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 1o62_1_A DATA FIRST_RESID 12 DATA SEQUENCE GNELKYIEEV FKSNYIAPLG 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 3.961 3.960 0.002 0.000 0.244 12 G C 0.000 174.820 174.900 -0.133 0.000 0.946 12 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 13 N N -0.023 118.528 118.700 -0.248 0.000 2.362 13 N HA 0.044 4.785 4.740 0.002 0.000 0.204 13 N C 1.451 176.661 175.510 -0.500 0.000 1.166 13 N CA 0.174 52.922 53.050 -0.502 0.000 0.831 13 N CB 0.809 38.682 38.487 -1.022 0.000 1.008 13 N HN 0.631 nan 8.380 nan 0.000 0.472 14 E N 1.184 121.244 120.200 -0.233 0.000 2.048 14 E HA -0.152 4.199 4.350 0.002 0.000 0.202 14 E C 1.902 178.439 176.600 -0.105 0.000 1.021 14 E CA 0.986 57.309 56.400 -0.129 0.000 0.825 14 E CB -0.256 29.405 29.700 -0.064 0.000 0.756 14 E HN 0.273 nan 8.360 nan 0.000 0.454 15 L N 0.578 121.753 121.223 -0.081 0.000 2.012 15 L HA -0.272 4.069 4.340 0.002 0.000 0.210 15 L C 2.573 179.428 176.870 -0.025 0.000 1.073 15 L CA 1.658 56.477 54.840 -0.035 0.000 0.748 15 L CB -0.427 41.618 42.059 -0.023 0.000 0.891 15 L HN 0.174 nan 8.230 nan 0.000 0.431 16 K N -0.269 120.089 120.400 -0.070 0.000 2.020 16 K HA -0.245 4.076 4.320 0.002 0.000 0.212 16 K C 2.133 178.804 176.600 0.117 0.000 1.050 16 K CA 1.920 58.202 56.287 -0.008 0.000 0.929 16 K CB -0.418 32.032 32.500 -0.084 0.000 0.714 16 K HN 0.314 nan 8.250 nan 0.000 0.443 17 Y N 0.401 120.661 120.300 -0.066 0.000 2.224 17 Y HA -0.183 4.368 4.550 0.001 0.000 0.289 17 Y C 2.355 177.972 175.900 -0.472 0.000 1.146 17 Y CA 0.536 58.485 58.100 -0.251 0.000 1.182 17 Y CB -0.055 38.232 38.460 -0.289 0.000 0.983 17 Y HN 0.065 nan 8.280 nan 0.000 0.524 18 I N 0.286 120.774 120.570 -0.138 0.000 2.315 18 I HA -0.264 3.907 4.170 0.002 0.000 0.248 18 I C 1.981 178.095 176.117 -0.004 0.000 1.117 18 I CA 1.343 62.544 61.300 -0.166 0.000 1.404 18 I CB -0.319 37.664 38.000 -0.029 0.000 1.071 18 I HN 0.310 nan 8.210 nan 0.000 0.419 19 E N 0.681 120.936 120.200 0.093 0.000 2.110 19 E HA -0.231 4.120 4.350 0.002 0.000 0.193 19 E C 2.034 178.727 176.600 0.154 0.000 0.988 19 E CA 1.072 57.578 56.400 0.178 0.000 0.804 19 E CB -0.056 29.718 29.700 0.124 0.000 0.745 19 E HN 0.510 nan 8.360 nan 0.000 0.458 20 E N 0.399 120.662 120.200 0.104 0.000 2.077 20 E HA -0.168 4.183 4.350 0.002 0.000 0.193 20 E C 2.228 178.889 176.600 0.102 0.000 0.989 20 E CA 1.024 57.511 56.400 0.145 0.000 0.800 20 E CB 0.048 29.899 29.700 0.252 0.000 0.746 20 E HN 0.062 nan 8.360 nan 0.000 0.452 21 V N 0.756 120.619 119.914 -0.085 0.000 2.255 21 V HA -0.275 3.846 4.120 0.002 0.000 0.247 21 V C 1.979 178.006 176.094 -0.112 0.000 1.051 21 V CA 1.886 64.084 62.300 -0.170 0.000 1.018 21 V CB -0.582 30.951 31.823 -0.484 0.000 0.641 21 V HN 0.234 nan 8.190 nan 0.000 0.445 22 F N 0.182 120.151 119.950 0.031 0.000 2.134 22 F HA -0.179 4.349 4.527 0.002 0.000 0.299 22 F C 2.520 178.380 175.800 0.100 0.000 1.097 22 F CA 2.081 60.114 58.000 0.054 0.000 1.264 22 F CB -0.275 38.742 39.000 0.027 0.000 1.001 22 F HN 0.020 nan 8.300 nan 0.000 0.479 23 K N 0.324 120.898 120.400 0.291 0.000 2.097 23 K HA -0.143 4.178 4.320 0.002 0.000 0.205 23 K C 1.788 178.593 176.600 0.342 0.000 1.050 23 K CA 1.624 58.065 56.287 0.257 0.000 0.938 23 K CB -0.113 32.507 32.500 0.200 0.000 0.718 23 K HN 0.276 nan 8.250 nan 0.000 0.442 24 S N -0.656 115.193 115.700 0.248 0.000 2.540 24 S HA 0.018 4.489 4.470 0.002 0.000 0.218 24 S C 1.163 175.798 174.600 0.058 0.000 0.977 24 S CA 0.003 58.291 58.200 0.148 0.000 0.918 24 S CB -0.015 63.225 63.200 0.067 0.000 0.806 24 S HN 0.322 nan 8.310 nan 0.000 0.496 25 N N 2.845 121.643 118.700 0.164 0.000 2.094 25 N HA -0.257 4.484 4.740 0.002 0.000 0.191 25 N C 1.598 177.169 175.510 0.102 0.000 1.023 25 N CA 2.224 55.342 53.050 0.113 0.000 0.857 25 N CB -0.847 37.723 38.487 0.139 0.000 1.013 25 N HN 0.824 nan 8.380 nan 0.000 0.426 26 Y N -1.676 118.658 120.300 0.057 0.000 2.483 26 Y HA 0.111 4.662 4.550 0.002 0.000 0.291 26 Y C 1.959 177.882 175.900 0.038 0.000 1.143 26 Y CA 0.756 58.885 58.100 0.047 0.000 1.289 26 Y CB -0.158 38.331 38.460 0.048 0.000 0.983 26 Y HN 0.179 nan 8.280 nan 0.000 0.556 27 I N -0.562 119.562 120.570 -0.743 0.000 4.607 27 I HA 0.410 4.581 4.170 0.002 0.000 0.324 27 I C 1.291 177.233 176.117 -0.291 0.000 1.279 27 I CA -0.054 60.879 61.300 -0.613 0.000 1.286 27 I CB 0.144 37.541 38.000 -1.005 0.000 1.265 27 I HN 0.210 nan 8.210 nan 0.000 0.446 28 A N 1.726 124.411 122.820 -0.225 0.000 2.327 28 A HA 0.471 4.792 4.320 0.002 0.000 0.255 28 A C -2.195 175.344 177.584 -0.075 0.000 1.099 28 A CA -0.753 51.212 52.037 -0.120 0.000 0.801 28 A CB -0.791 18.163 19.000 -0.076 0.000 1.062 28 A HN 0.100 nan 8.150 nan 0.000 0.496 29 P HA 0.238 nan 4.420 nan 0.000 0.270 29 P C -0.420 176.862 177.300 -0.029 0.000 1.223 29 P CA -0.367 62.705 63.100 -0.046 0.000 0.785 29 P CB 0.268 31.937 31.700 -0.052 0.000 0.923 30 L N 1.634 122.847 121.223 -0.017 0.000 2.453 30 L HA 0.356 4.697 4.340 0.002 0.000 0.272 30 L C 1.224 178.097 176.870 0.005 0.000 1.182 30 L CA 1.077 55.917 54.840 -0.001 0.000 0.858 30 L CB -0.678 41.383 42.059 0.004 0.000 1.120 30 L HN 0.717 nan 8.230 nan 0.000 0.474 31 G N 3.013 111.826 108.800 0.022 0.000 2.283 31 G HA2 -0.371 3.590 3.960 0.002 0.000 0.280 31 G HA3 -0.371 3.590 3.960 0.002 0.000 0.280 31 G C 0.849 175.765 174.900 0.027 0.000 1.029 31 G CA 0.915 46.038 45.100 0.037 0.000 0.840 31 G HN 0.924 nan 8.290 nan 0.000 0.505 32 E N -0.904 119.299 120.200 0.004 0.000 2.068 32 E HA -0.207 4.144 4.350 0.002 0.000 0.207 32 E C 1.928 178.428 176.600 -0.166 0.000 1.032 32 E CA 2.054 58.395 56.400 -0.098 0.000 0.839 32 E CB -0.218 29.407 29.700 -0.125 0.000 0.758 32 E HN 0.632 nan 8.360 nan 0.000 0.457 33 F N -0.612 119.294 119.950 -0.074 0.000 2.407 33 F HA -0.070 4.458 4.527 0.001 0.000 0.299 33 F C 2.049 177.843 175.800 -0.010 0.000 1.097 33 F CA 0.324 58.275 58.000 -0.081 0.000 1.422 33 F CB 0.029 38.952 39.000 -0.129 0.000 1.067 33 F HN -0.010 nan 8.300 nan 0.000 0.539 34 V N 0.070 120.077 119.914 0.154 0.000 2.379 34 V HA -0.246 3.875 4.120 0.002 0.000 0.245 34 V C 2.061 178.240 176.094 0.143 0.000 1.044 34 V CA 1.641 64.041 62.300 0.167 0.000 1.036 34 V CB -0.516 31.380 31.823 0.122 0.000 0.664 34 V HN 0.306 nan 8.190 nan 0.000 0.453 35 N N 0.529 119.264 118.700 0.059 0.000 2.120 35 N HA -0.133 4.608 4.740 0.002 0.000 0.188 35 N C 1.957 177.473 175.510 0.010 0.000 1.024 35 N CA 1.306 54.367 53.050 0.019 0.000 0.852 35 N CB -0.332 38.140 38.487 -0.025 0.000 1.003 35 N HN 0.477 nan 8.380 nan 0.000 0.424 36 R N -0.432 120.052 120.500 -0.026 0.000 2.115 36 R HA -0.014 4.327 4.340 0.002 0.000 0.226 36 R C 1.881 178.242 176.300 0.101 0.000 1.100 36 R CA 0.562 56.639 56.100 -0.038 0.000 0.980 36 R CB -0.339 29.839 30.300 -0.204 0.000 0.875 36 R HN 0.144 nan 8.270 nan 0.000 0.445 37 F N 2.441 122.376 119.950 -0.025 0.000 2.102 37 F HA -0.134 4.394 4.527 0.002 0.000 0.298 37 F C 1.770 177.573 175.800 0.005 0.000 1.105 37 F CA 1.478 59.471 58.000 -0.011 0.000 1.239 37 F CB -0.240 38.744 39.000 -0.027 0.000 0.991 37 F HN -0.045 nan 8.300 nan 0.000 0.474 38 E N -0.578 119.613 120.200 -0.015 0.000 2.051 38 E HA -0.296 4.055 4.350 0.002 0.000 0.192 38 E C 2.094 178.663 176.600 -0.052 0.000 0.991 38 E CA 1.346 57.683 56.400 -0.105 0.000 0.799 38 E CB -0.356 29.331 29.700 -0.021 0.000 0.748 38 E HN 0.327 nan 8.360 nan 0.000 0.449 39 Q N 0.861 120.658 119.800 -0.006 0.000 2.124 39 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 39 Q C 2.073 178.088 176.000 0.025 0.000 0.977 39 Q CA 1.680 57.487 55.803 0.006 0.000 0.850 39 Q CB -0.175 28.564 28.738 0.001 0.000 0.901 39 Q HN 0.038 nan 8.270 nan 0.000 0.429 40 S N -1.015 114.708 115.700 0.038 0.000 2.382 40 S HA -0.095 4.375 4.470 0.002 0.000 0.228 40 S C 1.848 176.492 174.600 0.074 0.000 1.027 40 S CA 1.170 59.416 58.200 0.076 0.000 0.991 40 S CB -0.246 63.028 63.200 0.123 0.000 0.823 40 S HN 0.266 nan 8.310 nan 0.000 0.469 41 V N 1.670 121.580 119.914 -0.007 0.000 2.453 41 V HA -0.133 3.988 4.120 0.002 0.000 0.247 41 V C 2.179 178.330 176.094 0.094 0.000 1.048 41 V CA 1.523 63.831 62.300 0.013 0.000 1.049 41 V CB -0.490 31.287 31.823 -0.077 0.000 0.672 41 V HN 0.391 nan 8.190 nan 0.000 0.457 42 K N -0.083 120.352 120.400 0.058 0.000 2.025 42 K HA -0.163 4.158 4.320 0.002 0.000 0.207 42 K C 1.950 178.592 176.600 0.071 0.000 1.049 42 K CA 1.682 58.005 56.287 0.059 0.000 0.933 42 K CB -0.297 32.221 32.500 0.029 0.000 0.714 42 K HN 0.397 nan 8.250 nan 0.000 0.438 43 D N -0.122 120.325 120.400 0.078 0.000 2.123 43 D HA -0.192 4.449 4.640 0.002 0.000 0.196 43 D C 1.768 178.134 176.300 0.111 0.000 0.992 43 D CA 1.218 55.267 54.000 0.081 0.000 0.833 43 D CB -0.217 40.635 40.800 0.087 0.000 0.954 43 D HN 0.197 nan 8.370 nan 0.000 0.455 44 Y N 1.380 121.705 120.300 0.041 0.000 2.184 44 Y HA -0.186 4.365 4.550 0.002 0.000 0.290 44 Y C 2.539 178.490 175.900 0.085 0.000 1.129 44 Y CA 2.010 60.149 58.100 0.066 0.000 1.144 44 Y CB -0.110 38.370 38.460 0.034 0.000 0.995 44 Y HN -0.014 nan 8.280 nan 0.000 0.513 45 S N -1.282 114.521 115.700 0.172 0.000 2.470 45 S HA 0.029 4.500 4.470 0.002 0.000 0.225 45 S C 0.824 175.442 174.600 0.031 0.000 1.006 45 S CA 0.644 58.895 58.200 0.084 0.000 0.934 45 S CB 0.021 63.336 63.200 0.192 0.000 0.778 45 S HN 0.402 nan 8.310 nan 0.000 0.517 46 K N 0.479 120.900 120.400 0.035 0.000 3.467 46 K HA -0.114 4.207 4.320 0.002 0.000 0.309 46 K C 0.119 176.716 176.600 -0.004 0.000 1.350 46 K CA 0.952 57.243 56.287 0.007 0.000 0.934 46 K CB -2.748 29.746 32.500 -0.010 0.000 1.312 46 K HN 0.579 nan 8.250 nan 0.000 0.461 47 S N 0.599 116.309 115.700 0.017 0.000 2.580 47 S HA 0.207 4.678 4.470 0.002 0.000 0.274 47 S C 1.161 175.759 174.600 -0.004 0.000 1.329 47 S CA -0.244 57.955 58.200 -0.002 0.000 1.036 47 S CB 0.854 64.067 63.200 0.021 0.000 0.919 47 S HN 0.215 nan 8.310 nan 0.000 0.515 48 E N 2.231 122.417 120.200 -0.023 0.000 2.489 48 E HA 0.119 4.470 4.350 0.002 0.000 0.193 48 E C -0.315 176.277 176.600 -0.014 0.000 1.057 48 E CA 0.196 56.584 56.400 -0.020 0.000 0.866 48 E CB 0.093 29.774 29.700 -0.032 0.000 0.916 48 E HN 0.497 nan 8.360 nan 0.000 0.500 49 N N 0.403 119.097 118.700 -0.009 0.000 2.287 49 N HA 0.480 5.220 4.740 0.002 0.000 0.289 49 N C -1.439 174.081 175.510 0.017 0.000 1.066 49 N CA -0.334 52.717 53.050 0.003 0.000 0.841 49 N CB 2.289 40.775 38.487 -0.002 0.000 1.599 49 N HN -0.057 nan 8.380 nan 0.000 0.476 50 A N 1.284 124.117 122.820 0.021 0.000 2.488 50 A HA 0.685 5.005 4.320 0.002 0.000 0.298 50 A C -1.721 175.879 177.584 0.027 0.000 1.044 50 A CA -0.549 51.500 52.037 0.020 0.000 0.693 50 A CB 1.456 20.454 19.000 -0.003 0.000 1.272 50 A HN 0.483 nan 8.150 nan 0.000 0.402 51 L N 2.275 123.521 121.223 0.038 0.000 2.406 51 L HA 0.765 5.106 4.340 0.002 0.000 0.270 51 L C 0.097 177.007 176.870 0.067 0.000 0.982 51 L CA -0.193 54.684 54.840 0.061 0.000 0.843 51 L CB 1.308 43.418 42.059 0.086 0.000 1.225 51 L HN 1.044 nan 8.230 nan 0.000 0.412 52 A N 6.368 129.239 122.820 0.085 0.000 2.404 52 A HA 0.662 4.983 4.320 0.002 0.000 0.273 52 A C -0.605 177.072 177.584 0.154 0.000 1.144 52 A CA -0.070 52.056 52.037 0.148 0.000 0.806 52 A CB -0.165 18.994 19.000 0.266 0.000 1.080 52 A HN 0.773 nan 8.150 nan 0.000 0.509 53 L N 1.660 122.972 121.223 0.148 0.000 2.257 53 L HA 0.407 4.748 4.340 0.002 0.000 0.257 53 L C 0.924 177.856 176.870 0.104 0.000 1.033 53 L CA -1.186 53.723 54.840 0.116 0.000 0.835 53 L CB 1.065 43.154 42.059 0.050 0.000 1.398 53 L HN 0.611 nan 8.230 nan 0.000 0.429 54 N N -0.039 118.703 118.700 0.071 0.000 2.205 54 N HA -0.097 4.644 4.740 0.002 0.000 0.186 54 N C 0.165 175.701 175.510 0.043 0.000 1.015 54 N CA 1.138 54.226 53.050 0.063 0.000 0.862 54 N CB -0.028 38.503 38.487 0.073 0.000 0.986 54 N HN 0.696 nan 8.380 nan 0.000 0.429 55 S N -3.363 112.331 115.700 -0.009 0.000 2.636 55 S HA 0.664 5.135 4.470 0.002 0.000 0.266 55 S C 0.373 174.970 174.600 -0.006 0.000 1.147 55 S CA -0.303 57.910 58.200 0.022 0.000 0.815 55 S CB 1.109 64.309 63.200 0.000 0.000 1.119 55 S HN 0.025 nan 8.310 nan 0.000 0.470 56 A N 0.804 123.643 122.820 0.031 0.000 1.968 56 A HA 0.152 4.473 4.320 0.002 0.000 0.217 56 A C 1.943 179.493 177.584 -0.057 0.000 1.169 56 A CA 1.989 54.028 52.037 0.003 0.000 0.638 56 A CB -1.564 17.450 19.000 0.023 0.000 0.812 56 A HN 0.875 nan 8.150 nan 0.000 0.446 57 T N 0.348 114.867 114.554 -0.059 0.000 2.746 57 T HA -0.020 4.331 4.350 0.002 0.000 0.267 57 T C 2.227 176.859 174.700 -0.115 0.000 1.039 57 T CA 1.488 63.540 62.100 -0.081 0.000 1.142 57 T CB -0.371 68.475 68.868 -0.037 0.000 0.866 57 T HN 0.569 nan 8.240 nan 0.000 0.444 58 A N 1.402 124.066 122.820 -0.260 0.000 1.933 58 A HA 0.171 4.492 4.320 0.002 0.000 0.218 58 A C 2.632 180.017 177.584 -0.333 0.000 1.175 58 A CA 1.776 53.445 52.037 -0.613 0.000 0.628 58 A CB -1.053 17.224 19.000 -1.206 0.000 0.814 58 A HN 0.499 nan 8.150 nan 0.000 0.444 59 A N -0.122 122.583 122.820 -0.192 0.000 1.877 59 A HA -0.073 4.248 4.320 0.002 0.000 0.216 59 A C 2.166 179.681 177.584 -0.114 0.000 1.186 59 A CA 1.546 53.518 52.037 -0.109 0.000 0.620 59 A CB -0.634 18.328 19.000 -0.063 0.000 0.822 59 A HN 0.476 nan 8.150 nan 0.000 0.443 60 L N -1.639 119.519 121.223 -0.109 0.000 2.083 60 L HA -0.218 4.123 4.340 0.002 0.000 0.209 60 L C 2.623 179.447 176.870 -0.077 0.000 1.083 60 L CA 1.761 56.530 54.840 -0.118 0.000 0.752 60 L CB -0.745 41.237 42.059 -0.129 0.000 0.899 60 L HN 0.661 nan 8.230 nan 0.000 0.433 61 H N 0.331 119.309 119.070 -0.153 0.000 2.319 61 H HA -0.174 4.383 4.556 0.002 0.000 0.299 61 H C 2.396 177.644 175.328 -0.135 0.000 1.092 61 H CA 1.462 57.452 56.048 -0.095 0.000 1.302 61 H CB 0.200 29.968 29.762 0.010 0.000 1.373 61 H HN 0.226 nan 8.280 nan 0.000 0.497 62 L N 0.230 121.368 121.223 -0.142 0.000 2.046 62 L HA -0.149 4.192 4.340 0.002 0.000 0.208 62 L C 3.075 179.810 176.870 -0.225 0.000 1.077 62 L CA 0.800 55.532 54.840 -0.179 0.000 0.747 62 L CB -0.588 41.443 42.059 -0.046 0.000 0.896 62 L HN 0.383 nan 8.230 nan 0.000 0.432 63 A N 0.507 123.124 122.820 -0.338 0.000 1.865 63 A HA -0.203 4.118 4.320 0.002 0.000 0.217 63 A C 2.262 179.514 177.584 -0.554 0.000 1.191 63 A CA 1.581 53.170 52.037 -0.748 0.000 0.623 63 A CB -0.811 17.787 19.000 -0.670 0.000 0.826 63 A HN 0.344 nan 8.150 nan 0.000 0.444 64 L N -1.259 119.798 121.223 -0.277 0.000 2.042 64 L HA -0.218 4.123 4.340 0.002 0.000 0.210 64 L C 2.858 179.668 176.870 -0.100 0.000 1.076 64 L CA 1.961 56.710 54.840 -0.152 0.000 0.749 64 L CB -0.466 41.551 42.059 -0.069 0.000 0.893 64 L HN 0.486 nan 8.230 nan 0.000 0.432 65 R N 0.268 120.713 120.500 -0.092 0.000 2.066 65 R HA -0.136 4.205 4.340 0.002 0.000 0.232 65 R C 2.220 178.516 176.300 -0.007 0.000 1.131 65 R CA 1.792 57.854 56.100 -0.063 0.000 0.955 65 R CB -0.162 30.038 30.300 -0.168 0.000 0.851 65 R HN 0.373 nan 8.270 nan 0.000 0.432 66 V N -1.835 118.076 119.914 -0.005 0.000 2.970 66 V HA 0.090 4.211 4.120 0.002 0.000 0.260 66 V C 1.989 178.138 176.094 0.092 0.000 1.100 66 V CA 1.467 63.829 62.300 0.103 0.000 1.122 66 V CB -0.532 31.371 31.823 0.135 0.000 0.721 66 V HN 0.331 nan 8.190 nan 0.000 0.483 67 A N 0.314 123.137 122.820 0.005 0.000 2.206 67 A HA 0.444 4.765 4.320 0.002 0.000 0.211 67 A C 2.111 179.734 177.584 0.065 0.000 1.158 67 A CA 1.091 53.179 52.037 0.085 0.000 0.761 67 A CB -0.709 18.314 19.000 0.039 0.000 0.801 67 A HN 1.685 nan 8.150 nan 0.000 0.473 68 G N -1.745 107.083 108.800 0.047 0.000 2.159 68 G HA2 -0.182 3.779 3.960 0.002 0.000 0.227 68 G HA3 -0.182 3.779 3.960 0.002 0.000 0.227 68 G C 0.157 175.074 174.900 0.029 0.000 0.986 68 G CA -0.013 45.114 45.100 0.045 0.000 0.651 68 G HN 0.739 nan 8.290 nan 0.000 0.523 69 V N 2.073 121.995 119.914 0.015 0.000 2.529 69 V HA 0.405 4.526 4.120 0.002 0.000 0.292 69 V C 0.536 176.645 176.094 0.025 0.000 1.028 69 V CA 0.275 62.580 62.300 0.009 0.000 1.074 69 V CB 1.160 32.977 31.823 -0.010 0.000 0.958 69 V HN 0.321 nan 8.190 nan 0.000 0.481 70 K N 3.224 123.639 120.400 0.025 0.000 2.346 70 K HA 0.410 4.731 4.320 0.002 0.000 0.238 70 K C -0.357 176.263 176.600 0.033 0.000 1.039 70 K CA -1.069 55.241 56.287 0.038 0.000 0.861 70 K CB 1.270 33.792 32.500 0.037 0.000 1.278 70 K HN 0.702 nan 8.250 nan 0.000 0.460 71 Q N 1.110 120.935 119.800 0.042 0.000 2.304 71 Q HA -0.115 4.226 4.340 0.002 0.000 0.301 71 Q C -0.721 175.292 176.000 0.023 0.000 1.063 71 Q CA 1.119 56.944 55.803 0.036 0.000 0.947 71 Q CB 0.137 28.900 28.738 0.041 0.000 1.201 71 Q HN 0.539 nan 8.270 nan 0.000 0.389 72 D N 1.296 121.706 120.400 0.016 0.000 2.911 72 D HA -0.164 4.477 4.640 0.002 0.000 0.199 72 D C -0.900 175.399 176.300 -0.001 0.000 1.041 72 D CA 1.338 55.343 54.000 0.008 0.000 1.013 72 D CB -0.712 40.095 40.800 0.012 0.000 1.093 72 D HN 0.646 nan 8.370 nan 0.000 0.431 73 D N -0.003 120.395 120.400 -0.004 0.000 2.360 73 D HA 0.210 4.851 4.640 0.002 0.000 0.242 73 D C 1.022 177.304 176.300 -0.031 0.000 1.184 73 D CA -0.037 53.956 54.000 -0.013 0.000 0.930 73 D CB 0.614 41.407 40.800 -0.010 0.000 1.161 73 D HN 0.058 nan 8.370 nan 0.000 0.447 74 I N 1.266 121.812 120.570 -0.040 0.000 2.353 74 I HA 0.220 4.391 4.170 0.002 0.000 0.293 74 I C -0.103 175.962 176.117 -0.086 0.000 0.992 74 I CA -0.592 60.670 61.300 -0.063 0.000 1.268 74 I CB 1.143 39.111 38.000 -0.052 0.000 1.387 74 I HN -0.047 nan 8.210 nan 0.000 0.478 75 V N 7.132 126.966 119.914 -0.132 0.000 2.443 75 V HA 0.379 4.500 4.120 0.002 0.000 0.293 75 V C 0.223 176.181 176.094 -0.226 0.000 1.021 75 V CA -0.678 61.527 62.300 -0.158 0.000 0.848 75 V CB 2.011 33.734 31.823 -0.166 0.000 0.998 75 V HN 0.475 nan 8.190 nan 0.000 0.424 76 L N 4.172 125.282 121.223 -0.188 0.000 2.439 76 L HA 0.729 5.070 4.340 0.002 0.000 0.269 76 L C 0.524 177.245 176.870 -0.249 0.000 1.179 76 L CA 0.395 55.109 54.840 -0.210 0.000 0.828 76 L CB 0.961 42.934 42.059 -0.142 0.000 1.106 76 L HN 0.825 nan 8.230 nan 0.000 0.467 77 A N 1.554 124.199 122.820 -0.292 0.000 2.610 77 A HA 0.647 4.968 4.320 0.002 0.000 0.291 77 A C -0.857 176.675 177.584 -0.086 0.000 1.086 77 A CA -0.579 51.312 52.037 -0.243 0.000 0.677 77 A CB 1.383 20.153 19.000 -0.382 0.000 1.278 77 A HN 0.524 nan 8.150 nan 0.000 0.414 78 S N 0.339 116.030 115.700 -0.014 0.000 2.548 78 S HA 0.343 4.814 4.470 0.002 0.000 0.277 78 S C 1.276 176.013 174.600 0.229 0.000 1.315 78 S CA 0.258 58.509 58.200 0.085 0.000 1.050 78 S CB 1.551 64.766 63.200 0.024 0.000 0.918 78 S HN 0.938 nan 8.310 nan 0.000 0.497 79 S N 1.700 117.573 115.700 0.288 0.000 2.388 79 S HA 0.087 4.558 4.470 0.002 0.000 0.223 79 S C 0.441 175.173 174.600 0.221 0.000 1.034 79 S CA 0.182 58.540 58.200 0.263 0.000 0.963 79 S CB -0.158 63.247 63.200 0.341 0.000 0.827 79 S HN 0.605 nan 8.310 nan 0.000 0.481 80 F N 2.915 122.922 119.950 0.095 0.000 2.566 80 F HA 0.528 5.056 4.527 0.001 0.000 0.349 80 F C 0.256 176.058 175.800 0.003 0.000 1.245 80 F CA 0.086 58.149 58.000 0.105 0.000 1.169 80 F CB -0.112 39.007 39.000 0.197 0.000 1.470 80 F HN 0.101 nan 8.300 nan 0.000 0.634 81 T N 4.284 118.722 114.554 -0.194 0.000 2.653 81 T HA 0.338 4.689 4.350 0.002 0.000 0.306 81 T C -1.827 172.455 174.700 -0.697 0.000 1.426 81 T CA -0.530 61.242 62.100 -0.546 0.000 1.008 81 T CB 0.381 69.066 68.868 -0.306 0.000 1.692 81 T HN 0.053 nan 8.240 nan 0.000 0.483 82 F N 2.250 121.529 119.950 -1.117 0.000 2.420 82 F HA 0.546 5.074 4.527 0.001 0.000 0.342 82 F C 1.232 176.787 175.800 -0.409 0.000 1.113 82 F CA -1.755 55.616 58.000 -1.048 0.000 1.059 82 F CB 0.470 38.643 39.000 -1.378 0.000 1.128 82 F HN 0.642 nan 8.300 nan 0.000 0.475 83 I N 5.022 125.310 120.570 -0.470 0.000 2.399 83 I HA -0.272 3.899 4.170 0.002 0.000 0.254 83 I C 1.948 177.720 176.117 -0.574 0.000 1.146 83 I CA 1.823 62.900 61.300 -0.371 0.000 1.412 83 I CB -0.044 37.831 38.000 -0.209 0.000 1.076 83 I HN 0.797 nan 8.210 nan 0.000 0.432 84 A N -0.380 121.730 122.820 -1.182 0.000 2.024 84 A HA -0.210 4.111 4.320 0.002 0.000 0.220 84 A C 2.344 179.688 177.584 -0.401 0.000 1.164 84 A CA 2.144 53.724 52.037 -0.762 0.000 0.643 84 A CB -0.698 17.812 19.000 -0.818 0.000 0.806 84 A HN 0.535 nan 8.150 nan 0.000 0.451 85 S N -0.926 114.557 115.700 -0.361 0.000 2.428 85 S HA -0.045 4.426 4.470 0.002 0.000 0.230 85 S C 1.692 176.160 174.600 -0.220 0.000 1.014 85 S CA 1.379 59.437 58.200 -0.237 0.000 0.957 85 S CB -0.118 62.953 63.200 -0.215 0.000 0.784 85 S HN 0.915 nan 8.310 nan 0.000 0.499 86 V N -1.543 118.250 119.914 -0.201 0.000 3.661 86 V HA 0.511 4.632 4.120 0.002 0.000 0.271 86 V C 1.997 177.980 176.094 -0.185 0.000 1.315 86 V CA 0.479 62.682 62.300 -0.161 0.000 1.072 86 V CB -0.655 31.132 31.823 -0.060 0.000 0.830 86 V HN 0.287 nan 8.190 nan 0.000 0.443 87 A N 1.478 124.145 122.820 -0.254 0.000 1.948 87 A HA -0.046 4.275 4.320 0.002 0.000 0.220 87 A C 0.554 177.531 177.584 -1.011 0.000 1.177 87 A CA 2.339 54.115 52.037 -0.436 0.000 0.636 87 A CB -1.868 16.904 19.000 -0.381 0.000 0.815 87 A HN 0.598 nan 8.150 nan 0.000 0.449 88 P HA -0.140 nan 4.420 nan 0.000 0.219 88 P C 1.258 178.230 177.300 -0.547 0.000 1.146 88 P CA 0.881 63.383 63.100 -0.997 0.000 0.808 88 P CB -0.112 31.334 31.700 -0.423 0.000 0.779 89 I N -1.379 118.971 120.570 -0.367 0.000 2.226 89 I HA -0.273 3.898 4.170 0.002 0.000 0.245 89 I C 2.062 178.095 176.117 -0.139 0.000 1.100 89 I CA 1.340 62.518 61.300 -0.203 0.000 1.374 89 I CB -0.689 37.197 38.000 -0.190 0.000 1.057 89 I HN 0.059 nan 8.210 nan 0.000 0.413 90 C N -0.115 119.089 119.300 -0.161 0.000 2.440 90 C HA -0.165 4.296 4.460 0.002 0.000 0.278 90 C C 2.663 177.686 174.990 0.054 0.000 1.295 90 C CA 0.366 59.367 59.018 -0.028 0.000 1.738 90 C CB -1.250 26.497 27.740 0.012 0.000 1.987 90 C HN 0.469 nan 8.230 nan 0.000 0.492 91 Y N 0.862 121.103 120.300 -0.099 0.000 2.207 91 Y HA -0.163 4.388 4.550 0.002 0.000 0.287 91 Y C 2.217 178.103 175.900 -0.024 0.000 1.156 91 Y CA 0.566 58.588 58.100 -0.130 0.000 1.182 91 Y CB -0.367 37.838 38.460 -0.425 0.000 0.979 91 Y HN 0.289 nan 8.280 nan 0.000 0.521 92 L N -0.062 121.243 121.223 0.138 0.000 2.591 92 L HA 0.023 4.364 4.340 0.002 0.000 0.228 92 L C 0.506 177.425 176.870 0.082 0.000 1.133 92 L CA 0.363 55.283 54.840 0.133 0.000 0.880 92 L CB -0.242 41.884 42.059 0.111 0.000 1.033 92 L HN 0.149 nan 8.230 nan 0.000 0.450 93 K N -0.173 120.266 120.400 0.066 0.000 3.117 93 K HA -0.187 4.134 4.320 0.002 0.000 0.269 93 K C 0.281 176.897 176.600 0.028 0.000 1.098 93 K CA 0.358 56.674 56.287 0.048 0.000 0.785 93 K CB -1.390 31.141 32.500 0.052 0.000 1.242 93 K HN 0.424 nan 8.250 nan 0.000 0.491 94 A N 0.817 123.642 122.820 0.009 0.000 2.242 94 A HA 0.595 4.916 4.320 0.002 0.000 0.304 94 A C -0.087 177.481 177.584 -0.026 0.000 1.100 94 A CA -0.403 51.626 52.037 -0.014 0.000 0.860 94 A CB 0.610 19.589 19.000 -0.035 0.000 1.168 94 A HN 0.081 nan 8.150 nan 0.000 0.503 95 K N 1.501 121.872 120.400 -0.047 0.000 2.307 95 K HA 0.442 4.763 4.320 0.002 0.000 0.263 95 K C -2.900 173.612 176.600 -0.147 0.000 0.973 95 K CA -2.024 54.227 56.287 -0.059 0.000 0.846 95 K CB 1.715 34.195 32.500 -0.035 0.000 1.100 95 K HN 0.480 nan 8.250 nan 0.000 0.438 96 P HA 0.258 nan 4.420 nan 0.000 0.284 96 P C -0.575 176.390 177.300 -0.558 0.000 1.253 96 P CA -0.589 62.193 63.100 -0.530 0.000 0.800 96 P CB 1.267 32.480 31.700 -0.811 0.000 0.961 97 V N 4.463 124.021 119.914 -0.593 0.000 2.409 97 V HA 0.312 4.433 4.120 0.002 0.000 0.290 97 V C -0.149 175.687 176.094 -0.430 0.000 1.017 97 V CA -0.407 61.693 62.300 -0.333 0.000 0.841 97 V CB 0.566 32.317 31.823 -0.119 0.000 1.003 97 V HN 0.368 nan 8.190 nan 0.000 0.426 98 F N 5.078 125.003 119.950 -0.042 0.000 2.385 98 F HA 0.635 5.163 4.527 0.001 0.000 0.336 98 F C 0.337 176.172 175.800 0.059 0.000 1.100 98 F CA -0.497 57.486 58.000 -0.029 0.000 1.116 98 F CB 1.157 40.129 39.000 -0.047 0.000 1.166 98 F HN 0.230 nan 8.300 nan 0.000 0.511 99 I N 2.005 122.709 120.570 0.224 0.000 2.466 99 I HA 0.191 4.362 4.170 0.002 0.000 0.289 99 I C -0.214 176.002 176.117 0.164 0.000 1.026 99 I CA -0.915 60.484 61.300 0.164 0.000 1.078 99 I CB 1.532 39.569 38.000 0.062 0.000 1.249 99 I HN 0.509 nan 8.210 nan 0.000 0.429 100 D N 3.846 124.324 120.400 0.130 0.000 2.352 100 D HA 0.107 4.748 4.640 0.002 0.000 0.238 100 D C -0.258 176.116 176.300 0.123 0.000 1.286 100 D CA 0.030 54.099 54.000 0.114 0.000 0.923 100 D CB 1.215 42.032 40.800 0.028 0.000 1.146 100 D HN 0.667 nan 8.370 nan 0.000 0.471 101 C N -0.144 119.232 119.300 0.127 0.000 2.451 101 C HA 0.806 5.267 4.460 0.002 0.000 0.391 101 C C -0.039 175.049 174.990 0.164 0.000 1.286 101 C CA -0.632 58.502 59.018 0.194 0.000 1.935 101 C CB 0.990 28.945 27.740 0.360 0.000 2.188 101 C HN 0.698 nan 8.230 nan 0.000 0.523 102 D N -0.800 119.740 120.400 0.234 0.000 2.668 102 D HA 0.254 4.895 4.640 0.002 0.000 0.249 102 D C 0.991 177.498 176.300 0.345 0.000 1.150 102 D CA -0.287 53.844 54.000 0.218 0.000 1.090 102 D CB -0.016 40.876 40.800 0.155 0.000 1.244 102 D HN 0.730 nan 8.370 nan 0.000 0.636 103 E N -0.566 119.798 120.200 0.273 0.000 2.463 103 E HA -0.160 4.191 4.350 0.002 0.000 0.201 103 E C 1.103 177.744 176.600 0.068 0.000 1.045 103 E CA 1.417 57.970 56.400 0.255 0.000 0.872 103 E CB -0.819 28.998 29.700 0.194 0.000 0.797 103 E HN 0.572 nan 8.360 nan 0.000 0.538 104 T N -4.075 110.543 114.554 0.107 0.000 3.060 104 T HA 0.074 4.425 4.350 0.002 0.000 0.249 104 T C 0.747 175.517 174.700 0.117 0.000 1.079 104 T CA 0.150 62.255 62.100 0.008 0.000 1.013 104 T CB -0.681 68.243 68.868 0.092 0.000 0.975 104 T HN 0.400 nan 8.240 nan 0.000 0.518 105 Y N -0.279 120.214 120.300 0.322 0.000 4.866 105 Y HA -0.241 4.311 4.550 0.002 0.000 0.282 105 Y C 0.298 176.480 175.900 0.469 0.000 0.899 105 Y CA 0.055 58.460 58.100 0.509 0.000 1.720 105 Y CB -1.762 36.992 38.460 0.490 0.000 1.107 105 Y HN 0.362 nan 8.280 nan 0.000 0.460 106 N N 1.272 120.230 118.700 0.430 0.000 2.518 106 N HA 0.441 5.182 4.740 0.002 0.000 0.284 106 N C 0.008 175.636 175.510 0.197 0.000 1.230 106 N CA -0.702 52.507 53.050 0.266 0.000 0.941 106 N CB 0.875 39.456 38.487 0.156 0.000 1.219 106 N HN 0.057 nan 8.380 nan 0.000 0.560 107 I N 0.819 121.454 120.570 0.109 0.000 2.996 