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_C 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 0.000 176.288 176.300 -0.021 0.000 1.140 4 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 4 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 5 S N 2.735 118.426 115.700 -0.016 0.000 2.593 5 S HA 0.303 4.809 4.470 0.059 0.000 0.269 5 S C 0.856 175.446 174.600 -0.016 0.000 1.334 5 S CA -0.133 58.058 58.200 -0.014 0.000 1.015 5 S CB 1.435 64.629 63.200 -0.010 0.000 0.912 5 S HN 0.967 nan 8.310 nan 0.000 0.541 6 R N 0.902 121.392 120.500 -0.015 0.000 2.103 6 R HA -0.173 4.203 4.340 0.059 0.000 0.242 6 R C 1.641 177.934 176.300 -0.011 0.000 1.142 6 R CA 2.147 58.237 56.100 -0.016 0.000 0.960 6 R CB -0.547 29.745 30.300 -0.013 0.000 0.858 6 R HN 0.809 nan 8.270 nan 0.000 0.439 7 E N 0.538 120.734 120.200 -0.007 0.000 2.110 7 E HA -0.178 4.208 4.350 0.059 0.000 0.193 7 E C 1.838 178.438 176.600 -0.001 0.000 0.988 7 E CA 1.711 58.110 56.400 -0.002 0.000 0.804 7 E CB -0.056 29.644 29.700 -0.001 0.000 0.745 7 E HN 0.524 nan 8.360 nan 0.000 0.458 8 E N -0.163 120.034 120.200 -0.004 0.000 2.106 8 E HA -0.112 4.273 4.350 0.059 0.000 0.192 8 E C 1.991 178.588 176.600 -0.005 0.000 0.984 8 E CA 1.036 57.435 56.400 -0.003 0.000 0.806 8 E CB 0.095 29.791 29.700 -0.007 0.000 0.750 8 E HN 0.065 nan 8.360 nan 0.000 0.458 9 V N 1.295 121.199 119.914 -0.017 0.000 2.358 9 V HA -0.231 3.924 4.120 0.059 0.000 0.246 9 V C 1.950 178.033 176.094 -0.018 0.000 1.047 9 V CA 1.771 64.051 62.300 -0.033 0.000 1.035 9 V CB -0.430 31.361 31.823 -0.052 0.000 0.658 9 V HN 0.216 nan 8.190 nan 0.000 0.452 10 E N 0.858 121.055 120.200 -0.005 0.000 2.110 10 E HA -0.191 4.195 4.350 0.059 0.000 0.193 10 E C 2.389 179.006 176.600 0.028 0.000 0.988 10 E CA 1.651 58.058 56.400 0.011 0.000 0.804 10 E CB -0.220 29.486 29.700 0.010 0.000 0.745 10 E HN 0.758 nan 8.360 nan 0.000 0.458 11 S N 0.975 116.689 115.700 0.023 0.000 2.383 11 S HA -0.139 4.366 4.470 0.059 0.000 0.227 11 S C 2.081 176.710 174.600 0.049 0.000 1.026 11 S CA 0.689 58.908 58.200 0.032 0.000 0.981 11 S CB -0.292 62.921 63.200 0.022 0.000 0.818 11 S HN 0.198 nan 8.310 nan 0.000 0.472 12 L N 1.749 123.002 121.223 0.049 0.000 2.042 12 L HA 0.068 4.444 4.340 0.059 0.000 0.210 12 L C 2.200 179.163 176.870 0.155 0.000 1.076 12 L CA 1.555 56.446 54.840 0.086 0.000 0.749 12 L CB -0.725 41.375 42.059 0.069 0.000 0.893 12 L HN 0.371 nan 8.230 nan 0.000 0.432 13 I N -0.680 119.975 120.570 0.141 0.000 2.163 13 I HA -0.309 3.897 4.170 0.059 0.000 0.243 13 I C 2.516 178.737 176.117 0.174 0.000 1.085 13 I CA 1.150 62.579 61.300 0.215 0.000 1.347 13 I CB -0.456 37.627 38.000 0.139 0.000 1.044 13 I HN 0.376 nan 8.210 nan 0.000 0.408 14 Q N 0.578 120.445 119.800 0.112 0.000 2.124 14 Q HA -0.203 4.173 4.340 0.059 0.000 0.202 14 Q C 2.035 178.082 176.000 0.080 0.000 0.977 14 Q CA 1.459 57.317 55.803 0.092 0.000 0.850 14 Q CB -0.343 28.433 28.738 0.065 0.000 0.901 14 Q HN 0.598 nan 8.270 nan 0.000 0.429 15 E N -0.075 120.169 120.200 0.074 0.000 2.051 15 E HA -0.126 4.259 4.350 0.059 0.000 0.192 15 E C 2.124 178.755 176.600 0.052 0.000 0.991 15 E CA 1.259 57.691 56.400 0.054 0.000 0.799 15 E CB 0.019 29.747 29.700 0.048 0.000 0.748 15 E HN 0.070 nan 8.360 nan 0.000 0.449 16 V N 1.087 121.047 119.914 0.075 0.000 2.427 16 V HA -0.216 3.940 4.120 0.059 0.000 0.248 16 V C 2.056 178.152 176.094 0.003 0.000 1.051 16 V CA 1.195 63.523 62.300 0.047 0.000 1.048 16 V CB -0.256 31.577 31.823 0.016 0.000 0.666 16 V HN 0.205 nan 8.190 nan 0.000 0.456 17 L N -0.172 121.077 121.223 0.044 0.000 2.362 17 L HA -0.087 4.289 4.340 0.059 0.000 0.219 17 L C 2.251 179.105 176.870 -0.027 0.000 1.134 17 L CA 1.403 56.270 54.840 0.045 0.000 0.807 17 L CB -0.944 41.226 42.059 0.185 0.000 0.927 17 L HN 0.407 nan 8.230 nan 0.000 0.447 18 E N -1.219 118.964 120.200 -0.029 0.000 2.204 18 E HA -0.203 4.182 4.350 0.059 0.000 0.195 18 E C 2.292 178.842 176.600 -0.084 0.000 0.990 18 E CA 0.967 57.352 56.400 -0.024 0.000 0.821 18 E CB -0.132 29.564 29.700 -0.007 0.000 0.750 18 E HN 0.300 nan 8.360 nan 0.000 0.477 19 V N 0.568 120.346 119.914 -0.227 0.000 2.626 19 V HA -0.163 3.993 4.120 0.059 0.000 0.252 19 V C 0.185 176.159 176.094 -0.200 0.000 1.067 19 V CA 1.054 63.167 62.300 -0.312 0.000 1.081 19 V CB -0.189 31.232 31.823 -0.670 0.000 0.686 19 V HN 0.100 nan 8.190 nan 0.000 0.468 20 Y N 0.910 121.159 120.300 -0.085 0.000 2.304 20 Y HA 0.460 5.044 4.550 0.058 0.000 0.327 20 Y C -1.590 174.284 175.900 -0.043 0.000 1.209 20 Y CA -3.602 54.453 58.100 -0.074 0.000 1.299 20 Y CB -0.525 37.911 38.460 -0.040 0.000 1.249 20 Y HN 0.139 nan 8.280 nan 0.000 0.519 21 P HA -0.026 nan 4.420 nan 0.000 0.269 21 P C 0.593 177.931 177.300 0.064 0.000 1.217 21 P CA 0.036 63.175 63.100 0.065 0.000 0.783 21 P CB 0.848 32.566 31.700 0.029 0.000 0.898 22 E N 2.190 122.414 120.200 0.041 0.000 2.070 22 E HA -0.258 4.128 4.350 0.059 0.000 0.197 22 E C 1.756 178.371 176.600 0.025 0.000 1.004 22 E CA 1.846 58.269 56.400 0.038 0.000 0.805 22 E CB -0.386 29.330 29.700 0.026 0.000 0.744 22 E HN 0.386 nan 8.360 nan 0.000 0.451 23 K N -0.541 119.862 120.400 0.005 0.000 2.026 23 K HA -0.139 4.217 4.320 0.059 0.000 0.208 23 K C 2.055 178.634 176.600 -0.034 0.000 1.048 23 K CA 1.431 57.713 56.287 -0.009 0.000 0.929 23 K CB -0.318 32.173 32.500 -0.016 0.000 0.713 23 K HN 0.173 nan 8.250 nan 0.000 0.439 24 A N 1.549 124.324 122.820 -0.075 0.000 1.933 24 A HA -0.183 4.173 4.320 0.059 0.000 0.218 24 A C 2.154 179.633 177.584 -0.175 0.000 1.175 24 A CA 1.564 53.485 52.037 -0.193 0.000 0.628 24 A CB -0.587 18.213 19.000 -0.333 0.000 0.814 24 A HN 0.437 nan 8.150 nan 0.000 0.444 25 R N 0.012 120.513 120.500 0.000 0.000 2.080 25 R HA -0.166 4.209 4.340 0.059 0.000 0.236 25 R C 2.053 178.410 176.300 0.094 0.000 1.137 25 R CA 2.004 58.190 56.100 0.143 0.000 0.943 25 R CB -0.280 30.129 30.300 0.182 0.000 0.846 25 R HN 0.499 nan 8.270 nan 0.000 0.431 26 K N -0.112 120.322 120.400 0.057 0.000 2.097 26 K HA -0.179 4.177 4.320 0.059 0.000 0.206 26 K C 1.764 178.400 176.600 0.061 0.000 1.049 26 K CA 1.786 58.106 56.287 0.055 0.000 0.933 26 K CB -0.167 32.355 32.500 0.037 0.000 0.717 26 K HN 0.293 nan 8.250 nan 0.000 0.442 27 D N 0.307 120.733 120.400 0.043 0.000 2.103 27 D HA -0.100 4.576 4.640 0.059 0.000 0.199 27 D C 1.952 178.350 176.300 0.163 0.000 0.978 27 D CA 0.884 54.931 54.000 0.080 0.000 0.829 27 D CB 0.308 41.117 40.800 0.015 0.000 0.981 27 D HN -0.079 nan 8.370 nan 0.000 0.464 28 R N 0.670 121.217 120.500 0.079 0.000 2.120 28 R HA -0.097 4.279 4.340 0.059 0.000 0.234 28 R C 2.050 178.487 176.300 0.229 0.000 1.123 28 R CA 0.578 56.761 56.100 0.137 0.000 0.975 28 R CB -1.431 28.910 30.300 0.069 0.000 0.866 28 R HN 0.474 nan 8.270 nan 0.000 0.446 29 N N 1.602 120.410 118.700 0.181 0.000 2.192 29 N HA -0.190 4.585 4.740 0.059 0.000 0.188 29 N C 0.954 176.530 175.510 0.110 0.000 1.013 29 N CA 1.248 54.389 53.050 0.150 0.000 0.863 29 N CB 0.105 38.660 38.487 0.113 0.000 0.990 29 N HN 0.259 nan 8.380 nan 0.000 0.430 30 K N -0.853 119.603 120.400 0.095 0.000 2.365 30 K HA -0.072 4.284 4.320 0.059 0.000 0.199 30 K C 0.548 177.045 176.600 -0.171 0.000 1.045 30 K CA 0.785 57.048 56.287 -0.040 0.000 0.962 30 K CB 0.001 32.450 32.500 -0.084 0.000 0.759 30 K HN 0.389 nan 8.250 nan 0.000 0.469 31 H N -0.531 118.559 119.070 0.033 0.000 2.542 31 H HA 0.284 4.876 4.556 0.061 0.000 0.283 31 H C -0.713 174.664 175.328 0.082 0.000 1.059 31 H CA -0.046 56.022 56.048 0.034 0.000 1.162 31 H CB 0.325 30.131 29.762 0.073 0.000 1.539 31 H HN -0.101 nan 8.280 nan 0.000 0.543 32 L N 0.582 121.901 121.223 0.160 0.000 2.410 32 L HA 0.798 5.173 4.340 0.059 0.000 0.270 32 L C -0.671 176.238 176.870 0.066 0.000 0.983 32 L CA -0.944 54.000 54.840 0.173 0.000 0.822 32 L CB 2.104 44.321 42.059 0.264 0.000 1.285 32 L HN 0.084 nan 8.230 nan 0.000 0.409 33 A N 2.469 125.303 122.820 0.024 0.000 2.610 33 A HA 0.818 5.174 4.320 0.059 0.000 0.291 33 A C -1.473 176.093 177.584 -0.030 0.000 1.086 33 A CA -0.537 51.492 52.037 -0.013 0.000 0.677 33 A CB 1.940 20.916 19.000 -0.040 0.000 1.278 33 A HN 0.286 nan 8.150 nan 0.000 0.414 34 V N 2.346 122.242 119.914 -0.030 0.000 2.370 34 V HA 0.267 4.423 4.120 0.059 0.000 0.279 34 V C 0.697 176.774 176.094 -0.029 0.000 1.029 34 V CA -0.764 61.515 62.300 -0.035 0.000 0.870 34 V CB 1.217 33.022 31.823 -0.030 0.000 0.984 34 V HN 0.880 nan 8.190 nan 0.000 0.451 35 N N 3.389 122.071 118.700 -0.031 0.000 2.454 35 N HA 0.014 4.790 4.740 0.059 0.000 0.254 35 N C -1.021 174.477 175.510 -0.019 0.000 1.228 35 N CA 0.062 53.099 53.050 -0.021 0.000 0.900 35 N CB 0.659 39.132 38.487 -0.024 0.000 1.089 35 N HN 0.755 nan 8.380 nan 0.000 0.449 36 D N 3.836 124.228 120.400 -0.013 0.000 2.476 36 D HA 0.273 4.949 4.640 0.059 0.000 0.251 36 D C -2.116 174.177 176.300 -0.010 0.000 1.291 36 D CA -1.923 52.069 54.000 -0.013 0.000 0.939 36 D CB 1.703 42.495 40.800 -0.012 0.000 1.221 36 D HN 0.313 nan 8.370 nan 0.000 0.567 37 P HA 0.030 nan 4.420 nan 0.000 0.234 37 P C 0.894 178.187 177.300 -0.012 0.000 1.167 37 P CA 0.402 63.495 63.100 -0.012 0.000 0.763 37 P CB 0.282 31.973 31.700 -0.016 0.000 0.835 38 A N -0.520 122.293 122.820 -0.011 0.000 2.016 38 A HA 0.044 4.400 4.320 0.059 0.000 0.217 38 A C 1.114 178.692 177.584 -0.010 0.000 1.162 38 A CA 0.394 52.424 52.037 -0.011 0.000 0.662 38 A CB -0.838 18.155 19.000 -0.011 0.000 0.812 38 A HN 0.046 nan 8.150 nan 0.000 0.450 39 V N 1.575 121.484 119.914 -0.008 0.000 2.585 39 V HA 0.122 4.278 4.120 0.059 0.000 0.296 39 V C 1.763 177.854 176.094 -0.005 0.000 1.035 39 V CA 1.050 63.346 62.300 -0.007 0.000 1.084 39 V CB 0.868 32.688 31.823 -0.005 0.000 0.953 39 V HN 0.682 nan 8.190 nan 0.000 0.483 40 T N 1.172 115.722 114.554 -0.006 0.000 3.034 40 T HA 0.109 4.495 4.350 0.059 0.000 0.248 40 T C 0.660 175.359 174.700 -0.002 0.000 1.040 40 T CA 0.042 62.137 62.100 -0.007 0.000 1.107 40 T CB 0.129 68.990 68.868 -0.012 0.000 0.932 40 T HN 0.594 nan 8.240 nan 0.000 0.474 41 Q N 2.572 122.371 119.800 -0.001 0.000 2.503 41 Q HA 0.346 4.722 4.340 0.059 0.000 0.227 41 Q C 1.031 177.033 176.000 0.003 0.000 1.109 41 Q CA -0.247 55.558 55.803 0.003 0.000 0.922 41 Q CB 1.314 30.052 28.738 -0.000 0.000 1.249 41 Q HN 0.611 nan 8.270 nan 0.000 0.530 42 S N 2.122 117.832 115.700 0.016 0.000 2.469 42 S HA -0.178 4.328 4.470 0.059 0.000 0.238 42 S C 1.345 175.931 174.600 -0.024 0.000 0.998 42 S CA 0.837 59.045 58.200 0.014 0.000 0.957 42 S CB 0.042 63.284 63.200 0.071 0.000 0.764 42 S HN 0.479 nan 8.310 nan 0.000 0.514 43 K N 1.260 121.649 120.400 -0.019 0.000 2.280 43 K HA 0.002 4.358 4.320 0.059 0.000 0.202 43 K C 1.868 178.440 176.600 -0.045 0.000 1.047 43 K CA 1.050 57.313 56.287 -0.041 0.000 0.942 43 K CB -0.119 32.368 32.500 -0.021 0.000 0.739 43 K HN 0.492 nan 8.250 nan 0.000 0.457 44 K N -0.370 120.011 120.400 -0.031 0.000 2.442 44 K HA -0.063 4.293 4.320 0.059 0.000 0.198 44 K C 1.449 178.026 176.600 -0.038 0.000 1.042 44 K CA 0.706 56.976 56.287 -0.029 0.000 0.958 44 K CB 0.139 32.628 32.500 -0.018 0.000 0.766 44 K HN 0.213 nan 8.250 nan 0.000 0.474 45 C N -0.571 118.698 119.300 -0.053 0.000 3.276 45 C HA 0.416 4.912 4.460 0.059 0.000 0.512 45 C C 0.627 175.556 174.990 -0.101 0.000 1.376 45 C CA -0.651 58.331 59.018 -0.060 0.000 2.319 45 C CB 0.546 28.257 27.740 -0.047 0.000 3.330 45 C HN 0.315 nan 8.230 nan 0.000 0.596 46 I N 0.141 120.618 120.570 -0.154 0.000 2.827 46 I HA 0.587 4.792 4.170 0.059 0.000 0.298 46 I C -1.896 174.041 176.117 -0.300 0.000 1.235 46 I CA -0.676 60.471 61.300 -0.255 0.000 1.021 46 I CB 1.846 39.628 38.000 -0.364 0.000 1.259 46 I HN -0.030 nan 8.210 nan 0.000 0.427 47 I N 4.718 125.056 120.570 -0.386 0.000 2.750 47 I HA 0.660 4.865 4.170 0.059 0.000 0.308 47 I C -0.424 175.458 176.117 -0.391 0.000 1.016 47 I CA 0.219 61.298 61.300 -0.368 0.000 1.098 47 I CB 2.096 39.877 38.000 -0.364 0.000 1.279 47 I HN 0.690 nan 8.210 nan 0.000 0.454 48 S N 3.251 118.869 115.700 -0.135 0.000 2.656 48 S HA 0.415 4.921 4.470 0.059 0.000 0.273 48 S C -0.234 174.429 174.600 0.104 0.000 1.168 48 S CA -0.459 57.791 58.200 0.085 0.000 0.817 48 S CB 1.141 64.450 63.200 0.181 0.000 1.146 48 S HN 0.875 nan 8.310 nan 0.000 0.475 49 N N 0.378 119.158 118.700 0.134 0.000 2.740 49 N HA -0.142 4.633 4.740 0.059 0.000 0.248 49 N C -1.001 174.524 175.510 0.025 0.000 1.062 49 N CA 0.567 53.616 53.050 -0.002 0.000 0.704 49 N CB -0.635 37.648 38.487 -0.340 0.000 0.968 49 N HN 0.546 nan 8.380 nan 0.000 0.547 50 K N 1.206 121.678 120.400 0.121 0.000 2.238 50 K HA 0.297 4.653 4.320 0.059 0.000 0.239 50 K C 0.062 176.702 176.600 0.067 0.000 0.987 50 K CA -0.640 55.711 56.287 0.106 0.000 0.857 50 K CB 1.017 33.633 32.500 0.193 0.000 1.154 50 K HN 0.300 nan 8.250 nan 0.000 0.439 51 K N 0.176 120.600 120.400 0.040 0.000 2.469 51 K HA 0.113 4.469 4.320 0.059 0.000 0.274 51 K C -0.280 176.312 176.600 -0.013 0.000 0.983 51 K CA 0.112 56.410 56.287 0.019 0.000 0.974 51 K CB 0.212 32.721 32.500 0.014 0.000 0.913 51 K HN 0.264 nan 8.250 nan 0.000 0.493 52 S N 2.388 118.081 115.700 -0.011 0.000 2.565 52 S HA 0.027 4.532 4.470 0.059 0.000 0.276 52 S C -0.164 174.405 174.600 -0.051 0.000 1.326 52 S CA -0.816 57.361 58.200 -0.039 0.000 1.045 52 S CB 0.877 64.075 63.200 -0.003 0.000 0.918 52 S HN 0.485 nan 8.310 nan 0.000 0.505 53 Q N 2.395 122.142 119.800 -0.087 0.000 2.332 53 Q HA 0.238 4.614 4.340 0.059 0.000 0.263 53 Q C -2.216 173.745 176.000 -0.065 0.000 0.979 53 Q CA -1.661 54.087 55.803 -0.092 0.000 0.885 53 Q CB -0.202 28.444 28.738 -0.154 0.000 1.218 53 Q HN 0.372 nan 8.270 nan 0.000 0.405 54 P HA 0.104 nan 4.420 nan 0.000 0.271 54 P C 0.587 177.866 177.300 -0.034 0.000 1.216 54 P CA 0.371 63.453 63.100 -0.032 0.000 0.776 54 P CB 0.540 32.225 31.700 -0.026 0.000 0.881 55 G N 1.600 110.388 108.800 -0.019 0.000 2.179 55 G HA2 -0.257 3.739 3.960 0.059 0.000 0.260 55 G HA3 -0.257 3.739 3.960 0.059 0.000 0.260 55 G C 0.506 175.403 174.900 -0.004 0.000 0.977 55 G CA 0.144 45.237 45.100 -0.012 0.000 0.641 55 G HN 0.505 nan 8.290 nan 0.000 0.533 56 L N -0.404 120.815 121.223 -0.008 0.000 2.640 56 L HA 0.499 4.875 4.340 0.059 0.000 0.230 56 L C 1.559 178.456 176.870 0.045 0.000 1.123 56 L CA 0.389 55.238 54.840 0.016 0.000 0.900 56 L CB 0.146 42.185 42.059 -0.033 0.000 1.146 56 L HN 0.393 nan 8.230 nan 0.000 0.484 57 M N 1.165 120.787 119.600 0.036 0.000 2.347 57 M HA -0.179 4.336 4.480 0.059 0.000 0.198 57 M C 0.483 176.820 176.300 0.061 0.000 0.549 57 M CA 0.242 55.572 55.300 0.049 0.000 0.481 57 M CB -0.842 31.792 32.600 0.057 0.000 1.393 57 M HN 0.333 nan 8.290 nan 0.000 0.905 58 T N -0.274 114.314 114.554 0.057 0.000 2.908 58 T HA 0.179 4.565 4.350 0.059 0.000 0.325 58 T C 1.078 175.844 174.700 0.110 0.000 1.092 58 T CA 0.457 62.606 62.100 0.082 0.000 1.125 58 T CB 0.415 69.329 68.868 0.076 0.000 1.016 58 T HN 0.463 nan 8.240 nan 0.000 0.550 59 I N 2.117 122.788 120.570 0.167 0.000 3.603 59 I HA 0.154 4.359 4.170 0.059 0.000 0.297 59 I C 1.638 177.873 176.117 0.198 0.000 1.269 59 I CA 0.002 61.425 61.300 0.204 0.000 1.361 59 I CB -0.016 38.181 38.000 0.328 0.000 1.063 59 I HN 0.463 nan 8.210 nan 0.000 0.448 60 R N 1.045 121.664 120.500 0.198 0.000 2.694 60 R HA 0.263 4.638 4.340 0.059 0.000 0.268 60 R C 0.622 177.001 176.300 0.132 0.000 1.061 60 R CA 0.242 56.464 56.100 0.203 0.000 1.133 60 R CB 0.458 30.871 30.300 0.189 0.000 1.020 60 R HN 0.163 nan 8.270 nan 0.000 0.475 61 G N 0.214 109.083 108.800 0.117 0.000 2.736 61 G HA2 0.420 4.416 3.960 0.059 0.000 0.229 61 G HA3 0.420 4.416 3.960 0.059 0.000 0.229 61 G C -0.477 174.438 174.900 0.026 0.000 1.380 61 G CA -0.465 44.673 45.100 0.063 0.000 1.040 61 G HN 0.813 nan 8.290 nan 0.000 0.568 62 C N -3.319 115.987 119.300 0.009 0.000 2.871 62 C HA 0.833 5.329 4.460 0.059 0.000 0.351 62 C C 1.988 176.942 174.990 -0.060 0.000 1.338 62 C CA 0.152 59.164 59.018 -0.011 0.000 1.686 62 C CB 1.264 29.017 27.740 0.022 0.000 2.135 62 C HN 1.036 nan 8.230 nan 0.000 0.476 63 A N -0.508 122.267 122.820 -0.075 0.000 2.015 63 A HA -0.064 4.291 4.320 0.059 0.000 0.219 63 A C 1.854 179.403 177.584 -0.059 0.000 1.163 63 A CA 1.824 53.792 52.037 -0.114 0.000 0.646 63 A CB -1.040 17.879 19.000 -0.136 0.000 0.806 63 A HN 1.222 nan 8.150 nan 0.000 0.448 64 Y N 0.649 120.875 120.300 -0.125 0.000 2.200 64 Y HA -0.047 4.525 4.550 0.038 0.000 0.290 64 Y C 2.500 178.359 175.900 -0.069 0.000 1.137 64 Y CA 1.123 59.167 58.100 -0.093 0.000 1.163 64 Y CB -0.504 37.905 38.460 -0.086 0.000 0.988 64 Y HN 0.291 nan 8.280 nan 0.000 