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 1ukp_1_D DATA FIRST_RESID 6 DATA SEQUENCE NMLLNYVPVY VMLPLGVVNV DNVFEDPDGL KEQLLQLRAA GVDGVMVDVW DATA SEQUENCE WGIIELKGPK QYDWRAYRSL LQLVQECGLT LQAIMSFHQC GGNVGDIVNI DATA SEQUENCE PIPQWVLDIG ESNHDIFYTN RSGTRNKEYL TVGVDNEPIF HGRTAIEIYS DATA SEQUENCE DYMKSFRENM SDFLESGLII DIEVGLGPAG ELRYPSYPQS QGWEFPGIGE DATA SEQUENCE FQCYDKYLKA DFKAAVARAG HPEWELPDDA GKYNDVPEST GFFKSNGTYV DATA SEQUENCE TEKGKFFLTW YSNKLLNHGD QILDEANKAF LGCKVKLAIK VSGIHWWYKV DATA SEQUENCE ENHAAELTAG YYNLNDRDGY RPIARMLSRH HAILNFTCLE MRDSEQPSDA DATA SEQUENCE KSGPQELVQQ VLSGGWREYI RVAGENALPR YDATAYNQII LNARPQGVNN DATA SEQUENCE NGPPKLSMFG VTYLRLSDDL LQKSNFNIFK KFVLKMHADQ DYCANPQKYN DATA SEQUENCE HAITPLSPSA PKIPIEVLLE ATKPTRPFPW LDETDMKVDG 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.506 175.510 -0.007 0.000 1.280 6 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 6 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 7 M N 1.738 121.334 119.600 -0.005 0.000 2.460 7 M HA 0.004 4.750 4.480 0.444 0.000 0.263 7 M C 1.517 177.832 176.300 0.026 0.000 1.071 7 M CA 0.837 56.137 55.300 0.001 0.000 1.096 7 M CB -0.794 31.804 32.600 -0.004 0.000 1.408 7 M HN 0.612 nan 8.290 nan 0.000 0.463 8 L N 0.160 121.395 121.223 0.020 0.000 2.201 8 L HA -0.053 4.554 4.340 0.444 0.000 0.212 8 L C 1.959 178.856 176.870 0.045 0.000 1.105 8 L CA 1.330 56.182 54.840 0.021 0.000 0.775 8 L CB -0.590 41.449 42.059 -0.033 0.000 0.913 8 L HN 0.236 nan 8.230 nan 0.000 0.440 9 L N -0.971 120.271 121.223 0.032 0.000 2.478 9 L HA -0.066 4.540 4.340 0.444 0.000 0.223 9 L C 1.383 178.286 176.870 0.056 0.000 1.140 9 L CA 0.491 55.358 54.840 0.044 0.000 0.842 9 L CB -0.392 41.675 42.059 0.014 0.000 0.953 9 L HN 0.362 nan 8.230 nan 0.000 0.452 10 N N -1.156 117.572 118.700 0.046 0.000 2.205 10 N HA -0.021 4.986 4.740 0.444 0.000 0.201 10 N C -0.025 175.504 175.510 0.032 0.000 1.128 10 N CA -0.127 52.936 53.050 0.021 0.000 0.867 10 N CB 0.648 39.126 38.487 -0.015 0.000 0.996 10 N HN 0.144 nan 8.380 nan 0.000 0.503 11 Y N 2.332 122.561 120.300 -0.119 0.000 2.496 11 Y HA 0.105 4.920 4.550 0.441 0.000 0.334 11 Y C -0.301 175.415 175.900 -0.307 0.000 1.080 11 Y CA -0.081 57.873 58.100 -0.242 0.000 1.355 11 Y CB 0.444 38.685 38.460 -0.364 0.000 1.193 11 Y HN -0.291 nan 8.280 nan 0.000 0.523 12 V N 9.917 129.681 119.914 -0.251 0.000 2.384 12 V HA 0.329 4.715 4.120 0.444 0.000 0.287 12 V C -2.087 173.774 176.094 -0.388 0.000 1.020 12 V CA -2.109 60.064 62.300 -0.211 0.000 0.850 12 V CB 1.412 33.170 31.823 -0.108 0.000 0.987 12 V HN 0.731 nan 8.190 nan 0.000 0.436 13 P HA 0.118 nan 4.420 nan 0.000 0.268 13 P C -0.740 176.296 177.300 -0.440 0.000 1.205 13 P CA 0.161 62.988 63.100 -0.456 0.000 0.771 13 P CB 1.265 32.703 31.700 -0.436 0.000 0.858 14 V N 4.793 124.384 119.914 -0.539 0.000 2.417 14 V HA 0.335 4.721 4.120 0.444 0.000 0.291 14 V C -0.317 175.500 176.094 -0.463 0.000 1.024 14 V CA -0.358 61.701 62.300 -0.401 0.000 0.861 14 V CB 0.688 32.238 31.823 -0.455 0.000 0.985 14 V HN 0.425 nan 8.190 nan 0.000 0.436 15 Y N 2.759 123.148 120.300 0.148 0.000 2.549 15 Y HA 0.775 5.590 4.550 0.443 0.000 0.339 15 Y C -0.040 176.021 175.900 0.267 0.000 1.053 15 Y CA -1.095 57.114 58.100 0.180 0.000 1.105 15 Y CB 2.140 40.686 38.460 0.143 0.000 1.258 15 Y HN 0.321 nan 8.280 nan 0.000 0.478 16 V N 3.007 123.161 119.914 0.400 0.000 2.577 16 V HA 0.333 4.719 4.120 0.444 0.000 0.303 16 V C -0.346 175.909 176.094 0.268 0.000 1.042 16 V CA -1.129 61.391 62.300 0.367 0.000 0.872 16 V CB 1.711 33.728 31.823 0.323 0.000 0.998 16 V HN 0.737 nan 8.190 nan 0.000 0.423 17 M N 4.925 124.661 119.600 0.227 0.000 2.219 17 M HA 0.349 5.096 4.480 0.444 0.000 0.353 17 M C -0.250 176.136 176.300 0.143 0.000 1.304 17 M CA 0.151 55.541 55.300 0.152 0.000 1.115 17 M CB 0.461 33.124 32.600 0.104 0.000 1.664 17 M HN 0.451 nan 8.290 nan 0.000 0.459 18 L N 4.278 125.577 121.223 0.127 0.000 2.472 18 L HA 0.288 4.895 4.340 0.444 0.000 0.260 18 L C -2.005 174.938 176.870 0.123 0.000 1.209 18 L CA -1.970 52.943 54.840 0.122 0.000 0.817 18 L CB -0.103 42.023 42.059 0.112 0.000 1.106 18 L HN 0.361 nan 8.230 nan 0.000 0.479 19 P HA 0.075 nan 4.420 nan 0.000 0.268 19 P C -0.616 176.769 177.300 0.141 0.000 1.205 19 P CA -0.141 63.027 63.100 0.113 0.000 0.771 19 P CB 0.415 32.173 31.700 0.097 0.000 0.858 20 L N 2.109 123.420 121.223 0.146 0.000 2.456 20 L HA 0.248 4.854 4.340 0.444 0.000 0.272 20 L C 1.657 178.620 176.870 0.156 0.000 1.189 20 L CA 0.761 55.718 54.840 0.195 0.000 0.846 20 L CB -0.504 41.654 42.059 0.165 0.000 1.111 20 L HN 0.790 nan 8.230 nan 0.000 0.475 21 G N 1.921 110.841 108.800 0.200 0.000 2.148 21 G HA2 -0.278 3.948 3.960 0.444 0.000 0.254 21 G HA3 -0.278 3.948 3.960 0.444 0.000 0.254 21 G C 0.750 175.727 174.900 0.129 0.000 0.981 21 G CA 0.370 45.547 45.100 0.128 0.000 0.670 21 G HN 0.575 nan 8.290 nan 0.000 0.528 22 V N -0.697 119.304 119.914 0.146 0.000 2.380 22 V HA -0.026 4.360 4.120 0.444 0.000 0.251 22 V C 1.422 177.594 176.094 0.131 0.000 1.063 22 V CA 2.405 64.791 62.300 0.144 0.000 1.055 22 V CB 0.023 31.912 31.823 0.110 0.000 0.657 22 V HN 0.554 nan 8.190 nan 0.000 0.455 23 V N 2.740 122.662 119.914 0.013 0.000 2.357 23 V HA 0.360 4.746 4.120 0.444 0.000 0.284 23 V C 0.033 176.163 176.094 0.060 0.000 1.018 23 V CA -0.594 61.671 62.300 -0.058 0.000 0.841 23 V CB 1.374 32.919 31.823 -0.463 0.000 0.991 23 V HN 0.801 nan 8.190 nan 0.000 0.437 24 N N 4.407 123.152 118.700 0.074 0.000 2.294 24 N HA 0.090 5.096 4.740 0.444 0.000 0.248 24 N C 1.197 176.739 175.510 0.052 0.000 1.300 24 N CA 0.082 53.166 53.050 0.056 0.000 0.925 24 N CB 0.551 39.065 38.487 0.044 0.000 1.188 24 N HN 0.387 nan 8.380 nan 0.000 0.512 25 V N -4.077 115.844 119.914 0.013 0.000 2.867 25 V HA -0.092 4.295 4.120 0.444 0.000 0.260 25 V C 0.395 176.505 176.094 0.026 0.000 1.099 25 V CA 1.708 64.008 62.300 0.000 0.000 1.122 25 V CB -0.756 31.043 31.823 -0.041 0.000 0.708 25 V HN 0.519 nan 8.190 nan 0.000 0.490 26 D N 0.319 120.741 120.400 0.036 0.000 2.328 26 D HA 0.122 5.029 4.640 0.444 0.000 0.221 26 D C 0.874 177.213 176.300 0.064 0.000 1.072 26 D CA 0.337 54.363 54.000 0.042 0.000 0.850 26 D CB -0.402 40.419 40.800 0.034 0.000 0.922 26 D HN 0.536 nan 8.370 nan 0.000 0.516 27 N N 0.278 119.029 118.700 0.084 0.000 2.756 27 N HA -0.168 4.838 4.740 0.444 0.000 0.248 27 N C -1.418 174.151 175.510 0.099 0.000 1.062 27 N CA 0.227 53.343 53.050 0.110 0.000 0.696 27 N CB -1.214 37.343 38.487 0.117 0.000 0.946 27 N HN -0.039 nan 8.380 nan 0.000 0.548 28 V N 1.892 121.861 119.914 0.091 0.000 2.656 28 V HA 0.424 4.810 4.120 0.444 0.000 0.307 28 V C 0.050 176.241 176.094 0.162 0.000 1.051 28 V CA -0.932 61.433 62.300 0.110 0.000 0.893 28 V CB 1.642 33.513 31.823 0.080 0.000 0.999 28 V HN 0.191 nan 8.190 nan 0.000 0.426 29 F N 4.118 124.057 119.950 -0.017 0.000 2.515 29 F HA 0.371 5.165 4.527 0.445 0.000 0.353 29 F C 1.299 177.092 175.800 -0.011 0.000 1.213 29 F CA -0.595 57.384 58.000 -0.034 0.000 1.194 29 F CB -0.231 38.752 39.000 -0.028 0.000 1.488 29 F HN 0.738 nan 8.300 nan 0.000 0.619 30 E N 1.746 122.016 120.200 0.117 0.000 2.021 30 E HA -0.235 4.382 4.350 0.444 0.000 0.200 30 E C 0.110 176.610 176.600 -0.166 0.000 1.015 30 E CA 1.540 57.925 56.400 -0.025 0.000 0.824 30 E CB 0.036 29.749 29.700 0.021 0.000 0.762 30 E HN 0.425 nan 8.360 nan 0.000 0.454 31 D N -0.532 119.756 120.400 -0.187 0.000 2.590 31 D HA 0.128 5.034 4.640 0.444 0.000 0.280 31 D C -2.073 173.998 176.300 -0.382 0.000 1.197 31 D CA -2.214 51.653 54.000 -0.222 0.000 0.967 31 D CB 0.925 41.673 40.800 -0.085 0.000 0.987 31 D HN -0.155 nan 8.370 nan 0.000 0.508 32 P HA -0.089 nan 4.420 nan 0.000 0.215 32 P C 0.974 178.132 177.300 -0.237 0.000 1.157 32 P CA 0.843 63.508 63.100 -0.725 0.000 0.868 32 P CB 0.433 31.728 31.700 -0.674 0.000 0.788 33 D N -0.854 119.440 120.400 -0.177 0.000 2.117 33 D HA -0.098 4.809 4.640 0.444 0.000 0.197 33 D C 2.220 178.487 176.300 -0.056 0.000 0.987 33 D CA 1.701 55.649 54.000 -0.086 0.000 0.829 33 D CB -0.897 39.859 40.800 -0.074 0.000 0.961 33 D HN 0.186 nan 8.370 nan 0.000 0.460 34 G N 1.085 109.846 108.800 -0.064 0.000 2.402 34 G HA2 -0.204 4.022 3.960 0.444 0.000 0.216 34 G HA3 -0.204 4.022 3.960 0.444 0.000 0.216 34 G C 1.648 176.543 174.900 -0.007 0.000 1.162 34 G CA 0.357 45.437 45.100 -0.035 0.000 0.777 34 G HN 0.205 nan 8.290 nan 0.000 0.539 35 L N 0.773 122.004 121.223 0.015 0.000 2.056 35 L HA 0.126 4.732 4.340 0.444 0.000 0.207 35 L C 2.626 179.539 176.870 0.072 0.000 1.078 35 L CA 2.260 57.146 54.840 0.077 0.000 0.749 35 L CB -0.498 41.672 42.059 0.185 0.000 0.901 35 L HN 0.208 nan 8.230 nan 0.000 0.433 36 K N -0.717 119.718 120.400 0.060 0.000 2.063 36 K HA -0.251 4.335 4.320 0.444 0.000 0.208 36 K C 2.103 178.722 176.600 0.032 0.000 1.048 36 K CA 1.588 57.909 56.287 0.057 0.000 0.928 36 K CB -0.179 32.345 32.500 0.040 0.000 0.713 36 K HN 0.308 nan 8.250 nan 0.000 0.442 37 E N 1.228 121.433 120.200 0.009 0.000 2.058 37 E HA -0.211 4.405 4.350 0.444 0.000 0.194 37 E C 1.994 178.585 176.600 -0.016 0.000 0.997 37 E CA 1.539 57.934 56.400 -0.008 0.000 0.801 37 E CB -0.064 29.622 29.700 -0.024 0.000 0.746 37 E HN 0.446 nan 8.360 nan 0.000 0.450 38 Q N -0.164 119.629 119.800 -0.012 0.000 2.084 38 Q HA -0.081 4.525 4.340 0.444 0.000 0.202 38 Q C 2.534 178.542 176.000 0.013 0.000 0.978 38 Q CA 1.132 56.919 55.803 -0.026 0.000 0.844 38 Q CB -0.093 28.639 28.738 -0.010 0.000 0.898 38 Q HN 0.298 nan 8.270 nan 0.000 0.426 39 L N 0.312 121.566 121.223 0.050 0.000 2.093 39 L HA -0.178 4.428 4.340 0.444 0.000 0.208 39 L C 2.279 179.196 176.870 0.079 0.000 1.085 39 L CA 0.782 55.670 54.840 0.081 0.000 0.755 39 L CB -0.412 41.704 42.059 0.095 0.000 0.904 39 L HN 0.259 nan 8.230 nan 0.000 0.435 40 L N -0.656 120.601 121.223 0.055 0.000 2.131 40 L HA -0.225 4.381 4.340 0.444 0.000 0.210 40 L C 2.718 179.627 176.870 0.065 0.000 1.092 40 L CA 1.247 56.117 54.840 0.051 0.000 0.759 40 L CB -0.386 41.692 42.059 0.031 0.000 0.903 40 L HN 0.367 nan 8.230 nan 0.000 0.435 41 Q N -0.444 119.387 119.800 0.052 0.000 2.123 41 Q HA -0.125 4.481 4.340 0.444 0.000 0.199 41 Q C 2.386 178.537 176.000 0.252 0.000 0.966 41 Q CA 1.007 56.862 55.803 0.088 0.000 0.845 41 Q CB 0.009 28.679 28.738 -0.112 0.000 0.907 41 Q HN 0.532 nan 8.270 nan 0.000 0.439 42 L N 0.292 121.639 121.223 0.207 0.000 1.994 42 L HA -0.209 4.398 4.340 0.444 0.000 0.208 42 L C 2.611 179.625 176.870 0.240 0.000 1.071 42 L CA 1.150 56.161 54.840 0.286 0.000 0.745 42 L CB -0.427 41.762 42.059 0.217 0.000 0.892 42 L HN 0.154 nan 8.230 nan 0.000 0.431 43 R N 0.814 121.414 120.500 0.166 0.000 2.103 43 R HA -0.166 4.440 4.340 0.444 0.000 0.242 43 R C 2.123 178.471 176.300 0.079 0.000 1.142 43 R CA 1.821 57.988 56.100 0.113 0.000 0.960 43 R CB -0.707 29.629 30.300 0.061 0.000 0.858 43 R HN 0.354 nan 8.270 nan 0.000 0.439 44 A N -0.408 122.476 122.820 0.105 0.000 2.067 44 A HA 0.088 4.674 4.320 0.444 0.000 0.219 44 A C 2.113 179.757 177.584 0.100 0.000 1.158 44 A CA 1.388 53.478 52.037 0.088 0.000 0.661 44 A CB -0.599 18.470 19.000 0.114 0.000 0.801 44 A HN 0.443 nan 8.150 nan 0.000 0.452 45 A N -1.941 120.973 122.820 0.157 0.000 2.208 45 A HA 0.413 4.999 4.320 0.444 0.000 0.209 45 A C 1.777 179.368 177.584 0.011 0.000 1.161 45 A CA 1.228 53.294 52.037 0.048 0.000 0.782 45 A CB -0.663 18.398 19.000 0.102 0.000 0.816 45 A HN 1.777 nan 8.150 nan 0.000 0.477 46 G N -1.583 107.283 108.800 0.110 0.000 2.159 46 G HA2 -0.191 4.035 3.960 0.444 0.000 0.227 46 G HA3 -0.191 4.035 3.960 0.444 0.000 0.227 46 G C 0.214 175.306 174.900 0.320 0.000 0.986 46 G CA -0.015 45.226 45.100 0.234 0.000 0.651 46 G HN 0.752 nan 8.290 nan 0.000 0.523 47 V N 1.696 121.733 119.914 0.206 0.000 2.694 47 V HA 0.074 4.461 4.120 0.444 0.000 0.306 47 V C 1.549 177.761 176.094 0.195 0.000 1.054 47 V CA 1.062 63.451 62.300 0.148 0.000 1.161 47 V CB 0.923 32.876 31.823 0.218 0.000 0.916 47 V HN 0.396 nan 8.190 nan 0.000 0.490 48 D N 2.962 123.342 120.400 -0.033 0.000 2.137 48 D HA 0.118 5.024 4.640 0.444 0.000 0.202 48 D C 0.773 177.110 176.300 0.061 0.000 0.970 48 D CA 1.506 55.436 54.000 -0.116 0.000 0.837 48 D CB 0.619 41.161 40.800 -0.431 0.000 0.981 48 D HN 0.741 nan 8.370 nan 0.000 0.475 49 G N -0.242 108.608 108.800 0.084 0.000 2.619 49 G HA2 0.464 4.690 3.960 0.444 0.000 0.305 49 G HA3 0.464 4.690 3.960 0.444 0.000 0.305 49 G C -1.311 173.830 174.900 0.401 0.000 1.330 49 G CA -0.181 45.131 45.100 0.353 0.000 0.789 49 G HN 0.085 nan 8.290 nan 0.000 0.487 50 V N -2.739 117.379 119.914 0.341 0.000 3.141 50 V HA 0.920 5.306 4.120 0.444 0.000 0.312 50 V C -0.333 175.869 176.094 0.180 0.000 1.157 50 V CA -1.083 61.373 62.300 0.260 0.000 1.041 50 V CB 2.027 33.959 31.823 0.182 0.000 1.071 50 V HN 1.082 nan 8.190 nan 0.000 0.441 51 M N 2.244 121.927 119.600 0.138 0.000 2.464 51 M HA 0.856 5.603 4.480 0.444 0.000 0.308 51 M C -2.088 174.242 176.300 0.049 0.000 1.127 51 M CA -0.712 54.623 55.300 0.058 0.000 0.913 51 M CB 2.089 34.718 32.600 0.047 0.000 1.689 51 M HN 0.863 nan 8.290 nan 0.000 0.445 52 V N 3.814 123.731 119.914 0.006 0.000 2.932 52 V HA 0.448 4.834 4.120 0.444 0.000 0.307 52 V C -1.398 174.639 176.094 -0.096 0.000 1.147 52 V CA -0.649 61.659 62.300 0.012 0.000 0.951 52 V CB 2.574 34.447 31.823 0.084 0.000 1.031 52 V HN 0.916 nan 8.190 nan 0.000 0.426 53 D N 3.622 123.906 120.400 -0.192 0.000 2.351 53 D HA 0.280 5.186 4.640 0.444 0.000 0.251 53 D C -0.400 175.585 176.300 -0.526 0.000 1.137 53 D CA 0.155 53.794 54.000 -0.602 0.000 0.879 53 D CB 2.051 42.077 40.800 -1.291 0.000 1.181 53 D HN 0.346 nan 8.370 nan 0.000 0.448 54 V N 4.192 123.785 119.914 -0.535 0.000 2.217 54 V HA 0.088 4.475 4.120 0.444 0.000 0.264 54 V C -0.213 175.709 176.094 -0.286 0.000 1.107 54 V CA -0.888 61.131 62.300 -0.468 0.000 0.913 54 V CB -0.587 31.004 31.823 -0.387 0.000 1.153 54 V HN 0.458 nan 8.190 nan 0.000 0.469 55 W N 2.856 124.190 121.300 0.057 0.000 2.417 55 W HA 0.012 4.941 4.660 0.447 0.000 0.332 55 W C 1.122 177.750 176.519 0.183 0.000 1.413 55 W CA -0.150 57.240 57.345 0.075 0.000 1.299 55 W CB 0.295 29.817 29.460 0.103 0.000 1.304 55 W HN 0.742 nan 8.180 nan 0.000 0.565 56 W N 3.582 124.966 121.300 0.139 0.000 2.363 56 W HA -0.116 4.812 4.660 0.447 0.000 0.296 56 W C 1.934 178.575 176.519 0.203 0.000 1.212 56 W CA 1.973 59.368 57.345 0.083 0.000 1.260 56 W CB -0.854 28.588 29.460 -0.030 0.000 1.131 56 W HN 0.404 nan 8.180 nan 0.000 0.530 57 G N 0.441 109.331 108.800 0.149 0.000 2.498 57 G HA2 -0.195 4.032 3.960 0.444 0.000 0.219 57 G HA3 -0.195 4.032 3.960 0.444 0.000 0.219 57 G C 1.487 176.406 174.900 0.032 0.000 1.119 57 G CA 1.244 46.295 45.100 -0.081 0.000 0.766 57 G HN 0.380 nan 8.290 nan 0.000 0.552 58 I N 0.119 120.808 120.570 0.199 0.000 2.685 58 I HA 0.060 4.497 4.170 0.444 0.000 0.251 58 I C 2.345 178.575 176.117 0.189 0.000 1.102 58 I CA -0.056 61.368 61.300 0.206 0.000 1.442 58 I CB -0.071 38.136 38.000 0.346 0.000 1.194 58 I HN -0.033 nan 8.210 nan 0.000 0.448 59 I N 1.006 121.713 120.570 0.228 0.000 2.127 59 I HA -0.274 4.163 4.170 0.444 0.000 0.241 59 I C 1.933 178.127 176.117 0.129 0.000 1.075 59 I CA 1.785 63.125 61.300 0.066 0.000 1.334 59 I CB -1.019 36.907 38.000 -0.123 0.000 1.040 59 I HN 0.349 nan 8.210 nan 0.000 0.405 60 E N 0.758 121.165 120.200 0.345 0.000 2.411 60 E HA 0.013 4.630 4.350 0.444 0.000 0.204 60 E C 1.585 178.354 176.600 0.282 0.000 1.059 60 E CA -0.238 56.364 56.400 0.336 0.000 1.112 60 E CB 0.148 30.278 29.700 0.717 0.000 1.168 60 E HN 0.169 nan 8.360 nan 0.000 0.445 61 L N 0.754 122.069 121.223 0.153 0.000 2.056 61 L HA -0.069 4.538 4.340 0.444 0.000 0.207 61 L C 1.874 178.845 176.870 0.168 0.000 1.078 61 L CA 1.727 56.645 54.840 0.131 0.000 0.749 61 L CB -0.217 41.880 42.059 0.062 0.000 0.901 61 L HN 0.010 nan 8.230 nan 0.000 0.433 62 K N 0.079 120.527 120.400 0.080 0.000 2.059 62 K HA 0.075 4.661 4.320 0.444 0.000 0.212 62 K C 0.808 177.393 176.600 -0.026 0.000 1.050 62 K CA 1.121 57.422 56.287 0.023 0.000 0.927 62 K CB -0.614 31.873 32.500 -0.022 0.000 0.714 62 K HN 0.591 nan 8.250 nan 0.000 0.447 63 G N -2.376 106.343 108.800 -0.134 0.000 2.316 63 G HA2 0.228 4.454 3.960 0.444 0.000 0.296 63 G HA3 0.228 4.454 3.960 0.444 0.000 0.296 63 G C -3.054 171.365 174.900 -0.803 0.000 1.399 63 G CA -1.198 43.594 45.100 -0.514 0.000 0.833 63 G HN -0.265 nan 8.290 nan 0.000 0.565 64 P HA 0.176 nan 4.420 nan 0.000 0.262 64 P C 0.053 177.061 177.300 -0.487 0.000 1.182 64 P CA 0.629 63.148 63.100 -0.970 0.000 0.761 64 P CB 0.284 31.463 31.700 -0.868 0.000 0.795 65 K N 0.470 120.628 120.400 -0.405 0.000 3.130 65 K HA -0.260 4.326 4.320 0.444 0.000 0.282 65 K C -0.319 175.876 176.600 -0.675 0.000 1.145 65 K CA 0.853 56.821 56.287 -0.532 0.000 0.831 65 K CB -1.642 30.796 32.500 -0.103 0.000 1.226 65 K HN 0.638 nan 8.250 nan 0.000 0.478 66 Q N 0.777 120.184 119.800 -0.654 0.000 2.506 66 Q HA 0.242 4.848 4.340 0.444 0.000 0.242 66 Q C -1.141 174.642 176.000 -0.362 0.000 