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 1obr_1_A DATA FIRST_RESID 1 DATA SEQUENCE DFPSYDSGYH NYNEMVNKIN TVASNYPNIV KKFSIGKSYE GRELWAVKIS DATA SEQUENCE DNVGTDENEP EVLYTALHHA REHLTVEMAL YTLDLFTQNY NLDSRITNLV DATA SEQUENCE NNREIYIVFN INPDGGEYDI SSGSYKSWRK NRQPNSGSSY VGTDLNRNYG DATA SEQUENCE YKWGCCGGSS GSPSSETYRG RSAFSAPETA AMRDFINSRV VGGKQQIKTL DATA SEQUENCE ITFHTYSELI LYPYGYTYTD VPSDMTQDDF NVFKTMANTM AQTNGYTPQQ DATA SEQUENCE ASDLYITDGD MTDWAYGQHK IFAFTFEMYP TSYNPGFYPP DEVIGRETSR DATA SEQUENCE NKEAVLYVAE KADcPYSVIG KSc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.179 176.300 -0.201 0.000 2.045 1 D CA 0.000 53.929 54.000 -0.118 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 F N 1.332 121.215 119.950 -0.112 0.000 2.602 2 F HA 0.242 4.769 4.527 0.000 0.000 0.367 2 F C -1.108 174.506 175.800 -0.310 0.000 1.126 2 F CA -0.247 57.644 58.000 -0.182 0.000 1.321 2 F CB 0.050 39.014 39.000 -0.060 0.000 1.094 2 F HN 0.047 nan 8.300 nan 0.000 0.594 3 P HA -0.105 nan 4.420 nan 0.000 0.264 3 P C 0.570 177.553 177.300 -0.529 0.000 1.179 3 P CA 0.330 63.076 63.100 -0.590 0.000 0.763 3 P CB 0.729 31.763 31.700 -1.111 0.000 0.806 4 S N 3.409 118.907 115.700 -0.336 0.000 2.380 4 S HA -0.252 4.218 4.470 0.000 0.000 0.229 4 S C 1.736 176.264 174.600 -0.119 0.000 1.043 4 S CA 1.839 59.949 58.200 -0.151 0.000 1.038 4 S CB -1.312 61.873 63.200 -0.025 0.000 0.872 4 S HN 0.557 nan 8.310 nan 0.000 0.456 5 Y N -0.256 120.076 120.300 0.052 0.000 2.616 5 Y HA 0.386 4.936 4.550 0.000 0.000 0.296 5 Y C 1.009 176.980 175.900 0.118 0.000 1.154 5 Y CA 0.415 58.557 58.100 0.070 0.000 1.325 5 Y CB -0.584 37.916 38.460 0.065 0.000 1.007 5 Y HN 0.160 nan 8.280 nan 0.000 0.542 6 D N -0.436 119.903 120.400 -0.101 0.000 2.535 6 D HA 0.057 4.697 4.640 0.000 0.000 0.229 6 D C 1.529 177.883 176.300 0.091 0.000 1.238 6 D CA 0.627 54.724 54.000 0.161 0.000 0.824 6 D CB 0.215 41.187 40.800 0.286 0.000 1.045 6 D HN 0.397 nan 8.370 nan 0.000 0.500 7 S N -0.846 114.849 115.700 -0.008 0.000 2.462 7 S HA -0.150 4.320 4.470 0.000 0.000 0.243 7 S C 2.166 176.672 174.600 -0.157 0.000 1.003 7 S CA 1.083 59.254 58.200 -0.049 0.000 0.970 7 S CB -0.587 62.590 63.200 -0.038 0.000 0.762 7 S HN 0.266 nan 8.310 nan 0.000 0.510 8 G N 0.076 108.775 108.800 -0.167 0.000 2.479 8 G HA2 -0.065 3.895 3.960 0.000 0.000 0.220 8 G HA3 -0.065 3.895 3.960 0.000 0.000 0.220 8 G C 0.294 174.896 174.900 -0.496 0.000 1.115 8 G CA 0.290 45.209 45.100 -0.301 0.000 0.757 8 G HN 0.566 nan 8.290 nan 0.000 0.560 9 Y N 0.079 120.062 120.300 -0.528 0.000 2.379 9 Y HA 0.366 4.916 4.550 0.000 0.000 0.337 9 Y C 0.489 176.002 175.900 -0.644 0.000 1.238 9 Y CA -0.447 57.233 58.100 -0.700 0.000 1.405 9 Y CB 0.612 38.154 38.460 -1.531 0.000 1.310 9 Y HN 0.128 nan 8.280 nan 0.000 0.569 10 H N 1.148 120.178 119.070 -0.067 0.000 2.517 10 H HA 0.222 4.778 4.556 0.000 0.000 0.317 10 H C 0.002 175.538 175.328 0.347 0.000 1.080 10 H CA -0.854 55.247 56.048 0.089 0.000 1.301 10 H CB 0.421 30.229 29.762 0.076 0.000 1.425 10 H HN 0.607 nan 8.280 nan 0.000 0.471 11 N N 1.687 120.692 118.700 0.508 0.000 2.364 11 N HA -0.053 4.687 4.740 0.000 0.000 0.264 11 N C 0.692 176.439 175.510 0.394 0.000 1.263 11 N CA -0.617 52.747 53.050 0.524 0.000 0.959 11 N CB 0.959 39.666 38.487 0.368 0.000 1.204 11 N HN 0.569 nan 8.380 nan 0.000 0.550 12 Y N 0.530 120.974 120.300 0.241 0.000 2.114 12 Y HA -0.257 4.293 4.550 0.000 0.000 0.282 12 Y C 1.801 177.804 175.900 0.170 0.000 1.165 12 Y CA 2.046 60.270 58.100 0.207 0.000 1.148 12 Y CB -0.479 38.091 38.460 0.183 0.000 0.972 12 Y HN 0.641 nan 8.280 nan 0.000 0.504 13 N N -0.329 118.506 118.700 0.225 0.000 2.142 13 N HA -0.170 4.570 4.740 0.000 0.000 0.186 13 N C 1.531 177.059 175.510 0.030 0.000 1.023 13 N CA 1.355 54.460 53.050 0.092 0.000 0.852 13 N CB -0.142 38.432 38.487 0.144 0.000 0.998 13 N HN 0.523 nan 8.380 nan 0.000 0.424 14 E N 0.732 120.995 120.200 0.106 0.000 2.204 14 E HA -0.190 4.160 4.350 0.000 0.000 0.195 14 E C 1.902 178.563 176.600 0.100 0.000 0.990 14 E CA 0.684 57.158 56.400 0.124 0.000 0.821 14 E CB -0.071 29.727 29.700 0.163 0.000 0.750 14 E HN 0.437 nan 8.360 nan 0.000 0.477 15 M N 0.887 120.507 119.600 0.033 0.000 2.123 15 M HA -0.132 4.349 4.480 0.000 0.000 0.263 15 M C 2.157 178.268 176.300 -0.314 0.000 1.069 15 M CA 1.296 56.505 55.300 -0.151 0.000 1.133 15 M CB 0.115 32.665 32.600 -0.082 0.000 1.356 15 M HN 0.028 nan 8.290 nan 0.000 0.415 16 V N 1.476 121.175 119.914 -0.358 0.000 2.343 16 V HA -0.305 3.815 4.120 0.000 0.000 0.247 16 V C 2.321 178.201 176.094 -0.355 0.000 1.051 16 V CA 2.195 64.219 62.300 -0.460 0.000 1.036 16 V CB -1.357 30.207 31.823 -0.431 0.000 0.654 16 V HN 0.654 nan 8.190 nan 0.000 0.451 17 N N 0.448 119.021 118.700 -0.213 0.000 2.166 17 N HA -0.249 4.491 4.740 0.000 0.000 0.186 17 N C 2.026 177.440 175.510 -0.159 0.000 1.019 17 N CA 1.696 54.656 53.050 -0.150 0.000 0.856 17 N CB -0.046 38.398 38.487 -0.071 0.000 0.993 17 N HN 0.520 nan 8.380 nan 0.000 0.426 18 K N 0.672 120.969 120.400 -0.172 0.000 2.097 18 K HA -0.033 4.287 4.320 0.000 0.000 0.205 18 K C 2.184 178.635 176.600 -0.247 0.000 1.050 18 K CA 0.774 56.954 56.287 -0.179 0.000 0.938 18 K CB 0.010 32.379 32.500 -0.218 0.000 0.718 18 K HN 0.195 nan 8.250 nan 0.000 0.442 19 I N 1.393 121.737 120.570 -0.378 0.000 2.252 19 I HA -0.269 3.901 4.170 0.000 0.000 0.245 19 I C 1.821 177.758 176.117 -0.300 0.000 1.102 19 I CA 0.851 61.890 61.300 -0.435 0.000 1.385 19 I CB -0.371 37.235 38.000 -0.657 0.000 1.064 19 I HN 0.212 nan 8.210 nan 0.000 0.414 20 N N 0.565 119.082 118.700 -0.305 0.000 2.120 20 N HA -0.134 4.606 4.740 0.000 0.000 0.188 20 N C 1.861 177.289 175.510 -0.137 0.000 1.024 20 N CA 1.791 54.702 53.050 -0.232 0.000 0.852 20 N CB -0.637 37.712 38.487 -0.229 0.000 1.003 20 N HN 0.270 nan 8.380 nan 0.000 0.424 21 T N 0.767 115.251 114.554 -0.115 0.000 2.746 21 T HA -0.056 4.294 4.350 0.000 0.000 0.267 21 T C 2.130 176.817 174.700 -0.021 0.000 1.039 21 T CA 1.005 63.067 62.100 -0.063 0.000 1.142 21 T CB -0.340 68.496 68.868 -0.052 0.000 0.866 21 T HN -0.018 nan 8.240 nan 0.000 0.444 22 V N 1.764 121.675 119.914 -0.005 0.000 2.307 22 V HA -0.131 3.989 4.120 0.000 0.000 0.245 22 V C 2.938 179.121 176.094 0.149 0.000 1.045 22 V CA 1.589 63.958 62.300 0.116 0.000 1.024 22 V CB -1.320 30.532 31.823 0.049 0.000 0.651 22 V HN 0.521 nan 8.190 nan 0.000 0.449 23 A N 0.918 123.760 122.820 0.037 0.000 1.908 23 A HA -0.251 4.069 4.320 0.000 0.000 0.218 23 A C 2.541 180.145 177.584 0.032 0.000 1.181 23 A CA 2.612 54.669 52.037 0.035 0.000 0.627 23 A CB -0.820 18.159 19.000 -0.035 0.000 0.818 23 A HN 0.700 nan 8.150 nan 0.000 0.445 24 S N -0.602 115.093 115.700 -0.009 0.000 2.461 24 S HA -0.061 4.409 4.470 0.000 0.000 0.228 24 S C 1.456 176.029 174.600 -0.046 0.000 1.005 24 S CA 1.057 59.241 58.200 -0.026 0.000 0.942 24 S CB -0.417 62.756 63.200 -0.045 0.000 0.776 24 S HN 0.523 nan 8.310 nan 0.000 0.514 25 N N 0.414 119.084 118.700 -0.051 0.000 2.424 25 N HA 0.132 4.872 4.740 0.000 0.000 0.178 25 N C -0.751 174.526 175.510 -0.389 0.000 1.060 25 N CA 0.613 53.530 53.050 -0.221 0.000 0.901 25 N CB 0.006 38.334 38.487 -0.265 0.000 0.979 25 N HN 0.571 nan 8.380 nan 0.000 0.451 26 Y N -0.360 119.931 120.300 -0.014 0.000 2.501 26 Y HA 0.315 4.865 4.550 0.000 0.000 0.331 26 Y C -1.743 174.145 175.900 -0.021 0.000 0.950 26 Y CA -1.691 56.403 58.100 -0.011 0.000 1.120 26 Y CB 1.244 39.695 38.460 -0.016 0.000 1.154 26 Y HN -0.029 nan 8.280 nan 0.000 0.630 27 P HA -0.142 nan 4.420 nan 0.000 0.221 27 P C 0.677 178.003 177.300 0.043 0.000 1.145 27 P CA 1.390 64.519 63.100 0.049 0.000 0.795 27 P CB 0.577 32.288 31.700 0.019 0.000 0.775 28 N N 0.060 118.792 118.700 0.055 0.000 2.354 28 N HA -0.023 4.717 4.740 0.000 0.000 0.179 28 N C 1.738 177.242 175.510 -0.010 0.000 1.021 28 N CA 0.911 53.982 53.050 0.036 0.000 0.887 28 N CB -0.281 38.244 38.487 0.064 0.000 0.974 28 N HN 0.396 nan 8.380 nan 0.000 0.437 29 I N -4.349 116.206 120.570 -0.026 0.000 4.439 29 I HA 0.309 4.479 4.170 0.000 0.000 0.331 29 I C -0.461 175.601 176.117 -0.091 0.000 1.345 29 I CA -0.122 61.095 61.300 -0.138 0.000 1.193 29 I CB 0.591 38.372 38.000 -0.364 0.000 1.221 29 I HN -0.345 nan 8.210 nan 0.000 0.429 30 V N 2.163 122.073 119.914 -0.007 0.000 2.540 30 V HA 0.472 4.592 4.120 0.000 0.000 0.302 30 V C -0.586 175.548 176.094 0.066 0.000 1.035 30 V CA -0.527 61.788 62.300 0.026 0.000 0.873 30 V CB 1.967 33.819 31.823 0.048 0.000 0.992 30 V HN 0.262 nan 8.190 nan 0.000 0.428 31 K N 3.816 124.282 120.400 0.110 0.000 2.507 31 K HA 0.495 4.816 4.320 0.000 0.000 0.252 31 K C -0.762 175.999 176.600 0.269 0.000 0.943 31 K CA -0.729 55.649 56.287 0.151 0.000 0.808 31 K CB 1.894 34.473 32.500 0.131 0.000 1.142 31 K HN 0.691 nan 8.250 nan 0.000 0.426 32 K N 4.238 124.763 120.400 0.208 0.000 2.185 32 K HA 0.327 4.647 4.320 0.000 0.000 0.271 32 K C -1.036 175.824 176.600 0.433 0.000 1.013 32 K CA -0.378 56.041 56.287 0.220 0.000 0.943 32 K CB 0.437 32.932 32.500 -0.008 0.000 0.998 32 K HN 0.493 nan 8.250 nan 0.000 0.468 33 F N -0.729 119.392 119.950 0.285 0.000 2.713 33 F HA 0.406 4.933 4.527 0.000 0.000 0.311 33 F C -1.210 174.813 175.800 0.372 0.000 1.141 33 F CA -1.100 57.081 58.000 0.302 0.000 0.939 33 F CB 1.262 40.369 39.000 0.179 0.000 1.325 33 F HN 0.332 nan 8.300 nan 0.000 0.453 34 S N 1.407 117.282 115.700 0.292 0.000 2.472 34 S HA 0.583 5.053 4.470 0.000 0.000 0.303 34 S C 0.405 174.988 174.600 -0.028 0.000 1.099 34 S CA -0.611 57.535 58.200 -0.089 0.000 1.077 34 S CB 1.005 63.959 63.200 -0.410 0.000 1.031 34 S HN 0.961 nan 8.310 nan 0.000 0.487 35 I N 1.855 122.341 120.570 -0.141 0.000 3.793 35 I HA 0.604 4.774 4.170 0.000 0.000 0.315 35 I C 0.860 176.951 176.117 -0.043 0.000 1.275 35 I CA -0.081 61.192 61.300 -0.045 0.000 1.214 35 I CB -0.495 37.429 38.000 -0.127 0.000 1.018 35 I HN 0.766 nan 8.210 nan 0.000 0.439 36 G N 1.033 109.767 108.800 -0.110 0.000 2.350 36 G HA2 0.215 4.176 3.960 0.000 0.000 0.276 36 G HA3 0.215 4.176 3.960 0.000 0.000 0.276 36 G C -1.814 172.990 174.900 -0.160 0.000 1.313 36 G CA -0.987 44.050 45.100 -0.104 0.000 0.903 36 G HN 0.116 nan 8.290 nan 0.000 0.490 37 K N 0.261 120.586 120.400 -0.125 0.000 2.378 37 K HA 0.664 4.984 4.320 0.000 0.000 0.252 37 K C 0.523 177.069 176.600 -0.091 0.000 0.931 37 K CA -0.214 55.993 56.287 -0.132 0.000 0.794 37 K CB 2.024 34.450 32.500 -0.123 0.000 1.181 37 K HN 0.904 nan 8.250 nan 0.000 0.425 38 S N 1.367 117.018 115.700 -0.083 0.000 2.617 38 S HA -0.024 4.446 4.470 0.000 0.000 0.259 38 S C 1.200 175.796 174.600 -0.006 0.000 1.301 38 S CA -0.245 57.941 58.200 -0.023 0.000 0.984 38 S CB 0.182 63.368 63.200 -0.023 0.000 0.954 38 S HN 0.682 nan 8.310 nan 0.000 0.572 39 Y N 1.262 121.537 120.300 -0.041 0.000 2.096 39 Y HA -0.215 4.335 4.550 0.000 0.000 0.278 39 Y C 2.101 177.976 175.900 -0.041 0.000 1.192 39 Y CA 2.476 60.557 58.100 -0.032 0.000 1.143 39 Y CB -0.476 37.975 38.460 -0.014 0.000 0.963 39 Y HN 0.838 nan 8.280 nan 0.000 0.505 40 E N -0.851 119.327 120.200 -0.037 0.000 2.494 40 E HA 0.150 4.500 4.350 0.000 0.000 0.193 40 E C 1.261 177.780 176.600 -0.136 0.000 1.074 40 E CA 0.450 56.788 56.400 -0.103 0.000 0.867 40 E CB -0.266 29.432 29.700 -0.003 