0.518 65 A N 0.514 123.350 122.820 0.027 0.000 1.883 65 A HA -0.122 4.233 4.320 0.059 0.000 0.217 65 A C 2.481 179.961 177.584 -0.174 0.000 1.186 65 A CA 1.826 53.815 52.037 -0.081 0.000 0.624 65 A CB -1.758 17.248 19.000 0.011 0.000 0.822 65 A HN 0.614 nan 8.150 nan 0.000 0.444 66 G N -1.276 107.409 108.800 -0.192 0.000 2.422 66 G HA2 -0.134 3.862 3.960 0.059 0.000 0.218 66 G HA3 -0.134 3.862 3.960 0.059 0.000 0.218 66 G C 1.893 176.755 174.900 -0.062 0.000 1.146 66 G CA 1.606 46.585 45.100 -0.202 0.000 0.769 66 G HN 0.586 nan 8.290 nan 0.000 0.547 67 S N -0.569 115.070 115.700 -0.103 0.000 2.339 67 S HA 0.040 4.546 4.470 0.059 0.000 0.213 67 S C 2.267 176.839 174.600 -0.047 0.000 1.033 67 S CA 1.344 59.543 58.200 -0.002 0.000 0.950 67 S CB -0.253 62.949 63.200 0.003 0.000 0.893 67 S HN 0.190 nan 8.310 nan 0.000 0.492 68 K N 0.909 121.123 120.400 -0.310 0.000 2.001 68 K HA -0.013 4.342 4.320 0.059 0.000 0.208 68 K C 2.135 178.550 176.600 -0.309 0.000 1.048 68 K CA 1.833 57.880 56.287 -0.399 0.000 0.932 68 K CB -1.314 30.677 32.500 -0.848 0.000 0.715 68 K HN 0.439 nan 8.250 nan 0.000 0.437 69 G N 0.433 109.027 108.800 -0.343 0.000 2.408 69 G HA2 -0.118 3.877 3.960 0.059 0.000 0.217 69 G HA3 -0.118 3.877 3.960 0.059 0.000 0.217 69 G C 1.558 176.354 174.900 -0.175 0.000 1.150 69 G CA 0.901 45.884 45.100 -0.195 0.000 0.776 69 G HN 0.226 nan 8.290 nan 0.000 0.542 70 V N -0.379 119.411 119.914 -0.206 0.000 2.484 70 V HA 0.030 4.186 4.120 0.059 0.000 0.236 70 V C 2.738 178.613 176.094 -0.364 0.000 1.062 70 V CA 0.889 62.992 62.300 -0.329 0.000 1.081 70 V CB 0.108 31.760 31.823 -0.285 0.000 0.751 70 V HN 0.177 nan 8.190 nan 0.000 0.484 71 V N -1.557 118.231 119.914 -0.209 0.000 2.331 71 V HA -0.117 4.038 4.120 0.059 0.000 0.242 71 V C 1.984 177.931 176.094 -0.245 0.000 1.034 71 V CA 1.812 64.015 62.300 -0.162 0.000 1.027 71 V CB -0.513 31.217 31.823 -0.155 0.000 0.667 71 V HN 0.610 nan 8.190 nan 0.000 0.457 72 W N 0.587 121.756 121.300 -0.220 0.000 2.481 72 W HA 0.205 4.896 4.660 0.052 0.000 0.293 72 W C 2.553 178.660 176.519 -0.687 0.000 1.201 72 W CA 1.033 58.148 57.345 -0.383 0.000 1.328 72 W CB -0.958 28.258 29.460 -0.406 0.000 1.112 72 W HN 0.268 nan 8.180 nan 0.000 0.546 73 G N 1.160 109.750 108.800 -0.350 0.000 2.503 73 G HA2 -0.270 3.726 3.960 0.059 0.000 0.221 73 G HA3 -0.270 3.726 3.960 0.059 0.000 0.221 73 G C -0.922 173.898 174.900 -0.133 0.000 1.131 73 G CA 1.211 46.119 45.100 -0.320 0.000 0.756 73 G HN 0.163 nan 8.290 nan 0.000 0.572 74 P HA 0.059 nan 4.420 nan 0.000 0.223 74 P C 0.625 177.931 177.300 0.010 0.000 1.151 74 P CA 0.348 63.448 63.100 0.001 0.000 0.787 74 P CB 0.086 31.825 31.700 0.065 0.000 0.788 75 I N 1.332 121.923 120.570 0.035 0.000 2.581 75 I HA -0.062 4.144 4.170 0.059 0.000 0.285 75 I C 1.831 178.054 176.117 0.176 0.000 1.129 75 I CA 0.264 61.619 61.300 0.091 0.000 1.397 75 I CB 0.578 38.650 38.000 0.119 0.000 1.399 75 I HN 0.040 nan 8.210 nan 0.000 0.537 76 K N 4.373 124.808 120.400 0.059 0.000 2.186 76 K HA -0.068 4.288 4.320 0.059 0.000 0.202 76 K C 0.668 177.291 176.600 0.039 0.000 1.052 76 K CA 0.825 57.086 56.287 -0.043 0.000 0.965 76 K CB 0.067 32.515 32.500 -0.086 0.000 0.746 76 K HN 0.647 nan 8.250 nan 0.000 0.457 77 D N 0.546 121.009 120.400 0.105 0.000 2.340 77 D HA 0.093 4.769 4.640 0.059 0.000 0.217 77 D C 0.390 176.817 176.300 0.211 0.000 1.081 77 D CA -0.041 54.069 54.000 0.184 0.000 0.842 77 D CB 0.029 40.900 40.800 0.118 0.000 0.934 77 D HN 0.199 nan 8.370 nan 0.000 0.511 78 M N 0.234 119.885 119.600 0.085 0.000 2.598 78 M HA 0.430 4.946 4.480 0.059 0.000 0.317 78 M C -0.283 175.702 176.300 -0.526 0.000 1.201 78 M CA -0.880 54.301 55.300 -0.198 0.000 0.971 78 M CB 2.672 35.163 32.600 -0.182 0.000 1.657 78 M HN -0.258 nan 8.290 nan 0.000 0.470 79 I N 2.092 122.176 120.570 -0.811 0.000 2.321 79 I HA 0.231 4.436 4.170 0.059 0.000 0.291 79 I C -0.604 174.946 176.117 -0.945 0.000 0.998 79 I CA -0.623 60.038 61.300 -1.066 0.000 1.227 79 I CB 0.652 37.807 38.000 -1.408 0.000 1.368 79 I HN 0.498 nan 8.210 nan 0.000 0.466 80 H N 7.021 125.900 119.070 -0.318 0.000 2.541 80 H HA 0.393 4.986 4.556 0.062 0.000 0.316 80 H C -0.346 174.899 175.328 -0.138 0.000 1.043 80 H CA -0.720 55.210 56.048 -0.197 0.000 1.232 80 H CB 1.657 31.380 29.762 -0.066 0.000 1.406 80 H HN 0.273 nan 8.280 nan 0.000 0.469 81 I N 2.478 122.992 120.570 -0.093 0.000 2.325 81 I HA 0.033 4.239 4.170 0.059 0.000 0.291 81 I C 0.725 176.881 176.117 0.064 0.000 1.019 81 I CA -0.297 60.991 61.300 -0.020 0.000 1.302 81 I CB 0.782 38.713 38.000 -0.116 0.000 1.401 81 I HN 0.348 nan 8.210 nan 0.000 0.485 82 S N 5.921 121.702 115.700 0.135 0.000 2.416 82 S HA 0.105 4.611 4.470 0.059 0.000 0.302 82 S C -0.076 174.581 174.600 0.096 0.000 1.120 82 S CA -0.153 58.150 58.200 0.171 0.000 1.067 82 S CB -0.510 62.806 63.200 0.193 0.000 1.057 82 S HN 0.427 nan 8.310 nan 0.000 0.518 83 H N 2.359 121.382 119.070 -0.077 0.000 2.597 83 H HA 0.642 5.232 4.556 0.058 0.000 0.303 83 H C 0.489 175.557 175.328 -0.433 0.000 1.057 83 H CA 0.931 56.870 56.048 -0.182 0.000 1.261 83 H CB 0.037 29.722 29.762 -0.129 0.000 1.397 83 H HN 0.812 nan 8.280 nan 0.000 0.461 84 G N 4.236 112.489 108.800 -0.913 0.000 2.278 84 G HA2 -0.061 3.935 3.960 0.059 0.000 0.265 84 G HA3 -0.061 3.935 3.960 0.059 0.000 0.265 84 G C -2.937 171.630 174.900 -0.555 0.000 1.329 84 G CA -0.867 43.488 45.100 -1.242 0.000 1.017 84 G HN 0.505 nan 8.290 nan 0.000 0.472 85 P HA 0.353 nan 4.420 nan 0.000 0.274 85 P C 1.102 178.327 177.300 -0.125 0.000 1.260 85 P CA -0.130 62.907 63.100 -0.105 0.000 0.793 85 P CB 1.091 32.751 31.700 -0.067 0.000 1.048 86 V N 0.989 120.855 119.914 -0.080 0.000 2.970 86 V HA -0.071 4.084 4.120 0.059 0.000 0.260 86 V C 1.978 177.948 176.094 -0.206 0.000 1.100 86 V CA 2.510 64.746 62.300 -0.107 0.000 1.122 86 V CB -1.404 30.374 31.823 -0.075 0.000 0.721 86 V HN 0.734 nan 8.190 nan 0.000 0.483 87 G N -0.771 107.899 108.800 -0.216 0.000 2.404 87 G HA2 -0.247 3.749 3.960 0.059 0.000 0.215 87 G HA3 -0.247 3.749 3.960 0.059 0.000 0.215 87 G C 1.703 176.292 174.900 -0.518 0.000 1.174 87 G CA 1.252 46.110 45.100 -0.403 0.000 0.780 87 G HN 0.598 nan 8.290 nan 0.000 0.537 88 C N 1.020 120.154 119.300 -0.277 0.000 2.429 88 C HA 0.106 4.602 4.460 0.059 0.000 0.277 88 C C 3.199 178.134 174.990 -0.093 0.000 1.262 88 C CA 0.469 59.340 59.018 -0.244 0.000 1.733 88 C CB -1.262 26.029 27.740 -0.748 0.000 2.010 88 C HN 0.457 nan 8.230 nan 0.000 0.483 89 G N -0.271 108.474 108.800 -0.092 0.000 2.422 89 G HA2 -0.210 3.785 3.960 0.059 0.000 0.218 89 G HA3 -0.210 3.785 3.960 0.059 0.000 0.218 89 G C 1.602 176.478 174.900 -0.041 0.000 1.140 89 G CA 1.032 46.159 45.100 0.044 0.000 0.775 89 G HN 0.567 nan 8.290 nan 0.000 0.545 90 Q N -0.309 119.360 119.800 -0.218 0.000 2.049 90 Q HA -0.052 4.324 4.340 0.059 0.000 0.198 90 Q C 2.215 178.116 176.000 -0.164 0.000 0.971 90 Q CA 1.255 56.910 55.803 -0.246 0.000 0.833 90 Q CB -0.403 28.098 28.738 -0.394 0.000 0.896 90 Q HN 0.549 nan 8.270 nan 0.000 0.434 91 Y N 0.025 120.349 120.300 0.040 0.000 2.274 91 Y HA -0.091 4.479 4.550 0.034 0.000 0.290 91 Y C 2.430 178.372 175.900 0.070 0.000 1.145 91 Y CA 1.255 59.384 58.100 0.047 0.000 1.203 91 Y CB -0.835 37.647 38.460 0.037 0.000 0.984 91 Y HN 0.287 nan 8.280 nan 0.000 0.533 92 S N -0.076 115.743 115.700 0.198 0.000 2.593 92 S HA 0.045 4.550 4.470 0.059 0.000 0.217 92 S C 0.897 175.567 174.600 0.116 0.000 0.966 92 S CA -0.559 57.742 58.200 0.168 0.000 0.914 92 S CB -0.322 63.006 63.200 0.214 0.000 0.776 92 S HN 0.294 nan 8.310 nan 0.000 0.523 93 R N 1.575 122.130 120.500 0.092 0.000 2.351 93 R HA 0.400 4.776 4.340 0.059 0.000 0.318 93 R C 0.726 177.079 176.300 0.088 0.000 1.055 93 R CA 0.711 56.856 56.100 0.074 0.000 0.968 93 R CB -0.327 29.996 30.300 0.038 0.000 0.974 93 R HN 0.469 nan 8.270 nan 0.000 0.439 94 A N 3.141 126.021 122.820 0.100 0.000 2.826 94 A HA -0.209 4.147 4.320 0.059 0.000 0.274 94 A C 1.203 178.863 177.584 0.126 0.000 1.443 94 A CA 1.195 53.304 52.037 0.120 0.000 0.833 94 A CB -2.075 16.994 19.000 0.116 0.000 1.023 94 A HN 0.991 nan 8.150 nan 0.000 0.600 95 G N -1.082 107.787 108.800 0.115 0.000 2.430 95 G HA2 0.186 4.182 3.960 0.059 0.000 0.216 95 G HA3 0.186 4.182 3.960 0.059 0.000 0.216 95 G C 0.715 175.680 174.900 0.108 0.000 1.146 95 G CA 0.881 46.051 45.100 0.118 0.000 0.793 95 G HN 0.835 nan 8.290 nan 0.000 0.537 96 R N 0.341 120.893 120.500 0.086 0.000 2.393 96 R HA 0.418 4.794 4.340 0.059 0.000 0.310 96 R C -0.107 176.245 176.300 0.087 0.000 0.968 96 R CA -0.687 55.441 56.100 0.047 0.000 0.867 96 R CB 0.708 31.011 30.300 0.005 0.000 1.124 96 R HN 0.004 nan 8.270 nan 0.000 0.450 97 R N 3.325 123.853 120.500 0.045 0.000 4.609 97 R HA 0.072 4.448 4.340 0.059 0.000 0.235 97 R C -0.347 175.960 176.300 0.011 0.000 1.836 97 R CA -0.118 56.031 56.100 0.082 0.000 1.564 97 R CB -0.399 29.868 30.300 -0.055 0.000 1.382 97 R HN 0.592 nan 8.270 nan 0.000 0.776 98 N N 0.987 119.765 118.700 0.130 0.000 2.605 98 N HA -0.006 4.770 4.740 0.059 0.000 0.258 98 N C -0.726 174.960 175.510 0.293 0.000 1.156 98 N CA -0.222 52.900 53.050 0.119 0.000 1.008 98 N CB 0.416 38.965 38.487 0.103 0.000 1.354 98 N HN 0.030 nan 8.380 nan 0.000 0.509 99 Y N 2.172 122.445 120.300 -0.045 0.000 2.379 99 Y HA 0.131 4.714 4.550 0.055 0.000 0.337 99 Y C 0.339 176.266 175.900 0.045 0.000 1.238 99 Y CA -0.847 57.224 58.100 -0.048 0.000 1.405 99 Y CB 0.208 38.517 38.460 -0.251 0.000 1.310 99 Y HN 0.494 nan 8.280 nan 0.000 0.569 100 Y N -0.273 120.154 120.300 0.211 0.000 2.638 100 Y HA 0.659 5.241 4.550 0.055 0.000 0.335 100 Y C -1.831 174.290 175.900 0.368 0.000 1.155 100 Y CA -1.982 56.308 58.100 0.318 0.000 1.046 100 Y CB 0.753 39.317 38.460 0.174 0.000 1.303 100 Y HN 0.202 nan 8.280 nan 0.000 0.460 101 I N 2.500 123.297 120.570 0.378 0.000 2.339 101 I HA 0.812 5.018 4.170 0.059 0.000 0.290 101 I C 0.393 176.628 176.117 0.197 0.000 0.994 101 I CA -0.266 61.110 61.300 0.127 0.000 1.191 101 I CB 0.549 38.582 38.000 0.056 0.000 1.343 101 I HN 0.992 nan 8.210 nan 0.000 0.458 102 G N 4.165 113.030 108.800 0.109 0.000 2.441 102 G HA2 0.381 4.377 3.960 0.059 0.000 0.294 102 G HA3 0.381 4.377 3.960 0.059 0.000 0.294 102 G C -1.458 173.483 174.900 0.069 0.000 1.393 102 G CA -0.469 44.716 45.100 0.141 0.000 0.796 102 G HN 0.304 nan 8.290 nan 0.000 0.494 103 T N 1.805 116.378 114.554 0.032 0.000 2.929 103 T HA 0.506 4.892 4.350 0.059 0.000 0.331 103 T C 0.175 174.862 174.700 -0.022 0.000 1.120 103 T CA -0.125 61.979 62.100 0.007 0.000 0.973 103 T CB 0.670 69.540 68.868 0.002 0.000 1.036 103 T HN 0.533 nan 8.240 nan 0.000 0.502 104 T N 2.555 117.127 114.554 0.030 0.000 2.870 104 T HA 0.427 4.813 4.350 0.059 0.000 0.300 104 T C 1.516 176.246 174.700 0.050 0.000 0.989 104 T CA 0.736 62.853 62.100 0.030 0.000 1.139 104 T CB 0.628 69.575 68.868 0.133 0.000 0.920 104 T HN 0.908 nan 8.240 nan 0.000 0.537 105 G N 1.957 110.794 108.800 0.062 0.000 2.176 105 G HA2 -0.266 3.730 3.960 0.059 0.000 0.253 105 G HA3 -0.266 3.730 3.960 0.059 0.000 0.253 105 G C 0.595 175.743 174.900 0.413 0.000 0.979 105 G CA 0.306 45.613 45.100 0.344 0.000 0.641 105 G HN 0.630 nan 8.290 nan 0.000 0.530 106 V N 0.699 120.689 119.914 0.126 0.000 3.097 106 V HA 0.212 4.368 4.120 0.059 0.000 0.223 106 V C 1.903 178.043 176.094 0.077 0.000 1.199 106 V CA 1.486 63.877 62.300 0.151 0.000 1.260 106 V CB 0.089 31.959 31.823 0.078 0.000 1.155 106 V HN 0.540 nan 8.190 nan 0.000 0.509 107 N N 0.850 119.451 118.700 -0.165 0.000 2.181 107 N HA 0.313 5.089 4.740 0.059 0.000 0.207 107 N C -0.067 175.120 175.510 -0.537 0.000 1.182 107 N CA 0.724 53.675 53.050 -0.164 0.000 0.893 107 N CB 1.601 40.077 38.487 -0.017 0.000 1.032 107 N HN 0.450 nan 8.380 nan 0.000 0.513 108 A N -0.038 122.197 122.820 -0.975 0.000 2.498 108 A HA 0.720 5.075 4.320 0.059 0.000 0.298 108 A C -1.462 175.471 177.584 -1.085 0.000 1.075 108 A CA -0.600 50.942 52.037 -0.825 0.000 0.714 108 A CB 0.689 19.587 19.000 -0.169 0.000 1.299 108 A HN 0.099 nan 8.150 nan 0.000 0.407 109 F N 1.275 121.199 119.950 -0.043 0.000 2.901 109 F HA 0.174 4.734 4.527 0.056 0.000 0.329 109 F C 1.270 177.079 175.800 0.015 0.000 1.185 109 F CA -0.081 57.941 58.000 0.038 0.000 1.114 109 F CB 0.467 39.494 39.000 0.045 0.000 1.199 109 F HN 0.322 nan 8.300 nan 0.000 0.513 110 V N 0.114 119.956 119.914 -0.120 0.000 2.358 110 V HA -0.229 3.927 4.120 0.059 0.000 0.246 110 V C 2.268 178.401 176.094 0.065 0.000 1.047 110 V CA 2.641 64.871 62.300 -0.116 0.000 1.035 110 V CB -0.824 30.644 31.823 -0.591 0.000 0.658 110 V HN 0.561 nan 8.190 nan 0.000 0.452 111 T N -2.943 111.685 114.554 0.124 0.000 3.144 111 T HA 0.312 4.698 4.350 0.059 0.000 0.249 111 T C 0.452 175.205 174.700 0.087 0.000 1.089 111 T CA 0.038 62.223 62.100 0.143 0.000 0.989 111 T CB -0.255 68.726 68.868 0.189 0.000 0.992 111 T HN 0.263 nan 8.240 nan 0.000 0.540 112 M N 2.338 121.981 119.600 0.072 0.000 2.288 112 M HA 0.395 4.910 4.480 0.059 0.000 0.334 112 M C 0.020 176.267 176.300 -0.089 0.000 1.150 112 M CA -0.726 54.528 55.300 -0.077 0.000 1.118 112 M CB 0.714 33.181 32.600 -0.222 0.000 1.501 112 M HN -0.033 nan 8.290 nan 0.000 0.462 113 N N 1.998 120.570 118.700 -0.213 0.000 2.558 113 N HA 0.365 5.141 4.740 0.059 0.000 0.242 113 N C -2.041 173.327 175.510 -0.237 0.000 0.979 113 N CA -0.240 52.742 53.050 -0.114 0.000 0.931 113 N CB 0.292 38.741 38.487 -0.063 0.000 1.122 113 N HN 0.369 nan 8.380 nan 0.000 0.508 114 F N 1.312 121.238 119.950 -0.040 0.000 2.408 114 F HA 0.492 5.053 4.527 0.057 0.000 0.344 114 F C 1.223 177.009 175.800 -0.023 0.000 1.112 114 F CA -0.342 57.620 58.000 -0.064 0.000 1.096 114 F CB 1.929 40.843 39.000 -0.143 0.000 1.129 114 F HN 0.211 nan 8.300 nan 0.000 0.486 115 T N -0.003 114.641 114.554 0.150 0.000 2.894 115 T HA 0.302 4.687 4.350 0.059 0.000 0.309 115 T C 0.384 175.164 174.700 0.134 0.000 1.208 115 T CA -0.375 61.792 62.100 0.112 0.000 1.016 115 T CB 1.284 70.181 68.868 0.048 0.000 1.192 115 T HN 0.576 nan 8.240 nan 0.000 0.491 116 S N 1.858 117.666 115.700 0.180 0.000 2.593 116 S HA 0.147 4.652 4.470 0.059 0.000 0.217 116 S C 0.593 175.353 174.600 0.267 0.000 0.966 116 S CA 0.718 59.079 58.200 0.268 0.000 0.914 116 S CB -0.465 63.045 63.200 0.517 0.000 0.776 116 S HN 0.937 nan 8.310 nan 0.000 0.523 117 D N 0.956 121.454 120.400 0.164 0.000 2.810 117 D HA -0.200 4.476 4.640 0.059 0.000 0.224 117 D C -1.049 175.382 176.300 0.219 0.000 1.222 117 D CA 0.294 54.369 54.000 0.125 0.000 0.698 117 D CB -1.921 38.925 40.800 0.077 0.000 0.961 117 D HN 0.289 nan 8.370 nan 0.000 0.403 118 F N 1.067 120.997 119.950 -0.034 0.000 2.572 118 F HA 0.177 4.743 4.527 0.064 0.000 0.370 118 F C 1.562 177.343 175.800 -0.031 0.000 1.103 118 F CA 0.116 58.093 58.000 -0.040 0.000 1.286 118 F CB 0.525 39.477 39.000 -0.080 0.000 1.105 118 F HN 0.141 nan 8.300 nan 0.000 0.583 119 Q N 1.839 121.682 119.800 0.071 0.000 2.286 119 Q HA 0.163 4.539 4.340 0.059 0.000 0.250 119 Q C 1.306 177.300 176.000 -0.011 0.000 1.021 119 Q CA -0.614 55.203 55.803 0.024 0.000 0.930 119 Q CB 0.637 29.377 28.738 0.003 0.000 1.266 119 Q HN 0.724 nan 8.270 nan 0.000 0.491 120 E N 0.978 121.173 120.200 -0.009 0.000 2.097 120 E HA -0.251 4.135 4.350 0.059 0.000 0.196 120 E C 1.520 178.085 176.600 -0.058 0.000 1.000 120 E CA 2.033 58.416 56.400 -0.028 0.000 0.804 120 E CB 0.144 29.832 29.700 -0.019 0.000 0.740 120 E HN 0.540 nan 8.360 nan 0.000 0.454 121 K N 0.042 120.429 120.400 -0.022 0.000 2.147 121 K HA -0.171 4.185 4.320 0.059 0.000 0.205 121 K C 1.367 177.947 176.600 -0.032 0.000 1.049 121 K CA 1.741 58.055 56.287 0.045 0.000 0.936 121 K CB -0.019 32.550 32.500 0.115 0.000 0.722 121 K HN 0.086 nan 8.250 nan 0.000 0.446 122 D N 1.254 121.545 120.400 -0.182 0.000 2.183 122 D HA -0.063 4.613 4.640 0.059 0.000 0.203 122 D C 2.063 178.166 176.300 -0.329 0.000 0.969 122 D CA 0.740 54.488 54.000 -0.419 0.000 0.842 122 D CB 0.032 40.243 40.800 -0.981 0.000 0.957 122 D HN 0.204 nan 8.370 nan 0.000 0.484 123 I N 0.989 121.460 120.570 -0.164 0.000 2.202 123 I HA -0.168 4.038 4.170 0.059 0.000 0.242 123 I C 2.531 178.554 176.117 -0.156 0.000 1.091 123 I CA 0.710 61.974 61.300 -0.060 0.000 1.368 123 I CB -0.855 37.135 38.000 -0.015 0.000 1.058 123 I HN -0.101 nan 8.210 nan 0.000 0.410 124 V N 0.104 119.849 119.914 -0.282 0.000 2.379 124 V HA -0.209 3.947 4.120 0.059 0.000 0.245 124 V C 1.927 177.587 176.094 -0.724 0.000 1.044 124 V CA 1.736 63.692 62.300 -0.575 0.000 1.036 124 V CB -0.564 30.763 31.823 -0.827 0.000 0.664 124 V HN 0.202 nan 8.190 