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 1o69_1_B DATA FIRST_RESID 12 DATA SEQUENCE GNELKYIEEV FKSXXXXXXG EFVNRFEQSV KDYSKSENAL ALNSATAALH DATA SEQUENCE LALRVAGVKQ DDIVLASSFT FIASVAPICY LKAKPVFIDC DETYNIDVDL DATA SEQUENCE LKLAIKECEK KPKALILTHL YGNAAKMDEI VEICKENDIV LIEDAAEALG DATA SEQUENCE SFYKNKALGT FGEFGVYSYN GNKIITTSGG GMLIGKNKEK IEKARFYSTQ DATA SEQUENCE ARENCLHYEH LDYGYNYRLS NVLGAIGVAQ MEVLEQRVLK KREIYEWYKE DATA SEQUENCE FLGEYFSFLD ELENSRSNRW LSTALINFDK NELNACQKDI NISQKNITLH DATA SEQUENCE PKISKLIEDL KNKQIETRPL WKAMHTQEVF KGAKAYLNGN SELFFQKGIC DATA SEQUENCE LPSGTAMSKD DVYEISKLIL KSIK 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.798 174.900 -0.169 0.000 0.946 12 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 13 N N 1.029 119.574 118.700 -0.258 0.000 2.398 13 N HA 0.115 4.855 4.740 -0.000 0.000 0.188 13 N C 1.640 176.813 175.510 -0.562 0.000 1.122 13 N CA 0.455 53.177 53.050 -0.547 0.000 0.866 13 N CB 0.425 38.328 38.487 -0.974 0.000 0.970 13 N HN 0.444 nan 8.380 nan 0.000 0.462 14 E N 0.790 120.820 120.200 -0.284 0.000 2.049 14 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 14 E C 1.800 178.264 176.600 -0.226 0.000 1.007 14 E CA 1.021 57.302 56.400 -0.200 0.000 0.809 14 E CB -0.184 29.438 29.700 -0.129 0.000 0.749 14 E HN 0.284 nan 8.360 nan 0.000 0.450 15 L N 0.541 121.642 121.223 -0.204 0.000 2.093 15 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 15 L C 2.508 179.256 176.870 -0.204 0.000 1.085 15 L CA 1.137 55.864 54.840 -0.187 0.000 0.755 15 L CB -0.324 41.657 42.059 -0.130 0.000 0.904 15 L HN 0.108 nan 8.230 nan 0.000 0.435 16 K N 0.018 120.279 120.400 -0.231 0.000 2.032 16 K HA -0.233 4.086 4.320 -0.000 0.000 0.209 16 K C 2.129 178.656 176.600 -0.121 0.000 1.048 16 K CA 1.834 58.007 56.287 -0.189 0.000 0.927 16 K CB -0.357 31.986 32.500 -0.261 0.000 0.712 16 K HN 0.313 nan 8.250 nan 0.000 0.441 17 Y N 0.392 120.543 120.300 -0.249 0.000 2.293 17 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 17 Y C 2.298 177.805 175.900 -0.654 0.000 1.137 17 Y CA 0.359 58.167 58.100 -0.485 0.000 1.202 17 Y CB 0.018 38.106 38.460 -0.621 0.000 0.990 17 Y HN 0.028 nan 8.280 nan 0.000 0.537 18 I N 0.277 120.617 120.570 -0.383 0.000 2.315 18 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 18 I C 2.465 178.200 176.117 -0.637 0.000 1.117 18 I CA 1.376 62.333 61.300 -0.571 0.000 1.404 18 I CB -0.258 37.410 38.000 -0.553 0.000 1.071 18 I HN 0.274 nan 8.210 nan 0.000 0.419 19 E N 1.497 121.478 120.200 -0.366 0.000 2.058 19 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 19 E C 1.954 178.516 176.600 -0.063 0.000 0.997 19 E CA 1.564 57.851 56.400 -0.188 0.000 0.801 19 E CB 0.002 29.657 29.700 -0.075 0.000 0.746 19 E HN 0.492 nan 8.360 nan 0.000 0.450 20 E N 0.154 120.336 120.200 -0.030 0.000 2.085 20 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 20 E C 2.297 178.974 176.600 0.129 0.000 0.994 20 E CA 1.457 57.916 56.400 0.098 0.000 0.801 20 E CB -0.107 29.734 29.700 0.235 0.000 0.743 20 E HN 0.175 nan 8.360 nan 0.000 0.453 21 V N 1.156 121.075 119.914 0.008 0.000 2.282 21 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 21 V C 2.059 178.316 176.094 0.271 0.000 1.057 21 V CA 1.849 64.213 62.300 0.106 0.000 1.032 21 V CB -0.568 31.216 31.823 -0.065 0.000 0.645 21 V HN 0.307 nan 8.190 nan 0.000 0.447 22 F N 0.373 120.340 119.950 0.029 0.000 2.325 22 F HA -0.124 4.403 4.527 0.000 0.000 0.299 22 F C 2.555 178.376 175.800 0.036 0.000 1.090 22 F CA 0.857 58.874 58.000 0.027 0.000 1.392 22 F CB -0.257 38.750 39.000 0.012 0.000 1.053 22 F HN 0.242 nan 8.300 nan 0.000 0.521 23 K N 0.881 121.421 120.400 0.233 0.000 2.432 23 K HA 0.343 4.663 4.320 -0.000 0.000 0.196 23 K C 0.810 177.488 176.600 0.131 0.000 1.038 23 K CA 1.013 57.389 56.287 0.148 0.000 0.986 23 K CB -1.134 31.436 32.500 0.118 0.000 0.782 23 K HN 0.493 nan 8.250 nan 0.000 0.485 32 E N -0.133 120.069 120.200 0.002 0.000 2.086 32 E HA -0.201 4.149 4.350 -0.000 0.000 0.200 32 E C 1.368 177.810 176.600 -0.264 0.000 1.012 32 E CA 1.409 57.710 56.400 -0.165 0.000 0.812 32 E CB -0.126 29.401 29.700 -0.288 0.000 0.743 32 E HN 0.470 nan 8.360 nan 0.000 0.453 33 F N -0.097 119.836 119.950 -0.027 0.000 2.367 33 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 33 F C 2.248 178.062 175.800 0.024 0.000 1.094 33 F CA 0.408 58.377 58.000 -0.051 0.000 1.409 33 F CB -0.007 38.935 39.000 -0.097 0.000 1.064 33 F HN -0.055 nan 8.300 nan 0.000 0.528 34 V N 0.294 120.321 119.914 0.189 0.000 2.358 34 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 34 V C 2.074 178.247 176.094 0.131 0.000 1.047 34 V CA 1.822 64.237 62.300 0.191 0.000 1.035 34 V CB -0.621 31.292 31.823 0.149 0.000 0.658 34 V HN 0.312 nan 8.190 nan 0.000 0.452 35 N N 0.493 119.225 118.700 0.053 0.000 2.069 35 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 35 N C 1.965 177.478 175.510 0.005 0.000 1.031 35 N CA 1.461 54.517 53.050 0.010 0.000 0.852 35 N CB -0.399 38.070 38.487 -0.031 0.000 1.018 35 N HN 0.467 nan 8.380 nan 0.000 0.423 36 R N -0.457 120.025 120.500 -0.031 0.000 2.092 36 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 36 R C 1.922 178.288 176.300 0.111 0.000 1.119 36 R CA 0.694 56.774 56.100 -0.033 0.000 0.970 36 R CB -0.348 29.838 30.300 -0.189 0.000 0.864 36 R HN 0.165 nan 8.270 nan 0.000 0.440 37 F N 2.302 122.236 119.950 -0.027 0.000 2.113 37 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 37 F C 1.721 177.515 175.800 -0.010 0.000 1.103 37 F CA 1.459 59.444 58.000 -0.025 0.000 1.248 37 F CB -0.360 38.611 39.000 -0.047 0.000 0.999 37 F HN -0.037 nan 8.300 nan 0.000 0.475 38 E N -0.505 119.680 120.200 -0.025 0.000 2.077 38 E HA -0.294 4.056 4.350 -0.000 0.000 0.193 38 E C 2.107 178.692 176.600 -0.024 0.000 0.989 38 E CA 1.370 57.705 56.400 -0.109 0.000 0.800 38 E CB -0.284 29.384 29.700 -0.053 0.000 0.746 38 E HN 0.318 nan 8.360 nan 0.000 0.452 39 Q N 0.755 120.565 119.800 0.017 0.000 2.084 39 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 39 Q C 2.155 178.193 176.000 0.063 0.000 0.978 39 Q CA 2.139 57.960 55.803 0.030 0.000 0.844 39 Q CB -0.300 28.448 28.738 0.017 0.000 0.898 39 Q HN 0.253 nan 8.270 nan 0.000 0.426 40 S N -1.570 114.189 115.700 0.098 0.000 2.399 40 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 40 S C 1.933 176.627 174.600 0.156 0.000 1.022 40 S CA 1.219 59.505 58.200 0.144 0.000 0.983 40 S CB -0.586 62.731 63.200 0.195 0.000 0.803 40 S HN 0.202 nan 8.310 nan 0.000 0.480 41 V N 1.891 121.865 119.914 0.099 0.000 2.453 41 V HA -0.067 4.053 4.120 -0.000 0.000 0.247 41 V C 2.633 178.815 176.094 0.146 0.000 1.048 41 V CA 1.869 64.237 62.300 0.112 0.000 1.049 41 V CB -0.648 31.195 31.823 0.034 0.000 0.672 41 V HN 0.469 nan 8.190 nan 0.000 0.457 42 K N 0.009 120.464 120.400 0.093 0.000 2.057 42 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 42 K C 1.902 178.556 176.600 0.090 0.000 1.049 42 K CA 1.760 58.094 56.287 0.080 0.000 0.931 42 K CB -0.291 32.235 32.500 0.043 0.000 0.714 42 K HN 0.416 nan 8.250 nan 0.000 0.440 43 D N -0.193 120.267 120.400 0.101 0.000 2.117 43 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 43 D C 1.737 178.111 176.300 0.124 0.000 0.987 43 D CA 1.170 55.230 54.000 0.099 0.000 0.829 43 D CB -0.214 40.650 40.800 0.108 0.000 0.961 43 D HN 0.216 nan 8.370 nan 0.000 0.460 44 Y N 1.356 121.696 120.300 0.067 0.000 2.206 44 Y HA -0.168 4.381 4.550 -0.000 0.000 0.292 44 Y C 2.468 178.423 175.900 0.091 0.000 1.123 44 Y CA 1.936 60.085 58.100 0.083 0.000 1.142 44 Y CB -0.025 38.471 38.460 0.061 0.000 1.006 44 Y HN -0.019 nan 8.280 nan 0.000 0.518 45 S N -1.316 114.505 115.700 0.202 0.000 2.478 45 S HA 0.050 4.520 4.470 -0.000 0.000 0.222 45 S C 0.873 175.500 174.600 0.045 0.000 1.008 45 S CA 0.533 58.809 58.200 0.126 0.000 0.928 45 S CB 0.041 63.377 63.200 0.227 0.000 0.781 45 S HN 0.404 nan 8.310 nan 0.000 0.518 46 K N 0.449 120.875 120.400 0.042 0.000 3.500 46 K HA -0.135 4.185 4.320 -0.000 0.000 0.313 46 K C 0.231 176.832 176.600 0.002 0.000 1.338 46 K CA 0.983 57.277 56.287 0.012 0.000 0.963 46 K CB -2.753 29.743 32.500 -0.008 0.000 1.267 46 K HN 0.572 nan 8.250 nan 0.000 0.448 47 S N 0.738 116.451 115.700 0.022 0.000 2.568 47 S HA 0.093 4.563 4.470 -0.000 0.000 0.282 47 S C 1.301 175.901 174.600 -0.001 0.000 1.338 47 S CA 0.009 58.210 58.200 0.002 0.000 1.045 47 S CB 0.715 63.928 63.200 0.023 0.000 0.873 47 S HN 0.232 nan 8.310 nan 0.000 0.516 48 E N 2.286 122.474 120.200 -0.020 0.000 2.435 48 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 48 E C -0.188 176.405 176.600 -0.012 0.000 1.029 48 E CA 0.363 56.752 56.400 -0.018 0.000 0.865 48 E CB 0.096 29.777 29.700 -0.031 0.000 0.833 48 E HN 0.504 nan 8.360 nan 0.000 0.510 49 N N 0.121 118.816 118.700 -0.009 0.000 2.336 49 N HA 0.467 5.207 4.740 -0.000 0.000 0.290 49 N C -1.471 174.044 175.510 0.010 0.000 1.058 49 N CA -0.270 52.779 53.050 -0.001 0.000 0.865 49 N CB 2.283 40.767 38.487 -0.005 0.000 1.581 49 N HN -0.063 nan 8.380 nan 0.000 0.480 50 A N 1.405 124.230 122.820 0.009 0.000 2.455 50 A HA 0.710 5.030 4.320 -0.000 0.000 0.300 50 A C -1.720 175.860 177.584 -0.007 0.000 1.040 50 A CA -0.546 51.491 52.037 -0.001 0.000 0.697 50 A CB 1.507 20.496 19.000 -0.017 0.000 1.265 50 A HN 0.486 nan 8.150 nan 0.000 0.407 51 L N 2.020 123.237 121.223 -0.010 0.000 2.441 51 L HA 0.803 5.143 4.340 -0.000 0.000 0.270 51 L C -0.091 176.767 176.870 -0.021 0.000 0.973 51 L CA -0.186 54.657 54.840 0.005 0.000 0.842 51 L CB 1.501 43.588 42.059 0.046 0.000 1.239 51 L HN 1.104 nan 8.230 nan 0.000 0.406 52 A N 6.207 129.011 122.820 -0.027 0.000 2.320 52 A HA 0.786 5.106 4.320 -0.000 0.000 0.287 52 A C -0.853 176.768 177.584 0.062 0.000 1.181 52 A CA -0.266 51.754 52.037 -0.029 0.000 0.831 52 A CB 0.201 19.200 19.000 -0.001 0.000 1.102 52 A HN 0.773 nan 8.150 nan 0.000 0.513 53 L N 1.227 122.493 121.223 0.071 0.000 2.303 53 L HA 0.390 4.730 4.340 -0.000 0.000 0.256 53 L C 1.008 177.934 176.870 0.093 0.000 1.034 53 L CA -0.978 53.910 54.840 0.080 0.000 0.832 53 L CB 1.830 43.897 42.059 0.014 0.000 1.403 53 L HN 0.841 nan 8.230 nan 0.000 0.419 54 N N -0.656 118.094 118.700 0.084 0.000 2.494 54 N HA -0.049 4.691 4.740 -0.000 0.000 0.182 54 N C -0.069 175.481 175.510 0.067 0.000 1.076 54 N CA 0.577 53.686 53.050 0.098 0.000 0.908 54 N CB 0.113 38.679 38.487 0.133 0.000 0.967 54 N HN 0.615 nan 8.380 nan 0.000 0.449 55 S N -3.710 111.990 115.700 -0.000 0.000 2.587 55 S HA 0.697 5.167 4.470 -0.000 0.000 0.269 55 S C 0.359 174.940 174.600 -0.033 0.000 1.154 55 S CA -0.501 57.705 58.200 0.010 0.000 0.824 55 S CB 0.929 64.120 63.200 -0.015 0.000 1.118 55 S HN 0.124 nan 8.310 nan 0.000 0.462 56 A N 1.157 123.975 122.820 -0.003 0.000 1.969 56 A HA 0.099 4.418 4.320 -0.000 0.000 0.218 56 A C 1.980 179.497 177.584 -0.112 0.000 1.169 56 A CA 2.202 54.211 52.037 -0.046 0.000 0.635 56 A CB -1.647 17.334 19.000 -0.031 0.000 0.810 56 A HN 0.912 nan 8.150 nan 0.000 0.445 57 T N 0.306 114.789 114.554 -0.120 0.000 2.746 57 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 57 T C 2.223 176.820 174.700 -0.173 0.000 1.039 57 T CA 1.571 63.587 62.100 -0.141 0.000 1.142 57 T CB -0.402 68.408 68.868 -0.096 0.000 0.866 57 T HN 0.598 nan 8.240 nan 0.000 0.444 58 A N 1.378 124.004 122.820 -0.323 0.000 1.902 58 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 58 A C 2.637 179.952 177.584 -0.447 0.000 1.181 58 A CA 1.847 53.431 52.037 -0.756 0.000 0.623 58 A CB -1.083 17.183 19.000 -1.223 0.000 0.818 58 A HN 0.507 nan 8.150 nan 0.000 0.443 59 A N -0.215 122.445 122.820 -0.266 0.000 1.877 59 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 59 A C 2.165 179.647 177.584 -0.170 0.000 1.186 59 A CA 1.534 53.470 52.037 -0.168 0.000 0.620 59 A CB -0.641 18.293 19.000 -0.111 0.000 0.822 59 A HN 0.470 nan 8.150 nan 0.000 0.443 60 L N -1.571 119.557 121.223 -0.160 0.000 2.083 60 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 60 L C 2.608 179.408 176.870 -0.118 0.000 1.083 60 L CA 1.761 56.506 54.840 -0.159 0.000 0.752 60 L CB -0.717 41.242 42.059 -0.166 0.000 0.899 60 L HN 0.658 nan 8.230 nan 0.000 0.433 61 H N 0.241 119.188 119.070 -0.205 0.000 2.321 61 H HA -0.163 4.393 4.556 -0.000 0.000 0.300 61 H C 2.382 177.605 175.328 -0.175 0.000 1.087 61 H CA 1.415 57.377 56.048 -0.145 0.000 1.319 61 H CB 0.208 29.943 29.762 -0.045 0.000 1.379 61 H HN 0.227 nan 8.280 nan 0.000 0.501 62 L N 0.246 121.360 121.223 -0.181 0.000 2.056 62 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 62 L C 3.072 179.770 176.870 -0.286 0.000 1.078 62 L CA 0.810 55.525 54.840 -0.209 0.000 0.749 62 L CB -0.585 41.428 42.059 -0.078 0.000 0.901 62 L HN 0.385 nan 8.230 nan 0.000 0.433 63 A N 0.362 122.929 122.820 -0.422 0.000 1.883 63 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 63 A C 2.261 179.490 177.584 -0.592 0.000 1.186 63 A CA 1.550 53.052 52.037 -0.891 0.000 0.624 63 A CB -0.723 17.812 19.000 -0.775 0.000 0.822 63 A HN 0.355 nan 8.150 nan 0.000 0.444 64 L N -1.378 119.672 121.223 -0.287 0.000 2.046 64 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 64 L C 2.829 179.642 176.870 -0.095 0.000 1.077 64 L CA 1.801 56.553 54.840 -0.147 0.000 0.747 64 L CB -0.437 41.577 42.059 -0.075 0.000 0.896 64 L HN 0.476 nan 8.230 nan 0.000 0.432 65 R N -0.102 120.341 120.500 -0.095 0.000 2.066 65 R HA -0.129 4.210 4.340 -0.000 0.000 0.232 65 R C 2.147 178.440 176.300 -0.011 0.000 1.131 65 R CA 1.397 57.456 56.100 -0.068 0.000 0.955 65 R CB -0.140 30.051 30.300 -0.183 0.000 0.851 65 R HN 0.125 nan 8.270 nan 0.000 0.432 66 V N 0.992 120.895 119.914 -0.019 0.000 2.626 66 V HA -0.117 4.003 4.120 -0.000 0.000 0.252 66 V C 2.253 178.413 176.094 0.111 0.000 1.067 66 V CA 1.603 63.962 62.300 0.099 0.000 1.081 66 V CB -0.413 31.483 31.823 0.122 0.000 0.686 66 V HN 0.518 nan 8.190 nan 0.000 0.468 67 A N -0.219 122.622 122.820 0.036 0.000 2.172 67 A HA 0.253 4.573 4.320 -0.000 0.000 0.216 67 A C 2.023 179.655 177.584 0.080 0.000 1.154 67 A CA 1.272 53.385 52.037 0.128 0.000 0.701 67 A CB -0.609 18.453 19.000 0.104 0.000 0.789 67 A HN 1.258 nan 8.150 nan 0.000 0.465 68 G N -1.984 106.850 108.800 0.057 0.000 2.131 68 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.223 68 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.223 68 G C 0.099 175.019 174.900 0.034 0.000 0.990 68 G CA -0.014 45.116 45.100 0.051 0.000 0.671 68 G HN 0.754 nan 8.290 nan 0.000 0.521 69 V N 1.719 121.645 119.914 0.021 0.000 2.572 69 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 69 V C 0.501 176.613 176.094 0.029 0.000 1.039 69 V CA 0.177 62.486 62.300 0.014 0.000 1.055 69 V CB 1.300 33.120 31.823 -0.005 0.000 0.969 69 V HN 0.314 nan 8.190 nan 0.000 0.482 70 K N 3.061 123.478 120.400 0.029 0.000 2.395 70 K HA 0.405 4.725 4.320 -0.000 0.000 0.245 70 K C -0.438 176.184 176.600 0.036 0.000 1.017 70 K CA -1.097 55.215 56.287 0.041 0.000 0.852 70 K CB 1.428 33.951 32.500 0.039 0.000 1.311 70 K HN 0.691 nan 8.250 nan 0.000 0.452 71 Q N 1.271 121.098 119.800 0.045 0.000 2.304 71 Q HA -0.137 4.203 4.340 -0.000 0.000 0.315 71 Q C -0.683 175.332 176.000 0.026 0.000 1.075 71 Q CA 1.241 57.067 55.803 0.039 0.000 0.988 71 Q CB 0.055 28.819 28.738 0.042 0.000 1.146 71 Q HN 0.534 nan 8.270 nan 0.000 0.383 72 D N 1.357 121.768 120.400 0.019 0.000 2.946 72 D HA -0.173 4.467 4.640 -0.000 0.000 0.202 72 D C -0.875 175.427 176.300 0.003 0.000 1.068 72 D CA 1.308 55.315 54.000 0.012 0.000 1.011 72 D CB -0.790 40.018 40.800 0.014 0.000 1.105 72 D HN 0.644 nan 8.370 nan 0.000 0.425 73 D N 0.175 120.576 120.400 0.001 0.000 2.378 73 D HA 0.238 4.878 4.640 -0.000 0.000 0.238 73 D C 1.093 177.376 176.300 -0.027 0.000 1.180 73 D CA 0.174 54.168 54.000 -0.009 0.000 0.895 73 D CB 0.579 41.375 40.800 -0.007 0.000 1.192 73 D HN 0.224 nan 8.370 nan 0.000 0.438 74 I N 1.037 121.585 120.570 -0.037 0.000 2.353 74 I HA 0.189 4.359 4.170 -0.000 0.000 0.293 74 I C -0.303 175.763 176.117 -0.084 0.000 0.992 74 I CA -0.702 60.562 61.300 -0.062 0.000 1.268 74 I CB 1.403 39.372 38.000 -0.051 0.000 1.387 74 I HN -0.127 nan 8.210 nan 0.000 0.478 75 V N 7.264 127.100 119.914 -0.130 0.000 2.487 75 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 75 V C 0.087 176.048 176.094 -0.222 0.000 1.028 75 V CA -0.661 61.547 62.300 -0.154 0.000 0.860 75 V CB 1.769 33.499 31.823 -0.156 0.000 0.991 75 V HN 0.489 nan 8.190 nan 0.000 0.427 76 L N 4.044 125.157 121.223 -0.182 0.000 2.395 76 L HA 0.832 5.172 4.340 -0.000 0.000 0.269 76 L C 0.407 177.141 176.870 -0.226 0.000 1.133 76 L CA 0.113 54.831 54.840 -0.202 0.000 0.812 76 L CB 1.124 43.103 42.059 -0.134 0.000 1.125 76 L HN 0.814 nan 8.230 nan 0.000 0.452 77 A N 1.132 123.803 122.820 -0.247 0.000 2.604 77 A HA 0.591 4.911 4.320 -0.000 0.000 0.295 77 A C -0.726 176.861 177.584 0.005 0.000 1.067 77 A CA -0.583 51.352 52.037 -0.170 0.000 0.683 77 A CB 1.319 20.151 19.000 -0.281 0.000 1.281 77 A HN 0.529 nan 8.150 nan 0.000 0.407 78 S N 0.632 116.351 115.700 0.031 0.000 2.537 78 S HA 0.191 4.660 4.470 -0.000 0.000 0.286 78 S C 1.398 176.135 174.600 0.228 0.000 1.299 78 S CA 0.433 58.694 58.200 0.100 0.000 1.067 78 S CB 1.337 64.544 63.200 0.012 0.000 0.864 78 S HN 0.922 nan 8.310 nan 0.000 0.494 79 S N 1.909 117.767 115.700 0.263 0.000 2.377 79 S HA 0.051 4.521 4.470 -0.000 0.000 0.223 79 S C 0.426 175.138 174.600 0.186 0.000 1.030 79 S CA 0.341 58.656 58.200 0.191 0.000 0.970 79 S CB -0.118 63.264 63.200 0.304 0.000 0.830 79 S HN 0.618 nan 8.310 nan 0.000 0.473 80 F N 2.733 122.727 119.950 0.074 0.000 2.462 80 F HA 0.572 5.099 4.527 -0.000 0.000 0.354 80 F C 0.172 175.965 175.800 -0.012 0.000 1.192 80 F CA -0.083 57.971 58.000 0.090 0.000 1.173 80 F CB 0.051 39.165 39.000 0.189 0.000 1.402 80 F HN 0.034 nan 8.300 nan 0.000 0.595 81 T N 5.030 119.524 114.554 -0.101 0.000 2.658 81 T HA 0.313 4.663 4.350 -0.000 0.000 0.305 81 T C -1.870 172.482 174.700 -0.580 0.000 1.551 81 T CA -0.519 61.302 62.100 -0.465 0.000 0.985 81 T CB 0.410 69.109 68.868 -0.283 0.000 1.731 81 T HN 0.106 nan 8.240 nan 0.000 0.486 82 F N 2.266 121.546 119.950 -1.117 0.000 2.385 82 F HA 0.540 5.067 4.527 -0.000 0.000 0.336 82 F C 1.241 176.797 175.800 -0.406 0.000 1.100 82 F CA -1.743 55.655 58.000 -1.004 0.000 1.116 82 F CB 0.451 38.613 39.000 -1.396 0.000 1.166 82 F HN 0.644 nan 8.300 nan 0.000 0.511 83 I N 4.519 124.996 120.570 -0.155 0.000 2.530 83 I HA -0.213 3.957 4.170 -0.000 0.000 0.257 83 I C 1.909 177.742 176.117 -0.475 0.000 1.179 83 I CA 1.496 62.676 61.300 -0.201 0.000 1.440 83 I CB -0.059 37.926 38.000 -0.025 0.000 1.087 83 I HN 0.770 nan 8.210 nan 0.000 0.440 84 A N -0.457 121.708 122.820 -1.092 0.000 2.076 84 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 84 A C 2.315 179.613 177.584 -0.477 0.000 1.160 84 A CA 1.988 53.527 52.037 -0.830 0.000 0.653 84 A CB -0.550 17.796 19.000 -1.089 0.000 0.801 84 A HN 0.501 nan 8.150 nan 0.000 0.455 85 S N -1.081 114.370 115.700 -0.414 0.000 2.470 85 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 85 S C 1.550 176.014 174.600 -0.228 0.000 1.006 85 S CA 1.217 59.251 58.200 -0.277 0.000 0.934 85 S CB 0.081 63.131 63.200 -0.249 0.000 0.778 85 S HN 0.827 nan 8.310 nan 0.000 0.517 86 V N -1.942 117.855 119.914 -0.195 0.000 3.604 86 V HA 0.523 4.643 4.120 -0.000 0.000 0.277 86 V C 1.961 177.969 176.094 -0.143 0.000 1.399 86 V CA 0.375 62.601 62.300 -0.124 0.000 1.034 86 V CB -0.597 31.232 31.823 0.010 0.000 0.824 86 V HN 0.266 nan 8.190 nan 0.000 0.439 87 A N 1.528 124.207 122.820 -0.236 0.000 1.948 87 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 87 A C 0.527 177.496 177.584 -1.025 0.000 1.177 87 A CA 2.422 54.200 52.037 -0.432 0.000 0.636 87 A CB -1.820 16.947 19.000 -0.388 0.000 0.815 87 A HN 0.588 nan 8.150 nan 0.000 0.449 88 P HA -0.137 nan 4.420 nan 0.000 0.219 88 P C 1.277 178.281 177.300 -0.494 0.000 1.146 88 P CA 0.838 63.326 63.100 -1.020 0.000 0.808 88 P CB -0.115 31.299 31.700 -0.476 0.000 0.779 89 I N -1.142 119.238 120.570 -0.316 0.000 2.163 89 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 89 I C 2.075 178.135 176.117 -0.095 0.000 1.085 89 I CA 1.476 62.681 61.300 -0.158 0.000 1.347 89 I CB -0.852 37.064 38.000 -0.139 0.000 1.044 89 I HN 0.075 nan 8.210 nan 0.000 0.408 90 C N -0.018 119.222 119.300 -0.100 0.000 2.425 90 C HA -0.188 4.272 4.460 -0.000 0.000 0.277 90 C C 2.685 177.718 174.990 0.070 0.000 1.280 90 C CA 0.465 59.483 59.018 0.000 0.000 1.744 90 C CB -1.359 26.392 27.740 0.018 0.000 1.989 90 C HN 0.469 nan 8.230 nan 0.000 0.491 91 Y N 0.794 121.037 120.300 -0.096 0.000 2.165 91 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 91 Y C 2.264 178.148 175.900 -0.025 0.000 1.155 91 Y CA 0.551 58.574 58.100 -0.129 0.000 1.164 91 Y CB -0.397 37.812 38.460 -0.419 0.000 0.978 91 Y HN 0.282 nan 8.280 nan 0.000 0.513 92 L N 0.060 121.365 121.223 0.136 0.000 2.591 92 L HA 0.014 4.354 4.340 -0.000 0.000 0.228 92 L C 0.552 177.474 176.870 0.086 0.000 1.133 92 L CA 0.389 55.309 54.840 0.134 0.000 0.880 92 L CB -0.225 41.902 42.059 0.112 0.000 1.033 92 L HN 0.167 nan 8.230 nan 0.000 0.450 93 K N -0.362 120.080 120.400 0.071 0.000 3.069 93 K HA -0.196 4.124 4.320 -0.000 0.000 0.267 93 K C 0.402 177.023 176.600 0.035 0.000 1.082 93 K CA 0.385 56.703 56.287 0.053 0.000 0.782 93 K CB -1.558 30.974 32.500 0.054 0.000 1.230 93 K HN 0.404 nan 8.250 nan 0.000 0.488 94 A N 0.939 123.770 122.820 0.019 0.000 2.249 94 A HA 0.519 4.839 4.320 -0.000 0.000 0.281 94 A C 0.064 177.642 177.584 -0.010 0.000 1.127 94 A CA -0.190 51.845 52.037 -0.004 0.000 0.833 94 A CB 0.509 19.493 19.000 -0.026 0.000 1.140 94 A HN 0.087 nan 8.150 nan 0.000 0.502 95 K N 1.501 121.880 120.400 -0.036 0.000 2.339 95 K HA 0.444 4.764 4.320 -0.000 0.000 0.264 95 K C -2.872 173.647 176.600 -0.134 0.000 0.986 95 K CA -2.326 53.934 56.287 -0.045 0.000 0.866 95 K CB 1.407 33.891 32.500 -0.027 0.000 1.103 95 K HN 0.448 nan 8.250 nan 0.000 0.441 96 P HA 0.262 nan 4.420 nan 0.000 0.282 96 P C -0.561 176.421 177.300 -0.531 0.000 1.249 96 P CA -0.571 62.209 63.100 -0.535 0.000 0.806 96 P CB 1.217 32.378 31.700 -0.899 0.000 0.984 97 V N 4.084 123.663 119.914 -0.559 0.000 2.443 97 V HA 0.355 4.475 4.120 -0.000 0.000 0.293 97 V C -0.207 175.653 176.094 -0.389 0.000 1.021 97 V CA -0.379 61.729 62.300 -0.320 0.000 0.848 97 V CB 0.809 32.582 31.823 -0.084 0.000 0.998 97 V HN 0.380 nan 8.190 nan 0.000 0.424 98 F N 4.919 124.857 119.950 -0.020 0.000 2.399 98 F HA 0.685 5.212 4.527 -0.000 0.000 0.334 98 F C 0.192 176.021 175.800 0.048 0.000 1.097 98 F CA -0.561 57.419 58.000 -0.032 0.000 1.076 98 F CB 1.572 40.533 39.000 -0.065 0.000 1.162 98 F HN 0.245 nan 8.300 nan 0.000 0.495 99 I N 1.883 122.594 120.570 0.236 0.000 2.498 99 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 99 I C -0.383 175.826 176.117 0.154 0.000 1.032 99 I CA -0.820 60.578 61.300 0.163 0.000 1.073 99 I CB 1.596 39.644 38.000 0.081 0.000 1.251 99 I HN 0.485 nan 8.210 nan 0.000 0.426 100 D N 3.730 124.195 120.400 0.107 0.000 2.393 100 D HA 0.275 4.915 4.640 -0.000 0.000 0.246 100 D C -0.504 175.883 176.300 0.145 0.000 1.275 100 D CA -0.195 53.865 54.000 0.100 0.000 0.979 100 D CB 1.381 42.183 40.800 0.003 0.000 1.101 100 D HN 0.658 nan 8.370 nan 0.000 0.505 101 C N 0.179 119.590 119.300 0.184 0.000 2.505 101 C HA 0.806 5.266 4.460 -0.000 0.000 0.358 101 C C 0.037 175.176 174.990 0.248 0.000 1.226 101 C CA -0.702 58.482 59.018 0.276 0.000 1.900 101 C CB 1.072 29.116 27.740 0.508 0.000 2.306 101 C HN 0.678 nan 8.230 nan 0.000 0.512 102 D N -0.067 120.504 120.400 0.286 0.000 2.560 102 D HA 0.216 4.856 4.640 -0.000 0.000 0.277 102 D C 1.087 177.628 176.300 0.403 0.000 1.194 102 D CA -0.257 53.906 54.000 0.272 0.000 1.092 102 D CB 0.008 40.918 40.800 0.182 0.000 1.169 102 D HN 0.744 nan 8.370 nan 0.000 0.607 103 E N -0.661 119.727 120.200 0.312 0.000 2.472 103 E HA -0.150 4.200 4.350 -0.000 0.000 0.200 103 E C 1.148 177.800 176.600 0.087 0.000 1.046 103 E CA 1.308 57.883 56.400 0.293 0.000 0.871 103 E CB -0.868 28.965 29.700 0.221 0.000 0.806 103 E HN 0.576 nan 8.360 nan 0.000 0.533 104 T N -3.761 110.860 114.554 0.112 0.000 3.081 104 T HA 0.040 4.390 4.350 -0.000 0.000 0.250 104 T C 0.726 175.452 174.700 0.045 0.000 1.100 104 T CA 0.234 62.332 62.100 -0.004 0.000 1.038 104 T CB -0.794 68.124 68.868 0.083 0.000 0.962 104 T HN 0.409 nan 8.240 nan 0.000 0.516 105 Y N -0.330 120.136 120.300 0.276 0.000 4.936 105 Y HA -0.248 4.302 4.550 -0.000 0.000 0.266 105 Y C 0.393 176.522 175.900 0.381 0.000 0.909 105 Y CA 0.109 58.467 58.100 0.430 0.000 1.828 105 Y CB -1.908 36.733 38.460 0.302 0.000 1.283 105 Y HN 0.362 nan 8.280 nan 0.000 0.511 106 N N 1.062 119.990 118.700 0.380 0.000 2.518 106 N HA 0.454 5.194 4.740 -0.000 0.000 0.284 106 N C -0.023 175.602 175.510 0.192 0.000 1.230 106 N CA -0.745 52.444 53.050 0.231 0.000 0.941 106 N CB 0.885 39.451 38.487 0.131 0.000 1.219 106 N HN 0.051 nan 8.380 nan 0.000 0.560 107 I N 0.819 121.453 120.570 0.107 0.000 2.906 107 I HA -0.195 3.975 4.170 -0.000 0.000 0.301 107 I C 0.694 176.857 176.117 0.077 0.000 1.221 107 I CA 0.524 61.874 61.300 0.083 0.000 1.435 107 I CB -0.122 37.889 38.000 0.019 0.000 1.345 107 I HN 0.452 nan 8.210 nan 0.000 0.558 108 D N 5.348 125.800 120.400 0.087 0.000 2.390 108 D HA 0.093 4.732 4.640 -0.000 0.000 0.249 108 D C 0.950 177.267 176.300 0.029 0.000 1.144 108 D CA -0.333 53.709 54.000 0.070 0.000 0.880 108 D CB 1.325 42.171 40.800 0.077 0.000 1.182 108 D HN 0.270 nan 8.370 nan 0.000 0.451 109 V N 3.675 123.603 119.914 0.023 0.000 2.343 109 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 109 V C 1.594 177.680 176.094 -0.014 0.000 1.051 109 V CA 1.729 64.029 62.300 0.000 0.000 1.036 109 V CB -0.431 31.397 31.823 0.009 0.000 0.654 109 V HN 0.694 nan 8.190 nan 0.000 0.451 110 D N 0.002 120.401 120.400 -0.002 0.000 2.117 110 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 110 D C 2.174 178.451 176.300 -0.038 0.000 0.987 110 D CA 1.165 55.157 54.000 -0.013 0.000 0.829 110 D CB -0.182 40.621 40.800 0.004 0.000 0.961 110 D HN 0.345 nan 8.370 nan 0.000 0.460 111 L N 0.290 121.498 121.223 -0.026 0.000 2.046 111 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 111 L C 2.484 179.264 176.870 -0.149 0.000 1.077 