0.000 0.924 40 E HN 0.671 nan 8.360 nan 0.000 0.502 41 G N 2.070 110.781 108.800 -0.148 0.000 2.141 41 G HA2 -0.304 3.656 3.960 0.000 0.000 0.242 41 G HA3 -0.304 3.656 3.960 0.000 0.000 0.242 41 G C 0.097 174.925 174.900 -0.121 0.000 0.982 41 G CA -0.220 44.803 45.100 -0.130 0.000 0.662 41 G HN 0.177 nan 8.290 nan 0.000 0.527 42 R N 0.394 120.803 120.500 -0.152 0.000 2.459 42 R HA 0.479 4.819 4.340 0.000 0.000 0.281 42 R C -0.006 176.195 176.300 -0.165 0.000 1.050 42 R CA -0.766 55.221 56.100 -0.189 0.000 1.055 42 R CB 0.839 30.862 30.300 -0.463 0.000 1.045 42 R HN 0.151 nan 8.270 nan 0.000 0.495 43 E N 2.161 122.252 120.200 -0.181 0.000 2.392 43 E HA 0.028 4.378 4.350 0.000 0.000 0.264 43 E C -0.225 176.089 176.600 -0.476 0.000 1.024 43 E CA 0.084 56.153 56.400 -0.552 0.000 0.903 43 E CB 0.712 29.603 29.700 -1.349 0.000 0.963 43 E HN 0.376 nan 8.360 nan 0.000 0.432 44 L N 3.785 124.757 121.223 -0.419 0.000 2.397 44 L HA 0.254 4.594 4.340 0.000 0.000 0.263 44 L C -0.063 176.680 176.870 -0.212 0.000 1.136 44 L CA -0.560 54.163 54.840 -0.195 0.000 1.019 44 L CB -0.080 41.899 42.059 -0.133 0.000 1.352 44 L HN 0.325 nan 8.230 nan 0.000 0.420 45 W N 2.441 123.769 121.300 0.046 0.000 2.210 45 W HA 0.440 5.100 4.660 -0.000 0.000 0.330 45 W C 0.577 177.081 176.519 -0.024 0.000 1.334 45 W CA -0.255 57.082 57.345 -0.012 0.000 1.227 45 W CB 0.805 30.266 29.460 0.001 0.000 1.178 45 W HN 0.458 nan 8.180 nan 0.000 0.560 46 A N 2.145 124.982 122.820 0.029 0.000 2.483 46 A HA 0.902 5.222 4.320 0.000 0.000 0.286 46 A C -0.977 176.519 177.584 -0.147 0.000 1.207 46 A CA -0.721 51.147 52.037 -0.282 0.000 0.764 46 A CB 1.439 19.745 19.000 -1.156 0.000 1.341 46 A HN 0.848 nan 8.150 nan 0.000 0.428 47 V N -2.161 117.745 119.914 -0.013 0.000 2.971 47 V HA 0.742 4.862 4.120 0.000 0.000 0.309 47 V C -0.864 175.454 176.094 0.375 0.000 1.130 47 V CA -0.885 61.556 62.300 0.236 0.000 0.964 47 V CB 1.833 33.827 31.823 0.285 0.000 1.029 47 V HN 0.949 nan 8.190 nan 0.000 0.427 48 K N 3.102 123.766 120.400 0.440 0.000 2.206 48 K HA 0.724 5.044 4.320 0.000 0.000 0.264 48 K C -1.585 175.017 176.600 0.004 0.000 0.967 48 K CA -0.741 55.672 56.287 0.210 0.000 0.844 48 K CB 1.692 34.296 32.500 0.173 0.000 1.099 48 K HN 0.863 nan 8.250 nan 0.000 0.441 49 I N 2.185 122.665 120.570 -0.149 0.000 2.436 49 I HA 0.286 4.456 4.170 0.000 0.000 0.289 49 I C -0.365 175.595 176.117 -0.260 0.000 1.010 49 I CA -0.377 60.812 61.300 -0.185 0.000 1.098 49 I CB 1.961 39.830 38.000 -0.220 0.000 1.266 49 I HN 0.648 nan 8.210 nan 0.000 0.434 50 S N 3.900 119.460 115.700 -0.233 0.000 2.707 50 S HA 0.150 4.620 4.470 0.000 0.000 0.270 50 S C -2.171 172.317 174.600 -0.188 0.000 1.031 50 S CA -0.900 57.168 58.200 -0.221 0.000 0.866 50 S CB 0.925 64.012 63.200 -0.188 0.000 1.114 50 S HN 0.765 nan 8.310 nan 0.000 0.465 51 D N 1.182 121.501 120.400 -0.136 0.000 2.339 51 D HA 0.308 4.948 4.640 0.000 0.000 0.245 51 D C 0.027 176.299 176.300 -0.046 0.000 1.115 51 D CA 0.130 54.087 54.000 -0.072 0.000 0.917 51 D CB -0.574 40.232 40.800 0.009 0.000 1.192 51 D HN 0.773 nan 8.370 nan 0.000 0.428 52 N N -0.610 118.076 118.700 -0.022 0.000 2.714 52 N HA -0.216 4.524 4.740 0.000 0.000 0.252 52 N C 0.726 176.218 175.510 -0.030 0.000 1.014 52 N CA 0.597 53.638 53.050 -0.015 0.000 0.735 52 N CB -1.040 37.442 38.487 -0.009 0.000 0.924 52 N HN 0.345 nan 8.380 nan 0.000 0.540 53 V N -0.191 119.699 119.914 -0.040 0.000 2.490 53 V HA -0.148 3.972 4.120 0.000 0.000 0.250 53 V C 2.154 178.234 176.094 -0.023 0.000 1.061 53 V CA 2.485 64.757 62.300 -0.047 0.000 1.064 53 V CB -0.448 31.348 31.823 -0.045 0.000 0.670 53 V HN 0.645 nan 8.190 nan 0.000 0.461 54 G N -0.955 107.839 108.800 -0.010 0.000 2.598 54 G HA2 -0.071 3.889 3.960 0.000 0.000 0.215 54 G HA3 -0.071 3.889 3.960 0.000 0.000 0.215 54 G C 0.905 175.800 174.900 -0.009 0.000 1.131 54 G CA 1.006 46.104 45.100 -0.003 0.000 0.785 54 G HN 0.575 nan 8.290 nan 0.000 0.539 55 T N -0.376 114.171 114.554 -0.012 0.000 2.823 55 T HA 0.359 4.709 4.350 0.000 0.000 0.279 55 T C -1.076 173.617 174.700 -0.012 0.000 0.998 55 T CA -0.740 61.354 62.100 -0.010 0.000 0.994 55 T CB 1.645 70.509 68.868 -0.006 0.000 0.960 55 T HN -0.065 nan 8.240 nan 0.000 0.448 56 D N 4.215 124.612 120.400 -0.006 0.000 2.455 56 D HA 0.150 4.790 4.640 0.000 0.000 0.234 56 D C 0.388 176.687 176.300 -0.002 0.000 1.224 56 D CA -0.060 53.940 54.000 0.001 0.000 0.999 56 D CB 0.115 40.919 40.800 0.006 0.000 1.072 56 D HN 0.596 nan 8.370 nan 0.000 0.514 57 E N 1.733 121.928 120.200 -0.009 0.000 2.351 57 E HA 0.100 4.450 4.350 0.000 0.000 0.255 57 E C 0.476 177.073 176.600 -0.006 0.000 1.188 57 E CA -0.657 55.737 56.400 -0.009 0.000 0.940 57 E CB 0.662 30.353 29.700 -0.014 0.000 1.094 57 E HN 0.302 nan 8.360 nan 0.000 0.474 58 N N 1.703 120.400 118.700 -0.005 0.000 3.298 58 N HA 0.009 4.749 4.740 0.000 0.000 0.292 58 N C -1.142 174.365 175.510 -0.005 0.000 1.271 58 N CA 0.218 53.266 53.050 -0.003 0.000 1.184 58 N CB 0.129 38.615 38.487 -0.002 0.000 1.452 58 N HN 0.380 nan 8.380 nan 0.000 0.534 59 E N 0.557 120.752 120.200 -0.009 0.000 2.263 59 E HA 0.443 4.793 4.350 0.000 0.000 0.264 59 E C -2.549 174.045 176.600 -0.009 0.000 0.923 59 E CA -2.106 54.286 56.400 -0.013 0.000 0.802 59 E CB 1.465 31.148 29.700 -0.028 0.000 1.228 59 E HN 0.231 nan 8.360 nan 0.000 0.417 60 P HA -0.014 nan 4.420 nan 0.000 0.268 60 P C -1.074 176.223 177.300 -0.006 0.000 1.204 60 P CA 0.367 63.465 63.100 -0.002 0.000 0.768 60 P CB 0.459 32.155 31.700 -0.005 0.000 0.842 61 E N 0.965 121.178 120.200 0.022 0.000 2.214 61 E HA 0.484 4.834 4.350 0.000 0.000 0.274 61 E C -0.761 175.869 176.600 0.049 0.000 0.977 61 E CA -1.017 55.418 56.400 0.058 0.000 0.827 61 E CB 1.466 31.281 29.700 0.191 0.000 1.130 61 E HN 0.111 nan 8.360 nan 0.000 0.394 62 V N 2.592 122.525 119.914 0.032 0.000 2.735 62 V HA 0.429 4.549 4.120 0.000 0.000 0.310 62 V C -0.905 175.179 176.094 -0.017 0.000 1.061 62 V CA -0.976 61.290 62.300 -0.057 0.000 0.913 62 V CB 1.688 33.421 31.823 -0.151 0.000 1.005 62 V HN 0.457 nan 8.190 nan 0.000 0.428 63 L N 4.395 125.539 121.223 -0.131 0.000 2.386 63 L HA 0.733 5.073 4.340 0.000 0.000 0.271 63 L C -1.602 175.129 176.870 -0.232 0.000 0.993 63 L CA -0.221 54.614 54.840 -0.008 0.000 0.819 63 L CB 1.729 43.878 42.059 0.151 0.000 1.294 63 L HN 0.584 nan 8.230 nan 0.000 0.414 64 Y N 2.582 122.977 120.300 0.157 0.000 2.409 64 Y HA 0.742 5.292 4.550 0.000 0.000 0.343 64 Y C 0.247 176.222 175.900 0.126 0.000 0.973 64 Y CA -0.639 57.544 58.100 0.138 0.000 1.064 64 Y CB 2.451 41.036 38.460 0.209 0.000 1.207 64 Y HN 0.606 nan 8.280 nan 0.000 0.452 65 T N 1.728 116.464 114.554 0.303 0.000 2.903 65 T HA 0.897 5.247 4.350 0.000 0.000 0.299 65 T C -1.298 173.609 174.700 0.345 0.000 1.093 65 T CA -0.424 61.831 62.100 0.258 0.000 1.002 65 T CB 1.095 70.115 68.868 0.254 0.000 1.127 65 T HN 0.860 nan 8.240 nan 0.000 0.488 66 A N 1.988 124.969 122.820 0.269 0.000 2.564 66 A HA 0.831 5.151 4.320 0.000 0.000 0.288 66 A C -0.441 177.242 177.584 0.165 0.000 1.164 66 A CA -0.768 51.438 52.037 0.280 0.000 0.712 66 A CB 0.851 20.023 19.000 0.287 0.000 1.303 66 A HN 1.481 nan 8.150 nan 0.000 0.418 67 L N 0.217 121.515 121.223 0.125 0.000 3.677 67 L HA -0.218 4.122 4.340 0.000 0.000 0.464 67 L C 0.697 177.556 176.870 -0.018 0.000 1.278 67 L CA 1.020 55.902 54.840 0.069 0.000 0.806 67 L CB -1.723 40.425 42.059 0.148 0.000 1.610 67 L HN 1.005 nan 8.230 nan 0.000 0.867 68 H N -1.186 117.773 119.070 -0.184 0.000 2.357 68 H HA 0.094 4.650 4.556 0.000 0.000 0.301 68 H C 0.505 175.703 175.328 -0.218 0.000 1.082 68 H CA 1.948 57.870 56.048 -0.211 0.000 1.342 68 H CB 0.074 29.616 29.762 -0.366 0.000 1.389 68 H HN 0.684 nan 8.280 nan 0.000 0.511 69 H N -0.833 118.291 119.070 0.091 0.000 2.519 69 H HA 0.378 4.934 4.556 0.000 0.000 0.316 69 H C 0.925 176.227 175.328 -0.044 0.000 1.065 69 H CA -0.169 55.891 56.048 0.020 0.000 1.264 69 H CB 1.807 31.576 29.762 0.013 0.000 1.413 69 H HN 0.293 nan 8.280 nan 0.000 0.465 70 A N 4.088 126.975 122.820 0.111 0.000 1.927 70 A HA -0.257 4.063 4.320 0.000 0.000 0.220 70 A C 2.172 179.636 177.584 -0.199 0.000 1.185 70 A CA 1.860 53.950 52.037 0.088 0.000 0.639 70 A CB -0.380 18.830 19.000 0.351 0.000 0.820 70 A HN 0.873 nan 8.150 nan 0.000 0.451 71 R N 0.097 120.453 120.500 -0.241 0.000 2.313 71 R HA 0.067 4.407 4.340 0.000 0.000 0.199 71 R C -0.319 175.642 176.300 -0.566 0.000 0.958 71 R CA 0.788 56.614 56.100 -0.457 0.000 1.047 71 R CB -0.286 29.773 30.300 -0.400 0.000 0.955 71 R HN 0.545 nan 8.270 nan 0.000 0.481 72 E N 1.731 121.734 120.200 -0.329 0.000 2.368 72 E HA 0.067 4.417 4.350 0.000 0.000 0.283 72 E C 0.030 176.645 176.600 0.026 0.000 1.476 72 E CA -0.331 56.043 56.400 -0.044 0.000 1.786 72 E CB 0.149 29.918 29.700 0.115 0.000 1.518 72 E HN 0.392 nan 8.360 nan 0.000 0.456 73 H N 0.222 119.394 119.070 0.170 0.000 2.489 73 H HA -0.148 4.408 4.556 0.000 0.000 0.295 73 H C 1.902 177.445 175.328 0.359 0.000 1.082 73 H CA 0.779 56.989 56.048 0.270 0.000 1.295 73 H CB 0.225 30.138 29.762 0.251 0.000 1.380 73 H HN 0.291 nan 8.280 nan 0.000 0.548 74 L N 1.451 122.934 121.223 0.434 0.000 2.217 74 L HA -0.100 4.240 4.340 0.000 0.000 0.211 74 L C 2.568 179.601 176.870 0.271 0.000 1.107 74 L CA 1.708 56.809 54.840 0.435 0.000 0.783 74 L CB -0.699 41.590 42.059 0.382 0.000 0.919 74 L HN 0.312 nan 8.230 nan 0.000 0.442 75 T N -4.706 109.998 114.554 0.251 0.000 2.915 75 T HA -0.123 4.227 4.350 0.000 0.000 0.269 75 T C 1.848 176.651 174.700 0.171 0.000 1.071 75 T CA 1.370 63.579 62.100 0.182 0.000 1.132 75 T CB -0.855 68.166 68.868 0.256 0.000 0.878 75 T HN 0.115 nan 8.240 nan 0.000 0.479 76 V N 1.848 121.916 119.914 0.256 0.000 2.358 76 V HA -0.088 4.032 4.120 0.000 0.000 0.246 76 V C 2.920 179.139 176.094 0.209 0.000 1.047 76 V CA 1.766 64.230 62.300 0.273 0.000 1.035 76 V CB -0.508 31.527 31.823 0.353 0.000 0.658 76 V HN 0.471 nan 8.190 nan 0.000 0.452 77 E N -0.593 119.729 120.200 0.203 0.000 2.110 77 E HA -0.255 4.095 4.350 0.000 0.000 0.193 77 E C 2.000 178.633 176.600 0.054 0.000 0.988 77 E CA 1.288 57.761 56.400 0.122 0.000 0.804 77 E CB -0.465 29.296 29.700 0.102 0.000 0.745 77 E HN 0.519 nan 8.360 nan 0.000 0.458 78 M N 1.051 120.633 119.600 -0.029 0.000 2.117 78 M HA -0.040 4.440 4.480 0.000 0.000 0.262 78 M C 2.073 178.302 176.300 -0.118 0.000 1.065 78 M CA 1.729 56.901 55.300 -0.213 0.000 1.114 78 M CB -0.447 31.774 32.600 -0.632 0.000 1.361 78 M HN 0.055 nan 8.290 nan 0.000 0.408 79 A N -0.298 122.515 122.820 -0.011 0.000 1.930 79 A HA -0.074 4.246 4.320 0.000 0.000 0.217 79 A C 2.134 179.857 177.584 0.232 0.000 1.175 79 A CA 1.606 53.703 52.037 0.100 0.000 0.627 79 A CB -1.014 18.081 19.000 0.159 0.000 0.815 79 A HN 0.579 nan 8.150 nan 0.000 0.443 80 L N -2.333 119.021 121.223 0.218 0.000 2.072 80 L HA -0.133 4.207 4.340 0.000 0.000 0.205 80 L C 2.541 179.461 176.870 0.083 0.000 1.079 80 L CA 1.505 56.428 54.840 0.138 0.000 0.752 80 L CB -0.703 41.312 42.059 -0.072 0.000 0.906 80 L HN 0.564 nan 8.230 nan 0.000 0.436 81 Y N 1.123 121.396 120.300 -0.045 0.000 2.165 81 Y HA -0.308 4.242 4.550 0.000 0.000 0.286 81 Y C 2.582 178.420 175.900 -0.103 0.000 1.155 81 Y CA 2.188 60.238 58.100 -0.083 0.000 1.164 81 Y