nan 0.000 0.453 125 F N -0.218 119.695 119.950 -0.061 0.000 2.706 125 F HA 0.612 5.175 4.527 0.060 0.000 0.308 125 F C 1.159 176.923 175.800 -0.060 0.000 1.095 125 F CA 0.263 58.230 58.000 -0.055 0.000 1.244 125 F CB 0.194 39.159 39.000 -0.057 0.000 1.063 125 F HN 0.236 nan 8.300 nan 0.000 0.582 126 G N -0.018 108.789 108.800 0.011 0.000 2.629 126 G HA2 0.185 4.180 3.960 0.059 0.000 0.686 126 G HA3 0.185 4.180 3.960 0.059 0.000 0.686 126 G C 0.445 175.296 174.900 -0.081 0.000 1.232 126 G CA -0.596 44.503 45.100 -0.002 0.000 0.803 126 G HN 0.480 nan 8.290 nan 0.000 0.638 127 G N -0.858 107.914 108.800 -0.047 0.000 3.453 127 G HA2 0.409 4.405 3.960 0.059 0.000 0.263 127 G HA3 0.409 4.405 3.960 0.059 0.000 0.263 127 G C 0.751 175.731 174.900 0.133 0.000 1.060 127 G CA 1.200 46.249 45.100 -0.086 0.000 0.793 127 G HN 0.580 nan 8.290 nan 0.000 0.532 128 D N 1.225 121.688 120.400 0.105 0.000 2.149 128 D HA -0.032 4.644 4.640 0.059 0.000 0.201 128 D C 2.254 178.579 176.300 0.042 0.000 0.972 128 D CA 0.765 54.819 54.000 0.090 0.000 0.835 128 D CB 0.187 41.026 40.800 0.064 0.000 0.966 128 D HN 0.259 nan 8.370 nan 0.000 0.476 129 K N 0.658 121.071 120.400 0.022 0.000 2.057 129 K HA -0.114 4.241 4.320 0.059 0.000 0.207 129 K C 2.071 178.674 176.600 0.005 0.000 1.049 129 K CA 0.810 57.100 56.287 0.004 0.000 0.931 129 K CB 0.039 32.535 32.500 -0.007 0.000 0.714 129 K HN -0.006 nan 8.250 nan 0.000 0.440 130 K N 0.984 121.389 120.400 0.009 0.000 2.097 130 K HA -0.149 4.206 4.320 0.059 0.000 0.206 130 K C 2.126 178.756 176.600 0.049 0.000 1.049 130 K CA 0.823 57.123 56.287 0.022 0.000 0.933 130 K CB -0.043 32.457 32.500 0.000 0.000 0.717 130 K HN -0.013 nan 8.250 nan 0.000 0.442 131 L N 0.994 122.258 121.223 0.068 0.000 2.017 131 L HA -0.098 4.277 4.340 0.059 0.000 0.208 131 L C 2.178 179.015 176.870 -0.055 0.000 1.073 131 L CA 2.107 56.935 54.840 -0.020 0.000 0.745 131 L CB -0.771 41.223 42.059 -0.109 0.000 0.894 131 L HN 0.208 nan 8.230 nan 0.000 0.432 132 A N -0.651 122.148 122.820 -0.035 0.000 1.902 132 A HA -0.248 4.107 4.320 0.059 0.000 0.217 132 A C 2.349 179.915 177.584 -0.030 0.000 1.181 132 A CA 1.946 53.959 52.037 -0.040 0.000 0.623 132 A CB -0.632 18.352 19.000 -0.026 0.000 0.818 132 A HN 0.414 nan 8.150 nan 0.000 0.443 133 K N 0.111 120.502 120.400 -0.015 0.000 2.057 133 K HA -0.053 4.302 4.320 0.059 0.000 0.207 133 K C 1.837 178.434 176.600 -0.004 0.000 1.049 133 K CA 1.595 57.877 56.287 -0.008 0.000 0.931 133 K CB -0.701 31.799 32.500 -0.000 0.000 0.714 133 K HN 0.461 nan 8.250 nan 0.000 0.440 134 L N 0.112 121.335 121.223 -0.001 0.000 2.042 134 L HA -0.133 4.242 4.340 0.059 0.000 0.210 134 L C 2.109 178.964 176.870 -0.025 0.000 1.076 134 L CA 1.502 56.345 54.840 0.005 0.000 0.749 134 L CB -0.229 41.838 42.059 0.013 0.000 0.893 134 L HN 0.213 nan 8.230 nan 0.000 0.432 135 I N 0.138 120.672 120.570 -0.060 0.000 2.208 135 I HA -0.321 3.885 4.170 0.059 0.000 0.245 135 I C 1.991 178.076 176.117 -0.053 0.000 1.097 135 I CA 1.435 62.684 61.300 -0.084 0.000 1.363 135 I CB -0.476 37.460 38.000 -0.106 0.000 1.051 135 I HN 0.336 nan 8.210 nan 0.000 0.413 136 D N 0.573 120.953 120.400 -0.033 0.000 2.144 136 D HA -0.152 4.524 4.640 0.059 0.000 0.200 136 D C 2.125 178.423 176.300 -0.004 0.000 0.978 136 D CA 1.048 55.036 54.000 -0.021 0.000 0.833 136 D CB -0.137 40.653 40.800 -0.016 0.000 0.961 136 D HN 0.408 nan 8.370 nan 0.000 0.470 137 E N 0.153 120.359 120.200 0.011 0.000 2.077 137 E HA -0.111 4.275 4.350 0.059 0.000 0.193 137 E C 2.265 178.912 176.600 0.077 0.000 0.989 137 E CA 0.592 57.016 56.400 0.040 0.000 0.800 137 E CB 0.095 29.829 29.700 0.057 0.000 0.746 137 E HN 0.070 nan 8.360 nan 0.000 0.452 138 V N 1.815 121.775 119.914 0.076 0.000 2.332 138 V HA -0.241 3.915 4.120 0.059 0.000 0.248 138 V C 2.268 178.415 176.094 0.088 0.000 1.055 138 V CA 1.692 64.067 62.300 0.124 0.000 1.038 138 V CB -0.397 31.375 31.823 -0.084 0.000 0.651 138 V HN 0.215 nan 8.190 nan 0.000 0.450 139 E N -0.014 120.190 120.200 0.005 0.000 2.077 139 E HA -0.166 4.219 4.350 0.059 0.000 0.193 139 E C 2.344 178.942 176.600 -0.002 0.000 0.989 139 E CA 1.812 58.206 56.400 -0.009 0.000 0.800 139 E CB -0.474 29.211 29.700 -0.026 0.000 0.746 139 E HN 0.608 nan 8.360 nan 0.000 0.452 140 T N 1.485 116.034 114.554 -0.009 0.000 2.674 140 T HA -0.074 4.311 4.350 0.059 0.000 0.265 140 T C 2.024 176.672 174.700 -0.086 0.000 1.039 140 T CA 0.898 62.978 62.100 -0.033 0.000 1.150 140 T CB -0.129 68.722 68.868 -0.028 0.000 0.864 140 T HN 0.099 nan 8.240 nan 0.000 0.427 141 L N -0.893 120.249 121.223 -0.136 0.000 2.446 141 L HA 0.245 4.621 4.340 0.059 0.000 0.219 141 L C 0.023 176.387 176.870 -0.844 0.000 1.116 141 L CA 0.537 55.115 54.840 -0.435 0.000 0.844 141 L CB 0.171 41.967 42.059 -0.438 0.000 0.970 141 L HN 0.185 nan 8.230 nan 0.000 0.457 142 F N -0.491 119.471 119.950 0.021 0.000 2.593 142 F HA 0.301 4.866 4.527 0.064 0.000 0.336 142 F C -1.608 174.190 175.800 -0.004 0.000 1.491 142 F CA -1.811 56.207 58.000 0.030 0.000 1.114 142 F CB 0.332 39.269 39.000 -0.105 0.000 1.468 142 F HN -0.168 nan 8.300 nan 0.000 0.579 143 P HA -0.124 nan 4.420 nan 0.000 0.222 143 P C 1.221 178.578 177.300 0.095 0.000 1.147 143 P CA 1.307 64.444 63.100 0.062 0.000 0.790 143 P CB 0.456 32.174 31.700 0.030 0.000 0.780 144 L N -0.433 120.894 121.223 0.174 0.000 2.591 144 L HA 0.045 4.421 4.340 0.059 0.000 0.228 144 L C 0.938 177.949 176.870 0.235 0.000 1.133 144 L CA -0.319 54.635 54.840 0.190 0.000 0.880 144 L CB -1.271 40.908 42.059 0.200 0.000 1.033 144 L HN 0.068 nan 8.230 nan 0.000 0.450 145 N N 0.473 119.276 118.700 0.171 0.000 2.441 145 N HA -0.080 4.696 4.740 0.059 0.000 0.251 145 N C 0.283 175.804 175.510 0.019 0.000 1.242 145 N CA 0.214 53.278 53.050 0.024 0.000 0.898 145 N CB 0.477 38.737 38.487 -0.379 0.000 1.100 145 N HN 0.014 nan 8.380 nan 0.000 0.443 146 K N 0.551 120.968 120.400 0.028 0.000 2.399 146 K HA 0.297 4.653 4.320 0.059 0.000 0.204 146 K C -0.103 176.484 176.600 -0.021 0.000 1.023 146 K CA -0.232 56.066 56.287 0.019 0.000 1.127 146 K CB 0.422 32.954 32.500 0.053 0.000 0.856 146 K HN 0.812 nan 8.250 nan 0.000 0.514 147 G N 0.960 109.709 108.800 -0.086 0.000 2.350 147 G HA2 0.188 4.184 3.960 0.059 0.000 0.305 147 G HA3 0.188 4.184 3.960 0.059 0.000 0.305 147 G C -1.790 172.975 174.900 -0.226 0.000 1.479 147 G CA -1.038 43.995 45.100 -0.112 0.000 0.949 147 G HN 0.028 nan 8.290 nan 0.000 0.651 148 I N 1.014 121.438 120.570 -0.244 0.000 2.545 148 I HA 0.600 4.805 4.170 0.059 0.000 0.292 148 I C 0.432 176.342 176.117 -0.344 0.000 1.040 148 I CA -0.931 60.163 61.300 -0.344 0.000 1.068 148 I CB 2.387 40.190 38.000 -0.328 0.000 1.251 148 I HN 0.732 nan 8.210 nan 0.000 0.424 149 S N 4.946 120.422 115.700 -0.374 0.000 2.578 149 S HA 0.758 5.264 4.470 0.059 0.000 0.301 149 S C -0.796 173.574 174.600 -0.385 0.000 1.091 149 S CA -0.647 57.276 58.200 -0.462 0.000 1.032 149 S CB 2.041 64.866 63.200 -0.624 0.000 1.064 149 S HN 0.298 nan 8.310 nan 0.000 0.508 150 V N 3.401 123.057 119.914 -0.430 0.000 2.326 150 V HA 0.392 4.547 4.120 0.059 0.000 0.281 150 V C -0.654 175.289 176.094 -0.252 0.000 1.015 150 V CA -0.582 61.525 62.300 -0.321 0.000 0.823 150 V CB 1.070 32.677 31.823 -0.360 0.000 1.009 150 V HN 0.871 nan 8.190 nan 0.000 0.436 151 Q N 2.742 122.460 119.800 -0.137 0.000 2.421 151 Q HA 0.376 4.752 4.340 0.059 0.000 0.242 151 Q C 0.067 176.108 176.000 0.068 0.000 1.024 151 Q CA -0.135 55.625 55.803 -0.071 0.000 0.891 151 Q CB 1.555 30.267 28.738 -0.043 0.000 1.222 151 Q HN 0.672 nan 8.270 nan 0.000 0.483 152 S N 2.643 118.354 115.700 0.018 0.000 2.516 152 S HA 0.083 4.588 4.470 0.059 0.000 0.282 152 S C 0.364 174.956 174.600 -0.015 0.000 1.286 152 S CA -0.133 58.069 58.200 0.003 0.000 1.066 152 S CB 0.737 63.919 63.200 -0.031 0.000 0.884 152 S HN 0.377 nan 8.310 nan 0.000 0.491 153 E N 1.081 121.201 120.200 -0.134 0.000 2.280 153 E HA 0.207 4.593 4.350 0.059 0.000 0.261 153 E C 0.849 177.353 176.600 -0.160 0.000 1.088 153 E CA -0.855 55.407 56.400 -0.230 0.000 0.915 153 E CB 0.412 29.891 29.700 -0.368 0.000 1.141 153 E HN 0.594 nan 8.360 nan 0.000 0.433 154 C N 1.254 120.489 119.300 -0.108 0.000 2.363 154 C HA -0.161 4.335 4.460 0.059 0.000 0.274 154 C C -0.433 174.634 174.990 0.128 0.000 1.183 154 C CA 1.062 60.134 59.018 0.089 0.000 1.771 154 C CB -1.657 26.150 27.740 0.113 0.000 2.059 154 C HN 0.718 nan 8.230 nan 0.000 0.455 155 P HA -0.059 nan 4.420 nan 0.000 0.222 155 P C 1.487 178.795 177.300 0.014 0.000 1.147 155 P CA 1.069 64.164 63.100 -0.009 0.000 0.790 155 P CB -0.240 31.430 31.700 -0.050 0.000 0.780 156 I N -0.101 120.442 120.570 -0.044 0.000 2.091 156 I HA -0.177 4.029 4.170 0.059 0.000 0.239 156 I C 2.420 178.584 176.117 0.078 0.000 1.061 156 I CA 2.350 63.642 61.300 -0.013 0.000 1.317 156 I CB -2.218 35.744 38.000 -0.064 0.000 1.031 156 I HN 0.037 nan 8.210 nan 0.000 0.401 157 G N 0.463 109.351 108.800 0.146 0.000 2.448 157 G HA2 -0.083 3.913 3.960 0.059 0.000 0.218 157 G HA3 -0.083 3.913 3.960 0.059 0.000 0.218 157 G C 1.821 176.793 174.900 0.121 0.000 1.135 157 G CA 0.123 45.331 45.100 0.181 0.000 0.784 157 G HN 0.342 nan 8.290 nan 0.000 0.543 158 L N 0.681 121.952 121.223 0.080 0.000 2.201 158 L HA 0.102 4.478 4.340 0.059 0.000 0.212 158 L C 2.524 179.378 176.870 -0.028 0.000 1.105 158 L CA 0.737 55.542 54.840 -0.058 0.000 0.775 158 L CB -0.241 41.746 42.059 -0.120 0.000 0.913 158 L HN 0.424 nan 8.230 nan 0.000 0.440 159 I N -3.785 116.793 120.570 0.013 0.000 3.956 159 I HA 0.385 4.591 4.170 0.059 0.000 0.333 159 I C 1.167 177.298 176.117 0.023 0.000 1.302 159 I CA 0.521 61.827 61.300 0.010 0.000 1.122 159 I CB 0.088 38.105 38.000 0.029 0.000 1.013 159 I HN 0.194 nan 8.210 nan 0.000 0.405 160 G N 1.653 110.475 108.800 0.036 0.000 2.137 160 G HA2 -0.231 3.765 3.960 0.059 0.000 0.237 160 G HA3 -0.231 3.765 3.960 0.059 0.000 0.237 160 G C -0.387 174.545 174.900 0.053 0.000 1.002 160 G CA 0.175 45.298 45.100 0.039 0.000 0.702 160 G HN 0.502 nan 8.290 nan 0.000 0.515 161 D N 0.211 120.655 120.400 0.073 0.000 2.382 161 D HA 0.405 5.081 4.640 0.059 0.000 0.240 161 D C 0.206 176.551 176.300 0.075 0.000 1.146 161 D CA 0.149 54.203 54.000 0.090 0.000 0.897 161 D CB 0.870 41.755 40.800 0.142 0.000 1.197 161 D HN 0.121 nan 8.370 nan 0.000 0.432 162 D N 1.212 121.653 120.400 0.068 0.000 2.551 162 D HA 0.105 4.781 4.640 0.059 0.000 0.294 162 D C 1.264 177.584 176.300 0.033 0.000 1.201 162 D CA -0.427 53.602 54.000 0.048 0.000 0.941 162 D CB -0.255 40.570 40.800 0.042 0.000 0.995 162 D HN 0.416 nan 8.370 nan 0.000 0.502 163 I N -1.204 119.381 120.570 0.024 0.000 2.493 163 I HA -0.071 4.134 4.170 0.059 0.000 0.254 163 I C 1.263 177.326 176.117 -0.089 0.000 1.160 163 I CA 0.742 62.023 61.300 -0.033 0.000 1.445 163 I CB 0.127 38.101 38.000 -0.043 0.000 1.086 163 I HN -0.077 nan 8.210 nan 0.000 0.433 164 E N 1.402 121.576 120.200 -0.043 0.000 2.072 164 E HA -0.181 4.205 4.350 0.059 0.000 0.191 164 E C 2.406 179.020 176.600 0.024 0.000 0.985 164 E CA 1.614 58.004 56.400 -0.018 0.000 0.801 164 E CB -0.312 29.447 29.700 0.099 0.000 0.750 164 E HN 0.540 nan 8.360 nan 0.000 0.452 165 S N -0.275 115.444 115.700 0.032 0.000 2.368 165 S HA -0.139 4.366 4.470 0.059 0.000 0.225 165 S C 2.032 176.636 174.600 0.008 0.000 1.030 165 S CA 1.169 59.391 58.200 0.036 0.000 0.999 165 S CB -0.259 62.960 63.200 0.032 0.000 0.844 165 S HN 0.106 nan 8.310 nan 0.000 0.459 166 V N 1.501 121.402 119.914 -0.022 0.000 2.343 166 V HA -0.127 4.029 4.120 0.059 0.000 0.247 166 V C 2.690 178.737 176.094 -0.079 0.000 1.051 166 V CA 2.188 64.460 62.300 -0.047 0.000 1.036 166 V CB -1.077 30.709 31.823 -0.062 0.000 0.654 166 V HN 0.492 nan 8.190 nan 0.000 0.451 167 S N -0.590 115.029 115.700 -0.135 0.000 2.368 167 S HA -0.210 4.296 4.470 0.059 0.000 0.225 167 S C 1.996 176.555 174.600 -0.069 0.000 1.030 167 S CA 1.531 59.611 58.200 -0.200 0.000 0.999 167 S CB -0.257 62.678 63.200 -0.443 0.000 0.844 167 S HN 0.583 nan 8.310 nan 0.000 0.459 168 K N 0.587 121.009 120.400 0.037 0.000 2.026 168 K HA -0.025 4.331 4.320 0.059 0.000 0.208 168 K C 2.092 178.731 176.600 0.065 0.000 1.048 168 K CA 1.190 57.561 56.287 0.140 0.000 0.929 168 K CB -0.366 32.238 32.500 0.173 0.000 0.713 168 K HN 0.144 nan 8.250 nan 0.000 0.439 169 V N 1.866 121.798 119.914 0.031 0.000 2.307 169 V HA -0.213 3.942 4.120 0.059 0.000 0.245 169 V C 2.124 178.219 176.094 0.001 0.000 1.045 169 V CA 1.586 63.895 62.300 0.016 0.000 1.024 169 V CB -0.278 31.549 31.823 0.007 0.000 0.651 169 V HN 0.228 nan 8.190 nan 0.000 0.449 170 K N 0.544 120.933 120.400 -0.019 0.000 2.103 170 K HA -0.011 4.345 4.320 0.059 0.000 0.204 170 K C 2.236 178.821 176.600 -0.025 0.000 1.052 170 K CA 1.351 57.620 56.287 -0.032 0.000 0.945 170 K CB -1.008 31.457 32.500 -0.059 0.000 0.722 170 K HN 0.513 nan 8.250 nan 0.000 0.443 171 G N 1.282 110.072 108.800 -0.017 0.000 2.422 171 G HA2 -0.232 3.764 3.960 0.059 0.000 0.218 171 G HA3 -0.232 3.764 3.960 0.059 0.000 0.218 171 G C 1.696 176.608 174.900 0.020 0.000 1.146 171 G CA 1.166 46.267 45.100 0.002 0.000 0.769 171 G HN 0.370 nan 8.290 nan 0.000 0.547 172 A N 0.612 123.449 122.820 0.028 0.000 1.872 172 A HA 0.024 4.380 4.320 0.059 0.000 0.214 172 A C 2.138 179.730 177.584 0.014 0.000 1.187 172 A CA 1.886 53.939 52.037 0.027 0.000 0.614 172 A CB -0.500 18.518 19.000 0.030 0.000 0.826 172 A HN 0.440 nan 8.150 nan 0.000 0.442 173 E N -0.102 120.102 120.200 0.006 0.000 2.097 173 E HA -0.183 4.202 4.350 0.059 0.000 0.196 173 E C 1.423 178.022 176.600 -0.002 0.000 1.000 173 E CA 1.422 57.822 56.400 0.000 0.000 0.804 173 E CB -0.154 29.542 29.700 -0.006 0.000 0.740 173 E HN 0.627 nan 8.360 nan 0.000 0.454 174 L N 0.057 121.275 121.223 -0.007 0.000 2.640 174 L HA 0.165 4.540 4.340 0.059 0.000 0.230 174 L C 0.393 177.261 176.870 -0.004 0.000 1.123 174 L CA -0.169 54.664 54.840 -0.010 0.000 0.900 174 L CB 0.413 42.458 42.059 -0.024 0.000 1.146 174 L HN -0.089 nan 8.230 nan 0.000 0.484 175 S N 1.124 116.827 115.700 0.004 0.000 3.628 175 S HA -0.211 4.295 4.470 0.059 0.000 0.373 175 S C 0.061 174.666 174.600 0.009 0.000 0.968 175 S CA 0.933 59.140 58.200 0.012 0.000 1.215 175 S CB -1.101 62.107 63.200 0.013 0.000 0.912 175 S HN 0.581 nan 8.310 nan 0.000 0.495 176 K N 0.107 120.510 120.400 0.005 0.000 2.469 176 K HA 0.471 4.827 4.320 0.059 0.000 0.254 176 K C -0.634 175.969 176.600 0.004 0.000 0.939 176 K CA -0.676 55.608 56.287 -0.006 0.000 0.812 176 K CB 1.424 33.903 32.500 -0.035 0.000 1.301 176 K HN 0.070 nan 8.250 nan 0.000 0.433 177 T N 3.894 118.453 114.554 0.008 0.000 2.752 177 T HA 0.322 4.707 4.350 0.059 0.000 0.295 177 T C -0.138 174.533 174.700 -0.049 0.000 0.923 177 T CA -0.023 62.094 62.100 0.028 0.000 1.112 177 T CB -0.302 68.602 68.868 0.059 0.000 0.884 177 T HN 0.315 nan 8.240 nan 0.000 0.525 178 I N 3.813 124.332 120.570 -0.085 0.000 2.410 178 I HA 0.363 4.569 4.170 0.059 0.000 0.286 178 I C -0.475 175.400 176.117 -0.403 0.000 1.009 178 I CA -1.058 60.106 61.300 -0.227 0.000 1.111 178 I CB 1.807 39.678 38.000 -0.215 0.000 1.262 178 I HN 0.249 nan 8.210 nan 0.000 0.443 179 V N 8.092 127.703 119.914 -0.504 0.000 2.328 179 V HA 0.348 4.504 4.120 0.059 0.000 0.278 179 V C -2.218 173.380 176.094 -0.827 0.000 1.021 179 V CA -1.765 60.075 62.300 -0.766 0.000 0.838 179 V CB 1.338 32.788 31.823 -0.623 0.000 0.999 179 V HN 0.545 nan 8.190 nan 0.000 0.447 180 P HA 0.338 nan 4.420 nan 0.000 0.287 180 P C -0.890 176.130 177.300 -0.467 0.000 1.281 180 P CA -0.234 62.490 63.100 -0.626 0.000 0.781 180 P CB 1.655 33.018 31.700 -0.561 0.000 0.903 181 V N 5.659 125.360 119.914 -0.355 0.000 2.407 181 V HA 0.336 4.492 4.120 0.059 0.000 0.291 181 V C 0.801 176.807 176.094 -0.148 0.000 1.018 181 V CA -0.607 61.544 62.300 -0.249 0.000 0.842 181 V CB 1.822 33.433 31.823 -0.352 0.000 0.996 181 V HN 0.378 nan 8.190 nan 0.000 0.426 182 R N 2.966 123.408 120.500 -0.096 0.000 4.071 182 R HA 0.178 4.554 4.340 0.059 0.000 0.220 182 R C 0.569 176.799 176.300 -0.117 0.000 1.614 182 R CA -0.102 55.946 56.100 -0.086 0.000 1.505 182 R CB 0.086 30.352 30.300 -0.056 0.000 1.384 182 R HN 0.943 nan 8.270 nan 0.000 0.758 183 C N -1.338 117.896 119.300 -0.110 0.000 2.404 183 C HA 0.326 4.821 4.460 0.059 0.000 0.325 183 C C 0.190 175.098 174.990 -0.137 0.000 1.363 183 C CA -1.108 57.844 59.018 -0.109 0.000 1.775 183 C CB -1.299 26.404 27.740 -0.062 0.000 2.254 183 C HN 0.352 nan 8.230 nan 0.000 0.568 184 E N 1.169 121.212 120.200 -0.261 0.000 2.568 184 E HA 0.314 4.700 4.350 0.059 0.000 0.262 184 E C 1.514 177.852 