111 L CA 0.431 55.238 54.840 -0.054 0.000 0.747 111 L CB -0.411 41.661 42.059 0.022 0.000 0.896 111 L HN 0.073 nan 8.230 nan 0.000 0.432 112 L N 0.326 121.490 121.223 -0.099 0.000 1.989 112 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 112 L C 2.509 179.285 176.870 -0.155 0.000 1.071 112 L CA 1.914 56.680 54.840 -0.123 0.000 0.749 112 L CB -0.495 41.519 42.059 -0.074 0.000 0.890 112 L HN 0.077 nan 8.230 nan 0.000 0.431 113 K N -0.963 119.367 120.400 -0.117 0.000 2.063 113 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 113 K C 2.004 178.512 176.600 -0.154 0.000 1.048 113 K CA 1.683 57.904 56.287 -0.109 0.000 0.928 113 K CB -0.488 31.970 32.500 -0.070 0.000 0.713 113 K HN 0.272 nan 8.250 nan 0.000 0.442 114 L N 0.942 122.047 121.223 -0.198 0.000 2.027 114 L HA -0.096 4.243 4.340 -0.000 0.000 0.206 114 L C 2.172 178.763 176.870 -0.464 0.000 1.074 114 L CA 1.865 56.555 54.840 -0.249 0.000 0.745 114 L CB -0.786 41.154 42.059 -0.199 0.000 0.898 114 L HN 0.139 nan 8.230 nan 0.000 0.433 115 A N -0.174 122.184 122.820 -0.770 0.000 1.908 115 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 115 A C 2.290 179.662 177.584 -0.354 0.000 1.181 115 A CA 2.336 53.822 52.037 -0.918 0.000 0.627 115 A CB -0.965 17.603 19.000 -0.719 0.000 0.818 115 A HN 0.539 nan 8.150 nan 0.000 0.445 116 I N -0.688 119.737 120.570 -0.241 0.000 2.252 116 I HA -0.245 3.924 4.170 -0.000 0.000 0.245 116 I C 2.548 178.604 176.117 -0.102 0.000 1.102 116 I CA 1.766 62.985 61.300 -0.135 0.000 1.385 116 I CB -0.236 37.700 38.000 -0.107 0.000 1.064 116 I HN 0.375 nan 8.210 nan 0.000 0.414 117 K N 1.273 121.607 120.400 -0.111 0.000 2.063 117 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 117 K C 1.561 178.135 176.600 -0.044 0.000 1.048 117 K CA 1.640 57.886 56.287 -0.068 0.000 0.928 117 K CB 0.013 32.474 32.500 -0.065 0.000 0.713 117 K HN 0.392 nan 8.250 nan 0.000 0.442 118 E N -0.072 120.098 120.200 -0.050 0.000 2.489 118 E HA 0.013 4.363 4.350 -0.000 0.000 0.193 118 E C -0.043 176.578 176.600 0.035 0.000 1.057 118 E CA -0.445 55.967 56.400 0.019 0.000 0.866 118 E CB 0.233 29.994 29.700 0.101 0.000 0.916 118 E HN 0.207 nan 8.360 nan 0.000 0.500 119 C N 2.131 121.432 119.300 0.001 0.000 2.648 119 C HA 0.081 4.541 4.460 -0.000 0.000 0.419 119 C C 2.018 177.013 174.990 0.008 0.000 1.352 119 C CA 0.594 59.617 59.018 0.009 0.000 1.816 119 C CB 0.377 28.106 27.740 -0.018 0.000 2.598 119 C HN 0.608 nan 8.230 nan 0.000 0.598 120 E N 3.074 123.283 120.200 0.014 0.000 2.153 120 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 120 E C 0.665 177.267 176.600 0.003 0.000 0.988 120 E CA 1.649 58.055 56.400 0.010 0.000 0.811 120 E CB -0.139 29.568 29.700 0.012 0.000 0.746 120 E HN 0.893 nan 8.360 nan 0.000 0.466 121 K N -1.443 118.957 120.400 -0.001 0.000 2.480 121 K HA 0.533 4.853 4.320 -0.000 0.000 0.258 121 K C -0.564 176.029 176.600 -0.012 0.000 0.990 121 K CA -0.970 55.314 56.287 -0.005 0.000 0.857 121 K CB 2.072 34.570 32.500 -0.003 0.000 1.384 121 K HN -0.045 nan 8.250 nan 0.000 0.446 122 K N 2.374 122.766 120.400 -0.012 0.000 2.453 122 K HA 0.076 4.396 4.320 -0.000 0.000 0.280 122 K C -1.942 174.644 176.600 -0.023 0.000 1.045 122 K CA -1.195 55.081 56.287 -0.018 0.000 1.059 122 K CB 0.156 32.648 32.500 -0.014 0.000 0.901 122 K HN 0.444 nan 8.250 nan 0.000 0.475 123 P HA 0.010 nan 4.420 nan 0.000 0.268 123 P C -0.124 177.156 177.300 -0.033 0.000 1.204 123 P CA -0.088 62.987 63.100 -0.042 0.000 0.768 123 P CB 0.827 32.492 31.700 -0.059 0.000 0.842 124 K N 1.177 121.558 120.400 -0.030 0.000 2.103 124 K HA 0.148 4.468 4.320 -0.000 0.000 0.204 124 K C 0.894 177.485 176.600 -0.015 0.000 1.052 124 K CA 0.974 57.251 56.287 -0.016 0.000 0.945 124 K CB 0.126 32.620 32.500 -0.010 0.000 0.722 124 K HN 0.638 nan 8.250 nan 0.000 0.443 125 A N 0.714 123.513 122.820 -0.034 0.000 2.606 125 A HA 0.553 4.873 4.320 -0.000 0.000 0.293 125 A C -1.960 175.587 177.584 -0.061 0.000 1.082 125 A CA -0.795 51.224 52.037 -0.030 0.000 0.685 125 A CB 1.368 20.355 19.000 -0.021 0.000 1.284 125 A HN 0.075 nan 8.150 nan 0.000 0.408 126 L N 1.217 122.406 121.223 -0.057 0.000 2.356 126 L HA 0.723 5.063 4.340 -0.000 0.000 0.277 126 L C -1.245 175.573 176.870 -0.086 0.000 0.996 126 L CA -0.317 54.474 54.840 -0.083 0.000 0.822 126 L CB 1.118 43.132 42.059 -0.076 0.000 1.256 126 L HN 0.555 nan 8.230 nan 0.000 0.413 127 I N 6.139 126.640 120.570 -0.115 0.000 2.291 127 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 127 I C -0.687 175.348 176.117 -0.136 0.000 1.064 127 I CA -0.434 60.791 61.300 -0.124 0.000 1.269 127 I CB 1.183 39.098 38.000 -0.142 0.000 1.418 127 I HN 0.482 nan 8.210 nan 0.000 0.485 128 L N 7.398 128.525 121.223 -0.160 0.000 2.262 128 L HA 0.423 4.763 4.340 -0.000 0.000 0.288 128 L C 0.104 176.783 176.870 -0.319 0.000 1.035 128 L CA 0.323 55.030 54.840 -0.222 0.000 0.820 128 L CB 1.188 43.095 42.059 -0.253 0.000 1.204 128 L HN 0.426 nan 8.230 nan 0.000 0.424 129 T N 4.190 118.586 114.554 -0.263 0.000 2.897 129 T HA 0.279 4.628 4.350 -0.000 0.000 0.294 129 T C -0.260 174.244 174.700 -0.326 0.000 1.004 129 T CA -0.061 61.878 62.100 -0.269 0.000 1.106 129 T CB 0.067 68.806 68.868 -0.216 0.000 0.949 129 T HN 0.385 nan 8.240 nan 0.000 0.520 130 H N 3.320 122.349 119.070 -0.068 0.000 2.746 130 H HA 0.276 4.832 4.556 -0.000 0.000 0.269 130 H C -0.215 175.097 175.328 -0.028 0.000 1.248 130 H CA -0.665 55.366 56.048 -0.027 0.000 1.258 130 H CB 0.334 30.088 29.762 -0.013 0.000 1.441 130 H HN 0.272 nan 8.280 nan 0.000 0.508 131 L N 3.381 124.639 121.223 0.058 0.000 2.367 131 L HA 0.026 4.366 4.340 -0.000 0.000 0.275 131 L C 0.125 177.067 176.870 0.121 0.000 1.129 131 L CA 0.284 55.072 54.840 -0.087 0.000 0.839 131 L CB -0.165 41.749 42.059 -0.241 0.000 1.133 131 L HN 0.602 nan 8.230 nan 0.000 0.453 132 Y N 3.745 124.159 120.300 0.190 0.000 3.978 132 Y HA -0.272 4.278 4.550 -0.000 0.000 0.219 132 Y C 1.595 177.616 175.900 0.203 0.000 1.153 132 Y CA 0.851 59.085 58.100 0.223 0.000 1.718 132 Y CB -1.793 36.807 38.460 0.234 0.000 1.541 132 Y HN 0.950 nan 8.280 nan 0.000 0.640 133 G N -1.422 107.526 108.800 0.247 0.000 2.217 133 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.246 133 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.246 133 G C 0.057 175.044 174.900 0.146 0.000 0.990 133 G CA 0.015 45.228 45.100 0.189 0.000 0.627 133 G HN 0.392 nan 8.290 nan 0.000 0.522 134 N N 1.502 120.310 118.700 0.180 0.000 2.513 134 N HA 0.553 5.293 4.740 -0.000 0.000 0.268 134 N C 0.577 176.168 175.510 0.135 0.000 1.180 134 N CA 0.699 53.822 53.050 0.122 0.000 0.948 134 N CB 1.216 39.764 38.487 0.102 0.000 1.083 134 N HN 0.799 nan 8.380 nan 0.000 0.455 135 A N 1.166 124.038 122.820 0.087 0.000 2.477 135 A HA 0.523 4.843 4.320 -0.000 0.000 0.246 135 A C 0.619 178.304 177.584 0.168 0.000 1.078 135 A CA -0.414 51.671 52.037 0.079 0.000 0.770 135 A CB -0.052 19.032 19.000 0.140 0.000 1.011 135 A HN 0.744 nan 8.150 nan 0.000 0.494 136 A N 2.274 125.231 122.820 0.229 0.000 2.280 136 A HA 0.466 4.786 4.320 -0.000 0.000 0.268 136 A C 0.440 178.004 177.584 -0.034 0.000 1.111 136 A CA -0.444 51.647 52.037 0.090 0.000 0.814 136 A CB 0.139 19.147 19.000 0.013 0.000 1.093 136 A HN 0.752 nan 8.150 nan 0.000 0.498 137 K N 1.343 121.725 120.400 -0.030 0.000 2.083 137 K HA 0.079 4.399 4.320 -0.000 0.000 0.246 137 K C 0.576 177.026 176.600 -0.249 0.000 1.160 137 K CA -0.298 55.969 56.287 -0.033 0.000 1.060 137 K CB 0.042 32.565 32.500 0.038 0.000 1.417 137 K HN 0.547 nan 8.250 nan 0.000 0.329 138 M N 0.817 119.959 119.600 -0.764 0.000 2.132 138 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 138 M C 1.021 177.062 176.300 -0.432 0.000 1.065 138 M CA 1.604 56.363 55.300 -0.902 0.000 1.122 138 M CB -0.585 30.899 32.600 -1.860 0.000 1.365 138 M HN 0.403 nan 8.290 nan 0.000 0.411 139 D N 0.696 120.970 120.400 -0.210 0.000 2.116 139 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 139 D C 1.997 178.301 176.300 0.007 0.000 0.998 139 D CA 1.488 55.516 54.000 0.046 0.000 0.836 139 D CB -0.160 40.751 40.800 0.185 0.000 0.951 139 D HN 0.394 nan 8.370 nan 0.000 0.449 140 E N 0.140 120.337 120.200 -0.006 0.000 2.047 140 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 140 E C 2.346 178.925 176.600 -0.034 0.000 0.987 140 E CA 0.477 56.873 56.400 -0.007 0.000 0.799 140 E CB -0.156 29.546 29.700 0.003 0.000 0.752 140 E HN 0.324 nan 8.360 nan 0.000 0.449 141 I N 0.122 120.648 120.570 -0.073 0.000 2.252 141 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 141 I C 2.061 178.144 176.117 -0.057 0.000 1.102 141 I CA 0.603 61.858 61.300 -0.075 0.000 1.385 141 I CB -0.138 37.797 38.000 -0.109 0.000 1.064 141 I HN 0.002 nan 8.210 nan 0.000 0.414 142 V N 0.685 120.567 119.914 -0.053 0.000 2.343 142 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 142 V C 2.536 178.631 176.094 0.001 0.000 1.051 142 V CA 2.095 64.392 62.300 -0.005 0.000 1.036 142 V CB -0.575 31.279 31.823 0.051 0.000 0.654 142 V HN 0.406 nan 8.190 nan 0.000 0.451 143 E N 0.527 120.729 120.200 0.003 0.000 2.077 143 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 143 E C 1.929 178.524 176.600 -0.007 0.000 0.989 143 E CA 1.588 57.991 56.400 0.005 0.000 0.800 143 E CB -0.416 29.291 29.700 0.011 0.000 0.746 143 E HN 0.595 nan 8.360 nan 0.000 0.452 144 I N -0.243 120.317 120.570 -0.017 0.000 2.163 144 I HA -0.374 3.796 4.170 -0.000 0.000 0.243 144 I C 2.361 178.461 176.117 -0.027 0.000 1.085 144 I CA 1.128 62.413 61.300 -0.025 0.000 1.347 144 I CB -0.275 37.703 38.000 -0.035 0.000 1.044 144 I HN 0.257 nan 8.210 nan 0.000 0.408 145 C N 0.297 119.581 119.300 -0.027 0.000 2.440 145 C HA -0.142 4.317 4.460 -0.000 0.000 0.278 145 C C 2.809 177.789 174.990 -0.017 0.000 1.295 145 C CA 0.667 59.670 59.018 -0.025 0.000 1.738 145 C CB -0.898 26.828 27.740 -0.023 0.000 1.987 145 C HN 0.444 nan 8.230 nan 0.000 0.492 146 K N 1.308 121.701 120.400 -0.011 0.000 2.025 146 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 146 K C 2.264 178.858 176.600 -0.010 0.000 1.049 146 K CA 1.994 58.276 56.287 -0.008 0.000 0.933 146 K CB -0.188 32.310 32.500 -0.002 0.000 0.714 146 K HN 0.522 nan 8.250 nan 0.000 0.438 147 E N 1.142 121.336 120.200 -0.011 0.000 2.204 147 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 147 E C 1.274 177.865 176.600 -0.015 0.000 0.990 147 E CA 1.490 57.883 56.400 -0.011 0.000 0.821 147 E CB -0.487 29.206 29.700 -0.011 0.000 0.750 147 E HN 0.450 nan 8.360 nan 0.000 0.477 148 N N -0.138 118.551 118.700 -0.019 0.000 2.203 148 N HA 0.078 4.818 4.740 -0.000 0.000 0.207 148 N C -0.403 175.096 175.510 -0.018 0.000 1.130 148 N CA 0.705 53.742 53.050 -0.021 0.000 0.861 148 N CB 0.819 39.288 38.487 -0.030 0.000 1.005 148 N HN 0.391 nan 8.380 nan 0.000 0.507 149 D N 0.852 121.244 120.400 -0.014 0.000 2.746 149 D HA -0.160 4.479 4.640 -0.000 0.000 0.236 149 D C -0.898 175.396 176.300 -0.010 0.000 1.129 149 D CA 0.500 54.493 54.000 -0.011 0.000 0.691 149 D CB -1.431 39.363 40.800 -0.009 0.000 1.077 149 D HN 0.334 nan 8.370 nan 0.000 0.432 150 I N 0.195 120.757 120.570 -0.013 0.000 2.377 150 I HA 0.286 4.456 4.170 -0.000 0.000 0.293 150 I C 0.617 176.732 176.117 -0.003 0.000 0.987 150 I CA -1.259 60.032 61.300 -0.014 0.000 1.185 150 I CB 1.819 39.802 38.000 -0.028 0.000 1.341 150 I HN -0.205 nan 8.210 nan 0.000 0.455 151 V N 6.879 126.801 119.914 0.013 0.000 2.470 151 V HA 0.034 4.154 4.120 -0.000 0.000 0.276 151 V C 0.069 176.186 176.094 0.037 0.000 1.040 151 V CA -0.307 62.018 62.300 0.042 0.000 1.008 151 V CB 1.035 32.917 31.823 0.099 0.000 0.990 151 V HN 0.364 nan 8.190 nan 0.000 0.477 152 L N 8.081 129.322 121.223 0.030 0.000 2.278 152 L HA 0.518 4.858 4.340 -0.000 0.000 0.287 152 L C -0.309 176.598 176.870 0.061 0.000 1.072 152 L CA 0.442 55.294 54.840 0.020 0.000 0.819 152 L CB 0.452 42.515 42.059 0.008 0.000 1.176 152 L HN 0.511 nan 8.230 nan 0.000 0.435 153 I N 5.019 125.615 120.570 0.042 0.000 2.355 153 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 153 I C -0.138 175.968 176.117 -0.018 0.000 0.999 153 I CA -0.456 60.882 61.300 0.063 0.000 1.163 153 I CB 1.317 39.336 38.000 0.031 0.000 1.316 153 I HN 0.563 nan 8.210 nan 0.000 0.454 154 E N 4.548 124.745 120.200 -0.004 0.000 2.130 154 E HA 0.090 4.439 4.350 -0.000 0.000 0.284 154 E C -0.774 175.782 176.600 -0.073 0.000 1.018 154 E CA -0.467 55.909 56.400 -0.040 0.000 0.817 154 E CB 1.133 30.882 29.700 0.082 0.000 1.078 154 E HN 0.397 nan 8.360 nan 0.000 0.396 155 D N 2.987 123.314 120.400 -0.122 0.000 2.453 155 D HA 0.144 4.784 4.640 -0.000 0.000 0.223 155 D C -0.292 175.984 176.300 -0.041 0.000 1.183 155 D CA -0.325 53.607 54.000 -0.114 0.000 0.933 155 D CB 0.478 41.186 40.800 -0.153 0.000 1.038 155 D HN 0.401 nan 8.370 nan 0.000 0.513 156 A N 3.342 126.167 122.820 0.009 0.000 2.684 156 A HA 0.528 4.848 4.320 -0.000 0.000 0.288 156 A C 1.803 179.435 177.584 0.079 0.000 1.337 156 A CA 0.236 52.352 52.037 0.132 0.000 0.946 156 A CB -0.203 18.915 19.000 0.197 0.000 1.093 156 A HN 0.582 nan 8.150 nan 0.000 0.543 157 A N 0.550 123.362 122.820 -0.013 0.000 1.948 157 