1.060 66 Q CA -0.422 55.160 55.803 -0.370 0.000 0.826 66 Q CB 0.476 29.081 28.738 -0.221 0.000 1.169 66 Q HN 0.136 nan 8.270 nan 0.000 0.521 67 Y N 0.493 120.795 120.300 0.002 0.000 2.330 67 Y HA 0.282 5.099 4.550 0.445 0.000 0.336 67 Y C 0.174 175.915 175.900 -0.265 0.000 1.036 67 Y CA -1.252 56.729 58.100 -0.198 0.000 1.125 67 Y CB 1.047 39.393 38.460 -0.190 0.000 1.194 67 Y HN 0.354 nan 8.280 nan 0.000 0.469 68 D N 2.767 123.036 120.400 -0.217 0.000 2.461 68 D HA 0.170 5.076 4.640 0.444 0.000 0.240 68 D C -0.761 175.475 176.300 -0.107 0.000 1.094 68 D CA -0.788 53.167 54.000 -0.074 0.000 0.868 68 D CB 0.325 41.135 40.800 0.017 0.000 1.062 68 D HN 0.600 nan 8.370 nan 0.000 0.530 69 W N 2.818 124.235 121.300 0.195 0.000 3.290 69 W HA 0.219 5.145 4.660 0.444 0.000 0.287 69 W C 2.037 178.675 176.519 0.197 0.000 1.288 69 W CA -0.531 56.929 57.345 0.191 0.000 1.725 69 W CB 0.312 29.832 29.460 0.100 0.000 1.103 69 W HN 0.263 nan 8.180 nan 0.000 0.670 70 R N 1.033 121.734 120.500 0.335 0.000 2.115 70 R HA -0.241 4.365 4.340 0.444 0.000 0.239 70 R C 2.402 178.845 176.300 0.238 0.000 1.133 70 R CA 2.128 58.381 56.100 0.254 0.000 0.935 70 R CB -1.097 29.314 30.300 0.186 0.000 0.853 70 R HN 0.202 nan 8.270 nan 0.000 0.433 71 A N 0.271 123.218 122.820 0.212 0.000 1.908 71 A HA -0.204 4.382 4.320 0.444 0.000 0.218 71 A C 2.004 179.602 177.584 0.024 0.000 1.181 71 A CA 1.412 53.529 52.037 0.132 0.000 0.627 71 A CB -0.800 18.253 19.000 0.088 0.000 0.818 71 A HN 0.381 nan 8.150 nan 0.000 0.445 72 Y N -0.311 120.066 120.300 0.128 0.000 2.293 72 Y HA -0.133 4.684 4.550 0.445 0.000 0.291 72 Y C 2.672 178.591 175.900 0.032 0.000 1.137 72 Y CA 1.667 59.817 58.100 0.083 0.000 1.202 72 Y CB -0.166 38.456 38.460 0.269 0.000 0.990 72 Y HN 0.233 nan 8.280 nan 0.000 0.537 73 R N -0.824 119.845 120.500 0.281 0.000 2.096 73 R HA -0.144 4.463 4.340 0.444 0.000 0.235 73 R C 2.342 178.749 176.300 0.178 0.000 1.127 73 R CA 1.546 57.809 56.100 0.271 0.000 0.968 73 R CB -0.422 30.078 30.300 0.333 0.000 0.861 73 R HN 0.196 nan 8.270 nan 0.000 0.440 74 S N 1.207 116.992 115.700 0.141 0.000 2.382 74 S HA -0.125 4.611 4.470 0.444 0.000 0.228 74 S C 1.780 176.383 174.600 0.006 0.000 1.027 74 S CA 0.915 59.214 58.200 0.164 0.000 0.991 74 S CB -0.186 63.189 63.200 0.293 0.000 0.823 74 S HN 0.182 nan 8.310 nan 0.000 0.469 75 L N 1.359 122.360 121.223 -0.371 0.000 2.027 75 L HA 0.035 4.641 4.340 0.444 0.000 0.206 75 L C 1.884 178.583 176.870 -0.285 0.000 1.074 75 L CA 1.601 56.042 54.840 -0.664 0.000 0.745 75 L CB -0.686 40.888 42.059 -0.809 0.000 0.898 75 L HN 0.160 nan 8.230 nan 0.000 0.433 76 L N -0.510 120.533 121.223 -0.299 0.000 2.131 76 L HA -0.170 4.436 4.340 0.444 0.000 0.210 76 L C 2.596 179.187 176.870 -0.465 0.000 1.092 76 L CA 1.608 56.139 54.840 -0.517 0.000 0.759 76 L CB -0.894 40.546 42.059 -1.033 0.000 0.903 76 L HN 0.455 nan 8.230 nan 0.000 0.435 77 Q N -0.561 119.136 119.800 -0.172 0.000 2.084 77 Q HA -0.205 4.402 4.340 0.444 0.000 0.202 77 Q C 2.102 178.169 176.000 0.112 0.000 0.978 77 Q CA 1.667 57.560 55.803 0.149 0.000 0.844 77 Q CB -0.406 28.494 28.738 0.271 0.000 0.898 77 Q HN 0.402 nan 8.270 nan 0.000 0.426 78 L N -0.709 120.575 121.223 0.101 0.000 2.056 78 L HA -0.063 4.544 4.340 0.444 0.000 0.207 78 L C 2.009 178.933 176.870 0.091 0.000 1.078 78 L CA 1.430 56.352 54.840 0.136 0.000 0.749 78 L CB -0.657 41.548 42.059 0.243 0.000 0.901 78 L HN 0.137 nan 8.230 nan 0.000 0.433 79 V N -0.075 119.862 119.914 0.038 0.000 2.332 79 V HA -0.352 4.035 4.120 0.444 0.000 0.248 79 V C 2.625 178.757 176.094 0.063 0.000 1.055 79 V CA 2.163 64.490 62.300 0.043 0.000 1.038 79 V CB -0.811 31.013 31.823 0.001 0.000 0.651 79 V HN 0.673 nan 8.190 nan 0.000 0.450 80 Q N 0.034 119.866 119.800 0.053 0.000 2.084 80 Q HA -0.260 4.347 4.340 0.444 0.000 0.202 80 Q C 2.215 178.277 176.000 0.103 0.000 0.978 80 Q CA 2.065 57.928 55.803 0.099 0.000 0.844 80 Q CB -0.106 28.727 28.738 0.159 0.000 0.898 80 Q HN 0.748 nan 8.270 nan 0.000 0.426 81 E N -0.623 119.638 120.200 0.102 0.000 2.204 81 E HA -0.169 4.447 4.350 0.444 0.000 0.195 81 E C 1.877 178.522 176.600 0.075 0.000 0.990 81 E CA 1.026 57.479 56.400 0.088 0.000 0.821 81 E CB -0.015 29.739 29.700 0.090 0.000 0.750 81 E HN 0.397 nan 8.360 nan 0.000 0.477 82 C N 0.152 119.500 119.300 0.080 0.000 2.562 82 C HA 0.189 4.916 4.460 0.444 0.000 0.266 82 C C 1.618 176.651 174.990 0.072 0.000 1.382 82 C CA 0.469 59.530 59.018 0.073 0.000 1.742 82 C CB -1.083 26.707 27.740 0.084 0.000 1.812 82 C HN 0.688 nan 8.230 nan 0.000 0.559 83 G N 0.779 109.629 108.800 0.084 0.000 2.182 83 G HA2 -0.224 4.003 3.960 0.444 0.000 0.248 83 G HA3 -0.224 4.003 3.960 0.444 0.000 0.248 83 G C -0.323 174.666 174.900 0.148 0.000 1.042 83 G CA -0.067 45.091 45.100 0.095 0.000 0.775 83 G HN 0.514 nan 8.290 nan 0.000 0.501 84 L N 0.537 121.850 121.223 0.151 0.000 2.342 84 L HA 0.742 5.348 4.340 0.444 0.000 0.271 84 L C 1.122 178.097 176.870 0.176 0.000 1.008 84 L CA -0.621 54.332 54.840 0.188 0.000 0.818 84 L CB 2.071 44.234 42.059 0.173 0.000 1.296 84 L HN 0.331 nan 8.230 nan 0.000 0.427 85 T N -0.182 114.500 114.554 0.214 0.000 2.824 85 T HA 0.566 5.182 4.350 0.444 0.000 0.277 85 T C -0.588 174.220 174.700 0.181 0.000 0.975 85 T CA -0.714 61.504 62.100 0.197 0.000 0.966 85 T CB 1.728 70.742 68.868 0.243 0.000 1.054 85 T HN 0.308 nan 8.240 nan 0.000 0.533 86 L N 0.738 122.029 121.223 0.113 0.000 2.410 86 L HA 0.446 5.053 4.340 0.444 0.000 0.270 86 L C -1.119 175.746 176.870 -0.007 0.000 0.983 86 L CA -0.588 54.289 54.840 0.062 0.000 0.822 86 L CB 1.946 44.022 42.059 0.029 0.000 1.285 86 L HN 0.896 nan 8.230 nan 0.000 0.409 87 Q N 3.385 123.153 119.800 -0.054 0.000 2.372 87 Q HA 0.657 5.264 4.340 0.444 0.000 0.259 87 Q C -0.468 175.471 176.000 -0.101 0.000 0.993 87 Q CA -0.487 55.240 55.803 -0.127 0.000 0.854 87 Q CB 1.955 30.569 28.738 -0.206 0.000 1.231 87 Q HN 0.730 nan 8.270 nan 0.000 0.462 88 A N 4.343 127.084 122.820 -0.132 0.000 2.276 88 A HA 0.552 5.139 4.320 0.444 0.000 0.316 88 A C -0.392 177.030 177.584 -0.270 0.000 1.229 88 A CA -0.565 51.365 52.037 -0.179 0.000 0.851 88 A CB 0.381 19.273 19.000 -0.181 0.000 1.165 88 A HN 0.771 nan 8.150 nan 0.000 0.513 89 I N 3.551 123.957 120.570 -0.274 0.000 2.315 89 I HA 0.176 4.613 4.170 0.444 0.000 0.291 89 I C -0.082 175.794 176.117 -0.402 0.000 1.006 89 I CA -0.411 60.707 61.300 -0.303 0.000 1.265 89 I CB 1.409 39.245 38.000 -0.272 0.000 1.387 89 I HN 0.510 nan 8.210 nan 0.000 0.475 90 M N 5.220 124.572 119.600 -0.414 0.000 2.775 90 M HA 0.130 4.877 4.480 0.444 0.000 0.313 90 M C -0.008 175.835 176.300 -0.761 0.000 1.429 90 M CA 0.212 55.167 55.300 -0.574 0.000 1.494 90 M CB -0.422 31.905 32.600 -0.455 0.000 1.274 90 M HN 0.406 nan 8.290 nan 0.000 0.491 91 S N 3.431 118.737 115.700 -0.657 0.000 2.681 91 S HA 0.274 5.010 4.470 0.444 0.000 0.313 91 S C 0.305 174.732 174.600 -0.288 0.000 1.137 91 S CA -0.394 57.534 58.200 -0.453 0.000 1.045 91 S CB -0.567 62.112 63.200 -0.868 0.000 1.208 91 S HN 0.385 nan 8.310 nan 0.000 0.523 92 F N 3.568 123.596 119.950 0.129 0.000 2.777 92 F HA 0.195 4.987 4.527 0.442 0.000 0.291 92 F C 1.449 177.602 175.800 0.589 0.000 1.187 92 F CA -0.543 57.566 58.000 0.182 0.000 1.406 92 F CB -0.388 38.413 39.000 -0.331 0.000 0.982 92 F HN 0.565 nan 8.300 nan 0.000 0.509 93 H N -1.656 117.769 119.070 0.592 0.000 2.908 93 H HA 0.399 5.222 4.556 0.444 0.000 0.350 93 H C -0.875 174.747 175.328 0.489 0.000 1.217 93 H CA -1.259 55.131 56.048 0.570 0.000 1.168 93 H CB 0.872 30.886 29.762 0.419 0.000 1.891 93 H HN 0.156 nan 8.280 nan 0.000 0.566 94 Q N 0.670 120.670 119.800 0.333 0.000 2.293 94 Q HA 0.334 4.941 4.340 0.444 0.000 0.251 94 Q C -0.852 175.131 176.000 -0.029 0.000 0.930 94 Q CA -0.587 55.260 55.803 0.074 0.000 0.893 94 Q CB 0.944 29.719 28.738 0.061 0.000 1.215 94 Q HN 0.597 nan 8.270 nan 0.000 0.425 95 C N 4.615 123.654 119.300 -0.435 0.000 2.330 95 C HA 0.767 5.493 4.460 0.444 0.000 0.344 95 C C 1.034 175.875 174.990 -0.249 0.000 1.273 95 C CA 0.986 59.677 59.018 -0.544 0.000 1.879 95 C CB -0.935 25.996 27.740 -1.349 0.000 2.376 95 C HN 1.111 nan 8.230 nan 0.000 0.534 96 G N 4.081 112.828 108.800 -0.088 0.000 2.564 96 G HA2 0.285 4.511 3.960 0.444 0.000 0.273 96 G HA3 0.285 4.511 3.960 0.444 0.000 0.273 96 G C 0.886 175.758 174.900 -0.047 0.000 1.242 96 G CA 0.728 45.796 45.100 -0.054 0.000 0.951 96 G HN 2.570 nan 8.290 nan 0.000 0.564 97 G N -2.296 106.474 108.800 -0.051 0.000 2.255 97 G HA2 -0.147 4.079 3.960 0.444 0.000 0.196 97 G HA3 -0.147 4.079 3.960 0.444 0.000 0.196 97 G C 0.181 175.062 174.900 -0.032 0.000 0.998 97 G CA 0.927 45.999 45.100 -0.047 0.000 0.656 97 G HN 1.313 nan 8.290 nan 0.000 0.490 98 N N 0.161 118.849 118.700 -0.020 0.000 2.489 98 N HA 0.466 5.473 4.740 0.444 0.000 0.284 98 N C 0.147 175.649 175.510 -0.014 0.000 1.158 98 N CA -0.219 52.824 53.050 -0.011 0.000 0.965 98 N CB 2.132 40.622 38.487 0.005 0.000 1.195 98 N HN 0.264 nan 8.380 nan 0.000 0.506 99 V N 0.983 120.890 119.914 -0.012 0.000 2.493 99 V HA 0.332 4.719 4.120 0.444 0.000 0.292 99 V C 1.242 177.331 176.094 -0.009 0.000 1.016 99 V CA 1.748 64.040 62.300 -0.013 0.000 1.097 99 V CB -0.361 31.454 31.823 -0.012 0.000 0.947 99 V HN 0.987 nan 8.190 nan 0.000 0.479 100 G N 4.840 113.634 108.800 -0.011 0.000 2.352 100 G HA2 -0.171 4.056 3.960 0.444 0.000 0.204 100 G HA3 -0.171 4.056 3.960 0.444 0.000 0.204 100 G C -0.068 174.828 174.900 -0.007 0.000 1.004 100 G CA -0.008 45.088 45.100 -0.008 0.000 0.648 100 G HN 0.700 nan 8.290 nan 0.000 0.491 101 D N 0.937 121.331 120.400 -0.010 0.000 2.401 101 D HA 0.416 5.322 4.640 0.444 0.000 0.254 101 D C 1.727 178.015 176.300 -0.021 0.000 1.192 101 D CA -0.078 53.914 54.000 -0.013 0.000 0.885 101 D CB 1.086 41.874 40.800 -0.020 0.000 1.147 101 D HN 0.307 nan 8.370 nan 0.000 0.478 102 I N 1.271 121.833 120.570 -0.015 0.000 2.277 102 I HA -0.132 4.304 4.170 0.444 0.000 0.243 102 I C 0.860 176.958 176.117 -0.033 0.000 1.094 102 I CA 0.722 62.012 61.300 -0.017 0.000 1.393 102 I CB 0.157 38.154 38.000 -0.005 0.000 1.078 102 I HN 0.100 nan 8.210 nan 0.000 0.417 103 V N 3.503 123.393 119.914 -0.040 0.000 2.348 103 V HA 0.222 4.608 4.120 0.444 0.000 0.270 103 V C -0.562 175.451 176.094 -0.135 0.000 1.037 103 V CA -0.448 61.806 62.300 -0.077 0.000 0.872 103 V CB 0.457 32.244 31.823 -0.060 0.000 1.002 103 V HN 0.278 nan 8.190 nan 0.000 0.464 104 N N 6.206 124.817 118.700 -0.149 0.000 2.443 104 N HA 0.559 5.566 4.740 0.444 0.000 0.269 104 N C -0.893 174.475 175.510 -0.237 0.000 0.985 104 N CA -0.268 52.674 53.050 -0.180 0.000 0.921 104 N CB 2.566 40.983 38.487 -0.117 0.000 1.195 104 N HN 0.523 nan 8.380 nan 0.000 0.492 105 I N 3.552 123.903 120.570 -0.366 0.000 2.495 105 I HA 0.268 4.705 4.170 0.444 0.000 0.277 105 I C -2.231 173.695 176.117 -0.317 0.000 1.045 105 I CA -1.803 59.260 61.300 -0.395 0.000 1.135 105 I CB 2.146 39.726 38.000 -0.700 0.000 1.241 105 I HN 0.127 nan 8.210 nan 0.000 0.469 106 P HA 0.236 nan 4.420 nan 0.000 0.274 106 P C 0.086 177.285 177.300 -0.168 0.000 1.246 106 P CA -0.304 62.706 63.100 -0.149 0.000 0.795 106 P CB 1.155 32.779 31.700 -0.126 0.000 1.006 107 I N -2.486 117.987 120.570 -0.162 0.000 3.194 107 I HA 0.243 4.679 4.170 0.444 0.000 0.283 107 I C -2.299 173.500 176.117 -0.530 0.000 1.199 107 I CA -2.405 58.681 61.300 -0.356 0.000 1.328 107 I CB -1.286 36.521 38.000 -0.321 0.000 1.404 107 I HN 0.110 nan 8.210 nan 0.000 0.618 108 P HA -0.109 nan 4.420 nan 0.000 0.263 108 P C -0.057 176.912 177.300 -0.552 0.000 1.168 108 P CA 0.450 63.098 63.100 -0.754 0.000 0.759 108 P CB 0.429 31.387 31.700 -1.236 0.000 0.782 109 Q N 4.440 124.097 119.800 -0.240 0.000 2.124 109 Q HA -0.152 4.454 4.340 0.444 0.000 0.202 109 Q C 1.585 177.574 176.000 -0.017 0.000 0.977 109 Q CA 1.833 57.581 55.803 -0.091 0.000 0.850 109 Q CB -0.628 28.116 28.738 0.009 0.000 0.901 109 Q HN 0.688 nan 8.270 nan 0.000 0.429 110 W N -1.126 120.164 121.300 -0.017 0.000 2.421 110 W HA -0.024 4.902 4.660 0.443 0.000 0.270 110 W C 1.101 177.665 176.519 0.074 0.000 1.233 110 W CA 0.808 58.188 57.345 0.058 0.000 1.226 110 W CB -0.725 28.789 29.460 0.090 0.000 1.121 110 W HN -0.010 nan 8.180 nan 0.000 0.579 111 V N 2.143 121.699 119.914 -0.595 0.000 2.407 111 V HA -0.240 4.146 4.120 0.444 0.000 0.245 111 V C 2.698 178.719 176.094 -0.123 0.000 1.041 111 V CA 1.369 63.362 62.300 -0.511 0.000 1.040 111 V CB -0.749 30.553 31.823 -0.868 0.000 0.671 111 V HN 0.086 nan 8.190 nan 0.000 0.455 112 L N -0.094 121.076 121.223 -0.089 0.000 2.131 112 L HA -0.178 4.428 4.340 0.444 0.000 0.210 112 L C 2.308 179.259 176.870 0.134 0.000 1.092 112 L CA 1.353 56.254 54.840 0.101 0.000 0.759 112 L CB -0.690 41.391 42.059 0.037 0.000 0.903 112 L HN 0.361 nan 8.230 nan 0.000 0.435 113 D N 0.332 120.798 120.400 0.110 0.000 2.117 113 D HA -0.147 4.760 4.640 0.444 0.000 0.197 113 D C 2.278 178.664 176.300 0.144 0.000 0.987 113 D CA 1.252 55.337 54.000 0.142 0.000 0.829 113 D CB -0.032 40.873 40.800 0.176 0.000 0.961 113 D HN 0.337 nan 8.370 nan 0.000 0.460 114 I N 1.000 121.647 120.570 0.128 0.000 2.286 114 I HA -0.154 4.282 4.170 0.444 0.000 0.248 114 I C 2.533 178.695 176.117 0.074 0.000 1.115 114 I CA 1.202 62.544 61.300 0.071 0.000 1.392 114 I CB -0.450 37.571 38.000 0.035 0.000 1.065 114 I HN 0.007 nan 8.210 nan 0.000 0.418 115 G N 0.281 109.146 108.800 0.108 0.000 2.450 115 G HA2 -0.220 4.006 3.960 0.444 0.000 0.220 115 G HA3 -0.220 4.006 3.960 0.444 0.000 0.220 115 G C 1.548 176.678 174.900 0.383 0.000 1.130 115 G CA 0.434 45.648 45.100 0.189 0.000 0.760 115 G HN 0.272 nan 8.290 nan 0.000 0.557 116 E N 0.744 121.120 120.200 0.292 0.000 2.110 116 E HA -0.050 4.567 4.350 0.444 0.000 0.193 116 E C 2.507 179.275 176.600 0.280 0.000 0.988 116 E CA 0.918 57.502 56.400 0.307 0.000 0.804 116 E CB -0.119 29.696 29.700 0.191 0.000 0.745 116 E HN 0.375 nan 8.360 nan 0.000 0.458 117 S N 0.022 115.814 115.700 0.153 0.000 2.535 117 S HA 0.066 4.803 4.470 0.444 0.000 0.214 117 S C 0.543 175.135 174.600 -0.013 0.000 0.980 117 S CA -0.265 57.961 58.200 0.043 0.000 0.907 117 S CB 0.160 63.381 63.200 0.036 0.000 0.790 117 S HN 0.203 nan 8.310 nan 0.000 0.510 118 N N 0.339 119.074 118.700 0.060 0.000 2.685 118 N HA 0.191 5.197 4.740 0.444 0.000 0.252 118 N C 0.004 175.615 175.510 0.168 0.000 1.261 118 N CA -0.150 52.920 53.050 0.034 0.000 0.768 118 N CB 0.420 38.898 38.487 -0.015 0.000 1.304 118 N HN 0.243 nan 8.380 nan 0.000 0.536 119 H N 0.376 119.515 119.070 0.115 0.000 2.521 119 H HA -0.045 4.777 4.556 0.444 0.000 0.286 119 H C 0.227 175.688 175.328 0.222 0.000 1.034 119 H CA 0.452 56.635 56.048 0.225 0.000 1.278 119 H CB 0.519 30.406 29.762 0.208 0.000 1.386 119 H HN 0.529 nan 8.280 nan 0.000 0.567 120 D N 1.323 121.878 120.400 0.258 0.000 2.324 120 D HA -0.022 4.884 4.640 0.444 0.000 0.235 120 D C 1.759 178.214 176.300 0.259 0.000 1.095 120 D CA 0.318 54.475 54.000 0.261 0.000 0.871 120 D CB 0.205 41.099 40.800 0.157 0.000 0.906 120 D HN 0.658 nan 8.370 nan 0.000 0.522 121 I N -3.305 117.261 120.570 -0.007 0.000 3.419 121 I HA 0.087 4.524 4.170 0.444 0.000 0.286 121 I C 0.014 175.948 176.117 -0.305 0.000 1.268 121 I CA 0.164 61.340 61.300 -0.206 0.000 1.414 121 I CB -0.088 37.700 38.000 -0.352 0.000 1.074 121 I HN -0.334 nan 8.210 nan 0.000 0.457 122 F N 0.388 120.416 119.950 0.130 0.000 2.432 122 F HA 0.484 5.277 4.527 0.443 0.000 0.329 122 F C 0.106 176.004 175.800 0.163 0.000 1.076 122 F CA -1.062 57.002 58.000 0.107 0.000 1.018 122 F CB 0.202 39.284 39.000 0.137 0.000 1.201 122 F HN -0.230 nan 8.300 nan 0.000 0.489 123 Y N 0.794 121.354 120.300 0.433 0.000 2.610 123 Y HA 0.253 5.068 4.550 0.443 0.000 0.332 123 Y C 0.622 176.727 175.900 0.341 0.000 1.201 123 Y CA 0.105 58.423 58.100 0.363 0.000 1.465 123 Y CB 0.195 38.858 38.460 0.339 0.000 1.283 123 Y HN 0.428 nan 8.280 nan 0.000 0.563 124 T N 4.913 119.789 114.554 0.536 0.000 2.886 124 T HA 0.275 4.891 4.350 0.444 0.000 0.292 124 T C -0.405 174.544 174.700 0.414 0.000 1.012 124 T CA -1.226 61.121 62.100 0.411 0.000 0.982 124 T CB 0.969 70.060 68.868 0.371 0.000 1.018 124 T HN 0.618 nan 8.240 nan 0.000 0.451 125 N N 1.734 120.598 118.700 0.273 0.000 2.447 125 N HA 0.264 5.271 4.740 0.444 0.000 0.271 125 N C 1.042 176.437 175.510 -0.193 0.000 1.226 125 N CA -0.923 52.212 53.050 0.142 0.000 0.980 125 N CB 0.870 39.420 38.487 0.105 0.000 1.206 125 N HN 0.519 nan 8.380 nan 0.000 0.558 126 R N -0.222 119.865 120.500 -0.688 0.000 2.105 126 R HA -0.045 4.561 4.340 0.444 0.000 0.239 126 R C 1.321 177.387 176.300 -0.390 0.000 1.135 126 R CA 1.573 57.081 56.100 -0.988 0.000 0.967 126 R CB -0.242 29.487 30.300 -0.951 0.000 0.861 126 R HN 0.659 nan 8.270 nan 0.000 0.442 127 S N -0.921 114.643 115.700 -0.226 0.000 2.555 127 S HA 0.048 4.784 4.470 0.444 0.000 0.230 127 S C 1.048 175.627 174.600 -0.034 0.000 0.978 127 S CA 0.841 58.979 58.200 -0.102 0.000 0.934 127 S CB 0.523 63.690 63.200 -0.055 0.000 0.766 127 S HN 0.716 nan 8.310 nan 0.000 0.533 128 G N 