107 I HA -0.209 3.962 4.170 0.002 0.000 0.310 107 I C 0.709 176.862 176.117 0.060 0.000 1.225 107 I CA 0.602 61.944 61.300 0.071 0.000 1.442 107 I CB -0.267 37.735 38.000 0.004 0.000 1.334 107 I HN 0.460 nan 8.210 nan 0.000 0.550 108 D N 5.446 125.884 120.400 0.063 0.000 2.351 108 D HA 0.125 4.766 4.640 0.002 0.000 0.251 108 D C 0.993 177.299 176.300 0.010 0.000 1.137 108 D CA -0.431 53.598 54.000 0.048 0.000 0.879 108 D CB 1.368 42.199 40.800 0.051 0.000 1.181 108 D HN 0.279 nan 8.370 nan 0.000 0.448 109 V N 3.647 123.567 119.914 0.009 0.000 2.287 109 V HA -0.248 3.873 4.120 0.002 0.000 0.248 109 V C 1.606 177.685 176.094 -0.026 0.000 1.053 109 V CA 1.850 64.143 62.300 -0.011 0.000 1.027 109 V CB -0.518 31.306 31.823 0.001 0.000 0.646 109 V HN 0.696 nan 8.190 nan 0.000 0.447 110 D N 0.108 120.499 120.400 -0.014 0.000 2.092 110 D HA -0.149 4.492 4.640 0.002 0.000 0.193 110 D C 2.159 178.424 176.300 -0.058 0.000 0.994 110 D CA 1.362 55.347 54.000 -0.025 0.000 0.828 110 D CB -0.400 40.398 40.800 -0.004 0.000 0.963 110 D HN 0.323 nan 8.370 nan 0.000 0.450 111 L N 0.163 121.356 121.223 -0.050 0.000 2.079 111 L HA -0.168 4.173 4.340 0.002 0.000 0.210 111 L C 2.444 179.184 176.870 -0.217 0.000 1.081 111 L CA 0.398 55.179 54.840 -0.098 0.000 0.752 111 L CB -0.352 41.700 42.059 -0.011 0.000 0.896 111 L HN 0.093 nan 8.230 nan 0.000 0.433 112 L N 0.191 121.328 121.223 -0.142 0.000 1.994 112 L HA -0.207 4.134 4.340 0.002 0.000 0.208 112 L C 2.499 179.257 176.870 -0.187 0.000 1.071 112 L CA 1.865 56.609 54.840 -0.160 0.000 0.745 112 L CB -0.454 41.548 42.059 -0.095 0.000 0.892 112 L HN 0.049 nan 8.230 nan 0.000 0.431 113 K N -0.840 119.478 120.400 -0.137 0.000 2.063 113 K HA -0.205 4.116 4.320 0.002 0.000 0.208 113 K C 2.019 178.523 176.600 -0.161 0.000 1.048 113 K CA 1.702 57.918 56.287 -0.119 0.000 0.928 113 K CB -0.560 31.895 32.500 -0.074 0.000 0.713 113 K HN 0.246 nan 8.250 nan 0.000 0.442 114 L N 1.070 122.170 121.223 -0.204 0.000 2.012 114 L HA -0.182 4.159 4.340 0.002 0.000 0.210 114 L C 2.157 178.785 176.870 -0.405 0.000 1.073 114 L CA 2.016 56.714 54.840 -0.236 0.000 0.748 114 L CB -0.791 41.145 42.059 -0.205 0.000 0.891 114 L HN 0.169 nan 8.230 nan 0.000 0.431 115 A N -0.319 122.056 122.820 -0.741 0.000 1.902 115 A HA -0.177 4.144 4.320 0.002 0.000 0.217 115 A C 2.270 179.689 177.584 -0.275 0.000 1.181 115 A CA 2.079 53.622 52.037 -0.823 0.000 0.623 115 A CB -0.891 17.610 19.000 -0.831 0.000 0.818 115 A HN 0.526 nan 8.150 nan 0.000 0.443 116 I N -0.583 119.862 120.570 -0.209 0.000 2.286 116 I HA -0.253 3.918 4.170 0.002 0.000 0.248 116 I C 2.536 178.607 176.117 -0.076 0.000 1.115 116 I CA 1.832 63.064 61.300 -0.112 0.000 1.392 116 I CB -0.254 37.689 38.000 -0.096 0.000 1.065 116 I HN 0.410 nan 8.210 nan 0.000 0.418 117 K N 1.461 121.811 120.400 -0.084 0.000 2.031 117 K HA -0.150 4.171 4.320 0.002 0.000 0.205 117 K C 1.730 178.320 176.600 -0.016 0.000 1.049 117 K CA 1.366 57.626 56.287 -0.045 0.000 0.939 117 K CB 0.036 32.509 32.500 -0.045 0.000 0.717 117 K HN 0.314 nan 8.250 nan 0.000 0.438 118 E N 0.026 120.225 120.200 -0.002 0.000 2.511 118 E HA -0.038 4.313 4.350 0.002 0.000 0.196 118 E C -0.081 176.559 176.600 0.066 0.000 1.066 118 E CA -0.227 56.208 56.400 0.059 0.000 0.871 118 E CB 0.074 29.863 29.700 0.148 0.000 0.863 118 E HN 0.201 nan 8.360 nan 0.000 0.520 119 C N 2.260 121.582 119.300 0.037 0.000 2.555 119 C HA 0.051 4.512 4.460 0.002 0.000 0.385 119 C C 1.710 176.710 174.990 0.017 0.000 1.296 119 C CA -0.301 58.736 59.018 0.033 0.000 1.757 119 C CB -0.331 27.413 27.740 0.007 0.000 2.445 119 C HN 0.431 nan 8.230 nan 0.000 0.571 120 E N 1.654 121.866 120.200 0.019 0.000 2.204 120 E HA -0.118 4.233 4.350 0.002 0.000 0.194 120 E C 0.668 177.271 176.600 0.005 0.000 0.989 120 E CA 0.800 57.207 56.400 0.012 0.000 0.824 120 E CB 0.276 29.983 29.700 0.012 0.000 0.756 120 E HN 0.573 nan 8.360 nan 0.000 0.477 121 K N 1.031 121.433 120.400 0.003 0.000 2.358 121 K HA 0.294 4.615 4.320 0.002 0.000 0.260 121 K C -0.767 175.828 176.600 -0.009 0.000 0.956 121 K CA -0.298 55.987 56.287 -0.002 0.000 0.834 121 K CB 1.251 33.749 32.500 -0.003 0.000 1.102 121 K HN -0.196 nan 8.250 nan 0.000 0.431 122 K N 4.795 125.189 120.400 -0.011 0.000 2.412 122 K HA 0.160 4.481 4.320 0.002 0.000 0.284 122 K C -2.346 174.240 176.600 -0.023 0.000 1.046 122 K CA -1.118 55.159 56.287 -0.017 0.000 0.999 122 K CB -0.586 31.905 32.500 -0.014 0.000 0.941 122 K HN 0.523 nan 8.250 nan 0.000 0.474 123 P HA 0.104 nan 4.420 nan 0.000 0.267 123 P C -0.197 177.081 177.300 -0.035 0.000 1.205 123 P CA -0.163 62.911 63.100 -0.044 0.000 0.765 123 P CB 1.146 32.809 31.700 -0.062 0.000 0.828 124 K N 1.337 121.717 120.400 -0.033 0.000 2.155 124 K HA 0.117 4.438 4.320 0.002 0.000 0.203 124 K C 0.941 177.530 176.600 -0.018 0.000 1.052 124 K CA 0.993 57.269 56.287 -0.019 0.000 0.948 124 K CB 0.178 32.671 32.500 -0.013 0.000 0.728 124 K HN 0.648 nan 8.250 nan 0.000 0.448 125 A N 0.533 123.331 122.820 -0.038 0.000 2.599 125 A HA 0.578 4.899 4.320 0.002 0.000 0.290 125 A C -2.074 175.469 177.584 -0.068 0.000 1.101 125 A CA -0.793 51.223 52.037 -0.036 0.000 0.674 125 A CB 1.298 20.282 19.000 -0.026 0.000 1.277 125 A HN 0.064 nan 8.150 nan 0.000 0.419 126 L N 0.441 121.626 121.223 -0.064 0.000 2.410 126 L HA 0.752 5.093 4.340 0.002 0.000 0.270 126 L C -1.513 175.300 176.870 -0.096 0.000 0.983 126 L CA -0.231 54.553 54.840 -0.093 0.000 0.822 126 L CB 1.391 43.400 42.059 -0.084 0.000 1.285 126 L HN 0.567 nan 8.230 nan 0.000 0.409 127 I N 6.065 126.557 120.570 -0.130 0.000 2.306 127 I HA 0.270 4.440 4.170 0.002 0.000 0.288 127 I C -0.815 175.211 176.117 -0.151 0.000 1.036 127 I CA -0.614 60.605 61.300 -0.135 0.000 1.221 127 I CB 1.425 39.331 38.000 -0.157 0.000 1.385 127 I HN 0.492 nan 8.210 nan 0.000 0.472 128 L N 7.260 128.383 121.223 -0.167 0.000 2.264 128 L HA 0.430 4.771 4.340 0.002 0.000 0.289 128 L C 0.044 176.719 176.870 -0.325 0.000 1.044 128 L CA 0.473 55.174 54.840 -0.232 0.000 0.807 128 L CB 1.282 43.183 42.059 -0.264 0.000 1.192 128 L HN 0.413 nan 8.230 nan 0.000 0.425 129 T N 4.395 118.784 114.554 -0.275 0.000 2.845 129 T HA 0.342 4.693 4.350 0.002 0.000 0.288 129 T C -0.321 174.200 174.700 -0.298 0.000 0.980 129 T CA -0.168 61.776 62.100 -0.259 0.000 1.071 129 T CB 0.235 68.990 68.868 -0.187 0.000 0.941 129 T HN 0.392 nan 8.240 nan 0.000 0.487 130 H N 3.301 122.346 119.070 -0.042 0.000 2.702 130 H HA 0.247 4.804 4.556 0.001 0.000 0.252 130 H C -0.146 175.194 175.328 0.019 0.000 1.493 130 H CA -0.728 55.321 56.048 0.002 0.000 1.273 130 H CB 0.168 29.928 29.762 -0.004 0.000 1.537 130 H HN 0.278 nan 8.280 nan 0.000 0.547 131 L N 3.016 124.307 121.223 0.114 0.000 2.559 131 L HA -0.091 4.250 4.340 0.002 0.000 0.274 131 L C 0.176 177.194 176.870 0.247 0.000 1.205 131 L CA 0.633 55.495 54.840 0.037 0.000 0.907 131 L CB -0.450 41.625 42.059 0.026 0.000 1.153 131 L HN 0.603 nan 8.230 nan 0.000 0.490 132 Y N 3.175 123.599 120.300 0.206 0.000 4.324 132 Y HA -0.265 4.286 4.550 0.002 0.000 0.224 132 Y C 1.611 177.634 175.900 0.205 0.000 1.113 132 Y CA 0.912 59.147 58.100 0.225 0.000 1.887 132 Y CB -1.746 36.856 38.460 0.237 0.000 1.602 132 Y HN 0.947 nan 8.280 nan 0.000 0.654 133 G N -1.282 107.678 108.800 0.267 0.000 2.225 133 G HA2 -0.336 3.625 3.960 0.002 0.000 0.254 133 G HA3 -0.336 3.625 3.960 0.002 0.000 0.254 133 G C 0.051 175.051 174.900 0.167 0.000 0.988 133 G CA 0.038 45.257 45.100 0.198 0.000 0.625 133 G HN 0.393 nan 8.290 nan 0.000 0.527 134 N N 1.479 120.309 118.700 0.215 0.000 2.513 134 N HA 0.562 5.303 4.740 0.002 0.000 0.268 134 N C 0.530 176.146 175.510 0.176 0.000 1.180 134 N CA 0.785 53.934 53.050 0.166 0.000 0.948 134 N CB 1.215 39.808 38.487 0.177 0.000 1.083 134 N HN 0.798 nan 8.380 nan 0.000 0.455 135 A N 1.111 124.001 122.820 0.116 0.000 2.354 135 A HA 0.644 4.964 4.320 0.002 0.000 0.269 135 A C 0.367 178.040 177.584 0.149 0.000 1.109 135 A CA -0.510 51.581 52.037 0.089 0.000 0.800 135 A CB 0.198 19.245 19.000 0.078 0.000 1.045 135 A HN 0.712 nan 8.150 nan 0.000 0.489 136 A N 1.734 124.651 122.820 0.162 0.000 2.246 136 A HA 0.545 4.866 4.320 0.002 0.000 0.291 136 A C 0.248 177.774 177.584 -0.095 0.000 1.103 136 A CA -0.646 51.420 52.037 0.049 0.000 0.844 136 A CB 0.232 19.227 19.000 -0.009 0.000 1.136 136 A HN 0.746 nan 8.150 nan 0.000 0.500 137 K N 1.553 121.917 120.400 -0.059 0.000 2.054 137 K HA 0.058 4.379 4.320 0.002 0.000 0.242 137 K C 0.637 177.091 176.600 -0.244 0.000 1.157 137 K CA -0.276 55.969 56.287 -0.070 0.000 1.079 137 K CB -0.015 32.495 32.500 0.018 0.000 1.331 137 K HN 0.549 nan 8.250 nan 0.000 0.317 138 M N 0.916 120.111 119.600 -0.674 0.000 2.117 138 M HA -0.168 4.313 4.480 0.002 0.000 0.262 138 M C 1.062 177.167 176.300 -0.325 0.000 1.065 138 M CA 1.672 56.513 55.300 -0.766 0.000 1.114 138 M CB -0.595 30.983 32.600 -1.703 0.000 1.361 138 M HN 0.432 nan 8.290 nan 0.000 0.408 139 D N 0.548 120.880 120.400 -0.114 0.000 2.104 139 D HA -0.165 4.476 4.640 0.002 0.000 0.194 139 D C 2.009 178.326 176.300 0.028 0.000 0.994 139 D CA 1.426 55.474 54.000 0.080 0.000 0.830 139 D CB -0.135 40.778 40.800 0.188 0.000 0.959 139 D HN 0.414 nan 8.370 nan 0.000 0.452 140 E N 0.345 120.550 120.200 0.008 0.000 2.028 140 E HA -0.065 4.286 4.350 0.002 0.000 0.191 140 E C 2.367 178.952 176.600 -0.025 0.000 0.988 140 E CA 0.485 56.885 56.400 0.000 0.000 0.799 140 E CB -0.184 29.519 29.700 0.005 0.000 0.755 140 E HN 0.306 nan 8.360 nan 0.000 0.447 141 I N 0.332 120.867 120.570 -0.058 0.000 2.226 141 I HA -0.253 3.918 4.170 0.002 0.000 0.245 141 I C 2.127 178.216 176.117 -0.047 0.000 1.100 141 I CA 0.703 61.963 61.300 -0.066 0.000 1.374 141 I CB -0.246 37.694 38.000 -0.101 0.000 1.057 141 I HN 0.005 nan 8.210 nan 0.000 0.413 142 V N 0.713 120.604 119.914 -0.038 0.000 2.295 142 V HA -0.282 3.839 4.120 0.002 0.000 0.246 142 V C 2.564 178.665 176.094 0.011 0.000 1.049 142 V CA 2.178 64.483 62.300 0.008 0.000 1.024 142 V CB -0.588 31.275 31.823 0.067 0.000 0.648 142 V HN 0.420 nan 8.190 nan 0.000 0.447 143 E N 0.569 120.776 120.200 0.012 0.000 2.051 143 E HA -0.191 4.160 4.350 0.002 0.000 0.192 143 E C 1.961 178.560 176.600 -0.002 0.000 0.991 143 E CA 1.622 58.029 56.400 0.011 0.000 0.799 143 E CB -0.424 29.286 29.700 0.017 0.000 0.748 143 E HN 0.588 nan 8.360 nan 0.000 0.449 144 I N -0.143 120.420 120.570 -0.012 0.000 2.208 144 I HA -0.371 3.800 4.170 0.002 0.000 0.245 144 I C 2.326 178.429 176.117 -0.024 0.000 1.097 144 I CA 1.102 62.389 61.300 -0.022 0.000 1.363 144 I CB -0.342 37.637 38.000 -0.035 0.000 1.051 144 I HN 0.265 nan 8.210 nan 0.000 0.413 145 C N 0.441 119.728 119.300 -0.022 0.000 2.440 145 C HA -0.143 4.318 4.460 0.002 0.000 0.278 145 C C 2.847 177.830 174.990 -0.011 0.000 1.295 145 C CA 0.779 59.785 59.018 -0.020 0.000 1.738 145 C CB -0.880 26.850 27.740 -0.017 0.000 1.987 145 C HN 0.461 nan 8.230 nan 0.000 0.492 146 K N 1.261 121.658 120.400 -0.005 0.000 2.001 146 K HA -0.193 4.128 4.320 0.002 0.000 0.208 146 K C 1.977 178.574 176.600 -0.005 0.000 1.048 146 K CA 1.837 58.122 56.287 -0.002 0.000 0.932 146 K CB -0.260 32.242 32.500 0.003 0.000 0.715 146 K HN 0.315 nan 8.250 nan 0.000 0.437 147 E N 0.799 120.995 120.200 -0.006 0.000 2.265 147 E HA -0.132 4.218 4.350 0.002 0.000 0.196 147 E C 0.873 177.466 176.600 -0.011 0.000 0.996 147 E CA 1.268 57.663 56.400 -0.007 0.000 0.832 147 E CB 0.046 29.741 29.700 -0.008 0.000 0.756 147 E HN 0.321 nan 8.360 nan 0.000 0.491 148 N N 0.169 118.860 118.700 -0.014 0.000 2.203 148 N HA -0.053 4.688 4.740 0.002 0.000 0.207 148 N C -0.752 174.749 175.510 -0.014 0.000 1.130 148 N CA 0.792 53.831 53.050 -0.017 0.000 0.861 148 N CB 0.501 38.972 38.487 -0.026 0.000 1.005 148 N HN 0.099 nan 8.380 nan 0.000 0.507 149 D N 0.658 121.052 120.400 -0.010 0.000 2.697 149 D HA -0.161 4.480 4.640 0.002 0.000 0.238 149 D C -0.309 175.987 176.300 -0.005 0.000 1.152 149 D CA 0.410 54.407 54.000 -0.005 0.000 0.666 149 D CB -1.851 38.947 40.800 -0.004 0.000 1.037 149 D HN 0.299 nan 8.370 nan 0.000 0.423 150 I N 0.309 120.875 120.570 -0.008 0.000 2.378 150 I HA 0.410 4.581 4.170 0.002 0.000 0.291 150 I C 0.850 176.968 176.117 0.003 0.000 0.992 150 I CA -1.117 60.177 61.300 -0.010 0.000 1.154 150 I CB 2.051 40.036 38.000 -0.025 0.000 1.315 150 I HN -0.021 nan 8.210 nan 0.000 0.448 151 V N 6.782 126.707 119.914 0.018 0.000 2.479 151 V HA 0.007 4.128 4.120 0.002 0.000 0.281 151 V C 0.086 176.207 176.094 0.044 0.000 1.031 151 V CA -0.202 62.129 62.300 0.051 0.000 1.038 151 V CB 1.041 32.925 31.823 0.101 0.000 0.981 151 V HN 0.373 nan 8.190 nan 0.000 0.478 152 L N 8.033 129.283 121.223 0.046 0.000 2.265 152 L HA 0.536 4.877 4.340 0.002 0.000 0.288 152 L C -0.321 176.595 176.870 0.077 0.000 1.058 152 L CA 0.455 55.315 54.840 0.033 0.000 0.809 152 L CB 0.556 42.627 42.059 0.021 0.000 1.179 152 L HN 0.514 nan 8.230 nan 0.000 0.429 153 I N 5.125 125.722 120.570 0.045 0.000 2.382 153 I HA 0.303 4.474 4.170 0.002 0.000 0.285 153 I C -0.262 175.846 176.117 -0.015 0.000 1.007 153 I CA -0.524 60.812 61.300 0.061 0.000 1.142 153 