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 1m1n_1_A DATA FIRST_RESID 4 DATA SEQUENCE MSREEVESLI QEVLEVYPEK ARKDRNKHLA VNDPAVTQSK KCIISNKKSQ DATA SEQUENCE PGLMTIRGCA YAGSKGVVWG PIKDMIHISH GPVGCGQYSR AGRRNYYIGT DATA SEQUENCE TGVNAFVTMN FTSDFQEKDI VFGGDKKLAK LIDEVETLFP LNKGISVQSE DATA SEQUENCE CPIGLIGDDI ESVSKVKGAE LSKTIVPVRC EGFRGVSQSL GHHIANDAVR DATA SEQUENCE DWVLGKRDED TTFASTPYDV AIIGDYNIGG DAWSSRILLE EMGLRCVAQW DATA SEQUENCE SGDGSISEIE LTPKVKLNLV HCYRSMNYIS RHMEEKYGIP WMEYNFFGPT DATA SEQUENCE KTIESLRAIA AKFDESIQKK CEEVIAKYKP EWEAVVAKYR PRLEGKRVML DATA SEQUENCE YIGGLRPRHV IGAYEDLGME VVGTGYEFAH NDDYDRTMKE MGDSTLLYDD DATA SEQUENCE VTGYEFEEFV KRIKPDLIGS GIKEKFIFQK MGIPFREMHS WDYSGPYHGF DATA SEQUENCE DGFAIFARDM DMTLNNPCWK KLQAPWE 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.289 176.300 -0.018 0.000 1.140 4 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 4 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 5 S N 0.581 116.273 115.700 -0.014 0.000 2.669 5 S HA 0.470 4.942 4.470 0.002 0.000 0.270 5 S C 0.762 175.353 174.600 -0.014 0.000 1.225 5 S CA -0.496 57.696 58.200 -0.013 0.000 0.991 5 S CB 1.629 64.824 63.200 -0.009 0.000 0.987 5 S HN 0.927 nan 8.310 nan 0.000 0.552 6 R N 0.493 120.985 120.500 -0.013 0.000 2.091 6 R HA -0.118 4.223 4.340 0.002 0.000 0.238 6 R C 2.066 178.360 176.300 -0.010 0.000 1.136 6 R CA 1.838 57.929 56.100 -0.014 0.000 0.959 6 R CB -0.458 29.834 30.300 -0.012 0.000 0.856 6 R HN 0.874 nan 8.270 nan 0.000 0.437 7 E N 0.141 120.338 120.200 -0.006 0.000 2.077 7 E HA -0.196 4.155 4.350 0.002 0.000 0.193 7 E C 1.894 178.494 176.600 0.001 0.000 0.989 7 E CA 1.474 57.873 56.400 -0.001 0.000 0.800 7 E CB 0.068 29.768 29.700 0.001 0.000 0.746 7 E HN 0.511 nan 8.360 nan 0.000 0.452 8 E N 0.040 120.239 120.200 -0.001 0.000 2.077 8 E HA -0.154 4.197 4.350 0.002 0.000 0.193 8 E C 2.196 178.796 176.600 -0.001 0.000 0.989 8 E CA 1.103 57.504 56.400 0.001 0.000 0.800 8 E CB 0.098 29.797 29.700 -0.002 0.000 0.746 8 E HN 0.081 nan 8.360 nan 0.000 0.452 9 V N 1.633 121.539 119.914 -0.013 0.000 2.343 9 V HA -0.256 3.865 4.120 0.002 0.000 0.247 9 V C 2.012 178.098 176.094 -0.014 0.000 1.051 9 V CA 1.914 64.197 62.300 -0.030 0.000 1.036 9 V CB -0.530 31.264 31.823 -0.049 0.000 0.654 9 V HN 0.232 nan 8.190 nan 0.000 0.451 10 E N 0.433 120.632 120.200 -0.003 0.000 2.077 10 E HA -0.173 4.178 4.350 0.002 0.000 0.193 10 E C 2.388 179.006 176.600 0.031 0.000 0.989 10 E CA 1.639 58.046 56.400 0.013 0.000 0.800 10 E CB -0.235 29.471 29.700 0.011 0.000 0.746 10 E HN 0.551 nan 8.360 nan 0.000 0.452 11 S N 1.100 116.816 115.700 0.027 0.000 2.383 11 S HA -0.124 4.347 4.470 0.002 0.000 0.227 11 S C 1.919 176.552 174.600 0.055 0.000 1.026 11 S CA 0.555 58.777 58.200 0.036 0.000 0.981 11 S CB -0.195 63.021 63.200 0.026 0.000 0.818 11 S HN 0.147 nan 8.310 nan 0.000 0.472 12 L N 2.275 123.532 121.223 0.056 0.000 2.013 12 L HA -0.085 4.256 4.340 0.002 0.000 0.212 12 L C 1.910 178.882 176.870 0.170 0.000 1.073 12 L CA 1.678 56.576 54.840 0.098 0.000 0.753 12 L CB -0.667 41.439 42.059 0.078 0.000 0.890 12 L HN 0.273 nan 8.230 nan 0.000 0.432 13 I N -0.802 119.858 120.570 0.150 0.000 2.163 13 I HA -0.303 3.868 4.170 0.002 0.000 0.243 13 I C 2.526 178.752 176.117 0.182 0.000 1.085 13 I CA 1.092 62.525 61.300 0.223 0.000 1.347 13 I CB -0.452 37.632 38.000 0.141 0.000 1.044 13 I HN 0.384 nan 8.210 nan 0.000 0.408 14 Q N 0.628 120.499 119.800 0.117 0.000 2.084 14 Q HA -0.201 4.140 4.340 0.002 0.000 0.202 14 Q C 2.036 178.086 176.000 0.084 0.000 0.978 14 Q CA 1.482 57.342 55.803 0.096 0.000 0.844 14 Q CB -0.368 28.410 28.738 0.067 0.000 0.898 14 Q HN 0.590 nan 8.270 nan 0.000 0.426 15 E N -0.028 120.219 120.200 0.079 0.000 2.058 15 E HA -0.135 4.216 4.350 0.002 0.000 0.194 15 E C 2.144 178.780 176.600 0.060 0.000 0.997 15 E CA 1.358 57.794 56.400 0.060 0.000 0.801 15 E CB -0.035 29.698 29.700 0.054 0.000 0.746 15 E HN 0.077 nan 8.360 nan 0.000 0.450 16 V N 1.530 121.495 119.914 0.084 0.000 2.332 16 V HA -0.248 3.873 4.120 0.002 0.000 0.248 16 V C 2.264 178.366 176.094 0.013 0.000 1.055 16 V CA 1.496 63.831 62.300 0.059 0.000 1.038 16 V CB -0.413 31.423 31.823 0.021 0.000 0.651 16 V HN 0.273 nan 8.190 nan 0.000 0.450 17 L N -0.317 120.937 121.223 0.051 0.000 2.456 17 L HA -0.073 4.268 4.340 0.002 0.000 0.224 17 L C 2.477 179.339 176.870 -0.015 0.000 1.148 17 L CA 0.738 55.608 54.840 0.050 0.000 0.825 17 L CB -0.530 41.637 42.059 0.179 0.000 0.937 17 L HN 0.331 nan 8.230 nan 0.000 0.450 18 E N -0.225 119.963 120.200 -0.020 0.000 2.333 18 E HA -0.176 4.175 4.350 0.002 0.000 0.198 18 E C 2.245 178.794 176.600 -0.084 0.000 1.007 18 E CA 0.808 57.196 56.400 -0.021 0.000 0.845 18 E CB -0.104 29.594 29.700 -0.003 0.000 0.766 18 E HN 0.309 nan 8.360 nan 0.000 0.507 19 V N 0.521 120.297 119.914 -0.230 0.000 2.626 19 V HA -0.172 3.950 4.120 0.002 0.000 0.252 19 V C 0.327 176.291 176.094 -0.217 0.000 1.067 19 V CA 0.970 63.073 62.300 -0.328 0.000 1.081 19 V CB -0.200 31.194 31.823 -0.716 0.000 0.686 19 V HN 0.046 nan 8.190 nan 0.000 0.468 20 Y N 0.934 121.181 120.300 -0.089 0.000 2.301 20 Y HA 0.460 5.011 4.550 0.002 0.000 0.328 20 Y C -1.409 174.464 175.900 -0.046 0.000 1.242 20 Y CA -3.505 54.548 58.100 -0.077 0.000 1.323 20 Y CB -0.682 37.751 38.460 -0.044 0.000 1.266 20 Y HN 0.157 nan 8.280 nan 0.000 0.527 21 P HA -0.021 nan 4.420 nan 0.000 0.269 21 P C 0.592 177.930 177.300 0.063 0.000 1.217 21 P CA -0.040 63.097 63.100 0.062 0.000 0.783 21 P CB 0.831 32.548 31.700 0.028 0.000 0.898 22 E N 2.017 122.241 120.200 0.040 0.000 2.085 22 E HA -0.249 4.102 4.350 0.002 0.000 0.194 22 E C 1.740 178.354 176.600 0.023 0.000 0.994 22 E CA 1.810 58.233 56.400 0.037 0.000 0.801 22 E CB -0.373 29.343 29.700 0.026 0.000 0.743 22 E HN 0.406 nan 8.360 nan 0.000 0.453 23 K N -0.535 119.868 120.400 0.005 0.000 2.057 23 K HA -0.115 4.206 4.320 0.002 0.000 0.207 23 K C 2.022 178.602 176.600 -0.034 0.000 1.049 23 K CA 1.335 57.616 56.287 -0.009 0.000 0.931 23 K CB -0.281 32.210 32.500 -0.014 0.000 0.714 23 K HN 0.173 nan 8.250 nan 0.000 0.440 24 A N 1.596 124.373 122.820 -0.073 0.000 1.930 24 A HA -0.154 4.167 4.320 0.002 0.000 0.217 24 A C 2.166 179.645 177.584 -0.174 0.000 1.175 24 A CA 1.335 53.256 52.037 -0.193 0.000 0.627 24 A CB -0.564 18.242 19.000 -0.323 0.000 0.815 24 A HN 0.382 nan 8.150 nan 0.000 0.443 25 R N 0.092 120.587 120.500 -0.009 0.000 2.083 25 R HA -0.159 4.182 4.340 0.002 0.000 0.237 25 R C 2.051 178.403 176.300 0.086 0.000 1.137 25 R CA 1.916 58.096 56.100 0.133 0.000 0.951 25 R CB -0.281 30.119 30.300 0.166 0.000 0.851 25 R HN 0.512 nan 8.270 nan 0.000 0.434 26 K N 0.024 120.454 120.400 0.051 0.000 2.057 26 K HA -0.191 4.131 4.320 0.002 0.000 0.207 26 K C 1.818 178.451 176.600 0.055 0.000 1.049 26 K CA 1.896 58.212 56.287 0.049 0.000 0.931 26 K CB -0.237 32.282 32.500 0.033 0.000 0.714 26 K HN 0.269 nan 8.250 nan 0.000 0.440 27 D N 0.387 120.809 120.400 0.038 0.000 2.084 27 D HA -0.122 4.519 4.640 0.002 0.000 0.196 27 D C 2.006 178.404 176.300 0.163 0.000 0.985 27 D CA 1.017 55.064 54.000 0.079 0.000 0.826 27 D CB 0.271 41.081 40.800 0.017 0.000 0.978 27 D HN -0.059 nan 8.370 nan 0.000 0.456 28 R N 0.684 121.225 120.500 0.068 0.000 2.127 28 R HA -0.139 4.202 4.340 0.002 0.000 0.238 28 R C 2.072 178.506 176.300 0.222 0.000 1.134 28 R CA 0.691 56.868 56.100 0.128 0.000 0.975 28 R CB -1.466 28.854 30.300 0.033 0.000 0.865 28 R HN 0.490 nan 8.270 nan 0.000 0.447 29 N N 1.491 120.294 118.700 0.173 0.000 2.192 29 N HA -0.182 4.559 4.740 0.002 0.000 0.188 29 N C 0.948 176.517 175.510 0.099 0.000 1.013 29 N CA 1.192 54.327 53.050 0.142 0.000 0.863 29 N CB 0.098 38.648 38.487 0.106 0.000 0.990 29 N HN 0.282 nan 8.380 nan 0.000 0.430 30 K N -0.778 119.669 120.400 0.079 0.000 2.439 30 K HA -0.029 4.292 4.320 0.002 0.000 0.197 30 K C 0.777 177.259 176.600 -0.196 0.000 1.041 30 K CA 0.633 56.884 56.287 -0.061 0.000 0.970 30 K CB 0.064 32.492 32.500 -0.120 0.000 0.773 30 K HN 0.404 nan 8.250 nan 0.000 0.479 31 H N -0.368 118.716 119.070 0.023 0.000 2.672 31 H HA 0.238 4.795 4.556 0.002 0.000 0.277 31 H C -0.296 175.072 175.328 0.065 0.000 1.074 31 H CA 0.048 56.109 56.048 0.022 0.000 1.173 31 H CB 0.560 30.359 29.762 0.061 0.000 1.558 31 H HN -0.012 nan 8.280 nan 0.000 0.539 32 L N 0.988 122.305 121.223 0.157 0.000 2.381 32 L HA 0.693 5.034 4.340 0.002 0.000 0.274 32 L C -0.438 176.468 176.870 0.061 0.000 0.988 32 L CA -0.763 54.175 54.840 0.164 0.000 0.824 32 L CB 2.211 44.423 42.059 0.256 0.000 1.263 32 L HN 0.005 nan 8.230 nan 0.000 0.410 33 A N 2.642 125.472 122.820 0.015 0.000 2.606 33 A HA 0.813 5.134 4.320 0.002 0.000 0.293 33 A C -1.325 176.237 177.584 -0.037 0.000 1.082 33 A CA -0.539 51.486 52.037 -0.020 0.000 0.685 33 A CB 1.943 20.915 19.000 -0.047 0.000 1.284 33 A HN 0.288 nan 8.150 nan 0.000 0.408 34 V N 2.419 122.313 119.914 -0.034 0.000 2.383 34 V HA 0.241 4.362 4.120 0.002 0.000 0.275 34 V C 0.750 176.824 176.094 -0.033 0.000 1.036 34 V CA -0.749 61.527 62.300 -0.039 0.000 0.889 34 V CB 1.136 32.940 31.823 -0.031 0.000 0.985 34 V HN 0.878 nan 8.190 nan 0.000 0.459 35 N N 3.354 122.033 118.700 -0.036 0.000 2.454 35 N HA 0.008 4.749 4.740 0.002 0.000 0.254 35 N C -0.999 174.498 175.510 -0.022 0.000 1.228 35 N CA 0.013 53.047 53.050 -0.026 0.000 0.900 35 N CB 0.691 39.161 38.487 -0.028 0.000 1.089 35 N HN 0.748 nan 8.380 nan 0.000 0.449 36 D N 3.870 124.260 120.400 -0.016 0.000 2.421 36 D HA 0.282 4.924 4.640 0.002 0.000 0.254 36 D C -2.019 174.274 176.300 -0.012 0.000 1.238 36 D CA -1.983 52.008 54.000 -0.014 0.000 0.919 36 D CB 1.628 42.420 40.800 -0.014 0.000 1.152 36 D HN 0.327 nan 8.370 nan 0.000 0.552 37 P HA 0.016 nan 4.420 nan 0.000 0.230 37 P C 0.920 178.212 177.300 -0.012 0.000 1.158 37 P CA 0.368 63.461 63.100 -0.012 0.000 0.769 37 P CB 0.261 31.952 31.700 -0.015 0.000 0.807 38 A N -0.453 122.360 122.820 -0.011 0.000 2.119 38 A HA 0.065 4.386 4.320 0.002 0.000 0.216 38 A C 1.100 178.678 177.584 -0.010 0.000 1.152 38 A CA 0.362 52.392 52.037 -0.011 0.000 0.708 38 A CB -0.749 18.245 19.000 -0.010 0.000 0.805 38 A HN 0.056 nan 8.150 nan 0.000 0.460 39 V N 0.324 120.232 119.914 -0.009 0.000 2.555 39 V HA 0.181 4.302 4.120 0.002 0.000 0.286 39 V C 1.572 177.662 176.094 -0.006 0.000 1.044 39 V CA 0.923 63.218 62.300 -0.008 0.000 1.026 39 V CB 1.116 32.934 31.823 -0.008 0.000 0.981 39 V HN 0.507 nan 8.190 nan 0.000 0.480 40 T N 3.123 117.673 114.554 -0.007 0.000 3.034 40 T HA 0.097 4.448 4.350 0.002 0.000 0.248 40 T C 0.770 175.468 174.700 -0.003 0.000 1.040 40 T CA 0.419 62.515 62.100 -0.007 0.000 1.107 40 T CB 0.128 68.989 68.868 -0.011 0.000 0.932 40 T HN 0.684 nan 8.240 nan 0.000 0.474 41 Q N 2.150 121.949 119.800 -0.002 0.000 2.456 41 Q HA 0.268 4.609 4.340 0.002 0.000 0.234 41 Q C 1.213 177.214 176.000 0.001 0.000 1.061 41 Q CA -0.327 55.477 55.803 0.002 0.000 0.896 41 Q CB 1.412 30.149 28.738 -0.001 0.000 1.233 41 Q HN 0.543 nan 8.270 nan 0.000 0.506 42 S N 2.443 118.152 115.700 0.014 0.000 2.419 42 S HA -0.191 4.280 4.470 0.002 0.000 0.235 42 S C 1.329 175.913 174.600 -0.027 0.000 1.019 42 S CA 0.928 59.135 58.200 0.012 0.000 0.982 42 S CB 0.047 63.290 63.200 0.071 0.000 0.789 42 S HN 0.498 nan 8.310 nan 0.000 0.490 43 K N 1.231 121.619 120.400 -0.021 0.000 2.360 43 K HA 0.015 4.336 4.320 0.002 0.000 0.201 43 K C 1.909 178.480 176.600 -0.048 0.000 1.046 43 K CA 1.052 57.313 56.287 -0.043 0.000 0.945 43 K CB -0.117 32.370 32.500 -0.023 0.000 0.750 43 K HN 0.479 nan 8.250 nan 0.000 0.464 44 K N -0.097 120.283 120.400 -0.033 0.000 2.442 44 K HA -0.101 4.221 4.320 0.002 0.000 0.198 44 K C 2.067 178.643 176.600 -0.040 0.000 1.042 44 K CA 1.074 57.342 56.287 -0.032 0.000 0.958 44 K CB 0.021 32.509 32.500 -0.021 0.000 0.766 44 K HN 0.338 nan 8.250 nan 0.000 0.474 45 C N -1.120 118.146 119.300 -0.057 0.000 3.480 45 C HA 0.471 4.932 4.460 0.002 0.000 0.480 45 C C 0.386 175.312 174.990 -0.107 0.000 1.410 45 C CA -0.568 58.410 59.018 -0.066 0.000 2.172 45 C CB 0.280 27.990 27.740 -0.050 0.000 3.162 45 C HN 0.264 nan 8.230 nan 0.000 0.635 46 I N 0.935 121.408 120.570 -0.161 0.000 2.841 46 I HA 0.566 4.737 4.170 0.002 0.000 0.298 46 I C -1.586 174.348 176.117 -0.304 0.000 1.304 46 I CA -0.775 60.367 61.300 -0.263 0.000 1.019 46 I CB 1.847 39.622 38.000 -0.376 0.000 1.282 46 I HN 0.122 nan 8.210 nan 0.000 0.432 47 I N 4.561 124.900 120.570 -0.384 0.000 2.750 47 I HA 0.641 4.812 4.170 0.002 0.000 0.308 47 I C -0.338 175.539 176.117 -0.400 0.000 1.016 47 I CA 0.060 61.134 61.300 -0.376 0.000 1.098 47 I CB 2.042 39.820 38.000 -0.371 0.000 1.279 47 I HN 0.810 nan 8.210 nan 0.000 0.454 48 S N 3.460 119.074 115.700 -0.143 0.000 2.656 48 S HA 0.387 4.858 4.470 0.002 0.000 0.273 48 S C -0.286 174.370 174.600 0.095 0.000 1.168 48 S CA -0.635 57.614 58.200 0.082 0.000 0.817 48 S CB 1.347 64.653 63.200 0.178 0.000 1.146 48 S HN 0.677 nan 8.310 nan 0.000 0.475 49 N N 0.362 119.136 118.700 0.122 0.000 2.740 49 N HA -0.142 4.599 4.740 0.002 0.000 0.248 49 N C -0.992 174.528 175.510 0.016 0.000 1.062 49 N CA 0.981 54.024 53.050 -0.012 0.000 0.704 49 N CB -0.896 37.376 38.487 -0.358 0.000 0.968 49 N HN 0.605 nan 8.380 nan 0.000 0.547 50 K N 0.571 121.038 120.400 0.113 0.000 2.238 50 K HA 0.322 4.643 4.320 0.002 0.000 0.239 50 K C 0.294 176.934 176.600 0.067 0.000 0.987 50 K CA -0.770 55.578 56.287 0.102 0.000 0.857 50 K CB 0.891 33.505 32.500 0.189 0.000 1.154 50 K HN 0.419 nan 8.250 nan 0.000 0.439 51 K N 0.118 120.543 120.400 0.041 0.000 2.469 51 K HA 0.100 4.421 4.320 0.002 0.000 0.274 51 K C -0.304 176.290 176.600 -0.010 0.000 0.983 51 K CA 0.144 56.444 56.287 0.021 0.000 0.974 51 K CB 0.263 32.773 32.500 0.017 0.000 0.913 51 K HN 0.271 nan 8.250 nan 0.000 0.493 52 S N 2.401 118.095 115.700 -0.009 0.000 2.565 52 S HA 0.042 4.513 4.470 0.002 0.000 0.276 52 S C -0.258 174.313 174.600 -0.048 0.000 1.326 52 S CA -0.871 57.307 58.200 -0.037 0.000 1.045 52 S CB 0.959 64.158 63.200 -0.001 0.000 0.918 52 S HN 0.503 nan 8.310 nan 0.000 0.505 53 Q N 2.256 122.005 119.800 -0.085 0.000 2.332 53 Q HA 0.256 4.597 4.340 0.002 0.000 0.263 53 Q C -2.244 173.719 176.000 -0.061 0.000 0.979 53 Q CA -1.738 54.013 55.803 -0.087 0.000 0.885 53 Q CB -0.180 28.467 28.738 -0.151 0.000 1.218 53 Q HN 0.368 nan 8.270 nan 0.000 0.405 54 P HA 0.106 nan 4.420 nan 0.000 0.271 54 P C 0.544 177.826 177.300 -0.030 0.000 1.216 54 P CA 0.368 63.451 63.100 -0.028 0.000 0.776 54 P CB 0.527 32.213 31.700 -0.023 0.000 0.881 55 G N 1.630 110.421 108.800 -0.015 0.000 2.162 55 G HA2 -0.257 3.704 3.960 0.002 0.000 0.260 55 G HA3 -0.257 3.704 3.960 0.002 0.000 0.260 55 G C 0.483 175.383 174.900 -0.000 0.000 0.976 55 G CA 0.136 45.231 45.100 -0.008 0.000 0.655 55 G HN 0.509 nan 8.290 nan 0.000 0.533 56 L N -0.542 120.679 121.223 -0.003 0.000 2.640 56 L HA 0.496 4.837 4.340 0.002 0.000 0.230 56 L C 1.565 178.463 176.870 0.047 0.000 1.123 56 L CA 0.377 55.228 54.840 0.019 0.000 0.900 56 L CB 0.159 42.202 42.059 -0.027 0.000 1.146 56 L HN 0.391 nan 8.230 nan 0.000 0.484 57 M N 1.183 120.807 119.600 0.040 0.000 2.347 57 M HA -0.182 4.299 4.480 0.002 0.000 0.198 57 M C 0.497 176.839 176.300 0.070 0.000 0.549 57 M CA 0.256 55.589 55.300 0.054 0.000 0.481 57 M CB -0.852 31.784 32.600 0.061 0.000 1.393 57 M HN 0.332 nan 8.290 nan 0.000 0.905 58 T N -0.262 114.331 114.554 0.064 0.000 2.908 58 T HA 0.151 4.502 4.350 0.002 0.000 0.325 58 T C 1.095 175.872 174.700 0.127 0.000 1.092 58 T CA 0.536 62.691 62.100 0.092 0.000 1.125 58 T CB 0.394 69.312 68.868 0.083 0.000 1.016 58 T HN 0.454 nan 8.240 nan 0.000 0.550 59 I N 2.289 122.973 120.570 0.189 0.000 3.603 59 I HA 0.138 4.309 4.170 0.002 0.000 0.297 59 I C 1.652 177.904 176.117 0.224 0.000 1.269 59 I CA 0.077 61.519 61.300 0.237 0.000 1.361 59 I CB -0.066 38.165 38.000 0.385 0.000 1.063 59 I HN 0.457 nan 8.210 nan 0.000 0.448 60 R N 1.225 121.854 120.500 0.216 0.000 2.734 60 R HA 0.251 4.592 4.340 0.002 0.000 0.266 60 R C 0.652 177.037 176.300 0.142 0.000 1.044 60 R CA 0.217 56.445 56.100 0.213 0.000 1.128 60 R CB 0.458 30.873 30.300 0.193 0.000 1.010 60 R HN 0.177 nan 8.270 nan 0.000 0.461 61 G N 0.500 109.375 108.800 0.124 0.000 2.641 61 G HA2 0.406 4.367 3.960 0.002 0.000 0.239 61 G HA3 0.406 4.367 3.960 0.002 0.000 0.239 61 G C -0.364 174.554 174.900 0.031 0.000 1.402 61 G CA -0.457 44.684 45.100 0.069 0.000 1.046 61 G HN 0.813 nan 8.290 nan 0.000 0.565 62 C N -3.474 115.835 119.300 0.015 0.000 2.967 62 C HA 0.834 5.295 4.460 0.002 0.000 0.372 62 C C 2.024 176.980 174.990 -0.057 0.000 1.455 62 C CA 0.157 59.171 59.018 -0.007 0.000 1.638 62 C CB 1.250 29.006 27.740 0.028 0.000 