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 2py7_1_X DATA FIRST_RESID 6 DATA SEQUENCE GLTPQELEAY GISDVHDIVY NPSYDLLYQE ELDPSLTGYE RGVLTNLGAV DATA SEQUENCE AVDTGIFTGR SPKDKYIVRD DTTRDTFWWA DKGKGKNDNK PLSPETWQHL DATA SEQUENCE KGLVTRQLSG KRLFVVDAFC GANPDTRLSV RFITEVAWQA HFVKNMFIRP DATA SEQUENCE SDEELAGFKP DFIVMNGAKC TNPQWKEQGL NSENFVAFNL TERMQLIGGT DATA SEQUENCE WYGGEMKSGM FSMMNYLLPL KGIASMHCSA NVGEKGDVAV FFGLSGTGKT DATA SEQUENCE TLSTDPKRRL IGDDEHGWDD DGVFNFEGGC YAKTIKLSKE AEPEIYNAIR DATA SEQUENCE RDALLENVTV REDGTIDFDD GSKTENTRVS YPIYHIDNIV KPVSKAGHAT DATA SEQUENCE KVIFLTADAF GVLPPVSRLT ADQTQYHFLS GFTAKLAGTE RGITEPTPTF DATA SEQUENCE SACFGAAFLS LHPTQYAEVL VKRMQAAGAQ AYLVNTGWNG TGKRISIKDT DATA SEQUENCE RAIIDAILNG SLDNAETFTL PMFNLAIPTE LPGVDTKILD PRNTYASPEQ DATA SEQUENCE WQEKAETLAK LFIDNFDKYT DTPAGAALVA AGPKL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.931 3.960 -0.048 0.000 0.244 6 G C 0.000 174.530 174.900 -0.617 0.000 0.946 6 G CA 0.000 44.837 45.100 -0.439 0.000 0.502 7 L N -1.539 119.363 121.223 -0.535 0.000 2.506 7 L HA 0.908 5.219 4.340 -0.048 0.000 0.257 7 L C -0.171 176.588 176.870 -0.186 0.000 0.964 7 L CA -0.802 53.837 54.840 -0.336 0.000 0.836 7 L CB 2.016 43.859 42.059 -0.360 0.000 1.384 7 L HN 0.879 nan 8.230 nan 0.000 0.410 8 T N -1.711 112.761 114.554 -0.137 0.000 2.902 8 T HA 0.509 4.830 4.350 -0.048 0.000 0.280 8 T C -1.883 172.759 174.700 -0.097 0.000 0.992 8 T CA -1.647 60.391 62.100 -0.103 0.000 1.015 8 T CB 1.165 69.978 68.868 -0.091 0.000 1.044 8 T HN 0.654 nan 8.240 nan 0.000 0.520 9 P HA 0.017 nan 4.420 nan 0.000 0.226 9 P C 1.576 178.816 177.300 -0.101 0.000 1.153 9 P CA 1.002 64.047 63.100 -0.092 0.000 0.777 9 P CB -0.243 31.391 31.700 -0.109 0.000 0.794 10 Q N 0.225 119.962 119.800 -0.105 0.000 2.245 10 Q HA -0.048 4.263 4.340 -0.048 0.000 0.201 10 Q C 2.156 178.066 176.000 -0.150 0.000 0.955 10 Q CA 1.851 57.587 55.803 -0.112 0.000 0.870 10 Q CB -1.732 26.948 28.738 -0.096 0.000 0.945 10 Q HN 0.473 nan 8.270 nan 0.000 0.461 11 E N 0.333 120.437 120.200 -0.161 0.000 2.274 11 E HA 0.050 4.371 4.350 -0.048 0.000 0.194 11 E C 1.969 178.346 176.600 -0.373 0.000 0.996 11 E CA 1.103 57.362 56.400 -0.235 0.000 0.840 11 E CB -0.187 29.411 29.700 -0.171 0.000 0.772 11 E HN 0.496 nan 8.360 nan 0.000 0.491 12 L N 0.514 121.615 121.223 -0.203 0.000 2.209 12 L HA 0.062 4.373 4.340 -0.048 0.000 0.207 12 L C 2.328 179.128 176.870 -0.118 0.000 1.094 12 L CA 1.413 56.195 54.840 -0.097 0.000 0.790 12 L CB -0.923 41.155 42.059 0.032 0.000 0.932 12 L HN 0.440 nan 8.230 nan 0.000 0.447 13 E N 0.373 120.493 120.200 -0.133 0.000 2.130 13 E HA -0.244 4.077 4.350 -0.048 0.000 0.196 13 E C 2.256 178.779 176.600 -0.128 0.000 0.998 13 E CA 1.356 57.694 56.400 -0.104 0.000 0.806 13 E CB 0.008 29.648 29.700 -0.099 0.000 0.738 13 E HN 0.460 nan 8.360 nan 0.000 0.459 14 A N 0.773 123.446 122.820 -0.244 0.000 1.917 14 A HA -0.220 4.071 4.320 -0.048 0.000 0.219 14 A C 1.740 179.228 177.584 -0.161 0.000 1.182 14 A CA 1.609 53.489 52.037 -0.263 0.000 0.633 14 A CB -0.860 17.888 19.000 -0.420 0.000 0.819 14 A HN 0.306 nan 8.150 nan 0.000 0.448 15 Y N -1.138 119.153 120.300 -0.016 0.000 2.571 15 Y HA 0.286 4.807 4.550 -0.048 0.000 0.294 15 Y C 2.054 177.943 175.900 -0.018 0.000 1.141 15 Y CA 0.214 58.308 58.100 -0.011 0.000 1.308 15 Y CB -0.612 37.841 38.460 -0.013 0.000 1.002 15 Y HN 0.505 nan 8.280 nan 0.000 0.551 16 G N -0.151 108.700 108.800 0.084 0.000 2.184 16 G HA2 -0.235 3.696 3.960 -0.048 0.000 0.206 16 G HA3 -0.235 3.696 3.960 -0.048 0.000 0.206 16 G C 0.018 174.929 174.900 0.018 0.000 0.995 16 G CA -0.181 44.940 45.100 0.034 0.000 0.651 16 G HN 0.245 nan 8.290 nan 0.000 0.511 17 I N 3.048 123.641 120.570 0.038 0.000 2.312 17 I HA 0.443 4.584 4.170 -0.048 0.000 0.291 17 I C 0.892 177.003 176.117 -0.011 0.000 1.031 17 I CA -0.140 61.171 61.300 0.017 0.000 1.293 17 I CB 1.297 39.325 38.000 0.047 0.000 1.403 17 I HN 0.310 nan 8.210 nan 0.000 0.484 18 S N 2.937 118.624 115.700 -0.021 0.000 2.681 18 S HA 0.369 4.810 4.470 -0.048 0.000 0.299 18 S C 0.033 174.611 174.600 -0.037 0.000 1.113 18 S CA -0.722 57.457 58.200 -0.034 0.000 1.013 18 S CB 1.658 64.840 63.200 -0.031 0.000 1.076 18 S HN 0.749 nan 8.310 nan 0.000 0.534 19 D N -0.243 120.119 120.400 -0.064 0.000 2.686 19 D HA -0.146 4.465 4.640 -0.048 0.000 0.235 19 D C -0.754 175.497 176.300 -0.082 0.000 1.160 19 D CA 0.440 54.385 54.000 -0.093 0.000 0.645 19 D CB -1.336 39.453 40.800 -0.019 0.000 1.039 19 D HN 0.478 nan 8.370 nan 0.000 0.423 20 V N 2.368 122.221 119.914 -0.102 0.000 2.389 20 V HA 0.108 4.199 4.120 -0.048 0.000 0.264 20 V C 1.639 177.665 176.094 -0.114 0.000 1.049 20 V CA -0.281 61.984 62.300 -0.059 0.000 0.932 20 V CB 1.328 33.123 31.823 -0.047 0.000 1.011 20 V HN 0.369 nan 8.190 nan 0.000 0.475 21 H N 2.420 121.461 119.070 -0.048 0.000 2.415 21 H HA 0.066 4.593 4.556 -0.048 0.000 0.297 21 H C 0.902 176.199 175.328 -0.052 0.000 1.048 21 H CA 1.240 57.262 56.048 -0.044 0.000 1.365 21 H CB 0.601 30.340 29.762 -0.039 0.000 1.421 21 H HN 0.787 nan 8.280 nan 0.000 0.533 22 D N 1.178 121.606 120.400 0.046 0.000 2.471 22 D HA 0.539 5.150 4.640 -0.048 0.000 0.245 22 D C -0.319 175.932 176.300 -0.082 0.000 1.116 22 D CA -0.470 53.515 54.000 -0.025 0.000 0.853 22 D CB 1.139 41.910 40.800 -0.047 0.000 1.123 22 D HN 0.070 nan 8.370 nan 0.000 0.540 23 I N 1.517 122.048 120.570 -0.065 0.000 2.378 23 I HA 0.372 4.513 4.170 -0.048 0.000 0.291 23 I C -0.322 175.768 176.117 -0.044 0.000 0.992 23 I CA -1.075 60.189 61.300 -0.060 0.000 1.154 23 I CB 2.239 40.227 38.000 -0.020 0.000 1.315 23 I HN 0.250 nan 8.210 nan 0.000 0.448 24 V N 7.142 127.007 119.914 -0.081 0.000 2.259 24 V HA 0.162 4.253 4.120 -0.048 0.000 0.267 24 V C -0.568 175.599 176.094 0.122 0.000 1.051 24 V CA -0.614 61.688 62.300 0.003 0.000 0.830 24 V CB 0.421 32.210 31.823 -0.056 0.000 1.080 24 V HN 0.459 nan 8.190 nan 0.000 0.467 25 Y N 5.085 125.386 120.300 0.002 0.000 2.316 25 Y HA 0.374 4.895 4.550 -0.048 0.000 0.331 25 Y C 0.957 176.852 175.900 -0.009 0.000 1.083 25 Y CA -0.537 57.560 58.100 -0.004 0.000 1.206 25 Y CB 0.519 38.966 38.460 -0.021 0.000 1.195 25 Y HN 0.832 nan 8.280 nan 0.000 0.497 26 N N 4.667 122.948 118.700 -0.698 0.000 2.688 26 N HA -0.146 4.565 4.740 -0.048 0.000 0.258 26 N C -2.883 172.468 175.510 -0.266 0.000 1.016 26 N CA 0.338 53.033 53.050 -0.593 0.000 0.747 26 N CB -0.630 37.374 38.487 -0.806 0.000 0.895 26 N HN 0.413 nan 8.380 nan 0.000 0.543 27 P HA 0.080 nan 4.420 nan 0.000 0.268 27 P C 0.041 177.238 177.300 -0.172 0.000 1.205 27 P CA -0.100 62.953 63.100 -0.078 0.000 0.771 27 P CB 0.790 32.491 31.700 0.001 0.000 0.858 28 S N 2.327 117.961 115.700 -0.109 0.000 2.608 28 S HA 0.103 4.544 4.470 -0.048 0.000 0.261 28 S C 0.977 175.491 174.600 -0.142 0.000 1.314 28 S CA -0.168 57.962 58.200 -0.116 0.000 0.992 28 S CB 0.043 63.234 63.200 -0.015 0.000 0.935 28 S HN 0.326 nan 8.310 nan 0.000 0.564 29 Y N 0.782 121.051 120.300 -0.052 0.000 2.224 29 Y HA -0.077 4.444 4.550 -0.048 0.000 0.289 29 Y C 2.215 178.091 175.900 -0.041 0.000 1.146 29 Y CA 1.786 59.834 58.100 -0.087 0.000 1.182 29 Y CB -0.653 37.787 38.460 -0.033 0.000 0.983 29 Y HN 0.641 nan 8.280 nan 0.000 0.524 30 D N -0.434 120.050 120.400 0.139 0.000 2.123 30 D HA -0.166 4.445 4.640 -0.048 0.000 0.196 30 D C 2.178 178.559 176.300 0.135 0.000 0.992 30 D CA 1.022 55.080 54.000 0.098 0.000 0.833 30 D CB -0.520 40.313 40.800 0.055 0.000 0.954 30 D HN 0.250 nan 8.370 nan 0.000 0.455 31 L N 0.319 121.596 121.223 0.090 0.000 2.056 31 L HA -0.036 4.275 4.340 -0.048 0.000 0.207 31 L C 2.048 178.975 176.870 0.095 0.000 1.078 31 L CA 1.290 56.187 54.840 0.095 0.000 0.749 31 L CB -0.509 41.594 42.059 0.075 0.000 0.901 31 L HN 0.006 nan 8.230 nan 0.000 0.433 32 L N -1.670 119.569 121.223 0.027 0.000 2.079 32 L HA -0.262 4.049 4.340 -0.048 0.000 0.210 32 L C 2.485 179.410 176.870 0.092 0.000 1.081 32 L CA 1.648 56.470 54.840 -0.029 0.000 0.752 32 L CB -0.796 41.131 42.059 -0.219 0.000 0.896 32 L HN 0.351 nan 8.230 nan 0.000 0.433 33 Y N 1.294 121.605 120.300 0.018 0.000 2.114 33 Y HA -0.355 4.166 4.550 -0.048 0.000 0.284 33 Y C 2.845 178.789 175.900 0.075 0.000 1.143 33 Y CA 2.189 60.330 58.100 0.068 0.000 1.135 33 Y CB -0.228 38.274 38.460 0.069 0.000 0.980 33 Y HN 0.328 nan 8.280 nan 0.000 0.499 34 Q N -0.698 119.235 119.800 0.222 0.000 2.167 34 Q HA -0.151 4.160 4.340 -0.048 0.000 0.202 34 Q C 1.771 177.817 176.000 0.076 0.000 0.970 34 Q CA 1.521 57.398 55.803 0.122 0.000 0.855 34 Q CB -0.400 28.432 28.738 0.156 0.000 0.911 34 Q HN 0.440 nan 8.270 nan 0.000 0.438 35 E N 1.620 121.880 120.200 0.100 0.000 2.051 35 E HA -0.186 4.135 4.350 -0.048 0.000 0.192 35 E C 1.870 178.527 176.600 0.096 0.000 0.991 35 E CA 1.459 57.930 56.400 0.118 0.000 0.799 35 E CB -0.007 29.779 29.700 0.142 0.000 0.748 35 E HN 0.596 nan 8.360 nan 0.000 0.449 36 E N 0.391 120.634 120.200 0.072 0.000 2.150 36 E HA -0.086 4.235 4.350 -0.048 0.000 0.193 36 E C 1.928 178.543 176.600 0.025 0.000 0.985 36 E CA 0.603 57.055 56.400 0.087 0.000 0.814 36 E CB 0.044 29.809 29.700 0.108 0.000 0.752 36 E HN 0.172 nan 8.360 nan 0.000 0.466 37 L N 0.929 122.119 121.223 -0.054 0.000 2.607 37 L HA 0.079 4.390 4.340 -0.048 0.000 0.228 37 L C 0.601 177.460 176.870 -0.020 0.000 1.123 37 L CA -0.433 54.358 54.840 -0.082 0.000 0.890 37 L CB 0.050 41.979 42.059 -0.216 0.000 1.103 37 L HN 0.024 nan 8.230 nan 0.000 0.468 38 D N 2.219 122.630 120.400 0.020 0.000 2.570 38 D HA -0.052 4.559 4.640 -0.048 0.000 0.243 38 D C -1.531 174.790 176.300 0.035 0.000 1.171 38 D CA -1.077 52.947 54.000 0.039 0.000 0.879 38 D CB 1.269 42.108 40.800 0.066 0.000 1.143 38 D HN 0.001 nan 8.370 nan 0.000 0.511 39 P HA -0.046 nan 4.420 nan 0.000 0.239 39 P C 0.729 178.044 177.300 0.024 0.000 1.184 39 P CA 0.583 63.695 63.100 0.020 0.000 0.760 39 P CB 0.113 31.822 31.700 0.015 0.000 0.884 40 S N -2.151 113.568 115.700 0.033 0.000 2.535 40 S HA 0.133 4.574 4.470 -0.048 0.000 0.214 40 S C 0.746 175.372 174.600 0.044 0.000 0.980 40 S CA -0.296 57.924 58.200 0.033 0.000 0.907 40 S CB -0.754 62.465 63.200 0.032 0.000 0.790 40 S HN 0.025 nan 8.310 nan 0.000 0.510 41 L N 3.187 124.446 121.223 0.059 0.000 2.483 41 L HA 0.242 4.553 4.340 -0.048 0.000 0.276 41 L C 0.914 177.821 176.870 0.061 0.000 1.213 41 L CA 0.085 54.973 54.840 0.081 0.000 0.843 41 L CB 0.531 42.657 42.059 0.112 0.000 1.107 41 L HN 0.386 nan 8.230 nan 0.000 0.487 42 T N -0.615 113.980 114.554 0.069 0.000 2.940 42 T HA 0.732 5.053 4.350 -0.048 0.000 0.288 42 T C 0.460 175.169 174.700 0.014 0.000 1.045 42 T CA -0.104 62.013 62.100 0.027 0.000 1.018 42 T CB 1.858 70.736 68.868 0.017 0.000 1.151 42 T HN 0.977 nan 8.240 nan 0.000 0.529 43 G N 0.764 109.503 108.800 -0.101 0.000 2.582 43 G HA2 -0.306 3.625 3.960 -0.048 0.000 0.288 43 G HA3 -0.306 3.625 3.960 -0.048 0.000 0.288 43 G C 0.258 174.996 174.900 -0.270 0.000 1.247 43 G CA 0.760 45.676 45.100 -0.307 0.000 0.972 43 G HN 0.899 nan 8.290 nan 0.000 0.557 44 Y N 1.757 121.950 120.300 -0.178 0.000 2.583 44 Y HA 0.192 4.714 4.550 -0.048 0.000 0.293 44 Y C 2.792 178.878 175.900 0.311 0.000 1.157 44 Y CA 1.317 59.292 58.100 -0.209 0.000 1.315 44 Y CB -0.131 37.823 38.460 -0.843 0.000 1.021 44 Y HN 0.603 nan 8.280 nan 0.000 0.536 45 E N 0.507 121.036 120.200 0.549 0.000 2.204 45 E HA -0.102 4.219 4.350 -0.048 0.000 0.194 45 E C 0.473 177.350 176.600 0.462 0.000 0.989 45 E CA 0.298 57.072 56.400 0.625 0.000 0.824 45 E CB -0.019 29.935 29.700 0.423 0.000 0.756 45 E HN 0.394 nan 8.360 nan 0.000 0.477 46 R N 0.848 121.507 120.500 0.265 0.000 2.489 46 R HA 0.188 4.499 4.340 -0.048 0.000 0.287 46 R C 0.304 176.672 176.300 0.112 0.000 1.053 46 R CA -0.062 56.127 56.100 0.148 0.000 1.036 46 R CB 0.729 31.068 30.300 0.065 0.000 0.966 46 R HN -0.026 nan 8.270 nan 0.000 0.432 47 G N 1.206 110.055 108.800 0.082 0.000 2.417 47 G HA2 0.508 4.439 3.960 -0.048 0.000 0.334 47 G HA3 0.508 4.439 3.960 -0.048 0.000 0.334 47 G C -0.627 174.260 174.900 -0.020 0.000 1.150 47 G CA -0.578 44.533 45.100 0.018 0.000 0.923 47 G HN 0.451 nan 8.290 nan 0.000 0.485 48 V N -0.023 119.865 119.914 -0.043 0.000 2.680 48 V HA 0.763 4.854 4.120 -0.048 0.000 0.309 48 V C -0.564 175.496 176.094 -0.057 0.000 1.052 48 V CA -1.347 60.924 62.300 -0.050 0.000 0.908 48 V CB 1.629 33.424 31.823 -0.046 0.000 1.001 48 V HN 0.666 nan 8.190 nan 0.000 0.431 49 L N 4.634 125.823 121.223 -0.056 0.000 2.290 49 L HA 0.701 5.013 4.340 -0.048 0.000 0.284 49 L C 0.703 177.564 176.870 -0.016 0.000 1.078 49 L CA 0.834 55.653 54.840 -0.034 0.000 0.815 49 L CB 1.269 43.312 42.059 -0.027 0.000 1.162 49 L HN 1.169 nan 8.230 nan 0.000 0.435 50 T N 0.789 115.339 114.554 -0.006 0.000 2.927 50 T HA 0.249 4.570 4.350 -0.048 0.000 0.281 50 T C 1.167 175.871 174.700 0.006 0.000 0.998 50 T CA -0.242 61.846 62.100 -0.021 0.000 1.019 50 T CB 0.783 69.621 68.868 -0.049 0.000 1.061 50 T HN 0.692 nan 8.240 nan 0.000 0.518 51 N N 1.284 119.983 118.700 -0.001 0.000 2.443 51 N HA -0.100 4.611 4.740 -0.048 0.000 0.184 51 N C 1.449 176.977 175.510 0.030 0.000 1.037 51 N CA 0.872 53.932 53.050 0.018 0.000 0.896 51 N CB -0.612 37.886 38.487 0.017 0.000 0.959 51 N HN 0.721 nan 8.380 nan 0.000 0.442 52 L N -0.868 120.368 121.223 0.022 0.000 2.552 52 L HA 0.164 4.475 4.340 -0.048 0.000 0.227 52 L C 1.592 178.479 176.870 0.028 0.000 1.146 52 L CA 0.650 55.502 54.840 0.020 0.000 0.858 52 L CB -0.451 41.599 42.059 -0.015 0.000 0.969 52 L HN 0.450 nan 8.230 nan 0.000 0.451 53 G N -0.231 108.601 108.800 0.053 0.000 2.217 53 G HA2 -0.265 3.667 3.960 -0.048 0.000 0.246 53 G HA3 -0.265 3.667 3.960 -0.048 0.000 0.246 53 G C 0.379 175.369 174.900 0.150 0.000 0.990 53 G CA 0.008 45.165 45.100 0.095 0.000 0.627 53 G HN 0.490 nan 8.290 nan 0.000 0.522 54 A N 0.114 122.997 122.820 0.105 0.000 2.316 54 A HA 0.766 5.057 4.320 -0.048 0.000 0.284 54 A C 0.493 178.137 177.584 0.101 0.000 1.115 54 A CA 0.082 52.196 52.037 0.127 0.000 0.812 54 A CB 1.300 20.349 19.000 0.082 0.000 1.064 54 A HN 1.106 nan 8.150 nan 0.000 0.489 55 V N 1.361 121.349 119.914 0.123 0.000 2.583 55 V HA 0.502 4.593 4.120 -0.048 0.000 0.287 55 V C 0.763 176.858 176.094 0.001 0.000 1.051 55 V CA 0.205 62.532 62.300 0.045 0.000 1.010 55 V CB 1.035 32.896 31.823 0.062 0.000 0.988 55 V HN 1.093 nan 8.190 nan 0.000 0.478 56 A N 5.045 127.838 122.820 -0.044 0.000 2.330 56 A HA 0.886 5.177 4.320 -0.048 0.000 0.327 56 A C -0.498 177.008 177.584 -0.131 0.000 1.155 56 A CA -0.483 51.501 52.037 -0.088 0.000 0.803 56 A CB 1.592 20.538 19.000 -0.091 0.000 1.208 56 A HN 1.277 nan 8.150 nan 0.000 0.477 57 V N -0.884 118.893 119.914 -0.229 0.000 3.102 57 V HA 0.736 4.827 4.120 -0.048 0.000 0.312 57 V C -1.239 174.653 176.094 -0.336 0.000 1.135 57 V CA -1.073 61.020 62.300 -0.345 0.000 1.022 57 V CB 2.127 33.489 31.823 -0.769 0.000 1.056 57 V HN 0.690 nan 8.190 nan 0.000 0.436 58 D N 1.697 121.945 120.400 -0.253 0.000 2.168 58 D HA 0.442 5.053 4.640 -0.048 0.000 0.246 58 D C 1.027 177.160 176.300 -0.278 0.000 1.050 58 D CA 0.280 54.164 54.000 -0.194 0.000 0.857 58 D CB 2.100 42.885 40.800 -0.024 0.000 1.169 58 D HN 0.963 nan 8.370 nan 0.000 0.453 59 T N -0.952 113.440 114.554 -0.269 0.000 3.129 59 T HA 0.395 4.716 4.350 -0.048 0.000 0.251 59 T C 1.047 175.600 174.700 -0.245 0.000 1.117 59 T CA 0.329 62.379 62.100 -0.083 0.000 1.034 59 T CB 0.041 68.995 68.868 0.144 0.000 0.968 59 T HN 0.674 nan 8.240 nan 0.000 0.526 60 G N 1.699 110.002 108.800 -0.829 0.000 2.482 60 G HA2 -0.180 3.751 3.960 -0.048 0.000 0.214 60 G HA3 -0.180 3.751 3.960 -0.048 0.000 0.214 60 G C 0.308 174.765 174.900 -0.738 0.000 1.271 60 G CA -0.321 43.791 45.100 -1.648 0.000 0.944 60 G HN 0.173 nan 8.290 nan 0.000 0.568 61 I N 0.358 120.639 120.570 -0.481 0.000 2.286 61 I HA 0.098 4.239 4.170 -0.048 0.000 0.248 61 I C 1.460 177.364 176.117 -0.356 0.000 1.115 61 I CA 1.229 62.342 61.300 -0.313 0.000 1.392 61 I CB -1.088 36.752 38.000 -0.267 0.000 1.065 61 I HN 0.217 nan 8.210 nan 0.000 0.418 62 F N 1.693 121.554 119.950 -0.149 0.000 2.413 62 F HA 0.148 4.645 4.527 -0.049 0.000 0.359 62 F C 1.436 177.150 175.800 -0.143 0.000 1.122 62 F CA -0.308 57.625 58.000 -0.111 0.000 1.160 62 F CB 0.659 39.652 39.000 -0.012 0.000 1.146 62 F HN -0.078 nan 8.300 nan 0.000 0.514 63 T N -0.566 113.912 114.554 -0.128 0.000 3.174 63 T HA 0.612 4.933 4.350 -0.048 0.000 0.269 63 T C 0.394 174.795 174.700 -0.499 0.000 1.017 63 T CA -0.132 61.860 62.100 -0.181 0.000 0.899 63 T CB -0.074 68.721 68.868 -0.123 0.000 1.077 63 T HN 0.730 nan 8.240 nan 0.000 0.552 64 G N 0.393 108.692 108.800 -0.836 0.000 2.548 64 G HA2 0.538 4.469 3.960 -0.048 0.000 0.301 64 G HA3 0.538 4.469 3.960 -0.048 0.000 0.301 64 G C -1.347 173.136 174.900 -0.694 0.000 1.349 64 G CA -1.271 43.200 45.100 -1.049 0.000 0.792 64 G HN 0.259 nan 8.290 nan 0.000 0.481 65 R N -0.555 119.828 120.500 -0.194 0.000 2.774 65 R HA 0.476 4.787 4.340 -0.048 0.000 0.269 65 R C -0.080 176.291 176.300 0.118 0.000 1.068 65 R CA 0.121 56.300 56.100 0.132 0.000 1.180 65 R CB 0.970 31.423 30.300 0.255 0.000 1.077 65 R HN 0.326 nan 8.270 nan 0.000 0.513 66 S N 1.907 117.694 115.700 0.146 0.000 2.150 66 S HA 0.237 4.678 4.470 -0.048 0.000 0.171 66 S C -1.694 172.963 174.600 0.095 0.000 1.620 66 S CA -1.688 56.601 58.200 0.147 0.000 1.190 66 S CB 0.683 63.992 63.200 0.182 0.000 1.102 66 S HN 0.453 nan 8.310 nan 0.000 0.464 67 P HA -0.113 nan 4.420 nan 0.000 0.219 67 P C 0.830 178.115 177.300 -0.026 0.000 1.146 67 P CA 0.948 64.056 63.100 0.014 0.000 0.808 67 P CB 0.151 31.835 31.700 -0.027 0.000 0.779 68 K N -0.458 119.939 120.400 -0.005 0.000 2.442 68 K HA -0.058 4.233 4.320 -0.048 0.000 0.198 68 K C 0.741 177.330 176.600 -0.020 0.000 1.042 68 K CA 0.792 57.066 56.287 -0.022 0.000 0.958 68 K CB -0.144 32.366 32.500 0.016 0.000 0.766 68 K HN 0.171 nan 8.250 nan 0.000 0.474 69 D N 0.655 121.076 120.400 0.035 0.000 2.402 69 D HA -0.003 4.608 4.640 -0.048 0.000 0.216 69 D C -0.192 176.202 176.300 0.157 0.000 1.128 69 D CA 0.177 54.274 54.000 0.162 0.000 0.833 69 D CB 0.439 41.331 40.800 0.154 0.000 0.971 69 D HN 0.039 nan 8.370 nan 0.000 0.503 70 K N 0.980 121.344 120.400 -0.059 0.000 2.248 70 K HA 0.239 4.530 4.320 -0.048 0.000 0.281 70 K C -1.279 175.205 176.600 -0.193 0.000 1.054 70 K CA -0.221 56.103 56.287 0.062 0.000 0.903 70 K CB 0.476 33.042 32.500 0.110 0.000 1.077 70 K HN -0.208 nan 8.250 nan 0.000 0.474 71 Y N 3.442 123.925 120.300 0.305 0.000 2.477 71 Y HA 0.445 4.966 4.550 -0.048 0.000 0.347 71 Y C -0.594 175.503 175.900 0.328 0.000 0.981 71 Y CA -1.069 57.190 58.100 0.265 0.000 1.033 71 Y CB 1.582 40.175 38.460 0.221 0.000 1.245 71 Y HN 0.358 nan 8.280 nan 0.000 0.455 72 I N 2.238 123.020 120.570 0.354 0.000 2.465 72 I HA 0.344 4.485 4.170 -0.048 0.000 0.291 72 I C -0.685 175.559 176.117 0.211 0.000 1.014 72 I CA -0.790 60.612 61.300 0.170 0.000 1.093 72 I CB 1.738 39.485 38.000 -0.421 0.000 1.267 72 I HN 0.261 nan 8.210 nan 0.000 0.431 73 V N 5.846 125.817 119.914 0.094 0.000 2.540 73 V HA 0.054 4.145 4.120 -0.048 0.000 0.297 73 V C 0.682 176.820 176.094 0.073 0.000 1.024 73 V CA -0.106 62.208 62.300 0.024 0.000 1.105 73 V CB 0.064 31.791 31.823 -0.160 0.000 0.938 73 V HN 0.645 nan 8.190 nan 0.000 0.482 74 R N 4.111 124.579 120.500 -0.053 0.000 2.196 74 R HA 0.452 4.763 4.340 -0.048 0.000 0.340 74 R C -0.600 175.656 176.300 -0.073 0.000 1.043 74 R CA -0.305 55.696 56.100 -0.165 0.000 0.883 74 R CB 0.446 30.317 30.300 -0.716 0.000 1.078 74 R HN 1.002 nan 8.270 nan 0.000 0.462 75 D N 1.106 121.524 120.400 0.029 0.000 2.867 75 D HA 0.169 4.780 4.640 -0.048 0.000 0.308 75 D C -0.255 176.087 176.300 0.070 0.000 1.202 75 D CA -0.654 53.356 54.000 0.017 0.000 1.035 75 D CB 0.255 41.050 40.800 -0.008 0.000 1.427 75 D HN 0.178 nan 8.370 nan 0.000 0.570 76 D N -1.088 119.346 120.400 0.056 0.000 2.310 76 D HA -0.021 4.590 4.640 -0.048 0.000 0.212 76 D C 1.403 177.772 176.300 0.115 0.000 0.965 76 D CA 1.234 55.280 54.000 0.077 0.000 0.879 76 D CB -0.210 40.621 40.800 0.051 0.000 0.921 76 D HN 0.418 nan 8.370 nan 0.000 0.510 77 T N -0.866 113.762 114.554 0.124 0.000 2.937 77 T HA -0.063 4.258 4.350 -0.048 0.000 0.260 77 T C 2.024 176.888 174.700 0.273 0.000 1.051 77 T CA 1.589 63.790 62.100 0.169 0.000 1.141 77 T CB -0.069 68.883 68.868 0.140 0.000 0.879 77 T HN 0.302 nan 8.240 nan 0.000 0.459 78 T N -0.206 114.524 114.554 0.293 0.000 3.037 78 T HA 0.220 4.541 4.350 -0.048 0.000 0.251 78 T C 1.838 176.899 174.700 0.601 0.000 1.079 78 T CA -0.108 62.249 62.100 0.428 0.000 1.067 78 T CB 0.073 69.121 68.868 0.300 0.000 0.948 78 T HN 0.164 nan 8.240 nan 0.000 0.496 79 R N 1.478 122.263 120.500 0.476 0.000 2.094 79 R HA -0.145 4.166 4.340 -0.048 0.000 0.239 79 R C 1.167 177.807 176.300 0.566 0.000 1.137 79 R CA 2.215 58.605 56.100 0.483 0.000 0.943 79 R CB -0.287 30.134 30.300 0.200 0.000 0.850 79 R HN 0.296 nan 8.270 nan 0.000 0.433 80 D N -1.552 119.072 120.400 0.372 0.000 2.350 80 D HA -0.009 4.602 4.640 -0.048 0.000 0.213 80 D C 1.312 177.773 176.300 0.269 0.000 1.031 80 D CA 1.172 55.344 54.000 0.286 0.000 0.861 80 D CB 0.790 41.700 40.800 0.183 0.000 0.926 80 D HN 0.468 nan 8.370 nan 0.000 0.520 81 T N -2.731 112.013 114.554 0.316 0.000 2.999 81 T HA 0.138 4.459 4.350 -0.048 0.000 0.247 81 T C 0.805 175.641 174.700 0.227 0.000 1.012 81 T CA -0.386 61.864 62.100 0.250 0.000 1.048 81 T CB -0.108 68.902 68.868 0.237 0.000 1.020 81 T HN -0.150 nan 8.240 nan 0.000 0.478 82 F N 1.677 121.627 119.950 -0.000 0.000 2.496 82 F HA 0.375 4.873 4.527 -0.047 0.000 0.344 82 F C 0.109 175.676 175.800 -0.387 0.000 1.155 82 F CA -1.167 56.569 58.000 -0.441 0.000 1.302 82 F CB 0.529 38.703 39.000 -1.378 0.000 1.159 82 F HN 0.257 nan 8.300 nan 0.000 0.595 83 W N 7.249 128.344 121.300 -0.342 0.000 2.226 83 W HA 0.281 4.913 4.660 -0.046 0.000 0.379 83 W C -1.359 175.135 176.519 -0.040 0.000 0.923 83 W CA -1.761 55.515 57.345 -0.115 0.000 1.524 83 W CB -0.447 28.962 29.460 -0.085 0.000 1.552 83 W HN 0.376 nan 8.180 nan 0.000 0.337 84 W N 3.943 125.354 121.300 0.185 0.000 2.218 84 W HA 0.360 4.991 4.660 -0.048 0.000 0.326 84 W C 1.494 177.905 176.519 -0.180 0.000 1.276 84 W CA -0.050 57.312 57.345 0.029 0.000 1.210 84 W CB 0.730 30.233 29.460 0.072 0.000 1.143 84 W HN 0.501 nan 8.180 nan 0.000 0.563 85 A N 1.784 124.655 122.820 0.085 0.000 2.070 85 A HA -0.221 4.070 4.320 -0.048 0.000 0.220 85 A C 1.496 179.070 177.584 -0.018 0.000 1.159 85 A CA 1.915 53.898 52.037 -0.089 0.000 0.656 85 A CB -0.500 18.459 19.000 -0.068 0.000 0.800 85 A HN 0.707 nan 8.150 nan 0.000 0.453 86 D N -2.071 118.374 120.400 0.076 0.000 2.402 86 D HA 0.057 4.668 4.640 -0.048 0.000 0.216 86 D C 0.627 176.967 176.300 0.068 0.000 1.128 86 D CA 0.035 54.063 54.000 0.046 0.000 0.833 86 D CB -0.011 40.801 40.800 0.019 0.000 0.971 86 D HN 0.123 nan 8.370 nan 0.000 0.503 87 K N 0.603 121.079 120.400 0.126 0.000 2.397 87 K HA 0.254 4.545 4.320 -0.048 0.000 0.202 87 K C 1.047 177.729 176.600 0.135 0.000 1.022 87 K CA 0.258 56.637 56.287 0.153 0.000 1.141 87 K CB 0.495 33.154 32.500 0.265 0.000 0.857 87 K HN 0.296 nan 8.250 nan 0.000 0.514 88 G N 2.466 111.324 108.800 0.096 0.000 2.221 88 G HA2 -0.254 3.677 3.960 -0.048 0.000 0.265 88 G HA3 -0.254 3.677 3.960 -0.048 0.000 0.265 88 G C 0.354 175.330 174.900 0.127 0.000 1.041 88 G CA 0.211 45.360 45.100 0.081 0.000 0.807 88 G HN 0.188 nan 8.290 nan 0.000 0.502 89 K N 0.112 120.636 120.400 0.207 0.000 2.618 89 K HA 0.488 4.779 4.320 -0.048 0.000 0.207 89 K C 0.922 177.790 176.600 0.446 0.000 1.058 89 K CA 0.341 56.849 56.287 0.367 0.000 1.086 89 K CB 0.679 33.518 32.500 0.565 0.000 0.827 89 K HN 1.695 nan 8.250 nan 0.000 0.481 90 G N 1.712 110.632 108.800 0.200 0.000 2.617 90 G HA2 -0.190 3.741 3.960 -0.048 0.000 0.686 90 G HA3 -0.190 3.741 3.960 -0.048 0.000 0.686 90 G C -1.041 173.854 174.900 -0.009 0.000 1.214 90 G CA -0.977 44.205 45.100 0.137 0.000 0.796 90 G HN 0.157 nan 8.290 nan 0.000 0.654 91 K N 0.651 121.015 120.400 -0.060 0.000 2.401 91 K HA 0.455 4.746 4.320 -0.048 0.000 0.278 91 K C 0.710 177.107 176.600 -0.338 0.000 1.018 91 K CA 0.542 56.732 56.287 -0.162 0.000 0.981 91 K CB 0.118 32.563 32.500 -0.091 0.000 0.933 91 K HN 0.984 nan 8.250 nan 0.000 0.477 92 N N 0.811 119.228 118.700 -0.472 0.000 3.106 92 N HA 0.171 4.882 4.740 -0.048 0.000 0.253 92 N C -1.246 174.048 175.510 -0.359 0.000 1.506 92 N CA -0.805 51.893 53.050 -0.586 0.000 0.876 92 N CB 0.911 38.601 38.487 -1.328 0.000 1.452 92 N HN 0.280 nan 8.380 nan 0.000 0.542 93 D N -1.002 119.226 120.400 -0.286 0.000 2.363 93 D HA 0.098 4.709 4.640 -0.048 0.000 0.214 93 D C -0.602 175.607 176.300 -0.152 0.000 1.093 93 D CA 0.143 54.029 54.000 -0.190 0.000 0.837 93 D CB -0.454 40.259 40.800 -0.144 0.000 0.948 93 D HN 0.516 nan 8.370 nan 0.000 0.507 94 N N 1.614 120.224 118.700 -0.149 0.000 2.971 94 N HA 0.039 4.750 4.740 -0.048 0.000 0.294 94 N C -0.282 175.296 175.510 0.114 0.000 1.210 94 N CA 0.099 53.137 53.050 -0.020 0.000 1.157 94 N CB 0.321 38.819 38.487 0.018 0.000 1.450 