I CB 1.331 39.338 38.000 0.013 0.000 1.289 153 I HN 0.583 nan 8.210 nan 0.000 0.453 154 E N 4.535 124.737 120.200 0.004 0.000 2.194 154 E HA 0.084 4.435 4.350 0.002 0.000 0.284 154 E C -0.702 175.860 176.600 -0.062 0.000 1.035 154 E CA -0.415 55.968 56.400 -0.028 0.000 0.836 154 E CB 1.188 30.951 29.700 0.105 0.000 1.070 154 E HN 0.377 nan 8.360 nan 0.000 0.401 155 D N 2.949 123.280 120.400 -0.115 0.000 2.468 155 D HA 0.169 4.810 4.640 0.002 0.000 0.218 155 D C -0.334 175.949 176.300 -0.029 0.000 1.155 155 D CA -0.400 53.538 54.000 -0.103 0.000 0.924 155 D CB 0.459 41.174 40.800 -0.142 0.000 1.029 155 D HN 0.418 nan 8.370 nan 0.000 0.515 156 A N 3.214 126.045 122.820 0.018 0.000 2.708 156 A HA 0.531 4.852 4.320 0.002 0.000 0.293 156 A C 1.842 179.463 177.584 0.061 0.000 1.303 156 A CA 0.276 52.388 52.037 0.125 0.000 0.949 156 A CB -0.152 18.954 19.000 0.176 0.000 1.121 156 A HN 0.560 nan 8.150 nan 0.000 0.542 157 A N 0.403 123.215 122.820 -0.014 0.000 1.958 157 A HA -0.165 4.156 4.320 0.002 0.000 0.221 157 A C 1.540 179.055 177.584 -0.115 0.000 1.178 157 A CA 1.809 53.818 52.037 -0.047 0.000 0.642 157 A CB -0.133 18.851 19.000 -0.027 0.000 0.816 157 A HN 0.410 nan 8.150 nan 0.000 0.453 158 E N -1.537 118.612 120.200 -0.084 0.000 2.548 158 E HA 0.383 4.734 4.350 0.002 0.000 0.206 158 E C 0.764 177.291 176.600 -0.122 0.000 1.005 158 E CA 0.669 56.990 56.400 -0.132 0.000 0.951 158 E CB 0.424 30.137 29.700 0.023 0.000 1.035 158 E HN 0.536 nan 8.360 nan 0.000 0.470 159 A N 0.752 123.525 122.820 -0.078 0.000 2.503 159 A HA 0.185 4.506 4.320 0.002 0.000 0.263 159 A C 0.545 178.054 177.584 -0.124 0.000 1.258 159 A CA -0.418 51.594 52.037 -0.042 0.000 0.936 159 A CB 0.018 19.039 19.000 0.035 0.000 1.070 159 A HN 0.136 nan 8.150 nan 0.000 0.522 160 L N 0.739 121.778 121.223 -0.306 0.000 2.477 160 L HA 0.509 4.850 4.340 0.002 0.000 0.272 160 L C 1.132 177.769 176.870 -0.387 0.000 1.157 160 L CA 1.792 56.306 54.840 -0.544 0.000 0.889 160 L CB 0.184 41.723 42.059 -0.866 0.000 1.158 160 L HN 0.728 nan 8.230 nan 0.000 0.473 161 G N 2.294 110.999 108.800 -0.159 0.000 2.201 161 G HA2 -0.214 3.747 3.960 0.002 0.000 0.212 161 G HA3 -0.214 3.747 3.960 0.002 0.000 0.212 161 G C 0.355 175.429 174.900 0.291 0.000 0.994 161 G CA 0.080 45.291 45.100 0.185 0.000 0.644 161 G HN 0.778 nan 8.290 nan 0.000 0.508 162 S N 0.208 115.942 115.700 0.057 0.000 2.554 162 S HA 0.839 5.310 4.470 0.002 0.000 0.278 162 S C -0.684 173.896 174.600 -0.034 0.000 1.242 162 S CA -0.146 58.119 58.200 0.107 0.000 1.051 162 S CB 1.046 64.254 63.200 0.014 0.000 0.986 162 S HN 0.312 nan 8.310 nan 0.000 0.502 163 F N 1.209 121.213 119.950 0.090 0.000 2.588 163 F HA 0.466 4.994 4.527 0.002 0.000 0.314 163 F C -0.712 175.198 175.800 0.182 0.000 1.069 163 F CA -0.961 57.121 58.000 0.136 0.000 0.931 163 F CB 1.414 40.464 39.000 0.083 0.000 1.260 163 F HN 0.546 nan 8.300 nan 0.000 0.465 164 Y N 2.440 122.925 120.300 0.308 0.000 2.332 164 Y HA 0.379 4.931 4.550 0.002 0.000 0.326 164 Y C -0.294 175.789 175.900 0.306 0.000 0.978 164 Y CA -1.488 56.736 58.100 0.207 0.000 1.205 164 Y CB 0.940 39.396 38.460 -0.006 0.000 1.131 164 Y HN 0.651 nan 8.280 nan 0.000 0.462 165 K N 6.040 126.359 120.400 -0.136 0.000 3.419 165 K HA -0.338 3.983 4.320 0.002 0.000 0.272 165 K C 0.029 176.683 176.600 0.090 0.000 0.973 165 K CA 0.972 57.205 56.287 -0.091 0.000 0.749 165 K CB -1.124 31.267 32.500 -0.181 0.000 1.403 165 K HN 0.996 nan 8.250 nan 0.000 0.456 166 N N -1.489 117.283 118.700 0.119 0.000 2.815 166 N HA -0.209 4.532 4.740 0.002 0.000 0.247 166 N C -0.021 175.668 175.510 0.298 0.000 1.030 166 N CA 1.820 54.938 53.050 0.112 0.000 0.881 166 N CB -0.468 38.023 38.487 0.006 0.000 1.134 166 N HN 0.643 nan 8.380 nan 0.000 0.582 167 K N 0.894 121.535 120.400 0.401 0.000 2.206 167 K HA 0.614 4.935 4.320 0.002 0.000 0.264 167 K C -0.254 176.518 176.600 0.288 0.000 0.967 167 K CA -0.311 56.135 56.287 0.265 0.000 0.844 167 K CB 1.205 33.693 32.500 -0.020 0.000 1.099 167 K HN 0.123 nan 8.250 nan 0.000 0.441 168 A N 5.102 127.856 122.820 -0.109 0.000 2.488 168 A HA 0.197 4.518 4.320 0.002 0.000 0.249 168 A C 0.086 177.607 177.584 -0.105 0.000 1.083 168 A CA -0.366 51.260 52.037 -0.685 0.000 0.768 168 A CB -0.086 18.529 19.000 -0.643 0.000 1.017 168 A HN 0.800 nan 8.150 nan 0.000 0.496 169 L N 2.155 123.314 121.223 -0.107 0.000 2.525 169 L HA 0.309 4.650 4.340 0.002 0.000 0.278 169 L C 1.551 178.502 176.870 0.135 0.000 1.218 169 L CA 1.355 56.202 54.840 0.011 0.000 0.878 169 L CB 0.216 42.040 42.059 -0.391 0.000 1.127 169 L HN 1.193 nan 8.230 nan 0.000 0.492 170 G N 1.322 110.240 108.800 0.197 0.000 2.259 170 G HA2 -0.285 3.676 3.960 0.002 0.000 0.217 170 G HA3 -0.285 3.676 3.960 0.002 0.000 0.217 170 G C 0.741 175.666 174.900 0.043 0.000 1.001 170 G CA 0.291 45.421 45.100 0.051 0.000 0.627 170 G HN 0.681 nan 8.290 nan 0.000 0.501 171 T N -1.871 112.722 114.554 0.065 0.000 3.069 171 T HA 0.489 4.840 4.350 0.002 0.000 0.252 171 T C 1.699 176.293 174.700 -0.177 0.000 1.053 171 T CA 0.818 62.867 62.100 -0.087 0.000 0.964 171 T CB -0.225 68.541 68.868 -0.169 0.000 1.005 171 T HN 0.156 nan 8.240 nan 0.000 0.532 172 F N 2.397 122.331 119.950 -0.027 0.000 2.270 172 F HA 0.417 4.945 4.527 0.001 0.000 0.295 172 F C 1.978 177.755 175.800 -0.039 0.000 1.087 172 F CA 0.057 58.042 58.000 -0.026 0.000 1.365 172 F CB -0.530 38.452 39.000 -0.030 0.000 1.056 172 F HN 0.346 nan 8.300 nan 0.000 0.506 173 G N -0.808 108.077 108.800 0.142 0.000 2.537 173 G HA2 0.211 4.172 3.960 0.002 0.000 0.297 173 G HA3 0.211 4.172 3.960 0.002 0.000 0.297 173 G C 0.444 175.314 174.900 -0.050 0.000 1.310 173 G CA -0.247 44.885 45.100 0.053 0.000 1.027 173 G HN 0.147 nan 8.290 nan 0.000 0.505 174 E N -1.384 118.759 120.200 -0.095 0.000 2.153 174 E HA -0.000 4.351 4.350 0.002 0.000 0.194 174 E C -0.268 175.938 176.600 -0.656 0.000 0.988 174 E CA 0.917 57.102 56.400 -0.358 0.000 0.811 174 E CB -0.097 29.404 29.700 -0.332 0.000 0.746 174 E HN 0.290 nan 8.360 nan 0.000 0.466 175 F N -1.647 118.282 119.950 -0.034 0.000 2.599 175 F HA 0.666 5.193 4.527 0.002 0.000 0.311 175 F C 0.369 176.117 175.800 -0.087 0.000 1.076 175 F CA -0.654 57.312 58.000 -0.057 0.000 0.937 175 F CB 2.354 41.323 39.000 -0.052 0.000 1.282 175 F HN -0.136 nan 8.300 nan 0.000 0.460 176 G N 0.504 109.332 108.800 0.048 0.000 2.612 176 G HA2 0.678 4.638 3.960 0.002 0.000 0.298 176 G HA3 0.678 4.638 3.960 0.002 0.000 0.298 176 G C -2.272 172.461 174.900 -0.278 0.000 1.336 176 G CA -0.912 44.099 45.100 -0.148 0.000 0.953 176 G HN 0.523 nan 8.290 nan 0.000 0.482 177 V N 1.134 120.825 119.914 -0.372 0.000 2.686 177 V HA 0.529 4.650 4.120 0.002 0.000 0.306 177 V C -1.287 174.582 176.094 -0.375 0.000 1.065 177 V CA -0.696 61.411 62.300 -0.321 0.000 0.894 177 V CB 1.384 33.119 31.823 -0.146 0.000 1.004 177 V HN 0.741 nan 8.190 nan 0.000 0.424 178 Y N 1.709 121.976 120.300 -0.054 0.000 2.524 178 Y HA 0.728 5.279 4.550 0.001 0.000 0.344 178 Y C 0.523 176.309 175.900 -0.189 0.000 1.012 178 Y CA -0.605 57.379 58.100 -0.193 0.000 1.068 178 Y CB 2.429 40.720 38.460 -0.281 0.000 1.249 178 Y HN 0.577 nan 8.280 nan 0.000 0.468 179 S N 0.178 115.760 115.700 -0.197 0.000 2.715 179 S HA 0.523 4.994 4.470 0.002 0.000 0.307 179 S C -0.997 173.326 174.600 -0.461 0.000 1.119 179 S CA -0.376 57.767 58.200 -0.095 0.000 0.937 179 S CB 0.780 63.977 63.200 -0.005 0.000 1.150 179 S HN 0.618 nan 8.310 nan 0.000 0.521 180 Y N 0.190 120.534 120.300 0.074 0.000 2.666 180 Y HA 0.470 5.021 4.550 0.002 0.000 0.260 180 Y C 0.733 176.699 175.900 0.109 0.000 1.089 180 Y CA -0.535 57.607 58.100 0.069 0.000 1.246 180 Y CB 0.599 39.139 38.460 0.134 0.000 1.353 180 Y HN 0.494 nan 8.280 nan 0.000 0.558 181 N N 0.696 119.531 118.700 0.226 0.000 2.517 181 N HA 0.316 5.057 4.740 0.002 0.000 0.285 181 N C 0.530 176.148 175.510 0.180 0.000 1.528 181 N CA 0.697 53.870 53.050 0.206 0.000 0.892 181 N CB 1.427 40.019 38.487 0.174 0.000 1.356 181 N HN 0.415 nan 8.380 nan 0.000 0.495 182 G N 1.907 110.824 108.800 0.195 0.000 2.806 182 G HA2 -0.317 3.644 3.960 0.002 0.000 0.236 182 G HA3 -0.317 3.644 3.960 0.002 0.000 0.236 182 G C -0.023 174.942 174.900 0.107 0.000 1.387 182 G CA -0.267 44.935 45.100 0.171 0.000 0.884 182 G HN 0.499 nan 8.290 nan 0.000 0.560 183 N N 0.228 118.959 118.700 0.052 0.000 2.275 183 N HA 0.206 4.947 4.740 0.002 0.000 0.236 183 N C 0.358 175.866 175.510 -0.003 0.000 1.154 183 N CA -0.424 52.610 53.050 -0.026 0.000 0.866 183 N CB 0.620 38.983 38.487 -0.208 0.000 1.093 183 N HN 0.355 nan 8.380 nan 0.000 0.515 184 K N 0.778 121.199 120.400 0.035 0.000 2.336 184 K HA 0.054 4.375 4.320 0.002 0.000 0.262 184 K C 1.262 177.902 176.600 0.067 0.000 0.992 184 K CA -0.094 56.216 56.287 0.039 0.000 0.927 184 K CB 0.922 33.447 32.500 0.043 0.000 0.956 184 K HN 0.101 nan 8.250 nan 0.000 0.495 185 I N 0.943 121.554 120.570 0.067 0.000 2.454 185 I HA -0.170 4.001 4.170 0.002 0.000 0.254 185 I C 0.309 176.474 176.117 0.079 0.000 1.156 185 I CA 1.151 62.501 61.300 0.084 0.000 1.433 185 I CB 0.380 38.422 38.000 0.071 0.000 1.082 185 I HN 0.289 nan 8.210 nan 0.000 0.432 186 I N 0.138 120.748 120.570 0.066 0.000 2.569 186 I HA 0.226 4.397 4.170 0.002 0.000 0.290 186 I C -0.142 176.012 176.117 0.062 0.000 1.088 186 I CA -0.280 61.057 61.300 0.063 0.000 1.047 186 I CB 1.640 39.671 38.000 0.051 0.000 1.237 186 I HN -0.017 nan 8.210 nan 0.000 0.421 187 T N 0.210 114.805 114.554 0.068 0.000 2.907 187 T HA 0.438 4.789 4.350 0.002 0.000 0.290 187 T C 0.890 175.626 174.700 0.061 0.000 1.066 187 T CA -0.432 61.710 62.100 0.069 0.000 1.012 187 T CB 1.969 70.889 68.868 0.087 0.000 1.184 187 T HN 0.494 nan 8.240 nan 0.000 0.522 188 T N 1.098 115.687 114.554 0.059 0.000 2.674 188 T HA 0.051 4.402 4.350 0.002 0.000 0.265 188 T C 1.114 175.842 174.700 0.046 0.000 1.039 188 T CA 1.540 63.669 62.100 0.048 0.000 1.150 188 T CB -0.275 68.621 68.868 0.046 0.000 0.864 188 T HN 0.699 nan 8.240 nan 0.000 0.427 189 S N -1.142 114.590 115.700 0.053 0.000 2.798 189 S HA 0.738 5.209 4.470 0.002 0.000 0.312 189 S C -0.326 174.313 174.600 0.065 0.000 1.122 189 S CA -0.207 58.018 58.200 0.041 0.000 0.949 189 S CB 1.552 64.765 63.200 0.021 0.000 1.235 189 S HN 0.581 nan 8.310 nan 0.000 0.552 190 G N -1.443 107.391 108.800 0.056 0.000 2.649 190 G HA2 0.667 4.628 3.960 0.002 0.000 0.290 190 G HA3 0.667 4.628 3.960 0.002 0.000 0.290 190 G C -0.328 174.627 174.900 0.093 0.000 1.426 190 G CA -0.073 45.081 45.100 0.090 0.000 0.794 190 G HN 1.650 nan 8.290 nan 0.000 0.483 191 G N -2.175 106.710 108.800 0.142 0.000 2.335 191 G HA2 0.633 4.594 3.960 0.002 0.000 0.592 191 G HA3 0.633 4.594 3.960 0.002 0.000 0.592 191 G C -0.333 174.749 174.900 0.304 0.000 1.442 191 G CA 0.157 45.363 45.100 0.177 0.000 0.976 191 G HN 2.062 nan 8.290 nan 0.000 0.652 192 G N -1.101 107.872 108.800 0.288 0.000 2.690 192 G HA2 0.797 4.758 3.960 0.002 0.000 0.293 192 G HA3 0.797 4.758 3.960 0.002 0.000 0.293 192 G C -1.141 173.935 174.900 0.293 0.000 1.399 192 G CA -0.483 44.809 45.100 0.319 0.000 0.890 192 G HN 1.304 nan 8.290 nan 0.000 0.485 193 M N 1.222 121.000 119.600 0.296 0.000 2.259 193 M HA 0.644 5.125 4.480 0.002 0.000 0.304 193 M C -1.565 174.770 176.300 0.059 0.000 1.019 193 M CA -0.980 54.420 55.300 0.166 0.000 0.922 193 M CB 1.821 34.540 32.600 0.198 0.000 1.600 193 M HN 0.486 nan 8.290 nan 0.000 0.433 194 L N 7.694 128.937 121.223 0.034 0.000 2.275 194 L HA 0.794 5.135 4.340 0.002 0.000 0.288 194 L C -1.130 175.757 176.870 0.030 0.000 1.046 194 L CA -0.255 54.592 54.840 0.012 0.000 0.805 194 L CB 0.583 42.666 42.059 0.040 0.000 1.193 194 L HN 0.794 nan 8.230 nan 0.000 0.426 195 I N 1.703 122.271 120.570 -0.004 0.000 2.957 195 I HA 1.086 5.257 4.170 0.002 0.000 0.310 195 I C 0.012 176.152 176.117 0.038 0.000 1.063 195 I CA -0.627 60.679 61.300 0.010 0.000 1.033 195 I CB 2.153 40.138 38.000 -0.025 0.000 1.230 195 I HN 0.710 nan 8.210 nan 0.000 0.447 196 G N 2.371 111.157 108.800 -0.023 0.000 2.576 196 G HA2 0.295 4.255 3.960 0.002 0.000 0.290 196 G HA3 0.295 4.255 3.960 0.002 0.000 0.290 196 G C -0.468 174.319 174.900 -0.190 0.000 1.442 196 G CA -0.645 44.354 45.100 -0.168 0.000 0.792 196 G HN 0.558 nan 8.290 nan 0.000 0.491 197 K N -0.147 120.080 120.400 -0.289 0.000 2.137 197 K HA 0.038 4.359 4.320 0.002 0.000 0.202 197 K C 0.656 177.154 176.600 -0.169 0.000 1.052 197 K CA 0.205 56.371 56.287 -0.202 0.000 0.961 197 K CB 0.055 32.430 32.500 -0.208 0.000 0.741 197 K HN 0.399 nan 8.250 nan 0.000 0.452 198 N N 2.236 120.805 118.700 -0.217 0.000 2.420 198 N HA -0.000 4.741 4.740 0.002 0.000 0.249 198 N C 0.661 176.131 175.510 -0.067 0.000 1.033 198 N CA 0.156 53.129 53.050 -0.129 0.000 0.944 198 N CB 1.415 39.826 38.487 -0.126 0.000 1.113 198 N HN 0.043 nan 8.380 nan 0.000 0.502 199 K N 3.089 123.462 120.400 -0.046 0.000 2.063 199 K HA -0.203 4.118 4.320 0.002 0.000 0.208 199 K C 1.455 178.053 176.600 -0.004 0.000 1.048 199 K CA 1.470 57.745 56.287 -0.021 0.000 0.928 199 K CB 0.084 32.569 32.500 -0.025 0.000 0.713 199 K HN 0.653 nan 8.250 nan 0.000 0.442 200 