176.600 -0.437 0.000 0.961 184 E CA 0.988 57.156 56.400 -0.386 0.000 0.945 184 E CB 0.433 29.725 29.700 -0.680 0.000 0.924 184 E HN 0.572 nan 8.360 nan 0.000 0.467 185 G N 2.208 110.869 108.800 -0.231 0.000 2.509 185 G HA2 -0.227 3.768 3.960 0.059 0.000 0.218 185 G HA3 -0.227 3.768 3.960 0.059 0.000 0.218 185 G C 1.051 175.893 174.900 -0.098 0.000 1.124 185 G CA 0.545 45.575 45.100 -0.116 0.000 0.776 185 G HN 0.642 nan 8.290 nan 0.000 0.547 186 F N 0.818 120.755 119.950 -0.022 0.000 2.451 186 F HA 0.341 4.904 4.527 0.061 0.000 0.299 186 F C 1.227 177.017 175.800 -0.017 0.000 1.101 186 F CA -0.723 57.264 58.000 -0.021 0.000 1.436 186 F CB -0.239 38.746 39.000 -0.026 0.000 1.074 186 F HN -0.138 nan 8.300 nan 0.000 0.553 187 R N 1.440 121.728 120.500 -0.353 0.000 2.539 187 R HA 0.435 4.811 4.340 0.059 0.000 0.275 187 R C 1.032 177.278 176.300 -0.089 0.000 1.077 187 R CA 0.277 56.250 56.100 -0.211 0.000 1.097 187 R CB 0.284 30.385 30.300 -0.333 0.000 1.018 187 R HN 0.495 nan 8.270 nan 0.000 0.483 188 G N 0.409 109.189 108.800 -0.034 0.000 2.575 188 G HA2 -0.321 3.675 3.960 0.059 0.000 0.267 188 G HA3 -0.321 3.675 3.960 0.059 0.000 0.267 188 G C 0.358 175.259 174.900 0.002 0.000 1.264 188 G CA 0.068 45.156 45.100 -0.019 0.000 0.935 188 G HN 0.822 nan 8.290 nan 0.000 0.568 189 V N -3.552 116.365 119.914 0.005 0.000 3.382 189 V HA 0.716 4.872 4.120 0.059 0.000 0.296 189 V C 0.489 176.606 176.094 0.037 0.000 1.529 189 V CA 1.571 63.887 62.300 0.027 0.000 1.048 189 V CB -0.249 31.596 31.823 0.038 0.000 0.878 189 V HN 2.652 nan 8.190 nan 0.000 0.442 190 S N -0.971 114.731 115.700 0.004 0.000 2.654 190 S HA 0.312 4.818 4.470 0.059 0.000 0.267 190 S C 0.149 174.656 174.600 -0.155 0.000 1.151 190 S CA 0.036 58.236 58.200 -0.001 0.000 0.873 190 S CB 1.289 64.561 63.200 0.120 0.000 1.181 190 S HN 0.047 nan 8.310 nan 0.000 0.489 191 Q N 1.085 120.686 119.800 -0.330 0.000 2.234 191 Q HA -0.015 4.361 4.340 0.059 0.000 0.206 191 Q C 2.169 177.665 176.000 -0.839 0.000 0.980 191 Q CA 1.887 57.322 55.803 -0.614 0.000 0.869 191 Q CB -0.518 27.677 28.738 -0.906 0.000 0.912 191 Q HN 0.671 nan 8.270 nan 0.000 0.436 192 S N -0.012 115.271 115.700 -0.695 0.000 2.359 192 S HA -0.167 4.339 4.470 0.059 0.000 0.224 192 S C 1.686 176.143 174.600 -0.239 0.000 1.035 192 S CA 1.103 59.022 58.200 -0.469 0.000 1.018 192 S CB -0.227 63.082 63.200 0.181 0.000 0.876 192 S HN 0.394 nan 8.310 nan 0.000 0.448 193 L N 1.609 122.755 121.223 -0.129 0.000 2.201 193 L HA 0.178 4.554 4.340 0.059 0.000 0.212 193 L C 2.307 179.110 176.870 -0.112 0.000 1.105 193 L CA 1.762 56.563 54.840 -0.065 0.000 0.775 193 L CB -1.216 40.808 42.059 -0.059 0.000 0.913 193 L HN 0.405 nan 8.230 nan 0.000 0.440 194 G N -1.659 107.029 108.800 -0.187 0.000 2.422 194 G HA2 -0.290 3.705 3.960 0.059 0.000 0.218 194 G HA3 -0.290 3.705 3.960 0.059 0.000 0.218 194 G C 1.327 176.206 174.900 -0.035 0.000 1.146 194 G CA 1.119 46.139 45.100 -0.134 0.000 0.769 194 G HN 0.608 nan 8.290 nan 0.000 0.547 195 H N -1.349 117.675 119.070 -0.076 0.000 2.319 195 H HA -0.118 4.471 4.556 0.054 0.000 0.299 195 H C 2.295 177.596 175.328 -0.044 0.000 1.092 195 H CA 1.380 57.411 56.048 -0.027 0.000 1.302 195 H CB -0.202 29.586 29.762 0.044 0.000 1.373 195 H HN 0.544 nan 8.280 nan 0.000 0.497 196 H N 0.397 119.334 119.070 -0.222 0.000 2.326 196 H HA -0.100 4.491 4.556 0.058 0.000 0.301 196 H C 2.259 177.414 175.328 -0.288 0.000 1.081 196 H CA 1.151 56.790 56.048 -0.683 0.000 1.334 196 H CB 0.118 29.370 29.762 -0.849 0.000 1.385 196 H HN 0.201 nan 8.280 nan 0.000 0.504 197 I N 0.706 121.251 120.570 -0.041 0.000 2.163 197 I HA -0.316 3.890 4.170 0.059 0.000 0.243 197 I C 2.840 179.014 176.117 0.096 0.000 1.085 197 I CA 1.143 62.426 61.300 -0.029 0.000 1.347 197 I CB -0.378 37.589 38.000 -0.054 0.000 1.044 197 I HN 0.388 nan 8.210 nan 0.000 0.408 198 A N 0.523 123.439 122.820 0.160 0.000 1.902 198 A HA -0.226 4.129 4.320 0.059 0.000 0.217 198 A C 2.105 179.854 177.584 0.275 0.000 1.181 198 A CA 1.936 54.180 52.037 0.345 0.000 0.623 198 A CB -0.918 18.251 19.000 0.282 0.000 0.818 198 A HN 0.500 nan 8.150 nan 0.000 0.443 199 N N -0.196 118.600 118.700 0.161 0.000 2.120 199 N HA -0.160 4.615 4.740 0.059 0.000 0.188 199 N C 0.967 176.572 175.510 0.159 0.000 1.024 199 N CA 1.503 54.647 53.050 0.156 0.000 0.852 199 N CB -0.247 38.343 38.487 0.172 0.000 1.003 199 N HN 0.404 nan 8.380 nan 0.000 0.424 200 D N 0.967 121.451 120.400 0.140 0.000 2.144 200 D HA -0.061 4.614 4.640 0.059 0.000 0.199 200 D C 1.868 178.273 176.300 0.176 0.000 0.984 200 D CA 0.644 54.703 54.000 0.097 0.000 0.834 200 D CB -0.265 40.553 40.800 0.030 0.000 0.955 200 D HN 0.227 nan 8.370 nan 0.000 0.465 201 A N 0.419 123.411 122.820 0.286 0.000 1.898 201 A HA -0.122 4.234 4.320 0.059 0.000 0.216 201 A C 2.486 180.400 177.584 0.550 0.000 1.181 201 A CA 1.102 53.407 52.037 0.448 0.000 0.620 201 A CB -0.701 18.528 19.000 0.381 0.000 0.819 201 A HN 0.139 nan 8.150 nan 0.000 0.442 202 V N 0.342 120.541 119.914 0.475 0.000 2.287 202 V HA -0.288 3.867 4.120 0.059 0.000 0.248 202 V C 2.663 178.897 176.094 0.233 0.000 1.053 202 V CA 2.345 64.834 62.300 0.315 0.000 1.027 202 V CB -0.859 31.003 31.823 0.065 0.000 0.646 202 V HN 0.702 nan 8.190 nan 0.000 0.447 203 R N 0.132 120.717 120.500 0.142 0.000 2.083 203 R HA -0.215 4.161 4.340 0.059 0.000 0.237 203 R C 1.883 178.178 176.300 -0.008 0.000 1.137 203 R CA 2.305 58.397 56.100 -0.013 0.000 0.951 203 R CB -0.333 29.818 30.300 -0.248 0.000 0.851 203 R HN 0.506 nan 8.270 nan 0.000 0.434 204 D N -1.665 118.740 120.400 0.009 0.000 2.289 204 D HA -0.072 4.603 4.640 0.059 0.000 0.207 204 D C 0.954 177.027 176.300 -0.377 0.000 0.966 204 D CA 0.895 54.772 54.000 -0.206 0.000 0.868 204 D CB 0.056 40.700 40.800 -0.260 0.000 0.943 204 D HN 0.388 nan 8.370 nan 0.000 0.514 205 W N -0.623 120.721 121.300 0.074 0.000 2.773 205 W HA 0.177 4.873 4.660 0.061 0.000 0.297 205 W C 1.659 178.229 176.519 0.085 0.000 1.050 205 W CA -0.082 57.304 57.345 0.067 0.000 1.467 205 W CB 0.583 30.073 29.460 0.050 0.000 0.977 205 W HN -0.260 nan 8.180 nan 0.000 0.573 206 V N -0.751 119.331 119.914 0.281 0.000 3.103 206 V HA 0.004 4.160 4.120 0.059 0.000 0.229 206 V C 1.543 177.720 176.094 0.138 0.000 1.304 206 V CA 0.292 62.712 62.300 0.200 0.000 1.298 206 V CB -0.523 31.419 31.823 0.200 0.000 1.093 206 V HN -0.102 nan 8.190 nan 0.000 0.489 207 L N 1.970 123.289 121.223 0.159 0.000 2.131 207 L HA 0.051 4.427 4.340 0.059 0.000 0.210 207 L C 1.978 178.965 176.870 0.194 0.000 1.092 207 L CA 2.381 57.337 54.840 0.193 0.000 0.759 207 L CB -0.790 41.444 42.059 0.291 0.000 0.903 207 L HN 0.351 nan 8.230 nan 0.000 0.435 208 G N -1.914 106.993 108.800 0.178 0.000 3.141 208 G HA2 -0.067 3.929 3.960 0.059 0.000 0.218 208 G HA3 -0.067 3.929 3.960 0.059 0.000 0.218 208 G C 1.466 176.435 174.900 0.115 0.000 1.170 208 G CA -0.092 45.117 45.100 0.182 0.000 0.769 208 G HN 0.318 nan 8.290 nan 0.000 0.546 209 K N 0.274 120.727 120.400 0.089 0.000 2.147 209 K HA -0.030 4.326 4.320 0.059 0.000 0.205 209 K C 1.817 178.450 176.600 0.055 0.000 1.049 209 K CA 0.747 57.074 56.287 0.066 0.000 0.936 209 K CB -0.002 32.535 32.500 0.062 0.000 0.722 209 K HN 0.167 nan 8.250 nan 0.000 0.446 210 R N 0.545 121.073 120.500 0.047 0.000 2.515 210 R HA 0.054 4.429 4.340 0.059 0.000 0.294 210 R C 0.328 176.658 176.300 0.050 0.000 1.021 210 R CA -0.179 55.943 56.100 0.035 0.000 1.081 210 R CB 0.374 30.677 30.300 0.006 0.000 1.263 210 R HN 0.099 nan 8.270 nan 0.000 0.557 211 D N 1.766 122.217 120.400 0.084 0.000 2.182 211 D HA -0.155 4.520 4.640 0.059 0.000 0.201 211 D C 1.103 177.458 176.300 0.093 0.000 0.986 211 D CA 1.312 55.386 54.000 0.123 0.000 0.847 211 D CB 0.310 41.202 40.800 0.154 0.000 0.942 211 D HN 0.216 nan 8.370 nan 0.000 0.467 212 E N 0.316 120.557 120.200 0.069 0.000 2.476 212 E HA 0.026 4.412 4.350 0.059 0.000 0.196 212 E C -0.076 176.556 176.600 0.053 0.000 1.029 212 E CA -0.065 56.369 56.400 0.057 0.000 0.896 212 E CB 0.453 30.181 29.700 0.046 0.000 1.012 212 E HN 0.214 nan 8.360 nan 0.000 0.475 213 D N 1.046 121.479 120.400 0.055 0.000 2.177 213 D HA 0.086 4.762 4.640 0.059 0.000 0.247 213 D C 0.580 176.921 176.300 0.068 0.000 1.063 213 D CA -0.225 53.809 54.000 0.057 0.000 0.867 213 D CB 1.369 42.202 40.800 0.055 0.000 1.168 213 D HN -0.077 nan 8.370 nan 0.000 0.445 214 T N -0.935 113.660 114.554 0.068 0.000 3.182 214 T HA 0.058 4.444 4.350 0.059 0.000 0.277 214 T C 1.269 176.018 174.700 0.081 0.000 1.013 214 T CA 0.216 62.361 62.100 0.074 0.000 0.900 214 T CB -0.272 68.628 68.868 0.053 0.000 1.098 214 T HN 0.366 nan 8.240 nan 0.000 0.543 215 T N -0.978 113.632 114.554 0.094 0.000 3.067 215 T HA 0.234 4.619 4.350 0.059 0.000 0.261 215 T C 0.365 175.134 174.700 0.115 0.000 1.110 215 T CA -0.467 61.684 62.100 0.086 0.000 1.113 215 T CB -0.668 68.246 68.868 0.076 0.000 0.917 215 T HN 0.373 nan 8.240 nan 0.000 0.499 216 F N 3.325 123.283 119.950 0.013 0.000 2.543 216 F HA 0.513 5.076 4.527 0.060 0.000 0.375 216 F C 0.429 176.234 175.800 0.010 0.000 1.075 216 F CA -1.744 56.263 58.000 0.012 0.000 1.225 216 F CB 0.118 39.124 39.000 0.011 0.000 1.099 216 F HN 0.225 nan 8.300 nan 0.000 0.561 217 A N 5.891 128.296 122.820 -0.692 0.000 2.310 217 A HA 0.494 4.850 4.320 0.059 0.000 0.300 217 A C -0.060 177.044 177.584 -0.801 0.000 1.269 217 A CA -0.055 51.655 52.037 -0.545 0.000 0.909 217 A CB -0.529 18.261 19.000 -0.349 0.000 1.144 217 A HN 0.875 nan 8.150 nan 0.000 0.540 218 S N 2.097 117.562 115.700 -0.392 0.000 2.672 218 S HA 0.802 5.308 4.470 0.059 0.000 0.276 218 S C 0.237 174.768 174.600 -0.115 0.000 1.207 218 S CA 0.174 58.276 58.200 -0.164 0.000 1.002 218 S CB 1.346 64.575 63.200 0.048 0.000 0.998 218 S HN 1.496 nan 8.310 nan 0.000 0.542 219 T N -2.924 111.602 114.554 -0.048 0.000 2.883 219 T HA 0.600 4.986 4.350 0.059 0.000 0.296 219 T C -2.782 171.848 174.700 -0.116 0.000 1.117 219 T CA -1.817 60.227 62.100 -0.093 0.000 1.006 219 T CB 1.307 70.134 68.868 -0.068 0.000 1.191 219 T HN 0.303 nan 8.240 nan 0.000 0.508 220 P HA 0.112 nan 4.420 nan 0.000 0.237 220 P C -0.060 177.129 177.300 -0.185 0.000 1.178 220 P CA 0.540 63.448 63.100 -0.321 0.000 0.766 220 P CB -0.201 31.152 31.700 -0.578 0.000 0.876 221 Y N -1.094 119.247 120.300 0.069 0.000 2.636 221 Y HA 0.236 4.822 4.550 0.059 0.000 0.260 221 Y C 0.250 176.114 175.900 -0.059 0.000 1.177 221 Y CA -1.499 56.541 58.100 -0.100 0.000 1.209 221 Y CB -0.727 37.612 38.460 -0.202 0.000 1.166 221 Y HN -0.124 nan 8.280 nan 0.000 0.531 222 D N 1.200 121.698 120.400 0.163 0.000 2.308 222 D HA 0.372 5.048 4.640 0.059 0.000 0.251 222 D C 0.202 176.601 176.300 0.165 0.000 1.127 222 D CA 0.232 54.325 54.000 0.156 0.000 0.876 222 D CB 1.882 42.794 40.800 0.188 0.000 1.176 222 D HN 0.082 nan 8.370 nan 0.000 0.446 223 V N -1.272 118.712 119.914 0.116 0.000 3.141 223 V HA 0.966 5.122 4.120 0.059 0.000 0.312 223 V C -0.874 175.253 176.094 0.056 0.000 1.157 223 V CA -1.171 61.186 62.300 0.096 0.000 1.041 223 V CB 1.818 33.688 31.823 0.079 0.000 1.071 223 V HN 0.543 nan 8.190 nan 0.000 0.441 224 A N 1.991 124.823 122.820 0.019 0.000 2.386 224 A HA 0.873 5.229 4.320 0.059 0.000 0.311 224 A C -0.697 176.866 177.584 -0.035 0.000 1.068 224 A CA -0.763 51.274 52.037 0.001 0.000 0.743 224 A CB 1.197 20.169 19.000 -0.048 0.000 1.258 224 A HN 0.926 nan 8.150 nan 0.000 0.429 225 I N 3.488 124.057 120.570 -0.000 0.000 2.322 225 I HA 0.200 4.406 4.170 0.059 0.000 0.292 225 I C -0.648 175.449 176.117 -0.034 0.000 1.060 225 I CA -0.164 61.132 61.300 -0.007 0.000 1.309 225 I CB 0.540 38.547 38.000 0.010 0.000 1.415 225 I HN 0.365 nan 8.210 nan 0.000 0.492 226 I N 5.556 126.071 120.570 -0.091 0.000 2.339 226 I HA 0.335 4.541 4.170 0.059 0.000 0.290 226 I C 0.919 176.943 176.117 -0.155 0.000 0.994 226 I CA -0.474 60.693 61.300 -0.221 0.000 1.191 226 I CB 0.815 38.592 38.000 -0.371 0.000 1.343 226 I HN 0.850 nan 8.210 nan 0.000 0.458 227 G N 4.605 113.268 108.800 -0.227 0.000 2.291 227 G HA2 -0.179 3.816 3.960 0.059 0.000 0.271 227 G HA3 -0.179 3.816 3.960 0.059 0.000 0.271 227 G C -0.394 174.307 174.900 -0.332 0.000 1.099 227 G CA -0.185 44.727 45.100 -0.312 0.000 0.919 227 G HN 0.683 nan 8.290 nan 0.000 0.496 228 D N -0.858 119.241 120.400 -0.503 0.000 2.620 228 D HA 0.491 5.167 4.640 0.059 0.000 0.252 228 D C 0.478 176.474 176.300 -0.507 0.000 1.207 228 D CA -0.865 52.965 54.000 -0.283 0.000 0.884 228 D CB 0.803 41.555 40.800 -0.080 0.000 1.262 228 D HN 0.103 nan 8.370 nan 0.000 0.552 229 Y N 2.504 122.790 120.300 -0.023 0.000 2.468 229 Y HA 0.166 4.759 4.550 0.071 0.000 0.268 229 Y C 1.158 176.976 175.900 -0.136 0.000 1.177 229 Y CA -0.412 57.645 58.100 -0.072 0.000 1.265 229 Y CB -0.233 38.185 38.460 -0.070 0.000 1.103 229 Y HN 0.429 nan 8.280 nan 0.000 0.522 230 N N 0.682 119.301 118.700 -0.135 0.000 2.758 230 N HA -0.174 4.602 4.740 0.059 0.000 0.248 230 N C -1.080 174.245 175.510 -0.308 0.000 1.076 230 N CA 0.144 53.017 53.050 -0.295 0.000 0.696 230 N CB -1.109 37.110 38.487 -0.446 0.000 0.979 230 N HN 0.092 nan 8.380 nan 0.000 0.550 231 I N 0.552 120.970 120.570 -0.254 0.000 2.581 231 I HA 0.181 4.386 4.170 0.059 0.000 0.285 231 I C 1.984 177.887 176.117 -0.356 0.000 1.129 231 I CA 1.347 62.447 61.300 -0.334 0.000 1.397 231 I CB -0.505 37.241 38.000 -0.423 0.000 1.399 231 I HN 0.525 nan 8.210 nan 0.000 0.537 232 G N 5.270 113.615 108.800 -0.758 0.000 2.187 232 G HA2 -0.189 3.807 3.960 0.059 0.000 0.261 232 G HA3 -0.189 3.807 3.960 0.059 0.000 0.261 232 G C 1.011 175.710 174.900 -0.336 0.000 1.000 232 G CA 0.670 45.330 45.100 -0.733 0.000 0.718 232 G HN 1.679 nan 8.290 nan 0.000 0.519 233 G N -1.233 107.353 108.800 -0.357 0.000 2.141 233 G HA2 -0.227 3.769 3.960 0.059 0.000 0.231 233 G HA3 -0.227 3.769 3.960 0.059 0.000 0.231 233 G C 0.770 175.593 174.900 -0.129 0.000 0.984 233 G CA 0.912 45.910 45.100 -0.170 0.000 0.660 233 G HN 0.556 nan 8.290 nan 0.000 0.525 234 D N 0.602 120.870 120.400 -0.221 0.000 2.133 234 D HA -0.073 4.603 4.640 0.059 0.000 0.195 234 D C 2.632 178.868 176.300 -0.107 0.000 0.997 234 D CA 1.907 55.741 54.000 -0.277 0.000 0.840 234 D CB -0.421 39.938 40.800 -0.735 0.000 0.947 234 D HN 0.768 nan 8.370 nan 0.000 0.452 235 A N 0.266 122.987 122.820 -0.166 0.000 1.968 235 A HA -0.135 4.221 4.320 0.059 0.000 0.217 235 A C 1.985 179.635 177.584 0.110 0.000 1.169 235 A CA 0.717 52.725 52.037 -0.049 0.000 0.638 235 A CB -0.803 18.112 19.000 -0.142 0.000 0.812 235 A HN 0.229 nan 8.150 nan 0.000 0.446 236 W N 1.009 122.355 121.300 0.078 0.000 2.388 236 W HA -0.091 4.609 4.660 0.067 0.000 0.294 236 W C 2.638 179.209 176.519 0.087 0.000 1.212 236 W CA 1.302 58.698 57.345 0.084 0.000 1.271 236 W CB -1.317 28.199 29.460 0.094 0.000 1.126 236 W HN 0.534 nan 8.180 nan 0.000 0.535 237 S N -1.250 114.625 115.700 0.292 0.000 2.561 237 S HA -0.023 4.483 4.470 0.059 0.000 0.225 237 S C 1.649 176.345 174.600 0.160 0.000 0.977 237 S CA 1.072 59.389 58.200 0.194 0.000 0.926 237 S CB -0.256 63.038 63.200 0.156 0.000 0.769 237 S HN 0.005 nan 8.310 nan 0.000 0.533 238 S N 1.761 117.595 115.700 0.224 0.000 2.398 238 S HA 0.175 4.681 4.470 0.059 0.000 0.220 238 S C 1.833 176.593 174.600 0.266 0.000 1.046 238 S CA 0.182 58.585 58.200 0.340 0.000 0.953 238 S CB -0.348 63.019 63.200 0.279 0.000 0.856 238 S HN 0.550 nan 8.310 nan 0.000 0.506 239 R N 1.214 121.832 120.500 0.196 0.000 2.103 239 R HA -0.086 4.289 4.340 0.059 0.000 0.242 239 R C 2.272 178.656 176.300 0.141 0.000 1.142 239 R CA 1.508 57.703 56.100 0.158 0.000 0.960 239 R CB -0.514 29.905 30.300 0.199 0.000 0.858 239 R HN 0.433 nan 8.270 nan 0.000 0.439 240 I N 0.823 121.485 120.570 0.154 0.000 2.208 240 I HA -0.311 3.895 4.170 0.059 0.000 0.245 240 I C 1.890 178.077 176.117 0.117 0.000 1.097 240 I CA 1.319 62.697 61.300 0.130 0.000 1.363 240 I CB 0.025 38.112 38.000 0.146 0.000 1.051 240 I HN 0.276 nan 8.210 nan 0.000 0.413 241 L N 0.080 121.362 121.223 0.098 0.000 2.017 241 L HA -0.229 4.146 4.340 0.059 0.000 0.208 241 L C 2.538 179.457 176.870 0.081 0.000 1.073 241 L CA 1.267 56.145 54.840 0.063 0.000 0.745 241 L CB -0.741 41.265 42.059 -0.088 0.000 0.894 241 L HN 0.295 nan 8.230 nan 0.000 0.432 242 L N -0.392 120.889 121.223 0.098 0.000 2.042 242 L HA -0.220 4.156 4.340 0.059 0.000 0.210 242 L C 2.580 179.450 176.870 -0.000 0.000 1.076 242 L CA 1.424 56.286 54.840 0.037 0.000 0.749 242 L CB -0.557 41.506 42.059 0.006 0.000 0.893 242 L HN 0.321 nan 8.230 nan 0.000 0.432 243 E N -0.107 120.108 120.200 0.026 0.000 2.158 243 E HA -0.176 4.210 4.350 0.059 