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 2wab_1_A DATA FIRST_RESID 8 DATA SEQUENCE NPGILYNGRF DFSDPNGPKC AWSGSNVELN FYGTEASVTI KSGGENWFQA DATA SEQUENCE IVDGNPLPPF SVNATTSTVK LVSGLAEGAH HLVLWKRTEA SLGEVQFLGF DATA SEQUENCE DFGSGKLLAA PKPLERKIEF IGDAITCAYG NEGTSKEQSF TPKNENSYMS DATA SEQUENCE YAAITARNLN ASANMIAWSG IGLTMNYGGA PGPLIMDRYP YTLPYSGVRW DATA SEQUENCE DFSKYVPQVV VINLGTNDFS TSFADKTKFV TAYKNLISEV RRNYPDAHIF DATA SEQUENCE CCVGPMLWGT GLDLCRSYVT EVVNDCNRSG DLKVYFVEFP QQDGSTGYGE DATA SEQUENCE DWHPSIATHQ LMAERLTAEI KNKLGWL 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.505 175.510 -0.008 0.000 1.280 8 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 8 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 9 P HA 0.417 nan 4.420 nan 0.000 0.271 9 P C -0.181 177.125 177.300 0.009 0.000 1.216 9 P CA 0.660 63.759 63.100 -0.002 0.000 0.776 9 P CB 1.441 33.148 31.700 0.012 0.000 0.881 10 G N 0.749 109.547 108.800 -0.004 0.000 2.488 10 G HA2 0.600 4.561 3.960 0.002 0.000 0.301 10 G HA3 0.600 4.561 3.960 0.002 0.000 0.301 10 G C -1.883 172.991 174.900 -0.043 0.000 1.339 10 G CA -0.679 44.424 45.100 0.005 0.000 0.803 10 G HN 0.439 nan 8.290 nan 0.000 0.482 11 I N -0.032 120.497 120.570 -0.068 0.000 2.647 11 I HA 0.435 4.606 4.170 0.002 0.000 0.295 11 I C -1.209 174.703 176.117 -0.343 0.000 1.078 11 I CA -0.897 60.243 61.300 -0.266 0.000 1.048 11 I CB 2.354 40.139 38.000 -0.358 0.000 1.239 11 I HN 0.413 nan 8.210 nan 0.000 0.421 12 L N 6.445 127.426 121.223 -0.403 0.000 2.282 12 L HA 0.440 4.781 4.340 0.002 0.000 0.288 12 L C -1.496 175.066 176.870 -0.513 0.000 1.033 12 L CA -0.044 54.630 54.840 -0.277 0.000 0.807 12 L CB 0.536 42.531 42.059 -0.107 0.000 1.209 12 L HN 0.286 nan 8.230 nan 0.000 0.423 13 Y N 4.325 124.535 120.300 -0.150 0.000 2.417 13 Y HA 0.437 4.988 4.550 0.002 0.000 0.336 13 Y C 0.102 175.913 175.900 -0.148 0.000 0.961 13 Y CA -0.638 57.173 58.100 -0.482 0.000 1.215 13 Y CB 0.547 38.450 38.460 -0.928 0.000 1.120 13 Y HN 0.525 nan 8.280 nan 0.000 0.499 14 N N 3.369 122.160 118.700 0.152 0.000 2.462 14 N HA 0.565 5.306 4.740 0.002 0.000 0.242 14 N C 0.278 176.029 175.510 0.401 0.000 1.010 14 N CA 0.071 53.276 53.050 0.259 0.000 0.939 14 N CB 1.502 40.102 38.487 0.187 0.000 1.127 14 N HN 0.972 nan 8.380 nan 0.000 0.509 15 G N 1.171 110.158 108.800 0.312 0.000 2.340 15 G HA2 -0.022 3.939 3.960 0.002 0.000 0.282 15 G HA3 -0.022 3.939 3.960 0.002 0.000 0.282 15 G C -1.366 173.523 174.900 -0.019 0.000 1.312 15 G CA -1.033 44.096 45.100 0.048 0.000 0.942 15 G HN 0.425 nan 8.290 nan 0.000 0.495 16 R N -0.079 120.184 120.500 -0.396 0.000 2.205 16 R HA 0.543 4.884 4.340 0.002 0.000 0.342 16 R C -1.052 175.114 176.300 -0.223 0.000 1.058 16 R CA -0.013 55.712 56.100 -0.624 0.000 0.904 16 R CB 0.366 30.073 30.300 -0.989 0.000 1.089 16 R HN 0.266 nan 8.270 nan 0.000 0.471 17 F N 0.550 120.531 119.950 0.051 0.000 2.522 17 F HA 0.192 4.720 4.527 0.002 0.000 0.324 17 F C 0.344 176.026 175.800 -0.197 0.000 1.077 17 F CA -0.962 56.934 58.000 -0.173 0.000 0.944 17 F CB 1.907 40.631 39.000 -0.460 0.000 1.175 17 F HN 0.357 nan 8.300 nan 0.000 0.468 18 D N 1.520 121.835 120.400 -0.141 0.000 2.303 18 D HA 0.295 4.936 4.640 0.002 0.000 0.236 18 D C -0.575 175.557 176.300 -0.280 0.000 1.068 18 D CA -0.219 53.738 54.000 -0.073 0.000 0.830 18 D CB 0.600 41.399 40.800 -0.001 0.000 1.109 18 D HN 0.305 nan 8.370 nan 0.000 0.496 19 F N 1.980 121.991 119.950 0.102 0.000 2.684 19 F HA 0.195 4.723 4.527 0.002 0.000 0.298 19 F C 2.091 177.916 175.800 0.041 0.000 1.120 19 F CA -0.350 57.677 58.000 0.044 0.000 1.332 19 F CB 0.282 39.290 39.000 0.014 0.000 0.986 19 F HN 0.291 nan 8.300 nan 0.000 0.524 20 S N -0.936 114.857 115.700 0.155 0.000 2.399 20 S HA -0.167 4.304 4.470 0.002 0.000 0.231 20 S C 0.779 175.432 174.600 0.088 0.000 1.022 20 S CA 1.066 59.334 58.200 0.112 0.000 0.983 20 S CB -0.185 63.064 63.200 0.082 0.000 0.803 20 S HN 0.304 nan 8.310 nan 0.000 0.480 21 D N 1.240 121.685 120.400 0.075 0.000 2.359 21 D HA 0.225 4.866 4.640 0.002 0.000 0.230 21 D C -1.923 174.421 176.300 0.073 0.000 1.118 21 D CA -2.468 51.567 54.000 0.058 0.000 0.844 21 D CB 1.438 42.259 40.800 0.034 0.000 1.059 21 D HN -0.005 nan 8.370 nan 0.000 0.493 22 P HA -0.076 nan 4.420 nan 0.000 0.223 22 P C 0.572 177.914 177.300 0.070 0.000 1.144 22 P CA 0.814 63.959 63.100 0.075 0.000 0.783 22 P CB 0.168 31.903 31.700 0.058 0.000 0.771 23 N N -0.652 118.080 118.700 0.054 0.000 2.453 23 N HA 0.090 4.831 4.740 0.002 0.000 0.183 23 N C 0.712 176.257 175.510 0.059 0.000 1.041 23 N CA 0.587 53.664 53.050 0.045 0.000 0.900 23 N CB -0.012 38.489 38.487 0.023 0.000 0.961 23 N HN 0.180 nan 8.380 nan 0.000 0.443 24 G N 0.082 108.925 108.800 0.073 0.000 2.368 24 G HA2 0.086 4.047 3.960 0.002 0.000 0.301 24 G HA3 0.086 4.047 3.960 0.002 0.000 0.301 24 G C -3.268 171.675 174.900 0.071 0.000 1.640 24 G CA -1.068 44.092 45.100 0.100 0.000 0.941 24 G HN -0.260 nan 8.290 nan 0.000 0.695 25 P HA 0.302 nan 4.420 nan 0.000 0.269 25 P C -0.436 176.899 177.300 0.058 0.000 1.209 25 P CA 0.142 63.169 63.100 -0.122 0.000 0.776 25 P CB 0.653 32.069 31.700 -0.473 0.000 0.876 26 K N 1.295 121.678 120.400 -0.028 0.000 2.318 26 K HA 0.705 5.027 4.320 0.002 0.000 0.249 26 K C -0.535 175.977 176.600 -0.147 0.000 0.942 26 K CA -0.611 55.645 56.287 -0.052 0.000 0.808 26 K CB 1.482 33.934 32.500 -0.081 0.000 1.189 26 K HN 0.665 nan 8.250 nan 0.000 0.428 27 C N -1.913 117.233 119.300 -0.257 0.000 3.336 27 C HA 0.907 5.368 4.460 0.002 0.000 0.339 27 C C 0.308 175.076 174.990 -0.370 0.000 1.468 27 C CA -0.261 58.470 59.018 -0.478 0.000 1.287 27 C CB 0.915 28.076 27.740 -0.965 0.000 1.682 27 C HN 0.870 nan 8.230 nan 0.000 0.451 28 A N -1.600 120.959 122.820 -0.436 0.000 1.827 28 A HA 0.440 4.761 4.320 0.002 0.000 0.196 28 A C -0.138 177.163 177.584 -0.473 0.000 1.833 28 A CA -0.193 51.556 52.037 -0.480 0.000 1.363 28 A CB -0.538 18.081 19.000 -0.636 0.000 1.439 28 A HN 0.897 nan 8.150 nan 0.000 0.391 29 W N 2.336 123.470 121.300 -0.278 0.000 2.158 29 W HA 0.463 5.124 4.660 0.002 0.000 0.339 29 W C 0.709 177.072 176.519 -0.260 0.000 1.294 29 W CA 0.208 57.410 57.345 -0.238 0.000 1.231 29 W CB 0.389 29.715 29.460 -0.224 0.000 1.143 29 W HN 0.172 nan 8.180 nan 0.000 0.571 30 S N 1.890 117.635 115.700 0.075 0.000 2.599 30 S HA 0.212 4.683 4.470 0.002 0.000 0.303 30 S C 1.185 175.686 174.600 -0.164 0.000 1.267 30 S CA 1.334 59.512 58.200 -0.036 0.000 1.055 30 S CB -0.042 63.184 63.200 0.042 0.000 0.790 30 S HN 1.112 nan 8.310 nan 0.000 0.500 31 G N 2.789 111.348 108.800 -0.401 0.000 2.184 31 G HA2 -0.298 3.663 3.960 0.002 0.000 0.264 31 G HA3 -0.298 3.663 3.960 0.002 0.000 0.264 31 G C 0.228 174.534 174.900 -0.990 0.000 0.975 31 G CA 0.238 44.711 45.100 -1.045 0.000 0.642 31 G HN 0.784 nan 8.290 nan 0.000 0.536 32 S N 0.627 116.036 115.700 -0.485 0.000 2.558 32 S HA 0.412 4.883 4.470 0.002 0.000 0.293 32 S C 0.409 174.934 174.600 -0.125 0.000 1.292 32 S CA 0.793 58.845 58.200 -0.247 0.000 1.063 32 S CB 0.571 63.600 63.200 -0.284 0.000 0.831 32 S HN 1.212 nan 8.310 nan 0.000 0.499 33 N N -0.318 118.475 118.700 0.154 0.000 2.396 33 N HA 0.565 5.306 4.740 0.002 0.000 0.275 33 N C -1.783 173.840 175.510 0.187 0.000 1.218 33 N CA -0.965 52.190 53.050 0.175 0.000 0.812 33 N CB 1.066 39.635 38.487 0.137 0.000 1.592 33 N HN 0.236 nan 8.380 nan 0.000 0.480 34 V N 0.140 120.069 119.914 0.026 0.000 2.459 34 V HA 0.507 4.628 4.120 0.002 0.000 0.295 34 V C -0.383 175.610 176.094 -0.169 0.000 1.029 34 V CA -0.505 61.658 62.300 -0.228 0.000 0.874 34 V CB 1.119 32.714 31.823 -0.381 0.000 0.985 34 V HN 0.856 nan 8.190 nan 0.000 0.438 35 E N 4.874 124.923 120.200 -0.252 0.000 2.224 35 E HA 0.746 5.097 4.350 0.002 0.000 0.265 35 E C -1.641 174.813 176.600 -0.243 0.000 0.878 35 E CA -0.656 55.635 56.400 -0.183 0.000 0.759 35 E CB 1.899 31.578 29.700 -0.036 0.000 1.164 35 E HN 0.628 nan 8.360 nan 0.000 0.414 36 L N 1.457 122.534 121.223 -0.244 0.000 2.671 36 L HA 0.647 4.988 4.340 0.002 0.000 0.259 36 L C -1.500 175.314 176.870 -0.092 0.000 1.021 36 L CA -0.959 53.766 54.840 -0.192 0.000 0.871 36 L CB 1.654 43.529 42.059 -0.306 0.000 1.472 36 L HN 0.307 nan 8.230 nan 0.000 0.410 37 N N 0.824 119.491 118.700 -0.055 0.000 2.361 37 N HA 0.771 5.512 4.740 0.002 0.000 0.302 37 N C -1.460 173.990 175.510 -0.100 0.000 1.074 37 N CA -0.096 52.924 53.050 -0.049 0.000 0.850 37 N CB 2.261 40.723 38.487 -0.042 0.000 1.228 37 N HN 0.748 nan 8.380 nan 0.000 0.491 38 F N -0.528 119.253 119.950 -0.282 0.000 2.613 38 F HA 0.540 5.068 4.527 0.002 0.000 0.310 38 F C -1.464 174.211 175.800 -0.210 0.000 1.085 38 F CA -1.271 56.436 58.000 -0.488 0.000 0.945 38 F CB 1.082 39.432 39.000 -1.083 0.000 1.298 38 F HN 0.325 nan 8.300 nan 0.000 0.455 39 Y N 1.886 122.096 120.300 -0.151 0.000 2.330 39 Y HA 0.739 5.290 4.550 0.002 0.000 0.336 39 Y C 0.180 176.165 175.900 0.143 0.000 1.036 39 Y CA 0.494 58.530 58.100 -0.106 0.000 1.125 39 Y CB 1.275 39.682 38.460 -0.088 0.000 1.194 39 Y HN 1.188 nan 8.280 nan 0.000 0.469 40 G N 2.372 110.964 108.800 -0.347 0.000 2.291 40 G HA2 0.051 4.012 3.960 0.002 0.000 0.249 40 G HA3 0.051 4.012 3.960 0.002 0.000 0.249 40 G C -0.046 174.933 174.900 0.132 0.000 1.340 40 G CA -0.038 45.063 45.100 0.001 0.000 1.017 40 G HN 0.985 nan 8.290 nan 0.000 0.470 41 T N -2.153 112.527 114.554 0.211 0.000 3.016 41 T HA 0.554 4.905 4.350 0.002 0.000 0.271 41 T C 0.338 175.121 174.700 0.138 0.000 0.968 41 T CA 1.200 63.377 62.100 0.128 0.000 0.891 41 T CB 0.235 69.142 68.868 0.065 0.000 1.149 41 T HN 1.265 nan 8.240 nan 0.000 0.524 42 E N 0.199 120.537 120.200 0.230 0.000 2.445 42 E HA 0.748 5.099 4.350 0.002 0.000 0.279 42 E C -1.752 174.801 176.600 -0.079 0.000 1.018 42 E CA -1.644 54.807 56.400 0.086 0.000 0.816 42 E CB 1.540 31.253 29.700 0.022 0.000 1.356 42 E HN 0.254 nan 8.360 nan 0.000 0.462 43 A N 0.847 123.552 122.820 -0.192 0.000 2.547 43 A HA 0.696 5.017 4.320 0.002 0.000 0.297 43 A C -1.214 176.232 177.584 -0.230 0.000 1.056 43 A CA -0.627 51.214 52.037 -0.326 0.000 0.688 43 A CB 2.112 20.775 19.000 -0.562 0.000 1.282 43 A HN 0.445 nan 8.150 nan 0.000 0.400 44 S N -0.470 115.056 115.700 -0.290 0.000 2.599 44 S HA 0.847 5.318 4.470 0.002 0.000 0.287 44 S C -1.074 173.339 174.600 -0.312 0.000 1.105 44 S CA -0.602 57.444 58.200 -0.257 0.000 0.899 44 S CB 1.916 64.971 63.200 -0.242 0.000 1.100 44 S HN 1.675 nan 8.310 nan 0.000 0.482 45 V N 1.254 120.955 119.914 -0.355 0.000 3.049 45 V HA 0.734 4.855 4.120 0.002 0.000 0.309 45 V C -1.283 174.588 176.094 -0.372 0.000 1.148 45 V CA -0.243 61.731 62.300 -0.543 0.000 0.990 45 V CB 2.509 33.901 31.823 -0.718 0.000 1.039 45 V HN 0.924 nan 8.190 nan 0.000 0.430 46 T N 6.577 120.927 114.554 -0.341 0.000 2.807 46 T HA 0.707 5.058 4.350 0.002 0.000 0.279 46 T C -0.669 173.901 174.700 -0.215 0.000 0.993 46 T CA -0.085 61.876 62.100 -0.232 0.000 0.970 46 T CB 0.983 69.746 68.868 -0.175 0.000 0.950 46 T HN 0.515 nan 8.240 nan 0.000 0.441 47 I N 2.579 123.016 120.570 -0.222 0.000 2.582 47 I HA 0.467 4.638 4.170 0.002 0.000 0.292 47 I C -0.301 175.686 176.117 -0.217 0.000 1.066 47 I CA -0.931 60.195 61.300 -0.290 0.000 1.053 47 I CB 2.396 40.146 38.000 -0.416 0.000 1.241 47 I HN 0.362 nan 8.210 nan 0.000 0.421 48 K N 4.444 124.712 120.400 -0.219 0.000 2.244 48 K HA 0.638 