2.096 62 C HN 1.015 nan 8.230 nan 0.000 0.466 63 A N -0.595 122.183 122.820 -0.071 0.000 2.015 63 A HA -0.071 4.250 4.320 0.002 0.000 0.219 63 A C 1.866 179.415 177.584 -0.058 0.000 1.163 63 A CA 1.865 53.837 52.037 -0.109 0.000 0.646 63 A CB -1.046 17.875 19.000 -0.131 0.000 0.806 63 A HN 1.213 nan 8.150 nan 0.000 0.448 64 Y N 0.593 120.822 120.300 -0.120 0.000 2.242 64 Y HA -0.009 4.542 4.550 0.002 0.000 0.291 64 Y C 2.468 178.329 175.900 -0.065 0.000 1.137 64 Y CA 1.005 59.051 58.100 -0.091 0.000 1.181 64 Y CB -0.483 37.927 38.460 -0.083 0.000 0.989 64 Y HN 0.286 nan 8.280 nan 0.000 0.527 65 A N 0.494 123.323 122.820 0.016 0.000 1.902 65 A HA -0.104 4.217 4.320 0.002 0.000 0.217 65 A C 2.463 179.945 177.584 -0.169 0.000 1.181 65 A CA 1.746 53.737 52.037 -0.077 0.000 0.623 65 A CB -1.715 17.292 19.000 0.012 0.000 0.818 65 A HN 0.603 nan 8.150 nan 0.000 0.443 66 G N -1.345 107.343 108.800 -0.187 0.000 2.422 66 G HA2 -0.086 3.875 3.960 0.002 0.000 0.218 66 G HA3 -0.086 3.875 3.960 0.002 0.000 0.218 66 G C 1.840 176.706 174.900 -0.058 0.000 1.140 66 G CA 1.555 46.539 45.100 -0.193 0.000 0.775 66 G HN 0.583 nan 8.290 nan 0.000 0.545 67 S N -0.639 114.999 115.700 -0.102 0.000 2.370 67 S HA 0.062 4.533 4.470 0.002 0.000 0.214 67 S C 2.238 176.805 174.600 -0.055 0.000 1.033 67 S CA 1.245 59.443 58.200 -0.004 0.000 0.941 67 S CB -0.215 62.984 63.200 -0.002 0.000 0.886 67 S HN 0.176 nan 8.310 nan 0.000 0.521 68 K N 0.960 121.169 120.400 -0.319 0.000 1.984 68 K HA 0.012 4.333 4.320 0.002 0.000 0.209 68 K C 2.149 178.564 176.600 -0.308 0.000 1.046 68 K CA 1.804 57.849 56.287 -0.404 0.000 0.934 68 K CB -1.347 30.624 32.500 -0.882 0.000 0.717 68 K HN 0.430 nan 8.250 nan 0.000 0.438 69 G N 0.574 109.170 108.800 -0.341 0.000 2.422 69 G HA2 -0.138 3.823 3.960 0.002 0.000 0.218 69 G HA3 -0.138 3.823 3.960 0.002 0.000 0.218 69 G C 1.567 176.365 174.900 -0.170 0.000 1.146 69 G CA 0.984 45.968 45.100 -0.193 0.000 0.769 69 G HN 0.232 nan 8.290 nan 0.000 0.547 70 V N -0.474 119.319 119.914 -0.201 0.000 2.484 70 V HA 0.030 4.151 4.120 0.002 0.000 0.236 70 V C 2.745 178.616 176.094 -0.371 0.000 1.062 70 V CA 0.923 63.033 62.300 -0.317 0.000 1.081 70 V CB 0.221 31.884 31.823 -0.267 0.000 0.751 70 V HN 0.189 nan 8.190 nan 0.000 0.484 71 V N -1.522 118.264 119.914 -0.212 0.000 2.300 71 V HA -0.115 4.006 4.120 0.002 0.000 0.241 71 V C 1.994 177.939 176.094 -0.247 0.000 1.034 71 V CA 1.782 63.981 62.300 -0.167 0.000 1.021 71 V CB -0.552 31.174 31.823 -0.163 0.000 0.662 71 V HN 0.605 nan 8.190 nan 0.000 0.458 72 W N 0.694 121.861 121.300 -0.221 0.000 2.480 72 W HA 0.185 4.846 4.660 0.002 0.000 0.299 72 W C 2.576 178.681 176.519 -0.690 0.000 1.187 72 W CA 1.124 58.237 57.345 -0.386 0.000 1.347 72 W CB -1.054 28.163 29.460 -0.405 0.000 1.121 72 W HN 0.280 nan 8.180 nan 0.000 0.533 73 G N 1.259 109.851 108.800 -0.347 0.000 2.547 73 G HA2 -0.288 3.673 3.960 0.002 0.000 0.221 73 G HA3 -0.288 3.673 3.960 0.002 0.000 0.221 73 G C -0.877 173.940 174.900 -0.138 0.000 1.140 73 G CA 1.371 46.282 45.100 -0.314 0.000 0.760 73 G HN 0.170 nan 8.290 nan 0.000 0.583 74 P HA 0.052 nan 4.420 nan 0.000 0.223 74 P C 0.637 177.941 177.300 0.006 0.000 1.151 74 P CA 0.380 63.478 63.100 -0.002 0.000 0.787 74 P CB 0.065 31.802 31.700 0.063 0.000 0.788 75 I N 1.347 121.934 120.570 0.029 0.000 2.581 75 I HA -0.061 4.111 4.170 0.002 0.000 0.285 75 I C 1.803 178.020 176.117 0.168 0.000 1.129 75 I CA 0.282 61.633 61.300 0.085 0.000 1.397 75 I CB 0.570 38.639 38.000 0.115 0.000 1.399 75 I HN 0.041 nan 8.210 nan 0.000 0.537 76 K N 4.216 124.648 120.400 0.054 0.000 2.262 76 K HA -0.049 4.272 4.320 0.002 0.000 0.200 76 K C 0.590 177.215 176.600 0.042 0.000 1.049 76 K CA 0.661 56.924 56.287 -0.040 0.000 0.979 76 K CB 0.093 32.537 32.500 -0.093 0.000 0.773 76 K HN 0.640 nan 8.250 nan 0.000 0.474 77 D N 0.554 121.017 120.400 0.104 0.000 2.340 77 D HA 0.101 4.742 4.640 0.002 0.000 0.217 77 D C 0.397 176.818 176.300 0.203 0.000 1.081 77 D CA -0.066 54.042 54.000 0.180 0.000 0.842 77 D CB 0.051 40.920 40.800 0.114 0.000 0.934 77 D HN 0.183 nan 8.370 nan 0.000 0.511 78 M N 0.157 119.800 119.600 0.073 0.000 2.654 78 M HA 0.443 4.925 4.480 0.002 0.000 0.310 78 M C -0.326 175.656 176.300 -0.530 0.000 1.211 78 M CA -0.913 54.262 55.300 -0.207 0.000 0.947 78 M CB 2.633 35.115 32.600 -0.196 0.000 1.647 78 M HN -0.254 nan 8.290 nan 0.000 0.481 79 I N 1.682 121.751 120.570 -0.834 0.000 2.354 79 I HA 0.246 4.418 4.170 0.002 0.000 0.292 79 I C -0.698 174.839 176.117 -0.967 0.000 0.989 79 I CA -0.662 59.983 61.300 -1.091 0.000 1.188 79 I CB 0.823 37.966 38.000 -1.428 0.000 1.342 79 I HN 0.500 nan 8.210 nan 0.000 0.457 80 H N 7.016 125.886 119.070 -0.333 0.000 2.541 80 H HA 0.383 4.940 4.556 0.002 0.000 0.316 80 H C -0.353 174.889 175.328 -0.145 0.000 1.043 80 H CA -0.722 55.201 56.048 -0.208 0.000 1.232 80 H CB 1.604 31.319 29.762 -0.078 0.000 1.406 80 H HN 0.269 nan 8.280 nan 0.000 0.469 81 I N 2.544 123.057 120.570 -0.096 0.000 2.352 81 I HA 0.021 4.192 4.170 0.002 0.000 0.290 81 I C 0.727 176.884 176.117 0.067 0.000 1.036 81 I CA -0.242 61.046 61.300 -0.021 0.000 1.336 81 I CB 0.669 38.601 38.000 -0.113 0.000 1.407 81 I HN 0.344 nan 8.210 nan 0.000 0.497 82 S N 5.968 121.752 115.700 0.141 0.000 2.416 82 S HA 0.101 4.572 4.470 0.002 0.000 0.302 82 S C -0.049 174.611 174.600 0.100 0.000 1.120 82 S CA -0.173 58.133 58.200 0.178 0.000 1.067 82 S CB -0.522 62.795 63.200 0.194 0.000 1.057 82 S HN 0.437 nan 8.310 nan 0.000 0.518 83 H N 2.384 121.408 119.070 -0.077 0.000 2.641 83 H HA 0.633 5.190 4.556 0.002 0.000 0.295 83 H C 0.492 175.549 175.328 -0.451 0.000 1.070 83 H CA 0.933 56.871 56.048 -0.183 0.000 1.257 83 H CB -0.066 29.619 29.762 -0.128 0.000 1.393 83 H HN 0.802 nan 8.280 nan 0.000 0.464 84 G N 4.227 112.467 108.800 -0.934 0.000 2.302 84 G HA2 -0.045 3.916 3.960 0.002 0.000 0.264 84 G HA3 -0.045 3.916 3.960 0.002 0.000 0.264 84 G C -2.954 171.622 174.900 -0.541 0.000 1.335 84 G CA -0.845 43.480 45.100 -1.292 0.000 0.982 84 G HN 0.485 nan 8.290 nan 0.000 0.473 85 P HA 0.362 nan 4.420 nan 0.000 0.275 85 P C 1.105 178.335 177.300 -0.116 0.000 1.266 85 P CA -0.137 62.908 63.100 -0.091 0.000 0.793 85 P CB 1.113 32.778 31.700 -0.058 0.000 1.074 86 V N 0.829 120.699 119.914 -0.074 0.000 2.970 86 V HA -0.070 4.051 4.120 0.002 0.000 0.260 86 V C 2.046 178.016 176.094 -0.207 0.000 1.100 86 V CA 2.484 64.720 62.300 -0.106 0.000 1.122 86 V CB -1.432 30.348 31.823 -0.071 0.000 0.721 86 V HN 0.724 nan 8.190 nan 0.000 0.483 87 G N -0.554 108.117 108.800 -0.216 0.000 2.433 87 G HA2 -0.282 3.679 3.960 0.002 0.000 0.216 87 G HA3 -0.282 3.679 3.960 0.002 0.000 0.216 87 G C 1.714 176.305 174.900 -0.516 0.000 1.186 87 G CA 1.384 46.245 45.100 -0.400 0.000 0.779 87 G HN 0.600 nan 8.290 nan 0.000 0.543 88 C N 0.958 120.090 119.300 -0.280 0.000 2.425 88 C HA 0.117 4.578 4.460 0.002 0.000 0.277 88 C C 3.199 178.133 174.990 -0.092 0.000 1.280 88 C CA 0.429 59.299 59.018 -0.247 0.000 1.744 88 C CB -1.285 25.995 27.740 -0.767 0.000 1.989 88 C HN 0.474 nan 8.230 nan 0.000 0.491 89 G N -0.249 108.494 108.800 -0.095 0.000 2.422 89 G HA2 -0.208 3.753 3.960 0.002 0.000 0.218 89 G HA3 -0.208 3.753 3.960 0.002 0.000 0.218 89 G C 1.601 176.478 174.900 -0.038 0.000 1.140 89 G CA 1.024 46.153 45.100 0.048 0.000 0.775 89 G HN 0.561 nan 8.290 nan 0.000 0.545 90 Q N -0.270 119.398 119.800 -0.219 0.000 2.049 90 Q HA -0.053 4.288 4.340 0.002 0.000 0.198 90 Q C 2.210 178.116 176.000 -0.155 0.000 0.971 90 Q CA 1.281 56.938 55.803 -0.243 0.000 0.833 90 Q CB -0.413 28.099 28.738 -0.377 0.000 0.896 90 Q HN 0.552 nan 8.270 nan 0.000 0.434 91 Y N -0.008 120.317 120.300 0.043 0.000 2.274 91 Y HA -0.061 4.490 4.550 0.002 0.000 0.290 91 Y C 2.370 178.313 175.900 0.073 0.000 1.145 91 Y CA 1.184 59.314 58.100 0.051 0.000 1.203 91 Y CB -0.738 37.746 38.460 0.040 0.000 0.984 91 Y HN 0.281 nan 8.280 nan 0.000 0.533 92 S N -0.159 115.661 115.700 0.200 0.000 2.575 92 S HA 0.065 4.536 4.470 0.002 0.000 0.215 92 S C 0.852 175.523 174.600 0.120 0.000 0.966 92 S CA -0.599 57.703 58.200 0.170 0.000 0.911 92 S CB -0.282 63.046 63.200 0.212 0.000 0.780 92 S HN 0.287 nan 8.310 nan 0.000 0.514 93 R N 1.577 122.134 120.500 0.095 0.000 2.351 93 R HA 0.408 4.749 4.340 0.002 0.000 0.318 93 R C 0.716 177.071 176.300 0.092 0.000 1.055 93 R CA 0.723 56.870 56.100 0.079 0.000 0.968 93 R CB -0.275 30.050 30.300 0.042 0.000 0.974 93 R HN 0.476 nan 8.270 nan 0.000 0.439 94 A N 3.121 126.003 122.820 0.103 0.000 2.826 94 A HA -0.206 4.115 4.320 0.002 0.000 0.274 94 A C 1.201 178.862 177.584 0.128 0.000 1.443 94 A CA 1.183 53.294 52.037 0.123 0.000 0.833 94 A CB -2.081 16.990 19.000 0.119 0.000 1.023 94 A HN 0.991 nan 8.150 nan 0.000 0.600 95 G N -1.085 107.786 108.800 0.117 0.000 2.464 95 G HA2 0.188 4.149 3.960 0.002 0.000 0.217 95 G HA3 0.188 4.149 3.960 0.002 0.000 0.217 95 G C 0.706 175.672 174.900 0.110 0.000 1.138 95 G CA 0.893 46.065 45.100 0.120 0.000 0.793 95 G HN 0.843 nan 8.290 nan 0.000 0.539 96 R N 0.339 120.892 120.500 0.089 0.000 2.338 96 R HA 0.420 4.761 4.340 0.002 0.000 0.317 96 R C -0.159 176.195 176.300 0.090 0.000 0.968 96 R CA -0.690 55.441 56.100 0.051 0.000 0.849 96 R CB 0.689 30.995 30.300 0.010 0.000 1.128 96 R HN -0.005 nan 8.270 nan 0.000 0.448 97 R N 3.450 123.979 120.500 0.048 0.000 4.680 97 R HA 0.076 4.417 4.340 0.002 0.000 0.222 97 R C -0.357 175.952 176.300 0.016 0.000 1.803 97 R CA -0.122 56.031 56.100 0.088 0.000 1.560 97 R CB -0.356 29.901 30.300 -0.072 0.000 1.412 97 R HN 0.597 nan 8.270 nan 0.000 0.815 98 N N 1.124 119.907 118.700 0.138 0.000 2.605 98 N HA -0.002 4.739 4.740 0.002 0.000 0.258 98 N C -0.703 174.984 175.510 0.295 0.000 1.156 98 N CA -0.254 52.871 53.050 0.125 0.000 1.008 98 N CB 0.417 38.967 38.487 0.105 0.000 1.354 98 N HN 0.044 nan 8.380 nan 0.000 0.509 99 Y N 2.148 122.420 120.300 -0.046 0.000 2.457 99 Y HA 0.099 4.650 4.550 0.002 0.000 0.341 99 Y C 0.386 176.314 175.900 0.047 0.000 1.240 99 Y CA -0.818 57.253 58.100 -0.048 0.000 1.437 99 Y CB 0.147 38.455 38.460 -0.253 0.000 1.328 99 Y HN 0.495 nan 8.280 nan 0.000 0.588 100 Y N -0.325 120.085 120.300 0.184 0.000 2.638 100 Y HA 0.679 5.230 4.550 0.002 0.000 0.335 100 Y C -1.814 174.303 175.900 0.361 0.000 1.155 100 Y CA -1.901 56.379 58.100 0.301 0.000 1.046 100 Y CB 0.839 39.398 38.460 0.165 0.000 1.303 100 Y HN 0.198 nan 8.280 nan 0.000 0.460 101 I N 2.519 123.323 120.570 0.390 0.000 2.330 101 I HA 0.807 4.978 4.170 0.002 0.000 0.289 101 I C 0.366 176.603 176.117 0.200 0.000 1.001 101 I CA -0.275 61.109 61.300 0.140 0.000 1.193 101 I CB 0.483 38.519 38.000 0.060 0.000 1.345 101 I HN 0.997 nan 8.210 nan 0.000 0.461 102 G N 4.259 113.128 108.800 0.114 0.000 2.430 102 G HA2 0.385 4.346 3.960 0.002 0.000 0.300 102 G HA3 0.385 4.346 3.960 0.002 0.000 0.300 102 G C -1.466 173.474 174.900 0.067 0.000 1.330 102 G CA -0.469 44.711 45.100 0.134 0.000 0.813 102 G HN 0.298 nan 8.290 nan 0.000 0.487 103 T N 1.781 116.351 114.554 0.027 0.000 2.947 103 T HA 0.510 4.861 4.350 0.002 0.000 0.337 103 T C 0.172 174.857 174.700 -0.025 0.000 1.139 103 T CA -0.155 61.947 62.100 0.004 0.000 0.992 103 T CB 0.742 69.610 68.868 0.000 0.000 1.043 103 T HN 0.547 nan 8.240 nan 0.000 0.498 104 T N 2.642 117.214 114.554 0.030 0.000 2.888 104 T HA 0.412 4.763 4.350 0.002 0.000 0.301 104 T C 1.537 176.264 174.700 0.045 0.000 1.001 104 T CA 0.836 62.956 62.100 0.034 0.000 1.147 104 T CB 0.534 69.483 68.868 0.135 0.000 0.931 104 T HN 0.932 nan 8.240 nan 0.000 0.541 105 G N 1.939 110.769 108.800 0.051 0.000 2.199 105 G HA2 -0.272 3.689 3.960 0.002 0.000 0.254 105 G HA3 -0.272 3.689 3.960 0.002 0.000 0.254 105 G C 0.626 175.763 174.900 0.395 0.000 0.982 105 G CA 0.304 45.597 45.100 0.321 0.000 0.632 105 G HN 0.634 nan 8.290 nan 0.000 0.529 106 V N 0.709 120.689 119.914 0.110 0.000 3.097 106 V HA 0.213 4.334 4.120 0.002 0.000 0.223 106 V C 1.871 178.002 176.094 0.061 0.000 1.199 106 V CA 1.537 63.921 62.300 0.140 0.000 1.260 106 V CB 0.096 31.963 31.823 0.073 0.000 1.155 106 V HN 0.550 nan 8.190 nan 0.000 0.509 107 N N 0.841 119.438 118.700 -0.173 0.000 2.171 107 N HA 0.334 5.075 4.740 0.002 0.000 0.212 107 N C -0.102 175.082 175.510 -0.544 0.000 1.184 107 N CA 0.720 53.663 53.050 -0.177 0.000 0.888 107 N CB 1.551 40.025 38.487 -0.023 0.000 1.038 107 N HN 0.454 nan 8.380 nan 0.000 0.517 108 A N -0.134 122.103 122.820 -0.972 0.000 2.498 108 A HA 0.732 5.053 4.320 0.002 0.000 0.298 108 A C -1.440 175.482 177.584 -1.104 0.000 1.075 108 A CA -0.600 50.946 52.037 -0.817 0.000 0.714 108 A CB 0.670 19.564 19.000 -0.176 0.000 1.299 108 A HN 0.088 nan 8.150 nan 0.000 0.407 109 F N 1.017 120.939 119.950 -0.046 0.000 2.901 109 F HA 0.168 4.696 4.527 0.002 0.000 0.329 109 F C 1.307 177.119 175.800 0.021 0.000 1.185 109 F CA -0.072 57.950 58.000 0.036 0.000 1.114 109 F CB 0.382 39.405 39.000 0.037 0.000 1.199 109 F HN 0.318 nan 8.300 nan 0.000 0.513 110 V N 0.238 120.084 119.914 -0.114 0.000 2.295 110 V HA -0.255 3.866 4.120 0.002 0.000 0.246 110 V C 2.332 178.469 176.094 0.072 0.000 1.049 110 V CA 2.752 64.980 62.300 -0.119 0.000 1.024 110 V CB -0.876 30.600 31.823 -0.578 0.000 0.648 110 V HN 0.562 nan 8.190 nan 0.000 0.447 111 T N -2.965 111.669 114.554 0.134 0.000 3.129 111 T HA 0.279 4.630 4.350 0.002 0.000 0.251 111 T C 0.517 175.276 174.700 0.098 0.000 1.117 111 T CA 0.078 62.270 62.100 0.152 0.000 1.034 111 T CB -0.245 68.740 68.868 0.195 0.000 0.968 111 T HN 0.263 nan 8.240 nan 0.000 0.526 112 M N 2.287 121.940 119.600 0.087 0.000 2.291 112 M HA 0.377 4.858 4.480 0.002 0.000 0.324 112 M C 0.062 176.325 176.300 -0.061 0.000 1.148 112 M CA -0.665 54.603 55.300 -0.053 0.000 1.104 112 M CB 0.578 33.081 32.600 -0.160 0.000 1.483 112 M HN -0.027 nan 8.290 nan 0.000 0.467 113 N N 1.778 120.358 118.700 -0.200 0.000 2.564 113 N HA 0.360 5.102 4.740 0.002 0.000 0.248 113 N C -2.055 173.311 175.510 -0.239 0.000 0.986 113 N CA -0.249 52.738 53.050 -0.106 0.000 0.921 113 N CB 0.310 38.764 38.487 -0.057 0.000 1.136 113 N HN 0.363 nan 8.380 nan 0.000 0.509 114 F N 1.342 121.270 119.950 -0.037 0.000 2.411 114 F HA 0.470 4.998 4.527 0.002 0.000 0.350 114 F C 1.236 177.024 175.800 -0.020 0.000 1.114 114 F CA -0.316 57.648 58.000 -0.061 0.000 1.135 114 F CB 1.854 40.771 39.000 -0.138 0.000 1.120 114 F HN 0.203 nan 8.300 nan 0.000 0.495 115 T N 0.074 114.720 114.554 0.153 0.000 2.868 115 T HA 0.311 4.662 4.350 0.002 0.000 0.306 115 T C 0.467 175.252 174.700 0.143 0.000 1.224 115 T CA -0.347 61.824 62.100 0.118 0.000 1.012 115 T CB 1.321 70.222 68.868 0.053 0.000 1.221 115 T HN 0.562 nan 8.240 nan 0.000 0.499 116 S N 1.752 117.569 115.700 0.195 0.000 2.593 116 S HA 0.140 4.611 4.470 0.002 0.000 0.217 116 S C 0.618 175.387 174.600 0.282 0.000 0.966 116 S CA 0.782 59.154 58.200 0.286 0.000 0.914 116 S CB -0.481 63.044 63.200 0.542 0.000 0.776 116 S HN 0.943 nan 8.310 nan 0.000 0.523 117 D N 0.884 121.391 120.400 0.178 0.000 2.740 117 D HA -0.197 4.445 4.640 0.002 0.000 0.231 117 D C -0.985 175.445 176.300 0.217 0.000 1.194 117 D CA 0.265 54.346 54.000 0.135 0.000 0.673 117 D CB -1.971 38.876 40.800 0.079 0.000 0.995 117 D HN 0.289 nan 8.370 nan 0.000 0.411 118 F N 0.834 120.760 119.950 -0.040 0.000 2.607 118 F HA 0.160 4.688 4.527 0.002 0.000 0.374 118 F C 1.566 177.346 175.800 -0.033 0.000 1.104 118 F CA 0.247 58.221 58.000 -0.045 0.000 1.296 118 F CB 0.464 39.413 39.000 -0.085 0.000 1.085 118 F HN 0.143 nan 8.300 nan 0.000 0.584 119 Q N 1.635 121.464 119.800 0.050 0.000 2.486 119 Q HA 0.191 4.532 4.340 0.002 0.000 0.274 119 Q C 1.181 177.168 176.000 -0.022 0.000 1.076 119 Q CA -0.693 55.119 55.803 0.014 0.000 0.872 119 Q CB 0.786 29.520 28.738 -0.006 0.000 1.383 119 Q HN 0.666 nan 8.270 nan 0.000 0.478 120 E N 0.861 121.051 120.200 -0.016 0.000 2.130 120 E HA -0.238 4.113 4.350 0.002 0.000 0.196 120 E C 1.520 178.082 176.600 -0.064 0.000 0.998 120 E CA 2.029 58.408 56.400 -0.035 0.000 0.806 120 E CB 0.203 29.889 29.700 -0.025 0.000 0.738 120 E HN 0.500 nan 8.360 nan 0.000 0.459 121 K N -0.002 120.378 120.400 -0.035 0.000 2.147 121 K HA -0.166 4.155 4.320 0.002 0.000 0.205 121 K C 1.178 177.748 176.600 -0.049 0.000 1.049 121 K CA 1.602 57.901 56.287 0.020 0.000 0.936 121 K CB 0.003 32.559 32.500 0.093 0.000 0.722 121 K HN 0.079 nan 8.250 nan 0.000 0.446 122 D N 1.419 121.699 120.400 -0.200 0.000 2.183 122 D HA -0.056 4.585 4.640 0.002 0.000 0.203 122 D C 2.080 178.184 176.300 -0.327 0.000 0.969 122 D CA 0.741 54.471 54.000 -0.450 0.000 0.842 122 D CB 0.034 40.213 40.800 -1.035 0.000 0.957 122 D HN 0.194 nan 8.370 nan 0.000 0.484 123 I N 0.868 121.343 120.570 -0.160 