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 157 A C 1.601 179.123 177.584 -0.103 0.000 1.177 157 A CA 1.724 53.731 52.037 -0.050 0.000 0.636 157 A CB -0.213 18.760 19.000 -0.045 0.000 0.815 157 A HN 0.603 nan 8.150 nan 0.000 0.449 158 E N -1.395 118.766 120.200 -0.064 0.000 2.476 158 E HA 0.358 4.708 4.350 -0.000 0.000 0.196 158 E C 0.676 177.222 176.600 -0.091 0.000 1.029 158 E CA 0.383 56.733 56.400 -0.083 0.000 0.896 158 E CB 0.341 30.074 29.700 0.056 0.000 1.012 158 E HN 0.532 nan 8.360 nan 0.000 0.475 159 A N 0.988 123.769 122.820 -0.066 0.000 2.589 159 A HA 0.167 4.487 4.320 -0.000 0.000 0.283 159 A C 0.192 177.719 177.584 -0.094 0.000 1.187 159 A CA -0.450 51.575 52.037 -0.020 0.000 0.957 159 A CB 0.202 19.234 19.000 0.054 0.000 1.175 159 A HN 0.146 nan 8.150 nan 0.000 0.532 160 L N 0.925 121.978 121.223 -0.283 0.000 2.477 160 L HA 0.505 4.845 4.340 -0.000 0.000 0.272 160 L C 1.161 177.818 176.870 -0.354 0.000 1.157 160 L CA 1.872 56.388 54.840 -0.540 0.000 0.889 160 L CB 0.051 41.611 42.059 -0.832 0.000 1.158 160 L HN 0.831 nan 8.230 nan 0.000 0.473 161 G N 2.356 111.062 108.800 -0.155 0.000 2.195 161 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.224 161 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.224 161 G C 0.375 175.465 174.900 0.316 0.000 0.990 161 G CA 0.121 45.344 45.100 0.204 0.000 0.639 161 G HN 0.794 nan 8.290 nan 0.000 0.514 162 S N 0.131 115.882 115.700 0.085 0.000 2.586 162 S HA 0.834 5.304 4.470 -0.000 0.000 0.274 162 S C -0.597 173.975 174.600 -0.047 0.000 1.281 162 S CA -0.091 58.183 58.200 0.123 0.000 1.035 162 S CB 1.117 64.331 63.200 0.024 0.000 0.962 162 S HN 0.320 nan 8.310 nan 0.000 0.512 163 F N 0.926 120.930 119.950 0.090 0.000 2.603 163 F HA 0.495 5.022 4.527 -0.000 0.000 0.317 163 F C -0.669 175.237 175.800 0.176 0.000 1.066 163 F CA -0.984 57.099 58.000 0.139 0.000 0.941 163 F CB 1.441 40.497 39.000 0.092 0.000 1.291 163 F HN 0.571 nan 8.300 nan 0.000 0.472 164 Y N 1.958 122.426 120.300 0.281 0.000 2.346 164 Y HA 0.370 4.920 4.550 -0.000 0.000 0.332 164 Y C -0.160 175.908 175.900 0.280 0.000 0.985 164 Y CA -1.501 56.703 58.100 0.173 0.000 1.112 164 Y CB 1.247 39.670 38.460 -0.060 0.000 1.170 164 Y HN 0.660 nan 8.280 nan 0.000 0.447 165 K N 5.247 125.553 120.400 -0.156 0.000 3.177 165 K HA -0.362 3.958 4.320 -0.000 0.000 0.266 165 K C -0.076 176.598 176.600 0.125 0.000 0.937 165 K CA 1.370 57.622 56.287 -0.060 0.000 0.702 165 K CB -1.479 30.966 32.500 -0.092 0.000 1.365 165 K HN 1.035 nan 8.250 nan 0.000 0.466 166 N N -1.191 117.607 118.700 0.163 0.000 2.753 166 N HA -0.235 4.505 4.740 -0.000 0.000 0.251 166 N C -0.313 175.419 175.510 0.370 0.000 1.097 166 N CA 1.764 54.916 53.050 0.171 0.000 0.786 166 N CB -0.387 38.108 38.487 0.014 0.000 1.137 166 N HN 0.571 nan 8.380 nan 0.000 0.566 167 K N 0.662 121.341 120.400 0.464 0.000 2.270 167 K HA 0.719 5.039 4.320 -0.000 0.000 0.255 167 K C -0.484 176.256 176.600 0.233 0.000 0.936 167 K CA -0.516 55.950 56.287 0.298 0.000 0.809 167 K CB 1.222 33.738 32.500 0.028 0.000 1.131 167 K HN 0.122 nan 8.250 nan 0.000 0.427 168 A N 4.943 127.676 122.820 -0.144 0.000 2.488 168 A HA 0.195 4.515 4.320 -0.000 0.000 0.249 168 A C 0.117 177.652 177.584 -0.082 0.000 1.083 168 A CA -0.337 51.333 52.037 -0.613 0.000 0.768 168 A CB -0.145 18.572 19.000 -0.471 0.000 1.017 168 A HN 0.800 nan 8.150 nan 0.000 0.496 169 L N 2.184 123.353 121.223 -0.090 0.000 2.525 169 L HA 0.274 4.614 4.340 -0.000 0.000 0.278 169 L C 1.576 178.537 176.870 0.151 0.000 1.218 169 L CA 1.373 56.221 54.840 0.014 0.000 0.878 169 L CB 0.091 41.941 42.059 -0.348 0.000 1.127 169 L HN 1.204 nan 8.230 nan 0.000 0.492 170 G N 1.380 110.294 108.800 0.190 0.000 2.238 170 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 170 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 170 G C 0.740 175.662 174.900 0.037 0.000 0.996 170 G CA 0.320 45.445 45.100 0.042 0.000 0.632 170 G HN 0.698 nan 8.290 nan 0.000 0.503 171 T N -2.014 112.579 114.554 0.066 0.000 3.105 171 T HA 0.527 4.877 4.350 -0.000 0.000 0.253 171 T C 1.640 176.228 174.700 -0.186 0.000 1.047 171 T CA 0.769 62.819 62.100 -0.083 0.000 0.944 171 T CB -0.225 68.554 68.868 -0.148 0.000 1.016 171 T HN 0.170 nan 8.240 nan 0.000 0.544 172 F N 2.312 122.242 119.950 -0.033 0.000 2.317 172 F HA 0.425 4.952 4.527 -0.000 0.000 0.293 172 F C 2.026 177.795 175.800 -0.051 0.000 1.085 172 F CA -0.140 57.838 58.000 -0.038 0.000 1.390 172 F CB -0.590 38.383 39.000 -0.046 0.000 1.077 172 F HN 0.321 nan 8.300 nan 0.000 0.517 173 G N -0.491 108.392 108.800 0.138 0.000 2.599 173 G HA2 0.095 4.055 3.960 -0.000 0.000 0.264 173 G HA3 0.095 4.055 3.960 -0.000 0.000 0.264 173 G C 0.614 175.478 174.900 -0.060 0.000 1.200 173 G CA -0.205 44.922 45.100 0.044 0.000 0.896 173 G HN 0.160 nan 8.290 nan 0.000 0.536 174 E N -0.708 119.422 120.200 -0.115 0.000 2.118 174 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 174 E C -0.107 176.124 176.600 -0.616 0.000 0.992 174 E CA 1.023 57.209 56.400 -0.358 0.000 0.804 174 E CB -0.125 29.359 29.700 -0.361 0.000 0.741 174 E HN 0.334 nan 8.360 nan 0.000 0.458 175 F N -1.738 118.188 119.950 -0.040 0.000 2.588 175 F HA 0.681 5.208 4.527 -0.000 0.000 0.314 175 F C 0.457 176.203 175.800 -0.090 0.000 1.069 175 F CA -0.546 57.416 58.000 -0.063 0.000 0.931 175 F CB 2.486 41.450 39.000 -0.059 0.000 1.260 175 F HN -0.106 nan 8.300 nan 0.000 0.465 176 G N 0.552 109.381 108.800 0.048 0.000 2.660 176 G HA2 0.684 4.644 3.960 -0.000 0.000 0.294 176 G HA3 0.684 4.644 3.960 -0.000 0.000 0.294 176 G C -2.291 172.451 174.900 -0.264 0.000 1.369 176 G CA -0.865 44.159 45.100 -0.126 0.000 0.912 176 G HN 0.517 nan 8.290 nan 0.000 0.479 177 V N 0.729 120.429 119.914 -0.357 0.000 2.686 177 V HA 0.532 4.652 4.120 -0.000 0.000 0.306 177 V C -1.286 174.575 176.094 -0.389 0.000 1.065 177 V CA -0.709 61.396 62.300 -0.325 0.000 0.894 177 V CB 1.486 33.211 31.823 -0.163 0.000 1.004 177 V HN 0.745 nan 8.190 nan 0.000 0.424 178 Y N 1.497 121.765 120.300 -0.052 0.000 2.509 178 Y HA 0.722 5.272 4.550 -0.000 0.000 0.341 178 Y C 0.530 176.316 175.900 -0.191 0.000 1.038 178 Y CA -0.627 57.372 58.100 -0.168 0.000 1.089 178 Y CB 2.371 40.712 38.460 -0.199 0.000 1.241 178 Y HN 0.580 nan 8.280 nan 0.000 0.468 179 S N 0.143 115.718 115.700 -0.209 0.000 2.599 179 S HA 0.424 4.894 4.470 -0.000 0.000 0.294 179 S C -0.672 173.584 174.600 -0.574 0.000 1.094 179 S CA -0.419 57.674 58.200 -0.177 0.000 0.931 179 S CB 0.778 63.941 63.200 -0.062 0.000 1.093 179 S HN 0.632 nan 8.310 nan 0.000 0.488 180 Y N 1.602 121.948 120.300 0.076 0.000 2.558 180 Y HA 0.355 4.905 4.550 -0.000 0.000 0.273 180 Y C 1.158 177.099 175.900 0.068 0.000 1.100 180 Y CA 0.057 58.199 58.100 0.070 0.000 1.276 180 Y CB 0.369 38.918 38.460 0.148 0.000 1.196 180 Y HN 0.597 nan 8.280 nan 0.000 0.527 181 N N -0.700 118.101 118.700 0.168 0.000 2.240 181 N HA 0.374 5.114 4.740 -0.000 0.000 0.240 181 N C 0.148 175.761 175.510 0.171 0.000 1.277 181 N CA 0.427 53.582 53.050 0.175 0.000 0.873 181 N CB 1.504 40.092 38.487 0.168 0.000 1.222 181 N HN 0.283 nan 8.380 nan 0.000 0.507 182 G N 1.099 109.997 108.800 0.164 0.000 2.741 182 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.222 182 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.222 182 G C -0.257 174.742 174.900 0.165 0.000 1.364 182 G CA -0.275 44.935 45.100 0.183 0.000 0.866 182 G HN 0.402 nan 8.290 nan 0.000 0.555 183 N N -0.211 118.568 118.700 0.133 0.000 2.177 183 N HA 0.143 4.883 4.740 -0.000 0.000 0.218 183 N C 0.590 176.149 175.510 0.082 0.000 1.182 183 N CA -0.360 52.755 53.050 0.108 0.000 0.882 183 N CB 0.578 39.066 38.487 0.002 0.000 1.052 183 N HN 0.492 nan 8.380 nan 0.000 0.519 184 K N 1.305 121.752 120.400 0.079 0.000 2.518 184 K HA -0.012 4.308 4.320 -0.000 0.000 0.276 184 K C 1.377 178.032 176.600 0.093 0.000 0.974 184 K CA 0.017 56.346 56.287 0.070 0.000 0.986 184 K CB 0.700 33.240 32.500 0.066 0.000 0.901 184 K HN 0.192 nan 8.250 nan 0.000 0.497 185 I N 0.364 120.984 120.570 0.084 0.000 2.454 185 I HA -0.069 4.101 4.170 -0.000 0.000 0.254 185 I C 0.517 176.689 176.117 0.091 0.000 1.156 185 I CA 1.267 62.625 61.300 0.097 0.000 1.433 185 I CB -0.043 38.006 38.000 0.083 0.000 1.082 185 I HN 0.272 nan 8.210 nan 0.000 0.432 186 I N 1.451 122.068 120.570 0.079 0.000 2.499 186 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 186 I C -0.226 175.936 176.117 0.076 0.000 1.048 186 I CA -0.627 60.719 61.300 0.075 0.000 1.062 186 I CB 2.130 40.167 38.000 0.061 0.000 1.238 186 I HN 0.134 nan 8.210 nan 0.000 0.426 187 T N -0.220 114.384 114.554 0.084 0.000 2.940 187 T HA 0.318 4.668 4.350 -0.000 0.000 0.288 187 T C 0.819 175.563 174.700 0.074 0.000 1.033 187 T CA -0.547 61.603 62.100 0.085 0.000 1.033 187 T CB 1.891 70.822 68.868 0.105 0.000 1.079 187 T HN 0.501 nan 8.240 nan 0.000 0.496 188 T N 1.296 115.891 114.554 0.068 0.000 2.652 188 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 188 T C 1.148 175.880 174.700 0.054 0.000 1.039 188 T CA 1.687 63.820 62.100 0.055 0.000 1.153 188 T CB -0.262 68.636 68.868 0.050 0.000 0.863 188 T HN 0.720 nan 8.240 nan 0.000 0.428 189 S N -1.319 114.420 115.700 0.065 0.000 2.795 189 S HA 0.746 5.216 4.470 -0.000 0.000 0.308 189 S C -0.416 174.238 174.600 0.090 0.000 1.098 189 S CA -0.114 58.122 58.200 0.060 0.000 0.934 189 S CB 1.593 64.817 63.200 0.040 0.000 1.300 189 S HN 0.597 nan 8.310 nan 0.000 0.566 190 G N -1.578 107.281 108.800 0.099 0.000 2.576 190 G HA2 0.625 4.585 3.960 -0.000 0.000 0.290 190 G HA3 0.625 4.585 3.960 -0.000 0.000 0.290 190 G C -0.437 174.562 174.900 0.165 0.000 1.442 190 G CA 0.002 45.184 45.100 0.137 0.000 0.792 190 G HN 1.589 nan 8.290 nan 0.000 0.491 191 G N -1.953 106.976 108.800 0.215 0.000 2.337 191 G HA2 0.686 4.646 3.960 -0.000 0.000 0.310 191 G HA3 0.686 4.646 3.960 -0.000 0.000 0.310 191 G C -0.407 174.714 174.900 0.369 0.000 1.534 191 G CA 0.277 45.536 45.100 0.265 0.000 0.982 191 G HN 1.948 nan 8.290 nan 0.000 0.672 192 G N -1.123 107.853 108.800 0.295 0.000 2.672 192 G HA2 0.796 4.756 3.960 -0.000 0.000 0.292 192 G HA3 0.796 4.756 3.960 -0.000 0.000 0.292 192 G C -1.234 173.795 174.900 0.214 0.000 1.375 192 G CA -0.715 44.558 45.100 0.289 0.000 0.890 192 G HN 1.135 nan 8.290 nan 0.000 0.476 193 M N 0.784 120.512 119.600 0.213 0.000 2.326 193 M HA 0.651 5.131 4.480 -0.000 0.000 0.306 193 M C -1.699 174.599 176.300 -0.003 0.000 1.054 193 M CA -0.983 54.358 55.300 0.068 0.000 0.922 193 M CB 1.965 34.640 32.600 0.125 0.000 1.632 193 M HN 0.462 nan 8.290 nan 0.000 0.436 194 L N 7.388 128.597 121.223 -0.023 0.000 2.272 194 L HA 0.761 5.101 4.340 -0.000 0.000 0.289 194 L C -1.057 175.814 176.870 0.000 0.000 1.032 194 L CA -0.300 54.525 54.840 -0.024 0.000 0.810 194 L CB 0.557 42.620 42.059 0.007 0.000 1.205 194 L HN 0.792 nan 8.230 nan 0.000 0.422 195 I N 1.743 122.296 120.570 -0.029 0.000 2.982 195 I HA 1.092 5.262 4.170 -0.000 0.000 0.312 195 I C 0.131 176.267 176.117 0.031 0.000 1.041 195 I CA -0.565 60.731 61.300 -0.006 0.000 1.053 195 I CB 2.084 40.062 38.000 -0.037 0.000 1.248 195 I HN 0.693 nan 8.210 nan 0.000 0.471 196 G N 2.223 111.010 108.800 -0.021 0.000 2.451 196 G HA2 0.258 4.217 3.960 -0.000 0.000 0.292 196 G HA3 0.258 4.217 3.960 -0.000 0.000 0.292 196 G C -0.638 174.166 174.900 -0.160 0.000 1.427 196 G CA -0.712 44.308 45.100 -0.133 0.000 0.792 196 G HN 0.658 nan 8.290 nan 0.000 0.498 197 K N -0.626 119.626 120.400 -0.246 0.000 2.243 197 K HA 0.060 4.380 4.320 -0.000 0.000 0.201 197 K C 0.619 177.126 176.600 -0.154 0.000 1.051 197 K CA 0.244 56.422 56.287 -0.181 0.000 0.970 197 K CB 0.178 32.560 32.500 -0.196 0.000 0.755 197 K HN 0.343 nan 8.250 nan 0.000 0.465 198 N N 1.429 120.014 118.700 -0.190 0.000 2.469 198 N HA 0.017 4.757 4.740 -0.000 0.000 0.253 198 N C 0.286 175.753 175.510 -0.072 0.000 0.970 198 N CA 0.075 53.049 53.050 -0.126 0.000 0.940 198 N CB 1.517 39.919 38.487 -0.143 0.000 1.128 198 N HN -0.026 nan 8.380 nan 0.000 0.503 199 K N 3.057 123.427 120.400 -0.049 0.000 2.044 199 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 199 K C 1.396 177.988 176.600 -0.013 0.000 1.049 199 K CA 1.607 57.878 56.287 -0.026 0.000 0.927 199 K CB 0.086 32.569 32.500 -0.028 0.000 0.713 199 K HN 0.653 nan 8.250 nan 0.000 0.443 200 E N 0.393 120.580 120.200 -0.021 0.000 2.110 200 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 200 E C 1.718 178.324 176.600 0.010 0.000 0.988 200 E CA 1.315 57.702 56.400 -0.022 0.000 0.804 200 E CB 0.176 29.856 29.700 -0.033 0.000 0.745 200 E HN 0.266 nan 8.360 nan 0.000 0.458 201 K N 0.108 120.534 120.400 0.042 0.000 2.097 201 K HA -0.079 4.240 4.320 -0.000 0.000 0.205 201 K C 2.068 178.790 176.600 0.202 0.000 1.050 201 K CA 0.914 57.288 56.287 0.146 0.000 0.938 201 K CB 0.050 32.665 32.500 0.191 0.000 0.718 201 K HN 0.210 nan 8.250 nan 0.000 0.442 202 I N 1.542 122.202 120.570 0.150 0.000 2.439 202 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 202 I C 1.910 178.092 176.117 0.109 0.000 1.139 202 I CA 1.298 62.693 61.300 0.159 0.000 1.438 202 I CB -0.694 37.369 38.000 0.105 0.000 1.085 202 I HN 