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 1skw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVSDIEANA LLESVTKFHC GVIYDYSTAE YVSYRPSDFG AYLDALEAEV DATA SEQUENCE ARGGLIVFHN GHKYDVPALT KLAKLQLNRE FHLPRENCID TLVLSRLIHS DATA SEQUENCE NLKDTDMGLL RSGKLPGXXX XXXALEAWGY RLGEMKGEYK DDFKRMLEEQ DATA SEQUENCE GEEYVDGMEW WNFNEEMMDY NVQDVVVTKA LLEKLLSDKH YFPPEIDFTD DATA SEQUENCE VGYTTFWSES LEAVDIEHRA AWLLAKQERN GFPFDTKAIE ELYVELAARR DATA SEQUENCE SELLRKLTET FGSWYQPKGG TEMFCHPRTG KPLPKYPRIK TPKVGGIFKK DATA SEQUENCE PKNXXXXXXX XXCELDTREY VAGAPYTPVE HVVFNPSSRD HIQKKLQEAG DATA SEQUENCE WVPTKYTDKG APVVDDEVLE GVRVDDPEKQ AAIDLIKEYL MIQKRIGQSA DATA SEQUENCE EGDKAWLRYV AEDGKIHGSV NPNGAVTGRA THAFPNLAQI PGVRSPYGEQ DATA SEQUENCE CRAAFGAEHH LDGITGKPWV QAGIDASGLE LRCLAHFMAR FDNGEYAHEI DATA SEQUENCE LNGDIHTKNQ IAAELPTRDN AKTFIYGFLY GAGDEKIGQI VGAGKERGKE DATA SEQUENCE LKKKFLENTP AIAALRESIQ QTLVEXXXXX XXXXXXKWKR RWIKGLDGRK DATA SEQUENCE VHVRSPHAAL NTLLQSAGAL ICKLWIIKTE EMLVEKGLKH GWDGDFAYMA DATA SEQUENCE WVHDEIQVGC RTEEIAQVVI ETAQEAMRWV GDHWNFRCLL DTEGKMGPNW DATA SEQUENCE AICH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 I N 1.572 122.165 120.570 0.038 0.000 2.892 2 I HA 0.898 5.066 4.170 -0.003 0.000 0.306 2 I C -1.553 174.556 176.117 -0.014 0.000 1.078 2 I CA -1.029 60.267 61.300 -0.008 0.000 1.032 2 I CB 2.413 40.359 38.000 -0.090 0.000 1.229 2 I HN 0.430 nan 8.210 nan 0.000 0.435 3 V N 3.100 123.013 119.914 -0.003 0.000 2.540 3 V HA 0.657 4.775 4.120 -0.003 0.000 0.302 3 V C -0.095 175.969 176.094 -0.051 0.000 1.035 3 V CA -0.188 62.099 62.300 -0.021 0.000 0.873 3 V CB 1.366 33.218 31.823 0.047 0.000 0.992 3 V HN 0.907 nan 8.190 nan 0.000 0.428 4 S N 2.657 118.259 115.700 -0.162 0.000 2.685 4 S HA 0.821 5.289 4.470 -0.003 0.000 0.282 4 S C -1.949 172.792 174.600 0.234 0.000 1.159 4 S CA -0.466 57.727 58.200 -0.013 0.000 0.833 4 S CB 2.148 65.288 63.200 -0.099 0.000 1.151 4 S HN 0.989 nan 8.310 nan 0.000 0.485 5 D N -0.209 120.459 120.400 0.448 0.000 2.685 5 D HA 0.499 5.138 4.640 -0.003 0.000 0.236 5 D C -1.276 175.237 176.300 0.355 0.000 1.233 5 D CA -0.455 53.841 54.000 0.493 0.000 0.760 5 D CB 1.063 42.062 40.800 0.331 0.000 1.410 5 D HN 0.700 nan 8.370 nan 0.000 0.439 6 I N -1.416 119.319 120.570 0.275 0.000 3.042 6 I HA 0.790 4.959 4.170 -0.003 0.000 0.310 6 I C -1.171 174.975 176.117 0.049 0.000 1.117 6 I CA -0.712 60.641 61.300 0.089 0.000 1.003 6 I CB 2.387 40.452 38.000 0.107 0.000 1.228 6 I HN 0.092 nan 8.210 nan 0.000 0.443 7 E N 2.596 122.743 120.200 -0.089 0.000 2.210 7 E HA 0.769 5.118 4.350 -0.003 0.000 0.266 7 E C -0.995 175.557 176.600 -0.079 0.000 0.883 7 E CA -0.695 55.715 56.400 0.015 0.000 0.761 7 E CB 2.191 31.971 29.700 0.133 0.000 1.156 7 E HN 0.887 nan 8.360 nan 0.000 0.412 8 A N 2.290 125.100 122.820 -0.018 0.000 2.483 8 A HA 0.435 4.754 4.320 -0.003 0.000 0.286 8 A C 0.442 177.983 177.584 -0.072 0.000 1.207 8 A CA -0.660 51.265 52.037 -0.186 0.000 0.764 8 A CB 0.809 19.742 19.000 -0.111 0.000 1.341 8 A HN 0.579 nan 8.150 nan 0.000 0.428 9 N N -0.169 118.393 118.700 -0.231 0.000 2.398 9 N HA 0.404 5.143 4.740 -0.003 0.000 0.188 9 N C 0.012 175.582 175.510 0.100 0.000 1.122 9 N CA 0.966 54.076 53.050 0.101 0.000 0.866 9 N CB 0.262 38.779 38.487 0.049 0.000 0.970 9 N HN 1.290 nan 8.380 nan 0.000 0.462 10 A N -0.541 122.259 122.820 -0.033 0.000 2.410 10 A HA 0.462 4.780 4.320 -0.003 0.000 0.300 10 A C -1.282 176.261 177.584 -0.068 0.000 1.077 10 A CA -0.877 51.122 52.037 -0.063 0.000 0.610 10 A CB -0.085 18.915 19.000 -0.001 0.000 1.371 10 A HN 0.083 nan 8.150 nan 0.000 0.510 11 L N 0.875 122.051 121.223 -0.078 0.000 2.464 11 L HA 0.183 4.521 4.340 -0.003 0.000 0.264 11 L C 1.904 178.846 176.870 0.119 0.000 1.199 11 L CA -0.441 54.384 54.840 -0.025 0.000 0.818 11 L CB 0.266 42.274 42.059 -0.085 0.000 1.102 11 L HN 0.902 nan 8.230 nan 0.000 0.473 12 L N 1.645 123.013 121.223 0.243 0.000 2.054 12 L HA -0.296 4.043 4.340 -0.003 0.000 0.220 12 L C 2.277 179.130 176.870 -0.030 0.000 1.081 12 L CA 2.047 56.925 54.840 0.063 0.000 0.780 12 L CB -0.543 41.532 42.059 0.027 0.000 0.893 12 L HN 0.673 nan 8.230 nan 0.000 0.438 13 E N -0.336 119.839 120.200 -0.041 0.000 2.114 13 E HA -0.208 4.140 4.350 -0.003 0.000 0.199 13 E C 1.808 178.371 176.600 -0.062 0.000 1.008 13 E CA 1.901 58.253 56.400 -0.079 0.000 0.810 13 E CB -0.363 29.286 29.700 -0.085 0.000 0.739 13 E HN 0.754 nan 8.360 nan 0.000 0.456 14 S N -0.906 114.769 115.700 -0.042 0.000 2.819 14 S HA 0.224 4.692 4.470 -0.003 0.000 0.249 14 S C 0.293 174.871 174.600 -0.036 0.000 1.030 14 S CA -0.614 57.563 58.200 -0.038 0.000 1.052 14 S CB 0.293 63.475 63.200 -0.031 0.000 1.017 14 S HN 0.072 nan 8.310 nan 0.000 0.576 15 V N 3.681 123.572 119.914 -0.038 0.000 2.694 15 V HA 0.302 4.420 4.120 -0.003 0.000 0.306 15 V C 1.259 177.311 176.094 -0.071 0.000 1.054 15 V CA 1.626 63.895 62.300 -0.052 0.000 1.161 15 V CB 1.122 32.908 31.823 -0.060 0.000 0.916 15 V HN 0.761 nan 8.190 nan 0.000 0.490 16 T N 2.587 117.092 114.554 -0.081 0.000 2.993 16 T HA 0.355 4.704 4.350 -0.003 0.000 0.260 16 T C 0.336 174.974 174.700 -0.104 0.000 0.939 16 T CA -0.245 61.809 62.100 -0.076 0.000 0.886 16 T CB 0.193 69.029 68.868 -0.053 0.000 1.209 16 T HN 0.545 nan 8.240 nan 0.000 0.518 17 K N 1.003 121.304 120.400 -0.166 0.000 2.443 17 K HA 0.513 4.832 4.320 -0.003 0.000 0.252 17 K C -1.943 174.427 176.600 -0.383 0.000 0.933 17 K CA -0.820 55.329 56.287 -0.230 0.000 0.792 17 K CB 2.484 34.869 32.500 -0.191 0.000 1.185 17 K HN 0.212 nan 8.250 nan 0.000 0.425 18 F N 4.064 123.677 119.950 -0.562 0.000 2.424 18 F HA 0.176 4.701 4.527 -0.003 0.000 0.356 18 F C 1.013 176.553 175.800 -0.432 0.000 1.110 18 F CA 0.126 57.721 58.000 -0.675 0.000 1.161 18 F CB 0.407 38.608 39.000 -1.332 0.000 1.115 18 F HN 0.622 nan 8.300 nan 0.000 0.507 19 H N 5.042 123.679 119.070 -0.722 0.000 2.320 19 H HA 0.157 4.711 4.556 -0.003 0.000 0.309 19 H C 0.609 175.397 175.328 -0.900 0.000 1.057 19 H CA 1.291 57.038 56.048 -0.502 0.000 1.374 19 H CB -0.019 29.680 29.762 -0.105 0.000 1.421 19 H HN 0.662 nan 8.280 nan 0.000 0.532 20 C N -1.999 116.652 119.300 -1.082 0.000 3.275 20 C HA 0.820 5.279 4.460 -0.003 0.000 0.340 20 C C 0.149 174.715 174.990 -0.706 0.000 1.366 20 C CA -0.367 58.142 59.018 -0.848 0.000 1.227 20 C CB 1.511 29.085 27.740 -0.275 0.000 1.512 20 C HN 0.587 nan 8.230 nan 0.000 0.461 21 G N -0.275 108.431 108.800 -0.157 0.000 2.704 21 G HA2 0.751 4.710 3.960 -0.003 0.000 0.293 21 G HA3 0.751 4.710 3.960 -0.003 0.000 0.293 21 G C -1.968 173.079 174.900 0.246 0.000 1.421 21 G CA -0.534 44.512 45.100 -0.089 0.000 0.870 21 G HN 1.435 nan 8.290 nan 0.000 0.492 22 V N 0.826 120.933 119.914 0.322 0.000 2.876 22 V HA 0.646 4.764 4.120 -0.003 0.000 0.312 22 V C -0.566 175.782 176.094 0.423 0.000 1.085 22 V CA -0.643 61.908 62.300 0.418 0.000 0.945 22 V CB 1.968 33.987 31.823 0.327 0.000 1.017 22 V HN 0.680 nan 8.190 nan 0.000 0.428 23 I N 3.443 124.257 120.570 0.408 0.000 2.533 23 I HA 0.424 4.593 4.170 -0.003 0.000 0.290 23 I C -1.683 174.491 176.117 0.094 0.000 1.056 23 I CA -0.725 60.717 61.300 0.236 0.000 1.057 23 I CB 2.214 40.341 38.000 0.212 0.000 1.240 23 I HN 0.672 nan 8.210 nan 0.000 0.423 24 Y N 5.680 125.862 120.300 -0.197 0.000 2.335 24 Y HA 0.458 5.006 4.550 -0.003 0.000 0.338 24 Y C -0.911 174.781 175.900 -0.347 0.000 0.977 24 Y CA -0.523 57.286 58.100 -0.486 0.000 1.114 24 Y CB 1.259 39.234 38.460 -0.809 0.000 1.182 24 Y HN 0.452 nan 8.280 nan 0.000 0.463 25 D N 4.588 124.420 120.400 -0.947 0.000 2.344 25 D HA 0.109 4.748 4.640 -0.003 0.000 0.239 25 D C -0.001 175.796 176.300 -0.838 0.000 1.064 25 D CA -0.214 53.416 54.000 -0.617 0.000 0.829 25 D CB 0.878 41.478 40.800 -0.333 0.000 1.129 25 D HN 0.697 nan 8.370 nan 0.000 0.506 26 Y N 1.583 121.629 120.300 -0.424 0.000 2.274 26 Y HA -0.196 4.352 4.550 -0.003 0.000 0.290 26 Y C 2.584 178.372 175.900 -0.186 0.000 1.145 26 Y CA 1.583 59.540 58.100 -0.239 0.000 1.203 26 Y CB 0.004 38.435 38.460 -0.048 0.000 0.984 26 Y HN 0.454 nan 8.280 nan 0.000 0.533 27 S N -1.698 113.980 115.700 -0.036 0.000 2.515 27 S HA -0.108 4.360 4.470 -0.003 0.000 0.231 27 S C 1.625 176.178 174.600 -0.079 0.000 0.987 27 S CA 1.272 59.449 58.200 -0.038 0.000 0.936 27 S CB -0.656 62.521 63.200 -0.037 0.000 0.766 27 S HN 0.531 nan 8.310 nan 0.000 0.528 28 T N -4.072 110.385 114.554 -0.161 0.000 2.969 28 T HA 0.638 4.986 4.350 -0.003 0.000 0.258 28 T C 1.075 175.671 174.700 -0.172 0.000 0.962 28 T CA 0.675 62.690 62.100 -0.142 0.000 0.903 28 T CB -0.079 68.707 68.868 -0.138 0.000 1.177 28 T HN 1.306 nan 8.240 nan 0.000 0.511 29 A N 0.737 123.360 122.820 -0.328 0.000 2.847 29 A HA -0.159 4.160 4.320 -0.003 0.000 0.263 29 A C 0.071 177.552 177.584 -0.172 0.000 1.391 29 A CA 1.315 53.186 52.037 -0.277 0.000 0.866 29 A CB -2.351 16.649 19.000 -0.001 0.000 1.057 29 A HN 0.735 nan 8.150 nan 0.000 0.673 30 E N -1.540 118.468 120.200 -0.319 0.000 2.227 30 E HA 0.591 4.939 4.350 -0.003 0.000 0.268 30 E C -1.174 175.371 176.600 -0.091 0.000 0.907 30 E CA -0.803 55.559 56.400 -0.062 0.000 0.786 30 E CB 1.063 30.755 29.700 -0.014 0.000 1.191 30 E HN 0.367 nan 8.360 nan 0.000 0.411 31 Y N 0.471 120.830 120.300 0.099 0.000 2.320 31 Y HA 0.300 4.848 4.550 -0.003 0.000 0.334 31 Y C 0.018 175.969 175.900 0.086 0.000 1.055 31 Y CA -0.546 57.639 58.100 0.141 0.000 1.143 31 Y CB 1.238 39.785 38.460 0.146 0.000 1.193 31 Y HN 0.132 nan 8.280 nan 0.000 0.477 32 V N 3.074 123.131 119.914 0.240 0.000 2.487 32 V HA 0.407 4.525 4.120 -0.003 0.000 0.298 32 V C -0.384 175.826 176.094 0.194 0.000 1.028 32 V CA -0.865 61.516 62.300 0.135 0.000 0.860 32 V CB 1.857 33.725 31.823 0.074 0.000 0.991 32 V HN 0.783 nan 8.190 nan 0.000 0.427 33 S N 3.728 119.458 115.700 0.050 0.000 2.541 33 S HA 0.731 5.199 4.470 -0.003 0.000 0.283 33 S C -1.224 173.347 174.600 -0.048 0.000 1.196 33 S CA -0.318 57.959 58.200 0.128 0.000 1.062 33 S CB 0.748 64.014 63.200 0.111 0.000 1.009 33 S HN 0.538 nan 8.310 nan 0.000 0.502 34 Y N 1.458 121.850 120.300 0.153 0.000 2.331 34 Y HA 0.454 5.003 4.550 -0.003 0.000 0.334 34 Y C 0.696 176.632 175.900 0.060 0.000 0.960 34 Y CA -0.807 57.392 58.100 0.164 0.000 1.130 34 Y CB 1.044 39.687 38.460 0.305 0.000 1.164 34 Y HN 0.480 nan 8.280 nan 0.000 0.458 35 R N 3.319 123.869 120.500 0.083 0.000 2.541 35 R HA 0.306 4.644 4.340 -0.003 0.000 0.254 35 R C -1.619 174.612 176.300 -0.116 0.000 1.130 35 R CA -1.771 54.192 56.100 -0.229 0.000 1.152 35 R CB 0.111 30.263 30.300 -0.246 0.000 1.222 35 R HN 0.317 nan 8.270 nan 0.000 0.579 36 P HA -0.261 nan 4.420 nan 0.000 0.217 36 P C 0.809 178.185 177.300 0.128 0.000 1.158 36 P CA 1.873 64.932 63.100 -0.069 0.000 0.887 36 P CB 0.091 31.718 31.700 -0.122 0.000 0.792 37 S N -2.600 113.148 115.700 0.079 0.000 2.603 37 S HA -0.006 4.462 4.470 -0.003 0.000 0.220 37 S C 1.060 175.747 174.600 0.146 0.000 0.967 37 S CA 0.511 58.777 58.200 0.111 0.000 0.920 37 S CB -0.632 62.611 63.200 0.071 0.000 0.773 37 S HN 0.118 nan 8.310 nan 0.000 0.529 38 D N 0.489 121.015 120.400 0.210 0.000 2.368 38 D HA 0.215 4.853 4.640 -0.003 0.000 0.218 38 D C 0.775 177.270 176.300 0.325 0.000 1.112 38 D CA -0.197 53.963 54.000 0.267 0.000 0.834 38 D CB -0.115 40.877 40.800 0.320 0.000 0.953 38 D HN 0.304 nan 8.370 nan 0.000 0.505 39 F N 2.507 122.470 119.950 0.021 0.000 2.095 39 F HA -0.120 4.406 4.527 -0.003 0.000 0.298 39 F C 2.204 177.843 175.800 -0.268 0.000 1.104 39 F CA 1.670 59.466 58.000 -0.340 0.000 1.232 39 F CB -0.656 38.083 39.000 -0.435 0.000 0.987 39 F HN 0.026 nan 8.300 nan 0.000 0.475 40 G N -0.514 108.128 108.800 -0.264 0.000 2.418 40 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.217 40 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.217 40 G C 1.857 176.620 174.900 -0.228 0.000 1.158 40 G CA 1.013 45.899 45.100 -0.357 0.000 0.771 40 G HN 0.629 nan 8.290 nan 0.000 0.545 41 A N -0.126 122.673 122.820 -0.034 0.000 1.930 41 A HA -0.012 4.306 4.320 -0.003 0.000 0.217 41 A C 2.179 179.773 177.584 0.017 0.000 1.175 41 A CA 1.684 53.766 52.037 0.076 0.000 0.627 41 A CB -0.635 18.510 19.000 0.242 0.000 0.815 41 A HN 0.489 nan 8.150 nan 0.000 0.443 42 Y N 0.717 120.879 120.300 -0.230 0.000 2.114 42 Y HA -0.194 4.354 4.550 -0.003 0.000 0.284 42 Y C 1.944 177.560 175.900 -0.473 0.000 1.143 42 Y CA 1.947 59.631 58.100 -0.694 0.000 1.135 42 Y CB -0.388 37.720 38.460 -0.586 0.000 0.980 42 Y HN 0.216 nan 8.280 nan 0.000 0.499 43 L N -0.136 120.741 121.223 -0.576 0.000 2.042 43 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 43 L C 2.132 178.804 176.870 -0.330 0.000 1.076 43 L CA 1.590 56.025 54.840 -0.675 0.000 0.749 43 L CB -0.710 40.782 42.059 -0.944 0.000 0.893 43 L HN 0.208 nan 8.230 nan 0.000 0.432 44 D N 0.315 120.566 120.400 -0.249 0.000 2.149 44 D HA -0.165 4.473 4.640 -0.003 0.000 0.198 44 D C 2.233 178.466 176.300 -0.111 0.000 0.990 44 D CA 1.517 55.444 54.000 -0.121 0.000 0.839 44 D CB -0.035 40.717 40.800 -0.080 0.000 0.948 44 D HN 0.331 nan 8.370 nan 0.000 0.460 45 A N 0.652 123.368 122.820 -0.174 0.000 1.933 45 A HA -0.112 4.206 4.320 -0.003 0.000 0.218 45 A C 2.394 179.870 177.584 -0.180 0.000 1.175 45 A CA 0.849 52.792 52.037 -0.156 0.000 0.628 45 A CB -0.668 18.224 19.000 -0.181 0.000 0.814 45 A HN 0.202 nan 8.150 nan 0.000 0.444 46 L N -0.852 120.219 121.223 -0.253 0.000 2.056 46 L HA -0.169 4.169 4.340 -0.003 0.000 0.207 46 L C 2.505 179.362 176.870 -0.021 0.000 1.078 46 L CA 1.560 56.324 54.840 -0.127 0.000 0.749 46 L CB -0.674 41.369 42.059 -0.027 0.000 0.901 46 L HN 0.459 nan 8.230 nan 0.000 0.433 47 E N 0.225 120.442 120.200 0.029 0.000 2.268 47 E HA -0.151 4.197 4.350 -0.003 0.000 0.195 47 E C 2.247 178.830 176.600 -0.029 0.000 0.995 47 E CA 0.878 57.280 56.400 0.003 0.000 0.836 47 E CB -0.046 29.678 29.700 0.041 0.000 0.763 47 E HN 0.480 nan 8.360 nan 0.000 0.491 48 A N 1.392 124.190 122.820 -0.036 0.000 1.930 48 A HA -0.209 4.110 4.320 -0.003 0.000 0.217 48 A C 2.062 179.626 177.584 -0.034 0.000 1.175 48 A CA 1.507 53.524 52.037 -0.033 0.000 0.627 48 A CB -0.256 18.724 19.000 -0.034 0.000 0.815 48 A HN 0.113 nan 8.150 nan 0.000 0.443 49 E N 0.003 120.176 120.200 -0.044 0.000 2.150 49 E HA -0.098 4.250 4.350 -0.003 0.000 0.193 49 E C 1.737 178.319 176.600 -0.030 0.000 0.985 49 E CA 1.433 57.809 56.400 -0.041 0.000 0.814 49 E CB -0.345 29.320 29.700 -0.058 0.000 0.752 49 E HN 0.249 nan 8.360 nan 0.000 0.466 50 V N 0.720 120.608 119.914 -0.043 0.000 2.358 50 V HA -0.210 3.908 4.120 -0.003 0.000 0.246 50 V C 2.363 178.440 176.094 -0.028 0.000 1.047 50 V CA 1.689 63.955 62.300 -0.056 0.000 1.035 50 V CB -0.910 30.857 31.823 -0.094 0.000 0.658 50 V HN 0.447 nan 8.190 nan 0.000 0.452 51 A N 0.086 122.891 122.820 -0.024 0.000 1.972 51 A HA -0.208 4.111 4.320 -0.003 0.000 0.219 51 A C 2.264 179.854 177.584 0.009 0.000 1.169 51 A CA 1.537 53.568 52.037 -0.010 0.000 0.635 51 A CB -0.461 18.530 19.000 -0.015 0.000 0.810 51 A HN 0.549 nan 8.150 nan 0.000 0.446 52 R N -1.231 119.274 120.500 0.009 0.000 2.313 52 R HA 0.181 4.519 4.340 -0.003 0.000 0.199 52 R C 1.117 177.446 176.300 0.050 0.000 0.958 52 R CA 0.466 56.576 56.100 0.017 0.000 1.047 52 R CB -0.188 30.113 30.300 0.002 0.000 0.955 52 R HN 0.672 nan 8.270 nan 0.000 0.481 53 G N 0.731 109.590 108.800 0.098 0.000 2.198 53 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.257 53 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.257 53 G C 0.354 175.393 174.900 0.231 0.000 1.042 53 G CA 0.007 45.251 45.100 0.240 0.000 0.791 53 G HN 0.540 nan 8.290 nan 0.000 0.502 54 G N -1.313 107.554 108.800 0.111 0.000 2.509 54 G HA2 0.758 4.716 3.960 -0.003 0.000 0.269 54 G HA3 0.758 4.716 3.960 -0.003 0.000 0.269 54 G C -0.174 174.742 174.900 0.026 0.000 1.416 54 G CA -0.848 44.282 45.100 0.049 0.000 1.052 54 G HN 0.775 nan 8.290 nan 0.000 0.542 55 L N -0.732 120.461 121.223 -0.050 0.000 2.409 55 L HA 0.548 4.887 4.340 -0.003 0.000 0.262 55 L C -0.952 175.852 176.870 -0.109 0.000 0.992 55 L CA -0.589 54.181 54.840 -0.116 0.000 0.817 55 L CB 2.634 44.530 42.059 -0.271 0.000 1.350 55 L HN 0.299 nan 8.230 nan 0.000 0.411 56 I N 2.395 122.906 120.570 -0.097 0.000 2.447 56 I HA 0.418 4.586 4.170 -0.003 0.000 0.287 56 I C -0.824 175.218 176.117 -0.124 0.000 1.023 56 I CA -0.829 60.388 61.300 -0.138 0.000 1.083 56 I CB 2.174 40.104 38.000 -0.116 0.000 1.245 56 I HN 0.125 nan 8.210 nan 0.000 0.434 57 V N 6.631 126.435 119.914 -0.182 0.000 2.398 57 V HA 0.479 4.597 4.120 -0.003 0.000 0.286 57 V C -0.529 175.496 176.094 -0.115 0.000 1.026 57 V CA -0.358 61.912 62.300 -0.050 0.000 0.868 57 V CB 1.194 33.025 31.823 0.013 0.000 0.982 57 V HN 0.392 nan 8.190 nan 0.000 0.443 58 F N 1.904 121.989 119.950 0.225 0.000 2.593 58 F HA 0.528 5.053 4.527 -0.003 0.000 0.320 58 F C -0.065 175.893 175.800 0.263 0.000 1.060 58 F CA -0.924 57.224 58.000 0.247 0.000 0.940 58 F CB 1.756 40.913 39.000 0.262 0.000 1.268 58 F HN 0.527 nan 8.300 nan 0.000 0.475 59 H N 1.500 120.798 119.070 0.380 0.000 2.556 59 H HA 0.289 4.843 4.556 -0.003 0.000 0.310 59 H C 0.217 175.686 175.328 0.236 0.000 1.057 59 H CA -0.397 55.801 56.048 0.251 0.000 1.264 59 H CB 0.474 30.349 29.762 0.189 0.000 1.404 59 H HN 0.577 nan 8.280 nan 0.000 0.462 60 N N 2.386 121.035 118.700 -0.084 0.000 2.776 60 N HA -0.159 4.579 4.740 -0.003 0.000 0.250 60 N C 1.193 176.776 175.510 0.121 0.000 1.112 60 N CA 1.069 54.105 53.050 -0.025 0.000 0.733 60 N CB -1.143 37.311 38.487 -0.054 0.000 1.097 60 N HN 0.864 nan 8.380 nan 0.000 0.558 61 G N -1.323 107.609 108.800 0.222 0.000 2.448 61 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.218 61 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.218 61 G C 1.122 176.083 174.900 0.101 0.000 1.135 61 G CA 1.021 46.170 45.100 0.080 0.000 0.784 61 G HN 0.587 nan 8.290 nan 0.000 0.543 62 H N 0.443 119.545 119.070 0.054 0.000 2.387 62 H HA 0.071 4.626 4.556 -0.003 0.000 0.299 62 H C 2.416 177.647 175.328 -0.161 0.000 1.090 62 H CA 1.332 57.368 56.048 -0.020 0.000 1.332 62 H CB 0.157 29.981 29.762 0.104 0.000 1.386 62 H HN 0.330 nan 8.280 nan 0.000 0.516 63 K N -1.739 118.689 120.400 0.047 0.000 2.284 63 K HA 0.005 4.323 4.320 -0.003 0.000 0.198 63 K C 0.968 177.576 176.600 0.013 0.000 1.048 63 K CA 0.416 56.700 56.287 -0.006 0.000 0.987 63 K CB 0.527 33.050 32.500 0.038 0.000 0.800 63 K HN 0.208 nan 8.250 nan 0.000 0.486 64 Y N 1.129 121.354 120.300 -0.125 0.000 3.127 64 Y HA 0.016 4.564 4.550 -0.003 0.000 0.196 64 Y C 0.957 176.741 175.900 -0.193 0.000 0.920 64 Y CA 0.607 58.620 58.100 -0.146 0.000 1.664 64 Y CB -0.054 38.334 38.460 -0.120 0.000 1.399 64 Y HN -0.115 nan 8.280 nan 0.000 0.435 65 D N 0.401 120.624 120.400 -0.295 0.000 2.154 65 D HA -0.248 4.390 4.640 -0.003 0.000 0.190 65 D C 2.197 178.192 176.300 -0.509 0.000 1.003 65 D CA 2.558 56.252 54.000 -0.511 0.000 0.849 65 D CB -0.585 39.757 40.800 -0.762 0.000 0.942 65 D HN 0.244 nan 8.370 nan 0.000 0.446 66 V N 1.194 120.824 119.914 -0.473 0.000 2.237 66 V HA -0.146 3.972 4.120 -0.003 0.000 0.245 66 V C -0.687 175.271 176.094 -0.228 0.000 1.046 66 V CA 1.989 64.129 62.300 -0.266 0.000 1.007 66 V CB -1.492 30.200 31.823 -0.218 0.000 0.638 66 V HN 0.252 nan 8.190 nan 0.000 0.445 67 P HA -0.138 nan 4.420 nan 0.000 0.218 67 P C 1.569 178.720 177.300 -0.248 0.000 1.149 67 P CA 2.096 65.033 63.100 -0.271 0.000 0.817 67 P CB -0.047 31.474 31.700 -0.299 0.000 0.785 68 A N 0.359 122.953 122.820 -0.376 0.000 1.902 68 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 68 A C 2.443 179.902 177.584 -0.207 0.000 1.181 68 A CA 1.313 53.103 52.037 -0.412 0.000 0.623 68 A CB -1.607 16.879 19.000 -0.856 0.000 0.818 68 A HN 0.130 nan 8.150 nan 0.000 0.443 69 L N -0.868 120.283 121.223 -0.121 0.000 2.093 69 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 69 L C 2.781 179.690 176.870 0.064 0.000 1.085 69 L CA 1.678 56.536 54.840 0.030 0.000 0.755 69 L CB -0.772 41.367 42.059 0.133 0.000 0.904 69 L HN 0.351 nan 8.230 nan 0.000 0.435 70 T N -0.581 114.013 114.554 0.067 0.000 2.708 70 T HA -0.248 4.100 4.350 -0.003 0.000 0.266 70 T C 1.915 176.589 174.700 -0.043 0.000 1.037 70 T CA 1.605 63.704 62.100 -0.002 0.000 1.146 70 T CB -0.063 68.741 68.868 -0.106 0.000 0.865 70 T HN 0.249 nan 8.240 nan 0.000 0.435 71 K N 0.685 121.050 120.400 -0.058 0.000 2.025 71 K HA 0.017 4.335 4.320 -0.003 0.000 0.207 71 K C 2.235 178.821 176.600 -0.023 0.000 1.049 71 K CA 1.097 57.352 56.287 -0.053 0.000 0.933 71 K CB -0.281 32.167 32.500 -0.087 0.000 0.714 71 K HN 0.263 nan 8.250 nan 0.000 0.438 72 L N 0.517 121.734 121.223 -0.011 0.000 2.141 72 L HA -0.116 4.223 4.340 -0.003 0.000 0.209 72 L C 2.634 179.617 176.870 0.189 0.000 1.094 72 L CA 1.011 55.874 54.840 0.038 0.000 0.763 72 L CB -0.555 41.470 42.059 -0.057 0.000 0.908 72 L HN 0.313 nan 8.230 nan 0.000 0.437 73 A N 0.373 123.280 122.820 0.146 0.000 1.902 73 A HA -0.259 4.059 4.320 -0.003 0.000 0.217 73 A C 2.328 179.909 177.584 -0.004 0.000 1.181 73 A CA 2.074 54.105 52.037 -0.010 0.000 0.623 73 A CB -0.376 18.509 19.000 -0.191 0.000 0.818 73 A HN 0.227 nan 8.150 nan 0.000 0.443 74 K N -0.041 120.359 120.400 0.000 0.000 2.025 74 K HA 0.032 4.351 4.320 -0.003 0.000 0.207 74 K C 1.796 178.404 176.600 0.013 0.000 1.049 74 K CA 1.410 57.699 56.287 0.002 0.000 0.933 74 K CB -0.605 31.896 32.500 0.003 0.000 0.714 74 K HN 0.436 nan 8.250 nan 0.000 0.438 75 L N 0.342 121.575 121.223 0.018 0.000 1.994 75 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 75 L C 2.632 179.520 176.870 0.030 0.000 1.071 75 L CA 1.669 56.518 54.840 0.015 0.000 0.745 75 L CB -0.350 41.709 42.059 0.001 0.000 0.892 75 L HN 0.322 nan 8.230 nan 0.000 0.431 76 Q N -0.773 119.067 119.800 0.066 0.000 2.187 76 Q HA -0.020 4.319 4.340 -0.003 0.000 0.199 76 Q C 1.678 177.725 176.000 0.078 0.000 0.957 76 Q CA 0.937 56.794 55.803 0.089 0.000 0.857 76 Q CB 0.322 29.154 28.738 0.157 0.000 0.929 76 Q HN 0.504 nan 8.270 nan 0.000 0.453 77 L N -0.546 120.707 121.223 0.050 0.000 2.966 77 L HA 0.222 4.560 4.340 -0.003 0.000 0.262 77 L C 0.011 176.869 176.870 -0.020 0.000 1.165 77 L CA -0.381 54.455 54.840 -0.007 0.000 0.978 77 L CB 0.377 42.383 42.059 -0.088 0.000 1.337 77 L HN 0.137 nan 8.230 nan 0.000 0.563 78 N N 2.201 120.897 118.700 -0.006 0.000 2.725 78 N HA -0.248 4.490 4.740 -0.003 0.000 0.251 78 N C -0.085 175.416 175.510 -0.015 0.000 1.031 78 N CA 0.572 53.619 53.050 -0.005 0.000 0.720 78 N CB -0.480 38.006 38.487 -0.001 0.000 0.930 78 N HN 0.405 nan 8.380 nan 0.000 0.543 79 R N 0.380 120.861 120.500 -0.031 0.000 2.670 79 R HA 0.309 4.647 4.340 -0.003 0.000 0.289 79 R C -0.959 175.335 176.300 -0.010 0.000 0.965 79 R CA -0.615 55.464 56.100 -0.035 0.000 0.899 79 R CB 0.903 31.147 30.300 -0.094 0.000 1.173 79 R HN 0.110 nan 8.270 nan 0.000 0.456 80 E N 3.716 123.933 120.200 0.028 0.000 2.167 80 E HA 0.168 4.516 4.350 -0.003 0.000 0.284 80 E C -1.318 175.309 176.600 0.045 0.000 1.016 80 E CA -0.114 56.325 56.400 0.066 0.000 0.817 80 E CB 0.972 30.768 29.700 0.159 0.000 1.080 80 E HN 0.370 nan 8.360 nan 0.000 0.397 81 F N 4.097 123.806 119.950 -0.401 0.000 2.579 81 F HA 0.275 4.800 4.527 -0.003 0.000 0.325 81 F C -0.998 174.404 175.800 -0.663 0.000 1.162 81 F CA -0.525 57.257 58.000 -0.364 0.000 0.946 81 F CB 1.055 39.887 39.000 -0.280 0.000 1.211 81 F HN 0.335 nan 8.300 nan 0.000 0.447 82 H N 7.941 126.702 119.070 -0.514 0.000 3.108 82 H HA 0.292 4.846 4.556 -0.003 0.000 0.301 82 H C -0.776 174.279 175.328 -0.455 0.000 1.139 82 H CA -0.619 55.209 56.048 -0.367 0.000 1.552 82 H CB 1.636 31.299 29.762 -0.166 0.000 1.663 82 H HN 0.529 nan 8.280 nan 0.000 0.517 83 L N 4.602 125.575 121.223 -0.416 0.000 2.455 83 L HA 0.143 