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 2jiq_1_A DATA FIRST_RESID 4 DATA SEQUENCE RPEKWVKGVC RYCGTGCGVL VGVKDGKAVA IQGDPNNHNA GLLCLKGSLL DATA SEQUENCE IPVLNSKERV TQPLVRRHKG GKLEPVSWDE ALDLMASRFR SSIDMYGPNS DATA SEQUENCE VAWYGSGQCL TEESYVANKI FKGGFGTNNV DGNPRLCMAS AVGGYVTSFG DATA SEQUENCE KDEPMGTYAD IDQATCFFII GSNTSEAHPV LFRRIARRKQ VEPGVKIIVA DATA SEQUENCE DPRRTNTSRI ADMHVAFRPG TDLAFMHSMA WVIINEELDN PRFWQRYVNF DATA SEQUENCE MDAEGKPSDF EGYKAFLENY RPEKVAEICR VPVEQIYGAA RAFAESAATM DATA SEQUENCE SLWCMGINQR VQGVFANNLI HNLHLITGQI CRPGATSFSL TGQPNACGGV DATA SEQUENCE RDGGALSHLL PAGRAIPNAK HRAEMEKLWG LPEGRIAPEP GYHTVALFEA DATA SEQUENCE LGRGDVKCMI ICETNPAHTL PNLNKVHKAM SHPESFIVCI EAFPDAVTLE DATA SEQUENCE YADLVLPPAF WCERDGVYGC GERRYSLTEK AVDPPGQCRP TVNTLVEFAR DATA SEQUENCE RAGVDPQLVN FRNAEDVWNE WRMVSKGTTY DFWGMTRERL RKESGLIWPC DATA SEQUENCE PSEDHPGTSL RYVRGQDPCV PADHPDRFFF YGKPDGRAVI WMRPAKGAAE DATA SEQUENCE EPDAEYPLYL TSMRVIDHWH TATMTGKVPE LQKANPIAFV EINEEDAART DATA SEQUENCE GIKHGDSVIV ETRRDAMELP ARVSDVCRPG LIAVPFFDPK KLVNKLFLDA DATA SEQUENCE TDPVSREPEY KICAARVRKA 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.227 176.300 -0.121 0.000 0.893 4 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 4 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 5 P HA 0.009 nan 4.420 nan 0.000 0.267 5 P C -0.164 176.967 177.300 -0.283 0.000 1.205 5 P CA 0.388 63.243 63.100 -0.409 0.000 0.765 5 P CB 0.704 31.833 31.700 -0.952 0.000 0.828 6 E N 2.428 122.483 120.200 -0.242 0.000 2.474 6 E HA 0.067 4.391 4.350 -0.044 0.000 0.194 6 E C 0.141 176.653 176.600 -0.146 0.000 1.041 6 E CA 0.151 56.465 56.400 -0.144 0.000 0.874 6 E CB 0.378 30.015 29.700 -0.105 0.000 0.914 6 E HN 0.297 nan 8.360 nan 0.000 0.498 7 K N 0.261 120.494 120.400 -0.278 0.000 2.580 7 K HA 0.234 4.527 4.320 -0.044 0.000 0.258 7 K C -2.265 174.113 176.600 -0.371 0.000 0.936 7 K CA -0.507 55.659 56.287 -0.202 0.000 0.852 7 K CB 1.282 33.691 32.500 -0.151 0.000 1.329 7 K HN -0.002 nan 8.250 nan 0.000 0.430 8 W N 3.078 124.351 121.300 -0.045 0.000 2.478 8 W HA 0.495 5.129 4.660 -0.044 0.000 0.318 8 W C -0.496 175.981 176.519 -0.069 0.000 1.062 8 W CA -0.751 56.562 57.345 -0.052 0.000 1.210 8 W CB 1.813 31.248 29.460 -0.041 0.000 1.325 8 W HN 0.040 nan 8.180 nan 0.000 0.496 9 V N 3.644 123.626 119.914 0.114 0.000 2.378 9 V HA 0.245 4.339 4.120 -0.044 0.000 0.288 9 V C 0.098 176.185 176.094 -0.011 0.000 1.016 9 V CA -1.640 60.658 62.300 -0.002 0.000 0.840 9 V CB 1.119 32.880 31.823 -0.103 0.000 0.994 9 V HN 0.435 nan 8.190 nan 0.000 0.431 10 K N 3.188 123.575 120.400 -0.022 0.000 2.412 10 K HA 0.557 4.850 4.320 -0.044 0.000 0.281 10 K C 0.452 177.001 176.600 -0.085 0.000 1.027 10 K CA 0.645 56.912 56.287 -0.034 0.000 0.989 10 K CB 0.672 33.154 32.500 -0.032 0.000 0.935 10 K HN 0.955 nan 8.250 nan 0.000 0.475 11 G N 1.450 110.214 108.800 -0.059 0.000 2.664 11 G HA2 0.436 4.369 3.960 -0.044 0.000 0.303 11 G HA3 0.436 4.369 3.960 -0.044 0.000 0.303 11 G C -1.671 173.249 174.900 0.033 0.000 1.243 11 G CA -0.615 44.439 45.100 -0.077 0.000 0.826 11 G HN 0.472 nan 8.290 nan 0.000 0.498 12 V N -0.256 119.726 119.914 0.114 0.000 2.823 12 V HA 0.455 4.549 4.120 -0.044 0.000 0.312 12 V C 0.310 176.607 176.094 0.338 0.000 1.072 12 V CA -0.844 61.586 62.300 0.217 0.000 0.937 12 V CB 1.576 33.559 31.823 0.267 0.000 1.013 12 V HN 1.074 nan 8.190 nan 0.000 0.430 13 C N 3.891 123.314 119.300 0.205 0.000 2.611 13 C HA 0.158 4.591 4.460 -0.044 0.000 0.416 13 C C 2.089 177.022 174.990 -0.094 0.000 1.366 13 C CA 0.057 59.093 59.018 0.031 0.000 1.761 13 C CB -0.006 27.730 27.740 -0.008 0.000 2.619 13 C HN 1.006 nan 8.230 nan 0.000 0.606 14 R N 3.607 123.726 120.500 -0.634 0.000 2.189 14 R HA 0.018 4.331 4.340 -0.044 0.000 0.223 14 R C 0.563 176.402 176.300 -0.768 0.000 1.092 14 R CA 1.722 57.334 56.100 -0.813 0.000 0.989 14 R CB -0.595 28.718 30.300 -1.646 0.000 0.876 14 R HN 0.911 nan 8.270 nan 0.000 0.457 15 Y N -0.760 119.162 120.300 -0.630 0.000 3.341 15 Y HA 0.093 4.617 4.550 -0.045 0.000 0.398 15 Y C 1.707 177.217 175.900 -0.651 0.000 0.968 15 Y CA -0.269 57.188 58.100 -1.071 0.000 1.602 15 Y CB -0.902 36.986 38.460 -0.955 0.000 1.423 15 Y HN 0.082 nan 8.280 nan 0.000 0.631 16 C N 0.751 119.995 119.300 -0.093 0.000 2.767 16 C HA 0.377 4.811 4.460 -0.044 0.000 0.353 16 C C 1.921 177.024 174.990 0.189 0.000 1.376 16 C CA -0.324 58.810 59.018 0.193 0.000 2.284 16 C CB -0.367 27.445 27.740 0.120 0.000 2.535 16 C HN 0.863 nan 8.230 nan 0.000 0.745 17 G N 0.299 109.274 108.800 0.292 0.000 3.061 17 G HA2 0.157 4.090 3.960 -0.044 0.000 0.208 17 G HA3 0.157 4.090 3.960 -0.044 0.000 0.208 17 G C 1.041 176.188 174.900 0.411 0.000 1.175 17 G CA 0.734 46.033 45.100 0.332 0.000 0.812 17 G HN 0.885 nan 8.290 nan 0.000 0.523 18 T N 0.548 115.329 114.554 0.378 0.000 2.821 18 T HA 0.164 4.487 4.350 -0.044 0.000 0.267 18 T C 1.943 176.904 174.700 0.436 0.000 1.046 18 T CA 1.413 63.693 62.100 0.301 0.000 1.139 18 T CB -0.259 68.722 68.868 0.189 0.000 0.871 18 T HN 1.022 nan 8.240 nan 0.000 0.454 19 G N 0.811 109.830 108.800 0.365 0.000 2.248 19 G HA2 -0.251 3.682 3.960 -0.044 0.000 0.263 19 G HA3 -0.251 3.682 3.960 -0.044 0.000 0.263 19 G C 0.185 175.331 174.900 0.410 0.000 1.082 19 G CA -0.257 45.080 45.100 0.394 0.000 0.863 19 G HN 0.625 nan 8.290 nan 0.000 0.495 20 C N 0.906 120.330 119.300 0.208 0.000 2.633 20 C HA 0.525 4.958 4.460 -0.044 0.000 0.415 20 C C 1.734 176.745 174.990 0.034 0.000 1.393 20 C CA 0.174 59.188 59.018 -0.007 0.000 1.700 20 C CB -0.220 27.518 27.740 -0.003 0.000 2.541 20 C HN 0.977 nan 8.230 nan 0.000 0.603 21 G N 2.800 111.580 108.800 -0.033 0.000 2.441 21 G HA2 0.474 4.408 3.960 -0.044 0.000 0.243 21 G HA3 0.474 4.408 3.960 -0.044 0.000 0.243 21 G C -0.197 174.715 174.900 0.021 0.000 1.281 21 G CA 0.033 45.142 45.100 0.016 0.000 0.854 21 G HN 1.152 nan 8.290 nan 0.000 0.560 22 V N 0.341 120.292 119.914 0.062 0.000 3.001 22 V HA 0.817 4.910 4.120 -0.044 0.000 0.314 22 V C -0.441 175.693 176.094 0.066 0.000 1.099 22 V CA -1.365 60.985 62.300 0.083 0.000 0.989 22 V CB 1.939 33.871 31.823 0.182 0.000 1.040 22 V HN 0.577 nan 8.190 nan 0.000 0.434 23 L N 2.866 124.145 121.223 0.095 0.000 2.342 23 L HA 0.600 4.913 4.340 -0.044 0.000 0.276 23 L C -0.626 176.461 176.870 0.361 0.000 0.997 23 L CA -0.724 54.222 54.840 0.177 0.000 0.838 23 L CB 1.779 43.892 42.059 0.089 0.000 1.224 23 L HN 0.521 nan 8.230 nan 0.000 0.416 24 V N 2.374 122.417 119.914 0.215 0.000 2.385 24 V HA 0.405 4.498 4.120 -0.044 0.000 0.269 24 V C 0.868 176.957 176.094 -0.009 0.000 1.043 24 V CA -0.349 62.014 62.300 0.105 0.000 0.906 24 V CB 1.204 32.951 31.823 -0.127 0.000 0.995 24 V HN 0.845 nan 8.190 nan 0.000 0.467 25 G N 4.178 112.832 108.800 -0.244 0.000 2.320 25 G HA2 0.549 4.482 3.960 -0.044 0.000 0.300 25 G HA3 0.549 4.482 3.960 -0.044 0.000 0.300 25 G C -0.453 174.132 174.900 -0.525 0.000 1.126 25 G CA -0.256 44.295 45.100 -0.914 0.000 0.896 25 G HN 0.910 nan 8.290 nan 0.000 0.436 26 V N 0.456 120.107 119.914 -0.439 0.000 2.715 26 V HA 0.883 4.976 4.120 -0.044 0.000 0.310 26 V C -0.638 175.309 176.094 -0.246 0.000 1.054 26 V CA -1.331 60.807 62.300 -0.270 0.000 0.928 26 V CB 2.090 33.800 31.823 -0.188 0.000 1.007 26 V HN 0.666 nan 8.190 nan 0.000 0.437 27 K N 2.725 123.022 120.400 -0.172 0.000 2.482 27 K HA 0.384 4.677 4.320 -0.044 0.000 0.251 27 K C -1.013 175.532 176.600 -0.091 0.000 0.936 27 K CA -0.252 55.956 56.287 -0.131 0.000 0.791 27 K CB 1.474 33.902 32.500 -0.119 0.000 1.213 27 K HN 0.977 nan 8.250 nan 0.000 0.428 28 D N 3.040 123.395 120.400 -0.076 0.000 2.723 28 D HA -0.178 4.435 4.640 -0.044 0.000 0.236 28 D C 0.638 176.906 176.300 -0.053 0.000 1.138 28 D CA 1.744 55.710 54.000 -0.056 0.000 0.676 28 D CB -1.294 39.480 40.800 -0.043 0.000 1.069 28 D HN 1.096 nan 8.370 nan 0.000 0.430 29 G N -1.113 107.649 108.800 -0.064 0.000 2.175 29 G HA2 -0.365 3.568 3.960 -0.044 0.000 0.265 29 G HA3 -0.365 3.568 3.960 -0.044 0.000 0.265 29 G C 0.230 175.097 174.900 -0.055 0.000 0.979 29 G CA 0.776 45.840 45.100 -0.060 0.000 0.663 29 G HN 0.342 nan 8.290 nan 0.000 0.533 30 K N 0.385 120.750 120.400 -0.060 0.000 2.292 30 K HA 0.752 5.045 4.320 -0.044 0.000 0.257 30 K C 0.431 176.990 176.600 -0.069 0.000 0.940 30 K CA -0.059 56.199 56.287 -0.047 0.000 0.811 30 K CB 1.674 34.155 32.500 -0.032 0.000 1.120 30 K HN 0.613 nan 8.250 nan 0.000 0.428 31 A N 1.977 124.765 122.820 -0.052 0.000 2.488 31 A HA 0.254 4.547 4.320 -0.044 0.000 0.249 31 A C 1.007 178.566 177.584 -0.042 0.000 1.083 31 A CA 0.065 52.066 52.037 -0.059 0.000 0.768 31 A CB -0.044 18.948 19.000 -0.012 0.000 1.017 31 A HN 0.601 nan 8.150 nan 0.000 0.496 32 V N -1.295 118.571 119.914 -0.080 0.000 3.426 32 V HA 0.682 4.776 4.120 -0.044 0.000 0.271 32 V C 0.407 176.479 176.094 -0.037 0.000 1.530 32 V CA 0.729 62.994 62.300 -0.060 0.000 1.021 32 V CB -0.821 30.948 31.823 -0.089 0.000 0.824 32 V HN 1.874 nan 8.190 nan 0.000 0.432 33 A N 0.032 122.821 122.820 -0.052 0.000 2.604 33 A HA 0.871 5.165 4.320 -0.044 0.000 0.295 33 A C -1.632 176.044 177.584 0.154 0.000 1.067 33 A CA -0.387 51.680 52.037 0.051 0.000 0.683 33 A CB 2.175 21.206 19.000 0.052 0.000 1.281 33 A HN 0.531 nan 8.150 nan 0.000 0.407 34 I N 0.553 121.280 120.570 0.261 0.000 2.686 34 I HA 0.633 4.777 4.170 -0.044 0.000 0.295 34 I C -0.921 175.359 176.117 0.271 0.000 1.114 34 I CA -0.454 61.032 61.300 0.311 0.000 1.038 34 I CB 2.177 40.320 38.000 0.239 0.000 1.238 34 I HN 0.987 nan 8.210 nan 0.000 0.420 35 Q N 5.048 124.975 119.800 0.213 0.000 2.511 35 Q HA 0.622 4.935 4.340 -0.044 0.000 0.289 35 Q C -0.809 175.193 176.000 0.003 0.000 1.021 35 Q CA -1.085 54.741 55.803 0.038 0.000 0.785 35 Q CB 1.639 30.301 28.738 -0.126 0.000 1.472 35 Q HN 0.675 nan 8.270 nan 0.000 0.411 36 G N 0.802 109.582 108.800 -0.033 0.000 2.398 36 G HA2 0.160 4.093 3.960 -0.044 0.000 0.246 36 G HA3 0.160 4.093 3.960 -0.044 0.000 0.246 36 G C -0.551 174.301 174.900 -0.080 0.000 1.289 36 G CA -0.143 44.931 45.100 -0.043 0.000 0.869 36 G HN 0.625 nan 8.290 nan 0.000 0.543 37 D N 2.598 122.960 120.400 -0.063 0.000 2.363 37 D HA 0.122 4.736 4.640 -0.044 0.000 0.263 37 D C -1.203 175.046 176.300 -0.085 0.000 1.258 37 D CA -1.952 52.004 54.000 -0.074 0.000 0.907 37 D CB 1.488 42.262 40.800 -0.043 0.000 1.107 37 D HN 0.027 nan 8.370 nan 0.000 0.495 38 P HA -0.048 nan 4.420 nan 0.000 0.225 38 P C 0.351 177.614 177.300 -0.062 0.000 1.148 38 P CA 0.677 63.726 63.100 -0.084 0.000 0.779 38 P CB 0.320 31.963 31.700 -0.096 0.000 0.780 39 N N -1.941 116.728 118.700 -0.053 0.000 2.254 39 N HA 0.029 4.742 4.740 -0.044 0.000 0.190 39 N C 0.553 176.054 175.510 -0.015 0.000 1.107 39 N CA 0.187 53.219 53.050 -0.031 0.000 0.869 39 N CB -0.279 38.192 38.487 -0.026 0.000 0.983 39 N HN 0.128 nan 8.380 nan 0.000 0.487 40 N N 0.733 119.411 118.700 -0.036 0.000 2.413 40 N HA -0.010 4.703 4.740 -0.044 0.000 0.266 40 N C 1.280 176.758 175.510 -0.053 0.000 1.238 40 N CA -0.144 52.889 53.050 -0.029 0.000 0.972 40 N CB 0.748 39.198 38.487 -0.062 0.000 1.210 40 N HN 0.224 nan 8.380 nan 0.000 0.547 41 H N 0.019 119.128 119.070 0.065 0.000 2.460 41 H HA -0.081 4.448 4.556 -0.044 0.000 0.297 41 H C 1.064 176.419 175.328 0.046 0.000 1.103 41 H CA 1.939 58.031 56.048 0.074 0.000 1.292 41 H CB -0.262 29.594 29.762 0.156 0.000 1.376 41 H HN 0.529 nan 8.280 nan 0.000 0.531 42 N N 1.304 119.741 118.700 -0.439 0.000 2.461 42 N HA -0.020 4.694 4.740 -0.044 0.000 0.188 42 N C 0.690 176.126 175.510 -0.124 0.000 1.134 42 N CA 0.710 53.602 53.050 -0.264 0.000 0.878 42 N CB -0.051 38.228 38.487 -0.348 0.000 0.972 42 N HN 0.635 nan 8.380 nan 0.000 0.456 43 A N 0.136 122.896 122.820 -0.099 0.000 2.560 43 A HA -0.018 4.275 4.320 -0.044 0.000 0.299 43 A C 1.408 178.950 177.584 -0.070 0.000 1.484 43 A CA 1.435 53.435 52.037 -0.063 0.000 0.749 43 A CB -2.068 16.910 19.000 -0.037 0.000 1.072 43 A HN 1.344 nan 8.150 nan 0.000 0.426 44 G N -2.616 106.133 108.800 -0.084 0.000 2.225 44 G HA2 -0.237 3.696 3.960 -0.044 0.000 0.254 44 G HA3 -0.237 3.696 3.960 -0.044 0.000 0.254 44 G C 0.221 175.079 174.900 -0.069 0.000 0.988 44 G CA 0.455 45.506 45.100 -0.082 0.000 0.625 44 G HN 1.411 nan 8.290 nan 0.000 0.527 45 L N 0.600 121.784 121.223 -0.066 0.000 2.357 45 L HA 0.769 5.082 4.340 -0.044 0.000 0.273 45 L C 0.548 177.395 176.870 -0.038 0.000 1.080 45 L CA -0.583 54.228 54.840 -0.048 0.000 0.803 45 L CB 1.341 43.374 42.059 -0.044 0.000 1.174 45 L HN 0.105 nan 8.230 nan 0.000 0.443 46 L N 1.437 122.648 121.223 -0.019 0.000 2.393 46 L HA 0.471 4.785 4.340 -0.044 0.000 0.260 46 L C -0.027 176.842 176.870 -0.002 0.000 1.002 46 L CA -0.819 54.019 54.840 -0.004 0.000 0.818 46 L CB 2.420 44.487 42.059 0.013 0.000 1.369 46 L HN 0.777 nan 8.230 nan 0.000 0.412 47 C N -0.229 119.071 119.300 0.001 0.000 2.480 47 C HA 0.347 4.781 4.460 -0.044 0.000 0.344 47 C C 1.698 176.680 174.990 -0.013 0.000 1.380 47 C CA -0.679 58.333 59.018 -0.010 0.000 2.386 47 C CB 0.454 28.182 27.740 -0.019 0.000 2.210 47 C HN 0.859 nan 8.230 nan 0.000 0.640 48 L N 1.248 122.451 121.223 -0.034 0.000 2.046 48 L HA -0.048 4.265 4.340 -0.044 0.000 0.208 48 L C 2.701 179.549 176.870 -0.037 0.000 1.077 48 L CA 1.831 56.648 54.840 -0.037 0.000 0.747 48 L CB -0.996 41.028 42.059 -0.059 0.000 0.896 48 L HN 0.831 nan 8.230 nan 0.000 0.432 49 K N -0.836 119.519 120.400 -0.075 0.000 2.020 49 K HA -0.183 4.110 4.320 -0.044 0.000 0.212 49 K C 1.989 178.656 176.600 0.112 0.000 1.050 49 K CA 1.466 57.703 56.287 -0.083 0.000 0.929 49 K CB -0.854 31.453 32.500 -0.321 0.000 0.714 49 K HN 0.552 nan 8.250 nan 0.000 0.443 50 G N 0.555 109.412 108.800 0.096 0.000 2.476 50 G HA2 -0.267 3.667 3.960 -0.044 0.000 0.218 50 G HA3 -0.267 3.667 3.960 -0.044 0.000 0.218 50 G C 1.506 176.442 174.900 0.061 0.000 1.164 50 G CA 1.145 46.289 45.100 0.075 0.000 0.768 50 G HN 0.227 nan 8.290 nan 0.000 0.560 51 S N -0.001 115.729 115.700 0.050 0.000 2.474 51 S HA 0.136 4.580 4.470 -0.044 0.000 0.235 51 S C 1.265 175.905 174.600 0.066 0.000 0.997 51 S CA 0.336 58.571 58.200 0.058 0.000 0.949 51 S CB -0.061 63.160 63.200 0.036 0.000 0.766 51 S HN 0.264 nan 8.310 nan 0.000 0.517 52 L N 1.251 122.509 121.223 0.059 0.000 3.100 52 L HA 0.373 4.686 4.340 -0.044 0.000 0.259 52 L C 0.632 177.550 176.870 0.078 0.000 1.316 52 L CA 0.029 54.905 54.840 0.059 0.000 0.992 52 L CB 0.151 42.226 42.059 0.026 0.000 1.390 52 L HN 0.196 nan 8.230 nan 0.000 0.550 53 L N -0.245 121.028 121.223 0.083 0.000 2.416 53 L HA 0.014 4.328 4.340 -0.044 0.000 0.216 53 L C 2.174 179.158 176.870 0.189 0.000 1.098 53 L CA 0.171 55.039 54.840 0.046 0.000 0.840 53 L CB 0.223 42.169 42.059 -0.188 0.000 0.981 53 L HN 0.385 nan 8.230 nan 0.000 0.462 54 I N 0.911 121.598 120.570 0.196 0.000 2.179 54 I HA -0.152 3.991 4.170 -0.044 0.000 0.242 54 I C -0.192 176.019 176.117 0.157 0.000 1.088 54 I CA 1.451 62.870 61.300 0.198 0.000 1.357 54 I CB -2.550 35.534 38.000 0.141 0.000 1.051 54 I HN 0.179 nan 8.210 nan 0.000 0.409 55 P HA -0.096 nan 4.420 nan 0.000 0.219 55 P C 2.047 179.405 177.300 0.097 0.000 1.146 55 P CA 1.211 64.362 63.100 0.086 0.000 0.808 55 P CB 0.001 31.734 31.700 0.055 0.000 0.779 56 V N -0.212 119.774 119.914 0.119 0.000 2.379 56 V HA -0.145 3.948 4.120 -0.044 0.000 0.243 56 V C 2.592 178.812 176.094 0.210 0.000 1.035 56 V CA 0.992 63.353 62.300 0.102 0.000 1.035 56 V CB -1.315 30.541 31.823 0.055 0.000 0.673 56 V HN 0.005 nan 8.190 nan 0.000 0.457 57 L N 1.222 122.698 121.223 0.422 0.000 2.081 57 L HA -0.165 4.149 4.340 -0.044 0.000 0.212 57 L C 1.830 178.870 176.870 0.283 0.000 1.080 57 L CA 2.022 57.187 54.840 0.542 0.000 0.754 57 L CB -0.889 41.497 42.059 0.546 0.000 0.893 57 L HN 0.338 nan 8.230 nan 0.000 0.433 58 N N -1.136 117.678 118.700 0.190 0.000 2.336 58 N HA 0.035 4.748 4.740 -0.044 0.000 0.189 58 N C 0.456 176.025 175.510 0.097 0.000 1.113 58 N CA 0.306 53.429 53.050 0.121 0.000 0.858 58 N CB -0.067 38.475 38.487 0.090 0.000 0.970 58 N HN 0.255 nan 8.380 nan 0.000 0.471 59 S N 0.739 116.504 115.700 0.109 0.000 2.560 59 S HA 0.052 4.496 4.470 -0.044 0.000 0.284 59 S C 1.159 175.810 174.600 0.085 0.000 1.327 59 S CA -0.042 58.216 58.200 0.097 0.000 1.055 59 S CB 0.571 63.847 63.200 0.128 0.000 0.868 59 S HN 0.012 nan 8.310 nan 0.000 0.506 60 K N 2.822 123.263 120.400 0.068 0.000 2.374 60 K HA 0.138 4.431 4.320 -0.044 0.000 0.196 60 K C -0.113 176.519 176.600 0.053 0.000 1.023 60 K CA 0.243 56.560 56.287 0.050 0.000 1.103 60 K CB 0.120 32.643 32.500 0.039 0.000 0.848 60 K HN 0.673 nan 8.250 nan 0.000 0.528 61 E N 2.108 122.361 120.200 0.089 0.000 1.979 61 E HA 0.096 4.419 4.350 -0.044 0.000 0.285 61 E C -0.290 176.389 176.600 0.131 0.000 1.188 61 E CA -0.062 56.404 56.400 0.110 0.000 1.214 61 E CB 0.337 30.112 29.700 0.126 0.000 1.210 61 E HN -0.093 nan 8.360 nan 0.000 0.477 62 R N 0.791 121.300 120.500 0.014 0.000 2.744 62 R HA 0.348 4.662 4.340 -0.044 0.000 0.279 62 R C -0.739 175.516 176.300 -0.075 0.000 0.977 62 R CA -1.051 54.980 56.100 -0.115 0.000 0.906 62 R CB 1.983 32.192 30.300 -0.152 0.000 1.197 62 R HN 0.070 nan 8.270 nan 0.000 0.463 63 V N 2.845 122.693 119.914 -0.111 0.000 2.421 63 V HA 0.060 4.153 4.120 -0.044 0.000 0.271 63 V C 1.245 177.308 176.094 -0.050 0.000 1.031 63 V CA 0.643 62.902 62.300 -0.068 0.000 1.032 63 V CB 0.561 32.343 31.823 -0.069 0.000 1.009 63 V HN 0.955 nan 8.190 nan 0.000 0.477 64 T N 1.009 115.550 114.554 -0.020 0.000 3.091 64 T HA 0.294 4.618 4.350 -0.044 0.000 0.277 64 T C 0.102 174.825 174.700 0.040 0.000 0.996 64 T CA -0.324 61.788 62.100 0.019 0.000 0.897 64 T CB 0.021 68.901 68.868 0.020 0.000 1.109 64 T HN 0.736 nan 8.240 nan 0.000 0.534 65 Q N -0.181 119.609 119.800 -0.015 0.000 2.426 65 Q HA 0.595 4.909 4.340 -0.044 0.000 0.278 65 Q C -3.537 172.348 176.000 -0.192 0.000 1.007 65 Q CA -2.313 53.450 55.803 -0.066 0.000 0.850 65 Q CB 1.521 30.239 28.738 -0.033 0.000 1.427 65 Q HN -0.068 nan 8.270 nan 0.000 0.391 66 P HA 0.282 nan 4.420 nan 0.000 0.272 66 P C -0.969 176.202 177.300 -0.215 0.000 1.223 66 P CA -0.160 62.691 63.100 -0.416 0.000 0.784 66 P CB 0.570 31.860 31.700 -0.682 0.000 0.923 67 L N 1.281 122.407 121.223 -0.162 0.000 2.431 67 L HA 0.556 4.869 4.340 -0.044 0.000 0.266 67 L C -0.295 176.540 176.870 -0.059 0.000 0.978 67 L CA -1.241 53.545 54.840 -0.090 0.000 0.822 67 L CB 2.237 44.255 42.059 -0.069 0.000 1.310 67 L HN 0.147 nan 8.230 nan 0.000 0.409 68 V N 0.160 120.054 119.914 -0.034 0.000 2.667 68 V HA 0.614 4.708 4.120 -0.044 0.000 0.308 68 V C -0.363 175.723 176.094 -0.013 0.000 1.048 68 V CA -0.872 61.425 62.300 -0.005 0.000 0.928 68 V CB 1.895 33.718 31.823 -0.000 0.000 1.004 68 V HN 0.818 nan 8.190 nan 0.000 0.444 69 R N 2.272 122.772 120.500 0.001 0.000 2.215 69 R HA 0.456 4.769 4.340 -0.044 0.000 0.336 69 R C 0.857 177.126 176.300 -0.052 0.000 0.996 69 R CA -0.781 55.310 56.100 -0.013 0.000 0.847 69 R CB 0.997 31.300 30.300 0.006 0.000 1.127 69 R HN 0.746 nan 8.270 nan 0.000 0.465 70 R N 1.617 122.027 120.500 -0.149 0.000 2.115 70 R HA -0.024 4.290 4.340 -0.044 0.000 0.230 70 R C -0.001 175.905 176.300 -0.656 0.000 1.111 70 R CA 1.191 57.046 56.100 -0.408 0.000 0.976 70 R CB -0.216 29.773 30.300 -0.519 0.000 0.870 70 R HN 0.648 nan 8.270 nan 0.000 0.445 71 H N -0.686 118.405 119.070 0.034 0.000 2.930 71 H HA 0.280 4.809 4.556 -0.044 0.000 0.371 71 H C -0.532 174.814 175.328 0.030 0.000 1.169 71 H CA -1.072 54.995 56.048 0.032 0.000 1.157 71 H CB 1.357 31.130 29.762 0.019 0.000 1.789 71 H HN -0.355 nan 8.280 nan 0.000 0.547 72 K N 1.359 121.847 120.400 0.147 0.000 2.484 72 K HA 0.144 4.437 4.320 -0.044 0.000 0.280 72 K C 1.220 177.857 176.600 0.062 0.000 1.013 72 K CA 0.956 57.296 56.287 0.089 0.000 1.029 72 K CB 0.297 32.848 32.500 0.084 0.000 0.902 72 K HN 1.082 nan 8.250 nan 0.000 0.481 73 G N 1.870 110.684 108.800 0.023 0.000 2.176 73 G HA2 -0.241 3.693 3.960 -0.044 0.000 0.253 73 G HA3 -0.241 3.693 3.960 -0.044 0.000 0.253 73 G C 0.608 175.512 174.900 0.007 0.000 0.979 73 G CA 0.190 45.289 45.100 -0.002 0.000 0.641 73 G HN 0.866 nan 8.290 nan 0.000 0.530 74 G N -0.503 108.317 108.800 0.033 0.000 2.525 74 G HA2 0.540 4.473 3.960 -0.044 0.000 0.287 74 G HA3 0.540 4.473 3.960 -0.044 0.000 0.287 74 G C 0.006 174.912 174.900 0.010 0.000 1.350 74 G CA 0.138 45.263 45.100 0.042 0.000 1.039 74 G HN 0.526 nan 8.290 nan 0.000 0.513 75 K N -0.624 119.784 120.400 0.012 0.000 2.118 75 K HA 0.407 4.700 4.320 -0.044 0.000 0.267 75 K C -0.290 176.306 176.600 -0.008 0.000 0.991 75 K CA -0.563 55.723 56.287 -0.002 0.000 0.916 75 K CB 0.795 33.297 32.500 0.002 0.000 1.041 75 K HN 0.259 nan 8.250 nan 0.000 0.455 76 L N 3.764 124.978 121.223 -0.015 0.000 2.361 76 L HA 0.168 4.482 4.340 -0.044 0.000 0.278 76 L C -0.071 176.788 176.870 -0.018 0.000 1.113 76 L CA 0.257 55.085 54.840 -0.019 0.000 0.849 76 L CB 0.703 42.748 42.059 -0.023 0.000 1.155 76 L HN 0.664 nan 8.230 nan 0.000 0.452 77 E N 4.883 125.071 120.200 -0.021 0.000 2.199 77 E HA 0.373 4.696 4.350 -0.044 0.000 0.269 77 E C -2.376 174.207 176.600 -0.029 0.000 0.899 77 E CA -2.084 54.304 56.400 -0.020 0.000 0.772 77 E CB 1.694 31.384 29.700 -0.015 0.000 1.155 77 E HN 0.288 nan 8.360 nan 0.000 0.408 78 P HA -0.077 nan 4.420 nan 0.000 0.263 78 P C -1.023 176.256 177.300 -0.035 0.000 1.175 78 P CA 0.260 63.339 63.100 -0.035 0.000 0.761 78 P CB 0.518 32.206 31.700 -0.020 0.000 0.794 79 V N 1.805 121.686 119.914 -0.055 0.000 3.188 79 V HA 0.466 4.560 4.120 -0.044 0.000 0.305 79 V C -0.239 175.821 176.094 -0.057 0.000 1.232 79 V CA -0.570 61.704 62.300 -0.043 0.000 1.043 79 V CB 2.516 34.312 31.823 -0.045 0.000 1.068 79 V HN 0.673 nan 8.190 nan 0.000 0.439 80 S N 1.941 117.634 115.700 -0.011 0.000 2.617 80 S HA 0.199 4.642 4.470 -0.044 0.000 0.269 80 S C 0.580 175.196 174.600 0.027 0.000 1.292 80 S CA 0.094 58.314 58.200 0.033 0.000 1.010 80 S CB 0.685 63.933 63.200 0.080 0.000 0.944 80 S HN 0.752 nan 8.310 nan 0.000 0.536 81 W N 0.785 122.111 121.300 0.044 0.000 2.321 81 W HA -0.129 4.504 4.660 -0.045 0.000 0.306 81 W C 1.791 178.348 176.519 0.062 0.000 1.217 81 W CA 1.625 59.002 57.345 0.053 0.000 1.257 81 W CB -0.254 29.234 29.460 0.046 0.000 1.145 81 W HN 0.742 nan 8.180 nan 0.000 0.509 82 D N -0.707 119.867 120.400 0.290 0.000 2.123 82 D HA -0.178 4.436 4.640 -0.044 0.000 0.200 82 D C 1.845 178.236 176.300 0.152 0.000 0.976 82 D CA 1.575 55.696 54.000 0.201 0.000 0.831 82 D CB -0.621 40.264 40.800 0.141 0.000 0.974 82 D HN 0.280 nan 8.370 nan 0.000 0.469 83 E N 0.686 120.954 120.200 0.113 0.000 2.023 83 E HA -0.211 4.112 4.350 -0.044 0.000 0.196 83 E C 2.002 178.656 176.600 0.090 0.000 1.003 83 E CA 1.369 57.818 56.400 0.081 0.000 0.809 83 E CB -0.074 29.656 29.700 0.050 0.000 0.755 83 E HN 0.141 nan 8.360 nan 0.000 0.449 84 A N 1.057 123.919 122.820 0.070 0.000 1.892 84 A HA -0.216 4.077 4.320 -0.044 0.000 0.218 84 A C 2.295 179.975 177.584 0.160 0.000 1.188 84 A CA 1.679 53.755 52.037 0.065 0.000 0.631 84 A CB -0.914 18.032 19.000 -0.090 0.000 0.822 84 A HN 0.391 nan 8.150 nan 0.000 0.447 85 L N -0.885 120.473 121.223 0.225 0.000 2.083 85 L HA -0.183 4.130 4.340 -0.044 0.000 0.209 85 L C 2.039 179.068 176.870 0.266 0.000 1.083 85 L CA 1.454 56.474 54.840 0.300 0.000 0.752 85 L CB -0.458 41.809 42.059 0.345 0.000 0.899 85 L HN 0.319 nan 8.230 nan 0.000 0.433 86 D N -0.497 120.020 120.400 0.195 0.000 2.183 86 D HA -0.149 4.464 4.640 -0.044 0.000 0.203 86 D C 1.964 178.349 176.300 0.142 0.000 0.969 86 D CA 0.804 54.895 54.000 0.151 0.000 0.842 86 D CB 0.043 40.906 40.800 0.105 0.000 0.957 86 D HN 0.112 nan 8.370 nan 0.000 0.484 87 L N 0.025 121.332 121.223 0.140 0.000 2.109 87 L HA 0.009 4.323 4.340 -0.044 0.000 0.207 87 L C 2.109 179.087 176.870 0.180 0.000 1.086 87 L CA 1.368 56.267 54.840 0.099 0.000 0.760 87 L CB -0.385 41.731 42.059 0.095 0.000 0.910 87 L HN -0.003 nan 8.230 nan 0.000 0.437 88 M N -1.246 118.567 119.600 0.355 0.000 2.077 88 M HA -0.175 4.279 4.480 -0.044 0.000 0.261 88 M C 2.199 178.896 176.300 0.661 0.000 1.070 88 M CA 1.962 57.596 55.300 0.556 0.000 1.125 88 M CB -0.161 32.674 32.600 0.391 0.000 1.339 88 M HN 0.387 nan 8.290 nan 0.000 0.409 89 A N 0.022 123.160 122.820 0.530 0.000 1.858 89 A HA -0.197 4.096 4.320 -0.044 0.000 0.216 89 A C 2.190 179.939 177.584 0.275 0.000 1.190 89 A CA 2.442 54.723 52.037 0.406 0.000 0.617 89 A CB -1.237 17.896 19.000 0.222 0.000 0.827 89 A HN 0.695 nan 8.150 nan 0.000 0.443 90 S N -0.599 115.209 115.700 0.180 0.000 2.382 90 S HA -0.154 4.289 4.470 -0.044 0.000 0.228 90 S C 2.053 176.689 174.600 0.060 0.000 1.027 90 S CA 1.087 59.337 58.200 0.084 0.000 0.991 90 S CB -0.414 62.807 63.200 0.035 0.000 0.823 90 S HN 0.504 nan 8.310 nan 0.000 0.469 91 R N 0.359 120.898 120.500 0.065 0.000 2.062 91 R HA 0.121 4.435 4.340 -0.044 0.000 0.231 91 R C 2.026 178.358 176.300 0.053 0.000 1.136 91 R CA 1.257 57.322 56.100 -0.057 0.000 0.948 91 R CB -1.124 28.933 30.300 -0.404 0.000 0.845 91 R HN 0.507 nan 8.270 nan 0.000 0.430 92 F N 1.013 121.057 119.950 0.156 0.000 