 1.078 30.830 29.762 -0.016 0.000 1.839 78 H HN 0.282 nan 8.280 nan 0.000 0.557 79 G N 0.914 109.685 108.800 -0.049 0.000 2.705 79 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.686 79 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.686 79 G C 0.023 174.788 174.900 -0.225 0.000 1.285 79 G CA -0.316 44.570 45.100 -0.356 0.000 0.800 79 G HN 0.882 nan 8.290 nan 0.000 0.611 80 T N -1.587 112.825 114.554 -0.237 0.000 2.874 80 T HA 0.550 4.898 4.350 -0.004 0.000 0.281 80 T C 1.354 176.043 174.700 -0.018 0.000 0.994 80 T CA 0.485 62.527 62.100 -0.096 0.000 1.015 80 T CB 1.288 70.114 68.868 -0.070 0.000 1.028 80 T HN 0.682 nan 8.240 nan 0.000 0.523 81 H N -0.284 118.670 119.070 -0.195 0.000 2.352 81 H HA -0.119 4.434 4.556 -0.004 0.000 0.299 81 H C 2.284 177.529 175.328 -0.138 0.000 1.097 81 H CA 1.616 57.388 56.048 -0.461 0.000 1.311 81 H CB 0.229 29.632 29.762 -0.598 0.000 1.377 81 H HN 0.887 nan 8.280 nan 0.000 0.504 82 E N 0.686 120.949 120.200 0.104 0.000 2.070 82 E HA -0.266 4.081 4.350 -0.004 0.000 0.197 82 E C 2.011 178.677 176.600 0.109 0.000 1.004 82 E CA 1.316 57.789 56.400 0.122 0.000 0.805 82 E CB -0.220 29.530 29.700 0.083 0.000 0.744 82 E HN 0.487 nan 8.360 nan 0.000 0.451 83 Y N 0.822 121.068 120.300 -0.091 0.000 2.145 83 Y HA -0.267 4.281 4.550 -0.004 0.000 0.286 83 Y C 2.361 178.178 175.900 -0.138 0.000 1.145 83 Y CA 2.295 60.295 58.100 -0.166 0.000 1.148 83 Y CB -0.247 38.020 38.460 -0.322 0.000 0.981 83 Y HN 0.226 nan 8.280 nan 0.000 0.507 84 H N -0.642 118.481 119.070 0.088 0.000 2.389 84 H HA -0.052 4.502 4.556 -0.004 0.000 0.299 84 H C 2.354 177.801 175.328 0.199 0.000 1.081 84 H CA 1.139 57.225 56.048 0.063 0.000 1.345 84 H CB -0.761 28.969 29.762 -0.052 0.000 1.393 84 H HN 0.507 nan 8.280 nan 0.000 0.520 85 A N 1.278 124.370 122.820 0.453 0.000 1.908 85 A HA -0.207 4.111 4.320 -0.004 0.000 0.218 85 A C 2.335 179.995 177.584 0.128 0.000 1.181 85 A CA 1.800 54.048 52.037 0.351 0.000 0.627 85 A CB -0.384 18.840 19.000 0.374 0.000 0.818 85 A HN 0.466 nan 8.150 nan 0.000 0.445 86 E N -0.914 119.306 120.200 0.033 0.000 2.051 86 E HA -0.125 4.223 4.350 -0.004 0.000 0.192 86 E C 2.133 178.678 176.600 -0.092 0.000 0.991 86 E CA 1.622 57.986 56.400 -0.061 0.000 0.799 86 E CB -0.338 29.273 29.700 -0.148 0.000 0.748 86 E HN 0.610 nan 8.360 nan 0.000 0.449 87 T N 1.456 115.920 114.554 -0.150 0.000 2.684 87 T HA -0.170 4.178 4.350 -0.004 0.000 0.267 87 T C 1.973 176.674 174.700 0.001 0.000 1.036 87 T CA 1.103 63.142 62.100 -0.101 0.000 1.148 87 T CB -0.258 68.568 68.868 -0.070 0.000 0.863 87 T HN 0.115 nan 8.240 nan 0.000 0.436 88 I N 0.794 121.397 120.570 0.054 0.000 2.208 88 I HA -0.201 3.966 4.170 -0.004 0.000 0.245 88 I C 2.637 178.771 176.117 0.029 0.000 1.097 88 I CA 1.352 62.684 61.300 0.054 0.000 1.363 88 I CB -0.336 37.704 38.000 0.067 0.000 1.051 88 I HN 0.209 nan 8.210 nan 0.000 0.413 89 K N 1.055 121.468 120.400 0.022 0.000 2.063 89 K HA -0.216 4.102 4.320 -0.004 0.000 0.208 89 K C 1.930 178.537 176.600 0.012 0.000 1.048 89 K CA 1.807 58.103 56.287 0.014 0.000 0.928 89 K CB -0.014 32.492 32.500 0.010 0.000 0.713 89 K HN 0.224 nan 8.250 nan 0.000 0.442 90 N N 0.394 119.093 118.700 -0.000 0.000 2.120 90 N HA -0.142 4.595 4.740 -0.004 0.000 0.188 90 N C 1.757 177.281 175.510 0.023 0.000 1.024 90 N CA 1.267 54.318 53.050 0.002 0.000 0.852 90 N CB -0.439 38.036 38.487 -0.020 0.000 1.003 90 N HN -0.000 nan 8.380 nan 0.000 0.424 91 V N 1.386 121.316 119.914 0.027 0.000 2.287 91 V HA -0.226 3.892 4.120 -0.004 0.000 0.248 91 V C 2.294 178.424 176.094 0.060 0.000 1.053 91 V CA 1.633 63.958 62.300 0.042 0.000 1.027 91 V CB -0.381 31.464 31.823 0.037 0.000 0.646 91 V HN 0.288 nan 8.190 nan 0.000 0.447 92 R N -0.422 120.111 120.500 0.055 0.000 2.075 92 R HA -0.117 4.221 4.340 -0.004 0.000 0.232 92 R C 2.430 178.778 176.300 0.080 0.000 1.126 92 R CA 1.850 57.993 56.100 0.071 0.000 0.963 92 R CB -0.747 29.584 30.300 0.051 0.000 0.858 92 R HN 0.508 nan 8.270 nan 0.000 0.435 93 T N 0.997 115.583 114.554 0.054 0.000 2.684 93 T HA -0.180 4.168 4.350 -0.004 0.000 0.267 93 T C 1.963 176.698 174.700 0.058 0.000 1.036 93 T CA 1.556 63.682 62.100 0.042 0.000 1.148 93 T CB -0.278 68.601 68.868 0.018 0.000 0.863 93 T HN 0.389 nan 8.240 nan 0.000 0.436 94 A N 1.320 124.186 122.820 0.076 0.000 1.877 94 A HA -0.114 4.204 4.320 -0.004 0.000 0.216 94 A C 2.588 180.321 177.584 0.249 0.000 1.186 94 A CA 2.077 54.184 52.037 0.117 0.000 0.620 94 A CB -1.281 17.792 19.000 0.122 0.000 0.822 94 A HN 0.476 nan 8.150 nan 0.000 0.443 95 T N 0.176 114.868 114.554 0.231 0.000 2.708 95 T HA -0.110 4.238 4.350 -0.004 0.000 0.266 95 T C 1.672 176.644 174.700 0.453 0.000 1.037 95 T CA 1.552 63.826 62.100 0.291 0.000 1.146 95 T CB -0.242 68.727 68.868 0.169 0.000 0.865 95 T HN 0.440 nan 8.240 nan 0.000 0.435 96 E N 1.464 121.853 120.200 0.316 0.000 2.418 96 E HA -0.023 4.325 4.350 -0.004 0.000 0.197 96 E C 2.484 179.181 176.600 0.160 0.000 1.026 96 E CA 0.658 57.218 56.400 0.267 0.000 0.862 96 E CB -0.492 29.285 29.700 0.128 0.000 0.799 96 E HN 0.662 nan 8.360 nan 0.000 0.518 97 S N -0.079 115.662 115.700 0.068 0.000 2.419 97 S HA -0.128 4.340 4.470 -0.004 0.000 0.235 97 S C 1.596 176.062 174.600 -0.223 0.000 1.019 97 S CA 0.693 58.802 58.200 -0.152 0.000 0.982 97 S CB -0.526 62.472 63.200 -0.336 0.000 0.789 97 S HN 0.182 nan 8.310 nan 0.000 0.490 98 F N 1.411 121.453 119.950 0.153 0.000 2.765 98 F HA 0.540 5.065 4.527 -0.003 0.000 0.302 98 F C 2.377 178.324 175.800 0.245 0.000 1.111 98 F CA -0.036 58.074 58.000 0.184 0.000 1.359 98 F CB -0.341 38.766 39.000 0.179 0.000 1.097 98 F HN 0.278 nan 8.300 nan 0.000 0.577 99 A N 0.101 123.106 122.820 0.309 0.000 2.067 99 A HA -0.160 4.158 4.320 -0.004 0.000 0.219 99 A C 2.331 179.919 177.584 0.007 0.000 1.158 99 A CA 1.665 53.709 52.037 0.013 0.000 0.661 99 A CB -0.901 17.981 19.000 -0.196 0.000 0.801 99 A HN 0.367 nan 8.150 nan 0.000 0.452 100 S N -0.952 114.773 115.700 0.042 0.000 2.481 100 S HA -0.058 4.410 4.470 -0.004 0.000 0.231 100 S C 0.421 175.050 174.600 0.048 0.000 0.996 100 S CA 0.819 59.031 58.200 0.019 0.000 0.942 100 S CB -0.123 63.080 63.200 0.005 0.000 0.768 100 S HN 0.401 nan 8.310 nan 0.000 0.520 101 D N 1.827 122.289 120.400 0.102 0.000 2.464 101 D HA 0.425 5.063 4.640 -0.004 0.000 0.243 101 D C -2.205 174.202 176.300 0.179 0.000 1.104 101 D CA -2.487 51.586 54.000 0.121 0.000 0.883 101 D CB 1.833 42.708 40.800 0.124 0.000 1.050 101 D HN -0.028 nan 8.370 nan 0.000 0.524 102 P HA -0.089 nan 4.420 nan 0.000 0.219 102 P C 1.616 179.168 177.300 0.420 0.000 1.146 102 P CA 0.395 63.637 63.100 0.237 0.000 0.808 102 P CB 0.427 32.192 31.700 0.109 0.000 0.779 103 I N -1.453 119.315 120.570 0.331 0.000 2.394 103 I HA -0.132 4.036 4.170 -0.004 0.000 0.251 103 I C 2.041 178.242 176.117 0.139 0.000 1.136 103 I CA 1.473 62.909 61.300 0.226 0.000 1.425 103 I CB -1.265 36.812 38.000 0.129 0.000 1.079 103 I HN 0.039 nan 8.210 nan 0.000 0.425 104 L N -1.487 119.840 121.223 0.173 0.000 2.590 104 L HA 0.055 4.393 4.340 -0.004 0.000 0.227 104 L C 0.694 177.664 176.870 0.166 0.000 1.099 104 L CA -0.260 54.661 54.840 0.136 0.000 0.872 104 L CB -0.276 41.867 42.059 0.139 0.000 1.088 104 L HN 0.057 nan 8.230 nan 0.000 0.479 105 Y N 2.618 122.992 120.300 0.123 0.000 2.717 105 Y HA 0.022 4.570 4.550 -0.004 0.000 0.330 105 Y C 0.317 176.228 175.900 0.019 0.000 1.217 105 Y CA 0.042 58.208 58.100 0.110 0.000 1.506 105 Y CB 0.265 38.812 38.460 0.145 0.000 1.268 105 Y HN -0.004 nan 8.280 nan 0.000 0.561 106 R N 7.661 127.766 120.500 -0.658 0.000 2.409 106 R HA 0.349 4.687 4.340 -0.004 0.000 0.313 106 R C -2.606 173.211 176.300 -0.806 0.000 0.953 106 R CA -2.012 53.727 56.100 -0.601 0.000 0.849 106 R CB 1.260 31.312 30.300 -0.413 0.000 1.171 106 R HN 0.495 nan 8.270 nan 0.000 0.458 107 P HA -0.018 nan 4.420 nan 0.000 0.267 107 P C -0.861 176.412 177.300 -0.045 0.000 1.200 107 P CA -0.089 62.866 63.100 -0.243 0.000 0.772 107 P CB 0.683 32.360 31.700 -0.039 0.000 0.855 108 V N 1.989 121.889 119.914 -0.024 0.000 2.525 108 V HA 0.580 4.698 4.120 -0.004 0.000 0.299 108 V C 0.180 176.297 176.094 0.038 0.000 1.034 108 V CA -0.855 61.426 62.300 -0.032 0.000 0.863 108 V CB 1.614 33.397 31.823 -0.068 0.000 0.999 108 V HN 0.689 nan 8.190 nan 0.000 0.423 109 A N 4.473 127.326 122.820 0.055 0.000 2.286 109 A HA 0.837 5.155 4.320 -0.004 0.000 0.286 109 A C -0.464 177.124 177.584 0.007 0.000 1.097 109 A CA -0.436 51.637 52.037 0.059 0.000 0.821 109 A CB 1.135 20.197 19.000 0.104 0.000 1.076 109 A HN 0.732 nan 8.150 nan 0.000 0.490 110 V N 0.883 120.789 119.914 -0.012 0.000 2.448 110 V HA 0.631 4.748 4.120 -0.004 0.000 0.295 110 V C 0.317 176.338 176.094 -0.121 0.000 1.025 110 V CA -0.167 62.106 62.300 -0.044 0.000 0.859 110 V CB 1.162 32.970 31.823 -0.025 0.000 0.988 110 V HN 1.171 nan 8.190 nan 0.000 0.431 111 A N 5.330 128.027 122.820 -0.205 0.000 2.331 111 A HA 0.811 5.129 4.320 -0.004 0.000 0.320 111 A C -0.867 176.479 177.584 -0.397 0.000 1.138 111 A CA -0.534 51.219 52.037 -0.473 0.000 0.790 111 A CB 1.156 19.581 19.000 -0.958 0.000 1.206 111 A HN 0.909 nan 8.150 nan 0.000 0.470 112 L N 2.793 123.775 121.223 -0.401 0.000 2.257 112 L HA 0.376 4.714 4.340 -0.004 0.000 0.290 112 L C -0.803 175.878 176.870 -0.314 0.000 1.044 112 L CA -0.499 54.147 54.840 -0.324 0.000 0.810 112 L CB 0.777 42.573 42.059 -0.438 0.000 1.193 112 L HN 0.708 nan 8.230 nan 0.000 0.425 113 D N 4.118 124.449 120.400 -0.115 0.000 2.329 113 D HA 0.158 4.796 4.640 -0.004 0.000 0.232 113 D C -0.160 176.168 176.300 0.046 0.000 1.088 113 D CA -0.198 53.820 54.000 0.029 0.000 0.835 113 D CB 1.467 42.367 40.800 0.166 0.000 1.078 113 D HN 0.610 nan 8.370 nan 0.000 0.495 114 T N 0.927 115.486 114.554 0.008 0.000 2.860 114 T HA 0.115 4.463 4.350 -0.004 0.000 0.299 114 T C 1.288 176.044 174.700 0.092 0.000 1.045 114 T CA -0.459 61.655 62.100 0.022 0.000 1.071 114 T CB 2.018 70.889 68.868 0.005 0.000 0.985 114 T HN 0.438 nan 8.240 nan 0.000 0.537 115 K N 1.752 122.226 120.400 0.122 0.000 2.001 115 K HA 0.169 4.487 4.320 -0.004 0.000 0.208 115 K C 1.304 178.030 176.600 0.209 0.000 1.048 115 K CA 1.200 57.567 56.287 0.134 0.000 0.932 115 K CB -1.123 31.442 32.500 0.108 0.000 0.715 115 K HN 1.148 nan 8.250 nan 0.000 0.437 116 G N 0.438 109.341 108.800 0.172 0.000 2.698 116 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.233 116 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.233 116 G C -2.414 172.558 174.900 0.120 0.000 1.352 116 G CA -0.145 45.084 45.100 0.216 0.000 0.879 116 G HN 0.305 nan 8.290 nan 0.000 0.567 117 P HA 0.201 nan 4.420 nan 0.000 0.235 117 P C -0.013 176.958 177.300 -0.549 0.000 1.765 117 P CA 0.474 63.414 63.100 -0.267 0.000 1.034 117 P CB -0.156 31.358 31.700 -0.310 0.000 1.984 118 E N 1.372 121.409 120.200 -0.273 0.000 2.349 118 E HA 0.375 4.722 4.350 -0.004 0.000 0.265 118 E C 0.112 176.583 176.600 -0.214 0.000 1.064 118 E CA -0.717 55.546 56.400 -0.229 0.000 0.886 118 E CB 1.089 30.803 29.700 0.024 0.000 1.036 118 E HN 0.347 nan 8.360 nan 0.000 0.413 119 I N 3.008 123.467 120.570 -0.185 0.000 2.406 119 I HA 0.367 4.535 4.170 -0.004 0.000 0.290 119 I C -0.050 176.046 176.117 -0.036 0.000 0.999 119 I CA -0.671 60.554 61.300 -0.125 0.000 1.124 119 I CB 1.061 38.977 38.000 -0.140 0.000 1.289 119 I HN 0.188 nan 8.210 nan 0.000 0.441 120 R N 3.177 123.667 120.500 -0.017 0.000 2.750 120 R HA 0.534 4.872 4.340 -0.004 0.000 0.281 120 R C -0.281 176.041 176.300 0.037 0.000 0.972 120 R CA -0.670 55.456 56.100 0.043 0.000 0.912 120 R CB 2.479 32.837 30.300 0.095 0.000 1.187 120 R HN 0.756 nan 8.270 nan 0.000 0.464 121 T N -1.521 113.089 114.554 0.093 0.000 2.770 121 T HA 0.507 4.855 4.350 -0.004 0.000 0.281 121 T C 0.865 175.760 174.700 0.326 0.000 0.981 121 T CA -0.408 61.783 62.100 0.151 0.000 0.955 121 T CB 1.204 70.148 68.868 0.127 0.000 1.060 121 T HN 0.549 nan 8.240 nan 0.000 0.531 122 G N -0.595 108.477 108.800 0.452 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 -0.648 174.366 174.900 0.190 0.000 1.394 122 G CA -1.282 44.061 45.100 0.405 0.000 1.044 122 G HN 0.814 nan 8.290 nan 0.000 0.553 123 L N 0.827 122.109 121.223 0.099 0.000 2.305 123 L HA 0.282 4.620 4.340 -0.004 0.000 0.281 123 L C -0.038 176.868 176.870 0.059 0.000 1.085 123 L CA -0.818 54.057 54.840 0.058 0.000 0.813 123 L CB 1.392 43.458 42.059 0.012 0.000 1.157 123 L HN 0.207 nan 8.230 nan 0.000 0.436 124 I N 4.162 124.765 120.570 0.055 0.000 2.494 124 I HA -0.035 4.133 4.170 -0.004 0.000 0.289 124 I C 0.860 176.996 176.117 0.032 0.000 1.106 124 I CA 0.226 61.556 61.300 0.049 0.000 1.369 124 I CB -0.128 37.898 38.000 0.043 0.000 1.410 124 I HN 0.696 nan 8.210 nan 0.000 0.523 125 K N 4.902 125.321 120.400 0.032 0.000 3.156 125 K HA -0.246 4.071 4.320 -0.004 0.000 0.266 125 K C 1.070 177.671 176.600 0.003 0.000 0.966 125 K CA 0.535 56.833 56.287 0.018 0.000 0.719 125 K CB -1.725 30.786 32.500 0.019 0.000 1.333 125 K HN 1.112 nan 8.250 nan 0.000 0.468 126 G N -0.589 108.208 108.800 -0.006 0.000 2.189 126 G HA2 -0.384 3.573 3.960 -0.004 0.000 0.267 126 G HA3 -0.384 3.573 3.960 -0.004 0.000 0.267 126 G C 0.012 174.904 174.900 -0.014 0.000 0.975 126 G CA 0.610 45.698 45.100 -0.020 0.000 0.644 126 G HN 0.692 nan 8.290 nan 0.000 0.537 127 S N -0.879 114.819 115.700 -0.003 0.000 2.503 127 S HA 0.663 5.131 4.470 -0.004 0.000 0.301 127 S C 1.494 176.096 174.600 0.003 0.000 1.087 127 S CA 0.636 58.834 58.200 -0.003 0.000 1.042 127 S CB 1.519 64.720 63.200 0.000 0.000 1.043 127 S HN 1.169 nan 8.310 nan 0.000 0.489 128 G N 1.356 110.154 108.800 -0.003 0.000 2.511 128 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.217 128 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.217 128 G C 1.120 176.020 174.900 0.001 0.000 1.133 128 G CA 1.120 46.219 45.100 -0.002 0.000 0.792 128 G HN 0.885 nan 8.290 nan 0.000 0.539 129 T N -2.579 111.975 114.554 0.000 0.000 3.001 129 T HA 0.595 4.943 4.350 -0.004 0.000 0.251 129 T C 1.219 175.925 174.700 0.009 0.000 1.040 129 T CA 0.498 62.599 62.100 0.002 0.000 0.985 129 T CB 0.385 69.251 68.868 -0.003 0.000 1.011 129 T HN 0.314 nan 8.240 nan 0.000 0.509 130 A N 1.346 124.173 122.820 0.011 0.000 2.445 130 A HA 0.549 4.867 4.320 -0.004 0.000 0.242 130 A C 0.039 177.636 177.584 0.021 0.000 1.075 130 A CA -0.278 51.768 52.037 0.015 0.000 0.777 130 A CB 0.183 19.192 19.000 0.015 0.000 1.013 130 A HN 0.598 nan 8.150 nan 0.000 0.493 131 E N -0.620 119.592 120.200 0.021 0.000 2.369 131 E HA 0.560 4.908 4.350 -0.004 0.000 0.270 131 E C -1.197 175.418 176.600 0.024 0.000 0.909 131 E CA -0.895 55.520 56.400 0.025 0.000 0.775 131 E CB 2.287 32.001 29.700 0.024 0.000 1.270 131 E HN 0.689 nan 8.360 nan 0.000 0.445 132 V N -1.418 118.512 119.914 0.026 0.000 2.823 132 V HA 0.539 4.657 4.120 -0.004 0.000 0.312 132 V C -0.686 175.421 176.094 0.022 0.000 1.072 132 V CA -1.007 61.307 62.300 0.024 0.000 0.937 132 V CB 2.030 33.868 31.823 0.026 0.000 1.013 132 V HN 0.507 nan 8.190 nan 0.000 0.430 133 E N 3.487 123.698 120.200 0.018 0.000 2.194 133 E HA 0.491 4.839 4.350 -0.004 0.000 0.284 133 E C -0.817 175.791 176.600 0.014 0.000 1.035 133 E CA -0.173 56.237 56.400 0.016 0.000 0.836 133 E CB 1.767 31.475 29.700 0.014 0.000 1.070 133 E HN 0.686 nan 8.360 nan 0.000 0.401 134 L N 2.272 123.503 121.223 0.013 0.000 2.264 134 L HA 0.361 4.698 4.340 -0.004 0.000 0.289 134 L C 0.705 177.579 176.870 0.006 0.000 1.044 134 L CA -0.615 54.230 54.840 0.008 0.000 0.807 134 L CB 0.638 42.701 42.059 0.007 0.000 1.192 134 L HN 0.368 nan 8.230 nan 0.000 0.425 135 K N 2.281 122.682 120.400 0.003 0.000 2.183 135 K HA 0.665 4.982 4.320 -0.004 0.000 0.274 135 K C 0.174 176.773 176.600 -0.001 0.000 1.009 135 K