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 1wxd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLRFAVLGHP VAHSLSPAMH AFALESLGLE GSYEAWDTPL EALPGRLKEV DATA SEQUENCE RRAFRGVNLT LPLKEAALAH LDWVSPEAQR IGAVNTVLQV EGRLFGFNTD DATA SEQUENCE APGFLEALKA GGIPLKGPAL VLGAGGAGRA VAFALREAGL EVWVWNRTPQ DATA SEQUENCE RALALAEEFG LRAVPLEKAR EARLLVNATR VGLEDPSASP LPAELFPEEG DATA SEQUENCE AAVDLVYRPL WTRFLREAKA KGLKVQTGLP MLAWQGALAF RLWTGLLPDP DATA SEQUENCE SGMEEAARRA LGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.177 176.300 -0.206 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.121 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.115 0.000 1.302 2 L N 3.786 124.888 121.223 -0.202 0.000 2.462 2 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 2 L C 0.075 176.578 176.870 -0.612 0.000 1.166 2 L CA -0.085 54.500 54.840 -0.426 0.000 0.880 2 L CB 0.005 41.906 42.059 -0.264 0.000 1.142 2 L HN 0.459 nan 8.230 nan 0.000 0.473 3 R N 4.636 124.619 120.500 -0.863 0.000 2.360 3 R HA 0.556 4.896 4.340 -0.000 0.000 0.318 3 R C -0.987 174.846 176.300 -0.778 0.000 0.950 3 R CA -0.446 55.189 56.100 -0.775 0.000 0.837 3 R CB 0.986 30.722 30.300 -0.939 0.000 1.165 3 R HN 0.323 nan 8.270 nan 0.000 0.458 4 F N 0.396 120.276 119.950 -0.116 0.000 2.618 4 F HA 0.870 5.397 4.527 -0.000 0.000 0.332 4 F C 0.215 175.804 175.800 -0.351 0.000 1.061 4 F CA -1.058 56.770 58.000 -0.287 0.000 0.974 4 F CB 2.124 40.842 39.000 -0.471 0.000 1.310 4 F HN 0.497 nan 8.300 nan 0.000 0.491 5 A N 0.286 122.770 122.820 -0.560 0.000 2.583 5 A HA 0.588 4.907 4.320 -0.000 0.000 0.292 5 A C -2.260 175.017 177.584 -0.512 0.000 1.045 5 A CA -0.670 51.001 52.037 -0.611 0.000 0.672 5 A CB 1.266 20.175 19.000 -0.152 0.000 1.283 5 A HN 0.750 nan 8.150 nan 0.000 0.419 6 V N 2.102 121.915 119.914 -0.168 0.000 2.398 6 V HA 0.735 4.855 4.120 -0.000 0.000 0.286 6 V C -1.066 175.086 176.094 0.097 0.000 1.026 6 V CA -0.564 61.803 62.300 0.113 0.000 0.868 6 V CB 0.843 32.878 31.823 0.352 0.000 0.982 6 V HN 0.714 nan 8.190 nan 0.000 0.443 7 L N 7.519 128.768 121.223 0.044 0.000 2.313 7 L HA 1.030 5.370 4.340 -0.000 0.000 0.283 7 L C 0.434 177.319 176.870 0.024 0.000 1.013 7 L CA -0.112 54.720 54.840 -0.014 0.000 0.816 7 L CB 1.444 43.409 42.059 -0.157 0.000 1.236 7 L HN 0.846 nan 8.230 nan 0.000 0.419 8 G N 0.483 109.312 108.800 0.048 0.000 2.349 8 G HA2 0.429 4.389 3.960 -0.000 0.000 0.294 8 G HA3 0.429 4.389 3.960 -0.000 0.000 0.294 8 G C -2.394 172.597 174.900 0.152 0.000 1.380 8 G CA -0.566 44.583 45.100 0.082 0.000 0.811 8 G HN 0.589 nan 8.290 nan 0.000 0.519 9 H N 0.910 119.995 119.070 0.025 0.000 3.240 9 H HA 0.621 5.177 4.556 0.000 0.000 0.326 9 H C -2.378 172.975 175.328 0.041 0.000 1.015 9 H CA -0.921 55.146 56.048 0.032 0.000 1.504 9 H CB 2.337 32.105 29.762 0.010 0.000 1.754 9 H HN 0.546 nan 8.280 nan 0.000 0.505 10 P HA 0.217 nan 4.420 nan 0.000 0.281 10 P C -0.071 177.254 177.300 0.042 0.000 1.281 10 P CA -0.498 62.525 63.100 -0.129 0.000 0.811 10 P CB 2.223 33.847 31.700 -0.126 0.000 1.154 11 V N -5.402 114.558 119.914 0.077 0.000 3.509 11 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 11 V C 1.721 177.874 176.094 0.098 0.000 1.618 11 V CA 0.645 63.017 62.300 0.121 0.000 1.088 11 V CB -0.694 31.220 31.823 0.153 0.000 0.909 11 V HN 0.482 nan 8.190 nan 0.000 0.429 12 A N 0.019 122.862 122.820 0.038 0.000 2.076 12 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 12 A C 1.766 179.210 177.584 -0.234 0.000 1.160 12 A CA 2.039 54.021 52.037 -0.091 0.000 0.653 12 A CB -0.819 18.089 19.000 -0.153 0.000 0.801 12 A HN 0.760 nan 8.150 nan 0.000 0.455 13 H N -1.032 118.083 119.070 0.075 0.000 2.592 13 H HA 0.216 4.772 4.556 -0.000 0.000 0.279 13 H C 0.454 175.848 175.328 0.111 0.000 1.089 13 H CA 0.325 56.421 56.048 0.080 0.000 1.150 13 H CB 0.136 29.931 29.762 0.055 0.000 1.575 13 H HN 0.437 nan 8.280 nan 0.000 0.547 14 S N 0.867 116.685 115.700 0.197 0.000 2.568 14 S HA 0.063 4.533 4.470 -0.000 0.000 0.282 14 S C 1.358 176.066 174.600 0.181 0.000 1.338 14 S CA -0.452 57.873 58.200 0.207 0.000 1.045 14 S CB 0.503 63.835 63.200 0.220 0.000 0.873 14 S HN 0.374 nan 8.310 nan 0.000 0.516 15 L N 3.943 125.264 121.223 0.164 0.000 2.585 15 L HA 0.091 4.431 4.340 -0.000 0.000 0.226 15 L C 2.386 179.285 176.870 0.048 0.000 1.113 15 L CA 0.008 54.904 54.840 0.094 0.000 0.876 15 L CB -0.393 41.696 42.059 0.050 0.000 1.072 15 L HN 0.608 nan 8.230 nan 0.000 0.468 16 S N 1.045 116.803 115.700 0.098 0.000 2.359 16 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 16 S C -0.495 174.037 174.600 -0.115 0.000 1.035 16 S CA 1.470 59.702 58.200 0.052 0.000 1.018 16 S CB -0.849 62.476 63.200 0.208 0.000 0.876 16 S HN 0.272 nan 8.310 nan 0.000 0.448 17 P HA -0.083 nan 4.420 nan 0.000 0.216 17 P C 1.403 178.743 177.300 0.066 0.000 1.153 17 P CA 1.526 64.707 63.100 0.135 0.000 0.858 17 P CB -0.088 31.776 31.700 0.272 0.000 0.789 18 A N -1.191 121.653 122.820 0.041 0.000 1.873 18 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 18 A C 2.190 179.766 177.584 -0.013 0.000 1.186 18 A CA 1.757 53.809 52.037 0.026 0.000 0.616 18 A CB -1.387 17.622 19.000 0.014 0.000 0.823 18 A HN 0.074 nan 8.150 nan 0.000 0.442 19 M N -1.144 118.394 119.600 -0.104 0.000 2.067 19 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 19 M C 2.149 178.324 176.300 -0.209 0.000 1.069 19 M CA 1.532 56.713 55.300 -0.199 0.000 1.117 19 M CB -0.827 31.557 32.600 -0.360 0.000 1.334 19 M HN 0.494 nan 8.290 nan 0.000 0.407 20 H N -0.249 118.723 119.070 -0.164 0.000 2.457 20 H HA 0.010 4.566 4.556 0.000 0.000 0.294 20 H C 2.207 177.534 175.328 -0.002 0.000 1.064 20 H CA 1.505 57.479 56.048 -0.123 0.000 1.330 20 H CB -0.247 29.338 29.762 -0.295 0.000 1.395 20 H HN 0.420 nan 8.280 nan 0.000 0.541 21 A N 1.258 124.152 122.820 0.124 0.000 1.877 21 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 21 A C 2.289 179.907 177.584 0.057 0.000 1.186 21 A CA 1.355 53.468 52.037 0.128 0.000 0.620 21 A CB -1.059 18.014 19.000 0.122 0.000 0.822 21 A HN 0.398 nan 8.150 nan 0.000 0.443 22 F N 1.064 120.962 119.950 -0.086 0.000 2.171 22 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 22 F C 2.379 178.067 175.800 -0.187 0.000 1.090 22 F CA 1.176 59.102 58.000 -0.123 0.000 1.293 22 F CB -0.371 38.539 39.000 -0.151 0.000 1.013 22 F HN 0.248 nan 8.300 nan 0.000 0.486 23 A N 1.294 123.862 122.820 -0.420 0.000 1.865 23 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 23 A C 2.301 179.507 177.584 -0.630 0.000 1.191 23 A CA 1.962 53.554 52.037 -0.742 0.000 0.623 23 A CB -1.282 17.162 19.000 -0.927 0.000 0.826 23 A HN 0.521 nan 8.150 nan 0.000 0.444 24 L N -1.003 120.054 121.223 -0.277 0.000 1.989 24 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 24 L C 2.748 179.555 176.870 -0.104 0.000 1.071 24 L CA 2.160 56.987 54.840 -0.022 0.000 0.749 24 L CB -0.533 41.629 42.059 0.172 0.000 0.890 24 L HN 0.624 nan 8.230 nan 0.000 0.431 25 E N -0.054 120.055 120.200 -0.152 0.000 2.077 25 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 25 E C 2.254 178.710 176.600 -0.240 0.000 0.989 25 E CA 1.523 57.835 56.400 -0.146 0.000 0.800 25 E CB 0.026 29.667 29.700 -0.099 0.000 0.746 25 E HN 0.497 nan 8.360 nan 0.000 0.452 26 S N 0.451 115.861 115.700 -0.484 0.000 2.383 26 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 26 S C 1.853 176.263 174.600 -0.316 0.000 1.030 26 S CA 1.132 59.018 58.200 -0.523 0.000 1.002 26 S CB -0.462 62.086 63.200 -1.087 0.000 0.829 26 S HN 0.351 nan 8.310 nan 0.000 0.467 27 L N 1.346 122.394 121.223 -0.291 0.000 2.612 27 L HA 0.316 4.656 4.340 -0.000 0.000 0.230 27 L C 1.617 178.454 176.870 -0.055 0.000 1.140 27 L CA 0.196 54.951 54.840 -0.142 0.000 0.896 27 L CB -0.865 41.134 42.059 -0.101 0.000 1.065 27 L HN 0.593 nan 8.230 nan 0.000 0.447 28 G N 1.171 109.930 108.800 -0.068 0.000 2.273 28 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.280 28 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.280 28 G C -0.059 174.851 174.900 0.018 0.000 1.047 28 G CA 0.139 45.225 45.100 -0.024 0.000 0.869 28 G HN 0.283 nan 8.290 nan 0.000 0.502 29 L N -0.522 120.729 121.223 0.048 0.000 2.331 29 L HA 0.608 4.948 4.340 -0.000 0.000 0.275 29 L C 0.123 177.048 176.870 0.092 0.000 1.022 29 L CA -1.126 53.774 54.840 0.100 0.000 0.812 29 L CB 1.468 43.654 42.059 0.210 0.000 1.257 29 L HN -0.042 nan 8.230 nan 0.000 0.435 30 E N 1.778 122.021 120.200 0.073 0.000 2.146 30 E HA 0.676 5.026 4.350 -0.000 0.000 0.282 30 E C -0.065 176.568 176.600 0.055 0.000 0.989 30 E CA -0.092 56.338 56.400 0.050 0.000 0.799 30 E CB 1.905 31.615 29.700 0.017 0.000 1.088 30 E HN 0.798 nan 8.360 nan 0.000 0.397 31 G N 1.033 109.875 108.800 0.070 0.000 2.317 31 G HA2 0.379 4.339 3.960 -0.000 0.000 0.293 31 G HA3 0.379 4.339 3.960 -0.000 0.000 0.293 31 G C -1.220 173.746 174.900 0.110 0.000 1.287 31 G CA -0.187 44.945 45.100 0.053 0.000 0.850 31 G HN 0.535 nan 8.290 nan 0.000 0.515 32 S N -1.651 114.118 115.700 0.114 0.000 2.579 32 S HA 0.746 5.216 4.470 -0.000 0.000 0.272 32 S C -1.839 172.952 174.600 0.320 0.000 1.141 32 S CA -0.771 57.541 58.200 0.186 0.000 0.843 32 S CB 2.335 65.579 63.200 0.074 0.000 1.122 32 S HN 1.735 nan 8.310 nan 0.000 0.468 33 Y N 1.809 