2.069 92 F HA -0.225 4.276 4.527 -0.044 0.000 0.298 92 F C 2.759 178.469 175.800 -0.150 0.000 1.113 92 F CA 1.728 59.774 58.000 0.076 0.000 1.214 92 F CB -0.479 38.683 39.000 0.270 0.000 0.978 92 F HN -0.025 nan 8.300 nan 0.000 0.474 93 R N 0.897 121.436 120.500 0.063 0.000 2.094 93 R HA -0.197 4.116 4.340 -0.044 0.000 0.239 93 R C 2.360 178.613 176.300 -0.078 0.000 1.137 93 R CA 2.307 58.363 56.100 -0.073 0.000 0.943 93 R CB -0.951 29.338 30.300 -0.019 0.000 0.850 93 R HN 0.328 nan 8.270 nan 0.000 0.433 94 S N -1.189 114.486 115.700 -0.041 0.000 2.446 94 S HA -0.033 4.410 4.470 -0.044 0.000 0.225 94 S C 2.086 176.651 174.600 -0.058 0.000 1.016 94 S CA 0.831 58.996 58.200 -0.058 0.000 0.943 94 S CB -0.371 62.801 63.200 -0.047 0.000 0.786 94 S HN 0.392 nan 8.310 nan 0.000 0.508 95 S N 2.068 117.758 115.700 -0.017 0.000 2.359 95 S HA -0.115 4.328 4.470 -0.044 0.000 0.223 95 S C 1.801 176.432 174.600 0.051 0.000 1.039 95 S CA 1.654 59.906 58.200 0.087 0.000 1.042 95 S CB -0.825 62.379 63.200 0.006 0.000 0.915 95 S HN 0.640 nan 8.310 nan 0.000 0.439 96 I N 1.731 122.266 120.570 -0.057 0.000 2.151 96 I HA -0.216 3.927 4.170 -0.044 0.000 0.243 96 I C 2.117 178.183 176.117 -0.086 0.000 1.080 96 I CA 1.734 62.986 61.300 -0.080 0.000 1.339 96 I CB -0.648 37.239 38.000 -0.188 0.000 1.039 96 I HN 0.289 nan 8.210 nan 0.000 0.409 97 D N 0.290 120.624 120.400 -0.110 0.000 2.228 97 D HA -0.178 4.435 4.640 -0.044 0.000 0.203 97 D C 2.135 178.318 176.300 -0.194 0.000 0.988 97 D CA 1.321 55.247 54.000 -0.123 0.000 0.864 97 D CB -0.077 40.657 40.800 -0.110 0.000 0.928 97 D HN 0.332 nan 8.370 nan 0.000 0.469 98 M N -1.361 118.043 119.600 -0.327 0.000 2.556 98 M HA 0.021 4.474 4.480 -0.044 0.000 0.264 98 M C 0.984 176.830 176.300 -0.757 0.000 1.163 98 M CA 0.877 55.770 55.300 -0.680 0.000 1.186 98 M CB 0.048 31.953 32.600 -1.160 0.000 1.321 98 M HN 0.056 nan 8.290 nan 0.000 0.485 99 Y N -0.167 120.115 120.300 -0.030 0.000 2.471 99 Y HA 0.522 5.045 4.550 -0.044 0.000 0.249 99 Y C 1.213 177.106 175.900 -0.011 0.000 1.116 99 Y CA 0.006 58.095 58.100 -0.019 0.000 1.240 99 Y CB -0.042 38.404 38.460 -0.024 0.000 1.251 99 Y HN 0.329 nan 8.280 nan 0.000 0.527 100 G N 0.996 109.833 108.800 0.062 0.000 2.746 100 G HA2 -0.190 3.743 3.960 -0.044 0.000 0.685 100 G HA3 -0.190 3.743 3.960 -0.044 0.000 0.685 100 G C -2.221 172.716 174.900 0.061 0.000 1.350 100 G CA -0.662 44.466 45.100 0.046 0.000 0.837 100 G HN -0.017 nan 8.290 nan 0.000 0.564 101 P HA -0.089 nan 4.420 nan 0.000 0.217 101 P C 1.483 178.866 177.300 0.138 0.000 1.148 101 P CA 1.491 64.645 63.100 0.091 0.000 0.828 101 P CB 0.027 31.799 31.700 0.120 0.000 0.783 102 N N -1.408 117.362 118.700 0.117 0.000 2.461 102 N HA -0.022 4.691 4.740 -0.044 0.000 0.188 102 N C 0.954 176.558 175.510 0.156 0.000 1.134 102 N CA 0.630 53.753 53.050 0.121 0.000 0.878 102 N CB -0.395 38.124 38.487 0.053 0.000 0.972 102 N HN 0.213 nan 8.380 nan 0.000 0.456 103 S N -1.326 114.451 115.700 0.128 0.000 2.634 103 S HA 0.219 4.663 4.470 -0.044 0.000 0.221 103 S C 0.436 175.072 174.600 0.059 0.000 0.952 103 S CA -0.368 57.877 58.200 0.076 0.000 0.930 103 S CB 0.254 63.496 63.200 0.070 0.000 0.780 103 S HN -0.143 nan 8.310 nan 0.000 0.498 104 V N 0.831 120.847 119.914 0.170 0.000 2.841 104 V HA 0.858 4.951 4.120 -0.044 0.000 0.310 104 V C -0.500 175.915 176.094 0.535 0.000 1.090 104 V CA -0.267 62.204 62.300 0.285 0.000 0.930 104 V CB 1.768 33.749 31.823 0.264 0.000 1.014 104 V HN 0.568 nan 8.190 nan 0.000 0.425 105 A N 4.242 127.454 122.820 0.653 0.000 2.587 105 A HA 0.833 5.126 4.320 -0.044 0.000 0.293 105 A C -1.883 175.883 177.584 0.303 0.000 1.087 105 A CA -0.572 51.745 52.037 0.466 0.000 0.692 105 A CB 1.989 21.115 19.000 0.209 0.000 1.291 105 A HN 0.998 nan 8.150 nan 0.000 0.407 106 W N 2.209 123.328 121.300 -0.303 0.000 2.471 106 W HA 0.573 5.206 4.660 -0.045 0.000 0.318 106 W C -2.469 174.019 176.519 -0.052 0.000 1.034 106 W CA -0.584 56.493 57.345 -0.446 0.000 1.224 106 W CB 1.470 30.334 29.460 -0.994 0.000 1.335 106 W HN 0.725 nan 8.180 nan 0.000 0.452 107 Y N 6.338 126.257 120.300 -0.635 0.000 2.478 107 Y HA 0.503 5.026 4.550 -0.045 0.000 0.329 107 Y C 0.275 175.742 175.900 -0.722 0.000 0.967 107 Y CA -0.246 57.593 58.100 -0.435 0.000 1.255 107 Y CB 0.502 38.892 38.460 -0.115 0.000 1.103 107 Y HN 0.453 nan 8.280 nan 0.000 0.497 108 G N 1.647 109.913 108.800 -0.890 0.000 2.890 108 G HA2 0.556 4.490 3.960 -0.044 0.000 0.189 108 G HA3 0.556 4.490 3.960 -0.044 0.000 0.189 108 G C -1.176 173.477 174.900 -0.412 0.000 1.342 108 G CA -0.683 44.088 45.100 -0.549 0.000 1.026 108 G HN 0.524 nan 8.290 nan 0.000 0.579 109 S N -2.798 112.848 115.700 -0.090 0.000 2.537 109 S HA 0.509 4.952 4.470 -0.044 0.000 0.271 109 S C 0.523 175.163 174.600 0.067 0.000 1.148 109 S CA 0.305 58.476 58.200 -0.048 0.000 0.868 109 S CB 1.299 64.498 63.200 -0.002 0.000 1.115 109 S HN 1.196 nan 8.310 nan 0.000 0.461 110 G N 1.240 110.085 108.800 0.075 0.000 3.181 110 G HA2 0.147 4.081 3.960 -0.044 0.000 0.219 110 G HA3 0.147 4.081 3.960 -0.044 0.000 0.219 110 G C 0.555 175.499 174.900 0.073 0.000 1.182 110 G CA 0.021 45.178 45.100 0.096 0.000 0.791 110 G HN 0.683 nan 8.290 nan 0.000 0.537 111 Q N -0.779 119.096 119.800 0.125 0.000 2.281 111 Q HA 0.158 4.471 4.340 -0.044 0.000 0.215 111 Q C 0.601 176.769 176.000 0.281 0.000 0.867 111 Q CA -0.349 55.547 55.803 0.155 0.000 0.940 111 Q CB 0.803 29.687 28.738 0.244 0.000 1.111 111 Q HN 0.385 nan 8.270 nan 0.000 0.513 112 C N 1.427 120.874 119.300 0.246 0.000 2.657 112 C HA 0.165 4.598 4.460 -0.044 0.000 0.404 112 C C 0.850 176.046 174.990 0.342 0.000 1.291 112 C CA -0.808 58.374 59.018 0.273 0.000 2.218 112 C CB -0.310 27.581 27.740 0.251 0.000 2.687 112 C HN 0.399 nan 8.230 nan 0.000 0.634 113 L N 2.413 123.792 121.223 0.260 0.000 2.461 113 L HA 0.075 4.388 4.340 -0.044 0.000 0.272 113 L C 1.775 178.752 176.870 0.178 0.000 1.197 113 L CA 0.183 55.140 54.840 0.195 0.000 0.836 113 L CB 0.188 42.264 42.059 0.027 0.000 1.105 113 L HN 0.848 nan 8.230 nan 0.000 0.477 114 T N 0.531 115.194 114.554 0.183 0.000 2.685 114 T HA -0.228 4.095 4.350 -0.044 0.000 0.268 114 T C 1.550 176.322 174.700 0.119 0.000 1.034 114 T CA 1.993 64.193 62.100 0.166 0.000 1.149 114 T CB -0.125 68.893 68.868 0.250 0.000 0.860 114 T HN 0.594 nan 8.240 nan 0.000 0.449 115 E N 0.887 121.154 120.200 0.113 0.000 2.072 115 E HA -0.073 4.251 4.350 -0.044 0.000 0.191 115 E C 2.294 178.894 176.600 -0.001 0.000 0.985 115 E CA 0.968 57.392 56.400 0.040 0.000 0.801 115 E CB -0.171 29.534 29.700 0.008 0.000 0.750 115 E HN 0.592 nan 8.360 nan 0.000 0.452 116 E N 0.393 120.609 120.200 0.027 0.000 2.023 116 E HA -0.195 4.129 4.350 -0.044 0.000 0.196 116 E C 2.205 178.788 176.600 -0.028 0.000 1.003 116 E CA 1.468 57.888 56.400 0.032 0.000 0.809 116 E CB -0.201 29.568 29.700 0.115 0.000 0.755 116 E HN 0.046 nan 8.360 nan 0.000 0.449 117 S N -0.036 115.678 115.700 0.023 0.000 2.383 117 S HA -0.209 4.234 4.470 -0.044 0.000 0.229 117 S C 1.722 176.209 174.600 -0.188 0.000 1.030 117 S CA 1.226 59.395 58.200 -0.050 0.000 1.002 117 S CB -0.363 62.864 63.200 0.046 0.000 0.829 117 S HN 0.354 nan 8.310 nan 0.000 0.467 118 Y N 1.834 121.968 120.300 -0.277 0.000 2.181 118 Y HA -0.163 4.360 4.550 -0.045 0.000 0.288 118 Y C 2.153 177.858 175.900 -0.327 0.000 1.146 118 Y CA 1.364 59.246 58.100 -0.363 0.000 1.164 118 Y CB -0.348 37.842 38.460 -0.450 0.000 0.982 118 Y HN 0.032 nan 8.280 nan 0.000 0.515 119 V N 0.445 120.289 119.914 -0.117 0.000 2.307 119 V HA -0.286 3.808 4.120 -0.044 0.000 0.245 119 V C 2.686 178.578 176.094 -0.336 0.000 1.045 119 V CA 1.742 63.941 62.300 -0.168 0.000 1.024 119 V CB -1.491 30.297 31.823 -0.058 0.000 0.651 119 V HN 0.570 nan 8.190 nan 0.000 0.449 120 A N 0.422 122.947 122.820 -0.491 0.000 1.908 120 A HA -0.306 3.987 4.320 -0.044 0.000 0.218 120 A C 2.060 179.291 177.584 -0.589 0.000 1.181 120 A CA 2.392 53.965 52.037 -0.774 0.000 0.627 120 A CB -0.912 16.894 19.000 -1.991 0.000 0.818 120 A HN 0.594 nan 8.150 nan 0.000 0.445 121 N N -0.242 118.120 118.700 -0.564 0.000 2.149 121 N HA -0.186 4.527 4.740 -0.044 0.000 0.188 121 N C 1.677 177.009 175.510 -0.297 0.000 1.019 121 N CA 1.994 54.838 53.050 -0.343 0.000 0.857 121 N CB -0.267 38.047 38.487 -0.288 0.000 0.997 121 N HN 0.597 nan 8.380 nan 0.000 0.426 122 K N -0.221 119.817 120.400 -0.602 0.000 2.103 122 K HA 0.022 4.316 4.320 -0.044 0.000 0.204 122 K C 1.948 178.177 176.600 -0.617 0.000 1.052 122 K CA 0.711 56.394 56.287 -1.007 0.000 0.945 122 K CB -0.053 31.605 32.500 -1.403 0.000 0.722 122 K HN 0.174 nan 8.250 nan 0.000 0.443 123 I N 0.372 120.666 120.570 -0.460 0.000 2.142 123 I HA -0.287 3.856 4.170 -0.044 0.000 0.240 123 I C 1.876 177.599 176.117 -0.657 0.000 1.078 123 I CA 1.414 62.374 61.300 -0.566 0.000 1.343 123 I CB -0.229 37.463 38.000 -0.513 0.000 1.046 123 I HN 0.081 nan 8.210 nan 0.000 0.405 124 F N 0.861 120.555 119.950 -0.426 0.000 2.113 124 F HA -0.133 4.367 4.527 -0.044 0.000 0.297 124 F C 2.474 178.267 175.800 -0.011 0.000 1.103 124 F CA 1.484 59.412 58.000 -0.120 0.000 1.248 124 F CB -0.471 38.577 39.000 0.080 0.000 0.999 124 F HN -0.140 nan 8.300 nan 0.000 0.475 125 K N -0.781 119.705 120.400 0.143 0.000 2.186 125 K HA 0.067 4.360 4.320 -0.044 0.000 0.202 125 K C 2.252 178.949 176.600 0.160 0.000 1.052 125 K CA 1.006 57.400 56.287 0.179 0.000 0.965 125 K CB -0.432 32.205 32.500 0.227 0.000 0.746 125 K HN 0.332 nan 8.250 nan 0.000 0.457 126 G N 0.150 108.982 108.800 0.053 0.000 2.576 126 G HA2 -0.024 3.909 3.960 -0.044 0.000 0.210 126 G HA3 -0.024 3.909 3.960 -0.044 0.000 0.210 126 G C 1.401 176.256 174.900 -0.075 0.000 1.143 126 G CA 0.474 45.599 45.100 0.042 0.000 0.819 126 G HN 0.334 nan 8.290 nan 0.000 0.534 127 G N 0.823 109.484 108.800 -0.231 0.000 2.496 127 G HA2 -0.017 3.917 3.960 -0.044 0.000 0.214 127 G HA3 -0.017 3.917 3.960 -0.044 0.000 0.214 127 G C 1.440 176.317 174.900 -0.038 0.000 1.234 127 G CA 0.707 45.645 45.100 -0.270 0.000 0.807 127 G HN 0.209 nan 8.290 nan 0.000 0.543 128 F N 0.970 120.851 119.950 -0.114 0.000 2.416 128 F HA 0.295 4.796 4.527 -0.044 0.000 0.296 128 F C 2.192 177.993 175.800 0.003 0.000 1.099 128 F CA 0.042 57.994 58.000 -0.080 0.000 1.427 128 F CB -0.521 38.393 39.000 -0.144 0.000 1.079 128 F HN 0.366 nan 8.300 nan 0.000 0.536 129 G N 0.781 109.709 108.800 0.213 0.000 2.204 129 G HA2 -0.191 3.743 3.960 -0.044 0.000 0.244 129 G HA3 -0.191 3.743 3.960 -0.044 0.000 0.244 129 G C 0.183 175.183 174.900 0.168 0.000 1.062 129 G CA 0.414 45.608 45.100 0.157 0.000 0.798 129 G HN 0.492 nan 8.290 nan 0.000 0.496 130 T N -1.405 113.285 114.554 0.228 0.000 2.893 130 T HA 0.583 4.906 4.350 -0.044 0.000 0.291 130 T C 0.961 175.800 174.700 0.232 0.000 1.028 130 T CA -0.115 62.119 62.100 0.224 0.000 0.995 130 T CB 0.946 69.992 68.868 0.296 0.000 1.051 130 T HN 0.180 nan 8.240 nan 0.000 0.470 131 N N 2.359 121.155 118.700 0.159 0.000 2.236 131 N HA 0.108 4.821 4.740 -0.044 0.000 0.196 131 N C -0.126 175.480 175.510 0.159 0.000 1.114 131 N CA -0.348 52.791 53.050 0.147 0.000 0.859 131 N CB 0.189 38.736 38.487 0.099 0.000 0.982 131 N HN 0.400 nan 8.380 nan 0.000 0.493 132 N N 1.505 120.316 118.700 0.186 0.000 2.874 132 N HA 0.010 4.724 4.740 -0.044 0.000 0.316 132 N C -1.147 174.509 175.510 0.244 0.000 1.205 132 N CA 0.435 53.618 53.050 0.222 0.000 1.180 132 N CB 0.042 38.693 38.487 0.272 0.000 1.450 132 N HN -0.008 nan 8.380 nan 0.000 0.528 133 V N 0.464 120.503 119.914 0.209 0.000 2.443 133 V HA 0.360 4.454 4.120 -0.044 0.000 0.293 133 V C 0.001 176.251 176.094 0.259 0.000 1.021 133 V CA -0.704 61.721 62.300 0.208 0.000 0.848 133 V CB 2.089 33.976 31.823 0.107 0.000 0.998 133 V HN 0.218 nan 8.190 nan 0.000 0.424 134 D N 1.848 122.436 120.400 0.314 0.000 3.225 134 D HA 0.905 5.518 4.640 -0.044 0.000 0.294 134 D C 0.037 176.474 176.300 0.227 0.000 1.306 134 D CA 0.630 54.815 54.000 0.307 0.000 1.019 134 D CB 2.150 43.170 40.800 0.367 0.000 1.344 134 D HN 0.910 nan 8.370 nan 0.000 0.615 135 G N -0.837 108.079 108.800 0.194 0.000 2.320 135 G HA2 0.161 4.095 3.960 -0.044 0.000 0.297 135 G HA3 0.161 4.095 3.960 -0.044 0.000 0.297 135 G C -0.437 174.439 174.900 -0.041 0.000 1.344 135 G CA 0.076 45.033 45.100 -0.239 0.000 0.851 135 G HN 0.476 nan 8.290 nan 0.000 0.567 136 N N -0.491 118.094 118.700 -0.192 0.000 2.459 136 N HA 0.056 4.769 4.740 -0.044 0.000 0.181 136 N C -0.722 174.829 175.510 0.068 0.000 1.046 136 N CA 1.033 54.087 53.050 0.007 0.000 0.904 136 N CB -0.794 37.658 38.487 -0.060 0.000 0.964 136 N HN 0.279 nan 8.380 nan 0.000 0.444 137 P HA -0.085 nan 4.420 nan 0.000 0.222 137 P C 1.338 178.728 177.300 0.149 0.000 1.147 137 P CA 0.946 64.120 63.100 0.123 0.000 0.790 137 P CB 0.021 31.805 31.700 0.139 0.000 0.780 138 R N 0.588 121.190 120.500 0.170 0.000 2.105 138 R HA -0.086 4.228 4.340 -0.044 0.000 0.239 138 R C 1.735 178.122 176.300 0.146 0.000 1.135 138 R CA 1.443 57.650 56.100 0.178 0.000 0.967 138 R CB -1.528 28.909 30.300 0.227 0.000 0.861 138 R HN 0.166 nan 8.270 nan 0.000 0.442 139 L N -1.048 120.269 121.223 0.157 0.000 2.610 139 L HA 0.044 4.357 4.340 -0.044 0.000 0.232 139 L C 1.820 178.788 176.870 0.164 0.000 1.149 139 L CA 0.088 55.042 54.840 0.189 0.000 0.872 139 L CB -0.041 42.135 42.059 0.195 0.000 0.992 139 L HN 0.347 nan 8.230 nan 0.000 0.447 140 C N -1.125 118.250 119.300 0.125 0.000 3.226 140 C HA 0.168 4.602 4.460 -0.044 0.000 0.173 140 C C 2.054 177.128 174.990 0.140 0.000 2.588 140 C CA -0.179 58.908 59.018 0.115 0.000 1.088 140 C CB 0.296 28.099 27.740 0.105 0.000 1.236 140 C HN 0.301 nan 8.230 nan 0.000 0.720 141 M N 1.821 121.514 119.600 0.155 0.000 2.541 141 M HA 0.207 4.660 4.480 -0.044 0.000 0.252 141 M C 2.050 178.463 176.300 0.188 0.000 1.125 141 M CA 1.086 56.494 55.300 0.181 0.000 1.091 141 M CB -1.683 31.034 32.600 0.194 0.000 1.420 141 M HN 0.569 nan 8.290 nan 0.000 0.486 142 A N 0.608 123.526 122.820 0.164 0.000 1.915 142 A HA -0.218 4.075 4.320 -0.044 0.000 0.220 142 A C 2.522 180.182 177.584 0.127 0.000 1.198 142 A CA 2.576 54.703 52.037 0.149 0.000 0.647 142 A CB -0.965 18.097 19.000 0.103 0.000 0.825 142 A HN 0.477 nan 8.150 nan 0.000 0.456 143 S N -0.707 115.055 115.700 0.103 0.000 2.399 143 S HA 0.017 4.461 4.470 -0.044 0.000 0.231 143 S C 2.208 176.890 174.600 0.137 0.000 1.022 143 S CA 1.138 59.388 58.200 0.083 0.000 0.983 143 S CB -0.384 62.849 63.200 0.055 0.000 0.803 143 S HN 0.841 nan 8.310 nan 0.000 0.480 144 A N 0.927 123.870 122.820 0.206 0.000 1.968 144 A HA 0.043 4.336 4.320 -0.044 0.000 0.217 144 A C 2.265 180.042 177.584 0.321 0.000 1.169 144 A CA 0.997 53.191 52.037 0.262 0.000 0.638 144 A CB -0.649 18.533 19.000 0.303 0.000 0.812 144 A HN 0.339 nan 8.150 nan 0.000 0.446 145 V N 0.096 120.198 119.914 0.313 0.000 2.295 145 V HA -0.191 3.903 4.120 -0.044 0.000 0.246 145 V C 2.819 179.092 176.094 0.298 0.000 1.049 145 V CA 2.005 64.510 62.300 0.342 0.000 1.024 145 V CB -1.551 30.455 31.823 0.304 0.000 0.648 145 V HN 0.570 nan 8.190 nan 0.000 0.447 146 G N 0.022 108.946 108.800 0.205 0.000 2.418 146 G HA2 -0.134 3.799 3.960 -0.044 0.000 0.217 146 G HA3 -0.134 3.799 3.960 -0.044 0.000 0.217 146 G C 1.631 176.613 174.900 0.137 0.000 1.158 146 G CA 0.969 46.153 45.100 0.140 0.000 0.771 146 G HN 0.585 nan 8.290 nan 0.000 0.545 147 G N 0.094 108.979 108.800 0.141 0.000 2.514 147 G HA2 -0.262 3.672 3.960 -0.044 0.000 0.217 147 G HA3 -0.262 3.672 3.960 -0.044 0.000 0.217 147 G C 1.641 176.759 174.900 0.363 0.000 1.198 147 G CA 1.121 46.319 45.100 0.162 0.000 0.780 147 G HN 0.383 nan 8.290 nan 0.000 0.565 148 Y N 0.569 121.149 120.300 0.466 0.000 2.181 148 Y HA -0.068 4.455 4.550 -0.046 0.000 0.288 148 Y C 3.111 179.224 175.900 0.356 0.000 1.146 148 Y CA 0.720 59.093 58.100 0.455 0.000 1.164 148 Y CB -0.681 37.989 38.460 0.349 0.000 0.982 148 Y HN 0.043 nan 8.280 nan 0.000 0.515 149 V N -0.392 119.784 119.914 0.438 0.000 2.295 149 V HA -0.302 3.792 4.120 -0.044 0.000 0.246 149 V C 2.421 178.667 176.094 0.253 0.000 1.049 149 V CA 2.441 64.933 62.300 0.319 0.000 1.024 149 V CB -1.352 30.635 31.823 0.272 0.000 0.648 149 V HN 0.603 nan 8.190 nan 0.000 0.447 150 T N -2.880 111.798 114.554 0.206 0.000 2.857 150 T HA -0.119 4.204 4.350 -0.044 0.000 0.266 150 T C 1.967 176.915 174.700 0.414 0.000 1.048 150 T CA 1.618 63.846 62.100 0.214 0.000 1.139 150 T CB -0.308 68.445 68.868 -0.191 0.000 0.874 150 T HN 0.379 nan 8.240 nan 0.000 0.455 151 S N 0.909 116.740 115.700 0.219 0.000 2.377 151 S HA 0.214 4.658 4.470 -0.044 0.000 0.223 151 S C 1.166 175.333 174.600 -0.722 0.000 1.030 151 S CA 0.802 58.878 58.200 -0.207 0.000 0.970 151 S CB -0.300 62.650 63.200 -0.416 0.000 0.830 151 S HN 0.592 nan 8.310 nan 0.000 0.473 152 F N -0.102 119.851 119.950 0.005 0.000 2.728 152 F HA 0.388 4.888 4.527 -0.045 0.000 0.314 152 F C 1.815 177.573 175.800 -0.070 0.000 1.094 152 F CA 0.152 58.067 58.000 -0.141 0.000 1.217 152 F CB 0.004 38.911 39.000 -0.155 0.000 1.056 152 F HN 0.286 nan 8.300 nan 0.000 0.577 153 G N 0.343 109.251 108.800 0.180 0.000 2.212 153 G HA2 -0.255 3.678 3.960 -0.044 0.000 0.266 153 G HA3 -0.255 3.678 3.960 -0.044 0.000 0.266 153 G C 0.326 175.367 174.900 0.234 0.000 0.978 153 G CA 0.281 45.491 45.100 0.184 0.000 0.632 153 G HN 0.201 nan 8.290 nan 0.000 0.537 154 K N 0.204 120.770 120.400 0.276 0.000 2.477 154 K HA 0.474 4.768 4.320 -0.044 0.000 0.255 154 K C -0.905 175.869 176.600 0.289 0.000 0.952 154 K CA -0.919 55.541 56.287 0.290 0.000 0.826 154 K CB 1.982 34.661 32.500 0.298 0.000 1.331 154 K HN 0.109 nan 8.250 nan 0.000 0.437 155 D N 1.793 122.363 120.400 0.283 0.000 2.358 155 D HA 0.164 4.777 4.640 -0.044 0.000 0.244 155 D C -0.560 175.743 176.300 0.004 0.000 1.163 155 D CA 1.052 55.212 54.000 0.268 0.000 0.945 155 D CB 0.604 41.637 40.800 0.388 0.000 1.152 155 D HN 0.353 nan 8.370 nan 0.000 0.451 156 E N -0.776 119.314 120.200 -0.184 0.000 8.269 156 E HA -0.088 4.236 4.350 -0.044 0.000 0.479 156 E C -2.539 173.381 176.600 -1.133 0.000 1.009 156 E CA -0.381 55.763 56.400 -0.427 0.000 1.890 156 E CB -1.568 28.049 29.700 -0.139 0.000 0.983 156 E HN 0.328 nan 8.360 nan 0.000 0.262 157 P HA 0.095 nan 4.420 nan 0.000 0.270 157 P C 1.186 178.050 177.300 -0.728 0.000 1.223 157 P CA -0.125 62.419 63.100 -0.927 0.000 0.785 157 P CB 0.270 31.381 31.700 -0.982 0.000 0.923 158 M N -0.445 118.828 119.600 -0.545 0.000 2.509 158 M HA 0.290 4.743 4.480 -0.044 0.000 0.250 158 M C 0.561 176.661 176.300 -0.334 0.000 1.132 158 M CA 0.717 55.715 55.300 -0.504 0.000 1.080 158 M CB -0.983 31.398 32.600 -0.365 0.000 1.408 158 M HN 0.226 nan 8.290 nan 0.000 0.484 159 G N -0.032 108.660 108.800 -0.181 0.000 3.107 159 G HA2 0.623 4.556 3.960 -0.044 0.000 0.232 159 G HA3 0.623 4.556 3.960 -0.044 0.000 0.232 159 G C -1.413 173.530 174.900 0.071 0.000 1.339 159 G CA -0.287 44.787 45.100 -0.044 0.000 1.033 159 G HN 0.225 nan 8.290 nan 0.000 0.567 160 T N -2.203 112.381 114.554 0.050 0.000 2.816 160 T HA 0.385 4.709 4.350 -0.044 0.000 0.299 160 T C 0.086 174.621 174.700 -0.275 0.000 1.230 160 T CA -0.355 61.680 62.100 -0.109 0.000 1.007 160 T CB 1.145 69.923 68.868 -0.150 0.000 1.289 160 T HN 0.269 nan 8.240 nan 0.000 0.508 161 Y N 0.716 120.832 120.300 -0.306 0.000 2.421 161 Y HA 0.121 4.644 4.550 -0.045 0.000 0.292 161 Y C 2.545 178.321 175.900 -0.206 0.000 1.136 161 Y CA 0.800 58.676 58.100 -0.374 0.000 1.255 161 Y CB -1.071 37.193 38.460 -0.327 0.000 0.991 161 Y HN 0.703 nan 8.280 nan 0.000 0.552 162 A N 0.069 122.889 122.820 -0.000 0.000 2.024 162 A HA -0.187 4.106 4.320 -0.044 0.000 0.220 162 A C 1.928 179.507 177.584 -0.009 0.000 1.164 162 A CA 1.757 53.796 52.037 0.003 0.000 0.643 162 A CB -0.614 18.380 19.000 -0.010 0.000 0.806 162 A HN 0.327 nan 8.150 nan 0.000 0.451 163 D N -0.020 120.358 120.400 -0.037 0.000 2.315 163 D HA -0.136 4.477 4.640 -0.044 0.000 0.211 163 D C 1.650 177.954 176.300 0.006 0.000 0.977 163 D CA 0.991 54.971 54.000 -0.033 0.000 0.894 163 D CB -0.235 40.536 40.800 -0.050 0.000 0.910 163 D HN 0.600 nan 8.370 nan 0.000 0.490 164 I N 0.979 121.577 120.570 0.047 0.000 2.394 164 I HA -0.200 3.943 4.170 -0.044 0.000 0.251 164 I C 1.341 177.584 176.117 0.210 0.000 1.136 164 I CA 0.839 62.262 61.300 0.204 0.000 1.425 164 I CB -0.053 38.006 38.000 0.098 0.000 1.079 164 I HN -0.207 nan 8.210 nan 0.000 0.425 165 D N 0.601 121.052 120.400 0.086 0.000 2.378 165 D HA -0.104 4.509 4.640 -0.044 0.000 0.227 165 D C 1.509 177.836 176.300 0.046 0.000 1.012 165 D CA 0.814 54.851 54.000 0.062 0.000 0.905 165 D CB 0.082 40.899 40.800 0.028 0.000 0.895 165 D HN 0.526 nan 8.370 nan 0.000 0.532 166 Q N -0.896 118.920 119.800 0.027 0.000 2.089 166 Q HA 0.298 4.612 4.340 -0.044 0.000 0.227 166 Q C 0.270 176.224 176.000 -0.076 0.000 0.774 166 Q CA -0.189 55.605 55.803 -0.016 0.000 0.960 166 Q CB 1.133 29.859 28.738 -0.019 0.000 1.179 166 Q HN 0.057 nan 8.270 nan 0.000 0.460 167 A N 1.264 123.990 122.820 -0.157 0.000 2.498 167 A HA 0.205 4.499 4.320 -0.044 0.000 0.239 167 A C 1.084 178.492 177.584 -0.294 0.000 1.068 167 A CA 0.682 52.483 52.037 -0.394 0.000 0.766 167 A CB 0.203 18.598 19.000 -1.008 0.000 1.003 167 A HN 0.317 nan 8.150 nan 0.000 0.497 168 T N -1.684 112.726 114.554 -0.240 0.000 3.001 168 T HA 0.231 4.555 4.350 -0.044 0.000 0.251 168 T C 0.325 174.955 174.700 -0.116 0.000 1.040 168 T CA 0.425 62.456 62.100 -0.115 0.000 0.985 168 T CB -0.521 68.312 68.868 -0.059 0.000 1.011 168 T HN 0.763 nan 8.240 nan 0.000 0.509 169 C N 1.445 120.594 119.300 -0.251 0.000 2.441 169 C HA 0.800 5.234 4.460 -0.044 0.000 0.318 169 C C -1.729 173.056 174.990 -0.341 0.000 1.222 169 C CA -1.366 57.554 59.018 -0.163 0.000 1.474 169 C CB -0.148 27.518 27.740 -0.124 0.000 2.125 169 C HN 0.459 nan 8.230 nan 0.000 0.479 170 F N 4.992 125.008 119.950 0.111 0.000 2.449 170 F HA 0.494 4.995 4.527 -0.042 0.000 0.342 170 F C -0.264 175.716 175.800 0.299 0.000 1.127 170 F CA -0.623 57.479 58.000 0.171 0.000 0.975 170 F CB 1.340 40.414 39.000 0.123 0.000 1.146 170 F HN 0.575 nan 8.300 nan 0.000 0.444 171 F N 5.845 126.011 119.950 0.361 0.000 2.291 171 F HA 0.561 5.064 4.527 -0.041 0.000 0.368 171 F C -0.648 175.404 175.800 0.420 0.000 1.085 171 F CA -1.306 56.933 58.000 0.399 0.000 1.165 171 F CB 0.104 39.402 39.000 0.497 0.000 1.429 171 F HN 0.257 nan 8.300 nan 0.000 0.503 172 I N 7.747 128.367 120.570 0.084 0.000 2.291 172 I HA 0.335 4.478 4.170 -0.044 0.000 0.290 172 I C -0.350 175.689 176.117 -0.129 0.000 1.050 172 I CA -0.233 61.101 61.300 0.057 0.000 1.245 172 I CB 0.919 38.991 38.000 0.120 0.000 1.405 172 I HN 0.502 nan 8.210 nan 0.000 0.478 173 I N 5.214 125.735 120.570 -0.081 0.000 2.545 173 I HA 0.585 4.729 4.170 -0.044 0.000 0.292 173 I C 0.888 177.085 176.117 0.135 0.000 1.040 173 I CA -0.226 61.025 61.300 -0.081 0.000 1.068 173 I CB 1.677 39.517 38.000 -0.267 0.000 1.251 173 I HN 0.743 nan 8.210 nan 0.000 0.424 174 G N 4.589 113.470 108.800 0.136 0.000 2.323 174 G HA2 -0.233 3.700 3.960 -0.044 0.000 0.292 174 G HA3 -0.233 3.700 3.960 -0.044 0.000 0.292 174 G C -0.128 174.868 174.900 0.161 0.000 1.040 174 G CA 0.714 45.912 45.100 0.164 0.000 0.942 174 G HN 0.922 nan 8.290 nan 0.000 0.506 175 S N -0.824 114.947 115.700 0.119 0.000 2.649 175 S HA 0.503 4.947 4.470 -0.044 0.000 0.274 175 S C -0.689 173.943 174.600 0.054 0.000 1.176 175 S CA -0.587 57.681 58.200 0.113 0.000 0.988 175 S CB 1.143 64.423 63.200 0.133 0.000 1.071 175 S HN 0.505 nan 8.310 nan 0.000 0.478 176 N N 3.598 122.320 118.700 0.037 0.000 2.949 176 N HA 0.302 5.015 4.740 -0.044 0.000 0.243 176 N C 0.983 176.453 175.510 -0.066 0.000 1.113 176 N CA -0.194 52.828 53.050 -0.046 0.000 0.980 176 N CB 0.565 39.022 38.487 -0.049 0.000 1.256 176 N HN 0.640 nan 8.380 nan 0.000 0.508 177 T N -0.756 113.750 114.554 -0.079 0.000 2.857 177 T HA -0.130 4.194 4.350 -0.044 0.000 0.266 177 T C 1.865 176.478 174.700 -0.145 0.000 1.048 177 T CA 1.052 63.164 62.100 0.020 0.000 1.139 177 T CB -0.196 68.759 68.868 0.144 0.000 0.874 177 T HN 0.442 nan 8.240 nan 0.000 0.455 178 S N 1.076 116.366 115.700 -0.684 0.000 2.389 178 S HA -0.226 4.217 4.470 -0.044 0.000 0.231 178 S C 1.953 176.358 174.600 -0.325 0.000 1.052 178 S CA 1.649 59.310 58.200 -0.898 0.000 1.053 178 S CB -0.251 62.253 63.200 -1.160 0.000 0.886 178 S HN 0.624 nan 8.310 nan 0.000 0.456 179 E N -0.810 119.248 120.200 -0.237 0.000 2.340 179 E HA 0.259 4.583 4.350 -0.044 0.000 0.198 179 E C 2.033 178.555 176.600 -0.130 0.000 0.961 179 E CA 0.544 56.849 56.400 -0.159 0.000 0.905 179 E CB 0.056 29.673 29.700 -0.138 0.000 0.884 179 E HN 0.549 nan 8.360 nan 0.000 0.491 180 A N 0.629 123.385 122.820 -0.106 0.000 1.997 180 A HA 0.034 4.327 4.320 -0.044 0.000 0.212 180 A C 0.523 177.894 177.584 -0.356 0.000 1.178 180 A CA 0.667 52.602 52.037 -0.169 0.000 0.698 180 A CB -0.039 18.924 19.000 -0.061 0.000 0.842 180 A HN 0.123 nan 8.150 nan 0.000 0.458 181 H N -1.495 117.580 119.070 0.008 0.000 2.511 181 H HA 0.277 4.807 4.556 -0.044 0.000 0.228 181 H C -2.305 173.040 175.328 0.029 