CA -0.456 55.833 56.287 0.003 0.000 0.888 135 K CB 0.860 33.362 32.500 0.003 0.000 1.078 135 K HN 0.594 nan 8.250 nan 0.000 0.459 136 K N 0.217 120.617 120.400 -0.000 0.000 2.524 136 K HA 0.444 4.762 4.320 -0.004 0.000 0.279 136 K C 1.596 178.193 176.600 -0.005 0.000 0.993 136 K CA 0.720 57.005 56.287 -0.003 0.000 1.030 136 K CB -0.694 31.806 32.500 0.000 0.000 0.891 136 K HN 2.350 nan 8.250 nan 0.000 0.488 137 G N -0.310 108.484 108.800 -0.010 0.000 2.253 137 G HA2 0.057 4.015 3.960 -0.004 0.000 0.251 137 G HA3 0.057 4.015 3.960 -0.004 0.000 0.251 137 G C 0.787 175.681 174.900 -0.011 0.000 0.998 137 G CA 0.735 45.829 45.100 -0.010 0.000 0.621 137 G HN 2.112 nan 8.290 nan 0.000 0.524 138 A N -0.300 122.514 122.820 -0.010 0.000 2.327 138 A HA 0.685 5.003 4.320 -0.004 0.000 0.255 138 A C 0.749 178.324 177.584 -0.015 0.000 1.099 138 A CA 1.356 53.387 52.037 -0.010 0.000 0.801 138 A CB 0.397 19.392 19.000 -0.007 0.000 1.062 138 A HN 1.266 nan 8.150 nan 0.000 0.496 139 T N -0.337 114.207 114.554 -0.015 0.000 2.875 139 T HA 0.528 4.876 4.350 -0.004 0.000 0.284 139 T C -1.019 173.668 174.700 -0.022 0.000 0.995 139 T CA -0.276 61.812 62.100 -0.020 0.000 1.060 139 T CB 0.230 69.086 68.868 -0.020 0.000 0.967 139 T HN 0.907 nan 8.240 nan 0.000 0.476 140 L N 4.221 125.427 121.223 -0.028 0.000 2.516 140 L HA 0.578 4.916 4.340 -0.004 0.000 0.267 140 L C -0.840 176.006 176.870 -0.040 0.000 0.957 140 L CA -0.537 54.285 54.840 -0.030 0.000 0.860 140 L CB 1.809 43.853 42.059 -0.025 0.000 1.265 140 L HN 0.655 nan 8.230 nan 0.000 0.403 141 K N 5.517 125.887 120.400 -0.049 0.000 2.234 141 K HA 0.560 4.878 4.320 -0.004 0.000 0.277 141 K C -0.974 175.585 176.600 -0.068 0.000 1.038 141 K CA -0.453 55.795 56.287 -0.065 0.000 0.888 141 K CB 0.725 33.175 32.500 -0.085 0.000 1.091 141 K HN 0.723 nan 8.250 nan 0.000 0.467 142 I N 3.440 123.971 120.570 -0.065 0.000 2.342 142 I HA 0.100 4.268 4.170 -0.004 0.000 0.291 142 I C 0.381 176.452 176.117 -0.077 0.000 1.010 142 I CA -0.183 61.077 61.300 -0.066 0.000 1.308 142 I CB 1.752 39.709 38.000 -0.072 0.000 1.400 142 I HN 0.604 nan 8.210 nan 0.000 0.488 143 T N 6.041 120.559 114.554 -0.059 0.000 2.912 143 T HA 0.564 4.912 4.350 -0.004 0.000 0.288 143 T C 0.527 175.223 174.700 -0.007 0.000 1.030 143 T CA -0.556 61.529 62.100 -0.026 0.000 1.020 143 T CB 1.187 70.033 68.868 -0.037 0.000 1.056 143 T HN 0.488 nan 8.240 nan 0.000 0.480 144 L N 1.555 122.795 121.223 0.028 0.000 2.693 144 L HA 0.359 4.697 4.340 -0.004 0.000 0.235 144 L C 0.557 177.636 176.870 0.349 0.000 1.127 144 L CA -0.229 54.621 54.840 0.017 0.000 0.914 144 L CB 0.210 42.238 42.059 -0.052 0.000 1.193 144 L HN 0.560 nan 8.230 nan 0.000 0.502 145 D N 0.813 121.443 120.400 0.382 0.000 2.358 145 D HA -0.031 4.607 4.640 -0.004 0.000 0.258 145 D C 0.817 177.364 176.300 0.411 0.000 1.223 145 D CA 0.201 54.424 54.000 0.372 0.000 0.886 145 D CB 0.752 41.762 40.800 0.350 0.000 1.120 145 D HN -0.057 nan 8.370 nan 0.000 0.482 146 N N 2.852 121.696 118.700 0.240 0.000 2.609 146 N HA -0.052 4.686 4.740 -0.004 0.000 0.190 146 N C 1.425 176.801 175.510 -0.223 0.000 1.157 146 N CA 0.672 53.667 53.050 -0.091 0.000 0.918 146 N CB 0.001 38.473 38.487 -0.025 0.000 0.978 146 N HN 0.511 nan 8.380 nan 0.000 0.448 147 A N -0.446 122.300 122.820 -0.124 0.000 2.019 147 A HA -0.128 4.190 4.320 -0.004 0.000 0.219 147 A C 1.087 178.401 177.584 -0.450 0.000 1.164 147 A CA 1.048 52.906 52.037 -0.299 0.000 0.644 147 A CB -0.512 18.269 19.000 -0.365 0.000 0.805 147 A HN 0.379 nan 8.150 nan 0.000 0.449 148 Y N -1.460 118.760 120.300 -0.134 0.000 2.458 148 Y HA 0.230 4.778 4.550 -0.004 0.000 0.256 148 Y C 1.955 177.710 175.900 -0.242 0.000 1.159 148 Y CA 0.282 58.326 58.100 -0.094 0.000 1.261 148 Y CB -0.260 38.235 38.460 0.059 0.000 1.119 148 Y HN 0.351 nan 8.280 nan 0.000 0.524 149 M N 0.475 119.723 119.600 -0.587 0.000 2.143 149 M HA -0.280 4.198 4.480 -0.004 0.000 0.258 149 M C 0.440 176.469 176.300 -0.451 0.000 1.071 149 M CA 2.124 56.751 55.300 -1.121 0.000 1.088 149 M CB 0.095 31.930 32.600 -1.275 0.000 1.360 149 M HN 0.250 nan 8.290 nan 0.000 0.404 150 E N -0.782 119.263 120.200 -0.259 0.000 2.789 150 E HA 0.119 4.466 4.350 -0.004 0.000 0.208 150 E C 0.114 176.685 176.600 -0.049 0.000 0.988 150 E CA 0.068 56.395 56.400 -0.122 0.000 1.092 150 E CB 0.650 30.274 29.700 -0.128 0.000 1.066 150 E HN 0.426 nan 8.360 nan 0.000 0.465 151 K N 0.637 121.038 120.400 0.002 0.000 2.972 151 K HA 0.267 4.585 4.320 -0.004 0.000 0.209 151 K C -0.156 176.533 176.600 0.148 0.000 1.128 151 K CA -0.347 55.979 56.287 0.064 0.000 1.024 151 K CB -0.853 31.673 32.500 0.043 0.000 0.754 151 K HN 0.093 nan 8.250 nan 0.000 0.454 152 C N 2.466 121.843 119.300 0.129 0.000 2.644 152 C HA 0.655 5.113 4.460 -0.004 0.000 0.417 152 C C 0.383 175.428 174.990 0.091 0.000 1.304 152 C CA -0.102 58.996 59.018 0.133 0.000 2.035 152 C CB -0.014 27.811 27.740 0.142 0.000 2.673 152 C HN 0.907 nan 8.230 nan 0.000 0.602 153 D N 0.359 120.805 120.400 0.076 0.000 2.946 153 D HA 0.144 4.782 4.640 -0.004 0.000 0.337 153 D C 0.543 176.866 176.300 0.038 0.000 1.332 153 D CA -0.552 53.480 54.000 0.053 0.000 0.935 153 D CB -0.019 40.812 40.800 0.051 0.000 1.440 153 D HN 0.484 nan 8.370 nan 0.000 0.540 154 E N -0.100 120.117 120.200 0.028 0.000 2.478 154 E HA -0.097 4.251 4.350 -0.004 0.000 0.198 154 E C 0.047 176.652 176.600 0.009 0.000 1.046 154 E CA 0.795 57.206 56.400 0.018 0.000 0.870 154 E CB -0.300 29.409 29.700 0.015 0.000 0.818 154 E HN 0.359 nan 8.360 nan 0.000 0.527 155 N N 0.850 119.556 118.700 0.009 0.000 2.499 155 N HA 0.104 4.841 4.740 -0.004 0.000 0.182 155 N C 0.694 176.188 175.510 -0.027 0.000 1.034 155 N CA 1.245 54.291 53.050 -0.007 0.000 0.882 155 N CB 0.609 39.094 38.487 -0.002 0.000 1.125 155 N HN 0.292 nan 8.380 nan 0.000 0.436 156 I N 0.867 121.424 120.570 -0.022 0.000 2.498 156 I HA 0.628 4.795 4.170 -0.004 0.000 0.290 156 I C -1.312 174.810 176.117 0.009 0.000 1.032 156 I CA -0.977 60.285 61.300 -0.063 0.000 1.073 156 I CB 1.633 39.522 38.000 -0.185 0.000 1.251 156 I HN -0.020 nan 8.210 nan 0.000 0.426 157 L N 5.786 127.018 121.223 0.016 0.000 2.372 157 L HA 0.794 5.132 4.340 -0.004 0.000 0.274 157 L C -0.831 176.116 176.870 0.127 0.000 0.988 157 L CA -0.789 54.100 54.840 0.081 0.000 0.833 157 L CB 1.444 43.529 42.059 0.044 0.000 1.236 157 L HN 0.860 nan 8.230 nan 0.000 0.410 158 W N 6.560 127.875 121.300 0.026 0.000 2.316 158 W HA 0.681 5.338 4.660 -0.004 0.000 0.321 158 W C -0.981 175.565 176.519 0.044 0.000 1.203 158 W CA 0.094 57.465 57.345 0.043 0.000 1.214 158 W CB 1.297 30.811 29.460 0.090 0.000 1.169 158 W HN 0.675 nan 8.180 nan 0.000 0.561 159 L N 3.671 124.421 121.223 -0.790 0.000 2.376 159 L HA 0.475 4.813 4.340 -0.004 0.000 0.258 159 L C 0.198 176.188 176.870 -1.467 0.000 1.013 159 L CA -0.380 53.974 54.840 -0.811 0.000 0.822 159 L CB 1.715 43.570 42.059 -0.341 0.000 1.388 159 L HN 0.631 nan 8.230 nan 0.000 0.413 160 D N -1.732 118.112 120.400 -0.927 0.000 2.340 160 D HA 0.017 4.655 4.640 -0.004 0.000 0.217 160 D C 0.204 176.390 176.300 -0.189 0.000 1.081 160 D CA 0.240 53.854 54.000 -0.644 0.000 0.842 160 D CB -0.180 40.521 40.800 -0.165 0.000 0.934 160 D HN 0.643 nan 8.370 nan 0.000 0.511 161 Y N 0.930 121.038 120.300 -0.319 0.000 2.650 161 Y HA 0.343 4.891 4.550 -0.004 0.000 0.343 161 Y C 1.709 177.506 175.900 -0.172 0.000 1.078 161 Y CA -0.544 57.440 58.100 -0.192 0.000 1.356 161 Y CB 0.468 38.829 38.460 -0.165 0.000 1.204 161 Y HN -0.011 nan 8.280 nan 0.000 0.508 162 K N 2.794 123.132 120.400 -0.103 0.000 2.211 162 K HA -0.196 4.122 4.320 -0.004 0.000 0.204 162 K C 0.805 177.210 176.600 -0.324 0.000 1.047 162 K CA 1.901 58.085 56.287 -0.172 0.000 0.935 162 K CB -0.366 32.108 32.500 -0.043 0.000 0.728 162 K HN 0.659 nan 8.250 nan 0.000 0.452 163 N N -0.168 118.190 118.700 -0.570 0.000 2.268 163 N HA 0.168 4.906 4.740 -0.004 0.000 0.204 163 N C 1.122 176.139 175.510 -0.822 0.000 1.124 163 N CA 0.005 52.713 53.050 -0.569 0.000 0.838 163 N CB 0.105 38.410 38.487 -0.303 0.000 0.994 163 N HN 0.534 nan 8.380 nan 0.000 0.489 164 I N -0.257 119.680 120.570 -1.055 0.000 2.335 164 I HA -0.345 3.823 4.170 -0.004 0.000 0.251 164 I C 1.298 177.239 176.117 -0.294 0.000 1.129 164 I CA 1.173 62.059 61.300 -0.690 0.000 1.402 164 I CB 0.115 37.889 38.000 -0.377 0.000 1.069 164 I HN 0.133 nan 8.210 nan 0.000 0.424 165 C N 0.916 120.067 119.300 -0.247 0.000 2.425 165 C HA -0.128 4.330 4.460 -0.004 0.000 0.277 165 C C 2.522 177.447 174.990 -0.109 0.000 1.280 165 C CA 0.847 59.779 59.018 -0.143 0.000 1.744 165 C CB -1.114 26.554 27.740 -0.120 0.000 1.989 165 C HN 0.468 nan 8.230 nan 0.000 0.491 166 K N 0.890 121.214 120.400 -0.126 0.000 2.288 166 K HA -0.052 4.265 4.320 -0.004 0.000 0.201 166 K C 1.551 178.123 176.600 -0.048 0.000 1.048 166 K CA 1.371 57.612 56.287 -0.078 0.000 0.956 166 K CB -0.058 32.397 32.500 -0.075 0.000 0.746 166 K HN 0.605 nan 8.250 nan 0.000 0.461 167 V N -3.671 116.214 119.914 -0.047 0.000 3.578 167 V HA 0.320 4.438 4.120 -0.004 0.000 0.290 167 V C 0.568 176.667 176.094 0.009 0.000 1.376 167 V CA -0.374 61.930 62.300 0.006 0.000 1.083 167 V CB -0.436 31.431 31.823 0.075 0.000 0.911 167 V HN -0.016 nan 8.190 nan 0.000 0.433 168 V N -0.201 119.704 119.914 -0.015 0.000 2.994 168 V HA 0.956 5.074 4.120 -0.004 0.000 0.318 168 V C -0.173 175.910 176.094 -0.018 0.000 1.085 168 V CA -0.924 61.370 62.300 -0.011 0.000 0.998 168 V CB 1.895 33.706 31.823 -0.021 0.000 1.063 168 V HN 0.243 nan 8.190 nan 0.000 0.447 169 E N 0.917 121.109 120.200 -0.014 0.000 2.433 169 E HA 0.558 4.906 4.350 -0.004 0.000 0.273 169 E C -1.247 175.343 176.600 -0.017 0.000 0.950 169 E CA -0.865 55.525 56.400 -0.016 0.000 0.796 169 E CB 2.015 31.709 29.700 -0.010 0.000 1.330 169 E HN 0.475 nan 8.360 nan 0.000 0.455 170 V N 1.186 121.089 119.914 -0.018 0.000 2.644 170 V HA 0.215 4.333 4.120 -0.004 0.000 0.305 170 V C 1.513 177.598 176.094 -0.014 0.000 1.053 170 V CA 2.112 64.401 62.300 -0.018 0.000 1.186 170 V CB 0.118 31.931 31.823 -0.017 0.000 0.895 170 V HN 1.012 nan 8.190 nan 0.000 0.490 171 G N 3.799 112.589 108.800 -0.017 0.000 2.241 171 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.244 171 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.244 171 G C 0.482 175.375 174.900 -0.011 0.000 0.998 171 G CA 0.137 45.229 45.100 -0.013 0.000 0.621 171 G HN 0.778 nan 8.290 nan 0.000 0.519 172 S N 1.476 117.170 115.700 -0.010 0.000 2.558 172 S HA 0.374 4.842 4.470 -0.004 0.000 0.288 172 S C 0.504 175.090 174.600 -0.023 0.000 1.318 172 S CA 0.374 58.572 58.200 -0.002 0.000 1.056 172 S CB 0.833 64.033 63.200 0.000 0.000 0.853 172 S HN 0.495 nan 8.310 nan 0.000 0.505 173 K N 2.115 122.510 120.400 -0.009 0.000 2.138 173 K HA 0.550 4.868 4.320 -0.004 0.000 0.263 173 K C -0.681 175.849 176.600 -0.117 0.000 0.965 173 K CA -0.345 55.880 56.287 -0.104 0.000 0.868 173 K CB 1.165 33.621 32.500 -0.074 0.000 1.083 173 K HN 0.478 nan 8.250 nan 0.000 0.443 174 I N 3.097 123.496 120.570 -0.284 0.000 2.466 174 I HA 0.288 4.455 4.170 -0.004 0.000 0.289 174 I C -1.126 174.789 176.117 -0.336 0.000 1.026 174 I CA -0.976 60.226 61.300 -0.162 0.000 1.078 174 I CB 1.142 39.090 38.000 -0.087 0.000 1.249 174 I HN 0.466 nan 8.210 nan 0.000 0.429 175 Y N 4.865 125.174 120.300 0.015 0.000 2.409 175 Y HA 0.668 5.215 4.550 -0.004 0.000 0.339 175 Y C -0.115 175.799 175.900 0.023 0.000 1.033 175 Y CA -0.855 57.258 58.100 0.020 0.000 1.094 175 Y CB 2.055 40.530 38.460 0.025 0.000 1.210 175 Y HN 0.143 nan 8.280 nan 0.000 0.456 176 V N 2.032 122.036 119.914 0.150 0.000 2.709 176 V HA 0.343 4.460 4.120 -0.004 0.000 0.308 176 V C -0.928 175.230 176.094 0.107 0.000 1.062 176 V CA -1.213 61.148 62.300 0.103 0.000 0.901 176 V CB 1.764 33.622 31.823 0.058 0.000 1.003 176 V HN 0.827 nan 8.190 nan 0.000 0.425 177 D N 3.514 123.973 120.400 0.097 0.000 3.437 177 D HA -0.170 4.468 4.640 -0.004 0.000 0.243 177 D C 0.345 176.698 176.300 0.089 0.000 1.104 177 D CA 1.318 55.371 54.000 0.088 0.000 1.009 177 D CB -0.927 39.918 40.800 0.074 0.000 0.937 177 D HN 1.043 nan 8.370 nan 0.000 0.417 178 D N 1.352 121.805 120.400 0.088 0.000 2.751 178 D HA -0.170 4.468 4.640 -0.004 0.000 0.233 178 D C 1.148 177.491 176.300 0.072 0.000 1.149 178 D CA 2.944 56.988 54.000 0.073 0.000 0.682 178 D CB -1.175 39.661 40.800 0.060 0.000 1.068 178 D HN 1.395 nan 8.370 nan 0.000 0.429 179 G N -1.453 107.414 108.800 0.111 0.000 2.168 179 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.257 179 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.257 179 G C 1.059 176.073 174.900 0.190 0.000 0.997 179 G CA 0.601 45.795 45.100 0.157 0.000 0.708 179 G HN 0.569 nan 8.290 nan 0.000 0.520 180 L N -0.871 120.433 121.223 0.135 0.000 2.307 180 L HA 0.382 4.719 4.340 -0.004 0.000 0.211 180 L C 1.491 178.422 176.870 0.102 0.000 1.099 180 L CA 0.438 55.341 54.840 0.106 0.000 0.816 180 L CB 0.074 42.177 42.059 0.073 0.000 0.952 180 L HN 0.265 nan 8.230 nan 0.000 0.455 181 I N -0.755 119.875 120.570 0.101 0.000 2.359 181 I HA 0.185 4.352 4.170 -0.004 0.000 0.294 181 I C -0.004 176.131 176.117 0.030 0.000 0.987 181 I CA -0.020 61.315 61.300 0.058 0.000 1.225 181 I CB 1.887 39.910 38.000 0.039 0.000 1.366 181 I HN -0.128 nan 8.210 nan 0.000 0.466 182 S N 6.757 122.429 115.700 -0.047 0.000 2.532 182 S HA 0.778 5.246 4.470 -0.004 0.000 0.299 182 S C -0.819 173.657 174.600 -0.206 0.000 1.105 182 S CA -0.550 57.513 58.200 -0.228 0.000 1.018 182 S CB 0.871 63.966 63.200 -0.175 0.000 1.021 182 S HN 0.411 nan 8.310 nan 0.000 0.483 183 L N 3.114 124.166 121.223 -0.285 0.000 2.333 183 L HA 0.659 4.996 4.340 -0.004 0.000 0.263 183 L C -0.427 176.329 176.870 -0.190 0.000 1.014 183 L CA -0.843 53.889 54.840 -0.180 0.000 0.820 183 L CB 2.081 44.062 42.059 -0.130 0.000 1.352 183 L HN 0.552 nan 8.230 nan 0.000 0.421 184 Q N 0.859 120.589 119.800 -0.117 0.000 2.310 184 Q HA 0.426 4.764 4.340 -0.004 0.000 0.270 184 Q C -1.352 174.610 176.000 -0.064 0.000 1.025 184 Q CA -0.710 55.040 55.803 -0.089 0.000 0.772 184 Q CB 2.451 31.151 28.738 -0.065 0.000 1.253 184 Q HN 0.474 nan 8.270 nan 0.000 0.450 185 V N 4.174 124.055 119.914 -0.056 0.000 2.458 185 V HA 0.030 4.147 4.120 -0.004 0.000 0.287 185 V C 1.179 177.251 176.094 -0.036 0.000 1.009 185 V CA 1.471 63.744 62.300 -0.045 0.000 1.091 185 V CB 0.106 31.905 31.823 -0.039 0.000 0.960 185 V HN 0.978 nan 8.190 nan 0.000 0.476 186 K N 4.145 124.524 120.400 -0.035 0.000 2.168 186 K HA 0.201 4.519 4.320 -0.004 0.000 0.201 186 K C 0.827 177.412 176.600 -0.026 0.000 1.049 186 K CA 0.718 56.988 56.287 -0.028 0.000 0.974 186 K CB 0.051 32.534 32.500 -0.027 0.000 0.792 186 K HN 0.780 nan 8.250 nan 0.000 0.463 187 Q N -0.335 119.447 119.800 -0.029 0.000 2.359 187 Q HA 0.406 4.743 4.340 -0.004 0.000 0.274 187 Q C -1.333 174.648 176.000 -0.032 0.000 1.074 187 Q CA -0.808 54.978 55.803 -0.027 0.000 0.810 187 Q CB 2.773 31.495 28.738 -0.026 0.000 1.342 187 Q HN 0.134 nan 8.270 nan 0.000 0.427 188 K N 0.527 120.908 120.400 -0.031 0.000 2.095 188 K HA 0.747 5.065 4.320 -0.004 0.000 0.252 188 K C -0.307 176.273 176.600 -0.034 0.000 0.977 188 K CA -0.406 55.860 56.287 -0.036 0.000 0.900 188 K CB 1.527 34.007 32.500 -0.034 0.000 1.060 188 K HN 0.790 nan 8.250 nan 0.000 0.449 189 G N -0.632 108.144 108.800 -0.040 0.000 3.105 189 G HA2 0.487 4.445 3.960 -0.004 0.000 0.277 189 G HA3 0.487 4.445 3.960 -0.004 0.000 0.277 189 G C 0.086 174.963 174.900 -0.039 0.000 1.375 189 G CA -0.154 44.925 45.100 -0.035 0.000 0.962 189 G HN 0.550 nan 8.290 nan 0.000 0.541 190 A N -1.869 120.931 122.820 -0.033 0.000 1.898 190 A HA 0.405 4.723 4.320 -0.004 0.000 0.214 190 A C 1.683 179.242 177.584 -0.042 0.000 1.183 190 A CA 2.284 