94 N HN -0.082 nan 8.380 nan 0.000 0.527 95 K N 2.159 122.582 120.400 0.039 0.000 2.276 95 K HA 0.206 4.497 4.320 -0.048 0.000 0.283 95 K C -2.250 174.530 176.600 0.301 0.000 1.044 95 K CA -1.671 54.675 56.287 0.098 0.000 0.944 95 K CB 0.676 33.084 32.500 -0.153 0.000 1.012 95 K HN 0.181 nan 8.250 nan 0.000 0.472 96 P HA 0.045 nan 4.420 nan 0.000 0.276 96 P C -1.056 176.320 177.300 0.128 0.000 1.230 96 P CA -0.392 62.714 63.100 0.010 0.000 0.776 96 P CB 0.756 32.247 31.700 -0.348 0.000 0.888 97 L N 3.238 124.530 121.223 0.116 0.000 2.346 97 L HA 0.431 4.742 4.340 -0.048 0.000 0.274 97 L C 0.212 177.094 176.870 0.020 0.000 1.007 97 L CA -0.432 54.470 54.840 0.102 0.000 0.818 97 L CB 1.834 44.016 42.059 0.205 0.000 1.284 97 L HN 0.447 nan 8.230 nan 0.000 0.424 98 S N 3.506 119.208 115.700 0.003 0.000 2.592 98 S HA 0.435 4.877 4.470 -0.048 0.000 0.271 98 S C -2.027 172.605 174.600 0.054 0.000 1.326 98 S CA -0.792 57.405 58.200 -0.005 0.000 1.024 98 S CB 0.828 64.016 63.200 -0.020 0.000 0.921 98 S HN 0.620 nan 8.310 nan 0.000 0.527 99 P HA -0.068 nan 4.420 nan 0.000 0.216 99 P C 0.981 178.364 177.300 0.138 0.000 1.150 99 P CA 1.181 64.326 63.100 0.075 0.000 0.837 99 P CB 0.027 31.739 31.700 0.020 0.000 0.786 100 E N -1.093 119.150 120.200 0.072 0.000 2.047 100 E HA -0.116 4.205 4.350 -0.048 0.000 0.191 100 E C 1.985 178.620 176.600 0.057 0.000 0.987 100 E CA 1.638 58.071 56.400 0.056 0.000 0.799 100 E CB -1.475 28.232 29.700 0.012 0.000 0.752 100 E HN 0.215 nan 8.360 nan 0.000 0.449 101 T N 0.865 115.439 114.554 0.034 0.000 2.821 101 T HA -0.167 4.154 4.350 -0.048 0.000 0.267 101 T C 1.314 176.032 174.700 0.029 0.000 1.046 101 T CA 1.053 63.147 62.100 -0.011 0.000 1.139 101 T CB -0.402 68.423 68.868 -0.072 0.000 0.871 101 T HN 0.393 nan 8.240 nan 0.000 0.454 102 W N 2.301 123.558 121.300 -0.071 0.000 2.317 102 W HA -0.217 4.414 4.660 -0.048 0.000 0.318 102 W C 1.811 178.294 176.519 -0.061 0.000 1.227 102 W CA 1.368 58.673 57.345 -0.065 0.000 1.269 102 W CB -0.401 29.040 29.460 -0.032 0.000 1.155 102 W HN 0.202 nan 8.180 nan 0.000 0.484 103 Q N -0.308 119.541 119.800 0.082 0.000 2.096 103 Q HA -0.278 4.033 4.340 -0.048 0.000 0.204 103 Q C 2.036 177.947 176.000 -0.148 0.000 0.982 103 Q CA 2.381 58.166 55.803 -0.030 0.000 0.850 103 Q CB -1.237 27.554 28.738 0.088 0.000 0.901 103 Q HN 0.667 nan 8.270 nan 0.000 0.422 104 H N 0.433 119.393 119.070 -0.184 0.000 2.321 104 H HA -0.044 4.483 4.556 -0.048 0.000 0.300 104 H C 2.020 177.155 175.328 -0.322 0.000 1.087 104 H CA 1.547 57.472 56.048 -0.205 0.000 1.319 104 H CB -0.136 29.525 29.762 -0.168 0.000 1.379 104 H HN 0.120 nan 8.280 nan 0.000 0.501 105 L N 0.153 121.115 121.223 -0.435 0.000 2.093 105 L HA -0.137 4.174 4.340 -0.048 0.000 0.208 105 L C 2.688 179.185 176.870 -0.622 0.000 1.085 105 L CA 1.546 55.948 54.840 -0.730 0.000 0.755 105 L CB -0.419 41.083 42.059 -0.929 0.000 0.904 105 L HN 0.310 nan 8.230 nan 0.000 0.435 106 K N 0.487 120.483 120.400 -0.673 0.000 2.057 106 K HA -0.125 4.166 4.320 -0.048 0.000 0.206 106 K C 2.107 178.519 176.600 -0.314 0.000 1.050 106 K CA 1.300 57.259 56.287 -0.548 0.000 0.935 106 K CB -0.277 31.872 32.500 -0.584 0.000 0.715 106 K HN 0.298 nan 8.250 nan 0.000 0.439 107 G N 1.454 110.074 108.800 -0.300 0.000 2.440 107 G HA2 -0.245 3.686 3.960 -0.048 0.000 0.218 107 G HA3 -0.245 3.686 3.960 -0.048 0.000 0.218 107 G C 1.478 176.247 174.900 -0.219 0.000 1.154 107 G CA 0.849 45.812 45.100 -0.228 0.000 0.767 107 G HN 0.209 nan 8.290 nan 0.000 0.552 108 L N 0.014 121.064 121.223 -0.287 0.000 2.017 108 L HA -0.097 4.214 4.340 -0.048 0.000 0.208 108 L C 2.996 179.822 176.870 -0.074 0.000 1.073 108 L CA 0.677 55.414 54.840 -0.171 0.000 0.745 108 L CB -0.524 41.453 42.059 -0.137 0.000 0.894 108 L HN 0.113 nan 8.230 nan 0.000 0.432 109 V N -0.399 119.475 119.914 -0.067 0.000 2.323 109 V HA -0.231 3.860 4.120 -0.048 0.000 0.244 109 V C 2.742 178.792 176.094 -0.073 0.000 1.041 109 V CA 2.181 64.451 62.300 -0.050 0.000 1.025 109 V CB -0.920 30.875 31.823 -0.047 0.000 0.656 109 V HN 0.667 nan 8.190 nan 0.000 0.451 110 T N -1.067 113.436 114.554 -0.085 0.000 2.833 110 T HA -0.222 4.099 4.350 -0.048 0.000 0.269 110 T C 1.958 176.628 174.700 -0.050 0.000 1.054 110 T CA 1.316 63.382 62.100 -0.057 0.000 1.135 110 T CB -0.367 68.473 68.868 -0.047 0.000 0.869 110 T HN 0.408 nan 8.240 nan 0.000 0.466 111 R N 0.664 121.127 120.500 -0.061 0.000 2.075 111 R HA -0.027 4.284 4.340 -0.048 0.000 0.232 111 R C 2.769 179.045 176.300 -0.041 0.000 1.126 111 R CA 1.493 57.563 56.100 -0.049 0.000 0.963 111 R CB -0.370 29.897 30.300 -0.055 0.000 0.858 111 R HN 0.409 nan 8.270 nan 0.000 0.435 112 Q N 1.225 120.996 119.800 -0.048 0.000 2.084 112 Q HA -0.082 4.229 4.340 -0.048 0.000 0.202 112 Q C 1.750 177.718 176.000 -0.054 0.000 0.978 112 Q CA 1.537 57.311 55.803 -0.048 0.000 0.844 112 Q CB -0.124 28.578 28.738 -0.059 0.000 0.898 112 Q HN 0.341 nan 8.270 nan 0.000 0.426 113 L N 0.068 121.258 121.223 -0.056 0.000 2.492 113 L HA 0.123 4.434 4.340 -0.048 0.000 0.223 113 L C 0.496 177.346 176.870 -0.034 0.000 1.132 113 L CA -0.190 54.619 54.840 -0.052 0.000 0.850 113 L CB -0.071 41.957 42.059 -0.051 0.000 0.966 113 L HN -0.038 nan 8.230 nan 0.000 0.454 114 S N 0.111 115.795 115.700 -0.027 0.000 2.549 114 S HA 0.335 4.776 4.470 -0.048 0.000 0.279 114 S C 1.210 175.807 174.600 -0.004 0.000 1.321 114 S CA 0.370 58.561 58.200 -0.015 0.000 1.054 114 S CB 1.101 64.291 63.200 -0.016 0.000 0.899 114 S HN 0.549 nan 8.310 nan 0.000 0.497 115 G N 1.975 110.785 108.800 0.017 0.000 2.168 115 G HA2 -0.222 3.709 3.960 -0.048 0.000 0.263 115 G HA3 -0.222 3.709 3.960 -0.048 0.000 0.263 115 G C -0.035 174.880 174.900 0.025 0.000 0.977 115 G CA 0.193 45.323 45.100 0.050 0.000 0.659 115 G HN 0.503 nan 8.290 nan 0.000 0.533 116 K N -0.171 120.226 120.400 -0.006 0.000 2.139 116 K HA 0.492 4.783 4.320 -0.048 0.000 0.243 116 K C 0.438 177.003 176.600 -0.059 0.000 0.983 116 K CA -1.150 55.116 56.287 -0.034 0.000 0.890 116 K CB 0.889 33.358 32.500 -0.051 0.000 1.090 116 K HN 0.179 nan 8.250 nan 0.000 0.445 117 R N 2.138 122.579 120.500 -0.097 0.000 2.370 117 R HA 0.097 4.408 4.340 -0.048 0.000 0.309 117 R C -0.970 175.157 176.300 -0.289 0.000 1.059 117 R CA -0.310 55.678 56.100 -0.186 0.000 0.981 117 R CB -0.212 29.962 30.300 -0.209 0.000 0.972 117 R HN 0.245 nan 8.270 nan 0.000 0.437 118 L N 6.381 127.429 121.223 -0.292 0.000 2.322 118 L HA 0.456 4.767 4.340 -0.048 0.000 0.281 118 L C -0.632 176.019 176.870 -0.365 0.000 1.014 118 L CA -0.528 54.160 54.840 -0.254 0.000 0.815 118 L CB 1.265 43.270 42.059 -0.091 0.000 1.247 118 L HN 0.461 nan 8.230 nan 0.000 0.421 119 F N 2.883 122.820 119.950 -0.022 0.000 2.404 119 F HA 0.546 5.045 4.527 -0.048 0.000 0.345 119 F C 0.235 176.034 175.800 -0.002 0.000 1.110 119 F CA -0.711 57.277 58.000 -0.021 0.000 1.130 119 F CB 1.282 40.251 39.000 -0.051 0.000 1.129 119 F HN 0.005 nan 8.300 nan 0.000 0.500 120 V N 4.633 124.658 119.914 0.186 0.000 2.407 120 V HA 0.399 4.490 4.120 -0.048 0.000 0.291 120 V C -0.635 175.488 176.094 0.048 0.000 1.018 120 V CA -0.761 61.635 62.300 0.160 0.000 0.842 120 V CB 1.657 33.632 31.823 0.253 0.000 0.996 120 V HN 0.491 nan 8.190 nan 0.000 0.426 121 V N 3.935 123.868 119.914 0.032 0.000 2.357 121 V HA 0.457 4.548 4.120 -0.048 0.000 0.284 121 V C -0.525 175.536 176.094 -0.056 0.000 1.018 121 V CA -0.623 61.626 62.300 -0.086 0.000 0.841 121 V CB 1.771 33.548 31.823 -0.076 0.000 0.991 121 V HN 0.771 nan 8.190 nan 0.000 0.437 122 D N 3.950 124.152 120.400 -0.329 0.000 2.225 122 D HA 0.793 5.404 4.640 -0.048 0.000 0.248 122 D C 0.050 176.029 176.300 -0.535 0.000 1.096 122 D CA 0.326 53.952 54.000 -0.625 0.000 0.863 122 D CB 2.092 42.107 40.800 -1.308 0.000 1.156 122 D HN 0.804 nan 8.370 nan 0.000 0.450 123 A N 1.564 124.212 122.820 -0.285 0.000 2.599 123 A HA 0.690 4.981 4.320 -0.048 0.000 0.290 123 A C -1.645 175.936 177.584 -0.005 0.000 1.101 123 A CA -0.740 51.234 52.037 -0.105 0.000 0.674 123 A CB 0.878 19.985 19.000 0.177 0.000 1.277 123 A HN 0.309 nan 8.150 nan 0.000 0.419 124 F N -0.475 119.720 119.950 0.409 0.000 2.458 124 F HA 0.618 5.116 4.527 -0.048 0.000 0.330 124 F C 0.428 176.493 175.800 0.442 0.000 1.082 124 F CA -0.914 57.304 58.000 0.364 0.000 0.995 124 F CB 1.931 41.097 39.000 0.277 0.000 1.170 124 F HN 0.567 nan 8.300 nan 0.000 0.478 125 C N 2.789 122.434 119.300 0.575 0.000 2.294 125 C HA 0.827 5.258 4.460 -0.048 0.000 0.319 125 C C -0.070 175.079 174.990 0.265 0.000 1.164 125 C CA -0.056 59.243 59.018 0.469 0.000 1.497 125 C CB -0.901 27.108 27.740 0.447 0.000 2.061 125 C HN 1.154 nan 8.230 nan 0.000 0.438 126 G N 4.424 113.421 108.800 0.329 0.000 3.326 126 G HA2 0.357 4.288 3.960 -0.048 0.000 0.681 126 G HA3 0.357 4.288 3.960 -0.048 0.000 0.681 126 G C 0.279 175.369 174.900 0.316 0.000 1.255 126 G CA -0.210 45.128 45.100 0.395 0.000 0.976 126 G HN 1.559 nan 8.290 nan 0.000 0.563 127 A N 1.919 124.977 122.820 0.396 0.000 2.067 127 A HA 0.124 4.415 4.320 -0.048 0.000 0.219 127 A C 1.171 178.754 177.584 -0.003 0.000 1.158 127 A CA 1.406 53.562 52.037 0.199 0.000 0.661 127 A CB -0.137 19.016 19.000 0.255 0.000 0.801 127 A HN 0.676 nan 8.150 nan 0.000 0.452 128 N N -0.342 118.278 118.700 -0.133 0.000 2.426 128 N HA 0.329 5.040 4.740 -0.048 0.000 0.275 128 N C -2.303 173.080 175.510 -0.212 0.000 1.019 128 N CA -2.007 50.886 53.050 -0.261 0.000 0.941 128 N CB 1.283 39.458 38.487 -0.519 0.000 1.123 128 N HN -0.089 nan 8.380 nan 0.000 0.486 129 P HA -0.152 nan 4.420 nan 0.000 0.218 129 P C 0.724 177.943 177.300 -0.136 0.000 1.146 129 P CA 1.145 64.124 63.100 -0.203 0.000 0.813 129 P CB 0.292 31.888 31.700 -0.174 0.000 0.778 130 D N -1.339 118.985 120.400 -0.127 0.000 2.224 130 D HA -0.102 4.509 4.640 -0.048 0.000 0.205 130 D C 1.270 177.535 176.300 -0.058 0.000 0.965 130 D CA 1.880 55.829 54.000 -0.084 0.000 0.852 130 D CB -1.282 39.472 40.800 -0.077 0.000 0.947 130 D HN 0.250 nan 8.370 nan 0.000 0.494 131 T N -3.267 111.245 114.554 -0.070 0.000 3.058 131 T HA 0.128 4.449 4.350 -0.048 0.000 0.278 131 T C 0.813 175.527 174.700 0.024 0.000 0.974 131 T CA -0.774 61.324 62.100 -0.003 0.000 0.893 131 T CB 0.069 68.966 68.868 0.049 0.000 1.138 131 T HN 0.268 nan 8.240 nan 0.000 0.529 132 R N 1.741 122.242 120.500 0.003 0.000 2.590 132 R HA 0.484 4.795 4.340 -0.048 0.000 0.274 132 R C -0.482 175.881 176.300 0.105 0.000 1.061 132 R CA -0.593 55.545 56.100 0.064 0.000 1.081 132 R CB 0.275 30.598 30.300 0.038 0.000 0.984 132 R HN 0.247 nan 8.270 nan 0.000 0.448 133 L N 2.173 123.484 121.223 0.146 0.000 2.349 133 L HA 0.143 4.454 4.340 -0.048 0.000 0.275 133 L C 0.080 177.116 176.870 0.275 0.000 1.115 133 L CA -0.288 54.655 54.840 0.171 0.000 0.820 133 L CB 1.581 43.712 42.059 0.120 0.000 1.135 133 L HN 0.734 nan 8.230 nan 0.000 0.445 134 S N 2.436 118.247 115.700 0.184 0.000 2.464 134 S HA 0.335 4.776 4.470 -0.048 0.000 0.313 134 S C -0.127 174.573 174.600 0.167 0.000 1.078 134 S CA -0.606 57.650 58.200 0.093 0.000 1.096 134 S CB 0.563 63.499 63.200 -0.440 0.000 1.032 134 S HN 0.284 nan 8.310 nan 0.000 0.498 135 V N 4.170 124.202 119.914 0.196 0.000 2.439 135 V HA 0.458 4.549 4.120 -0.048 0.000 0.282 135 V C 0.427 176.429 176.094 -0.154 0.000 1.039 135 V CA -0.836 61.390 62.300 -0.124 0.000 0.913 135 V CB 1.119 32.589 31.823 -0.588 0.000 0.983 135 V HN 0.683 nan 8.190 nan 0.000 0.460 136 R N 3.848 124.222 120.500 -0.210 0.000 2.265 136 R HA 0.525 4.837 4.340 -0.048 0.000 0.328 136 R C -1.519 174.571 176.300 -0.349 0.000 0.969 136 R CA -0.411 55.591 56.100 -0.162 0.000 0.832 136 R CB 0.618 30.916 30.300 -0.003 0.000 1.139 136 R HN 0.562 nan 8.270 nan 0.000 0.457 137 F N 5.560 125.447 119.950 -0.106 0.000 2.420 137 F HA 0.457 4.955 4.527 -0.049 0.000 0.342 137 F C 0.188 175.943 175.800 -0.075 0.000 1.113 137 F CA -0.691 57.241 58.000 -0.113 0.000 1.059 137 F CB 1.330 40.241 39.000 -0.148 0.000 1.128 137 F HN 0.261 nan 8.300 nan 0.000 0.475 138 I N 2.371 122.992 120.570 0.084 0.000 2.436 138 I HA 0.513 4.654 4.170 -0.048 0.000 0.289 138 I C -0.153 175.976 176.117 0.020 0.000 1.010 138 I CA -0.323 61.004 61.300 0.045 0.000 1.098 138 I CB 2.219 40.213 38.000 -0.010 0.000 1.266 138 I HN 0.568 nan 8.210 nan 0.000 0.434 139 T N 2.960 117.538 114.554 0.040 0.000 2.843 139 T HA 0.306 4.627 4.350 -0.048 0.000 0.302 139 T C -0.110 174.623 174.700 0.055 0.000 1.232 139 T CA -0.470 61.620 62.100 -0.016 0.000 1.009 139 T CB 1.716 70.539 68.868 -0.074 0.000 1.254 139 T HN 0.823 nan 8.240 