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 1zum_1_C DATA FIRST_RESID 7 DATA SEQUENCE AVPAPNQQPE VFCNQIFINN EWHDAVSRKT FPTVNPSTGE VICQVAEGDK DATA SEQUENCE EDVDKAVKAA RAAFQLGSPW RRMDASHRGR LLNRLADLIE RDRTYLAALE DATA SEQUENCE TLDNGKPYVI SYLVDLDMVL KCLRYYAGWA DKYHGKTIPI DGDFFSYTRH DATA SEQUENCE EPVGVCGQII PWNFPLLMQA WKLGPALATG NVVVMKVAEQ TPLTALYVAN DATA SEQUENCE LIKEAGFPPG VVNIVPGFGP TAGAAIASHE DVDKVAFTGX XXXXXXXXXX DATA SEQUENCE XXXXXXKRVT LELGGKSPNI IMSDADMDWA VEQAHFALFF NQGQCCCAGS DATA SEQUENCE RTFVQEDIYD EFVERSVARA KSRVVGNPFD SKTEQGPQVD ETQFKKILGY DATA SEQUENCE INTGKQEGAK LLCGGGIAAD RGYFIQPTVF GDVQDGMTIA KEEIFGPVMQ DATA SEQUENCE ILKFKTIEEV VGRANNSXXG LAAAVFTKDL DKANYLSQAL QAGTVWVNCY DATA SEQUENCE DVFGAQSPFG GXXXXXXXRE LGEYGLQAYT KVKTVTVKVP QKNS 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.581 177.584 -0.005 0.000 1.274 7 A CA 0.000 52.054 52.037 0.028 0.000 0.836 7 A CB 0.000 19.023 19.000 0.038 0.000 0.831 8 V N 4.261 124.132 119.914 -0.072 0.000 2.656 8 V HA 0.812 4.988 4.120 0.093 0.000 0.307 8 V C -2.357 173.620 176.094 -0.195 0.000 1.051 8 V CA -1.762 60.367 62.300 -0.284 0.000 0.893 8 V CB 1.647 33.296 31.823 -0.290 0.000 0.999 8 V HN 0.849 nan 8.190 nan 0.000 0.426 9 P HA 0.363 nan 4.420 nan 0.000 0.271 9 P C -0.739 176.571 177.300 0.017 0.000 1.233 9 P CA -0.159 62.896 63.100 -0.075 0.000 0.789 9 P CB 0.416 32.094 31.700 -0.038 0.000 0.951 10 A N 2.476 125.297 122.820 0.002 0.000 2.454 10 A HA 0.415 4.791 4.320 0.093 0.000 0.260 10 A C -1.840 175.672 177.584 -0.120 0.000 1.106 10 A CA -0.853 51.158 52.037 -0.043 0.000 0.780 10 A CB -0.891 18.082 19.000 -0.045 0.000 1.044 10 A HN 0.417 nan 8.150 nan 0.000 0.498 11 P HA 0.182 nan 4.420 nan 0.000 0.278 11 P C -0.924 176.172 177.300 -0.339 0.000 1.258 11 P CA -0.719 62.070 63.100 -0.519 0.000 0.811 11 P CB 0.829 31.782 31.700 -1.245 0.000 1.063 12 N N 1.165 119.707 118.700 -0.262 0.000 2.500 12 N HA 0.042 4.838 4.740 0.093 0.000 0.236 12 N C 0.827 176.046 175.510 -0.485 0.000 1.022 12 N CA 0.004 52.907 53.050 -0.246 0.000 0.935 12 N CB 0.391 38.830 38.487 -0.080 0.000 1.147 12 N HN 0.226 nan 8.380 nan 0.000 0.512 13 Q N 1.751 121.128 119.800 -0.705 0.000 2.508 13 Q HA -0.071 4.325 4.340 0.093 0.000 0.214 13 Q C -0.202 175.381 176.000 -0.695 0.000 0.979 13 Q CA 0.958 56.027 55.803 -1.224 0.000 0.911 13 Q CB 0.194 28.378 28.738 -0.924 0.000 0.969 13 Q HN 0.659 nan 8.270 nan 0.000 0.504 14 Q N 0.441 120.016 119.800 -0.375 0.000 2.928 14 Q HA 0.260 4.656 4.340 0.093 0.000 0.353 14 Q C -2.496 173.423 176.000 -0.135 0.000 0.870 14 Q CA -1.716 53.963 55.803 -0.208 0.000 0.963 14 Q CB 1.262 29.905 28.738 -0.159 0.000 1.419 14 Q HN 0.066 nan 8.270 nan 0.000 0.396 15 P HA -0.069 nan 4.420 nan 0.000 0.266 15 P C -0.234 177.040 177.300 -0.044 0.000 1.195 15 P CA 0.059 63.155 63.100 -0.006 0.000 0.768 15 P CB 0.698 32.351 31.700 -0.079 0.000 0.838 16 E N 1.838 122.005 120.200 -0.055 0.000 2.349 16 E HA 0.264 4.670 4.350 0.093 0.000 0.265 16 E C -0.973 175.323 176.600 -0.506 0.000 1.064 16 E CA -0.347 55.841 56.400 -0.353 0.000 0.886 16 E CB 0.522 29.886 29.700 -0.560 0.000 1.036 16 E HN 0.054 nan 8.360 nan 0.000 0.413 17 V N 5.717 125.316 119.914 -0.525 0.000 2.370 17 V HA 0.221 4.397 4.120 0.093 0.000 0.283 17 V C -0.019 175.771 176.094 -0.507 0.000 1.023 17 V CA -0.153 61.925 62.300 -0.369 0.000 0.857 17 V CB 0.841 32.545 31.823 -0.198 0.000 0.985 17 V HN 0.731 nan 8.190 nan 0.000 0.443 18 F N 1.546 121.513 119.950 0.028 0.000 2.717 18 F HA 0.279 4.862 4.527 0.093 0.000 0.297 18 F C 0.850 176.539 175.800 -0.185 0.000 1.113 18 F CA -0.081 57.899 58.000 -0.034 0.000 1.319 18 F CB 0.529 39.563 39.000 0.055 0.000 1.097 18 F HN 0.383 nan 8.300 nan 0.000 0.595 19 C N 1.883 121.150 119.300 -0.054 0.000 2.397 19 C HA 0.436 4.952 4.460 0.093 0.000 0.325 19 C C 0.115 174.921 174.990 -0.306 0.000 1.201 19 C CA -0.868 57.877 59.018 -0.456 0.000 1.377 19 C CB 0.582 28.048 27.740 -0.456 0.000 2.038 19 C HN 0.519 nan 8.230 nan 0.000 0.457 20 N N 1.248 119.741 118.700 -0.345 0.000 2.453 20 N HA 0.097 4.893 4.740 0.093 0.000 0.267 20 N C -0.561 174.909 175.510 -0.066 0.000 1.482 20 N CA -0.268 52.684 53.050 -0.163 0.000 0.841 20 N CB 0.009 38.400 38.487 -0.160 0.000 1.408 20 N HN 0.800 nan 8.380 nan 0.000 0.490 21 Q N -0.176 119.650 119.800 0.043 0.000 2.873 21 Q HA 0.576 4.972 4.340 0.093 0.000 0.297 21 Q C -0.543 175.776 176.000 0.530 0.000 1.064 21 Q CA -1.020 54.952 55.803 0.282 0.000 0.816 21 Q CB 1.967 30.907 28.738 0.337 0.000 1.481 21 Q HN 0.130 nan 8.270 nan 0.000 0.488 22 I N 1.298 122.138 120.570 0.450 0.000 2.441 22 I HA 0.139 4.365 4.170 0.093 0.000 0.287 22 I C -0.691 175.653 176.117 0.379 0.000 1.049 22 I CA -0.015 61.498 61.300 0.356 0.000 1.381 22 I CB 0.339 38.461 38.000 0.204 0.000 1.409 22 I HN 0.373 nan 8.210 nan 0.000 0.523 23 F N 8.256 128.208 119.950 0.004 0.000 2.361 23 F HA 0.622 5.205 4.527 0.093 0.000 0.364 23 F C -0.568 175.078 175.800 -0.257 0.000 1.117 23 F CA -0.403 57.383 58.000 -0.357 0.000 1.071 23 F CB 0.388 39.023 39.000 -0.609 0.000 1.188 23 F HN 0.185 nan 8.300 nan 0.000 0.464 24 I N 5.598 125.811 120.570 -0.595 0.000 2.569 24 I HA 0.206 4.432 4.170 0.093 0.000 0.290 24 I C -0.326 175.467 176.117 -0.539 0.000 1.088 24 I CA -1.096 59.884 61.300 -0.533 0.000 1.047 24 I CB 1.838 39.496 38.000 -0.570 0.000 1.237 24 I HN 0.505 nan 8.210 nan 0.000 0.421 25 N N 4.806 123.235 118.700 -0.452 0.000 2.716 25 N HA -0.250 4.546 4.740 0.093 0.000 0.250 25 N C 0.061 175.306 175.510 -0.442 0.000 1.033 25 N CA 1.291 54.142 53.050 -0.332 0.000 0.727 25 N CB -0.981 37.406 38.487 -0.167 0.000 0.950 25 N HN 0.925 nan 8.380 nan 0.000 0.541 26 N N -1.627 116.565 118.700 -0.846 0.000 2.708 26 N HA -0.243 4.553 4.740 0.093 0.000 0.251 26 N C -0.874 174.246 175.510 -0.650 0.000 1.123 26 N CA 1.213 53.786 53.050 -0.795 0.000 0.739 26 N CB -0.379 37.968 38.487 -0.234 0.000 1.113 26 N HN 0.619 nan 8.380 nan 0.000 0.561 27 E N -0.898 118.864 120.200 -0.730 0.000 2.312 27 E HA 0.369 4.775 4.350 0.093 0.000 0.267 27 E C -1.019 175.369 176.600 -0.354 0.000 0.894 27 E CA -0.696 55.467 56.400 -0.395 0.000 0.773 27 E CB 1.157 30.740 29.700 -0.195 0.000 1.241 27 E HN 0.131 nan 8.360 nan 0.000 0.432 28 W N 1.962 123.282 121.300 0.034 0.000 2.361 28 W HA 0.293 5.010 4.660 0.094 0.000 0.309 28 W C 0.267 176.793 176.519 0.012 0.000 1.122 28 W CA -0.292 57.136 57.345 0.138 0.000 1.208 28 W CB 0.780 30.314 29.460 0.123 0.000 1.246 28 W HN 0.284 nan 8.180 nan 0.000 0.490 29 H N 1.860 121.093 119.070 0.272 0.000 2.690 29 H HA 0.222 4.834 4.556 0.093 0.000 0.368 29 H C -0.691 174.739 175.328 0.169 0.000 1.150 29 H CA -1.126 55.019 56.048 0.162 0.000 1.174 29 H CB 2.087 31.898 29.762 0.082 0.000 1.684 29 H HN 0.208 nan 8.280 nan 0.000 0.538 30 D N 0.687 121.229 120.400 0.238 0.000 2.354 30 D HA 0.288 4.984 4.640 0.093 0.000 0.247 30 D C 0.298 176.699 176.300 0.168 0.000 1.138 30 D CA -0.398 53.704 54.000 0.169 0.000 0.958 30 D CB 1.145 42.013 40.800 0.113 0.000 1.144 30 D HN 0.620 nan 8.370 nan 0.000 0.458 31 A N 0.588 123.494 122.820 0.142 0.000 2.466 31 A HA 0.111 4.487 4.320 0.093 0.000 0.238 31 A C 1.532 179.181 177.584 0.108 0.000 1.074 31 A CA -0.420 51.695 52.037 0.131 0.000 0.774 31 A CB 0.284 19.367 19.000 0.138 0.000 1.015 31 A HN 0.409 nan 8.150 nan 0.000 0.498 32 V N 2.043 122.013 119.914 0.094 0.000 2.392 32 V HA -0.234 3.942 4.120 0.093 0.000 0.249 32 V C 2.707 178.843 176.094 0.070 0.000 1.059 32 V CA 2.715 65.061 62.300 0.077 0.000 1.051 32 V CB -0.883 30.979 31.823 0.064 0.000 0.658 32 V HN 1.123 nan 8.190 nan 0.000 0.455 33 S N -0.749 114.995 115.700 0.074 0.000 2.522 33 S HA -0.089 4.437 4.470 0.093 0.000 0.227 33 S C 1.258 175.898 174.600 0.066 0.000 0.986 33 S CA 0.429 58.668 58.200 0.065 0.000 0.929 33 S CB -0.198 63.043 63.200 0.069 0.000 0.769 33 S HN 0.597 nan 8.310 nan 0.000 0.529 34 R N -0.126 120.420 120.500 0.077 0.000 3.954 34 R HA -0.115 4.281 4.340 0.093 0.000 0.422 34 R C -0.686 175.658 176.300 0.075 0.000 1.091 34 R CA 1.125 57.268 56.100 0.072 0.000 1.168 34 R CB -2.211 28.122 30.300 0.056 0.000 1.752 34 R HN 0.537 nan 8.270 nan 0.000 0.547 35 K N 1.414 121.870 120.400 0.093 0.000 2.258 35 K HA 0.259 4.635 4.320 0.093 0.000 0.264 35 K C 0.817 177.498 176.600 0.135 0.000 1.007 35 K CA 0.692 57.044 56.287 0.109 0.000 0.941 35 K CB 0.806 33.381 32.500 0.125 0.000 0.966 35 K HN 0.229 nan 8.250 nan 0.000 0.480 36 T N -1.187 113.446 114.554 0.132 0.000 2.864 36 T HA 0.677 5.083 4.350 0.093 0.000 0.299 36 T C -0.930 173.885 174.700 0.191 0.000 1.166 36 T CA -1.052 61.104 62.100 0.093 0.000 1.007 36 T CB 0.763 69.618 68.868 -0.023 0.000 1.219 36 T HN 0.466 nan 8.240 nan 0.000 0.506 37 F N -0.687 119.340 119.950 0.128 0.000 2.576 37 F HA 0.878 5.461 4.527 0.093 0.000 0.313 37 F C -3.095 172.759 175.800 0.091 0.000 1.078 37 F CA -2.967 55.130 58.000 0.161 0.000 0.921 37 F CB 1.425 40.624 39.000 0.332 0.000 1.232 37 F HN 0.417 nan 8.300 nan 0.000 0.459 38 P HA 0.203 nan 4.420 nan 0.000 0.282 38 P C -0.902 176.504 177.300 0.177 0.000 1.249 38 P CA -0.146 63.002 63.100 0.080 0.000 0.806 38 P CB 1.963 33.714 31.700 0.086 0.000 0.984 39 T N 1.296 115.884 114.554 0.057 0.000 2.823 39 T HA 0.436 4.842 4.350 0.093 0.000 0.279 39 T C -0.631 174.092 174.700 0.038 0.000 0.998 39 T CA -0.550 61.604 62.100 0.091 0.000 0.994 39 T CB 0.540 69.441 68.868 0.056 0.000 0.960 39 T HN 0.075 nan 8.240 nan 0.000 0.448 40 V N 5.082 125.018 119.914 0.037 0.000 2.630 40 V HA 0.485 4.661 4.120 0.093 0.000 0.305 40 V C 0.316 176.411 176.094 0.000 0.000 1.046 40 V CA -1.135 61.178 62.300 0.022 0.000 0.934 40 V CB 1.839 33.694 31.823 0.054 0.000 1.003 40 V HN 0.887 nan 8.190 nan 0.000 0.451 41 N N 5.446 124.136 118.700 -0.016 0.000 2.406 41 N HA 0.246 5.042 4.740 0.093 0.000 0.251 41 N C -1.462 174.007 175.510 -0.068 0.000 1.069 41 N CA -2.061 50.970 53.050 -0.032 0.000 0.947 41 N CB 1.693 40.167 38.487 -0.022 0.000 1.111 41 N HN 0.329 nan 8.380 nan 0.000 0.497 42 P HA -0.028 nan 4.420 nan 0.000 0.230 42 P C 0.582 177.656 177.300 -0.375 0.000 1.158 42 P CA 0.655 63.694 63.100 -0.102 0.000 0.769 42 P CB 0.465 32.148 31.700 -0.029 0.000 0.807 43 S N -0.535 115.014 115.700 -0.250 0.000 2.446 43 S HA -0.028 4.498 4.470 0.093 0.000 0.225 43 S C 1.774 176.325 174.600 -0.083 0.000 1.016 43 S CA 1.726 59.819 58.200 -0.177 0.000 0.943 43 S CB -0.496 62.739 63.200 0.058 0.000 0.786 43 S HN 0.445 nan 8.310 nan 0.000 0.508 44 T N -3.332 111.136 114.554 -0.143 0.000 2.958 44 T HA 0.460 4.866 4.350 0.093 0.000 0.256 44 T C 1.469 176.041 174.700 -0.213 0.000 0.983 44 T CA 0.746 62.773 62.100 -0.121 0.000 0.924 44 T CB 0.423 69.257 68.868 -0.056 0.000 1.136 44 T HN 0.455 nan 8.240 nan 0.000 0.506 45 G N 1.477 110.101 108.800 -0.292 0.000 2.179 45 G HA2 -0.228 3.788 3.960 0.093 0.000 0.260 45 G HA3 -0.228 3.788 3.960 0.093 0.000 0.260 45 G C -0.231 174.609 174.900 -0.101 0.000 0.977 45 G CA 0.258 45.194 45.100 -0.274 0.000 0.641 45 G HN 0.677 nan 8.290 nan 0.000 0.533 46 E N -0.456 119.698 120.200 -0.078 0.000 2.248 46 E HA 0.529 4.935 4.350 0.093 0.000 0.272 46 E C 0.376 176.961 176.600 -0.025 0.000 1.008 46 E CA -0.914 55.461 56.400 -0.042 0.000 0.856 46 E CB 2.069 31.744 29.700 -0.043 0.000 1.120 46 E HN 0.070 nan 8.360 nan 0.000 0.397 47 V N 3.433 123.337 119.914 -0.016 0.000 2.572 47 V HA -0.040 4.136 4.120 0.093 0.000 0.291 47 V C 1.184 177.262 176.094 -0.026 0.000 1.039 47 V CA 0.627 62.921 62.300 -0.011 0.000 1.055 47 V CB 0.436 32.255 31.823 -0.007 0.000 0.969 47 V HN 0.663 nan 8.190 nan 0.000 0.482 48 I N 3.717 124.269 120.570 -0.030 0.000 2.385 48 I HA 0.074 4.300 4.170 0.093 0.000 0.244 48 I C 0.971 177.051 176.117 -0.063 0.000 1.089 48 I CA 1.212 62.484 61.300 -0.046 0.000 1.410 48 I CB 0.247 38.221 38.000 -0.044 0.000 1.117 48 I HN 0.877 nan 8.210 nan 0.000 0.429 49 C N -2.139 117.118 119.300 -0.071 0.000 3.233 49 C HA 0.425 4.941 4.460 0.093 0.000 0.358 49 C C -1.430 173.491 174.990 -0.116 0.000 1.461 49 C CA -1.125 57.839 59.018 -0.091 0.000 1.180 49 C CB 1.272 28.946 27.740 -0.110 0.000 1.604 49 C HN 0.170 nan 8.230 nan 0.000 0.437 50 Q N 0.435 120.153 119.800 -0.137 0.000 2.226 50 Q HA 0.804 5.200 4.340 0.093 0.000 0.256 50 Q C -0.860 174.962 176.000 -0.297 0.000 0.962 50 Q CA -0.367 55.320 55.803 -0.194 0.000 0.887 50 Q CB 2.136 30.803 28.738 -0.117 0.000 1.282 50 Q HN 0.733 nan 8.270 nan 0.000 0.449 51 V N 0.386 119.975 119.914 -0.541 0.000 2.841 51 V HA 0.499 4.675 4.120 0.093 0.000 0.310 51 V C -0.532 175.275 176.094 -0.479 0.000 1.090 51 V CA -1.187 60.766 62.300 -0.578 0.000 0.930 51 V CB 1.965 33.274 31.823 -0.857 0.000 1.014 51 V HN 0.916 nan 8.190 nan 0.000 0.425 52 A N 2.325 125.059 122.820 -0.143 0.000 2.546 52 A HA 0.234 4.610 4.320 0.093 0.000 0.243 52 A C 0.334 178.047 177.584 0.215 0.000 1.063 52 A CA 0.287 52.354 52.037 0.050 0.000 0.757 52 A CB -0.103 18.973 19.000 0.126 0.000 0.991 52 A HN 0.906 nan 8.150 nan 0.000 0.503 53 E N 2.914 123.306 120.200 0.320 0.000 1.986 53 E HA 0.390 4.796 4.350 0.093 0.000 0.264 53 E C 0.598 177.382 176.600 0.307 0.000 1.023 53 E CA -0.311 56.388 56.400 0.498 0.000 0.834 53 E CB 0.218 30.254 29.700 0.560 0.000 1.111 53 E HN 0.804 nan 8.360 nan 0.000 0.417 54 G N 3.407 112.367 108.800 0.267 0.000 2.483 54 G HA2 0.067 4.083 3.960 0.093 0.000 0.248 54 G HA3 0.067 4.083 3.960 0.093 0.000 0.248 54 G C -0.403 174.593 174.900 0.160 0.000 1.248 54 G CA -0.234 44.974 45.100 0.181 0.000 0.838 54 G HN 0.593 nan 8.290 nan 0.000 0.566 55 D N -0.018 120.455 120.400 0.122 0.000 2.781 55 D HA 0.188 4.884 4.640 0.093 0.000 0.295 55 D C 1.258 177.607 176.300 0.081 0.000 1.143 55 D CA -0.809 53.252 54.000 0.102 0.000 1.076 55 D CB 1.842 42.696 40.800 0.091 0.000 1.444 55 D HN 0.294 nan 8.370 nan 0.000 0.567 56 K N 0.448 120.889 120.400 0.068 0.000 2.077 56 K HA -0.253 4.123 4.320 0.093 0.000 0.213 56 K C 1.607 178.247 176.600 0.066 0.000 1.051 56 K CA 2.006 58.331 56.287 0.064 0.000 0.929 56 K CB 0.003 32.528 32.500 0.042 0.000 0.715 56 K HN 0.352 nan 8.250 nan 0.000 0.451 57 E N -0.025 120.208 120.200 0.056 0.000 2.110 57 E HA -0.179 4.227 4.350 0.093 0.000 0.193 57 E C 1.418 178.047 176.600 0.047 0.000 0.988 57 E CA 1.538 57.969 56.400 0.051 0.000 0.804 57 E CB 0.117 29.845 29.700 0.046 0.000 0.745 57 E HN 0.421 nan 8.360 nan 0.000 0.458 58 D N -0.189 120.242 120.400 0.051 0.000 2.183 58 D HA -0.110 4.586 4.640 0.093 0.000 0.203 58 D C 2.017 178.328 176.300 0.019 0.000 0.969 58 D CA 0.648 54.667 54.000 0.033 0.000 0.842 58 D CB 0.185 41.020 40.800 0.058 0.000 0.957 58 D HN 0.131 nan 8.370 nan 0.000 0.484 59 V N 1.960 121.903 119.914 0.048 0.000 2.358 59 V HA -0.197 3.979 4.120 0.093 0.000 0.246 59 V C 1.951 178.071 176.094 0.043 0.000 1.047 59 V CA 1.636 63.964 62.300 0.046 0.000 1.035 59 V CB -0.335 31.538 31.823 0.083 0.000 0.658 59 V HN 0.014 nan 8.190 nan 0.000 0.452 60 D N 0.050 120.509 120.400 0.099 0.000 2.123 60 D HA -0.164 4.532 4.640 0.093 0.000 0.196 60 D C 2.253 178.579 176.300 0.044 0.000 0.992 60 D CA 1.246 55.333 54.000 0.145 0.000 0.833 60 D CB -0.168 40.719 40.800 0.146 0.000 0.954 60 D HN 0.416 nan 8.370 nan 0.000 0.455 61 K N 0.470 120.871 120.400 0.002 0.000 2.057 61 K HA -0.026 4.350 4.320 0.093 0.000 0.207 61 K C 2.123 178.670 176.600 -0.089 0.000 1.049 61 K CA 1.125 57.384 56.287 -0.046 0.000 0.931 61 K CB -0.054 32.398 32.500 -0.080 0.000 0.714 61 K HN 0.021 nan 8.250 nan 0.000 0.440 62 A N 0.889 123.651 122.820 -0.096 0.000 1.898 62 A HA -0.108 4.268 4.320 0.093 0.000 0.216 62 A C 2.337 179.850 177.584 -0.117 0.000 1.181 62 A CA 1.298 53.266 52.037 -0.115 0.000 0.620 62 A CB -0.587 18.359 19.000 -0.089 0.000 0.819 62 A HN 0.067 nan 8.150 nan 0.000 0.442 63 V N 0.149 119.976 119.914 -0.145 0.000 2.343 63 V HA -0.281 3.895 4.120 0.093 0.000 0.247 63 V C 2.443 178.457 176.094 -0.133 0.000 1.051 63 V CA 2.363 64.531 62.300 -0.220 0.000 1.036 63 V CB -0.693 30.814 31.823 -0.527 0.000 0.654 63 V HN 0.539 nan 8.190 nan 0.000 0.451 64 K N 0.231 120.584 120.400 -0.080 0.000 2.063 64 K HA -0.153 4.224 4.320 