1.228 110.019 108.800 -0.015 0.000 2.132 128 G HA2 -0.230 3.997 3.960 0.444 0.000 0.234 128 G HA3 -0.230 3.997 3.960 0.444 0.000 0.234 128 G C 0.091 175.045 174.900 0.090 0.000 0.989 128 G CA 0.163 45.298 45.100 0.058 0.000 0.676 128 G HN 0.450 nan 8.290 nan 0.000 0.522 129 T N 2.268 116.878 114.554 0.093 0.000 2.832 129 T HA 0.532 5.148 4.350 0.444 0.000 0.296 129 T C 0.546 175.323 174.700 0.129 0.000 0.968 129 T CA -0.302 61.856 62.100 0.097 0.000 1.107 129 T CB 0.890 69.824 68.868 0.110 0.000 0.916 129 T HN 0.283 nan 8.240 nan 0.000 0.517 130 R N 3.487 124.037 120.500 0.083 0.000 2.312 130 R HA 0.321 4.928 4.340 0.444 0.000 0.311 130 R C -0.065 176.235 176.300 -0.001 0.000 1.004 130 R CA -0.684 55.475 56.100 0.099 0.000 0.902 130 R CB 0.515 30.853 30.300 0.064 0.000 1.073 130 R HN 0.489 nan 8.270 nan 0.000 0.457 131 N N 2.447 121.206 118.700 0.099 0.000 2.426 131 N HA 0.083 5.089 4.740 0.444 0.000 0.257 131 N C -0.212 175.257 175.510 -0.068 0.000 1.002 131 N CA -0.149 52.933 53.050 0.053 0.000 0.942 131 N CB 0.932 39.540 38.487 0.201 0.000 1.112 131 N HN 0.400 nan 8.380 nan 0.000 0.499 132 K N 1.981 122.191 120.400 -0.317 0.000 2.437 132 K HA 0.022 4.608 4.320 0.444 0.000 0.198 132 K C 1.051 177.647 176.600 -0.005 0.000 1.024 132 K CA 0.058 56.028 56.287 -0.529 0.000 1.148 132 K CB 0.420 32.486 32.500 -0.722 0.000 0.860 132 K HN 0.652 nan 8.250 nan 0.000 0.515 133 E N -0.051 120.231 120.200 0.136 0.000 2.435 133 E HA -0.096 4.520 4.350 0.444 0.000 0.195 133 E C -0.144 176.723 176.600 0.445 0.000 1.029 133 E CA 0.428 56.969 56.400 0.236 0.000 0.865 133 E CB 0.111 29.930 29.700 0.198 0.000 0.833 133 E HN 0.212 nan 8.360 nan 0.000 0.510 134 Y N -0.155 120.341 120.300 0.326 0.000 2.641 134 Y HA 0.337 5.154 4.550 0.444 0.000 0.333 134 Y C -1.681 174.376 175.900 0.261 0.000 1.174 134 Y CA -1.149 57.154 58.100 0.337 0.000 1.057 134 Y CB 1.281 39.940 38.460 0.330 0.000 1.322 134 Y HN -0.133 nan 8.280 nan 0.000 0.457 135 L N 3.757 124.701 121.223 -0.465 0.000 2.331 135 L HA 0.291 4.898 4.340 0.444 0.000 0.278 135 L C 0.672 177.235 176.870 -0.511 0.000 1.106 135 L CA -0.430 54.172 54.840 -0.397 0.000 0.824 135 L CB 1.194 42.993 42.059 -0.433 0.000 1.142 135 L HN 0.757 nan 8.230 nan 0.000 0.443 136 T N 1.522 115.731 114.554 -0.575 0.000 2.937 136 T HA -0.046 4.571 4.350 0.444 0.000 0.316 136 T C 1.121 175.572 174.700 -0.414 0.000 1.079 136 T CA -0.044 61.497 62.100 -0.931 0.000 1.131 136 T CB 0.967 69.577 68.868 -0.430 0.000 1.000 136 T HN 0.463 nan 8.240 nan 0.000 0.549 137 V N 4.571 124.308 119.914 -0.296 0.000 2.867 137 V HA 0.080 4.466 4.120 0.444 0.000 0.260 137 V C 2.212 178.287 176.094 -0.032 0.000 1.099 137 V CA 2.458 64.665 62.300 -0.155 0.000 1.122 137 V CB -1.144 30.526 31.823 -0.255 0.000 0.708 137 V HN 1.067 nan 8.190 nan 0.000 0.490 138 G N 0.004 108.804 108.800 -0.001 0.000 2.471 138 G HA2 -0.144 4.083 3.960 0.444 0.000 0.219 138 G HA3 -0.144 4.083 3.960 0.444 0.000 0.219 138 G C 1.291 176.121 174.900 -0.116 0.000 1.125 138 G CA 1.272 46.414 45.100 0.072 0.000 0.775 138 G HN 1.021 nan 8.290 nan 0.000 0.548 139 V N -2.772 117.012 119.914 -0.217 0.000 3.271 139 V HA 0.275 4.661 4.120 0.444 0.000 0.327 139 V C 1.275 177.301 176.094 -0.114 0.000 1.389 139 V CA 0.213 62.325 62.300 -0.313 0.000 1.156 139 V CB 0.381 32.004 31.823 -0.333 0.000 1.103 139 V HN -0.076 nan 8.190 nan 0.000 0.453 140 D N 2.892 123.259 120.400 -0.055 0.000 2.133 140 D HA -0.163 4.744 4.640 0.444 0.000 0.195 140 D C 1.220 177.496 176.300 -0.040 0.000 0.997 140 D CA 2.209 56.202 54.000 -0.013 0.000 0.840 140 D CB -0.198 40.656 40.800 0.090 0.000 0.947 140 D HN 0.713 nan 8.370 nan 0.000 0.452 141 N N 0.160 118.842 118.700 -0.030 0.000 2.401 141 N HA 0.073 5.079 4.740 0.444 0.000 0.264 141 N C -0.795 174.692 175.510 -0.038 0.000 1.238 141 N CA -0.153 52.883 53.050 -0.023 0.000 0.889 141 N CB 0.896 39.385 38.487 0.003 0.000 1.196 141 N HN -0.070 nan 8.380 nan 0.000 0.511 142 E N 1.677 121.827 120.200 -0.083 0.000 2.113 142 E HA 0.161 4.777 4.350 0.444 0.000 0.273 142 E C -2.250 174.283 176.600 -0.111 0.000 0.924 142 E CA -2.046 54.276 56.400 -0.129 0.000 0.764 142 E CB 1.615 31.128 29.700 -0.311 0.000 1.104 142 E HN 0.124 nan 8.360 nan 0.000 0.406 143 P HA 0.108 nan 4.420 nan 0.000 0.225 143 P C 0.629 177.858 177.300 -0.117 0.000 1.768 143 P CA 0.172 63.244 63.100 -0.047 0.000 0.943 143 P CB -0.669 31.023 31.700 -0.014 0.000 1.936 144 I N -4.886 115.501 120.570 -0.305 0.000 3.976 144 I HA 0.320 4.756 4.170 0.444 0.000 0.337 144 I C -0.391 175.345 176.117 -0.634 0.000 1.359 144 I CA -0.402 60.617 61.300 -0.468 0.000 1.098 144 I CB -0.275 37.364 38.000 -0.602 0.000 1.027 144 I HN -0.253 nan 8.210 nan 0.000 0.394 145 F N 3.441 123.350 119.950 -0.069 0.000 2.344 145 F HA 0.457 5.250 4.527 0.444 0.000 0.344 145 F C 0.357 176.178 175.800 0.035 0.000 1.140 145 F CA -0.845 57.127 58.000 -0.045 0.000 1.256 145 F CB -0.540 38.493 39.000 0.055 0.000 1.573 145 F HN 0.137 nan 8.300 nan 0.000 0.547 146 H N 0.927 120.105 119.070 0.179 0.000 2.655 146 H HA -0.198 4.624 4.556 0.444 0.000 0.313 146 H C 1.525 176.893 175.328 0.067 0.000 1.141 146 H CA 0.782 56.887 56.048 0.096 0.000 1.138 146 H CB -1.224 28.576 29.762 0.064 0.000 1.446 146 H HN 0.912 nan 8.280 nan 0.000 0.415 147 G N -0.918 107.959 108.800 0.128 0.000 2.284 147 G HA2 -0.298 3.928 3.960 0.444 0.000 0.230 147 G HA3 -0.298 3.928 3.960 0.444 0.000 0.230 147 G C 0.533 175.484 174.900 0.086 0.000 1.021 147 G CA 0.239 45.390 45.100 0.086 0.000 0.619 147 G HN 0.568 nan 8.290 nan 0.000 0.510 148 R N 1.267 121.853 120.500 0.143 0.000 2.536 148 R HA 0.598 5.204 4.340 0.444 0.000 0.279 148 R C 0.773 177.178 176.300 0.174 0.000 1.001 148 R CA 0.156 56.336 56.100 0.134 0.000 1.027 148 R CB 0.985 31.373 30.300 0.147 0.000 1.096 148 R HN 0.386 nan 8.270 nan 0.000 0.502 149 T N -1.836 112.767 114.554 0.083 0.000 2.847 149 T HA 0.323 4.940 4.350 0.444 0.000 0.279 149 T C 1.315 175.985 174.700 -0.050 0.000 0.984 149 T CA -0.380 61.763 62.100 0.072 0.000 0.988 149 T CB 1.545 70.402 68.868 -0.019 0.000 1.040 149 T HN 0.592 nan 8.240 nan 0.000 0.528 150 A N 0.543 123.265 122.820 -0.162 0.000 1.902 150 A HA 0.045 4.632 4.320 0.444 0.000 0.217 150 A C 2.298 179.266 177.584 -1.027 0.000 1.181 150 A CA 1.190 52.790 52.037 -0.729 0.000 0.623 150 A CB -1.080 17.539 19.000 -0.634 0.000 0.818 150 A HN 0.872 nan 8.150 nan 0.000 0.443 151 I N -0.445 119.818 120.570 -0.511 0.000 2.361 151 I HA -0.252 4.184 4.170 0.444 0.000 0.251 151 I C 2.418 178.364 176.117 -0.285 0.000 1.133 151 I CA 1.467 62.567 61.300 -0.334 0.000 1.413 151 I CB -0.458 37.477 38.000 -0.109 0.000 1.073 151 I HN 0.464 nan 8.210 nan 0.000 0.424 152 E N 0.960 121.028 120.200 -0.220 0.000 2.106 152 E HA -0.182 4.434 4.350 0.444 0.000 0.192 152 E C 2.301 178.820 176.600 -0.134 0.000 0.984 152 E CA 1.128 57.460 56.400 -0.112 0.000 0.806 152 E CB -0.025 29.653 29.700 -0.037 0.000 0.750 152 E HN 0.491 nan 8.360 nan 0.000 0.458 153 I N 0.571 120.966 120.570 -0.293 0.000 2.127 153 I HA -0.307 4.129 4.170 0.444 0.000 0.241 153 I C 2.128 178.062 176.117 -0.306 0.000 1.075 153 I CA 1.262 62.403 61.300 -0.266 0.000 1.334 153 I CB -0.414 37.269 38.000 -0.529 0.000 1.040 153 I HN 0.128 nan 8.210 nan 0.000 0.405 154 Y N 0.163 120.110 120.300 -0.588 0.000 2.224 154 Y HA -0.210 4.607 4.550 0.445 0.000 0.289 154 Y C 2.982 178.782 175.900 -0.167 0.000 1.146 154 Y CA 1.173 58.785 58.100 -0.814 0.000 1.182 154 Y CB -1.318 36.525 38.460 -1.029 0.000 0.983 154 Y HN 0.134 nan 8.280 nan 0.000 0.524 155 S N -0.250 115.462 115.700 0.020 0.000 2.355 155 S HA -0.154 4.583 4.470 0.444 0.000 0.222 155 S C 1.718 176.376 174.600 0.097 0.000 1.031 155 S CA 1.463 59.698 58.200 0.059 0.000 0.993 155 S CB -0.312 62.894 63.200 0.011 0.000 0.859 155 S HN 0.399 nan 8.310 nan 0.000 0.453 156 D N -0.204 120.274 120.400 0.130 0.000 2.144 156 D HA -0.082 4.824 4.640 0.444 0.000 0.199 156 D C 1.570 177.983 176.300 0.188 0.000 0.984 156 D CA 1.031 55.139 54.000 0.179 0.000 0.834 156 D CB -0.507 40.460 40.800 0.279 0.000 0.955 156 D HN 0.573 nan 8.370 nan 0.000 0.465 157 Y N 1.124 121.528 120.300 0.173 0.000 2.097 157 Y HA -0.207 4.609 4.550 0.443 0.000 0.282 157 Y C 2.440 178.451 175.900 0.186 0.000 1.152 157 Y CA 1.647 59.874 58.100 0.211 0.000 1.136 157 Y CB -0.203 38.549 38.460 0.487 0.000 0.975 157 Y HN -0.141 nan 8.280 nan 0.000 0.498 158 M N -0.186 119.637 119.600 0.372 0.000 2.159 158 M HA -0.231 4.515 4.480 0.444 0.000 0.263 158 M C 2.037 178.253 176.300 -0.139 0.000 1.063 158 M CA 1.774 57.180 55.300 0.176 0.000 1.110 158 M CB -0.284 32.438 32.600 0.203 0.000 1.374 158 M HN 0.173 nan 8.290 nan 0.000 0.411 159 K N -0.456 119.863 120.400 -0.135 0.000 2.057 159 K HA -0.094 4.493 4.320 0.444 0.000 0.206 159 K C 2.263 178.744 176.600 -0.197 0.000 1.050 159 K CA 1.495 57.660 56.287 -0.203 0.000 0.935 159 K CB -0.262 32.172 32.500 -0.109 0.000 0.715 159 K HN 0.164 nan 8.250 nan 0.000 0.439 160 S N 0.561 116.145 115.700 -0.194 0.000 2.382 160 S HA -0.153 4.584 4.470 0.444 0.000 0.228 160 S C 1.748 176.081 174.600 -0.445 0.000 1.027 160 S CA 0.866 58.926 58.200 -0.233 0.000 0.991 160 S CB -0.282 62.673 63.200 -0.407 0.000 0.823 160 S HN 0.328 nan 8.310 nan 0.000 0.469 161 F N 2.918 122.465 119.950 -0.673 0.000 2.102 161 F HA -0.014 4.779 4.527 0.444 0.000 0.298 161 F C 2.573 178.034 175.800 -0.566 0.000 1.105 161 F CA 1.883 59.265 58.000 -1.029 0.000 1.239 161 F CB -0.429 38.198 39.000 -0.622 0.000 0.991 161 F HN 0.103 nan 8.300 nan 0.000 0.474 162 R N 0.872 121.256 120.500 -0.193 0.000 2.081 162 R HA -0.184 4.422 4.340 0.444 0.000 0.235 162 R C 2.028 178.181 176.300 -0.246 0.000 1.131 162 R CA 2.222 58.230 56.100 -0.154 0.000 0.960 162 R CB -0.545 29.562 30.300 -0.322 0.000 0.856 162 R HN 0.446 nan 8.270 nan 0.000 0.436 163 E N -0.141 119.896 120.200 -0.272 0.000 2.047 163 E HA -0.085 4.531 4.350 0.444 0.000 0.191 163 E C 1.801 178.241 176.600 -0.267 0.000 0.987 163 E CA 1.032 57.303 56.400 -0.215 0.000 0.799 163 E CB -0.081 29.528 29.700 -0.153 0.000 0.752 163 E HN 0.423 nan 8.360 nan 0.000 0.449 164 N N -0.074 118.371 118.700 -0.424 0.000 2.457 164 N HA -0.036 4.970 4.740 0.444 0.000 0.180 164 N C 0.794 176.041 175.510 -0.439 0.000 1.050 164 N CA 0.714 53.505 53.050 -0.432 0.000 0.906 164 N CB 0.270 38.379 38.487 -0.631 0.000 0.968 164 N HN 0.173 nan 8.380 nan 0.000 0.445 165 M N 0.255 119.522 119.600 -0.554 0.000 2.484 165 M HA 0.130 4.877 4.480 0.444 0.000 0.307 165 M C 1.639 177.810 176.300 -0.214 0.000 1.149 165 M CA 0.082 55.154 55.300 -0.380 0.000 0.972 165 M CB -0.347 31.789 32.600 -0.774 0.000 1.400 165 M HN -0.021 nan 8.290 nan 0.000 0.508 166 S N 1.515 117.085 115.700 -0.216 0.000 2.387 166 S HA -0.206 4.530 4.470 0.444 0.000 0.230 166 S C 1.405 175.927 174.600 -0.129 0.000 1.035 166 S CA 1.968 60.087 58.200 -0.136 0.000 1.014 166 S CB -0.547 62.578 63.200 -0.126 0.000 0.836 166 S HN 0.570 nan 8.310 nan 0.000 0.466 167 D N 1.074 121.335 120.400 -0.231 0.000 2.149 167 D HA -0.104 4.803 4.640 0.444 0.000 0.201 167 D C 1.577 177.740 176.300 -0.228 0.000 0.972 167 D CA 0.785 54.619 54.000 -0.276 0.000 0.835 167 D CB -0.880 39.667 40.800 -0.421 0.000 0.966 167 D HN 0.481 nan 8.370 nan 0.000 0.476 168 F N 0.817 120.730 119.950 -0.063 0.000 2.186 168 F HA 0.103 4.896 4.527 0.443 0.000 0.299 168 F C 2.503 178.293 175.800 -0.016 0.000 1.090 168 F CA 0.489 58.467 58.000 -0.037 0.000 1.307 168 F CB -0.631 38.335 39.000 -0.057 0.000 1.019 168 F HN -0.085 nan 8.300 nan 0.000 0.489 169 L N -0.757 120.551 121.223 0.141 0.000 2.156 169 L HA -0.125 4.481 4.340 0.444 0.000 0.208 169 L C 2.541 179.455 176.870 0.073 0.000 1.095 169 L CA 0.934 55.838 54.840 0.107 0.000 0.770 169 L CB -0.532 41.589 42.059 0.103 0.000 0.914 169 L HN -0.011 nan 8.230 nan 0.000 0.439 170 E N 0.388 120.609 120.200 0.035 0.000 2.051 170 E HA -0.180 4.436 4.350 0.444 0.000 0.192 170 E C 2.353 178.972 176.600 0.032 0.000 0.991 170 E CA 1.686 58.096 56.400 0.017 0.000 0.799 170 E CB -0.125 29.562 29.700 -0.021 0.000 0.748 170 E HN 0.463 nan 8.360 nan 0.000 0.449 171 S N -0.967 114.759 115.700 0.044 0.000 2.547 171 S HA 0.038 4.774 4.470 0.444 0.000 0.235 171 S C 1.500 176.149 174.600 0.083 0.000 0.980 171 S CA 1.030 59.267 58.200 0.063 0.000 0.941 171 S CB -0.207 63.045 63.200 0.087 0.000 0.763 171 S HN 0.375 nan 8.310 nan 0.000 0.532 172 G N 0.659 109.512 108.800 0.088 0.000 2.143 172 G HA2 -0.265 3.961 3.960 0.444 0.000 0.248 172 G HA3 -0.265 3.961 3.960 0.444 0.000 0.248 172 G C 0.385 175.349 174.900 0.108 0.000 0.991 172 G CA 0.389 45.542 45.100 0.088 0.000 0.689 172 G HN 0.649 nan 8.290 nan 0.000 0.522 173 L N 0.200 121.503 121.223 0.134 0.000 2.056 173 L HA 0.374 4.981 4.340 0.444 0.000 0.207 173 L C 1.564 178.493 176.870 0.099 0.000 1.078 173 L CA 1.452 56.370 54.840 0.129 0.000 0.749 173 L CB -0.009 42.143 42.059 0.156 0.000 0.901 173 L HN 0.387 nan 8.230 nan 0.000 0.433 174 I N 1.257 121.884 120.570 0.095 0.000 2.337 174 I HA 0.080 4.516 4.170 0.444 0.000 0.291 174 I C 1.150 177.296 176.117 0.049 0.000 1.046 174 I CA -0.040 61.298 61.300 0.064 0.000 1.324 174 I CB 1.043 39.092 38.000 0.082 0.000 1.409 174 I HN 0.244 nan 8.210 nan 0.000 0.494 175 I N 1.804 122.394 120.570 0.035 0.000 3.783 175 I HA 0.297 4.733 4.170 0.444 0.000 0.310 175 I C -0.394 175.732 176.117 0.015 0.000 1.274 175 I CA 0.034 61.364 61.300 0.050 0.000 1.294 175 I CB 0.023 38.081 38.000 0.096 0.000 1.051 175 I HN 0.615 nan 8.210 nan 0.000 0.435 176 D N 0.317 120.683 120.400 -0.056 0.000 2.706 176 D HA 0.382 5.288 4.640 0.444 0.000 0.227 176 D C -1.153 175.031 176.300 -0.192 0.000 1.233 176 D CA -0.585 53.356 54.000 -0.099 0.000 0.768 176 D CB 1.246 42.024 40.800 -0.037 0.000 1.490 176 D HN -0.095 nan 8.370 nan 0.000 0.458 177 I N 1.172 121.574 120.570 -0.280 0.000 2.355 177 I HA 0.318 4.755 4.170 0.444 0.000 0.288 177 I C -0.073 175.893 176.117 -0.252 0.000 0.999 177 I CA -0.479 60.593 61.300 -0.381 0.000 1.163 177 I CB 1.091 38.657 38.000 -0.722 0.000 1.316 177 I HN 0.631 nan 8.210 nan 0.000 0.454 178 E N 6.396 126.465 120.200 -0.218 0.000 2.115 178 E HA 0.375 4.991 4.350 0.444 0.000 0.282 178 E C -1.146 175.355 176.600 -0.165 0.000 0.987 178 E CA -0.540 55.765 56.400 -0.159 0.000 0.797 178 E CB 1.303 30.921 29.700 -0.136 0.000 1.086 178 E HN 0.376 nan 8.360 nan 0.000 0.397 179 V N 4.486 124.328 119.914 -0.121 0.000 2.455 179 V HA 0.287 4.674 4.120 0.444 0.000 0.273 179 V C 0.981 177.021 176.094 -0.089 0.000 1.045 179 V CA -0.322 61.925 62.300 -0.088 0.000 0.976 179 V CB 1.030 32.821 31.823 -0.053 0.000 0.993 179 V HN 0.782 nan 8.190 nan 0.000 0.475 180 G N 4.202 112.950 108.800 -0.086 0.000 2.406 180 G HA2 0.437 4.663 3.960 0.444 0.000 0.251 180 G HA3 0.437 4.663 3.960 0.444 0.000 0.251 180 G C 0.128 175.014 174.900 -0.023 0.000 1.271 180 G CA -0.324 44.741 45.100 -0.058 0.000 0.859 180 G HN 0.759 nan 8.290 nan 0.000 0.540 181 L N 2.044 123.197 121.223 -0.117 0.000 3.333 181 L HA 0.459 5.066 4.340 0.444 0.000 0.299 181 L C 1.010 177.668 176.870 -0.353 0.000 1.256 181 L CA 0.238 55.033 54.840 -0.074 0.000 1.037 181 L CB 0.096 42.132 42.059 -0.039 0.000 1.423 181 L HN 0.887 nan 8.230 nan 0.000 0.605 182 G N -0.678 107.561 108.800 -0.935 0.000 2.344 182 G HA2 0.136 4.363 3.960 0.444 0.000 0.282 182 G HA3 0.136 4.363 3.960 0.444 0.000 0.282 182 G C -3.175 171.201 174.900 -0.873 0.000 1.281 182 G CA -0.769 43.396 45.100 -1.558 0.000 0.877 182 G HN -0.297 nan 8.290 nan 0.000 0.494 183 P HA 0.351 nan 4.420 nan 0.000 0.262 183 P C 0.652 177.764 177.300 -0.313 0.000 1.182 183 P CA 1.983 64.961 63.100 -0.203 0.000 0.761 183 P CB 1.052 32.651 31.700 -0.169 0.000 0.795 184 A N 3.841 126.487 122.820 -0.290 0.000 2.816 184 A HA -0.113 4.474 4.320 0.444 0.000 0.270 184 A C 1.634 178.770 177.584 -0.747 0.000 1.413 184 A CA 1.525 53.354 52.037 -0.347 0.000 0.866 184 A CB -2.417 16.522 19.000 -0.101 0.000 1.032 184 A HN 1.028 nan 8.150 nan 0.000 0.642 185 G N -2.090 105.922 108.800 -1.313 0.000 2.184 185 G HA2 -0.294 3.933 3.960 0.444 0.000 0.264 185 G HA3 -0.294 3.933 3.960 0.444 0.000 0.264 185 G C -0.112 174.580 174.900 -0.346 0.000 0.975 185 G CA 1.060 45.731 45.100 -0.716 0.000 0.642 185 G HN 1.332 nan 8.290 nan 0.000 0.536 186 E N -0.331 119.688 120.200 -0.302 0.000 2.313 186 E HA 0.510 5.126 4.350 0.444 0.000 0.272 186 E C -0.053 176.455 176.600 -0.154 0.000 1.038 186 E CA -0.994 55.317 56.400 -0.148 0.000 0.863 186 E CB 1.639 31.302 29.700 -0.061 0.000 1.060 186 E HN 0.176 nan 8.360 nan 0.000 0.402 187 L N 4.435 125.635 121.223 -0.038 0.000 2.385 187 L HA 0.169 4.775 4.340 0.444 0.000 0.285 187 L C -0.268 176.574 176.870 -0.046 0.000 1.125 187 L CA 0.760 55.583 54.840 -0.030 0.000 0.890 187 L CB -1.029 41.065 42.059 0.058 0.000 1.251 187 L HN 0.632 nan 8.230 nan 0.000 0.445 188 R N 2.221 122.561 120.500 -0.266 0.000 2.829 188 R HA 0.324 4.930 4.340 0.444 0.000 0.284 188 R C -1.625 174.351 176.300 -0.540 0.000 1.006 188 R CA -1.006 54.845 56.100 -0.416 0.000 0.844 188 