E N 0.596 120.788 120.200 -0.013 0.000 2.058 200 E HA -0.231 4.120 4.350 0.002 0.000 0.194 200 E C 1.724 178.336 176.600 0.021 0.000 0.997 200 E CA 1.543 57.935 56.400 -0.012 0.000 0.801 200 E CB 0.135 29.821 29.700 -0.023 0.000 0.746 200 E HN 0.241 nan 8.360 nan 0.000 0.450 201 K N 0.099 120.535 120.400 0.061 0.000 2.057 201 K HA -0.113 4.208 4.320 0.002 0.000 0.207 201 K C 2.145 178.868 176.600 0.204 0.000 1.049 201 K CA 1.134 57.518 56.287 0.161 0.000 0.931 201 K CB -0.038 32.622 32.500 0.267 0.000 0.714 201 K HN 0.215 nan 8.250 nan 0.000 0.440 202 I N 1.674 122.347 120.570 0.172 0.000 2.286 202 I HA -0.199 3.972 4.170 0.002 0.000 0.248 202 I C 1.949 178.136 176.117 0.116 0.000 1.115 202 I CA 1.467 62.868 61.300 0.168 0.000 1.392 202 I CB -0.782 37.284 38.000 0.110 0.000 1.065 202 I HN 0.179 nan 8.210 nan 0.000 0.418 203 E N 0.567 120.809 120.200 0.070 0.000 2.274 203 E HA -0.196 4.155 4.350 0.002 0.000 0.194 203 E C 2.019 178.647 176.600 0.047 0.000 0.996 203 E CA 0.651 57.080 56.400 0.048 0.000 0.840 203 E CB -0.104 29.600 29.700 0.006 0.000 0.772 203 E HN 0.294 nan 8.360 nan 0.000 0.491 204 K N 1.271 121.690 120.400 0.031 0.000 2.103 204 K HA 0.031 4.352 4.320 0.002 0.000 0.204 204 K C 1.872 178.518 176.600 0.077 0.000 1.052 204 K CA 1.245 57.514 56.287 -0.031 0.000 0.945 204 K CB -0.351 32.127 32.500 -0.035 0.000 0.722 204 K HN 0.035 nan 8.250 nan 0.000 0.443 205 A N 0.783 123.711 122.820 0.179 0.000 1.898 205 A HA -0.143 4.178 4.320 0.002 0.000 0.216 205 A C 2.236 179.958 177.584 0.229 0.000 1.181 205 A CA 1.649 53.842 52.037 0.260 0.000 0.620 205 A CB -0.580 18.534 19.000 0.188 0.000 0.819 205 A HN 0.371 nan 8.150 nan 0.000 0.442 206 R N -1.504 119.098 120.500 0.170 0.000 2.091 206 R HA -0.191 4.150 4.340 0.002 0.000 0.238 206 R C 1.982 178.380 176.300 0.164 0.000 1.136 206 R CA 1.962 58.153 56.100 0.151 0.000 0.959 206 R CB -0.489 29.880 30.300 0.114 0.000 0.856 206 R HN 0.548 nan 8.270 nan 0.000 0.437 207 F N 0.280 120.216 119.950 -0.024 0.000 2.095 207 F HA -0.256 4.272 4.527 0.001 0.000 0.298 207 F C 1.551 177.339 175.800 -0.020 0.000 1.104 207 F CA 1.625 59.574 58.000 -0.084 0.000 1.232 207 F CB -0.602 38.261 39.000 -0.228 0.000 0.987 207 F HN 0.062 nan 8.300 nan 0.000 0.475 208 Y N 0.355 120.646 120.300 -0.015 0.000 2.242 208 Y HA -0.213 4.338 4.550 0.001 0.000 0.291 208 Y C 2.902 178.803 175.900 0.001 0.000 1.137 208 Y CA 0.890 58.923 58.100 -0.112 0.000 1.181 208 Y CB -0.535 37.999 38.460 0.123 0.000 0.989 208 Y HN 0.241 nan 8.280 nan 0.000 0.527 209 S N -0.765 115.084 115.700 0.247 0.000 2.500 209 S HA -0.122 4.349 4.470 0.002 0.000 0.239 209 S C 1.147 175.824 174.600 0.129 0.000 0.989 209 S CA 1.148 59.486 58.200 0.231 0.000 0.951 209 S CB -0.806 62.540 63.200 0.243 0.000 0.759 209 S HN 0.426 nan 8.310 nan 0.000 0.523 210 T N -1.833 112.746 114.554 0.042 0.000 3.448 210 T HA 0.410 4.761 4.350 0.002 0.000 0.271 210 T C -0.118 174.561 174.700 -0.035 0.000 1.002 210 T CA -0.644 61.468 62.100 0.020 0.000 0.995 210 T CB 0.189 69.078 68.868 0.036 0.000 1.153 210 T HN 0.145 nan 8.240 nan 0.000 0.510 211 Q N 0.375 120.121 119.800 -0.089 0.000 2.489 211 Q HA -0.245 4.096 4.340 0.002 0.000 0.259 211 Q C 0.765 176.656 176.000 -0.181 0.000 0.934 211 Q CA 0.855 56.580 55.803 -0.131 0.000 1.131 211 Q CB -2.703 26.017 28.738 -0.029 0.000 1.472 211 Q HN 1.857 nan 8.270 nan 0.000 0.560 212 A N 0.152 122.680 122.820 -0.486 0.000 2.362 212 A HA -0.273 4.048 4.320 0.002 0.000 0.290 212 A C 0.173 177.561 177.584 -0.326 0.000 1.441 212 A CA 1.700 53.079 52.037 -1.097 0.000 0.743 212 A CB -1.182 17.402 19.000 -0.694 0.000 1.125 212 A HN 0.390 nan 8.150 nan 0.000 0.378 213 R N 0.785 121.180 120.500 -0.176 0.000 2.297 213 R HA 0.487 4.828 4.340 0.002 0.000 0.308 213 R C 0.031 176.379 176.300 0.079 0.000 1.029 213 R CA -0.813 55.267 56.100 -0.033 0.000 0.929 213 R CB 0.988 31.243 30.300 -0.076 0.000 1.046 213 R HN 0.543 nan 8.270 nan 0.000 0.461 214 E N 1.578 121.755 120.200 -0.038 0.000 2.371 214 E HA -0.021 4.330 4.350 0.002 0.000 0.257 214 E C -0.234 176.297 176.600 -0.114 0.000 1.134 214 E CA -0.408 55.982 56.400 -0.017 0.000 0.919 214 E CB 0.579 30.235 29.700 -0.074 0.000 1.025 214 E HN 0.355 nan 8.360 nan 0.000 0.438 215 N N 0.935 119.575 118.700 -0.099 0.000 2.605 215 N HA 0.073 4.814 4.740 0.002 0.000 0.258 215 N C -1.515 173.892 175.510 -0.171 0.000 1.156 215 N CA 0.033 53.009 53.050 -0.123 0.000 1.008 215 N CB -0.280 38.155 38.487 -0.087 0.000 1.354 215 N HN 0.228 nan 8.380 nan 0.000 0.509 216 C N 1.524 120.669 119.300 -0.258 0.000 3.154 216 C HA 0.296 4.757 4.460 0.002 0.000 0.312 216 C C 1.543 176.333 174.990 -0.333 0.000 1.349 216 C CA -0.900 57.915 59.018 -0.339 0.000 1.518 216 C CB 0.694 28.082 27.740 -0.587 0.000 1.934 216 C HN 0.600 nan 8.230 nan 0.000 0.462 217 L N 1.528 122.590 121.223 -0.269 0.000 2.141 217 L HA 0.033 4.374 4.340 0.002 0.000 0.209 217 L C 1.302 178.105 176.870 -0.111 0.000 1.094 217 L CA 1.988 56.751 54.840 -0.128 0.000 0.763 217 L CB -0.677 41.380 42.059 -0.003 0.000 0.908 217 L HN 0.882 nan 8.230 nan 0.000 0.437 218 H N -3.534 115.500 119.070 -0.059 0.000 2.810 218 H HA 0.241 4.797 4.556 0.002 0.000 0.316 218 H C -1.056 174.215 175.328 -0.095 0.000 1.426 218 H CA -1.100 54.944 56.048 -0.007 0.000 1.413 218 H CB -0.167 29.625 29.762 0.050 0.000 1.874 218 H HN -0.078 nan 8.280 nan 0.000 0.737 219 Y N 0.228 120.603 120.300 0.125 0.000 2.452 219 Y HA 0.244 4.795 4.550 0.002 0.000 0.348 219 Y C 0.219 176.103 175.900 -0.027 0.000 0.985 219 Y CA -0.047 58.045 58.100 -0.013 0.000 1.214 219 Y CB 0.736 39.281 38.460 0.141 0.000 1.136 219 Y HN 0.615 nan 8.280 nan 0.000 0.523 220 E N 3.099 123.132 120.200 -0.278 0.000 2.234 220 E HA 0.386 4.736 4.350 0.002 0.000 0.266 220 E C -1.604 174.714 176.600 -0.470 0.000 0.877 220 E CA -0.686 55.611 56.400 -0.172 0.000 0.758 220 E CB 0.771 30.419 29.700 -0.085 0.000 1.170 220 E HN 0.502 nan 8.360 nan 0.000 0.415 221 H N 5.389 124.536 119.070 0.128 0.000 2.744 221 H HA 0.299 4.856 4.556 0.002 0.000 0.339 221 H C 0.213 175.611 175.328 0.117 0.000 1.004 221 H CA -0.422 55.698 56.048 0.119 0.000 1.257 221 H CB 1.391 31.215 29.762 0.102 0.000 1.552 221 H HN 0.479 nan 8.280 nan 0.000 0.522 222 L N 0.499 121.860 121.223 0.230 0.000 2.556 222 L HA 0.168 4.509 4.340 0.002 0.000 0.226 222 L C 0.468 177.455 176.870 0.196 0.000 1.089 222 L CA 0.605 55.549 54.840 0.174 0.000 0.864 222 L CB 0.412 42.546 42.059 0.124 0.000 1.067 222 L HN 0.457 nan 8.230 nan 0.000 0.477 223 D N -1.303 119.247 120.400 0.249 0.000 2.664 223 D HA 0.255 4.896 4.640 0.002 0.000 0.292 223 D C -1.511 174.884 176.300 0.159 0.000 1.214 223 D CA -0.400 53.725 54.000 0.209 0.000 0.932 223 D CB 1.954 42.918 40.800 0.273 0.000 1.420 223 D HN -0.099 nan 8.370 nan 0.000 0.471 224 Y N -1.062 119.250 120.300 0.020 0.000 2.468 224 Y HA 0.805 5.356 4.550 0.002 0.000 0.342 224 Y C 0.066 175.785 175.900 -0.302 0.000 1.021 224 Y CA -0.656 57.344 58.100 -0.168 0.000 1.079 224 Y CB 1.609 39.938 38.460 -0.218 0.000 1.226 224 Y HN 0.305 nan 8.280 nan 0.000 0.460 225 G N 1.200 109.765 108.800 -0.391 0.000 3.252 225 G HA2 0.599 4.560 3.960 0.002 0.000 0.181 225 G HA3 0.599 4.560 3.960 0.002 0.000 0.181 225 G C -1.879 172.403 174.900 -1.030 0.000 1.187 225 G CA -0.931 43.758 45.100 -0.685 0.000 0.886 225 G HN 0.646 nan 8.290 nan 0.000 0.615 226 Y N -1.884 118.260 120.300 -0.261 0.000 2.818 226 Y HA 0.556 5.107 4.550 0.002 0.000 0.322 226 Y C -0.309 175.413 175.900 -0.296 0.000 1.323 226 Y CA -1.246 56.600 58.100 -0.423 0.000 1.090 226 Y CB 1.547 39.378 38.460 -1.049 0.000 1.328 226 Y HN 0.361 nan 8.280 nan 0.000 0.482 227 N N 0.606 119.244 118.700 -0.103 0.000 2.851 227 N HA 0.210 4.951 4.740 0.002 0.000 0.248 227 N C -1.238 174.388 175.510 0.193 0.000 1.221 227 N CA -0.066 53.007 53.050 0.038 0.000 0.847 227 N CB -0.140 38.375 38.487 0.047 0.000 1.150 227 N HN 0.797 nan 8.380 nan 0.000 0.507 228 Y N 0.120 120.492 120.300 0.120 0.000 2.453 228 Y HA 0.247 4.798 4.550 0.002 0.000 0.247 228 Y C 0.759 176.710 175.900 0.084 0.000 1.124 228 Y CA -0.806 57.348 58.100 0.089 0.000 1.243 228 Y CB 0.988 39.485 38.460 0.062 0.000 1.213 228 Y HN 0.167 nan 8.280 nan 0.000 0.523 229 R N 2.266 122.909 120.500 0.238 0.000 2.484 229 R HA 0.066 4.407 4.340 0.002 0.000 0.293 229 R C -0.502 175.881 176.300 0.139 0.000 1.023 229 R CA -0.127 56.074 56.100 0.167 0.000 1.037 229 R CB -0.084 30.293 30.300 0.129 0.000 0.951 229 R HN 0.116 nan 8.270 nan 0.000 0.418 230 L N 3.287 124.588 121.223 0.129 0.000 2.483 230 L HA 0.168 4.509 4.340 0.002 0.000 0.275 230 L C -0.075 176.840 176.870 0.075 0.000 1.220 230 L CA 0.803 55.706 54.840 0.105 0.000 0.833 230 L CB 0.709 42.844 42.059 0.127 0.000 1.102 230 L HN 0.922 nan 8.230 nan 0.000 0.490 231 S N 2.330 118.055 115.700 0.043 0.000 2.652 231 S HA 0.238 4.709 4.470 0.002 0.000 0.270 231 S C 0.804 175.397 174.600 -0.011 0.000 1.243 231 S CA -0.282 57.929 58.200 0.018 0.000 0.999 231 S CB 0.841 64.043 63.200 0.004 0.000 0.973 231 S HN 0.720 nan 8.310 nan 0.000 0.544 232 N N 0.440 119.124 118.700 -0.027 0.000 2.188 232 N HA -0.068 4.673 4.740 0.002 0.000 0.184 232 N C 1.466 176.891 175.510 -0.142 0.000 1.018 232 N CA 1.130 54.158 53.050 -0.037 0.000 0.858 232 N CB -0.661 37.808 38.487 -0.030 0.000 0.989 232 N HN 0.474 nan 8.380 nan 0.000 0.426 233 V N 0.747 120.544 119.914 -0.196 0.000 2.343 233 V HA -0.168 3.953 4.120 0.002 0.000 0.247 233 V C 2.128 178.102 176.094 -0.199 0.000 1.051 233 V CA 1.220 63.367 62.300 -0.254 0.000 1.036 233 V CB -0.414 31.284 31.823 -0.209 0.000 0.654 233 V HN 0.350 nan 8.190 nan 0.000 0.451 234 L N 0.068 121.203 121.223 -0.147 0.000 2.313 234 L HA 0.032 4.372 4.340 0.002 0.000 0.214 234 L C 2.538 179.224 176.870 -0.307 0.000 1.119 234 L CA 1.248 55.983 54.840 -0.173 0.000 0.809 234 L CB -0.998 40.998 42.059 -0.105 0.000 0.933 234 L HN 0.470 nan 8.230 nan 0.000 0.449 235 G N -0.124 108.534 108.800 -0.237 0.000 2.422 235 G HA2 -0.166 3.795 3.960 0.002 0.000 0.218 235 G HA3 -0.166 3.795 3.960 0.002 0.000 0.218 235 G C 1.793 176.544 174.900 -0.248 0.000 1.140 235 G CA 0.752 45.684 45.100 -0.280 0.000 0.775 235 G HN 0.426 nan 8.290 nan 0.000 0.545 236 A N 0.965 123.664 122.820 -0.202 0.000 1.873 236 A HA 0.065 4.386 4.320 0.002 0.000 0.215 236 A C 2.364 179.892 177.584 -0.094 0.000 1.186 236 A CA 1.188 53.077 52.037 -0.247 0.000 0.616 236 A CB -0.357 18.216 19.000 -0.711 0.000 0.823 236 A HN 0.354 nan 8.150 nan 0.000 0.442 237 I N -0.181 120.272 120.570 -0.194 0.000 2.286 237 I HA -0.212 3.959 4.170 0.002 0.000 0.248 237 I C 2.672 178.650 176.117 -0.233 0.000 1.115 237 I CA 1.066 62.275 61.300 -0.151 0.000 1.392 237 I CB -0.629 37.283 38.000 -0.146 0.000 1.065 237 I HN 0.405 nan 8.210 nan 0.000 0.418 238 G N 0.594 109.025 108.800 -0.616 0.000 2.440 238 G HA2 -0.192 3.769 3.960 0.002 0.000 0.218 238 G HA3 -0.192 3.769 3.960 0.002 0.000 0.218 238 G C 1.711 176.451 174.900 -0.267 0.000 1.154 238 G CA 0.928 45.365 45.100 -1.104 0.000 0.767 238 G HN 0.249 nan 8.290 nan 0.000 0.552 239 V N 1.556 121.439 119.914 -0.052 0.000 2.343 239 V HA -0.132 3.989 4.120 0.002 0.000 0.247 239 V C 3.337 179.603 176.094 0.288 0.000 1.051 239 V CA 2.001 64.452 62.300 0.251 0.000 1.036 239 V CB -0.902 31.084 31.823 0.271 0.000 0.654 239 V HN 0.479 nan 8.190 nan 0.000 0.451 240 A N -0.731 122.263 122.820 0.290 0.000 1.940 240 A HA -0.303 4.018 4.320 0.002 0.000 0.219 240 A C 2.181 179.840 177.584 0.125 0.000 1.176 240 A CA 2.081 54.230 52.037 0.187 0.000 0.631 240 A CB -0.456 18.571 19.000 0.046 0.000 0.814 240 A HN 0.653 nan 8.150 nan 0.000 0.446 241 Q N -1.412 118.457 119.800 0.115 0.000 2.123 241 Q HA -0.053 4.288 4.340 0.002 0.000 0.199 241 Q C 2.105 178.209 176.000 0.173 0.000 0.966 241 Q CA 1.226 57.120 55.803 0.152 0.000 0.845 241 Q CB -0.221 28.629 28.738 0.186 0.000 0.907 241 Q HN 0.516 nan 8.270 nan 0.000 0.439 242 M N 0.628 120.347 119.600 0.197 0.000 2.213 242 M HA -0.140 4.341 4.480 0.002 0.000 0.263 242 M C 1.595 177.960 176.300 0.109 0.000 1.062 242 M CA 1.459 56.845 55.300 0.143 0.000 1.105 242 M CB -0.671 32.042 32.600 0.190 0.000 1.385 242 M HN 0.237 nan 8.290 nan 0.000 0.417 243 E N 0.058 120.346 120.200 0.147 0.000 2.204 243 E HA -0.119 4.232 4.350 0.002 0.000 0.195 243 E C 1.616 178.282 176.600 0.110 0.000 0.990 243 E CA 1.412 57.893 56.400 0.136 0.000 0.821 243 E CB 0.022 29.815 29.700 0.155 0.000 0.750 243 E HN 0.516 nan 8.360 nan 0.000 0.477 244 V N -1.769 118.208 119.914 0.105 0.000 3.380 244 V HA 0.126 4.247 4.120 0.002 0.000 0.307 244 V C 1.599 177.762 176.094 0.115 0.000 1.434 244 V CA -0.216 62.145 62.300 0.101 0.000 1.075 244 V CB 0.088 31.966 31.823 0.093 0.000 0.954 244 V HN 0.040 nan 8.190 nan 0.000 0.444 245 L N 1.521 122.797 121.223 0.087 0.000 1.971 245 L HA -0.128 4.213 4.340 0.002 0.000 0.215 245 L C 2.519 179.460 176.870 0.118 0.000 1.072 245 L CA 2.892 57.768 54.840 0.061 0.000 0.758 245 L CB -0.606 41.334 42.059 -0.197 0.000 0.889 245 L HN 0.524 nan 8.230 nan 0.000 0.433 246 E N -0.477 119.798 120.200 0.125 0.000 2.058 246 E HA -0.263 4.088 4.350 