0.093 0.000 0.208 64 K C 2.322 178.904 176.600 -0.030 0.000 1.048 64 K CA 1.550 57.819 56.287 -0.029 0.000 0.928 64 K CB -0.449 32.049 32.500 -0.004 0.000 0.713 64 K HN 0.476 nan 8.250 nan 0.000 0.442 65 A N 1.348 124.133 122.820 -0.057 0.000 1.902 65 A HA -0.125 4.251 4.320 0.093 0.000 0.217 65 A C 2.336 179.894 177.584 -0.044 0.000 1.181 65 A CA 1.873 53.873 52.037 -0.062 0.000 0.623 65 A CB -0.652 18.280 19.000 -0.113 0.000 0.818 65 A HN 0.351 nan 8.150 nan 0.000 0.443 66 A N -0.204 122.582 122.820 -0.057 0.000 1.898 66 A HA -0.107 4.269 4.320 0.093 0.000 0.216 66 A C 2.175 179.782 177.584 0.038 0.000 1.181 66 A CA 2.027 54.043 52.037 -0.035 0.000 0.620 66 A CB -0.431 18.523 19.000 -0.076 0.000 0.819 66 A HN 0.460 nan 8.150 nan 0.000 0.442 67 R N 0.399 120.914 120.500 0.026 0.000 2.081 67 R HA -0.041 4.355 4.340 0.093 0.000 0.235 67 R C 2.107 178.493 176.300 0.143 0.000 1.131 67 R CA 2.047 58.202 56.100 0.093 0.000 0.960 67 R CB -0.960 29.371 30.300 0.053 0.000 0.856 67 R HN 0.379 nan 8.270 nan 0.000 0.436 68 A N 0.311 123.182 122.820 0.085 0.000 1.877 68 A HA -0.039 4.337 4.320 0.093 0.000 0.216 68 A C 2.344 179.994 177.584 0.109 0.000 1.186 68 A CA 1.831 53.915 52.037 0.080 0.000 0.620 68 A CB -1.114 17.910 19.000 0.041 0.000 0.822 68 A HN 0.492 nan 8.150 nan 0.000 0.443 69 A N -2.366 120.523 122.820 0.115 0.000 2.172 69 A HA 0.082 4.458 4.320 0.093 0.000 0.216 69 A C 1.703 179.457 177.584 0.283 0.000 1.154 69 A CA 1.249 53.375 52.037 0.149 0.000 0.701 69 A CB -0.545 18.498 19.000 0.072 0.000 0.789 69 A HN 0.610 nan 8.150 nan 0.000 0.465 70 F N 0.017 120.041 119.950 0.125 0.000 2.727 70 F HA 0.222 4.804 4.527 0.091 0.000 0.302 70 F C 0.692 176.564 175.800 0.120 0.000 1.097 70 F CA -0.286 57.814 58.000 0.166 0.000 1.330 70 F CB 0.183 39.266 39.000 0.137 0.000 1.084 70 F HN 0.075 nan 8.300 nan 0.000 0.578 71 Q N 1.952 121.800 119.800 0.079 0.000 2.361 71 Q HA 0.081 4.477 4.340 0.093 0.000 0.276 71 Q C 0.072 176.017 176.000 -0.092 0.000 1.022 71 Q CA 0.201 56.003 55.803 -0.002 0.000 0.898 71 Q CB 0.656 29.419 28.738 0.042 0.000 1.246 71 Q HN 0.308 nan 8.270 nan 0.000 0.410 72 L N 1.178 122.335 121.223 -0.109 0.000 2.578 72 L HA -0.022 4.374 4.340 0.093 0.000 0.279 72 L C 1.435 178.271 176.870 -0.057 0.000 1.227 72 L CA 1.135 55.910 54.840 -0.109 0.000 0.900 72 L CB -0.213 41.803 42.059 -0.072 0.000 1.144 72 L HN 1.029 nan 8.230 nan 0.000 0.496 73 G N 1.565 110.332 108.800 -0.055 0.000 2.195 73 G HA2 -0.288 3.728 3.960 0.093 0.000 0.246 73 G HA3 -0.288 3.728 3.960 0.093 0.000 0.246 73 G C 0.345 175.242 174.900 -0.004 0.000 0.984 73 G CA 0.202 45.287 45.100 -0.025 0.000 0.633 73 G HN 0.796 nan 8.290 nan 0.000 0.525 74 S N 0.528 116.230 115.700 0.004 0.000 2.600 74 S HA 0.561 5.087 4.470 0.093 0.000 0.265 74 S C -0.683 173.961 174.600 0.074 0.000 1.325 74 S CA -0.236 57.995 58.200 0.051 0.000 1.002 74 S CB 1.826 65.079 63.200 0.087 0.000 0.921 74 S HN 0.006 nan 8.310 nan 0.000 0.554 75 P HA -0.079 nan 4.420 nan 0.000 0.216 75 P C 1.259 178.685 177.300 0.209 0.000 1.150 75 P CA 1.078 64.256 63.100 0.130 0.000 0.837 75 P CB -0.089 31.695 31.700 0.140 0.000 0.786 76 W N 0.191 121.522 121.300 0.053 0.000 2.388 76 W HA -0.122 4.595 4.660 0.095 0.000 0.294 76 W C 1.622 178.172 176.519 0.053 0.000 1.212 76 W CA 0.668 58.063 57.345 0.083 0.000 1.271 76 W CB -0.084 29.454 29.460 0.130 0.000 1.126 76 W HN -0.162 nan 8.180 nan 0.000 0.535 77 R N 0.372 120.883 120.500 0.018 0.000 2.115 77 R HA -0.030 4.366 4.340 0.093 0.000 0.226 77 R C 2.100 178.317 176.300 -0.138 0.000 1.100 77 R CA 0.929 56.935 56.100 -0.157 0.000 0.980 77 R CB -0.670 29.520 30.300 -0.184 0.000 0.875 77 R HN 0.300 nan 8.270 nan 0.000 0.445 78 R N -0.174 120.284 120.500 -0.070 0.000 2.200 78 R HA 0.145 4.541 4.340 0.093 0.000 0.208 78 R C 1.134 177.395 176.300 -0.065 0.000 1.033 78 R CA -0.162 55.902 56.100 -0.059 0.000 1.000 78 R CB -0.057 30.225 30.300 -0.029 0.000 0.906 78 R HN 0.119 nan 8.270 nan 0.000 0.462 79 M N 2.213 121.772 119.600 -0.067 0.000 2.248 79 M HA -0.073 4.463 4.480 0.093 0.000 0.343 79 M C -0.681 175.574 176.300 -0.075 0.000 1.243 79 M CA 0.564 55.833 55.300 -0.052 0.000 1.025 79 M CB 0.510 33.099 32.600 -0.018 0.000 1.759 79 M HN -0.075 nan 8.290 nan 0.000 0.452 80 D N 3.848 124.230 120.400 -0.029 0.000 2.423 80 D HA 0.109 4.805 4.640 0.093 0.000 0.238 80 D C 0.813 177.106 176.300 -0.013 0.000 1.142 80 D CA 0.587 54.577 54.000 -0.017 0.000 0.884 80 D CB 1.131 41.933 40.800 0.005 0.000 1.199 80 D HN 0.779 nan 8.370 nan 0.000 0.438 81 A N 2.231 125.036 122.820 -0.025 0.000 1.908 81 A HA -0.226 4.150 4.320 0.093 0.000 0.218 81 A C 2.120 179.710 177.584 0.009 0.000 1.181 81 A CA 2.301 54.324 52.037 -0.023 0.000 0.627 81 A CB -0.684 18.322 19.000 0.009 0.000 0.818 81 A HN 0.607 nan 8.150 nan 0.000 0.445 82 S N -1.120 114.599 115.700 0.030 0.000 2.419 82 S HA -0.266 4.260 4.470 0.093 0.000 0.235 82 S C 1.838 176.471 174.600 0.055 0.000 1.019 82 S CA 1.691 59.914 58.200 0.039 0.000 0.982 82 S CB -0.697 62.527 63.200 0.041 0.000 0.789 82 S HN 0.734 nan 8.310 nan 0.000 0.490 83 H N 1.691 120.742 119.070 -0.032 0.000 2.428 83 H HA 0.234 4.846 4.556 0.093 0.000 0.296 83 H C 2.282 177.593 175.328 -0.028 0.000 1.062 83 H CA 1.372 57.400 56.048 -0.034 0.000 1.350 83 H CB -0.091 29.646 29.762 -0.042 0.000 1.403 83 H HN 0.359 nan 8.280 nan 0.000 0.533 84 R N -0.743 119.718 120.500 -0.065 0.000 2.096 84 R HA -0.073 4.323 4.340 0.093 0.000 0.235 84 R C 2.492 178.805 176.300 0.022 0.000 1.127 84 R CA 1.052 57.134 56.100 -0.029 0.000 0.968 84 R CB -0.478 29.776 30.300 -0.077 0.000 0.861 84 R HN 0.409 nan 8.270 nan 0.000 0.440 85 G N 1.232 110.037 108.800 0.009 0.000 2.418 85 G HA2 -0.237 3.779 3.960 0.093 0.000 0.217 85 G HA3 -0.237 3.779 3.960 0.093 0.000 0.217 85 G C 1.431 176.320 174.900 -0.018 0.000 1.158 85 G CA 0.210 45.328 45.100 0.029 0.000 0.771 85 G HN 0.126 nan 8.290 nan 0.000 0.545 86 R N 0.239 120.678 120.500 -0.101 0.000 2.091 86 R HA 0.049 4.445 4.340 0.093 0.000 0.238 86 R C 2.631 178.819 176.300 -0.187 0.000 1.136 86 R CA 0.641 56.658 56.100 -0.139 0.000 0.959 86 R CB -1.080 29.104 30.300 -0.192 0.000 0.856 86 R HN 0.408 nan 8.270 nan 0.000 0.437 87 L N 0.385 121.413 121.223 -0.325 0.000 2.056 87 L HA -0.134 4.262 4.340 0.093 0.000 0.207 87 L C 2.522 179.368 176.870 -0.040 0.000 1.078 87 L CA 0.999 55.590 54.840 -0.416 0.000 0.749 87 L CB -0.491 40.979 42.059 -0.980 0.000 0.901 87 L HN 0.103 nan 8.230 nan 0.000 0.433 88 L N -0.297 121.020 121.223 0.158 0.000 2.046 88 L HA -0.220 4.176 4.340 0.093 0.000 0.208 88 L C 2.387 179.360 176.870 0.172 0.000 1.077 88 L CA 1.073 56.087 54.840 0.291 0.000 0.747 88 L CB -0.555 41.666 42.059 0.270 0.000 0.896 88 L HN 0.370 nan 8.230 nan 0.000 0.432 89 N N -0.187 118.569 118.700 0.093 0.000 2.244 89 N HA -0.184 4.612 4.740 0.093 0.000 0.183 89 N C 1.948 177.497 175.510 0.065 0.000 1.016 89 N CA 0.868 53.959 53.050 0.069 0.000 0.866 89 N CB -0.145 38.364 38.487 0.035 0.000 0.980 89 N HN 0.174 nan 8.380 nan 0.000 0.430 90 R N 1.371 121.900 120.500 0.049 0.000 2.066 90 R HA -0.000 4.396 4.340 0.093 0.000 0.232 90 R C 2.058 178.414 176.300 0.094 0.000 1.131 90 R CA 0.794 56.923 56.100 0.049 0.000 0.955 90 R CB -1.018 29.285 30.300 0.004 0.000 0.851 90 R HN 0.153 nan 8.270 nan 0.000 0.432 91 L N 0.399 121.716 121.223 0.156 0.000 2.042 91 L HA -0.011 4.385 4.340 0.093 0.000 0.210 91 L C 2.090 179.034 176.870 0.123 0.000 1.076 91 L CA 2.312 57.257 54.840 0.175 0.000 0.749 91 L CB -1.052 41.160 42.059 0.256 0.000 0.893 91 L HN 0.275 nan 8.230 nan 0.000 0.432 92 A N -0.921 121.970 122.820 0.119 0.000 1.902 92 A HA -0.212 4.164 4.320 0.093 0.000 0.217 92 A C 2.012 179.647 177.584 0.085 0.000 1.181 92 A CA 1.838 53.935 52.037 0.100 0.000 0.623 92 A CB -0.811 18.249 19.000 0.100 0.000 0.818 92 A HN 0.548 nan 8.150 nan 0.000 0.443 93 D N 0.055 120.502 120.400 0.078 0.000 2.144 93 D HA -0.098 4.598 4.640 0.093 0.000 0.199 93 D C 1.948 178.294 176.300 0.077 0.000 0.984 93 D CA 0.962 55.004 54.000 0.069 0.000 0.834 93 D CB -0.266 40.569 40.800 0.058 0.000 0.955 93 D HN 0.467 nan 8.370 nan 0.000 0.465 94 L N 0.338 121.611 121.223 0.084 0.000 2.093 94 L HA -0.081 4.315 4.340 0.093 0.000 0.208 94 L C 2.504 179.445 176.870 0.120 0.000 1.085 94 L CA 0.592 55.486 54.840 0.091 0.000 0.755 94 L CB -0.233 41.873 42.059 0.079 0.000 0.904 94 L HN -0.010 nan 8.230 nan 0.000 0.435 95 I N -0.159 120.481 120.570 0.117 0.000 2.315 95 I HA -0.277 3.949 4.170 0.093 0.000 0.248 95 I C 2.583 178.771 176.117 0.119 0.000 1.117 95 I CA 1.215 62.597 61.300 0.137 0.000 1.404 95 I CB -0.154 37.912 38.000 0.109 0.000 1.071 95 I HN 0.310 nan 8.210 nan 0.000 0.419 96 E N 1.163 121.416 120.200 0.089 0.000 2.106 96 E HA -0.261 4.145 4.350 0.093 0.000 0.192 96 E C 2.391 179.050 176.600 0.098 0.000 0.984 96 E CA 0.881 57.323 56.400 0.070 0.000 0.806 96 E CB 0.004 29.738 29.700 0.056 0.000 0.750 96 E HN 0.265 nan 8.360 nan 0.000 0.458 97 R N 0.371 120.936 120.500 0.108 0.000 2.081 97 R HA -0.133 4.263 4.340 0.093 0.000 0.235 97 R C 0.459 176.849 176.300 0.150 0.000 1.131 97 R CA 1.786 57.955 56.100 0.115 0.000 0.960 97 R CB 0.013 30.373 30.300 0.099 0.000 0.856 97 R HN 0.127 nan 8.270 nan 0.000 0.436 98 D N -0.069 120.445 120.400 0.190 0.000 2.395 98 D HA 0.013 4.709 4.640 0.093 0.000 0.226 98 D C 1.156 177.616 176.300 0.266 0.000 1.146 98 D CA -0.006 54.149 54.000 0.258 0.000 0.830 98 D CB 0.181 41.209 40.800 0.381 0.000 0.958 98 D HN 0.252 nan 8.370 nan 0.000 0.501 99 R N 0.363 120.984 120.500 0.201 0.000 2.083 99 R HA -0.129 4.267 4.340 0.093 0.000 0.237 99 R C 1.496 177.962 176.300 0.275 0.000 1.137 99 R CA 1.522 57.713 56.100 0.152 0.000 0.951 99 R CB -0.043 30.272 30.300 0.025 0.000 0.851 99 R HN -0.020 nan 8.270 nan 0.000 0.434 100 T N 0.090 114.886 114.554 0.403 0.000 2.746 100 T HA -0.206 4.200 4.350 0.093 0.000 0.267 100 T C 1.346 176.291 174.700 0.409 0.000 1.039 100 T CA 1.612 64.010 62.100 0.498 0.000 1.142 100 T CB -0.465 68.629 68.868 0.377 0.000 0.866 100 T HN 0.401 nan 8.240 nan 0.000 0.444 101 Y N 1.626 122.039 120.300 0.189 0.000 2.133 101 Y HA -0.021 4.585 4.550 0.093 0.000 0.287 101 Y C 2.046 177.999 175.900 0.089 0.000 1.134 101 Y CA 1.011 59.170 58.100 0.099 0.000 1.133 101 Y CB -0.640 37.823 38.460 0.005 0.000 0.987 101 Y HN 0.096 nan 8.280 nan 0.000 0.502 102 L N -0.117 121.094 121.223 -0.020 0.000 2.042 102 L HA -0.266 4.130 4.340 0.093 0.000 0.210 102 L C 2.747 179.595 176.870 -0.036 0.000 1.076 102 L CA 1.324 56.103 54.840 -0.101 0.000 0.749 102 L CB -0.903 41.208 42.059 0.086 0.000 0.893 102 L HN 0.409 nan 8.230 nan 0.000 0.432 103 A N -0.383 122.505 122.820 0.113 0.000 1.930 103 A HA -0.136 4.240 4.320 0.093 0.000 0.217 103 A C 2.470 180.222 177.584 0.279 0.000 1.175 103 A CA 1.619 53.757 52.037 0.167 0.000 0.627 103 A CB -0.589 18.536 19.000 0.208 0.000 0.815 103 A HN 0.422 nan 8.150 nan 0.000 0.443 104 A N -0.683 122.351 122.820 0.356 0.000 1.929 104 A HA 0.066 4.442 4.320 0.093 0.000 0.216 104 A C 2.077 179.759 177.584 0.165 0.000 1.176 104 A CA 1.545 53.816 52.037 0.389 0.000 0.628 104 A CB -0.504 18.644 19.000 0.246 0.000 0.816 104 A HN 0.633 nan 8.150 nan 0.000 0.444 105 L N -0.102 121.047 121.223 -0.123 0.000 2.093 105 L HA -0.069 4.327 4.340 0.093 0.000 0.208 105 L C 2.146 178.967 176.870 -0.082 0.000 1.085 105 L CA 2.554 57.276 54.840 -0.197 0.000 0.755 105 L CB -0.546 41.221 42.059 -0.488 0.000 0.904 105 L HN 0.481 nan 8.230 nan 0.000 0.435 106 E N -0.987 119.178 120.200 -0.058 0.000 2.051 106 E HA -0.186 4.221 4.350 0.093 0.000 0.192 106 E C 2.024 178.589 176.600 -0.058 0.000 0.991 106 E CA 1.981 58.355 56.400 -0.044 0.000 0.799 106 E CB -0.317 29.367 29.700 -0.027 0.000 0.748 106 E HN 0.470 nan 8.360 nan 0.000 0.449 107 T N 0.713 115.230 114.554 -0.062 0.000 2.746 107 T HA -0.132 4.274 4.350 0.093 0.000 0.267 107 T C 1.698 176.302 174.700 -0.160 0.000 1.039 107 T CA 1.147 63.134 62.100 -0.188 0.000 1.142 107 T CB -0.350 68.266 68.868 -0.420 0.000 0.866 107 T HN 0.116 nan 8.240 nan 0.000 0.444 108 L N 1.291 122.516 121.223 0.003 0.000 2.012 108 L HA -0.094 4.302 4.340 0.093 0.000 0.210 108 L C 2.014 178.886 176.870 0.003 0.000 1.073 108 L CA 1.915 56.813 54.840 0.095 0.000 0.748 108 L CB -0.440 41.702 42.059 0.139 0.000 0.891 108 L HN 0.084 nan 8.230 nan 0.000 0.431 109 D N -1.690 118.696 120.400 -0.025 0.000 2.249 109 D HA -0.127 4.569 4.640 0.093 0.000 0.205 109 D C 1.874 178.141 176.300 -0.055 0.000 0.962 109 D CA 0.712 54.691 54.000 -0.035 0.000 0.860 109 D CB 0.050 40.834 40.800 -0.027 0.000 0.955 109 D HN 0.441 nan 8.370 nan 0.000 0.505 110 N N -0.795 117.861 118.700 -0.073 0.000 2.454 110 N HA -0.004 4.792 4.740 0.093 0.000 0.177 110 N C 1.357 176.790 175.510 -0.127 0.000 1.049 110 N CA 1.495 54.489 53.050 -0.092 0.000 0.887 110 N CB 0.976 39.411 38.487 -0.086 0.000 1.095 110 N HN 0.217 nan 8.380 nan 0.000 0.446 111 G N 1.525 110.242 108.800 -0.138 0.000 2.232 111 G HA2 -0.269 3.747 3.960 0.093 0.000 0.226 111 G HA3 -0.269 3.747 3.960 0.093 0.000 0.226 111 G C -0.069 174.739 174.900 -0.153 0.000 0.996 111 G CA 0.403 45.409 45.100 -0.157 0.000 0.626 111 G HN 0.684 nan 8.290 nan 0.000 0.509 112 K N 1.069 121.375 120.400 -0.158 0.000 2.355 112 K HA 0.469 4.845 4.320 0.093 0.000 0.270 112 K C -2.689 173.835 176.600 -0.128 0.000 1.003 112 K CA -1.254 54.946 56.287 -0.146 0.000 0.957 112 K CB 0.472 32.864 32.500 -0.179 0.000 0.939 112 K HN 0.081 nan 8.250 nan 0.000 0.482 113 P HA -0.116 nan 4.420 nan 0.000 0.264 113 P C -0.285 176.997 177.300 -0.030 0.000 1.193 113 P CA -0.023 63.053 63.100 -0.040 0.000 0.763 113 P CB 0.120 31.836 31.700 0.026 0.000 0.810 114 Y N 4.920 125.111 120.300 -0.183 0.000 2.151 114 Y HA -0.280 4.326 4.550 0.094 0.000 0.284 114 Y C 1.797 177.730 175.900 0.055 0.000 1.166 114 Y CA 1.813 59.853 58.100 -0.099 0.000 1.163 114 Y CB -0.875 37.543 38.460 -0.070 0.000 0.974 114 Y HN 0.094 nan 8.280 nan 0.000 0.511 115 V N 0.401 120.280 119.914 -0.058 0.000 2.392 115 V HA -0.327 3.849 4.120 0.093 0.000 0.249 115 V C 2.336 178.412 176.094 -0.030 0.000 1.059 115 V CA 1.782 64.031 62.300 -0.086 0.000 1.051 115 V CB -0.630 31.227 31.823 0.056 0.000 0.658 115 V HN 0.450 nan 8.190 nan 0.000 0.455 116 I N -0.198 120.386 120.570 0.024 0.000 2.233 116 I HA -0.114 4.112 4.170 0.093 0.000 0.243 116 I C 2.580 178.733 176.117 0.061 0.000 1.093 116 I CA 1.365 62.726 61.300 0.101 0.000 1.380 116 I CB -1.473 36.620 38.000 0.156 0.000 1.067 116 I HN 0.269 nan 8.210 nan 0.000 0.413 117 S N 0.335 116.026 115.700 -0.015 0.000 2.374 117 S HA -0.248 4.278 4.470 0.093 0.000 0.227 117 S C 2.031 176.605 174.600 -0.043 0.000 1.037 117 S CA 1.529 59.715 58.200 -0.023 0.000 1.024 117 S CB -0.571 62.608 63.200 -0.035 0.000 0.861 117 S HN 0.461 nan 8.310 nan 0.000 0.456 118 Y N 1.691 121.826 120.300 -0.274 0.000 2.130 118 Y HA 0.037 4.643 4.550 0.094 0.000 0.287 118 Y C 1.949 177.791 175.900 -0.096 0.000 1.124 118 Y CA 1.343 59.298 58.100 -0.242 0.000 1.118 118 Y CB -0.237 37.936 38.460 -0.478 0.000 0.994 118 Y HN 0.104 nan 8.280 nan 0.000 0.497 119 L N -1.353 119.949 121.223 0.131 0.000 2.240 119 L HA -0.097 4.299 4.340 0.093 0.000 0.211 119 L C 1.777 178.680 176.870 0.055 0.000 1.106 119 L CA 0.453 55.357 54.840 0.107 0.000 0.793 119 L CB -0.324 41.825 42.059 0.150 0.000 0.927 119 L HN 0.167 nan 8.230 nan 0.000 0.446 120 V N -0.697 119.266 119.914 0.081 0.000 2.695 120 V HA -0.074 4.102 4.120 0.093 0.000 0.230 120 V C 1.720 177.866 176.094 0.086 0.000 1.110 120 V CA 1.060 63.430 62.300 0.117 0.000 1.159 120 V CB -0.247 31.723 31.823 0.244 0.000 0.875 120 V HN 0.203 nan 8.190 nan 0.000 0.502 121 D N 0.730 121.192 120.400 0.103 0.000 2.127 121 D HA -0.225 4.471 4.640 0.093 0.000 0.190 121 D C 1.963 178.269 176.300 0.010 0.000 1.000 121 D CA 1.656 55.697 54.000 0.068 0.000 0.839 121 D CB -0.331 40.518 40.800 0.082 0.000 0.955 121 D HN 0.200 nan 8.370 nan 0.000 0.446 122 L N 0.187 121.388 121.223 -0.037 0.000 2.083 122 L HA -0.147 4.249 4.340 0.093 0.000 0.209 122 L C 1.887 178.716 176.870 -0.068 0.000 