54.301 52.037 -0.034 0.000 0.622 190 A CB -0.441 18.545 19.000 -0.023 0.000 0.824 190 A HN 1.209 nan 8.150 nan 0.000 0.444 191 D N -3.176 117.202 120.400 -0.035 0.000 2.599 191 D HA 0.505 5.143 4.640 -0.004 0.000 0.249 191 D C -0.320 175.955 176.300 -0.041 0.000 1.313 191 D CA 0.442 54.420 54.000 -0.036 0.000 0.815 191 D CB -0.427 40.368 40.800 -0.007 0.000 1.077 191 D HN 1.097 nan 8.370 nan 0.000 0.492 192 F N -0.518 119.400 119.950 -0.053 0.000 2.741 192 F HA 0.791 5.316 4.527 -0.004 0.000 0.311 192 F C -2.018 173.745 175.800 -0.062 0.000 1.149 192 F CA -1.399 56.565 58.000 -0.059 0.000 0.930 192 F CB 1.192 40.161 39.000 -0.051 0.000 1.312 192 F HN 0.156 nan 8.300 nan 0.000 0.450 193 L N 1.763 122.947 121.223 -0.065 0.000 2.422 193 L HA 0.765 5.103 4.340 -0.004 0.000 0.264 193 L C -0.921 175.916 176.870 -0.055 0.000 0.984 193 L CA -1.457 53.348 54.840 -0.059 0.000 0.819 193 L CB 1.765 43.787 42.059 -0.063 0.000 1.330 193 L HN 0.688 nan 8.230 nan 0.000 0.410 194 V N 0.972 120.858 119.914 -0.047 0.000 2.394 194 V HA 0.636 4.754 4.120 -0.004 0.000 0.282 194 V C 0.310 176.379 176.094 -0.043 0.000 1.031 194 V CA -0.282 61.992 62.300 -0.044 0.000 0.881 194 V CB 1.676 33.477 31.823 -0.037 0.000 0.982 194 V HN 0.935 nan 8.190 nan 0.000 0.451 195 T N 1.095 115.623 114.554 -0.044 0.000 2.916 195 T HA 0.885 5.233 4.350 -0.004 0.000 0.292 195 T C -0.471 174.204 174.700 -0.042 0.000 1.064 195 T CA -0.190 61.882 62.100 -0.047 0.000 1.011 195 T CB 2.093 70.928 68.868 -0.056 0.000 1.152 195 T HN 0.883 nan 8.240 nan 0.000 0.510 196 E N 0.735 120.908 120.200 -0.044 0.000 2.199 196 E HA 0.616 4.964 4.350 -0.004 0.000 0.269 196 E C -0.327 176.246 176.600 -0.046 0.000 0.899 196 E CA -1.092 55.285 56.400 -0.038 0.000 0.772 196 E CB 1.461 31.142 29.700 -0.032 0.000 1.155 196 E HN 0.846 nan 8.360 nan 0.000 0.408 197 V N 3.679 123.570 119.914 -0.037 0.000 2.479 197 V HA 0.079 4.197 4.120 -0.004 0.000 0.281 197 V C 1.003 177.076 176.094 -0.035 0.000 1.031 197 V CA 0.354 62.631 62.300 -0.038 0.000 1.038 197 V CB 0.414 32.224 31.823 -0.023 0.000 0.981 197 V HN 0.981 nan 8.190 nan 0.000 0.478 198 E N 3.293 123.465 120.200 -0.046 0.000 2.057 198 E HA 0.050 4.397 4.350 -0.004 0.000 0.191 198 E C 0.162 176.754 176.600 -0.013 0.000 0.959 198 E CA 0.538 56.919 56.400 -0.031 0.000 0.828 198 E CB 0.206 29.880 29.700 -0.043 0.000 0.800 198 E HN 0.725 nan 8.360 nan 0.000 0.460 199 N N 0.717 119.410 118.700 -0.012 0.000 2.457 199 N HA 0.271 5.009 4.740 -0.004 0.000 0.250 199 N C -0.378 175.137 175.510 0.008 0.000 0.982 199 N CA -0.418 52.639 53.050 0.011 0.000 0.941 199 N CB 1.897 40.406 38.487 0.038 0.000 1.120 199 N HN 0.086 nan 8.380 nan 0.000 0.505 200 G N 0.525 109.331 108.800 0.010 0.000 2.525 200 G HA2 0.790 4.748 3.960 -0.004 0.000 0.287 200 G HA3 0.790 4.748 3.960 -0.004 0.000 0.287 200 G C 0.085 174.997 174.900 0.019 0.000 1.350 200 G CA -0.112 44.994 45.100 0.011 0.000 1.039 200 G HN 0.713 nan 8.290 nan 0.000 0.513 201 G N -2.116 106.695 108.800 0.019 0.000 2.357 201 G HA2 0.361 4.319 3.960 -0.004 0.000 0.289 201 G HA3 0.361 4.319 3.960 -0.004 0.000 0.289 201 G C -0.614 174.301 174.900 0.024 0.000 1.302 201 G CA -0.137 44.977 45.100 0.023 0.000 0.936 201 G HN 1.064 nan 8.290 nan 0.000 0.513 202 S N -0.277 115.439 115.700 0.026 0.000 2.499 202 S HA 0.494 4.962 4.470 -0.004 0.000 0.275 202 S C -0.074 174.545 174.600 0.032 0.000 1.257 202 S CA -0.223 57.993 58.200 0.027 0.000 1.050 202 S CB 1.248 64.464 63.200 0.026 0.000 0.937 202 S HN 1.033 nan 8.310 nan 0.000 0.490 203 L N 4.413 125.656 121.223 0.032 0.000 2.287 203 L HA 0.750 5.088 4.340 -0.004 0.000 0.287 203 L C 0.403 177.298 176.870 0.041 0.000 1.022 203 L CA 0.158 55.022 54.840 0.039 0.000 0.814 203 L CB 0.551 42.633 42.059 0.037 0.000 1.217 203 L HN 0.682 nan 8.230 nan 0.000 0.420 204 G N 2.605 111.433 108.800 0.046 0.000 2.795 204 G HA2 0.546 4.504 3.960 -0.004 0.000 0.267 204 G HA3 0.546 4.504 3.960 -0.004 0.000 0.267 204 G C -0.992 173.943 174.900 0.058 0.000 1.362 204 G CA -0.665 44.463 45.100 0.046 0.000 1.048 204 G HN 0.597 nan 8.290 nan 0.000 0.547 205 S N -0.184 115.550 115.700 0.056 0.000 2.585 205 S HA 0.375 4.843 4.470 -0.004 0.000 0.277 205 S C -0.143 174.509 174.600 0.087 0.000 1.241 205 S CA -0.511 57.732 58.200 0.071 0.000 1.041 205 S CB 1.114 64.347 63.200 0.054 0.000 0.987 205 S HN 0.550 nan 8.310 nan 0.000 0.512 206 K N 0.607 121.078 120.400 0.118 0.000 3.278 206 K HA -0.153 4.165 4.320 -0.004 0.000 0.270 206 K C -0.681 175.995 176.600 0.127 0.000 0.955 206 K CA 0.519 56.888 56.287 0.138 0.000 0.723 206 K CB -1.056 31.526 32.500 0.136 0.000 1.382 206 K HN 0.328 nan 8.250 nan 0.000 0.461 207 K N 0.359 120.826 120.400 0.111 0.000 2.098 207 K HA 0.310 4.628 4.320 -0.004 0.000 0.261 207 K C 0.852 177.512 176.600 0.099 0.000 0.987 207 K CA -0.254 56.094 56.287 0.102 0.000 0.916 207 K CB 1.171 33.723 32.500 0.086 0.000 1.039 207 K HN 0.318 nan 8.250 nan 0.000 0.455 208 G N 0.341 109.204 108.800 0.104 0.000 2.442 208 G HA2 0.380 4.338 3.960 -0.004 0.000 0.249 208 G HA3 0.380 4.338 3.960 -0.004 0.000 0.249 208 G C -0.623 174.328 174.900 0.085 0.000 1.263 208 G CA -0.389 44.770 45.100 0.097 0.000 0.846 208 G HN 0.214 nan 8.290 nan 0.000 0.555 209 V N 2.594 122.543 119.914 0.059 0.000 2.604 209 V HA 0.390 4.508 4.120 -0.004 0.000 0.305 209 V C -0.527 175.598 176.094 0.052 0.000 1.043 209 V CA -1.022 61.313 62.300 0.059 0.000 0.888 209 V CB 1.965 33.806 31.823 0.028 0.000 0.995 209 V HN 0.795 nan 8.190 nan 0.000 0.429 210 N N 3.715 122.480 118.700 0.107 0.000 2.269 210 N HA 0.736 5.474 4.740 -0.004 0.000 0.304 210 N C -1.109 174.496 175.510 0.158 0.000 1.072 210 N CA -0.618 52.495 53.050 0.104 0.000 0.802 210 N CB 2.197 40.747 38.487 0.106 0.000 1.348 210 N HN 0.562 nan 8.380 nan 0.000 0.484 211 L N 2.411 123.695 121.223 0.102 0.000 2.502 211 L HA 0.409 4.746 4.340 -0.004 0.000 0.247 211 L C -1.835 175.097 176.870 0.102 0.000 1.180 211 L CA -1.365 53.544 54.840 0.116 0.000 0.956 211 L CB 1.271 43.380 42.059 0.082 0.000 1.282 211 L HN 0.392 nan 8.230 nan 0.000 0.470 212 P HA -0.143 nan 4.420 nan 0.000 0.215 212 P C 1.694 179.039 177.300 0.075 0.000 1.153 212 P CA 1.202 64.353 63.100 0.084 0.000 0.853 212 P CB 0.332 32.070 31.700 0.063 0.000 0.788 213 G N -0.604 108.248 108.800 0.087 0.000 2.443 213 G HA2 -0.003 3.955 3.960 -0.004 0.000 0.219 213 G HA3 -0.003 3.955 3.960 -0.004 0.000 0.219 213 G C 0.673 175.594 174.900 0.034 0.000 1.131 213 G CA 0.600 45.732 45.100 0.054 0.000 0.775 213 G HN 0.495 nan 8.290 nan 0.000 0.547 214 A N -0.185 122.661 122.820 0.043 0.000 2.302 214 A HA 0.737 5.055 4.320 -0.004 0.000 0.285 214 A C 0.402 178.001 177.584 0.026 0.000 1.105 214 A CA 0.184 52.243 52.037 0.037 0.000 0.816 214 A CB 0.998 20.033 19.000 0.060 0.000 1.067 214 A HN 0.873 nan 8.150 nan 0.000 0.489 215 A N 2.173 125.007 122.820 0.023 0.000 2.798 215 A HA 0.513 4.831 4.320 -0.004 0.000 0.316 215 A C 0.031 177.632 177.584 0.027 0.000 1.506 215 A CA -0.345 51.701 52.037 0.014 0.000 1.162 215 A CB -0.791 18.214 19.000 0.008 0.000 1.138 215 A HN 0.831 nan 8.150 nan 0.000 0.532 216 V N 1.772 121.683 119.914 -0.004 0.000 2.599 216 V HA 0.275 4.393 4.120 -0.004 0.000 0.300 216 V C 1.206 177.268 176.094 -0.053 0.000 1.034 216 V CA 1.460 63.731 62.300 -0.048 0.000 1.115 216 V CB 0.767 32.450 31.823 -0.234 0.000 0.934 216 V HN 0.870 nan 8.190 nan 0.000 0.485 217 D N 5.154 125.571 120.400 0.028 0.000 2.559 217 D HA 0.498 5.136 4.640 -0.004 0.000 0.234 217 D C 0.278 176.585 176.300 0.012 0.000 1.226 217 D CA -0.298 53.727 54.000 0.042 0.000 0.830 217 D CB 0.093 40.954 40.800 0.102 0.000 1.028 217 D HN 0.496 nan 8.370 nan 0.000 0.492 218 L N 0.328 121.482 121.223 -0.116 0.000 2.464 218 L HA 0.411 4.749 4.340 -0.004 0.000 0.264 218 L C -1.764 175.066 176.870 -0.067 0.000 1.199 218 L CA -1.681 53.089 54.840 -0.117 0.000 0.818 218 L CB 0.758 42.654 42.059 -0.271 0.000 1.102 218 L HN 0.106 nan 8.230 nan 0.000 0.473 219 P HA 0.066 nan 4.420 nan 0.000 0.268 219 P C 0.000 177.293 177.300 -0.013 0.000 1.204 219 P CA -0.193 62.901 63.100 -0.011 0.000 0.768 219 P CB 0.998 32.702 31.700 0.006 0.000 0.842 220 A N 3.240 126.061 122.820 0.002 0.000 1.908 220 A HA -0.048 4.270 4.320 -0.004 0.000 0.218 220 A C 0.809 178.412 177.584 0.032 0.000 1.181 220 A CA 1.443 53.491 52.037 0.019 0.000 0.627 220 A CB -0.523 18.488 19.000 0.018 0.000 0.818 220 A HN 0.435 nan 8.150 nan 0.000 0.445 221 V N 1.389 121.319 119.914 0.027 0.000 2.325 221 V HA 0.342 4.460 4.120 -0.004 0.000 0.280 221 V C 0.265 176.377 176.094 0.030 0.000 1.016 221 V CA -0.292 62.027 62.300 0.031 0.000 0.818 221 V CB 0.776 32.617 31.823 0.029 0.000 1.019 221 V HN 0.554 nan 8.190 nan 0.000 0.434 222 S N 2.613 118.332 115.700 0.033 0.000 2.634 222 S HA 0.174 4.641 4.470 -0.004 0.000 0.261 222 S C 1.167 175.792 174.600 0.040 0.000 1.271 222 S CA 0.122 58.342 58.200 0.033 0.000 0.985 222 S CB 1.420 64.640 63.200 0.032 0.000 0.968 222 S HN 0.527 nan 8.310 nan 0.000 0.568 223 E N 0.473 120.697 120.200 0.040 0.000 2.085 223 E HA -0.165 4.183 4.350 -0.004 0.000 0.194 223 E C 2.010 178.643 176.600 0.054 0.000 0.994 223 E CA 1.629 58.055 56.400 0.043 0.000 0.801 223 E CB -0.658 29.065 29.700 0.038 0.000 0.743 223 E HN 0.803 nan 8.360 nan 0.000 0.453 224 K N 0.542 120.975 120.400 0.056 0.000 2.057 224 K HA -0.214 4.104 4.320 -0.004 0.000 0.207 224 K C 1.818 178.475 176.600 0.096 0.000 1.049 224 K CA 1.957 58.288 56.287 0.073 0.000 0.931 224 K CB -0.206 32.337 32.500 0.072 0.000 0.714 224 K HN 0.124 nan 8.250 nan 0.000 0.440 225 D N 0.928 121.373 120.400 0.075 0.000 2.123 225 D HA -0.168 4.470 4.640 -0.004 0.000 0.196 225 D C 1.984 178.315 176.300 0.051 0.000 0.992 225 D CA 1.295 55.331 54.000 0.060 0.000 0.833 225 D CB -0.173 40.655 40.800 0.047 0.000 0.954 225 D HN 0.330 nan 8.370 nan 0.000 0.455 226 I N 0.819 121.423 120.570 0.056 0.000 2.163 226 I HA -0.313 3.854 4.170 -0.004 0.000 0.243 226 I C 2.453 178.621 176.117 0.085 0.000 1.085 226 I CA 1.213 62.547 61.300 0.056 0.000 1.347 226 I CB -0.241 37.789 38.000 0.051 0.000 1.044 226 I HN -0.013 nan 8.210 nan 0.000 0.408 227 Q N 0.416 120.287 119.800 0.118 0.000 2.096 227 Q HA -0.232 4.105 4.340 -0.004 0.000 0.204 227 Q C 1.787 177.964 176.000 0.295 0.000 0.982 227 Q CA 1.710 57.633 55.803 0.201 0.000 0.850 227 Q CB -0.129 28.714 28.738 0.175 0.000 0.901 227 Q HN 0.487 nan 8.270 nan 0.000 0.422 228 D N 0.392 120.930 120.400 0.230 0.000 2.149 228 D HA -0.088 4.550 4.640 -0.004 0.000 0.201 228 D C 1.900 178.165 176.300 -0.058 0.000 0.972 228 D CA 0.842 54.912 54.000 0.117 0.000 0.835 228 D CB -0.086 40.727 40.800 0.022 0.000 0.966 228 D HN 0.201 nan 8.370 nan 0.000 0.476 229 L N 0.592 121.791 121.223 -0.040 0.000 2.056 229 L HA -0.128 4.210 4.340 -0.004 0.000 0.207 229 L C 2.323 179.178 176.870 -0.025 0.000 1.078 229 L CA 0.911 55.710 54.840 -0.068 0.000 0.749 229 L CB -0.226 41.809 42.059 -0.040 0.000 0.901 229 L HN -0.094 nan 8.230 nan 0.000 0.433 230 K N -0.253 120.170 120.400 0.039 0.000 2.097 230 K HA -0.175 4.143 4.320 -0.004 0.000 0.206 230 K C 2.028 178.663 176.600 0.058 0.000 1.049 230 K CA 1.390 57.708 56.287 0.051 0.000 0.933 230 K CB -0.629 31.923 32.500 0.087 0.000 0.717 230 K HN 0.173 nan 8.250 nan 0.000 0.442 231 F N 1.684 121.585 119.950 -0.081 0.000 2.126 231 F HA -0.145 4.379 4.527 -0.004 0.000 0.299 231 F C 2.124 177.831 175.800 -0.155 0.000 1.096 231 F CA 1.858 59.764 58.000 -0.158 0.000 1.255 231 F CB -0.694 38.029 39.000 -0.462 0.000 0.997 231 F HN 0.083 nan 8.300 nan 0.000 0.479 232 G N 0.242 108.950 108.800 -0.153 0.000 2.476 232 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.218 232 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.218 232 G C 1.755 176.525 174.900 -0.218 0.000 1.164 232 G CA 1.475 46.429 45.100 -0.242 0.000 0.768 232 G HN 0.363 nan 8.290 nan 0.000 0.560 233 V N 0.706 120.534 119.914 -0.144 0.000 2.255 233 V HA -0.204 3.914 4.120 -0.004 0.000 0.247 233 V C 3.004 179.018 176.094 -0.134 0.000 1.051 233 V CA 2.341 64.576 62.300 -0.109 0.000 1.018 233 V CB -0.940 30.848 31.823 -0.059 0.000 0.641 233 V HN 0.468 nan 8.190 nan 0.000 0.445 234 E N -1.070 119.036 120.200 -0.157 0.000 2.118 234 E HA -0.238 4.110 4.350 -0.004 0.000 0.195 234 E C 2.070 178.530 176.600 -0.233 0.000 0.992 234 E CA 1.191 57.493 56.400 -0.163 0.000 0.804 234 E CB -0.377 29.239 29.700 -0.139 0.000 0.741 234 E HN 0.679 nan 8.360 nan 0.000 0.458 235 Q N -0.260 119.310 119.800 -0.382 0.000 2.444 235 Q HA 0.046 4.383 4.340 -0.004 0.000 0.206 235 Q C 0.219 176.098 176.000 -0.202 0.000 0.948 235 Q CA 0.661 56.246 55.803 -0.363 0.000 0.946 235 Q CB 0.076 28.449 28.738 -0.608 0.000 1.027 235 Q HN 0.393 nan 8.270 nan 0.000 0.513 236 D N 0.116 120.421 120.400 -0.158 0.000 2.723 236 D HA -0.145 4.493 4.640 -0.004 0.000 0.236 236 D C -0.200 176.048 176.300 -0.086 0.000 1.138 236 D CA 0.583 54.525 54.000 -0.096 0.000 0.676 236 D CB -1.305 39.457 40.800 -0.064 0.000 1.069 236 D HN 0.169 nan 8.370 nan 0.000 0.430 237 V N -2.732 117.113 119.914 -0.114 0.000 3.096 237 V HA 0.241 4.359 4.120 -0.004 0.000 0.306 237 V C 1.427 177.477 176.094 -0.073 0.000 1.088 237 V CA 0.411 62.650 62.300 -0.102 0.000 1.129 237 V CB 1.211 32.948 31.823 -0.143 0.000 1.014 237 V HN 0.048 nan 8.190 nan 0.000 0.486 238 D N 2.416 122.779 120.400 -0.062 0.000 2.271 238 D HA 0.165 4.803 4.640 -0.004 0.000 0.206 238 D C 0.656 176.936 176.300 -0.033 0.000 0.967 238 D CA 1.540 55.525 54.000 -0.026 0.000 0.867 238 D CB 0.470 41.274 40.800 0.006 0.000 0.960 238 D HN 0.831 nan 8.370 nan 0.000 0.509 239 M N -1.473 118.071 119.600 -0.093 0.000 2.603 239 M HA 0.445 4.922 4.480 -0.004 0.000 0.275 239 M C -1.973 174.201 176.300 -0.210 0.000 1.226 239 M CA -0.871 54.372 55.300 -0.094 0.000 0.870 239 M CB 2.823 35.411 32.600 -0.019 0.000 1.716 239 M HN -0.425 nan 8.290 nan 0.000 0.482 240 V N 2.443 122.284 119.914 -0.121 0.000 2.487 240 V HA 0.558 4.676 4.120 -0.004 0.000 0.298 240 V C -1.321 174.817 176.094 0.073 0.000 1.028 240 V CA -0.369 61.850 62.300 -0.135 0.000 0.860 240 V CB 1.849 33.623 31.823 -0.082 0.000 0.991 240 V HN 0.668 nan 8.190 nan 0.000 0.427 241 F N 3.599 123.513 119.950 -0.060 0.000 2.350 241 F HA 0.638 5.163 4.527 -0.004 0.000 0.365 241 F C 0.714 176.474 175.800 -0.067 0.000 1.122 241 F CA -1.562 56.402 58.000 -0.059 0.000 1.139 241 F CB 0.907 39.877 39.000 -0.050 0.000 1.220 241 F HN 0.505 nan 8.300 nan 0.000 0.499 242 A N 2.847 125.735 122.820 0.113 0.000 2.279 242 A HA 0.540 4.858 4.320 -0.004 0.000 0.306 242 A C 0.380 177.965 177.584 0.002 0.000 1.300 242 A CA -0.380 51.681 52.037 0.040 0.000 0.925 242 A CB -0.000 19.013 19.000 0.022 0.000 1.152 242 A HN 0.599 nan 8.150 nan 0.000 0.544 243 S N 1.264 116.956 115.700 -0.014 0.000 2.576 243 S HA 0.437 4.905 4.470 -0.004 0.000 0.276 243 S C 0.020 174.608 174.600 -0.021 0.000 1.339 243 S CA -0.015 58.087 58.200 -0.162 0.000 1.039 243 S CB -0.356 62.722 63.200 -0.204 0.000 0.902 243 S HN 0.801 nan 8.310 nan 0.000 0.516 244 F N -0.502 119.445 119.950 -0.004 0.000 3.074 244 F HA -0.165 4.360 4.527 -0.004 0.000 0.289 244 F C 0.253 176.043 175.800 -0.017 0.000 0.863 244 F CA -0.317 57.675 58.000 -0.014 0.000 1.121 244 F CB -1.549 37.436 39.000 -0.024 0.000 1.169 244 F HN 0.399 nan 8.300 nan 0.000 0.570 245 I N 1.338 121.958 120.570 0.084 0.000 2.662 245 I HA -0.036 4.132 4.170 -0.004 0.000 0.285 245 I C 1.498 177.642 176.117 0.045 0.000 1.161 245 I CA 0.797 62.121 61.300 0.040 0.000 1.415 245 I CB 0.787 38.780 38.000 -0.012 0.000 1.385 245 I HN 0.354 nan 8.210 nan 0.000 0.552 246 R N 5.173 125.694 120.500 0.034 0.000 2.279 246 R HA 0.159 4.497 4.340 -0.004 0.000 0.195 246 R C -0.012 176.292 176.300 0.007 0.000 0.905 