R CB 0.281 30.412 30.300 -0.281 0.000 1.309 188 R HN 0.134 nan 8.270 nan 0.000 0.494 189 Y N 0.569 120.599 120.300 -0.449 0.000 2.335 189 Y HA 0.403 5.220 4.550 0.445 0.000 0.323 189 Y C -1.669 173.987 175.900 -0.407 0.000 1.224 189 Y CA -2.225 55.532 58.100 -0.571 0.000 1.241 189 Y CB 1.288 39.498 38.460 -0.416 0.000 1.235 189 Y HN 0.388 nan 8.280 nan 0.000 0.492 190 P HA 0.036 nan 4.420 nan 0.000 0.225 190 P C 0.050 177.283 177.300 -0.111 0.000 1.813 190 P CA 0.066 63.042 63.100 -0.206 0.000 1.013 190 P CB -0.077 31.570 31.700 -0.089 0.000 1.961 191 S N 0.270 115.933 115.700 -0.063 0.000 2.522 191 S HA -0.088 4.649 4.470 0.444 0.000 0.227 191 S C 0.665 175.323 174.600 0.095 0.000 0.986 191 S CA 0.075 58.330 58.200 0.092 0.000 0.929 191 S CB -0.971 62.296 63.200 0.111 0.000 0.769 191 S HN 0.427 nan 8.310 nan 0.000 0.529 192 Y N -0.049 120.063 120.300 -0.314 0.000 2.477 192 Y HA 0.603 5.419 4.550 0.443 0.000 0.340 192 Y C -3.216 172.363 175.900 -0.536 0.000 0.987 192 Y CA -3.785 53.828 58.100 -0.812 0.000 1.127 192 Y CB -0.183 37.272 38.460 -1.675 0.000 1.139 192 Y HN -0.018 nan 8.280 nan 0.000 0.637 193 P HA 0.032 nan 4.420 nan 0.000 0.276 193 P C 0.343 177.608 177.300 -0.059 0.000 1.253 193 P CA 0.106 63.062 63.100 -0.240 0.000 0.766 193 P CB 2.137 33.681 31.700 -0.259 0.000 0.845 194 Q N 3.448 123.285 119.800 0.063 0.000 2.119 194 Q HA -0.132 4.474 4.340 0.444 0.000 0.201 194 Q C 1.661 177.678 176.000 0.027 0.000 0.972 194 Q CA 2.176 58.057 55.803 0.130 0.000 0.847 194 Q CB -0.132 28.683 28.738 0.129 0.000 0.903 194 Q HN 0.558 nan 8.270 nan 0.000 0.433 195 S N 0.044 115.734 115.700 -0.016 0.000 2.419 195 S HA -0.164 4.572 4.470 0.444 0.000 0.233 195 S C 1.419 175.996 174.600 -0.039 0.000 1.016 195 S CA 1.122 59.305 58.200 -0.028 0.000 0.974 195 S CB -0.162 63.016 63.200 -0.037 0.000 0.786 195 S HN 0.467 nan 8.310 nan 0.000 0.492 196 Q N 0.569 120.315 119.800 -0.088 0.000 2.246 196 Q HA 0.380 4.987 4.340 0.444 0.000 0.202 196 Q C 1.152 177.118 176.000 -0.057 0.000 0.883 196 Q CA 0.214 55.964 55.803 -0.089 0.000 0.952 196 Q CB 0.432 29.065 28.738 -0.175 0.000 1.078 196 Q HN 0.767 nan 8.270 nan 0.000 0.493 197 G N 0.788 109.573 108.800 -0.024 0.000 2.194 197 G HA2 -0.269 3.958 3.960 0.444 0.000 0.236 197 G HA3 -0.269 3.958 3.960 0.444 0.000 0.236 197 G C -0.220 174.707 174.900 0.044 0.000 0.987 197 G CA -0.206 44.905 45.100 0.019 0.000 0.635 197 G HN 0.472 nan 8.290 nan 0.000 0.520 198 W N 2.087 123.299 121.300 -0.147 0.000 2.209 198 W HA 0.524 5.451 4.660 0.445 0.000 0.344 198 W C 0.284 176.804 176.519 0.003 0.000 1.285 198 W CA 0.763 58.078 57.345 -0.049 0.000 1.267 198 W CB 0.414 29.825 29.460 -0.080 0.000 1.167 198 W HN 0.235 nan 8.180 nan 0.000 0.574 199 E N 5.295 124.763 120.200 -1.220 0.000 2.290 199 E HA 0.127 4.743 4.350 0.444 0.000 0.274 199 E C -1.437 174.127 176.600 -1.727 0.000 0.889 199 E CA -1.237 54.448 56.400 -1.193 0.000 0.760 199 E CB 1.607 30.990 29.700 -0.528 0.000 1.206 199 E HN 0.313 nan 8.360 nan 0.000 0.419 200 F N 5.289 124.225 119.950 -1.690 0.000 2.607 200 F HA 0.109 4.902 4.527 0.443 0.000 0.374 200 F C -1.556 173.857 175.800 -0.645 0.000 1.104 200 F CA -0.970 56.349 58.000 -1.134 0.000 1.296 200 F CB 0.763 39.316 39.000 -0.745 0.000 1.085 200 F HN 0.241 nan 8.300 nan 0.000 0.584 201 P HA 0.224 nan 4.420 nan 0.000 0.228 201 P C -0.103 177.099 177.300 -0.163 0.000 1.873 201 P CA -0.216 62.075 63.100 -1.349 0.000 1.033 201 P CB 0.099 30.791 31.700 -1.680 0.000 1.707 202 G N 1.447 110.211 108.800 -0.060 0.000 2.484 202 G HA2 0.064 4.290 3.960 0.444 0.000 0.235 202 G HA3 0.064 4.290 3.960 0.444 0.000 0.235 202 G C 1.214 176.569 174.900 0.759 0.000 1.282 202 G CA -0.541 44.780 45.100 0.367 0.000 0.857 202 G HN 0.386 nan 8.290 nan 0.000 0.571 203 I N 0.450 121.243 120.570 0.372 0.000 2.756 203 I HA 0.260 4.696 4.170 0.444 0.000 0.262 203 I C 1.257 177.434 176.117 0.100 0.000 1.225 203 I CA 0.585 61.937 61.300 0.086 0.000 1.472 203 I CB -0.872 36.871 38.000 -0.428 0.000 1.094 203 I HN 0.961 nan 8.210 nan 0.000 0.454 204 G N 1.285 110.267 108.800 0.303 0.000 2.760 204 G HA2 -0.181 4.045 3.960 0.444 0.000 0.246 204 G HA3 -0.181 4.045 3.960 0.444 0.000 0.246 204 G C -0.784 174.112 174.900 -0.007 0.000 1.359 204 G CA -0.313 44.948 45.100 0.269 0.000 0.861 204 G HN 0.566 nan 8.290 nan 0.000 0.541 205 E N -1.156 119.022 120.200 -0.037 0.000 2.317 205 E HA 0.560 5.176 4.350 0.444 0.000 0.270 205 E C -0.725 175.797 176.600 -0.130 0.000 0.885 205 E CA -0.854 55.384 56.400 -0.270 0.000 0.760 205 E CB 1.486 30.834 29.700 -0.588 0.000 1.227 205 E HN 0.320 nan 8.360 nan 0.000 0.434 206 F N 1.594 121.515 119.950 -0.048 0.000 2.518 206 F HA 0.035 4.827 4.527 0.443 0.000 0.359 206 F C 1.251 177.125 175.800 0.122 0.000 1.118 206 F CA 0.177 58.138 58.000 -0.064 0.000 1.287 206 F CB 0.551 39.409 39.000 -0.237 0.000 1.132 206 F HN 0.211 nan 8.300 nan 0.000 0.587 207 Q N 2.847 122.837 119.800 0.317 0.000 2.324 207 Q HA 0.193 4.799 4.340 0.444 0.000 0.373 207 Q C -0.053 176.179 176.000 0.386 0.000 0.909 207 Q CA 0.027 56.034 55.803 0.340 0.000 1.135 207 Q CB 0.672 29.536 28.738 0.210 0.000 1.313 207 Q HN 0.763 nan 8.270 nan 0.000 0.417 208 C N -2.095 117.377 119.300 0.286 0.000 2.557 208 C HA 0.486 5.212 4.460 0.444 0.000 0.281 208 C C 0.488 175.450 174.990 -0.046 0.000 1.490 208 C CA -0.702 58.445 59.018 0.214 0.000 1.771 208 C CB -1.623 26.292 27.740 0.293 0.000 2.887 208 C HN 0.332 nan 8.230 nan 0.000 0.527 209 Y N 1.343 121.797 120.300 0.257 0.000 2.507 209 Y HA 0.206 5.023 4.550 0.444 0.000 0.254 209 Y C 0.931 176.947 175.900 0.194 0.000 1.171 209 Y CA -0.757 57.450 58.100 0.179 0.000 1.238 209 Y CB -0.286 38.238 38.460 0.106 0.000 1.148 209 Y HN 0.529 nan 8.280 nan 0.000 0.525 210 D N 0.015 120.628 120.400 0.355 0.000 2.368 210 D HA 0.009 4.916 4.640 0.444 0.000 0.240 210 D C 1.280 177.702 176.300 0.203 0.000 1.169 210 D CA -0.419 53.757 54.000 0.293 0.000 0.906 210 D CB 0.881 41.886 40.800 0.340 0.000 1.187 210 D HN 0.278 nan 8.370 nan 0.000 0.435 211 K N 0.431 120.871 120.400 0.065 0.000 2.113 211 K HA -0.306 4.280 4.320 0.444 0.000 0.208 211 K C 1.360 177.906 176.600 -0.090 0.000 1.047 211 K CA 1.217 57.459 56.287 -0.074 0.000 0.928 211 K CB -0.621 31.732 32.500 -0.246 0.000 0.716 211 K HN 0.522 nan 8.250 nan 0.000 0.446 212 Y N 1.635 122.011 120.300 0.127 0.000 2.114 212 Y HA -0.104 4.713 4.550 0.444 0.000 0.284 212 Y C 2.333 178.355 175.900 0.203 0.000 1.143 212 Y CA 1.214 59.393 58.100 0.132 0.000 1.135 212 Y CB -0.421 38.098 38.460 0.099 0.000 0.980 212 Y HN -0.075 nan 8.280 nan 0.000 0.499 213 L N -0.141 121.328 121.223 0.411 0.000 2.156 213 L HA -0.180 4.427 4.340 0.444 0.000 0.208 213 L C 2.472 179.606 176.870 0.439 0.000 1.095 213 L CA 1.242 56.380 54.840 0.497 0.000 0.770 213 L CB -0.427 41.950 42.059 0.530 0.000 0.914 213 L HN 0.180 nan 8.230 nan 0.000 0.439 214 K N 0.560 121.118 120.400 0.264 0.000 2.057 214 K HA -0.178 4.409 4.320 0.444 0.000 0.207 214 K C 2.110 178.812 176.600 0.170 0.000 1.049 214 K CA 1.356 57.743 56.287 0.166 0.000 0.931 214 K CB -0.032 32.538 32.500 0.117 0.000 0.714 214 K HN 0.264 nan 8.250 nan 0.000 0.440 215 A N 1.199 124.113 122.820 0.157 0.000 1.968 215 A HA -0.175 4.411 4.320 0.444 0.000 0.217 215 A C 1.925 179.609 177.584 0.166 0.000 1.169 215 A CA 1.710 53.821 52.037 0.123 0.000 0.638 215 A CB -0.507 18.549 19.000 0.093 0.000 0.812 215 A HN 0.481 nan 8.150 nan 0.000 0.446 216 D N -0.960 119.606 120.400 0.276 0.000 2.097 216 D HA -0.163 4.744 4.640 0.444 0.000 0.197 216 D C 1.730 178.215 176.300 0.308 0.000 0.984 216 D CA 1.326 55.545 54.000 0.366 0.000 0.826 216 D CB -0.257 40.879 40.800 0.559 0.000 0.973 216 D HN 0.342 nan 8.370 nan 0.000 0.460 217 F N 1.842 121.781 119.950 -0.019 0.000 2.134 217 F HA -0.068 4.725 4.527 0.443 0.000 0.299 217 F C 2.374 178.040 175.800 -0.224 0.000 1.097 217 F CA 1.413 59.064 58.000 -0.582 0.000 1.264 217 F CB -0.251 38.153 39.000 -0.993 0.000 1.001 217 F HN -0.153 nan 8.300 nan 0.000 0.479 218 K N 0.169 120.517 120.400 -0.087 0.000 2.103 218 K HA -0.172 4.414 4.320 0.444 0.000 0.207 218 K C 2.147 178.661 176.600 -0.144 0.000 1.048 218 K CA 1.255 57.468 56.287 -0.124 0.000 0.930 218 K CB -0.373 32.126 32.500 -0.002 0.000 0.716 218 K HN 0.339 nan 8.250 nan 0.000 0.444 219 A N 0.713 123.497 122.820 -0.059 0.000 1.929 219 A HA 0.014 4.600 4.320 0.444 0.000 0.216 219 A C 2.241 179.800 177.584 -0.041 0.000 1.176 219 A CA 1.450 53.471 52.037 -0.027 0.000 0.628 219 A CB -0.516 18.511 19.000 0.044 0.000 0.816 219 A HN 0.443 nan 8.150 nan 0.000 0.444 220 A N 0.134 122.927 122.820 -0.045 0.000 1.873 220 A HA -0.002 4.584 4.320 0.444 0.000 0.215 220 A C 2.304 179.867 177.584 -0.034 0.000 1.186 220 A CA 2.133 54.205 52.037 0.059 0.000 0.616 220 A CB -1.217 17.871 19.000 0.147 0.000 0.823 220 A HN 1.067 nan 8.150 nan 0.000 0.442 221 V N -2.287 117.418 119.914 -0.348 0.000 2.427 221 V HA -0.029 4.357 4.120 0.444 0.000 0.248 221 V C 2.548 178.414 176.094 -0.381 0.000 1.051 221 V CA 1.700 63.706 62.300 -0.489 0.000 1.048 221 V CB -1.558 29.931 31.823 -0.557 0.000 0.666 221 V HN 0.491 nan 8.190 nan 0.000 0.456 222 A N 0.889 123.549 122.820 -0.267 0.000 1.902 222 A HA -0.147 4.439 4.320 0.444 0.000 0.217 222 A C 2.434 179.905 177.584 -0.188 0.000 1.181 222 A CA 1.881 53.788 52.037 -0.217 0.000 0.623 222 A CB -0.573 18.340 19.000 -0.145 0.000 0.818 222 A HN 0.572 nan 8.150 nan 0.000 0.443 223 R N -0.546 119.881 120.500 -0.122 0.000 2.115 223 R HA -0.028 4.578 4.340 0.444 0.000 0.230 223 R C 2.019 178.261 176.300 -0.097 0.000 1.111 223 R CA 1.047 57.105 56.100 -0.071 0.000 0.976 223 R CB -0.389 29.917 30.300 0.009 0.000 0.870 223 R HN 0.473 nan 8.270 nan 0.000 0.445 224 A N 0.435 123.162 122.820 -0.155 0.000 2.252 224 A HA 0.200 4.787 4.320 0.444 0.000 0.207 224 A C 1.314 178.686 177.584 -0.352 0.000 1.194 224 A CA 0.681 52.603 52.037 -0.192 0.000 0.809 224 A CB -0.238 18.564 19.000 -0.330 0.000 0.814 224 A HN 0.451 nan 8.150 nan 0.000 0.482 225 G N -0.978 107.587 108.800 -0.391 0.000 2.160 225 G HA2 -0.234 3.993 3.960 0.444 0.000 0.251 225 G HA3 -0.234 3.993 3.960 0.444 0.000 0.251 225 G C 0.030 174.403 174.900 -0.879 0.000 1.008 225 G CA 0.452 45.237 45.100 -0.525 0.000 0.724 225 G HN 0.694 nan 8.290 nan 0.000 0.514 226 H N -0.447 118.204 119.070 -0.699 0.000 2.439 226 H HA 0.204 5.026 4.556 0.444 0.000 0.230 226 H C -1.649 173.261 175.328 -0.697 0.000 1.420 226 H CA -0.710 54.745 56.048 -0.990 0.000 1.305 226 H CB 1.399 29.846 29.762 -2.192 0.000 1.667 226 H HN 0.276 nan 8.280 nan 0.000 0.515 227 P HA -0.150 nan 4.420 nan 0.000 0.228 227 P C 1.273 178.499 177.300 -0.123 0.000 1.151 227 P CA 0.957 63.929 63.100 -0.214 0.000 0.770 227 P CB 0.434 32.031 31.700 -0.172 0.000 0.786 228 E N -1.296 118.831 120.200 -0.122 0.000 2.371 228 E HA -0.107 4.510 4.350 0.444 0.000 0.194 228 E C 0.155 176.859 176.600 0.173 0.000 1.012 228 E CA 0.117 56.523 56.400 0.010 0.000 0.860 228 E CB -0.661 29.052 29.700 0.022 0.000 0.811 228 E HN 0.166 nan 8.360 nan 0.000 0.502 229 W N 2.547 123.822 121.300 -0.043 0.000 2.253 229 W HA 0.261 5.187 4.660 0.443 0.000 0.322 229 W C 0.699 177.261 176.519 0.073 0.000 1.342 229 W CA -0.595 56.738 57.345 -0.019 0.000 1.218 229 W CB 0.281 29.689 29.460 -0.087 0.000 1.205 229 W HN -0.077 nan 8.180 nan 0.000 0.551 230 E N 1.896 122.275 120.200 0.299 0.000 2.281 230 E HA 0.410 5.026 4.350 0.444 0.000 0.262 230 E C -0.028 176.598 176.600 0.043 0.000 0.933 230 E CA -1.261 55.273 56.400 0.224 0.000 0.809 230 E CB 1.938 31.694 29.700 0.092 0.000 1.242 230 E HN 0.213 nan 8.360 nan 0.000 0.418 231 L N 1.763 122.868 121.223 -0.196 0.000 2.492 231 L HA 0.070 4.676 4.340 0.444 0.000 0.280 231 L C -1.905 174.633 176.870 -0.553 0.000 1.240 231 L CA -1.300 53.111 54.840 -0.716 0.000 0.831 231 L CB -0.385 41.240 42.059 -0.724 0.000 1.100 231 L HN 0.152 nan 8.230 nan 0.000 0.505 232 P HA -0.072 nan 4.420 nan 0.000 0.263 232 P C -0.440 176.689 177.300 -0.285 0.000 1.175 232 P CA 0.376 63.057 63.100 -0.697 0.000 0.761 232 P CB 0.364 31.295 31.700 -1.280 0.000 0.794 233 D N 1.168 121.454 120.400 -0.190 0.000 2.486 233 D HA -0.031 4.876 4.640 0.444 0.000 0.243 233 D C -0.217 176.032 176.300 -0.086 0.000 1.146 233 D CA 0.088 54.019 54.000 -0.116 0.000 0.821 233 D CB 0.204 40.957 40.800 -0.078 0.000 1.201 233 D HN 0.343 nan 8.370 nan 0.000 0.525 234 D N 0.971 121.336 120.400 -0.058 0.000 2.892 234 D HA 0.308 5.215 4.640 0.444 0.000 0.291 234 D C 0.713 177.035 176.300 0.036 0.000 1.341 234 D CA -0.601 53.397 54.000 -0.004 0.000 0.844 234 D CB 0.625 41.440 40.800 0.026 0.000 1.093 234 D HN 0.127 nan 8.370 nan 0.000 0.480 235 A N -0.069 122.733 122.820 -0.030 0.000 2.308 235 A HA 0.630 5.217 4.320 0.444 0.000 0.217 235 A C 1.416 179.026 177.584 0.044 0.000 1.216 235 A CA 0.378 52.427 52.037 0.019 0.000 0.864 235 A CB -0.296 18.653 19.000 -0.084 0.000 0.902 235 A HN 0.671 nan 8.150 nan 0.000 0.499 236 G N -0.291 108.500 108.800 -0.016 0.000 2.553 236 G HA2 -0.207 4.019 3.960 0.444 0.000 0.242 236 G HA3 -0.207 4.019 3.960 0.444 0.000 0.242 236 G C -0.222 174.618 174.900 -0.100 0.000 1.277 236 G CA 0.217 45.294 45.100 -0.038 0.000 0.910 236 G HN 0.598 nan 8.290 nan 0.000 0.576 237 K N -1.608 118.736 120.400 -0.093 0.000 2.378 237 K HA 0.592 5.179 4.320 0.444 0.000 0.244 237 K C 1.015 177.576 176.600 -0.065 0.000 1.039 237 K CA -0.852 55.340 56.287 -0.158 0.000 0.863 237 K CB 1.245 33.689 32.500 -0.094 0.000 1.326 237 K HN 0.384 nan 8.250 nan 0.000 0.460 238 Y N 0.781 121.144 120.300 0.104 0.000 2.108 238 Y HA -0.333 4.483 4.550 0.443 0.000 0.274 238 Y C 1.357 177.424 175.900 0.279 0.000 1.229 238 Y CA 2.051 60.301 58.100 0.249 0.000 1.129 238 Y CB -0.558 38.093 38.460 0.319 0.000 0.946 238 Y HN 0.599 nan 8.280 nan 0.000 0.509 239 N N -0.513 118.346 118.700 0.266 0.000 2.270 239 N HA -0.013 4.993 4.740 0.444 0.000 0.198 239 N C -0.215 175.327 175.510 0.053 0.000 1.117 239 N CA -0.295 52.816 53.050 0.102 0.000 0.845 239 N CB 0.202 38.690 38.487 0.003 0.000 0.980 239 N HN 0.242 nan 8.380 nan 0.000 0.486 240 D N 1.178 121.601 120.400 0.038 0.000 2.363 240 D HA 0.056 4.963 4.640 0.444 0.000 0.240 240 D C 0.293 176.554 176.300 -0.066 0.000 1.236 240 D CA 0.211 54.200 54.000 -0.019 0.000 0.927 240 D CB 1.468 42.244 40.800 -0.040 0.000 1.150 240 D HN -0.135 nan 8.370 nan 0.000 0.458 241 V N -1.560 118.279 119.914 -0.126 0.000 2.769 241 V HA 0.335 4.721 4.120 0.444 0.000 0.312 241 V C -1.717 174.119 176.094 -0.430 0.000 1.058 241 V CA -1.469 60.646 62.300 -0.308 0.000 0.952 241 V CB 1.593 33.341 31.823 -0.125 0.000 1.019 241 V HN 0.355 nan 8.190 nan 0.000 0.445 242 P HA -0.234 nan 4.420 nan 0.000 0.214 242 P C 1.176 178.359 177.300 -0.195 0.000 1.172 242 P CA 1.864 64.671 63.100 -0.488 0.000 0.925 242 P CB 0.189 31.490 31.700 -0.664 0.000 0.793 243 E N 0.093 120.185 120.200 -0.180 0.000 2.331 243 E HA -0.105 4.512 4.350 0.444 0.000 0.199 243 E C 1.872 178.447 176.600 -0.042 0.000 1.008 243 E CA 1.356 57.713 56.400 -0.071 0.000 0.843 243 E CB -0.791 28.882 29.700 -0.044 0.000 0.761 243 E HN 0.456 nan 8.360 nan 0.000 0.507 244 S N -0.249 115.415 115.700 -0.059 0.000 2.671 244 S HA 0.036 4.772 4.470 0.444 0.000 0.220 244 S C 0.827 175.421 174.600 -0.011 0.000 0.951 244 S CA 0.001 58.182 58.200 -0.031 0.000 0.932 244 S CB -0.344 62.835 63.200 -0.035 0.000 0.777 244 S HN 0.171 nan 8.310 nan 0.000 0.508 245 T N -3.619 110.941 114.554 0.010 0.000 2.924 245 T HA 0.718 5.334 4.350 0.444 0.000 0.291 245 T C 1.119 175.851 174.700 0.055 0.000 1.045 245 T CA -0.264 61.866 62.100 0.050 0.000 1.015 245 T CB 1.348 70.292 68.868 0.127 0.000 1.103 245 T HN 0.036 nan 8.240 nan 0.000 0.496 246 G N -0.274 108.558 108.800 0.052 0.000 2.464 246 G HA2 0.028 4.254 3.960 0.444 0.000 0.217 246 G HA3 0.028 4.254 3.960 0.444 0.000 0.217 246 G C 0.938 175.853 174.900 0.025 0.000 1.138 246 G CA -0.056 45.062 45.100 0.031 0.000 0.793 246 G HN 0.645 nan 8.290 nan 0.000 0.539 247 F N 0.453 120.328 119.950 -0.124 0.000 2.128 247 F HA 0.204 4.996 4.527 0.443 0.000 0.295 247 F C 1.776 177.372 175.800 -0.341 0.000 1.100 247 F CA 0.997 58.831 58.000 -0.277 0.000 1.260 247 F CB 0.138 38.860 39.000 -0.463 0.000 1.009 247 F HN 0.100 nan 8.300 nan 0.000 0.476 248 F N 0.735 120.728 119.950 0.070 0.000 2.727 248 F HA 0.145 4.938 4.527 0.443 0.000 0.302 248 F C 1.074 176.741 175.800 -0.221 0.000 1.097 248 F CA -0.288 57.579 58.000 -0.223 0.000 1.330 248 F CB -0.765 38.096 39.000 -0.232 0.000 1.084 248 F HN -0.179 nan 8.300 nan 0.000 0.578 249 K N -0.109 120.325 120.400 0.057 0.000 2.118 249 K HA 0.250 4.836 4.320 0.444 0.000 0.240 249 K C 0.664 177.331 176.600 0.113 0.000 1.035 249 K CA -0.525 55.789 56.287 0.046 0.000 0.899 249 K CB 0.476 32.992 32.500 0.028 0.000 1.085 249 K HN -0.084 nan 8.250 nan 0.000 0.498 250 S N 1.267 117.020 115.700 0.089 0.000 2.563 250 S HA -0.070 4.667 4.470 0.444 0.000 0.294 250 S C -0.006 174.644 174.600 0.082 0.000 1.279 250 S CA 0.208 58.472 58.200 0.107 0.000 1.069 250 S CB -0.768 