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 3iyj_1_C DATA FIRST_RESID 2 DATA SEQUENCE ALWQQGQKLY LPPTPVSKVL CSETYVQRKS IFYHAETERL LTIGHPYYPV DATA SEQUENCE SIGAKTVPKV SANQYRVFKI QLPDPNQFAL PDRTVHNPSK ERLVWAVIGV DATA SEQUENCE QVSRGQPLGG TVTGHPTFNA LLDAENVNRK VTTQTTDDRK QTGLDAKQQQ DATA SEQUENCE ILLLGCTPAE GEYWTTARPC VTDRLENGAC PPLELKNKHI EDGDMMEIGF DATA SEQUENCE GAANFKEINA SKSDLPLDIQ NEICLYPDYL KMAEDAAGNS MFFFARKEQV DATA SEQUENCE YVRHIWTRGG SEKEAPTTDF YLKNNKGDAT LKIPSVHFGS PSGSLVSTDN DATA SEQUENCE QIFNRPYWLF RAQGMNNGIA WNNLLFLTVG DNTRGTNLTI SVASDGTPLT DATA SEQUENCE EYDSSKFNVY HRHMEEYKLA FILELCSVEI TAQTVSHLQG LMPSVLENWE DATA SEQUENCE IGVQPPTSSI LEDTYRYIES PATKCASNVI PAKEDPYAGF KFWNIDLKEK DATA SEQUENCE LSLDLDQFPL GRRFLAQQGA GCSTVRKRRI S 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.548 177.584 -0.060 0.000 1.274 2 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 2 A CB 0.000 18.958 19.000 -0.071 0.000 0.831 3 L N -2.106 119.058 121.223 -0.098 0.000 2.591 3 L HA 0.829 5.169 4.340 -0.000 0.000 0.257 3 L C -1.100 175.702 176.870 -0.112 0.000 0.935 3 L CA -0.971 53.837 54.840 -0.053 0.000 0.873 3 L CB 0.372 42.450 42.059 0.031 0.000 1.397 3 L HN 0.642 nan 8.230 nan 0.000 0.414 4 W N 1.969 123.269 121.300 -0.000 0.000 2.417 4 W HA 0.509 5.169 4.660 -0.000 0.000 0.332 4 W C 0.735 177.253 176.519 -0.002 0.000 1.413 4 W CA 0.827 58.172 57.345 -0.001 0.000 1.299 4 W CB 0.227 29.686 29.460 -0.001 0.000 1.304 4 W HN 0.716 nan 8.180 nan 0.000 0.565 5 Q N 1.475 121.346 119.800 0.119 0.000 2.852 5 Q HA 0.400 4.740 4.340 -0.000 0.000 0.262 5 Q C -0.951 175.108 176.000 0.099 0.000 1.051 5 Q CA -0.483 55.370 55.803 0.083 0.000 0.894 5 Q CB 1.168 29.915 28.738 0.014 0.000 1.381 5 Q HN 0.307 nan 8.270 nan 0.000 0.501 6 Q N 0.179 120.014 119.800 0.059 0.000 2.348 6 Q HA 0.627 4.967 4.340 -0.000 0.000 0.265 6 Q C -0.636 175.380 176.000 0.027 0.000 0.998 6 Q CA -0.428 55.404 55.803 0.050 0.000 0.831 6 Q CB 1.476 30.236 28.738 0.037 0.000 1.251 6 Q HN 0.746 nan 8.270 nan 0.000 0.456 7 G N 1.433 110.249 108.800 0.026 0.000 2.410 7 G HA2 0.339 4.299 3.960 -0.000 0.000 0.330 7 G HA3 0.339 4.299 3.960 -0.000 0.000 0.330 7 G C -0.350 174.546 174.900 -0.007 0.000 1.142 7 G CA -0.317 44.788 45.100 0.008 0.000 0.902 7 G HN 0.378 nan 8.290 nan 0.000 0.491 8 Q N 0.567 120.356 119.800 -0.018 0.000 2.395 8 Q HA 0.114 4.454 4.340 -0.000 0.000 0.271 8 Q C 0.612 176.564 176.000 -0.080 0.000 1.026 8 Q CA 0.295 56.074 55.803 -0.040 0.000 0.900 8 Q CB 0.405 29.122 28.738 -0.034 0.000 1.266 8 Q HN 0.459 nan 8.270 nan 0.000 0.430 9 K N 2.108 122.443 120.400 -0.108 0.000 2.569 9 K HA -0.025 4.295 4.320 -0.000 0.000 0.280 9 K C -0.302 176.114 176.600 -0.307 0.000 0.984 9 K CA 0.281 56.467 56.287 -0.170 0.000 1.064 9 K CB -0.292 32.103 32.500 -0.175 0.000 0.866 9 K HN 0.490 nan 8.250 nan 0.000 0.492 10 L N 0.633 121.696 121.223 -0.266 0.000 2.334 10 L HA 0.472 4.812 4.340 -0.000 0.000 0.273 10 L C -0.541 176.156 176.870 -0.287 0.000 1.013 10 L CA -0.775 53.894 54.840 -0.284 0.000 0.816 10 L CB 0.427 42.439 42.059 -0.078 0.000 1.278 10 L HN 0.366 nan 8.230 nan 0.000 0.431 11 Y N 2.256 122.567 120.300 0.017 0.000 2.286 11 Y HA 0.801 5.351 4.550 -0.000 0.000 0.347 11 Y C 0.228 176.138 175.900 0.016 0.000 1.351 11 Y CA -0.641 57.469 58.100 0.016 0.000 1.640 11 Y CB 0.567 39.037 38.460 0.016 0.000 1.560 11 Y HN 0.494 nan 8.280 nan 0.000 0.574 12 L N 0.470 121.829 121.223 0.228 0.000 2.775 12 L HA 0.421 4.761 4.340 -0.000 0.000 0.263 12 L C -2.764 174.165 176.870 0.098 0.000 1.017 12 L CA -2.031 52.882 54.840 0.123 0.000 0.891 12 L CB 2.431 44.538 42.059 0.081 0.000 1.482 12 L HN 0.440 nan 8.230 nan 0.000 0.410 13 P HA 0.452 nan 4.420 nan 0.000 0.304 13 P C -2.669 174.655 177.300 0.040 0.000 1.366 13 P CA -0.994 62.133 63.100 0.044 0.000 0.859 13 P CB 1.052 32.770 31.700 0.032 0.000 0.961 14 P HA 0.393 nan 4.420 nan 0.000 0.306 14 P C -0.918 176.399 177.300 0.029 0.000 1.309 14 P CA -0.236 62.885 63.100 0.035 0.000 0.759 14 P CB 0.754 32.476 31.700 0.037 0.000 1.314 15 T N 0.668 115.238 114.554 0.027 0.000 2.847 15 T HA 0.355 4.705 4.350 -0.000 0.000 0.291 15 T C -1.592 173.124 174.700 0.027 0.000 0.998 15 T CA -0.649 61.466 62.100 0.026 0.000 0.967 15 T CB 1.494 70.377 68.868 0.025 0.000 0.954 15 T HN 0.392 nan 8.240 nan 0.000 0.441 16 P HA 0.165 nan 4.420 nan 0.000 0.228 16 P C 0.846 178.165 177.300 0.031 0.000 1.166 16 P CA 0.041 63.159 63.100 0.029 0.000 0.812 16 P CB 0.222 31.940 31.700 0.030 0.000 0.857 17 V N 0.565 120.499 119.914 0.033 0.000 3.883 17 V HA -0.217 3.903 4.120 -0.000 0.000 0.217 17 V C 1.242 177.363 176.094 0.045 0.000 0.472 17 V CA 1.564 63.886 62.300 0.036 0.000 0.955 17 V CB -2.618 29.224 31.823 0.031 0.000 1.038 17 V HN 0.480 nan 8.190 nan 0.000 1.215 18 S N -0.478 115.250 115.700 0.046 0.000 2.574 18 S HA 0.216 4.686 4.470 -0.000 0.000 0.242 18 S C 0.630 175.272 174.600 0.070 0.000 0.982 18 S CA -0.559 57.674 58.200 0.055 0.000 0.977 18 S CB -0.100 63.126 63.200 0.042 0.000 0.814 18 S HN 0.507 nan 8.310 nan 0.000 0.464 19 K N 1.528 121.972 120.400 0.073 0.000 2.469 19 K HA 0.102 4.422 4.320 -0.000 0.000 0.274 19 K C 0.193 176.867 176.600 0.123 0.000 0.983 19 K CA 0.044 56.379 56.287 0.079 0.000 0.974 19 K CB 0.612 33.150 32.500 0.064 0.000 0.913 19 K HN 0.216 nan 8.250 nan 0.000 0.493 20 V N 3.263 123.254 119.914 0.128 0.000 2.997 20 V HA 0.365 4.485 4.120 -0.000 0.000 0.311 20 V C -0.346 175.853 176.094 0.175 0.000 1.066 20 V CA -0.830 61.587 62.300 0.196 0.000 1.039 20 V CB 1.202 33.120 31.823 0.158 0.000 1.081 20 V HN 0.437 nan 8.190 nan 0.000 0.467 21 L N 2.829 124.184 121.223 0.220 0.000 2.319 21 L HA 0.544 4.884 4.340 -0.000 0.000 0.267 21 L C -0.571 176.339 176.870 0.067 0.000 1.011 21 L CA -0.394 54.486 54.840 0.067 0.000 0.818 21 L CB 1.723 43.709 42.059 -0.123 0.000 1.316 21 L HN 0.743 nan 8.230 nan 0.000 0.432 22 C N 0.268 119.543 119.300 -0.041 0.000 2.325 22 C HA 0.228 4.688 4.460 -0.000 0.000 0.347 22 C C 1.881 176.708 174.990 -0.271 0.000 1.263 22 C CA -0.631 58.341 59.018 -0.077 0.000 1.806 22 C CB 0.131 27.832 27.740 -0.065 0.000 2.405 22 C HN 0.974 nan 8.230 nan 0.000 0.537 23 S N 1.369 116.920 115.700 -0.248 0.000 2.440 23 S HA -0.254 4.216 4.470 -0.000 0.000 0.240 23 S C 1.537 175.763 174.600 -0.624 0.000 1.014 23 S CA 1.710 59.591 58.200 -0.532 0.000 0.980 23 S CB -0.477 62.726 63.200 0.004 0.000 0.775 23 S HN 0.887 nan 8.310 nan 0.000 0.499 24 E N 1.224 121.220 120.200 -0.339 0.000 2.160 24 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 24 E C 1.667 178.112 176.600 -0.258 0.000 0.991 24 E CA 1.614 57.874 56.400 -0.234 0.000 0.810 24 E CB -0.430 29.186 29.700 -0.139 0.000 0.742 24 E HN 0.658 nan 8.360 nan 0.000 0.466 25 T N 0.179 114.530 114.554 -0.337 0.000 2.746 25 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 25 T C 1.236 175.860 174.700 -0.126 0.000 1.039 25 T CA 1.735 63.705 62.100 -0.216 0.000 1.142 25 T CB -0.357 68.404 68.868 -0.179 0.000 0.866 25 T HN 0.476 nan 8.240 nan 0.000 0.444 26 Y N -0.018 120.289 120.300 0.011 0.000 2.468 26 Y HA 0.640 5.190 4.550 -0.000 0.000 0.268 26 Y C 0.070 175.990 175.900 0.033 0.000 1.177 26 Y CA -1.308 56.804 58.100 0.020 0.000 1.265 26 Y CB -0.708 37.774 38.460 0.036 0.000 1.103 26 Y HN -0.129 nan 8.280 nan 0.000 0.522 27 V N 2.901 122.869 119.914 0.089 0.000 2.384 27 V HA 0.291 4.411 4.120 -0.000 0.000 0.287 27 V C -0.470 175.623 176.094 -0.002 0.000 1.020 27 V CA -0.870 61.486 62.300 0.094 0.000 0.850 27 V CB 1.426 33.273 31.823 0.039 0.000 0.987 27 V HN 0.123 nan 8.190 nan 0.000 0.436 28 Q N 4.291 124.088 119.800 -0.004 0.000 2.261 28 Q HA 0.469 4.809 4.340 -0.000 0.000 0.252 28 Q C -0.274 175.701 176.000 -0.042 0.000 0.915 28 Q CA -0.181 55.608 55.803 -0.023 0.000 0.915 28 Q CB 1.618 30.343 28.738 -0.021 0.000 1.204 28 Q HN 0.559 nan 8.270 nan 0.000 0.421 29 R N 2.249 122.726 120.500 -0.038 0.000 2.255 29 R HA 0.345 4.685 4.340 -0.000 0.000 0.326 29 R C 0.173 176.454 176.300 -0.032 0.000 0.986 29 R CA -0.757 55.312 56.100 -0.051 0.000 0.847 29 R CB 1.225 31.495 30.300 -0.050 0.000 1.111 29 R HN 0.265 nan 8.270 nan 0.000 0.452 30 K N 0.885 121.260 120.400 -0.043 0.000 2.155 30 K HA 0.140 4.460 4.320 -0.000 0.000 0.237 30 K C 0.795 177.390 176.600 -0.008 0.000 1.040 30 K CA -0.196 56.085 56.287 -0.010 0.000 0.912 30 K CB 0.811 33.309 32.500 -0.004 0.000 1.137 30 K HN 0.583 nan 8.250 nan 0.000 0.498 31 S N -0.142 115.595 115.700 0.061 0.000 2.506 31 S HA 0.270 4.740 4.470 -0.000 0.000 0.245 31 S C 0.173 174.935 174.600 0.269 0.000 1.088 31 S CA -0.600 57.706 58.200 0.177 0.000 1.099 31 S CB -0.593 62.731 63.200 0.206 0.000 0.805 31 S HN 0.281 nan 8.310 nan 0.000 0.461 32 I N 1.566 122.156 120.570 0.033 0.000 2.525 32 I HA 0.636 4.806 4.170 -0.000 0.000 0.301 32 I C -0.542 175.489 176.117 -0.143 0.000 0.992 32 I CA -0.865 60.520 61.300 0.142 0.000 1.162 32 I CB 0.780 38.903 38.000 0.205 0.000 1.332 32 I HN 0.123 nan 8.210 nan 0.000 0.458 33 F N 4.080 124.016 119.950 -0.023 0.000 2.577 33 F HA 0.666 5.193 4.527 -0.000 0.000 0.318 33 F C -0.676 174.953 175.800 -0.284 0.000 1.065 33 F CA -0.963 56.994 58.000 -0.072 0.000 0.929 33 F CB 1.401 40.252 39.000 -0.248 0.000 1.237 33 F HN 0.184 nan 8.300 nan 0.000 0.468 34 Y N -0.870 119.416 120.300 -0.023 0.000 2.581 34 Y HA 0.462 5.011 4.550 -0.000 0.000 0.345 34 Y C -0.951 174.858 175.900 -0.151 0.000 1.036 34 Y CA -1.173 56.865 58.100 -0.104 0.000 1.042 34 Y CB 2.064 40.356 38.460 -0.280 0.000 1.289 34 Y HN 0.622 nan 8.280 nan 0.000 0.471 35 H N 0.926 119.910 119.070 -0.143 0.000 2.708 35 H HA 0.763 5.319 4.556 -0.000 0.000 0.320 35 H C -1.416 173.690 175.328 -0.371 0.000 0.991 35 H CA -0.607 55.252 56.048 -0.316 0.000 1.243 35 H CB 0.812 30.215 29.762 -0.599 0.000 1.446 35 H HN 0.744 nan 8.280 nan 0.000 0.502 36 A N 5.052 127.491 122.820 -0.636 0.000 2.322 36 A HA 0.266 4.586 4.320 -0.000 0.000 0.327 36 A C -0.309 177.089 177.584 -0.311 0.000 1.394 36 A CA -0.673 51.150 52.037 -0.356 0.000 0.921 36 A CB 0.034 18.883 19.000 -0.250 0.000 1.153 36 A HN 0.836 nan 8.150 nan 0.000 0.523 37 E N 2.899 122.997 120.200 -0.170 0.000 2.113 37 E HA 0.392 4.742 4.350 -0.000 0.000 0.273 37 E C 0.100 176.725 176.600 0.043 0.000 0.924 37 E CA -0.439 55.976 56.400 0.025 0.000 0.764 37 E CB 0.843 30.737 29.700 0.322 0.000 1.104 37 E HN 0.620 nan 8.360 nan 0.000 0.406 38 T N 2.254 116.811 114.554 0.006 0.000 2.897 38 T HA 0.221 4.571 4.350 -0.000 0.000 0.294 38 T C 0.210 174.907 174.700 -0.006 0.000 1.004 38 T CA -0.942 61.143 62.100 -0.026 0.000 1.106 38 T CB 1.208 70.008 68.868 -0.113 0.000 0.949 38 T HN 0.352 nan 8.240 nan 0.000 0.520 39 E N 2.019 122.224 120.200 0.008 0.000 2.366 39 E HA 0.143 4.493 4.350 -0.000 0.000 0.266 39 E C 0.644 177.247 176.600 0.005 0.000 1.051 39 E CA -0.441 55.974 56.400 0.025 0.000 0.884 39 E CB 0.637 30.362 29.700 0.041 0.000 1.006 39 E HN 0.820 nan 8.360 nan 0.000 0.417 40 R N 1.887 122.396 120.500 0.014 0.000 2.500 40 R HA -0.004 4.336 4.340 -0.000 0.000 0.281 40 R C -0.435 175.892 176.300 0.045 0.000 0.953 40 R CA 0.360 56.467 56.100 0.011 0.000 1.108 40 R CB -0.289 30.020 30.300 0.015 0.000 0.901 40 R HN 0.301 nan 8.270 nan 0.000 0.410 41 L N 4.696 125.954 121.223 0.057 0.000 2.296 41 L HA 0.502 4.842 4.340 -0.000 0.000 0.286 41 L C -0.258 176.780 176.870 0.280 0.000 1.023 41 L CA -0.929 54.024 54.840 0.188 0.000 0.812 41 L CB 1.134 43.247 42.059 0.090 0.000 1.223 41 L HN 0.532 nan 8.230 nan 0.000 0.421 42 L N 2.475 123.876 121.223 0.297 0.000 2.341 42 L HA 0.878 5.218 4.340 -0.000 0.000 0.267 42 L C -0.354 176.674 176.870 0.262 0.000 1.009 42 L CA -0.571 54.412 54.840 0.239 0.000 0.819 42 L CB 2.437 44.571 42.059 0.124 0.000 1.323 42 L HN 0.673 nan 8.230 nan 0.000 0.425 43 T N -0.161 114.520 114.554 0.211 0.000 3.012 43 T HA 0.720 5.070 4.350 -0.000 0.000 0.330 43 T C -0.765 174.000 174.700 0.110 0.000 1.321 43 T CA -0.698 61.480 62.100 0.130 0.000 1.067 43 T CB 1.950 70.897 68.868 0.132 0.000 1.235 43 T HN 0.684 nan 8.240 nan 0.000 0.479 44 I N -1.256 119.355 120.570 0.068 0.000 3.095 44 I HA 0.986 5.156 4.170 -0.000 0.000 0.310 44 I C -0.163 175.987 176.117 0.056 0.000 1.196 44 I CA -1.035 60.309 61.300 0.073 0.000 0.985 44 I CB 1.911 39.943 38.000 0.052 0.000 1.250 44 I HN 1.249 nan 8.210 nan 0.000 0.446 45 G N 1.346 110.185 108.800 0.065 0.000 2.343 45 G HA2 0.177 4.137 3.960 -0.000 0.000 0.289 45 G HA3 0.177 4.137 3.960 -0.000 0.000 0.289 45 G C -2.154 172.765 174.900 0.032 0.000 1.295 45 G CA -0.921 44.204 45.100 0.041 0.000 0.869 45 G HN 1.123 nan 8.290 nan 0.000 0.522 46 H N 2.041 121.061 119.070 -0.084 0.000 2.723 46 H HA 0.499 5.055 4.556 -0.000 0.000 0.294 46 H C -0.989 174.229 175.328 -0.183 0.000 1.079 46 H CA -1.175 54.786 56.048 -0.146 0.000 1.411 46 H CB 1.891 31.534 29.762 -0.198 0.000 1.439 46 H HN 0.185 nan 8.280 nan 0.000 0.474 47 P HA -0.208 nan 4.420 nan 0.000 0.216 47 P C 0.782 177.838 177.300 -0.407 0.000 1.153 47 P CA 1.392 64.171 63.100 -0.534 0.000 0.848 47 P CB 0.164 31.384 31.700 -0.800 0.000 0.787 48 Y N 0.022 120.027 120.300 -0.491 0.000 2.145 48 Y HA -0.111 4.439 4.550 0.000 0.000 0.286 48 Y C 1.314 177.339 175.900 0.207 0.000 1.145 48 Y CA 1.311 59.362 58.100 -0.082 0.000 1.148 48 Y CB -0.696 37.798 38.460 0.056 0.000 0.981 48 Y HN 0.081 nan 8.280 nan 0.000 0.507 49 Y N -4.269 116.299 120.300 0.447 0.000 2.624 49 Y HA 0.516 5.066 4.550 -0.000 0.000 0.334 49 Y C -3.309 172.718 175.900 0.211 0.000 1.155 49 Y CA -3.757 54.493 58.100 0.250 0.000 1.046 49 Y CB 0.422 38.993 38.460 0.185 0.000 1.316 49 Y HN -0.375 nan 8.280 nan 0.000 0.457 50 P HA 0.084 nan 4.420 nan 0.000 0.267 50 P C -0.422 176.970 177.300 0.152 0.000 1.209 50 P CA 0.245 63.431 63.100 0.144 0.000 0.763 50 P CB 1.715 33.485 31.700 0.117 0.000 0.816 51 V N 2.873 122.808 119.914 0.035 0.000 2.973 51 V HA 0.489 4.609 4.120 -0.000 0.000 0.314 51 V C 0.678 176.779 176.094 0.012 0.000 1.066 51 V CA -0.238 62.063 62.300 0.002 0.000 1.021 51 V CB 1.657 33.412 31.823 -0.114 0.000 1.076 51 V HN 0.638 nan 8.190 nan 0.000 0.462 52 S N 2.241 117.946 115.700 0.008 0.000 2.737 52 S HA 0.563 5.033 4.470 -0.000 0.000 0.269 52 S C -0.907 173.690 174.600 -0.005 0.000 1.150 52 S CA -0.577 57.626 58.200 0.004 0.000 1.077 52 S CB 0.460 63.670 63.200 0.017 0.000 1.075 52 S HN 0.658 nan 8.310 nan 0.000 0.476 53 I N 2.459 123.020 120.570 -0.015 0.000 2.362 53 I HA 0.898 5.068 4.170 -0.000 0.000 0.289 53 I C 0.815 176.928 176.117 -0.007 0.000 0.994 53 I CA 0.030 61.322 61.300 -0.014 0.000 1.158 53 I CB 0.951 38.933 38.000 -0.030 0.000 1.315 53 I HN 0.806 nan 8.210 nan 0.000 0.451 54 G N 5.032 113.832 108.800 -0.000 0.000 2.561 54 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.289 54 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.289 54 G C 0.495 175.395 174.900 0.001 0.000 1.169 54 G CA 0.544 45.645 45.100 0.001 0.000 0.980 54 G HN 1.631 nan 8.290 nan 0.000 0.550 55 A N -0.042 122.777 122.820 -0.000 0.000 2.564 55 A HA 0.647 4.967 4.320 -0.000 0.000 0.279 55 A C 0.700 178.283 177.584 -0.002 0.000 1.232 55 A CA 1.032 53.069 52.037 -0.001 0.000 0.950 55 A CB 0.215 19.215 19.000 -0.000 0.000 1.138 55 A HN 0.577 nan 8.150 nan 0.000 0.526 56 K N -0.305 120.093 120.400 -0.004 0.000 2.313 56 K HA 0.647 4.967 4.320 -0.000 0.000 0.235 56 K C 0.074 176.670 176.600 -0.007 0.000 1.035 56 K CA -0.350 55.933 56.287 -0.006 0.000 0.868 56 K CB 1.550 34.045 32.500 -0.009 0.000 1.232 56 K HN 0.256 nan 8.250 nan 0.000 0.459 57 T N -3.148 111.401 114.554 -0.008 0.000 2.841 57 T HA 0.650 5.000 4.350 -0.000 0.000 0.276 57 T C -0.674 174.018 174.700 -0.013 0.000 1.003 57 T CA -0.765 61.331 62.100 -0.006 0.000 0.995 57 T CB 1.117 69.984 68.868 -0.001 0.000 1.260 57 T HN 0.173 nan 8.240 nan 0.000 0.581 58 V N 2.300 122.208 119.914 -0.009 0.000 2.568 58 V HA 0.377 4.497 4.120 -0.000 0.000 0.276 58 V C -2.585 173.510 176.094 0.001 0.000 1.002 58 V CA -1.607 60.686 62.300 -0.012 0.000 0.879 58 V CB 1.162 32.971 31.823 -0.024 0.000 1.040 58 V HN 0.903 nan 8.190 nan 0.000 0.457 59 P HA -0.022 nan 4.420 nan 0.000 0.261 59 P C -0.347 176.958 177.300 0.008 0.000 1.165 59 P CA -0.039 63.059 63.100 -0.004 0.000 0.759 59 P CB 0.564 32.245 31.700 -0.031 0.000 0.772 60 K N 2.860 123.272 120.400 0.021 0.000 2.167 60 K HA 0.267 4.587 4.320 -0.000 0.000 0.275 60 K C -0.737 175.843 176.600 -0.033 0.000 1.103 60 K CA -0.363 55.933 56.287 0.015 0.000 0.963 60 K CB -0.364 32.178 32.500 0.070 0.000 1.243 60 K HN 0.082 nan 8.250 nan 0.000 0.407 61 V N 3.605 123.486 119.914 -0.056 0.000 2.339 61 V HA 0.166 4.286 4.120 -0.000 0.000 0.261 61 V C 0.124 176.094 176.094 -0.207 0.000 1.058 61 V CA -0.398 61.870 62.300 -0.054 0.000 0.897 61 V CB 0.430 32.275 31.823 0.037 0.000 1.052 61 V HN 0.886 nan 8.190 nan 0.000 0.480 62 S N 4.091 