4.481 4.340 -0.003 0.000 0.272 83 L C -1.908 174.939 176.870 -0.038 0.000 1.174 83 L CA -1.547 53.151 54.840 -0.236 0.000 0.869 83 L CB 0.117 42.148 42.059 -0.047 0.000 1.130 83 L HN 0.234 nan 8.230 nan 0.000 0.474 84 P HA 0.111 nan 4.420 nan 0.000 0.275 84 P C 0.287 177.280 177.300 -0.512 0.000 1.227 84 P CA -0.532 62.410 63.100 -0.264 0.000 0.781 84 P CB 0.721 32.248 31.700 -0.288 0.000 0.906 85 R N 3.795 123.683 120.500 -1.021 0.000 2.113 85 R HA -0.219 4.119 4.340 -0.003 0.000 0.244 85 R C 1.603 177.453 176.300 -0.749 0.000 1.142 85 R CA 2.070 57.134 56.100 -1.725 0.000 0.953 85 R CB -0.374 28.714 30.300 -2.020 0.000 0.860 85 R HN 0.609 nan 8.270 nan 0.000 0.438 86 E N -0.070 119.814 120.200 -0.527 0.000 2.333 86 E HA -0.183 4.165 4.350 -0.003 0.000 0.198 86 E C 0.519 177.139 176.600 0.032 0.000 1.007 86 E CA 1.488 57.760 56.400 -0.213 0.000 0.845 86 E CB -0.432 29.102 29.700 -0.277 0.000 0.766 86 E HN 0.497 nan 8.360 nan 0.000 0.507 87 N N -0.362 118.220 118.700 -0.198 0.000 2.280 87 N HA 0.097 4.835 4.740 -0.003 0.000 0.192 87 N C -0.748 174.780 175.510 0.029 0.000 1.109 87 N CA 0.012 52.992 53.050 -0.116 0.000 0.855 87 N CB 0.532 38.900 38.487 -0.198 0.000 0.974 87 N HN 0.090 nan 8.380 nan 0.000 0.482 88 C N 0.913 120.300 119.300 0.145 0.000 2.351 88 C HA 0.561 5.019 4.460 -0.003 0.000 0.326 88 C C 0.185 175.462 174.990 0.477 0.000 1.272 88 C CA -1.161 58.049 59.018 0.320 0.000 1.650 88 C CB 0.058 28.066 27.740 0.446 0.000 2.257 88 C HN 0.251 nan 8.230 nan 0.000 0.505 89 I N 2.413 123.180 120.570 0.329 0.000 2.603 89 I HA 0.417 4.585 4.170 -0.003 0.000 0.300 89 I C -0.665 175.734 176.117 0.469 0.000 1.017 89 I CA 0.023 61.487 61.300 0.274 0.000 1.098 89 I CB 1.725 39.642 38.000 -0.138 0.000 1.279 89 I HN 0.562 nan 8.210 nan 0.000 0.437 90 D N 2.874 123.610 120.400 0.559 0.000 2.542 90 D HA 0.145 4.784 4.640 -0.003 0.000 0.252 90 D C 0.838 177.276 176.300 0.230 0.000 1.222 90 D CA -0.297 53.874 54.000 0.285 0.000 0.895 90 D CB 1.794 42.552 40.800 -0.070 0.000 1.207 90 D HN 0.691 nan 8.370 nan 0.000 0.558 91 T N 1.242 115.948 114.554 0.254 0.000 2.962 91 T HA -0.167 4.181 4.350 -0.003 0.000 0.270 91 T C 1.843 176.664 174.700 0.201 0.000 1.088 91 T CA 0.446 62.714 62.100 0.280 0.000 1.127 91 T CB 0.064 69.162 68.868 0.384 0.000 0.883 91 T HN 0.300 nan 8.240 nan 0.000 0.493 92 L N 1.196 122.378 121.223 -0.067 0.000 2.072 92 L HA 0.178 4.516 4.340 -0.003 0.000 0.205 92 L C 2.573 179.409 176.870 -0.056 0.000 1.079 92 L CA 1.180 55.907 54.840 -0.189 0.000 0.752 92 L CB -0.751 41.018 42.059 -0.484 0.000 0.906 92 L HN 0.136 nan 8.230 nan 0.000 0.436 93 V N -0.334 119.514 119.914 -0.110 0.000 2.343 93 V HA -0.305 3.814 4.120 -0.003 0.000 0.247 93 V C 2.599 178.644 176.094 -0.082 0.000 1.051 93 V CA 1.980 64.179 62.300 -0.167 0.000 1.036 93 V CB -0.502 31.048 31.823 -0.455 0.000 0.654 93 V HN 0.421 nan 8.190 nan 0.000 0.451 94 L N -0.533 120.703 121.223 0.022 0.000 2.017 94 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 94 L C 2.662 179.549 176.870 0.029 0.000 1.073 94 L CA 1.699 56.599 54.840 0.100 0.000 0.745 94 L CB -0.467 41.733 42.059 0.235 0.000 0.894 94 L HN 0.334 nan 8.230 nan 0.000 0.432 95 S N -0.368 115.391 115.700 0.098 0.000 2.359 95 S HA -0.201 4.267 4.470 -0.003 0.000 0.224 95 S C 1.939 176.593 174.600 0.089 0.000 1.035 95 S CA 1.274 59.565 58.200 0.151 0.000 1.018 95 S CB -0.245 63.108 63.200 0.257 0.000 0.876 95 S HN 0.364 nan 8.310 nan 0.000 0.448 96 R N 0.208 120.743 120.500 0.058 0.000 2.189 96 R HA 0.004 4.342 4.340 -0.003 0.000 0.223 96 R C 2.158 178.462 176.300 0.006 0.000 1.092 96 R CA 0.742 56.868 56.100 0.044 0.000 0.989 96 R CB -0.272 30.047 30.300 0.033 0.000 0.876 96 R HN 0.302 nan 8.270 nan 0.000 0.457 97 L N 0.266 121.459 121.223 -0.049 0.000 2.130 97 L HA 0.045 4.384 4.340 -0.003 0.000 0.200 97 L C 1.825 178.552 176.870 -0.238 0.000 1.075 97 L CA 1.514 56.295 54.840 -0.098 0.000 0.768 97 L CB -0.124 41.866 42.059 -0.115 0.000 0.933 97 L HN 0.012 nan 8.230 nan 0.000 0.451 98 I N -0.535 119.784 120.570 -0.419 0.000 2.353 98 I HA -0.163 4.005 4.170 -0.003 0.000 0.248 98 I C 0.821 176.654 176.117 -0.473 0.000 1.119 98 I CA 0.702 61.627 61.300 -0.624 0.000 1.417 98 I CB -0.335 37.224 38.000 -0.736 0.000 1.078 98 I HN 0.296 nan 8.210 nan 0.000 0.421 99 H N 0.578 119.607 119.070 -0.068 0.000 2.533 99 H HA 0.225 4.779 4.556 -0.003 0.000 0.281 99 H C 1.663 176.974 175.328 -0.028 0.000 1.238 99 H CA 0.067 56.092 56.048 -0.038 0.000 1.024 99 H CB 0.143 29.902 29.762 -0.005 0.000 1.604 99 H HN 0.247 nan 8.280 nan 0.000 0.531 100 S N 0.450 116.169 115.700 0.032 0.000 2.500 100 S HA -0.172 4.297 4.470 -0.003 0.000 0.239 100 S C 1.562 176.187 174.600 0.041 0.000 0.989 100 S CA 0.848 59.074 58.200 0.043 0.000 0.951 100 S CB -0.106 63.121 63.200 0.045 0.000 0.759 100 S HN 0.542 nan 8.310 nan 0.000 0.523 101 N N 1.352 120.053 118.700 0.002 0.000 2.398 101 N HA 0.123 4.861 4.740 -0.003 0.000 0.188 101 N C 0.176 175.657 175.510 -0.048 0.000 1.122 101 N CA 0.060 53.063 53.050 -0.079 0.000 0.866 101 N CB -0.167 38.128 38.487 -0.320 0.000 0.970 101 N HN 0.429 nan 8.380 nan 0.000 0.462 102 L N 0.067 121.296 121.223 0.010 0.000 2.319 102 L HA 0.453 4.791 4.340 -0.003 0.000 0.267 102 L C 0.419 177.314 176.870 0.042 0.000 1.011 102 L CA -1.044 53.805 54.840 0.015 0.000 0.818 102 L CB 1.682 43.747 42.059 0.010 0.000 1.316 102 L HN -0.194 nan 8.230 nan 0.000 0.432 103 K N 1.073 121.497 120.400 0.040 0.000 2.399 103 K HA 0.554 4.872 4.320 -0.003 0.000 0.247 103 K C -1.112 175.534 176.600 0.077 0.000 1.036 103 K CA -0.532 55.789 56.287 0.057 0.000 0.977 103 K CB 1.091 33.623 32.500 0.053 0.000 1.272 103 K HN 0.782 nan 8.250 nan 0.000 0.501 104 D N -3.380 117.075 120.400 0.092 0.000 2.683 104 D HA 0.011 4.649 4.640 -0.003 0.000 0.246 104 D C 0.011 176.382 176.300 0.118 0.000 1.238 104 D CA -0.664 53.408 54.000 0.120 0.000 0.759 104 D CB 0.373 41.249 40.800 0.126 0.000 1.349 104 D HN 0.379 nan 8.370 nan 0.000 0.426 105 T N -2.420 112.211 114.554 0.129 0.000 3.227 105 T HA 0.096 4.444 4.350 -0.003 0.000 0.257 105 T C 0.488 175.251 174.700 0.105 0.000 1.162 105 T CA 0.549 62.716 62.100 0.113 0.000 1.051 105 T CB -0.677 68.245 68.868 0.090 0.000 0.953 105 T HN 0.681 nan 8.240 nan 0.000 0.535 106 D N 1.162 121.626 120.400 0.107 0.000 2.697 106 D HA -0.221 4.418 4.640 -0.003 0.000 0.238 106 D C 0.238 176.581 176.300 0.072 0.000 1.152 106 D CA 0.446 54.509 54.000 0.104 0.000 0.666 106 D CB -1.650 39.246 40.800 0.160 0.000 1.037 106 D HN 0.412 nan 8.370 nan 0.000 0.423 107 M N -1.113 118.525 119.600 0.062 0.000 2.360 107 M HA -0.177 4.301 4.480 -0.003 0.000 0.202 107 M C 1.421 177.713 176.300 -0.013 0.000 0.390 107 M CA 1.702 57.020 55.300 0.030 0.000 0.470 107 M CB -2.222 30.380 32.600 0.003 0.000 1.637 107 M HN 1.210 nan 8.290 nan 0.000 0.885 108 G N -1.063 107.735 108.800 -0.003 0.000 2.176 108 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.253 108 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.253 108 G C 0.665 175.553 174.900 -0.020 0.000 0.979 108 G CA 0.341 45.428 45.100 -0.022 0.000 0.641 108 G HN 0.541 nan 8.290 nan 0.000 0.530 109 L N -0.499 120.720 121.223 -0.005 0.000 2.341 109 L HA 0.373 4.711 4.340 -0.003 0.000 0.214 109 L C 1.218 178.115 176.870 0.045 0.000 1.115 109 L CA 0.611 55.425 54.840 -0.044 0.000 0.820 109 L CB -0.043 41.965 42.059 -0.086 0.000 0.944 109 L HN 0.211 nan 8.230 nan 0.000 0.452 110 L N -0.235 121.049 121.223 0.103 0.000 2.346 110 L HA 0.411 4.749 4.340 -0.003 0.000 0.274 110 L C -0.083 176.844 176.870 0.094 0.000 1.007 110 L CA -0.708 54.210 54.840 0.130 0.000 0.818 110 L CB 1.970 44.126 42.059 0.161 0.000 1.284 110 L HN -0.025 nan 8.230 nan 0.000 0.424 111 R N 1.053 121.606 120.500 0.089 0.000 2.389 111 R HA 0.164 4.502 4.340 -0.003 0.000 0.295 111 R C 0.967 177.328 176.300 0.101 0.000 1.075 111 R CA -0.288 55.862 56.100 0.083 0.000 1.005 111 R CB 1.063 31.403 30.300 0.067 0.000 0.987 111 R HN 0.667 nan 8.270 nan 0.000 0.452 112 S N 2.372 118.152 115.700 0.134 0.000 2.368 112 S HA -0.214 4.255 4.470 -0.003 0.000 0.226 112 S C 2.094 176.748 174.600 0.090 0.000 1.044 112 S CA 1.725 60.022 58.200 0.161 0.000 1.062 112 S CB -0.392 62.972 63.200 0.274 0.000 0.931 112 S HN 0.961 nan 8.310 nan 0.000 0.440 113 G N 1.668 110.511 108.800 0.072 0.000 2.505 113 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.220 113 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.220 113 G C 1.555 176.479 174.900 0.040 0.000 1.145 113 G CA 1.851 46.977 45.100 0.044 0.000 0.761 113 G HN 0.688 nan 8.290 nan 0.000 0.571 114 K N 0.191 120.621 120.400 0.051 0.000 2.217 114 K HA 0.378 4.696 4.320 -0.003 0.000 0.202 114 K C 1.292 177.919 176.600 0.046 0.000 1.051 114 K CA 0.615 56.930 56.287 0.047 0.000 0.952 114 K CB -0.512 32.021 32.500 0.056 0.000 0.736 114 K HN 0.389 nan 8.250 nan 0.000 0.453 115 L N 2.318 123.573 121.223 0.054 0.000 2.455 115 L HA 0.166 4.504 4.340 -0.003 0.000 0.272 115 L C -1.809 175.080 176.870 0.033 0.000 1.174 115 L CA -1.899 52.971 54.840 0.050 0.000 0.869 115 L CB 0.750 42.847 42.059 0.064 0.000 1.130 115 L HN 0.317 nan 8.230 nan 0.000 0.474 116 P HA 0.297 nan 4.420 nan 0.000 0.276 116 P C 0.133 177.440 177.300 0.011 0.000 1.261 116 P CA 0.077 63.190 63.100 0.020 0.000 0.800 116 P CB 1.006 32.721 31.700 0.025 0.000 1.066 125 L N 0.866 122.035 121.223 -0.090 0.000 2.386 125 L HA 0.496 4.834 4.340 -0.003 0.000 0.271 125 L C 0.113 176.934 176.870 -0.082 0.000 0.993 125 L CA -0.798 54.012 54.840 -0.050 0.000 0.819 125 L CB 1.919 43.977 42.059 -0.002 0.000 1.294 125 L HN 0.863 nan 8.230 nan 0.000 0.414 126 E N 1.691 121.847 120.200 -0.073 0.000 2.415 126 E HA 0.027 4.375 4.350 -0.003 0.000 0.263 126 E C 0.642 177.220 176.600 -0.038 0.000 0.995 126 E CA 0.440 56.766 56.400 -0.125 0.000 0.915 126 E CB 1.719 31.325 29.700 -0.156 0.000 0.951 126 E HN 0.744 nan 8.360 nan 0.000 0.449 127 A N 5.508 128.239 122.820 -0.148 0.000 1.865 127 A HA -0.209 4.110 4.320 -0.003 0.000 0.217 127 A C 1.931 179.496 177.584 -0.032 0.000 1.191 127 A CA 1.631 53.557 52.037 -0.185 0.000 0.623 127 A CB -0.909 17.812 19.000 -0.466 0.000 0.826 127 A HN 0.890 nan 8.150 nan 0.000 0.444 128 W N -0.621 120.712 121.300 0.055 0.000 2.358 128 W HA -0.006 4.652 4.660 -0.003 0.000 0.303 128 W C 2.558 179.084 176.519 0.012 0.000 1.208 128 W CA 0.480 57.846 57.345 0.035 0.000 1.274 128 W CB -0.457 29.015 29.460 0.021 0.000 1.138 128 W HN 0.427 nan 8.180 nan 0.000 0.515 129 G N -0.745 108.220 108.800 0.275 0.000 2.422 129 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.218 129 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.218 129 G C 1.102 176.107 174.900 0.175 0.000 1.140 129 G CA 0.991 46.205 45.100 0.190 0.000 0.775 129 G HN 0.333 nan 8.290 nan 0.000 0.545 130 Y N 1.391 121.741 120.300 0.083 0.000 2.163 130 Y HA -0.010 4.539 4.550 -0.003 0.000 0.288 130 Y C 2.907 178.853 175.900 0.078 0.000 1.136 130 Y CA 1.463 59.599 58.100 0.062 0.000 1.147 130 Y CB -0.037 38.432 38.460 0.015 0.000 0.987 130 Y HN -0.032 nan 8.280 nan 0.000 0.509 131 R N 0.469 121.030 120.500 0.102 0.000 2.091 131 R HA -0.155 4.184 4.340 -0.003 0.000 0.238 131 R C 2.316 178.616 176.300 -0.000 0.000 1.136 131 R CA 1.630 57.766 56.100 0.059 0.000 0.959 131 R CB -1.139 29.303 30.300 0.236 0.000 0.856 131 R HN 0.456 nan 8.270 nan 0.000 0.437 132 L N -0.814 120.413 121.223 0.006 0.000 2.093 132 L HA -0.072 4.267 4.340 -0.003 0.000 0.208 132 L C 2.352 179.219 176.870 -0.005 0.000 1.085 132 L CA 1.442 56.264 54.840 -0.030 0.000 0.755 132 L CB -0.643 41.268 42.059 -0.248 0.000 0.904 132 L HN 0.281 nan 8.230 nan 0.000 0.435 133 G N -1.151 107.625 108.800 -0.040 0.000 2.623 133 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.214 133 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.214 133 G C 1.330 176.149 174.900 -0.135 0.000 1.138 133 G CA 0.088 45.159 45.100 -0.050 0.000 0.794 133 G HN 0.232 nan 8.290 nan 0.000 0.535 134 E N 0.139 120.199 120.200 -0.233 0.000 2.481 134 E HA 0.161 4.509 4.350 -0.003 0.000 0.198 134 E C 2.209 178.768 176.600 -0.069 0.000 1.027 134 E CA -0.260 56.013 56.400 -0.213 0.000 0.900 134 E CB 0.094 29.549 29.700 -0.407 0.000 0.993 134 E HN 0.279 nan 8.360 nan 0.000 0.482 135 M N 0.696 120.285 119.600 -0.019 0.000 2.080 135 M HA -0.156 4.322 4.480 -0.003 0.000 0.260 135 M C 1.901 178.187 176.300 -0.022 0.000 1.068 135 M CA 1.517 56.834 55.300 0.027 0.000 1.109 135 M CB -0.749 31.899 32.600 0.079 0.000 1.342 135 M HN 0.037 nan 8.290 nan 0.000 0.405 136 K N -0.313 120.122 120.400 0.058 0.000 2.032 136 K HA -0.109 4.209 4.320 -0.003 0.000 0.209 136 K C 2.125 178.799 176.600 0.123 0.000 1.048 136 K CA 1.478 57.899 56.287 0.223 0.000 0.927 136 K CB -0.581 32.024 32.500 0.174 0.000 0.712 136 K HN 0.480 nan 8.250 nan 0.000 0.441 137 G N 1.067 109.886 108.800 0.032 0.000 2.422 137 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.218 137 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.218 137 G C 1.350 176.227 174.900 -0.038 0.000 1.140 137 G CA 0.528 45.623 45.100 -0.008 0.000 0.775 137 G HN 0.356 nan 8.290 nan 0.000 0.545 138 E N -0.699 119.489 120.200 -0.019 0.000 2.072 138 E HA -0.142 4.207 4.350 -0.003 0.000 0.190 138 E C 2.056 178.645 176.600 -0.019 0.000 0.982 138 E CA 0.571 56.989 56.400 0.030 0.000 0.803 138 E CB -0.250 29.539 29.700 0.148 0.000 0.755 138 E HN 0.459 nan 8.360 nan 0.000 0.453 139 Y N 1.929 121.965 120.300 -0.440 0.000 2.224 139 Y HA -0.206 4.342 4.550 -0.003 0.000 0.289 139 Y C 2.117 177.829 175.900 -0.312 0.000 1.146 139 Y CA 2.037 59.728 58.100 -0.680 0.000 1.182 139 Y CB -0.255 37.562 38.460 -1.073 0.000 0.983 139 Y HN -0.109 nan 8.280 nan 0.000 0.524 140 K N 0.023 120.143 120.400 -0.465 0.000 2.026 140 K HA -0.194 4.124 4.320 -0.003 0.000 0.208 140 K C 1.705 178.101 176.600 -0.340 0.000 1.048 140 K CA 1.973 57.973 56.287 -0.477 0.000 0.929 140 K CB -0.324 32.028 32.500 -0.245 0.000 0.713 140 K HN 0.275 nan 8.250 nan 0.000 0.439 141 D N 0.987 121.256 120.400 -0.219 0.000 2.149 141 D HA -0.179 4.460 4.640 -0.003 0.000 0.198 141 D C 1.680 177.893 176.300 -0.145 0.000 0.990 141 D CA 1.163 55.059 54.000 -0.174 0.000 0.839 141 D CB -0.316 40.429 40.800 -0.092 0.000 0.948 141 D HN 0.346 nan 8.370 nan 0.000 0.460 142 D N -0.497 119.849 120.400 -0.089 0.000 2.149 142 D HA -0.136 4.502 4.640 -0.003 0.000 0.201 142 D C 1.920 178.162 176.300 -0.096 0.000 0.972 142 D CA 0.257 54.235 54.000 -0.037 0.000 0.835 142 D CB -0.261 40.608 40.800 0.115 0.000 0.966 142 D HN 0.086 nan 8.370 nan 0.000 0.476 143 F N 1.661 121.391 119.950 -0.367 0.000 2.095 143 F HA -0.130 4.395 4.527 -0.003 0.000 0.298 143 F C 2.238 177.870 175.800 -0.279 0.000 1.104 143 F CA 1.552 59.315 58.000 -0.395 0.000 1.232 143 F CB -0.036 38.567 39.000 -0.662 0.000 0.987 143 F HN -0.128 nan 8.300 nan 0.000 0.475 144 K N -0.176 120.105 120.400 -0.199 0.000 2.009 144 K HA -0.251 4.067 4.320 -0.003 0.000 0.210 144 K C 2.250 178.712 176.600 -0.231 0.000 1.049 144 K CA 1.753 57.875 56.287 -0.276 0.000 0.929 144 K CB -0.439 31.782 32.500 -0.465 0.000 0.714 144 K HN 0.189 nan 8.250 nan 0.000 0.440 145 R N 1.135 121.517 120.500 -0.197 0.000 2.133 145 R HA -0.199 4.139 4.340 -0.003 0.000 0.245 145 R C 2.316 178.518 176.300 -0.163 0.000 1.137 145 R CA 2.229 58.239 56.100 -0.150 0.000 0.947 145 R CB -0.221 30.011 30.300 -0.113 0.000 0.865 145 R HN 0.177 nan 8.270 nan 0.000 0.437 146 M N 0.188 119.665 119.600 -0.205 0.000 2.159 146 M HA -0.188 4.290 4.480 -0.003 0.000 0.263 146 M C 2.301 178.450 176.300 -0.252 0.000 1.063 146 M CA 1.484 56.650 55.300 -0.223 0.000 1.110 146 M CB -0.253 32.187 32.600 -0.267 0.000 1.374 146 M HN 0.256 nan 8.290 nan 0.000 0.411 147 L N 0.127 121.156 121.223 -0.323 0.000 1.961 147 L HA -0.186 4.152 4.340 -0.003 0.000 0.209 147 L C 1.731 178.511 176.870 -0.150 0.000 1.075 147 L CA 1.431 56.113 54.840 -0.264 0.000 0.749 147 L CB -0.546 41.361 42.059 -0.254 0.000 0.890 147 L HN 0.298 nan 8.230 nan 0.000 0.433 148 E N -0.305 119.822 120.200 -0.121 0.000 2.428 148 E HA -0.191 4.157 4.350 -0.003 0.000 0.199 148 E C 1.078 177.629 176.600 -0.082 0.000 1.172 148 E CA 0.128 56.479 56.400 -0.082 0.000 0.941 148 E CB 0.014 29.670 29.700 -0.073 0.000 1.001 148 E HN 0.457 nan 8.360 nan 0.000 0.501 149 E N 0.120 120.262 120.200 -0.098 0.000 2.453 149 E HA -0.002 4.346 4.350 -0.003 0.000 0.211 149 E C 0.935 177.489 176.600 -0.077 0.000 0.897 149 E CA 0.064 56.413 56.400 -0.085 0.000 1.063 149 E CB 0.597 30.239 29.700 -0.097 0.000 1.080 149 E HN 0.020 nan 8.360 nan 0.000 0.512 150 Q N -0.131 119.616 119.800 -0.087 0.000 2.175 150 Q HA 0.201 4.540 4.340 -0.003 0.000 0.225 150 Q C 0.184 176.148 176.000 -0.061 0.000 0.837 150 Q CA 0.390 56.148 55.803 -0.075 0.000 1.032 150 Q CB 1.154 29.837 28.738 -0.091 0.000 1.137 150 Q HN 0.363 nan 8.270 nan 0.000 0.483 151 G N 1.965 110.733 108.800 -0.055 0.000 2.371 151 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.299 151 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.299 151 G C -0.240 174.637 174.900 -0.038 0.000 1.014 151 G CA 0.711 45.786 45.100 -0.041 0.000 1.097 151 G HN 0.339 nan 8.290 nan 0.000 0.512 152 E N -0.141 120.031 120.200 -0.048 0.000 2.216 152 E HA 0.330 4.679 4.350 -0.003 0.000 0.260 152 E C 0.249 176.834 176.600 -0.025 0.000 0.880 152 E CA -0.706 55.668 56.400 -0.042 0.000 0.765 152 E CB 0.980 30.638 29.700 -0.069 0.000 1.174 152 E HN 0.494 nan 8.360 nan 0.000 0.417 153 E N 2.328 122.525 120.200 -0.004 0.000 2.452 153 E HA -0.086 4.263 4.350 -0.003 0.000 0.261 153 E C -0.879 175.744 176.600 0.037 0.000 0.987 153 E CA 0.396 56.808 56.400 0.020 0.000 0.926 153 E CB 0.521 30.230 29.700 0.015 0.000 0.934 153 E HN 0.353 nan 8.360 nan 0.000 0.452 154 Y N 2.972 123.240 120.300 -0.053 0.000 2.299 154 Y HA 0.337 4.886 4.550 -0.003 0.000 0.326 154 Y C -0.742 175.129 175.900 -0.047 0.000 1.164 154 Y CA -0.560 57.503 58.100 -0.061 0.000 1.234 154 Y CB 0.776 39.196 38.460 -0.068 0.000 1.219 154 Y HN 0.178 nan 8.280 nan 0.000 0.497 155 V N 5.746 125.046 119.914 -1.022 0.000 2.604 155 V HA 0.337 4.455 4.120 -0.003 0.000 0.305 155 V C 0.791 176.297 176.094 -0.979 0.000 1.043 155 V CA -0.069 61.810 62.300 -0.702 0.000 0.888 155 V CB 0.659 32.303 31.823 -0.297 0.000 0.995 155 V HN 1.110 nan 8.190 nan 0.000 0.429 156 D N 3.437 123.598 120.400 -0.399 0.000 1.968 156 D HA -0.300 4.338 4.640 -0.003 0.000 0.610 156 D C 1.294 177.484 176.300 -0.183 0.000 0.770 156 D CA 2.234 56.140 54.000 -0.156 0.000 1.714 156 D CB -1.044 39.751 40.800 -0.008 0.000 0.305 156 D HN 1.508 nan 8.370 nan 0.000 0.353 157 G N -1.285 107.377 108.800 -0.230 0.000 4.729 157 G HA2 0.498 4.457 3.960 -0.003 0.000 0.258 157 G HA3 0.498 4.457 3.960 -0.003 0.000 0.258 157 G C 0.896 175.398 174.900 -0.663 0.000 1.188 157 G CA 0.889 45.868 45.100 -0.201 0.000 0.866 157 G HN 0.961 nan 8.290 nan 0.000 0.562 158 M N -0.266 118.565 119.600 -1.281 0.000 2.630 158 M HA 0.082 4.560 4.480 -0.003 0.000 0.254 158 M C 1.821 177.258 176.300 -1.437 0.000 1.092 158 M CA 1.082 55.014 55.300 -2.281 0.000 1.087 158 M CB -0.178 31.193 32.600 -2.048 0.000 1.453 158 M HN 0.251 nan 8.290 nan 0.000 0.509 159 E N 0.659 120.062 120.200 -1.329 0.000 2.333 159 E HA -0.194 4.154 4.350 -0.003 0.000 0.198 159 E C 0.719 176.608 176.600 -1.184 0.000 1.007 159 E CA 1.196 56.452 56.400 -1.907 0.000 0.845 159 E CB -0.634 27.919 29.700 -1.912 0.000 0.766 159 E HN 0.862 nan 8.360 nan 0.000 0.507 160 W N -0.738 120.343 121.300 -0.364 0.000 3.220 160 W HA 0.226 4.885 4.660 -0.003 0.000 0.328 160 W C 1.284 177.951 176.519 0.247 0.000 1.205 160 W CA -1.045 56.296 57.345 -0.006 0.000 1.773 160 W CB 0.075 29.576 29.460 0.068 0.000 1.086 160 W HN -0.026 nan 8.180 nan 0.000 0.622 161 W N 0.903 122.267 121.300 0.106 0.000 2.379 161 W HA -0.014 4.644 4.660 -0.003 0.000 0.307 161 W C 0.598 177.208 176.519 0.152 0.000 1.200 161 W CA 0.747 58.173 57.345 0.135 0.000 1.297 161 W CB -1.262 28.225 29.460 0.045 0.000 1.140 161 W HN -0.273 nan 8.180 nan 0.000 0.507 162 N N -0.757 118.060 118.700 0.196 0.000 2.292 162 N HA 0.155 4.894 4.740 -0.003 0.000 0.303 162 N C -1.123 174.226 175.510 -0.267 0.000 1.140 162 N CA -0.738 52.347 53.050 0.057 0.000 0.788 162 N CB 2.008 40.577 38.487 0.137 0.000 1.361 162 N HN -0.255 nan 8.380 nan 0.000 0.489 163 F N 1.929 121.676 119.950 -0.338 0.000 2.444 163 F HA 0.326 4.851 4.527 -0.003 0.000 0.331 163 F C -0.032 175.698 175.800 -0.116 0.000 1.167 163 F CA -0.109 57.702 58.000 -0.314 0.000 1.262 163 F CB 0.389 39.326 39.000 -0.106 0.000 1.196 163 F HN 0.691 nan 8.300 nan 0.000 0.583 164 N N 1.107 119.033 118.700 -1.291 0.000 3.043 164 N HA 0.154 4.892 4.740 -0.003 0.000 0.243 164 N C -0.464 174.468 175.510 -0.964 0.000 1.347 164 N CA -0.672 51.821 53.050 -0.928 0.000 0.896 164 N CB 0.645 38.950 38.487 -0.302 0.000 1.501 164 N HN 0.387 nan 8.380 nan 0.000 0.504 165 E N -0.137 119.740 120.200 -0.538 0.000 2.153 165 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 165 E C 1.740 178.259 176.600 -0.133 0.000 0.988 165 E CA 1.954 58.193 56.400 -0.268 0.000 0.811 165 E CB -0.558 29.066 29.700 -0.127 0.000 0.746 165 E HN 0.842 nan 8.360 nan 0.000 0.466 166 E N 1.057 121.212 120.200 -0.075 0.000 2.153 166 E HA -0.110 4.239 4.350 -0.003 0.000 0.194 166 E C 1.771 178.429 176.600 0.097 0.000 0.988 166 E CA 1.435 57.884 56.400 0.081 0.000 0.811 166 E CB -0.537 29.301 29.700 0.229 0.000 0.746 166 E HN 0.291 nan 8.360 nan 0.000 0.466 167 M N -1.321 118.208 119.600 -0.118 0.000 2.156 167 M HA 0.027 4.505 4.480 -0.003 0.000 0.264 167 M C 2.495 178.766 176.300 -0.050 0.000 1.067 167 M CA 2.024 57.132 55.300 -0.320 0.000 1.131 167 M CB 0.006 32.365 32.600 -0.401 0.000 1.368 167 M HN 0.427 nan 8.290 nan 0.000 0.416 168 M N 0.964 120.579 119.600 0.025 0.000 2.117 168 M HA -0.208 4.270 4.480 -0.003 0.000 0.262 168 M C 1.121 177.476 176.300 0.092 0.000 1.065 168 M CA 1.964 57.363 55.300 0.165 0.000 1.114 168 M CB -0.428 32.324 32.600 0.254 0.000 1.361 168 M HN 0.212 nan 8.290 nan 0.000 0.408 169 D N -1.134 119.285 120.400 0.031 0.000 2.117 169 D HA -0.155 4.483 4.640 -0.003 0.000 0.198 169 D C 1.832 178.115 176.300 -0.029 0.000 0.982 169 D CA 1.442 55.427 54.000 -0.026 0.000 0.828 169 D CB -0.490 40.253 40.800 -0.095 0.000 0.967 169 D HN 0.437 nan 8.370 nan 0.000 0.464 170 Y N 1.221 121.499 120.300 -0.037 0.000 2.242 170 Y HA -0.113 4.435 4.550 -0.003 0.000 0.291 170 Y C 2.217 178.120 175.900 0.006 0.000 1.137 170 Y CA 1.121 59.205 58.100 -0.026 0.000 1.181 170 Y CB -0.425 37.980 38.460 -0.092 0.000 0.989 170 Y HN 0.034 nan 8.280 nan 0.000 0.527 171 N N -0.403 118.400 118.700 0.173 0.000 2.120 171 N HA -0.179 4.559 4.740 -0.003 0.000 0.188 171 N C 1.751 177.351 175.510 0.151 0.000 1.024 171 N CA 1.302 54.444 53.050 0.153 0.000 0.852 171 N CB -0.114 38.454 38.487 0.135 0.000 1.003 171 N HN 0.088 nan 8.380 nan 0.000 0.424 172 V N 0.816 120.802 119.914 0.119 0.000 2.343 172 V HA -0.193 3.926 4.120 -0.003 0.000 0.247 172 V C 2.396 178.522 176.094 0.053 0.000 1.051 172 V CA 1.568 63.927 62.300 0.098 0.000 1.036 172 V CB -0.626 31.211 31.823 0.023 0.000 0.654 172 V HN 0.371 nan 8.190 nan 0.000 0.451 173 Q N 0.078 119.892 119.800 0.023 0.000 2.167 173 Q HA -0.193 4.145 4.340 -0.003 0.000 0.202 173 Q C 1.755 177.784 176.000 0.048 0.000 0.970 173 Q CA 1.747 57.551 55.803 0.002 0.000 0.855 173 Q CB -0.449 28.276 28.738 -0.021 0.000 0.911 173 Q HN 0.631 nan 8.270 nan 0.000 0.438 174 D N -1.415 119.046 120.400 0.103 0.000 2.144 174 D HA -0.107 4.531 4.640 -0.003 0.000 0.199 174 D C 1.638 177.990 176.300 0.085 0.000 0.984 174 D CA 1.094 55.157 54.000 0.105 0.000 0.834 174 D CB 0.123 41.011 40.800 0.146 