122.252 120.300 0.239 0.000 2.327 33 Y HA 0.482 5.032 4.550 0.000 0.000 0.325 33 Y C -0.540 175.482 175.900 0.202 0.000 0.999 33 Y CA -0.540 57.726 58.100 0.276 0.000 1.195 33 Y CB 1.115 39.762 38.460 0.312 0.000 1.132 33 Y HN 0.964 nan 8.280 nan 0.000 0.455 34 E N 4.124 124.405 120.200 0.134 0.000 2.221 34 E HA 0.829 5.179 4.350 -0.000 0.000 0.268 34 E C -1.324 175.365 176.600 0.148 0.000 0.933 34 E CA -1.389 55.106 56.400 0.159 0.000 0.809 34 E CB 2.112 31.853 29.700 0.067 0.000 1.190 34 E HN 0.667 nan 8.360 nan 0.000 0.406 35 A N 2.871 125.807 122.820 0.194 0.000 2.309 35 A HA 0.289 4.609 4.320 -0.000 0.000 0.290 35 A C -1.498 176.223 177.584 0.228 0.000 1.206 35 A CA -0.564 51.601 52.037 0.214 0.000 0.850 35 A CB -0.009 19.106 19.000 0.192 0.000 1.118 35 A HN 0.635 nan 8.150 nan 0.000 0.523 36 W N 4.089 125.396 121.300 0.013 0.000 2.393 36 W HA 0.261 4.921 4.660 0.000 0.000 0.315 36 W C -0.714 175.810 176.519 0.008 0.000 1.009 36 W CA -1.388 55.950 57.345 -0.011 0.000 1.313 36 W CB 0.973 30.381 29.460 -0.087 0.000 1.269 36 W HN 0.772 nan 8.180 nan 0.000 0.420 37 D N 3.546 124.168 120.400 0.370 0.000 2.472 37 D HA 0.048 4.688 4.640 -0.000 0.000 0.248 37 D C -0.662 175.666 176.300 0.046 0.000 1.174 37 D CA 1.123 55.259 54.000 0.227 0.000 0.883 37 D CB 0.905 41.867 40.800 0.270 0.000 1.149 37 D HN 0.235 nan 8.370 nan 0.000 0.488 38 T N 5.872 120.410 114.554 -0.026 0.000 3.089 38 T HA 0.302 4.652 4.350 -0.000 0.000 0.340 38 T C -2.487 172.128 174.700 -0.141 0.000 1.008 38 T CA -1.115 60.874 62.100 -0.185 0.000 1.096 38 T CB 1.921 70.600 68.868 -0.315 0.000 1.024 38 T HN 0.279 nan 8.240 nan 0.000 0.477 39 P HA 0.164 nan 4.420 nan 0.000 0.272 39 P C 1.120 178.335 177.300 -0.143 0.000 1.230 39 P CA -0.724 62.239 63.100 -0.228 0.000 0.788 39 P CB 0.732 32.220 31.700 -0.353 0.000 0.949 40 L N 1.396 122.566 121.223 -0.088 0.000 2.137 40 L HA -0.205 4.134 4.340 -0.000 0.000 0.213 40 L C 1.999 178.812 176.870 -0.094 0.000 1.085 40 L CA 1.969 56.765 54.840 -0.073 0.000 0.760 40 L CB -1.135 40.903 42.059 -0.036 0.000 0.893 40 L HN 0.403 nan 8.230 nan 0.000 0.434 41 E N -0.188 119.951 120.200 -0.102 0.000 2.150 41 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 41 E C 1.835 178.359 176.600 -0.126 0.000 0.985 41 E CA 1.137 57.479 56.400 -0.098 0.000 0.814 41 E CB 0.045 29.693 29.700 -0.088 0.000 0.752 41 E HN 0.603 nan 8.360 nan 0.000 0.466 42 A N 0.553 123.276 122.820 -0.163 0.000 2.238 42 A HA 0.052 4.372 4.320 -0.000 0.000 0.210 42 A C 1.960 179.392 177.584 -0.253 0.000 1.179 42 A CA 0.133 52.050 52.037 -0.199 0.000 0.827 42 A CB -0.260 18.605 19.000 -0.224 0.000 0.856 42 A HN 0.277 nan 8.150 nan 0.000 0.488 43 L N 0.971 122.047 121.223 -0.245 0.000 1.997 43 L HA -0.110 4.230 4.340 -0.000 0.000 0.216 43 L C -0.741 175.907 176.870 -0.370 0.000 1.074 43 L CA 2.707 57.371 54.840 -0.294 0.000 0.763 43 L CB -1.308 40.600 42.059 -0.252 0.000 0.890 43 L HN 0.155 nan 8.230 nan 0.000 0.434 44 P HA -0.129 nan 4.420 nan 0.000 0.213 44 P C 1.637 178.790 177.300 -0.245 0.000 1.170 44 P CA 2.035 64.902 63.100 -0.389 0.000 0.902 44 P CB -0.493 31.064 31.700 -0.238 0.000 0.789 45 G N -0.660 108.024 108.800 -0.193 0.000 2.422 45 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 45 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 45 G C 1.808 176.591 174.900 -0.194 0.000 1.146 45 G CA 0.789 45.799 45.100 -0.150 0.000 0.769 45 G HN 0.151 nan 8.290 nan 0.000 0.547 46 R N 0.244 120.564 120.500 -0.301 0.000 2.081 46 R HA 0.116 4.456 4.340 -0.000 0.000 0.235 46 R C 2.538 178.641 176.300 -0.329 0.000 1.131 46 R CA 1.010 56.844 56.100 -0.444 0.000 0.960 46 R CB -0.644 29.285 30.300 -0.618 0.000 0.856 46 R HN 0.398 nan 8.270 nan 0.000 0.436 47 L N 0.259 121.325 121.223 -0.262 0.000 2.046 47 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 47 L C 2.317 179.127 176.870 -0.099 0.000 1.077 47 L CA 1.646 56.381 54.840 -0.175 0.000 0.747 47 L CB -0.430 41.533 42.059 -0.161 0.000 0.896 47 L HN 0.202 nan 8.230 nan 0.000 0.432 48 K N -0.203 120.143 120.400 -0.090 0.000 2.152 48 K HA -0.248 4.072 4.320 -0.000 0.000 0.206 48 K C 2.027 178.627 176.600 -0.000 0.000 1.048 48 K CA 1.486 57.751 56.287 -0.036 0.000 0.933 48 K CB -0.069 32.411 32.500 -0.034 0.000 0.721 48 K HN 0.121 nan 8.250 nan 0.000 0.447 49 E N 0.902 121.097 120.200 -0.008 0.000 2.152 49 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 49 E C 1.716 178.410 176.600 0.156 0.000 0.983 49 E CA 0.808 57.262 56.400 0.090 0.000 0.818 49 E CB 0.010 29.783 29.700 0.121 0.000 0.758 49 E HN -0.009 nan 8.360 nan 0.000 0.467 50 V N 0.772 120.709 119.914 0.040 0.000 2.358 50 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 50 V C 2.343 178.512 176.094 0.124 0.000 1.047 50 V CA 2.044 64.390 62.300 0.076 0.000 1.035 50 V CB -0.462 31.320 31.823 -0.068 0.000 0.658 50 V HN 0.246 nan 8.190 nan 0.000 0.452 51 R N 0.385 120.923 120.500 0.064 0.000 2.139 51 R HA -0.215 4.125 4.340 -0.000 0.000 0.243 51 R C 2.320 178.660 176.300 0.068 0.000 1.145 51 R CA 1.999 58.134 56.100 0.059 0.000 0.976 51 R CB -0.268 30.049 30.300 0.029 0.000 0.866 51 R HN 0.656 nan 8.270 nan 0.000 0.449 52 R N -1.681 118.868 120.500 0.081 0.000 2.282 52 R HA 0.290 4.630 4.340 -0.000 0.000 0.195 52 R C 1.283 177.613 176.300 0.051 0.000 0.909 52 R CA 0.773 56.909 56.100 0.060 0.000 1.039 52 R CB 0.516 30.845 30.300 0.048 0.000 1.015 52 R HN 0.035 nan 8.270 nan 0.000 0.513 53 A N 0.108 122.999 122.820 0.119 0.000 2.600 53 A HA 0.428 4.748 4.320 -0.000 0.000 0.252 53 A C -0.567 176.867 177.584 -0.250 0.000 1.200 53 A CA -0.363 51.656 52.037 -0.030 0.000 0.981 53 A CB 0.545 19.532 19.000 -0.022 0.000 1.207 53 A HN 0.124 nan 8.150 nan 0.000 0.577 54 F N -0.937 118.950 119.950 -0.105 0.000 2.540 54 F HA 0.574 5.101 4.527 -0.001 0.000 0.317 54 F C 0.998 176.662 175.800 -0.227 0.000 1.104 54 F CA -1.062 56.817 58.000 -0.201 0.000 0.913 54 F CB 1.996 40.901 39.000 -0.159 0.000 1.170 54 F HN 0.037 nan 8.300 nan 0.000 0.450 55 R N 1.508 121.850 120.500 -0.263 0.000 2.115 55 R HA 0.337 4.677 4.340 -0.000 0.000 0.226 55 R C 0.234 176.444 176.300 -0.150 0.000 1.100 55 R CA 1.133 57.094 56.100 -0.232 0.000 0.980 55 R CB -0.221 29.821 30.300 -0.431 0.000 0.875 55 R HN 0.861 nan 8.270 nan 0.000 0.445 56 G N -1.613 107.013 108.800 -0.291 0.000 2.547 56 G HA2 0.459 4.419 3.960 -0.000 0.000 0.291 56 G HA3 0.459 4.419 3.960 -0.000 0.000 0.291 56 G C -1.709 172.950 174.900 -0.401 0.000 1.471 56 G CA -0.242 44.606 45.100 -0.421 0.000 0.798 56 G HN 0.519 nan 8.290 nan 0.000 0.504 57 V N -2.227 117.648 119.914 -0.066 0.000 3.178 57 V HA 0.764 4.884 4.120 -0.000 0.000 0.302 57 V C -0.762 175.576 176.094 0.408 0.000 1.262 57 V CA -1.522 60.782 62.300 0.007 0.000 1.030 57 V CB 1.601 33.368 31.823 -0.093 0.000 1.074 57 V HN 0.797 nan 8.190 nan 0.000 0.438 58 N N 1.387 120.310 118.700 0.372 0.000 2.487 58 N HA 0.773 5.513 4.740 -0.000 0.000 0.292 58 N C -1.168 174.475 175.510 0.221 0.000 1.108 58 N CA -0.683 52.597 53.050 0.383 0.000 0.956 58 N CB 1.723 40.483 38.487 0.455 0.000 1.176 58 N HN 0.686 nan 8.380 nan 0.000 0.484 59 L N 1.042 122.379 121.223 0.191 0.000 2.313 59 L HA 0.481 4.821 4.340 -0.000 0.000 0.283 59 L C 0.272 177.217 176.870 0.125 0.000 1.013 59 L CA -0.439 54.475 54.840 0.123 0.000 0.816 59 L CB 1.831 43.945 42.059 0.092 0.000 1.236 59 L HN 0.509 nan 8.230 nan 0.000 0.419 60 T N 2.408 117.029 114.554 0.112 0.000 2.905 60 T HA 0.618 4.968 4.350 -0.000 0.000 0.283 60 T C -0.058 174.689 174.700 0.078 0.000 1.031 60 T CA -0.604 61.560 62.100 0.107 0.000 1.002 60 T CB 0.944 69.890 68.868 0.130 0.000 1.200 60 T HN 0.295 nan 8.240 nan 0.000 0.560 61 L N 3.031 124.297 121.223 0.071 0.000 2.554 61 L HA 0.201 4.541 4.340 -0.000 0.000 0.293 61 L C -1.564 175.346 176.870 0.066 0.000 1.252 61 L CA -0.669 54.205 54.840 0.056 0.000 0.862 61 L CB 0.134 42.222 42.059 0.047 0.000 1.113 61 L HN 0.526 nan 8.230 nan 0.000 0.510 62 P HA 0.211 nan 4.420 nan 0.000 0.240 62 P C 0.306 177.620 177.300 0.023 0.000 1.854 62 P CA -0.014 63.109 63.100 0.039 0.000 1.081 62 P CB 0.207 31.930 31.700 0.039 0.000 1.646 63 L N -0.932 120.304 121.223 0.022 0.000 2.638 63 L HA 0.243 4.583 4.340 -0.000 0.000 0.232 63 L C 2.083 178.965 176.870 0.019 0.000 1.099 63 L CA 0.068 54.912 54.840 0.007 0.000 0.883 63 L CB -0.239 41.811 42.059 -0.014 0.000 1.136 63 L HN -0.066 nan 8.230 nan 0.000 0.492 64 K N 0.791 121.209 120.400 0.030 0.000 2.209 64 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 64 K C 1.503 178.115 176.600 0.019 0.000 1.048 64 K CA 1.330 57.637 56.287 0.033 0.000 0.940 64 K CB 0.168 32.691 32.500 0.038 0.000 0.729 64 K HN 0.289 nan 8.250 nan 0.000 0.451 65 E N 0.237 120.445 120.200 0.013 0.000 2.099 65 E HA 0.027 4.377 4.350 -0.000 0.000 0.191 65 E C 1.489 178.093 176.600 0.006 0.000 0.962 65 E CA 0.767 57.168 56.400 0.002 0.000 0.826 65 E CB 0.004 29.703 29.700 -0.002 0.000 0.788 65 E HN 0.223 nan 8.360 nan 0.000 0.461 66 A N 0.417 123.251 122.820 0.023 0.000 2.252 66 A HA 0.298 4.618 4.320 -0.000 0.000 0.207 66 A C 1.881 179.539 177.584 0.123 0.000 1.194 66 A CA 0.971 53.039 52.037 0.052 0.000 0.809 66 A CB -0.453 18.581 19.000 0.057 0.000 0.814 66 A HN 0.219 nan 8.150 nan 0.000 0.482 67 A