1.083 122 L CA 1.324 56.120 54.840 -0.072 0.000 0.752 122 L CB -0.312 41.653 42.059 -0.156 0.000 0.899 122 L HN 0.015 nan 8.230 nan 0.000 0.433 123 D N -0.541 119.813 120.400 -0.077 0.000 2.097 123 D HA -0.235 4.461 4.640 0.093 0.000 0.195 123 D C 2.239 178.549 176.300 0.017 0.000 0.989 123 D CA 1.595 55.572 54.000 -0.039 0.000 0.827 123 D CB 0.023 40.810 40.800 -0.022 0.000 0.966 123 D HN 0.208 nan 8.370 nan 0.000 0.456 124 M N -0.512 119.109 119.600 0.036 0.000 2.229 124 M HA -0.102 4.434 4.480 0.093 0.000 0.264 124 M C 2.230 178.591 176.300 0.102 0.000 1.063 124 M CA 0.584 55.929 55.300 0.075 0.000 1.114 124 M CB 0.006 32.651 32.600 0.074 0.000 1.387 124 M HN -0.008 nan 8.290 nan 0.000 0.420 125 V N 0.974 120.929 119.914 0.068 0.000 2.295 125 V HA -0.262 3.914 4.120 0.093 0.000 0.246 125 V C 2.313 178.469 176.094 0.105 0.000 1.049 125 V CA 1.641 63.992 62.300 0.086 0.000 1.024 125 V CB -0.556 31.296 31.823 0.048 0.000 0.648 125 V HN 0.454 nan 8.190 nan 0.000 0.447 126 L N -0.587 120.680 121.223 0.073 0.000 2.017 126 L HA -0.223 4.173 4.340 0.093 0.000 0.208 126 L C 2.587 179.518 176.870 0.102 0.000 1.073 126 L CA 1.858 56.744 54.840 0.077 0.000 0.745 126 L CB -0.629 41.456 42.059 0.043 0.000 0.894 126 L HN 0.278 nan 8.230 nan 0.000 0.432 127 K N -0.908 119.550 120.400 0.097 0.000 2.147 127 K HA -0.195 4.181 4.320 0.093 0.000 0.205 127 K C 2.271 178.967 176.600 0.160 0.000 1.049 127 K CA 1.460 57.812 56.287 0.109 0.000 0.936 127 K CB -0.385 32.163 32.500 0.080 0.000 0.722 127 K HN 0.407 nan 8.250 nan 0.000 0.446 128 C N 0.998 120.412 119.300 0.191 0.000 2.453 128 C HA -0.019 4.497 4.460 0.093 0.000 0.277 128 C C 2.373 177.582 174.990 0.365 0.000 1.262 128 C CA 0.487 59.673 59.018 0.280 0.000 1.718 128 C CB -0.869 27.080 27.740 0.350 0.000 2.031 128 C HN 0.397 nan 8.230 nan 0.000 0.480 129 L N 0.353 121.741 121.223 0.275 0.000 2.046 129 L HA -0.101 4.295 4.340 0.093 0.000 0.208 129 L C 3.013 180.024 176.870 0.235 0.000 1.077 129 L CA 1.667 56.663 54.840 0.260 0.000 0.747 129 L CB -0.690 41.477 42.059 0.181 0.000 0.896 129 L HN 0.335 nan 8.230 nan 0.000 0.432 130 R N -1.334 119.275 120.500 0.181 0.000 2.115 130 R HA -0.187 4.209 4.340 0.093 0.000 0.230 130 R C 2.257 178.618 176.300 0.101 0.000 1.111 130 R CA 1.352 57.526 56.100 0.123 0.000 0.976 130 R CB -0.362 29.995 30.300 0.094 0.000 0.870 130 R HN 0.280 nan 8.270 nan 0.000 0.445 131 Y N -0.026 120.281 120.300 0.012 0.000 2.133 131 Y HA -0.263 4.340 4.550 0.088 0.000 0.287 131 Y C 1.601 177.431 175.900 -0.117 0.000 1.134 131 Y CA 1.537 59.576 58.100 -0.102 0.000 1.133 131 Y CB -0.360 38.002 38.460 -0.163 0.000 0.987 131 Y HN -0.004 nan 8.280 nan 0.000 0.502 132 Y N -0.253 120.163 120.300 0.194 0.000 2.352 132 Y HA -0.112 4.493 4.550 0.092 0.000 0.292 132 Y C 2.588 178.538 175.900 0.084 0.000 1.136 132 Y CA 0.844 59.040 58.100 0.159 0.000 1.227 132 Y CB -0.611 37.971 38.460 0.204 0.000 0.991 132 Y HN 0.277 nan 8.280 nan 0.000 0.545 133 A N 0.143 123.067 122.820 0.173 0.000 1.908 133 A HA -0.186 4.190 4.320 0.093 0.000 0.218 133 A C 2.523 180.119 177.584 0.019 0.000 1.181 133 A CA 1.870 53.974 52.037 0.112 0.000 0.627 133 A CB -1.440 17.610 19.000 0.083 0.000 0.818 133 A HN 0.468 nan 8.150 nan 0.000 0.445 134 G N -2.577 106.157 108.800 -0.110 0.000 2.471 134 G HA2 -0.191 3.825 3.960 0.093 0.000 0.219 134 G HA3 -0.191 3.825 3.960 0.093 0.000 0.219 134 G C 1.316 176.056 174.900 -0.267 0.000 1.125 134 G CA 0.647 45.606 45.100 -0.235 0.000 0.775 134 G HN 0.682 nan 8.290 nan 0.000 0.548 135 W N 0.600 121.775 121.300 -0.209 0.000 2.770 135 W HA 0.301 4.990 4.660 0.048 0.000 0.256 135 W C 2.724 179.216 176.519 -0.045 0.000 1.291 135 W CA 0.169 57.418 57.345 -0.160 0.000 1.396 135 W CB 0.325 29.682 29.460 -0.170 0.000 1.114 135 W HN 0.250 nan 8.180 nan 0.000 0.637 136 A N 1.295 124.249 122.820 0.222 0.000 1.915 136 A HA -0.313 4.063 4.320 0.093 0.000 0.220 136 A C 1.344 179.008 177.584 0.134 0.000 1.198 136 A CA 2.526 54.661 52.037 0.163 0.000 0.647 136 A CB -0.914 18.149 19.000 0.105 0.000 0.825 136 A HN 0.372 nan 8.150 nan 0.000 0.456 137 D N -2.229 118.228 120.400 0.095 0.000 2.501 137 D HA 0.196 4.892 4.640 0.093 0.000 0.226 137 D C 0.568 176.901 176.300 0.054 0.000 1.198 137 D CA 0.025 54.068 54.000 0.072 0.000 0.830 137 D CB 0.058 40.885 40.800 0.046 0.000 1.014 137 D HN 0.497 nan 8.370 nan 0.000 0.496 138 K N -0.536 119.912 120.400 0.079 0.000 2.447 138 K HA 0.055 4.431 4.320 0.093 0.000 0.205 138 K C -0.461 176.068 176.600 -0.118 0.000 1.059 138 K CA -0.531 55.707 56.287 -0.082 0.000 1.065 138 K CB 0.755 33.211 32.500 -0.073 0.000 0.885 138 K HN -0.013 nan 8.250 nan 0.000 0.545 139 Y N 2.973 123.237 120.300 -0.060 0.000 2.714 139 Y HA 0.148 4.742 4.550 0.073 0.000 0.333 139 Y C -0.458 175.395 175.900 -0.077 0.000 1.220 139 Y CA -1.455 56.624 58.100 -0.036 0.000 1.513 139 Y CB -1.013 37.467 38.460 0.033 0.000 1.435 139 Y HN 0.092 nan 8.280 nan 0.000 0.489 140 H N 1.100 120.167 119.070 -0.005 0.000 2.690 140 H HA 0.431 5.022 4.556 0.058 0.000 0.365 140 H C 0.919 175.924 175.328 -0.537 0.000 1.142 140 H CA 0.199 56.134 56.048 -0.188 0.000 1.417 140 H CB 0.853 30.574 29.762 -0.068 0.000 1.446 140 H HN 0.710 nan 8.280 nan 0.000 0.599 141 G N 0.744 109.300 108.800 -0.406 0.000 2.531 141 G HA2 0.472 4.488 3.960 0.093 0.000 0.281 141 G HA3 0.472 4.488 3.960 0.093 0.000 0.281 141 G C -0.748 174.024 174.900 -0.214 0.000 1.382 141 G CA -0.860 43.877 45.100 -0.605 0.000 1.045 141 G HN 0.554 nan 8.290 nan 0.000 0.533 142 K N -0.976 119.354 120.400 -0.117 0.000 2.443 142 K HA 0.558 4.934 4.320 0.093 0.000 0.251 142 K C -0.953 175.665 176.600 0.030 0.000 0.972 142 K CA -0.725 55.546 56.287 -0.026 0.000 0.833 142 K CB 2.178 34.674 32.500 -0.008 0.000 1.317 142 K HN 0.597 nan 8.250 nan 0.000 0.441 143 T N -0.947 113.644 114.554 0.061 0.000 2.758 143 T HA 0.581 4.987 4.350 0.093 0.000 0.285 143 T C -0.068 174.691 174.700 0.098 0.000 0.981 143 T CA -0.724 61.452 62.100 0.128 0.000 0.965 143 T CB 0.021 69.034 68.868 0.241 0.000 0.927 143 T HN 0.367 nan 8.240 nan 0.000 0.448 144 I N 5.321 125.934 120.570 0.073 0.000 2.354 144 I HA 0.335 4.561 4.170 0.093 0.000 0.292 144 I C -1.746 174.424 176.117 0.087 0.000 0.989 144 I CA -2.779 58.554 61.300 0.056 0.000 1.188 144 I CB 2.252 40.258 38.000 0.010 0.000 1.342 144 I HN 0.493 nan 8.210 nan 0.000 0.457 145 P HA 0.125 nan 4.420 nan 0.000 0.226 145 P C 0.028 177.374 177.300 0.078 0.000 1.783 145 P CA 0.083 63.235 63.100 0.087 0.000 0.980 145 P CB 0.030 31.768 31.700 0.064 0.000 1.967 146 I N 0.803 121.426 120.570 0.088 0.000 2.836 146 I HA 0.038 4.264 4.170 0.093 0.000 0.285 146 I C 0.164 176.353 176.117 0.120 0.000 1.174 146 I CA -0.047 61.301 61.300 0.079 0.000 1.405 146 I CB 0.612 38.648 38.000 0.061 0.000 1.385 146 I HN -0.000 nan 8.210 nan 0.000 0.594 147 D N 5.006 125.467 120.400 0.102 0.000 2.423 147 D HA 0.427 5.123 4.640 0.093 0.000 0.238 147 D C 0.376 176.822 176.300 0.245 0.000 1.142 147 D CA 1.242 55.316 54.000 0.125 0.000 0.884 147 D CB 0.873 41.724 40.800 0.086 0.000 1.199 147 D HN 0.966 nan 8.370 nan 0.000 0.438 148 G N 1.830 110.750 108.800 0.200 0.000 2.757 148 G HA2 -0.187 3.829 3.960 0.093 0.000 0.638 148 G HA3 -0.187 3.829 3.960 0.093 0.000 0.638 148 G C -0.761 174.155 174.900 0.026 0.000 1.344 148 G CA -0.775 44.446 45.100 0.202 0.000 0.855 148 G HN 0.500 nan 8.290 nan 0.000 0.537 149 D N 0.962 121.140 120.400 -0.371 0.000 2.608 149 D HA 0.464 5.160 4.640 0.093 0.000 0.224 149 D C -0.112 175.723 176.300 -0.776 0.000 1.123 149 D CA 0.948 54.676 54.000 -0.453 0.000 1.030 149 D CB -0.495 40.072 40.800 -0.388 0.000 1.093 149 D HN 0.274 nan 8.370 nan 0.000 0.497 150 F N 0.438 120.431 119.950 0.073 0.000 2.599 150 F HA 0.392 4.974 4.527 0.092 0.000 0.311 150 F C -0.360 175.552 175.800 0.187 0.000 1.076 150 F CA -1.450 56.610 58.000 0.100 0.000 0.937 150 F CB 1.716 40.748 39.000 0.052 0.000 1.282 150 F HN -0.140 nan 8.300 nan 0.000 0.460 151 F N 2.229 122.313 119.950 0.225 0.000 2.402 151 F HA 0.669 5.250 4.527 0.089 0.000 0.355 151 F C -0.593 175.318 175.800 0.186 0.000 1.123 151 F CA -1.071 57.034 58.000 0.176 0.000 1.021 151 F CB 1.233 40.327 39.000 0.157 0.000 1.160 151 F HN 0.285 nan 8.300 nan 0.000 0.451 152 S N 6.811 122.438 115.700 -0.122 0.000 2.502 152 S HA 0.792 5.318 4.470 0.093 0.000 0.304 152 S C -1.419 172.977 174.600 -0.339 0.000 1.097 152 S CA -0.293 57.731 58.200 -0.293 0.000 1.045 152 S CB 0.609 63.737 63.200 -0.120 0.000 1.019 152 S HN 0.686 nan 8.310 nan 0.000 0.481 153 Y N 0.231 120.257 120.300 -0.457 0.000 2.655 153 Y HA 0.815 5.418 4.550 0.087 0.000 0.336 153 Y C -0.437 175.337 175.900 -0.211 0.000 1.154 153 Y CA -1.022 56.876 58.100 -0.337 0.000 1.055 153 Y CB 0.859 39.062 38.460 -0.428 0.000 1.295 153 Y HN 0.556 nan 8.280 nan 0.000 0.465 154 T N -0.595 113.972 114.554 0.021 0.000 2.916 154 T HA 0.815 5.221 4.350 0.093 0.000 0.292 154 T C -0.984 173.731 174.700 0.026 0.000 1.055 154 T CA -1.125 60.954 62.100 -0.035 0.000 1.009 154 T CB 2.194 71.044 68.868 -0.029 0.000 1.118 154 T HN 0.843 nan 8.240 nan 0.000 0.497 155 R N 0.184 120.695 120.500 0.019 0.000 2.621 155 R HA 0.400 4.796 4.340 0.093 0.000 0.292 155 R C -0.900 175.457 176.300 0.095 0.000 0.969 155 R CA -0.767 55.343 56.100 0.017 0.000 0.887 155 R CB 1.721 32.070 30.300 0.081 0.000 1.180 155 R HN 0.754 nan 8.270 nan 0.000 0.450 156 H N 1.802 120.854 119.070 -0.029 0.000 2.685 156 H HA 0.166 4.767 4.556 0.076 0.000 0.286 156 H C -0.478 174.886 175.328 0.060 0.000 1.102 156 H CA -0.524 55.510 56.048 -0.023 0.000 1.254 156 H CB 1.133 30.793 29.762 -0.171 0.000 1.397 156 H HN 0.351 nan 8.280 nan 0.000 0.473 157 E N 4.296 124.611 120.200 0.191 0.000 2.250 157 E HA 0.231 4.637 4.350 0.093 0.000 0.269 157 E C -2.475 174.248 176.600 0.205 0.000 1.018 157 E CA -2.329 54.174 56.400 0.171 0.000 0.873 157 E CB 1.058 30.842 29.700 0.140 0.000 1.134 157 E HN 0.372 nan 8.360 nan 0.000 0.403 158 P HA -0.048 nan 4.420 nan 0.000 0.272 158 P C 0.464 177.913 177.300 0.248 0.000 1.223 158 P CA -0.053 63.226 63.100 0.297 0.000 0.784 158 P CB 0.672 32.656 31.700 0.472 0.000 0.923 159 V N 0.983 120.973 119.914 0.126 0.000 2.591 159 V HA 0.096 4.272 4.120 0.093 0.000 0.249 159 V C 1.447 177.470 176.094 -0.118 0.000 1.053 159 V CA 2.344 64.661 62.300 0.028 0.000 1.068 159 V CB -1.327 30.488 31.823 -0.014 0.000 0.689 159 V HN 1.030 nan 8.190 nan 0.000 0.462 160 G N -0.593 107.980 108.800 -0.378 0.000 2.254 160 G HA2 -0.136 3.880 3.960 0.093 0.000 0.193 160 G HA3 -0.136 3.880 3.960 0.093 0.000 0.193 160 G C -0.513 173.987 174.900 -0.666 0.000 1.233 160 G CA -0.243 44.230 45.100 -1.046 0.000 1.290 160 G HN 0.188 nan 8.290 nan 0.000 0.517 161 V N 1.364 121.027 119.914 -0.419 0.000 2.389 161 V HA 0.425 4.601 4.120 0.093 0.000 0.264 161 V C 0.373 176.392 176.094 -0.124 0.000 1.049 161 V CA -0.261 61.902 62.300 -0.228 0.000 0.932 161 V CB 0.329 32.047 31.823 -0.174 0.000 1.011 161 V HN 0.803 nan 8.190 nan 0.000 0.475 162 C N 4.752 124.014 119.300 -0.063 0.000 2.273 162 C HA 0.683 5.199 4.460 0.093 0.000 0.328 162 C C 1.093 176.088 174.990 0.010 0.000 1.275 162 C CA -0.923 58.103 59.018 0.013 0.000 1.704 162 C CB 0.289 28.120 27.740 0.152 0.000 2.326 162 C HN 0.992 nan 8.230 nan 0.000 0.517 163 G N 3.072 111.878 108.800 0.011 0.000 2.339 163 G HA2 0.507 4.523 3.960 0.093 0.000 0.287 163 G HA3 0.507 4.523 3.960 0.093 0.000 0.287 163 G C -0.751 174.178 174.900 0.049 0.000 1.163 163 G CA -0.130 44.981 45.100 0.018 0.000 0.872 163 G HN 0.815 nan 8.290 nan 0.000 0.464 164 Q N 1.756 121.582 119.800 0.044 0.000 2.309 164 Q HA 0.402 4.798 4.340 0.093 0.000 0.270 164 Q C -0.789 175.234 176.000 0.039 0.000 1.023 164 Q CA -0.433 55.400 55.803 0.050 0.000 0.758 164 Q CB 2.684 31.445 28.738 0.037 0.000 1.247 164 Q HN 0.526 nan 8.270 nan 0.000 0.455 165 I N 4.887 125.487 120.570 0.050 0.000 2.354 165 I HA 0.397 4.623 4.170 0.093 0.000 0.286 165 I C -0.118 175.950 176.117 -0.081 0.000 1.007 165 I CA -0.750 60.575 61.300 0.042 0.000 1.167 165 I CB 0.792 38.908 38.000 0.194 0.000 1.320 165 I HN 0.531 nan 8.210 nan 0.000 0.458 166 I N 5.937 126.452 120.570 -0.092 0.000 2.525 166 I HA 0.724 4.950 4.170 0.093 0.000 0.301 166 I C -2.528 173.468 176.117 -0.202 0.000 0.992 166 I CA -2.146 59.054 61.300 -0.167 0.000 1.162 166 I CB 1.811 39.738 38.000 -0.122 0.000 1.332 166 I HN 0.230 nan 8.210 nan 0.000 0.458 167 P HA 0.106 nan 4.420 nan 0.000 0.279 167 P C -0.047 177.051 177.300 -0.337 0.000 1.282 167 P CA -0.225 62.614 63.100 -0.435 0.000 0.788 167 P CB 0.534 31.830 31.700 -0.673 0.000 1.139 168 W N 0.672 121.853 121.300 -0.198 0.000 3.197 168 W HA 0.027 4.744 4.660 0.095 0.000 0.274 168 W C 0.920 177.271 176.519 -0.280 0.000 1.297 168 W CA 0.238 57.462 57.345 -0.202 0.000 1.662 168 W CB -1.538 27.814 29.460 -0.180 0.000 1.106 168 W HN 0.232 nan 8.180 nan 0.000 0.663 169 N N 2.083 120.423 118.700 -0.599 0.000 2.188 169 N HA -0.173 4.623 4.740 0.093 0.000 0.184 169 N C -0.135 174.831 175.510 -0.906 0.000 1.018 169 N CA 0.873 53.526 53.050 -0.663 0.000 0.858 169 N CB -1.147 36.778 38.487 -0.937 0.000 0.989 169 N HN 0.118 nan 8.380 nan 0.000 0.426 170 F N -0.476 119.299 119.950 -0.290 0.000 2.794 170 F HA 0.426 5.010 4.527 0.096 0.000 0.353 170 F C -1.862 173.786 175.800 -0.254 0.000 1.371 170 F CA -1.991 55.844 58.000 -0.275 0.000 1.173 170 F CB 2.200 40.964 39.000 -0.394 0.000 1.693 170 F HN -0.172 nan 8.300 nan 0.000 0.606 171 P HA -0.199 nan 4.420 nan 0.000 0.213 171 P C 1.847 179.116 177.300 -0.052 0.000 1.170 171 P CA 1.665 64.731 63.100 -0.056 0.000 0.902 171 P CB 0.427 32.112 31.700 -0.026 0.000 0.789 172 L N -1.974 119.230 121.223 -0.032 0.000 2.072 172 L HA -0.129 4.267 4.340 0.093 0.000 0.205 172 L C 2.436 179.268 176.870 -0.064 0.000 1.079 172 L CA 0.848 55.673 54.840 -0.025 0.000 0.752 172 L CB -0.968 41.093 42.059 0.002 0.000 0.906 172 L HN -0.027 nan 8.230 nan 0.000 0.436 173 L N -0.654 120.502 121.223 -0.112 0.000 2.046 173 L HA -0.205 4.191 4.340 0.093 0.000 0.208 173 L C 2.488 179.094 176.870 -0.441 0.000 1.077 173 L CA 1.828 56.510 54.840 -0.264 0.000 0.747 173 L CB -0.429 41.395 42.059 -0.393 0.000 0.896 173 L HN 0.165 nan 8.230 nan 0.000 0.432 174 M N -0.892 118.461 119.600 -0.412 0.000 2.159 174 M HA -0.242 4.294 4.480 0.093 0.000 0.263 174 M C 2.273 178.494 176.300 -0.132 0.000 1.063 174 M CA 1.685 56.771 55.300 -0.356 0.000 1.110 174 M CB -1.246 31.190 32.600 -0.272 0.000 1.374 174 M HN 0.523 nan 8.290 nan 0.000 0.411 175 Q N -0.021 119.720 119.800 -0.098 0.000 2.050 175 Q HA -0.147 4.249 4.340 0.093 0.000 0.202 175 Q C 2.020 178.011 176.000 -0.014 0.000 0.980 175 Q CA 2.111 57.884 55.803 -0.051 0.000 0.840 175 Q CB -0.041 28.670 28.738 -0.045 0.000 0.898 175 Q HN 0.489 nan 8.270 nan 0.000 0.424 176 A N -0.203 122.627 122.820 0.017 0.000 1.933 176 A HA -0.171 4.205 4.320 0.093 0.000 0.218 176 A C 1.518 179.225 177.584 0.205 0.000 1.175 176 A CA 1.146 53.241 52.037 0.097 0.000 0.628 176 A CB -1.013 18.068 19.000 0.135 0.000 0.814 176 A HN 0.628 nan 8.150 nan 0.000 0.444 177 W N 0.376 121.644 121.300 -0.053 0.000 2.392 177 W HA -0.025 4.697 4.660 0.102 0.000 0.279 177 W C 2.008 178.449 176.519 -0.131 0.000 1.225 177 W CA 1.262 58.573 57.345 -0.057 0.000 1.233 177 W CB -0.143 29.285 29.460 -0.053 0.000 1.122 177 W HN 0.209 nan 8.180 nan 0.000 0.561 178 K N -0.375 120.085 120.400 0.100 0.000 2.099 178 K HA 0.108 4.484 4.320 0.093 0.000 0.203 178 K C 2.082 178.566 176.600 -0.193 0.000 1.047 178 K CA 0.641 56.909 56.287 -0.031 0.000 0.963 178 K CB -0.973 31.533 32.500 0.011 0.000 0.759 178 K HN 0.199 nan 8.250 nan 0.000 0.451 179 L N 0.401 121.540 121.223 -0.140 0.000 2.056 179 L HA -0.097 4.299 4.340 0.093 0.000 0.207 179 L C 2.452 179.193 176.870 -0.216 0.000 1.078 179 L CA 1.451 56.182 54.840 -0.183 0.000 0.749 179 L CB -1.141 40.829 42.059 -0.149 0.000 0.901 179 L HN 0.258 nan 8.230 nan 0.000 0.433 180 G N 1.293 109.983 108.800 -0.184 0.000 2.672 180 G HA2 -0.264 3.752 3.960 0.093 0.000 0.218 180 G HA3 -0.264 3.752 3.960 0.093 0.000 0.218 180 G C -0.510 