0.000 2.252 123 I HA -0.152 4.019 4.170 0.002 0.000 0.245 123 I C 2.475 178.508 176.117 -0.139 0.000 1.102 123 I CA 0.666 61.938 61.300 -0.047 0.000 1.385 123 I CB -0.795 37.200 38.000 -0.008 0.000 1.064 123 I HN -0.100 nan 8.210 nan 0.000 0.414 124 V N -0.035 119.722 119.914 -0.262 0.000 2.379 124 V HA -0.177 3.945 4.120 0.002 0.000 0.245 124 V C 1.848 177.550 176.094 -0.653 0.000 1.044 124 V CA 1.648 63.630 62.300 -0.530 0.000 1.036 124 V CB -0.484 30.864 31.823 -0.791 0.000 0.664 124 V HN 0.195 nan 8.190 nan 0.000 0.453 125 F N -0.196 119.720 119.950 -0.057 0.000 2.706 125 F HA 0.614 5.142 4.527 0.002 0.000 0.308 125 F C 1.137 176.905 175.800 -0.053 0.000 1.095 125 F CA 0.209 58.178 58.000 -0.051 0.000 1.244 125 F CB 0.238 39.205 39.000 -0.054 0.000 1.063 125 F HN 0.226 nan 8.300 nan 0.000 0.582 126 G N -0.024 108.796 108.800 0.034 0.000 2.629 126 G HA2 0.151 4.112 3.960 0.002 0.000 0.686 126 G HA3 0.151 4.112 3.960 0.002 0.000 0.686 126 G C 0.553 175.421 174.900 -0.054 0.000 1.232 126 G CA -0.583 44.531 45.100 0.023 0.000 0.803 126 G HN 0.469 nan 8.290 nan 0.000 0.638 127 G N -0.924 107.870 108.800 -0.010 0.000 3.126 127 G HA2 0.371 4.332 3.960 0.002 0.000 0.224 127 G HA3 0.371 4.332 3.960 0.002 0.000 0.224 127 G C 0.836 175.827 174.900 0.151 0.000 1.142 127 G CA 1.279 46.365 45.100 -0.023 0.000 0.759 127 G HN 0.595 nan 8.290 nan 0.000 0.550 128 D N 1.231 121.703 120.400 0.119 0.000 2.149 128 D HA -0.026 4.615 4.640 0.002 0.000 0.201 128 D C 2.284 178.612 176.300 0.048 0.000 0.972 128 D CA 0.739 54.797 54.000 0.098 0.000 0.835 128 D CB 0.154 40.996 40.800 0.070 0.000 0.966 128 D HN 0.265 nan 8.370 nan 0.000 0.476 129 K N 0.640 121.057 120.400 0.027 0.000 2.097 129 K HA -0.105 4.216 4.320 0.002 0.000 0.205 129 K C 2.057 178.661 176.600 0.007 0.000 1.050 129 K CA 0.713 57.004 56.287 0.007 0.000 0.938 129 K CB 0.057 32.553 32.500 -0.005 0.000 0.718 129 K HN 0.002 nan 8.250 nan 0.000 0.442 130 K N 1.029 121.437 120.400 0.013 0.000 2.057 130 K HA -0.161 4.160 4.320 0.002 0.000 0.207 130 K C 2.126 178.758 176.600 0.053 0.000 1.049 130 K CA 0.943 57.245 56.287 0.026 0.000 0.931 130 K CB -0.062 32.440 32.500 0.002 0.000 0.714 130 K HN -0.013 nan 8.250 nan 0.000 0.440 131 L N 0.846 122.111 121.223 0.071 0.000 2.056 131 L HA -0.070 4.271 4.340 0.002 0.000 0.207 131 L C 2.146 178.983 176.870 -0.055 0.000 1.078 131 L CA 2.005 56.834 54.840 -0.018 0.000 0.749 131 L CB -0.706 41.288 42.059 -0.109 0.000 0.901 131 L HN 0.208 nan 8.230 nan 0.000 0.433 132 A N -0.573 122.227 122.820 -0.033 0.000 1.902 132 A HA -0.259 4.062 4.320 0.002 0.000 0.217 132 A C 2.367 179.933 177.584 -0.029 0.000 1.181 132 A CA 1.967 53.981 52.037 -0.038 0.000 0.623 132 A CB -0.607 18.379 19.000 -0.024 0.000 0.818 132 A HN 0.418 nan 8.150 nan 0.000 0.443 133 K N -0.021 120.371 120.400 -0.013 0.000 2.097 133 K HA -0.024 4.297 4.320 0.002 0.000 0.205 133 K C 1.827 178.426 176.600 -0.001 0.000 1.050 133 K CA 1.402 57.686 56.287 -0.006 0.000 0.938 133 K CB -0.557 31.944 32.500 0.001 0.000 0.718 133 K HN 0.461 nan 8.250 nan 0.000 0.442 134 L N 0.162 121.387 121.223 0.002 0.000 2.012 134 L HA -0.134 4.207 4.340 0.002 0.000 0.210 134 L C 2.046 178.905 176.870 -0.019 0.000 1.073 134 L CA 1.492 56.338 54.840 0.010 0.000 0.748 134 L CB -0.219 41.851 42.059 0.019 0.000 0.891 134 L HN 0.223 nan 8.230 nan 0.000 0.431 135 I N 0.163 120.699 120.570 -0.057 0.000 2.208 135 I HA -0.319 3.852 4.170 0.002 0.000 0.245 135 I C 2.053 178.139 176.117 -0.052 0.000 1.097 135 I CA 1.450 62.701 61.300 -0.083 0.000 1.363 135 I CB -0.516 37.421 38.000 -0.105 0.000 1.051 135 I HN 0.336 nan 8.210 nan 0.000 0.413 136 D N 0.677 121.058 120.400 -0.032 0.000 2.144 136 D HA -0.177 4.464 4.640 0.002 0.000 0.199 136 D C 2.103 178.402 176.300 -0.002 0.000 0.984 136 D CA 1.194 55.183 54.000 -0.019 0.000 0.834 136 D CB -0.219 40.573 40.800 -0.014 0.000 0.955 136 D HN 0.439 nan 8.370 nan 0.000 0.465 137 E N 0.219 120.427 120.200 0.013 0.000 2.072 137 E HA -0.100 4.251 4.350 0.002 0.000 0.191 137 E C 2.302 178.950 176.600 0.080 0.000 0.985 137 E CA 0.451 56.876 56.400 0.041 0.000 0.801 137 E CB 0.117 29.851 29.700 0.058 0.000 0.750 137 E HN 0.062 nan 8.360 nan 0.000 0.452 138 V N 1.833 121.795 119.914 0.080 0.000 2.287 138 V HA -0.255 3.866 4.120 0.002 0.000 0.248 138 V C 2.266 178.419 176.094 0.097 0.000 1.053 138 V CA 1.745 64.121 62.300 0.127 0.000 1.027 138 V CB -0.401 31.378 31.823 -0.073 0.000 0.646 138 V HN 0.214 nan 8.190 nan 0.000 0.447 139 E N 0.032 120.238 120.200 0.009 0.000 2.077 139 E HA -0.166 4.186 4.350 0.002 0.000 0.193 139 E C 2.355 178.955 176.600 -0.000 0.000 0.989 139 E CA 1.847 58.243 56.400 -0.006 0.000 0.800 139 E CB -0.553 29.133 29.700 -0.024 0.000 0.746 139 E HN 0.621 nan 8.360 nan 0.000 0.452 140 T N 1.279 115.829 114.554 -0.007 0.000 2.737 140 T HA -0.054 4.297 4.350 0.002 0.000 0.265 140 T C 1.992 176.642 174.700 -0.084 0.000 1.038 140 T CA 0.827 62.908 62.100 -0.031 0.000 1.144 140 T CB -0.071 68.780 68.868 -0.027 0.000 0.866 140 T HN 0.089 nan 8.240 nan 0.000 0.434 141 L N -0.858 120.284 121.223 -0.134 0.000 2.529 141 L HA 0.287 4.628 4.340 0.002 0.000 0.223 141 L C -0.079 176.303 176.870 -0.813 0.000 1.113 141 L CA 0.429 55.006 54.840 -0.437 0.000 0.861 141 L CB 0.282 42.072 42.059 -0.448 0.000 1.012 141 L HN 0.187 nan 8.230 nan 0.000 0.461 142 F N -0.587 119.383 119.950 0.033 0.000 2.593 142 F HA 0.301 4.829 4.527 0.002 0.000 0.336 142 F C -1.645 174.161 175.800 0.010 0.000 1.491 142 F CA -1.604 56.424 58.000 0.047 0.000 1.114 142 F CB 0.338 39.295 39.000 -0.071 0.000 1.468 142 F HN -0.165 nan 8.300 nan 0.000 0.579 143 P HA -0.107 nan 4.420 nan 0.000 0.222 143 P C 1.148 178.507 177.300 0.098 0.000 1.147 143 P CA 1.232 64.372 63.100 0.066 0.000 0.790 143 P CB 0.470 32.190 31.700 0.033 0.000 0.780 144 L N -0.264 121.064 121.223 0.175 0.000 2.612 144 L HA 0.054 4.395 4.340 0.002 0.000 0.230 144 L C 0.944 177.960 176.870 0.244 0.000 1.140 144 L CA -0.351 54.604 54.840 0.191 0.000 0.896 144 L CB -1.285 40.893 42.059 0.198 0.000 1.065 144 L HN 0.067 nan 8.230 nan 0.000 0.447 145 N N 0.132 118.938 118.700 0.176 0.000 2.441 145 N HA -0.038 4.703 4.740 0.002 0.000 0.251 145 N C 0.480 176.003 175.510 0.022 0.000 1.242 145 N CA 0.006 53.076 53.050 0.034 0.000 0.898 145 N CB 0.569 38.832 38.487 -0.374 0.000 1.100 145 N HN -0.086 nan 8.380 nan 0.000 0.443 146 K N 0.468 120.885 120.400 0.027 0.000 2.373 146 K HA 0.291 4.612 4.320 0.002 0.000 0.202 146 K C 0.166 176.750 176.600 -0.025 0.000 1.025 146 K CA -0.030 56.267 56.287 0.017 0.000 1.115 146 K CB 0.378 32.907 32.500 0.049 0.000 0.858 146 K HN 0.828 nan 8.250 nan 0.000 0.525 147 G N 0.900 109.645 108.800 -0.092 0.000 2.350 147 G HA2 0.227 4.188 3.960 0.002 0.000 0.304 147 G HA3 0.227 4.188 3.960 0.002 0.000 0.304 147 G C -1.727 173.032 174.900 -0.235 0.000 1.421 147 G CA -1.022 44.007 45.100 -0.119 0.000 0.934 147 G HN 0.013 nan 8.290 nan 0.000 0.632 148 I N 0.895 121.312 120.570 -0.254 0.000 2.608 148 I HA 0.622 4.793 4.170 0.002 0.000 0.295 148 I C 0.357 176.263 176.117 -0.353 0.000 1.049 148 I CA -0.939 60.148 61.300 -0.355 0.000 1.063 148 I CB 2.440 40.238 38.000 -0.336 0.000 1.248 148 I HN 0.752 nan 8.210 nan 0.000 0.424 149 S N 4.723 120.190 115.700 -0.389 0.000 2.568 149 S HA 0.768 5.239 4.470 0.002 0.000 0.302 149 S C -0.867 173.500 174.600 -0.390 0.000 1.082 149 S CA -0.649 57.271 58.200 -0.467 0.000 1.009 149 S CB 2.079 64.921 63.200 -0.597 0.000 1.069 149 S HN 0.294 nan 8.310 nan 0.000 0.500 150 V N 3.409 123.065 119.914 -0.430 0.000 2.304 150 V HA 0.390 4.512 4.120 0.002 0.000 0.278 150 V C -0.644 175.295 176.094 -0.259 0.000 1.018 150 V CA -0.584 61.522 62.300 -0.324 0.000 0.814 150 V CB 1.050 32.655 31.823 -0.363 0.000 1.021 150 V HN 0.872 nan 8.190 nan 0.000 0.440 151 Q N 2.704 122.420 119.800 -0.139 0.000 2.406 151 Q HA 0.361 4.702 4.340 0.002 0.000 0.242 151 Q C 0.101 176.145 176.000 0.072 0.000 1.036 151 Q CA -0.118 55.646 55.803 -0.065 0.000 0.904 151 Q CB 1.477 30.191 28.738 -0.039 0.000 1.244 151 Q HN 0.663 nan 8.270 nan 0.000 0.478 152 S N 2.753 118.463 115.700 0.018 0.000 2.516 152 S HA 0.080 4.551 4.470 0.002 0.000 0.282 152 S C 0.384 174.975 174.600 -0.015 0.000 1.286 152 S CA -0.142 58.059 58.200 0.002 0.000 1.066 152 S CB 0.713 63.892 63.200 -0.035 0.000 0.884 152 S HN 0.379 nan 8.310 nan 0.000 0.491 153 E N 1.163 121.274 120.200 -0.147 0.000 2.322 153 E HA 0.194 4.545 4.350 0.002 0.000 0.257 153 E C 0.917 177.415 176.600 -0.170 0.000 1.155 153 E CA -0.848 55.410 56.400 -0.236 0.000 0.936 153 E CB 0.363 29.832 29.700 -0.384 0.000 1.130 153 E HN 0.599 nan 8.360 nan 0.000 0.465 154 C N 1.145 120.376 119.300 -0.115 0.000 2.363 154 C HA -0.165 4.296 4.460 0.002 0.000 0.274 154 C C -0.424 174.640 174.990 0.123 0.000 1.183 154 C CA 1.056 60.122 59.018 0.080 0.000 1.771 154 C CB -1.738 26.079 27.740 0.129 0.000 2.059 154 C HN 0.715 nan 8.230 nan 0.000 0.455 155 P HA -0.060 nan 4.420 nan 0.000 0.222 155 P C 1.490 178.794 177.300 0.006 0.000 1.147 155 P CA 1.090 64.180 63.100 -0.016 0.000 0.790 155 P CB -0.265 31.399 31.700 -0.060 0.000 0.780 156 I N -0.181 120.355 120.570 -0.057 0.000 2.091 156 I HA -0.172 3.999 4.170 0.002 0.000 0.239 156 I C 2.397 178.556 176.117 0.069 0.000 1.061 156 I CA 2.349 63.636 61.300 -0.022 0.000 1.317 156 I CB -2.215 35.744 38.000 -0.069 0.000 1.031 156 I HN 0.039 nan 8.210 nan 0.000 0.401 157 G N 0.383 109.257 108.800 0.124 0.000 2.511 157 G HA2 -0.051 3.910 3.960 0.002 0.000 0.217 157 G HA3 -0.051 3.910 3.960 0.002 0.000 0.217 157 G C 1.837 176.812 174.900 0.125 0.000 1.133 157 G CA 0.032 45.226 45.100 0.156 0.000 0.792 157 G HN 0.315 nan 8.290 nan 0.000 0.539 158 L N 0.734 122.015 121.223 0.097 0.000 2.141 158 L HA 0.061 4.402 4.340 0.002 0.000 0.209 158 L C 2.564 179.428 176.870 -0.010 0.000 1.094 158 L CA 0.868 55.693 54.840 -0.025 0.000 0.763 158 L CB -0.251 41.760 42.059 -0.081 0.000 0.908 158 L HN 0.424 nan 8.230 nan 0.000 0.437 159 I N -3.774 116.810 120.570 0.024 0.000 3.883 159 I HA 0.356 4.527 4.170 0.002 0.000 0.326 159 I C 1.171 177.308 176.117 0.033 0.000 1.283 159 I CA 0.539 61.852 61.300 0.022 0.000 1.161 159 I CB -0.021 38.002 38.000 0.039 0.000 1.012 159 I HN 0.210 nan 8.210 nan 0.000 0.421 160 G N 1.768 110.594 108.800 0.044 0.000 2.160 160 G HA2 -0.234 3.727 3.960 0.002 0.000 0.244 160 G HA3 -0.234 3.727 3.960 0.002 0.000 0.244 160 G C -0.369 174.567 174.900 0.059 0.000 1.022 160 G CA 0.217 45.345 45.100 0.046 0.000 0.741 160 G HN 0.506 nan 8.290 nan 0.000 0.508 161 D N 0.059 120.505 120.400 0.078 0.000 2.368 161 D HA 0.422 5.063 4.640 0.002 0.000 0.240 161 D C 0.244 176.591 176.300 0.077 0.000 1.169 161 D CA 0.143 54.200 54.000 0.094 0.000 0.906 161 D CB 0.834 41.722 40.800 0.147 0.000 1.187 161 D HN 0.126 nan 8.370 nan 0.000 0.435 162 D N 0.951 121.394 120.400 0.071 0.000 2.517 162 D HA 0.103 4.744 4.640 0.002 0.000 0.301 162 D C 1.236 177.557 176.300 0.035 0.000 1.202 162 D CA -0.424 53.607 54.000 0.051 0.000 0.910 162 D CB -0.263 40.564 40.800 0.045 0.000 1.021 162 D HN 0.418 nan 8.370 nan 0.000 0.499 163 I N -1.204 119.381 120.570 0.025 0.000 2.493 163 I HA -0.096 4.075 4.170 0.002 0.000 0.254 163 I C 1.161 177.224 176.117 -0.089 0.000 1.160 163 I CA 0.828 62.106 61.300 -0.036 0.000 1.445 163 I CB 0.131 38.100 38.000 -0.052 0.000 1.086 163 I HN -0.069 nan 8.210 nan 0.000 0.433 164 E N 1.428 121.604 120.200 -0.039 0.000 2.072 164 E HA -0.177 4.174 4.350 0.002 0.000 0.191 164 E C 2.406 179.030 176.600 0.040 0.000 0.985 164 E CA 1.578 57.976 56.400 -0.004 0.000 0.801 164 E CB -0.331 29.442 29.700 0.121 0.000 0.750 164 E HN 0.555 nan 8.360 nan 0.000 0.452 165 S N -0.210 115.514 115.700 0.040 0.000 2.368 165 S HA -0.128 4.343 4.470 0.002 0.000 0.225 165 S C 2.016 176.623 174.600 0.012 0.000 1.030 165 S CA 1.113 59.338 58.200 0.042 0.000 0.999 165 S CB -0.229 62.993 63.200 0.037 0.000 0.844 165 S HN 0.106 nan 8.310 nan 0.000 0.459 166 V N 1.510 121.413 119.914 -0.020 0.000 2.343 166 V HA -0.108 4.013 4.120 0.002 0.000 0.247 166 V C 2.704 178.754 176.094 -0.075 0.000 1.051 166 V CA 2.134 64.407 62.300 -0.045 0.000 1.036 166 V CB -1.073 30.713 31.823 -0.062 0.000 0.654 166 V HN 0.491 nan 8.190 nan 0.000 0.451 167 S N -0.607 115.016 115.700 -0.129 0.000 2.368 167 S HA -0.200 4.272 4.470 0.002 0.000 0.225 167 S C 2.008 176.569 174.600 -0.065 0.000 1.030 167 S CA 1.454 59.535 58.200 -0.197 0.000 0.999 167 S CB -0.247 62.689 63.200 -0.441 0.000 0.844 167 S HN 0.567 nan 8.310 nan 0.000 0.459 168 K N 0.600 121.028 120.400 0.047 0.000 2.025 168 K HA -0.027 4.294 4.320 0.002 0.000 0.207 168 K C 2.095 178.735 176.600 0.068 0.000 1.049 168 K CA 1.192 57.565 56.287 0.144 0.000 0.933 168 K CB -0.355 32.251 32.500 0.177 0.000 0.714 168 K HN 0.160 nan 8.250 nan 0.000 0.438 169 V N 1.900 121.834 119.914 0.034 0.000 2.307 169 V HA -0.216 3.905 4.120 0.002 0.000 0.245 169 V C 2.122 178.218 176.094 0.003 0.000 1.045 169 V CA 1.586 63.897 62.300 0.018 0.000 1.024 169 V CB -0.293 31.536 31.823 0.010 0.000 0.651 169 V HN 0.222 nan 8.190 nan 0.000 0.449 170 K N 0.613 121.003 120.400 -0.017 0.000 2.103 170 K HA -0.011 4.310 4.320 0.002 0.000 0.204 170 K C 2.228 178.813 176.600 -0.025 0.000 1.052 170 K CA 1.343 57.611 56.287 -0.031 0.000 0.945 170 K CB -0.992 31.472 32.500 -0.059 0.000 0.722 170 K HN 0.518 nan 8.250 nan 0.000 0.443 171 G N 1.271 110.061 108.800 -0.016 0.000 2.418 171 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 171 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 171 G C 1.701 176.613 174.900 0.020 0.000 1.158 171 G CA 1.108 46.209 45.100 0.001 0.000 0.771 171 G HN 0.367 nan 8.290 nan 0.000 0.545 172 A N 0.591 123.428 122.820 0.029 0.000 1.930 172 A HA 0.020 4.341 4.320 0.002 0.000 0.217 172 A C 2.147 179.739 177.584 0.014 0.000 1.175 172 A CA 1.903 53.956 52.037 0.027 0.000 0.627 172 A CB -0.418 18.600 19.000 0.030 0.000 0.815 172 A HN 0.467 nan 8.150 nan 0.000 0.443 173 E N -0.062 120.142 120.200 0.006 0.000 2.077 173 E HA -0.138 4.213 4.350 0.002 0.000 0.193 173 E C 1.471 178.069 176.600 -0.002 0.000 0.989 173 E CA 1.170 57.571 56.400 0.001 0.000 0.800 173 E CB -0.136 29.561 29.700 -0.005 0.000 0.746 173 E HN 0.628 nan 8.360 nan 0.000 0.452 174 L N 0.199 121.418 121.223 -0.007 0.000 2.607 174 L HA 0.157 4.499 4.340 0.002 0.000 0.228 174 L C 0.395 177.263 176.870 -0.004 0.000 1.123 174 L CA -0.114 54.720 54.840 -0.010 0.000 0.890 174 L CB 0.352 42.396 42.059 -0.024 0.000 1.103 174 L HN -0.079 nan 8.230 nan 0.000 0.468 175 S N 0.953 116.656 115.700 0.004 0.000 3.628 175 S HA -0.208 4.263 4.470 0.002 0.000 0.373 175 S C 0.038 174.643 174.600 0.009 0.000 0.968 175 S CA 0.879 59.086 58.200 0.012 0.000 1.215 175 S CB -1.112 62.095 63.200 0.012 0.000 0.912 175 S HN 0.577 nan 8.310 nan 0.000 0.495 176 K N 0.189 120.592 120.400 0.004 0.000 2.469 176 K HA 0.497 4.818 4.320 0.002 0.000 0.254 176 K C -0.585 176.016 176.600 0.002 0.000 0.939 176 K CA -0.599 55.684 56.287 -0.007 0.000 0.812 176 K CB 1.427 33.906 32.500 -0.036 0.000 1.301 176 K HN 0.050 nan 8.250 nan 0.000 0.433 177 T N 4.027 118.584 114.554 0.006 0.000 2.752 177 T HA 0.328 4.679 4.350 0.002 0.000 0.295 177 T C -0.179 174.489 174.700 -0.054 0.000 0.923 177 T CA 0.037 62.151 62.100 0.024 0.000 1.112 177 T CB -0.295 68.604 68.868 0.052 0.000 0.884 177 T HN 0.331 nan 8.240 nan 0.000 0.525 178 I N 3.775 124.290 120.570 -0.090 0.000 2.439 178 I HA 0.352 4.523 4.170 0.002 0.000 0.285 178 I C -0.556 175.315 176.117 -0.410 0.000 1.021 178 I CA -1.023 60.137 61.300 -0.233 0.000 1.091 178 I CB 1.841 39.711 38.000 -0.216 0.000 1.242 178 I HN 0.254 nan 8.210 nan 0.000 0.439 179 V N 8.067 127.674 119.914 -0.512 0.000 2.334 179 V HA 0.348 4.469 4.120 0.002 0.000 0.281 179 V C -2.184 173.412 176.094 -0.829 0.000 1.016 179 V CA -1.741 60.099 62.300 -0.767 0.000 0.832 179 V CB 1.370 32.819 31.823 -0.623 0.000 0.999 179 V HN 0.537 nan 8.190 nan 0.000 0.439 180 P HA 0.303 nan 4.420 nan 0.000 0.282 180 P C -0.865 176.155 177.300 -0.468 0.000 1.262 180 P CA -0.153 62.571 63.100 -0.627 0.000 0.773 180 P CB 1.632 32.991 31.700 -0.570 0.000 0.879 181 V N 5.729 125.428 119.914 -0.358 0.000 2.407 181 V HA 0.333 4.454 4.120 0.002 0.000 0.291 181 V C 0.851 176.856 176.094 -0.148 0.000 1.018 181 V CA -0.617 61.533 62.300 -0.249 0.000 0.842 181 V CB 1.766 33.378 31.823 -0.352 0.000 0.996 181 V HN 0.386 nan 8.190 nan 0.000 0.426 182 R N 3.011 123.453 120.500 -0.096 0.000 4.071 182 R HA 0.176 4.517 4.340 0.002 0.000 0.220 182 R C 0.533 176.766 176.300 -0.111 0.000 1.614 182 R CA -0.094 55.955 56.100 -0.085 0.000 1.505 182 R CB 0.113 30.380 30.300 -0.055 0.000 1.384 