246 R CA 0.265 56.385 56.100 0.034 0.000 1.044 246 R CB 0.578 30.898 30.300 0.034 0.000 1.056 246 R HN 0.655 nan 8.270 nan 0.000 0.535 247 K N -2.651 117.733 120.400 -0.026 0.000 2.658 247 K HA 0.438 4.756 4.320 -0.004 0.000 0.293 247 K C -0.067 176.462 176.600 -0.119 0.000 1.026 247 K CA -0.230 56.025 56.287 -0.053 0.000 0.871 247 K CB 0.764 33.246 32.500 -0.030 0.000 1.524 247 K HN -0.163 nan 8.250 nan 0.000 0.400 248 A N 1.108 123.834 122.820 -0.156 0.000 1.892 248 A HA -0.229 4.089 4.320 -0.004 0.000 0.218 248 A C 2.178 179.453 177.584 -0.516 0.000 1.188 248 A CA 2.847 54.689 52.037 -0.325 0.000 0.631 248 A CB -1.329 17.543 19.000 -0.214 0.000 0.822 248 A HN 0.890 nan 8.150 nan 0.000 0.447 249 S N 0.042 115.614 115.700 -0.214 0.000 2.419 249 S HA -0.200 4.268 4.470 -0.004 0.000 0.233 249 S C 1.375 175.935 174.600 -0.067 0.000 1.016 249 S CA 1.529 59.694 58.200 -0.058 0.000 0.974 249 S CB -0.572 62.658 63.200 0.050 0.000 0.786 249 S HN 0.514 nan 8.310 nan 0.000 0.492 250 D N 1.785 122.133 120.400 -0.087 0.000 2.104 250 D HA -0.055 4.582 4.640 -0.004 0.000 0.194 250 D C 2.107 178.368 176.300 -0.065 0.000 0.994 250 D CA 1.286 55.256 54.000 -0.049 0.000 0.830 250 D CB -0.622 40.159 40.800 -0.032 0.000 0.959 250 D HN 0.383 nan 8.370 nan 0.000 0.452 251 V N 1.190 121.012 119.914 -0.153 0.000 2.427 251 V HA -0.217 3.901 4.120 -0.004 0.000 0.248 251 V C 2.173 178.232 176.094 -0.058 0.000 1.051 251 V CA 1.485 63.703 62.300 -0.136 0.000 1.048 251 V CB -0.619 31.081 31.823 -0.206 0.000 0.666 251 V HN 0.282 nan 8.190 nan 0.000 0.456 252 H N 0.589 119.654 119.070 -0.008 0.000 2.387 252 H HA -0.100 4.454 4.556 -0.004 0.000 0.299 252 H C 2.366 177.694 175.328 -0.001 0.000 1.090 252 H CA 1.608 57.652 56.048 -0.005 0.000 1.332 252 H CB -0.202 29.557 29.762 -0.005 0.000 1.386 252 H HN 0.572 nan 8.280 nan 0.000 0.516 253 E N 0.183 120.447 120.200 0.107 0.000 2.077 253 E HA -0.096 4.251 4.350 -0.004 0.000 0.193 253 E C 2.401 179.027 176.600 0.044 0.000 0.989 253 E CA 1.035 57.473 56.400 0.063 0.000 0.800 253 E CB 0.095 29.821 29.700 0.043 0.000 0.746 253 E HN 0.134 nan 8.360 nan 0.000 0.452 254 V N 1.137 121.070 119.914 0.032 0.000 2.295 254 V HA -0.262 3.856 4.120 -0.004 0.000 0.246 254 V C 2.377 178.485 176.094 0.023 0.000 1.049 254 V CA 1.963 64.274 62.300 0.019 0.000 1.024 254 V CB -0.443 31.385 31.823 0.008 0.000 0.648 254 V HN 0.125 nan 8.190 nan 0.000 0.447 255 R N 0.980 121.504 120.500 0.040 0.000 2.096 255 R HA -0.160 4.177 4.340 -0.004 0.000 0.235 255 R C 2.447 178.768 176.300 0.034 0.000 1.127 255 R CA 2.060 58.186 56.100 0.043 0.000 0.968 255 R CB -0.578 29.768 30.300 0.077 0.000 0.861 255 R HN 0.361 nan 8.270 nan 0.000 0.440 256 K N -0.744 119.680 120.400 0.041 0.000 2.097 256 K HA -0.018 4.299 4.320 -0.004 0.000 0.206 256 K C 1.942 178.554 176.600 0.021 0.000 1.049 256 K CA 1.518 57.822 56.287 0.029 0.000 0.933 256 K CB -0.627 31.893 32.500 0.033 0.000 0.717 256 K HN 0.222 nan 8.250 nan 0.000 0.442 257 V N 1.366 121.293 119.914 0.021 0.000 2.358 257 V HA -0.125 3.992 4.120 -0.004 0.000 0.246 257 V C 2.449 178.548 176.094 0.009 0.000 1.047 257 V CA 1.992 64.302 62.300 0.017 0.000 1.035 257 V CB -0.508 31.326 31.823 0.017 0.000 0.658 257 V HN 0.375 nan 8.190 nan 0.000 0.452 258 L N -0.009 121.216 121.223 0.003 0.000 2.079 258 L HA 0.051 4.388 4.340 -0.004 0.000 0.210 258 L C 1.604 178.473 176.870 -0.001 0.000 1.081 258 L CA 1.209 56.045 54.840 -0.006 0.000 0.752 258 L CB -1.283 40.770 42.059 -0.009 0.000 0.896 258 L HN 0.595 nan 8.230 nan 0.000 0.433 259 G N -0.163 108.640 108.800 0.006 0.000 2.692 259 G HA2 -0.386 3.571 3.960 -0.004 0.000 0.248 259 G HA3 -0.386 3.571 3.960 -0.004 0.000 0.248 259 G C 0.511 175.413 174.900 0.004 0.000 1.340 259 G CA 0.351 45.455 45.100 0.006 0.000 0.896 259 G HN 0.129 nan 8.290 nan 0.000 0.570 260 E N -0.147 120.054 120.200 0.003 0.000 2.077 260 E HA -0.141 4.207 4.350 -0.004 0.000 0.193 260 E C 3.250 179.851 176.600 0.001 0.000 0.989 260 E CA 2.946 59.348 56.400 0.003 0.000 0.800 260 E CB -0.793 28.909 29.700 0.002 0.000 0.746 260 E HN 1.565 nan 8.360 nan 0.000 0.452 261 K N -0.188 120.211 120.400 -0.001 0.000 2.103 261 K HA 0.028 4.346 4.320 -0.004 0.000 0.207 261 K C 2.245 178.839 176.600 -0.010 0.000 1.048 261 K CA 1.651 57.934 56.287 -0.006 0.000 0.930 261 K CB -1.287 31.209 32.500 -0.007 0.000 0.716 261 K HN 0.439 nan 8.250 nan 0.000 0.444 262 G N 1.193 109.987 108.800 -0.010 0.000 3.371 262 G HA2 0.100 4.057 3.960 -0.004 0.000 0.248 262 G HA3 0.100 4.057 3.960 -0.004 0.000 0.248 262 G C 1.227 176.124 174.900 -0.005 0.000 1.161 262 G CA 0.545 45.636 45.100 -0.015 0.000 0.796 262 G HN 0.714 nan 8.290 nan 0.000 0.539 263 K N -0.118 120.283 120.400 0.002 0.000 2.280 263 K HA -0.010 4.307 4.320 -0.004 0.000 0.202 263 K C 1.187 177.796 176.600 0.015 0.000 1.047 263 K CA 0.925 57.218 56.287 0.009 0.000 0.942 263 K CB -0.022 32.484 32.500 0.010 0.000 0.739 263 K HN 0.035 nan 8.250 nan 0.000 0.457 264 N N 0.810 119.519 118.700 0.014 0.000 2.336 264 N HA 0.154 4.892 4.740 -0.004 0.000 0.189 264 N C -0.014 175.510 175.510 0.024 0.000 1.113 264 N CA 0.151 53.215 53.050 0.024 0.000 0.858 264 N CB 0.203 38.705 38.487 0.024 0.000 0.970 264 N HN 0.229 nan 8.380 nan 0.000 0.471 265 I N 1.806 122.381 120.570 0.009 0.000 2.471 265 I HA -0.001 4.167 4.170 -0.004 0.000 0.286 265 I C 0.357 176.482 176.117 0.013 0.000 1.079 265 I CA -0.312 60.988 61.300 -0.000 0.000 1.398 265 I CB 0.537 38.522 38.000 -0.026 0.000 1.403 265 I HN -0.353 nan 8.210 nan 0.000 0.530 266 K N 7.506 127.921 120.400 0.024 0.000 2.322 266 K HA 0.421 4.739 4.320 -0.004 0.000 0.283 266 K C -0.391 176.232 176.600 0.037 0.000 1.042 266 K CA -0.140 56.170 56.287 0.037 0.000 0.958 266 K CB 0.814 33.346 32.500 0.052 0.000 0.984 266 K HN 0.491 nan 8.250 nan 0.000 0.473 267 I N 4.817 125.407 120.570 0.033 0.000 2.307 267 I HA 0.174 4.342 4.170 -0.004 0.000 0.289 267 I C -0.085 176.056 176.117 0.040 0.000 1.021 267 I CA -0.688 60.633 61.300 0.036 0.000 1.224 267 I CB 0.729 38.739 38.000 0.015 0.000 1.376 267 I HN 0.180 nan 8.210 nan 0.000 0.470 268 I N 5.334 125.961 120.570 0.096 0.000 2.307 268 I HA 0.221 4.389 4.170 -0.004 0.000 0.289 268 I C 0.395 176.521 176.117 0.015 0.000 1.021 268 I CA -0.223 61.107 61.300 0.051 0.000 1.224 268 I CB 1.045 39.097 38.000 0.086 0.000 1.376 268 I HN 0.435 nan 8.210 nan 0.000 0.470 269 S N 6.584 122.261 115.700 -0.039 0.000 2.499 269 S HA 0.281 4.748 4.470 -0.004 0.000 0.275 269 S C 0.268 174.830 174.600 -0.062 0.000 1.257 269 S CA -0.599 57.573 58.200 -0.047 0.000 1.050 269 S CB 0.604 63.760 63.200 -0.074 0.000 0.937 269 S HN 0.360 nan 8.310 nan 0.000 0.490 270 K N 2.948 123.306 120.400 -0.070 0.000 2.276 270 K HA 0.323 4.641 4.320 -0.004 0.000 0.285 270 K C -0.595 175.958 176.600 -0.079 0.000 1.062 270 K CA -0.371 55.851 56.287 -0.109 0.000 0.918 270 K CB 0.546 32.947 32.500 -0.163 0.000 1.055 270 K HN 0.419 nan 8.250 nan 0.000 0.477 271 I N 4.347 124.888 120.570 -0.049 0.000 2.306 271 I HA 0.067 4.235 4.170 -0.004 0.000 0.288 271 I C 0.700 176.791 176.117 -0.043 0.000 1.036 271 I CA 0.081 61.380 61.300 -0.003 0.000 1.221 271 I CB 0.586 38.629 38.000 0.070 0.000 1.385 271 I HN 0.804 nan 8.210 nan 0.000 0.472 272 E N 4.288 124.472 120.200 -0.027 0.000 2.862 272 E HA 0.177 4.525 4.350 -0.004 0.000 0.204 272 E C -0.617 176.021 176.600 0.064 0.000 0.966 272 E CA -0.514 55.870 56.400 -0.026 0.000 1.257 272 E CB 0.317 29.938 29.700 -0.132 0.000 1.053 272 E HN 0.654 nan 8.360 nan 0.000 0.487 273 N N -0.754 117.991 118.700 0.074 0.000 2.853 273 N HA 0.103 4.841 4.740 -0.004 0.000 0.258 273 N C 0.251 175.813 175.510 0.088 0.000 1.444 273 N CA -0.790 52.317 53.050 0.095 0.000 0.837 273 N CB 0.480 39.049 38.487 0.137 0.000 1.489 273 N HN -0.120 nan 8.380 nan 0.000 0.529 274 H N -0.224 118.854 119.070 0.013 0.000 2.389 274 H HA -0.000 4.553 4.556 -0.004 0.000 0.299 274 H C 1.041 176.375 175.328 0.011 0.000 1.081 274 H CA 2.020 58.068 56.048 0.001 0.000 1.345 274 H CB 0.282 30.041 29.762 -0.005 0.000 1.393 274 H HN 0.829 nan 8.280 nan 0.000 0.520 275 E N -0.488 119.834 120.200 0.204 0.000 2.110 275 E HA -0.105 4.243 4.350 -0.004 0.000 0.193 275 E C 2.373 179.041 176.600 0.113 0.000 0.988 275 E CA 0.805 57.282 56.400 0.128 0.000 0.804 275 E CB -0.265 29.474 29.700 0.065 0.000 0.745 275 E HN 0.569 nan 8.360 nan 0.000 0.458 276 G N 0.457 109.318 108.800 0.103 0.000 2.442 276 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.219 276 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.219 276 G C 1.612 176.596 174.900 0.140 0.000 1.141 276 G CA 1.073 46.232 45.100 0.098 0.000 0.763 276 G HN 0.226 nan 8.290 nan 0.000 0.554 277 V N 0.464 120.436 119.914 0.097 0.000 2.323 277 V HA -0.121 3.997 4.120 -0.004 0.000 0.244 277 V C 2.876 179.033 176.094 0.106 0.000 1.041 277 V CA 1.844 64.176 62.300 0.053 0.000 1.025 277 V CB -0.506 31.256 31.823 -0.102 0.000 0.656 277 V HN 0.291 nan 8.190 nan 0.000 0.451 278 R N 0.266 120.850 120.500 0.139 0.000 2.091 278 R HA -0.097 4.241 4.340 -0.004 0.000 0.238 278 R C 1.838 178.203 176.300 0.109 0.000 1.136 278 R CA 1.363 57.542 56.100 0.132 0.000 0.959 278 R CB -0.234 30.150 30.300 0.141 0.000 0.856 278 R HN 0.466 nan 8.270 nan 0.000 0.437 279 R N -0.162 120.401 120.500 0.105 0.000 2.586 279 R HA 0.061 4.399 4.340 -0.004 0.000 0.306 279 R C 0.952 177.294 176.300 0.070 0.000 1.079 279 R CA -0.293 55.847 56.100 0.067 0.000 1.083 279 R CB 0.020 30.339 30.300 0.032 0.000 1.306 279 R HN 0.156 nan 8.270 nan 0.000 0.567 280 F N 2.058 121.998 119.950 -0.017 0.000 2.126 280 F HA -0.227 4.298 4.527 -0.004 0.000 0.299 280 F C 1.516 177.299 175.800 -0.029 0.000 1.096 280 F CA 1.789 59.771 58.000 -0.030 0.000 1.255 280 F CB 0.193 39.170 39.000 -0.039 0.000 0.997 280 F HN 0.016 nan 8.300 nan 0.000 0.479 281 D N 0.346 120.758 120.400 0.019 0.000 2.117 281 D HA -0.228 4.410 4.640 -0.004 0.000 0.197 281 D C 2.162 178.369 176.300 -0.155 0.000 0.987 281 D CA 1.836 55.797 54.000 -0.065 0.000 0.829 281 D CB -0.562 40.264 40.800 0.043 0.000 0.961 281 D HN 0.689 nan 8.370 nan 0.000 0.460 282 E N 0.448 120.584 120.200 -0.106 0.000 2.208 282 E HA -0.098 4.250 4.350 -0.004 0.000 0.193 282 E C 2.205 178.706 176.600 -0.165 0.000 0.988 282 E CA 0.566 56.907 56.400 -0.098 0.000 0.828 282 E CB -0.372 29.297 29.700 -0.053 0.000 0.763 282 E HN 0.262 nan 8.360 nan 0.000 0.478 283 I N 0.658 121.087 120.570 -0.235 0.000 2.202 283 I HA -0.205 3.963 4.170 -0.004 0.000 0.242 283 I C 2.466 178.380 176.117 -0.338 0.000 1.091 283 I CA 0.583 61.718 61.300 -0.276 0.000 1.368 283 I CB -0.196 37.645 38.000 -0.266 0.000 1.058 283 I HN 0.166 nan 8.210 nan 0.000 0.410 284 L N 1.263 122.163 121.223 -0.538 0.000 2.042 284 L HA -0.237 4.101 4.340 -0.004 0.000 0.210 284 L C 2.422 179.153 176.870 -0.232 0.000 1.076 284 L CA 2.028 56.581 54.840 -0.479 0.000 0.749 284 L CB -0.713 40.945 42.059 -0.668 0.000 0.893 284 L HN 0.209 nan 8.230 nan 0.000 0.432 285 E N 0.009 120.100 120.200 -0.180 0.000 2.085 285 E HA -0.193 4.155 4.350 -0.004 0.000 0.194 285 E C 1.930 178.502 176.600 -0.047 0.000 0.994 285 E CA 1.665 58.014 56.400 -0.084 0.000 0.801 285 E CB -0.367 29.301 29.700 -0.053 0.000 0.743 285 E HN 0.546 nan 8.360 nan 0.000 0.453 286 A N -0.339 122.441 122.820 -0.068 0.000 2.169 286 A HA 0.201 4.519 4.320 -0.004 0.000 0.212 286 A C 1.049 178.612 177.584 -0.035 0.000 1.153 286 A CA 0.383 52.410 52.037 -0.017 0.000 0.756 286 A CB 0.093 19.013 19.000 -0.134 0.000 0.813 286 A HN 0.184 nan 8.150 nan 0.000 0.471 287 S N -0.190 115.463 115.700 -0.078 0.000 2.722 287 S HA 0.342 4.810 4.470 -0.004 0.000 0.292 287 S C -0.096 174.480 174.600 -0.041 0.000 1.135 287 S CA -0.585 57.575 58.200 -0.066 0.000 1.003 287 S CB 1.120 64.255 63.200 -0.107 0.000 1.067 287 S HN 0.367 nan 8.310 nan 0.000 0.546 288 D N 0.438 120.824 120.400 -0.024 0.000 2.354 288 D HA 0.285 4.923 4.640 -0.004 0.000 0.209 288 D C 0.760 177.031 176.300 -0.048 0.000 1.015 288 D CA 0.474 54.467 54.000 -0.013 0.000 0.867 288 D CB 0.503 41.311 40.800 0.012 0.000 0.933 288 D HN 0.641 nan 8.370 nan 0.000 0.520 289 G N -0.015 108.746 108.800 -0.065 0.000 2.356 289 G HA2 0.399 4.357 3.960 -0.004 0.000 0.294 289 G HA3 0.399 4.357 3.960 -0.004 0.000 0.294 289 G C -1.912 172.937 174.900 -0.085 0.000 1.423 289 G CA -0.653 44.392 45.100 -0.092 0.000 0.806 289 G HN -0.078 nan 8.290 nan 0.000 0.527 290 I N 0.591 121.111 120.570 -0.085 0.000 2.647 290 I HA 0.548 4.716 4.170 -0.004 0.000 0.295 290 I C -0.348 175.696 176.117 -0.122 0.000 1.078 290 I CA -0.724 60.542 61.300 -0.056 0.000 1.048 290 I CB 2.013 40.061 38.000 0.079 0.000 1.239 290 I HN 0.659 nan 8.210 nan 0.000 0.421 291 M N 5.644 125.153 119.600 -0.151 0.000 2.243 291 M HA 0.440 4.917 4.480 -0.004 0.000 0.324 291 M C -1.290 174.935 176.300 -0.125 0.000 1.031 291 M CA -0.734 54.442 55.300 -0.207 0.000 0.949 291 M CB 1.676 34.070 32.600 -0.343 0.000 1.615 291 M HN 0.266 nan 8.290 nan 0.000 0.430 292 V N 5.205 125.050 119.914 -0.114 0.000 2.352 292 V HA 0.237 4.355 4.120 -0.004 0.000 0.253 292 V C 0.570 176.601 176.094 -0.105 0.000 1.083 292 V CA -0.332 61.910 62.300 -0.096 0.000 0.993 292 V CB -0.054 31.713 31.823 -0.093 0.000 1.111 292 V HN 0.864 nan 8.190 nan 0.000 0.490 293 A N 5.824 128.579 122.820 -0.108 0.000 2.922 293 A HA 0.341 4.658 4.320 -0.004 0.000 0.298 293 A C 1.396 178.928 177.584 -0.087 0.000 1.588 293 A CA -0.385 51.584 52.037 -0.115 0.000 1.288 293 A CB -0.323 18.582 19.000 -0.158 0.000 1.130 293 A HN 0.832 nan 8.150 nan 0.000 0.557 294 R N 1.393 121.853 120.500 -0.067 0.000 2.235 294 R HA -0.073 4.265 4.340 -0.004 0.000 0.213 294 R C 2.172 178.449 176.300 -0.037 0.000 1.059 294 R CA 1.015 57.085 56.100 -0.051 0.000 0.997 294 R CB 0.051 30.328 30.300 -0.038 0.000 0.884 294 R HN 0.704 nan 8.270 nan 0.000 0.462 295 G N 1.592 110.373 108.800 -0.032 0.000 2.575 295 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.215 295 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.215 295 G C 0.724 175.619 174.900 -0.008 0.000 1.262 295 G CA 1.142 46.235 45.100 -0.013 0.000 0.807 295 G HN 0.170 nan 8.290 nan 0.000 0.567 296 D N -0.351 120.047 120.400 -0.004 0.000 2.144 296 D HA -0.060 4.578 4.640 -0.004 0.000 0.199 296 D C 2.325 178.629 176.300 0.006 0.000 0.984 296 D CA 0.278 54.298 54.000 0.034 0.000 0.834 296 D CB -0.157 40.705 40.800 0.103 0.000 0.955 296 D HN 0.155 nan 8.370 nan 0.000 0.465 297 L N 0.357 121.565 121.223 -0.024 0.000 2.042 297 L HA -0.021 4.317 4.340 -0.004 0.000 0.210 297 L C 2.091 178.926 176.870 -0.058 0.000 1.076 297 L CA 1.896 56.711 54.840 -0.042 0.000 0.749 297 L CB -0.921 41.100 42.059 -0.065 0.000 0.893 297 L HN 0.105 nan 8.230 nan 0.000 0.432 298 G N -1.465 107.302 108.800 -0.054 0.000 2.776 298 G HA2 -0.050 3.908 3.960 -0.004 0.000 0.209 298 G HA3 -0.050 3.908 3.960 -0.004 0.000 0.209 298 G C 1.367 176.213 174.900 -0.090 0.000 1.145 298 G CA 0.726 45.789 45.100 -0.061 0.000 0.791 298 G HN 0.510 nan 8.290 nan 0.000 0.530 299 I N -0.748 119.761 120.570 -0.101 0.000 3.172 299 I HA 0.113 4.281 4.170 -0.004 0.000 0.278 299 I C 2.220 178.218 176.117 -0.198 0.000 1.174 299 I CA 0.155 61.339 61.300 -0.194 0.000 1.445 299 I CB 0.120 38.033 38.000 -0.146 0.000 1.175 299 I HN -0.058 nan 8.210 nan 0.000 0.447 300 E N 1.807 121.955 120.200 -0.086 0.000 2.150 300 E HA 0.001 4.349 4.350 -0.004 0.000 0.193 300 E C 0.869 177.453 176.600 -0.027 0.000 0.985 300 E CA 0.883 57.264 56.400 -0.032 0.000 0.814 300 E CB 0.156 29.872 29.700 0.026 0.000 0.752 300 E HN 0.543 nan 8.360 nan 0.000 0.466 301 I N -2.212 118.319 120.570 -0.064 0.000 3.023 301 I HA 0.483 4.651 4.170 -0.004 0.000 0.312 301 I C -2.672 173.397 176.117 -0.080 0.000 1.056 301 I CA -2.997 