0.000 0.191 243 E C 1.999 178.605 176.600 0.010 0.000 0.982 243 E CA 0.687 57.093 56.400 0.011 0.000 0.823 243 E CB 0.005 29.726 29.700 0.034 0.000 0.766 243 E HN 0.544 nan 8.360 nan 0.000 0.468 244 E N 0.553 120.780 120.200 0.045 0.000 2.204 244 E HA -0.135 4.251 4.350 0.059 0.000 0.195 244 E C 1.836 178.446 176.600 0.017 0.000 0.990 244 E CA 0.600 57.031 56.400 0.052 0.000 0.821 244 E CB -0.040 29.735 29.700 0.126 0.000 0.750 244 E HN 0.167 nan 8.360 nan 0.000 0.477 245 M N -0.750 118.848 119.600 -0.003 0.000 2.659 245 M HA 0.026 4.542 4.480 0.059 0.000 0.243 245 M C 0.827 177.039 176.300 -0.146 0.000 1.111 245 M CA 1.005 56.275 55.300 -0.049 0.000 1.070 245 M CB 0.525 33.106 32.600 -0.033 0.000 1.525 245 M HN 0.234 nan 8.290 nan 0.000 0.517 246 G N 0.659 109.369 108.800 -0.149 0.000 2.159 246 G HA2 -0.190 3.806 3.960 0.059 0.000 0.227 246 G HA3 -0.190 3.806 3.960 0.059 0.000 0.227 246 G C -0.080 174.647 174.900 -0.287 0.000 0.986 246 G CA -0.101 44.857 45.100 -0.238 0.000 0.651 246 G HN 0.418 nan 8.290 nan 0.000 0.523 247 L N -0.330 120.761 121.223 -0.220 0.000 2.439 247 L HA 0.682 5.057 4.340 0.059 0.000 0.259 247 L C 0.981 177.821 176.870 -0.049 0.000 1.129 247 L CA -0.976 53.752 54.840 -0.188 0.000 0.803 247 L CB 1.182 43.102 42.059 -0.231 0.000 1.161 247 L HN 0.172 nan 8.230 nan 0.000 0.462 248 R N 0.786 121.292 120.500 0.010 0.000 2.337 248 R HA 0.299 4.674 4.340 0.059 0.000 0.319 248 R C -1.210 175.130 176.300 0.067 0.000 0.954 248 R CA -0.473 55.660 56.100 0.056 0.000 0.840 248 R CB 1.204 31.559 30.300 0.092 0.000 1.164 248 R HN 0.674 nan 8.270 nan 0.000 0.472 249 C N 6.410 125.750 119.300 0.065 0.000 2.252 249 C HA 0.193 4.689 4.460 0.059 0.000 0.342 249 C C 1.673 176.723 174.990 0.099 0.000 1.110 249 C CA -0.562 58.499 59.018 0.072 0.000 1.581 249 C CB -0.735 27.045 27.740 0.066 0.000 2.087 249 C HN 0.865 nan 8.230 nan 0.000 0.500 250 V N 4.875 124.854 119.914 0.108 0.000 2.515 250 V HA 0.050 4.206 4.120 0.059 0.000 0.250 250 V C 1.357 177.509 176.094 0.096 0.000 1.058 250 V CA 1.930 64.297 62.300 0.113 0.000 1.064 250 V CB -0.705 31.175 31.823 0.095 0.000 0.675 250 V HN 0.991 nan 8.190 nan 0.000 0.461 251 A N -0.823 122.069 122.820 0.120 0.000 2.549 251 A HA 0.728 5.083 4.320 0.059 0.000 0.297 251 A C -1.065 176.643 177.584 0.206 0.000 1.061 251 A CA -0.614 51.527 52.037 0.174 0.000 0.690 251 A CB 1.485 20.659 19.000 0.290 0.000 1.287 251 A HN 0.266 nan 8.150 nan 0.000 0.402 252 Q N 0.843 120.761 119.800 0.196 0.000 2.339 252 Q HA 0.374 4.750 4.340 0.059 0.000 0.268 252 Q C -1.918 174.180 176.000 0.164 0.000 1.027 252 Q CA -0.133 55.767 55.803 0.162 0.000 0.759 252 Q CB 1.896 30.686 28.738 0.087 0.000 1.244 252 Q HN 0.654 nan 8.270 nan 0.000 0.464 253 W N 1.938 123.134 121.300 -0.174 0.000 2.283 253 W HA 0.254 4.948 4.660 0.057 0.000 0.317 253 W C 0.690 176.932 176.519 -0.461 0.000 1.042 253 W CA -0.729 56.470 57.345 -0.243 0.000 1.348 253 W CB 1.161 30.493 29.460 -0.213 0.000 1.216 253 W HN 0.621 nan 8.180 nan 0.000 0.404 254 S N 0.982 116.525 115.700 -0.262 0.000 2.701 254 S HA 0.292 4.798 4.470 0.059 0.000 0.242 254 S C 0.744 175.314 174.600 -0.051 0.000 1.025 254 S CA -0.366 57.765 58.200 -0.114 0.000 1.016 254 S CB 0.028 63.174 63.200 -0.089 0.000 0.977 254 S HN 0.416 nan 8.310 nan 0.000 0.546 255 G N 1.318 110.065 108.800 -0.088 0.000 2.343 255 G HA2 0.357 4.352 3.960 0.059 0.000 0.254 255 G HA3 0.357 4.352 3.960 0.059 0.000 0.254 255 G C 0.129 175.011 174.900 -0.031 0.000 1.277 255 G CA 0.212 45.283 45.100 -0.048 0.000 0.909 255 G HN 0.301 nan 8.290 nan 0.000 0.502 256 D N 0.143 120.577 120.400 0.057 0.000 2.882 256 D HA -0.134 4.541 4.640 0.059 0.000 0.229 256 D C 1.027 177.419 176.300 0.154 0.000 1.167 256 D CA 1.618 55.738 54.000 0.200 0.000 0.759 256 D CB -1.088 39.918 40.800 0.344 0.000 1.088 256 D HN 0.797 nan 8.370 nan 0.000 0.425 257 G N -0.522 108.313 108.800 0.057 0.000 2.420 257 G HA2 0.540 4.536 3.960 0.059 0.000 0.284 257 G HA3 0.540 4.536 3.960 0.059 0.000 0.284 257 G C -0.031 174.864 174.900 -0.008 0.000 1.177 257 G CA 0.193 45.288 45.100 -0.008 0.000 0.841 257 G HN 0.543 nan 8.290 nan 0.000 0.527 258 S N 1.159 116.843 115.700 -0.027 0.000 2.600 258 S HA 0.401 4.907 4.470 0.059 0.000 0.300 258 S C 1.242 175.801 174.600 -0.067 0.000 1.087 258 S CA -0.808 57.386 58.200 -0.010 0.000 0.965 258 S CB 1.826 65.041 63.200 0.026 0.000 1.089 258 S HN 0.578 nan 8.310 nan 0.000 0.496 259 I N 1.587 122.140 120.570 -0.029 0.000 2.286 259 I HA -0.194 4.012 4.170 0.059 0.000 0.248 259 I C 2.402 178.483 176.117 -0.059 0.000 1.115 259 I CA 1.914 63.184 61.300 -0.049 0.000 1.392 259 I CB -0.332 37.675 38.000 0.012 0.000 1.065 259 I HN 0.917 nan 8.210 nan 0.000 0.418 260 S N 0.114 115.798 115.700 -0.026 0.000 2.368 260 S HA -0.247 4.259 4.470 0.059 0.000 0.225 260 S C 1.772 176.341 174.600 -0.051 0.000 1.030 260 S CA 1.423 59.609 58.200 -0.022 0.000 0.999 260 S CB -0.667 62.537 63.200 0.007 0.000 0.844 260 S HN 0.576 nan 8.310 nan 0.000 0.459 261 E N 1.195 121.362 120.200 -0.055 0.000 2.085 261 E HA -0.069 4.317 4.350 0.059 0.000 0.194 261 E C 2.044 178.598 176.600 -0.075 0.000 0.994 261 E CA 1.457 57.826 56.400 -0.051 0.000 0.801 261 E CB -0.428 29.254 29.700 -0.030 0.000 0.743 261 E HN 0.598 nan 8.360 nan 0.000 0.453 262 I N 1.232 121.667 120.570 -0.225 0.000 2.163 262 I HA -0.285 3.921 4.170 0.059 0.000 0.243 262 I C 2.142 178.219 176.117 -0.067 0.000 1.085 262 I CA 1.365 62.459 61.300 -0.343 0.000 1.347 262 I CB -0.338 37.285 38.000 -0.627 0.000 1.044 262 I HN 0.101 nan 8.210 nan 0.000 0.408 263 E N 0.634 120.792 120.200 -0.071 0.000 2.265 263 E HA -0.175 4.211 4.350 0.059 0.000 0.196 263 E C 2.111 178.666 176.600 -0.076 0.000 0.996 263 E CA 0.942 57.322 56.400 -0.034 0.000 0.832 263 E CB -0.050 29.635 29.700 -0.025 0.000 0.756 263 E HN 0.526 nan 8.360 nan 0.000 0.491 264 L N 0.244 121.392 121.223 -0.124 0.000 2.509 264 L HA -0.015 4.361 4.340 0.059 0.000 0.222 264 L C 2.126 178.856 176.870 -0.234 0.000 1.123 264 L CA 0.432 55.105 54.840 -0.280 0.000 0.856 264 L CB 0.003 41.823 42.059 -0.399 0.000 0.985 264 L HN 0.082 nan 8.230 nan 0.000 0.456 265 T N 0.375 114.905 114.554 -0.041 0.000 2.833 265 T HA -0.080 4.306 4.350 0.059 0.000 0.269 265 T C -0.739 173.886 174.700 -0.125 0.000 1.054 265 T CA 1.065 63.180 62.100 0.026 0.000 1.135 265 T CB -0.811 68.257 68.868 0.334 0.000 0.869 265 T HN 0.207 nan 8.240 nan 0.000 0.466 266 P HA 0.022 nan 4.420 nan 0.000 0.239 266 P C 1.093 178.169 177.300 -0.373 0.000 1.184 266 P CA 0.775 63.541 63.100 -0.556 0.000 0.760 266 P CB 0.011 31.063 31.700 -1.079 0.000 0.884 267 K N -0.744 119.510 120.400 -0.244 0.000 2.426 267 K HA 0.090 4.446 4.320 0.059 0.000 0.193 267 K C 1.068 177.664 176.600 -0.007 0.000 1.028 267 K CA 0.208 56.423 56.287 -0.120 0.000 1.047 267 K CB -0.643 31.742 32.500 -0.192 0.000 0.821 267 K HN 0.178 nan 8.250 nan 0.000 0.513 268 V N -0.557 119.341 119.914 -0.027 0.000 3.264 268 V HA 0.207 4.363 4.120 0.059 0.000 0.304 268 V C 1.066 177.198 176.094 0.064 0.000 1.086 268 V CA -0.458 61.872 62.300 0.049 0.000 1.090 268 V CB 0.946 32.790 31.823 0.036 0.000 1.112 268 V HN -0.116 nan 8.190 nan 0.000 0.472 269 K N 0.519 120.984 120.400 0.108 0.000 2.323 269 K HA 0.417 4.772 4.320 0.059 0.000 0.197 269 K C -0.174 176.473 176.600 0.078 0.000 1.043 269 K CA 0.555 56.903 56.287 0.102 0.000 0.997 269 K CB 0.033 32.635 32.500 0.170 0.000 0.807 269 K HN 0.651 nan 8.250 nan 0.000 0.497 270 L N 0.488 121.775 121.223 0.106 0.000 2.565 270 L HA 0.301 4.676 4.340 0.059 0.000 0.261 270 L C -1.876 175.039 176.870 0.074 0.000 0.932 270 L CA -0.359 54.532 54.840 0.085 0.000 0.878 270 L CB 1.905 44.033 42.059 0.115 0.000 1.333 270 L HN -0.047 nan 8.230 nan 0.000 0.409 271 N N 4.942 123.680 118.700 0.064 0.000 2.422 271 N HA 0.605 5.381 4.740 0.059 0.000 0.266 271 N C -1.251 174.306 175.510 0.078 0.000 1.007 271 N CA -0.511 52.551 53.050 0.020 0.000 0.941 271 N CB 1.178 39.647 38.487 -0.030 0.000 1.115 271 N HN 0.481 nan 8.380 nan 0.000 0.492 272 L N 3.241 124.484 121.223 0.032 0.000 2.264 272 L HA 0.400 4.776 4.340 0.059 0.000 0.287 272 L C -0.618 176.403 176.870 0.252 0.000 1.039 272 L CA -0.844 54.047 54.840 0.084 0.000 0.829 272 L CB 1.105 43.056 42.059 -0.179 0.000 1.211 272 L HN 0.227 nan 8.230 nan 0.000 0.427 273 V N 3.249 123.354 119.914 0.319 0.000 2.364 273 V HA 0.143 4.299 4.120 0.059 0.000 0.272 273 V C 0.732 176.876 176.094 0.083 0.000 1.036 273 V CA -0.285 62.110 62.300 0.159 0.000 0.880 273 V CB 1.183 33.082 31.823 0.127 0.000 0.991 273 V HN 0.759 nan 8.190 nan 0.000 0.460 274 H N 3.018 121.961 119.070 -0.213 0.000 2.297 274 H HA 0.061 4.652 4.556 0.057 0.000 0.317 274 H C 1.167 176.328 175.328 -0.278 0.000 1.062 274 H CA 0.915 56.660 56.048 -0.504 0.000 1.431 274 H CB 0.727 30.146 29.762 -0.572 0.000 1.452 274 H HN 0.617 nan 8.280 nan 0.000 0.565 275 C N 2.771 121.987 119.300 -0.140 0.000 2.459 275 C HA 0.018 4.514 4.460 0.059 0.000 0.358 275 C C 1.714 176.609 174.990 -0.158 0.000 1.162 275 C CA -0.453 58.479 59.018 -0.144 0.000 1.559 275 C CB -2.396 25.353 27.740 0.015 0.000 2.132 275 C HN 0.600 nan 8.230 nan 0.000 0.536 276 Y N 4.391 124.524 120.300 -0.278 0.000 2.181 276 Y HA -0.134 4.451 4.550 0.059 0.000 0.288 276 Y C 2.424 178.123 175.900 -0.334 0.000 1.146 276 Y CA 2.306 60.238 58.100 -0.279 0.000 1.164 276 Y CB -0.302 38.031 38.460 -0.211 0.000 0.982 276 Y HN 0.700 nan 8.280 nan 0.000 0.515 277 R N 0.864 121.221 120.500 -0.238 0.000 2.094 277 R HA -0.183 4.193 4.340 0.059 0.000 0.239 277 R C 2.459 178.543 176.300 -0.361 0.000 1.137 277 R CA 2.453 58.379 56.100 -0.290 0.000 0.943 277 R CB -1.066 29.227 30.300 -0.012 0.000 0.850 277 R HN 0.481 nan 8.270 nan 0.000 0.433 278 S N -1.742 113.758 115.700 -0.333 0.000 2.470 278 S HA 0.052 4.558 4.470 0.059 0.000 0.225 278 S C 1.459 175.927 174.600 -0.220 0.000 1.006 278 S CA 0.712 58.642 58.200 -0.450 0.000 0.934 278 S CB 0.304 63.055 63.200 -0.749 0.000 0.778 278 S HN 0.262 nan 8.310 nan 0.000 0.517 279 M N 1.962 121.355 119.600 -0.346 0.000 2.340 279 M HA 0.273 4.789 4.480 0.059 0.000 0.345 279 M C 1.010 176.949 176.300 -0.603 0.000 1.008 279 M CA 0.176 55.283 55.300 -0.323 0.000 0.987 279 M CB -0.286 32.151 32.600 -0.273 0.000 1.598 279 M HN 0.615 nan 8.290 nan 0.000 0.569 280 N N 0.246 118.374 118.700 -0.955 0.000 2.223 280 N HA -0.201 4.575 4.740 0.059 0.000 0.185 280 N C 1.296 176.263 175.510 -0.905 0.000 1.016 280 N CA 1.722 54.065 53.050 -1.178 0.000 0.863 280 N CB -0.506 37.039 38.487 -1.570 0.000 0.983 280 N HN 0.225 nan 8.380 nan 0.000 0.429 281 Y N 0.163 120.161 120.300 -0.504 0.000 2.114 281 Y HA -0.057 4.527 4.550 0.057 0.000 0.284 281 Y C 2.244 178.006 175.900 -0.230 0.000 1.143 281 Y CA 0.685 58.573 58.100 -0.352 0.000 1.135 281 Y CB -0.712 37.526 38.460 -0.370 0.000 0.980 281 Y HN 0.122 nan 8.280 nan 0.000 0.499 282 I N -0.550 119.984 120.570 -0.060 0.000 2.546 282 I HA -0.206 3.999 4.170 0.059 0.000 0.255 282 I C 2.136 178.140 176.117 -0.188 0.000 1.163 282 I CA 1.129 62.403 61.300 -0.043 0.000 1.457 282 I CB -0.429 37.556 38.000 -0.024 0.000 1.092 282 I HN 0.047 nan 8.210 nan 0.000 0.434 283 S N 0.371 115.794 115.700 -0.461 0.000 2.368 283 S HA -0.130 4.376 4.470 0.059 0.000 0.224 283 S C 2.053 176.328 174.600 -0.542 0.000 1.029 283 S CA 1.078 58.886 58.200 -0.654 0.000 0.988 283 S CB -0.284 62.205 63.200 -1.186 0.000 0.838 283 S HN 0.446 nan 8.310 nan 0.000 0.462 284 R N 0.243 120.468 120.500 -0.459 0.000 2.081 284 R HA -0.116 4.260 4.340 0.059 0.000 0.235 284 R C 2.337 178.649 176.300 0.020 0.000 1.131 284 R CA 1.618 57.670 56.100 -0.079 0.000 0.960 284 R CB -0.521 29.762 30.300 -0.028 0.000 0.856 284 R HN 0.523 nan 8.270 nan 0.000 0.436 285 H N 0.774 119.816 119.070 -0.047 0.000 2.319 285 H HA -0.066 4.526 4.556 0.060 0.000 0.299 285 H C 1.972 177.311 175.328 0.018 0.000 1.092 285 H CA 2.017 58.064 56.048 -0.001 0.000 1.302 285 H CB -0.058 29.716 29.762 0.021 0.000 1.373 285 H HN 0.055 nan 8.280 nan 0.000 0.497 286 M N -0.171 119.373 119.600 -0.093 0.000 2.229 286 M HA -0.119 4.396 4.480 0.059 0.000 0.264 286 M C 2.330 178.646 176.300 0.026 0.000 1.063 286 M CA 1.428 56.733 55.300 0.010 0.000 1.114 286 M CB -0.096 32.562 32.600 0.096 0.000 1.387 286 M HN 0.394 nan 8.290 nan 0.000 0.420 287 E N 0.870 121.100 120.200 0.050 0.000 2.051 287 E HA -0.207 4.179 4.350 0.059 0.000 0.192 287 E C 1.756 178.362 176.600 0.010 0.000 0.991 287 E CA 1.360 57.821 56.400 0.101 0.000 0.799 287 E CB 0.005 29.847 29.700 0.238 0.000 0.748 287 E HN 0.414 nan 8.360 nan 0.000 0.449 288 E N 0.499 120.672 120.200 -0.046 0.000 2.072 288 E HA -0.154 4.232 4.350 0.059 0.000 0.191 288 E C 2.079 178.571 176.600 -0.179 0.000 0.985 288 E CA 0.921 57.271 56.400 -0.085 0.000 0.801 288 E CB -0.065 29.601 29.700 -0.057 0.000 0.750 288 E HN 0.194 nan 8.360 nan 0.000 0.452 289 K N -0.643 119.534 120.400 -0.370 0.000 2.128 289 K HA -0.064 4.292 4.320 0.059 0.000 0.202 289 K C 1.387 177.677 176.600 -0.517 0.000 1.050 289 K CA 0.714 56.671 56.287 -0.550 0.000 0.966 289 K CB 0.144 32.066 32.500 -0.963 0.000 0.759 289 K HN 0.047 nan 8.250 nan 0.000 0.454 290 Y N -0.805 119.426 120.300 -0.115 0.000 2.444 290 Y HA 0.304 4.890 4.550 0.059 0.000 0.249 290 Y C 1.122 177.002 175.900 -0.033 0.000 1.134 290 Y CA 0.125 58.191 58.100 -0.057 0.000 1.261 290 Y CB 1.080 39.513 38.460 -0.046 0.000 1.143 290 Y HN 0.286 nan 8.280 nan 0.000 0.523 291 G N 1.252 110.097 108.800 0.076 0.000 2.153 291 G HA2 -0.307 3.688 3.960 0.059 0.000 0.252 291 G HA3 -0.307 3.688 3.960 0.059 0.000 0.252 291 G C -0.007 174.933 174.900 0.067 0.000 0.994 291 G CA 0.097 45.230 45.100 0.054 0.000 0.698 291 G HN 0.334 nan 8.290 nan 0.000 0.521 292 I N 2.729 123.359 120.570 0.099 0.000 2.352 292 I HA 0.264 4.470 4.170 0.059 0.000 0.290 292 I C -1.274 174.904 176.117 0.103 0.000 1.036 292 I CA -2.196 59.154 61.300 0.083 0.000 1.336 292 I CB 1.062 39.108 38.000 0.076 0.000 1.407 292 I HN -0.046 nan 8.210 nan 0.000 0.497 293 P HA 0.077 nan 4.420 nan 0.000 0.272 293 P C -1.277 176.105 177.300 0.137 0.000 1.230 293 P CA -0.176 62.946 63.100 0.037 0.000 0.788 293 P CB 0.668 32.333 31.700 -0.059 0.000 0.949 294 W N 2.389 123.661 121.300 -0.046 0.000 2.950 294 W HA 0.690 5.386 4.660 0.061 0.000 0.340 294 W C -1.487 175.018 176.519 -0.022 0.000 1.139 294 W CA -1.367 55.953 57.345 -0.043 0.000 1.188 294 W CB 1.054 30.478 29.460 -0.060 0.000 1.426 294 W HN 0.352 nan 8.180 nan 0.000 0.531 295 M N 0.653 120.386 119.600 0.222 0.000 2.470 295 M HA 0.537 5.052 4.480 0.059 0.000 0.285 295 M C -1.412 175.051 176.300 0.271 0.000 1.213 295 M CA -0.686 54.662 55.300 0.080 0.000 0.901 295 M CB 3.192 35.794 32.600 0.003 0.000 1.718 295 M HN 0.443 nan 8.290 nan 0.000 0.469 296 E N 1.952 122.281 120.200 0.216 0.000 2.331 296 E HA 0.526 4.912 4.350 0.059 0.000 0.272 296 E C -1.573 175.164 176.600 0.229 0.000 1.036 296 E CA -0.267 56.269 56.400 0.227 0.000 0.864 296 E CB 1.125 30.909 29.700 0.141 0.000 1.035 296 E HN 0.610 nan 8.360 nan 0.000 0.408 297 Y N 0.149 120.494 120.300 0.075 0.000 2.715 297 Y HA 0.642 5.228 4.550 0.061 0.000 0.331 297 Y C -1.285 174.686 175.900 0.118 0.000 1.197 297 Y CA -1.490 56.635 58.100 0.041 0.000 1.079 297 Y CB 1.463 39.892 38.460 -0.050 0.000 1.298 297 Y HN 0.336 nan 8.280 nan 0.000 0.477 298 N N 0.906 119.605 118.700 -0.003 0.000 2.542 298 N HA 0.244 5.020 4.740 0.059 0.000 0.288 298 N C -2.090 173.533 175.510 0.190 0.000 1.115 298 N CA -0.605 52.359 53.050 -0.144 0.000 0.924 298 N CB 0.761 38.943 38.487 -0.508 0.000 1.526 298 N HN 0.652 nan 8.380 nan 0.000 0.515 299 F N 2.585 122.457 119.950 -0.131 0.000 2.850 299 F HA 0.445 5.007 4.527 0.058 0.000 0.306 299 F C -0.368 175.122 175.800 -0.516 0.000 1.162 299 F CA -0.843 56.935 58.000 -0.370 0.000 1.327 299 F CB -0.465 38.261 39.000 -0.458 0.000 0.953 299 F HN 0.320 nan 8.300 nan 0.000 0.507 300 F N 0.777 120.637 119.950 -0.150 0.000 2.371 300 F HA 0.559 5.119 4.527 0.055 0.000 0.363 300 F C 0.931 176.493 175.800 -0.397 0.000 1.122 300 F CA -0.611 57.233 58.000 -0.260 0.000 1.129 300 F CB 0.534 39.383 39.000 -0.252 0.000 1.173 300 F HN 0.233 nan 8.300 nan 0.000 0.489 301 G N 5.063 113.677 108.800 -0.310 0.000 2.758 301 G HA2 -0.161 3.835 3.960 0.059 0.000 0.686 301 G HA3 -0.161 3.835 3.960 0.059 0.000 0.686 301 G C -2.170 172.265 174.900 -0.775 0.000 1.389 301 G CA -0.811 43.911 45.100 -0.630 0.000 0.845 301 G HN 0.406 nan 8.290 nan 0.000 0.572 302 P HA -0.081 nan 4.420 nan 0.000 0.217 302 P C 1.813 178.688 177.300 -0.707 0.000 1.151 302 P CA 2.283 64.799 63.100 -0.973 