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 3k2h_1_B DATA FIRST_RESID 4 DATA SEQUENCE SYEGCGDLTI FVAVALNKVI GHKNQIPWPH ITHDFRFLRN GTTYIPPEVL DATA SEQUENCE SKNPDIQNVV IFGRKTYESI PKASLPLKNR INVILSRTVK EVPGCLVYED DATA SEQUENCE LSTAIRDLRA NVPHNKIFIL GGSFLYKEVL DNGLCDKIYL TRLNKEYPGD DATA SEQUENCE TYFPDIPDTF EITAISPTFS TDFVSYDFVI YERKDCKXXX XXPPFDQLLM DATA SEQUENCE TGTDISVPKP KYVACPGVRI RNHEEFQYLD ILADVLSHGV LKPNRTGTDA DATA SEQUENCE YSKFGYQMRF DLSRSFPLLT TKKVALRSII EELLWFIKGS TNGNDLLAKN DATA SEQUENCE VRIWELNGRR DFLDKNGFTD REEHDLGPIY GFQWRHFGAE YLDMHADYTG DATA SEQUENCE KGIDQLAEII NRIKTNPNDR RLIVCSWNVS DLKKMALPPC HCFFQFYVSD DATA SEQUENCE NKLSCMMHQR SCDLGLGVPF NIASYSILTA MVAQVCGLGL GEFVHNLADA DATA SEQUENCE HIYVDHVDAV TTQIARIPHP FPRLRLNPDI RNIEDFTIDD IVVEDYVSHP DATA SEQUENCE PIPMAMSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.411 174.600 -0.316 0.000 1.055 4 S CA 0.000 58.079 58.200 -0.202 0.000 1.107 4 S CB 0.000 63.053 63.200 -0.245 0.000 0.593 5 Y N 2.815 123.117 120.300 0.004 0.000 2.683 5 Y HA 0.482 5.028 4.550 -0.007 0.000 0.297 5 Y C 0.543 176.444 175.900 0.001 0.000 1.147 5 Y CA -0.641 57.461 58.100 0.003 0.000 1.274 5 Y CB -0.010 38.456 38.460 0.010 0.000 1.143 5 Y HN 0.277 nan 8.280 nan 0.000 0.527 6 E N 0.514 120.766 120.200 0.086 0.000 2.465 6 E HA 0.198 4.544 4.350 -0.007 0.000 0.260 6 E C 1.203 177.836 176.600 0.056 0.000 0.980 6 E CA 1.026 57.462 56.400 0.059 0.000 0.927 6 E CB 0.158 29.873 29.700 0.025 0.000 0.934 6 E HN 0.696 nan 8.360 nan 0.000 0.459 7 G N 3.308 112.139 108.800 0.052 0.000 2.148 7 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.254 7 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.254 7 G C 0.479 175.409 174.900 0.050 0.000 0.981 7 G CA 0.212 45.337 45.100 0.041 0.000 0.670 7 G HN 0.626 nan 8.290 nan 0.000 0.528 8 C N 0.940 120.288 119.300 0.080 0.000 2.881 8 C HA 0.652 5.108 4.460 -0.007 0.000 0.290 8 C C 1.812 176.833 174.990 0.051 0.000 1.362 8 C CA -0.286 58.783 59.018 0.085 0.000 1.757 8 C CB -0.682 27.173 27.740 0.192 0.000 2.265 8 C HN 0.880 nan 8.230 nan 0.000 0.600 9 G N -0.480 108.345 108.800 0.042 0.000 2.568 9 G HA2 0.457 4.413 3.960 -0.007 0.000 0.293 9 G HA3 0.457 4.413 3.960 -0.007 0.000 0.293 9 G C -0.168 174.754 174.900 0.036 0.000 1.347 9 G CA 0.088 45.207 45.100 0.033 0.000 1.039 9 G HN 0.251 nan 8.290 nan 0.000 0.523 10 D N -1.535 118.893 120.400 0.047 0.000 2.689 10 D HA -0.158 4.478 4.640 -0.007 0.000 0.237 10 D C 0.057 176.386 176.300 0.048 0.000 1.148 10 D CA 0.493 54.526 54.000 0.055 0.000 0.656 10 D CB -1.284 39.540 40.800 0.040 0.000 1.050 10 D HN 0.290 nan 8.370 nan 0.000 0.426 11 L N 0.399 121.660 121.223 0.064 0.000 2.276 11 L HA 0.380 4.716 4.340 -0.007 0.000 0.286 11 L C 0.926 177.880 176.870 0.139 0.000 1.061 11 L CA -0.407 54.473 54.840 0.066 0.000 0.807 11 L CB 1.638 43.734 42.059 0.062 0.000 1.177 11 L HN -0.100 nan 8.230 nan 0.000 0.429 12 T N 4.303 118.953 114.554 0.161 0.000 2.749 12 T HA 0.504 4.850 4.350 -0.007 0.000 0.287 12 T C 0.109 175.093 174.700 0.473 0.000 0.970 12 T CA -0.287 62.009 62.100 0.327 0.000 0.980 12 T CB 0.988 70.100 68.868 0.408 0.000 0.924 12 T HN 0.279 nan 8.240 nan 0.000 0.456 13 I N 3.406 124.209 120.570 0.389 0.000 2.395 13 I HA 0.365 4.531 4.170 -0.007 0.000 0.289 13 I C -0.642 175.685 176.117 0.352 0.000 1.023 13 I CA -0.434 61.108 61.300 0.402 0.000 1.350 13 I CB 0.722 38.888 38.000 0.278 0.000 1.409 13 I HN 0.499 nan 8.210 nan 0.000 0.507 14 F N 6.016 126.164 119.950 0.330 0.000 2.467 14 F HA 0.658 5.181 4.527 -0.007 0.000 0.336 14 F C -0.131 175.801 175.800 0.221 0.000 1.123 14 F CA -0.542 57.609 58.000 0.251 0.000 0.964 14 F CB 1.818 40.902 39.000 0.140 0.000 1.136 14 F HN 0.061 nan 8.300 nan 0.000 0.447 15 V N 2.613 122.645 119.914 0.197 0.000 3.120 15 V HA 0.881 4.997 4.120 -0.007 0.000 0.303 15 V C -1.669 174.461 176.094 0.060 0.000 1.238 15 V CA -0.659 61.677 62.300 0.061 0.000 1.008 15 V CB 2.119 33.615 31.823 -0.546 0.000 1.064 15 V HN 0.879 nan 8.190 nan 0.000 0.434 16 A N 4.565 127.490 122.820 0.174 0.000 2.331 16 A HA 0.903 5.219 4.320 -0.007 0.000 0.320 16 A C -1.304 176.398 177.584 0.195 0.000 1.138 16 A CA -0.508 51.630 52.037 0.169 0.000 0.790 16 A CB 1.679 20.883 19.000 0.341 0.000 1.206 16 A HN 1.202 nan 8.150 nan 0.000 0.470 17 V N 1.823 121.722 119.914 -0.025 0.000 2.623 17 V HA 0.651 4.768 4.120 -0.007 0.000 0.304 17 V C 0.623 176.673 176.094 -0.074 0.000 1.054 17 V CA -0.422 61.898 62.300 0.033 0.000 0.882 17 V CB 1.325 33.112 31.823 -0.059 0.000 1.002 17 V HN 1.297 nan 8.190 nan 0.000 0.424 18 A N 2.972 125.823 122.820 0.051 0.000 2.296 18 A HA 0.556 4.872 4.320 -0.007 0.000 0.264 18 A C 1.071 178.700 177.584 0.074 0.000 1.097 18 A CA -0.157 51.907 52.037 0.047 0.000 0.811 18 A CB 0.192 19.386 19.000 0.324 0.000 1.072 18 A HN 0.939 nan 8.150 nan 0.000 0.495 19 L N 0.435 121.694 121.223 0.060 0.000 2.079 19 L HA -0.153 4.183 4.340 -0.007 0.000 0.210 19 L C 1.718 178.629 176.870 0.068 0.000 1.081 19 L CA 2.469 57.330 54.840 0.034 0.000 0.752 19 L CB -0.696 41.358 42.059 -0.009 0.000 0.896 19 L HN 0.857 nan 8.230 nan 0.000 0.433 20 N N -0.562 118.201 118.700 0.105 0.000 2.362 20 N HA -0.083 4.653 4.740 -0.007 0.000 0.211 20 N C 0.361 176.013 175.510 0.238 0.000 1.170 20 N CA 0.317 53.458 53.050 0.151 0.000 0.828 20 N CB -0.322 38.255 38.487 0.149 0.000 1.034 20 N HN 0.420 nan 8.380 nan 0.000 0.475 21 K N -2.009 118.517 120.400 0.210 0.000 3.472 21 K HA -0.148 4.169 4.320 -0.007 0.000 0.315 21 K C -0.566 176.176 176.600 0.237 0.000 1.320 21 K CA 0.752 57.201 56.287 0.271 0.000 0.962 21 K CB -1.984 30.718 32.500 0.336 0.000 1.251 21 K HN 0.109 nan 8.250 nan 0.000 0.443 22 V N 1.941 121.896 119.914 0.069 0.000 2.655 22 V HA 0.027 4.143 4.120 -0.007 0.000 0.300 22 V C 1.608 177.798 176.094 0.159 0.000 1.044 22 V CA 1.025 63.226 62.300 -0.164 0.000 1.095 22 V CB 0.787 32.510 31.823 -0.166 0.000 0.952 22 V HN 0.368 nan 8.190 nan 0.000 0.485 23 I N 1.527 122.160 120.570 0.105 0.000 4.439 23 I HA 0.651 4.817 4.170 -0.007 0.000 0.331 23 I C 0.657 176.764 176.117 -0.016 0.000 1.345 23 I CA 0.090 61.505 61.300 0.192 0.000 1.193 23 I CB 0.826 39.014 38.000 0.313 0.000 1.221 23 I HN 0.598 nan 8.210 nan 0.000 0.429 24 G N 0.444 109.221 108.800 -0.038 0.000 2.733 24 G HA2 0.560 4.516 3.960 -0.007 0.000 0.297 24 G HA3 0.560 4.516 3.960 -0.007 0.000 0.297 24 G C -2.300 172.616 174.900 0.026 0.000 1.422 24 G CA -0.419 44.656 45.100 -0.041 0.000 0.942 24 G HN 0.313 nan 8.290 nan 0.000 0.510 25 H N 0.593 119.602 119.070 -0.103 0.000 3.096 25 H HA 0.403 4.955 4.556 -0.007 0.000 0.335 25 H C 0.231 175.532 175.328 -0.045 0.000 0.990 25 H CA -0.714 55.297 56.048 -0.062 0.000 1.393 25 H CB 0.877 30.598 29.762 -0.069 0.000 1.742 25 H HN 0.627 nan 8.280 nan 0.000 0.501 26 K N 4.225 124.425 120.400 -0.334 0.000 3.156 26 K HA -0.309 4.007 4.320 -0.007 0.000 0.266 26 K C -0.088 176.426 176.600 -0.143 0.000 0.966 26 K CA 0.699 56.821 56.287 -0.276 0.000 0.719 26 K CB -1.212 31.041 32.500 -0.411 0.000 1.333 26 K HN 0.884 nan 8.250 nan 0.000 0.468 27 N N 0.160 118.814 118.700 -0.076 0.000 2.708 27 N HA -0.206 4.530 4.740 -0.007 0.000 0.249 27 N C -0.682 174.787 175.510 -0.067 0.000 1.097 27 N CA 1.722 54.741 53.050 -0.052 0.000 0.710 27 N CB -0.408 38.051 38.487 -0.047 0.000 1.032 27 N HN 0.650 nan 8.380 nan 0.000 0.551 28 Q N -0.582 119.171 119.800 -0.079 0.000 2.484 28 Q HA 0.527 4.863 4.340 -0.007 0.000 0.285 28 Q C 0.117 176.035 176.000 -0.138 0.000 1.097 28 Q CA -0.910 54.844 55.803 -0.082 0.000 0.802 28 Q CB 1.638 30.335 28.738 -0.068 0.000 1.444 28 Q HN 0.166 nan 8.270 nan 0.000 0.429 29 I N 2.523 122.982 120.570 -0.186 0.000 2.683 29 I HA -0.039 4.127 4.170 -0.007 0.000 0.286 29 I C -1.610 174.155 176.117 -0.587 0.000 1.175 29 I CA -1.039 59.976 61.300 -0.476 0.000 1.429 29 I CB 0.380 38.121 38.000 -0.431 0.000 1.371 29 I HN 0.452 nan 8.210 nan 0.000 0.569 30 P HA -0.057 nan 4.420 nan 0.000 0.222 30 P C -0.816 176.233 177.300 -0.419 0.000 1.153 30 P CA 0.730 63.552 63.100 -0.464 0.000 0.798 30 P CB 0.107 31.619 31.700 -0.314 0.000 0.796 31 W N -1.390 119.621 121.300 -0.480 0.000 2.576 31 W HA 0.654 5.310 4.660 -0.007 0.000 0.360 31 W C -2.711 173.591 176.519 -0.362 0.000 1.109 31 W CA -3.173 53.724 57.345 -0.746 0.000 1.237 31 W CB -1.412 27.416 29.460 -1.054 0.000 1.369 31 W HN -0.359 nan 8.180 nan 0.000 0.609 32 P HA -0.007 nan 4.420 nan 0.000 0.269 32 P C -0.482 176.810 177.300 -0.013 0.000 1.209 32 P CA 0.205 63.077 63.100 -0.381 0.000 0.776 32 P CB 0.277 31.388 31.700 -0.983 0.000 0.876 33 H N 1.270 120.301 119.070 -0.066 0.000 2.928 33 H HA 0.121 4.673 4.556 -0.006 0.000 0.338 33 H C 0.150 175.488 175.328 0.018 0.000 1.047 33 H CA -0.289 55.726 56.048 -0.055 0.000 1.435 33 H CB 0.219 29.970 29.762 -0.018 0.000 1.428 33 H HN 0.285 nan 8.280 nan 0.000 0.590 34 I N 3.151 123.670 120.570 -0.086 0.000 2.388 34 I HA -0.011 4.155 4.170 -0.007 0.000 0.281 34 I C 1.540 177.456 176.117 -0.335 0.000 1.046 34 I CA -0.241 60.976 61.300 -0.138 0.000 1.187 34 I CB 1.344 39.138 38.000 -0.343 0.000 1.351 34 I HN 0.735 nan 8.210 nan 0.000 0.472 35 T N 0.200 114.696 114.554 -0.096 0.000 2.915 35 T HA -0.220 4.126 4.350 -0.007 0.000 0.269 35 T C 1.762 176.537 174.700 0.126 0.000 1.071 35 T CA 1.250 63.357 62.100 0.011 0.000 1.132 35 T CB -0.397 68.571 68.868 0.167 0.000 0.878 35 T HN 0.657 nan 8.240 nan 0.000 0.479 36 H N 1.038 120.116 119.070 0.013 0.000 2.387 36 H HA -0.159 4.393 4.556 -0.007 0.000 0.299 36 H C 2.160 177.588 175.328 0.167 0.000 1.099 36 H CA 1.700 57.797 56.048 0.081 0.000 1.315 36 H CB -0.240 29.577 29.762 0.092 0.000 1.380 36 H HN 0.440 nan 8.280 nan 0.000 0.513 37 D N -0.178 120.211 120.400 -0.018 0.000 2.117 37 D HA -0.159 4.477 4.640 -0.007 0.000 0.197 37 D C 2.022 178.472 176.300 0.251 0.000 0.987 37 D CA 1.013 55.060 54.000 0.078 0.000 0.829 37 D CB -0.298 40.449 40.800 -0.088 0.000 0.961 37 D HN 0.240 nan 8.370 nan 0.000 0.460 38 F N 0.833 120.849 119.950 0.109 0.000 2.126 38 F HA -0.015 4.508 4.527 -0.007 0.000 0.299 38 F C 2.638 178.462 175.800 0.038 0.000 1.096 38 F CA 0.837 58.874 58.000 0.061 0.000 1.255 38 F CB -0.937 38.081 39.000 0.030 0.000 0.997 38 F HN -0.008 nan 8.300 nan 0.000 0.479 39 R N -0.829 119.828 120.500 0.262 0.000 2.075 39 R HA -0.180 4.156 4.340 -0.007 0.000 0.232 39 R C 2.333 178.668 176.300 0.057 0.000 1.126 39 R CA 1.347 57.534 56.100 0.145 0.000 0.963 39 R CB -0.688 29.719 30.300 0.179 0.000 0.858 39 R HN 0.239 nan 8.270 nan 0.000 0.435 40 F N 1.065 120.955 119.950 -0.100 0.000 2.069 40 F HA -0.270 4.253 4.527 -0.007 0.000 0.298 40 F C 1.954 177.638 175.800 -0.193 0.000 1.113 40 F CA 1.592 59.429 58.000 -0.271 0.000 1.214 40 F CB -0.462 38.141 39.000 -0.662 0.000 0.978 40 F HN 0.043 nan 8.300 nan 0.000 0.474 41 L N 1.019 122.250 121.223 0.013 0.000 2.012 41 L HA -0.211 4.125 4.340 -0.007 0.000 0.210 41 L C 2.659 179.233 176.870 -0.493 0.000 1.073 41 L CA 2.154 56.842 54.840 -0.254 0.000 0.748 41 L CB -0.951 41.121 42.059 0.022 0.000 0.891 41 L HN 0.223 nan 8.230 nan 0.000 0.431 42 R N -0.697 119.653 120.500 -0.249 0.000 2.073 42 R HA -0.188 4.149 4.340 -0.007 0.000 0.234 42 R C 2.062 178.180 176.300 -0.304 0.000 1.134 42 R CA 1.856 57.814 56.100 -0.237 0.000 0.952 42 R CB -0.321 29.915 30.300 -0.106 0.000 0.850 42 R HN 0.476 nan 8.270 nan 0.000 0.433 43 N N -0.140 118.382 118.700 -0.297 0.000 2.142 43 N HA -0.098 4.638 4.740 -0.007 0.000 0.186 43 N C 1.687 176.954 175.510 -0.405 0.000 1.023 43 N CA 1.481 54.361 53.050 -0.282 0.000 0.852 43 N CB -0.677 37.664 38.487 -0.243 0.000 0.998 43 N HN 0.415 nan 8.380 nan 0.000 0.424 44 G N 0.085 108.476 108.800 -0.683 0.000 2.418 44 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.217 44 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.217 44 G C 1.543 175.866 174.900 -0.962 0.000 1.158 44 G CA 1.735 46.352 45.100 -0.806 0.000 0.771 44 G HN 0.509 nan 8.290 nan 0.000 0.545 45 T N -1.661 112.204 114.554 -1.150 0.000 3.067 45 T HA 0.003 4.349 4.350 -0.007 0.000 0.257 45 T C 2.265 176.717 174.700 -0.414 0.000 1.105 45 T CA 1.664 63.024 62.100 -1.233 0.000 1.104 45 T CB -0.148 68.070 68.868 -1.085 0.000 0.925 45 T HN 0.337 nan 8.240 nan 0.000 0.498 46 T N -1.735 112.661 114.554 -0.263 0.000 3.051 46 T HA 0.145 4.491 4.350 -0.007 0.000 0.255 46 T C 0.618 175.328 174.700 0.016 0.000 1.085 46 T CA -0.471 61.581 62.100 -0.080 0.000 1.109 46 T CB -0.863 67.958 68.868 -0.079 0.000 0.921 46 T HN 0.425 nan 8.240 nan 0.000 0.488 47 Y N 3.164 123.411 120.300 -0.087 0.000 2.721 47 Y HA 0.356 4.902 4.550 -0.007 0.000 0.329 47 Y C -0.325 175.603 175.900 0.047 0.000 1.211 47 Y CA -1.348 56.739 58.100 -0.022 0.000 1.512 47 Y CB 0.017 38.456 38.460 -0.035 0.000 1.249 47 Y HN 0.131 nan 8.280 nan 0.000 0.549 48 I N 8.965 129.082 120.570 -0.755 0.000 2.436 48 I HA 0.297 4.463 4.170 -0.007 0.000 0.289 48 I C -2.388 173.125 176.117 -1.006 0.000 1.010 48 I CA -2.522 58.363 61.300 -0.691 0.000 1.098 48 I CB 1.382 39.210 38.000 -0.287 0.000 1.266 48 I HN 0.524 nan 8.210 nan 0.000 0.434 49 P HA 0.087 nan 4.420 nan 0.000 0.265 49 P C -1.765 175.437 177.300 -0.163 0.000 1.187 49 P CA -0.664 62.236 63.100 -0.333 0.000 0.766 49 P CB 0.054 31.707 31.700 -0.079 0.000 0.820 50 P HA -0.278 nan 4.420 nan 0.000 0.215 50 P C 1.436 178.724 177.300 -0.020 0.000 1.163 50 P CA 2.283 65.377 63.100 -0.010 0.000 0.894 50 P CB -0.452 31.270 31.700 0.037 0.000 0.791 51 E N 0.095 120.291 120.200 -0.007 0.000 2.058 51 E HA -0.174 4.173 4.350 -0.007 0.000 0.194 51 E C 2.271 178.856 176.600 -0.025 0.000 0.997 51 E CA 2.119 58.514 56.400 -0.008 0.000 0.801 51 E CB -1.738 27.963 29.700 0.003 0.000 0.746 51 E HN 0.110 nan 8.360 nan 0.000 0.450 52 V N 0.080 119.969 119.914 -0.042 0.000 2.407 52 V HA -0.173 3.943 4.120 -0.007 0.000 0.248 52 V C 2.627 178.687 176.094 -0.056 0.000 1.055 52 V CA 1.713 63.981 62.300 -0.054 0.000 1.049 52 V CB -0.289 31.492 31.823 -0.071 0.000 0.662 52 V HN 0.534 nan 8.190 nan 0.000 0.455 53 L N 0.826 122.009 121.223 -0.066 0.000 2.156 53 L HA -0.079 4.257 4.340 -0.007 0.000 0.208 53 L C 2.666 179.515 176.870 -0.035 0.000 1.095 53 L CA 2.234 57.039 54.840 -0.058 0.000 0.770 53 L CB -0.560 41.456 42.059 -0.073 0.000 0.914 53 L HN 0.482 nan 8.230 nan 0.000 0.439 54 S N -0.711 114.973 115.700 -0.026 0.000 2.387 54 S HA -0.131 4.335 4.470 -0.007 0.000 0.226 54 S C 2.234 176.825 174.600 -0.016 0.000 1.026 54 S CA 1.193 59.383 58.200 -0.016 0.000 0.972 54 S CB -0.677 62.518 63.200 -0.009 0.000 0.814 54 S HN 0.460 nan 8.310 nan 0.000 0.477 55 K N 1.824 122.213 120.400 -0.019 0.000 2.001 55 K HA 0.127 4.444 4.320 -0.007 0.000 0.208 55 K C 1.030 177.618 176.600 -0.020 0.000 1.048 55 K CA 1.375 57.651 56.287 -0.018 0.000 0.932 55 K CB -0.864 31.624 32.500 -0.020 0.000 0.715 55 K HN 0.557 nan 8.250 nan 0.000 0.437 56 N N 0.358 119.042 118.700 -0.025 0.000 2.696 56 N HA 0.228 4.964 4.740 -0.007 0.000 0.246 56 N C -2.516 172.980 175.510 -0.024 0.000 1.057 56 N CA -1.663 51.373 53.050 -0.024 0.000 0.867 56 N CB 1.959 40.429 38.487 -0.028 0.000 1.141 56 N HN 0.061 nan 8.380 nan 0.000 0.517 57 P HA 0.054 nan 4.420 nan 0.000 0.233 57 P C 0.268 177.559 177.300 -0.015 0.000 1.167 57 P CA 0.810 63.899 63.100 -0.018 0.000 0.770 57 P CB 0.596 32.288 31.700 -0.012 0.000 0.837 58 D N -0.776 119.618 120.400 -0.011 0.000 2.339 58 D HA 0.095 4.731 4.640 -0.007 0.000 0.217 58 D C 0.803 177.102 176.300 -0.003 0.000 1.050 58 D CA -0.176 53.821 54.000 -0.005 0.000 0.856 58 D CB 0.069 40.868 40.800 -0.001 0.000 0.922 58 D HN 0.240 nan 8.370 nan 0.000 0.518 59 I N 1.344 121.908 120.570 -0.011 0.000 2.692 59 I HA -0.057 4.109 4.170 -0.007 0.000 0.284 59 I C -0.123 175.995 176.117 0.001 0.000 1.159 59 I CA 0.307 61.603 61.300 -0.007 0.000 1.423 59 I CB 0.333 38.318 38.000 -0.026 0.000 1.380 59 I HN -0.165 nan 8.210 nan 0.000 0.580 60 Q N 5.493 125.310 119.800 0.028 0.000 2.484 60 Q HA 0.436 4.772 4.340 -0.007 0.000 0.285 60 Q C -1.106 174.942 176.000 0.080 0.000 1.097 60 Q CA -1.102 54.725 55.803 0.040 0.000 0.802 60 Q CB 1.536 30.297 28.738 0.039 0.000 1.444 60 Q HN 0.578 nan 8.270 nan 0.000 0.429 61 N N -0.035 118.723 118.700 0.096 0.000 2.408 61 N HA 0.312 5.048 4.740 -0.007 0.000 0.260 61 N C -0.834 174.734 175.510 0.096 0.000 1.242 61 N CA -0.132 53.004 53.050 0.144 0.000 0.959 61 N CB 0.925 39.594 38.487 0.304 0.000 1.201 61 N HN 0.197 nan 8.380 nan 0.000 0.511 62 V N 0.945 120.880 119.914 0.035 0.000 2.483 62 V HA 0.380 4.496 4.120 -0.007 0.000 0.295 62 V C 0.058 176.159 176.094 0.011 0.000 1.035 62 V CA -0.786 61.485 62.300 -0.048 0.000 0.896 62 V CB 1.634 33.318 31.823 -0.232 0.000 0.986 62 V HN 0.457 nan 8.190 nan 0.000 0.447 63 V N 3.580 123.454 119.914 -0.068 0.000 2.495 63 V HA 0.699 4.815 4.120 -0.007 0.000 0.298 63 V C -0.595 175.247 176.094 -0.419 0.000 1.031 63 V CA -0.613 61.557 62.300 -0.217 0.000 0.871 63 V CB 1.646 33.287 31.823 -0.303 0.000 0.988 63 V HN 0.657 nan 8.190 nan 0.000 0.432 64 I N 4.648 124.952 120.570 -0.442 0.000 2.433 64 I HA 0.661 4.827 4.170 -0.007 0.000 0.292 64 I C -1.034 174.808 176.117 -0.458 0.000 1.001 64 I CA -0.208 60.875 61.300 -0.361 0.000 1.119 64 I CB 1.825 39.740 38.000 -0.141 0.000 1.289 64 I HN 0.546 nan 8.210 nan 0.000 0.438 65 F N 2.162 122.112 119.950 -0.000 0.000 2.603 65 F HA 0.676 5.199 4.527 -0.006 0.000 0.317 65 F C 0.864 176.643 175.800 -0.034 0.000 1.066 65 F CA -0.819 57.177 58.000 -0.007 0.000 0.941 65 F CB 1.471 40.493 39.000 0.037 0.000 1.291 65 F HN 0.421 nan 