0.162 nan 8.210 nan 0.000 0.427 203 E N 0.825 121.063 120.200 0.063 0.000 2.204 203 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 203 E C 2.023 178.651 176.600 0.047 0.000 0.989 203 E CA 0.768 57.193 56.400 0.042 0.000 0.824 203 E CB -0.091 29.611 29.700 0.002 0.000 0.756 203 E HN 0.299 nan 8.360 nan 0.000 0.477 204 K N 1.304 121.720 120.400 0.028 0.000 2.057 204 K HA 0.004 4.324 4.320 -0.000 0.000 0.206 204 K C 1.930 178.600 176.600 0.116 0.000 1.050 204 K CA 1.323 57.596 56.287 -0.023 0.000 0.935 204 K CB -0.420 32.056 32.500 -0.039 0.000 0.715 204 K HN 0.036 nan 8.250 nan 0.000 0.439 205 A N 1.010 123.946 122.820 0.194 0.000 1.908 205 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 205 A C 2.251 179.972 177.584 0.229 0.000 1.181 205 A CA 1.910 54.100 52.037 0.256 0.000 0.627 205 A CB -0.649 18.453 19.000 0.172 0.000 0.818 205 A HN 0.416 nan 8.150 nan 0.000 0.445 206 R N -1.454 119.146 120.500 0.167 0.000 2.081 206 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 206 R C 2.019 178.411 176.300 0.154 0.000 1.131 206 R CA 1.912 58.098 56.100 0.143 0.000 0.960 206 R CB -0.508 29.853 30.300 0.102 0.000 0.856 206 R HN 0.549 nan 8.270 nan 0.000 0.436 207 F N 0.357 120.286 119.950 -0.036 0.000 2.091 207 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 207 F C 1.570 177.346 175.800 -0.039 0.000 1.103 207 F CA 1.692 59.632 58.000 -0.100 0.000 1.228 207 F CB -0.565 38.295 39.000 -0.234 0.000 0.984 207 F HN 0.061 nan 8.300 nan 0.000 0.477 208 Y N 0.367 120.660 120.300 -0.012 0.000 2.274 208 Y HA -0.223 4.327 4.550 -0.000 0.000 0.290 208 Y C 2.868 178.763 175.900 -0.008 0.000 1.145 208 Y CA 0.847 58.881 58.100 -0.109 0.000 1.203 208 Y CB -0.410 38.139 38.460 0.149 0.000 0.984 208 Y HN 0.282 nan 8.280 nan 0.000 0.533 209 S N -0.994 114.843 115.700 0.230 0.000 2.515 209 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 209 S C 1.134 175.805 174.600 0.119 0.000 0.987 209 S CA 0.954 59.292 58.200 0.231 0.000 0.936 209 S CB -0.619 62.724 63.200 0.238 0.000 0.766 209 S HN 0.374 nan 8.310 nan 0.000 0.528 210 T N -1.430 113.140 114.554 0.027 0.000 3.448 210 T HA 0.419 4.769 4.350 -0.000 0.000 0.271 210 T C -0.137 174.528 174.700 -0.058 0.000 1.002 210 T CA -0.631 61.471 62.100 0.003 0.000 0.995 210 T CB 0.194 69.076 68.868 0.022 0.000 1.153 210 T HN 0.152 nan 8.240 nan 0.000 0.510 211 Q N 0.378 120.111 119.800 -0.112 0.000 2.493 211 Q HA -0.252 4.087 4.340 -0.000 0.000 0.260 211 Q C 0.810 176.693 176.000 -0.195 0.000 0.905 211 Q CA 0.825 56.541 55.803 -0.144 0.000 1.140 211 Q CB -2.602 26.113 28.738 -0.038 0.000 1.435 211 Q HN 1.808 nan 8.270 nan 0.000 0.581 212 A N -0.011 122.495 122.820 -0.522 0.000 2.610 212 A HA -0.279 4.041 4.320 -0.000 0.000 0.299 212 A C 0.201 177.552 177.584 -0.388 0.000 1.487 212 A CA 1.603 52.950 52.037 -1.150 0.000 0.743 212 A CB -1.163 17.424 19.000 -0.688 0.000 1.070 212 A HN 0.362 nan 8.150 nan 0.000 0.439 213 R N 0.385 120.745 120.500 -0.234 0.000 2.340 213 R HA 0.332 4.672 4.340 -0.000 0.000 0.300 213 R C 0.177 176.468 176.300 -0.015 0.000 1.069 213 R CA -0.614 55.398 56.100 -0.147 0.000 0.984 213 R CB 0.599 30.797 30.300 -0.169 0.000 1.003 213 R HN 0.570 nan 8.270 nan 0.000 0.459 214 E N 1.505 121.637 120.200 -0.112 0.000 2.392 214 E HA -0.043 4.307 4.350 -0.000 0.000 0.259 214 E C -0.095 176.413 176.600 -0.152 0.000 1.108 214 E CA -0.251 56.109 56.400 -0.068 0.000 0.916 214 E CB 0.510 30.143 29.700 -0.112 0.000 0.989 214 E HN 0.327 nan 8.360 nan 0.000 0.432 215 N N 1.295 119.928 118.700 -0.111 0.000 2.671 215 N HA 0.050 4.790 4.740 -0.000 0.000 0.274 215 N C -1.222 174.195 175.510 -0.155 0.000 1.188 215 N CA -0.117 52.860 53.050 -0.121 0.000 1.065 215 N CB -0.621 37.818 38.487 -0.080 0.000 1.415 215 N HN 0.421 nan 8.380 nan 0.000 0.511 216 C N 0.447 119.607 119.300 -0.234 0.000 3.320 216 C HA 0.389 4.849 4.460 -0.000 0.000 0.335 216 C C 1.469 176.295 174.990 -0.273 0.000 1.430 216 C CA -1.140 57.735 59.018 -0.239 0.000 1.271 216 C CB 0.076 27.633 27.740 -0.305 0.000 1.609 216 C HN 0.413 nan 8.230 nan 0.000 0.457 217 L N 1.786 122.918 121.223 -0.151 0.000 2.027 217 L HA 0.095 4.435 4.340 -0.000 0.000 0.206 217 L C 1.641 178.458 176.870 -0.088 0.000 1.074 217 L CA 2.044 56.838 54.840 -0.077 0.000 0.745 217 L CB -0.756 41.320 42.059 0.029 0.000 0.898 217 L HN 0.949 nan 8.230 nan 0.000 0.433 218 H N -2.297 116.737 119.070 -0.060 0.000 2.509 218 H HA 0.121 4.677 4.556 -0.000 0.000 0.360 218 H C -1.086 174.185 175.328 -0.095 0.000 1.398 218 H CA -0.751 55.302 56.048 0.009 0.000 1.429 218 H CB -0.311 29.479 29.762 0.047 0.000 1.611 218 H HN 0.103 nan 8.280 nan 0.000 0.606 219 Y N 0.017 120.318 120.300 0.002 0.000 2.383 219 Y HA 0.249 4.799 4.550 -0.000 0.000 0.344 219 Y C 0.262 176.068 175.900 -0.156 0.000 0.986 219 Y CA -0.197 57.835 58.100 -0.114 0.000 1.175 219 Y CB 0.912 39.437 38.460 0.108 0.000 1.152 219 Y HN 0.676 nan 8.280 nan 0.000 0.511 220 E N 2.830 122.770 120.200 -0.433 0.000 2.256 220 E HA 0.402 4.752 4.350 -0.000 0.000 0.268 220 E C -1.707 174.566 176.600 -0.545 0.000 0.877 220 E CA -0.680 55.552 56.400 -0.280 0.000 0.757 220 E CB 0.860 30.454 29.700 -0.176 0.000 1.183 220 E HN 0.521 nan 8.360 nan 0.000 0.418 221 H N 5.453 124.577 119.070 0.090 0.000 2.744 221 H HA 0.273 4.829 4.556 -0.000 0.000 0.339 221 H C 0.320 175.711 175.328 0.105 0.000 1.004 221 H CA -0.392 55.712 56.048 0.094 0.000 1.257 221 H CB 1.373 31.183 29.762 0.080 0.000 1.552 221 H HN 0.491 nan 8.280 nan 0.000 0.522 222 L N 0.576 121.923 121.223 0.208 0.000 2.446 222 L HA 0.094 4.434 4.340 -0.000 0.000 0.219 222 L C 0.544 177.531 176.870 0.194 0.000 1.116 222 L CA 0.937 55.877 54.840 0.167 0.000 0.844 222 L CB 0.289 42.417 42.059 0.115 0.000 0.970 222 L HN 0.464 nan 8.230 nan 0.000 0.457 223 D N -1.867 118.684 120.400 0.252 0.000 2.664 223 D HA 0.235 4.875 4.640 -0.000 0.000 0.292 223 D C -1.437 174.954 176.300 0.152 0.000 1.214 223 D CA -0.452 53.672 54.000 0.207 0.000 0.932 223 D CB 1.795 42.767 40.800 0.286 0.000 1.420 223 D HN -0.110 nan 8.370 nan 0.000 0.471 224 Y N -0.951 119.375 120.300 0.043 0.000 2.457 224 Y HA 0.803 5.353 4.550 -0.000 0.000 0.333 224 Y C 0.131 175.868 175.900 -0.272 0.000 1.119 224 Y CA -0.528 57.484 58.100 -0.147 0.000 1.143 224 Y CB 1.589 39.930 38.460 -0.199 0.000 1.230 224 Y HN 0.324 nan 8.280 nan 0.000 0.469 225 G N 1.020 109.573 108.800 -0.411 0.000 3.214 225 G HA2 0.563 4.523 3.960 -0.000 0.000 0.188 225 G HA3 0.563 4.523 3.960 -0.000 0.000 0.188 225 G C -2.003 172.247 174.900 -1.083 0.000 1.126 225 G CA -0.976 43.650 45.100 -0.790 0.000 0.796 225 G HN 0.631 nan 8.290 nan 0.000 0.631 226 Y N -1.341 118.814 120.300 -0.242 0.000 2.644 226 Y HA 0.547 5.097 4.550 -0.000 0.000 0.338 226 Y C -0.433 175.277 175.900 -0.317 0.000 1.119 226 Y CA -1.174 56.656 58.100 -0.450 0.000 1.060 226 Y CB 1.907 39.699 38.460 -1.113 0.000 1.294 226 Y HN 0.372 nan 8.280 nan 0.000 0.472 227 N N 0.961 119.579 118.700 -0.136 0.000 2.955 227 N HA 0.188 4.928 4.740 -0.000 0.000 0.242 227 N C -1.076 174.517 175.510 0.138 0.000 1.123 227 N CA -0.033 53.019 53.050 0.004 0.000 0.949 227 N CB -0.280 38.225 38.487 0.030 0.000 1.214 227 N HN 0.772 nan 8.380 nan 0.000 0.504 228 Y N 0.444 120.820 120.300 0.127 0.000 2.481 228 Y HA 0.260 4.810 4.550 -0.000 0.000 0.247 228 Y C 0.758 176.710 175.900 0.086 0.000 1.151 228 Y CA -0.848 57.309 58.100 0.095 0.000 1.238 228 Y CB 0.864 39.367 38.460 0.072 0.000 1.179 228 Y HN 0.190 nan 8.280 nan 0.000 0.524 229 R N 1.808 122.450 120.500 0.237 0.000 2.537 229 R HA 0.123 4.463 4.340 -0.000 0.000 0.280 229 R C -0.646 175.746 176.300 0.153 0.000 1.058 229 R CA -0.236 55.965 56.100 0.169 0.000 1.057 229 R CB 0.189 30.567 30.300 0.132 0.000 0.973 229 R HN 0.077 nan 8.270 nan 0.000 0.438 230 L N 3.054 124.363 121.223 0.143 0.000 2.456 230 L HA 0.183 4.523 4.340 -0.000 0.000 0.272 230 L C -0.136 176.812 176.870 0.131 0.000 1.189 230 L CA 0.713 55.639 54.840 0.144 0.000 0.846 230 L CB 0.859 43.021 42.059 0.172 0.000 1.111 230 L HN 0.863 nan 8.230 nan 0.000 0.475 231 S N 3.000 118.771 115.700 0.117 0.000 2.585 231 S HA 0.077 4.547 4.470 -0.000 0.000 0.273 231 S C 0.999 175.663 174.600 0.107 0.000 1.339 231 S CA -0.043 58.221 58.200 0.108 0.000 1.028 231 S CB 0.551 63.810 63.200 0.098 0.000 0.906 231 S HN 0.790 nan 8.310 nan 0.000 0.528 232 N N 2.016 120.786 118.700 0.117 0.000 2.166 232 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 232 N C 1.448 177.005 175.510 0.077 0.000 1.019 232 N CA 1.476 54.606 53.050 0.133 0.000 0.856 232 N CB -0.728 37.855 38.487 0.161 0.000 0.993 232 N HN 0.505 nan 8.380 nan 0.000 0.426 233 V N 0.803 120.753 119.914 0.059 0.000 2.343 233 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 233 V C 2.206 178.259 176.094 -0.069 0.000 1.051 233 V CA 1.304 63.591 62.300 -0.023 0.000 1.036 233 V CB -0.452 31.405 31.823 0.056 0.000 0.654 233 V HN 0.340 nan 8.190 nan 0.000 0.451 234 L N 0.118 121.330 121.223 -0.019 0.000 2.240 234 L HA 0.042 4.382 4.340 -0.000 0.000 0.211 234 L C 2.593 179.374 176.870 -0.149 0.000 1.106 234 L CA 1.186 55.990 54.840 -0.059 0.000 0.793 234 L CB -1.058 41.006 42.059 0.007 0.000 0.927 234 L HN 0.461 nan 8.230 nan 0.000 0.446 235 G N 0.148 108.915 108.800 -0.056 0.000 2.418 235 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 235 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 235 G C 1.807 176.601 174.900 -0.176 0.000 1.158 235 G CA 0.827 45.896 45.100 -0.051 0.000 0.771 235 G HN 0.438 nan 8.290 nan 0.000 0.545 236 A N 0.813 123.540 122.820 -0.154 0.000 1.902 236 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 236 A C 2.400 179.860 177.584 -0.207 0.000 1.181 236 A CA 1.335 53.172 52.037 -0.334 0.000 0.623 236 A CB -0.362 18.241 19.000 -0.662 0.000 0.818 236 A HN 0.382 nan 8.150 nan 0.000 0.443 237 I N -0.356 120.070 120.570 -0.240 0.000 2.226 237 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 237 I C 2.718 178.634 176.117 -0.335 0.000 1.100 237 I CA 1.064 62.239 61.300 -0.208 0.000 1.374 237 I CB -0.681 37.220 38.000 -0.166 0.000 1.057 237 I HN 0.401 nan 8.210 nan 0.000 0.413 238 G N 0.664 109.031 108.800 -0.721 0.000 2.446 238 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 238 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 238 G C 1.720 176.096 174.900 -0.874 0.000 1.168 238 G CA 1.031 45.240 45.100 -1.485 0.000 0.771 238 G HN 0.239 nan 8.290 nan 0.000 0.551 239 V N 1.656 121.281 119.914 -0.482 0.000 2.287 239 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 239 V C 3.365 179.531 176.094 0.119 0.000 1.053 239 V CA 2.206 64.501 62.300 -0.008 0.000 1.027 239 V CB -1.019 30.847 31.823 0.072 0.000 0.646 239 V HN 0.500 nan 8.190 nan 0.000 0.447 240 A N -0.930 121.990 122.820 0.166 0.000 1.908 240 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 240 A C 2.169 179.793 177.584 0.067 0.000 1.181 240 A CA 2.156 54.281 52.037 0.147 0.000 0.627 240 A CB -0.515 18.506 19.000 0.035 0.000 0.818 240 A HN 0.657 nan 8.150 nan 0.000 0.445 241 Q N -1.359 118.453 119.800 0.019 0.000 2.119 241 Q HA -0.097 4.243 4.340 -0.000 0.000 0.201 241 Q C 2.133 178.197 176.000 0.108 0.000 0.972 241 Q CA 1.392 57.238 55.803 0.072 0.000 0.847 241 Q CB -0.230 28.568 28.738 0.099 0.000 0.903 241 Q HN 0.544 nan 8.270 nan 0.000 0.433 242 M N 0.350 120.019 119.600 0.115 0.000 2.229 242 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 242 M C 1.563 177.926 176.300 0.105 0.000 1.063 242 M CA 1.418 56.791 55.300 0.121 0.000 1.114 242 M CB -0.590 32.128 32.600 0.195 0.000 1.387 242 M HN 0.231 nan 8.290 nan 0.000 0.420 243 E N 0.103 120.379 120.200 0.127 0.000 2.268 243 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 243 E C 1.707 178.372 176.600 0.107 0.000 0.995 243 E CA 1.262 57.740 56.400 0.130 0.000 0.836 243 E CB 0.088 29.876 29.700 0.147 0.000 0.763 243 E HN 0.498 nan 8.360 nan 0.000 0.491 244 V N -1.562 118.409 119.914 0.096 0.000 3.528 244 V HA 0.115 4.235 4.120 -0.000 0.000 0.294 244 V C 1.690 177.847 176.094 0.106 0.000 1.404 244 V CA -0.131 62.224 62.300 0.092 0.000 1.065 244 V CB 0.086 31.956 31.823 0.078 0.000 0.904 244 V HN 0.069 nan 8.190 nan 0.000 0.435 245 L N 1.611 122.884 121.223 0.084 0.000 1.990 245 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 245 L C 2.441 179.380 176.870 0.114 0.000 1.072 245 L CA 2.892 57.768 54.840 0.060 0.000 0.755 245 L CB -0.620 41.335 42.059 -0.174 0.000 0.889 245 L HN 0.529 nan 8.230 nan 0.000 0.432 246 E N -0.602 119.681 120.200 0.138 0.000 2.072 246 E HA -0.239 4.110 4.350 -0.000 0.000 0.191 246 E C 2.175 178.860 176.600 0.141 0.000 0.985 246 E CA 1.581 58.102 56.400 0.203 0.000 0.801 246 E CB -0.254 29.605 29.700 0.266 0.000 0.750 246 E HN 0.686 nan 8.360 nan 0.000 0.452 247 Q N -0.167 119.700 119.800 0.110 0.000 2.096 247 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 247 Q C 2.348 178.386 176.000 0.063 0.000 0.982 247 Q CA 1.650 57.498 55.803 0.074 0.000 0.850 247 Q CB -0.145 28.631 28.738 0.063 0.000 0.901 247 Q HN 0.188 nan 8.270 nan 0.000 0.422 248 R N -0.144 120.412 120.500 0.093 0.000 2.075 248 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 