N -0.592 122.276 122.820 0.080 0.000 1.984 67 A HA 0.245 4.565 4.320 -0.000 0.000 0.214 67 A C 1.731 179.358 177.584 0.073 0.000 1.173 67 A CA 0.757 52.857 52.037 0.106 0.000 0.673 67 A CB -0.342 18.688 19.000 0.050 0.000 0.830 67 A HN 0.375 nan 8.150 nan 0.000 0.453 68 L N 0.243 121.468 121.223 0.003 0.000 2.051 68 L HA -0.245 4.095 4.340 -0.000 0.000 0.214 68 L C 2.920 179.739 176.870 -0.085 0.000 1.076 68 L CA 2.079 56.885 54.840 -0.057 0.000 0.758 68 L CB -0.919 41.089 42.059 -0.085 0.000 0.890 68 L HN 0.388 nan 8.230 nan 0.000 0.433 69 A N -1.451 121.297 122.820 -0.119 0.000 1.933 69 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 69 A C 2.066 179.488 177.584 -0.270 0.000 1.175 69 A CA 1.469 53.367 52.037 -0.231 0.000 0.628 69 A CB -0.776 18.020 19.000 -0.340 0.000 0.814 69 A HN 0.573 nan 8.150 nan 0.000 0.444 70 H N -0.686 118.348 119.070 -0.059 0.000 2.547 70 H HA 0.227 4.783 4.556 -0.000 0.000 0.266 70 H C 0.209 175.498 175.328 -0.065 0.000 0.988 70 H CA 0.254 56.267 56.048 -0.059 0.000 1.147 70 H CB -0.215 29.512 29.762 -0.058 0.000 1.365 70 H HN 0.357 nan 8.280 nan 0.000 0.589 71 L N 0.634 121.863 121.223 0.010 0.000 2.416 71 L HA 0.127 4.467 4.340 -0.000 0.000 0.262 71 L C 1.069 177.891 176.870 -0.080 0.000 1.093 71 L CA -0.573 54.246 54.840 -0.035 0.000 0.801 71 L CB 1.007 43.047 42.059 -0.033 0.000 1.191 71 L HN -0.061 nan 8.230 nan 0.000 0.459 72 D N -0.316 119.999 120.400 -0.141 0.000 2.305 72 D HA 0.006 4.646 4.640 -0.000 0.000 0.206 72 D C -0.392 175.899 176.300 -0.015 0.000 0.974 72 D CA 0.901 54.816 54.000 -0.141 0.000 0.871 72 D CB 0.508 41.139 40.800 -0.282 0.000 0.947 72 D HN 0.463 nan 8.370 nan 0.000 0.516 73 W N 0.625 121.780 121.300 -0.241 0.000 3.573 73 W HA 0.366 5.025 4.660 -0.002 0.000 0.306 73 W C -2.081 174.362 176.519 -0.125 0.000 1.227 73 W CA -0.598 56.685 57.345 -0.103 0.000 1.212 73 W CB 1.015 30.528 29.460 0.089 0.000 1.331 73 W HN -0.440 nan 8.180 nan 0.000 0.524 74 V N 4.824 124.207 119.914 -0.886 0.000 2.656 74 V HA 0.465 4.585 4.120 -0.000 0.000 0.307 74 V C 0.347 175.504 176.094 -1.561 0.000 1.051 74 V CA -0.830 60.934 62.300 -0.892 0.000 0.893 74 V CB 1.538 33.065 31.823 -0.494 0.000 0.999 74 V HN 0.601 nan 8.190 nan 0.000 0.426 75 S N 4.425 119.389 115.700 -1.228 0.000 2.573 75 S HA 0.206 4.676 4.470 -0.000 0.000 0.277 75 S C -1.751 172.560 174.600 -0.483 0.000 1.346 75 S CA -0.491 57.210 58.200 -0.832 0.000 1.034 75 S CB 0.938 64.049 63.200 -0.148 0.000 0.879 75 S HN 0.557 nan 8.310 nan 0.000 0.528 76 P HA -0.093 nan 4.420 nan 0.000 0.215 76 P C 1.142 178.331 177.300 -0.185 0.000 1.157 76 P CA 1.382 64.385 63.100 -0.161 0.000 0.868 76 P CB -0.008 31.683 31.700 -0.015 0.000 0.788 77 E N -0.196 119.914 120.200 -0.151 0.000 2.058 77 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 77 E C 2.150 178.459 176.600 -0.485 0.000 0.997 77 E CA 1.636 57.803 56.400 -0.388 0.000 0.801 77 E CB -1.131 28.481 29.700 -0.148 0.000 0.746 77 E HN 0.139 nan 8.360 nan 0.000 0.450 78 A N 0.774 123.425 122.820 -0.281 0.000 2.019 78 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 78 A C 2.026 179.463 177.584 -0.245 0.000 1.164 78 A CA 1.361 53.259 52.037 -0.232 0.000 0.644 78 A CB -0.347 18.549 19.000 -0.172 0.000 0.805 78 A HN 0.198 nan 8.150 nan 0.000 0.449 79 Q N -1.045 118.590 119.800 -0.276 0.000 2.083 79 Q HA -0.149 4.191 4.340 -0.000 0.000 0.198 79 Q C 2.370 178.257 176.000 -0.188 0.000 0.969 79 Q CA 1.473 57.141 55.803 -0.226 0.000 0.838 79 Q CB -0.156 28.442 28.738 -0.234 0.000 0.900 79 Q HN 0.718 nan 8.270 nan 0.000 0.436 80 R N 1.046 121.394 120.500 -0.253 0.000 2.070 80 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 80 R C 2.207 178.412 176.300 -0.157 0.000 1.138 80 R CA 1.283 57.241 56.100 -0.237 0.000 0.936 80 R CB -0.307 29.783 30.300 -0.351 0.000 0.839 80 R HN 0.159 nan 8.270 nan 0.000 0.429 81 I N -0.109 120.283 120.570 -0.297 0.000 2.248 81 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 81 I C 1.511 177.635 176.117 0.010 0.000 1.107 81 I CA 1.673 62.938 61.300 -0.058 0.000 1.373 81 I CB -0.364 37.526 38.000 -0.183 0.000 1.055 81 I HN 0.748 nan 8.210 nan 0.000 0.418 82 G N 0.639 109.400 108.800 -0.064 0.000 2.141 82 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.242 82 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.242 82 G C 0.101 174.978 174.900 -0.038 0.000 0.982 82 G CA 0.015 45.090 45.100 -0.042 0.000 0.662 82 G HN 0.783 nan 8.290 nan 0.000 0.527 83 A N -0.980 121.813 122.820 -0.045 0.000 2.449 83 A HA 0.865 5.185 4.320 -0.000 0.000 0.302 83 A C -0.713 176.863 177.584 -0.014 0.000 1.048 83 A CA -0.308 51.718 52.037 -0.018 0.000 0.708 83 A CB 2.444 21.445 19.000 0.002 0.000 1.274 83 A HN 1.224 nan 8.150 nan 0.000 0.410 84 V N 3.013 122.936 119.914 0.015 0.000 2.487 84 V HA 0.366 4.486 4.120 -0.000 0.000 0.298 84 V C 0.136 176.287 176.094 0.095 0.000 1.028 84 V CA -0.283 62.048 62.300 0.052 0.000 0.860 84 V CB 1.736 33.585 31.823 0.044 0.000 0.991 84 V HN 1.051 nan 8.190 nan 0.000 0.427 85 N N 1.862 120.641 118.700 0.133 0.000 2.171 85 N HA 0.088 4.828 4.740 -0.000 0.000 0.212 85 N C -0.016 175.625 175.510 0.218 0.000 1.184 85 N CA -0.169 52.975 53.050 0.157 0.000 0.888 85 N CB 1.285 39.857 38.487 0.141 0.000 1.038 85 N HN 0.496 nan 8.380 nan 0.000 0.517 86 T N 0.865 115.573 114.554 0.257 0.000 2.937 86 T HA 0.458 4.807 4.350 -0.000 0.000 0.297 86 T C -1.144 173.845 174.700 0.483 0.000 0.991 86 T CA -0.460 61.847 62.100 0.345 0.000 0.990 86 T CB 2.306 71.281 68.868 0.178 0.000 0.991 86 T HN -0.125 nan 8.240 nan 0.000 0.440 87 V N 4.359 124.601 119.914 0.548 0.000 2.459 87 V HA 0.614 4.734 4.120 -0.000 0.000 0.295 87 V C -0.519 175.979 176.094 0.673 0.000 1.029 87 V CA -0.903 61.712 62.300 0.525 0.000 0.874 87 V CB 1.691 33.699 31.823 0.307 0.000 0.985 87 V HN 0.721 nan 8.190 nan 0.000 0.438 88 L N 4.208 125.853 121.223 0.704 0.000 2.329 88 L HA 0.613 4.953 4.340 -0.000 0.000 0.279 88 L C -0.421 176.767 176.870 0.530 0.000 1.014 88 L CA 0.153 55.388 54.840 0.658 0.000 0.814 88 L CB 1.656 44.112 42.059 0.662 0.000 1.257 88 L HN 0.706 nan 8.230 nan 0.000 0.424 89 Q N 4.634 124.650 119.800 0.360 0.000 2.357 89 Q HA 0.514 4.854 4.340 -0.000 0.000 0.266 89 Q C -2.079 174.070 176.000 0.248 0.000 1.021 89 Q CA -0.437 55.533 55.803 0.280 0.000 0.784 89 Q CB 1.628 30.463 28.738 0.162 0.000 1.243 89 Q HN 0.621 nan 8.270 nan 0.000 0.465 90 V N 4.098 124.209 119.914 0.328 0.000 2.577 90 V HA 0.229 4.349 4.120 -0.000 0.000 0.303 90 V C 0.190 176.414 176.094 0.217 0.000 1.042 90 V CA -0.586 61.858 62.300 0.240 0.000 0.872 90 V CB 1.681 33.632 31.823 0.212 0.000 0.998 90 V HN 0.984 nan 8.190 nan 0.000 0.423 91 E N 3.230 123.504 120.200 0.123 0.000 2.403 91 E HA -0.291 4.059 4.350 -0.000 0.000 0.241 91 E C 1.241 177.890 176.600 0.082 0.000 1.201 91 E CA 0.763 57.217 56.400 0.091 0.000 0.721 91 E CB -1.018 28.739 29.700 0.095 0.000 1.245 91 E HN 1.556 nan 8.360 nan 0.000 0.392 92 G N -0.485 108.362 108.800 0.078 0.000 2.184 92 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.264 92 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.264 92 G C 0.109 175.030 174.900 0.035 0.000 0.975 92 G CA 0.646 45.778 45.100 0.053 0.000 0.642 92 G HN 0.177 nan 8.290 nan 0.000 0.536 93 R N -0.314 120.219 120.500 0.055 0.000 2.540 93 R HA 0.723 5.063 4.340 -0.000 0.000 0.287 93 R C 0.121 176.345 176.300 -0.126 0.000 0.980 93 R CA -0.831 55.216 56.100 -0.089 0.000 0.966 93 R CB 1.015 31.233 30.300 -0.136 0.000 1.106 93 R HN 0.259 nan 8.270 nan 0.000 0.480 94 L N 3.250 124.300 121.223 -0.288 0.000 2.305 94 L HA 0.512 4.852 4.340 -0.000 0.000 0.284 94 L C -0.744 175.949 176.870 -0.294 0.000 1.013 94 L CA -0.556 54.210 54.840 -0.123 0.000 0.819 94 L CB 0.806 42.852 42.059 -0.021 0.000 1.227 94 L HN 0.366 nan 8.230 nan 0.000 0.417 95 F N 0.811 120.901 119.950 0.234 0.000 2.482 95 F HA 0.630 5.157 4.527 0.001 0.000 0.331 95 F C 0.847 176.745 175.800 0.164 0.000 1.115 95 F CA -0.717 57.431 58.000 0.247 0.000 0.955 95 F CB 1.978 41.167 39.000 0.315 0.000 1.136 95 F HN 0.388 nan 8.300 nan 0.000 0.452 96 G N 2.554 111.393 108.800 0.067 0.000 2.356 96 G HA2 0.674 4.634 3.960 -0.000 0.000 0.322 96 G HA3 0.674 4.634 3.960 -0.000 0.000 0.322 96 G C -1.514 173.197 174.900 -0.315 0.000 1.125 96 G CA -0.300 44.797 45.100 -0.005 0.000 0.885 96 G HN 0.408 nan 8.290 nan 0.000 0.467 97 F N 0.004 120.064 119.950 0.184 0.000 2.675 97 F HA 0.521 5.048 4.527 0.001 0.000 0.324 97 F C -0.020 175.822 175.800 0.069 0.000 1.106 97 F CA -1.333 56.746 58.000 0.133 0.000 0.970 97 F CB 2.325 41.422 39.000 0.162 0.000 1.385 97 F HN 0.337 nan 8.300 nan 0.000 0.489 98 N N 0.163 119.012 118.700 0.249 0.000 2.573 98 N HA 0.150 4.890 4.740 -0.000 0.000 0.262 98 N C 0.059 175.653 175.510 0.140 0.000 1.029 98 N CA -0.031 53.101 53.050 0.136 0.000 0.882 98 N CB 1.561 40.069 38.487 0.034 0.000 1.204 98 N HN 0.779 nan 8.380 nan 0.000 0.519 99 T N -0.724 113.906 114.554 0.126 0.000 3.100 99 T HA 0.056 4.406 4.350 -0.000 0.000 0.253 99 T C 0.925 175.702 174.700 0.128 0.000 1.118 99 T CA 0.428 62.591 62.100 0.104 0.000 1.058 99 T CB 0.339 69.235 68.868 0.047 0.000 0.953 99 T HN 0.200 nan 8.240 nan 0.000 0.515 100 D N 2.115 122.592 120.400 0.128 0.000 