182 R HN 0.938 nan 8.270 nan 0.000 0.758 183 C N -1.279 117.958 119.300 -0.105 0.000 2.404 183 C HA 0.322 4.783 4.460 0.002 0.000 0.325 183 C C 0.143 175.057 174.990 -0.127 0.000 1.363 183 C CA -1.128 57.828 59.018 -0.104 0.000 1.775 183 C CB -1.337 26.366 27.740 -0.062 0.000 2.254 183 C HN 0.376 nan 8.230 nan 0.000 0.568 184 E N 1.226 121.280 120.200 -0.244 0.000 2.608 184 E HA 0.289 4.640 4.350 0.002 0.000 0.259 184 E C 1.544 177.885 176.600 -0.431 0.000 0.951 184 E CA 1.006 57.179 56.400 -0.379 0.000 0.945 184 E CB 0.427 29.733 29.700 -0.657 0.000 0.916 184 E HN 0.613 nan 8.360 nan 0.000 0.477 185 G N 2.656 111.322 108.800 -0.222 0.000 2.470 185 G HA2 -0.262 3.699 3.960 0.002 0.000 0.220 185 G HA3 -0.262 3.699 3.960 0.002 0.000 0.220 185 G C 1.079 175.926 174.900 -0.090 0.000 1.121 185 G CA 0.698 45.734 45.100 -0.106 0.000 0.766 185 G HN 0.665 nan 8.290 nan 0.000 0.553 186 F N 0.798 120.736 119.950 -0.019 0.000 2.451 186 F HA 0.336 4.864 4.527 0.002 0.000 0.299 186 F C 1.260 177.051 175.800 -0.016 0.000 1.101 186 F CA -0.698 57.291 58.000 -0.019 0.000 1.436 186 F CB -0.233 38.753 39.000 -0.024 0.000 1.074 186 F HN -0.127 nan 8.300 nan 0.000 0.553 187 R N 1.449 121.735 120.500 -0.356 0.000 2.539 187 R HA 0.435 4.776 4.340 0.002 0.000 0.275 187 R C 1.033 177.284 176.300 -0.082 0.000 1.077 187 R CA 0.267 56.250 56.100 -0.196 0.000 1.097 187 R CB 0.222 30.336 30.300 -0.310 0.000 1.018 187 R HN 0.489 nan 8.270 nan 0.000 0.483 188 G N 0.327 109.108 108.800 -0.031 0.000 2.575 188 G HA2 -0.319 3.642 3.960 0.002 0.000 0.267 188 G HA3 -0.319 3.642 3.960 0.002 0.000 0.267 188 G C 0.376 175.279 174.900 0.005 0.000 1.264 188 G CA 0.058 45.148 45.100 -0.017 0.000 0.935 188 G HN 0.819 nan 8.290 nan 0.000 0.568 189 V N -3.531 116.388 119.914 0.007 0.000 3.382 189 V HA 0.713 4.834 4.120 0.002 0.000 0.296 189 V C 0.535 176.652 176.094 0.039 0.000 1.529 189 V CA 1.612 63.929 62.300 0.028 0.000 1.048 189 V CB -0.237 31.609 31.823 0.038 0.000 0.878 189 V HN 2.679 nan 8.190 nan 0.000 0.442 190 S N -1.002 114.701 115.700 0.005 0.000 2.654 190 S HA 0.286 4.757 4.470 0.002 0.000 0.267 190 S C 0.158 174.662 174.600 -0.160 0.000 1.151 190 S CA 0.052 58.249 58.200 -0.005 0.000 0.873 190 S CB 1.228 64.494 63.200 0.110 0.000 1.181 190 S HN 0.054 nan 8.310 nan 0.000 0.489 191 Q N 1.106 120.710 119.800 -0.325 0.000 2.181 191 Q HA -0.024 4.317 4.340 0.002 0.000 0.205 191 Q C 2.190 177.685 176.000 -0.840 0.000 0.980 191 Q CA 1.962 57.397 55.803 -0.614 0.000 0.862 191 Q CB -0.535 27.656 28.738 -0.912 0.000 0.905 191 Q HN 0.674 nan 8.270 nan 0.000 0.429 192 S N -0.015 115.262 115.700 -0.705 0.000 2.365 192 S HA -0.178 4.293 4.470 0.002 0.000 0.225 192 S C 1.707 176.163 174.600 -0.240 0.000 1.039 192 S CA 1.166 59.080 58.200 -0.478 0.000 1.033 192 S CB -0.251 63.047 63.200 0.164 0.000 0.887 192 S HN 0.394 nan 8.310 nan 0.000 0.447 193 L N 1.637 122.784 121.223 -0.127 0.000 2.141 193 L HA 0.148 4.489 4.340 0.002 0.000 0.209 193 L C 2.347 179.148 176.870 -0.114 0.000 1.094 193 L CA 1.888 56.689 54.840 -0.064 0.000 0.763 193 L CB -1.254 40.770 42.059 -0.058 0.000 0.908 193 L HN 0.407 nan 8.230 nan 0.000 0.437 194 G N -1.710 106.979 108.800 -0.185 0.000 2.442 194 G HA2 -0.299 3.663 3.960 0.002 0.000 0.219 194 G HA3 -0.299 3.663 3.960 0.002 0.000 0.219 194 G C 1.329 176.208 174.900 -0.035 0.000 1.141 194 G CA 1.155 46.175 45.100 -0.133 0.000 0.763 194 G HN 0.619 nan 8.290 nan 0.000 0.554 195 H N -1.444 117.579 119.070 -0.078 0.000 2.319 195 H HA -0.100 4.457 4.556 0.002 0.000 0.299 195 H C 2.296 177.592 175.328 -0.054 0.000 1.092 195 H CA 1.321 57.349 56.048 -0.034 0.000 1.302 195 H CB -0.165 29.618 29.762 0.034 0.000 1.373 195 H HN 0.541 nan 8.280 nan 0.000 0.497 196 H N 0.356 119.285 119.070 -0.236 0.000 2.357 196 H HA -0.090 4.468 4.556 0.002 0.000 0.301 196 H C 2.243 177.404 175.328 -0.279 0.000 1.082 196 H CA 1.069 56.718 56.048 -0.664 0.000 1.342 196 H CB 0.152 29.431 29.762 -0.805 0.000 1.389 196 H HN 0.200 nan 8.280 nan 0.000 0.511 197 I N 0.669 121.212 120.570 -0.045 0.000 2.163 197 I HA -0.304 3.868 4.170 0.002 0.000 0.243 197 I C 2.823 178.996 176.117 0.093 0.000 1.085 197 I CA 1.103 62.386 61.300 -0.028 0.000 1.347 197 I CB -0.343 37.625 38.000 -0.052 0.000 1.044 197 I HN 0.374 nan 8.210 nan 0.000 0.408 198 A N 0.573 123.487 122.820 0.156 0.000 1.902 198 A HA -0.219 4.102 4.320 0.002 0.000 0.217 198 A C 2.104 179.847 177.584 0.266 0.000 1.181 198 A CA 1.904 54.145 52.037 0.339 0.000 0.623 198 A CB -0.914 18.256 19.000 0.283 0.000 0.818 198 A HN 0.494 nan 8.150 nan 0.000 0.443 199 N N -0.170 118.622 118.700 0.153 0.000 2.120 199 N HA -0.162 4.579 4.740 0.002 0.000 0.188 199 N C 0.959 176.562 175.510 0.154 0.000 1.024 199 N CA 1.483 54.623 53.050 0.149 0.000 0.852 199 N CB -0.248 38.334 38.487 0.159 0.000 1.003 199 N HN 0.403 nan 8.380 nan 0.000 0.424 200 D N 0.950 121.432 120.400 0.137 0.000 2.144 200 D HA -0.060 4.581 4.640 0.002 0.000 0.199 200 D C 1.864 178.270 176.300 0.176 0.000 0.984 200 D CA 0.639 54.699 54.000 0.100 0.000 0.834 200 D CB -0.261 40.564 40.800 0.041 0.000 0.955 200 D HN 0.229 nan 8.370 nan 0.000 0.465 201 A N 0.409 123.398 122.820 0.282 0.000 1.930 201 A HA -0.111 4.210 4.320 0.002 0.000 0.217 201 A C 2.478 180.385 177.584 0.539 0.000 1.175 201 A CA 1.010 53.310 52.037 0.438 0.000 0.627 201 A CB -0.671 18.552 19.000 0.372 0.000 0.815 201 A HN 0.134 nan 8.150 nan 0.000 0.443 202 V N 0.312 120.506 119.914 0.466 0.000 2.287 202 V HA -0.294 3.827 4.120 0.002 0.000 0.248 202 V C 2.661 178.890 176.094 0.226 0.000 1.053 202 V CA 2.373 64.851 62.300 0.296 0.000 1.027 202 V CB -0.843 31.009 31.823 0.048 0.000 0.646 202 V HN 0.689 nan 8.190 nan 0.000 0.447 203 R N 0.103 120.685 120.500 0.137 0.000 2.080 203 R HA -0.216 4.125 4.340 0.002 0.000 0.236 203 R C 1.974 178.272 176.300 -0.004 0.000 1.137 203 R CA 2.359 58.444 56.100 -0.024 0.000 0.943 203 R CB -0.380 29.770 30.300 -0.250 0.000 0.846 203 R HN 0.519 nan 8.270 nan 0.000 0.431 204 D N -1.546 118.863 120.400 0.014 0.000 2.249 204 D HA -0.100 4.541 4.640 0.002 0.000 0.205 204 D C 1.108 177.199 176.300 -0.347 0.000 0.962 204 D CA 0.995 54.880 54.000 -0.190 0.000 0.860 204 D CB -0.005 40.653 40.800 -0.236 0.000 0.955 204 D HN 0.397 nan 8.370 nan 0.000 0.505 205 W N -0.566 120.777 121.300 0.071 0.000 2.865 205 W HA 0.194 4.855 4.660 0.002 0.000 0.300 205 W C 1.653 178.221 176.519 0.081 0.000 1.096 205 W CA -0.086 57.297 57.345 0.063 0.000 1.524 205 W CB 0.578 30.066 29.460 0.047 0.000 0.991 205 W HN -0.257 nan 8.180 nan 0.000 0.571 206 V N -0.757 119.329 119.914 0.286 0.000 3.159 206 V HA 0.010 4.131 4.120 0.002 0.000 0.234 206 V C 1.504 177.681 176.094 0.139 0.000 1.313 206 V CA 0.306 62.726 62.300 0.200 0.000 1.271 206 V CB -0.349 31.593 31.823 0.198 0.000 1.053 206 V HN -0.095 nan 8.190 nan 0.000 0.476 207 L N 1.922 123.241 121.223 0.160 0.000 2.201 207 L HA 0.122 4.463 4.340 0.002 0.000 0.212 207 L C 1.970 178.956 176.870 0.193 0.000 1.105 207 L CA 2.318 57.272 54.840 0.190 0.000 0.775 207 L CB -0.750 41.484 42.059 0.291 0.000 0.913 207 L HN 0.324 nan 8.230 nan 0.000 0.440 208 G N -1.942 106.966 108.800 0.181 0.000 3.088 208 G HA2 -0.086 3.875 3.960 0.002 0.000 0.212 208 G HA3 -0.086 3.875 3.960 0.002 0.000 0.212 208 G C 1.409 176.379 174.900 0.116 0.000 1.173 208 G CA -0.103 45.108 45.100 0.185 0.000 0.779 208 G HN 0.165 nan 8.290 nan 0.000 0.540 209 K N 0.850 121.304 120.400 0.090 0.000 2.147 209 K HA 0.018 4.340 4.320 0.002 0.000 0.205 209 K C 2.067 178.700 176.600 0.056 0.000 1.049 209 K CA 0.701 57.028 56.287 0.067 0.000 0.936 209 K CB -0.073 32.465 32.500 0.063 0.000 0.722 209 K HN 0.234 nan 8.250 nan 0.000 0.446 210 R N 0.337 120.866 120.500 0.049 0.000 2.466 210 R HA 0.083 4.424 4.340 0.002 0.000 0.279 210 R C 0.281 176.612 176.300 0.051 0.000 0.976 210 R CA -0.108 56.014 56.100 0.036 0.000 1.081 210 R CB 0.374 30.677 30.300 0.005 0.000 1.215 210 R HN 0.091 nan 8.270 nan 0.000 0.546 211 D N 1.806 122.258 120.400 0.086 0.000 2.182 211 D HA -0.157 4.484 4.640 0.002 0.000 0.201 211 D C 0.763 177.119 176.300 0.094 0.000 0.986 211 D CA 1.386 55.462 54.000 0.126 0.000 0.847 211 D CB 0.256 41.153 40.800 0.161 0.000 0.942 211 D HN 0.380 nan 8.370 nan 0.000 0.467 212 E N -0.072 120.170 120.200 0.070 0.000 2.465 212 E HA 0.032 4.383 4.350 0.002 0.000 0.195 212 E C -0.197 176.434 176.600 0.052 0.000 1.028 212 E CA -0.215 56.219 56.400 0.058 0.000 0.899 212 E CB 0.613 30.341 29.700 0.047 0.000 1.032 212 E HN 0.047 nan 8.360 nan 0.000 0.468 213 D N 0.865 121.298 120.400 0.055 0.000 2.233 213 D HA 0.050 4.691 4.640 0.002 0.000 0.240 213 D C 0.549 176.889 176.300 0.068 0.000 1.074 213 D CA -0.259 53.775 54.000 0.056 0.000 0.838 213 D CB 1.414 42.246 40.800 0.054 0.000 1.124 213 D HN -0.037 nan 8.370 nan 0.000 0.475 214 T N -0.733 113.861 114.554 0.067 0.000 3.092 214 T HA 0.017 4.369 4.350 0.002 0.000 0.258 214 T C 1.532 176.283 174.700 0.084 0.000 1.031 214 T CA 0.280 62.425 62.100 0.075 0.000 0.925 214 T CB -0.185 68.716 68.868 0.055 0.000 1.036 214 T HN 0.401 nan 8.240 nan 0.000 0.544 215 T N -0.402 114.207 114.554 0.091 0.000 2.962 215 T HA 0.091 4.442 4.350 0.002 0.000 0.270 215 T C 0.492 175.262 174.700 0.116 0.000 1.088 215 T CA -0.252 61.899 62.100 0.085 0.000 1.127 215 T CB -0.836 68.078 68.868 0.076 0.000 0.883 215 T HN 0.366 nan 8.240 nan 0.000 0.493 216 F N 3.316 123.274 119.950 0.012 0.000 2.578 216 F HA 0.450 4.978 4.527 0.002 0.000 0.381 216 F C 0.514 176.319 175.800 0.009 0.000 1.069 216 F CA -1.674 56.333 58.000 0.012 0.000 1.231 216 F CB 0.016 39.022 39.000 0.011 0.000 1.086 216 F HN 0.243 nan 8.300 nan 0.000 0.564 217 A N 6.123 128.576 122.820 -0.612 0.000 2.316 217 A HA 0.485 4.807 4.320 0.002 0.000 0.311 217 A C 0.012 177.129 177.584 -0.778 0.000 1.339 217 A CA -0.105 51.645 52.037 -0.478 0.000 0.960 217 A CB -0.680 18.135 19.000 -0.309 0.000 1.152 217 A HN 0.864 nan 8.150 nan 0.000 0.547 218 S N 2.143 117.591 115.700 -0.420 0.000 2.614 218 S HA 0.695 5.166 4.470 0.002 0.000 0.265 218 S C 0.388 174.904 174.600 -0.139 0.000 1.303 218 S CA 0.203 58.284 58.200 -0.199 0.000 1.000 218 S CB 1.100 64.337 63.200 0.061 0.000 0.935 218 S HN 1.409 nan 8.310 nan 0.000 0.551 219 T N -3.039 111.475 114.554 -0.066 0.000 2.901 219 T HA 0.593 4.945 4.350 0.002 0.000 0.293 219 T C -2.692 171.934 174.700 -0.124 0.000 1.084 219 T CA -1.955 60.082 62.100 -0.105 0.000 1.008 219 T CB 1.350 70.166 68.868 -0.087 0.000 1.170 219 T HN 0.308 nan 8.240 nan 0.000 0.509 220 P HA 0.068 nan 4.420 nan 0.000 0.230 220 P C 0.059 177.275 177.300 -0.140 0.000 1.158 220 P CA 0.689 63.603 63.100 -0.310 0.000 0.769 220 P CB -0.221 31.135 31.700 -0.573 0.000 0.807 221 Y N -1.058 119.295 120.300 0.089 0.000 2.555 221 Y HA 0.228 4.779 4.550 0.002 0.000 0.259 221 Y C 0.312 176.176 175.900 -0.059 0.000 1.179 221 Y CA -1.474 56.580 58.100 -0.077 0.000 1.230 221 Y CB -0.767 37.591 38.460 -0.171 0.000 1.146 221 Y HN -0.124 nan 8.280 nan 0.000 0.526 222 D N 1.327 121.828 120.400 0.169 0.000 2.348 222 D HA 0.345 4.986 4.640 0.002 0.000 0.253 222 D C 0.192 176.589 176.300 0.162 0.000 1.161 222 D CA 0.268 54.363 54.000 0.158 0.000 0.876 222 D CB 1.774 42.689 40.800 0.192 0.000 1.160 222 D HN 0.086 nan 8.370 nan 0.000 0.459 223 V N -1.177 118.803 119.914 0.110 0.000 3.102 223 V HA 0.959 5.080 4.120 0.002 0.000 0.312 223 V C -0.809 175.316 176.094 0.052 0.000 1.135 223 V CA -1.151 61.202 62.300 0.088 0.000 1.022 223 V CB 1.839 33.700 31.823 0.063 0.000 1.056 223 V HN 0.537 nan 8.190 nan 0.000 0.436 224 A N 2.270 125.099 122.820 0.016 0.000 2.365 224 A HA 0.884 5.205 4.320 0.002 0.000 0.318 224 A C -0.659 176.902 177.584 -0.038 0.000 1.091 224 A CA -0.814 51.223 52.037 0.000 0.000 0.763 224 A CB 1.234 20.206 19.000 -0.047 0.000 1.248 224 A HN 0.935 nan 8.150 nan 0.000 0.442 225 I N 3.295 123.863 120.570 -0.003 0.000 2.301 225 I HA 0.204 4.375 4.170 0.002 0.000 0.292 225 I C -0.682 175.416 176.117 -0.031 0.000 1.046 225 I CA -0.179 61.117 61.300 -0.007 0.000 1.282 225 I CB 0.591 38.596 38.000 0.009 0.000 1.409 225 I HN 0.360 nan 8.210 nan 0.000 0.484 226 I N 5.701 126.219 120.570 -0.087 0.000 2.339 226 I HA 0.327 4.498 4.170 0.002 0.000 0.290 226 I C 0.943 176.969 176.117 -0.150 0.000 0.994 226 I CA -0.413 60.757 61.300 -0.216 0.000 1.191 226 I CB 0.719 38.495 38.000 -0.373 0.000 1.343 226 I HN 0.864 nan 8.210 nan 0.000 0.458 227 G N 4.607 113.276 108.800 -0.220 0.000 2.303 227 G HA2 -0.181 3.780 3.960 0.002 0.000 0.260 227 G HA3 -0.181 3.780 3.960 0.002 0.000 0.260 227 G C -0.365 174.336 174.900 -0.331 0.000 1.106 227 G CA -0.229 44.690 45.100 -0.303 0.000 0.900 227 G HN 0.676 nan 8.290 nan 0.000 0.495 228 D N -0.781 119.313 120.400 -0.511 0.000 2.542 228 D HA 0.471 5.112 4.640 0.002 0.000 0.252 228 D C 0.496 176.499 176.300 -0.495 0.000 1.222 228 D CA -0.814 53.014 54.000 -0.288 0.000 0.895 228 D CB 0.755 41.502 40.800 -0.088 0.000 1.207 228 D HN 0.111 nan 8.370 nan 0.000 0.558 229 Y N 2.493 122.780 120.300 -0.022 0.000 2.461 229 Y HA 0.144 4.695 4.550 0.002 0.000 0.277 229 Y C 1.209 177.028 175.900 -0.134 0.000 1.182 229 Y CA -0.385 57.673 58.100 -0.070 0.000 1.276 229 Y CB -0.241 38.178 38.460 -0.069 0.000 1.087 229 Y HN 0.424 nan 8.280 nan 0.000 0.519 230 N N 0.601 119.219 118.700 -0.137 0.000 2.758 230 N HA -0.176 4.566 4.740 0.002 0.000 0.248 230 N C -1.070 174.259 175.510 -0.302 0.000 1.076 230 N CA 0.145 53.022 53.050 -0.289 0.000 0.696 230 N CB -1.147 37.082 38.487 -0.430 0.000 0.979 230 N HN 0.093 nan 8.380 nan 0.000 0.550 231 I N 0.599 121.017 120.570 -0.252 0.000 2.581 231 I HA 0.175 4.347 4.170 0.002 0.000 0.285 231 I C 1.987 177.889 176.117 -0.358 0.000 1.129 231 I CA 1.354 62.455 61.300 -0.332 0.000 1.397 231 I CB -0.569 37.184 38.000 -0.411 0.000 1.399 231 I HN 0.522 nan 8.210 nan 0.000 0.537 232 G N 5.285 113.632 108.800 -0.756 0.000 2.187 232 G HA2 -0.185 3.776 3.960 0.002 0.000 0.261 232 G HA3 -0.185 3.776 3.960 0.002 0.000 0.261 232 G C 1.012 175.720 174.900 -0.320 0.000 1.000 232 G CA 0.707 45.361 45.100 -0.745 0.000 0.718 232 G HN 1.690 nan 8.290 nan 0.000 0.519 233 G N -1.266 107.339 108.800 -0.325 0.000 2.131 233 G HA2 -0.227 3.734 3.960 0.002 0.000 0.223 233 G HA3 -0.227 3.734 3.960 0.002 0.000 0.223 233 G C 0.748 175.584 174.900 -0.106 0.000 0.990 233 G CA 0.932 45.941 45.100 -0.151 0.000 0.671 233 G HN 0.551 nan 8.290 nan 0.000 0.521 234 D N 0.485 120.762 120.400 -0.204 0.000 2.149 234 D HA -0.027 4.614 4.640 0.002 0.000 0.198 234 D C 2.619 178.857 176.300 -0.104 0.000 0.990 234 D CA 1.757 55.605 54.000 -0.254 0.000 0.839 234 D CB -0.372 40.008 40.800 -0.699 0.000 0.948 234 D HN 0.745 nan 8.370 nan 0.000 0.460 235 A N 0.283 123.010 122.820 -0.155 0.000 1.968 235 A HA -0.130 4.191 4.320 0.002 0.000 0.217 235 A C 1.942 179.596 177.584 0.117 0.000 1.169 235 A CA 0.638 52.649 52.037 -0.043 0.000 0.638 235 A CB -0.786 18.133 19.000 -0.136 0.000 0.812 235 A HN 0.224 nan 8.150 nan 0.000 0.446 236 W N 0.378 121.725 121.300 0.079 0.000 2.388 236 W HA 0.007 4.668 4.660 0.002 0.000 0.294 236 W C 2.276 178.847 176.519 0.087 0.000 1.212 236 W CA 0.943 58.339 57.345 0.085 0.000 1.271 236 W CB -1.360 28.157 29.460 0.095 0.000 1.126 236 W HN 0.306 nan 8.180 nan 0.000 0.535 237 S N -0.199 115.679 115.700 0.296 0.000 2.561 237 S HA -0.055 4.416 4.470 0.002 0.000 0.225 237 S C 1.891 176.589 174.600 0.163 0.000 0.977 237 S CA 0.979 59.297 58.200 0.197 0.000 0.926 237 S CB 0.040 63.336 63.200 0.160 0.000 0.769 237 S HN 0.082 nan 8.310 nan 0.000 0.533 238 S N 1.210 117.043 115.700 0.223 0.000 2.398 238 S HA 0.087 4.558 4.470 0.002 0.000 0.220 238 S C 1.848 176.601 174.600 0.255 0.000 1.046 238 S CA 0.098 58.498 58.200 0.333 0.000 0.953 238 S CB -0.155 63.204 63.200 0.266 0.000 0.856 238 S HN 0.441 nan 8.310 nan 0.000 0.506 239 R N 1.242 121.856 120.500 0.190 0.000 2.103 239 R HA -0.062 4.279 4.340 0.002 0.000 0.242 239 R C 2.279 178.661 176.300 0.137 0.000 1.142 239 R CA 1.428 57.620 56.100 0.152 0.000 0.960 239 R CB -0.500 29.917 30.300 0.195 0.000 0.858 239 R HN 0.426 nan 8.270 nan 0.000 0.439 240 I N 0.871 121.531 120.570 0.150 0.000 2.208 240 I HA -0.322 3.849 4.170 0.002 0.000 0.245 240 I C 1.883 178.070 176.117 0.115 0.000 1.097 240 I CA 1.403 62.779 61.300 0.128 0.000 1.363 240 I CB 0.011 38.098 38.000 0.145 0.000 1.051 240 I HN 0.284 nan 8.210 nan 0.000 0.413 241 L N 0.044 121.325 121.223 0.096 0.000 2.056 241 L HA -0.225 4.116 4.340 0.002 0.000 0.207 241 L C 2.528 179.446 176.870 0.080 0.000 1.078 241 L CA 1.193 56.073 54.840 0.066 0.000 0.749 241 L CB -0.704 41.307 42.059 -0.079 0.000 0.901 241 L HN 0.295 nan 8.230 nan 0.000 0.433 242 L N -0.362 