nan 0.000 0.504 140 E N 1.077 121.256 120.200 -0.034 0.000 2.538 140 E HA 0.408 4.729 4.350 -0.048 0.000 0.207 140 E C -0.499 176.159 176.600 0.097 0.000 1.002 140 E CA -0.294 56.114 56.400 0.012 0.000 0.952 140 E CB 0.649 30.297 29.700 -0.087 0.000 1.031 140 E HN 0.234 nan 8.360 nan 0.000 0.476 141 V N 1.598 121.504 119.914 -0.013 0.000 2.444 141 V HA 0.413 4.504 4.120 -0.048 0.000 0.294 141 V C 1.051 176.942 176.094 -0.339 0.000 1.022 141 V CA -0.196 61.994 62.300 -0.183 0.000 0.850 141 V CB 1.286 32.765 31.823 -0.573 0.000 0.992 141 V HN 0.305 nan 8.190 nan 0.000 0.426 142 A N 6.033 128.644 122.820 -0.349 0.000 1.908 142 A HA -0.147 4.144 4.320 -0.048 0.000 0.218 142 A C 1.813 179.199 177.584 -0.329 0.000 1.181 142 A CA 2.147 53.706 52.037 -0.796 0.000 0.627 142 A CB -0.476 18.277 19.000 -0.412 0.000 0.818 142 A HN 1.073 nan 8.150 nan 0.000 0.445 143 W N -0.129 121.123 121.300 -0.080 0.000 2.425 143 W HA -0.155 4.476 4.660 -0.049 0.000 0.277 143 W C 1.486 178.018 176.519 0.022 0.000 1.231 143 W CA 0.985 58.350 57.345 0.033 0.000 1.248 143 W CB -0.717 28.790 29.460 0.080 0.000 1.117 143 W HN 0.437 nan 8.180 nan 0.000 0.568 144 Q N 1.176 120.728 119.800 -0.413 0.000 2.079 144 Q HA -0.092 4.219 4.340 -0.048 0.000 0.200 144 Q C 2.797 178.716 176.000 -0.134 0.000 0.974 144 Q CA 1.995 57.577 55.803 -0.369 0.000 0.840 144 Q CB -0.423 27.938 28.738 -0.628 0.000 0.898 144 Q HN 0.349 nan 8.270 nan 0.000 0.430 145 A N 0.313 123.006 122.820 -0.213 0.000 1.930 145 A HA -0.239 4.052 4.320 -0.048 0.000 0.217 145 A C 1.736 179.272 177.584 -0.079 0.000 1.175 145 A CA 1.635 53.560 52.037 -0.186 0.000 0.627 145 A CB -0.823 17.983 19.000 -0.322 0.000 0.815 145 A HN 0.505 nan 8.150 nan 0.000 0.443 146 H N -2.362 116.639 119.070 -0.115 0.000 2.321 146 H HA -0.186 4.341 4.556 -0.048 0.000 0.300 146 H C 1.915 177.273 175.328 0.050 0.000 1.087 146 H CA 1.636 57.678 56.048 -0.010 0.000 1.319 146 H CB -0.208 29.617 29.762 0.105 0.000 1.379 146 H HN 0.502 nan 8.280 nan 0.000 0.501 147 F N 1.416 121.404 119.950 0.063 0.000 2.091 147 F HA -0.247 4.251 4.527 -0.049 0.000 0.299 147 F C 2.429 178.163 175.800 -0.109 0.000 1.103 147 F CA 1.943 59.908 58.000 -0.059 0.000 1.228 147 F CB -0.592 38.391 39.000 -0.028 0.000 0.984 147 F HN 0.138 nan 8.300 nan 0.000 0.477 148 V N -1.438 118.469 119.914 -0.012 0.000 2.667 148 V HA -0.162 3.929 4.120 -0.048 0.000 0.252 148 V C 2.301 178.301 176.094 -0.156 0.000 1.065 148 V CA 1.904 64.073 62.300 -0.218 0.000 1.083 148 V CB -1.106 30.182 31.823 -0.891 0.000 0.692 148 V HN 0.420 nan 8.190 nan 0.000 0.468 149 K N 0.736 121.058 120.400 -0.130 0.000 2.057 149 K HA -0.217 4.074 4.320 -0.048 0.000 0.207 149 K C 2.101 178.698 176.600 -0.006 0.000 1.049 149 K CA 2.066 58.286 56.287 -0.112 0.000 0.931 149 K CB -0.192 32.157 32.500 -0.252 0.000 0.714 149 K HN 0.521 nan 8.250 nan 0.000 0.440 150 N N 0.089 118.795 118.700 0.010 0.000 2.106 150 N HA -0.101 4.610 4.740 -0.048 0.000 0.188 150 N C 1.555 176.928 175.510 -0.227 0.000 1.029 150 N CA 1.269 54.288 53.050 -0.051 0.000 0.848 150 N CB -0.059 38.334 38.487 -0.156 0.000 1.007 150 N HN 0.208 nan 8.380 nan 0.000 0.423 151 M N -0.762 118.598 119.600 -0.400 0.000 2.476 151 M HA 0.182 4.633 4.480 -0.048 0.000 0.262 151 M C 0.024 176.005 176.300 -0.532 0.000 1.111 151 M CA 0.248 55.202 55.300 -0.578 0.000 1.127 151 M CB -0.538 31.490 32.600 -0.954 0.000 1.376 151 M HN -0.105 nan 8.290 nan 0.000 0.465 152 F N -0.352 119.497 119.950 -0.168 0.000 2.461 152 F HA 0.470 4.969 4.527 -0.048 0.000 0.332 152 F C 0.671 176.505 175.800 0.057 0.000 1.073 152 F CA -1.067 56.929 58.000 -0.006 0.000 1.017 152 F CB 0.746 39.789 39.000 0.073 0.000 1.301 152 F HN -0.258 nan 8.300 nan 0.000 0.492 153 I N 1.946 122.732 120.570 0.359 0.000 2.452 153 I HA 0.165 4.306 4.170 -0.048 0.000 0.287 153 I C -0.102 176.190 176.117 0.293 0.000 1.079 153 I CA -0.139 61.358 61.300 0.328 0.000 1.387 153 I CB 0.407 38.663 38.000 0.427 0.000 1.404 153 I HN 0.342 nan 8.210 nan 0.000 0.522 154 R N 7.363 127.993 120.500 0.217 0.000 2.288 154 R HA 0.271 4.583 4.340 -0.048 0.000 0.330 154 R C -2.273 174.132 176.300 0.174 0.000 1.069 154 R CA -1.520 54.658 56.100 0.130 0.000 0.941 154 R CB -0.030 30.341 30.300 0.120 0.000 0.998 154 R HN 0.327 nan 8.270 nan 0.000 0.452 155 P HA -0.015 nan 4.420 nan 0.000 0.271 155 P C -0.269 177.132 177.300 0.167 0.000 1.218 155 P CA -0.332 62.910 63.100 0.237 0.000 0.780 155 P CB 0.878 32.606 31.700 0.048 0.000 0.901 156 S N 0.752 116.580 115.700 0.214 0.000 2.596 156 S HA 0.047 4.488 4.470 -0.048 0.000 0.260 156 S C 0.870 175.543 174.600 0.121 0.000 1.336 156 S CA -0.227 58.057 58.200 0.140 0.000 0.993 156 S CB 0.265 63.547 63.200 0.137 0.000 0.923 156 S HN 0.369 nan 8.310 nan 0.000 0.567 157 D N 0.777 121.229 120.400 0.088 0.000 2.133 157 D HA -0.140 4.471 4.640 -0.048 0.000 0.195 157 D C 1.791 178.156 176.300 0.108 0.000 0.997 157 D CA 1.833 55.883 54.000 0.083 0.000 0.840 157 D CB -0.407 40.431 40.800 0.064 0.000 0.947 157 D HN 0.819 nan 8.370 nan 0.000 0.452 158 E N 1.210 121.475 120.200 0.109 0.000 2.051 158 E HA -0.180 4.141 4.350 -0.048 0.000 0.192 158 E C 1.810 178.507 176.600 0.162 0.000 0.991 158 E CA 1.297 57.767 56.400 0.116 0.000 0.799 158 E CB -0.085 29.673 29.700 0.096 0.000 0.748 158 E HN 0.314 nan 8.360 nan 0.000 0.449 159 E N -0.176 120.152 120.200 0.213 0.000 2.153 159 E HA -0.140 4.181 4.350 -0.048 0.000 0.194 159 E C 2.168 178.991 176.600 0.372 0.000 0.988 159 E CA 0.945 57.544 56.400 0.331 0.000 0.811 159 E CB -0.119 29.877 29.700 0.493 0.000 0.746 159 E HN 0.311 nan 8.360 nan 0.000 0.466 160 L N 0.415 121.796 121.223 0.262 0.000 2.093 160 L HA -0.154 4.158 4.340 -0.048 0.000 0.208 160 L C 2.539 179.556 176.870 0.246 0.000 1.085 160 L CA 0.784 55.760 54.840 0.227 0.000 0.755 160 L CB -0.415 41.718 42.059 0.123 0.000 0.904 160 L HN 0.167 nan 8.230 nan 0.000 0.435 161 A N 0.118 123.051 122.820 0.189 0.000 1.902 161 A HA -0.119 4.172 4.320 -0.048 0.000 0.217 161 A C 2.031 179.706 177.584 0.153 0.000 1.181 161 A CA 1.750 53.874 52.037 0.145 0.000 0.623 161 A CB -0.929 18.136 19.000 0.108 0.000 0.818 161 A HN 0.432 nan 8.150 nan 0.000 0.443 162 G N -1.948 106.958 108.800 0.177 0.000 3.518 162 G HA2 0.368 4.300 3.960 -0.048 0.000 0.273 162 G HA3 0.368 4.300 3.960 -0.048 0.000 0.273 162 G C -0.090 174.925 174.900 0.193 0.000 1.199 162 G CA -0.464 44.728 45.100 0.154 0.000 0.899 162 G HN 0.275 nan 8.290 nan 0.000 0.533 163 F N 1.568 121.585 119.950 0.112 0.000 2.467 163 F HA 0.438 4.936 4.527 -0.048 0.000 0.362 163 F C 0.490 176.347 175.800 0.096 0.000 1.090 163 F CA -0.120 57.952 58.000 0.120 0.000 1.202 163 F CB 0.785 39.844 39.000 0.098 0.000 1.113 163 F HN -0.163 nan 8.300 nan 0.000 0.541 164 K N 7.785 128.035 120.400 -0.251 0.000 2.572 164 K HA 0.326 4.617 4.320 -0.048 0.000 0.244 164 K C -2.540 173.941 176.600 -0.199 0.000 0.965 164 K CA -1.890 54.338 56.287 -0.098 0.000 0.943 164 K CB 1.462 33.928 32.500 -0.057 0.000 1.154 164 K HN 0.321 nan 8.250 nan 0.000 0.447 165 P HA -0.017 nan 4.420 nan 0.000 0.264 165 P C -0.317 177.001 177.300 0.031 0.000 1.193 165 P CA 0.225 63.375 63.100 0.083 0.000 0.763 165 P CB 0.718 32.549 31.700 0.218 0.000 0.810 166 D N 1.012 121.438 120.400 0.045 0.000 2.389 166 D HA 0.231 4.842 4.640 -0.048 0.000 0.206 166 D C -0.636 175.764 176.300 0.165 0.000 1.055 166 D CA 0.442 54.497 54.000 0.091 0.000 0.856 166 D CB 0.188 41.061 40.800 0.122 0.000 0.957 166 D HN 0.213 nan 8.370 nan 0.000 0.509 167 F N 0.227 120.164 119.950 -0.022 0.000 2.672 167 F HA 0.335 4.834 4.527 -0.048 0.000 0.311 167 F C -1.574 174.138 175.800 -0.146 0.000 1.113 167 F CA -1.054 56.916 58.000 -0.049 0.000 0.996 167 F CB 1.422 40.403 39.000 -0.032 0.000 1.286 167 F HN -0.366 nan 8.300 nan 0.000 0.441 168 I N 5.130 125.653 120.570 -0.078 0.000 2.433 168 I HA 0.504 4.645 4.170 -0.048 0.000 0.292 168 I C -0.884 175.186 176.117 -0.078 0.000 1.001 168 I CA -0.981 60.203 61.300 -0.193 0.000 1.119 168 I CB 1.508 39.279 38.000 -0.382 0.000 1.289 168 I HN 0.185 nan 8.210 nan 0.000 0.438 169 V N 6.849 126.648 119.914 -0.192 0.000 2.350 169 V HA 0.424 4.515 4.120 -0.048 0.000 0.285 169 V C 0.126 176.179 176.094 -0.069 0.000 1.014 169 V CA -0.450 61.799 62.300 -0.086 0.000 0.831 169 V CB 1.607 33.364 31.823 -0.111 0.000 1.000 169 V HN 0.614 nan 8.190 nan 0.000 0.433 170 M N 4.705 124.267 119.600 -0.064 0.000 2.066 170 M HA 0.396 4.847 4.480 -0.048 0.000 0.340 170 M C -0.073 176.172 176.300 -0.091 0.000 1.053 170 M CA -0.192 55.060 55.300 -0.081 0.000 0.983 170 M CB 0.990 33.530 32.600 -0.099 0.000 1.520 170 M HN 0.506 nan 8.290 nan 0.000 0.428 171 N N 2.530 121.170 118.700 -0.100 0.000 2.469 171 N HA 0.263 4.974 4.740 -0.048 0.000 0.239 171 N C -0.172 175.203 175.510 -0.225 0.000 1.053 171 N CA 0.084 53.031 53.050 -0.172 0.000 0.937 171 N CB 1.191 39.566 38.487 -0.187 0.000 1.163 171 N HN 0.893 nan 8.380 nan 0.000 0.509 172 G N 2.024 110.677 108.800 -0.246 0.000 4.637 172 G HA2 0.336 4.267 3.960 -0.048 0.000 0.308 172 G HA3 0.336 4.267 3.960 -0.048 0.000 0.308 172 G C 1.137 175.830 174.900 -0.346 0.000 1.377 172 G CA -0.045 44.904 45.100 -0.252 0.000 1.176 172 G HN 0.612 nan 8.290 nan 0.000 0.601 173 A N 1.129 123.671 122.820 -0.463 0.000 1.948 173 A HA -0.104 4.187 4.320 -0.048 0.000 0.220 173 A C 2.165 179.489 177.584 -0.433 0.000 1.177 173 A CA 1.398 53.103 52.037 -0.554 0.000 0.636 173 A CB -0.133 18.324 19.000 -0.906 0.000 0.815 173 A HN 0.426 nan 8.150 nan 0.000 0.449 174 K N -0.919 119.227 120.400 -0.424 0.000 2.486 174 K HA 0.021 4.312 4.320 -0.048 0.000 0.194 174 K C 0.678 177.265 176.600 -0.022 0.000 1.033 174 K CA 0.482 56.688 56.287 -0.135 0.000 1.004 174 K CB -0.469 31.942 32.500 -0.148 0.000 0.798 174 K HN 0.782 nan 8.250 nan 0.000 0.495 175 C N 0.093 119.348 119.300 -0.075 0.000 2.399 175 C HA 0.695 5.127 4.460 -0.048 0.000 0.348 175 C C 0.501 175.504 174.990 0.021 0.000 1.183 175 C CA -0.736 58.281 59.018 -0.002 0.000 2.023 175 C CB 1.214 28.955 27.740 0.001 0.000 2.361 175 C HN 0.307 nan 8.230 nan 0.000 0.521 176 T N -0.051 114.572 114.554 0.115 0.000 2.831 176 T HA 0.524 4.845 4.350 -0.048 0.000 0.287 176 T C -0.960 173.922 174.700 0.303 0.000 1.070 176 T CA -0.457 61.757 62.100 0.190 0.000 1.010 176 T CB 1.417 70.379 68.868 0.157 0.000 1.264 176 T HN 0.887 nan 8.240 nan 0.000 0.532 177 N N 1.640 120.563 118.700 0.371 0.000 2.558 177 N HA 0.428 5.140 4.740 -0.048 0.000 0.242 177 N C -2.037 173.708 175.510 0.392 0.000 0.979 177 N CA -2.588 50.675 53.050 0.355 0.000 0.931 177 N CB 1.534 40.211 38.487 0.316 0.000 1.122 177 N HN 0.294 nan 8.380 nan 0.000 0.508 178 P HA 0.013 nan 4.420 nan 0.000 0.237 178 P C 0.261 177.644 177.300 0.139 0.000 1.178 178 P CA 0.763 64.015 63.100 0.255 0.000 0.766 178 P CB 0.549 32.344 31.700 0.160 0.000 0.876 179 Q N -1.108 118.761 119.800 0.115 0.000 2.280 179 Q HA 0.043 4.354 4.340 -0.048 0.000 0.201 179 Q C 1.583 177.525 176.000 -0.097 0.000 0.890 179 Q CA 0.095 55.852 55.803 -0.077 0.000 0.947 179 Q CB -0.824 27.767 28.738 -0.245 0.000 1.081 179 Q HN 0.492 nan 8.270 nan 0.000 0.502 180 W N 0.317 121.593 121.300 -0.040 0.000 2.342 180 W HA -0.179 4.452 4.660 -0.048 0.000 0.297 180 W C 0.609 177.105 176.519 -0.039 0.000 1.213 180 W CA 0.854 58.175 57.345 -0.039 0.000 1.251 180 W CB -0.463 29.018 29.460 0.035 0.000 1.136 180 W HN 0.092 nan 8.180 nan 0.000 0.526 181 K N 1.258 121.153 120.400 -0.841 0.000 2.025 181 K HA -0.214 4.077 4.320 -0.048 0.000 0.207 181 K C 2.015 178.404 176.600 -0.352 0.000 1.049 181 K CA 2.388 58.182 56.287 -0.821 0.000 0.933 181 K CB -0.287 31.624 32.500 -0.981 0.000 0.714 181 K HN 0.188 nan 8.250 nan 0.000 0.438 182 E N 0.883 120.907 120.200 -0.293 0.000 2.274 182 E HA -0.171 4.150 4.350 -0.048 0.000 0.194 182 E C 1.250 177.759 176.600 -0.150 0.000 0.996 182 E CA 1.189 57.474 56.400 -0.192 0.000 0.840 182 E CB -0.074 29.520 29.700 -0.176 0.000 0.772 182 E HN 0.268 nan 8.360 nan 0.000 0.491 183 Q N 0.054 119.767 119.800 -0.145 0.000 2.320 183 Q HA 0.209 4.520 4.340 -0.048 0.000 0.201 183 Q C 0.608 176.566 176.000 -0.070 0.000 0.910 183 Q CA 0.229 55.957 55.803 -0.125 0.000 0.946 183 Q CB 0.598 29.233 28.738 -0.171 0.000 1.062 183 Q HN 0.502 nan 8.270 nan 0.000 0.503 184 G N 1.201 109.984 108.800 -0.029 0.000 2.198 184 G HA2 -0.278 3.653 3.960 -0.048 0.000 0.260 184 G HA3 -0.278 3.653 3.960 -0.048 0.000 0.260 184 G C 0.012 174.977 174.900 0.107 0.000 1.025 184 G CA 0.143 45.263 45.100 0.033 0.000 0.769 184 G HN 0.256 nan 8.290 nan 0.000 