0.002 0.000 0.194 246 E C 2.259 178.946 176.600 0.146 0.000 0.997 246 E CA 2.254 58.773 56.400 0.198 0.000 0.801 246 E CB -0.515 29.326 29.700 0.236 0.000 0.746 246 E HN 0.659 nan 8.360 nan 0.000 0.450 247 Q N 0.699 120.569 119.800 0.115 0.000 2.135 247 Q HA -0.159 4.182 4.340 0.002 0.000 0.204 247 Q C 2.308 178.355 176.000 0.078 0.000 0.981 247 Q CA 2.044 57.897 55.803 0.083 0.000 0.856 247 Q CB -0.725 28.056 28.738 0.072 0.000 0.902 247 Q HN 0.371 nan 8.270 nan 0.000 0.425 248 R N -0.569 119.997 120.500 0.111 0.000 2.075 248 R HA -0.012 4.329 4.340 0.002 0.000 0.232 248 R C 2.444 178.797 176.300 0.088 0.000 1.126 248 R CA 1.244 57.397 56.100 0.088 0.000 0.963 248 R CB -0.411 29.992 30.300 0.172 0.000 0.858 248 R HN 0.416 nan 8.270 nan 0.000 0.435 249 V N 1.609 121.652 119.914 0.216 0.000 2.343 249 V HA -0.234 3.887 4.120 0.002 0.000 0.247 249 V C 2.248 178.402 176.094 0.100 0.000 1.051 249 V CA 1.648 64.089 62.300 0.236 0.000 1.036 249 V CB -0.390 31.604 31.823 0.284 0.000 0.654 249 V HN 0.292 nan 8.190 nan 0.000 0.451 250 L N -0.274 120.989 121.223 0.067 0.000 2.083 250 L HA -0.169 4.172 4.340 0.002 0.000 0.209 250 L C 2.567 179.402 176.870 -0.058 0.000 1.083 250 L CA 1.480 56.324 54.840 0.006 0.000 0.752 250 L CB -0.597 41.467 42.059 0.010 0.000 0.899 250 L HN 0.265 nan 8.230 nan 0.000 0.433 251 K N 0.467 120.835 120.400 -0.053 0.000 2.097 251 K HA -0.116 4.204 4.320 0.002 0.000 0.205 251 K C 2.079 178.589 176.600 -0.149 0.000 1.050 251 K CA 1.271 57.494 56.287 -0.107 0.000 0.938 251 K CB 0.008 32.474 32.500 -0.057 0.000 0.718 251 K HN -0.011 nan 8.250 nan 0.000 0.442 252 K N 0.452 120.784 120.400 -0.114 0.000 2.057 252 K HA -0.091 4.230 4.320 0.002 0.000 0.207 252 K C 2.217 178.785 176.600 -0.053 0.000 1.049 252 K CA 1.461 57.683 56.287 -0.108 0.000 0.931 252 K CB -0.205 32.229 32.500 -0.110 0.000 0.714 252 K HN 0.199 nan 8.250 nan 0.000 0.440 253 R N 0.852 121.322 120.500 -0.050 0.000 2.115 253 R HA -0.060 4.281 4.340 0.002 0.000 0.230 253 R C 2.251 178.455 176.300 -0.160 0.000 1.111 253 R CA 0.892 56.976 56.100 -0.027 0.000 0.976 253 R CB -0.043 30.247 30.300 -0.018 0.000 0.870 253 R HN 0.335 nan 8.270 nan 0.000 0.445 254 E N 0.699 120.686 120.200 -0.354 0.000 2.047 254 E HA -0.160 4.191 4.350 0.002 0.000 0.191 254 E C 1.990 177.935 176.600 -1.092 0.000 0.987 254 E CA 1.047 56.961 56.400 -0.809 0.000 0.799 254 E CB -0.030 29.111 29.700 -0.931 0.000 0.752 254 E HN 0.314 nan 8.360 nan 0.000 0.449 255 I N 0.350 120.561 120.570 -0.598 0.000 2.226 255 I HA -0.290 3.881 4.170 0.002 0.000 0.245 255 I C 2.432 178.531 176.117 -0.030 0.000 1.100 255 I CA 1.062 62.234 61.300 -0.214 0.000 1.374 255 I CB -0.297 37.704 38.000 0.002 0.000 1.057 255 I HN 0.160 nan 8.210 nan 0.000 0.413 256 Y N 2.036 122.286 120.300 -0.083 0.000 2.181 256 Y HA -0.247 4.303 4.550 0.001 0.000 0.288 256 Y C 2.516 178.361 175.900 -0.091 0.000 1.146 256 Y CA 1.607 59.735 58.100 0.047 0.000 1.164 256 Y CB -0.128 38.348 38.460 0.026 0.000 0.982 256 Y HN 0.097 nan 8.280 nan 0.000 0.515 257 E N -0.749 119.299 120.200 -0.253 0.000 2.150 257 E HA -0.204 4.147 4.350 0.002 0.000 0.193 257 E C 2.015 178.374 176.600 -0.403 0.000 0.985 257 E CA 1.009 57.178 56.400 -0.385 0.000 0.814 257 E CB -0.572 28.934 29.700 -0.323 0.000 0.752 257 E HN 0.608 nan 8.360 nan 0.000 0.466 258 W N 0.247 121.301 121.300 -0.410 0.000 2.381 258 W HA -0.083 4.578 4.660 0.001 0.000 0.301 258 W C 2.152 178.192 176.519 -0.799 0.000 1.205 258 W CA 0.390 57.323 57.345 -0.687 0.000 1.285 258 W CB -1.432 27.759 29.460 -0.450 0.000 1.133 258 W HN 0.215 nan 8.180 nan 0.000 0.521 259 Y N 0.703 120.887 120.300 -0.193 0.000 2.128 259 Y HA -0.303 4.247 4.550 0.001 0.000 0.284 259 Y C 2.690 178.266 175.900 -0.540 0.000 1.154 259 Y CA 2.169 60.171 58.100 -0.164 0.000 1.149 259 Y CB -0.513 37.937 38.460 -0.017 0.000 0.976 259 Y HN -0.135 nan 8.280 nan 0.000 0.505 260 K N 0.616 120.476 120.400 -0.900 0.000 2.103 260 K HA -0.270 4.051 4.320 0.002 0.000 0.207 260 K C 2.035 178.264 176.600 -0.619 0.000 1.048 260 K CA 1.814 57.271 56.287 -1.384 0.000 0.930 260 K CB -0.148 31.616 32.500 -1.226 0.000 0.716 260 K HN 0.362 nan 8.250 nan 0.000 0.444 261 E N -0.654 119.240 120.200 -0.509 0.000 2.072 261 E HA -0.156 4.195 4.350 0.002 0.000 0.191 261 E C 1.368 177.883 176.600 -0.142 0.000 0.985 261 E CA 1.102 57.281 56.400 -0.368 0.000 0.801 261 E CB 0.023 29.407 29.700 -0.526 0.000 0.750 261 E HN 0.304 nan 8.360 nan 0.000 0.452 262 F N -0.326 119.649 119.950 0.041 0.000 2.664 262 F HA 0.157 4.685 4.527 0.002 0.000 0.296 262 F C 1.690 177.562 175.800 0.119 0.000 1.125 262 F CA 0.423 58.479 58.000 0.092 0.000 1.444 262 F CB 0.162 39.213 39.000 0.085 0.000 1.114 262 F HN 0.005 nan 8.300 nan 0.000 0.576 263 L N -1.509 119.883 121.223 0.281 0.000 3.039 263 L HA 0.335 4.676 4.340 0.002 0.000 0.269 263 L C 2.323 179.506 176.870 0.521 0.000 1.169 263 L CA 0.348 55.428 54.840 0.400 0.000 0.986 263 L CB -0.375 41.897 42.059 0.354 0.000 1.377 263 L HN 0.086 nan 8.230 nan 0.000 0.575 264 G N 0.536 109.505 108.800 0.282 0.000 2.549 264 G HA2 -0.313 3.648 3.960 0.002 0.000 0.222 264 G HA3 -0.313 3.648 3.960 0.002 0.000 0.222 264 G C 1.302 176.367 174.900 0.275 0.000 1.100 264 G CA 1.168 46.436 45.100 0.281 0.000 0.739 264 G HN 0.504 nan 8.290 nan 0.000 0.577 265 E N -0.980 119.379 120.200 0.265 0.000 2.107 265 E HA -0.082 4.269 4.350 0.002 0.000 0.191 265 E C 1.568 178.151 176.600 -0.029 0.000 0.982 265 E CA 0.702 57.168 56.400 0.110 0.000 0.809 265 E CB -0.075 29.707 29.700 0.138 0.000 0.756 265 E HN 0.595 nan 8.360 nan 0.000 0.459 266 Y N -1.671 118.758 120.300 0.215 0.000 2.462 266 Y HA 0.261 4.812 4.550 0.003 0.000 0.253 266 Y C -0.078 175.792 175.900 -0.050 0.000 1.095 266 Y CA -0.250 57.899 58.100 0.082 0.000 1.283 266 Y CB 0.666 39.161 38.460 0.059 0.000 1.138 266 Y HN -0.103 nan 8.280 nan 0.000 0.522 267 F N -0.534 119.559 119.950 0.238 0.000 2.492 267 F HA 0.509 5.037 4.527 0.001 0.000 0.327 267 F C 0.297 176.141 175.800 0.075 0.000 1.079 267 F CA -1.238 56.800 58.000 0.063 0.000 0.967 267 F CB 1.552 40.489 39.000 -0.106 0.000 1.169 267 F HN -0.443 nan 8.300 nan 0.000 0.472 268 S N 2.592 118.356 115.700 0.107 0.000 2.438 268 S HA 0.494 4.965 4.470 0.002 0.000 0.293 268 S C -1.003 173.559 174.600 -0.063 0.000 1.141 268 S CA -0.415 57.879 58.200 0.157 0.000 1.080 268 S CB 0.016 63.388 63.200 0.285 0.000 0.978 268 S HN 0.314 nan 8.310 nan 0.000 0.479 269 F N 2.971 122.986 119.950 0.107 0.000 2.307 269 F HA 0.363 4.891 4.527 0.001 0.000 0.369 269 F C 0.225 176.090 175.800 0.108 0.000 1.076 269 F CA -0.878 57.180 58.000 0.095 0.000 1.149 269 F CB 0.200 39.192 39.000 -0.013 0.000 1.410 269 F HN 0.330 nan 8.300 nan 0.000 0.481 270 L N 3.784 125.080 121.223 0.122 0.000 2.584 270 L HA -0.006 4.335 4.340 0.002 0.000 0.272 270 L C 0.316 177.227 176.870 0.068 0.000 1.195 270 L CA 0.060 54.918 54.840 0.030 0.000 0.920 270 L CB -0.088 41.841 42.059 -0.215 0.000 1.173 270 L HN 0.423 nan 8.230 nan 0.000 0.489 271 D N 2.877 123.333 120.400 0.094 0.000 2.400 271 D HA 0.039 4.680 4.640 0.002 0.000 0.238 271 D C 0.438 176.757 176.300 0.032 0.000 1.157 271 D CA -0.087 53.968 54.000 0.091 0.000 0.889 271 D CB 0.646 41.497 40.800 0.085 0.000 1.199 271 D HN 0.536 nan 8.370 nan 0.000 0.436 272 E N 0.571 120.792 120.200 0.035 0.000 2.342 272 E HA 0.237 4.588 4.350 0.002 0.000 0.257 272 E C -0.399 176.227 176.600 0.043 0.000 1.150 272 E CA -0.855 55.558 56.400 0.021 0.000 0.926 272 E CB 0.573 30.286 29.700 0.021 0.000 1.074 272 E HN 0.080 nan 8.360 nan 0.000 0.449 273 L N 1.925 123.186 121.223 0.063 0.000 2.485 273 L HA 0.021 4.362 4.340 0.002 0.000 0.275 273 L C 0.575 177.464 176.870 0.033 0.000 1.207 273 L CA 0.721 55.605 54.840 0.072 0.000 0.855 273 L CB 0.018 42.162 42.059 0.141 0.000 1.114 273 L HN 0.549 nan 8.230 nan 0.000 0.485 274 E N 3.827 124.038 120.200 0.017 0.000 2.413 274 E HA -0.005 4.346 4.350 0.002 0.000 0.263 274 E C 0.102 176.666 176.600 -0.059 0.000 1.015 274 E CA 0.001 56.396 56.400 -0.009 0.000 0.916 274 E CB 0.107 29.805 29.700 -0.004 0.000 0.947 274 E HN 0.481 nan 8.360 nan 0.000 0.440 275 N N 1.056 119.718 118.700 -0.063 0.000 2.754 275 N HA -0.171 4.570 4.740 0.002 0.000 0.248 275 N C -1.070 174.351 175.510 -0.149 0.000 1.093 275 N CA 1.343 54.328 53.050 -0.108 0.000 0.699 275 N CB -1.349 37.050 38.487 -0.148 0.000 1.016 275 N HN 0.539 nan 8.380 nan 0.000 0.552 276 S N -0.697 114.971 115.700 -0.052 0.000 2.564 276 S HA 0.659 5.130 4.470 0.002 0.000 0.274 276 S C -0.685 173.957 174.600 0.070 0.000 1.124 276 S CA -0.933 57.283 58.200 0.026 0.000 0.869 276 S CB 3.568 66.821 63.200 0.088 0.000 1.105 276 S HN 0.268 nan 8.310 nan 0.000 0.472 277 R N 2.025 122.606 120.500 0.136 0.000 2.472 277 R HA 0.357 4.698 4.340 0.002 0.000 0.294 277 R C -0.708 175.682 176.300 0.151 0.000 1.243 277 R CA -0.164 56.013 56.100 0.128 0.000 1.023 277 R CB 1.341 31.720 30.300 0.132 0.000 1.157 277 R HN 0.800 nan 8.270 nan 0.000 0.530 278 S N 2.389 118.143 115.700 0.089 0.000 2.549 278 S HA -0.006 4.465 4.470 0.002 0.000 0.279 278 S C 1.276 175.935 174.600 0.098 0.000 1.321 278 S CA -0.412 57.834 58.200 0.077 0.000 1.054 278 S CB 0.537 63.741 63.200 0.007 0.000 0.899 278 S HN 0.733 nan 8.310 nan 0.000 0.497 279 N N 4.161 122.954 118.700 0.154 0.000 2.521 279 N HA -0.053 4.688 4.740 0.002 0.000 0.188 279 N C 0.167 175.819 175.510 0.237 0.000 1.146 279 N CA 0.118 53.308 53.050 0.234 0.000 0.893 279 N CB -0.379 38.285 38.487 0.295 0.000 0.975 279 N HN 0.599 nan 8.380 nan 0.000 0.451 280 R N -0.501 120.073 120.500 0.123 0.000 3.387 280 R HA -0.217 4.124 4.340 0.002 0.000 0.254 280 R C 0.459 176.862 176.300 0.172 0.000 1.006 280 R CA 0.413 56.537 56.100 0.040 0.000 0.677 280 R CB -2.524 27.695 30.300 -0.136 0.000 1.063 280 R HN 0.606 nan 8.270 nan 0.000 0.453 281 W N -0.107 121.233 121.300 0.067 0.000 2.359 281 W HA -0.110 4.550 4.660 0.001 0.000 0.275 281 W C 0.248 176.835 176.519 0.113 0.000 1.217 281 W CA 1.013 58.409 57.345 0.085 0.000 1.196 281 W CB 0.230 29.740 29.460 0.083 0.000 1.129 281 W HN 0.154 nan 8.180 nan 0.000 0.566 282 L N 0.522 121.885 121.223 0.234 0.000 2.470 282 L HA 0.165 4.506 4.340 0.002 0.000 0.268 282 L C 0.038 176.962 176.870 0.090 0.000 0.964 282 L CA -0.529 54.397 54.840 0.144 0.000 0.839 282 L CB 2.074 44.285 42.059 0.252 0.000 1.276 282 L HN -0.466 nan 8.230 nan 0.000 0.403 283 S N 1.366 117.119 115.700 0.089 0.000 2.528 283 S HA 0.542 5.013 4.470 0.002 0.000 0.277 283 S C 0.064 174.631 174.600 -0.055 0.000 1.297 283 S CA -0.430 57.872 58.200 0.170 0.000 1.052 283 S CB 1.018 64.406 63.200 0.314 0.000 0.917 283 S HN 0.671 nan 8.310 nan 0.000 0.492 284 T N -0.473 114.072 114.554 -0.015 0.000 2.906 284 T HA 0.883 5.234 4.350 0.002 0.000 0.295 284 T C -0.765 173.805 174.700 -0.216 0.000 1.061 284 T CA -0.917 61.048 62.100 -0.225 0.000 1.000 284 T CB 1.887 70.512 68.868 -0.405 0.000 1.103 284 T HN 0.755 nan 8.240 nan 0.000 0.486 285 A N 1.694 124.293 122.820 -0.369 0.000 2.606 285 A HA 0.778 5.099 4.320 0.002 0.000 0.293 285 A C -1.651 175.798 177.584 -0.225 0.000 1.082 285 A CA -1.052 50.656 52.037 -0.548 0.000 0.685 285 A CB 1.357 19.723 19.000 -1.057 0.000 1.284 285 A HN 0.934 nan 8.150 nan 0.000 0.408 286 L N 1.831 122.945 121.223 -0.182 0.000 2.341 286 L HA 0.594 4.935 4.340 0.002 0.000 0.278 286 L C -0.316 176.495 176.870 -0.098 0.000 1.005 286 L CA -0.438 54.333 54.840 -0.115 0.000 0.818 286 L CB 1.765 43.665 42.059 -0.265 0.000 1.259 286 L HN 0.749 nan 8.230 nan 0.000 0.418 287 I N 3.378 123.799 120.570 -0.248 0.000 2.499 287 I HA 0.228 4.399 4.170 0.002 0.000 0.296 287 I C 0.496 176.436 176.117 -0.295 0.000 0.992 287 I CA -0.096 60.856 61.300 -0.580 0.000 1.297 287 I CB 0.787 38.283 38.000 -0.839 0.000 1.410 287 I HN 0.785 nan 8.210 nan 0.000 0.507 288 N N 4.481 123.033 118.700 -0.246 0.000 2.714 288 N HA -0.283 4.458 4.740 0.002 0.000 0.252 288 N C -1.071 174.478 175.510 0.064 0.000 1.014 288 N CA 0.291 53.294 53.050 -0.079 0.000 0.735 288 N CB -0.884 37.563 38.487 -0.066 0.000 0.924 288 N HN 0.335 nan 8.380 nan 0.000 0.540 289 F N 1.278 121.192 119.950 -0.060 0.000 2.492 289 F HA 0.517 5.045 4.527 0.002 0.000 0.327 289 F C -0.328 175.488 175.800 0.027 0.000 1.079 289 F CA -0.893 57.114 58.000 0.012 0.000 0.967 289 F CB 1.421 40.446 39.000 0.042 0.000 1.169 289 F HN -0.074 nan 8.300 nan 0.000 0.472 290 D N 3.665 123.392 120.400 -1.122 0.000 2.964 290 D HA 0.209 4.849 4.640 0.002 0.000 0.234 290 D C 0.428 176.031 176.300 -1.160 0.000 1.223 290 D CA 0.036 53.550 54.000 -0.809 0.000 0.889 290 D CB 2.346 42.927 40.800 -0.364 0.000 1.609 290 D HN 0.743 nan 8.370 nan 0.000 0.523 291 K N 2.873 122.901 120.400 -0.621 0.000 2.286 291 K HA -0.201 4.120 4.320 0.002 0.000 0.203 291 K C 1.361 177.871 176.600 -0.151 0.000 1.045 291 K CA 2.102 58.253 56.287 -0.227 0.000 0.935 291 K CB -1.398 31.111 32.500 0.016 0.000 0.737 291 K HN 0.779 nan 8.250 nan 0.000 0.460 292 N N -0.581 118.005 118.700 -0.191 0.000 2.571 292 N HA -0.119 4.622 4.740 0.002 0.000 0.189 292 N C 1.219 176.677 175.510 -0.086 0.000 1.154 292 N