0.000 0.828 302 P CB -0.074 30.601 31.700 -1.709 0.000 0.788 303 T N 0.634 114.821 114.554 -0.612 0.000 2.708 303 T HA -0.098 4.287 4.350 0.059 0.000 0.266 303 T C 1.856 176.388 174.700 -0.280 0.000 1.037 303 T CA 1.354 63.226 62.100 -0.380 0.000 1.146 303 T CB -0.348 68.349 68.868 -0.286 0.000 0.865 303 T HN 0.123 nan 8.240 nan 0.000 0.435 304 K N 0.890 121.120 120.400 -0.284 0.000 2.057 304 K HA 0.016 4.372 4.320 0.059 0.000 0.206 304 K C 2.559 179.051 176.600 -0.179 0.000 1.050 304 K CA 1.140 57.307 56.287 -0.200 0.000 0.935 304 K CB -0.953 31.432 32.500 -0.191 0.000 0.715 304 K HN 0.314 nan 8.250 nan 0.000 0.439 305 T N 2.222 116.571 114.554 -0.342 0.000 2.708 305 T HA -0.069 4.317 4.350 0.059 0.000 0.266 305 T C 2.101 176.602 174.700 -0.331 0.000 1.037 305 T CA 1.102 62.900 62.100 -0.504 0.000 1.146 305 T CB -0.196 67.986 68.868 -1.144 0.000 0.865 305 T HN 0.114 nan 8.240 nan 0.000 0.435 306 I N 0.854 121.282 120.570 -0.237 0.000 2.179 306 I HA -0.173 4.033 4.170 0.059 0.000 0.242 306 I C 2.750 178.853 176.117 -0.023 0.000 1.088 306 I CA 1.408 62.676 61.300 -0.054 0.000 1.357 306 I CB -0.356 37.635 38.000 -0.016 0.000 1.051 306 I HN 0.337 nan 8.210 nan 0.000 0.409 307 E N 0.769 120.940 120.200 -0.048 0.000 2.085 307 E HA -0.216 4.170 4.350 0.059 0.000 0.194 307 E C 2.246 178.864 176.600 0.031 0.000 0.994 307 E CA 1.742 58.133 56.400 -0.014 0.000 0.801 307 E CB 0.100 29.777 29.700 -0.038 0.000 0.743 307 E HN 0.385 nan 8.360 nan 0.000 0.453 308 S N 0.696 116.439 115.700 0.072 0.000 2.356 308 S HA -0.132 4.374 4.470 0.059 0.000 0.223 308 S C 1.998 176.695 174.600 0.163 0.000 1.032 308 S CA 1.040 59.346 58.200 0.176 0.000 1.005 308 S CB -0.287 63.147 63.200 0.389 0.000 0.867 308 S HN 0.259 nan 8.310 nan 0.000 0.449 309 L N 0.939 122.251 121.223 0.148 0.000 2.013 309 L HA -0.176 4.200 4.340 0.059 0.000 0.212 309 L C 2.757 179.676 176.870 0.081 0.000 1.073 309 L CA 1.455 56.360 54.840 0.109 0.000 0.753 309 L CB -0.454 41.640 42.059 0.059 0.000 0.890 309 L HN 0.228 nan 8.230 nan 0.000 0.432 310 R N -0.394 120.145 120.500 0.064 0.000 2.081 310 R HA -0.125 4.250 4.340 0.059 0.000 0.235 310 R C 2.439 178.771 176.300 0.054 0.000 1.131 310 R CA 1.298 57.430 56.100 0.054 0.000 0.960 310 R CB -0.477 29.847 30.300 0.040 0.000 0.856 310 R HN 0.375 nan 8.270 nan 0.000 0.436 311 A N 1.063 123.913 122.820 0.050 0.000 1.902 311 A HA -0.137 4.219 4.320 0.059 0.000 0.217 311 A C 2.123 179.737 177.584 0.051 0.000 1.181 311 A CA 1.204 53.264 52.037 0.039 0.000 0.623 311 A CB -0.440 18.580 19.000 0.034 0.000 0.818 311 A HN 0.180 nan 8.150 nan 0.000 0.443 312 I N -0.281 120.333 120.570 0.073 0.000 2.202 312 I HA -0.261 3.945 4.170 0.059 0.000 0.242 312 I C 2.971 179.223 176.117 0.224 0.000 1.091 312 I CA 1.069 62.437 61.300 0.113 0.000 1.368 312 I CB -0.363 37.676 38.000 0.065 0.000 1.058 312 I HN 0.341 nan 8.210 nan 0.000 0.410 313 A N 0.759 123.686 122.820 0.178 0.000 1.978 313 A HA -0.170 4.185 4.320 0.059 0.000 0.220 313 A C 2.460 180.168 177.584 0.206 0.000 1.170 313 A CA 1.781 53.946 52.037 0.212 0.000 0.636 313 A CB -0.792 18.270 19.000 0.104 0.000 0.810 313 A HN 0.452 nan 8.150 nan 0.000 0.448 314 A N -0.723 122.163 122.820 0.109 0.000 2.121 314 A HA -0.066 4.289 4.320 0.059 0.000 0.218 314 A C 1.823 179.407 177.584 -0.001 0.000 1.154 314 A CA 1.405 53.472 52.037 0.050 0.000 0.679 314 A CB -0.222 18.790 19.000 0.020 0.000 0.795 314 A HN 0.322 nan 8.150 nan 0.000 0.458 315 K N -1.062 119.307 120.400 -0.052 0.000 2.432 315 K HA 0.176 4.531 4.320 0.059 0.000 0.196 315 K C -0.260 176.033 176.600 -0.512 0.000 1.038 315 K CA 0.381 56.484 56.287 -0.306 0.000 0.986 315 K CB -0.252 31.976 32.500 -0.453 0.000 0.782 315 K HN 0.541 nan 8.250 nan 0.000 0.485 316 F N 0.542 120.524 119.950 0.054 0.000 2.780 316 F HA 0.152 4.714 4.527 0.059 0.000 0.394 316 F C 0.833 176.688 175.800 0.092 0.000 1.244 316 F CA -1.373 56.691 58.000 0.108 0.000 1.133 316 F CB 0.228 39.322 39.000 0.156 0.000 1.528 316 F HN -0.129 nan 8.300 nan 0.000 0.496 317 D N -0.658 119.952 120.400 0.351 0.000 2.478 317 D HA 0.134 4.810 4.640 0.059 0.000 0.269 317 D C 0.533 176.912 176.300 0.132 0.000 1.232 317 D CA -0.329 53.792 54.000 0.202 0.000 1.059 317 D CB 0.199 41.130 40.800 0.218 0.000 1.104 317 D HN 0.590 nan 8.370 nan 0.000 0.566 318 E N -0.945 119.308 120.200 0.088 0.000 2.160 318 E HA -0.201 4.185 4.350 0.059 0.000 0.195 318 E C 1.918 178.539 176.600 0.034 0.000 0.991 318 E CA 1.457 57.890 56.400 0.054 0.000 0.810 318 E CB -0.020 29.705 29.700 0.042 0.000 0.742 318 E HN 0.559 nan 8.360 nan 0.000 0.466 319 S N 0.638 116.358 115.700 0.035 0.000 2.368 319 S HA -0.139 4.367 4.470 0.059 0.000 0.225 319 S C 1.954 176.506 174.600 -0.079 0.000 1.030 319 S CA 0.736 58.927 58.200 -0.015 0.000 0.999 319 S CB -0.194 62.999 63.200 -0.013 0.000 0.844 319 S HN 0.118 nan 8.310 nan 0.000 0.459 320 I N 2.351 122.860 120.570 -0.101 0.000 2.353 320 I HA -0.096 4.110 4.170 0.059 0.000 0.248 320 I C 2.764 178.856 176.117 -0.041 0.000 1.119 320 I CA 1.147 62.358 61.300 -0.149 0.000 1.417 320 I CB -1.737 36.156 38.000 -0.179 0.000 1.078 320 I HN 0.433 nan 8.210 nan 0.000 0.421 321 Q N 0.671 120.480 119.800 0.015 0.000 2.124 321 Q HA -0.232 4.144 4.340 0.059 0.000 0.202 321 Q C 2.256 178.263 176.000 0.012 0.000 0.977 321 Q CA 1.668 57.488 55.803 0.028 0.000 0.850 321 Q CB -0.196 28.567 28.738 0.043 0.000 0.901 321 Q HN 0.456 nan 8.270 nan 0.000 0.429 322 K N 1.368 121.769 120.400 0.001 0.000 2.026 322 K HA -0.171 4.185 4.320 0.059 0.000 0.208 322 K C 1.754 178.349 176.600 -0.009 0.000 1.048 322 K CA 1.285 57.570 56.287 -0.003 0.000 0.929 322 K CB 0.095 32.591 32.500 -0.007 0.000 0.713 322 K HN 0.003 nan 8.250 nan 0.000 0.439 323 K N 0.390 120.772 120.400 -0.029 0.000 2.097 323 K HA -0.162 4.194 4.320 0.059 0.000 0.206 323 K C 2.367 178.967 176.600 -0.000 0.000 1.049 323 K CA 1.282 57.552 56.287 -0.029 0.000 0.933 323 K CB -0.399 32.059 32.500 -0.070 0.000 0.717 323 K HN 0.305 nan 8.250 nan 0.000 0.442 324 C N 2.025 121.327 119.300 0.004 0.000 2.413 324 C HA -0.129 4.367 4.460 0.059 0.000 0.276 324 C C 2.405 177.428 174.990 0.054 0.000 1.236 324 C CA 1.167 60.206 59.018 0.036 0.000 1.735 324 C CB -0.596 27.167 27.740 0.038 0.000 2.031 324 C HN 0.406 nan 8.230 nan 0.000 0.474 325 E N 0.595 120.818 120.200 0.038 0.000 2.150 325 E HA -0.147 4.239 4.350 0.059 0.000 0.193 325 E C 2.019 178.640 176.600 0.035 0.000 0.985 325 E CA 1.210 57.634 56.400 0.040 0.000 0.814 325 E CB -0.526 29.191 29.700 0.027 0.000 0.752 325 E HN 0.755 nan 8.360 nan 0.000 0.466 326 E N 0.331 120.545 120.200 0.024 0.000 2.072 326 E HA -0.108 4.278 4.350 0.059 0.000 0.191 326 E C 2.209 178.830 176.600 0.034 0.000 0.985 326 E CA 0.928 57.336 56.400 0.013 0.000 0.801 326 E CB 0.051 29.751 29.700 -0.000 0.000 0.750 326 E HN 0.007 nan 8.360 nan 0.000 0.452 327 V N 1.464 121.426 119.914 0.081 0.000 2.295 327 V HA -0.270 3.886 4.120 0.059 0.000 0.246 327 V C 2.237 178.453 176.094 0.203 0.000 1.049 327 V CA 1.608 64.015 62.300 0.180 0.000 1.024 327 V CB -0.370 31.578 31.823 0.207 0.000 0.648 327 V HN 0.274 nan 8.190 nan 0.000 0.447 328 I N 0.363 121.023 120.570 0.151 0.000 2.286 328 I HA -0.251 3.955 4.170 0.059 0.000 0.248 328 I C 2.587 178.737 176.117 0.054 0.000 1.115 328 I CA 1.524 62.904 61.300 0.134 0.000 1.392 328 I CB -0.520 37.565 38.000 0.142 0.000 1.065 328 I HN 0.300 nan 8.210 nan 0.000 0.418 329 A N 0.537 123.369 122.820 0.020 0.000 1.969 329 A HA -0.226 4.130 4.320 0.059 0.000 0.218 329 A C 2.382 179.907 177.584 -0.098 0.000 1.169 329 A CA 1.625 53.641 52.037 -0.035 0.000 0.635 329 A CB -0.438 18.542 19.000 -0.032 0.000 0.810 329 A HN 0.376 nan 8.150 nan 0.000 0.445 330 K N -1.517 118.814 120.400 -0.116 0.000 2.057 330 K HA -0.164 4.191 4.320 0.059 0.000 0.207 330 K C 1.523 177.899 176.600 -0.373 0.000 1.049 330 K CA 1.720 57.852 56.287 -0.258 0.000 0.931 330 K CB -0.318 31.975 32.500 -0.344 0.000 0.714 330 K HN 0.511 nan 8.250 nan 0.000 0.440 331 Y N 0.979 121.119 120.300 -0.268 0.000 2.519 331 Y HA 0.036 4.622 4.550 0.060 0.000 0.287 331 Y C 2.172 177.816 175.900 -0.427 0.000 1.128 331 Y CA 0.685 58.537 58.100 -0.414 0.000 1.282 331 Y CB 0.052 37.949 38.460 -0.937 0.000 1.027 331 Y HN 0.085 nan 8.280 nan 0.000 0.551 332 K N 1.081 121.313 120.400 -0.280 0.000 2.034 332 K HA -0.202 4.154 4.320 0.059 0.000 0.214 332 K C -0.843 175.313 176.600 -0.740 0.000 1.051 332 K CA 2.012 57.962 56.287 -0.562 0.000 0.931 332 K CB -1.047 31.285 32.500 -0.279 0.000 0.715 332 K HN 0.164 nan 8.250 nan 0.000 0.446 333 P HA -0.142 nan 4.420 nan 0.000 0.218 333 P C 0.469 177.613 177.300 -0.262 0.000 1.149 333 P CA 1.420 64.325 63.100 -0.326 0.000 0.817 333 P CB -0.005 31.570 31.700 -0.208 0.000 0.785 334 E N 0.106 120.192 120.200 -0.190 0.000 2.028 334 E HA -0.146 4.240 4.350 0.059 0.000 0.191 334 E C 2.306 178.971 176.600 0.109 0.000 0.988 334 E CA 1.247 57.645 56.400 -0.004 0.000 0.799 334 E CB -0.720 29.037 29.700 0.096 0.000 0.755 334 E HN 0.503 nan 8.360 nan 0.000 0.447 335 W N 1.518 122.887 121.300 0.116 0.000 2.467 335 W HA -0.003 4.693 4.660 0.060 0.000 0.275 335 W C 1.177 177.814 176.519 0.197 0.000 1.239 335 W CA 0.490 57.975 57.345 0.233 0.000 1.266 335 W CB -0.441 29.156 29.460 0.229 0.000 1.112 335 W HN 0.018 nan 8.180 nan 0.000 0.576 336 E N 1.292 121.205 120.200 -0.477 0.000 2.110 336 E HA -0.132 4.253 4.350 0.059 0.000 0.193 336 E C 2.631 179.205 176.600 -0.043 0.000 0.988 336 E CA 1.494 57.678 56.400 -0.361 0.000 0.804 336 E CB -0.238 29.102 29.700 -0.599 0.000 0.745 336 E HN 0.302 nan 8.360 nan 0.000 0.458 337 A N 0.831 123.632 122.820 -0.032 0.000 1.930 337 A HA -0.123 4.232 4.320 0.059 0.000 0.217 337 A C 2.463 180.102 177.584 0.091 0.000 1.175 337 A CA 0.936 52.980 52.037 0.011 0.000 0.627 337 A CB -0.520 18.478 19.000 -0.003 0.000 0.815 337 A HN 0.101 nan 8.150 nan 0.000 0.443 338 V N -0.317 119.722 119.914 0.210 0.000 2.295 338 V HA -0.250 3.906 4.120 0.059 0.000 0.246 338 V C 2.586 178.867 176.094 0.311 0.000 1.049 338 V CA 2.084 64.558 62.300 0.290 0.000 1.024 338 V CB -0.852 31.168 31.823 0.329 0.000 0.648 338 V HN 0.374 nan 8.190 nan 0.000 0.447 339 V N 0.338 120.487 119.914 0.392 0.000 2.287 339 V HA -0.297 3.859 4.120 0.059 0.000 0.248 339 V C 2.727 178.932 176.094 0.184 0.000 1.053 339 V CA 2.148 64.657 62.300 0.349 0.000 1.027 339 V CB -1.224 30.860 31.823 0.434 0.000 0.646 339 V HN 0.574 nan 8.190 nan 0.000 0.447 340 A N -0.376 122.511 122.820 0.113 0.000 1.940 340 A HA -0.293 4.062 4.320 0.059 0.000 0.219 340 A C 2.353 179.924 177.584 -0.021 0.000 1.176 340 A CA 2.352 54.411 52.037 0.036 0.000 0.631 340 A CB -0.460 18.541 19.000 0.000 0.000 0.814 340 A HN 0.567 nan 8.150 nan 0.000 0.446 341 K N -2.263 118.088 120.400 -0.082 0.000 2.076 341 K HA -0.092 4.264 4.320 0.059 0.000 0.204 341 K C 1.558 177.961 176.600 -0.328 0.000 1.051 341 K CA 1.479 57.595 56.287 -0.285 0.000 0.949 341 K CB -0.191 31.994 32.500 -0.525 0.000 0.726 341 K HN 0.516 nan 8.250 nan 0.000 0.443 342 Y N -0.190 120.114 120.300 0.005 0.000 2.524 342 Y HA 0.201 4.788 4.550 0.062 0.000 0.270 342 Y C 2.234 178.137 175.900 0.004 0.000 1.094 342 Y CA 0.185 58.274 58.100 -0.019 0.000 1.276 342 Y CB 0.026 38.439 38.460 -0.079 0.000 1.130 342 Y HN -0.017 nan 8.280 nan 0.000 0.536 343 R N 0.846 121.448 120.500 0.171 0.000 2.091 343 R HA -0.137 4.239 4.340 0.059 0.000 0.238 343 R C -0.981 175.372 176.300 0.089 0.000 1.136 343 R CA 1.823 58.004 56.100 0.135 0.000 0.959 343 R CB -1.177 29.214 30.300 0.151 0.000 0.856 343 R HN 0.172 nan 8.270 nan 0.000 0.437 344 P HA -0.112 nan 4.420 nan 0.000 0.222 344 P C 0.277 177.601 177.300 0.040 0.000 1.147 344 P CA 1.332 64.456 63.100 0.041 0.000 0.790 344 P CB -0.009 31.703 31.700 0.020 0.000 0.780 345 R N -1.271 119.261 120.500 0.054 0.000 2.275 345 R HA 0.191 4.567 4.340 0.059 0.000 0.199 345 R C 1.501 177.835 176.300 0.057 0.000 0.989 345 R CA 0.668 56.803 56.100 0.059 0.000 1.016 345 R CB -0.164 30.190 30.300 0.089 0.000 0.918 345 R HN 0.280 nan 8.270 nan 0.000 0.473 346 L N -0.449 120.809 121.223 0.060 0.000 2.878 346 L HA 0.180 4.556 4.340 0.059 0.000 0.253 346 L C 0.260 177.156 176.870 0.044 0.000 1.135 346 L CA -0.289 54.578 54.840 0.045 0.000 0.943 346 L CB 0.499 42.585 42.059 0.044 0.000 1.307 346 L HN -0.021 nan 8.230 nan 0.000 0.545 347 E N 1.052 121.281 120.200 0.049 0.000 2.529 347 E HA 0.205 4.591 4.350 0.059 0.000 0.259 347 E C 1.273 177.890 176.600 0.028 0.000 0.966 347 E CA 1.313 57.740 56.400 0.045 0.000 0.937 347 E CB 0.413 30.140 29.700 0.044 0.000 0.923 347 E HN 0.312 nan 8.360 nan 0.000 0.468 348 G N 3.867 112.681 108.800 0.024 0.000 2.234 348 G HA2 -0.270 3.726 3.960 0.059 0.000 0.260 348 G HA3 -0.270 3.726 3.960 0.059 0.000 0.260 348 G C 0.011 174.908 174.900 -0.006 0.000 0.987 348 G CA 0.347 45.452 45.100 0.008 0.000 0.625 348 G HN 0.486 nan 8.290 nan 0.000 0.532 349 K N 0.831 121.228 120.400 -0.006 0.000 2.295 349 K HA 0.427 4.782 4.320 0.059 0.000 0.270 349 K C 0.732 177.301 176.600 -0.052 0.000 1.011 349 K CA -0.108 56.161 56.287 -0.030 0.000 0.953 349 K CB 0.657 33.140 32.500 -0.028 0.000 0.956 349 K HN 0.445 nan 8.250 nan 0.000 0.477 350 R N 0.817 121.269 120.500 -0.080 0.000 2.393 350 R HA 0.445 4.821 4.340 0.059 0.000 0.310 350 R C -0.565 175.640 176.300 -0.158 0.000 0.968 350 R CA -0.732 55.304 56.100 -0.106 0.000 0.867 350 R CB 1.334 31.581 30.300 -0.088 0.000 1.124 350 R HN 0.201 nan 8.270 nan 0.000 0.450 351 V N 3.943 123.730 119.914 -0.212 0.000 2.604 351 V HA 0.459 4.615 4.120 0.059 0.000 0.305 351 V C -0.152 175.806 176.094 -0.227 0.000 1.043 351 V CA -0.852 61.273 62.300 -0.291 0.000 0.888 351 V CB 1.995 33.488 31.823 -0.550 0.000 0.995 351 V HN 0.700 nan 8.190 nan 0.000 0.429 352 M N 4.884 124.375 119.600 -0.180 0.000 2.336 352 M HA 0.625 5.140 4.480 0.059 0.000 0.342 352 M C -1.129 175.164 176.300 -0.011 0.000 1.128 352 M CA -0.298 54.976 55.300 -0.043 0.000 1.016 352 M CB 1.765 34.374 32.600 0.015 0.000 1.665 352 M HN 0.428 nan 8.290 nan 0.000 0.445 353 L N 2.546 123.804 121.223 0.059 0.000 2.342 353 L HA 0.613 4.989 4.340 0.059 0.000 0.271 353 L C -1.433 175.561 176.870 0.207 0.000 1.008 353 L CA -0.955 53.905 54.840 0.033 0.000 0.818 353 L CB 1.778 43.769 42.059 -0.113 0.000 1.296 353 L HN 0.566 nan 8.230 nan 0.000 0.427 354 Y N 3.284 123.566 120.300 -0.031 0.000 2.298 354 Y HA 0.646 5.229 4.550 0.055 0.000 0.322 354 Y C -1.080 174.749 175.900 -0.118 0.000 1.138 354 Y CA -0.748 57.291 58.100 -0.102 0.000 1.127 354 Y CB 0.850 39.097 38.460 -0.354 0.000 1.178 354 Y HN 0.419 nan 8.280 nan 0.000 0.428 355 I N 2.025 122.178 120.570 -0.696 0.000 3.722 355 I HA 0.695 4.900 4.170 0.059 0.000 0.285 355 I C 0.833 176.545 176.117 -0.675 0.000 1.140 355 I CA -0.855 60.069 61.300 -0.627 0.000 1.178 355 I CB 0.933 38.608 38.000 -0.542 0.000 1.359 355 I HN 0.549 nan 8.210 nan 0.000 0.456 356 G N -0.371 108.120 108.800 -0.514 0.000 2.726 356 G HA2 0.370 4.365 3.960 0.059 0.000 0.221 356 G HA3 0.370 4.365 3.960 0.059 0.000 0.221 356 G C 0.918 175.187 174.900 -1.051 0.000 1.327 356 G CA 0.778 45.446 45.100 -0.719 0.000 0.884 356 G HN 0.819 nan 8.290 nan 0.000 0.581 357 G N -1.240 107.337 108.800 -0.371 0.000 3.738 357 G HA2 0.378 4.374 3.960 0.059 0.000 0.241 357 G HA3 0.378 4.374 3.960 0.059 0.000 0.241 357 G C 0.613 175.552 174.900 0.065 0.000 1.068 357 G CA 0.764 45.809 45.100 -0.091 0.000 0.899 357 G HN 0.442 nan 8.290 nan 0.000 0.519 358 L N -0.962 120.298 121.223 0.062 0.000 2.511 358 L HA 0.495 4.870 4.340 0.059 0.000 0.173 358 L C 2.191 179.006 176.870 -0.090 0.000 1.160 358 L CA 0.491 55.304 54.840 -0.045 0.000 0.964 358 L CB -0.429 41.529 42.059 -0.169 0.000 1.892 358 L HN -0.076 nan 8.230 nan 0.000 0.497 359 R N 0.616 121.046 120.500 -0.117 0.000 2.170 359 R HA -0.116 4.260 4.340 0.059 0.000 0.242 359 R C -0.925 175.212 176.300 -0.270 0.000 1.145 359 R CA 1.849 57.851 56.100 -0.163 0.000 0.984 359 R CB -1.461 28.765 30.300 -0.123 0.000 0.869 359 R HN 0.392 nan 8.270 nan 0.000 0.455 360 P HA -0.201 nan 4.420 nan 0.000 0.219 360 P C 0.728 177.750 177.300 -0.465 0.000 1.146 360 P CA 1.443 64.168 63.100 -0.625 0.000 0.808 360 P CB -0.014 30.914 31.700 -1.287 0.000 0.779 361 R N -2.750 117.568 120.500 -0.304 0.000 2.195 361 R HA 0.087 4.463 4.340 0.059 0.000 0.197 361 R C 1.846 178.118 176.300 -0.046 0.000 0.990 361 R CA 0.457 56.487 56.100 -0.117 0.000 1.048 361 R CB -1.173 29.128 30.300 0.001 0.000 0.997 361 R HN 0.102 nan 8.270 nan 0.000 0.502 362 H N 1.312 120.263 119.070 -0.199 0.000 2.457 362 H HA -0.008 4.584 4.556 0.060 