8.300 nan 0.000 0.472 66 G N 0.311 109.215 108.800 0.172 0.000 2.606 66 G HA2 0.332 4.288 3.960 -0.007 0.000 0.252 66 G HA3 0.332 4.288 3.960 -0.007 0.000 0.252 66 G C 0.712 175.649 174.900 0.062 0.000 1.206 66 G CA -0.709 44.425 45.100 0.057 0.000 0.861 66 G HN 0.843 nan 8.290 nan 0.000 0.561 67 R N 0.157 120.650 120.500 -0.011 0.000 2.096 67 R HA -0.038 4.298 4.340 -0.007 0.000 0.235 67 R C 1.997 178.302 176.300 0.009 0.000 1.127 67 R CA 1.311 57.412 56.100 0.002 0.000 0.968 67 R CB -0.224 30.060 30.300 -0.027 0.000 0.861 67 R HN 0.484 nan 8.270 nan 0.000 0.440 68 K N 0.578 120.960 120.400 -0.030 0.000 2.057 68 K HA -0.056 4.260 4.320 -0.007 0.000 0.207 68 K C 2.109 178.699 176.600 -0.017 0.000 1.049 68 K CA 1.944 58.214 56.287 -0.029 0.000 0.931 68 K CB -0.213 32.265 32.500 -0.038 0.000 0.714 68 K HN 0.190 nan 8.250 nan 0.000 0.440 69 T N 0.532 115.094 114.554 0.014 0.000 2.788 69 T HA -0.180 4.166 4.350 -0.007 0.000 0.268 69 T C 1.510 176.133 174.700 -0.127 0.000 1.044 69 T CA 1.096 63.201 62.100 0.008 0.000 1.139 69 T CB -0.367 68.577 68.868 0.128 0.000 0.867 69 T HN 0.227 nan 8.240 nan 0.000 0.454 70 Y N 2.471 122.565 120.300 -0.343 0.000 2.207 70 Y HA -0.168 4.378 4.550 -0.007 0.000 0.287 70 Y C 2.235 177.927 175.900 -0.346 0.000 1.156 70 Y CA 1.303 59.069 58.100 -0.556 0.000 1.182 70 Y CB -0.244 37.951 38.460 -0.443 0.000 0.979 70 Y HN 0.388 nan 8.280 nan 0.000 0.521 71 E N -1.493 118.576 120.200 -0.218 0.000 2.216 71 E HA -0.145 4.202 4.350 -0.007 0.000 0.192 71 E C 2.200 178.670 176.600 -0.216 0.000 0.988 71 E CA 0.943 57.203 56.400 -0.233 0.000 0.834 71 E CB -0.414 29.215 29.700 -0.119 0.000 0.772 71 E HN 0.365 nan 8.360 nan 0.000 0.479 72 S N 0.771 116.364 115.700 -0.179 0.000 2.512 72 S HA -0.125 4.341 4.470 -0.007 0.000 0.253 72 S C 0.830 175.318 174.600 -0.187 0.000 0.984 72 S CA 0.474 58.587 58.200 -0.144 0.000 0.962 72 S CB -0.510 62.630 63.200 -0.100 0.000 0.747 72 S HN 0.145 nan 8.310 nan 0.000 0.525 73 I N 2.025 122.421 120.570 -0.290 0.000 2.493 73 I HA 0.422 4.588 4.170 -0.007 0.000 0.298 73 I C -2.013 173.926 176.117 -0.296 0.000 0.998 73 I CA -3.041 58.059 61.300 -0.333 0.000 1.137 73 I CB 1.637 39.364 38.000 -0.454 0.000 1.310 73 I HN 0.003 nan 8.210 nan 0.000 0.445 74 P HA 0.039 nan 4.420 nan 0.000 0.276 74 P C 0.438 177.619 177.300 -0.199 0.000 1.264 74 P CA -0.046 62.955 63.100 -0.164 0.000 0.815 74 P CB 0.470 32.104 31.700 -0.110 0.000 1.121 75 K N -0.578 119.736 120.400 -0.142 0.000 2.262 75 K HA 0.186 4.502 4.320 -0.007 0.000 0.200 75 K C 2.152 178.692 176.600 -0.100 0.000 1.049 75 K CA 1.331 57.542 56.287 -0.128 0.000 0.979 75 K CB -1.354 31.092 32.500 -0.091 0.000 0.773 75 K HN 0.511 nan 8.250 nan 0.000 0.474 76 A N 0.744 123.515 122.820 -0.082 0.000 2.093 76 A HA -0.095 4.221 4.320 -0.007 0.000 0.222 76 A C 2.096 179.637 177.584 -0.071 0.000 1.162 76 A CA 2.249 54.250 52.037 -0.059 0.000 0.655 76 A CB -0.253 18.724 19.000 -0.039 0.000 0.805 76 A HN 0.437 nan 8.150 nan 0.000 0.461 77 S N -2.292 113.341 115.700 -0.111 0.000 2.780 77 S HA 0.403 4.869 4.470 -0.007 0.000 0.248 77 S C -0.415 174.106 174.600 -0.131 0.000 1.036 77 S CA -0.417 57.708 58.200 -0.125 0.000 1.061 77 S CB 0.231 63.321 63.200 -0.183 0.000 1.037 77 S HN 0.273 nan 8.310 nan 0.000 0.584 78 L N 3.593 124.730 121.223 -0.142 0.000 2.346 78 L HA 0.622 4.958 4.340 -0.007 0.000 0.274 78 L C -2.390 174.446 176.870 -0.057 0.000 1.007 78 L CA -1.918 52.830 54.840 -0.154 0.000 0.818 78 L CB 0.886 42.736 42.059 -0.347 0.000 1.284 78 L HN -0.076 nan 8.230 nan 0.000 0.424 79 P HA 0.104 nan 4.420 nan 0.000 0.269 79 P C -0.631 176.722 177.300 0.088 0.000 1.215 79 P CA -0.365 62.821 63.100 0.142 0.000 0.780 79 P CB 0.511 32.319 31.700 0.179 0.000 0.898 80 L N 1.684 122.993 121.223 0.144 0.000 2.654 80 L HA 0.000 4.336 4.340 -0.007 0.000 0.271 80 L C 1.376 178.278 176.870 0.054 0.000 1.169 80 L CA 0.228 55.120 54.840 0.088 0.000 0.947 80 L CB -0.501 41.651 42.059 0.155 0.000 1.232 80 L HN 0.472 nan 8.230 nan 0.000 0.486 81 K N 4.986 125.395 120.400 0.014 0.000 2.489 81 K HA -0.077 4.239 4.320 -0.007 0.000 0.278 81 K C 0.700 177.302 176.600 0.004 0.000 1.000 81 K CA 0.031 56.322 56.287 0.007 0.000 1.012 81 K CB 0.282 32.777 32.500 -0.008 0.000 0.903 81 K HN 0.655 nan 8.250 nan 0.000 0.485 82 N N 1.460 120.165 118.700 0.009 0.000 2.828 82 N HA -0.192 4.544 4.740 -0.007 0.000 0.248 82 N C -1.069 174.449 175.510 0.013 0.000 1.044 82 N CA 1.181 54.234 53.050 0.006 0.000 0.851 82 N CB -0.668 37.817 38.487 -0.005 0.000 1.136 82 N HN 0.614 nan 8.380 nan 0.000 0.572 83 R N -0.260 120.254 120.500 0.024 0.000 2.795 83 R HA 0.579 4.915 4.340 -0.007 0.000 0.275 83 R C 0.001 176.326 176.300 0.040 0.000 0.981 83 R CA -0.729 55.391 56.100 0.033 0.000 0.917 83 R CB 1.510 31.826 30.300 0.028 0.000 1.202 83 R HN 0.000 nan 8.270 nan 0.000 0.469 84 I N 2.149 122.740 120.570 0.034 0.000 2.452 84 I HA 0.051 4.217 4.170 -0.007 0.000 0.287 84 I C 0.014 176.146 176.117 0.024 0.000 1.079 84 I CA 0.286 61.602 61.300 0.027 0.000 1.387 84 I CB 0.338 38.346 38.000 0.013 0.000 1.404 84 I HN 0.335 nan 8.210 nan 0.000 0.522 85 N N 6.090 124.822 118.700 0.054 0.000 2.438 85 N HA 0.452 5.188 4.740 -0.007 0.000 0.282 85 N C -1.062 174.466 175.510 0.031 0.000 1.037 85 N CA -0.457 52.649 53.050 0.094 0.000 0.942 85 N CB 2.429 41.038 38.487 0.203 0.000 1.136 85 N HN 0.213 nan 8.380 nan 0.000 0.481 86 V N 3.560 123.483 119.914 0.015 0.000 2.709 86 V HA 0.517 4.633 4.120 -0.007 0.000 0.308 86 V C -0.232 175.891 176.094 0.050 0.000 1.062 86 V CA -0.649 61.668 62.300 0.028 0.000 0.901 86 V CB 2.068 33.927 31.823 0.060 0.000 1.003 86 V HN 0.533 nan 8.190 nan 0.000 0.425 87 I N 4.722 125.301 120.570 0.016 0.000 2.509 87 I HA 0.498 4.664 4.170 -0.007 0.000 0.293 87 I C -0.800 175.344 176.117 0.046 0.000 1.020 87 I CA -0.524 60.785 61.300 0.014 0.000 1.088 87 I CB 2.059 39.972 38.000 -0.146 0.000 1.267 87 I HN 0.329 nan 8.210 nan 0.000 0.430 88 L N 4.900 126.157 121.223 0.055 0.000 2.295 88 L HA 0.689 5.025 4.340 -0.007 0.000 0.285 88 L C -0.121 176.754 176.870 0.008 0.000 1.035 88 L CA -0.221 54.653 54.840 0.056 0.000 0.806 88 L CB 1.647 43.739 42.059 0.054 0.000 1.214 88 L HN 0.629 nan 8.230 nan 0.000 0.426 89 S N 2.225 117.928 115.700 0.004 0.000 2.578 89 S HA 0.380 4.846 4.470 -0.007 0.000 0.285 89 S C -0.325 174.265 174.600 -0.016 0.000 1.126 89 S CA -0.742 57.441 58.200 -0.028 0.000 0.878 89 S CB 1.443 64.618 63.200 -0.041 0.000 1.091 89 S HN 0.723 nan 8.310 nan 0.000 0.450 90 R N 1.363 121.848 120.500 -0.025 0.000 2.397 90 R HA 0.175 4.511 4.340 -0.007 0.000 0.241 90 R C 1.147 177.435 176.300 -0.020 0.000 0.914 90 R CA 0.814 56.906 56.100 -0.013 0.000 1.071 90 R CB 0.448 30.745 30.300 -0.005 0.000 1.116 90 R HN 0.794 nan 8.270 nan 0.000 0.524 91 T N -3.904 110.632 114.554 -0.030 0.000 2.955 91 T HA 0.217 4.563 4.350 -0.007 0.000 0.251 91 T C 0.594 175.277 174.700 -0.029 0.000 1.002 91 T CA -0.094 61.989 62.100 -0.028 0.000 0.970 91 T CB 0.463 69.312 68.868 -0.032 0.000 1.091 91 T HN -0.198 nan 8.240 nan 0.000 0.495 92 V N 1.620 121.513 119.914 -0.034 0.000 2.483 92 V HA 0.761 4.878 4.120 -0.007 0.000 0.295 92 V C 1.275 177.343 176.094 -0.043 0.000 1.035 92 V CA -0.232 62.046 62.300 -0.036 0.000 0.896 92 V CB 1.350 33.151 31.823 -0.036 0.000 0.986 92 V HN 0.481 nan 8.190 nan 0.000 0.447 93 K N 2.397 122.771 120.400 -0.043 0.000 2.168 93 K HA 0.550 4.866 4.320 -0.007 0.000 0.201 93 K C 0.791 177.350 176.600 -0.068 0.000 1.049 93 K CA 1.246 57.502 56.287 -0.053 0.000 0.974 93 K CB -0.148 32.326 32.500 -0.043 0.000 0.792 93 K HN 0.990 nan 8.250 nan 0.000 0.463 94 E N -0.381 119.784 120.200 -0.058 0.000 2.266 94 E HA 0.653 4.999 4.350 -0.007 0.000 0.268 94 E C -1.230 175.338 176.600 -0.053 0.000 0.879 94 E CA -0.576 55.787 56.400 -0.062 0.000 0.762 94 E CB 2.108 31.778 29.700 -0.049 0.000 1.199 94 E HN 0.406 nan 8.360 nan 0.000 0.422 95 V N 2.999 122.876 119.914 -0.062 0.000 2.733 95 V HA 0.567 4.683 4.120 -0.007 0.000 0.306 95 V C -2.452 173.626 176.094 -0.026 0.000 1.084 95 V CA -1.757 60.518 62.300 -0.041 0.000 0.905 95 V CB 1.976 33.745 31.823 -0.089 0.000 1.010 95 V HN 0.811 nan 8.190 nan 0.000 0.424 96 P HA 0.162 nan 4.420 nan 0.000 0.261 96 P C 1.006 178.328 177.300 0.036 0.000 1.183 96 P CA 1.478 64.589 63.100 0.018 0.000 0.761 96 P CB 0.467 32.185 31.700 0.029 0.000 0.785 97 G N 1.501 110.312 108.800 0.018 0.000 2.179 97 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.260 97 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.260 97 G C 0.106 175.014 174.900 0.013 0.000 0.977 97 G CA 0.089 45.207 45.100 0.030 0.000 0.641 97 G HN 0.701 nan 8.290 nan 0.000 0.533 98 C N 0.357 119.637 119.300 -0.032 0.000 2.779 98 C HA 0.814 5.270 4.460 -0.007 0.000 0.314 98 C C 0.634 175.569 174.990 -0.092 0.000 1.231 98 C CA -1.119 57.854 59.018 -0.075 0.000 1.652 98 C CB 1.443 29.071 27.740 -0.187 0.000 2.198 98 C HN 0.429 nan 8.230 nan 0.000 0.483 99 L N 1.574 122.742 121.223 -0.092 0.000 2.357 99 L HA 0.748 5.084 4.340 -0.007 0.000 0.273 99 L C -0.614 176.135 176.870 -0.202 0.000 1.080 99 L CA -0.396 54.346 54.840 -0.164 0.000 0.803 99 L CB 0.959 42.952 42.059 -0.111 0.000 1.174 99 L HN 0.366 nan 8.230 nan 0.000 0.443 100 V N 2.228 121.936 119.914 -0.343 0.000 2.531 100 V HA 0.460 4.576 4.120 -0.007 0.000 0.301 100 V C -1.059 174.806 176.094 -0.383 0.000 1.034 100 V CA -0.645 61.509 62.300 -0.245 0.000 0.865 100 V CB 1.630 33.351 31.823 -0.171 0.000 0.995 100 V HN 0.451 nan 8.190 nan 0.000 0.424 101 Y N 1.170 121.447 120.300 -0.038 0.000 2.536 101 Y HA 0.420 4.966 4.550 -0.006 0.000 0.347 101 Y C 1.244 177.132 175.900 -0.021 0.000 1.000 101 Y CA -0.833 57.252 58.100 -0.026 0.000 1.051 101 Y CB 2.133 40.581 38.460 -0.020 0.000 1.259 101 Y HN 0.586 nan 8.280 nan 0.000 0.468 102 E N 0.659 120.952 120.200 0.156 0.000 2.158 102 E HA -0.074 4.272 4.350 -0.007 0.000 0.191 102 E C -0.706 175.940 176.600 0.077 0.000 0.982 102 E CA 1.255 57.703 56.400 0.080 0.000 0.823 102 E CB 0.236 29.970 29.700 0.056 0.000 0.766 102 E HN 0.761 nan 8.360 nan 0.000 0.468 103 D N -2.004 118.452 120.400 0.093 0.000 2.599 103 D HA 0.042 4.678 4.640 -0.007 0.000 0.252 103 D C 0.312 176.638 176.300 0.044 0.000 1.232 103 D CA -0.688 53.352 54.000 0.067 0.000 0.819 103 D CB 0.646 41.477 40.800 0.052 0.000 1.401 103 D HN -0.160 nan 8.370 nan 0.000 0.429 104 L N 1.207 122.470 121.223 0.067 0.000 2.017 104 L HA -0.066 4.270 4.340 -0.007 0.000 0.208 104 L C 2.031 178.918 176.870 0.027 0.000 1.073 104 L CA 2.758 57.630 54.840 0.052 0.000 0.745 104 L CB -1.009 41.123 42.059 0.121 0.000 0.894 104 L HN 0.678 nan 8.230 nan 0.000 0.432 105 S N -2.138 113.609 115.700 0.079 0.000 2.356 105 S HA -0.209 4.257 4.470 -0.007 0.000 0.223 105 S C 1.891 176.453 174.600 -0.064 0.000 1.032 105 S CA 1.629 59.845 58.200 0.026 0.000 1.005 105 S CB -1.360 61.759 63.200 -0.134 0.000 0.867 105 S HN 0.551 nan 8.310 nan 0.000 0.449 106 T N 3.074 117.581 114.554 -0.078 0.000 2.635 106 T HA -0.049 4.297 4.350 -0.007 0.000 0.267 106 T C 2.252 176.761 174.700 -0.318 0.000 1.040 106 T CA 1.703 63.741 62.100 -0.103 0.000 1.156 106 T CB -1.119 67.749 68.868 0.001 0.000 0.863 106 T HN 0.668 nan 8.240 nan 0.000 0.430 107 A N 1.803 124.312 122.820 -0.518 0.000 1.873 107 A HA -0.123 4.193 4.320 -0.007 0.000 0.218 107 A C 2.283 179.477 177.584 -0.650 0.000 1.193 107 A CA 1.560 52.915 52.037 -1.137 0.000 0.629 107 A CB -0.807 17.763 19.000 -0.716 0.000 0.826 107 A HN 0.408 nan 8.150 nan 0.000 0.447 108 I N -0.587 119.797 120.570 -0.309 0.000 2.179 108 I HA -0.205 3.961 4.170 -0.007 0.000 0.242 108 I C 2.589 178.634 176.117 -0.121 0.000 1.088 108 I CA 1.588 62.786 61.300 -0.170 0.000 1.357 108 I CB -1.511 36.452 38.000 -0.062 0.000 1.051 108 I HN 0.354 nan 8.210 nan 0.000 0.409 109 R N 0.573 121.012 120.500 -0.102 0.000 2.094 109 R HA -0.256 4.080 4.340 -0.007 0.000 0.239 109 R C 2.098 178.367 176.300 -0.052 0.000 1.137 109 R CA 2.327 58.393 56.100 -0.057 0.000 0.943 109 R CB -0.464 29.809 30.300 -0.046 0.000 0.850 109 R HN 0.364 nan 8.270 nan 0.000 0.433 110 D N 0.219 120.558 120.400 -0.101 0.000 2.092 110 D HA -0.151 4.485 4.640 -0.007 0.000 0.193 110 D C 1.919 178.227 176.300 0.014 0.000 0.994 110 D CA 1.173 55.165 54.000 -0.014 0.000 0.828 110 D CB -0.052 40.791 40.800 0.072 0.000 0.963 110 D HN 0.091 nan 8.370 nan 0.000 0.450 111 L N -0.125 121.061 121.223 -0.061 0.000 1.990 111 L HA -0.205 4.131 4.340 -0.007 0.000 0.213 111 L C 2.721 179.672 176.870 0.135 0.000 1.072 111 L CA 1.620 56.452 54.840 -0.014 0.000 0.755 111 L CB -0.379 41.566 42.059 -0.189 0.000 0.889 111 L HN 0.080 nan 8.230 nan 0.000 0.432 112 R N -0.770 119.807 120.500 0.128 0.000 2.189 112 R HA -0.015 4.321 4.340 -0.007 0.000 0.218 112 R C 2.193 178.538 176.300 0.076 0.000 1.074 112 R CA 0.887 57.091 56.100 0.174 0.000 0.991 112 R CB -0.227 30.140 30.300 0.112 0.000 0.883 112 R HN 0.365 nan 8.270 nan 0.000 0.457 113 A N 0.991 123.843 122.820 0.054 0.000 1.943 113 A HA 0.006 4.322 4.320 -0.007 0.000 0.213 113 A C 1.462 179.072 177.584 0.043 0.000 1.181 113 A CA 0.808 52.866 52.037 0.036 0.000 0.653 113 A CB 0.176 19.191 19.000 0.026 0.000 0.833 113 A HN 0.182 nan 8.150 nan 0.000 0.451 114 N N -1.257 117.481 118.700 0.063 0.000 2.168 114 N HA 0.152 4.888 4.740 -0.007 0.000 0.216 114 N C -0.697 174.859 175.510 0.076 0.000 1.259 114 N CA 0.362 53.449 53.050 0.061 0.000 0.902 114 N CB 1.549 40.074 38.487 0.063 0.000 1.079 114 N HN 0.128 nan 8.380 nan 0.000 0.507 115 V N 3.524 123.506 119.914 0.113 0.000 2.284 115 V HA 0.341 4.457 4.120 -0.007 0.000 0.274 115 V C -2.398 173.814 176.094 0.197 0.000 1.023 115 V CA -1.719 60.661 62.300 0.133 0.000 0.808 115 V CB 1.379 33.276 31.823 0.124 0.000 1.035 115 V HN -0.139 nan 8.190 nan 0.000 0.445 116 P HA 0.053 nan 4.420 nan 0.000 0.258 116 P C -0.331 177.029 177.300 0.100 0.000 1.172 116 P CA 0.907 64.031 63.100 0.041 0.000 0.762 116 P CB -0.001 31.707 31.700 0.014 0.000 0.764 117 H N 1.046 120.107 119.070 -0.014 0.000 2.948 117 H HA 0.305 4.857 4.556 -0.006 0.000 0.315 117 H C -0.341 174.967 175.328 -0.032 0.000 1.360 117 H CA -0.719 55.317 56.048 -0.020 0.000 1.125 117 H CB 0.860 30.610 29.762 -0.020 0.000 1.844 117 H HN 0.175 nan 8.280 nan 0.000 0.529 118 N N 0.199 118.927 118.700 0.048 0.000 2.426 118 N HA 0.097 4.833 4.740 -0.007 0.000 0.205 118 N C -0.425 175.099 175.510 0.023 0.000 1.040 118 N CA 0.604 53.632 53.050 -0.036 0.000 0.990 118 N CB 0.775 39.252 38.487 -0.017 0.000 1.215 118 N HN 0.543 nan 8.380 nan 0.000 0.491 119 K N -0.112 120.332 120.400 0.074 0.000 2.426 119 K HA 0.462 4.778 4.320 -0.007 0.000 0.251 119 K C -1.373 175.073 176.600 -0.257 0.000 0.941 119 K CA -0.595 55.622 56.287 -0.118 0.000 0.808 119 K CB 1.584 33.901 32.500 -0.305 0.000 1.265 119 K HN 0.112 nan 8.250 nan 0.000 0.432 120 I N 4.102 124.475 120.570 -0.328 0.000 2.331 120 I HA 0.311 4.477 4.170 -0.007 0.000 0.292 120 I C -0.774 175.066 176.117 -0.461 0.000 0.998 120 I CA -0.614 60.494 61.300 -0.319 0.000 1.267 120 I CB 0.593 38.475 38.000 -0.197 0.000 1.386 120 I HN 0.391 nan 8.210 nan 0.000 0.476 121 F N 5.861 125.815 119.950 0.007 0.000 2.522 121 F HA 0.517 5.040 4.527 -0.007 0.000 0.324 121 F C 0.044 175.858 175.800 0.023 0.000 1.077 121 F CA -0.860 57.182 58.000 0.070 0.000 0.944 121 F CB 1.532 40.563 39.000 0.052 0.000 1.175 121 F HN 0.118 nan 8.300 nan 0.000 0.468 122 I N 4.474 125.242 120.570 0.331 0.000 2.330 122 I HA 0.243 4.409 4.170 -0.007 0.000 0.289 122 I C 0.086 176.388 176.117 0.310 0.000 1.001 122 I CA -0.149 61.285 61.300 0.224 0.000 1.193 122 I CB 1.292 39.452 38.000 0.267 0.000 1.345 122 I HN 0.656 nan 8.210 nan 0.000 0.461 123 L N 5.454 126.733 121.223 0.093 0.000 3.014 123 L HA 0.422 4.758 4.340 -0.007 0.000 0.263 123 L C 0.882 177.840 176.870 0.147 0.000 1.207 123 L CA -0.222 54.738 54.840 0.200 0.000 1.017 123 L CB 0.068 42.173 42.059 0.077 0.000 1.360 123 L HN 0.894 nan 8.230 nan 0.000 0.560 124 G N 0.033 108.644 108.800 -0.314 0.000 2.685 124 G HA2 -0.074 3.882 3.960 -0.007 0.000 0.387 124 G HA3 -0.074 3.882 3.960 -0.007 0.000 0.387 124 G C 0.021 174.809 174.900 -0.187 0.000 1.324 124 G CA -0.550 44.080 45.100 -0.784 0.000 0.878 124 G HN 0.332 nan 8.290 nan 0.000 0.527 125 G N -1.522 107.227 108.800 -0.085 0.000 2.829 125 G HA2 0.555 4.511 3.960 -0.007 0.000 0.173 125 G HA3 0.555 4.511 3.960 -0.007 0.000 0.173 125 G C 1.606 176.498 174.900 -0.013 0.000 1.476 125 G CA 1.239 46.314 45.100 -0.041 0.000 1.072 125 G HN 1.487 nan 8.290 nan 0.000 0.577 126 S N -0.360 115.517 115.700 0.295 0.000 2.359 126 S HA -0.125 4.341 4.470 -0.007 0.000 0.224 126 S C 2.054 176.777 174.600 0.205 0.000 1.035 126 S CA 1.617 60.005 58.200 0.315 0.000 1.018 126 S CB -0.517 62.829 63.200 0.244 0.000 0.876 126 S HN 0.402 nan 8.310 nan 0.000 0.448 127 F N 1.049 121.036 119.950 0.061 0.000 2.043 127 F HA -0.212 4.311 4.527 -0.007 0.000 0.297 127 F C 2.272 178.086 175.800 0.023 0.000 1.118 127 F CA 1.181 59.205 58.000 0.041 0.000 1.202 127 F CB -0.643 38.377 39.000 0.034 0.000 0.965 127 F HN 0.187 nan 8.300 nan 0.000 0.482 128 L N -0.769 120.569 121.223 0.191 0.000 2.027 128 L HA -0.220 4.116 4.340 -0.007 0.000 0.206 128 L C 2.161 179.078 176.870 0.078 0.000 1.074 128 L CA 1.772 56.652 54.840 0.066 0.000 0.745 128 L CB -1.229 40.806 42.059 -0.040 0.000 0.898 128 L HN 0.084 nan 8.230 nan 0.000 0.433 129 Y N 0.130 120.501 120.300 0.119 0.000 2.165 129 Y HA -0.279 4.267 4.550 -0.007 0.000 0.286 129 Y C 2.691 178.542 175.900 -0.082 0.000 1.155 129 Y CA 1.753 59.876 58.100 0.038 0.000 1.164 129 Y CB -0.949 37.530 38.460 0.031 0.000 0.978 129 Y HN 0.229 nan 8.280 nan 0.000 0.513 130 K N 0.797 121.251 120.400 0.091 0.000 2.026 130 K HA -0.210 4.106 4.320 -0.007 0.000 0.208 130 K C 2.093 178.689 176.600 -0.006 0.000 1.048 130 K CA 1.874 58.153 56.287 -0.014 0.000 0.929 130 K CB -0.343 32.135 32.500 -0.037 0.000 0.713 130 K HN 0.421 nan 8.250 nan 0.000 0.439 131 E N -0.352 119.866 120.200 0.030 0.000 2.051 131 E HA -0.164 4.182 4.350 -0.007 0.000 0.192 131 E C 1.777 178.336 176.600 -0.068 0.000 0.991 131 E CA 1.558 57.962 56.400 0.007 0.000 0.799 131 E CB -0.040 29.698 29.700 0.064 0.000 0.748 131 E HN 0.117 nan 8.360 nan 0.000 0.449 132 V N 1.153 121.056 119.914 -0.019 0.000 2.287 132 V HA -0.281 3.836 4.120 -0.007 0.000 0.248 132 V C 2.452 178.529 176.094 -0.028 0.000 1.053 132 V CA 1.798 64.082 62.300 -0.027 0.000 1.027 132 V CB -0.425 31.446 31.823 0.079 0.000 0.646 132 V HN 0.345 nan 8.190 nan 0.000 0.447 133 L N -0.559 120.654 121.223 -0.015 0.000 2.095 133 L HA -0.093 4.243 4.340 -0.007 0.000 0.204 133 L C 2.271 179.133 176.870 -0.014 0.000 1.080 133 L CA 1.259 56.091 54.840 -0.012 0.000 0.759 133 L CB -0.724 41.278 42.059 -0.095 0.000 0.914 133 L HN 0.278 nan 8.230 nan 0.000 0.439 134 D N 0.098 120.474 120.400 -0.040 0.000 2.221 134 D HA -0.148 4.488 4.640 -0.007 0.000 0.204 134 D C 1.425 177.702 176.300 -0.038 0.000 0.982 134 D CA 1.027 55.009 54.000 -0.030 0.000 0.857 134 D CB -0.161 40.624 40.800 -0.025 0.000 0.934 134 D HN 0.285 nan 8.370 nan 0.000 0.475 135 N N -0.562 118.080 118.700 -0.098 0.000 2.214 135 N HA 0.125 4.861 4.740 -0.007 0.000 0.214 135 N C 0.873 176.312 175.510 -0.117 0.000 1.132 135 N CA 0.464 53.420 53.050 -0.157 0.000 0.856 135 N CB 1.375 39.585 38.487 -0.463 0.000 1.020 135 N HN 0.114 nan 8.380 nan 0.000 0.509 136 G N 1.444 110.221 108.800 -0.040 0.000 2.179 136 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.257 136 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.257 136 G C 0.740 175.646 174.900 0.010 0.000 1.010 136 G CA 0.158 45.262 45.100 0.008 0.000 0.736 136 G HN 0.372 nan 8.290 nan 0.000 0.513 137 L N -0.959 120.254 121.223 -0.016 0.000 2.558 137 L HA 0.250 4.586 4.340 -0.007 0.000 0.225 137 L C 1.629 178.541 176.870 0.069 0.000 1.128 137 L CA 0.136 54.968 54.840 -0.013 0.000 0.868 137 L CB 0.275 42.277 42.059 -0.096 0.000 1.006 137 L HN 0.458 nan 8.230 nan 0.000 0.454 138 C N 0.248 119.638 119.300 0.151 0.000 2.303 138 C HA 0.342 4.798 4.460 -0.007 0.000 0.326 138 C C 0.970 176.176 174.990 0.361 0.000 1.285 138 C CA -0.531 58.633 59.018 0.243 0.000 1.675 138 C CB 0.651 28.536 27.740 0.242 0.000 2.289 138 C HN 0.297 nan 8.230 nan 0.000 0.512 139 D N 2.157 122.722 120.400 0.276 0.000 2.407 139 D HA 0.189 4.825 4.640 -0.007 0.000 0.208 139 D C 0.044 176.564 176.300 0.365 0.000 1.083 139 D CA 0.761 54.905 54.000 0.240 0.000 0.844 139 D CB 0.295 41.165 40.800 0.117 0.000 0.967 139 D HN 0.651 nan 8.370 nan 0.000 0.506 140 K N 0.549 121.173 120.400 0.373 0.000 2.557 140 K HA 0.448 4.764 4.320 -0.007 0.000 0.257 140 K C -1.846 174.849 176.600 0.159 0.000 0.933 140 K CA -0.475 55.968 56.287 0.261 0.000 0.820 140 K CB 1.656 34.275 32.500 0.198 0.000 1.330 140 K HN -0.205 nan 8.250 nan 0.000 0.432 141 I N 3.867 124.451 120.570 0.022 0.000 2.466 141 I HA 0.304 4.470 4.170 -0.007 0.000 0.289 141 I C -1.199 174.806 176.117 -0.185 0.000 1.026 141 I CA -0.960 60.305 61.300 -0.058 0.000 1.078 141 I CB 1.474 39.360 38.000 -0.190 0.000 1.249 141 I HN 0.536 nan 8.210 nan 0.000 0.429 142 Y N 6.569 126.693 120.300 -0.293 0.000 2.404 142 Y HA 0.542 5.088 4.550 -0.007 0.000 0.344 142 Y C -0.279 175.507 175.900 -0.190 0.000 0.970 142 Y CA -0.373 57.502 58.100 -0.375 0.000 1.180 142 Y CB 1.287 38.985 38.460 -1.271 0.000 1.138 142 Y HN 0.393 nan 8.280 nan 0.000 0.510 143 L N 3.360 124.635 121.223 0.087 0.000 2.381 143 L HA 0.585 4.921 4.340 -0.007 0.000 0.274 143 L C -0.659 176.264 176.870 0.087 0.000 0.988 143 L CA -0.355 54.502 54.840 0.028 0.000 0.824 143 L CB 1.556 43.602 42.059 -0.022 0.000 1.263 143 L HN 0.481 nan 8.230 nan 0.000 0.410 144 T N 4.526 119.120 114.554 0.066 0.000 2.743 144 T HA 0.421 4.767 4.350 -0.007 0.000 0.293 144 T C -0.157 174.487 174.700 -0.094 0.000 0.945 144 T CA -0.407 61.691 62.100 -0.003 0.000 1.030 144 T CB 0.466 69.360 68.868 0.043 0.000 0.912 144 T HN 0.477 nan 8.240 nan 0.000 0.483 145 R N 2.831 123.266 120.500 -0.108 0.000 2.207 145 R HA 0.420 4.756 4.340 -0.007 0.000 0.334 145 R C -1.037 175.195 176.300 -0.112 0.000 1.013 145 R CA -0.891 55.157 56.100 -0.085 0.000 0.858 145 R CB 0.704 30.988 30.300 -0.028 0.000 1.094 145 R HN 0.316 nan 8.270 nan 0.000 0.457 146 L N 2.891 124.011 121.223 -0.172 0.000 2.282 146 L HA 0.237 4.573 4.340 -0.007 0.000 0.288 146 L C 0.808 177.640 176.870 -0.063 0.000 1.033 146 L CA -0.183 54.559 54.840 -0.165 0.000 0.807 146 L CB 1.213 43.032 42.059 -0.399 0.000 1.209 146 L HN 0.425 nan 8.230 nan 0.000 0.423 147 N N 2.284 120.973 118.700 -0.018 0.000 2.413 147 N HA 0.044 4.780 4.740 -0.007 0.000 0.207 147 N C -0.325 175.176 175.510 -0.015 0.000 1.206 147 N CA 0.281 53.322 53.050 -0.017 0.000 0.832 147 N CB -0.063 38.425 38.487 0.002 0.000 1.037 147 N HN 0.496 nan 8.380 nan 0.000 0.467 148 K N 0.155 120.558 120.400 0.005 0.000 2.498 148 K HA 0.237 4.553 4.320 -0.007 0.000 0.254 148 K C -1.019 175.567 176.600 -0.023 0.000 0.933 148 K CA -0.584 55.680 56.287 -0.038 0.000 0.806 148 K CB 1.685 34.151 32.500 -0.056 0.000 1.301 148 K HN -0.034 nan 8.250 nan 0.000 0.432 149 E N 2.343 122.484 120.200 -0.098 0.000 2.338 149 E HA 0.112 4.458 4.350 -0.007 0.000 0.272 149 E C -1.162 175.307 176.600 -0.218 0.000 1.029 149 E CA 0.004 56.373 56.400 -0.053 0.000 0.872 149 E CB 0.660 30.333 29.700 -0.044 0.000 1.015 149 E HN 0.331 nan 8.360 nan 0.000 0.417 150 Y N 1.472 121.817 120.300 0.076 0.000 2.499 150 Y HA 0.276 4.822 4.550 -0.007 0.000 0.347 150 Y C -2.135 173.751 175.900 -0.024 0.000 0.987 150 Y CA -2.633 55.508 58.100 0.069 0.000 1.044 150 Y CB 1.670 40.264 38.460 0.223 0.000 1.245 150 Y HN 0.421 nan 8.280 nan 0.000 0.461 151 P HA 0.303 nan 4.420 nan 0.000 0.268 151 P C -0.254 176.922 177.300 -0.206 0.000 1.205 151 P CA 0.177 63.194 63.100 -0.137 0.000 0.771 151 P CB 0.761 32.280 31.700 -0.302 0.000 0.858 152 G N 1.405 110.157 108.800 -0.080 0.000 2.550 152 G HA2 0.476 4.432 3.960 -0.007 0.000 0.293 152 G HA3 0.476 4.432 3.960 -0.007 0.000 0.293 152 G C -1.196 173.739 174.900 0.058 0.000 1.402 152 G CA -0.643 44.456 45.100 -0.003 0.000 0.784 152 G HN 0.445 nan 8.290 nan 0.000 0.482 153 D N -2.198 118.246 120.400 0.073 0.000 2.516 153 D HA 0.225 4.861 4.640 -0.007 0.000 0.241 153 D C 0.291 176.730 176.300 0.232 0.000 1.246 153 D CA 0.156 54.272 54.000 0.193 0.000 0.808 153 D CB 0.922 41.827 40.800 0.175 0.000 1.147 153 D HN 0.391 nan 8.370 nan 0.000 0.527 154 T N 0.275 114.879 114.554 0.084 0.000 2.841 154 T HA 0.503 4.849 4.350 -0.007 0.000 0.285 154 T C -1.460 173.288 174.700 0.080 0.000 0.991 154 T CA -0.441 61.769 62.100 0.184 0.000 0.966 154 T CB 1.191 70.156 68.868 0.161 0.000 0.962 154 T HN -0.067 nan 8.240 nan 0.000 0.438 155 Y N 0.967 121.370 120.300 0.171 0.000 2.499 155 Y HA 0.614 5.160 4.550 -0.007 0.000 0.347 155 Y C -0.292 175.751 175.900 0.238 0.000 0.987 155 Y CA -1.913 56.303 58.100 0.193 0.000 1.044 155 Y CB 1.114 39.649 38.460 0.124 0.000 1.245 155 Y HN 0.636 nan 8.280 nan 0.000 0.461 156 F N 5.079 125.174 119.950 0.241 0.000 2.456 156 F HA 0.448 4.971 4.527 -0.007 0.000 0.358 156 F C -2.107 173.744 175.800 0.086 0.000 1.095 156 F CA -2.624 55.445 58.000 0.115 0.000 1.216 156 F CB 0.530 39.522 39.000 -0.013 0.000 1.125 156 F HN 0.303 nan 8.300 nan 0.000 0.549 157 P HA 0.029 nan 4.420 nan 0.000 0.271 157 P C -1.109 176.010 177.300 -0.302 0.000 1.233 157 P CA -0.162 62.728 63.100 -0.350 0.000 0.789 157 P CB 0.485 31.938 31.700 -0.412 0.000 0.951 158 D N 0.557 120.868 120.400 -0.148 0.000 2.424 158 D HA 0.128 4.764 4.640 -0.007 0.000 0.244 158 D C 0.384 176.607 176.300 -0.128 0.000 1.134 158 D CA 0.249 54.204 54.000 -0.076 0.000 0.881 158 D CB 0.127 40.909 40.800 -0.031 0.000 1.191 158 D HN 0.192 nan 8.370 nan 0.000 0.445 159 I N 3.800 124.305 120.570 -0.108 0.000 2.471 159 I HA 0.109 4.275 4.170 -0.007 0.000 0.286 159 I C -1.778 174.344 176.117 0.008 0.000 1.079 159 I CA -1.604 59.598 61.300 -0.162 0.000 1.398 159 I CB 0.541 38.322 38.000 -0.367 0.000 1.403 159 I HN 0.092 nan 8.210 nan 0.000 0.530 160 P HA -0.009 nan 4.420 nan 0.000 0.268 160 P C -0.057 177.381 177.300 0.229 0.000 1.208 160 P CA -0.181 63.023 63.100 0.174 0.000 0.777 160 P CB 0.392 32.227 31.700 0.224 0.000 0.875 161 D N -0.824 119.660 120.400 0.141 0.000 2.392 161 D HA -0.133 4.503 4.640 -0.007 0.000 0.228 161 D C 1.078 177.440 176.300 0.103 0.000 1.003 161 D CA 0.935 55.011 54.000 0.126 0.000 0.917 161 D CB -1.080 39.767 40.800 0.079 0.000 0.890 161 D HN 0.383 nan 8.370 nan 0.000 0.532 162 T N -3.104 111.500 114.554 0.083 0.000 3.035 162 T HA 0.002 4.348 4.350 -0.007 0.000 0.268 162 T C 0.486 175.107 174.700 -0.133 0.000 1.109 162 T CA 0.141 62.210 62.100 -0.051 0.000 1.119 162 T CB -0.562 68.219 68.868 -0.145 0.000 0.900 162 T HN 0.041 nan 8.240 nan 0.000 0.503 163 F N 2.120 122.117 119.950 0.079 0.000 2.399 163 F HA 0.572 5.095 4.527 -0.006 0.000 0.328 163 F C 0.539 176.438 175.800 0.167 0.000 1.084 163 F CA -1.162 56.919 58.000 0.135 0.000 1.053 163 F CB 1.300 40.410 39.000 0.183 0.000 1.209 163 F HN 0.238 nan 8.300 nan 0.000 0.502 164 E N 1.402 121.810 120.200 0.346 0.000 2.383 164 E HA 0.492 4.838 4.350 -0.007 0.000 0.275 164 E C -1.537 175.066 176.600 0.005 0.000 0.918 164 E CA -0.848 55.651 56.400 0.164 0.000 0.764 164 E CB 1.982 31.723 29.700 0.069 0.000 1.252 164 E HN 0.525 nan 8.360 nan 0.000 0.449 165 I N 2.471 122.905 120.570 -0.226 0.000 2.471 165 I HA 0.057 4.223 4.170 -0.007 0.000 0.286 165 I C 0.976 176.997 176.117 -0.161 0.000 1.079 165 I CA 0.273 61.342 61.300 -0.385 0.000 1.398 165 I CB 1.058 38.773 38.000 -0.476 0.000 1.403 165 I HN 0.809 nan 8.210 nan 0.000 0.530 166 T N 1.616 116.092 114.554 -0.130 0.000 2.975 166 T HA 0.543 4.889 4.350 -0.007 0.000 0.261 166 T C 0.206 174.862 174.700 -0.073 0.000 0.984 166 T CA -0.147 61.907 62.100 -0.077 0.000 0.911 166 T CB 0.557 69.397 68.868 -0.046 0.000 1.127 166 T HN 0.594 nan 8.240 nan 0.000 0.514 167 A N 0.993 123.770 122.820 -0.072 0.000 2.520 167 A HA 0.791 5.107 4.320 -0.007 0.000 0.298 167 A C -1.556 176.039 177.584 0.018 0.000 1.051 167 A CA -0.880 51.143 52.037 -0.023 0.000 0.690 167 A CB 1.215 20.214 19.000 -0.001 0.000 1.281 167 A HN 0.423 nan 8.150 nan 0.000 0.402 168 I N 2.128 122.747 120.570 0.081 0.000 2.586 168 I HA 0.299 4.465 4.170 -0.007 0.000 0.288 168 I C 0.597 176.811 176.117 0.161 0.000 1.147 168 I CA -0.515 60.865 61.300 0.134 0.000 1.047 168 I CB 2.327 40.457 38.000 0.218 0.000 1.244 168 I HN 0.804 nan 8.210 nan 0.000 0.429 169 S N 6.254 122.056 115.700 0.169 0.000 2.626 169 S HA 0.532 4.998 4.470 -0.007 0.000 0.257 169 S C -2.571 172.038 174.600 0.015 0.000 1.288 169 S CA -0.925 57.397 58.200 0.203 0.000 0.980 169 S CB 0.512 63.975 63.200 0.438 0.000 0.975 169 S HN 0.289 nan 8.310 nan 0.000 0.577 170 P HA 0.229 nan 4.420 nan 0.000 0.272 170 P C -0.512 176.342 177.300 -0.743 0.000 1.230 170 P CA -0.249 62.593 63.100 -0.430 0.000 0.788 170 P CB -0.001 31.399 31.700 -0.501 0.000 0.949 171 T N 2.320 116.407 114.554 -0.780 0.000 2.884 171 T HA 0.367 4.713 4.350 -0.007 0.000 0.298 171 T C -0.052 174.117 174.700 -0.886 0.000 0.998 171 T CA 0.474 62.158 62.100 -0.694 0.000 1.124 171 T CB -0.350 68.243 68.868 -0.460 0.000 0.931 171 T HN 0.129 nan 8.240 nan 0.000 0.531 172 F N 0.672 120.262 119.950 -0.599 0.000 2.639 172 F HA 0.712 5.235 4.527 -0.007 0.000 0.339 172 F C 0.550 175.948 175.800 -0.669 0.000 1.071 172 F CA -0.889 56.747 58.000 -0.607 0.000 0.994 172 F CB 1.845 40.435 39.000 -0.685 0.000 1.341 172 F HN 0.590 nan 8.300 nan 0.000 0.498 173 S N -1.189 114.444 115.700 -0.112 0.000 2.537 173 S HA 0.643 5.109 4.470 -0.007 0.000 0.271 173 S C -0.762 173.893 174.600 0.091 0.000 1.148 173 S CA -0.819 57.379 58.200 -0.003 0.000 0.868 173 S CB 1.285 64.466 63.200 -0.032 0.000 1.115 173 S HN 0.808 nan 8.310 nan 0.000 0.461 174 T N -1.823 112.713 114.554 -0.029 0.000 2.888 174 T HA 0.457 4.803 4.350 -0.007 0.000 0.283 174 T C 0.508 175.067 174.700 -0.236 0.000 1.013 174 T CA 0.012 61.968 62.100 -0.239 0.000 0.938 174 T CB 0.607 69.006 68.868 -0.782 0.000 1.298 174 T HN 0.776 nan 8.240 nan 0.000 0.580 175 D N -0.642 119.659 120.400 -0.165 0.000 2.328 175 D HA 0.009 4.645 4.640 -0.007 0.000 0.226 175 D C 0.797 177.136 176.300 0.065 0.000 1.066 175 D CA 0.040 54.032 54.000 -0.013 0.000 0.861 175 D CB -0.227 40.617 40.800 0.074 0.000 0.912 175 D HN 0.635 nan 8.370 nan 0.000 0.521 176 F N -1.060 118.950 119.950 0.099 0.000 2.789 176 F HA 0.451 4.974 4.527 -0.006 0.000 0.320 176 F C -0.043 175.835 175.800 0.130 0.000 1.079 176 F CA -0.788 57.279 58.000 0.111 0.000 1.205 176 F CB 0.490 39.574 39.000 0.139 0.000 1.046 176 F HN -0.125 nan 8.300 nan 0.000 0.586 177 V N 0.723 120.535 119.914 -0.170 0.000 3.147 177 V HA 0.632 4.748 4.120 -0.007 0.000 0.299 177 V C -1.046 175.051 176.094 0.005 0.000 1.302 177 V CA -0.416 61.894 62.300 0.017 0.000 1.015 177 V CB 2.297 34.212 31.823 0.154 0.000 1.086 177 V HN 0.424 nan 8.190 nan 0.000 0.437 178 S N 4.644 120.374 115.700 0.050 0.000 2.565 178 S HA 0.919 5.385 4.470 -0.007 0.000 0.290 178 S C -0.928 173.715 174.600 0.073 0.000 1.150 178 S CA -0.335 57.883 58.200 0.030 0.000 1.058 178 S CB 1.559 64.756 63.200 -0.005 0.000 1.032 178 S HN 1.568 nan 8.310 nan 0.000 0.510 179 Y N -1.035 119.179 120.300 -0.143 0.000 2.638 179 Y HA 0.789 5.335 4.550 -0.007 0.000 0.335 179 Y C -1.327 174.399 175.900 -0.289 0.000 1.155 179 Y CA -1.136 56.823 58.100 -0.236 0.000 1.046 179 Y CB 0.843 39.108 38.460 -0.325 0.000 1.303 179 Y HN 0.757 nan 8.280 nan 0.000 0.460 180 D N 0.354 120.559 120.400 -0.325 0.000 2.744 180 D HA 0.537 5.173 4.640 -0.007 0.000 0.304 180 D C -1.708 174.221 176.300 -0.618 0.000 1.179 180 D CA -0.739 52.963 54.000 -0.496 0.000 1.024 180 D CB 1.390 42.005 40.800 -0.309 0.000 1.453 180 D HN 0.372 nan 8.370 nan 0.000 0.529 181 F N -0.346 119.550 119.950 -0.091 0.000 2.495 181 F HA 0.598 5.121 4.527 -0.007 0.000 0.327 181 F C 0.355 176.120 175.800 -0.059 0.000 1.103 181 F CA -1.031 56.843 58.000 -0.211 0.000 0.949 181 F CB 2.097 40.728 39.000 -0.614 0.000 1.142 181 F HN 0.382 nan 8.300 nan 0.000 0.457 182 V N 0.448 120.445 119.914 0.139 0.000 3.102 182 V HA 0.723 4.839 4.120 -0.007 0.000 0.312 182 V C -0.869 175.244 176.094 0.031 0.000 1.135 182 V CA -1.100 61.236 62.300 0.060 0.000 1.022 182 V CB 2.379 34.175 31.823 -0.045 0.000 1.056 182 V HN 0.658 nan 8.190 nan 0.000 0.436 183 I N 1.915 122.436 120.570 -0.081 0.000 2.406 183 I HA 0.503 4.669 4.170 -0.007 0.000 0.290 183 I C -1.245 174.797 176.117 -0.126 0.000 0.999 183 I CA -0.465 60.724 61.300 -0.184 0.000 1.124 183 I CB 1.800 39.621 38.000 -0.297 0.000 1.289 183 I HN 0.648 nan 8.210 nan 0.000 0.441 184 Y N 4.301 124.535 120.300 -0.110 0.000 2.361 184 Y HA 0.469 5.015 4.550 -0.007 0.000 0.332 184 Y C 0.148 176.126 175.900 0.130 0.000 1.101 184 Y CA -0.474 57.641 58.100 0.024 0.000 1.137 184 Y CB 1.491 39.942 38.460 -0.014 0.000 1.207 184 Y HN 0.491 nan 8.280 nan 0.000 0.463 185 E N 1.771 122.186 120.200 0.359 0.000 2.312 185 E HA 0.405 4.751 4.350 -0.007 0.000 0.267 185 E C -1.034 175.697 176.600 0.218 0.000 0.894 185 E CA -1.316 55.274 56.400 0.317 0.000 0.773 185 E CB 1.882 31.652 29.700 0.116 0.000 1.241 185 E HN 0.464 nan 8.360 nan 0.000 0.432 186 R N 1.972 122.406 120.500 -0.110 0.000 2.458 186 R HA 0.002 4.338 4.340 -0.007 0.000 0.303 186 R C 1.036 177.219 176.300 -0.195 0.000 1.013 186 R CA 0.368 56.163 56.100 -0.509 0.000 1.026 186 R CB 0.388 30.386 30.300 -0.503 0.000 0.948 186 R HN 0.463 nan 8.270 nan 0.000 0.417 187 K N 2.136 122.438 120.400 -0.163 0.000 2.044 187 K HA -0.224 4.092 4.320 -0.007 0.000 0.210 187 K C 1.153 177.711 176.600 -0.070 0.000 1.049 187 K CA 2.330 58.571 56.287 -0.077 0.000 0.927 187 K CB -0.069 32.398 32.500 -0.054 0.000 0.713 187 K HN 0.680 nan 8.250 nan 0.000 0.443 188 D N -0.096 120.250 120.400 -0.090 0.000 2.378 188 D HA -0.109 4.528 4.640 -0.007 0.000 0.222 188 D C 1.342 177.612 176.300 -0.050 0.000 0.980 188 D CA 0.686 54.648 54.000 -0.063 0.000 0.907 188 D CB -0.295 40.466 40.800 -0.066 0.000 0.899 188 D HN 0.394 nan 8.370 nan 0.000 0.527 189 C N -3.685 115.583 119.300 -0.054 0.000 3.386 189 C HA 0.744 5.200 4.460 -0.007 0.000 0.279 189 C C 1.028 176.010 174.990 -0.013 0.000 1.508 189 C CA -0.563 58.438 59.018 -0.029 0.000 1.801 189 C CB -1.148 26.577 27.740 -0.024 0.000 2.798 189 C HN 0.279 nan 8.230 nan 0.000 0.605 197 P HA 0.162 nan 4.420 nan 0.000 0.271 197 P C 0.726 178.085 177.300 0.099 0.000 1.218 197 P CA -0.508 62.636 63.100 0.073 0.000 0.780 197 P CB 0.744 32.474 31.700 0.049 0.000 0.901 198 F N 1.911 121.859 119.950 -0.003 0.000 2.161 198 F HA -0.231 4.296 4.527 -0.001 0.000 0.300 198 F C 1.568 177.366 175.800 -0.004 0.000 1.089 198 F CA 1.846 59.844 58.000 -0.003 0.000 1.282 198 F CB -0.284 38.714 39.000 -0.003 0.000 1.010 198 F HN 0.251 nan 8.300 nan 0.000 0.485 199 D N -0.007 120.356 120.400 -0.061 0.000 2.158 199 D HA -0.240 4.396 4.640 -0.007 0.000 0.197 199 D C 2.223 178.408 176.300 -0.192 0.000 0.995 199 D CA 1.327 