0.507 185 L N -1.175 120.144 121.223 0.159 0.000 2.431 185 L HA 0.394 4.705 4.340 -0.048 0.000 0.260 185 L C 1.708 178.843 176.870 0.442 0.000 1.098 185 L CA -0.266 54.699 54.840 0.208 0.000 0.800 185 L CB 0.727 42.817 42.059 0.053 0.000 1.210 185 L HN 0.163 nan 8.230 nan 0.000 0.465 186 N N -0.613 118.330 118.700 0.403 0.000 2.250 186 N HA -0.097 4.614 4.740 -0.048 0.000 0.181 186 N C 0.158 175.593 175.510 -0.125 0.000 1.017 186 N CA 0.915 54.111 53.050 0.243 0.000 0.866 186 N CB 0.444 39.056 38.487 0.209 0.000 0.985 186 N HN 0.713 nan 8.380 nan 0.000 0.429 187 S N -1.841 113.631 115.700 -0.380 0.000 2.703 187 S HA 0.121 4.562 4.470 -0.048 0.000 0.273 187 S C 0.168 174.157 174.600 -1.018 0.000 1.178 187 S CA -0.462 57.039 58.200 -1.165 0.000 0.838 187 S CB 0.440 63.329 63.200 -0.519 0.000 1.178 187 S HN 0.302 nan 8.310 nan 0.000 0.494 188 E N 0.402 119.978 120.200 -1.041 0.000 2.478 188 E HA 0.023 4.344 4.350 -0.048 0.000 0.198 188 E C -0.019 176.613 176.600 0.054 0.000 1.046 188 E CA 0.317 56.539 56.400 -0.297 0.000 0.870 188 E CB -0.580 29.089 29.700 -0.051 0.000 0.818 188 E HN 0.563 nan 8.360 nan 0.000 0.527 189 N N 0.735 119.426 118.700 -0.016 0.000 2.476 189 N HA 0.492 5.203 4.740 -0.048 0.000 0.275 189 N C -0.935 174.663 175.510 0.147 0.000 1.190 189 N CA -0.659 52.373 53.050 -0.031 0.000 0.977 189 N CB 0.715 39.133 38.487 -0.115 0.000 1.200 189 N HN 0.190 nan 8.380 nan 0.000 0.515 190 F N -3.104 116.820 119.950 -0.043 0.000 2.654 190 F HA 0.562 5.060 4.527 -0.049 0.000 0.314 190 F C -1.807 173.991 175.800 -0.002 0.000 1.116 190 F CA -1.199 56.822 58.000 0.035 0.000 1.017 190 F CB 0.786 39.802 39.000 0.026 0.000 1.285 190 F HN 0.103 nan 8.300 nan 0.000 0.448 191 V N 2.797 122.850 119.914 0.231 0.000 2.340 191 V HA 0.820 4.912 4.120 -0.048 0.000 0.277 191 V C -0.203 175.991 176.094 0.167 0.000 1.017 191 V CA -0.418 61.941 62.300 0.099 0.000 0.820 191 V CB 0.765 32.656 31.823 0.113 0.000 1.028 191 V HN 1.178 nan 8.190 nan 0.000 0.436 192 A N 4.720 127.581 122.820 0.068 0.000 2.355 192 A HA 0.991 5.282 4.320 -0.048 0.000 0.324 192 A C -1.214 176.402 177.584 0.053 0.000 1.117 192 A CA -0.404 51.782 52.037 0.249 0.000 0.785 192 A CB 1.210 20.448 19.000 0.397 0.000 1.254 192 A HN 0.568 nan 8.150 nan 0.000 0.453 193 F N 1.374 121.598 119.950 0.457 0.000 2.551 193 F HA 0.522 5.020 4.527 -0.047 0.000 0.316 193 F C 0.199 175.969 175.800 -0.049 0.000 1.089 193 F CA -0.666 57.515 58.000 0.301 0.000 0.915 193 F CB 2.338 41.465 39.000 0.213 0.000 1.186 193 F HN 0.555 nan 8.300 nan 0.000 0.456 194 N N 3.230 121.818 118.700 -0.187 0.000 2.504 194 N HA 0.248 4.959 4.740 -0.048 0.000 0.280 194 N C -0.399 174.944 175.510 -0.278 0.000 1.052 194 N CA -0.312 52.359 53.050 -0.631 0.000 0.887 194 N CB 1.506 38.878 38.487 -1.858 0.000 1.323 194 N HN 0.556 nan 8.380 nan 0.000 0.509 195 L N 2.277 123.430 121.223 -0.117 0.000 2.509 195 L HA 0.083 4.394 4.340 -0.048 0.000 0.222 195 L C 1.602 178.455 176.870 -0.029 0.000 1.123 195 L CA 0.769 55.632 54.840 0.037 0.000 0.856 195 L CB -0.815 41.337 42.059 0.155 0.000 0.985 195 L HN 0.520 nan 8.230 nan 0.000 0.456 196 T N -0.554 113.924 114.554 -0.127 0.000 2.814 196 T HA -0.071 4.250 4.350 -0.048 0.000 0.254 196 T C 1.569 176.182 174.700 -0.145 0.000 1.037 196 T CA 0.876 62.911 62.100 -0.108 0.000 1.143 196 T CB 0.151 68.949 68.868 -0.116 0.000 0.866 196 T HN 0.319 nan 8.240 nan 0.000 0.431 197 E N 0.743 120.801 120.200 -0.238 0.000 2.481 197 E HA 0.078 4.399 4.350 -0.048 0.000 0.195 197 E C -0.160 176.277 176.600 -0.273 0.000 1.047 197 E CA -0.121 56.167 56.400 -0.187 0.000 0.867 197 E CB 0.193 29.822 29.700 -0.119 0.000 0.858 197 E HN 0.151 nan 8.360 nan 0.000 0.513 198 R N 0.215 120.457 120.500 -0.430 0.000 3.146 198 R HA -0.176 4.135 4.340 -0.048 0.000 0.250 198 R C -0.482 175.030 176.300 -1.314 0.000 0.912 198 R CA 0.743 56.258 56.100 -0.974 0.000 0.633 198 R CB -2.128 27.765 30.300 -0.679 0.000 1.180 198 R HN 0.304 nan 8.270 nan 0.000 0.464 199 M N 0.185 119.341 119.600 -0.741 0.000 2.433 199 M HA 0.244 4.695 4.480 -0.048 0.000 0.290 199 M C -1.004 175.523 176.300 0.379 0.000 1.173 199 M CA -0.547 54.686 55.300 -0.111 0.000 0.905 199 M CB 2.588 35.297 32.600 0.183 0.000 1.692 199 M HN 0.255 nan 8.290 nan 0.000 0.462 200 Q N 3.984 124.015 119.800 0.385 0.000 2.312 200 Q HA 0.688 4.999 4.340 -0.048 0.000 0.263 200 Q C -2.103 173.928 176.000 0.051 0.000 0.995 200 Q CA -0.661 55.231 55.803 0.149 0.000 0.853 200 Q CB 1.673 30.427 28.738 0.027 0.000 1.300 200 Q HN 0.779 nan 8.270 nan 0.000 0.448 201 L N 4.915 126.124 121.223 -0.023 0.000 2.346 201 L HA 0.597 4.908 4.340 -0.048 0.000 0.276 201 L C -0.720 176.111 176.870 -0.065 0.000 1.006 201 L CA -0.764 54.041 54.840 -0.058 0.000 0.817 201 L CB 1.841 43.818 42.059 -0.137 0.000 1.272 201 L HN 0.615 nan 8.230 nan 0.000 0.421 202 I N 1.867 122.341 120.570 -0.159 0.000 2.436 202 I HA 0.627 4.769 4.170 -0.048 0.000 0.289 202 I C 0.149 175.886 176.117 -0.633 0.000 1.010 202 I CA -0.367 60.728 61.300 -0.342 0.000 1.098 202 I CB 2.077 39.923 38.000 -0.257 0.000 1.266 202 I HN 0.634 nan 8.210 nan 0.000 0.434 203 G N 2.478 110.512 108.800 -1.277 0.000 2.591 203 G HA2 0.563 4.494 3.960 -0.048 0.000 0.306 203 G HA3 0.563 4.494 3.960 -0.048 0.000 0.306 203 G C 0.407 174.808 174.900 -0.831 0.000 1.334 203 G CA -0.023 44.282 45.100 -1.326 0.000 0.981 203 G HN 0.968 nan 8.290 nan 0.000 0.491 204 G N 0.397 108.941 108.800 -0.426 0.000 2.579 204 G HA2 -0.204 3.727 3.960 -0.048 0.000 0.222 204 G HA3 -0.204 3.727 3.960 -0.048 0.000 0.222 204 G C 0.910 175.741 174.900 -0.114 0.000 1.201 204 G CA 1.063 46.054 45.100 -0.181 0.000 0.710 204 G HN 1.736 nan 8.290 nan 0.000 0.516 205 T N -0.269 114.014 114.554 -0.451 0.000 2.806 205 T HA 0.483 4.804 4.350 -0.048 0.000 0.290 205 T C 0.867 175.556 174.700 -0.017 0.000 0.966 205 T CA 0.382 62.182 62.100 -0.500 0.000 1.060 205 T CB 0.560 68.740 68.868 -1.146 0.000 0.927 205 T HN 0.349 nan 8.240 nan 0.000 0.485 206 W N 3.141 124.419 121.300 -0.036 0.000 3.003 206 W HA 0.249 4.880 4.660 -0.049 0.000 0.257 206 W C 0.394 176.996 176.519 0.138 0.000 1.308 206 W CA -0.901 56.464 57.345 0.034 0.000 1.529 206 W CB -0.805 28.769 29.460 0.190 0.000 1.115 206 W HN 0.726 nan 8.180 nan 0.000 0.659 207 Y N 1.872 122.311 120.300 0.232 0.000 2.804 207 Y HA 0.152 4.672 4.550 -0.049 0.000 0.338 207 Y C 1.667 177.543 175.900 -0.039 0.000 1.252 207 Y CA 0.551 58.739 58.100 0.147 0.000 1.576 207 Y CB 0.652 39.185 38.460 0.122 0.000 1.223 207 Y HN 0.037 nan 8.280 nan 0.000 0.536 208 G N 4.142 112.570 108.800 -0.620 0.000 2.432 208 G HA2 -0.258 3.673 3.960 -0.048 0.000 0.219 208 G HA3 -0.258 3.673 3.960 -0.048 0.000 0.219 208 G C 1.705 175.808 174.900 -1.329 0.000 1.135 208 G CA 0.586 44.996 45.100 -1.150 0.000 0.767 208 G HN 0.958 nan 8.290 nan 0.000 0.550 209 G N 0.854 108.795 108.800 -1.432 0.000 2.517 209 G HA2 -0.219 3.712 3.960 -0.048 0.000 0.222 209 G HA3 -0.219 3.712 3.960 -0.048 0.000 0.222 209 G C 1.583 176.469 174.900 -0.022 0.000 1.109 209 G CA 1.147 45.905 45.100 -0.571 0.000 0.746 209 G HN 0.427 nan 8.290 nan 0.000 0.576 210 E N 0.111 120.325 120.200 0.023 0.000 2.160 210 E HA -0.102 4.219 4.350 -0.048 0.000 0.195 210 E C 2.560 179.290 176.600 0.216 0.000 0.991 210 E CA 0.861 57.368 56.400 0.178 0.000 0.810 210 E CB -0.282 29.484 29.700 0.109 0.000 0.742 210 E HN 0.547 nan 8.360 nan 0.000 0.466 211 M N 0.432 120.124 119.600 0.154 0.000 2.123 211 M HA -0.104 4.347 4.480 -0.048 0.000 0.263 211 M C 2.446 179.068 176.300 0.536 0.000 1.069 211 M CA 1.220 56.720 55.300 0.334 0.000 1.133 211 M CB -0.248 32.522 32.600 0.283 0.000 1.356 211 M HN -0.064 nan 8.290 nan 0.000 0.415 212 K N 0.516 121.198 120.400 0.470 0.000 1.991 212 K HA -0.141 4.150 4.320 -0.048 0.000 0.212 212 K C 1.816 178.586 176.600 0.283 0.000 1.049 212 K CA 2.108 58.599 56.287 0.340 0.000 0.932 212 K CB -0.106 32.468 32.500 0.123 0.000 0.717 212 K HN 0.157 nan 8.250 nan 0.000 0.441 213 S N 0.102 115.963 115.700 0.269 0.000 2.428 213 S HA -0.011 4.430 4.470 -0.048 0.000 0.230 213 S C 1.862 176.717 174.600 0.424 0.000 1.014 213 S CA 0.798 59.178 58.200 0.300 0.000 0.957 213 S CB -0.070 63.385 63.200 0.425 0.000 0.784 213 S HN 0.630 nan 8.310 nan 0.000 0.499 214 G N 2.115 111.206 108.800 0.485 0.000 2.404 214 G HA2 -0.159 3.772 3.960 -0.048 0.000 0.215 214 G HA3 -0.159 3.772 3.960 -0.048 0.000 0.215 214 G C 1.346 176.499 174.900 0.421 0.000 1.174 214 G CA 0.762 46.241 45.100 0.632 0.000 0.780 214 G HN 0.303 nan 8.290 nan 0.000 0.537 215 M N -0.155 119.691 119.600 0.409 0.000 2.175 215 M HA 0.115 4.566 4.480 -0.048 0.000 0.264 215 M C 2.245 178.696 176.300 0.251 0.000 1.063 215 M CA 0.403 55.864 55.300 0.268 0.000 1.119 215 M CB -1.207 31.687 32.600 0.490 0.000 1.377 215 M HN 0.257 nan 8.290 nan 0.000 0.415 216 F N 1.418 121.452 119.950 0.139 0.000 2.095 216 F HA -0.177 4.321 4.527 -0.049 0.000 0.298 216 F C 2.438 178.305 175.800 0.112 0.000 1.104 216 F CA 1.478 59.547 58.000 0.115 0.000 1.232 216 F CB -0.743 38.251 39.000 -0.010 0.000 0.987 216 F HN 0.111 nan 8.300 nan 0.000 0.475 217 S N 0.213 115.941 115.700 0.048 0.000 2.387 217 S HA -0.233 4.208 4.470 -0.048 0.000 0.230 217 S C 2.034 176.585 174.600 -0.080 0.000 1.035 217 S CA 1.625 59.769 58.200 -0.094 0.000 1.014 217 S CB -0.285 62.815 63.200 -0.166 0.000 0.836 217 S HN 0.312 nan 8.310 nan 0.000 0.466 218 M N 0.430 119.992 119.600 -0.064 0.000 2.200 218 M HA 0.118 4.569 4.480 -0.048 0.000 0.265 218 M C 1.986 178.301 176.300 0.025 0.000 1.066 218 M CA 1.140 56.418 55.300 -0.037 0.000 1.127 218 M CB -1.128 31.302 32.600 -0.283 0.000 1.379 218 M HN 0.306 nan 8.290 nan 0.000 0.420 219 M N 0.211 119.794 119.600 -0.027 0.000 2.175 219 M HA -0.138 4.313 4.480 -0.048 0.000 0.264 219 M C 1.550 177.883 176.300 0.055 0.000 1.063 219 M CA 1.244 56.503 55.300 -0.068 0.000 1.119 219 M CB -1.645 30.750 32.600 -0.342 0.000 1.377 219 M HN 0.254 nan 8.290 nan 0.000 0.415 220 N N -0.279 118.450 118.700 0.048 0.000 2.381 220 N HA -0.158 4.553 4.740 -0.048 0.000 0.182 220 N C 1.553 177.169 175.510 0.177 0.000 1.025 220 N CA 0.922 54.054 53.050 0.136 0.000 0.888 220 N CB -0.319 38.130 38.487 -0.064 0.000 0.965 220 N HN 0.397 nan 8.380 nan 0.000 0.438 221 Y N 1.049 121.312 120.300 -0.063 0.000 2.201 221 Y HA 0.120 4.641 4.550 -0.049 0.000 0.292 221 Y C 2.049 177.906 175.900 -0.072 0.000 1.119 221 Y CA 1.016 59.030 58.100 -0.144 0.000 1.127 221 Y CB -0.420 37.947 38.460 -0.156 0.000 1.019 221 Y HN -0.111 nan 8.280 nan 0.000 0.514 222 L N -1.013 120.160 121.223 -0.084 0.000 2.072 222 L HA -0.162 4.149 4.340 -0.048 0.000 0.205 222 L C 2.183 178.997 176.870 -0.093 0.000 1.079 222 L CA 0.566 55.319 54.840 -0.145 0.000 0.752 222 L CB -0.624 41.440 42.059 0.007 0.000 0.906 222 L HN 0.212 nan 8.230 nan 0.000 0.436 223 L N 0.009 121.229 121.223 -0.005 0.000 2.005 223 L HA -0.084 4.227 4.340 -0.048 0.000 0.207 223 L C -0.301 176.581 176.870 0.021 0.000 1.072 223 L CA 2.124 57.004 54.840 0.067 0.000 0.744 223 L CB -1.860 40.316 42.059 0.196 0.000 0.895 223 L HN 0.114 nan 8.230 nan 0.000 0.433 224 P HA -0.111 nan 4.420 nan 0.000 0.222 224 P C 1.872 179.085 177.300 -0.144 0.000 1.147 224 P CA 1.080 64.111 63.100 -0.114 0.000 0.790 224 P CB 0.011 31.533 31.700 -0.296 0.000 0.780 225 L N -0.952 120.164 121.223 -0.177 0.000 2.362 225 L HA -0.078 4.233 4.340 -0.048 0.000 0.219 225 L C 1.472 178.283 176.870 -0.099 0.000 1.134 225 L CA 1.304 56.041 54.840 -0.170 0.000 0.807 225 L CB -0.549 41.354 42.059 -0.259 0.000 0.927 225 L HN 0.000 nan 8.230 nan 0.000 0.447 226 K N -0.279 120.085 120.400 -0.059 0.000 2.514 226 K HA 0.262 4.553 4.320 -0.048 0.000 0.207 226 K C 0.971 177.575 176.600 0.005 0.000 1.035 226 K CA 0.416 56.692 56.287 -0.018 0.000 1.113 226 K CB 0.898 33.402 32.500 0.006 0.000 0.846 226 K HN 0.208 nan 8.250 nan 0.000 0.491 227 G N 1.799 110.593 108.800 -0.011 0.000 2.155 227 G HA2 -0.273 3.658 3.960 -0.048 0.000 0.257 227 G HA3 -0.273 3.658 3.960 -0.048 0.000 0.257 227 G C 0.049 174.975 174.900 0.044 0.000 0.983 227 G CA -0.021 45.078 45.100 -0.001 0.000 0.676 227 G HN 0.309 nan 8.290 nan 0.000 0.528 228 I N 1.387 122.012 120.570 0.091 0.000 2.321 228 I HA 0.582 4.723 4.170 -0.048 0.000 0.291 228 I C 0.983 177.222 176.117 0.204 0.000 0.998 228 I CA -0.521 60.895 61.300 0.194 0.000 1.227 228 I CB 1.641 39.819 38.000 0.297 0.000 1.368 228 I HN 0.276 nan 8.210 nan 0.000 0.466 229 A N 4.742 127.702 122.820 0.234 0.000 2.498 229 A HA 0.376 4.667 4.320 -0.048 0.000 0.239 229 A C 0.158 