0.000 1.424 181 H CA -1.253 54.810 56.048 0.026 0.000 1.321 181 H CB 0.834 30.608 29.762 0.020 0.000 1.720 181 H HN 0.226 nan 8.280 nan 0.000 0.512 182 P HA -0.172 nan 4.420 nan 0.000 0.215 182 P C 1.430 178.790 177.300 0.100 0.000 1.153 182 P CA 0.865 64.011 63.100 0.077 0.000 0.853 182 P CB 0.473 32.179 31.700 0.010 0.000 0.788 183 V N -0.812 119.135 119.914 0.054 0.000 2.809 183 V HA -0.113 3.980 4.120 -0.044 0.000 0.256 183 V C 2.269 178.354 176.094 -0.015 0.000 1.080 183 V CA 1.064 63.375 62.300 0.018 0.000 1.102 183 V CB -0.990 30.836 31.823 0.006 0.000 0.705 183 V HN 0.071 nan 8.190 nan 0.000 0.475 184 L N -1.180 120.036 121.223 -0.012 0.000 2.209 184 L HA 0.015 4.329 4.340 -0.044 0.000 0.207 184 L C 2.177 179.012 176.870 -0.058 0.000 1.094 184 L CA 1.135 55.909 54.840 -0.111 0.000 0.790 184 L CB -0.256 41.666 42.059 -0.229 0.000 0.932 184 L HN 0.309 nan 8.230 nan 0.000 0.447 185 F N 1.229 121.119 119.950 -0.100 0.000 2.216 185 F HA -0.225 4.275 4.527 -0.045 0.000 0.300 185 F C 2.581 178.306 175.800 -0.125 0.000 1.085 185 F CA 1.885 59.818 58.000 -0.113 0.000 1.326 185 F CB -0.171 38.786 39.000 -0.072 0.000 1.027 185 F HN 0.114 nan 8.300 nan 0.000 0.497 186 R N 0.356 120.762 120.500 -0.157 0.000 2.115 186 R HA -0.066 4.248 4.340 -0.044 0.000 0.226 186 R C 2.379 178.536 176.300 -0.239 0.000 1.100 186 R CA 1.431 57.399 56.100 -0.219 0.000 0.980 186 R CB -0.662 29.593 30.300 -0.075 0.000 0.875 186 R HN 0.234 nan 8.270 nan 0.000 0.445 187 R N 0.324 120.707 120.500 -0.196 0.000 2.075 187 R HA -0.017 4.296 4.340 -0.044 0.000 0.232 187 R C 2.092 178.247 176.300 -0.242 0.000 1.126 187 R CA 1.863 57.860 56.100 -0.173 0.000 0.963 187 R CB -0.263 29.957 30.300 -0.132 0.000 0.858 187 R HN 0.321 nan 8.270 nan 0.000 0.435 188 I N 0.320 120.661 120.570 -0.382 0.000 2.142 188 I HA -0.263 3.880 4.170 -0.044 0.000 0.240 188 I C 2.584 178.390 176.117 -0.518 0.000 1.078 188 I CA 1.369 62.312 61.300 -0.596 0.000 1.343 188 I CB -0.483 37.056 38.000 -0.768 0.000 1.046 188 I HN 0.235 nan 8.210 nan 0.000 0.405 189 A N 0.943 123.409 122.820 -0.589 0.000 1.883 189 A HA -0.273 4.021 4.320 -0.044 0.000 0.217 189 A C 2.421 179.850 177.584 -0.259 0.000 1.186 189 A CA 2.074 53.834 52.037 -0.461 0.000 0.624 189 A CB -0.751 17.898 19.000 -0.585 0.000 0.822 189 A HN 0.381 nan 8.150 nan 0.000 0.444 190 R N -0.619 119.749 120.500 -0.220 0.000 2.105 190 R HA -0.223 4.090 4.340 -0.044 0.000 0.239 190 R C 2.298 178.547 176.300 -0.086 0.000 1.135 190 R CA 1.946 57.969 56.100 -0.128 0.000 0.967 190 R CB -0.224 30.014 30.300 -0.103 0.000 0.861 190 R HN 0.426 nan 8.270 nan 0.000 0.442 191 R N 1.182 121.629 120.500 -0.088 0.000 2.070 191 R HA -0.121 4.192 4.340 -0.044 0.000 0.233 191 R C 1.976 178.284 176.300 0.014 0.000 1.137 191 R CA 2.229 58.327 56.100 -0.005 0.000 0.945 191 R CB -0.443 29.902 30.300 0.074 0.000 0.845 191 R HN 0.192 nan 8.270 nan 0.000 0.430 192 K N -0.125 120.264 120.400 -0.018 0.000 2.281 192 K HA -0.183 4.110 4.320 -0.044 0.000 0.203 192 K C 2.066 178.659 176.600 -0.012 0.000 1.046 192 K CA 1.707 57.995 56.287 0.002 0.000 0.938 192 K CB -0.035 32.445 32.500 -0.033 0.000 0.737 192 K HN 0.407 nan 8.250 nan 0.000 0.458 193 Q N 0.114 119.892 119.800 -0.036 0.000 2.204 193 Q HA -0.079 4.234 4.340 -0.044 0.000 0.198 193 Q C 1.950 177.940 176.000 -0.017 0.000 0.946 193 Q CA 1.131 56.915 55.803 -0.031 0.000 0.859 193 Q CB 0.256 28.963 28.738 -0.051 0.000 0.946 193 Q HN 0.311 nan 8.270 nan 0.000 0.474 194 V N -0.884 119.022 119.914 -0.014 0.000 2.515 194 V HA -0.030 4.063 4.120 -0.044 0.000 0.250 194 V C 0.438 176.535 176.094 0.005 0.000 1.058 194 V CA 1.500 63.797 62.300 -0.005 0.000 1.064 194 V CB 0.009 31.828 31.823 -0.005 0.000 0.675 194 V HN 0.197 nan 8.190 nan 0.000 0.461 195 E N 0.757 120.965 120.200 0.014 0.000 2.518 195 E HA 0.439 4.763 4.350 -0.044 0.000 0.240 195 E C -2.252 174.366 176.600 0.029 0.000 0.996 195 E CA -2.666 53.747 56.400 0.022 0.000 0.768 195 E CB 1.691 31.408 29.700 0.029 0.000 1.329 195 E HN 0.268 nan 8.360 nan 0.000 0.408 196 P HA 0.043 nan 4.420 nan 0.000 0.226 196 P C 1.120 178.442 177.300 0.037 0.000 1.153 196 P CA 0.811 63.927 63.100 0.026 0.000 0.777 196 P CB 0.416 32.127 31.700 0.019 0.000 0.794 197 G N -0.099 108.722 108.800 0.036 0.000 2.509 197 G HA2 -0.108 3.826 3.960 -0.044 0.000 0.218 197 G HA3 -0.108 3.826 3.960 -0.044 0.000 0.218 197 G C 0.489 175.421 174.900 0.052 0.000 1.124 197 G CA -0.016 45.108 45.100 0.040 0.000 0.776 197 G HN 0.170 nan 8.290 nan 0.000 0.547 198 V N 0.848 120.802 119.914 0.065 0.000 2.584 198 V HA 0.049 4.142 4.120 -0.044 0.000 0.303 198 V C 0.401 176.569 176.094 0.124 0.000 1.035 198 V CA 0.566 62.926 62.300 0.101 0.000 1.172 198 V CB 0.626 32.540 31.823 0.152 0.000 0.896 198 V HN 0.263 nan 8.190 nan 0.000 0.486 199 K N 5.506 125.986 120.400 0.135 0.000 2.138 199 K HA 0.634 4.928 4.320 -0.044 0.000 0.263 199 K C -0.782 175.958 176.600 0.233 0.000 0.965 199 K CA -0.527 55.853 56.287 0.155 0.000 0.868 199 K CB 1.527 34.106 32.500 0.131 0.000 1.083 199 K HN 0.460 nan 8.250 nan 0.000 0.443 200 I N 4.908 125.613 120.570 0.224 0.000 2.447 200 I HA 0.317 4.461 4.170 -0.044 0.000 0.287 200 I C -0.527 175.738 176.117 0.247 0.000 1.023 200 I CA -0.603 60.856 61.300 0.264 0.000 1.083 200 I CB 1.464 39.573 38.000 0.182 0.000 1.245 200 I HN 0.489 nan 8.210 nan 0.000 0.434 201 I N 6.679 127.437 120.570 0.312 0.000 2.330 201 I HA 0.352 4.495 4.170 -0.044 0.000 0.289 201 I C -0.063 176.185 176.117 0.218 0.000 1.001 201 I CA -0.769 60.721 61.300 0.317 0.000 1.193 201 I CB 1.776 40.097 38.000 0.535 0.000 1.345 201 I HN 0.108 nan 8.210 nan 0.000 0.461 202 V N 5.853 125.856 119.914 0.150 0.000 2.350 202 V HA 0.493 4.586 4.120 -0.044 0.000 0.276 202 V C 0.579 176.677 176.094 0.006 0.000 1.028 202 V CA -0.480 61.862 62.300 0.070 0.000 0.860 202 V CB 1.477 33.337 31.823 0.062 0.000 0.990 202 V HN 0.864 nan 8.190 nan 0.000 0.453 203 A N 4.298 127.025 122.820 -0.155 0.000 2.316 203 A HA 0.715 5.008 4.320 -0.044 0.000 0.324 203 A C -0.536 176.811 177.584 -0.394 0.000 1.375 203 A CA -0.261 51.526 52.037 -0.416 0.000 0.882 203 A CB 0.225 19.040 19.000 -0.307 0.000 1.152 203 A HN 0.746 nan 8.150 nan 0.000 0.512 204 D N 3.423 123.537 120.400 -0.477 0.000 2.871 204 D HA 0.288 4.901 4.640 -0.044 0.000 0.209 204 D C -2.557 173.694 176.300 -0.082 0.000 1.292 204 D CA -1.174 52.749 54.000 -0.128 0.000 0.869 204 D CB 2.334 43.138 40.800 0.007 0.000 1.663 204 D HN 0.078 nan 8.370 nan 0.000 0.557 205 P HA -0.054 nan 4.420 nan 0.000 0.219 205 P C -0.013 177.344 177.300 0.095 0.000 1.146 205 P CA 1.004 64.139 63.100 0.058 0.000 0.808 205 P CB 0.285 32.045 31.700 0.100 0.000 0.779 206 R N -0.176 120.387 120.500 0.105 0.000 2.428 206 R HA 0.376 4.689 4.340 -0.044 0.000 0.294 206 R C 0.414 176.733 176.300 0.032 0.000 1.000 206 R CA -0.721 55.430 56.100 0.085 0.000 0.960 206 R CB 0.999 31.336 30.300 0.061 0.000 1.076 206 R HN -0.110 nan 8.270 nan 0.000 0.475 207 R N 2.063 122.552 120.500 -0.018 0.000 2.408 207 R HA 0.096 4.409 4.340 -0.044 0.000 0.308 207 R C -0.452 175.735 176.300 -0.189 0.000 1.210 207 R CA -0.074 55.882 56.100 -0.240 0.000 1.115 207 R CB 0.227 30.482 30.300 -0.075 0.000 1.127 207 R HN 0.751 nan 8.270 nan 0.000 0.523 208 T N -1.228 113.185 114.554 -0.236 0.000 2.937 208 T HA 0.117 4.440 4.350 -0.044 0.000 0.283 208 T C 1.059 175.644 174.700 -0.191 0.000 1.012 208 T CA -0.879 61.121 62.100 -0.167 0.000 0.997 208 T CB 1.376 70.155 68.868 -0.148 0.000 1.136 208 T HN 0.475 nan 8.240 nan 0.000 0.551 209 N N -0.227 118.358 118.700 -0.191 0.000 2.443 209 N HA -0.125 4.588 4.740 -0.044 0.000 0.184 209 N C 1.248 176.601 175.510 -0.262 0.000 1.037 209 N CA 1.107 54.040 53.050 -0.195 0.000 0.896 209 N CB -0.227 38.145 38.487 -0.191 0.000 0.959 209 N HN 0.671 nan 8.380 nan 0.000 0.442 210 T N -0.550 113.785 114.554 -0.366 0.000 2.867 210 T HA -0.112 4.211 4.350 -0.044 0.000 0.268 210 T C 1.998 176.686 174.700 -0.020 0.000 1.057 210 T CA 1.462 63.365 62.100 -0.328 0.000 1.136 210 T CB -0.228 68.470 68.868 -0.283 0.000 0.874 210 T HN 0.421 nan 8.240 nan 0.000 0.466 211 S N 0.959 116.588 115.700 -0.118 0.000 2.515 211 S HA 0.048 4.491 4.470 -0.044 0.000 0.231 211 S C 1.861 176.446 174.600 -0.024 0.000 0.987 211 S CA 0.347 58.478 58.200 -0.113 0.000 0.936 211 S CB -0.203 62.763 63.200 -0.389 0.000 0.766 211 S HN 0.165 nan 8.310 nan 0.000 0.528 212 R N 1.258 121.763 120.500 0.008 0.000 2.299 212 R HA 0.359 4.672 4.340 -0.044 0.000 0.197 212 R C 1.695 178.045 176.300 0.082 0.000 0.971 212 R CA 0.761 56.883 56.100 0.037 0.000 1.030 212 R CB -0.437 29.878 30.300 0.025 0.000 0.932 212 R HN 0.846 nan 8.270 nan 0.000 0.477 213 I N -4.003 116.644 120.570 0.128 0.000 4.018 213 I HA 0.454 4.597 4.170 -0.044 0.000 0.337 213 I C 0.370 176.530 176.117 0.071 0.000 1.327 213 I CA -0.542 60.805 61.300 0.078 0.000 1.100 213 I CB 0.446 38.456 38.000 0.018 0.000 1.025 213 I HN -0.171 nan 8.210 nan 0.000 0.396 214 A N 1.569 124.442 122.820 0.089 0.000 2.388 214 A HA 0.221 4.515 4.320 -0.044 0.000 0.257 214 A C 0.669 178.315 177.584 0.103 0.000 1.095 214 A CA -0.208 51.892 52.037 0.106 0.000 0.791 214 A CB 0.195 19.265 19.000 0.115 0.000 1.029 214 A HN 0.401 nan 8.150 nan 0.000 0.489 215 D N 0.710 121.182 120.400 0.120 0.000 2.289 215 D HA 0.021 4.634 4.640 -0.044 0.000 0.207 215 D C 0.233 176.607 176.300 0.125 0.000 0.966 215 D CA 1.152 55.220 54.000 0.114 0.000 0.868 215 D CB 0.204 41.075 40.800 0.118 0.000 0.943 215 D HN 0.590 nan 8.370 nan 0.000 0.514 216 M N 0.638 120.328 119.600 0.149 0.000 2.238 216 M HA 0.105 4.558 4.480 -0.044 0.000 0.278 216 M C -1.784 174.618 176.300 0.170 0.000 1.040 216 M CA -0.479 54.911 55.300 0.151 0.000 0.969 216 M CB 2.892 35.596 32.600 0.173 0.000 1.694 216 M HN -0.167 nan 8.290 nan 0.000 0.472 217 H N 5.368 124.452 119.070 0.023 0.000 2.661 217 H HA 0.457 4.987 4.556 -0.044 0.000 0.290 217 H C -1.507 173.764 175.328 -0.096 0.000 1.082 217 H CA -0.601 55.423 56.048 -0.039 0.000 1.234 217 H CB 0.972 30.709 29.762 -0.041 0.000 1.387 217 H HN 0.546 nan 8.280 nan 0.000 0.476 218 V N 5.435 125.118 119.914 -0.385 0.000 2.352 218 V HA 0.124 4.217 4.120 -0.044 0.000 0.253 218 V C 0.955 176.457 176.094 -0.986 0.000 1.083 218 V CA 0.009 61.946 62.300 -0.605 0.000 0.993 218 V CB 0.158 31.608 31.823 -0.623 0.000 1.111 218 V HN 0.833 nan 8.190 nan 0.000 0.490 219 A N 6.810 129.119 122.820 -0.853 0.000 3.215 219 A HA 0.559 4.852 4.320 -0.044 0.000 0.269 219 A C 0.230 177.631 177.584 -0.305 0.000 1.517 219 A CA -0.555 51.104 52.037 -0.630 0.000 1.221 219 A CB -0.755 17.981 19.000 -0.439 0.000 1.160 219 A HN 0.686 nan 8.150 nan 0.000 0.620 220 F N -0.800 118.999 119.950 -0.251 0.000 2.496 220 F HA 0.422 4.921 4.527 -0.045 0.000 0.344 220 F C 0.729 176.437 175.800 -0.153 0.000 1.155 220 F CA -1.920 55.959 58.000 -0.201 0.000 1.302 220 F CB 0.215 39.050 39.000 -0.274 0.000 1.159 220 F HN 0.457 nan 8.300 nan 0.000 0.595 221 R N 2.984 123.561 120.500 0.130 0.000 2.537 221 R HA 0.105 4.418 4.340 -0.044 0.000 0.281 221 R C -2.538 173.631 176.300 -0.219 0.000 0.988 221 R CA -1.037 55.039 56.100 -0.039 0.000 1.077 221 R CB -0.260 30.047 30.300 0.013 0.000 0.932 221 R HN 0.411 nan 8.270 nan 0.000 0.409 222 P HA -0.039 nan 4.420 nan 0.000 0.261 222 P C 0.272 177.299 177.300 -0.455 0.000 1.173 222 P CA 1.448 64.222 63.100 -0.543 0.000 0.760 222 P CB 0.706 31.885 31.700 -0.867 0.000 0.783 223 G N 2.375 111.005 108.800 -0.285 0.000 2.195 223 G HA2 -0.264 3.669 3.960 -0.044 0.000 0.246 223 G HA3 -0.264 3.669 3.960 -0.044 0.000 0.246 223 G C 0.725 175.517 174.900 -0.180 0.000 0.984 223 G CA 0.442 45.437 45.100 -0.176 0.000 0.633 223 G HN 0.661 nan 8.290 nan 0.000 0.525 224 T N -0.773 113.613 114.554 -0.280 0.000 3.145 224 T HA 0.341 4.664 4.350 -0.044 0.000 0.255 224 T C 1.553 176.042 174.700 -0.353 0.000 1.039 224 T CA 1.102 63.071 62.100 -0.218 0.000 0.928 224 T CB 0.139 68.939 68.868 -0.114 0.000 1.029 224 T HN 0.341 nan 8.240 nan 0.000 0.554 225 D N 1.637 121.666 120.400 -0.619 0.000 2.219 225 D HA -0.045 4.569 4.640 -0.044 0.000 0.205 225 D C 1.690 177.902 176.300 -0.146 0.000 0.970 225 D CA 0.328 53.967 54.000 -0.603 0.000 0.851 225 D CB -0.532 39.808 40.800 -0.767 0.000 0.943 225 D HN 0.372 nan 8.370 nan 0.000 0.488 226 L N 0.657 121.794 121.223 -0.144 0.000 2.056 226 L HA 0.030 4.343 4.340 -0.044 0.000 0.207 226 L C 2.656 179.447 176.870 -0.132 0.000 1.078 226 L CA 1.557 56.311 54.840 -0.144 0.000 0.749 226 L CB -0.733 41.279 42.059 -0.077 0.000 0.901 226 L HN 0.126 nan 8.230 nan 0.000 0.433 227 A N -0.814 122.017 122.820 0.018 0.000 1.877 227 A HA -0.264 4.029 4.320 -0.044 0.000 0.216 227 A C 2.270 179.920 177.584 0.109 0.000 1.186 227 A CA 1.600 53.723 52.037 0.143 0.000 0.620 227 A CB -1.042 18.095 19.000 0.229 0.000 0.822 227 A HN 0.365 nan 8.150 nan 0.000 0.443 228 F N 0.324 120.258 119.950 -0.026 0.000 2.087 228 F HA -0.263 4.240 4.527 -0.041 0.000 0.299 228 F C 2.372 178.163 175.800 -0.014 0.000 1.100 228 F CA 2.415 60.426 58.000 0.018 0.000 1.226 228 F CB -0.203 38.862 39.000 0.108 0.000 0.983 228 F HN 0.162 nan 8.300 nan 0.000 0.479 229 M N -1.438 118.180 119.600 0.030 0.000 2.349 229 M HA -0.160 4.294 4.480 -0.044 0.000 0.266 229 M C 2.048 178.213 176.300 -0.224 0.000 1.076 229 M CA 0.800 56.024 55.300 -0.127 0.000 1.126 229 M CB -0.587 31.969 32.600 -0.074 0.000 1.392 229 M HN 0.159 nan 8.290 nan 0.000 0.440 230 H N -0.865 118.065 119.070 -0.232 0.000 2.357 230 H HA -0.020 4.509 4.556 -0.045 0.000 0.301 230 H C 2.434 177.631 175.328 -0.218 0.000 1.082 230 H CA 1.334 57.189 56.048 -0.321 0.000 1.342 230 H CB -0.301 28.934 29.762 -0.878 0.000 1.389 230 H HN 0.250 nan 8.280 nan 0.000 0.511 231 S N -0.009 115.636 115.700 -0.091 0.000 2.383 231 S HA -0.127 4.317 4.470 -0.044 0.000 0.229 231 S C 2.255 176.738 174.600 -0.194 0.000 1.030 231 S CA 0.981 59.087 58.200 -0.156 0.000 1.002 231 S CB -0.111 62.929 63.200 -0.266 0.000 0.829 231 S HN 0.282 nan 8.310 nan 0.000 0.467 232 M N 0.626 120.026 119.600 -0.335 0.000 2.108 232 M HA -0.137 4.316 4.480 -0.044 0.000 0.261 232 M C 2.429 178.612 176.300 -0.195 0.000 1.066 232 M CA 1.561 56.656 55.300 -0.341 0.000 1.107 232 M CB -0.617 31.695 32.600 -0.480 0.000 1.356 232 M HN 0.447 nan 8.290 nan 0.000 0.406 233 A N -0.323 122.411 122.820 -0.144 0.000 1.877 233 A HA -0.243 4.051 4.320 -0.044 0.000 0.216 233 A C 1.867 179.421 177.584 -0.050 0.000 1.186 233 A CA 1.605 53.598 52.037 -0.074 0.000 0.620 233 A CB -1.398 17.608 19.000 0.009 0.000 0.822 233 A HN 0.765 nan 8.150 nan 0.000 0.443 234 W N 0.556 121.726 121.300 -0.216 0.000 2.318 234 W HA -0.247 4.395 4.660 -0.030 0.000 0.313 234 W C 2.017 178.440 176.519 -0.161 0.000 1.221 234 W CA 2.599 59.822 57.345 -0.204 0.000 1.266 234 W CB -0.299 29.052 29.460 -0.182 0.000 1.150 234 W HN 0.125 nan 8.180 nan 0.000 0.496 235 V N 1.138 121.213 119.914 0.269 0.000 2.343 235 V HA -0.335 3.758 4.120 -0.044 0.000 0.247 235 V C 2.156 178.240 176.094 -0.016 0.000 1.051 235 V CA 2.140 64.532 62.300 0.153 0.000 1.036 235 V CB -0.831 31.019 31.823 0.045 0.000 0.654 235 V HN 0.251 nan 8.190 nan 0.000 0.451 236 I N -0.592 119.963 120.570 -0.026 0.000 2.226 236 I HA -0.264 3.879 4.170 -0.044 0.000 0.245 236 I C 2.216 178.337 176.117 0.006 0.000 1.100 236 I CA 1.856 63.158 61.300 0.004 0.000 1.374 236 I CB -0.255 37.746 38.000 0.001 0.000 1.057 236 I HN 0.242 nan 8.210 nan 0.000 0.413 237 I N 0.139 120.672 120.570 -0.061 0.000 2.333 237 I HA -0.249 3.894 4.170 -0.044 0.000 0.246 237 I C 2.400 178.410 176.117 -0.179 0.000 1.106 237 I CA 1.010 62.283 61.300 -0.045 0.000 1.411 237 I CB -0.528 37.400 38.000 -0.121 0.000 1.082 237 I HN 0.266 nan 8.210 nan 0.000 0.420 238 N N 1.120 119.556 118.700 -0.439 0.000 2.060 238 N HA -0.242 4.471 4.740 -0.044 0.000 0.195 238 N C 1.151 176.535 175.510 -0.210 0.000 1.028 238 N CA 1.618 54.355 53.050 -0.522 0.000 0.861 238 N CB 0.049 37.899 38.487 -1.062 0.000 1.029 238 N HN 0.458 nan 8.380 nan 0.000 0.428 239 E N 0.424 120.565 120.200 -0.098 0.000 2.444 239 E HA 0.067 4.390 4.350 -0.044 0.000 0.191 239 E C -0.651 175.964 176.600 0.025 0.000 1.041 239 E CA -0.082 56.315 56.400 -0.004 0.000 0.883 239 E CB 0.331 30.064 29.700 0.055 0.000 1.024 239 E HN 0.271 nan 8.360 nan 0.000 0.470 240 E N 0.190 120.408 120.200 0.029 0.000 2.340 240 E HA -0.215 4.108 4.350 -0.044 0.000 0.240 240 E C 0.191 176.846 176.600 0.092 0.000 1.154 240 E CA 0.110 56.554 56.400 0.074 0.000 0.717 240 E CB -1.416 28.320 29.700 0.061 0.000 1.250 240 E HN 0.397 nan 8.360 nan 0.000 0.386 241 L N 0.265 121.550 121.223 0.103 0.000 2.728 241 L HA 0.098 4.412 4.340 -0.044 0.000 0.238 241 L C 1.193 178.155 176.870 0.153 0.000 1.143 241 L CA -0.240 54.667 54.840 0.112 0.000 0.937 241 L CB -0.130 41.988 42.059 0.099 0.000 1.225 241 L HN 0.205 nan 8.230 nan 0.000 0.507 242 D N -0.696 119.827 120.400 0.206 0.000 2.398 242 D HA -0.037 4.577 4.640 -0.044 0.000 0.247 242 D C -0.134 176.328 176.300 0.270 0.000 1.227 242 D CA -0.346 53.836 54.000 0.303 0.000 0.980 242 D CB 0.978 42.053 40.800 0.459 0.000 1.106 242 D HN -0.173 nan 8.370 nan 0.000 0.493 243 N N 0.418 119.319 118.700 0.336 0.000 2.976 243 N HA 0.188 4.901 4.740 -0.044 0.000 0.255 243 N C -1.968 173.493 175.510 -0.082 0.000 1.312 243 N CA -2.081 51.077 53.050 0.180 0.000 0.897 243 N CB 1.114 39.730 38.487 0.216 0.000 1.184 243 N HN 0.128 nan 8.380 nan 0.000 0.497 244 P HA -0.122 nan 4.420 nan 0.000 0.218 244 P C 1.206 177.991 177.300 -0.858 0.000 1.149 244 P CA 0.800 63.170 63.100 -1.217 0.000 0.817 244 P CB 0.577 31.846 31.700 -0.718 0.000 0.785 245 R N -1.134 119.160 120.500 -0.343 0.000 2.105 245 R HA -0.125 4.189 4.340 -0.044 0.000 0.239 245 R C 2.287 178.581 176.300 -0.011 0.000 1.135 245 R CA 1.097 57.105 56.100 -0.153 0.000 0.967 245 R CB -1.519 28.776 30.300 -0.008 0.000 0.861 245 R HN 0.312 nan 8.270 nan 0.000 0.442 246 F N 0.880 120.817 119.950 -0.021 0.000 2.123 246 F HA -0.129 4.367 4.527 -0.052 0.000 0.289 246 F C 2.382 178.322 175.800 0.234 0.000 1.099 246 F CA 1.105 59.264 58.000 0.265 0.000 1.234 246 F CB -0.530 38.650 39.000 0.301 0.000 1.034 246 F HN 0.114 nan 8.300 nan 0.000 0.479 247 W N 0.763 122.249 121.300 0.309 0.000 2.465 247 W HA -0.076 4.571 4.660 -0.021 0.000 0.268 247 W C 1.415 177.954 176.519 0.033 0.000 1.242 247 W CA 0.643 58.070 57.345 0.137 0.000 1.248 247 W CB -1.221 28.390 29.460 0.251 0.000 1.118 247 W HN 0.258 nan 8.180 nan 0.000 0.587 248 Q N 0.878 120.516 119.800 -0.269 0.000 2.123 248 Q HA -0.127 4.187 4.340 -0.044 0.000 0.199 248 Q C 2.408 178.318 176.000 -0.151 0.000 0.966 248 Q CA 1.508 57.187 55.803 -0.207 0.000 0.845 248 Q CB -0.195 28.245 28.738 -0.497 0.000 0.907 248 Q HN 0.308 nan 8.270 nan 0.000 0.439 249 R N -0.936 119.381 120.500 -0.306 0.000 2.223 249 R HA -0.018 4.295 4.340 -0.044 0.000 0.198 249 R C 0.515 176.465 176.300 -0.584 0.000 0.984 249 R CA 0.630 56.418 56.100 -0.521 0.000 1.018 249 R CB 0.492 30.307 30.300 -0.809 0.000 0.945 249 R HN 0.182 nan 8.270 nan 0.000 0.479 250 Y N -1.207 118.970 120.300 -0.204 0.000 2.527 250 Y HA 0.362 4.887 4.550 -0.041 0.000 0.247 250 Y C -0.397 175.397 175.900 -0.176 0.000 1.138 250 Y CA -0.423 57.559 58.100 -0.198 0.000 1.228 250 Y CB 1.426 39.594 38.460 -0.487 0.000 1.252 250 Y HN -0.236 nan 8.280 nan 0.000 0.531 251 V N 0.860 120.742 119.914 -0.053 0.000 2.876 251 V HA 0.444 4.538 4.120 -0.044 0.000 0.312 251 V C -0.742 175.239 176.094 -0.188 0.000 1.085 251 V CA -0.988 61.208 62.300 -0.172 0.000 0.945 251 V CB 2.309 34.029 31.823 -0.171 0.000 1.017 251 V HN 0.073 nan 8.190 nan 0.000 0.428 252 N N 1.400 119.875 118.700 -0.374 0.000 2.381 252 N HA 0.688 5.401 4.740 -0.044 0.000 0.294 252 N C -1.512 173.617 175.510 -0.634 0.000 1.216 252 N CA -0.351 52.518 53.050 -0.302 0.000 0.803 252 N CB 2.229 40.573 38.487 -0.240 0.000 1.372 252 N HN 0.455 nan 8.380 nan 0.000 0.500 253 F N 0.766 120.525 119.950 -0.319 0.000 2.540 253 F HA 0.545 5.044 4.527 -0.047 0.000 0.317 253 F C 0.160 175.715 175.800 -0.410 0.000 1.104 253 F CA -0.743 57.015 58.000 -0.403 0.000 0.913 253 F CB 1.630 40.446 39.000 -0.306 0.000 1.170 253 F HN -0.042 nan 8.300 nan 0.000 0.450 254 M N 3.129 122.516 119.600 -0.356 0.000 2.259 254 M HA 0.262 4.716 4.480 -0.044 0.000 0.304 254 M C -0.932 175.250 176.300 -0.196 0.000 1.019 254 M CA -0.803 54.304 55.300 -0.322 0.000 0.922 254 M CB 1.930 34.157 32.600 -0.622 0.000 1.600 254 M HN 0.653 nan 8.290 nan 0.000 0.433 255 D N 2.316 122.644 120.400 -0.120 0.000 2.398 255 D HA 0.379 4.992 4.640 -0.044 0.000 0.264 255 D C 1.065 177.284 176.300 -0.135 0.000 1.263 255 D CA -0.341 53.578 54.000 -0.134 0.000 1.037 255 D CB 0.353 41.120 40.800 -0.055 0.000 1.101 255 D HN 0.573 nan 8.370 nan 0.000 0.551 256 A N -0.788 121.962 122.820 -0.116 0.000 1.930 256 A HA -0.147 4.146 4.320 -0.044 0.000 0.217 256 A C 1.662 179.264 177.584 0.030 0.000 1.175 256 A CA 1.044 53.061 52.037 -0.033 0.000 0.627 256 A CB -0.640 18.455 19.000 0.160 0.000 0.815 256 A HN 0.574 nan 8.150 nan 0.000 0.443 257 E N -0.583 119.642 120.200 0.042 0.000 2.416 257 E HA 0.184 4.508 4.350 -0.044 0.000 0.189 257 E C 0.949 177.588 176.600 0.064 0.000 1.091 257 E CA 0.454 56.888 56.400 0.056 0.000 0.889 257 E CB -0.487 29.244 29.700 0.051 0.000 1.015 257 E HN 0.732 nan 8.360 nan 0.000 0.479 258 G N 2.231 111.075 108.800 0.073 0.000 2.225 258 G HA2 -0.258 3.675 3.960 -0.044 0.000 0.267 258 G HA3 -0.258 3.675 3.960 -0.044 0.000 0.267 258 G C 0.101 175.051 174.900 0.083 0.000 1.024 258 G CA 0.423 45.608 45.100 0.143 0.000 0.784 258 G HN 0.012 nan 8.290 nan 0.000 0.507 259 K N -0.044 120.370 120.400 0.023 0.000 2.156 259 K HA 0.543 4.837 4.320 -0.044 0.000 0.250 259 K C -2.383 174.192 176.600 -0.042 0.000 0.955 259 K CA -2.623 53.664 56.287 0.000 0.000 0.855 259 K CB 1.133 33.639 32.500 0.009 0.000 1.101 259 K HN -0.058 nan 8.250 nan 0.000 0.434 260 P HA -0.014 nan 4.420 nan 0.000 0.264 260 P C -0.198 177.080 177.300 -0.037 0.000 1.179 260 P CA 0.492 63.557 63.100 -0.058 0.000 0.763 260 P CB 0.672 32.351 31.700 -0.035 0.000 0.806 261 S N 1.275 116.958 115.700 -0.028 0.000 3.359 261 S HA 0.719 5.162 4.470 -0.044 0.000 0.323 261 S C -1.629 172.955 174.600 -0.025 0.000 1.143 261 S CA -0.383 57.798 58.200 -0.030 0.000 0.989 261 S CB 0.764 63.937 63.200 -0.045 0.000 1.375 261 S HN 0.538 nan 8.310 nan 0.000 0.728 262 D N -0.740 119.561 120.400 -0.166 0.000 2.692 262 D HA 0.275 4.888 4.640 -0.044 0.000 0.303 262 D C 0.251 176.047 176.300 -0.840 0.000 1.278 262 D CA -0.633 53.155 54.000 -0.353 0.000 0.852 262 D CB -0.562 40.156 40.800 -0.136 0.000 1.375 262 D HN 0.340 nan 8.370 nan 0.000 0.453 263 F N 0.838 120.096 119.950 -1.154 0.000 2.154 263 F HA -0.125 4.395 4.527 -0.012 0.000 0.301 263 F C 1.830 177.319 175.800 -0.518 0.000 1.087 263 F CA 1.813 59.128 58.000 -1.142 0.000 1.274 263 F CB 0.027 38.478 39.000 -0.916 0.000 1.009 263 F HN 0.275 nan 8.300 nan 0.000 0.485 264 E N -0.101 119.874 120.200 -0.376 0.000 2.107 264 E HA -0.063 4.260 4.350 -0.044 0.000 0.191 264 E C 2.605 179.045 176.600 -0.266 0.000 0.982 264 E CA 0.994 57.201 56.400 -0.322 0.000 0.809 264 E CB -1.165 28.449 29.700 -0.144 0.000 0.756 264 E HN 0.495 nan 8.360 nan 0.000 0.459 265 G N 0.787 109.461 108.800 -0.209 0.000 2.440 265 G HA2 -0.311 3.623 3.960 -0.044 0.000 0.218 265 G HA3 -0.311 3.623 3.960 -0.044 0.000 0.218 265 G C 1.528 176.397 174.900 -0.052 0.000 1.154 265 G CA 0.888 45.920 45.100 -0.114 0.000 0.767 265 G HN 0.226 nan 8.290 nan 0.000 0.552 266 Y N 1.605 121.707 120.300 -0.330 0.000 2.109 266 Y HA -0.027 4.492 4.550 -0.053 0.000 0.285 266 Y C 2.813 178.587 175.900 -0.210 0.000 1.131 266 Y CA 1.607 59.568 58.100 -0.232 0.000 1.121 266 Y CB -0.495 37.795 38.460 -0.284 0.000 0.987 266 Y HN 0.113 nan 8.280 nan 0.000 0.495 267 K N -0.223 119.868 120.400 -0.515 0.000 2.089 267 K HA -0.261 4.032 4.320 -0.044 0.000 0.210 267 K C 2.229 178.676 176.600 -0.255 0.000 1.048 267 K CA 1.595 57.570 56.287 -0.519 0.000 0.926 267 K CB -0.483 31.636 32.500 -0.634 0.000 0.714 267 K HN 0.402 nan 8.250 nan 0.000 0.448 268 A N 0.790 123.515 122.820 -0.158 0.000 1.929 268 A HA -0.128 4.165 4.320 -0.044 0.000 0.216 268 A C 1.952 179.537 177.584 0.001 0.000 1.176 268 A CA 0.891 52.888 52.037 -0.068 0.000 0.628 268 A CB -0.564 18.405 19.000 -0.051 0.000 0.816 268 A HN 0.391 nan 8.150 nan 0.000 0.444 269 F N 0.643 120.539 119.950 -0.090 0.000 2.146 269 F HA -0.078 4.421 4.527 -0.047 0.000 0.298 269 F C 1.692 177.488 175.800 -0.008 0.000 1.096 269 F CA 1.546 59.522 58.000 -0.040 0.000 1.275 269 F CB -0.151 38.844 39.000 -0.008 0.000 1.008 269 F HN 0.110 nan 8.300 nan 0.000 0.480 270 L N 0.336 121.543 121.223 -0.027 0.000 2.362 270 L HA -0.118 4.196 4.340 -0.044 0.000 0.219 270 L C 2.169 179.120 176.870 0.134 0.000 1.134 270 L CA 0.599 55.434 54.840 -0.008 0.000 0.807 270 L CB -0.703 41.287 42.059 -0.115 0.000 0.927 270 L HN 0.152 nan 8.230 nan 0.000 0.447 271 E N 0.431 120.662 120.200 0.052 0.000 2.265 271 E HA -0.198 4.125 4.350 -0.044 0.000 0.196 271 