174.070 174.900 -0.533 0.000 1.238 180 G CA 1.260 46.234 45.100 -0.209 0.000 0.791 180 G HN 0.314 nan 8.290 nan 0.000 0.606 181 P HA -0.040 nan 4.420 nan 0.000 0.216 181 P C 2.085 178.976 177.300 -0.681 0.000 1.153 181 P CA 2.148 64.674 63.100 -0.956 0.000 0.848 181 P CB -0.240 30.897 31.700 -0.938 0.000 0.787 182 A N 0.414 122.677 122.820 -0.929 0.000 1.883 182 A HA -0.146 4.230 4.320 0.093 0.000 0.217 182 A C 2.471 179.970 177.584 -0.142 0.000 1.186 182 A CA 1.646 53.247 52.037 -0.727 0.000 0.624 182 A CB -1.599 17.041 19.000 -0.600 0.000 0.822 182 A HN 0.137 nan 8.150 nan 0.000 0.444 183 L N -1.129 120.072 121.223 -0.037 0.000 2.131 183 L HA -0.066 4.330 4.340 0.093 0.000 0.206 183 L C 3.046 180.122 176.870 0.342 0.000 1.087 183 L CA 0.788 55.809 54.840 0.301 0.000 0.767 183 L CB -0.612 41.606 42.059 0.266 0.000 0.917 183 L HN 0.415 nan 8.230 nan 0.000 0.441 184 A N 0.428 123.353 122.820 0.175 0.000 1.978 184 A HA -0.203 4.174 4.320 0.093 0.000 0.220 184 A C 2.205 179.874 177.584 0.142 0.000 1.170 184 A CA 2.254 54.404 52.037 0.188 0.000 0.636 184 A CB -0.871 18.271 19.000 0.238 0.000 0.810 184 A HN 0.512 nan 8.150 nan 0.000 0.448 185 T N -4.438 110.184 114.554 0.113 0.000 3.188 185 T HA 0.431 4.837 4.350 0.093 0.000 0.250 185 T C 1.211 176.003 174.700 0.153 0.000 1.077 185 T CA 0.926 63.107 62.100 0.135 0.000 0.967 185 T CB 0.039 68.991 68.868 0.140 0.000 1.006 185 T HN 1.694 nan 8.240 nan 0.000 0.552 186 G N 1.556 110.453 108.800 0.163 0.000 2.136 186 G HA2 -0.251 3.765 3.960 0.093 0.000 0.242 186 G HA3 -0.251 3.765 3.960 0.093 0.000 0.242 186 G C 0.029 175.261 174.900 0.553 0.000 0.989 186 G CA -0.207 44.969 45.100 0.128 0.000 0.682 186 G HN 0.591 nan 8.290 nan 0.000 0.522 187 N N -0.560 118.439 118.700 0.499 0.000 2.379 187 N HA 0.565 5.361 4.740 0.093 0.000 0.260 187 N C 0.567 176.330 175.510 0.421 0.000 1.254 187 N CA 0.575 53.854 53.050 0.382 0.000 0.958 187 N CB 1.673 40.279 38.487 0.198 0.000 1.208 187 N HN 0.702 nan 8.380 nan 0.000 0.532 188 V N -2.109 117.885 119.914 0.134 0.000 2.815 188 V HA 0.735 4.912 4.120 0.093 0.000 0.314 188 V C -0.150 175.909 176.094 -0.059 0.000 1.064 188 V CA -0.750 61.553 62.300 0.004 0.000 0.952 188 V CB 1.687 33.520 31.823 0.016 0.000 1.020 188 V HN 0.243 nan 8.190 nan 0.000 0.439 189 V N 2.384 122.240 119.914 -0.097 0.000 2.735 189 V HA 0.619 4.795 4.120 0.093 0.000 0.310 189 V C -0.540 175.510 176.094 -0.073 0.000 1.061 189 V CA -0.555 61.698 62.300 -0.078 0.000 0.913 189 V CB 2.130 33.896 31.823 -0.095 0.000 1.005 189 V HN 0.795 nan 8.190 nan 0.000 0.428 190 V N 5.127 125.009 119.914 -0.053 0.000 2.349 190 V HA 0.468 4.644 4.120 0.093 0.000 0.284 190 V C -0.229 175.855 176.094 -0.017 0.000 1.014 190 V CA -0.233 62.041 62.300 -0.044 0.000 0.826 190 V CB 1.405 33.191 31.823 -0.062 0.000 1.009 190 V HN 0.891 nan 8.190 nan 0.000 0.431 191 M N 4.975 124.570 119.600 -0.008 0.000 2.268 191 M HA 0.567 5.103 4.480 0.093 0.000 0.344 191 M C -0.667 175.646 176.300 0.022 0.000 1.106 191 M CA -0.577 54.724 55.300 0.002 0.000 1.010 191 M CB 1.382 33.971 32.600 -0.017 0.000 1.649 191 M HN 0.378 nan 8.290 nan 0.000 0.443 192 K N 4.915 125.331 120.400 0.027 0.000 2.265 192 K HA 0.451 4.827 4.320 0.093 0.000 0.267 192 K C -1.238 175.375 176.600 0.021 0.000 0.994 192 K CA -0.364 55.945 56.287 0.036 0.000 0.860 192 K CB 1.079 33.609 32.500 0.049 0.000 1.099 192 K HN 0.668 nan 8.250 nan 0.000 0.448 193 V N 0.681 120.611 119.914 0.027 0.000 2.837 193 V HA 0.693 4.869 4.120 0.093 0.000 0.310 193 V C 0.368 176.462 176.094 0.000 0.000 1.059 193 V CA -1.220 61.090 62.300 0.016 0.000 1.004 193 V CB 1.219 33.066 31.823 0.040 0.000 1.045 193 V HN 0.730 nan 8.190 nan 0.000 0.465 194 A N 2.291 125.114 122.820 0.005 0.000 2.477 194 A HA 0.293 4.669 4.320 0.093 0.000 0.246 194 A C 1.282 178.840 177.584 -0.043 0.000 1.078 194 A CA 0.309 52.353 52.037 0.012 0.000 0.770 194 A CB -0.065 19.009 19.000 0.125 0.000 1.011 194 A HN 1.155 nan 8.150 nan 0.000 0.494 195 E N 1.798 121.867 120.200 -0.218 0.000 2.209 195 E HA -0.305 4.101 4.350 0.093 0.000 0.196 195 E C 1.020 177.555 176.600 -0.108 0.000 0.993 195 E CA 1.790 57.935 56.400 -0.426 0.000 0.819 195 E CB -0.217 28.876 29.700 -1.012 0.000 0.745 195 E HN 0.809 nan 8.360 nan 0.000 0.477 196 Q N 0.642 120.395 119.800 -0.079 0.000 2.311 196 Q HA -0.003 4.393 4.340 0.093 0.000 0.203 196 Q C 0.654 176.650 176.000 -0.006 0.000 0.954 196 Q CA 1.668 57.425 55.803 -0.076 0.000 0.885 196 Q CB 0.554 29.149 28.738 -0.238 0.000 0.963 196 Q HN 0.475 nan 8.270 nan 0.000 0.471 197 T N -3.774 110.806 114.554 0.044 0.000 3.583 197 T HA 0.287 4.693 4.350 0.093 0.000 0.266 197 T C -2.501 172.233 174.700 0.055 0.000 1.296 197 T CA -1.255 60.871 62.100 0.044 0.000 1.668 197 T CB 1.144 70.044 68.868 0.053 0.000 0.832 197 T HN -0.054 nan 8.240 nan 0.000 0.649 198 P HA 0.222 nan 4.420 nan 0.000 0.238 198 P C 1.620 178.965 177.300 0.076 0.000 1.183 198 P CA -0.122 63.034 63.100 0.094 0.000 0.813 198 P CB 0.362 32.161 31.700 0.166 0.000 0.944 199 L N 0.644 121.896 121.223 0.048 0.000 1.989 199 L HA -0.161 4.235 4.340 0.093 0.000 0.211 199 L C 2.832 179.753 176.870 0.084 0.000 1.071 199 L CA 2.715 57.582 54.840 0.045 0.000 0.749 199 L CB -2.225 39.834 42.059 -0.000 0.000 0.890 199 L HN 0.101 nan 8.230 nan 0.000 0.431 200 T N -2.075 112.513 114.554 0.057 0.000 2.788 200 T HA -0.145 4.261 4.350 0.093 0.000 0.268 200 T C 1.964 176.742 174.700 0.130 0.000 1.044 200 T CA 1.024 63.175 62.100 0.086 0.000 1.139 200 T CB -0.465 68.421 68.868 0.031 0.000 0.867 200 T HN 0.333 nan 8.240 nan 0.000 0.454 201 A N 1.605 124.475 122.820 0.083 0.000 1.933 201 A HA 0.186 4.562 4.320 0.093 0.000 0.218 201 A C 2.457 180.088 177.584 0.078 0.000 1.175 201 A CA 1.236 53.307 52.037 0.057 0.000 0.628 201 A CB -0.844 18.175 19.000 0.032 0.000 0.814 201 A HN 0.558 nan 8.150 nan 0.000 0.444 202 L N -2.367 118.946 121.223 0.150 0.000 2.093 202 L HA -0.155 4.241 4.340 0.093 0.000 0.208 202 L C 2.565 179.615 176.870 0.299 0.000 1.085 202 L CA 1.536 56.534 54.840 0.263 0.000 0.755 202 L CB -0.599 41.610 42.059 0.251 0.000 0.904 202 L HN 0.570 nan 8.230 nan 0.000 0.435 203 Y N 0.199 120.587 120.300 0.147 0.000 2.242 203 Y HA -0.182 4.424 4.550 0.093 0.000 0.291 203 Y C 2.377 178.355 175.900 0.129 0.000 1.137 203 Y CA 1.224 59.434 58.100 0.183 0.000 1.181 203 Y CB -0.122 38.490 38.460 0.254 0.000 0.989 203 Y HN -0.178 nan 8.280 nan 0.000 0.527 204 V N 0.280 120.253 119.914 0.099 0.000 2.490 204 V HA -0.327 3.849 4.120 0.093 0.000 0.250 204 V C 2.611 178.582 176.094 -0.205 0.000 1.061 204 V CA 1.646 63.927 62.300 -0.031 0.000 1.064 204 V CB -1.404 30.425 31.823 0.011 0.000 0.670 204 V HN 0.569 nan 8.190 nan 0.000 0.461 205 A N 0.152 122.787 122.820 -0.309 0.000 1.940 205 A HA -0.284 4.092 4.320 0.093 0.000 0.219 205 A C 2.049 179.213 177.584 -0.700 0.000 1.176 205 A CA 2.301 53.847 52.037 -0.819 0.000 0.631 205 A CB -0.771 17.379 19.000 -1.418 0.000 0.814 205 A HN 0.591 nan 8.150 nan 0.000 0.446 206 N N -0.109 118.433 118.700 -0.264 0.000 2.166 206 N HA -0.052 4.744 4.740 0.093 0.000 0.186 206 N C 1.521 176.945 175.510 -0.143 0.000 1.019 206 N CA 1.312 54.331 53.050 -0.052 0.000 0.856 206 N CB -0.317 38.141 38.487 -0.049 0.000 0.993 206 N HN 0.496 nan 8.380 nan 0.000 0.426 207 L N -0.194 120.889 121.223 -0.234 0.000 2.217 207 L HA -0.035 4.361 4.340 0.093 0.000 0.211 207 L C 1.943 178.802 176.870 -0.019 0.000 1.107 207 L CA 0.586 55.354 54.840 -0.119 0.000 0.783 207 L CB -0.309 41.696 42.059 -0.090 0.000 0.919 207 L HN 0.216 nan 8.230 nan 0.000 0.442 208 I N 0.134 120.659 120.570 -0.075 0.000 2.286 208 I HA -0.302 3.924 4.170 0.093 0.000 0.248 208 I C 2.740 178.959 176.117 0.170 0.000 1.115 208 I CA 1.318 62.619 61.300 0.001 0.000 1.392 208 I CB -0.205 37.651 38.000 -0.241 0.000 1.065 208 I HN 0.252 nan 8.210 nan 0.000 0.418 209 K N 1.102 121.575 120.400 0.122 0.000 2.025 209 K HA -0.251 4.125 4.320 0.093 0.000 0.207 209 K C 2.111 178.787 176.600 0.127 0.000 1.049 209 K CA 1.671 58.064 56.287 0.177 0.000 0.933 209 K CB -0.109 32.514 32.500 0.205 0.000 0.714 209 K HN 0.236 nan 8.250 nan 0.000 0.438 210 E N -0.140 120.111 120.200 0.086 0.000 2.153 210 E HA -0.182 4.224 4.350 0.093 0.000 0.194 210 E C 1.640 178.285 176.600 0.075 0.000 0.988 210 E CA 0.965 57.403 56.400 0.063 0.000 0.811 210 E CB -0.085 29.632 29.700 0.028 0.000 0.746 210 E HN 0.453 nan 8.360 nan 0.000 0.466 211 A N -0.059 122.830 122.820 0.114 0.000 2.067 211 A HA 0.046 4.422 4.320 0.093 0.000 0.219 211 A C 1.883 179.488 177.584 0.034 0.000 1.158 211 A CA 1.476 53.576 52.037 0.106 0.000 0.661 211 A CB -0.378 18.755 19.000 0.222 0.000 0.801 211 A HN 0.516 nan 8.150 nan 0.000 0.452 212 G N -2.977 105.870 108.800 0.077 0.000 2.168 212 G HA2 -0.165 3.851 3.960 0.093 0.000 0.197 212 G HA3 -0.165 3.851 3.960 0.093 0.000 0.197 212 G C 0.009 174.914 174.900 0.008 0.000 0.997 212 G CA -0.206 44.910 45.100 0.026 0.000 0.658 212 G HN 0.271 nan 8.290 nan 0.000 0.513 213 F N 1.889 121.852 119.950 0.022 0.000 2.572 213 F HA 0.396 4.978 4.527 0.091 0.000 0.370 213 F C -1.095 174.685 175.800 -0.033 0.000 1.103 213 F CA -1.091 56.892 58.000 -0.028 0.000 1.286 213 F CB 0.368 39.286 39.000 -0.137 0.000 1.105 213 F HN -0.083 nan 8.300 nan 0.000 0.583 214 P HA 0.071 nan 4.420 nan 0.000 0.269 214 P C -2.552 174.754 177.300 0.011 0.000 1.215 214 P CA -0.880 62.270 63.100 0.085 0.000 0.780 214 P CB 0.066 31.851 31.700 0.142 0.000 0.898 215 P HA 0.065 nan 4.420 nan 0.000 0.265 215 P C 0.962 178.207 177.300 -0.092 0.000 1.193 215 P CA 1.247 64.301 63.100 -0.077 0.000 0.765 215 P CB 0.121 31.780 31.700 -0.068 0.000 0.823 216 G N 1.325 110.037 108.800 -0.147 0.000 2.199 216 G HA2 -0.297 3.719 3.960 0.093 0.000 0.254 216 G HA3 -0.297 3.719 3.960 0.093 0.000 0.254 216 G C 0.981 175.794 174.900 -0.145 0.000 0.982 216 G CA 0.258 45.280 45.100 -0.130 0.000 0.632 216 G HN 0.400 nan 8.290 nan 0.000 0.529 217 V N -0.290 119.494 119.914 -0.216 0.000 2.427 217 V HA 0.119 4.295 4.120 0.093 0.000 0.248 217 V C 1.376 177.282 176.094 -0.312 0.000 1.051 217 V CA 1.929 63.987 62.300 -0.402 0.000 1.048 217 V CB 0.220 31.595 31.823 -0.746 0.000 0.666 217 V HN 0.389 nan 8.190 nan 0.000 0.456 218 V N 1.626 121.411 119.914 -0.216 0.000 2.525 218 V HA 0.486 4.662 4.120 0.093 0.000 0.299 218 V C -0.907 175.200 176.094 0.022 0.000 1.034 218 V CA -0.780 61.434 62.300 -0.142 0.000 0.863 218 V CB 1.837 33.527 31.823 -0.221 0.000 0.999 218 V HN 0.426 nan 8.190 nan 0.000 0.423 219 N N 5.270 123.973 118.700 0.005 0.000 2.258 219 N HA 0.665 5.461 4.740 0.093 0.000 0.299 219 N C -1.264 174.288 175.510 0.071 0.000 1.047 219 N CA -0.433 52.649 53.050 0.054 0.000 0.814 219 N CB 3.132 41.579 38.487 -0.065 0.000 1.413 219 N HN 0.486 nan 8.380 nan 0.000 0.478 220 I N 1.462 122.120 120.570 0.146 0.000 2.447 220 I HA 0.305 4.531 4.170 0.093 0.000 0.287 220 I C -0.559 175.633 176.117 0.125 0.000 1.023 220 I CA -0.954 60.408 61.300 0.103 0.000 1.083 220 I CB 2.164 40.212 38.000 0.081 0.000 1.245 220 I HN 0.054 nan 8.210 nan 0.000 0.434 221 V N 8.040 128.010 119.914 0.093 0.000 2.304 221 V HA 0.311 4.487 4.120 0.093 0.000 0.278 221 V C -2.068 174.100 176.094 0.123 0.000 1.018 221 V CA -1.576 60.790 62.300 0.109 0.000 0.814 221 V CB 1.094 32.963 31.823 0.076 0.000 1.021 221 V HN 0.553 nan 8.190 nan 0.000 0.440 222 P HA 0.584 nan 4.420 nan 0.000 0.274 222 P C 0.263 177.683 177.300 0.199 0.000 1.237 222 P CA 0.497 63.715 63.100 0.197 0.000 0.793 222 P CB 2.048 33.915 31.700 0.278 0.000 0.977 223 G N 0.190 108.992 108.800 0.004 0.000 2.398 223 G HA2 0.287 4.303 3.960 0.093 0.000 0.251 223 G HA3 0.287 4.303 3.960 0.093 0.000 0.251 223 G C -1.808 172.712 174.900 -0.633 0.000 1.277 223 G CA -0.731 44.252 45.100 -0.194 0.000 0.927 223 G HN 0.291 nan 8.290 nan 0.000 0.477 224 F N 0.642 120.495 119.950 -0.161 0.000 2.483 224 F HA 0.624 5.207 4.527 0.094 0.000 0.329 224 F C 1.649 177.423 175.800 -0.044 0.000 1.064 224 F CA 0.429 58.346 58.000 -0.137 0.000 0.986 224 F CB 1.752 40.665 39.000 -0.144 0.000 1.218 224 F HN 0.701 nan 8.300 nan 0.000 0.484 225 G N 0.711 109.598 108.800 0.146 0.000 2.453 225 G HA2 -0.134 3.882 3.960 0.093 0.000 0.215 225 G HA3 -0.134 3.882 3.960 0.093 0.000 0.215 225 G C -0.904 174.050 174.900 0.090 0.000 1.201 225 G CA 0.689 45.855 45.100 0.110 0.000 0.784 225 G HN 0.507 nan 8.290 nan 0.000 0.545 226 P HA -0.064 nan 4.420 nan 0.000 0.220 226 P C 1.821 179.149 177.300 0.047 0.000 1.144 226 P CA 2.131 65.258 63.100 0.045 0.000 0.800 226 P CB -0.044 31.673 31.700 0.030 0.000 0.772 227 T N -3.786 110.816 114.554 0.080 0.000 3.535 227 T HA 0.304 4.710 4.350 0.093 0.000 0.223 227 T C 1.959 176.707 174.700 0.079 0.000 0.933 227 T CA 0.522 62.668 62.100 0.076 0.000 1.445 227 T CB -1.176 67.750 68.868 0.096 0.000 1.286 227 T HN -0.098 nan 8.240 nan 0.000 0.436 228 A N 1.812 124.691 122.820 0.099 0.000 1.883 228 A HA 0.181 4.557 4.320 0.093 0.000 0.217 228 A C 2.622 180.250 177.584 0.074 0.000 1.186 228 A CA 2.163 54.251 52.037 0.086 0.000 0.624 228 A CB -1.793 17.259 19.000 0.088 0.000 0.822 228 A HN 0.711 nan 8.150 nan 0.000 0.444 229 G N -0.644 108.200 108.800 0.075 0.000 2.421 229 G HA2 -0.002 4.014 3.960 0.093 0.000 0.216 229 G HA3 -0.002 4.014 3.960 0.093 0.000 0.216 229 G C 1.776 176.711 174.900 0.058 0.000 1.171 229 G CA 1.548 46.694 45.100 0.077 0.000 0.775 229 G HN 0.863 nan 8.290 nan 0.000 0.543 230 A N 1.067 123.912 122.820 0.041 0.000 1.972 230 A HA 0.258 4.634 4.320 0.093 0.000 0.219 230 A C 2.782 180.386 177.584 0.033 0.000 1.169 230 A CA 2.225 54.274 52.037 0.020 0.000 0.635 230 A CB -0.681 18.326 19.000 0.011 0.000 0.810 230 A HN 0.795 nan 8.150 nan 0.000 0.446 231 A N -0.139 122.711 122.820 0.051 0.000 1.930 231 A HA -0.046 4.330 4.320 0.093 0.000 0.217 231 A C 2.098 179.743 177.584 0.101 0.000 1.175 231 A CA 1.461 53.539 52.037 0.067 0.000 0.627 231 A CB -0.528 18.518 19.000 0.077 0.000 0.815 231 A HN 0.499 nan 8.150 nan 0.000 0.443 232 I N -0.343 120.278 120.570 0.086 0.000 2.202 232 I HA -0.234 3.992 4.170 0.093 0.000 0.242 232 I C 2.930 179.095 176.117 0.079 0.000 1.091 232 I CA 1.010 62.359 61.300 0.082 0.000 1.368 232 I CB -0.288 37.746 38.000 0.057 0.000 1.058 232 I HN 0.336 nan 8.210 nan 0.000 0.410 233 A N 0.357 123.211 122.820 0.057 0.000 1.972 233 A HA -0.199 4.177 4.320 0.093 0.000 0.219 233 A C 2.397 180.002 177.584 0.035 0.000 1.169 233 A CA 2.123 54.181 52.037 0.036 0.000 0.635 233 A CB -0.602 18.403 19.000 0.007 0.000 0.810 233 A HN 0.525 nan 8.150 nan 0.000 0.446 234 S N -1.788 113.938 115.700 0.043 0.000 2.517 234 S HA 0.043 4.569 4.470 0.093 0.000 0.214 234 S C 0.780 175.404 174.600 0.039 0.000 0.991 234 S CA -0.291 57.924 58.200 0.025 0.000 0.906 234 S CB -0.516 62.684 63.200 0.001 0.000 0.789 234 S HN 0.573 nan 8.310 nan 0.000 0.513 235 H N 2.346 121.415 119.070 -0.002 0.000 3.004 235 H HA 0.164 4.777 4.556 0.094 0.000 0.316 235 H C 1.098 176.424 175.328 -0.004 0.000 1.014 235 H CA 0.907 56.954 56.048 -0.002 0.000 1.454 235 H CB 0.921 30.682 29.762 -0.000 0.000 1.472 235 H HN 0.479 nan 8.280 nan 0.000 0.571 236 E N 2.705 122.940 120.200 0.059 0.000 2.268 236 E HA -0.159 4.247 4.350 0.093 0.000 0.195 236 E C 0.729 177.440 176.600 0.185 0.000 0.995 236 E CA 1.175 57.628 56.400 0.089 0.000 0.836 236 E CB 0.252 29.948 29.700 -0.007 0.000 0.763 236 E HN 0.594 nan 8.360 nan 0.000 0.491 237 D N -0.864 119.782 120.400 0.410 0.000 2.368 237 D HA 0.056 4.752 4.640 0.093 0.000 0.218 237 D C -0.993 175.320 176.300 0.023 0.000 1.112 237 D CA -0.039 54.066 54.000 0.176 0.000 0.834 237 D CB 0.616 41.515 40.800 0.165 0.000 0.953 237 D HN -0.098 nan 8.370 nan 0.000 0.505 238 V N 1.510 121.448 119.914 0.040 0.000 2.383 238 V HA 0.130 4.306 4.120 0.093 0.000 0.275 238 V C 0.881 176.965 176.094 -0.017 0.000 1.036 238 V CA -0.406 61.873 62.300 -0.034 0.000 0.889 238 V CB 1.754 33.567 31.823 -0.016 0.000 0.985 238 V HN 0.081 nan 8.190 nan 0.000 0.459 239 D N 3.322 123.691 120.400 -0.051 0.000 2.249 239 D HA 0.041 4.737 4.640 0.093 0.000 0.205 239 D C 0.719 176.989 176.300 -0.050 