119.651 115.700 -0.234 0.000 2.745 62 S HA 0.726 5.196 4.470 -0.000 0.000 0.292 62 S C 1.097 175.502 174.600 -0.325 0.000 1.133 62 S CA 0.130 58.077 58.200 -0.422 0.000 0.998 62 S CB 1.926 64.936 63.200 -0.317 0.000 1.087 62 S HN 0.803 nan 8.310 nan 0.000 0.551 63 A N 1.294 123.896 122.820 -0.363 0.000 2.308 63 A HA 0.348 4.668 4.320 -0.000 0.000 0.217 63 A C 0.499 178.017 177.584 -0.111 0.000 1.216 63 A CA -0.189 51.778 52.037 -0.118 0.000 0.864 63 A CB -0.411 18.570 19.000 -0.032 0.000 0.902 63 A HN 0.794 nan 8.150 nan 0.000 0.499 64 N N 1.358 119.962 118.700 -0.160 0.000 2.818 64 N HA 0.209 4.949 4.740 -0.000 0.000 0.301 64 N C -1.317 174.088 175.510 -0.174 0.000 1.821 64 N CA 0.003 52.953 53.050 -0.167 0.000 0.930 64 N CB 0.660 39.061 38.487 -0.144 0.000 1.263 64 N HN 0.485 nan 8.380 nan 0.000 0.487 65 Q N 0.746 120.439 119.800 -0.178 0.000 2.284 65 Q HA 0.237 4.577 4.340 -0.000 0.000 0.269 65 Q C -1.272 174.640 176.000 -0.146 0.000 1.026 65 Q CA -0.691 55.045 55.803 -0.112 0.000 0.831 65 Q CB 1.778 30.506 28.738 -0.018 0.000 1.322 65 Q HN 0.310 nan 8.270 nan 0.000 0.419 66 Y N 1.733 121.997 120.300 -0.061 0.000 2.730 66 Y HA 0.049 4.599 4.550 -0.000 0.000 0.354 66 Y C 0.498 176.295 175.900 -0.172 0.000 1.139 66 Y CA -0.397 57.638 58.100 -0.109 0.000 1.516 66 Y CB 0.199 38.581 38.460 -0.129 0.000 1.204 66 Y HN 0.163 nan 8.280 nan 0.000 0.520 67 R N 2.846 123.245 120.500 -0.168 0.000 2.404 67 R HA 0.136 4.476 4.340 -0.000 0.000 0.315 67 R C -0.836 175.063 176.300 -0.668 0.000 1.032 67 R CA -0.273 55.575 56.100 -0.419 0.000 0.992 67 R CB 0.180 30.002 30.300 -0.795 0.000 0.959 67 R HN 0.361 nan 8.270 nan 0.000 0.428 68 V N 6.534 126.178 119.914 -0.450 0.000 2.313 68 V HA 0.325 4.445 4.120 -0.000 0.000 0.278 68 V C -0.067 175.812 176.094 -0.359 0.000 1.017 68 V CA -0.560 61.476 62.300 -0.440 0.000 0.823 68 V CB 0.501 32.162 31.823 -0.270 0.000 1.010 68 V HN 0.495 nan 8.190 nan 0.000 0.443 69 F N 3.547 123.400 119.950 -0.162 0.000 2.384 69 F HA 0.469 4.996 4.527 -0.000 0.000 0.338 69 F C 0.576 176.176 175.800 -0.333 0.000 1.103 69 F CA -0.535 57.352 58.000 -0.187 0.000 1.157 69 F CB 1.101 39.940 39.000 -0.269 0.000 1.167 69 F HN 0.267 nan 8.300 nan 0.000 0.529 70 K N 3.873 124.244 120.400 -0.048 0.000 2.334 70 K HA 0.449 4.769 4.320 -0.000 0.000 0.265 70 K C -1.370 175.103 176.600 -0.212 0.000 1.039 70 K CA -0.715 55.350 56.287 -0.371 0.000 0.920 70 K CB 0.538 32.959 32.500 -0.131 0.000 1.160 70 K HN 0.483 nan 8.250 nan 0.000 0.451 71 I N 4.208 124.608 120.570 -0.285 0.000 2.281 71 I HA 0.113 4.283 4.170 -0.000 0.000 0.293 71 I C 0.267 176.239 176.117 -0.242 0.000 1.085 71 I CA 0.009 61.150 61.300 -0.265 0.000 1.257 71 I CB 1.063 38.815 38.000 -0.412 0.000 1.430 71 I HN 0.547 nan 8.210 nan 0.000 0.489 72 Q N 6.025 125.730 119.800 -0.157 0.000 2.279 72 Q HA 0.503 4.843 4.340 -0.000 0.000 0.256 72 Q C -0.851 175.101 176.000 -0.079 0.000 0.937 72 Q CA -0.444 55.300 55.803 -0.098 0.000 0.933 72 Q CB 0.945 29.654 28.738 -0.047 0.000 1.189 72 Q HN 0.592 nan 8.270 nan 0.000 0.417 73 L N 4.994 126.198 121.223 -0.032 0.000 2.431 73 L HA 0.539 4.879 4.340 -0.000 0.000 0.260 73 L C -2.085 174.867 176.870 0.136 0.000 1.098 73 L CA -2.393 52.463 54.840 0.027 0.000 0.800 73 L CB 0.904 43.034 42.059 0.118 0.000 1.210 73 L HN 0.611 nan 8.230 nan 0.000 0.465 74 P HA 0.096 nan 4.420 nan 0.000 0.293 74 P C -1.163 176.366 177.300 0.382 0.000 1.300 74 P CA -0.513 62.771 63.100 0.306 0.000 0.792 74 P CB 0.646 32.582 31.700 0.393 0.000 0.925 75 D N 5.888 126.435 120.400 0.245 0.000 2.472 75 D HA -0.034 4.606 4.640 -0.000 0.000 0.248 75 D C -1.212 175.156 176.300 0.113 0.000 1.174 75 D CA -1.227 52.867 54.000 0.156 0.000 0.883 75 D CB 0.917 41.795 40.800 0.130 0.000 1.149 75 D HN 0.194 nan 8.370 nan 0.000 0.488 76 P HA -0.116 nan 4.420 nan 0.000 0.217 76 P C 0.937 178.087 177.300 -0.250 0.000 1.151 76 P CA 0.950 63.654 63.100 -0.661 0.000 0.828 76 P CB 0.147 31.096 31.700 -1.252 0.000 0.788 77 N N -0.765 117.890 118.700 -0.075 0.000 2.571 77 N HA -0.082 4.658 4.740 -0.000 0.000 0.189 77 N C 1.335 176.914 175.510 0.115 0.000 1.154 77 N CA 0.030 53.103 53.050 0.037 0.000 0.907 77 N CB -0.034 38.495 38.487 0.070 0.000 0.977 77 N HN 0.176 nan 8.380 nan 0.000 0.449 78 Q N -0.030 119.864 119.800 0.156 0.000 2.182 78 Q HA 0.151 4.491 4.340 -0.000 0.000 0.305 78 Q C -0.886 175.251 176.000 0.228 0.000 0.880 78 Q CA -0.382 55.519 55.803 0.163 0.000 1.131 78 Q CB 0.286 29.102 28.738 0.130 0.000 1.237 78 Q HN 0.104 nan 8.270 nan 0.000 0.447 79 F N 0.171 120.118 119.950 -0.005 0.000 2.266 79 F HA 0.642 5.169 4.527 -0.000 0.000 0.306 79 F C 0.417 176.223 175.800 0.010 0.000 1.016 79 F CA -0.737 57.267 58.000 0.007 0.000 1.127 79 F CB 0.583 39.579 39.000 -0.006 0.000 1.735 79 F HN 0.054 nan 8.300 nan 0.000 0.540 80 A N 0.974 123.919 122.820 0.210 0.000 2.304 80 A HA 0.707 5.027 4.320 -0.000 0.000 0.323 80 A C -1.496 176.178 177.584 0.149 0.000 1.195 80 A CA -0.484 51.618 52.037 0.107 0.000 0.826 80 A CB 0.176 19.199 19.000 0.038 0.000 1.184 80 A HN 0.576 nan 8.150 nan 0.000 0.496 81 L N 3.700 124.964 121.223 0.069 0.000 2.401 81 L HA 0.354 4.694 4.340 -0.000 0.000 0.263 81 L C -2.026 174.859 176.870 0.024 0.000 1.004 81 L CA -1.452 53.409 54.840 0.036 0.000 0.881 81 L CB 1.804 43.841 42.059 -0.036 0.000 1.219 81 L HN 0.508 nan 8.230 nan 0.000 0.441 82 P HA -0.017 nan 4.420 nan 0.000 0.233 82 P C -0.555 176.756 177.300 0.018 0.000 1.167 82 P CA 0.750 63.869 63.100 0.030 0.000 0.770 82 P CB 0.114 31.840 31.700 0.044 0.000 0.837 83 D N -2.590 117.818 120.400 0.013 0.000 2.497 83 D HA 0.267 4.907 4.640 -0.000 0.000 0.243 83 D C 0.904 177.197 176.300 -0.012 0.000 1.039 83 D CA -0.852 53.151 54.000 0.005 0.000 1.052 83 D CB 0.911 41.719 40.800 0.014 0.000 1.344 83 D HN -0.351 nan 8.370 nan 0.000 0.553 84 R N -0.542 119.952 120.500 -0.010 0.000 2.210 84 R HA 0.086 4.426 4.340 -0.000 0.000 0.203 84 R C 1.455 177.744 176.300 -0.019 0.000 1.010 84 R CA 0.526 56.615 56.100 -0.018 0.000 1.008 84 R CB -0.673 29.620 30.300 -0.010 0.000 0.923 84 R HN 0.547 nan 8.270 nan 0.000 0.469 85 T N 1.131 115.681 114.554 -0.007 0.000 2.881 85 T HA -0.020 4.330 4.350 -0.000 0.000 0.270 85 T C 1.092 175.791 174.700 -0.002 0.000 1.068 85 T CA 0.480 62.582 62.100 0.002 0.000 1.131 85 T CB -0.047 68.830 68.868 0.015 0.000 0.871 85 T HN -0.103 nan 8.240 nan 0.000 0.479 86 V N 3.626 123.523 119.914 -0.028 0.000 2.999 86 V HA 0.005 4.125 4.120 -0.000 0.000 0.307 86 V C 0.967 176.991 176.094 -0.117 0.000 1.084 86 V CA -0.838 61.421 62.300 -0.070 0.000 1.155 86 V CB 0.097 31.840 31.823 -0.132 0.000 0.975 86 V HN 0.630 nan 8.190 nan 0.000 0.490 87 H N 3.104 122.156 119.070 -0.031 0.000 3.038 87 H HA -0.006 4.550 4.556 -0.000 0.000 0.338 87 H C 0.303 175.608 175.328 -0.038 0.000 1.041 87 H CA -0.013 56.010 56.048 -0.042 0.000 1.394 87 H CB -0.017 29.703 29.762 -0.069 0.000 1.357 87 H HN 0.793 nan 8.280 nan 0.000 0.600 88 N N 3.560 122.285 118.700 0.042 0.000 2.395 88 N HA -0.043 4.697 4.740 -0.000 0.000 0.246 88 N C -1.478 174.055 175.510 0.038 0.000 1.246 88 N CA -1.299 51.752 53.050 0.002 0.000 0.879 88 N CB 0.803 39.297 38.487 0.012 0.000 1.098 88 N HN 0.365 nan 8.380 nan 0.000 0.444 89 P HA -0.070 nan 4.420 nan 0.000 0.216 89 P C 0.315 177.636 177.300 0.035 0.000 1.150 89 P CA 1.296 64.405 63.100 0.015 0.000 0.837 89 P CB 0.282 31.976 31.700 -0.009 0.000 0.786 90 S N -1.664 114.045 115.700 0.015 0.000 2.511 90 S HA 0.134 4.604 4.470 -0.000 0.000 0.214 90 S C 1.490 176.081 174.600 -0.016 0.000 0.997 90 S CA 0.125 58.323 58.200 -0.002 0.000 0.908 90 S CB -0.066 63.130 63.200 -0.006 0.000 0.803 90 S HN 0.202 nan 8.310 nan 0.000 0.504 91 K N 1.153 121.550 120.400 -0.005 0.000 2.044 91 K HA 0.119 4.439 4.320 -0.000 0.000 0.204 91 K C 0.432 176.995 176.600 -0.062 0.000 1.049 91 K CA 0.890 57.163 56.287 -0.023 0.000 0.945 91 K CB 0.176 32.672 32.500 -0.006 0.000 0.724 91 K HN 0.376 nan 8.250 nan 0.000 0.440 92 E N -0.234 119.929 120.200 -0.061 0.000 2.416 92 E HA 0.366 4.716 4.350 -0.000 0.000 0.273 92 E C -0.859 175.504 176.600 -0.397 0.000 0.935 92 E CA -0.967 55.314 56.400 -0.198 0.000 0.784 92 E CB 1.934 31.534 29.700 -0.167 0.000 1.301 92 E HN -0.113 nan 8.360 nan 0.000 0.454 93 R N 0.871 120.989 120.500 -0.637 0.000 2.744 93 R HA 0.563 4.903 4.340 -0.000 0.000 0.279 93 R C -0.923 174.924 176.300 -0.756 0.000 0.977 93 R CA -0.753 54.889 56.100 -0.764 0.000 0.906 93 R CB 1.223 30.957 30.300 -0.943 0.000 1.197 93 R HN 0.461 nan 8.270 nan 0.000 0.463 94 L N 1.524 122.380 121.223 -0.612 0.000 2.334 94 L HA 0.756 5.096 4.340 -0.000 0.000 0.272 94 L C 0.500 177.200 176.870 -0.285 0.000 1.020 94 L CA -1.007 53.573 54.840 -0.433 0.000 0.812 94 L CB 1.745 43.587 42.059 -0.362 0.000 1.264 94 L HN 0.467 nan 8.230 nan 0.000 0.439 95 V N -2.608 117.116 119.914 -0.317 0.000 3.065 95 V HA 0.564 4.684 4.120 -0.000 0.000 0.312 95 V C -1.739 174.081 176.094 -0.458 0.000 1.412 95 V CA -1.052 61.094 62.300 -0.255 0.000 1.039 95 V CB 1.701 33.598 31.823 0.123 0.000 1.077 95 V HN 0.773 nan 8.190 nan 0.000 0.473 96 W N -0.470 120.777 121.300 -0.089 0.000 2.706 96 W HA 0.872 5.532 4.660 -0.000 0.000 0.346 96 W C -0.290 176.123 176.519 -0.177 0.000 1.071 96 W CA -0.424 56.828 57.345 -0.155 0.000 1.206 96 W CB 2.351 31.723 29.460 -0.145 0.000 1.413 96 W HN 0.965 nan 8.180 nan 0.000 0.542 97 A N 1.927 124.842 122.820 0.158 0.000 2.402 97 A HA 0.612 4.932 4.320 -0.000 0.000 0.291 97 A C -0.846 176.716 177.584 -0.036 0.000 1.051 97 A CA -0.732 51.280 52.037 -0.043 0.000 0.716 97 A CB 0.416 19.350 19.000 -0.111 0.000 1.223 97 A HN 0.577 nan 8.150 nan 0.000 0.425 98 V N 1.424 121.314 119.914 -0.040 0.000 2.686 98 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 98 V C 0.697 176.798 176.094 0.011 0.000 1.055 98 V CA 0.025 62.354 62.300 0.048 0.000 1.050 98 V CB 0.486 32.435 31.823 0.211 0.000 0.984 98 V HN 0.799 nan 8.190 nan 0.000 0.482 99 I N 1.985 122.606 120.570 0.084 0.000 4.197 99 I HA 0.473 4.643 4.170 -0.000 0.000 0.307 99 I C 1.178 177.419 176.117 0.206 0.000 1.236 99 I CA 0.761 62.120 61.300 0.098 0.000 1.321 99 I CB 0.661 38.790 38.000 0.215 0.000 1.309 99 I HN 0.820 nan 8.210 nan 0.000 0.450 100 G N 1.025 109.973 108.800 0.248 0.000 2.638 100 G HA2 0.658 4.618 3.960 -0.000 0.000 0.302 100 G HA3 0.658 4.618 3.960 -0.000 0.000 0.302 100 G C -1.545 173.306 174.900 -0.082 0.000 1.365 100 G CA -0.290 44.872 45.100 0.103 0.000 0.987 100 G HN -0.184 nan 8.290 nan 0.000 0.495 101 V N 1.147 120.918 119.914 -0.238 0.000 2.760 101 V HA 0.634 4.754 4.120 -0.000 0.000 0.309 101 V C -0.580 175.328 176.094 -0.310 0.000 1.077 101 V CA -0.778 61.329 62.300 -0.321 0.000 0.910 101 V CB 2.008 33.789 31.823 -0.070 0.000 1.008 101 V HN 0.769 nan 8.190 nan 0.000 0.424 102 Q N 2.929 122.512 119.800 -0.362 0.000 2.444 102 Q HA 0.434 4.774 4.340 -0.000 0.000 0.251 102 Q C -1.863 174.048 176.000 -0.148 0.000 0.939 102 Q CA -0.264 55.392 55.803 -0.245 0.000 0.740 102 Q CB 2.220 30.803 28.738 -0.258 0.000 1.308 102 Q HN 0.646 nan 8.270 nan 0.000 0.461 103 V N 2.432 122.357 119.914 0.017 0.000 2.455 103 V HA 0.243 4.363 4.120 -0.000 0.000 0.273 103 V C 0.245 176.441 176.094 0.170 0.000 1.045 103 V CA 0.026 62.405 62.300 0.133 0.000 0.976 103 V CB 1.328 33.365 31.823 0.357 0.000 0.993 103 V HN 0.614 nan 8.190 nan 0.000 0.475 104 S N 5.835 121.574 115.700 0.064 0.000 2.437 104 S HA 0.533 5.003 4.470 -0.000 0.000 0.305 104 S C -0.219 174.351 174.600 -0.050 0.000 1.109 104 S CA -0.846 57.368 58.200 0.023 0.000 1.099 104 S CB 0.455 63.651 63.200 -0.006 0.000 1.004 104 S HN 0.691 nan 8.310 nan 0.000 0.475 105 R N 3.159 123.581 120.500 -0.130 0.000 2.275 105 R HA 0.352 4.692 4.340 -0.000 0.000 0.326 105 R C 0.109 176.285 176.300 -0.207 0.000 0.973 105 R CA -0.442 55.487 56.100 -0.285 0.000 0.854 105 R CB 1.376 31.397 30.300 -0.464 0.000 1.156 105 R HN 0.677 nan 8.270 nan 0.000 0.487 106 G N 2.927 111.605 108.800 -0.204 0.000 2.607 106 G HA2 0.325 4.285 3.960 -0.000 0.000 0.332 106 G HA3 0.325 4.285 3.960 -0.000 0.000 0.332 106 G C -0.346 174.466 174.900 -0.147 0.000 1.046 106 G CA -0.075 44.943 45.100 -0.138 0.000 1.099 106 G HN 0.305 nan 8.290 nan 0.000 0.451 107 Q N 0.692 120.414 119.800 -0.130 0.000 2.702 107 Q HA 0.277 4.617 4.340 -0.000 0.000 0.289 107 Q C -2.864 173.083 176.000 -0.088 0.000 0.923 107 Q CA -1.115 54.615 55.803 -0.121 0.000 0.787 107 Q CB 2.011 30.651 28.738 -0.164 0.000 1.476 107 Q HN 0.330 nan 8.270 nan 0.000 0.402 108 P HA 0.250 nan 4.420 nan 0.000 0.276 108 P C -0.373 176.901 177.300 -0.042 0.000 1.235 108 P CA -0.641 62.431 63.100 -0.047 0.000 0.772 108 P CB 0.355 32.032 31.700 -0.038 0.000 0.871 109 L N 2.732 123.940 121.223 -0.025 0.000 2.482 109 L HA 0.534 4.874 4.340 -0.000 0.000 0.273 109 L C 0.710 177.578 176.870 -0.003 0.000 1.228 109 L CA 1.428 56.261 54.840 -0.011 0.000 0.827 109 L CB -0.314 41.747 42.059 0.003 0.000 1.099 109 L HN 0.731 nan 8.230 nan 0.000 0.494 110 G N 1.316 110.121 108.800 0.008 0.000 2.313 110 G HA2 0.470 4.430 3.960 -0.000 0.000 0.296 110 G HA3 0.470 4.430 3.960 -0.000 0.000 0.296 110 G C -1.093 173.825 174.900 0.030 0.000 1.356 110 G CA -0.410 44.701 45.100 0.019 0.000 0.833 110 G HN 0.913 nan 8.290 nan 0.000 0.552 111 G N -0.850 107.973 108.800 0.039 0.000 2.410 111 G HA2 0.588 4.548 3.960 -0.000 0.000 0.330 111 G HA3 0.588 4.548 3.960 -0.000 0.000 0.330 111 G C -0.317 174.611 174.900 0.048 0.000 1.142 111 G CA -0.125 45.002 45.100 0.046 0.000 0.902 111 G HN 0.650 nan 8.290 nan 0.000 0.491 112 T N 0.691 115.270 114.554 0.042 0.000 2.799 112 T HA 0.503 4.853 4.350 -0.000 0.000 0.286 112 T C 0.029 174.747 174.700 0.030 0.000 0.973 112 T CA -0.160 61.958 62.100 0.031 0.000 1.035 112 T CB 1.467 70.337 68.868 0.003 0.000 0.932 112 T HN 0.284 nan 8.240 nan 0.000 0.469 113 V N 2.309 122.245 119.914 0.037 0.000 2.960 113 V HA 0.877 4.997 4.120 -0.000 0.000 0.315 113 V C 0.151 176.271 176.094 0.044 0.000 1.087 113 V CA -0.705 61.631 62.300 0.059 0.000 0.982 113 V CB 2.292 34.174 31.823 0.098 0.000 1.039 113 V HN 0.947 nan 8.190 nan 0.000 0.437 114 T N 1.017 115.623 114.554 0.086 0.000 2.932 114 T HA 0.771 5.121 4.350 -0.000 0.000 0.318 114 T C -0.320 174.509 174.700 0.216 0.000 1.265 114 T CA 0.378 62.558 62.100 0.133 0.000 1.036 114 T CB 1.690 70.582 68.868 0.041 0.000 1.209 114 T HN 1.192 nan 8.240 nan 0.000 0.484 115 G N 1.743 110.746 108.800 0.339 0.000 2.976 115 G HA2 0.666 4.626 3.960 -0.000 0.000 0.276 115 G HA3 0.666 4.626 3.960 -0.000 0.000 0.276 115 G C -1.535 173.572 174.900 0.345 0.000 1.207 115 G CA -0.359 44.897 45.100 0.260 0.000 0.803 115 G HN 0.947 nan 8.290 nan 0.000 0.572 116 H N -0.187 118.977 119.070 0.156 0.000 3.121 116 H HA 0.239 4.795 4.556 -0.000 0.000 0.337 116 H C -2.122 173.283 175.328 0.129 0.000 1.198 116 H CA -0.695 55.457 56.048 0.174 0.000 1.274 116 H CB 2.741 32.675 29.762 0.288 0.000 1.954 116 H HN 0.290 nan 8.280 nan 0.000 0.531 117 P HA -0.117 nan 4.420 nan 0.000 0.213 117 P C 0.486 177.883 177.300 0.162 0.000 1.170 117 P CA 1.627 64.677 63.100 -0.083 0.000 0.902 117 P CB 0.106 31.677 31.700 -0.216 0.000 0.789 118 T N -3.512 111.280 114.554 0.398 0.000 3.064 118 T HA 0.470 4.820 4.350 -0.000 0.000 0.367 118 T C -0.631 174.288 174.700 0.365 0.000 1.202 118 T CA -0.895 61.421 62.100 0.360 0.000 1.133 118 T CB -0.465 68.519 68.868 0.193 0.000 1.074 118 T HN -0.191 nan 8.240 nan 0.000 0.519 119 F N 3.021 123.038 119.950 0.111 0.000 2.368 119 F HA 0.596 5.123 4.527 -0.000 0.000 0.315 119 F C 0.543 176.302 175.800 -0.069 0.000 1.145 119 F CA -1.011 56.947 58.000 -0.070 0.000 1.095 119 F CB 1.205 40.197 39.000 -0.012 0.000 1.286 119 F HN 0.608 nan 8.300 nan 0.000 0.530 120 N N 2.304 120.558 118.700 -0.742 0.000 2.817 120 N HA 0.496 5.236 4.740 -0.000 0.000 0.234 120 N C -1.882 173.513 175.510 -0.193 0.000 1.066 120 N CA -0.172 52.630 53.050 -0.415 0.000 0.926 120 N CB 0.462 38.671 38.487 -0.464 0.000 1.176 120 N HN 0.684 nan 8.380 nan 0.000 0.506 121 A N 3.758 126.582 122.820 0.006 0.000 2.457 121 A HA 0.373 4.693 4.320 -0.000 0.000 0.283 121 A C 0.690 178.258 177.584 -0.027 0.000 1.166 121 A CA -0.595 51.486 52.037 0.074 0.000 0.740 121 A CB 0.335 19.334 19.000 -0.003 0.000 1.181 121 A HN 0.580 nan 8.150 nan 0.000 0.446 122 L N 1.586 122.809 121.223 -0.001 0.000 2.056 122 L HA 0.114 4.454 4.340 -0.000 0.000 0.207 122 L C 0.275 177.131 176.870 -0.023 0.000 1.078 122 L CA 1.341 56.170 54.840 -0.019 0.000 0.749 122 L CB -0.310 41.742 42.059 -0.013 0.000 0.901 122 L HN 0.612 nan 8.230 nan 0.000 0.433 123 L N -1.887 119.338 121.223 0.003 0.000 2.838 123 L HA 0.312 4.652 4.340 -0.000 0.000 0.266 123 L C -1.848 175.070 176.870 0.081 0.000 1.040 123 L CA -0.988 53.863 54.840 0.018 0.000 0.906 123 L CB 2.061 44.139 42.059 0.031 0.000 1.501 123 L HN -0.019 