177.970 177.584 0.380 0.000 1.068 229 A CA 0.134 52.348 52.037 0.296 0.000 0.766 229 A CB 0.420 19.621 19.000 0.335 0.000 1.003 229 A HN 0.621 nan 8.150 nan 0.000 0.497 230 S N 1.943 117.913 115.700 0.451 0.000 2.707 230 S HA 0.685 5.126 4.470 -0.048 0.000 0.303 230 S C -0.710 174.214 174.600 0.541 0.000 1.132 230 S CA -0.578 57.929 58.200 0.512 0.000 1.046 230 S CB 0.071 63.593 63.200 0.536 0.000 1.004 230 S HN 0.606 nan 8.310 nan 0.000 0.483 231 M N 4.217 124.092 119.600 0.457 0.000 2.393 231 M HA 0.326 4.777 4.480 -0.048 0.000 0.299 231 M C -0.546 176.059 176.300 0.508 0.000 1.103 231 M CA -0.596 55.016 55.300 0.520 0.000 0.910 231 M CB 2.262 35.053 32.600 0.318 0.000 1.659 231 M HN 0.711 nan 8.290 nan 0.000 0.445 232 H N 3.445 122.828 119.070 0.521 0.000 2.882 232 H HA 0.451 4.978 4.556 -0.048 0.000 0.258 232 H C -1.341 174.002 175.328 0.025 0.000 1.579 232 H CA -0.528 55.743 56.048 0.372 0.000 1.340 232 H CB 0.218 30.329 29.762 0.582 0.000 1.645 232 H HN 0.872 nan 8.280 nan 0.000 0.541 233 C N 2.307 121.485 119.300 -0.203 0.000 3.170 233 C HA 0.609 5.040 4.460 -0.048 0.000 0.319 233 C C 0.202 175.091 174.990 -0.167 0.000 1.260 233 C CA -0.873 57.907 59.018 -0.397 0.000 1.374 233 C CB 1.198 28.401 27.740 -0.894 0.000 1.739 233 C HN 0.721 nan 8.230 nan 0.000 0.479 234 S N 1.718 117.334 115.700 -0.139 0.000 2.669 234 S HA 0.903 5.344 4.470 -0.048 0.000 0.270 234 S C -0.205 174.279 174.600 -0.195 0.000 1.225 234 S CA 0.141 58.288 58.200 -0.088 0.000 0.991 234 S CB 1.394 64.516 63.200 -0.130 0.000 0.987 234 S HN 2.577 nan 8.310 nan 0.000 0.552 235 A N 1.169 123.831 122.820 -0.263 0.000 2.566 235 A HA 0.730 5.022 4.320 -0.048 0.000 0.297 235 A C -0.787 176.737 177.584 -0.101 0.000 1.059 235 A CA -0.960 50.892 52.037 -0.307 0.000 0.691 235 A CB 0.870 19.352 19.000 -0.863 0.000 1.282 235 A HN 1.152 nan 8.150 nan 0.000 0.401 236 N N -0.437 118.260 118.700 -0.005 0.000 2.732 236 N HA 0.712 5.423 4.740 -0.048 0.000 0.259 236 N C -2.030 173.465 175.510 -0.025 0.000 1.402 236 N CA -0.803 52.250 53.050 0.005 0.000 0.829 236 N CB 2.244 40.758 38.487 0.044 0.000 1.495 236 N HN 0.864 nan 8.380 nan 0.000 0.511 237 V N 0.041 119.943 119.914 -0.020 0.000 2.760 237 V HA 0.701 4.792 4.120 -0.048 0.000 0.309 237 V C 0.206 176.290 176.094 -0.017 0.000 1.077 237 V CA -0.193 62.089 62.300 -0.031 0.000 0.910 237 V CB 1.324 33.125 31.823 -0.036 0.000 1.008 237 V HN 0.953 nan 8.190 nan 0.000 0.424 238 G N 3.119 111.908 108.800 -0.019 0.000 2.599 238 G HA2 0.473 4.404 3.960 -0.048 0.000 0.264 238 G HA3 0.473 4.404 3.960 -0.048 0.000 0.264 238 G C 0.792 175.685 174.900 -0.010 0.000 1.200 238 G CA 0.421 45.512 45.100 -0.014 0.000 0.896 238 G HN 1.368 nan 8.290 nan 0.000 0.536 239 E N -0.545 119.650 120.200 -0.008 0.000 2.171 239 E HA -0.175 4.146 4.350 -0.048 0.000 0.197 239 E C 2.400 178.998 176.600 -0.003 0.000 0.997 239 E CA 2.512 58.909 56.400 -0.005 0.000 0.810 239 E CB -0.928 28.768 29.700 -0.005 0.000 0.738 239 E HN 0.905 nan 8.360 nan 0.000 0.467 240 K N -0.698 119.700 120.400 -0.004 0.000 2.486 240 K HA 0.384 4.675 4.320 -0.048 0.000 0.194 240 K C 2.072 178.674 176.600 0.002 0.000 1.033 240 K CA 1.283 57.570 56.287 -0.000 0.000 1.004 240 K CB -0.776 31.723 32.500 -0.001 0.000 0.798 240 K HN 1.635 nan 8.250 nan 0.000 0.495 241 G N 1.776 110.574 108.800 -0.003 0.000 2.141 241 G HA2 -0.215 3.716 3.960 -0.048 0.000 0.231 241 G HA3 -0.215 3.716 3.960 -0.048 0.000 0.231 241 G C -0.330 174.566 174.900 -0.007 0.000 0.984 241 G CA 0.102 45.201 45.100 -0.002 0.000 0.660 241 G HN 0.848 nan 8.290 nan 0.000 0.525 242 D N 0.556 120.948 120.400 -0.013 0.000 2.317 242 D HA 0.433 5.044 4.640 -0.048 0.000 0.252 242 D C 0.231 176.502 176.300 -0.048 0.000 1.174 242 D CA -0.409 53.578 54.000 -0.021 0.000 0.866 242 D CB 2.151 42.939 40.800 -0.020 0.000 1.127 242 D HN 0.125 nan 8.370 nan 0.000 0.467 243 V N 1.186 121.057 119.914 -0.071 0.000 2.483 243 V HA 0.669 4.760 4.120 -0.048 0.000 0.295 243 V C 0.289 176.276 176.094 -0.178 0.000 1.035 243 V CA -0.784 61.439 62.300 -0.129 0.000 0.896 243 V CB 1.316 33.035 31.823 -0.173 0.000 0.986 243 V HN 0.900 nan 8.190 nan 0.000 0.447 244 A N 4.136 126.824 122.820 -0.220 0.000 2.386 244 A HA 0.920 5.211 4.320 -0.048 0.000 0.311 244 A C -0.696 176.628 177.584 -0.434 0.000 1.068 244 A CA -0.589 51.234 52.037 -0.356 0.000 0.743 244 A CB 1.940 20.669 19.000 -0.452 0.000 1.258 244 A HN 1.290 nan 8.150 nan 0.000 0.429 245 V N -1.126 118.490 119.914 -0.496 0.000 2.715 245 V HA 0.874 4.965 4.120 -0.048 0.000 0.310 245 V C -1.078 174.732 176.094 -0.473 0.000 1.054 245 V CA -0.869 61.173 62.300 -0.429 0.000 0.928 245 V CB 1.246 32.829 31.823 -0.400 0.000 1.007 245 V HN 0.653 nan 8.190 nan 0.000 0.437 246 F N 3.277 123.100 119.950 -0.211 0.000 2.434 246 F HA 0.649 5.148 4.527 -0.047 0.000 0.367 246 F C -0.142 175.576 175.800 -0.136 0.000 1.093 246 F CA -0.473 57.469 58.000 -0.096 0.000 1.085 246 F CB 0.987 39.913 39.000 -0.123 0.000 1.322 246 F HN 0.405 nan 8.300 nan 0.000 0.452 247 F N 1.335 121.370 119.950 0.142 0.000 2.403 247 F HA 0.722 5.223 4.527 -0.044 0.000 0.320 247 F C 0.921 176.577 175.800 -0.241 0.000 1.176 247 F CA -0.079 57.929 58.000 0.014 0.000 1.206 247 F CB 1.218 40.282 39.000 0.107 0.000 1.235 247 F HN 0.527 nan 8.300 nan 0.000 0.565 248 G N 0.893 109.639 108.800 -0.090 0.000 2.368 248 G HA2 0.297 4.228 3.960 -0.048 0.000 0.303 248 G HA3 0.297 4.228 3.960 -0.048 0.000 0.303 248 G C -1.559 173.387 174.900 0.076 0.000 1.590 248 G CA -1.210 43.808 45.100 -0.136 0.000 0.938 248 G HN 0.603 nan 8.290 nan 0.000 0.675 249 L N 0.476 121.836 121.223 0.228 0.000 2.470 249 L HA 0.508 4.819 4.340 -0.048 0.000 0.243 249 L C 1.655 178.636 176.870 0.185 0.000 1.227 249 L CA -0.368 54.634 54.840 0.269 0.000 0.824 249 L CB 0.711 42.905 42.059 0.224 0.000 1.175 249 L HN 0.615 nan 8.230 nan 0.000 0.503 250 S N -0.019 115.826 115.700 0.243 0.000 2.546 250 S HA 0.266 4.707 4.470 -0.048 0.000 0.290 250 S C 0.893 175.554 174.600 0.102 0.000 1.290 250 S CA 0.470 58.782 58.200 0.187 0.000 1.069 250 S CB -0.181 63.145 63.200 0.211 0.000 0.846 250 S HN 0.937 nan 8.310 nan 0.000 0.495 251 G N 3.166 112.002 108.800 0.060 0.000 2.157 251 G HA2 -0.285 3.646 3.960 -0.048 0.000 0.248 251 G HA3 -0.285 3.646 3.960 -0.048 0.000 0.248 251 G C 0.703 175.610 174.900 0.011 0.000 0.979 251 G CA 0.913 46.031 45.100 0.031 0.000 0.650 251 G HN 1.269 nan 8.290 nan 0.000 0.529 252 T N -2.372 112.189 114.554 0.011 0.000 3.100 252 T HA 0.454 4.775 4.350 -0.048 0.000 0.253 252 T C 2.103 176.782 174.700 -0.035 0.000 1.118 252 T CA 1.572 63.672 62.100 0.000 0.000 1.058 252 T CB 0.497 69.380 68.868 0.025 0.000 0.953 252 T HN 2.147 nan 8.240 nan 0.000 0.515 253 G N 1.260 110.024 108.800 -0.061 0.000 2.183 253 G HA2 -0.194 3.737 3.960 -0.048 0.000 0.168 253 G HA3 -0.194 3.737 3.960 -0.048 0.000 0.168 253 G C 0.768 175.578 174.900 -0.150 0.000 1.008 253 G CA 0.121 45.161 45.100 -0.100 0.000 0.677 253 G HN 0.463 nan 8.290 nan 0.000 0.498 254 K N -0.107 120.211 120.400 -0.137 0.000 2.032 254 K HA -0.070 4.221 4.320 -0.048 0.000 0.209 254 K C 2.490 178.936 176.600 -0.257 0.000 1.048 254 K CA 1.913 58.085 56.287 -0.193 0.000 0.927 254 K CB -0.248 32.160 32.500 -0.154 0.000 0.712 254 K HN 0.339 nan 8.250 nan 0.000 0.441 255 T N 0.512 114.957 114.554 -0.181 0.000 2.809 255 T HA -0.079 4.242 4.350 -0.048 0.000 0.260 255 T C 1.978 176.575 174.700 -0.171 0.000 1.039 255 T CA 1.492 63.495 62.100 -0.162 0.000 1.141 255 T CB -0.283 68.517 68.868 -0.114 0.000 0.869 255 T HN 0.236 nan 8.240 nan 0.000 0.437 256 T N 2.629 117.087 114.554 -0.160 0.000 2.635 256 T HA -0.021 4.300 4.350 -0.048 0.000 0.267 256 T C 1.907 176.485 174.700 -0.204 0.000 1.040 256 T CA 1.154 63.163 62.100 -0.153 0.000 1.156 256 T CB -0.449 68.340 68.868 -0.132 0.000 0.863 256 T HN 0.240 nan 8.240 nan 0.000 0.430 257 L N 1.205 122.255 121.223 -0.288 0.000 2.270 257 L HA 0.026 4.337 4.340 -0.048 0.000 0.210 257 L C 2.830 179.356 176.870 -0.573 0.000 1.104 257 L CA 0.926 55.544 54.840 -0.370 0.000 0.804 257 L CB -0.523 41.327 42.059 -0.348 0.000 0.937 257 L HN 0.344 nan 8.230 nan 0.000 0.450 258 S N -1.705 113.564 115.700 -0.718 0.000 2.428 258 S HA -0.088 4.353 4.470 -0.048 0.000 0.230 258 S C 1.206 175.635 174.600 -0.286 0.000 1.014 258 S CA 0.585 58.400 58.200 -0.642 0.000 0.957 258 S CB -0.768 62.103 63.200 -0.548 0.000 0.784 258 S HN 0.300 nan 8.310 nan 0.000 0.499 259 T N 3.522 117.945 114.554 -0.218 0.000 3.474 259 T HA 0.288 4.609 4.350 -0.048 0.000 0.270 259 T C -0.728 173.903 174.700 -0.114 0.000 1.079 259 T CA -0.097 61.930 62.100 -0.122 0.000 1.110 259 T CB -0.312 68.508 68.868 -0.079 0.000 1.087 259 T HN 0.354 nan 8.240 nan 0.000 0.784 260 D N 3.407 123.747 120.400 -0.100 0.000 2.505 260 D HA 0.259 4.870 4.640 -0.048 0.000 0.250 260 D C -1.686 174.582 176.300 -0.052 0.000 1.164 260 D CA -2.527 51.425 54.000 -0.079 0.000 0.870 260 D CB 2.251 43.004 40.800 -0.079 0.000 1.160 260 D HN 0.055 nan 8.370 nan 0.000 0.549 261 P HA -0.083 nan 4.420 nan 0.000 0.228 261 P C 0.690 177.973 177.300 -0.029 0.000 1.151 261 P CA 0.661 63.739 63.100 -0.037 0.000 0.770 261 P CB 0.514 32.191 31.700 -0.039 0.000 0.786 262 K N -0.796 119.587 120.400 -0.029 0.000 2.296 262 K HA 0.035 4.326 4.320 -0.048 0.000 0.200 262 K C 1.006 177.596 176.600 -0.017 0.000 1.048 262 K CA 0.465 56.738 56.287 -0.022 0.000 0.966 262 K CB 0.116 32.602 32.500 -0.023 0.000 0.754 262 K HN 0.149 nan 8.250 nan 0.000 0.466 263 R N 1.243 121.733 120.500 -0.017 0.000 2.664 263 R HA 0.313 4.624 4.340 -0.048 0.000 0.286 263 R C -0.356 175.938 176.300 -0.009 0.000 0.967 263 R CA -0.661 55.433 56.100 -0.009 0.000 0.933 263 R CB 1.258 31.559 30.300 0.002 0.000 1.146 263 R HN -0.005 nan 8.270 nan 0.000 0.468 264 R N 1.509 122.006 120.500 -0.005 0.000 2.267 264 R HA 0.209 4.520 4.340 -0.048 0.000 0.319 264 R C 0.092 176.392 176.300 0.001 0.000 1.067 264 R CA -0.493 55.607 56.100 0.001 0.000 0.936 264 R CB 0.661 30.964 30.300 0.005 0.000 1.006 264 R HN 0.280 nan 8.270 nan 0.000 0.452 265 L N 5.660 126.885 121.223 0.003 0.000 2.418 265 L HA 0.016 4.327 4.340 -0.048 0.000 0.274 265 L C 0.924 177.808 176.870 0.022 0.000 1.135 265 L CA 0.646 55.488 54.840 0.003 0.000 0.870 265 L CB 0.571 42.633 42.059 0.004 0.000 1.154 265 L HN 0.808 nan 8.230 nan 0.000 0.462 266 I N 4.179 124.761 120.570 0.020 0.000 2.339 266 I HA 0.081 4.222 4.170 -0.048 0.000 0.245 266 I C 1.141 177.344 176.117 0.144 0.000 1.096 266 I CA 0.809 62.147 61.300 0.063 0.000 1.408 266 I CB 0.010 38.019 38.000 0.016 0.000 1.092 266 I HN 0.727 nan 8.210 nan 0.000 0.423 267 G N -0.669 108.245 108.800 0.190 0.000 2.523 267 G HA2 0.143 4.074 3.960 -0.048 0.000 0.291 267 G HA3 0.143 4.074 3.960 -0.048 0.000 0.291 267 G C -0.842 174.146 174.900 0.148 0.000 1.450 267 G CA -0.243 44.972 45.100 0.192 0.000 0.790 267 G HN 0.001 nan 8.290 nan 0.000 0.496 268 D N -1.527 118.869 120.400 -0.006 0.000 2.324 268 D HA 0.151 4.762 4.640 -0.048 0.000 0.212 268 D C 1.110 177.355 176.300 -0.091 0.000 0.984 268 D CA 1.432 55.386 54.000 -0.078 0.000 0.885 268 D CB 0.663 41.370 40.800 -0.154 0.000 0.996 268 D HN 0.334 nan 8.370 nan 0.000 0.505 269 D N -1.610 118.707 120.400 -0.139 0.000 2.006 269 D HA 0.105 4.716 4.640 -0.048 0.000 0.470 269 D C -0.864 175.236 176.300 -0.332 0.000 0.943 269 D CA -0.002 53.876 54.000 -0.204 0.000 0.970 269 D CB 0.638 41.303 40.800 -0.226 0.000 1.599 269 D HN 0.031 nan 8.370 nan 0.000 0.516 270 E N -0.054 119.804 120.200 -0.570 0.000 2.302 270 E HA 0.426 4.747 4.350 -0.048 0.000 0.263 270 E C -1.403 174.445 176.600 -1.252 0.000 0.897 270 E CA -0.544 55.350 56.400 -0.845 0.000 0.809 270 E CB 1.781 30.929 29.700 -0.920 0.000 1.270 270 E HN 0.183 nan 8.360 nan 0.000 0.410 271 H N 0.226 118.705 119.070 -0.986 0.000 2.806 271 H HA 0.551 5.078 4.556 -0.048 0.000 0.367 271 H C -0.016 174.675 175.328 -1.062 0.000 1.136 271 H CA -0.731 54.667 56.048 -1.083 0.000 1.178 271 H CB 2.126 31.530 29.762 -0.596 0.000 1.718 271 H HN 0.563 nan 8.280 nan 0.000 0.540 272 G N 0.303 108.415 108.800 -1.146 0.000 2.462 272 G HA2 0.336 4.267 3.960 -0.048 0.000 0.319 272 G HA3 0.336 4.267 3.960 -0.048 0.000 0.319 272 G C -1.483 173.158 174.900 -0.431 0.000 1.171 272 G CA -0.455 44.217 45.100 -0.713 0.000 0.920 272 G HN 0.490 nan 8.290 nan 0.000 0.499 273 W N 2.717 123.990 121.300 -0.044 0.000 2.591 273 W HA 0.377 5.007 4.660 -0.050 0.000 0.311 273 W C -1.014 175.685 176.519 0.301 0.000 1.003 273 W CA -1.665 55.771 57.345 0.152 0.000 1.332 273 W