0.000 0.962 239 D CA 0.830 54.800 54.000 -0.049 0.000 0.860 239 D CB 0.790 41.542 40.800 -0.080 0.000 0.955 239 D HN 0.489 nan 8.370 nan 0.000 0.505 240 K N 0.528 120.897 120.400 -0.052 0.000 2.542 240 K HA 0.379 4.755 4.320 0.093 0.000 0.259 240 K C -2.072 174.509 176.600 -0.031 0.000 0.932 240 K CA -0.597 55.653 56.287 -0.061 0.000 0.820 240 K CB 3.113 35.544 32.500 -0.114 0.000 1.345 240 K HN -0.186 nan 8.250 nan 0.000 0.432 241 V N 2.686 122.588 119.914 -0.020 0.000 2.531 241 V HA 0.824 5.000 4.120 0.093 0.000 0.301 241 V C -1.486 174.628 176.094 0.033 0.000 1.034 241 V CA -0.287 62.025 62.300 0.020 0.000 0.865 241 V CB 1.449 33.292 31.823 0.034 0.000 0.995 241 V HN 0.889 nan 8.190 nan 0.000 0.424 242 A N 6.850 129.710 122.820 0.066 0.000 2.291 242 A HA 0.792 5.168 4.320 0.093 0.000 0.311 242 A C -1.178 176.488 177.584 0.137 0.000 1.224 242 A CA -0.436 51.651 52.037 0.084 0.000 0.821 242 A CB 0.736 19.785 19.000 0.081 0.000 1.172 242 A HN 1.135 nan 8.150 nan 0.000 0.494 243 F N 2.529 122.484 119.950 0.008 0.000 2.469 243 F HA 0.722 5.304 4.527 0.093 0.000 0.332 243 F C -0.214 175.589 175.800 0.005 0.000 1.103 243 F CA -0.001 58.001 58.000 0.003 0.000 0.979 243 F CB 2.123 41.122 39.000 -0.002 0.000 1.137 243 F HN 0.384 nan 8.300 nan 0.000 0.463 244 T N 4.420 118.373 114.554 -1.002 0.000 2.949 244 T HA 0.754 5.160 4.350 0.093 0.000 0.300 244 T C -0.394 173.641 174.700 -1.108 0.000 0.988 244 T CA -0.507 61.149 62.100 -0.740 0.000 0.993 244 T CB 1.002 69.666 68.868 -0.340 0.000 0.984 244 T HN 1.122 nan 8.240 nan 0.000 0.442 264 R N 1.620 122.098 120.500 -0.037 0.000 2.298 264 R HA 0.387 4.783 4.340 0.093 0.000 0.310 264 R C -1.126 175.146 176.300 -0.048 0.000 1.068 264 R CA -0.404 55.664 56.100 -0.052 0.000 0.957 264 R CB 0.861 31.112 30.300 -0.082 0.000 1.003 264 R HN 0.436 nan 8.270 nan 0.000 0.454 265 V N 3.350 123.241 119.914 -0.038 0.000 2.656 265 V HA 0.448 4.624 4.120 0.093 0.000 0.307 265 V C -0.418 175.666 176.094 -0.017 0.000 1.051 265 V CA -0.779 61.509 62.300 -0.020 0.000 0.893 265 V CB 2.101 33.917 31.823 -0.012 0.000 0.999 265 V HN 0.970 nan 8.190 nan 0.000 0.426 266 T N 2.328 116.886 114.554 0.007 0.000 3.011 266 T HA 0.697 5.103 4.350 0.093 0.000 0.303 266 T C -1.112 173.638 174.700 0.084 0.000 0.997 266 T CA -0.548 61.562 62.100 0.018 0.000 1.007 266 T CB 1.012 69.872 68.868 -0.014 0.000 1.017 266 T HN 0.392 nan 8.240 nan 0.000 0.443 267 L N 3.043 124.322 121.223 0.093 0.000 2.280 267 L HA 0.501 4.897 4.340 0.093 0.000 0.287 267 L C -0.028 176.923 176.870 0.135 0.000 1.023 267 L CA -0.714 54.236 54.840 0.183 0.000 0.819 267 L CB 1.379 43.529 42.059 0.152 0.000 1.212 267 L HN 0.756 nan 8.230 nan 0.000 0.420 268 E N 5.373 125.653 120.200 0.133 0.000 2.103 268 E HA 0.454 4.860 4.350 0.093 0.000 0.254 268 E C -0.944 175.696 176.600 0.066 0.000 0.940 268 E CA -0.188 56.251 56.400 0.065 0.000 0.771 268 E CB 0.984 30.712 29.700 0.047 0.000 1.153 268 E HN 0.430 nan 8.360 nan 0.000 0.428 269 L N 1.052 122.333 121.223 0.098 0.000 2.332 269 L HA 0.843 5.239 4.340 0.093 0.000 0.269 269 L C 0.626 177.580 176.870 0.140 0.000 1.016 269 L CA -1.160 53.758 54.840 0.130 0.000 0.809 269 L CB 1.585 43.736 42.059 0.152 0.000 1.280 269 L HN 0.432 nan 8.230 nan 0.000 0.447 270 G N -0.913 108.018 108.800 0.218 0.000 2.672 270 G HA2 0.771 4.787 3.960 0.093 0.000 0.292 270 G HA3 0.771 4.787 3.960 0.093 0.000 0.292 270 G C -1.130 173.923 174.900 0.255 0.000 1.375 270 G CA -0.559 44.695 45.100 0.256 0.000 0.890 270 G HN 0.915 nan 8.290 nan 0.000 0.476 271 G N -0.433 108.463 108.800 0.160 0.000 2.341 271 G HA2 0.497 4.513 3.960 0.093 0.000 0.300 271 G HA3 0.497 4.513 3.960 0.093 0.000 0.300 271 G C -0.246 174.662 174.900 0.015 0.000 1.706 271 G CA -0.211 44.905 45.100 0.026 0.000 0.916 271 G HN 1.237 nan 8.290 nan 0.000 0.716 272 K N -0.265 120.108 120.400 -0.045 0.000 3.035 272 K HA -0.156 4.220 4.320 0.093 0.000 0.262 272 K C 0.845 177.490 176.600 0.075 0.000 1.024 272 K CA 1.062 57.342 56.287 -0.012 0.000 0.748 272 K CB -1.638 30.849 32.500 -0.021 0.000 1.247 272 K HN 0.937 nan 8.250 nan 0.000 0.482 273 S N 1.928 117.709 115.700 0.136 0.000 2.537 273 S HA 0.166 4.692 4.470 0.093 0.000 0.286 273 S C -1.987 172.759 174.600 0.244 0.000 1.299 273 S CA -0.682 57.645 58.200 0.213 0.000 1.067 273 S CB 0.712 64.116 63.200 0.339 0.000 0.864 273 S HN 0.193 nan 8.310 nan 0.000 0.494 274 P HA 0.212 nan 4.420 nan 0.000 0.290 274 P C -1.173 176.343 177.300 0.359 0.000 1.276 274 P CA -0.671 62.625 63.100 0.327 0.000 0.808 274 P CB 0.584 32.471 31.700 0.312 0.000 0.966 275 N N 3.666 122.580 118.700 0.357 0.000 2.476 275 N HA 0.348 5.144 4.740 0.093 0.000 0.257 275 N C -0.788 174.913 175.510 0.318 0.000 0.970 275 N CA -0.663 52.608 53.050 0.369 0.000 0.938 275 N CB 0.577 39.184 38.487 0.200 0.000 1.144 275 N HN 0.318 nan 8.380 nan 0.000 0.500 276 I N 4.801 125.560 120.570 0.315 0.000 2.312 276 I HA 0.294 4.520 4.170 0.093 0.000 0.290 276 I C -0.291 176.005 176.117 0.297 0.000 1.008 276 I CA -0.744 60.696 61.300 0.233 0.000 1.226 276 I CB 1.190 39.216 38.000 0.043 0.000 1.371 276 I HN 0.387 nan 8.210 nan 0.000 0.468 277 I N 6.977 127.704 120.570 0.262 0.000 2.330 277 I HA 0.316 4.542 4.170 0.093 0.000 0.286 277 I C 0.186 176.468 176.117 0.275 0.000 1.025 277 I CA -0.610 60.804 61.300 0.190 0.000 1.197 277 I CB 0.725 38.613 38.000 -0.187 0.000 1.358 277 I HN 0.471 nan 8.210 nan 0.000 0.467 278 M N 3.682 123.458 119.600 0.294 0.000 2.228 278 M HA 0.112 4.648 4.480 0.093 0.000 0.326 278 M C 1.715 178.099 176.300 0.139 0.000 1.122 278 M CA 0.056 55.510 55.300 0.256 0.000 1.161 278 M CB 0.606 33.341 32.600 0.226 0.000 1.437 278 M HN 0.682 nan 8.290 nan 0.000 0.465 279 S N 0.394 116.136 115.700 0.071 0.000 2.442 279 S HA -0.152 4.374 4.470 0.093 0.000 0.236 279 S C 0.822 175.468 174.600 0.076 0.000 1.007 279 S CA 1.331 59.557 58.200 0.043 0.000 0.965 279 S CB -0.480 62.720 63.200 0.000 0.000 0.773 279 S HN 0.743 nan 8.310 nan 0.000 0.504 280 D N 1.634 122.091 120.400 0.094 0.000 2.328 280 D HA 0.365 5.061 4.640 0.093 0.000 0.221 280 D C 0.602 176.981 176.300 0.131 0.000 1.072 280 D CA 0.156 54.214 54.000 0.096 0.000 0.850 280 D CB -0.337 40.510 40.800 0.079 0.000 0.922 280 D HN 0.521 nan 8.370 nan 0.000 0.516 281 A N 0.545 123.468 122.820 0.172 0.000 2.406 281 A HA 0.160 4.536 4.320 0.093 0.000 0.243 281 A C 0.337 178.059 177.584 0.230 0.000 1.082 281 A CA -0.336 51.846 52.037 0.241 0.000 0.786 281 A CB 0.191 19.383 19.000 0.320 0.000 1.029 281 A HN 0.184 nan 8.150 nan 0.000 0.495 282 D N 1.791 122.358 120.400 0.277 0.000 2.346 282 D HA 0.079 4.775 4.640 0.093 0.000 0.260 282 D C 1.025 177.496 176.300 0.284 0.000 1.252 282 D CA -0.165 53.986 54.000 0.252 0.000 0.895 282 D CB 0.543 41.506 40.800 0.272 0.000 1.097 282 D HN 0.468 nan 8.370 nan 0.000 0.489 283 M N 4.318 124.044 119.600 0.211 0.000 2.065 283 M HA -0.202 4.334 4.480 0.093 0.000 0.259 283 M C 1.080 177.481 176.300 0.168 0.000 1.069 283 M CA 1.715 57.133 55.300 0.196 0.000 1.110 283 M CB -0.255 32.429 32.600 0.140 0.000 1.328 283 M HN 0.310 nan 8.290 nan 0.000 0.405 284 D N -0.788 119.705 120.400 0.154 0.000 2.092 284 D HA -0.251 4.445 4.640 0.093 0.000 0.193 284 D C 1.844 178.262 176.300 0.197 0.000 0.994 284 D CA 1.620 55.699 54.000 0.131 0.000 0.828 284 D CB -0.838 40.041 40.800 0.131 0.000 0.963 284 D HN 0.669 nan 8.370 nan 0.000 0.450 285 W N 1.670 123.018 121.300 0.080 0.000 2.358 285 W HA -0.158 4.557 4.660 0.092 0.000 0.303 285 W C 2.119 178.703 176.519 0.108 0.000 1.208 285 W CA 1.574 58.989 57.345 0.116 0.000 1.274 285 W CB -0.034 29.530 29.460 0.173 0.000 1.138 285 W HN -0.028 nan 8.180 nan 0.000 0.515 286 A N 0.324 123.233 122.820 0.148 0.000 1.902 286 A HA -0.166 4.210 4.320 0.093 0.000 0.217 286 A C 2.056 179.572 177.584 -0.114 0.000 1.181 286 A CA 2.081 54.025 52.037 -0.155 0.000 0.623 286 A CB -1.144 17.930 19.000 0.124 0.000 0.818 286 A HN 0.137 nan 8.150 nan 0.000 0.443 287 V N -0.023 119.873 119.914 -0.029 0.000 2.295 287 V HA -0.237 3.939 4.120 0.093 0.000 0.246 287 V C 2.640 178.619 176.094 -0.192 0.000 1.049 287 V CA 2.468 64.614 62.300 -0.258 0.000 1.024 287 V CB -0.661 30.961 31.823 -0.335 0.000 0.648 287 V HN 0.710 nan 8.190 nan 0.000 0.447 288 E N -0.158 119.943 120.200 -0.165 0.000 2.072 288 E HA -0.203 4.203 4.350 0.093 0.000 0.191 288 E C 2.267 178.775 176.600 -0.154 0.000 0.985 288 E CA 1.296 57.613 56.400 -0.138 0.000 0.801 288 E CB -0.232 29.391 29.700 -0.128 0.000 0.750 288 E HN 0.485 nan 8.360 nan 0.000 0.452 289 Q N -0.372 119.194 119.800 -0.389 0.000 2.167 289 Q HA 0.005 4.401 4.340 0.093 0.000 0.202 289 Q C 2.094 177.977 176.000 -0.195 0.000 0.970 289 Q CA 1.338 56.917 55.803 -0.373 0.000 0.855 289 Q CB -0.363 28.020 28.738 -0.593 0.000 0.911 289 Q HN 0.387 nan 8.270 nan 0.000 0.438 290 A N 0.010 122.687 122.820 -0.237 0.000 1.930 290 A HA -0.214 4.162 4.320 0.093 0.000 0.217 290 A C 1.912 179.483 177.584 -0.021 0.000 1.175 290 A CA 1.792 53.752 52.037 -0.129 0.000 0.627 290 A CB -0.700 18.363 19.000 0.105 0.000 0.815 290 A HN 0.463 nan 8.150 nan 0.000 0.443 291 H N -1.488 117.579 119.070 -0.005 0.000 2.293 291 H HA -0.152 4.460 4.556 0.093 0.000 0.300 291 H C 1.718 177.187 175.328 0.234 0.000 1.082 291 H CA 2.234 58.386 56.048 0.173 0.000 1.308 291 H CB -0.440 29.372 29.762 0.082 0.000 1.375 291 H HN 0.448 nan 8.280 nan 0.000 0.495 292 F N 0.882 120.873 119.950 0.068 0.000 2.095 292 F HA -0.183 4.399 4.527 0.092 0.000 0.298 292 F C 2.541 178.316 175.800 -0.041 0.000 1.104 292 F CA 1.671 59.691 58.000 0.033 0.000 1.232 292 F CB -0.809 38.168 39.000 -0.038 0.000 0.987 292 F HN 0.297 nan 8.300 nan 0.000 0.475 293 A N 0.183 122.900 122.820 -0.172 0.000 1.948 293 A HA -0.209 4.167 4.320 0.093 0.000 0.220 293 A C 2.106 179.416 177.584 -0.457 0.000 1.177 293 A CA 2.135 53.834 52.037 -0.563 0.000 0.636 293 A CB -1.099 17.236 19.000 -1.109 0.000 0.815 293 A HN 0.582 nan 8.150 nan 0.000 0.449 294 L N -2.657 118.331 121.223 -0.393 0.000 2.189 294 L HA 0.248 4.644 4.340 0.093 0.000 0.199 294 L C 2.065 178.644 176.870 -0.485 0.000 1.074 294 L CA 1.250 55.816 54.840 -0.457 0.000 0.783 294 L CB -0.239 41.434 42.059 -0.643 0.000 0.955 294 L HN 0.297 nan 8.230 nan 0.000 0.460 295 F N -0.862 118.911 119.950 -0.295 0.000 2.502 295 F HA -0.025 4.558 4.527 0.093 0.000 0.298 295 F C 1.053 176.750 175.800 -0.172 0.000 1.111 295 F CA 0.104 57.946 58.000 -0.264 0.000 1.445 295 F CB -0.524 38.205 39.000 -0.453 0.000 1.081 295 F HN -0.056 nan 8.300 nan 0.000 0.558 296 F N 2.212 121.994 119.950 -0.279 0.000 2.629 296 F HA -0.088 4.495 4.527 0.093 0.000 0.377 296 F C 1.215 176.959 175.800 -0.093 0.000 1.101 296 F CA -0.034 57.780 58.000 -0.309 0.000 1.301 296 F CB 0.106 38.658 39.000 -0.746 0.000 1.062 296 F HN 0.111 nan 8.300 nan 0.000 0.583 297 N N 3.409 121.614 118.700 -0.824 0.000 2.740 297 N HA -0.302 4.494 4.740 0.093 0.000 0.248 297 N C 0.004 175.330 175.510 -0.306 0.000 1.062 297 N CA 1.392 54.015 53.050 -0.712 0.000 0.704 297 N CB -1.034 36.861 38.487 -0.986 0.000 0.968 297 N HN 0.784 nan 8.380 nan 0.000 0.547 298 Q N -2.403 117.314 119.800 -0.138 0.000 2.468 298 Q HA -0.177 4.219 4.340 0.093 0.000 0.256 298 Q C 1.186 177.192 176.000 0.011 0.000 0.984 298 Q CA 2.260 58.056 55.803 -0.013 0.000 1.110 298 Q CB -1.836 26.891 28.738 -0.019 0.000 1.527 298 Q HN 1.211 nan 8.270 nan 0.000 0.535 299 G N -1.144 107.637 108.800 -0.031 0.000 2.184 299 G HA2 -0.381 3.635 3.960 0.093 0.000 0.264 299 G HA3 -0.381 3.635 3.960 0.093 0.000 0.264 299 G C 0.049 175.007 174.900 0.096 0.000 0.975 299 G CA 0.344 45.430 45.100 -0.024 0.000 0.642 299 G HN 0.436 nan 8.290 nan 0.000 0.536 300 Q N 0.055 119.893 119.800 0.064 0.000 3.006 300 Q HA 0.506 4.902 4.340 0.093 0.000 0.260 300 Q C -0.031 175.970 176.000 0.002 0.000 1.356 300 Q CA 0.035 55.903 55.803 0.108 0.000 1.070 300 Q CB 0.750 29.550 28.738 0.104 0.000 1.507 300 Q HN 0.450 nan 8.270 nan 0.000 0.568 301 C N 0.370 119.830 119.300 0.266 0.000 2.608 301 C HA 0.312 4.828 4.460 0.093 0.000 0.325 301 C C 1.931 177.206 174.990 0.474 0.000 1.147 301 C CA -0.729 58.507 59.018 0.364 0.000 1.359 301 C CB 0.303 28.314 27.740 0.451 0.000 1.912 301 C HN 1.000 nan 8.230 nan 0.000 0.466 302 C N 1.966 121.505 119.300 0.397 0.000 2.410 302 C HA -0.056 4.460 4.460 0.093 0.000 0.281 302 C C 1.798 177.085 174.990 0.494 0.000 1.318 302 C CA 1.483 60.796 59.018 0.493 0.000 1.776 302 C CB -2.485 25.460 27.740 0.343 0.000 1.942 302 C HN 1.058 nan 8.230 nan 0.000 0.508 303 C N 1.078 120.700 119.300 0.537 0.000 2.470 303 C HA 0.766 5.282 4.460 0.093 0.000 0.311 303 C C 1.220 176.554 174.990 0.574 0.000 1.387 303 C CA -0.882 58.481 59.018 0.575 0.000 1.783 303 C CB -2.470 25.737 27.740 0.778 0.000 2.416 303 C HN 0.761 nan 8.230 nan 0.000 0.558 304 A N 0.941 124.002 122.820 0.402 0.000 2.531 304 A HA 0.471 4.847 4.320 0.093 0.000 0.236 304 A C 1.098 178.798 177.584 0.194 0.000 1.062 304 A CA 0.781 52.968 52.037 0.250 0.000 0.760 304 A CB -0.047 19.006 19.000 0.088 0.000 0.995 304 A HN 1.181 nan 8.150 nan 0.000 0.501 305 G N 1.352 110.146 108.800 -0.010 0.000 3.101 305 G HA2 0.345 4.361 3.960 0.093 0.000 0.272 305 G HA3 0.345 4.361 3.960 0.093 0.000 0.272 305 G C 0.885 175.722 174.900 -0.105 0.000 0.801 305 G CA 0.400 45.458 45.100 -0.069 0.000 1.978 305 G HN 1.155 nan 8.290 nan 0.000 0.591 306 S N 0.808 116.474 115.700 -0.056 0.000 2.593 306 S HA 0.166 4.692 4.470 0.093 0.000 0.217 306 S C 0.970 175.508 174.600 -0.104 0.000 0.966 306 S CA -0.246 57.882 58.200 -0.120 0.000 0.914 306 S CB 0.390 63.497 63.200 -0.156 0.000 0.776 306 S HN 0.400 nan 8.310 nan 0.000 0.523 307 R N 1.705 122.171 120.500 -0.057 0.000 2.407 307 R HA 0.317 4.713 4.340 0.093 0.000 0.298 307 R C -1.240 175.002 176.300 -0.097 0.000 1.166 307 R CA -0.102 55.917 56.100 -0.134 0.000 1.006 307 R CB 1.407 31.655 30.300 -0.085 0.000 1.145 307 R HN 0.129 nan 8.270 nan 0.000 0.538 308 T N 4.074 118.549 114.554 -0.131 0.000 2.794 308 T HA 0.282 4.688 4.350 0.093 0.000 0.304 308 T C -0.252 174.409 174.700 -0.064 0.000 0.973 308 T CA -0.093 61.989 62.100 -0.030 0.000 0.972 308 T CB -0.051 68.834 68.868 0.027 0.000 0.952 308 T HN 0.183 nan 8.240 nan 0.000 0.509 309 F N 2.630 122.614 119.950 0.058 0.000 2.411 309 F HA 0.465 5.048 4.527 0.093 0.000 0.350 309 F C 0.294 176.252 175.800 0.262 0.000 1.114 309 F CA -0.696 57.397 58.000 0.155 0.000 1.135 309 F CB 1.020 40.001 39.000 -0.032 0.000 1.120 309 F HN 0.183 nan 8.300 nan 0.000 0.495 310 V N 3.851 124.062 119.914 0.494 0.000 2.531 310 V HA 0.253 4.429 4.120 0.093 0.000 0.301 310 V C -0.187 175.905 176.094 -0.004 0.000 1.034 310 V CA -1.150 61.259 62.300 0.182 0.000 0.865 310 V CB 1.519 33.252 31.823 -0.150 0.000 0.995 310 V HN 0.659 nan 8.190 nan 0.000 0.424 311 Q N 2.527 122.079 119.800 -0.414 0.000 2.300 311 Q HA 0.016 4.412 4.340 0.093 0.000 0.280 311 Q C 1.468 177.253 176.000 -0.358 0.000 1.033 311 Q CA 0.404 55.633 55.803 -0.956 0.000 0.903 311 Q CB 0.827 29.192 28.738 -0.623 0.000 1.195 311 Q HN 0.944 nan 8.270 nan 0.000 0.386 312 E N 2.784 122.782 120.200 -0.337 0.000 2.147 312 E HA -0.329 4.077 4.350 0.093 0.000 0.199 312 E C 0.281 176.867 176.600 -0.023 0.000 1.005 312 E CA 1.871 58.198 56.400 -0.122 0.000 0.810 312 E CB -0.033 29.585 29.700 -0.137 0.000 0.736 312 E HN 0.654 nan 8.360 nan 0.000 0.460 313 D N 1.004 121.374 120.400 -0.051 0.000 2.264 313 D HA -0.094 4.602 4.640 0.093 0.000 0.208 313 D C 1.992 178.315 176.300 0.039 0.000 0.966 313 D CA 1.418 55.416 54.000 -0.003 0.000 0.864 313 D CB -0.070 40.722 40.800 -0.013 0.000 0.933 313 D HN 0.644 nan 8.370 nan 0.000 0.499 314 I N -3.488 117.110 120.570 0.046 0.000 4.025 314 I HA 0.174 4.400 4.170 0.093 0.000 0.336 314 I C 1.815 178.014 176.117 0.137 0.000 1.390 314 I CA -0.578 60.774 61.300 0.087 0.000 1.099 314 I CB -0.081 37.969 38.000 0.083 0.000 1.049 314 I HN -0.259 nan 8.210 nan 0.000 0.394 315 Y N 2.899 123.212 120.300 0.022 0.000 2.053 315 Y HA -0.305 4.301 4.550 0.093 0.000 0.277 315 Y C 2.091 178.063 175.900 0.119 0.000 1.159 315 Y CA 2.350 60.486 58.100 0.061 