55.239 54.000 -0.147 0.000 0.846 199 D CB -0.514 40.271 40.800 -0.025 0.000 0.941 199 D HN 0.461 nan 8.370 nan 0.000 0.456 200 Q N -0.390 119.334 119.800 -0.127 0.000 2.170 200 Q HA -0.092 4.244 4.340 -0.007 0.000 0.203 200 Q C 2.241 178.144 176.000 -0.161 0.000 0.976 200 Q CA 0.749 56.486 55.803 -0.109 0.000 0.858 200 Q CB 0.061 28.764 28.738 -0.058 0.000 0.907 200 Q HN 0.333 nan 8.270 nan 0.000 0.433 201 L N -0.462 120.612 121.223 -0.248 0.000 2.127 201 L HA -0.130 4.206 4.340 -0.007 0.000 0.203 201 L C 2.283 178.939 176.870 -0.357 0.000 1.080 201 L CA 0.263 54.944 54.840 -0.266 0.000 0.768 201 L CB -0.333 41.591 42.059 -0.225 0.000 0.924 201 L HN 0.270 nan 8.230 nan 0.000 0.444 202 L N -0.392 120.466 121.223 -0.609 0.000 2.093 202 L HA -0.129 4.207 4.340 -0.007 0.000 0.208 202 L C 2.209 178.932 176.870 -0.244 0.000 1.085 202 L CA 1.683 56.224 54.840 -0.497 0.000 0.755 202 L CB -0.261 41.402 42.059 -0.660 0.000 0.904 202 L HN 0.185 nan 8.230 nan 0.000 0.435 203 M N -0.663 118.813 119.600 -0.207 0.000 2.618 203 M HA 0.043 4.520 4.480 -0.007 0.000 0.240 203 M C 1.908 178.151 176.300 -0.096 0.000 1.123 203 M CA 1.006 56.233 55.300 -0.122 0.000 1.060 203 M CB -1.612 30.930 32.600 -0.098 0.000 1.535 203 M HN 0.489 nan 8.290 nan 0.000 0.507 204 T N -3.090 111.400 114.554 -0.106 0.000 2.995 204 T HA 0.101 4.447 4.350 -0.007 0.000 0.269 204 T C 1.695 176.355 174.700 -0.067 0.000 1.091 204 T CA 1.039 63.092 62.100 -0.080 0.000 1.128 204 T CB -0.419 68.402 68.868 -0.079 0.000 0.891 204 T HN 0.546 nan 8.240 nan 0.000 0.492 205 G N 1.569 110.326 108.800 -0.073 0.000 2.175 205 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.265 205 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.265 205 G C 0.364 175.237 174.900 -0.045 0.000 0.979 205 G CA 1.008 46.076 45.100 -0.054 0.000 0.663 205 G HN 1.140 nan 8.290 nan 0.000 0.533 206 T N -2.798 111.725 114.554 -0.051 0.000 2.844 206 T HA 0.572 4.918 4.350 -0.007 0.000 0.274 206 T C -0.162 174.518 174.700 -0.034 0.000 0.991 206 T CA -0.045 62.032 62.100 -0.038 0.000 0.983 206 T CB 1.407 70.251 68.868 -0.039 0.000 1.310 206 T HN 0.000 nan 8.240 nan 0.000 0.596 207 D N 0.618 121.005 120.400 -0.021 0.000 2.487 207 D HA 0.126 4.762 4.640 -0.007 0.000 0.243 207 D C 1.492 177.787 176.300 -0.009 0.000 1.154 207 D CA 0.366 54.361 54.000 -0.007 0.000 0.876 207 D CB 0.267 41.067 40.800 0.001 0.000 1.161 207 D HN 0.589 nan 8.370 nan 0.000 0.478 208 I N 0.117 120.692 120.570 0.008 0.000 2.546 208 I HA -0.065 4.101 4.170 -0.007 0.000 0.255 208 I C 0.629 176.770 176.117 0.040 0.000 1.163 208 I CA 0.178 61.490 61.300 0.019 0.000 1.457 208 I CB -0.145 37.909 38.000 0.091 0.000 1.092 208 I HN 0.128 nan 8.210 nan 0.000 0.434 209 S N 1.857 117.580 115.700 0.038 0.000 2.835 209 S HA 0.682 5.148 4.470 -0.007 0.000 0.286 209 S C -0.116 174.496 174.600 0.020 0.000 1.194 209 S CA -0.564 57.656 58.200 0.032 0.000 1.031 209 S CB 0.367 63.586 63.200 0.033 0.000 1.216 209 S HN 0.308 nan 8.310 nan 0.000 0.502 210 V N 3.458 123.382 119.914 0.016 0.000 2.334 210 V HA 0.578 4.694 4.120 -0.007 0.000 0.267 210 V C -1.356 174.750 176.094 0.021 0.000 1.040 210 V CA -2.278 60.031 62.300 0.015 0.000 0.866 210 V CB -0.012 31.815 31.823 0.007 0.000 1.019 210 V HN 0.701 nan 8.190 nan 0.000 0.468 211 P HA 0.371 nan 4.420 nan 0.000 0.264 211 P C 0.039 177.352 177.300 0.023 0.000 1.193 211 P CA 0.210 63.320 63.100 0.016 0.000 0.763 211 P CB 0.339 32.047 31.700 0.013 0.000 0.810 212 K N 4.662 125.065 120.400 0.006 0.000 2.469 212 K HA 0.164 4.480 4.320 -0.007 0.000 0.274 212 K C -1.679 174.917 176.600 -0.006 0.000 0.983 212 K CA -0.917 55.372 56.287 0.004 0.000 0.974 212 K CB -1.787 30.704 32.500 -0.015 0.000 0.913 212 K HN 0.535 nan 8.250 nan 0.000 0.493 213 P HA 0.094 nan 4.420 nan 0.000 0.269 213 P C 0.035 177.258 177.300 -0.129 0.000 1.215 213 P CA -0.224 62.843 63.100 -0.056 0.000 0.780 213 P CB 0.862 32.553 31.700 -0.014 0.000 0.898 214 K N 1.115 121.393 120.400 -0.203 0.000 2.097 214 K HA -0.103 4.213 4.320 -0.007 0.000 0.206 214 K C 0.007 176.290 176.600 -0.529 0.000 1.049 214 K CA 1.303 57.381 56.287 -0.349 0.000 0.933 214 K CB -0.138 32.136 32.500 -0.377 0.000 0.717 214 K HN 0.434 nan 8.250 nan 0.000 0.442 215 Y N -0.483 119.733 120.300 -0.139 0.000 2.376 215 Y HA 0.416 4.963 4.550 -0.006 0.000 0.340 215 Y C -0.979 174.865 175.900 -0.093 0.000 0.965 215 Y CA -1.101 56.930 58.100 -0.116 0.000 1.078 215 Y CB 2.127 40.504 38.460 -0.138 0.000 1.193 215 Y HN -0.377 nan 8.280 nan 0.000 0.452 216 V N 2.848 122.794 119.914 0.053 0.000 2.577 216 V HA 0.664 4.780 4.120 -0.007 0.000 0.303 216 V C -0.266 175.846 176.094 0.031 0.000 1.042 216 V CA -1.264 61.050 62.300 0.023 0.000 0.872 216 V CB 1.636 33.453 31.823 -0.011 0.000 0.998 216 V HN 0.901 nan 8.190 nan 0.000 0.423 217 A N 2.593 125.433 122.820 0.034 0.000 2.450 217 A HA 0.409 4.725 4.320 -0.007 0.000 0.255 217 A C 0.801 178.430 177.584 0.075 0.000 1.096 217 A CA 0.183 52.251 52.037 0.052 0.000 0.778 217 A CB -0.485 18.562 19.000 0.079 0.000 1.031 217 A HN 1.599 nan 8.150 nan 0.000 0.494 218 C N 3.137 122.475 119.300 0.063 0.000 3.349 218 C HA -0.101 4.355 4.460 -0.007 0.000 0.275 218 C C -0.561 174.440 174.990 0.018 0.000 1.322 218 C CA -0.055 59.004 59.018 0.069 0.000 2.261 218 C CB -2.278 25.589 27.740 0.211 0.000 1.446 218 C HN 0.867 nan 8.230 nan 0.000 0.533 219 P HA -0.096 nan 4.420 nan 0.000 0.217 219 P C 1.615 178.892 177.300 -0.038 0.000 1.148 219 P CA 2.347 65.431 63.100 -0.027 0.000 0.828 219 P CB -0.023 31.662 31.700 -0.026 0.000 0.783 220 G N -0.395 108.388 108.800 -0.028 0.000 2.534 220 G HA2 -0.047 3.910 3.960 -0.007 0.000 0.217 220 G HA3 -0.047 3.910 3.960 -0.007 0.000 0.217 220 G C 0.464 175.334 174.900 -0.050 0.000 1.128 220 G CA 0.057 45.138 45.100 -0.032 0.000 0.784 220 G HN 0.217 nan 8.290 nan 0.000 0.542 221 V N 1.180 121.055 119.914 -0.065 0.000 2.372 221 V HA 0.470 4.586 4.120 -0.007 0.000 0.261 221 V C 1.562 177.552 176.094 -0.173 0.000 1.055 221 V CA 0.351 62.587 62.300 -0.108 0.000 0.930 221 V CB 0.378 32.154 31.823 -0.078 0.000 1.031 221 V HN 0.425 nan 8.190 nan 0.000 0.479 222 R N 4.871 125.295 120.500 -0.126 0.000 2.140 222 R HA 0.339 4.675 4.340 -0.007 0.000 0.213 222 R C 0.741 176.962 176.300 -0.132 0.000 1.059 222 R CA 0.834 56.864 56.100 -0.116 0.000 1.000 222 R CB -0.161 30.099 30.300 -0.066 0.000 0.910 222 R HN 0.700 nan 8.270 nan 0.000 0.455 223 I N 1.779 122.278 120.570 -0.119 0.000 2.328 223 I HA 0.355 4.521 4.170 -0.007 0.000 0.287 223 I C -0.283 175.741 176.117 -0.155 0.000 1.012 223 I CA -0.730 60.512 61.300 -0.096 0.000 1.195 223 I CB 1.919 39.910 38.000 -0.016 0.000 1.350 223 I HN 0.204 nan 8.210 nan 0.000 0.464 224 R N 4.554 124.910 120.500 -0.240 0.000 3.194 224 R HA 0.276 4.612 4.340 -0.007 0.000 0.306 224 R C 0.242 176.496 176.300 -0.078 0.000 1.347 224 R CA -0.290 55.519 56.100 -0.485 0.000 1.540 224 R CB 0.031 29.810 30.300 -0.868 0.000 1.352 224 R HN 0.490 nan 8.270 nan 0.000 0.621 225 N N 0.048 118.804 118.700 0.094 0.000 2.373 225 N HA -0.073 4.663 4.740 -0.007 0.000 0.181 225 N C 0.094 175.699 175.510 0.159 0.000 1.082 225 N CA 0.322 53.443 53.050 0.118 0.000 0.885 225 N CB 0.125 38.670 38.487 0.097 0.000 0.977 225 N HN 0.380 nan 8.380 nan 0.000 0.462 226 H N 2.237 121.411 119.070 0.173 0.000 3.004 226 H HA 0.018 4.570 4.556 -0.007 0.000 0.316 226 H C 0.674 176.007 175.328 0.007 0.000 1.014 226 H CA 0.712 56.746 56.048 -0.024 0.000 1.454 226 H CB 0.686 30.344 29.762 -0.173 0.000 1.472 226 H HN 0.190 nan 8.280 nan 0.000 0.571 227 E N 3.126 123.420 120.200 0.157 0.000 2.273 227 E HA -0.235 4.111 4.350 -0.007 0.000 0.198 227 E C 1.634 178.460 176.600 0.377 0.000 1.002 227 E CA 1.077 57.635 56.400 0.264 0.000 0.828 227 E CB 0.181 30.139 29.700 0.430 0.000 0.747 227 E HN 0.736 nan 8.360 nan 0.000 0.491 228 E N 0.034 120.397 120.200 0.271 0.000 2.204 228 E HA -0.191 4.155 4.350 -0.007 0.000 0.195 228 E C 1.254 177.828 176.600 -0.043 0.000 0.990 228 E CA 0.682 57.100 56.400 0.030 0.000 0.821 228 E CB -0.047 29.324 29.700 -0.549 0.000 0.750 228 E HN 0.215 nan 8.360 nan 0.000 0.477 229 F N 1.228 121.189 119.950 0.018 0.000 2.307 229 F HA -0.170 4.353 4.527 -0.006 0.000 0.301 229 F C 2.303 178.107 175.800 0.006 0.000 1.076 229 F CA 1.170 59.163 58.000 -0.013 0.000 1.383 229 F CB -0.304 38.677 39.000 -0.032 0.000 1.055 229 F HN 0.098 nan 8.300 nan 0.000 0.526 230 Q N -1.311 118.604 119.800 0.193 0.000 2.050 230 Q HA -0.262 4.074 4.340 -0.007 0.000 0.202 230 Q C 2.073 178.118 176.000 0.076 0.000 0.980 230 Q CA 2.041 57.898 55.803 0.090 0.000 0.840 230 Q CB -0.554 28.188 28.738 0.007 0.000 0.898 230 Q HN 0.572 nan 8.270 nan 0.000 0.424 231 Y N 1.012 121.340 120.300 0.047 0.000 2.220 231 Y HA -0.136 4.411 4.550 -0.006 0.000 0.291 231 Y C 1.761 177.631 175.900 -0.051 0.000 1.129 231 Y CA 1.138 59.240 58.100 0.003 0.000 1.161 231 Y CB -0.109 38.397 38.460 0.076 0.000 0.997 231 Y HN -0.014 nan 8.280 nan 0.000 0.522 232 L N -0.045 121.143 121.223 -0.058 0.000 2.083 232 L HA -0.222 4.114 4.340 -0.007 0.000 0.209 232 L C 1.966 178.753 176.870 -0.139 0.000 1.083 232 L CA 1.520 56.279 54.840 -0.135 0.000 0.752 232 L CB -0.626 41.422 42.059 -0.019 0.000 0.899 232 L HN 0.202 nan 8.230 nan 0.000 0.433 233 D N 0.297 120.660 120.400 -0.060 0.000 2.117 233 D HA -0.109 4.527 4.640 -0.007 0.000 0.198 233 D C 2.322 178.529 176.300 -0.156 0.000 0.982 233 D CA 1.120 55.086 54.000 -0.056 0.000 0.828 233 D CB -0.044 40.756 40.800 0.000 0.000 0.967 233 D HN 0.273 nan 8.370 nan 0.000 0.464 234 I N 0.641 121.039 120.570 -0.288 0.000 2.127 234 I HA -0.257 3.909 4.170 -0.007 0.000 0.241 234 I C 2.433 178.282 176.117 -0.447 0.000 1.075 234 I CA 0.703 61.695 61.300 -0.513 0.000 1.334 234 I CB -0.245 37.315 38.000 -0.733 0.000 1.040 234 I HN -0.000 nan 8.210 nan 0.000 0.405 235 L N 0.688 121.619 121.223 -0.487 0.000 1.997 235 L HA -0.304 4.032 4.340 -0.007 0.000 0.216 235 L C 2.893 179.600 176.870 -0.272 0.000 1.074 235 L CA 1.785 56.383 54.840 -0.403 0.000 0.763 235 L CB -0.913 40.873 42.059 -0.454 0.000 0.890 235 L HN 0.297 nan 8.230 nan 0.000 0.434 236 A N -0.407 122.296 122.820 -0.196 0.000 1.940 236 A HA -0.311 4.005 4.320 -0.007 0.000 0.219 236 A C 1.948 179.494 177.584 -0.062 0.000 1.176 236 A CA 2.337 54.319 52.037 -0.093 0.000 0.631 236 A CB -0.670 18.317 19.000 -0.021 0.000 0.814 236 A HN 0.509 nan 8.150 nan 0.000 0.446 237 D N -0.924 119.445 120.400 -0.051 0.000 2.149 237 D HA -0.073 4.563 4.640 -0.007 0.000 0.201 237 D C 1.783 178.129 176.300 0.076 0.000 0.972 237 D CA 1.322 55.368 54.000 0.078 0.000 0.835 237 D CB 0.029 40.919 40.800 0.151 0.000 0.966 237 D HN 0.158 nan 8.370 nan 0.000 0.476 238 V N 0.514 120.414 119.914 -0.022 0.000 2.453 238 V HA -0.157 3.959 4.120 -0.007 0.000 0.247 238 V C 2.579 178.612 176.094 -0.101 0.000 1.048 238 V CA 1.015 63.318 62.300 0.004 0.000 1.049 238 V CB -0.479 31.326 31.823 -0.029 0.000 0.672 238 V HN 0.285 nan 8.190 nan 0.000 0.457 239 L N -0.110 120.963 121.223 -0.250 0.000 2.046 239 L HA -0.156 4.180 4.340 -0.007 0.000 0.208 239 L C 2.641 179.370 176.870 -0.234 0.000 1.077 239 L CA 1.709 56.267 54.840 -0.470 0.000 0.747 239 L CB -0.592 40.926 42.059 -0.902 0.000 0.896 239 L HN 0.299 nan 8.230 nan 0.000 0.432 240 S N -1.492 114.138 115.700 -0.116 0.000 2.368 240 S HA -0.161 4.305 4.470 -0.007 0.000 0.224 240 S C 1.426 175.787 174.600 -0.399 0.000 1.029 240 S CA 1.353 59.396 58.200 -0.261 0.000 0.988 240 S CB -0.180 62.709 63.200 -0.518 0.000 0.838 240 S HN 0.575 nan 8.310 nan 0.000 0.462 241 H N -0.783 118.315 119.070 0.047 0.000 3.360 241 H HA 0.350 4.902 4.556 -0.007 0.000 0.262 241 H C 1.047 176.426 175.328 0.084 0.000 1.149 241 H CA -0.137 55.947 56.048 0.061 0.000 1.181 241 H CB 0.189 29.987 29.762 0.060 0.000 1.564 241 H HN 0.322 nan 8.280 nan 0.000 0.565 242 G N 1.236 110.142 108.800 0.177 0.000 2.484 242 G HA2 0.257 4.213 3.960 -0.007 0.000 0.235 242 G HA3 0.257 4.213 3.960 -0.007 0.000 0.235 242 G C -0.215 174.838 174.900 0.255 0.000 1.282 242 G CA -0.179 45.046 45.100 0.208 0.000 0.857 242 G HN 0.077 nan 8.290 nan 0.000 0.571 243 V N 2.998 123.030 119.914 0.198 0.000 2.427 243 V HA 0.189 4.305 4.120 -0.007 0.000 0.286 243 V C 0.331 176.466 176.094 0.068 0.000 1.034 243 V CA -0.795 61.592 62.300 0.145 0.000 0.893 243 V CB 1.438 33.305 31.823 0.073 0.000 0.982 243 V HN 0.655 nan 8.190 nan 0.000 0.452 244 L N 7.002 128.205 121.223 -0.034 0.000 2.433 244 L HA 0.297 4.633 4.340 -0.007 0.000 0.275 244 L C 0.100 176.857 176.870 -0.189 0.000 1.128 244 L CA 0.841 55.475 54.840 -0.343 0.000 0.875 244 L CB -0.279 41.477 42.059 -0.504 0.000 1.171 244 L HN 0.590 nan 8.230 nan 0.000 0.463 245 K N 6.110 126.396 120.400 -0.190 0.000 2.371 245 K HA 0.552 4.868 4.320 -0.007 0.000 0.251 245 K C -2.518 174.004 176.600 -0.130 0.000 0.934 245 K CA -1.829 54.382 56.287 -0.127 0.000 0.798 245 K CB 1.721 34.162 32.500 -0.097 0.000 1.204 245 K HN 0.317 nan 8.250 nan 0.000 0.427 246 P HA 0.062 nan 4.420 nan 0.000 0.272 246 P C -1.071 176.194 177.300 -0.059 0.000 1.240 246 P CA -0.202 62.860 63.100 -0.063 0.000 0.791 246 P CB 0.475 32.150 31.700 -0.041 0.000 0.978 247 N N -1.456 117.228 118.700 -0.027 0.000 3.243 247 N HA 0.264 5.000 4.740 -0.007 0.000 0.280 247 N C 0.539 176.069 175.510 0.033 0.000 1.545 247 N CA -1.024 52.018 53.050 -0.013 0.000 0.854 247 N CB 0.466 38.922 38.487 -0.052 0.000 1.612 247 N HN 0.107 nan 8.380 nan 0.000 0.577 248 R N -0.827 119.709 120.500 0.059 0.000 2.120 248 R HA -0.131 4.205 4.340 -0.007 0.000 0.234 248 R C 1.029 177.388 176.300 0.098 0.000 1.123 248 R CA 2.384 58.532 56.100 0.080 0.000 0.975 248 R CB -0.776 29.591 30.300 0.111 0.000 0.866 248 R HN 0.847 nan 8.270 nan 0.000 0.446 249 T N -3.286 111.342 114.554 0.122 0.000 2.962 249 T HA 0.042 4.388 4.350 -0.007 0.000 0.270 249 T C 1.525 176.264 174.700 0.065 0.000 1.088 249 T CA 1.199 63.363 62.100 0.106 0.000 1.127 249 T CB -0.157 68.752 68.868 0.068 0.000 0.883 249 T HN 0.494 nan 8.240 nan 0.000 0.493 250 G N 0.507 109.341 108.800 0.057 0.000 2.179 250 G HA2 -0.235 3.722 3.960 -0.007 0.000 0.260 250 G HA3 -0.235 3.722 3.960 -0.007 0.000 0.260 250 G C 0.238 175.155 174.900 0.028 0.000 0.977 250 G CA 0.360 45.480 45.100 0.032 0.000 0.641 250 G HN 0.777 nan 8.290 nan 0.000 0.533 251 T N 2.248 116.831 114.554 0.049 0.000 2.743 251 T HA 0.503 4.850 4.350 -0.007 0.000 0.292 251 T C -0.176 174.606 174.700 0.136 0.000 0.972 251 T CA -0.481 61.657 62.100 0.063 0.000 0.967 251 T CB 1.460 70.335 68.868 0.011 0.000 0.926 251 T HN 0.209 nan 8.240 nan 0.000 0.459 252 D N 2.278 122.701 120.400 0.038 0.000 2.368 252 D HA 0.512 5.148 4.640 -0.007 0.000 0.240 252 D C -0.011 176.235 176.300 -0.090 0.000 1.169 252 D CA 0.032 53.999 54.000 -0.054 0.000 0.906 252 D CB 0.752 41.473 40.800 -0.132 0.000 1.187 252 D HN 0.672 nan 8.370 nan 0.000 0.435 253 A N 1.043 123.718 122.820 -0.243 0.000 2.515 253 A HA 0.491 4.807 4.320 -0.007 0.000 0.298 253 A C -1.502 175.903 177.584 -0.298 0.000 1.059 253 A CA -0.747 51.105 52.037 -0.308 0.000 0.698 253 A CB 0.754 19.416 19.000 -0.563 0.000 1.289 253 A HN 0.432 nan 8.150 nan 0.000 0.404 254 Y N 1.090 121.350 120.300 -0.068 0.000 2.402 254 Y HA 0.468 5.015 4.550 -0.006 0.000 0.333 254 Y C 1.141 177.046 175.900 0.009 0.000 1.076 254 Y CA 0.969 59.053 58.100 -0.026 0.000 1.299 254 Y CB 1.342 39.784 38.460 -0.030 0.000 1.197 254 Y HN 0.634 nan 8.280 nan 0.000 0.517 255 S N 4.056 119.859 115.700 0.171 0.000 2.536 255 S HA 0.718 5.184 4.470 -0.007 0.000 0.287 255 S C -1.192 173.519 174.600 0.186 0.000 1.101 255 S CA -0.807 57.493 58.200 0.167 0.000 0.950 255 S CB 1.319 64.571 63.200 0.086 0.000 1.056 255 S HN 0.707 nan 8.310 nan 0.000 0.481 256 K N 2.073 122.614 120.400 0.235 0.000 2.512 256 K HA 0.613 4.929 4.320 -0.007 0.000 0.263 256 K C -2.090 174.680 176.600 0.282 0.000 0.966 256 K CA -0.754 55.680 56.287 0.244 0.000 0.851 256 K CB 1.538 34.207 32.500 0.282 0.000 1.395 256 K HN 0.542 nan 8.250 nan 0.000 0.440 257 F N 1.205 121.133 119.950 -0.036 0.000 2.467 257 F HA 0.582 5.105 4.527 -0.007 0.000 0.336 257 F C -0.109 175.526 175.800 -0.275 0.000 1.123 257 F CA 0.064 58.011 58.000 -0.087 0.000 0.964 257 F CB 1.969 40.930 39.000 -0.065 0.000 1.136 257 F HN 0.618 nan 8.300 nan 0.000 0.447 258 G N 4.794 113.144 108.800 -0.749 0.000 3.269 258 G HA2 -0.114 3.842 3.960 -0.007 0.000 0.668 258 G HA3 -0.114 3.842 3.960 -0.007 0.000 0.668 258 G C -1.806 172.641 174.900 -0.755 0.000 1.100 258 G CA -0.702 43.940 45.100 -0.763 0.000 0.940 258 G HN 0.765 nan 8.290 nan 0.000 0.438 259 Y N -0.069 120.073 120.300 -0.263 0.000 2.615 259 Y HA 0.786 5.332 4.550 -0.007 0.000 0.341 259 Y C 0.183 175.963 175.900 -0.201 0.000 1.089 259 Y CA -0.942 57.043 58.100 -0.192 0.000 1.049 259 Y CB 2.370 40.729 38.460 -0.168 0.000 1.296 259 Y HN 0.644 nan 8.280 nan 0.000 0.470 260 Q N 2.280 122.081 119.800 0.002 0.000 2.263 260 Q HA 0.633 4.970 4.340 -0.007 0.000 0.266 260 Q C -1.818 174.122 176.000 -0.100 0.000 1.002 260 Q CA -0.523 55.234 55.803 -0.077 0.000 0.790 260 Q CB 1.606 30.286 28.738 -0.097 0.000 1.272 260 Q HN 0.766 nan 8.270 nan 0.000 0.435 261 M N 3.221 122.735 119.600 -0.143 0.000 2.578 261 M HA 0.652 5.128 4.480 -0.007 0.000 0.321 261 M C -0.670 175.404 176.300 -0.378 0.000 1.182 261 M CA -0.781 54.367 55.300 -0.253 0.000 0.965 261 M CB 2.211 34.710 32.600 -0.169 0.000 1.694 261 M HN 0.561 nan 8.290 nan 0.000 0.461 262 R N 0.917 121.057 120.500 -0.601 0.000 2.698 262 R HA 0.793 5.129 4.340 -0.007 