248 R C 2.330 178.661 176.300 0.052 0.000 1.126 248 R CA 1.287 57.425 56.100 0.063 0.000 0.963 248 R CB -0.427 29.965 30.300 0.153 0.000 0.858 248 R HN 0.141 nan 8.270 nan 0.000 0.435 249 V N 1.882 121.906 119.914 0.183 0.000 2.332 249 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 249 V C 2.400 178.532 176.094 0.062 0.000 1.055 249 V CA 1.671 64.088 62.300 0.194 0.000 1.038 249 V CB -0.439 31.537 31.823 0.256 0.000 0.651 249 V HN 0.283 nan 8.190 nan 0.000 0.450 250 L N -0.328 120.919 121.223 0.041 0.000 2.083 250 L HA -0.192 4.147 4.340 -0.000 0.000 0.209 250 L C 2.593 179.413 176.870 -0.083 0.000 1.083 250 L CA 1.618 56.449 54.840 -0.015 0.000 0.752 250 L CB -0.589 41.468 42.059 -0.004 0.000 0.899 250 L HN 0.286 nan 8.230 nan 0.000 0.433 251 K N 0.548 120.899 120.400 -0.082 0.000 2.025 251 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 251 K C 2.094 178.570 176.600 -0.207 0.000 1.049 251 K CA 1.332 57.532 56.287 -0.145 0.000 0.933 251 K CB -0.035 32.411 32.500 -0.089 0.000 0.714 251 K HN -0.033 nan 8.250 nan 0.000 0.438 252 K N 0.537 120.832 120.400 -0.176 0.000 2.074 252 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 252 K C 2.260 178.786 176.600 -0.122 0.000 1.048 252 K CA 1.652 57.834 56.287 -0.175 0.000 0.926 252 K CB -0.260 32.124 32.500 -0.192 0.000 0.713 252 K HN 0.231 nan 8.250 nan 0.000 0.444 253 R N 0.791 121.222 120.500 -0.116 0.000 2.115 253 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 253 R C 2.299 178.471 176.300 -0.212 0.000 1.100 253 R CA 0.893 56.931 56.100 -0.104 0.000 0.980 253 R CB -0.053 30.199 30.300 -0.080 0.000 0.875 253 R HN 0.346 nan 8.270 nan 0.000 0.445 254 E N 0.696 120.662 120.200 -0.391 0.000 2.051 254 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 254 E C 2.004 177.887 176.600 -1.194 0.000 0.991 254 E CA 1.104 57.019 56.400 -0.807 0.000 0.799 254 E CB -0.085 29.069 29.700 -0.910 0.000 0.748 254 E HN 0.300 nan 8.360 nan 0.000 0.449 255 I N 0.390 120.481 120.570 -0.798 0.000 2.208 255 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 255 I C 2.401 178.402 176.117 -0.193 0.000 1.097 255 I CA 1.176 62.207 61.300 -0.448 0.000 1.363 255 I CB -0.282 37.637 38.000 -0.136 0.000 1.051 255 I HN 0.147 nan 8.210 nan 0.000 0.413 256 Y N 1.877 122.062 120.300 -0.192 0.000 2.128 256 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 256 Y C 2.563 178.333 175.900 -0.217 0.000 1.154 256 Y CA 1.755 59.816 58.100 -0.066 0.000 1.149 256 Y CB -0.082 38.342 38.460 -0.060 0.000 0.976 256 Y HN 0.111 nan 8.280 nan 0.000 0.505 257 E N -0.514 119.553 120.200 -0.223 0.000 2.077 257 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 257 E C 2.035 178.400 176.600 -0.392 0.000 0.989 257 E CA 1.349 57.558 56.400 -0.318 0.000 0.800 257 E CB -0.707 28.837 29.700 -0.260 0.000 0.746 257 E HN 0.615 nan 8.360 nan 0.000 0.452 258 W N 0.478 121.495 121.300 -0.471 0.000 2.355 258 W HA -0.150 4.510 4.660 -0.000 0.000 0.309 258 W C 2.296 178.218 176.519 -0.994 0.000 1.206 258 W CA 0.588 57.441 57.345 -0.821 0.000 1.284 258 W CB -1.632 27.463 29.460 -0.608 0.000 1.145 258 W HN 0.231 nan 8.180 nan 0.000 0.502 259 Y N 0.498 120.584 120.300 -0.357 0.000 2.128 259 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 259 Y C 2.687 178.161 175.900 -0.709 0.000 1.154 259 Y CA 2.107 59.999 58.100 -0.347 0.000 1.149 259 Y CB -0.614 37.709 38.460 -0.229 0.000 0.976 259 Y HN -0.108 nan 8.280 nan 0.000 0.505 260 K N 0.567 120.324 120.400 -1.073 0.000 2.032 260 K HA -0.295 4.025 4.320 -0.000 0.000 0.209 260 K C 2.103 178.385 176.600 -0.531 0.000 1.048 260 K CA 1.947 57.423 56.287 -1.352 0.000 0.927 260 K CB -0.187 31.666 32.500 -1.079 0.000 0.712 260 K HN 0.374 nan 8.250 nan 0.000 0.441 261 E N -0.501 119.433 120.200 -0.443 0.000 2.058 261 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 261 E C 1.662 178.260 176.600 -0.003 0.000 0.997 261 E CA 1.485 57.736 56.400 -0.249 0.000 0.801 261 E CB -0.086 29.398 29.700 -0.360 0.000 0.746 261 E HN 0.255 nan 8.360 nan 0.000 0.450 262 F N 0.040 120.009 119.950 0.033 0.000 2.367 262 F HA 0.100 4.627 4.527 -0.000 0.000 0.298 262 F C 1.880 177.762 175.800 0.136 0.000 1.094 262 F CA 0.658 58.700 58.000 0.070 0.000 1.409 262 F CB -0.051 38.966 39.000 0.028 0.000 1.064 262 F HN 0.060 nan 8.300 nan 0.000 0.528 263 L N -1.455 119.975 121.223 0.344 0.000 2.966 263 L HA 0.320 4.660 4.340 -0.000 0.000 0.262 263 L C 2.176 179.402 176.870 0.594 0.000 1.165 263 L CA 0.240 55.374 54.840 0.490 0.000 0.978 263 L CB -0.131 42.211 42.059 0.472 0.000 1.337 263 L HN 0.073 nan 8.230 nan 0.000 0.563 264 G N 0.197 109.227 108.800 0.385 0.000 2.625 264 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.214 264 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.214 264 G C 1.351 176.402 174.900 0.251 0.000 1.132 264 G CA 1.047 46.366 45.100 0.367 0.000 0.782 264 G HN 0.480 nan 8.290 nan 0.000 0.538 265 E N -0.136 120.180 120.200 0.193 0.000 2.230 265 E HA 0.102 4.452 4.350 -0.000 0.000 0.192 265 E C 1.777 178.199 176.600 -0.296 0.000 0.987 265 E CA 0.636 56.981 56.400 -0.092 0.000 0.841 265 E CB -0.455 29.107 29.700 -0.230 0.000 0.783 265 E HN 0.651 nan 8.360 nan 0.000 0.481 266 Y N -2.344 118.036 120.300 0.134 0.000 2.467 266 Y HA 0.452 5.002 4.550 -0.000 0.000 0.259 266 Y C 0.210 175.982 175.900 -0.214 0.000 1.084 266 Y CA -0.687 57.384 58.100 -0.049 0.000 1.275 266 Y CB 0.888 39.294 38.460 -0.089 0.000 1.208 266 Y HN 0.163 nan 8.280 nan 0.000 0.511 267 F N -0.178 119.879 119.950 0.179 0.000 2.508 267 F HA 0.513 5.040 4.527 -0.000 0.000 0.325 267 F C 0.180 175.949 175.800 -0.052 0.000 1.090 267 F CA -1.061 56.924 58.000 -0.025 0.000 0.945 267 F CB 1.657 40.545 39.000 -0.186 0.000 1.156 267 F HN -0.405 nan 8.300 nan 0.000 0.463 268 S N 2.596 118.315 115.700 0.032 0.000 2.480 268 S HA 0.526 4.995 4.470 -0.000 0.000 0.286 268 S C -1.001 173.477 174.600 -0.203 0.000 1.180 268 S CA -0.449 57.794 58.200 0.071 0.000 1.075 268 S CB 0.413 63.751 63.200 0.231 0.000 0.996 268 S HN 0.359 nan 8.310 nan 0.000 0.487 269 F N 2.469 122.462 119.950 0.071 0.000 2.359 269 F HA 0.376 4.903 4.527 -0.000 0.000 0.370 269 F C 0.043 175.896 175.800 0.087 0.000 1.077 269 F CA -0.669 57.364 58.000 0.054 0.000 1.136 269 F CB 0.354 39.325 39.000 -0.048 0.000 1.387 269 F HN 0.314 nan 8.300 nan 0.000 0.468 270 L N 3.232 124.504 121.223 0.081 0.000 2.490 270 L HA 0.066 4.406 4.340 -0.000 0.000 0.274 270 L C 0.253 177.151 176.870 0.046 0.000 1.201 270 L CA -0.069 54.775 54.840 0.007 0.000 0.869 270 L CB 0.181 42.116 42.059 -0.207 0.000 1.123 270 L HN 0.395 nan 8.230 nan 0.000 0.484 271 D N 2.466 122.906 120.400 0.066 0.000 2.399 271 D HA 0.039 4.679 4.640 -0.000 0.000 0.241 271 D C 0.252 176.550 176.300 -0.004 0.000 1.133 271 D CA -0.179 53.857 54.000 0.059 0.000 0.890 271 D CB 0.630 41.467 40.800 0.063 0.000 1.201 271 D HN 0.480 nan 8.370 nan 0.000 0.432 272 E N 1.142 121.332 120.200 -0.017 0.000 2.418 272 E HA 0.041 4.391 4.350 -0.000 0.000 0.261 272 E C -0.235 176.367 176.600 0.004 0.000 1.070 272 E CA -0.765 55.620 56.400 -0.025 0.000 0.931 272 E CB 0.527 30.204 29.700 -0.038 0.000 0.954 272 E HN 0.106 nan 8.360 nan 0.000 0.439 273 L N 1.921 123.158 121.223 0.023 0.000 2.506 273 L HA 0.015 4.355 4.340 -0.000 0.000 0.281 273 L C 0.949 177.813 176.870 -0.010 0.000 1.228 273 L CA 1.174 56.032 54.840 0.030 0.000 0.850 273 L CB -0.445 41.663 42.059 0.080 0.000 1.110 273 L HN 0.857 nan 8.230 nan 0.000 0.496 274 E N 3.207 123.396 120.200 -0.018 0.000 2.529 274 E HA 0.000 4.350 4.350 -0.000 0.000 0.259 274 E C 0.769 177.310 176.600 -0.098 0.000 0.966 274 E CA 0.450 56.825 56.400 -0.042 0.000 0.937 274 E CB -0.574 29.108 29.700 -0.031 0.000 0.923 274 E HN 0.685 nan 8.360 nan 0.000 0.468 275 N N -0.254 118.395 118.700 -0.086 0.000 2.741 275 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 275 N C -0.094 175.330 175.510 -0.145 0.000 1.115 275 N CA 1.341 54.322 53.050 -0.114 0.000 0.724 275 N CB -1.805 36.596 38.487 -0.143 0.000 1.090 275 N HN 1.155 nan 8.380 nan 0.000 0.558 276 S N -0.556 115.092 115.700 -0.086 0.000 2.689 276 S HA 0.702 5.172 4.470 -0.000 0.000 0.306 276 S C -0.113 174.509 174.600 0.037 0.000 1.104 276 S CA -0.896 57.296 58.200 -0.014 0.000 0.973 276 S CB 3.496 66.713 63.200 0.029 0.000 1.121 276 S HN 0.283 nan 8.310 nan 0.000 0.523 277 R N 1.270 121.839 120.500 0.115 0.000 2.473 277 R HA 0.390 4.730 4.340 -0.000 0.000 0.303 277 R C -0.983 175.392 176.300 0.124 0.000 1.002 277 R CA -0.191 55.971 56.100 0.103 0.000 0.884 277 R CB 1.597 31.968 30.300 0.118 0.000 1.173 277 R HN 0.755 nan 8.270 nan 0.000 0.464 278 S N 2.531 118.260 115.700 0.049 0.000 2.545 278 S HA 0.017 4.487 4.470 -0.000 0.000 0.275 278 S C 1.299 175.939 174.600 0.067 0.000 1.299 278 S CA -0.544 57.680 58.200 0.041 0.000 1.048 278 S CB 0.612 63.786 63.200 -0.043 0.000 0.938 278 S HN 0.760 nan 8.310 nan 0.000 0.496 279 N N 4.265 123.047 118.700 0.137 0.000 2.573 279 N HA -0.103 4.637 4.740 -0.000 0.000 0.187 279 N C 0.119 175.745 175.510 0.192 0.000 1.107 279 N CA 0.322 53.499 53.050 0.211 0.000 0.918 279 N CB -0.441 38.226 38.487 0.299 0.000 0.966 279 N HN 0.618 nan 8.380 nan 0.000 0.448 280 R N -0.812 119.745 120.500 0.096 0.000 3.405 280 R HA -0.210 4.130 4.340 -0.000 0.000 0.258 280 R C 0.572 176.964 176.300 0.153 0.000 1.030 280 R CA 0.505 56.624 56.100 0.032 0.000 0.691 280 R CB -2.646 27.571 30.300 -0.138 0.000 1.093 280 R HN 0.597 nan 8.270 nan 0.000 0.448 281 W N 0.085 121.431 121.300 0.076 0.000 2.350 281 W HA -0.072 4.588 4.660 -0.000 0.000 0.289 281 W C 0.375 176.965 176.519 0.118 0.000 1.215 281 W CA 1.035 58.434 57.345 0.090 0.000 1.236 281 W CB 0.230 29.743 29.460 0.089 0.000 1.130 281 W HN 0.134 nan 8.180 nan 0.000 0.541 282 L N 0.898 122.281 121.223 0.267 0.000 2.362 282 L HA 0.210 4.550 4.340 -0.000 0.000 0.275 282 L C 0.306 177.229 176.870 0.089 0.000 0.998 282 L CA -0.596 54.320 54.840 0.125 0.000 0.820 282 L CB 1.923 44.080 42.059 0.163 0.000 1.270 282 L HN -0.443 nan 8.230 nan 0.000 0.415 283 S N 1.370 117.120 115.700 0.084 0.000 2.528 283 S HA 0.442 4.912 4.470 -0.000 0.000 0.277 283 S C 0.101 174.662 174.600 -0.065 0.000 1.297 283 S CA -0.448 57.857 58.200 0.176 0.000 1.052 283 S CB 0.735 64.071 63.200 0.227 0.000 0.917 283 S HN 0.700 nan 8.310 nan 0.000 0.492 284 T N -0.134 114.416 114.554 -0.007 0.000 2.906 284 T HA 0.897 5.247 4.350 -0.000 0.000 0.295 284 T C -0.708 173.852 174.700 -0.234 0.000 1.075 284 T CA -0.902 61.061 62.100 -0.227 0.000 1.005 284 T CB 1.912 70.545 68.868 -0.393 0.000 1.136 284 T HN 0.727 nan 8.240 nan 0.000 0.498 285 A N 1.377 123.957 122.820 -0.401 0.000 2.609 285 A HA 0.789 5.109 4.320 -0.000 0.000 0.291 285 A C -1.741 175.686 177.584 -0.262 0.000 1.096 285 A CA -1.060 50.607 52.037 -0.616 0.000 0.684 285 A CB 1.328 19.632 19.000 -1.159 0.000 1.282 285 A HN 0.924 nan 8.150 nan 0.000 0.412 286 L N 1.297 122.411 121.223 -0.182 0.000 2.362 286 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 286 L C -0.639 176.227 176.870 -0.006 0.000 0.998 286 L CA -0.663 54.132 54.840 -0.074 0.000 0.820 286 L CB 1.783 43.693 42.059 -0.250 0.000 1.270 286 L HN 0.709 nan 8.230 nan 0.000 0.415 287 I N 3.086 123.582 120.570 -0.124 0.000 2.472 287 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 287 I C 0.564 176.510 176.117 -0.285 0.000 1.016 287 I CA 0.256 61.285 61.300 -0.453 0.000 1.348 287 I CB 0.547 38.203 38.000 -0.575 0.000 1.417 287 I HN 0.713 nan 8.210 nan 0.000 0.521 288 N N 4.684 123.235 118.700 -0.248 0.000 2.714 288 N HA -0.294 4.446 4.740 -0.000 0.000 0.253 288 N C -1.152 174.370 175.510 0.020 0.000 1.024 288 N CA 0.406 53.385 53.050 -0.119 0.000 0.726 288 N CB -0.995 37.387 38.487 -0.174 0.000 0.908 288 N HN 0.413 nan 8.380 nan 0.000 0.542 289 F N 1.201 121.106 119.950 -0.075 0.000 2.508 289 F HA 0.509 5.036 4.527 -0.000 0.000 0.325 289 F C -0.595 175.217 175.800 0.020 0.000 1.090 289 F CA -0.845 57.154 58.000 -0.002 0.000 0.945 289 F CB 1.455 40.479 39.000 0.040 0.000 1.156 289 F HN -0.054 nan 8.300 nan 0.000 0.463 290 D N 4.047 123.869 120.400 -0.963 0.000 2.738 290 D HA 0.232 4.872 4.640 -0.000 0.000 0.237 290 D C 0.502 176.107 176.300 -1.157 0.000 1.123 290 D CA 0.063 53.602 54.000 -0.769 0.000 0.856 290 D CB 2.458 43.051 40.800 -0.344 0.000 1.552 290 D HN 0.763 nan 8.370 nan 0.000 0.480 291 K N 2.549 122.613 120.400 -0.559 0.000 2.173 291 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 291 K C 1.409 177.925 176.600 -0.140 0.000 1.046 291 K CA 2.453 58.629 56.287 -0.185 0.000 0.929 291 K CB -1.376 31.146 32.500 0.037 0.000 0.720 291 K HN 0.741 nan 8.250 nan 0.000 0.453 292 N N 0.709 119.310 118.700 -0.165 0.000 2.573 292 N HA -0.107 4.633 4.740 -0.000 0.000 0.187 292 N C 1.279 176.728 175.510 -0.101 0.000 1.107 292 N CA 1.501 54.492 53.050 -0.098 0.000 0.918 292 N CB 0.017 38.456 38.487 -0.080 0.000 0.966 292 N HN 0.759 nan 8.380 nan 0.000 0.448 293 E N -0.671 119.423 120.200 -0.177 0.000 2.358 293 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 293 E C -0.165 176.426 176.600 -0.016 0.000 1.010 293 E CA -0.141 56.195 56.400 -0.106 0.000 0.856 293 E CB 