0.000 1.125 315 Y CB -0.131 38.337 38.460 0.014 0.000 0.969 315 Y HN 0.212 nan 8.280 nan 0.000 0.492 316 D N 0.045 120.589 120.400 0.240 0.000 2.116 316 D HA -0.236 4.461 4.640 0.093 0.000 0.193 316 D C 2.086 178.405 176.300 0.031 0.000 0.998 316 D CA 1.843 55.922 54.000 0.132 0.000 0.836 316 D CB -0.517 40.373 40.800 0.150 0.000 0.951 316 D HN 0.635 nan 8.370 nan 0.000 0.449 317 E N -0.518 119.716 120.200 0.058 0.000 2.072 317 E HA -0.171 4.235 4.350 0.093 0.000 0.191 317 E C 2.083 178.693 176.600 0.016 0.000 0.985 317 E CA 0.426 56.848 56.400 0.036 0.000 0.801 317 E CB -0.224 29.510 29.700 0.057 0.000 0.750 317 E HN 0.210 nan 8.360 nan 0.000 0.452 318 F N 0.838 120.731 119.950 -0.095 0.000 2.095 318 F HA -0.228 4.354 4.527 0.093 0.000 0.298 318 F C 2.058 177.759 175.800 -0.164 0.000 1.104 318 F CA 1.433 59.363 58.000 -0.116 0.000 1.232 318 F CB -0.269 38.660 39.000 -0.119 0.000 0.987 318 F HN -0.106 nan 8.300 nan 0.000 0.475 319 V N 0.442 120.298 119.914 -0.097 0.000 2.295 319 V HA -0.319 3.857 4.120 0.093 0.000 0.246 319 V C 2.379 178.375 176.094 -0.163 0.000 1.049 319 V CA 2.291 64.481 62.300 -0.184 0.000 1.024 319 V CB -0.766 30.875 31.823 -0.303 0.000 0.648 319 V HN 0.445 nan 8.190 nan 0.000 0.447 320 E N 0.100 120.227 120.200 -0.121 0.000 2.058 320 E HA -0.271 4.135 4.350 0.093 0.000 0.194 320 E C 2.457 178.976 176.600 -0.135 0.000 0.997 320 E CA 1.581 57.925 56.400 -0.094 0.000 0.801 320 E CB -0.059 29.608 29.700 -0.055 0.000 0.746 320 E HN 0.511 nan 8.360 nan 0.000 0.450 321 R N -0.134 120.255 120.500 -0.186 0.000 2.075 321 R HA -0.045 4.351 4.340 0.093 0.000 0.232 321 R C 2.655 178.783 176.300 -0.285 0.000 1.126 321 R CA 1.438 57.401 56.100 -0.227 0.000 0.963 321 R CB -0.119 30.027 30.300 -0.256 0.000 0.858 321 R HN 0.066 nan 8.270 nan 0.000 0.435 322 S N 0.205 115.674 115.700 -0.385 0.000 2.368 322 S HA -0.104 4.422 4.470 0.093 0.000 0.225 322 S C 2.071 176.584 174.600 -0.144 0.000 1.030 322 S CA 1.163 59.176 58.200 -0.311 0.000 0.999 322 S CB -0.136 62.851 63.200 -0.355 0.000 0.844 322 S HN 0.066 nan 8.310 nan 0.000 0.459 323 V N 2.020 121.858 119.914 -0.126 0.000 2.295 323 V HA -0.226 3.950 4.120 0.093 0.000 0.246 323 V C 2.653 178.685 176.094 -0.102 0.000 1.049 323 V CA 1.794 64.045 62.300 -0.083 0.000 1.024 323 V CB -1.182 30.600 31.823 -0.068 0.000 0.648 323 V HN 0.546 nan 8.190 nan 0.000 0.447 324 A N 0.130 122.878 122.820 -0.120 0.000 1.902 324 A HA -0.260 4.116 4.320 0.093 0.000 0.217 324 A C 2.292 179.780 177.584 -0.161 0.000 1.181 324 A CA 2.161 54.125 52.037 -0.122 0.000 0.623 324 A CB -0.535 18.396 19.000 -0.114 0.000 0.818 324 A HN 0.456 nan 8.150 nan 0.000 0.443 325 R N 0.204 120.578 120.500 -0.211 0.000 2.096 325 R HA 0.008 4.404 4.340 0.093 0.000 0.235 325 R C 2.106 178.187 176.300 -0.364 0.000 1.127 325 R CA 1.872 57.774 56.100 -0.331 0.000 0.968 325 R CB -0.884 29.157 30.300 -0.432 0.000 0.861 325 R HN 0.390 nan 8.270 nan 0.000 0.440 326 A N 0.603 123.296 122.820 -0.210 0.000 1.930 326 A HA -0.121 4.255 4.320 0.093 0.000 0.217 326 A C 1.942 179.417 177.584 -0.182 0.000 1.175 326 A CA 1.573 53.496 52.037 -0.190 0.000 0.627 326 A CB -0.364 18.586 19.000 -0.083 0.000 0.815 326 A HN 0.366 nan 8.150 nan 0.000 0.443 327 K N 0.357 120.674 120.400 -0.137 0.000 2.211 327 K HA -0.084 4.292 4.320 0.093 0.000 0.203 327 K C 2.074 178.607 176.600 -0.112 0.000 1.050 327 K CA 1.421 57.643 56.287 -0.109 0.000 0.945 327 K CB -0.112 32.336 32.500 -0.087 0.000 0.732 327 K HN 0.657 nan 8.250 nan 0.000 0.451 328 S N 0.633 116.251 115.700 -0.136 0.000 2.528 328 S HA -0.021 4.505 4.470 0.093 0.000 0.219 328 S C 0.866 175.395 174.600 -0.119 0.000 0.985 328 S CA -0.315 57.813 58.200 -0.120 0.000 0.914 328 S CB -0.097 63.027 63.200 -0.127 0.000 0.776 328 S HN 0.149 nan 8.310 nan 0.000 0.526 329 R N 1.948 122.361 120.500 -0.145 0.000 2.473 329 R HA 0.178 4.574 4.340 0.093 0.000 0.315 329 R C -0.977 175.282 176.300 -0.068 0.000 0.972 329 R CA -0.084 55.952 56.100 -0.107 0.000 1.047 329 R CB 0.129 30.346 30.300 -0.138 0.000 0.932 329 R HN 0.165 nan 8.270 nan 0.000 0.411 330 V N 6.556 126.447 119.914 -0.038 0.000 2.439 330 V HA 0.097 4.273 4.120 0.093 0.000 0.271 330 V C 0.051 176.137 176.094 -0.014 0.000 1.040 330 V CA -0.185 62.097 62.300 -0.030 0.000 1.002 330 V CB 1.207 33.019 31.823 -0.019 0.000 1.000 330 V HN 0.488 nan 8.190 nan 0.000 0.477 331 V N 5.068 124.962 119.914 -0.033 0.000 2.459 331 V HA 1.002 5.178 4.120 0.093 0.000 0.295 331 V C 0.619 176.636 176.094 -0.129 0.000 1.029 331 V CA 0.481 62.769 62.300 -0.020 0.000 0.874 331 V CB 1.036 32.860 31.823 0.002 0.000 0.985 331 V HN 1.112 nan 8.190 nan 0.000 0.438 332 G N 3.372 112.092 108.800 -0.134 0.000 2.356 332 G HA2 0.122 4.138 3.960 0.093 0.000 0.281 332 G HA3 0.122 4.138 3.960 0.093 0.000 0.281 332 G C -1.021 173.839 174.900 -0.067 0.000 1.246 332 G CA -0.821 44.111 45.100 -0.279 0.000 0.889 332 G HN 0.581 nan 8.290 nan 0.000 0.486 333 N N 2.087 120.764 118.700 -0.038 0.000 2.414 333 N HA 0.128 4.924 4.740 0.093 0.000 0.268 333 N C -0.752 174.816 175.510 0.097 0.000 1.286 333 N CA -1.035 52.073 53.050 0.096 0.000 0.896 333 N CB 1.451 39.988 38.487 0.084 0.000 1.093 333 N HN 0.158 nan 8.380 nan 0.000 0.480 334 P HA -0.117 nan 4.420 nan 0.000 0.228 334 P C 0.806 178.028 177.300 -0.131 0.000 1.151 334 P CA 1.095 64.159 63.100 -0.060 0.000 0.770 334 P CB -0.051 31.546 31.700 -0.172 0.000 0.786 335 F N -0.152 119.838 119.950 0.067 0.000 2.789 335 F HA 0.092 4.675 4.527 0.094 0.000 0.300 335 F C 0.855 176.672 175.800 0.028 0.000 1.132 335 F CA -0.060 57.958 58.000 0.030 0.000 1.404 335 F CB -0.243 38.727 39.000 -0.049 0.000 1.114 335 F HN -0.201 nan 8.300 nan 0.000 0.584 336 D N -0.269 120.232 120.400 0.169 0.000 2.348 336 D HA 0.028 4.724 4.640 0.093 0.000 0.253 336 D C 1.367 177.729 176.300 0.104 0.000 1.161 336 D CA 0.121 54.185 54.000 0.107 0.000 0.876 336 D CB 1.392 42.229 40.800 0.062 0.000 1.160 336 D HN 0.024 nan 8.370 nan 0.000 0.459 337 S N 2.979 118.738 115.700 0.098 0.000 2.419 337 S HA -0.252 4.274 4.470 0.093 0.000 0.235 337 S C 1.438 176.080 174.600 0.069 0.000 1.019 337 S CA 1.009 59.267 58.200 0.096 0.000 0.982 337 S CB -0.249 63.000 63.200 0.082 0.000 0.789 337 S HN 0.628 nan 8.310 nan 0.000 0.490 338 K N 0.632 121.061 120.400 0.049 0.000 2.365 338 K HA 0.089 4.465 4.320 0.093 0.000 0.197 338 K C 0.073 176.693 176.600 0.034 0.000 1.042 338 K CA 0.539 56.846 56.287 0.034 0.000 0.987 338 K CB -0.584 31.925 32.500 0.016 0.000 0.779 338 K HN 0.126 nan 8.250 nan 0.000 0.484 339 T N 2.655 117.234 114.554 0.042 0.000 2.817 339 T HA 0.034 4.440 4.350 0.093 0.000 0.295 339 T C 0.408 175.142 174.700 0.057 0.000 0.958 339 T CA 0.083 62.208 62.100 0.041 0.000 1.157 339 T CB 1.198 70.094 68.868 0.046 0.000 0.898 339 T HN 0.287 nan 8.240 nan 0.000 0.536 340 E N 1.984 122.218 120.200 0.056 0.000 2.251 340 E HA 0.045 4.451 4.350 0.093 0.000 0.194 340 E C 0.824 177.474 176.600 0.084 0.000 0.964 340 E CA 0.184 56.633 56.400 0.082 0.000 0.868 340 E CB 0.554 30.303 29.700 0.082 0.000 0.828 340 E HN 0.554 nan 8.360 nan 0.000 0.481 341 Q N 0.510 120.355 119.800 0.075 0.000 2.310 341 Q HA 0.414 4.810 4.340 0.093 0.000 0.270 341 Q C -0.459 175.626 176.000 0.142 0.000 1.025 341 Q CA -0.611 55.247 55.803 0.091 0.000 0.772 341 Q CB 1.702 30.497 28.738 0.096 0.000 1.253 341 Q HN 0.124 nan 8.270 nan 0.000 0.450 342 G N 3.311 112.178 108.800 0.112 0.000 2.509 342 G HA2 0.544 4.560 3.960 0.093 0.000 0.269 342 G HA3 0.544 4.560 3.960 0.093 0.000 0.269 342 G C -2.498 172.470 174.900 0.115 0.000 1.416 342 G CA -0.933 44.267 45.100 0.167 0.000 1.052 342 G HN 0.569 nan 8.290 nan 0.000 0.542 343 P HA 0.225 nan 4.420 nan 0.000 0.278 343 P C -0.820 176.343 177.300 -0.228 0.000 1.266 343 P CA -0.478 62.258 63.100 -0.606 0.000 0.807 343 P CB 1.085 32.064 31.700 -1.201 0.000 1.094 344 Q N -0.044 119.687 119.800 -0.114 0.000 2.443 344 Q HA 0.057 4.453 4.340 0.093 0.000 0.232 344 Q C 1.361 177.257 176.000 -0.173 0.000 1.026 344 Q CA -0.319 55.443 55.803 -0.069 0.000 0.924 344 Q CB 0.204 28.967 28.738 0.043 0.000 1.256 344 Q HN 0.193 nan 8.270 nan 0.000 0.519 345 V N 0.598 120.321 119.914 -0.317 0.000 2.392 345 V HA -0.216 3.960 4.120 0.093 0.000 0.249 345 V C 0.356 176.174 176.094 -0.460 0.000 1.059 345 V CA 2.658 64.681 62.300 -0.461 0.000 1.051 345 V CB -0.099 31.180 31.823 -0.908 0.000 0.658 345 V HN 0.982 nan 8.190 nan 0.000 0.455 346 D N -3.535 116.507 120.400 -0.597 0.000 2.692 346 D HA 0.101 4.797 4.640 0.093 0.000 0.303 346 D C 0.648 176.256 176.300 -1.154 0.000 1.278 346 D CA -0.080 53.447 54.000 -0.789 0.000 0.852 346 D CB 0.635 41.106 40.800 -0.548 0.000 1.375 346 D HN -0.018 nan 8.370 nan 0.000 0.453 347 E N -0.633 118.814 120.200 -1.254 0.000 2.110 347 E HA -0.157 4.249 4.350 0.093 0.000 0.193 347 E C 1.132 177.570 176.600 -0.271 0.000 0.988 347 E CA 1.710 57.626 56.400 -0.808 0.000 0.804 347 E CB -0.052 29.430 29.700 -0.363 0.000 0.745 347 E HN 0.520 nan 8.360 nan 0.000 0.458 348 T N 1.134 115.540 114.554 -0.247 0.000 2.684 348 T HA -0.157 4.249 4.350 0.093 0.000 0.267 348 T C 1.779 176.439 174.700 -0.067 0.000 1.036 348 T CA 1.175 63.207 62.100 -0.115 0.000 1.148 348 T CB -0.108 68.698 68.868 -0.104 0.000 0.863 348 T HN 0.167 nan 8.240 nan 0.000 0.436 349 Q N -0.016 119.705 119.800 -0.131 0.000 2.123 349 Q HA 0.037 4.433 4.340 0.093 0.000 0.199 349 Q C 2.061 178.090 176.000 0.048 0.000 0.966 349 Q CA 0.893 56.672 55.803 -0.039 0.000 0.845 349 Q CB -0.613 28.035 28.738 -0.150 0.000 0.907 349 Q HN 0.553 nan 8.270 nan 0.000 0.439 350 F N 2.100 121.948 119.950 -0.170 0.000 2.095 350 F HA -0.214 4.368 4.527 0.093 0.000 0.298 350 F C 1.985 177.779 175.800 -0.009 0.000 1.104 350 F CA 1.590 59.544 58.000 -0.075 0.000 1.232 350 F CB 0.033 38.967 39.000 -0.110 0.000 0.987 350 F HN -0.051 nan 8.300 nan 0.000 0.475 351 K N 0.070 120.488 120.400 0.029 0.000 2.057 351 K HA -0.148 4.228 4.320 0.093 0.000 0.206 351 K C 2.147 178.711 176.600 -0.060 0.000 1.050 351 K CA 1.418 57.666 56.287 -0.065 0.000 0.935 351 K CB -0.223 32.289 32.500 0.021 0.000 0.715 351 K HN 0.229 nan 8.250 nan 0.000 0.439 352 K N 0.847 121.251 120.400 0.007 0.000 2.063 352 K HA -0.117 4.259 4.320 0.093 0.000 0.208 352 K C 2.069 178.759 176.600 0.150 0.000 1.048 352 K CA 1.296 57.619 56.287 0.061 0.000 0.928 352 K CB -0.130 32.462 32.500 0.154 0.000 0.713 352 K HN 0.112 nan 8.250 nan 0.000 0.442 353 I N 0.941 121.581 120.570 0.116 0.000 2.252 353 I HA -0.266 3.960 4.170 0.093 0.000 0.245 353 I C 2.088 178.239 176.117 0.057 0.000 1.102 353 I CA 1.006 62.385 61.300 0.132 0.000 1.385 353 I CB -0.194 37.847 38.000 0.068 0.000 1.064 353 I HN 0.109 nan 8.210 nan 0.000 0.414 354 L N 0.447 121.611 121.223 -0.099 0.000 2.083 354 L HA -0.135 4.261 4.340 0.093 0.000 0.209 354 L C 2.688 179.535 176.870 -0.039 0.000 1.083 354 L CA 1.523 56.291 54.840 -0.122 0.000 0.752 354 L CB -1.185 40.719 42.059 -0.258 0.000 0.899 354 L HN 0.337 nan 8.230 nan 0.000 0.433 355 G N -1.003 107.765 108.800 -0.053 0.000 2.418 355 G HA2 -0.286 3.730 3.960 0.093 0.000 0.217 355 G HA3 -0.286 3.730 3.960 0.093 0.000 0.217 355 G C 1.388 176.246 174.900 -0.069 0.000 1.158 355 G CA 0.571 45.615 45.100 -0.093 0.000 0.771 355 G HN 0.294 nan 8.290 nan 0.000 0.545 356 Y N 0.363 120.656 120.300 -0.012 0.000 2.242 356 Y HA 0.030 4.636 4.550 0.094 0.000 0.291 356 Y C 2.735 178.651 175.900 0.027 0.000 1.137 356 Y CA 0.576 58.671 58.100 -0.008 0.000 1.181 356 Y CB -0.020 38.436 38.460 -0.007 0.000 0.989 356 Y HN 0.124 nan 8.280 nan 0.000 0.527 357 I N -0.012 120.704 120.570 0.243 0.000 2.226 357 I HA -0.341 3.885 4.170 0.093 0.000 0.245 357 I C 2.470 178.738 176.117 0.251 0.000 1.100 357 I CA 1.422 62.915 61.300 0.321 0.000 1.374 357 I CB -0.440 37.687 38.000 0.212 0.000 1.057 357 I HN 0.360 nan 8.210 nan 0.000 0.413 358 N N 0.386 119.157 118.700 0.118 0.000 2.166 358 N HA -0.178 4.618 4.740 0.093 0.000 0.186 358 N C 1.714 177.245 175.510 0.035 0.000 1.019 358 N CA 1.929 55.020 53.050 0.068 0.000 0.856 358 N CB 0.090 38.587 38.487 0.016 0.000 0.993 358 N HN 0.273 nan 8.380 nan 0.000 0.426 359 T N -0.211 114.348 114.554 0.008 0.000 2.684 359 T HA -0.084 4.322 4.350 0.093 0.000 0.267 359 T C 1.790 176.440 174.700 -0.084 0.000 1.036 359 T CA 1.398 63.478 62.100 -0.033 0.000 1.148 359 T CB -0.786 68.065 68.868 -0.027 0.000 0.863 359 T HN 0.456 nan 8.240 nan 0.000 0.436 360 G N 1.697 110.397 108.800 -0.166 0.000 2.440 360 G HA2 -0.230 3.786 3.960 0.093 0.000 0.218 360 G HA3 -0.230 3.786 3.960 0.093 0.000 0.218 360 G C 1.602 176.327 174.900 -0.293 0.000 1.154 360 G CA 0.877 45.650 45.100 -0.544 0.000 0.767 360 G HN 0.452 nan 8.290 nan 0.000 0.552 361 K N 0.031 120.444 120.400 0.021 0.000 2.057 361 K HA -0.038 4.338 4.320 0.093 0.000 0.207 361 K C 2.661 179.283 176.600 0.037 0.000 1.049 361 K CA 1.151 57.512 56.287 0.123 0.000 0.931 361 K CB -0.111 32.491 32.500 0.170 0.000 0.714 361 K HN 0.194 nan 8.250 nan 0.000 0.440 362 Q N 0.793 120.597 119.800 0.007 0.000 2.291 362 Q HA -0.129 4.267 4.340 0.093 0.000 0.205 362 Q C 1.455 177.443 176.000 -0.021 0.000 0.970 362 Q CA 1.112 56.912 55.803 -0.004 0.000 0.876 362 Q CB 0.138 28.869 28.738 -0.011 0.000 0.935 362 Q HN 0.466 nan 8.270 nan 0.000 0.455 363 E N -0.667 119.504 120.200 -0.048 0.000 2.435 363 E HA 0.017 4.423 4.350 0.093 0.000 0.195 363 E C 0.712 177.286 176.600 -0.043 0.000 1.029 363 E CA 0.412 56.778 56.400 -0.057 0.000 0.865 363 E CB 0.295 29.937 29.700 -0.097 0.000 0.833 363 E HN 0.513 nan 8.360 nan 0.000 0.510 364 G N 0.885 109.670 108.800 -0.026 0.000 2.159 364 G HA2 -0.262 3.754 3.960 0.093 0.000 0.227 364 G HA3 -0.262 3.754 3.960 0.093 0.000 0.227 364 G C 0.308 175.214 174.900 0.011 0.000 0.986 364 G CA -0.028 45.072 45.100 -0.000 0.000 0.651 364 G HN 0.426 nan 8.290 nan 0.000 0.523 365 A N 0.174 122.980 122.820 -0.025 0.000 2.425 365 A HA 0.595 4.971 4.320 0.093 0.000 0.249 365 A C 0.641 178.339 177.584 0.191 0.000 1.084 365 A CA 0.621 52.669 52.037 0.018 0.000 0.781 365 A CB 0.392 19.270 19.000 -0.203 0.000 1.019 365 A HN 0.543 nan 8.150 nan 0.000 0.490 366 K N 2.123 122.655 120.400 0.220 0.000 2.310 366 K HA 0.270 4.646 4.320 0.093 0.000 0.290 366 K C -0.742 176.018 176.600 0.267 0.000 1.077 366 K CA -0.432 55.982 56.287 0.211 0.000 0.922 366 K CB 0.171 32.761 32.500 0.151 0.000 1.057 366 K HN 0.569 nan 8.250 nan 0.000 0.479 367 L N 6.661 128.003 121.223 0.199 0.000 2.385 367 L HA 0.102 4.498 4.340 0.093 0.000 0.281 367 L C 0.271 177.116 176.870 -0.043 0.000 1.106 367 L CA 0.501 55.330 54.840 -0.018 0.000 0.856 367 L CB 0.425 42.467 42.059 -0.029 0.000 1.186 367 L HN 0.808 nan 8.230 nan 0.000 0.453 368 L N 4.698 125.871 121.223 -0.083 0.000 2.298 368 L HA 0.191 4.587 4.340 0.093 0.000 0.209 368 L C 0.548 177.379 176.870 -0.065 0.000 1.084 368 L CA 0.347 55.161 54.840 -0.043 0.000 0.816 368 L CB -0.072 41.977 42.059 -0.016 0.000 0.967 368 L HN 0.834 nan 8.230 nan 0.000 0.460 369 C N -3.255 115.980 119.300 -0.108 0.000 3.292 369 C HA 0.728 5.244 4.460 0.093 0.000 0.338 369 C C 0.652 175.574 174.990 -0.114 0.000 1.323 369 C CA -0.614 58.351 59.018 -0.088 0.000 1.232 369 C CB 0.841 28.543 27.740 -0.065 0.000 1.517 369 C HN 0.641 nan 8.230 nan 0.000 0.470 370 G N 0.825 109.579 108.800 -0.077 0.000 2.547 370 G HA2 0.350 4.366 3.960 0.093 0.000 0.271 370 G HA3 0.350 4.366 3.960 0.093 0.000 0.271 370 G C 1.358 176.208 174.900 -0.084 0.000 1.209 370 G CA 2.367 47.429 45.100 -0.063 0.000 0.959 370 G HN 3.332 nan 8.290 nan 0.000 0.563 371 G N -2.105 106.645 108.800 -0.084 0.000 2.176 371 G HA2 0.402 4.418 3.960 0.093 0.000 0.232 371 G HA3 0.402 4.418 3.960 0.093 0.000 0.232 371 G C 1.461 176.349 174.900 -0.019 0.000 0.986 371 G CA 1.044 46.098 45.100 -0.076 0.000 0.643 371 G HN 2.536 nan 8.290 nan 0.000 0.522 372 G N -0.991 107.806 108.800 -0.004 0.000 3.022 372 G HA2 0.685 4.701 3.960 0.093 0.000 0.284 372 G HA3 0.685 4.701 3.960 0.093 0.000 0.284 372 G C -0.406 174.521 174.900 0.046 0.000 1.375 372 G CA -0.856 44.251 45.100 0.012 0.000 0.902 372 G HN 0.592 nan 8.290 nan 0.000 0.538 373 