0.000 0.955 174 D HN 0.137 nan 8.370 nan 0.000 0.465 175 V N 0.531 120.522 119.914 0.128 0.000 2.548 175 V HA -0.167 3.951 4.120 -0.003 0.000 0.249 175 V C 2.583 178.725 176.094 0.080 0.000 1.055 175 V CA 1.418 63.802 62.300 0.139 0.000 1.065 175 V CB -0.452 31.515 31.823 0.240 0.000 0.681 175 V HN 0.207 nan 8.190 nan 0.000 0.462 176 V N -1.920 118.036 119.914 0.070 0.000 2.358 176 V HA -0.125 3.993 4.120 -0.003 0.000 0.246 176 V C 2.196 178.159 176.094 -0.219 0.000 1.047 176 V CA 1.889 64.163 62.300 -0.043 0.000 1.035 176 V CB -0.806 30.948 31.823 -0.115 0.000 0.658 176 V HN 0.276 nan 8.190 nan 0.000 0.452 177 V N 1.097 120.883 119.914 -0.213 0.000 2.358 177 V HA -0.211 3.907 4.120 -0.003 0.000 0.246 177 V C 2.837 178.722 176.094 -0.350 0.000 1.047 177 V CA 2.685 64.757 62.300 -0.381 0.000 1.035 177 V CB -1.220 30.530 31.823 -0.122 0.000 0.658 177 V HN 0.652 nan 8.190 nan 0.000 0.452 178 T N -0.478 113.980 114.554 -0.160 0.000 2.788 178 T HA -0.222 4.126 4.350 -0.003 0.000 0.268 178 T C 1.950 176.597 174.700 -0.088 0.000 1.044 178 T CA 1.726 63.780 62.100 -0.077 0.000 1.139 178 T CB -0.172 68.723 68.868 0.045 0.000 0.867 178 T HN 0.469 nan 8.240 nan 0.000 0.454 179 K N 1.012 121.327 120.400 -0.140 0.000 2.057 179 K HA -0.011 4.308 4.320 -0.003 0.000 0.207 179 K C 2.468 178.965 176.600 -0.173 0.000 1.049 179 K CA 1.220 57.418 56.287 -0.148 0.000 0.931 179 K CB -0.270 32.045 32.500 -0.309 0.000 0.714 179 K HN 0.278 nan 8.250 nan 0.000 0.440 180 A N 1.598 124.209 122.820 -0.349 0.000 1.930 180 A HA -0.101 4.217 4.320 -0.003 0.000 0.217 180 A C 2.114 179.488 177.584 -0.350 0.000 1.175 180 A CA 0.936 52.702 52.037 -0.452 0.000 0.627 180 A CB -0.546 17.880 19.000 -0.957 0.000 0.815 180 A HN 0.409 nan 8.150 nan 0.000 0.443 181 L N -0.870 120.152 121.223 -0.336 0.000 2.017 181 L HA -0.160 4.179 4.340 -0.003 0.000 0.208 181 L C 2.521 179.427 176.870 0.060 0.000 1.073 181 L CA 1.776 56.601 54.840 -0.025 0.000 0.745 181 L CB -0.323 41.772 42.059 0.060 0.000 0.894 181 L HN 0.489 nan 8.230 nan 0.000 0.432 182 L N 0.372 121.613 121.223 0.030 0.000 1.971 182 L HA -0.292 4.046 4.340 -0.003 0.000 0.215 182 L C 2.306 179.186 176.870 0.017 0.000 1.072 182 L CA 2.031 56.901 54.840 0.049 0.000 0.758 182 L CB -0.615 41.480 42.059 0.061 0.000 0.889 182 L HN 0.242 nan 8.230 nan 0.000 0.433 183 E N -0.624 119.587 120.200 0.018 0.000 2.085 183 E HA -0.296 4.053 4.350 -0.003 0.000 0.194 183 E C 2.210 178.837 176.600 0.045 0.000 0.994 183 E CA 1.594 58.007 56.400 0.022 0.000 0.801 183 E CB -0.192 29.534 29.700 0.043 0.000 0.743 183 E HN 0.466 nan 8.360 nan 0.000 0.453 184 K N 0.782 121.234 120.400 0.086 0.000 2.026 184 K HA -0.166 4.153 4.320 -0.003 0.000 0.208 184 K C 2.090 178.775 176.600 0.141 0.000 1.048 184 K CA 1.053 57.430 56.287 0.151 0.000 0.929 184 K CB -0.055 32.593 32.500 0.248 0.000 0.713 184 K HN 0.095 nan 8.250 nan 0.000 0.439 185 L N 0.895 122.191 121.223 0.121 0.000 2.056 185 L HA -0.167 4.171 4.340 -0.003 0.000 0.207 185 L C 2.301 179.207 176.870 0.060 0.000 1.078 185 L CA 0.943 55.848 54.840 0.108 0.000 0.749 185 L CB -0.315 41.815 42.059 0.118 0.000 0.901 185 L HN 0.220 nan 8.230 nan 0.000 0.433 186 L N -0.383 120.763 121.223 -0.128 0.000 2.362 186 L HA -0.105 4.233 4.340 -0.003 0.000 0.219 186 L C 2.528 179.368 176.870 -0.051 0.000 1.134 186 L CA 0.944 55.547 54.840 -0.395 0.000 0.807 186 L CB -0.491 41.304 42.059 -0.440 0.000 0.927 186 L HN 0.366 nan 8.230 nan 0.000 0.447 187 S N -2.195 113.537 115.700 0.054 0.000 2.607 187 S HA -0.082 4.386 4.470 -0.003 0.000 0.224 187 S C 0.790 175.481 174.600 0.151 0.000 0.969 187 S CA -0.186 58.077 58.200 0.104 0.000 0.927 187 S CB -0.339 62.922 63.200 0.102 0.000 0.772 187 S HN 0.282 nan 8.310 nan 0.000 0.533 188 D N 1.962 122.487 120.400 0.207 0.000 2.422 188 D HA 0.335 4.973 4.640 -0.003 0.000 0.227 188 D C 1.294 177.747 176.300 0.256 0.000 1.190 188 D CA 0.155 54.295 54.000 0.234 0.000 0.905 188 D CB 1.214 42.170 40.800 0.260 0.000 1.034 188 D HN 0.396 nan 8.370 nan 0.000 0.507 189 K N 2.985 123.492 120.400 0.178 0.000 2.218 189 K HA -0.246 4.072 4.320 -0.003 0.000 0.205 189 K C 1.779 178.415 176.600 0.060 0.000 1.046 189 K CA 2.036 58.401 56.287 0.131 0.000 0.933 189 K CB -1.049 31.517 32.500 0.110 0.000 0.728 189 K HN 0.707 nan 8.250 nan 0.000 0.454 190 H N -1.531 117.505 119.070 -0.057 0.000 2.387 190 H HA -0.056 4.498 4.556 -0.003 0.000 0.299 190 H C 1.646 176.702 175.328 -0.453 0.000 1.090 190 H CA 2.320 58.204 56.048 -0.274 0.000 1.332 190 H CB -0.014 29.476 29.762 -0.453 0.000 1.386 190 H HN 0.614 nan 8.280 nan 0.000 0.516 191 Y N -1.798 118.372 120.300 -0.216 0.000 2.476 191 Y HA 0.190 4.738 4.550 -0.003 0.000 0.283 191 Y C -0.165 175.160 175.900 -0.958 0.000 1.109 191 Y CA -0.082 57.675 58.100 -0.572 0.000 1.246 191 Y CB 0.585 38.678 38.460 -0.610 0.000 1.068 191 Y HN 0.016 nan 8.280 nan 0.000 0.552 192 F N 0.640 120.506 119.950 -0.140 0.000 2.577 192 F HA 0.440 4.966 4.527 -0.003 0.000 0.344 192 F C -2.604 173.153 175.800 -0.073 0.000 1.145 192 F CA -3.488 54.286 58.000 -0.376 0.000 0.996 192 F CB 1.094 39.690 39.000 -0.673 0.000 1.248 192 F HN -0.296 nan 8.300 nan 0.000 0.447 193 P HA -0.015 nan 4.420 nan 0.000 0.260 193 P C -1.986 175.484 177.300 0.283 0.000 1.172 193 P CA -0.544 62.684 63.100 0.214 0.000 0.760 193 P CB 0.449 32.272 31.700 0.206 0.000 0.773 194 P HA -0.194 nan 4.420 nan 0.000 0.218 194 P C 0.893 178.264 177.300 0.117 0.000 1.148 194 P CA 1.408 64.597 63.100 0.149 0.000 0.822 194 P CB -0.125 31.638 31.700 0.104 0.000 0.784 195 E N -0.704 119.550 120.200 0.089 0.000 2.333 195 E HA -0.056 4.292 4.350 -0.003 0.000 0.198 195 E C 0.505 177.102 176.600 -0.005 0.000 1.007 195 E CA 0.574 56.997 56.400 0.038 0.000 0.845 195 E CB -0.496 29.218 29.700 0.022 0.000 0.766 195 E HN 0.309 nan 8.360 nan 0.000 0.507 196 I N 1.647 122.213 120.570 -0.005 0.000 2.377 196 I HA 0.136 4.304 4.170 -0.003 0.000 0.293 196 I C -0.305 175.691 176.117 -0.201 0.000 0.987 196 I CA -1.032 60.136 61.300 -0.221 0.000 1.185 196 I CB 1.306 38.952 38.000 -0.591 0.000 1.341 196 I HN -0.144 nan 8.210 nan 0.000 0.455 197 D N 5.870 126.138 120.400 -0.220 0.000 2.393 197 D HA 0.127 4.765 4.640 -0.003 0.000 0.232 197 D C 0.478 176.638 176.300 -0.232 0.000 1.192 197 D CA -0.064 53.859 54.000 -0.129 0.000 0.882 197 D CB 0.454 41.191 40.800 -0.106 0.000 1.038 197 D HN 0.297 nan 8.370 nan 0.000 0.499 198 F N 1.182 121.059 119.950 -0.121 0.000 2.771 198 F HA -0.046 4.479 4.527 -0.003 0.000 0.299 198 F C 2.436 178.163 175.800 -0.121 0.000 1.177 198 F CA 0.758 58.697 58.000 -0.101 0.000 1.450 198 F CB -0.017 38.870 39.000 -0.188 0.000 1.114 198 F HN 0.373 nan 8.300 nan 0.000 0.587 199 T N -4.503 109.959 114.554 -0.153 0.000 3.122 199 T HA 0.066 4.414 4.350 -0.003 0.000 0.250 199 T C 0.544 175.044 174.700 -0.333 0.000 1.067 199 T CA 0.206 62.042 62.100 -0.440 0.000 0.966 199 T CB -0.165 68.102 68.868 -1.003 0.000 1.002 199 T HN 0.128 nan 8.240 nan 0.000 0.542 200 D N 1.094 121.378 120.400 -0.193 0.000 2.837 200 D HA 0.294 4.932 4.640 -0.003 0.000 0.340 200 D C -0.188 176.036 176.300 -0.127 0.000 1.451 200 D CA -0.407 53.510 54.000 -0.138 0.000 0.798 200 D CB 0.828 41.558 40.800 -0.116 0.000 1.169 200 D HN 0.387 nan 8.370 nan 0.000 0.449 201 V N -2.857 116.988 119.914 -0.114 0.000 3.102 201 V HA 0.992 5.110 4.120 -0.003 0.000 0.312 201 V C 0.786 176.841 176.094 -0.064 0.000 1.135 201 V CA -0.695 61.539 62.300 -0.109 0.000 1.022 201 V CB 1.289 33.014 31.823 -0.163 0.000 1.056 201 V HN 0.009 nan 8.190 nan 0.000 0.436 202 G N 0.125 108.881 108.800 -0.074 0.000 2.599 202 G HA2 0.337 4.295 3.960 -0.003 0.000 0.264 202 G HA3 0.337 4.295 3.960 -0.003 0.000 0.264 202 G C 0.156 175.020 174.900 -0.059 0.000 1.200 202 G CA 0.220 45.280 45.100 -0.067 0.000 0.896 202 G HN 1.367 nan 8.290 nan 0.000 0.536 203 Y N -0.961 119.314 120.300 -0.043 0.000 2.181 203 Y HA -0.164 4.384 4.550 -0.003 0.000 0.288 203 Y C 2.743 178.674 175.900 0.051 0.000 1.146 203 Y CA 2.155 60.216 58.100 -0.064 0.000 1.164 203 Y CB -1.188 37.290 38.460 0.030 0.000 0.982 203 Y HN 0.496 nan 8.280 nan 0.000 0.515 204 T N -2.823 111.345 114.554 -0.643 0.000 2.788 204 T HA -0.179 4.169 4.350 -0.003 0.000 0.268 204 T C 1.706 176.396 174.700 -0.017 0.000 1.044 204 T CA 1.883 63.835 62.100 -0.246 0.000 1.139 204 T CB -1.237 67.389 68.868 -0.403 0.000 0.867 204 T HN 0.481 nan 8.240 nan 0.000 0.454 205 T N 1.092 115.600 114.554 -0.077 0.000 2.777 205 T HA 0.076 4.424 4.350 -0.003 0.000 0.266 205 T C 1.281 176.012 174.700 0.051 0.000 1.040 205 T CA 1.155 63.238 62.100 -0.028 0.000 1.141 205 T CB -0.625 68.187 68.868 -0.092 0.000 0.868 205 T HN 0.426 nan 8.240 nan 0.000 0.444 206 F N 0.488 120.370 119.950 -0.114 0.000 2.065 206 F HA -0.164 4.361 4.527 -0.003 0.000 0.298 206 F C 1.824 177.609 175.800 -0.025 0.000 1.112 206 F CA 1.465 59.413 58.000 -0.087 0.000 1.212 206 F CB -0.413 38.327 39.000 -0.434 0.000 0.975 206 F HN 0.269 nan 8.300 nan 0.000 0.476 207 W N 0.029 121.559 121.300 0.383 0.000 2.418 207 W HA -0.107 4.552 4.660 -0.003 0.000 0.292 207 W C 2.897 179.494 176.519 0.129 0.000 1.213 207 W CA 0.947 58.440 57.345 0.245 0.000 1.283 207 W CB -0.880 28.727 29.460 0.245 0.000 1.119 207 W HN 0.117 nan 8.180 nan 0.000 0.542 208 S N -0.150 115.734 115.700 0.306 0.000 2.414 208 S HA -0.106 4.362 4.470 -0.003 0.000 0.227 208 S C 1.448 176.133 174.600 0.142 0.000 1.022 208 S CA 1.003 59.320 58.200 0.195 0.000 0.958 208 S CB -0.292 62.987 63.200 0.133 0.000 0.797 208 S HN 0.129 nan 8.310 nan 0.000 0.493 209 E N 2.081 122.369 120.200 0.148 0.000 2.442 209 E HA 0.158 4.507 4.350 -0.003 0.000 0.195 209 E C 0.983 177.702 176.600 0.198 0.000 1.030 209 E CA 0.391 56.892 56.400 0.169 0.000 0.869 209 E CB 0.160 29.951 29.700 0.152 0.000 0.857 209 E HN 0.746 nan 8.360 nan 0.000 0.505 210 S N 0.312 116.063 115.700 0.086 0.000 2.693 210 S HA 0.359 4.828 4.470 -0.003 0.000 0.276 210 S C 0.260 174.775 174.600 -0.143 0.000 1.192 210 S CA -0.932 57.155 58.200 -0.189 0.000 0.994 210 S CB 1.415 64.326 63.200 -0.482 0.000 1.012 210 S HN 0.039 nan 8.310 nan 0.000 0.550 211 L N 1.679 122.736 121.223 -0.278 0.000 2.525 211 L HA 0.136 4.474 4.340 -0.003 0.000 0.278 211 L C 1.854 178.725 176.870 0.002 0.000 1.218 211 L CA 0.568 55.310 54.840 -0.163 0.000 0.878 211 L CB -0.164 41.732 42.059 -0.272 0.000 1.127 211 L HN 1.037 nan 8.230 nan 0.000 0.492 212 E N 3.339 123.589 120.200 0.084 0.000 2.147 212 E HA -0.306 4.042 4.350 -0.003 0.000 0.199 212 E C 1.723 178.457 176.600 0.223 0.000 1.005 212 E CA 1.536 58.051 56.400 0.192 0.000 0.810 212 E CB 0.083 29.948 29.700 0.276 0.000 0.736 212 E HN 0.904 nan 8.360 nan 0.000 0.460 213 A N 0.436 123.378 122.820 0.204 0.000 1.948 213 A HA -0.193 4.126 4.320 -0.003 0.000 0.220 213 A C 2.404 180.138 177.584 0.250 0.000 1.177 213 A CA 1.697 53.876 52.037 0.237 0.000 0.636 213 A CB -0.740 18.413 19.000 0.255 0.000 0.815 213 A HN 0.248 nan 8.150 nan 0.000 0.449 214 V N 0.462 120.523 119.914 0.245 0.000 2.295 214 V HA -0.278 3.841 4.120 -0.003 0.000 0.246 214 V C 2.402 178.829 176.094 0.556 0.000 1.049 214 V CA 2.538 65.066 62.300 0.381 0.000 1.024 214 V CB -0.825 31.158 31.823 0.265 0.000 0.648 214 V HN 0.741 nan 8.190 nan 0.000 0.447 215 D N 0.041 120.696 120.400 0.425 0.000 2.097 215 D HA -0.160 4.478 4.640 -0.003 0.000 0.195 215 D C 1.981 178.337 176.300 0.093 0.000 0.989 215 D CA 1.589 55.712 54.000 0.204 0.000 0.827 215 D CB -0.207 40.697 40.800 0.172 0.000 0.966 215 D HN 0.426 nan 8.370 nan 0.000 0.456 216 I N 0.428 121.092 120.570 0.158 0.000 2.179 216 I HA -0.201 3.968 4.170 -0.003 0.000 0.242 216 I C 2.311 178.507 176.117 0.132 0.000 1.088 216 I CA 1.002 62.382 61.300 0.132 0.000 1.357 216 I CB -0.262 37.864 38.000 0.209 0.000 1.051 216 I HN 0.058 nan 8.210 nan 0.000 0.409 217 E N 0.161 120.463 120.200 0.169 0.000 2.110 217 E HA -0.228 4.121 4.350 -0.003 0.000 0.193 217 E C 2.104 178.726 176.600 0.037 0.000 0.988 217 E CA 1.471 57.933 56.400 0.103 0.000 0.804 217 E CB -0.390 29.355 29.700 0.075 0.000 0.745 217 E HN 0.608 nan 8.360 nan 0.000 0.458 218 H N 0.046 119.176 119.070 0.100 0.000 2.389 218 H HA 0.069 4.624 4.556 -0.003 0.000 0.299 218 H C 2.208 177.616 175.328 0.132 0.000 1.081 218 H CA 1.320 57.432 56.048 0.105 0.000 1.345 218 H CB 0.142 29.971 29.762 0.112 0.000 1.393 218 H HN -0.002 nan 8.280 nan 0.000 0.520 219 R N -0.091 120.465 120.500 0.093 0.000 2.090 219 R HA 0.019 4.357 4.340 -0.003 0.000 0.228 219 R C 2.465 178.814 176.300 0.082 0.000 1.110 219 R CA 0.872 56.984 56.100 0.020 0.000 0.973 219 R CB -0.093 30.147 30.300 -0.100 0.000 0.869 219 R HN 0.275 nan 8.270 nan 0.000 0.440 220 A N 1.294 124.153 122.820 0.065 0.000 1.877 220 A HA -0.109 4.209 4.320 -0.003 0.000 0.216 220 A C 2.357 180.006 177.584 0.108 0.000 1.186 220 A CA 1.695 53.758 52.037 0.044 0.000 0.620 220 A CB -0.660 18.374 19.000 0.058 0.000 0.822 220 A HN 0.383 nan 8.150 nan 0.000 0.443 221 A N -1.477 121.432 122.820 0.149 0.000 1.933 221 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 221 A C 2.108 179.860 177.584 0.280 0.000 1.175 221 A CA 1.328 53.471 52.037 0.175 0.000 0.628 221 A CB -0.847 18.201 19.000 0.080 0.000 0.814 221 A HN 0.833 nan 8.150 nan 0.000 0.444 222 W N 0.341 121.762 121.300 0.202 0.000 2.355 222 W HA -0.182 4.476 4.660 -0.003 0.000 0.309 222 W C 1.817 178.300 176.519 -0.059 0.000 1.206 222 W CA 1.935 59.312 57.345 0.054 0.000 1.284 222 W CB -0.387 29.056 29.460 -0.029 0.000 1.145 222 W HN 0.373 nan 8.180 nan 0.000 0.502 223 L N 1.035 122.358 121.223 0.166 0.000 2.093 223 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 223 L C 2.319 179.153 176.870 -0.059 0.000 1.085 223 L CA 1.838 56.669 54.840 -0.015 0.000 0.755 223 L CB -1.060 40.944 42.059 -0.092 0.000 0.904 223 L HN -0.086 nan 8.230 nan 0.000 0.435 224 L N -0.588 120.645 121.223 0.015 0.000 2.217 224 L HA -0.051 4.287 4.340 -0.003 0.000 0.211 224 L C 2.623 179.504 176.870 0.018 0.000 1.107 224 L CA 0.782 55.661 54.840 0.065 0.000 0.783 224 L CB -0.821 41.325 42.059 0.145 0.000 0.919 224 L HN 0.364 nan 8.230 nan 0.000 0.442 225 A N 0.408 123.201 122.820 -0.044 0.000 1.898 225 A HA -0.232 4.086 4.320 -0.003 0.000 0.216 225 A C 2.314 179.800 177.584 -0.165 0.000 1.181 225 A CA 1.860 53.835 52.037 -0.103 0.000 0.620 225 A CB -0.315 18.570 19.000 -0.192 0.000 0.819 225 A HN 0.237 nan 8.150 nan 0.000 0.442 226 K N 0.185 120.435 120.400 -0.251 0.000 2.097 226 K HA -0.167 4.151 4.320 -0.003 0.000 0.205 226 K C 2.159 178.620 176.600 -0.231 0.000 1.050 226 K CA 1.960 58.049 56.287 -0.329 0.000 0.938 226 K CB -0.412 31.800 32.500 -0.480 0.000 0.718 226 K HN 0.590 nan 8.250 nan 0.000 0.442 227 Q N 0.485 120.221 119.800 -0.107 0.000 2.061 227 Q HA -0.207 4.131 4.340 -0.003 0.000 0.204 227 Q C 1.688 177.718 176.000 0.050 0.000 0.984 227 Q CA 1.976 57.785 55.803 0.009 0.000 0.846 227 Q CB -0.064 28.749 28.738 0.126 0.000 0.902 227 Q HN 0.493 nan 8.270 nan 0.000 0.421 228 E N 0.001 120.245 120.200 0.073 0.000 2.077 228 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 228 E C 2.205 178.958 176.600 0.255 0.000 0.989 228 E CA 0.929 57.420 56.400 0.152 0.000 0.800 228 E CB -0.076 29.696 29.700 0.120 0.000 0.746 228 E HN 0.306 nan 8.360 nan 0.000 0.452 229 R N 0.615 121.185 120.500 0.116 0.000 2.096 229 R HA -0.094 4.245 4.340 -0.003 0.000 0.235 229 R C 2.084 178.548 176.300 0.273 0.000 1.127 229 R CA 1.126 57.299 56.100 0.121 0.000 0.968 229 R CB -0.078 30.188 30.300 -0.057 0.000 0.861 229 R HN 0.144 nan 8.270 nan 0.000 0.440 230 N N -0.232 118.543 118.700 0.125 0.000 2.084 230 N HA -0.064 4.675 4.740 -0.003 0.000 0.190 230 N C 1.020 176.764 175.510 0.391 0.000 1.030 230 N CA 1.450 54.607 53.050 0.177 0.000 0.849 230 N CB -0.365 37.985 38.487 -0.228 0.000 1.012 230 N HN 0.340 nan 8.380 nan 0.000 0.423 231 G N 0.089 108.962 108.800 0.122 0.000 2.795 231 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.664 231 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.664 231 G C -1.207 173.753 174.900 0.099 0.000 1.381 231 G CA -0.530 44.434 45.100 -0.226 0.000 0.853 231 G HN 0.201 nan 8.290 nan 0.000 0.545 232 F N 1.930 121.863 119.950 -0.029 0.000 2.402 232 F HA 0.628 5.153 4.527 -0.003 0.000 0.355 232 F C -1.940 173.925 175.800 0.109 0.000 1.123 232 F CA -2.812 55.261 58.000 0.121 0.000 1.021 232 F CB 1.942 41.062 39.000 0.199 0.000 1.160 232 F HN 0.242 nan 8.300 nan 0.000 0.451 233 P HA -0.003 nan 4.420 nan 0.000 0.262 233 P C -1.231 176.267 177.300 0.331 0.000 1.182 233 P CA 0.647 63.911 63.100 0.273 0.000 0.761 233 P CB 0.123 31.952 31.700 0.214 0.000 0.795 234 F N 2.993 122.886 119.950 -0.096 0.000 2.529 234 F HA 0.319 4.844 4.527 -0.003 0.000 0.320 234 F C -0.202 175.319 175.800 -0.465 0.000 1.118 234 F CA -1.004 56.751 58.000 -0.409 0.000 0.915 234 F CB 1.505 40.219 39.000 -0.476 0.000 1.161 234 F HN 0.099 nan 8.300 nan 0.000 0.445 235 D N 4.253 123.847 120.400 -1.344 0.000 2.517 235 D HA 0.134 4.773 4.640 -0.003 0.000 0.220 235 D C 1.040 176.742 176.300 -0.996 0.000 1.158 235 D CA 0.268 53.586 54.000 -1.138 0.000 0.992 235 D CB 0.811 40.841 40.800 -1.284 0.000 1.058 235 D HN 0.677 nan 8.370 nan 0.000 0.516 236 T N 2.090 116.311 114.554 -0.555 0.000 2.665 236 T HA -0.227 4.121 4.350 -0.003 0.000 0.268 236 T C 1.760 176.353 174.700 -0.177 0.000 1.035 236 T CA 1.278 63.251 62.100 -0.212 0.000 1.151 236 T CB 0.090 68.980 68.868 0.038 0.000 0.862 236 T HN 0.384 nan 8.240 nan 0.000 0.438 237 K N 0.900 121.194 120.400 -0.176 0.000 2.026 237 K HA -0.050 4.268 4.320 -0.003 0.000 0.208 237 K C 2.529 179.056 176.600 -0.122 0.000 1.048 237 K CA 1.247 57.468 56.287 -0.110 0.000 0.929 237 K CB -0.356 32.088 32.500 -0.094 0.000 0.713 237 K HN 0.288 nan 8.250 nan 0.000 0.439 238 A N 1.160 123.855 122.820 -0.208 0.000 1.908 238 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 238 A C 1.970 179.484 177.584 -0.117 0.000 1.181 238 A CA 1.394 53.331 52.037 -0.167 0.000 0.627 238 A CB -0.480 18.380 19.000 -0.233 0.000 0.818 238 A HN 0.296 nan 8.150 nan 0.000 0.445 239 I N 0.062 120.528 120.570 -0.174 0.000 2.439 239 I HA -0.142 4.026 4.170 -0.003 0.000 0.251 239 I C 2.174 178.345 176.117 0.090 0.000 1.139 239 I CA 1.143 62.439 61.300 -0.006 0.000 1.438 239 I CB -1.570 36.475 38.000 0.075 0.000 1.085 239 I HN 0.470 nan 8.210 nan 0.000 0.427 240 E N 0.723 120.964 120.200 0.069 0.000 2.106 240 E HA -0.213 4.135 4.350 -0.003 0.000 0.192 240 E C 1.958 178.624 176.600 0.111 0.000 0.984 240 E CA 1.018 57.500 56.400 0.138 0.000 0.806 240 E CB -0.009 29.747 29.700 0.092 0.000 0.750 240 E HN 0.529 nan 8.360 nan 0.000 0.458 241 E N 0.590 120.816 120.200 0.044 0.000 2.072 241 E HA -0.160 4.189 4.350 -0.003 0.000 0.190 241 E C 2.014 178.632 176.600 0.030 0.000 0.982 241 E CA 0.465 56.877 56.400 0.020 0.000 0.803 241 E CB 0.008 29.709 29.700 0.001 0.000 0.755 241 E HN 0.076 nan 8.360 nan 0.000 0.453 242 L N 0.302 121.555 121.223 0.049 0.000 2.131 242 L HA -0.184 4.154 4.340 -0.003 0.000 0.210 242 L C 2.153 179.058 176.870 0.058 0.000 1.092 242 L CA 1.530 56.394 54.840 0.040 0.000 0.759 242 L CB -0.451 41.642 42.059 0.057 0.000 0.903 242 L HN 0.165 nan 8.230 nan 0.000 0.435 243 Y N -0.562 119.709 120.300 -0.049 0.000 2.181 243 Y HA -0.173 4.375 4.550 -0.003 0.000 0.288 243 Y C 2.327 178.188 175.900 -0.065 0.000 1.146 243 Y CA 1.730 59.792 58.100 -0.062 0.000 1.164 243 Y CB -0.777 37.665 38.460 -0.030 0.000 0.982 243 Y HN 0.031 nan 8.280 nan 0.000 0.515 244 V N 0.757 120.588 119.914 -0.137 0.000 2.295 244 V HA -0.292 3.826 4.120 -0.003 0.000 0.246 244 V C 2.452 178.458 176.094 -0.146 0.000 1.049 244 V CA 2.261 64.424 62.300 -0.227 0.000 1.024 244 V CB -0.671 31.074 31.823 -0.130 0.000 0.648 244 V HN 0.450 nan 8.190 nan 0.000 0.447 245 E N 0.036 120.189 120.200 -0.077 0.000 2.058 245 E HA -0.231 4.117 4.350 -0.003 0.000 0.194 245 E C 2.245 178.797 176.600 -0.081 0.000 0.997 245 E CA 1.600 57.968 56.400 -0.054 0.000 0.801 245 E CB -0.143 29.546 29.700 -0.017 0.000 0.746 245 E HN 0.566 nan 8.360 nan 0.000 0.450 246 L N 0.355 121.504 121.223 -0.123 0.000 2.046 246 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 246 L C 2.716 179.519 176.870 -0.112 0.000 1.077 246 L CA 1.036 55.778 54.840 -0.163 0.000 0.747 246 L CB -0.483 41.459 42.059 -0.194 0.000 0.896 246 L HN 0.212 nan 8.230 nan 0.000 0.432 247 A N 0.017 122.764 122.820 -0.122 0.000 1.972 247 A HA -0.157 4.162 4.320 -0.003 0.000 0.219 247 A C 2.498 180.023 177.584 -0.098 0.000 1.169 247 A CA 1.730 53.683 52.037 -0.139 0.000 0.635 247 A CB -0.588 18.228 19.000 -0.307 0.000 0.810 247 A HN 0.414 nan 8.150 nan 0.000 0.446 248 A N -1.068 121.699 122.820 -0.088 0.000 1.929 248 A HA -0.060 4.258 4.320 -0.003 0.000 0.216 248 A C 2.241 179.817 177.584 -0.013 0.000 1.176 248 A CA 1.220 53.229 52.037 -0.046 0.000 0.628 248 A CB -0.383 18.593 19.000 -0.041 0.000 0.816 248 A HN 0.332 nan 8.150 nan 0.000 0.444 249 R N -0.281 120.211 120.500 -0.014 0.000 2.115 249 R HA -0.038 4.301 4.340 -0.003 0.000 0.226 249 R C 2.307 178.625 176.300 0.029 0.000 1.100 249 R CA 1.327 57.439 56.100 0.020 0.000 0.980 249 R CB -0.470 29.849 30.300 0.031 0.000 0.875 249 R HN 0.666 nan 8.270 nan 0.000 0.445 250 R N -0.091 120.395 120.500 -0.022 0.000 2.066 250 R HA -0.050 4.288 4.340 -0.003 0.000 0.232 250 R C 2.148 178.518 176.300 0.116 0.000 1.131 250 R CA 1.864 57.945 56.100 -0.032 0.000 0.955 250 R CB -0.115 30.098 30.300 -0.145 0.000 0.851 250 R HN 0.028 nan 8.270 nan 0.000 0.432 251 S N 0.688 116.427 115.700 0.065 0.000 2.353 251 S HA -0.194 4.274 4.470 -0.003 0.000 0.222 251 S C 1.697 176.354 174.600 0.095 0.000 1.035 251 S CA 1.675 59.923 58.200 0.079 0.000 1.025 251 S CB -0.365 62.853 63.200 0.030 0.000 0.902 251 S HN 0.397 nan 8.310 nan 0.000 0.440 252 E N 1.407 121.651 120.200 0.074 0.000 2.118 252 E HA -0.085 4.263 4.350 -0.003 0.000 0.195 252 E C 1.799 178.460 176.600 0.102 0.000 0.992 252 E CA 1.128 57.570 56.400 0.071 0.000 0.804 252 E CB -0.450 29.282 29.700 0.053 0.000 0.741 252 E HN 0.500 nan 8.360 nan 0.000 0.458 253 L N -0.273 121.043 121.223 0.156 0.000 2.217 253 L HA -0.080 4.258 4.340 -0.003 0.000 0.211 253 L C 2.273 179.267 176.870 0.207 0.000 1.107 253 L CA 0.395 55.360 54.840 0.209 0.000 0.783 253 L CB -0.323 41.937 42.059 0.335 0.000 0.919 253 L HN 0.240 nan 8.230 nan 0.000 0.442 254 L N 0.014 121.373 121.223 0.227 0.000 2.044 254 L HA -0.144 4.195 4.340 -0.003 0.000 0.205 254 L C 2.684 179.623 176.870 0.115 0.000 1.075 254 L CA 1.594 56.533 54.840 0.166 0.000 0.747 254 L CB -0.617 41.559 42.059 0.196 0.000 0.903 254 L HN 0.102 nan 8.230 nan 0.000 0.435 255 R N -0.249 120.307 120.500 0.094 0.000 2.080 255 R HA -0.201 4.137 4.340 -0.003 0.000 0.236 255 R C 2.321 178.647 176.300 0.044 0.000 1.137 255 R CA 1.977 58.113 56.100 0.060 0.000 0.943 255 R CB -0.166 30.162 30.300 0.046 0.000 0.846 255 R HN 0.361 nan 8.270 nan 0.000 0.431 256 K N 0.166 120.592 120.400 0.044 0.000 2.097 256 K HA -0.117 4.201 4.320 -0.003 0.000 0.206 256 K C 2.133 178.723 176.600 -0.017 0.000 1.049 256 K CA 1.277 57.570 56.287 0.009 0.000 0.933 256 K CB -0.078 32.433 32.500 0.018 0.000 0.717 256 K HN 0.253 nan 8.250 nan 0.000 0.442 257 L N 0.678 121.927 121.223 0.044 0.000 2.240 257 L HA -0.110 4.229 4.340 -0.003 0.000 0.211 257 L C 2.452 179.356 176.870 0.057 0.000 1.106 257 L CA 1.178 56.055 54.840 0.061 0.000 0.793 257 L CB -0.555 41.645 42.059 0.235 0.000 0.927 257 L HN 0.333 nan 8.230 nan 0.000 0.446 258 T N -3.766 110.850 114.554 0.104 0.000 3.023 258 T HA -0.056 4.292 4.350 -0.003 0.000 0.266 258 T C 1.900 176.614 174.700 0.023 0.000 1.093 258 T CA 1.090 63.257 62.100 0.112 0.000 1.129 258 T CB -0.274 68.657 68.868 0.104 0.000 