CB -0.467 37.925 38.460 -0.113 0.000 0.978 81 Y HN 0.056 nan 8.280 nan 0.000 0.513 82 T N 1.018 115.566 114.554 -0.011 0.000 2.833 82 T HA -0.172 4.178 4.350 0.000 0.000 0.269 82 T C 1.734 176.396 174.700 -0.063 0.000 1.054 82 T CA 1.340 63.358 62.100 -0.137 0.000 1.135 82 T CB -0.501 68.285 68.868 -0.137 0.000 0.869 82 T HN 0.319 nan 8.240 nan 0.000 0.466 83 L N 1.386 122.634 121.223 0.041 0.000 2.056 83 L HA -0.001 4.339 4.340 0.000 0.000 0.207 83 L C 1.682 178.520 176.870 -0.053 0.000 1.078 83 L CA 1.839 56.735 54.840 0.094 0.000 0.749 83 L CB -0.544 41.639 42.059 0.206 0.000 0.901 83 L HN 0.013 nan 8.230 nan 0.000 0.433 84 D N -0.899 119.409 120.400 -0.153 0.000 2.194 84 D HA -0.111 4.529 4.640 0.000 0.000 0.204 84 D C 2.132 178.246 176.300 -0.310 0.000 0.964 84 D CA 1.136 55.009 54.000 -0.212 0.000 0.846 84 D CB -0.072 40.609 40.800 -0.199 0.000 0.962 84 D HN 0.326 nan 8.370 nan 0.000 0.490 85 L N -0.170 120.758 121.223 -0.492 0.000 1.989 85 L HA -0.154 4.186 4.340 0.000 0.000 0.211 85 L C 1.869 178.503 176.870 -0.394 0.000 1.071 85 L CA 1.695 56.183 54.840 -0.587 0.000 0.749 85 L CB -0.645 40.907 42.059 -0.846 0.000 0.890 85 L HN -0.125 nan 8.230 nan 0.000 0.431 86 F N -0.363 119.460 119.950 -0.212 0.000 2.407 86 F HA -0.060 4.467 4.527 0.000 0.000 0.299 86 F C 2.433 178.121 175.800 -0.188 0.000 1.097 86 F CA 1.345 59.255 58.000 -0.150 0.000 1.422 86 F CB -0.950 37.972 39.000 -0.131 0.000 1.067 86 F HN 0.362 nan 8.300 nan 0.000 0.539 87 T N -3.745 110.728 114.554 -0.135 0.000 3.021 87 T HA -0.027 4.323 4.350 0.000 0.000 0.245 87 T C 1.645 176.105 174.700 -0.400 0.000 1.028 87 T CA 0.276 62.110 62.100 -0.444 0.000 1.139 87 T CB -0.393 67.963 68.868 -0.855 0.000 0.884 87 T HN 0.197 nan 8.240 nan 0.000 0.457 88 Q N 0.971 120.633 119.800 -0.230 0.000 2.488 88 Q HA 0.191 4.531 4.340 0.000 0.000 0.211 88 Q C 1.455 177.456 176.000 0.002 0.000 0.967 88 Q CA 0.497 56.270 55.803 -0.050 0.000 0.926 88 Q CB 0.001 28.717 28.738 -0.037 0.000 0.992 88 Q HN 0.505 nan 8.270 nan 0.000 0.506 89 N N -0.798 117.896 118.700 -0.010 0.000 2.227 89 N HA -0.026 4.714 4.740 0.000 0.000 0.196 89 N C -0.523 175.039 175.510 0.086 0.000 1.142 89 N CA -0.040 53.021 53.050 0.018 0.000 0.887 89 N CB 0.517 38.988 38.487 -0.026 0.000 1.022 89 N HN 0.170 nan 8.380 nan 0.000 0.500 90 Y N 3.163 123.457 120.300 -0.010 0.000 2.717 90 Y HA -0.078 4.472 4.550 0.000 0.000 0.330 90 Y C 0.936 176.860 175.900 0.040 0.000 1.217 90 Y CA 0.414 58.528 58.100 0.023 0.000 1.506 90 Y CB 0.044 38.514 38.460 0.017 0.000 1.268 90 Y HN 0.104 nan 8.280 nan 0.000 0.561 91 N N 2.390 120.824 118.700 -0.442 0.000 2.965 91 N HA -0.265 4.475 4.740 0.000 0.000 0.232 91 N C 0.376 175.807 175.510 -0.131 0.000 0.913 91 N CA 1.627 54.473 53.050 -0.340 0.000 0.981 91 N CB -1.108 37.187 38.487 -0.320 0.000 1.077 91 N HN 0.705 nan 8.380 nan 0.000 0.589 92 L N -0.730 120.454 121.223 -0.066 0.000 2.453 92 L HA 0.201 4.541 4.340 0.000 0.000 0.190 92 L C 0.779 177.632 176.870 -0.029 0.000 1.093 92 L CA 0.239 55.061 54.840 -0.031 0.000 0.834 92 L CB -0.131 41.925 42.059 -0.004 0.000 1.090 92 L HN 0.055 nan 8.230 nan 0.000 0.489 93 D N 0.508 120.897 120.400 -0.018 0.000 2.225 93 D HA 0.059 4.699 4.640 0.000 0.000 0.248 93 D C 0.910 177.205 176.300 -0.008 0.000 1.096 93 D CA 0.189 54.183 54.000 -0.009 0.000 0.863 93 D CB 2.184 42.982 40.800 -0.004 0.000 1.156 93 D HN 0.067 nan 8.370 nan 0.000 0.450 94 S N 4.193 119.889 115.700 -0.008 0.000 2.414 94 S HA -0.145 4.325 4.470 0.000 0.000 0.227 94 S C 1.848 176.461 174.600 0.021 0.000 1.022 94 S CA 0.353 58.550 58.200 -0.005 0.000 0.958 94 S CB 0.032 63.227 63.200 -0.009 0.000 0.797 94 S HN 0.615 nan 8.310 nan 0.000 0.493 95 R N 1.155 121.672 120.500 0.029 0.000 2.070 95 R HA 0.051 4.391 4.340 0.000 0.000 0.233 95 R C 2.244 178.595 176.300 0.085 0.000 1.137 95 R CA 1.709 57.838 56.100 0.048 0.000 0.945 95 R CB -0.541 29.784 30.300 0.041 0.000 0.845 95 R HN 0.486 nan 8.270 nan 0.000 0.430 96 I N 0.756 121.380 120.570 0.089 0.000 2.286 96 I HA -0.234 3.936 4.170 0.000 0.000 0.248 96 I C 2.095 178.347 176.117 0.225 0.000 1.115 96 I CA 1.585 62.983 61.300 0.163 0.000 1.392 96 I CB -0.210 37.850 38.000 0.101 0.000 1.065 96 I HN 0.285 nan 8.210 nan 0.000 0.418 97 T N 0.120 114.766 114.554 0.153 0.000 2.788 97 T HA -0.207 4.143 4.350 0.000 0.000 0.268 97 T C 1.657 176.468 174.700 0.184 0.000 1.044 97 T CA 1.896 64.099 62.100 0.172 0.000 1.139 97 T CB -0.468 68.351 68.868 -0.081 0.000 0.867 97 T HN 0.394 nan 8.240 nan 0.000 0.454 98 N N 0.749 119.515 118.700 0.110 0.000 2.120 98 N HA -0.021 4.719 4.740 0.000 0.000 0.188 98 N C 1.742 177.310 175.510 0.097 0.000 1.024 98 N CA 0.966 54.069 53.050 0.088 0.000 0.852 98 N CB -0.397 38.124 38.487 0.057 0.000 1.003 98 N HN 0.313 nan 8.380 nan 0.000 0.424 99 L N -0.230 121.067 121.223 0.122 0.000 1.970 99 L HA -0.176 4.164 4.340 0.000 0.000 0.212 99 L C 2.297 179.191 176.870 0.040 0.000 1.071 99 L CA 1.083 55.986 54.840 0.104 0.000 0.751 99 L CB -0.754 41.431 42.059 0.209 0.000 0.889 99 L HN 0.095 nan 8.230 nan 0.000 0.432 100 V N 0.116 120.070 119.914 0.066 0.000 2.380 100 V HA -0.325 3.795 4.120 0.000 0.000 0.251 100 V C 1.820 177.897 176.094 -0.027 0.000 1.063 100 V CA 2.324 64.594 62.300 -0.051 0.000 1.055 100 V CB -0.916 30.884 31.823 -0.038 0.000 0.657 100 V HN 0.530 nan 8.190 nan 0.000 0.455 101 N N 0.071 118.827 118.700 0.094 0.000 2.494 101 N HA -0.020 4.720 4.740 0.000 0.000 0.182 101 N C 0.935 176.462 175.510 0.028 0.000 1.076 101 N CA 0.457 53.557 53.050 0.083 0.000 0.908 101 N CB 0.049 38.622 38.487 0.143 0.000 0.967 101 N HN 0.469 nan 8.380 nan 0.000 0.449 102 N N 0.138 118.845 118.700 0.012 0.000 2.241 102 N HA 0.156 4.896 4.740 0.000 0.000 0.238 102 N C -0.806 174.689 175.510 -0.025 0.000 1.244 102 N CA 0.127 53.175 53.050 -0.002 0.000 0.880 102 N CB 0.850 39.344 38.487 0.011 0.000 1.179 102 N HN 0.036 nan 8.380 nan 0.000 0.513 103 R N 0.397 120.863 120.500 -0.057 0.000 2.707 103 R HA 0.330 4.670 4.340 0.000 0.000 0.272 103 R C -0.719 175.496 176.300 -0.142 0.000 1.011 103 R CA -0.409 55.641 56.100 -0.083 0.000 0.893 103 R CB 1.457 31.701 30.300 -0.093 0.000 1.233 103 R HN 0.069 nan 8.270 nan 0.000 0.464 104 E N 2.482 122.588 120.200 -0.157 0.000 2.101 104 E HA 0.379 4.730 4.350 0.000 0.000 0.260 104 E C -0.196 176.171 176.600 -0.387 0.000 0.897 104 E CA -0.293 55.945 56.400 -0.271 0.000 0.744 104 E CB 1.294 30.868 29.700 -0.211 0.000 1.140 104 E HN 0.329 nan 8.360 nan 0.000 0.419 105 I N 3.014 123.332 120.570 -0.420 0.000 2.385 105 I HA 0.267 4.437 4.170 0.000 0.000 0.294 105 I C -0.640 175.272 176.117 -0.342 0.000 0.988 105 I CA -0.649 60.460 61.300 -0.318 0.000 1.265 105 I CB 0.506 38.277 38.000 -0.381 0.000 1.388 105 I HN 0.373 nan 8.210 nan 0.000 0.480 106 Y N 5.845 126.219 120.300 0.125 0.000 2.425 106 Y HA 0.625 5.176 4.550 0.000 0.000 0.344 106 Y C -0.237 175.736 175.900 0.123 0.000 0.969 106 Y CA -0.756 57.447 58.100 0.173 0.000 1.052 106 Y CB 1.795 40.440 38.460 0.309 0.000 1.215 106 Y HN 0.297 nan 8.280 nan 0.000 0.451 107 I N 3.418 124.060 120.570 0.120 0.000 2.447 107 I HA 0.378 4.548 4.170 0.000 0.000 0.287 107 I C -1.068 174.781 176.117 -0.447 0.000 1.023 107 I CA -0.969 60.227 61.300 -0.173 0.000 1.083 107 I CB 1.765 39.471 38.000 -0.491 0.000 1.245 107 I HN 0.258 nan 8.210 nan 0.000 0.434 108 V N 6.799 126.540 119.914 -0.287 0.000 2.288 108 V HA 0.167 4.287 4.120 0.000 0.000 0.266 108 V C 0.635 176.615 176.094 -0.190 0.000 1.048 108 V CA -0.158 62.009 62.300 -0.223 0.000 0.842 108 V CB 0.440 32.208 31.823 -0.092 0.000 1.064 108 V HN 0.614 nan 8.190 nan 0.000 0.472 109 F N 2.006 122.011 119.950 0.093 0.000 2.216 109 F HA -0.022 4.505 4.527 0.000 0.000 0.300 109 F C 1.366 177.252 175.800 0.143 0.000 1.085 109 F CA 1.006 59.078 58.000 0.120 0.000 1.326 109 F CB 0.095 39.149 39.000 0.090 0.000 1.027 109 F HN 0.593 nan 8.300 nan 0.000 0.497 110 N N -0.489 118.382 118.700 0.284 0.000 2.752 110 N HA 0.066 4.806 4.740 0.000 0.000 0.268 110 N C -0.410 175.188 175.510 0.145 0.000 1.190 110 N CA -0.236 52.956 53.050 0.238 0.000 0.897 110 N CB 0.468 39.160 38.487 0.342 0.000 1.515 110 N HN -0.023 nan 8.380 nan 0.000 0.567 111 I N 2.589 123.178 120.570 0.031 0.000 3.793 111 I HA 0.332 4.502 4.170 0.000 0.000 0.315 111 I C 0.081 176.173 176.117 -0.042 0.000 1.275 111 I CA 0.363 61.624 61.300 -0.065 0.000 1.214 111 I CB -0.371 37.471 38.000 -0.263 0.000 1.018 111 I HN 0.553 nan 8.210 nan 0.000 0.439 112 N N 0.194 118.913 118.700 0.032 0.000 2.703 112 N HA 0.278 5.018 4.740 0.000 0.000 0.283 112 N C -2.136 173.454 175.510 0.134 0.000 1.851 112 N CA -1.637 51.458 53.050 0.074 0.000 0.826 112 N CB 0.816 39.350 38.487 0.079 0.000 1.239 112 N HN -0.047 nan 8.380 nan 0.000 0.495 113 P HA -0.025 nan 4.420 nan 0.000 0.217 113 P C 0.467 177.796 177.300 0.047 0.000 1.151 113 P CA 1.041 64.206 63.100 0.109 0.000 0.828 113 P CB 0.600 32.296 31.700 -0.006 0.000 0.788 114 D N 0.092 120.512 120.400 0.032 0.000 2.097 114 D HA -0.105 4.535 4.640 0.000 0.000 0.195 114 D C 2.341 178.718 176.300 0.129 0.000 0.989 114 D CA 1.806 55.834 54.000 0.046 0.000 0.827 114 D CB -1.173 39.664 40.800 0.063 0.000 0.966 114 D HN 0.204 nan 8.370 nan 0.000 0.456 115 G N 0.354 109.276 108.800 0.204 0.000 2.394 115 G HA2 -0.122 3.838 3.960 0.000 0.000 0.215 115 G HA3 -0.122 3.838 3.960 0.000 0.000 0.215 115 G C 1.723 176.850 174.900 0.379 0.000 1.165 115 G CA 0.935 46.252 45.100 0.362 0.000 0.784 115 G HN 0.397 nan 8.290 nan 0.000 0.535 116 G N 0.471 109.456 108.800 0.309 0.000 2.422 116 G HA2 -0.122 3.838 3.960 0.000 0.000 0.218 116 G HA3 -0.122 3.838 3.960 0.000 0.000 0.218 116 G C 1.680 176.787 174.900 0.346 0.000 1.146 116 G CA 1.052 46.380 45.100 0.379 0.000 0.769 116 G HN 0.355 nan 8.290 nan 0.000 0.547 117 E N -0.292 120.040 120.200 0.219 0.000 2.112 117 E HA -0.055 4.295 4.350 0.000 0.000 0.190 117 E C 2.016 178.659 176.600 0.072 0.000 0.979 117 E CA 0.408 56.876 56.400 0.114 0.000 0.814 117 E CB -0.422 29.322 29.700 0.074 0.000 0.762 117 E HN 0.567 nan 8.360 nan 0.000 0.460 118 Y N 2.251 122.538 120.300 -0.021 0.000 2.207 118 Y HA -0.247 4.303 4.550 0.000 0.000 0.287 118 Y C 1.933 177.791 175.900 -0.070 0.000 1.156 118 Y CA 2.098 60.130 58.100 -0.115 0.000 1.182 118 Y CB -0.205 38.088 38.460 -0.279 0.000 0.979 118 Y HN 0.007 nan 8.280 nan 0.000 0.521 119 D N 0.227 120.667 120.400 0.067 0.000 2.218 119 D HA -0.187 4.453 4.640 0.000 0.000 0.204 119 D C 1.597 177.901 176.300 0.008 0.000 0.976 119 D CA 1.876 55.955 54.000 0.132 0.000 0.853 119 D CB -0.360 40.716 40.800 0.460 0.000 0.939 119 D HN 0.624 nan 8.370 nan 0.000 0.481 120 I N -2.250 118.249 120.570 -0.117 0.000 4.082 120 I HA 0.229 4.399 4.170 0.000 0.000 0.337 120 I C 1.730 177.681 176.117 -0.278 0.000 1.352 120 I CA 0.104 61.239 61.300 -0.275 0.000 1.097 120 I CB 0.055 37.683 38.000 -0.620 0.000 1.048 120 I HN -0.114 nan 8.210 nan 0.000 0.393 121 S N 1.278 116.821 115.700 -0.261 0.000 2.407 121 S HA -0.205 4.265 4.470 0.000 0.000 0.235 121 S C 1.788 176.264 174.600 -0.207 0.000 1.036 121 S CA 1.973 60.036 58.200 -0.228 0.000 1.013 121 S CB -0.823 62.211 63.200 -0.276 0.000 0.820 121 S HN 0.599 nan 8.310 nan 0.000 0.476 122 S N 0.217 115.779 115.700 -0.231 0.000 