120.917 121.223 0.093 0.000 2.046 242 L HA -0.205 4.136 4.340 0.002 0.000 0.208 242 L C 2.604 179.469 176.870 -0.008 0.000 1.077 242 L CA 1.389 56.248 54.840 0.031 0.000 0.747 242 L CB -0.485 41.573 42.059 -0.002 0.000 0.896 242 L HN 0.315 nan 8.230 nan 0.000 0.432 243 E N -0.144 120.068 120.200 0.020 0.000 2.152 243 E HA -0.185 4.166 4.350 0.002 0.000 0.192 243 E C 1.975 178.580 176.600 0.007 0.000 0.983 243 E CA 0.711 57.116 56.400 0.008 0.000 0.818 243 E CB 0.005 29.723 29.700 0.031 0.000 0.758 243 E HN 0.542 nan 8.360 nan 0.000 0.467 244 E N 0.596 120.821 120.200 0.043 0.000 2.204 244 E HA -0.148 4.204 4.350 0.002 0.000 0.195 244 E C 1.854 178.464 176.600 0.016 0.000 0.990 244 E CA 0.678 57.110 56.400 0.052 0.000 0.821 244 E CB -0.053 29.721 29.700 0.124 0.000 0.750 244 E HN 0.172 nan 8.360 nan 0.000 0.477 245 M N -0.767 118.831 119.600 -0.005 0.000 2.619 245 M HA 0.031 4.512 4.480 0.002 0.000 0.251 245 M C 0.857 177.072 176.300 -0.143 0.000 1.106 245 M CA 1.040 56.309 55.300 -0.051 0.000 1.086 245 M CB 0.521 33.099 32.600 -0.036 0.000 1.465 245 M HN 0.240 nan 8.290 nan 0.000 0.506 246 G N 0.749 109.460 108.800 -0.149 0.000 2.159 246 G HA2 -0.200 3.761 3.960 0.002 0.000 0.227 246 G HA3 -0.200 3.761 3.960 0.002 0.000 0.227 246 G C -0.055 174.670 174.900 -0.291 0.000 0.986 246 G CA -0.009 44.949 45.100 -0.237 0.000 0.651 246 G HN 0.429 nan 8.290 nan 0.000 0.523 247 L N -0.386 120.698 121.223 -0.231 0.000 2.439 247 L HA 0.659 5.000 4.340 0.002 0.000 0.259 247 L C 1.033 177.868 176.870 -0.058 0.000 1.129 247 L CA -0.901 53.819 54.840 -0.200 0.000 0.803 247 L CB 0.990 42.895 42.059 -0.257 0.000 1.161 247 L HN 0.178 nan 8.230 nan 0.000 0.462 248 R N 0.756 121.258 120.500 0.003 0.000 2.337 248 R HA 0.310 4.651 4.340 0.002 0.000 0.319 248 R C -1.257 175.082 176.300 0.065 0.000 0.954 248 R CA -0.470 55.663 56.100 0.055 0.000 0.840 248 R CB 1.209 31.566 30.300 0.094 0.000 1.164 248 R HN 0.685 nan 8.270 nan 0.000 0.472 249 C N 6.320 125.658 119.300 0.063 0.000 2.192 249 C HA 0.227 4.688 4.460 0.002 0.000 0.337 249 C C 1.566 176.615 174.990 0.098 0.000 1.103 249 C CA -0.564 58.494 59.018 0.068 0.000 1.581 249 C CB -0.499 27.278 27.740 0.061 0.000 2.070 249 C HN 0.865 nan 8.230 nan 0.000 0.485 250 V N 5.031 125.010 119.914 0.108 0.000 2.548 250 V HA 0.111 4.232 4.120 0.002 0.000 0.249 250 V C 1.341 177.491 176.094 0.093 0.000 1.055 250 V CA 1.821 64.188 62.300 0.112 0.000 1.065 250 V CB -0.650 31.230 31.823 0.095 0.000 0.681 250 V HN 0.998 nan 8.190 nan 0.000 0.462 251 A N -0.768 122.123 122.820 0.119 0.000 2.572 251 A HA 0.731 5.053 4.320 0.002 0.000 0.295 251 A C -1.126 176.579 177.584 0.201 0.000 1.072 251 A CA -0.625 51.513 52.037 0.170 0.000 0.691 251 A CB 1.472 20.649 19.000 0.295 0.000 1.291 251 A HN 0.258 nan 8.150 nan 0.000 0.404 252 Q N 0.678 120.592 119.800 0.189 0.000 2.327 252 Q HA 0.377 4.718 4.340 0.002 0.000 0.270 252 Q C -1.908 174.190 176.000 0.163 0.000 1.022 252 Q CA -0.119 55.779 55.803 0.159 0.000 0.773 252 Q CB 1.946 30.736 28.738 0.087 0.000 1.251 252 Q HN 0.648 nan 8.270 nan 0.000 0.457 253 W N 2.038 123.234 121.300 -0.174 0.000 2.288 253 W HA 0.247 4.908 4.660 0.002 0.000 0.325 253 W C 0.613 176.859 176.519 -0.455 0.000 1.019 253 W CA -0.614 56.588 57.345 -0.239 0.000 1.403 253 W CB 1.075 30.410 29.460 -0.208 0.000 1.226 253 W HN 0.628 nan 8.180 nan 0.000 0.391 254 S N 0.933 116.474 115.700 -0.264 0.000 2.701 254 S HA 0.297 4.768 4.470 0.002 0.000 0.242 254 S C 0.715 175.287 174.600 -0.048 0.000 1.025 254 S CA -0.419 57.717 58.200 -0.108 0.000 1.016 254 S CB 0.052 63.203 63.200 -0.083 0.000 0.977 254 S HN 0.391 nan 8.310 nan 0.000 0.546 255 G N 1.268 110.015 108.800 -0.088 0.000 2.343 255 G HA2 0.377 4.338 3.960 0.002 0.000 0.254 255 G HA3 0.377 4.338 3.960 0.002 0.000 0.254 255 G C 0.140 175.019 174.900 -0.034 0.000 1.277 255 G CA 0.232 45.304 45.100 -0.047 0.000 0.909 255 G HN 0.302 nan 8.290 nan 0.000 0.502 256 D N 0.066 120.496 120.400 0.051 0.000 3.012 256 D HA -0.134 4.507 4.640 0.002 0.000 0.222 256 D C 0.997 177.387 176.300 0.151 0.000 1.167 256 D CA 1.681 55.794 54.000 0.188 0.000 0.854 256 D CB -1.138 39.855 40.800 0.322 0.000 1.107 256 D HN 0.819 nan 8.370 nan 0.000 0.421 257 G N -0.501 108.331 108.800 0.054 0.000 2.420 257 G HA2 0.539 4.500 3.960 0.002 0.000 0.284 257 G HA3 0.539 4.500 3.960 0.002 0.000 0.284 257 G C -0.000 174.895 174.900 -0.008 0.000 1.177 257 G CA 0.187 45.282 45.100 -0.009 0.000 0.841 257 G HN 0.571 nan 8.290 nan 0.000 0.527 258 S N 1.093 116.778 115.700 -0.026 0.000 2.648 258 S HA 0.398 4.869 4.470 0.002 0.000 0.305 258 S C 1.265 175.826 174.600 -0.066 0.000 1.094 258 S CA -0.811 57.383 58.200 -0.011 0.000 0.983 258 S CB 1.812 65.027 63.200 0.025 0.000 1.101 258 S HN 0.576 nan 8.310 nan 0.000 0.514 259 I N 1.567 122.118 120.570 -0.031 0.000 2.315 259 I HA -0.178 3.993 4.170 0.002 0.000 0.248 259 I C 2.384 178.467 176.117 -0.057 0.000 1.117 259 I CA 1.861 63.132 61.300 -0.048 0.000 1.404 259 I CB -0.320 37.686 38.000 0.010 0.000 1.071 259 I HN 0.917 nan 8.210 nan 0.000 0.419 260 S N 0.806 116.490 115.700 -0.027 0.000 2.382 260 S HA -0.266 4.205 4.470 0.002 0.000 0.228 260 S C 1.861 176.428 174.600 -0.055 0.000 1.027 260 S CA 1.253 59.437 58.200 -0.027 0.000 0.991 260 S CB -0.730 62.471 63.200 0.002 0.000 0.823 260 S HN 0.762 nan 8.310 nan 0.000 0.469 261 E N 1.712 121.878 120.200 -0.056 0.000 2.106 261 E HA -0.128 4.223 4.350 0.002 0.000 0.192 261 E C 2.075 178.633 176.600 -0.071 0.000 0.984 261 E CA 1.190 57.559 56.400 -0.052 0.000 0.806 261 E CB -0.662 29.034 29.700 -0.007 0.000 0.750 261 E HN 0.618 nan 8.360 nan 0.000 0.458 262 I N 1.617 122.065 120.570 -0.205 0.000 2.163 262 I HA -0.264 3.907 4.170 0.002 0.000 0.243 262 I C 2.352 178.437 176.117 -0.053 0.000 1.085 262 I CA 1.751 62.865 61.300 -0.309 0.000 1.347 262 I CB -0.340 37.304 38.000 -0.593 0.000 1.044 262 I HN 0.151 nan 8.210 nan 0.000 0.408 263 E N 0.603 120.760 120.200 -0.070 0.000 2.204 263 E HA -0.169 4.183 4.350 0.002 0.000 0.195 263 E C 2.144 178.697 176.600 -0.079 0.000 0.990 263 E CA 0.963 57.341 56.400 -0.036 0.000 0.821 263 E CB -0.047 29.638 29.700 -0.026 0.000 0.750 263 E HN 0.513 nan 8.360 nan 0.000 0.477 264 L N 0.388 121.532 121.223 -0.132 0.000 2.492 264 L HA -0.028 4.313 4.340 0.002 0.000 0.223 264 L C 2.168 178.895 176.870 -0.239 0.000 1.132 264 L CA 0.477 55.141 54.840 -0.294 0.000 0.850 264 L CB -0.102 41.684 42.059 -0.456 0.000 0.966 264 L HN 0.096 nan 8.230 nan 0.000 0.454 265 T N 0.398 114.926 114.554 -0.043 0.000 2.759 265 T HA -0.091 4.260 4.350 0.002 0.000 0.269 265 T C -0.687 173.943 174.700 -0.117 0.000 1.042 265 T CA 1.153 63.272 62.100 0.032 0.000 1.140 265 T CB -0.841 68.228 68.868 0.335 0.000 0.864 265 T HN 0.205 nan 8.240 nan 0.000 0.455 266 P HA 0.031 nan 4.420 nan 0.000 0.239 266 P C 1.078 178.163 177.300 -0.357 0.000 1.184 266 P CA 0.781 63.549 63.100 -0.554 0.000 0.760 266 P CB 0.028 31.046 31.700 -1.135 0.000 0.884 267 K N -0.815 119.457 120.400 -0.213 0.000 2.393 267 K HA 0.097 4.418 4.320 0.002 0.000 0.193 267 K C 1.040 177.655 176.600 0.025 0.000 1.026 267 K CA 0.180 56.420 56.287 -0.078 0.000 1.064 267 K CB -0.579 31.860 32.500 -0.101 0.000 0.833 267 K HN 0.169 nan 8.250 nan 0.000 0.521 268 V N -0.813 119.099 119.914 -0.004 0.000 3.336 268 V HA 0.250 4.371 4.120 0.002 0.000 0.304 268 V C 1.088 177.225 176.094 0.072 0.000 1.073 268 V CA -0.533 61.806 62.300 0.065 0.000 1.074 268 V CB 1.039 32.891 31.823 0.049 0.000 1.161 268 V HN -0.142 nan 8.190 nan 0.000 0.460 269 K N 0.352 120.820 120.400 0.113 0.000 2.284 269 K HA 0.411 4.732 4.320 0.002 0.000 0.198 269 K C -0.149 176.499 176.600 0.081 0.000 1.048 269 K CA 0.610 56.960 56.287 0.105 0.000 0.987 269 K CB 0.006 32.606 32.500 0.168 0.000 0.800 269 K HN 0.646 nan 8.250 nan 0.000 0.486 270 L N 0.363 121.654 121.223 0.113 0.000 2.549 270 L HA 0.308 4.649 4.340 0.002 0.000 0.259 270 L C -1.861 175.055 176.870 0.076 0.000 0.934 270 L CA -0.380 54.514 54.840 0.091 0.000 0.865 270 L CB 1.986 44.126 42.059 0.135 0.000 1.352 270 L HN -0.053 nan 8.230 nan 0.000 0.410 271 N N 4.609 123.348 118.700 0.066 0.000 2.425 271 N HA 0.604 5.345 4.740 0.002 0.000 0.268 271 N C -1.261 174.298 175.510 0.082 0.000 0.991 271 N CA -0.524 52.538 53.050 0.021 0.000 0.931 271 N CB 1.191 39.666 38.487 -0.020 0.000 1.130 271 N HN 0.485 nan 8.380 nan 0.000 0.493 272 L N 3.272 124.514 121.223 0.032 0.000 2.272 272 L HA 0.378 4.719 4.340 0.002 0.000 0.284 272 L C -0.595 176.430 176.870 0.258 0.000 1.045 272 L CA -0.796 54.088 54.840 0.073 0.000 0.842 272 L CB 0.891 42.827 42.059 -0.206 0.000 1.224 272 L HN 0.227 nan 8.230 nan 0.000 0.430 273 V N 3.225 123.330 119.914 0.320 0.000 2.364 273 V HA 0.116 4.237 4.120 0.002 0.000 0.272 273 V C 0.832 176.982 176.094 0.093 0.000 1.036 273 V CA -0.243 62.158 62.300 0.167 0.000 0.880 273 V CB 1.063 32.968 31.823 0.136 0.000 0.991 273 V HN 0.751 nan 8.190 nan 0.000 0.460 274 H N 3.122 122.071 119.070 -0.202 0.000 2.284 274 H HA 0.039 4.596 4.556 0.002 0.000 0.314 274 H C 1.221 176.377 175.328 -0.287 0.000 1.058 274 H CA 1.031 56.775 56.048 -0.507 0.000 1.394 274 H CB 0.661 30.073 29.762 -0.584 0.000 1.431 274 H HN 0.616 nan 8.280 nan 0.000 0.537 275 C N 2.854 122.069 119.300 -0.141 0.000 2.428 275 C HA 0.011 4.473 4.460 0.002 0.000 0.362 275 C C 1.761 176.658 174.990 -0.156 0.000 1.114 275 C CA -0.471 58.462 59.018 -0.141 0.000 1.473 275 C CB -2.523 25.229 27.740 0.020 0.000 2.003 275 C HN 0.595 nan 8.230 nan 0.000 0.526 276 Y N 4.259 124.391 120.300 -0.279 0.000 2.128 276 Y HA -0.191 4.360 4.550 0.002 0.000 0.284 276 Y C 2.426 178.123 175.900 -0.338 0.000 1.154 276 Y CA 2.431 60.361 58.100 -0.283 0.000 1.149 276 Y CB -0.312 38.015 38.460 -0.221 0.000 0.976 276 Y HN 0.686 nan 8.280 nan 0.000 0.505 277 R N 0.840 121.185 120.500 -0.259 0.000 2.080 277 R HA -0.178 4.164 4.340 0.002 0.000 0.236 277 R C 2.498 178.590 176.300 -0.347 0.000 1.137 277 R CA 2.445 58.364 56.100 -0.302 0.000 0.943 277 R CB -1.080 29.212 30.300 -0.014 0.000 0.846 277 R HN 0.500 nan 8.270 nan 0.000 0.431 278 S N -1.591 113.922 115.700 -0.312 0.000 2.446 278 S HA 0.045 4.516 4.470 0.002 0.000 0.225 278 S C 1.486 175.971 174.600 -0.193 0.000 1.016 278 S CA 0.799 58.749 58.200 -0.417 0.000 0.943 278 S CB 0.260 63.026 63.200 -0.724 0.000 0.786 278 S HN 0.272 nan 8.310 nan 0.000 0.508 279 M N 2.042 121.452 119.600 -0.318 0.000 2.414 279 M HA 0.270 4.751 4.480 0.002 0.000 0.357 279 M C 0.953 176.912 176.300 -0.568 0.000 1.059 279 M CA 0.155 55.278 55.300 -0.295 0.000 0.959 279 M CB -0.174 32.279 32.600 -0.245 0.000 1.522 279 M HN 0.618 nan 8.290 nan 0.000 0.551 280 N N 0.322 118.470 118.700 -0.921 0.000 2.223 280 N HA -0.198 4.543 4.740 0.002 0.000 0.185 280 N C 1.294 176.275 175.510 -0.882 0.000 1.016 280 N CA 1.689 54.053 53.050 -1.144 0.000 0.863 280 N CB -0.500 37.065 38.487 -1.536 0.000 0.983 280 N HN 0.229 nan 8.380 nan 0.000 0.429 281 Y N 0.130 120.132 120.300 -0.496 0.000 2.097 281 Y HA -0.066 4.485 4.550 0.002 0.000 0.282 281 Y C 2.253 178.018 175.900 -0.224 0.000 1.152 281 Y CA 0.662 58.552 58.100 -0.350 0.000 1.136 281 Y CB -0.720 37.511 38.460 -0.382 0.000 0.975 281 Y HN 0.119 nan 8.280 nan 0.000 0.498 282 I N -0.438 120.102 120.570 -0.050 0.000 2.439 282 I HA -0.209 3.962 4.170 0.002 0.000 0.251 282 I C 2.166 178.184 176.117 -0.165 0.000 1.139 282 I CA 1.106 62.390 61.300 -0.027 0.000 1.438 282 I CB -0.514 37.481 38.000 -0.008 0.000 1.085 282 I HN 0.061 nan 8.210 nan 0.000 0.427 283 S N 0.460 115.903 115.700 -0.428 0.000 2.356 283 S HA -0.168 4.303 4.470 0.002 0.000 0.223 283 S C 2.075 176.371 174.600 -0.507 0.000 1.032 283 S CA 1.265 59.093 58.200 -0.620 0.000 1.005 283 S CB -0.322 62.209 63.200 -1.114 0.000 0.867 283 S HN 0.445 nan 8.310 nan 0.000 0.449 284 R N 0.158 120.391 120.500 -0.445 0.000 2.081 284 R HA -0.126 4.215 4.340 0.002 0.000 0.235 284 R C 2.350 178.663 176.300 0.022 0.000 1.131 284 R CA 1.643 57.697 56.100 -0.077 0.000 0.960 284 R CB -0.549 29.730 30.300 -0.035 0.000 0.856 284 R HN 0.540 nan 8.270 nan 0.000 0.436 285 H N 0.713 119.758 119.070 -0.042 0.000 2.319 285 H HA -0.087 4.471 4.556 0.002 0.000 0.297 285 H C 1.967 177.307 175.328 0.020 0.000 1.097 285 H CA 2.087 58.136 56.048 0.002 0.000 1.285 285 H CB -0.050 29.727 29.762 0.025 0.000 1.368 285 H HN 0.065 nan 8.280 nan 0.000 0.495 286 M N -0.258 119.286 119.600 -0.093 0.000 2.254 286 M HA -0.106 4.375 4.480 0.002 0.000 0.265 286 M C 2.309 178.622 176.300 0.022 0.000 1.066 286 M CA 1.301 56.608 55.300 0.011 0.000 1.123 286 M CB -0.050 32.614 32.600 0.108 0.000 1.388 286 M HN 0.376 nan 8.290 nan 0.000 0.425 287 E N 0.899 121.129 120.200 0.050 0.000 2.077 287 E HA -0.237 4.114 4.350 0.002 0.000 0.193 287 E C 1.673 178.275 176.600 0.002 0.000 0.989 287 E CA 1.590 58.045 56.400 0.093 0.000 0.800 287 E CB 0.072 29.911 29.700 0.231 0.000 0.746 287 E HN 0.392 nan 8.360 nan 0.000 0.452 288 E N 0.898 121.064 120.200 -0.057 0.000 2.046 288 E HA -0.123 4.228 4.350 0.002 0.000 0.190 288 E C 2.062 178.554 176.600 -0.181 0.000 0.982 288 E CA 1.553 57.901 56.400 -0.087 0.000 0.800 288 E CB -0.121 29.538 29.700 -0.067 0.000 0.756 288 E HN 0.135 nan 8.360 nan 0.000 0.449 289 K N -1.499 118.675 120.400 -0.376 0.000 2.098 289 K HA -0.070 4.251 4.320 0.002 0.000 0.203 289 K C 1.068 177.356 176.600 -0.519 0.000 1.051 289 K CA 1.017 56.969 56.287 -0.558 0.000 0.957 289 K CB -0.011 31.914 32.500 -0.958 0.000 0.738 289 K HN 0.175 nan 8.250 nan 0.000 0.447 290 Y N -0.867 119.366 120.300 -0.111 0.000 2.444 290 Y HA 0.306 4.857 4.550 0.002 0.000 0.249 290 Y C 1.095 176.977 175.900 -0.031 0.000 1.134 290 Y CA 0.087 58.156 58.100 -0.052 0.000 1.261 290 Y CB 1.204 39.640 38.460 -0.040 0.000 1.143 290 Y HN 0.309 nan 8.280 nan 0.000 0.523 291 G N 1.168 110.010 108.800 0.071 0.000 2.143 291 G HA2 -0.307 3.654 3.960 0.002 0.000 0.248 291 G HA3 -0.307 3.654 3.960 0.002 0.000 0.248 291 G C 0.013 174.952 174.900 0.065 0.000 0.991 291 G CA 0.069 45.200 45.100 0.052 0.000 0.689 291 G HN 0.319 nan 8.290 nan 0.000 0.522 292 I N 2.934 123.562 120.570 0.097 0.000 2.379 292 I HA 0.258 4.429 4.170 0.002 0.000 0.290 292 I C -1.272 174.905 176.117 0.100 0.000 1.063 292 I CA -2.113 59.238 61.300 0.085 0.000 1.351 292 I CB 0.982 39.032 38.000 0.083 0.000 1.410 292 I HN -0.044 nan 8.210 nan 0.000 0.505 293 P HA 0.081 nan 4.420 nan 0.000 0.274 293 P C -1.247 176.132 177.300 0.131 0.000 1.237 293 P CA -0.192 62.926 63.100 0.030 0.000 0.793 293 P CB 0.651 32.313 31.700 -0.063 0.000 0.977 294 W N 2.429 123.704 121.300 -0.042 0.000 2.962 294 W HA 0.704 5.365 4.660 0.002 0.000 0.341 294 W C -1.360 175.149 176.519 -0.018 0.000 1.155 294 W CA -1.381 55.940 57.345 -0.039 0.000 1.165 294 W CB 1.058 30.486 29.460 -0.054 0.000 1.435 294 W HN 0.346 nan 8.180 nan 0.000 0.546 295 M N 0.494 120.218 119.600 0.206 0.000 2.470 295 M HA 0.522 5.003 4.480 0.002 0.000 0.285 295 M C -1.381 175.085 176.300 0.276 0.000 1.213 295 M CA -0.651 54.696 55.300 0.078 0.000 0.901 295 M CB 3.181 35.781 32.600 0.001 0.000 1.718 295 M HN 0.455 nan 8.290 nan 0.000 0.469 296 E N 2.159 122.492 120.200 0.221 0.000 2.331 296 E HA 0.483 4.834 4.350 0.002 0.000 0.272 296 E C -1.545 175.203 176.600 0.246 0.000 1.036 296 E CA -0.161 56.376 56.400 0.228 0.000 0.864 296 E CB 0.942 30.725 29.700 0.139 0.000 1.035 296 E HN 0.606 nan 8.360 nan 0.000 0.408 297 Y N 0.156 120.502 120.300 0.076 0.000 2.715 297 Y HA 0.632 5.183 4.550 0.002 0.000 0.331 297 Y C -1.307 174.677 175.900 0.139 0.000 1.197 297 Y CA -1.575 56.555 58.100 0.051 0.000 1.079 297 Y CB 1.415 39.851 38.460 -0.040 0.000 1.298 297 Y HN 0.342 nan 8.280 nan 0.000 0.477 298 N N 0.864 119.575 118.700 0.019 0.000 2.519 298 N HA 0.256 4.997 4.740 0.002 0.000 0.291 298 N C -2.039 173.586 175.510 0.191 0.000 1.107 298 N CA -0.663 52.303 53.050 -0.139 0.000 0.904 298 N CB 0.730 38.903 38.487 -0.524 0.000 1.500 298 N HN 0.649 nan 8.380 nan 0.000 0.510 299 F N 2.375 122.259 119.950 -0.110 0.000 2.750 299 F HA 0.443 4.972 4.527 0.002 0.000 0.297 299 F C -0.319 175.177 175.800 -0.507 0.000 1.138 299 F CA -0.832 56.952 58.000 -0.359 0.000 1.346 299 F CB -0.431 38.293 39.000 -0.461 0.000 0.965 299 F HN 0.332 nan 8.300 nan 0.000 0.514 300 F N 0.843 120.700 119.950 -0.154 0.000 2.350 300 F HA 0.550 5.078 4.527 0.002 0.000 0.365 300 F C 0.938 176.494 175.800 -0.408 0.000 1.122 300 F CA -0.570 57.270 58.000 -0.268 0.000 1.139 300 F CB 0.418 39.267 39.000 -0.251 0.000 1.220 300 F HN 0.210 nan 8.300 nan 0.000 0.499 301 G N 5.077 113.681 108.800 -0.327 0.000 2.758 301 G HA2 -0.157 3.804 3.960 0.002 0.000 0.686 301 G HA3 -0.157 3.804 3.960 0.002 0.000 0.686 