2.097 100 D HA 0.018 4.658 4.640 -0.000 0.000 0.195 100 D C 2.436 178.842 176.300 0.176 0.000 0.989 100 D CA 1.486 55.572 54.000 0.143 0.000 0.827 100 D CB -0.477 40.389 40.800 0.110 0.000 0.966 100 D HN 0.528 nan 8.370 nan 0.000 0.456 101 A N 1.847 124.765 122.820 0.163 0.000 1.851 101 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 101 A C -0.168 177.558 177.584 0.237 0.000 1.195 101 A CA 2.078 54.248 52.037 0.220 0.000 0.622 101 A CB -1.693 17.461 19.000 0.256 0.000 0.831 101 A HN 0.245 nan 8.150 nan 0.000 0.444 102 P HA -0.074 nan 4.420 nan 0.000 0.219 102 P C 1.700 179.054 177.300 0.089 0.000 1.150 102 P CA 1.721 64.896 63.100 0.125 0.000 0.814 102 P CB -0.445 31.323 31.700 0.114 0.000 0.787 103 G N -0.130 108.762 108.800 0.152 0.000 2.418 103 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 103 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 103 G C 1.395 176.358 174.900 0.105 0.000 1.158 103 G CA 0.379 45.588 45.100 0.181 0.000 0.771 103 G HN 0.164 nan 8.290 nan 0.000 0.545 104 F N 1.472 121.433 119.950 0.018 0.000 2.043 104 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 104 F C 2.508 178.255 175.800 -0.087 0.000 1.121 104 F CA 1.462 59.458 58.000 -0.006 0.000 1.199 104 F CB -0.467 38.553 39.000 0.034 0.000 0.968 104 F HN 0.054 nan 8.300 nan 0.000 0.478 105 L N 0.007 121.162 121.223 -0.112 0.000 2.012 105 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 105 L C 2.528 179.142 176.870 -0.426 0.000 1.073 105 L CA 1.611 56.294 54.840 -0.261 0.000 0.748 105 L CB -0.885 41.127 42.059 -0.078 0.000 0.891 105 L HN 0.145 nan 8.230 nan 0.000 0.431 106 E N 0.098 119.986 120.200 -0.521 0.000 2.204 106 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 106 E C 2.221 178.067 176.600 -1.258 0.000 0.989 106 E CA 1.197 57.008 56.400 -0.981 0.000 0.824 106 E CB -0.191 28.677 29.700 -1.386 0.000 0.756 106 E HN 0.487 nan 8.360 nan 0.000 0.477 107 A N 1.266 123.542 122.820 -0.907 0.000 1.873 107 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 107 A C 2.381 179.740 177.584 -0.375 0.000 1.186 107 A CA 0.941 52.659 52.037 -0.532 0.000 0.616 107 A CB -0.688 18.197 19.000 -0.192 0.000 0.823 107 A HN 0.167 nan 8.150 nan 0.000 0.442 108 L N -0.449 120.501 121.223 -0.456 0.000 1.970 108 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 108 L C 2.669 179.387 176.870 -0.254 0.000 1.071 108 L CA 2.171 56.801 54.840 -0.350 0.000 0.751 108 L CB -0.606 41.194 42.059 -0.431 0.000 0.889 108 L HN 0.498 nan 8.230 nan 0.000 0.432 109 K N 0.393 120.615 120.400 -0.297 0.000 2.015 109 K HA -0.270 4.050 4.320 -0.000 0.000 0.216 109 K C 2.119 178.622 176.600 -0.161 0.000 1.052 109 K CA 1.926 58.080 56.287 -0.222 0.000 0.937 109 K CB -0.237 32.106 32.500 -0.261 0.000 0.719 109 K HN 0.280 nan 8.250 nan 0.000 0.446 110 A N 0.576 123.281 122.820 -0.191 0.000 1.940 110 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 110 A C 2.354 179.946 177.584 0.014 0.000 1.176 110 A CA 1.992 54.022 52.037 -0.012 0.000 0.631 110 A CB -1.212 17.901 19.000 0.187 0.000 0.814 110 A HN 0.626 nan 8.150 nan 0.000 0.446 111 G N -1.976 106.807 108.800 -0.029 0.000 2.498 111 G HA2 0.252 4.212 3.960 -0.000 0.000 0.219 111 G HA3 0.252 4.212 3.960 -0.000 0.000 0.219 111 G C 1.271 176.163 174.900 -0.014 0.000 1.119 111 G CA 0.999 46.094 45.100 -0.008 0.000 0.766 111 G HN 1.746 nan 8.290 nan 0.000 0.552 112 G N -0.573 108.205 108.800 -0.037 0.000 2.179 112 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 112 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 112 G C 0.422 175.298 174.900 -0.040 0.000 0.990 112 G CA 0.049 45.132 45.100 -0.029 0.000 0.646 112 G HN 0.703 nan 8.290 nan 0.000 0.517 113 I N 3.076 123.611 120.570 -0.059 0.000 2.347 113 I HA 0.361 4.531 4.170 -0.000 0.000 0.294 113 I C -1.846 174.226 176.117 -0.076 0.000 1.090 113 I CA -2.114 59.150 61.300 -0.060 0.000 1.314 113 I CB 0.887 38.845 38.000 -0.070 0.000 1.423 113 I HN -0.126 nan 8.210 nan 0.000 0.503 114 P HA 0.031 nan 4.420 nan 0.000 0.263 114 P C -0.540 176.723 177.300 -0.060 0.000 1.195 114 P CA -0.338 62.728 63.100 -0.057 0.000 0.762 114 P CB 0.401 32.076 31.700 -0.041 0.000 0.799 115 L N 4.709 125.890 121.223 -0.071 0.000 2.534 115 L HA 0.124 4.464 4.340 -0.000 0.000 0.271 115 L C 0.935 177.775 176.870 -0.050 0.000 1.178 115 L CA 1.193 55.995 54.840 -0.063 0.000 0.907 115 L CB -0.497 41.522 42.059 -0.067 0.000 1.164 115 L HN 0.327 nan 8.230 nan 0.000 0.482 116 K N 3.496 123.867 120.400 -0.048 0.000 2.805 116 K HA 0.280 4.600 4.320 -0.000 0.000 0.276 116 K C -0.206 176.356 176.600 -0.063 0.000 1.209 116 K CA -0.024 56.234 56.287 -0.048 0.000 1.065 116 K CB 0.763 33.240 32.500 -0.037 0.000 1.363 116 K HN 0.709 nan 8.250 nan 0.000 0.546 117 G N 2.850 111.598 108.800 -0.087 0.000 2.489 117 G HA2 0.338 4.298 3.960 -0.000 0.000 0.271 117 G HA3 0.338 4.298 3.960 -0.000 0.000 0.271 117 G C -2.280 172.520 174.900 -0.166 0.000 1.427 117 G CA -0.616 44.397 45.100 -0.146 0.000 1.057 117 G HN 0.379 nan 8.290 nan 0.000 0.532 118 P HA 0.340 nan 4.420 nan 0.000 0.269 118 P C -0.733 176.265 177.300 -0.503 0.000 1.215 118 P CA 0.088 62.865 63.100 -0.538 0.000 0.780 118 P CB 1.128 32.209 31.700 -1.033 0.000 0.898 119 A N 2.683 125.239 122.820 -0.441 0.000 2.324 119 A HA 0.585 4.905 4.320 -0.000 0.000 0.330 119 A C -0.941 176.519 177.584 -0.207 0.000 1.165 119 A CA -0.635 51.263 52.037 -0.230 0.000 0.813 119 A CB 0.629 19.578 19.000 -0.084 0.000 1.197 119 A HN 0.533 nan 8.150 nan 0.000 0.484 120 L N 3.229 124.425 121.223 -0.045 0.000 2.325 120 L HA 0.654 4.994 4.340 -0.000 0.000 0.281 120 L C -1.035 175.896 176.870 0.102 0.000 1.004 120 L CA -0.341 54.553 54.840 0.091 0.000 0.823 120 L CB 1.713 43.875 42.059 0.172 0.000 1.236 120 L HN 0.371 nan 8.230 nan 0.000 0.415 121 V N 6.655 126.639 119.914 0.116 0.000 2.347 121 V HA 0.374 4.494 4.120 -0.000 0.000 0.280 121 V C 0.129 176.297 176.094 0.123 0.000 1.021 121 V CA -0.532 61.815 62.300 0.079 0.000 0.847 121 V CB 1.349 33.194 31.823 0.037 0.000 0.990 121 V HN 0.598 nan 8.190 nan 0.000 0.444 122 L N 5.349 126.629 121.223 0.095 0.000 2.283 122 L HA 0.738 5.078 4.340 -0.000 0.000 0.287 122 L C 0.760 177.723 176.870 0.154 0.000 1.073 122 L CA 0.086 55.048 54.840 0.204 0.000 0.822 122 L CB 0.747 42.828 42.059 0.036 0.000 1.186 122 L HN 0.924 nan 8.230 nan 0.000 0.436 123 G N 2.674 111.574 108.800 0.167 0.000 3.233 123 G HA2 0.116 4.076 3.960 -0.000 0.000 0.686 123 G HA3 0.116 4.076 3.960 -0.000 0.000 0.686 123 G C -0.285 174.583 174.900 -0.054 0.000 1.153 123 G CA -0.338 44.768 45.100 0.010 0.000 0.853 123 G HN 0.828 nan 8.290 nan 0.000 0.582 124 A N 1.441 124.191 122.820 -0.117 0.000 2.630 124 A HA 0.785 5.105 4.320 -0.000 0.000 0.290 124 A C 1.363 178.869 177.584 -0.130 0.000 1.267 124 A CA 1.194 53.148 52.037 -0.137 0.000 0.950 124 A CB -0.114 18.783 19.000 -0.171 0.000 1.144 124 A HN 2.068 nan 8.150 nan 0.000 0.527 125 G N -1.116 107.625 108.800 -0.098 0.000 2.641 125 G HA2 0.433 4.393 3.960 -0.000 0.000 0.239 125 G HA3 0.433 4.393 3.960 -0.000 0.000 0.239 125 G C 1.145 176.007 174.900 -0.063 0.000 1.402 125 G CA 0.152 45.205 45.100 -0.079 0.000 1.046 125 G HN 0.458 nan 8.290 nan 0.000 0.565 126 G N 0.157 108.932 108.800 -0.041 0.000 2.553 126 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.218 126 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.218 126 G C 2.021 176.910 174.900 -0.018 0.000 1.195 126 G CA 2.313 47.400 45.100 -0.022 0.000 0.779 126 G HN 1.014 nan 8.290 nan 0.000 0.577 127 A N 0.665 123.473 122.820 -0.020 0.000 1.902 127 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 127 A C 2.737 180.288 177.584 -0.055 0.000 1.181 127 A CA 2.205 54.227 52.037 -0.025 0.000 0.623 127 A CB -1.120 17.869 19.000 -0.018 0.000 0.818 127 A HN 0.652 nan 8.150 nan 0.000 0.443 128 G N -0.431 108.334 108.800 -0.059 0.000 2.421 128 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 128 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 128 G C 1.742 176.604 174.900 -0.063 0.000 1.171 128 G CA 0.928 45.985 45.100 -0.072 0.000 0.775 128 G HN 0.573 nan 8.290 nan 0.000 0.543 129 R N 0.617 121.076 120.500 -0.068 0.000 2.096 129 R HA -0.106 4.234 4.340 -0.000 0.000 0.240 129 R C 3.029 179.424 176.300 0.158 0.000 1.139 129 R CA 1.413 57.489 56.100 -0.040 0.000 0.952 129 R CB -0.506 29.771 30.300 -0.038 0.000 0.854 129 R HN 0.363 nan 8.270 nan 0.000 0.436 130 A N 0.618 123.488 122.820 0.083 0.000 1.883 130 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 130 A C 2.402 180.040 177.584 0.090 0.000 1.186 130 A CA 1.671 53.765 52.037 0.094 0.000 0.624 130 A CB -0.617 18.402 19.000 0.032 0.000 0.822 130 A HN 0.142 nan 8.150 nan 0.000 0.444 131 V N -0.170 119.699 119.914 -0.075 0.000 2.427 131 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 131 V C 3.031 179.095 176.094 -0.051 0.000 1.051 131 V CA 1.785 63.918 62.300 -0.278 0.000 1.048 131 V CB -1.279 30.209 31.823 -0.559 0.000 0.666 131 V HN 0.627 nan 8.190 nan 0.000 0.456 132 A N -0.120 122.739 122.820 0.064 0.000 1.883 132 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 132 A C 2.123 179.887 177.584 0.300 0.000 1.186 132 A CA 2.139 54.272 52.037 0.159 0.000 0.624 132 A CB -0.791 18.285 19.000 0.127 0.000 