0.000 0.294 362 H C 1.877 177.026 175.328 -0.299 0.000 1.064 362 H CA 1.697 57.636 56.048 -0.182 0.000 1.330 362 H CB 0.382 30.077 29.762 -0.110 0.000 1.395 362 H HN 0.208 nan 8.280 nan 0.000 0.541 363 V N -1.882 117.800 119.914 -0.388 0.000 3.623 363 V HA 0.042 4.198 4.120 0.059 0.000 0.271 363 V C 2.006 178.009 176.094 -0.151 0.000 1.248 363 V CA 0.527 62.509 62.300 -0.530 0.000 1.156 363 V CB -0.647 30.848 31.823 -0.546 0.000 0.870 363 V HN 0.260 nan 8.190 nan 0.000 0.453 364 I N 2.320 122.850 120.570 -0.068 0.000 2.208 364 I HA -0.121 4.085 4.170 0.059 0.000 0.245 364 I C 2.754 178.881 176.117 0.016 0.000 1.097 364 I CA 1.957 63.273 61.300 0.025 0.000 1.363 364 I CB -0.917 37.060 38.000 -0.037 0.000 1.051 364 I HN 0.450 nan 8.210 nan 0.000 0.413 365 G N 0.365 109.120 108.800 -0.074 0.000 2.422 365 G HA2 -0.214 3.781 3.960 0.059 0.000 0.218 365 G HA3 -0.214 3.781 3.960 0.059 0.000 0.218 365 G C 1.844 176.680 174.900 -0.107 0.000 1.146 365 G CA 0.819 45.862 45.100 -0.096 0.000 0.769 365 G HN 0.503 nan 8.290 nan 0.000 0.547 366 A N 0.038 122.754 122.820 -0.172 0.000 1.898 366 A HA 0.087 4.442 4.320 0.059 0.000 0.216 366 A C 2.182 179.795 177.584 0.047 0.000 1.181 366 A CA 1.319 53.235 52.037 -0.202 0.000 0.620 366 A CB -0.576 18.046 19.000 -0.630 0.000 0.819 366 A HN 0.355 nan 8.150 nan 0.000 0.442 367 Y N 0.509 120.893 120.300 0.140 0.000 2.165 367 Y HA -0.205 4.379 4.550 0.056 0.000 0.286 367 Y C 2.468 178.434 175.900 0.109 0.000 1.155 367 Y CA 1.867 60.080 58.100 0.189 0.000 1.164 367 Y CB -0.415 38.102 38.460 0.095 0.000 0.978 367 Y HN 0.440 nan 8.280 nan 0.000 0.513 368 E N -0.367 119.941 120.200 0.181 0.000 2.153 368 E HA -0.196 4.189 4.350 0.059 0.000 0.194 368 E C 1.393 178.047 176.600 0.091 0.000 0.988 368 E CA 1.154 57.614 56.400 0.100 0.000 0.811 368 E CB -0.157 29.567 29.700 0.040 0.000 0.746 368 E HN 0.477 nan 8.360 nan 0.000 0.466 369 D N 0.284 120.733 120.400 0.082 0.000 2.350 369 D HA -0.079 4.596 4.640 0.059 0.000 0.216 369 D C 1.225 177.674 176.300 0.247 0.000 0.968 369 D CA 0.803 54.857 54.000 0.090 0.000 0.894 369 D CB 0.198 40.947 40.800 -0.085 0.000 0.909 369 D HN 0.210 nan 8.370 nan 0.000 0.520 370 L N -0.969 120.408 121.223 0.258 0.000 2.818 370 L HA 0.278 4.653 4.340 0.059 0.000 0.243 370 L C 1.323 178.284 176.870 0.153 0.000 1.185 370 L CA -0.046 54.928 54.840 0.222 0.000 0.988 370 L CB 0.430 42.598 42.059 0.182 0.000 1.292 370 L HN -0.007 nan 8.230 nan 0.000 0.519 371 G N 0.306 109.186 108.800 0.133 0.000 2.148 371 G HA2 -0.307 3.689 3.960 0.059 0.000 0.254 371 G HA3 -0.307 3.689 3.960 0.059 0.000 0.254 371 G C 0.276 175.224 174.900 0.081 0.000 0.981 371 G CA 0.231 45.387 45.100 0.093 0.000 0.670 371 G HN 0.294 nan 8.290 nan 0.000 0.528 372 M N -0.098 119.569 119.600 0.112 0.000 2.359 372 M HA 0.522 5.038 4.480 0.059 0.000 0.322 372 M C 0.333 176.663 176.300 0.049 0.000 1.166 372 M CA -0.283 55.069 55.300 0.086 0.000 1.067 372 M CB 1.388 34.085 32.600 0.162 0.000 1.523 372 M HN 0.220 nan 8.290 nan 0.000 0.467 373 E N 1.115 121.306 120.200 -0.014 0.000 2.176 373 E HA 0.419 4.805 4.350 0.059 0.000 0.267 373 E C -1.694 174.843 176.600 -0.105 0.000 0.893 373 E CA -0.626 55.749 56.400 -0.041 0.000 0.761 373 E CB 1.749 31.425 29.700 -0.038 0.000 1.133 373 E HN 0.440 nan 8.360 nan 0.000 0.409 374 V N 6.094 125.942 119.914 -0.110 0.000 2.353 374 V HA 0.044 4.200 4.120 0.059 0.000 0.264 374 V C 1.182 177.210 176.094 -0.109 0.000 1.049 374 V CA -0.183 62.020 62.300 -0.162 0.000 0.896 374 V CB 0.775 32.499 31.823 -0.165 0.000 1.025 374 V HN 0.707 nan 8.190 nan 0.000 0.475 375 V N 2.259 122.112 119.914 -0.102 0.000 3.354 375 V HA 0.553 4.709 4.120 0.059 0.000 0.258 375 V C 0.812 176.878 176.094 -0.048 0.000 1.159 375 V CA 0.991 63.249 62.300 -0.070 0.000 1.125 375 V CB 0.016 31.799 31.823 -0.066 0.000 0.774 375 V HN 0.779 nan 8.190 nan 0.000 0.464 376 G N -1.314 107.468 108.800 -0.030 0.000 2.746 376 G HA2 0.565 4.560 3.960 0.059 0.000 0.297 376 G HA3 0.565 4.560 3.960 0.059 0.000 0.297 376 G C -1.289 173.584 174.900 -0.045 0.000 1.426 376 G CA 0.120 45.236 45.100 0.027 0.000 0.989 376 G HN 0.217 nan 8.290 nan 0.000 0.520 377 T N -0.898 113.468 114.554 -0.314 0.000 2.868 377 T HA 0.876 5.262 4.350 0.059 0.000 0.306 377 T C -0.171 174.038 174.700 -0.818 0.000 1.224 377 T CA 0.414 62.272 62.100 -0.404 0.000 1.012 377 T CB 1.811 70.489 68.868 -0.316 0.000 1.221 377 T HN 1.853 nan 8.240 nan 0.000 0.499 378 G N 1.027 109.511 108.800 -0.525 0.000 2.506 378 G HA2 0.584 4.580 3.960 0.059 0.000 0.292 378 G HA3 0.584 4.580 3.960 0.059 0.000 0.292 378 G C -2.569 172.209 174.900 -0.204 0.000 1.425 378 G CA -0.572 44.394 45.100 -0.223 0.000 0.788 378 G HN 0.605 nan 8.290 nan 0.000 0.490 379 Y N -0.259 120.048 120.300 0.012 0.000 2.477 379 Y HA 0.439 5.023 4.550 0.056 0.000 0.347 379 Y C 1.351 177.134 175.900 -0.196 0.000 0.981 379 Y CA -0.778 57.128 58.100 -0.323 0.000 1.033 379 Y CB 2.539 40.796 38.460 -0.338 0.000 1.245 379 Y HN 0.666 nan 8.280 nan 0.000 0.455 380 E N 1.547 121.534 120.200 -0.355 0.000 2.051 380 E HA -0.150 4.236 4.350 0.059 0.000 0.192 380 E C 0.232 176.880 176.600 0.080 0.000 0.991 380 E CA 1.917 58.282 56.400 -0.060 0.000 0.799 380 E CB -0.009 29.667 29.700 -0.040 0.000 0.748 380 E HN 0.687 nan 8.360 nan 0.000 0.449 381 F N -2.495 117.558 119.950 0.172 0.000 2.936 381 F HA 0.556 5.111 4.527 0.046 0.000 0.334 381 F C 0.143 176.054 175.800 0.186 0.000 1.170 381 F CA -0.902 57.194 58.000 0.160 0.000 1.104 381 F CB -0.378 38.684 39.000 0.105 0.000 1.216 381 F HN -0.192 nan 8.300 nan 0.000 0.518 382 A N 1.355 124.157 122.820 -0.031 0.000 2.475 382 A HA 0.357 4.713 4.320 0.059 0.000 0.239 382 A C -0.042 177.708 177.584 0.277 0.000 1.087 382 A CA 0.181 52.141 52.037 -0.129 0.000 0.779 382 A CB -0.101 18.239 19.000 -1.100 0.000 1.036 382 A HN 0.679 nan 8.150 nan 0.000 0.506 383 H N -0.484 118.577 119.070 -0.013 0.000 2.649 383 H HA 0.210 4.800 4.556 0.057 0.000 0.337 383 H C 0.518 175.927 175.328 0.135 0.000 1.282 383 H CA -0.675 55.435 56.048 0.104 0.000 1.333 383 H CB 1.082 30.908 29.762 0.108 0.000 1.787 383 H HN 0.795 nan 8.280 nan 0.000 0.632 384 N N 0.385 119.256 118.700 0.284 0.000 2.309 384 N HA -0.168 4.608 4.740 0.059 0.000 0.182 384 N C 1.166 176.768 175.510 0.153 0.000 1.018 384 N CA 1.229 54.416 53.050 0.228 0.000 0.876 384 N CB -0.010 38.549 38.487 0.119 0.000 0.972 384 N HN 0.569 nan 8.380 nan 0.000 0.434 385 D N 0.338 120.813 120.400 0.124 0.000 2.178 385 D HA -0.173 4.503 4.640 0.059 0.000 0.201 385 D C 0.926 177.180 176.300 -0.077 0.000 0.980 385 D CA 1.148 55.172 54.000 0.041 0.000 0.842 385 D CB -0.379 40.476 40.800 0.092 0.000 0.948 385 D HN 0.207 nan 8.370 nan 0.000 0.472 386 D N -0.122 120.210 120.400 -0.114 0.000 2.097 386 D HA -0.149 4.526 4.640 0.059 0.000 0.197 386 D C 1.970 178.081 176.300 -0.315 0.000 0.984 386 D CA 0.921 54.728 54.000 -0.320 0.000 0.826 386 D CB -0.482 39.931 40.800 -0.644 0.000 0.973 386 D HN 0.312 nan 8.370 nan 0.000 0.460 387 Y N 1.797 122.012 120.300 -0.141 0.000 2.274 387 Y HA -0.149 4.436 4.550 0.059 0.000 0.290 387 Y C 2.146 178.026 175.900 -0.033 0.000 1.145 387 Y CA 0.910 58.982 58.100 -0.047 0.000 1.203 387 Y CB -0.276 38.164 38.460 -0.033 0.000 0.984 387 Y HN -0.094 nan 8.280 nan 0.000 0.533 388 D N -0.163 120.280 120.400 0.071 0.000 2.149 388 D HA -0.141 4.535 4.640 0.059 0.000 0.198 388 D C 1.969 178.257 176.300 -0.021 0.000 0.990 388 D CA 1.224 55.236 54.000 0.020 0.000 0.839 388 D CB -0.259 40.536 40.800 -0.009 0.000 0.948 388 D HN 0.333 nan 8.370 nan 0.000 0.460 389 R N -0.402 120.060 120.500 -0.063 0.000 2.276 389 R HA 0.067 4.442 4.340 0.059 0.000 0.203 389 R C 1.773 178.054 176.300 -0.033 0.000 1.017 389 R CA 0.758 56.812 56.100 -0.077 0.000 1.010 389 R CB 0.156 30.371 30.300 -0.141 0.000 0.900 389 R HN 0.079 nan 8.270 nan 0.000 0.469 390 T N 0.409 114.964 114.554 0.000 0.000 3.031 390 T HA 0.088 4.473 4.350 0.059 0.000 0.254 390 T C 1.727 176.439 174.700 0.019 0.000 1.060 390 T CA 0.468 62.582 62.100 0.023 0.000 1.135 390 T CB 0.124 69.040 68.868 0.081 0.000 0.896 390 T HN 0.097 nan 8.240 nan 0.000 0.472 391 M N 1.643 121.262 119.600 0.031 0.000 2.159 391 M HA -0.111 4.405 4.480 0.059 0.000 0.263 391 M C 2.145 178.443 176.300 -0.004 0.000 1.063 391 M CA 1.623 56.935 55.300 0.021 0.000 1.110 391 M CB -0.488 32.131 32.600 0.031 0.000 1.374 391 M HN 0.263 nan 8.290 nan 0.000 0.411 392 K N -0.531 119.862 120.400 -0.012 0.000 2.366 392 K HA -0.008 4.348 4.320 0.059 0.000 0.198 392 K C 1.389 177.973 176.600 -0.027 0.000 1.044 392 K CA 0.700 56.974 56.287 -0.021 0.000 0.973 392 K CB -0.109 32.376 32.500 -0.026 0.000 0.767 392 K HN 0.235 nan 8.250 nan 0.000 0.475 393 E N 0.336 120.519 120.200 -0.029 0.000 2.299 393 E HA 0.085 4.471 4.350 0.059 0.000 0.193 393 E C 0.524 177.100 176.600 -0.040 0.000 0.998 393 E CA 0.519 56.896 56.400 -0.038 0.000 0.851 393 E CB 0.194 29.869 29.700 -0.042 0.000 0.795 393 E HN 0.276 nan 8.360 nan 0.000 0.492 394 M N 0.323 119.901 119.600 -0.037 0.000 2.409 394 M HA 0.330 4.846 4.480 0.059 0.000 0.329 394 M C 0.804 177.083 176.300 -0.034 0.000 1.180 394 M CA -0.455 54.819 55.300 -0.043 0.000 1.053 394 M CB 1.078 33.650 32.600 -0.047 0.000 1.586 394 M HN -0.136 nan 8.290 nan 0.000 0.461 395 G N 0.729 109.507 108.800 -0.037 0.000 2.599 395 G HA2 0.177 4.172 3.960 0.059 0.000 0.264 395 G HA3 0.177 4.172 3.960 0.059 0.000 0.264 395 G C -0.694 174.189 174.900 -0.029 0.000 1.200 395 G CA -0.369 44.713 45.100 -0.030 0.000 0.896 395 G HN 0.733 nan 8.290 nan 0.000 0.536 396 D N -1.211 119.175 120.400 -0.024 0.000 2.455 396 D HA 0.253 4.929 4.640 0.059 0.000 0.241 396 D C 0.958 177.243 176.300 -0.025 0.000 1.138 396 D CA 1.107 55.094 54.000 -0.022 0.000 0.877 396 D CB 0.421 41.210 40.800 -0.018 0.000 1.187 396 D HN 0.335 nan 8.370 nan 0.000 0.451 397 S N 0.246 115.930 115.700 -0.026 0.000 3.361 397 S HA -0.192 4.314 4.470 0.059 0.000 0.288 397 S C 0.453 175.030 174.600 -0.038 0.000 1.269 397 S CA 0.959 59.141 58.200 -0.029 0.000 0.976 397 S CB -2.462 60.724 63.200 -0.025 0.000 1.162 397 S HN 0.849 nan 8.310 nan 0.000 0.643 398 T N -0.142 114.387 114.554 -0.042 0.000 2.849 398 T HA 0.680 5.066 4.350 0.059 0.000 0.284 398 T C -0.009 174.655 174.700 -0.061 0.000 1.004 398 T CA -0.866 61.203 62.100 -0.052 0.000 1.021 398 T CB 1.267 70.102 68.868 -0.056 0.000 1.013 398 T HN 0.252 nan 8.240 nan 0.000 0.527 399 L N 1.270 122.452 121.223 -0.068 0.000 2.307 399 L HA 0.621 4.997 4.340 0.059 0.000 0.282 399 L C -1.079 175.717 176.870 -0.123 0.000 1.051 399 L CA -0.725 54.067 54.840 -0.080 0.000 0.804 399 L CB 0.524 42.529 42.059 -0.090 0.000 1.197 399 L HN 0.673 nan 8.230 nan 0.000 0.431 400 L N 6.157 127.310 121.223 -0.117 0.000 2.341 400 L HA 0.524 4.899 4.340 0.059 0.000 0.278 400 L C -1.443 175.385 176.870 -0.069 0.000 1.005 400 L CA -0.869 53.863 54.840 -0.181 0.000 0.818 400 L CB 1.549 43.589 42.059 -0.031 0.000 1.259 400 L HN 0.635 nan 8.230 nan 0.000 0.418 401 Y N -0.494 119.921 120.300 0.193 0.000 2.361 401 Y HA 0.564 5.147 4.550 0.056 0.000 0.328 401 Y C -1.050 175.063 175.900 0.354 0.000 1.044 401 Y CA -1.626 56.617 58.100 0.239 0.000 1.085 401 Y CB 1.111 39.728 38.460 0.263 0.000 1.194 401 Y HN 0.467 nan 8.280 nan 0.000 0.438 402 D N 2.850 123.511 120.400 0.435 0.000 2.233 402 D HA 0.267 4.942 4.640 0.059 0.000 0.240 402 D C -0.335 176.213 176.300 0.412 0.000 1.074 402 D CA 0.013 54.301 54.000 0.480 0.000 0.838 402 D CB 0.942 41.950 40.800 0.347 0.000 1.124 402 D HN 0.726 nan 8.370 nan 0.000 0.475 403 D N 2.695 123.352 120.400 0.428 0.000 2.697 403 D HA -0.201 4.474 4.640 0.059 0.000 0.238 403 D C -0.743 175.664 176.300 0.179 0.000 1.152 403 D CA 0.291 54.470 54.000 0.298 0.000 0.666 403 D CB -0.877 40.008 40.800 0.142 0.000 1.037 403 D HN 0.178 nan 8.370 nan 0.000 0.423 404 V N 1.090 121.069 119.914 0.108 0.000 2.872 404 V HA 0.302 4.457 4.120 0.059 0.000 0.307 404 V C 1.331 177.376 176.094 -0.080 0.000 1.072 404 V CA 0.767 63.025 62.300 -0.071 0.000 1.148 404 V CB 1.105 32.665 31.823 -0.437 0.000 0.954 404 V HN 0.542 nan 8.190 nan 0.000 0.490 405 T N 3.241 117.793 114.554 -0.003 0.000 2.899 405 T HA 0.430 4.816 4.350 0.059 0.000 0.284 405 T C 1.315 176.042 174.700 0.046 0.000 1.004 405 T CA -0.059 62.074 62.100 0.054 0.000 1.043 405 T CB 1.394 70.353 68.868 0.152 0.000 1.013 405 T HN 0.915 nan 8.240 nan 0.000 0.518 406 G N -0.065 108.788 108.800 0.087 0.000 2.440 406 G HA2 -0.222 3.773 3.960 0.059 0.000 0.218 406 G HA3 -0.222 3.773 3.960 0.059 0.000 0.218 406 G C 1.138 176.090 174.900 0.086 0.000 1.154 406 G CA 0.862 46.024 45.100 0.103 0.000 0.767 406 G HN 0.867 nan 8.290 nan 0.000 0.552 407 Y N 1.436 121.726 120.300 -0.017 0.000 2.145 407 Y HA -0.117 4.467 4.550 0.058 0.000 0.286 407 Y C 2.754 178.544 175.900 -0.183 0.000 1.145 407 Y CA 2.278 60.331 58.100 -0.078 0.000 1.148 407 Y CB -0.260 38.163 38.460 -0.060 0.000 0.981 407 Y HN 0.363 nan 8.280 nan 0.000 0.507 408 E N -0.675 119.382 120.200 -0.239 0.000 2.058 408 E HA -0.237 4.149 4.350 0.059 0.000 0.194 408 E C 2.005 178.115 176.600 -0.816 0.000 0.997 408 E CA 1.534 57.522 56.400 -0.687 0.000 0.801 408 E CB -0.501 28.929 29.700 -0.451 0.000 0.746 408 E HN 0.474 nan 8.360 nan 0.000 0.450 409 F N 1.909 121.556 119.950 -0.505 0.000 2.134 409 F HA -0.171 4.392 4.527 0.059 0.000 0.299 409 F C 2.259 177.972 175.800 -0.145 0.000 1.097 409 F CA 1.640 59.441 58.000 -0.331 0.000 1.264 409 F CB -0.174 38.703 39.000 -0.205 0.000 1.001 409 F HN -0.019 nan 8.300 nan 0.000 0.479 410 E N -0.202 119.937 120.200 -0.103 0.000 2.051 410 E HA -0.214 4.172 4.350 0.059 0.000 0.192 410 E C 2.057 178.521 176.600 -0.227 0.000 0.991 410 E CA 1.439 57.782 56.400 -0.095 0.000 0.799 410 E CB -0.061 29.557 29.700 -0.137 0.000 0.748 410 E HN 0.329 nan 8.360 nan 0.000 0.449 411 E N -0.035 119.908 120.200 -0.429 0.000 2.106 411 E HA -0.144 4.242 4.350 0.059 0.000 0.192 411 E C 1.936 178.426 176.600 -0.184 0.000 0.984 411 E CA 0.655 56.821 56.400 -0.390 0.000 0.806 411 E CB -0.277 29.045 29.700 -0.629 0.000 0.750 411 E HN 0.323 nan 8.360 nan 0.000 0.458 412 F N 0.623 120.448 119.950 -0.208 0.000 2.146 412 F HA -0.126 4.436 4.527 0.058 0.000 0.298 412 F C 2.506 178.185 175.800 -0.201 0.000 1.096 412 F CA 0.325 58.222 58.000 -0.172 0.000 1.275 412 F CB -1.218 37.675 39.000 -0.177 0.000 1.008 412 F HN -0.152 nan 8.300 nan 0.000 0.480 413 V N 0.069 119.911 119.914 -0.121 0.000 2.407 413 V HA -0.289 3.866 4.120 0.059 0.000 0.248 413 V C 2.289 178.322 176.094 -0.101 0.000 1.055 413 V CA 1.760 63.935 62.300 -0.209 0.000 1.049 413 V CB -0.631 30.948 31.823 -0.405 0.000 0.662 413 V HN 0.264 nan 8.190 nan 0.000 0.455 414 K N -0.283 120.075 120.400 -0.069 0.000 2.097 414 K HA -0.215 4.141 4.320 0.059 0.000 0.206 414 K C 2.372 178.950 176.600 -0.036 0.000 1.049 414 K CA 1.518 57.776 56.287 -0.048 0.000 0.933 414 K CB -0.176 32.290 32.500 -0.058 0.000 0.717 414 K HN 0.192 nan 8.250 nan 0.000 0.442 415 R N 1.255 121.742 120.500 -0.022 0.000 2.066 415 R HA 0.082 4.457 4.340 0.059 0.000 0.224 415 R C 1.812 178.100 176.300 -0.020 0.000 1.122 415 R CA 1.214 57.309 56.100 -0.009 0.000 0.974 415 R CB -0.277 30.035 30.300 0.020 0.000 0.871 415 R HN 0.116 nan 8.270 nan 0.000 0.435 416 I N 0.936 121.490 120.570 -0.028 0.000 2.500 416 I HA -0.085 4.121 4.170 0.059 0.000 0.252 416 I C 0.140 176.221 176.117 -0.060 0.000 1.142 416 I CA 0.610 61.883 61.300 -0.044 0.000 1.451 416 I CB -0.121 37.849 38.000 -0.049 0.000 1.093 416 I HN 0.145 nan 8.210 nan 0.000 0.430 417 K N 0.517 120.874 120.400 -0.072 0.000 3.419 417 K HA -0.144 4.212 4.320 0.059 0.000 0.272 417 K C -2.235 174.308 176.600 -0.095 0.000 0.973 417 K CA -0.235 56.006 56.287 -0.077 0.000 0.749 417 K CB -1.680 30.788 32.500 -0.053 0.000 1.403 417 K HN 0.315 nan 8.250 nan 0.000 0.456 418 P HA -0.017 nan 4.420 nan 0.000 0.270 418 P C 0.061 177.271 177.300 -0.149 0.000 1.223 418 P CA 0.005 63.021 63.100 -0.140 0.000 0.785 418 P CB 0.611 32.205 31.700 -0.178 0.000 0.923 419 D N -0.087 120.226 120.400 -0.144 0.000 2.277 419 D HA 0.028 4.703 4.640 0.059 0.000 0.208 419 D C 0.572 176.748 176.300 -0.207 0.000 0.962 419 D CA 1.203 55.110 54.000 -0.155 0.000 0.865 419 D CB 0.222 40.952 40.800 -0.115 0.000 0.939 419 D HN 0.163 nan 8.370 nan 0.000 0.510 420 L N 0.138 121.233 121.223 -0.213 0.000 2.506 420 L HA 0.417 4.792 4.340 0.059 0.000 0.257 420 L C -1.890 174.826 176.870 -0.256 0.000 0.964 420 L CA -0.625 54.075 54.840 -0.234 0.000 0.836 420 L CB 2.505 44.447 42.059 -0.196 0.000 1.384 420 L HN -0.263 nan 8.230 nan 0.000 0.410 421 