301 G C -2.266 172.160 174.900 -0.790 0.000 1.389 301 G CA -0.845 43.858 45.100 -0.662 0.000 0.845 301 G HN 0.384 nan 8.290 nan 0.000 0.572 302 P HA -0.046 nan 4.420 nan 0.000 0.217 302 P C 1.844 178.705 177.300 -0.733 0.000 1.151 302 P CA 2.160 64.658 63.100 -1.004 0.000 0.828 302 P CB -0.046 30.595 31.700 -1.766 0.000 0.788 303 T N 0.748 114.918 114.554 -0.639 0.000 2.674 303 T HA -0.107 4.244 4.350 0.002 0.000 0.265 303 T C 1.854 176.385 174.700 -0.282 0.000 1.039 303 T CA 1.391 63.259 62.100 -0.386 0.000 1.150 303 T CB -0.372 68.326 68.868 -0.283 0.000 0.864 303 T HN 0.112 nan 8.240 nan 0.000 0.427 304 K N 0.815 121.043 120.400 -0.288 0.000 2.097 304 K HA 0.011 4.333 4.320 0.002 0.000 0.205 304 K C 2.549 179.042 176.600 -0.179 0.000 1.050 304 K CA 1.133 57.299 56.287 -0.201 0.000 0.938 304 K CB -0.894 31.487 32.500 -0.198 0.000 0.718 304 K HN 0.316 nan 8.250 nan 0.000 0.442 305 T N 2.143 116.488 114.554 -0.349 0.000 2.708 305 T HA -0.059 4.292 4.350 0.002 0.000 0.266 305 T C 2.100 176.601 174.700 -0.331 0.000 1.037 305 T CA 1.050 62.840 62.100 -0.516 0.000 1.146 305 T CB -0.181 68.007 68.868 -1.133 0.000 0.865 305 T HN 0.107 nan 8.240 nan 0.000 0.435 306 I N 0.886 121.313 120.570 -0.238 0.000 2.179 306 I HA -0.183 3.988 4.170 0.002 0.000 0.242 306 I C 2.752 178.853 176.117 -0.026 0.000 1.088 306 I CA 1.450 62.717 61.300 -0.055 0.000 1.357 306 I CB -0.352 37.639 38.000 -0.017 0.000 1.051 306 I HN 0.342 nan 8.210 nan 0.000 0.409 307 E N 0.726 120.898 120.200 -0.046 0.000 2.085 307 E HA -0.223 4.128 4.350 0.002 0.000 0.194 307 E C 2.238 178.858 176.600 0.033 0.000 0.994 307 E CA 1.806 58.199 56.400 -0.012 0.000 0.801 307 E CB 0.089 29.767 29.700 -0.036 0.000 0.743 307 E HN 0.392 nan 8.360 nan 0.000 0.453 308 S N 0.693 116.438 115.700 0.075 0.000 2.348 308 S HA -0.122 4.349 4.470 0.002 0.000 0.221 308 S C 2.005 176.697 174.600 0.153 0.000 1.033 308 S CA 1.003 59.308 58.200 0.175 0.000 1.010 308 S CB -0.290 63.153 63.200 0.406 0.000 0.891 308 S HN 0.262 nan 8.310 nan 0.000 0.442 309 L N 1.016 122.325 121.223 0.144 0.000 2.013 309 L HA -0.188 4.153 4.340 0.002 0.000 0.212 309 L C 2.763 179.679 176.870 0.077 0.000 1.073 309 L CA 1.472 56.374 54.840 0.104 0.000 0.753 309 L CB -0.468 41.624 42.059 0.055 0.000 0.890 309 L HN 0.245 nan 8.230 nan 0.000 0.432 310 R N -0.394 120.143 120.500 0.062 0.000 2.081 310 R HA -0.144 4.197 4.340 0.002 0.000 0.235 310 R C 2.417 178.749 176.300 0.054 0.000 1.131 310 R CA 1.345 57.477 56.100 0.054 0.000 0.960 310 R CB -0.497 29.827 30.300 0.040 0.000 0.856 310 R HN 0.380 nan 8.270 nan 0.000 0.436 311 A N 1.039 123.889 122.820 0.050 0.000 1.933 311 A HA -0.127 4.194 4.320 0.002 0.000 0.218 311 A C 2.127 179.742 177.584 0.052 0.000 1.175 311 A CA 1.186 53.246 52.037 0.039 0.000 0.628 311 A CB -0.409 18.612 19.000 0.034 0.000 0.814 311 A HN 0.178 nan 8.150 nan 0.000 0.444 312 I N -0.347 120.267 120.570 0.073 0.000 2.202 312 I HA -0.227 3.945 4.170 0.002 0.000 0.242 312 I C 2.932 179.187 176.117 0.230 0.000 1.091 312 I CA 1.028 62.396 61.300 0.113 0.000 1.368 312 I CB -0.325 37.706 38.000 0.052 0.000 1.058 312 I HN 0.328 nan 8.210 nan 0.000 0.410 313 A N 0.747 123.674 122.820 0.178 0.000 2.019 313 A HA -0.116 4.205 4.320 0.002 0.000 0.219 313 A C 2.456 180.164 177.584 0.206 0.000 1.164 313 A CA 1.607 53.773 52.037 0.215 0.000 0.644 313 A CB -0.726 18.333 19.000 0.098 0.000 0.805 313 A HN 0.437 nan 8.150 nan 0.000 0.449 314 A N -0.570 122.317 122.820 0.112 0.000 2.125 314 A HA -0.076 4.245 4.320 0.002 0.000 0.219 314 A C 1.832 179.417 177.584 0.003 0.000 1.156 314 A CA 1.387 53.456 52.037 0.053 0.000 0.671 314 A CB -0.213 18.800 19.000 0.023 0.000 0.794 314 A HN 0.324 nan 8.150 nan 0.000 0.459 315 K N -1.167 119.208 120.400 -0.042 0.000 2.459 315 K HA 0.183 4.504 4.320 0.002 0.000 0.193 315 K C -0.099 176.190 176.600 -0.519 0.000 1.030 315 K CA 0.319 56.426 56.287 -0.300 0.000 1.026 315 K CB -0.203 32.021 32.500 -0.459 0.000 0.809 315 K HN 0.544 nan 8.250 nan 0.000 0.504 316 F N 0.800 120.779 119.950 0.048 0.000 2.932 316 F HA 0.148 4.676 4.527 0.002 0.000 0.267 316 F C 0.856 176.707 175.800 0.084 0.000 1.396 316 F CA -0.959 57.099 58.000 0.097 0.000 0.988 316 F CB 0.006 39.090 39.000 0.140 0.000 1.938 316 F HN -0.103 nan 8.300 nan 0.000 0.471 317 D N -1.332 119.265 120.400 0.328 0.000 2.621 317 D HA 0.213 4.854 4.640 0.002 0.000 0.255 317 D C 0.333 176.711 176.300 0.129 0.000 1.122 317 D CA -0.496 53.620 54.000 0.193 0.000 1.096 317 D CB 0.241 41.174 40.800 0.221 0.000 1.282 317 D HN 0.360 nan 8.370 nan 0.000 0.619 318 E N -0.360 119.892 120.200 0.087 0.000 2.204 318 E HA -0.152 4.199 4.350 0.002 0.000 0.195 318 E C 1.862 178.481 176.600 0.033 0.000 0.990 318 E CA 1.505 57.937 56.400 0.053 0.000 0.821 318 E CB -0.149 29.576 29.700 0.041 0.000 0.750 318 E HN 0.579 nan 8.360 nan 0.000 0.477 319 S N 0.931 116.650 115.700 0.031 0.000 2.383 319 S HA -0.105 4.366 4.470 0.002 0.000 0.227 319 S C 2.037 176.587 174.600 -0.084 0.000 1.026 319 S CA 0.589 58.776 58.200 -0.021 0.000 0.981 319 S CB -0.171 63.016 63.200 -0.023 0.000 0.818 319 S HN 0.064 nan 8.310 nan 0.000 0.472 320 I N 2.352 122.861 120.570 -0.102 0.000 2.286 320 I HA -0.091 4.080 4.170 0.002 0.000 0.245 320 I C 2.801 178.893 176.117 -0.041 0.000 1.104 320 I CA 1.169 62.382 61.300 -0.145 0.000 1.397 320 I CB -1.728 36.173 38.000 -0.166 0.000 1.072 320 I HN 0.416 nan 8.210 nan 0.000 0.417 321 Q N 0.637 120.447 119.800 0.016 0.000 2.135 321 Q HA -0.250 4.091 4.340 0.002 0.000 0.204 321 Q C 2.258 178.266 176.000 0.012 0.000 0.981 321 Q CA 1.798 57.618 55.803 0.028 0.000 0.856 321 Q CB -0.193 28.571 28.738 0.042 0.000 0.902 321 Q HN 0.434 nan 8.270 nan 0.000 0.425 322 K N 1.223 121.623 120.400 0.000 0.000 2.026 322 K HA -0.169 4.152 4.320 0.002 0.000 0.208 322 K C 1.799 178.394 176.600 -0.009 0.000 1.048 322 K CA 1.274 57.559 56.287 -0.003 0.000 0.929 322 K CB 0.107 32.602 32.500 -0.007 0.000 0.713 322 K HN 0.007 nan 8.250 nan 0.000 0.439 323 K N 0.326 120.709 120.400 -0.029 0.000 2.103 323 K HA -0.190 4.131 4.320 0.002 0.000 0.207 323 K C 2.365 178.965 176.600 0.000 0.000 1.048 323 K CA 1.398 57.667 56.287 -0.029 0.000 0.930 323 K CB -0.415 32.044 32.500 -0.069 0.000 0.716 323 K HN 0.307 nan 8.250 nan 0.000 0.444 324 C N 1.956 121.259 119.300 0.005 0.000 2.413 324 C HA -0.123 4.338 4.460 0.002 0.000 0.276 324 C C 2.424 177.446 174.990 0.054 0.000 1.236 324 C CA 1.140 60.180 59.018 0.036 0.000 1.735 324 C CB -0.613 27.150 27.740 0.038 0.000 2.031 324 C HN 0.411 nan 8.230 nan 0.000 0.474 325 E N 0.644 120.867 120.200 0.038 0.000 2.153 325 E HA -0.159 4.192 4.350 0.002 0.000 0.194 325 E C 1.982 178.602 176.600 0.034 0.000 0.988 325 E CA 1.270 57.694 56.400 0.039 0.000 0.811 325 E CB -0.533 29.183 29.700 0.027 0.000 0.746 325 E HN 0.755 nan 8.360 nan 0.000 0.466 326 E N 0.319 120.533 120.200 0.024 0.000 2.077 326 E HA -0.113 4.238 4.350 0.002 0.000 0.193 326 E C 2.218 178.839 176.600 0.035 0.000 0.989 326 E CA 1.032 57.440 56.400 0.013 0.000 0.800 326 E CB 0.017 29.718 29.700 0.001 0.000 0.746 326 E HN 0.011 nan 8.360 nan 0.000 0.452 327 V N 1.427 121.390 119.914 0.083 0.000 2.295 327 V HA -0.264 3.857 4.120 0.002 0.000 0.246 327 V C 2.240 178.460 176.094 0.210 0.000 1.049 327 V CA 1.593 64.005 62.300 0.187 0.000 1.024 327 V CB -0.389 31.564 31.823 0.216 0.000 0.648 327 V HN 0.269 nan 8.190 nan 0.000 0.447 328 I N 0.448 121.110 120.570 0.154 0.000 2.208 328 I HA -0.267 3.904 4.170 0.002 0.000 0.245 328 I C 2.604 178.754 176.117 0.056 0.000 1.097 328 I CA 1.602 62.984 61.300 0.136 0.000 1.363 328 I CB -0.537 37.548 38.000 0.141 0.000 1.051 328 I HN 0.301 nan 8.210 nan 0.000 0.413 329 A N 0.540 123.373 122.820 0.020 0.000 1.930 329 A HA -0.228 4.093 4.320 0.002 0.000 0.217 329 A C 2.385 179.912 177.584 -0.094 0.000 1.175 329 A CA 1.682 53.699 52.037 -0.033 0.000 0.627 329 A CB -0.452 18.529 19.000 -0.031 0.000 0.815 329 A HN 0.385 nan 8.150 nan 0.000 0.443 330 K N -1.558 118.774 120.400 -0.114 0.000 2.026 330 K HA -0.164 4.157 4.320 0.002 0.000 0.208 330 K C 1.513 177.895 176.600 -0.363 0.000 1.048 330 K CA 1.764 57.896 56.287 -0.258 0.000 0.929 330 K CB -0.318 31.975 32.500 -0.346 0.000 0.713 330 K HN 0.515 nan 8.250 nan 0.000 0.439 331 Y N 0.843 120.988 120.300 -0.258 0.000 2.517 331 Y HA 0.073 4.624 4.550 0.002 0.000 0.281 331 Y C 2.149 177.814 175.900 -0.393 0.000 1.125 331 Y CA 0.527 58.386 58.100 -0.403 0.000 1.283 331 Y CB 0.118 38.016 38.460 -0.937 0.000 1.042 331 Y HN 0.071 nan 8.280 nan 0.000 0.547 332 K N 1.152 121.406 120.400 -0.243 0.000 2.034 332 K HA -0.196 4.125 4.320 0.002 0.000 0.214 332 K C -0.863 175.341 176.600 -0.660 0.000 1.051 332 K CA 1.972 57.960 56.287 -0.498 0.000 0.931 332 K CB -1.036 31.304 32.500 -0.267 0.000 0.715 332 K HN 0.171 nan 8.250 nan 0.000 0.446 333 P HA -0.122 nan 4.420 nan 0.000 0.221 333 P C 0.485 177.645 177.300 -0.234 0.000 1.150 333 P CA 1.356 64.274 63.100 -0.303 0.000 0.800 333 P CB 0.036 31.620 31.700 -0.194 0.000 0.787 334 E N 0.043 120.145 120.200 -0.163 0.000 2.015 334 E HA -0.132 4.219 4.350 0.002 0.000 0.191 334 E C 2.271 178.941 176.600 0.117 0.000 0.991 334 E CA 1.142 57.547 56.400 0.009 0.000 0.802 334 E CB -0.686 29.073 29.700 0.098 0.000 0.759 334 E HN 0.472 nan 8.360 nan 0.000 0.447 335 W N 1.616 122.979 121.300 0.104 0.000 2.402 335 W HA -0.072 4.589 4.660 0.002 0.000 0.286 335 W C 1.161 177.799 176.519 0.198 0.000 1.221 335 W CA 0.641 58.118 57.345 0.221 0.000 1.257 335 W CB -0.498 29.089 29.460 0.211 0.000 1.120 335 W HN 0.027 nan 8.180 nan 0.000 0.551 336 E N 1.229 121.180 120.200 -0.415 0.000 2.110 336 E HA -0.132 4.220 4.350 0.002 0.000 0.193 336 E C 2.642 179.219 176.600 -0.038 0.000 0.988 336 E CA 1.482 57.676 56.400 -0.345 0.000 0.804 336 E CB -0.261 29.089 29.700 -0.583 0.000 0.745 336 E HN 0.318 nan 8.360 nan 0.000 0.458 337 A N 0.849 123.654 122.820 -0.026 0.000 1.930 337 A HA -0.119 4.202 4.320 0.002 0.000 0.217 337 A C 2.471 180.108 177.584 0.087 0.000 1.175 337 A CA 0.928 52.972 52.037 0.012 0.000 0.627 337 A CB -0.525 18.473 19.000 -0.002 0.000 0.815 337 A HN 0.098 nan 8.150 nan 0.000 0.443 338 V N -0.278 119.759 119.914 0.204 0.000 2.261 338 V HA -0.249 3.872 4.120 0.002 0.000 0.246 338 V C 2.585 178.856 176.094 0.295 0.000 1.047 338 V CA 2.108 64.578 62.300 0.285 0.000 1.015 338 V CB -0.871 31.149 31.823 0.329 0.000 0.642 338 V HN 0.371 nan 8.190 nan 0.000 0.446 339 V N 0.333 120.471 119.914 0.374 0.000 2.332 339 V HA -0.279 3.842 4.120 0.002 0.000 0.248 339 V C 2.704 178.905 176.094 0.177 0.000 1.055 339 V CA 2.086 64.587 62.300 0.336 0.000 1.038 339 V CB -1.204 30.872 31.823 0.421 0.000 0.651 339 V HN 0.570 nan 8.190 nan 0.000 0.450 340 A N -0.309 122.572 122.820 0.103 0.000 1.933 340 A HA -0.267 4.054 4.320 0.002 0.000 0.218 340 A C 2.347 179.913 177.584 -0.030 0.000 1.175 340 A CA 2.233 54.286 52.037 0.027 0.000 0.628 340 A CB -0.432 18.565 19.000 -0.004 0.000 0.814 340 A HN 0.555 nan 8.150 nan 0.000 0.444 341 K N -2.023 118.320 120.400 -0.096 0.000 2.031 341 K HA -0.112 4.209 4.320 0.002 0.000 0.205 341 K C 1.619 178.012 176.600 -0.346 0.000 1.049 341 K CA 1.628 57.730 56.287 -0.308 0.000 0.939 341 K CB -0.232 31.934 32.500 -0.558 0.000 0.717 341 K HN 0.520 nan 8.250 nan 0.000 0.438 342 Y N -0.218 120.081 120.300 -0.001 0.000 2.479 342 Y HA 0.187 4.738 4.550 0.002 0.000 0.283 342 Y C 2.268 178.167 175.900 -0.001 0.000 1.109 342 Y CA 0.295 58.380 58.100 -0.025 0.000 1.239 342 Y CB -0.027 38.379 38.460 -0.090 0.000 1.108 342 Y HN -0.005 nan 8.280 nan 0.000 0.548 343 R N 0.812 121.412 120.500 0.167 0.000 2.091 343 R HA -0.123 4.218 4.340 0.002 0.000 0.238 343 R C -1.000 175.353 176.300 0.088 0.000 1.136 343 R CA 1.637 57.817 56.100 0.134 0.000 0.959 343 R CB -1.148 29.242 30.300 0.150 0.000 0.856 343 R HN 0.186 nan 8.270 nan 0.000 0.437 344 P HA -0.105 nan 4.420 nan 0.000 0.222 344 P C 0.280 177.603 177.300 0.039 0.000 1.147 344 P CA 1.306 64.429 63.100 0.039 0.000 0.790 344 P CB -0.017 31.694 31.700 0.017 0.000 0.780 345 R N -1.224 119.307 120.500 0.053 0.000 2.275 345 R HA 0.195 4.536 4.340 0.002 0.000 0.199 345 R C 1.475 177.808 176.300 0.056 0.000 0.989 345 R CA 0.638 56.773 56.100 0.058 0.000 1.016 345 R CB -0.168 30.185 30.300 0.088 0.000 0.918 345 R HN 0.282 nan 8.270 nan 0.000 0.473 346 L N -0.676 120.583 121.223 0.059 0.000 2.993 346 L HA 0.185 4.527 4.340 0.002 0.000 0.264 346 L C 0.315 177.212 176.870 0.045 0.000 1.154 346 L CA -0.275 54.593 54.840 0.046 0.000 0.972 346 L CB 0.473 42.559 42.059 0.044 0.000 1.373 346 L HN -0.021 nan 8.230 nan 0.000 0.564 347 E N 0.978 121.209 120.200 0.050 0.000 2.465 347 E HA 0.224 4.575 4.350 0.002 0.000 0.260 347 E C 1.267 177.884 176.600 0.030 0.000 0.980 347 E CA 1.312 57.740 56.400 0.047 0.000 0.927 347 E CB 0.440 30.167 29.700 0.045 0.000 0.934 347 E HN 0.304 nan 8.360 nan 0.000 0.459 348 G N 3.784 112.600 108.800 0.026 0.000 2.234 348 G HA2 -0.267 3.694 3.960 0.002 0.000 0.260 348 G HA3 -0.267 3.694 3.960 0.002 0.000 0.260 348 G C -0.006 174.891 174.900 -0.004 0.000 0.987 348 G CA 0.322 45.428 45.100 0.010 0.000 0.625 348 G HN 0.477 nan 8.290 nan 0.000 0.532 349 K N 0.808 121.206 120.400 -0.004 0.000 2.295 349 K HA 0.436 4.758 4.320 0.002 0.000 0.270 349 K C 0.736 177.306 176.600 -0.050 0.000 1.011 349 K CA -0.050 56.220 56.287 -0.028 0.000 0.953 349 K CB 0.643 33.126 32.500 -0.027 0.000 0.956 349 K HN 0.453 nan 8.250 nan 0.000 0.477 350 R N 0.743 121.196 120.500 -0.077 0.000 2.393 350 R HA 0.466 4.807 4.340 0.002 0.000 0.310 350 R C -0.622 175.585 176.300 -0.154 0.000 0.968 350 R CA -0.758 55.281 56.100 -0.102 0.000 0.867 350 R CB 1.440 31.692 30.300 -0.081 0.000 1.124 350 R HN 0.209 nan 8.270 nan 0.000 0.450 351 V N 3.807 123.596 119.914 -0.209 0.000 2.680 351 V HA 0.481 4.602 4.120 0.002 0.000 0.309 351 V C -0.191 175.769 176.094 -0.223 0.000 1.052 351 V CA -0.856 61.270 62.300 -0.291 0.000 0.908 351 V CB 2.011 33.500 31.823 -0.556 0.000 1.001 351 V HN 0.695 nan 8.190 nan 0.000 0.431 352 M N 4.835 124.334 119.600 -0.169 0.000 2.364 352 M HA 0.635 5.116 4.480 0.002 0.000 0.334 352 M C -1.171 175.125 176.300 -0.007 0.000 1.107 352 M CA -0.320 54.959 55.300 -0.035 0.000 0.988 352 M CB 1.907 34.545 32.600 0.064 0.000 1.673 352 M HN 0.423 nan 8.290 nan 0.000 0.441 353 L N 2.442 123.696 121.223 0.053 0.000 2.342 353 L HA 0.614 4.955 4.340 0.002 0.000 0.271 353 L C -1.452 175.535 176.870 0.195 0.000 1.008 353 L CA -0.947 53.913 54.840 0.034 0.000 0.818 353 L CB 1.790 43.782 42.059 -0.111 0.000 1.296 353 L HN 0.576 nan 8.230 nan 0.000 0.427 354 Y N 3.413 123.706 120.300 -0.011 0.000 2.287 354 Y HA 0.633 5.184 4.550 0.002 0.000 0.325 354 Y C -1.074 174.785 175.900 -0.069 0.000 1.139 354 Y CA -0.740 57.315 58.100 -0.075 0.000 1.167 354 Y CB 0.771 39.043 38.460 -0.314 0.000 1.158 354 Y HN 0.415 nan 8.280 nan 0.000 0.434 355 I N 1.780 121.945 120.570 -0.676 0.000 3.673 355 I HA 0.694 4.865 4.170 0.002 0.000 0.294 355 I C 0.875 176.597 176.117 -0.658 0.000 1.163 355 I CA -0.894 60.040 61.300 -0.610 0.000 1.138 355 I CB 0.917 38.598 38.000 -0.531 0.000 1.348 355 I HN 0.525 nan 8.210 nan 0.000 0.455 356 G N -0.319 108.179 108.800 -0.505 0.000 2.664 356 G HA2 0.352 4.314 3.960 0.002 0.000 0.216 356 G HA3 0.352 4.314 3.960 0.002 0.000 0.216 356 G C 0.936 175.180 174.900 -1.093 0.000 1.243 356 G CA 0.821 45.511 45.100 -0.684 0.000 0.859 356 G HN 0.832 nan 8.290 nan 0.000 0.574 357 G N -1.287 107.278 108.800 -0.392 0.000 3.738 357 G HA2 0.367 4.329 3.960 0.002 0.000 0.241 357 G HA3 0.367 4.329 3.960 0.002 0.000 0.241 357 G C 0.664 175.594 174.900 0.050 0.000 1.068 357 G CA 0.760 45.784 45.100 -0.126 0.000 0.899 357 G HN 0.433 nan 8.290 nan 0.000 0.519 358 L N -0.898 120.356 121.223 0.052 0.000 2.437 358 L HA 0.503 4.844 4.340 0.002 0.000 0.188 358 L C 2.217 179.039 176.870 -0.080 0.000 1.123 358 L CA 0.539 55.350 54.840 -0.049 0.000 0.981 358 L CB -0.401 41.560 42.059 -0.163 0.000 1.935 358 L HN -0.069 nan 8.230 nan 0.000 0.494 359 R N 0.608 121.046 120.500 -0.102 0.000 2.127 359 R HA -0.109 4.232 4.340 0.002 0.000 0.238 359 R C -0.878 175.270 176.300 -0.253 0.000 1.134 359 R CA 1.878 57.892 56.100 -0.145 0.000 0.975 359 R CB -1.498 28.736 30.300 -0.109 0.000 0.865 359 R HN 0.385 nan 8.270 nan 0.000 0.447 360 P HA -0.208 nan 4.420 nan 0.000 0.218 360 P C 0.723 177.761 177.300 -0.436 0.000 1.146 360 P CA 1.511 64.245 63.100 -0.609 0.000 0.813 360 P CB -0.018 30.926 31.700 -1.260 0.000 0.778 361 R N -2.943 117.395 120.500 -0.271 0.000 2.225 361 R HA 0.106 4.447 4.340 0.002 0.000 0.194 361 R C 1.838 178.117 176.300 -0.034 0.000 0.957 361 R CA 0.334 56.372 56.100 -0.104 0.000 