CA 0.780 53.769 53.050 -0.101 0.000 0.907 292 N CB 0.083 38.517 38.487 -0.088 0.000 0.977 292 N HN 0.664 nan 8.380 nan 0.000 0.449 293 E N 0.406 120.524 120.200 -0.137 0.000 2.385 293 E HA 0.149 4.500 4.350 0.002 0.000 0.194 293 E C 0.233 176.870 176.600 0.060 0.000 1.013 293 E CA -0.137 56.242 56.400 -0.035 0.000 0.866 293 E CB 0.322 30.008 29.700 -0.025 0.000 0.832 293 E HN 0.384 nan 8.360 nan 0.000 0.500 294 L N 1.747 123.031 121.223 0.101 0.000 2.467 294 L HA 0.038 4.379 4.340 0.002 0.000 0.270 294 L C 0.359 177.257 176.870 0.046 0.000 1.205 294 L CA -0.296 54.614 54.840 0.115 0.000 0.828 294 L CB 0.157 42.333 42.059 0.195 0.000 1.101 294 L HN 0.164 nan 8.230 nan 0.000 0.479 295 N N 0.757 119.468 118.700 0.017 0.000 2.740 295 N HA -0.229 4.512 4.740 0.002 0.000 0.248 295 N C 0.819 176.331 175.510 0.003 0.000 1.062 295 N CA 0.852 53.906 53.050 0.008 0.000 0.704 295 N CB -0.951 37.550 38.487 0.024 0.000 0.968 295 N HN 0.838 nan 8.380 nan 0.000 0.547 296 A N -1.103 121.714 122.820 -0.005 0.000 1.978 296 A HA -0.029 4.292 4.320 0.002 0.000 0.220 296 A C 1.409 178.990 177.584 -0.005 0.000 1.170 296 A CA 1.667 53.702 52.037 -0.003 0.000 0.636 296 A CB -0.227 18.771 19.000 -0.003 0.000 0.810 296 A HN 0.958 nan 8.150 nan 0.000 0.448 297 C N -4.570 114.724 119.300 -0.011 0.000 3.336 297 C HA 0.788 5.249 4.460 0.002 0.000 0.352 297 C C -0.545 174.442 174.990 -0.005 0.000 1.567 297 C CA -0.538 58.474 59.018 -0.010 0.000 1.328 297 C CB 1.261 28.990 27.740 -0.018 0.000 1.922 297 C HN 0.545 nan 8.230 nan 0.000 0.439 298 Q N 0.992 120.792 119.800 -0.000 0.000 3.990 298 Q HA 0.389 4.730 4.340 0.002 0.000 0.175 298 Q C -1.229 174.784 176.000 0.022 0.000 0.875 298 Q CA 0.008 55.823 55.803 0.020 0.000 0.761 298 Q CB 0.365 29.120 28.738 0.029 0.000 1.491 298 Q HN 0.906 nan 8.270 nan 0.000 0.457 299 K N 0.919 121.316 120.400 -0.004 0.000 2.435 299 K HA 0.545 4.866 4.320 0.002 0.000 0.251 299 K C -1.216 175.309 176.600 -0.125 0.000 0.954 299 K CA -0.899 55.364 56.287 -0.041 0.000 0.820 299 K CB 1.852 34.318 32.500 -0.057 0.000 1.292 299 K HN 0.260 nan 8.250 nan 0.000 0.436 300 D N 2.963 123.229 120.400 -0.224 0.000 2.181 300 D HA 0.540 5.181 4.640 0.002 0.000 0.248 300 D C 0.207 176.322 176.300 -0.307 0.000 1.020 300 D CA -0.581 53.111 54.000 -0.514 0.000 0.891 300 D CB 1.663 41.998 40.800 -0.776 0.000 1.187 300 D HN 0.705 nan 8.370 nan 0.000 0.443 301 I N -2.749 117.646 120.570 -0.293 0.000 3.279 301 I HA 0.487 4.658 4.170 0.002 0.000 0.315 301 I C -1.568 174.481 176.117 -0.114 0.000 1.225 301 I CA -1.158 60.047 61.300 -0.159 0.000 0.947 301 I CB 2.474 40.407 38.000 -0.112 0.000 1.293 301 I HN 0.073 nan 8.210 nan 0.000 0.468 302 N N 2.782 121.449 118.700 -0.055 0.000 2.446 302 N HA 0.517 5.258 4.740 0.002 0.000 0.265 302 N C -0.611 174.907 175.510 0.013 0.000 0.975 302 N CA -0.393 52.649 53.050 -0.013 0.000 0.928 302 N CB 2.201 40.683 38.487 -0.009 0.000 1.160 302 N HN 0.554 nan 8.380 nan 0.000 0.495 303 I N 1.537 122.137 120.570 0.050 0.000 2.845 303 I HA -0.114 4.056 4.170 0.002 0.000 0.296 303 I C 0.833 176.978 176.117 0.047 0.000 1.216 303 I CA 0.724 62.063 61.300 0.065 0.000 1.438 303 I CB 0.171 38.234 38.000 0.105 0.000 1.342 303 I HN 0.488 nan 8.210 nan 0.000 0.577 304 S N 5.491 121.210 115.700 0.033 0.000 2.546 304 S HA 0.296 4.767 4.470 0.002 0.000 0.274 304 S C -0.800 173.801 174.600 0.003 0.000 1.121 304 S CA -1.064 57.145 58.200 0.015 0.000 0.887 304 S CB 2.036 65.241 63.200 0.009 0.000 1.094 304 S HN 0.604 nan 8.310 nan 0.000 0.474 305 Q N 1.605 121.398 119.800 -0.012 0.000 2.361 305 Q HA 0.239 4.580 4.340 0.002 0.000 0.276 305 Q C -0.744 175.238 176.000 -0.029 0.000 1.022 305 Q CA 0.645 56.429 55.803 -0.031 0.000 0.898 305 Q CB 0.685 29.401 28.738 -0.036 0.000 1.246 305 Q HN 0.862 nan 8.270 nan 0.000 0.410 306 K N 3.449 123.820 120.400 -0.048 0.000 2.543 306 K HA 0.332 4.653 4.320 0.002 0.000 0.255 306 K C -1.153 175.406 176.600 -0.069 0.000 0.934 306 K CA -0.678 55.583 56.287 -0.043 0.000 0.810 306 K CB 1.088 33.571 32.500 -0.028 0.000 1.315 306 K HN 0.559 nan 8.250 nan 0.000 0.433 307 N N 2.874 121.548 118.700 -0.044 0.000 2.463 307 N HA 0.461 5.202 4.740 0.002 0.000 0.270 307 N C -0.560 174.928 175.510 -0.036 0.000 1.205 307 N CA -0.161 52.862 53.050 -0.045 0.000 0.974 307 N CB 0.869 39.353 38.487 -0.004 0.000 1.197 307 N HN 0.478 nan 8.380 nan 0.000 0.504 308 I N 0.672 121.229 120.570 -0.021 0.000 2.478 308 I HA 0.135 4.306 4.170 0.002 0.000 0.287 308 I C -0.245 176.003 176.117 0.218 0.000 1.042 308 I CA -0.589 60.752 61.300 0.068 0.000 1.067 308 I CB 1.914 39.916 38.000 0.003 0.000 1.233 308 I HN 0.181 nan 8.210 nan 0.000 0.431 309 T N 6.521 121.172 114.554 0.162 0.000 2.814 309 T HA 0.289 4.640 4.350 0.002 0.000 0.297 309 T C 0.014 174.810 174.700 0.161 0.000 0.956 309 T CA -0.385 61.800 62.100 0.141 0.000 1.123 309 T CB 0.555 69.467 68.868 0.073 0.000 0.902 309 T HN 0.114 nan 8.240 nan 0.000 0.528 310 L N 3.881 125.183 121.223 0.132 0.000 2.426 310 L HA 0.151 4.491 4.340 0.002 0.000 0.271 310 L C 0.964 177.883 176.870 0.081 0.000 1.169 310 L CA -0.085 54.793 54.840 0.064 0.000 0.836 310 L CB 0.098 42.154 42.059 -0.005 0.000 1.112 310 L HN 0.641 nan 8.230 nan 0.000 0.465 311 H N 5.514 124.581 119.070 -0.005 0.000 2.928 311 H HA 0.024 4.581 4.556 0.002 0.000 0.338 311 H C -1.774 173.549 175.328 -0.008 0.000 1.047 311 H CA -1.215 54.834 56.048 0.002 0.000 1.435 311 H CB 1.069 30.828 29.762 -0.004 0.000 1.428 311 H HN 0.426 nan 8.280 nan 0.000 0.590 312 P HA -0.193 nan 4.420 nan 0.000 0.218 312 P C 1.025 178.423 177.300 0.164 0.000 1.152 312 P CA 2.155 65.284 63.100 0.047 0.000 0.857 312 P CB 0.245 31.907 31.700 -0.062 0.000 0.787 313 K N -1.495 119.133 120.400 0.379 0.000 2.217 313 K HA -0.025 4.296 4.320 0.002 0.000 0.202 313 K C 1.859 178.510 176.600 0.086 0.000 1.051 313 K CA 0.804 57.191 56.287 0.167 0.000 0.952 313 K CB -0.290 32.248 32.500 0.063 0.000 0.736 313 K HN 0.122 nan 8.250 nan 0.000 0.453 314 I N 1.233 121.859 120.570 0.093 0.000 2.277 314 I HA -0.194 3.977 4.170 0.002 0.000 0.243 314 I C 2.495 178.618 176.117 0.010 0.000 1.094 314 I CA 1.437 62.754 61.300 0.027 0.000 1.393 314 I CB -1.303 36.689 38.000 -0.013 0.000 1.078 314 I HN 0.129 nan 8.210 nan 0.000 0.417 315 S N 0.906 116.619 115.700 0.021 0.000 2.382 315 S HA -0.238 4.233 4.470 0.002 0.000 0.228 315 S C 2.048 176.653 174.600 0.010 0.000 1.027 315 S CA 1.224 59.427 58.200 0.006 0.000 0.991 315 S CB -0.495 62.715 63.200 0.016 0.000 0.823 315 S HN 0.399 nan 8.310 nan 0.000 0.469 316 K N 0.662 121.076 120.400 0.024 0.000 2.057 316 K HA -0.028 4.293 4.320 0.002 0.000 0.206 316 K C 2.205 178.812 176.600 0.011 0.000 1.050 316 K CA 1.203 57.501 56.287 0.018 0.000 0.935 316 K CB -0.359 32.156 32.500 0.026 0.000 0.715 316 K HN 0.340 nan 8.250 nan 0.000 0.439 317 L N 1.820 123.054 121.223 0.019 0.000 2.012 317 L HA -0.172 4.169 4.340 0.002 0.000 0.210 317 L C 1.940 178.805 176.870 -0.010 0.000 1.073 317 L CA 1.688 56.536 54.840 0.014 0.000 0.748 317 L CB -0.371 41.714 42.059 0.042 0.000 0.891 317 L HN 0.250 nan 8.230 nan 0.000 0.431 318 I N -0.653 119.906 120.570 -0.019 0.000 2.286 318 I HA -0.253 3.918 4.170 0.002 0.000 0.248 318 I C 2.472 178.576 176.117 -0.022 0.000 1.115 318 I CA 1.402 62.683 61.300 -0.032 0.000 1.392 318 I CB -0.333 37.641 38.000 -0.043 0.000 1.065 318 I HN 0.374 nan 8.210 nan 0.000 0.418 319 E N 1.430 121.622 120.200 -0.013 0.000 2.047 319 E HA -0.214 4.137 4.350 0.002 0.000 0.191 319 E C 1.708 178.302 176.600 -0.010 0.000 0.987 319 E CA 1.639 58.034 56.400 -0.009 0.000 0.799 319 E CB -0.083 29.615 29.700 -0.003 0.000 0.752 319 E HN 0.329 nan 8.360 nan 0.000 0.449 320 D N 0.248 120.642 120.400 -0.010 0.000 2.084 320 D HA -0.157 4.483 4.640 0.002 0.000 0.194 320 D C 2.103 178.393 176.300 -0.017 0.000 0.990 320 D CA 1.068 55.061 54.000 -0.013 0.000 0.826 320 D CB -0.402 40.390 40.800 -0.012 0.000 0.971 320 D HN 0.237 nan 8.370 nan 0.000 0.453 321 L N 0.692 121.903 121.223 -0.020 0.000 2.187 321 L HA -0.199 4.142 4.340 0.002 0.000 0.213 321 L C 2.535 179.393 176.870 -0.020 0.000 1.100 321 L CA 0.995 55.821 54.840 -0.023 0.000 0.765 321 L CB -0.297 41.745 42.059 -0.029 0.000 0.904 321 L HN -0.009 nan 8.230 nan 0.000 0.437 322 K N 0.040 120.429 120.400 -0.018 0.000 2.097 322 K HA -0.085 4.236 4.320 0.002 0.000 0.205 322 K C 1.564 178.157 176.600 -0.012 0.000 1.050 322 K CA 1.197 57.475 56.287 -0.015 0.000 0.938 322 K CB -0.385 32.107 32.500 -0.014 0.000 0.718 322 K HN 0.492 nan 8.250 nan 0.000 0.442 323 N N 0.474 119.167 118.700 -0.012 0.000 2.515 323 N HA 0.018 4.759 4.740 0.002 0.000 0.185 323 N C 1.014 176.516 175.510 -0.013 0.000 1.109 323 N CA 0.582 53.625 53.050 -0.011 0.000 0.903 323 N CB 0.221 38.701 38.487 -0.011 0.000 0.969 323 N HN 0.229 nan 8.380 nan 0.000 0.450 324 K N 0.689 121.080 120.400 -0.015 0.000 2.373 324 K HA 0.120 4.441 4.320 0.002 0.000 0.202 324 K C -0.040 176.551 176.600 -0.014 0.000 1.025 324 K CA -0.078 56.199 56.287 -0.017 0.000 1.115 324 K CB 0.736 33.222 32.500 -0.022 0.000 0.858 324 K HN -0.104 nan 8.250 nan 0.000 0.525 325 Q N -0.108 119.685 119.800 -0.012 0.000 2.489 325 Q HA -0.167 4.174 4.340 0.002 0.000 0.259 325 Q C -0.512 175.483 176.000 -0.008 0.000 0.934 325 Q CA 0.777 56.575 55.803 -0.009 0.000 1.131 325 Q CB -1.385 27.348 28.738 -0.008 0.000 1.472 325 Q HN 0.197 nan 8.270 nan 0.000 0.560 326 I N 0.457 121.021 120.570 -0.010 0.000 2.354 326 I HA 0.493 4.664 4.170 0.002 0.000 0.292 326 I C 0.840 176.949 176.117 -0.013 0.000 0.989 326 I CA -0.354 60.942 61.300 -0.007 0.000 1.188 326 I CB 0.969 38.966 38.000 -0.005 0.000 1.342 326 I HN 0.183 nan 8.210 nan 0.000 0.457 327 E N 4.373 124.566 120.200 -0.013 0.000 2.115 327 E HA 0.580 4.931 4.350 0.002 0.000 0.282 327 E C 0.002 176.578 176.600 -0.040 0.000 0.987 327 E CA -0.758 55.627 56.400 -0.025 0.000 0.797 327 E CB 0.798 30.485 29.700 -0.021 0.000 1.086 327 E HN 0.689 nan 8.360 nan 0.000 0.397 328 T N -0.257 114.263 114.554 -0.058 0.000 2.907 328 T HA 0.856 5.207 4.350 0.002 0.000 0.292 328 T C -0.012 174.627 174.700 -0.100 0.000 1.043 328 T CA -0.933 61.113 62.100 -0.089 0.000 1.003 328 T CB 1.479 70.288 68.868 -0.098 0.000 1.084 328 T HN 0.454 nan 8.240 nan 0.000 0.483 329 R N 0.859 121.278 120.500 -0.135 0.000 2.799 329 R HA 0.613 4.954 4.340 0.002 0.000 0.270 329 R C -2.872 173.313 176.300 -0.192 0.000 1.010 329 R CA -2.274 53.737 56.100 -0.148 0.000 0.916 329 R CB 2.257 32.460 30.300 -0.162 0.000 1.228 329 R HN 0.500 nan 8.270 nan 0.000 0.469 330 P HA 0.167 nan 4.420 nan 0.000 0.276 330 P C -0.326 176.836 177.300 -0.230 0.000 1.252 330 P CA -0.331 62.588 63.100 -0.303 0.000 0.802 330 P CB 0.749 32.180 31.700 -0.447 0.000 1.035 331 L N -0.405 120.717 121.223 -0.168 0.000 2.479 331 L HA 0.214 4.555 4.340 0.002 0.000 0.248 331 L C 0.857 177.871 176.870 0.241 0.000 1.205 331 L CA -0.654 54.203 54.840 0.027 0.000 0.817 331 L CB -0.242 41.958 42.059 0.235 0.000 1.162 331 L HN 0.379 nan 8.230 nan 0.000 0.486 332 W N 0.670 122.125 121.300 0.259 0.000 2.209 332 W HA 0.072 4.733 4.660 0.001 0.000 0.344 332 W C 0.490 177.258 176.519 0.414 0.000 1.285 332 W CA -0.023 57.429 57.345 0.178 0.000 1.267 332 W CB 0.135 29.479 29.460 -0.193 0.000 1.167 332 W HN 0.289 nan 8.180 nan 0.000 0.574 333 K N 3.076 123.745 120.400 0.447 0.000 2.264 333 K HA 0.523 4.844 4.320 0.002 0.000 0.277 333 K C 0.104 176.737 176.600 0.055 0.000 1.067 333 K CA -0.584 55.706 56.287 0.004 0.000 0.900 333 K CB 0.406 32.744 32.500 -0.270 0.000 1.124 333 K HN 0.558 nan 8.250 nan 0.000 0.469 334 A N 5.230 128.076 122.820 0.044 0.000 2.603 334 A HA -0.100 4.221 4.320 0.002 0.000 0.235 334 A C 1.340 178.772 177.584 -0.253 0.000 1.035 334 A CA 0.164 52.165 52.037 -0.060 0.000 0.755 334 A CB 0.075 18.911 19.000 -0.273 0.000 0.954 334 A HN 0.917 nan 8.150 nan 0.000 0.511 335 M N 2.320 121.771 119.600 -0.247 0.000 2.213 335 M HA -0.138 4.343 4.480 0.002 0.000 0.263 335 M C 1.838 177.843 176.300 -0.491 0.000 1.062 335 M CA 1.941 56.997 55.300 -0.407 0.000 1.105 335 M CB -1.351 30.701 32.600 -0.914 0.000 1.385 335 M HN 1.022 nan 8.290 nan 0.000 0.417 336 H N -1.053 117.778 119.070 -0.398 0.000 2.567 336 H HA 0.043 4.599 4.556 0.001 0.000 0.276 336 H C 1.029 176.282 175.328 -0.125 0.000 1.016 336 H CA 1.556 57.455 56.048 -0.248 0.000 1.186 336 H CB -0.499 29.191 29.762 -0.119 0.000 1.351 336 H HN 0.427 nan 8.280 nan 0.000 0.605 337 T N -2.329 112.018 114.554 -0.346 0.000 3.084 337 T HA 0.123 4.474 4.350 0.002 0.000 0.270 337 T C 0.347 174.961 174.700 -0.144 0.000 1.008 337 T CA -0.596 61.373 62.100 -0.218 0.000 0.900 337 T CB 0.483 69.163 68.868 -0.314 0.000 1.084 337 T HN 0.098 nan 8.240 nan 0.000 0.538 338 Q N 1.595 121.325 119.800 -0.116 0.000 2.243 338 Q HA 0.345 4.686 4.340 0.002 0.000 0.252 338 Q C 0.832 176.785 176.000 -0.079 0.000 0.909 338 Q CA -0.206 55.542 55.803 -0.092 0.000 0.922 338 Q CB 2.155 30.844 28.738 -0.081 0.000 1.215 338 Q HN 0.325 nan 8.270 nan 0.000 0.427 339 E N 2.281 122.426 120.200 -0.092 0.000 2.160 339 E HA -0.162 4.189 4.350 0.002 0.000 0.195 339 E C 