58.261 61.300 -0.070 0.000 1.033 301 I CB 1.935 39.843 38.000 -0.152 0.000 1.233 301 I HN -0.362 nan 8.210 nan 0.000 0.462 302 P HA 0.083 nan 4.420 nan 0.000 0.265 302 P C 0.337 177.611 177.300 -0.044 0.000 1.193 302 P CA 0.132 63.204 63.100 -0.046 0.000 0.765 302 P CB 1.070 32.758 31.700 -0.020 0.000 0.823 303 A N 4.568 127.368 122.820 -0.033 0.000 1.978 303 A HA -0.214 4.104 4.320 -0.004 0.000 0.220 303 A C 1.792 179.394 177.584 0.030 0.000 1.170 303 A CA 1.563 53.592 52.037 -0.013 0.000 0.636 303 A CB -0.923 18.073 19.000 -0.008 0.000 0.810 303 A HN 0.671 nan 8.150 nan 0.000 0.448 304 E N 0.507 120.735 120.200 0.047 0.000 2.409 304 E HA -0.173 4.175 4.350 -0.004 0.000 0.198 304 E C 1.183 177.876 176.600 0.155 0.000 1.024 304 E CA 1.304 57.777 56.400 0.121 0.000 0.861 304 E CB -0.277 29.483 29.700 0.100 0.000 0.788 304 E HN 0.663 nan 8.360 nan 0.000 0.521 305 K N 0.589 120.984 120.400 -0.008 0.000 2.367 305 K HA 0.137 4.454 4.320 -0.004 0.000 0.194 305 K C 1.931 178.372 176.600 -0.266 0.000 1.027 305 K CA 0.192 56.368 56.287 -0.185 0.000 1.075 305 K CB 0.574 32.970 32.500 -0.173 0.000 0.845 305 K HN -0.071 nan 8.250 nan 0.000 0.529 306 V N 1.852 121.702 119.914 -0.106 0.000 2.407 306 V HA -0.275 3.843 4.120 -0.004 0.000 0.248 306 V C 2.041 178.069 176.094 -0.110 0.000 1.055 306 V CA 1.915 64.156 62.300 -0.100 0.000 1.049 306 V CB -0.684 31.122 31.823 -0.028 0.000 0.662 306 V HN 0.366 nan 8.190 nan 0.000 0.455 307 F N -0.001 119.907 119.950 -0.071 0.000 2.216 307 F HA -0.099 4.426 4.527 -0.004 0.000 0.300 307 F C 1.908 177.660 175.800 -0.081 0.000 1.085 307 F CA 1.392 59.351 58.000 -0.068 0.000 1.326 307 F CB -0.986 37.983 39.000 -0.053 0.000 1.027 307 F HN 0.078 nan 8.300 nan 0.000 0.497 308 L N 0.938 121.501 121.223 -1.099 0.000 2.027 308 L HA -0.084 4.254 4.340 -0.004 0.000 0.206 308 L C 3.031 179.660 176.870 -0.402 0.000 1.074 308 L CA 1.200 55.576 54.840 -0.772 0.000 0.745 308 L CB -1.210 40.392 42.059 -0.762 0.000 0.898 308 L HN 0.326 nan 8.230 nan 0.000 0.433 309 A N -0.453 122.154 122.820 -0.355 0.000 1.933 309 A HA -0.272 4.046 4.320 -0.004 0.000 0.218 309 A C 2.282 179.712 177.584 -0.256 0.000 1.175 309 A CA 1.820 53.683 52.037 -0.289 0.000 0.628 309 A CB -0.587 18.260 19.000 -0.255 0.000 0.814 309 A HN 0.511 nan 8.150 nan 0.000 0.444 310 Q N -0.122 119.564 119.800 -0.190 0.000 2.020 310 Q HA -0.228 4.110 4.340 -0.004 0.000 0.202 310 Q C 1.952 177.872 176.000 -0.134 0.000 0.982 310 Q CA 2.094 57.816 55.803 -0.134 0.000 0.838 310 Q CB -0.166 28.536 28.738 -0.061 0.000 0.899 310 Q HN 0.650 nan 8.270 nan 0.000 0.423 311 K N -0.111 120.222 120.400 -0.112 0.000 2.097 311 K HA -0.106 4.212 4.320 -0.004 0.000 0.205 311 K C 2.190 178.707 176.600 -0.138 0.000 1.050 311 K CA 1.211 57.445 56.287 -0.088 0.000 0.938 311 K CB -0.177 32.305 32.500 -0.030 0.000 0.718 311 K HN 0.321 nan 8.250 nan 0.000 0.442 312 M N 0.775 120.255 119.600 -0.200 0.000 2.067 312 M HA -0.178 4.300 4.480 -0.004 0.000 0.260 312 M C 1.933 178.034 176.300 -0.331 0.000 1.069 312 M CA 1.858 57.011 55.300 -0.245 0.000 1.117 312 M CB -0.252 32.176 32.600 -0.288 0.000 1.334 312 M HN 0.202 nan 8.290 nan 0.000 0.407 313 M N -0.309 119.028 119.600 -0.438 0.000 2.132 313 M HA -0.184 4.293 4.480 -0.004 0.000 0.263 313 M C 2.149 178.318 176.300 -0.218 0.000 1.065 313 M CA 1.422 56.374 55.300 -0.580 0.000 1.122 313 M CB -0.472 31.794 32.600 -0.557 0.000 1.365 313 M HN 0.259 nan 8.290 nan 0.000 0.411 314 I N -0.059 120.424 120.570 -0.146 0.000 2.179 314 I HA -0.215 3.953 4.170 -0.004 0.000 0.242 314 I C 2.611 178.697 176.117 -0.050 0.000 1.088 314 I CA 1.489 62.746 61.300 -0.071 0.000 1.357 314 I CB -1.018 36.946 38.000 -0.060 0.000 1.051 314 I HN 0.368 nan 8.210 nan 0.000 0.409 315 G N 0.730 109.488 108.800 -0.071 0.000 2.446 315 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.217 315 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.217 315 G C 1.815 176.703 174.900 -0.020 0.000 1.168 315 G CA 0.535 45.607 45.100 -0.048 0.000 0.771 315 G HN 0.300 nan 8.290 nan 0.000 0.551 316 R N -0.682 119.806 120.500 -0.020 0.000 2.115 316 R HA -0.025 4.313 4.340 -0.004 0.000 0.230 316 R C 2.665 179.036 176.300 0.119 0.000 1.111 316 R CA 1.139 57.284 56.100 0.075 0.000 0.976 316 R CB -0.574 29.827 30.300 0.168 0.000 0.870 316 R HN 0.398 nan 8.270 nan 0.000 0.445 317 C N 0.501 119.869 119.300 0.113 0.000 2.446 317 C HA -0.022 4.436 4.460 -0.004 0.000 0.277 317 C C 2.180 177.188 174.990 0.030 0.000 1.275 317 C CA 0.585 59.652 59.018 0.083 0.000 1.727 317 C CB -1.154 26.628 27.740 0.068 0.000 2.010 317 C HN 0.570 nan 8.230 nan 0.000 0.486 318 N N 0.261 118.971 118.700 0.015 0.000 2.104 318 N HA -0.196 4.541 4.740 -0.004 0.000 0.190 318 N C 2.034 177.544 175.510 -0.000 0.000 1.024 318 N CA 0.944 53.998 53.050 0.007 0.000 0.853 318 N CB -0.251 38.239 38.487 0.005 0.000 1.008 318 N HN 0.517 nan 8.380 nan 0.000 0.424 319 R N 0.943 121.447 120.500 0.007 0.000 2.115 319 R HA -0.005 4.333 4.340 -0.004 0.000 0.230 319 R C 1.765 178.067 176.300 0.003 0.000 1.111 319 R CA 1.188 57.290 56.100 0.003 0.000 0.976 319 R CB -0.011 30.297 30.300 0.013 0.000 0.870 319 R HN 0.147 nan 8.270 nan 0.000 0.445 320 A N -0.396 122.434 122.820 0.017 0.000 2.178 320 A HA 0.219 4.537 4.320 -0.004 0.000 0.211 320 A C 1.243 178.835 177.584 0.013 0.000 1.157 320 A CA 0.635 52.682 52.037 0.016 0.000 0.780 320 A CB -0.011 19.002 19.000 0.022 0.000 0.828 320 A HN 0.515 nan 8.150 nan 0.000 0.476 321 G N -0.294 108.511 108.800 0.009 0.000 2.221 321 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.265 321 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.265 321 G C -0.023 174.927 174.900 0.083 0.000 1.041 321 G CA 0.655 45.774 45.100 0.032 0.000 0.807 321 G HN 0.561 nan 8.290 nan 0.000 0.502 322 K N 0.323 120.738 120.400 0.026 0.000 2.270 322 K HA 0.461 4.779 4.320 -0.004 0.000 0.255 322 K C -2.572 173.953 176.600 -0.125 0.000 0.936 322 K CA -2.257 54.013 56.287 -0.028 0.000 0.809 322 K CB 2.161 34.644 32.500 -0.028 0.000 1.131 322 K HN -0.071 nan 8.250 nan 0.000 0.427 323 P HA -0.078 nan 4.420 nan 0.000 0.264 323 P C -0.999 176.188 177.300 -0.189 0.000 1.183 323 P CA -0.119 62.761 63.100 -0.367 0.000 0.763 323 P CB 0.579 31.951 31.700 -0.546 0.000 0.807 324 V N 5.431 125.258 119.914 -0.145 0.000 2.709 324 V HA 0.515 4.633 4.120 -0.004 0.000 0.308 324 V C -0.792 175.232 176.094 -0.117 0.000 1.062 324 V CA -0.884 61.354 62.300 -0.104 0.000 0.901 324 V CB 1.530 33.322 31.823 -0.051 0.000 1.003 324 V HN 0.286 nan 8.190 nan 0.000 0.425 325 I N 6.152 126.635 120.570 -0.144 0.000 2.378 325 I HA 0.426 4.594 4.170 -0.004 0.000 0.291 325 I C -0.208 175.831 176.117 -0.129 0.000 0.992 325 I CA -0.376 60.829 61.300 -0.158 0.000 1.154 325 I CB 1.588 39.426 38.000 -0.271 0.000 1.315 325 I HN 0.628 nan 8.210 nan 0.000 0.448 326 C N 6.597 125.842 119.300 -0.091 0.000 2.307 326 C HA 0.865 5.323 4.460 -0.004 0.000 0.340 326 C C 0.397 175.345 174.990 -0.070 0.000 1.275 326 C CA -0.086 58.889 59.018 -0.073 0.000 1.811 326 C CB -0.510 27.203 27.740 -0.046 0.000 2.372 326 C HN 0.872 nan 8.230 nan 0.000 0.531 327 A N 4.555 127.332 122.820 -0.072 0.000 2.454 327 A HA 0.918 5.236 4.320 -0.004 0.000 0.302 327 A C -0.200 177.361 177.584 -0.038 0.000 1.079 327 A CA -0.161 51.839 52.037 -0.061 0.000 0.731 327 A CB 1.119 20.062 19.000 -0.095 0.000 1.299 327 A HN 1.417 nan 8.150 nan 0.000 0.413 328 T N 1.424 115.968 114.554 -0.018 0.000 0.580 328 T HA -0.076 4.271 4.350 -0.004 0.000 0.770 328 T C 0.024 174.726 174.700 0.003 0.000 0.991 328 T CA 0.578 62.675 62.100 -0.005 0.000 4.056 328 T CB -1.318 67.541 68.868 -0.014 0.000 2.292 328 T HN 1.534 nan 8.240 nan 0.000 0.396 329 Q N 0.244 120.052 119.800 0.014 0.000 2.481 329 Q HA -0.265 4.073 4.340 -0.004 0.000 0.258 329 Q C 1.541 177.549 176.000 0.013 0.000 0.961 329 Q CA 1.447 57.260 55.803 0.016 0.000 1.121 329 Q CB -1.120 27.627 28.738 0.014 0.000 1.503 329 Q HN 0.838 nan 8.270 nan 0.000 0.544 330 M N -0.524 119.084 119.600 0.012 0.000 2.159 330 M HA -0.111 4.367 4.480 -0.004 0.000 0.263 330 M C 1.190 177.497 176.300 0.013 0.000 1.063 330 M CA 1.514 56.820 55.300 0.010 0.000 1.110 330 M CB 0.116 32.721 32.600 0.009 0.000 1.374 330 M HN 0.259 nan 8.290 nan 0.000 0.411 331 L N -0.560 120.674 121.223 0.019 0.000 3.193 331 L HA 0.169 4.507 4.340 -0.004 0.000 0.305 331 L C 1.099 177.984 176.870 0.025 0.000 1.299 331 L CA -0.376 54.476 54.840 0.020 0.000 0.904 331 L CB 0.338 42.412 42.059 0.025 0.000 1.331 331 L HN 0.046 nan 8.230 nan 0.000 0.588 332 E N 1.405 121.619 120.200 0.024 0.000 2.070 332 E HA -0.250 4.098 4.350 -0.004 0.000 0.197 332 E C 2.161 178.781 176.600 0.033 0.000 1.004 332 E CA 2.189 58.607 56.400 0.030 0.000 0.805 332 E CB 0.171 29.886 29.700 0.025 0.000 0.744 332 E HN 0.510 nan 8.360 nan 0.000 0.451 333 S N -0.562 115.151 115.700 0.022 0.000 2.469 333 S HA -0.149 4.319 4.470 -0.004 0.000 0.238 333 S C 1.836 176.450 174.600 0.024 0.000 0.998 333 S CA 1.167 59.378 58.200 0.019 0.000 0.957 333 S CB -0.360 62.842 63.200 0.003 0.000 0.764 333 S HN 0.308 nan 8.310 nan 0.000 0.514 334 M N 0.554 120.171 119.600 0.028 0.000 2.659 334 M HA 0.212 4.690 4.480 -0.004 0.000 0.243 334 M C 1.534 177.917 176.300 0.138 0.000 1.111 334 M CA 0.488 55.814 55.300 0.044 0.000 1.070 334 M CB -0.552 32.068 32.600 0.033 0.000 1.525 334 M HN 0.343 nan 8.290 nan 0.000 0.517 335 I N 0.030 120.666 120.570 0.111 0.000 2.208 335 I HA -0.313 3.855 4.170 -0.004 0.000 0.245 335 I C 2.206 178.425 176.117 0.169 0.000 1.097 335 I CA 1.429 62.801 61.300 0.121 0.000 1.363 335 I CB -0.208 37.838 38.000 0.076 0.000 1.051 335 I HN 0.170 nan 8.210 nan 0.000 0.413 336 K N -0.806 119.689 120.400 0.159 0.000 2.370 336 K HA 0.159 4.476 4.320 -0.004 0.000 0.194 336 K C 0.404 177.144 176.600 0.233 0.000 1.070 336 K CA 0.125 56.522 56.287 0.182 0.000 0.998 336 K CB 0.629 33.189 32.500 0.099 0.000 0.911 336 K HN 0.115 nan 8.250 nan 0.000 0.533 337 K N 0.904 121.348 120.400 0.074 0.000 2.259 337 K HA 0.358 4.676 4.320 -0.004 0.000 0.249 337 K C -2.502 173.711 176.600 -0.646 0.000 0.942 337 K CA -1.828 54.352 56.287 -0.178 0.000 0.816 337 K CB 1.562 33.999 32.500 -0.104 0.000 1.155 337 K HN 0.004 nan 8.250 nan 0.000 0.428 338 P HA -0.076 nan 4.420 nan 0.000 0.233 338 P C -0.085 176.963 177.300 -0.421 0.000 1.167 338 P CA 0.939 63.395 63.100 -1.073 0.000 0.770 338 P CB 0.283 31.571 31.700 -0.687 0.000 0.837 339 R N -0.815 119.524 120.500 -0.268 0.000 2.799 339 R HA 0.607 4.945 4.340 -0.004 0.000 0.270 339 R C -3.263 172.982 176.300 -0.092 0.000 1.010 339 R CA -2.322 53.696 56.100 -0.136 0.000 0.916 339 R CB 0.118 30.360 30.300 -0.096 0.000 1.228 339 R HN -0.195 nan 8.270 nan 0.000 0.469 340 P HA 0.158 nan 4.420 nan 0.000 0.280 340 P C -0.258 177.026 177.300 -0.028 0.000 1.272 340 P CA -0.248 62.833 63.100 -0.032 0.000 0.819 340 P CB 0.962 32.652 31.700 -0.017 0.000 1.122 341 T N -1.464 113.079 114.554 -0.019 0.000 2.788 341 T HA 0.234 4.582 4.350 -0.004 0.000 0.280 341 T C 1.451 176.141 174.700 -0.015 0.000 0.984 341 T CA -0.609 61.480 62.100 -0.017 0.000 0.972 341 T CB 0.456 69.316 68.868 -0.012 0.000 1.039 341 T HN 0.185 nan 8.240 nan 0.000 0.530 342 R N 0.541 121.032 120.500 -0.016 0.000 2.115 342 R HA 0.070 4.408 4.340 -0.004 0.000 0.226 342 R C 2.619 178.910 176.300 -0.016 0.000 1.100 342 R CA 1.302 57.392 56.100 -0.016 0.000 0.980 342 R CB -1.638 28.651 30.300 -0.018 0.000 0.875 342 R HN 0.837 nan 8.270 nan 0.000 0.445 343 A N 1.343 124.154 122.820 -0.016 0.000 1.930 343 A HA -0.155 4.163 4.320 -0.004 0.000 0.217 343 A C 2.013 179.590 177.584 -0.012 0.000 1.175 343 A CA 1.268 53.295 52.037 -0.016 0.000 0.627 343 A CB -0.240 18.751 19.000 -0.016 0.000 0.815 343 A HN 0.330 nan 8.150 nan 0.000 0.443 344 E N -0.599 119.596 120.200 -0.008 0.000 2.047 344 E HA -0.067 4.281 4.350 -0.004 0.000 0.191 344 E C 2.186 178.784 176.600 -0.004 0.000 0.987 344 E CA 0.715 57.113 56.400 -0.004 0.000 0.799 344 E CB -0.396 29.303 29.700 -0.002 0.000 0.752 344 E HN 0.584 nan 8.360 nan 0.000 0.449 345 G N 0.767 109.563 108.800 -0.007 0.000 2.476 345 G HA2 -0.370 3.588 3.960 -0.004 0.000 0.218 345 G HA3 -0.370 3.588 3.960 -0.004 0.000 0.218 345 G C 1.655 176.551 174.900 -0.006 0.000 1.164 345 G CA 1.188 46.284 45.100 -0.006 0.000 0.768 345 G HN 0.320 nan 8.290 nan 0.000 0.560 346 S N 0.429 116.123 115.700 -0.010 0.000 2.356 346 S HA -0.197 4.271 4.470 -0.004 0.000 0.223 346 S C 2.103 176.699 174.600 -0.007 0.000 1.032 346 S CA 2.087 60.280 58.200 -0.011 0.000 1.005 346 S CB -0.537 62.652 63.200 -0.018 0.000 0.867 346 S HN 0.406 nan 8.310 nan 0.000 0.449 347 D N 0.251 120.647 120.400 -0.007 0.000 2.104 347 D HA -0.101 4.537 4.640 -0.004 0.000 0.194 347 D C 1.905 178.206 176.300 0.001 0.000 0.994 347 D CA 1.603 55.601 54.000 -0.003 0.000 0.830 347 D CB -0.375 40.423 40.800 -0.002 0.000 0.959 347 D HN 0.321 nan 8.370 nan 0.000 0.452 348 V N 0.708 120.623 119.914 0.002 0.000 2.295 348 V HA -0.215 3.903 4.120 -0.004 0.000 0.246 348 V C 2.596 178.693 176.094 0.006 0.000 1.049 348 V CA 1.848 64.150 62.300 0.005 0.000 1.024 348 V CB -1.033 30.795 31.823 0.007 0.000 0.648 348 V HN 0.345 nan 8.190 nan 0.000 0.447 349 A N 0.263 123.086 122.820 0.005 0.000 1.902 349 A HA -0.231 4.086 4.320 -0.004 0.000 0.217 349 A C 2.087 179.681 177.584 0.016 0.000 1.181 349 A CA 2.045 54.087 52.037 0.009 0.000 0.623 349 A CB -0.653 18.351 19.000 0.006 0.000 0.818 349 A HN 0.587 nan 8.150 nan 0.000 0.443 350 N N 0.118 118.826 118.700 0.013 0.000 2.331 350 N HA -0.041 4.697 4.740 -0.004 0.000 0.180 350 N C 1.871 177.391 175.510 0.016 0.000 1.019 350 N CA 1.184 54.245 53.050 0.019 0.000 0.881 350 N CB -0.371 38.122 38.487 0.011 0.000 0.972 350 N HN 0.475 nan 8.380 nan 0.000 0.435 351 A N 0.757 123.583 122.820 0.009 0.000 1.902 351 A HA -0.087 4.231 4.320 -0.004 0.000 0.217 351 A C 2.484 180.071 177.584 0.006 0.000 1.181 351 A CA 1.241 53.279 52.037 0.003 0.000 0.623 351 A CB -0.655 18.344 19.000 -0.003 0.000 0.818 351 A HN 0.095 nan 8.150 nan 0.000 0.443 352 V N -0.017 119.904 119.914 0.013 0.000 2.307 352 V HA -0.211 3.907 4.120 -0.004 0.000 0.245 352 V C 2.528 178.636 176.094 0.024 0.000 1.045 352 V CA 1.794 64.105 62.300 0.019 0.000 1.024 352 V CB -0.728 31.108 31.823 0.022 0.000 0.651 352 V HN 0.560 nan 8.190 nan 0.000 0.449 353 L N -0.194 121.048 121.223 0.031 0.000 2.131 353 L HA -0.175 4.163 4.340 -0.004 0.000 0.210 353 L C 2.323 179.209 176.870 0.026 0.000 1.092 353 L CA 1.323 56.189 54.840 0.043 0.000 0.759 353 L CB -0.713 41.389 42.059 0.071 0.000 0.903 353 L HN 0.340 nan 8.230 nan 0.000 0.435 354 D N 0.146 120.555 120.400 0.015 0.000 2.144 354 D HA -0.109 4.529 4.640 -0.004 0.000 0.199 354 D C 1.667 177.964 176.300 -0.005 0.000 0.984 354 D CA 1.653 55.653 54.000 0.000 0.000 0.834 354 D CB 0.026 40.823 40.800 -0.004 0.000 0.955 354 D HN 0.440 nan 8.370 nan 0.000 0.465 355 G N -0.823 107.978 108.800 0.002 0.000 2.173 355 G HA2 -0.027 3.931 3.960 -0.004 0.000 0.142 355 G HA3 -0.027 3.931 3.960 -0.004 0.000 0.142 355 G C 0.302 175.202 174.900 0.001 0.000 1.019 355 G CA 0.093 45.197 45.100 0.007 0.000 0.699 355 G HN 0.533 nan 8.290 nan 0.000 0.495 356 A N 0.482 123.298 122.820 -0.007 0.000 2.520 356 A HA 0.478 4.796 4.320 -0.004 0.000 0.245 356 A C 1.258 178.835 177.584 -0.012 0.000 1.072 356 A CA 0.953 52.978 52.037 -0.020 0.000 0.761 356 A CB 0.241 19.226 19.000 -0.025 0.000 1.004 356 A HN 0.278 nan 8.150 nan 0.000 0.499 357 D N 0.780 121.161 120.400 -0.032 0.000 2.149 357 D HA -0.033 4.605 4.640 -0.004 0.000 0.201 357 D C 0.211 176.505 176.300 -0.009 0.000 0.972 357 D CA 1.334 55.319 54.000 -0.025 0.000 0.835 357 D CB 0.109 40.854 40.800 -0.092 0.000 0.966 357 D HN 0.568 nan 8.370 