1.042 361 R CB -1.134 29.173 30.300 0.011 0.000 1.004 361 R HN 0.104 nan 8.270 nan 0.000 0.509 362 H N 1.441 120.397 119.070 -0.189 0.000 2.423 362 H HA -0.020 4.537 4.556 0.002 0.000 0.297 362 H C 1.897 177.053 175.328 -0.286 0.000 1.075 362 H CA 1.824 57.768 56.048 -0.174 0.000 1.342 362 H CB 0.364 30.065 29.762 -0.100 0.000 1.395 362 H HN 0.197 nan 8.280 nan 0.000 0.530 363 V N -1.846 117.845 119.914 -0.371 0.000 3.623 363 V HA 0.039 4.160 4.120 0.002 0.000 0.271 363 V C 2.012 178.014 176.094 -0.152 0.000 1.248 363 V CA 0.569 62.568 62.300 -0.503 0.000 1.156 363 V CB -0.664 30.845 31.823 -0.524 0.000 0.870 363 V HN 0.272 nan 8.190 nan 0.000 0.453 364 I N 2.230 122.761 120.570 -0.066 0.000 2.226 364 I HA -0.098 4.074 4.170 0.002 0.000 0.245 364 I C 2.777 178.903 176.117 0.014 0.000 1.100 364 I CA 1.874 63.191 61.300 0.028 0.000 1.374 364 I CB -0.906 37.074 38.000 -0.033 0.000 1.057 364 I HN 0.445 nan 8.210 nan 0.000 0.413 365 G N 0.532 109.285 108.800 -0.077 0.000 2.440 365 G HA2 -0.285 3.677 3.960 0.002 0.000 0.218 365 G HA3 -0.285 3.677 3.960 0.002 0.000 0.218 365 G C 1.857 176.693 174.900 -0.107 0.000 1.154 365 G CA 0.908 45.948 45.100 -0.100 0.000 0.767 365 G HN 0.504 nan 8.290 nan 0.000 0.552 366 A N -0.009 122.702 122.820 -0.182 0.000 1.902 366 A HA 0.011 4.332 4.320 0.002 0.000 0.217 366 A C 2.229 179.834 177.584 0.036 0.000 1.181 366 A CA 1.590 53.499 52.037 -0.214 0.000 0.623 366 A CB -0.636 17.976 19.000 -0.646 0.000 0.818 366 A HN 0.390 nan 8.150 nan 0.000 0.443 367 Y N 0.304 120.677 120.300 0.121 0.000 2.181 367 Y HA -0.182 4.370 4.550 0.002 0.000 0.288 367 Y C 2.487 178.452 175.900 0.108 0.000 1.146 367 Y CA 1.797 60.005 58.100 0.180 0.000 1.164 367 Y CB -0.377 38.138 38.460 0.091 0.000 0.982 367 Y HN 0.439 nan 8.280 nan 0.000 0.515 368 E N -0.365 119.945 120.200 0.184 0.000 2.204 368 E HA -0.189 4.162 4.350 0.002 0.000 0.194 368 E C 1.366 178.025 176.600 0.098 0.000 0.989 368 E CA 1.089 57.553 56.400 0.107 0.000 0.824 368 E CB -0.142 29.585 29.700 0.046 0.000 0.756 368 E HN 0.474 nan 8.360 nan 0.000 0.477 369 D N 0.347 120.801 120.400 0.090 0.000 2.310 369 D HA -0.087 4.554 4.640 0.002 0.000 0.212 369 D C 1.313 177.766 176.300 0.255 0.000 0.965 369 D CA 0.805 54.868 54.000 0.105 0.000 0.879 369 D CB 0.176 40.946 40.800 -0.050 0.000 0.921 369 D HN 0.208 nan 8.370 nan 0.000 0.510 370 L N -0.985 120.395 121.223 0.262 0.000 2.769 370 L HA 0.261 4.603 4.340 0.002 0.000 0.240 370 L C 1.301 178.264 176.870 0.155 0.000 1.163 370 L CA 0.007 54.981 54.840 0.223 0.000 0.962 370 L CB 0.394 42.562 42.059 0.182 0.000 1.258 370 L HN 0.011 nan 8.230 nan 0.000 0.513 371 G N 0.381 109.263 108.800 0.136 0.000 2.148 371 G HA2 -0.302 3.659 3.960 0.002 0.000 0.254 371 G HA3 -0.302 3.659 3.960 0.002 0.000 0.254 371 G C 0.262 175.213 174.900 0.085 0.000 0.981 371 G CA 0.177 45.335 45.100 0.097 0.000 0.670 371 G HN 0.282 nan 8.290 nan 0.000 0.528 372 M N -0.107 119.563 119.600 0.117 0.000 2.291 372 M HA 0.501 4.982 4.480 0.002 0.000 0.324 372 M C 0.384 176.717 176.300 0.055 0.000 1.148 372 M CA -0.249 55.106 55.300 0.092 0.000 1.104 372 M CB 1.301 34.000 32.600 0.166 0.000 1.483 372 M HN 0.221 nan 8.290 nan 0.000 0.467 373 E N 1.166 121.361 120.200 -0.009 0.000 2.187 373 E HA 0.402 4.753 4.350 0.002 0.000 0.268 373 E C -1.629 174.910 176.600 -0.102 0.000 0.896 373 E CA -0.636 55.742 56.400 -0.037 0.000 0.766 373 E CB 1.666 31.345 29.700 -0.034 0.000 1.142 373 E HN 0.451 nan 8.360 nan 0.000 0.408 374 V N 6.138 125.988 119.914 -0.107 0.000 2.353 374 V HA 0.038 4.159 4.120 0.002 0.000 0.264 374 V C 1.175 177.204 176.094 -0.109 0.000 1.049 374 V CA -0.174 62.032 62.300 -0.157 0.000 0.896 374 V CB 0.593 32.317 31.823 -0.164 0.000 1.025 374 V HN 0.688 nan 8.190 nan 0.000 0.475 375 V N 2.005 121.860 119.914 -0.099 0.000 3.471 375 V HA 0.588 4.709 4.120 0.002 0.000 0.258 375 V C 0.816 176.882 176.094 -0.048 0.000 1.192 375 V CA 0.892 63.152 62.300 -0.067 0.000 1.116 375 V CB 0.065 31.853 31.823 -0.059 0.000 0.792 375 V HN 0.774 nan 8.190 nan 0.000 0.459 376 G N -1.325 107.454 108.800 -0.035 0.000 2.733 376 G HA2 0.570 4.532 3.960 0.002 0.000 0.297 376 G HA3 0.570 4.532 3.960 0.002 0.000 0.297 376 G C -1.303 173.557 174.900 -0.066 0.000 1.422 376 G CA 0.111 45.216 45.100 0.008 0.000 0.942 376 G HN 0.205 nan 8.290 nan 0.000 0.510 377 T N -1.008 113.341 114.554 -0.342 0.000 2.853 377 T HA 0.876 5.227 4.350 0.002 0.000 0.311 377 T C -0.204 173.989 174.700 -0.846 0.000 1.307 377 T CA 0.421 62.263 62.100 -0.431 0.000 1.019 377 T CB 1.810 70.483 68.868 -0.326 0.000 1.264 377 T HN 1.884 nan 8.240 nan 0.000 0.497 378 G N 0.894 109.362 108.800 -0.553 0.000 2.451 378 G HA2 0.582 4.543 3.960 0.002 0.000 0.292 378 G HA3 0.582 4.543 3.960 0.002 0.000 0.292 378 G C -2.581 172.161 174.900 -0.264 0.000 1.427 378 G CA -0.564 44.370 45.100 -0.276 0.000 0.792 378 G HN 0.608 nan 8.290 nan 0.000 0.498 379 Y N -0.287 119.999 120.300 -0.023 0.000 2.477 379 Y HA 0.438 4.989 4.550 0.002 0.000 0.347 379 Y C 1.312 177.083 175.900 -0.215 0.000 0.981 379 Y CA -0.768 57.124 58.100 -0.347 0.000 1.033 379 Y CB 2.611 40.861 38.460 -0.350 0.000 1.245 379 Y HN 0.659 nan 8.280 nan 0.000 0.455 380 E N 1.601 121.585 120.200 -0.361 0.000 2.072 380 E HA -0.135 4.216 4.350 0.002 0.000 0.191 380 E C 0.210 176.868 176.600 0.095 0.000 0.985 380 E CA 1.728 58.109 56.400 -0.033 0.000 0.801 380 E CB 0.026 29.718 29.700 -0.014 0.000 0.750 380 E HN 0.677 nan 8.360 nan 0.000 0.452 381 F N -2.468 117.584 119.950 0.170 0.000 2.936 381 F HA 0.552 5.080 4.527 0.002 0.000 0.334 381 F C 0.104 176.015 175.800 0.185 0.000 1.170 381 F CA -0.969 57.126 58.000 0.158 0.000 1.104 381 F CB -0.399 38.664 39.000 0.105 0.000 1.216 381 F HN -0.211 nan 8.300 nan 0.000 0.518 382 A N 1.324 124.129 122.820 -0.024 0.000 2.448 382 A HA 0.385 4.706 4.320 0.002 0.000 0.239 382 A C -0.064 177.670 177.584 0.251 0.000 1.080 382 A CA 0.144 52.100 52.037 -0.135 0.000 0.779 382 A CB -0.074 18.289 19.000 -1.062 0.000 1.026 382 A HN 0.683 nan 8.150 nan 0.000 0.499 383 H N -0.338 118.718 119.070 -0.023 0.000 2.649 383 H HA 0.214 4.771 4.556 0.002 0.000 0.337 383 H C 0.494 175.901 175.328 0.133 0.000 1.282 383 H CA -0.698 55.410 56.048 0.099 0.000 1.333 383 H CB 1.089 30.912 29.762 0.102 0.000 1.787 383 H HN 0.795 nan 8.280 nan 0.000 0.632 384 N N 0.379 119.246 118.700 0.277 0.000 2.309 384 N HA -0.167 4.574 4.740 0.002 0.000 0.182 384 N C 1.140 176.741 175.510 0.151 0.000 1.018 384 N CA 1.211 54.395 53.050 0.223 0.000 0.876 384 N CB -0.017 38.538 38.487 0.115 0.000 0.972 384 N HN 0.568 nan 8.380 nan 0.000 0.434 385 D N 0.368 120.844 120.400 0.127 0.000 2.178 385 D HA -0.180 4.461 4.640 0.002 0.000 0.201 385 D C 0.932 177.194 176.300 -0.063 0.000 0.980 385 D CA 1.186 55.215 54.000 0.048 0.000 0.842 385 D CB -0.369 40.492 40.800 0.100 0.000 0.948 385 D HN 0.212 nan 8.370 nan 0.000 0.472 386 D N -0.211 120.127 120.400 -0.104 0.000 2.097 386 D HA -0.138 4.503 4.640 0.002 0.000 0.197 386 D C 1.952 178.066 176.300 -0.310 0.000 0.984 386 D CA 0.895 54.705 54.000 -0.316 0.000 0.826 386 D CB -0.473 39.942 40.800 -0.641 0.000 0.973 386 D HN 0.310 nan 8.370 nan 0.000 0.460 387 Y N 1.780 121.996 120.300 -0.139 0.000 2.274 387 Y HA -0.132 4.419 4.550 0.002 0.000 0.290 387 Y C 2.095 177.974 175.900 -0.034 0.000 1.145 387 Y CA 0.818 58.889 58.100 -0.049 0.000 1.203 387 Y CB -0.235 38.204 38.460 -0.034 0.000 0.984 387 Y HN -0.097 nan 8.280 nan 0.000 0.533 388 D N -0.123 120.321 120.400 0.074 0.000 2.144 388 D HA -0.139 4.502 4.640 0.002 0.000 0.199 388 D C 1.919 178.209 176.300 -0.016 0.000 0.984 388 D CA 1.220 55.233 54.000 0.022 0.000 0.834 388 D CB -0.246 40.550 40.800 -0.006 0.000 0.955 388 D HN 0.333 nan 8.370 nan 0.000 0.465 389 R N -0.369 120.096 120.500 -0.058 0.000 2.275 389 R HA 0.080 4.421 4.340 0.002 0.000 0.199 389 R C 1.776 178.058 176.300 -0.031 0.000 0.989 389 R CA 0.681 56.737 56.100 -0.073 0.000 1.016 389 R CB 0.189 30.407 30.300 -0.135 0.000 0.918 389 R HN 0.085 nan 8.270 nan 0.000 0.473 390 T N 0.465 115.020 114.554 0.001 0.000 3.010 390 T HA 0.063 4.414 4.350 0.002 0.000 0.252 390 T C 1.749 176.462 174.700 0.021 0.000 1.047 390 T CA 0.599 62.715 62.100 0.026 0.000 1.140 390 T CB 0.092 69.011 68.868 0.084 0.000 0.885 390 T HN 0.096 nan 8.240 nan 0.000 0.464 391 M N 1.436 121.056 119.600 0.034 0.000 2.159 391 M HA -0.070 4.411 4.480 0.002 0.000 0.263 391 M C 2.145 178.443 176.300 -0.003 0.000 1.063 391 M CA 1.548 56.861 55.300 0.022 0.000 1.110 391 M CB -0.478 32.140 32.600 0.031 0.000 1.374 391 M HN 0.200 nan 8.290 nan 0.000 0.411 392 K N -0.132 120.261 120.400 -0.010 0.000 2.211 392 K HA -0.093 4.228 4.320 0.002 0.000 0.203 392 K C 1.586 178.171 176.600 -0.025 0.000 1.050 392 K CA 0.847 57.122 56.287 -0.019 0.000 0.945 392 K CB -0.217 32.268 32.500 -0.025 0.000 0.732 392 K HN 0.339 nan 8.250 nan 0.000 0.451 393 E N 0.205 120.389 120.200 -0.027 0.000 2.230 393 E HA 0.064 4.415 4.350 0.002 0.000 0.192 393 E C 0.749 177.327 176.600 -0.037 0.000 0.987 393 E CA 0.530 56.909 56.400 -0.036 0.000 0.841 393 E CB 0.206 29.882 29.700 -0.040 0.000 0.783 393 E HN 0.225 nan 8.360 nan 0.000 0.481 394 M N 0.463 120.042 119.600 -0.035 0.000 2.342 394 M HA 0.325 4.806 4.480 0.002 0.000 0.332 394 M C 0.790 177.070 176.300 -0.034 0.000 1.166 394 M CA -0.419 54.856 55.300 -0.042 0.000 1.086 394 M CB 1.036 33.608 32.600 -0.048 0.000 1.541 394 M HN -0.136 nan 8.290 nan 0.000 0.462 395 G N 0.764 109.543 108.800 -0.036 0.000 2.572 395 G HA2 0.183 4.144 3.960 0.002 0.000 0.261 395 G HA3 0.183 4.144 3.960 0.002 0.000 0.261 395 G C -0.649 174.234 174.900 -0.028 0.000 1.197 395 G CA -0.377 44.706 45.100 -0.029 0.000 0.870 395 G HN 0.745 nan 8.290 nan 0.000 0.548 396 D N -0.951 119.435 120.400 -0.023 0.000 2.472 396 D HA 0.222 4.863 4.640 0.002 0.000 0.237 396 D C 1.035 177.320 176.300 -0.025 0.000 1.141 396 D CA 1.236 55.222 54.000 -0.022 0.000 0.875 396 D CB 0.392 41.181 40.800 -0.018 0.000 1.192 396 D HN 0.347 nan 8.370 nan 0.000 0.450 397 S N 0.062 115.747 115.700 -0.026 0.000 3.261 397 S HA -0.209 4.262 4.470 0.002 0.000 0.287 397 S C 0.506 175.084 174.600 -0.038 0.000 1.281 397 S CA 0.988 59.171 58.200 -0.029 0.000 1.053 397 S CB -2.509 60.676 63.200 -0.024 0.000 1.251 397 S HN 0.868 nan 8.310 nan 0.000 0.659 398 T N -0.003 114.526 114.554 -0.042 0.000 2.828 398 T HA 0.618 4.969 4.350 0.002 0.000 0.290 398 T C 0.000 174.661 174.700 -0.065 0.000 1.019 398 T CA -0.766 61.302 62.100 -0.053 0.000 1.031 398 T CB 1.118 69.951 68.868 -0.057 0.000 1.001 398 T HN 0.259 nan 8.240 nan 0.000 0.531 399 L N 1.577 122.756 121.223 -0.073 0.000 2.289 399 L HA 0.608 4.949 4.340 0.002 0.000 0.285 399 L C -1.004 175.773 176.870 -0.156 0.000 1.049 399 L CA -0.730 54.055 54.840 -0.092 0.000 0.804 399 L CB 0.534 42.537 42.059 -0.094 0.000 1.195 399 L HN 0.683 nan 8.230 nan 0.000 0.428 400 L N 6.232 127.364 121.223 -0.151 0.000 2.346 400 L HA 0.543 4.884 4.340 0.002 0.000 0.276 400 L C -1.400 175.393 176.870 -0.129 0.000 1.006 400 L CA -0.873 53.830 54.840 -0.230 0.000 0.817 400 L CB 1.506 43.531 42.059 -0.058 0.000 1.272 400 L HN 0.627 nan 8.230 nan 0.000 0.421 401 Y N -0.565 119.823 120.300 0.147 0.000 2.396 401 Y HA 0.576 5.127 4.550 0.002 0.000 0.332 401 Y C -1.106 174.983 175.900 0.315 0.000 1.034 401 Y CA -1.583 56.630 58.100 0.188 0.000 1.057 401 Y CB 1.157 39.721 38.460 0.173 0.000 1.220 401 Y HN 0.470 nan 8.280 nan 0.000 0.440 402 D N 2.639 123.281 120.400 0.403 0.000 2.256 402 D HA 0.268 4.909 4.640 0.002 0.000 0.240 402 D C -0.362 176.167 176.300 0.381 0.000 1.062 402 D CA -0.045 54.230 54.000 0.457 0.000 0.832 402 D CB 1.008 42.012 40.800 0.339 0.000 1.135 402 D HN 0.735 nan 8.370 nan 0.000 0.484 403 D N 2.701 123.345 120.400 0.407 0.000 2.697 403 D HA -0.204 4.437 4.640 0.002 0.000 0.235 403 D C -0.728 175.667 176.300 0.159 0.000 1.167 403 D CA 0.292 54.464 54.000 0.287 0.000 0.656 403 D CB -0.848 40.032 40.800 0.133 0.000 1.025 403 D HN 0.173 nan 8.370 nan 0.000 0.419 404 V N 1.213 121.179 119.914 0.087 0.000 2.788 404 V HA 0.238 4.359 4.120 0.002 0.000 0.307 404 V C 1.380 177.413 176.094 -0.101 0.000 1.069 404 V CA 0.831 63.058 62.300 -0.121 0.000 1.173 404 V CB 0.945 32.451 31.823 -0.527 0.000 0.925 404 V HN 0.553 nan 8.190 nan 0.000 0.492 405 T N 3.436 117.979 114.554 -0.018 0.000 2.874 405 T HA 0.424 4.775 4.350 0.002 0.000 0.281 405 T C 1.360 176.087 174.700 0.045 0.000 0.994 405 T CA -0.065 62.062 62.100 0.045 0.000 1.015 405 T CB 1.356 70.309 68.868 0.142 0.000 1.028 405 T HN 0.899 nan 8.240 nan 0.000 0.523 406 G N -0.294 108.563 108.800 0.095 0.000 2.440 406 G HA2 -0.230 3.732 3.960 0.002 0.000 0.218 406 G HA3 -0.230 3.732 3.960 0.002 0.000 0.218 406 G C 1.165 176.119 174.900 0.090 0.000 1.154 406 G CA 0.929 46.095 45.100 0.110 0.000 0.767 406 G HN 0.866 nan 8.290 nan 0.000 0.552 407 Y N 1.428 121.716 120.300 -0.020 0.000 2.145 407 Y HA -0.116 4.435 4.550 0.002 0.000 0.286 407 Y C 2.778 178.572 175.900 -0.177 0.000 1.145 407 Y CA 2.320 60.372 58.100 -0.079 0.000 1.148 407 Y CB -0.213 38.204 38.460 -0.071 0.000 0.981 407 Y HN 0.362 nan 8.280 nan 0.000 0.507 408 E N -0.648 119.444 120.200 -0.180 0.000 2.051 408 E HA -0.221 4.130 4.350 0.002 0.000 0.192 408 E C 2.000 178.136 176.600 -0.772 0.000 0.991 408 E CA 1.370 57.379 56.400 -0.651 0.000 0.799 408 E CB -0.469 28.956 29.700 -0.458 0.000 0.748 408 E HN 0.452 nan 8.360 nan 0.000 0.449 409 F N 2.097 121.759 119.950 -0.480 0.000 2.095 409 F HA -0.190 4.338 4.527 0.002 0.000 0.298 409 F C 2.243 177.971 175.800 -0.119 0.000 1.104 409 F CA 1.689 59.510 58.000 -0.300 0.000 1.232 409 F CB -0.378 38.514 39.000 -0.180 0.000 0.987 409 F HN -0.007 nan 8.300 nan 0.000 0.475 410 E N -0.227 119.955 120.200 -0.030 0.000 2.058 410 E HA -0.221 4.130 4.350 0.002 0.000 0.194 410 E C 2.033 178.531 176.600 -0.170 0.000 0.997 410 E CA 1.520 57.879 56.400 -0.069 0.000 0.801 410 E CB -0.064 29.543 29.700 -0.155 0.000 0.746 410 E HN 0.335 nan 8.360 nan 0.000 0.450 411 E N -0.096 119.877 120.200 -0.379 0.000 2.152 411 E HA -0.133 4.218 4.350 0.002 0.000 0.192 411 E C 1.938 178.475 176.600 -0.105 0.000 0.983 411 E CA 0.576 56.772 56.400 -0.341 0.000 0.818 411 E CB -0.263 29.074 29.700 -0.605 0.000 0.758 411 E HN 0.321 nan 8.360 nan 0.000 0.467 412 F N 0.739 120.615 119.950 -0.124 0.000 2.102 412 F HA -0.148 4.381 4.527 0.002 0.000 0.298 412 F C 2.535 178.279 175.800 -0.094 0.000 1.105 412 F CA 0.438 58.389 58.000 -0.081 0.000 1.239 412 F CB -1.327 37.631 39.000 -0.069 0.000 0.991 412 F HN -0.151 nan 8.300 nan 0.000 0.474 413 V N 0.153 120.089 119.914 0.036 0.000 2.407 413 V HA -0.276 3.845 4.120 0.002 0.000 0.248 413 V C 2.321 178.395 176.094 -0.034 0.000 1.055 413 V CA 1.676 63.927 62.300 -0.082 0.000 1.049 413 V CB -0.643 31.032 31.823 -0.246 0.000 0.662 413 V HN 0.295 nan 8.190 nan 0.000 0.455 414 K N -0.239 120.152 120.400 -0.016 0.000 2.147 414 K HA -0.215 4.106 4.320 0.002 0.000 0.205 414 K C 2.361 178.956 176.600 -0.009 0.000 1.049 414 K CA 1.478 57.755 56.287 -0.017 0.000 0.936 414 K CB -0.133 32.346 32.500 -0.035 0.000 0.722 414 K HN 0.229 nan 8.250 nan 0.000 0.446 415 R N 1.231 121.737 120.500 0.009 0.000 2.090 415 R HA 0.098 4.439 4.340 0.002 0.000 0.219 415 R C 1.834 178.136 176.300 0.004 0.000 1.100 415 R CA 0.937 57.046 56.100 0.015 0.000 0.991 415 R CB -0.148 30.177 30.300 0.042 0.000 0.893 415 R HN 0.079 nan 8.270 nan 0.000 0.443 416 I N 1.083 121.655 120.570 0.003 0.000 2.617 416 I HA -0.078 4.093 4.170 0.002 0.000 0.256 416 I C 0.102 176.198 176.117 -0.035 0.000 1.167 416 I CA 0.583 61.874 61.300 -0.016 0.000 1.469 416 I CB -0.126 37.865 38.000 -0.015 0.000 1.098 416 I HN 0.131 nan 8.210 nan 0.000 0.436 417 K N 0.483 120.857 120.400 -0.044 0.000 3.419 417 K HA -0.149 4.172 4.320 0.002 0.000 0.272 417 K C -2.224 174.330 176.600 -0.076 0.000 0.973 417 K CA -0.223 56.031 56.287 -0.056 0.000 0.749 417 K CB -1.722 30.755 32.500 -0.039 0.000 1.403 417 K HN 0.322 nan 8.250 nan 0.000 0.456 418 P HA -0.016 nan 4.420 nan 0.000 0.270 418 P C 0.036 177.251 177.300 -0.141 0.000 1.223 418 P CA 0.011 63.037 63.100 -0.123 0.000 0.785 418 P CB 0.608 32.216 31.700 -0.153 0.000 0.923 419 D N -0.182 120.134 120.400 -0.140 0.000 2.277 419 D HA 0.051 4.692 4.640 0.002 0.000 0.208 419 D C 0.520 176.692 176.300 -0.213 0.000 0.962 419 D CA 1.137 55.043 54.000 -0.156 0.000 0.865 419 D CB 0.220 40.951 40.800 -0.116 0.000 0.939 419 D HN 0.159 nan 8.370 nan 0.000 0.510 420 L N 0.257 121.349 121.223 -0.218 0.000 2.505 420 L HA 0.401 4.742 4.340 0.002 0.000 0.259 420 L C -1.866 174.845 176.870 -0.265 0.000 0.952 420 L CA -0.584 54.110 54.840 -0.243 0.000 0.840 420 