0.899 258 T HN 0.436 nan 8.240 nan 0.000 0.491 259 E N 1.519 121.702 120.200 -0.028 0.000 2.112 259 E HA -0.025 4.324 4.350 -0.003 0.000 0.190 259 E C 2.223 178.736 176.600 -0.144 0.000 0.979 259 E CA 1.473 57.837 56.400 -0.061 0.000 0.814 259 E CB -1.550 28.116 29.700 -0.056 0.000 0.762 259 E HN 0.647 nan 8.360 nan 0.000 0.460 260 T N -0.135 114.257 114.554 -0.270 0.000 2.770 260 T HA 0.140 4.488 4.350 -0.003 0.000 0.263 260 T C -0.104 174.203 174.700 -0.655 0.000 1.039 260 T CA 0.759 62.535 62.100 -0.541 0.000 1.142 260 T CB -0.190 68.177 68.868 -0.836 0.000 0.868 260 T HN 0.324 nan 8.240 nan 0.000 0.435 261 F N 1.836 121.627 119.950 -0.264 0.000 2.311 261 F HA 0.574 5.099 4.527 -0.003 0.000 0.371 261 F C 1.000 176.758 175.800 -0.070 0.000 1.083 261 F CA -1.733 56.089 58.000 -0.297 0.000 1.113 261 F CB 0.274 38.781 39.000 -0.822 0.000 1.349 261 F HN 0.022 nan 8.300 nan 0.000 0.470 262 G N 1.242 110.135 108.800 0.156 0.000 2.667 262 G HA2 0.349 4.307 3.960 -0.003 0.000 0.250 262 G HA3 0.349 4.307 3.960 -0.003 0.000 0.250 262 G C 0.116 175.208 174.900 0.321 0.000 1.212 262 G CA -0.531 44.679 45.100 0.184 0.000 0.874 262 G HN 0.642 nan 8.290 nan 0.000 0.561 263 S N -0.772 115.047 115.700 0.197 0.000 2.624 263 S HA 0.656 5.124 4.470 -0.003 0.000 0.263 263 S C -0.392 174.363 174.600 0.257 0.000 1.287 263 S CA 0.033 58.259 58.200 0.042 0.000 0.990 263 S CB 0.770 63.795 63.200 -0.292 0.000 0.950 263 S HN 1.120 nan 8.310 nan 0.000 0.561 264 W N -1.493 119.762 121.300 -0.075 0.000 3.018 264 W HA 0.743 5.402 4.660 -0.003 0.000 0.382 264 W C -2.306 174.144 176.519 -0.115 0.000 1.161 264 W CA -1.517 55.821 57.345 -0.012 0.000 1.144 264 W CB 0.382 29.855 29.460 0.022 0.000 1.499 264 W HN 0.544 nan 8.180 nan 0.000 0.596 265 Y N 1.604 122.108 120.300 0.341 0.000 2.446 265 Y HA 0.540 5.089 4.550 -0.003 0.000 0.338 265 Y C 0.209 176.270 175.900 0.267 0.000 1.055 265 Y CA -0.836 57.383 58.100 0.197 0.000 1.101 265 Y CB 2.222 40.773 38.460 0.152 0.000 1.221 265 Y HN 0.307 nan 8.280 nan 0.000 0.460 266 Q N 4.132 124.113 119.800 0.302 0.000 2.359 266 Q HA 0.367 4.705 4.340 -0.003 0.000 0.274 266 Q C -2.798 173.314 176.000 0.187 0.000 1.074 266 Q CA -2.487 53.467 55.803 0.250 0.000 0.810 266 Q CB 2.913 31.778 28.738 0.213 0.000 1.342 266 Q HN 0.321 nan 8.270 nan 0.000 0.427 267 P HA 0.023 nan 4.420 nan 0.000 0.271 267 P C -0.887 176.465 177.300 0.087 0.000 1.216 267 P CA -0.007 63.155 63.100 0.103 0.000 0.771 267 P CB 0.945 32.689 31.700 0.074 0.000 0.864 268 K N 1.956 122.400 120.400 0.073 0.000 2.575 268 K HA 0.531 4.849 4.320 -0.003 0.000 0.255 268 K C 0.184 176.811 176.600 0.044 0.000 0.953 268 K CA 0.147 56.469 56.287 0.059 0.000 0.840 268 K CB 0.455 32.996 32.500 0.067 0.000 1.303 268 K HN 0.885 nan 8.250 nan 0.000 0.438 269 G N 1.512 110.328 108.800 0.027 0.000 2.141 269 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.231 269 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.231 269 G C 0.569 175.458 174.900 -0.018 0.000 0.984 269 G CA 0.160 45.268 45.100 0.013 0.000 0.660 269 G HN 1.467 nan 8.290 nan 0.000 0.525 270 G N -0.035 108.751 108.800 -0.024 0.000 2.378 270 G HA2 0.553 4.511 3.960 -0.003 0.000 0.255 270 G HA3 0.553 4.511 3.960 -0.003 0.000 0.255 270 G C 1.019 175.900 174.900 -0.031 0.000 1.270 270 G CA 1.104 46.172 45.100 -0.054 0.000 0.876 270 G HN 1.123 nan 8.290 nan 0.000 0.521 271 T N -0.425 114.102 114.554 -0.045 0.000 3.071 271 T HA 0.180 4.529 4.350 -0.003 0.000 0.239 271 T C 0.836 175.529 174.700 -0.013 0.000 0.997 271 T CA 0.183 62.269 62.100 -0.024 0.000 1.134 271 T CB -0.073 68.778 68.868 -0.028 0.000 0.928 271 T HN 0.503 nan 8.240 nan 0.000 0.453 272 E N 1.005 121.193 120.200 -0.021 0.000 2.313 272 E HA 0.431 4.779 4.350 -0.003 0.000 0.272 272 E C -0.373 176.245 176.600 0.029 0.000 1.038 272 E CA -0.754 55.646 56.400 -0.000 0.000 0.863 272 E CB 0.953 30.649 29.700 -0.006 0.000 1.060 272 E HN 0.321 nan 8.360 nan 0.000 0.402 273 M N 4.358 123.982 119.600 0.040 0.000 2.243 273 M HA 0.198 4.677 4.480 -0.003 0.000 0.341 273 M C -1.153 175.216 176.300 0.114 0.000 1.130 273 M CA -0.088 55.256 55.300 0.073 0.000 1.162 273 M CB 0.430 33.056 32.600 0.044 0.000 1.497 273 M HN 0.488 nan 8.290 nan 0.000 0.456 274 F N 5.078 125.021 119.950 -0.012 0.000 2.411 274 F HA 0.530 5.055 4.527 -0.003 0.000 0.350 274 F C -1.109 174.659 175.800 -0.053 0.000 1.114 274 F CA -0.908 57.061 58.000 -0.051 0.000 1.135 274 F CB 0.436 39.389 39.000 -0.078 0.000 1.120 274 F HN 0.610 nan 8.300 nan 0.000 0.495 275 C N 5.614 124.457 119.300 -0.761 0.000 2.498 275 C HA 0.278 4.736 4.460 -0.003 0.000 0.316 275 C C -0.214 174.290 174.990 -0.810 0.000 1.209 275 C CA -0.992 57.664 59.018 -0.603 0.000 1.518 275 C CB 0.617 28.198 27.740 -0.266 0.000 2.147 275 C HN 0.916 nan 8.230 nan 0.000 0.483 276 H N 3.159 121.855 119.070 -0.623 0.000 3.157 276 H HA 0.020 4.574 4.556 -0.003 0.000 0.299 276 H C -1.561 173.584 175.328 -0.304 0.000 0.961 276 H CA -0.474 55.306 56.048 -0.446 0.000 1.428 276 H CB 0.822 30.447 29.762 -0.228 0.000 1.459 276 H HN 0.430 nan 8.280 nan 0.000 0.566 277 P HA -0.188 nan 4.420 nan 0.000 0.218 277 P C 1.330 178.686 177.300 0.093 0.000 1.148 277 P CA 1.278 64.401 63.100 0.039 0.000 0.822 277 P CB 0.163 31.886 31.700 0.038 0.000 0.784 278 R N -0.353 120.289 120.500 0.236 0.000 2.054 278 R HA -0.061 4.277 4.340 -0.003 0.000 0.223 278 R C 2.035 178.242 176.300 -0.155 0.000 1.176 278 R CA 2.325 58.405 56.100 -0.033 0.000 0.934 278 R CB -1.024 29.169 30.300 -0.178 0.000 0.828 278 R HN 0.162 nan 8.270 nan 0.000 0.441 279 T N -2.787 111.566 114.554 -0.335 0.000 3.088 279 T HA 0.150 4.498 4.350 -0.003 0.000 0.259 279 T C 1.367 175.990 174.700 -0.129 0.000 1.122 279 T CA 0.684 62.649 62.100 -0.226 0.000 1.095 279 T CB 0.265 68.967 68.868 -0.276 0.000 0.930 279 T HN 0.603 nan 8.240 nan 0.000 0.508 280 G N 1.035 109.775 108.800 -0.100 0.000 2.189 280 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.267 280 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.267 280 G C 0.324 175.174 174.900 -0.084 0.000 0.975 280 G CA 0.539 45.587 45.100 -0.086 0.000 0.644 280 G HN 1.135 nan 8.290 nan 0.000 0.537 281 K N 0.650 121.005 120.400 -0.075 0.000 2.447 281 K HA 0.566 4.884 4.320 -0.003 0.000 0.281 281 K C -1.651 174.915 176.600 -0.056 0.000 1.031 281 K CA -0.438 55.818 56.287 -0.051 0.000 1.019 281 K CB -0.388 32.092 32.500 -0.035 0.000 0.918 281 K HN 0.296 nan 8.250 nan 0.000 0.476 282 P HA 0.126 nan 4.420 nan 0.000 0.268 282 P C -0.651 176.658 177.300 0.015 0.000 1.204 282 P CA -0.083 62.998 63.100 -0.031 0.000 0.768 282 P CB 0.454 32.150 31.700 -0.005 0.000 0.842 283 L N 6.301 127.548 121.223 0.040 0.000 2.435 283 L HA 0.278 4.616 4.340 -0.003 0.000 0.253 283 L C -1.637 175.381 176.870 0.246 0.000 1.087 283 L CA -1.655 53.293 54.840 0.180 0.000 0.950 283 L CB 1.454 43.662 42.059 0.247 0.000 1.304 283 L HN 0.248 nan 8.230 nan 0.000 0.453 284 P HA -0.190 nan 4.420 nan 0.000 0.218 284 P C 1.670 179.049 177.300 0.133 0.000 1.148 284 P CA 1.277 64.454 63.100 0.128 0.000 0.822 284 P CB 0.298 32.047 31.700 0.081 0.000 0.784 285 K N -1.391 119.092 120.400 0.139 0.000 2.228 285 K HA -0.081 4.237 4.320 -0.003 0.000 0.202 285 K C 0.778 177.406 176.600 0.047 0.000 1.051 285 K CA 0.832 57.157 56.287 0.064 0.000 0.960 285 K CB -1.665 30.840 32.500 0.009 0.000 0.743 285 K HN 0.163 nan 8.250 nan 0.000 0.458 286 Y N 1.028 121.381 120.300 0.089 0.000 2.411 286 Y HA 0.228 4.777 4.550 -0.003 0.000 0.333 286 Y C -1.829 174.093 175.900 0.037 0.000 1.186 286 Y CA -2.318 55.821 58.100 0.066 0.000 1.381 286 Y CB 0.648 39.201 38.460 0.156 0.000 1.273 286 Y HN 0.096 nan 8.280 nan 0.000 0.546 287 P HA 0.017 nan 4.420 nan 0.000 0.268 287 P C -0.564 176.781 177.300 0.075 0.000 1.208 287 P CA -0.134 63.011 63.100 0.076 0.000 0.777 287 P CB 0.543 32.267 31.700 0.041 0.000 0.875 288 R N 2.145 122.675 120.500 0.051 0.000 2.590 288 R HA 0.247 4.585 4.340 -0.003 0.000 0.274 288 R C 0.652 176.935 176.300 -0.028 0.000 1.061 288 R CA -0.037 56.083 56.100 0.034 0.000 1.081 288 R CB -0.331 29.981 30.300 0.020 0.000 0.984 288 R HN 0.564 nan 8.270 nan 0.000 0.448 289 I N -1.466 119.082 120.570 -0.037 0.000 3.573 289 I HA 0.580 4.749 4.170 -0.003 0.000 0.285 289 I C -0.086 175.910 176.117 -0.202 0.000 1.203 289 I CA -1.067 60.149 61.300 -0.140 0.000 1.033 289 I CB 1.604 39.565 38.000 -0.065 0.000 1.348 289 I HN 0.072 nan 8.210 nan 0.000 0.525 290 K N 1.051 121.234 120.400 -0.360 0.000 2.535 290 K HA 0.443 4.762 4.320 -0.003 0.000 0.251 290 K C -1.735 174.725 176.600 -0.234 0.000 0.942 290 K CA -0.370 55.714 56.287 -0.339 0.000 0.798 290 K CB 2.306 34.491 32.500 -0.525 0.000 1.267 290 K HN 0.859 nan 8.250 nan 0.000 0.434 291 T N 5.960 120.468 114.554 -0.077 0.000 2.809 291 T HA 0.395 4.743 4.350 -0.003 0.000 0.296 291 T C -2.483 172.232 174.700 0.025 0.000 1.015 291 T CA -1.265 60.844 62.100 0.015 0.000 0.954 291 T CB 1.409 70.290 68.868 0.022 0.000 0.950 291 T HN 0.354 nan 8.240 nan 0.000 0.450 292 P HA 0.301 nan 4.420 nan 0.000 0.271 292 P C 0.129 177.448 177.300 0.033 0.000 1.216 292 P CA -0.333 62.779 63.100 0.020 0.000 0.776 292 P CB 0.713 32.428 31.700 0.025 0.000 0.881 293 K N 1.416 121.826 120.400 0.017 0.000 2.399 293 K HA 0.422 4.740 4.320 -0.003 0.000 0.204 293 K C 0.538 177.156 176.600 0.030 0.000 1.023 293 K CA 0.328 56.628 56.287 0.023 0.000 1.127 293 K CB -0.350 32.157 32.500 0.013 0.000 0.856 293 K HN 0.573 nan 8.250 nan 0.000 0.514 294 V N -5.080 114.858 119.914 0.040 0.000 3.120 294 V HA 0.937 5.055 4.120 -0.003 0.000 0.303 294 V C -0.103 176.036 176.094 0.075 0.000 1.238 294 V CA -0.547 61.783 62.300 0.050 0.000 1.008 294 V CB 1.155 33.004 31.823 0.043 0.000 1.064 294 V HN 1.337 nan 8.190 nan 0.000 0.434 295 G N 0.273 109.115 108.800 0.070 0.000 2.640 295 G HA2 0.562 4.520 3.960 -0.003 0.000 0.686 295 G HA3 0.562 4.520 3.960 -0.003 0.000 0.686 295 G C -0.251 174.687 174.900 0.062 0.000 1.229 295 G CA -0.054 45.091 45.100 0.075 0.000 0.796 295 G HN 2.575 nan 8.290 nan 0.000 0.654 296 G N -1.558 107.269 108.800 0.044 0.000 2.606 296 G HA2 0.704 4.663 3.960 -0.003 0.000 0.300 296 G HA3 0.704 4.663 3.960 -0.003 0.000 0.300 296 G C 0.781 175.671 174.900 -0.017 0.000 1.360 296 G CA 0.532 45.655 45.100 0.039 0.000 0.783 296 G HN 1.489 nan 8.290 nan 0.000 0.484 297 I N -0.586 119.954 120.570 -0.049 0.000 2.500 297 I HA 0.273 4.441 4.170 -0.003 0.000 0.252 297 I C 0.324 176.178 176.117 -0.439 0.000 1.142 297 I CA 0.729 61.873 61.300 -0.261 0.000 1.451 297 I CB -1.313 36.492 38.000 -0.326 0.000 1.093 297 I HN 0.276 nan 8.210 nan 0.000 0.430 298 F N 0.365 120.316 119.950 0.002 0.000 2.520 298 F HA 0.628 5.153 4.527 -0.003 0.000 0.322 298 F C 0.599 176.402 175.800 0.004 0.000 1.103 298 F CA -1.045 56.956 58.000 0.001 0.000 0.926 298 F CB 0.772 39.773 39.000 0.002 0.000 1.154 298 F HN -0.059 nan 8.300 nan 0.000 0.453 299 K N 1.022 121.531 120.400 0.182 0.000 2.276 299 K HA 0.569 4.887 4.320 -0.003 0.000 0.259 299 K C 0.223 176.886 176.600 0.105 0.000 1.001 299 K CA -0.184 56.167 56.287 0.107 0.000 0.927 299 K CB -0.401 32.144 32.500 0.075 0.000 0.969 299 K HN 0.868 nan 8.250 nan 0.000 0.490 300 K N 3.531 123.973 120.400 0.069 0.000 2.491 300 K HA 0.228 4.547 4.320 -0.003 0.000 0.279 300 K C -1.154 175.470 176.600 0.039 0.000 1.026 300 K CA -0.334 55.983 56.287 0.051 0.000 1.070 300 K CB -0.949 31.574 32.500 0.038 0.000 0.887 300 K HN 0.807 nan 8.250 nan 0.000 0.481 301 P HA 0.564 nan 4.420 nan 0.000 0.276 301 P C -0.415 176.888 177.300 0.005 0.000 1.261 301 P CA -0.280 62.825 63.100 0.007 0.000 0.800 301 P CB 0.936 32.627 31.700 -0.016 0.000 1.066 302 K N -1.418 118.982 120.400 0.000 0.000 3.204 302 K HA 0.588 4.907 4.320 -0.003 0.000 0.196 302 K C -0.305 176.293 176.600 -0.003 0.000 1.229 302 K CA 0.128 56.415 56.287 0.001 0.000 0.820 302 K CB -0.631 31.872 32.500 0.006 0.000 1.130 302 K HN 1.120 nan 8.250 nan 0.000 0.569 314 E N 2.961 123.239 120.200 0.129 0.000 2.354 314 E HA 0.589 4.938 4.350 -0.003 0.000 0.269 314 E C -0.061 176.653 176.600 0.191 0.000 1.036 314 E CA -0.531 55.955 56.400 0.143 0.000 0.876 314 E CB 0.710 30.456 29.700 0.076 0.000 1.009 314 E HN 0.898 nan 8.360 nan 0.000 0.416 315 L N 1.971 123.273 121.223 0.132 0.000 2.514 315 L HA 0.073 4.411 4.340 -0.003 0.000 0.280 315 L C 0.533 177.391 176.870 -0.020 0.000 1.223 315 L CA -0.229 54.605 54.840 -0.010 0.000 0.864 315 L CB 0.784 42.787 42.059 -0.094 0.000 1.118 315 L HN 0.699 nan 8.230 nan 0.000 0.494 316 D N 2.288 122.651 120.400 -0.061 0.000 2.325 316 D HA 0.148 4.786 4.640 -0.003 0.000 0.251 316 D C 1.036 177.297 176.300 -0.064 0.000 1.196 316 D CA 0.403 54.381 54.000 -0.036 0.000 0.866 316 D CB 1.811 42.596 40.800 -0.026 0.000 1.101 316 D HN 0.738 nan 8.370 nan 0.000 0.476 317 T N 2.770 117.298 114.554 -0.044 0.000 2.821 317 T HA -0.012 4.336 4.350 -0.003 0.000 0.267 317 T C 1.423 176.077 174.700 -0.075 0.000 1.046 317 T CA 1.812 63.878 62.100 -0.057 0.000 1.139 317 T CB -0.458 68.387 68.868 -0.038 0.000 0.871 317 T HN 0.637 nan 8.240 nan 0.000 0.454 318 R N 1.984 122.450 120.500 -0.058 0.000 2.890 318 R HA 0.191 4.529 4.340 -0.003 0.000 0.271 318 R C 1.052 177.257 176.300 -0.157 0.000 0.983 318 R CA 1.031 57.086 56.100 -0.074 0.000 1.145 318 R CB -0.762 29.533 30.300 -0.007 0.000 1.050 318 R HN 0.874 nan 8.270 nan 0.000 0.465 319 E N -1.061 118.960 120.200 -0.297 0.000 2.498 319 E HA 0.105 4.453 4.350 -0.003 0.000 0.203 319 E C -0.791 175.444 176.600 -0.608 0.000 1.013 319 E CA -0.224 55.889 56.400 -0.478 0.000 0.927 319 E CB 0.287 29.615 29.700 -0.619 0.000 1.012 319 E HN 0.654 nan 8.360 nan 0.000 0.482 320 Y N 0.266 120.504 120.300 -0.104 0.000 2.528 320 Y HA 0.523 5.071 4.550 -0.003 0.000 0.335 320 Y C -0.132 175.741 175.900 -0.046 0.000 1.093 320 Y CA -1.267 56.776 58.100 -0.096 0.000 1.134 320 Y CB 2.019 40.434 38.460 -0.075 0.000 1.253 320 Y HN -0.235 nan 8.280 nan 0.000 0.478 321 V N 1.833 121.848 119.914 0.167 0.000 2.482 321 V HA 0.574 4.692 4.120 -0.003 0.000 0.295 321 V C -0.300 175.859 176.094 0.109 0.000 1.026 321 V CA -1.493 60.866 62.300 0.099 0.000 0.856 321 V CB 1.269 33.126 31.823 0.057 0.000 1.001 321 V HN 0.955 nan 8.190 nan 0.000 0.424 322 A N 3.636 126.509 122.820 0.088 0.000 2.584 322 A HA 0.454 4.772 4.320 -0.003 0.000 0.239 322 A C 1.650 179.276 177.584 0.070 0.000 1.043 322 A CA 1.187 53.268 52.037 0.073 0.000 0.756 322 A CB -0.494 18.540 19.000 0.057 0.000 0.963 322 A HN 2.347 nan 8.150 nan 0.000 0.511 323 G N 1.240 110.082 108.800 0.069 0.000 2.284 323 G HA2 0.087 4.045 3.960 -0.003 0.000 0.247 323 G HA3 0.087 4.045 3.960 -0.003 0.000 0.247 323 G C 0.642 175.591 174.900 0.082 0.000 1.012 323 G CA 0.536 45.675 45.100 0.064 0.000 0.618 323 G HN 2.346 nan 8.290 nan 0.000 0.521 324 A N 2.563 125.445 122.820 0.103 0.000 2.415 324 A HA 0.672 4.991 4.320 -0.003 0.000 0.309 324 A C -1.251 176.443 177.584 0.182 0.000 1.356 324 A CA -0.667 51.443 52.037 0.121 0.000 0.998 324 A CB 0.408 19.471 19.000 0.106 0.000 1.145 324 A HN 0.343 nan 8.150 nan 0.000 0.545 325 P HA 0.413 nan 4.420 nan 0.000 0.278 325 P C -1.235 176.202 177.300 0.228 0.000 1.238 325 P CA 0.201 63.402 63.100 0.168 0.000 0.794 325 P CB 0.706 32.478 31.700 0.121 0.000 0.955 326 Y N -2.332 117.991 120.300 0.039 0.000 2.597 326 Y HA 0.589 5.138 4.550 -0.003 0.000 0.340 326 Y C -1.000 174.904 175.900 0.006 0.000 1.097 326 Y CA -1.182 56.933 58.100 0.025 0.000 1.037 326 Y CB 0.382 38.888 38.460 0.077 0.000 1.305 326 Y HN 0.135 nan 8.280 nan 0.000 0.463 327 T N 5.317 119.858 114.554 -0.022 0.000 2.781 327 T HA 0.357 4.705 4.350 -0.003 0.000 0.305 327 T C -2.683 172.034 174.700 0.027 0.000 1.001 327 T CA -1.251 60.789 62.100 -0.100 0.000 0.950 327 T CB 0.528 69.366 68.868 -0.049 0.000 0.955 327 T HN 0.449 nan 8.240 nan 0.000 0.471 328 P HA 0.267 nan 4.420 nan 0.000 0.268 328 P C -0.543 176.832 177.300 0.124 0.000 1.205 328 P CA -0.269 62.917 63.100 0.144 0.000 0.771 328 P CB 0.828 32.566 31.700 0.063 0.000 0.858 329 V N -0.263 119.753 119.914 0.171 0.000 3.130 329 V HA 0.718 4.836 4.120 -0.003 0.000 0.310 329 V C -0.553 175.676 176.094 0.226 0.000 1.158 329 V CA -1.215 61.199 62.300 0.190 0.000 1.029 329 V CB 2.104 34.056 31.823 0.215 0.000 1.057 329 V HN 0.682 nan 8.190 nan 0.000 0.436 330 E N 0.696 121.028 120.200 0.220 0.000 2.256 330 E HA 0.497 4.846 4.350 -0.003 0.000 0.267 330 E C -1.041 175.624 176.600 0.107 0.000 0.892 330 E CA -0.784 55.710 56.400 0.156 0.000 0.775 330 E CB 2.249 31.988 29.700 0.065 0.000 1.207 330 E HN 0.920 nan 8.360 nan 0.000 0.420 331 H N 1.658 120.640 119.070 -0.148 0.000 2.527 331 H HA 0.404 4.958 4.556 -0.003 0.000 0.321 331 H C -1.306 173.756 175.328 -0.445 0.000 1.087 331 H CA -0.937 54.810 56.048 -0.501 0.000 1.337 331 H CB 1.631 31.145 29.762 -0.413 0.000 1.440 331 H HN 0.315 nan 8.280 nan 0.000 0.490 332 V N 6.592 126.003 119.914 -0.839 0.000 2.656 332 V HA 0.339 4.457 4.120 -0.003 0.000 0.307 332 V C -1.066 174.356 176.094 -1.119 0.000 1.051 332 V CA -0.546 61.212 62.300 -0.903 0.000 0.893 332 V CB 1.797 33.060 31.823 -0.934 0.000 0.999 332 V HN 0.537 nan 8.190 nan 0.000 0.426 333 V N 6.662 126.147 119.914 -0.716 0.000 2.532 333 V HA 0.383 4.501 4.120 -0.003 0.000 0.295 333 V C 0.043 175.974 176.094 -0.271 0.000 1.041 333 V CA -0.662 61.356 62.300 -0.470 0.000 0.926 333 V CB 1.507 33.171 31.823 -0.265 0.000 0.992 333 V HN 0.835 nan 8.190 nan 0.000 0.457 334 F N 4.791 124.644 119.950 -0.162 0.000 2.593 334 F HA 0.108 4.633 4.527 -0.003 0.000 0.393 334 F C 0.492 176.385 175.800 0.155 0.000 1.037 334 F CA 0.415 58.496 58.000 0.135 0.000 1.195 334 F CB 0.108 39.261 39.000 0.254 0.000 1.034 334 F HN 0.621 nan 8.300 nan 0.000 0.552 335 N N 8.114 126.632 118.700 -0.303 0.000 2.476 335 N HA 0.386 5.124 4.740 -0.003 0.000 0.257 335 N C -2.312 172.696 175.510 -0.836 0.000 0.970 335 N CA -2.584 50.209 53.050 -0.428 0.000 0.938 335 N CB 1.765 40.077 38.487 -0.292 0.000 1.144 335 N HN 0.197 nan 8.380 nan 0.000 0.500 336 P HA -0.006 nan 4.420 nan 0.000 0.225 336 P C 0.452 177.538 177.300 -0.358 0.000 1.148 336 P CA 0.935 63.596 63.100 -0.731 0.000 0.779 336 P CB 0.420 31.353 31.700 -1.277 0.000 0.780 337 S N -1.792 113.788 115.700 -0.200 0.000 2.528 337 S HA 0.038 4.506 4.470 -0.003 0.000 0.219 337 S C 0.995 175.506 174.600 -0.149 0.000 0.985 337 S CA 0.082 58.268 58.200 -0.023 0.000 0.914 337 S CB -0.357 62.884 63.200 0.067 0.000 0.776 337 S HN 0.098 nan 8.310 nan 0.000 0.526 338 S N 1.796 117.309 115.700 -0.312 0.000 2.465 338 S HA 0.248 4.717 4.470 -0.003 0.000 0.279 338 S C 1.252 175.723 174.600 -0.215 0.000 1.201 338 S CA -0.783 57.206 58.200 -0.352 0.000 1.053 338 S CB 0.346 63.072 63.200 -0.789 0.000 0.953 338 S HN 0.196 nan 8.310 nan 0.000 0.488 339 R N 3.412 123.842 120.500 -0.117 0.000 2.115 339 R HA -0.062 4.276 4.340 -0.003 0.000 0.230 339 R C 1.502 177.798 176.300 -0.007 0.000 1.111 339 R CA 1.458 57.529 56.100 -0.048 0.000 0.976 339 R CB -0.872 29.416 30.300 -0.021 0.000 0.870 339 R HN 0.765 nan 8.270 nan 0.000 0.445 340 D N 0.226 120.622 120.400 -0.006 0.000 2.097 340 D HA -0.149 4.489 4.640 -0.003 0.000 0.195 340 D C 1.770 178.172 176.300 0.170 0.000 0.989 340 D CA 1.397 55.444 54.000 0.079 0.000 0.827 340 D CB -0.046 40.812 40.800 0.098 0.000 0.966 340 D HN 0.422 nan 8.370 nan 0.000 0.456 341 H N -0.483 118.592 119.070 0.009 0.000 2.353 341 H HA -0.054 4.500 4.556 -0.003 0.000 0.300 341 H C 2.331 177.676 175.328 0.027 0.000 1.090 341 H CA 0.961 57.038 56.048 0.048 0.000 1.327 341 H CB 0.091 29.816 29.762 -0.061 0.000 1.383 341 H HN 0.221 nan 8.280 nan 0.000 0.508 342 I N 0.905 121.540 120.570 0.108 0.000 2.179 342 I HA -0.295 3.873 4.170 -0.003 0.000 0.242 342 I C 2.863 178.978 176.117 -0.003 0.000 1.088 342 I CA 1.124 62.446 61.300 0.037 0.000 1.357 342 I CB -0.298 37.688 38.000 -0.024 0.000 1.051 342 I HN 0.328 nan 8.210 nan 0.000 0.409 343 Q N 2.093 121.934 119.800 0.069 0.000 2.084 343 Q HA -0.276 4.063 4.340 -0.003 0.000 0.202 343 Q C 2.100 178.171 176.000 0.117 0.000 0.978 343 Q CA 1.961 57.875 55.803 0.186 0.000 0.844 343 Q CB -0.215 28.623 28.738 0.167 0.000 0.898 343 Q HN 0.486 nan 8.270 nan 0.000 0.426 344 K N -0.076 120.335 120.400 0.018 0.000 2.002 344 K HA -0.138 4.180 4.320 -0.003 0.000 0.209 344 K C 2.115 178.617 176.600 -0.164 0.000 1.048 344 K CA 1.282 57.511 56.287 -0.098 0.000 0.930 344 K CB 0.058 32.433 32.500 -0.208 0.000 0.714 344 K HN -0.018 nan 8.250 nan 0.000 0.438 345 K N 0.760 121.029 120.400 -0.219 0.000 2.103 345 K HA -0.056 4.262 4.320 -0.003 0.000 0.204 345 K C 2.158 178.656 176.600 -0.170 0.000 1.052 345 K CA 0.943 57.043 56.287 -0.311 0.000 0.945 345 K CB -0.158 31.909 32.500 -0.721 0.000 0.722 345 K HN 0.275 nan 8.250 nan 0.000 0.443 346 L N 0.858 122.021 121.223 -0.100 0.000 2.109 346 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 346 L C 2.514 179.518 176.870 0.222 0.000 1.086 346 L CA 1.059 55.917 54.840 0.031 0.000 0.760 346 L CB -0.357 41.646 42.059 -0.093 0.000 0.910 346 L HN 0.222 nan 8.230 nan 0.000 0.437 347 Q N 0.111 120.065 119.800 0.257 0.000 2.119 347 Q HA -0.199 4.139 4.340 -0.003 0.000 0.201 347 Q C 1.818 177.867 176.000 0.081 0.000 0.972 347 Q CA 1.217 57.130 55.803 0.183 0.000 0.847 347 Q CB -0.059 28.718 28.738 0.065 0.000 0.903 347 Q HN 0.545 nan 8.270 nan 0.000 0.433 348 E N 0.248 120.465 120.200 0.029 0.000 2.463 348 E HA -0.111 4.237 4.350 -0.003 0.000 0.201 348 E C 1.206 177.827 176.600 0.035 0.000 1.045 348 E CA 0.620 57.022 56.400 0.002 0.000 0.872 348 E CB 0.064 29.734 29.700 -0.049 0.000 0.797 348 E HN 0.275 nan 8.360 nan 0.000 0.538 349 A N -0.043 122.821 122.820 0.073 0.000 2.348 349 A HA 0.388 4.706 4.320 -0.003 0.000 0.224 349 A C 1.530 179.170 177.584 0.092 0.000 1.227 349 A CA 0.551 52.639 52.037 0.085 0.000 0.885 349 A CB 0.305 19.371 19.000 0.111 0.000 0.933 349 A HN 0.276 nan 8.150 nan 0.000 0.506 350 G N -2.335 106.527 108.800 0.103 0.000 2.168 350 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.197 350 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.197 350 G C -0.199 174.795 174.900 0.157 0.000 0.997 350 G CA -0.095 45.064 45.100 0.098 0.000 0.658 350 G HN 0.731 nan 8.290 nan 0.000 0.513 351 W N 1.653 122.945 121.300 -0.013 0.000 2.266 351 W HA 0.580 5.238 4.660 -0.003 0.000 0.317 351 W C -0.170 176.338 176.519 -0.018 0.000 1.310 351 W CA -0.823 56.511 57.345 -0.017 0.000 1.207 351 W CB 1.153 30.596 29.460 -0.029 0.000 1.199 351 W HN 0.262 nan 8.180 nan 0.000 0.544 352 V N 9.583 129.213 119.914 -0.474 0.000 2.293 352 V HA 0.218 4.336 4.120 -0.003 0.000 0.275 352 V C -1.878 173.677 176.094 -0.898 0.000 1.021 352 V CA -2.012 59.958 62.300 -0.551 0.000 0.815 352 V CB 0.906 32.604 31.823 -0.209 0.000 1.025 352 V HN 0.450 nan 8.190 nan 0.000 0.448 353 P HA 0.081 nan 4.420 nan 0.000 0.261 353 P C 0.797 177.851 177.300 -0.410 0.000 1.183 353 P CA 0.536 62.962 63.100 -1.123 0.000 0.761 353 P CB 0.531 31.451 31.700 -1.299 0.000 0.785 354 T N 2.159 116.591 114.554 -0.203 0.000 3.044 354 T HA 0.048 4.396 4.350 -0.003 0.000 0.250 354 T C 0.419 175.158 174.700 0.066 0.000 1.081 354 T CA 0.379 62.474 62.100 -0.009 0.000 1.040 354 T CB -0.050 68.839 68.868 0.035 0.000 0.962 354 T HN 0.456 nan 8.240 nan 0.000 0.506 355 K N 0.485 120.888 120.400 0.004 0.000 2.553 355 K HA 0.532 4.850 4.320 -0.003 0.000 0.250 355 K C -1.942 174.662 176.600 0.005 0.000 0.953 355 K CA -0.880 55.464 56.287 0.095 0.000 0.800 355 K CB 1.484 34.029 32.500 0.075 0.000 1.243 355 K HN -0.084 nan 8.250 nan 0.000 0.435 356 Y N 0.563 120.862 120.300 -0.001 0.000 2.618 356 Y HA 0.429 4.977 4.550 -0.003 0.000 0.326 356 Y C 0.993 176.902 175.900 0.016 0.000 1.168 356 Y CA -0.715 