I N 1.255 121.871 120.570 0.076 0.000 2.496 373 I HA 0.294 4.520 4.170 0.093 0.000 0.285 373 I C 1.371 177.579 176.117 0.152 0.000 1.080 373 I CA -0.187 61.218 61.300 0.175 0.000 1.404 373 I CB 1.834 39.976 38.000 0.237 0.000 1.403 373 I HN 0.541 nan 8.210 nan 0.000 0.539 374 A N 5.209 128.147 122.820 0.197 0.000 2.267 374 A HA 0.667 5.043 4.320 0.093 0.000 0.213 374 A C 0.747 178.355 177.584 0.040 0.000 1.192 374 A CA 0.583 52.685 52.037 0.108 0.000 0.851 374 A CB 0.085 19.154 19.000 0.114 0.000 0.881 374 A HN 0.799 nan 8.150 nan 0.000 0.494 375 A N -0.678 122.204 122.820 0.104 0.000 2.605 375 A HA 0.498 4.874 4.320 0.093 0.000 0.294 375 A C -0.009 177.626 177.584 0.086 0.000 1.062 375 A CA 0.238 52.288 52.037 0.022 0.000 0.682 375 A CB 0.172 19.085 19.000 -0.144 0.000 1.278 375 A HN 0.187 nan 8.150 nan 0.000 0.410 376 D N -0.165 120.255 120.400 0.033 0.000 2.323 376 D HA 0.073 4.769 4.640 0.093 0.000 0.209 376 D C 0.618 176.919 176.300 0.001 0.000 0.973 376 D CA 0.995 55.014 54.000 0.032 0.000 0.874 376 D CB 0.228 41.036 40.800 0.013 0.000 0.930 376 D HN 0.405 nan 8.370 nan 0.000 0.521 377 R N -0.648 119.854 120.500 0.004 0.000 2.637 377 R HA 0.606 5.002 4.340 0.093 0.000 0.291 377 R C 0.144 176.439 176.300 -0.008 0.000 0.963 377 R CA 0.378 56.452 56.100 -0.042 0.000 0.901 377 R CB 1.863 32.147 30.300 -0.026 0.000 1.160 377 R HN 0.209 nan 8.270 nan 0.000 0.457 378 G N 1.384 109.993 108.800 -0.318 0.000 2.698 378 G HA2 -0.267 3.749 3.960 0.093 0.000 0.225 378 G HA3 -0.267 3.749 3.960 0.093 0.000 0.225 378 G C -1.126 173.168 174.900 -1.010 0.000 1.345 378 G CA -0.354 44.351 45.100 -0.659 0.000 0.871 378 G HN 0.577 nan 8.290 nan 0.000 0.540 379 Y N -0.171 119.686 120.300 -0.738 0.000 2.635 379 Y HA 0.568 5.174 4.550 0.093 0.000 0.373 379 Y C 0.339 175.996 175.900 -0.405 0.000 1.000 379 Y CA -0.739 56.866 58.100 -0.825 0.000 1.219 379 Y CB 0.276 38.333 38.460 -0.672 0.000 1.294 379 Y HN 0.360 nan 8.280 nan 0.000 0.612 380 F N 1.988 121.982 119.950 0.073 0.000 2.408 380 F HA 0.523 5.106 4.527 0.093 0.000 0.344 380 F C 0.218 176.197 175.800 0.298 0.000 1.112 380 F CA -0.781 57.317 58.000 0.163 0.000 1.096 380 F CB 0.881 39.915 39.000 0.057 0.000 1.129 380 F HN 0.065 nan 8.300 nan 0.000 0.486 381 I N 2.742 123.555 120.570 0.406 0.000 2.509 381 I HA 0.241 4.467 4.170 0.093 0.000 0.293 381 I C -0.479 175.754 176.117 0.193 0.000 1.020 381 I CA -1.040 60.423 61.300 0.273 0.000 1.088 381 I CB 2.028 40.144 38.000 0.194 0.000 1.267 381 I HN 0.532 nan 8.210 nan 0.000 0.430 382 Q N 5.694 125.571 119.800 0.128 0.000 2.337 382 Q HA 0.162 4.558 4.340 0.093 0.000 0.270 382 Q C -2.305 173.745 176.000 0.083 0.000 1.002 382 Q CA -1.496 54.353 55.803 0.077 0.000 0.888 382 Q CB 0.111 28.870 28.738 0.035 0.000 1.222 382 Q HN 0.248 nan 8.270 nan 0.000 0.400 383 P HA -0.047 nan 4.420 nan 0.000 0.262 383 P C -1.090 176.282 177.300 0.121 0.000 1.199 383 P CA 0.583 63.750 63.100 0.112 0.000 0.763 383 P CB 0.614 32.180 31.700 -0.224 0.000 0.790 384 T N 2.994 117.676 114.554 0.214 0.000 2.829 384 T HA 0.485 4.891 4.350 0.093 0.000 0.280 384 T C -0.434 174.269 174.700 0.006 0.000 0.999 384 T CA -0.439 61.666 62.100 0.008 0.000 0.983 384 T CB 1.038 69.843 68.868 -0.104 0.000 0.968 384 T HN -0.060 nan 8.240 nan 0.000 0.446 385 V N 3.558 123.396 119.914 -0.127 0.000 2.531 385 V HA 0.538 4.714 4.120 0.093 0.000 0.301 385 V C -1.013 174.957 176.094 -0.206 0.000 1.034 385 V CA -0.933 61.326 62.300 -0.069 0.000 0.865 385 V CB 1.290 33.130 31.823 0.029 0.000 0.995 385 V HN 0.833 nan 8.190 nan 0.000 0.424 386 F N 2.227 122.198 119.950 0.035 0.000 2.436 386 F HA 0.767 5.350 4.527 0.093 0.000 0.340 386 F C 0.934 176.763 175.800 0.047 0.000 1.113 386 F CA -0.300 57.719 58.000 0.032 0.000 1.022 386 F CB 2.082 41.089 39.000 0.011 0.000 1.128 386 F HN 0.617 nan 8.300 nan 0.000 0.466 387 G N 0.789 109.749 108.800 0.267 0.000 2.471 387 G HA2 0.360 4.376 3.960 0.093 0.000 0.332 387 G HA3 0.360 4.376 3.960 0.093 0.000 0.332 387 G C -0.581 174.457 174.900 0.230 0.000 1.176 387 G CA -0.574 44.671 45.100 0.241 0.000 0.949 387 G HN 0.681 nan 8.290 nan 0.000 0.488 388 D N -1.049 119.518 120.400 0.278 0.000 2.701 388 D HA -0.186 4.510 4.640 0.093 0.000 0.235 388 D C 0.660 177.001 176.300 0.069 0.000 1.155 388 D CA 0.528 54.610 54.000 0.137 0.000 0.649 388 D CB -1.054 39.792 40.800 0.077 0.000 1.050 388 D HN 0.235 nan 8.370 nan 0.000 0.425 389 V N 0.705 120.657 119.914 0.063 0.000 2.843 389 V HA 0.254 4.430 4.120 0.093 0.000 0.305 389 V C 0.886 176.963 176.094 -0.028 0.000 1.065 389 V CA 0.334 62.630 62.300 -0.007 0.000 1.116 389 V CB 1.507 33.305 31.823 -0.041 0.000 0.968 389 V HN 0.387 nan 8.190 nan 0.000 0.487 390 Q N 1.850 121.630 119.800 -0.034 0.000 2.377 390 Q HA 0.404 4.800 4.340 0.093 0.000 0.271 390 Q C 0.108 176.100 176.000 -0.013 0.000 1.077 390 Q CA -0.652 55.144 55.803 -0.012 0.000 0.820 390 Q CB 1.389 30.127 28.738 0.000 0.000 1.347 390 Q HN 0.489 nan 8.270 nan 0.000 0.444 391 D N 2.600 123.014 120.400 0.023 0.000 2.191 391 D HA -0.180 4.516 4.640 0.093 0.000 0.195 391 D C 1.414 177.724 176.300 0.016 0.000 1.003 391 D CA 2.044 56.067 54.000 0.038 0.000 0.867 391 D CB -0.327 40.523 40.800 0.083 0.000 0.926 391 D HN 0.856 nan 8.370 nan 0.000 0.450 392 G N -0.459 108.345 108.800 0.007 0.000 2.650 392 G HA2 -0.018 3.998 3.960 0.093 0.000 0.214 392 G HA3 -0.018 3.998 3.960 0.093 0.000 0.214 392 G C 0.736 175.628 174.900 -0.014 0.000 1.136 392 G CA -0.205 44.895 45.100 0.000 0.000 0.789 392 G HN 0.175 nan 8.290 nan 0.000 0.536 393 M N 0.657 120.239 119.600 -0.030 0.000 2.248 393 M HA 0.119 4.655 4.480 0.093 0.000 0.337 393 M C 1.786 178.060 176.300 -0.044 0.000 1.121 393 M CA -0.016 55.253 55.300 -0.051 0.000 1.155 393 M CB 0.957 33.504 32.600 -0.088 0.000 1.514 393 M HN -0.076 nan 8.290 nan 0.000 0.452 394 T N 2.510 117.043 114.554 -0.035 0.000 2.788 394 T HA -0.088 4.318 4.350 0.093 0.000 0.268 394 T C 1.540 176.234 174.700 -0.010 0.000 1.044 394 T CA 1.499 63.601 62.100 0.003 0.000 1.139 394 T CB -0.406 68.484 68.868 0.037 0.000 0.867 394 T HN 0.764 nan 8.240 nan 0.000 0.454 395 I N -0.346 120.181 120.570 -0.070 0.000 3.010 395 I HA 0.125 4.351 4.170 0.093 0.000 0.271 395 I C 2.111 178.141 176.117 -0.144 0.000 1.293 395 I CA 0.891 62.110 61.300 -0.135 0.000 1.452 395 I CB -0.377 37.468 38.000 -0.258 0.000 1.082 395 I HN 0.078 nan 8.210 nan 0.000 0.484 396 A N 0.811 123.566 122.820 -0.108 0.000 2.348 396 A HA 0.237 4.613 4.320 0.093 0.000 0.224 396 A C 2.060 179.608 177.584 -0.060 0.000 1.227 396 A CA -0.017 51.963 52.037 -0.094 0.000 0.885 396 A CB -0.011 18.940 19.000 -0.082 0.000 0.933 396 A HN 0.423 nan 8.150 nan 0.000 0.506 397 K N -0.315 120.054 120.400 -0.052 0.000 2.436 397 K HA 0.168 4.544 4.320 0.093 0.000 0.198 397 K C -0.315 176.261 176.600 -0.039 0.000 1.174 397 K CA 0.265 56.536 56.287 -0.027 0.000 0.951 397 K CB 0.766 33.265 32.500 -0.002 0.000 1.040 397 K HN 0.417 nan 8.250 nan 0.000 0.536 398 E N 1.624 121.785 120.200 -0.064 0.000 2.195 398 E HA 0.141 4.547 4.350 0.093 0.000 0.271 398 E C -1.090 175.330 176.600 -0.301 0.000 0.923 398 E CA -0.573 55.770 56.400 -0.094 0.000 0.790 398 E CB 2.036 31.781 29.700 0.076 0.000 1.155 398 E HN -0.073 nan 8.360 nan 0.000 0.402 399 E N 2.725 122.726 120.200 -0.332 0.000 2.289 399 E HA 0.092 4.498 4.350 0.093 0.000 0.278 399 E C 0.221 176.385 176.600 -0.727 0.000 1.032 399 E CA -0.040 56.017 56.400 -0.571 0.000 0.854 399 E CB 0.553 29.840 29.700 -0.687 0.000 1.046 399 E HN 0.632 nan 8.360 nan 0.000 0.409 400 I N 1.177 121.298 120.570 -0.748 0.000 4.057 400 I HA 0.310 4.536 4.170 0.093 0.000 0.334 400 I C -0.281 175.746 176.117 -0.150 0.000 1.308 400 I CA -0.365 60.617 61.300 -0.531 0.000 1.125 400 I CB -0.149 37.460 38.000 -0.652 0.000 1.034 400 I HN 0.471 nan 8.210 nan 0.000 0.401 401 F N 2.460 122.377 119.950 -0.055 0.000 2.969 401 F HA -0.150 4.433 4.527 0.093 0.000 0.273 401 F C 0.760 176.573 175.800 0.021 0.000 0.986 401 F CA 0.493 58.501 58.000 0.013 0.000 0.926 401 F CB -1.715 37.345 39.000 0.101 0.000 0.887 401 F HN 0.470 nan 8.300 nan 0.000 0.816 402 G N -0.280 108.550 108.800 0.049 0.000 2.680 402 G HA2 0.702 4.718 3.960 0.093 0.000 0.290 402 G HA3 0.702 4.718 3.960 0.093 0.000 0.290 402 G C -2.888 171.995 174.900 -0.028 0.000 1.355 402 G CA -1.318 43.810 45.100 0.047 0.000 0.903 402 G HN -0.157 nan 8.290 nan 0.000 0.474 403 P HA 0.237 nan 4.420 nan 0.000 0.225 403 P C -0.593 176.721 177.300 0.023 0.000 1.768 403 P CA -0.083 63.056 63.100 0.063 0.000 0.943 403 P CB 0.206 32.089 31.700 0.305 0.000 1.936 404 V N 2.838 122.662 119.914 -0.150 0.000 2.409 404 V HA 0.341 4.517 4.120 0.093 0.000 0.290 404 V C 0.278 176.270 176.094 -0.171 0.000 1.017 404 V CA -0.648 61.611 62.300 -0.069 0.000 0.841 404 V CB 1.956 33.812 31.823 0.054 0.000 1.003 404 V HN 0.286 nan 8.190 nan 0.000 0.426 405 M N 4.124 123.629 119.600 -0.159 0.000 2.264 405 M HA 0.578 5.114 4.480 0.093 0.000 0.352 405 M C -0.808 175.510 176.300 0.030 0.000 1.173 405 M CA -0.324 54.884 55.300 -0.153 0.000 1.075 405 M CB 1.402 33.917 32.600 -0.141 0.000 1.621 405 M HN 0.613 nan 8.290 nan 0.000 0.457 406 Q N 5.079 124.875 119.800 -0.007 0.000 2.333 406 Q HA 0.568 4.964 4.340 0.093 0.000 0.265 406 Q C -1.282 174.714 176.000 -0.007 0.000 0.989 406 Q CA 0.037 55.856 55.803 0.026 0.000 0.842 406 Q CB 1.767 30.470 28.738 -0.059 0.000 1.262 406 Q HN 0.705 nan 8.270 nan 0.000 0.451 407 I N 4.182 124.789 120.570 0.061 0.000 2.355 407 I HA 0.367 4.593 4.170 0.093 0.000 0.288 407 I C -0.930 175.256 176.117 0.114 0.000 0.999 407 I CA -0.836 60.514 61.300 0.083 0.000 1.163 407 I CB 0.823 38.905 38.000 0.138 0.000 1.316 407 I HN 0.331 nan 8.210 nan 0.000 0.454 408 L N 6.597 127.820 121.223 0.000 0.000 2.330 408 L HA 0.527 4.923 4.340 0.093 0.000 0.271 408 L C -0.067 176.943 176.870 0.235 0.000 1.013 408 L CA -0.485 54.356 54.840 0.002 0.000 0.816 408 L CB 1.387 43.221 42.059 -0.376 0.000 1.287 408 L HN 0.448 nan 8.230 nan 0.000 0.435 409 K N 1.882 122.386 120.400 0.174 0.000 2.138 409 K HA 0.706 5.082 4.320 0.093 0.000 0.263 409 K C -1.418 175.353 176.600 0.286 0.000 0.965 409 K CA -0.476 55.889 56.287 0.130 0.000 0.868 409 K CB 1.216 33.513 32.500 -0.337 0.000 1.083 409 K HN 0.532 nan 8.250 nan 0.000 0.443 410 F N 0.805 120.830 119.950 0.124 0.000 2.643 410 F HA 0.482 5.066 4.527 0.094 0.000 0.314 410 F C -0.017 175.818 175.800 0.059 0.000 1.096 410 F CA -0.886 57.181 58.000 0.112 0.000 0.953 410 F CB 1.540 40.637 39.000 0.161 0.000 1.345 410 F HN 0.435 nan 8.300 nan 0.000 0.468 411 K N -0.158 120.306 120.400 0.106 0.000 2.225 411 K HA 0.195 4.571 4.320 0.093 0.000 0.204 411 K C 0.278 176.913 176.600 0.059 0.000 1.047 411 K CA 1.017 57.284 56.287 -0.033 0.000 0.970 411 K CB 0.344 32.852 32.500 0.012 0.000 0.939 411 K HN 0.828 nan 8.250 nan 0.000 0.472 412 T N -2.175 112.521 114.554 0.237 0.000 2.942 412 T HA 0.336 4.742 4.350 0.093 0.000 0.289 412 T C 0.990 175.864 174.700 0.290 0.000 1.044 412 T CA -0.832 61.392 62.100 0.207 0.000 1.023 412 T CB 1.737 70.661 68.868 0.094 0.000 1.123 412 T HN 0.072 nan 8.240 nan 0.000 0.512 413 I N 0.392 121.062 120.570 0.166 0.000 2.394 413 I HA -0.077 4.149 4.170 0.093 0.000 0.251 413 I C 2.107 178.268 176.117 0.074 0.000 1.136 413 I CA 1.408 62.765 61.300 0.095 0.000 1.425 413 I CB -0.009 37.981 38.000 -0.016 0.000 1.079 413 I HN 0.775 nan 8.210 nan 0.000 0.425 414 E N 0.533 120.765 120.200 0.053 0.000 2.106 414 E HA -0.265 4.141 4.350 0.093 0.000 0.192 414 E C 1.964 178.593 176.600 0.049 0.000 0.984 414 E CA 1.217 57.675 56.400 0.096 0.000 0.806 414 E CB -0.177 29.559 29.700 0.061 0.000 0.750 414 E HN 0.515 nan 8.360 nan 0.000 0.458 415 E N 0.526 120.751 120.200 0.041 0.000 2.028 415 E HA -0.167 4.239 4.350 0.093 0.000 0.191 415 E C 2.115 178.662 176.600 -0.087 0.000 0.988 415 E CA 1.088 57.501 56.400 0.021 0.000 0.799 415 E CB -0.049 29.709 29.700 0.096 0.000 0.755 415 E HN 0.156 nan 8.360 nan 0.000 0.447 416 V N 0.592 120.384 119.914 -0.203 0.000 2.407 416 V HA -0.212 3.964 4.120 0.093 0.000 0.248 416 V C 2.394 178.193 176.094 -0.492 0.000 1.055 416 V CA 1.414 63.365 62.300 -0.581 0.000 1.049 416 V CB -0.044 31.064 31.823 -1.191 0.000 0.662 416 V HN 0.217 nan 8.190 nan 0.000 0.455 417 V N 0.591 120.355 119.914 -0.251 0.000 2.255 417 V HA -0.219 3.957 4.120 0.093 0.000 0.247 417 V C 2.660 178.649 176.094 -0.176 0.000 1.051 417 V CA 2.382 64.573 62.300 -0.182 0.000 1.018 417 V CB -1.442 30.341 31.823 -0.066 0.000 0.641 417 V HN 0.633 nan 8.190 nan 0.000 0.445 418 G N -0.622 108.103 108.800 -0.124 0.000 2.422 418 G HA2 -0.228 3.788 3.960 0.093 0.000 0.218 418 G HA3 -0.228 3.788 3.960 0.093 0.000 0.218 418 G C 1.743 176.583 174.900 -0.099 0.000 1.146 418 G CA 0.717 45.764 45.100 -0.088 0.000 0.769 418 G HN 0.463 nan 8.290 nan 0.000 0.547 419 R N 0.395 120.802 120.500 -0.155 0.000 2.073 419 R HA 0.150 4.546 4.340 0.093 0.000 0.229 419 R C 3.024 179.240 176.300 -0.140 0.000 1.120 419 R CA 0.999 57.032 56.100 -0.111 0.000 0.967 419 R CB -0.334 29.911 30.300 -0.091 0.000 0.862 419 R HN 0.323 nan 8.270 nan 0.000 0.436 420 A N 1.602 124.193 122.820 -0.381 0.000 1.933 420 A HA -0.158 4.218 4.320 0.093 0.000 0.218 420 A C 1.675 179.209 177.584 -0.084 0.000 1.175 420 A CA 1.464 53.346 52.037 -0.259 0.000 0.628 420 A CB -0.359 18.416 19.000 -0.375 0.000 0.814 420 A HN 0.218 nan 8.150 nan 0.000 0.444 421 N N 0.165 118.803 118.700 -0.102 0.000 2.354 421 N HA -0.081 4.715 4.740 0.093 0.000 0.179 421 N C 0.616 176.106 175.510 -0.033 0.000 1.021 421 N CA 0.368 53.379 53.050 -0.065 0.000 0.887 421 N CB -0.666 37.773 38.487 -0.081 0.000 0.974 421 N HN 0.635 nan 8.380 nan 0.000 0.437 422 N N 1.139 119.827 118.700 -0.020 0.000 2.744 422 N HA 0.003 4.799 4.740 0.093 0.000 0.290 422 N C -0.758 174.763 175.510 0.018 0.000 1.206 422 N CA 0.015 53.066 53.050 0.000 0.000 1.119 422 N CB 0.115 38.608 38.487 0.010 0.000 1.449 422 N HN 0.018 nan 8.380 nan 0.000 0.514 427 L N 0.612 121.811 121.223 -0.040 0.000 2.168 427 L HA 0.818 5.214 4.340 0.093 0.000 0.203 427 L C 0.995 177.798 176.870 -0.111 0.000 1.078 427 L CA 1.888 56.666 54.840 -0.102 0.000 0.780 427 L CB 0.104 42.170 42.059 0.011 0.000 0.939 427 L HN 0.492 nan 8.230 nan 0.000 0.451 428 A N -1.698 121.115 122.820 -0.011 0.000 2.602 428 A HA 0.906 5.282 4.320 0.093 0.000 0.290 428 A C -1.422 176.154 177.584 -0.012 0.000 1.114 428 A CA -0.094 51.881 52.037 -0.103 0.000 0.683 428 A CB 0.906 19.901 19.000 -0.009 0.000 1.281 428 A HN 0.509 nan 8.150 nan 0.000 0.416 429 A N -1.104 121.668 122.820 -0.080 0.000 2.586 429 A HA 1.011 5.387 4.320 0.093 0.000 0.291 429 A C -0.689 176.975 177.584 0.134 0.000 1.062 429 A CA 0.111 52.203 52.037 0.091 0.000 0.666 429 A CB 0.559 19.568 19.000 0.015 0.000 1.281 429 A HN 2.702 nan 8.150 nan 0.000 0.421 430 A N -0.366 122.643 122.820 0.316 0.000 2.587 430 A HA 0.816 5.192 4.320 0.093 0.000 0.293 430 A C -1.529 176.257 177.584 0.338 0.000 1.087 430 A CA -0.472 51.796 52.037 0.386 0.000 0.692 430 A CB 1.529 20.981 19.000 0.754 0.000 1.291 430 A HN 1.824 nan 8.150 nan 0.000 0.407 431 V N 0.783 120.845 119.914 0.247 0.000 2.686 431 V HA 0.573 4.749 4.120 0.093 0.000 0.306 431 V C -1.585 174.599 176.094 0.149 0.000 1.065 431 V CA -0.290 62.146 62.300 0.227 0.000 0.894 431 V CB 1.555 33.446 31.823 0.112 0.000 1.004 431 V HN 0.710 nan 8.190 nan 0.000 0.424 432 F N 2.612 122.675 119.950 0.189 0.000 2.402 432 F HA 0.791 5.374 4.527 0.095 0.000 0.355 432 F C 0.364 176.270 175.800 0.176 0.000 1.123 432 F CA -0.183 57.941 58.000 0.206 0.000 1.021 432 F CB 2.062 41.193 39.000 0.217 0.000 1.160 432 F HN 0.537 nan 8.300 nan 0.000 0.451 433 T N 2.031 116.721 114.554 0.227 0.000 2.775 433 T HA 0.279 4.685 4.350 0.093 0.000 0.320 433 T C 0.006 174.780 174.700 0.124 0.000 1.597 433 T CA -0.669 61.538 62.100 0.177 0.000 1.022 433 T CB 1.509 70.463 68.868 0.143 0.000 1.485 433 T HN 0.652 nan 8.240 nan 0.000 0.494 434 K N 0.540 121.003 120.400 0.105 0.000 2.353 434 K HA 0.200 4.576 4.320 0.093 0.000 0.195 434 K C -0.316 176.316 176.600 0.053 0.000 1.031 434 