0.822 132 A HN 0.514 nan 8.150 nan 0.000 0.444 133 F N 1.012 121.148 119.950 0.310 0.000 2.065 133 F HA -0.184 4.343 4.527 0.000 0.000 0.298 133 F C 2.586 178.434 175.800 0.081 0.000 1.112 133 F CA 1.690 59.795 58.000 0.174 0.000 1.212 133 F CB -0.549 38.505 39.000 0.089 0.000 0.975 133 F HN 0.267 nan 8.300 nan 0.000 0.476 134 A N 0.669 123.659 122.820 0.283 0.000 1.892 134 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 134 A C 2.306 179.938 177.584 0.079 0.000 1.188 134 A CA 2.106 54.257 52.037 0.189 0.000 0.631 134 A CB -1.326 17.851 19.000 0.296 0.000 0.822 134 A HN 0.535 nan 8.150 nan 0.000 0.447 135 L N -1.303 119.986 121.223 0.110 0.000 2.093 135 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 135 L C 2.789 179.651 176.870 -0.012 0.000 1.085 135 L CA 1.510 56.398 54.840 0.080 0.000 0.755 135 L CB -0.483 41.642 42.059 0.110 0.000 0.904 135 L HN 0.491 nan 8.230 nan 0.000 0.435 136 R N 0.453 120.921 120.500 -0.054 0.000 2.082 136 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 136 R C 2.115 178.325 176.300 -0.150 0.000 1.136 136 R CA 1.650 57.691 56.100 -0.099 0.000 0.935 136 R CB -0.113 30.107 30.300 -0.133 0.000 0.842 136 R HN 0.253 nan 8.270 nan 0.000 0.430 137 E N 0.256 120.300 120.200 -0.261 0.000 2.273 137 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 137 E C 1.631 178.161 176.600 -0.117 0.000 1.002 137 E CA 1.216 57.473 56.400 -0.237 0.000 0.828 137 E CB -0.189 29.306 29.700 -0.343 0.000 0.747 137 E HN 0.503 nan 8.360 nan 0.000 0.491 138 A N 0.123 122.895 122.820 -0.080 0.000 2.119 138 A HA 0.248 4.568 4.320 -0.000 0.000 0.216 138 A C 1.591 179.146 177.584 -0.049 0.000 1.152 138 A CA 1.098 53.106 52.037 -0.049 0.000 0.708 138 A CB -0.049 18.935 19.000 -0.028 0.000 0.805 138 A HN 0.278 nan 8.150 nan 0.000 0.460 139 G N -1.803 106.964 108.800 -0.054 0.000 2.215 139 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.198 139 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.198 139 G C -0.526 174.348 174.900 -0.044 0.000 1.047 139 G CA 0.077 45.150 45.100 -0.046 0.000 0.747 139 G HN 0.404 nan 8.290 nan 0.000 0.495 140 L N -0.129 121.065 121.223 -0.048 0.000 2.333 140 L HA 0.712 5.052 4.340 -0.000 0.000 0.263 140 L C 0.327 177.156 176.870 -0.069 0.000 1.014 140 L CA -1.191 53.614 54.840 -0.060 0.000 0.820 140 L CB 1.864 43.888 42.059 -0.058 0.000 1.352 140 L HN 0.319 nan 8.230 nan 0.000 0.421 141 E N 0.871 121.008 120.200 -0.106 0.000 2.313 141 E HA 0.518 4.868 4.350 -0.000 0.000 0.276 141 E C -1.628 174.841 176.600 -0.220 0.000 1.031 141 E CA -0.372 55.956 56.400 -0.121 0.000 0.857 141 E CB 1.050 30.672 29.700 -0.131 0.000 1.040 141 E HN 0.383 nan 8.360 nan 0.000 0.408 142 V N 5.327 125.171 119.914 -0.117 0.000 2.531 142 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 142 V C -0.808 175.355 176.094 0.114 0.000 1.034 142 V CA -0.921 61.324 62.300 -0.092 0.000 0.865 142 V CB 1.047 32.880 31.823 0.016 0.000 0.995 142 V HN 0.648 nan 8.190 nan 0.000 0.424 143 W N 2.916 124.245 121.300 0.050 0.000 2.647 143 W HA 0.841 5.501 4.660 -0.000 0.000 0.353 143 W C -0.431 176.122 176.519 0.056 0.000 1.080 143 W CA -1.172 56.203 57.345 0.050 0.000 1.208 143 W CB 1.740 31.231 29.460 0.052 0.000 1.396 143 W HN 0.405 nan 8.180 nan 0.000 0.573 144 V N 2.183 122.271 119.914 0.290 0.000 2.789 144 V HA 0.680 4.800 4.120 -0.000 0.000 0.311 144 V C -1.938 174.282 176.094 0.211 0.000 1.073 144 V CA -0.714 61.700 62.300 0.189 0.000 0.921 144 V CB 2.174 34.039 31.823 0.069 0.000 1.009 144 V HN 0.617 nan 8.190 nan 0.000 0.426 145 W N 5.983 127.290 121.300 0.012 0.000 2.882 145 W HA 0.781 5.441 4.660 0.000 0.000 0.345 145 W C -0.948 175.549 176.519 -0.038 0.000 1.125 145 W CA -0.435 56.902 57.345 -0.013 0.000 1.167 145 W CB 1.848 31.302 29.460 -0.009 0.000 1.431 145 W HN 0.739 nan 8.180 nan 0.000 0.543 146 N N 1.316 119.266 118.700 -1.250 0.000 2.598 146 N HA 0.312 5.052 4.740 -0.000 0.000 0.263 146 N C 0.555 174.999 175.510 -1.776 0.000 1.254 146 N CA -0.619 51.733 53.050 -1.165 0.000 0.863 146 N CB 1.561 39.717 38.487 -0.551 0.000 1.586 146 N HN 0.491 nan 8.380 nan 0.000 0.491 147 R N -0.223 119.574 120.500 -1.172 0.000 2.122 147 R HA -0.093 4.247 4.340 -0.000 0.000 0.236 147 R C 0.116 176.139 176.300 -0.463 0.000 1.129 147 R CA 1.423 57.138 56.100 -0.642 0.000 0.925 147 R CB -0.795 29.363 30.300 -0.236 0.000 0.850 147 R HN 0.455 nan 8.270 nan 0.000 0.431 148 T N 2.945 117.280 114.554 -0.366 0.000 2.723 148 T HA 0.108 4.458 4.350 -0.000 0.000 0.297 148 T C -1.550 172.972 174.700 -0.297 0.000 0.925 148 T CA -1.685 60.266 62.100 -0.248 0.000 1.030 148 T CB 1.475 70.238 68.868 -0.175 0.000 0.905 148 T HN 0.145 nan 8.240 nan 0.000 0.502 149 P HA -0.241 nan 4.420 nan 0.000 0.217 149 P C 1.390 178.587 177.300 -0.173 0.000 1.148 149 P CA 1.069 64.034 63.100 -0.225 0.000 0.828 149 P CB 0.341 31.960 31.700 -0.135 0.000 0.783 150 Q N 0.675 120.390 119.800 -0.141 0.000 1.956 150 Q HA -0.237 4.103 4.340 -0.000 0.000 0.208 150 Q C 2.571 178.498 176.000 -0.122 0.000 0.998 150 Q CA 1.875 57.612 55.803 -0.111 0.000 0.855 150 Q CB -0.474 28.207 28.738 -0.094 0.000 0.928 150 Q HN 0.014 nan 8.270 nan 0.000 0.418 151 R N -0.352 120.064 120.500 -0.141 0.000 2.174 151 R HA -0.248 4.092 4.340 -0.000 0.000 0.253 151 R C 2.112 178.319 176.300 -0.156 0.000 1.165 151 R CA 1.539 57.552 56.100 -0.145 0.000 0.984 151 R CB -0.363 29.841 30.300 -0.161 0.000 0.873 151 R HN 0.450 nan 8.270 nan 0.000 0.456 152 A N 0.526 123.239 122.820 -0.178 0.000 1.854 152 A HA -0.108 4.212 4.320 -0.000 0.000 0.214 152 A C 2.132 179.655 177.584 -0.101 0.000 1.192 152 A CA 1.124 53.068 52.037 -0.154 0.000 0.611 152 A CB -0.554 18.332 19.000 -0.189 0.000 0.832 152 A HN 0.305 nan 8.150 nan 0.000 0.442 153 L N -0.488 120.682 121.223 -0.090 0.000 2.013 153 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 153 L C 3.134 179.974 176.870 -0.050 0.000 1.073 153 L CA 1.329 56.134 54.840 -0.058 0.000 0.753 153 L CB -0.682 41.344 42.059 -0.055 0.000 0.890 153 L HN 0.460 nan 8.230 nan 0.000 0.432 154 A N -0.037 122.744 122.820 -0.064 0.000 1.865 154 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 154 A C 2.222 179.768 177.584 -0.064 0.000 1.191 154 A CA 2.037 54.041 52.037 -0.055 0.000 0.623 154 A CB -0.867 18.095 19.000 -0.064 0.000 0.826 154 A HN 0.334 nan 8.150 nan 0.000 0.444 155 L N -0.246 120.902 121.223 -0.123 0.000 2.079 155 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 155 L C 2.662 179.460 176.870 -0.119 0.000 1.081 155 L CA 2.190 56.897 54.840 -0.222 0.000 0.752 155 L CB -0.773 41.098 42.059 -0.314 0.000 0.896 155 L HN 0.367 nan 8.230 nan 0.000 0.433 156 A N -1.242 121.551 122.820 -0.045 0.000 1.972 156 A HA -0.156 4.163 4.320 -0.000 0.000 0.219 156 A C 2.186 179.808 177.584 0.063 0.000 1.169 156 A CA 1.585 53.640 52.037 0.031 0.000 0.635 156 A CB -0.435 18.584 19.000 0.032 0.000 0.810 156 A HN 0.517 nan 8.150 nan 0.000 0.446 157 E N -0.524 119.700 120.200 0.040 0.000 2.076 157 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 157 E C 1.981 178.642 176.600 0.103 0.000 0.979 157 E CA 1.096 57.530 56.400 0.057 0.000 0.807 157 E CB -0.288 29.429 29.700 0.029 0.000 0.761 157 E HN 0.835 nan 8.360 nan 0.000 0.454 158 E N -0.511 119.765 120.200 0.128 0.000 2.072 158 E HA -0.138 4.211 4.350 -0.000 0.000 0.191 158 E C 1.219 178.093 176.600 0.456 0.000 0.985 158 E CA 0.798 57.345 56.400 0.246 0.000 0.801 158 E CB 0.067 29.912 29.700 0.242 0.000 0.750 158 E HN 0.092 nan 8.360 nan 0.000 0.452 159 F N -0.406 119.574 119.950 0.050 0.000 2.749 159 F HA 0.322 4.849 4.527 -0.000 0.000 0.300 159 F C 1.115 176.938 175.800 0.039 0.000 1.103 159 F CA 0.597 58.634 58.000 0.063 0.000 1.342 159 F CB 0.696 39.745 39.000 0.081 0.000 1.098 159 F HN 0.098 nan 8.300 nan 0.000 0.586 160 G N 1.788 110.720 108.800 0.220 0.000 2.417 160 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.291 160 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.291 160 G C -0.401 174.581 174.900 0.136 0.000 1.094 160 G CA 0.203 45.383 45.100 0.133 0.000 1.146 160 G HN 0.298 nan 8.290 nan 0.000 0.519 161 L N -1.123 120.185 121.223 0.141 0.000 2.161 161 L HA 0.812 5.152 4.340 -0.000 0.000 0.248 161 L C 0.735 177.695 176.870 0.149 0.000 1.088 161 L CA -1.508 53.425 54.840 0.156 0.000 0.987 161 L CB 1.334 43.486 42.059 0.155 0.000 1.563 161 L HN 0.141 nan 8.230 nan 0.000 0.472 162 R N 0.349 120.975 120.500 0.210 0.000 2.476 162 R HA 0.595 4.935 4.340 -0.000 0.000 0.305 162 R C -1.054 175.304 176.300 0.097 0.000 0.965 162 R CA -0.660 55.522 56.100 0.135 0.000 0.867 162 R CB 1.944 32.315 30.300 0.117 0.000 1.176 162 R HN 0.657 nan 8.270 nan 0.000 0.447 163 A N 3.821 126.656 122.820 0.024 0.000 2.415 163 A HA 0.364 4.684 4.320 -0.000 0.000 0.309 163 A C 0.421 177.995 177.584 -0.017 0.000 1.356 163 A CA -0.523 51.524 52.037 0.016 0.000 0.998 163 A CB 0.021 19.009 19.000 -0.021 0.000 1.145 163 A HN 0.522 nan 8.150 nan 0.000 0.545 164 V N 0.961 120.885 119.914 0.018 0.000 2.834 164 V HA 0.800 4.920 4.120 -0.000 0.000 0.313 164 V C -2.440 173.725 176.094 0.119 0.000 1.060 164 V CA -2.342 59.930 62.300 -0.047 0.000 0.989 164 V CB 1.507 33.207 31.823 -0.205 0.000 1.041 164 V HN 0.678 nan 8.190 nan 0.000 0.459 165 P HA 0.187 nan 