57.386 58.100 0.003 0.000 1.269 356 Y CB 1.471 39.919 38.460 -0.019 0.000 1.388 356 Y HN 0.758 nan 8.280 nan 0.000 0.528 357 T N -2.713 111.954 114.554 0.188 0.000 2.936 357 T HA 0.274 4.622 4.350 -0.003 0.000 0.282 357 T C -0.321 174.439 174.700 0.099 0.000 1.003 357 T CA -0.974 61.192 62.100 0.111 0.000 1.005 357 T CB 0.790 69.707 68.868 0.080 0.000 1.097 357 T HN 0.434 nan 8.240 nan 0.000 0.532 358 D N 0.585 121.024 120.400 0.065 0.000 2.885 358 D HA 0.193 4.831 4.640 -0.003 0.000 0.234 358 D C 0.608 176.933 176.300 0.040 0.000 1.129 358 D CA 0.059 54.086 54.000 0.045 0.000 0.991 358 D CB 0.323 41.143 40.800 0.033 0.000 1.137 358 D HN 0.498 nan 8.370 nan 0.000 0.459 359 K N -1.102 119.328 120.400 0.051 0.000 2.582 359 K HA 0.224 4.542 4.320 -0.003 0.000 0.191 359 K C 1.055 177.688 176.600 0.056 0.000 1.593 359 K CA 0.533 56.846 56.287 0.045 0.000 1.040 359 K CB 0.154 32.681 32.500 0.045 0.000 1.374 359 K HN 0.369 nan 8.250 nan 0.000 0.608 360 G N 0.522 109.369 108.800 0.078 0.000 2.358 360 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.224 360 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.224 360 G C 0.585 175.625 174.900 0.233 0.000 1.073 360 G CA 0.147 45.309 45.100 0.103 0.000 0.635 360 G HN 1.466 nan 8.290 nan 0.000 0.509 361 A N 3.184 126.098 122.820 0.157 0.000 2.540 361 A HA 0.532 4.850 4.320 -0.003 0.000 0.239 361 A C -1.202 176.451 177.584 0.115 0.000 1.061 361 A CA 0.370 52.485 52.037 0.130 0.000 0.758 361 A CB -0.015 19.031 19.000 0.077 0.000 0.991 361 A HN 0.450 nan 8.150 nan 0.000 0.502 362 P HA 0.198 nan 4.420 nan 0.000 0.279 362 P C -0.341 176.913 177.300 -0.077 0.000 1.239 362 P CA -0.205 62.684 63.100 -0.350 0.000 0.789 362 P CB 0.918 32.282 31.700 -0.560 0.000 0.933 363 V N 3.858 123.739 119.914 -0.056 0.000 2.529 363 V HA -0.010 4.108 4.120 -0.003 0.000 0.292 363 V C 0.879 177.036 176.094 0.105 0.000 1.028 363 V CA 0.540 62.864 62.300 0.039 0.000 1.074 363 V CB 0.794 32.644 31.823 0.045 0.000 0.958 363 V HN 0.291 nan 8.190 nan 0.000 0.481 364 V N 5.214 125.166 119.914 0.064 0.000 2.405 364 V HA 0.279 4.397 4.120 -0.003 0.000 0.253 364 V C -0.373 175.718 176.094 -0.004 0.000 0.963 364 V CA -0.762 61.553 62.300 0.025 0.000 1.003 364 V CB 0.709 32.541 31.823 0.014 0.000 1.251 364 V HN 1.068 nan 8.190 nan 0.000 0.520 365 D N -0.986 119.415 120.400 0.001 0.000 2.442 365 D HA 0.283 4.921 4.640 -0.003 0.000 0.254 365 D C 0.903 177.195 176.300 -0.015 0.000 1.069 365 D CA -0.745 53.254 54.000 -0.002 0.000 1.017 365 D CB 1.105 41.912 40.800 0.011 0.000 1.172 365 D HN 0.049 nan 8.370 nan 0.000 0.561 366 D N -0.944 119.452 120.400 -0.008 0.000 2.149 366 D HA -0.233 4.405 4.640 -0.003 0.000 0.198 366 D C 1.515 177.808 176.300 -0.012 0.000 0.990 366 D CA 1.409 55.403 54.000 -0.010 0.000 0.839 366 D CB 0.178 40.978 40.800 0.000 0.000 0.948 366 D HN 0.573 nan 8.370 nan 0.000 0.460 367 E N -0.345 119.854 120.200 -0.001 0.000 2.047 367 E HA -0.169 4.179 4.350 -0.003 0.000 0.191 367 E C 2.262 178.864 176.600 0.004 0.000 0.987 367 E CA 1.657 58.061 56.400 0.006 0.000 0.799 367 E CB 0.052 29.763 29.700 0.018 0.000 0.752 367 E HN 0.338 nan 8.360 nan 0.000 0.449 368 V N -0.496 119.422 119.914 0.007 0.000 2.358 368 V HA -0.203 3.915 4.120 -0.003 0.000 0.246 368 V C 2.461 178.513 176.094 -0.071 0.000 1.047 368 V CA 1.319 63.629 62.300 0.018 0.000 1.035 368 V CB -0.860 31.007 31.823 0.073 0.000 0.658 368 V HN 0.205 nan 8.190 nan 0.000 0.452 369 L N 0.152 121.301 121.223 -0.124 0.000 2.129 369 L HA -0.179 4.159 4.340 -0.003 0.000 0.212 369 L C 2.803 179.597 176.870 -0.127 0.000 1.087 369 L CA 2.111 56.835 54.840 -0.193 0.000 0.757 369 L CB -0.656 41.319 42.059 -0.140 0.000 0.896 369 L HN 0.440 nan 8.230 nan 0.000 0.434 370 E N 0.418 120.579 120.200 -0.065 0.000 2.150 370 E HA -0.132 4.216 4.350 -0.003 0.000 0.193 370 E C 2.031 178.614 176.600 -0.028 0.000 0.985 370 E CA 1.271 57.650 56.400 -0.036 0.000 0.814 370 E CB -0.166 29.526 29.700 -0.013 0.000 0.752 370 E HN 0.338 nan 8.360 nan 0.000 0.466 371 G N -0.529 108.258 108.800 -0.022 0.000 2.744 371 G HA2 0.017 3.975 3.960 -0.003 0.000 0.211 371 G HA3 0.017 3.975 3.960 -0.003 0.000 0.211 371 G C 0.265 175.169 174.900 0.007 0.000 1.146 371 G CA 0.062 45.169 45.100 0.012 0.000 0.787 371 G HN 0.103 nan 8.290 nan 0.000 0.534 372 V N 1.948 121.810 119.914 -0.088 0.000 2.617 372 V HA 0.188 4.306 4.120 -0.003 0.000 0.304 372 V C 0.009 176.064 176.094 -0.065 0.000 1.040 372 V CA 0.302 62.501 62.300 -0.169 0.000 1.149 372 V CB 0.634 32.127 31.823 -0.549 0.000 0.914 372 V HN 0.203 nan 8.190 nan 0.000 0.487 373 R N 3.807 124.323 120.500 0.026 0.000 2.473 373 R HA 0.534 4.872 4.340 -0.003 0.000 0.303 373 R C -0.998 175.341 176.300 0.066 0.000 1.002 373 R CA -0.420 55.702 56.100 0.038 0.000 0.884 373 R CB 1.712 32.044 30.300 0.053 0.000 1.173 373 R HN 0.616 nan 8.270 nan 0.000 0.464 374 V N -0.924 119.015 119.914 0.041 0.000 2.815 374 V HA 0.454 4.572 4.120 -0.003 0.000 0.314 374 V C 0.855 176.970 176.094 0.036 0.000 1.064 374 V CA -0.803 61.531 62.300 0.056 0.000 0.952 374 V CB 2.341 34.199 31.823 0.057 0.000 1.020 374 V HN 0.449 nan 8.190 nan 0.000 0.439 375 D N 0.647 121.069 120.400 0.036 0.000 2.092 375 D HA -0.136 4.502 4.640 -0.003 0.000 0.193 375 D C 0.817 177.124 176.300 0.011 0.000 0.994 375 D CA 1.865 55.878 54.000 0.022 0.000 0.828 375 D CB -0.002 40.811 40.800 0.022 0.000 0.963 375 D HN 0.884 nan 8.370 nan 0.000 0.450 376 D N 1.261 121.667 120.400 0.010 0.000 2.451 376 D HA -0.051 4.587 4.640 -0.003 0.000 0.254 376 D C -1.361 174.930 176.300 -0.015 0.000 1.204 376 D CA -1.120 52.876 54.000 -0.007 0.000 0.896 376 D CB 1.739 42.532 40.800 -0.012 0.000 1.136 376 D HN 0.042 nan 8.370 nan 0.000 0.499 377 P HA -0.147 nan 4.420 nan 0.000 0.217 377 P C 1.180 178.456 177.300 -0.040 0.000 1.151 377 P CA 0.899 63.985 63.100 -0.024 0.000 0.828 377 P CB 0.310 31.998 31.700 -0.021 0.000 0.788 378 E N 0.861 121.023 120.200 -0.062 0.000 2.106 378 E HA -0.166 4.182 4.350 -0.003 0.000 0.192 378 E C 1.911 178.435 176.600 -0.127 0.000 0.984 378 E CA 1.069 57.410 56.400 -0.098 0.000 0.806 378 E CB -0.130 29.494 29.700 -0.127 0.000 0.750 378 E HN 0.169 nan 8.360 nan 0.000 0.458 379 K N -0.031 120.304 120.400 -0.109 0.000 2.167 379 K HA -0.142 4.177 4.320 -0.003 0.000 0.203 379 K C 2.249 178.858 176.600 0.014 0.000 1.052 379 K CA 1.084 57.331 56.287 -0.066 0.000 0.956 379 K CB -0.022 32.489 32.500 0.017 0.000 0.735 379 K HN 0.012 nan 8.250 nan 0.000 0.451 380 Q N 1.100 120.897 119.800 -0.005 0.000 2.119 380 Q HA -0.061 4.277 4.340 -0.003 0.000 0.201 380 Q C 1.770 177.766 176.000 -0.007 0.000 0.972 380 Q CA 1.754 57.554 55.803 -0.004 0.000 0.847 380 Q CB -0.139 28.595 28.738 -0.007 0.000 0.903 380 Q HN 0.285 nan 8.270 nan 0.000 0.433 381 A N -0.114 122.696 122.820 -0.017 0.000 2.014 381 A HA 0.145 4.463 4.320 -0.003 0.000 0.218 381 A C 2.201 179.785 177.584 -0.001 0.000 1.163 381 A CA 1.241 53.270 52.037 -0.013 0.000 0.652 381 A CB -0.825 18.160 19.000 -0.024 0.000 0.808 381 A HN 0.473 nan 8.150 nan 0.000 0.449 382 A N 0.176 122.993 122.820 -0.005 0.000 2.019 382 A HA -0.054 4.264 4.320 -0.003 0.000 0.219 382 A C 1.995 179.640 177.584 0.103 0.000 1.164 382 A CA 1.298 53.356 52.037 0.036 0.000 0.644 382 A CB -0.598 18.397 19.000 -0.010 0.000 0.805 382 A HN 0.513 nan 8.150 nan 0.000 0.449 383 I N -0.062 120.549 120.570 0.069 0.000 2.208 383 I HA -0.251 3.918 4.170 -0.003 0.000 0.245 383 I C 1.674 177.813 176.117 0.035 0.000 1.097 383 I CA 1.501 62.822 61.300 0.034 0.000 1.363 383 I CB -0.451 37.530 38.000 -0.032 0.000 1.051 383 I HN 0.270 nan 8.210 nan 0.000 0.413 384 D N 0.771 121.190 120.400 0.031 0.000 2.178 384 D HA -0.096 4.542 4.640 -0.003 0.000 0.202 384 D C 2.345 178.686 176.300 0.067 0.000 0.974 384 D CA 1.103 55.125 54.000 0.037 0.000 0.841 384 D CB -0.060 40.755 40.800 0.025 0.000 0.953 384 D HN 0.352 nan 8.370 nan 0.000 0.478 385 L N 0.313 121.586 121.223 0.083 0.000 2.156 385 L HA -0.039 4.299 4.340 -0.003 0.000 0.208 385 L C 2.458 179.431 176.870 0.171 0.000 1.095 385 L CA 0.495 55.407 54.840 0.119 0.000 0.770 385 L CB -0.170 41.953 42.059 0.108 0.000 0.914 385 L HN -0.013 nan 8.230 nan 0.000 0.439 386 I N -0.231 120.431 120.570 0.154 0.000 2.286 386 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 386 I C 2.513 178.724 176.117 0.156 0.000 1.104 386 I CA 1.167 62.566 61.300 0.165 0.000 1.397 386 I CB -0.183 37.898 38.000 0.134 0.000 1.072 386 I HN 0.195 nan 8.210 nan 0.000 0.417 387 K N 0.490 120.950 120.400 0.101 0.000 2.057 387 K HA -0.232 4.086 4.320 -0.003 0.000 0.207 387 K C 2.027 178.687 176.600 0.101 0.000 1.049 387 K CA 1.387 57.720 56.287 0.077 0.000 0.931 387 K CB -0.177 32.347 32.500 0.040 0.000 0.714 387 K HN 0.347 nan 8.250 nan 0.000 0.440 388 E N 0.185 120.456 120.200 0.118 0.000 2.106 388 E HA -0.207 4.141 4.350 -0.003 0.000 0.192 388 E C 1.922 178.610 176.600 0.146 0.000 0.984 388 E CA 0.829 57.301 56.400 0.120 0.000 0.806 388 E CB -0.084 29.686 29.700 0.118 0.000 0.750 388 E HN 0.277 nan 8.360 nan 0.000 0.458 389 Y N 1.136 121.474 120.300 0.063 0.000 2.145 389 Y HA -0.210 4.338 4.550 -0.003 0.000 0.286 389 Y C 1.965 177.885 175.900 0.033 0.000 1.145 389 Y CA 1.682 59.815 58.100 0.056 0.000 1.148 389 Y CB -0.160 38.344 38.460 0.073 0.000 0.981 389 Y HN 0.027 nan 8.280 nan 0.000 0.507 390 L N -0.487 120.881 121.223 0.241 0.000 2.046 390 L HA -0.267 4.071 4.340 -0.003 0.000 0.208 390 L C 2.707 179.592 176.870 0.025 0.000 1.077 390 L CA 1.514 56.431 54.840 0.127 0.000 0.747 390 L CB -0.577 41.545 42.059 0.105 0.000 0.896 390 L HN 0.367 nan 8.230 nan 0.000 0.432 391 M N 0.100 119.722 119.600 0.037 0.000 2.132 391 M HA -0.200 4.279 4.480 -0.003 0.000 0.263 391 M C 2.280 178.581 176.300 0.001 0.000 1.065 391 M CA 1.980 57.297 55.300 0.030 0.000 1.122 391 M CB -0.338 32.300 32.600 0.063 0.000 1.365 391 M HN 0.191 nan 8.290 nan 0.000 0.411 392 I N 0.149 120.702 120.570 -0.030 0.000 2.394 392 I HA -0.292 3.877 4.170 -0.003 0.000 0.251 392 I C 2.479 178.484 176.117 -0.187 0.000 1.136 392 I CA 0.894 62.130 61.300 -0.106 0.000 1.425 392 I CB -0.393 37.524 38.000 -0.138 0.000 1.079 392 I HN 0.384 nan 8.210 nan 0.000 0.425 393 Q N 0.609 120.276 119.800 -0.222 0.000 2.123 393 Q HA -0.208 4.130 4.340 -0.003 0.000 0.199 393 Q C 2.105 178.024 176.000 -0.136 0.000 0.966 393 Q CA 1.306 56.986 55.803 -0.206 0.000 0.845 393 Q CB -0.116 28.511 28.738 -0.185 0.000 0.907 393 Q HN 0.268 nan 8.270 nan 0.000 0.439 394 K N 0.412 120.752 120.400 -0.100 0.000 2.057 394 K HA -0.101 4.217 4.320 -0.003 0.000 0.207 394 K C 1.921 178.442 176.600 -0.132 0.000 1.049 394 K CA 1.143 57.376 56.287 -0.091 0.000 0.931 394 K CB 0.114 32.584 32.500 -0.051 0.000 0.714 394 K HN -0.013 nan 8.250 nan 0.000 0.440 395 R N 0.075 120.498 120.500 -0.129 0.000 2.090 395 R HA 0.030 4.368 4.340 -0.003 0.000 0.228 395 R C 2.386 178.539 176.300 -0.245 0.000 1.110 395 R CA 1.235 57.233 56.100 -0.171 0.000 0.973 395 R CB -0.574 29.647 30.300 -0.131 0.000 0.869 395 R HN 0.318 nan 8.270 nan 0.000 0.440 396 I N 0.198 120.646 120.570 -0.203 0.000 2.252 396 I HA -0.166 4.002 4.170 -0.003 0.000 0.245 396 I C 2.454 178.416 176.117 -0.258 0.000 1.102 396 I CA 1.487 62.671 61.300 -0.193 0.000 1.385 396 I CB -0.687 37.252 38.000 -0.102 0.000 1.064 396 I HN 0.235 nan 8.210 nan 0.000 0.414 397 G N -0.073 108.595 108.800 -0.220 0.000 2.421 397 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.216 397 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.216 397 G C 1.563 176.285 174.900 -0.297 0.000 1.171 397 G CA 0.678 45.652 45.100 -0.211 0.000 0.775 397 G HN 0.399 nan 8.290 nan 0.000 0.543 398 Q N 0.612 120.181 119.800 -0.385 0.000 2.172 398 Q HA -0.086 4.252 4.340 -0.003 0.000 0.200 398 Q C 2.658 178.012 176.000 -1.077 0.000 0.964 398 Q CA 1.861 57.298 55.803 -0.610 0.000 0.855 398 Q CB -0.077 28.322 28.738 -0.566 0.000 0.918 398 Q HN 0.604 nan 8.270 nan 0.000 0.444 399 S N -1.495 113.673 115.700 -0.887 0.000 2.456 399 S HA 0.243 4.711 4.470 -0.003 0.000 0.224 399 S C 1.479 175.866 174.600 -0.354 0.000 1.035 399 S CA 0.357 58.119 58.200 -0.731 0.000 0.940 399 S CB 0.668 63.653 63.200 -0.357 0.000 0.799 399 S HN 0.400 nan 8.310 nan 0.000 0.508 400 A N 0.974 123.528 122.820 -0.443 0.000 1.895 400 A HA 0.420 4.738 4.320 -0.003 0.000 0.198 400 A C 1.665 179.006 177.584 -0.405 0.000 1.709 400 A CA 0.174 51.903 52.037 -0.513 0.000 1.194 400 A CB 0.019 18.316 19.000 -1.171 0.000 1.260 400 A HN 0.343 nan 8.150 nan 0.000 0.441 401 E N 0.578 120.570 120.200 -0.347 0.000 2.340 401 E HA 0.165 4.513 4.350 -0.003 0.000 0.194 401 E C 1.195 177.724 176.600 -0.119 0.000 0.996 401 E CA 0.192 56.477 56.400 -0.192 0.000 0.869 401 E CB 0.106 29.730 29.700 -0.126 0.000 0.835 401 E HN 0.483 nan 8.360 nan 0.000 0.493 402 G N 1.318 110.039 108.800 -0.132 0.000 2.636 402 G HA2 -0.095 3.864 3.960 -0.003 0.000 0.246 402 G HA3 -0.095 3.864 3.960 -0.003 0.000 0.246 402 G C 0.096 174.982 174.900 -0.022 0.000 1.216 402 G CA -0.355 44.700 45.100 -0.076 0.000 0.854 402 G HN -0.092 nan 8.290 nan 0.000 0.572 403 D N -0.043 120.368 120.400 0.019 0.000 2.149 403 D HA -0.066 4.572 4.640 -0.003 0.000 0.198 403 D C 1.636 178.039 176.300 0.172 0.000 0.990 403 D CA 1.086 55.127 54.000 0.068 0.000 0.839 403 D CB 0.242 41.090 40.800 0.081 0.000 0.948 403 D HN 0.252 nan 8.370 nan 0.000 0.460 404 K N 0.500 121.012 120.400 0.188 0.000 2.576 404 K HA 0.396 4.714 4.320 -0.003 0.000 0.209 404 K C -0.027 176.705 176.600 0.220 0.000 1.049 404 K CA -0.311 56.174 56.287 0.331 0.000 1.140 404 K CB 0.615 33.216 32.500 0.169 0.000 0.871 404 K HN -0.029 nan 8.250 nan 0.000 0.479 405 A N 0.586 123.475 122.820 0.115 0.000 2.483 405 A HA 0.049 4.368 4.320 -0.003 0.000 0.238 405 A C 0.763 178.444 177.584 0.162 0.000 1.070 405 A CA -0.267 51.746 52.037 -0.040 0.000 0.770 405 A CB 0.078 19.003 19.000 -0.126 0.000 1.008 405 A HN 0.315 nan 8.150 nan 0.000 0.497 406 W N 1.377 122.702 121.300 0.041 0.000 2.317 406 W HA -0.191 4.467 4.660 -0.003 0.000 0.318 406 W C 1.826 178.261 176.519 -0.139 0.000 1.227 406 W CA 1.101 58.392 57.345 -0.091 0.000 1.269 406 W CB -1.381 28.015 29.460 -0.106 0.000 1.155 406 W HN 0.660 nan 8.180 nan 0.000 0.484 407 L N -0.027 121.313 121.223 0.194 0.000 2.261 407 L HA -0.190 4.148 4.340 -0.003 0.000 0.216 407 L C 2.444 179.344 176.870 0.049 0.000 1.114 407 L CA 1.306 56.222 54.840 0.127 0.000 0.777 407 L CB -0.669 41.434 42.059 0.073 0.000 0.910 407 L HN -0.002 nan 8.230 nan 0.000 0.440 408 R N -1.981 118.540 120.500 0.036 0.000 2.246 408 R HA -0.029 4.310 4.340 -0.003 0.000 0.199 408 R C 1.538 177.732 176.300 -0.177 0.000 0.984 408 R CA 0.573 56.634 56.100 -0.066 0.000 1.015 408 R CB 0.112 30.357 30.300 -0.092 0.000 0.930 408 R HN 0.270 nan 8.270 nan 0.000 0.475 409 Y N -0.247 120.062 120.300 0.015 0.000 2.497 409 Y HA 0.118 4.666 4.550 -0.003 0.000 0.265 409 Y C 0.849 176.746 175.900 -0.005 0.000 1.111 409 Y CA -0.232 57.884 58.100 0.026 0.000 1.288 409 Y CB 0.676 39.179 38.460 0.073 0.000 1.082 409 Y HN -0.206 nan 8.280 nan 0.000 0.536 410 V N 1.470 121.403 119.914 0.031 0.000 2.673 410 V HA 0.394 4.512 4.120 -0.003 0.000 0.303 410 V C 0.329 176.463 176.094 0.067 0.000 1.046 410 V CA -0.236 62.065 62.300 0.002 0.000 1.126 410 V CB 0.230 32.058 31.823 0.009 0.000 0.934 410 V HN 0.213 nan 8.190 nan 0.000 0.487 411 A N 5.469 128.358 122.820 0.115 0.000 2.247 411 A HA 0.567 4.885 4.320 -0.003 0.000 0.313 411 A C 1.025 178.652 177.584 0.072 0.000 1.109 411 A CA -0.403 51.699 52.037 0.108 0.000 0.890 411 A CB 0.453 19.565 19.000 0.186 0.000 1.239 411 A HN 0.856 nan 8.150 nan 0.000 0.506 412 E N 0.434 120.661 120.200 0.045 0.000 2.160 412 E HA -0.204 4.144 4.350 -0.003 0.000 0.195 412 E C 0.711 177.323 176.600 0.020 0.000 0.991 412 E CA 1.723 58.137 56.400 0.022 0.000 0.810 412 E CB -0.236 29.468 29.700 0.006 0.000 0.742 412 E HN 0.771 nan 8.360 nan 0.000 0.466 413 D N -0.816 119.609 120.400 0.042 0.000 2.336 413 D HA 0.053 4.691 4.640 -0.003 0.000 0.229 413 D C 1.130 177.421 176.300 -0.014 0.000 1.061 413 D CA 0.682 54.689 54.000 0.012 0.000 0.875 413 D CB -0.251 40.571 40.800 0.036 0.000 0.904 413 D HN 0.147 nan 8.370 nan 0.000 0.525 414 G N -0.117 108.693 108.800 0.018 0.000 2.160 414 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.251 414 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.251 414 G C -0.039 174.880 174.900 0.032 0.000 1.008 414 G CA 0.323 45.434 45.100 0.018 0.000 0.724 414 G HN 0.518 nan 8.290 nan 0.000 0.514 415 K N -0.834 119.583 120.400 0.029 0.000 2.385 415 K HA 0.720 5.038 4.320 -0.003 0.000 0.248 415 K C -0.233 176.338 176.600 -0.048 0.000 0.955 415 K CA -1.049 55.216 56.287 -0.036 0.000 0.816 415 K CB 2.163 34.539 32.500 -0.206 0.000 1.250 415 K HN 0.102 nan 8.250 nan 0.000 0.434 416 I N 3.028 123.565 120.570 -0.055 0.000 2.304 416 I HA 0.138 4.306 4.170 -0.003 0.000 0.291 416 I C -0.114 176.007 176.117 0.007 0.000 1.018 416 I CA -0.511 60.794 61.300 0.007 0.000 1.260 416 I CB 0.572 38.542 38.000 -0.050 0.000 1.390 416 I HN 0.437 nan 8.210 nan 0.000 0.475 417 H N 6.147 125.322 119.070 0.175 0.000 2.726 417 H HA 0.213 4.767 4.556 -0.003 0.000 0.244 417 H C 0.583 176.007 175.328 0.160 0.000 1.669 417 H CA -0.349 55.800 56.048 0.169 0.000 1.293 417 H CB 0.555 30.401 29.762 0.140 0.000 1.640 417 H HN 0.754 nan 8.280 nan 0.000 0.553 418 G N 1.375 110.300 108.800 0.208 0.000 2.491 418 G HA2 0.071 4.030 3.960 -0.003 0.000 0.242 418 G HA3 0.071 4.030 3.960 -0.003 0.000 0.242 418 G C 0.320 175.321 174.900 0.168 0.000 1.266 418 G CA -0.338 44.853 45.100 0.151 0.000 0.844 418 G HN 0.440 nan 8.290 nan 0.000 0.571 419 S N -0.415 115.379 115.700 0.156 0.000 2.601 419 S HA 0.568 5.036 4.470 -0.003 0.000 0.271 419 S C -0.226 174.419 174.600 0.075 0.000 1.305 419 S CA -0.537 57.755 58.200 0.154 0.000 1.022 419 S CB 1.019 64.376 63.200 0.261 0.000 0.940 419 S HN 0.543 nan 8.310 nan 0.000 0.525 420 V N 4.599 124.543 119.914 0.050 0.000 2.623 420 V HA 0.400 4.518 4.120 -0.003 0.000 0.304 420 V C -0.592 175.481 176.094 -0.034 0.000 1.054 420 V CA -1.058 61.212 62.300 -0.050 0.000 0.882 420 V CB 1.973 33.798 31.823 0.005 0.000 1.002 420 V HN 0.906 nan 8.190 nan 0.000 0.424 421 N N 6.087 124.730 118.700 -0.095 0.000 2.527 421 N HA 0.345 5.084 4.740 -0.003 0.000 0.236 421 N C -1.874 173.622 175.510 -0.024 0.000 0.999 421 N CA -2.116 50.915 53.050 -0.032 0.000 0.935 421 N CB 2.084 40.554 38.487 -0.029 0.000 1.132 421 N HN 0.236 nan 8.380 nan 0.000 0.511 422 P HA -0.107 nan 4.420 nan 0.000 0.219 422 P C -0.100 177.297 177.300 0.162 0.000 1.144 422 P CA 1.323 64.518 63.100 0.158 0.000 0.806 422 P CB 0.294 32.080 31.700 0.142 0.000 0.771 423 N N -2.471 116.283 118.700 0.090 0.000 2.595 423 N HA 0.176 4.914 4.740 -0.003 0.000 0.291 423 N C 1.162 176.710 175.510 0.063 0.000 1.706 423 N CA -0.025 53.082 53.050 0.096 0.000 0.867 423 N CB -0.471 38.070 38.487 0.090 0.000 1.414 423 N HN -0.173 nan 8.380 nan 0.000 0.492 424 G N -0.598 108.223 108.800 0.035 0.000 2.471 424 G HA2 0.141 4.100 3.960 -0.003 0.000 0.219 424 G HA3 0.141 4.100 3.960 -0.003 0.000 0.219 424 G C 0.570 175.495 174.900 0.043 0.000 1.125 424 G CA 0.646 45.762 45.100 0.027 0.000 0.775 424 G HN 0.464 nan 8.290 nan 0.000 0.548 425 A N -0.050 122.805 122.820 0.057 0.000 2.303 425 A HA 0.559 4.877 4.320 -0.003 0.000 0.317 425 A C 1.633 179.264 177.584 0.078 0.000 1.149 425 A CA 0.093 52.170 52.037 0.066 0.000 0.822 425 A CB 1.438 20.481 19.000 0.072 0.000 1.131 425 A HN 0.701 nan 8.150 nan 0.000 0.493 426 V N 0.302 120.264 119.914 0.079 0.000 2.380 426 V HA -0.244 3.874 4.120 -0.003 0.000 0.251 426 V C 1.959 178.111 176.094 0.097 0.000 1.063 426 V CA 2.771 65.128 62.300 0.095 0.000 1.055 426 V CB -2.140 29.752 31.823 0.115 0.000 0.657 426 V HN 1.069 nan 8.190 nan 0.000 0.455 427 T N -2.756 111.851 114.554 0.088 0.000 3.085 427 T HA 0.382 4.730 4.350 -0.003 0.000 0.263 427 T C 1.680 176.451 174.700 0.118 0.000 1.127 427 T CA 1.142 63.296 62.100 0.091 0.000 1.103 427 T CB 0.219 69.131 68.868 0.074 0.000 0.921 427 T HN 1.627 nan 8.240 nan 0.000 0.510 428 G N 1.010 109.886 108.800 0.128 0.000 2.201 428 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.212 428 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.212 428 G C 0.222 175.240 174.900 0.198 0.000 0.994 428 G CA -0.327 44.871 45.100 0.163 0.000 0.644 428 G HN 0.624 nan 8.290 nan 0.000 0.508 429 R N 0.782 121.382 120.500 0.166 0.000 2.679 429 R HA 0.595 4.933 4.340 -0.003 0.000 0.269 429 R C 0.903 177.264 176.300 0.102 0.000 1.076 429 R CA 0.463 56.664 56.100 0.167 0.000 1.160 429 R CB 0.594 30.984 30.300 0.150 0.000 1.054 429 R HN 0.494 nan 8.270 nan 0.000 0.507 430 A N 0.850 123.654 122.820 -0.027 0.000 2.271 430 A HA 0.414 4.732 4.320 -0.003 0.000 0.288 430 A C -0.134 177.320 177.584 -0.216 0.000 1.094 430 A CA -0.426 51.510 52.037 -0.168 0.000 0.828 430 A CB 0.874 19.634 19.000 -0.400 0.000 1.091 430 A HN 0.744 nan 8.150 nan 0.000 0.493 431 T N -1.025 113.346 114.554 -0.304 0.000 2.887 431 T HA 0.710 5.058 4.350 -0.003 0.000 0.288 431 T C -0.864 173.562 174.700 -0.457 0.000 1.021 431 T CA -0.609 61.372 62.100 -0.198 0.000 1.000 431 T CB 1.060 69.886 68.868 -0.069 0.000 1.034 431 T HN 0.660 nan 8.240 nan 0.000 0.467 432 H N 0.205 119.212 119.070 -0.104 0.000 2.637 432 H HA 0.876 5.430 4.556 -0.003 0.000 0.363 432 H C -0.178 175.033 175.328 -0.195 0.000 1.131 432 H CA -0.553 55.423 56.048 -0.120 0.000 1.183 432 H CB 1.821 31.517 29.762 -0.111 0.000 1.637 432 H HN 1.145 nan 8.280 nan 0.000 0.531 433 A N 1.033 123.753 122.820 -0.167 0.000 2.601 433 A HA 0.562 4.880 4.320 -0.003 0.000 0.291 433 A C -1.529 175.798 177.584 -0.428 0.000 1.075 433 A CA -0.965 50.784 52.037 -0.480 0.000 0.671 433 A CB 0.468 18.883 19.000 -0.976 0.000 1.277 433 A HN 0.600 nan 8.150 nan 0.000 0.417 434 F N -2.115 117.736 119.950 -0.166 0.000 2.985 434 F HA -0.126 4.400 4.527 -0.003 0.000 0.303 434 F C -2.268 173.070 175.800 -0.771 0.000 0.976 434 F CA 0.672 58.412 58.000 -0.434 0.000 1.013 434 F CB -2.376 36.533 39.000 -0.152 0.000 1.060 434 F HN 0.436 nan 8.300 nan 0.000 0.780 435 P HA 0.228 nan 4.420 nan 0.000 0.286 435 P C -0.270 176.974 177.300 -0.093 0.000 1.292 435 P CA -0.570 62.386 63.100 -0.241 0.000 0.842 435 P CB 1.120 32.789 31.700 -0.051 0.000 1.207 436 N N 0.919 119.586 118.700 -0.055 0.000 2.421 436 N HA 0.066 4.804 4.740 -0.003 0.000 0.260 436 N C 0.838 176.345 175.510 -0.004 0.000 1.173 436 N CA 0.066 53.100 53.050 -0.027 0.000 0.960 436 N CB -0.737 37.724 38.487 -0.043 0.000 1.273 436 N HN 0.299 nan 8.380 nan 0.000 0.497 437 L N 1.719 122.934 121.223 -0.013 0.000 2.610 437 L HA 0.062 4.400 4.340 -0.003 0.000 0.232 437 L C 1.489 178.296 176.870 -0.104 0.000 1.149 437 L CA 0.296 55.096 54.840 -0.065 0.000 0.872 437 L CB -0.166 41.906 42.059 0.022 0.000 0.992 437 L HN 0.496 nan 8.230 nan 0.000 0.447 438 A N 0.150 122.827 122.820 -0.239 0.000 2.415 438 A HA 0.075 4.393 4.320 -0.003 0.000 0.248 438 A C 1.230 178.701 177.584 -0.190 0.000 1.299 438 A CA -0.156 51.670 52.037 -0.353 0.000 0.899 438 A CB -0.135 18.355 19.000 -0.850 0.000 0.997 438 A HN 0.566 nan 8.150 nan 0.000 0.506 439 Q N -0.125 119.596 119.800 -0.132 0.000 2.063 439 Q HA 0.317 4.655 4.340 -0.003 0.000 0.245 439 Q C -0.690 175.279 176.000 -0.052 0.000 0.828 439 Q CA -0.520 55.234 55.803 -0.083 0.000 1.089 439 Q CB 0.149 28.863 28.738 -0.040 0.000 1.232 439 Q HN 0.248 nan 8.270 nan 0.000 0.445 440 I N 2.745 123.230 120.570 -0.143 0.000 2.588 440 I HA 0.258 4.426 4.170 -0.003 0.000 0.283 440 I C -1.976 174.067 176.117 -0.122 0.000 1.119 440 I CA -2.338 58.905 61.300 -0.095 0.000 1.419 440 I CB -0.113 37.594 38.000 -0.489 0.000 