CB 1.104 30.646 29.460 0.137 0.000 1.272 273 W HN 0.771 nan 8.180 nan 0.000 0.412 274 D N 1.298 122.155 120.400 0.761 0.000 2.595 274 D HA 0.227 4.838 4.640 -0.048 0.000 0.268 274 D C 0.715 177.268 176.300 0.421 0.000 1.181 274 D CA -0.209 54.084 54.000 0.488 0.000 1.085 274 D CB 0.565 41.611 40.800 0.409 0.000 1.186 274 D HN 0.042 nan 8.370 nan 0.000 0.621 275 D N -1.008 119.561 120.400 0.282 0.000 2.265 275 D HA -0.085 4.526 4.640 -0.048 0.000 0.208 275 D C 0.581 177.096 176.300 0.358 0.000 0.977 275 D CA 0.998 55.168 54.000 0.283 0.000 0.871 275 D CB 0.008 40.903 40.800 0.158 0.000 0.925 275 D HN 0.344 nan 8.370 nan 0.000 0.485 276 D N -1.010 119.512 120.400 0.203 0.000 2.392 276 D HA 0.262 4.873 4.640 -0.048 0.000 0.206 276 D C 1.337 177.490 176.300 -0.245 0.000 1.046 276 D CA 0.697 54.727 54.000 0.049 0.000 0.865 276 D CB 1.479 42.302 40.800 0.039 0.000 0.969 276 D HN 0.241 nan 8.370 nan 0.000 0.509 277 G N -0.321 108.368 108.800 -0.186 0.000 2.302 277 G HA2 0.051 3.982 3.960 -0.048 0.000 0.264 277 G HA3 0.051 3.982 3.960 -0.048 0.000 0.264 277 G C -1.523 173.400 174.900 0.038 0.000 1.335 277 G CA -0.607 44.320 45.100 -0.288 0.000 0.982 277 G HN -0.031 nan 8.290 nan 0.000 0.473 278 V N 1.113 120.909 119.914 -0.198 0.000 2.439 278 V HA 0.739 4.830 4.120 -0.048 0.000 0.282 278 V C -0.237 175.907 176.094 0.084 0.000 1.039 278 V CA -0.064 62.103 62.300 -0.222 0.000 0.913 278 V CB 0.463 31.966 31.823 -0.534 0.000 0.983 278 V HN 1.129 nan 8.190 nan 0.000 0.460 279 F N 1.681 121.663 119.950 0.052 0.000 2.569 279 F HA 0.528 5.026 4.527 -0.048 0.000 0.312 279 F C -0.499 175.353 175.800 0.086 0.000 1.109 279 F CA -1.119 56.945 58.000 0.107 0.000 0.919 279 F CB 1.268 40.343 39.000 0.124 0.000 1.211 279 F HN 0.453 nan 8.300 nan 0.000 0.446 280 N N 2.912 121.690 118.700 0.129 0.000 2.513 280 N HA 0.204 4.915 4.740 -0.048 0.000 0.268 280 N C 0.262 175.808 175.510 0.059 0.000 1.180 280 N CA -0.513 52.367 53.050 -0.284 0.000 0.948 280 N CB 0.642 39.047 38.487 -0.136 0.000 1.083 280 N HN 0.795 nan 8.380 nan 0.000 0.455 281 F N 0.898 120.714 119.950 -0.224 0.000 2.512 281 F HA 0.087 4.585 4.527 -0.048 0.000 0.296 281 F C 0.850 176.606 175.800 -0.073 0.000 1.110 281 F CA 0.045 58.019 58.000 -0.043 0.000 1.446 281 F CB 0.340 39.308 39.000 -0.053 0.000 1.092 281 F HN 0.436 nan 8.300 nan 0.000 0.554 282 E N -0.694 119.486 120.200 -0.035 0.000 2.264 282 E HA 0.340 4.661 4.350 -0.048 0.000 0.260 282 E C 0.352 176.902 176.600 -0.083 0.000 0.961 282 E CA -0.399 55.897 56.400 -0.174 0.000 0.834 282 E CB 1.611 31.099 29.700 -0.353 0.000 1.230 282 E HN 0.052 nan 8.360 nan 0.000 0.412 283 G N 0.053 108.793 108.800 -0.100 0.000 3.324 283 G HA2 0.425 4.356 3.960 -0.048 0.000 0.251 283 G HA3 0.425 4.356 3.960 -0.048 0.000 0.251 283 G C 0.154 175.010 174.900 -0.074 0.000 1.072 283 G CA 0.326 45.420 45.100 -0.009 0.000 0.787 283 G HN 0.508 nan 8.290 nan 0.000 0.537 284 G N -1.394 107.287 108.800 -0.199 0.000 2.721 284 G HA2 0.463 4.394 3.960 -0.048 0.000 0.296 284 G HA3 0.463 4.394 3.960 -0.048 0.000 0.296 284 G C -1.528 173.159 174.900 -0.355 0.000 1.383 284 G CA -0.471 44.463 45.100 -0.277 0.000 0.788 284 G HN 0.247 nan 8.290 nan 0.000 0.500 285 C N -0.978 118.002 119.300 -0.532 0.000 2.561 285 C HA 0.682 5.113 4.460 -0.048 0.000 0.319 285 C C -1.181 173.419 174.990 -0.649 0.000 1.198 285 C CA -0.674 58.000 59.018 -0.573 0.000 1.665 285 C CB 1.188 28.588 27.740 -0.567 0.000 2.258 285 C HN 0.621 nan 8.230 nan 0.000 0.493 286 Y N 2.150 122.148 120.300 -0.504 0.000 2.787 286 Y HA 0.594 5.115 4.550 -0.049 0.000 0.352 286 Y C 0.218 175.998 175.900 -0.200 0.000 1.027 286 Y CA -0.835 57.060 58.100 -0.342 0.000 1.219 286 Y CB 0.065 38.395 38.460 -0.217 0.000 1.110 286 Y HN 0.880 nan 8.280 nan 0.000 0.614 287 A N 4.416 127.085 122.820 -0.252 0.000 2.340 287 A HA 0.489 4.781 4.320 -0.048 0.000 0.268 287 A C -0.175 177.286 177.584 -0.205 0.000 1.100 287 A CA -0.726 51.216 52.037 -0.158 0.000 0.803 287 A CB 0.456 19.468 19.000 0.020 0.000 1.043 287 A HN 0.680 nan 8.150 nan 0.000 0.488 288 K N 0.527 120.834 120.400 -0.154 0.000 2.298 288 K HA 0.317 4.608 4.320 -0.048 0.000 0.280 288 K C 0.794 177.350 176.600 -0.073 0.000 1.032 288 K CA 0.566 56.781 56.287 -0.120 0.000 0.958 288 K CB 0.732 33.181 32.500 -0.085 0.000 0.978 288 K HN 0.808 nan 8.250 nan 0.000 0.472 289 T N -0.680 113.857 114.554 -0.029 0.000 3.040 289 T HA 0.139 4.460 4.350 -0.048 0.000 0.266 289 T C 0.530 175.276 174.700 0.076 0.000 1.005 289 T CA -0.443 61.663 62.100 0.010 0.000 0.906 289 T CB -0.004 68.965 68.868 0.168 0.000 1.082 289 T HN 0.333 nan 8.240 nan 0.000 0.531 290 I N 2.862 123.460 120.570 0.048 0.000 2.741 290 I HA 0.176 4.317 4.170 -0.048 0.000 0.288 290 I C 0.625 176.770 176.117 0.047 0.000 1.192 290 I CA 0.376 61.714 61.300 0.063 0.000 1.426 290 I CB -0.148 37.873 38.000 0.035 0.000 1.367 290 I HN 0.378 nan 8.210 nan 0.000 0.563 291 K N 3.613 124.064 120.400 0.084 0.000 3.088 291 K HA -0.228 4.063 4.320 -0.048 0.000 0.273 291 K C -0.150 176.458 176.600 0.012 0.000 1.111 291 K CA 0.331 56.654 56.287 0.061 0.000 0.803 291 K CB -1.545 30.973 32.500 0.031 0.000 1.226 291 K HN 0.487 nan 8.250 nan 0.000 0.485 292 L N 0.958 122.162 121.223 -0.032 0.000 2.540 292 L HA 0.059 4.370 4.340 -0.048 0.000 0.276 292 L C 0.156 176.944 176.870 -0.137 0.000 1.212 292 L CA 0.953 55.683 54.840 -0.183 0.000 0.893 292 L CB 1.244 42.996 42.059 -0.512 0.000 1.138 292 L HN 0.139 nan 8.230 nan 0.000 0.491 293 S N 4.271 119.901 115.700 -0.117 0.000 2.530 293 S HA 0.268 4.709 4.470 -0.048 0.000 0.322 293 S C 0.874 175.360 174.600 -0.189 0.000 1.085 293 S CA -0.727 57.400 58.200 -0.123 0.000 1.096 293 S CB 0.897 64.038 63.200 -0.097 0.000 0.988 293 S HN 0.852 nan 8.310 nan 0.000 0.466 294 K N 3.210 123.377 120.400 -0.388 0.000 2.152 294 K HA -0.157 4.134 4.320 -0.048 0.000 0.206 294 K C 0.970 177.378 176.600 -0.320 0.000 1.048 294 K CA 1.914 57.822 56.287 -0.632 0.000 0.933 294 K CB 0.037 31.837 32.500 -1.165 0.000 0.721 294 K HN 0.592 nan 8.250 nan 0.000 0.447 295 E N 0.018 120.080 120.200 -0.231 0.000 2.076 295 E HA -0.051 4.270 4.350 -0.048 0.000 0.190 295 E C 1.777 178.304 176.600 -0.121 0.000 0.979 295 E CA 1.223 57.530 56.400 -0.155 0.000 0.807 295 E CB -0.148 29.477 29.700 -0.125 0.000 0.761 295 E HN 0.405 nan 8.360 nan 0.000 0.454 296 A N 0.807 123.558 122.820 -0.116 0.000 1.930 296 A HA -0.056 4.235 4.320 -0.048 0.000 0.215 296 A C 0.704 178.231 177.584 -0.095 0.000 1.176 296 A CA 0.892 52.871 52.037 -0.097 0.000 0.632 296 A CB 0.029 18.975 19.000 -0.091 0.000 0.819 296 A HN 0.126 nan 8.150 nan 0.000 0.445 297 E N -0.335 119.805 120.200 -0.099 0.000 3.374 297 E HA 0.152 4.473 4.350 -0.048 0.000 0.223 297 E C -2.244 174.318 176.600 -0.063 0.000 1.210 297 E CA -1.739 54.612 56.400 -0.082 0.000 0.987 297 E CB 1.130 30.783 29.700 -0.079 0.000 1.322 297 E HN 0.357 nan 8.360 nan 0.000 0.404 298 P HA -0.140 nan 4.420 nan 0.000 0.219 298 P C 0.818 178.100 177.300 -0.029 0.000 1.150 298 P CA 1.114 64.176 63.100 -0.063 0.000 0.814 298 P CB 0.544 32.195 31.700 -0.080 0.000 0.787 299 E N -0.074 120.094 120.200 -0.052 0.000 2.072 299 E HA -0.058 4.263 4.350 -0.048 0.000 0.190 299 E C 2.219 178.755 176.600 -0.107 0.000 0.982 299 E CA 0.810 57.168 56.400 -0.070 0.000 0.803 299 E CB -0.908 28.752 29.700 -0.066 0.000 0.755 299 E HN 0.228 nan 8.360 nan 0.000 0.453 300 I N -0.055 120.467 120.570 -0.081 0.000 2.179 300 I HA -0.295 3.846 4.170 -0.048 0.000 0.242 300 I C 2.121 178.155 176.117 -0.137 0.000 1.088 300 I CA 1.205 62.445 61.300 -0.100 0.000 1.357 300 I CB -0.233 37.754 38.000 -0.021 0.000 1.051 300 I HN 0.148 nan 8.210 nan 0.000 0.409 301 Y N 1.812 121.995 120.300 -0.196 0.000 2.128 301 Y HA -0.340 4.181 4.550 -0.049 0.000 0.284 301 Y C 2.400 178.203 175.900 -0.161 0.000 1.154 301 Y CA 2.246 60.227 58.100 -0.198 0.000 1.149 301 Y CB -0.407 37.938 38.460 -0.192 0.000 0.976 301 Y HN 0.207 nan 8.280 nan 0.000 0.505 302 N N 0.168 118.897 118.700 0.048 0.000 2.289 302 N HA -0.163 4.548 4.740 -0.048 0.000 0.184 302 N C 1.662 177.067 175.510 -0.175 0.000 1.016 302 N CA 1.183 54.213 53.050 -0.033 0.000 0.872 302 N CB -0.388 38.073 38.487 -0.044 0.000 0.973 302 N HN 0.411 nan 8.380 nan 0.000 0.433 303 A N 0.008 122.646 122.820 -0.302 0.000 2.119 303 A HA 0.098 4.389 4.320 -0.048 0.000 0.217 303 A C 0.788 178.217 177.584 -0.259 0.000 1.153 303 A CA 0.297 52.059 52.037 -0.460 0.000 0.692 303 A CB -0.429 17.854 19.000 -1.196 0.000 0.799 303 A HN 0.329 nan 8.150 nan 0.000 0.458 304 I N 1.885 122.316 120.570 -0.232 0.000 2.311 304 I HA 0.234 4.375 4.170 -0.048 0.000 0.297 304 I C 0.636 176.707 176.117 -0.076 0.000 1.131 304 I CA -0.048 61.180 61.300 -0.120 0.000 1.289 304 I CB -0.329 37.560 38.000 -0.185 0.000 1.446 304 I HN 0.487 nan 8.210 nan 0.000 0.524 305 R N 4.216 124.721 120.500 0.009 0.000 2.907 305 R HA 0.456 4.767 4.340 -0.048 0.000 0.266 305 R C -0.623 175.735 176.300 0.097 0.000 1.031 305 R CA -1.193 54.911 56.100 0.007 0.000 0.904 305 R CB 0.822 31.066 30.300 -0.092 0.000 1.358 305 R HN 0.244 nan 8.270 nan 0.000 0.438 306 R N 0.664 121.205 120.500 0.067 0.000 2.504 306 R HA -0.074 4.237 4.340 -0.048 0.000 0.291 306 R C -0.667 175.717 176.300 0.140 0.000 0.974 306 R CA 1.888 58.050 56.100 0.104 0.000 1.077 306 R CB -0.108 30.171 30.300 -0.034 0.000 0.926 306 R HN 0.789 nan 8.270 nan 0.000 0.407 307 D N -0.143 120.378 120.400 0.202 0.000 2.505 307 D HA -0.153 4.458 4.640 -0.048 0.000 0.175 307 D C -0.424 176.001 176.300 0.209 0.000 0.932 307 D CA 1.481 55.565 54.000 0.139 0.000 1.006 307 D CB -1.263 39.334 40.800 -0.338 0.000 1.060 307 D HN 0.671 nan 8.370 nan 0.000 0.471 308 A N 0.195 123.116 122.820 0.167 0.000 2.386 308 A HA 0.548 4.839 4.320 -0.048 0.000 0.248 308 A C -0.052 177.566 177.584 0.057 0.000 1.082 308 A CA -0.004 52.085 52.037 0.086 0.000 0.789 308 A CB 0.632 19.711 19.000 0.131 0.000 1.025 308 A HN 0.219 nan 8.150 nan 0.000 0.490 309 L N 2.386 123.569 121.223 -0.066 0.000 2.377 309 L HA 0.500 4.811 4.340 -0.048 0.000 0.270 309 L C -0.819 176.030 176.870 -0.036 0.000 0.991 309 L CA -0.095 54.664 54.840 -0.135 0.000 0.851 309 L CB 0.918 42.736 42.059 -0.403 0.000 1.218 309 L HN 0.650 nan 8.230 nan 0.000 0.420 310 L N 4.081 125.290 121.223 -0.023 0.000 2.417 310 L HA 0.395 4.706 4.340 -0.048 0.000 0.268 310 L C 0.044 176.867 176.870 -0.078 0.000 1.158 310 L CA 0.043 54.873 54.840 -0.016 0.000 0.819 310 L CB 0.717 42.766 42.059 -0.017 0.000 1.112 310 L HN 0.579 nan 8.230 nan 0.000 0.458 311 E N 1.849 122.018 120.200 -0.051 0.000 2.246 311 E HA 0.265 4.586 4.350 -0.048 0.000 0.266 311 E C -0.444 176.116 176.600 -0.066 0.000 0.880 311 E CA -0.545 55.798 56.400 -0.095 0.000 0.762 311 E CB 1.383 31.075 29.700 -0.012 0.000 1.180 311 E HN 0.619 nan 8.360 nan 0.000 0.416 312 N N -0.458 118.180 118.700 -0.104 0.000 2.778 312 N HA -0.222 4.489 4.740 -0.048 0.000 0.249 312 N C 0.130 175.603 175.510 -0.063 0.000 1.069 312 N CA 0.748 53.752 53.050 -0.077 0.000 0.831 312 N CB -1.278 37.178 38.487 -0.051 0.000 1.142 312 N HN 0.313 nan 8.380 nan 0.000 0.573 313 V N -1.187 118.684 119.914 -0.072 0.000 2.924 313 V HA 0.450 4.541 4.120 -0.048 0.000 0.305 313 V C 1.088 177.115 176.094 -0.112 0.000 1.073 313 V CA -0.045 62.200 62.300 -0.091 0.000 1.098 313 V CB 1.398 33.140 31.823 -0.136 0.000 1.000 313 V HN 0.228 nan 8.190 nan 0.000 0.484 314 T N 1.602 116.084 114.554 -0.120 0.000 2.743 314 T HA 0.624 4.945 4.350 -0.048 0.000 0.293 314 T C -0.361 174.253 174.700 -0.144 0.000 0.945 314 T CA -0.592 61.443 62.100 -0.109 0.000 1.030 314 T CB 0.815 69.636 68.868 -0.079 0.000 0.912 314 T HN 0.781 nan 8.240 nan 0.000 0.483 315 V N 5.065 124.908 119.914 -0.119 0.000 2.370 315 V HA 0.406 4.497 4.120 -0.048 0.000 0.283 315 V C 0.846 176.889 176.094 -0.085 0.000 1.023 315 V CA -1.042 61.187 62.300 -0.119 0.000 0.857 315 V CB 0.992 32.753 31.823 -0.103 0.000 0.985 315 V HN 0.864 nan 8.190 nan 0.000 0.443 316 R N 2.554 123.005 120.500 -0.081 0.000 2.726 316 R HA 0.361 4.672 4.340 -0.048 0.000 0.272 316 R C 1.680 177.954 176.300 -0.044 0.000 1.097 316 R CA 0.341 56.408 56.100 -0.056 0.000 1.198 316 R CB 0.363 30.634 30.300 -0.049 0.000 1.114 316 R HN 0.853 nan 8.270 nan 0.000 0.550 317 E N 1.422 121.602 120.200 -0.033 0.000 2.110 317 E HA -0.209 4.112 4.350 -0.048 0.000 0.193 317 E C 1.224 177.811 176.600 -0.022 0.000 0.988 317 E CA 1.847 58.231 56.400 -0.026 0.000 0.804 317 E CB -0.751 28.937 29.700 -0.020 0.000 0.745 317 E HN 0.812 nan 8.360 nan 0.000 0.458 