nan 0.000 0.476 358 C N 0.452 119.734 119.300 -0.031 0.000 2.889 358 C HA 0.635 5.093 4.460 -0.004 0.000 0.307 358 C C -0.022 174.953 174.990 -0.026 0.000 1.251 358 C CA -1.055 57.953 59.018 -0.016 0.000 1.593 358 C CB 2.010 29.734 27.740 -0.026 0.000 2.104 358 C HN 0.173 nan 8.230 nan 0.000 0.476 359 I N -0.108 120.458 120.570 -0.008 0.000 2.957 359 I HA 0.822 4.990 4.170 -0.004 0.000 0.310 359 I C -0.879 175.237 176.117 -0.002 0.000 1.063 359 I CA -0.863 60.431 61.300 -0.010 0.000 1.033 359 I CB 1.834 39.837 38.000 0.005 0.000 1.230 359 I HN 0.683 nan 8.210 nan 0.000 0.447 360 M N 3.760 123.358 119.600 -0.003 0.000 2.572 360 M HA 0.635 5.113 4.480 -0.004 0.000 0.299 360 M C -2.094 174.221 176.300 0.025 0.000 1.205 360 M CA -0.680 54.627 55.300 0.013 0.000 0.876 360 M CB 2.881 35.477 32.600 -0.008 0.000 1.728 360 M HN 0.619 nan 8.290 nan 0.000 0.458 361 L N 1.512 122.760 121.223 0.043 0.000 2.386 361 L HA 0.571 4.909 4.340 -0.004 0.000 0.271 361 L C -0.314 176.593 176.870 0.062 0.000 0.993 361 L CA -0.270 54.599 54.840 0.048 0.000 0.819 361 L CB 2.289 44.379 42.059 0.051 0.000 1.294 361 L HN 0.783 nan 8.230 nan 0.000 0.414 362 S N 0.804 116.541 115.700 0.060 0.000 3.200 362 S HA 0.179 4.646 4.470 -0.004 0.000 0.173 362 S C 1.558 176.201 174.600 0.072 0.000 0.768 362 S CA 0.384 58.627 58.200 0.072 0.000 1.018 362 S CB -0.219 63.020 63.200 0.066 0.000 0.769 362 S HN 0.868 nan 8.310 nan 0.000 0.736 363 G N 1.298 110.138 108.800 0.066 0.000 2.450 363 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.220 363 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.220 363 G C 1.013 175.950 174.900 0.061 0.000 1.130 363 G CA 1.254 46.391 45.100 0.061 0.000 0.760 363 G HN 0.539 nan 8.290 nan 0.000 0.557 364 E N 0.044 120.282 120.200 0.063 0.000 2.118 364 E HA -0.110 4.238 4.350 -0.004 0.000 0.195 364 E C 2.756 179.399 176.600 0.071 0.000 0.992 364 E CA 1.867 58.310 56.400 0.070 0.000 0.804 364 E CB -0.224 29.515 29.700 0.065 0.000 0.741 364 E HN 0.631 nan 8.360 nan 0.000 0.458 365 T N -2.975 111.618 114.554 0.065 0.000 3.000 365 T HA 0.369 4.717 4.350 -0.004 0.000 0.248 365 T C 1.967 176.702 174.700 0.058 0.000 1.034 365 T CA 0.243 62.380 62.100 0.060 0.000 1.060 365 T CB 0.119 69.022 68.868 0.059 0.000 0.983 365 T HN 0.137 nan 8.240 nan 0.000 0.482 366 A N 2.056 124.915 122.820 0.064 0.000 1.897 366 A HA 0.423 4.741 4.320 -0.004 0.000 0.215 366 A C 2.422 180.036 177.584 0.049 0.000 1.181 366 A CA 1.877 53.955 52.037 0.067 0.000 0.620 366 A CB -0.778 18.271 19.000 0.082 0.000 0.821 366 A HN 0.686 nan 8.150 nan 0.000 0.443 367 K N -1.153 119.271 120.400 0.040 0.000 2.529 367 K HA 0.469 4.786 4.320 -0.004 0.000 0.215 367 K C 0.945 177.555 176.600 0.016 0.000 1.286 367 K CA 0.703 57.003 56.287 0.022 0.000 0.997 367 K CB -0.648 31.862 32.500 0.016 0.000 1.063 367 K HN 0.803 nan 8.250 nan 0.000 0.590 368 G N 0.471 109.289 108.800 0.030 0.000 2.616 368 G HA2 0.328 4.285 3.960 -0.004 0.000 0.268 368 G HA3 0.328 4.285 3.960 -0.004 0.000 0.268 368 G C -0.265 174.625 174.900 -0.017 0.000 1.213 368 G CA 0.107 45.228 45.100 0.035 0.000 0.926 368 G HN 0.163 nan 8.290 nan 0.000 0.523 369 D N -1.271 119.095 120.400 -0.055 0.000 2.355 369 D HA 0.045 4.682 4.640 -0.004 0.000 0.218 369 D C -0.114 175.810 176.300 -0.627 0.000 1.004 369 D CA 0.937 54.730 54.000 -0.346 0.000 0.880 369 D CB 0.200 40.717 40.800 -0.472 0.000 0.911 369 D HN 0.363 nan 8.370 nan 0.000 0.528 370 Y N -0.651 119.660 120.300 0.020 0.000 2.614 370 Y HA 0.207 4.755 4.550 -0.004 0.000 0.296 370 Y C -1.671 174.242 175.900 0.022 0.000 0.942 370 Y CA -1.575 56.537 58.100 0.020 0.000 1.111 370 Y CB 1.170 39.641 38.460 0.019 0.000 1.182 370 Y HN -0.086 nan 8.280 nan 0.000 0.624 371 P HA -0.187 nan 4.420 nan 0.000 0.215 371 P C 1.516 178.862 177.300 0.078 0.000 1.157 371 P CA 1.544 64.690 63.100 0.076 0.000 0.868 371 P CB 0.587 32.313 31.700 0.043 0.000 0.788 372 L N -0.639 120.628 121.223 0.073 0.000 2.046 372 L HA -0.167 4.171 4.340 -0.004 0.000 0.208 372 L C 2.611 179.527 176.870 0.077 0.000 1.077 372 L CA 1.651 56.529 54.840 0.063 0.000 0.747 372 L CB -1.129 40.963 42.059 0.055 0.000 0.896 372 L HN -0.061 nan 8.230 nan 0.000 0.432 373 E N 0.445 120.713 120.200 0.114 0.000 2.110 373 E HA -0.184 4.164 4.350 -0.004 0.000 0.193 373 E C 2.276 178.923 176.600 0.079 0.000 0.988 373 E CA 1.362 57.824 56.400 0.103 0.000 0.804 373 E CB -0.317 29.464 29.700 0.135 0.000 0.745 373 E HN 0.450 nan 8.360 nan 0.000 0.458 374 A N 0.427 123.302 122.820 0.091 0.000 1.902 374 A HA -0.155 4.162 4.320 -0.004 0.000 0.217 374 A C 2.464 180.086 177.584 0.063 0.000 1.181 374 A CA 1.435 53.515 52.037 0.071 0.000 0.623 374 A CB -0.734 18.313 19.000 0.078 0.000 0.818 374 A HN 0.148 nan 8.150 nan 0.000 0.443 375 V N 0.041 119.992 119.914 0.062 0.000 2.295 375 V HA -0.298 3.820 4.120 -0.004 0.000 0.246 375 V C 2.613 178.751 176.094 0.074 0.000 1.049 375 V CA 2.349 64.683 62.300 0.056 0.000 1.024 375 V CB -0.896 30.948 31.823 0.035 0.000 0.648 375 V HN 0.536 nan 8.190 nan 0.000 0.447 376 R N -0.759 119.781 120.500 0.067 0.000 2.105 376 R HA -0.211 4.127 4.340 -0.004 0.000 0.239 376 R C 2.230 178.603 176.300 0.123 0.000 1.135 376 R CA 1.961 58.114 56.100 0.090 0.000 0.967 376 R CB -0.457 29.882 30.300 0.064 0.000 0.861 376 R HN 0.415 nan 8.270 nan 0.000 0.442 377 M N 0.870 120.519 119.600 0.082 0.000 2.156 377 M HA -0.125 4.353 4.480 -0.004 0.000 0.264 377 M C 1.866 178.203 176.300 0.061 0.000 1.067 377 M CA 1.722 57.059 55.300 0.061 0.000 1.131 377 M CB -0.085 32.536 32.600 0.035 0.000 1.368 377 M HN 0.030 nan 8.290 nan 0.000 0.416 378 Q N -1.371 118.471 119.800 0.070 0.000 2.124 378 Q HA -0.258 4.080 4.340 -0.004 0.000 0.202 378 Q C 2.118 178.165 176.000 0.079 0.000 0.977 378 Q CA 2.009 57.849 55.803 0.062 0.000 0.850 378 Q CB -0.513 28.261 28.738 0.060 0.000 0.901 378 Q HN 0.736 nan 8.270 nan 0.000 0.429 379 H N 0.703 119.787 119.070 0.024 0.000 2.293 379 H HA -0.102 4.452 4.556 -0.004 0.000 0.300 379 H C 1.904 177.247 175.328 0.026 0.000 1.082 379 H CA 1.688 57.753 56.048 0.028 0.000 1.308 379 H CB -0.237 29.543 29.762 0.031 0.000 1.375 379 H HN 0.104 nan 8.280 nan 0.000 0.495 380 L N -0.274 120.941 121.223 -0.014 0.000 2.017 380 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 380 L C 2.595 179.418 176.870 -0.078 0.000 1.073 380 L CA 1.529 56.327 54.840 -0.070 0.000 0.745 380 L CB -0.408 41.665 42.059 0.024 0.000 0.894 380 L HN 0.369 nan 8.230 nan 0.000 0.432 381 I N -0.238 120.312 120.570 -0.034 0.000 2.202 381 I HA -0.266 3.902 4.170 -0.004 0.000 0.242 381 I C 2.832 178.928 176.117 -0.035 0.000 1.091 381 I CA 1.145 62.431 61.300 -0.025 0.000 1.368 381 I CB -0.530 37.467 38.000 -0.005 0.000 1.058 381 I HN 0.186 nan 8.210 nan 0.000 0.410 382 A N 0.766 123.561 122.820 -0.042 0.000 1.908 382 A HA -0.270 4.048 4.320 -0.004 0.000 0.218 382 A C 2.435 179.987 177.584 -0.053 0.000 1.181 382 A CA 1.975 53.992 52.037 -0.033 0.000 0.627 382 A CB -0.697 18.293 19.000 -0.017 0.000 0.818 382 A HN 0.343 nan 8.150 nan 0.000 0.445 383 R N -0.547 119.880 120.500 -0.122 0.000 2.081 383 R HA -0.127 4.211 4.340 -0.004 0.000 0.235 383 R C 2.045 178.313 176.300 -0.053 0.000 1.131 383 R CA 1.511 57.540 56.100 -0.119 0.000 0.960 383 R CB -0.147 30.018 30.300 -0.225 0.000 0.856 383 R HN 0.543 nan 8.270 nan 0.000 0.436 384 E N 0.130 120.303 120.200 -0.046 0.000 2.047 384 E HA -0.166 4.181 4.350 -0.004 0.000 0.191 384 E C 1.926 178.531 176.600 0.008 0.000 0.987 384 E CA 1.284 57.674 56.400 -0.016 0.000 0.799 384 E CB -0.250 29.439 29.700 -0.019 0.000 0.752 384 E HN 0.439 nan 8.360 nan 0.000 0.449 385 A N 1.536 124.360 122.820 0.008 0.000 1.902 385 A HA -0.225 4.093 4.320 -0.004 0.000 0.217 385 A C 2.050 179.664 177.584 0.051 0.000 1.181 385 A CA 1.663 53.717 52.037 0.028 0.000 0.623 385 A CB -0.513 18.499 19.000 0.021 0.000 0.818 385 A HN 0.206 nan 8.150 nan 0.000 0.443 386 E N -0.261 119.968 120.200 0.048 0.000 2.085 386 E HA -0.132 4.216 4.350 -0.004 0.000 0.194 386 E C 2.268 178.958 176.600 0.151 0.000 0.994 386 E CA 1.073 57.524 56.400 0.085 0.000 0.801 386 E CB -0.303 29.436 29.700 0.065 0.000 0.743 386 E HN 0.629 nan 8.360 nan 0.000 0.453 387 A N 1.142 124.034 122.820 0.120 0.000 1.972 387 A HA -0.075 4.243 4.320 -0.004 0.000 0.219 387 A C 2.261 179.960 177.584 0.192 0.000 1.169 387 A CA 1.548 53.679 52.037 0.157 0.000 0.635 387 A CB -0.434 18.617 19.000 0.085 0.000 0.810 387 A HN 0.280 nan 8.150 nan 0.000 0.446 388 A N -0.777 122.126 122.820 0.138 0.000 2.238 388 A HA 0.357 4.675 4.320 -0.004 0.000 0.208 388 A C 0.824 178.571 177.584 0.271 0.000 1.177 388 A CA -0.240 51.891 52.037 0.157 0.000 0.804 388 A CB -0.489 18.553 19.000 0.070 0.000 0.823 388 A HN 0.470 nan 8.150 nan 0.000 0.482 389 I N -0.315 120.333 120.570 0.129 0.000 2.692 389 I HA -0.088 4.080 4.170 -0.004 0.000 0.284 389 I C 0.339 176.400 176.117 -0.093 0.000 1.159 389 I CA -0.009 61.255 61.300 -0.059 0.000 1.423 389 I CB 0.395 38.161 38.000 -0.390 0.000 1.380 389 I HN 0.333 nan 8.210 nan 0.000 0.580 390 Y N 6.435 126.543 120.300 -0.321 0.000 2.724 390 Y HA 0.156 4.704 4.550 -0.003 0.000 0.332 390 Y C 1.088 176.844 175.900 -0.240 0.000 1.276 390 Y CA -0.669 57.134 58.100 -0.496 0.000 1.597 390 Y CB -0.673 37.489 38.460 -0.498 0.000 1.584 390 Y HN 0.504 nan 8.280 nan 0.000 0.478 391 H N 1.500 120.506 119.070 -0.107 0.000 2.422 391 H HA -0.189 4.364 4.556 -0.004 0.000 0.298 391 H C 1.997 177.109 175.328 -0.360 0.000 1.098 391 H CA 1.932 57.893 56.048 -0.144 0.000 1.315 391 H CB 0.070 29.787 29.762 -0.075 0.000 1.382 391 H HN 0.582 nan 8.280 nan 0.000 0.523 392 L N 0.722 121.675 121.223 -0.451 0.000 1.990 392 L HA -0.283 4.055 4.340 -0.004 0.000 0.213 392 L C 2.411 179.000 176.870 -0.468 0.000 1.072 392 L CA 1.985 56.518 54.840 -0.510 0.000 0.755 392 L CB -0.523 41.196 42.059 -0.568 0.000 0.889 392 L HN 0.328 nan 8.230 nan 0.000 0.432 393 Q N -1.467 117.893 119.800 -0.734 0.000 2.096 393 Q HA -0.185 4.153 4.340 -0.004 0.000 0.197 393 Q C 2.224 178.130 176.000 -0.157 0.000 0.964 393 Q CA 1.447 57.032 55.803 -0.363 0.000 0.838 393 Q CB -0.187 28.406 28.738 -0.241 0.000 0.906 393 Q HN 0.504 nan 8.270 nan 0.000 0.444 394 L N 0.323 121.475 121.223 -0.119 0.000 1.989 394 L HA -0.149 4.189 4.340 -0.004 0.000 0.211 394 L C 2.025 178.969 176.870 0.124 0.000 1.071 394 L CA 1.900 56.747 54.840 0.012 0.000 0.749 394 L CB -0.939 41.139 42.059 0.032 0.000 0.890 394 L HN 0.400 nan 8.230 nan 0.000 0.431 395 F N 0.388 120.332 119.950 -0.010 0.000 2.134 395 F HA -0.222 4.303 4.527 -0.003 0.000 0.299 395 F C 2.489 178.308 175.800 0.031 0.000 1.097 395 F CA 2.053 60.098 58.000 0.074 0.000 1.264 395 F CB -0.385 38.640 39.000 0.041 0.000 1.001 395 F HN 0.277 nan 8.300 nan 0.000 0.479 396 E N 0.659 120.791 120.200 -0.113 0.000 2.058 396 E HA -0.287 4.061 4.350 -0.004 0.000 0.194 396 E C 1.816 178.332 176.600 -0.140 0.000 0.997 396 E CA 1.841 58.124 56.400 -0.196 0.000 0.801 396 E CB -1.044 28.574 29.700 -0.136 0.000 0.746 396 E HN 0.728 nan 8.360 nan 0.000 0.450 397 E N -0.272 119.885 120.200 -0.072 0.000 2.107 397 E HA -0.005 4.343 4.350 -0.004 0.000 0.191 397 E C 2.394 178.984 176.600 -0.016 0.000 0.982 397 E CA 0.870 57.245 56.400 -0.042 0.000 0.809 397 E CB -0.129 29.554 29.700 -0.029 0.000 0.756 397 E HN 0.502 nan 8.360 nan 0.000 0.459 398 L N 0.510 121.747 121.223 0.023 0.000 2.027 398 L HA -0.168 4.169 4.340 -0.004 0.000 0.206 398 L C 2.587 179.519 176.870 0.104 0.000 1.074 398 L CA 1.184 56.072 54.840 0.080 0.000 0.745 398 L CB -0.312 41.859 42.059 0.187 0.000 0.898 398 L HN 0.024 nan 8.230 nan 0.000 0.433 399 R N -0.803 119.697 120.500 0.000 0.000 2.081 399 R HA -0.147 4.191 4.340 -0.004 0.000 0.235 399 R C 2.666 178.938 176.300 -0.046 0.000 1.131 399 R CA 1.366 57.422 56.100 -0.073 0.000 0.960 399 R CB -0.320 29.746 30.300 -0.390 0.000 0.856 399 R HN 0.128 nan 8.270 nan 0.000 0.436 400 R N -0.163 120.298 120.500 -0.065 0.000 2.066 400 R HA -0.000 4.337 4.340 -0.004 0.000 0.232 400 R C 2.463 178.755 176.300 -0.014 0.000 1.131 400 R CA 1.459 57.532 56.100 -0.044 0.000 0.955 400 R CB -1.489 28.781 30.300 -0.050 0.000 0.851 400 R HN 0.413 nan 8.270 nan 0.000 0.432 401 L N -0.272 120.949 121.223 -0.003 0.000 2.552 401 L HA 0.615 4.952 4.340 -0.004 0.000 0.227 401 L C 1.479 178.362 176.870 0.021 0.000 1.146 401 L CA 1.238 56.081 54.840 0.006 0.000 0.858 401 L CB -1.559 40.501 42.059 0.002 0.000 0.969 401 L HN 0.448 nan 8.230 nan 0.000 0.451 402 A N 0.456 123.303 122.820 0.046 0.000 2.320 402 A HA 0.618 4.936 4.320 -0.004 0.000 0.287 402 A C -2.004 175.615 177.584 0.059 0.000 1.181 402 A CA -1.236 50.846 52.037 0.076 0.000 0.831 402 A CB -0.561 18.555 19.000 0.194 0.000 1.102 402 A HN 0.390 nan 8.150 nan 0.000 0.513 403 P HA 0.280 nan 4.420 nan 0.000 0.268 403 P C 0.074 177.400 177.300 0.044 0.000 1.204 403 P CA 0.250 63.372 63.100 0.037 0.000 0.768 403 P CB 0.364 32.084 31.700 0.033 0.000 0.842 404 I N 2.339 122.924 120.570 0.026 0.000 2.379 404 I HA 0.440 4.608 4.170 -0.004 0.000 0.290 404 I C 0.955 177.085 176.117 0.021 0.000 1.063 404 I CA -0.051 61.261 61.300 0.020 0.000 1.351 404 I CB -0.510 37.493 38.000 0.005 0.000 1.410 404 I HN 0.521 nan 8.210 nan 0.000 0.505 405 T N 1.350 115.919 114.554 0.026 0.000 2.887 405 T HA 0.728 5.076 4.350 -0.004 0.000 0.292 405 T C 0.887 175.599 174.700 0.019 0.000 1.087 405 T CA 0.168 62.282 62.100 0.025 0.000 1.009 405 T CB 1.143 70.032 68.868 0.035 0.000 1.203 405 T HN 1.540 nan 8.240 nan 0.000 0.518 406 S N -0.485 115.224 115.700 0.016 0.000 2.671 406 S HA 0.225 4.692 4.470 -0.004 0.000 0.220 406 S C 0.556 175.164 174.600 0.014 0.000 0.951 406 S CA -0.317 57.889 58.200 0.011 0.000 0.932 406 S CB -0.455 62.750 63.200 0.008 0.000 0.777 406 S HN 0.733 nan 8.310 nan 0.000 0.508 407 D N 1.844 122.258 120.400 0.023 0.000 2.336 407 D HA 0.245 4.883 4.640 -0.004 0.000 0.249 407 D C -1.750 174.566 176.300 0.026 0.000 1.213 407 D CA -1.943 52.073 54.000 0.027 0.000 0.870 407 D CB 1.602 42.425 40.800 0.038 0.000 1.076 407 D HN 0.002 nan 8.370 nan 0.000 0.483 408 P HA -0.126 nan 4.420 nan 0.000 0.218 408 P C 1.323 178.638 177.300 0.024 0.000 1.148 408 P CA 1.324 64.433 63.100 0.015 0.000 0.822 408 P CB 0.082 31.789 31.700 0.012 0.000 0.784 409 T N -3.138 111.436 114.554 0.034 0.000 2.857 409 T HA -0.065 4.283 4.350 -0.004 0.000 0.266 409 T C 1.708 176.444 174.700 0.059 0.000 1.048 409 T CA 0.782 62.907 62.100 0.042 0.000 1.139 409 T CB -0.686 68.205 68.868 0.039 0.000 0.874 409 T HN 0.018 nan 8.240 nan 0.000 0.455 410 E N 1.875 122.119 120.200 0.072 0.000 2.051 410 E HA -0.050 4.298 4.350 -0.004 0.000 0.192 410 E C 2.660 179.303 176.600 0.072 0.000 0.991 410 E CA 1.432 57.901 56.400 0.115 0.000 0.799 410 E CB -0.684 29.089 29.700 0.122 0.000 0.748 410 E HN 0.682 nan 8.360 nan 0.000 0.449 411 A N 0.871 123.711 122.820 0.033 0.000 1.902 411 A HA -0.152 4.166 4.320 -0.004 0.000 0.217 411 A C 2.458 180.036 177.584 -0.011 0.000 1.181 411 A CA 2.091 54.126 52.037 -0.003 0.000 0.623 411 A CB -0.875 18.123 19.000 -0.004 0.000 0.818 411 A HN 0.242 nan 8.150 nan 0.000 0.443 412 T N 0.370 114.928 114.554 0.006 0.000 2.746 412 T HA -0.012 4.336 4.350 -0.004 0.000 0.267 412 T C 2.209 176.913 174.700 0.007 0.000 1.039 412 T CA 1.534 63.638 62.100 0.006 0.000 1.142 412 T CB -0.445 68.435 68.868 0.020 0.000 0.866 412 T HN 0.596 nan 8.240 nan 0.000 0.444 413 A N 0.869 123.706 122.820 0.030 0.000 1.858 413 A HA -0.036 4.282 4.320 -0.004 0.000 0.216 413 A C 2.580 180.155 177.584 -0.016 0.000 1.190 413 A CA 1.467 53.536 52.037 0.054 0.000 0.617 413 A CB -1.213 17.880 19.000 0.156 0.000 0.827 413 A HN 0.323 nan 8.150 nan 0.000 0.443 414 V N 0.127 119.954 119.914 -0.145 0.000 2.407 414 V HA -0.131 