1.394 440 I HN 0.087 nan 8.210 nan 0.000 0.562 441 P HA 0.058 nan 4.420 nan 0.000 0.264 441 P C 0.345 177.587 177.300 -0.096 0.000 1.183 441 P CA 0.089 63.185 63.100 -0.007 0.000 0.763 441 P CB 0.451 32.206 31.700 0.092 0.000 0.807 442 G N 1.295 110.025 108.800 -0.116 0.000 2.572 442 G HA2 0.258 4.216 3.960 -0.003 0.000 0.261 442 G HA3 0.258 4.216 3.960 -0.003 0.000 0.261 442 G C 1.270 176.121 174.900 -0.082 0.000 1.197 442 G CA -0.464 44.547 45.100 -0.148 0.000 0.870 442 G HN 0.424 nan 8.290 nan 0.000 0.548 443 V N -1.741 118.127 119.914 -0.077 0.000 2.720 443 V HA -0.060 4.058 4.120 -0.003 0.000 0.256 443 V C 2.868 178.948 176.094 -0.024 0.000 1.082 443 V CA 2.354 64.635 62.300 -0.031 0.000 1.101 443 V CB -1.455 30.360 31.823 -0.014 0.000 0.693 443 V HN 0.783 nan 8.190 nan 0.000 0.479 444 R N 1.387 121.869 120.500 -0.031 0.000 2.236 444 R HA 0.187 4.526 4.340 -0.003 0.000 0.208 444 R C 1.599 177.882 176.300 -0.030 0.000 1.036 444 R CA 1.029 57.113 56.100 -0.025 0.000 1.001 444 R CB -1.135 29.151 30.300 -0.022 0.000 0.896 444 R HN 0.924 nan 8.270 nan 0.000 0.464 445 S N -0.079 115.604 115.700 -0.028 0.000 2.654 445 S HA 0.562 5.030 4.470 -0.003 0.000 0.283 445 S C -2.804 171.777 174.600 -0.031 0.000 1.180 445 S CA -1.802 56.384 58.200 -0.023 0.000 1.021 445 S CB 1.918 65.112 63.200 -0.009 0.000 1.018 445 S HN 0.142 nan 8.310 nan 0.000 0.532 446 P HA 0.094 nan 4.420 nan 0.000 0.261 446 P C -0.592 176.678 177.300 -0.050 0.000 1.183 446 P CA 0.659 63.656 63.100 -0.172 0.000 0.761 446 P CB -0.369 31.250 31.700 -0.135 0.000 0.785 447 Y N 0.944 121.261 120.300 0.029 0.000 4.916 447 Y HA -0.271 4.278 4.550 -0.003 0.000 0.247 447 Y C 2.004 177.941 175.900 0.063 0.000 0.962 447 Y CA 1.367 59.495 58.100 0.047 0.000 1.933 447 Y CB -2.580 35.912 38.460 0.053 0.000 1.451 447 Y HN 0.521 nan 8.280 nan 0.000 0.539 448 G N 0.189 109.063 108.800 0.124 0.000 2.442 448 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.219 448 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.219 448 G C 1.474 176.421 174.900 0.078 0.000 1.141 448 G CA 1.253 46.405 45.100 0.086 0.000 0.763 448 G HN 0.510 nan 8.290 nan 0.000 0.554 449 E N 0.352 120.592 120.200 0.067 0.000 2.058 449 E HA -0.164 4.185 4.350 -0.003 0.000 0.194 449 E C 2.658 179.320 176.600 0.103 0.000 0.997 449 E CA 1.236 57.677 56.400 0.068 0.000 0.801 449 E CB -0.190 29.540 29.700 0.050 0.000 0.746 449 E HN 0.592 nan 8.360 nan 0.000 0.450 450 Q N -0.357 119.526 119.800 0.138 0.000 2.123 450 Q HA -0.086 4.252 4.340 -0.003 0.000 0.199 450 Q C 2.470 178.565 176.000 0.159 0.000 0.966 450 Q CA 1.222 57.111 55.803 0.143 0.000 0.845 450 Q CB -0.069 28.772 28.738 0.172 0.000 0.907 450 Q HN 0.280 nan 8.270 nan 0.000 0.439 451 C N 0.113 119.550 119.300 0.228 0.000 2.432 451 C HA -0.094 4.364 4.460 -0.003 0.000 0.277 451 C C 2.587 177.708 174.990 0.219 0.000 1.249 451 C CA 0.637 59.843 59.018 0.314 0.000 1.725 451 C CB -0.716 27.296 27.740 0.453 0.000 2.028 451 C HN 0.418 nan 8.230 nan 0.000 0.477 452 R N 1.317 121.903 120.500 0.144 0.000 2.073 452 R HA -0.039 4.299 4.340 -0.003 0.000 0.234 452 R C 2.232 178.682 176.300 0.250 0.000 1.134 452 R CA 1.797 57.972 56.100 0.124 0.000 0.952 452 R CB -0.772 29.527 30.300 -0.001 0.000 0.850 452 R HN 0.505 nan 8.270 nan 0.000 0.433 453 A N -0.175 122.756 122.820 0.186 0.000 2.070 453 A HA -0.031 4.287 4.320 -0.003 0.000 0.220 453 A C 2.135 179.861 177.584 0.236 0.000 1.159 453 A CA 1.541 53.697 52.037 0.199 0.000 0.656 453 A CB -0.673 18.410 19.000 0.139 0.000 0.800 453 A HN 0.411 nan 8.150 nan 0.000 0.453 454 A N -1.367 121.495 122.820 0.069 0.000 2.119 454 A HA 0.286 4.604 4.320 -0.003 0.000 0.217 454 A C 0.326 177.691 177.584 -0.366 0.000 1.153 454 A CA 0.285 52.135 52.037 -0.311 0.000 0.692 454 A CB -0.332 18.311 19.000 -0.595 0.000 0.799 454 A HN 0.358 nan 8.150 nan 0.000 0.458 455 F N -0.181 119.768 119.950 -0.002 0.000 2.361 455 F HA 0.591 5.116 4.527 -0.003 0.000 0.364 455 F C 0.706 176.631 175.800 0.207 0.000 1.117 455 F CA 0.078 58.001 58.000 -0.128 0.000 1.071 455 F CB 1.647 40.240 39.000 -0.678 0.000 1.188 455 F HN 0.162 nan 8.300 nan 0.000 0.464 456 G N 0.782 109.932 108.800 0.583 0.000 2.556 456 G HA2 0.453 4.411 3.960 -0.003 0.000 0.294 456 G HA3 0.453 4.411 3.960 -0.003 0.000 0.294 456 G C 0.020 175.061 174.900 0.234 0.000 1.516 456 G CA -0.242 45.101 45.100 0.405 0.000 0.824 456 G HN 0.687 nan 8.290 nan 0.000 0.535 457 A N 0.246 123.197 122.820 0.217 0.000 1.978 457 A HA -0.040 4.278 4.320 -0.003 0.000 0.220 457 A C 2.017 179.698 177.584 0.161 0.000 1.170 457 A CA 2.318 54.507 52.037 0.253 0.000 0.636 457 A CB -0.564 18.633 19.000 0.327 0.000 0.810 457 A HN 1.058 nan 8.150 nan 0.000 0.448 458 E N -0.705 119.479 120.200 -0.027 0.000 2.209 458 E HA -0.267 4.081 4.350 -0.003 0.000 0.196 458 E C 1.188 177.723 176.600 -0.108 0.000 0.993 458 E CA 1.442 57.787 56.400 -0.092 0.000 0.819 458 E CB -0.606 28.975 29.700 -0.198 0.000 0.745 458 E HN 0.750 nan 8.360 nan 0.000 0.477 459 H N -0.601 118.513 119.070 0.072 0.000 2.556 459 H HA 0.081 4.636 4.556 -0.003 0.000 0.268 459 H C -0.116 175.183 175.328 -0.049 0.000 0.996 459 H CA 0.785 56.830 56.048 -0.005 0.000 1.157 459 H CB -0.447 29.296 29.762 -0.031 0.000 1.355 459 H HN 0.357 nan 8.280 nan 0.000 0.597 460 H N 0.510 119.533 119.070 -0.078 0.000 2.476 460 H HA 0.401 4.955 4.556 -0.003 0.000 0.328 460 H C -0.739 174.475 175.328 -0.190 0.000 1.073 460 H CA -0.577 55.290 56.048 -0.301 0.000 1.229 460 H CB 0.440 29.787 29.762 -0.692 0.000 1.432 460 H HN -0.038 nan 8.280 nan 0.000 0.477 461 L N 4.245 124.988 121.223 -0.800 0.000 2.295 461 L HA 0.228 4.566 4.340 -0.003 0.000 0.285 461 L C 0.181 176.703 176.870 -0.578 0.000 1.035 461 L CA -0.987 53.589 54.840 -0.441 0.000 0.806 461 L CB 1.245 43.160 42.059 -0.240 0.000 1.214 461 L HN 0.738 nan 8.230 nan 0.000 0.426 462 D N 1.921 122.297 120.400 -0.041 0.000 2.533 462 D HA 0.010 4.649 4.640 -0.003 0.000 0.236 462 D C 1.320 177.663 176.300 0.072 0.000 1.137 462 D CA 0.830 54.973 54.000 0.238 0.000 0.867 462 D CB 1.521 42.592 40.800 0.451 0.000 1.170 462 D HN 0.660 nan 8.370 nan 0.000 0.474 463 G N 3.640 112.517 108.800 0.129 0.000 2.450 463 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.220 463 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.220 463 G C 1.267 176.213 174.900 0.076 0.000 1.130 463 G CA 0.554 45.698 45.100 0.075 0.000 0.760 463 G HN 0.536 nan 8.290 nan 0.000 0.557 464 I N 1.124 121.763 120.570 0.115 0.000 2.499 464 I HA -0.007 4.161 4.170 -0.003 0.000 0.243 464 I C 2.957 179.113 176.117 0.065 0.000 1.085 464 I CA 1.903 63.253 61.300 0.084 0.000 1.422 464 I CB -1.413 36.643 38.000 0.093 0.000 1.165 464 I HN 0.309 nan 8.210 nan 0.000 0.440 465 T N -1.656 112.948 114.554 0.083 0.000 3.081 465 T HA 0.205 4.554 4.350 -0.003 0.000 0.255 465 T C 1.637 176.365 174.700 0.047 0.000 1.113 465 T CA 0.759 62.895 62.100 0.060 0.000 1.082 465 T CB 0.108 69.015 68.868 0.065 0.000 0.939 465 T HN 0.523 nan 8.240 nan 0.000 0.506 466 G N 1.632 110.458 108.800 0.043 0.000 2.189 466 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.267 466 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.267 466 G C 0.082 174.997 174.900 0.024 0.000 0.975 466 G CA 0.241 45.346 45.100 0.007 0.000 0.644 466 G HN 0.606 nan 8.290 nan 0.000 0.537 467 K N 1.101 121.544 120.400 0.072 0.000 2.270 467 K HA 0.433 4.751 4.320 -0.003 0.000 0.276 467 K C -2.269 174.426 176.600 0.157 0.000 1.023 467 K CA -2.223 54.117 56.287 0.088 0.000 0.955 467 K CB 0.656 33.204 32.500 0.079 0.000 0.975 467 K HN 0.108 nan 8.250 nan 0.000 0.471 468 P HA 0.038 nan 4.420 nan 0.000 0.269 468 P C -0.525 176.981 177.300 0.344 0.000 1.215 468 P CA -0.131 63.076 63.100 0.179 0.000 0.780 468 P CB 0.379 32.137 31.700 0.096 0.000 0.898 469 W N 1.243 122.603 121.300 0.099 0.000 2.213 469 W HA 0.426 5.084 4.660 -0.003 0.000 0.356 469 W C -0.420 176.155 176.519 0.093 0.000 1.273 469 W CA -0.122 57.313 57.345 0.151 0.000 1.391 469 W CB 0.310 29.950 29.460 0.301 0.000 1.187 469 W HN 0.008 nan 8.180 nan 0.000 0.649 470 V N 1.038 121.102 119.914 0.250 0.000 2.769 470 V HA 0.350 4.468 4.120 -0.003 0.000 0.312 470 V C -0.453 175.730 176.094 0.148 0.000 1.058 470 V CA -1.161 61.219 62.300 0.134 0.000 0.952 470 V CB 1.535 33.379 31.823 0.035 0.000 1.019 470 V HN 0.425 nan 8.190 nan 0.000 0.445 471 Q N 1.836 121.698 119.800 0.102 0.000 2.282 471 Q HA 0.747 5.086 4.340 -0.003 0.000 0.260 471 Q C -0.771 175.245 176.000 0.026 0.000 0.964 471 Q CA -0.657 55.189 55.803 0.071 0.000 0.880 471 Q CB 1.843 30.630 28.738 0.081 0.000 1.286 471 Q HN 0.931 nan 8.270 nan 0.000 0.445 472 A N 2.672 125.481 122.820 -0.019 0.000 2.291 472 A HA 0.713 5.031 4.320 -0.003 0.000 0.311 472 A C -0.271 177.280 177.584 -0.055 0.000 1.224 472 A CA -0.288 51.728 52.037 -0.036 0.000 0.821 472 A CB 1.024 19.981 19.000 -0.072 0.000 1.172 472 A HN 0.733 nan 8.150 nan 0.000 0.494 473 G N 1.645 110.447 108.800 0.004 0.000 2.370 473 G HA2 0.576 4.535 3.960 -0.003 0.000 0.317 473 G HA3 0.576 4.535 3.960 -0.003 0.000 0.317 473 G C -0.917 174.031 174.900 0.080 0.000 1.162 473 G CA -0.258 44.863 45.100 0.034 0.000 0.922 473 G HN 0.519 nan 8.290 nan 0.000 0.454 474 I N 2.336 122.968 120.570 0.103 0.000 2.582 474 I HA 0.411 4.579 4.170 -0.003 0.000 0.292 474 I C -0.852 175.476 176.117 0.353 0.000 1.066 474 I CA -0.855 60.570 61.300 0.207 0.000 1.053 474 I CB 2.523 40.666 38.000 0.238 0.000 1.241 474 I HN 0.580 nan 8.210 nan 0.000 0.421 475 D N 4.482 125.055 120.400 0.288 0.000 2.601 475 D HA 0.622 5.260 4.640 -0.003 0.000 0.230 475 D C -0.922 175.407 176.300 0.048 0.000 1.106 475 D CA -0.863 53.292 54.000 0.258 0.000 0.873 475 D CB 2.340 43.262 40.800 0.203 0.000 1.515 475 D HN 0.544 nan 8.370 nan 0.000 0.468 476 A N 1.264 124.033 122.820 -0.085 0.000 2.396 476 A HA 0.406 4.724 4.320 -0.003 0.000 0.279 476 A C 0.292 177.843 177.584 -0.055 0.000 1.165 476 A CA -0.458 51.432 52.037 -0.244 0.000 0.824 476 A CB -0.021 18.799 19.000 -0.300 0.000 1.100 476 A HN 0.444 nan 8.150 nan 0.000 0.516 477 S N 1.947 117.621 115.700 -0.043 0.000 2.516 477 S HA 0.372 4.840 4.470 -0.003 0.000 0.282 477 S C 1.355 175.996 174.600 0.069 0.000 1.286 477 S CA 0.559 58.778 58.200 0.031 0.000 1.066 477 S CB 0.487 63.703 63.200 0.027 0.000 0.884 477 S HN 1.965 nan 8.310 nan 0.000 0.491 478 G N 2.588 111.465 108.800 0.128 0.000 2.451 478 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.296 478 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.296 478 G C 0.691 175.691 174.900 0.166 0.000 0.922 478 G CA 0.492 45.709 45.100 0.195 0.000 1.074 478 G HN 0.713 nan 8.290 nan 0.000 0.509 479 L N -0.196 121.099 121.223 0.119 0.000 2.013 479 L HA -0.110 4.229 4.340 -0.003 0.000 0.212 479 L C 2.604 179.570 176.870 0.159 0.000 1.073 479 L CA 2.892 57.798 54.840 0.109 0.000 0.753 479 L CB -0.276 41.831 42.059 0.080 0.000 0.890 479 L HN 0.471 nan 8.230 nan 0.000 0.432 480 E N -0.450 119.838 120.200 0.146 0.000 2.058 480 E HA -0.249 4.099 4.350 -0.003 0.000 0.194 480 E C 2.342 179.077 176.600 0.224 0.000 0.997 480 E CA 1.736 58.215 56.400 0.132 0.000 0.801 480 E CB -0.401 29.294 29.700 -0.007 0.000 0.746 480 E HN 0.544 nan 8.360 nan 0.000 0.450 481 L N 0.578 121.973 121.223 0.287 0.000 2.083 481 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 481 L C 2.674 179.730 176.870 0.311 0.000 1.083 481 L CA 1.086 56.120 54.840 0.323 0.000 0.752 481 L CB -0.228 42.013 42.059 0.304 0.000 0.899 481 L HN 0.071 nan 8.230 nan 0.000 0.433 482 R N -1.215 119.443 120.500 0.264 0.000 2.092 482 R HA -0.136 4.202 4.340 -0.003 0.000 0.231 482 R C 2.337 178.842 176.300 0.342 0.000 1.119 482 R CA 1.523 57.786 56.100 0.272 0.000 0.970 482 R CB -0.773 29.665 30.300 0.230 0.000 0.864 482 R HN 0.413 nan 8.270 nan 0.000 0.440 483 C N 0.884 120.411 119.300 0.378 0.000 2.425 483 C HA -0.064 4.394 4.460 -0.003 0.000 0.277 483 C C 2.611 177.842 174.990 0.402 0.000 1.280 483 C CA 0.239 59.535 59.018 0.463 0.000 1.744 483 C CB -0.890 27.125 27.740 0.458 0.000 1.989 483 C HN 0.430 nan 8.230 nan 0.000 0.491 484 L N 2.099 123.526 121.223 0.339 0.000 2.017 484 L HA -0.009 4.329 4.340 -0.003 0.000 0.208 484 L C 2.556 179.541 176.870 0.192 0.000 1.073 484 L CA 2.420 57.427 54.840 0.278 0.000 0.745 484 L CB -1.095 41.094 42.059 0.217 0.000 0.894 484 L HN 0.249 nan 8.230 nan 0.000 0.432 485 A N -0.984 121.979 122.820 0.238 0.000 1.883 485 A HA -0.337 3.982 4.320 -0.003 0.000 0.217 485 A C 2.316 179.937 177.584 0.063 0.000 1.186 485 A CA 1.951 54.131 52.037 0.239 0.000 0.624 485 A CB -1.232 17.975 19.000 0.345 0.000 0.822 485 A HN 0.781 nan 8.150 nan 0.000 0.444 486 H N -1.457 117.517 119.070 -0.160 0.000 2.319 486 H HA -0.170 4.384 4.556 -0.003 0.000 0.297 486 H C 1.539 176.589 175.328 -0.463 0.000 1.097 486 H CA 2.351 58.081 56.048 -0.529 0.000 1.285 486 H CB -0.416 28.549 29.762 -1.328 0.000 1.368 486 H HN 0.427 nan 8.280 nan 0.000 0.495 487 F N 0.528 120.324 119.950 -0.257 0.000 2.407 487 F HA -0.094 4.431 4.527 -0.003 0.000 0.299 487 F C 2.401 178.143 175.800 -0.096 0.000 1.097 487 F CA 1.194 59.061 58.000 -0.222 0.000 1.422 487 F CB -0.283 38.708 39.000 -0.016 0.000 1.067 487 F HN 0.360 nan 8.300 nan 0.000 0.539 488 M N -1.666 117.999 119.600 0.109 0.000 2.556 488 M HA 0.354 4.832 4.480 -0.003 0.000 0.245 488 M C 1.966 178.307 176.300 0.069 0.000 1.128 488 M CA 0.901 56.312 55.300 0.184 0.000 1.069 488 M CB -0.807 31.822 32.600 0.048 0.000 1.469 488 M HN -0.007 nan 8.290 nan 0.000 0.494 489 A N 2.842 125.605 122.820 -0.095 0.000 1.978 489 A HA -0.188 4.130 4.320 -0.003 0.000 0.220 489 A C 2.313 179.780 177.584 -0.195 0.000 1.170 489 A CA 1.948 53.905 52.037 -0.133 0.000 0.636 489 A CB -0.739 18.133 19.000 -0.214 0.000 0.810 489 A HN 0.774 nan 8.150 nan 0.000 0.448 490 R N -2.222 118.061 120.500 -0.360 0.000 2.323 490 R HA 0.161 4.500 4.340 -0.003 0.000 0.198 490 R C 0.563 176.508 176.300 -0.592 0.000 0.988 490 R CA 1.231 57.023 56.100 -0.514 0.000 1.041 490 R CB -0.393 29.498 30.300 -0.682 0.000 0.926 490 R HN 0.403 nan 8.270 nan 0.000 0.476 491 F N 0.032 119.945 119.950 -0.062 0.000 2.740 491 F HA 0.216 4.741 4.527 -0.004 0.000 0.304 491 F C 0.930 176.703 175.800 -0.045 0.000 1.098 491 F CA -0.249 57.720 58.000 -0.051 0.000 1.258 491 F CB 0.567 39.535 39.000 -0.053 0.000 1.061 491 F HN 0.178 nan 8.300 nan 0.000 0.598 492 D N -2.170 118.297 120.400 0.112 0.000 2.527 492 D HA 0.039 4.677 4.640 -0.003 0.000 0.224 492 D C -0.154 176.162 176.300 0.027 0.000 1.217 492 D CA 0.080 54.120 54.000 0.067 0.000 0.819 492 D CB -0.629 40.218 40.800 0.080 0.000 1.061 492 D HN 0.011 nan 8.370 nan 0.000 0.515 493 N N 0.870 119.565 118.700 -0.008 0.000 2.725 493 N HA -0.165 4.573 4.740 -0.003 0.000 0.249 493 N C 1.134 176.640 175.510 -0.007 0.000 1.103 493 N CA 1.317 54.351 53.050 -0.027 0.000 0.707 493 N CB -1.637 36.836 38.487 -0.024 0.000 1.043 493 N HN 0.684 nan 8.380 nan 0.000 0.553 494 G N -2.183 106.623 108.800 0.010 0.000 2.157 494 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.248 494 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.248 494 G C 0.975 175.938 174.900 0.104 0.000 0.979 494 G CA 1.511 46.641 45.100 0.049 0.000 0.650 494 G HN 0.879 nan 8.290 nan 0.000 0.529 495 E N -0.529 119.726 120.200 0.091 0.000 2.038 495 E HA -0.186 4.162 4.350 -0.003 0.000 0.195 495 E C 1.977 178.679 176.600 0.169 0.000 1.000 495 E CA 1.872 58.332 56.400 0.100 0.000 0.803 495 E CB -0.676 29.067 29.700 0.073 0.000 0.750 495 E HN 0.952 nan 8.360 nan 0.000 0.448 496 Y N 0.652 120.982 120.300 0.050 0.000 2.181 496 Y HA 0.041 4.589 4.550 -0.004 0.000 0.288 496 Y C 2.888 178.826 175.900 0.065 0.000 1.146 496 Y CA 1.634 59.767 58.100 0.055 0.000 1.164 496 Y CB -0.491 38.000 38.460 0.052 0.000 0.982 496 Y HN 0.321 nan 8.280 nan 0.000 0.515 497 A N -0.957 121.992 122.820 0.215 0.000 1.933 497 A HA -0.259 4.059 4.320 -0.003 0.000 0.218 497 A C 2.233 179.861 177.584 0.074 0.000 1.175 497 A CA 1.884 53.999 52.037 0.131 0.000 0.628 497 A CB -1.140 17.929 19.000 0.115 0.000 0.814 497 A HN 0.674 nan 8.150 nan 0.000 0.444 498 H N -0.516 118.563 119.070 0.015 0.000 2.389 498 H HA -0.104 4.451 4.556 -0.002 0.000 0.299 498 H C 1.991 177.297 175.328 -0.036 0.000 1.081 498 H CA 1.941 57.986 56.048 -0.005 0.000 1.345 498 H CB 0.056 29.819 29.762 0.001 0.000 1.393 498 H HN 0.540 nan 8.280 nan 0.000 0.520 499 E N 0.668 120.908 120.200 0.067 0.000 2.107 499 E HA -0.055 4.293 4.350 -0.003 0.000 0.191 499 E C 2.526 179.043 176.600 -0.137 0.000 0.982 499 E CA 0.917 57.295 56.400 -0.035 0.000 0.809 499 E CB -0.275 29.355 29.700 -0.118 0.000 0.756 499 E HN 0.548 nan 8.360 nan 0.000 0.459 500 I N -0.164 120.306 120.570 -0.167 0.000 2.179 500 I HA -0.239 3.929 4.170 -0.003 0.000 0.242 500 I C 1.644 177.698 176.117 -0.104 0.000 1.088 500 I CA 0.611 61.819 61.300 -0.153 0.000 1.357 500 I CB -0.199 37.743 38.000 -0.097 0.000 1.051 500 I HN 0.167 nan 8.210 nan 0.000 0.409 501 L N 0.387 121.545 121.223 -0.108 0.000 2.217 501 L HA -0.101 4.237 4.340 -0.003 0.000 0.211 501 L C 1.866 178.650 176.870 -0.142 0.000 1.107 501 L CA 1.637 56.409 54.840 -0.113 0.000 0.783 501 L CB -0.849 41.136 42.059 -0.124 0.000 0.919 501 L HN 0.335 nan 8.230 nan 0.000 0.442 502 N N -1.671 116.912 118.700 -0.194 0.000 2.594 502 N HA 0.123 4.862 4.740 -0.003 0.000 0.237 502 N C 1.195 176.659 175.510 -0.077 0.000 1.057 502 N CA 0.853 53.809 53.050 -0.157 0.000 0.883 502 N CB -0.018 38.310 38.487 -0.264 0.000 1.538 502 N HN 0.242 nan 8.380 nan 0.000 0.451 503 G N 0.573 109.337 108.800 -0.060 0.000 2.679 503 G HA2 0.116 4.074 3.960 -0.003 0.000 0.202 503 G HA3 0.116 4.074 3.960 -0.003 0.000 0.202 503 G C -0.912 173.962 174.900 -0.043 0.000 1.566 503 G CA 0.248 45.333 45.100 -0.024 0.000 1.074 503 G HN 0.182 nan 8.290 nan 0.000 0.564 504 D N -1.499 118.874 120.400 -0.044 0.000 2.378 504 D HA 0.256 4.894 4.640 -0.003 0.000 0.265 504 D C 1.106 177.349 176.300 -0.095 0.000 1.229 504 D CA -0.637 53.335 54.000 -0.047 0.000 0.914 504 D CB 0.704 41.508 40.800 0.007 0.000 1.140 504 D HN 0.075 nan 8.370 nan 0.000 0.516 505 I N 2.945 123.387 120.570 -0.214 0.000 2.300 505 I HA -0.300 3.868 4.170 -0.003 0.000 0.252 505 I C 1.654 177.642 176.117 -0.216 0.000 1.119 505 I CA 1.823 62.928 61.300 -0.325 0.000 1.384 505 I CB -0.094 37.611 38.000 -0.491 0.000 1.062 505 I HN 0.551 nan 8.210 nan 0.000 0.426 506 H N -0.150 118.894 119.070 -0.044 0.000 2.326 506 H HA -0.067 4.487 4.556 -0.003 0.000 0.301 506 H C 2.242 177.568 175.328 -0.003 0.000 1.081 506 H CA 2.115 58.149 56.048 -0.024 0.000 1.334 506 H CB -1.063 28.679 29.762 -0.034 0.000 1.385 506 H HN 0.481 nan 8.280 nan 0.000 0.504 507 T N 1.491 116.112 114.554 0.112 0.000 2.684 507 T HA -0.203 4.145 4.350 -0.003 0.000 0.267 507 T C 2.065 176.798 174.700 0.056 0.000 1.036 507 T CA 2.172 64.312 62.100 0.066 0.000 1.148 507 T CB -0.269 68.624 68.868 0.041 0.000 0.863 507 T HN 0.251 nan 8.240 nan 0.000 0.436 508 K N 0.658 121.081 120.400 0.038 0.000 2.044 508 K HA -0.185 4.133 4.320 -0.003 0.000 0.210 508 K C 2.015 178.684 176.600 0.115 0.000 1.049 508 K CA 1.727 58.041 56.287 0.046 0.000 0.927 508 K CB -0.148 32.351 32.500 -0.002 0.000 0.713 508 K HN 0.337 nan 8.250 nan 0.000 0.443 509 N N 0.342 119.143 118.700 0.168 0.000 2.309 509 N HA -0.160 4.578 4.740 -0.003 0.000 0.182 509 N C 2.129 177.746 175.510 0.178 0.000 1.018 509 N CA 1.556 54.797 53.050 0.319 0.000 0.876 509 N CB -0.314 38.369 38.487 0.327 0.000 0.972 509 N HN 0.498 nan 8.380 nan 0.000 0.434 510 Q N 0.888 120.744 119.800 0.093 0.000 2.230 510 Q HA 0.061 4.399 4.340 -0.003 0.000 0.202 510 Q C 2.116 178.129 176.000 0.021 0.000 0.963 510 Q CA 0.807 56.626 55.803 0.026 0.000 0.866 510 Q CB -0.624 28.127 28.738 0.022 0.000 0.931 510 Q HN 0.447 nan 8.270 nan 0.000 0.452 511 I N -0.136 120.463 120.570 0.048 0.000 2.400 511 I HA -0.009 4.160 4.170 -0.003 0.000 0.248 511 I C 2.910 179.054 176.117 0.045 0.000 1.109 511 I CA 0.763 62.084 61.300 0.034 0.000 1.425 511 I CB -0.194 37.824 38.000 0.030 0.000 1.094 511 I HN 0.406 nan 8.210 nan 0.000 0.425 512 A N 1.105 123.981 122.820 0.094 0.000 1.902 512 A HA 0.065 4.383 4.320 -0.003 0.000 0.217 512 A C 1.554 179.214 177.584 0.126 0.000 1.181 512 A CA 1.424 53.519 52.037 0.097 0.000 0.623 512 A CB -0.598 18.472 19.000 0.117 0.000 0.818 512 A HN 0.353 nan 8.150 nan 0.000 0.443 513 A N 0.347 123.262 122.820 0.158 0.000 2.260 513 A HA 0.535 4.853 4.320 -0.003 0.000 0.312 513 A C -0.421 177.112 177.584 -0.085 0.000 1.321 513 A CA -0.466 51.561 52.037 -0.016 0.000 0.928 513 A CB -0.004 18.799 19.000 -0.330 0.000 1.158 513 A HN 0.286 nan 8.150 nan 0.000 0.542 514 E N 1.077 121.237 120.200 -0.067 0.000 2.030 514 E HA 0.301 4.649 4.350 -0.003 0.000 0.267 514 E C 0.059 176.606 176.600 -0.089 0.000 1.172 514 E CA 0.730 57.095 56.400 -0.059 0.000 1.080 514 E CB -0.469 29.207 29.700 -0.040 0.000 1.080 514 E HN 0.718 nan 8.360 nan 0.000 0.446 515 L N 2.582 123.746 121.223 -0.098 0.000 2.354 515 L HA 0.634 4.972 4.340 -0.003 0.000 0.269 515 L C -1.260 175.575 176.870 -0.060 0.000 1.005 515 L CA -1.556 53.221 54.840 -0.105 0.000 0.819 515 L CB 0.688 42.648 42.059 -0.165 0.000 1.311 515 L HN 0.261 nan 8.230 nan 0.000 0.423 516 P HA 0.048 nan 4.420 nan 0.000 0.199 516 P C 0.839 178.126 177.300 -0.023 0.000 1.146 516 P CA 1.792 64.876 63.100 -0.028 0.000 0.905 516 P CB -0.100 31.587 31.700 -0.022 0.000 0.737 517 T N -0.884 113.658 114.554 -0.020 0.000 2.802 517 T HA 0.105 4.453 4.350 -0.003 0.000 0.305 517 T C 1.342 176.031 174.700 -0.018 0.000 1.053 517 T CA -0.021 62.070 62.100 -0.016 0.000 1.058 517 T CB 0.167 69.027 68.868 -0.014 0.000 0.988 517 T HN 0.116 nan 8.240 nan 0.000 0.539 518 R N -0.013 120.479 120.500 -0.013 0.000 2.153 518 R HA -0.046 4.292 4.340 -0.003 0.000 0.218 518 R C 0.848 177.125 176.300 -0.038 0.000 1.072 518 R CA 1.258 57.352 56.100 -0.010 0.000 0.990 518 R CB -0.079 30.223 30.300 0.003 0.000 0.889 518 R HN 0.737 nan 8.270 nan 0.000 0.452 519 D N 0.317 120.690 120.400 -0.045 0.000 2.183 519 D HA -0.086 4.552 4.640 -0.003 0.000 0.203 519 D C 1.247 177.518 176.300 -0.048 0.000 0.969 519 D CA 0.952 54.912 54.000 -0.067 0.000 0.842 519 D CB -0.257 40.518 40.800 -0.043 0.000 0.957 519 D HN 0.256 nan 8.370 nan 0.000 0.484 520 N N 0.850 119.535 118.700 -0.025 0.000 2.061 520 N HA -0.151 4.587 4.740 -0.003 0.000 0.193 520 N C 1.709 177.230 175.510 0.019 0.000 1.030 520 N CA 1.772 54.819 53.050 -0.004 0.000 0.856 520 N CB -0.335 38.138 38.487 -0.023 0.000 1.023 520 N HN 0.138 nan 8.380 nan 0.000 0.424 521 A N 0.790 123.608 122.820 -0.004 0.000 1.902 521 A HA -0.169 4.150 4.320 -0.003 0.000 0.217 521 A C 2.011 179.615 177.584 0.034 0.000 1.181 521 A CA 1.520 53.583 52.037 0.043 0.000 0.623 521 A CB -0.577 18.442 19.000 0.032 0.000 0.818 521 A HN 0.289 nan 8.150 nan 0.000 0.443 522 K N -1.135 119.204 120.400 -0.101 0.000 2.360 522 K HA -0.135 4.184 4.320 -0.003 0.000 0.201 522 K C 1.707 178.168 176.600 -0.232 0.000 1.046 522 K CA 1.731 57.811 56.287 -0.345 0.000 0.945 522 K CB -0.291 31.899 32.500 -0.516 0.000 0.750 522 K HN 0.576 nan 8.250 nan 0.000 0.464 523 T N -1.072 113.453 114.554 -0.049 0.000 3.000 523 T HA 0.031 4.379 4.350 -0.003 0.000 0.248 523 T C 1.299 176.060 174.700 0.102 0.000 1.034 523 T CA -0.142 61.987 62.100 0.049 0.000 1.060 523 T CB -0.166 68.741 68.868 0.064 0.000 0.983 523 T HN 0.150 nan 8.240 nan 0.000 0.482 524 F N 1.702 121.616 119.950 -0.060 0.000 2.060 524 F HA 0.062 4.588 4.527 -0.003 0.000 0.295 524 F C 1.958 177.734 175.800 -0.040 0.000 1.120 524 F CA 0.884 58.845 58.000 -0.066 0.000 1.205 524 F CB -0.436 38.464 39.000 -0.167 0.000 0.986 524 F HN 0.116 nan 8.300 nan 0.000 