4.420 nan 0.000 0.276 165 P C 0.645 177.997 177.300 0.088 0.000 1.244 165 P CA -0.438 62.757 63.100 0.158 0.000 0.801 165 P CB 1.394 33.124 31.700 0.049 0.000 1.006 166 L N 1.678 122.886 121.223 -0.026 0.000 2.129 166 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 166 L C 2.155 178.893 176.870 -0.221 0.000 1.087 166 L CA 2.022 56.605 54.840 -0.429 0.000 0.757 166 L CB -1.322 40.369 42.059 -0.613 0.000 0.896 166 L HN 0.323 nan 8.230 nan 0.000 0.434 167 E N -0.460 119.675 120.200 -0.109 0.000 2.097 167 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 167 E C 2.027 178.598 176.600 -0.047 0.000 1.000 167 E CA 1.069 57.426 56.400 -0.072 0.000 0.804 167 E CB -0.220 29.455 29.700 -0.043 0.000 0.740 167 E HN 0.287 nan 8.360 nan 0.000 0.454 168 K N 0.224 120.598 120.400 -0.043 0.000 2.362 168 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 168 K C 1.916 178.601 176.600 0.141 0.000 1.045 168 K CA 0.922 57.205 56.287 -0.006 0.000 0.936 168 K CB -0.401 32.013 32.500 -0.142 0.000 0.747 168 K HN 0.185 nan 8.250 nan 0.000 0.467 169 A N 1.688 124.543 122.820 0.059 0.000 2.042 169 A HA -0.227 4.093 4.320 -0.000 0.000 0.222 169 A C 2.085 179.712 177.584 0.072 0.000 1.167 169 A CA 1.426 53.491 52.037 0.047 0.000 0.649 169 A CB -0.423 18.503 19.000 -0.123 0.000 0.809 169 A HN 0.349 nan 8.150 nan 0.000 0.457 170 R N -0.367 120.171 120.500 0.064 0.000 2.189 170 R HA -0.084 4.255 4.340 -0.000 0.000 0.223 170 R C 1.088 177.459 176.300 0.118 0.000 1.092 170 R CA 1.362 57.509 56.100 0.079 0.000 0.989 170 R CB -0.178 30.156 30.300 0.057 0.000 0.876 170 R HN 0.682 nan 8.270 nan 0.000 0.457 171 E N 0.217 120.531 120.200 0.190 0.000 2.474 171 E HA 0.171 4.521 4.350 -0.000 0.000 0.195 171 E C -0.076 176.658 176.600 0.223 0.000 1.039 171 E CA -0.317 56.229 56.400 0.243 0.000 0.881 171 E CB 0.824 30.729 29.700 0.341 0.000 0.970 171 E HN 0.224 nan 8.360 nan 0.000 0.486 172 A N 0.823 123.733 122.820 0.150 0.000 2.256 172 A HA 0.490 4.810 4.320 -0.000 0.000 0.318 172 A C 0.821 178.395 177.584 -0.017 0.000 1.103 172 A CA -0.516 51.499 52.037 -0.037 0.000 0.860 172 A CB 0.866 19.839 19.000 -0.045 0.000 1.182 172 A HN -0.029 nan 8.150 nan 0.000 0.501 173 R N -1.176 119.284 120.500 -0.067 0.000 2.419 173 R HA 0.239 4.579 4.340 -0.000 0.000 0.235 173 R C -1.127 175.170 176.300 -0.005 0.000 0.899 173 R CA 0.133 56.218 56.100 -0.024 0.000 1.048 173 R CB 0.177 30.452 30.300 -0.043 0.000 1.182 173 R HN 0.475 nan 8.270 nan 0.000 0.544 174 L N 1.321 122.535 121.223 -0.015 0.000 2.404 174 L HA 0.485 4.825 4.340 -0.000 0.000 0.272 174 L C -1.434 175.483 176.870 0.079 0.000 0.980 174 L CA -0.504 54.358 54.840 0.036 0.000 0.836 174 L CB 1.472 43.542 42.059 0.019 0.000 1.238 174 L HN -0.120 nan 8.230 nan 0.000 0.408 175 L N 5.649 126.967 121.223 0.158 0.000 2.322 175 L HA 0.749 5.089 4.340 -0.000 0.000 0.281 175 L C -0.905 176.146 176.870 0.302 0.000 1.014 175 L CA -0.889 54.090 54.840 0.233 0.000 0.815 175 L CB 2.061 44.323 42.059 0.339 0.000 1.247 175 L HN 0.308 nan 8.230 nan 0.000 0.421 176 V N 2.227 122.267 119.914 0.210 0.000 2.482 176 V HA 0.233 4.353 4.120 -0.000 0.000 0.295 176 V C -0.402 175.689 176.094 -0.004 0.000 1.026 176 V CA -0.755 61.645 62.300 0.167 0.000 0.856 176 V CB 1.894 33.794 31.823 0.127 0.000 1.001 176 V HN 0.703 nan 8.190 nan 0.000 0.424 177 N N 3.899 122.524 118.700 -0.124 0.000 2.415 177 N HA 0.442 5.182 4.740 -0.000 0.000 0.246 177 N C 0.455 175.891 175.510 -0.123 0.000 1.078 177 N CA 0.198 53.064 53.050 -0.306 0.000 0.942 177 N CB 1.630 39.725 38.487 -0.653 0.000 1.140 177 N HN 0.789 nan 8.380 nan 0.000 0.501 178 A N 2.544 125.317 122.820 -0.079 0.000 2.500 178 A HA 0.180 4.500 4.320 -0.000 0.000 0.267 178 A C 0.787 178.349 177.584 -0.036 0.000 1.290 178 A CA -0.088 51.919 52.037 -0.051 0.000 0.928 178 A CB -0.565 18.403 19.000 -0.055 0.000 1.066 178 A HN 0.675 nan 8.150 nan 0.000 0.516 179 T N -3.695 110.837 114.554 -0.038 0.000 2.910 179 T HA 0.447 4.796 4.350 -0.000 0.000 0.279 179 T C 0.624 175.306 174.700 -0.030 0.000 0.989 179 T CA -0.647 61.443 62.100 -0.016 0.000 0.968 179 T CB 0.928 69.814 68.868 0.030 0.000 1.135 179 T HN 0.206 nan 8.240 nan 0.000 0.562 180 R N -0.251 120.237 120.500 -0.021 0.000 2.334 180 R HA 0.270 4.610 4.340 -0.000 0.000 0.216 180 R C -0.045 176.242 176.300 -0.021 0.000 0.905 180 R CA -0.197 55.886 56.100 -0.028 0.000 1.064 180 R CB 0.071 30.355 30.300 -0.027 0.000 1.046 180 R HN 0.417 nan 8.270 nan 0.000 0.508 181 V N 1.051 120.957 119.914 -0.013 0.000 2.485 181 V HA 0.142 4.262 4.120 -0.000 0.000 0.287 181 V C 1.392 177.484 176.094 -0.003 0.000 1.022 181 V CA 1.242 63.541 62.300 -0.002 0.000 1.067 181 V CB 0.709 32.535 31.823 0.005 0.000 0.967 181 V HN 0.721 nan 8.190 nan 0.000 0.479 182 G N 4.025 112.834 108.800 0.014 0.000 2.284 182 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 182 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 182 G C 0.017 174.922 174.900 0.008 0.000 1.009 182 G CA -0.054 45.064 45.100 0.032 0.000 0.625 182 G HN 0.833 nan 8.290 nan 0.000 0.501 183 L N 2.470 123.680 121.223 -0.021 0.000 2.700 183 L HA 0.395 4.735 4.340 -0.000 0.000 0.272 183 L C 1.103 177.948 176.870 -0.042 0.000 1.176 183 L CA 1.142 55.950 54.840 -0.053 0.000 0.961 183 L CB -0.544 41.473 42.059 -0.069 0.000 1.249 183 L HN 0.393 nan 8.230 nan 0.000 0.487 184 E N 2.719 122.893 120.200 -0.044 0.000 2.440 184 E HA -0.283 4.067 4.350 -0.000 0.000 0.246 184 E C -0.370 176.225 176.600 -0.009 0.000 1.165 184 E CA 1.036 57.417 56.400 -0.031 0.000 0.726 184 E CB -1.076 28.595 29.700 -0.049 0.000 1.271 184 E HN 0.769 nan 8.360 nan 0.000 0.397 185 D N -1.040 119.364 120.400 0.007 0.000 2.714 185 D HA 0.203 4.843 4.640 -0.000 0.000 0.264 185 D C -2.023 174.300 176.300 0.039 0.000 1.231 185 D CA -1.806 52.206 54.000 0.019 0.000 0.802 185 D CB 0.877 41.687 40.800 0.017 0.000 1.319 185 D HN -0.168 nan 8.370 nan 0.000 0.528 186 P HA -0.153 nan 4.420 nan 0.000 0.218 186 P C 1.187 178.527 177.300 0.066 0.000 1.146 186 P CA 1.146 64.283 63.100 0.062 0.000 0.820 186 P CB 0.270 32.003 31.700 0.056 0.000 0.778 187 S N -2.714 113.018 115.700 0.053 0.000 2.556 187 S HA 0.393 4.863 4.470 -0.000 0.000 0.216 187 S C 0.829 175.465 174.600 0.060 0.000 0.970 187 S CA -0.252 57.980 58.200 0.053 0.000 0.912 187 S CB -0.282 62.942 63.200 0.040 0.000 0.790 187 S HN 0.056 nan 8.310 nan 0.000 0.504 188 A N 1.036 123.893 122.820 0.063 0.000 2.324 188 A HA 0.797 5.117 4.320 -0.000 0.000 0.330 188 A C -0.143 177.495 177.584 0.090 0.000 1.165 188 A CA -0.613 51.463 52.037 0.064 0.000 0.813 188 A CB 1.528 20.555 19.000 0.045 0.000 1.197 188 A HN 0.375 nan 8.150 nan 0.000 0.484 189 S N 1.953 117.711 115.700 0.095 0.000 2.536 189 S HA 0.675 5.145 4.470 -0.000 0.000 0.271 189 S C -2.237 172.399 174.600 0.061 0.000 1.134 189 S CA -0.943 57.336 58.200 0.132 0.000 0.897 189 S CB 1.795 65.137 63.200 0.237 0.000 1.094 189 S HN 0.520 nan 8.310 nan 0.000 0.473 190 P HA 0.158 nan 4.420 nan 0.000 0.231 190 P C -0.031 177.158 177.300 -0.185 0.000 1.168 190 P CA 0.210 63.251 63.100 -0.099 0.000 0.779 190 P CB 0.100 31.705 31.700 -0.158 0.000 0.844 191 L N 1.272 122.442 121.223 -0.087 0.000 2.319 191 L HA 0.573 4.913 4.340 -0.000 0.000 0.281 191 L C -2.818 174.023 176.870 -0.048 0.000 1.005 191 L CA -2.720 52.019 54.840 -0.169 0.000 0.828 191 L CB 1.563 43.454 42.059 -0.280 0.000 1.227 191 L HN -0.312 nan 8.230 nan 0.000 0.415 192 P HA 0.090 nan 4.420 nan 0.000 0.264 192 P C 0.283 177.656 177.300 0.121 0.000 1.193 192 P CA 0.221 63.337 63.100 0.027 0.000 0.763 192 P CB 1.005 32.695 31.700 -0.017 0.000 0.810 193 A N 4.187 127.158 122.820 0.251 0.000 1.997 193 A HA -0.263 4.057 4.320 -0.000 0.000 0.221 193 A C 1.749 179.516 177.584 0.304 0.000 1.172 193 A CA 1.837 54.118 52.037 0.408 0.000 0.645 193 A CB -0.891 18.221 19.000 0.186 0.000 0.813 193 A HN 0.550 nan 8.150 nan 0.000 0.454 194 E N -0.178 120.111 120.200 0.148 0.000 2.268 194 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 194 E C 1.378 178.026 176.600 0.080 0.000 0.995 194 E CA 0.599 57.056 56.400 0.096 0.000 0.836 194 E CB -0.212 29.519 29.700 0.051 0.000 0.763 194 E HN 0.647 nan 8.360 nan 0.000 0.491 195 L N 0.165 121.412 121.223 0.040 0.000 2.629 195 L HA 0.181 4.521 4.340 -0.000 0.000 0.230 195 L C -0.075 176.759 176.870 -0.059 0.000 1.151 195 L CA -0.483 54.336 54.840 -0.035 0.000 0.924 195 L CB -0.035 41.952 42.059 -0.120 0.000 1.137 195 L HN 0.040 nan 8.230 nan 0.000 0.457 196 F N 2.432 122.386 119.950 0.007 0.000 2.443 196 F HA 0.216 4.743 4.527 0.000 0.000 0.353 196 F C -1.343 174.464 175.800 0.012 0.000 1.101 196 F CA -2.154 55.850 58.000 0.008 0.000 1.226 196 F CB 0.332 39.322 39.000 -0.017 0.000 1.140 196 F HN -0.115 nan 8.300 nan 0.000 0.557 197 P HA -0.009 nan 4.420 nan 0.000 0.270 197 P C -0.030 177.349 177.300 0.131 0.000 1.223 197 P CA -0.015 63.170 63.100 0.142 0.000 0.785 197 P CB 0.976 32.750 31.700 0.123 0.000 0.923 198 E N 0.100 120.349 120.200 0.083 0.000 2.158 198 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 198 E C 0.315 176.938 176.600 0.038 0.000 0.982 198 E CA 1.285 57.717 56.400 0.054 0.000 0.823 198 E CB 0.290 30.014 29.700 0.039 0.000 0.766 198 E HN 0.498 nan 8.360 nan 0.000 0.468 