0.000 0.275 262 R C -2.113 173.730 176.300 -0.762 0.000 1.001 262 R CA -0.689 55.102 56.100 -0.515 0.000 0.896 262 R CB 1.555 31.709 30.300 -0.243 0.000 1.218 262 R HN 0.502 nan 8.270 nan 0.000 0.462 263 F N 0.444 120.414 119.950 0.033 0.000 2.547 263 F HA 0.238 4.762 4.527 -0.006 0.000 0.316 263 F C -0.283 175.558 175.800 0.068 0.000 1.121 263 F CA -0.961 57.083 58.000 0.073 0.000 0.911 263 F CB 2.158 41.216 39.000 0.096 0.000 1.179 263 F HN 0.517 nan 8.300 nan 0.000 0.443 264 D N 4.038 124.553 120.400 0.191 0.000 2.393 264 D HA 0.206 4.842 4.640 -0.007 0.000 0.232 264 D C 0.725 177.099 176.300 0.123 0.000 1.192 264 D CA 0.125 54.199 54.000 0.123 0.000 0.882 264 D CB 0.842 41.677 40.800 0.059 0.000 1.038 264 D HN 0.598 nan 8.370 nan 0.000 0.499 265 L N 2.722 124.027 121.223 0.138 0.000 2.478 265 L HA -0.082 4.254 4.340 -0.007 0.000 0.223 265 L C 2.290 179.208 176.870 0.079 0.000 1.140 265 L CA 0.411 55.318 54.840 0.110 0.000 0.842 265 L CB -0.284 41.851 42.059 0.126 0.000 0.953 265 L HN 0.342 nan 8.230 nan 0.000 0.452 266 S N -0.493 115.253 115.700 0.077 0.000 2.481 266 S HA -0.042 4.424 4.470 -0.007 0.000 0.231 266 S C 2.003 176.634 174.600 0.052 0.000 0.996 266 S CA 0.214 58.452 58.200 0.063 0.000 0.942 266 S CB -0.007 63.234 63.200 0.069 0.000 0.768 266 S HN 0.415 nan 8.310 nan 0.000 0.520 267 R N 1.049 121.572 120.500 0.038 0.000 2.123 267 R HA 0.263 4.599 4.340 -0.007 0.000 0.209 267 R C 0.698 176.984 176.300 -0.023 0.000 1.078 267 R CA 1.032 57.132 56.100 -0.000 0.000 1.028 267 R CB 0.075 30.323 30.300 -0.087 0.000 0.939 267 R HN 0.617 nan 8.270 nan 0.000 0.463 268 S N -0.962 114.742 115.700 0.007 0.000 2.636 268 S HA 0.364 4.830 4.470 -0.007 0.000 0.268 268 S C -1.505 173.111 174.600 0.027 0.000 1.159 268 S CA -0.963 57.255 58.200 0.029 0.000 0.815 268 S CB 1.265 64.504 63.200 0.066 0.000 1.130 268 S HN 0.090 nan 8.310 nan 0.000 0.471 269 F N 3.344 123.179 119.950 -0.190 0.000 2.388 269 F HA 0.628 5.152 4.527 -0.006 0.000 0.358 269 F C -2.403 172.969 175.800 -0.714 0.000 1.122 269 F CA -2.398 55.395 58.000 -0.345 0.000 1.056 269 F CB 2.055 40.888 39.000 -0.278 0.000 1.155 269 F HN 0.369 nan 8.300 nan 0.000 0.461 270 P HA 0.079 nan 4.420 nan 0.000 0.220 270 P C -0.734 175.569 177.300 -1.662 0.000 1.806 270 P CA -0.035 61.745 63.100 -2.201 0.000 0.976 270 P CB 0.259 30.996 31.700 -1.606 0.000 1.952 271 L N 2.741 123.195 121.223 -1.283 0.000 2.260 271 L HA 0.228 4.564 4.340 -0.007 0.000 0.289 271 L C 0.162 176.945 176.870 -0.146 0.000 1.057 271 L CA -0.725 53.707 54.840 -0.679 0.000 0.811 271 L CB 0.276 42.016 42.059 -0.532 0.000 1.184 271 L HN 0.081 nan 8.230 nan 0.000 0.429 272 L N 4.479 125.644 121.223 -0.098 0.000 2.559 272 L HA 0.009 4.345 4.340 -0.007 0.000 0.282 272 L C 1.418 178.468 176.870 0.300 0.000 1.232 272 L CA 0.690 55.604 54.840 0.123 0.000 0.885 272 L CB 0.322 42.321 42.059 -0.100 0.000 1.131 272 L HN 0.849 nan 8.230 nan 0.000 0.498 273 T N -4.068 110.658 114.554 0.287 0.000 3.022 273 T HA -0.049 4.297 4.350 -0.007 0.000 0.250 273 T C 1.417 176.252 174.700 0.226 0.000 1.060 273 T CA 0.404 62.664 62.100 0.267 0.000 1.013 273 T CB -0.088 68.934 68.868 0.256 0.000 0.982 273 T HN 0.736 nan 8.240 nan 0.000 0.508 274 T N 0.224 114.827 114.554 0.083 0.000 3.160 274 T HA 0.208 4.554 4.350 -0.007 0.000 0.257 274 T C 0.437 175.141 174.700 0.008 0.000 1.147 274 T CA -0.101 61.976 62.100 -0.038 0.000 1.064 274 T CB -0.536 68.234 68.868 -0.163 0.000 0.949 274 T HN 0.818 nan 8.240 nan 0.000 0.526 275 K N -0.266 120.188 120.400 0.089 0.000 2.556 275 K HA 0.461 4.777 4.320 -0.007 0.000 0.274 275 K C -1.495 175.183 176.600 0.130 0.000 0.966 275 K CA -1.240 55.103 56.287 0.092 0.000 0.865 275 K CB 1.557 34.088 32.500 0.052 0.000 1.444 275 K HN -0.095 nan 8.250 nan 0.000 0.433 276 K N 2.172 122.639 120.400 0.112 0.000 2.338 276 K HA 0.170 4.486 4.320 -0.007 0.000 0.290 276 K C -0.875 175.826 176.600 0.168 0.000 1.069 276 K CA -0.551 55.829 56.287 0.156 0.000 0.941 276 K CB 0.764 33.318 32.500 0.090 0.000 1.023 276 K HN 0.445 nan 8.250 nan 0.000 0.477 277 V N 3.689 123.736 119.914 0.221 0.000 2.509 277 V HA 0.233 4.349 4.120 -0.007 0.000 0.284 277 V C 0.449 176.542 176.094 -0.003 0.000 1.047 277 V CA -0.799 61.543 62.300 0.070 0.000 0.952 277 V CB 1.292 33.086 31.823 -0.048 0.000 0.988 277 V HN 0.901 nan 8.190 nan 0.000 0.469 278 A N 4.588 127.411 122.820 0.006 0.000 3.030 278 A HA 0.202 4.518 4.320 -0.007 0.000 0.273 278 A C 1.221 178.663 177.584 -0.236 0.000 1.841 278 A CA -0.117 51.901 52.037 -0.033 0.000 1.479 278 A CB -0.673 18.397 19.000 0.117 0.000 1.048 278 A HN 0.922 nan 8.150 nan 0.000 0.612 279 L N 2.123 123.194 121.223 -0.253 0.000 2.013 279 L HA -0.202 4.134 4.340 -0.007 0.000 0.212 279 L C 2.389 179.098 176.870 -0.269 0.000 1.073 279 L CA 2.394 57.041 54.840 -0.321 0.000 0.753 279 L CB -0.413 41.469 42.059 -0.295 0.000 0.890 279 L HN 0.715 nan 8.230 nan 0.000 0.432 280 R N -0.946 119.448 120.500 -0.178 0.000 2.119 280 R HA -0.200 4.136 4.340 -0.007 0.000 0.246 280 R C 2.229 178.445 176.300 -0.139 0.000 1.146 280 R CA 1.992 58.009 56.100 -0.138 0.000 0.962 280 R CB -0.320 29.926 30.300 -0.089 0.000 0.863 280 R HN 0.508 nan 8.270 nan 0.000 0.442 281 S N 0.377 116.004 115.700 -0.121 0.000 2.368 281 S HA -0.084 4.382 4.470 -0.007 0.000 0.224 281 S C 1.880 176.419 174.600 -0.101 0.000 1.029 281 S CA 1.233 59.406 58.200 -0.045 0.000 0.988 281 S CB -0.142 63.147 63.200 0.149 0.000 0.838 281 S HN 0.293 nan 8.310 nan 0.000 0.462 282 I N 1.346 121.695 120.570 -0.369 0.000 2.179 282 I HA -0.194 3.972 4.170 -0.007 0.000 0.242 282 I C 2.020 177.986 176.117 -0.252 0.000 1.088 282 I CA 1.272 62.318 61.300 -0.424 0.000 1.357 282 I CB -0.366 37.243 38.000 -0.651 0.000 1.051 282 I HN 0.250 nan 8.210 nan 0.000 0.409 283 I N 0.187 120.615 120.570 -0.236 0.000 2.252 283 I HA -0.224 3.942 4.170 -0.007 0.000 0.245 283 I C 2.490 178.518 176.117 -0.149 0.000 1.102 283 I CA 1.148 62.333 61.300 -0.192 0.000 1.385 283 I CB -0.392 37.496 38.000 -0.186 0.000 1.064 283 I HN 0.230 nan 8.210 nan 0.000 0.414 284 E N 0.574 120.691 120.200 -0.138 0.000 2.106 284 E HA -0.248 4.098 4.350 -0.007 0.000 0.192 284 E C 1.948 178.460 176.600 -0.146 0.000 0.984 284 E CA 0.929 57.258 56.400 -0.117 0.000 0.806 284 E CB -0.176 29.451 29.700 -0.122 0.000 0.750 284 E HN 0.544 nan 8.360 nan 0.000 0.458 285 E N 0.615 120.696 120.200 -0.200 0.000 2.077 285 E HA -0.182 4.164 4.350 -0.007 0.000 0.193 285 E C 2.168 178.439 176.600 -0.549 0.000 0.989 285 E CA 0.583 56.785 56.400 -0.329 0.000 0.800 285 E CB 0.021 29.590 29.700 -0.218 0.000 0.746 285 E HN 0.063 nan 8.360 nan 0.000 0.452 286 L N 0.973 121.995 121.223 -0.335 0.000 2.056 286 L HA -0.134 4.202 4.340 -0.007 0.000 0.207 286 L C 2.176 179.020 176.870 -0.043 0.000 1.078 286 L CA 1.484 56.216 54.840 -0.179 0.000 0.749 286 L CB -0.422 41.577 42.059 -0.100 0.000 0.901 286 L HN 0.206 nan 8.230 nan 0.000 0.433 287 L N -2.170 119.036 121.223 -0.028 0.000 2.131 287 L HA -0.230 4.106 4.340 -0.007 0.000 0.210 287 L C 2.358 179.289 176.870 0.101 0.000 1.092 287 L CA 1.417 56.289 54.840 0.054 0.000 0.759 287 L CB -0.748 41.336 42.059 0.041 0.000 0.903 287 L HN 0.495 nan 8.230 nan 0.000 0.435 288 W N 0.673 121.867 121.300 -0.177 0.000 2.355 288 W HA -0.219 4.437 4.660 -0.007 0.000 0.309 288 W C 2.266 178.719 176.519 -0.109 0.000 1.206 288 W CA 1.309 58.548 57.345 -0.177 0.000 1.284 288 W CB -0.313 28.972 29.460 -0.292 0.000 1.145 288 W HN -0.014 nan 8.180 nan 0.000 0.502 289 F N 0.548 120.418 119.950 -0.133 0.000 2.095 289 F HA -0.202 4.321 4.527 -0.007 0.000 0.298 289 F C 2.321 177.945 175.800 -0.294 0.000 1.104 289 F CA 1.465 59.142 58.000 -0.539 0.000 1.232 289 F CB -1.625 36.863 39.000 -0.853 0.000 0.987 289 F HN -0.147 nan 8.300 nan 0.000 0.475 290 I N 0.518 121.215 120.570 0.211 0.000 2.208 290 I HA -0.319 3.847 4.170 -0.007 0.000 0.245 290 I C 2.293 178.520 176.117 0.184 0.000 1.097 290 I CA 1.780 63.264 61.300 0.306 0.000 1.363 290 I CB -0.552 37.613 38.000 0.275 0.000 1.051 290 I HN 0.161 nan 8.210 nan 0.000 0.413 291 K N 1.068 121.530 120.400 0.104 0.000 2.487 291 K HA 0.185 4.501 4.320 -0.007 0.000 0.192 291 K C 1.249 177.884 176.600 0.058 0.000 1.027 291 K CA 0.828 57.166 56.287 0.085 0.000 1.054 291 K CB 0.193 32.743 32.500 0.083 0.000 0.824 291 K HN 0.317 nan 8.250 nan 0.000 0.510 292 G N 1.150 109.948 108.800 -0.003 0.000 2.132 292 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.234 292 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.234 292 G C -0.027 174.821 174.900 -0.087 0.000 0.989 292 G CA 0.277 45.374 45.100 -0.006 0.000 0.676 292 G HN 0.455 nan 8.290 nan 0.000 0.522 293 S N -0.107 115.416 115.700 -0.295 0.000 2.580 293 S HA 0.587 5.053 4.470 -0.007 0.000 0.274 293 S C 1.424 175.619 174.600 -0.676 0.000 1.329 293 S CA 1.210 59.182 58.200 -0.380 0.000 1.036 293 S CB 0.897 63.915 63.200 -0.303 0.000 0.919 293 S HN 1.256 nan 8.310 nan 0.000 0.515 294 T N 0.768 115.155 114.554 -0.279 0.000 3.231 294 T HA 0.271 4.617 4.350 -0.007 0.000 0.292 294 T C -0.119 174.622 174.700 0.068 0.000 1.001 294 T CA -0.604 61.360 62.100 -0.227 0.000 0.920 294 T CB -0.335 68.461 68.868 -0.120 0.000 1.140 294 T HN 0.454 nan 8.240 nan 0.000 0.525 295 N N 1.508 120.328 118.700 0.199 0.000 2.462 295 N HA 0.374 5.110 4.740 -0.007 0.000 0.242 295 N C 1.435 177.189 175.510 0.406 0.000 1.010 295 N CA -0.155 53.045 53.050 0.251 0.000 0.939 295 N CB 1.225 39.819 38.487 0.178 0.000 1.127 295 N HN 0.328 nan 8.380 nan 0.000 0.509 296 G N 3.091 112.068 108.800 0.295 0.000 2.470 296 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.220 296 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.220 296 G C 1.256 176.085 174.900 -0.119 0.000 1.121 296 G CA 0.235 45.386 45.100 0.086 0.000 0.766 296 G HN 0.578 nan 8.290 nan 0.000 0.553 297 N N 1.171 119.861 118.700 -0.018 0.000 2.309 297 N HA -0.079 4.657 4.740 -0.007 0.000 0.182 297 N C 1.386 176.872 175.510 -0.041 0.000 1.018 297 N CA 1.041 54.057 53.050 -0.057 0.000 0.876 297 N CB -0.150 38.369 38.487 0.053 0.000 0.972 297 N HN 0.202 nan 8.380 nan 0.000 0.434 298 D N 0.697 121.116 120.400 0.032 0.000 2.178 298 D HA -0.035 4.601 4.640 -0.007 0.000 0.201 298 D C 2.062 178.288 176.300 -0.122 0.000 0.980 298 D CA 0.450 54.478 54.000 0.047 0.000 0.842 298 D CB 0.001 40.965 40.800 0.274 0.000 0.948 298 D HN 0.266 nan 8.370 nan 0.000 0.472 299 L N -0.310 120.716 121.223 -0.328 0.000 2.168 299 L HA 0.037 4.373 4.340 -0.007 0.000 0.203 299 L C 2.370 179.089 176.870 -0.251 0.000 1.078 299 L CA 0.238 54.827 54.840 -0.419 0.000 0.780 299 L CB -0.158 41.485 42.059 -0.693 0.000 0.939 299 L HN 0.005 nan 8.230 nan 0.000 0.451 300 L N 0.086 121.168 121.223 -0.235 0.000 2.043 300 L HA -0.241 4.095 4.340 -0.007 0.000 0.212 300 L C 2.818 179.619 176.870 -0.115 0.000 1.075 300 L CA 1.358 56.091 54.840 -0.179 0.000 0.752 300 L CB -0.751 41.178 42.059 -0.216 0.000 0.891 300 L HN 0.262 nan 8.230 nan 0.000 0.432 301 A N -0.264 122.501 122.820 -0.092 0.000 2.076 301 A HA -0.195 4.122 4.320 -0.007 0.000 0.220 301 A C 2.002 179.554 177.584 -0.053 0.000 1.160 301 A CA 1.499 53.505 52.037 -0.053 0.000 0.653 301 A CB -0.300 18.685 19.000 -0.026 0.000 0.801 301 A HN 0.359 nan 8.150 nan 0.000 0.455 302 K N -0.025 120.330 120.400 -0.076 0.000 2.493 302 K HA 0.105 4.421 4.320 -0.007 0.000 0.207 302 K C -0.350 176.206 176.600 -0.073 0.000 1.033 302 K CA -0.049 56.196 56.287 -0.069 0.000 1.161 302 K CB 0.149 32.603 32.500 -0.077 0.000 0.873 302 K HN 0.454 nan 8.250 nan 0.000 0.491 303 N N 0.171 118.827 118.700 -0.073 0.000 2.735 303 N HA -0.155 4.581 4.740 -0.007 0.000 0.248 303 N C -1.048 174.417 175.510 -0.074 0.000 1.083 303 N CA 0.682 53.693 53.050 -0.065 0.000 0.703 303 N CB -1.518 36.941 38.487 -0.047 0.000 1.005 303 N HN -0.035 nan 8.380 nan 0.000 0.550 304 V N 0.875 120.727 119.914 -0.103 0.000 2.378 304 V HA 0.296 4.412 4.120 -0.007 0.000 0.288 304 V C 1.240 177.255 176.094 -0.131 0.000 1.016 304 V CA -0.502 61.733 62.300 -0.108 0.000 0.840 304 V CB 1.935 33.680 31.823 -0.130 0.000 0.994 304 V HN 0.154 nan 8.190 nan 0.000 0.431 305 R N 3.556 123.992 120.500 -0.107 0.000 2.472 305 R HA 0.255 4.591 4.340 -0.007 0.000 0.279 305 R C 1.716 177.933 176.300 -0.138 0.000 0.953 305 R CA 0.039 56.070 56.100 -0.114 0.000 1.088 305 R CB 0.285 30.533 30.300 -0.087 0.000 1.197 305 R HN 0.879 nan 8.270 nan 0.000 0.536 306 I N -2.694 117.775 120.570 -0.169 0.000 2.454 306 I HA -0.103 4.063 4.170 -0.007 0.000 0.254 306 I C 0.974 176.841 176.117 -0.417 0.000 1.156 306 I CA 1.377 62.494 61.300 -0.305 0.000 1.433 306 I CB -0.124 37.657 38.000 -0.366 0.000 1.082 306 I HN 0.098 nan 8.210 nan 0.000 0.432 307 W N 1.638 122.817 121.300 -0.201 0.000 3.278 307 W HA 0.213 4.869 4.660 -0.006 0.000 0.308 307 W C 2.315 178.772 176.519 -0.102 0.000 1.253 307 W CA -0.179 57.078 57.345 -0.148 0.000 1.759 307 W CB 0.190 29.524 29.460 -0.210 0.000 1.093 307 W HN 0.189 nan 8.180 nan 0.000 0.648 308 E N 0.876 121.093 120.200 0.028 0.000 2.058 308 E HA -0.228 4.119 4.350 -0.007 0.000 0.194 308 E C 1.889 178.562 176.600 0.121 0.000 0.997 308 E CA 1.433 57.880 56.400 0.077 0.000 0.801 308 E CB -0.266 29.437 29.700 0.005 0.000 0.746 308 E HN 0.280 nan 8.360 nan 0.000 0.450 309 L N 0.382 121.588 121.223 -0.028 0.000 2.093 309 L HA -0.139 4.197 4.340 -0.007 0.000 0.208 309 L C 1.673 178.387 176.870 -0.261 0.000 1.085 309 L CA 1.240 56.022 54.840 -0.098 0.000 0.755 309 L CB -0.343 41.628 42.059 -0.147 0.000 0.904 309 L HN 0.152 nan 8.230 nan 0.000 0.435 310 N N -0.370 118.119 118.700 -0.351 0.000 2.521 310 N HA -0.029 4.707 4.740 -0.007 0.000 0.188 310 N C 1.355 176.794 175.510 -0.119 0.000 1.146 310 N CA 0.646 53.275 53.050 -0.702 0.000 0.893 310 N CB 0.195 38.431 38.487 -0.418 0.000 0.975 310 N HN 0.257 nan 8.380 nan 0.000 0.451 311 G N -0.356 108.508 108.800 0.108 0.000 3.228 311 G HA2 0.082 4.038 3.960 -0.007 0.000 0.245 311 G HA3 0.082 4.038 3.960 -0.007 0.000 0.245 311 G C 0.434 175.320 174.900 -0.023 0.000 1.051 311 G CA -0.414 44.794 45.100 0.180 0.000 0.809 311 G HN 0.056 nan 8.290 nan 0.000 0.531 312 R N 0.172 120.691 120.500 0.031 0.000 2.694 312 R HA 0.344 4.680 4.340 -0.007 0.000 0.268 312 R C 1.924 178.250 176.300 0.043 0.000 1.061 312 R CA -0.275 55.809 56.100 -0.027 0.000 1.133 312 R CB 0.556 30.895 30.300 0.065 0.000 1.020 312 R HN 0.113 nan 8.270 nan 0.000 0.475 313 R N 1.862 122.356 120.500 -0.010 0.000 2.094 313 R HA -0.214 4.122 4.340 -0.007 0.000 0.239 313 R C 1.184 177.530 176.300 0.076 0.000 1.137 313 R CA 2.651 58.767 56.100 0.027 0.000 0.943 313 R CB -0.546 29.759 30.300 0.009 0.000 0.850 313 R HN 0.903 nan 8.270 nan 0.000 0.433 314 D N -0.766 119.685 120.400 0.085 0.000 2.178 314 D HA -0.194 4.442 4.640 -0.007 0.000 0.201 314 D C 1.863 178.236 176.300 0.122 0.000 0.980 314 D CA 1.070 55.123 54.000 0.087 0.000 0.842 314 D CB -0.687 40.158 40.800 0.075 0.000 0.948 314 D HN 0.398 nan 8.370 nan 0.000 0.472 315 F N 1.115 121.093 119.950 0.048 0.000 2.128 315 F HA 0.048 4.571 4.527 -0.007 0.000 0.295 315 F C 2.119 177.997 175.800 0.130 0.000 1.100 315 F CA 1.026 59.072 58.000 0.077 0.000 1.260 315 F CB -0.162 38.885 39.000 0.077 0.000 1.009 315 F HN -0.121 nan 8.300 nan 0.000 0.476 316 L N 0.102 121.484 121.223 0.264 0.000 1.990 316 L HA -0.273 4.063 4.340 -0.007 0.000 0.213 316 L C 2.204 179.165 176.870 0.152 0.000 1.072 316 L CA 1.717 56.715 54.840 0.262 0.000 0.755 316 L CB -1.036 41.160 42.059 0.228 0.000 0.889 316 L HN 0.121 nan 8.230 nan 0.000 0.432 317 D N 0.059 120.501 120.400 0.070 0.000 2.117 317 D HA -0.196 4.440 4.640 -0.007 0.000 0.197 317 D C 2.118 178.381 176.300 -0.063 0.000 0.987 317 D CA 1.148 55.153 54.000 0.008 0.000 0.829 317 D CB -0.133 40.675 40.800 0.013 0.000 0.961 317 D HN 0.221 nan 8.370 nan 0.000 0.460 318 K N 0.293 120.639 120.400 -0.090 0.000 2.103 318 K HA -0.078 4.239 4.320 -0.007 0.000 0.207 318 K C 0.971 177.451 176.600 -0.201 0.000 1.048 318 K CA 0.933 57.136 56.287 -0.139 0.000 0.930 318 K CB 0.168 32.568 32.500 -0.166 0.000 0.716 318 K HN 0.017 nan 8.250 nan 0.000 0.444 319 N N -0.634 117.916 118.700 -0.250 0.000 2.251 319 N HA 0.053 4.789 4.740 -0.007 0.000 0.217 319 N C 0.333 175.514 175.510 -0.550 0.000 1.124 319 N CA 0.818 53.684 53.050 -0.307 0.000 0.843 319 N CB 1.370 39.731 38.487 -0.210 0.000 1.024 319 N HN 0.426 nan 8.380 nan 0.000 0.501 320 G N 0.824 109.386 108.800 -0.398 0.000 2.179 320 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.260 320 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.260 320 G C 0.014 174.644 174.900 -0.451 0.000 0.977 320 G CA -0.300 44.535 45.100 -0.441 0.000 0.641 320 G HN 0.316 nan 8.290 nan 0.000 0.533 321 F N 2.597 122.515 119.950 -0.053 0.000 2.752 321 F HA 0.332 4.855 4.527 -0.007 0.000 0.332 321 F C 2.094 177.886 175.800 -0.014 0.000 1.188 321 F CA 0.524 58.508 58.000 -0.026 0.000 1.296 321 F CB -0.101 38.893 39.000 -0.011 0.000 1.526 321 F HN 0.148 nan 8.300 nan 0.000 0.576 322 T N -4.480 110.119 114.554 0.074 0.000 3.072 322 T HA -0.088 4.258 4.350 -0.007 0.000 0.266 322 T C 1.008 175.745 174.700 0.062 0.000 1.127 322 T CA 0.857 62.988 62.100 0.052 0.000 1.107 322 T CB -0.033 68.839 68.868 0.006 0.000 0.910 322 T HN 0.245 nan 8.240 nan 0.000 0.513 323 D N 0.516 120.965 120.400 0.082 0.000 2.395 323 D HA 0.162 4.798 4.640 -0.007 0.000 0.213 323 D C 0.474 176.826 176.300 0.087 0.000 1.110 323 D CA -0.136 53.907 54.000 0.071 0.000 0.835 323 D CB 0.342 41.178 40.800 0.058 0.000 