nan 8.230 nan 0.000 0.407 124 D N 0.001 120.458 120.400 0.095 0.000 2.758 124 D HA 0.509 5.149 4.640 -0.000 0.000 0.279 124 D C -0.417 175.952 176.300 0.115 0.000 1.111 124 D CA -0.636 53.470 54.000 0.178 0.000 1.109 124 D CB 1.579 42.519 40.800 0.234 0.000 1.428 124 D HN 0.553 nan 8.370 nan 0.000 0.586 125 A N -0.257 122.629 122.820 0.109 0.000 3.063 125 A HA 0.390 4.710 4.320 -0.000 0.000 0.263 125 A C -0.075 177.542 177.584 0.056 0.000 1.736 125 A CA -0.089 51.980 52.037 0.053 0.000 1.408 125 A CB -1.074 17.941 19.000 0.025 0.000 1.108 125 A HN 0.406 nan 8.150 nan 0.000 0.621 126 E N 0.193 120.423 120.200 0.051 0.000 2.222 126 E HA 0.445 4.795 4.350 -0.000 0.000 0.267 126 E C 0.130 176.748 176.600 0.030 0.000 0.884 126 E CA -0.602 55.825 56.400 0.044 0.000 0.764 126 E CB 0.926 30.654 29.700 0.047 0.000 1.169 126 E HN 0.251 nan 8.360 nan 0.000 0.413 127 N N 2.453 121.169 118.700 0.026 0.000 2.405 127 N HA 0.027 4.767 4.740 -0.000 0.000 0.175 127 N C 0.607 176.129 175.510 0.019 0.000 1.051 127 N CA 0.570 53.632 53.050 0.020 0.000 0.899 127 N CB 0.519 39.016 38.487 0.017 0.000 1.000 127 N HN 0.287 nan 8.380 nan 0.000 0.451 128 V N 1.584 121.510 119.914 0.020 0.000 3.542 128 V HA 0.084 4.204 4.120 -0.000 0.000 0.296 128 V C 0.078 176.182 176.094 0.017 0.000 1.364 128 V CA -0.329 61.982 62.300 0.018 0.000 1.118 128 V CB -1.054 30.779 31.823 0.018 0.000 0.972 128 V HN 0.341 nan 8.190 nan 0.000 0.430 129 N N 1.885 120.596 118.700 0.018 0.000 2.518 129 N HA 0.054 4.794 4.740 -0.000 0.000 0.266 129 N C 0.216 175.734 175.510 0.013 0.000 1.196 129 N CA -0.343 52.717 53.050 0.015 0.000 0.947 129 N CB 0.715 39.212 38.487 0.017 0.000 1.098 129 N HN 0.346 nan 8.380 nan 0.000 0.450 130 R N 0.897 121.403 120.500 0.010 0.000 2.873 130 R HA -0.048 4.292 4.340 -0.000 0.000 0.267 130 R C -0.094 176.212 176.300 0.009 0.000 1.009 130 R CA 0.105 56.211 56.100 0.009 0.000 1.152 130 R CB 0.461 30.765 30.300 0.006 0.000 1.047 130 R HN 0.577 nan 8.270 nan 0.000 0.470 131 K N 1.169 121.575 120.400 0.010 0.000 2.382 131 K HA 0.060 4.380 4.320 -0.000 0.000 0.275 131 K C -0.427 176.177 176.600 0.007 0.000 1.009 131 K CA -0.375 55.919 56.287 0.010 0.000 0.970 131 K CB 0.850 33.357 32.500 0.011 0.000 0.934 131 K HN 0.295 nan 8.250 nan 0.000 0.479 132 V N 3.790 123.708 119.914 0.007 0.000 2.452 132 V HA -0.074 4.046 4.120 -0.000 0.000 0.286 132 V C 0.419 176.512 176.094 -0.002 0.000 0.995 132 V CA 0.425 62.726 62.300 0.002 0.000 1.116 132 V CB -0.313 31.512 31.823 0.003 0.000 0.954 132 V HN 0.733 nan 8.190 nan 0.000 0.473 133 T N 4.566 119.117 114.554 -0.005 0.000 2.919 133 T HA 0.139 4.489 4.350 -0.000 0.000 0.302 133 T C 0.721 175.414 174.700 -0.011 0.000 1.031 133 T CA -0.312 61.783 62.100 -0.007 0.000 1.127 133 T CB 0.469 69.332 68.868 -0.008 0.000 0.952 133 T HN 0.787 nan 8.240 nan 0.000 0.540 134 T N 3.997 118.544 114.554 -0.012 0.000 2.939 134 T HA -0.012 4.338 4.350 -0.000 0.000 0.319 134 T C 0.714 175.403 174.700 -0.018 0.000 1.082 134 T CA -0.029 62.062 62.100 -0.016 0.000 1.133 134 T CB 0.123 68.983 68.868 -0.014 0.000 1.019 134 T HN 0.502 nan 8.240 nan 0.000 0.548 135 Q N 2.006 121.792 119.800 -0.023 0.000 2.274 135 Q HA 0.142 4.482 4.340 -0.000 0.000 0.280 135 Q C 0.706 176.693 176.000 -0.023 0.000 1.047 135 Q CA 0.071 55.859 55.803 -0.025 0.000 0.907 135 Q CB 0.174 28.893 28.738 -0.032 0.000 1.171 135 Q HN 0.575 nan 8.270 nan 0.000 0.381 136 T N 1.282 115.823 114.554 -0.022 0.000 2.771 136 T HA 0.021 4.371 4.350 -0.000 0.000 0.290 136 T C 1.506 176.193 174.700 -0.021 0.000 1.005 136 T CA -0.387 61.702 62.100 -0.019 0.000 0.944 136 T CB 0.572 69.430 68.868 -0.017 0.000 1.147 136 T HN 0.595 nan 8.240 nan 0.000 0.534 137 T N 1.036 115.579 114.554 -0.019 0.000 2.759 137 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 137 T C 0.597 175.284 174.700 -0.023 0.000 1.042 137 T CA 1.289 63.377 62.100 -0.020 0.000 1.140 137 T CB -0.081 68.777 68.868 -0.016 0.000 0.864 137 T HN 0.494 nan 8.240 nan 0.000 0.455 138 D N -0.295 120.093 120.400 -0.021 0.000 2.732 138 D HA 0.244 4.884 4.640 -0.000 0.000 0.229 138 D C -0.894 175.393 176.300 -0.023 0.000 1.152 138 D CA -0.561 53.426 54.000 -0.022 0.000 0.854 138 D CB 1.753 42.543 40.800 -0.015 0.000 1.590 138 D HN 0.004 nan 8.370 nan 0.000 0.468 139 D N 1.288 121.672 120.400 -0.028 0.000 2.516 139 D HA 0.079 4.719 4.640 -0.000 0.000 0.241 139 D C 0.402 176.686 176.300 -0.027 0.000 1.246 139 D CA -0.235 53.748 54.000 -0.029 0.000 0.808 139 D CB 1.054 41.833 40.800 -0.035 0.000 1.147 139 D HN 0.140 nan 8.370 nan 0.000 0.527 140 R N 1.515 122.003 120.500 -0.019 0.000 2.811 140 R HA 0.321 4.661 4.340 -0.000 0.000 0.265 140 R C 0.522 176.834 176.300 0.020 0.000 1.026 140 R CA 0.567 56.669 56.100 0.004 0.000 1.142 140 R CB 0.674 30.986 30.300 0.020 0.000 1.027 140 R HN -0.033 nan 8.270 nan 0.000 0.465 141 K N 0.580 121.010 120.400 0.050 0.000 2.533 141 K HA 0.170 4.490 4.320 -0.000 0.000 0.284 141 K C -1.177 175.467 176.600 0.073 0.000 1.025 141 K CA -1.048 55.258 56.287 0.031 0.000 0.900 141 K CB 1.349 33.836 32.500 -0.022 0.000 1.519 141 K HN 0.394 nan 8.250 nan 0.000 0.432 142 Q N 1.204 121.032 119.800 0.046 0.000 2.286 142 Q HA 0.204 4.544 4.340 -0.000 0.000 0.257 142 Q C -1.039 174.982 176.000 0.034 0.000 0.941 142 Q CA 0.350 56.192 55.803 0.065 0.000 0.912 142 Q CB 1.047 29.810 28.738 0.042 0.000 1.192 142 Q HN 0.407 nan 8.270 nan 0.000 0.410 143 T N 2.332 116.922 114.554 0.059 0.000 2.812 143 T HA 0.509 4.859 4.350 -0.000 0.000 0.282 143 T C -0.270 174.439 174.700 0.014 0.000 0.990 143 T CA -0.619 61.457 62.100 -0.041 0.000 0.960 143 T CB 1.450 70.190 68.868 -0.212 0.000 0.948 143 T HN 0.692 nan 8.240 nan 0.000 0.438 144 G N 1.642 110.464 108.800 0.036 0.000 2.400 144 G HA2 0.638 4.598 3.960 -0.000 0.000 0.301 144 G HA3 0.638 4.598 3.960 -0.000 0.000 0.301 144 G C -1.324 173.666 174.900 0.151 0.000 1.154 144 G CA -0.421 44.741 45.100 0.104 0.000 0.852 144 G HN 0.605 nan 8.290 nan 0.000 0.511 145 L N 2.104 123.416 121.223 0.148 0.000 2.680 145 L HA 0.288 4.628 4.340 -0.000 0.000 0.260 145 L C -0.767 176.166 176.870 0.105 0.000 0.975 145 L CA -0.922 54.013 54.840 0.158 0.000 0.920 145 L CB 1.572 43.711 42.059 0.133 0.000 1.234 145 L HN 0.692 nan 8.230 nan 0.000 0.429 146 D N 3.797 124.253 120.400 0.092 0.000 2.389 146 D HA 0.369 5.009 4.640 -0.000 0.000 0.247 146 D C 0.377 176.693 176.300 0.027 0.000 1.128 146 D CA 0.041 54.077 54.000 0.060 0.000 0.884 146 D CB 1.718 42.555 40.800 0.061 0.000 1.194 146 D HN 0.709 nan 8.370 nan 0.000 0.441 147 A N 2.811 125.641 122.820 0.017 0.000 2.536 147 A HA 0.036 4.356 4.320 -0.000 0.000 0.234 147 A C 0.744 178.332 177.584 0.006 0.000 1.076 147 A CA -0.227 51.805 52.037 -0.007 0.000 0.769 147 A CB 0.165 19.158 19.000 -0.012 0.000 1.020 147 A HN 0.641 nan 8.150 nan 0.000 0.508 148 K N 2.153 122.552 120.400 -0.001 0.000 2.229 148 K HA 0.102 4.422 4.320 -0.000 0.000 0.247 148 K C 0.052 176.684 176.600 0.053 0.000 1.117 148 K CA -0.094 56.210 56.287 0.028 0.000 1.036 148 K CB -0.097 32.416 32.500 0.022 0.000 1.654 148 K HN 0.830 nan 8.250 nan 0.000 0.405 149 Q N 2.876 122.715 119.800 0.066 0.000 2.304 149 Q HA -0.128 4.212 4.340 -0.000 0.000 0.315 149 Q C -0.921 175.130 176.000 0.084 0.000 1.075 149 Q CA 1.089 56.934 55.803 0.069 0.000 0.988 149 Q CB 0.536 29.320 28.738 0.076 0.000 1.146 149 Q HN 0.684 nan 8.270 nan 0.000 0.383 150 Q N 2.613 122.461 119.800 0.080 0.000 2.575 150 Q HA 0.331 4.671 4.340 -0.000 0.000 0.290 150 Q C -1.947 174.114 176.000 0.102 0.000 0.963 150 Q CA -0.644 55.218 55.803 0.098 0.000 0.783 150 Q CB 1.813 30.620 28.738 0.114 0.000 1.467 150 Q HN 0.725 nan 8.270 nan 0.000 0.402 151 Q N 1.716 121.588 119.800 0.121 0.000 2.284 151 Q HA 0.594 4.934 4.340 -0.000 0.000 0.269 151 Q C -1.282 174.802 176.000 0.139 0.000 1.026 151 Q CA -0.402 55.497 55.803 0.160 0.000 0.831 151 Q CB 2.575 31.428 28.738 0.192 0.000 1.322 151 Q HN 0.529 nan 8.270 nan 0.000 0.419 152 I N 2.890 123.556 120.570 0.159 0.000 2.499 152 I HA 0.469 4.639 4.170 -0.000 0.000 0.288 152 I C -1.493 174.707 176.117 0.138 0.000 1.048 152 I CA -0.982 60.401 61.300 0.139 0.000 1.062 152 I CB 1.885 39.971 38.000 0.143 0.000 1.238 152 I HN 0.388 nan 8.210 nan 0.000 0.426 153 L N 8.709 129.970 121.223 0.063 0.000 2.410 153 L HA 0.782 5.122 4.340 -0.000 0.000 0.270 153 L C -1.578 175.215 176.870 -0.129 0.000 0.983 153 L CA -0.548 54.298 54.840 0.009 0.000 0.822 153 L CB 1.846 43.896 42.059 -0.014 0.000 1.285 153 L HN 0.519 nan 8.230 nan 0.000 0.409 154 L N 3.475 124.601 121.223 -0.161 0.000 2.588 154 L HA 0.704 5.044 4.340 -0.000 0.000 0.263 154 L C -1.734 174.990 176.870 -0.242 0.000 0.935 154 L CA -0.707 53.958 54.840 -0.292 0.000 0.891 154 L CB 1.644 43.596 42.059 -0.178 0.000 1.318 154 L HN 0.555 nan 8.230 nan 0.000 0.409 155 L N 2.344 123.374 121.223 -0.321 0.000 2.322 155 L HA 1.097 5.437 4.340 -0.000 0.000 0.279 155 L C 0.308 176.904 176.870 -0.456 0.000 1.036 155 L CA 0.656 55.407 54.840 -0.148 0.000 0.807 155 L CB 1.592 43.794 42.059 0.239 0.000 1.226 155 L HN 0.991 nan 8.230 nan 0.000 0.433 156 G N 1.730 110.094 108.800 -0.727 0.000 2.561 156 G HA2 0.237 4.197 3.960 -0.000 0.000 0.310 156 G HA3 0.237 4.197 3.960 -0.000 0.000 0.310 156 G C -0.532 173.869 174.900 -0.832 0.000 1.292 156 G CA 0.189 44.487 45.100 -1.337 0.000 0.811 156 G HN 0.727 nan 8.290 nan 0.000 0.482 157 C N -0.770 118.271 119.300 -0.431 0.000 2.513 157 C HA 0.469 4.929 4.460 -0.000 0.000 0.292 157 C C 1.252 176.213 174.990 -0.047 0.000 1.359 157 C CA 1.626 60.657 59.018 0.021 0.000 1.778 157 C CB -0.507 27.383 27.740 0.250 0.000 2.180 157 C HN 0.729 nan 8.230 nan 0.000 0.509 158 T N 2.971 117.373 114.554 -0.254 0.000 2.925 158 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 158 T C -2.719 171.464 174.700 -0.861 0.000 1.021 158 T CA -0.762 61.020 62.100 -0.529 0.000 1.042 158 T CB 1.400 70.141 68.868 -0.212 0.000 1.037 158 T HN 0.191 nan 8.240 nan 0.000 0.481 159 P HA 0.176 nan 4.420 nan 0.000 0.266 159 P C -0.567 176.485 177.300 -0.415 0.000 1.195 159 P CA -0.251 62.306 63.100 -0.905 0.000 0.768 159 P CB 0.287 31.571 31.700 -0.693 0.000 0.838 160 A N 3.666 126.284 122.820 -0.336 0.000 2.445 160 A HA 0.114 4.434 4.320 -0.000 0.000 0.242 160 A C 0.400 177.807 177.584 -0.295 0.000 1.075 160 A CA -0.101 51.757 52.037 -0.300 0.000 0.777 160 A CB -0.223 18.585 19.000 -0.319 0.000 1.013 160 A HN 0.570 nan 8.150 nan 0.000 0.493 161 E N 0.247 120.262 120.200 -0.309 0.000 2.204 161 E HA 0.527 4.877 4.350 -0.000 0.000 0.276 161 E C 0.282 176.634 176.600 -0.413 0.000 0.974 161 E CA -0.283 55.908 56.400 -0.348 0.000 0.815 161 E CB 1.835 31.352 29.700 -0.306 0.000 1.119 161 E HN 0.800 nan 8.360 nan 0.000 0.393 162 G N 1.652 110.187 108.800 -0.441 0.000 2.600 162 G HA2 0.525 4.485 3.960 -0.000 0.000 0.303 162 G HA3 0.525 4.485 3.960 -0.000 0.000 0.303 162 G C -1.072 173.593 174.900 -0.392 0.000 1.253 162 G CA -0.629 44.209 45.100 -0.437 0.000 0.974 162 G HN 0.565 nan 8.290 nan 0.000 0.483 163 E N -1.043 118.985 120.200 -0.286 0.000 2.336 163 E HA 0.750 5.100 4.350 -0.000 0.000 0.267 163 E C -1.352 175.202 176.600 -0.078 0.000 0.906 163 E CA -1.115 55.161 56.400 -0.206 0.000 0.781 163 E CB 2.450 32.037 29.700 -0.189 0.000 1.261 163 E HN 0.824 nan 8.360 nan 0.000 0.436 164 Y N -2.290 117.775 120.300 -0.392 0.000 2.741 164 Y HA 0.547 5.097 4.550 -0.000 0.000 0.339 164 Y C -1.922 173.676 175.900 -0.503 0.000 1.226 164 Y CA -1.840 56.061 58.100 -0.331 0.000 1.072 164 Y CB 1.107 39.466 38.460 -0.169 0.000 1.331 164 Y HN 0.554 nan 8.280 nan 0.000 0.453 165 W N 1.726 122.991 121.300 -0.060 0.000 2.551 165 W HA 0.682 5.342 4.660 -0.000 0.000 0.330 165 W C -0.283 176.069 176.519 -0.278 0.000 1.063 165 W CA -0.232 57.016 57.345 -0.160 0.000 1.222 165 W CB 2.226 31.671 29.460 -0.024 0.000 1.349 165 W HN 0.755 nan 8.180 nan 0.000 0.536 166 T N -1.839 112.699 114.554 -0.027 0.000 2.696 166 T HA 0.587 4.937 4.350 -0.000 0.000 0.291 166 T C -0.666 174.042 174.700 0.014 0.000 1.095 166 T CA -0.980 61.065 62.100 -0.091 0.000 1.026 166 T CB 1.385 70.090 68.868 -0.271 0.000 1.390 166 T HN 0.108 nan 8.240 nan 0.000 0.513 167 T N 1.778 116.330 114.554 -0.003 0.000 2.744 167 T HA 0.682 5.032 4.350 -0.000 0.000 0.291 167 T C 0.220 174.922 174.700 0.004 0.000 0.957 167 T CA -0.421 61.686 62.100 0.011 0.000 1.002 167 T CB 0.616 69.489 68.868 0.008 0.000 0.919 167 T HN 0.971 nan 8.240 nan 0.000 0.468 168 A N 3.909 126.738 122.820 0.015 0.000 2.331 168 A HA 0.579 4.899 4.320 -0.000 0.000 0.283 168 A C 0.417 178.006 177.584 0.008 0.000 1.142 168 A CA -1.040 51.004 52.037 0.012 0.000 0.812 168 A CB 0.151 19.166 19.000 0.025 0.000 1.074 168 A HN 0.920 nan 8.150 nan 0.000 0.497 169 R N 2.811 123.314 120.500 0.005 0.000 2.494 169 R HA 0.229 4.569 4.340 -0.000 0.000 0.291 169 R C -2.403 173.900 176.300 0.005 0.000 0.953 169 R CA -0.400 55.703 56.100 0.004 0.000 1.098 169 R CB -0.963 29.339 30.300 0.004 0.000 0.911 169 R HN 0.491 nan 8.270 nan 0.000 0.407 170 P HA 0.115 nan 4.420 nan 0.000 0.274 170 P C -0.426 176.875 177.300 0.002 0.000 1.231 170 P CA -0.691 62.410 63.100 0.001 0.000 0.790 170 P CB 0.692 32.392 31.700 -0.001 0.000 0.951 171 C N 0.795 120.096 119.300 0.002 0.000 2.649 171 C HA 0.060 4.520 4.460 -0.000 0.000 0.377 171 C C 2.631 177.622 174.990 0.001 0.000 1.321 171 C CA -0.590 58.429 59.018 0.002 0.000 2.368 171 C CB -0.119 27.623 27.740 0.003 0.000 2.597 171 C HN 0.451 nan 8.230 nan 0.000 0.678 172 V N 1.117 121.031 119.914 0.001 0.000 2.343 172 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 172 V C 1.646 177.740 176.094 0.000 0.000 1.051 172 V CA 2.087 64.388 62.300 0.001 0.000 1.036 172 V CB -0.916 30.907 31.823 0.001 0.000 0.654 172 V HN 1.036 nan 8.190 nan 0.000 0.451 173 T N 1.311 115.865 114.554 0.000 0.000 2.867 173 T HA -0.144 4.206 4.350 -0.000 0.000 0.290 173 T C -0.101 174.598 174.700 -0.001 0.000 1.025 173 T CA 0.409 62.509 62.100 -0.000 0.000 1.146 173 T CB -0.294 68.574 68.868 0.000 0.000 1.024 173 T HN 0.451 nan 8.240 nan 0.000 0.519 174 D N 4.344 124.743 120.400 -0.001 0.000 2.453 174 D HA 0.289 4.929 4.640 -0.000 0.000 0.238 174 D C 0.311 176.609 176.300 -0.003 0.000 1.088 174 D CA -0.639 53.360 54.000 -0.002 0.000 0.854 174 D CB 0.467 41.265 40.800 -0.002 0.000 1.076 174 D HN 0.496 nan 8.370 nan 0.000 0.533 175 R N 3.113 123.610 120.500 -0.003 0.000 2.569 175 R HA 0.237 4.577 4.340 -0.000 0.000 0.422 175 R C 0.246 176.542 176.300 -0.005 0.000 0.980 175 R CA -0.331 55.766 56.100 -0.004 0.000 1.164 175 R CB 0.189 30.486 30.300 -0.004 0.000 1.520 175 R HN 0.410 nan 8.270 nan 0.000 0.567 176 L N 1.147 122.367 121.223 -0.006 0.000 2.473 176 L HA 0.167 4.507 4.340 -0.000 0.000 0.268 176 L C 0.645 177.510 176.870 -0.008 0.000 1.215 176 L CA 0.679 55.515 54.840 -0.007 0.000 0.823 176 L CB 0.335 42.390 42.059 -0.007 0.000 1.099 176 L HN -0.018 nan 8.230 nan 0.000 0.483 177 E N 0.163 120.357 120.200 -0.010 0.000 2.459 177 E HA 0.247 4.597 4.350 -0.000 0.000 0.275 177 E C -0.147 176.446 176.600 -0.012 0.000 0.987 177 E CA -0.880 55.513 56.400 -0.011 0.000 0.828 177 E CB 1.194 30.887 29.700 -0.012 0.000 1.428 177 E HN 0.451 nan 8.360 nan 0.000 0.457 178 N N -0.024 118.668 118.700 -0.013 0.000 2.207 178 N HA -0.035 4.705 4.740 -0.000 0.000 0.182 178 N C 1.378 176.877 175.510 -0.018 0.000 1.020 178 N CA 1.190 54.231 53.050 -0.015 0.000 0.858 178 N CB -0.126 38.352 38.487 -0.014 0.000 0.991 178 N HN 0.554 nan 8.380 nan 0.000 0.427 179 G N -0.485 108.302 108.800 -0.021 0.000 3.141 179 G HA2 0.345 4.305 3.960 -0.000 0.000 0.218 179 G HA3 0.345 4.305 3.960 -0.000 0.000 0.218 179 G C 0.231 175.115 174.900 -0.027 0.000 1.170 179 G CA 0.059 45.143 45.100 -0.026 0.000 0.769 179 G HN 0.404 nan 8.290 nan 0.000 0.546 180 A N -0.172 122.635 122.820 -0.022 0.000 2.511 180 A HA 0.351 4.671 4.320 -0.000 0.000 0.242 180 A C 0.834 178.403 177.584 -0.026 0.000 1.069 180 A CA -0.256 51.768 52.037 -0.022 0.000 0.763 180 A CB -0.082 18.907 19.000 -0.017 0.000 1.001 180 A HN 0.464 nan 8.150 nan 0.000 0.498 181 C N 5.460 124.741 119.300 -0.030 0.000 2.653 181 C HA 0.464 4.924 4.460 -0.000 0.000 0.421 181 C C -1.433 173.539 174.990 -0.030 0.000 1.334 181 C CA -1.395 57.601 59.018 -0.036 0.000 1.885 181 C CB -0.530 27.184 27.740 -0.044 0.000 2.645 181 C HN 0.790 nan 8.230 nan 0.000 0.601 182 P HA 0.358 nan 4.420 nan 0.000 0.275 182 P C -2.637 174.650 177.300 -0.022 0.000 1.228 182 P CA -0.886 62.203 63.100 -0.020 0.000 0.786 182 P CB -0.040 31.651 31.700 -0.015 0.000 0.927 183 P HA 0.345 nan 4.420 nan 0.000 0.274 183 P C -0.469 176.832 177.300 0.001 0.000 1.246 183 P CA -0.139 62.955 63.100 -0.010 0.000 0.795 183 P CB 0.529 32.229 31.700 0.000 0.000 1.006 184 L N 0.430 121.657 121.223 0.006 0.000 2.309 184 L HA 0.675 5.015 4.340 -0.000 