E C 1.240 177.758 176.600 -0.136 0.000 0.996 271 E CA 0.929 57.373 56.400 0.073 0.000 0.832 271 E CB -0.349 29.364 29.700 0.021 0.000 0.756 271 E HN 0.633 nan 8.360 nan 0.000 0.491 272 N N -0.578 117.934 118.700 -0.314 0.000 2.521 272 N HA -0.073 4.641 4.740 -0.044 0.000 0.188 272 N C -0.102 174.918 175.510 -0.818 0.000 1.146 272 N CA 0.164 52.864 53.050 -0.583 0.000 0.893 272 N CB 0.176 38.171 38.487 -0.821 0.000 0.975 272 N HN 0.113 nan 8.380 nan 0.000 0.451 273 Y N 0.067 120.161 120.300 -0.342 0.000 2.698 273 Y HA 0.308 4.831 4.550 -0.046 0.000 0.261 273 Y C -0.097 175.463 175.900 -0.566 0.000 1.104 273 Y CA -0.803 57.091 58.100 -0.344 0.000 1.145 273 Y CB -0.006 38.308 38.460 -0.244 0.000 1.191 273 Y HN -0.218 nan 8.280 nan 0.000 0.564 274 R N 1.491 121.589 120.500 -0.671 0.000 2.537 274 R HA -0.051 4.263 4.340 -0.044 0.000 0.281 274 R C -1.570 174.289 176.300 -0.735 0.000 0.988 274 R CA -0.716 54.728 56.100 -1.092 0.000 1.077 274 R CB 0.307 30.180 30.300 -0.711 0.000 0.932 274 R HN 0.116 nan 8.270 nan 0.000 0.409 275 P HA -0.237 nan 4.420 nan 0.000 0.218 275 P C 0.262 177.417 177.300 -0.241 0.000 1.154 275 P CA 1.477 64.276 63.100 -0.502 0.000 0.872 275 P CB 0.306 31.596 31.700 -0.684 0.000 0.790 276 E N -0.929 119.149 120.200 -0.203 0.000 2.152 276 E HA -0.109 4.215 4.350 -0.044 0.000 0.192 276 E C 1.927 178.473 176.600 -0.090 0.000 0.983 276 E CA 0.859 57.207 56.400 -0.086 0.000 0.818 276 E CB -0.554 29.114 29.700 -0.053 0.000 0.758 276 E HN 0.232 nan 8.360 nan 0.000 0.467 277 K N 0.535 120.848 120.400 -0.146 0.000 2.002 277 K HA -0.112 4.181 4.320 -0.044 0.000 0.209 277 K C 1.904 178.454 176.600 -0.085 0.000 1.048 277 K CA 1.386 57.596 56.287 -0.128 0.000 0.930 277 K CB -0.111 32.275 32.500 -0.190 0.000 0.714 277 K HN 0.020 nan 8.250 nan 0.000 0.438 278 V N 1.284 121.142 119.914 -0.094 0.000 2.515 278 V HA -0.191 3.902 4.120 -0.044 0.000 0.250 278 V C 2.365 178.491 176.094 0.054 0.000 1.058 278 V CA 1.705 63.999 62.300 -0.010 0.000 1.064 278 V CB -0.486 31.331 31.823 -0.009 0.000 0.675 278 V HN 0.444 nan 8.190 nan 0.000 0.461 279 A N -0.151 122.690 122.820 0.036 0.000 1.902 279 A HA -0.193 4.100 4.320 -0.044 0.000 0.217 279 A C 2.205 179.831 177.584 0.070 0.000 1.181 279 A CA 1.611 53.699 52.037 0.085 0.000 0.623 279 A CB -0.357 18.684 19.000 0.068 0.000 0.818 279 A HN 0.520 nan 8.150 nan 0.000 0.443 280 E N 0.034 120.255 120.200 0.035 0.000 2.077 280 E HA -0.142 4.181 4.350 -0.044 0.000 0.193 280 E C 2.010 178.635 176.600 0.042 0.000 0.989 280 E CA 1.084 57.502 56.400 0.031 0.000 0.800 280 E CB -0.438 29.267 29.700 0.008 0.000 0.746 280 E HN 0.743 nan 8.360 nan 0.000 0.452 281 I N 0.473 121.068 120.570 0.040 0.000 2.202 281 I HA -0.275 3.869 4.170 -0.044 0.000 0.242 281 I C 2.366 178.525 176.117 0.071 0.000 1.091 281 I CA 0.900 62.229 61.300 0.049 0.000 1.368 281 I CB -0.236 37.790 38.000 0.043 0.000 1.058 281 I HN 0.101 nan 8.210 nan 0.000 0.410 282 C N 0.321 119.681 119.300 0.099 0.000 2.468 282 C HA 0.080 4.513 4.460 -0.044 0.000 0.277 282 C C 1.100 176.159 174.990 0.116 0.000 1.400 282 C CA -0.244 58.848 59.018 0.124 0.000 1.770 282 C CB -0.883 26.993 27.740 0.227 0.000 1.905 282 C HN 0.491 nan 8.230 nan 0.000 0.519 283 R N -0.800 119.758 120.500 0.097 0.000 3.407 283 R HA -0.126 4.187 4.340 -0.044 0.000 0.277 283 R C -0.505 175.835 176.300 0.068 0.000 1.119 283 R CA 0.918 57.064 56.100 0.076 0.000 0.750 283 R CB -2.640 27.703 30.300 0.073 0.000 1.258 283 R HN 0.622 nan 8.270 nan 0.000 0.432 284 V N -3.162 116.806 119.914 0.089 0.000 3.046 284 V HA 0.857 4.950 4.120 -0.044 0.000 0.316 284 V C -2.222 173.930 176.094 0.095 0.000 1.104 284 V CA -2.638 59.709 62.300 0.077 0.000 1.006 284 V CB 2.443 34.322 31.823 0.092 0.000 1.058 284 V HN -0.109 nan 8.190 nan 0.000 0.440 285 P HA 0.209 nan 4.420 nan 0.000 0.271 285 P C 0.802 178.185 177.300 0.138 0.000 1.216 285 P CA 0.028 63.185 63.100 0.095 0.000 0.771 285 P CB 1.387 33.134 31.700 0.078 0.000 0.864 286 V N 3.277 123.271 119.914 0.134 0.000 2.392 286 V HA -0.258 3.836 4.120 -0.044 0.000 0.249 286 V C 2.013 178.270 176.094 0.272 0.000 1.059 286 V CA 2.267 64.670 62.300 0.170 0.000 1.051 286 V CB -0.891 31.028 31.823 0.159 0.000 0.658 286 V HN 0.657 nan 8.190 nan 0.000 0.455 287 E N -0.548 119.797 120.200 0.242 0.000 2.265 287 E HA -0.346 3.978 4.350 -0.044 0.000 0.196 287 E C 2.006 178.759 176.600 0.254 0.000 0.996 287 E CA 1.656 58.212 56.400 0.259 0.000 0.832 287 E CB -0.504 29.275 29.700 0.132 0.000 0.756 287 E HN 0.763 nan 8.360 nan 0.000 0.491 288 Q N 0.637 120.575 119.800 0.230 0.000 2.124 288 Q HA -0.085 4.228 4.340 -0.044 0.000 0.202 288 Q C 2.278 178.472 176.000 0.322 0.000 0.977 288 Q CA 1.457 57.421 55.803 0.268 0.000 0.850 288 Q CB -0.075 28.819 28.738 0.261 0.000 0.901 288 Q HN 0.382 nan 8.270 nan 0.000 0.429 289 I N -0.836 119.855 120.570 0.201 0.000 2.163 289 I HA -0.277 3.866 4.170 -0.044 0.000 0.240 289 I C 1.596 177.638 176.117 -0.125 0.000 1.081 289 I CA 1.109 62.307 61.300 -0.169 0.000 1.353 289 I CB -0.307 37.490 38.000 -0.337 0.000 1.054 289 I HN 0.249 nan 8.210 nan 0.000 0.407 290 Y N 0.969 121.279 120.300 0.017 0.000 2.181 290 Y HA -0.167 4.356 4.550 -0.046 0.000 0.288 290 Y C 2.628 178.566 175.900 0.063 0.000 1.146 290 Y CA 1.661 59.789 58.100 0.048 0.000 1.164 290 Y CB -1.025 37.475 38.460 0.067 0.000 0.982 290 Y HN 0.123 nan 8.280 nan 0.000 0.515 291 G N -1.005 107.947 108.800 0.254 0.000 2.430 291 G HA2 -0.086 3.848 3.960 -0.044 0.000 0.216 291 G HA3 -0.086 3.848 3.960 -0.044 0.000 0.216 291 G C 1.848 176.860 174.900 0.186 0.000 1.146 291 G CA 0.723 45.941 45.100 0.197 0.000 0.793 291 G HN 0.461 nan 8.290 nan 0.000 0.537 292 A N 1.475 124.413 122.820 0.197 0.000 1.845 292 A HA 0.276 4.569 4.320 -0.044 0.000 0.215 292 A C 2.843 180.483 177.584 0.093 0.000 1.195 292 A CA 2.315 54.477 52.037 0.209 0.000 0.616 292 A CB -1.017 18.174 19.000 0.318 0.000 0.832 292 A HN 0.732 nan 8.150 nan 0.000 0.443 293 A N -0.203 122.609 122.820 -0.012 0.000 1.865 293 A HA -0.213 4.081 4.320 -0.044 0.000 0.217 293 A C 2.250 179.878 177.584 0.073 0.000 1.191 293 A CA 1.853 53.855 52.037 -0.058 0.000 0.623 293 A CB -0.558 18.380 19.000 -0.104 0.000 0.826 293 A HN 0.552 nan 8.150 nan 0.000 0.444 294 R N -0.580 119.987 120.500 0.112 0.000 2.083 294 R HA -0.117 4.196 4.340 -0.044 0.000 0.237 294 R C 2.513 178.893 176.300 0.133 0.000 1.137 294 R CA 1.407 57.584 56.100 0.130 0.000 0.951 294 R CB -0.576 29.807 30.300 0.139 0.000 0.851 294 R HN 0.526 nan 8.270 nan 0.000 0.434 295 A N 0.670 123.575 122.820 0.143 0.000 1.908 295 A HA -0.224 4.069 4.320 -0.044 0.000 0.218 295 A C 2.014 179.671 177.584 0.120 0.000 1.181 295 A CA 1.351 53.466 52.037 0.130 0.000 0.627 295 A CB -0.738 18.355 19.000 0.154 0.000 0.818 295 A HN 0.385 nan 8.150 nan 0.000 0.445 296 F N 0.557 120.503 119.950 -0.007 0.000 2.046 296 F HA -0.125 4.373 4.527 -0.047 0.000 0.297 296 F C 2.596 178.365 175.800 -0.052 0.000 1.123 296 F CA 1.901 59.864 58.000 -0.062 0.000 1.199 296 F CB -0.236 38.656 39.000 -0.181 0.000 0.972 296 F HN 0.250 nan 8.300 nan 0.000 0.474 297 A N -0.651 122.372 122.820 0.339 0.000 1.970 297 A HA -0.099 4.194 4.320 -0.044 0.000 0.216 297 A C 2.030 179.681 177.584 0.112 0.000 1.170 297 A CA 1.489 53.669 52.037 0.238 0.000 0.645 297 A CB -0.656 18.458 19.000 0.190 0.000 0.816 297 A HN 0.551 nan 8.150 nan 0.000 0.447 298 E N 0.193 120.447 120.200 0.091 0.000 2.230 298 E HA 0.038 4.361 4.350 -0.044 0.000 0.192 298 E C 0.268 176.887 176.600 0.032 0.000 0.987 298 E CA 0.010 56.448 56.400 0.063 0.000 0.841 298 E CB 0.073 29.814 29.700 0.068 0.000 0.783 298 E HN 0.421 nan 8.360 nan 0.000 0.481 299 S N 0.363 116.067 115.700 0.007 0.000 2.568 299 S HA 0.096 4.539 4.470 -0.044 0.000 0.282 299 S C 1.107 175.682 174.600 -0.041 0.000 1.338 299 S CA 0.032 58.216 58.200 -0.028 0.000 1.045 299 S CB 1.358 64.516 63.200 -0.070 0.000 0.873 299 S HN 0.318 nan 8.310 nan 0.000 0.516 300 A N 2.555 125.353 122.820 -0.036 0.000 1.873 300 A HA 0.236 4.530 4.320 -0.044 0.000 0.218 300 A C 0.986 178.536 177.584 -0.058 0.000 1.193 300 A CA 1.535 53.552 52.037 -0.033 0.000 0.629 300 A CB -0.466 18.519 19.000 -0.024 0.000 0.826 300 A HN 1.097 nan 8.150 nan 0.000 0.447 301 A N -1.550 121.212 122.820 -0.097 0.000 2.402 301 A HA 0.600 4.893 4.320 -0.044 0.000 0.291 301 A C -0.515 176.938 177.584 -0.218 0.000 1.051 301 A CA -0.229 51.731 52.037 -0.128 0.000 0.716 301 A CB 1.111 20.048 19.000 -0.106 0.000 1.223 301 A HN 0.126 nan 8.150 nan 0.000 0.425 302 T N 2.977 117.376 114.554 -0.259 0.000 2.792 302 T HA 0.553 4.876 4.350 -0.044 0.000 0.280 302 T C -0.366 174.227 174.700 -0.178 0.000 0.990 302 T CA -0.076 61.790 62.100 -0.389 0.000 0.960 302 T CB 0.968 69.329 68.868 -0.844 0.000 0.939 302 T HN 0.674 nan 8.240 nan 0.000 0.439 303 M N 2.674 122.166 119.600 -0.179 0.000 2.268 303 M HA 0.479 4.933 4.480 -0.044 0.000 0.344 303 M C -0.497 176.021 176.300 0.363 0.000 1.106 303 M CA -0.332 55.020 55.300 0.086 0.000 1.010 303 M CB 1.019 33.591 32.600 -0.046 0.000 1.649 303 M HN 0.443 nan 8.290 nan 0.000 0.443 304 S N 5.099 121.182 115.700 0.637 0.000 2.508 304 S HA 0.724 5.168 4.470 -0.044 0.000 0.284 304 S C -0.954 174.076 174.600 0.716 0.000 1.192 304 S CA -0.619 58.099 58.200 0.864 0.000 1.070 304 S CB 0.717 64.652 63.200 1.226 0.000 1.004 304 S HN 0.611 nan 8.310 nan 0.000 0.493 305 L N 3.525 125.109 121.223 0.602 0.000 2.408 305 L HA 0.771 5.084 4.340 -0.044 0.000 0.268 305 L C -1.058 176.060 176.870 0.413 0.000 0.986 305 L CA -0.553 54.497 54.840 0.350 0.000 0.820 305 L CB 1.546 43.739 42.059 0.224 0.000 1.303 305 L HN 0.871 nan 8.230 nan 0.000 0.411 306 W N 1.689 123.087 121.300 0.163 0.000 3.167 306 W HA 0.802 5.436 4.660 -0.044 0.000 0.324 306 W C -1.073 175.510 176.519 0.107 0.000 1.230 306 W CA -0.697 56.710 57.345 0.104 0.000 1.184 306 W CB 0.832 30.343 29.460 0.084 0.000 1.414 306 W HN 0.585 nan 8.180 nan 0.000 0.551 307 C N 1.430 120.902 119.300 0.287 0.000 4.331 307 C HA 0.364 4.797 4.460 -0.044 0.000 0.199 307 C C 1.701 176.836 174.990 0.241 0.000 3.717 307 C CA -0.258 58.885 59.018 0.208 0.000 1.767 307 C CB 0.351 28.203 27.740 0.188 0.000 4.439 307 C HN 0.850 nan 8.230 nan 0.000 0.476 308 M N 1.464 121.170 119.600 0.177 0.000 2.476 308 M HA 0.106 4.560 4.480 -0.044 0.000 0.262 308 M C 1.815 178.191 176.300 0.126 0.000 1.079 308 M CA 1.436 56.819 55.300 0.139 0.000 1.104 308 M CB -1.951 30.703 32.600 0.089 0.000 1.409 308 M HN 0.842 nan 8.290 nan 0.000 0.467 309 G N -0.181 108.702 108.800 0.137 0.000 2.484 309 G HA2 -0.087 3.846 3.960 -0.044 0.000 0.218 309 G HA3 -0.087 3.846 3.960 -0.044 0.000 0.218 309 G C 1.541 176.498 174.900 0.096 0.000 1.130 309 G CA 0.209 45.378 45.100 0.114 0.000 0.784 309 G HN 0.319 nan 8.290 nan 0.000 0.543 310 I N 0.838 121.485 120.570 0.129 0.000 2.628 310 I HA 0.039 4.182 4.170 -0.044 0.000 0.255 310 I C 1.829 177.986 176.117 0.067 0.000 1.119 310 I CA 0.677 62.021 61.300 0.073 0.000 1.448 310 I CB -0.514 37.524 38.000 0.064 0.000 1.133 310 I HN 0.051 nan 8.210 nan 0.000 0.438 311 N N 0.863 119.643 118.700 0.133 0.000 2.336 311 N HA -0.053 4.661 4.740 -0.044 0.000 0.177 311 N C 0.812 176.365 175.510 0.071 0.000 1.018 311 N CA 0.511 53.631 53.050 0.116 0.000 0.878 311 N CB -0.161 38.431 38.487 0.175 0.000 0.997 311 N HN 0.394 nan 8.380 nan 0.000 0.433 312 Q N 1.352 121.201 119.800 0.082 0.000 3.184 312 Q HA 0.197 4.511 4.340 -0.044 0.000 0.288 312 Q C -0.519 175.495 176.000 0.024 0.000 1.412 312 Q CA 0.235 56.083 55.803 0.076 0.000 0.991 312 Q CB 0.198 29.020 28.738 0.140 0.000 1.688 312 Q HN 0.003 nan 8.270 nan 0.000 0.554 313 R N 0.004 120.494 120.500 -0.017 0.000 2.604 313 R HA 0.109 4.422 4.340 -0.044 0.000 0.270 313 R C 0.621 176.869 176.300 -0.087 0.000 1.052 313 R CA -0.317 55.757 56.100 -0.043 0.000 0.902 313 R CB 1.250 31.526 30.300 -0.040 0.000 1.233 313 R HN 0.241 nan 8.270 nan 0.000 0.455 314 V N -1.029 118.825 119.914 -0.100 0.000 2.970 314 V HA -0.039 4.054 4.120 -0.044 0.000 0.260 314 V C 0.891 176.862 176.094 -0.204 0.000 1.100 314 V CA 1.261 63.475 62.300 -0.144 0.000 1.122 314 V CB -0.325 31.425 31.823 -0.122 0.000 0.721 314 V HN 0.586 nan 8.190 nan 0.000 0.483 315 Q N 0.535 120.234 119.800 -0.168 0.000 2.268 315 Q HA 0.326 4.639 4.340 -0.044 0.000 0.289 315 Q C 1.753 177.661 176.000 -0.152 0.000 0.893 315 Q CA 0.400 56.078 55.803 -0.208 0.000 1.057 315 Q CB 0.942 29.629 28.738 -0.085 0.000 1.173 315 Q HN 0.727 nan 8.270 nan 0.000 0.449 316 G N 0.590 109.300 108.800 -0.150 0.000 2.404 316 G HA2 -0.211 3.723 3.960 -0.044 0.000 0.215 316 G HA3 -0.211 3.723 3.960 -0.044 0.000 0.215 316 G C 1.439 176.296 174.900 -0.072 0.000 1.174 316 G CA 1.213 46.261 45.100 -0.086 0.000 0.780 316 G HN 0.384 nan 8.290 nan 0.000 0.537 317 V N -2.435 117.423 119.914 -0.093 0.000 2.548 317 V HA 0.036 4.129 4.120 -0.044 0.000 0.249 317 V C 2.423 178.566 176.094 0.082 0.000 1.055 317 V CA 1.206 63.493 62.300 -0.022 0.000 1.065 317 V CB -0.812 30.991 31.823 -0.032 0.000 0.681 317 V HN 0.132 nan 8.190 nan 0.000 0.462 318 F N 1.966 121.816 119.950 -0.166 0.000 2.186 318 F HA 0.193 4.695 4.527 -0.042 0.000 0.299 318 F C 2.780 178.466 175.800 -0.190 0.000 1.090 318 F CA 0.876 58.775 58.000 -0.168 0.000 1.307 318 F CB -1.493 37.441 39.000 -0.110 0.000 1.019 318 F HN 0.289 nan 8.300 nan 0.000 0.489 319 A N 0.107 122.929 122.820 0.004 0.000 1.978 319 A HA -0.205 4.089 4.320 -0.044 0.000 0.220 319 A C 2.207 179.609 177.584 -0.303 0.000 1.170 319 A CA 1.791 53.743 52.037 -0.142 0.000 0.636 319 A CB -0.828 18.093 19.000 -0.133 0.000 0.810 319 A HN 0.413 nan 8.150 nan 0.000 0.448 320 N N -0.059 118.454 118.700 -0.313 0.000 2.135 320 N HA -0.125 4.589 4.740 -0.044 0.000 0.186 320 N C 1.192 176.325 175.510 -0.629 0.000 1.027 320 N CA 1.122 53.836 53.050 -0.560 0.000 0.849 320 N CB -0.272 38.031 38.487 -0.306 0.000 1.002 320 N HN 0.435 nan 8.380 nan 0.000 0.425 321 N N 1.441 119.986 118.700 -0.259 0.000 2.137 321 N HA -0.141 4.573 4.740 -0.044 0.000 0.190 321 N C 1.705 177.140 175.510 -0.125 0.000 1.017 321 N CA 0.808 53.810 53.050 -0.081 0.000 0.859 321 N CB -0.382 38.066 38.487 -0.064 0.000 1.002 321 N HN 0.161 nan 8.380 nan 0.000 0.428 322 L N 0.895 121.989 121.223 -0.215 0.000 2.156 322 L HA 0.035 4.348 4.340 -0.044 0.000 0.208 322 L C 2.127 178.877 176.870 -0.200 0.000 1.095 322 L CA 0.766 55.473 54.840 -0.221 0.000 0.770 322 L CB -0.407 41.463 42.059 -0.315 0.000 0.914 322 L HN 0.109 nan 8.230 nan 0.000 0.439 323 I N -1.481 118.903 120.570 -0.309 0.000 2.286 323 I HA -0.322 3.821 4.170 -0.044 0.000 0.248 323 I C 2.253 178.427 176.117 0.096 0.000 1.115 323 I CA 1.308 62.490 61.300 -0.197 0.000 1.392 323 I CB -0.399 37.238 38.000 -0.605 0.000 1.065 323 I HN 0.361 nan 8.210 nan 0.000 0.418 324 H N -0.009 119.116 119.070 0.091 0.000 2.395 324 H HA -0.062 4.467 4.556 -0.045 0.000 0.299 324 H C 1.983 177.396 175.328 0.142 0.000 1.070 324 H CA 0.802 56.995 56.048 0.242 0.000 1.356 324 H CB -0.053 29.831 29.762 0.202 0.000 1.401 324 H HN 0.263 nan 8.280 nan 0.000 0.524 325 N N 0.766 119.542 118.700 0.127 0.000 2.137 325 N HA -0.152 4.561 4.740 -0.044 0.000 0.190 325 N C 1.770 177.317 175.510 0.062 0.000 1.017 325 N CA 0.926 53.997 53.050 0.036 0.000 0.859 325 N CB -0.254 38.252 38.487 0.032 0.000 1.002 325 N HN 0.348 nan 8.380 nan 0.000 0.428 326 L N -0.277 120.940 121.223 -0.011 0.000 2.044 326 L HA -0.127 4.186 4.340 -0.044 0.000 0.205 326 L C 2.180 179.010 176.870 -0.067 0.000 1.075 326 L CA 1.002 55.682 54.840 -0.267 0.000 0.747 326 L CB -0.446 41.138 42.059 -0.793 0.000 0.903 326 L HN 0.352 nan 8.230 nan 0.000 0.435 327 H N -0.070 119.176 119.070 0.293 0.000 2.357 327 H HA -0.075 4.454 4.556 -0.045 0.000 0.301 327 H C 2.390 177.836 175.328 0.198 0.000 1.082 327 H CA 1.290 57.557 56.048 0.365 0.000 1.342 327 H CB 0.010 30.008 29.762 0.394 0.000 1.389 327 H HN 0.311 nan 8.280 nan 0.000 0.511 328 L N 0.048 121.461 121.223 0.317 0.000 2.083 328 L HA -0.160 4.153 4.340 -0.044 0.000 0.209 328 L C 2.471 179.563 176.870 0.370 0.000 1.083 328 L CA 0.621 55.647 54.840 0.309 0.000 0.752 328 L CB -0.274 41.863 42.059 0.130 0.000 0.899 328 L HN 0.139 nan 8.230 nan 0.000 0.433 329 I N -0.160 120.576 120.570 0.276 0.000 2.676 329 I HA -0.191 3.953 4.170 -0.044 0.000 0.259 329 I C 2.233 178.601 176.117 0.419 0.000 1.194 329 I CA 1.673 63.192 61.300 0.365 0.000 1.473 329 I CB -0.186 38.002 38.000 0.313 0.000 1.096 329 I HN 0.333 nan 8.210 nan 0.000 0.443 330 T N -3.872 110.846 114.554 0.274 0.000 2.971 330 T HA 0.363 4.686 4.350 -0.044 0.000 0.252 330 T C 1.520 176.258 174.700 0.063 0.000 1.022 330 T CA 0.273 62.500 62.100 0.212 0.000 0.980 330 T CB 0.151 69.166 68.868 0.246 0.000 1.044 330 T HN 0.386 nan 8.240 nan 0.000 0.501 331 G N 2.189 110.891 108.800 -0.164 0.000 2.147 331 G HA2 -0.233 3.701 3.960 -0.044 0.000 0.244 331 G HA3 -0.233 3.701 3.960 -0.044 0.000 0.244 331 G C 0.127 174.818 174.900 -0.348 0.000 1.005 331 G CA -0.118 44.563 45.100 -0.698 0.000 0.713 331 G HN 0.542 nan 8.290 nan 0.000 0.515 332 Q N -0.402 119.351 119.800 -0.078 0.000 3.004 332 Q HA 0.580 4.894 4.340 -0.044 0.000 0.256 332 Q C 0.396 176.476 176.000 0.134 0.000 1.387 332 Q CA 0.506 56.341 55.803 0.053 0.000 0.962 332 Q CB 0.069 28.853 28.738 0.076 0.000 1.676 332 Q HN 0.788 nan 8.270 nan 0.000 0.568 333 I N -2.132 118.390 120.570 -0.081 0.000 2.897 333 I HA 0.095 4.238 4.170 -0.044 0.000 0.299 333 I C -0.529 175.468 176.117 -0.199 0.000 1.527 333 I CA -0.415 60.831 61.300 -0.091 0.000 0.979 333 I CB 1.699 39.681 38.000 -0.031 0.000 1.360 333 I HN 0.425 nan 8.210 nan 0.000 0.495 334 C N 2.798 122.008 119.300 -0.149 0.000 4.358 334 C HA -0.159 4.274 4.460 -0.044 0.000 0.287 334 C C 0.306 175.278 174.990 -0.031 0.000 1.414 334 C CA 1.477 60.390 59.018 -0.176 0.000 1.949 334 C CB -2.830 24.573 27.740 -0.561 0.000 1.274 334 C HN 0.813 nan 8.230 nan 0.000 0.793 335 R N -1.635 118.853 120.500 -0.021 0.000 2.739 335 R HA 0.686 5.000 4.340 -0.044 0.000 0.271 335 R C -3.454 172.843 176.300 -0.004 0.000 1.010 335 R CA -1.697 54.419 56.100 0.027 0.000 0.897 335 R CB 0.574 30.907 30.300 0.055 0.000 1.236 335 R HN -0.033 nan 8.270 nan 0.000 0.466 336 P HA 0.105 nan 4.420 nan 0.000 0.266 336 P C 0.415 177.697 177.300 -0.029 0.000 1.215 336 P CA 1.402 64.492 63.100 -0.015 0.000 0.763 336 P CB 0.964 32.659 31.700 -0.008 0.000 0.806 337 G N 2.525 111.300 108.800 -0.042 0.000 2.234 337 G HA2 -0.140 3.793 3.960 -0.044 0.000 0.235 337 G HA3 -0.140 3.793 3.960 -0.044 0.000 0.235 337 G C 0.236 175.079 174.900 -0.096 0.000 0.997 337 G CA -0.021 45.035 45.100 -0.072 0.000 0.623 337 G HN 0.857 nan 8.290 nan 0.000 0.514 338 A N -0.027 122.758 122.820 -0.058 0.000 2.273 338 A HA 0.894 5.187 4.320 -0.044 0.000 0.315 338 A C -0.042 177.538 177.584 -0.006 0.000 1.256 338 A CA 0.727 52.742 52.037 -0.035 0.000 0.851 338 A CB 1.580 20.558 19.000 -0.036 0.000 1.172 338 A HN 1.394 nan 8.150 nan 0.000 0.508 339 T N 0.550 115.109 114.554 0.010 0.000 2.831 339 T HA 0.347 4.670 4.350 -0.044 0.000 0.333 339 T C -1.118 173.450 174.700 -0.220 0.000 1.684 339 T CA -0.250 61.812 62.100 -0.064 0.000 1.049 339 T CB 1.366 70.245 68.868 0.018 0.000 1.518 339 T HN 0.730 nan 8.240 nan 0.000 0.491 340 S N 2.566 118.131 115.700 -0.225 0.000 2.415 340 S HA 0.603 5.047 4.470 -0.044 0.000 0.313 340 S C -1.074 173.767 174.600 0.403 0.000 1.067 340 S CA -0.469 57.789 58.200 0.098 0.000 1.099 340 S CB -0.671 62.731 63.200 0.337 0.000 0.991 340 S HN 0.455 nan 8.310 nan 0.000 0.491 341 F N 5.031 125.069 119.950 0.145 0.000 2.434 341 F HA 0.373 4.873 4.527 -0.045 0.000 0.367 341 F C 0.316 175.658 175.800 -0.765 0.000 1.093 341 F CA -0.549 57.356 58.000 -0.158 0.000 1.085 341 F CB 0.987 39.953 39.000 -0.057 0.000 1.322 341 F HN 0.485 nan 8.300 nan 0.000 0.452 342 S N 6.570 121.611 115.700 -1.098 0.000 2.510 342 S HA 0.378 4.821 4.470 -0.044 0.000 0.279 342 S C -0.212 174.031 174.600 -0.595 0.000 1.284 342 S CA -0.618 56.774 58.200 -1.347 0.000 1.059 342 S CB 0.217 63.068 63.200 -0.581 0.000 0.901 342 S HN 0.633 nan 8.310 nan 0.000 0.491 343 L N 5.085 126.046 121.223 -0.437 0.000 2.360 343 L HA 0.260 4.573 4.340 -0.044 0.000 0.276 343 L C 0.659 177.510 176.870 -0.032 0.000 1.121 343 L CA -0.236 54.506 54.840 -0.163 0.000 0.845 343 L CB 0.795 42.663 42.059 -0.319 0.000 1.143 343 L HN 0.670 nan 8.230 nan 0.000 0.452 344 T N 2.156 116.774 114.554 0.106 0.000 2.837 344 T HA 0.256 4.579 4.350 -0.044 0.000 0.285 344 T C 1.040 175.963 174.700 0.372 0.000 0.984 344 T CA -0.201 62.023 62.100 0.206 0.000 1.049 344 T CB 1.806 70.791 68.868 0.195 0.000 0.947 344 T HN 0.805 nan 8.240 nan 0.000 0.472 345 G N 1.555 110.549 108.800 0.324 0.000 2.441 345 G HA2 0.024 3.957 3.960 -0.044 0.000 0.212 345 G HA3 0.024 3.957 3.960 -0.044 0.000 0.212 345 G C 0.526 175.630 174.900 0.340 0.000 1.164 345 G CA 0.217 45.510 45.100 0.321 0.000 0.811 345 G HN 0.580 nan 8.290 nan 0.000 0.535 346 Q N 0.129 120.116 119.800 0.311 0.000 2.260 346 Q HA 0.212 4.526 4.340 -0.044 0.000 0.238 346 Q C -1.446 174.669 176.000 0.191 0.000 0.948 346 Q CA -1.950 54.059 55.803 0.343 0.000 0.895 346 Q CB 1.978 30.877 28.738 0.268 0.000 1.218 346 Q HN 0.038 nan 8.270 nan 0.000 0.470 347 P HA -0.112 nan 4.420 nan 0.000 0.222 347 P C 0.139 177.259 177.300 -0.300 0.000 1.147 347 P CA 1.450 64.420 63.100 -0.216 0.000 0.790 347 P CB 0.406 31.741 31.700 -0.608 0.000 0.780 348 N N -1.772 116.781 118.700 -0.244 0.000 2.471 348 N HA 0.265 4.978 4.740 -0.044 0.000 0.270 348 N C 0.953 176.503 175.510 0.066 0.000 1.490 348 N CA 0.057 53.047 53.050 -0.100 0.000 0.850 348 N CB -0.243 38.127 38.487 -0.195 0.000 1.411 348 N HN -0.199 nan 8.380 nan 0.000 0.488 349 A N -0.639 122.248 122.820 0.111 0.000 1.969 349 A HA -0.073 4.220 4.320 -0.044 0.000 0.218 349 A C 2.192 179.891 177.584 0.191 0.000 1.169 349 A CA 1.236 53.363 52.037 0.150 0.000 0.635 349 A CB -0.637 18.462 19.000 0.164 0.000 0.810 349 A HN 0.500 nan 8.150 nan 0.000 0.445 350 C N -1.547 117.885 119.300 0.220 0.000 2.508 350 C HA 0.137 4.570 4.460 -0.044 0.000 0.280 350 C C 3.015 178.221 174.990 0.360 0.000 1.262 350 C CA 0.741 59.939 59.018 0.300 0.000 1.706 350 C CB -1.346 26.579 27.740 0.308 0.000 2.078 350 C HN 0.660 nan 8.230 nan 0.000 0.480 351 G N -0.179 108.812 108.800 0.319 0.000 2.411 351 G HA2 0.171 4.105 3.960 -0.044 0.000 0.213 351 G HA3 0.171 4.105 3.960 -0.044 0.000 0.213 351 G C 1.760 176.773 174.900 0.190 0.000 1.166 351 G CA 1.073 46.325 45.100 0.254 0.000 0.802 351 G HN 0.568 nan 8.290 nan 0.000 0.533 352 G N -0.136 108.762 108.800 0.163 0.000 2.396 352 G HA2 0.070 4.003 3.960 -0.044 0.000 0.214 352 G HA3 0.070 4.003 3.960 -0.044 0.000 0.214 352 G C 1.625 176.577 174.900 0.088 0.000 1.166 352 G CA 1.860 47.037 45.100 0.129 0.000 0.793 352 G HN 0.806 nan 8.290 nan 0.000 0.533 353 V N -1.521 118.463 119.914 0.116 0.000 3.250 353 V HA 0.373 4.467 4.120 -0.044 0.000 0.240 353 V C 2.284 178.443 176.094 0.108 0.000 1.275 353 V CA 0.765 63.122 62.300 0.096 0.000 1.206 353 V CB -0.057 31.835 31.823 0.116 0.000 0.976 353 V HN 0.193 nan 8.190 nan 0.000 0.467 354 R N 0.737 121.338 120.500 0.167 0.000 2.055 354 R HA -0.040 4.273 4.340 -0.044 0.000 0.228 354 R C 2.082 178.497 176.300 0.191 0.000 1.143 354 R CA 2.295 58.515 56.100 0.200 0.000 0.945 354 R CB -0.464 29.998 30.300 0.269 0.000 0.841 354 R HN 0.526 nan 8.270 nan 0.000 0.429 355 D N -0.425 120.136 120.400 0.267 0.000 2.117 355 D HA -0.090 4.524 4.640 -0.044 0.000 0.197 355 D C 1.616 177.981 176.300 0.108 0.000 0.987 355 D CA 1.463 55.593 54.000 0.216 0.000 0.829 355 D CB -0.455 40.612 40.800 0.444 0.000 0.961 355 D HN 0.407 nan 8.370 nan 0.000 0.460 356 G N -0.489 108.362 108.800 0.085 0.000 3.181 356 G HA2 0.265 4.199 3.960 -0.044 0.000 0.219 356 G HA3 0.265 4.199 3.960 -0.044 0.000 0.219 356 G C 1.049 175.800 174.900 -0.248 0.000 1.182 356 G CA 0.229 45.159 45.100 -0.284 0.000 0.791 356 G HN 0.412 nan 8.290 nan 0.000 0.537 357 G N -0.093 108.636 108.800 -0.119 0.000 2.412 357 G HA2 0.019 3.952 3.960 -0.044 0.000 0.297 357 G HA3 0.019 3.952 3.960 -0.044 0.000 0.297 357 G C 0.736 175.583 174.900 -0.089 0.000 0.965 357 G CA 0.366 45.402 45.100 -0.107 0.000 1.134 357 G HN 1.244 nan 8.290 nan 0.000 0.511 358 A N 0.172 122.964 122.820 -0.047 0.000 2.929 358 A HA 0.650 4.943 4.320 -0.044 0.000 0.279 358 A C 0.482 178.109 177.584 0.072 0.000 1.418 358 A CA 0.072 52.103 52.037 -0.010 0.000 1.035 358 A CB 0.101 19.097 19.000 -0.006 0.000 1.047 358 A HN 0.428 nan 8.150 nan 0.000 0.609 359 L N -0.740 120.509 121.223 0.044 0.000 2.301 359 L HA 0.396 4.709 4.340 -0.044 0.000 0.264 359 L C 1.779 178.714 176.870 0.108 0.000 1.016 359 L CA 0.351 55.258 54.840 0.111 0.000 0.821 359 L CB 1.415 43.547 42.059 0.122 0.000 1.346 359 L HN 0.388 nan 8.230 nan 0.000 0.429 360 S N -0.135 115.716 115.700 0.252 0.000 2.442 360 S HA -0.147 4.296 4.470 -0.044 0.000 0.236 360 S C 1.087 175.820 174.600 0.222 0.000 1.007 360 S CA 1.369 59.712 58.200 0.239 0.000 0.965 360 S CB -0.460 62.907 63.200 0.277 0.000 