4.959 4.320 0.002 0.000 0.260 48 K C -1.129 175.386 176.600 -0.141 0.000 0.951 48 K CA -0.270 55.929 56.287 -0.148 0.000 0.826 48 K CB 1.833 34.263 32.500 -0.118 0.000 1.108 48 K HN 0.583 nan 8.250 nan 0.000 0.433 49 S N 2.270 117.920 115.700 -0.084 0.000 2.521 49 S HA 0.445 4.916 4.470 0.002 0.000 0.295 49 S C 0.644 175.214 174.600 -0.050 0.000 1.098 49 S CA -0.493 57.677 58.200 -0.050 0.000 0.999 49 S CB 1.489 64.704 63.200 0.025 0.000 1.034 49 S HN 0.802 nan 8.310 nan 0.000 0.483 50 G N 2.478 111.248 108.800 -0.050 0.000 2.572 50 G HA2 0.459 4.420 3.960 0.002 0.000 0.216 50 G HA3 0.459 4.420 3.960 0.002 0.000 0.216 50 G C 0.631 175.510 174.900 -0.035 0.000 1.133 50 G CA 0.448 45.523 45.100 -0.041 0.000 0.791 50 G HN 1.071 nan 8.290 nan 0.000 0.538 51 G N -0.903 107.877 108.800 -0.033 0.000 2.846 51 G HA2 0.442 4.403 3.960 0.002 0.000 0.299 51 G HA3 0.442 4.403 3.960 0.002 0.000 0.299 51 G C -1.215 173.668 174.900 -0.029 0.000 1.242 51 G CA -0.608 44.477 45.100 -0.025 0.000 0.800 51 G HN 0.034 nan 8.290 nan 0.000 0.538 52 E N 1.313 121.509 120.200 -0.007 0.000 1.814 52 E HA 0.144 4.496 4.350 0.002 0.000 0.264 52 E C -0.540 176.055 176.600 -0.009 0.000 1.179 52 E CA -0.273 56.127 56.400 0.000 0.000 0.972 52 E CB -0.308 29.440 29.700 0.080 0.000 1.077 52 E HN 0.256 nan 8.360 nan 0.000 0.417 53 N N 3.072 121.696 118.700 -0.127 0.000 2.443 53 N HA 0.256 4.997 4.740 0.002 0.000 0.295 53 N C -1.194 174.017 175.510 -0.499 0.000 1.076 53 N CA -0.193 52.686 53.050 -0.285 0.000 0.919 53 N CB 0.839 39.096 38.487 -0.384 0.000 1.176 53 N HN 0.319 nan 8.380 nan 0.000 0.487 54 W N 1.297 122.194 121.300 -0.671 0.000 2.689 54 W HA 0.540 5.201 4.660 0.002 0.000 0.340 54 W C -0.596 175.347 176.519 -0.960 0.000 1.060 54 W CA -0.393 56.593 57.345 -0.598 0.000 1.218 54 W CB 0.948 30.215 29.460 -0.322 0.000 1.410 54 W HN 0.324 nan 8.180 nan 0.000 0.528 55 F N 1.000 120.781 119.950 -0.282 0.000 2.603 55 F HA 0.502 5.030 4.527 0.002 0.000 0.317 55 F C -0.235 175.415 175.800 -0.249 0.000 1.066 55 F CA -1.255 56.534 58.000 -0.351 0.000 0.941 55 F CB 2.151 40.692 39.000 -0.765 0.000 1.291 55 F HN 0.155 nan 8.300 nan 0.000 0.472 56 Q N 1.316 121.228 119.800 0.187 0.000 2.331 56 Q HA 0.777 5.118 4.340 0.002 0.000 0.272 56 Q C -1.697 174.431 176.000 0.213 0.000 1.062 56 Q CA -0.938 54.954 55.803 0.150 0.000 0.806 56 Q CB 2.307 31.032 28.738 -0.021 0.000 1.312 56 Q HN 0.887 nan 8.270 nan 0.000 0.431 57 A N 3.943 126.910 122.820 0.245 0.000 2.328 57 A HA 0.599 4.920 4.320 0.002 0.000 0.284 57 A C -0.853 176.768 177.584 0.062 0.000 1.160 57 A CA -0.395 51.759 52.037 0.195 0.000 0.818 57 A CB 0.170 19.307 19.000 0.228 0.000 1.087 57 A HN 0.630 nan 8.150 nan 0.000 0.504 58 I N 2.831 123.422 120.570 0.035 0.000 2.354 58 I HA 0.364 4.535 4.170 0.002 0.000 0.286 58 I C -0.488 175.666 176.117 0.062 0.000 1.007 58 I CA -0.158 61.140 61.300 -0.003 0.000 1.167 58 I CB 1.788 39.758 38.000 -0.050 0.000 1.320 58 I HN 0.262 nan 8.210 nan 0.000 0.458 59 V N 5.372 125.329 119.914 0.072 0.000 2.444 59 V HA 0.339 4.460 4.120 0.002 0.000 0.294 59 V C -0.352 175.803 176.094 0.101 0.000 1.022 59 V CA -0.727 61.633 62.300 0.100 0.000 0.850 59 V CB 1.507 33.391 31.823 0.102 0.000 0.992 59 V HN 0.804 nan 8.190 nan 0.000 0.426 60 D N 4.347 124.835 120.400 0.147 0.000 2.701 60 D HA -0.212 4.429 4.640 0.002 0.000 0.235 60 D C 1.349 177.714 176.300 0.108 0.000 1.155 60 D CA 1.721 55.804 54.000 0.138 0.000 0.649 60 D CB -1.086 39.782 40.800 0.113 0.000 1.050 60 D HN 1.422 nan 8.370 nan 0.000 0.425 61 G N -0.590 108.292 108.800 0.136 0.000 2.179 61 G HA2 -0.367 3.594 3.960 0.002 0.000 0.260 61 G HA3 -0.367 3.594 3.960 0.002 0.000 0.260 61 G C 0.108 175.047 174.900 0.065 0.000 0.977 61 G CA 0.262 45.423 45.100 0.101 0.000 0.641 61 G HN 0.533 nan 8.290 nan 0.000 0.533 62 N N 2.222 120.953 118.700 0.051 0.000 2.439 62 N HA 0.528 5.269 4.740 0.002 0.000 0.249 62 N C -2.842 172.667 175.510 -0.001 0.000 1.003 62 N CA -1.385 51.679 53.050 0.024 0.000 0.942 62 N CB 1.620 40.121 38.487 0.023 0.000 1.115 62 N HN 0.092 nan 8.380 nan 0.000 0.505 63 P HA 0.106 nan 4.420 nan 0.000 0.276 63 P C -0.588 176.688 177.300 -0.040 0.000 1.235 63 P CA 0.047 63.086 63.100 -0.102 0.000 0.772 63 P CB 0.799 32.392 31.700 -0.177 0.000 0.871 64 L N 5.256 126.474 121.223 -0.010 0.000 2.358 64 L HA 0.528 4.869 4.340 0.002 0.000 0.268 64 L C -2.092 174.818 176.870 0.067 0.000 1.032 64 L CA -2.708 52.156 54.840 0.039 0.000 0.805 64 L CB 0.853 42.955 42.059 0.070 0.000 1.253 64 L HN 0.144 nan 8.230 nan 0.000 0.452 65 P HA 0.057 nan 4.420 nan 0.000 0.265 65 P C -2.382 175.050 177.300 0.220 0.000 1.193 65 P CA -0.566 62.606 63.100 0.120 0.000 0.765 65 P CB -0.172 31.595 31.700 0.113 0.000 0.823 66 P HA 0.214 nan 4.420 nan 0.000 0.272 66 P C -0.895 176.711 177.300 0.510 0.000 1.240 66 P CA 0.110 63.404 63.100 0.323 0.000 0.791 66 P CB 0.394 32.257 31.700 0.272 0.000 0.978 67 F N -2.364 117.779 119.950 0.321 0.000 2.662 67 F HA 0.685 5.214 4.527 0.002 0.000 0.312 67 F C -0.854 174.693 175.800 -0.422 0.000 1.113 67 F CA -1.121 56.858 58.000 -0.035 0.000 0.951 67 F CB 1.020 40.006 39.000 -0.023 0.000 1.344 67 F HN 0.359 nan 8.300 nan 0.000 0.462 68 S N 0.508 115.745 115.700 -0.772 0.000 2.607 68 S HA 0.892 5.363 4.470 0.002 0.000 0.303 68 S C -1.476 172.991 174.600 -0.220 0.000 1.086 68 S CA -0.765 56.853 58.200 -0.970 0.000 0.995 68 S CB 1.824 63.942 63.200 -1.804 0.000 1.084 68 S HN 0.827 nan 8.310 nan 0.000 0.507 69 V N 2.544 122.411 119.914 -0.079 0.000 2.447 69 V HA 0.500 4.621 4.120 0.002 0.000 0.292 69 V C -0.877 175.186 176.094 -0.051 0.000 1.021 69 V CA -0.664 61.641 62.300 0.007 0.000 0.850 69 V CB 1.254 33.141 31.823 0.107 0.000 1.005 69 V HN 0.957 nan 8.190 nan 0.000 0.426 70 N N 3.967 122.617 118.700 -0.082 0.000 2.564 70 N HA 0.547 5.288 4.740 0.002 0.000 0.248 70 N C 0.357 175.838 175.510 -0.047 0.000 0.986 70 N CA 0.362 53.370 53.050 -0.070 0.000 0.921 70 N CB 1.339 39.781 38.487 -0.075 0.000 1.136 70 N HN 1.064 nan 8.380 nan 0.000 0.509 71 A N 1.821 124.617 122.820 -0.041 0.000 2.687 71 A HA -0.125 4.196 4.320 0.002 0.000 0.299 71 A C 0.343 177.902 177.584 -0.042 0.000 1.497 71 A CA 1.569 53.582 52.037 -0.039 0.000 0.751 71 A CB -2.038 16.942 19.000 -0.033 0.000 1.048 71 A HN 0.776 nan 8.150 nan 0.000 0.464 72 T N -1.384 113.141 114.554 -0.048 0.000 2.677 72 T HA 0.650 5.001 4.350 0.002 0.000 0.305 72 T C -0.651 174.011 174.700 -0.063 0.000 1.569 72 T CA 0.488 62.556 62.100 -0.052 0.000 0.984 72 T CB 1.542 70.379 68.868 -0.051 0.000 1.629 72 T HN 0.833 nan 8.240 nan 0.000 0.494 73 T N 2.318 116.831 114.554 -0.068 0.000 2.792 73 T HA 0.734 5.086 4.350 0.002 0.000 0.280 73 T C -0.989 173.658 174.700 -0.088 0.000 0.990 73 T CA -0.479 61.570 62.100 -0.084 0.000 0.960 73 T CB 1.295 70.115 68.868 -0.080 0.000 0.939 73 T HN 0.515 nan 8.240 nan 0.000 0.439 74 S N 1.618 117.255 115.700 -0.106 0.000 2.548 74 S HA 0.651 5.122 4.470 0.002 0.000 0.286 74 S C -0.384 174.127 174.600 -0.149 0.000 1.098 74 S CA -0.801 57.331 58.200 -0.114 0.000 0.930 74 S CB 1.931 65.070 63.200 -0.102 0.000 1.070 74 S HN 0.641 nan 8.310 nan 0.000 0.480 75 T N 2.164 116.625 114.554 -0.155 0.000 2.767 75 T HA 0.612 4.963 4.350 0.002 0.000 0.284 75 T C -0.720 173.845 174.700 -0.224 0.000 0.973 75 T CA -0.393 61.594 62.100 -0.188 0.000 0.996 75 T CB 0.911 69.684 68.868 -0.158 0.000 0.927 75 T HN 0.339 nan 8.240 nan 0.000 0.456 76 V N 3.604 123.341 119.914 -0.295 0.000 2.588 76 V HA 0.443 4.564 4.120 0.002 0.000 0.304 76 V C -0.019 175.863 176.094 -0.353 0.000 1.042 76 V CA -1.132 60.931 62.300 -0.396 0.000 0.877 76 V CB 2.116 33.509 31.823 -0.716 0.000 0.996 76 V HN 0.750 nan 8.190 nan 0.000 0.425 77 K N 3.759 123.983 120.400 -0.292 0.000 2.310 77 K HA 0.406 4.727 4.320 0.002 0.000 0.290 77 K C 0.657 177.116 176.600 -0.236 0.000 1.077 77 K CA -0.311 55.841 56.287 -0.224 0.000 0.922 77 K CB 0.583 32.988 32.500 -0.159 0.000 1.057 77 K HN 0.661 nan 8.250 nan 0.000 0.479 78 L N 3.313 124.419 121.223 -0.195 0.000 2.109 78 L HA 0.036 4.377 4.340 0.002 0.000 0.207 78 L C 0.758 177.601 176.870 -0.046 0.000 1.086 78 L CA 0.417 55.182 54.840 -0.124 0.000 0.760 78 L CB 0.048 42.105 42.059 -0.004 0.000 0.910 78 L HN 0.434 nan 8.230 nan 0.000 0.437 79 V N -1.336 118.553 119.914 -0.041 0.000 3.147 79 V HA 0.602 4.723 4.120 0.002 0.000 0.299 79 V C -1.395 174.688 176.094 -0.018 0.000 1.302 79 V CA -0.166 62.130 62.300 -0.007 0.000 1.015 79 V CB 2.506 34.356 31.823 0.045 0.000 1.086 79 V HN 0.306 nan 8.190 nan 0.000 0.437 80 S N 2.221 117.912 115.700 -0.016 0.000 2.636 80 S HA 0.755 5.226 4.470 0.002 0.000 0.268 80 S C 0.498 175.088 174.600 -0.017 0.000 1.159 80 S CA 0.104 58.297 58.200 -0.013 0.000 0.815 80 S CB 1.107 64.293 63.200 -0.023 0.000 1.130 80 S HN 2.660 nan 8.310 nan 0.000 0.471 81 G N 0.001 108.795 108.800 -0.010 0.000 2.153 81 G HA2 -0.209 3.752 3.960 0.002 0.000 0.252 81 G HA3 -0.209 3.752 3.960 0.002 0.000 0.252 81 G C -0.092 174.795 174.900 -0.022 0.000 0.994 81 G CA 0.489 45.583 45.100 -0.011 0.000 0.698 81 G HN 0.888 nan 8.290 nan 0.000 0.521 82 L N 0.365 121.560 121.223 -0.047 0.000 2.453 82 L HA 0.590 4.931 4.340 0.002 0.000 0.261 82 L C 1.436 178.300 176.870 -0.010 0.000 1.179 82 L CA -0.313 54.469 54.840 -0.096 0.000 0.813 82 L CB 0.680 42.517 42.059 -0.369 0.000 1.110 82 L HN 0.342 nan 8.230 nan 0.000 0.466 83 A N 1.787 124.628 122.820 0.035 0.000 2.540 83 A HA 0.007 4.328 4.320 0.002 0.000 0.239 83 A C 0.326 177.961 177.584 0.084 0.000 1.061 83 A CA -0.103 51.967 52.037 0.054 0.000 0.758 83 A CB -0.072 18.960 19.000 0.054 0.000 0.991 83 A HN 0.775 nan 8.150 nan 0.000 0.502 84 E N 1.381 121.583 120.200 0.004 0.000 2.351 84 E HA 0.398 4.749 4.350 0.002 0.000 0.266 84 E C 0.569 177.005 176.600 -0.273 0.000 1.031 84 E CA 0.804 57.143 56.400 -0.102 0.000 0.911 84 E CB 0.191 29.850 29.700 -0.068 0.000 0.986 84 E HN 0.955 nan 8.360 nan 0.000 0.446 85 G N 2.397 110.820 108.800 -0.627 0.000 2.335 85 G HA2 0.414 4.375 3.960 0.002 0.000 0.291 85 G HA3 0.414 4.375 3.960 0.002 0.000 0.291 85 G C -1.469 172.827 174.900 -1.007 0.000 1.261 85 G CA -0.317 44.343 45.100 -0.734 0.000 0.871 85 G HN 0.652 nan 8.290 nan 0.000 0.491 86 A N 0.016 122.442 122.820 -0.656 0.000 2.363 86 A HA 0.755 5.076 4.320 0.002 0.000 0.270 86 A C -0.330 176.684 177.584 -0.950 0.000 1.121 86 A CA -0.177 51.508 52.037 -0.587 0.000 0.800 86 A CB 0.200 19.059 19.000 -0.236 0.000 1.052 86 A HN 0.751 nan 8.150 nan 0.000 0.493 87 H N 0.680 119.390 119.070 -0.600 0.000 2.895 87 H HA 0.346 4.903 4.556 0.002 0.000 0.373 87 H C -1.171 173.935 175.328 -0.370 0.000 1.174 87 H CA -0.479 55.232 56.048 -0.562 0.000 1.144 87 H CB 1.660 30.870 29.762 -0.920 0.000 1.793 87 H HN 0.868 nan 8.280 nan 0.000 0.551 88 H N 2.280 121.300 119.070 -0.084 0.000 2.459 88 H HA 0.349 4.906 4.556 0.002 0.000 0.332 88 H C -1.307 174.077 175.328 0.093 0.000 1.094 88 H CA -0.822 55.219 56.048 -0.011 0.000 1.224 88 H CB 1.599 31.354 29.762 -0.012 0.000 1.449 88 H HN 0.345 nan 8.280 nan 0.000 0.484 89 L N 6.121 127.145 121.223 -0.331 0.000 2.381 89 L HA 0.388 4.729 4.340 0.002 0.000 0.274 89 L C -1.683 175.014 176.870 -0.288 0.000 0.988 89 L CA -0.557 54.199 54.840 -0.141 0.000 0.824 89 L CB 1.577 43.706 42.059 0.116 0.000 1.263 89 L HN 0.342 nan 8.230 nan 0.000 0.410 90 V N 5.846 125.694 119.914 -0.110 0.000 2.417 90 V HA 0.463 4.584 4.120 0.002 0.000 0.291 90 V C -0.580 175.616 176.094 0.169 0.000 1.024 90 V CA -0.519 61.810 62.300 0.048 0.000 0.861 90 V CB 1.511 33.445 31.823 0.185 0.000 0.985 90 V HN 0.674 nan 8.190 nan 0.000 0.436 91 L N 5.959 127.304 121.223 0.204 0.000 2.276 91 L HA 0.517 4.858 4.340 0.002 0.000 0.286 91 L C -0.944 176.173 176.870 0.411 0.000 1.024 91 L CA -0.131 54.893 54.840 0.308 0.000 0.826 91 L CB 0.893 43.129 42.059 0.295 0.000 1.211 91 L HN 0.766 nan 8.230 nan 0.000 0.422 92 W N 6.496 127.952 121.300 0.260 0.000 2.429 92 W HA 0.345 5.006 4.660 0.002 0.000 0.314 92 W C -0.593 176.100 176.519 0.289 0.000 1.062 92 W CA -0.954 56.550 57.345 0.264 0.000 1.211 92 W CB 1.527 31.108 29.460 0.202 0.000 1.305 92 W HN 0.589 nan 8.180 nan 0.000 0.476 93 K N 5.780 126.194 120.400 0.024 0.000 2.292 93 K HA 0.126 4.447 4.320 0.002 0.000 0.290 93 K C 1.148 177.669 176.600 -0.131 0.000 1.083 93 K CA -0.054 56.184 56.287 -0.081 0.000 0.918 93 K CB 0.747 33.196 32.500 -0.086 0.000 1.089 93 K HN 0.569 nan 8.250 nan 0.000 0.473 94 R N 0.908 121.417 120.500 0.013 0.000 2.073 94 R HA -0.039 4.302 4.340 0.002 0.000 0.229 94 R C 0.593 176.912 176.300 0.031 0.000 1.120 94 R CA 1.302 57.519 56.100 0.194 0.000 0.967 94 R CB -0.104 30.266 30.300 0.117 0.000 0.862 94 R HN 0.649 nan 8.270 nan 0.000 0.436 95 T N 0.167 114.656 114.554 -0.108 0.000 2.913 95 T HA 0.188 4.539 4.350 0.002 0.000 0.287 95 T C 0.146 174.767 174.700 -0.132 0.000 1.008 95 T CA -1.021 61.021 62.100 -0.096 0.000 1.067 95 T CB 1.643 70.451 68.868 -0.101 0.000 0.996 95 T HN 0.232 nan 8.240 nan 0.000 0.513 96 E N 1.197 121.324 120.200 -0.120 0.000 2.376 96 E HA 0.458 4.809 4.350 0.002 0.000 0.254 96 E C 1.430 177.811 176.600 -0.366 0.000 1.213 96 E CA -0.708 55.572 56.400 -0.200 0.000 0.945 96 E CB 0.540 30.113 29.700 -0.211 0.000 1.057 96 E HN 0.601 nan 8.360 nan 0.000 0.479 97 A N 1.364 123.873 122.820 -0.519 0.000 1.978 97 A HA -0.231 4.090 4.320 0.002 0.000 0.220 97 A C 2.246 179.320 177.584 -0.850 0.000 1.170 97 A CA 2.163 53.752 52.037 -0.746 0.000 0.636 97 A CB -1.126 17.249 19.000 -1.042 0.000 0.810 97 A HN 0.713 nan 8.150 nan 0.000 0.448 98 S N -0.540 114.493 115.700 -1.112 0.000 2.474 98 S HA 0.056 4.527 4.470 0.002 0.000 0.235 98 S C 1.426 175.912 174.600 -0.190 0.000 0.997 98 S CA 1.053 58.784 58.200 -0.782 0.000 0.949 98 S CB -0.469 62.156 63.200 -0.959 0.000 0.766 98 S HN 0.436 nan 8.310 nan 0.000 0.517 99 L N 1.418 122.506 121.223 -0.226 0.000 2.591 99 L HA 0.368 4.709 4.340 0.002 0.000 0.228 99 L C 1.165 178.002 176.870 -0.055 0.000 1.133 99 L CA 0.299 55.090 54.840 -0.082 0.000 0.880 99 L CB -0.454 41.568 42.059 -0.062 0.000 1.033 99 L HN 0.640 nan 8.230 nan 0.000 0.450 100 G N 0.003 108.771 108.800 -0.054 0.000 2.525 100 G HA2 -0.105 3.856 3.960 0.002 0.000 0.685 100 G HA3 -0.105 3.856 3.960 0.002 0.000 0.685 100 G C -0.813 174.028 174.900 -0.100 0.000 1.285 100 G CA -0.977 44.121 45.100 -0.003 0.000 0.849 100 G HN 0.091 nan 8.290 nan 0.000 0.653 101 E N -1.086 119.074 120.200 -0.067 0.000 2.392 101 E HA 0.510 4.861 4.350 0.002 0.000 0.259 101 E C -0.074 176.446 176.600 -0.134 0.000 1.108 101 E CA -0.474 55.845 56.400 -0.134 0.000 0.916 101 E CB 1.804 31.445 29.700 -0.098 0.000 0.989 101 E HN 0.426 nan 8.360 nan 0.000 0.432 102 V N 1.532 121.335 119.914 -0.185 0.000 2.709 102 V HA 0.224 4.345 4.120 0.002 0.000 0.308 102 V C -0.648 175.243 176.094 -0.339 0.000 1.062 102 V CA -0.715 61.435 62.300 -0.249 0.000 0.901 102 V CB 1.817 33.492 31.823 -0.247 0.000 1.003 102 V HN 0.604 nan 8.190 nan 0.000 0.425 103 Q N 2.865 122.445 119.800 -0.367 0.000 2.340 103 Q HA 0.603 4.944 4.340 0.002 0.000 0.268 103 Q C -1.936 173.839 176.000 -0.376 0.000 1.031 103 Q CA -0.578 55.058 55.803 -0.278 0.000 0.804 103 Q CB 1.748 30.407 28.738 -0.132 0.000 1.286 103 Q HN 0.611 nan 8.270 nan 0.000 0.448 104 F N 4.416 124.380 119.950 0.024 0.000 2.391 104 F HA 0.289 4.817 4.527 0.002 0.000 0.359 104 F C 0.486 176.269 175.800 -0.027 0.000 1.122 104 F CA -0.416 57.575 58.000 -0.015 0.000 1.120 104 F CB 0.930 40.001 39.000 0.119 0.000 1.142 104 F HN 0.564 nan 8.300 nan 0.000 0.483 105 L N 3.034 124.284 121.223 0.045 0.000 2.640 105 L HA 0.491 4.833 4.340 0.002 0.000 0.230 105 L C 0.716 177.580 176.870 -0.010 0.000 1.123 105 L CA -0.069 54.774 54.840 0.006 0.000 0.900 105 L CB -0.148 41.880 42.059 -0.051 0.000 1.146 105 L HN 0.827 nan 8.230 nan 0.000 0.484 106 G N -0.718 108.050 108.800 -0.054 0.000 2.321 106 G HA2 0.137 4.098 3.960 0.002 0.000 0.339 106 G HA3 0.137 4.098 3.960 0.002 0.000 0.339 106 G C -1.525 173.227 174.900 -0.245 0.000 1.518 106 G CA -0.909 44.172 45.100 -0.032 0.000 0.994 106 G HN -0.189 nan 8.290 nan 0.000 0.668 107 F N 0.169 120.034 119.950 -0.141 0.000 2.507 107 F HA 0.694 5.223 4.527 0.002 0.000 0.327 107 F C 0.216 175.666 175.800 -0.584 0.000 1.068 107 F CA -0.293 57.471 58.000 -0.394 0.000 0.965 107 F CB 2.666 41.373 39.000 -0.488 0.000 1.192 107 F HN 0.568 nan 8.300 nan 0.000 0.476 108 D N 0.576 120.616 120.400 -0.599 0.000 2.787 108 D HA 0.402 5.043 4.640 0.002 0.000 0.246 108 D C -0.892 174.956 176.300 -0.753 0.000 1.150 108 D CA -0.333 53.344 54.000 -0.537 0.000 0.864 108 D CB 0.936 41.578 40.800 -0.263 0.000 1.481 108 D HN 0.277 nan 8.370 nan 0.000 0.509 109 F N 2.681 122.618 119.950 -0.023 0.000 2.708 109 F HA 0.421 4.949 4.527 0.002 0.000 0.300 109 F C 1.626 177.427 175.800 0.001 0.000 1.118 109 F CA 0.073 58.036 58.000 -0.061 0.000 1.307 109 F CB 0.545 39.539 39.000 -0.011 0.000 0.986 109 F HN 0.654 nan 8.300 nan 0.000 0.522 110 G N 1.461 110.303 108.800 0.071 0.000 2.596 110 G HA2 -0.415 3.546 3.960 0.002 0.000 0.304 110 G HA3 -0.415 3.546 3.960 0.002 0.000 0.304 110 G C 1.352 176.319 174.900 0.113 0.000 1.189 110 G CA 0.737 45.879 45.100 0.070 0.000 0.986 110 G HN 0.525 nan 8.290 nan 0.000 0.548 111 S N 1.216 116.989 115.700 0.123 0.000 2.603 111 S HA 0.478 4.949 4.470 0.002 0.000 0.220 111 S C 1.473 176.186 174.600 0.187 0.000 0.967 111 S CA 1.078 59.356 58.200 0.130 0.000 0.920 111 S CB 0.045 63.310 63.200 0.108 0.000 0.773 111 S HN 1.752 nan 8.310 nan 0.000 0.529 112 G N 1.517 110.467 108.800 0.251 0.000 2.494 112 G HA2 0.561 4.522 3.960 0.002 0.000 0.270 112 G HA3 0.561 4.522 3.960 0.002 0.000 0.270 112 G C -0.564 174.521 174.900 0.309 0.000 1.423 112 G CA -0.864 44.432 45.100 0.327 0.000 1.055 112 G HN 0.653 nan 8.290 nan 0.000 0.536 113 K N -1.994 118.550 120.400 0.240 0.000 2.575 113 K HA 0.520 4.841 4.320 0.002 0.000 0.279 113 K C -1.615 174.890 176.600 -0.159 0.000 0.969 113 K CA -1.012 55.357 56.287 0.137 0.000 0.868 113 K CB 1.507 34.069 32.500 0.105 0.000 1.457 113 K HN 0.398 nan 8.250 nan 0.000 0.426 114 L N 2.391 123.544 121.223 -0.116 0.000 2.416 114 L HA 0.326 4.667 4.340 0.002 0.000 0.272 114 L C -0.883 175.922 176.870 -0.108 0.000 1.161 114 L CA 0.122 54.832 54.840 -0.218 0.000 0.845 114 L CB 0.276 42.372 42.059 0.062 0.000 1.119 114 L HN 0.650 nan 8.230 nan 0.000 0.464 115 L N 3.825 124.974 121.223 -0.124 0.000 2.347 115 L HA 0.670 5.011 4.340 0.002 0.000 0.268 115 L C 0.432 177.269 176.870 -0.056 0.000 1.019 115 L CA -1.184 53.614 54.840 -0.071 0.000 0.806 115 L CB 0.935 42.952 42.059 -0.070 0.000 1.339 115 L HN 0.741 nan 8.230 nan 0.000 0.463 116 A N 0.726 123.521 122.820 -0.042 0.000 2.540 116 A HA 0.439 4.760 4.320 0.002 0.000 0.239 116 A C 0.320 177.883 177.584 -0.034 0.000 1.061 116 A CA 0.018 52.035 52.037 -0.033 0.000 0.758 116 A CB -0.089 18.894 19.000 -0.028 0.000 0.991 116 A HN 0.713 nan 8.150 nan 0.000 0.502 117 A N 4.361 127.161 122.820 -0.034 0.000 2.425 117 A HA 0.541 4.862 4.320 0.002 0.000 0.242 117 A C -1.904 175.675 177.584 -0.009 0.000 1.077 117 A CA -0.989 51.027 52.037 -0.034 0.000 0.781 117 A CB -0.678 18.291 19.000 -0.051 0.000 1.020 117 A HN 0.716 nan 8.150 nan 0.000 0.494 118 P HA 0.130 nan 4.420 nan 0.000 0.268 118 P C -0.437 176.874 177.300 0.018 0.000 1.208 118 P CA 0.017 63.132 63.100 0.026 0.000 0.777 118 P CB 0.348 32.095 31.700 0.077 0.000 0.875 119 K N 2.630 123.038 120.400 0.013 0.000 2.295 119 K HA 0.254 4.575 4.320 0.002 0.000 0.270 119 K C -2.006 174.617 176.600 0.038 0.000 1.011 119 K CA -1.316 54.983 56.287 0.019 0.000 0.953 119 K CB -0.581 31.924 32.500 0.008 0.000 0.956 119 K HN 0.389 nan 8.250 nan 0.000 0.477 120 P HA 0.001 nan 4.420 nan 0.000 0.269 120 P C -0.542 176.795 177.300 0.062 0.000 1.209 120 P CA -0.049 63.102 63.100 0.085 0.000 0.776 120 P CB 0.419 32.186 31.700 0.113 0.000 0.876 121 L N 2.599 123.866 121.223 0.074 0.000 2.426 121 L HA 0.027 4.368 4.340 0.002 0.000 0.271 121 L C 1.810 178.684 176.870 0.007 0.000 1.169 121 L CA -0.094 54.765 54.840 0.030 0.000 0.836 121 L CB 0.301 42.386 42.059 0.043 0.000 1.112 121 L HN 0.444 nan 8.230 nan 0.000 0.465 122 E N 2.270 122.444 120.200 -0.044 0.000 2.072 122 E HA -0.059 4.292 4.350 0.002 0.000 0.191 122 E C 0.472 177.018 176.600 -0.090 0.000 0.985 122 E CA 0.901 57.265 56.400 -0.060 0.000 0.801 122 E CB 0.101 29.754 29.700 -0.078 0.000 0.750 122 E HN 0.485 nan 8.360 nan 0.000 0.452 123 R N 1.428 121.814 120.500 -0.189 0.000 2.401 123 R HA 0.191 4.532 4.340 0.002 0.000 0.299 123 R C -0.041 176.247 176.300 -0.020 0.000 1.064 123 R CA 0.518 56.461 56.100 -0.261 0.000 1.000 123 R CB 0.521 30.364 30.300 -0.762 0.000 0.973 123 R HN -0.099 nan 8.270 nan 0.000 0.438 124 K N 3.266 123.732 120.400 0.109 0.000 2.468 124 K HA 0.484 4.805 4.320 0.002 0.000 0.252 124 K C -0.912 175.795 176.600 0.179 0.000 0.932 124 K CA -0.509 55.828 56.287 0.083 0.000 0.794 124 K CB 2.201 34.482 32.500 -0.366 0.000 1.241 124 K HN 0.363 nan 8.250 nan 0.000 0.428 125 I N 1.251 121.986 120.570 0.275 0.000 2.608 125 I HA 0.315 4.486 4.170 0.002 0.000 0.295 125 I C -0.688 175.564 176.117 0.224 0.000 1.049 125 I CA -0.747 60.646 61.300 0.154 0.000 1.063 125 I CB 2.284 40.315 38.000 0.052 0.000 1.248 125 I HN 0.581 nan 8.210 nan 0.000 0.424 126 E N 4.915 125.169 120.200 0.090 0.000 2.171 126 E HA 0.522 4.873 4.350 0.002 0.000 0.271 126 E C -1.692 174.893 176.600 -0.025 0.000 0.916 126 E CA -0.594 55.903 56.400 0.162 0.000 0.774 126 E CB 1.430 31.298 29.700 0.281 0.000 1.128 126 E HN 0.333 nan 8.360 nan 0.000 0.403 127 F N 4.057 124.083 119.950 0.127 0.000 2.421 127 F HA 0.475 5.004 4.527 0.002 0.000 0.337 127 F C 0.103 175.967 175.800 0.106 0.000 1.105 127 F CA -0.676 57.400 58.000 0.126 0.000 1.049 127 F CB 1.150 40.189 39.000 0.065 0.000 1.139 127 F HN 0.300 nan 8.300 nan 0.000 0.479 128 I N 2.502 123.240 120.570 0.281 0.000 2.447 128 I HA 0.749 4.921 4.170 0.002 0.000 0.287 128 I C 0.124 176.363 176.117 0.202 0.000 1.023 128 I CA -0.233 61.169 61.300 0.169 0.000 1.083 128 I CB 1.503 39.520 38.000 0.028 0.000 1.245 128 I HN 0.762 nan 8.210 nan 0.000 0.434 129 G N 4.346 113.270 108.800 0.206 0.000 2.500 129 G HA2 0.460 4.421 3.960 0.002 0.000 0.299 129 G HA3 0.460 4.421 3.960 0.002 0.000 0.299 129 G C -1.942 173.116 174.900 0.263 0.000 1.242 129 G CA -0.275 44.974 45.100 0.248 0.000 0.859 129 G HN 0.545 nan 8.290 nan 0.000 0.481 130 D N -1.580 118.985 120.400 0.276 0.000 2.707 130 D HA 0.622 5.263 4.640 0.002 0.000 0.223 130 D C 1.870 178.321 176.300 0.252 0.000 1.208 130 D CA 0.560 54.726 54.000 0.276 0.000 1.081 130 D CB 0.162 41.115 40.800 0.256 0.000 1.216 130 D HN 0.857 nan 8.370 nan 0.000 0.633 131 A N -0.333 122.610 122.820 