62.468 63.200 0.060 0.000 0.828 250 S HN 0.832 nan 8.310 nan 0.000 0.497 251 N N 1.776 120.518 118.700 0.070 0.000 2.693 251 N HA -0.145 4.861 4.740 0.444 0.000 0.249 251 N C 0.388 175.879 175.510 -0.032 0.000 1.119 251 N CA 1.092 54.131 53.050 -0.019 0.000 0.717 251 N CB -1.806 36.668 38.487 -0.022 0.000 1.071 251 N HN 0.754 nan 8.380 nan 0.000 0.555 252 G N -0.338 108.487 108.800 0.043 0.000 2.553 252 G HA2 0.241 4.468 3.960 0.444 0.000 0.278 252 G HA3 0.241 4.468 3.960 0.444 0.000 0.278 252 G C 1.110 175.915 174.900 -0.158 0.000 1.349 252 G CA 0.506 45.600 45.100 -0.009 0.000 1.037 252 G HN 0.134 nan 8.290 nan 0.000 0.508 253 T N -0.137 114.249 114.554 -0.280 0.000 2.803 253 T HA -0.216 4.400 4.350 0.444 0.000 0.269 253 T C 1.992 176.266 174.700 -0.709 0.000 1.052 253 T CA 2.086 63.913 62.100 -0.455 0.000 1.136 253 T CB -0.428 68.189 68.868 -0.418 0.000 0.864 253 T HN 0.622 nan 8.240 nan 0.000 0.467 254 Y N 2.035 121.640 120.300 -1.159 0.000 2.569 254 Y HA 0.042 4.857 4.550 0.443 0.000 0.293 254 Y C 1.867 177.550 175.900 -0.363 0.000 1.144 254 Y CA 0.077 57.606 58.100 -0.951 0.000 1.321 254 Y CB -1.025 36.972 38.460 -0.770 0.000 0.982 254 Y HN 0.192 nan 8.280 nan 0.000 0.558 255 V N -1.685 117.768 119.914 -0.768 0.000 3.621 255 V HA 0.237 4.624 4.120 0.444 0.000 0.285 255 V C 0.788 176.688 176.094 -0.323 0.000 1.346 255 V CA 0.160 62.098 62.300 -0.603 0.000 1.104 255 V CB -1.269 30.179 31.823 -0.625 0.000 0.913 255 V HN 0.467 nan 8.190 nan 0.000 0.432 256 T N -2.944 111.429 114.554 -0.302 0.000 2.849 256 T HA 0.292 4.908 4.350 0.444 0.000 0.284 256 T C 0.965 175.547 174.700 -0.197 0.000 1.004 256 T CA 0.429 62.395 62.100 -0.225 0.000 1.021 256 T CB 1.814 70.536 68.868 -0.244 0.000 1.013 256 T HN 0.410 nan 8.240 nan 0.000 0.527 257 E N 0.432 120.539 120.200 -0.156 0.000 2.085 257 E HA -0.232 4.385 4.350 0.444 0.000 0.194 257 E C 2.042 178.444 176.600 -0.331 0.000 0.994 257 E CA 1.362 57.697 56.400 -0.108 0.000 0.801 257 E CB -0.087 29.619 29.700 0.010 0.000 0.743 257 E HN 0.767 nan 8.360 nan 0.000 0.453 258 K N -0.278 119.712 120.400 -0.684 0.000 2.026 258 K HA -0.121 4.465 4.320 0.444 0.000 0.208 258 K C 2.137 178.425 176.600 -0.520 0.000 1.048 258 K CA 1.497 57.016 56.287 -1.279 0.000 0.929 258 K CB -0.400 31.300 32.500 -1.332 0.000 0.713 258 K HN 0.192 nan 8.250 nan 0.000 0.439 259 G N 1.389 109.997 108.800 -0.321 0.000 2.421 259 G HA2 -0.248 3.979 3.960 0.444 0.000 0.216 259 G HA3 -0.248 3.979 3.960 0.444 0.000 0.216 259 G C 1.308 176.220 174.900 0.020 0.000 1.171 259 G CA 0.835 45.852 45.100 -0.137 0.000 0.775 259 G HN 0.312 nan 8.290 nan 0.000 0.543 260 K N -0.626 119.772 120.400 -0.003 0.000 2.209 260 K HA -0.014 4.572 4.320 0.444 0.000 0.204 260 K C 2.117 178.830 176.600 0.188 0.000 1.048 260 K CA 0.867 57.231 56.287 0.129 0.000 0.940 260 K CB -0.224 32.357 32.500 0.135 0.000 0.729 260 K HN 0.390 nan 8.250 nan 0.000 0.451 261 F N 0.814 120.790 119.950 0.043 0.000 2.163 261 F HA -0.156 4.638 4.527 0.446 0.000 0.297 261 F C 2.020 177.971 175.800 0.250 0.000 1.094 261 F CA 0.910 59.004 58.000 0.156 0.000 1.290 261 F CB -0.208 38.888 39.000 0.160 0.000 1.017 261 F HN -0.057 nan 8.300 nan 0.000 0.483 262 F N 1.112 121.235 119.950 0.288 0.000 2.069 262 F HA -0.207 4.588 4.527 0.446 0.000 0.298 262 F C 1.824 177.677 175.800 0.088 0.000 1.113 262 F CA 1.932 60.064 58.000 0.220 0.000 1.214 262 F CB -0.872 38.069 39.000 -0.099 0.000 0.978 262 F HN -0.044 nan 8.300 nan 0.000 0.474 263 L N -0.305 120.693 121.223 -0.375 0.000 2.079 263 L HA -0.237 4.370 4.340 0.444 0.000 0.210 263 L C 2.341 178.922 176.870 -0.482 0.000 1.081 263 L CA 1.813 56.231 54.840 -0.702 0.000 0.752 263 L CB -1.272 40.117 42.059 -1.116 0.000 0.896 263 L HN 0.200 nan 8.230 nan 0.000 0.433 264 T N -1.493 112.957 114.554 -0.174 0.000 2.812 264 T HA -0.218 4.398 4.350 0.444 0.000 0.264 264 T C 1.351 176.017 174.700 -0.056 0.000 1.042 264 T CA 1.311 63.436 62.100 0.040 0.000 1.140 264 T CB -0.312 68.598 68.868 0.069 0.000 0.870 264 T HN 0.537 nan 8.240 nan 0.000 0.445 265 W N 0.796 121.914 121.300 -0.304 0.000 2.381 265 W HA -0.147 4.782 4.660 0.447 0.000 0.301 265 W C 2.022 178.467 176.519 -0.123 0.000 1.205 265 W CA 0.646 57.867 57.345 -0.208 0.000 1.285 265 W CB -0.594 28.806 29.460 -0.099 0.000 1.133 265 W HN 0.241 nan 8.180 nan 0.000 0.521 266 Y N 1.895 121.894 120.300 -0.503 0.000 2.145 266 Y HA -0.261 4.556 4.550 0.445 0.000 0.286 266 Y C 2.901 178.580 175.900 -0.370 0.000 1.145 266 Y CA 2.938 60.601 58.100 -0.728 0.000 1.148 266 Y CB -0.899 36.970 38.460 -0.984 0.000 0.981 266 Y HN 0.062 nan 8.280 nan 0.000 0.507 267 S N -0.891 114.697 115.700 -0.186 0.000 2.406 267 S HA -0.150 4.586 4.470 0.444 0.000 0.228 267 S C 1.724 176.246 174.600 -0.130 0.000 1.020 267 S CA 1.153 59.288 58.200 -0.108 0.000 0.965 267 S CB -0.810 62.431 63.200 0.067 0.000 0.798 267 S HN 0.599 nan 8.310 nan 0.000 0.488 268 N N 1.391 119.998 118.700 -0.155 0.000 2.244 268 N HA -0.034 4.973 4.740 0.444 0.000 0.183 268 N C 1.490 176.893 175.510 -0.179 0.000 1.016 268 N CA 0.799 53.770 53.050 -0.131 0.000 0.866 268 N CB -0.028 38.391 38.487 -0.114 0.000 0.980 268 N HN 0.256 nan 8.380 nan 0.000 0.430 269 K N 1.193 121.402 120.400 -0.317 0.000 2.103 269 K HA -0.090 4.497 4.320 0.444 0.000 0.207 269 K C 1.942 178.426 176.600 -0.193 0.000 1.048 269 K CA 0.752 56.863 56.287 -0.294 0.000 0.930 269 K CB -0.399 31.843 32.500 -0.432 0.000 0.716 269 K HN 0.319 nan 8.250 nan 0.000 0.444 270 L N 0.297 121.382 121.223 -0.231 0.000 2.109 270 L HA -0.090 4.516 4.340 0.444 0.000 0.207 270 L C 2.441 179.295 176.870 -0.026 0.000 1.086 270 L CA 0.604 55.342 54.840 -0.171 0.000 0.760 270 L CB -0.439 41.475 42.059 -0.242 0.000 0.910 270 L HN 0.065 nan 8.230 nan 0.000 0.437 271 L N -0.053 121.150 121.223 -0.033 0.000 2.012 271 L HA -0.240 4.367 4.340 0.444 0.000 0.210 271 L C 2.335 179.213 176.870 0.013 0.000 1.073 271 L CA 1.268 56.108 54.840 0.001 0.000 0.748 271 L CB -0.549 41.507 42.059 -0.005 0.000 0.891 271 L HN 0.385 nan 8.230 nan 0.000 0.431 272 N N -1.313 117.391 118.700 0.007 0.000 2.331 272 N HA -0.182 4.824 4.740 0.444 0.000 0.180 272 N C 1.759 177.297 175.510 0.047 0.000 1.019 272 N CA 0.885 53.949 53.050 0.023 0.000 0.881 272 N CB -0.227 38.268 38.487 0.014 0.000 0.972 272 N HN 0.421 nan 8.380 nan 0.000 0.435 273 H N 0.459 119.498 119.070 -0.052 0.000 2.293 273 H HA -0.006 4.816 4.556 0.444 0.000 0.300 273 H C 2.033 177.339 175.328 -0.036 0.000 1.082 273 H CA 2.183 58.207 56.048 -0.040 0.000 1.308 273 H CB -0.550 29.172 29.762 -0.067 0.000 1.375 273 H HN 0.171 nan 8.280 nan 0.000 0.495 274 G N -0.532 108.230 108.800 -0.063 0.000 2.402 274 G HA2 -0.281 3.946 3.960 0.444 0.000 0.216 274 G HA3 -0.281 3.946 3.960 0.444 0.000 0.216 274 G C 1.559 176.375 174.900 -0.140 0.000 1.162 274 G CA 0.902 45.920 45.100 -0.137 0.000 0.777 274 G HN 0.501 nan 8.290 nan 0.000 0.539 275 D N 0.269 120.644 120.400 -0.042 0.000 2.104 275 D HA -0.102 4.804 4.640 0.444 0.000 0.194 275 D C 2.626 178.925 176.300 -0.001 0.000 0.994 275 D CA 1.153 55.179 54.000 0.043 0.000 0.830 275 D CB -0.162 40.696 40.800 0.095 0.000 0.959 275 D HN 0.411 nan 8.370 nan 0.000 0.452 276 Q N -0.530 119.252 119.800 -0.030 0.000 2.079 276 Q HA -0.062 4.545 4.340 0.444 0.000 0.200 276 Q C 2.468 178.423 176.000 -0.075 0.000 0.974 276 Q CA 0.935 56.721 55.803 -0.029 0.000 0.840 276 Q CB 0.039 28.766 28.738 -0.020 0.000 0.898 276 Q HN 0.423 nan 8.270 nan 0.000 0.430 277 I N 0.333 120.811 120.570 -0.153 0.000 2.439 277 I HA -0.230 4.206 4.170 0.444 0.000 0.251 277 I C 2.021 178.044 176.117 -0.156 0.000 1.139 277 I CA 0.761 61.969 61.300 -0.154 0.000 1.438 277 I CB -0.087 37.758 38.000 -0.259 0.000 1.085 277 I HN 0.197 nan 8.210 nan 0.000 0.427 278 L N 0.233 121.291 121.223 -0.276 0.000 2.141 278 L HA -0.207 4.399 4.340 0.444 0.000 0.209 278 L C 2.120 178.809 176.870 -0.301 0.000 1.094 278 L CA 1.071 55.647 54.840 -0.440 0.000 0.763 278 L CB -0.594 40.867 42.059 -0.998 0.000 0.908 278 L HN 0.277 nan 8.230 nan 0.000 0.437 279 D N 0.028 120.354 120.400 -0.122 0.000 2.123 279 D HA -0.190 4.716 4.640 0.444 0.000 0.196 279 D C 2.078 178.409 176.300 0.050 0.000 0.992 279 D CA 1.184 55.242 54.000 0.096 0.000 0.833 279 D CB 0.047 40.908 40.800 0.103 0.000 0.954 279 D HN 0.293 nan 8.370 nan 0.000 0.455 280 E N 0.483 120.690 120.200 0.012 0.000 2.204 280 E HA -0.055 4.561 4.350 0.444 0.000 0.194 280 E C 2.016 178.640 176.600 0.040 0.000 0.989 280 E CA 0.480 56.892 56.400 0.020 0.000 0.824 280 E CB -0.184 29.523 29.700 0.011 0.000 0.756 280 E HN 0.220 nan 8.360 nan 0.000 0.477 281 A N 1.630 124.488 122.820 0.063 0.000 1.929 281 A HA -0.129 4.457 4.320 0.444 0.000 0.216 281 A C 1.997 179.714 177.584 0.222 0.000 1.176 281 A CA 1.010 53.154 52.037 0.178 0.000 0.628 281 A CB -0.347 18.745 19.000 0.153 0.000 0.816 281 A HN 0.130 nan 8.150 nan 0.000 0.444 282 N N 0.009 118.799 118.700 0.151 0.000 2.166 282 N HA -0.121 4.885 4.740 0.444 0.000 0.186 282 N C 1.633 177.219 175.510 0.127 0.000 1.019 282 N CA 1.373 54.528 53.050 0.176 0.000 0.856 282 N CB -0.166 38.440 38.487 0.198 0.000 0.993 282 N HN 0.559 nan 8.380 nan 0.000 0.426 283 K N 0.840 121.284 120.400 0.073 0.000 2.031 283 K HA 0.056 4.642 4.320 0.444 0.000 0.205 283 K C 2.178 178.754 176.600 -0.040 0.000 1.049 283 K CA 0.997 57.299 56.287 0.024 0.000 0.939 283 K CB -0.109 32.398 32.500 0.011 0.000 0.717 283 K HN 0.055 nan 8.250 nan 0.000 0.438 284 A N 0.881 123.633 122.820 -0.113 0.000 1.908 284 A HA -0.141 4.446 4.320 0.444 0.000 0.218 284 A C 1.464 178.726 177.584 -0.536 0.000 1.181 284 A CA 1.471 53.284 52.037 -0.373 0.000 0.627 284 A CB -0.511 18.155 19.000 -0.556 0.000 0.818 284 A HN 0.264 nan 8.150 nan 0.000 0.445 285 F N -1.062 118.914 119.950 0.042 0.000 2.639 285 F HA 0.339 5.132 4.527 0.444 0.000 0.300 285 F C 0.368 176.192 175.800 0.039 0.000 1.109 285 F CA -1.191 56.834 58.000 0.043 0.000 1.335 285 F CB -0.196 38.834 39.000 0.049 0.000 1.014 285 F HN 0.094 nan 8.300 nan 0.000 0.537 286 L N 1.258 122.556 121.223 0.125 0.000 2.640 286 L HA 0.271 4.877 4.340 0.444 0.000 0.280 286 L C 1.257 178.176 176.870 0.082 0.000 1.229 286 L CA 1.109 56.007 54.840 0.097 0.000 0.919 286 L CB -0.061 42.031 42.059 0.055 0.000 1.168 286 L HN 0.526 nan 8.230 nan 0.000 0.496 287 G N 2.305 111.151 108.800 0.076 0.000 2.284 287 G HA2 -0.301 3.925 3.960 0.444 0.000 0.247 287 G HA3 -0.301 3.925 3.960 0.444 0.000 0.247 287 G C 0.625 175.565 174.900 0.067 0.000 1.012 287 G CA 0.093 45.227 45.100 0.056 0.000 0.618 287 G HN 0.885 nan 8.290 nan 0.000 0.521 288 C N 1.390 120.754 119.300 0.107 0.000 2.689 288 C HA 0.445 5.171 4.460 0.444 0.000 0.409 288 C C 1.294 176.334 174.990 0.084 0.000 1.293 288 C CA -0.028 59.057 59.018 0.112 0.000 2.136 288 C CB 0.707 28.563 27.740 0.193 0.000 2.719 288 C HN 0.459 nan 8.230 nan 0.000 0.644 289 K N 1.937 122.378 120.400 0.067 0.000 2.307 289 K HA 0.382 4.968 4.320 0.444 0.000 0.240 289 K C -0.215 176.418 176.600 0.054 0.000 1.214 289 K CA 0.013 56.332 56.287 0.054 0.000 1.149 289 K CB -0.144 32.384 32.500 0.047 0.000 1.668 289 K HN 0.626 nan 8.250 nan 0.000 0.314 290 V N -2.350 117.591 119.914 0.044 0.000 3.159 290 V HA 0.547 4.933 4.120 0.444 0.000 0.308 290 V C -1.147 174.956 176.094 0.013 0.000 1.190 290 V CA -1.323 60.986 62.300 0.014 0.000 1.037 290 V CB 2.309 34.093 31.823 -0.064 0.000 1.060 290 V HN 0.052 nan 8.190 nan 0.000 0.437 291 K N 1.894 122.299 120.400 0.008 0.000 2.208 291 K HA 0.710 5.297 4.320 0.444 0.000 0.247 291 K C -0.890 175.686 176.600 -0.040 0.000 0.953 291 K CA -0.580 55.713 56.287 0.011 0.000 0.837 291 K CB 2.339 34.867 32.500 0.046 0.000 1.131 291 K HN 0.755 nan 8.250 nan 0.000 0.431 292 L N 1.031 122.240 121.223 -0.024 0.000 2.399 292 L HA 0.702 5.308 4.340 0.444 0.000 0.265 292 L C 0.124 176.966 176.870 -0.046 0.000 1.089 292 L CA -0.699 54.109 54.840 -0.053 0.000 0.802 292 L CB 1.511 43.565 42.059 -0.009 0.000 1.180 292 L HN 0.719 nan 8.230 nan 0.000 0.454 293 A N 2.136 124.916 122.820 -0.066 0.000 2.610 293 A HA 0.837 5.423 4.320 0.444 0.000 0.291 293 A C -1.217 176.331 177.584 -0.061 0.000 1.086 293 A CA -0.498 51.510 52.037 -0.049 0.000 0.677 293 A CB 1.820 20.800 19.000 -0.034 0.000 1.278 293 A HN 0.697 nan 8.150 nan 0.000 0.414 294 I N -2.222 118.323 120.570 -0.043 0.000 3.174 294 I HA 0.915 5.352 4.170 0.444 0.000 0.313 294 I C -0.905 175.201 176.117 -0.018 0.000 1.155 294 I CA -1.136 60.137 61.300 -0.045 0.000 0.977 294 I CB 2.231 40.206 38.000 -0.042 0.000 1.248 294 I HN 0.490 nan 8.210 nan 0.000 0.453 295 K N 2.606 122.994 120.400 -0.019 0.000 2.274 295 K HA 0.676 5.262 4.320 0.444 0.000 0.262 295 K C -1.755 174.879 176.600 0.055 0.000 0.961 295 K CA -0.571 55.721 56.287 0.009 0.000 0.833 295 K CB 1.769 34.250 32.500 -0.031 0.000 1.102 295 K HN 0.590 nan 8.250 nan 0.000 0.436 296 V N 3.268 123.257 119.914 0.125 0.000 2.435 296 V HA 0.384 4.770 4.120 0.444 0.000 0.290 296 V C 0.037 176.272 176.094 0.235 0.000 1.030 296 V CA -0.833 61.585 62.300 0.197 0.000 0.881 296 V CB 1.560 33.465 31.823 0.136 0.000 0.983 296 V HN 0.907 nan 8.190 nan 0.000 0.445 297 S N 3.159 119.035 115.700 0.293 0.000 2.585 297 S HA 0.463 5.199 4.470 0.444 0.000 0.273 297 S C 0.530 175.233 174.600 0.171 0.000 1.339 297 S CA 0.043 58.376 58.200 0.221 0.000 1.028 297 S CB 0.822 64.215 63.200 0.321 0.000 0.906 297 S HN 1.077 nan 8.310 nan 0.000 0.528 298 G N 3.908 112.668 108.800 -0.067 0.000 2.800 298 G HA2 0.482 4.709 3.960 0.444 0.000 0.340 298 G HA3 0.482 4.709 3.960 0.444 0.000 0.340 298 G C -0.417 174.465 174.900 -0.031 0.000 1.089 298 G CA -0.488 44.511 45.100 -0.167 0.000 1.144 298 G HN 0.632 nan 8.290 nan 0.000 0.461 299 I N 3.778 124.289 120.570 -0.098 0.000 2.276 299 I HA 0.150 4.586 4.170 0.444 0.000 0.290 299 I C 0.996 176.858 176.117 -0.425 0.000 1.109 299 I CA -0.707 60.188 61.300 -0.676 0.000 1.229 299 I CB -0.059 37.624 38.000 -0.528 0.000 1.452 299 I HN 0.744 nan 8.210 nan 0.000 0.497 300 H N 3.129 122.075 119.070 -0.207 0.000 2.563 300 H HA 0.084 4.906 4.556 0.443 0.000 0.264 300 H C 0.113 175.557 175.328 0.193 0.000 0.957 300 H CA -0.703 55.375 56.048 0.050 0.000 1.173 300 H CB -0.371 29.450 29.762 0.098 0.000 1.420 300 H HN 0.540 nan 8.280 nan 0.000 0.551 301 W N -0.343 120.840 121.300 -0.196 0.000 2.287 301 W HA 0.332 5.260 4.660 0.446 0.000 0.313 301 W C -0.560 175.877 176.519 -0.136 0.000 1.267 301 W CA -1.352 55.831 57.345 -0.269 0.000 1.201 301 W CB 0.217 29.379 29.460 -0.495 0.000 1.196 301 W HN 0.313 nan 8.180 nan 0.000 0.536 302 W N 0.841 122.206 121.300 0.108 0.000 1.814 302 W HA -0.366 4.559 4.660 0.443 0.000 0.259 302 W C 1.391 177.830 176.519 -0.133 0.000 1.042 302 W CA 0.547 57.867 57.345 -0.042 0.000 0.450 302 W CB -2.286 27.107 29.460 -0.112 0.000 2.061 302 W HN 0.693 nan 8.180 nan 0.000 1.213 303 Y N 1.692 121.983 120.300 -0.014 0.000 2.333 303 Y HA -0.124 4.692 4.550 0.442 0.000 0.290 303 Y C 2.129 177.881 175.900 -0.247 0.000 1.144 303 Y CA 2.113 60.161 58.100 -0.086 0.000 1.228 303 Y CB -0.024 38.487 38.460 0.085 0.000 0.985 303 Y HN -0.193 nan 8.280 nan 0.000 0.542 304 K N 0.599 121.000 120.400 0.002 0.000 2.486 304 K HA 0.060 4.647 4.320 0.444 0.000 0.194 304 K C 0.216 176.773 176.600 -0.072 0.000 1.033 304 K CA 0.711 56.989 56.287 -0.015 0.000 1.004 304 K CB -0.421 32.113 32.500 0.057 0.000 0.798 304 K HN 0.269 nan 8.250 nan 0.000 0.495 305 V N -2.696 117.144 119.914 -0.124 0.000 2.919 305 V HA 0.284 4.670 4.120 0.444 0.000 0.316 305 V C 1.205 177.221 176.094 -0.129 0.000 1.077 305 V CA -0.902 61.370 62.300 -0.046 0.000 0.977 305 V CB 1.930 33.816 31.823 0.104 0.000 1.039 305 V HN -0.028 nan 8.190 nan 0.000 0.441 306 E N 1.881 122.096 120.200 0.026 0.000 2.147 306 E HA -0.246 4.370 4.350 0.444 0.000 0.199 306 E C 1.753 178.511 176.600 0.263 0.000 1.005 306 E CA 2.136 58.630 56.400 0.156 0.000 0.810 306 E CB -0.080 29.730 29.700 0.184 0.000 0.736 306 E HN 0.952 nan 8.360 nan 0.000 0.460 307 N N -0.016 118.732 118.700 0.081 0.000 2.409 307 N HA -0.164 4.842 4.740 0.444 0.000 0.179 307 N C -0.140 175.452 175.510 0.137 0.000 1.032 307 N CA 0.625 53.641 53.050 -0.058 0.000 0.898 307 N CB -0.264 38.036 38.487 -0.312 0.000 0.971 307 N HN 0.262 nan 8.380 nan 0.000 0.441 308 H N 0.207 119.282 119.070 0.008 0.000 2.557 308 H HA -0.160 4.663 4.556 0.445 0.000 0.319 308 H C 1.378 176.683 175.328 -0.038 0.000 1.102 308 H CA 0.385 56.458 56.048 0.042 0.000 1.126 308 H CB -1.149 28.654 29.762 0.068 0.000 1.498 308 H HN 0.540 nan 8.280 nan 0.000 0.411 309 A N 0.767 123.462 122.820 -0.208 0.000 1.917 309 A HA -0.110 4.476 4.320 0.444 0.000 0.219 309 A C 2.532 179.807 177.584 -0.514 0.000 1.182 309 A CA 2.076 53.653 52.037 -0.766 0.000 0.633 309 A CB -0.598 17.581 19.000 -1.368 0.000 0.819 309 A HN 0.649 nan 8.150 nan 0.000 0.448 310 A N -0.400 122.283 122.820 -0.228 0.000 1.933 310 A HA -0.169 4.417 4.320 0.444 0.000 0.218 310 A C 1.916 179.391 177.584 -0.182 0.000 1.175 310 A CA 1.722 53.631 52.037 -0.213 0.000 0.628 310 A CB -0.504 18.230 