0.773 360 S HN 0.783 nan 8.310 nan 0.000 0.504 361 H N -0.151 118.989 119.070 0.117 0.000 2.672 361 H HA 0.567 5.096 4.556 -0.045 0.000 0.277 361 H C 0.103 175.488 175.328 0.094 0.000 1.074 361 H CA -0.595 55.514 56.048 0.103 0.000 1.173 361 H CB -0.324 29.504 29.762 0.111 0.000 1.558 361 H HN 0.365 nan 8.280 nan 0.000 0.539 362 L N 0.825 121.915 121.223 -0.222 0.000 2.309 362 L HA 0.544 4.858 4.340 -0.044 0.000 0.261 362 L C -0.751 176.058 176.870 -0.101 0.000 1.021 362 L CA -1.112 53.607 54.840 -0.201 0.000 0.823 362 L CB 2.781 44.650 42.059 -0.317 0.000 1.366 362 L HN -0.045 nan 8.230 nan 0.000 0.423 363 L N 0.677 121.835 121.223 -0.108 0.000 2.309 363 L HA 0.605 4.918 4.340 -0.044 0.000 0.261 363 L C -2.415 174.334 176.870 -0.201 0.000 1.021 363 L CA -1.901 52.845 54.840 -0.156 0.000 0.823 363 L CB 2.434 44.390 42.059 -0.171 0.000 1.366 363 L HN 0.255 nan 8.230 nan 0.000 0.423 364 P HA 0.038 nan 4.420 nan 0.000 0.267 364 P C -0.417 176.817 177.300 -0.111 0.000 1.200 364 P CA 0.317 63.300 63.100 -0.195 0.000 0.772 364 P CB 0.568 32.148 31.700 -0.200 0.000 0.855 365 A N 2.963 125.744 122.820 -0.064 0.000 2.734 365 A HA 0.071 4.364 4.320 -0.044 0.000 0.296 365 A C 1.272 178.577 177.584 -0.465 0.000 1.474 365 A CA 1.018 52.831 52.037 -0.373 0.000 0.735 365 A CB -2.382 16.567 19.000 -0.086 0.000 1.062 365 A HN 1.124 nan 8.150 nan 0.000 0.463 366 G N -1.898 106.613 108.800 -0.480 0.000 2.157 366 G HA2 -0.213 3.720 3.960 -0.044 0.000 0.239 366 G HA3 -0.213 3.720 3.960 -0.044 0.000 0.239 366 G C 0.112 174.952 174.900 -0.100 0.000 0.982 366 G CA 0.669 45.761 45.100 -0.013 0.000 0.650 366 G HN 1.268 nan 8.290 nan 0.000 0.527 367 R N 0.229 120.584 120.500 -0.242 0.000 2.486 367 R HA 0.738 5.051 4.340 -0.044 0.000 0.286 367 R C 0.141 176.428 176.300 -0.022 0.000 0.999 367 R CA 0.176 56.048 56.100 -0.379 0.000 0.993 367 R CB 1.530 31.563 30.300 -0.444 0.000 1.084 367 R HN 0.527 nan 8.270 nan 0.000 0.487 368 A N 1.870 124.873 122.820 0.305 0.000 2.342 368 A HA 0.311 4.604 4.320 -0.044 0.000 0.323 368 A C 0.824 178.506 177.584 0.165 0.000 1.125 368 A CA -0.799 51.368 52.037 0.216 0.000 0.785 368 A CB 0.609 19.751 19.000 0.237 0.000 1.221 368 A HN 0.939 nan 8.150 nan 0.000 0.463 369 I N 0.633 121.260 120.570 0.096 0.000 2.315 369 I HA 0.046 4.189 4.170 -0.044 0.000 0.248 369 I C -1.226 174.933 176.117 0.070 0.000 1.117 369 I CA 1.374 62.719 61.300 0.075 0.000 1.404 369 I CB -1.071 36.971 38.000 0.069 0.000 1.071 369 I HN 0.369 nan 8.210 nan 0.000 0.419 370 P HA -0.098 nan 4.420 nan 0.000 0.234 370 P C 0.006 177.316 177.300 0.016 0.000 1.167 370 P CA 0.886 64.017 63.100 0.052 0.000 0.763 370 P CB -0.395 31.344 31.700 0.064 0.000 0.835 371 N N 0.649 119.346 118.700 -0.005 0.000 2.439 371 N HA 0.134 4.847 4.740 -0.044 0.000 0.243 371 N C 1.195 176.648 175.510 -0.095 0.000 1.088 371 N CA 0.043 53.019 53.050 -0.123 0.000 0.940 371 N CB 0.783 39.046 38.487 -0.374 0.000 1.180 371 N HN -0.150 nan 8.380 nan 0.000 0.505 372 A N 5.019 127.800 122.820 -0.065 0.000 1.927 372 A HA -0.210 4.083 4.320 -0.044 0.000 0.220 372 A C 2.108 179.671 177.584 -0.034 0.000 1.185 372 A CA 1.475 53.493 52.037 -0.033 0.000 0.639 372 A CB -0.389 18.597 19.000 -0.023 0.000 0.820 372 A HN 0.770 nan 8.150 nan 0.000 0.451 373 K N -1.181 119.175 120.400 -0.073 0.000 2.057 373 K HA -0.191 4.102 4.320 -0.044 0.000 0.207 373 K C 1.872 178.497 176.600 0.041 0.000 1.049 373 K CA 1.627 57.893 56.287 -0.035 0.000 0.931 373 K CB -0.331 32.136 32.500 -0.054 0.000 0.714 373 K HN 0.808 nan 8.250 nan 0.000 0.440 374 H N -0.479 118.576 119.070 -0.025 0.000 2.321 374 H HA -0.080 4.449 4.556 -0.045 0.000 0.300 374 H C 2.437 177.716 175.328 -0.080 0.000 1.087 374 H CA 1.133 57.151 56.048 -0.051 0.000 1.319 374 H CB 0.100 29.838 29.762 -0.040 0.000 1.379 374 H HN 0.133 nan 8.280 nan 0.000 0.501 375 R N 0.536 121.080 120.500 0.073 0.000 2.112 375 R HA -0.196 4.117 4.340 -0.044 0.000 0.242 375 R C 2.641 178.932 176.300 -0.016 0.000 1.137 375 R CA 1.270 57.374 56.100 0.008 0.000 0.944 375 R CB -0.411 29.899 30.300 0.018 0.000 0.857 375 R HN 0.302 nan 8.270 nan 0.000 0.435 376 A N 1.491 124.311 122.820 -0.001 0.000 1.940 376 A HA -0.230 4.064 4.320 -0.044 0.000 0.219 376 A C 1.957 179.527 177.584 -0.023 0.000 1.176 376 A CA 1.892 53.925 52.037 -0.006 0.000 0.631 376 A CB -0.548 18.452 19.000 0.000 0.000 0.814 376 A HN 0.641 nan 8.150 nan 0.000 0.446 377 E N -1.510 118.675 120.200 -0.026 0.000 2.358 377 E HA -0.094 4.230 4.350 -0.044 0.000 0.195 377 E C 1.641 178.164 176.600 -0.129 0.000 1.010 377 E CA 0.773 57.141 56.400 -0.054 0.000 0.856 377 E CB -0.191 29.493 29.700 -0.026 0.000 0.795 377 E HN 0.432 nan 8.360 nan 0.000 0.504 378 M N 1.143 120.632 119.600 -0.186 0.000 2.248 378 M HA 0.017 4.470 4.480 -0.044 0.000 0.265 378 M C 1.832 177.980 176.300 -0.253 0.000 1.079 378 M CA 1.188 56.257 55.300 -0.386 0.000 1.150 378 M CB -0.444 31.837 32.600 -0.532 0.000 1.366 378 M HN 0.146 nan 8.290 nan 0.000 0.433 379 E N 0.026 120.171 120.200 -0.092 0.000 2.085 379 E HA -0.227 4.097 4.350 -0.044 0.000 0.194 379 E C 2.087 178.705 176.600 0.031 0.000 0.994 379 E CA 1.131 57.542 56.400 0.018 0.000 0.801 379 E CB -0.117 29.597 29.700 0.023 0.000 0.743 379 E HN 0.385 nan 8.360 nan 0.000 0.453 380 K N 0.847 121.243 120.400 -0.006 0.000 2.009 380 K HA -0.151 4.142 4.320 -0.044 0.000 0.210 380 K C 2.207 178.820 176.600 0.021 0.000 1.049 380 K CA 1.078 57.367 56.287 0.004 0.000 0.929 380 K CB -0.146 32.344 32.500 -0.016 0.000 0.714 380 K HN 0.115 nan 8.250 nan 0.000 0.440 381 L N -0.674 120.537 121.223 -0.019 0.000 2.141 381 L HA -0.173 4.140 4.340 -0.044 0.000 0.209 381 L C 1.919 178.906 176.870 0.194 0.000 1.094 381 L CA 0.747 55.597 54.840 0.016 0.000 0.763 381 L CB -0.259 41.741 42.059 -0.099 0.000 0.908 381 L HN 0.359 nan 8.230 nan 0.000 0.437 382 W N -0.075 121.238 121.300 0.021 0.000 3.290 382 W HA 0.309 4.943 4.660 -0.044 0.000 0.287 382 W C 1.382 177.899 176.519 -0.003 0.000 1.288 382 W CA 0.307 57.661 57.345 0.016 0.000 1.725 382 W CB -0.811 28.643 29.460 -0.011 0.000 1.103 382 W HN 0.227 nan 8.180 nan 0.000 0.670 383 G N 1.747 110.663 108.800 0.192 0.000 2.314 383 G HA2 -0.284 3.649 3.960 -0.044 0.000 0.292 383 G HA3 -0.284 3.649 3.960 -0.044 0.000 0.292 383 G C -0.209 174.744 174.900 0.088 0.000 1.059 383 G CA -0.067 45.095 45.100 0.102 0.000 0.982 383 G HN 0.152 nan 8.290 nan 0.000 0.505 384 L N -0.376 120.910 121.223 0.106 0.000 2.375 384 L HA 0.547 4.860 4.340 -0.044 0.000 0.268 384 L C -1.479 175.423 176.870 0.054 0.000 1.058 384 L CA -2.501 52.390 54.840 0.086 0.000 0.803 384 L CB 0.896 43.031 42.059 0.127 0.000 1.212 384 L HN -0.061 nan 8.230 nan 0.000 0.451 385 P HA -0.019 nan 4.420 nan 0.000 0.266 385 P C -0.557 176.764 177.300 0.035 0.000 1.193 385 P CA -0.122 62.997 63.100 0.032 0.000 0.770 385 P CB 0.412 32.129 31.700 0.028 0.000 0.836 386 E N 1.028 121.244 120.200 0.027 0.000 2.413 386 E HA 0.189 4.512 4.350 -0.044 0.000 0.263 386 E C 1.116 177.732 176.600 0.027 0.000 1.015 386 E CA 0.792 57.207 56.400 0.025 0.000 0.916 386 E CB -0.195 29.516 29.700 0.018 0.000 0.947 386 E HN 0.751 nan 8.360 nan 0.000 0.440 387 G N 3.907 112.724 108.800 0.029 0.000 2.168 387 G HA2 -0.364 3.569 3.960 -0.044 0.000 0.263 387 G HA3 -0.364 3.569 3.960 -0.044 0.000 0.263 387 G C 0.978 175.902 174.900 0.041 0.000 0.977 387 G CA 0.671 45.790 45.100 0.031 0.000 0.659 387 G HN 0.681 nan 8.290 nan 0.000 0.533 388 R N -0.182 120.347 120.500 0.048 0.000 2.066 388 R HA 0.121 4.435 4.340 -0.044 0.000 0.232 388 R C 1.373 177.719 176.300 0.076 0.000 1.131 388 R CA 0.975 57.112 56.100 0.062 0.000 0.955 388 R CB -0.200 30.141 30.300 0.069 0.000 0.851 388 R HN 0.529 nan 8.270 nan 0.000 0.432 389 I N 2.369 122.986 120.570 0.078 0.000 2.505 389 I HA 0.027 4.171 4.170 -0.044 0.000 0.287 389 I C 0.500 176.657 176.117 0.067 0.000 1.104 389 I CA -0.440 60.911 61.300 0.085 0.000 1.387 389 I CB 0.995 39.039 38.000 0.074 0.000 1.404 389 I HN 0.188 nan 8.210 nan 0.000 0.528 390 A N 9.234 132.099 122.820 0.074 0.000 2.561 390 A HA 0.130 4.423 4.320 -0.044 0.000 0.234 390 A C -1.539 176.076 177.584 0.051 0.000 1.055 390 A CA -0.646 51.426 52.037 0.059 0.000 0.756 390 A CB -0.304 18.733 19.000 0.062 0.000 0.986 390 A HN 0.617 nan 8.150 nan 0.000 0.505 391 P HA 0.065 nan 4.420 nan 0.000 0.235 391 P C -0.116 177.209 177.300 0.043 0.000 1.177 391 P CA 0.874 63.997 63.100 0.038 0.000 0.785 391 P CB 0.296 32.014 31.700 0.031 0.000 0.885 392 E N 0.263 120.486 120.200 0.039 0.000 2.227 392 E HA 0.396 4.720 4.350 -0.044 0.000 0.268 392 E C -2.697 173.928 176.600 0.043 0.000 0.907 392 E CA -2.808 53.616 56.400 0.040 0.000 0.786 392 E CB 0.893 30.607 29.700 0.024 0.000 1.191 392 E HN -0.017 nan 8.360 nan 0.000 0.411 393 P HA 0.044 nan 4.420 nan 0.000 0.271 393 P C 0.192 177.510 177.300 0.031 0.000 1.218 393 P CA 0.025 63.181 63.100 0.094 0.000 0.780 393 P CB 0.581 32.380 31.700 0.165 0.000 0.901 394 G N 1.189 110.011 108.800 0.036 0.000 2.529 394 G HA2 0.109 4.042 3.960 -0.044 0.000 0.277 394 G HA3 0.109 4.042 3.960 -0.044 0.000 0.277 394 G C -0.915 173.951 174.900 -0.056 0.000 1.383 394 G CA -0.321 44.739 45.100 -0.067 0.000 1.050 394 G HN 0.348 nan 8.290 nan 0.000 0.526 395 Y N 1.184 121.522 120.300 0.063 0.000 2.436 395 Y HA 0.163 4.686 4.550 -0.044 0.000 0.336 395 Y C 1.600 177.528 175.900 0.046 0.000 1.049 395 Y CA -0.577 57.503 58.100 -0.032 0.000 1.294 395 Y CB -0.266 38.142 38.460 -0.086 0.000 1.179 395 Y HN 0.519 nan 8.280 nan 0.000 0.520 396 H N 0.457 119.682 119.070 0.258 0.000 2.822 396 H HA 0.032 4.562 4.556 -0.044 0.000 0.373 396 H C 0.446 175.894 175.328 0.201 0.000 1.223 396 H CA 0.490 56.663 56.048 0.208 0.000 1.436 396 H CB 0.595 30.432 29.762 0.125 0.000 1.439 396 H HN 0.683 nan 8.280 nan 0.000 0.618 397 T N 1.918 116.699 114.554 0.378 0.000 2.684 397 T HA -0.143 4.180 4.350 -0.044 0.000 0.267 397 T C 2.298 177.123 174.700 0.207 0.000 1.036 397 T CA 1.610 63.887 62.100 0.296 0.000 1.148 397 T CB -0.278 68.784 68.868 0.325 0.000 0.863 397 T HN 0.480 nan 8.240 nan 0.000 0.436 398 V N 1.806 121.852 119.914 0.220 0.000 2.287 398 V HA -0.197 3.897 4.120 -0.044 0.000 0.248 398 V C 2.914 179.005 176.094 -0.006 0.000 1.053 398 V CA 1.776 64.138 62.300 0.103 0.000 1.027 398 V CB -1.282 30.607 31.823 0.109 0.000 0.646 398 V HN 0.552 nan 8.190 nan 0.000 0.447 399 A N -0.299 122.403 122.820 -0.198 0.000 1.972 399 A HA -0.193 4.100 4.320 -0.044 0.000 0.219 399 A C 2.151 179.484 177.584 -0.417 0.000 1.169 399 A CA 2.038 53.856 52.037 -0.364 0.000 0.635 399 A CB -0.544 18.057 19.000 -0.666 0.000 0.810 399 A HN 0.455 nan 8.150 nan 0.000 0.446 400 L N -1.475 119.589 121.223 -0.264 0.000 1.994 400 L HA -0.044 4.270 4.340 -0.044 0.000 0.208 400 L C 2.082 178.686 176.870 -0.443 0.000 1.071 400 L CA 2.028 56.665 54.840 -0.338 0.000 0.745 400 L CB -0.862 41.136 42.059 -0.103 0.000 0.892 400 L HN 0.353 nan 8.230 nan 0.000 0.431 401 F N -0.171 119.603 119.950 -0.293 0.000 2.558 401 F HA -0.032 4.469 4.527 -0.045 0.000 0.298 401 F C 2.320 177.978 175.800 -0.237 0.000 1.119 401 F CA 0.802 58.644 58.000 -0.263 0.000 1.451 401 F CB -0.168 38.672 39.000 -0.267 0.000 1.091 401 F HN 0.215 nan 8.300 nan 0.000 0.563 402 E N 0.120 120.251 120.200 -0.115 0.000 2.072 402 E HA -0.151 4.173 4.350 -0.044 0.000 0.190 402 E C 2.426 178.895 176.600 -0.218 0.000 0.982 402 E CA 0.978 57.292 56.400 -0.143 0.000 0.803 402 E CB -0.261 29.357 29.700 -0.137 0.000 0.755 402 E HN 0.333 nan 8.360 nan 0.000 0.453 403 A N 1.048 123.627 122.820 -0.402 0.000 1.972 403 A HA -0.153 4.141 4.320 -0.044 0.000 0.219 403 A C 2.133 179.517 177.584 -0.332 0.000 1.169 403 A CA 0.847 52.611 52.037 -0.454 0.000 0.635 403 A CB -0.459 17.975 19.000 -0.944 0.000 0.810 403 A HN 0.210 nan 8.150 nan 0.000 0.446 404 L N 0.058 121.079 121.223 -0.336 0.000 2.017 404 L HA -0.058 4.256 4.340 -0.044 0.000 0.208 404 L C 2.450 179.211 176.870 -0.182 0.000 1.073 404 L CA 2.317 56.983 54.840 -0.290 0.000 0.745 404 L CB -0.939 40.918 42.059 -0.336 0.000 0.894 404 L HN 0.309 nan 8.230 nan 0.000 0.432 405 G N -1.133 107.618 108.800 -0.081 0.000 2.422 405 G HA2 -0.251 3.682 3.960 -0.044 0.000 0.218 405 G HA3 -0.251 3.682 3.960 -0.044 0.000 0.218 405 G C 1.752 176.711 174.900 0.099 0.000 1.146 405 G CA 0.666 45.793 45.100 0.046 0.000 0.769 405 G HN 0.372 nan 8.290 nan 0.000 0.547 406 R N -0.227 120.261 120.500 -0.020 0.000 2.189 406 R HA 0.115 4.428 4.340 -0.044 0.000 0.218 406 R C 1.872 178.166 176.300 -0.010 0.000 1.074 406 R CA 0.624 56.719 56.100 -0.008 0.000 0.991 406 R CB -0.080 30.187 30.300 -0.056 0.000 0.883 406 R HN 0.443 nan 8.270 nan 0.000 0.457 407 G N 0.940 109.636 108.800 -0.174 0.000 2.132 407 G HA2 -0.214 3.719 3.960 -0.044 0.000 0.234 407 G HA3 -0.214 3.719 3.960 -0.044 0.000 0.234 407 G C 0.184 174.929 174.900 -0.260 0.000 0.989 407 G CA 0.370 45.244 45.100 -0.378 0.000 0.676 407 G HN 0.286 nan 8.290 nan 0.000 0.522 408 D N -0.510 119.781 120.400 -0.183 0.000 2.162 408 D HA 0.080 4.693 4.640 -0.044 0.000 0.203 408 D C 1.383 177.634 176.300 -0.082 0.000 0.967 408 D CA 0.866 54.808 54.000 -0.096 0.000 0.840 408 D CB 0.308 41.100 40.800 -0.014 0.000 0.972 408 D HN 0.347 nan 8.370 nan 0.000 0.482 409 V N 1.512 121.336 119.914 -0.149 0.000 2.383 409 V HA 0.134 4.228 4.120 -0.044 0.000 0.275 409 V C 0.915 176.874 176.094 -0.225 0.000 1.036 409 V CA -0.150 62.076 62.300 -0.124 0.000 0.889 409 V CB 1.818 33.566 31.823 -0.124 0.000 0.985 409 V HN -0.090 nan 8.190 nan 0.000 0.459 410 K N 2.344 122.618 120.400 -0.209 0.000 2.335 410 K HA 0.260 4.553 4.320 -0.044 0.000 0.195 410 K C 0.124 176.615 176.600 -0.181 0.000 1.058 410 K CA 0.339 56.479 56.287 -0.245 0.000 0.988 410 K CB 0.578 32.909 32.500 -0.282 0.000 0.880 410 K HN 0.605 nan 8.250 nan 0.000 0.513 411 C N 1.227 120.394 119.300 -0.221 0.000 2.408 411 C HA 0.613 5.046 4.460 -0.044 0.000 0.321 411 C C -0.642 174.243 174.990 -0.174 0.000 1.245 411 C CA -0.961 57.846 59.018 -0.352 0.000 1.523 411 C CB 0.644 27.757 27.740 -1.045 0.000 2.178 411 C HN 0.382 nan 8.230 nan 0.000 0.488 412 M N 3.809 123.394 119.600 -0.026 0.000 2.326 412 M HA 0.615 5.069 4.480 -0.044 0.000 0.292 412 M C -1.629 174.813 176.300 0.237 0.000 1.081 412 M CA -0.409 54.977 55.300 0.144 0.000 0.919 412 M CB 1.175 33.720 32.600 -0.092 0.000 1.634 412 M HN 0.649 nan 8.290 nan 0.000 0.451 413 I N 5.673 126.425 120.570 0.304 0.000 2.325 413 I HA 0.333 4.476 4.170 -0.044 0.000 0.291 413 I C -0.645 175.329 176.117 -0.239 0.000 1.019 413 I CA -0.302 61.004 61.300 0.010 0.000 1.302 413 I CB 0.939 38.951 38.000 0.019 0.000 1.401 413 I HN 0.593 nan 8.210 nan 0.000 0.485 414 I N 6.431 126.895 120.570 -0.177 0.000 2.328 414 I HA 0.264 4.408 4.170 -0.044 0.000 0.287 414 I C -0.512 175.468 176.117 -0.228 0.000 1.012 414 I CA -0.276 60.941 61.300 -0.138 0.000 1.195 414 I CB 1.378 39.422 38.000 0.073 0.000 1.350 414 I HN 0.589 nan 8.210 nan 0.000 0.464 415 C N 6.289 125.341 119.300 -0.414 0.000 2.340 415 C HA 0.342 4.776 4.460 -0.044 0.000 0.323 415 C C 0.796 175.712 174.990 -0.123 0.000 1.260 415 C CA -0.202 58.649 59.018 -0.278 0.000 1.464 415 C CB -0.031 27.466 27.740 -0.405 0.000 2.156 415 C HN 1.001 nan 8.230 nan 0.000 0.476 416 E N 2.977 123.185 120.200 0.015 0.000 2.476 416 E HA -0.206 4.118 4.350 -0.044 0.000 0.251 416 E C -0.169 176.479 176.600 0.080 0.000 1.130 416 E CA 1.209 57.670 56.400 0.100 0.000 0.736 416 E CB -0.910 28.884 29.700 0.156 0.000 1.298 416 E HN 0.889 nan 8.360 nan 0.000 0.400 417 T N -0.708 113.873 114.554 0.046 0.000 2.821 417 T HA 0.475 4.798 4.350 -0.044 0.000 0.306 417 T C -1.601 173.162 174.700 0.106 0.000 1.313 417 T CA -0.561 61.568 62.100 0.047 0.000 1.012 417 T CB 1.491 70.308 68.868 -0.086 0.000 1.298 417 T HN 0.086 nan 8.240 nan 0.000 0.502 418 N N 2.081 120.842 118.700 0.103 0.000 2.765 418 N HA 0.374 5.087 4.740 -0.044 0.000 0.277 418 N C -2.034 173.538 175.510 0.103 0.000 1.750 418 N CA -1.973 51.143 53.050 0.110 0.000 0.827 418 N CB 1.298 39.825 38.487 0.066 0.000 1.200 418 N HN 0.320 nan 8.380 nan 0.000 0.494 419 P HA -0.071 nan 4.420 nan 0.000 0.219 419 P C 0.813 178.030 177.300 -0.138 0.000 1.146 419 P CA 0.786 63.828 63.100 -0.096 0.000 0.808 419 P CB 0.236 31.749 31.700 -0.313 0.000 0.779 420 A N -1.877 120.948 122.820 0.008 0.000 2.239 420 A HA -0.110 4.184 4.320 -0.044 0.000 0.209 420 A C 1.824 179.571 177.584 0.271 0.000 1.171 420 A CA 1.096 53.212 52.037 0.132 0.000 0.768 420 A CB -1.457 17.646 19.000 0.173 0.000 0.790 420 A HN 0.317 nan 8.150 nan 0.000 0.478 421 H N -2.160 116.946 119.070 0.059 0.000 3.266 421 H HA 0.039 4.569 4.556 -0.044 0.000 0.246 421 H C 1.787 177.107 175.328 -0.012 0.000 0.998 421 H CA 1.033 57.118 56.048 0.062 0.000 1.152 421 H CB 0.825 30.636 29.762 0.082 0.000 1.466 421 H HN 0.448 nan 8.280 nan 0.000 0.481 422 T N -1.113 113.505 114.554 0.106 0.000 3.003 422 T HA 0.293 4.617 4.350 -0.044 0.000 0.261 422 T C 0.467 175.105 174.700 -0.104 0.000 1.003 422 T CA -0.361 61.698 62.100 -0.067 0.000 0.917 422 T CB 0.197 68.984 68.868 -0.134 0.000 1.084 422 T HN 0.010 nan 8.240 nan 0.000 0.522 423 L N 3.432 124.587 121.223 -0.113 0.000 2.417 423 L HA 0.412 4.726 4.340 -0.044 0.000 0.268 423 L C -2.153 174.670 176.870 -0.079 0.000 1.158 423 L CA -2.393 52.364 54.840 -0.139 0.000 0.819 423 L CB 0.797 42.617 42.059 -0.398 0.000 1.112 423 L HN 0.034 nan 8.230 nan 0.000 0.458 424 P HA 0.055 nan 4.420 nan 0.000 0.278 424 P C -0.567 176.650 177.300 -0.137 0.000 1.238 424 P CA -0.222 62.819 63.100 -0.098 0.000 0.794 424 P CB 0.864 32.336 31.700 -0.381 0.000 0.955 425 N N 1.222 119.872 118.700 -0.084 0.000 2.753 425 N HA -0.129 4.585 4.740 -0.044 0.000 0.252 425 N C 0.312 175.710 175.510 -0.186 0.000 1.071 425 N CA 0.232 53.214 53.050 -0.114 0.000 0.690 425 N CB -1.559 36.859 38.487 -0.115 0.000 0.906 425 N HN 0.411 nan 8.380 nan 0.000 0.552 426 L N -0.118 120.961 121.223 -0.239 0.000 2.275 426 L HA -0.062 4.252 4.340 -0.044 0.000 0.215 426 L C 1.839 178.392 176.870 -0.529 0.000 1.119 426 L CA 0.695 55.247 54.840 -0.480 0.000 0.790 426 L CB -0.249 41.462 42.059 -0.580 0.000 0.919 426 L HN 0.334 nan 8.230 nan 0.000 0.443 427 N N 0.346 118.893 118.700 -0.255 0.000 2.223 427 N HA -0.209 4.505 4.740 -0.044 0.000 0.185 427 N C 1.742 177.199 175.510 -0.088 0.000 1.016 427 N CA 1.083 54.062 53.050 -0.118 0.000 0.863 427 N CB -0.063 38.388 38.487 -0.060 0.000 0.983 427 N HN 0.386 nan 8.380 nan 0.000 0.429 428 K N 1.175 121.505 120.400 -0.117 0.000 2.001 428 K HA -0.033 4.260 4.320 -0.044 0.000 0.208 428 K C 1.873 178.415 176.600 -0.096 0.000 1.048 428 K CA 0.901 57.135 56.287 -0.089 0.000 0.932 428 K CB -0.078 32.366 32.500 -0.093 0.000 0.715 428 K HN -0.155 nan 8.250 nan 0.000 0.437 429 V N 1.727 121.536 119.914 -0.175 0.000 2.287 429 V HA -0.273 3.820 4.120 -0.044 0.000 0.248 429 V C 2.411 178.432 176.094 -0.122 0.000 1.053 429 V CA 2.065 64.250 62.300 -0.192 0.000 1.027 429 V CB -0.825 30.795 31.823 -0.339 0.000 0.646 429 V HN 0.430 nan 8.190 nan 0.000 0.447 430 H N 0.168 119.135 119.070 -0.172 0.000 2.289 430 H HA -0.127 4.403 4.556 -0.044 0.000 0.296 430 H C 2.361 177.653 175.328 -0.060 0.000 1.091 430 H CA 1.514 57.456 56.048 -0.176 0.000 1.274 430 H CB -0.537 29.221 29.762 -0.008 0.000 1.364 430 H HN 0.232 nan 8.280 nan 0.000 0.490 431 K N 0.688 121.151 120.400 0.105 0.000 2.032 431 K HA -0.171 4.122 4.320 -0.044 0.000 0.218 431 K C 2.280 178.912 176.600 0.053 0.000 1.054 431 K CA 1.498 57.824 56.287 0.065 0.000 0.941 431 K CB -0.661 31.855 32.500 0.027 0.000 0.720 431 K HN 0.322 nan 8.250 nan 0.000 0.449 432 A N 0.787 123.625 122.820 0.030 0.000 1.933 432 A HA -0.144 4.149 4.320 -0.044 0.000 0.218 432 A C 2.231 179.850 177.584 0.058 0.000 1.175 432 A CA 1.893 53.955 52.037 0.042 0.000 0.628 432 A CB -0.406 18.612 19.000 0.031 0.000 0.814 432 A HN 0.342 nan 8.150 nan 0.000 0.444 433 M N 0.010 119.619 119.600 0.016 0.000 2.476 433 M HA -0.037 4.416 4.480 -0.044 0.000 0.262 433 M C 0.940 177.318 176.300 0.130 0.000 1.079 433 M CA 0.918 56.208 55.300 -0.016 0.000 1.104 433 M CB -0.060 32.332 32.600 -0.347 0.000 1.409 433 M HN 0.329 nan 8.290 nan 0.000 0.467 434 S N -1.599 114.204 115.700 0.172 0.000 2.582 434 S HA 0.062 4.506 4.470 -0.044 0.000 0.234 434 S C 0.072 174.759 174.600 0.145 0.000 0.961 434 S CA -0.386 57.942 58.200 0.213 0.000 0.953 434 S CB -0.772 62.554 63.200 0.210 0.000 0.800 434 S HN 0.451 nan 8.310 nan 0.000 0.471 435 H N 2.965 122.061 119.070 0.044 0.000 3.107 435 H HA 0.066 4.596 4.556 -0.044 0.000 0.301 435 H C -1.856 173.488 175.328 0.027 0.000 0.981 435 H CA -1.091 54.967 56.048 0.016 0.000 1.443 435 H CB 0.747 30.497 29.762 -0.019 0.000 1.479 435 H HN -0.024 nan 8.280 nan 0.000 0.564 436 P HA -0.170 nan 4.420 nan 0.000 0.220 436 P C 0.248 177.658 177.300 0.183 0.000 1.144 436 P CA 1.264 64.409 63.100 0.075 0.000 0.800 436 P CB 0.353 32.030 31.700 -0.038 0.000 0.772 437 E N -1.383 119.058 120.200 0.402 0.000 2.583 437 E HA 0.089 4.413 4.350 -0.044 0.000 0.213 437 E C 0.297 176.957 176.600 0.099 0.000 0.989 437 E CA 0.126 56.663 56.400 0.229 0.000 0.991 437 E CB 0.080 29.899 29.700 0.198 0.000 1.040 437 E HN 0.228 nan 8.360 nan 0.000 0.481 438 S N 0.805 116.576 115.700 0.117 0.000 2.548 438 S HA 0.291 4.734 4.470 -0.044 0.000 0.277 438 S C -0.216 174.462 174.600 0.130 0.000 1.315 438 S CA -0.655 57.554 58.200 0.016 0.000 1.050 438 S CB 0.442 63.637 63.200 -0.008 0.000 0.918 438 S HN 0.133 nan 8.310 nan 0.000 0.497 439 F N 4.315 124.219 119.950 -0.076 0.000 2.332 439 F HA 0.573 5.074 4.527 -0.044 0.000 0.368 439 F C -0.817 174.973 175.800 -0.016 0.000 1.110 439 F CA -1.689 56.287 58.000 -0.039 0.000 1.087 439 F CB 0.249 39.211 39.000 -0.063 0.000 1.235 439 F HN 0.562 nan 8.300 nan 0.000 0.470 440 I N 7.053 127.412 120.570 -0.352 0.000 2.312 440 I HA 0.290 4.434 4.170 -0.044 0.000 0.290 440 I C -0.766 175.076 176.117 -0.459 0.000 1.008 440 I CA -0.910 60.204 61.300 -0.310 0.000 1.226 440 I CB 1.396 39.346 38.000 -0.085 0.000 1.371 440 I HN 0.199 nan 8.210 nan 0.000 0.468 441 V N 6.008 125.698 119.914 -0.374 0.000 2.350 441 V HA 0.248 4.341 4.120 -0.044 0.000 0.276 441 V C -0.109 175.909 176.094 -0.127 0.000 1.028 441 V CA -0.501 61.637 62.300 -0.269 0.000 0.860 441 V CB 1.115 32.836 31.823 -0.170 0.000 0.990 441 V HN 0.787 nan 8.190 nan 0.000 0.453 442 C N 6.390 125.636 119.300 -0.090 0.000 2.319 442 C HA 0.583 5.016 4.460 -0.044 0.000 0.335 442 C C 0.376 175.348 174.990 -0.031 0.000 1.274 442 C CA -0.734 58.259 59.018 -0.042 0.000 1.806 442 C CB 0.224 27.964 27.740 -0.001 0.000 2.329 442 C HN 0.729 nan 8.230 nan 0.000 0.524 443 I N 3.522 124.082 120.570 -0.016 0.000 2.307 443 I HA 0.366 4.510 4.170 -0.044 0.000 0.287 443 I C -0.155 175.989 176.117 0.045 0.000 1.054 443 I CA 0.374 61.690 61.300 0.027 0.000 1.218 443 I CB 0.393 38.433 38.000 0.066 0.000 1.398 443 I HN 0.615 nan 8.210 nan 0.000 0.475 444 E N 4.877 125.099 120.200 0.037 0.000 2.278 444 E HA 0.564 4.887 4.350 -0.044 0.000 0.272 444 E C -0.139 176.451 176.600 -0.017 0.000 0.890 444 E CA -0.515 55.913 56.400 0.047 0.000 0.770 444 E CB 1.998 31.733 29.700 0.058 0.000 1.212 444 E HN 0.534 nan 8.360 nan 0.000 0.415 445 A N 4.011 126.783 122.820 -0.080 0.000 2.067 445 A HA 0.201 4.494 4.320 -0.044 0.000 0.217 445 A C -0.045 177.128 177.584 -0.684 0.000 1.156 445 A CA 0.611 52.392 52.037 -0.426 0.000 0.683 445 A CB -0.114 18.503 19.000 -0.637 0.000 0.808 445 A HN 0.396 nan 8.150 nan 0.000 0.455 446 F N -0.777 119.176 119.950 0.006 0.000 2.507 446 F HA 0.391 4.891 4.527 -0.044 0.000 0.328 446 F C -1.792 174.014 175.800 0.009 0.000 1.136 446 F CA -2.344 55.650 58.000 -0.011 0.000 0.930 446 F CB 1.920 40.906 39.000 -0.024 0.000 1.166 446 F HN -0.083 nan 8.300 nan 0.000 0.436 447 P HA -0.113 nan 4.420 nan 0.000 0.234 447 P C 0.440 177.796 177.300 0.093 0.000 1.167 447 P CA 1.191 64.344 63.100 0.089 0.000 0.763 447 P CB 0.202 31.939 31.700 0.061 0.000 0.835 448 D N -0.913 119.561 120.400 0.124 0.000 2.369 448 D HA 0.082 4.695 4.640 -0.044 0.000 0.211 448 D C 0.546 176.910 176.300 0.107 0.000 1.077 448 D CA -0.281 53.776 54.000 0.094 0.000 0.842 448 D CB -0.274 40.572 40.800 0.076 0.000 0.947 448 D HN -0.046 nan 8.370 nan 0.000 0.509 449 A N 1.295 124.194 122.820 0.132 0.000 2.537 449 A HA 0.089 4.383 4.320 -0.044 0.000 0.260 449 A C 1.400 179.065 177.584 0.135 0.000 1.082 449 A CA -0.242 51.878 52.037 0.139 0.000 0.765 449 A CB 0.619 19.710 19.000 0.151 0.000 1.019 449 A HN 0.105 nan 8.150 nan 0.000 0.507 450 V N 3.348 123.364 119.914 0.170 0.000 2.913 450 V HA -0.152 3.941 4.120 -0.044 0.000 0.260 450 V C 2.382 178.595 176.094 0.197 0.000 1.098 450 V CA 2.706 65.102 62.300 0.160 0.000 1.121 450 V CB -0.725 31.218 31.823 0.201 0.000 0.714 450 V HN 1.038 nan 8.190 nan 0.000 0.487 451 T N 0.351 115.043 114.554 0.229 0.000 2.788 451 T HA -0.114 4.210 4.350 -0.044 0.000 0.268 451 T C 1.815 176.660 174.700 0.242 0.000 1.044 451 T CA 1.348 63.621 62.100 0.288 0.000 1.139 451 T CB -0.229 68.758 68.868 0.198 0.000 0.867 451 