0.470 525 I N 0.239 120.687 120.570 -0.203 0.000 2.118 525 I HA -0.370 3.798 4.170 -0.003 0.000 0.241 525 I C 2.232 178.363 176.117 0.024 0.000 1.070 525 I CA 1.900 63.065 61.300 -0.225 0.000 1.327 525 I CB -0.988 36.968 38.000 -0.073 0.000 1.034 525 I HN 0.341 nan 8.210 nan 0.000 0.405 526 Y N -0.201 120.154 120.300 0.093 0.000 2.333 526 Y HA -0.176 4.373 4.550 -0.002 0.000 0.290 526 Y C 2.468 178.464 175.900 0.161 0.000 1.144 526 Y CA 0.327 58.540 58.100 0.188 0.000 1.228 526 Y CB -0.597 37.998 38.460 0.226 0.000 0.985 526 Y HN 0.328 nan 8.280 nan 0.000 0.542 527 G N -0.583 108.323 108.800 0.177 0.000 2.421 527 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.217 527 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.217 527 G C 1.334 176.241 174.900 0.011 0.000 1.143 527 G CA 0.319 45.472 45.100 0.087 0.000 0.784 527 G HN 0.371 nan 8.290 nan 0.000 0.541 528 F N 1.202 120.975 119.950 -0.295 0.000 2.113 528 F HA 0.108 4.634 4.527 -0.002 0.000 0.297 528 F C 2.448 178.177 175.800 -0.119 0.000 1.103 528 F CA 1.091 58.903 58.000 -0.313 0.000 1.248 528 F CB -0.175 38.502 39.000 -0.539 0.000 0.999 528 F HN 0.019 nan 8.300 nan 0.000 0.475 529 L N -1.297 119.946 121.223 0.033 0.000 2.005 529 L HA -0.230 4.108 4.340 -0.003 0.000 0.207 529 L C 1.812 178.559 176.870 -0.205 0.000 1.072 529 L CA 1.242 56.022 54.840 -0.101 0.000 0.744 529 L CB -1.095 40.941 42.059 -0.039 0.000 0.895 529 L HN 0.056 nan 8.230 nan 0.000 0.433 530 Y N 0.940 121.234 120.300 -0.009 0.000 2.542 530 Y HA 0.214 4.763 4.550 -0.003 0.000 0.326 530 Y C 1.351 177.211 175.900 -0.065 0.000 1.218 530 Y CA 0.163 58.240 58.100 -0.039 0.000 1.277 530 Y CB -1.023 37.423 38.460 -0.022 0.000 1.064 530 Y HN 0.247 nan 8.280 nan 0.000 0.499 531 G N 0.784 109.572 108.800 -0.019 0.000 3.116 531 G HA2 0.177 4.135 3.960 -0.003 0.000 0.685 531 G HA3 0.177 4.135 3.960 -0.003 0.000 0.685 531 G C -0.567 174.342 174.900 0.016 0.000 1.327 531 G CA -0.210 44.860 45.100 -0.050 0.000 1.107 531 G HN 0.964 nan 8.290 nan 0.000 0.591 532 A N 1.620 124.446 122.820 0.010 0.000 2.549 532 A HA 0.864 5.182 4.320 -0.003 0.000 0.306 532 A C 0.586 178.203 177.584 0.055 0.000 1.053 532 A CA 0.507 52.569 52.037 0.042 0.000 0.892 532 A CB 0.424 19.455 19.000 0.051 0.000 1.329 532 A HN 2.586 nan 8.150 nan 0.000 0.388 533 G N 0.387 109.224 108.800 0.062 0.000 2.732 533 G HA2 0.407 4.365 3.960 -0.003 0.000 0.244 533 G HA3 0.407 4.365 3.960 -0.003 0.000 0.244 533 G C 0.878 175.828 174.900 0.083 0.000 1.226 533 G CA 0.688 45.829 45.100 0.067 0.000 0.860 533 G HN 1.457 nan 8.290 nan 0.000 0.583 534 D N -0.591 119.862 120.400 0.087 0.000 2.309 534 D HA 0.109 4.747 4.640 -0.003 0.000 0.212 534 D C 2.196 178.549 176.300 0.089 0.000 0.968 534 D CA 2.395 56.457 54.000 0.103 0.000 0.882 534 D CB -0.639 40.215 40.800 0.091 0.000 0.918 534 D HN 0.834 nan 8.370 nan 0.000 0.503 535 E N 0.204 120.448 120.200 0.072 0.000 1.997 535 E HA -0.067 4.281 4.350 -0.003 0.000 0.201 535 E C 2.582 179.223 176.600 0.069 0.000 1.011 535 E CA 2.458 58.896 56.400 0.063 0.000 0.847 535 E CB -1.420 28.312 29.700 0.053 0.000 0.787 535 E HN 0.861 nan 8.360 nan 0.000 0.472 536 K N 0.023 120.464 120.400 0.068 0.000 2.218 536 K HA 0.094 4.412 4.320 -0.003 0.000 0.205 536 K C 2.608 179.265 176.600 0.095 0.000 1.046 536 K CA 2.952 59.282 56.287 0.071 0.000 0.933 536 K CB -1.803 30.735 32.500 0.063 0.000 0.728 536 K HN 1.180 nan 8.250 nan 0.000 0.454 537 I N 0.549 121.189 120.570 0.118 0.000 2.072 537 I HA 0.089 4.257 4.170 -0.003 0.000 0.235 537 I C 2.916 179.125 176.117 0.152 0.000 1.058 537 I CA 2.425 63.832 61.300 0.180 0.000 1.320 537 I CB -1.706 36.426 38.000 0.221 0.000 1.047 537 I HN 0.465 nan 8.210 nan 0.000 0.397 538 G N -0.594 108.273 108.800 0.113 0.000 2.498 538 G HA2 -0.028 3.931 3.960 -0.003 0.000 0.219 538 G HA3 -0.028 3.931 3.960 -0.003 0.000 0.219 538 G C 1.586 176.521 174.900 0.060 0.000 1.119 538 G CA 1.454 46.599 45.100 0.075 0.000 0.766 538 G HN 1.250 nan 8.290 nan 0.000 0.552 539 Q N -0.517 119.323 119.800 0.066 0.000 2.561 539 Q HA 0.350 4.688 4.340 -0.003 0.000 0.217 539 Q C 2.361 178.390 176.000 0.048 0.000 0.980 539 Q CA 1.567 57.402 55.803 0.053 0.000 0.927 539 Q CB -1.044 27.726 28.738 0.053 0.000 0.980 539 Q HN 0.983 nan 8.270 nan 0.000 0.525 540 I N -2.117 118.486 120.570 0.055 0.000 3.526 540 I HA 0.659 4.828 4.170 -0.003 0.000 0.294 540 I C 2.072 178.203 176.117 0.023 0.000 1.229 540 I CA 1.081 62.408 61.300 0.045 0.000 1.408 540 I CB -0.115 37.925 38.000 0.066 0.000 1.127 540 I HN 0.611 nan 8.210 nan 0.000 0.439 541 V N 0.455 120.381 119.914 0.019 0.000 3.063 541 V HA 0.611 4.730 4.120 -0.003 0.000 0.379 541 V C 1.727 177.826 176.094 0.009 0.000 1.310 541 V CA 0.860 63.162 62.300 0.002 0.000 1.333 541 V CB -1.193 30.623 31.823 -0.012 0.000 1.331 541 V HN 1.575 nan 8.190 nan 0.000 0.527 542 G N 0.516 109.326 108.800 0.016 0.000 3.163 542 G HA2 -0.134 3.825 3.960 -0.003 0.000 0.227 542 G HA3 -0.134 3.825 3.960 -0.003 0.000 0.227 542 G C 1.108 176.021 174.900 0.022 0.000 1.300 542 G CA 0.998 46.108 45.100 0.017 0.000 0.867 542 G HN 2.140 nan 8.290 nan 0.000 0.533 543 A N 0.036 122.869 122.820 0.021 0.000 2.238 543 A HA 0.672 4.990 4.320 -0.003 0.000 0.276 543 A C 1.527 179.131 177.584 0.033 0.000 1.464 543 A CA 1.582 53.634 52.037 0.025 0.000 0.835 543 A CB -0.484 18.529 19.000 0.023 0.000 1.277 543 A HN 2.061 nan 8.150 nan 0.000 0.534 544 G N -3.475 105.347 108.800 0.037 0.000 3.302 544 G HA2 0.488 4.446 3.960 -0.003 0.000 0.170 544 G HA3 0.488 4.446 3.960 -0.003 0.000 0.170 544 G C 0.903 175.833 174.900 0.050 0.000 1.119 544 G CA 0.748 45.874 45.100 0.043 0.000 0.826 544 G HN 1.102 nan 8.290 nan 0.000 0.646 545 K N -0.154 120.276 120.400 0.050 0.000 2.555 545 K HA 0.386 4.704 4.320 -0.003 0.000 0.193 545 K C 1.946 178.576 176.600 0.050 0.000 1.032 545 K CA 1.893 58.214 56.287 0.055 0.000 1.004 545 K CB -1.333 31.196 32.500 0.048 0.000 0.804 545 K HN 0.798 nan 8.250 nan 0.000 0.496 546 E N 0.491 120.716 120.200 0.042 0.000 1.997 546 E HA -0.057 4.292 4.350 -0.003 0.000 0.196 546 E C 2.495 179.117 176.600 0.036 0.000 0.990 546 E CA 1.807 58.228 56.400 0.035 0.000 0.845 546 E CB -1.236 28.480 29.700 0.028 0.000 0.795 546 E HN 0.720 nan 8.360 nan 0.000 0.479 547 R N 0.717 121.235 120.500 0.031 0.000 2.249 547 R HA 0.115 4.453 4.340 -0.003 0.000 0.230 547 R C 2.767 179.090 176.300 0.039 0.000 1.121 547 R CA 1.870 57.985 56.100 0.025 0.000 0.997 547 R CB -1.743 28.565 30.300 0.013 0.000 0.867 547 R HN 0.684 nan 8.270 nan 0.000 0.465 548 G N 0.532 109.367 108.800 0.059 0.000 2.459 548 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.217 548 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.217 548 G C 2.075 177.043 174.900 0.113 0.000 1.183 548 G CA 2.125 47.283 45.100 0.096 0.000 0.776 548 G HN 0.755 nan 8.290 nan 0.000 0.552 549 K N 0.242 120.696 120.400 0.090 0.000 2.103 549 K HA 0.023 4.341 4.320 -0.003 0.000 0.207 549 K C 2.474 179.125 176.600 0.086 0.000 1.048 549 K CA 2.358 58.700 56.287 0.092 0.000 0.930 549 K CB -1.402 31.137 32.500 0.065 0.000 0.716 549 K HN 0.627 nan 8.250 nan 0.000 0.444 550 E N 0.275 120.511 120.200 0.059 0.000 2.072 550 E HA 0.167 4.515 4.350 -0.003 0.000 0.191 550 E C 2.644 179.267 176.600 0.039 0.000 0.985 550 E CA 2.063 58.488 56.400 0.041 0.000 0.801 550 E CB -1.408 28.304 29.700 0.021 0.000 0.750 550 E HN 0.941 nan 8.360 nan 0.000 0.452 551 L N 0.781 122.020 121.223 0.027 0.000 1.994 551 L HA 0.190 4.529 4.340 -0.003 0.000 0.208 551 L C 3.079 179.971 176.870 0.036 0.000 1.071 551 L CA 3.541 58.355 54.840 -0.044 0.000 0.745 551 L CB -2.076 39.913 42.059 -0.115 0.000 0.892 551 L HN 0.715 nan 8.230 nan 0.000 0.431 552 K N 0.234 120.769 120.400 0.225 0.000 2.442 552 K HA 0.065 4.383 4.320 -0.003 0.000 0.198 552 K C 2.371 179.162 176.600 0.317 0.000 1.044 552 K CA 2.162 58.707 56.287 0.430 0.000 0.948 552 K CB -1.364 31.409 32.500 0.456 0.000 0.762 552 K HN 0.944 nan 8.250 nan 0.000 0.472 553 K N 0.156 120.668 120.400 0.188 0.000 2.168 553 K HA 0.214 4.532 4.320 -0.003 0.000 0.201 553 K C 2.667 179.322 176.600 0.093 0.000 1.049 553 K CA 1.356 57.720 56.287 0.129 0.000 0.974 553 K CB -1.028 31.523 32.500 0.085 0.000 0.792 553 K HN 0.603 nan 8.250 nan 0.000 0.463 554 K N 0.367 120.812 120.400 0.075 0.000 2.147 554 K HA 0.057 4.375 4.320 -0.003 0.000 0.205 554 K C 1.986 178.627 176.600 0.070 0.000 1.049 554 K CA 1.512 57.825 56.287 0.042 0.000 0.936 554 K CB -0.932 31.575 32.500 0.013 0.000 0.722 554 K HN 0.482 nan 8.250 nan 0.000 0.446 555 F N 1.516 121.431 119.950 -0.058 0.000 2.039 555 F HA -0.013 4.513 4.527 -0.002 0.000 0.294 555 F C 2.767 178.541 175.800 -0.044 0.000 1.130 555 F CA 1.961 59.926 58.000 -0.059 0.000 1.189 555 F CB -0.659 38.332 39.000 -0.015 0.000 0.983 555 F HN 0.165 nan 8.300 nan 0.000 0.471 556 L N 0.597 121.769 121.223 -0.086 0.000 2.051 556 L HA -0.179 4.159 4.340 -0.003 0.000 0.214 556 L C 2.396 179.161 176.870 -0.175 0.000 1.076 556 L CA 3.285 58.010 54.840 -0.192 0.000 0.758 556 L CB -2.553 39.508 42.059 0.005 0.000 0.890 556 L HN 0.486 nan 8.230 nan 0.000 0.433 557 E N 0.181 120.328 120.200 -0.087 0.000 2.118 557 E HA -0.238 4.110 4.350 -0.003 0.000 0.195 557 E C 1.919 178.458 176.600 -0.102 0.000 0.992 557 E CA 2.131 58.487 56.400 -0.072 0.000 0.804 557 E CB -1.761 27.919 29.700 -0.032 0.000 0.741 557 E HN 1.193 nan 8.360 nan 0.000 0.458 558 N N -0.118 118.501 118.700 -0.135 0.000 2.322 558 N HA 0.198 4.936 4.740 -0.003 0.000 0.194 558 N C 1.008 176.400 175.510 -0.196 0.000 1.126 558 N CA 0.795 53.768 53.050 -0.129 0.000 0.845 558 N CB 0.485 38.924 38.487 -0.080 0.000 0.976 558 N HN 0.279 nan 8.380 nan 0.000 0.475 559 T N 1.060 115.434 114.554 -0.301 0.000 3.583 559 T HA 0.245 4.593 4.350 -0.003 0.000 0.266 559 T C -2.211 172.329 174.700 -0.267 0.000 1.296 559 T CA -0.574 61.327 62.100 -0.332 0.000 1.668 559 T CB 1.655 70.135 68.868 -0.645 0.000 0.832 559 T HN 0.173 nan 8.240 nan 0.000 0.649 560 P HA -0.155 nan 4.420 nan 0.000 0.218 560 P C 1.607 178.800 177.300 -0.178 0.000 1.146 560 P CA 0.901 63.910 63.100 -0.152 0.000 0.813 560 P CB 0.210 31.848 31.700 -0.104 0.000 0.778 561 A N 0.219 122.951 122.820 -0.147 0.000 1.940 561 A HA -0.164 4.154 4.320 -0.003 0.000 0.219 561 A C 2.368 179.817 177.584 -0.225 0.000 1.176 561 A CA 1.436 53.395 52.037 -0.130 0.000 0.631 561 A CB -1.495 17.496 19.000 -0.015 0.000 0.814 561 A HN 0.164 nan 8.150 nan 0.000 0.446 562 I N -0.535 119.907 120.570 -0.213 0.000 2.315 562 I HA -0.241 3.927 4.170 -0.003 0.000 0.248 562 I C 2.911 178.932 176.117 -0.159 0.000 1.117 562 I CA 0.919 62.122 61.300 -0.162 0.000 1.404 562 I CB -0.304 37.607 38.000 -0.149 0.000 1.071 562 I HN 0.372 nan 8.210 nan 0.000 0.419 563 A N 0.792 123.500 122.820 -0.187 0.000 1.898 563 A HA -0.093 4.225 4.320 -0.003 0.000 0.216 563 A C 2.563 179.986 177.584 -0.268 0.000 1.181 563 A CA 1.614 53.553 52.037 -0.163 0.000 0.620 563 A CB -0.715 18.204 19.000 -0.135 0.000 0.819 563 A HN 0.400 nan 8.150 nan 0.000 0.442 564 A N -0.216 122.343 122.820 -0.436 0.000 1.877 564 A HA -0.062 4.256 4.320 -0.003 0.000 0.216 564 A C 2.141 179.187 177.584 -0.897 0.000 1.186 564 A CA 1.800 53.402 52.037 -0.726 0.000 0.620 564 A CB -0.755 17.586 19.000 -1.099 0.000 0.822 564 A HN 0.730 nan 8.150 nan 0.000 0.443 565 L N 0.132 120.815 121.223 -0.901 0.000 1.971 565 L HA -0.210 4.128 4.340 -0.003 0.000 0.215 565 L C 2.505 179.269 176.870 -0.176 0.000 1.072 565 L CA 2.731 57.352 54.840 -0.365 0.000 0.758 565 L CB -0.741 41.279 42.059 -0.064 0.000 0.889 565 L HN 0.506 nan 8.230 nan 0.000 0.433 566 R N -0.382 120.026 120.500 -0.154 0.000 2.096 566 R HA -0.224 4.114 4.340 -0.003 0.000 0.240 566 R C 2.144 178.384 176.300 -0.100 0.000 1.139 566 R CA 2.211 58.254 56.100 -0.096 0.000 0.952 566 R CB -0.383 29.884 30.300 -0.056 0.000 0.854 566 R HN 0.613 nan 8.270 nan 0.000 0.436 567 E N 0.105 120.225 120.200 -0.134 0.000 2.110 567 E HA -0.156 4.192 4.350 -0.003 0.000 0.193 567 E C 2.035 178.589 176.600 -0.078 0.000 0.988 567 E CA 1.676 58.011 56.400 -0.108 0.000 0.804 567 E CB -0.029 29.595 29.700 -0.126 0.000 0.745 567 E HN 0.523 nan 8.360 nan 0.000 0.458 568 S N 0.893 116.550 115.700 -0.072 0.000 2.402 568 S HA -0.113 4.355 4.470 -0.003 0.000 0.229 568 S C 2.072 176.673 174.600 0.001 0.000 1.021 568 S CA 0.614 58.825 58.200 0.019 0.000 0.974 568 S CB -0.408 62.901 63.200 0.183 0.000 0.800 568 S HN 0.161 nan 8.310 nan 0.000 0.484 569 I N 1.407 121.962 120.570 -0.026 0.000 2.202 569 I HA -0.166 4.002 4.170 -0.003 0.000 0.242 569 I C 3.115 179.205 176.117 -0.044 0.000 1.091 569 I CA 1.220 62.494 61.300 -0.044 0.000 1.368 569 I CB -0.423 37.535 38.000 -0.070 0.000 1.058 569 I HN 0.298 nan 8.210 nan 0.000 0.410 570 Q N 0.548 120.316 119.800 -0.053 0.000 2.030 570 Q HA -0.304 4.034 4.340 -0.003 0.000 0.204 570 Q C 2.530 178.494 176.000 -0.060 0.000 0.986 570 Q CA 2.674 58.439 55.803 -0.063 0.000 0.843 570 Q CB -0.762 27.933 28.738 -0.071 0.000 0.904 570 Q HN 0.703 nan 8.270 nan 0.000 0.420 571 Q N 0.327 120.098 119.800 -0.049 0.000 2.112 571 Q HA -0.178 4.160 4.340 -0.003 0.000 0.206 571 Q C 2.087 178.062 176.000 -0.042 0.000 0.987 571 Q CA 2.293 58.071 55.803 -0.042 0.000 0.858 571 Q CB -1.452 27.269 28.738 -0.027 0.000 0.905 571 Q HN 0.558 nan 8.270 nan 0.000 0.420 572 T N 0.544 115.073 114.554 -0.042 0.000 2.821 572 T HA 0.056 4.404 4.350 -0.003 0.000 0.267 572 T C 1.976 176.637 174.700 -0.066 0.000 1.046 572 T CA 1.311 63.375 62.100 -0.060 0.000 1.139 572 T CB -0.117 68.710 68.868 -0.069 0.000 0.871 572 T HN 0.500 nan 8.240 nan 0.000 0.454 573 L N 0.194 121.400 121.223 -0.029 0.000 2.200 573 L HA 0.201 4.539 4.340 -0.003 0.000 0.200 573 L C 0.446 177.347 176.870 0.052 0.000 1.072 573 L CA 0.350 55.224 54.840 0.057 0.000 0.787 573 L CB 0.029 42.186 42.059 0.162 0.000 0.957 573 L HN 0.021 nan 8.230 nan 0.000 0.459 574 V N 1.791 121.661 119.914 -0.073 0.000 2.350 574 V HA 0.143 4.261 4.120 -0.003 0.000 0.276 574 V C 0.223 176.257 176.094 -0.101 0.000 1.028 574 V CA -0.764 61.440 62.300 -0.160 0.000 0.860 574 V CB 1.074 32.737 31.823 -0.266 0.000 0.990 574 V HN 0.294 nan 8.190 nan 0.000 0.453 588 W N 0.393 121.686 121.300 -0.012 0.000 2.578 588 W HA 0.586 5.245 4.660 -0.003 0.000 0.346 588 W C 1.278 177.775 176.519 -0.037 0.000 1.075 588 W CA 0.135 57.463 57.345 -0.029 0.000 1.233 588 W CB 2.086 31.535 29.460 -0.019 0.000 1.358 588 W HN 0.258 nan 8.180 nan 0.000 0.574 589 K N 0.893 121.408 120.400 0.193 0.000 2.370 589 K HA 0.346 4.664 4.320 -0.003 0.000 0.194 589 K C 0.494 177.108 176.600 0.023 0.000 1.070 589 K CA 0.263 56.592 56.287 0.071 0.000 0.998 589 K CB 0.653 33.158 32.500 0.008 0.000 0.911 589 K HN 0.491 nan 8.250 nan 0.000 0.533 590 R N -0.517 120.002 120.500 0.032 0.000 2.868 590 R HA 0.253 4.591 4.340 -0.003 0.000 0.262 590 R C -0.939 175.269 176.300 -0.153 0.000 1.163 590 R CA -0.439 55.547 56.100 -0.188 0.000 1.105 590 R CB 1.299 31.291 30.300 -0.515 0.000 1.270 590 R HN 0.214 nan 8.270 nan 0.000 0.437 591 R N 4.000 124.370 120.500 -0.216 0.000 2.391 591 R HA 0.156 4.494 4.340 -0.003 0.000 0.249 591 R C -0.560 175.634 176.300 -0.176 0.000 0.957 591 R CA 0.130 55.958 56.100 -0.454 0.000 1.093 591 R CB 0.408 30.311 30.300 -0.662 0.000 1.156 591 R HN 0.451 nan 8.270 nan 0.000 0.526 592 W N -0.632 120.592 121.300 -0.126 0.000 3.029 592 W HA 0.499 5.158 4.660 -0.003 0.000 0.339 592 W C -1.498 174.991 176.519 -0.051 0.000 1.198 592 W CA -1.230 56.062 57.345 -0.088 0.000 1.148 592 W CB 0.502 29.929 29.460 -0.054 0.000 1.451 592 W HN -0.328 nan 8.180 nan 0.000 0.564 593 I N 2.256 123.015 120.570 0.316 0.000 2.608 593 I HA 0.310 4.478 4.170 -0.003 0.000 0.295 593 I C -0.350 175.986 176.117 0.365 0.000 1.049 593 I CA -1.547 59.862 61.300 0.181 0.000 1.063 593 I CB 2.311 40.337 38.000 0.044 0.000 1.248 593 I HN 0.579 nan 8.210 nan 0.000 0.424 594 K N 4.372 124.965 120.400 0.320 0.000 2.339 594 K HA 0.460 4.779 4.320 -0.003 0.000 0.286 594 K C 0.226 176.925 176.600 0.165 0.000 1.050 594 K CA -0.181 56.292 56.287 0.310 0.000 0.956 594 K CB 0.674 33.353 32.500 0.299 0.000 0.990 594 K HN 0.824 nan 8.250 nan 0.000 0.475 595 G N 2.933 111.807 108.800 0.124 0.000 2.580 595 G HA2 0.128 4.086 3.960 -0.003 0.000 0.278 595 G HA3 0.128 4.086 3.960 -0.003 0.000 0.278 595 G C 0.887 175.761 174.900 -0.043 0.000 1.212 595 G CA -0.705 44.430 45.100 0.058 0.000 0.939 595 G HN 0.722 nan 8.290 nan 0.000 0.513 596 L N -0.189 120.916 121.223 -0.197 0.000 2.127 596 L HA -0.083 4.255 4.340 -0.003 0.000 0.211 596 L C 1.927 178.380 176.870 -0.694 0.000 1.089 596 L CA 1.638 56.116 54.840 -0.604 0.000 0.757 596 L CB -0.228 41.142 42.059 -1.147 0.000 0.899 596 L HN 0.677 nan 8.230 nan 0.000 0.434 597 D N -1.297 118.906 120.400 -0.328 0.000 2.358 597 D HA 0.139 4.777 4.640 -0.003 0.000 0.224 597 D C 1.324 177.653 176.300 0.050 0.000 1.123 597 D CA 0.530 54.549 54.000 0.032 0.000 0.833 597 D CB 0.382 41.359 40.800 0.296 0.000 0.946 597 D HN 0.241 nan 8.370 nan 0.000 0.505 598 G N 1.135 109.931 108.800 -0.006 0.000 2.225 598 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.254 598 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.254 598 G C 0.515 175.444 174.900 0.047 0.000 0.988 598 G CA 0.117 45.215 45.100 -0.003 0.000 0.625 598 G HN 0.709 nan 8.290 nan 0.000 0.527 599 R N 0.901 121.448 120.500 0.079 0.000 2.827 599 R HA 0.435 4.773 4.340 -0.003 0.000 0.269 599 R C -0.268 176.048 176.300 0.026 0.000 1.048 599 R CA 0.047 56.216 56.100 0.115 0.000 1.173 599 R CB 0.508 30.950 30.300 0.237 0.000 1.070 599 R HN 0.249 nan 8.270 nan 0.000 0.498 600 K N 1.126 121.421 120.400 -0.175 0.000 2.234 600 K HA 0.251 4.570 4.320 -0.003 0.000 0.282 600 K C -0.895 175.700 176.600 -0.008 0.000 1.039 600 K CA -0.579 55.490 56.287 -0.364 0.000 0.928 600 K CB 1.782 33.698 32.500 -0.973 0.000 1.039 600 K HN 0.308 nan 8.250 nan 0.000 0.470 601 V N 3.872 123.876 119.914 0.151 0.000 2.304 601 V HA 0.038 4.156 4.120 -0.003 0.000 0.278 601 V C -0.251 175.961 176.094 0.196 0.000 1.018 601 V CA -0.882 61.510 62.300 0.153 0.000 0.814 601 V CB 0.338 32.236 31.823 0.125 0.000 1.021 601 V HN 0.741 nan 8.190 nan 0.000 0.440 602 H N 4.168 123.286 119.070 0.081 0.000 3.064 602 H HA 0.186 4.740 4.556 -0.003 0.000 0.329 602 H C -0.491 174.847 175.328 0.017 0.000 1.020 602 H CA 0.572 56.652 56.048 0.053 0.000 1.402 602 H CB 0.811 30.578 29.762 0.009 0.000 1.379 602 H HN 0.377 nan 8.280 nan 0.000 0.594 603 V N 8.077 127.618 119.914 -0.621 0.000 2.347 603 V HA 0.193 4.311 4.120 -0.003 0.000 0.280 603 V C 1.233 176.921 176.094 -0.678 0.000 1.021 603 V CA -0.473 61.557 62.300 -0.450 0.000 0.847 603 V CB 1.260 32.963 31.823 -0.200 0.000 0.990 603 V HN 0.897 nan 8.190 nan 0.000 0.444 604 R N 2.394 122.694 120.500 -0.333 0.000 2.073 604 R HA 0.029 4.367 4.340 -0.003 0.000 0.229 604 R C 0.670 177.023 176.300 0.087 0.000 1.120 604 R CA 1.258 57.285 56.100 -0.123 0.000 0.967 604 R CB 0.132 30.447 30.300 0.026 0.000 0.862 604 R HN 0.768 nan 8.270 nan 0.000 0.436 605 S N -1.665 114.137 115.700 0.171 0.000 2.541 605 S HA 0.330 4.799 4.470 -0.003 0.000 0.271 605 S C -2.564 172.210 174.600 0.291 0.000 1.133 605 S CA -1.501 56.900 58.200 0.335 0.000 0.876 605 S CB 2.549 65.944 63.200 0.325 0.000 1.105 605 S HN -0.282 nan 8.310 nan 0.000 0.470 606 P HA -0.173 nan 4.420 nan 0.000 0.216 606 P C 1.444 178.775 177.300 0.051 0.000 1.150 606 P CA 1.495 64.624 63.100 0.049 0.000 0.837 606 P CB -0.230 31.375 31.700 -0.159 0.000 0.786 607 H N -0.874 118.182 119.070 -0.024 0.000 2.502 607 H HA 0.207 4.761 4.556 -0.003 0.000 0.283 607 H C 1.220 176.519 175.328 -0.049 0.000 1.015 607 H CA 1.362 57.385 56.048 -0.041 0.000 1.298 607 H CB -0.503 29.238 29.762 -0.035 0.000 1.411 607 H HN 0.012 nan 8.280 nan 0.000 0.556 608 A N 0.760 123.219 122.820 -0.601 0.000 2.345 608 A HA 0.543 4.861 4.320 -0.003 0.000 0.225 608 A C 2.425 179.865 177.584 -0.240 0.000 1.243 608 A CA 0.490 52.205 52.037 -0.536 0.000 0.875 608 A CB -0.450 18.282 19.000 -0.446 0.000 0.929 608 A HN 0.552 nan 8.150 nan 0.000 0.502 609 A N 0.250 122.980 122.820 -0.150 0.000 1.883 609 A HA -0.111 4.207 4.320 -0.003 0.000 0.217 609 A C 2.022 179.526 177.584 -0.133 0.000 1.186 609 A CA 1.822 53.802 52.037 -0.094 0.000 0.624 609 A CB -0.565 18.409 19.000 -0.043 0.000 0.822 609 A HN 0.815 nan 8.150 nan 0.000 0.444 610 L N 0.885 122.014 121.223 -0.155 0.000 2.046 610 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 610 L C 2.076 178.841 176.870 -0.175 0.000 1.077 610 L CA 2.582 57.322 54.840 -0.168 0.000 0.747 610 L CB -0.883 41.084 42.059 -0.152 0.000 0.896 610 L HN 0.575 nan 8.230 nan 0.000 0.432 611 N N -1.141 117.443 118.700 -0.194 0.000 2.120 611 N HA -0.196 4.543 4.740 -0.003 0.000 0.188 611 N C 1.568 177.003 175.510 -0.125 0.000 1.024 611 N CA 1.980 54.924 53.050 -0.177 0.000 0.852 611 N CB -0.070 38.295 38.487 -0.203 0.000 1.003 611 N HN 0.453 nan 8.380 nan 0.000 0.424 612 T N 1.733 116.219 114.554 -0.115 0.000 2.746 612 T HA -0.130 4.218 4.350 -0.003 0.000 0.267 612 T C 1.915 176.578 174.700 -0.060 0.000 1.039 612 T CA 0.937 62.996 62.100 -0.069 0.000 1.142 612 T CB -0.262 68.568 68.868 -0.062 0.000 0.866 612 T HN 0.174 nan 8.240 nan 0.000 0.444 613 L N 0.859 122.013 121.223 -0.116 0.000 2.017 613 L HA 0.042 4.381 4.340 -0.003 0.000 0.208 613 L C 2.131 178.939 176.870 -0.103 0.000 1.073 613 L CA 1.626 56.360 54.840 -0.177 0.000 0.745 613 L CB -0.563 41.272 42.059 -0.373 0.000 0.894 613 L HN 0.245 nan 8.230 nan 0.000 0.432 614 L N -1.001 120.177 121.223 -0.075 0.000 2.056 614 L HA -0.192 4.146 4.340 -0.003 0.000 0.207 614 L C 2.649 179.566 176.870 0.078 0.000 1.078 614 L CA 1.603 56.482 54.840 0.065 0.000 0.749 614 L CB -0.747 41.327 42.059 0.025 0.000 0.901 614 L HN 0.457 nan 8.230 nan 0.000 0.433 615 Q N -0.351 119.453 119.800 0.007 0.000 2.119 615 Q HA -0.210 4.128 4.340 -0.003 0.000 0.201 615 Q C 2.404 178.455 176.000 0.086 0.000 0.972 615 Q CA 1.775 57.591 55.803 0.021 0.000 0.847 615 Q CB 0.063 28.797 28.738 -0.008 0.000 0.903 615 Q HN 0.351 nan 8.270 nan 0.000 0.433 616 S N -0.596 115.155 115.700 0.086 0.000 2.383 616 S HA -0.091 4.377 4.470 -0.003 0.000 0.227 616 S C 1.867 176.560 174.600 0.154 0.000 1.026 616 S CA 1.016 59.285 58.200 0.115 0.000 0.981 616 S CB -0.227 63.026 63.200 0.088 0.000 0.818 616 S HN 0.532 nan 8.310 nan 0.000 0.472 617 A N 0.932 123.874 122.820 0.203 0.000 1.873 617 A HA 0.155 4.473 4.320 -0.003 0.000 0.215 617 A C 2.355 180.061 177.584 0.203 0.000 1.186 617 A CA 1.742 53.931 52.037 0.253 0.000 0.616 617 A CB -1.676 17.634 19.000 0.518 0.000 0.823 617 A HN 0.610 nan 8.150 nan 0.000 0.442 618 G N -0.431 108.492 108.800 0.206 0.000 2.446 618 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.217 618 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.217 618 G C 1.771 176.816 174.900 0.242 0.000 1.168 618 G CA 1.628 46.840 45.100 0.187 0.000 0.771 618 G HN 0.802 nan 8.290 nan 0.000 0.551 619 A N 0.711 123.678 122.820 0.245 0.000 1.865 619 A HA 0.040 4.359 4.320 -0.003 0.000 0.217 619 A C 2.447 180.254 177.584 0.372 0.000 1.191 619 A CA 1.460 53.688 52.037 0.318 0.000 0.623 619 A CB -0.478 18.674 19.000 0.254 0.000 0.826 619 A HN 0.348 nan 8.150 nan 0.000 0.444 620 L N -0.883 120.519 121.223 0.297 0.000 2.141 620 L HA -0.127 4.211 4.340 -0.003 0.000 0.209 620 L C 2.493 179.657 176.870 0.490 0.000 1.094 620 L CA 0.990 56.036 54.840 0.344 0.000 0.763 620 L CB -0.581 41.588 42.059 0.183 0.000 0.908 620 L HN 0.372 nan 8.230 nan 0.000 0.437 621 I N -0.591 120.223 120.570 0.405 0.000 2.202 621 I HA -0.316 3.852 4.170 -0.003 0.000 0.242 621 I C 2.607 178.934 176.117 0.349 0.000 1.091 621 I CA 1.142 62.666 61.300 