L CB 2.435 44.372 42.059 -0.204 0.000 1.358 420 L HN -0.265 nan 8.230 nan 0.000 0.409 421 I N 2.835 123.225 120.570 -0.300 0.000 2.474 421 I HA 0.688 4.859 4.170 0.002 0.000 0.294 421 I C 0.216 176.002 176.117 -0.552 0.000 1.005 421 I CA -0.639 60.445 61.300 -0.360 0.000 1.113 421 I CB 2.174 39.942 38.000 -0.386 0.000 1.289 421 I HN 0.775 nan 8.210 nan 0.000 0.436 422 G N 3.136 111.700 108.800 -0.394 0.000 2.588 422 G HA2 0.590 4.551 3.960 0.002 0.000 0.312 422 G HA3 0.590 4.551 3.960 0.002 0.000 0.312 422 G C -0.797 173.986 174.900 -0.195 0.000 1.257 422 G CA -0.136 44.755 45.100 -0.350 0.000 0.994 422 G HN 0.574 nan 8.290 nan 0.000 0.498 423 S N 0.876 116.439 115.700 -0.228 0.000 3.211 423 S HA 0.854 5.325 4.470 0.002 0.000 0.320 423 S C 0.404 175.341 174.600 0.562 0.000 1.225 423 S CA 0.222 58.605 58.200 0.304 0.000 1.044 423 S CB 0.692 64.271 63.200 0.633 0.000 1.410 423 S HN 1.088 nan 8.310 nan 0.000 0.640 424 G N 0.531 109.739 108.800 0.679 0.000 2.753 424 G HA2 0.532 4.494 3.960 0.002 0.000 0.285 424 G HA3 0.532 4.494 3.960 0.002 0.000 0.285 424 G C 0.491 175.570 174.900 0.299 0.000 1.344 424 G CA -0.287 45.090 45.100 0.463 0.000 1.050 424 G HN 0.589 nan 8.290 nan 0.000 0.532 425 I N -0.517 120.124 120.570 0.118 0.000 2.394 425 I HA 0.008 4.179 4.170 0.002 0.000 0.251 425 I C 2.448 178.591 176.117 0.042 0.000 1.136 425 I CA 1.390 62.723 61.300 0.055 0.000 1.425 425 I CB -0.058 38.010 38.000 0.113 0.000 1.079 425 I HN 0.463 nan 8.210 nan 0.000 0.425 426 K N -0.005 120.454 120.400 0.097 0.000 2.365 426 K HA -0.111 4.210 4.320 0.002 0.000 0.199 426 K C 1.528 178.179 176.600 0.086 0.000 1.045 426 K CA 1.033 57.385 56.287 0.107 0.000 0.962 426 K CB 0.044 32.617 32.500 0.121 0.000 0.759 426 K HN 0.329 nan 8.250 nan 0.000 0.469 427 E N 0.618 120.880 120.200 0.103 0.000 2.251 427 E HA -0.023 4.329 4.350 0.002 0.000 0.194 427 E C 1.564 177.953 176.600 -0.352 0.000 0.964 427 E CA 0.426 56.898 56.400 0.120 0.000 0.868 427 E CB 0.132 30.201 29.700 0.616 0.000 0.828 427 E HN 0.121 nan 8.360 nan 0.000 0.481 428 K N 0.394 120.261 120.400 -0.888 0.000 2.015 428 K HA -0.188 4.133 4.320 0.002 0.000 0.216 428 K C 1.284 177.304 176.600 -0.968 0.000 1.052 428 K CA 1.698 56.897 56.287 -1.812 0.000 0.937 428 K CB -0.238 31.388 32.500 -1.458 0.000 0.719 428 K HN 0.077 nan 8.250 nan 0.000 0.446 429 F N 0.823 120.586 119.950 -0.311 0.000 2.456 429 F HA 0.057 4.585 4.527 0.002 0.000 0.298 429 F C 1.951 177.635 175.800 -0.193 0.000 1.104 429 F CA 0.422 58.320 58.000 -0.169 0.000 1.435 429 F CB -0.210 38.733 39.000 -0.094 0.000 1.078 429 F HN 0.014 nan 8.300 nan 0.000 0.546 430 I N -0.927 119.515 120.570 -0.214 0.000 2.142 430 I HA -0.304 3.867 4.170 0.002 0.000 0.240 430 I C 2.070 177.914 176.117 -0.456 0.000 1.078 430 I CA 1.543 62.600 61.300 -0.404 0.000 1.343 430 I CB -0.504 37.066 38.000 -0.717 0.000 1.046 430 I HN -0.013 nan 8.210 nan 0.000 0.405 431 F N 0.861 120.739 119.950 -0.120 0.000 2.325 431 F HA -0.116 4.412 4.527 0.002 0.000 0.299 431 F C 2.644 178.447 175.800 0.006 0.000 1.090 431 F CA 0.887 58.845 58.000 -0.070 0.000 1.392 431 F CB -0.809 38.175 39.000 -0.027 0.000 1.053 431 F HN 0.082 nan 8.300 nan 0.000 0.521 432 Q N 0.434 120.335 119.800 0.169 0.000 2.124 432 Q HA -0.213 4.128 4.340 0.002 0.000 0.202 432 Q C 2.040 178.216 176.000 0.293 0.000 0.977 432 Q CA 1.440 57.447 55.803 0.341 0.000 0.850 432 Q CB -0.297 28.660 28.738 0.364 0.000 0.901 432 Q HN 0.424 nan 8.270 nan 0.000 0.429 433 K N 0.250 120.735 120.400 0.142 0.000 2.147 433 K HA -0.070 4.252 4.320 0.002 0.000 0.205 433 K C 1.798 178.449 176.600 0.086 0.000 1.049 433 K CA 1.060 57.403 56.287 0.094 0.000 0.936 433 K CB -0.008 32.507 32.500 0.025 0.000 0.722 433 K HN 0.233 nan 8.250 nan 0.000 0.446 434 M N -0.477 119.168 119.600 0.076 0.000 2.619 434 M HA 0.046 4.527 4.480 0.002 0.000 0.251 434 M C 0.832 177.193 176.300 0.103 0.000 1.106 434 M CA 0.787 56.128 55.300 0.069 0.000 1.086 434 M CB 0.416 33.056 32.600 0.067 0.000 1.465 434 M HN 0.392 nan 8.290 nan 0.000 0.506 435 G N 1.860 110.774 108.800 0.190 0.000 2.137 435 G HA2 -0.234 3.727 3.960 0.002 0.000 0.237 435 G HA3 -0.234 3.727 3.960 0.002 0.000 0.237 435 G C -0.052 174.839 174.900 -0.015 0.000 1.002 435 G CA -0.315 44.938 45.100 0.255 0.000 0.702 435 G HN 0.490 nan 8.290 nan 0.000 0.515 436 I N 1.248 121.730 120.570 -0.146 0.000 2.330 436 I HA 0.284 4.456 4.170 0.002 0.000 0.289 436 I C -2.021 173.687 176.117 -0.680 0.000 1.001 436 I CA -2.533 58.552 61.300 -0.359 0.000 1.193 436 I CB 1.675 39.595 38.000 -0.133 0.000 1.345 436 I HN -0.176 nan 8.210 nan 0.000 0.461 437 P HA -0.079 nan 4.420 nan 0.000 0.263 437 P C -0.990 176.161 177.300 -0.248 0.000 1.175 437 P CA 0.491 63.018 63.100 -0.956 0.000 0.761 437 P CB 0.198 31.431 31.700 -0.778 0.000 0.794 438 F N 3.888 123.762 119.950 -0.125 0.000 2.547 438 F HA 0.509 5.037 4.527 0.002 0.000 0.316 438 F C -0.448 175.389 175.800 0.061 0.000 1.121 438 F CA -0.825 57.167 58.000 -0.012 0.000 0.911 438 F CB 1.564 40.593 39.000 0.049 0.000 1.179 438 F HN 0.051 nan 8.300 nan 0.000 0.443 439 R N 4.086 124.414 120.500 -0.286 0.000 2.494 439 R HA 0.276 4.617 4.340 0.002 0.000 0.305 439 R C -0.872 175.336 176.300 -0.153 0.000 0.959 439 R CA -0.837 55.232 56.100 -0.051 0.000 0.864 439 R CB 1.775 32.083 30.300 0.013 0.000 1.159 439 R HN 0.762 nan 8.270 nan 0.000 0.446 440 E N 3.169 123.485 120.200 0.194 0.000 2.299 440 E HA 0.058 4.409 4.350 0.002 0.000 0.272 440 E C 0.530 177.295 176.600 0.274 0.000 1.043 440 E CA 0.183 56.741 56.400 0.264 0.000 0.895 440 E CB 0.717 30.526 29.700 0.183 0.000 1.011 440 E HN 0.202 nan 8.360 nan 0.000 0.432 441 M N 2.618 122.366 119.600 0.247 0.000 2.404 441 M HA 0.090 4.571 4.480 0.002 0.000 0.271 441 M C 0.719 176.979 176.300 -0.067 0.000 1.128 441 M CA 0.336 55.813 55.300 0.296 0.000 0.982 441 M CB -0.280 32.461 32.600 0.236 0.000 1.445 441 M HN 0.559 nan 8.290 nan 0.000 0.495 442 H N -0.738 118.245 119.070 -0.146 0.000 2.332 442 H HA 0.159 4.716 4.556 0.002 0.000 0.316 442 H C 1.805 176.787 175.328 -0.577 0.000 1.069 442 H CA 1.465 57.307 56.048 -0.344 0.000 1.484 442 H CB 0.016 29.691 29.762 -0.145 0.000 1.496 442 H HN 0.350 nan 8.280 nan 0.000 0.623 443 S N -0.266 115.316 115.700 -0.196 0.000 2.603 443 S HA -0.106 4.365 4.470 0.002 0.000 0.220 443 S C 0.287 174.739 174.600 -0.246 0.000 0.967 443 S CA -0.097 57.935 58.200 -0.280 0.000 0.920 443 S CB -0.860 62.221 63.200 -0.198 0.000 0.773 443 S HN 0.672 nan 8.310 nan 0.000 0.529 444 W N 1.115 122.293 121.300 -0.202 0.000 3.834 444 W HA -0.207 4.454 4.660 0.002 0.000 0.320 444 W C -0.062 176.309 176.519 -0.247 0.000 1.201 444 W CA 0.018 57.181 57.345 -0.303 0.000 0.701 444 W CB -2.499 26.572 29.460 -0.649 0.000 2.264 444 W HN 0.306 nan 8.180 nan 0.000 1.413 445 D N -1.015 119.285 120.400 -0.167 0.000 2.751 445 D HA -0.257 4.384 4.640 0.002 0.000 0.233 445 D C 0.146 176.208 176.300 -0.396 0.000 1.149 445 D CA 2.332 56.091 54.000 -0.402 0.000 0.682 445 D CB -1.335 39.472 40.800 0.011 0.000 1.068 445 D HN 0.619 nan 8.370 nan 0.000 0.429 446 Y N -3.469 116.929 120.300 0.164 0.000 4.729 446 Y HA -0.275 4.277 4.550 0.002 0.000 0.239 446 Y C 1.071 177.057 175.900 0.144 0.000 1.043 446 Y CA 0.978 59.165 58.100 0.145 0.000 2.045 446 Y CB -2.173 36.376 38.460 0.147 0.000 1.599 446 Y HN 0.195 nan 8.280 nan 0.000 0.655 447 S N -0.972 114.814 115.700 0.143 0.000 2.788 447 S HA 0.876 5.347 4.470 0.002 0.000 0.291 447 S C 0.672 175.288 174.600 0.028 0.000 1.061 447 S CA 0.529 58.802 58.200 0.122 0.000 0.923 447 S CB 1.514 64.798 63.200 0.139 0.000 1.339 447 S HN 1.776 nan 8.310 nan 0.000 0.591 448 G N 0.988 109.756 108.800 -0.054 0.000 2.710 448 G HA2 -0.054 3.907 3.960 0.002 0.000 0.668 448 G HA3 -0.054 3.907 3.960 0.002 0.000 0.668 448 G C -3.138 171.785 174.900 0.039 0.000 1.320 448 G CA -0.421 44.571 45.100 -0.181 0.000 0.860 448 G HN 0.660 nan 8.290 nan 0.000 0.538 449 P HA 0.339 nan 4.420 nan 0.000 0.272 449 P C -0.232 177.073 177.300 0.009 0.000 1.240 449 P CA 0.009 63.093 63.100 -0.026 0.000 0.791 449 P CB 0.529 32.257 31.700 0.047 0.000 0.978 450 Y N -1.830 118.271 120.300 -0.331 0.000 2.462 450 Y HA 0.161 4.712 4.550 0.002 0.000 0.253 450 Y C 1.494 177.329 175.900 -0.107 0.000 1.095 450 Y CA -0.349 57.561 58.100 -0.317 0.000 1.283 450 Y CB -1.005 37.039 38.460 -0.694 0.000 1.138 450 Y HN 0.410 nan 8.280 nan 0.000 0.522 451 H N -0.274 118.731 119.070 -0.108 0.000 2.690 451 H HA 0.406 4.964 4.556 0.002 0.000 0.365 451 H C 1.044 176.266 175.328 -0.177 0.000 1.142 451 H CA 0.278 56.169 56.048 -0.262 0.000 1.417 451 H CB 0.712 30.333 29.762 -0.235 0.000 1.446 451 H HN 0.351 nan 8.280 nan 0.000 0.599 452 G N 0.745 109.422 108.800 -0.203 0.000 2.741 452 G HA2 -0.314 3.647 3.960 0.002 0.000 0.222 452 G HA3 -0.314 3.647 3.960 0.002 0.000 0.222 452 G C 0.046 174.694 174.900 -0.419 0.000 1.364 452 G CA 0.048 44.860 45.100 -0.480 0.000 0.866 452 G HN 0.472 nan 8.290 nan 0.000 0.555 453 F N 0.243 120.014 119.950 -0.298 0.000 2.163 453 F HA 0.083 4.611 4.527 0.002 0.000 0.297 453 F C 2.615 178.452 175.800 0.063 0.000 1.094 453 F CA 1.824 59.742 58.000 -0.138 0.000 1.290 453 F CB -0.365 38.465 39.000 -0.282 0.000 1.017 453 F HN 0.401 nan 8.300 nan 0.000 0.483 454 D N -0.202 120.324 120.400 0.209 0.000 2.178 454 D HA -0.101 4.540 4.640 0.002 0.000 0.201 454 D C 2.524 178.938 176.300 0.189 0.000 0.980 454 D CA 1.378 55.510 54.000 0.221 0.000 0.842 454 D CB -0.835 40.084 40.800 0.199 0.000 0.948 454 D HN 0.331 nan 8.370 nan 0.000 0.472 455 G N -0.020 108.869 108.800 0.149 0.000 2.408 455 G HA2 -0.259 3.703 3.960 0.002 0.000 0.217 455 G HA3 -0.259 3.703 3.960 0.002 0.000 0.217 455 G C 1.427 176.428 174.900 0.167 0.000 1.150 455 G CA 0.081 45.272 45.100 0.151 0.000 0.776 455 G HN 0.224 nan 8.290 nan 0.000 0.542 456 F N 2.560 122.513 119.950 0.004 0.000 2.216 456 F HA 0.081 4.610 4.527 0.002 0.000 0.300 456 F C 2.674 178.519 175.800 0.074 0.000 1.085 456 F CA 0.905 58.907 58.000 0.003 0.000 1.326 456 F CB -0.266 38.739 39.000 0.008 0.000 1.027 456 F HN 0.221 nan 8.300 nan 0.000 0.497 457 A N 0.649 123.516 122.820 0.079 0.000 1.902 457 A HA -0.145 4.176 4.320 0.002 0.000 0.217 457 A C 2.298 179.801 177.584 -0.134 0.000 1.181 457 A CA 1.995 54.016 52.037 -0.027 0.000 0.623 457 A CB -1.143 17.935 19.000 0.131 0.000 0.818 457 A HN 0.470 nan 8.150 nan 0.000 0.443 458 I N -1.918 118.634 120.570 -0.030 0.000 2.252 458 I HA -0.189 3.982 4.170 0.002 0.000 0.245 458 I C 2.341 178.359 176.117 -0.166 0.000 1.102 458 I CA 1.447 62.741 61.300 -0.009 0.000 1.385 458 I CB -0.402 37.685 38.000 0.145 0.000 1.064 458 I HN 0.436 nan 8.210 nan 0.000 0.414 459 F N 2.100 121.718 119.950 -0.552 0.000 2.095 459 F HA -0.275 4.253 4.527 0.002 0.000 0.298 459 F C 2.469 177.802 175.800 -0.778 0.000 1.104 459 F CA 1.605 58.961 58.000 -1.073 0.000 1.232 459 F CB -0.393 37.955 39.000 -1.087 0.000 0.987 459 F HN 0.004 nan 8.300 nan 0.000 0.475 460 A N 0.833 123.153 122.820 -0.834 0.000 1.877 460 A HA -0.195 4.126 4.320 0.002 0.000 0.216 460 A C 2.445 179.343 177.584 -1.143 0.000 1.186 460 A CA 1.646 53.086 52.037 -0.996 0.000 0.620 460 A CB -0.958 17.481 19.000 -0.935 0.000 0.822 460 A HN 0.495 nan 8.150 nan 0.000 0.443 461 R N -0.366 119.506 120.500 -1.046 0.000 2.091 461 R HA -0.197 4.144 4.340 0.002 0.000 0.238 461 R C 1.304 177.346 176.300 -0.430 0.000 1.136 461 R CA 2.064 57.692 56.100 -0.788 0.000 0.959 461 R CB -0.408 29.695 30.300 -0.328 0.000 0.856 461 R HN 0.448 nan 8.270 nan 0.000 0.437 462 D N 0.029 120.203 120.400 -0.376 0.000 2.123 462 D HA -0.132 4.509 4.640 0.002 0.000 0.200 462 D C 1.971 178.119 176.300 -0.253 0.000 0.976 462 D CA 1.094 54.968 54.000 -0.210 0.000 0.831 462 D CB -0.087 40.660 40.800 -0.088 0.000 0.974 462 D HN 0.190 nan 8.370 nan 0.000 0.469 463 M N 0.455 119.764 119.600 -0.486 0.000 2.175 463 M HA -0.109 4.372 4.480 0.002 0.000 0.264 463 M C 1.814 177.984 176.300 -0.217 0.000 1.063 463 M CA 1.168 56.236 55.300 -0.387 0.000 1.119 463 M CB -0.980 31.261 32.600 -0.598 0.000 1.377 463 M HN 0.009 nan 8.290 nan 0.000 0.415 464 D N 0.595 120.849 120.400 -0.244 0.000 2.097 464 D HA -0.190 4.451 4.640 0.002 0.000 0.195 464 D C 2.165 178.471 176.300 0.011 0.000 0.989 464 D CA 1.853 55.811 54.000 -0.070 0.000 0.827 464 D CB -0.103 40.706 40.800 0.015 0.000 0.966 464 D HN 0.433 nan 8.370 nan 0.000 0.456 465 M N -0.880 118.717 119.600 -0.005 0.000 2.108 465 M HA -0.116 4.365 4.480 0.002 0.000 0.261 465 M C 1.762 178.134 176.300 0.121 0.000 1.066 465 M CA 1.885 57.223 55.300 0.063 0.000 1.107 465 M CB -0.530 32.102 32.600 0.054 0.000 1.356 465 M HN -0.147 nan 8.290 nan 0.000 0.406 466 T N 1.361 115.987 114.554 0.120 0.000 2.814 466 T HA 0.076 4.427 4.350 0.002 0.000 0.254 466 T C 1.840 176.701 174.700 0.268 0.000 1.037 466 T CA 1.275 63.521 62.100 0.243 0.000 1.143 466 T CB -0.304 68.676 68.868 0.187 0.000 0.866 466 T HN 0.417 nan 8.240 nan 0.000 0.431 467 L N 1.387 122.657 121.223 0.079 0.000 2.042 467 L HA -0.090 4.252 4.340 0.002 0.000 0.210 467 L C 1.475 178.409 176.870 0.107 0.000 1.076 467 L CA 1.346 56.190 54.840 0.006 0.000 0.749 467 L CB -0.164 41.870 42.059 -0.043 0.000 0.893 467 L HN 0.194 nan 8.230 nan 0.000 0.432 468 N N -0.099 118.686 118.700 0.141 0.000 2.268 468 N HA -0.005 4.736 4.740 0.002 0.000 0.204 468 N C -0.042 175.585 175.510 0.196 0.000 1.124 468 N CA 0.027 53.167 53.050 0.150 0.000 0.838 468 N CB -0.315 38.232 38.487 0.099 0.000 0.994 468 N HN 0.341 nan 8.380 nan 0.000 0.489 469 N N 2.304 121.180 118.700 0.293 0.000 2.454 469 N HA 0.013 4.754 4.740 0.002 0.000 0.254 469 N C -1.452 174.114 175.510 0.093 0.000 1.228 469 N CA -0.947 52.206 53.050 0.172 0.000 0.900 469 N CB 1.577 40.139 38.487 0.127 0.000 1.089 469 N HN -0.010 nan 8.380 nan 0.000 0.449 470 P HA -0.094 nan 4.420 nan 0.000 0.221 470 P C 1.563 178.803 177.300 -0.101 0.000 1.145 470 P CA 0.865 63.954 63.100 -0.018 0.000 0.795 470 P CB -0.288 31.403 31.700 -0.016 0.000 0.775 471 C N -3.241 115.895 119.300 -0.273 0.000 2.422 471 C HA -0.008 4.453 4.460 0.002 0.000 0.279 471 C C 2.396 177.152 174.990 -0.391 0.000 1.305 471 C CA -0.383 58.387 59.018 -0.413 0.000 1.757 471 C CB -2.423 24.932 27.740 -0.642 0.000 1.962 471 C HN 0.212 nan 8.230 nan 0.000 0.499 472 W N 1.474 122.789 121.300 0.026 0.000 2.611 472 W HA 0.103 4.764 4.660 0.003 0.000 0.251 472 W C 2.283 178.807 176.519 0.009 0.000 1.265 472 W CA 0.206 57.564 57.345 0.021 0.000 1.295 472 W CB -0.293 29.183 29.460 0.026 0.000 1.129 472 W HN 0.239 nan 8.180 nan 0.000 0.630 473 K N 0.552 121.032 120.400 0.133 0.000 2.417 473 K HA 0.057 4.378 4.320 0.002 0.000 0.196 473 K C 0.982 177.598 176.600 0.026 0.000 1.023 473 K CA 0.515 56.851 56.287 0.081 0.000 1.122 473 K CB 0.276 32.812 32.500 0.062 0.000 0.850 473 K HN 0.078 nan 8.250 nan 0.000 0.521 474 K N 0.365 120.765 120.400 0.001 0.000 2.387 474 K HA 0.169 4.490 4.320 0.002 0.000 0.203 474 K C 1.371 177.942 176.600 -0.047 0.000 1.030 474 K CA -0.039 56.225 56.287 -0.037 0.000 1.099 474 K CB 0.445 32.909 32.500 -0.061 0.000 0.863 474 K HN -0.013 nan 8.250 nan 0.000 0.529 475 L N 0.802 122.018 121.223 -0.011 0.000 2.179 475 L HA 0.015 4.357 4.340 0.002 0.000 0.208 475 L C 1.252 178.082 176.870 -0.066 0.000 1.096 475 L CA 1.213 56.044 54.840 -0.015 0.000 0.779 475 L CB -0.224 41.864 42.059 0.049 0.000 0.922 475 L HN 0.169 nan 8.230 nan 0.000 0.443 476 Q N 0.677 120.429 119.800 -0.080 0.000 2.294 476 Q HA 0.492 4.833 4.340 0.002 0.000 0.257 476 Q C -0.149 175.701 176.000 -0.251 0.000 0.955 476 Q CA -0.464 55.255 55.803 -0.139 0.000 0.936 476 Q CB 1.126 29.805 28.738 -0.097 0.000 1.188 476 Q HN 0.305 nan 8.270 nan 0.000 0.420 477 A N 5.837 128.407 122.820 -0.417 0.000 2.498 477 A HA 0.194 4.515 4.320 0.002 0.000 0.239 477 A C -1.685 175.497 177.584 -0.669 0.000 1.068 477 A CA -1.096 50.465 52.037 -0.793 0.000 0.766 477 A CB -0.032 18.109 19.000 -1.432 0.000 1.003 477 A HN 0.801 nan 8.150 nan 0.000 0.497 478 P HA -0.079 nan 4.420 nan 0.000 0.230 478 P C 0.627 177.939 177.300 0.019 0.000 1.158 478 P CA 1.215 64.235 63.100 -0.133 0.000 0.769 478 P CB -0.119 31.600 31.700 0.032 0.000 0.807 479 W N -0.743 120.562 121.300 0.008 0.000 3.278 479 W HA 0.375 5.036 4.660 0.002 0.000 0.308 479 W C -0.362 176.162 176.519 0.008 0.000 1.253 479 W CA -0.281 57.069 57.345 0.007 0.000 1.759 479 W CB -0.328 29.135 29.460 0.006 0.000 1.093 479 W HN -0.247 nan 8.180 nan 0.000 0.648 480 E N 0.000 120.098 120.200 -0.169 0.000 2.725 480 E HA 0.000 4.351 4.350 0.002 0.000 0.291 480 E CA 0.000 56.326 56.400 -0.123 0.000 0.976 480 E CB 0.000 29.711 29.700 0.018 0.000 0.812 480 E HN 0.000 nan 8.360 nan 0.000 0.440