19.000 -0.443 0.000 0.814 310 A HN 0.658 nan 8.150 nan 0.000 0.444 311 E N -0.638 119.537 120.200 -0.040 0.000 2.072 311 E HA -0.122 4.494 4.350 0.444 0.000 0.191 311 E C 1.801 178.493 176.600 0.154 0.000 0.985 311 E CA 0.963 57.444 56.400 0.135 0.000 0.801 311 E CB -0.216 29.665 29.700 0.303 0.000 0.750 311 E HN 0.441 nan 8.360 nan 0.000 0.452 312 L N 0.773 122.105 121.223 0.182 0.000 2.046 312 L HA -0.168 4.438 4.340 0.444 0.000 0.208 312 L C 2.661 179.726 176.870 0.326 0.000 1.077 312 L CA 2.022 57.057 54.840 0.325 0.000 0.747 312 L CB -0.892 41.489 42.059 0.537 0.000 0.896 312 L HN 0.279 nan 8.230 nan 0.000 0.432 313 T N -4.080 110.473 114.554 -0.001 0.000 2.995 313 T HA -0.013 4.603 4.350 0.444 0.000 0.269 313 T C 1.832 176.621 174.700 0.149 0.000 1.091 313 T CA 0.721 62.697 62.100 -0.207 0.000 1.128 313 T CB -0.379 68.181 68.868 -0.512 0.000 0.891 313 T HN 0.226 nan 8.240 nan 0.000 0.492 314 A N 1.132 123.998 122.820 0.076 0.000 2.066 314 A HA 0.531 5.117 4.320 0.444 0.000 0.218 314 A C 2.189 179.720 177.584 -0.090 0.000 1.157 314 A CA 1.056 53.084 52.037 -0.015 0.000 0.670 314 A CB -0.920 18.000 19.000 -0.134 0.000 0.804 314 A HN 1.313 nan 8.150 nan 0.000 0.453 315 G N -3.263 105.554 108.800 0.029 0.000 2.205 315 G HA2 -0.158 4.068 3.960 0.444 0.000 0.180 315 G HA3 -0.158 4.068 3.960 0.444 0.000 0.180 315 G C -0.266 174.567 174.900 -0.112 0.000 1.004 315 G CA -0.028 45.035 45.100 -0.062 0.000 0.670 315 G HN 0.344 nan 8.290 nan 0.000 0.496 316 Y N 0.961 121.326 120.300 0.109 0.000 2.454 316 Y HA 0.458 5.277 4.550 0.447 0.000 0.345 316 Y C 0.536 176.461 175.900 0.041 0.000 0.970 316 Y CA -1.881 56.196 58.100 -0.039 0.000 1.204 316 Y CB 0.330 38.690 38.460 -0.166 0.000 1.122 316 Y HN 0.272 nan 8.280 nan 0.000 0.514 317 Y N 4.525 124.844 120.300 0.031 0.000 2.603 317 Y HA 0.101 4.917 4.550 0.444 0.000 0.341 317 Y C -0.122 175.730 175.900 -0.081 0.000 1.272 317 Y CA -0.480 57.639 58.100 0.031 0.000 1.891 317 Y CB -0.209 38.269 38.460 0.031 0.000 1.910 317 Y HN 0.610 nan 8.280 nan 0.000 0.432 318 N N 4.321 123.047 118.700 0.042 0.000 2.424 318 N HA 0.487 5.493 4.740 0.444 0.000 0.271 318 N C -1.609 173.668 175.510 -0.388 0.000 0.985 318 N CA -0.226 52.685 53.050 -0.233 0.000 0.921 318 N CB 0.936 39.255 38.487 -0.281 0.000 1.149 318 N HN 0.535 nan 8.380 nan 0.000 0.492 319 L N 2.107 123.067 121.223 -0.437 0.000 2.341 319 L HA 0.470 5.076 4.340 0.444 0.000 0.254 319 L C 0.997 177.673 176.870 -0.323 0.000 1.040 319 L CA -1.023 53.568 54.840 -0.416 0.000 0.837 319 L CB 1.322 43.342 42.059 -0.066 0.000 1.425 319 L HN 0.394 nan 8.230 nan 0.000 0.414 320 N N 0.791 119.441 118.700 -0.083 0.000 2.192 320 N HA -0.187 4.820 4.740 0.444 0.000 0.188 320 N C 0.531 176.013 175.510 -0.047 0.000 1.013 320 N CA 1.617 54.664 53.050 -0.005 0.000 0.863 320 N CB -0.125 38.406 38.487 0.073 0.000 0.990 320 N HN 0.664 nan 8.380 nan 0.000 0.430 321 D N -1.561 118.799 120.400 -0.066 0.000 2.538 321 D HA 0.089 4.995 4.640 0.444 0.000 0.231 321 D C -0.210 176.019 176.300 -0.118 0.000 1.229 321 D CA -0.183 53.774 54.000 -0.072 0.000 0.828 321 D CB 0.131 40.902 40.800 -0.049 0.000 1.035 321 D HN 0.058 nan 8.370 nan 0.000 0.495 322 R N 1.002 121.400 120.500 -0.170 0.000 2.569 322 R HA 0.115 4.721 4.340 0.444 0.000 0.293 322 R C -1.547 174.617 176.300 -0.227 0.000 1.186 322 R CA -0.481 55.482 56.100 -0.229 0.000 0.956 322 R CB 1.109 31.183 30.300 -0.377 0.000 1.196 322 R HN -0.182 nan 8.270 nan 0.000 0.444 323 D N 3.140 123.441 120.400 -0.165 0.000 2.342 323 D HA 0.068 4.974 4.640 0.444 0.000 0.260 323 D C 0.772 176.961 176.300 -0.185 0.000 1.278 323 D CA 0.430 54.350 54.000 -0.133 0.000 0.910 323 D CB 1.232 41.985 40.800 -0.078 0.000 1.079 323 D HN 0.832 nan 8.370 nan 0.000 0.496 324 G N 2.725 111.349 108.800 -0.293 0.000 2.985 324 G HA2 -0.145 4.082 3.960 0.444 0.000 0.209 324 G HA3 -0.145 4.082 3.960 0.444 0.000 0.209 324 G C 0.634 175.217 174.900 -0.528 0.000 1.165 324 G CA 0.277 45.146 45.100 -0.385 0.000 0.776 324 G HN 0.458 nan 8.290 nan 0.000 0.541 325 Y N -0.880 119.355 120.300 -0.108 0.000 2.539 325 Y HA 0.275 5.088 4.550 0.439 0.000 0.284 325 Y C 2.569 178.376 175.900 -0.155 0.000 1.134 325 Y CA -0.138 57.854 58.100 -0.181 0.000 1.251 325 Y CB -0.140 38.149 38.460 -0.285 0.000 1.260 325 Y HN 0.064 nan 8.280 nan 0.000 0.528 326 R N 0.738 121.241 120.500 0.006 0.000 2.139 326 R HA -0.148 4.458 4.340 0.444 0.000 0.243 326 R C -1.089 175.191 176.300 -0.032 0.000 1.145 326 R CA 1.797 57.877 56.100 -0.033 0.000 0.976 326 R CB -1.126 29.147 30.300 -0.045 0.000 0.866 326 R HN 0.212 nan 8.270 nan 0.000 0.449 327 P HA -0.121 nan 4.420 nan 0.000 0.218 327 P C 0.821 178.115 177.300 -0.010 0.000 1.149 327 P CA 1.214 64.300 63.100 -0.023 0.000 0.817 327 P CB 0.035 31.718 31.700 -0.029 0.000 0.785 328 I N -0.924 119.642 120.570 -0.007 0.000 2.315 328 I HA -0.201 4.236 4.170 0.444 0.000 0.248 328 I C 2.257 178.370 176.117 -0.007 0.000 1.117 328 I CA 1.245 62.548 61.300 0.006 0.000 1.404 328 I CB -0.726 37.285 38.000 0.018 0.000 1.071 328 I HN -0.074 nan 8.210 nan 0.000 0.419 329 A N 0.932 123.736 122.820 -0.027 0.000 1.898 329 A HA -0.233 4.353 4.320 0.444 0.000 0.216 329 A C 2.433 180.010 177.584 -0.011 0.000 1.181 329 A CA 1.660 53.677 52.037 -0.034 0.000 0.620 329 A CB -0.610 18.353 19.000 -0.061 0.000 0.819 329 A HN 0.341 nan 8.150 nan 0.000 0.442 330 R N -1.051 119.443 120.500 -0.009 0.000 2.096 330 R HA -0.116 4.490 4.340 0.444 0.000 0.235 330 R C 2.196 178.496 176.300 -0.001 0.000 1.127 330 R CA 1.651 57.750 56.100 -0.001 0.000 0.968 330 R CB -0.278 30.020 30.300 -0.003 0.000 0.861 330 R HN 0.505 nan 8.270 nan 0.000 0.440 331 M N 0.741 120.347 119.600 0.009 0.000 2.117 331 M HA -0.135 4.612 4.480 0.444 0.000 0.262 331 M C 1.742 178.083 176.300 0.068 0.000 1.065 331 M CA 1.655 56.973 55.300 0.030 0.000 1.114 331 M CB -0.336 32.289 32.600 0.042 0.000 1.361 331 M HN 0.296 nan 8.290 nan 0.000 0.408 332 L N 0.339 121.596 121.223 0.057 0.000 2.141 332 L HA -0.170 4.436 4.340 0.444 0.000 0.209 332 L C 2.534 179.418 176.870 0.022 0.000 1.094 332 L CA 1.347 56.232 54.840 0.075 0.000 0.763 332 L CB -0.896 41.178 42.059 0.025 0.000 0.908 332 L HN 0.414 nan 8.230 nan 0.000 0.437 333 S N 0.900 116.591 115.700 -0.014 0.000 2.400 333 S HA -0.242 4.495 4.470 0.444 0.000 0.232 333 S C 1.947 176.439 174.600 -0.180 0.000 1.025 333 S CA 1.270 59.446 58.200 -0.040 0.000 0.993 333 S CB -0.573 62.635 63.200 0.013 0.000 0.808 333 S HN 0.579 nan 8.310 nan 0.000 0.478 334 R N 0.779 121.121 120.500 -0.263 0.000 2.189 334 R HA 0.032 4.638 4.340 0.444 0.000 0.223 334 R C 1.490 177.315 176.300 -0.792 0.000 1.092 334 R CA 1.428 57.250 56.100 -0.464 0.000 0.989 334 R CB -0.730 29.305 30.300 -0.442 0.000 0.876 334 R HN 0.509 nan 8.270 nan 0.000 0.457 335 H N 0.281 119.115 119.070 -0.393 0.000 2.551 335 H HA 0.097 4.919 4.556 0.443 0.000 0.271 335 H C -0.246 174.881 175.328 -0.336 0.000 0.984 335 H CA 0.533 56.372 56.048 -0.349 0.000 1.164 335 H CB 0.049 29.734 29.762 -0.129 0.000 1.437 335 H HN 0.507 nan 8.280 nan 0.000 0.550 336 H N -1.030 118.074 119.070 0.057 0.000 2.820 336 H HA -0.109 4.696 4.556 0.415 0.000 0.295 336 H C 0.442 175.769 175.328 -0.001 0.000 1.187 336 H CA 0.235 56.291 56.048 0.013 0.000 1.144 336 H CB -1.677 28.086 29.762 0.002 0.000 1.354 336 H HN 0.479 nan 8.280 nan 0.000 0.395 337 A N 0.434 123.292 122.820 0.063 0.000 2.264 337 A HA 0.677 5.263 4.320 0.444 0.000 0.304 337 A C 0.530 178.100 177.584 -0.024 0.000 1.100 337 A CA -0.603 51.447 52.037 0.021 0.000 0.839 337 A CB 0.837 19.850 19.000 0.021 0.000 1.121 337 A HN 0.322 nan 8.150 nan 0.000 0.496 338 I N 0.664 121.209 120.570 -0.042 0.000 2.440 338 I HA 0.258 4.695 4.170 0.444 0.000 0.294 338 I C -0.207 175.902 176.117 -0.013 0.000 0.995 338 I CA -0.186 61.088 61.300 -0.044 0.000 1.306 338 I CB 1.311 39.304 38.000 -0.013 0.000 1.407 338 I HN 0.534 nan 8.210 nan 0.000 0.501 339 L N 7.055 128.270 121.223 -0.013 0.000 2.264 339 L HA 0.349 4.956 4.340 0.444 0.000 0.287 339 L C -0.176 176.711 176.870 0.030 0.000 1.039 339 L CA -0.137 54.693 54.840 -0.018 0.000 0.829 339 L CB 0.266 42.277 42.059 -0.079 0.000 1.211 339 L HN 0.657 nan 8.230 nan 0.000 0.427 340 N N 4.084 122.818 118.700 0.058 0.000 2.420 340 N HA 0.187 5.193 4.740 0.444 0.000 0.249 340 N C -0.908 174.699 175.510 0.161 0.000 1.033 340 N CA -0.453 52.656 53.050 0.099 0.000 0.944 340 N CB 0.744 39.268 38.487 0.061 0.000 1.113 340 N HN 0.414 nan 8.380 nan 0.000 0.502 341 F N 2.057 121.983 119.950 -0.041 0.000 2.590 341 F HA 0.571 5.369 4.527 0.450 0.000 0.379 341 F C 0.713 176.491 175.800 -0.037 0.000 1.154 341 F CA -0.320 57.635 58.000 -0.075 0.000 1.136 341 F CB 1.417 40.335 39.000 -0.136 0.000 1.601 341 F HN 0.313 nan 8.300 nan 0.000 0.504 342 T N -1.929 112.164 114.554 -0.768 0.000 2.612 342 T HA 0.315 4.932 4.350 0.444 0.000 0.296 342 T C -0.741 173.647 174.700 -0.520 0.000 1.148 342 T CA 0.293 62.092 62.100 -0.502 0.000 1.077 342 T CB 0.296 68.923 68.868 -0.402 0.000 1.591 342 T HN 0.803 nan 8.240 nan 0.000 0.479 343 C N 0.786 119.892 119.300 -0.323 0.000 4.326 343 C HA -0.105 4.622 4.460 0.444 0.000 0.284 343 C C 1.714 176.610 174.990 -0.158 0.000 1.419 343 C CA 0.288 59.157 59.018 -0.248 0.000 1.920 343 C CB -2.931 24.638 27.740 -0.285 0.000 1.306 343 C HN 0.775 nan 8.230 nan 0.000 0.786 344 L N 1.562 122.728 121.223 -0.095 0.000 2.353 344 L HA -0.074 4.532 4.340 0.444 0.000 0.220 344 L C 2.506 179.367 176.870 -0.015 0.000 1.133 344 L CA 2.500 57.341 54.840 0.001 0.000 0.798 344 L CB -0.423 41.676 42.059 0.067 0.000 0.922 344 L HN 0.706 nan 8.230 nan 0.000 0.445 345 E N -1.348 118.801 120.200 -0.085 0.000 2.476 345 E HA 0.002 4.619 4.350 0.444 0.000 0.199 345 E C 0.583 177.106 176.600 -0.129 0.000 1.021 345 E CA 0.035 56.367 56.400 -0.112 0.000 0.907 345 E CB 0.006 29.597 29.700 -0.181 0.000 0.974 345 E HN 0.327 nan 8.360 nan 0.000 0.489 346 M N 1.476 120.987 119.600 -0.149 0.000 2.249 346 M HA 0.369 5.116 4.480 0.444 0.000 0.351 346 M C 0.232 176.448 176.300 -0.140 0.000 1.180 346 M CA -0.048 55.145 55.300 -0.178 0.000 1.127 346 M CB 1.293 33.728 32.600 -0.275 0.000 1.546 346 M HN -0.240 nan 8.290 nan 0.000 0.461 347 R N 0.999 121.424 120.500 -0.126 0.000 2.670 347 R HA 0.233 4.840 4.340 0.444 0.000 0.289 347 R C -0.239 176.006 176.300 -0.092 0.000 0.965 347 R CA -0.899 55.148 56.100 -0.089 0.000 0.899 347 R CB 1.568 31.834 30.300 -0.057 0.000 1.173 347 R HN 0.641 nan 8.270 nan 0.000 0.456 348 D N 0.592 120.950 120.400 -0.071 0.000 2.190 348 D HA -0.184 4.722 4.640 0.444 0.000 0.200 348 D C 1.697 177.977 176.300 -0.032 0.000 0.992 348 D CA 2.016 55.987 54.000 -0.047 0.000 0.854 348 D CB -0.024 40.762 40.800 -0.024 0.000 0.936 348 D HN 0.543 nan 8.370 nan 0.000 0.462 349 S N 0.213 115.894 115.700 -0.032 0.000 2.442 349 S HA -0.147 4.589 4.470 0.444 0.000 0.236 349 S C 1.527 176.107 174.600 -0.033 0.000 1.007 349 S CA 0.702 58.888 58.200 -0.025 0.000 0.965 349 S CB -0.344 62.844 63.200 -0.020 0.000 0.773 349 S HN 0.359 nan 8.310 nan 0.000 0.504 350 E N 0.801 120.970 120.200 -0.052 0.000 2.481 350 E HA 0.070 4.686 4.350 0.444 0.000 0.195 350 E C 0.036 176.600 176.600 -0.060 0.000 1.047 350 E CA 0.193 56.555 56.400 -0.065 0.000 0.867 350 E CB 0.084 29.728 29.700 -0.093 0.000 0.858 350 E HN 0.578 nan 8.360 nan 0.000 0.513 351 Q N 1.552 121.332 119.800 -0.034 0.000 2.245 351 Q HA 0.290 4.896 4.340 0.444 0.000 0.256 351 Q C -2.217 173.802 176.000 0.031 0.000 0.942 351 Q CA -2.574 53.240 55.803 0.017 0.000 0.896 351 Q CB 0.436 29.228 28.738 0.090 0.000 1.272 351 Q HN 0.001 nan 8.270 nan 0.000 0.442 352 P HA 0.063 nan 4.420 nan 0.000 0.268 352 P C 0.166 177.459 177.300 -0.013 0.000 1.204 352 P CA 0.129 63.241 63.100 0.020 0.000 0.768 352 P CB 0.823 32.544 31.700 0.035 0.000 0.842 353 S N 1.899 117.584 115.700 -0.026 0.000 2.387 353 S HA -0.184 4.552 4.470 0.444 0.000 0.230 353 S C 1.385 175.934 174.600 -0.086 0.000 1.035 353 S CA 1.787 59.963 58.200 -0.041 0.000 1.014 353 S CB -0.675 62.511 63.200 -0.022 0.000 0.836 353 S HN 0.693 nan 8.310 nan 0.000 0.466 354 D N 1.735 122.079 120.400 -0.095 0.000 2.351 354 D HA -0.048 4.859 4.640 0.444 0.000 0.216 354 D C 1.571 177.664 176.300 -0.345 0.000 0.968 354 D CA 0.972 54.892 54.000 -0.132 0.000 0.899 354 D CB -0.173 40.576 40.800 -0.084 0.000 0.907 354 D HN 0.488 nan 8.370 nan 0.000 0.514 355 A N 0.779 123.366 122.820 -0.388 0.000 2.123 355 A HA -0.039 4.547 4.320 0.444 0.000 0.214 355 A C 0.964 178.069 177.584 -0.799 0.000 1.152 355 A CA 0.040 51.663 52.037 -0.689 0.000 0.728 355 A CB -0.126 18.650 19.000 -0.373 0.000 0.814 355 A HN -0.025 nan 8.150 nan 0.000 0.464 356 K N 0.348 120.483 120.400 -0.442 0.000 3.077 356 K HA -0.141 4.445 4.320 0.444 0.000 0.264 356 K C 0.107 176.635 176.600 -0.120 0.000 1.008 356 K CA 0.999 57.134 56.287 -0.254 0.000 0.740 356 K CB -2.297 30.047 32.500 -0.259 0.000 1.273 356 K HN 0.543 nan 8.250 nan 0.000 0.477 357 S N -0.566 115.124 115.700 -0.017 0.000 2.537 357 S HA 0.576 5.312 4.470 0.444 0.000 0.275 357 S C 0.767 175.456 174.600 0.149 0.000 1.272 357 S CA 0.235 58.541 58.200 0.177 0.000 1.050 357 S CB 1.254 64.677 63.200 0.371 0.000 0.961 357 S HN 0.440 nan 8.310 nan 0.000 0.496 358 G N 4.982 113.881 108.800 0.165 0.000 4.855 358 G HA2 0.335 4.561 3.960 0.444 0.000 0.275 358 G HA3 0.335 4.561 3.960 0.444 0.000 0.275 358 G C -1.688 173.111 174.900 -0.168 0.000 1.282 358 G CA -0.894 44.224 45.100 0.030 0.000 0.930 358 G HN 0.592 nan 8.290 nan 0.000 0.575 359 P HA -0.231 nan 4.420 nan 0.000 0.216 359 P C 1.498 178.662 177.300 -0.226 0.000 1.153 359 P CA 1.151 64.128 63.100 -0.206 0.000 0.858 359 P CB 0.485 31.978 31.700 -0.345 0.000 0.789 360 Q N -0.067 119.613 119.800 -0.200 0.000 2.061 360 Q HA -0.201 4.406 4.340 0.444 0.000 0.204 360 Q C 2.270 178.087 176.000 -0.305 0.000 0.984 360 Q CA 1.708 57.383 55.803 -0.213 0.000 0.846 360 Q CB -0.412 28.233 28.738 -0.153 0.000 0.902 360 Q HN 0.288 nan 8.270 nan 0.000 0.421 361 E N 0.528 120.560 120.200 -0.279 0.000 2.106 361 E HA -0.170 4.446 4.350 0.444 0.000 0.192 361 E C 1.704 178.053 176.600 -0.419 0.000 0.984 361 E CA 0.571 56.809 56.400 -0.271 0.000 0.806 361 E CB -0.167 29.510 29.700 -0.038 0.000 0.750 361 E HN 0.157 nan 8.360 nan 0.000 0.458 362 L N 0.093 120.913 121.223 -0.671 0.000 2.017 362 L HA -0.142 4.464 4.340 0.444 0.000 0.208 362 L C 2.040 178.710 176.870 -0.334 0.000 1.073 362 L CA 1.450 55.917 54.840 -0.622 0.000 0.745 362 L CB -0.563 41.171 42.059 -0.541 0.000 0.894 362 L HN 0.017 nan 8.230 nan 0.000 0.432 363 V N -0.209 119.594 119.914 -0.186 0.000 2.287 363 V HA -0.371 4.015 4.120 0.444 0.000 0.248 363 V C 2.624 178.536 176.094 -0.303 0.000 1.053 363 V CA 2.207 64.461 62.300 -0.077 0.000 1.027 363 V CB -0.765 31.051 31.823 -0.010 0.000 0.646 363 V HN 0.579 nan 8.190 nan 0.000 0.447 364 Q N -0.686 118.796 119.800 -0.531 0.000 2.135 364 Q HA -0.298 4.308 4.340 0.444 0.000 0.204 364 Q C 2.380 178.171 176.000 -0.348 0.000 0.981 364 Q CA 2.053 57.381 55.803 -0.792 0.000 0.856 364 Q CB -0.199 27.958 28.738 -0.969 0.000 0.902 364 Q HN 0.706 nan 8.270 nan 0.000 0.425 365 Q N 0.165 119.798 119.800 -0.279 0.000 2.016 365 Q HA -0.145 4.461 4.340 0.444 0.000 0.200 365 Q C 2.131 177.973 176.000 -0.263 0.000 0.978 365 Q CA 1.430 57.129 55.803 -0.173 0.000 0.833 365 Q CB 0.154 28.865 28.738 -0.045 0.000 0.895 365 Q HN 0.247 nan 8.270 nan 0.000 0.427 366 V N 1.087 120.702 119.914 -0.497 0.000 2.295 366 V HA -0.281 4.106 4.120 0.444 0.000 0.246 366 V C 2.367 178.139 176.094 -0.536 0.000 1.049 366 V CA 1.402 63.284 62.300 -0.697 0.000 1.024 366 V CB -0.581 30.381 31.823 -1.435 0.000 0.648 366 V HN 0.302 nan 8.190 nan 0.000 0.447 367 L N 0.089 121.020 121.223 -0.487 0.000 2.017 367 L HA -0.136 4.470 4.340 0.444 0.000 0.208 367 L C 2.650 179.173 176.870 -0.579 0.000 1.073 367 L CA 2.060 56.495 54.840 -0.674 0.000 0.745 367 L CB -1.035 40.727 42.059 -0.494 0.000 0.894 367 L HN 0.252 nan 8.230 nan 0.000 0.432 368 S N -0.448 115.235 115.700 -0.028 0.000 2.370 368 S HA -0.155 4.581 4.470 0.444 0.000 0.226 368 S C 2.068 176.726 174.600 0.096 0.000 1.033 368 S CA 1.200 59.592 58.200 0.320 0.000 1.011 368 S CB -0.910 62.397 63.200 0.178 0.000 0.852 368 S HN 0.604 nan 8.310 nan 0.000 0.457 369 G N 1.298 110.049 108.800 -0.082 0.000 2.421 369 G HA2 -0.075 4.152 3.960 0.444 0.000 0.216 369 G HA3 -0.075 4.152 3.960 0.444 0.000 0.216 369 G C 1.459 176.305 174.900 -0.090 0.000 1.171 369 G CA 0.979 46.024 45.100 -0.092 0.000 0.775 369 G HN 0.563 nan 8.290 nan 0.000 0.543 370 G N 0.062 108.746 108.800 -0.194 0.000 2.446 370 G HA2 -0.219 4.007 3.960 0.444 0.000 0.217 370 G HA3 -0.219 4.007 3.960 0.444 0.000 0.217 370 G C 1.585 176.465 174.900 -0.034 0.000 1.168 370 G CA 0.958 45.943 45.100 -0.191 0.000 0.771 370 G HN 0.396 nan 8.290 nan 0.000 0.551 371 W N 1.165 122.508 121.300 0.071 0.000 2.392 371 W HA 0.086 4.983 4.660 0.395 0.000 0.279 371 W C 2.645 179.128 176.519 -0.061 0.000 1.225 371 W CA 0.568 57.949 57.345 0.061 0.000 1.233 371 W