I N 2.638 123.039 120.570 -0.282 0.000 2.509 421 I HA 0.669 4.875 4.170 0.059 0.000 0.293 421 I C 0.143 175.935 176.117 -0.540 0.000 1.020 421 I CA -0.619 60.480 61.300 -0.335 0.000 1.088 421 I CB 2.192 39.999 38.000 -0.321 0.000 1.267 421 I HN 0.776 nan 8.210 nan 0.000 0.430 422 G N 3.245 111.812 108.800 -0.388 0.000 2.588 422 G HA2 0.588 4.584 3.960 0.059 0.000 0.312 422 G HA3 0.588 4.584 3.960 0.059 0.000 0.312 422 G C -0.768 174.006 174.900 -0.211 0.000 1.257 422 G CA -0.124 44.762 45.100 -0.357 0.000 0.994 422 G HN 0.569 nan 8.290 nan 0.000 0.498 423 S N 0.896 116.454 115.700 -0.238 0.000 3.211 423 S HA 0.861 5.367 4.470 0.059 0.000 0.320 423 S C 0.379 175.289 174.600 0.517 0.000 1.225 423 S CA 0.219 58.572 58.200 0.254 0.000 1.044 423 S CB 0.713 64.220 63.200 0.512 0.000 1.410 423 S HN 1.075 nan 8.310 nan 0.000 0.640 424 G N 0.523 109.701 108.800 0.629 0.000 2.887 424 G HA2 0.540 4.536 3.960 0.059 0.000 0.277 424 G HA3 0.540 4.536 3.960 0.059 0.000 0.277 424 G C 0.439 175.509 174.900 0.283 0.000 1.346 424 G CA -0.345 45.012 45.100 0.429 0.000 1.058 424 G HN 0.595 nan 8.290 nan 0.000 0.535 425 I N -0.540 120.093 120.570 0.104 0.000 2.394 425 I HA -0.008 4.197 4.170 0.059 0.000 0.251 425 I C 2.430 178.571 176.117 0.040 0.000 1.136 425 I CA 1.409 62.738 61.300 0.048 0.000 1.425 425 I CB -0.031 38.032 38.000 0.106 0.000 1.079 425 I HN 0.477 nan 8.210 nan 0.000 0.425 426 K N -0.078 120.373 120.400 0.086 0.000 2.365 426 K HA -0.100 4.255 4.320 0.059 0.000 0.199 426 K C 1.542 178.194 176.600 0.087 0.000 1.045 426 K CA 1.043 57.390 56.287 0.099 0.000 0.962 426 K CB 0.044 32.606 32.500 0.104 0.000 0.759 426 K HN 0.319 nan 8.250 nan 0.000 0.469 427 E N 0.591 120.855 120.200 0.106 0.000 2.290 427 E HA -0.012 4.373 4.350 0.059 0.000 0.197 427 E C 1.543 177.966 176.600 -0.294 0.000 0.948 427 E CA 0.362 56.860 56.400 0.163 0.000 0.895 427 E CB 0.188 30.266 29.700 0.630 0.000 0.865 427 E HN 0.117 nan 8.360 nan 0.000 0.486 428 K N 0.394 120.287 120.400 -0.845 0.000 2.015 428 K HA -0.193 4.162 4.320 0.059 0.000 0.216 428 K C 1.265 177.288 176.600 -0.962 0.000 1.052 428 K CA 1.734 56.945 56.287 -1.793 0.000 0.937 428 K CB -0.237 31.390 32.500 -1.456 0.000 0.719 428 K HN 0.078 nan 8.250 nan 0.000 0.446 429 F N 0.838 120.613 119.950 -0.292 0.000 2.456 429 F HA 0.046 4.597 4.527 0.039 0.000 0.298 429 F C 1.949 177.646 175.800 -0.172 0.000 1.104 429 F CA 0.441 58.349 58.000 -0.154 0.000 1.435 429 F CB -0.227 38.722 39.000 -0.084 0.000 1.078 429 F HN 0.021 nan 8.300 nan 0.000 0.546 430 I N -0.944 119.514 120.570 -0.187 0.000 2.142 430 I HA -0.304 3.902 4.170 0.059 0.000 0.240 430 I C 2.046 177.898 176.117 -0.442 0.000 1.078 430 I CA 1.559 62.625 61.300 -0.389 0.000 1.343 430 I CB -0.500 37.089 38.000 -0.685 0.000 1.046 430 I HN -0.011 nan 8.210 nan 0.000 0.405 431 F N 0.783 120.695 119.950 -0.062 0.000 2.367 431 F HA -0.093 4.466 4.527 0.053 0.000 0.298 431 F C 2.627 178.447 175.800 0.034 0.000 1.094 431 F CA 0.826 58.816 58.000 -0.017 0.000 1.409 431 F CB -0.734 38.299 39.000 0.056 0.000 1.064 431 F HN 0.072 nan 8.300 nan 0.000 0.528 432 Q N 0.438 120.349 119.800 0.185 0.000 2.124 432 Q HA -0.206 4.170 4.340 0.059 0.000 0.202 432 Q C 2.055 178.239 176.000 0.306 0.000 0.977 432 Q CA 1.375 57.388 55.803 0.350 0.000 0.850 432 Q CB -0.273 28.695 28.738 0.383 0.000 0.901 432 Q HN 0.413 nan 8.270 nan 0.000 0.429 433 K N 0.300 120.793 120.400 0.156 0.000 2.152 433 K HA -0.099 4.257 4.320 0.059 0.000 0.206 433 K C 1.761 178.419 176.600 0.097 0.000 1.048 433 K CA 1.164 57.514 56.287 0.105 0.000 0.933 433 K CB -0.044 32.478 32.500 0.037 0.000 0.721 433 K HN 0.243 nan 8.250 nan 0.000 0.447 434 M N -0.484 119.168 119.600 0.086 0.000 2.659 434 M HA 0.054 4.570 4.480 0.059 0.000 0.243 434 M C 0.790 177.157 176.300 0.111 0.000 1.111 434 M CA 0.686 56.033 55.300 0.079 0.000 1.070 434 M CB 0.526 33.175 32.600 0.081 0.000 1.525 434 M HN 0.406 nan 8.290 nan 0.000 0.517 435 G N 1.725 110.642 108.800 0.195 0.000 2.136 435 G HA2 -0.233 3.762 3.960 0.059 0.000 0.242 435 G HA3 -0.233 3.762 3.960 0.059 0.000 0.242 435 G C -0.026 174.859 174.900 -0.025 0.000 0.989 435 G CA -0.345 44.908 45.100 0.256 0.000 0.682 435 G HN 0.487 nan 8.290 nan 0.000 0.522 436 I N 1.433 121.915 120.570 -0.146 0.000 2.312 436 I HA 0.288 4.494 4.170 0.059 0.000 0.290 436 I C -2.014 173.704 176.117 -0.665 0.000 1.008 436 I CA -2.510 58.590 61.300 -0.334 0.000 1.226 436 I CB 1.633 39.568 38.000 -0.109 0.000 1.371 436 I HN -0.174 nan 8.210 nan 0.000 0.468 437 P HA -0.057 nan 4.420 nan 0.000 0.263 437 P C -1.001 176.171 177.300 -0.213 0.000 1.175 437 P CA 0.449 62.995 63.100 -0.924 0.000 0.761 437 P CB 0.221 31.467 31.700 -0.756 0.000 0.794 438 F N 3.790 123.674 119.950 -0.109 0.000 2.547 438 F HA 0.521 5.079 4.527 0.051 0.000 0.316 438 F C -0.430 175.414 175.800 0.073 0.000 1.121 438 F CA -0.804 57.201 58.000 0.008 0.000 0.911 438 F CB 1.596 40.641 39.000 0.074 0.000 1.179 438 F HN 0.046 nan 8.300 nan 0.000 0.443 439 R N 4.121 124.443 120.500 -0.298 0.000 2.534 439 R HA 0.265 4.640 4.340 0.059 0.000 0.301 439 R C -0.919 175.298 176.300 -0.138 0.000 0.961 439 R CA -0.822 55.248 56.100 -0.051 0.000 0.871 439 R CB 1.787 32.096 30.300 0.015 0.000 1.170 439 R HN 0.767 nan 8.270 nan 0.000 0.446 440 E N 3.276 123.599 120.200 0.205 0.000 2.299 440 E HA 0.056 4.441 4.350 0.059 0.000 0.272 440 E C 0.536 177.302 176.600 0.276 0.000 1.043 440 E CA 0.221 56.780 56.400 0.265 0.000 0.895 440 E CB 0.711 30.524 29.700 0.189 0.000 1.011 440 E HN 0.200 nan 8.360 nan 0.000 0.432 441 M N 2.621 122.368 119.600 0.243 0.000 2.405 441 M HA 0.095 4.611 4.480 0.059 0.000 0.292 441 M C 0.671 176.920 176.300 -0.086 0.000 1.111 441 M CA 0.293 55.774 55.300 0.301 0.000 0.979 441 M CB -0.257 32.478 32.600 0.224 0.000 1.426 441 M HN 0.565 nan 8.290 nan 0.000 0.509 442 H N -0.768 118.208 119.070 -0.156 0.000 2.348 442 H HA 0.158 4.788 4.556 0.124 0.000 0.313 442 H C 1.825 176.800 175.328 -0.589 0.000 1.051 442 H CA 1.486 57.321 56.048 -0.355 0.000 1.420 442 H CB 0.049 29.716 29.762 -0.159 0.000 1.484 442 H HN 0.352 nan 8.280 nan 0.000 0.609 443 S N -0.251 115.331 115.700 -0.198 0.000 2.562 443 S HA -0.113 4.392 4.470 0.059 0.000 0.221 443 S C 0.358 174.818 174.600 -0.234 0.000 0.975 443 S CA 0.011 58.048 58.200 -0.272 0.000 0.918 443 S CB -0.823 62.259 63.200 -0.197 0.000 0.772 443 S HN 0.688 nan 8.310 nan 0.000 0.531 444 W N 1.052 122.235 121.300 -0.195 0.000 3.834 444 W HA -0.208 4.502 4.660 0.085 0.000 0.320 444 W C -0.061 176.315 176.519 -0.239 0.000 1.201 444 W CA 0.004 57.172 57.345 -0.295 0.000 0.701 444 W CB -2.545 26.527 29.460 -0.645 0.000 2.264 444 W HN 0.294 nan 8.180 nan 0.000 1.413 445 D N -0.974 119.329 120.400 -0.162 0.000 2.751 445 D HA -0.256 4.420 4.640 0.059 0.000 0.233 445 D C 0.158 176.235 176.300 -0.371 0.000 1.149 445 D CA 2.344 56.105 54.000 -0.398 0.000 0.682 445 D CB -1.372 39.439 40.800 0.019 0.000 1.068 445 D HN 0.625 nan 8.370 nan 0.000 0.429 446 Y N -3.621 116.781 120.300 0.170 0.000 4.786 446 Y HA -0.276 4.293 4.550 0.033 0.000 0.243 446 Y C 1.086 177.075 175.900 0.149 0.000 1.027 446 Y CA 0.973 59.164 58.100 0.151 0.000 2.052 446 Y CB -2.164 36.387 38.460 0.151 0.000 1.578 446 Y HN 0.201 nan 8.280 nan 0.000 0.655 447 S N -0.909 114.879 115.700 0.148 0.000 2.841 447 S HA 0.872 5.377 4.470 0.059 0.000 0.274 447 S C 0.672 175.283 174.600 0.018 0.000 1.044 447 S CA 0.526 58.798 58.200 0.119 0.000 0.952 447 S CB 1.481 64.761 63.200 0.134 0.000 1.331 447 S HN 1.781 nan 8.310 nan 0.000 0.610 448 G N 1.002 109.756 108.800 -0.076 0.000 2.757 448 G HA2 -0.058 3.938 3.960 0.059 0.000 0.638 448 G HA3 -0.058 3.938 3.960 0.059 0.000 0.638 448 G C -3.136 171.781 174.900 0.029 0.000 1.344 448 G CA -0.422 44.556 45.100 -0.202 0.000 0.855 448 G HN 0.654 nan 8.290 nan 0.000 0.537 449 P HA 0.345 nan 4.420 nan 0.000 0.274 449 P C -0.253 177.050 177.300 0.006 0.000 1.246 449 P CA -0.012 63.066 63.100 -0.038 0.000 0.795 449 P CB 0.535 32.259 31.700 0.039 0.000 1.006 450 Y N -1.944 118.148 120.300 -0.347 0.000 2.442 450 Y HA 0.172 4.761 4.550 0.065 0.000 0.250 450 Y C 1.418 177.241 175.900 -0.128 0.000 1.113 450 Y CA -0.377 57.522 58.100 -0.335 0.000 1.273 450 Y CB -0.917 37.115 38.460 -0.714 0.000 1.138 450 Y HN 0.406 nan 8.280 nan 0.000 0.522 451 H N -0.259 118.742 119.070 -0.116 0.000 2.629 451 H HA 0.426 5.018 4.556 0.061 0.000 0.357 451 H C 1.003 176.224 175.328 -0.178 0.000 1.121 451 H CA 0.218 56.102 56.048 -0.273 0.000 1.406 451 H CB 0.840 30.456 29.762 -0.244 0.000 1.456 451 H HN 0.351 nan 8.280 nan 0.000 0.579 452 G N 0.952 109.630 108.800 -0.204 0.000 2.741 452 G HA2 -0.312 3.684 3.960 0.059 0.000 0.222 452 G HA3 -0.312 3.684 3.960 0.059 0.000 0.222 452 G C 0.045 174.715 174.900 -0.383 0.000 1.364 452 G CA -0.003 44.809 45.100 -0.481 0.000 0.866 452 G HN 0.477 nan 8.290 nan 0.000 0.555 453 F N 0.202 119.976 119.950 -0.293 0.000 2.163 453 F HA 0.080 4.643 4.527 0.061 0.000 0.297 453 F C 2.601 178.444 175.800 0.071 0.000 1.094 453 F CA 1.851 59.773 58.000 -0.130 0.000 1.290 453 F CB -0.322 38.511 39.000 -0.278 0.000 1.017 453 F HN 0.400 nan 8.300 nan 0.000 0.483 454 D N -0.257 120.266 120.400 0.206 0.000 2.178 454 D HA -0.087 4.588 4.640 0.059 0.000 0.202 454 D C 2.523 178.933 176.300 0.183 0.000 0.974 454 D CA 1.340 55.472 54.000 0.219 0.000 0.841 454 D CB -0.815 40.105 40.800 0.199 0.000 0.953 454 D HN 0.323 nan 8.370 nan 0.000 0.478 455 G N -0.046 108.840 108.800 0.144 0.000 2.422 455 G HA2 -0.255 3.741 3.960 0.059 0.000 0.218 455 G HA3 -0.255 3.741 3.960 0.059 0.000 0.218 455 G C 1.427 176.419 174.900 0.155 0.000 1.140 455 G CA 0.056 45.242 45.100 0.145 0.000 0.775 455 G HN 0.218 nan 8.290 nan 0.000 0.545 456 F N 2.581 122.534 119.950 0.005 0.000 2.171 456 F HA 0.028 4.590 4.527 0.058 0.000 0.300 456 F C 2.707 178.551 175.800 0.073 0.000 1.090 456 F CA 1.016 59.019 58.000 0.004 0.000 1.293 456 F CB -0.331 38.676 39.000 0.012 0.000 1.013 456 F HN 0.225 nan 8.300 nan 0.000 0.486 457 A N 0.766 123.616 122.820 0.050 0.000 1.883 457 A HA -0.186 4.170 4.320 0.059 0.000 0.217 457 A C 2.294 179.791 177.584 -0.145 0.000 1.186 457 A CA 2.192 54.206 52.037 -0.040 0.000 0.624 457 A CB -1.250 17.820 19.000 0.116 0.000 0.822 457 A HN 0.485 nan 8.150 nan 0.000 0.444 458 I N -1.967 118.582 120.570 -0.034 0.000 2.252 458 I HA -0.206 4.000 4.170 0.059 0.000 0.245 458 I C 2.344 178.367 176.117 -0.157 0.000 1.102 458 I CA 1.546 62.841 61.300 -0.009 0.000 1.385 458 I CB -0.437 37.648 38.000 0.141 0.000 1.064 458 I HN 0.431 nan 8.210 nan 0.000 0.414 459 F N 2.062 121.680 119.950 -0.553 0.000 2.095 459 F HA -0.293 4.267 4.527 0.056 0.000 0.298 459 F C 2.471 177.805 175.800 -0.777 0.000 1.104 459 F CA 1.628 58.977 58.000 -1.085 0.000 1.232 459 F CB -0.427 37.914 39.000 -1.098 0.000 0.987 459 F HN 0.012 nan 8.300 nan 0.000 0.475 460 A N 0.740 123.080 122.820 -0.799 0.000 1.877 460 A HA -0.197 4.159 4.320 0.059 0.000 0.216 460 A C 2.439 179.355 177.584 -1.113 0.000 1.186 460 A CA 1.640 53.098 52.037 -0.965 0.000 0.620 460 A CB -0.962 17.488 19.000 -0.915 0.000 0.822 460 A HN 0.490 nan 8.150 nan 0.000 0.443 461 R N -0.372 119.512 120.500 -1.027 0.000 2.091 461 R HA -0.205 4.171 4.340 0.059 0.000 0.238 461 R C 1.290 177.338 176.300 -0.420 0.000 1.136 461 R CA 2.081 57.713 56.100 -0.780 0.000 0.959 461 R CB -0.397 29.716 30.300 -0.311 0.000 0.856 461 R HN 0.454 nan 8.270 nan 0.000 0.437 462 D N -0.041 120.140 120.400 -0.364 0.000 2.123 462 D HA -0.129 4.547 4.640 0.059 0.000 0.200 462 D C 1.974 178.133 176.300 -0.235 0.000 0.976 462 D CA 1.045 54.926 54.000 -0.199 0.000 0.831 462 D CB -0.083 40.669 40.800 -0.080 0.000 0.974 462 D HN 0.186 nan 8.370 nan 0.000 0.469 463 M N 0.485 119.799 119.600 -0.477 0.000 2.117 463 M HA -0.127 4.389 4.480 0.059 0.000 0.262 463 M C 1.840 178.014 176.300 -0.210 0.000 1.065 463 M CA 1.234 56.303 55.300 -0.386 0.000 1.114 463 M CB -1.023 31.212 32.600 -0.609 0.000 1.361 463 M HN 0.012 nan 8.290 nan 0.000 0.408 464 D N 0.537 120.799 120.400 -0.230 0.000 2.097 464 D HA -0.180 4.496 4.640 0.059 0.000 0.197 464 D C 2.158 178.468 176.300 0.016 0.000 0.984 464 D CA 1.768 55.731 54.000 -0.061 0.000 0.826 464 D CB -0.114 40.700 40.800 0.024 0.000 0.973 464 D HN 0.447 nan 8.370 nan 0.000 0.460 465 M N -0.962 118.638 119.600 -0.001 0.000 2.149 465 M HA -0.108 4.407 4.480 0.059 0.000 0.261 465 M C 1.733 178.109 176.300 0.127 0.000 1.064 465 M CA 1.810 57.150 55.300 0.068 0.000 1.102 465 M CB -0.510 32.126 32.600 0.059 0.000 1.369 465 M HN -0.156 nan 8.290 nan 0.000 0.408 466 T N 1.375 116.004 114.554 0.126 0.000 2.781 466 T HA 0.081 4.467 4.350 0.059 0.000 0.252 466 T C 1.837 176.703 174.700 0.277 0.000 1.039 466 T CA 1.262 63.512 62.100 0.250 0.000 1.147 466 T CB -0.298 68.687 68.868 0.195 0.000 0.865 466 T HN 0.422 nan 8.240 nan 0.000 0.423 467 L N 1.346 122.623 121.223 0.090 0.000 2.079 467 L HA -0.071 4.305 4.340 0.059 0.000 0.210 467 L C 1.417 178.358 176.870 0.119 0.000 1.081 467 L CA 1.313 56.163 54.840 0.016 0.000 0.752 467 L CB -0.149 41.888 42.059 -0.037 0.000 0.896 467 L HN 0.194 nan 8.230 nan 0.000 0.433 468 N N -0.014 118.777 118.700 0.151 0.000 2.276 468 N HA -0.003 4.773 4.740 0.059 0.000 0.212 468 N C -0.040 175.589 175.510 0.198 0.000 1.127 468 N CA 0.021 53.166 53.050 0.158 0.000 0.834 468 N CB -0.279 38.271 38.487 0.105 0.000 1.014 468 N HN 0.344 nan 8.380 nan 0.000 0.491 469 N N 2.111 120.988 118.700 0.294 0.000 2.479 469 N HA 0.026 4.802 4.740 0.059 0.000 0.257 469 N C -1.566 173.993 175.510 0.083 0.000 1.232 469 N CA -0.943 52.205 53.050 0.164 0.000 0.920 469 N CB 1.584 40.142 38.487 0.118 0.000 1.105 469 N HN -0.033 nan 8.380 nan 0.000 0.444 470 P HA -0.036 nan 4.420 nan 0.000 0.226 470 P C 1.496 178.732 177.300 -0.107 0.000 1.153 470 P CA 0.675 63.764 63.100 -0.018 0.000 0.777 470 P CB -0.288 31.401 31.700 -0.019 0.000 0.794 471 C N -3.549 115.583 119.300 -0.281 0.000 2.432 471 C HA 0.022 4.518 4.460 0.059 0.000 0.280 471 C C 2.324 177.072 174.990 -0.403 0.000 1.353 471 C CA -0.443 58.324 59.018 -0.419 0.000 1.766 471 C CB -2.368 24.993 27.740 -0.632 0.000 1.924 471 C HN 0.214 nan 8.230 nan 0.000 0.509 472 W N 1.266 122.585 121.300 0.030 0.000 2.699 472 W HA 0.144 4.837 4.660 0.055 0.000 0.249 472 W C 2.230 178.756 176.519 0.013 0.000 1.280 472 W CA -0.037 57.324 57.345 0.027 0.000 1.345 472 W CB -0.182 29.297 29.460 0.032 0.000 1.128 472 W HN 0.175 nan 8.180 nan 0.000 0.642 473 K N 0.485 120.967 120.400 0.138 0.000 2.404 473 K HA 0.048 4.403 4.320 0.059 0.000 0.194 473 K C 1.062 177.681 176.600 0.032 0.000 1.023 473 K CA 0.616 56.953 56.287 0.084 0.000 1.094 473 K CB 0.231 32.768 32.500 0.062 0.000 0.841 473 K HN 0.074 nan 8.250 nan 0.000 0.523 474 K N 0.366 120.769 120.400 0.005 0.000 2.387 474 K HA 0.177 4.533 4.320 0.059 0.000 0.203 474 K C 1.408 177.983 176.600 -0.042 0.000 1.030 474 K CA -0.068 56.199 56.287 -0.034 0.000 1.099 474 K CB 0.412 32.876 32.500 -0.059 0.000 0.863 474 K HN -0.023 nan 8.250 nan 0.000 0.529 475 L N 0.731 121.951 121.223 -0.006 0.000 2.156 475 L HA -0.020 4.355 4.340 0.059 0.000 0.208 475 L C 1.213 178.047 176.870 -0.060 0.000 1.095 475 L CA 1.268 56.103 54.840 -0.008 0.000 0.770 475 L CB -0.242 41.852 42.059 0.058 0.000 0.914 475 L HN 0.163 nan 8.230 nan 0.000 0.439 476 Q N 0.501 120.255 119.800 -0.076 0.000 2.294 476 Q HA 0.509 4.885 4.340 0.059 0.000 0.257 476 Q C -0.158 175.694 176.000 -0.245 0.000 0.955 476 Q CA -0.404 55.319 55.803 -0.133 0.000 0.936 476 Q CB 1.158 29.841 28.738 -0.093 0.000 1.188 476 Q HN 0.305 nan 8.270 nan 0.000 0.420 477 A N 5.896 128.469 122.820 -0.413 0.000 2.498 477 A HA 0.200 4.555 4.320 0.059 0.000 0.239 477 A C -1.618 175.571 177.584 -0.658 0.000 1.068 477 A CA -1.060 50.502 52.037 -0.792 0.000 0.766 477 A CB -0.056 18.064 19.000 -1.466 0.000 1.003 477 A HN 0.832 nan 8.150 nan 0.000 0.497 478 P HA -0.099 nan 4.420 nan 0.000 0.228 478 P C 0.578 177.889 177.300 0.019 0.000 1.151 478 P CA 1.279 64.301 63.100 -0.130 0.000 0.770 478 P CB -0.137 31.576 31.700 0.021 0.000 0.786 479 W N -1.060 120.245 121.300 0.010 0.000 3.278 479 W HA 0.443 5.138 4.660 0.060 0.000 0.308 479 W C -0.400 176.124 176.519 0.009 0.000 1.253 479 W CA -0.366 56.984 57.345 0.008 0.000 1.759 479 W CB -0.215 29.250 29.460 0.007 0.000 1.093 479 W HN -0.259 nan 8.180 nan 0.000 0.648 480 E N 0.000 120.092 120.200 -0.180 0.000 2.725 480 E HA 0.000 4.386 4.350 0.059 0.000 0.291 480 E CA 0.000 56.322 56.400 -0.129 0.000 0.976 480 E CB 0.000 29.716 29.700 0.026 0.000 0.812 480 E HN 0.000 nan 8.360 nan 0.000 0.440