0.205 0.000 1.986 131 A HA -0.146 4.175 4.320 0.002 0.000 0.220 131 A C 2.320 180.052 177.584 0.248 0.000 1.171 131 A CA 1.740 53.860 52.037 0.139 0.000 0.640 131 A CB -1.300 17.605 19.000 -0.158 0.000 0.811 131 A HN 0.524 nan 8.150 nan 0.000 0.451 132 I N -0.878 119.871 120.570 0.299 0.000 2.252 132 I HA -0.196 3.975 4.170 0.002 0.000 0.245 132 I C 2.493 178.881 176.117 0.452 0.000 1.102 132 I CA 1.737 63.239 61.300 0.336 0.000 1.385 132 I CB -0.415 37.707 38.000 0.204 0.000 1.064 132 I HN 0.240 nan 8.210 nan 0.000 0.414 133 T N -0.521 114.271 114.554 0.397 0.000 2.896 133 T HA -0.113 4.238 4.350 0.002 0.000 0.263 133 T C 1.919 176.714 174.700 0.158 0.000 1.050 133 T CA 0.994 63.288 62.100 0.323 0.000 1.140 133 T CB -0.331 68.713 68.868 0.294 0.000 0.877 133 T HN 0.398 nan 8.240 nan 0.000 0.457 134 C N 1.298 120.711 119.300 0.187 0.000 2.422 134 C HA 0.342 4.803 4.460 0.002 0.000 0.286 134 C C 2.078 177.146 174.990 0.130 0.000 1.412 134 C CA -0.074 59.028 59.018 0.141 0.000 1.786 134 C CB -1.652 26.176 27.740 0.145 0.000 1.835 134 C HN 0.729 nan 8.230 nan 0.000 0.533 135 A N -1.282 121.649 122.820 0.185 0.000 2.872 135 A HA -0.308 4.013 4.320 0.002 0.000 0.273 135 A C 0.350 178.068 177.584 0.222 0.000 1.442 135 A CA 0.618 52.748 52.037 0.154 0.000 0.801 135 A CB -2.643 16.262 19.000 -0.158 0.000 1.031 135 A HN 0.874 nan 8.150 nan 0.000 0.582 136 Y N 0.037 120.391 120.300 0.090 0.000 2.916 136 Y HA 0.164 4.715 4.550 0.001 0.000 0.344 136 Y C 1.544 177.483 175.900 0.066 0.000 1.282 136 Y CA 1.276 59.417 58.100 0.069 0.000 1.604 136 Y CB -0.080 38.261 38.460 -0.197 0.000 1.207 136 Y HN 1.891 nan 8.280 nan 0.000 0.561 137 G N 4.397 113.276 108.800 0.132 0.000 2.175 137 G HA2 -0.463 3.498 3.960 0.002 0.000 0.265 137 G HA3 -0.463 3.498 3.960 0.002 0.000 0.265 137 G C 0.863 175.849 174.900 0.144 0.000 0.979 137 G CA 0.673 45.848 45.100 0.125 0.000 0.663 137 G HN 0.944 nan 8.290 nan 0.000 0.533 138 N N 0.635 119.423 118.700 0.146 0.000 2.443 138 N HA -0.058 4.683 4.740 0.002 0.000 0.184 138 N C 1.389 176.930 175.510 0.052 0.000 1.037 138 N CA 1.793 54.936 53.050 0.155 0.000 0.896 138 N CB -0.307 38.289 38.487 0.181 0.000 0.959 138 N HN 0.643 nan 8.380 nan 0.000 0.442 139 E N -0.420 119.761 120.200 -0.032 0.000 2.476 139 E HA 0.192 4.543 4.350 0.002 0.000 0.196 139 E C 0.692 177.244 176.600 -0.080 0.000 1.029 139 E CA -0.266 56.092 56.400 -0.071 0.000 0.896 139 E CB 0.377 29.999 29.700 -0.129 0.000 1.012 139 E HN 0.406 nan 8.360 nan 0.000 0.475 140 G N 0.832 109.600 108.800 -0.054 0.000 2.667 140 G HA2 0.067 4.029 3.960 0.002 0.000 0.250 140 G HA3 0.067 4.029 3.960 0.002 0.000 0.250 140 G C 0.806 175.697 174.900 -0.015 0.000 1.212 140 G CA 0.289 45.364 45.100 -0.042 0.000 0.874 140 G HN 0.173 nan 8.290 nan 0.000 0.561 141 T N -3.973 110.570 114.554 -0.020 0.000 3.058 141 T HA 0.470 4.821 4.350 0.002 0.000 0.278 141 T C 0.513 175.205 174.700 -0.013 0.000 0.974 141 T CA 0.463 62.553 62.100 -0.017 0.000 0.893 141 T CB 0.340 69.190 68.868 -0.030 0.000 1.138 141 T HN 0.746 nan 8.240 nan 0.000 0.529 142 S N 0.621 116.309 115.700 -0.020 0.000 2.547 142 S HA 0.372 4.843 4.470 0.002 0.000 0.270 142 S C 0.421 174.953 174.600 -0.113 0.000 1.150 142 S CA -0.660 57.507 58.200 -0.055 0.000 0.850 142 S CB 1.731 64.888 63.200 -0.073 0.000 1.118 142 S HN 0.342 nan 8.310 nan 0.000 0.461 143 K N 1.796 122.014 120.400 -0.303 0.000 2.283 143 K HA -0.033 4.289 4.320 0.002 0.000 0.202 143 K C 1.167 177.541 176.600 -0.376 0.000 1.048 143 K CA 1.379 57.323 56.287 -0.572 0.000 0.948 143 K CB -0.196 31.323 32.500 -1.636 0.000 0.742 143 K HN 0.650 nan 8.250 nan 0.000 0.458 144 E N 1.973 122.030 120.200 -0.238 0.000 2.435 144 E HA -0.078 4.273 4.350 0.002 0.000 0.195 144 E C -0.121 176.480 176.600 0.001 0.000 1.029 144 E CA 0.236 56.590 56.400 -0.076 0.000 0.865 144 E CB -0.164 29.496 29.700 -0.068 0.000 0.833 144 E HN 0.449 nan 8.360 nan 0.000 0.510 145 Q N 1.828 121.624 119.800 -0.006 0.000 2.364 145 Q HA 0.138 4.479 4.340 0.002 0.000 0.267 145 Q C 0.158 176.211 176.000 0.088 0.000 0.999 145 Q CA 0.069 55.887 55.803 0.024 0.000 0.886 145 Q CB 0.943 29.680 28.738 -0.001 0.000 1.243 145 Q HN 0.269 nan 8.270 nan 0.000 0.415 146 S N 1.481 117.229 115.700 0.079 0.000 2.681 146 S HA 0.365 4.836 4.470 0.002 0.000 0.270 146 S C -0.262 174.401 174.600 0.105 0.000 1.209 146 S CA -0.895 57.388 58.200 0.137 0.000 0.988 146 S CB 0.489 63.758 63.200 0.115 0.000 1.006 146 S HN 0.490 nan 8.310 nan 0.000 0.558 147 F N 1.619 121.539 119.950 -0.050 0.000 2.607 147 F HA 0.326 4.854 4.527 0.001 0.000 0.374 147 F C 0.140 175.796 175.800 -0.241 0.000 1.104 147 F CA 0.631 58.441 58.000 -0.317 0.000 1.296 147 F CB 0.079 38.804 39.000 -0.459 0.000 1.085 147 F HN 0.625 nan 8.300 nan 0.000 0.584 148 T N 8.257 122.156 114.554 -1.091 0.000 2.949 148 T HA 0.233 4.584 4.350 0.002 0.000 0.300 148 T C -2.042 171.939 174.700 -1.198 0.000 0.988 148 T CA -0.914 60.690 62.100 -0.828 0.000 0.993 148 T CB 1.852 70.433 68.868 -0.478 0.000 0.984 148 T HN 0.289 nan 8.240 nan 0.000 0.442 149 P HA -0.136 nan 4.420 nan 0.000 0.216 149 P C 1.556 178.409 177.300 -0.745 0.000 1.153 149 P CA 0.904 63.620 63.100 -0.640 0.000 0.858 149 P CB 0.298 31.950 31.700 -0.080 0.000 0.789 150 K N -0.562 119.254 120.400 -0.973 0.000 2.211 150 K HA -0.140 4.181 4.320 0.002 0.000 0.204 150 K C 0.939 176.962 176.600 -0.961 0.000 1.047 150 K CA 1.265 56.582 56.287 -1.616 0.000 0.935 150 K CB -0.297 31.308 32.500 -1.493 0.000 0.728 150 K HN 0.051 nan 8.250 nan 0.000 0.452 151 N N 1.323 119.611 118.700 -0.688 0.000 2.322 151 N HA -0.049 4.692 4.740 0.002 0.000 0.194 151 N C -0.593 174.705 175.510 -0.354 0.000 1.126 151 N CA 0.301 53.075 53.050 -0.460 0.000 0.845 151 N CB 0.625 38.885 38.487 -0.379 0.000 0.976 151 N HN 0.329 nan 8.380 nan 0.000 0.475 152 E N 1.329 121.297 120.200 -0.387 0.000 1.986 152 E HA 0.087 4.438 4.350 0.002 0.000 0.264 152 E C -0.698 175.831 176.600 -0.118 0.000 1.023 152 E CA -0.366 55.919 56.400 -0.193 0.000 0.834 152 E CB -0.130 29.488 29.700 -0.136 0.000 1.111 152 E HN -0.082 nan 8.360 nan 0.000 0.417 153 N N 2.659 121.304 118.700 -0.091 0.000 2.801 153 N HA -0.005 4.736 4.740 0.002 0.000 0.235 153 N C 0.436 175.940 175.510 -0.010 0.000 1.069 153 N CA -0.155 52.866 53.050 -0.048 0.000 0.946 153 N CB 0.820 39.260 38.487 -0.080 0.000 1.212 153 N HN 0.389 nan 8.380 nan 0.000 0.509 154 S N 1.974 117.746 115.700 0.121 0.000 2.507 154 S HA -0.151 4.320 4.470 0.002 0.000 0.235 154 S C 1.679 176.390 174.600 0.185 0.000 0.988 154 S CA 0.262 58.561 58.200 0.165 0.000 0.944 154 S CB -0.519 62.843 63.200 0.270 0.000 0.762 154 S HN 0.616 nan 8.310 nan 0.000 0.526 155 Y N 1.733 121.942 120.300 -0.153 0.000 2.352 155 Y HA 0.175 4.726 4.550 0.002 0.000 0.292 155 Y C 1.655 177.281 175.900 -0.458 0.000 1.136 155 Y CA 1.057 58.679 58.100 -0.797 0.000 1.227 155 Y CB -0.019 37.826 38.460 -1.025 0.000 0.991 155 Y HN 0.231 nan 8.280 nan 0.000 0.545 156 M N -0.037 119.443 119.600 -0.199 0.000 2.655 156 M HA 0.163 4.644 4.480 0.002 0.000 0.311 156 M C 0.500 176.590 176.300 -0.350 0.000 1.229 156 M CA -0.047 55.121 55.300 -0.220 0.000 0.972 156 M CB -0.661 31.879 32.600 -0.100 0.000 1.366 156 M HN 0.034 nan 8.290 nan 0.000 0.500 157 S N 0.438 115.897 115.700 -0.402 0.000 2.572 157 S HA 0.064 4.535 4.470 0.002 0.000 0.279 157 S C 1.347 175.770 174.600 -0.294 0.000 1.341 157 S CA -0.259 57.614 58.200 -0.545 0.000 1.043 157 S CB 0.645 63.616 63.200 -0.381 0.000 0.887 157 S HN 0.552 nan 8.310 nan 0.000 0.516 158 Y N 3.430 123.750 120.300 0.034 0.000 2.193 158 Y HA -0.090 4.461 4.550 0.002 0.000 0.285 158 Y C 2.075 177.902 175.900 -0.122 0.000 1.166 158 Y CA 1.453 59.567 58.100 0.024 0.000 1.181 158 Y CB -1.126 37.341 38.460 0.012 0.000 0.976 158 Y HN 0.646 nan 8.280 nan 0.000 0.520 159 A N 1.654 123.624 122.820 -1.417 0.000 1.858 159 A HA -0.079 4.242 4.320 0.002 0.000 0.216 159 A C 2.560 179.697 177.584 -0.745 0.000 1.190 159 A CA 2.319 53.373 52.037 -1.638 0.000 0.617 159 A CB -1.566 16.047 19.000 -2.312 0.000 0.827 159 A HN 0.727 nan 8.150 nan 0.000 0.443 160 A N -0.322 122.205 122.820 -0.489 0.000 1.933 160 A HA -0.058 4.263 4.320 0.002 0.000 0.218 160 A C 2.117 179.539 177.584 -0.269 0.000 1.175 160 A CA 1.526 53.408 52.037 -0.259 0.000 0.628 160 A CB -0.631 18.189 19.000 -0.300 0.000 0.814 160 A HN 0.513 nan 8.150 nan 0.000 0.444 161 I N -0.759 119.655 120.570 -0.260 0.000 2.252 161 I HA -0.203 3.969 4.170 0.002 0.000 0.245 161 I C 2.573 178.656 176.117 -0.055 0.000 1.102 161 I CA 1.666 62.864 61.300 -0.170 0.000 1.385 161 I CB -0.596 37.345 38.000 -0.098 0.000 1.064 161 I HN 0.222 nan 8.210 nan 0.000 0.414 162 T N 0.729 115.285 114.554 0.004 0.000 2.746 162 T HA -0.144 4.207 4.350 0.002 0.000 0.267 162 T C 2.086 176.871 174.700 0.142 0.000 1.039 162 T CA 1.470 63.639 62.100 0.115 0.000 1.142 162 T CB -0.293 68.716 68.868 0.234 0.000 0.866 162 T HN 0.469 nan 8.240 nan 0.000 0.444 163 A N 1.934 124.848 122.820 0.156 0.000 1.883 163 A HA -0.159 4.162 4.320 0.002 0.000 0.217 163 A C 2.371 180.012 177.584 0.094 0.000 1.186 163 A CA 1.536 53.684 52.037 0.185 0.000 0.624 163 A CB -0.505 18.632 19.000 0.228 0.000 0.822 163 A HN 0.431 nan 8.150 nan 0.000 0.444 164 R N -0.522 119.986 120.500 0.013 0.000 2.096 164 R HA -0.109 4.232 4.340 0.002 0.000 0.235 164 R C 1.872 178.177 176.300 0.007 0.000 1.127 164 R CA 1.299 57.391 56.100 -0.014 0.000 0.968 164 R CB -0.462 29.781 30.300 -0.095 0.000 0.861 164 R HN 0.503 nan 8.270 nan 0.000 0.440 165 N N 1.068 119.779 118.700 0.019 0.000 2.094 165 N HA -0.160 4.581 4.740 0.002 0.000 0.191 165 N C 1.585 177.124 175.510 0.050 0.000 1.023 165 N CA 1.285 54.357 53.050 0.036 0.000 0.857 165 N CB -0.154 38.365 38.487 0.054 0.000 1.013 165 N HN 0.228 nan 8.380 nan 0.000 0.426 166 L N 0.001 121.272 121.223 0.080 0.000 2.592 166 L HA 0.127 4.468 4.340 0.002 0.000 0.227 166 L C 0.249 177.105 176.870 -0.023 0.000 1.127 166 L CA -0.138 54.754 54.840 0.087 0.000 0.884 166 L CB -0.435 41.769 42.059 0.241 0.000 1.065 166 L HN 0.121 nan 8.230 nan 0.000 0.457 167 N N 0.836 119.528 118.700 -0.012 0.000 2.727 167 N HA -0.198 4.543 4.740 0.002 0.000 0.249 167 N C -0.421 175.055 175.510 -0.056 0.000 1.048 167 N CA 0.756 53.783 53.050 -0.038 0.000 0.714 167 N CB -0.499 37.944 38.487 -0.074 0.000 0.959 167 N HN 0.452 nan 8.380 nan 0.000 0.544 168 A N -0.480 122.349 122.820 0.014 0.000 2.356 168 A HA 0.765 5.086 4.320 0.002 0.000 0.323 168 A C 0.410 178.084 177.584 0.151 0.000 1.119 168 A CA 0.046 52.112 52.037 0.049 0.000 0.790 168 A CB 1.091 20.171 19.000 0.133 0.000 1.273 168 A HN 0.729 nan 8.150 nan 0.000 0.452 169 S N 0.183 116.001 115.700 0.197 0.000 2.632 169 S HA 0.779 5.250 4.470 0.002 0.000 0.267 169 S C -0.025 174.790 174.600 0.359 0.000 1.276 169 S CA 0.069 58.437 58.200 0.280 0.000 0.998 169 S CB 1.384 64.781 63.200 0.327 0.000 0.953 169 S HN 2.089 nan 8.310 nan 0.000 0.547 170 A N 1.462 124.480 122.820 0.329 0.000 2.486 170 A HA 0.706 5.027 4.320 0.002 0.000 0.300 170 A C -1.175 176.499 177.584 0.150 0.000 1.048 170 A CA -0.987 51.267 52.037 0.361 0.000 0.696 170 A CB 1.068 20.351 19.000 0.472 0.000 1.278 170 A HN 0.732 nan 8.150 nan 0.000 0.405 171 N N 1.844 120.584 118.700 0.067 0.000 2.408 171 N HA 0.542 5.283 4.740 0.002 0.000 0.280 171 N C -0.770 174.740 175.510 0.001 0.000 1.002 