199 E N -2.049 118.176 120.200 0.042 0.000 2.416 199 E HA 0.579 4.929 4.350 -0.000 0.000 0.273 199 E C -0.286 176.333 176.600 0.033 0.000 0.935 199 E CA -0.341 56.074 56.400 0.026 0.000 0.784 199 E CB 2.181 31.890 29.700 0.015 0.000 1.301 199 E HN 0.178 nan 8.360 nan 0.000 0.454 200 G N 0.184 108.997 108.800 0.022 0.000 2.247 200 G HA2 0.398 4.358 3.960 -0.000 0.000 0.229 200 G HA3 0.398 4.358 3.960 -0.000 0.000 0.229 200 G C -1.650 173.265 174.900 0.024 0.000 1.345 200 G CA -0.254 44.860 45.100 0.023 0.000 1.100 200 G HN 0.806 nan 8.290 nan 0.000 0.473 201 A N -1.291 121.553 122.820 0.040 0.000 2.606 201 A HA 1.092 5.412 4.320 -0.000 0.000 0.293 201 A C -0.341 177.295 177.584 0.087 0.000 1.082 201 A CA 0.557 52.620 52.037 0.044 0.000 0.685 201 A CB 1.203 20.219 19.000 0.026 0.000 1.284 201 A HN 2.583 nan 8.150 nan 0.000 0.408 202 A N 0.301 123.176 122.820 0.091 0.000 2.414 202 A HA 0.776 5.096 4.320 -0.000 0.000 0.306 202 A C -1.263 176.446 177.584 0.209 0.000 1.054 202 A CA -0.520 51.617 52.037 0.167 0.000 0.724 202 A CB 1.581 20.599 19.000 0.029 0.000 1.267 202 A HN 1.583 nan 8.150 nan 0.000 0.418 203 V N 1.953 122.072 119.914 0.341 0.000 2.638 203 V HA 0.477 4.597 4.120 -0.000 0.000 0.306 203 V C -1.193 175.139 176.094 0.397 0.000 1.052 203 V CA -0.595 61.891 62.300 0.310 0.000 0.885 203 V CB 1.968 33.971 31.823 0.299 0.000 0.999 203 V HN 0.933 nan 8.190 nan 0.000 0.424 204 D N 3.031 123.624 120.400 0.322 0.000 2.308 204 D HA 0.458 5.098 4.640 -0.000 0.000 0.242 204 D C 0.597 177.003 176.300 0.176 0.000 1.059 204 D CA -0.401 53.754 54.000 0.259 0.000 0.830 204 D CB 2.130 43.128 40.800 0.329 0.000 1.161 204 D HN 0.406 nan 8.370 nan 0.000 0.494 205 L N 2.166 123.470 121.223 0.135 0.000 2.554 205 L HA 0.147 4.487 4.340 -0.000 0.000 0.226 205 L C 0.607 177.589 176.870 0.187 0.000 1.137 205 L CA 0.114 55.052 54.840 0.163 0.000 0.863 205 L CB 0.144 42.268 42.059 0.109 0.000 0.985 205 L HN 0.153 nan 8.230 nan 0.000 0.451 206 V N 0.744 120.715 119.914 0.096 0.000 2.455 206 V HA -0.059 4.061 4.120 -0.000 0.000 0.273 206 V C 0.379 176.505 176.094 0.054 0.000 1.045 206 V CA -0.138 62.163 62.300 0.002 0.000 0.976 206 V CB 0.378 32.186 31.823 -0.024 0.000 0.993 206 V HN 0.303 nan 8.190 nan 0.000 0.475 207 Y N 2.757 123.047 120.300 -0.018 0.000 2.612 207 Y HA 0.573 5.123 4.550 -0.000 0.000 0.250 207 Y C 0.639 176.516 175.900 -0.038 0.000 1.175 207 Y CA -0.956 57.114 58.100 -0.051 0.000 1.205 207 Y CB 0.149 38.577 38.460 -0.053 0.000 1.201 207 Y HN 0.384 nan 8.280 nan 0.000 0.532 208 R N 3.011 123.397 120.500 -0.189 0.000 2.545 208 R HA 0.328 4.668 4.340 -0.000 0.000 0.289 208 R C -3.055 173.200 176.300 -0.076 0.000 1.327 208 R CA -1.800 54.225 56.100 -0.125 0.000 1.040 208 R CB 1.732 31.904 30.300 -0.214 0.000 1.176 208 R HN 0.064 nan 8.270 nan 0.000 0.518 209 P HA -0.010 nan 4.420 nan 0.000 0.274 209 P C 0.472 177.789 177.300 0.028 0.000 1.246 209 P CA -0.501 62.617 63.100 0.030 0.000 0.795 209 P CB 1.052 32.793 31.700 0.068 0.000 1.006 210 L N 1.095 122.333 121.223 0.026 0.000 2.017 210 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 210 L C 0.654 177.350 176.870 -0.290 0.000 1.073 210 L CA 1.478 56.248 54.840 -0.117 0.000 0.745 210 L CB -1.076 40.899 42.059 -0.140 0.000 0.894 210 L HN 0.356 nan 8.230 nan 0.000 0.432 211 W N 1.134 122.478 121.300 0.074 0.000 2.253 211 W HA 0.392 5.052 4.660 0.000 0.000 0.348 211 W C 0.618 177.179 176.519 0.070 0.000 0.920 211 W CA -0.557 56.827 57.345 0.065 0.000 1.518 211 W CB -0.075 29.407 29.460 0.038 0.000 1.446 211 W HN 0.068 nan 8.180 nan 0.000 0.361 212 T N -1.897 112.794 114.554 0.229 0.000 2.766 212 T HA 0.131 4.481 4.350 -0.000 0.000 0.295 212 T C 1.445 176.283 174.700 0.231 0.000 1.024 212 T CA -0.447 61.776 62.100 0.204 0.000 1.018 212 T CB 1.328 70.315 68.868 0.198 0.000 1.002 212 T HN 0.524 nan 8.240 nan 0.000 0.532 213 R N -0.465 120.155 120.500 0.200 0.000 2.081 213 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 213 R C 2.148 178.589 176.300 0.234 0.000 1.131 213 R CA 1.233 57.441 56.100 0.181 0.000 0.960 213 R CB -0.590 29.803 30.300 0.155 0.000 0.856 213 R HN 0.700 nan 8.270 nan 0.000 0.436 214 F N 1.342 121.385 119.950 0.154 0.000 2.091 214 F HA -0.231 4.296 4.527 0.000 0.000 0.299 214 F C 1.711 177.648 175.800 0.229 0.000 1.103 214 F CA 1.736 59.873 58.000 0.228 0.000 1.228 214 F CB -0.351 38.758 39.000 0.182 0.000 0.984 214 F HN 0.008 nan 8.300 nan 0.000 0.477 215 L N -0.487 120.814 121.223 0.130 0.000 2.156 215 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 215 L C 2.631 179.534 176.870 0.055 0.000 1.095 215 L CA 1.067 55.940 54.840 0.056 0.000 0.770 215 L CB -0.566 41.657 42.059 0.274 0.000 0.914 215 L HN 0.058 nan 8.230 nan 0.000 0.439 216 R N 0.105 120.664 120.500 0.097 0.000 2.066 216 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 216 R C 2.196 178.422 176.300 -0.125 0.000 1.131 216 R CA 1.380 57.485 56.100 0.009 0.000 0.955 216 R CB -0.224 30.100 30.300 0.040 0.000 0.851 216 R HN 0.398 nan 8.270 nan 0.000 0.432 217 E N 0.529 120.634 120.200 -0.159 0.000 2.051 217 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 217 E C 2.106 178.297 176.600 -0.681 0.000 0.991 217 E CA 1.219 57.422 56.400 -0.329 0.000 0.799 217 E CB -0.166 29.411 29.700 -0.205 0.000 0.748 217 E HN 0.360 nan 8.360 nan 0.000 0.449 218 A N 1.768 124.074 122.820 -0.857 0.000 1.908 218 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 218 A C 2.079 179.405 177.584 -0.429 0.000 1.181 218 A CA 1.920 53.432 52.037 -0.875 0.000 0.627 218 A CB -0.469 18.192 19.000 -0.564 0.000 0.818 218 A HN 0.105 nan 8.150 nan 0.000 0.445 219 K N -0.429 119.812 120.400 -0.266 0.000 2.057 219 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 219 K C 2.127 178.618 176.600 -0.182 0.000 1.049 219 K CA 1.199 57.387 56.287 -0.165 0.000 0.931 219 K CB -0.341 32.087 32.500 -0.119 0.000 0.714 219 K HN 0.356 nan 8.250 nan 0.000 0.440 220 A N 1.267 123.961 122.820 -0.210 0.000 1.972 220 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 220 A C 1.700 179.175 177.584 -0.182 0.000 1.169 220 A CA 1.288 53.219 52.037 -0.176 0.000 0.635 220 A CB -0.218 18.682 19.000 -0.166 0.000 0.810 220 A HN 0.146 nan 8.150 nan 0.000 0.446 221 K N -1.069 119.173 120.400 -0.264 0.000 2.487 221 K HA 0.116 4.436 4.320 -0.000 0.000 0.192 221 K C 1.209 177.722 176.600 -0.145 0.000 1.027 221 K CA 0.731 56.884 56.287 -0.223 0.000 1.054 221 K CB -0.301 31.989 32.500 -0.350 0.000 0.824 221 K HN 0.769 nan 8.250 nan 0.000 0.510 222 G N 0.719 109.440 108.800 -0.133 0.000 2.195 222 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 222 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 222 G C -0.040 174.819 174.900 -0.069 0.000 0.984 222 G CA -0.114 44.934 45.100 -0.085 0.000 0.633 222 G HN 0.175 nan 8.290 nan 0.000 0.525 223 L N 1.115 122.285 121.223 -0.088 0.000 2.452 223 L HA 0.441 4.781 4.340 -0.000 0.000 0.267 223 L C 1.124 177.972 176.870 -0.037 0.000 1.188 223 L CA 0.175 54.986 54.840 -0.049 0.000 0.821 223 L CB 0.526 42.560 42.059 -0.042 0.000 1.102 223 L HN 0.119 nan 8.230 nan 0.000 0.470 224 K N 1.399 121.794 120.400 -0.008 0.000 2.270 224 K HA 0.529 4.849 4.320 -0.000 0.000 0.276 224 K C -0.645 175.973 176.600 0.029 0.000 1.023 224 K CA -0.464 55.828 56.287 0.009 0.000 0.955 224 K CB 1.232 33.737 32.500 0.009 0.000 0.975 224 K HN 0.482 nan 8.250 nan 0.000 0.471 225 V N -0.780 119.175 119.914 0.068 0.000 3.001 225 V HA 0.545 4.665 4.120 -0.000 0.000 0.314 225 V C -1.030 175.135 176.094 0.118 0.000 1.099 225 V CA -0.987 61.377 62.300 0.107 0.000 0.989 225 V CB 1.832 33.765 31.823 0.183 0.000 1.040 225 V HN 0.866 nan 8.190 nan 0.000 0.434 226 Q N 1.240 121.086 119.800 0.077 0.000 2.268 226 Q HA 0.530 4.870 4.340 -0.000 0.000 0.266 226 Q C -0.248 175.717 176.000 -0.058 0.000 1.006 226 Q CA -0.313 55.498 55.803 0.014 0.000 0.824 226 Q CB 2.420 31.164 28.738 0.009 0.000 1.306 226 Q HN 1.198 nan 8.270 nan 0.000 0.424 227 T N -0.275 114.149 114.554 -0.217 0.000 2.689 227 T HA 0.314 4.664 4.350 -0.000 0.000 0.308 227 T C 1.097 175.749 174.700 -0.079 0.000 1.021 227 T CA 0.175 62.103 62.100 -0.287 0.000 0.973 227 T CB 0.567 69.136 68.868 -0.499 0.000 1.113 227 T HN 0.732 nan 8.240 nan 0.000 0.522 228 G N -0.833 107.955 108.800 -0.019 0.000 2.777 228 G HA2 0.123 4.083 3.960 -0.000 0.000 0.211 228 G HA3 0.123 4.083 3.960 -0.000 0.000 0.211 228 G C 1.415 176.270 174.900 -0.075 0.000 1.149 228 G CA -0.103 45.038 45.100 0.068 0.000 0.785 228 G HN 0.649 nan 8.290 nan 0.000 0.536 229 L N 0.601 121.727 121.223 -0.163 0.000 2.017 229 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 229 L C 0.085 176.884 176.870 -0.118 0.000 1.073 229 L CA 1.200 55.900 54.840 -0.234 0.000 0.745 229 L CB -1.262 40.676 42.059 -0.203 0.000 0.894 229 L HN 0.120 nan 8.230 nan 0.000 0.432 230 P HA -0.256 nan 4.420 nan 0.000 0.216 230 P C 1.859 179.269 177.300 0.184 0.000 1.153 230 P CA 1.717 64.868 63.100 0.085 0.000 0.858 230 P CB -0.047 31.700 31.700 0.080 0.000 0.789 231 M N -1.540 118.133 119.600 0.121 0.000 2.117 231 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 231 M C 1.876 178.260 176.300 0.140 0.000 1.065 231 M CA 1.729 57.134 55.300 0.175 0.000 1.114 231 M CB -0.673 