0.965 323 D HN 0.204 nan 8.370 nan 0.000 0.505 324 R N 1.973 122.543 120.500 0.115 0.000 2.265 324 R HA 0.130 4.466 4.340 -0.007 0.000 0.314 324 R C -0.073 176.268 176.300 0.069 0.000 1.053 324 R CA -0.360 55.798 56.100 0.097 0.000 0.931 324 R CB 0.393 30.759 30.300 0.110 0.000 1.024 324 R HN -0.097 nan 8.270 nan 0.000 0.457 325 E N 2.443 122.679 120.200 0.060 0.000 2.502 325 E HA -0.129 4.218 4.350 -0.007 0.000 0.261 325 E C -0.707 175.911 176.600 0.030 0.000 0.974 325 E CA 0.204 56.639 56.400 0.059 0.000 0.936 325 E CB 0.499 30.251 29.700 0.087 0.000 0.926 325 E HN 0.582 nan 8.360 nan 0.000 0.459 326 E N 2.979 123.175 120.200 -0.006 0.000 2.529 326 E HA -0.197 4.149 4.350 -0.007 0.000 0.259 326 E C -0.435 176.103 176.600 -0.104 0.000 0.966 326 E CA 0.199 56.514 56.400 -0.141 0.000 0.937 326 E CB 0.176 29.747 29.700 -0.215 0.000 0.923 326 E HN 0.676 nan 8.360 nan 0.000 0.468 327 H N 1.182 120.300 119.070 0.080 0.000 3.395 327 H HA -0.201 4.351 4.556 -0.007 0.000 0.222 327 H C -0.524 174.843 175.328 0.066 0.000 1.099 327 H CA 1.163 57.260 56.048 0.081 0.000 1.182 327 H CB -1.409 28.399 29.762 0.078 0.000 1.188 327 H HN 0.540 nan 8.280 nan 0.000 0.317 328 D N 1.178 121.640 120.400 0.103 0.000 2.422 328 D HA 0.189 4.825 4.640 -0.007 0.000 0.227 328 D C 1.279 177.575 176.300 -0.008 0.000 1.190 328 D CA -0.295 53.734 54.000 0.048 0.000 0.905 328 D CB 0.124 40.935 40.800 0.019 0.000 1.034 328 D HN 0.323 nan 8.370 nan 0.000 0.507 329 L N 2.903 124.118 121.223 -0.014 0.000 2.554 329 L HA 0.215 4.551 4.340 -0.007 0.000 0.226 329 L C 1.565 178.252 176.870 -0.306 0.000 1.137 329 L CA 0.385 55.165 54.840 -0.100 0.000 0.863 329 L CB -0.625 41.408 42.059 -0.043 0.000 0.985 329 L HN 0.627 nan 8.230 nan 0.000 0.451 330 G N 0.596 109.165 108.800 -0.385 0.000 2.698 330 G HA2 -0.186 3.771 3.960 -0.007 0.000 0.225 330 G HA3 -0.186 3.771 3.960 -0.007 0.000 0.225 330 G C -2.637 171.558 174.900 -1.175 0.000 1.345 330 G CA -0.538 44.057 45.100 -0.842 0.000 0.871 330 G HN -0.009 nan 8.290 nan 0.000 0.540 331 P HA 0.303 nan 4.420 nan 0.000 0.230 331 P C 0.881 177.859 177.300 -0.537 0.000 1.791 331 P CA -0.053 62.307 63.100 -1.233 0.000 1.020 331 P CB -0.877 30.052 31.700 -1.285 0.000 1.977 332 I N -2.311 117.974 120.570 -0.474 0.000 4.411 332 I HA 0.194 4.360 4.170 -0.007 0.000 0.208 332 I C 1.691 177.580 176.117 -0.381 0.000 1.580 332 I CA -0.780 60.242 61.300 -0.463 0.000 0.988 332 I CB -0.624 37.084 38.000 -0.487 0.000 1.771 332 I HN -0.120 nan 8.210 nan 0.000 0.768 333 Y N 1.278 121.336 120.300 -0.404 0.000 2.014 333 Y HA -0.199 4.347 4.550 -0.007 0.000 0.272 333 Y C 2.773 178.241 175.900 -0.720 0.000 1.164 333 Y CA 2.261 59.979 58.100 -0.637 0.000 1.114 333 Y CB -1.610 36.152 38.460 -1.162 0.000 0.961 333 Y HN 0.683 nan 8.280 nan 0.000 0.489 334 G N -0.571 107.931 108.800 -0.496 0.000 2.513 334 G HA2 -0.358 3.598 3.960 -0.007 0.000 0.219 334 G HA3 -0.358 3.598 3.960 -0.007 0.000 0.219 334 G C 1.626 176.478 174.900 -0.081 0.000 1.160 334 G CA 1.233 46.114 45.100 -0.366 0.000 0.767 334 G HN 0.433 nan 8.290 nan 0.000 0.571 335 F N 1.218 121.054 119.950 -0.191 0.000 2.134 335 F HA -0.075 4.448 4.527 -0.007 0.000 0.299 335 F C 2.925 178.726 175.800 0.002 0.000 1.097 335 F CA 1.929 59.888 58.000 -0.070 0.000 1.264 335 F CB -0.002 38.888 39.000 -0.183 0.000 1.001 335 F HN 0.092 nan 8.300 nan 0.000 0.479 336 Q N -0.632 119.207 119.800 0.064 0.000 2.119 336 Q HA -0.188 4.149 4.340 -0.007 0.000 0.201 336 Q C 2.084 178.255 176.000 0.283 0.000 0.972 336 Q CA 1.415 57.290 55.803 0.119 0.000 0.847 336 Q CB -1.008 27.848 28.738 0.197 0.000 0.903 336 Q HN 0.531 nan 8.270 nan 0.000 0.433 337 W N 1.363 122.676 121.300 0.022 0.000 2.363 337 W HA -0.108 4.548 4.660 -0.007 0.000 0.296 337 W C 1.926 178.400 176.519 -0.075 0.000 1.212 337 W CA 0.829 58.191 57.345 0.028 0.000 1.260 337 W CB -0.179 29.338 29.460 0.094 0.000 1.131 337 W HN 0.159 nan 8.180 nan 0.000 0.530 338 R N -2.040 118.479 120.500 0.031 0.000 2.279 338 R HA 0.110 4.446 4.340 -0.007 0.000 0.195 338 R C 0.407 176.302 176.300 -0.675 0.000 0.905 338 R CA 0.677 56.590 56.100 -0.313 0.000 1.044 338 R CB -0.394 29.666 30.300 -0.399 0.000 1.056 338 R HN 0.290 nan 8.270 nan 0.000 0.535 339 H N -0.926 117.978 119.070 -0.277 0.000 2.885 339 H HA 0.160 4.712 4.556 -0.007 0.000 0.237 339 H C -0.629 174.389 175.328 -0.516 0.000 1.229 339 H CA -0.793 54.974 56.048 -0.468 0.000 0.947 339 H CB -0.256 29.015 29.762 -0.819 0.000 2.223 339 H HN -0.036 nan 8.280 nan 0.000 0.628 340 F N 2.004 121.780 119.950 -0.290 0.000 2.604 340 F HA 0.165 4.688 4.527 -0.007 0.000 0.393 340 F C 1.474 177.214 175.800 -0.100 0.000 1.043 340 F CA 2.164 60.065 58.000 -0.166 0.000 1.227 340 F CB 0.442 39.396 39.000 -0.077 0.000 1.016 340 F HN 0.534 nan 8.300 nan 0.000 0.556 341 G N 3.300 112.042 108.800 -0.096 0.000 2.254 341 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.225 341 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.225 341 G C 0.283 175.223 174.900 0.066 0.000 1.003 341 G CA -0.151 44.991 45.100 0.071 0.000 0.622 341 G HN 1.299 nan 8.290 nan 0.000 0.507 342 A N 0.480 123.326 122.820 0.043 0.000 2.466 342 A HA 0.523 4.840 4.320 -0.007 0.000 0.238 342 A C 0.522 178.266 177.584 0.267 0.000 1.074 342 A CA 0.699 52.815 52.037 0.130 0.000 0.774 342 A CB 0.279 19.319 19.000 0.067 0.000 1.015 342 A HN 0.526 nan 8.150 nan 0.000 0.498 343 E N 0.745 121.090 120.200 0.242 0.000 2.180 343 E HA 0.150 4.496 4.350 -0.007 0.000 0.283 343 E C -1.381 175.367 176.600 0.247 0.000 1.061 343 E CA -0.182 56.340 56.400 0.204 0.000 0.861 343 E CB 0.335 30.116 29.700 0.135 0.000 1.056 343 E HN 0.556 nan 8.360 nan 0.000 0.407 344 Y N 5.491 125.754 120.300 -0.061 0.000 2.436 344 Y HA 0.039 4.585 4.550 -0.006 0.000 0.336 344 Y C 0.332 176.200 175.900 -0.055 0.000 1.049 344 Y CA 0.286 58.203 58.100 -0.306 0.000 1.294 344 Y CB 0.416 38.458 38.460 -0.698 0.000 1.179 344 Y HN 0.569 nan 8.280 nan 0.000 0.520 345 L N 3.171 124.186 121.223 -0.347 0.000 2.546 345 L HA 0.275 4.612 4.340 -0.007 0.000 0.185 345 L C -0.160 176.461 176.870 -0.414 0.000 1.247 345 L CA 0.091 54.788 54.840 -0.239 0.000 0.848 345 L CB -0.089 41.879 42.059 -0.152 0.000 1.133 345 L HN 0.594 nan 8.230 nan 0.000 0.504 346 D N -1.593 118.481 120.400 -0.542 0.000 2.752 346 D HA 0.159 4.795 4.640 -0.007 0.000 0.313 346 D C 0.334 176.343 176.300 -0.484 0.000 1.225 346 D CA -0.688 53.029 54.000 -0.472 0.000 0.976 346 D CB 0.471 41.177 40.800 -0.157 0.000 1.443 346 D HN 0.241 nan 8.370 nan 0.000 0.515 347 M N -0.727 118.698 119.600 -0.290 0.000 2.686 347 M HA 0.107 4.583 4.480 -0.007 0.000 0.246 347 M C -0.130 176.008 176.300 -0.270 0.000 1.096 347 M CA 0.929 56.116 55.300 -0.189 0.000 1.076 347 M CB -0.304 32.207 32.600 -0.149 0.000 1.504 347 M HN 0.281 nan 8.290 nan 0.000 0.524 348 H N 0.478 119.512 119.070 -0.061 0.000 2.740 348 H HA 0.473 5.025 4.556 -0.006 0.000 0.265 348 H C 0.733 175.951 175.328 -0.183 0.000 0.978 348 H CA 0.231 56.233 56.048 -0.078 0.000 1.198 348 H CB -0.030 29.692 29.762 -0.066 0.000 1.467 348 H HN 0.501 nan 8.280 nan 0.000 0.511 349 A N 1.410 124.077 122.820 -0.255 0.000 2.425 349 A HA 0.057 4.373 4.320 -0.007 0.000 0.242 349 A C 0.022 177.199 177.584 -0.679 0.000 1.077 349 A CA -0.263 51.457 52.037 -0.529 0.000 0.781 349 A CB 0.226 18.754 19.000 -0.787 0.000 1.020 349 A HN 0.102 nan 8.150 nan 0.000 0.494 350 D N 0.495 120.586 120.400 -0.514 0.000 2.336 350 D HA 0.286 4.922 4.640 -0.007 0.000 0.249 350 D C -0.509 175.489 176.300 -0.504 0.000 1.213 350 D CA 0.355 54.134 54.000 -0.368 0.000 0.870 350 D CB 0.104 40.793 40.800 -0.185 0.000 1.076 350 D HN 0.405 nan 8.370 nan 0.000 0.483 351 Y N 1.329 121.526 120.300 -0.171 0.000 2.524 351 Y HA 0.151 4.697 4.550 -0.006 0.000 0.266 351 Y C 1.086 176.858 175.900 -0.213 0.000 1.180 351 Y CA -0.384 57.522 58.100 -0.323 0.000 1.244 351 Y CB -0.074 37.933 38.460 -0.755 0.000 1.125 351 Y HN 0.173 nan 8.280 nan 0.000 0.524 352 T N 1.047 115.636 114.554 0.058 0.000 2.866 352 T HA 0.213 4.560 4.350 -0.007 0.000 0.293 352 T C 1.300 176.084 174.700 0.140 0.000 1.005 352 T CA 1.377 63.566 62.100 0.148 0.000 1.162 352 T CB 0.020 68.934 68.868 0.076 0.000 0.968 352 T HN 0.763 nan 8.240 nan 0.000 0.530 353 G N 2.901 111.807 108.800 0.177 0.000 2.203 353 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.263 353 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.263 353 G C 0.066 175.047 174.900 0.135 0.000 1.012 353 G CA 0.065 45.240 45.100 0.125 0.000 0.749 353 G HN 0.587 nan 8.290 nan 0.000 0.512 354 K N 0.225 120.748 120.400 0.204 0.000 2.221 354 K HA 0.667 4.983 4.320 -0.007 0.000 0.258 354 K C 0.847 177.570 176.600 0.205 0.000 0.944 354 K CA 0.270 56.663 56.287 0.176 0.000 0.823 354 K CB 1.497 34.099 32.500 0.170 0.000 1.113 354 K HN 1.401 nan 8.250 nan 0.000 0.431 355 G N 2.091 110.965 108.800 0.124 0.000 2.698 355 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.233 355 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.233 355 G C -0.549 174.393 174.900 0.070 0.000 1.352 355 G CA -0.723 44.432 45.100 0.090 0.000 0.879 355 G HN 0.517 nan 8.290 nan 0.000 0.567 356 I N 0.671 121.276 120.570 0.059 0.000 2.354 356 I HA 0.271 4.437 4.170 -0.007 0.000 0.292 356 I C -0.405 175.689 176.117 -0.038 0.000 0.989 356 I CA -0.446 60.862 61.300 0.014 0.000 1.188 356 I CB 1.783 39.787 38.000 0.006 0.000 1.342 356 I HN 0.470 nan 8.210 nan 0.000 0.457 357 D N 6.248 126.609 120.400 -0.066 0.000 2.517 357 D HA 0.088 4.725 4.640 -0.007 0.000 0.220 357 D C 1.030 177.288 176.300 -0.070 0.000 1.158 357 D CA 0.128 54.071 54.000 -0.096 0.000 0.992 357 D CB 0.622 41.364 40.800 -0.097 0.000 1.058 357 D HN 0.499 nan 8.370 nan 0.000 0.516 358 Q N 1.234 120.993 119.800 -0.069 0.000 2.061 358 Q HA -0.197 4.139 4.340 -0.007 0.000 0.204 358 Q C 1.788 177.728 176.000 -0.101 0.000 0.984 358 Q CA 1.008 56.743 55.803 -0.113 0.000 0.846 358 Q CB 0.081 28.726 28.738 -0.155 0.000 0.902 358 Q HN 0.427 nan 8.270 nan 0.000 0.421 359 L N 0.791 121.984 121.223 -0.050 0.000 1.989 359 L HA -0.203 4.133 4.340 -0.007 0.000 0.211 359 L C 2.222 179.085 176.870 -0.011 0.000 1.071 359 L CA 2.279 57.111 54.840 -0.014 0.000 0.749 359 L CB -0.848 41.272 42.059 0.101 0.000 0.890 359 L HN 0.156 nan 8.230 nan 0.000 0.431 360 A N -1.066 121.747 122.820 -0.013 0.000 1.877 360 A HA -0.220 4.097 4.320 -0.007 0.000 0.216 360 A C 2.177 179.739 177.584 -0.036 0.000 1.186 360 A CA 1.753 53.778 52.037 -0.020 0.000 0.620 360 A CB -0.695 18.294 19.000 -0.019 0.000 0.822 360 A HN 0.607 nan 8.150 nan 0.000 0.443 361 E N -0.504 119.666 120.200 -0.049 0.000 2.070 361 E HA -0.192 4.154 4.350 -0.007 0.000 0.197 361 E C 1.912 178.476 176.600 -0.059 0.000 1.004 361 E CA 1.352 57.718 56.400 -0.056 0.000 0.805 361 E CB -0.243 29.414 29.700 -0.072 0.000 0.744 361 E HN 0.532 nan 8.360 nan 0.000 0.451 362 I N 0.786 121.317 120.570 -0.065 0.000 2.286 362 I HA -0.183 3.983 4.170 -0.007 0.000 0.245 362 I C 2.421 178.497 176.117 -0.068 0.000 1.104 362 I CA 0.919 62.187 61.300 -0.053 0.000 1.397 362 I CB -0.832 37.149 38.000 -0.031 0.000 1.072 362 I HN 0.120 nan 8.210 nan 0.000 0.417 363 I N 0.960 121.482 120.570 -0.080 0.000 2.208 363 I HA -0.356 3.810 4.170 -0.007 0.000 0.245 363 I C 2.456 178.525 176.117 -0.079 0.000 1.097 363 I CA 1.567 62.803 61.300 -0.106 0.000 1.363 363 I CB -0.485 37.469 38.000 -0.075 0.000 1.051 363 I HN 0.367 nan 8.210 nan 0.000 0.413 364 N N 0.855 119.521 118.700 -0.057 0.000 2.188 364 N HA -0.219 4.517 4.740 -0.007 0.000 0.184 364 N C 2.149 177.630 175.510 -0.048 0.000 1.018 364 N CA 1.050 54.071 53.050 -0.047 0.000 0.858 364 N CB 0.033 38.498 38.487 -0.037 0.000 0.989 364 N HN 0.283 nan 8.380 nan 0.000 0.426 365 R N 0.660 121.130 120.500 -0.050 0.000 2.092 365 R HA 0.018 4.355 4.340 -0.007 0.000 0.231 365 R C 2.338 178.609 176.300 -0.049 0.000 1.119 365 R CA 0.600 56.673 56.100 -0.044 0.000 0.970 365 R CB -0.094 30.182 30.300 -0.040 0.000 0.864 365 R HN 0.273 nan 8.270 nan 0.000 0.440 366 I N 0.975 121.505 120.570 -0.065 0.000 2.194 366 I HA -0.342 3.824 4.170 -0.007 0.000 0.246 366 I C 2.146 178.222 176.117 -0.068 0.000 1.093 366 I CA 1.615 62.868 61.300 -0.079 0.000 1.355 366 I CB -0.189 37.727 38.000 -0.139 0.000 1.046 366 I HN 0.181 nan 8.210 nan 0.000 0.413 367 K N 0.161 120.523 120.400 -0.064 0.000 2.025 367 K HA -0.152 4.164 4.320 -0.007 0.000 0.207 367 K C 2.117 178.693 176.600 -0.041 0.000 1.049 367 K CA 2.120 58.377 56.287 -0.050 0.000 0.933 367 K CB -0.347 32.126 32.500 -0.045 0.000 0.714 367 K HN 0.478 nan 8.250 nan 0.000 0.438 368 T N -1.941 112.590 114.554 -0.038 0.000 3.035 368 T HA -0.008 4.338 4.350 -0.007 0.000 0.259 368 T C 0.821 175.503 174.700 -0.030 0.000 1.078 368 T CA 0.600 62.681 62.100 -0.031 0.000 1.132 368 T CB 0.081 68.932 68.868 -0.028 0.000 0.900 368 T HN -0.039 nan 8.240 nan 0.000 0.480 369 N N 1.478 120.158 118.700 -0.034 0.000 2.697 369 N HA 0.318 5.054 4.740 -0.007 0.000 0.253 369 N C -2.414 173.073 175.510 -0.039 0.000 1.604 369 N CA -1.964 51.067 53.050 -0.032 0.000 0.772 369 N CB 1.371 39.842 38.487 -0.026 0.000 1.267 369 N HN -0.018 nan 8.380 nan 0.000 0.510 370 P HA -0.068 nan 4.420 nan 0.000 0.219 370 P C 0.297 177.547 177.300 -0.084 0.000 1.146 370 P CA 1.058 64.117 63.100 -0.067 0.000 0.808 370 P CB 0.379 32.034 31.700 -0.075 0.000 0.779 371 N N 0.145 118.804 118.700 -0.069 0.000 2.383 371 N HA -0.024 4.713 4.740 -0.007 0.000 0.192 371 N C 0.208 175.700 175.510 -0.031 0.000 1.141 371 N CA 0.248 53.257 53.050 -0.068 0.000 0.851 371 N CB -0.523 37.934 38.487 -0.050 0.000 0.976 371 N HN 0.314 nan 8.380 nan 0.000 0.465 372 D N 0.230 120.617 120.400 -0.022 0.000 2.414 372 D HA 0.051 4.688 4.640 -0.007 0.000 0.242 372 D C 0.698 177.012 176.300 0.023 0.000 1.129 372 D CA 0.005 54.004 54.000 -0.002 0.000 0.885 372 D CB 0.840 41.635 40.800 -0.008 0.000 1.198 372 D HN -0.038 nan 8.370 nan 0.000 0.437 373 R N 2.295 122.816 120.500 0.035 0.000 2.466 373 R HA 0.196 4.532 4.340 -0.007 0.000 0.279 373 R C 0.264 176.597 176.300 0.056 0.000 0.976 373 R CA -0.028 56.112 56.100 0.066 0.000 1.081 373 R CB 0.408 30.750 30.300 0.070 0.000 1.215 373 R HN 0.267 nan 8.270 nan 0.000 0.546 374 R N 0.316 120.832 120.500 0.027 0.000 2.700 374 R HA 0.229 4.565 4.340 -0.007 0.000 0.399 374 R C -0.316 175.963 176.300 -0.035 0.000 1.115 374 R CA -0.074 56.026 56.100 -0.001 0.000 1.058 374 R CB 0.487 30.777 30.300 -0.016 0.000 1.389 374 R HN -0.005 nan 8.270 nan 0.000 0.582 375 L N 1.492 122.716 121.223 0.002 0.000 2.437 375 L HA 0.307 4.643 4.340 -0.007 0.000 0.243 375 L C -0.279 176.546 176.870 -0.075 0.000 1.346 375 L CA 0.265 55.117 54.840 0.019 0.000 1.233 375 L CB -0.372 41.770 42.059 0.139 0.000 1.436 375 L HN 0.160 nan 8.230 nan 0.000 0.416 376 I N 0.350 120.777 120.570 -0.238 0.000 2.474 376 I HA 0.385 4.551 4.170 -0.007 0.000 0.294 376 I C -0.417 175.309 176.117 -0.653 0.000 1.005 376 I CA -0.756 60.230 61.300 -0.523 0.000 1.113 376 I CB 2.597 40.277 38.000 -0.534 0.000 1.289 376 I HN -0.126 nan 8.210 nan 0.000 0.436 377 V N 5.292 124.574 119.914 -1.054 0.000 2.378 377 V HA 0.293 4.409 4.120 -0.007 0.000 0.288 377 V C -0.695 174.885 176.094 -0.857 0.000 1.016 377 V CA -0.558 61.130 62.300 -1.019 0.000 0.840 377 V CB 1.623 32.535 31.823 -1.517 0.000 0.994 377 V HN 0.836 nan 8.190 nan 0.000 0.431 378 C N 3.969 123.028 119.300 -0.401 0.000 2.319 378 C HA 0.568 5.024 4.460 -0.007 0.000 0.323 378 C C 1.401 176.561 174.990 0.283 0.000 1.277 378 C CA -0.101 58.873 59.018 -0.072 0.000 1.517 378 C CB 1.046 28.774 27.740 -0.021 0.000 2.206 378 C HN 0.947 nan 8.230 nan 0.000 0.486 379 S N 3.552 119.498 115.700 0.409 0.000 2.524 379 S HA 0.104 4.570 4.470 -0.007 0.000 0.215 379 S C 0.482 175.278 174.600 0.327 0.000 0.986 379 S CA -0.321 58.116 58.200 0.396 0.000 0.911 379 S CB 0.055 63.490 63.200 0.391 0.000 0.805 379 S HN 0.895 nan 8.310 nan 0.000 0.501 380 W N 4.625 126.064 121.300 0.232 0.000 1.606 380 W HA 0.251 4.907 4.660 -0.006 0.000 0.455 380 W C -0.262 176.377 176.519 0.200 0.000 0.711 380 W CA -0.516 56.930 57.345 0.170 0.000 1.876 380 W CB -0.503 29.059 29.460 0.169 0.000 1.776 380 W HN 0.107 nan 8.180 nan 0.000 0.229 381 N N 2.579 121.254 118.700 -0.042 0.000 2.448 381 N HA -0.012 4.724 4.740 -0.007 0.000 0.250 381 N C 0.921 176.244 175.510 -0.312 0.000 1.136 381 N CA 0.169 53.105 53.050 -0.191 0.000 0.953 381 N CB 0.935 39.021 38.487 -0.668 0.000 1.251 381 N HN 0.086 nan 8.380 nan 0.000 0.502 382 V N 2.746 122.557 119.914 -0.171 0.000 2.392 382 V HA -0.238 3.878 4.120 -0.007 0.000 0.249 382 V C 2.066 178.060 176.094 -0.166 0.000 1.059 382 V CA 1.777 63.960 62.300 -0.194 0.000 1.051 382 V CB -0.577 31.256 31.823 0.018 0.000 0.658 382 V HN 0.601 nan 8.190 nan 0.000 0.455 383 S N -0.339 115.287 115.700 -0.123 0.000 2.442 383 S HA -0.174 4.292 4.470 -0.007 0.000 0.236 383 S C 1.496 176.004 174.600 -0.155 0.000 1.007 383 S CA 1.359 59.494 58.200 -0.109 0.000 0.965 383 S CB -0.267 62.887 63.200 -0.077 0.000 0.773 383 S HN 0.617 nan 8.310 nan 0.000 0.504 384 D N 0.578 120.835 120.400 -0.238 0.000 2.379 384 D HA 0.238 4.875 4.640 -0.007 0.000 0.208 384 D C 1.610 177.747 176.300 -0.271 0.000 1.065 384 D CA -0.007 53.843 54.000 -0.250 0.000 0.848 384 D CB -0.049 40.573 40.800 -0.296 0.000 0.949 384 D HN 0.280 nan 8.370 nan 0.000 0.509 385 L N 0.545 121.583 121.223 -0.307 0.000 2.013 385 L HA -0.202 4.134 4.340 -0.007 0.000 0.212 385 L C 2.143 178.918 176.870 -0.158 0.000 1.073 385 L CA 1.326 55.968 54.840 -0.330 0.000 0.753 385 L CB -0.275 41.542 42.059 -0.402 0.000 0.890 385 L HN -0.059 nan 8.230 nan 0.000 0.432 386 K N 0.018 120.363 120.400 -0.091 0.000 2.362 386 K HA -0.138 4.178 4.320 -0.007 0.000 0.200 386 K C 1.733 178.407 176.600 0.124 0.000 1.046 386 K CA 0.916 57.208 56.287 0.008 0.000 0.952 386 K CB 0.043 32.533 32.500 -0.015 0.000 0.753 386 K HN 0.321 nan 8.250 nan 0.000 0.466 387 K N -0.104 120.302 120.400 0.010 0.000 2.444 387 K HA 0.130 4.446 4.320 -0.007 0.000 0.193 387 K C 0.324 176.777 176.600 -0.244 0.000 1.024 387 K CA 0.167 56.446 56.287 -0.015 0.000 1.077 387 K CB 0.286 32.691 32.500 -0.158 0.000 0.833 387 K HN 0.080 nan 8.250 nan 0.000 0.517 388 M N 0.224 119.697 119.600 -0.212 0.000 2.233 388 M HA 0.204 4.680 4.480 -0.007 0.000 0.355 388 M C 1.072 177.181 176.300 -0.318 0.000 1.191 388 M CA -0.338 54.765 55.300 -0.329 0.000 1.101 388 M CB 1.618 34.057 32.600 -0.269 0.000 1.592 388 M HN 0.030 nan 8.290 nan 0.000 0.461 389 A N 3.451 126.047 122.820 -0.374 0.000 1.972 389 A HA 0.060 4.376 4.320 -0.007 0.000 0.219 389 A C 0.548 178.277 177.584 0.241 0.000 1.169 389 A CA 1.343 53.290 52.037 -0.150 0.000 0.635 389 A CB 0.116 19.108 19.000 -0.013 0.000 0.810 389 A HN 0.635 nan 8.150 nan 0.000 0.446 390 L N -0.665 120.662 121.223 0.173 0.000 2.676 390 L HA 0.431 4.767 4.340 -0.007 0.000 0.262 390 L C -2.978 173.982 176.870 0.150 0.000 0.965 390 L CA -1.641 53.362 54.840 0.272 0.000 0.920 390 L CB 1.823 44.128 42.059 0.410 0.000 1.260 390 L HN -0.147 nan 8.230 nan 0.000 0.422 391 P HA 0.174 nan 4.420 nan 0.000 0.265 391 P C -2.516 174.871 177.300 0.146 0.000 1.187 391 P CA -0.609 62.502 63.100 0.019 0.000 0.766 391 P CB -0.178 31.571 31.700 0.081 0.000 0.820 392 P HA -0.040 nan 4.420 nan 0.000 0.262 392 P C 0.328 177.846 177.300 0.363 0.000 1.182 392 P CA 0.333 63.353 63.100 -0.133 0.000 0.761 392 P CB 0.172 31.734 31.700 -0.231 0.000 0.795 393 C N 1.640 121.221 119.300 0.468 0.000 2.544 393 C HA -0.046 4.410 4.460 -0.007 0.000 0.280 393 C C 1.212 176.490 174.990 0.480 0.000 1.295 393 C CA 0.505 59.799 59.018 0.459 0.000 1.702 393 C CB -1.900 26.130 27.740 0.483 0.000 2.090 393 C HN 0.683 nan 8.230 nan 0.000 0.493 394 H N 0.109 119.527 119.070 0.580 0.000 3.109 394 H HA 0.341 4.893 4.556 -0.007 0.000 0.266 394 H C 0.773 176.488 175.328 0.645 0.000 1.334 394 H CA -0.135 56.211 56.048 0.497 0.000 1.456 394 H CB -0.302 29.689 29.762 0.382 0.000 1.587 394 H HN 0.543 nan 8.280 nan 0.000 0.500 395 C N 1.538 121.175 119.300 0.562 0.000 2.906 395 C HA 0.440 4.896 4.460 -0.007 0.000 0.274 395 C C 0.014 175.375 174.990 0.619 0.000 1.257 395 C CA -0.826 58.528 59.018 0.560 0.000 1.695 395 C CB -1.568 26.480 27.740 0.514 0.000 1.958 395 C HN 0.736 nan 8.230 nan 0.000 0.619 396 F N 2.159 122.341 119.950 0.386 0.000 2.639 396 F HA 0.602 5.125 4.527 -0.006 0.000 0.326 396 F C -1.495 174.479 175.800 0.290 0.000 1.150 396 F CA -1.623 56.517 58.000 0.233 0.000 1.057 396 F CB 1.003 40.063 39.000 0.101 0.000 1.300 396 F HN 0.196 nan 8.300 nan 0.000 0.486 397 F N 3.109 122.945 119.950 -0.190 0.000 2.613 397 F HA 0.765 5.288 4.527 -0.007 0.000 0.314 397 F C -1.542 173.998 175.800 -0.433 0.000 1.075 397 F CA -0.983 56.890 58.000 -0.213 0.000 0.945 397 F CB 1.872 40.750 39.000 -0.203 0.000 1.310 397 F HN 0.595 nan 8.300 nan 0.000 0.467 398 Q N 2.017 121.705 119.800 -0.185 0.000 2.305 398 Q HA 0.521 4.857 4.340 -0.007 0.000 0.271 398 Q C -2.101 173.801 176.000 -0.163 0.000 1.046 398 Q CA -0.603 55.074 55.803 -0.211 0.000 0.798 398 Q CB 2.032 30.775 28.738 0.008 0.000 1.286 398 Q HN 0.697 nan 8.270 nan 0.000 0.435 399 F N 2.090 122.110 119.950 0.116 0.000 2.380 399 F HA 0.554 5.077 4.527 -0.006 0.000 0.319 399 F C -0.444 175.483 175.800 0.213 0.000 1.113 399 F CA -0.292 57.808 58.000 0.167 0.000 1.056 399 F CB 0.939 40.007 39.000 0.113 0.000 1.289 399 F HN 0.519 nan 8.300 nan 0.000 0.515 400 Y N 0.035 120.511 120.300 0.294 0.000 2.480 400 Y HA 0.615 5.161 4.550 -0.006 0.000 0.329 400 Y C -2.002 173.979 175.900 0.135 0.000 1.127 400 Y CA -1.085 57.114 58.100 0.164 0.000 1.037 400 Y CB 1.404 39.941 38.460 0.128 0.000 1.320 400 Y HN 0.332 nan 8.280 nan 0.000 0.446 401 V N 5.302 124.928 119.914 -0.480 0.000 2.487 401 V HA 0.786 4.902 4.120 -0.007 0.000 0.298 401 V C -0.923 174.834 176.094 -0.561 0.000 1.028 401 V CA -0.249 61.852 62.300 -0.331 0.000 0.860 401 V CB 1.524 33.237 31.823 -0.184 0.000 0.991 401 V HN 0.819 nan 8.190 nan 0.000 0.427 402 S N 1.727 117.284 115.700 -0.239 0.000 2.537 402 S HA 0.575 5.041 4.470 -0.007 0.000 0.270 402 S C -0.673 173.926 174.600 -0.002 0.000 1.142 402 S CA -0.669 57.459 58.200 -0.119 0.000 0.870 402 S CB 1.963 65.171 63.200 0.013 0.000 1.112 402 S HN 0.711 nan 8.310 nan 0.000 0.466 403 D N 1.410 121.810 120.400 -0.000 0.000 2.708 403 D HA -0.195 4.441 4.640 -0.007 0.000 0.236 403 D C 0.409 176.720 176.300 0.018 0.000 1.146 403 D CA 1.844 55.855 54.000 0.019 0.000 0.662 403 D CB -1.522 39.304 40.800 0.043 0.000 1.059 403 D HN 1.037 nan 8.370 nan 0.000 0.428 404 N N -1.098 117.602 118.700 -0.001 0.000 2.776 404 N HA -0.247 4.489 4.740 -0.007 0.000 0.250 404 N C -1.164 174.356 175.510 0.017 0.000 1.112 404 N CA 1.513 54.563 53.050 0.001 0.000 0.733 404 N CB -0.411 38.080 38.487 0.007 0.000 1.097 404 N HN 0.494 nan 8.380 nan 0.000 0.558 405 K N 0.120 120.538 120.400 0.030 0.000 2.397 405 K HA 0.455 4.771 4.320 -0.007 0.000 0.253 405 K C -0.979 175.671 176.600 0.083 0.000 0.932 405 K CA -0.949 55.375 56.287 0.062 0.000 0.795 405 K CB 1.875 34.428 32.500 0.087 0.000 1.159 405 K HN 0.080 nan 8.250 nan 0.000 0.424 406 L N 1.939 123.218 121.223 0.092 0.000 2.305 406 L HA 0.345 4.681 4.340 -0.007 0.000 0.281 406 L C -0.653 176.359 176.870 0.238 0.000 1.085 406 L CA 0.596 55.521 54.840 0.142 0.000 0.813 406 L CB 1.314 43.420 42.059 0.078 0.000 1.157 406 L HN 0.554 nan 8.230 nan 0.000 0.436 407 S N 2.986 118.891 115.700 0.341 0.000 2.689 407 S HA 0.704 5.170 4.470 -0.007 0.000 0.306 407 S C -1.372 173.492 174.600 0.440 0.000 1.104 407 S CA -0.599 57.814 58.200 0.354 0.000 0.973 407 S CB 1.724 65.110 63.200 0.309 0.000 1.121 407 S HN 0.822 nan 8.310 nan 0.000 0.523 408 C N 2.524 122.043 119.300 0.365 0.000 2.686 408 C HA 0.746 5.202 4.460 -0.007 0.000 0.318 408 C C -0.886 174.235 174.990 0.218 0.000 1.160 408 C CA -0.620 58.558 59.018 0.266 0.000 1.396 408 C CB 0.616 28.526 27.740 0.283 0.000 1.924 408 C HN 0.974 nan 8.230 nan 0.000 0.471 409 M N 7.357 127.023 119.600 0.109 0.000 2.311 409 M HA 0.611 5.087 4.480 -0.007 0.000 0.325 409 M C -0.994 175.380 176.300 0.124 0.000 1.061 409 M CA -0.341 54.995 55.300 0.060 0.000 0.957 409 M CB 1.541 34.168 32.600 0.046 0.000 1.646 409 M HN 0.806 nan 8.290 nan 0.000 0.434 410 M N 4.358 124.005 119.600 0.078 0.000 2.393 410 M HA 0.328 4.804 4.480 -0.007 0.000 0.316 410 M C -1.942 174.453 176.300 0.159 0.000 1.087 410 M CA -0.338 55.014 55.300 0.087 0.000 0.937 410 M CB 1.657 34.073 32.600 -0.306 0.000 1.668 410 M HN 0.935 nan 8.290 nan 0.000 0.438 411 H N 2.938 122.122 119.070 0.189 0.000 2.519 411 H HA 0.382 4.934 4.556 -0.006 0.000 0.316 411 H C -1.218 174.221 175.328 0.185 0.000 1.065 411 H CA -0.140 55.992 56.048 0.140 0.000 1.264 411 H CB 1.041 30.838 29.762 0.060 0.000 1.413 411 H HN 0.706 nan 8.280 nan 0.000 0.465 412 Q N 5.257 125.035 119.800 -0.036 0.000 2.394 412 Q HA 0.158 4.494 4.340 -0.007 0.000 0.259 412 Q C 0.914 176.931 176.000 0.028 0.000 1.021 412 Q CA -0.809 55.088 55.803 0.157 0.000 0.805 412 Q CB 0.681 29.586 28.738 0.279 0.000 1.226 412 Q HN 0.928 nan 8.270 nan 0.000 0.476 413 R N 1.169 121.785 120.500 0.192 0.000 2.152 413 R HA 0.036 4.372 4.340 -0.007 0.000 0.232 413 R C 0.286 176.695 176.300 0.182 0.000 1.117 413 R CA 0.754 56.956 56.100 0.171 0.000 0.981 413 R CB 0.230 30.598 30.300 0.114 0.000 0.870 413 R HN 0.270 nan 8.270 nan 0.000 0.451 414 S N -0.434 115.402 115.700 0.227 0.000 2.626 414 S HA 0.411 4.877 4.470 -0.007 0.000 0.275 414 S C -1.652 173.108 174.600 0.266 0.000 1.175 414 S CA -0.908 57.476 58.200 0.308 0.000 0.982 414 S CB 1.512 64.913 63.200 0.336 0.000 1.093 414 S HN 0.325 nan 8.310 nan 0.000 0.472 415 C N 3.973 123.339 119.300 0.111 0.000 2.455 415 C HA 0.468 4.924 4.460 -0.007 0.000 0.321 415 C C -0.327 174.421 174.990 -0.402 0.000 1.102 415 C CA -1.171 57.818 59.018 -0.048 0.000 1.413 415 C CB 0.264 27.977 27.740 -0.045 0.000 1.952 415 C HN 0.880 nan 8.230 nan 0.000 0.428 416 D N 2.537 122.851 120.400 -0.143 0.000 2.383 416 D HA 0.144 4.780 4.640 -0.007 0.000 0.245 416 D C 0.948 177.261 176.300 0.022 0.000 1.263 416 D CA -0.013 53.950 54.000 -0.062 0.000 0.936 416 D CB 0.547 41.515 40.800 0.280 0.000 1.053 416 D HN 0.563 nan 8.370 nan 0.000 0.507 417 L N 3.113 124.308 121.223 -0.046 0.000 2.083 417 L HA -0.060 4.276 4.340 -0.007 0.000 0.209 417 L C 2.421 179.409 176.870 0.196 0.000 1.083 417 L CA 1.386 56.261 54.840 0.058 0.000 0.752 417 L CB -0.207 41.800 42.059 -0.086 0.000 0.899 417 L HN 0.495 nan 8.230 nan 0.000 0.433 418 G N -0.476 108.442 108.800 0.196 0.000 2.404 418 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.215 418 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.215 418 G C 1.556 176.478 174.900 0.038 0.000 1.174 418 G CA 0.492 45.663 45.100 0.118 0.000 0.780 418 G HN 0.189 nan 8.290 nan 0.000 0.537 419 L N -0.441 120.821 121.223 0.066 0.000 2.356 419 L HA 0.250 4.586 4.340 -0.007 0.000 0.193 419 L C 3.031 179.856 176.870 -0.075 0.000 1.087 419 L CA 0.893 55.705 54.840 -0.047 0.000 0.817 419 L CB -0.322 41.699 42.059 -0.064 0.000 1.035 419 L HN 0.315 nan 8.230 nan 0.000 0.482 420 G N -0.675 108.125 108.800 -0.000 0.000 2.411 420 G HA2 -0.092 3.864 3.960 -0.007 0.000 0.213 420 G HA3 -0.092 3.864 3.960 -0.007 0.000 0.213 420 G C 1.552 176.550 174.900 0.163 0.000 1.166 420 G CA 0.456 45.574 45.100 0.030 0.000 0.802 420 G HN 0.080 nan 8.290 nan 0.000 0.533 421 V N 2.182 122.197 119.914 0.170 0.000 2.282 421 V HA -0.151 3.965 4.120 -0.007 0.000 0.249 421 V C 0.321 176.500 176.094 0.142 0.000 1.057 421 V CA 2.435 64.862 62.300 0.212 0.000 1.032 421 V CB -1.075 30.877 31.823 0.215 0.000 0.645 421 V HN 0.288 nan 8.190 nan 0.000 0.447 422 P HA -0.121 nan 4.420 nan 0.000 0.216 422 P C 1.584 178.883 177.300 -0.002 0.000 1.150 422 P CA 1.385 64.420 63.100 -0.109 0.000 0.837 422 P CB -0.098 31.541 31.700 -0.103 0.000 0.786 423 F N 0.319 120.208 119.950 -0.103 0.000 2.051 423 F HA -0.177 4.346 4.527 -0.007 0.000 0.296 423 F C 2.056 177.804 175.800 -0.086 0.000 1.122 423 F CA 1.654 59.599 58.000 -0.092 0.000 1.201 423 F CB -1.672 37.299 39.000 -0.047 0.000 0.978 423 F HN -0.076 nan 8.300 nan 0.000 0.472 424 N N 0.384 119.200 118.700 0.194 0.000 2.060 424 N HA -0.245 4.491 4.740 -0.007 0.000 0.195 424 N C 1.893 177.400 175.510 -0.004 0.000 1.028 424 N CA 1.864 54.984 53.050 0.117 0.000 0.861 424 N CB -0.432 38.194 38.487 0.232 0.000 1.029 424 N HN 0.200 nan 8.380 nan 0.000 0.428 425 I N 0.834 121.414 120.570 0.016 0.000 2.127 425 I HA -0.286 3.880 4.170 -0.007 0.000 0.241 425 I C 2.464 178.307 176.117 -0.457 0.000 1.075 425 I CA 1.179 62.403 61.300 -0.127 0.000 1.334 425 I CB -0.391 37.452 38.000 -0.261 0.000 1.040 425 I HN 0.214 nan 8.210 nan 0.000 0.405 426 A N -0.524 122.018 122.820 -0.464 0.000 1.930 426 A HA -0.207 4.109 4.320 -0.007 0.000 0.217 426 A C 2.473 179.876 177.584 -0.301 0.000 1.175 426 A CA 2.009 53.722 52.037 -0.541 0.000 0.627 426 A CB -0.758 17.953 19.000 -0.480 0.000 0.815 426 A HN 0.391 nan 8.150 nan 0.000 0.443 427 S N -1.642 113.884 115.700 -0.291 0.000 2.356 427 S HA -0.182 4.285 4.470 -0.007 0.000 0.223 427 S C 1.881 176.182 174.600 -0.497 0.000 1.032 427 S CA 1.655 59.666 58.200 -0.314 0.000 1.005 427 S CB -0.503 62.544 63.200 -0.255 0.000 0.867 427 S HN 0.615 nan 8.310 nan 0.000 0.449 428 Y N 1.592 121.529 120.300 -0.604 0.000 2.373 428 Y HA 0.080 4.626 4.550 -0.006 0.000 0.293 428 Y C 2.916 178.354 175.900 -0.769 0.000 1.129 428 Y CA 1.071 58.669 58.100 -0.836 0.000 1.226 428 Y CB -0.338 37.306 38.460 -1.362 0.000 1.000 428 Y HN 0.247 nan 8.280 nan 0.000 0.549 429 S N 0.149 115.494 115.700 -0.591 0.000 2.368 429 S HA -0.169 4.297 4.470 -0.007 0.000 0.225 429 S C 2.026 176.570 174.600 -0.093 0.000 1.030 429 S CA 1.408 59.443 58.200 -0.275 0.000 0.999 429 S CB -0.419 62.615 63.200 -0.276 0.000 0.844 429 S HN 0.375 nan 8.310 nan 0.000 0.459 430 I N 0.934 121.445 120.570 -0.099 0.000 2.202 430 I HA -0.162 4.004 4.170 -0.007 0.000 0.242 430 I C 2.315 178.289 176.117 -0.238 0.000 1.091 430 I CA 0.749 61.931 61.300 -0.195 0.000 1.368 430 I CB -0.331 37.519 38.000 -0.251 0.000 1.058 430 I HN 0.229 nan 8.210 nan 0.000 0.410 431 L N 0.561 121.636 121.223 -0.246 0.000 2.012 431 L HA -0.224 4.112 4.340 -0.007 0.000 0.210 431 L C 2.494 179.335 176.870 -0.050 0.000 1.073 431 L CA 2.191 56.923 54.840 -0.181 0.000 0.748 431 L CB -0.968 40.911 42.059 -0.300 0.000 0.891 431 L HN 0.181 nan 8.230 nan 0.000 0.431 432 T N -0.168 114.393 114.554 0.011 0.000 2.746 432 T HA -0.164 4.182 4.350 -0.007 0.000 0.267 432 T C 1.898 176.612 174.700 0.024 0.000 1.039 432 T CA 1.375 63.566 62.100 0.152 0.000 1.142 432 T CB -0.588 68.405 68.868 0.209 0.000 0.866 432 T HN 0.533 nan 8.240 nan 0.000 0.444 433 A N 1.183 123.977 122.820 -0.044 0.000 1.933 433 A HA -0.046 4.270 4.320 -0.007 0.000 0.218 433 A C 2.325 179.842 177.584 -0.112 0.000 1.175 433 A CA 1.460 53.452 52.037 -0.074 0.000 0.628 433 A CB -0.654 18.275 19.000 -0.118 0.000 0.814 433 A HN 0.462 nan 8.150 nan 0.000 0.444 434 M N -0.866 118.615 119.600 -0.199 0.000 2.099 434 M HA -0.121 4.355 4.480 -0.007 0.000 0.262 434 M C 2.118 178.419 176.300 0.001 0.000 1.067 434 M CA 1.471 56.644 55.300 -0.213 0.000 1.124 434 M CB -0.462 31.909 32.600 -0.382 0.000 1.353 434 M HN 0.238 nan 8.290 nan 0.000 0.410 435 V N 0.568 120.444 119.914 -0.062 0.000 2.332 435 V HA -0.275 3.841 4.120 -0.007 0.000 0.248 435 V C 2.653 178.676 176.094 -0.119 0.000 1.055 435 V CA 2.026 64.243 62.300 -0.138 0.000 1.038 435 V CB -1.403 30.188 31.823 -0.387 0.000 0.651 435 V HN 0.533 nan 8.190 nan 0.000 0.450 436 A N -0.513 122.259 122.820 -0.079 0.000 1.908 436 A HA -0.343 3.973 4.320 -0.007 0.000 0.218 436 A C 2.287 179.866 177.584 -0.010 0.000 1.181 436 A CA 2.354 54.367 52.037 -0.040 0.000 0.627 436 A CB -0.574 18.424 19.000 -0.002 0.000 0.818 436 A HN 0.639 nan 8.150 nan 0.000 0.445 437 Q N 0.092 119.907 119.800 0.025 0.000 2.046 437 Q HA -0.127 4.209 4.340 -0.007 0.000 0.200 437 Q C 1.917 177.946 176.000 0.049 0.000 0.975 437 Q CA 2.408 58.248 55.803 0.061 0.000 0.836 437 Q CB -0.361 28.462 28.738 0.142 0.000 0.896 437 Q HN 0.671 nan 8.270 nan 0.000 0.428 438 V N -1.854 118.095 119.914 0.059 0.000 2.913 438 V HA -0.107 4.009 4.120 -0.007 0.000 0.260 438 V C 1.693 177.777 176.094 -0.017 0.000 1.098 438 V CA 1.248 63.559 62.300 0.019 0.000 1.121 438 V CB -0.617 31.223 31.823 0.027 0.000 0.714 438 V HN 0.461 nan 8.190 nan 0.000 0.487 439 C N 1.466 120.748 119.300 -0.031 0.000 2.754 439 C HA 0.652 5.108 4.460 -0.007 0.000 0.276 439 C C 1.989 176.961 174.990 -0.031 0.000 1.264 439 C CA 0.021 59.012 59.018 -0.046 0.000 1.700 439 C CB -1.182 26.511 27.740 -0.079 0.000 1.885 439 C HN 0.966 nan 8.230 nan 0.000 0.607 440 G N 1.358 110.148 108.800 -0.016 0.000 2.225 440 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.267 440 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.267 440 G C -0.109 174.787 174.900 -0.007 0.000 1.024 440 G CA 0.172 45.267 45.100 -0.009 0.000 0.784 440 G HN 0.567 nan 8.290 nan 0.000 0.507 441 L N -0.147 121.070 121.223 -0.009 0.000 2.344 441 L HA 0.713 5.049 4.340 -0.007 0.000 0.272 441 L C 1.473 178.350 176.870 0.011 0.000 1.035 441 L CA -0.560 54.278 54.840 -0.004 0.000 0.807 441 L CB 1.363 43.413 42.059 -0.015 0.000 1.237 441 L HN 0.206 nan 8.230 nan 0.000 0.442 442 G N 1.297 110.109 108.800 0.021 0.000 2.611 442 G HA2 0.438 4.394 3.960 -0.007 0.000 0.273 442 G HA3 0.438 4.394 3.960 -0.007 0.000 0.273 442 G C -0.628 174.300 174.900 0.047 0.000 1.305 442 G CA -0.623 44.497 45.100 0.034 0.000 1.010 442 G HN 0.393 nan 8.290 nan 0.000 0.509 443 L N 0.635 121.893 121.223 0.059 0.000 2.296 443 L HA 0.510 4.846 4.340 -0.007 0.000 0.286 443 L C 1.134 178.065 176.870 0.101 0.000 1.023 443 L CA -0.475 54.413 54.840 0.079 0.000 0.812 443 L CB 1.677 43.778 42.059 0.070 0.000 1.223 443 L HN 0.726 nan 8.230 nan 0.000 0.421 444 G N 2.615 111.495 108.800 0.132 0.000 3.434 444 G HA2 0.359 4.315 3.960 -0.007 0.000 0.192 444 G HA3 0.359 4.315 3.960 -0.007 0.000 0.192 444 G C -0.475 174.521 174.900 0.160 0.000 1.704 444 G CA -0.176 45.013 45.100 0.148 0.000 0.936 444 G HN 0.540 nan 8.290 nan 0.000 0.623 445 E N -1.026 119.284 120.200 0.183 0.000 2.277 445 E HA 0.461 4.807 4.350 -0.007 0.000 0.266 445 E C -1.813 174.953 176.600 0.277 0.000 0.901 445 E CA -0.715 55.799 56.400 0.190 0.000 0.782 445 E CB 2.801 32.566 29.700 0.107 0.000 1.228 445 E HN 0.185 nan 8.360 nan 0.000 0.424 446 F N 2.482 122.531 119.950 0.165 0.000 2.415 446 F HA 0.408 4.931 4.527 -0.006 0.000 0.348 446 F C -1.198 174.717 175.800 0.192 0.000 1.119 446 F CA -0.850 57.252 58.000 0.170 0.000 1.069 446 F CB 0.850 39.947 39.000 0.161 0.000 1.124 446 F HN 0.107 nan 8.300 nan 0.000 0.472 447 V N 6.752 126.355 119.914 -0.519 0.000 2.378 447 V HA 0.258 4.374 4.120 -0.007 0.000 0.288 447 V C -0.827 174.849 176.094 -0.697 0.000 1.016 447 V CA -0.674 61.339 62.300 -0.477 0.000 0.840 447 V CB 1.229 32.929 31.823 -0.205 0.000 0.994 447 V HN 0.829 nan 8.190 nan 0.000 0.431 448 H N 4.937 