171 N CA -0.370 52.587 53.050 -0.154 0.000 0.907 171 N CB 1.346 39.556 38.487 -0.463 0.000 1.161 171 N HN 0.532 nan 8.380 nan 0.000 0.488 172 M N 3.327 122.889 119.600 -0.064 0.000 2.385 172 M HA 0.330 4.811 4.480 0.002 0.000 0.346 172 M C -0.564 175.661 176.300 -0.125 0.000 1.180 172 M CA -0.438 54.859 55.300 -0.006 0.000 1.154 172 M CB -0.022 32.563 32.600 -0.026 0.000 1.251 172 M HN 0.227 nan 8.290 nan 0.000 0.430 173 I N 2.707 123.132 120.570 -0.242 0.000 2.241 173 I HA 0.544 4.715 4.170 0.002 0.000 0.294 173 I C 0.364 176.342 176.117 -0.232 0.000 1.145 173 I CA -0.209 60.669 61.300 -0.704 0.000 1.261 173 I CB -0.821 36.786 38.000 -0.654 0.000 1.475 173 I HN 0.581 nan 8.210 nan 0.000 0.533 174 A N 6.568 129.431 122.820 0.070 0.000 2.587 174 A HA 0.828 5.149 4.320 0.002 0.000 0.293 174 A C -1.987 175.930 177.584 0.554 0.000 1.087 174 A CA -0.553 51.671 52.037 0.311 0.000 0.692 174 A CB 2.588 21.730 19.000 0.237 0.000 1.291 174 A HN 0.575 nan 8.150 nan 0.000 0.407 175 W N 1.778 123.230 121.300 0.254 0.000 3.423 175 W HA 0.456 5.117 4.660 0.002 0.000 0.330 175 W C -1.071 175.534 176.519 0.143 0.000 1.102 175 W CA -0.400 57.072 57.345 0.212 0.000 1.261 175 W CB 1.911 31.515 29.460 0.240 0.000 1.283 175 W HN 0.712 nan 8.180 nan 0.000 0.447 176 S N 2.285 118.061 115.700 0.126 0.000 2.549 176 S HA 0.415 4.886 4.470 0.002 0.000 0.283 176 S C 1.005 175.764 174.600 0.265 0.000 1.320 176 S CA 1.578 59.865 58.200 0.146 0.000 1.058 176 S CB 1.074 64.312 63.200 0.065 0.000 0.882 176 S HN 1.140 nan 8.310 nan 0.000 0.498 177 G N 2.448 111.381 108.800 0.222 0.000 2.199 177 G HA2 -0.248 3.713 3.960 0.002 0.000 0.254 177 G HA3 -0.248 3.713 3.960 0.002 0.000 0.254 177 G C 0.146 175.220 174.900 0.290 0.000 0.982 177 G CA -0.097 45.157 45.100 0.257 0.000 0.632 177 G HN 0.666 nan 8.290 nan 0.000 0.529 178 I N 1.720 122.480 120.570 0.317 0.000 2.575 178 I HA 0.559 4.730 4.170 0.002 0.000 0.285 178 I C 1.088 177.320 176.117 0.191 0.000 1.085 178 I CA 0.656 62.090 61.300 0.225 0.000 1.403 178 I CB 0.870 39.001 38.000 0.218 0.000 1.409 178 I HN 0.223 nan 8.210 nan 0.000 0.557 179 G N 5.446 114.331 108.800 0.141 0.000 3.042 179 G HA2 0.431 4.392 3.960 0.002 0.000 0.278 179 G HA3 0.431 4.392 3.960 0.002 0.000 0.278 179 G C 0.188 175.153 174.900 0.109 0.000 1.371 179 G CA -0.578 44.614 45.100 0.154 0.000 1.009 179 G HN 0.623 nan 8.290 nan 0.000 0.523 180 L N -0.611 120.696 121.223 0.140 0.000 2.127 180 L HA 0.093 4.434 4.340 0.002 0.000 0.203 180 L C 2.900 179.806 176.870 0.060 0.000 1.080 180 L CA 1.915 56.784 54.840 0.049 0.000 0.768 180 L CB 0.067 42.110 42.059 -0.027 0.000 0.924 180 L HN 0.726 nan 8.230 nan 0.000 0.444 181 T N -3.590 111.039 114.554 0.126 0.000 2.969 181 T HA 0.292 4.643 4.350 0.002 0.000 0.250 181 T C 0.351 175.079 174.700 0.045 0.000 1.021 181 T CA -0.276 61.874 62.100 0.084 0.000 1.003 181 T CB 0.467 69.406 68.868 0.118 0.000 1.040 181 T HN 0.180 nan 8.240 nan 0.000 0.492 182 M N -0.250 119.379 119.600 0.049 0.000 2.643 182 M HA 0.617 5.098 4.480 0.002 0.000 0.276 182 M C -2.085 174.246 176.300 0.052 0.000 1.200 182 M CA -1.099 54.216 55.300 0.025 0.000 0.863 182 M CB 1.468 34.059 32.600 -0.014 0.000 1.711 182 M HN -0.311 nan 8.290 nan 0.000 0.492 183 N N 0.428 119.160 118.700 0.053 0.000 2.478 183 N HA 0.350 5.091 4.740 0.002 0.000 0.275 183 N C -1.447 174.133 175.510 0.116 0.000 1.221 183 N CA -0.357 52.757 53.050 0.107 0.000 0.979 183 N CB 0.606 39.159 38.487 0.110 0.000 1.202 183 N HN 0.779 nan 8.380 nan 0.000 0.564 184 Y N 0.741 121.087 120.300 0.077 0.000 2.810 184 Y HA 0.104 4.655 4.550 0.001 0.000 0.332 184 Y C 1.500 177.429 175.900 0.048 0.000 1.243 184 Y CA 1.058 59.199 58.100 0.067 0.000 1.537 184 Y CB -0.226 38.285 38.460 0.085 0.000 1.265 184 Y HN 0.816 nan 8.280 nan 0.000 0.572 185 G N 3.610 111.904 108.800 -0.844 0.000 2.233 185 G HA2 -0.132 3.829 3.960 0.002 0.000 0.270 185 G HA3 -0.132 3.829 3.960 0.002 0.000 0.270 185 G C 1.023 175.782 174.900 -0.235 0.000 1.011 185 G CA 0.893 45.631 45.100 -0.604 0.000 0.762 185 G HN 2.232 nan 8.290 nan 0.000 0.511 186 G N -1.749 106.964 108.800 -0.145 0.000 2.148 186 G HA2 0.154 4.115 3.960 0.002 0.000 0.254 186 G HA3 0.154 4.115 3.960 0.002 0.000 0.254 186 G C 0.839 175.723 174.900 -0.026 0.000 0.981 186 G CA 1.088 46.146 45.100 -0.071 0.000 0.670 186 G HN 2.331 nan 8.290 nan 0.000 0.528 187 A N 0.791 123.613 122.820 0.002 0.000 2.546 187 A HA 0.550 4.871 4.320 0.002 0.000 0.243 187 A C -0.741 176.865 177.584 0.036 0.000 1.063 187 A CA 0.159 52.222 52.037 0.043 0.000 0.757 187 A CB 0.083 19.145 19.000 0.103 0.000 0.991 187 A HN 0.316 nan 8.150 nan 0.000 0.503 188 P HA 0.528 nan 4.420 nan 0.000 0.272 188 P C 0.492 177.803 177.300 0.019 0.000 1.240 188 P CA 0.856 63.966 63.100 0.018 0.000 0.791 188 P CB 0.680 32.388 31.700 0.015 0.000 0.978 189 G N -0.233 108.569 108.800 0.002 0.000 2.355 189 G HA2 0.093 4.054 3.960 0.002 0.000 0.619 189 G HA3 0.093 4.054 3.960 0.002 0.000 0.619 189 G C -3.226 171.646 174.900 -0.046 0.000 1.337 189 G CA -1.076 44.014 45.100 -0.017 0.000 0.993 189 G HN 0.419 nan 8.290 nan 0.000 0.599 190 P HA 0.453 nan 4.420 nan 0.000 0.267 190 P C 0.290 177.522 177.300 -0.113 0.000 1.200 190 P CA -0.100 62.934 63.100 -0.109 0.000 0.772 190 P CB 0.433 32.019 31.700 -0.190 0.000 0.855 191 L N 2.063 123.251 121.223 -0.058 0.000 2.492 191 L HA 0.335 4.676 4.340 0.002 0.000 0.263 191 L C 1.900 178.757 176.870 -0.023 0.000 1.062 191 L CA -0.831 53.989 54.840 -0.033 0.000 0.817 191 L CB 0.039 42.096 42.059 -0.003 0.000 1.441 191 L HN 0.241 nan 8.230 nan 0.000 0.493 192 I N 0.352 120.927 120.570 0.008 0.000 2.163 192 I HA -0.275 3.896 4.170 0.002 0.000 0.243 192 I C 2.188 178.352 176.117 0.078 0.000 1.085 192 I CA 1.929 63.254 61.300 0.042 0.000 1.347 192 I CB -0.122 37.890 38.000 0.021 0.000 1.044 192 I HN 0.537 nan 8.210 nan 0.000 0.408 193 M N -0.248 119.374 119.600 0.037 0.000 2.460 193 M HA -0.156 4.326 4.480 0.002 0.000 0.263 193 M C 1.423 177.815 176.300 0.152 0.000 1.071 193 M CA 1.095 56.443 55.300 0.079 0.000 1.096 193 M CB -0.460 32.144 32.600 0.005 0.000 1.408 193 M HN 0.239 nan 8.290 nan 0.000 0.463 194 D N 0.221 120.689 120.400 0.114 0.000 2.183 194 D HA -0.076 4.565 4.640 0.002 0.000 0.203 194 D C 1.953 178.402 176.300 0.249 0.000 0.969 194 D CA 1.060 55.144 54.000 0.141 0.000 0.842 194 D CB -0.067 40.759 40.800 0.044 0.000 0.957 194 D HN 0.433 nan 8.370 nan 0.000 0.484 195 R N -0.553 120.082 120.500 0.226 0.000 2.206 195 R HA 0.001 4.342 4.340 0.002 0.000 0.198 195 R C 2.075 178.720 176.300 0.575 0.000 0.986 195 R CA -0.102 56.198 56.100 0.334 0.000 1.029 195 R CB -0.289 30.097 30.300 0.143 0.000 0.966 195 R HN 0.156 nan 8.270 nan 0.000 0.487 196 Y N 3.479 123.952 120.300 0.288 0.000 2.241 196 Y HA -0.113 4.439 4.550 0.002 0.000 0.286 196 Y C -0.922 175.197 175.900 0.365 0.000 1.166 196 Y CA 1.101 59.337 58.100 0.227 0.000 1.203 196 Y CB -0.724 37.821 38.460 0.141 0.000 0.977 196 Y HN -0.005 nan 8.280 nan 0.000 0.529 197 P HA -0.026 nan 4.420 nan 0.000 0.245 197 P C -0.946 176.318 177.300 -0.060 0.000 1.212 197 P CA 0.885 64.075 63.100 0.151 0.000 0.774 197 P CB -0.330 31.343 31.700 -0.045 0.000 0.999 198 Y N -0.975 119.485 120.300 0.267 0.000 2.361 198 Y HA 0.203 4.754 4.550 0.002 0.000 0.332 198 Y C 2.084 178.178 175.900 0.324 0.000 1.101 198 Y CA -0.123 58.142 58.100 0.275 0.000 1.137 198 Y CB 0.773 39.368 38.460 0.225 0.000 1.207 198 Y HN -0.300 nan 8.280 nan 0.000 0.463 199 T N 2.243 117.027 114.554 0.384 0.000 2.770 199 T HA 0.049 4.400 4.350 0.002 0.000 0.263 199 T C 0.311 175.068 174.700 0.095 0.000 1.039 199 T CA 0.975 63.230 62.100 0.258 0.000 1.142 199 T CB -0.058 68.969 68.868 0.265 0.000 0.868 199 T HN 0.328 nan 8.240 nan 0.000 0.435 200 L N 1.718 123.007 121.223 0.110 0.000 2.401 200 L HA 0.317 4.658 4.340 0.002 0.000 0.263 200 L C -2.225 174.605 176.870 -0.068 0.000 1.004 200 L CA -1.887 52.909 54.840 -0.074 0.000 0.881 200 L CB 2.348 44.391 42.059 -0.026 0.000 1.219 200 L HN -0.059 nan 8.230 nan 0.000 0.441 201 P HA -0.066 nan 4.420 nan 0.000 0.229 201 P C 0.816 177.955 177.300 -0.267 0.000 1.160 201 P CA 0.855 63.752 63.100 -0.339 0.000 0.777 201 P CB 0.175 31.655 31.700 -0.366 0.000 0.814 202 Y N -0.190 120.023 120.300 -0.145 0.000 2.503 202 Y HA 0.083 4.634 4.550 0.002 0.000 0.278 202 Y C 2.014 177.855 175.900 -0.100 0.000 1.111 202 Y CA 0.479 58.517 58.100 -0.104 0.000 1.270 202 Y CB -0.623 37.799 38.460 -0.062 0.000 1.063 202 Y HN 0.052 nan 8.280 nan 0.000 0.548 203 S N -2.075 113.664 115.700 0.066 0.000 2.650 203 S HA 0.420 4.892 4.470 0.002 0.000 0.240 203 S C 1.428 176.064 174.600 0.060 0.000 1.007 203 S CA 0.149 58.378 58.200 0.048 0.000 0.984 203 S CB 0.096 63.321 63.200 0.041 0.000 0.910 203 S HN 0.442 nan 8.310 nan 0.000 0.509 204 G N 0.880 109.708 108.800 0.048 0.000 2.147 204 G HA2 -0.230 3.731 3.960 0.002 0.000 0.244 204 G HA3 -0.230 3.731 3.960 0.002 0.000 0.244 204 G C -0.052 175.055 174.900 0.346 0.000 1.005 204 G CA 0.067 45.271 45.100 0.173 0.000 0.713 204 G HN 0.830 nan 8.290 nan 0.000 0.515 205 V N 1.494 121.592 119.914 0.307 0.000 2.408 205 V HA 0.345 4.466 4.120 0.002 0.000 0.267 205 V C 1.221 177.501 176.094 0.311 0.000 1.047 205 V CA -0.418 62.033 62.300 0.252 0.000 0.937 205 V CB 0.837 32.757 31.823 0.161 0.000 0.999 205 V HN 0.411 nan 8.190 nan 0.000 0.472 206 R N 3.989 124.582 120.500 0.155 0.000 2.490 206 R HA 0.189 4.530 4.340 0.002 0.000 0.280 206 R C -0.164 176.209 176.300 0.121 0.000 1.077 206 R CA -0.376 55.713 56.100 -0.018 0.000 1.065 206 R CB 1.205 31.443 30.300 -0.104 0.000 1.003 206 R HN 0.819 nan 8.270 nan 0.000 0.470 207 W N 4.030 125.255 121.300 -0.125 0.000 2.272 207 W HA 0.030 4.692 4.660 0.002 0.000 0.318 207 W C -0.567 175.875 176.519 -0.129 0.000 1.255 207 W CA -0.382 56.856 57.345 -0.179 0.000 1.200 207 W CB 1.022 30.224 29.460 -0.431 0.000 1.170 207 W HN 0.462 nan 8.180 nan 0.000 0.549 208 D N 5.272 125.182 120.400 -0.815 0.000 2.393 208 D HA 0.041 4.682 4.640 0.002 0.000 0.232 208 D C 0.712 176.372 176.300 -1.068 0.000 1.192 208 D CA -0.217 53.364 54.000 -0.699 0.000 0.882 208 D CB -0.083 40.426 40.800 -0.485 0.000 1.038 208 D HN 0.297 nan 8.370 nan 0.000 0.499 209 F N 1.586 121.244 119.950 -0.487 0.000 2.408 209 F HA -0.176 4.352 4.527 0.002 0.000 0.300 209 F C 2.662 178.495 175.800 0.056 0.000 1.090 209 F CA 1.010 58.964 58.000 -0.078 0.000 1.427 209 F CB -0.077 38.971 39.000 0.081 0.000 1.070 209 F HN 0.403 nan 8.300 nan 0.000 0.549 210 S N -0.415 115.325 115.700 0.065 0.000 2.515 210 S HA -0.121 4.350 4.470 0.002 0.000 0.231 210 S C 1.739 176.375 174.600 0.061 0.000 0.987 210 S CA 0.569 58.823 58.200 0.089 0.000 0.936 210 S CB -0.377 62.843 63.200 0.034 0.000 0.766 210 S HN 0.396 nan 8.310 nan 0.000 0.528 211 K N -0.477 119.888 120.400 -0.059 0.000 2.296 211 K HA 0.110 4.431 4.320 0.002 0.000 0.200 211 K C -0.447 176.342 176.600 0.315 0.000 1.048 211 K CA 0.600 56.898 56.287 0.018 0.000 0.966 211 K CB 0.057 32.408 32.500 -0.248 0.000 0.754 211 K HN 0.575 nan 8.250 nan 0.000 0.466 212 Y N 0.237 120.696 120.300 0.265 0.000 2.317 212 Y HA 0.198 4.749 4.550 0.002 0.000 0.329 212 Y C -1.549 174.473 175.900 0.203 0.000 1.101 212 Y CA -0.975 57.301 58.100 0.294 0.000 1.228 212 Y CB 1.226 39.951 38.460 0.442 0.000 1.123 212 Y HN -0.385 nan 8.280 nan 0.000 0.457 213 V N 