0.000 0.261 184 L C -0.027 176.942 176.870 0.164 0.000 1.021 184 L CA -0.570 54.305 54.840 0.059 0.000 0.823 184 L CB 2.160 44.195 42.059 -0.039 0.000 1.366 184 L HN 0.429 nan 8.230 nan 0.000 0.423 185 E N 1.066 121.469 120.200 0.339 0.000 2.388 185 E HA 0.329 4.679 4.350 -0.000 0.000 0.280 185 E C -2.002 174.758 176.600 0.268 0.000 1.019 185 E CA -0.796 55.821 56.400 0.361 0.000 0.806 185 E CB 2.441 32.219 29.700 0.130 0.000 1.246 185 E HN 0.416 nan 8.360 nan 0.000 0.443 186 L N 2.646 123.831 121.223 -0.063 0.000 2.395 186 L HA 0.507 4.847 4.340 -0.000 0.000 0.269 186 L C -0.953 175.733 176.870 -0.307 0.000 1.133 186 L CA 0.370 54.804 54.840 -0.676 0.000 0.812 186 L CB 0.569 42.171 42.059 -0.762 0.000 1.125 186 L HN 0.487 nan 8.230 nan 0.000 0.452 187 K N 2.970 123.230 120.400 -0.233 0.000 2.502 187 K HA 0.426 4.746 4.320 -0.000 0.000 0.257 187 K C -1.327 175.379 176.600 0.176 0.000 0.938 187 K CA -1.012 55.316 56.287 0.069 0.000 0.819 187 K CB 1.806 34.413 32.500 0.179 0.000 1.333 187 K HN 0.523 nan 8.250 nan 0.000 0.434 188 N N 1.487 120.171 118.700 -0.026 0.000 2.477 188 N HA 0.478 5.218 4.740 -0.000 0.000 0.284 188 N C -1.122 174.181 175.510 -0.345 0.000 1.182 188 N CA -0.499 52.417 53.050 -0.223 0.000 0.949 188 N CB 1.334 39.681 38.487 -0.233 0.000 1.204 188 N HN 0.452 nan 8.380 nan 0.000 0.526 189 K N -0.419 119.670 120.400 -0.519 0.000 2.642 189 K HA 0.284 4.604 4.320 -0.000 0.000 0.290 189 K C -1.479 174.715 176.600 -0.676 0.000 1.006 189 K CA -0.602 55.323 56.287 -0.604 0.000 0.869 189 K CB 0.674 32.821 32.500 -0.590 0.000 1.499 189 K HN 0.668 nan 8.250 nan 0.000 0.403 190 H N 0.768 119.576 119.070 -0.437 0.000 2.495 190 H HA 0.407 4.963 4.556 -0.000 0.000 0.350 190 H C -0.224 174.868 175.328 -0.393 0.000 1.202 190 H CA -0.517 55.271 56.048 -0.434 0.000 1.322 190 H CB 0.845 30.308 29.762 -0.498 0.000 1.544 190 H HN 0.254 nan 8.280 nan 0.000 0.565 191 I N 2.083 122.513 120.570 -0.235 0.000 2.312 191 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 191 I C 0.300 176.344 176.117 -0.122 0.000 1.031 191 I CA -0.144 60.989 61.300 -0.278 0.000 1.293 191 I CB 0.552 38.284 38.000 -0.446 0.000 1.403 191 I HN 0.600 nan 8.210 nan 0.000 0.484 192 E N 3.933 124.133 120.200 0.001 0.000 2.700 192 E HA 0.081 4.431 4.350 -0.000 0.000 0.253 192 E C 0.319 177.030 176.600 0.185 0.000 1.175 192 E CA -0.736 55.805 56.400 0.236 0.000 1.010 192 E CB 0.993 30.849 29.700 0.260 0.000 1.284 192 E HN 0.496 nan 8.360 nan 0.000 0.557 193 D N 0.037 120.608 120.400 0.286 0.000 2.149 193 D HA -0.048 4.592 4.640 -0.000 0.000 0.201 193 D C 0.637 177.011 176.300 0.123 0.000 0.972 193 D CA 0.763 54.880 54.000 0.196 0.000 0.835 193 D CB -0.077 40.870 40.800 0.245 0.000 0.966 193 D HN 0.477 nan 8.370 nan 0.000 0.476 194 G N 1.218 110.083 108.800 0.108 0.000 4.464 194 G HA2 0.219 4.179 3.960 -0.000 0.000 0.297 194 G HA3 0.219 4.179 3.960 -0.000 0.000 0.297 194 G C -0.568 174.380 174.900 0.080 0.000 1.342 194 G CA -0.508 44.639 45.100 0.079 0.000 1.335 194 G HN -0.012 nan 8.290 nan 0.000 0.609 195 D N 0.608 121.076 120.400 0.114 0.000 2.385 195 D HA 0.416 5.056 4.640 -0.000 0.000 0.254 195 D C 0.441 176.844 176.300 0.170 0.000 1.053 195 D CA -0.450 53.621 54.000 0.119 0.000 0.992 195 D CB 1.328 42.175 40.800 0.077 0.000 1.145 195 D HN -0.036 nan 8.370 nan 0.000 0.523 196 M N 0.926 120.606 119.600 0.133 0.000 2.233 196 M HA 0.270 4.750 4.480 -0.000 0.000 0.355 196 M C 0.118 176.531 176.300 0.187 0.000 1.191 196 M CA -0.720 54.635 55.300 0.091 0.000 1.101 196 M CB 1.294 33.906 32.600 0.019 0.000 1.592 196 M HN 0.377 nan 8.290 nan 0.000 0.461 197 M N 2.495 122.078 119.600 -0.028 0.000 2.202 197 M HA 0.119 4.599 4.480 -0.000 0.000 0.316 197 M C 0.190 176.516 176.300 0.043 0.000 1.138 197 M CA 0.285 55.516 55.300 -0.115 0.000 1.151 197 M CB 0.403 32.825 32.600 -0.297 0.000 1.422 197 M HN 0.498 nan 8.290 nan 0.000 0.471 198 E N 3.846 124.118 120.200 0.121 0.000 2.052 198 E HA 0.204 4.554 4.350 -0.000 0.000 0.283 198 E C -1.376 175.248 176.600 0.039 0.000 1.071 198 E CA -0.117 56.356 56.400 0.122 0.000 0.851 198 E CB -0.321 29.515 29.700 0.226 0.000 1.066 198 E HN 0.659 nan 8.360 nan 0.000 0.396 199 I N 2.880 123.424 120.570 -0.044 0.000 2.316 199 I HA 0.330 4.500 4.170 -0.000 0.000 0.286 199 I C 1.311 177.249 176.117 -0.297 0.000 1.107 199 I CA -0.452 60.761 61.300 -0.145 0.000 1.219 199 I CB 0.518 38.398 38.000 -0.200 0.000 1.455 199 I HN 0.683 nan 8.210 nan 0.000 0.498 200 G N 3.643 112.392 108.800 -0.085 0.000 2.322 200 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 200 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 200 G C 0.056 175.227 174.900 0.452 0.000 0.992 200 G CA 0.362 45.505 45.100 0.072 0.000 0.624 200 G HN 0.442 nan 8.290 nan 0.000 0.543 201 F N 0.905 120.942 119.950 0.145 0.000 2.556 201 F HA 0.741 5.268 4.527 -0.000 0.000 0.327 201 F C 1.084 177.014 175.800 0.216 0.000 1.059 201 F CA -1.784 56.306 58.000 0.150 0.000 0.953 201 F CB 0.445 39.519 39.000 0.125 0.000 1.227 201 F HN 0.270 nan 8.300 nan 0.000 0.478 202 G N 0.243 109.277 108.800 0.390 0.000 2.670 202 G HA2 0.360 4.320 3.960 -0.000 0.000 0.233 202 G HA3 0.360 4.320 3.960 -0.000 0.000 0.233 202 G C -0.489 174.697 174.900 0.476 0.000 1.251 202 G CA -0.101 45.201 45.100 0.337 0.000 0.849 202 G HN 0.902 nan 8.290 nan 0.000 0.588 203 A N 0.356 123.398 122.820 0.369 0.000 2.309 203 A HA 0.774 5.094 4.320 -0.000 0.000 0.290 203 A C 0.508 178.281 177.584 0.315 0.000 1.206 203 A CA 0.465 52.658 52.037 0.261 0.000 0.850 203 A CB 0.331 19.431 19.000 0.167 0.000 1.118 203 A HN 2.262 nan 8.150 nan 0.000 0.523 204 A N 2.969 125.844 122.820 0.091 0.000 2.597 204 A HA 0.566 4.886 4.320 -0.000 0.000 0.292 204 A C -0.918 176.602 177.584 -0.106 0.000 1.057 204 A CA -0.867 51.264 52.037 0.157 0.000 0.674 204 A CB 0.668 19.957 19.000 0.482 0.000 1.278 204 A HN 1.184 nan 8.150 nan 0.000 0.416 205 N N 1.385 120.119 118.700 0.057 0.000 2.421 205 N HA 0.171 4.911 4.740 -0.000 0.000 0.260 205 N C -0.111 175.519 175.510 0.199 0.000 1.173 205 N CA -0.425 52.663 53.050 0.063 0.000 0.960 205 N CB -0.187 38.355 38.487 0.092 0.000 1.273 205 N HN 0.402 nan 8.380 nan 0.000 0.497 206 F N 1.447 121.455 119.950 0.096 0.000 2.333 206 F HA -0.027 4.500 4.527 -0.000 0.000 0.300 206 F C 1.716 177.547 175.800 0.052 0.000 1.083 206 F CA 0.336 58.382 58.000 0.077 0.000 1.395 206 F CB -0.397 38.662 39.000 0.099 0.000 1.056 206 F HN 0.414 nan 8.300 nan 0.000 0.529 207 K N 0.335 120.877 120.400 0.236 0.000 2.173 207 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 207 K C 1.226 177.887 176.600 0.102 0.000 1.046 207 K CA 1.875 58.248 56.287 0.142 0.000 0.929 207 K CB -0.317 32.244 32.500 0.103 0.000 0.720 207 K HN 0.407 nan 8.250 nan 0.000 0.453 208 E N -0.379 119.883 120.200 0.103 0.000 2.481 208 E HA 0.075 4.425 4.350 -0.000 0.000 0.198 208 E C 1.059 177.689 176.600 0.050 0.000 1.027 208 E CA -0.066 56.371 56.400 0.061 0.000 0.900 208 E CB 0.511 30.239 29.700 0.047 0.000 0.993 208 E HN 0.177 nan 8.360 nan 0.000 0.482 209 I N 0.547 121.160 120.570 0.072 0.000 3.883 209 I HA 0.025 4.195 4.170 -0.000 0.000 0.305 209 I C 0.654 176.735 176.117 -0.059 0.000 1.247 209 I CA 0.339 61.644 61.300 0.009 0.000 1.350 209 I CB -0.177 37.841 38.000 0.030 0.000 1.194 209 I HN -0.018 nan 8.210 nan 0.000 0.441 210 N N 2.200 120.877 118.700 -0.037 0.000 2.527 210 N HA 0.355 5.095 4.740 -0.000 0.000 0.236 210 N C 0.351 175.839 175.510 -0.037 0.000 0.999 210 N CA 0.064 53.067 53.050 -0.079 0.000 0.935 210 N CB 1.380 39.817 38.487 -0.084 0.000 1.132 210 N HN 0.113 nan 8.380 nan 0.000 0.511 211 A N 2.181 124.969 122.820 -0.054 0.000 2.348 211 A HA 0.181 4.501 4.320 -0.000 0.000 0.224 211 A C 1.339 178.893 177.584 -0.050 0.000 1.227 211 A CA 0.049 52.064 52.037 -0.037 0.000 0.885 211 A CB 0.186 19.165 19.000 -0.036 0.000 0.933 211 A HN 0.552 nan 8.150 nan 0.000 0.506 212 S N -0.454 115.200 115.700 -0.078 0.000 2.497 212 S HA 0.114 4.584 4.470 -0.000 0.000 0.221 212 S C 0.737 175.286 174.600 -0.085 0.000 1.037 212 S CA 0.254 58.399 58.200 -0.092 0.000 0.920 212 S CB 0.251 63.368 63.200 -0.138 0.000 0.800 212 S HN 0.456 nan 8.310 nan 0.000 0.505 213 K N 0.490 120.843 120.400 -0.078 0.000 3.547 213 K HA -0.137 4.183 4.320 -0.000 0.000 0.309 213 K C 0.790 177.321 176.600 -0.115 0.000 1.324 213 K CA 1.329 57.594 56.287 -0.037 0.000 0.988 213 K CB -2.547 29.961 32.500 0.014 0.000 1.261 213 K HN 0.623 nan 8.250 nan 0.000 0.444 214 S N -1.142 114.420 115.700 -0.230 0.000 2.578 214 S HA 0.186 4.656 4.470 -0.000 0.000 0.231 214 S C 0.613 174.814 174.600 -0.665 0.000 0.994 214 S CA -0.110 57.843 58.200 -0.411 0.000 0.956 214 S CB 0.569 63.579 63.200 -0.318 0.000 0.870 214 S HN 0.077 nan 8.310 nan 0.000 0.494 215 D N 1.511 121.626 120.400 -0.477 0.000 2.349 215 D HA 0.413 5.053 4.640 -0.000 0.000 0.214 215 D C 0.035 176.190 176.300 -0.242 0.000 1.063 215 D CA 0.265 53.943 54.000 -0.537 0.000 0.847 215 D CB 0.337 40.873 40.800 -0.440 0.000 0.933 215 D HN 0.430 nan 8.370 nan 0.000 0.513 216 L N -0.709 120.527 121.223 0.021 0.000 2.341 216 L HA 0.519 4.859 4.340 -0.000 0.000 0.254 216 L C -2.587 174.577 176.870 0.490 0.000 1.040 216 L CA -2.439 52.638 54.840 0.396 0.000 0.837 216 L CB 2.189 44.438 42.059 0.316 0.000 1.425 216 L HN -0.408 nan 8.230 nan 0.000 0.414 217 P HA 0.132 nan 4.420 nan 0.000 0.280 217 P C 0.290 177.863 177.300 0.455 0.000 1.244 217 P CA -0.457 62.885 63.100 0.404 0.000 0.784 217 P CB 0.954 32.794 31.700 0.234 0.000 0.913 218 L N 3.955 125.536 121.223 0.596 0.000 2.081 218 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 218 L C 1.559 178.736 176.870 0.513 0.000 1.080 218 L CA 2.231 57.424 54.840 0.587 0.000 0.754 218 L CB -1.142 41.114 42.059 0.329 0.000 0.893 218 L HN 0.390 nan 8.230 nan 0.000 0.433 219 D N -0.980 119.758 120.400 0.562 0.000 2.144 219 D HA -0.247 4.393 4.640 -0.000 0.000 0.199 219 D C 2.153 178.589 176.300 0.226 0.000 0.984 219 D CA 1.560 55.782 54.000 0.369 0.000 0.834 219 D CB -0.660 40.135 40.800 -0.009 0.000 0.955 219 D HN 0.392 nan 8.370 nan 0.000 0.465 220 I N 0.722 121.421 120.570 0.214 0.000 2.480 220 I HA -0.046 4.124 4.170 -0.000 0.000 0.251 220 I C 0.940 177.203 176.117 0.243 0.000 1.124 220 I CA 0.320 61.726 61.300 0.178 0.000 1.444 220 I CB -0.774 37.323 38.000 0.162 0.000 1.098 220 I HN 0.172 nan 8.210 nan 0.000 0.428 221 Q N 1.873 121.858 119.800 0.309 0.000 2.342 221 Q HA -0.267 4.073 4.340 -0.000 0.000 0.330 221 Q C 0.750 176.891 176.000 0.235 0.000 1.117 221 Q CA 1.311 57.299 55.803 0.309 0.000 1.010 221 Q CB 0.097 29.003 28.738 0.278 0.000 1.204 221 Q HN 0.520 nan 8.270 nan 0.000 0.400 222 N N 0.429 119.268 118.700 0.231 0.000 2.863 222 N HA -0.189 4.551 4.740 -0.000 0.000 0.245 222 N C -1.635 173.951 175.510 0.126 0.000 1.001 222 N CA 1.867 55.014 53.050 0.162 0.000 0.901 222 N CB -0.215 38.345 38.487 0.122 0.000 1.124 222 N HN 0.714 nan 8.380 nan 0.000 0.582 223 E N 0.014 120.283 120.200 0.115 0.000 2.336 223 E HA 0.449 4.799 4.350 -0.000 0.000 0.267 223 E C 0.045 176.612 176.600 -0.055 0.000 0.906 223 E CA -0.743 55.687 56.400 0.050 0.000 0.781 223 E CB 1.215 30.952 29.700 0.062 0.000 1.261 223 E HN 0.282 nan 8.360 nan 0.000 0.436 224 I N 1.009 121.546 120.570 -0.055 0.000 2.371 224 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 224 I C 0.090 176.123 176.117 -0.140 0.000 1.028 224 I CA -0.546 60.685 61.300 -0.116 0.000 1.345 224 I CB 0.822 38.822 38.000 0.000 0.000 1.407 224 I HN 0.196 nan 8.210 nan 0.000 0.501 225 C N 7.780 126.923 119.300 -0.261 0.000 2.349 225 C HA 0.410 4.870 4.460 -0.000 0.000 0.348 225 C C 0.654 175.626 174.990 -0.030 0.000 1.223 225 C CA -0.393 58.542 59.018 -0.138 0.000 1.746 225 C CB -0.878 26.730 27.740 -0.221 0.000 2.360 225 C HN 0.610 nan 8.230 nan 0.000 0.533 226 L N 3.349 124.577 121.223 0.009 0.000 2.544 226 L HA 0.649 4.989 4.340 -0.000 0.000 0.256 226 L C -0.571 176.356 176.870 0.096 0.000 1.097 226 L CA -0.692 54.106 54.840 -0.071 0.000 0.812 226 L CB 1.148 43.031 42.059 -0.292 0.000 1.440 226 L HN 0.538 nan 8.230 nan 0.000 0.496 227 Y N -0.520 119.651 120.300 -0.216 0.000 2.656 227 Y HA 0.360 4.910 4.550 -0.000 0.000 0.334 227 Y C -2.647 173.039 175.900 -0.357 0.000 1.179 227 Y CA -2.019 55.976 58.100 -0.176 0.000 1.050 227 Y CB 2.066 40.474 38.460 -0.086 0.000 1.308 227 Y HN 0.199 nan 8.280 nan 0.000 0.456 228 P HA 0.160 nan 4.420 nan 0.000 0.287 228 P C -1.101 175.576 177.300 -1.038 0.000 1.307 228 P CA 0.062 62.457 63.100 -1.175 0.000 0.777 228 P CB 0.578 31.250 31.700 -1.714 0.000 0.883 229 D N 2.886 122.907 120.400 -0.633 0.000 2.688 229 D HA 0.016 4.656 4.640 -0.000 0.000 0.228 229 D C 0.634 176.728 176.300 -0.345 0.000 1.116 229 D CA -0.253 53.529 54.000 -0.363 0.000 1.023 229 D CB -0.481 40.163 40.800 -0.261 0.000 1.100 229 D HN 0.306 nan 8.370 nan 0.000 0.487 230 Y N 0.728 120.896 120.300 -0.219 0.000 2.181 230 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 230 Y C 2.264 178.084 175.900 -0.134 0.000 1.179 230 Y CA 0.742 58.694 58.100 -0.247 0.000 1.179 230 Y CB -0.121 38.190 38.460 -0.248 0.000 0.973 230 Y HN 0.292 nan 8.280 nan 0.000 0.519 231 L N -0.150 121.115 121.223 0.070 0.000 2.012 231 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 231 L C 2.517 179.389 176.870 0.002 0.000 1.073 231 L CA 1.732 56.599 54.840 0.044 0.000 0.748 231 L CB -0.602 41.481 42.059 0.040 0.000 0.891 231 L HN 0.132 nan 8.230 nan 0.000 0.431 232 K N 0.173 120.546 120.400 -0.045 0.000 2.057 232 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 232 K C 2.133 178.701 176.600 -0.053 0.000 1.049 232 K CA 1.456 57.706 56.287 -0.063 0.000 0.931 232 K CB -0.080 32.352 32.500 -0.113 0.000 0.714 232 K HN 0.074 nan 8.250 nan 0.000 0.440 233 M N 0.027 119.583 119.600 -0.073 0.000 2.159 233 M HA -0.048 4.432 4.480 -0.000 0.000 0.263 233 M C 2.152 178.458 176.300 0.011 0.000 1.063 233 M CA 1.750 57.018 55.300 -0.053 0.000 1.110 233 M CB -1.245 31.298 32.600 -0.096 0.000 1.374 233 M HN 0.255 nan 8.290 nan 0.000 0.411 234 A N -0.667 122.172 122.820 0.032 0.000 2.206 234 A HA -0.073 4.247 4.320 -0.000 0.000 0.211 234 A C 2.122 179.737 177.584 0.051 0.000 1.158 234 A CA 1.075 53.150 52.037 0.062 0.000 0.761 234 A CB -0.533 18.512 19.000 0.075 0.000 0.801 234 A HN 0.586 nan 8.150 nan 0.000 0.473 235 E N 0.123 120.342 120.200 0.032 0.000 2.251 235 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 235 E C -0.509 176.111 176.600 0.034 0.000 0.964 235 E CA -0.276 56.142 56.400 0.030 0.000 0.868 235 E CB 0.145 29.855 29.700 0.017 0.000 0.828 235 E HN 0.464 nan 8.360 nan 0.000 0.481 236 D N 1.058 121.476 120.400 0.029 0.000 2.487 236 D HA -0.048 4.592 4.640 -0.000 0.000 0.243 236 D C 0.740 177.079 176.300 0.065 0.000 1.154 236 D CA 0.421 54.444 54.000 0.038 0.000 0.876 236 D CB 1.528 42.347 40.800 0.031 0.000 1.161 236 D HN 0.208 nan 8.370 nan 0.000 0.478 237 A N 3.702 126.562 122.820 0.068 0.000 1.865 237 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 237 A C 2.156 179.813 177.584 0.121 0.000 1.191 237 A CA 2.320 54.411 52.037 0.090 0.000 0.623 237 A CB -0.725 18.327 19.000 0.088 0.000 0.826 237 A HN 0.668 nan 8.150 nan 0.000 0.444 238 A N -1.966 120.932 122.820 0.131 0.000 1.859 238 A HA 0.172 4.492 4.320 -0.000 0.000 0.218 238 A C 2.493 180.191 177.584 0.191 0.000 1.209 238 A CA 2.828 54.975 52.037 0.183 0.000 0.639 238 A CB -1.365 17.740 19.000 0.175 0.000 0.835 238 A HN 2.204 nan 8.150 nan 0.000 0.450 239 G N -2.205 106.688 108.800 0.156 0.000 2.176 239 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.232 239 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.232 239 G C 0.615 175.636 174.900 0.201 0.000 0.986 239 G CA 0.904 46.104 45.100 0.167 0.000 0.643 239 G HN 0.458 nan 8.290 nan 0.000 0.522 240 N N 1.146 119.963 118.700 0.195 0.000 2.192 240 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 240 N C 2.322 177.842 175.510 0.017 0.000 1.013 240 N CA 1.546 54.708 53.050 0.187 0.000 0.863 240 N CB -0.363 38.226 38.487 0.169 0.000 0.990 240 N HN 0.479 nan 8.380 nan 0.000 0.430 241 S N 0.316 116.010 115.700 -0.011 0.000 2.374 241 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 241 S C 0.940 175.453 174.600 -0.145 0.000 1.037 241 S CA 1.342 59.481 58.200 -0.101 0.000 1.024 241 S CB -0.202 62.948 63.200 -0.083 0.000 0.861 241 S HN 0.569 nan 8.310 nan 0.000 0.456 242 M N -1.978 117.588 119.600 -0.057 0.000 2.274 242 M HA 0.430 4.910 4.480 -0.000 0.000 0.272 242 M C -0.798 175.611 176.300 0.182 0.000 1.053 242 M CA -0.555 54.711 55.300 -0.057 0.000 0.978 242 M CB 0.918 33.501 32.600 -0.029 0.000 1.836 242 M HN -0.204 nan 8.290 nan 0.000 0.484 243 F N 2.450 122.492 119.950 0.154 0.000 2.146 243 F HA 0.247 4.774 4.527 0.000 0.000 0.298 243 F C 0.746 176.759 175.800 0.355 0.000 1.096 243 F CA 0.849 58.999 