0.373 0.000 1.368 621 I CB -0.200 37.849 38.000 0.081 0.000 1.058 621 I HN 0.355 nan 8.210 nan 0.000 0.410 622 C N 0.366 119.906 119.300 0.401 0.000 2.435 622 C HA -0.149 4.309 4.460 -0.003 0.000 0.279 622 C C 2.781 178.029 174.990 0.431 0.000 1.321 622 C CA 0.801 60.166 59.018 0.578 0.000 1.752 622 C CB -0.883 27.290 27.740 0.721 0.000 1.959 622 C HN 0.427 nan 8.230 nan 0.000 0.500 623 K N 0.519 121.134 120.400 0.358 0.000 2.001 623 K HA -0.071 4.248 4.320 -0.003 0.000 0.208 623 K C 2.064 178.679 176.600 0.025 0.000 1.048 623 K CA 1.091 57.426 56.287 0.079 0.000 0.932 623 K CB -0.312 32.342 32.500 0.255 0.000 0.715 623 K HN 0.400 nan 8.250 nan 0.000 0.437 624 L N 0.305 121.627 121.223 0.164 0.000 2.083 624 L HA -0.183 4.155 4.340 -0.003 0.000 0.209 624 L C 2.220 179.130 176.870 0.067 0.000 1.083 624 L CA 1.298 56.178 54.840 0.067 0.000 0.752 624 L CB -0.375 41.671 42.059 -0.021 0.000 0.899 624 L HN 0.489 nan 8.230 nan 0.000 0.433 625 W N 1.754 123.023 121.300 -0.052 0.000 2.333 625 W HA -0.255 4.404 4.660 -0.002 0.000 0.316 625 W C 2.361 178.812 176.519 -0.112 0.000 1.215 625 W CA 2.350 59.659 57.345 -0.060 0.000 1.278 625 W CB -0.544 28.908 29.460 -0.012 0.000 1.154 625 W HN 0.277 nan 8.180 nan 0.000 0.486 626 I N -1.521 118.791 120.570 -0.430 0.000 2.493 626 I HA -0.170 3.998 4.170 -0.003 0.000 0.254 626 I C 2.159 178.071 176.117 -0.341 0.000 1.160 626 I CA 1.587 62.510 61.300 -0.630 0.000 1.445 626 I CB -0.829 36.752 38.000 -0.699 0.000 1.086 626 I HN 0.041 nan 8.210 nan 0.000 0.433 627 I N 1.441 121.844 120.570 -0.279 0.000 2.202 627 I HA -0.225 3.943 4.170 -0.003 0.000 0.242 627 I C 2.601 178.557 176.117 -0.269 0.000 1.091 627 I CA 1.390 62.547 61.300 -0.239 0.000 1.368 627 I CB -0.289 37.601 38.000 -0.184 0.000 1.058 627 I HN 0.167 nan 8.210 nan 0.000 0.410 628 K N 0.733 120.966 120.400 -0.278 0.000 2.211 628 K HA -0.112 4.206 4.320 -0.003 0.000 0.203 628 K C 1.924 178.331 176.600 -0.322 0.000 1.050 628 K CA 1.582 57.644 56.287 -0.376 0.000 0.945 628 K CB -0.382 31.866 32.500 -0.420 0.000 0.732 628 K HN 0.193 nan 8.250 nan 0.000 0.451 629 T N 0.655 115.034 114.554 -0.292 0.000 2.701 629 T HA -0.117 4.231 4.350 -0.003 0.000 0.263 629 T C 1.528 176.063 174.700 -0.275 0.000 1.040 629 T CA 1.309 63.236 62.100 -0.289 0.000 1.147 629 T CB -0.237 68.379 68.868 -0.421 0.000 0.865 629 T HN 0.340 nan 8.240 nan 0.000 0.426 630 E N 1.030 121.090 120.200 -0.232 0.000 2.077 630 E HA -0.205 4.144 4.350 -0.003 0.000 0.193 630 E C 2.236 178.714 176.600 -0.205 0.000 0.989 630 E CA 1.233 57.488 56.400 -0.242 0.000 0.800 630 E CB -0.103 29.379 29.700 -0.363 0.000 0.746 630 E HN 0.615 nan 8.360 nan 0.000 0.452 631 E N -0.101 119.960 120.200 -0.232 0.000 2.077 631 E HA -0.194 4.155 4.350 -0.003 0.000 0.193 631 E C 2.228 178.695 176.600 -0.221 0.000 0.989 631 E CA 1.222 57.488 56.400 -0.223 0.000 0.800 631 E CB -0.040 29.491 29.700 -0.283 0.000 0.746 631 E HN 0.281 nan 8.360 nan 0.000 0.452 632 M N 0.218 119.664 119.600 -0.258 0.000 2.175 632 M HA -0.130 4.348 4.480 -0.003 0.000 0.264 632 M C 2.260 178.439 176.300 -0.202 0.000 1.063 632 M CA 1.032 56.193 55.300 -0.231 0.000 1.119 632 M CB -0.056 32.404 32.600 -0.235 0.000 1.377 632 M HN 0.208 nan 8.290 nan 0.000 0.415 633 L N -0.876 120.197 121.223 -0.249 0.000 2.017 633 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 633 L C 2.372 179.170 176.870 -0.120 0.000 1.073 633 L CA 0.895 55.565 54.840 -0.285 0.000 0.745 633 L CB -0.675 40.999 42.059 -0.642 0.000 0.894 633 L HN 0.108 nan 8.230 nan 0.000 0.432 634 V N 0.613 120.495 119.914 -0.054 0.000 2.515 634 V HA -0.242 3.877 4.120 -0.003 0.000 0.250 634 V C 2.495 178.561 176.094 -0.048 0.000 1.058 634 V CA 1.954 64.256 62.300 0.002 0.000 1.064 634 V CB -0.608 31.215 31.823 0.001 0.000 0.675 634 V HN 0.639 nan 8.190 nan 0.000 0.461 635 E N 0.399 120.546 120.200 -0.088 0.000 2.274 635 E HA -0.195 4.153 4.350 -0.003 0.000 0.194 635 E C 1.782 178.337 176.600 -0.074 0.000 0.996 635 E CA 0.878 57.225 56.400 -0.087 0.000 0.840 635 E CB -0.219 29.413 29.700 -0.112 0.000 0.772 635 E HN 0.512 nan 8.360 nan 0.000 0.491 636 K N 0.067 120.418 120.400 -0.081 0.000 2.505 636 K HA 0.093 4.411 4.320 -0.003 0.000 0.192 636 K C 0.856 177.426 176.600 -0.050 0.000 1.025 636 K CA 0.452 56.696 56.287 -0.071 0.000 1.086 636 K CB 0.413 32.859 32.500 -0.091 0.000 0.840 636 K HN 0.402 nan 8.250 nan 0.000 0.514 637 G N 0.773 109.552 108.800 -0.036 0.000 2.195 637 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.246 637 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.246 637 G C -0.122 174.783 174.900 0.008 0.000 0.984 637 G CA -0.397 44.691 45.100 -0.019 0.000 0.633 637 G HN 0.056 nan 8.290 nan 0.000 0.525 638 L N 0.928 122.172 121.223 0.034 0.000 2.439 638 L HA 0.530 4.868 4.340 -0.003 0.000 0.269 638 L C 0.790 177.770 176.870 0.185 0.000 1.179 638 L CA 0.111 55.023 54.840 0.119 0.000 0.828 638 L CB 1.053 43.201 42.059 0.148 0.000 1.106 638 L HN 0.228 nan 8.230 nan 0.000 0.467 639 K N 1.750 122.222 120.400 0.120 0.000 2.185 639 K HA 0.219 4.537 4.320 -0.003 0.000 0.269 639 K C -0.762 175.673 176.600 -0.275 0.000 0.987 639 K CA -0.596 55.683 56.287 -0.013 0.000 0.865 639 K CB 0.523 33.008 32.500 -0.025 0.000 1.090 639 K HN 0.685 nan 8.250 nan 0.000 0.450 640 H N 2.394 121.113 119.070 -0.585 0.000 2.846 640 H HA 0.364 4.918 4.556 -0.003 0.000 0.278 640 H C -0.258 174.689 175.328 -0.636 0.000 1.117 640 H CA -0.040 55.361 56.048 -1.079 0.000 1.406 640 H CB 0.601 29.861 29.762 -0.836 0.000 1.445 640 H HN 0.895 nan 8.280 nan 0.000 0.469 641 G N 3.251 111.818 108.800 -0.389 0.000 2.350 641 G HA2 -0.135 3.824 3.960 -0.003 0.000 0.305 641 G HA3 -0.135 3.824 3.960 -0.003 0.000 0.305 641 G C -0.395 174.349 174.900 -0.259 0.000 1.479 641 G CA -0.857 44.009 45.100 -0.390 0.000 0.949 641 G HN 0.684 nan 8.290 nan 0.000 0.651 642 W N 0.012 121.213 121.300 -0.165 0.000 2.465 642 W HA 0.075 4.733 4.660 -0.003 0.000 0.268 642 W C 2.031 178.574 176.519 0.040 0.000 1.242 642 W CA 0.943 58.106 57.345 -0.304 0.000 1.248 642 W CB 0.361 29.547 29.460 -0.457 0.000 1.118 642 W HN 0.640 nan 8.180 nan 0.000 0.587 643 D N -1.213 119.322 120.400 0.225 0.000 2.336 643 D HA 0.152 4.790 4.640 -0.003 0.000 0.228 643 D C 1.058 177.460 176.300 0.170 0.000 1.120 643 D CA 0.415 54.534 54.000 0.198 0.000 0.839 643 D CB -0.428 40.438 40.800 0.110 0.000 0.932 643 D HN 0.125 nan 8.370 nan 0.000 0.509 644 G N 0.020 108.947 108.800 0.211 0.000 3.392 644 G HA2 0.167 4.125 3.960 -0.003 0.000 0.185 644 G HA3 0.167 4.125 3.960 -0.003 0.000 0.185 644 G C 0.192 175.190 174.900 0.163 0.000 1.206 644 G CA -0.196 44.980 45.100 0.126 0.000 0.776 644 G HN 0.010 nan 8.290 nan 0.000 0.697 645 D N -0.871 119.576 120.400 0.079 0.000 2.470 645 D HA 0.198 4.837 4.640 -0.003 0.000 0.238 645 D C 0.082 176.404 176.300 0.036 0.000 1.054 645 D CA 0.563 54.570 54.000 0.012 0.000 0.896 645 D CB 1.127 41.974 40.800 0.078 0.000 1.118 645 D HN 0.273 nan 8.370 nan 0.000 0.497 646 F N 0.143 120.105 119.950 0.021 0.000 2.643 646 F HA 0.759 5.284 4.527 -0.003 0.000 0.314 646 F C -1.859 173.971 175.800 0.050 0.000 1.096 646 F CA -1.682 56.346 58.000 0.046 0.000 0.953 646 F CB 1.668 40.605 39.000 -0.104 0.000 1.345 646 F HN -0.167 nan 8.300 nan 0.000 0.468 647 A N 1.593 124.418 122.820 0.008 0.000 2.456 647 A HA 0.602 4.920 4.320 -0.003 0.000 0.288 647 A C -2.249 175.310 177.584 -0.041 0.000 1.042 647 A CA -0.563 51.293 52.037 -0.301 0.000 0.738 647 A CB 0.315 18.515 19.000 -1.332 0.000 1.266 647 A HN 0.690 nan 8.150 nan 0.000 0.407 648 Y N 2.535 122.815 120.300 -0.034 0.000 2.544 648 Y HA 0.220 4.768 4.550 -0.003 0.000 0.330 648 Y C 1.466 177.237 175.900 -0.214 0.000 1.136 648 Y CA 0.173 58.215 58.100 -0.096 0.000 1.417 648 Y CB 0.783 39.248 38.460 0.009 0.000 1.229 648 Y HN 0.730 nan 8.280 nan 0.000 0.532 649 M N 1.997 121.427 119.600 -0.283 0.000 2.638 649 M HA 0.409 4.887 4.480 -0.003 0.000 0.256 649 M C 0.275 176.326 176.300 -0.414 0.000 1.282 649 M CA 0.389 55.391 55.300 -0.496 0.000 1.155 649 M CB 0.688 32.607 32.600 -1.135 0.000 1.345 649 M HN 0.539 nan 8.290 nan 0.000 0.523 650 A N -0.180 122.423 122.820 -0.362 0.000 2.589 650 A HA 0.551 4.869 4.320 -0.003 0.000 0.296 650 A C -2.605 175.006 177.584 0.045 0.000 1.062 650 A CA -0.403 51.574 52.037 -0.100 0.000 0.686 650 A CB 0.967 19.890 19.000 -0.129 0.000 1.282 650 A HN 0.383 nan 8.150 nan 0.000 0.404 651 W N 2.671 123.966 121.300 -0.008 0.000 2.543 651 W HA 0.588 5.246 4.660 -0.003 0.000 0.318 651 W C -1.829 174.730 176.519 0.066 0.000 1.002 651 W CA -0.956 56.406 57.345 0.028 0.000 1.302 651 W CB 1.503 31.009 29.460 0.077 0.000 1.299 651 W HN 0.461 nan 8.180 nan 0.000 0.424 652 V N 9.414 129.271 119.914 -0.095 0.000 2.205 652 V HA 0.224 4.342 4.120 -0.003 0.000 0.263 652 V C 0.736 176.625 176.094 -0.342 0.000 1.138 652 V CA -0.015 62.048 62.300 -0.396 0.000 1.059 652 V CB -0.279 31.517 31.823 -0.046 0.000 1.232 652 V HN 0.806 nan 8.190 nan 0.000 0.469 653 H N 2.381 121.185 119.070 -0.442 0.000 4.702 653 H HA -0.210 4.344 4.556 -0.003 0.000 0.069 653 H C 1.177 176.651 175.328 0.244 0.000 0.593 653 H CA 2.172 58.118 56.048 -0.171 0.000 1.050 653 H CB -0.927 28.813 29.762 -0.036 0.000 0.788 653 H HN 0.828 nan 8.280 nan 0.000 0.820 654 D N 1.748 122.399 120.400 0.418 0.000 2.571 654 D HA 0.258 4.896 4.640 -0.003 0.000 0.239 654 D C 0.313 176.911 176.300 0.498 0.000 1.267 654 D CA 0.259 54.532 54.000 0.456 0.000 0.823 654 D CB 0.892 41.862 40.800 0.284 0.000 1.056 654 D HN 0.633 nan 8.370 nan 0.000 0.494 655 E N 0.911 121.429 120.200 0.530 0.000 2.366 655 E HA 0.495 4.843 4.350 -0.003 0.000 0.278 655 E C -1.231 175.608 176.600 0.397 0.000 0.923 655 E CA -0.940 55.738 56.400 0.463 0.000 0.761 655 E CB 2.395 32.301 29.700 0.345 0.000 1.231 655 E HN 0.203 nan 8.360 nan 0.000 0.443 656 I N -0.221 120.468 120.570 0.198 0.000 2.647 656 I HA 0.508 4.676 4.170 -0.003 0.000 0.295 656 I C -1.081 174.926 176.117 -0.183 0.000 1.078 656 I CA -0.987 60.274 61.300 -0.066 0.000 1.048 656 I CB 2.217 39.968 38.000 -0.415 0.000 1.239 656 I HN 0.255 nan 8.210 nan 0.000 0.421 657 Q N 4.736 124.334 119.800 -0.336 0.000 2.341 657 Q HA 0.573 4.911 4.340 -0.003 0.000 0.268 657 Q C -1.071 174.644 176.000 -0.474 0.000 1.013 657 Q CA -0.654 54.889 55.803 -0.433 0.000 0.798 657 Q CB 2.888 31.189 28.738 -0.728 0.000 1.253 657 Q HN 0.637 nan 8.270 nan 0.000 0.457 658 V N 1.176 120.882 119.914 -0.347 0.000 2.495 658 V HA 0.640 4.758 4.120 -0.003 0.000 0.298 658 V C 0.476 176.520 176.094 -0.084 0.000 1.031 658 V CA -0.914 61.226 62.300 -0.268 0.000 0.871 658 V CB 1.976 33.620 31.823 -0.299 0.000 0.988 658 V HN 0.810 nan 8.190 nan 0.000 0.432 659 G N 2.618 111.428 108.800 0.016 0.000 2.415 659 G HA2 0.468 4.426 3.960 -0.003 0.000 0.269 659 G HA3 0.468 4.426 3.960 -0.003 0.000 0.269 659 G C -0.492 174.661 174.900 0.420 0.000 1.209 659 G CA -0.131 45.145 45.100 0.293 0.000 0.835 659 G HN 0.796 nan 8.290 nan 0.000 0.534 660 C N 1.850 121.353 119.300 0.339 0.000 2.626 660 C HA 0.466 4.924 4.460 -0.003 0.000 0.310 660 C C 1.634 176.218 174.990 -0.676 0.000 1.191 660 C CA -0.761 58.209 59.018 -0.079 0.000 1.517 660 C CB 1.874 29.567 27.740 -0.080 0.000 2.102 660 C HN 1.053 nan 8.230 nan 0.000 0.479 661 R N 0.989 120.658 120.500 -1.386 0.000 2.120 661 R HA -0.041 4.297 4.340 -0.003 0.000 0.234 661 R C 0.831 176.707 176.300 -0.706 0.000 1.123 661 R CA 1.825 56.911 56.100 -1.690 0.000 0.975 661 R CB 0.139 29.785 30.300 -1.090 0.000 0.866 661 R HN 0.941 nan 8.270 nan 0.000 0.446 662 T N -4.590 109.716 114.554 -0.413 0.000 2.841 662 T HA 0.161 4.510 4.350 -0.003 0.000 0.296 662 T C 0.489 175.105 174.700 -0.140 0.000 1.166 662 T CA -0.923 61.047 62.100 -0.216 0.000 1.007 662 T CB 1.759 70.531 68.868 -0.161 0.000 1.253 662 T HN 0.115 nan 8.240 nan 0.000 0.511 663 E N 0.193 120.340 120.200 -0.087 0.000 2.077 663 E HA -0.195 4.154 4.350 -0.003 0.000 0.193 663 E C 1.775 178.338 176.600 -0.061 0.000 0.989 663 E CA 1.520 57.886 56.400 -0.056 0.000 0.800 663 E CB -0.011 29.668 29.700 -0.035 0.000 0.746 663 E HN 0.813 nan 8.360 nan 0.000 0.452 664 E N 0.332 120.492 120.200 -0.066 0.000 2.077 664 E HA -0.206 4.143 4.350 -0.003 0.000 0.193 664 E C 2.124 178.677 176.600 -0.078 0.000 0.989 664 E CA 1.176 57.538 56.400 -0.063 0.000 0.800 664 E CB -0.096 29.569 29.700 -0.059 0.000 0.746 664 E HN 0.351 nan 8.360 nan 0.000 0.452 665 I N 0.900 121.410 120.570 -0.099 0.000 2.226 665 I HA -0.248 3.921 4.170 -0.003 0.000 0.245 665 I C 2.569 178.619 176.117 -0.113 0.000 1.100 665 I CA 0.951 62.184 61.300 -0.113 0.000 1.374 665 I CB -0.300 37.617 38.000 -0.138 0.000 1.057 665 I HN 0.191 nan 8.210 nan 0.000 0.413 666 A N 0.063 122.826 122.820 -0.097 0.000 1.933 666 A HA -0.231 4.087 4.320 -0.003 0.000 0.218 666 A C 2.263 179.803 177.584 -0.074 0.000 1.175 666 A CA 1.345 53.335 52.037 -0.080 0.000 0.628 666 A CB -0.424 18.546 19.000 -0.050 0.000 0.814 666 A HN 0.392 nan 8.150 nan 0.000 0.444 667 Q N -0.295 119.468 119.800 -0.063 0.000 2.084 667 Q HA -0.114 4.224 4.340 -0.003 0.000 0.202 667 Q C 2.342 178.302 176.000 -0.066 0.000 0.978 667 Q CA 1.671 57.443 55.803 -0.051 0.000 0.844 667 Q CB -0.771 27.942 28.738 -0.042 0.000 0.898 667 Q HN 0.505 nan 8.270 nan 0.000 0.426 668 V N 0.459 120.322 119.914 -0.086 0.000 2.407 668 V HA -0.191 3.927 4.120 -0.003 0.000 0.248 668 V C 2.502 178.512 176.094 -0.140 0.000 1.055 668 V CA 1.230 63.467 62.300 -0.105 0.000 1.049 668 V CB -0.593 31.161 31.823 -0.115 0.000 0.662 668 V HN 0.088 nan 8.190 nan 0.000 0.455 669 V N -0.113 119.697 119.914 -0.173 0.000 2.343 669 V HA -0.254 3.865 4.120 -0.003 0.000 0.247 669 V C 2.179 178.184 176.094 -0.149 0.000 1.051 669 V CA 2.156 64.318 62.300 -0.229 0.000 1.036 669 V CB -0.447 31.222 31.823 -0.258 0.000 0.654 669 V HN 0.444 nan 8.190 nan 0.000 0.451 670 I N -0.052 120.463 120.570 -0.091 0.000 2.179 670 I HA -0.240 3.929 4.170 -0.003 0.000 0.242 670 I C 2.520 178.631 176.117 -0.009 0.000 1.088 670 I CA 1.717 62.997 61.300 -0.032 0.000 1.357 670 I CB -0.406 37.584 38.000 -0.016 0.000 1.051 670 I HN 0.407 nan 8.210 nan 0.000 0.409 671 E N 0.161 120.344 120.200 -0.029 0.000 2.107 671 E HA -0.140 4.209 4.350 -0.003 0.000 0.191 671 E C 2.075 178.665 176.600 -0.017 0.000 0.982 671 E CA 1.601 57.991 56.400 -0.016 0.000 0.809 671 E CB -0.167 29.516 29.700 -0.027 0.000 0.756 671 E HN 0.452 nan 8.360 nan 0.000 0.459 672 T N 1.063 115.584 114.554 -0.055 0.000 2.821 672 T HA -0.083 4.266 4.350 -0.003 0.000 0.267 672 T C 2.061 176.749 174.700 -0.020 0.000 1.046 672 T CA 1.047 63.104 62.100 -0.072 0.000 1.139 672 T CB -0.147 68.628 68.868 -0.154 0.000 0.871 672 T HN 0.239 nan 8.240 nan 0.000 0.454 673 A N 1.485 124.311 122.820 0.010 0.000 1.902 673 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 673 A C 2.297 180.089 177.584 0.345 0.000 1.181 673 A CA 1.899 54.046 52.037 0.183 0.000 0.623 673 A CB -0.714 18.394 19.000 0.180 0.000 0.818 673 A HN 0.425 nan 8.150 nan 0.000 0.443 674 Q N 0.341 120.244 119.800 0.172 0.000 2.050 674 Q HA -0.189 4.149 4.340 -0.003 0.000 0.202 674 Q C 1.767 177.824 176.000 0.095 0.000 0.980 674 Q CA 2.391 58.259 55.803 0.107 0.000 0.840 674 Q CB -0.460 28.311 28.738 0.055 0.000 0.898 674 Q HN 0.749 nan 8.270 nan 0.000 0.424 675 E N -0.315 119.932 120.200 0.079 0.000 2.077 675 E HA -0.176 4.173 4.350 -0.003 0.000 0.193 675 E C 1.904 178.581 176.600 0.128 0.000 0.989 675 E CA 1.022 57.467 56.400 0.074 0.000 0.800 675 E CB -0.276 29.442 29.700 0.030 0.000 0.746 675 E HN 0.512 nan 8.360 nan 0.000 0.452 676 A N 0.966 123.875 122.820 0.148 0.000 1.933 676 A HA -0.201 4.118 4.320 -0.003 0.000 0.218 676 A C 2.107 179.888 177.584 0.329 0.000 1.175 676 A CA 1.469 53.629 52.037 0.206 0.000 0.628 676 A CB -0.380 18.713 19.000 0.155 0.000 0.814 676 A HN 0.185 nan 8.150 nan 0.000 0.444 677 M N -0.312 119.439 119.600 0.252 0.000 2.117 677 M HA -0.097 4.382 4.480 -0.003 0.000 0.262 677 M C 1.970 178.277 176.300 0.011 0.000 1.065 677 M CA 1.443 56.725 55.300 -0.030 0.000 1.114 677 M CB -0.416 31.985 32.600 -0.331 0.000 1.361 677 M HN 0.277 nan 8.290 nan 0.000 0.408 678 R N -1.231 119.302 120.500 0.055 0.000 2.081 678 R HA -0.196 4.143 4.340 -0.003 0.000 0.235 678 R C 2.095 178.437 176.300 0.072 0.000 1.131 678 R CA 1.844 57.971 56.100 0.046 0.000 0.960 678 R CB -1.817 28.516 30.300 0.056 0.000 0.856 678 R HN 0.674 nan 8.270 nan 0.000 0.436 679 W N 1.340 122.619 121.300 -0.035 0.000 2.338 679 W HA -0.214 4.445 4.660 -0.002 0.000 0.304 679 W C 1.997 178.469 176.519 -0.078 0.000 1.212 679 W CA 1.477 58.793 57.345 -0.048 0.000 1.264 679 W CB -0.221 29.201 29.460 -0.063 0.000 1.142 679 W HN -0.185 nan 8.180 nan 0.000 0.512 680 V N 0.968 120.964 119.914 0.137 0.000 2.343 680 V HA -0.230 3.889 4.120 -0.003 0.000 0.247 680 V C 2.456 178.420 176.094 -0.218 0.000 1.051 680 V CA 2.120 64.350 62.300 -0.116 0.000 1.036 680 V CB -1.630 30.194 31.823 0.001 0.000 0.654 680 V HN 0.425 nan 8.190 nan 0.000 0.451 681 G N -0.372 108.348 108.800 -0.133 0.000 2.418 681 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.217 681 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.217 681 G C 1.312 176.185 174.900 -0.045 0.000 1.158 681 G CA 1.231 46.281 45.100 -0.085 0.000 0.771 681 G HN 0.610 nan 8.290 nan 0.000 0.545 682 D N -0.610 119.710 120.400 -0.133 0.000 2.144 682 D HA -0.151 4.488 4.640 -0.003 0.000 0.200 682 D C 2.071 178.219 176.300 -0.252 0.000 0.978 682 D CA 1.110 55.014 54.000 -0.160 0.000 0.833 682 D CB -0.277 40.407 40.800 -0.193 0.000 0.961 682 D HN 0.437 nan 8.370 nan 0.000 0.470 683 H N -1.331 117.378 119.070 -0.601 0.000 2.387 683 H HA -0.109 4.445 4.556 -0.003 0.000 0.299 683 H C 0.638 175.760 175.328 -0.343 0.000 1.099 683 H CA 1.643 57.246 56.048 -0.741 0.000 1.315 683 H CB -0.046 28.891 29.762 -1.376 0.000 1.380 683 H HN 0.259 nan 8.280 nan 0.000 0.513 684 W N 1.306 122.486 121.300 -0.201 0.000 3.067 684 W HA 0.297 4.955 4.660 -0.003 0.000 0.417 684 W C -0.108 176.402 176.519 -0.015 0.000 1.029 684 W CA -0.432 56.839 57.345 -0.123 0.000 1.992 684 W CB -0.566 28.892 29.460 -0.004 0.000 1.122 684 W HN 0.224 nan 8.180 nan 0.000 0.681 685 N N 0.677 119.455 118.700 0.130 0.000 2.699 685 N HA -0.275 4.464 4.740 -0.003 0.000 0.256 685 N C -0.482 175.147 175.510 0.199 0.000 0.993 685 N CA 0.968 54.085 53.050 0.111 0.000 0.759 685 N CB -1.865 36.662 38.487 0.066 0.000 0.906 685 N HN -0.008 nan 8.380 nan 0.000 0.541 686 F N 1.239 121.178 119.950 -0.018 0.000 2.495 686 F HA 0.077 4.603 4.527 -0.002 0.000 0.365 686 F C 2.050 177.915 175.800 0.108 0.000 1.090 686 F CA -0.438 57.508 58.000 -0.090 0.000 1.235 686 F CB 0.687 39.574 39.000 -0.189 0.000 1.119 686 F HN -0.017 nan 8.300 nan 0.000 0.562 687 R N 2.505 123.119 120.500 0.189 0.000 2.323 687 R HA 0.014 4.352 4.340 -0.003 0.000 0.198 687 R C -0.026 176.306 176.300 0.053 0.000 0.988 687 R CA 0.243 56.371 56.100 0.048 0.000 1.041 687 R CB -0.896 29.323 30.300 -0.134 0.000 0.926 687 R HN 0.400 nan 8.270 nan 0.000 0.476 688 C N 1.347 120.712 119.300 0.109 0.000 2.441 688 C HA 0.438 4.897 4.460 -0.003 0.000 0.318 688 C C -0.116 174.997 174.990 0.204 0.000 1.222 688 C CA -1.416 57.693 59.018 0.151 0.000 1.474 688 C CB 0.359 28.204 27.740 0.175 0.000 2.125 688 C HN 0.350 nan 8.230 nan 0.000 0.479 689 L N 6.279 127.573 121.223 0.118 0.000 2.499 689 L HA 0.388 4.726 4.340 -0.003 0.000 0.273 689 L C -0.401 176.514 176.870 0.074 0.000 1.195 689 L CA 0.806 55.696 54.840 0.083 0.000 0.882 689 L CB 0.321 42.403 42.059 0.038 0.000 1.133 689 L HN 0.610 nan 8.230 nan 0.000 0.483 690 L N 4.883 126.128 121.223 0.037 0.000 2.322 690 L HA 0.559 4.897 4.340 -0.003 0.000 0.279 690 L C -0.426 176.407 176.870 -0.062 0.000 1.036 690 L CA -0.638 54.186 54.840 -0.026 0.000 0.807 690 L CB 1.435 43.431 42.059 -0.105 0.000 1.226 690 L HN 0.616 nan 8.230 nan 0.000 0.433 691 D N -0.011 120.338 120.400 -0.086 0.000 2.610 691 D HA 0.589 5.227 4.640 -0.003 0.000 0.271 691 D C -0.855 175.360 176.300 -0.140 0.000 1.174 691 D CA -0.176 53.772 54.000 -0.086 0.000 0.949 691 D CB 2.692 43.473 40.800 -0.033 0.000 1.430 691 D HN 0.568 nan 8.370 nan 0.000 0.467 692 T N -3.737 110.761 114.554 -0.094 0.000 2.900 692 T HA 0.732 5.080 4.350 -0.003 0.000 0.303 692 T C -0.659 174.048 174.700 0.012 0.000 1.142 692 T CA -0.737 61.319 62.100 -0.074 0.000 1.007 692 T CB 1.715 70.554 68.868 -0.047 0.000 1.156 692 T HN 0.476 nan 8.240 nan 0.000 0.490 693 E N 0.130 120.358 120.200 0.046 0.000 2.210 693 E HA 0.731 5.079 4.350 -0.003 0.000 0.266 693 E C -0.113 176.540 176.600 0.087 0.000 0.883 693 E CA -0.894 55.542 56.400 0.061 0.000 0.761 693 E CB 1.641 31.378 29.700 0.062 0.000 1.156 693 E HN 1.269 nan 8.360 nan 0.000 0.412 694 G N -0.514 108.330 108.800 0.074 0.000 2.498 694 G HA2 0.866 4.824 3.960 -0.003 0.000 0.312 694 G HA3 0.866 4.824 3.960 -0.003 0.000 0.312 694 G C -0.493 174.444 174.900 0.061 0.000 1.230 694 G CA 0.113 45.257 45.100 0.074 0.000 0.968 694 G HN 1.014 nan 8.290 nan 0.000 0.481 695 K N 0.650 121.088 120.400 0.062 0.000 2.525 695 K HA 0.758 5.077 4.320 -0.003 0.000 0.254 695 K C -0.880 175.751 176.600 0.051 0.000 0.934 695 K CA -0.681 55.641 56.287 0.059 0.000 0.802 695 K CB 1.946 34.493 32.500 0.079 0.000 1.295 695 K HN 0.859 nan 8.250 nan 0.000 0.433 696 M N 1.763 121.387 119.600 0.041 0.000 2.404 696 M HA 0.781 5.259 4.480 -0.003 0.000 0.338 696 M C 0.222 176.550 176.300 0.047 0.000 1.150 696 M CA 0.072 55.392 55.300 0.034 0.000 1.016 696 M CB 1.723 34.333 32.600 0.017 0.000 1.672 696 M HN 1.095 nan 8.290 nan 0.000 0.448 697 G N 3.211 112.043 108.800 0.054 0.000 2.428 697 G HA2 0.387 4.345 3.960 -0.003 0.000 0.304 697 G HA3 0.387 4.345 3.960 -0.003 0.000 0.304 697 G C -3.178 171.761 174.900 0.066 0.000 1.303 697 G CA -0.601 44.536 45.100 0.061 0.000 0.825 697 G HN 0.423 nan 8.290 nan 0.000 0.484 698 P HA 0.113 nan 4.420 nan 0.000 0.234 698 P C 0.102 177.422 177.300 0.034 0.000 1.175 698 P CA 0.862 63.985 63.100 0.038 0.000 0.801 698 P CB 0.325 32.031 31.700 0.010 0.000 0.891 699 N N -3.242 115.516 118.700 0.096 0.000 3.243 699 N HA 0.044 4.782 4.740 -0.003 0.000 0.280 699 N C 0.010 175.702 175.510 0.304 0.000 1.545 699 N CA -0.860 52.297 53.050 0.178 0.000 0.854 699 N CB -0.484 38.094 38.487 0.151 0.000 1.612 699 N HN -0.310 nan 8.380 nan 0.000 0.577 700 W N 0.332 121.753 121.300 0.201 0.000 2.425 700 W HA 0.246 4.904 4.660 -0.003 0.000 0.277 700 W C 1.890 178.476 176.519 0.112 0.000 1.231 700 W CA 1.709 59.160 57.345 0.178 0.000 1.248 700 W CB -1.165 28.395 29.460 0.167 0.000 1.117 700 W HN 0.778 nan 8.180 nan 0.000 0.568 701 A N 0.259 123.268 122.820 0.316 0.000 1.877 701 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 701 A C 2.079 179.757 177.584 0.156 0.000 1.186 701 A CA 2.054 54.192 52.037 0.168 0.000 0.620 701 A CB -0.946 18.135 19.000 0.134 0.000 0.822 701 A HN 0.227 nan 8.150 nan 0.000 0.443 702 I N -0.740 119.929 120.570 0.165 0.000 2.439 702 I HA -0.169 3.999 4.170 -0.003 0.000 0.251 702 I C 0.836 177.042 176.117 0.148 0.000 1.139 702 I CA 0.418 61.796 61.300 0.130 0.000 1.438 702 I CB -0.221 37.843 38.000 0.106 0.000 1.085 702 I HN 0.235 nan 8.210 nan 0.000 0.427 703 C N 1.756 121.181 119.300 0.208 0.000 2.293 703 C HA 0.501 4.959 4.460 -0.003 0.000 0.380 703 C C 0.753 175.901 174.990 0.264 0.000 1.343 703 C CA 0.377 59.521 59.018 0.210 0.000 1.754 703 C CB -2.551 25.305 27.740 0.194 0.000 2.265 703 C HN 0.650 nan 8.230 nan 0.000 0.579 704 H N 0.000 119.194 119.070 0.206 0.000 2.539 704 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 704 H CA 0.000 56.151 56.048 0.171 0.000 1.023 704 H CB 0.000 29.903 29.762 0.234 0.000 1.292 704 H HN 0.000 nan 8.280 nan 0.000 0.496