1.475 178.001 176.600 -0.124 0.000 0.991 339 E CA 1.150 57.501 56.400 -0.081 0.000 0.810 339 E CB -0.122 29.536 29.700 -0.070 0.000 0.742 339 E HN 0.455 nan 8.360 nan 0.000 0.466 340 V N -0.390 119.379 119.914 -0.243 0.000 2.469 340 V HA -0.196 3.925 4.120 0.002 0.000 0.251 340 V C 1.277 177.116 176.094 -0.425 0.000 1.064 340 V CA 1.818 63.876 62.300 -0.403 0.000 1.066 340 V CB -0.412 31.015 31.823 -0.660 0.000 0.667 340 V HN 0.399 nan 8.190 nan 0.000 0.461 341 F N 0.314 120.244 119.950 -0.034 0.000 2.668 341 F HA 0.333 4.861 4.527 0.002 0.000 0.297 341 F C 1.050 176.863 175.800 0.022 0.000 1.124 341 F CA -0.366 57.643 58.000 0.016 0.000 1.353 341 F CB 0.020 39.006 39.000 -0.023 0.000 0.992 341 F HN -0.005 nan 8.300 nan 0.000 0.524 342 K N 0.998 121.461 120.400 0.104 0.000 2.491 342 K HA 0.156 4.477 4.320 0.002 0.000 0.279 342 K C 1.265 177.921 176.600 0.092 0.000 1.026 342 K CA 1.230 57.560 56.287 0.072 0.000 1.070 342 K CB 0.101 32.615 32.500 0.023 0.000 0.887 342 K HN 0.492 nan 8.250 nan 0.000 0.481 343 G N 1.999 110.848 108.800 0.083 0.000 2.234 343 G HA2 -0.288 3.673 3.960 0.002 0.000 0.235 343 G HA3 -0.288 3.673 3.960 0.002 0.000 0.235 343 G C 0.152 175.106 174.900 0.090 0.000 0.997 343 G CA 0.044 45.187 45.100 0.071 0.000 0.623 343 G HN 0.965 nan 8.290 nan 0.000 0.514 344 A N 0.002 122.913 122.820 0.152 0.000 2.351 344 A HA 0.697 5.018 4.320 0.002 0.000 0.257 344 A C 0.484 178.146 177.584 0.129 0.000 1.087 344 A CA 0.741 52.875 52.037 0.162 0.000 0.798 344 A CB 0.541 19.713 19.000 0.288 0.000 1.033 344 A HN 0.629 nan 8.150 nan 0.000 0.488 345 K N 0.169 120.614 120.400 0.076 0.000 2.270 345 K HA 0.574 4.895 4.320 0.002 0.000 0.276 345 K C -0.371 176.278 176.600 0.083 0.000 1.023 345 K CA 0.875 57.176 56.287 0.024 0.000 0.955 345 K CB 0.747 33.248 32.500 0.002 0.000 0.975 345 K HN 1.000 nan 8.250 nan 0.000 0.471 346 A N 3.617 126.423 122.820 -0.024 0.000 2.549 346 A HA 0.561 4.882 4.320 0.002 0.000 0.297 346 A C -1.924 175.544 177.584 -0.193 0.000 1.061 346 A CA -0.660 51.403 52.037 0.043 0.000 0.690 346 A CB 0.740 19.800 19.000 0.099 0.000 1.287 346 A HN 0.595 nan 8.150 nan 0.000 0.402 347 Y N 1.384 121.663 120.300 -0.034 0.000 2.328 347 Y HA 0.622 5.173 4.550 0.002 0.000 0.336 347 Y C -0.017 175.810 175.900 -0.122 0.000 0.960 347 Y CA -0.386 57.674 58.100 -0.067 0.000 1.134 347 Y CB 1.701 40.138 38.460 -0.037 0.000 1.166 347 Y HN 0.587 nan 8.280 nan 0.000 0.464 348 L N 2.796 123.979 121.223 -0.067 0.000 2.333 348 L HA 0.558 4.899 4.340 0.002 0.000 0.269 348 L C 0.004 176.842 176.870 -0.053 0.000 1.010 348 L CA -0.927 53.828 54.840 -0.141 0.000 0.818 348 L CB 1.763 43.640 42.059 -0.304 0.000 1.306 348 L HN 0.643 nan 8.230 nan 0.000 0.430 349 N N -0.490 118.177 118.700 -0.054 0.000 2.118 349 N HA 0.168 4.909 4.740 0.002 0.000 0.226 349 N C 0.833 176.310 175.510 -0.055 0.000 1.305 349 N CA 0.313 53.344 53.050 -0.033 0.000 0.890 349 N CB 1.263 39.742 38.487 -0.012 0.000 1.118 349 N HN 0.871 nan 8.380 nan 0.000 0.511 350 G N 0.629 109.384 108.800 -0.076 0.000 2.176 350 G HA2 -0.379 3.582 3.960 0.002 0.000 0.253 350 G HA3 -0.379 3.582 3.960 0.002 0.000 0.253 350 G C 0.890 175.694 174.900 -0.160 0.000 0.979 350 G CA 0.491 45.545 45.100 -0.076 0.000 0.641 350 G HN 0.363 nan 8.290 nan 0.000 0.530 351 N N 1.319 119.874 118.700 -0.242 0.000 2.084 351 N HA -0.098 4.643 4.740 0.002 0.000 0.190 351 N C 2.628 177.620 175.510 -0.863 0.000 1.030 351 N CA 2.154 54.861 53.050 -0.570 0.000 0.849 351 N CB -0.603 37.597 38.487 -0.478 0.000 1.012 351 N HN 0.776 nan 8.380 nan 0.000 0.423 352 S N 0.637 116.022 115.700 -0.525 0.000 2.402 352 S HA -0.039 4.432 4.470 0.002 0.000 0.229 352 S C 1.707 176.110 174.600 -0.328 0.000 1.021 352 S CA 0.807 58.616 58.200 -0.652 0.000 0.974 352 S CB -0.298 62.651 63.200 -0.419 0.000 0.800 352 S HN 0.323 nan 8.310 nan 0.000 0.484 353 E N 0.564 120.686 120.200 -0.131 0.000 2.152 353 E HA 0.012 4.363 4.350 0.002 0.000 0.192 353 E C 1.946 178.576 176.600 0.051 0.000 0.983 353 E CA 0.830 57.233 56.400 0.006 0.000 0.818 353 E CB -0.215 29.509 29.700 0.041 0.000 0.758 353 E HN 0.455 nan 8.360 nan 0.000 0.467 354 L N 0.132 121.309 121.223 -0.076 0.000 2.109 354 L HA -0.073 4.268 4.340 0.002 0.000 0.207 354 L C 1.812 178.756 176.870 0.123 0.000 1.086 354 L CA 1.528 56.371 54.840 0.004 0.000 0.760 354 L CB -0.370 41.650 42.059 -0.065 0.000 0.910 354 L HN 0.089 nan 8.230 nan 0.000 0.437 355 F N -1.766 118.148 119.950 -0.059 0.000 2.186 355 F HA -0.246 4.282 4.527 0.001 0.000 0.299 355 F C 2.267 178.079 175.800 0.020 0.000 1.090 355 F CA 0.841 58.781 58.000 -0.100 0.000 1.307 355 F CB -0.346 38.495 39.000 -0.265 0.000 1.019 355 F HN 0.188 nan 8.300 nan 0.000 0.489 356 F N 1.369 121.412 119.950 0.155 0.000 2.146 356 F HA -0.231 4.296 4.527 0.001 0.000 0.298 356 F C 2.626 178.494 175.800 0.112 0.000 1.096 356 F CA 1.746 59.842 58.000 0.160 0.000 1.275 356 F CB -0.670 38.414 39.000 0.141 0.000 1.008 356 F HN -0.087 nan 8.300 nan 0.000 0.480 357 Q N 0.398 120.338 119.800 0.234 0.000 2.061 357 Q HA -0.228 4.113 4.340 0.002 0.000 0.204 357 Q C 1.505 177.556 176.000 0.085 0.000 0.984 357 Q CA 2.036 57.933 55.803 0.158 0.000 0.846 357 Q CB -0.076 28.778 28.738 0.193 0.000 0.902 357 Q HN 0.414 nan 8.270 nan 0.000 0.421 358 K N -0.716 119.738 120.400 0.091 0.000 2.358 358 K HA 0.213 4.534 4.320 0.002 0.000 0.200 358 K C 0.256 176.829 176.600 -0.045 0.000 1.030 358 K CA 0.075 56.378 56.287 0.027 0.000 1.097 358 K CB 1.206 33.752 32.500 0.076 0.000 0.862 358 K HN 0.123 nan 8.250 nan 0.000 0.534 359 G N 1.207 109.972 108.800 -0.058 0.000 2.476 359 G HA2 0.501 4.462 3.960 0.002 0.000 0.286 359 G HA3 0.501 4.462 3.960 0.002 0.000 0.286 359 G C -1.112 173.696 174.900 -0.153 0.000 1.177 359 G CA -0.294 44.739 45.100 -0.110 0.000 0.870 359 G HN 0.072 nan 8.290 nan 0.000 0.528 360 I N -0.010 120.457 120.570 -0.172 0.000 2.656 360 I HA 0.431 4.602 4.170 0.002 0.000 0.292 360 I C -0.804 175.150 176.117 -0.272 0.000 1.144 360 I CA -0.965 60.218 61.300 -0.195 0.000 1.038 360 I CB 1.898 39.818 38.000 -0.134 0.000 1.244 360 I HN 0.566 nan 8.210 nan 0.000 0.420 361 C N 8.265 127.406 119.300 -0.264 0.000 2.273 361 C HA 0.702 5.163 4.460 0.002 0.000 0.328 361 C C -0.339 174.509 174.990 -0.235 0.000 1.275 361 C CA -0.641 58.211 59.018 -0.277 0.000 1.704 361 C CB -0.949 26.646 27.740 -0.242 0.000 2.326 361 C HN 0.702 nan 8.230 nan 0.000 0.517 362 L N 7.226 128.289 121.223 -0.268 0.000 2.360 362 L HA 0.478 4.819 4.340 0.002 0.000 0.271 362 L C -2.020 174.805 176.870 -0.075 0.000 1.057 362 L CA -1.837 52.842 54.840 -0.268 0.000 0.803 362 L CB 0.849 42.489 42.059 -0.697 0.000 1.207 362 L HN 0.421 nan 8.230 nan 0.000 0.445 363 P HA 0.020 nan 4.420 nan 0.000 0.264 363 P C -0.489 176.911 177.300 0.166 0.000 1.193 363 P CA 0.351 63.504 63.100 0.088 0.000 0.763 363 P CB 0.541 32.307 31.700 0.111 0.000 0.810 364 S N 1.333 117.076 115.700 0.073 0.000 3.021 364 S HA 0.253 4.724 4.470 0.002 0.000 0.252 364 S C 0.687 175.250 174.600 -0.062 0.000 0.996 364 S CA -0.488 57.742 58.200 0.050 0.000 1.084 364 S CB 0.485 63.692 63.200 0.011 0.000 1.021 364 S HN 0.593 nan 8.310 nan 0.000 0.566 365 G N 1.922 110.702 108.800 -0.032 0.000 2.365 365 G HA2 0.278 4.239 3.960 0.002 0.000 0.249 365 G HA3 0.278 4.239 3.960 0.002 0.000 0.249 365 G C 0.985 175.852 174.900 -0.054 0.000 1.288 365 G CA 0.045 45.108 45.100 -0.062 0.000 0.887 365 G HN 0.381 nan 8.290 nan 0.000 0.524 366 T N -0.305 114.191 114.554 -0.097 0.000 3.098 366 T HA 0.074 4.425 4.350 0.002 0.000 0.266 366 T C 2.148 176.848 174.700 -0.001 0.000 1.145 366 T CA 1.078 63.140 62.100 -0.062 0.000 1.092 366 T CB 0.153 68.966 68.868 -0.092 0.000 0.908 366 T HN 0.599 nan 8.240 nan 0.000 0.526 367 A N 0.849 123.671 122.820 0.004 0.000 2.167 367 A HA 0.427 4.748 4.320 0.002 0.000 0.214 367 A C 1.214 178.819 177.584 0.035 0.000 1.151 367 A CA -0.087 51.962 52.037 0.020 0.000 0.735 367 A CB -0.568 18.440 19.000 0.013 0.000 0.802 367 A HN 0.560 nan 8.150 nan 0.000 0.467 368 M N 1.356 120.983 119.600 0.046 0.000 2.248 368 M HA 0.147 4.628 4.480 0.002 0.000 0.337 368 M C 0.729 177.089 176.300 0.099 0.000 1.121 368 M CA -0.025 55.312 55.300 0.062 0.000 1.155 368 M CB 0.820 33.465 32.600 0.076 0.000 1.514 368 M HN 0.448 nan 8.290 nan 0.000 0.452 369 S N 1.645 117.373 115.700 0.046 0.000 2.722 369 S HA 0.339 4.810 4.470 0.002 0.000 0.292 369 S C 0.652 175.170 174.600 -0.138 0.000 1.135 369 S CA -0.982 57.221 58.200 0.004 0.000 1.003 369 S CB 1.666 64.838 63.200 -0.046 0.000 1.067 369 S HN 0.814 nan 8.310 nan 0.000 0.546 370 K N 0.208 120.315 120.400 -0.489 0.000 2.152 370 K HA -0.168 4.153 4.320 0.002 0.000 0.206 370 K C 0.882 177.217 176.600 -0.443 0.000 1.048 370 K CA 1.862 57.525 56.287 -1.040 0.000 0.933 370 K CB -0.375 31.281 32.500 -1.407 0.000 0.721 370 K HN 0.635 nan 8.250 nan 0.000 0.447 371 D N 1.161 121.393 120.400 -0.279 0.000 2.117 371 D HA -0.159 4.482 4.640 0.002 0.000 0.198 371 D C 1.492 177.745 176.300 -0.078 0.000 0.982 371 D CA 1.052 54.957 54.000 -0.157 0.000 0.828 371 D CB -0.288 40.436 40.800 -0.127 0.000 0.967 371 D HN 0.289 nan 8.370 nan 0.000 0.464 372 D N 0.594 120.950 120.400 -0.072 0.000 2.104 372 D HA -0.110 4.531 4.640 0.002 0.000 0.194 372 D C 2.297 178.576 176.300 -0.034 0.000 0.994 372 D CA 0.624 54.602 54.000 -0.035 0.000 0.830 372 D CB -0.199 40.594 40.800 -0.011 0.000 0.959 372 D HN 0.086 nan 8.370 nan 0.000 0.452 373 V N 0.561 120.446 119.914 -0.049 0.000 2.594 373 V HA -0.243 3.878 4.120 0.002 0.000 0.253 373 V C 2.149 178.230 176.094 -0.022 0.000 1.069 373 V CA 1.175 63.415 62.300 -0.100 0.000 1.082 373 V CB -0.624 31.139 31.823 -0.100 0.000 0.680 373 V HN 0.168 nan 8.190 nan 0.000 0.469 374 Y N 1.049 121.217 120.300 -0.221 0.000 2.243 374 Y HA -0.087 4.463 4.550 0.001 0.000 0.293 374 Y C 2.584 178.283 175.900 -0.334 0.000 1.124 374 Y CA 1.452 59.230 58.100 -0.536 0.000 1.159 374 Y CB 0.055 38.083 38.460 -0.720 0.000 1.008 374 Y HN 0.197 nan 8.280 nan 0.000 0.527 375 E N 0.395 120.476 120.200 -0.200 0.000 2.110 375 E HA -0.176 4.175 4.350 0.002 0.000 0.193 375 E C 2.330 178.821 176.600 -0.182 0.000 0.988 375 E CA 1.421 57.703 56.400 -0.198 0.000 0.804 375 E CB -0.321 29.331 29.700 -0.080 0.000 0.745 375 E HN 0.586 nan 8.360 nan 0.000 0.458 376 I N 0.799 121.309 120.570 -0.100 0.000 2.202 376 I HA -0.224 3.947 4.170 0.002 0.000 0.242 376 I C 2.287 178.385 176.117 -0.032 0.000 1.091 376 I CA 0.840 62.129 61.300 -0.018 0.000 1.368 376 I CB -0.192 37.872 38.000 0.107 0.000 1.058 376 I HN -0.046 nan 8.210 nan 0.000 0.410 377 S N 0.590 116.264 115.700 -0.044 0.000 2.399 377 S HA -0.216 4.255 4.470 0.002 0.000 0.231 377 S C 2.395 176.883 174.600 -0.187 0.000 1.022 377 S CA 1.792 59.972 58.200 -0.033 0.000 0.983 377 S CB -0.414 62.828 63.200 0.070 0.000 0.803 377 S HN 0.544 nan 8.310 nan 0.000 0.480 378 K N 1.401 121.579 120.400 -0.371 0.000 2.062 378 K HA 0.177 4.498 4.320 0.002 0.000 0.205 378 K C 1.928 178.419 176.600 -0.182 0.000 1.051 378 K CA 1.154 57.236 56.287 -0.343 0.000 0.941 378 K CB -1.209 31.017 32.500 -0.455 0.000 0.719 378 K HN 0.411 nan 8.250 nan 0.000 0.440 379 L N -0.011 121.124 121.223 -0.146 0.000 2.093 379 L HA -0.052 4.288 4.340 0.002 0.000 0.208 379 L C 2.673 179.504 176.870 -0.065 0.000 1.085 379 L CA 1.067 55.853 54.840 -0.090 0.000 0.755 379 L CB -0.390 41.627 42.059 -0.070 0.000 0.904 379 L HN 0.298 nan 8.230 nan 0.000 0.435 380 I N -0.392 120.141 120.570 -0.062 0.000 2.252 380 I HA -0.284 3.887 4.170 0.002 0.000 0.245 380 I C 2.385 178.499 176.117 -0.004 0.000 1.102 380 I CA 1.209 62.490 61.300 -0.032 0.000 1.385 380 I CB -0.161 37.792 38.000 -0.078 0.000 1.064 380 I HN 0.212 nan 8.210 nan 0.000 0.414 381 L N 0.694 121.895 121.223 -0.038 0.000 2.083 381 L HA -0.224 4.117 4.340 0.002 0.000 0.209 381 L C 2.605 179.411 176.870 -0.106 0.000 1.083 381 L CA 1.377 56.170 54.840 -0.078 0.000 0.752 381 L CB -0.555 41.451 42.059 -0.089 0.000 0.899 381 L HN 0.232 nan 8.230 nan 0.000 0.433 382 K N -0.529 119.822 120.400 -0.082 0.000 2.211 382 K HA -0.174 4.147 4.320 0.002 0.000 0.203 382 K C 2.326 178.895 176.600 -0.053 0.000 1.050 382 K CA 1.429 57.674 56.287 -0.070 0.000 0.945 382 K CB 0.045 32.507 32.500 -0.063 0.000 0.732 382 K HN 0.105 nan 8.250 nan 0.000 0.451 383 S N 0.997 116.673 115.700 -0.038 0.000 2.395 383 S HA -0.037 4.434 4.470 0.002 0.000 0.225 383 S C 1.826 176.416 174.600 -0.016 0.000 1.027 383 S CA 0.766 58.954 58.200 -0.019 0.000 0.965 383 S CB -0.278 62.920 63.200 -0.004 0.000 0.812 383 S HN 0.490 nan 8.310 nan 0.000 0.482 384 I N -1.557 118.998 120.570 -0.025 0.000 3.444 384 I HA 0.354 4.525 4.170 0.002 0.000 0.287 384 I C 0.556 176.626 176.117 -0.078 0.000 1.302 384 I CA 0.030 61.305 61.300 -0.041 0.000 1.368 384 I CB -0.709 37.259 38.000 -0.054 0.000 1.048 384 I HN 0.223 nan 8.210 nan 0.000 0.487 385 K N 0.000 120.346 120.400 -0.090 0.000 2.780 385 K HA 0.000 4.321 4.320 0.002 0.000 0.191 385 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 385 K CB 0.000 32.418 32.500 -0.137 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543