3.986 4.120 -0.004 0.000 0.248 414 V C 2.500 178.557 176.094 -0.062 0.000 1.055 414 V CA 2.425 64.537 62.300 -0.312 0.000 1.049 414 V CB -0.968 30.536 31.823 -0.532 0.000 0.662 414 V HN 0.587 nan 8.190 nan 0.000 0.455 415 G N -0.812 107.963 108.800 -0.043 0.000 2.440 415 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.218 415 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.218 415 G C 1.769 176.659 174.900 -0.016 0.000 1.154 415 G CA 1.063 46.157 45.100 -0.010 0.000 0.767 415 G HN 0.717 nan 8.290 nan 0.000 0.552 416 A N 0.050 122.851 122.820 -0.032 0.000 1.902 416 A HA 0.087 4.405 4.320 -0.004 0.000 0.217 416 A C 2.619 180.133 177.584 -0.116 0.000 1.181 416 A CA 1.836 53.840 52.037 -0.056 0.000 0.623 416 A CB -0.649 18.329 19.000 -0.038 0.000 0.818 416 A HN 0.261 nan 8.150 nan 0.000 0.443 417 V N 0.076 119.912 119.914 -0.130 0.000 2.295 417 V HA -0.262 3.856 4.120 -0.004 0.000 0.246 417 V C 2.613 178.487 176.094 -0.366 0.000 1.049 417 V CA 2.493 64.607 62.300 -0.309 0.000 1.024 417 V CB -0.745 30.936 31.823 -0.237 0.000 0.648 417 V HN 0.742 nan 8.190 nan 0.000 0.447 418 E N 0.874 121.038 120.200 -0.060 0.000 2.058 418 E HA -0.211 4.137 4.350 -0.004 0.000 0.194 418 E C 2.139 178.761 176.600 0.037 0.000 0.997 418 E CA 1.826 58.298 56.400 0.121 0.000 0.801 418 E CB -0.582 29.265 29.700 0.244 0.000 0.746 418 E HN 0.496 nan 8.360 nan 0.000 0.450 419 A N 0.313 123.121 122.820 -0.021 0.000 1.940 419 A HA -0.241 4.076 4.320 -0.004 0.000 0.219 419 A C 2.420 179.952 177.584 -0.087 0.000 1.176 419 A CA 2.605 54.619 52.037 -0.038 0.000 0.631 419 A CB -1.152 17.822 19.000 -0.045 0.000 0.814 419 A HN 0.469 nan 8.150 nan 0.000 0.446 420 S N -1.114 114.470 115.700 -0.194 0.000 2.382 420 S HA -0.127 4.341 4.470 -0.004 0.000 0.228 420 S C 1.707 176.147 174.600 -0.267 0.000 1.027 420 S CA 1.432 59.466 58.200 -0.277 0.000 0.991 420 S CB -0.723 62.226 63.200 -0.419 0.000 0.823 420 S HN 0.339 nan 8.310 nan 0.000 0.469 421 F N 2.345 122.188 119.950 -0.179 0.000 2.146 421 F HA 0.199 4.723 4.527 -0.004 0.000 0.298 421 F C 2.541 178.287 175.800 -0.091 0.000 1.096 421 F CA 1.094 58.996 58.000 -0.164 0.000 1.275 421 F CB -0.730 38.147 39.000 -0.206 0.000 1.008 421 F HN 0.206 nan 8.300 nan 0.000 0.480 422 K N 0.760 121.227 120.400 0.112 0.000 2.057 422 K HA -0.158 4.160 4.320 -0.004 0.000 0.207 422 K C 1.800 178.418 176.600 0.030 0.000 1.049 422 K CA 1.883 58.208 56.287 0.064 0.000 0.931 422 K CB -0.641 31.886 32.500 0.044 0.000 0.714 422 K HN 0.411 nan 8.250 nan 0.000 0.440 423 C N -2.019 117.281 119.300 0.001 0.000 2.974 423 C HA 0.427 4.884 4.460 -0.004 0.000 0.282 423 C C 0.757 175.734 174.990 -0.022 0.000 1.292 423 C CA -0.806 58.203 59.018 -0.014 0.000 1.710 423 C CB -1.863 25.859 27.740 -0.031 0.000 2.036 423 C HN 0.533 nan 8.230 nan 0.000 0.629 424 C N 3.839 123.129 119.300 -0.016 0.000 3.727 424 C HA -0.101 4.357 4.460 -0.004 0.000 0.293 424 C C 1.015 175.972 174.990 -0.056 0.000 1.339 424 C CA 0.739 59.742 59.018 -0.025 0.000 2.150 424 C CB -3.021 24.724 27.740 0.008 0.000 1.383 424 C HN 1.068 nan 8.230 nan 0.000 0.614 425 S N 1.104 116.746 115.700 -0.098 0.000 2.579 425 S HA 0.456 4.924 4.470 -0.004 0.000 0.275 425 S C 1.442 175.992 174.600 -0.083 0.000 1.345 425 S CA 0.309 58.446 58.200 -0.106 0.000 1.031 425 S CB 1.599 64.717 63.200 -0.137 0.000 0.892 425 S HN 1.470 nan 8.310 nan 0.000 0.529 426 G N 0.691 109.448 108.800 -0.072 0.000 2.484 426 G HA2 0.431 4.389 3.960 -0.004 0.000 0.218 426 G HA3 0.431 4.389 3.960 -0.004 0.000 0.218 426 G C 0.373 175.346 174.900 0.122 0.000 1.130 426 G CA 0.380 45.519 45.100 0.064 0.000 0.784 426 G HN 1.467 nan 8.290 nan 0.000 0.543 427 A N -1.111 121.693 122.820 -0.026 0.000 2.583 427 A HA 0.599 4.917 4.320 -0.004 0.000 0.292 427 A C -1.589 175.955 177.584 -0.066 0.000 1.045 427 A CA -0.734 51.308 52.037 0.009 0.000 0.672 427 A CB 0.430 19.550 19.000 0.199 0.000 1.283 427 A HN 0.132 nan 8.150 nan 0.000 0.419 428 I N 1.852 122.393 120.570 -0.048 0.000 2.330 428 I HA 0.326 4.494 4.170 -0.004 0.000 0.286 428 I C -0.685 175.433 176.117 0.002 0.000 1.025 428 I CA -0.214 61.056 61.300 -0.049 0.000 1.197 428 I CB 0.995 38.954 38.000 -0.068 0.000 1.358 428 I HN 0.444 nan 8.210 nan 0.000 0.467 429 I N 7.090 127.663 120.570 0.004 0.000 2.352 429 I HA 0.264 4.431 4.170 -0.004 0.000 0.290 429 I C -0.335 175.798 176.117 0.027 0.000 1.036 429 I CA -0.504 60.818 61.300 0.035 0.000 1.336 429 I CB 1.184 39.204 38.000 0.032 0.000 1.407 429 I HN 0.207 nan 8.210 nan 0.000 0.497 430 V N 7.512 127.448 119.914 0.037 0.000 2.444 430 V HA 0.364 4.482 4.120 -0.004 0.000 0.294 430 V C 0.010 176.125 176.094 0.034 0.000 1.022 430 V CA -0.650 61.666 62.300 0.027 0.000 0.850 430 V CB 1.757 33.587 31.823 0.011 0.000 0.992 430 V HN 0.474 nan 8.190 nan 0.000 0.426 431 L N 4.155 125.400 121.223 0.038 0.000 2.281 431 L HA 0.652 4.990 4.340 -0.004 0.000 0.285 431 L C 0.217 177.109 176.870 0.036 0.000 1.074 431 L CA 0.267 55.134 54.840 0.045 0.000 0.817 431 L CB 1.333 43.419 42.059 0.046 0.000 1.168 431 L HN 0.733 nan 8.230 nan 0.000 0.434 432 T N 1.323 115.892 114.554 0.024 0.000 3.032 432 T HA 0.185 4.533 4.350 -0.004 0.000 0.312 432 T C 0.485 175.185 174.700 -0.000 0.000 1.078 432 T CA -0.525 61.571 62.100 -0.006 0.000 1.028 432 T CB 1.785 70.615 68.868 -0.065 0.000 1.091 432 T HN 0.477 nan 8.240 nan 0.000 0.457 433 K N 1.892 122.292 120.400 0.001 0.000 2.078 433 K HA 0.075 4.393 4.320 -0.004 0.000 0.203 433 K C 2.607 179.203 176.600 -0.007 0.000 1.043 433 K CA 1.442 57.734 56.287 0.008 0.000 0.960 433 K CB -0.697 31.815 32.500 0.019 0.000 0.761 433 K HN 0.834 nan 8.250 nan 0.000 0.448 434 S N -0.985 114.698 115.700 -0.028 0.000 2.524 434 S HA 0.242 4.710 4.470 -0.004 0.000 0.216 434 S C 1.722 176.268 174.600 -0.089 0.000 0.987 434 S CA 0.919 59.101 58.200 -0.029 0.000 0.909 434 S CB 0.374 63.563 63.200 -0.018 0.000 0.781 434 S HN 0.751 nan 8.310 nan 0.000 0.521 435 G N 2.105 110.792 108.800 -0.189 0.000 2.241 435 G HA2 -0.384 3.574 3.960 -0.004 0.000 0.244 435 G HA3 -0.384 3.574 3.960 -0.004 0.000 0.244 435 G C 0.965 175.314 174.900 -0.917 0.000 0.998 435 G CA 0.487 45.314 45.100 -0.454 0.000 0.621 435 G HN 0.586 nan 8.290 nan 0.000 0.519 436 R N 1.099 121.274 120.500 -0.541 0.000 2.096 436 R HA -0.091 4.247 4.340 -0.004 0.000 0.240 436 R C 2.637 178.759 176.300 -0.296 0.000 1.139 436 R CA 2.581 58.453 56.100 -0.381 0.000 0.952 436 R CB -0.557 29.675 30.300 -0.114 0.000 0.854 436 R HN 0.419 nan 8.270 nan 0.000 0.436 437 S N 0.237 115.818 115.700 -0.198 0.000 2.365 437 S HA -0.192 4.276 4.470 -0.004 0.000 0.225 437 S C 1.983 176.518 174.600 -0.108 0.000 1.039 437 S CA 1.378 59.519 58.200 -0.099 0.000 1.033 437 S CB -0.328 62.841 63.200 -0.051 0.000 0.887 437 S HN 0.618 nan 8.310 nan 0.000 0.447 438 A N 1.169 123.877 122.820 -0.187 0.000 1.930 438 A HA -0.129 4.189 4.320 -0.004 0.000 0.217 438 A C 1.674 179.190 177.584 -0.113 0.000 1.175 438 A CA 1.482 53.442 52.037 -0.127 0.000 0.627 438 A CB -0.922 18.009 19.000 -0.115 0.000 0.815 438 A HN 0.716 nan 8.150 nan 0.000 0.443 439 H N -0.789 118.096 119.070 -0.308 0.000 2.353 439 H HA -0.137 4.416 4.556 -0.004 0.000 0.300 439 H C 2.295 177.501 175.328 -0.204 0.000 1.090 439 H CA 1.342 57.062 56.048 -0.547 0.000 1.327 439 H CB -0.031 29.226 29.762 -0.840 0.000 1.383 439 H HN 0.584 nan 8.280 nan 0.000 0.508 440 Q N 0.421 120.226 119.800 0.008 0.000 2.124 440 Q HA -0.107 4.231 4.340 -0.004 0.000 0.202 440 Q C 2.534 178.633 176.000 0.165 0.000 0.977 440 Q CA 1.323 57.173 55.803 0.077 0.000 0.850 440 Q CB 0.159 28.948 28.738 0.086 0.000 0.901 440 Q HN 0.301 nan 8.270 nan 0.000 0.429 441 V N 0.674 120.665 119.914 0.128 0.000 2.358 441 V HA -0.229 3.889 4.120 -0.004 0.000 0.246 441 V C 2.227 178.424 176.094 0.172 0.000 1.047 441 V CA 1.690 64.092 62.300 0.169 0.000 1.035 441 V CB -0.890 30.977 31.823 0.074 0.000 0.658 441 V HN 0.371 nan 8.190 nan 0.000 0.452 442 A N 1.408 124.298 122.820 0.117 0.000 1.933 442 A HA -0.242 4.076 4.320 -0.004 0.000 0.218 442 A C 2.345 180.012 177.584 0.139 0.000 1.175 442 A CA 1.926 54.047 52.037 0.139 0.000 0.628 442 A CB -0.574 18.537 19.000 0.184 0.000 0.814 442 A HN 0.693 nan 8.150 nan 0.000 0.444 443 R N -2.068 118.476 120.500 0.073 0.000 2.237 443 R HA -0.099 4.239 4.340 -0.004 0.000 0.219 443 R C 0.837 177.049 176.300 -0.146 0.000 1.080 443 R CA 1.534 57.602 56.100 -0.053 0.000 0.995 443 R CB -0.514 29.684 30.300 -0.169 0.000 0.875 443 R HN 0.498 nan 8.270 nan 0.000 0.462 444 Y N 0.870 121.280 120.300 0.182 0.000 2.466 444 Y HA 0.301 4.849 4.550 -0.003 0.000 0.272 444 Y C 0.091 176.162 175.900 0.285 0.000 1.169 444 Y CA -0.413 57.855 58.100 0.280 0.000 1.285 444 Y CB 0.438 39.117 38.460 0.364 0.000 1.078 444 Y HN -0.073 nan 8.280 nan 0.000 0.523 445 R N -0.362 120.308 120.500 0.284 0.000 3.209 445 R HA -0.145 4.192 4.340 -0.004 0.000 0.252 445 R C -2.905 173.541 176.300 0.242 0.000 0.958 445 R CA 0.237 56.488 56.100 0.252 0.000 0.651 445 R CB -2.208 28.253 30.300 0.268 0.000 1.142 445 R HN 0.285 nan 8.270 nan 0.000 0.441 446 P HA 0.002 nan 4.420 nan 0.000 0.269 446 P C 0.753 177.916 177.300 -0.228 0.000 1.215 446 P CA -0.138 62.754 63.100 -0.346 0.000 0.780 446 P CB 0.586 32.051 31.700 -0.392 0.000 0.898 447 R N 2.200 122.408 120.500 -0.488 0.000 2.073 447 R HA 0.003 4.341 4.340 -0.004 0.000 0.229 447 R C 0.804 176.965 176.300 -0.232 0.000 1.120 447 R CA 0.769 56.642 56.100 -0.379 0.000 0.967 447 R CB -0.560 29.456 30.300 -0.473 0.000 0.862 447 R HN 0.622 nan 8.270 nan 0.000 0.436 448 A N 2.617 125.258 122.820 -0.298 0.000 2.511 448 A HA 0.240 4.557 4.320 -0.004 0.000 0.242 448 A C -2.219 175.272 177.584 -0.155 0.000 1.069 448 A CA -1.262 50.652 52.037 -0.205 0.000 0.763 448 A CB -0.023 18.846 19.000 -0.218 0.000 1.001 448 A HN 0.249 nan 8.150 nan 0.000 0.498 449 P HA 0.197 nan 4.420 nan 0.000 0.268 449 P C -0.712 176.560 177.300 -0.046 0.000 1.205 449 P CA 0.295 63.309 63.100 -0.143 0.000 0.771 449 P CB 0.332 31.819 31.700 -0.356 0.000 0.858 450 I N 3.714 124.293 120.570 0.016 0.000 2.307 450 I HA 0.261 4.428 4.170 -0.004 0.000 0.287 450 I C 0.500 176.693 176.117 0.127 0.000 1.054 450 I CA -0.478 60.854 61.300 0.054 0.000 1.218 450 I CB 0.112 38.143 38.000 0.053 0.000 1.398 450 I HN 0.122 nan 8.210 nan 0.000 0.475 451 I N 6.203 126.861 120.570 0.148 0.000 2.347 451 I HA 0.251 4.419 4.170 -0.004 0.000 0.294 451 I C 0.742 176.940 176.117 0.135 0.000 1.090 451 I CA -0.040 61.389 61.300 0.215 0.000 1.314 451 I CB 0.635 38.780 38.000 0.242 0.000 1.423 451 I HN 0.581 nan 8.210 nan 0.000 0.503 452 A N 7.295 130.182 122.820 0.113 0.000 2.279 452 A HA 0.547 4.864 4.320 -0.004 0.000 0.306 452 A C -0.214 177.415 177.584 0.076 0.000 1.300 452 A CA -0.414 51.660 52.037 0.062 0.000 0.925 452 A CB 0.366 19.379 19.000 0.022 0.000 1.152 452 A HN 0.475 nan 8.150 nan 0.000 0.544 453 V N 3.173 123.142 119.914 0.092 0.000 2.364 453 V HA 0.552 4.669 4.120 -0.004 0.000 0.272 453 V C 0.585 176.745 176.094 0.110 0.000 1.036 453 V CA 0.019 62.406 62.300 0.145 0.000 0.880 453 V CB 0.973 32.906 31.823 0.184 0.000 0.991 453 V HN 0.929 nan 8.190 nan 0.000 0.460 454 T N 4.452 119.075 114.554 0.114 0.000 2.903 454 T HA 0.432 4.780 4.350 -0.004 0.000 0.299 454 T C 0.655 175.399 174.700 0.072 0.000 1.093 454 T CA -0.642 61.502 62.100 0.073 0.000 1.002 454 T CB 1.733 70.629 68.868 0.046 0.000 1.127 454 T HN 0.639 nan 8.240 nan 0.000 0.488 455 R N 1.491 122.017 120.500 0.043 0.000 2.312 455 R HA 0.189 4.527 4.340 -0.004 0.000 0.205 455 R C 0.398 176.713 176.300 0.024 0.000 0.904 455 R CA -0.164 55.949 56.100 0.022 0.000 1.052 455 R CB 0.191 30.494 30.300 0.006 0.000 1.014 455 R HN 0.380 nan 8.270 nan 0.000 0.503 456 N N 1.694 120.413 118.700 0.032 0.000 2.420 456 N HA 0.076 4.814 4.740 -0.004 0.000 0.249 456 N C -2.089 173.447 175.510 0.044 0.000 1.033 456 N CA -2.006 51.062 53.050 0.031 0.000 0.944 456 N CB 1.713 40.217 38.487 0.028 0.000 1.113 456 N HN -0.169 nan 8.380 nan 0.000 0.502 457 P HA -0.156 nan 4.420 nan 0.000 0.215 457 P C 1.188 178.527 177.300 0.066 0.000 1.153 457 P CA 1.198 64.338 63.100 0.067 0.000 0.853 457 P CB 0.381 32.115 31.700 0.057 0.000 0.788 458 Q N -0.879 118.952 119.800 0.051 0.000 2.119 458 Q HA -0.119 4.218 4.340 -0.004 0.000 0.201 458 Q C 1.843 177.880 176.000 0.062 0.000 0.972 458 Q CA 1.809 57.643 55.803 0.052 0.000 0.847 458 Q CB -0.567 28.195 28.738 0.040 0.000 0.903 458 Q HN 0.122 nan 8.270 nan 0.000 0.433 459 T N 0.660 115.249 114.554 0.057 0.000 2.684 459 T HA -0.191 4.157 4.350 -0.004 0.000 0.267 459 T C 1.761 176.493 174.700 0.053 0.000 1.036 459 T CA 1.434 63.572 62.100 0.062 0.000 1.148 459 T CB -0.433 68.456 68.868 0.035 0.000 0.863 459 T HN 0.488 nan 8.240 nan 0.000 0.436 460 A N 1.615 124.456 122.820 0.036 0.000 1.908 460 A HA -0.148 4.170 4.320 -0.004 0.000 0.218 460 A C 2.385 179.940 177.584 -0.048 0.000 1.181 460 A CA 1.526 53.561 52.037 -0.005 0.000 0.627 460 A CB -0.460 18.565 19.000 0.042 0.000 0.818 460 A HN 0.440 nan 8.150 nan 0.000 0.445 461 R N -0.849 119.673 120.500 0.036 0.000 2.073 461 R HA -0.078 4.260 4.340 -0.004 0.000 0.229 461 R C 2.359 178.730 176.300 0.118 0.000 1.120 461 R CA 1.485 57.641 56.100 0.094 0.000 0.967 461 R CB -0.311 30.049 30.300 0.101 0.000 0.862 461 R HN 0.663 nan 8.270 nan 0.000 0.436 462 Q N 0.138 120.001 119.800 0.105 0.000 2.297 462 Q HA 0.007 4.345 4.340 -0.004 0.000 0.204 462 Q C 2.025 178.137 176.000 0.187 0.000 0.962 462 Q CA 0.933 56.821 55.803 0.141 0.000 0.879 462 Q CB 0.050 28.873 28.738 0.143 0.000 0.947 462 Q HN 0.328 nan 8.270 nan 0.000 0.462 463 A N 0.798 123.703 122.820 0.142 0.000 2.024 463 A HA -0.227 4.091 4.320 -0.004 0.000 0.220 463 A C 1.490 179.168 177.584 0.156 0.000 1.164 463 A CA 1.248 53.395 52.037 0.183 0.000 0.643 463 A CB -0.621 18.398 19.000 0.030 0.000 0.806 463 A HN 0.379 nan 8.150 nan 0.000 0.451 464 H N -0.384 118.766 119.070 0.133 0.000 2.489 464 H HA -0.039 4.515 4.556 -0.004 0.000 0.295 464 H C 1.774 177.146 175.328 0.073 0.000 1.082 464 H CA 1.303 57.403 56.048 0.088 0.000 1.295 464 H CB -0.224 29.563 29.762 0.042 0.000 1.380 464 H HN 0.472 nan 8.280 nan 0.000 0.548 465 L N -0.187 121.129 121.223 0.155 0.000 2.362 465 L HA -0.130 4.208 4.340 -0.004 0.000 0.219 465 L C 0.108 176.833 176.870 -0.241 0.000 1.134 465 L CA 0.641 55.440 54.840 -0.069 0.000 0.807 465 L CB -0.174 41.763 42.059 -0.203 0.000 0.927 465 L HN 0.127 nan 8.230 nan 0.000 0.447 466 Y N -0.494 119.817 120.300 0.020 0.000 2.335 466 Y HA 0.360 4.908 4.550 -0.004 0.000 0.339 466 Y C 0.620 176.557 175.900 0.061 0.000 0.987 466 Y CA -1.261 56.850 58.100 0.019 0.000 1.140 466 Y CB 0.780 39.252 38.460 0.020 0.000 1.173 466 Y HN -0.098 nan 8.280 nan 0.000 0.486 467 R N 1.868 122.464 120.500 0.160 0.000 2.494 467 R HA 0.226 4.563 4.340 -0.004 0.000 0.291 467 R C 1.172 177.565 176.300 0.155 0.000 0.953 467 R CA 1.469 57.650 56.100 0.135 0.000 1.098 467 R CB -0.491 29.872 30.300 0.105 0.000 0.911 467 R HN 0.987 nan 8.270 nan 0.000 0.407 468 G N 3.757 112.637 108.800 0.132 0.000 2.241 468 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.244 468 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.244 468 G C 0.237 175.214 174.900 0.128 0.000 0.998 468 G CA 0.119 45.281 45.100 0.103 0.000 0.621 468 G HN 0.575 nan 8.290 nan 0.000 0.519 469 I N 1.213 121.883 120.570 0.167 0.000 2.396 469 I HA 0.408 4.575 4.170 -0.004 0.000 0.289 469 I C -0.113 176.116 176.117 0.188 0.000 1.056 469 I CA -0.451 60.944 61.300 0.158 0.000 1.365 469 I CB 0.633 38.723 38.000 0.149 0.000 1.407 469 I HN 0.098 nan 8.210 nan 0.000 0.509 470 F N 10.341 130.316 119.950 0.043 0.000 2.293 470 F HA 0.453 4.977 4.527 -0.004 0.000 0.370 470 F C -2.196 173.618 175.800 0.025 