0.134 29.747 29.700 -0.145 0.000 0.795 293 E HN 0.215 nan 8.360 nan 0.000 0.504 294 L N 1.808 123.048 121.223 0.029 0.000 2.467 294 L HA 0.008 4.347 4.340 -0.000 0.000 0.270 294 L C 0.500 177.388 176.870 0.030 0.000 1.205 294 L CA 0.345 55.231 54.840 0.078 0.000 0.828 294 L CB -0.113 42.045 42.059 0.166 0.000 1.101 294 L HN 0.156 nan 8.230 nan 0.000 0.479 295 N N 1.274 119.982 118.700 0.013 0.000 2.740 295 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 295 N C 0.710 176.220 175.510 0.000 0.000 1.062 295 N CA 0.910 53.966 53.050 0.009 0.000 0.704 295 N CB -1.030 37.474 38.487 0.029 0.000 0.968 295 N HN 0.734 nan 8.380 nan 0.000 0.547 296 A N -1.075 121.738 122.820 -0.011 0.000 2.030 296 A HA 0.159 4.479 4.320 -0.000 0.000 0.215 296 A C 1.313 178.891 177.584 -0.010 0.000 1.164 296 A CA 1.206 53.236 52.037 -0.011 0.000 0.697 296 A CB 0.522 19.514 19.000 -0.014 0.000 0.827 296 A HN 0.636 nan 8.150 nan 0.000 0.457 297 C N 1.556 120.847 119.300 -0.015 0.000 3.328 297 C HA 0.458 4.918 4.460 -0.000 0.000 0.230 297 C C -0.638 174.341 174.990 -0.019 0.000 1.232 297 C CA -0.737 58.271 59.018 -0.016 0.000 1.431 297 C CB -1.219 26.510 27.740 -0.019 0.000 1.818 297 C HN 0.545 nan 8.230 nan 0.000 0.484 298 Q N 4.061 123.855 119.800 -0.010 0.000 2.294 298 Q HA 0.525 4.865 4.340 -0.000 0.000 0.257 298 Q C -0.298 175.698 176.000 -0.007 0.000 0.955 298 Q CA 0.379 56.180 55.803 -0.003 0.000 0.936 298 Q CB 1.115 29.860 28.738 0.011 0.000 1.188 298 Q HN 0.823 nan 8.270 nan 0.000 0.420 299 K N 0.982 121.372 120.400 -0.017 0.000 2.658 299 K HA 0.354 4.674 4.320 -0.000 0.000 0.293 299 K C -1.894 174.656 176.600 -0.083 0.000 1.026 299 K CA -0.988 55.276 56.287 -0.038 0.000 0.871 299 K CB 1.446 33.916 32.500 -0.049 0.000 1.524 299 K HN 0.536 nan 8.250 nan 0.000 0.400 300 D N 1.287 121.599 120.400 -0.148 0.000 2.433 300 D HA 0.639 5.279 4.640 -0.000 0.000 0.236 300 D C -0.049 176.115 176.300 -0.226 0.000 1.026 300 D CA -0.698 53.108 54.000 -0.322 0.000 0.884 300 D CB 2.232 42.606 40.800 -0.709 0.000 1.384 300 D HN 0.648 nan 8.370 nan 0.000 0.477 301 I N -2.570 117.864 120.570 -0.225 0.000 3.074 301 I HA 0.490 4.660 4.170 -0.000 0.000 0.310 301 I C -1.384 174.676 176.117 -0.095 0.000 1.153 301 I CA -1.125 60.103 61.300 -0.120 0.000 0.993 301 I CB 2.345 40.306 38.000 -0.066 0.000 1.237 301 I HN 0.044 nan 8.210 nan 0.000 0.443 302 N N 3.989 122.663 118.700 -0.045 0.000 2.414 302 N HA 0.458 5.197 4.740 -0.000 0.000 0.256 302 N C -0.399 175.125 175.510 0.024 0.000 1.029 302 N CA -0.252 52.794 53.050 -0.007 0.000 0.948 302 N CB 1.487 39.972 38.487 -0.003 0.000 1.102 302 N HN 0.574 nan 8.380 nan 0.000 0.496 303 I N 0.867 121.474 120.570 0.062 0.000 2.775 303 I HA -0.102 4.068 4.170 -0.000 0.000 0.290 303 I C 1.046 177.200 176.117 0.061 0.000 1.203 303 I CA 0.866 62.217 61.300 0.085 0.000 1.433 303 I CB 0.329 38.416 38.000 0.146 0.000 1.354 303 I HN 0.352 nan 8.210 nan 0.000 0.579 304 S N 5.116 120.842 115.700 0.044 0.000 2.570 304 S HA 0.231 4.701 4.470 -0.000 0.000 0.286 304 S C -0.589 174.015 174.600 0.006 0.000 1.099 304 S CA -0.778 57.436 58.200 0.023 0.000 0.913 304 S CB 1.618 64.826 63.200 0.014 0.000 1.085 304 S HN 0.593 nan 8.310 nan 0.000 0.480 305 Q N 2.589 122.385 119.800 -0.007 0.000 2.304 305 Q HA 0.104 4.444 4.340 -0.000 0.000 0.301 305 Q C -0.884 175.096 176.000 -0.033 0.000 1.063 305 Q CA 0.918 56.704 55.803 -0.028 0.000 0.947 305 Q CB 0.395 29.116 28.738 -0.028 0.000 1.201 305 Q HN 0.644 nan 8.270 nan 0.000 0.389 306 K N 4.066 124.431 120.400 -0.059 0.000 2.507 306 K HA 0.317 4.637 4.320 -0.000 0.000 0.251 306 K C -1.032 175.525 176.600 -0.072 0.000 0.943 306 K CA -0.658 55.596 56.287 -0.055 0.000 0.794 306 K CB 0.948 33.416 32.500 -0.053 0.000 1.188 306 K HN 0.565 nan 8.250 nan 0.000 0.428 307 N N 3.957 122.635 118.700 -0.037 0.000 2.499 307 N HA 0.331 5.070 4.740 -0.000 0.000 0.281 307 N C -0.608 174.903 175.510 0.001 0.000 1.098 307 N CA 0.003 53.040 53.050 -0.020 0.000 0.979 307 N CB 0.963 39.454 38.487 0.006 0.000 1.121 307 N HN 0.468 nan 8.380 nan 0.000 0.466 308 I N 1.117 121.710 120.570 0.038 0.000 2.447 308 I HA 0.141 4.311 4.170 -0.000 0.000 0.287 308 I C 0.063 176.321 176.117 0.235 0.000 1.023 308 I CA -0.604 60.774 61.300 0.130 0.000 1.083 308 I CB 1.737 39.838 38.000 0.168 0.000 1.245 308 I HN 0.176 nan 8.210 nan 0.000 0.434 309 T N 6.854 121.497 114.554 0.149 0.000 2.851 309 T HA 0.369 4.719 4.350 -0.000 0.000 0.298 309 T C 0.342 175.111 174.700 0.115 0.000 0.977 309 T CA -0.370 61.799 62.100 0.114 0.000 1.126 309 T CB 0.370 69.270 68.868 0.054 0.000 0.916 309 T HN 0.272 nan 8.240 nan 0.000 0.529 310 L N 2.905 124.168 121.223 0.068 0.000 2.483 310 L HA 0.152 4.492 4.340 -0.000 0.000 0.276 310 L C 1.107 178.002 176.870 0.041 0.000 1.213 310 L CA -0.512 54.323 54.840 -0.009 0.000 0.843 310 L CB 0.068 42.078 42.059 -0.083 0.000 1.107 310 L HN 0.714 nan 8.230 nan 0.000 0.487 311 H N 4.857 123.906 119.070 -0.036 0.000 3.064 311 H HA -0.034 4.522 4.556 -0.000 0.000 0.329 311 H C -1.490 173.822 175.328 -0.027 0.000 1.020 311 H CA -0.668 55.368 56.048 -0.019 0.000 1.402 311 H CB 0.867 30.619 29.762 -0.016 0.000 1.379 311 H HN 0.314 nan 8.280 nan 0.000 0.594 312 P HA -0.181 nan 4.420 nan 0.000 0.219 312 P C 0.644 177.988 177.300 0.074 0.000 1.146 312 P CA 1.506 64.570 63.100 -0.061 0.000 0.808 312 P CB 0.267 31.878 31.700 -0.148 0.000 0.779 313 K N -0.937 119.643 120.400 0.300 0.000 2.217 313 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 313 K C 2.044 178.710 176.600 0.110 0.000 1.051 313 K CA 0.783 57.187 56.287 0.194 0.000 0.952 313 K CB -0.197 32.407 32.500 0.172 0.000 0.736 313 K HN 0.123 nan 8.250 nan 0.000 0.453 314 I N 1.064 121.706 120.570 0.120 0.000 2.277 314 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 314 I C 2.550 178.669 176.117 0.004 0.000 1.094 314 I CA 1.350 62.672 61.300 0.038 0.000 1.393 314 I CB -1.358 36.636 38.000 -0.009 0.000 1.078 314 I HN 0.120 nan 8.210 nan 0.000 0.417 315 S N 0.885 116.587 115.700 0.004 0.000 2.383 315 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 315 S C 2.058 176.655 174.600 -0.005 0.000 1.030 315 S CA 1.283 59.476 58.200 -0.013 0.000 1.002 315 S CB -0.517 62.678 63.200 -0.008 0.000 0.829 315 S HN 0.395 nan 8.310 nan 0.000 0.467 316 K N 1.007 121.412 120.400 0.007 0.000 2.057 316 K HA 0.047 4.367 4.320 -0.000 0.000 0.206 316 K C 2.278 178.880 176.600 0.003 0.000 1.050 316 K CA 1.144 57.434 56.287 0.004 0.000 0.935 316 K CB -0.370 32.135 32.500 0.009 0.000 0.715 316 K HN 0.479 nan 8.250 nan 0.000 0.439 317 L N 1.287 122.517 121.223 0.013 0.000 2.013 317 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 317 L C 2.217 179.079 176.870 -0.013 0.000 1.073 317 L CA 1.441 56.288 54.840 0.010 0.000 0.753 317 L CB -0.230 41.852 42.059 0.038 0.000 0.890 317 L HN 0.227 nan 8.230 nan 0.000 0.432 318 I N -0.204 120.352 120.570 -0.024 0.000 2.127 318 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 318 I C 2.577 178.679 176.117 -0.026 0.000 1.075 318 I CA 1.890 63.167 61.300 -0.037 0.000 1.334 318 I CB -0.446 37.525 38.000 -0.048 0.000 1.040 318 I HN 0.407 nan 8.210 nan 0.000 0.405 319 E N 0.948 121.137 120.200 -0.018 0.000 2.058 319 E HA -0.275 4.074 4.350 -0.000 0.000 0.194 319 E C 1.739 178.331 176.600 -0.013 0.000 0.997 319 E CA 1.735 58.126 56.400 -0.014 0.000 0.801 319 E CB 0.060 29.754 29.700 -0.010 0.000 0.746 319 E HN 0.392 nan 8.360 nan 0.000 0.450 320 D N 0.394 120.787 120.400 -0.012 0.000 2.104 320 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 320 D C 2.052 178.343 176.300 -0.015 0.000 0.994 320 D CA 1.034 55.026 54.000 -0.013 0.000 0.830 320 D CB -0.221 40.572 40.800 -0.012 0.000 0.959 320 D HN 0.269 nan 8.370 nan 0.000 0.452 321 L N 0.150 121.363 121.223 -0.017 0.000 2.156 321 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 321 L C 2.380 179.240 176.870 -0.017 0.000 1.095 321 L CA 0.676 55.505 54.840 -0.019 0.000 0.770 321 L CB -0.240 41.804 42.059 -0.025 0.000 0.914 321 L HN -0.032 nan 8.230 nan 0.000 0.439 322 K N 0.348 120.738 120.400 -0.018 0.000 2.147 322 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 322 K C 1.780 178.374 176.600 -0.011 0.000 1.049 322 K CA 1.212 57.490 56.287 -0.015 0.000 0.936 322 K CB 0.110 32.601 32.500 -0.015 0.000 0.722 322 K HN 0.268 nan 8.250 nan 0.000 0.446 323 N N 0.717 119.411 118.700 -0.011 0.000 2.409 323 N HA -0.064 4.675 4.740 -0.000 0.000 0.179 323 N C 0.329 175.833 175.510 -0.009 0.000 1.032 323 N CA 0.910 53.954 53.050 -0.009 0.000 0.898 323 N CB 0.257 38.739 38.487 -0.009 0.000 0.971 323 N HN 0.148 nan 8.380 nan 0.000 0.441 324 K N 1.313 121.707 120.400 -0.010 0.000 2.577 324 K HA 0.139 4.459 4.320 -0.000 0.000 0.210 324 K C -0.096 176.500 176.600 -0.007 0.000 1.048 324 K CA -0.080 56.202 56.287 -0.009 0.000 1.188 324 K CB 0.338 32.831 32.500 -0.011 0.000 0.910 324 K HN -0.068 nan 8.250 nan 0.000 0.483 325 Q N -0.570 119.227 119.800 -0.006 0.000 2.450 325 Q HA -0.240 4.100 4.340 -0.000 0.000 0.255 325 Q C -0.271 175.727 176.000 -0.004 0.000 1.003 325 Q CA 1.149 56.949 55.803 -0.005 0.000 1.097 325 Q CB -2.255 26.481 28.738 -0.003 0.000 1.544 325 Q HN 0.507 nan 8.270 nan 0.000 0.531 326 I N 0.925 121.492 120.570 -0.006 0.000 2.336 326 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 326 I C 0.924 177.032 176.117 -0.014 0.000 0.991 326 I CA -0.020 61.277 61.300 -0.005 0.000 1.227 326 I CB 1.420 39.419 38.000 -0.001 0.000 1.366 326 I HN 0.156 nan 8.210 nan 0.000 0.466 327 E N 4.726 124.917 120.200 -0.015 0.000 2.200 327 E HA 0.577 4.927 4.350 -0.000 0.000 0.283 327 E C -0.185 176.388 176.600 -0.046 0.000 1.015 327 E CA -0.672 55.712 56.400 -0.028 0.000 0.819 327 E CB 1.172 30.858 29.700 -0.023 0.000 1.081 327 E HN 0.675 nan 8.360 nan 0.000 0.397 328 T N -0.480 114.036 114.554 -0.064 0.000 2.887 328 T HA 0.874 5.224 4.350 -0.000 0.000 0.292 328 T C -0.102 174.533 174.700 -0.107 0.000 1.087 328 T CA -0.961 61.080 62.100 -0.098 0.000 1.009 328 T CB 1.467 70.267 68.868 -0.113 0.000 1.203 328 T HN 0.512 nan 8.240 nan 0.000 0.518 329 R N 0.173 120.587 120.500 -0.143 0.000 2.739 329 R HA 0.628 4.968 4.340 -0.000 0.000 0.271 329 R C -3.035 173.154 176.300 -0.184 0.000 1.010 329 R CA -2.109 53.900 56.100 -0.150 0.000 0.897 329 R CB 1.842 32.037 30.300 -0.174 0.000 1.236 329 R HN 0.432 nan 8.270 nan 0.000 0.466 330 P HA 0.076 nan 4.420 nan 0.000 0.272 330 P C -0.243 176.952 177.300 -0.176 0.000 1.240 330 P CA -0.235 62.721 63.100 -0.238 0.000 0.791 330 P CB 0.497 32.035 31.700 -0.271 0.000 0.978 331 L N -0.333 120.827 121.223 -0.105 0.000 2.476 331 L HA 0.152 4.492 4.340 -0.000 0.000 0.255 331 L C 0.705 177.766 176.870 0.317 0.000 1.218 331 L CA -0.429 54.475 54.840 0.107 0.000 0.819 331 L CB -0.178 42.071 42.059 0.315 0.000 1.119 331 L HN 0.383 nan 8.230 nan 0.000 0.485 332 W N 1.029 122.578 121.300 0.416 0.000 2.293 332 W HA 0.026 4.686 4.660 -0.000 0.000 0.342 332 W C 0.556 177.362 176.519 0.477 0.000 1.274 332 W CA 0.014 57.543 57.345 0.308 0.000 1.290 332 W CB 0.112 29.583 29.460 0.018 0.000 1.176 332 W HN 0.310 nan 8.180 nan 0.000 0.570 333 K N 3.355 124.012 120.400 0.428 0.000 2.253 333 K HA 0.542 4.862 4.320 -0.000 0.000 0.277 333 K C 0.097 176.694 176.600 -0.005 0.000 1.053 333 K CA -0.583 55.643 56.287 -0.101 0.000 0.892 333 K CB 0.491 32.749 32.500 -0.403 0.000 1.102 333 K HN 0.542 nan 8.250 nan 0.000 0.469 334 A N 5.027 127.804 122.820 -0.072 0.000 2.520 334 A HA -0.011 4.309 4.320 -0.000 0.000 0.235 334 A C 1.320 178.733 177.584 -0.284 0.000 1.065 334 A CA -0.125 51.855 52.037 -0.095 0.000 0.764 334 A CB 0.137 19.024 19.000 -0.188 0.000 1.002 334 A HN 0.929 nan 8.150 nan 0.000 0.502 335 M N 2.177 121.596 119.600 -0.301 0.000 2.213 335 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 335 M C 1.797 177.794 176.300 -0.505 0.000 1.062 335 M CA 1.855 56.861 55.300 -0.490 0.000 1.105 335 M CB -1.425 30.458 32.600 -1.196 0.000 1.385 335 M HN 1.002 nan 8.290 nan 0.000 0.417 336 H N -0.941 117.878 119.070 -0.419 0.000 2.567 336 H HA 0.050 4.606 4.556 -0.000 0.000 0.276 336 H C 1.095 176.355 175.328 -0.113 0.000 1.016 336 H CA 1.572 57.485 56.048 -0.225 0.000 1.186 336 H CB -0.704 28.990 29.762 -0.114 0.000 1.351 336 H HN 0.431 nan 8.280 nan 0.000 0.605 337 T N -2.074 112.219 114.554 -0.434 0.000 3.092 337 T HA 0.129 4.478 4.350 -0.000 0.000 0.258 337 T C 0.345 174.952 174.700 -0.155 0.000 1.031 337 T CA -0.569 61.361 62.100 -0.283 0.000 0.925 337 T CB 0.401 69.041 68.868 -0.380 0.000 1.036 337 T HN 0.118 nan 8.240 nan 0.000 0.544 338 Q N 1.525 121.269 119.800 -0.095 0.000 2.307 338 Q HA 0.345 4.685 4.340 -0.000 0.000 0.262 338 Q C 0.750 176.733 176.000 -0.028 0.000 0.961 338 Q CA -0.262 55.513 55.803 -0.046 0.000 0.882 338 Q CB 2.280 31.023 28.738 0.008 0.000 1.264 338 Q HN 0.340 nan 8.270 nan 0.000 0.446 339 E N 2.435 122.603 120.200 -0.054 0.000 2.130 339 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 339 E C 1.463 178.004 176.600 -0.098 0.000 0.998 339 E CA 1.547 57.914 56.400 -0.054 0.000 0.806 339 E CB -0.127 29.542 29.700 -0.052 0.000 0.738 339 E HN 0.448 nan 8.360 nan 0.000 