8.915 128.765 119.914 -0.108 0.000 2.294 213 V HA 0.383 4.504 4.120 0.002 0.000 0.272 213 V C -2.126 173.716 176.094 -0.420 0.000 1.027 213 V CA -1.594 60.595 62.300 -0.185 0.000 0.823 213 V CB 0.784 32.636 31.823 0.047 0.000 1.030 213 V HN 0.597 nan 8.190 nan 0.000 0.457 214 P HA 0.255 nan 4.420 nan 0.000 0.277 214 P C -0.233 176.989 177.300 -0.130 0.000 1.240 214 P CA -0.414 62.462 63.100 -0.373 0.000 0.798 214 P CB 1.581 33.130 31.700 -0.252 0.000 0.979 215 Q N 0.057 119.889 119.800 0.054 0.000 2.378 215 Q HA 0.106 4.447 4.340 0.002 0.000 0.205 215 Q C 0.267 176.360 176.000 0.154 0.000 0.954 215 Q CA 0.895 56.798 55.803 0.167 0.000 0.901 215 Q CB -0.023 28.913 28.738 0.330 0.000 0.981 215 Q HN 0.235 nan 8.270 nan 0.000 0.483 216 V N 0.239 120.214 119.914 0.103 0.000 2.638 216 V HA 0.435 4.556 4.120 0.002 0.000 0.306 216 V C -0.920 175.227 176.094 0.089 0.000 1.052 216 V CA -0.946 61.426 62.300 0.120 0.000 0.885 216 V CB 2.345 34.155 31.823 -0.022 0.000 0.999 216 V HN -0.222 nan 8.190 nan 0.000 0.424 217 V N 4.976 124.998 119.914 0.181 0.000 2.487 217 V HA 0.546 4.668 4.120 0.002 0.000 0.298 217 V C -0.456 175.736 176.094 0.162 0.000 1.028 217 V CA -0.621 61.763 62.300 0.139 0.000 0.860 217 V CB 2.126 34.091 31.823 0.236 0.000 0.991 217 V HN 0.604 nan 8.190 nan 0.000 0.427 218 V N 6.408 126.313 119.914 -0.014 0.000 2.378 218 V HA 0.506 4.627 4.120 0.002 0.000 0.288 218 V C -0.201 176.038 176.094 0.241 0.000 1.016 218 V CA -0.354 62.018 62.300 0.119 0.000 0.840 218 V CB 1.625 33.392 31.823 -0.093 0.000 0.994 218 V HN 0.671 nan 8.190 nan 0.000 0.431 219 I N 4.772 125.517 120.570 0.292 0.000 2.339 219 I HA 0.440 4.611 4.170 0.002 0.000 0.290 219 I C -0.089 176.230 176.117 0.336 0.000 0.994 219 I CA -0.262 61.190 61.300 0.253 0.000 1.191 219 I CB 1.472 39.575 38.000 0.172 0.000 1.343 219 I HN 0.503 nan 8.210 nan 0.000 0.458 220 N N 8.581 127.485 118.700 0.339 0.000 2.716 220 N HA 0.490 5.231 4.740 0.002 0.000 0.253 220 N C -1.549 174.137 175.510 0.294 0.000 1.170 220 N CA -0.171 53.089 53.050 0.350 0.000 0.807 220 N CB 0.736 39.453 38.487 0.383 0.000 1.183 220 N HN 0.528 nan 8.380 nan 0.000 0.524 221 L N 0.141 121.537 121.223 0.289 0.000 2.333 221 L HA 0.762 5.103 4.340 0.002 0.000 0.263 221 L C 1.171 178.305 176.870 0.439 0.000 1.014 221 L CA -0.585 54.419 54.840 0.274 0.000 0.820 221 L CB 2.306 44.428 42.059 0.104 0.000 1.352 221 L HN 0.536 nan 8.230 nan 0.000 0.421 222 G N -0.310 108.759 108.800 0.449 0.000 2.380 222 G HA2 -0.251 3.710 3.960 0.002 0.000 0.197 222 G HA3 -0.251 3.710 3.960 0.002 0.000 0.197 222 G C 0.837 175.978 174.900 0.402 0.000 1.001 222 G CA 0.274 45.719 45.100 0.574 0.000 0.668 222 G HN 0.539 nan 8.290 nan 0.000 0.483 223 T N 1.613 116.350 114.554 0.305 0.000 2.699 223 T HA -0.148 4.203 4.350 0.002 0.000 0.268 223 T C 2.108 176.948 174.700 0.234 0.000 1.036 223 T CA 1.679 63.924 62.100 0.241 0.000 1.147 223 T CB -0.274 68.711 68.868 0.194 0.000 0.862 223 T HN 0.448 nan 8.240 nan 0.000 0.446 224 N N 1.142 119.982 118.700 0.233 0.000 2.409 224 N HA -0.046 4.695 4.740 0.002 0.000 0.179 224 N C 1.265 176.829 175.510 0.090 0.000 1.032 224 N CA 0.740 53.913 53.050 0.206 0.000 0.898 224 N CB -0.131 38.497 38.487 0.235 0.000 0.971 224 N HN 0.502 nan 8.380 nan 0.000 0.441 225 D N -0.485 119.946 120.400 0.052 0.000 2.317 225 D HA -0.022 4.619 4.640 0.002 0.000 0.211 225 D C 0.300 176.170 176.300 -0.716 0.000 0.966 225 D CA 0.717 54.561 54.000 -0.260 0.000 0.876 225 D CB 0.134 40.818 40.800 -0.194 0.000 0.927 225 D HN 0.282 nan 8.370 nan 0.000 0.519 226 F N -0.381 119.584 119.950 0.024 0.000 2.825 226 F HA 0.062 4.590 4.527 0.002 0.000 0.322 226 F C 1.878 177.750 175.800 0.120 0.000 1.127 226 F CA -0.251 57.789 58.000 0.068 0.000 1.164 226 F CB 0.442 39.338 39.000 -0.174 0.000 1.101 226 F HN -0.183 nan 8.300 nan 0.000 0.529 227 S N -1.776 114.030 115.700 0.177 0.000 2.503 227 S HA 0.024 4.495 4.470 0.002 0.000 0.217 227 S C 1.384 176.038 174.600 0.090 0.000 0.999 227 S CA 0.958 59.258 58.200 0.167 0.000 0.914 227 S CB -0.427 62.902 63.200 0.216 0.000 0.782 227 S HN 0.349 nan 8.310 nan 0.000 0.520 228 T N -1.381 113.158 114.554 -0.025 0.000 3.426 228 T HA 0.352 4.703 4.350 0.002 0.000 0.195 228 T C 0.660 175.219 174.700 -0.235 0.000 0.963 228 T CA 0.328 62.349 62.100 -0.130 0.000 1.154 228 T CB -0.362 68.379 68.868 -0.211 0.000 1.377 228 T HN 0.191 nan 8.240 nan 0.000 0.342 229 S N 0.561 116.135 115.700 -0.210 0.000 2.610 229 S HA 0.620 5.091 4.470 0.002 0.000 0.273 229 S C -1.277 173.247 174.600 -0.127 0.000 1.274 229 S CA -0.769 57.289 58.200 -0.235 0.000 1.023 229 S CB -0.204 62.900 63.200 -0.161 0.000 0.962 229 S HN 0.268 nan 8.310 nan 0.000 0.523 230 F N 2.452 122.327 119.950 -0.124 0.000 2.410 230 F HA 0.532 5.060 4.527 0.002 0.000 0.349 230 F C 0.933 176.584 175.800 -0.249 0.000 1.117 230 F CA -1.611 56.303 58.000 -0.143 0.000 1.104 230 F CB 0.505 39.553 39.000 0.080 0.000 1.122 230 F HN 0.682 nan 8.300 nan 0.000 0.483 231 A N 2.508 125.041 122.820 -0.479 0.000 2.483 231 A HA 0.132 4.453 4.320 0.002 0.000 0.238 231 A C 0.053 177.675 177.584 0.063 0.000 1.070 231 A CA -0.421 51.450 52.037 -0.277 0.000 0.770 231 A CB -0.199 18.540 19.000 -0.435 0.000 1.008 231 A HN 0.776 nan 8.150 nan 0.000 0.497 232 D N 0.940 121.392 120.400 0.087 0.000 2.458 232 D HA 0.045 4.686 4.640 0.002 0.000 0.243 232 D C 1.211 177.583 176.300 0.120 0.000 1.146 232 D CA 0.318 54.385 54.000 0.112 0.000 0.877 232 D CB 0.686 41.521 40.800 0.059 0.000 1.176 232 D HN 0.563 nan 8.370 nan 0.000 0.461 233 K N 2.022 122.425 120.400 0.006 0.000 2.032 233 K HA -0.185 4.136 4.320 0.002 0.000 0.209 233 K C 1.551 178.019 176.600 -0.220 0.000 1.048 233 K CA 1.596 57.643 56.287 -0.401 0.000 0.927 233 K CB -0.128 31.985 32.500 -0.646 0.000 0.712 233 K HN 0.519 nan 8.250 nan 0.000 0.441 234 T N 1.017 115.504 114.554 -0.111 0.000 2.708 234 T HA -0.152 4.199 4.350 0.002 0.000 0.266 234 T C 1.764 176.457 174.700 -0.012 0.000 1.037 234 T CA 1.726 63.788 62.100 -0.064 0.000 1.146 234 T CB -0.125 68.716 68.868 -0.044 0.000 0.865 234 T HN 0.321 nan 8.240 nan 0.000 0.435 235 K N -0.155 120.262 120.400 0.028 0.000 2.057 235 K HA -0.081 4.240 4.320 0.002 0.000 0.207 235 K C 2.001 178.662 176.600 0.102 0.000 1.049 235 K CA 1.267 57.587 56.287 0.054 0.000 0.931 235 K CB -0.286 32.252 32.500 0.062 0.000 0.714 235 K HN 0.286 nan 8.250 nan 0.000 0.440 236 F N 0.592 120.561 119.950 0.032 0.000 2.113 236 F HA -0.164 4.364 4.527 0.002 0.000 0.297 236 F C 1.798 177.684 175.800 0.143 0.000 1.103 236 F CA 1.138 59.218 58.000 0.134 0.000 1.248 236 F CB -0.344 38.842 39.000 0.309 0.000 0.999 236 F HN -0.215 nan 8.300 nan 0.000 0.475 237 V N -0.250 119.702 119.914 0.063 0.000 2.332 237 V HA -0.336 3.785 4.120 0.002 0.000 0.248 237 V C 2.329 178.385 176.094 -0.063 0.000 1.055 237 V CA 2.444 64.722 62.300 -0.037 0.000 1.038 237 V CB -1.134 30.651 31.823 -0.062 0.000 0.651 237 V HN 0.428 nan 8.190 nan 0.000 0.450 238 T N 0.097 114.621 114.554 -0.051 0.000 2.777 238 T HA -0.106 4.245 4.350 0.002 0.000 0.266 238 T C 2.060 176.725 174.700 -0.058 0.000 1.040 238 T CA 1.509 63.582 62.100 -0.045 0.000 1.141 238 T CB -0.376 68.473 68.868 -0.032 0.000 0.868 238 T HN 0.572 nan 8.240 nan 0.000 0.444 239 A N 0.083 122.853 122.820 -0.083 0.000 1.902 239 A HA -0.101 4.220 4.320 0.002 0.000 0.217 239 A C 2.079 179.574 177.584 -0.149 0.000 1.181 239 A CA 1.411 53.379 52.037 -0.115 0.000 0.623 239 A CB -1.007 17.919 19.000 -0.123 0.000 0.818 239 A HN 0.631 nan 8.150 nan 0.000 0.443 240 Y N 0.281 120.380 120.300 -0.334 0.000 2.163 240 Y HA -0.176 4.375 4.550 0.002 0.000 0.288 240 Y C 2.414 178.209 175.900 -0.176 0.000 1.136 240 Y CA 1.944 59.861 58.100 -0.304 0.000 1.147 240 Y CB -0.034 38.179 38.460 -0.411 0.000 0.987 240 Y HN 0.250 nan 8.280 nan 0.000 0.509 241 K N -0.094 120.354 120.400 0.079 0.000 2.097 241 K HA -0.185 4.136 4.320 0.002 0.000 0.206 241 K C 1.632 178.220 176.600 -0.020 0.000 1.049 241 K CA 1.430 57.732 56.287 0.026 0.000 0.933 241 K CB -0.190 32.300 32.500 -0.015 0.000 0.717 241 K HN 0.279 nan 8.250 nan 0.000 0.442 242 N N 1.133 119.806 118.700 -0.046 0.000 2.120 242 N HA -0.160 4.581 4.740 0.002 0.000 0.188 242 N C 1.652 177.104 175.510 -0.097 0.000 1.024 242 N CA 0.822 53.832 53.050 -0.066 0.000 0.852 242 N CB -0.268 38.179 38.487 -0.065 0.000 1.003 242 N HN 0.059 nan 8.380 nan 0.000 0.424 243 L N 1.098 122.240 121.223 -0.135 0.000 2.017 243 L HA 0.025 4.366 4.340 0.002 0.000 0.208 243 L C 1.889 178.660 176.870 -0.166 0.000 1.073 243 L CA 1.316 56.031 54.840 -0.209 0.000 0.745 243 L CB -0.606 41.258 42.059 -0.325 0.000 0.894 243 L HN 0.122 nan 8.230 nan 0.000 0.432 244 I N -0.984 119.538 120.570 -0.080 0.000 2.264 244 I HA -0.328 3.843 4.170 0.002 0.000 0.248 244 I C 2.391 178.469 176.117 -0.064 0.000 1.111 244 I CA 1.429 62.708 61.300 -0.036 0.000 1.382 244 I CB -0.453 37.564 38.000 0.028 0.000 1.060 244 I HN 0.249 nan 8.210 nan 0.000 0.418 245 S N 0.094 115.752 115.700 -0.070 0.000 2.382 245 S HA -0.220 4.251 4.470 0.002 0.000 0.228 245 S C 1.890 176.428 174.600 -0.104 0.000 1.027 245 S CA 1.536 59.690 58.200 -0.076 0.000 0.991 245 S CB -0.186 62.974 63.200 -0.066 0.000 0.823 245 S HN 0.426 nan 8.310 nan 0.000 0.469 246 E N 1.360 121.485 120.200 -0.124 0.000 2.072 246 E HA -0.068 4.283 4.350 0.002 0.000 0.191 246 E C 1.878 178.350 176.600 -0.213 0.000 0.985 246 E CA 1.054 57.358 56.400 -0.159 0.000 0.801 246 E CB -0.455 29.167 29.700 -0.129 0.000 0.750 246 E HN 0.232 nan 8.360 nan 0.000 0.452 247 V N 0.837 120.646 119.914 -0.174 0.000 2.287 247 V HA -0.245 3.877 4.120 0.002 0.000 0.248 247 V C 2.567 178.549 176.094 -0.187 0.000 1.053 247 V CA 2.055 64.254 62.300 -0.170 0.000 1.027 247 V CB -0.591 31.227 31.823 -0.009 0.000 0.646 247 V HN 0.184 nan 8.190 nan 0.000 0.447 248 R N 0.325 120.765 120.500 -0.099 0.000 2.096 248 R HA -0.133 4.208 4.340 0.002 0.000 0.235 248 R C 2.377 178.622 176.300 -0.091 0.000 1.127 248 R CA 1.741 57.804 56.100 -0.062 0.000 0.968 248 R CB -0.775 29.490 30.300 -0.058 0.000 0.861 248 R HN 0.517 nan 8.270 nan 0.000 0.440 249 R N -0.106 120.312 120.500 -0.137 0.000 2.083 249 R HA -0.102 4.239 4.340 0.002 0.000 0.237 249 R C 1.484 177.683 176.300 -0.169 0.000 1.137 249 R CA 2.273 58.289 56.100 -0.140 0.000 0.951 249 R CB -0.268 29.938 30.300 -0.157 0.000 0.851 249 R HN 0.358 nan 8.270 nan 0.000 0.434 250 N N -1.589 116.916 118.700 -0.325 0.000 2.333 250 N HA -0.080 4.661 4.740 0.002 0.000 0.178 250 N C -0.502 174.945 175.510 -0.105 0.000 1.018 250 N CA 0.710 53.544 53.050 -0.360 0.000 0.882 250 N CB 0.326 38.344 38.487 -0.781 0.000 0.984 250 N HN 0.182 nan 8.380 nan 0.000 0.434 251 Y N -1.217 119.131 120.300 0.080 0.000 2.662 251 Y HA 0.398 4.949 4.550 0.002 0.000 0.358 251 Y C -2.217 173.704 175.900 0.035 0.000 1.041 251 Y CA -3.065 55.086 58.100 0.084 0.000 1.184 251 Y CB 0.816 39.353 38.460 0.127 0.000 1.114 251 Y HN -0.059 nan 8.280 nan 0.000 0.650 252 P HA -0.113 nan 4.420 nan 0.000 0.219 252 P C 0.555 177.873 177.300 0.029 0.000 1.146 252 P CA 1.660 64.788 63.100 0.047 0.000 0.808 252 P CB 0.499 32.217 31.700 0.031 0.000 0.779 253 D N -1.702 118.732 120.400 0.056 0.000 2.369 253 D HA 0.170 4.811 4.640 0.002 0.000 0.211 253 D C 0.770 177.052 176.300 -0.029 0.000 1.077 253 D CA -0.001 53.998 54.000 -0.000 0.000 0.842 253 D CB -0.119 