2.486 122 S HA 0.485 4.955 4.470 0.000 0.000 0.220 122 S C 1.641 176.135 174.600 -0.177 0.000 1.011 122 S CA 0.376 58.467 58.200 -0.182 0.000 0.921 122 S CB 0.103 63.199 63.200 -0.175 0.000 0.785 122 S HN 1.174 nan 8.310 nan 0.000 0.517 123 G N 1.104 109.765 108.800 -0.232 0.000 2.195 123 G HA2 -0.200 3.760 3.960 0.000 0.000 0.224 123 G HA3 -0.200 3.760 3.960 0.000 0.000 0.224 123 G C 0.128 174.828 174.900 -0.334 0.000 0.990 123 G CA 0.159 45.107 45.100 -0.254 0.000 0.639 123 G HN 0.583 nan 8.290 nan 0.000 0.514 124 S N -0.088 115.432 115.700 -0.300 0.000 2.473 124 S HA 0.703 5.173 4.470 0.000 0.000 0.307 124 S C -0.200 174.233 174.600 -0.279 0.000 1.094 124 S CA -0.662 57.364 58.200 -0.289 0.000 1.070 124 S CB 0.576 63.685 63.200 -0.151 0.000 1.019 124 S HN 0.323 nan 8.310 nan 0.000 0.480 125 Y N 3.324 123.510 120.300 -0.190 0.000 2.425 125 Y HA 0.250 4.800 4.550 0.000 0.000 0.331 125 Y C 1.555 177.407 175.900 -0.079 0.000 1.157 125 Y CA -0.118 57.842 58.100 -0.234 0.000 1.372 125 Y CB 0.630 38.666 38.460 -0.706 0.000 1.253 125 Y HN 0.660 nan 8.280 nan 0.000 0.536 126 K N 0.368 120.899 120.400 0.218 0.000 2.353 126 K HA 0.073 4.393 4.320 0.000 0.000 0.195 126 K C 0.419 177.226 176.600 0.345 0.000 1.031 126 K CA 0.456 56.871 56.287 0.214 0.000 1.079 126 K CB 0.383 32.953 32.500 0.118 0.000 0.857 126 K HN 0.690 nan 8.250 nan 0.000 0.535 127 S N 0.661 116.627 115.700 0.443 0.000 3.698 127 S HA -0.150 4.320 4.470 0.000 0.000 0.338 127 S C -0.525 174.234 174.600 0.266 0.000 1.089 127 S CA 0.153 58.575 58.200 0.371 0.000 0.991 127 S CB -1.133 62.263 63.200 0.327 0.000 0.909 127 S HN 0.544 nan 8.310 nan 0.000 0.485 128 W N 1.263 122.658 121.300 0.158 0.000 2.238 128 W HA 0.316 4.976 4.660 0.000 0.000 0.321 128 W C 0.933 177.472 176.519 0.034 0.000 1.293 128 W CA -0.320 57.115 57.345 0.150 0.000 1.204 128 W CB 0.522 30.175 29.460 0.322 0.000 1.167 128 W HN 0.453 nan 8.180 nan 0.000 0.553 129 R N 3.120 123.233 120.500 -0.644 0.000 2.167 129 R HA 0.076 4.416 4.340 0.000 0.000 0.195 129 R C 0.738 176.800 176.300 -0.397 0.000 1.027 129 R CA 0.233 56.059 56.100 -0.457 0.000 1.114 129 R CB 0.206 30.227 30.300 -0.465 0.000 1.075 129 R HN 0.335 nan 8.270 nan 0.000 0.538 130 K N 1.156 121.106 120.400 -0.750 0.000 2.332 130 K HA 0.051 4.371 4.320 0.000 0.000 0.246 130 K C 0.300 176.978 176.600 0.130 0.000 1.066 130 K CA 0.014 56.146 56.287 -0.259 0.000 0.898 130 K CB 0.207 32.542 32.500 -0.274 0.000 1.192 130 K HN 0.329 nan 8.250 nan 0.000 0.509 131 N N -0.568 118.253 118.700 0.201 0.000 2.386 131 N HA 0.103 4.843 4.740 0.000 0.000 0.291 131 N C 0.099 175.804 175.510 0.325 0.000 1.309 131 N CA -0.760 52.438 53.050 0.247 0.000 0.948 131 N CB 0.479 39.043 38.487 0.129 0.000 1.083 131 N HN 0.179 nan 8.380 nan 0.000 0.527 132 R N -0.564 120.016 120.500 0.133 0.000 2.629 132 R HA 0.141 4.481 4.340 0.000 0.000 0.408 132 R C -0.481 175.711 176.300 -0.180 0.000 1.057 132 R CA -0.172 55.923 56.100 -0.008 0.000 1.119 132 R CB -0.263 29.979 30.300 -0.098 0.000 1.403 132 R HN 0.693 nan 8.270 nan 0.000 0.576 133 Q N 2.494 122.113 119.800 -0.302 0.000 2.296 133 Q HA 0.224 4.564 4.340 0.000 0.000 0.262 133 Q C -2.305 173.448 176.000 -0.411 0.000 0.981 133 Q CA -1.673 53.640 55.803 -0.816 0.000 0.905 133 Q CB 1.114 29.500 28.738 -0.586 0.000 1.186 133 Q HN -0.092 nan 8.270 nan 0.000 0.399 134 P HA 0.057 nan 4.420 nan 0.000 0.272 134 P C -1.219 176.038 177.300 -0.072 0.000 1.223 134 P CA -0.135 62.871 63.100 -0.157 0.000 0.784 134 P CB 0.588 32.229 31.700 -0.098 0.000 0.923 135 N N 0.368 119.064 118.700 -0.007 0.000 2.424 135 N HA 0.128 4.869 4.740 0.000 0.000 0.271 135 N C -0.332 175.191 175.510 0.021 0.000 0.985 135 N CA -0.266 52.801 53.050 0.028 0.000 0.921 135 N CB 0.956 39.456 38.487 0.020 0.000 1.149 135 N HN 0.226 nan 8.380 nan 0.000 0.492 136 S N 0.802 116.522 115.700 0.033 0.000 2.575 136 S HA 0.216 4.686 4.470 0.000 0.000 0.295 136 S C 1.410 176.024 174.600 0.024 0.000 1.267 136 S CA 1.020 59.238 58.200 0.029 0.000 1.074 136 S CB -0.289 62.933 63.200 0.037 0.000 0.829 136 S HN 0.828 nan 8.310 nan 0.000 0.497 137 G N 3.046 111.857 108.800 0.018 0.000 2.189 137 G HA2 -0.254 3.706 3.960 0.000 0.000 0.267 137 G HA3 -0.254 3.706 3.960 0.000 0.000 0.267 137 G C 0.168 175.080 174.900 0.019 0.000 0.975 137 G CA 0.564 45.674 45.100 0.016 0.000 0.644 137 G HN 1.141 nan 8.290 nan 0.000 0.537 138 S N -0.984 114.729 115.700 0.022 0.000 2.600 138 S HA 0.722 5.192 4.470 0.000 0.000 0.300 138 S C 1.264 175.881 174.600 0.028 0.000 1.087 138 S CA 0.750 58.979 58.200 0.049 0.000 0.965 138 S CB 1.777 65.011 63.200 0.057 0.000 1.089 138 S HN 1.295 nan 8.310 nan 0.000 0.496 139 S N 1.921 117.626 115.700 0.008 0.000 2.556 139 S HA 0.275 4.745 4.470 0.000 0.000 0.216 139 S C -0.350 174.127 174.600 -0.205 0.000 0.970 139 S CA -0.231 57.892 58.200 -0.129 0.000 0.912 139 S CB -0.411 62.659 63.200 -0.216 0.000 0.790 139 S HN 0.653 nan 8.310 nan 0.000 0.504 140 Y N 1.713 122.000 120.300 -0.021 0.000 2.350 140 Y HA 0.542 5.092 4.550 0.000 0.000 0.340 140 Y C 0.282 176.189 175.900 0.011 0.000 1.006 140 Y CA -0.797 57.305 58.100 0.003 0.000 1.166 140 Y CB 0.955 39.392 38.460 -0.038 0.000 1.168 140 Y HN -0.060 nan 8.280 nan 0.000 0.502 141 V N 3.195 123.227 119.914 0.198 0.000 2.644 141 V HA 0.801 4.921 4.120 0.000 0.000 0.295 141 V C 0.446 176.703 176.094 0.272 0.000 1.053 141 V CA -0.172 62.221 62.300 0.154 0.000 0.987 141 V CB 1.030 32.880 31.823 0.045 0.000 1.006 141 V HN 1.033 nan 8.190 nan 0.000 0.472 142 G N 3.293 112.202 108.800 0.182 0.000 2.690 142 G HA2 -0.025 3.935 3.960 0.000 0.000 0.686 142 G HA3 -0.025 3.935 3.960 0.000 0.000 0.686 142 G C -0.545 174.487 174.900 0.221 0.000 1.277 142 G CA -0.380 44.842 45.100 0.204 0.000 0.799 142 G HN 0.839 nan 8.290 nan 0.000 0.613 143 T N 0.715 115.362 114.554 0.156 0.000 2.887 143 T HA 0.536 4.887 4.350 0.000 0.000 0.288 143 T C -0.634 174.112 174.700 0.077 0.000 1.021 143 T CA -0.234 61.940 62.100 0.123 0.000 1.000 143 T CB 1.839 70.723 68.868 0.027 0.000 1.034 143 T HN 0.802 nan 8.240 nan 0.000 0.467 144 D N 2.606 123.043 120.400 0.062 0.000 2.393 144 D HA 0.161 4.801 4.640 0.000 0.000 0.232 144 D C 1.331 177.729 176.300 0.163 0.000 1.192 144 D CA -0.347 53.726 54.000 0.123 0.000 0.882 144 D CB 0.292 41.154 40.800 0.103 0.000 1.038 144 D HN 0.406 nan 8.370 nan 0.000 0.499 145 L N 3.245 124.583 121.223 0.192 0.000 2.089 145 L HA -0.219 4.122 4.340 0.000 0.000 0.213 145 L C 1.572 178.644 176.870 0.336 0.000 1.079 145 L CA 0.913 55.877 54.840 0.206 0.000 0.758 145 L CB -0.334 41.843 42.059 0.196 0.000 0.891 145 L HN 0.390 nan 8.230 nan 0.000 0.433 146 N N -0.160 118.740 118.700 0.333 0.000 2.471 146 N HA -0.055 4.685 4.740 0.000 0.000 0.205 146 N C 0.880 176.537 175.510 0.244 0.000 1.251 146 N CA 0.363 53.581 53.050 0.280 0.000 0.843 146 N CB 0.137 38.739 38.487 0.192 0.000 1.044 146 N HN 0.120 nan 8.380 nan 0.000 0.461 147 R N -1.294 119.337 120.500 0.219 0.000 2.539 147 R HA 0.212 4.553 4.340 0.000 0.000 0.342 147 R C 0.560 176.952 176.300 0.153 0.000 0.941 147 R CA -0.135 56.040 56.100 0.125 0.000 1.146 147 R CB -0.561 29.757 30.300 0.030 0.000 1.541 147 R HN 0.239 nan 8.270 nan 0.000 0.525 148 N N 0.009 118.810 118.700 0.168 0.000 2.336 148 N HA 0.023 4.763 4.740 0.000 0.000 0.189 148 N C -0.449 174.896 175.510 -0.275 0.000 1.113 148 N CA 0.071 53.149 53.050 0.048 0.000 0.858 148 N CB 0.419 38.859 38.487 -0.077 0.000 0.970 148 N HN -0.024 nan 8.380 nan 0.000 0.471 149 Y N -0.494 119.633 120.300 -0.289 0.000 2.281 149 Y HA 0.255 4.805 4.550 0.000 0.000 0.337 149 Y C 1.841 177.377 175.900 -0.607 0.000 1.304 149 Y CA 0.084 57.719 58.100 -0.775 0.000 1.465 149 Y CB 0.564 38.847 38.460 -0.296 0.000 1.350 149 Y HN -0.115 nan 8.280 nan 0.000 0.575 150 G N -0.502 107.938 108.800 -0.600 0.000 2.777 150 G HA2 -0.175 3.785 3.960 0.000 0.000 0.211 150 G HA3 -0.175 3.785 3.960 0.000 0.000 0.211 150 G C -0.177 174.932 174.900 0.349 0.000 1.149 150 G CA 0.003 45.070 45.100 -0.055 0.000 0.785 150 G HN 0.529 nan 8.290 nan 0.000 0.536 151 Y N 2.335 122.894 120.300 0.432 0.000 2.587 151 Y HA 0.203 4.753 4.550 0.000 0.000 0.344 151 Y C 0.901 176.857 175.900 0.093 0.000 1.061 151 Y CA -0.441 57.815 58.100 0.260 0.000 1.370 151 Y CB 0.029 38.651 38.460 0.271 0.000 1.163 151 Y HN 0.200 nan 8.280 nan 0.000 0.527 152 K N 3.372 123.592 120.400 -0.299 0.000 3.096 152 K HA -0.310 4.010 4.320 0.000 0.000 0.266 152 K C -0.499 176.069 176.600 -0.054 0.000 1.043 152 K CA 0.820 56.921 56.287 -0.311 0.000 0.758 152 K CB -1.734 30.402 32.500 -0.607 0.000 1.260 152 K HN 0.775 nan 8.250 nan 0.000 0.481 153 W N 1.484 122.708 121.300 -0.127 0.000 2.257 153 W HA 0.162 4.822 4.660 0.000 0.000 0.337 153 W C 1.375 177.835 176.519 -0.099 0.000 1.321 153 W CA 2.136 59.419 57.345 -0.103 0.000 1.267 153 W CB 0.159 29.538 29.460 -0.133 0.000 1.187 153 W HN 0.493 nan 8.180 nan 0.000 0.565 154 G N 3.687 111.986 108.800 -0.835 0.000 2.244 154 G HA2 -0.469 3.492 3.960 0.000 0.000 0.274 154 G HA3 -0.469 3.492 3.960 0.000 0.000 0.274 154 G C 1.106 175.801 174.900 -0.341 0.000 1.002 154 G CA 0.864 45.511 45.100 -0.755 0.000 0.740 154 G HN 1.381 nan 8.290 nan 0.000 0.516 155 C N -2.027 117.146 119.300 -0.211 0.000 2.466 155 C HA 0.246 4.707 4.460 0.000 0.000 0.278 155 C C 2.240 177.176 174.990 -0.090 0.000 1.288 155 C CA 1.333 60.271 59.018 -0.134 0.000 1.722 155 C CB -0.811 26.841 27.740 -0.146 0.000 2.017 155 C HN 0.814 nan 8.230 nan 0.000 0.488 156 C N 1.336 120.594 119.300 -0.069 0.000 2.849 156 C HA 0.688 5.148 4.460 0.000 0.000 0.271 156 C C 1.800 176.766 174.990 -0.039 0.000 1.519 156 C CA 0.123 59.124 59.018 -0.027 0.000 1.783 156 C CB -1.275 26.488 27.740 0.038 0.000 2.869 156 C HN 1.102 nan 8.230 nan 0.000 0.527 157 G N 1.221 109.979 108.800 -0.070 0.000 2.148 157 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 157 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 157 G C 0.825 175.687 174.900 -0.062 0.000 0.981 157 G CA 0.342 45.404 45.100 -0.064 0.000 0.670 157 G HN 0.744 nan 8.290 nan 0.000 0.528 158 G N -0.355 108.405 108.800 -0.066 0.000 3.181 158 G HA2 0.550 4.510 3.960 0.000 0.000 0.219 158 G HA3 0.550 4.510 3.960 0.000 0.000 0.219 158 G C 0.602 175.465 174.900 -0.062 0.000 1.182 158 G CA 1.437 46.514 45.100 -0.039 0.000 0.791 158 G HN 1.898 nan 8.290 nan 0.000 0.537 159 S N -1.911 113.724 115.700 -0.109 0.000 2.661 159 S HA 0.691 5.161 4.470 0.000 0.000 0.268 159 S C -1.066 173.459 174.600 -0.125 0.000 1.162 159 S CA -0.272 57.854 58.200 -0.125 0.000 0.817 159 S CB 1.609 64.695 63.200 -0.190 0.000 1.141 159 S HN 0.418 nan 8.310 nan 0.000 0.477 160 S N -1.228 114.420 115.700 -0.088 0.000 2.566 160 S HA 0.702 5.172 4.470 0.000 0.000 0.298 160 S C 0.733 175.371 174.600 0.064 0.000 1.083 160 S CA -0.113 58.071 58.200 -0.028 0.000 0.978 160 S CB 1.144 64.344 63.200 0.001 0.000 1.073 160 S HN 1.540 nan 8.310 nan 0.000 0.491 161 G N 1.404 110.249 108.800 0.074 0.000 3.088 161 G HA2 0.245 4.205 3.960 0.000 0.000 0.217 161 G HA3 0.245 4.205 3.960 0.000 0.000 0.217 161 G C -0.163 174.879 174.900 0.237 0.000 1.159 161 G CA -0.226 44.984 45.100 0.184 0.000 0.760 161 G HN 0.608 nan 8.290 nan 0.000 0.550 162 S N 1.072 116.812 115.700 0.066 0.000 2.462 162 