58.000 0.250 0.000 1.275 243 F CB -0.374 38.821 39.000 0.326 0.000 1.008 243 F HN 0.736 nan 8.300 nan 0.000 0.480 244 F N -2.497 117.610 119.950 0.263 0.000 3.052 244 F HA 0.568 5.095 4.527 0.000 0.000 0.323 244 F C -1.468 174.435 175.800 0.171 0.000 1.178 244 F CA -2.376 55.699 58.000 0.126 0.000 0.892 244 F CB 1.692 40.694 39.000 0.002 0.000 1.416 244 F HN -0.162 nan 8.300 nan 0.000 0.488 245 F N -0.254 119.403 119.950 -0.489 0.000 2.793 245 F HA 0.835 5.362 4.527 -0.000 0.000 0.316 245 F C -1.931 173.679 175.800 -0.317 0.000 1.147 245 F CA -0.987 56.674 58.000 -0.565 0.000 0.930 245 F CB 0.738 39.566 39.000 -0.285 0.000 1.277 245 F HN 1.159 nan 8.300 nan 0.000 0.443 246 A N 2.496 125.196 122.820 -0.201 0.000 2.475 246 A HA 0.987 5.307 4.320 -0.000 0.000 0.301 246 A C -1.295 176.322 177.584 0.056 0.000 1.059 246 A CA -0.827 51.087 52.037 -0.205 0.000 0.710 246 A CB 2.043 20.866 19.000 -0.295 0.000 1.288 246 A HN 1.337 nan 8.150 nan 0.000 0.408 247 R N 0.903 121.433 120.500 0.050 0.000 2.566 247 R HA 0.748 5.088 4.340 -0.000 0.000 0.271 247 R C -1.742 174.592 176.300 0.057 0.000 1.071 247 R CA -0.811 55.350 56.100 0.101 0.000 0.915 247 R CB 1.641 32.049 30.300 0.180 0.000 1.228 247 R HN 0.480 nan 8.270 nan 0.000 0.449 248 K N 2.201 122.642 120.400 0.068 0.000 2.565 248 K HA 0.223 4.543 4.320 -0.000 0.000 0.249 248 K C -1.631 175.021 176.600 0.088 0.000 0.958 248 K CA -0.679 55.645 56.287 0.062 0.000 0.806 248 K CB 2.307 34.833 32.500 0.043 0.000 1.194 248 K HN 0.836 nan 8.250 nan 0.000 0.434 249 E N 3.223 123.478 120.200 0.093 0.000 2.311 249 E HA 0.255 4.605 4.350 -0.000 0.000 0.281 249 E C -1.383 175.277 176.600 0.101 0.000 0.905 249 E CA -0.877 55.587 56.400 0.107 0.000 0.778 249 E CB 1.918 31.703 29.700 0.140 0.000 1.240 249 E HN 0.383 nan 8.360 nan 0.000 0.410 250 Q N 1.343 121.202 119.800 0.098 0.000 2.377 250 Q HA 0.767 5.107 4.340 -0.000 0.000 0.271 250 Q C -1.383 174.701 176.000 0.140 0.000 1.077 250 Q CA -1.103 54.761 55.803 0.101 0.000 0.820 250 Q CB 3.060 31.841 28.738 0.072 0.000 1.347 250 Q HN 0.469 nan 8.270 nan 0.000 0.444 251 V N 1.927 121.948 119.914 0.178 0.000 3.282 251 V HA 0.749 4.869 4.120 -0.000 0.000 0.295 251 V C -2.284 174.022 176.094 0.354 0.000 1.451 251 V CA -0.469 61.977 62.300 0.243 0.000 1.062 251 V CB 2.466 34.370 31.823 0.135 0.000 1.128 251 V HN 0.869 nan 8.190 nan 0.000 0.456 252 Y N 1.606 121.912 120.300 0.009 0.000 2.717 252 Y HA 0.682 5.232 4.550 -0.000 0.000 0.345 252 Y C -0.807 175.077 175.900 -0.027 0.000 1.187 252 Y CA -0.862 57.235 58.100 -0.006 0.000 1.128 252 Y CB 0.819 39.271 38.460 -0.012 0.000 1.360 252 Y HN 1.022 nan 8.280 nan 0.000 0.467 253 V N 0.738 120.517 119.914 -0.224 0.000 2.843 253 V HA 0.457 4.577 4.120 -0.000 0.000 0.305 253 V C 0.578 176.355 176.094 -0.527 0.000 1.065 253 V CA 0.392 62.496 62.300 -0.326 0.000 1.116 253 V CB 1.463 33.188 31.823 -0.164 0.000 0.968 253 V HN 1.109 nan 8.190 nan 0.000 0.487 254 R N 0.862 121.049 120.500 -0.521 0.000 2.507 254 R HA 0.338 4.678 4.340 -0.000 0.000 0.230 254 R C 0.264 176.207 176.300 -0.595 0.000 0.897 254 R CA -0.138 55.632 56.100 -0.550 0.000 1.006 254 R CB 0.521 30.472 30.300 -0.582 0.000 1.341 254 R HN 0.957 nan 8.270 nan 0.000 0.604 255 H N -0.903 117.974 119.070 -0.322 0.000 2.990 255 H HA 0.418 4.974 4.556 0.000 0.000 0.336 255 H C -1.197 173.800 175.328 -0.551 0.000 1.306 255 H CA -0.609 55.258 56.048 -0.301 0.000 1.118 255 H CB 1.719 31.353 29.762 -0.213 0.000 1.856 255 H HN -0.048 nan 8.280 nan 0.000 0.538 256 I N 1.246 121.642 120.570 -0.291 0.000 2.512 256 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 256 I C -0.919 175.081 176.117 -0.195 0.000 1.069 256 I CA -0.605 60.468 61.300 -0.378 0.000 1.056 256 I CB 1.789 39.697 38.000 -0.152 0.000 1.229 256 I HN 0.157 nan 8.210 nan 0.000 0.429 257 W N 3.172 124.194 121.300 -0.464 0.000 2.958 257 W HA 0.697 5.357 4.660 0.000 0.000 0.339 257 W C -0.104 176.198 176.519 -0.361 0.000 1.174 257 W CA -1.043 56.054 57.345 -0.413 0.000 1.064 257 W CB 1.190 30.410 29.460 -0.400 0.000 1.471 257 W HN 0.359 nan 8.180 nan 0.000 0.599 258 T N -0.456 114.197 114.554 0.165 0.000 2.881 258 T HA 0.541 4.891 4.350 -0.000 0.000 0.290 258 T C 0.006 174.809 174.700 0.171 0.000 1.000 258 T CA -0.953 61.203 62.100 0.093 0.000 0.978 258 T CB 2.152 71.036 68.868 0.027 0.000 0.997 258 T HN 0.103 nan 8.240 nan 0.000 0.443 259 R N 1.491 122.078 120.500 0.145 0.000 2.893 259 R HA 0.457 4.797 4.340 -0.000 0.000 0.279 259 R C 1.347 177.630 176.300 -0.028 0.000 1.076 259 R CA -0.053 56.072 56.100 0.041 0.000 1.203 259 R CB -0.198 30.072 30.300 -0.050 0.000 1.137 259 R HN 1.019 nan 8.270 nan 0.000 0.541 260 G N -0.792 107.964 108.800 -0.073 0.000 4.100 260 G HA2 0.256 4.216 3.960 -0.000 0.000 0.294 260 G HA3 0.256 4.216 3.960 -0.000 0.000 0.294 260 G C 0.242 175.095 174.900 -0.078 0.000 1.040 260 G CA 0.061 45.120 45.100 -0.069 0.000 0.829 260 G HN 0.603 nan 8.290 nan 0.000 0.505 261 G N 0.059 108.807 108.800 -0.088 0.000 2.425 261 G HA2 0.427 4.387 3.960 -0.000 0.000 0.302 261 G HA3 0.427 4.387 3.960 -0.000 0.000 0.302 261 G C 0.097 174.955 174.900 -0.071 0.000 1.159 261 G CA -0.136 44.914 45.100 -0.083 0.000 0.865 261 G HN 0.227 nan 8.290 nan 0.000 0.515 262 S N -0.224 115.439 115.700 -0.062 0.000 2.572 262 S HA 0.139 4.609 4.470 -0.000 0.000 0.279 262 S C 0.258 174.825 174.600 -0.056 0.000 1.341 262 S CA -0.151 58.016 58.200 -0.054 0.000 1.043 262 S CB 0.283 63.456 63.200 -0.046 0.000 0.887 262 S HN 0.500 nan 8.310 nan 0.000 0.516 263 E N 2.582 122.750 120.200 -0.053 0.000 2.197 263 E HA 0.245 4.595 4.350 -0.000 0.000 0.281 263 E C 0.086 176.662 176.600 -0.040 0.000 0.995 263 E CA -0.805 55.565 56.400 -0.051 0.000 0.808 263 E CB 1.020 30.687 29.700 -0.054 0.000 1.093 263 E HN 0.466 nan 8.360 nan 0.000 0.394 264 K N 1.786 122.163 120.400 -0.038 0.000 2.374 264 K HA 0.043 4.363 4.320 -0.000 0.000 0.196 264 K C -0.309 176.277 176.600 -0.022 0.000 1.023 264 K CA 0.399 56.669 56.287 -0.029 0.000 1.103 264 K CB 0.354 32.835 32.500 -0.031 0.000 0.848 264 K HN 0.617 nan 8.250 nan 0.000 0.528 265 E N -0.304 119.881 120.200 -0.024 0.000 2.466 265 E HA 0.507 4.857 4.350 -0.000 0.000 0.308 265 E C -1.289 175.305 176.600 -0.010 0.000 0.933 265 E CA -0.568 55.825 56.400 -0.011 0.000 0.800 265 E CB 1.174 30.866 29.700 -0.012 0.000 1.434 265 E HN -0.049 nan 8.360 nan 0.000 0.389 266 A N 3.759 126.580 122.820 0.002 0.000 2.269 266 A HA 0.781 5.101 4.320 -0.000 0.000 0.327 266 A C -2.189 175.427 177.584 0.052 0.000 1.112 266 A CA -1.520 50.519 52.037 0.003 0.000 0.865 266 A CB 0.191 19.181 19.000 -0.017 0.000 1.227 266 A HN 0.612 nan 8.150 nan 0.000 0.498 267 P HA 0.185 nan 4.420 nan 0.000 0.271 267 P C -0.102 177.344 177.300 0.244 0.000 1.226 267 P CA 0.188 63.403 63.100 0.192 0.000 0.765 267 P CB 0.251 32.056 31.700 0.176 0.000 0.835 268 T N 1.949 116.656 114.554 0.255 0.000 2.791 268 T HA 0.002 4.352 4.350 -0.000 0.000 0.323 268 T C 1.867 176.659 174.700 0.153 0.000 1.082 268 T CA 0.782 62.973 62.100 0.152 0.000 1.084 268 T CB -0.041 68.867 68.868 0.068 0.000 0.992 268 T HN 0.600 nan 8.240 nan 0.000 0.547 269 T N -0.627 113.981 114.554 0.090 0.000 2.996 269 T HA -0.164 4.186 4.350 -0.000 0.000 0.271 269 T C 1.356 176.037 174.700 -0.030 0.000 1.126 269 T CA 1.285 63.417 62.100 0.055 0.000 1.103 269 T CB -0.353 68.524 68.868 0.015 0.000 0.870 269 T HN 0.757 nan 8.240 nan 0.000 0.528 270 D N -0.336 119.996 120.400 -0.113 0.000 2.347 270 D HA -0.010 4.630 4.640 -0.000 0.000 0.215 270 D C 1.194 177.299 176.300 -0.324 0.000 0.976 270 D CA 0.273 54.116 54.000 -0.261 0.000 0.884 270 D CB -0.430 40.133 40.800 -0.396 0.000 0.915 270 D HN 0.493 nan 8.370 nan 0.000 0.526 271 F N -0.404 119.571 119.950 0.043 0.000 2.557 271 F HA 0.215 4.742 4.527 -0.000 0.000 0.278 271 F C 0.359 176.214 175.800 0.091 0.000 1.051 271 F CA -0.598 57.438 58.000 0.059 0.000 1.357 271 F CB -0.399 38.646 39.000 0.074 0.000 1.104 271 F HN -0.175 nan 8.300 nan 0.000 0.654 272 Y N 2.152 122.574 120.300 0.203 0.000 2.367 272 Y HA 0.548 5.098 4.550 -0.000 0.000 0.342 272 Y C -0.824 175.116 175.900 0.066 0.000 0.979 272 Y CA -2.003 56.166 58.100 0.115 0.000 1.161 272 Y CB 0.726 39.243 38.460 0.096 0.000 1.155 272 Y HN -0.043 nan 8.280 nan 0.000 0.503 273 L N 7.420 128.276 121.223 -0.612 0.000 2.260 273 L HA 0.378 4.718 4.340 -0.000 0.000 0.289 273 L C -0.052 176.262 176.870 -0.928 0.000 1.057 273 L CA -0.309 54.173 54.840 -0.598 0.000 0.811 273 L CB 0.329 42.241 42.059 -0.244 0.000 1.184 273 L HN 0.749 nan 8.230 nan 0.000 0.429 274 K N 4.284 124.219 120.400 -0.777 0.000 2.286 274 K HA 0.158 4.478 4.320 -0.000 0.000 0.256 274 K C -0.306 176.212 176.600 -0.138 0.000 0.999 274 K CA -0.146 55.907 56.287 -0.389 0.000 0.908 274 K CB 0.454 32.876 32.500 -0.130 0.000 0.981 274 K HN 0.939 nan 8.250 nan 0.000 0.500 275 N N 1.126 119.829 118.700 0.005 0.000 2.629 275 N HA 0.100 4.840 4.740 -0.000 0.000 0.279 275 N C -1.100 174.426 175.510 0.026 0.000 1.344 275 N CA -0.790 52.269 53.050 0.015 0.000 0.789 275 N CB 0.472 38.986 38.487 0.045 0.000 1.508 275 N HN 0.451 nan 8.380 nan 0.000 0.516 276 N N 0.739 119.450 118.700 0.018 0.000 2.412 276 N HA -0.090 4.650 4.740 -0.000 0.000 0.258 276 N C 0.562 176.087 175.510 0.025 0.000 1.236 276 N CA 0.769 53.830 53.050 0.017 0.000 0.882 276 N CB 0.261 38.756 38.487 0.012 0.000 1.066 276 N HN 0.798 nan 8.380 nan 0.000 0.465 277 K N -0.251 120.163 120.400 0.023 0.000 3.426 277 K HA -0.197 4.123 4.320 -0.000 0.000 0.315 277 K C 0.593 177.214 176.600 0.035 0.000 1.293 277 K CA 1.182 57.484 56.287 0.025 0.000 0.955 277 K CB -1.301 31.211 32.500 0.020 0.000 1.238 277 K HN 0.726 nan 8.250 nan 0.000 0.441 278 G N 0.123 108.953 108.800 0.050 0.000 2.508 278 G HA2 0.278 4.238 3.960 -0.000 0.000 0.278 278 G HA3 0.278 4.238 3.960 -0.000 0.000 0.278 278 G C -0.544 174.400 174.900 0.075 0.000 1.389 278 G CA -0.140 45.005 45.100 0.075 0.000 1.050 278 G HN 0.283 nan 8.290 nan 0.000 0.522 279 D N -0.831 119.628 120.400 0.097 0.000 2.248 279 D HA 0.463 5.103 4.640 -0.000 0.000 0.246 279 D C 1.203 177.580 176.300 0.129 0.000 1.027 279 D CA 0.012 54.059 54.000 0.079 0.000 0.853 279 D CB 1.923 42.745 40.800 0.037 0.000 1.243 279 D HN 0.326 nan 8.370 nan 0.000 0.462 280 A N 2.027 124.904 122.820 0.096 0.000 1.892 280 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 280 A C 1.073 178.753 177.584 0.159 0.000 1.188 280 A CA 1.411 53.516 52.037 0.113 0.000 0.631 280 A CB -0.268 18.771 19.000 0.064 0.000 0.822 280 A HN 0.523 nan 8.150 nan 0.000 0.447 281 T N -0.550 114.057 114.554 0.088 0.000 2.912 281 T HA 0.570 4.920 4.350 -0.000 0.000 0.288 281 T C -0.325 174.339 174.700 -0.060 0.000 1.030 281 T CA -0.552 61.577 62.100 0.048 0.000 1.020 281 T CB 1.470 70.353 68.868 0.024 0.000 1.056 281 T HN 0.227 nan 8.240 nan 0.000 0.480 282 L N 2.541 123.658 121.223 -0.176 0.000 2.380 282 L HA 0.322 4.662 4.340 -0.000 0.000 0.273 282 L C 1.292 178.079 176.870 -0.138 0.000 1.138 282 L CA 0.028 54.703 54.840 -0.274 0.000 0.832 282 L CB 0.767 42.593 42.059 -0.389 0.000 1.124 282 L HN 0.700 nan 8.230 nan 0.000 0.454 283 K N 2.586 122.917 120.400 -0.116 0.000 2.387 283 K HA 0.287 4.607 4.320 -0.000 0.000 0.197 283 K C 0.187 176.744 176.600 -0.071 0.000 1.127 283 K CA -0.131 56.111 56.287 -0.075 0.000 0.950 283 K CB 0.626 33.094 32.500 -0.054 0.000 1.017 283 K HN 0.359 nan 8.250 nan 0.000 0.519 284 I N 5.172 125.696 120.570 -0.076 0.000 2.533 284 I HA 0.063 4.233 4.170 -0.000 0.000 0.284 284 I C -2.068 174.006 176.117 -0.072 0.000 1.109 284 I CA -2.398 58.864 61.300 -0.063 0.000 1.412 284 I CB 0.200 38.170 38.000 -0.050 0.000 1.396 284 I HN -0.002 nan 8.210 nan 0.000 0.543 285 P HA -0.006 nan 4.420 nan 0.000 0.266 285 P C -0.341 176.885 177.300 -0.123 0.000 1.193 285 P CA -0.082 62.964 63.100 -0.091 0.000 0.770 285 P CB 0.483 32.129 31.700 -0.091 0.000 0.836 286 S N 1.062 116.674 115.700 -0.147 0.000 2.060 286 S HA 0.398 4.868 4.470 -0.000 0.000 0.156 286 S C -0.402 173.980 174.600 -0.363 0.000 1.690 286 S CA -0.684 57.383 58.200 -0.221 0.000 1.238 286 S CB -0.391 62.787 63.200 -0.037 0.000 1.150 286 S HN 0.177 nan 8.310 nan 0.000 0.437 287 V N 3.806 123.437 119.914 -0.472 0.000 2.409 287 V HA 0.449 4.569 4.120 -0.000 0.000 0.291 287 V C -0.607 175.180 176.094 -0.512 0.000 1.020 287 V CA -0.571 61.523 62.300 -0.344 0.000 0.848 287 V CB 1.083 32.826 31.823 -0.133 0.000 0.990 287 V HN 0.739 nan 8.190 nan 0.000 0.430 288 H N 5.869 124.947 119.070 0.013 0.000 2.697 288 H HA 0.336 4.892 4.556 -0.000 0.000 0.270 288 H C -0.576 174.710 175.328 -0.071 0.000 1.188 288 H CA -0.306 55.710 56.048 -0.053 0.000 1.322 288 H CB 0.799 30.519 29.762 -0.069 0.000 1.405 288 H HN 0.642 nan 8.280 nan 0.000 0.502 289 F N 0.222 120.168 119.950 -0.007 0.000 2.422 289 F HA 0.716 5.243 4.527 -0.000 0.000 0.333 289 F C 0.442 176.172 175.800 -0.117 0.000 1.095 289 F CA -1.195 56.758 58.000 -0.078 0.000 1.038 289 F CB 1.092 39.994 39.000 -0.164 0.000 1.156 289 F HN 0.287 nan 8.300 nan 0.000 0.483 290 G N 1.121 109.782 108.800 -0.232 0.000 2.451 290 G HA2 0.459 4.419 3.960 -0.000 0.000 0.303 290 G HA3 0.459 4.419 3.960 -0.000 0.000 0.303 290 G C -0.982 173.761 174.900 -0.262 0.000 1.166 290 G CA -0.672 44.192 45.100 -0.392 0.000 0.884 290 G HN 1.015 nan 8.290 nan 0.000 0.514 291 S N 1.584 116.968 115.700 -0.526 0.000 2.499 291 S HA 0.552 5.022 4.470 -0.000 0.000 0.279 291 S C -2.315 172.182 174.600 -0.172 0.000 1.219 291 S CA -1.277 56.726 58.200 -0.328 0.000 1.062 291 S CB 1.824 64.624 63.200 -0.666 0.000 0.978 291 S HN 0.463 nan 8.310 nan 0.000 0.489 292 P HA 0.200 nan 4.420 nan 0.000 0.271 292 P C -0.625 176.591 177.300 -0.140 0.000 1.216 292 P CA -0.196 62.876 63.100 -0.047 0.000 0.771 292 P CB 1.045 32.761 31.700 0.026 0.000 0.864 293 S N 1.889 117.441 115.700 -0.248 0.000 2.502 293 S HA 0.638 5.108 4.470 -0.000 0.000 0.304 293 S C -0.014 174.600 174.600 0.023 0.000 1.097 293 S CA -0.674 57.359 58.200 -0.279 0.000 1.045 293 S CB 0.513 63.112 63.200 -1.002 0.000 1.019 293 S HN 0.533 nan 8.310 nan 0.000 0.481 294 G N 2.489 111.348 108.800 0.098 0.000 2.353 294 G HA2 0.434 4.394 3.960 -0.000 0.000 0.284 294 G HA3 0.434 4.394 3.960 -0.000 0.000 0.284 294 G C 0.035 175.062 174.900 0.212 0.000 1.172 294 G CA -0.378 44.809 45.100 0.145 0.000 0.854 294 G HN 0.724 nan 8.290 nan 0.000 0.485 295 S N 0.828 116.637 115.700 0.181 0.000 2.593 295 S HA 0.300 4.770 4.470 -0.000 0.000 0.269 295 S C 0.718 175.360 174.600 0.069 0.000 1.334 295 S CA -0.825 57.436 58.200 0.103 0.000 1.015 295 S CB 0.050 63.275 63.200 0.040 0.000 0.912 295 S HN 0.857 nan 8.310 nan 0.000 0.541 296 L N 3.452 124.696 121.223 0.035 0.000 2.525 296 L HA 0.521 4.861 4.340 -0.000 0.000 0.278 296 L C 0.166 177.056 176.870 0.033 0.000 1.218 296 L CA -0.016 54.843 54.840 0.033 0.000 0.878 296 L CB -0.536 41.531 42.059 0.014 0.000 1.127 296 L HN 0.313 nan 8.230 nan 0.000 0.492 297 V N 3.518 123.454 119.914 0.038 0.000 2.612 297 V HA 0.841 4.961 4.120 -0.000 0.000 0.301 297 V C 0.377 176.491 176.094 0.034 0.000 1.046 297 V CA 0.449 62.774 62.300 0.042 0.000 0.946 297 V CB 1.779 33.632 31.823 0.048 0.000 1.003 297 V HN 1.342 nan 8.190 nan 0.000 0.459 298 S N 2.703 118.425 115.700 0.035 0.000 2.715 298 S HA 0.434 4.904 4.470 -0.000 0.000 0.307 298 S C 0.773 175.394 174.600 0.034 0.000 1.119 298 S CA 0.106 58.323 58.200 0.029 0.000 0.937 298 S CB 1.536 64.749 63.200 0.022 0.000 1.150 298 S HN 0.953 nan 8.310 nan 0.000 0.521 299 T N -1.279 113.291 114.554 0.026 0.000 3.088 299 T HA 0.032 4.382 4.350 -0.000 0.000 0.259 299 T C 0.955 175.672 174.700 0.029 0.000 1.122 299 T CA 1.010 63.126 62.100 0.027 0.000 1.095 299 T CB -0.556 68.323 68.868 0.018 0.000 0.930 299 T HN 0.802 nan 8.240 nan 0.000 0.508 300 D N 0.291 120.707 120.400 0.026 0.000 2.431 300 D HA 0.003 4.643 4.640 -0.000 0.000 0.227 300 D C 1.741 178.058 176.300 0.028 0.000 1.030 300 D CA -0.078 53.935 54.000 0.022 0.000 0.897 300 D CB -0.467 40.342 40.800 0.014 0.000 1.058 300 D HN 0.157 nan 8.370 nan 0.000 0.500 301 N N 1.305 120.026 118.700 0.034 0.000 2.188 301 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 301 N C 0.583 176.125 175.510 0.053 0.000 1.018 301 N CA 0.431 53.504 53.050 0.038 0.000 0.858 301 N CB 0.100 38.611 38.487 0.040 0.000 0.989 301 N HN 0.525 nan 8.380 nan 0.000 0.426 302 Q N 1.614 121.464 119.800 0.083 0.000 2.300 302 Q HA 0.042 4.382 4.340 -0.000 0.000 0.280 302 Q C 0.346 176.400 176.000 0.090 0.000 1.033 302 Q CA 0.127 56.017 55.803 0.145 0.000 0.903 302 Q CB 0.047 28.912 28.738 0.211 0.000 1.195 302 Q HN 0.332 nan 8.270 nan 0.000 0.386 303 I N 0.306 120.848 120.570 -0.048 0.000 2.206 303 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 303 I C -1.332 174.332 176.117 -0.756 0.000 1.156 303 I CA -0.367 60.760 61.300 -0.288 0.000 1.356 303 I CB -0.693 37.127 38.000 -0.299 0.000 1.494 303 I HN 0.460 nan 8.210 nan 0.000 0.601 304 F N 2.132 122.113 119.950 0.052 0.000 2.741 304 F HA 0.353 4.880 4.527 -0.000 0.000 0.313 304 F C 0.708 176.474 175.800 -0.056 0.000 1.153 304 F CA -1.000 57.010 58.000 0.017 0.000 0.931 304 F CB 1.212 40.236 39.000 0.040 0.000 1.335 304 F HN 0.427 nan 8.300 nan 0.000 0.460 305 N N -0.699 118.095 118.700 0.157 0.000 2.863 305 N HA -0.234 4.506 4.740 -0.000 0.000 0.245 305 N C -0.670 174.780 175.510 -0.100 0.000 1.001 305 N CA 0.545 53.607 53.050 0.020 0.000 0.901 305 N CB -0.889 37.621 38.487 0.038 0.000 1.124 305 N HN 0.441 nan 8.380 nan 0.000 0.582 306 R N 1.425 121.792 120.500 -0.221 0.000 2.247 306 R HA 0.288 4.628 4.340 -0.000 0.000 0.329 306 R C -2.514 173.355 176.300 -0.718 0.000 1.014 306 R CA -1.627 54.231 56.100 -0.404 0.000 0.907 306 R CB 0.731 30.772 30.300 -0.432 0.000 1.146 306 R HN 0.054 nan 8.270 nan 0.000 0.499 307 P HA -0.149 nan 4.420 nan 0.000 0.261 307 P C -1.044 175.568 177.300 -1.147 0.000 1.183 307 P CA 0.567 63.166 63.100 -0.834 0.000 0.761 307 P CB 0.390 31.626 31.700 -0.773 0.000 0.785 308 Y N 2.199 122.064 120.300 -0.725 0.000 2.385 308 Y HA 0.230 4.780 4.550 -0.000 0.000 0.341 308 Y C 0.404 175.897 175.900 -0.678 0.000 0.965 308 Y CA -0.699 57.037 58.100 -0.607 0.000 1.180 308 Y CB 0.673 38.876 38.460 -0.430 0.000 1.139 308 Y HN 0.377 nan 8.280 nan 0.000 0.502 309 W N 6.107 127.433 121.300 0.044 0.000 2.358 309 W HA 0.361 5.021 4.660 0.000 0.000 0.307 309 W C -0.653 175.821 176.519 -0.075 0.000 1.203 309 W CA -0.849 56.488 57.345 -0.013 0.000 1.279 309 W CB 0.619 30.210 29.460 0.219 0.000 1.264 309 W HN 0.294 nan 8.180 nan 0.000 0.474 310 L N 5.015 126.206 121.223 -0.054 0.000 2.268 310 L HA 0.313 4.653 4.340 -0.000 0.000 0.289 310 L C -0.315 176.451 176.870 -0.174 0.000 1.064 310 L CA 0.183 54.936 54.840 -0.145 0.000 0.824 310 L CB -0.103 41.825 42.059 -0.217 0.000 1.202 310 L HN 0.476 nan 8.230 nan 0.000 0.433 311 F N 3.394 123.351 119.950 0.013 0.000 2.622 311 F HA 0.372 4.899 4.527 -0.000 0.000 0.288 311 F C 0.722 176.519 175.800 -0.005 0.000 1.120 311 F CA -0.050 57.958 58.000 0.014 0.000 1.423 311 F CB 0.255 39.263 39.000 0.013 0.000 1.127 311 F HN 0.302 nan 8.300 nan 0.000 0.588 312 R N -0.019 120.570 120.500 0.149 0.000 2.515 312 R HA 0.575 4.915 4.340 -0.000 0.000 0.278 312 R C -0.498 175.847 176.300 0.074 0.000 1.107 312 R CA -0.536 55.613 56.100 0.082 0.000 0.945 312 R CB 1.168 31.520 30.300 0.085 0.000 1.219 312 R HN 0.020 nan 8.270 nan 0.000 0.434 313 A N 1.836 124.688 122.820 0.054 0.000 2.251 313 A HA 0.194 4.514 4.320 -0.000 0.000 0.278 313 A C 0.777 178.433 177.584 0.119 0.000 1.206 313 A CA -0.155 51.949 52.037 0.112 0.000 0.822 313 A CB 0.355 19.414 19.000 0.098 0.000 1.187 313 A HN 0.723 nan 8.150 nan 0.000 0.504 314 Q N -0.798 119.097 119.800 0.159 0.000 2.204 314 Q HA 0.440 4.780 4.340 -0.000 0.000 0.209 314 Q C 0.345 176.420 176.000 0.124 0.000 0.861 314 Q CA 0.205 56.089 55.803 0.135 0.000 0.971 314 Q CB 0.133 28.966 28.738 0.159 0.000 1.095 314 Q HN 0.775 nan 8.270 nan 0.000 0.486 315 G N 0.126 108.999 108.800 0.122 0.000 2.788 315 G HA2 0.429 4.389 3.960 -0.000 0.000 0.293 315 G HA3 0.429 4.389 3.960 -0.000 0.000 0.293 315 G C -0.480 174.481 174.900 0.101 0.000 1.392 315 G CA -0.908 44.265 45.100 0.122 0.000 0.810 315 G HN 0.064 nan 8.290 nan 0.000 0.508 316 M N 0.680 120.347 119.600 0.111 0.000 2.628 316 M HA 0.212 4.692 4.480 -0.000 0.000 0.232 316 M C 0.808 177.161 176.300 0.087 0.000 1.128 316 M CA -0.073 55.282 55.300 0.092 0.000 1.040 316 M CB -0.404 32.267 32.600 0.118 0.000 1.608 316 M HN 0.524 nan 8.290 nan 0.000 0.507 317 N N 1.257 120.018 118.700 0.100 0.000 2.800 317 N HA 0.123 4.863 4.740 -0.000 0.000 0.240 317 N C -0.714 174.746 175.510 -0.084 0.000 1.096 317 N CA -0.176 52.903 53.050 0.047 0.000 0.877 317 N CB 0.345 38.924 38.487 0.153 0.000 1.138 317 N HN 0.388 nan 8.380 nan 0.000 0.509 318 N N 2.574 121.193 118.700 -0.136 0.000 3.027 318 N HA 0.103 4.843 4.740 -0.000 0.000 0.309 318 N C 0.441 175.719 175.510 -0.386 0.000 1.222 318 N CA -0.232 52.704 53.050 -0.190 0.000 1.187 318 N CB 0.112 38.528 38.487 -0.118 0.000 1.458 318 N HN 0.569 nan 8.380 nan 0.000 0.535 319 G N 1.268 109.604 108.800 -0.774 0.000 2.289 319 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.280 319 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.280 319 G C -0.299 174.138 174.900 -0.772 0.000 1.089 319 G CA -0.517 43.835 45.100 -1.247 0.000 0.939 319 G HN 0.501 nan 8.290 nan 0.000 0.499 320 I N 0.833 120.995 120.570 -0.680 0.000 2.312 320 I HA 0.522 4.692 4.170 -0.000 0.000 0.290 320 I C 1.040 176.909 176.117 -0.412 0.000 1.008 320 I CA -1.077 59.858 61.300 -0.609 0.000 1.226 320 I CB 1.064 38.431 38.000 -1.054 0.000 1.371 320 I HN 0.450 nan 8.210 nan 0.000 0.468 321 A N 7.831 130.568 122.820 -0.138 0.000 2.981 321 A HA 0.114 4.434 4.320 -0.000 0.000 0.280 321 A C -0.119 177.542 177.584 0.128 0.000 1.743 321 A CA -0.454 51.641 52.037 0.097 0.000 1.430 321 A CB -0.787 18.325 19.000 0.186 0.000 1.085 321 A HN 0.722 nan 8.150 nan 0.000 0.597 322 W N 1.295 122.656 121.300 0.102 0.000 2.210 322 W HA 0.161 4.821 4.660 -0.000 0.000 0.330 322 W C 0.807 177.258 176.519 -0.113 0.000 1.334 322 W CA -0.375 56.932 57.345 -0.063 0.000 1.227 322 W CB 0.333 29.768 29.460 -0.042 0.000 1.178 322 W HN 0.787 nan 8.180 nan 0.000 0.560 323 N N 1.804 120.510 118.700 0.011 0.000 2.850 323 N HA -0.283 4.457 4.740 -0.000 0.000 0.249 323 N C -0.540 174.988 175.510 0.030 0.000 1.060 323 N CA 1.437 54.454 53.050 -0.056 0.000 0.825 323 N CB -1.865 36.625 38.487 0.006 0.000 1.132 323 N HN 0.756 nan 8.380 nan 0.000 0.564 324 N N -1.004 117.749 118.700 0.089 0.000 2.686 324 N HA -0.240 4.500 4.740 -0.000 0.000 0.261 324 N C -1.136 174.433 175.510 0.097 0.000 1.001 324 N CA 0.765 53.898 53.050 0.138 0.000 0.764 324 N CB -0.441 38.121 38.487 0.125 0.000 0.898 324 N HN 0.296 nan 8.380 nan 0.000 0.544 325 L N 0.689 121.970 121.223 0.096 0.000 2.506 325 L HA 0.643 4.983 4.340 -0.000 0.000 0.257 325 L C -1.303 175.605 176.870 0.063 0.000 0.964 325 L CA -0.546 54.318 54.840 0.040 0.000 0.836 325 L CB 2.090 44.183 42.059 0.057 0.000 1.384 325 L HN 0.099 nan 8.230 nan 0.000 0.410 326 L N 2.674 123.859 121.223 -0.063 0.000 2.371 326 L HA 0.582 4.922 4.340 -0.000 0.000 0.262 326 L C -1.569 175.195 176.870 -0.175 0.000 1.006 326 L CA -0.552 54.264 54.840 -0.040 0.000 0.818 326 L CB 2.441 44.417 42.059 -0.137 0.000 1.354 326 L HN 0.418 nan 8.230 nan 0.000 0.415 327 F N 2.644 122.483 119.950 -0.184 0.000 2.499 327 F HA 0.437 4.964 4.527 -0.000 0.000 0.333 327 F C -0.572 175.129 175.800 -0.164 0.000 1.138 327 F CA -0.457 57.411 58.000 -0.220 0.000 0.945 327 F CB 1.836 40.651 39.000 -0.308 0.000 1.181 327 F HN 0.073 nan 8.300 nan 0.000 0.435 328 L N 3.940 125.163 121.223 0.000 0.000 2.294 328 L HA 0.551 4.891 4.340 -0.000 0.000 0.283 328 L C -0.315 176.510 176.870 -0.075 0.000 1.015 328 L CA -0.114 54.762 54.840 0.059 0.000 0.831 328 L CB 1.184 43.403 42.059 0.267 0.000 1.217 328 L HN 0.495 nan 8.230 nan 0.000 0.420 329 T N 4.610 119.111 114.554 -0.089 0.000 2.853 329 T HA 0.532 4.882 4.350 -0.000 0.000 0.317 329 T C -0.397 174.273 174.700 -0.051 0.000 1.059 329 T CA -0.334 61.690 62.100 -0.127 0.000 0.954 329 T CB 0.597 69.383 68.868 -0.137 0.000 0.994 329 T HN 0.254 nan 8.240 nan 0.000 0.479 330 V N 2.749 122.606 119.914 -0.095 0.000 2.444 330 V HA 0.848 4.968 4.120 -0.000 0.000 0.294 330 V C 0.410 176.518 176.094 0.023 0.000 1.022 330 V CA -0.675 61.654 62.300 0.049 0.000 0.850 330 V CB 1.850 33.764 31.823 0.152 0.000 0.992 330 V HN 0.958 nan 8.190 nan 0.000 0.426 331 G N 3.707 112.566 108.800 0.099 0.000 2.701 331 G HA2 0.773 4.733 3.960 -0.000 0.000 0.300 331 G HA3 0.773 4.733 3.960 -0.000 0.000 0.300 331 G C -1.732 173.207 174.900 0.065 0.000 1.410 331 G CA -0.417 44.672 45.100 -0.019 0.000 1.014 331 G HN 0.734 nan 8.290 nan 0.000 0.509 332 D N 0.926 121.356 120.400 0.049 0.000 2.886 332 D HA 0.077 4.717 4.640 -0.000 0.000 0.216 332 D C -0.457 175.859 176.300 0.026 0.000 1.256 332 D CA -0.744 53.308 54.000 0.086 0.000 0.844 332 D CB 1.544 42.482 40.800 0.230 0.000 1.669 332 D HN 0.367 nan 8.370 nan 0.000 0.513 333 N N 0.799 119.511 118.700 0.020 0.000 2.270 333 N HA -0.016 4.724 4.740 -0.000 0.000 0.198 333 N C 0.791 176.319 175.510 0.030 0.000 1.117 333 N CA -0.039 53.016 53.050 0.008 0.000 0.845 333 N CB 0.216 38.696 38.487 -0.012 0.000 0.980 333 N HN 0.303 nan 8.380 nan 0.000 0.486 334 T N 1.055 115.638 114.554 0.048 0.000 2.668 334 T HA -0.029 4.321 4.350 -0.000 0.000 0.262 334 T C 1.747 176.459 174.700 0.020 0.000 1.045 334 T CA 0.972 63.103 62.100 0.051 0.000 1.152 334 T CB 0.086 69.010 68.868 0.092 0.000 0.864 334 T HN 0.131 nan 8.240 nan 0.000 0.419 335 R N 1.250 121.741 120.500 -0.016 0.000 2.083 335 R HA 0.033 4.373 4.340 -0.000 0.000 0.237 335 R C 1.715 177.988 176.300 -0.045 0.000 1.137 335 R CA 0.611 56.676 56.100 -0.057 0.000 0.951 335 R CB -1.472 28.744 30.300 -0.140 0.000 0.851 335 R HN 0.448 nan 8.270 nan 0.000 0.434 336 G N 0.747 109.543 108.800 -0.007 0.000 2.305 336 G HA2 0.150 4.110 3.960 -0.000 0.000 0.243 336 G HA3 0.150 4.110 3.960 -0.000 0.000 0.243 336 G C -0.678 174.262 174.900 0.067 0.000 1.288 336 G CA 0.277 45.411 45.100 0.058 0.000 0.901 336 G HN 0.124 nan 8.290 nan 0.000 0.516 337 T N 2.281 116.854 114.554 0.032 0.000 2.993 337 T HA 0.247 4.597 4.350 -0.000 0.000 0.312 337 T C 0.042 174.799 174.700 0.095 0.000 1.115 337 T CA -0.662 61.475 62.100 0.062 0.000 1.027 337 T CB 1.139 70.019 68.868 0.021 0.000 1.116 337 T HN 0.638 nan 8.240 nan 0.000 0.464 338 N N 1.244 120.049 118.700 0.175 0.000 2.467 338 N HA 0.492 5.232 4.740 -0.000 0.000 0.262 338 N C -1.038 174.577 175.510 0.175 0.000 1.234 338 N CA -0.747 52.440 53.050 0.228 0.000 0.952 338 N CB 0.679 39.329 38.487 0.271 0.000 1.158 338 N HN 0.193 nan 8.380 nan 0.000 0.463 339 L N 1.310 122.656 121.223 0.205 0.000 2.349 339 L HA 0.339 4.679 4.340 -0.000 0.000 0.278 339 L C -0.058 176.941 176.870 0.215 0.000 0.996 339 L CA -0.396 54.539 54.840 0.158 0.000 0.825 339 L CB 1.064 43.180 42.059 0.096 0.000 1.243 339 L HN 0.657 nan 8.230 nan 0.000 0.412 340 T N 3.088 117.724 114.554 0.136 0.000 2.902 340 T HA 0.828 5.178 4.350 -0.000 0.000 0.280 340 T C 0.142 174.908 174.700 0.110 0.000 0.992 340 T CA -0.575 61.581 62.100 0.094 0.000 1.015 340 T CB 1.273 70.159 68.868 0.030 0.000 1.044 340 T HN 0.492 nan 8.240 nan 0.000 0.520 341 I N 0.325 120.969 120.570 0.123 0.000 3.093 341 I HA 0.532 4.702 4.170 -0.000 0.000 0.308 341 I C -0.945 175.231 176.117 0.098 0.000 1.303 341 I CA -1.192 60.185 61.300 0.129 0.000 0.975 341 I CB 2.739 40.861 38.000 0.203 0.000 1.286 341 I HN 0.928 nan 8.210 nan 0.000 0.459 342 S N 1.862 117.606 115.700 0.074 0.000 2.609 342 S HA 0.616 5.086 4.470 -0.000 0.000 0.250 342 S C -1.137 173.487 174.600 0.040 0.000 1.112 342 S CA -0.668 57.571 58.200 0.065 0.000 1.102 342 S CB 0.839 64.104 63.200 0.108 0.000 1.124 342 S HN 0.301 nan 8.310 nan 0.000 0.460 343 V N 2.259 122.157 119.914 -0.027 0.000 2.532 343 V HA 0.860 4.980 4.120 -0.000 0.000 0.295 343 V C 0.960 177.056 176.094 0.005 0.000 1.041 343 V CA -0.650 61.647 62.300 -0.005 0.000 0.926 343 V CB 1.374 33.191 31.823 -0.011 0.000 0.992 343 V HN 1.140 nan 8.190 nan 0.000 0.457 344 A N 2.603 125.441 122.820 0.030 0.000 2.425 344 A HA 0.393 4.713 4.320 -0.000 0.000 0.249 344 A C 1.302 178.891 177.584 0.008 0.000 1.084 344 A CA 0.327 52.387 52.037 0.038 0.000 0.781 344 A CB 0.289 19.310 19.000 0.036 0.000 1.019 344 A HN 1.307 nan 8.150 nan 0.000 0.490 345 S N 0.387 116.084 115.700 -0.005 0.000 2.603 345 S HA -0.007 4.463 4.470 -0.000 0.000 0.229 345 S C 0.107 174.703 174.600 -0.007 0.000 0.972 345 S CA 1.291 59.477 58.200 -0.023 0.000 0.935 345 S CB -0.125 63.047 63.200 -0.048 0.000 0.769 345 S HN 0.681 nan 8.310 nan 0.000 0.536 346 D N -0.351 120.052 120.400 0.004 0.000 2.502 346 D HA 0.320 4.960 4.640 -0.000 0.000 0.232 346 D C 1.362 177.671 176.300 0.014 0.000 1.137 346 D CA 0.769 54.774 54.000 0.008 0.000 0.827 346 D CB 0.745 41.548 40.800 0.006 0.000 1.141 346 D HN 0.433 nan 8.370 nan 0.000 0.517 347 G N 0.161 108.972 108.800 0.019 0.000 2.194 347 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.236 347 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.236 347 G C 0.450 175.362 174.900 0.021 0.000 0.987 347 G CA 0.375 45.489 45.100 0.022 0.000 0.635 347 G HN 0.267 nan 8.290 nan 0.000 0.520 348 T N 3.546 118.112 114.554 0.019 0.000 2.807 348 T HA 0.607 4.957 4.350 -0.000 0.000 0.279 348 T C -2.206 172.506 174.700 0.020 0.000 0.993 348 T CA -0.740 61.370 62.100 0.017 0.000 0.970 348 T CB 2.596 71.472 68.868 0.014 0.000 0.950 348 T HN 0.218 nan 8.240 nan 0.000 0.441 349 P HA 0.044 nan 4.420 nan 0.000 0.263 349 P C -0.475 176.839 177.300 0.023 0.000 1.175 349 P CA -0.134 62.978 63.100 0.020 0.000 0.761 349 P CB 0.460 32.169 31.700 0.015 0.000 0.794 350 L N 2.834 124.075 121.223 0.030 0.000 2.462 350 L HA 0.049 4.389 4.340 -0.000 0.000 0.272 350 L C 1.800 178.691 176.870 0.035 0.000 1.166 350 L CA -0.045 54.817 54.840 0.037 0.000 0.880 350 L CB -0.367 41.725 42.059 0.055 0.000 1.142 350 L HN 0.392 nan 8.230 nan 0.000 0.473 351 T N 0.856 115.428 114.554 0.031 0.000 3.014 351 T HA -0.032 4.318 4.350 -0.000 0.000 0.263 351 T C 0.616 175.340 174.700 0.041 0.000 1.078 351 T CA 0.906 63.024 62.100 0.029 0.000 1.135 351 T CB 0.072 68.953 68.868 0.021 0.000 0.895 351 T HN 0.608 nan 8.240 nan 0.000 0.480 352 E N -0.514 119.717 120.200 0.050 0.000 2.359 352 E HA 0.404 4.754 4.350 -0.000 0.000 0.266 352 E C -1.803 174.864 176.600 0.113 0.000 0.920 352 E CA -0.996 55.448 56.400 0.073 0.000 0.788 352 E CB 1.297 31.027 29.700 0.050 0.000 1.279 352 E HN 0.165 nan 8.360 nan 0.000 0.438 353 Y N 2.544 122.856 120.300 0.021 0.000 2.454 353 Y HA 0.282 4.832 4.550 -0.000 0.000 0.345 353 Y C -1.089 174.863 175.900 0.086 0.000 0.970 353 Y CA -0.293 57.830 58.100 0.039 0.000 1.204 353 Y CB 0.439 38.904 38.460 0.008 0.000 1.122 353 Y HN 0.375 nan 8.280 nan 0.000 0.514 354 D N 2.428 122.565 120.400 -0.437 0.000 2.299 354 D HA 0.188 4.828 4.640 -0.000 0.000 0.243 354 D C 0.479 176.514 176.300 -0.442 0.000 0.982 354 D CA -0.214 53.574 54.000 -0.353 0.000 0.924 354 D CB 2.187 42.896 40.800 -0.151 0.000 1.238 354 D HN 0.606 nan 8.370 nan 0.000 0.484 355 S N -0.837 114.676 115.700 -0.312 0.000 2.527 355 S HA -0.089 4.381 4.470 -0.000 0.000 0.222 355 S C 1.598 175.960 174.600 -0.396 0.000 0.985 355 S CA 0.280 58.299 58.200 -0.302 0.000 0.921 355 S CB -0.020 63.085 63.200 -0.158 0.000 0.772 355 S HN 0.471 nan 8.310 nan 0.000 0.529 356 S N 1.291 116.824 115.700 -0.278 0.000 2.497 356 S HA 0.219 4.689 4.470 -0.000 0.000 0.221 356 S C 1.659 176.128 174.600 -0.218 0.000 1.037 356 S CA -0.366 57.690 58.200 -0.241 0.000 0.920 356 S CB -0.092 63.020 63.200 -0.145 0.000 0.800 356 S HN 0.141 nan 8.310 nan 0.000 0.505 357 K N 1.995 122.308 120.400 -0.145 0.000 2.057 357 K HA 0.075 4.395 4.320 -0.000 0.000 0.206 357 K C 0.593 177.201 176.600 0.013 0.000 1.050 357 K CA 0.655 56.919 56.287 -0.038 0.000 0.935 357 K CB -0.686 31.831 32.500 0.030 0.000 0.715 357 K HN 0.742 nan 8.250 nan 0.000 0.439 358 F N 1.343 121.224 119.950 -0.116 0.000 2.405 358 F HA 0.370 4.897 4.527 -0.000 0.000 0.355 358 F C -0.473 175.245 175.800 -0.136 0.000 1.121 358 F CA -1.205 56.733 58.000 -0.102 0.000 1.112 358 F CB 0.162 39.130 39.000 -0.053 0.000 1.126 358 F HN -0.189 nan 8.300 nan 0.000 0.481 359 N N 3.305 121.910 118.700 -0.157 0.000 2.419 359 N HA 0.356 5.096 4.740 -0.000 0.000 0.264 359 N C -1.123 174.174 175.510 -0.354 0.000 1.031 359 N CA -0.847 52.005 53.050 -0.331 0.000 0.951 359 N CB 1.978 40.194 38.487 -0.452 0.000 1.101 359 N HN 0.452 nan 8.380 nan 0.000 0.488 360 V N 3.590 123.365 119.914 -0.231 0.000 2.455 360 V HA 0.108 4.228 4.120 -0.000 0.000 0.273 360 V C -0.198 175.890 176.094 -0.010 0.000 1.045 360 V CA 0.039 62.289 62.300 -0.083 0.000 0.976 360 V CB -0.545 31.270 31.823 -0.013 0.000 0.993 360 V HN 0.608 nan 8.190 nan 0.000 0.475 361 Y N 3.242 123.586 120.300 0.073 0.000 2.568 361 Y HA 0.535 5.085 4.550 -0.000 0.000 0.327 361 Y C 0.246 176.258 175.900 0.187 0.000 1.163 361 Y CA -1.061 57.107 58.100 0.114 0.000 1.219 361 Y CB 2.040 40.562 38.460 0.102 0.000 1.308 361 Y HN 0.554 nan 8.280 nan 0.000 0.503 362 H N 2.008 121.271 119.070 0.321 0.000 3.172 362 H HA 0.388 4.944 4.556 -0.000 0.000 0.322 362 H C -1.227 174.223 175.328 0.203 0.000 1.003 362 H CA -1.021 55.185 56.048 0.263 0.000 1.466 362 H CB 0.567 30.533 29.762 0.339 0.000 1.673 362 H HN 0.468 nan 8.280 nan 0.000 0.512 363 R N 2.629 123.314 120.500 0.308 0.000 2.686 363 R HA 0.280 4.620 4.340 -0.000 0.000 0.283 363 