0.459 340 V N -0.479 119.311 119.914 -0.206 0.000 2.568 340 V HA -0.194 3.925 4.120 -0.000 0.000 0.253 340 V C 1.322 177.148 176.094 -0.447 0.000 1.072 340 V CA 1.854 63.923 62.300 -0.385 0.000 1.084 340 V CB -0.425 31.032 31.823 -0.610 0.000 0.676 340 V HN 0.411 nan 8.190 nan 0.000 0.469 341 F N 0.199 120.148 119.950 -0.000 0.000 2.639 341 F HA 0.333 4.860 4.527 -0.000 0.000 0.300 341 F C 1.095 176.927 175.800 0.054 0.000 1.109 341 F CA -0.348 57.686 58.000 0.057 0.000 1.335 341 F CB 0.001 39.041 39.000 0.068 0.000 1.014 341 F HN -0.009 nan 8.300 nan 0.000 0.537 342 K N 0.836 121.310 120.400 0.123 0.000 2.530 342 K HA 0.142 4.462 4.320 -0.000 0.000 0.280 342 K C 1.302 177.963 176.600 0.101 0.000 1.004 342 K CA 1.317 57.656 56.287 0.086 0.000 1.071 342 K CB 0.073 32.592 32.500 0.032 0.000 0.876 342 K HN 0.467 nan 8.250 nan 0.000 0.487 343 G N 2.019 110.872 108.800 0.089 0.000 2.284 343 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.230 343 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.230 343 G C 0.187 175.141 174.900 0.091 0.000 1.021 343 G CA 0.026 45.171 45.100 0.074 0.000 0.619 343 G HN 0.988 nan 8.290 nan 0.000 0.510 344 A N 0.426 123.338 122.820 0.153 0.000 2.366 344 A HA 0.638 4.958 4.320 -0.000 0.000 0.249 344 A C 0.517 178.170 177.584 0.115 0.000 1.084 344 A CA 0.900 53.031 52.037 0.156 0.000 0.794 344 A CB 0.427 19.595 19.000 0.280 0.000 1.034 344 A HN 0.695 nan 8.150 nan 0.000 0.491 345 K N 0.266 120.702 120.400 0.060 0.000 2.205 345 K HA 0.553 4.872 4.320 -0.000 0.000 0.279 345 K C -0.481 176.135 176.600 0.028 0.000 1.027 345 K CA 0.051 56.331 56.287 -0.011 0.000 0.932 345 K CB 0.791 33.267 32.500 -0.039 0.000 1.032 345 K HN 0.832 nan 8.250 nan 0.000 0.466 346 A N 4.008 126.780 122.820 -0.080 0.000 2.393 346 A HA 0.443 4.763 4.320 -0.000 0.000 0.306 346 A C -1.861 175.556 177.584 -0.279 0.000 1.050 346 A CA -0.668 51.349 52.037 -0.035 0.000 0.724 346 A CB 0.625 19.649 19.000 0.041 0.000 1.248 346 A HN 0.690 nan 8.150 nan 0.000 0.424 347 Y N 1.948 122.223 120.300 -0.041 0.000 2.341 347 Y HA 0.589 5.139 4.550 -0.000 0.000 0.340 347 Y C 0.119 175.953 175.900 -0.110 0.000 0.997 347 Y CA -0.094 57.968 58.100 -0.063 0.000 1.149 347 Y CB 1.234 39.673 38.460 -0.036 0.000 1.171 347 Y HN 0.518 nan 8.280 nan 0.000 0.494 348 L N 3.044 124.243 121.223 -0.039 0.000 2.341 348 L HA 0.494 4.834 4.340 -0.000 0.000 0.267 348 L C -0.054 176.790 176.870 -0.044 0.000 1.009 348 L CA -0.906 53.864 54.840 -0.118 0.000 0.819 348 L CB 1.995 43.909 42.059 -0.241 0.000 1.323 348 L HN 0.657 nan 8.230 nan 0.000 0.425 349 N N -0.518 118.153 118.700 -0.049 0.000 2.143 349 N HA 0.188 4.928 4.740 -0.000 0.000 0.229 349 N C 0.713 176.193 175.510 -0.050 0.000 1.294 349 N CA 0.327 53.360 53.050 -0.029 0.000 0.883 349 N CB 1.367 39.853 38.487 -0.001 0.000 1.148 349 N HN 0.823 nan 8.380 nan 0.000 0.511 350 G N 0.582 109.338 108.800 -0.073 0.000 2.217 350 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.246 350 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.246 350 G C 0.902 175.709 174.900 -0.155 0.000 0.990 350 G CA 0.425 45.478 45.100 -0.078 0.000 0.627 350 G HN 0.352 nan 8.290 nan 0.000 0.522 351 N N 1.259 119.829 118.700 -0.217 0.000 2.135 351 N HA -0.054 4.685 4.740 -0.000 0.000 0.186 351 N C 2.593 177.692 175.510 -0.686 0.000 1.027 351 N CA 2.062 54.808 53.050 -0.507 0.000 0.849 351 N CB -0.522 37.729 38.487 -0.394 0.000 1.002 351 N HN 0.744 nan 8.380 nan 0.000 0.425 352 S N 0.522 115.995 115.700 -0.379 0.000 2.423 352 S HA -0.008 4.462 4.470 -0.000 0.000 0.231 352 S C 1.686 176.066 174.600 -0.366 0.000 1.014 352 S CA 0.720 58.581 58.200 -0.565 0.000 0.965 352 S CB -0.247 62.698 63.200 -0.426 0.000 0.785 352 S HN 0.312 nan 8.310 nan 0.000 0.495 353 E N 0.748 120.859 120.200 -0.149 0.000 2.107 353 E HA 0.000 4.350 4.350 -0.000 0.000 0.191 353 E C 1.977 178.588 176.600 0.019 0.000 0.982 353 E CA 0.916 57.300 56.400 -0.027 0.000 0.809 353 E CB -0.262 29.453 29.700 0.025 0.000 0.756 353 E HN 0.421 nan 8.360 nan 0.000 0.459 354 L N 0.350 121.518 121.223 -0.091 0.000 2.046 354 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 354 L C 1.853 178.772 176.870 0.083 0.000 1.077 354 L CA 1.620 56.444 54.840 -0.028 0.000 0.747 354 L CB -0.417 41.576 42.059 -0.111 0.000 0.896 354 L HN 0.100 nan 8.230 nan 0.000 0.432 355 F N -1.845 118.091 119.950 -0.023 0.000 2.186 355 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 355 F C 2.286 178.081 175.800 -0.008 0.000 1.090 355 F CA 0.943 58.910 58.000 -0.057 0.000 1.307 355 F CB -0.390 38.517 39.000 -0.154 0.000 1.019 355 F HN 0.164 nan 8.300 nan 0.000 0.489 356 F N 1.529 121.512 119.950 0.055 0.000 2.102 356 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 356 F C 2.440 178.283 175.800 0.071 0.000 1.105 356 F CA 1.728 59.770 58.000 0.070 0.000 1.239 356 F CB -0.488 38.532 39.000 0.033 0.000 0.991 356 F HN -0.070 nan 8.300 nan 0.000 0.474 357 Q N 0.094 119.967 119.800 0.122 0.000 2.061 357 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 357 Q C 1.659 177.668 176.000 0.016 0.000 0.984 357 Q CA 1.901 57.739 55.803 0.057 0.000 0.846 357 Q CB -0.204 28.620 28.738 0.144 0.000 0.902 357 Q HN 0.421 nan 8.270 nan 0.000 0.421 358 K N -0.166 120.264 120.400 0.051 0.000 2.358 358 K HA 0.178 4.498 4.320 -0.000 0.000 0.197 358 K C 0.356 176.937 176.600 -0.031 0.000 1.025 358 K CA -0.011 56.282 56.287 0.010 0.000 1.104 358 K CB 1.086 33.632 32.500 0.076 0.000 0.855 358 K HN 0.066 nan 8.250 nan 0.000 0.531 359 G N 1.174 109.939 108.800 -0.059 0.000 2.434 359 G HA2 0.593 4.553 3.960 -0.000 0.000 0.330 359 G HA3 0.593 4.553 3.960 -0.000 0.000 0.330 359 G C -1.259 173.550 174.900 -0.151 0.000 1.155 359 G CA -0.394 44.649 45.100 -0.096 0.000 0.917 359 G HN 0.081 nan 8.290 nan 0.000 0.493 360 I N -0.327 120.132 120.570 -0.186 0.000 2.752 360 I HA 0.448 4.618 4.170 -0.000 0.000 0.295 360 I C -0.844 175.090 176.117 -0.306 0.000 1.219 360 I CA -0.770 60.395 61.300 -0.224 0.000 1.030 360 I CB 2.052 39.940 38.000 -0.186 0.000 1.259 360 I HN 0.599 nan 8.210 nan 0.000 0.423 361 C N 8.267 127.389 119.300 -0.296 0.000 2.265 361 C HA 0.656 5.115 4.460 -0.000 0.000 0.332 361 C C -0.270 174.561 174.990 -0.265 0.000 1.248 361 C CA -0.652 58.175 59.018 -0.318 0.000 1.727 361 C CB -1.185 26.373 27.740 -0.303 0.000 2.348 361 C HN 0.692 nan 8.230 nan 0.000 0.519 362 L N 7.284 128.325 121.223 -0.304 0.000 2.379 362 L HA 0.447 4.787 4.340 -0.000 0.000 0.269 362 L C -1.936 174.853 176.870 -0.134 0.000 1.084 362 L CA -1.796 52.852 54.840 -0.321 0.000 0.802 362 L CB 0.711 42.335 42.059 -0.725 0.000 1.175 362 L HN 0.414 nan 8.230 nan 0.000 0.448 363 P HA 0.002 nan 4.420 nan 0.000 0.262 363 P C -0.454 176.929 177.300 0.139 0.000 1.182 363 P CA 0.433 63.569 63.100 0.060 0.000 0.761 363 P CB 0.543 32.307 31.700 0.106 0.000 0.795 364 S N 1.171 116.905 115.700 0.055 0.000 3.031 364 S HA 0.228 4.698 4.470 -0.000 0.000 0.253 364 S C 0.729 175.288 174.600 -0.067 0.000 0.996 364 S CA -0.414 57.806 58.200 0.034 0.000 1.098 364 S CB 0.481 63.666 63.200 -0.025 0.000 1.042 364 S HN 0.608 nan 8.310 nan 0.000 0.593 365 G N 2.141 110.920 108.800 -0.035 0.000 2.305 365 G HA2 0.242 4.202 3.960 -0.000 0.000 0.243 365 G HA3 0.242 4.202 3.960 -0.000 0.000 0.243 365 G C 1.010 175.876 174.900 -0.056 0.000 1.288 365 G CA 0.283 45.349 45.100 -0.057 0.000 0.901 365 G HN 0.384 nan 8.290 nan 0.000 0.516 366 T N -0.236 114.260 114.554 -0.097 0.000 3.051 366 T HA 0.063 4.413 4.350 -0.000 0.000 0.269 366 T C 2.168 176.862 174.700 -0.009 0.000 1.127 366 T CA 1.130 63.184 62.100 -0.076 0.000 1.107 366 T CB 0.131 68.934 68.868 -0.108 0.000 0.898 366 T HN 0.628 nan 8.240 nan 0.000 0.517 367 A N 0.950 123.772 122.820 0.003 0.000 2.206 367 A HA 0.421 4.741 4.320 -0.000 0.000 0.211 367 A C 1.201 178.811 177.584 0.042 0.000 1.158 367 A CA -0.110 51.941 52.037 0.022 0.000 0.761 367 A CB -0.629 18.380 19.000 0.015 0.000 0.801 367 A HN 0.576 nan 8.150 nan 0.000 0.473 368 M N 1.576 121.211 119.600 0.058 0.000 2.239 368 M HA 0.156 4.636 4.480 -0.000 0.000 0.348 368 M C 0.676 177.056 176.300 0.134 0.000 1.239 368 M CA -0.127 55.221 55.300 0.080 0.000 1.114 368 M CB 0.851 33.505 32.600 0.089 0.000 1.641 368 M HN 0.426 nan 8.290 nan 0.000 0.453 369 S N 1.939 117.672 115.700 0.056 0.000 2.693 369 S HA 0.281 4.751 4.470 -0.000 0.000 0.276 369 S C 0.791 175.252 174.600 -0.233 0.000 1.192 369 S CA -0.934 57.254 58.200 -0.020 0.000 0.994 369 S CB 1.593 64.746 63.200 -0.078 0.000 1.012 369 S HN 0.820 nan 8.310 nan 0.000 0.550 370 K N 0.301 120.244 120.400 -0.762 0.000 2.103 370 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 370 K C 1.010 177.347 176.600 -0.438 0.000 1.048 370 K CA 1.910 57.459 56.287 -1.230 0.000 0.930 370 K CB -0.399 31.190 32.500 -1.519 0.000 0.716 370 K HN 0.639 nan 8.250 nan 0.000 0.444 371 D N 1.074 121.296 120.400 -0.298 0.000 2.144 371 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 371 D C 1.478 177.738 176.300 -0.066 0.000 0.984 371 D CA 1.047 54.947 54.000 -0.167 0.000 0.834 371 D CB -0.237 40.471 40.800 -0.154 0.000 0.955 371 D HN 0.297 nan 8.370 nan 0.000 0.465 372 D N 0.479 120.839 120.400 -0.066 0.000 2.117 372 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 372 D C 2.316 178.615 176.300 -0.003 0.000 0.987 372 D CA 0.499 54.487 54.000 -0.019 0.000 0.829 372 D CB -0.213 40.587 40.800 -0.001 0.000 0.961 372 D HN 0.104 nan 8.370 nan 0.000 0.460 373 V N 0.541 120.450 119.914 -0.008 0.000 2.453 373 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 373 V C 2.171 178.315 176.094 0.084 0.000 1.048 373 V CA 1.039 63.320 62.300 -0.031 0.000 1.049 373 V CB -0.667 31.095 31.823 -0.101 0.000 0.672 373 V HN 0.127 nan 8.190 nan 0.000 0.457 374 Y N 1.462 121.691 120.300 -0.118 0.000 2.081 374 Y HA -0.272 4.278 4.550 -0.000 0.000 0.280 374 Y C 2.676 178.387 175.900 -0.316 0.000 1.163 374 Y CA 2.202 59.947 58.100 -0.593 0.000 1.135 374 Y CB -0.064 37.980 38.460 -0.694 0.000 0.970 374 Y HN 0.235 nan 8.280 nan 0.000 0.498 375 E N 0.270 120.413 120.200 -0.094 0.000 2.047 375 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 375 E C 2.410 178.951 176.600 -0.098 0.000 0.987 375 E CA 1.665 58.008 56.400 -0.096 0.000 0.799 375 E CB -0.583 29.109 29.700 -0.014 0.000 0.752 375 E HN 0.606 nan 8.360 nan 0.000 0.449 376 I N 1.198 121.754 120.570 -0.023 0.000 2.194 376 I HA -0.285 3.885 4.170 -0.000 0.000 0.246 376 I C 2.358 178.494 176.117 0.032 0.000 1.093 376 I CA 1.090 62.412 61.300 0.036 0.000 1.355 376 I CB -0.252 37.833 38.000 0.141 0.000 1.046 376 I HN -0.038 nan 8.210 nan 0.000 0.413 377 S N -0.014 115.705 115.700 0.031 0.000 2.383 377 S HA -0.169 4.301 4.470 -0.000 0.000 0.227 377 S C 2.238 176.773 174.600 -0.108 0.000 1.026 377 S CA 1.127 59.351 58.200 0.040 0.000 0.981 377 S CB -0.115 63.171 63.200 0.144 0.000 0.818 377 S HN 0.293 nan 8.310 nan 0.000 0.472 378 K N 1.239 121.478 120.400 -0.268 0.000 2.057 378 K HA 0.144 4.464 4.320 -0.000 0.000 0.207 378 K C 2.049 178.567 176.600 -0.136 0.000 1.049 378 K CA 0.692 56.818 56.287 -0.269 0.000 0.931 378 K CB -0.894 31.389 32.500 -0.362 0.000 0.714 378 K HN 0.453 nan 8.250 nan 0.000 0.440 379 L N -0.185 120.980 121.223 -0.097 0.000 2.093 379 L HA -0.078 4.261 4.340 -0.000 0.000 0.208 379 L C 2.335 179.182 176.870 -0.039 0.000 1.085 379 L CA 1.261 56.067 54.840 -0.057 0.000 0.755 379 L CB -0.505 41.531 42.059 -0.038 0.000 0.904 379 L HN 0.203 nan 8.230 nan 0.000 0.435 380 I N -0.188 120.366 120.570 -0.027 0.000 2.113 380 I HA -0.333 3.837 4.170 -0.000 0.000 0.238 380 I C 2.414 178.537 176.117 0.010 0.000 1.070 380 I CA 1.476 62.777 61.300 0.002 0.000 1.332 380 I CB -0.258 37.736 38.000 -0.011 0.000 1.044 380 I HN 0.169 nan 8.210 nan 0.000 0.402 381 L N 0.837 122.047 121.223 -0.022 0.000 2.079 381 L HA -0.281 4.058 4.340 -0.000 0.000 0.210 381 L C 3.078 179.869 176.870 -0.131 0.000 1.081 381 L CA 1.897 56.673 54.840 -0.108 0.000 0.752 381 L CB -1.098 40.893 42.059 -0.113 0.000 0.896 381 L HN 0.274 nan 8.230 nan 0.000 0.433 382 K N -0.385 119.963 120.400 -0.087 0.000 2.026 382 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 382 K C 2.298 178.861 176.600 -0.061 0.000 1.048 382 K CA 1.822 58.066 56.287 -0.072 0.000 0.929 382 K CB -1.312 31.153 32.500 -0.057 0.000 0.713 382 K HN 0.277 nan 8.250 nan 0.000 0.439 383 S N 0.330 116.003 115.700 -0.044 0.000 2.399 383 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 383 S C 1.933 176.514 174.600 -0.032 0.000 1.022 383 S CA 1.622 59.806 58.200 -0.027 0.000 0.983 383 S CB -0.483 62.712 63.200 -0.009 0.000 0.803 383 S HN 0.711 nan 8.310 nan 0.000 0.480 384 I N -2.846 117.689 120.570 -0.058 0.000 3.941 384 I HA 0.514 4.684 4.170 -0.000 0.000 0.321 384 I C 0.465 176.497 176.117 -0.141 0.000 1.284 384 I CA 0.445 61.695 61.300 -0.084 0.000 1.226 384 I CB -0.538 37.405 38.000 -0.094 0.000 1.045 384 I HN 0.330 nan 8.210 nan 0.000 0.420 385 K N 0.000 120.295 120.400 -0.174 0.000 2.780 385 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 385 K CA 0.000 56.186 56.287 -0.168 0.000 0.838 385 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543