32.063 32.600 0.227 0.000 1.361 231 M HN -0.126 nan 8.290 nan 0.000 0.408 232 L N 0.884 122.117 121.223 0.017 0.000 2.046 232 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 232 L C 2.568 179.409 176.870 -0.048 0.000 1.077 232 L CA 2.215 57.023 54.840 -0.054 0.000 0.747 232 L CB -0.929 40.974 42.059 -0.260 0.000 0.896 232 L HN 0.376 nan 8.230 nan 0.000 0.432 233 A N -1.609 121.164 122.820 -0.077 0.000 1.902 233 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 233 A C 2.064 179.552 177.584 -0.159 0.000 1.181 233 A CA 1.811 53.750 52.037 -0.164 0.000 0.623 233 A CB -1.253 17.617 19.000 -0.217 0.000 0.818 233 A HN 0.626 nan 8.150 nan 0.000 0.443 234 W N 0.313 121.571 121.300 -0.069 0.000 2.418 234 W HA -0.111 4.549 4.660 -0.000 0.000 0.292 234 W C 2.744 179.247 176.519 -0.027 0.000 1.213 234 W CA 1.469 58.787 57.345 -0.044 0.000 1.283 234 W CB -0.197 29.244 29.460 -0.031 0.000 1.119 234 W HN 0.632 nan 8.180 nan 0.000 0.542 235 Q N -0.302 119.627 119.800 0.213 0.000 2.124 235 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 235 Q C 2.142 178.185 176.000 0.072 0.000 0.977 235 Q CA 2.176 58.065 55.803 0.143 0.000 0.850 235 Q CB -1.460 27.362 28.738 0.139 0.000 0.901 235 Q HN 0.151 nan 8.270 nan 0.000 0.429 236 G N 0.531 109.352 108.800 0.035 0.000 2.394 236 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.214 236 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.214 236 G C 1.591 176.468 174.900 -0.038 0.000 1.176 236 G CA 0.831 45.937 45.100 0.010 0.000 0.786 236 G HN 0.580 nan 8.290 nan 0.000 0.533 237 A N 0.480 123.226 122.820 -0.124 0.000 1.933 237 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 237 A C 2.418 179.984 177.584 -0.030 0.000 1.175 237 A CA 1.116 53.073 52.037 -0.133 0.000 0.628 237 A CB -0.356 18.452 19.000 -0.319 0.000 0.814 237 A HN 0.352 nan 8.150 nan 0.000 0.444 238 L N -0.954 120.269 121.223 0.001 0.000 2.093 238 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 238 L C 3.106 179.871 176.870 -0.175 0.000 1.085 238 L CA 0.944 55.779 54.840 -0.008 0.000 0.755 238 L CB -0.546 41.555 42.059 0.071 0.000 0.904 238 L HN 0.442 nan 8.230 nan 0.000 0.435 239 A N -0.156 122.504 122.820 -0.267 0.000 1.902 239 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 239 A C 2.169 179.116 177.584 -1.061 0.000 1.181 239 A CA 1.510 53.105 52.037 -0.737 0.000 0.623 239 A CB -0.856 17.715 19.000 -0.714 0.000 0.818 239 A HN 0.364 nan 8.150 nan 0.000 0.443 240 F N 0.332 119.952 119.950 -0.551 0.000 2.134 240 F HA -0.167 4.360 4.527 0.001 0.000 0.299 240 F C 2.428 178.155 175.800 -0.122 0.000 1.097 240 F CA 2.062 59.947 58.000 -0.191 0.000 1.264 240 F CB -0.164 38.846 39.000 0.017 0.000 1.001 240 F HN 0.211 nan 8.300 nan 0.000 0.479 241 R N -0.098 120.418 120.500 0.026 0.000 2.091 241 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 241 R C 2.163 178.388 176.300 -0.125 0.000 1.136 241 R CA 1.691 57.792 56.100 0.002 0.000 0.959 241 R CB -0.593 29.709 30.300 0.003 0.000 0.856 241 R HN 0.311 nan 8.270 nan 0.000 0.437 242 L N -0.029 121.021 121.223 -0.289 0.000 2.012 242 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 242 L C 2.108 178.865 176.870 -0.188 0.000 1.073 242 L CA 1.712 56.329 54.840 -0.371 0.000 0.748 242 L CB -0.688 40.990 42.059 -0.636 0.000 0.891 242 L HN 0.343 nan 8.230 nan 0.000 0.431 243 W N -0.773 120.437 121.300 -0.150 0.000 2.381 243 W HA -0.076 4.583 4.660 -0.001 0.000 0.301 243 W C 2.456 178.919 176.519 -0.093 0.000 1.205 243 W CA 1.839 59.130 57.345 -0.089 0.000 1.285 243 W CB -1.547 27.859 29.460 -0.091 0.000 1.133 243 W HN 0.411 nan 8.180 nan 0.000 0.521 244 T N -4.959 109.616 114.554 0.034 0.000 2.975 244 T HA 0.407 4.757 4.350 -0.000 0.000 0.261 244 T C 1.555 176.278 174.700 0.039 0.000 0.984 244 T CA 0.808 62.923 62.100 0.025 0.000 0.911 244 T CB 0.527 69.378 68.868 -0.028 0.000 1.127 244 T HN 0.225 nan 8.240 nan 0.000 0.514 245 G N 1.463 110.278 108.800 0.024 0.000 2.176 245 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.253 245 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.253 245 G C -0.175 174.766 174.900 0.068 0.000 0.979 245 G CA 0.182 45.299 45.100 0.029 0.000 0.641 245 G HN 0.648 nan 8.290 nan 0.000 0.530 246 L N 0.185 121.491 121.223 0.137 0.000 2.329 246 L HA 0.757 5.097 4.340 -0.000 0.000 0.279 246 L C -0.036 176.965 176.870 0.219 0.000 1.014 246 L CA -1.198 53.746 54.840 0.173 0.000 0.814 246 L CB 1.880 44.078 42.059 0.230 0.000 1.257 246 L HN 0.108 nan 8.230 nan 0.000 0.424 247 L N 6.257 127.539 121.223 0.098 0.000 2.265 247 L HA 0.557 4.897 4.340 -0.000 0.000 0.289 247 L C -2.141 174.691 176.870 -0.064 0.000 1.033 247 L CA -1.267 53.593 54.840 0.034 0.000 0.814 247 L CB 0.919 42.979 42.059 0.002 0.000 1.203 247 L HN 0.319 nan 8.230 nan 0.000 0.423 248 P HA 0.056 nan 4.420 nan 0.000 0.275 248 P C -0.847 176.353 177.300 -0.166 0.000 1.228 248 P CA -0.415 62.542 63.100 -0.238 0.000 0.786 248 P CB 0.731 32.184 31.700 -0.413 0.000 0.927 249 D N 3.060 123.420 120.400 -0.067 0.000 2.479 249 D HA -0.029 4.611 4.640 -0.000 0.000 0.257 249 D C -1.382 174.802 176.300 -0.194 0.000 1.230 249 D CA -1.142 52.809 54.000 -0.082 0.000 0.912 249 D CB 0.571 41.397 40.800 0.042 0.000 1.130 249 D HN 0.125 nan 8.370 nan 0.000 0.515 250 P HA -0.098 nan 4.420 nan 0.000 0.219 250 P C 1.264 178.304 177.300 -0.434 0.000 1.146 250 P CA 0.779 63.480 63.100 -0.664 0.000 0.808 250 P CB 0.320 31.165 31.700 -1.425 0.000 0.779 251 S N -0.556 114.965 115.700 -0.298 0.000 2.355 251 S HA -0.080 4.390 4.470 -0.000 0.000 0.222 251 S C 2.239 176.650 174.600 -0.315 0.000 1.031 251 S CA 1.537 59.605 58.200 -0.221 0.000 0.993 251 S CB -1.492 61.629 63.200 -0.132 0.000 0.859 251 S HN 0.267 nan 8.310 nan 0.000 0.453 252 G N 1.693 110.267 108.800 -0.378 0.000 2.432 252 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 252 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 252 G C 1.352 175.536 174.900 -1.195 0.000 1.135 252 G CA 0.660 45.232 45.100 -0.879 0.000 0.767 252 G HN 0.283 nan 8.290 nan 0.000 0.550 253 M N 0.437 119.646 119.600 -0.652 0.000 2.132 253 M HA 0.001 4.481 4.480 -0.000 0.000 0.263 253 M C 2.301 178.363 176.300 -0.398 0.000 1.065 253 M CA 1.363 56.386 55.300 -0.461 0.000 1.122 253 M CB -0.964 31.434 32.600 -0.336 0.000 1.365 253 M HN 0.491 nan 8.290 nan 0.000 0.411 254 E N 0.512 120.504 120.200 -0.346 0.000 2.047 254 E HA -0.255 4.095 4.350 -0.000 0.000 0.191 254 E C 1.892 178.345 176.600 -0.245 0.000 0.987 254 E CA 1.543 57.791 56.400 -0.254 0.000 0.799 254 E CB 0.041 29.628 29.700 -0.190 0.000 0.752 254 E HN 0.300 nan 8.360 nan 0.000 0.449 255 E N 0.704 120.728 120.200 -0.292 0.000 2.085 255 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 255 E C 1.766 178.218 176.600 -0.247 0.000 0.994 255 E CA 1.641 57.892 56.400 -0.248 0.000 0.801 255 E CB -0.484 29.052 29.700 -0.275 0.000 0.743 255 E HN 0.373 nan 8.360 nan 0.000 0.453 256 A N 0.710 123.317 122.820 -0.355 0.000 1.933 256 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 256 A C 2.444 179.935 177.584 -0.156 0.000 1.175 256 A CA 2.201 54.086 52.037 -0.254 0.000 0.628 256 A CB -1.002 17.821 19.000 -0.294 0.000 0.814 256 A HN 0.387 nan 8.150 nan 0.000 0.444 257 A N -0.085 122.628 122.820 -0.179 0.000 1.877 257 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 257 A C 2.259 179.794 177.584 -0.081 0.000 1.186 257 A CA 1.498 53.457 52.037 -0.129 0.000 0.620 257 A CB -0.479 18.414 19.000 -0.180 0.000 0.822 257 A HN 0.558 nan 8.150 nan 0.000 0.443 258 R N -0.970 119.475 120.500 -0.091 0.000 2.073 258 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 258 R C 2.537 178.825 176.300 -0.020 0.000 1.134 258 R CA 1.482 57.554 56.100 -0.045 0.000 0.952 258 R CB -0.390 29.881 30.300 -0.048 0.000 0.850 258 R HN 0.579 nan 8.270 nan 0.000 0.433 259 R N 0.928 121.404 120.500 -0.039 0.000 2.091 259 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 259 R C 2.196 178.498 176.300 0.004 0.000 1.136 259 R CA 1.636 57.725 56.100 -0.019 0.000 0.959 259 R CB -0.262 30.017 30.300 -0.036 0.000 0.856 259 R HN 0.240 nan 8.270 nan 0.000 0.437 260 A N 1.031 123.852 122.820 0.002 0.000 1.902 260 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 260 A C 2.209 179.827 177.584 0.056 0.000 1.181 260 A CA 1.195 53.251 52.037 0.031 0.000 0.623 260 A CB -0.520 18.498 19.000 0.031 0.000 0.818 260 A HN 0.373 nan 8.150 nan 0.000 0.443 261 L N -1.540 119.716 121.223 0.055 0.000 2.141 261 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 261 L C 1.867 178.775 176.870 0.064 0.000 1.094 261 L CA 0.924 55.811 54.840 0.078 0.000 0.763 261 L CB -0.387 41.723 42.059 0.085 0.000 0.908 261 L HN 0.650 nan 8.230 nan 0.000 0.437 262 G N -0.028 108.800 108.800 0.046 0.000 2.136 262 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.242 262 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.242 262 G C 0.142 175.070 174.900 0.045 0.000 0.989 262 G CA 0.234 45.359 45.100 0.042 0.000 0.682 262 G HN 0.322 nan 8.290 nan 0.000 0.522 263 V N 0.000 119.944 119.914 0.049 0.000 2.409 263 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 263 V CA 0.000 62.338 62.300 0.064 0.000 1.235 263 V CB 0.000 31.872 31.823 0.081 0.000 1.184 263 V HN 0.000 nan 8.190 nan 0.000 0.556