R C -1.311 175.096 176.300 0.178 0.000 0.978 363 R CA -0.835 55.368 56.100 0.173 0.000 0.897 363 R CB 1.860 32.237 30.300 0.128 0.000 1.192 363 R HN 0.757 nan 8.270 nan 0.000 0.457 364 H N 1.176 120.243 119.070 -0.005 0.000 2.895 364 H HA 0.714 5.270 4.556 -0.000 0.000 0.373 364 H C -1.251 174.067 175.328 -0.017 0.000 1.174 364 H CA -0.703 55.330 56.048 -0.025 0.000 1.144 364 H CB 1.755 31.459 29.762 -0.096 0.000 1.793 364 H HN 0.452 nan 8.280 nan 0.000 0.551 365 M N 3.127 122.520 119.600 -0.344 0.000 2.324 365 M HA 0.351 4.831 4.480 -0.000 0.000 0.288 365 M C -1.510 174.669 176.300 -0.202 0.000 1.097 365 M CA -0.775 54.453 55.300 -0.120 0.000 0.928 365 M CB 2.668 35.228 32.600 -0.067 0.000 1.648 365 M HN 0.454 nan 8.290 nan 0.000 0.460 366 E N 2.205 122.403 120.200 -0.003 0.000 2.199 366 E HA 0.482 4.832 4.350 -0.000 0.000 0.269 366 E C -1.431 175.138 176.600 -0.052 0.000 0.899 366 E CA -0.514 55.861 56.400 -0.043 0.000 0.772 366 E CB 2.970 32.755 29.700 0.142 0.000 1.155 366 E HN 0.710 nan 8.360 nan 0.000 0.408 367 E N 2.658 122.679 120.200 -0.298 0.000 2.234 367 E HA 0.439 4.789 4.350 -0.000 0.000 0.266 367 E C -1.464 174.816 176.600 -0.534 0.000 0.877 367 E CA -0.470 55.787 56.400 -0.238 0.000 0.758 367 E CB 1.042 30.666 29.700 -0.127 0.000 1.170 367 E HN 0.345 nan 8.360 nan 0.000 0.415 368 Y N 1.851 122.128 120.300 -0.039 0.000 2.605 368 Y HA 0.528 5.078 4.550 -0.000 0.000 0.343 368 Y C -0.236 175.562 175.900 -0.170 0.000 1.036 368 Y CA -1.006 57.031 58.100 -0.106 0.000 1.065 368 Y CB 2.181 40.580 38.460 -0.101 0.000 1.288 368 Y HN 0.400 nan 8.280 nan 0.000 0.481 369 K N 1.452 121.856 120.400 0.007 0.000 2.502 369 K HA 0.737 5.057 4.320 -0.000 0.000 0.257 369 K C -2.177 174.357 176.600 -0.109 0.000 0.938 369 K CA -0.571 55.672 56.287 -0.074 0.000 0.819 369 K CB 1.772 34.251 32.500 -0.036 0.000 1.333 369 K HN 0.695 nan 8.250 nan 0.000 0.434 370 L N 2.298 123.430 121.223 -0.153 0.000 2.385 370 L HA 0.764 5.104 4.340 -0.000 0.000 0.273 370 L C -0.930 175.830 176.870 -0.183 0.000 0.990 370 L CA -0.983 53.751 54.840 -0.178 0.000 0.821 370 L CB 2.097 44.101 42.059 -0.091 0.000 1.279 370 L HN 0.764 nan 8.230 nan 0.000 0.412 371 A N 3.084 125.638 122.820 -0.444 0.000 2.381 371 A HA 0.882 5.202 4.320 -0.000 0.000 0.299 371 A C -1.441 175.709 177.584 -0.723 0.000 1.049 371 A CA -0.294 51.505 52.037 -0.397 0.000 0.715 371 A CB 0.951 19.840 19.000 -0.185 0.000 1.222 371 A HN 0.464 nan 8.150 nan 0.000 0.428 372 F N 1.844 121.598 119.950 -0.327 0.000 2.563 372 F HA 0.602 5.129 4.527 -0.000 0.000 0.316 372 F C 0.100 175.736 175.800 -0.272 0.000 1.076 372 F CA -1.040 56.819 58.000 -0.235 0.000 0.921 372 F CB 1.951 40.823 39.000 -0.213 0.000 1.209 372 F HN 0.276 nan 8.300 nan 0.000 0.462 373 I N 4.702 125.318 120.570 0.077 0.000 2.503 373 I HA 0.276 4.446 4.170 -0.000 0.000 0.277 373 I C -0.527 175.627 176.117 0.061 0.000 1.078 373 I CA -0.234 61.110 61.300 0.074 0.000 1.184 373 I CB 0.174 38.329 38.000 0.258 0.000 1.353 373 I HN 0.417 nan 8.210 nan 0.000 0.490 374 L N 5.169 126.346 121.223 -0.076 0.000 2.421 374 L HA 0.509 4.849 4.340 -0.000 0.000 0.263 374 L C 0.560 177.359 176.870 -0.119 0.000 1.122 374 L CA -0.544 54.196 54.840 -0.166 0.000 0.804 374 L CB 0.789 42.512 42.059 -0.560 0.000 1.150 374 L HN 0.526 nan 8.230 nan 0.000 0.457 375 E N 1.011 121.171 120.200 -0.067 0.000 2.369 375 E HA 0.566 4.916 4.350 -0.000 0.000 0.270 375 E C -1.463 175.236 176.600 0.164 0.000 0.909 375 E CA -1.045 55.262 56.400 -0.154 0.000 0.775 375 E CB 2.174 31.540 29.700 -0.557 0.000 1.270 375 E HN 0.248 nan 8.360 nan 0.000 0.445 376 L N 1.685 122.977 121.223 0.114 0.000 2.371 376 L HA 0.459 4.799 4.340 -0.000 0.000 0.272 376 L C -0.977 175.841 176.870 -0.087 0.000 1.124 376 L CA -0.131 54.717 54.840 0.014 0.000 0.816 376 L CB 0.794 42.854 42.059 0.001 0.000 1.129 376 L HN 0.883 nan 8.230 nan 0.000 0.448 377 C N 1.304 120.517 119.300 -0.146 0.000 2.716 377 C HA 0.668 5.128 4.460 -0.000 0.000 0.366 377 C C -0.203 174.694 174.990 -0.156 0.000 1.073 377 C CA -1.008 57.935 59.018 -0.124 0.000 1.260 377 C CB 0.257 27.933 27.740 -0.108 0.000 1.755 377 C HN 0.859 nan 8.230 nan 0.000 0.475 378 S N 1.960 117.574 115.700 -0.143 0.000 2.452 378 S HA 0.631 5.101 4.470 -0.000 0.000 0.284 378 S C -0.016 174.499 174.600 -0.142 0.000 1.171 378 S CA -0.417 57.659 58.200 -0.208 0.000 1.064 378 S CB 0.907 63.993 63.200 -0.189 0.000 0.967 378 S HN 2.110 nan 8.310 nan 0.000 0.484 379 V N 1.038 120.845 119.914 -0.179 0.000 2.509 379 V HA 0.525 4.645 4.120 -0.000 0.000 0.284 379 V C 0.060 176.058 176.094 -0.160 0.000 1.047 379 V CA -0.745 61.510 62.300 -0.075 0.000 0.952 379 V CB 0.517 32.310 31.823 -0.049 0.000 0.988 379 V HN 0.910 nan 8.190 nan 0.000 0.469 380 E N 4.063 124.225 120.200 -0.063 0.000 2.392 380 E HA 0.365 4.715 4.350 -0.000 0.000 0.259 380 E C -0.616 175.918 176.600 -0.111 0.000 1.108 380 E CA -0.479 55.876 56.400 -0.074 0.000 0.916 380 E CB 1.091 30.782 29.700 -0.014 0.000 0.989 380 E HN 0.615 nan 8.360 nan 0.000 0.432 381 I N 2.721 123.228 120.570 -0.105 0.000 2.833 381 I HA 0.138 4.308 4.170 -0.000 0.000 0.286 381 I C -0.357 175.723 176.117 -0.063 0.000 1.287 381 I CA -0.131 61.103 61.300 -0.111 0.000 1.046 381 I CB 0.183 38.101 38.000 -0.136 0.000 1.612 381 I HN 0.324 nan 8.210 nan 0.000 0.585 382 T N 2.001 116.530 114.554 -0.043 0.000 2.928 382 T HA 0.461 4.811 4.350 -0.000 0.000 0.284 382 T C 1.605 176.293 174.700 -0.020 0.000 1.008 382 T CA -0.028 62.058 62.100 -0.022 0.000 1.057 382 T CB 2.309 71.174 68.868 -0.006 0.000 1.018 382 T HN 0.528 nan 8.240 nan 0.000 0.493 383 A N 1.758 124.571 122.820 -0.012 0.000 1.915 383 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 383 A C 2.242 179.825 177.584 -0.000 0.000 1.198 383 A CA 2.496 54.529 52.037 -0.008 0.000 0.647 383 A CB -0.983 18.016 19.000 -0.002 0.000 0.825 383 A HN 0.941 nan 8.150 nan 0.000 0.456 384 Q N -0.571 119.234 119.800 0.008 0.000 2.020 384 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 384 Q C 2.154 178.176 176.000 0.036 0.000 0.982 384 Q CA 2.974 58.792 55.803 0.024 0.000 0.838 384 Q CB -0.512 28.241 28.738 0.026 0.000 0.899 384 Q HN 0.760 nan 8.270 nan 0.000 0.423 385 T N -1.786 112.777 114.554 0.014 0.000 2.777 385 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 385 T C 1.933 176.604 174.700 -0.048 0.000 1.040 385 T CA 1.268 63.358 62.100 -0.015 0.000 1.141 385 T CB -0.772 68.076 68.868 -0.034 0.000 0.868 385 T HN 0.145 nan 8.240 nan 0.000 0.444 386 V N 2.196 122.079 119.914 -0.051 0.000 2.231 386 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 386 V C 3.103 179.171 176.094 -0.042 0.000 1.054 386 V CA 2.295 64.559 62.300 -0.060 0.000 1.015 386 V CB -1.450 30.346 31.823 -0.045 0.000 0.638 386 V HN 0.736 nan 8.190 nan 0.000 0.444 387 S N -0.235 115.456 115.700 -0.015 0.000 2.377 387 S HA -0.428 4.042 4.470 -0.000 0.000 0.224 387 S C 2.065 176.652 174.600 -0.021 0.000 1.042 387 S CA 2.634 60.827 58.200 -0.011 0.000 1.086 387 S CB -0.768 62.440 63.200 0.013 0.000 0.995 387 S HN 0.818 nan 8.310 nan 0.000 0.428 388 H N 1.168 120.203 119.070 -0.060 0.000 2.337 388 H HA -0.165 4.391 4.556 0.000 0.000 0.288 388 H C 1.830 177.108 175.328 -0.083 0.000 1.117 388 H CA 2.468 58.483 56.048 -0.054 0.000 1.205 388 H CB -0.780 28.953 29.762 -0.048 0.000 1.353 388 H HN 0.472 nan 8.280 nan 0.000 0.480 389 L N 0.173 121.239 121.223 -0.262 0.000 2.353 389 L HA -0.179 4.161 4.340 -0.000 0.000 0.220 389 L C 2.562 179.271 176.870 -0.270 0.000 1.133 389 L CA 0.755 55.402 54.840 -0.321 0.000 0.798 389 L CB -0.392 41.516 42.059 -0.251 0.000 0.922 389 L HN 0.381 nan 8.230 nan 0.000 0.445 390 Q N -0.012 119.670 119.800 -0.198 0.000 2.077 390 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 390 Q C 2.273 178.181 176.000 -0.153 0.000 0.989 390 Q CA 1.969 57.686 55.803 -0.143 0.000 0.853 390 Q CB -0.591 28.088 28.738 -0.097 0.000 0.907 390 Q HN 0.580 nan 8.270 nan 0.000 0.418 391 G N -0.055 108.630 108.800 -0.192 0.000 2.603 391 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.214 391 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.214 391 G C 1.443 176.242 174.900 -0.168 0.000 1.140 391 G CA 0.197 45.203 45.100 -0.157 0.000 0.800 391 G HN 0.266 nan 8.290 nan 0.000 0.533 392 L N 0.677 121.745 121.223 -0.259 0.000 2.027 392 L HA 0.388 4.728 4.340 -0.000 0.000 0.206 392 L C 1.068 177.852 176.870 -0.142 0.000 1.074 392 L CA 1.473 56.208 54.840 -0.175 0.000 0.745 392 L CB -0.141 41.801 42.059 -0.196 0.000 0.898 392 L HN 0.364 nan 8.230 nan 0.000 0.433 393 M N -3.628 115.852 119.600 -0.201 0.000 2.325 393 M HA 0.384 4.864 4.480 -0.000 0.000 0.285 393 M C -2.424 173.772 176.300 -0.172 0.000 1.119 393 M CA -1.345 53.848 55.300 -0.179 0.000 0.959 393 M CB 1.491 33.948 32.600 -0.239 0.000 1.737 393 M HN -0.361 nan 8.290 nan 0.000 0.486 394 P HA -0.077 nan 4.420 nan 0.000 0.217 394 P C 1.085 178.322 177.300 -0.105 0.000 1.151 394 P CA 1.930 64.971 63.100 -0.098 0.000 0.828 394 P CB 0.102 31.762 31.700 -0.068 0.000 0.788 395 S N -0.123 115.508 115.700 -0.114 0.000 2.377 395 S HA -0.051 4.419 4.470 -0.000 0.000 0.223 395 S C 2.189 176.682 174.600 -0.178 0.000 1.030 395 S CA 0.722 58.857 58.200 -0.108 0.000 0.970 395 S CB -1.746 61.416 63.200 -0.063 0.000 0.830 395 S HN 0.007 nan 8.310 nan 0.000 0.473 396 V N 1.887 121.620 119.914 -0.301 0.000 2.720 396 V HA 0.050 4.170 4.120 -0.000 0.000 0.256 396 V C 1.878 177.740 176.094 -0.386 0.000 1.082 396 V CA 1.298 63.276 62.300 -0.537 0.000 1.101 396 V CB -0.659 30.619 31.823 -0.908 0.000 0.693 396 V HN 0.558 nan 8.190 nan 0.000 0.479 397 L N 0.298 121.417 121.223 -0.174 0.000 2.418 397 L HA -0.031 4.309 4.340 -0.000 0.000 0.218 397 L C 2.542 179.426 176.870 0.023 0.000 1.125 397 L CA 1.398 56.238 54.840 0.001 0.000 0.835 397 L CB -0.417 41.620 42.059 -0.036 0.000 0.953 397 L HN 0.576 nan 8.230 nan 0.000 0.454 398 E N -0.094 120.086 120.200 -0.033 0.000 2.060 398 E HA -0.147 4.203 4.350 -0.000 0.000 0.189 398 E C 1.454 178.064 176.600 0.016 0.000 0.974 398 E CA 0.766 57.160 56.400 -0.009 0.000 0.808 398 E CB -0.194 29.489 29.700 -0.028 0.000 0.768 398 E HN 0.368 nan 8.360 nan 0.000 0.453 399 N N 0.447 119.136 118.700 -0.019 0.000 2.188 399 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 399 N C 1.330 176.920 175.510 0.132 0.000 1.018 399 N CA 0.985 54.041 53.050 0.009 0.000 0.858 399 N CB -0.348 38.097 38.487 -0.071 0.000 0.989 399 N HN 0.361 nan 8.380 nan 0.000 0.426 400 W N 2.386 123.671 121.300 -0.025 0.000 2.611 400 W HA -0.043 4.617 4.660 0.000 0.000 0.251 400 W C 0.295 176.796 176.519 -0.031 0.000 1.265 400 W CA 0.620 57.945 57.345 -0.033 0.000 1.295 400 W CB -0.851 28.573 29.460 -0.061 0.000 1.129 400 W HN 0.384 nan 8.180 nan 0.000 0.630 401 E N -1.029 119.276 120.200 0.176 0.000 2.210 401 E HA -0.280 4.070 4.350 -0.000 0.000 0.201 401 E C 0.252 176.893 176.600 0.067 0.000 1.339 401 E CA 0.764 57.220 56.400 0.092 0.000 0.699 401 E CB -1.872 27.872 29.700 0.073 0.000 1.126 401 E HN 0.395 nan 8.360 nan 0.000 0.355 402 I N -0.217 120.394 120.570 0.068 0.000 4.181 402 I HA 0.318 4.488 4.170 -0.000 0.000 0.331 402 I C 1.106 177.230 176.117 0.013 0.000 1.312 402 I CA 0.400 61.718 61.300 0.030 0.000 1.146 402 I CB 1.123 39.140 38.000 0.028 0.000 1.074 402 I HN 0.413 nan 8.210 nan 0.000 0.402 403 G N 0.591 109.399 108.800 0.014 0.000 2.702 403 G HA2 0.576 4.536 3.960 -0.000 0.000 0.296 403 G HA3 0.576 4.536 3.960 -0.000 0.000 0.296 403 G C -1.712 173.187 174.900 -0.001 0.000 1.463 403 G CA -0.290 44.811 45.100 0.001 0.000 0.890 403 G HN -0.232 nan 8.290 nan 0.000 0.534 404 V N 1.721 121.634 119.914 -0.003 0.000 2.971 404 V HA 0.362 4.482 4.120 -0.000 0.000 0.309 404 V C 0.539 176.629 176.094 -0.006 0.000 1.130 404 V CA -0.794 61.503 62.300 -0.004 0.000 0.964 404 V CB 2.008 33.831 31.823 0.000 0.000 1.029 404 V HN 0.743 nan 8.190 nan 0.000 0.427 405 Q N 1.783 121.578 119.800 -0.008 0.000 2.084 405 Q HA 0.051 4.391 4.340 -0.000 0.000 0.202 405 Q C -1.440 174.556 176.000 -0.005 0.000 0.978 405 Q CA 1.436 57.234 55.803 -0.008 0.000 0.844 405 Q CB -0.668 28.064 28.738 -0.010 0.000 0.898 405 Q HN 0.712 nan 8.270 nan 0.000 0.426 406 P HA 0.368 nan 4.420 nan 0.000 0.328 406 P C -2.855 174.445 177.300 0.000 0.000 1.359 406 P CA -1.991 61.108 63.100 -0.002 0.000 1.283 406 P CB 2.316 34.016 31.700 -0.001 0.000 2.072 407 P HA 0.057 nan 4.420 nan 0.000 0.268 407 P C 0.727 178.030 177.300 0.004 0.000 1.205 407 P CA 0.270 63.371 63.100 0.002 0.000 0.771 407 P CB 0.415 32.116 31.700 0.002 0.000 0.858 408 T N 1.202 115.759 114.554 0.005 0.000 2.746 408 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 408 T C 1.914 176.618 174.700 0.006 0.000 1.039 408 T CA 2.250 64.353 62.100 0.006 0.000 1.142 408 T CB -0.560 68.313 68.868 0.008 0.000 0.866 408 T HN 0.652 nan 8.240 nan 0.000 0.444 409 S N 1.460 117.164 115.700 0.006 0.000 2.368 409 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 409 S C 2.264 176.867 174.600 0.005 0.000 1.029 409 S CA 1.341 59.544 58.200 0.005 0.000 0.988 409 S CB -0.759 62.444 63.200 0.005 0.000 0.838 409 S HN 0.428 nan 8.310 nan 0.000 0.462 410 S N 1.061 116.764 115.700 0.004 0.000 2.442 410 S HA 0.038 4.508 4.470 -0.000 0.000 0.236 410 S C 0.804 175.407 174.600 0.005 0.000 1.007 410 S CA 0.159 58.362 58.200 0.004 0.000 0.965 410 S CB -0.804 62.397 63.200 0.003 0.000 0.773 410 S HN 0.451 nan 8.310 nan 0.000 0.504 411 I N 2.643 123.217 120.570 0.006 0.000 2.618 411 I HA 0.115 4.285 4.170 -0.000 0.000 0.284 411 I C 0.253 176.375 176.117 0.009 0.000 1.146 411 I CA 0.099 61.403 61.300 0.007 0.000 1.425 411 I CB 0.298 38.302 38.000 0.007 0.000 1.383 411 I HN 0.286 nan 8.210 nan 0.000 0.562 412 L N 7.014 128.244 121.223 0.011 0.000 2.283 412 L HA 0.149 4.489 4.340 -0.000 0.000 0.287 412 L C 0.072 176.954 176.870 0.020 0.000 1.073 412 L CA -0.429 54.419 54.840 0.013 0.000 0.822 412 L CB 0.409 42.475 42.059 0.012 0.000 1.186 412 L HN 0.539 nan 8.230 nan 0.000 0.436 413 E N 2.404 122.618 120.200 0.023 0.000 2.200 413 E HA 0.198 4.548 4.350 -0.000 0.000 0.283 413 E C -1.062 175.567 176.600 0.048 0.000 1.015 413 E CA -0.512 55.907 56.400 0.032 0.000 0.819 413 E CB 0.795 30.512 29.700 0.029 0.000 1.081 413 E HN 0.275 nan 8.360 nan 0.000 0.397 414 D N 2.423 122.867 120.400 0.072 0.000 2.352 414 D HA 0.149 4.789 4.640 -0.000 0.000 0.245 414 D C -0.666 175.742 176.300 0.180 0.000 1.224 414 D CA 0.004 54.074 54.000 0.116 0.000 0.879 414 D CB 0.662 41.558 40.800 0.161 0.000 1.057 414 D HN 0.164 nan 8.370 nan 0.000 0.491 415 T N 2.406 117.041 114.554 0.136 0.000 2.794 415 T HA 0.322 4.672 4.350 -0.000 0.000 0.280 415 T C -0.169 174.630 174.700 0.165 0.000 0.987 415 T CA -0.505 61.694 62.100 0.165 0.000 0.993 415 T CB 0.602 69.515 68.868 0.075 0.000 0.939 415 T HN 0.096 nan 8.240 nan 0.000 0.449 416 Y N 1.495 121.810 120.300 0.025 0.000 2.496 416 Y HA 0.681 5.231 4.550 -0.000 0.000 0.325 416 Y C 0.796 176.729 175.900 0.056 0.000 1.271 416 Y CA -1.475 56.651 58.100 0.043 0.000 1.368 416 Y CB 1.014 39.500 38.460 0.043 0.000 1.415 416 Y HN 0.458 nan 8.280 nan 0.000 0.527 417 R N -0.218 120.414 120.500 0.220 0.000 2.771 417 R HA 0.339 4.679 4.340 -0.000 0.000 0.274 417 R C -1.759 174.759 176.300 0.363 0.000 0.987 417 R CA -0.734 55.484 56.100 0.198 0.000 0.908 417 R CB 0.801 31.221 30.300 0.200 0.000 1.213 417 R HN 0.669 nan 8.270 nan 0.000 0.468 418 Y N 1.576 121.907 120.300 0.052 0.000 2.987 418 Y HA -0.216 4.334 4.550 -0.000 0.000 0.177 418 Y C -0.262 175.676 175.900 0.064 0.000 1.560 418 Y CA 0.354 58.481 58.100 0.046 0.000 0.893 418 Y CB -1.432 37.050 38.460 0.037 0.000 1.372 418 Y HN 0.453 nan 8.280 nan 0.000 0.397 419 I N 2.114 122.787 120.570 0.172 0.000 2.436 419 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 419 I C 0.508 176.679 176.117 0.089 0.000 1.083 419 I CA 0.577 61.951 61.300 0.125 0.000 1.372 419 I CB 1.113 39.156 38.000 0.072 0.000 1.408 419 I HN 0.600 nan 8.210 nan 0.000 0.516 420 E N 2.988 123.236 120.200 0.079 0.000 2.415 420 E HA 0.171 4.521 4.350 -0.000 0.000 0.271 420 E C 0.486 177.106 176.600 0.034 0.000 1.094 420 E CA -0.194 56.238 56.400 0.054 0.000 0.881 420 E CB 1.228 30.971 29.700 0.070 0.000 1.581 420 E HN 0.476 nan 8.360 nan 0.000 0.460 421 S N -0.182 115.531 115.700 0.021 0.000 2.368 421 S HA 0.030 4.500 4.470 -0.000 0.000 0.225 421 S C -1.363 173.244 174.600 0.011 0.000 1.030 421 S CA 0.403 58.608 58.200 0.009 0.000 0.999 421 S CB -1.188 62.016 63.200 0.006 0.000 0.844 421 S HN 0.451 nan 8.310 nan 0.000 0.459 422 P HA 0.391 nan 4.420 nan 0.000 0.271 422 P C 0.139 177.456 177.300 0.029 0.000 1.233 422 P CA 0.840 63.949 63.100 0.014 0.000 0.764 422 P CB 0.639 32.342 31.700 0.005 0.000 0.825 423 A N 2.136 124.973 122.820 0.029 0.000 2.783 423 A HA -0.138 4.182 4.320 -0.000 0.000 0.292 423 