T HN 0.367 nan 8.240 nan 0.000 0.454 452 L N 1.052 122.354 121.223 0.130 0.000 2.263 452 L HA -0.155 4.158 4.340 -0.044 0.000 0.216 452 L C 2.479 179.351 176.870 0.005 0.000 1.111 452 L CA 1.375 56.253 54.840 0.064 0.000 0.773 452 L CB -0.735 41.350 42.059 0.044 0.000 0.906 452 L HN 0.447 nan 8.230 nan 0.000 0.439 453 E N -0.760 119.404 120.200 -0.059 0.000 2.333 453 E HA -0.209 4.114 4.350 -0.044 0.000 0.198 453 E C 1.391 177.730 176.600 -0.436 0.000 1.007 453 E CA 1.150 57.381 56.400 -0.281 0.000 0.845 453 E CB 0.022 29.443 29.700 -0.466 0.000 0.766 453 E HN 0.597 nan 8.360 nan 0.000 0.507 454 Y N -0.378 119.917 120.300 -0.007 0.000 2.442 454 Y HA 0.307 4.830 4.550 -0.044 0.000 0.250 454 Y C 0.880 176.779 175.900 -0.003 0.000 1.113 454 Y CA -0.335 57.766 58.100 0.003 0.000 1.273 454 Y CB 0.481 38.955 38.460 0.023 0.000 1.138 454 Y HN -0.126 nan 8.280 nan 0.000 0.522 455 A N 0.732 123.608 122.820 0.093 0.000 2.440 455 A HA 0.113 4.407 4.320 -0.044 0.000 0.251 455 A C 0.612 178.195 177.584 -0.002 0.000 1.089 455 A CA 0.041 52.091 52.037 0.023 0.000 0.779 455 A CB 0.199 19.203 19.000 0.007 0.000 1.022 455 A HN 0.365 nan 8.150 nan 0.000 0.492 456 D N 0.409 120.786 120.400 -0.038 0.000 2.379 456 D HA 0.125 4.738 4.640 -0.044 0.000 0.218 456 D C -0.342 175.978 176.300 0.033 0.000 1.006 456 D CA 0.696 54.712 54.000 0.026 0.000 0.893 456 D CB 0.357 41.228 40.800 0.119 0.000 1.019 456 D HN 0.338 nan 8.370 nan 0.000 0.503 457 L N 1.224 122.404 121.223 -0.071 0.000 2.410 457 L HA 0.350 4.664 4.340 -0.044 0.000 0.270 457 L C -1.338 175.484 176.870 -0.081 0.000 0.983 457 L CA -0.816 54.003 54.840 -0.036 0.000 0.822 457 L CB 2.282 44.361 42.059 0.034 0.000 1.285 457 L HN -0.335 nan 8.230 nan 0.000 0.409 458 V N 5.786 125.653 119.914 -0.078 0.000 2.444 458 V HA 0.520 4.614 4.120 -0.044 0.000 0.294 458 V C -0.293 175.716 176.094 -0.142 0.000 1.022 458 V CA -0.630 61.620 62.300 -0.085 0.000 0.850 458 V CB 1.562 33.348 31.823 -0.062 0.000 0.992 458 V HN 0.568 nan 8.190 nan 0.000 0.426 459 L N 6.788 127.935 121.223 -0.126 0.000 2.307 459 L HA 0.540 4.853 4.340 -0.044 0.000 0.284 459 L C -2.347 174.480 176.870 -0.071 0.000 1.023 459 L CA -1.823 52.899 54.840 -0.197 0.000 0.810 459 L CB 2.358 44.353 42.059 -0.106 0.000 1.231 459 L HN 0.402 nan 8.230 nan 0.000 0.423 460 P HA 0.223 nan 4.420 nan 0.000 0.279 460 P C -2.706 174.723 177.300 0.215 0.000 1.318 460 P CA -1.561 61.580 63.100 0.067 0.000 0.819 460 P CB 0.538 32.287 31.700 0.082 0.000 0.927 461 P HA 0.276 nan 4.420 nan 0.000 0.293 461 P C -0.465 176.918 177.300 0.138 0.000 1.291 461 P CA -0.868 62.333 63.100 0.168 0.000 0.867 461 P CB 1.108 32.895 31.700 0.145 0.000 1.074 462 A N 3.330 126.227 122.820 0.129 0.000 2.520 462 A HA 0.275 4.568 4.320 -0.044 0.000 0.245 462 A C -0.421 177.254 177.584 0.153 0.000 1.072 462 A CA 0.032 52.133 52.037 0.108 0.000 0.761 462 A CB -0.860 18.169 19.000 0.048 0.000 1.004 462 A HN 0.574 nan 8.150 nan 0.000 0.499 463 F N 4.639 124.608 119.950 0.032 0.000 2.415 463 F HA 0.516 5.017 4.527 -0.044 0.000 0.348 463 F C 0.420 176.331 175.800 0.185 0.000 1.119 463 F CA -0.504 57.551 58.000 0.092 0.000 1.069 463 F CB 0.398 39.428 39.000 0.050 0.000 1.124 463 F HN 0.954 nan 8.300 nan 0.000 0.472 464 W N 4.249 125.040 121.300 -0.847 0.000 2.450 464 W HA -0.461 4.173 4.660 -0.045 0.000 0.300 464 W C 1.393 177.617 176.519 -0.491 0.000 1.567 464 W CA 2.720 59.542 57.345 -0.872 0.000 1.558 464 W CB -1.564 27.001 29.460 -1.491 0.000 0.906 464 W HN 0.884 nan 8.180 nan 0.000 0.490 465 C N 0.601 119.321 119.300 -0.967 0.000 2.524 465 C HA 0.412 4.846 4.460 -0.044 0.000 0.301 465 C C 1.673 176.393 174.990 -0.450 0.000 1.296 465 C CA 0.514 59.023 59.018 -0.849 0.000 1.683 465 C CB -1.582 25.439 27.740 -1.199 0.000 1.764 465 C HN 0.486 nan 8.230 nan 0.000 0.597 466 E N 1.416 121.446 120.200 -0.283 0.000 2.418 466 E HA -0.028 4.296 4.350 -0.044 0.000 0.197 466 E C 1.195 177.716 176.600 -0.132 0.000 1.026 466 E CA 0.516 56.834 56.400 -0.137 0.000 0.862 466 E CB 0.224 29.914 29.700 -0.017 0.000 0.799 466 E HN 0.777 nan 8.360 nan 0.000 0.518 467 R N 1.019 121.413 120.500 -0.176 0.000 2.795 467 R HA 0.163 4.476 4.340 -0.044 0.000 0.268 467 R C -1.487 174.688 176.300 -0.208 0.000 1.041 467 R CA -0.812 55.195 56.100 -0.155 0.000 0.927 467 R CB 0.186 30.426 30.300 -0.100 0.000 1.235 467 R HN -0.169 nan 8.270 nan 0.000 0.463 468 D N -0.249 120.043 120.400 -0.180 0.000 2.253 468 D HA 0.672 5.285 4.640 -0.044 0.000 0.249 468 D C 0.007 176.180 176.300 -0.212 0.000 1.049 468 D CA -0.358 53.517 54.000 -0.210 0.000 0.929 468 D CB 1.718 42.410 40.800 -0.181 0.000 1.176 468 D HN 0.764 nan 8.370 nan 0.000 0.437 469 G N -0.709 107.931 108.800 -0.267 0.000 2.368 469 G HA2 0.408 4.341 3.960 -0.044 0.000 0.293 469 G HA3 0.408 4.341 3.960 -0.044 0.000 0.293 469 G C -1.678 173.017 174.900 -0.343 0.000 1.467 469 G CA -0.798 44.141 45.100 -0.269 0.000 0.804 469 G HN 0.438 nan 8.290 nan 0.000 0.535 470 V N 0.753 120.470 119.914 -0.328 0.000 2.532 470 V HA 0.595 4.689 4.120 -0.044 0.000 0.295 470 V C -0.944 175.124 176.094 -0.043 0.000 1.041 470 V CA -0.771 61.331 62.300 -0.330 0.000 0.926 470 V CB 1.426 32.812 31.823 -0.729 0.000 0.992 470 V HN 0.579 nan 8.190 nan 0.000 0.457 471 Y N 1.837 122.094 120.300 -0.073 0.000 2.364 471 Y HA 0.698 5.221 4.550 -0.044 0.000 0.340 471 Y C 0.609 176.554 175.900 0.076 0.000 0.975 471 Y CA -1.440 56.674 58.100 0.024 0.000 1.089 471 Y CB 2.088 40.592 38.460 0.073 0.000 1.192 471 Y HN 0.695 nan 8.280 nan 0.000 0.454 472 G N 2.528 111.481 108.800 0.254 0.000 2.370 472 G HA2 0.502 4.435 3.960 -0.044 0.000 0.317 472 G HA3 0.502 4.435 3.960 -0.044 0.000 0.317 472 G C 0.017 175.113 174.900 0.326 0.000 1.162 472 G CA -0.532 44.814 45.100 0.411 0.000 0.922 472 G HN 0.900 nan 8.290 nan 0.000 0.454 473 C N 1.166 120.647 119.300 0.300 0.000 2.596 473 C HA 0.812 5.246 4.460 -0.044 0.000 0.372 473 C C 2.066 177.173 174.990 0.195 0.000 1.881 473 C CA 0.058 59.223 59.018 0.244 0.000 1.902 473 C CB 0.984 28.897 27.740 0.288 0.000 1.922 473 C HN 0.720 nan 8.230 nan 0.000 0.495 474 G N -0.993 107.935 108.800 0.213 0.000 2.848 474 G HA2 0.015 3.948 3.960 -0.044 0.000 0.208 474 G HA3 0.015 3.948 3.960 -0.044 0.000 0.208 474 G C 1.265 176.135 174.900 -0.050 0.000 1.152 474 G CA 0.567 45.753 45.100 0.143 0.000 0.789 474 G HN 0.914 nan 8.290 nan 0.000 0.531 475 E N 0.079 120.128 120.200 -0.250 0.000 2.481 475 E HA 0.113 4.437 4.350 -0.044 0.000 0.198 475 E C 1.052 177.406 176.600 -0.409 0.000 1.027 475 E CA -0.376 55.734 56.400 -0.483 0.000 0.900 475 E CB -0.004 29.046 29.700 -1.083 0.000 0.993 475 E HN 0.279 nan 8.360 nan 0.000 0.482 476 R N -0.104 120.198 120.500 -0.329 0.000 3.892 476 R HA -0.158 4.155 4.340 -0.044 0.000 0.441 476 R C 0.279 176.373 176.300 -0.344 0.000 1.052 476 R CA 0.824 56.611 56.100 -0.522 0.000 1.190 476 R CB -1.827 27.729 30.300 -1.240 0.000 1.808 476 R HN 0.063 nan 8.270 nan 0.000 0.538 477 R N 1.480 121.909 120.500 -0.118 0.000 2.267 477 R HA 0.144 4.458 4.340 -0.044 0.000 0.319 477 R C -0.883 175.608 176.300 0.318 0.000 1.067 477 R CA -0.130 55.992 56.100 0.037 0.000 0.936 477 R CB 0.415 30.738 30.300 0.038 0.000 1.006 477 R HN -0.078 nan 8.270 nan 0.000 0.452 478 Y N 2.120 122.514 120.300 0.157 0.000 2.385 478 Y HA 0.264 4.788 4.550 -0.044 0.000 0.341 478 Y C -0.092 175.856 175.900 0.079 0.000 0.965 478 Y CA -0.994 57.195 58.100 0.148 0.000 1.180 478 Y CB 1.717 40.274 38.460 0.161 0.000 1.139 478 Y HN 0.479 nan 8.280 nan 0.000 0.502 479 S N 4.019 119.846 115.700 0.213 0.000 2.501 479 S HA 0.541 4.984 4.470 -0.044 0.000 0.301 479 S C -0.795 173.782 174.600 -0.038 0.000 1.096 479 S CA -0.763 57.494 58.200 0.094 0.000 1.063 479 S CB 2.148 65.428 63.200 0.133 0.000 1.042 479 S HN 0.495 nan 8.310 nan 0.000 0.494 480 L N 2.529 123.682 121.223 -0.117 0.000 2.334 480 L HA 0.564 4.878 4.340 -0.044 0.000 0.277 480 L C -0.257 176.506 176.870 -0.178 0.000 1.075 480 L CA 0.474 55.184 54.840 -0.217 0.000 0.804 480 L CB 1.122 43.029 42.059 -0.252 0.000 1.174 480 L HN 0.639 nan 8.230 nan 0.000 0.438 481 T N 4.121 118.529 114.554 -0.243 0.000 2.779 481 T HA 0.428 4.752 4.350 -0.044 0.000 0.280 481 T C -0.412 174.126 174.700 -0.270 0.000 0.987 481 T CA -0.476 61.468 62.100 -0.261 0.000 0.966 481 T CB 0.887 69.548 68.868 -0.345 0.000 0.933 481 T HN 0.632 nan 8.240 nan 0.000 0.442 482 E N 1.612 121.669 120.200 -0.238 0.000 2.280 482 E HA 0.307 4.630 4.350 -0.044 0.000 0.261 482 E C -0.027 176.421 176.600 -0.254 0.000 1.088 482 E CA -0.910 55.361 56.400 -0.214 0.000 0.915 482 E CB 1.227 30.831 29.700 -0.160 0.000 1.141 482 E HN 0.364 nan 8.360 nan 0.000 0.433 483 K N 0.748 121.019 120.400 -0.215 0.000 2.339 483 K HA 0.224 4.517 4.320 -0.044 0.000 0.286 483 K C -0.150 176.330 176.600 -0.201 0.000 1.050 483 K CA 0.076 56.231 56.287 -0.219 0.000 0.956 483 K CB 0.888 33.289 32.500 -0.165 0.000 0.990 483 K HN 0.586 nan 8.250 nan 0.000 0.475 484 A N 4.376 127.053 122.820 -0.238 0.000 1.993 484 A HA 0.145 4.439 4.320 -0.044 0.000 0.207 484 A C 0.290 177.779 177.584 -0.158 0.000 1.224 484 A CA 0.819 52.732 52.037 -0.206 0.000 0.749 484 A CB 0.231 19.075 19.000 -0.260 0.000 0.884 484 A HN 0.561 nan 8.150 nan 0.000 0.467 485 V N -3.031 116.794 119.914 -0.149 0.000 3.159 485 V HA 0.570 4.664 4.120 -0.044 0.000 0.308 485 V C -1.853 174.195 176.094 -0.076 0.000 1.190 485 V CA -1.295 60.947 62.300 -0.098 0.000 1.037 485 V CB 1.475 33.254 31.823 -0.073 0.000 1.060 485 V HN 0.060 nan 8.190 nan 0.000 0.437 486 D N 2.497 122.868 120.400 -0.048 0.000 2.372 486 D HA 0.460 5.074 4.640 -0.044 0.000 0.243 486 D C -2.550 173.746 176.300 -0.007 0.000 1.121 486 D CA -0.972 53.008 54.000 -0.032 0.000 0.898 486 D CB 1.076 41.861 40.800 -0.024 0.000 1.202 486 D HN 0.569 nan 8.370 nan 0.000 0.428 487 P HA 0.182 nan 4.420 nan 0.000 0.271 487 P C -2.305 175.017 177.300 0.037 0.000 1.216 487 P CA -0.997 62.123 63.100 0.034 0.000 0.771 487 P CB -0.007 31.716 31.700 0.038 0.000 0.864 488 P HA 0.092 nan 4.420 nan 0.000 0.273 488 P C 0.765 178.095 177.300 0.051 0.000 1.250 488 P CA 0.261 63.386 63.100 0.041 0.000 0.793 488 P CB 0.264 31.986 31.700 0.037 0.000 1.011 489 G N 1.790 110.619 108.800 0.048 0.000 2.652 489 G HA2 -0.322 3.611 3.960 -0.044 0.000 0.318 489 G HA3 -0.322 3.611 3.960 -0.044 0.000 0.318 489 G C 0.196 175.153 174.900 0.095 0.000 1.295 489 G CA 0.614 45.752 45.100 0.064 0.000 0.999 489 G HN 0.646 nan 8.290 nan 0.000 0.548 490 Q N -0.374 119.517 119.800 0.150 0.000 2.225 490 Q HA 0.382 4.696 4.340 -0.044 0.000 0.259 490 Q C 0.074 176.301 176.000 0.378 0.000 0.872 490 Q CA -0.506 55.454 55.803 0.261 0.000 1.042 490 Q CB 0.521 29.488 28.738 0.382 0.000 1.142 490 Q HN 0.513 nan 8.270 nan 0.000 0.463 491 C N 1.845 121.280 119.300 0.225 0.000 2.648 491 C HA 0.273 4.706 4.460 -0.044 0.000 0.419 491 C C 0.717 175.796 174.990 0.148 0.000 1.352 491 C CA -0.184 58.968 59.018 0.223 0.000 1.816 491 C CB -0.458 27.359 27.740 0.129 0.000 2.598 491 C HN 0.483 nan 8.230 nan 0.000 0.598 492 R N 2.945 123.546 120.500 0.170 0.000 2.854 492 R HA 0.482 4.795 4.340 -0.044 0.000 0.271 492 R C -2.796 173.522 176.300 0.030 0.000 0.996 492 R CA -1.554 54.531 56.100 -0.024 0.000 0.961 492 R CB 1.290 31.381 30.300 -0.347 0.000 1.182 492 R HN 0.383 nan 8.270 nan 0.000 0.479 493 P HA 0.083 nan 4.420 nan 0.000 0.275 493 P C 0.120 177.448 177.300 0.045 0.000 1.227 493 P CA -0.088 63.020 63.100 0.014 0.000 0.781 493 P CB 0.771 32.459 31.700 -0.020 0.000 0.906 494 T N 1.133 115.739 114.554 0.088 0.000 2.881 494 T HA -0.085 4.238 4.350 -0.044 0.000 0.270 494 T C 1.709 176.471 174.700 0.104 0.000 1.068 494 T CA 1.050 63.229 62.100 0.132 0.000 1.131 494 T CB -0.415 68.558 68.868 0.175 0.000 0.871 494 T HN 0.092 nan 8.240 nan 0.000 0.479 495 V N 2.223 122.173 119.914 0.060 0.000 2.255 495 V HA -0.249 3.845 4.120 -0.044 0.000 0.247 495 V C 2.135 178.263 176.094 0.057 0.000 1.051 495 V CA 2.026 64.350 62.300 0.040 0.000 1.018 495 V CB -0.735 31.089 31.823 0.002 0.000 0.641 495 V HN 0.529 nan 8.190 nan 0.000 0.445 496 N N -0.300 118.418 118.700 0.031 0.000 2.142 496 N HA -0.148 4.566 4.740 -0.044 0.000 0.186 496 N C 1.805 177.329 175.510 0.023 0.000 1.023 496 N CA 1.753 54.811 53.050 0.013 0.000 0.852 496 N CB -0.519 37.943 38.487 -0.042 0.000 0.998 496 N HN 0.398 nan 8.380 nan 0.000 0.424 497 T N 1.187 115.761 114.554 0.033 0.000 2.665 497 T HA -0.127 4.197 4.350 -0.044 0.000 0.268 497 T C 1.856 176.681 174.700 0.207 0.000 1.035 497 T CA 0.979 63.152 62.100 0.121 0.000 1.151 497 T CB -0.417 68.582 68.868 0.219 0.000 0.862 497 T HN 0.152 nan 8.240 nan 0.000 0.438 498 L N 0.541 121.877 121.223 0.188 0.000 2.093 498 L HA -0.072 4.242 4.340 -0.044 0.000 0.208 498 L C 2.616 179.604 176.870 0.196 0.000 1.085 498 L CA 0.762 55.740 54.840 0.230 0.000 0.755 498 L CB -0.514 41.622 42.059 0.129 0.000 0.904 498 L HN 0.168 nan 8.230 nan 0.000 0.435 499 V N -0.601 119.389 119.914 0.127 0.000 2.379 499 V HA -0.227 3.867 4.120 -0.044 0.000 0.245 499 V C 2.450 178.572 176.094 0.048 0.000 1.044 499 V CA 1.670 64.013 62.300 0.072 0.000 1.036 499 V CB -0.335 31.540 31.823 0.086 0.000 0.664 499 V HN 0.367 nan 8.190 nan 0.000 0.453 500 E N 0.218 120.469 120.200 0.085 0.000 2.072 500 E HA -0.201 4.122 4.350 -0.044 0.000 0.191 500 E C 1.884 178.566 176.600 0.136 0.000 0.985 500 E CA 1.326 57.777 56.400 0.085 0.000 0.801 500 E CB -0.473 29.275 29.700 0.080 0.000 0.750 500 E HN 0.505 nan 8.360 nan 0.000 0.452 501 F N 1.080 121.074 119.950 0.073 0.000 2.043 501 F HA -0.236 4.264 4.527 -0.045 0.000 0.297 501 F C 2.060 177.892 175.800 0.052 0.000 1.121 501 F CA 2.206 60.257 58.000 0.084 0.000 1.199 501 F CB -1.113 37.942 39.000 0.092 0.000 0.968 501 F HN 0.063 nan 8.300 nan 0.000 0.478 502 A N 0.913 123.462 122.820 -0.452 0.000 1.903 502 A HA -0.272 4.022 4.320 -0.044 0.000 0.219 502 A C 2.439 179.828 177.584 -0.324 0.000 1.191 502 A CA 2.265 53.978 52.037 -0.540 0.000 0.638 502 A CB -0.958 17.848 19.000 -0.322 0.000 0.823 502 A HN 0.550 nan 8.150 nan 0.000 0.451 503 R N -1.021 119.373 120.500 -0.177 0.000 2.066 503 R HA -0.061 4.252 4.340 -0.044 0.000 0.232 503 R C 2.412 178.663 176.300 -0.082 0.000 1.131 503 R CA 1.459 57.493 56.100 -0.110 0.000 0.955 503 R CB -0.292 29.969 30.300 -0.065 0.000 0.851 503 R HN 0.533 nan 8.270 nan 0.000 0.432 504 R N 0.063 120.530 120.500 -0.054 0.000 2.189 504 R HA -0.008 4.305 4.340 -0.044 0.000 0.223 504 R C 1.571 177.854 176.300 -0.028 0.000 1.092 504 R CA 1.023 57.119 56.100 -0.007 0.000 0.989 504 R CB -0.014 30.326 30.300 0.067 0.000 0.876 504 R HN 0.124 nan 8.270 nan 0.000 0.457 505 A N 0.375 123.125 122.820 -0.117 0.000 2.370 505 A HA 0.325 4.618 4.320 -0.044 0.000 0.238 505 A C 1.295 178.854 177.584 -0.042 0.000 1.289 505 A CA 0.439 52.421 52.037 -0.092 0.000 0.885 505 A CB -0.072 18.799 19.000 -0.214 0.000 0.961 505 A HN 0.398 nan 8.150 nan 0.000 0.499 506 G N -1.120 107.648 108.800 -0.053 0.000 2.162 506 G HA2 -0.240 3.694 3.960 -0.044 0.000 0.260 506 G HA3 -0.240 3.694 3.960 -0.044 0.000 0.260 506 G C 0.356 175.229 174.900 -0.046 0.000 0.976 506 G CA 0.230 45.308 45.100 -0.038 0.000 0.655 506 G HN 0.798 nan 8.290 nan 0.000 0.533 507 V N 1.528 121.393 119.914 -0.082 0.000 2.788 507 V HA 0.119 4.212 4.120 -0.044 0.000 0.307 507 V C 1.126 177.145 176.094 -0.125 0.000 1.069 507 V CA 0.046 62.268 62.300 -0.131 0.000 1.173 507 V CB 1.186 32.844 31.823 -0.276 0.000 0.925 507 V HN 0.444 nan 8.190 nan 0.000 0.492 508 D N 6.291 126.622 120.400 -0.116 0.000 2.450 508 D HA 0.039 4.652 4.640 -0.044 0.000 0.247 508 D C -1.524 174.695 176.300 -0.135 0.000 1.162 508 D CA -1.181 52.757 54.000 -0.103 0.000 0.879 508 D CB 1.775 42.525 40.800 -0.084 0.000 1.163 508 D HN 0.285 nan 8.370 nan 0.000 0.472 509 P HA -0.157 nan 4.420 nan 0.000 0.218 509 P C 1.244 178.442 177.300 -0.170 0.000 1.146 509 P CA 0.781 63.801 63.100 -0.134 0.000 0.813 509 P CB 0.305 31.946 31.700 -0.098 0.000 0.778 510 Q N -0.955 118.758 119.800 -0.145 0.000 2.181 510 Q HA -0.124 4.190 4.340 -0.044 0.000 0.205 510 Q C 1.931 177.792 176.000 -0.231 0.000 0.980 510 Q CA 1.202 56.910 55.803 -0.159 0.000 0.862 510 Q CB -0.938 27.741 28.738 -0.098 0.000 0.905 510 Q HN 0.242 nan 8.270 nan 0.000 0.429 511 L N -0.507 120.576 121.223 -0.233 0.000 2.141 511 L HA -0.092 4.222 4.340 -0.044 0.000 0.209 511 L C 1.613 178.242 176.870 -0.402 0.000 1.094 511 L CA 1.075 55.738 54.840 -0.294 0.000 0.763 511 L CB -0.436 41.456 42.059 -0.279 0.000 0.908 511 L HN 0.084 nan 8.230 nan 0.000 0.437 512 V N -3.267 116.399 119.914 -0.413 0.000 2.802 512 V HA 0.373 4.466 4.120 -0.044 0.000 0.350 512 V C 0.453 176.155 176.094 -0.653 0.000 1.233 512 V CA -0.677 61.357 62.300 -0.444 0.000 1.337 512 V CB -0.305 31.417 31.823 -0.168 0.000 1.497 512 V HN 0.252 nan 8.190 nan 0.000 0.616 513 N N 2.378 120.471 118.700 -1.012 0.000 3.178 513 N HA 0.340 5.053 4.740 -0.044 0.000 0.300 513 N C -1.108 174.036 175.510 -0.610 0.000 1.242 513 N CA -0.181 52.484 53.050 -0.642 0.000 1.192 513 N CB -0.745 37.487 38.487 -0.426 0.000 1.463 513 N HN 0.666 nan 8.380 nan 0.000 0.539 514 F N 0.128 120.069 119.950 -0.015 0.000 2.561 514 F HA 0.377 4.877 4.527 -0.044 0.000 0.313 514 F C 1.388 177.181 175.800 -0.011 0.000 1.126 514 F CA -1.060 56.938 58.000 -0.004 0.000 0.918 514 F CB 1.754 40.755 39.000 0.002 0.000 1.199 514 F HN 0.096 nan 8.300 nan 0.000 0.444 515 R N 0.480 121.081 120.500 0.169 0.000 2.265 515 R HA 0.294 4.608 4.340 -0.044 0.000 0.194 515 R C -0.518 175.820 176.300 0.064 0.000 0.931 515 R CA 0.367 56.516 56.100 0.081 0.000 1.032 515 R CB -0.140 30.187 30.300 0.045 0.000 0.980 515 R HN 0.740 nan 8.270 nan 0.000 0.497 516 N N -1.376 117.373 118.700 0.081 0.000 3.308 516 N HA 0.227 4.941 4.740 -0.044 0.000 0.276 516 N C -0.157 175.358 175.510 0.009 0.000 1.533 516 N CA -0.214 52.853 53.050 0.029 0.000 0.878 516 N CB 0.517 39.007 38.487 0.005 0.000 1.566 516 N HN -0.124 nan 8.380 nan 0.000 0.546 517 A N -0.564 122.239 122.820 -0.029 0.000 2.014 517 A HA -0.096 4.197 4.320 -0.044 0.000 0.218 517 A C 1.738 179.318 177.584 -0.008 0.000 1.163 517 A CA 1.791 53.797 52.037 -0.051 0.000 0.652 517 A CB -0.959 17.999 19.000 -0.069 0.000 0.808 517 A HN 0.833 nan 8.150 nan 0.000 0.449 518 E N 0.046 120.251 120.200 0.008 0.000 2.110 518 E HA -0.225 4.098 4.350 -0.044 0.000 0.193 518 E C 1.038 177.708 176.600 0.116 0.000 0.988 518 E CA 1.417 57.854 56.400 0.061 0.000 0.804 518 E CB -0.093 29.620 29.700 0.022 0.000 0.745 518 E HN 0.506 nan 8.360 nan 0.000 0.458 519 D N 0.062 120.517 120.400 0.092 0.000 2.149 519 D HA -0.137 4.477 4.640 -0.044 0.000 0.201 519 D C 2.024 178.374 176.300 0.083 0.000 0.972 519 D CA 1.231 55.325 54.000 0.157 0.000 0.835 519 D CB -0.127 40.835 40.800 0.269 0.000 0.966 519 D HN 0.253 nan 8.370 nan 0.000 0.476 520 V N -0.192 119.573 119.914 -0.248 0.000 2.548 520 V HA -0.099 3.994 4.120 -0.044 0.000 0.249 520 V C 1.933 177.838 176.094 -0.315 0.000 1.055 520 V CA 1.093 62.967 62.300 -0.710 0.000 1.065 520 V CB -0.428 30.731 31.823 -1.107 0.000 0.681 520 V HN 0.330 nan 8.190 nan 0.000 0.462 521 W N 1.270 122.444 121.300 -0.210 0.000 2.355 521 W HA -0.201 4.432 4.660 -0.045 0.000 0.309 521 W C 2.217 178.738 176.519 0.003 0.000 1.206 521 W CA 1.919 59.233 57.345 -0.050 0.000 1.284 521 W CB -0.317 29.125 29.460 -0.030 0.000 1.145 521 W HN 0.400 nan 8.180 nan 0.000 0.502 522 N N 0.696 119.426 118.700 0.050 0.000 2.223 522 N HA -0.214 4.499 4.740 -0.044 0.000 0.185 522 N C 1.604 177.112 175.510 -0.003 0.000 1.016 522 N CA 1.754 54.792 53.050 -0.019 0.000 0.863 522 N CB -0.765 37.762 38.487 0.066 0.000 0.983 522 N HN 0.460 nan 8.380 nan 0.000 0.429 523 E N -0.066 120.155 120.200 0.035 0.000 2.072 523 E HA -0.141 4.182 4.350 -0.044 0.000 0.190 523 E C 1.829 178.483 176.600 0.091 0.000 0.982 523 E CA 0.449 56.928 56.400 0.132 0.000 0.803 523 E CB -0.142 29.753 29.700 0.325 0.000 0.755 523 E HN 0.492 nan 8.360 nan 0.000 0.453 524 W N 1.471 122.487 121.300 -0.474 0.000 2.338 524 W HA -0.235 4.398 4.660 -0.045 0.000 0.304 524 W C 2.128 178.400 176.519 -0.411 0.000 1.212 524 W CA 0.841 57.904 57.345 -0.469 0.000 1.264 524 W CB -0.000 29.025 29.460 -0.725 0.000 1.142 524 W HN 0.040 nan 8.180 nan 0.000 0.512 525 R N -0.147 119.997 120.500 -0.593 0.000 2.119 525 R HA -0.288 4.025 4.340 -0.044 0.000 0.246 525 R C 2.431 178.582 176.300 -0.249 0.000 1.146 525 R CA 2.275 57.912 56.100 -0.771 0.000 0.962 525 R CB -0.823 29.148 30.300 -0.549 0.000 0.863 525 R HN 0.345 nan 8.270 nan 0.000 0.442 526 M N 0.432 120.035 119.600 0.004 0.000 2.132 526 M HA -0.119 4.334 4.480 -0.044 0.000 0.263 526 M C 1.805 178.054 176.300 -0.085 0.000 1.065 526 M CA 1.627 56.935 55.300 0.014 0.000 1.122 526 M CB 0.143 32.807 32.600 0.106 0.000 1.365 526 M HN 0.004 nan 8.290 nan 0.000 0.411 527 V N 0.936 120.865 119.914 0.025 0.000 2.594 527 V HA -0.191 3.903 4.120 -0.044 0.000 0.253 527 V C 2.573 178.622 176.094 -0.075 0.000 1.069 527 V CA 1.908 64.261 62.300 0.088 0.000 1.082 527 V CB -0.891 31.193 31.823 0.434 0.000 0.680 527 V HN 0.765 nan 8.190 nan 0.000 0.469 528 S N -1.112 114.367 115.700 -0.368 0.000 2.528 528 S HA -0.005 4.439 4.470 -0.044 0.000 0.219 528 S C 1.040 175.393 174.600 -0.411 0.000 0.985 528 S CA 0.088 57.954 58.200 -0.556 0.000 0.914 528 S CB -0.188 62.260 63.200 -1.254 0.000 0.776 528 S HN 0.553 nan 8.310 nan 0.000 0.526 529 K N 1.043 121.224 120.400 -0.365 0.000 2.416 529 K HA 0.353 4.646 4.320 -0.044 0.000 0.283 529 K C 1.078 177.521 176.600 -0.261 0.000 1.037 529 K CA 0.855 56.936 56.287 -0.343 0.000 0.995 529 K CB -0.059 32.142 32.500 -0.497 0.000 0.938 529 K HN 0.457 nan 8.250 nan 0.000 0.475 530 G N 2.380 111.047 108.800 -0.221 0.000 2.179 530 G HA2 -0.291 3.643 3.960 -0.044 0.000 0.260 530 G HA3 -0.291 3.643 3.960 -0.044 0.000 0.260 530 G C 0.219 175.039 174.900 -0.132 0.000 0.977 530 G CA 0.720 45.719 45.100 -0.168 0.000 0.641 530 G HN 0.774 nan 8.290 nan 0.000 0.533 531 T N -3.041 111.437 114.554 -0.128 0.000 2.910 531 T HA 0.619 4.942 4.350 -0.044 0.000 0.279 531 T C 1.584 176.259 174.700 -0.042 0.000 0.989 531 T CA 0.915 62.975 62.100 -0.066 0.000 0.968 531 T CB 1.374 70.220 68.868 -0.037 0.000 1.135 531 T HN 0.840 nan 8.240 nan 0.000 0.562 532 T N -2.311 112.262 114.554 0.032 0.000 3.148 532 T HA 0.100 4.423 4.350 -0.044 0.000 0.253 532 T C 0.903 175.618 174.700 0.026 0.000 1.134 532 T CA 0.220 62.326 62.100 0.010 0.000 1.051 532 T CB -0.783 68.120 68.868 0.058 0.000 0.959 532 T HN 0.685 nan 8.240 nan 0.000 0.525 533 Y N 0.934 121.129 120.300 -0.175 0.000 2.466 533 Y HA 0.255 4.779 4.550 -0.043 0.000 0.272 533 Y C 1.031 176.753 175.900 -0.297 0.000 1.169 533 Y CA -1.078 56.711 58.100 -0.518 0.000 1.285 533 Y CB 0.022 38.066 38.460 -0.694 0.000 1.078 533 Y HN 0.151 nan 8.280 nan 0.000 0.523 534 D N 1.852 122.208 120.400 -0.073 0.000 3.659 534 D HA -0.208 4.405 4.640 -0.044 0.000 0.218 534 D C -0.169 176.096 176.300 -0.058 0.000 1.220 534 D CA 0.809 54.709 54.000 -0.166 0.000 0.803 534 D CB -0.245 40.474 40.800 -0.135 0.000 1.180 534 D HN 0.428 nan 8.370 nan 0.000 0.610 535 F N 2.550 122.409 119.950 -0.151 0.000 2.850 535 F HA 0.313 4.813 4.527 -0.045 0.000 0.329 535 F C 0.874 176.655 175.800 -0.032 0.000 1.182 535 F CA -1.309 56.651 58.000 -0.067 0.000 1.270 535 F CB -0.706 38.255 39.000 -0.065 0.000 0.979 535 F HN 0.222 nan 8.300 nan 0.000 0.506 536 W N 1.956 123.027 121.300 -0.382 0.000 2.364 536 W HA 0.068 4.701 4.660 -0.045 0.000 0.281 536 W C 2.098 178.572 176.519 -0.075 0.000 1.219 536 W CA 2.286 59.449 57.345 -0.303 0.000 1.220 536 W CB -0.257 29.036 29.460 -0.279 0.000 1.127 536 W HN 0.314 nan 8.180 nan 0.000 0.556 537 G N -0.367 108.485 108.800 0.086 0.000 2.776 537 G HA2 -0.085 3.848 3.960 -0.044 0.000 0.209 537 G HA3 -0.085 3.848 3.960 -0.044 0.000 0.209 537 G C 0.774 175.706 174.900 0.054 0.000 1.145 537 G CA -0.223 44.900 45.100 0.039 0.000 0.791 537 G HN 0.110 nan 8.290 nan 0.000 0.530 538 M N 3.204 122.897 119.600 0.155 0.000 3.396 538 M HA 0.159 4.612 4.480 -0.044 0.000 0.255 538 M C 0.416 176.915 176.300 0.332 0.000 1.398 538 M CA -0.229 55.251 55.300 0.300 0.000 1.554 538 M CB 0.077 32.998 32.600 0.535 0.000 1.070 538 M HN 0.108 nan 8.290 nan 0.000 0.587 539 T N -2.137 112.490 114.554 0.123 0.000 2.882 539 T HA 0.319 4.642 4.350 -0.044 0.000 0.287 539 T C 1.437 176.206 174.700 0.113 0.000 1.014 539 T CA -0.859 61.289 62.100 0.080 0.000 1.049 539 T CB 1.600 70.432 68.868 -0.061 0.000 1.001 539 T HN 0.415 nan 8.240 nan 0.000 0.525 540 R N 0.668 121.223 120.500 0.092 0.000 2.103 540 R HA -0.138 4.175 4.340 -0.044 0.000 0.242 540 R C 2.305 178.580 176.300 -0.041 0.000 1.142 540 R CA 1.917 58.002 56.100 -0.025 0.000 0.960 540 R CB -0.906 29.381 30.300 -0.022 0.000 0.858 540 R HN 0.974 nan 8.270 nan 0.000 0.439 541 E N 0.818 121.006 120.200 -0.020 0.000 2.085 541 E HA -0.227 4.096 4.350 -0.044 0.000 0.194 541 E C 1.843 178.431 176.600 -0.019 0.000 0.994 541 E CA 1.618 58.004 56.400 -0.024 0.000 0.801 541 E CB 0.040 29.728 29.700 -0.021 0.000 0.743 541 