S HA 0.368 4.838 4.470 0.000 0.000 0.294 162 S C -1.800 172.433 174.600 -0.612 0.000 1.144 162 S CA -0.953 57.120 58.200 -0.211 0.000 1.088 162 S CB 2.368 65.459 63.200 -0.182 0.000 1.009 162 S HN -0.079 nan 8.310 nan 0.000 0.484 163 P HA -0.065 nan 4.420 nan 0.000 0.222 163 P C 1.153 178.134 177.300 -0.531 0.000 1.147 163 P CA 0.702 63.117 63.100 -1.142 0.000 0.790 163 P CB -0.025 31.285 31.700 -0.650 0.000 0.780 164 S N -2.556 112.821 115.700 -0.538 0.000 2.496 164 S HA 0.034 4.505 4.470 0.000 0.000 0.224 164 S C 1.207 175.585 174.600 -0.370 0.000 0.996 164 S CA -0.092 57.682 58.200 -0.709 0.000 0.927 164 S CB -0.835 61.704 63.200 -1.101 0.000 0.774 164 S HN 0.037 nan 8.310 nan 0.000 0.524 165 S N 1.198 116.740 115.700 -0.263 0.000 2.564 165 S HA 0.135 4.605 4.470 0.000 0.000 0.278 165 S C 1.086 175.630 174.600 -0.093 0.000 1.333 165 S CA -0.492 57.622 58.200 -0.143 0.000 1.048 165 S CB 0.504 63.663 63.200 -0.068 0.000 0.900 165 S HN 0.300 nan 8.310 nan 0.000 0.505 166 E N 1.942 122.071 120.200 -0.118 0.000 2.347 166 E HA -0.045 4.305 4.350 0.000 0.000 0.196 166 E C 1.157 177.686 176.600 -0.118 0.000 1.008 166 E CA 0.973 57.279 56.400 -0.157 0.000 0.852 166 E CB -0.034 29.564 29.700 -0.170 0.000 0.783 166 E HN 0.818 nan 8.360 nan 0.000 0.505 167 T N -2.158 112.358 114.554 -0.062 0.000 3.331 167 T HA 0.071 4.421 4.350 0.000 0.000 0.282 167 T C 0.079 174.793 174.700 0.023 0.000 1.010 167 T CA -0.681 61.398 62.100 -0.034 0.000 0.928 167 T CB -0.666 68.162 68.868 -0.067 0.000 1.154 167 T HN -0.074 nan 8.240 nan 0.000 0.516 168 Y N 4.033 124.285 120.300 -0.081 0.000 2.632 168 Y HA 0.187 4.737 4.550 0.000 0.000 0.329 168 Y C 1.419 177.315 175.900 -0.008 0.000 1.174 168 Y CA -1.232 56.834 58.100 -0.056 0.000 1.469 168 Y CB 0.675 39.105 38.460 -0.051 0.000 1.242 168 Y HN 0.360 nan 8.280 nan 0.000 0.540 169 R N 3.803 124.014 120.500 -0.482 0.000 2.310 169 R HA 0.429 4.769 4.340 0.000 0.000 0.202 169 R C 0.671 176.811 176.300 -0.267 0.000 0.933 169 R CA 0.412 56.316 56.100 -0.327 0.000 1.054 169 R CB -0.301 29.757 30.300 -0.404 0.000 0.985 169 R HN 0.922 nan 8.270 nan 0.000 0.489 170 G N 1.727 109.950 108.800 -0.962 0.000 2.712 170 G HA2 -0.294 3.666 3.960 0.000 0.000 0.683 170 G HA3 -0.294 3.666 3.960 0.000 0.000 0.683 170 G C 0.095 174.947 174.900 -0.079 0.000 1.320 170 G CA -0.249 44.580 45.100 -0.452 0.000 0.847 170 G HN 0.357 nan 8.290 nan 0.000 0.553 171 R N -0.452 120.072 120.500 0.040 0.000 2.193 171 R HA 0.380 4.720 4.340 0.000 0.000 0.213 171 R C 1.204 177.504 176.300 -0.000 0.000 1.055 171 R CA 1.416 57.584 56.100 0.113 0.000 0.995 171 R CB -0.083 30.261 30.300 0.074 0.000 0.893 171 R HN 1.679 nan 8.270 nan 0.000 0.459 172 S N -0.852 114.711 115.700 -0.229 0.000 2.587 172 S HA 0.622 5.092 4.470 0.000 0.000 0.269 172 S C -0.857 173.083 174.600 -1.100 0.000 1.154 172 S CA -0.702 57.020 58.200 -0.798 0.000 0.824 172 S CB 1.318 64.241 63.200 -0.460 0.000 1.118 172 S HN 0.278 nan 8.310 nan 0.000 0.462 173 A N 0.779 122.575 122.820 -1.707 0.000 2.540 173 A HA 0.546 4.866 4.320 0.000 0.000 0.239 173 A C 0.291 177.486 177.584 -0.649 0.000 1.061 173 A CA 0.117 51.325 52.037 -1.382 0.000 0.758 173 A CB -1.315 17.006 19.000 -1.130 0.000 0.991 173 A HN 1.691 nan 8.150 nan 0.000 0.502 174 F N 0.843 120.542 119.950 -0.420 0.000 3.034 174 F HA -0.279 4.248 4.527 0.000 0.000 0.286 174 F C 1.945 177.591 175.800 -0.258 0.000 0.804 174 F CA 1.107 58.898 58.000 -0.347 0.000 1.161 174 F CB -2.379 36.423 39.000 -0.330 0.000 1.317 174 F HN 0.766 nan 8.300 nan 0.000 0.453 175 S N -1.274 114.348 115.700 -0.129 0.000 2.515 175 S HA 0.407 4.877 4.470 0.000 0.000 0.231 175 S C 1.061 175.642 174.600 -0.031 0.000 0.987 175 S CA 0.297 58.447 58.200 -0.082 0.000 0.936 175 S CB -0.060 63.076 63.200 -0.107 0.000 0.766 175 S HN 0.730 nan 8.310 nan 0.000 0.528 176 A N 2.565 125.365 122.820 -0.033 0.000 2.309 176 A HA 0.654 4.974 4.320 0.000 0.000 0.298 176 A C -1.161 176.427 177.584 0.006 0.000 1.165 176 A CA -2.012 50.023 52.037 -0.003 0.000 0.821 176 A CB 0.707 19.697 19.000 -0.017 0.000 1.102 176 A HN 0.201 nan 8.150 nan 0.000 0.500 177 P HA -0.168 nan 4.420 nan 0.000 0.216 177 P C 0.680 177.972 177.300 -0.014 0.000 1.150 177 P CA 1.478 64.592 63.100 0.023 0.000 0.837 177 P CB 0.245 31.983 31.700 0.062 0.000 0.786 178 E N -0.584 119.611 120.200 -0.008 0.000 2.150 178 E HA -0.104 4.246 4.350 0.000 0.000 0.193 178 E C 1.992 178.552 176.600 -0.067 0.000 0.985 178 E CA 1.885 58.264 56.400 -0.035 0.000 0.814 178 E CB -1.099 28.588 29.700 -0.023 0.000 0.752 178 E HN 0.414 nan 8.360 nan 0.000 0.466 179 T N -2.004 112.493 114.554 -0.095 0.000 3.054 179 T HA 0.232 4.582 4.350 0.000 0.000 0.259 179 T C 2.000 176.608 174.700 -0.154 0.000 1.092 179 T CA 0.456 62.438 62.100 -0.195 0.000 1.121 179 T CB 0.050 68.671 68.868 -0.410 0.000 0.912 179 T HN 0.134 nan 8.240 nan 0.000 0.489 180 A N 1.526 124.276 122.820 -0.117 0.000 2.015 180 A HA 0.480 4.800 4.320 0.000 0.000 0.219 180 A C 2.676 180.128 177.584 -0.220 0.000 1.163 180 A CA 1.379 53.267 52.037 -0.249 0.000 0.646 180 A CB -1.126 17.796 19.000 -0.130 0.000 0.806 180 A HN 0.673 nan 8.150 nan 0.000 0.448 181 A N -0.797 121.953 122.820 -0.117 0.000 1.872 181 A HA -0.027 4.293 4.320 0.000 0.000 0.214 181 A C 2.152 179.738 177.584 0.003 0.000 1.187 181 A CA 2.006 54.011 52.037 -0.054 0.000 0.614 181 A CB -0.458 18.514 19.000 -0.045 0.000 0.826 181 A HN 0.531 nan 8.150 nan 0.000 0.442 182 M N -0.135 119.470 119.600 0.008 0.000 2.175 182 M HA -0.073 4.407 4.480 0.000 0.000 0.264 182 M C 2.092 178.462 176.300 0.117 0.000 1.063 182 M CA 1.902 57.289 55.300 0.145 0.000 1.119 182 M CB -0.427 32.300 32.600 0.211 0.000 1.377 182 M HN 0.453 nan 8.290 nan 0.000 0.415 183 R N -0.251 120.143 120.500 -0.177 0.000 2.073 183 R HA -0.184 4.156 4.340 0.000 0.000 0.234 183 R C 1.490 177.752 176.300 -0.064 0.000 1.134 183 R CA 2.196 58.080 56.100 -0.361 0.000 0.952 183 R CB -0.563 29.037 30.300 -1.168 0.000 0.850 183 R HN 0.357 nan 8.270 nan 0.000 0.433 184 D N -0.073 120.266 120.400 -0.102 0.000 2.097 184 D HA -0.176 4.464 4.640 0.000 0.000 0.195 184 D C 1.543 177.877 176.300 0.058 0.000 0.989 184 D CA 1.117 55.104 54.000 -0.021 0.000 0.827 184 D CB -0.380 40.403 40.800 -0.027 0.000 0.966 184 D HN 0.210 nan 8.370 nan 0.000 0.456 185 F N 1.202 121.144 119.950 -0.014 0.000 2.134 185 F HA -0.084 4.443 4.527 0.000 0.000 0.299 185 F C 2.071 177.851 175.800 -0.034 0.000 1.097 185 F CA 1.083 59.079 58.000 -0.007 0.000 1.264 185 F CB -0.333 38.678 39.000 0.019 0.000 1.001 185 F HN -0.100 nan 8.300 nan 0.000 0.479 186 I N 0.295 120.716 120.570 -0.248 0.000 2.252 186 I HA -0.309 3.861 4.170 0.000 0.000 0.245 186 I C 2.082 177.968 176.117 -0.383 0.000 1.102 186 I CA 1.572 62.644 61.300 -0.380 0.000 1.385 186 I CB -0.761 37.244 38.000 0.009 0.000 1.064 186 I HN 0.216 nan 8.210 nan 0.000 0.414 187 N N 0.554 119.180 118.700 -0.123 0.000 2.149 187 N HA -0.201 4.539 4.740 0.000 0.000 0.188 187 N C 1.894 177.331 175.510 -0.121 0.000 1.019 187 N CA 1.572 54.591 53.050 -0.053 0.000 0.857 187 N CB -0.078 38.464 38.487 0.091 0.000 0.997 187 N HN 0.343 nan 8.380 nan 0.000 0.426 188 S N 0.527 116.128 115.700 -0.165 0.000 2.507 188 S HA 0.038 4.508 4.470 0.000 0.000 0.235 188 S C 1.421 175.889 174.600 -0.220 0.000 0.988 188 S CA 0.460 58.568 58.200 -0.153 0.000 0.944 188 S CB 0.106 63.238 63.200 -0.113 0.000 0.762 188 S HN 0.157 nan 8.310 nan 0.000 0.526 189 R N 1.209 121.504 120.500 -0.341 0.000 2.320 189 R HA 0.318 4.659 4.340 0.000 0.000 0.211 189 R C -0.244 175.946 176.300 -0.184 0.000 0.931 189 R CA -0.113 55.810 56.100 -0.296 0.000 1.071 189 R CB -0.867 29.189 30.300 -0.408 0.000 1.025 189 R HN 0.357 nan 8.270 nan 0.000 0.495 190 V N 2.124 121.950 119.914 -0.146 0.000 2.370 190 V HA 0.098 4.218 4.120 0.000 0.000 0.257 190 V C 0.148 176.209 176.094 -0.055 0.000 1.064 190 V CA -0.199 62.053 62.300 -0.079 0.000 0.975 190 V CB 1.189 32.994 31.823 -0.030 0.000 1.067 190 V HN -0.188 nan 8.190 nan 0.000 0.485 191 V N 4.505 124.391 119.914 -0.047 0.000 2.326 191 V HA 0.686 4.806 4.120 0.000 0.000 0.281 191 V C 0.892 176.972 176.094 -0.023 0.000 1.015 191 V CA 0.355 62.635 62.300 -0.033 0.000 0.823 191 V CB 0.909 32.714 31.823 -0.031 0.000 1.009 191 V HN 1.049 nan 8.190 nan 0.000 0.436 192 G N 3.780 112.569 108.800 -0.019 0.000 2.171 192 G HA2 0.096 4.056 3.960 0.000 0.000 0.238 192 G HA3 0.096 4.056 3.960 0.000 0.000 0.238 192 G C 1.058 175.950 174.900 -0.015 0.000 1.039 192 G CA 0.298 45.389 45.100 -0.014 0.000 0.759 192 G HN 2.087 nan 8.290 nan 0.000 0.501 193 G N -1.247 107.544 108.800 -0.016 0.000 2.220 193 G HA2 -0.307 3.653 3.960 0.000 0.000 0.269 193 G HA3 -0.307 3.653 3.960 0.000 0.000 0.269 193 G C 0.358 175.248 174.900 -0.017 0.000 0.977 193 G CA 1.362 46.453 45.100 -0.015 0.000 0.634 193 G HN 1.105 nan 8.290 nan 0.000 0.539 194 K N 0.319 120.708 120.400 -0.019 0.000 2.274 194 K HA 0.472 4.792 4.320 0.000 0.000 0.262 194 K C 0.039 176.621 176.600 -0.030 0.000 0.961 194 K CA -0.830 55.445 56.287 -0.021 0.000 0.833 194 K CB 1.580 34.070 32.500 -0.016 0.000 1.102 194 K HN 0.153 nan 8.250 nan 0.000 0.436 195 Q N 2.403 122.184 119.800 -0.032 0.000 2.289 195 Q HA -0.048 4.292 4.340 0.000 0.000 0.273 195 Q C 0.492 176.454 176.000 -0.063 0.000 1.029 195 Q CA 0.776 56.539 55.803 -0.067 0.000 0.896 195 Q CB 0.901 29.600 28.738 -0.065 0.000 1.182 195 Q HN 0.423 nan 8.270 nan 0.000 0.385 196 Q N 3.473 123.229 119.800 -0.074 0.000 2.212 196 Q HA 0.165 4.505 4.340 0.000 0.000 0.199 196 Q C 0.078 176.063 176.000 -0.024 0.000 0.950 196 Q CA 0.485 56.267 55.803 -0.036 0.000 0.863 196 Q CB 0.116 28.842 28.738 -0.021 0.000 0.944 196 Q HN 0.686 nan 8.270 nan 0.000 0.465 197 I N 2.342 122.876 120.570 -0.059 0.000 2.533 197 I HA -0.074 4.096 4.170 0.000 0.000 0.284 197 I C 1.296 177.398 176.117 -0.025 0.000 1.109 197 I CA 0.182 61.464 61.300 -0.029 0.000 1.412 197 I CB 0.557 38.514 38.000 -0.070 0.000 1.396 197 I HN -0.110 nan 8.210 nan 0.000 0.543 198 K N 3.607 124.014 120.400 0.012 0.000 2.329 198 K HA 0.163 4.483 4.320 0.000 0.000 0.198 198 K C 0.622 177.283 176.600 0.101 0.000 1.085 198 K CA 0.664 56.981 56.287 0.050 0.000 0.961 198 K CB 0.363 32.903 32.500 0.066 0.000 0.971 198 K HN 0.749 nan 8.250 nan 0.000 0.502 199 T N -0.903 113.696 114.554 0.075 0.000 2.916 199 T HA 0.740 5.090 4.350 0.000 0.000 0.292 199 T C -0.505 174.220 174.700 0.042 0.000 1.055 199 T CA -0.854 61.324 62.100 0.130 0.000 1.009 199 T CB 2.058 71.009 68.868 0.139 0.000 1.118 199 T HN 0.105 nan 8.240 nan 0.000 0.497 200 L N 0.627 121.906 121.223 0.094 0.000 2.653 200 L HA 0.750 5.090 4.340 0.000 0.000 0.257 200 L C -2.224 174.672 176.870 0.043 0.000 0.969 200 L CA -1.219 53.610 54.840 -0.019 0.000 0.869 200 L CB 1.791 43.860 42.059 0.017 0.000 1.439 200 L HN 0.845 nan 8.230 nan 0.000 0.414 201 I N 2.517 123.032 120.570 -0.091 0.000 2.478 201 I HA 0.309 4.479 4.170 0.000 0.000 0.287 201 I C -0.626 175.355 176.117 -0.227 0.000 1.042 201 I CA -0.433 60.750 61.300 -0.194 0.000 1.067 201 I CB 2.282 39.972 38.000 -0.518 0.000 1.233 201 I HN 0.619 nan 8.210 nan 0.000 0.431 202 T N 6.259 120.734 114.554 -0.133 0.000 2.771 202 T HA 0.574 4.924 4.350 0.000 0.000 0.281 202 T C -0.798 173.929 174.700 