CB -0.510 29.030 29.460 0.134 0.000 1.122 371 W HN 0.256 nan 8.180 nan 0.000 0.561 372 R N 0.111 120.704 120.500 0.154 0.000 2.115 372 R HA -0.089 4.517 4.340 0.444 0.000 0.226 372 R C 1.288 177.382 176.300 -0.343 0.000 1.100 372 R CA 0.838 56.879 56.100 -0.098 0.000 0.980 372 R CB -0.268 29.992 30.300 -0.065 0.000 0.875 372 R HN 0.066 nan 8.270 nan 0.000 0.445 373 E N 0.071 120.172 120.200 -0.166 0.000 2.476 373 E HA -0.021 4.595 4.350 0.444 0.000 0.191 373 E C -0.589 176.039 176.600 0.045 0.000 1.064 373 E CA -0.198 56.159 56.400 -0.073 0.000 0.866 373 E CB 0.002 29.695 29.700 -0.011 0.000 0.952 373 E HN 0.228 nan 8.360 nan 0.000 0.492 374 Y N -0.366 120.016 120.300 0.138 0.000 3.234 374 Y HA -0.251 4.332 4.550 0.055 0.000 0.207 374 Y C 0.543 176.502 175.900 0.097 0.000 1.316 374 Y CA 0.335 58.509 58.100 0.124 0.000 1.309 374 Y CB -2.494 36.014 38.460 0.080 0.000 1.408 374 Y HN 0.178 nan 8.280 nan 0.000 0.544 375 I N -2.328 118.359 120.570 0.196 0.000 2.957 375 I HA 0.763 5.199 4.170 0.444 0.000 0.310 375 I C 0.313 176.504 176.117 0.124 0.000 1.063 375 I CA -1.812 59.554 61.300 0.109 0.000 1.033 375 I CB 1.990 40.014 38.000 0.040 0.000 1.230 375 I HN -0.048 nan 8.210 nan 0.000 0.447 376 R N 2.168 122.665 120.500 -0.004 0.000 2.490 376 R HA 0.656 5.263 4.340 0.444 0.000 0.278 376 R C -1.147 175.187 176.300 0.056 0.000 1.069 376 R CA -0.700 55.390 56.100 -0.017 0.000 1.080 376 R CB 1.515 31.506 30.300 -0.516 0.000 1.030 376 R HN 0.487 nan 8.270 nan 0.000 0.491 377 V N 1.738 121.777 119.914 0.209 0.000 2.577 377 V HA 0.606 4.992 4.120 0.444 0.000 0.303 377 V C -0.270 175.976 176.094 0.253 0.000 1.042 377 V CA -0.724 61.637 62.300 0.101 0.000 0.872 377 V CB 1.551 33.257 31.823 -0.196 0.000 0.998 377 V HN 0.984 nan 8.190 nan 0.000 0.423 378 A N 3.245 126.196 122.820 0.218 0.000 2.347 378 A HA 1.090 5.676 4.320 0.444 0.000 0.301 378 A C 0.112 177.821 177.584 0.207 0.000 1.163 378 A CA -0.201 51.996 52.037 0.266 0.000 0.860 378 A CB 2.026 21.194 19.000 0.281 0.000 1.367 378 A HN 1.460 nan 8.150 nan 0.000 0.461 379 G N -1.117 107.806 108.800 0.205 0.000 2.576 379 G HA2 0.580 4.807 3.960 0.444 0.000 0.290 379 G HA3 0.580 4.807 3.960 0.444 0.000 0.290 379 G C -1.665 173.315 174.900 0.134 0.000 1.442 379 G CA -0.596 44.601 45.100 0.160 0.000 0.792 379 G HN 0.735 nan 8.290 nan 0.000 0.491 380 E N -0.243 119.991 120.200 0.057 0.000 2.410 380 E HA 0.360 4.977 4.350 0.444 0.000 0.269 380 E C -0.712 175.866 176.600 -0.037 0.000 0.937 380 E CA -1.167 55.253 56.400 0.034 0.000 0.793 380 E CB 1.930 31.630 29.700 -0.001 0.000 1.314 380 E HN 0.607 nan 8.360 nan 0.000 0.447 381 N N 0.358 119.015 118.700 -0.072 0.000 2.518 381 N HA 0.186 5.192 4.740 0.444 0.000 0.283 381 N C 0.125 175.534 175.510 -0.170 0.000 1.119 381 N CA -0.061 52.903 53.050 -0.143 0.000 0.983 381 N CB 1.703 40.061 38.487 -0.214 0.000 1.139 381 N HN 0.540 nan 8.380 nan 0.000 0.465 382 A N 2.503 125.220 122.820 -0.171 0.000 1.872 382 A HA 0.123 4.710 4.320 0.444 0.000 0.214 382 A C 1.013 178.510 177.584 -0.144 0.000 1.187 382 A CA 0.691 52.645 52.037 -0.139 0.000 0.614 382 A CB -0.200 18.730 19.000 -0.116 0.000 0.826 382 A HN 0.670 nan 8.150 nan 0.000 0.442 383 L N -1.245 119.866 121.223 -0.187 0.000 2.323 383 L HA 0.423 5.030 4.340 0.444 0.000 0.265 383 L C -2.731 173.971 176.870 -0.280 0.000 1.012 383 L CA -2.553 52.169 54.840 -0.198 0.000 0.820 383 L CB 1.683 43.633 42.059 -0.181 0.000 1.334 383 L HN -0.116 nan 8.230 nan 0.000 0.427 384 P HA 0.159 nan 4.420 nan 0.000 0.267 384 P C -1.142 175.872 177.300 -0.477 0.000 1.205 384 P CA -0.006 62.845 63.100 -0.414 0.000 0.765 384 P CB 0.466 32.001 31.700 -0.275 0.000 0.828 385 R N 2.846 122.954 120.500 -0.653 0.000 2.626 385 R HA 0.311 4.918 4.340 0.444 0.000 0.274 385 R C -0.640 175.241 176.300 -0.698 0.000 1.031 385 R CA -0.513 55.253 56.100 -0.557 0.000 0.898 385 R CB 1.388 31.426 30.300 -0.435 0.000 1.222 385 R HN 0.469 nan 8.270 nan 0.000 0.455 386 Y N -0.571 119.670 120.300 -0.099 0.000 2.563 386 Y HA 0.088 4.905 4.550 0.445 0.000 0.250 386 Y C 0.499 176.419 175.900 0.034 0.000 1.126 386 Y CA -0.689 57.425 58.100 0.024 0.000 1.231 386 Y CB 0.751 39.274 38.460 0.104 0.000 1.288 386 Y HN 0.464 nan 8.280 nan 0.000 0.537 387 D N 0.044 120.440 120.400 -0.008 0.000 2.283 387 D HA 0.280 5.186 4.640 0.444 0.000 0.248 387 D C 1.195 177.524 176.300 0.048 0.000 1.072 387 D CA 0.268 54.294 54.000 0.043 0.000 0.929 387 D CB 2.158 42.958 40.800 -0.000 0.000 1.182 387 D HN 0.091 nan 8.370 nan 0.000 0.433 388 A N 1.983 124.901 122.820 0.163 0.000 1.933 388 A HA -0.168 4.419 4.320 0.444 0.000 0.218 388 A C 2.144 179.792 177.584 0.108 0.000 1.175 388 A CA 1.863 54.027 52.037 0.211 0.000 0.628 388 A CB -1.006 18.075 19.000 0.135 0.000 0.814 388 A HN 0.710 nan 8.150 nan 0.000 0.444 389 T N 0.356 114.930 114.554 0.033 0.000 2.720 389 T HA -0.110 4.506 4.350 0.444 0.000 0.268 389 T C 2.194 176.871 174.700 -0.038 0.000 1.037 389 T CA 1.790 63.892 62.100 0.002 0.000 1.144 389 T CB -0.453 68.405 68.868 -0.016 0.000 0.864 389 T HN 0.625 nan 8.240 nan 0.000 0.444 390 A N 0.310 123.053 122.820 -0.128 0.000 1.898 390 A HA -0.053 4.534 4.320 0.444 0.000 0.216 390 A C 2.043 179.500 177.584 -0.211 0.000 1.181 390 A CA 1.302 53.206 52.037 -0.220 0.000 0.620 390 A CB -0.946 17.832 19.000 -0.369 0.000 0.819 390 A HN 0.541 nan 8.150 nan 0.000 0.442 391 Y N 0.791 121.018 120.300 -0.122 0.000 2.242 391 Y HA -0.160 4.656 4.550 0.443 0.000 0.291 391 Y C 2.410 178.304 175.900 -0.010 0.000 1.137 391 Y CA 1.330 59.313 58.100 -0.195 0.000 1.181 391 Y CB -0.498 37.847 38.460 -0.192 0.000 0.989 391 Y HN 0.308 nan 8.280 nan 0.000 0.527 392 N N -0.044 118.754 118.700 0.164 0.000 2.166 392 N HA -0.181 4.825 4.740 0.444 0.000 0.186 392 N C 1.863 177.440 175.510 0.111 0.000 1.019 392 N CA 1.268 54.396 53.050 0.129 0.000 0.856 392 N CB -0.434 38.106 38.487 0.087 0.000 0.993 392 N HN 0.351 nan 8.380 nan 0.000 0.426 393 Q N 0.968 120.813 119.800 0.075 0.000 2.119 393 Q HA 0.080 4.686 4.340 0.444 0.000 0.201 393 Q C 1.938 178.008 176.000 0.117 0.000 0.972 393 Q CA 1.035 56.884 55.803 0.077 0.000 0.847 393 Q CB -0.256 28.494 28.738 0.019 0.000 0.903 393 Q HN 0.401 nan 8.270 nan 0.000 0.433 394 I N -0.302 120.336 120.570 0.113 0.000 2.142 394 I HA -0.275 4.161 4.170 0.444 0.000 0.240 394 I C 2.080 178.340 176.117 0.239 0.000 1.078 394 I CA 1.164 62.569 61.300 0.176 0.000 1.343 394 I CB -0.348 37.763 38.000 0.184 0.000 1.046 394 I HN 0.211 nan 8.210 nan 0.000 0.405 395 I N 0.277 121.002 120.570 0.258 0.000 2.264 395 I HA -0.310 4.127 4.170 0.444 0.000 0.248 395 I C 2.522 178.710 176.117 0.120 0.000 1.111 395 I CA 1.144 62.551 61.300 0.179 0.000 1.382 395 I CB -0.326 37.758 38.000 0.141 0.000 1.060 395 I HN 0.265 nan 8.210 nan 0.000 0.418 396 L N 1.127 122.431 121.223 0.135 0.000 2.012 396 L HA -0.220 4.386 4.340 0.444 0.000 0.210 396 L C 2.123 179.092 176.870 0.165 0.000 1.073 396 L CA 1.991 56.909 54.840 0.130 0.000 0.748 396 L CB -0.946 41.221 42.059 0.181 0.000 0.891 396 L HN 0.225 nan 8.230 nan 0.000 0.431 397 N N -0.010 118.855 118.700 0.275 0.000 2.309 397 N HA -0.074 4.933 4.740 0.444 0.000 0.182 397 N C 1.763 177.443 175.510 0.284 0.000 1.018 397 N CA 1.245 54.528 53.050 0.389 0.000 0.876 397 N CB -0.265 38.450 38.487 0.380 0.000 0.972 397 N HN 0.550 nan 8.380 nan 0.000 0.434 398 A N 0.645 123.585 122.820 0.201 0.000 1.969 398 A HA 0.013 4.599 4.320 0.444 0.000 0.218 398 A C 1.067 178.704 177.584 0.089 0.000 1.169 398 A CA 0.984 53.123 52.037 0.169 0.000 0.635 398 A CB 0.114 19.186 19.000 0.119 0.000 0.810 398 A HN 0.152 nan 8.150 nan 0.000 0.445 399 R N -1.310 119.189 120.500 -0.000 0.000 2.718 399 R HA 0.213 4.820 4.340 0.444 0.000 0.266 399 R C -2.483 173.685 176.300 -0.220 0.000 1.776 399 R CA -1.458 54.573 56.100 -0.116 0.000 1.567 399 R CB 1.060 31.300 30.300 -0.099 0.000 1.336 399 R HN 0.119 nan 8.270 nan 0.000 0.619 400 P HA -0.213 nan 4.420 nan 0.000 0.217 400 P C 0.379 177.355 177.300 -0.540 0.000 1.151 400 P CA 1.491 64.088 63.100 -0.838 0.000 0.849 400 P CB 0.314 31.070 31.700 -1.574 0.000 0.787 401 Q N -1.156 118.414 119.800 -0.384 0.000 2.201 401 Q HA 0.354 4.960 4.340 0.444 0.000 0.236 401 Q C 0.839 176.742 176.000 -0.163 0.000 0.857 401 Q CA -0.016 55.647 55.803 -0.234 0.000 1.025 401 Q CB 0.373 28.979 28.738 -0.220 0.000 1.124 401 Q HN 0.128 nan 8.270 nan 0.000 0.473 402 G N 0.524 109.232 108.800 -0.154 0.000 2.697 402 G HA2 -0.277 3.949 3.960 0.444 0.000 0.240 402 G HA3 -0.277 3.949 3.960 0.444 0.000 0.240 402 G C -0.158 174.681 174.900 -0.103 0.000 1.346 402 G CA -0.575 44.463 45.100 -0.105 0.000 0.887 402 G HN 0.154 nan 8.290 nan 0.000 0.569 403 V N 1.132 121.000 119.914 -0.077 0.000 2.881 403 V HA 0.440 4.826 4.120 0.444 0.000 0.303 403 V C 0.666 176.721 176.094 -0.066 0.000 1.070 403 V CA 0.292 62.551 62.300 -0.068 0.000 1.074 403 V CB 1.590 33.381 31.823 -0.054 0.000 1.012 403 V HN 0.956 nan 8.190 nan 0.000 0.482 404 N N 2.859 121.522 118.700 -0.062 0.000 2.417 404 N HA 0.273 5.279 4.740 0.444 0.000 0.274 404 N C 0.476 175.961 175.510 -0.042 0.000 0.987 404 N CA -0.463 52.553 53.050 -0.056 0.000 0.912 404 N CB 1.082 39.529 38.487 -0.066 0.000 1.177 404 N HN 0.486 nan 8.380 nan 0.000 0.490 405 N N 2.635 121.314 118.700 -0.036 0.000 2.459 405 N HA -0.039 4.967 4.740 0.444 0.000 0.181 405 N C -0.502 174.992 175.510 -0.026 0.000 1.046 405 N CA 0.825 53.858 53.050 -0.028 0.000 0.904 405 N CB -0.076 38.396 38.487 -0.025 0.000 0.964 405 N HN 0.648 nan 8.380 nan 0.000 0.444 406 N N 0.016 118.700 118.700 -0.028 0.000 2.598 406 N HA 0.420 5.426 4.740 0.444 0.000 0.309 406 N C -0.040 175.454 175.510 -0.027 0.000 1.645 406 N CA -0.343 52.692 53.050 -0.025 0.000 0.936 406 N CB 1.295 39.769 38.487 -0.023 0.000 1.323 406 N HN 0.074 nan 8.380 nan 0.000 0.497 407 G N 1.192 109.975 108.800 -0.028 0.000 2.369 407 G HA2 -0.046 4.180 3.960 0.444 0.000 0.295 407 G HA3 -0.046 4.180 3.960 0.444 0.000 0.295 407 G C -3.266 171.615 174.900 -0.032 0.000 1.298 407 G CA -1.050 44.033 45.100 -0.028 0.000 0.940 407 G HN -0.099 nan 8.290 nan 0.000 0.536 408 P HA 0.292 nan 4.420 nan 0.000 0.272 408 P C -2.478 174.782 177.300 -0.066 0.000 1.230 408 P CA -0.832 62.249 63.100 -0.031 0.000 0.788 408 P CB 0.237 31.927 31.700 -0.018 0.000 0.949 409 P HA 0.022 nan 4.420 nan 0.000 0.268 409 P C 0.678 177.863 177.300 -0.192 0.000 1.208 409 P CA 0.057 63.078 63.100 -0.132 0.000 0.777 409 P CB 0.608 32.225 31.700 -0.138 0.000 0.875 410 K N 1.096 121.366 120.400 -0.217 0.000 2.103 410 K HA 0.038 4.624 4.320 0.444 0.000 0.207 410 K C 0.778 177.114 176.600 -0.439 0.000 1.048 410 K CA 1.432 57.557 56.287 -0.271 0.000 0.930 410 K CB -0.328 32.029 32.500 -0.239 0.000 0.716 410 K HN 0.475 nan 8.250 nan 0.000 0.444 411 L N -0.403 120.508 121.223 -0.521 0.000 2.445 411 L HA 0.404 5.010 4.340 0.444 0.000 0.262 411 L C -1.028 175.449 176.870 -0.655 0.000 0.974 411 L CA -0.779 53.546 54.840 -0.859 0.000 0.822 411 L CB 2.432 43.882 42.059 -1.014 0.000 1.339 411 L HN 0.005 nan 8.230 nan 0.000 0.409 412 S N 1.845 117.121 115.700 -0.706 0.000 2.558 412 S HA 0.573 5.309 4.470 0.444 0.000 0.277 412 S C -0.991 173.708 174.600 0.165 0.000 1.143 412 S CA -1.049 57.037 58.200 -0.190 0.000 0.865 412 S CB 1.400 64.547 63.200 -0.089 0.000 1.102 412 S HN 0.514 nan 8.310 nan 0.000 0.454 413 M N 2.128 121.953 119.600 0.375 0.000 2.228 413 M HA 0.346 5.093 4.480 0.444 0.000 0.326 413 M C 0.585 177.158 176.300 0.456 0.000 1.122 413 M CA -0.410 55.201 55.300 0.518 0.000 1.161 413 M CB 0.157 33.002 32.600 0.408 0.000 1.437 413 M HN 0.837 nan 8.290 nan 0.000 0.465 414 F N 0.668 120.811 119.950 0.321 0.000 2.325 414 F HA 0.228 5.042 4.527 0.478 0.000 0.299 414 F C 0.918 176.970 175.800 0.419 0.000 1.090 414 F CA 0.923 59.113 58.000 0.318 0.000 1.392 414 F CB 0.235 39.367 39.000 0.220 0.000 1.053 414 F HN 0.557 nan 8.300 nan 0.000 0.521 415 G N -0.875 108.136 108.800 0.351 0.000 2.368 415 G HA2 0.475 4.702 3.960 0.444 0.000 0.293 415 G HA3 0.475 4.702 3.960 0.444 0.000 0.293 415 G C -2.278 172.804 174.900 0.304 0.000 1.467 415 G CA -0.506 44.770 45.100 0.294 0.000 0.804 415 G HN -0.034 nan 8.290 nan 0.000 0.535 416 V N 0.065 120.162 119.914 0.305 0.000 2.686 416 V HA 0.721 5.107 4.120 0.444 0.000 0.306 416 V C -0.366 175.959 176.094 0.385 0.000 1.065 416 V CA -0.616 61.868 62.300 0.307 0.000 0.894 416 V CB 2.234 34.231 31.823 0.290 0.000 1.004 416 V HN 0.886 nan 8.190 nan 0.000 0.424 417 T N 4.307 119.065 114.554 0.340 0.000 2.770 417 T HA 0.427 5.043 4.350 0.444 0.000 0.283 417 T C -0.947 173.945 174.700 0.321 0.000 0.988 417 T CA -0.209 62.101 62.100 0.350 0.000 0.957 417 T CB 0.677 69.687 68.868 0.237 0.000 0.930 417 T HN 0.522 nan 8.240 nan 0.000 0.443 418 Y N 4.072 124.534 120.300 0.269 0.000 2.316 418 Y HA 0.572 5.387 4.550 0.443 0.000 0.331 418 Y C -0.485 175.499 175.900 0.139 0.000 1.083 418 Y CA -1.037 57.200 58.100 0.227 0.000 1.206 418 Y CB 0.601 39.299 38.460 0.396 0.000 1.195 418 Y HN 0.582 nan 8.280 nan 0.000 0.497 419 L N 8.522 129.429 121.223 -0.527 0.000 2.272 419 L HA 0.624 5.230 4.340 0.444 0.000 0.289 419 L C -0.900 175.527 176.870 -0.738 0.000 1.032 419 L CA -0.468 54.131 54.840 -0.402 0.000 0.810 419 L CB 0.450 42.350 42.059 -0.266 0.000 1.205 419 L HN 0.865 nan 8.230 nan 0.000 0.422 420 R N 4.073 124.405 120.500 -0.280 0.000 2.710 420 R HA 0.409 5.015 4.340 0.444 0.000 0.270 420 R C -1.795 174.600 176.300 0.159 0.000 1.021 420 R CA -0.940 55.163 56.100 0.006 0.000 0.889 420 R CB 1.542 31.846 30.300 0.006 0.000 1.243 420 R HN 0.601 nan 8.270 nan 0.000 0.464 421 L N 2.594 123.912 121.223 0.158 0.000 2.455 421 L HA 0.421 5.028 4.340 0.444 0.000 0.272 421 L C -0.877 176.052 176.870 0.099 0.000 1.174 421 L CA 1.139 56.055 54.840 0.127 0.000 0.869 421 L CB 0.957 43.081 42.059 0.107 0.000 1.130 421 L HN 0.796 nan 8.230 nan 0.000 0.474 422 S N 1.937 117.684 115.700 0.077 0.000 2.615 422 S HA 0.361 5.098 4.470 0.444 0.000 0.268 422 S C 0.083 174.685 174.600 0.002 0.000 1.146 422 S CA -0.579 57.652 58.200 0.052 0.000 0.818 422 S CB 0.613 63.862 63.200 0.083 0.000 1.111 422 S HN 0.615 nan 8.310 nan 0.000 0.465 423 D N 0.711 121.099 120.400 -0.020 0.000 2.264 423 D HA -0.034 4.873 4.640 0.444 0.000 0.208 423 D C 0.733 176.981 176.300 -0.087 0.000 0.966 423 D CA 1.110 55.072 54.000 -0.063 0.000 0.864 423 D CB -0.214 40.554 40.800 -0.053 0.000 0.933 423 D HN 0.549 nan 8.370 nan 0.000 0.499 424 D N 0.457 120.811 120.400 -0.076 0.000 2.144 424 D HA -0.114 4.792 4.640 0.444 0.000 0.200 424 D C 2.106 178.254 176.300 -0.253 0.000 0.978 424 D CA 0.217 54.113 54.000 -0.174 0.000 0.833 424 D CB -0.212 40.478 40.800 -0.182 0.000 0.961 424 D HN 0.163 nan 8.370 nan 0.000 0.470 425 L N 0.127 121.297 121.223 -0.089 0.000 2.131 425 L HA -0.090 4.516 4.340 0.444 0.000 0.210 425 L C 1.596 178.458 176.870 -0.013 0.000 1.092 425 L CA 1.284 56.141 54.840 0.028 0.000 0.759 425 L CB -0.279 41.863 42.059 0.138 0.000 0.903 425 L HN -0.052 nan 8.230 nan 0.000 0.435 426 L N -0.430 120.698 121.223 -0.158 0.000 2.552 426 L HA 0.085 4.692 4.340 0.444 0.000 0.227 426 L C 1.192 177.946 176.870 -0.194 0.000 1.146 426 L CA 0.578 55.205 54.840 -0.355 0.000 0.858 426 L CB -0.967 40.853 42.059 -0.399 0.000 0.969 426 L HN 0.376 nan 8.230 nan 0.000 0.451 427 Q N -0.315 119.426 119.800 -0.099 0.000 2.395 427 Q HA -0.085 4.522 4.340 0.444 0.000 0.271 427 Q C 1.282 177.303 176.000 0.035 0.000 1.026 427 Q CA 0.169 55.939 55.803 -0.055 0.000 0.900 427 Q CB 0.781 29.471 28.738 -0.080 0.000 1.266 427 Q HN 0.094 nan 8.270 nan 0.000 0.430 428 K N 0.933 121.357 120.400 0.040 0.000 2.015 428 K HA -0.255 4.331 4.320 0.444 0.000 0.216 428 K C 1.934 178.597 176.600 0.106 0.000 1.052 428 K CA 2.185 58.526 56.287 0.089 0.000 0.937 428 K CB -0.019 32.511 32.500 0.051 0.000 0.719 428 K HN 0.550 nan 8.250 nan 0.000 0.446 429 S N 1.063 116.800 115.700 0.062 0.000 2.351 429 S HA -0.138 4.599 4.470 0.444 0.000 0.220 429 S C 1.609 176.269 174.600 0.099 0.000 1.035 429 S CA 1.501 59.739 58.200 0.063 0.000 1.031 429 S CB -0.543 62.679 63.200 0.037 0.000 0.928 429 S HN 0.346 nan 8.310 nan 0.000 0.433 430 N N 0.995 119.747 118.700 0.087 0.000 2.069 430 N HA -0.065 4.941 4.740 0.444 0.000 0.191 430 N C 1.429 177.098 175.510 0.264 0.000 1.031 430 N CA 1.022 54.160 53.050 0.147 0.000 0.852 430 N CB -0.642 37.822 38.487 -0.039 0.000 1.018 430 N HN 0.322 nan 8.380 nan 0.000 0.423 431 F N 2.315 122.302 119.950 0.062 0.000 2.171 431 F HA -0.026 4.767 4.527 0.444 0.000 0.300 431 F C 1.904 177.772 175.800 0.114 0.000 1.090 431 F CA 0.940 58.998 58.000 0.096 0.000 1.293 431 F CB -0.296 38.727 39.000 0.039 0.000 1.013 431 F HN 0.010 nan 8.300 nan 0.000 0.486 432 N N 0.541 119.286 118.700 0.075 0.000 2.244 432 N HA -0.122 4.885 4.740 0.444 0.000 0.183 432 N C 2.063 177.523 175.510 -0.083 0.000 1.016 432 N CA 1.528 54.550 53.050 -0.045 0.000 0.866 432 N CB -0.288 38.206 38.487 0.012 0.000 0.980 432 N HN 0.348 nan 8.380 nan 0.000 0.430 433 I N -0.308 120.261 120.570 -0.001 0.000 2.353 