E HN 0.423 nan 8.360 nan 0.000 0.453 542 R N 0.002 120.499 120.500 -0.004 0.000 2.210 542 R HA 0.059 4.372 4.340 -0.044 0.000 0.203 542 R C 2.378 178.682 176.300 0.006 0.000 1.010 542 R CA 0.280 56.384 56.100 0.006 0.000 1.008 542 R CB -0.317 29.995 30.300 0.020 0.000 0.923 542 R HN 0.204 nan 8.270 nan 0.000 0.469 543 L N 0.867 122.086 121.223 -0.007 0.000 2.141 543 L HA -0.011 4.302 4.340 -0.044 0.000 0.209 543 L C 2.819 179.650 176.870 -0.065 0.000 1.094 543 L CA 1.258 56.072 54.840 -0.042 0.000 0.763 543 L CB -0.412 41.572 42.059 -0.125 0.000 0.908 543 L HN 0.249 nan 8.230 nan 0.000 0.437 544 R N 0.326 120.785 120.500 -0.069 0.000 2.120 544 R HA -0.145 4.168 4.340 -0.044 0.000 0.234 544 R C 2.149 178.423 176.300 -0.043 0.000 1.123 544 R CA 1.280 57.340 56.100 -0.067 0.000 0.975 544 R CB 0.172 30.434 30.300 -0.063 0.000 0.866 544 R HN 0.359 nan 8.270 nan 0.000 0.446 545 K N -0.556 119.828 120.400 -0.028 0.000 2.214 545 K HA 0.055 4.349 4.320 -0.044 0.000 0.201 545 K C 0.382 176.975 176.600 -0.011 0.000 1.049 545 K CA 0.249 56.525 56.287 -0.018 0.000 0.978 545 K CB 0.224 32.717 32.500 -0.013 0.000 0.842 545 K HN 0.048 nan 8.250 nan 0.000 0.474 546 E N 1.297 121.495 120.200 -0.003 0.000 2.371 546 E HA 0.096 4.419 4.350 -0.044 0.000 0.257 546 E C -0.308 176.296 176.600 0.007 0.000 1.134 546 E CA 0.049 56.454 56.400 0.007 0.000 0.919 546 E CB 1.190 30.904 29.700 0.023 0.000 1.025 546 E HN -0.137 nan 8.360 nan 0.000 0.438 547 S N 0.655 116.366 115.700 0.017 0.000 3.548 547 S HA 0.432 4.875 4.470 -0.044 0.000 0.195 547 S C 0.152 174.789 174.600 0.062 0.000 1.432 547 S CA 0.149 58.364 58.200 0.026 0.000 1.087 547 S CB -0.268 62.941 63.200 0.015 0.000 1.337 547 S HN 0.697 nan 8.310 nan 0.000 0.505 548 G N 1.439 110.278 108.800 0.065 0.000 2.719 548 G HA2 -0.124 3.810 3.960 -0.044 0.000 0.686 548 G HA3 -0.124 3.810 3.960 -0.044 0.000 0.686 548 G C -1.195 173.763 174.900 0.096 0.000 1.201 548 G CA -1.055 44.107 45.100 0.103 0.000 0.768 548 G HN 0.482 nan 8.290 nan 0.000 0.629 549 L N 1.363 122.658 121.223 0.121 0.000 2.341 549 L HA 0.735 5.048 4.340 -0.044 0.000 0.267 549 L C 0.594 177.500 176.870 0.059 0.000 1.009 549 L CA -1.169 53.731 54.840 0.099 0.000 0.819 549 L CB 2.105 44.244 42.059 0.133 0.000 1.323 549 L HN 0.562 nan 8.230 nan 0.000 0.425 550 I N 1.787 122.355 120.570 -0.004 0.000 2.354 550 I HA 0.260 4.403 4.170 -0.044 0.000 0.292 550 I C -0.458 175.593 176.117 -0.110 0.000 0.989 550 I CA -0.608 60.610 61.300 -0.136 0.000 1.188 550 I CB 1.164 39.051 38.000 -0.189 0.000 1.342 550 I HN 0.630 nan 8.210 nan 0.000 0.457 551 W N 6.200 127.343 121.300 -0.262 0.000 2.253 551 W HA 0.519 5.153 4.660 -0.044 0.000 0.348 551 W C -2.937 173.472 176.519 -0.184 0.000 1.229 551 W CA -2.586 54.632 57.345 -0.213 0.000 1.335 551 W CB -0.405 28.873 29.460 -0.303 0.000 1.165 551 W HN 0.164 nan 8.180 nan 0.000 0.631 552 P HA -0.037 nan 4.420 nan 0.000 0.266 552 P C -0.371 176.982 177.300 0.087 0.000 1.193 552 P CA 0.315 63.551 63.100 0.228 0.000 0.770 552 P CB 0.468 32.208 31.700 0.066 0.000 0.836 553 C N 5.389 124.738 119.300 0.082 0.000 3.493 553 C HA 0.364 4.797 4.460 -0.044 0.000 0.228 553 C C -1.949 173.063 174.990 0.036 0.000 1.227 553 C CA -1.595 57.474 59.018 0.085 0.000 1.291 553 C CB -0.210 27.663 27.740 0.223 0.000 1.820 553 C HN 0.484 nan 8.230 nan 0.000 0.547 554 P HA 0.068 nan 4.420 nan 0.000 0.241 554 P C 0.264 177.632 177.300 0.113 0.000 1.191 554 P CA 1.085 64.163 63.100 -0.036 0.000 0.771 554 P CB 0.145 31.754 31.700 -0.152 0.000 0.929 555 S N -2.419 113.372 115.700 0.151 0.000 2.596 555 S HA 0.318 4.762 4.470 -0.044 0.000 0.270 555 S C 0.663 175.362 174.600 0.165 0.000 1.155 555 S CA -0.831 57.490 58.200 0.203 0.000 0.827 555 S CB 1.282 64.584 63.200 0.169 0.000 1.130 555 S HN -0.162 nan 8.310 nan 0.000 0.467 556 E N 0.608 120.879 120.200 0.119 0.000 2.268 556 E HA -0.121 4.202 4.350 -0.044 0.000 0.195 556 E C 0.359 177.005 176.600 0.076 0.000 0.995 556 E CA 1.338 57.778 56.400 0.067 0.000 0.836 556 E CB -0.186 29.527 29.700 0.023 0.000 0.763 556 E HN 0.781 nan 8.360 nan 0.000 0.491 557 D N -0.740 119.716 120.400 0.093 0.000 2.340 557 D HA -0.055 4.558 4.640 -0.044 0.000 0.217 557 D C 0.132 176.482 176.300 0.084 0.000 1.081 557 D CA -0.128 53.915 54.000 0.072 0.000 0.842 557 D CB -0.534 40.300 40.800 0.056 0.000 0.934 557 D HN 0.092 nan 8.370 nan 0.000 0.511 558 H N 1.502 120.598 119.070 0.044 0.000 2.580 558 H HA 0.211 4.740 4.556 -0.045 0.000 0.322 558 H C -1.273 174.076 175.328 0.035 0.000 1.082 558 H CA -1.290 54.782 56.048 0.040 0.000 1.383 558 H CB 1.618 31.411 29.762 0.051 0.000 1.450 558 H HN -0.223 nan 8.280 nan 0.000 0.505 559 P HA 0.103 nan 4.420 nan 0.000 0.223 559 P C -0.014 177.281 177.300 -0.008 0.000 1.151 559 P CA 1.278 64.296 63.100 -0.136 0.000 0.787 559 P CB 0.458 32.034 31.700 -0.207 0.000 0.788 560 G N -1.246 107.641 108.800 0.145 0.000 2.497 560 G HA2 -0.003 3.931 3.960 -0.044 0.000 0.686 560 G HA3 -0.003 3.931 3.960 -0.044 0.000 0.686 560 G C -1.146 173.842 174.900 0.147 0.000 1.288 560 G CA -0.750 44.470 45.100 0.199 0.000 0.899 560 G HN 0.097 nan 8.290 nan 0.000 0.608 561 T N 0.756 115.349 114.554 0.065 0.000 2.792 561 T HA 0.681 5.005 4.350 -0.044 0.000 0.280 561 T C 0.973 175.589 174.700 -0.140 0.000 0.990 561 T CA 0.232 62.326 62.100 -0.009 0.000 0.960 561 T CB 1.869 70.718 68.868 -0.031 0.000 0.939 561 T HN 0.635 nan 8.240 nan 0.000 0.439 562 S N 2.006 117.635 115.700 -0.119 0.000 2.541 562 S HA 0.293 4.737 4.470 -0.044 0.000 0.219 562 S C 0.627 175.124 174.600 -0.172 0.000 1.025 562 S CA 0.024 58.136 58.200 -0.146 0.000 0.917 562 S CB 0.025 63.169 63.200 -0.093 0.000 0.859 562 S HN 0.523 nan 8.310 nan 0.000 0.584 563 L N 3.246 124.394 121.223 -0.125 0.000 2.302 563 L HA 0.367 4.681 4.340 -0.044 0.000 0.285 563 L C 0.073 176.835 176.870 -0.180 0.000 1.090 563 L CA -0.242 54.519 54.840 -0.131 0.000 0.866 563 L CB 0.280 42.309 42.059 -0.050 0.000 1.244 563 L HN 0.063 nan 8.230 nan 0.000 0.435 564 R N 2.589 122.876 120.500 -0.354 0.000 2.590 564 R HA 0.125 4.439 4.340 -0.044 0.000 0.274 564 R C -0.251 175.721 176.300 -0.546 0.000 1.061 564 R CA -0.090 55.663 56.100 -0.580 0.000 1.081 564 R CB 0.295 29.971 30.300 -1.040 0.000 0.984 564 R HN 0.469 nan 8.270 nan 0.000 0.448 565 Y N -1.910 118.317 120.300 -0.121 0.000 4.929 565 Y HA -0.233 4.291 4.550 -0.044 0.000 0.252 565 Y C -0.279 175.572 175.900 -0.082 0.000 0.950 565 Y CA -0.119 57.841 58.100 -0.233 0.000 1.935 565 Y CB -2.114 36.048 38.460 -0.496 0.000 1.440 565 Y HN 0.276 nan 8.280 nan 0.000 0.567 566 V N 1.921 121.903 119.914 0.114 0.000 2.370 566 V HA 0.282 4.376 4.120 -0.044 0.000 0.279 566 V C 0.955 177.125 176.094 0.126 0.000 1.029 566 V CA -1.046 61.365 62.300 0.185 0.000 0.870 566 V CB 1.540 33.464 31.823 0.167 0.000 0.984 566 V HN 0.230 nan 8.190 nan 0.000 0.451 567 R N 3.309 123.875 120.500 0.109 0.000 2.583 567 R HA 0.243 4.556 4.340 -0.044 0.000 0.274 567 R C 1.368 177.707 176.300 0.064 0.000 0.998 567 R CA 1.307 57.462 56.100 0.092 0.000 1.081 567 R CB 0.115 30.464 30.300 0.082 0.000 0.940 567 R HN 1.129 nan 8.270 nan 0.000 0.413 568 G N 2.230 111.071 108.800 0.068 0.000 2.189 568 G HA2 -0.284 3.650 3.960 -0.044 0.000 0.267 568 G HA3 -0.284 3.650 3.960 -0.044 0.000 0.267 568 G C 0.638 175.567 174.900 0.049 0.000 0.975 568 G CA 0.587 45.718 45.100 0.052 0.000 0.644 568 G HN 0.616 nan 8.290 nan 0.000 0.537 569 Q N -0.471 119.363 119.800 0.056 0.000 2.548 569 Q HA 0.149 4.462 4.340 -0.044 0.000 0.230 569 Q C 0.403 176.438 176.000 0.059 0.000 0.899 569 Q CA 0.652 56.480 55.803 0.043 0.000 0.936 569 Q CB 0.216 28.970 28.738 0.027 0.000 1.114 569 Q HN 0.525 nan 8.270 nan 0.000 0.606 570 D N 2.217 122.652 120.400 0.059 0.000 2.232 570 D HA 0.115 4.728 4.640 -0.044 0.000 0.242 570 D C -1.764 174.574 176.300 0.065 0.000 1.093 570 D CA -2.060 51.971 54.000 0.053 0.000 0.845 570 D CB 1.804 42.631 40.800 0.045 0.000 1.124 570 D HN -0.094 nan 8.370 nan 0.000 0.467 571 P HA -0.012 nan 4.420 nan 0.000 0.233 571 P C 0.972 178.232 177.300 -0.066 0.000 1.167 571 P CA 0.281 63.374 63.100 -0.012 0.000 0.770 571 P CB 0.102 31.722 31.700 -0.133 0.000 0.837 572 C N -0.463 118.768 119.300 -0.115 0.000 2.522 572 C HA 0.123 4.557 4.460 -0.044 0.000 0.271 572 C C 1.224 176.055 174.990 -0.264 0.000 1.425 572 C CA -0.060 58.771 59.018 -0.312 0.000 1.751 572 C CB -1.129 26.230 27.740 -0.636 0.000 1.775 572 C HN 0.023 nan 8.230 nan 0.000 0.557 573 V N 2.930 122.851 119.914 0.011 0.000 2.350 573 V HA 0.252 4.346 4.120 -0.044 0.000 0.276 573 V C -2.267 173.904 176.094 0.129 0.000 1.028 573 V CA -1.323 61.072 62.300 0.160 0.000 0.860 573 V CB 0.819 32.776 31.823 0.224 0.000 0.990 573 V HN 0.146 nan 8.190 nan 0.000 0.453 574 P HA 0.127 nan 4.420 nan 0.000 0.267 574 P C 0.782 178.163 177.300 0.134 0.000 1.205 574 P CA 0.026 63.206 63.100 0.133 0.000 0.765 574 P CB 0.939 32.738 31.700 0.166 0.000 0.828 575 A N 4.105 126.980 122.820 0.091 0.000 1.986 575 A HA -0.227 4.066 4.320 -0.044 0.000 0.220 575 A C 1.587 179.216 177.584 0.075 0.000 1.171 575 A CA 2.168 54.251 52.037 0.076 0.000 0.640 575 A CB -1.006 18.026 19.000 0.053 0.000 0.811 575 A HN 0.637 nan 8.150 nan 0.000 0.451 576 D N -1.586 118.857 120.400 0.073 0.000 2.328 576 D HA -0.001 4.612 4.640 -0.044 0.000 0.221 576 D C 0.513 176.842 176.300 0.048 0.000 1.072 576 D CA -0.301 53.727 54.000 0.047 0.000 0.850 576 D CB -1.067 39.748 40.800 0.025 0.000 0.922 576 D HN 0.556 nan 8.370 nan 0.000 0.516 577 H N 1.855 120.917 119.070 -0.013 0.000 3.094 577 H HA 0.037 4.566 4.556 -0.045 0.000 0.320 577 H C -1.143 174.141 175.328 -0.073 0.000 1.000 577 H CA -0.641 55.368 56.048 -0.064 0.000 1.413 577 H CB 1.027 30.761 29.762 -0.047 0.000 1.405 577 H HN -0.140 nan 8.280 nan 0.000 0.586 578 P HA -0.107 nan 4.420 nan 0.000 0.219 578 P C -0.427 176.736 177.300 -0.228 0.000 1.146 578 P CA 1.129 64.033 63.100 -0.326 0.000 0.808 578 P CB 0.505 31.986 31.700 -0.364 0.000 0.779 579 D N -1.034 119.225 120.400 -0.234 0.000 2.350 579 D HA 0.116 4.729 4.640 -0.044 0.000 0.245 579 D C 1.463 177.843 176.300 0.133 0.000 1.036 579 D CA -0.523 53.489 54.000 0.019 0.000 0.848 579 D CB 1.701 42.578 40.800 0.128 0.000 1.307 579 D HN 0.004 nan 8.370 nan 0.000 0.469 580 R N 0.969 121.435 120.500 -0.056 0.000 2.120 580 R HA -0.052 4.261 4.340 -0.044 0.000 0.234 580 R C 0.006 176.052 176.300 -0.423 0.000 1.123 580 R CA 0.910 56.827 56.100 -0.306 0.000 0.975 580 R CB -0.223 29.753 30.300 -0.540 0.000 0.866 580 R HN 0.161 nan 8.270 nan 0.000 0.446 581 F N -0.240 119.681 119.950 -0.049 0.000 2.497 581 F HA 0.533 5.030 4.527 -0.050 0.000 0.331 581 F C -0.347 175.448 175.800 -0.008 0.000 1.060 581 F CA -1.852 55.997 58.000 -0.253 0.000 0.989 581 F CB 1.017 39.556 39.000 -0.769 0.000 1.245 581 F HN -0.175 nan 8.300 nan 0.000 0.486 582 F N 2.424 122.248 119.950 -0.210 0.000 3.152 582 F HA 0.382 4.883 4.527 -0.045 0.000 0.367 582 F C -1.855 173.735 175.800 -0.349 0.000 1.272 582 F CA -2.285 55.610 58.000 -0.175 0.000 1.172 582 F CB 0.296 39.085 39.000 -0.351 0.000 1.552 582 F HN 0.269 nan 8.300 nan 0.000 0.616 583 F N 7.363 127.375 119.950 0.103 0.000 2.605 583 F HA 0.158 4.656 4.527 -0.049 0.000 0.352 583 F C 0.886 176.449 175.800 -0.395 0.000 1.236 583 F CA -0.507 57.227 58.000 -0.443 0.000 1.267 583 F CB -0.394 38.445 39.000 -0.269 0.000 1.632 583 F HN 0.427 nan 8.300 nan 0.000 0.639 584 Y N -1.075 118.953 120.300 -0.453 0.000 2.616 584 Y HA 0.184 4.708 4.550 -0.043 0.000 0.296 584 Y C 1.743 177.534 175.900 -0.182 0.000 1.154 584 Y CA -0.054 57.638 58.100 -0.680 0.000 1.325 584 Y CB -1.195 36.535 38.460 -1.218 0.000 1.007 584 Y HN 0.386 nan 8.280 nan 0.000 0.542 585 G N 0.381 109.201 108.800 0.034 0.000 2.650 585 G HA2 -0.013 3.921 3.960 -0.044 0.000 0.214 585 G HA3 -0.013 3.921 3.960 -0.044 0.000 0.214 585 G C 0.654 175.631 174.900 0.129 0.000 1.136 585 G CA -0.111 45.075 45.100 0.144 0.000 0.789 585 G HN 0.050 nan 8.290 nan 0.000 0.536 586 K N -0.028 120.437 120.400 0.108 0.000 2.207 586 K HA 0.323 4.617 4.320 -0.044 0.000 0.255 586 K C -1.899 174.799 176.600 0.164 0.000 0.941 586 K CA -2.222 54.134 56.287 0.116 0.000 0.825 586 K CB 2.221 34.765 32.500 0.073 0.000 1.119 586 K HN -0.217 nan 8.250 nan 0.000 0.430 587 P HA -0.155 nan 4.420 nan 0.000 0.219 587 P C 0.312 177.721 177.300 0.182 0.000 1.146 587 P CA 1.299 64.490 63.100 0.152 0.000 0.808 587 P CB 0.286 32.049 31.700 0.106 0.000 0.779 588 D N -2.781 117.722 120.400 0.171 0.000 2.440 588 D HA 0.159 4.772 4.640 -0.044 0.000 0.216 588 D C 1.258 177.708 176.300 0.249 0.000 1.150 588 D CA 0.070 54.170 54.000 0.167 0.000 0.832 588 D CB -0.762 40.092 40.800 0.091 0.000 0.992 588 D HN 0.141 nan 8.370 nan 0.000 0.502 589 G N 0.982 110.011 108.800 0.381 0.000 2.166 589 G HA2 -0.349 3.584 3.960 -0.044 0.000 0.260 589 G HA3 -0.349 3.584 3.960 -0.044 0.000 0.260 589 G C 0.122 175.322 174.900 0.501 0.000 0.986 589 G CA 0.153 45.601 45.100 0.579 0.000 0.683 589 G HN 0.473 nan 8.290 nan 0.000 0.527 590 R N 0.151 120.834 120.500 0.304 0.000 2.407 590 R HA 0.702 5.015 4.340 -0.044 0.000 0.303 590 R C 0.664 176.951 176.300 -0.023 0.000 0.981 590 R CA -0.034 56.196 56.100 0.216 0.000 0.905 590 R CB 1.422 31.757 30.300 0.058 0.000 1.099 590 R HN 0.390 nan 8.270 nan 0.000 0.459 591 A N 2.273 124.901 122.820 -0.320 0.000 2.296 591 A HA 0.500 4.793 4.320 -0.044 0.000 0.264 591 A C -0.312 176.931 177.584 -0.568 0.000 1.097 591 A CA -0.438 51.185 52.037 -0.689 0.000 0.811 591 A CB 0.776 19.023 19.000 -1.254 0.000 1.072 591 A HN 0.428 nan 8.150 nan 0.000 0.495 592 V N 1.024 120.540 119.914 -0.663 0.000 2.588 592 V HA 0.339 4.432 4.120 -0.044 0.000 0.304 592 V C -0.364 175.297 176.094 -0.722 0.000 1.042 592 V CA -0.191 61.678 62.300 -0.718 0.000 0.877 592 V CB 1.456 32.786 31.823 -0.821 0.000 0.996 592 V HN 0.697 nan 8.190 nan 0.000 0.425 593 I N 3.764 123.834 120.570 -0.832 0.000 2.342 593 I HA 0.331 4.474 4.170 -0.044 0.000 0.291 593 I C -0.888 174.837 176.117 -0.654 0.000 1.010 593 I CA 0.034 60.914 61.300 -0.700 0.000 1.308 593 I CB 1.071 38.497 38.000 -0.956 0.000 1.400 593 I HN 0.592 nan 8.210 nan 0.000 0.488 594 W N 6.660 127.748 121.300 -0.353 0.000 2.475 594 W HA 0.485 5.122 4.660 -0.038 0.000 0.317 594 W C -0.285 176.032 176.519 -0.337 0.000 1.046 594 W CA -0.635 56.512 57.345 -0.330 0.000 1.215 594 W CB 1.089 30.357 29.460 -0.320 0.000 1.335 594 W HN 0.237 nan 8.180 nan 0.000 0.471 595 M N 5.227 124.677 119.600 -0.249 0.000 3.176 595 M HA 0.262 4.715 4.480 -0.044 0.000 0.284 595 M C -0.018 175.933 176.300 -0.582 0.000 1.392 595 M CA -0.272 54.599 55.300 -0.716 0.000 1.520 595 M CB -0.258 31.574 32.600 -1.280 0.000 1.100 595 M HN 0.112 nan 8.290 nan 0.000 0.555 596 R N 1.701 122.124 120.500 -0.128 0.000 2.340 596 R HA 0.372 4.685 4.340 -0.044 0.000 0.300 596 R C -2.626 173.883 176.300 0.349 0.000 1.069 596 R CA -2.247 53.779 56.100 -0.125 0.000 0.984 596 R CB -0.333 29.718 30.300 -0.414 0.000 1.003 596 R HN 0.198 nan 8.270 nan 0.000 0.459 597 P HA 0.070 nan 4.420 nan 0.000 0.271 597 P C -0.698 176.833 177.300 0.385 0.000 1.226 597 P CA -0.011 63.340 63.100 0.419 0.000 0.765 597 P CB 0.754 32.639 31.700 0.309 0.000 0.835 598 A N 4.404 127.472 122.820 0.413 0.000 2.362 598 A HA 0.353 4.646 4.320 -0.044 0.000 0.276 598 A C 0.487 178.202 177.584 0.219 0.000 1.153 598 A CA 0.208 52.427 52.037 0.303 0.000 0.813 598 A CB 0.094 19.311 19.000 0.361 0.000 1.081 598 A HN 0.487 nan 8.150 nan 0.000 0.507 599 K N 1.383 121.874 120.400 0.151 0.000 2.328 599 K HA 0.723 5.017 4.320 -0.044 0.000 0.305 599 K C 0.534 177.173 176.600 0.065 0.000 0.963 599 K CA -0.191 56.157 56.287 0.102 0.000 0.930 599 K CB 0.936 33.492 32.500 0.093 0.000 3.478 599 K HN 0.808 nan 8.250 nan 0.000 1.191 600 G N -0.023 108.804 108.800 0.045 0.000 2.753 600 G HA2 0.562 4.496 3.960 -0.044 0.000 0.303 600 G HA3 0.562 4.496 3.960 -0.044 0.000 0.303 600 G C -1.705 173.213 174.900 0.030 0.000 1.242 600 G CA -0.304 44.821 45.100 0.041 0.000 0.810 600 G HN 0.517 nan 8.290 nan 0.000 0.515 601 A N -0.689 122.167 122.820 0.061 0.000 2.332 601 A HA 0.661 4.954 4.320 -0.044 0.000 0.258 601 A C 1.741 179.338 177.584 0.021 0.000 1.087 601 A CA 0.966 53.032 52.037 0.049 0.000 0.802 601 A CB 0.573 19.638 19.000 0.108 0.000 1.042 601 A HN 1.946 nan 8.150 nan 0.000 0.489 602 A N 0.059 122.876 122.820 -0.004 0.000 1.902 602 A HA -0.011 4.282 4.320 -0.044 0.000 0.217 602 A C 1.107 178.680 177.584 -0.019 0.000 1.181 602 A CA 1.719 53.743 52.037 -0.021 0.000 0.623 602 A CB -0.294 18.680 19.000 -0.042 0.000 0.818 602 A HN 0.832 nan 8.150 nan 0.000 0.443 603 E N 1.104 121.294 120.200 -0.016 0.000 2.121 603 E HA 0.222 4.546 4.350 -0.044 0.000 0.255 603 E C -0.938 175.655 176.600 -0.011 0.000 0.906 603 E CA -0.456 55.924 56.400 -0.034 0.000 0.745 603 E CB 0.367 30.023 29.700 -0.073 0.000 1.155 603 E HN 0.338 nan 8.360 nan 0.000 0.424 604 E N 3.698 123.892 120.200 -0.010 0.000 2.343 604 E HA 0.230 4.553 4.350 -0.044 0.000 0.269 604 E C -2.182 174.351 176.600 -0.111 0.000 1.047 604 E CA -1.987 54.397 56.400 -0.027 0.000 0.874 604 E CB 0.836 30.540 29.700 0.007 0.000 1.033 604 E HN 0.449 nan 8.360 nan 0.000 0.409 605 P HA -0.058 nan 4.420 nan 0.000 0.270 605 P C -0.580 176.651 177.300 -0.115 0.000 1.221 605 P CA 0.496 63.454 63.100 -0.236 0.000 0.788 605 P CB 0.552 31.961 31.700 -0.485 0.000 0.904 606 D N -1.349 119.018 120.400 -0.055 0.000 2.970 606 D HA 0.284 4.897 4.640 -0.044 0.000 0.344 606 D C 0.611 176.892 176.300 -0.032 0.000 1.365 606 D CA -0.410 53.573 54.000 -0.028 0.000 0.910 606 D CB -0.193 40.609 40.800 0.003 0.000 1.445 606 D HN 0.192 nan 8.370 nan 0.000 0.532 607 A N 0.054 122.853 122.820 -0.034 0.000 1.883 607 A HA -0.216 4.078 4.320 -0.044 0.000 0.217 607 A C 1.953 179.480 177.584 -0.097 0.000 1.186 607 A CA 2.412 54.417 52.037 -0.054 0.000 0.624 607 A CB -1.050 17.921 19.000 -0.048 0.000 0.822 607 A HN 0.671 nan 8.150 nan 0.000 0.444 608 E N -1.799 118.330 120.200 -0.118 0.000 2.051 608 E HA -0.151 4.172 4.350 -0.044 0.000 0.192 608 E C -0.438 175.853 176.600 -0.515 0.000 0.991 608 E CA 0.925 57.143 56.400 -0.303 0.000 0.799 608 E CB -0.047 29.502 29.700 -0.252 0.000 0.748 608 E HN 0.697 nan 8.360 nan 0.000 0.449 609 Y N -0.767 119.490 120.300 -0.072 0.000 2.805 609 Y HA 0.257 4.781 4.550 -0.044 0.000 0.339 609 Y C -2.079 173.754 175.900 -0.113 0.000 1.012 609 Y CA -2.189 55.858 58.100 -0.088 0.000 1.262 609 Y CB 1.554 39.958 38.460 -0.094 0.000 1.100 609 Y HN 0.117 nan 8.280 nan 0.000 0.559 610 P HA 0.053 nan 4.420 nan 0.000 0.249 610 P C -0.226 177.014 177.300 -0.101 0.000 1.229 610 P CA 0.700 63.761 63.100 -0.064 0.000 0.788 610 P CB 0.701 32.368 31.700 -0.054 0.000 1.072 611 L N -0.742 120.437 121.223 -0.072 0.000 2.325 611 L HA 0.366 4.679 4.340 -0.044 0.000 0.278 611 L C 0.073 176.873 176.870 -0.116 0.000 1.023 611 L CA -1.289 53.516 54.840 -0.059 0.000 0.811 611 L CB 0.775 42.844 42.059 0.015 0.000 1.249 611 L HN -0.157 nan 8.230 nan 0.000 0.431 612 Y N 2.718 123.040 120.300 0.036 0.000 2.442 612 Y HA 0.258 4.782 4.550 -0.044 0.000 0.330 612 Y C 0.064 175.983 175.900 0.033 0.000 1.129 612 Y CA 0.051 58.172 58.100 0.036 0.000 1.365 612 Y CB 0.853 39.345 38.460 0.054 0.000 1.233 612 Y HN 0.306 nan 8.280 nan 0.000 0.529 613 L N 3.256 124.582 121.223 0.172 0.000 2.341 613 L HA 0.668 4.982 4.340 -0.044 0.000 0.278 613 L C -0.345 176.670 176.870 0.242 0.000 1.005 613 L CA -0.053 54.851 54.840 0.107 0.000 0.818 613 L CB 2.019 44.011 42.059 -0.111 0.000 1.259 613 L HN 0.619 nan 8.230 nan 0.000 0.418 614 T N 2.294 117.019 114.554 0.285 0.000 2.924 614 T HA 0.808 5.131 4.350 -0.044 0.000 0.291 614 T C -0.799 174.131 174.700 0.384 0.000 1.045 614 T CA -0.166 62.143 62.100 0.349 0.000 1.015 614 T CB 1.183 70.174 68.868 0.204 0.000 1.103 614 T HN 0.874 nan 8.240 nan 0.000 0.496 615 S N 2.110 117.936 115.700 0.209 0.000 2.607 615 S HA 0.927 5.371 4.470 -0.044 0.000 0.303 615 S C -0.840 173.819 174.600 0.099 0.000 1.086 615 S CA -0.902 57.358 58.200 0.099 0.000 0.995 615 S CB 1.590 64.661 63.200 -0.215 0.000 1.084 615 S HN 0.839 nan 8.310 nan 0.000 0.507 616 M N -0.909 118.804 119.600 0.189 0.000 2.833 616 M HA 0.650 5.104 4.480 -0.044 0.000 0.270 616 M C -1.522 174.859 176.300 0.135 0.000 1.209 616 M CA -0.817 54.578 55.300 0.159 0.000 0.826 616 M CB 0.569 33.237 32.600 0.115 0.000 1.657 616 M HN 0.361 nan 8.290 nan 0.000 0.492 617 R N 0.986 121.521 120.500 0.059 0.000 2.459 617 R HA 0.837 5.151 4.340 -0.044 0.000 0.281 617 R C -0.717 175.572 176.300 -0.017 0.000 1.050 617 R CA -0.755 55.311 56.100 -0.056 0.000 1.055 617 R CB 0.977 31.227 30.300 -0.084 0.000 1.045 617 R HN 0.900 nan 8.270 nan 0.000 0.495 618 V N -0.041 119.850 119.914 -0.039 0.000 2.815 618 V HA 0.330 4.424 4.120 -0.044 0.000 0.314 618 V C 1.374 177.393 176.094 -0.126 0.000 1.064 618 V CA -0.865 61.427 62.300 -0.013 0.000 0.952 618 V CB 1.727 33.613 31.823 0.105 0.000 1.020 618 V HN 0.731 nan 8.190 nan 0.000 0.439 619 I N 1.288 121.775 120.570 -0.138 0.000 2.264 619 I HA -0.135 4.008 4.170 -0.044 0.000 0.248 619 I C 1.750 177.719 176.117 -0.247 0.000 1.111 619 I CA 1.962 63.157 61.300 -0.175 0.000 1.382 619 I CB -0.159 37.750 38.000 -0.151 0.000 1.060 619 I HN 0.863 nan 8.210 nan 0.000 0.418 620 D N -1.091 119.106 120.400 -0.338 0.000 2.333 620 D HA 0.006 4.620 4.640 -0.044 0.000 0.208 620 D C 0.345 176.260 176.300 -0.642 0.000 0.984 620 D CA 0.664 54.369 54.000 -0.491 0.000 0.873 620 D CB 0.022 40.461 40.800 -0.601 0.000 0.935 620 D HN 0.380 nan 8.370 nan 0.000 0.521 621 H N -0.889 117.952 119.070 -0.381 0.000 2.524 621 H HA 0.143 4.672 4.556 -0.044 0.000 0.353 621 H C -0.671 174.470 175.328 -0.312 0.000 1.136 621 H CA -0.576 55.233 56.048 -0.398 0.000 1.193 621 H CB 1.591 30.978 29.762 -0.625 0.000 1.558 621 H HN 0.082 nan 8.280 nan 0.000 0.515 622 W N 5.584 126.703 121.300 -0.302 0.000 2.294 622 W HA 0.174 4.807 4.660 -0.045 0.000 0.314 622 W C -0.080 176.305 176.519 -0.224 0.000 1.044 622 W CA -0.345 56.768 57.345 -0.387 0.000 1.284 622 W CB 0.084 29.303 29.460 -0.402 0.000 1.231 622 W HN 0.981 nan 8.180 nan 0.000 0.419 623 H N 0.838 119.527 119.070 -0.636 0.000 1.452 623 H HA -0.391 4.139 4.556 -0.045 0.000 0.090 623 H C 1.862 176.980 175.328 -0.350 0.000 1.013 623 H CA 3.213 58.938 56.048 -0.539 0.000 1.901 623 H CB -1.016 28.429 29.762 -0.528 0.000 2.257 623 H HN 0.410 nan 8.280 nan 0.000 0.961 624 T N -0.452 114.010 114.554 -0.153 0.000 3.160 624 T HA 0.380 4.703 4.350 -0.044 0.000 0.257 624 T C 1.371 175.978 174.700 -0.155 0.000 1.147 624 T CA 1.324 63.164 62.100 -0.432 0.000 1.064 624 T CB -0.014 68.487 68.868 -0.612 0.000 0.949 624 T HN 1.307 nan 8.240 nan 0.000 0.526 625 A N 0.797 123.581 122.820 -0.060 0.000 2.899 625 A HA -0.232 4.061 4.320 -0.044 0.000 0.257 625 A C 1.823 179.370 177.584 -0.062 0.000 1.335 625 A CA 1.671 53.674 52.037 -0.056 0.000 0.924 625 A CB -2.918 15.973 19.000 -0.181 0.000 1.105 625 A HN 1.099 nan 8.150 nan 0.000 0.765 626 T N -3.160 111.352 114.554 -0.071 0.000 2.962 626 T HA 0.087 4.410 4.350 -0.044 0.000 0.270 626 T C 1.562 175.947 174.700 -0.524 0.000 1.088 626 T CA 1.694 63.679 62.100 -0.191 0.000 1.127 626 T CB -0.287 68.539 68.868 -0.070 0.000 0.883 626 T HN 0.632 nan 8.240 nan 0.000 0.493 627 M N 1.110 120.506 119.600 -0.341 0.000 2.906 627 M HA 0.122 4.576 4.480 -0.044 0.000 0.252 627 M C 2.830 179.052 176.300 -0.130 0.000 1.359 627 M CA 1.346 56.418 55.300 -0.379 0.000 1.239 627 M CB -0.368 32.146 32.600 -0.144 0.000 1.229 627 M HN 0.364 nan 8.290 nan 0.000 0.547 628 T N -1.110 113.436 114.554 -0.015 0.000 2.881 628 T HA -0.045 4.278 4.350 -0.044 0.000 0.270 628 T C 1.817 176.524 174.700 0.011 0.000 1.068 628 T CA 1.362 63.449 62.100 -0.021 0.000 1.131 628 T CB -1.122 67.722 68.868 -0.041 0.000 0.871 628 T HN 0.512 nan 8.240 nan 0.000 0.479 629 G N 1.428 110.237 108.800 0.015 0.000 2.625 629 G HA2 -0.047 3.887 3.960 -0.044 0.000 0.214 629 G HA3 -0.047 3.887 3.960 -0.044 0.000 0.214 629 G C 1.501 176.388 174.900 -0.022 0.000 1.132 629 G CA 0.054 45.166 45.100 0.019 0.000 0.782 629 G HN 0.494 nan 8.290 nan 0.000 0.538 630 K N 0.154 120.514 120.400 -0.067 0.000 2.374 630 K HA 0.178 4.471 4.320 -0.044 0.000 0.196 630 K C -0.132 176.452 176.600 -0.026 0.000 1.023 630 K CA -0.007 56.248 56.287 -0.055 0.000 1.103 630 K CB 1.327 33.768 32.500 -0.099 0.000 0.848 630 K HN 0.165 nan 8.250 nan 0.000 0.528 631 V N 3.442 123.341 119.914 -0.026 0.000 2.328 631 V HA 0.121 4.214 4.120 -0.044 0.000 0.278 631 V C -1.816 174.261 176.094 -0.028 0.000 1.021 631 V CA -1.535 60.752 62.300 -0.022 0.000 0.838 631 V CB 1.464 33.268 31.823 -0.031 0.000 0.999 631 V HN -0.067 nan 8.190 nan 0.000 0.447 632 P HA -0.114 nan 4.420 nan 0.000 0.218 632 P C 1.320 178.598 177.300 -0.036 0.000 1.148 632 P CA 0.905 63.995 63.100 -0.017 0.000 0.822 632 P CB 0.439 32.135 31.700 -0.007 0.000 0.784 633 E N -0.604 119.570 120.200 -0.044 0.000 2.171 633 E HA -0.142 4.182 4.350 -0.044 0.000 0.197 633 E C 1.589 178.126 176.600 -0.106 0.000 0.997 633 