0.045 0.000 0.982 202 T CA -0.205 61.914 62.100 0.031 0.000 0.978 202 T CB 0.239 69.189 68.868 0.136 0.000 0.930 202 T HN 0.176 nan 8.240 nan 0.000 0.447 203 F N 4.758 124.880 119.950 0.286 0.000 2.394 203 F HA 0.518 5.045 4.527 0.000 0.000 0.340 203 F C 1.237 177.154 175.800 0.195 0.000 1.105 203 F CA -0.425 57.758 58.000 0.304 0.000 1.124 203 F CB 1.059 40.202 39.000 0.240 0.000 1.145 203 F HN 0.574 nan 8.300 nan 0.000 0.505 204 H N -0.484 118.868 119.070 0.470 0.000 2.943 204 H HA 0.591 5.147 4.556 0.000 0.000 0.323 204 H C -0.870 174.675 175.328 0.362 0.000 1.296 204 H CA -0.813 55.454 56.048 0.366 0.000 1.155 204 H CB 2.431 32.364 29.762 0.285 0.000 1.882 204 H HN 0.556 nan 8.280 nan 0.000 0.553 205 T N -1.071 113.764 114.554 0.468 0.000 2.916 205 T HA 0.579 4.929 4.350 0.000 0.000 0.305 205 T C -1.255 173.654 174.700 0.348 0.000 1.119 205 T CA -0.812 61.530 62.100 0.404 0.000 1.008 205 T CB 1.932 71.044 68.868 0.406 0.000 1.129 205 T HN 0.594 nan 8.240 nan 0.000 0.480 206 Y N -0.871 119.492 120.300 0.105 0.000 2.677 206 Y HA 0.875 5.425 4.550 0.000 0.000 0.334 206 Y C 0.522 176.373 175.900 -0.082 0.000 1.154 206 Y CA -1.112 56.972 58.100 -0.026 0.000 1.070 206 Y CB 1.271 39.620 38.460 -0.184 0.000 1.294 206 Y HN 0.730 nan 8.280 nan 0.000 0.475 207 S N -1.164 114.594 115.700 0.097 0.000 4.452 207 S HA -0.089 4.381 4.470 0.000 0.000 0.076 207 S C -0.519 173.986 174.600 -0.159 0.000 0.859 207 S CA 0.067 58.257 58.200 -0.016 0.000 0.979 207 S CB -0.863 62.270 63.200 -0.112 0.000 0.500 207 S HN 0.841 nan 8.310 nan 0.000 0.778 208 E N 0.775 120.762 120.200 -0.354 0.000 2.264 208 E HA -0.171 4.179 4.350 0.000 0.000 0.223 208 E C -0.859 175.431 176.600 -0.516 0.000 1.220 208 E CA 0.893 56.798 56.400 -0.825 0.000 0.692 208 E CB -1.456 27.971 29.700 -0.455 0.000 1.203 208 E HN 0.545 nan 8.360 nan 0.000 0.384 209 L N 0.633 121.638 121.223 -0.364 0.000 2.333 209 L HA 0.694 5.034 4.340 0.000 0.000 0.263 209 L C 0.195 177.032 176.870 -0.056 0.000 1.014 209 L CA -1.143 53.617 54.840 -0.132 0.000 0.820 209 L CB 1.802 43.793 42.059 -0.114 0.000 1.352 209 L HN 0.077 nan 8.230 nan 0.000 0.421 210 I N 2.989 123.525 120.570 -0.056 0.000 2.420 210 I HA 0.375 4.545 4.170 0.000 0.000 0.282 210 I C -0.783 175.366 176.117 0.054 0.000 1.019 210 I CA -0.255 60.987 61.300 -0.097 0.000 1.130 210 I CB 1.538 39.399 38.000 -0.231 0.000 1.262 210 I HN 0.286 nan 8.210 nan 0.000 0.454 211 L N 6.960 128.232 121.223 0.082 0.000 2.325 211 L HA 0.553 4.893 4.340 0.000 0.000 0.278 211 L C -0.840 176.049 176.870 0.032 0.000 1.023 211 L CA -0.947 53.859 54.840 -0.056 0.000 0.811 211 L CB 1.313 43.276 42.059 -0.160 0.000 1.249 211 L HN 0.453 nan 8.230 nan 0.000 0.431 212 Y N 0.996 121.189 120.300 -0.179 0.000 2.562 212 Y HA 0.765 5.315 4.550 0.000 0.000 0.343 212 Y C -2.798 172.709 175.900 -0.655 0.000 1.025 212 Y CA -3.678 54.103 58.100 -0.531 0.000 1.082 212 Y CB 0.229 38.306 38.460 -0.637 0.000 1.264 212 Y HN 0.303 nan 8.280 nan 0.000 0.478 213 P HA 0.085 nan 4.420 nan 0.000 0.271 213 P C -1.366 175.607 177.300 -0.545 0.000 1.233 213 P CA 0.169 62.884 63.100 -0.641 0.000 0.789 213 P CB 0.458 31.660 31.700 -0.831 0.000 0.951 214 Y N -1.034 119.120 120.300 -0.244 0.000 2.457 214 Y HA 0.498 5.048 4.550 0.000 0.000 0.333 214 Y C 1.801 177.547 175.900 -0.256 0.000 1.119 214 Y CA 0.212 58.203 58.100 -0.182 0.000 1.143 214 Y CB 1.154 39.514 38.460 -0.166 0.000 1.230 214 Y HN 0.444 nan 8.280 nan 0.000 0.469 215 G N 0.197 109.012 108.800 0.025 0.000 2.719 215 G HA2 -0.174 3.786 3.960 0.000 0.000 0.211 215 G HA3 -0.174 3.786 3.960 0.000 0.000 0.211 215 G C 1.168 175.996 174.900 -0.120 0.000 1.140 215 G CA 0.239 45.270 45.100 -0.115 0.000 0.790 215 G HN 0.818 nan 8.290 nan 0.000 0.529 216 Y N 1.125 121.412 120.300 -0.021 0.000 2.483 216 Y HA 0.247 4.797 4.550 0.000 0.000 0.291 216 Y C 0.738 176.553 175.900 -0.141 0.000 1.143 216 Y CA 0.870 58.923 58.100 -0.078 0.000 1.289 216 Y CB -0.369 38.058 38.460 -0.055 0.000 0.983 216 Y HN 0.067 nan 8.280 nan 0.000 0.556 217 T N -2.035 112.099 114.554 -0.699 0.000 2.821 217 T HA 0.294 4.644 4.350 0.000 0.000 0.306 217 T C -0.477 173.968 174.700 -0.425 0.000 1.313 217 T CA -0.705 61.065 62.100 -0.551 0.000 1.012 217 T CB 0.521 69.012 68.868 -0.628 0.000 1.298 217 T HN 0.090 nan 8.240 nan 0.000 0.502 218 Y N 1.141 121.358 120.300 -0.139 0.000 2.365 218 Y HA 0.182 4.732 4.550 0.000 0.000 0.293 218 Y C 1.955 177.808 175.900 -0.078 0.000 1.119 218 Y CA 0.222 58.266 58.100 -0.093 0.000 1.203 218 Y CB -0.283 38.140 38.460 -0.060 0.000 1.026 218 Y HN 0.499 nan 8.280 nan 0.000 0.549 219 T N 2.410 117.006 114.554 0.070 0.000 2.849 219 T HA -0.124 4.226 4.350 0.000 0.000 0.289 219 T C 0.530 175.242 174.700 0.020 0.000 1.010 219 T CA 0.305 62.423 62.100 0.029 0.000 1.161 219 T CB 0.261 69.133 68.868 0.007 0.000 0.989 219 T HN 0.255 nan 8.240 nan 0.000 0.523 220 D N 2.257 122.661 120.400 0.006 0.000 2.092 220 D HA -0.067 4.573 4.640 0.000 0.000 0.193 220 D C 0.844 177.146 176.300 0.004 0.000 0.994 220 D CA 1.164 55.161 54.000 -0.004 0.000 0.828 220 D CB 0.110 40.778 40.800 -0.221 0.000 0.963 220 D HN 0.386 nan 8.370 nan 0.000 0.450 221 V N 2.438 122.316 119.914 -0.060 0.000 2.315 221 V HA 0.277 4.397 4.120 0.000 0.000 0.265 221 V C -2.245 173.903 176.094 0.090 0.000 1.019 221 V CA -1.392 60.926 62.300 0.030 0.000 0.824 221 V CB 1.037 32.803 31.823 -0.094 0.000 1.072 221 V HN -0.025 nan 8.190 nan 0.000 0.448 222 P HA 0.194 nan 4.420 nan 0.000 0.273 222 P C 1.264 178.676 177.300 0.187 0.000 1.250 222 P CA -0.173 63.016 63.100 0.148 0.000 0.793 222 P CB 0.662 32.449 31.700 0.144 0.000 1.011 223 S N -0.446 115.345 115.700 0.152 0.000 2.419 223 S HA -0.185 4.285 4.470 0.000 0.000 0.235 223 S C 0.954 175.667 174.600 0.188 0.000 1.019 223 S CA 1.361 59.645 58.200 0.140 0.000 0.982 223 S CB -1.127 62.132 63.200 0.099 0.000 0.789 223 S HN 0.616 nan 8.310 nan 0.000 0.490 224 D N 0.311 120.863 120.400 0.253 0.000 2.352 224 D HA 0.287 4.927 4.640 0.000 0.000 0.236 224 D C 0.183 176.791 176.300 0.513 0.000 1.148 224 D CA -0.059 54.137 54.000 0.326 0.000 0.844 224 D CB -0.265 40.739 40.800 0.340 0.000 0.933 224 D HN 0.492 nan 8.370 nan 0.000 0.507 225 M N 0.745 120.625 119.600 0.466 0.000 2.433 225 M HA 0.306 4.786 4.480 0.000 0.000 0.290 225 M C -1.108 175.398 176.300 0.343 0.000 1.173 225 M CA -0.448 55.162 55.300 0.517 0.000 0.905 225 M CB 2.450 35.382 32.600 0.552 0.000 1.692 225 M HN -0.024 nan 8.290 nan 0.000 0.462 226 T N -0.144 114.614 114.554 0.340 0.000 2.912 226 T HA 0.296 4.646 4.350 0.000 0.000 0.280 226 T C 0.412 175.270 174.700 0.264 0.000 0.989 226 T CA -0.411 61.842 62.100 0.254 0.000 0.995 226 T CB 1.550 70.556 68.868 0.231 0.000 1.077 226 T HN 0.801 nan 8.240 nan 0.000 0.531 227 Q N 0.007 119.927 119.800 0.200 0.000 2.230 227 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 227 Q C 1.426 177.582 176.000 0.260 0.000 0.963 227 Q CA 1.666 57.590 55.803 0.202 0.000 0.866 227 Q CB -0.409 28.400 28.738 0.120 0.000 0.931 227 Q HN 0.761 nan 8.270 nan 0.000 0.452 228 D N 0.264 120.808 120.400 0.240 0.000 2.117 228 D HA -0.123 4.517 4.640 0.000 0.000 0.198 228 D C 1.132 177.605 176.300 0.289 0.000 0.982 228 D CA 1.280 55.436 54.000 0.260 0.000 0.828 228 D CB -0.164 40.805 40.800 0.283 0.000 0.967 228 D HN 0.323 nan 8.370 nan 0.000 0.464 229 D N -0.272 120.340 120.400 0.352 0.000 2.144 229 D HA -0.137 4.503 4.640 0.000 0.000 0.199 229 D C 1.778 178.205 176.300 0.212 0.000 0.984 229 D CA 0.376 54.569 54.000 0.322 0.000 0.834 229 D CB -0.428 40.616 40.800 0.408 0.000 0.955 229 D HN 0.185 nan 8.370 nan 0.000 0.465 230 F N 1.782 121.836 119.950 0.173 0.000 2.102 230 F HA -0.181 4.346 4.527 0.000 0.000 0.298 230 F C 1.877 177.720 175.800 0.071 0.000 1.105 230 F CA 1.184 59.286 58.000 0.169 0.000 1.239 230 F CB -0.231 38.852 39.000 0.138 0.000 0.991 230 F HN -0.160 nan 8.300 nan 0.000 0.474 231 N N 0.527 119.352 118.700 0.209 0.000 2.104 231 N HA -0.171 4.569 4.740 0.000 0.000 0.190 231 N C 2.026 177.448 175.510 -0.146 0.000 1.024 231 N CA 1.765 54.848 53.050 0.054 0.000 0.853 231 N CB -0.769 37.800 38.487 0.137 0.000 1.008 231 N HN 0.270 nan 8.380 nan 0.000 0.424 232 V N 0.499 120.290 119.914 -0.204 0.000 2.358 232 V HA -0.158 3.962 4.120 0.000 0.000 0.246 232 V C 1.904 177.747 176.094 -0.419 0.000 1.047 232 V CA 1.145 63.196 62.300 -0.416 0.000 1.035 232 V CB -0.606 30.721 31.823 -0.826 0.000 0.658 232 V HN 0.080 nan 8.190 nan 0.000 0.452 233 F N 0.930 120.644 119.950 -0.392 0.000 2.102 233 F HA -0.155 4.372 4.527 0.000 0.000 0.298 233 F C 2.416 177.767 175.800 -0.749 0.000 1.105 233 F CA 2.073 59.784 58.000 -0.481 0.000 1.239 233 F CB -0.581 37.975 39.000 -0.741 0.000 0.991 233 F HN 0.075 nan 8.300 nan 0.000 0.474 234 K N -0.103 119.849 120.400 -0.746 0.000 2.097 234 K HA -0.120 4.200 4.320 0.000 0.000 0.206 234 K C 1.874 178.289 176.600 -0.308 0.000 1.049 234 K CA 1.999 57.886 56.287 -0.668 0.000 0.933 234 K CB -0.655 31.442 32.500 -0.671 0.000 0.717 234 K HN 0.166 nan 8.250 nan 0.000 0.442 235 T N 0.692 115.104 114.554 -0.237 0.000 2.770 235 T HA -0.025 4.325 4.350 0.000 0.000 0.258 235 T C 1.806 176.431 174.700 -0.124 0.000 1.039 235 T CA 1.558 63.574 62.100 -0.141 0.000 1.143 235 T CB -0.143 68.657 68.868 -0.113 0.000 0.866 235 T HN 0.171 nan 8.240 nan 0.000 0.428 236 M N 1.230 120.766 119.600 -0.106 0.000 2.080 236 M HA -0.062 4.418 4.480 0.000 0.000 0.260 236 M C 2.865 179.033 176.300 -0.221 0.000 1.068 236 M CA 1.640 56.910 55.300 -0.050 0.000 1.109 236 M CB -0.619 31.997 32.600 0.027 0.000 1.342 236 M HN 0.299 nan 8.290 nan 0.000 0.405 237 A N 1.192 123.906 122.820 -0.177 0.000 1.892 237 A HA -0.220 4.100 4.320 0.000 0.000 0.218 237 A C 1.786 179.285 177.584 -0.141 0.000 1.188 237 A CA 2.337 54.295 52.037 -0.131 0.000 0.631 237 A CB -1.271 17.764 19.000 0.058 0.000 0.822 237 A HN 0.662 nan 8.150 nan 0.000 0.447 238 N N -1.238 117.386 118.700 -0.127 0.000 2.270 238 N HA -0.086 4.654 4.740 0.000 0.000 0.181 238 N C 1.548 176.957 175.510 -0.167 0.000 1.016 238 N CA 1.382 54.366 53.050 -0.109 0.000 0.870 238 N CB -0.182 38.261 38.487 -0.073 0.000 0.979 238 N HN 0.459 nan 8.380 nan 0.000 0.431 239 T N 1.133 115.541 114.554 -0.244 0.000 2.770 239 T HA -0.015 4.335 4.350 0.000 0.000 0.263 239 T C 1.964 176.395 174.700 -0.447 0.000 1.039 239 T CA 0.873 62.763 62.100 -0.350 0.000 1.142 239 T CB -0.060 68.516 68.868 -0.485 0.000 0.868 239 T HN 0.178 nan 8.240 nan 0.000 0.435 240 M N 0.897 120.189 119.600 -0.513 0.000 2.159 240 M HA -0.056 4.424 4.480 0.000 0.000 0.263 240 M C 2.750 178.887 176.300 -0.271 0.000 1.063 240 M CA 1.416 56.478 55.300 -0.396 0.000 1.110 240 M CB -0.411 32.027 32.600 -0.269 0.000 1.374 240 M HN 0.302 nan 8.290 nan 0.000 0.411 241 A N -0.085 122.594 122.820 -0.234 0.000 1.940 241 A HA -0.261 4.059 4.320 0.000 0.000 0.219 241 A C 1.939 179.443 177.584 -0.133 0.000 1.176 241 A CA 2.005 53.941 52.037 -0.169 0.000 0.631 241 A CB -0.811 18.127 19.000 -0.103 0.000 0.814 241 A HN 0.555 nan 8.150 nan 0.000 0.446 242 Q N 0.232 119.950 119.800 -0.136 0.000 2.234 242 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 242 Q C 1.811 177.751 176.000 -0.100 0.000 0.980 242 Q CA 2.508 58.250 55.803 -0.102 0.000 0.869 242 Q CB -0.571 28.101 28.738 -0.109 0.000 0.912 242 Q HN 0.719 nan 8.270 nan 0.000 0.436 243 T N -2.252 112.223 114.554 -0.132 0.000 3.051 243 T HA 0.018 4.368 4.350 0.000 0.000 0.255 243 T C 1.031 175.660 174.700 -0.118 0.000 1.085 243 T CA 0.654 62.688 62.100 -0.110 0.000 1.109 243 T CB -0.099 68.705 68.868 -0.106 0.000 0.921 243 T HN 0.532 nan 8.240 nan 0.000 0.488 244 N N 0.242 118.837 118.700 -0.175 0.000 2.159 244 N HA 0.264 5.004 4.740 0.000 0.000 0.217 244 N C 1.406 176.853 175.510 -0.105 0.000 1.223 244 N CA 0.361 53.278 53.050 -0.222 0.000 0.896 244 N CB 0.006 38.198 38.487 -0.492 0.000 1.064 244 N HN 0.527 nan 8.380 nan 0.000 0.518 245 G N -0.363 108.416 108.800 -0.035 0.000 2.148 245 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 245 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 245 G C -0.560 174.464 174.900 0.207 0.000 0.981 245 G CA 0.382 45.527 45.100 0.074 0.000 0.670 245 G HN 0.301 nan 8.290 nan 0.000 0.528 246 Y N 0.560 120.820 120.300 -0.068 0.000 2.295 246 Y HA 0.602 5.152 4.550 0.000 0.000 0.331 246 Y C 1.323 177.172 175.900 -0.086 0.000 1.311 246 Y CA -0.678 57.373 58.100 -0.083 0.000 1.430 246 Y CB 0.572 38.929 38.460 -0.172 0.000 1.339 246 Y HN 0.017 nan 8.280 nan 0.000 0.552 247 T N 5.215 119.811 114.554 0.069 0.000 2.749 247 T HA 0.309 4.659 4.350 0.000 0.000 0.287 247 T C -2.651 172.051 174.700 0.004 0.000 0.970 247 T CA -1.458 60.652 62.100 0.018 0.000 0.980 247 T CB 1.067 69.929 68.868 -0.010 0.000 0.924 247 T HN 0.237 nan 8.240 nan 0.000 0.456 248 P HA 0.339 nan 4.420 nan 0.000 0.285 248 P C -0.845 176.491 177.300 0.060 0.000 1.259 248 P CA -0.493 62.638 63.100 0.052 0.000 0.794 248 P CB 0.949 32.685 31.700 0.060 0.000 0.940 249 Q N 0.965 120.772 119.800 0.012 0.000 2.594 249 Q HA 0.180 4.520 4.340 0.000 0.000 0.278 249 Q C -1.368 174.266 176.000 -0.609 0.000 0.961 249 Q CA -0.695 55.011 55.803 -0.161 0.000 0.844 249 Q CB 1.932 30.588 28.738 -0.136 0.000 1.475 249 Q HN 0.429 nan 8.270 nan 0.000 0.389 250 Q N 1.577 120.950 119.800 -0.712 0.000 2.332 250 Q HA 0.374 4.714 4.340 0.000 0.000 0.263 250 Q C 0.537 176.202 176.000 -0.559 0.000 0.979 250 Q CA 0.843 56.061 55.803 -0.975 0.000 0.885 250 Q CB 1.285 29.729 28.738 -0.490 0.000 1.218 250 Q HN 0.787 nan 8.270 nan 0.000 0.405 251 A N 3.105 125.599 122.820 -0.543 0.000 1.870 251 A HA -0.308 4.012 4.320 0.000 0.000 0.219 251 A C 2.034 179.399 177.584 -0.366 0.000 1.224 251 A CA 2.602 54.398 52.037 -0.402 0.000 0.650 251 A CB -1.479 17.319 19.000 -0.336 0.000 0.836 251 A HN 1.027 nan 8.150 nan 0.000 0.454 252 S N -0.363 115.148 115.700 -0.315 0.000 2.488 252 S HA -0.194 4.276 4.470 0.000 0.000 0.246 252 S C 1.214 175.704 174.600 -0.183 0.000 0.992 252 S CA 1.555 59.564 58.200 -0.318 0.000 0.963 252 S CB -0.593 62.371 63.200 -0.393 0.000 0.754 252 S HN 0.536 nan 8.310 nan 0.000 0.519 253 D N 1.496 121.804 120.400 -0.153 0.000 2.144 253 D HA 0.040 4.680 4.640 0.000 0.000 0.200 253 D C 1.916 178.184 176.300 -0.055 0.000 0.978 253 D CA 0.714 54.682 54.000 -0.054 0.000 0.833 253 D CB -0.238 40.510 40.800 -0.086 0.000 0.961 253 D HN 0.350 nan 8.370 nan 0.000 0.470 254 L N -0.756 120.361 121.223 -0.177 0.000 1.993 254 L HA -0.056 4.284 4.340 0.000 0.000 0.206 254 L C 0.400 177.276 176.870 0.010 0.000 1.074 254 L CA 1.228 55.968 54.840 -0.166 0.000 0.746 254 L CB -0.149 41.597 42.059 -0.523 0.000 0.896 254 L HN 0.134 nan 8.230 nan 0.000 0.435 255 Y N -3.924 116.341 120.300 -0.057 0.000 2.713 255 Y HA 0.459 5.009 4.550 0.000 0.000 0.335 255 Y C -0.635 175.175 175.900 -0.149 0.000 1.222 255 Y CA -1.579 56.486 58.100 -0.059 0.000 1.061 255 Y CB 0.372 38.803 38.460 -0.048 0.000 1.314 255 Y HN -0.192 nan 8.280 nan 0.000 0.453 256 I N 2.716 123.309 120.570 0.037 0.000 2.474 256 I HA 0.415 4.585 4.170 0.000 0.000 0.287 256 I C -0.070 176.080 176.117 0.054 0.000 1.048 256 I CA 0.017 61.251 61.300 -0.109 0.000 1.383 256 I CB 1.506 39.379 38.000 -0.211 0.000 1.412 256 I HN 0.869 nan 8.210 nan 0.000 0.531 257 T N 1.595 116.148 114.554 -0.002 0.000 2.903 257 T HA 0.632 4.982 4.350 0.000 0.000 0.299 257 T C -1.193 173.530 174.700 0.039 0.000 1.093 257 T CA -1.016 61.112 62.100 0.047 0.000 1.002 257 T CB 2.367 71.271 68.868 0.059 0.000 1.127 257 T HN 0.547 nan 8.240 nan 0.000 0.488 258 D N -0.849 119.562 120.400 0.019 0.000 2.671 258 D HA 0.610 5.250 4.640 0.000 0.000 0.232 258 D C 0.948 177.255 176.300 0.012 0.000 1.114 258 D CA -0.260 53.757 54.000 0.029 0.000 0.858 258 D CB 1.027 41.803 40.800 -0.040 0.000 1.544 258 D HN 1.255 nan 8.370 nan 0.000 0.471 259 G N 1.109 109.969 108.800 0.100 0.000 2.132 259 G HA2 -0.202 3.758 3.960 0.000 0.000 0.234 259 G HA3 -0.202 3.758 3.960 0.000 0.000 0.234 259 G C -0.179 174.853 174.900 0.219 0.000 0.989 259 G CA 0.164 45.370 45.100 0.176 0.000 0.676 259 G HN 1.046 nan 8.290 nan 0.000 0.522 260 D N -0.617 119.871 120.400 0.146 0.000 2.312 260 D HA 0.366 5.006 4.640 0.000 0.000 0.248 260 D C 1.618 177.828 176.300 -0.150 0.000 1.086 260 D CA -0.320 53.703 54.000 0.039 0.000 0.948 260 D CB 0.740 41.528 40.800 -0.021 0.000 1.162 260 D HN 0.062 nan 8.370 nan 0.000 0.446 261 M N 0.997 120.264 119.600 -0.555 0.000 2.073 261 M HA -0.232 4.249 4.480 0.000 0.000 0.258 261 M C 2.068 178.221 176.300 -0.244 0.000 1.070 261 M CA 2.754 57.497 55.300 -0.929 0.000 1.103 261 M CB -0.409 31.766 32.600 -0.708 0.000 1.321 261 M HN 0.729 nan 8.290 nan 0.000 0.405 262 T N -2.506 111.960 114.554 -0.146 0.000 2.867 262 T HA -0.142 4.208 4.350 0.000 0.000 0.268 262 T C 1.261 175.957 174.700 -0.007 0.000 1.057 262 T CA 1.695 63.751 62.100 -0.073 0.000 1.136 262 T CB -0.570 68.219 68.868 -0.131 0.000 0.874 262 T HN 0.341 nan 8.240 nan 0.000 0.466 263 D N 0.132 120.584 120.400 0.087 0.000 2.117 263 D HA -0.006 4.634 4.640 0.000 0.000 0.198 263 D C 1.382 177.810 176.300 0.214 0.000 0.982 263 D CA 0.839 55.003 54.000 0.273 0.000 0.828 263 D CB -0.511 40.562 40.800 0.456 0.000 0.967 263 D HN 0.616 nan 8.370 nan 0.000 0.464 264 W N 1.879 123.228 121.300 0.081 0.000 2.354 264 W HA -0.121 4.539 4.660 -0.000 0.000 0.315 264 W C 2.372 178.917 176.519 0.043 0.000 1.206 264 W CA 2.402 59.821 57.345 0.124 0.000 1.290 264 W CB -0.597 29.020 29.460 0.261 0.000 1.152 264 W HN -0.040 nan 8.180 nan 0.000 0.489 265 A N -0.404 122.481 122.820 0.107 0.000 1.903 265 A HA -0.316 4.004 4.320 0.000 0.000 0.219 265 A C 1.968 179.420 177.584 -0.220 0.000 1.191 265 A CA 2.151 54.131 52.037 -0.095 0.000 0.638 265 A CB -1.685 17.353 19.000 0.063 0.000 0.823 265 A HN 0.619 nan 8.150 nan 0.000 0.451 266 Y N 0.308 120.450 120.300 -0.264 0.000 2.206 266 Y HA 0.131 4.681 4.550 0.000 0.000 0.292 266 Y C 2.507 178.175 175.900 -0.386 0.000 1.123 266 Y CA 1.226 59.136 58.100 -0.317 0.000 1.142 266 Y CB -0.923 37.351 38.460 -0.310 0.000 1.006 266 Y HN 0.221 nan 8.280 nan 0.000 0.518 267 G N -0.196 108.266 108.800 -0.564 0.000 2.514 267 G HA2 -0.374 3.586 3.960 0.000 0.000 0.217 267 G HA3 -0.374 3.586 3.960 0.000 0.000 0.217 267 G C 1.498 175.893 174.900 -0.842 0.000 1.198 267 G CA 1.361 45.834 45.100 -1.045 0.000 0.780 267 G HN 0.439 nan 8.290 nan 0.000 0.565 268 Q N -0.817 118.507 119.800 -0.793 0.000 2.163 268 Q HA 0.023 4.363 4.340 0.000 0.000 0.198 268 Q C 1.907 177.330 176.000 -0.962 0.000 0.954 268 Q CA 1.198 56.510 55.803 -0.819 0.000 0.851 268 Q CB -0.041 27.948 28.738 -1.249 0.000 0.928 268 Q HN 0.668 nan 8.270 nan 0.000 0.459 269 H N -0.682 118.023 119.070 -0.609 0.000 2.893 269 H HA 0.261 4.817 4.556 0.000 0.000 0.270 269 H C -0.138 174.927 175.328 -0.439 0.000 1.095 269 H CA 0.178 55.948 56.048 -0.462 0.000 1.186 269 H CB 0.978 30.471 29.762 -0.449 0.000 1.562 269 H HN 0.058 nan 8.280 nan 0.000 0.536 270 K N 0.596 120.681 120.400 -0.525 0.000 3.129 270 K HA -0.156 4.164 4.320 0.000 0.000 0.273 270 K C -0.009 176.297 176.600 -0.490 0.000 1.123 270 K CA 0.337 56.232 56.287 -0.653 0.000 0.800 270 K CB -2.303 29.916 32.500 -0.469 0.000 1.238 270 K HN 0.425 nan 8.250 nan 0.000 0.492 271 I N 0.642 121.022 120.570 -0.318 0.000 2.519 271 I HA 0.115 4.285 4.170 0.000 0.000 0.287 271 I C 0.900 176.867 176.117 -0.251 0.000 1.047 271 I CA -0.569 60.590 61.300 -0.234 0.000 1.381 271 I CB 0.233 38.167 38.000 -0.109 0.000 1.417 271 I HN -0.134 nan 8.210 nan 0.000 0.540 272 F N 5.060 124.977 119.950 -0.055 0.000 2.566 272 F HA 0.333 4.860 4.527 0.000 0.000 0.349 272 F C 0.779 176.486 175.800 -0.156 0.000 1.245 272 F CA -0.253 57.619 58.000 -0.213 0.000 1.169 272 F CB 0.003 38.803 39.000 -0.333 0.000 1.470 272 F HN 0.404 nan 8.300 nan 0.000 0.634 273 A N 4.479 127.270 122.820 -0.049 0.000 2.276 273 A HA 0.749 5.069 4.320 0.000 0.000 0.316 273 A C -0.941 176.402 177.584 -0.402 0.000 1.229 273 A CA -0.350 51.606 52.037 -0.135 0.000 0.851 273 A CB 0.174 19.145 19.000 -0.048 0.000 1.165 273 A HN 0.473 nan 8.150 nan 0.000 0.513 274 F N 0.497 120.549 119.950 0.169 0.000 2.538 274 F HA 0.568 5.095 4.527 0.000 0.000 0.325 274 F C 0.759 176.642 175.800 0.138 0.000 1.066 274 F CA -0.378 57.738 58.000 0.194 0.000 0.946 274 F CB 2.487 41.703 39.000 0.359 0.000 1.199 274 F HN 0.395 nan 8.300 nan 0.000 0.473 275 T N 2.758 117.504 114.554 0.320 0.000 2.771 275 T HA 0.477 4.827 4.350 0.000 0.000 0.281 275 T C -1.172 173.803 174.700 0.458 0.000 0.982 275 T CA -0.302 61.938 62.100 0.233 0.000 0.978 275 T CB 0.289 69.163 68.868 0.010 0.000 0.930 275 T HN 0.137 nan 8.240 nan 0.000 0.447 276 F N 2.648 122.688 119.950 0.150 0.000 2.427 276 F HA 0.358 4.886 4.527 0.000 0.000 0.346 276 F C 0.722 176.735 175.800 0.354 0.000 1.120 276 F CA -1.509 56.667 58.000 0.293 0.000 1.033 276 F CB 1.417 40.650 39.000 0.388 0.000 1.126 276 F HN 0.396 nan 8.300 nan 0.000 0.462 277 E N 5.674 126.072 120.200 0.329 0.000 2.055 277 E HA 0.261 4.611 4.350 0.000 0.000 0.274 277 E C 0.041 176.702 176.600 0.101 0.000 0.949 277 E CA -0.207 56.318 56.400 0.207 0.000 0.775 277 E CB 1.248 30.970 29.700 0.036 0.000 1.097 277 E HN 0.632 nan 8.360 nan 0.000 0.404 278 M N 1.317 121.099 119.600 0.304 0.000 2.036 278 M HA 0.081 4.561 4.480 0.000 0.000 0.276 278 M C 0.616 177.004 176.300 0.147 0.000 1.262 278 M CA -0.358 55.106 55.300 0.273 0.000 1.097 278 M CB 0.125 32.976 32.600 0.417 0.000 1.386 278 M HN 0.434 nan 8.290 nan 0.000 0.482 279 Y N 2.692 123.023 120.300 0.052 0.000 2.652 279 Y HA 0.067 4.617 4.550 0.000 0.000 0.344 279 Y C -2.296 173.633 175.900 0.047 0.000 1.254 279 Y CA -0.724 57.389 58.100 0.022 0.000 1.480 279 Y CB 0.184 38.683 38.460 0.064 0.000 1.345 279 Y HN 0.260 nan 8.280 nan 0.000 0.617 280 P HA 0.177 nan 4.420 nan 0.000 0.336 280 P C -0.180 176.929 177.300 -0.318 0.000 1.288 280 P CA 0.157 62.744 63.100 -0.855 0.000 0.766 280 P CB 1.111 32.082 31.700 -1.215 0.000 1.461 281 T N -4.492 109.884 114.554 -0.295 0.000 3.054 281 T HA 0.125 4.475 4.350 0.000 0.000 0.259 281 T C 1.004 175.670 174.700 -0.056 0.000 1.092 281 T CA 0.566 62.599 62.100 -0.111 0.000 1.121 281 T CB -0.410 68.398 68.868 -0.100 0.000 0.912 281 T HN 0.435 nan 8.240 nan 0.000 0.489 282 S N -0.354 115.186 115.700 -0.267 0.000 2.811 282 S HA 0.469 4.939 4.470 0.000 0.000 0.311 282 S C 0.574 174.845 174.600 -0.549 0.000 1.152 282 S CA -0.605 57.443 58.200 -0.253 0.000 0.864 282 S CB 0.752 63.745 63.200 -0.346 0.000 1.226 282 S HN 0.379 nan 8.310 nan 0.000 