A C 0.288 177.932 177.584 0.100 0.000 1.495 423 A CA 1.394 53.463 52.037 0.053 0.000 0.787 423 A CB -2.525 16.504 19.000 0.049 0.000 1.017 423 A HN 0.580 nan 8.150 nan 0.000 0.516 424 T N -0.941 113.641 114.554 0.047 0.000 2.894 424 T HA 0.477 4.827 4.350 -0.000 0.000 0.309 424 T C -0.323 174.283 174.700 -0.155 0.000 1.208 424 T CA -0.351 61.746 62.100 -0.005 0.000 1.016 424 T CB 1.605 70.522 68.868 0.082 0.000 1.192 424 T HN 0.635 nan 8.240 nan 0.000 0.491 425 K N 1.138 121.299 120.400 -0.399 0.000 2.326 425 K HA 0.481 4.801 4.320 -0.000 0.000 0.275 425 K C -0.321 176.166 176.600 -0.188 0.000 1.018 425 K CA -0.475 55.623 56.287 -0.315 0.000 0.962 425 K CB 0.084 32.313 32.500 -0.453 0.000 0.953 425 K HN 0.840 nan 8.250 nan 0.000 0.475 426 C N 1.227 120.456 119.300 -0.117 0.000 2.797 426 C HA 0.803 5.263 4.460 -0.000 0.000 0.306 426 C C 0.352 175.307 174.990 -0.058 0.000 1.207 426 C CA -0.276 58.700 59.018 -0.071 0.000 1.507 426 C CB 0.284 27.997 27.740 -0.047 0.000 2.028 426 C HN 1.126 nan 8.230 nan 0.000 0.475 427 A N 2.037 124.831 122.820 -0.043 0.000 2.869 427 A HA -0.094 4.226 4.320 -0.000 0.000 0.280 427 A C 0.854 178.416 177.584 -0.037 0.000 1.458 427 A CA 1.059 53.076 52.037 -0.034 0.000 0.776 427 A CB -2.241 16.741 19.000 -0.030 0.000 1.028 427 A HN 2.470 nan 8.150 nan 0.000 0.547 428 S N -0.804 114.870 115.700 -0.043 0.000 2.561 428 S HA 0.315 4.785 4.470 -0.000 0.000 0.245 428 S C 0.186 174.768 174.600 -0.029 0.000 1.001 428 S CA -0.214 57.962 58.200 -0.041 0.000 1.002 428 S CB 0.011 63.178 63.200 -0.055 0.000 0.805 428 S HN 0.533 nan 8.310 nan 0.000 0.458 429 N N 1.037 119.722 118.700 -0.024 0.000 2.476 429 N HA 0.468 5.208 4.740 -0.000 0.000 0.275 429 N C 0.775 176.275 175.510 -0.016 0.000 1.190 429 N CA -0.400 52.640 53.050 -0.017 0.000 0.977 429 N CB 1.408 39.886 38.487 -0.014 0.000 1.200 429 N HN 0.068 nan 8.380 nan 0.000 0.515 430 V N -1.116 118.790 119.914 -0.013 0.000 2.831 430 V HA -0.247 3.873 4.120 -0.000 0.000 0.160 430 V C -0.221 175.863 176.094 -0.015 0.000 0.520 430 V CA 1.040 63.332 62.300 -0.014 0.000 1.236 430 V CB -2.175 29.639 31.823 -0.016 0.000 1.392 430 V HN 0.591 nan 8.190 nan 0.000 1.091 431 I N 0.024 120.585 120.570 -0.015 0.000 2.969 431 I HA 0.523 4.693 4.170 -0.000 0.000 0.307 431 I C -1.645 174.464 176.117 -0.013 0.000 1.149 431 I CA -1.238 60.051 61.300 -0.017 0.000 1.008 431 I CB 2.501 40.488 38.000 -0.021 0.000 1.232 431 I HN -0.055 nan 8.210 nan 0.000 0.435 432 P HA 0.390 nan 4.420 nan 0.000 0.300 432 P C -0.470 176.821 177.300 -0.014 0.000 1.349 432 P CA 0.150 63.240 63.100 -0.017 0.000 1.054 432 P CB 1.175 32.864 31.700 -0.018 0.000 1.548 433 A N 0.567 123.381 122.820 -0.010 0.000 2.330 433 A HA 0.629 4.949 4.320 -0.000 0.000 0.327 433 A C -0.413 177.169 177.584 -0.004 0.000 1.155 433 A CA -0.567 51.466 52.037 -0.006 0.000 0.803 433 A CB 1.423 20.421 19.000 -0.004 0.000 1.208 433 A HN -0.013 nan 8.150 nan 0.000 0.477 434 K N 1.960 122.359 120.400 -0.002 0.000 2.292 434 K HA 0.434 4.754 4.320 -0.000 0.000 0.257 434 K C -0.744 175.854 176.600 -0.003 0.000 0.940 434 K CA -0.304 55.982 56.287 -0.001 0.000 0.811 434 K CB 1.392 33.894 32.500 0.004 0.000 1.120 434 K HN 0.832 nan 8.250 nan 0.000 0.428 435 E N 2.854 123.050 120.200 -0.007 0.000 2.202 435 E HA 0.146 4.496 4.350 -0.000 0.000 0.272 435 E C -0.979 175.623 176.600 0.004 0.000 0.951 435 E CA -0.853 55.541 56.400 -0.010 0.000 0.813 435 E CB 1.058 30.742 29.700 -0.026 0.000 1.151 435 E HN 0.512 nan 8.360 nan 0.000 0.398 436 D N 4.633 125.041 120.400 0.013 0.000 2.414 436 D HA 0.032 4.672 4.640 -0.000 0.000 0.242 436 D C -1.631 174.705 176.300 0.061 0.000 1.129 436 D CA -1.411 52.622 54.000 0.055 0.000 0.885 436 D CB 0.868 41.703 40.800 0.058 0.000 1.198 436 D HN 0.325 nan 8.370 nan 0.000 0.437 437 P HA -0.078 nan 4.420 nan 0.000 0.217 437 P C 0.404 177.674 177.300 -0.050 0.000 1.154 437 P CA 0.948 64.081 63.100 0.056 0.000 0.841 437 P CB 0.085 31.867 31.700 0.136 0.000 0.788 438 Y N -0.861 119.456 120.300 0.027 0.000 2.496 438 Y HA 0.361 4.911 4.550 -0.000 0.000 0.313 438 Y C 2.012 177.811 175.900 -0.168 0.000 1.184 438 Y CA -0.582 57.554 58.100 0.061 0.000 1.275 438 Y CB -1.453 37.207 38.460 0.334 0.000 1.103 438 Y HN -0.078 nan 8.280 nan 0.000 0.513 439 A N 0.016 122.772 122.820 -0.108 0.000 2.015 439 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 439 A C 2.553 179.968 177.584 -0.281 0.000 1.163 439 A CA 1.519 53.458 52.037 -0.162 0.000 0.646 439 A CB -0.964 17.965 19.000 -0.117 0.000 0.806 439 A HN 0.524 nan 8.150 nan 0.000 0.448 440 G N -0.320 108.170 108.800 -0.517 0.000 2.402 440 G HA2 0.084 4.044 3.960 -0.000 0.000 0.216 440 G HA3 0.084 4.044 3.960 -0.000 0.000 0.216 440 G C 0.583 175.211 174.900 -0.453 0.000 1.162 440 G CA 0.462 45.220 45.100 -0.570 0.000 0.777 440 G HN 0.451 nan 8.290 nan 0.000 0.539 441 F N 0.538 120.460 119.950 -0.048 0.000 2.380 441 F HA 0.603 5.130 4.527 -0.000 0.000 0.321 441 F C 0.545 176.220 175.800 -0.209 0.000 1.103 441 F CA -1.098 56.882 58.000 -0.034 0.000 1.067 441 F CB 1.190 40.249 39.000 0.099 0.000 1.265 441 F HN -0.073 nan 8.300 nan 0.000 0.517 442 K N 1.368 121.744 120.400 -0.039 0.000 2.508 442 K HA 0.659 4.979 4.320 -0.000 0.000 0.260 442 K C -1.881 174.584 176.600 -0.225 0.000 0.949 442 K CA -0.657 55.429 56.287 -0.336 0.000 0.834 442 K CB 2.103 34.514 32.500 -0.148 0.000 1.365 442 K HN 0.718 nan 8.250 nan 0.000 0.437 443 F N -1.802 118.226 119.950 0.129 0.000 2.779 443 F HA 0.506 5.033 4.527 -0.000 0.000 0.316 443 F C -0.697 175.209 175.800 0.177 0.000 1.164 443 F CA -1.465 56.613 58.000 0.130 0.000 0.924 443 F CB 0.280 39.357 39.000 0.128 0.000 1.348 443 F HN 0.445 nan 8.300 nan 0.000 0.467 444 W N 3.040 124.509 121.300 0.283 0.000 2.343 444 W HA 0.145 4.805 4.660 0.000 0.000 0.337 444 W C -0.847 175.813 176.519 0.235 0.000 1.320 444 W CA 0.045 57.528 57.345 0.230 0.000 1.290 444 W CB 0.452 30.102 29.460 0.316 0.000 1.206 444 W HN 0.723 nan 8.180 nan 0.000 0.565 445 N N 5.984 125.063 118.700 0.631 0.000 2.476 445 N HA 0.340 5.080 4.740 -0.000 0.000 0.257 445 N C -0.941 174.762 175.510 0.320 0.000 0.970 445 N CA -0.470 52.792 53.050 0.354 0.000 0.938 445 N CB 0.575 39.170 38.487 0.179 0.000 1.144 445 N HN 0.214 nan 8.380 nan 0.000 0.500 446 I N 1.977 122.630 120.570 0.138 0.000 2.328 446 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 446 I C -0.307 175.791 176.117 -0.032 0.000 1.012 446 I CA -0.696 60.604 61.300 -0.001 0.000 1.195 446 I CB 1.200 39.071 38.000 -0.214 0.000 1.350 446 I HN 0.420 nan 8.210 nan 0.000 0.464 447 D N 7.208 127.607 120.400 -0.001 0.000 2.249 447 D HA 0.271 4.911 4.640 -0.000 0.000 0.246 447 D C 0.131 176.410 176.300 -0.034 0.000 1.114 447 D CA -0.070 53.922 54.000 -0.013 0.000 0.854 447 D CB 1.758 42.568 40.800 0.017 0.000 1.132 447 D HN 0.496 nan 8.370 nan 0.000 0.461 448 L N 3.710 124.900 121.223 -0.056 0.000 2.959 448 L HA 0.161 4.501 4.340 -0.000 0.000 0.259 448 L C 2.000 178.856 176.870 -0.023 0.000 1.185 448 L CA -0.198 54.603 54.840 -0.065 0.000 0.998 448 L CB 0.390 42.359 42.059 -0.149 0.000 1.337 448 L HN 0.250 nan 8.230 nan 0.000 0.555 449 K N 0.588 120.995 120.400 0.011 0.000 2.281 449 K HA -0.172 4.148 4.320 -0.000 0.000 0.203 449 K C 1.128 177.766 176.600 0.063 0.000 1.046 449 K CA 1.384 57.703 56.287 0.053 0.000 0.938 449 K CB 0.190 32.723 32.500 0.054 0.000 0.737 449 K HN 0.470 nan 8.250 nan 0.000 0.458 450 E N -0.396 119.833 120.200 0.047 0.000 2.391 450 E HA 0.040 4.390 4.350 -0.000 0.000 0.206 450 E C 0.129 176.771 176.600 0.070 0.000 0.851 450 E CA -0.018 56.417 56.400 0.057 0.000 1.059 450 E CB 0.486 30.214 29.700 0.047 0.000 1.065 450 E HN 0.036 nan 8.360 nan 0.000 0.512 451 K N 1.697 122.128 120.400 0.052 0.000 3.006 451 K HA 0.168 4.488 4.320 -0.000 0.000 0.265 451 K C -0.803 175.818 176.600 0.036 0.000 1.279 451 K CA -0.058 56.267 56.287 0.064 0.000 1.229 451 K CB -0.010 32.520 32.500 0.049 0.000 1.555 451 K HN -0.076 nan 8.250 nan 0.000 0.300 452 L N -0.573 120.692 121.223 0.070 0.000 2.410 452 L HA 0.432 4.772 4.340 -0.000 0.000 0.270 452 L C -0.746 176.233 176.870 0.182 0.000 0.983 452 L CA -0.209 54.671 54.840 0.067 0.000 0.822 452 L CB 2.070 44.166 42.059 0.061 0.000 1.285 452 L HN 0.095 nan 8.230 nan 0.000 0.409 453 S N 2.919 118.727 115.700 0.180 0.000 2.811 453 S HA 0.654 5.124 4.470 -0.000 0.000 0.311 453 S C -0.400 174.303 174.600 0.173 0.000 1.152 453 S CA -0.325 58.023 58.200 0.248 0.000 0.864 453 S CB 1.362 64.751 63.200 0.315 0.000 1.226 453 S HN 0.756 nan 8.310 nan 0.000 0.541 454 L N 1.083 122.339 121.223 0.055 0.000 3.086 454 L HA 0.607 4.947 4.340 -0.000 0.000 0.274 454 L C -1.133 175.684 176.870 -0.089 0.000 1.184 454 L CA 0.318 55.014 54.840 -0.239 0.000 1.002 454 L CB 0.531 42.464 42.059 -0.210 0.000 1.383 454 L HN 0.459 nan 8.230 nan 0.000 0.582 455 D N 0.747 121.194 120.400 0.078 0.000 2.479 455 D HA 0.258 4.898 4.640 -0.000 0.000 0.218 455 D C 1.449 177.831 176.300 0.136 0.000 1.131 455 D CA 0.045 54.093 54.000 0.081 0.000 0.916 455 D CB 0.855 41.701 40.800 0.077 0.000 1.022 455 D HN 0.130 nan 8.370 nan 0.000 0.515 456 L N 0.892 122.137 121.223 0.037 0.000 2.042 456 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 456 L C 1.934 178.847 176.870 0.071 0.000 1.076 456 L CA 1.186 56.048 54.840 0.037 0.000 0.749 456 L CB -0.140 41.859 42.059 -0.099 0.000 0.893 456 L HN 0.313 nan 8.230 nan 0.000 0.432 457 D N -0.527 119.887 120.400 0.023 0.000 2.133 457 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 457 D C 2.203 178.479 176.300 -0.041 0.000 0.997 457 D CA 1.231 55.230 54.000 -0.000 0.000 0.840 457 D CB 0.098 40.885 40.800 -0.020 0.000 0.947 457 D HN 0.147 nan 8.370 nan 0.000 0.452 458 Q N -0.487 119.250 119.800 -0.106 0.000 2.062 458 Q HA -0.128 4.212 4.340 -0.000 0.000 0.209 458 Q C 0.730 176.449 176.000 -0.468 0.000 0.996 458 Q CA 0.934 56.528 55.803 -0.348 0.000 0.859 458 Q CB -0.726 27.640 28.738 -0.619 0.000 0.920 458 Q HN 0.369 nan 8.270 nan 0.000 0.415 459 F N 0.800 120.605 119.950 -0.241 0.000 2.375 459 F HA 0.098 4.625 4.527 -0.000 0.000 0.313 459 F C -0.892 174.798 175.800 -0.183 0.000 1.176 459 F CA -1.958 55.843 58.000 -0.331 0.000 1.142 459 F CB -0.611 37.830 39.000 -0.931 0.000 1.275 459 F HN -0.044 nan 8.300 nan 0.000 0.544 460 P HA -0.187 nan 4.420 nan 0.000 0.214 460 P C 1.699 179.085 177.300 0.142 0.000 1.162 460 P CA 1.337 64.491 63.100 0.090 0.000 0.879 460 P CB 0.174 31.929 31.700 0.091 0.000 0.786 461 L N -0.081 121.271 121.223 0.216 0.000 2.549 461 L HA 0.123 4.463 4.340 -0.000 0.000 0.229 461 L C 2.173 179.257 176.870 0.357 0.000 1.158 461 L CA 1.360 56.371 54.840 0.285 0.000 0.842 461 L CB -1.464 40.784 42.059 0.314 0.000 0.952 461 L HN -0.067 nan 8.230 nan 0.000 0.452 462 G N -0.780 108.173 108.800 0.255 0.000 2.425 462 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.213 462 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.213 462 G C 1.709 176.744 174.900 0.225 0.000 1.201 462 G CA 0.383 45.614 45.100 0.219 0.000 0.799 462 G HN 0.325 nan 8.290 nan 0.000 0.534 463 R N -0.301 120.289 120.500 0.150 0.000 2.103 463 R HA -0.023 4.317 4.340 -0.000 0.000 0.242 463 R C 2.701 179.096 176.300 0.159 0.000 1.142 463 R CA 1.006 57.176 56.100 0.117 0.000 0.960 463 R CB -0.242 30.100 30.300 0.069 0.000 0.858 463 R HN 0.049 nan 8.270 nan 0.000 0.439 464 R N 0.007 120.632 120.500 0.207 0.000 2.170 464 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 464 R C 1.863 178.372 176.300 0.348 0.000 1.145 464 R CA 1.357 57.612 56.100 0.258 0.000 0.984 464 R CB -0.472 29.995 30.300 0.279 0.000 0.869 464 R HN 0.268 nan 8.270 nan 0.000 0.455 465 F N 0.440 120.503 119.950 0.189 0.000 2.104 465 F HA -0.041 4.486 4.527 -0.000 0.000 0.288 465 F C 2.128 177.823 175.800 -0.175 0.000 1.107 465 F CA 0.896 58.872 58.000 -0.039 0.000 1.208 465 F CB -0.394 38.625 39.000 0.032 0.000 1.033 465 F HN -0.156 nan 8.300 nan 0.000 0.478 466 L N 0.614 122.032 121.223 0.325 0.000 2.081 466 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 466 L C 2.768 179.612 176.870 -0.044 0.000 1.080 466 L CA 1.093 56.008 54.840 0.126 0.000 0.754 466 L CB -1.446 40.678 42.059 0.109 0.000 0.893 466 L HN 0.357 nan 8.230 nan 0.000 0.433 467 A N -0.065 122.744 122.820 -0.019 0.000 1.859 467 A HA -0.343 3.977 4.320 -0.000 0.000 0.217 467 A C 2.293 179.808 177.584 -0.115 0.000 1.198 467 A CA 2.252 54.265 52.037 -0.040 0.000 0.629 467 A CB -0.789 18.216 19.000 0.007 0.000 0.830 467 A HN 0.503 nan 8.150 nan 0.000 0.446 468 Q N -1.434 118.246 119.800 -0.199 0.000 2.135 468 Q HA -0.297 4.043 4.340 -0.000 0.000 0.204 468 Q C 2.240 178.049 176.000 -0.319 0.000 0.981 468 Q CA 1.993 57.626 55.803 -0.284 0.000 0.856 468 Q CB -0.143 28.313 28.738 -0.470 0.000 0.902 468 Q HN 0.700 nan 8.270 nan 0.000 0.425 469 Q N -0.871 118.696 119.800 -0.388 0.000 2.084 469 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 469 Q C 1.220 177.118 176.000 -0.169 0.000 0.978 469 Q CA 2.264 57.882 55.803 -0.309 0.000 0.844 469 Q CB -0.174 28.395 28.738 -0.283 0.000 0.898 469 Q HN 0.574 nan 8.270 nan 0.000 0.426 470 G N -2.100 106.625 108.800 -0.125 0.000 2.316 470 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.203 470 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.203 470 G C 0.229 175.093 174.900 -0.060 0.000 0.999 470 G CA 0.001 45.051 45.100 -0.084 0.000 0.649 470 G HN 0.796 nan 8.290 nan 0.000 0.489 471 A N 1.073 123.858 122.820 -0.058 0.000 3.056 471 A HA 0.705 5.025 4.320 -0.000 0.000 0.274 471 A C 0.730 178.299 177.584 -0.025 0.000 1.661 471 A CA 0.878 52.892 52.037 -0.037 0.000 1.363 471 A CB -0.464 18.516 19.000 -0.035 0.000 1.139 471 A HN 1.699 nan 8.150 nan 0.000 0.598 472 G N -0.679 108.106 108.800 -0.024 0.000 2.626 472 G HA2 0.393 4.353 3.960 -0.000 0.000 0.304 472 G HA3 0.393 4.353 3.960 -0.000 0.000 0.304 472 G C 0.562 175.455 174.900 -0.011 0.000 1.385 472 G CA -0.282 44.810 45.100 -0.013 0.000 0.957 472 G HN 0.419 nan 8.290 nan 0.000 0.504 473 C N 1.327 120.623 119.300 -0.007 0.000 2.425 473 C HA 0.137 4.597 4.460 -0.000 0.000 0.277 473 C C 1.759 176.745 174.990 -0.007 0.000 1.280 473 C CA 1.274 60.287 59.018 -0.009 0.000 1.744 473 C CB -0.623 27.111 27.740 -0.009 0.000 1.989 473 C HN 0.774 nan 8.230 nan 0.000 0.491 474 S N -0.659 115.040 115.700 -0.002 0.000 2.502 474 S HA 0.549 5.019 4.470 -0.000 0.000 0.304 474 S C -0.765 173.837 174.600 0.002 0.000 1.097 474 S CA -0.348 57.852 58.200 0.000 0.000 1.045 474 S CB 1.583 64.786 63.200 0.005 0.000 1.019 474 S HN 0.309 nan 8.310 nan 0.000 0.481 475 T N 2.454 117.007 114.554 -0.003 0.000 2.829 475 T HA 0.369 4.719 4.350 -0.000 0.000 0.282 475 T C 0.097 174.798 174.700 0.002 0.000 0.990 475 T CA -0.599 61.497 62.100 -0.006 0.000 1.028 475 T CB 1.295 70.155 68.868 -0.014 0.000 0.951 475 T HN 0.588 nan 8.240 nan 0.000 0.460 476 V N 5.538 125.456 119.914 0.007 0.000 2.157 476 V HA 0.273 4.393 4.120 -0.000 0.000 0.241 476 V C 0.426 176.523 176.094 0.005 0.000 1.349 476 V CA 0.216 62.524 62.300 0.014 0.000 1.319 476 V CB -1.319 30.522 31.823 0.029 0.000 1.421 476 V HN 0.549 nan 8.190 nan 0.000 0.501 477 R N 3.834 124.335 120.500 0.001 0.000 2.518 477 R HA 0.346 4.686 4.340 -0.000 0.000 0.287 477 R C -0.435 175.864 176.300 -0.002 0.000 1.135 477 R CA -0.498 55.601 56.100 -0.002 0.000 0.967 477 R CB 2.071 32.367 30.300 -0.007 0.000 1.212 477 R HN 0.718 nan 8.270 nan 0.000 0.422 478 K N 2.170 122.569 120.400 -0.002 0.000 2.842 478 K HA 0.415 4.735 4.320 -0.000 0.000 0.176 478 K C -0.397 176.201 176.600 -0.003 0.000 1.080 478 K CA -0.684 55.602 56.287 -0.002 0.000 0.954 478 K CB 1.162 33.662 32.500 -0.001 0.000 1.203 478 K HN 0.249 nan 8.250 nan 0.000 0.611 479 R N 2.364 122.861 120.500 -0.005 0.000 2.538 479 R HA 0.030 4.370 4.340 -0.000 0.000 0.282 479 R C -0.100 176.198 176.300 -0.005 0.000 1.009 479 R CA 0.213 56.310 56.100 -0.005 0.000 1.063 479 R CB 0.326 30.623 30.300 -0.007 0.000 0.945 479 R HN 0.630 nan 8.270 nan 0.000 0.414 480 R N 2.671 123.169 120.500 -0.004 0.000 2.480 480 R HA 0.447 4.787 4.340 -0.000 0.000 0.306 480 R C -0.764 175.534 176.300 -0.004 0.000 0.958 480 R CA -0.783 55.315 56.100 -0.004 0.000 0.861 480 R CB 1.167 31.465 30.300 -0.003 0.000 1.171 480 R HN 0.306 nan 8.270 nan 0.000 0.445 481 I N 1.586 122.153 120.570 -0.004 0.000 2.562 481 I HA 0.522 4.692 4.170 -0.000 0.000 0.301 481 I C 0.073 176.187 176.117 -0.004 0.000 1.003 481 I CA -0.495 60.803 61.300 -0.005 0.000 1.127 481 I CB 1.751 39.748 38.000 -0.005 0.000 1.304 481 I HN 0.879 nan 8.210 nan 0.000 0.446 482 S N 0.000 115.698 115.700 -0.004 0.000 2.498 482 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 482 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 482 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 482 S HN 0.000 nan 8.310 nan 0.000 0.517