E CA 0.965 57.328 56.400 -0.062 0.000 0.810 633 E CB -0.842 28.825 29.700 -0.054 0.000 0.738 633 E HN 0.281 nan 8.360 nan 0.000 0.467 634 L N 0.420 121.562 121.223 -0.136 0.000 2.592 634 L HA 0.010 4.323 4.340 -0.044 0.000 0.227 634 L C 1.682 178.364 176.870 -0.314 0.000 1.127 634 L CA 0.070 54.757 54.840 -0.255 0.000 0.884 634 L CB 0.068 41.953 42.059 -0.291 0.000 1.065 634 L HN 0.045 nan 8.230 nan 0.000 0.457 635 Q N 0.276 119.994 119.800 -0.137 0.000 2.259 635 Q HA -0.015 4.298 4.340 -0.044 0.000 0.201 635 Q C 1.919 177.896 176.000 -0.038 0.000 0.938 635 Q CA 0.703 56.481 55.803 -0.043 0.000 0.872 635 Q CB -0.063 28.687 28.738 0.020 0.000 0.971 635 Q HN 0.380 nan 8.270 nan 0.000 0.494 636 K N 1.027 121.397 120.400 -0.050 0.000 2.173 636 K HA -0.147 4.147 4.320 -0.044 0.000 0.207 636 K C 1.883 178.461 176.600 -0.037 0.000 1.046 636 K CA 1.554 57.820 56.287 -0.034 0.000 0.929 636 K CB -0.074 32.402 32.500 -0.040 0.000 0.720 636 K HN 0.167 nan 8.250 nan 0.000 0.453 637 A N 0.610 123.388 122.820 -0.070 0.000 1.973 637 A HA 0.056 4.349 4.320 -0.044 0.000 0.210 637 A C 0.797 178.358 177.584 -0.039 0.000 1.200 637 A CA 0.447 52.443 52.037 -0.069 0.000 0.707 637 A CB 0.352 19.289 19.000 -0.105 0.000 0.862 637 A HN 0.096 nan 8.150 nan 0.000 0.461 638 N N -0.249 118.424 118.700 -0.045 0.000 2.765 638 N HA 0.227 4.940 4.740 -0.044 0.000 0.277 638 N C -2.392 173.245 175.510 0.213 0.000 1.750 638 N CA -1.231 51.868 53.050 0.083 0.000 0.827 638 N CB 1.425 39.922 38.487 0.017 0.000 1.200 638 N HN 0.197 nan 8.380 nan 0.000 0.494 639 P HA -0.024 nan 4.420 nan 0.000 0.217 639 P C 0.478 178.007 177.300 0.382 0.000 1.151 639 P CA 0.881 64.128 63.100 0.244 0.000 0.828 639 P CB 0.692 32.478 31.700 0.143 0.000 0.788 640 I N -4.951 115.861 120.570 0.403 0.000 2.892 640 I HA 0.772 4.915 4.170 -0.044 0.000 0.306 640 I C -0.436 175.853 176.117 0.286 0.000 1.078 640 I CA -1.988 59.493 61.300 0.302 0.000 1.032 640 I CB 2.051 40.141 38.000 0.151 0.000 1.229 640 I HN -0.228 nan 8.210 nan 0.000 0.435 641 A N 3.473 126.211 122.820 -0.137 0.000 2.466 641 A HA 0.598 4.891 4.320 -0.044 0.000 0.238 641 A C -0.570 176.987 177.584 -0.044 0.000 1.074 641 A CA 0.306 52.129 52.037 -0.356 0.000 0.774 641 A CB -0.245 18.483 19.000 -0.454 0.000 1.015 641 A HN 0.806 nan 8.150 nan 0.000 0.498 642 F N -0.604 119.324 119.950 -0.037 0.000 2.685 642 F HA 0.692 5.192 4.527 -0.045 0.000 0.315 642 F C -0.872 174.932 175.800 0.007 0.000 1.126 642 F CA -1.392 56.606 58.000 -0.004 0.000 0.950 642 F CB 1.325 40.343 39.000 0.029 0.000 1.360 642 F HN 0.498 nan 8.300 nan 0.000 0.469 643 V N 1.224 121.278 119.914 0.235 0.000 2.540 643 V HA 0.472 4.565 4.120 -0.044 0.000 0.302 643 V C -0.833 175.418 176.094 0.262 0.000 1.035 643 V CA -0.350 62.048 62.300 0.165 0.000 0.873 643 V CB 1.793 33.659 31.823 0.072 0.000 0.992 643 V HN 0.861 nan 8.190 nan 0.000 0.428 644 E N 6.859 127.218 120.200 0.265 0.000 2.283 644 E HA 0.528 4.851 4.350 -0.044 0.000 0.278 644 E C -0.920 175.767 176.600 0.146 0.000 1.027 644 E CA -0.300 56.232 56.400 0.220 0.000 0.843 644 E CB 1.920 31.759 29.700 0.232 0.000 1.062 644 E HN 0.582 nan 8.360 nan 0.000 0.401 645 I N 2.206 122.851 120.570 0.124 0.000 2.545 645 I HA 0.176 4.319 4.170 -0.044 0.000 0.292 645 I C -0.166 176.006 176.117 0.091 0.000 1.040 645 I CA -1.112 60.247 61.300 0.098 0.000 1.068 645 I CB 1.989 40.038 38.000 0.082 0.000 1.251 645 I HN 0.460 nan 8.210 nan 0.000 0.424 646 N N 3.498 122.247 118.700 0.081 0.000 2.492 646 N HA -0.017 4.697 4.740 -0.044 0.000 0.262 646 N C 0.919 176.465 175.510 0.060 0.000 1.202 646 N CA 0.369 53.462 53.050 0.070 0.000 0.926 646 N CB 0.942 39.471 38.487 0.070 0.000 1.078 646 N HN 0.542 nan 8.380 nan 0.000 0.454 647 E N 1.364 121.595 120.200 0.051 0.000 2.070 647 E HA -0.301 4.022 4.350 -0.044 0.000 0.197 647 E C 1.120 177.742 176.600 0.037 0.000 1.004 647 E CA 1.398 57.823 56.400 0.042 0.000 0.805 647 E CB 0.002 29.720 29.700 0.029 0.000 0.744 647 E HN 0.760 nan 8.360 nan 0.000 0.451 648 E N 0.624 120.846 120.200 0.037 0.000 2.051 648 E HA -0.231 4.092 4.350 -0.044 0.000 0.192 648 E C 1.498 178.118 176.600 0.033 0.000 0.991 648 E CA 1.445 57.864 56.400 0.033 0.000 0.799 648 E CB 0.054 29.774 29.700 0.033 0.000 0.748 648 E HN 0.147 nan 8.360 nan 0.000 0.449 649 D N 0.434 120.858 120.400 0.040 0.000 2.092 649 D HA -0.162 4.452 4.640 -0.044 0.000 0.193 649 D C 1.847 178.167 176.300 0.034 0.000 0.994 649 D CA 1.800 55.823 54.000 0.038 0.000 0.828 649 D CB -0.466 40.362 40.800 0.048 0.000 0.963 649 D HN 0.314 nan 8.370 nan 0.000 0.450 650 A N 0.707 123.551 122.820 0.040 0.000 1.933 650 A HA -0.037 4.257 4.320 -0.044 0.000 0.218 650 A C 2.263 179.866 177.584 0.031 0.000 1.175 650 A CA 2.165 54.225 52.037 0.038 0.000 0.628 650 A CB -0.753 18.277 19.000 0.051 0.000 0.814 650 A HN 0.236 nan 8.150 nan 0.000 0.444 651 A N 0.437 123.275 122.820 0.030 0.000 2.019 651 A HA -0.143 4.151 4.320 -0.044 0.000 0.219 651 A C 2.117 179.712 177.584 0.018 0.000 1.164 651 A CA 1.718 53.769 52.037 0.024 0.000 0.644 651 A CB -0.364 18.649 19.000 0.022 0.000 0.805 651 A HN 0.744 nan 8.150 nan 0.000 0.449 652 R N -1.903 118.607 120.500 0.018 0.000 2.404 652 R HA 0.123 4.436 4.340 -0.044 0.000 0.237 652 R C 0.915 177.220 176.300 0.009 0.000 0.907 652 R CA 0.966 57.073 56.100 0.012 0.000 1.063 652 R CB -0.658 29.649 30.300 0.012 0.000 1.134 652 R HN 0.219 nan 8.270 nan 0.000 0.529 653 T N -0.640 113.921 114.554 0.012 0.000 3.100 653 T HA 0.205 4.529 4.350 -0.044 0.000 0.253 653 T C 1.321 176.025 174.700 0.008 0.000 1.118 653 T CA 0.361 62.465 62.100 0.007 0.000 1.058 653 T CB 0.463 69.337 68.868 0.009 0.000 0.953 653 T HN 0.506 nan 8.240 nan 0.000 0.515 654 G N 1.817 110.624 108.800 0.011 0.000 2.198 654 G HA2 -0.225 3.708 3.960 -0.044 0.000 0.257 654 G HA3 -0.225 3.708 3.960 -0.044 0.000 0.257 654 G C -0.070 174.839 174.900 0.014 0.000 1.042 654 G CA -0.317 44.790 45.100 0.011 0.000 0.791 654 G HN 0.607 nan 8.290 nan 0.000 0.502 655 I N 0.253 120.835 120.570 0.020 0.000 2.336 655 I HA 0.356 4.500 4.170 -0.044 0.000 0.292 655 I C 0.682 176.819 176.117 0.035 0.000 0.991 655 I CA -0.566 60.748 61.300 0.023 0.000 1.227 655 I CB 1.292 39.307 38.000 0.025 0.000 1.366 655 I HN -0.004 nan 8.210 nan 0.000 0.466 656 K N 3.514 123.935 120.400 0.034 0.000 2.106 656 K HA 0.332 4.626 4.320 -0.044 0.000 0.246 656 K C -0.441 176.201 176.600 0.070 0.000 0.987 656 K CA -0.971 55.349 56.287 0.055 0.000 0.904 656 K CB 0.984 33.512 32.500 0.046 0.000 1.071 656 K HN 0.430 nan 8.250 nan 0.000 0.453 657 H N -0.274 118.801 119.070 0.009 0.000 2.964 657 H HA 0.099 4.628 4.556 -0.044 0.000 0.328 657 H C 0.982 176.314 175.328 0.007 0.000 1.030 657 H CA 1.819 57.871 56.048 0.007 0.000 1.445 657 H CB 0.265 30.026 29.762 -0.001 0.000 1.449 657 H HN 0.786 nan 8.280 nan 0.000 0.581 658 G N 3.831 112.325 108.800 -0.509 0.000 2.166 658 G HA2 -0.303 3.631 3.960 -0.044 0.000 0.260 658 G HA3 -0.303 3.631 3.960 -0.044 0.000 0.260 658 G C -0.061 174.769 174.900 -0.117 0.000 0.986 658 G CA 0.281 45.196 45.100 -0.308 0.000 0.683 658 G HN 0.738 nan 8.290 nan 0.000 0.527 659 D N 0.367 120.724 120.400 -0.073 0.000 2.414 659 D HA 0.420 5.033 4.640 -0.044 0.000 0.242 659 D C 0.796 177.079 176.300 -0.028 0.000 1.129 659 D CA 0.797 54.778 54.000 -0.031 0.000 0.885 659 D CB 1.229 42.023 40.800 -0.011 0.000 1.198 659 D HN 0.256 nan 8.370 nan 0.000 0.437 660 S N 1.708 117.398 115.700 -0.017 0.000 2.448 660 S HA 0.424 4.867 4.470 -0.044 0.000 0.279 660 S C -0.220 174.376 174.600 -0.007 0.000 1.195 660 S CA -0.760 57.433 58.200 -0.011 0.000 1.051 660 S CB -0.077 63.118 63.200 -0.008 0.000 0.948 660 S HN 0.296 nan 8.310 nan 0.000 0.493 661 V N 3.462 123.374 119.914 -0.003 0.000 3.046 661 V HA 0.712 4.806 4.120 -0.044 0.000 0.316 661 V C -0.526 175.566 176.094 -0.004 0.000 1.104 661 V CA -1.150 61.149 62.300 -0.001 0.000 1.006 661 V CB 1.544 33.370 31.823 0.005 0.000 1.058 661 V HN 0.821 nan 8.190 nan 0.000 0.440 662 I N 2.579 123.145 120.570 -0.006 0.000 2.330 662 I HA 0.445 4.588 4.170 -0.044 0.000 0.289 662 I C -0.433 175.679 176.117 -0.008 0.000 1.001 662 I CA -0.734 60.561 61.300 -0.009 0.000 1.193 662 I CB 1.743 39.737 38.000 -0.010 0.000 1.345 662 I HN 0.480 nan 8.210 nan 0.000 0.461 663 V N 6.044 125.950 119.914 -0.014 0.000 2.465 663 V HA 0.370 4.463 4.120 -0.044 0.000 0.279 663 V C -0.038 176.042 176.094 -0.023 0.000 1.045 663 V CA -0.423 61.865 62.300 -0.020 0.000 0.938 663 V CB 1.287 33.089 31.823 -0.035 0.000 0.986 663 V HN 0.735 nan 8.190 nan 0.000 0.467 664 E N 2.792 122.991 120.200 -0.001 0.000 2.275 664 E HA 0.645 4.968 4.350 -0.044 0.000 0.270 664 E C -0.505 176.133 176.600 0.063 0.000 0.882 664 E CA -0.463 55.954 56.400 0.029 0.000 0.758 664 E CB 2.240 31.981 29.700 0.068 0.000 1.195 664 E HN 0.887 nan 8.360 nan 0.000 0.419 665 T N 0.460 114.990 114.554 -0.040 0.000 2.718 665 T HA 0.426 4.750 4.350 -0.044 0.000 0.267 665 T C 0.870 175.385 174.700 -0.307 0.000 0.957 665 T CA -0.716 61.236 62.100 -0.246 0.000 1.025 665 T CB 1.042 69.721 68.868 -0.314 0.000 1.355 665 T HN 0.464 nan 8.240 nan 0.000 0.572 666 R N -0.395 119.781 120.500 -0.539 0.000 2.235 666 R HA 0.172 4.486 4.340 -0.044 0.000 0.213 666 R C 2.400 178.606 176.300 -0.158 0.000 1.059 666 R CA 0.795 56.691 56.100 -0.339 0.000 0.997 666 R CB -0.053 30.025 30.300 -0.371 0.000 0.884 666 R HN 0.527 nan 8.270 nan 0.000 0.462 667 R N -0.906 119.497 120.500 -0.160 0.000 2.167 667 R HA 0.136 4.450 4.340 -0.044 0.000 0.201 667 R C 0.160 176.413 176.300 -0.078 0.000 1.024 667 R CA 0.447 56.481 56.100 -0.109 0.000 1.053 667 R CB 0.449 30.678 30.300 -0.118 0.000 0.987 667 R HN -0.005 nan 8.270 nan 0.000 0.493 668 D N -1.838 118.514 120.400 -0.080 0.000 2.692 668 D HA 0.553 5.167 4.640 -0.044 0.000 0.303 668 D C -1.791 174.485 176.300 -0.041 0.000 1.278 668 D CA -0.518 53.451 54.000 -0.052 0.000 0.852 668 D CB 1.948 42.717 40.800 -0.052 0.000 1.375 668 D HN 0.026 nan 8.370 nan 0.000 0.453 669 A N 0.688 123.491 122.820 -0.028 0.000 2.393 669 A HA 0.777 5.070 4.320 -0.044 0.000 0.306 669 A C -1.218 176.350 177.584 -0.027 0.000 1.050 669 A CA -0.540 51.485 52.037 -0.021 0.000 0.724 669 A CB 1.395 20.391 19.000 -0.007 0.000 1.248 669 A HN 0.462 nan 8.150 nan 0.000 0.424 670 M N 1.712 121.293 119.600 -0.030 0.000 2.378 670 M HA 0.435 4.888 4.480 -0.044 0.000 0.289 670 M C -1.000 175.284 176.300 -0.027 0.000 1.136 670 M CA -0.232 55.048 55.300 -0.032 0.000 0.917 670 M CB 2.041 34.614 32.600 -0.044 0.000 1.669 670 M HN 0.855 nan 8.290 nan 0.000 0.461 671 E N 4.243 124.428 120.200 -0.024 0.000 2.200 671 E HA 0.658 4.981 4.350 -0.044 0.000 0.283 671 E C -1.948 174.640 176.600 -0.020 0.000 1.015 671 E CA -0.379 56.010 56.400 -0.018 0.000 0.819 671 E CB 1.013 30.704 29.700 -0.014 0.000 1.081 671 E HN 0.665 nan 8.360 nan 0.000 0.397 672 L N 5.664 126.880 121.223 -0.011 0.000 2.466 672 L HA 0.467 4.781 4.340 -0.044 0.000 0.258 672 L C -2.406 174.473 176.870 0.016 0.000 0.973 672 L CA -2.340 52.499 54.840 -0.002 0.000 0.826 672 L CB 2.584 44.637 42.059 -0.011 0.000 1.372 672 L HN 0.560 nan 8.230 nan 0.000 0.409 673 P HA 0.171 nan 4.420 nan 0.000 0.276 673 P C -0.825 176.495 177.300 0.032 0.000 1.243 673 P CA -0.168 62.944 63.100 0.019 0.000 0.768 673 P CB 1.267 32.982 31.700 0.024 0.000 0.856 674 A N 4.703 127.513 122.820 -0.015 0.000 2.340 674 A HA 0.416 4.710 4.320 -0.044 0.000 0.268 674 A C 0.311 177.842 177.584 -0.088 0.000 1.100 674 A CA -0.472 51.563 52.037 -0.003 0.000 0.803 674 A CB 0.189 19.190 19.000 0.000 0.000 1.043 674 A HN 0.595 nan 8.150 nan 0.000 0.488 675 R N 1.829 122.340 120.500 0.018 0.000 2.472 675 R HA 0.456 4.769 4.340 -0.044 0.000 0.294 675 R C -1.169 175.254 176.300 0.205 0.000 1.243 675 R CA -0.347 55.786 56.100 0.055 0.000 1.023 675 R CB 1.203 31.529 30.300 0.044 0.000 1.157 675 R HN 0.804 nan 8.270 nan 0.000 0.530 676 V N 0.828 120.971 119.914 0.383 0.000 2.407 676 V HA 0.819 4.912 4.120 -0.044 0.000 0.278 676 V C -0.472 175.689 176.094 0.112 0.000 1.037 676 V CA 0.033 62.457 62.300 0.206 0.000 0.900 676 V CB 1.514 33.434 31.823 0.161 0.000 0.983 676 V HN 0.691 nan 8.190 nan 0.000 0.459 677 S N 2.569 118.309 115.700 0.068 0.000 2.655 677 S HA 0.339 4.783 4.470 -0.044 0.000 0.266 677 S C -0.329 174.292 174.600 0.035 0.000 1.149 677 S CA 0.112 58.327 58.200 0.025 0.000 0.818 677 S CB 1.684 64.892 63.200 0.014 0.000 1.130 677 S HN 1.085 nan 8.310 nan 0.000 0.476 678 D N 0.620 121.034 120.400 0.024 0.000 2.328 678 D HA 0.072 4.686 4.640 -0.044 0.000 0.221 678 D C 1.385 177.714 176.300 0.047 0.000 1.072 678 D CA 0.199 54.221 54.000 0.037 0.000 0.850 678 D CB -0.330 40.488 40.800 0.031 0.000 0.922 678 D HN 0.157 nan 8.370 nan 0.000 0.516 679 V N 0.312 120.250 119.914 0.041 0.000 2.261 679 V HA -0.188 3.905 4.120 -0.044 0.000 0.246 679 V C 1.357 177.493 176.094 0.070 0.000 1.047 679 V CA 0.871 63.197 62.300 0.042 0.000 1.015 679 V CB -0.407 31.439 31.823 0.038 0.000 0.642 679 V HN 0.380 nan 8.190 nan 0.000 0.446 680 C N 1.656 121.006 119.300 0.083 0.000 2.435 680 C HA 0.447 4.881 4.460 -0.044 0.000 0.375 680 C C 1.095 176.137 174.990 0.087 0.000 1.281 680 C CA -1.085 57.989 59.018 0.094 0.000 1.963 680 C CB -0.188 27.616 27.740 0.106 0.000 2.490 680 C HN 0.614 nan 8.230 nan 0.000 0.557 681 R N 3.682 124.234 120.500 0.086 0.000 2.734 681 R HA 0.201 4.514 4.340 -0.044 0.000 0.266 681 R C -2.720 173.630 176.300 0.084 0.000 1.044 681 R CA -0.596 55.548 56.100 0.073 0.000 1.128 681 R CB -0.338 29.994 30.300 0.053 0.000 1.010 681 R HN 0.366 nan 8.270 nan 0.000 0.461 682 P HA 0.024 nan 4.420 nan 0.000 0.258 682 P C 0.174 177.539 177.300 0.110 0.000 1.187 682 P CA 1.375 64.523 63.100 0.080 0.000 0.767 682 P CB 0.724 32.462 31.700 0.064 0.000 0.770 683 G N 1.854 110.726 108.800 0.119 0.000 2.205 683 G HA2 -0.120 3.813 3.960 -0.044 0.000 0.180 683 G HA3 -0.120 3.813 3.960 -0.044 0.000 0.180 683 G C -0.654 174.382 174.900 0.227 0.000 1.004 683 G CA -0.283 44.911 45.100 0.157 0.000 0.670 683 G HN 0.590 nan 8.290 nan 0.000 0.496 684 L N 1.737 123.073 121.223 0.189 0.000 2.381 684 L HA 0.929 5.243 4.340 -0.044 0.000 0.268 684 L C -0.167 176.790 176.870 0.145 0.000 0.997 684 L CA -1.384 53.578 54.840 0.203 0.000 0.818 684 L CB 1.664 43.826 42.059 0.171 0.000 1.310 684 L HN 0.484 nan 8.230 nan 0.000 0.416 685 I N 1.287 121.942 120.570 0.142 0.000 2.892 685 I HA 1.016 5.159 4.170 -0.044 0.000 0.306 685 I C -0.916 175.282 176.117 0.135 0.000 1.078 685 I CA -0.925 60.446 61.300 0.118 0.000 1.032 685 I CB 2.176 40.226 38.000 0.084 0.000 1.229 685 I HN 0.799 nan 8.210 nan 0.000 0.435 686 A N 3.495 126.397 122.820 0.137 0.000 2.455 686 A HA 0.771 5.064 4.320 -0.044 0.000 0.300 686 A C -0.821 176.829 177.584 0.110 0.000 1.040 686 A CA -0.571 51.556 52.037 0.151 0.000 0.697 686 A CB 1.703 20.799 19.000 0.160 0.000 1.265 686 A HN 1.107 nan 8.150 nan 0.000 0.407 687 V N -0.070 119.904 119.914 0.100 0.000 2.715 687 V HA 0.928 5.021 4.120 -0.044 0.000 0.310 687 V C -2.860 173.192 176.094 -0.070 0.000 1.054 687 V CA -2.392 59.884 62.300 -0.040 0.000 0.928 687 V CB 1.846 33.674 31.823 0.007 0.000 1.007 687 V HN 0.726 nan 8.190 nan 0.000 0.437 688 P HA 0.495 nan 4.420 nan 0.000 0.283 688 P C -0.572 176.613 177.300 -0.191 0.000 1.278 688 P CA -0.574 62.400 63.100 -0.211 0.000 0.834 688 P CB 1.305 32.816 31.700 -0.315 0.000 1.150 689 F N -1.732 118.113 119.950 -0.175 0.000 2.735 689 F HA 0.364 4.864 4.527 -0.045 0.000 0.308 689 F C 1.188 176.993 175.800 0.009 0.000 1.112 689 F CA -0.768 57.149 58.000 -0.139 0.000 1.235 689 F CB -0.996 37.936 39.000 -0.114 0.000 1.027 689 F HN 0.051 nan 8.300 nan 0.000 0.528 690 F N -0.423 119.365 119.950 -0.270 0.000 2.367 690 F HA 0.177 4.677 4.527 -0.045 0.000 0.298 690 F C 0.707 176.472 175.800 -0.059 0.000 1.094 690 F CA -0.150 57.707 58.000 -0.239 0.000 1.409 690 F CB -0.553 38.181 39.000 -0.443 0.000 1.064 690 F HN -0.061 nan 8.300 nan 0.000 0.528 691 D N 3.385 123.446 120.400 -0.566 0.000 2.339 691 D HA 0.128 4.742 4.640 -0.044 0.000 0.256 691 D C -1.635 174.590 176.300 -0.124 0.000 1.214 691 D CA -2.778 51.036 54.000 -0.310 0.000 0.877 691 D CB 1.320 41.799 40.800 -0.535 0.000 1.111 691 D HN 0.028 nan 8.370 nan 0.000 0.478 692 P HA -0.010 nan 4.420 nan 0.000 0.236 692 P C 0.267 177.518 177.300 -0.082 0.000 1.177 692 P CA 0.551 63.638 63.100 -0.022 0.000 0.773 692 P CB 0.354 32.134 31.700 0.133 0.000 0.878 693 K N -0.464 119.896 120.400 -0.067 0.000 2.393 693 K HA 0.122 4.416 4.320 -0.044 0.000 0.193 693 K C 0.626 177.178 176.600 -0.080 0.000 1.026 693 K CA 0.478 56.731 56.287 -0.056 0.000 1.064 693 K CB 0.300 32.782 32.500 -0.031 0.000 0.833 693 K HN -0.081 nan 8.250 nan 0.000 0.521 694 K N 1.629 121.953 120.400 -0.128 0.000 2.687 694 K HA 0.244 4.538 4.320 -0.044 0.000 0.197 694 K C -0.911 175.591 176.600 -0.163 0.000 1.049 694 K CA -0.115 56.091 56.287 -0.134 0.000 1.030 694 K CB 1.067 33.472 32.500 -0.159 0.000 1.261 694 K HN 0.056 nan 8.250 nan 0.000 0.565 695 L N 3.307 124.448 121.223 -0.136 0.000 2.395 695 L HA 0.024 4.337 4.340 -0.044 0.000 0.268 695 L C 1.948 178.774 176.870 -0.073 0.000 1.223 695 L CA -0.361 54.386 54.840 -0.156 0.000 1.093 695 L CB -0.122 41.868 42.059 -0.116 0.000 1.349 695 L HN 0.239 nan 8.230 nan 0.000 0.427 696 V N -0.382 119.508 119.914 -0.040 0.000 2.453 696 V HA -0.291 3.803 4.120 -0.044 0.000 0.252 696 V C 1.594 177.801 176.094 0.187 0.000 1.068 696 V CA 2.137 64.480 62.300 0.071 0.000 1.070 696 V CB -0.760 31.145 31.823 0.138 0.000 0.664 696 V HN 0.764 nan 8.190 nan 0.000 0.461 697 N N 0.302 119.072 118.700 0.117 0.000 2.635 697 N HA -0.048 4.665 4.740 -0.044 0.000 0.191 697 N C 1.570 177.104 175.510 0.041 0.000 1.155 697 N CA 0.730 53.860 53.050 0.133 0.000 0.927 697 N CB -0.315 38.173 38.487 0.001 0.000 0.976 697 N HN 0.613 nan 8.380 nan 0.000 0.448 698 K N 0.088 120.483 120.400 -0.009 0.000 2.148 698 K HA -0.019 4.274 4.320 -0.044 0.000 0.204 698 K C 1.323 177.892 176.600 -0.052 0.000 1.050 698 K CA 0.818 57.070 56.287 -0.058 0.000 0.942 698 K CB 0.086 32.554 32.500 -0.052 0.000 0.724 698 K HN 0.236 nan 8.250 nan 0.000 0.446 699 L N -0.439 120.757 121.223 -0.045 0.000 2.209 699 L HA 0.068 4.381 4.340 -0.044 0.000 0.207 699 L C 0.559 177.275 176.870 -0.256 0.000 1.094 699 L CA 0.109 54.841 54.840 -0.180 0.000 0.790 699 L CB -0.125 41.762 42.059 -0.286 0.000 0.932 699 L HN -0.050 nan 8.230 nan 0.000 0.447 700 F N 0.417 120.318 119.950 -0.083 0.000 2.429 700 F HA 0.229 4.729 4.527 -0.044 0.000 0.348 700 F C 0.456 176.182 175.800 -0.124 0.000 1.109 700 F CA -0.753 57.195 58.000 -0.086 0.000 1.232 700 F CB 0.580 39.554 39.000 -0.043 0.000 1.157 700 F HN -0.208 nan 8.300 nan 0.000 0.564 701 L N 2.984 124.224 121.223 0.029 0.000 2.464 701 L HA 0.167 4.480 4.340 -0.044 0.000 0.264 701 L C 0.391 177.213 176.870 -0.080 0.000 1.199 701 L CA -0.114 54.698 54.840 -0.047 0.000 0.818 701 L CB 0.432 42.450 42.059 -0.068 0.000 1.102 701 L HN 0.662 nan 8.230 nan 0.000 0.473 702 D N 1.921 122.247 120.400 -0.124 0.000 2.892 702 D HA 0.281 4.895 4.640 -0.044 0.000 0.291 702 D C -0.081 176.127 176.300 -0.153 0.000 1.341 702 D CA -0.259 53.628 54.000 -0.188 0.000 0.844 702 D CB -0.056 40.640 40.800 -0.173 0.000 1.093 702 D HN 0.577 nan 8.370 nan 0.000 0.480 703 A N 0.746 123.487 122.820 -0.132 0.000 2.425 703 A HA 0.544 4.838 4.320 -0.044 0.000 0.249 703 A C 0.701 178.203 177.584 -0.137 0.000 1.084 703 A CA -0.127 51.844 52.037 -0.110 0.000 0.781 703 A CB 0.209 19.156 19.000 -0.087 0.000 1.019 703 A HN 0.394 nan 8.150 nan 0.000 0.490 704 T N -0.214 114.265 114.554 -0.124 0.000 2.885 704 T HA 0.457 4.780 4.350 -0.044 0.000 0.285 704 T C -0.419 174.189 174.700 -0.154 0.000 1.019 704 T CA -0.761 61.250 62.100 -0.148 0.000 1.010 704 T CB 1.376 70.150 68.868 -0.156 0.000 1.022 704 T HN 0.637 nan 8.240 nan 0.000 0.466 705 D N 2.416 122.715 120.400 -0.167 0.000 2.487 705 D HA 0.088 4.702 4.640 -0.044 0.000 0.243 705 D C -1.528 174.648 176.300 -0.207 0.000 1.154 705 D CA -1.610 52.273 54.000 -0.196 0.000 0.876 705 D CB 1.399 42.087 40.800 -0.186 0.000 1.161 705 D HN 0.222 nan 8.370 nan 0.000 0.478 706 P HA -0.041 nan 4.420 nan 0.000 0.233 706 P C 1.257 178.456 177.300 -0.168 0.000 1.167 706 P CA 0.186 63.182 63.100 -0.173 0.000 0.770 706 P CB 0.483 32.096 31.700 -0.146 0.000 0.837 707 V N 0.026 119.826 119.914 -0.189 0.000 2.403 707 V HA -0.105 3.988 4.120 -0.044 0.000 0.239 707 V C 2.412 178.412 176.094 -0.157 0.000 1.041 707 V CA 2.286 64.497 62.300 -0.149 0.000 1.051 707 V CB -1.227 30.517 31.823 -0.132 0.000 0.704 707 V HN 0.204 nan 8.190 nan 0.000 0.472 708 S N -1.197 114.413 115.700 -0.150 0.000 2.458 708 S HA -0.020 4.424 4.470 -0.044 0.000 0.223 708 S C 1.165 175.661 174.600 -0.173 0.000 1.019 708 S CA 0.037 58.165 58.200 -0.119 0.000 0.937 708 S CB 0.012 63.182 63.200 -0.050 0.000 0.788 708 S HN 0.390 nan 8.310 nan 0.000 0.511 709 R N 0.992 121.353 120.500 -0.232 0.000 3.776 709 R HA -0.106 4.208 4.340 -0.044 0.000 0.312 709 R C -0.371 175.817 176.300 -0.185 0.000 1.181 709 R CA 0.900 56.804 56.100 -0.327 0.000 0.836 709 R CB -2.531 27.366 30.300 -0.673 0.000 1.324 709 R HN 0.856 nan 8.270 nan 0.000 0.501 710 E N 1.613 121.743 120.200 -0.118 0.000 2.289 710 E HA 0.300 4.623 4.350 -0.044 0.000 0.278 710 E C -2.191 174.333 176.600 -0.127 0.000 1.032 710 E CA -2.003 54.357 56.400 -0.067 0.000 0.854 710 E CB 0.986 30.678 29.700 -0.014 0.000 1.046 710 E HN -0.073 nan 8.360 nan 0.000 0.409 711 P HA 0.076 nan 4.420 nan 0.000 0.276 711 P C -1.062 176.044 177.300 -0.323 0.000 1.244 711 P CA -0.145 62.738 63.100 -0.361 0.000 0.801 711 P CB 0.562 31.841 31.700 -0.701 0.000 1.006 712 E N 0.993 121.036 120.200 -0.262 0.000 2.028 712 E HA 0.070 4.394 4.350 -0.044 0.000 0.275 712 E C -0.053 176.485 176.600 -0.103 0.000 1.171 712 E CA -0.130 56.194 56.400 -0.128 0.000 1.186 712 E CB -0.689 28.971 29.700 -0.067 0.000 1.256 712 E HN 0.401 nan 8.360 nan 0.000 0.474 713 Y N 0.956 121.171 120.300 -0.143 0.000 2.569 713 Y HA -0.146 4.377 4.550 -0.045 0.000 0.293 713 Y C 1.947 177.698 175.900 -0.249 0.000 1.144 713 Y CA 0.468 58.368 58.100 -0.333 0.000 1.321 713 Y CB 0.174 38.350 38.460 -0.473 0.000 0.982 713 Y HN 0.201 nan 8.280 nan 0.000 0.558 714 K N 0.237 120.694 120.400 0.095 0.000 2.323 714 K HA 0.243 4.537 4.320 -0.044 0.000 0.197 714 K C -0.505 176.211 176.600 0.193 0.000 1.043 714 K CA 0.496 56.851 56.287 0.115 0.000 0.997 714 K CB 0.325 32.871 32.500 0.077 0.000 0.807 714 K HN 0.147 nan 8.250 nan 0.000 0.497 715 I N 0.407 121.101 120.570 0.207 0.000 2.571 715 I HA 0.281 4.424 4.170 -0.044 0.000 0.289 715 I C -0.855 175.387 176.117 0.208 0.000 1.115 715 I CA -1.024 60.410 61.300 0.225 0.000 1.045 715 I CB 1.889 39.990 38.000 0.169 0.000 1.238 715 I HN -0.020 nan 8.210 nan 0.000 0.424 716 C N 3.125 122.526 119.300 0.168 0.000 3.291 716 C HA 0.970 5.403 4.460 -0.044 0.000 0.316 716 C C -0.066 174.904 174.990 -0.033 0.000 1.391 716 C CA -0.708 58.322 59.018 0.019 0.000 1.394 716 C CB 1.262 28.952 27.740 -0.084 0.000 1.744 716 C HN 0.962 nan 8.230 nan 0.000 0.461 717 A N 1.062 123.813 122.820 -0.115 0.000 2.331 717 A HA 0.867 5.160 4.320 -0.044 0.000 0.283 717 A C 0.208 177.709 177.584 -0.139 0.000 1.142 717 A CA 0.454 52.413 52.037 -0.130 0.000 0.812 717 A CB 0.171 19.099 19.000 -0.121 0.000 1.074 717 A HN 2.506 nan 8.150 nan 0.000 0.497 718 A N 2.305 125.106 122.820 -0.032 0.000 2.569 718 A HA 0.914 5.207 4.320 -0.044 0.000 0.290 718 A C -0.369 177.284 177.584 0.115 0.000 1.136 718 A CA -0.796 51.263 52.037 0.037 0.000 0.710 718 A CB 1.283 20.247 19.000 -0.059 0.000 1.303 718 A HN 1.342 nan 8.150 nan 0.000 0.413 719 R N -0.676 119.898 120.500 0.123 0.000 2.771 719 R HA 0.835 5.148 4.340 -0.044 0.000 0.274 719 R C -1.898 174.412 176.300 0.015 0.000 0.987 719 R CA -0.747 55.374 56.100 0.037 0.000 0.908 719 R CB 1.812 32.091 30.300 -0.035 0.000 1.213 719 R HN 0.423 nan 8.270 nan 0.000 0.468 720 V N 1.947 121.860 119.914 -0.001 0.000 2.588 720 V HA 0.602 4.696 4.120 -0.044 0.000 0.304 720 V C -0.541 175.547 176.094 -0.009 0.000 1.042 720 V CA -0.730 61.570 62.300 0.000 0.000 0.877 720 V CB 1.616 33.445 31.823 0.011 0.000 0.996 720 V HN 0.879 nan 8.190 nan 0.000 0.425 721 R N 3.187 123.682 120.500 -0.010 0.000 2.744 721 R HA 0.631 4.944 4.340 -0.044 0.000 0.279 721 R C -0.717 175.579 176.300 -0.007 0.000 0.977 721 R CA -0.978 55.114 56.100 -0.012 0.000 0.906 721 R CB 1.993 32.281 30.300 -0.020 0.000 1.197 721 R HN 0.532 nan 8.270 nan 0.000 0.463 722 K N 1.997 122.394 120.400 -0.006 0.000 2.451 722 K HA 0.193 4.486 4.320 -0.044 0.000 0.280 722 K C -0.039 176.557 176.600 -0.007 0.000 1.020 722 K CA 0.189 56.473 56.287 -0.005 0.000 1.008 722 K CB 0.828 33.326 32.500 -0.003 0.000 0.917 722 K HN 0.693 nan 8.250 nan 0.000 0.478 723 A N 0.000 122.816 122.820 -0.007 0.000 2.254 723 A HA 0.000 4.293 4.320 -0.044 0.000 0.244 723 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 723 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 723 A HN 0.000 nan 8.150 nan 0.000 0.486