0.541 283 Y N 0.770 120.924 120.300 -0.242 0.000 2.483 283 Y HA 0.314 4.865 4.550 0.000 0.000 0.291 283 Y C 0.547 176.263 175.900 -0.307 0.000 1.143 283 Y CA 0.568 58.501 58.100 -0.278 0.000 1.289 283 Y CB -0.802 37.627 38.460 -0.051 0.000 0.983 283 Y HN 0.415 nan 8.280 nan 0.000 0.556 284 N N 2.444 120.857 118.700 -0.478 0.000 2.479 284 N HA 0.231 4.971 4.740 0.000 0.000 0.261 284 N C -2.171 173.136 175.510 -0.338 0.000 0.979 284 N CA -1.674 51.195 53.050 -0.301 0.000 0.930 284 N CB 1.218 39.520 38.487 -0.309 0.000 1.172 284 N HN 0.002 nan 8.380 nan 0.000 0.499 285 P HA 0.130 nan 4.420 nan 0.000 0.249 285 P C 0.939 178.089 177.300 -0.249 0.000 1.229 285 P CA 0.262 63.268 63.100 -0.156 0.000 0.788 285 P CB 0.266 31.953 31.700 -0.022 0.000 1.072 286 G N 1.652 110.079 108.800 -0.621 0.000 2.651 286 G HA2 -0.381 3.579 3.960 0.000 0.000 0.315 286 G HA3 -0.381 3.579 3.960 0.000 0.000 0.315 286 G C 0.583 175.052 174.900 -0.719 0.000 1.258 286 G CA 0.504 44.958 45.100 -1.077 0.000 1.002 286 G HN 0.158 nan 8.290 nan 0.000 0.551 287 F N 0.245 120.091 119.950 -0.173 0.000 2.604 287 F HA 0.287 4.814 4.527 0.000 0.000 0.298 287 F C 1.187 176.647 175.800 -0.567 0.000 1.131 287 F CA 0.882 58.687 58.000 -0.325 0.000 1.457 287 F CB -0.085 38.558 39.000 -0.594 0.000 1.095 287 F HN 0.247 nan 8.300 nan 0.000 0.574 288 Y N 0.456 120.807 120.300 0.084 0.000 2.658 288 Y HA 0.356 4.906 4.550 0.000 0.000 0.362 288 Y C -2.371 173.591 175.900 0.103 0.000 1.017 288 Y CA -3.676 54.427 58.100 0.006 0.000 1.134 288 Y CB -0.395 37.989 38.460 -0.126 0.000 1.144 288 Y HN -0.180 nan 8.280 nan 0.000 0.655 289 P HA 0.212 nan 4.420 nan 0.000 0.274 289 P C -2.681 174.867 177.300 0.413 0.000 1.231 289 P CA -1.757 61.533 63.100 0.317 0.000 0.790 289 P CB 0.653 32.596 31.700 0.405 0.000 0.951 290 P HA 0.016 nan 4.420 nan 0.000 0.268 290 P C 0.649 178.141 177.300 0.319 0.000 1.204 290 P CA 0.195 63.504 63.100 0.347 0.000 0.768 290 P CB 0.212 32.047 31.700 0.224 0.000 0.842 291 D N 2.402 123.001 120.400 0.333 0.000 2.357 291 D HA -0.232 4.408 4.640 0.000 0.000 0.216 291 D C 0.887 177.152 176.300 -0.059 0.000 0.973 291 D CA 1.209 55.205 54.000 -0.007 0.000 0.912 291 D CB -0.582 40.156 40.800 -0.104 0.000 0.900 291 D HN 0.608 nan 8.370 nan 0.000 0.501 292 E N 0.376 120.596 120.200 0.034 0.000 2.482 292 E HA -0.055 4.295 4.350 0.000 0.000 0.196 292 E C 1.841 178.423 176.600 -0.031 0.000 1.047 292 E CA 0.710 57.108 56.400 -0.003 0.000 0.869 292 E CB -0.079 29.636 29.700 0.025 0.000 0.836 292 E HN 0.350 nan 8.360 nan 0.000 0.520 293 V N -2.202 117.694 119.914 -0.031 0.000 3.621 293 V HA 0.209 4.329 4.120 0.000 0.000 0.285 293 V C 1.773 177.783 176.094 -0.141 0.000 1.346 293 V CA -0.134 62.102 62.300 -0.106 0.000 1.104 293 V CB -0.534 31.195 31.823 -0.155 0.000 0.913 293 V HN 0.203 nan 8.190 nan 0.000 0.432 294 I N 2.433 122.928 120.570 -0.126 0.000 2.118 294 I HA -0.177 3.993 4.170 0.000 0.000 0.241 294 I C 2.750 178.780 176.117 -0.145 0.000 1.070 294 I CA 2.266 63.477 61.300 -0.150 0.000 1.327 294 I CB -1.001 36.854 38.000 -0.242 0.000 1.034 294 I HN 0.466 nan 8.210 nan 0.000 0.405 295 G N 0.345 109.071 108.800 -0.123 0.000 2.418 295 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 295 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 295 G C 1.808 176.611 174.900 -0.162 0.000 1.158 295 G CA 0.680 45.715 45.100 -0.109 0.000 0.771 295 G HN 0.284 nan 8.290 nan 0.000 0.545 296 R N 0.125 120.534 120.500 -0.152 0.000 2.066 296 R HA -0.049 4.291 4.340 0.000 0.000 0.232 296 R C 2.279 178.457 176.300 -0.203 0.000 1.131 296 R CA 1.371 57.372 56.100 -0.164 0.000 0.955 296 R CB -0.127 30.075 30.300 -0.164 0.000 0.851 296 R HN 0.175 nan 8.270 nan 0.000 0.432 297 E N -0.228 119.835 120.200 -0.228 0.000 2.347 297 E HA -0.090 4.260 4.350 0.000 0.000 0.196 297 E C 1.762 178.265 176.600 -0.160 0.000 1.008 297 E CA 1.532 57.815 56.400 -0.195 0.000 0.852 297 E CB 0.176 29.726 29.700 -0.250 0.000 0.783 297 E HN 0.591 nan 8.360 nan 0.000 0.505 298 T N -1.617 112.769 114.554 -0.281 0.000 2.925 298 T HA -0.053 4.297 4.350 0.000 0.000 0.245 298 T C 2.121 176.356 174.700 -0.776 0.000 1.025 298 T CA 0.943 62.761 62.100 -0.471 0.000 1.149 298 T CB -0.442 68.115 68.868 -0.518 0.000 0.866 298 T HN 0.115 nan 8.240 nan 0.000 0.437 299 S N 1.821 117.014 115.700 -0.845 0.000 2.469 299 S HA -0.094 4.376 4.470 0.000 0.000 0.238 299 S C 2.091 176.511 174.600 -0.299 0.000 0.998 299 S CA 0.805 58.586 58.200 -0.698 0.000 0.957 299 S CB -0.722 62.313 63.200 -0.274 0.000 0.764 299 S HN 0.534 nan 8.310 nan 0.000 0.514 300 R N 1.994 122.353 120.500 -0.235 0.000 2.127 300 R HA -0.026 4.314 4.340 0.000 0.000 0.238 300 R C 0.965 177.198 176.300 -0.111 0.000 1.134 300 R CA 1.501 57.525 56.100 -0.126 0.000 0.975 300 R CB -0.300 29.955 30.300 -0.074 0.000 0.865 300 R HN 0.378 nan 8.270 nan 0.000 0.447 301 N N 0.745 119.379 118.700 -0.110 0.000 2.322 301 N HA -0.065 4.675 4.740 0.000 0.000 0.194 301 N C 0.853 176.380 175.510 0.027 0.000 1.126 301 N CA 0.220 53.267 53.050 -0.006 0.000 0.845 301 N CB 0.377 38.938 38.487 0.123 0.000 0.976 301 N HN 0.314 nan 8.380 nan 0.000 0.475 302 K N 1.554 121.949 120.400 -0.008 0.000 2.000 302 K HA -0.176 4.144 4.320 0.000 0.000 0.218 302 K C 1.200 177.830 176.600 0.050 0.000 1.053 302 K CA 1.409 57.741 56.287 0.075 0.000 0.946 302 K CB 0.201 32.755 32.500 0.091 0.000 0.723 302 K HN -0.017 nan 8.250 nan 0.000 0.446 303 E N 0.033 120.254 120.200 0.034 0.000 2.153 303 E HA -0.171 4.179 4.350 0.000 0.000 0.194 303 E C 1.923 178.583 176.600 0.099 0.000 0.988 303 E CA 1.131 57.561 56.400 0.050 0.000 0.811 303 E CB -0.230 29.480 29.700 0.017 0.000 0.746 303 E HN 0.490 nan 8.360 nan 0.000 0.466 304 A N 0.992 123.874 122.820 0.103 0.000 1.898 304 A HA -0.105 4.215 4.320 0.000 0.000 0.216 304 A C 2.596 180.317 177.584 0.229 0.000 1.181 304 A CA 1.141 53.284 52.037 0.177 0.000 0.620 304 A CB -0.597 18.583 19.000 0.300 0.000 0.819 304 A HN 0.137 nan 8.150 nan 0.000 0.442 305 V N 0.113 120.142 119.914 0.191 0.000 2.490 305 V HA -0.226 3.894 4.120 0.000 0.000 0.250 305 V C 2.487 178.752 176.094 0.285 0.000 1.061 305 V CA 1.860 64.296 62.300 0.228 0.000 1.064 305 V CB -0.576 31.269 31.823 0.036 0.000 0.670 305 V HN 0.565 nan 8.190 nan 0.000 0.461 306 L N -1.817 119.516 121.223 0.184 0.000 2.131 306 L HA -0.128 4.212 4.340 0.000 0.000 0.206 306 L C 2.401 179.403 176.870 0.221 0.000 1.087 306 L CA 1.485 56.442 54.840 0.194 0.000 0.767 306 L CB -0.634 41.482 42.059 0.095 0.000 0.917 306 L HN 0.371 nan 8.230 nan 0.000 0.441 307 Y N 1.181 121.534 120.300 0.089 0.000 2.097 307 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 307 Y C 2.551 178.482 175.900 0.052 0.000 1.152 307 Y CA 2.183 60.311 58.100 0.046 0.000 1.136 307 Y CB -0.278 38.186 38.460 0.007 0.000 0.975 307 Y HN 0.031 nan 8.280 nan 0.000 0.498 308 V N -1.104 118.917 119.914 0.178 0.000 2.407 308 V HA -0.167 3.953 4.120 0.000 0.000 0.248 308 V C 2.339 178.460 176.094 0.044 0.000 1.055 308 V CA 1.661 64.005 62.300 0.074 0.000 1.049 308 V CB -1.898 30.009 31.823 0.141 0.000 0.662 308 V HN 0.432 nan 8.190 nan 0.000 0.455 309 A N 0.074 122.994 122.820 0.167 0.000 1.902 309 A HA -0.206 4.114 4.320 0.000 0.000 0.217 309 A C 2.303 179.912 177.584 0.041 0.000 1.181 309 A CA 1.901 54.028 52.037 0.151 0.000 0.623 309 A CB -0.656 18.552 19.000 0.347 0.000 0.818 309 A HN 0.652 nan 8.150 nan 0.000 0.443 310 E N -0.249 119.957 120.200 0.010 0.000 2.051 310 E HA -0.160 4.190 4.350 0.000 0.000 0.192 310 E C 1.145 177.655 176.600 -0.149 0.000 0.991 310 E CA 1.071 57.436 56.400 -0.059 0.000 0.799 310 E CB 0.025 29.678 29.700 -0.078 0.000 0.748 310 E HN 0.323 nan 8.360 nan 0.000 0.449 311 K N -0.092 120.144 120.400 -0.273 0.000 2.505 311 K HA 0.084 4.404 4.320 0.000 0.000 0.192 311 K C 1.434 177.938 176.600 -0.160 0.000 1.025 311 K CA 0.472 56.589 56.287 -0.285 0.000 1.086 311 K CB 0.412 32.625 32.500 -0.478 0.000 0.840 311 K HN 0.084 nan 8.250 nan 0.000 0.514 312 A N 1.616 124.384 122.820 -0.088 0.000 2.070 312 A HA -0.211 4.109 4.320 0.000 0.000 0.220 312 A C 1.927 179.496 177.584 -0.026 0.000 1.159 312 A CA 1.669 53.685 52.037 -0.034 0.000 0.656 312 A CB -0.290 18.700 19.000 -0.017 0.000 0.800 312 A HN 0.250 nan 8.150 nan 0.000 0.453 313 D N -0.692 119.684 120.400 -0.041 0.000 2.120 313 D HA -0.151 4.489 4.640 0.000 0.000 0.191 313 D C 0.632 176.930 176.300 -0.003 0.000 0.994 313 D CA 1.742 55.729 54.000 -0.022 0.000 0.838 313 D CB -0.173 40.608 40.800 -0.032 0.000 0.976 313 D HN 0.352 nan 8.370 nan 0.000 0.447 314 c N 0.396 118.985 118.600 -0.019 0.000 3.078 314 c HA 0.433 5.003 4.570 0.000 0.000 0.320 314 c C -1.884 172.168 174.090 -0.064 0.000 1.039 314 c CA -1.419 54.925 56.329 0.025 0.000 1.386 314 c CB 0.551 43.091 42.510 0.049 0.000 1.836 314 c HN 0.117 nan 8.230 nan 0.000 0.514 315 P HA -0.134 nan 4.420 nan 0.000 0.216 315 P C 0.849 177.837 177.300 -0.520 0.000 1.150 315 P CA 1.626 64.442 63.100 -0.473 0.000 0.843 315 P CB -0.051 31.154 31.700 -0.824 0.000 0.787 316 Y N 0.348 120.525 120.300 -0.206 0.000 2.384 316 Y HA -0.192 4.358 4.550 0.000 0.000 0.289 316 Y C 2.638 178.470 175.900 -0.113 0.000 1.152 316 Y CA 1.561 59.572 58.100 -0.147 0.000 1.258 316 Y CB -1.492 36.931 38.460 -0.061 0.000 0.979 316 Y HN 0.089 nan 8.280 nan 0.000 0.549 317 S N -0.130 115.574 115.700 0.007 0.000 2.402 317 S HA -0.227 4.243 4.470 0.000 0.000 0.233 317 S C 2.136 176.713 174.600 -0.038 0.000 1.030 317 S CA 1.366 59.559 58.200 -0.012 0.000 1.003 317 S CB -1.473 61.706 63.200 -0.036 0.000 0.813 317 S HN 0.435 nan 8.310 nan 0.000 0.477 318 V N 1.409 121.269 119.914 -0.091 0.000 2.720 318 V HA 0.063 4.183 4.120 0.000 0.000 0.256 318 V C 1.957 178.026 176.094 -0.041 0.000 1.082 318 V CA 1.515 63.774 62.300 -0.067 0.000 1.101 318 V CB -1.165 30.609 31.823 -0.081 0.000 0.693 318 V HN 0.802 nan 8.190 nan 0.000 0.479 319 I N -2.518 118.034 120.570 -0.030 0.000 3.928 319 I HA 0.688 4.858 4.170 0.000 0.000 0.335 319 I C 1.477 177.607 176.117 0.021 0.000 1.325 319 I CA 0.440 61.741 61.300 0.002 0.000 1.107 319 I CB -0.052 37.960 38.000 0.021 0.000 1.014 319 I HN 0.377 nan 8.210 nan 0.000 0.400 320 G N 1.771 110.582 108.800 0.018 0.000 2.176 320 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 320 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 320 G C 0.304 175.221 174.900 0.027 0.000 0.979 320 G CA 0.408 45.520 45.100 0.019 0.000 0.641 320 G HN 0.525 nan 8.290 nan 0.000 0.530 321 K N 0.274 120.703 120.400 0.048 0.000 2.155 321 K HA 0.703 5.023 4.320 0.000 0.000 0.237 321 K C 0.633 177.260 176.600 0.045 0.000 1.040 321 K CA 0.343 56.656 56.287 0.045 0.000 0.912 321 K CB 0.991 33.531 32.500 0.066 0.000 1.137 321 K HN 0.270 nan 8.250 nan 0.000 0.498 322 S N -0.761 114.943 115.700 0.008 0.000 2.745 322 S HA 0.569 5.039 4.470 0.000 0.000 0.306 322 S C -0.896 173.688 174.600 -0.027 0.000 1.137 322 S CA -0.950 57.255 58.200 0.008 0.000 0.900 322 S CB 0.930 64.127 63.200 -0.004 0.000 1.176 322 S HN 0.657 nan 8.310 nan 0.000 0.520 323 c N 0.000 118.600 118.600 -0.000 0.000 2.653 323 c HA 0.000 4.570 4.570 0.000 0.000 0.325 323 c CA 0.000 56.324 56.329 -0.009 0.000 1.963 323 c CB 0.000 42.545 42.510 0.059 0.000 2.134 323 c HN 0.000 nan 8.230 nan 0.000 0.568