K CA -0.069 56.261 56.287 0.072 0.000 1.079 434 K CB 0.332 32.874 32.500 0.069 0.000 0.857 434 K HN 0.493 nan 8.250 nan 0.000 0.535 435 D N 0.930 121.365 120.400 0.058 0.000 2.295 435 D HA 0.031 4.727 4.640 0.093 0.000 0.248 435 D C 0.857 177.182 176.300 0.043 0.000 1.154 435 D CA -0.282 53.745 54.000 0.045 0.000 0.857 435 D CB 1.147 41.974 40.800 0.045 0.000 1.117 435 D HN -0.149 nan 8.370 nan 0.000 0.468 436 L N 4.125 125.367 121.223 0.033 0.000 1.989 436 L HA -0.140 4.256 4.340 0.093 0.000 0.211 436 L C 1.265 178.159 176.870 0.040 0.000 1.071 436 L CA 1.981 56.839 54.840 0.031 0.000 0.749 436 L CB -0.393 41.679 42.059 0.023 0.000 0.890 436 L HN 0.498 nan 8.230 nan 0.000 0.431 437 D N -0.340 120.083 120.400 0.039 0.000 2.117 437 D HA -0.176 4.520 4.640 0.093 0.000 0.197 437 D C 2.209 178.558 176.300 0.081 0.000 0.987 437 D CA 1.363 55.394 54.000 0.051 0.000 0.829 437 D CB -0.067 40.750 40.800 0.028 0.000 0.961 437 D HN 0.405 nan 8.370 nan 0.000 0.460 438 K N 0.412 120.850 120.400 0.063 0.000 2.057 438 K HA -0.020 4.356 4.320 0.093 0.000 0.206 438 K C 2.120 178.796 176.600 0.127 0.000 1.050 438 K CA 1.099 57.438 56.287 0.087 0.000 0.935 438 K CB -0.070 32.471 32.500 0.068 0.000 0.715 438 K HN 0.029 nan 8.250 nan 0.000 0.439 439 A N 2.020 124.893 122.820 0.088 0.000 1.877 439 A HA -0.182 4.194 4.320 0.093 0.000 0.216 439 A C 1.830 179.450 177.584 0.061 0.000 1.186 439 A CA 1.600 53.678 52.037 0.067 0.000 0.620 439 A CB -0.443 18.581 19.000 0.041 0.000 0.822 439 A HN 0.226 nan 8.150 nan 0.000 0.443 440 N N -1.606 117.134 118.700 0.066 0.000 2.216 440 N HA -0.137 4.659 4.740 0.093 0.000 0.183 440 N C 1.589 177.136 175.510 0.063 0.000 1.017 440 N CA 1.524 54.603 53.050 0.048 0.000 0.861 440 N CB -0.540 37.973 38.487 0.043 0.000 0.986 440 N HN 0.675 nan 8.380 nan 0.000 0.428 441 Y N 1.738 122.031 120.300 -0.012 0.000 2.114 441 Y HA -0.097 4.510 4.550 0.094 0.000 0.284 441 Y C 2.242 178.124 175.900 -0.030 0.000 1.143 441 Y CA 1.462 59.551 58.100 -0.017 0.000 1.135 441 Y CB -0.445 38.009 38.460 -0.009 0.000 0.980 441 Y HN -0.057 nan 8.280 nan 0.000 0.499 442 L N -0.271 121.018 121.223 0.111 0.000 2.093 442 L HA -0.189 4.207 4.340 0.093 0.000 0.208 442 L C 2.745 179.566 176.870 -0.082 0.000 1.085 442 L CA 1.509 56.345 54.840 -0.007 0.000 0.755 442 L CB -0.756 41.350 42.059 0.079 0.000 0.904 442 L HN 0.396 nan 8.230 nan 0.000 0.435 443 S N -0.973 114.695 115.700 -0.053 0.000 2.423 443 S HA -0.216 4.310 4.470 0.093 0.000 0.231 443 S C 1.809 176.341 174.600 -0.113 0.000 1.014 443 S CA 0.902 59.054 58.200 -0.080 0.000 0.965 443 S CB -0.220 62.944 63.200 -0.059 0.000 0.785 443 S HN 0.484 nan 8.310 nan 0.000 0.495 444 Q N 0.982 120.704 119.800 -0.129 0.000 2.062 444 Q HA 0.238 4.634 4.340 0.093 0.000 0.196 444 Q C 2.597 178.482 176.000 -0.192 0.000 0.967 444 Q CA 1.243 56.957 55.803 -0.148 0.000 0.832 444 Q CB -0.417 28.231 28.738 -0.148 0.000 0.899 444 Q HN 0.735 nan 8.270 nan 0.000 0.442 445 A N 0.645 123.299 122.820 -0.277 0.000 2.014 445 A HA 0.021 4.397 4.320 0.093 0.000 0.218 445 A C 0.936 178.398 177.584 -0.204 0.000 1.163 445 A CA 0.260 52.120 52.037 -0.296 0.000 0.652 445 A CB -0.336 18.366 19.000 -0.497 0.000 0.808 445 A HN 0.217 nan 8.150 nan 0.000 0.449 446 L N 1.105 122.224 121.223 -0.174 0.000 2.477 446 L HA 0.059 4.455 4.340 0.093 0.000 0.272 446 L C 0.033 176.826 176.870 -0.129 0.000 1.157 446 L CA -0.104 54.653 54.840 -0.138 0.000 0.889 446 L CB 0.537 42.525 42.059 -0.117 0.000 1.158 446 L HN 0.392 nan 8.230 nan 0.000 0.473 447 Q N 3.924 123.656 119.800 -0.113 0.000 2.678 447 Q HA 0.534 4.930 4.340 0.093 0.000 0.222 447 Q C -0.396 175.542 176.000 -0.104 0.000 1.281 447 Q CA -0.265 55.476 55.803 -0.105 0.000 0.994 447 Q CB 0.900 29.585 28.738 -0.087 0.000 1.452 447 Q HN 0.702 nan 8.270 nan 0.000 0.570 448 A N 0.203 122.946 122.820 -0.130 0.000 2.572 448 A HA 0.683 5.059 4.320 0.093 0.000 0.295 448 A C 0.786 178.252 177.584 -0.196 0.000 1.072 448 A CA -0.426 51.521 52.037 -0.149 0.000 0.691 448 A CB 1.189 20.099 19.000 -0.150 0.000 1.291 448 A HN 0.578 nan 8.150 nan 0.000 0.404 449 G N -0.201 108.460 108.800 -0.231 0.000 2.448 449 G HA2 0.318 4.334 3.960 0.093 0.000 0.218 449 G HA3 0.318 4.334 3.960 0.093 0.000 0.218 449 G C 0.454 175.168 174.900 -0.311 0.000 1.135 449 G CA 1.581 46.516 45.100 -0.275 0.000 0.784 449 G HN 0.826 nan 8.290 nan 0.000 0.543 450 T N -0.104 114.225 114.554 -0.375 0.000 2.879 450 T HA 0.512 4.918 4.350 0.093 0.000 0.290 450 T C -1.117 173.172 174.700 -0.685 0.000 0.993 450 T CA -0.387 61.389 62.100 -0.540 0.000 0.975 450 T CB 2.675 71.145 68.868 -0.664 0.000 0.981 450 T HN -0.100 nan 8.240 nan 0.000 0.439 451 V N 3.800 123.359 119.914 -0.593 0.000 2.444 451 V HA 0.481 4.657 4.120 0.093 0.000 0.294 451 V C -0.740 175.087 176.094 -0.445 0.000 1.022 451 V CA -1.011 61.021 62.300 -0.446 0.000 0.850 451 V CB 1.442 33.127 31.823 -0.229 0.000 0.992 451 V HN 0.764 nan 8.190 nan 0.000 0.426 452 W N 3.361 124.576 121.300 -0.141 0.000 2.438 452 W HA 0.666 5.383 4.660 0.094 0.000 0.324 452 W C -0.599 175.838 176.519 -0.136 0.000 1.119 452 W CA -0.761 56.489 57.345 -0.158 0.000 1.221 452 W CB 1.911 31.239 29.460 -0.221 0.000 1.253 452 W HN 0.257 nan 8.180 nan 0.000 0.555 453 V N 4.607 124.557 119.914 0.059 0.000 2.378 453 V HA 0.130 4.306 4.120 0.093 0.000 0.288 453 V C 0.170 176.145 176.094 -0.197 0.000 1.016 453 V CA -0.911 61.344 62.300 -0.075 0.000 0.840 453 V CB 1.133 32.936 31.823 -0.034 0.000 0.994 453 V HN 0.666 nan 8.190 nan 0.000 0.431 454 N N 2.244 120.590 118.700 -0.589 0.000 2.725 454 N HA -0.179 4.617 4.740 0.093 0.000 0.249 454 N C -0.255 175.120 175.510 -0.225 0.000 1.103 454 N CA 1.300 53.928 53.050 -0.704 0.000 0.707 454 N CB -1.096 37.334 38.487 -0.095 0.000 1.043 454 N HN 1.034 nan 8.380 nan 0.000 0.553 455 C N -4.188 114.922 119.300 -0.318 0.000 3.284 455 C HA 0.809 5.325 4.460 0.093 0.000 0.348 455 C C -1.128 173.950 174.990 0.148 0.000 1.448 455 C CA -1.332 57.759 59.018 0.121 0.000 1.223 455 C CB 1.804 29.589 27.740 0.076 0.000 1.588 455 C HN 0.276 nan 8.230 nan 0.000 0.451 456 Y N -0.070 120.065 120.300 -0.276 0.000 2.565 456 Y HA 0.453 5.061 4.550 0.096 0.000 0.330 456 Y C -0.394 174.880 175.900 -1.044 0.000 1.150 456 Y CA 0.393 58.121 58.100 -0.621 0.000 1.055 456 Y CB 1.304 39.737 38.460 -0.045 0.000 1.337 456 Y HN 1.026 nan 8.280 nan 0.000 0.457 457 D N 2.008 121.104 120.400 -2.173 0.000 2.772 457 D HA -0.136 4.560 4.640 0.093 0.000 0.233 457 D C -0.965 174.766 176.300 -0.947 0.000 1.143 457 D CA 0.970 54.211 54.000 -1.265 0.000 0.700 457 D CB -0.996 39.749 40.800 -0.091 0.000 1.076 457 D HN 0.156 nan 8.370 nan 0.000 0.430 458 V N 1.358 120.518 119.914 -1.257 0.000 2.353 458 V HA 0.367 4.543 4.120 0.093 0.000 0.264 458 V C 0.464 176.394 176.094 -0.273 0.000 1.049 458 V CA -0.215 61.799 62.300 -0.477 0.000 0.896 458 V CB 0.154 31.802 31.823 -0.291 0.000 1.025 458 V HN -0.012 nan 8.190 nan 0.000 0.475 459 F N 2.281 122.252 119.950 0.034 0.000 2.538 459 F HA 0.861 5.442 4.527 0.091 0.000 0.325 459 F C 0.770 176.569 175.800 -0.001 0.000 1.066 459 F CA -0.613 57.420 58.000 0.055 0.000 0.946 459 F CB 2.187 41.204 39.000 0.028 0.000 1.199 459 F HN 0.512 nan 8.300 nan 0.000 0.473 460 G N -0.331 108.556 108.800 0.144 0.000 2.571 460 G HA2 0.525 4.541 3.960 0.093 0.000 0.304 460 G HA3 0.525 4.541 3.960 0.093 0.000 0.304 460 G C 0.022 174.836 174.900 -0.143 0.000 1.314 460 G CA -0.413 44.687 45.100 -0.000 0.000 0.975 460 G HN 0.871 nan 8.290 nan 0.000 0.485 461 A N 0.732 123.393 122.820 -0.266 0.000 2.070 461 A HA -0.056 4.320 4.320 0.093 0.000 0.220 461 A C 2.170 179.137 177.584 -1.029 0.000 1.159 461 A CA 1.957 53.673 52.037 -0.534 0.000 0.656 461 A CB -0.147 18.565 19.000 -0.480 0.000 0.800 461 A HN 0.622 nan 8.150 nan 0.000 0.453 462 Q N -0.411 118.897 119.800 -0.821 0.000 2.354 462 Q HA 0.136 4.532 4.340 0.093 0.000 0.203 462 Q C 0.261 176.184 176.000 -0.129 0.000 0.933 462 Q CA 0.590 56.061 55.803 -0.553 0.000 0.901 462 Q CB -0.544 28.102 28.738 -0.154 0.000 1.007 462 Q HN 0.366 nan 8.270 nan 0.000 0.495 463 S N 3.392 119.033 115.700 -0.099 0.000 2.499 463 S HA 0.449 4.975 4.470 0.093 0.000 0.279 463 S C -2.405 172.194 174.600 -0.002 0.000 1.219 463 S CA -1.173 57.026 58.200 -0.003 0.000 1.062 463 S CB 1.312 64.523 63.200 0.018 0.000 0.978 463 S HN 0.100 nan 8.310 nan 0.000 0.489 464 P HA 0.299 nan 4.420 nan 0.000 0.272 464 P C -1.017 176.305 177.300 0.037 0.000 1.223 464 P CA -0.231 62.842 63.100 -0.044 0.000 0.784 464 P CB 0.295 31.816 31.700 -0.297 0.000 0.923 465 F N 1.647 121.521 119.950 -0.127 0.000 2.585 465 F HA 0.694 5.275 4.527 0.091 0.000 0.319 465 F C -0.327 175.453 175.800 -0.034 0.000 1.165 465 F CA 0.090 58.063 58.000 -0.045 0.000 0.949 465 F CB 1.584 40.622 39.000 0.063 0.000 1.218 465 F HN 0.536 nan 8.300 nan 0.000 0.453 466 G N 2.390 110.742 108.800 -0.746 0.000 2.523 466 G HA2 0.505 4.521 3.960 0.093 0.000 0.291 466 G HA3 0.505 4.521 3.960 0.093 0.000 0.291 466 G C -1.228 173.375 174.900 -0.495 0.000 1.450 466 G CA -0.208 44.562 45.100 -0.550 0.000 0.790 466 G HN 0.988 nan 8.290 nan 0.000 0.496 476 E N 1.915 122.129 120.200 0.024 0.000 2.263 476 E HA 0.651 5.057 4.350 0.093 0.000 0.264 476 E C -0.116 176.449 176.600 -0.059 0.000 0.923 476 E CA -1.023 55.383 56.400 0.011 0.000 0.802 476 E CB 1.956 31.668 29.700 0.020 0.000 1.228 476 E HN 0.429 nan 8.360 nan 0.000 0.417 477 L N -0.214 120.969 121.223 -0.067 0.000 0.587 477 L HA -0.301 4.095 4.340 0.093 0.000 0.356 477 L C 0.700 177.634 176.870 0.107 0.000 0.981 477 L CA 0.956 55.771 54.840 -0.042 0.000 1.223 477 L CB -1.256 40.587 42.059 -0.359 0.000 0.020 477 L HN 1.031 nan 8.230 nan 0.000 0.091 478 G N 0.034 108.859 108.800 0.041 0.000 2.749 478 G HA2 -0.299 3.717 3.960 0.093 0.000 0.242 478 G HA3 -0.299 3.717 3.960 0.093 0.000 0.242 478 G C 0.413 175.468 174.900 0.257 0.000 1.364 478 G CA 0.867 46.100 45.100 0.222 0.000 0.888 478 G HN 1.150 nan 8.290 nan 0.000 0.566 479 E N -1.033 119.277 120.200 0.184 0.000 2.153 479 E HA -0.133 4.273 4.350 0.093 0.000 0.194 479 E C 2.132 178.509 176.600 -0.372 0.000 0.988 479 E CA 1.809 57.994 56.400 -0.358 0.000 0.811 479 E CB -0.163 29.384 29.700 -0.254 0.000 0.746 479 E HN 0.628 nan 8.360 nan 0.000 0.466 480 Y N -0.203 120.036 120.300 -0.102 0.000 2.256 480 Y HA -0.098 4.532 4.550 0.132 0.000 0.288 480 Y C 2.434 178.283 175.900 -0.085 0.000 1.155 480 Y CA 1.145 59.197 58.100 -0.081 0.000 1.203 480 Y CB -0.672 37.766 38.460 -0.036 0.000 0.980 480 Y HN 0.163 nan 8.280 nan 0.000 0.530 481 G N -0.210 108.658 108.800 0.114 0.000 2.470 481 G HA2 -0.166 3.850 3.960 0.093 0.000 0.220 481 G HA3 -0.166 3.850 3.960 0.093 0.000 0.220 481 G C 1.515 176.442 174.900 0.046 0.000 1.121 481 G CA 0.766 45.930 45.100 0.106 0.000 0.766 481 G HN 0.391 nan 8.290 nan 0.000 0.553 482 L N -0.444 120.673 121.223 -0.176 0.000 2.179 482 L HA -0.015 4.381 4.340 0.093 0.000 0.208 482 L C 3.001 179.736 176.870 -0.224 0.000 1.096 482 L CA 0.582 55.214 54.840 -0.347 0.000 0.779 482 L CB -0.454 40.981 42.059 -1.041 0.000 0.922 482 L HN 0.243 nan 8.230 nan 0.000 0.443 483 Q N 0.560 120.258 119.800 -0.171 0.000 2.112 483 Q HA -0.216 4.180 4.340 0.093 0.000 0.206 483 Q C 2.371 178.333 176.000 -0.064 0.000 0.987 483 Q CA 1.807 57.575 55.803 -0.057 0.000 0.858 483 Q CB -0.352 28.367 28.738 -0.031 0.000 0.905 483 Q HN 0.566 nan 8.270 nan 0.000 0.420 484 A N -0.351 122.409 122.820 -0.100 0.000 2.119 484 A HA -0.099 4.277 4.320 0.093 0.000 0.217 484 A C 0.947 178.292 177.584 -0.399 0.000 1.153 484 A CA 0.723 52.618 52.037 -0.236 0.000 0.692 484 A CB -0.254 18.567 19.000 -0.299 0.000 0.799 484 A HN 0.402 nan 8.150 nan 0.000 0.458 485 Y N -0.422 119.843 120.300 -0.057 0.000 2.524 485 Y HA 0.233 4.837 4.550 0.089 0.000 0.266 485 Y C 0.370 176.274 175.900 0.007 0.000 1.180 485 Y CA 0.211 58.289 58.100 -0.037 0.000 1.244 485 Y CB 0.570 38.994 38.460 -0.060 0.000 1.125 485 Y HN 0.087 nan 8.280 nan 0.000 0.524 486 T N 0.180 114.780 114.554 0.077 0.000 2.909 486 T HA 0.392 4.798 4.350 0.093 0.000 0.299 486 T C -0.807 173.911 174.700 0.029 0.000 1.073 486 T CA -0.965 61.196 62.100 0.101 0.000 0.999 486 T CB 1.923 70.901 68.868 0.183 0.000 1.098 486 T HN -0.108 nan 8.240 nan 0.000 0.477 487 K N 1.503 121.937 120.400 0.056 0.000 2.164 487 K HA 0.697 5.073 4.320 0.093 0.000 0.258 487 K C -0.972 175.655 176.600 0.046 0.000 0.951 487 K CA -0.772 55.536 56.287 0.034 0.000 0.844 487 K CB 1.908 34.444 32.500 0.058 0.000 1.099 487 K HN 0.250 nan 8.250 nan 0.000 0.435 488 V N 3.445 123.373 119.914 0.023 0.000 2.383 488 V HA 0.231 4.407 4.120 0.093 0.000 0.275 488 V C -0.140 175.978 176.094 0.040 0.000 1.036 488 V CA -0.608 61.733 62.300 0.067 0.000 0.889 488 V CB 1.015 32.861 31.823 0.037 0.000 0.985 488 V HN 0.645 nan 8.190 nan 0.000 0.459 489 K N 3.298 123.724 120.400 0.043 0.000 2.206 489 K HA 0.552 4.928 4.320 0.093 0.000 0.264 489 K C -0.605 175.949 176.600 -0.076 0.000 0.967 489 K CA -0.335 55.944 56.287 -0.014 0.000 0.844 489 K CB 1.464 33.961 32.500 -0.005 0.000 1.099 489 K HN 0.675 nan 8.250 nan 0.000 0.441 490 T N 3.106 117.585 114.554 -0.125 0.000 2.767 490 T HA 0.323 4.730 4.350 0.093 0.000 0.284 490 T C -0.874 173.636 174.700 -0.317 0.000 0.973 490 T CA -0.575 61.395 62.100 -0.217 0.000 0.996 490 T CB 1.247 70.016 68.868 -0.165 0.000 0.927 490 T HN 0.312 nan 8.240 nan 0.000 0.456 491 V N 3.866 123.428 119.914 -0.586 0.000 2.409 491 V HA 0.494 4.670 4.120 0.093 0.000 0.291 491 V C 0.064 175.780 176.094 -0.629 0.000 1.020 491 V CA -0.700 61.219 62.300 -0.634 0.000 0.848 491 V CB 1.872 33.158 31.823 -0.895 0.000 0.990 491 V HN 0.946 nan 8.190 nan 0.000 0.430 492 T N 4.579 118.937 114.554 -0.327 0.000 2.833 492 T HA 0.522 4.928 4.350 0.093 0.000 0.297 492 T C -0.395 174.285 174.700 -0.032 0.000 1.015 492 T CA -0.319 61.661 62.100 -0.201 0.000 0.963 492 T CB 1.360 70.106 68.868 -0.204 0.000 0.955 492 T HN 0.338 nan 8.240 nan 0.000 0.449 493 V N 4.195 124.164 119.914 0.092 0.000 2.435 493 V HA 0.439 4.615 4.120 0.093 0.000 0.290 493 V C 0.492 176.782 176.094 0.327 0.000 1.030 493 V CA -1.118 61.307 62.300 0.209 0.000 0.881 493 V CB 1.613 33.594 31.823 0.264 0.000 0.983 493 V HN 0.726 nan 8.190 nan 0.000 0.445 494 K N 4.287 124.861 120.400 0.291 0.000 2.368 494 K HA 0.479 4.855 4.320 0.093 0.000 0.282 494 K C -0.604 176.030 176.600 0.057 0.000 1.035 494 K CA -0.174 56.220 56.287 0.177 0.000 0.973 494 K CB 1.043 33.623 32.500 0.134 0.000 0.957 494 K HN 0.673 nan 8.250 nan 0.000 0.474 495 V N 1.314 121.193 119.914 -0.057 0.000 3.040 495 V HA 0.546 4.722 4.120 0.093 0.000 0.312 495 V C -2.572 173.468 176.094 -0.090 0.000 1.115 495 V CA -2.338 59.944 62.300 -0.030 0.000 0.998 495 V CB 1.090 32.925 31.823 0.019 0.000 1.042 495 V HN 0.723 nan 8.190 nan 0.000 0.433 496 P HA 0.056 nan 4.420 nan 0.000 0.278 496 P C -0.420 176.833 177.300 -0.080 0.000 1.268 496 P CA -0.181 62.880 63.100 -0.065 0.000 0.813 496 P CB 0.139 31.812 31.700 -0.046 0.000 1.180 497 Q N 0.614 120.374 119.800 -0.068 0.000 2.320 497 Q HA -0.107 4.290 4.340 0.093 0.000 0.311 497 Q C 0.117 176.082 176.000 -0.058 0.000 1.083 497 Q CA 0.603 56.367 55.803 -0.066 0.000 1.001 497 Q CB 0.061 28.770 28.738 -0.048 0.000 1.074 497 Q HN 0.119 nan 8.270 nan 0.000 0.379 498 K N 4.391 124.756 120.400 -0.059 0.000 2.249 498 K HA 0.160 4.536 4.320 0.093 0.000 0.280 498 K C -0.811 175.776 176.600 -0.022 0.000 1.033 498 K CA -0.292 55.974 56.287 -0.034 0.000 0.946 498 K CB 0.661 33.150 32.500 -0.017 0.000 1.005 498 K HN 0.624 nan 8.250 nan 0.000 0.469 499 N N 1.190 119.878 118.700 -0.019 0.000 2.242 499 N HA 0.123 4.919 4.740 0.093 0.000 0.292 499 N C -0.864 174.641 175.510 -0.007 0.000 1.125 499 N CA -0.477 52.565 53.050 -0.014 0.000 0.783 499 N CB 2.079 40.553 38.487 -0.021 0.000 1.558 499 N HN 0.777 nan 8.380 nan 0.000 0.472 500 S N 0.000 115.699 115.700 -0.001 0.000 2.498 500 S HA 0.000 4.526 4.470 0.093 0.000 0.327 500 S CA 0.000 58.202 58.200 0.003 0.000 1.107 500 S CB 0.000 63.204 63.200 0.006 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517