40.700 40.800 0.031 0.000 0.947 253 D HN 0.052 nan 8.370 nan 0.000 0.509 254 A N 0.929 123.784 122.820 0.058 0.000 2.445 254 A HA 0.083 4.405 4.320 0.002 0.000 0.242 254 A C 0.130 177.700 177.584 -0.025 0.000 1.075 254 A CA 0.033 52.122 52.037 0.088 0.000 0.777 254 A CB 0.104 19.224 19.000 0.200 0.000 1.013 254 A HN 0.170 nan 8.150 nan 0.000 0.493 255 H N 1.380 120.491 119.070 0.069 0.000 2.668 255 H HA 0.324 4.881 4.556 0.002 0.000 0.303 255 H C -0.632 174.730 175.328 0.058 0.000 1.074 255 H CA 0.284 56.368 56.048 0.061 0.000 1.406 255 H CB 0.778 30.663 29.762 0.205 0.000 1.442 255 H HN 0.457 nan 8.280 nan 0.000 0.482 256 I N 4.858 125.382 120.570 -0.077 0.000 2.355 256 I HA 0.138 4.309 4.170 0.002 0.000 0.288 256 I C -0.504 175.563 176.117 -0.083 0.000 0.999 256 I CA -0.445 60.863 61.300 0.012 0.000 1.163 256 I CB 0.697 38.688 38.000 -0.016 0.000 1.316 256 I HN 0.316 nan 8.210 nan 0.000 0.454 257 F N 5.094 125.155 119.950 0.184 0.000 2.385 257 F HA 0.324 4.852 4.527 0.002 0.000 0.360 257 F C 0.173 176.074 175.800 0.168 0.000 1.122 257 F CA -0.596 57.522 58.000 0.197 0.000 1.090 257 F CB 1.006 40.097 39.000 0.152 0.000 1.150 257 F HN 0.367 nan 8.300 nan 0.000 0.472 258 C N 3.320 122.780 119.300 0.267 0.000 2.246 258 C HA 0.525 4.986 4.460 0.002 0.000 0.329 258 C C 0.037 175.103 174.990 0.127 0.000 1.221 258 C CA -1.111 58.078 59.018 0.284 0.000 1.697 258 C CB -1.166 26.720 27.740 0.243 0.000 2.312 258 C HN 0.821 nan 8.230 nan 0.000 0.509 259 C N 3.222 122.633 119.300 0.184 0.000 2.391 259 C HA 0.820 5.281 4.460 0.002 0.000 0.339 259 C C 0.079 175.134 174.990 0.107 0.000 1.205 259 C CA -0.482 58.547 59.018 0.019 0.000 1.937 259 C CB 0.913 28.802 27.740 0.250 0.000 2.341 259 C HN 0.695 nan 8.230 nan 0.000 0.516 260 V N 2.485 122.368 119.914 -0.051 0.000 2.577 260 V HA 0.943 5.064 4.120 0.002 0.000 0.303 260 V C 0.292 176.466 176.094 0.133 0.000 1.042 260 V CA 0.650 63.008 62.300 0.095 0.000 0.872 260 V CB 1.152 33.055 31.823 0.133 0.000 0.998 260 V HN 1.476 nan 8.190 nan 0.000 0.423 261 G N 6.190 115.106 108.800 0.194 0.000 2.423 261 G HA2 0.085 4.046 3.960 0.002 0.000 0.684 261 G HA3 0.085 4.046 3.960 0.002 0.000 0.684 261 G C -2.998 171.985 174.900 0.138 0.000 1.309 261 G CA -0.083 45.132 45.100 0.192 0.000 0.950 261 G HN 0.523 nan 8.290 nan 0.000 0.587 262 P HA 0.268 nan 4.420 nan 0.000 0.278 262 P C 1.051 178.410 177.300 0.098 0.000 1.502 262 P CA -0.023 63.121 63.100 0.073 0.000 1.114 262 P CB 0.239 31.940 31.700 0.003 0.000 1.541 263 M N -1.039 118.620 119.600 0.100 0.000 2.461 263 M HA 0.178 4.659 4.480 0.002 0.000 0.255 263 M C 0.940 177.344 176.300 0.173 0.000 1.137 263 M CA 0.197 55.574 55.300 0.127 0.000 1.086 263 M CB 0.265 32.903 32.600 0.062 0.000 1.356 263 M HN -0.091 nan 8.290 nan 0.000 0.487 264 L N 2.092 123.398 121.223 0.138 0.000 2.467 264 L HA 0.097 4.439 4.340 0.002 0.000 0.270 264 L C -0.523 176.445 176.870 0.164 0.000 1.205 264 L CA -0.003 54.896 54.840 0.099 0.000 0.828 264 L CB 0.322 42.375 42.059 -0.011 0.000 1.101 264 L HN 0.321 nan 8.230 nan 0.000 0.479 265 W N 1.615 122.903 121.300 -0.021 0.000 3.075 265 W HA 0.604 5.266 4.660 0.003 0.000 0.334 265 W C 0.130 176.634 176.519 -0.024 0.000 1.243 265 W CA -0.340 56.993 57.345 -0.020 0.000 1.170 265 W CB 0.068 29.511 29.460 -0.028 0.000 1.452 265 W HN 0.791 nan 8.180 nan 0.000 0.572 266 G N 1.405 110.249 108.800 0.073 0.000 2.596 266 G HA2 -0.359 3.602 3.960 0.002 0.000 0.295 266 G HA3 -0.359 3.602 3.960 0.002 0.000 0.295 266 G C 0.634 175.328 174.900 -0.343 0.000 1.240 266 G CA 1.557 46.585 45.100 -0.120 0.000 0.985 266 G HN 0.867 nan 8.290 nan 0.000 0.555 267 T N 1.456 115.768 114.554 -0.403 0.000 2.904 267 T HA 0.134 4.485 4.350 0.002 0.000 0.267 267 T C 2.534 176.759 174.700 -0.792 0.000 1.059 267 T CA 2.142 63.988 62.100 -0.423 0.000 1.137 267 T CB -0.707 68.047 68.868 -0.191 0.000 0.879 267 T HN 1.310 nan 8.240 nan 0.000 0.467 268 G N 1.712 110.023 108.800 -0.815 0.000 2.440 268 G HA2 -0.170 3.791 3.960 0.002 0.000 0.218 268 G HA3 -0.170 3.791 3.960 0.002 0.000 0.218 268 G C 1.507 175.977 174.900 -0.717 0.000 1.154 268 G CA 0.833 45.445 45.100 -0.813 0.000 0.767 268 G HN 0.424 nan 8.290 nan 0.000 0.552 269 L N 0.904 121.814 121.223 -0.522 0.000 2.027 269 L HA 0.015 4.356 4.340 0.002 0.000 0.206 269 L C 2.149 178.763 176.870 -0.427 0.000 1.074 269 L CA 2.208 56.828 54.840 -0.367 0.000 0.745 269 L CB -0.586 41.363 42.059 -0.183 0.000 0.898 269 L HN 0.085 nan 8.230 nan 0.000 0.433 270 D N -0.280 119.865 120.400 -0.426 0.000 2.123 270 D HA -0.214 4.427 4.640 0.002 0.000 0.196 270 D C 2.304 178.251 176.300 -0.589 0.000 0.992 270 D CA 1.899 55.658 54.000 -0.403 0.000 0.833 270 D CB -0.254 40.359 40.800 -0.312 0.000 0.954 270 D HN 0.392 nan 8.370 nan 0.000 0.455 271 L N 0.112 120.821 121.223 -0.856 0.000 2.005 271 L HA -0.137 4.204 4.340 0.002 0.000 0.207 271 L C 2.862 178.775 176.870 -1.595 0.000 1.072 271 L CA 0.770 54.847 54.840 -1.272 0.000 0.744 271 L CB -0.569 40.675 42.059 -1.358 0.000 0.895 271 L HN 0.158 nan 8.230 nan 0.000 0.433 272 C N 0.470 118.839 119.300 -1.552 0.000 2.413 272 C HA -0.200 4.261 4.460 0.002 0.000 0.276 272 C C 3.183 177.876 174.990 -0.496 0.000 1.236 272 C CA 1.288 59.583 59.018 -1.205 0.000 1.735 272 C CB -0.754 26.435 27.740 -0.918 0.000 2.031 272 C HN 0.495 nan 8.230 nan 0.000 0.474 273 R N 0.448 120.719 120.500 -0.382 0.000 2.080 273 R HA -0.153 4.188 4.340 0.002 0.000 0.236 273 R C 2.493 178.626 176.300 -0.278 0.000 1.137 273 R CA 2.350 58.350 56.100 -0.166 0.000 0.943 273 R CB -0.839 29.387 30.300 -0.122 0.000 0.846 273 R HN 0.586 nan 8.270 nan 0.000 0.431 274 S N -0.593 114.899 115.700 -0.347 0.000 2.365 274 S HA -0.195 4.276 4.470 0.002 0.000 0.225 274 S C 1.914 176.478 174.600 -0.059 0.000 1.039 274 S CA 1.398 59.447 58.200 -0.251 0.000 1.033 274 S CB -0.420 62.618 63.200 -0.270 0.000 0.887 274 S HN 0.522 nan 8.310 nan 0.000 0.447 275 Y N 1.236 121.437 120.300 -0.164 0.000 2.242 275 Y HA 0.074 4.625 4.550 0.002 0.000 0.291 275 Y C 2.693 178.572 175.900 -0.035 0.000 1.137 275 Y CA 0.164 58.247 58.100 -0.028 0.000 1.181 275 Y CB -1.274 37.277 38.460 0.152 0.000 0.989 275 Y HN 0.141 nan 8.280 nan 0.000 0.527 276 V N -0.818 119.165 119.914 0.115 0.000 2.453 276 V HA -0.218 3.903 4.120 0.002 0.000 0.247 276 V C 2.187 178.204 176.094 -0.127 0.000 1.048 276 V CA 2.148 64.422 62.300 -0.043 0.000 1.049 276 V CB -1.025 30.885 31.823 0.145 0.000 0.672 276 V HN 0.370 nan 8.190 nan 0.000 0.457 277 T N -0.296 114.086 114.554 -0.285 0.000 2.788 277 T HA -0.245 4.106 4.350 0.002 0.000 0.268 277 T C 1.863 176.425 174.700 -0.231 0.000 1.044 277 T CA 1.898 63.718 62.100 -0.467 0.000 1.139 277 T CB -0.143 68.319 68.868 -0.677 0.000 0.867 277 T HN 0.673 nan 8.240 nan 0.000 0.454 278 E N 0.452 120.565 120.200 -0.145 0.000 2.106 278 E HA -0.101 4.250 4.350 0.002 0.000 0.192 278 E C 2.132 178.673 176.600 -0.099 0.000 0.984 278 E CA 0.791 57.135 56.400 -0.094 0.000 0.806 278 E CB -0.087 29.591 29.700 -0.036 0.000 0.750 278 E HN 0.244 nan 8.360 nan 0.000 0.458 279 V N 0.410 120.252 119.914 -0.121 0.000 2.343 279 V HA -0.232 3.889 4.120 0.002 0.000 0.247 279 V C 2.369 178.385 176.094 -0.130 0.000 1.051 279 V CA 1.441 63.653 62.300 -0.148 0.000 1.036 279 V CB -0.204 31.446 31.823 -0.288 0.000 0.654 279 V HN 0.228 nan 8.190 nan 0.000 0.451 280 V N 0.499 120.338 119.914 -0.126 0.000 2.307 280 V HA -0.221 3.900 4.120 0.002 0.000 0.245 280 V C 2.349 178.388 176.094 -0.090 0.000 1.045 280 V CA 2.068 64.315 62.300 -0.089 0.000 1.024 280 V CB -0.871 30.942 31.823 -0.017 0.000 0.651 280 V HN 0.543 nan 8.190 nan 0.000 0.449 281 N N 0.434 119.078 118.700 -0.093 0.000 2.104 281 N HA -0.173 4.568 4.740 0.002 0.000 0.190 281 N C 1.544 177.010 175.510 -0.074 0.000 1.024 281 N CA 1.701 54.702 53.050 -0.082 0.000 0.853 281 N CB -0.480 37.953 38.487 -0.089 0.000 1.008 281 N HN 0.475 nan 8.380 nan 0.000 0.424 282 D N 0.081 120.435 120.400 -0.076 0.000 2.097 282 D HA -0.052 4.590 4.640 0.002 0.000 0.197 282 D C 2.062 178.321 176.300 -0.069 0.000 0.984 282 D CA 0.604 54.563 54.000 -0.067 0.000 0.826 282 D CB -0.543 40.217 40.800 -0.066 0.000 0.973 282 D HN 0.212 nan 8.370 nan 0.000 0.460 283 C N 0.897 120.149 119.300 -0.080 0.000 2.413 283 C HA -0.097 4.364 4.460 0.002 0.000 0.276 283 C C 2.432 177.367 174.990 -0.092 0.000 1.236 283 C CA 0.432 59.398 59.018 -0.087 0.000 1.735 283 C CB -1.035 26.643 27.740 -0.104 0.000 2.031 283 C HN 0.349 nan 8.230 nan 0.000 0.474 284 N N 0.565 119.207 118.700 -0.096 0.000 2.120 284 N HA -0.085 4.656 4.740 0.002 0.000 0.188 284 N C 1.863 177.334 175.510 -0.064 0.000 1.024 284 N CA 1.127 54.124 53.050 -0.088 0.000 0.852 284 N CB -0.430 38.013 38.487 -0.075 0.000 1.003 284 N HN 0.540 nan 8.380 nan 0.000 0.424 285 R N -0.095 120.371 120.500 -0.057 0.000 2.189 285 R HA 0.167 4.508 4.340 0.002 0.000 0.218 285 R C 1.446 177.719 176.300 -0.045 0.000 1.074 285 R CA 0.458 56.531 56.100 -0.046 0.000 0.991 285 R CB -0.009 30.265 30.300 -0.044 0.000 0.883 285 R HN 0.049 nan 8.270 nan 0.000 0.457 286 S N -0.664 115.005 115.700 -0.052 0.000 2.607 286 S HA 0.057 4.529 4.470 0.002 0.000 0.224 286 S C 1.214 175.784 174.600 -0.049 0.000 0.969 286 S CA 0.782 58.952 58.200 -0.049 0.000 0.927 286 S CB 0.497 63.665 63.200 -0.053 0.000 0.772 286 S HN 0.701 nan 8.310 nan 0.000 0.533 287 G N 1.651 110.419 108.800 -0.052 0.000 2.258 287 G HA2 -0.231 3.730 3.960 0.002 0.000 0.233 287 G HA3 -0.231 3.730 3.960 0.002 0.000 0.233 287 G C 0.046 174.906 174.900 -0.067 0.000 1.006 287 G CA 0.051 45.120 45.100 -0.051 0.000 0.620 287 G HN 0.513 nan 8.290 nan 0.000 0.511 288 D N 1.492 121.841 120.400 -0.084 0.000 2.416 288 D HA 0.349 4.990 4.640 0.002 0.000 0.240 288 D C 1.753 177.959 176.300 -0.155 0.000 1.250 288 D CA -0.199 53.731 54.000 -0.117 0.000 0.967 288 D CB -0.261 40.466 40.800 -0.121 0.000 1.059 288 D HN 0.349 nan 8.370 nan 0.000 0.512 289 L N 2.401 123.537 121.223 -0.144 0.000 2.599 289 L HA 0.069 4.410 4.340 0.002 0.000 0.230 289 L C 1.255 177.958 176.870 -0.278 0.000 1.141 289 L CA 0.402 55.155 54.840 -0.145 0.000 0.877 289 L CB 0.023 42.049 42.059 -0.056 0.000 1.009 289 L HN 0.046 nan 8.230 nan 0.000 0.447 290 K N 0.451 120.617 120.400 -0.389 0.000 2.965 290 K HA 0.325 4.646 4.320 0.002 0.000 0.216 290 K C -0.909 175.146 176.600 -0.908 0.000 1.164 290 K CA -0.112 55.804 56.287 -0.617 0.000 1.153 290 K CB 0.877 33.105 32.500 -0.454 0.000 1.045 290 K HN -0.076 nan 8.250 nan 0.000 0.460 291 V N 1.573 120.868 119.914 -1.032 0.000 2.525 291 V HA 0.409 4.531 4.120 0.002 0.000 0.299 291 V C -1.155 174.435 176.094 -0.839 0.000 1.034 291 V CA -0.975 60.873 62.300 -0.753 0.000 0.863 291 V CB 0.875 32.495 31.823 -0.339 0.000 0.999 291 V HN 0.180 nan 8.190 nan 0.000 0.423 292 Y N 3.556 123.718 120.300 -0.230 0.000 2.570 292 Y HA 0.680 5.231 4.550 0.002 0.000 0.345 292 Y C -0.588 175.314 175.900 0.004 0.000 1.014 292 Y CA -1.386 56.612 58.100 -0.170 0.000 1.063 292 Y CB 1.802 40.024 38.460 -0.396 0.000 1.272 292 Y HN 0.594 nan 8.280 nan 0.000 0.477 293 F N 1.893 121.903 119.950 0.101 0.000 2.436 293 F HA 0.781 5.309 4.527 0.002 0.000 0.340 293 F C -1.242 174.596 175.800 0.062 0.000 1.113 293 F CA -1.017 57.015 58.000 0.053 0.000 1.022 293 F CB 0.874 39.871 39.000 -0.005 0.000 1.128 293 F HN 0.209 nan 8.300 nan 0.000 0.466 294 V N 5.400 124.846 