123.582 119.070 -0.708 0.000 2.638 448 H HA 0.448 5.000 4.556 -0.006 0.000 0.317 448 H C -0.510 174.685 175.328 -0.222 0.000 1.006 448 H CA -0.888 54.861 56.048 -0.498 0.000 1.222 448 H CB 0.802 30.372 29.762 -0.320 0.000 1.419 448 H HN 0.642 nan 8.280 nan 0.000 0.489 449 N N 5.993 124.719 118.700 0.042 0.000 2.434 449 N HA 0.181 4.917 4.740 -0.007 0.000 0.272 449 N C -0.711 174.712 175.510 -0.145 0.000 1.040 449 N CA -0.343 52.651 53.050 -0.093 0.000 0.956 449 N CB 1.707 40.114 38.487 -0.133 0.000 1.108 449 N HN 0.519 nan 8.380 nan 0.000 0.481 450 L N 1.612 122.722 121.223 -0.188 0.000 2.272 450 L HA 0.492 4.828 4.340 -0.007 0.000 0.289 450 L C 1.153 177.857 176.870 -0.276 0.000 1.032 450 L CA -0.543 54.194 54.840 -0.173 0.000 0.810 450 L CB 1.433 43.450 42.059 -0.070 0.000 1.205 450 L HN 0.538 nan 8.230 nan 0.000 0.422 451 A N 2.836 125.472 122.820 -0.308 0.000 2.536 451 A HA 0.011 4.327 4.320 -0.007 0.000 0.219 451 A C 0.558 178.086 177.584 -0.094 0.000 1.926 451 A CA 0.255 52.038 52.037 -0.424 0.000 0.710 451 A CB -0.117 18.767 19.000 -0.193 0.000 1.364 451 A HN 0.687 nan 8.150 nan 0.000 0.522 452 D N 1.013 121.534 120.400 0.200 0.000 2.374 452 D HA 0.472 5.108 4.640 -0.007 0.000 0.240 452 D C -0.569 175.908 176.300 0.294 0.000 1.229 452 D CA 0.222 54.428 54.000 0.344 0.000 0.895 452 D CB 0.500 41.498 40.800 0.330 0.000 1.046 452 D HN 0.398 nan 8.370 nan 0.000 0.498 453 A N 5.428 128.392 122.820 0.240 0.000 2.260 453 A HA 0.563 4.879 4.320 -0.007 0.000 0.314 453 A C -0.408 177.239 177.584 0.105 0.000 1.257 453 A CA -0.622 51.468 52.037 0.089 0.000 0.871 453 A CB 0.645 19.705 19.000 0.100 0.000 1.166 453 A HN 0.743 nan 8.150 nan 0.000 0.522 454 H N 0.397 119.460 119.070 -0.011 0.000 2.980 454 H HA 0.676 5.228 4.556 -0.007 0.000 0.367 454 H C -1.876 173.384 175.328 -0.113 0.000 1.206 454 H CA -1.180 54.821 56.048 -0.079 0.000 1.126 454 H CB 1.318 30.969 29.762 -0.185 0.000 1.838 454 H HN 0.411 nan 8.280 nan 0.000 0.552 455 I N 2.429 123.016 120.570 0.028 0.000 2.410 455 I HA 0.162 4.328 4.170 -0.007 0.000 0.286 455 I C -0.691 175.442 176.117 0.027 0.000 1.009 455 I CA -0.775 60.554 61.300 0.048 0.000 1.111 455 I CB 1.010 39.049 38.000 0.064 0.000 1.262 455 I HN 0.399 nan 8.210 nan 0.000 0.443 456 Y N 4.635 124.945 120.300 0.015 0.000 2.578 456 Y HA -0.030 4.517 4.550 -0.006 0.000 0.339 456 Y C 1.689 177.543 175.900 -0.078 0.000 1.231 456 Y CA -0.006 58.008 58.100 -0.143 0.000 1.461 456 Y CB 0.658 38.852 38.460 -0.443 0.000 1.323 456 Y HN 0.490 nan 8.280 nan 0.000 0.590 457 V N -0.893 119.088 119.914 0.111 0.000 2.469 457 V HA -0.267 3.849 4.120 -0.007 0.000 0.251 457 V C 1.357 177.523 176.094 0.121 0.000 1.064 457 V CA 2.085 64.462 62.300 0.129 0.000 1.066 457 V CB -0.519 31.340 31.823 0.061 0.000 0.667 457 V HN 0.908 nan 8.190 nan 0.000 0.461 458 D N -0.998 119.442 120.400 0.068 0.000 2.336 458 D HA -0.092 4.545 4.640 -0.007 0.000 0.229 458 D C 1.474 177.911 176.300 0.229 0.000 1.061 458 D CA 0.777 54.836 54.000 0.098 0.000 0.875 458 D CB -0.857 39.976 40.800 0.055 0.000 0.904 458 D HN 0.747 nan 8.370 nan 0.000 0.525 459 H N -0.792 118.345 119.070 0.111 0.000 2.705 459 H HA 0.179 4.731 4.556 -0.007 0.000 0.269 459 H C 1.855 177.206 175.328 0.038 0.000 0.998 459 H CA -0.296 55.800 56.048 0.080 0.000 1.193 459 H CB 1.169 30.999 29.762 0.113 0.000 1.485 459 H HN -0.056 nan 8.280 nan 0.000 0.521 460 V N 1.316 121.322 119.914 0.153 0.000 2.252 460 V HA -0.296 3.820 4.120 -0.007 0.000 0.249 460 V C 1.759 177.854 176.094 0.002 0.000 1.056 460 V CA 2.136 64.454 62.300 0.031 0.000 1.022 460 V CB -0.238 31.602 31.823 0.028 0.000 0.641 460 V HN 0.461 nan 8.190 nan 0.000 0.445 461 D N 0.136 120.562 120.400 0.042 0.000 2.097 461 D HA -0.133 4.503 4.640 -0.007 0.000 0.195 461 D C 2.237 178.549 176.300 0.019 0.000 0.989 461 D CA 1.679 55.699 54.000 0.033 0.000 0.827 461 D CB -0.616 40.210 40.800 0.043 0.000 0.966 461 D HN 0.412 nan 8.370 nan 0.000 0.456 462 A N 0.833 123.669 122.820 0.027 0.000 1.870 462 A HA -0.249 4.067 4.320 -0.007 0.000 0.219 462 A C 2.516 180.091 177.584 -0.015 0.000 1.224 462 A CA 3.269 55.307 52.037 0.002 0.000 0.650 462 A CB -1.225 17.764 19.000 -0.018 0.000 0.836 462 A HN 0.264 nan 8.150 nan 0.000 0.454 463 V N -3.019 116.883 119.914 -0.021 0.000 2.667 463 V HA -0.119 3.997 4.120 -0.007 0.000 0.252 463 V C 2.123 178.168 176.094 -0.081 0.000 1.065 463 V CA 2.609 64.877 62.300 -0.054 0.000 1.083 463 V CB -1.661 30.120 31.823 -0.070 0.000 0.692 463 V HN 0.458 nan 8.190 nan 0.000 0.468 464 T N 0.942 115.450 114.554 -0.077 0.000 2.674 464 T HA -0.174 4.172 4.350 -0.007 0.000 0.265 464 T C 1.951 176.648 174.700 -0.004 0.000 1.039 464 T CA 2.513 64.595 62.100 -0.031 0.000 1.150 464 T CB -0.662 68.223 68.868 0.029 0.000 0.864 464 T HN 0.653 nan 8.240 nan 0.000 0.427 465 T N 1.757 116.306 114.554 -0.009 0.000 2.665 465 T HA -0.189 4.157 4.350 -0.007 0.000 0.268 465 T C 2.065 176.736 174.700 -0.049 0.000 1.035 465 T CA 1.634 63.723 62.100 -0.018 0.000 1.151 465 T CB -0.338 68.524 68.868 -0.011 0.000 0.862 465 T HN 0.452 nan 8.240 nan 0.000 0.438 466 Q N 0.590 120.358 119.800 -0.053 0.000 2.050 466 Q HA -0.096 4.240 4.340 -0.007 0.000 0.202 466 Q C 2.350 178.289 176.000 -0.102 0.000 0.980 466 Q CA 1.520 57.277 55.803 -0.077 0.000 0.840 466 Q CB -0.335 28.385 28.738 -0.029 0.000 0.898 466 Q HN 0.786 nan 8.270 nan 0.000 0.424 467 I N -2.506 118.019 120.570 -0.075 0.000 2.916 467 I HA 0.043 4.209 4.170 -0.007 0.000 0.267 467 I C 1.788 177.872 176.117 -0.054 0.000 1.263 467 I CA 1.011 62.270 61.300 -0.067 0.000 1.471 467 I CB -0.254 37.714 38.000 -0.054 0.000 1.089 467 I HN 0.068 nan 8.210 nan 0.000 0.468 468 A N 1.222 124.005 122.820 -0.061 0.000 2.169 468 A HA 0.172 4.488 4.320 -0.007 0.000 0.212 468 A C 1.299 178.821 177.584 -0.105 0.000 1.153 468 A CA -0.044 51.961 52.037 -0.054 0.000 0.756 468 A CB -0.274 18.707 19.000 -0.032 0.000 0.813 468 A HN 0.417 nan 8.150 nan 0.000 0.471 469 R N 0.774 121.150 120.500 -0.207 0.000 2.298 469 R HA 0.304 4.640 4.340 -0.007 0.000 0.310 469 R C -0.572 175.527 176.300 -0.336 0.000 1.068 469 R CA -0.444 55.415 56.100 -0.401 0.000 0.957 469 R CB 0.629 30.430 30.300 -0.832 0.000 1.003 469 R HN 0.224 nan 8.270 nan 0.000 0.454 470 I N 5.550 125.999 120.570 -0.202 0.000 2.517 470 I HA 0.089 4.255 4.170 -0.007 0.000 0.285 470 I C -1.914 174.057 176.117 -0.243 0.000 1.106 470 I CA -2.464 58.736 61.300 -0.168 0.000 1.402 470 I CB 0.264 38.200 38.000 -0.106 0.000 1.399 470 I HN 0.259 nan 8.210 nan 0.000 0.535 471 P HA 0.071 nan 4.420 nan 0.000 0.268 471 P C -0.172 176.886 177.300 -0.403 0.000 1.205 471 P CA 0.273 63.045 63.100 -0.547 0.000 0.771 471 P CB 0.358 31.359 31.700 -1.165 0.000 0.858 472 H N 2.289 121.297 119.070 -0.104 0.000 2.508 472 H HA 0.255 4.807 4.556 -0.006 0.000 0.358 472 H C -1.965 173.399 175.328 0.059 0.000 1.212 472 H CA -1.872 54.152 56.048 -0.041 0.000 1.356 472 H CB -0.326 29.394 29.762 -0.070 0.000 1.525 472 H HN 0.227 nan 8.280 nan 0.000 0.578 473 P HA -0.086 nan 4.420 nan 0.000 0.266 473 P C -0.013 177.376 177.300 0.149 0.000 1.195 473 P CA 0.282 63.400 63.100 0.030 0.000 0.768 473 P CB 0.139 31.814 31.700 -0.041 0.000 0.838 474 F N 4.428 124.397 119.950 0.031 0.000 2.586 474 F HA 0.100 4.624 4.527 -0.006 0.000 0.335 474 F C -1.199 174.634 175.800 0.056 0.000 1.210 474 F CA -1.492 56.545 58.000 0.063 0.000 1.359 474 F CB -0.996 37.978 39.000 -0.044 0.000 1.142 474 F HN 0.317 nan 8.300 nan 0.000 0.606 475 P HA 0.269 nan 4.420 nan 0.000 0.289 475 P C -1.152 176.239 177.300 0.153 0.000 1.299 475 P CA -0.479 62.757 63.100 0.226 0.000 0.766 475 P CB 1.001 32.858 31.700 0.263 0.000 1.226 476 R N -0.885 119.665 120.500 0.083 0.000 2.854 476 R HA 0.783 5.119 4.340 -0.007 0.000 0.271 476 R C -1.236 175.023 176.300 -0.068 0.000 0.994 476 R CA -1.169 54.953 56.100 0.035 0.000 0.945 476 R CB 0.767 31.070 30.300 0.005 0.000 1.194 476 R HN 0.290 nan 8.270 nan 0.000 0.476 477 L N 0.861 122.009 121.223 -0.125 0.000 2.329 477 L HA 0.558 4.894 4.340 -0.007 0.000 0.279 477 L C -0.785 175.979 176.870 -0.178 0.000 1.014 477 L CA -0.524 54.139 54.840 -0.294 0.000 0.814 477 L CB 1.644 43.423 42.059 -0.467 0.000 1.257 477 L HN 0.716 nan 8.230 nan 0.000 0.424 478 R N 5.018 125.413 120.500 -0.176 0.000 2.476 478 R HA 0.600 4.936 4.340 -0.007 0.000 0.305 478 R C -1.614 174.623 176.300 -0.105 0.000 0.965 478 R CA -0.667 55.370 56.100 -0.104 0.000 0.867 478 R CB 1.211 31.476 30.300 -0.058 0.000 1.176 478 R HN 0.725 nan 8.270 nan 0.000 0.447 479 L N 2.709 123.894 121.223 -0.064 0.000 2.343 479 L HA 0.312 4.648 4.340 -0.007 0.000 0.275 479 L C 0.414 177.325 176.870 0.067 0.000 1.056 479 L CA -1.002 53.841 54.840 0.006 0.000 0.804 479 L CB 1.150 43.233 42.059 0.040 0.000 1.203 479 L HN 0.567 nan 8.230 nan 0.000 0.440 480 N N 4.554 123.318 118.700 0.107 0.000 2.417 480 N HA -0.018 4.718 4.740 -0.007 0.000 0.272 480 N C -1.537 174.012 175.510 0.066 0.000 1.304 480 N CA -1.231 51.860 53.050 0.068 0.000 0.906 480 N CB 0.737 39.255 38.487 0.053 0.000 1.135 480 N HN 0.339 nan 8.380 nan 0.000 0.483 481 P HA -0.066 nan 4.420 nan 0.000 0.226 481 P C -0.024 177.274 177.300 -0.004 0.000 1.153 481 P CA 0.805 63.921 63.100 0.026 0.000 0.777 481 P CB 0.474 32.184 31.700 0.018 0.000 0.794 482 D N -0.332 120.053 120.400 -0.025 0.000 2.277 482 D HA 0.011 4.647 4.640 -0.007 0.000 0.208 482 D C 0.976 177.212 176.300 -0.106 0.000 0.962 482 D CA 0.410 54.378 54.000 -0.053 0.000 0.865 482 D CB -0.141 40.630 40.800 -0.047 0.000 0.939 482 D HN 0.152 nan 8.370 nan 0.000 0.510 483 I N 1.722 122.189 120.570 -0.171 0.000 2.517 483 I HA 0.010 4.176 4.170 -0.007 0.000 0.285 483 I C 1.520 177.457 176.117 -0.299 0.000 1.106 483 I CA 0.437 61.522 61.300 -0.358 0.000 1.402 483 I CB 0.596 38.110 38.000 -0.810 0.000 1.399 483 I HN -0.102 nan 8.210 nan 0.000 0.535 484 R N 3.836 124.193 120.500 -0.238 0.000 2.335 484 R HA 0.182 4.518 4.340 -0.007 0.000 0.210 484 R C 0.318 176.540 176.300 -0.129 0.000 0.892 484 R CA -0.002 56.014 56.100 -0.141 0.000 1.048 484 R CB 0.490 30.732 30.300 -0.096 0.000 1.067 484 R HN 0.586 nan 8.270 nan 0.000 0.524 485 N N 0.700 119.286 118.700 -0.189 0.000 2.310 485 N HA 0.128 4.864 4.740 -0.007 0.000 0.292 485 N C 0.299 175.728 175.510 -0.134 0.000 1.049 485 N CA -0.221 52.758 53.050 -0.117 0.000 0.849 485 N CB 2.346 40.781 38.487 -0.087 0.000 1.532 485 N HN -0.100 nan 8.380 nan 0.000 0.479 486 I N 3.032 123.621 120.570 0.032 0.000 2.335 486 I HA -0.208 3.958 4.170 -0.007 0.000 0.251 486 I C 1.561 177.794 176.117 0.193 0.000 1.129 486 I CA 1.597 63.030 61.300 0.222 0.000 1.402 486 I CB 0.299 38.428 38.000 0.215 0.000 1.069 486 I HN 0.627 nan 8.210 nan 0.000 0.424 487 E N 0.108 120.356 120.200 0.080 0.000 2.347 487 E HA -0.180 4.166 4.350 -0.007 0.000 0.196 487 E C 1.130 177.746 176.600 0.027 0.000 1.008 487 E CA 0.853 57.295 56.400 0.071 0.000 0.852 487 E CB -0.067 29.663 29.700 0.050 0.000 0.783 487 E HN 0.594 nan 8.360 nan 0.000 0.505 488 D N 0.136 120.493 120.400 -0.071 0.000 2.323 488 D HA -0.027 4.609 4.640 -0.007 0.000 0.209 488 D C 0.079 176.303 176.300 -0.126 0.000 0.973 488 D CA 0.282 54.205 54.000 -0.128 0.000 0.874 488 D CB -0.061 40.618 40.800 -0.202 0.000 0.930 488 D HN 0.030 nan 8.370 nan 0.000 0.521 489 F N 2.044 121.989 119.950 -0.008 0.000 2.602 489 F HA 0.037 4.560 4.527 -0.006 0.000 0.385 489 F C 1.706 177.494 175.800 -0.019 0.000 1.063 489 F CA 0.010 57.998 58.000 -0.021 0.000 1.233 489 F CB 0.230 39.213 39.000 -0.028 0.000 1.067 489 F HN -0.240 nan 8.300 nan 0.000 0.564 490 T N 0.902 115.547 114.554 0.151 0.000 2.938 490 T HA 0.382 4.728 4.350 -0.007 0.000 0.285 490 T C 1.130 175.864 174.700 0.057 0.000 1.028 490 T CA -0.804 61.343 62.100 0.079 0.000 1.005 490 T CB 1.215 70.104 68.868 0.035 0.000 1.157 490 T HN 0.595 nan 8.240 nan 0.000 0.550 491 I N 0.236 120.813 120.570 0.011 0.000 2.361 491 I HA -0.146 4.020 4.170 -0.007 0.000 0.251 491 I C 1.229 177.326 176.117 -0.033 0.000 1.133 491 I CA 1.665 62.948 61.300 -0.028 0.000 1.413 491 I CB -0.140 37.833 38.000 -0.044 0.000 1.073 491 I HN 0.584 nan 8.210 nan 0.000 0.424 492 D N 0.710 121.102 120.400 -0.013 0.000 2.348 492 D HA -0.117 4.519 4.640 -0.007 0.000 0.216 492 D C 1.171 177.470 176.300 -0.001 0.000 0.970 492 D CA 0.722 54.713 54.000 -0.016 0.000 0.889 492 D CB -0.260 40.533 40.800 -0.011 0.000 0.912 492 D HN 0.473 nan 8.370 nan 0.000 0.524 493 D N 0.118 120.540 120.400 0.037 0.000 2.340 493 D HA 0.080 4.717 4.640 -0.007 0.000 0.220 493 D C 0.498 176.829 176.300 0.051 0.000 1.039 493 D CA 0.198 54.254 54.000 0.093 0.000 0.866 493 D CB 1.011 41.953 40.800 0.235 0.000 0.913 493 D HN 0.291 nan 8.370 nan 0.000 0.523 494 I N 1.290 121.830 120.570 -0.050 0.000 2.521 494 I HA 0.166 4.332 4.170 -0.007 0.000 0.277 494 I C -0.897 175.104 176.117 -0.194 0.000 1.054 494 I CA -0.573 60.627 61.300 -0.167 0.000 1.117 494 I CB 2.199 40.065 38.000 -0.224 0.000 1.217 494 I HN -0.411 nan 8.210 nan 0.000 0.469 495 V N 6.647 126.442 119.914 -0.198 0.000 2.409 495 V HA 0.375 4.492 4.120 -0.007 0.000 0.291 495 V C 0.034 175.983 176.094 -0.241 0.000 1.020 495 V CA -0.766 61.428 62.300 -0.177 0.000 0.848 495 V CB 2.251 34.011 31.823 -0.106 0.000 0.990 495 V HN 0.320 nan 8.190 nan 0.000 0.430 496 V N 5.159 124.918 119.914 -0.257 0.000 2.364 496 V HA 0.404 4.520 4.120 -0.007 0.000 0.272 496 V C 0.184 176.210 176.094 -0.113 0.000 1.036 496 V CA -0.418 61.726 62.300 -0.261 0.000 0.880 496 V CB 1.246 32.868 31.823 -0.336 0.000 0.991 496 V HN 0.819 nan 8.190 nan 0.000 0.460 497 E N 3.009 123.168 120.200 -0.069 0.000 2.212 497 E HA 0.329 4.676 4.350 -0.007 0.000 0.270 497 E C -0.322 176.301 176.600 0.038 0.000 0.956 497 E CA -0.483 55.909 56.400 -0.014 0.000 0.825 497 E CB 1.287 30.978 29.700 -0.015 0.000 1.167 497 E HN 0.710 nan 8.360 nan 0.000 0.400 498 D N 0.729 121.155 120.400 0.044 0.000 2.800 498 D HA -0.255 4.381 4.640 -0.007 0.000 0.232 498 D C -0.481 175.889 176.300 0.117 0.000 1.137 498 D CA 0.781 54.812 54.000 0.052 0.000 0.718 498 D CB -1.993 38.833 40.800 0.042 0.000 1.084 498 D HN 0.403 nan 8.370 nan 0.000 0.432 499 Y N 0.976 121.264 120.300 -0.020 0.000 2.584 499 Y HA 0.373 4.919 4.550 -0.007 0.000 0.351 499 Y C -0.273 175.594 175.900 -0.055 0.000 1.030 499 Y CA -0.531 57.563 58.100 -0.010 0.000 1.332 499 Y CB 0.536 38.993 38.460 -0.005 0.000 1.148 499 Y HN -0.116 nan 8.280 nan 0.000 0.528 500 V N 6.672 126.402 119.914 -0.307 0.000 2.398 500 V HA 0.600 4.716 4.120 -0.007 0.000 0.286 500 V C -0.361 175.300 176.094 -0.722 0.000 1.026 500 V CA -0.299 61.675 62.300 -0.543 0.000 0.868 500 V CB 1.242 32.775 31.823 -0.484 0.000 0.982 500 V HN 0.829 nan 8.190 nan 0.000 0.443 501 S N 3.488 118.741 115.700 -0.745 0.000 2.607 501 S HA 0.581 5.047 4.470 -0.007 0.000 0.273 501 S C -0.724 173.748 174.600 -0.214 0.000 1.148 501 S CA -0.914 57.046 58.200 -0.399 0.000 0.833 501 S CB 1.663 64.539 63.200 -0.541 0.000 1.130 501 S HN 0.670 nan 8.310 nan 0.000 0.470 502 H N 0.706 119.796 119.070 0.034 0.000 2.639 502 H HA 0.329 4.882 4.556 -0.006 0.000 0.373 502 H C -2.305 173.017 175.328 -0.010 0.000 1.372 502 H CA -0.673 55.400 56.048 0.043 0.000 1.448 502 H CB -0.024 29.763 29.762 0.042 0.000 1.544 502 H HN 0.407 nan 8.280 nan 0.000 0.615 503 P HA 0.017 nan 4.420 nan 0.000 0.269 503 P C -2.294 175.043 177.300 0.062 0.000 1.215 503 P CA -0.886 62.252 63.100 0.063 0.000 0.780 503 P CB -0.166 31.567 31.700 0.055 0.000 0.898 504 P HA 0.066 nan 4.420 nan 0.000 0.268 504 P C -0.530 176.786 177.300 0.027 0.000 1.208 504 P CA 0.831 63.956 63.100 0.041 0.000 0.777 504 P CB 0.432 32.151 31.700 0.033 0.000 0.875 505 I N 2.967 123.546 120.570 0.016 0.000 2.448 505 I HA 0.246 4.412 4.170 -0.007 0.000 0.281 505 I C -2.216 173.887 176.117 -0.024 0.000 1.027 505 I CA -2.483 58.815 61.300 -0.003 0.000 1.111 505 I CB 1.615 39.609 38.000 -0.010 0.000 1.236 505 I HN 0.092 nan 8.210 nan 0.000 0.452 506 P HA 0.325 nan 4.420 nan 0.000 0.268 506 P C -0.889 176.376 177.300 -0.059 0.000 1.204 506 P CA 0.086 63.168 63.100 -0.031 0.000 0.768 506 P CB 0.529 32.222 31.700 -0.012 0.000 0.842 507 M N 1.768 121.312 119.600 -0.093 0.000 2.322 507 M HA 0.540 5.016 4.480 -0.007 0.000 0.286 507 M C -0.748 175.522 176.300 -0.049 0.000 1.111 507 M CA -0.723 54.488 55.300 -0.150 0.000 0.941 507 M CB 2.666 34.953 32.600 -0.521 0.000 1.671 507 M HN 0.243 nan 8.290 nan 0.000 0.470 508 A N 3.588 126.458 122.820 0.082 0.000 2.304 508 A HA 0.770 5.086 4.320 -0.007 0.000 0.301 508 A C -0.541 177.089 177.584 0.076 0.000 1.132 508 A CA -0.576 51.490 52.037 0.048 0.000 0.819 508 A CB 0.948 19.962 19.000 0.023 0.000 1.094 508 A HN 0.950 nan 8.150 nan 0.000 0.492 509 M N 2.045 121.615 119.600 -0.050 0.000 2.180 509 M HA 0.238 4.714 4.480 -0.007 0.000 0.358 509 M C -0.433 175.743 176.300 -0.206 0.000 1.233 509 M CA 0.030 55.252 55.300 -0.131 0.000 1.114 509 M CB 0.645 33.139 32.600 -0.177 0.000 1.594 509 M HN 0.654 nan 8.290 nan 0.000 0.467 510 S N 3.940 119.414 115.700 -0.376 0.000 2.430 510 S HA 0.534 5.000 4.470 -0.007 0.000 0.289 510 S C 0.105 174.567 174.600 -0.230 0.000 1.143 510 S CA -0.858 57.120 58.200 -0.369 0.000 1.067 510 S CB 0.949 63.747 63.200 -0.669 0.000 0.964 510 S HN 0.773 nan 8.310 nan 0.000 0.485 511 A N 0.000 122.750 122.820 -0.117 0.000 2.254 511 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 511 A CA 0.000 51.991 52.037 -0.076 0.000 0.836 511 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 511 A HN 0.000 nan 8.150 nan 0.000 0.486