433 I HA -0.189 4.248 4.170 0.444 0.000 0.248 433 I C 2.017 177.995 176.117 -0.232 0.000 1.119 433 I CA 0.535 61.816 61.300 -0.031 0.000 1.417 433 I CB -0.232 37.855 38.000 0.146 0.000 1.078 433 I HN -0.052 nan 8.210 nan 0.000 0.421 434 F N 2.385 122.147 119.950 -0.314 0.000 2.134 434 F HA -0.197 4.596 4.527 0.443 0.000 0.299 434 F C 2.410 177.933 175.800 -0.462 0.000 1.097 434 F CA 1.689 59.404 58.000 -0.476 0.000 1.264 434 F CB -0.233 38.619 39.000 -0.248 0.000 1.001 434 F HN -0.161 nan 8.300 nan 0.000 0.479 435 K N 0.244 120.351 120.400 -0.487 0.000 2.103 435 K HA -0.200 4.386 4.320 0.444 0.000 0.207 435 K C 2.018 178.328 176.600 -0.483 0.000 1.048 435 K CA 1.784 57.750 56.287 -0.535 0.000 0.930 435 K CB -0.207 32.020 32.500 -0.454 0.000 0.716 435 K HN 0.318 nan 8.250 nan 0.000 0.444 436 K N 0.067 120.235 120.400 -0.386 0.000 2.097 436 K HA -0.133 4.453 4.320 0.444 0.000 0.205 436 K C 1.979 178.350 176.600 -0.383 0.000 1.050 436 K CA 1.135 57.233 56.287 -0.314 0.000 0.938 436 K CB -0.211 32.167 32.500 -0.203 0.000 0.718 436 K HN 0.090 nan 8.250 nan 0.000 0.442 437 F N 1.780 121.311 119.950 -0.697 0.000 2.134 437 F HA -0.199 4.593 4.527 0.443 0.000 0.299 437 F C 1.788 177.155 175.800 -0.722 0.000 1.097 437 F CA 1.098 58.652 58.000 -0.743 0.000 1.264 437 F CB -0.431 37.847 39.000 -1.203 0.000 1.001 437 F HN -0.296 nan 8.300 nan 0.000 0.479 438 V N 0.674 119.883 119.914 -1.174 0.000 2.295 438 V HA -0.273 4.113 4.120 0.444 0.000 0.246 438 V C 2.450 177.910 176.094 -1.056 0.000 1.049 438 V CA 1.764 63.292 62.300 -1.286 0.000 1.024 438 V CB -0.995 30.221 31.823 -1.012 0.000 0.648 438 V HN 0.465 nan 8.190 nan 0.000 0.447 439 L N 0.220 121.045 121.223 -0.664 0.000 2.012 439 L HA -0.167 4.439 4.340 0.444 0.000 0.210 439 L C 2.454 179.088 176.870 -0.395 0.000 1.073 439 L CA 2.015 56.602 54.840 -0.422 0.000 0.748 439 L CB -0.755 41.138 42.059 -0.278 0.000 0.891 439 L HN 0.155 nan 8.230 nan 0.000 0.431 440 K N -0.987 119.169 120.400 -0.408 0.000 2.057 440 K HA -0.078 4.509 4.320 0.444 0.000 0.207 440 K C 2.052 178.428 176.600 -0.372 0.000 1.049 440 K CA 1.298 57.400 56.287 -0.308 0.000 0.931 440 K CB -0.562 31.807 32.500 -0.218 0.000 0.714 440 K HN 0.334 nan 8.250 nan 0.000 0.440 441 M N 0.179 119.413 119.600 -0.611 0.000 2.279 441 M HA -0.125 4.621 4.480 0.444 0.000 0.264 441 M C 1.356 177.340 176.300 -0.527 0.000 1.062 441 M CA 1.515 56.450 55.300 -0.608 0.000 1.099 441 M CB -0.934 31.100 32.600 -0.942 0.000 1.394 441 M HN 0.290 nan 8.290 nan 0.000 0.426 442 H N -0.267 118.375 119.070 -0.713 0.000 2.536 442 H HA 0.314 5.136 4.556 0.443 0.000 0.276 442 H C 0.772 175.875 175.328 -0.376 0.000 1.019 442 H CA 0.014 55.543 56.048 -0.866 0.000 1.159 442 H CB 0.147 29.374 29.762 -0.893 0.000 1.373 442 H HN 0.456 nan 8.280 nan 0.000 0.584 443 A N 1.645 124.360 122.820 -0.175 0.000 2.739 443 A HA -0.275 4.311 4.320 0.444 0.000 0.296 443 A C 0.528 178.072 177.584 -0.066 0.000 1.488 443 A CA 0.794 52.773 52.037 -0.096 0.000 0.746 443 A CB -1.935 17.037 19.000 -0.046 0.000 1.047 443 A HN 0.752 nan 8.150 nan 0.000 0.477 444 D N -2.492 117.852 120.400 -0.093 0.000 3.046 444 D HA -0.169 4.737 4.640 0.444 0.000 0.210 444 D C 0.267 176.548 176.300 -0.032 0.000 1.124 444 D CA 2.018 55.975 54.000 -0.071 0.000 0.986 444 D CB -0.514 40.252 40.800 -0.057 0.000 1.118 444 D HN 0.888 nan 8.370 nan 0.000 0.416 445 Q N 0.542 120.344 119.800 0.003 0.000 2.205 445 Q HA 0.389 4.996 4.340 0.444 0.000 0.249 445 Q C 0.205 176.251 176.000 0.077 0.000 0.948 445 Q CA -0.364 55.468 55.803 0.048 0.000 0.895 445 Q CB 1.042 29.841 28.738 0.100 0.000 1.249 445 Q HN 0.036 nan 8.270 nan 0.000 0.458 446 D N 0.363 120.811 120.400 0.080 0.000 2.358 446 D HA 0.045 4.951 4.640 0.444 0.000 0.244 446 D C -0.288 176.127 176.300 0.193 0.000 1.163 446 D CA -0.245 53.824 54.000 0.115 0.000 0.945 446 D CB 0.282 41.129 40.800 0.079 0.000 1.152 446 D HN 0.312 nan 8.370 nan 0.000 0.451 447 Y N 0.882 121.220 120.300 0.063 0.000 2.904 447 Y HA 0.003 4.821 4.550 0.447 0.000 0.336 447 Y C -0.345 175.540 175.900 -0.025 0.000 1.263 447 Y CA -0.661 57.458 58.100 0.032 0.000 1.547 447 Y CB 0.202 38.694 38.460 0.053 0.000 1.272 447 Y HN 0.243 nan 8.280 nan 0.000 0.596 448 C N 7.425 126.596 119.300 -0.216 0.000 2.364 448 C HA 0.738 5.464 4.460 0.444 0.000 0.324 448 C C 1.103 175.943 174.990 -0.250 0.000 1.234 448 C CA -0.101 58.813 59.018 -0.173 0.000 1.417 448 C CB -0.333 27.162 27.740 -0.407 0.000 2.101 448 C HN 1.095 nan 8.230 nan 0.000 0.466 449 A N 4.387 127.275 122.820 0.114 0.000 1.968 449 A HA 0.041 4.627 4.320 0.444 0.000 0.217 449 A C 1.039 178.616 177.584 -0.012 0.000 1.169 449 A CA 1.071 53.190 52.037 0.138 0.000 0.638 449 A CB -0.391 18.769 19.000 0.267 0.000 0.812 449 A HN 0.890 nan 8.150 nan 0.000 0.446 450 N N 0.194 118.847 118.700 -0.079 0.000 2.415 450 N HA 0.288 5.294 4.740 0.444 0.000 0.246 450 N C -2.205 173.058 175.510 -0.412 0.000 1.078 450 N CA -2.172 50.776 53.050 -0.168 0.000 0.942 450 N CB 1.065 39.476 38.487 -0.127 0.000 1.140 450 N HN -0.106 nan 8.380 nan 0.000 0.501 451 P HA -0.214 nan 4.420 nan 0.000 0.218 451 P C 1.072 177.875 177.300 -0.828 0.000 1.146 451 P CA 1.091 63.538 63.100 -1.089 0.000 0.813 451 P CB 0.217 31.634 31.700 -0.472 0.000 0.778 452 Q N 0.418 119.969 119.800 -0.416 0.000 2.124 452 Q HA -0.214 4.392 4.340 0.444 0.000 0.202 452 Q C 1.826 177.676 176.000 -0.251 0.000 0.977 452 Q CA 1.606 57.257 55.803 -0.253 0.000 0.850 452 Q CB -0.276 28.370 28.738 -0.153 0.000 0.901 452 Q HN 0.183 nan 8.270 nan 0.000 0.429 453 K N -0.030 120.196 120.400 -0.289 0.000 2.211 453 K HA -0.174 4.413 4.320 0.444 0.000 0.204 453 K C 0.748 177.267 176.600 -0.135 0.000 1.047 453 K CA 1.458 57.631 56.287 -0.190 0.000 0.935 453 K CB -0.048 32.348 32.500 -0.172 0.000 0.728 453 K HN 0.496 nan 8.250 nan 0.000 0.452 454 Y N -1.533 118.628 120.300 -0.231 0.000 2.734 454 Y HA 0.386 5.200 4.550 0.441 0.000 0.278 454 Y C -0.498 175.404 175.900 0.004 0.000 1.108 454 Y CA -1.008 56.976 58.100 -0.194 0.000 1.211 454 Y CB -0.991 37.218 38.460 -0.418 0.000 1.182 454 Y HN 0.009 nan 8.280 nan 0.000 0.547 455 N N 1.104 119.819 118.700 0.026 0.000 2.754 455 N HA -0.247 4.759 4.740 0.444 0.000 0.248 455 N C -1.242 174.396 175.510 0.213 0.000 1.093 455 N CA 0.610 53.723 53.050 0.105 0.000 0.699 455 N CB -1.093 37.481 38.487 0.144 0.000 1.016 455 N HN 0.570 nan 8.380 nan 0.000 0.552 456 H N 0.181 119.154 119.070 -0.161 0.000 2.572 456 H HA 0.475 5.304 4.556 0.456 0.000 0.248 456 H C 0.079 175.376 175.328 -0.051 0.000 1.397 456 H CA -0.052 55.963 56.048 -0.054 0.000 1.319 456 H CB 0.484 30.152 29.762 -0.157 0.000 1.452 456 H HN 0.341 nan 8.280 nan 0.000 0.535 457 A N 3.989 126.841 122.820 0.053 0.000 2.545 457 A HA 0.130 4.717 4.320 0.444 0.000 0.253 457 A C 0.015 177.627 177.584 0.046 0.000 1.074 457 A CA -0.032 52.018 52.037 0.021 0.000 0.760 457 A CB -0.288 18.716 19.000 0.007 0.000 1.005 457 A HN 0.517 nan 8.150 nan 0.000 0.506 458 I N 4.432 125.016 120.570 0.024 0.000 2.306 458 I HA 0.319 4.755 4.170 0.444 0.000 0.288 458 I C 0.698 176.827 176.117 0.020 0.000 1.036 458 I CA 0.346 61.669 61.300 0.038 0.000 1.221 458 I CB 0.148 38.166 38.000 0.029 0.000 1.385 458 I HN 0.769 nan 8.210 nan 0.000 0.472 459 T N 4.238 118.804 114.554 0.020 0.000 2.901 459 T HA 0.667 5.283 4.350 0.444 0.000 0.293 459 T C -2.958 171.748 174.700 0.010 0.000 1.084 459 T CA -2.304 59.798 62.100 0.004 0.000 1.008 459 T CB 2.029 70.887 68.868 -0.016 0.000 1.170 459 T HN 0.090 nan 8.240 nan 0.000 0.509 460 P HA 0.258 nan 4.420 nan 0.000 0.271 460 P C -0.411 176.897 177.300 0.014 0.000 1.220 460 P CA -0.664 62.447 63.100 0.018 0.000 0.768 460 P CB 0.197 31.904 31.700 0.013 0.000 0.848 461 L N 3.764 125.012 121.223 0.043 0.000 2.584 461 L HA 0.036 4.642 4.340 0.444 0.000 0.272 461 L C 0.164 177.060 176.870 0.044 0.000 1.195 461 L CA 1.062 55.936 54.840 0.056 0.000 0.920 461 L CB -0.518 41.609 42.059 0.114 0.000 1.173 461 L HN 0.291 nan 8.230 nan 0.000 0.489 462 S N 6.530 122.230 115.700 0.000 0.000 2.646 462 S HA 0.564 5.301 4.470 0.444 0.000 0.276 462 S C -2.333 172.335 174.600 0.112 0.000 1.222 462 S CA -0.937 57.260 58.200 -0.005 0.000 1.014 462 S CB 0.988 64.100 63.200 -0.146 0.000 0.991 462 S HN 0.631 nan 8.310 nan 0.000 0.533 463 P HA 0.138 nan 4.420 nan 0.000 0.270 463 P C -0.584 176.848 177.300 0.220 0.000 1.223 463 P CA -0.276 62.907 63.100 0.138 0.000 0.785 463 P CB 0.311 32.059 31.700 0.081 0.000 0.923 464 S N 0.000 115.780 115.700 0.133 0.000 2.573 464 S HA 0.317 5.053 4.470 0.444 0.000 0.277 464 S C 0.691 175.272 174.600 -0.032 0.000 1.346 464 S CA -0.295 57.895 58.200 -0.017 0.000 1.034 464 S CB 0.144 63.290 63.200 -0.090 0.000 0.879 464 S HN 0.671 nan 8.310 nan 0.000 0.528 465 A N 2.970 125.701 122.820 -0.148 0.000 2.272 465 A HA 0.591 5.177 4.320 0.444 0.000 0.275 465 A C -2.391 175.135 177.584 -0.096 0.000 1.096 465 A CA -1.580 50.416 52.037 -0.068 0.000 0.822 465 A CB -0.772 18.185 19.000 -0.070 0.000 1.088 465 A HN 0.544 nan 8.150 nan 0.000 0.495 466 P HA 0.086 nan 4.420 nan 0.000 0.266 466 P C -0.414 176.847 177.300 -0.065 0.000 1.193 466 P CA 0.049 63.122 63.100 -0.044 0.000 0.770 466 P CB 0.290 31.977 31.700 -0.022 0.000 0.836 467 K N 2.541 122.912 120.400 -0.048 0.000 2.485 467 K HA 0.101 4.687 4.320 0.444 0.000 0.277 467 K C -0.371 176.208 176.600 -0.034 0.000 0.990 467 K CA 0.628 56.889 56.287 -0.043 0.000 0.994 467 K CB -0.298 32.193 32.500 -0.015 0.000 0.906 467 K HN 0.326 nan 8.250 nan 0.000 0.488 468 I N 7.490 128.040 120.570 -0.034 0.000 2.330 468 I HA 0.254 4.690 4.170 0.444 0.000 0.289 468 I C -1.796 174.318 176.117 -0.005 0.000 1.001 468 I CA -2.384 58.904 61.300 -0.020 0.000 1.193 468 I CB 1.420 39.404 38.000 -0.025 0.000 1.345 468 I HN 0.630 nan 8.210 nan 0.000 0.461 469 P HA -0.017 nan 4.420 nan 0.000 0.266 469 P C 0.921 178.228 177.300 0.011 0.000 1.195 469 P CA -0.173 62.932 63.100 0.010 0.000 0.768 469 P CB 1.369 33.076 31.700 0.012 0.000 0.838 470 I N 3.107 123.686 120.570 0.015 0.000 2.181 470 I HA -0.321 4.115 4.170 0.444 0.000 0.247 470 I C 2.169 178.294 176.117 0.014 0.000 1.081 470 I CA 1.986 63.295 61.300 0.014 0.000 1.340 470 I CB -0.660 37.351 38.000 0.019 0.000 1.036 470 I HN 0.525 nan 8.210 nan 0.000 0.417 471 E N -0.014 120.197 120.200 0.018 0.000 2.153 471 E HA -0.163 4.454 4.350 0.444 0.000 0.194 471 E C 2.081 178.687 176.600 0.010 0.000 0.988 471 E CA 1.856 58.266 56.400 0.017 0.000 0.811 471 E CB -1.013 28.700 29.700 0.022 0.000 0.746 471 E HN 0.439 nan 8.360 nan 0.000 0.466 472 V N 1.664 121.583 119.914 0.009 0.000 2.453 472 V HA -0.170 4.216 4.120 0.444 0.000 0.247 472 V C 2.604 178.699 176.094 0.002 0.000 1.048 472 V CA 1.087 63.391 62.300 0.006 0.000 1.049 472 V CB -0.470 31.356 31.823 0.006 0.000 0.672 472 V HN 0.184 nan 8.190 nan 0.000 0.457 473 L N -0.562 120.662 121.223 0.001 0.000 2.056 473 L HA -0.129 4.478 4.340 0.444 0.000 0.207 473 L C 2.261 179.125 176.870 -0.009 0.000 1.078 473 L CA 1.450 56.288 54.840 -0.003 0.000 0.749 473 L CB -0.439 41.620 42.059 -0.000 0.000 0.901 473 L HN 0.295 nan 8.230 nan 0.000 0.433 474 L N -0.463 120.756 121.223 -0.007 0.000 2.456 474 L HA -0.135 4.472 4.340 0.444 0.000 0.224 474 L C 2.115 178.972 176.870 -0.021 0.000 1.148 474 L CA 0.642 55.473 54.840 -0.015 0.000 0.825 474 L CB -0.477 41.580 42.059 -0.005 0.000 0.937 474 L HN 0.344 nan 8.230 nan 0.000 0.450 475 E N 0.670 120.862 120.200 -0.014 0.000 2.274 475 E HA -0.118 4.498 4.350 0.444 0.000 0.194 475 E C 2.087 178.672 176.600 -0.024 0.000 0.996 475 E CA 0.806 57.197 56.400 -0.015 0.000 0.840 475 E CB -0.001 29.696 29.700 -0.005 0.000 0.772 475 E HN 0.478 nan 8.360 nan 0.000 0.491 476 A N 1.283 124.087 122.820 -0.027 0.000 2.235 476 A HA -0.070 4.516 4.320 0.444 0.000 0.208 476 A C 2.176 179.729 177.584 -0.053 0.000 1.172 476 A CA 1.147 53.163 52.037 -0.035 0.000 0.786 476 A CB -0.652 18.330 19.000 -0.030 0.000 0.804 476 A HN 0.302 nan 8.150 nan 0.000 0.479 477 T N -2.248 112.268 114.554 -0.063 0.000 3.118 477 T HA 0.047 4.664 4.350 0.444 0.000 0.260 477 T C 0.841 175.488 174.700 -0.089 0.000 1.139 477 T CA 0.359 62.402 62.100 -0.094 0.000 1.085 477 T CB -0.419 68.376 68.868 -0.122 0.000 0.934 477 T HN 0.439 nan 8.240 nan 0.000 0.518 478 K N 3.072 123.433 120.400 -0.065 0.000 2.453 478 K HA 0.137 4.723 4.320 0.444 0.000 0.280 478 K C -2.622 173.943 176.600 -0.060 0.000 1.045 478 K CA -1.600 54.653 56.287 -0.057 0.000 1.059 478 K CB 0.158 32.633 32.500 -0.040 0.000 0.901 478 K HN 0.104 nan 8.250 nan 0.000 0.475 479 P HA -0.014 nan 4.420 nan 0.000 0.265 479 P C -1.172 176.097 177.300 -0.051 0.000 1.193 479 P CA 0.059 63.126 63.100 -0.056 0.000 0.765 479 P CB 0.841 32.511 31.700 -0.050 0.000 0.823 480 T N 0.386 114.905 114.554 -0.059 0.000 2.912 480 T HA 0.517 5.134 4.350 0.444 0.000 0.299 480 T C -0.282 174.370 174.700 -0.079 0.000 1.052 480 T CA -1.281 60.775 62.100 -0.073 0.000 0.996 480 T CB 1.324 70.133 68.868 -0.099 0.000 1.070 480 T HN 0.131 nan 8.240 nan 0.000 0.465 481 R N 2.507 122.960 120.500 -0.079 0.000 2.491 481 R HA 0.397 5.004 4.340 0.444 0.000 0.283 481 R C -1.894 174.330 176.300 -0.127 0.000 1.072 481 R CA -1.308 54.753 56.100 -0.066 0.000 1.048 481 R CB 0.247 30.526 30.300 -0.036 0.000 0.983 481 R HN 0.546 nan 8.270 nan 0.000 0.450 482 P HA 0.019 nan 4.420 nan 0.000 0.274 482 P C -0.665 176.644 177.300 0.015 0.000 1.246 482 P CA -0.163 62.898 63.100 -0.065 0.000 0.795 482 P CB 0.497 32.201 31.700 0.007 0.000 1.006 483 F N 1.094 121.226 119.950 0.304 0.000 2.496 483 F HA 0.195 4.977 4.527 0.426 0.000 0.344 483 F C -1.126 174.903 175.800 0.382 0.000 1.155 483 F CA -1.574 56.606 58.000 0.300 0.000 1.302 483 F CB -0.873 38.315 39.000 0.314 0.000 1.159 483 F HN 0.217 nan 8.300 nan 0.000 0.595 484 P HA -0.040 nan 4.420 nan 0.000 0.271 484 P C -0.737 176.828 177.300 0.442 0.000 1.216 484 P CA -0.188 63.135 63.100 0.371 0.000 0.776 484 P CB 0.796 32.632 31.700 0.226 0.000 0.881 485 W N 2.947 124.320 121.300 0.122 0.000 2.627 485 W HA 0.361 5.283 4.660 0.437 0.000 0.339 485 W C -0.101 176.462 176.519 0.074 0.000 1.058 485 W CA -0.837 56.572 57.345 0.107 0.000 1.223 485 W CB 1.996 31.520 29.460 0.106 0.000 1.389 485 W HN 0.231 nan 8.180 nan 0.000 0.541 486 L N 1.959 123.283 121.223 0.168 0.000 2.453 486 L HA -0.040 4.566 4.340 0.444 0.000 0.261 486 L C 1.280 178.265 176.870 0.192 0.000 1.179 486 L CA 0.319 55.232 54.840 0.121 0.000 0.813 486 L CB 0.569 42.650 42.059 0.036 0.000 1.110 486 L HN 0.494 nan 8.230 nan 0.000 0.466 487 D N 0.138 120.618 120.400 0.133 0.000 2.162 487 D HA -0.034 4.872 4.640 0.444 0.000 0.203 487 D C -0.175 176.189 176.300 0.108 0.000 0.967 487 D CA 1.120 55.193 54.000 0.122 0.000 0.840 487 D CB 0.532 41.382 40.800 0.084 0.000 0.972 487 D HN 0.518 nan 8.370 nan 0.000 0.482 488 E N -0.616 119.635 120.200 0.086 0.000 2.331 488 E HA 0.230 4.846 4.350 0.444 0.000 0.275 488 E C -0.929 175.705 176.600 0.056 0.000 0.895 488 E CA -0.623 55.819 56.400 0.070 0.000 0.753 488 E CB 1.842 31.572 29.700 0.049 0.000 1.216 488 E HN -0.132 nan 8.360 nan 0.000 0.434 489 T N 0.444 115.030 114.554 0.054 0.000 2.856 489 T HA -0.015 4.601 4.350 0.444 0.000 0.306 489 T C 0.670 175.378 174.700 0.013 0.000 1.062 489 T CA -0.022 62.096 62.100 0.030 0.000 1.083 489 T CB 0.339 69.230 68.868 0.038 0.000 0.984 489 T HN 0.594 nan 8.240 nan 0.000 0.542 490 D N 2.090 122.487 120.400 -0.006 0.000 2.349 490 D HA 0.045 4.951 4.640 0.444 0.000 0.214 490 D C 0.422 176.711 176.300 -0.019 0.000 1.063 490 D CA 0.179 54.171 54.000 -0.013 0.000 0.847 490 D CB 0.117 40.903 40.800 -0.023 0.000 0.933 490 D HN 0.326 nan 8.370 nan 0.000 0.513 491 M N 1.090 120.678 119.600 -0.019 0.000 3.062 491 M HA 0.231 4.978 4.480 0.444 0.000 0.270 491 M C -0.449 175.841 176.300 -0.017 0.000 1.270 491 M CA -0.346 54.935 55.300 -0.032 0.000 0.702 491 M CB 0.886 33.452 32.600 -0.056 0.000 1.398 491 M HN -0.180 nan 8.290 nan 0.000 0.490 492 K N 0.571 120.969 120.400 -0.003 0.000 2.355 492 K HA 0.128 4.715 4.320 0.444 0.000 0.270 492 K C 1.442 178.040 176.600 -0.003 0.000 1.003 492 K CA -0.150 56.146 56.287 0.014 0.000 0.957 492 K CB 1.727 34.238 32.500 0.018 0.000 0.939 492 K HN 0.311 nan 8.250 nan 0.000 0.482 493 V N -1.112 118.810 119.914 0.013 0.000 3.078 493 V HA -0.176 4.210 4.120 0.444 0.000 0.265 493 V C 0.688 176.768 176.094 -0.022 0.000 1.122 493 V CA 1.461 63.749 62.300 -0.020 0.000 1.141 493 V CB -0.407 31.412 31.823 -0.007 0.000 0.735 493 V HN 0.607 nan 8.190 nan 0.000 0.498 494 D N 1.068 121.466 120.400 -0.003 0.000 2.838 494 D HA 0.379 5.285 4.640 0.444 0.000 0.245 494 D C 1.060 177.354 176.300 -0.010 0.000 1.424 494 D CA 1.082 55.080 54.000 -0.004 0.000 1.214 494 D CB -0.360 40.446 40.800 0.010 0.000 0.937 494 D HN 0.511 nan 8.370 nan 0.000 0.232 495 G N 0.000 108.799 108.800 -0.002 0.000 5.446 495 G HA2 0.000 4.226 3.960 0.444 0.000 0.244 495 G HA3 0.000 4.226 3.960 0.444 0.000 0.244 495 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 495 G HN 0.000 nan 8.290 nan 0.000 0.925