0.000 1.090 470 F CA -2.707 55.332 58.000 0.066 0.000 1.133 470 F CB 0.792 39.871 39.000 0.131 0.000 1.360 470 F HN 0.246 nan 8.300 nan 0.000 0.489 471 P HA 0.246 nan 4.420 nan 0.000 0.280 471 P C -1.254 175.912 177.300 -0.223 0.000 1.244 471 P CA -0.123 62.836 63.100 -0.235 0.000 0.784 471 P CB 1.766 33.254 31.700 -0.355 0.000 0.913 472 V N 1.787 121.692 119.914 -0.015 0.000 2.588 472 V HA 0.525 4.643 4.120 -0.004 0.000 0.304 472 V C -0.698 175.563 176.094 0.278 0.000 1.042 472 V CA -1.234 61.131 62.300 0.109 0.000 0.877 472 V CB 1.803 33.643 31.823 0.030 0.000 0.996 472 V HN 0.305 nan 8.190 nan 0.000 0.425 473 L N 5.737 127.178 121.223 0.363 0.000 2.257 473 L HA 0.625 4.963 4.340 -0.004 0.000 0.290 473 L C -0.001 176.998 176.870 0.215 0.000 1.044 473 L CA -0.019 54.985 54.840 0.273 0.000 0.810 473 L CB 0.686 42.899 42.059 0.257 0.000 1.193 473 L HN 1.078 nan 8.230 nan 0.000 0.425 474 C N 5.349 124.697 119.300 0.080 0.000 2.394 474 C HA 0.629 5.086 4.460 -0.004 0.000 0.362 474 C C 1.239 176.112 174.990 -0.196 0.000 1.268 474 C CA 0.146 59.009 59.018 -0.258 0.000 1.828 474 C CB -0.334 27.297 27.740 -0.183 0.000 2.442 474 C HN 0.997 nan 8.230 nan 0.000 0.549 475 K N 3.381 123.622 120.400 -0.266 0.000 2.358 475 K HA 0.215 4.532 4.320 -0.004 0.000 0.200 475 K C 0.311 176.815 176.600 -0.161 0.000 1.030 475 K CA 0.137 56.320 56.287 -0.175 0.000 1.097 475 K CB -0.184 32.215 32.500 -0.169 0.000 0.862 475 K HN 0.875 nan 8.250 nan 0.000 0.534 476 D N 1.986 122.264 120.400 -0.203 0.000 2.399 476 D HA 0.170 4.808 4.640 -0.004 0.000 0.241 476 D C -2.314 173.926 176.300 -0.100 0.000 1.133 476 D CA -1.512 52.398 54.000 -0.149 0.000 0.890 476 D CB 1.148 41.847 40.800 -0.168 0.000 1.201 476 D HN 0.127 nan 8.370 nan 0.000 0.432 477 P HA 0.014 nan 4.420 nan 0.000 0.270 477 P C -0.312 176.964 177.300 -0.041 0.000 1.223 477 P CA -0.431 62.639 63.100 -0.049 0.000 0.785 477 P CB 0.526 32.203 31.700 -0.039 0.000 0.923 478 V N 3.135 123.036 119.914 -0.022 0.000 2.585 478 V HA -0.006 4.111 4.120 -0.004 0.000 0.296 478 V C 0.802 176.893 176.094 -0.004 0.000 1.035 478 V CA 0.054 62.351 62.300 -0.005 0.000 1.084 478 V CB -0.094 31.740 31.823 0.018 0.000 0.953 478 V HN 0.457 nan 8.190 nan 0.000 0.483 479 Q N 3.432 123.228 119.800 -0.007 0.000 2.306 479 Q HA 0.297 4.635 4.340 -0.004 0.000 0.241 479 Q C 1.432 177.443 176.000 0.019 0.000 0.948 479 Q CA 0.469 56.267 55.803 -0.007 0.000 0.886 479 Q CB 0.626 29.348 28.738 -0.027 0.000 1.227 479 Q HN 0.891 nan 8.270 nan 0.000 0.457 480 E N 1.574 121.782 120.200 0.014 0.000 2.051 480 E HA 0.007 4.354 4.350 -0.004 0.000 0.192 480 E C 0.634 177.262 176.600 0.047 0.000 0.991 480 E CA 1.325 57.741 56.400 0.025 0.000 0.799 480 E CB -0.138 29.570 29.700 0.013 0.000 0.748 480 E HN 0.725 nan 8.360 nan 0.000 0.449 481 A N -0.878 121.963 122.820 0.035 0.000 2.354 481 A HA 0.444 4.762 4.320 -0.004 0.000 0.281 481 A C 0.544 178.175 177.584 0.079 0.000 1.174 481 A CA -0.019 52.050 52.037 0.053 0.000 0.828 481 A CB -0.162 18.848 19.000 0.016 0.000 1.099 481 A HN 0.618 nan 8.150 nan 0.000 0.516 482 W N 3.490 124.757 121.300 -0.054 0.000 2.358 482 W HA -0.155 4.502 4.660 -0.004 0.000 0.303 482 W C 1.956 178.435 176.519 -0.067 0.000 1.208 482 W CA 2.396 59.705 57.345 -0.060 0.000 1.274 482 W CB -0.059 29.356 29.460 -0.075 0.000 1.138 482 W HN 0.722 nan 8.180 nan 0.000 0.515 483 A N 0.609 123.363 122.820 -0.109 0.000 1.908 483 A HA -0.209 4.109 4.320 -0.004 0.000 0.218 483 A C 1.870 179.285 177.584 -0.282 0.000 1.181 483 A CA 3.106 54.967 52.037 -0.294 0.000 0.627 483 A CB -1.544 17.386 19.000 -0.117 0.000 0.818 483 A HN 0.419 nan 8.150 nan 0.000 0.445 484 E N -0.343 119.758 120.200 -0.164 0.000 2.150 484 E HA -0.208 4.140 4.350 -0.004 0.000 0.193 484 E C 1.617 178.124 176.600 -0.155 0.000 0.985 484 E CA 1.585 57.908 56.400 -0.128 0.000 0.814 484 E CB -0.863 28.796 29.700 -0.069 0.000 0.752 484 E HN 0.760 nan 8.360 nan 0.000 0.466 485 D N -0.691 119.590 120.400 -0.197 0.000 2.149 485 D HA -0.089 4.548 4.640 -0.004 0.000 0.201 485 D C 1.891 178.032 176.300 -0.264 0.000 0.972 485 D CA 1.185 55.072 54.000 -0.188 0.000 0.835 485 D CB 0.149 40.867 40.800 -0.138 0.000 0.966 485 D HN 0.255 nan 8.370 nan 0.000 0.476 486 V N 0.819 120.447 119.914 -0.477 0.000 2.261 486 V HA -0.226 3.892 4.120 -0.004 0.000 0.246 486 V C 1.820 177.771 176.094 -0.237 0.000 1.047 486 V CA 2.040 64.069 62.300 -0.450 0.000 1.015 486 V CB -0.535 30.837 31.823 -0.753 0.000 0.642 486 V HN 0.228 nan 8.190 nan 0.000 0.446 487 D N -0.227 120.045 120.400 -0.214 0.000 2.144 487 D HA -0.162 4.476 4.640 -0.004 0.000 0.199 487 D C 2.021 178.286 176.300 -0.058 0.000 0.984 487 D CA 1.138 55.068 54.000 -0.116 0.000 0.834 487 D CB -0.312 40.426 40.800 -0.104 0.000 0.955 487 D HN 0.401 nan 8.370 nan 0.000 0.465 488 L N 0.402 121.585 121.223 -0.066 0.000 2.017 488 L HA -0.182 4.156 4.340 -0.004 0.000 0.208 488 L C 2.387 179.277 176.870 0.034 0.000 1.073 488 L CA 1.429 56.254 54.840 -0.024 0.000 0.745 488 L CB 0.057 42.083 42.059 -0.055 0.000 0.894 488 L HN -0.096 nan 8.230 nan 0.000 0.432 489 R N -1.150 119.359 120.500 0.016 0.000 2.073 489 R HA -0.093 4.245 4.340 -0.004 0.000 0.229 489 R C 2.131 178.521 176.300 0.149 0.000 1.120 489 R CA 1.320 57.485 56.100 0.109 0.000 0.967 489 R CB -0.325 30.007 30.300 0.052 0.000 0.862 489 R HN 0.276 nan 8.270 nan 0.000 0.436 490 V N 1.905 121.852 119.914 0.054 0.000 2.295 490 V HA -0.274 3.844 4.120 -0.004 0.000 0.246 490 V C 1.822 177.962 176.094 0.076 0.000 1.049 490 V CA 1.751 64.078 62.300 0.045 0.000 1.024 490 V CB -0.497 31.320 31.823 -0.010 0.000 0.648 490 V HN 0.374 nan 8.190 nan 0.000 0.447 491 N N -0.504 118.242 118.700 0.077 0.000 2.223 491 N HA -0.154 4.583 4.740 -0.004 0.000 0.185 491 N C 1.734 177.339 175.510 0.160 0.000 1.016 491 N CA 1.353 54.459 53.050 0.093 0.000 0.863 491 N CB -0.340 38.187 38.487 0.066 0.000 0.983 491 N HN 0.507 nan 8.380 nan 0.000 0.429 492 F N 2.267 122.236 119.950 0.031 0.000 2.069 492 F HA -0.149 4.375 4.527 -0.004 0.000 0.298 492 F C 2.292 178.139 175.800 0.079 0.000 1.113 492 F CA 1.341 59.368 58.000 0.045 0.000 1.214 492 F CB -0.751 38.270 39.000 0.036 0.000 0.978 492 F HN 0.010 nan 8.300 nan 0.000 0.474 493 A N 0.709 123.497 122.820 -0.054 0.000 1.908 493 A HA -0.214 4.104 4.320 -0.004 0.000 0.218 493 A C 2.255 179.882 177.584 0.073 0.000 1.181 493 A CA 2.020 54.012 52.037 -0.075 0.000 0.627 493 A CB -0.738 18.295 19.000 0.055 0.000 0.818 493 A HN 0.445 nan 8.150 nan 0.000 0.445 494 M N 0.101 119.785 119.600 0.141 0.000 2.108 494 M HA -0.138 4.339 4.480 -0.004 0.000 0.261 494 M C 1.607 178.007 176.300 0.167 0.000 1.066 494 M CA 1.364 56.826 55.300 0.270 0.000 1.107 494 M CB -1.558 31.136 32.600 0.157 0.000 1.356 494 M HN 0.419 nan 8.290 nan 0.000 0.406 495 N N 0.281 119.010 118.700 0.047 0.000 2.216 495 N HA -0.063 4.675 4.740 -0.004 0.000 0.183 495 N C 1.924 177.358 175.510 -0.126 0.000 1.017 495 N CA 0.978 54.022 53.050 -0.010 0.000 0.861 495 N CB -0.450 38.067 38.487 0.050 0.000 0.986 495 N HN 0.176 nan 8.380 nan 0.000 0.428 496 V N 0.936 120.720 119.914 -0.216 0.000 2.295 496 V HA -0.136 3.982 4.120 -0.004 0.000 0.246 496 V C 2.485 178.299 176.094 -0.466 0.000 1.049 496 V CA 2.058 64.182 62.300 -0.292 0.000 1.024 496 V CB -1.277 30.363 31.823 -0.304 0.000 0.648 496 V HN 0.312 nan 8.190 nan 0.000 0.447 497 G N -0.177 108.333 108.800 -0.483 0.000 2.446 497 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.217 497 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.217 497 G C 1.668 175.869 174.900 -1.165 0.000 1.168 497 G CA 1.135 45.604 45.100 -1.051 0.000 0.771 497 G HN 0.477 nan 8.290 nan 0.000 0.551 498 K N 0.554 120.529 120.400 -0.709 0.000 2.026 498 K HA 0.048 4.366 4.320 -0.004 0.000 0.208 498 K C 2.972 179.369 176.600 -0.338 0.000 1.048 498 K CA 1.123 57.177 56.287 -0.388 0.000 0.929 498 K CB -0.293 32.139 32.500 -0.115 0.000 0.713 498 K HN 0.262 nan 8.250 nan 0.000 0.439 499 A N 1.414 124.050 122.820 -0.308 0.000 1.908 499 A HA -0.155 4.162 4.320 -0.004 0.000 0.218 499 A C 1.881 179.270 177.584 -0.326 0.000 1.181 499 A CA 1.365 53.257 52.037 -0.242 0.000 0.627 499 A CB -0.280 18.615 19.000 -0.174 0.000 0.818 499 A HN 0.115 nan 8.150 nan 0.000 0.445 500 R N -1.156 119.002 120.500 -0.569 0.000 2.307 500 R HA 0.073 4.411 4.340 -0.004 0.000 0.199 500 R C 1.345 177.286 176.300 -0.598 0.000 1.000 500 R CA 0.743 56.400 56.100 -0.737 0.000 1.023 500 R CB -0.861 28.538 30.300 -1.502 0.000 0.908 500 R HN 0.906 nan 8.270 nan 0.000 0.473 501 G N 0.784 109.303 108.800 -0.468 0.000 2.143 501 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.248 501 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.248 501 G C 0.516 175.356 174.900 -0.100 0.000 0.991 501 G CA 0.128 45.092 45.100 -0.227 0.000 0.689 501 G HN 0.240 nan 8.290 nan 0.000 0.522 502 F N -0.206 119.489 119.950 -0.426 0.000 2.325 502 F HA 0.345 4.870 4.527 -0.004 0.000 0.299 502 F C 1.427 177.108 175.800 -0.199 0.000 1.090 502 F CA 0.736 58.511 58.000 -0.376 0.000 1.392 502 F CB -0.673 38.020 39.000 -0.512 0.000 1.053 502 F HN 0.459 nan 8.300 nan 0.000 0.521 503 F N -1.560 118.446 119.950 0.093 0.000 2.858 503 F HA 0.556 5.081 4.527 -0.003 0.000 0.319 503 F C -0.906 174.896 175.800 0.003 0.000 1.166 503 F CA -2.419 55.603 58.000 0.036 0.000 0.899 503 F CB 0.986 40.003 39.000 0.028 0.000 1.332 503 F HN -0.217 nan 8.300 nan 0.000 0.461 504 K N -0.295 120.307 120.400 0.337 0.000 2.433 504 K HA 0.850 5.168 4.320 -0.004 0.000 0.252 504 K C -0.811 175.893 176.600 0.174 0.000 1.015 504 K CA -1.001 55.403 56.287 0.195 0.000 0.860 504 K CB 1.369 33.925 32.500 0.093 0.000 1.359 504 K HN 0.975 nan 8.250 nan 0.000 0.452 505 K N 0.275 120.740 120.400 0.108 0.000 2.511 505 K HA 0.297 4.615 4.320 -0.004 0.000 0.280 505 K C 1.130 177.754 176.600 0.039 0.000 1.008 505 K CA 0.740 57.066 56.287 0.065 0.000 1.050 505 K CB -1.245 31.281 32.500 0.044 0.000 0.889 505 K HN 1.180 nan 8.250 nan 0.000 0.484 506 G N 1.346 110.154 108.800 0.013 0.000 2.254 506 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.225 506 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.225 506 G C 0.121 175.012 174.900 -0.014 0.000 1.003 506 G CA 0.170 45.270 45.100 0.000 0.000 0.622 506 G HN 0.822 nan 8.290 nan 0.000 0.507 507 D N 0.516 120.909 120.400 -0.012 0.000 2.361 507 D HA 0.543 5.181 4.640 -0.004 0.000 0.239 507 D C 0.828 177.062 176.300 -0.110 0.000 1.200 507 D CA 0.975 54.950 54.000 -0.041 0.000 0.915 507 D CB 1.050 41.845 40.800 -0.008 0.000 1.170 507 D HN 1.162 nan 8.370 nan 0.000 0.444 508 V N -0.045 119.800 119.914 -0.115 0.000 2.483 508 V HA 0.576 4.693 4.120 -0.004 0.000 0.295 508 V C 0.192 176.168 176.094 -0.196 0.000 1.035 508 V CA -0.664 61.554 62.300 -0.136 0.000 0.896 508 V CB 1.687 33.459 31.823 -0.085 0.000 0.986 508 V HN 0.364 nan 8.190 nan 0.000 0.447 509 V N 2.862 122.640 119.914 -0.227 0.000 3.001 509 V HA 0.821 4.939 4.120 -0.004 0.000 0.314 509 V C -0.517 175.485 176.094 -0.152 0.000 1.099 509 V CA -1.178 60.976 62.300 -0.243 0.000 0.989 509 V CB 1.865 33.454 31.823 -0.389 0.000 1.040 509 V HN 0.687 nan 8.190 nan 0.000 0.434 510 I N 2.608 123.103 120.570 -0.126 0.000 2.392 510 I HA 0.586 4.754 4.170 -0.004 0.000 0.295 510 I C -0.133 175.946 176.117 -0.064 0.000 0.985 510 I CA -0.697 60.551 61.300 -0.086 0.000 1.221 510 I CB 1.391 39.338 38.000 -0.089 0.000 1.366 510 I HN 0.491 nan 8.210 nan 0.000 0.467 511 V N 7.017 126.908 119.914 -0.039 0.000 2.487 511 V HA 0.458 4.575 4.120 -0.004 0.000 0.298 511 V C -0.059 176.040 176.094 0.009 0.000 1.028 511 V CA -0.615 61.675 62.300 -0.016 0.000 0.860 511 V CB 2.289 34.102 31.823 -0.016 0.000 0.991 511 V HN 0.418 nan 8.190 nan 0.000 0.427 512 L N 5.585 126.819 121.223 0.019 0.000 2.305 512 L HA 0.779 5.117 4.340 -0.004 0.000 0.284 512 L C 0.291 177.196 176.870 0.059 0.000 1.013 512 L CA -0.138 54.726 54.840 0.040 0.000 0.819 512 L CB 1.827 43.903 42.059 0.029 0.000 1.227 512 L HN 0.850 nan 8.230 nan 0.000 0.417 513 T N -0.628 113.985 114.554 0.098 0.000 2.716 513 T HA 0.671 5.019 4.350 -0.004 0.000 0.286 513 T C 0.125 174.951 174.700 0.211 0.000 1.052 513 T CA -0.525 61.655 62.100 0.134 0.000 1.024 513 T CB 1.710 70.639 68.868 0.101 0.000 1.349 513 T HN 0.522 nan 8.240 nan 0.000 0.525 514 G N -1.048 107.933 108.800 0.301 0.000 2.562 514 G HA2 0.385 4.343 3.960 -0.004 0.000 0.275 514 G HA3 0.385 4.343 3.960 -0.004 0.000 0.275 514 G C 0.153 175.365 174.900 0.519 0.000 1.196 514 G CA -0.776 44.530 45.100 0.344 0.000 0.908 514 G HN 0.817 nan 8.290 nan 0.000 0.524 515 W N 0.444 121.854 121.300 0.184 0.000 2.574 515 W HA 0.257 4.917 4.660 -0.001 0.000 0.282 515 W C 1.052 177.612 176.519 0.068 0.000 1.197 515 W CA 0.890 58.344 57.345 0.181 0.000 1.376 515 W CB 0.333 29.836 29.460 0.071 0.000 1.091 515 W HN 0.708 nan 8.180 nan 0.000 0.569 516 R N 1.250 121.603 120.500 -0.245 0.000 2.854 516 R HA 0.525 4.863 4.340 -0.004 0.000 0.271 516 R C -2.634 173.037 176.300 -1.048 0.000 0.994 516 R CA -1.246 54.419 56.100 -0.725 0.000 0.945 516 R CB -0.565 29.540 30.300 -0.324 0.000 1.194 516 R HN -0.113 nan 8.270 nan 0.000 0.476 522 T N 3.828 118.421 114.554 0.066 0.000 2.752 522 T HA 0.433 4.781 4.350 -0.004 0.000 0.295 522 T C 0.602 175.348 174.700 0.077 0.000 0.923 522 T CA 0.834 62.984 62.100 0.083 0.000 1.112 522 T CB 0.404 69.307 68.868 0.059 0.000 0.884 522 T HN 1.046 nan 8.240 nan 0.000 0.525 523 N N 0.698 119.460 118.700 0.103 0.000 2.193 523 N HA 0.024 4.762 4.740 -0.004 0.000 0.236 523 N C -0.788 174.766 175.510 0.074 0.000 1.347 523 N CA -0.483 52.611 53.050 0.072 0.000 0.812 523 N CB 0.616 39.136 38.487 0.056 0.000 1.297 523 N HN 0.351 nan 8.380 nan 0.000 0.499 524 T N 1.602 116.231 114.554 0.125 0.000 2.809 524 T HA 0.435 4.783 4.350 -0.004 0.000 0.284 524 T C -0.778 173.982 174.700 0.100 0.000 0.992 524 T CA -0.489 61.695 62.100 0.141 0.000 0.957 524 T CB 1.795 70.861 68.868 0.330 0.000 0.942 524 T HN 0.200 nan 8.240 nan 0.000 0.439 525 M N 4.100 123.733 119.600 0.055 0.000 2.243 525 M HA 0.547 5.025 4.480 -0.004 0.000 0.324 525 M C -1.178 175.141 176.300 0.031 0.000 1.031 525 M CA -0.583 54.736 55.300 0.031 0.000 0.949 525 M CB 1.141 33.743 32.600 0.004 0.000 1.615 525 M HN 0.486 nan 8.290 nan 0.000 0.430 526 R N 3.288 123.804 120.500 0.026 0.000 2.621 526 R HA 0.631 4.969 4.340 -0.004 0.000 0.292 526 R C -1.403 174.890 176.300 -0.012 0.000 0.969 526 R CA -0.922 55.189 56.100 0.019 0.000 0.887 526 R CB 2.524 32.847 30.300 0.038 0.000 1.180 526 R HN 0.520 nan 8.270 nan 0.000 0.450 527 V N 4.038 123.942 119.914 -0.017 0.000 2.318 527 V HA 0.293 4.411 4.120 -0.004 0.000 0.271 527 V C 0.092 176.163 176.094 -0.038 0.000 1.030 527 V CA -0.595 61.682 62.300 -0.037 0.000 0.844 527 V CB 1.078 32.881 31.823 -0.033 0.000 1.015 527 V HN 0.571 nan 8.190 nan 0.000 0.460 528 V N 4.069 123.948 119.914 -0.059 0.000 2.823 528 V HA 0.830 4.947 4.120 -0.004 0.000 0.312 528 V C -2.776 173.265 176.094 -0.087 0.000 1.072 528 V CA -2.567 59.697 62.300 -0.060 0.000 0.937 528 V CB 2.403 34.193 31.823 -0.055 0.000 1.013 528 V HN 0.604 nan 8.190 nan 0.000 0.430 529 P HA 0.397 nan 4.420 nan 0.000 0.281 529 P C -0.460 176.782 177.300 -0.096 0.000 1.249 529 P CA -0.446 62.605 63.100 -0.081 0.000 0.810 529 P CB 1.388 33.059 31.700 -0.047 0.000 1.008 530 V N 4.322 124.163 119.914 -0.120 0.000 2.508 530 V HA 0.149 4.267 4.120 -0.004 0.000 0.281 530 V C -1.674 174.409 176.094 -0.019 0.000 1.041 530 V CA -0.969 61.270 62.300 -0.101 0.000 1.016 530 V CB -0.034 31.724 31.823 -0.109 0.000 0.984 530 V HN 0.619 nan 8.190 nan 0.000 0.478 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.108 63.100 0.014 0.000 0.800 531 P CB 0.000 31.709 31.700 0.014 0.000 0.726