119.914 -0.780 0.000 2.588 294 V HA 0.365 4.486 4.120 0.002 0.000 0.304 294 V C -0.904 174.504 176.094 -1.143 0.000 1.042 294 V CA -0.901 60.949 62.300 -0.749 0.000 0.877 294 V CB 1.733 33.281 31.823 -0.459 0.000 0.996 294 V HN 0.779 nan 8.190 nan 0.000 0.425 295 E N 3.284 122.992 120.200 -0.819 0.000 2.176 295 E HA 0.545 4.896 4.350 0.002 0.000 0.267 295 E C -1.679 174.660 176.600 -0.435 0.000 0.893 295 E CA -0.627 55.448 56.400 -0.542 0.000 0.761 295 E CB 1.200 30.809 29.700 -0.151 0.000 1.133 295 E HN 0.507 nan 8.360 nan 0.000 0.409 296 F N 5.458 125.342 119.950 -0.110 0.000 2.404 296 F HA 0.320 4.848 4.527 0.002 0.000 0.358 296 F C -1.854 173.920 175.800 -0.044 0.000 1.120 296 F CA -2.348 55.602 58.000 -0.083 0.000 1.144 296 F CB 0.684 39.609 39.000 -0.125 0.000 1.133 296 F HN 0.335 nan 8.300 nan 0.000 0.495 297 P HA -0.108 nan 4.420 nan 0.000 0.265 297 P C -0.305 177.052 177.300 0.094 0.000 1.187 297 P CA -0.010 63.141 63.100 0.085 0.000 0.766 297 P CB 0.448 32.186 31.700 0.063 0.000 0.820 298 Q N 2.624 122.479 119.800 0.092 0.000 2.304 298 Q HA -0.080 4.261 4.340 0.002 0.000 0.301 298 Q C 0.220 176.276 176.000 0.093 0.000 1.063 298 Q CA 0.139 56.008 55.803 0.109 0.000 0.947 298 Q CB 0.407 29.224 28.738 0.131 0.000 1.201 298 Q HN 0.405 nan 8.270 nan 0.000 0.389 299 Q N 2.123 121.981 119.800 0.098 0.000 2.373 299 Q HA 0.057 4.398 4.340 0.002 0.000 0.255 299 Q C -0.536 175.515 176.000 0.086 0.000 0.980 299 Q CA 0.072 55.899 55.803 0.041 0.000 0.882 299 Q CB 0.648 29.381 28.738 -0.009 0.000 1.249 299 Q HN 0.659 nan 8.270 nan 0.000 0.438 300 D N 0.604 121.007 120.400 0.005 0.000 2.540 300 D HA 0.193 4.834 4.640 0.002 0.000 0.229 300 D C 0.992 177.302 176.300 0.016 0.000 1.250 300 D CA 0.154 54.186 54.000 0.053 0.000 0.817 300 D CB 0.512 41.334 40.800 0.037 0.000 1.060 300 D HN 0.878 nan 8.370 nan 0.000 0.508 301 G N 0.836 109.534 108.800 -0.171 0.000 2.268 301 G HA2 -0.390 3.571 3.960 0.002 0.000 0.240 301 G HA3 -0.390 3.571 3.960 0.002 0.000 0.240 301 G C 1.344 176.123 174.900 -0.201 0.000 1.010 301 G CA 0.762 45.717 45.100 -0.240 0.000 0.618 301 G HN 0.778 nan 8.290 nan 0.000 0.516 302 S N 0.159 115.781 115.700 -0.130 0.000 2.474 302 S HA 0.085 4.556 4.470 0.002 0.000 0.235 302 S C 1.821 176.358 174.600 -0.105 0.000 0.997 302 S CA 2.077 60.224 58.200 -0.088 0.000 0.949 302 S CB -0.401 62.769 63.200 -0.050 0.000 0.766 302 S HN 1.517 nan 8.310 nan 0.000 0.517 303 T N -1.958 112.501 114.554 -0.159 0.000 3.174 303 T HA 0.598 4.949 4.350 0.002 0.000 0.269 303 T C 1.007 175.590 174.700 -0.194 0.000 1.017 303 T CA 0.049 62.065 62.100 -0.140 0.000 0.899 303 T CB -0.139 68.660 68.868 -0.116 0.000 1.077 303 T HN 1.139 nan 8.240 nan 0.000 0.552 304 G N 0.917 109.548 108.800 -0.282 0.000 2.741 304 G HA2 -0.041 3.920 3.960 0.002 0.000 0.222 304 G HA3 -0.041 3.920 3.960 0.002 0.000 0.222 304 G C -1.174 173.434 174.900 -0.486 0.000 1.364 304 G CA -0.809 44.129 45.100 -0.270 0.000 0.866 304 G HN 0.476 nan 8.290 nan 0.000 0.555 305 Y N -0.573 119.679 120.300 -0.080 0.000 2.524 305 Y HA 0.624 5.176 4.550 0.002 0.000 0.347 305 Y C 1.059 176.936 175.900 -0.038 0.000 1.005 305 Y CA 0.082 58.136 58.100 -0.076 0.000 1.025 305 Y CB 1.880 40.215 38.460 -0.209 0.000 1.275 305 Y HN 1.023 nan 8.280 nan 0.000 0.460 306 G N 0.245 109.170 108.800 0.210 0.000 2.532 306 G HA2 0.359 4.320 3.960 0.002 0.000 0.291 306 G HA3 0.359 4.320 3.960 0.002 0.000 0.291 306 G C -0.844 174.185 174.900 0.215 0.000 1.349 306 G CA -0.877 44.335 45.100 0.186 0.000 1.038 306 G HN 0.634 nan 8.290 nan 0.000 0.518 307 E N 0.550 120.895 120.200 0.242 0.000 2.452 307 E HA 0.070 4.421 4.350 0.002 0.000 0.261 307 E C -0.514 176.393 176.600 0.512 0.000 0.987 307 E CA 0.352 56.926 56.400 0.290 0.000 0.926 307 E CB 0.351 30.200 29.700 0.248 0.000 0.934 307 E HN 0.395 nan 8.360 nan 0.000 0.452 308 D N 2.307 122.929 120.400 0.370 0.000 2.772 308 D HA -0.226 4.415 4.640 0.002 0.000 0.233 308 D C -0.562 176.000 176.300 0.437 0.000 1.143 308 D CA 1.097 55.359 54.000 0.437 0.000 0.700 308 D CB -1.022 40.080 40.800 0.503 0.000 1.076 308 D HN 0.805 nan 8.370 nan 0.000 0.430 309 W N -2.952 118.358 121.300 0.017 0.000 1.828 309 W HA -0.262 4.398 4.660 0.001 0.000 0.253 309 W C 0.806 177.336 176.519 0.017 0.000 1.019 309 W CA 0.652 57.959 57.345 -0.065 0.000 0.447 309 W CB -2.466 26.868 29.460 -0.209 0.000 2.033 309 W HN 0.337 nan 8.180 nan 0.000 1.268 310 H N 0.491 119.734 119.070 0.288 0.000 2.679 310 H HA 0.314 4.871 4.556 0.002 0.000 0.369 310 H C -1.688 173.761 175.328 0.202 0.000 1.178 310 H CA -1.040 55.135 56.048 0.212 0.000 1.419 310 H CB -0.240 29.632 29.762 0.184 0.000 1.458 310 H HN -0.355 nan 8.280 nan 0.000 0.605 311 P HA -0.004 nan 4.420 nan 0.000 0.268 311 P C -0.456 176.918 177.300 0.122 0.000 1.204 311 P CA -0.159 62.947 63.100 0.011 0.000 0.768 311 P CB 0.659 32.125 31.700 -0.390 0.000 0.842 312 S N 2.734 118.474 115.700 0.066 0.000 2.596 312 S HA 0.158 4.629 4.470 0.002 0.000 0.260 312 S C 1.435 176.141 174.600 0.175 0.000 1.336 312 S CA -0.397 57.862 58.200 0.099 0.000 0.993 312 S CB -0.085 63.119 63.200 0.007 0.000 0.923 312 S HN 0.317 nan 8.310 nan 0.000 0.567 313 I N 1.040 121.701 120.570 0.152 0.000 2.194 313 I HA -0.242 3.929 4.170 0.002 0.000 0.246 313 I C 2.837 179.018 176.117 0.106 0.000 1.093 313 I CA 1.707 63.094 61.300 0.145 0.000 1.355 313 I CB -0.968 37.062 38.000 0.050 0.000 1.046 313 I HN 0.869 nan 8.210 nan 0.000 0.413 314 A N 0.183 123.029 122.820 0.042 0.000 1.933 314 A HA -0.196 4.125 4.320 0.002 0.000 0.218 314 A C 2.361 179.944 177.584 -0.002 0.000 1.175 314 A CA 2.382 54.425 52.037 0.011 0.000 0.628 314 A CB -0.952 18.037 19.000 -0.018 0.000 0.814 314 A HN 0.386 nan 8.150 nan 0.000 0.444 315 T N -1.072 113.461 114.554 -0.034 0.000 2.812 315 T HA -0.094 4.257 4.350 0.002 0.000 0.264 315 T C 1.811 176.444 174.700 -0.112 0.000 1.042 315 T CA 1.248 63.289 62.100 -0.097 0.000 1.140 315 T CB -0.446 68.326 68.868 -0.160 0.000 0.870 315 T HN 0.581 nan 8.240 nan 0.000 0.445 316 H N 1.553 120.611 119.070 -0.021 0.000 2.353 316 H HA -0.065 4.493 4.556 0.002 0.000 0.298 316 H C 2.478 177.815 175.328 0.015 0.000 1.103 316 H CA 1.548 57.600 56.048 0.008 0.000 1.293 316 H CB -0.074 29.712 29.762 0.039 0.000 1.372 316 H HN 0.502 nan 8.280 nan 0.000 0.501 317 Q N 0.083 119.956 119.800 0.121 0.000 2.079 317 Q HA -0.075 4.267 4.340 0.002 0.000 0.200 317 Q C 2.730 178.765 176.000 0.060 0.000 0.974 317 Q CA 0.727 56.574 55.803 0.074 0.000 0.840 317 Q CB 0.035 28.799 28.738 0.045 0.000 0.898 317 Q HN 0.375 nan 8.270 nan 0.000 0.430 318 L N -0.008 121.237 121.223 0.036 0.000 2.012 318 L HA -0.245 4.096 4.340 0.002 0.000 0.210 318 L C 2.499 179.413 176.870 0.072 0.000 1.073 318 L CA 1.256 56.120 54.840 0.039 0.000 0.748 318 L CB -0.389 41.679 42.059 0.014 0.000 0.891 318 L HN 0.348 nan 8.230 nan 0.000 0.431 319 M N -0.794 118.813 119.600 0.012 0.000 2.108 319 M HA -0.235 4.246 4.480 0.002 0.000 0.261 319 M C 2.459 178.875 176.300 0.193 0.000 1.066 319 M CA 2.008 57.291 55.300 -0.030 0.000 1.107 319 M CB -0.498 31.768 32.600 -0.556 0.000 1.356 319 M HN 0.353 nan 8.290 nan 0.000 0.406 320 A N -0.260 122.667 122.820 0.179 0.000 1.930 320 A HA -0.125 4.196 4.320 0.002 0.000 0.217 320 A C 1.999 179.679 177.584 0.160 0.000 1.175 320 A CA 1.365 53.527 52.037 0.208 0.000 0.627 320 A CB -0.425 18.656 19.000 0.136 0.000 0.815 320 A HN 0.339 nan 8.150 nan 0.000 0.443 321 E N -0.279 119.993 120.200 0.120 0.000 2.106 321 E HA -0.167 4.184 4.350 0.002 0.000 0.192 321 E C 2.122 178.782 176.600 0.099 0.000 0.984 321 E CA 1.123 57.577 56.400 0.090 0.000 0.806 321 E CB -0.375 29.363 29.700 0.063 0.000 0.750 321 E HN 0.713 nan 8.360 nan 0.000 0.458 322 R N 0.406 120.989 120.500 0.139 0.000 2.066 322 R HA -0.111 4.230 4.340 0.002 0.000 0.232 322 R C 2.367 178.727 176.300 0.099 0.000 1.131 322 R CA 1.066 57.237 56.100 0.119 0.000 0.955 322 R CB -0.349 30.047 30.300 0.159 0.000 0.851 322 R HN 0.136 nan 8.270 nan 0.000 0.432 323 L N 0.978 122.330 121.223 0.215 0.000 2.056 323 L HA -0.087 4.254 4.340 0.002 0.000 0.207 323 L C 1.978 178.859 176.870 0.018 0.000 1.078 323 L CA 2.032 56.960 54.840 0.147 0.000 0.749 323 L CB -0.655 41.642 42.059 0.397 0.000 0.901 323 L HN 0.180 nan 8.230 nan 0.000 0.433 324 T N -0.047 114.552 114.554 0.077 0.000 2.684 324 T HA -0.226 4.125 4.350 0.002 0.000 0.267 324 T C 1.898 176.600 174.700 0.004 0.000 1.036 324 T CA 1.543 63.672 62.100 0.048 0.000 1.148 324 T CB -0.572 68.341 68.868 0.076 0.000 0.863 324 T HN 0.540 nan 8.240 nan 0.000 0.436 325 A N 1.545 124.370 122.820 0.008 0.000 1.902 325 A HA -0.119 4.202 4.320 0.002 0.000 0.217 325 A C 2.337 179.892 177.584 -0.047 0.000 1.181 325 A CA 1.267 53.300 52.037 -0.008 0.000 0.623 325 A CB -0.378 18.625 19.000 0.004 0.000 0.818 325 A HN 0.365 nan 8.150 nan 0.000 0.443 326 E N -0.036 120.118 120.200 -0.077 0.000 2.051 326 E HA -0.157 4.194 4.350 0.002 0.000 0.192 326 E C 2.025 178.525 176.600 -0.167 0.000 0.991 326 E CA 1.240 57.582 56.400 -0.097 0.000 0.799 326 E CB -0.396 29.242 29.700 -0.103 0.000 0.748 326 E HN 0.730 nan 8.360 nan 0.000 0.449 327 I N 1.164 121.527 120.570 -0.345 0.000 2.179 327 I HA -0.285 3.886 4.170 0.002 0.000 0.242 327 I C 2.451 178.426 176.117 -0.237 0.000 1.088 327 I CA 1.222 62.278 61.300 -0.407 0.000 1.357 327 I CB -0.219 37.516 38.000 -0.440 0.000 1.051 327 I HN 0.017 nan 8.210 nan 0.000 0.409 328 K N 0.526 120.864 120.400 -0.103 0.000 2.063 328 K HA -0.234 4.087 4.320 0.002 0.000 0.208 328 K C 2.014 178.576 176.600 -0.063 0.000 1.048 328 K CA 1.685 57.956 56.287 -0.025 0.000 0.928 328 K CB -0.428 32.090 32.500 0.030 0.000 0.713 328 K HN 0.398 nan 8.250 nan 0.000 0.442 329 N N 0.973 119.627 118.700 -0.076 0.000 2.043 329 N HA -0.184 4.557 4.740 0.002 0.000 0.193 329 N C 1.432 176.864 175.510 -0.130 0.000 1.037 329 N CA 1.327 54.329 53.050 -0.079 0.000 0.851 329 N CB 0.188 38.632 38.487 -0.071 0.000 1.027 329 N HN 0.058 nan 8.380 nan 0.000 0.422 330 K N 0.323 120.604 120.400 -0.198 0.000 2.167 330 K HA -0.004 4.317 4.320 0.002 0.000 0.203 330 K C 1.857 178.247 176.600 -0.349 0.000 1.052 330 K CA 0.477 56.589 56.287 -0.292 0.000 0.956 330 K CB -0.130 32.059 32.500 -0.518 0.000 0.735 330 K HN 0.242 nan 8.250 nan 0.000 0.451 331 L N -0.496 120.458 121.223 -0.448 0.000 2.513 331 L HA 0.196 4.537 4.340 0.002 0.000 0.222 331 L C 1.025 177.738 176.870 -0.261 0.000 1.096 331 L CA 0.745 55.210 54.840 -0.625 0.000 0.857 331 L CB 0.034 41.341 42.059 -1.254 0.000 1.026 331 L HN 0.394 nan 8.230 nan 0.000 0.469 332 G N -1.578 107.150 108.800 -0.120 0.000 2.176 332 G HA2 -0.283 3.678 3.960 0.002 0.000 0.252 332 G HA3 -0.283 3.678 3.960 0.002 0.000 0.252 332 G C -0.337 174.689 174.900 0.211 0.000 1.024 332 G CA -0.307 44.818 45.100 0.041 0.000 0.755 332 G HN 0.131 nan 8.290 nan 0.000 0.507 333 W N 0.281 121.561 121.300 -0.033 0.000 2.485 333 W HA 0.704 5.365 4.660 0.002 0.000 0.315 333 W C 1.123 177.633 176.519 -0.015 0.000 1.304 333 W CA -0.313 57.019 57.345 -0.022 0.000 1.345 333 W CB -0.795 28.649 29.460 -0.026 0.000 1.368 333 W HN 0.514 nan 8.180 nan 0.000 0.497 334 L N 0.000 121.322 121.223 0.165 0.000 2.949 334 L HA 0.000 4.341 4.340 0.002 0.000 0.249 334 L CA 0.000 54.889 54.840 0.082 0.000 0.813 334 L CB 0.000 42.100 42.059 0.069 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502