318 D N -1.814 118.574 120.400 -0.021 0.000 2.378 318 D HA 0.207 4.818 4.640 -0.048 0.000 0.227 318 D C 1.500 177.790 176.300 -0.017 0.000 1.012 318 D CA 1.142 55.133 54.000 -0.015 0.000 0.905 318 D CB -0.116 40.678 40.800 -0.011 0.000 0.895 318 D HN 0.889 nan 8.370 nan 0.000 0.532 319 G N -0.090 108.693 108.800 -0.028 0.000 2.195 319 G HA2 -0.276 3.655 3.960 -0.048 0.000 0.246 319 G HA3 -0.276 3.655 3.960 -0.048 0.000 0.246 319 G C 0.546 175.418 174.900 -0.047 0.000 0.984 319 G CA 0.427 45.508 45.100 -0.033 0.000 0.633 319 G HN 0.771 nan 8.290 nan 0.000 0.525 320 T N -0.255 114.272 114.554 -0.046 0.000 2.860 320 T HA 0.616 4.937 4.350 -0.048 0.000 0.299 320 T C 0.454 175.076 174.700 -0.131 0.000 1.045 320 T CA -0.049 62.014 62.100 -0.061 0.000 1.071 320 T CB 1.798 70.647 68.868 -0.031 0.000 0.985 320 T HN 0.565 nan 8.240 nan 0.000 0.537 321 I N 1.443 121.880 120.570 -0.221 0.000 2.377 321 I HA 0.283 4.424 4.170 -0.048 0.000 0.293 321 I C -0.100 175.774 176.117 -0.404 0.000 0.987 321 I CA -0.805 60.238 61.300 -0.427 0.000 1.185 321 I CB 1.577 39.056 38.000 -0.868 0.000 1.341 321 I HN 0.619 nan 8.210 nan 0.000 0.455 322 D N 5.538 125.760 120.400 -0.296 0.000 2.468 322 D HA 0.194 4.805 4.640 -0.048 0.000 0.218 322 D C 0.611 176.816 176.300 -0.159 0.000 1.155 322 D CA -0.164 53.738 54.000 -0.164 0.000 0.924 322 D CB 0.376 41.128 40.800 -0.079 0.000 1.029 322 D HN 0.280 nan 8.370 nan 0.000 0.515 323 F N 1.070 121.029 119.950 0.015 0.000 2.451 323 F HA -0.059 4.439 4.527 -0.048 0.000 0.299 323 F C 1.851 177.655 175.800 0.006 0.000 1.101 323 F CA 0.574 58.581 58.000 0.012 0.000 1.436 323 F CB 0.091 39.115 39.000 0.039 0.000 1.074 323 F HN 0.309 nan 8.300 nan 0.000 0.553 324 D N -0.838 119.655 120.400 0.155 0.000 2.323 324 D HA -0.079 4.532 4.640 -0.048 0.000 0.209 324 D C 0.482 176.812 176.300 0.050 0.000 0.973 324 D CA 0.633 54.689 54.000 0.092 0.000 0.874 324 D CB -0.313 40.527 40.800 0.068 0.000 0.930 324 D HN 0.105 nan 8.370 nan 0.000 0.521 325 D N 0.094 120.510 120.400 0.027 0.000 2.352 325 D HA 0.183 4.795 4.640 -0.048 0.000 0.245 325 D C 1.033 177.334 176.300 0.001 0.000 1.224 325 D CA -0.112 53.889 54.000 0.002 0.000 0.879 325 D CB 0.740 41.527 40.800 -0.022 0.000 1.057 325 D HN 0.030 nan 8.370 nan 0.000 0.491 326 G N 2.310 111.112 108.800 0.003 0.000 3.448 326 G HA2 -0.014 3.917 3.960 -0.048 0.000 0.261 326 G HA3 -0.014 3.917 3.960 -0.048 0.000 0.261 326 G C 1.348 176.238 174.900 -0.016 0.000 1.173 326 G CA -0.235 44.863 45.100 -0.003 0.000 0.835 326 G HN 0.423 nan 8.290 nan 0.000 0.534 327 S N 0.878 116.566 115.700 -0.021 0.000 2.359 327 S HA -0.128 4.313 4.470 -0.048 0.000 0.224 327 S C 2.288 176.867 174.600 -0.035 0.000 1.035 327 S CA 1.234 59.418 58.200 -0.026 0.000 1.018 327 S CB -0.079 63.105 63.200 -0.026 0.000 0.876 327 S HN 0.484 nan 8.310 nan 0.000 0.448 328 K N -0.066 120.310 120.400 -0.039 0.000 2.097 328 K HA 0.052 4.343 4.320 -0.048 0.000 0.205 328 K C 0.814 177.381 176.600 -0.056 0.000 1.050 328 K CA 1.011 57.269 56.287 -0.050 0.000 0.938 328 K CB 0.049 32.517 32.500 -0.053 0.000 0.718 328 K HN 0.306 nan 8.250 nan 0.000 0.442 329 T N -1.444 113.084 114.554 -0.044 0.000 2.843 329 T HA 0.030 4.351 4.350 -0.048 0.000 0.337 329 T C -0.696 173.989 174.700 -0.025 0.000 1.754 329 T CA -0.700 61.374 62.100 -0.044 0.000 1.052 329 T CB 1.320 70.155 68.868 -0.055 0.000 1.588 329 T HN -0.058 nan 8.240 nan 0.000 0.493 330 E N 1.381 121.569 120.200 -0.021 0.000 2.274 330 E HA -0.024 4.297 4.350 -0.048 0.000 0.194 330 E C 1.100 177.698 176.600 -0.004 0.000 0.996 330 E CA 0.433 56.830 56.400 -0.006 0.000 0.840 330 E CB 0.058 29.757 29.700 -0.002 0.000 0.772 330 E HN 0.577 nan 8.360 nan 0.000 0.491 331 N N 2.039 120.732 118.700 -0.013 0.000 2.484 331 N HA -0.026 4.685 4.740 -0.048 0.000 0.245 331 N C -0.465 175.044 175.510 -0.002 0.000 1.184 331 N CA -0.116 52.930 53.050 -0.007 0.000 0.884 331 N CB 0.154 38.636 38.487 -0.009 0.000 1.182 331 N HN -0.021 nan 8.380 nan 0.000 0.493 332 T N -0.863 113.690 114.554 -0.003 0.000 2.928 332 T HA 0.187 4.508 4.350 -0.048 0.000 0.305 332 T C 0.232 174.912 174.700 -0.032 0.000 1.035 332 T CA -0.187 61.916 62.100 0.004 0.000 1.145 332 T CB 1.259 70.146 68.868 0.032 0.000 0.963 332 T HN 0.129 nan 8.240 nan 0.000 0.545 333 R N 1.082 121.556 120.500 -0.044 0.000 2.817 333 R HA 0.783 5.094 4.340 -0.048 0.000 0.268 333 R C -1.555 174.724 176.300 -0.035 0.000 1.027 333 R CA -0.962 55.044 56.100 -0.158 0.000 0.928 333 R CB 2.262 32.302 30.300 -0.434 0.000 1.228 333 R HN 0.578 nan 8.270 nan 0.000 0.469 334 V N 1.188 121.079 119.914 -0.039 0.000 2.668 334 V HA 0.409 4.500 4.120 -0.048 0.000 0.304 334 V C -0.727 175.407 176.094 0.067 0.000 1.071 334 V CA -0.400 61.944 62.300 0.073 0.000 0.894 334 V CB 2.092 33.994 31.823 0.132 0.000 1.008 334 V HN 0.941 nan 8.190 nan 0.000 0.425 335 S N 6.556 122.305 115.700 0.081 0.000 2.578 335 S HA 0.896 5.337 4.470 -0.048 0.000 0.283 335 S C -0.940 173.560 174.600 -0.165 0.000 1.195 335 S CA -0.437 57.685 58.200 -0.129 0.000 1.050 335 S CB 1.532 64.584 63.200 -0.247 0.000 1.012 335 S HN 1.265 nan 8.310 nan 0.000 0.511 336 Y N -1.787 118.371 120.300 -0.236 0.000 2.581 336 Y HA 0.740 5.261 4.550 -0.048 0.000 0.337 336 Y C -3.285 172.335 175.900 -0.466 0.000 1.108 336 Y CA -3.045 54.801 58.100 -0.422 0.000 1.033 336 Y CB 0.373 38.560 38.460 -0.455 0.000 1.318 336 Y HN 0.440 nan 8.280 nan 0.000 0.459 337 P HA 0.124 nan 4.420 nan 0.000 0.271 337 P C 0.889 177.984 177.300 -0.343 0.000 1.218 337 P CA -0.113 62.748 63.100 -0.399 0.000 0.780 337 P CB 1.787 33.165 31.700 -0.537 0.000 0.901 338 I N 2.982 123.476 120.570 -0.127 0.000 2.335 338 I HA -0.304 3.837 4.170 -0.048 0.000 0.251 338 I C 1.845 178.000 176.117 0.063 0.000 1.129 338 I CA 1.370 62.676 61.300 0.011 0.000 1.402 338 I CB -0.278 37.743 38.000 0.035 0.000 1.069 338 I HN 0.358 nan 8.210 nan 0.000 0.424 339 Y N -1.381 118.995 120.300 0.128 0.000 2.680 339 Y HA -0.104 4.417 4.550 -0.048 0.000 0.303 339 Y C 1.974 177.970 175.900 0.161 0.000 1.166 339 Y CA 0.693 58.865 58.100 0.121 0.000 1.344 339 Y CB -1.854 36.666 38.460 0.099 0.000 1.002 339 Y HN 0.276 nan 8.280 nan 0.000 0.537 340 H N 0.128 119.019 119.070 -0.298 0.000 2.546 340 H HA 0.072 4.599 4.556 -0.048 0.000 0.277 340 H C 0.007 175.222 175.328 -0.188 0.000 1.004 340 H CA -0.090 55.806 56.048 -0.253 0.000 1.231 340 H CB 0.407 29.930 29.762 -0.398 0.000 1.382 340 H HN 0.201 nan 8.280 nan 0.000 0.580 341 I N 1.736 122.323 120.570 0.029 0.000 2.342 341 I HA -0.057 4.084 4.170 -0.048 0.000 0.291 341 I C 0.814 176.949 176.117 0.030 0.000 1.010 341 I CA -0.260 61.044 61.300 0.007 0.000 1.308 341 I CB 1.346 39.375 38.000 0.048 0.000 1.400 341 I HN 0.083 nan 8.210 nan 0.000 0.488 342 D N 3.643 124.043 120.400 0.000 0.000 2.144 342 D HA -0.130 4.481 4.640 -0.048 0.000 0.200 342 D C 0.793 177.104 176.300 0.018 0.000 0.978 342 D CA 1.621 55.626 54.000 0.008 0.000 0.833 342 D CB 0.092 40.883 40.800 -0.014 0.000 0.961 342 D HN 0.382 nan 8.370 nan 0.000 0.470 343 N N 0.219 118.926 118.700 0.011 0.000 2.621 343 N HA 0.295 5.006 4.740 -0.048 0.000 0.237 343 N C -0.921 174.601 175.510 0.020 0.000 0.997 343 N CA -0.383 52.674 53.050 0.011 0.000 0.918 343 N CB 0.129 38.614 38.487 -0.002 0.000 1.122 343 N HN 0.092 nan 8.380 nan 0.000 0.510 344 I N -0.891 119.701 120.570 0.035 0.000 2.934 344 I HA 0.609 4.750 4.170 -0.048 0.000 0.306 344 I C -0.604 175.538 176.117 0.042 0.000 1.110 344 I CA -1.256 60.071 61.300 0.044 0.000 1.019 344 I CB 1.754 39.796 38.000 0.071 0.000 1.227 344 I HN -0.188 nan 8.210 nan 0.000 0.434 345 V N 4.036 123.975 119.914 0.041 0.000 2.521 345 V HA 0.297 4.388 4.120 -0.048 0.000 0.286 345 V C 0.207 176.334 176.094 0.055 0.000 1.034 345 V CA 0.081 62.406 62.300 0.041 0.000 1.045 345 V CB 0.062 31.907 31.823 0.037 0.000 0.974 345 V HN 0.930 nan 8.190 nan 0.000 0.480 346 K N 4.973 125.402 120.400 0.049 0.000 2.556 346 K HA 0.609 4.900 4.320 -0.048 0.000 0.274 346 K C -2.330 174.295 176.600 0.041 0.000 0.966 346 K CA -1.329 54.991 56.287 0.055 0.000 0.865 346 K CB 1.543 34.080 32.500 0.061 0.000 1.444 346 K HN 0.286 nan 8.250 nan 0.000 0.433 347 P HA 0.063 nan 4.420 nan 0.000 0.236 347 P C -0.335 177.005 177.300 0.066 0.000 1.177 347 P CA 0.191 63.322 63.100 0.052 0.000 0.773 347 P CB 0.282 32.007 31.700 0.042 0.000 0.878 348 V N 0.490 120.439 119.914 0.060 0.000 2.487 348 V HA 0.185 4.276 4.120 -0.048 0.000 0.298 348 V C 0.269 176.410 176.094 0.078 0.000 1.028 348 V CA -0.522 61.819 62.300 0.068 0.000 0.860 348 V CB 1.822 33.672 31.823 0.046 0.000 0.991 348 V HN -0.088 nan 8.190 nan 0.000 0.427 349 S N 6.142 121.902 115.700 0.099 0.000 3.517 349 S HA 0.314 4.755 4.470 -0.048 0.000 0.284 349 S C -0.035 174.647 174.600 0.137 0.000 1.260 349 S CA -0.275 57.988 58.200 0.105 0.000 0.975 349 S CB -0.678 62.581 63.200 0.098 0.000 1.540 349 S HN 0.832 nan 8.310 nan 0.000 0.506 350 K N -0.050 120.416 120.400 0.109 0.000 2.597 350 K HA 0.814 5.105 4.320 -0.048 0.000 0.282 350 K C -1.078 175.551 176.600 0.049 0.000 0.975 350 K CA -1.094 55.265 56.287 0.120 0.000 0.867 350 K CB 1.091 33.685 32.500 0.157 0.000 1.465 350 K HN 0.275 nan 8.250 nan 0.000 0.417 351 A N 0.918 123.745 122.820 0.012 0.000 2.733 351 A HA 0.842 5.133 4.320 -0.048 0.000 0.299 351 A C -0.189 177.352 177.584 -0.071 0.000 1.252 351 A CA -0.360 51.660 52.037 -0.029 0.000 0.677 351 A CB 0.521 19.492 19.000 -0.048 0.000 1.361 351 A HN 0.892 nan 8.150 nan 0.000 0.528 352 G N -1.155 107.596 108.800 -0.081 0.000 2.494 352 G HA2 0.480 4.411 3.960 -0.048 0.000 0.270 352 G HA3 0.480 4.411 3.960 -0.048 0.000 0.270 352 G C -0.350 174.440 174.900 -0.183 0.000 1.423 352 G CA -0.416 44.619 45.100 -0.108 0.000 1.055 352 G HN 0.652 nan 8.290 nan 0.000 0.536 353 H N 0.024 119.140 119.070 0.077 0.000 2.803 353 H HA 0.322 4.849 4.556 -0.048 0.000 0.330 353 H C 0.858 176.168 175.328 -0.031 0.000 1.057 353 H CA 0.244 56.381 56.048 0.149 0.000 1.458 353 H CB 0.752 30.747 29.762 0.387 0.000 1.470 353 H HN 0.550 nan 8.280 nan 0.000 0.560 354 A N 2.860 125.533 122.820 -0.244 0.000 2.520 354 A HA 0.107 4.398 4.320 -0.048 0.000 0.245 354 A C 1.303 178.928 177.584 0.068 0.000 1.072 354 A CA 0.261 52.138 52.037 -0.266 0.000 0.761 354 A CB 0.005 18.609 19.000 -0.660 0.000 1.004 354 A HN 0.872 nan 8.150 nan 0.000 0.499 355 T N -0.899 113.672 114.554 0.029 0.000 2.985 355 T HA 0.233 4.554 4.350 -0.048 0.000 0.254 355 T C 0.398 175.136 174.700 0.064 0.000 1.021 355 T CA 0.097 62.244 62.100 0.079 0.000 0.957 355 T CB 0.181 69.085 68.868 0.060 0.000 1.047 355 T HN 0.463 nan 8.240 nan 0.000 0.511 356 K N 1.975 122.374 120.400 -0.002 0.000 2.413 356 K HA 0.645 4.936 4.320 -0.048 0.000 0.257 356 K C -1.464 175.101 176.600 -0.059 0.000 0.946 356 K CA -0.593 55.703 56.287 0.015 0.000 0.823 356 K CB 2.697 35.126 32.500 -0.118 0.000 1.109 356 K HN 0.022 nan 8.250 nan 0.000 0.427 357 V N 5.270 125.204 119.914 0.032 0.000 2.350 357 V HA 0.427 4.518 4.120 -0.048 0.000 0.285 357 V C -0.066 175.986 176.094 -0.069 0.000 1.014 357 V CA -0.758 61.540 62.300 -0.004 0.000 0.831 357 V CB 1.006 32.869 31.823 0.066 0.000 1.000 357 V HN 0.585 nan 8.190 nan 0.000 0.433 358 I N 5.482 126.000 120.570 -0.086 0.000 2.339 358 I HA 0.437 4.578 4.170 -0.048 0.000 0.290 358 I C -0.809 175.433 176.117 0.209 0.000 0.994 358 I CA -0.302 60.975 61.300 -0.037 0.000 1.191 358 I CB 1.192 39.078 38.000 -0.190 0.000 1.343 358 I HN 0.342 nan 8.210 nan 0.000 0.458 359 F N 6.810 126.807 119.950 0.079 0.000 2.391 359 F HA 0.440 4.935 4.527 -0.053 0.000 0.359 359 F C 0.149 175.898 175.800 -0.085 0.000 1.122 359 F CA -1.044 56.894 58.000 -0.102 0.000 1.120 359 F CB 0.503 39.490 39.000 -0.021 0.000 1.142 359 F HN 0.171 nan 8.300 nan 0.000 0.483 360 L N 2.689 123.934 121.223 0.036 0.000 2.334 360 L HA 0.657 4.968 4.340 -0.048 0.000 0.277 360 L C 0.423 177.323 176.870 0.050 0.000 1.075 360 L CA -0.322 54.554 54.840 0.060 0.000 0.804 360 L CB 1.755 43.845 42.059 0.052 0.000 1.174 360 L HN 0.587 nan 8.230 nan 0.000 0.438 361 T N 1.586 116.224 114.554 0.141 0.000 2.956 361 T HA 0.652 4.973 4.350 -0.048 0.000 0.312 361 T C -1.193 173.603 174.700 0.161 0.000 1.151 361 T CA -0.460 61.757 62.100 0.196 0.000 1.024 361 T CB 1.545 70.651 68.868 0.397 0.000 1.140 361 T HN 0.640 nan 8.240 nan 0.000 0.473 362 A N 3.457 126.353 122.820 0.126 0.000 2.582 362 A HA 0.486 4.777 4.320 -0.048 0.000 0.336 362 A C -0.136 177.651 177.584 0.338 0.000 1.445 362 A CA -0.498 51.650 52.037 0.186 0.000 0.997 362 A CB -0.054 19.055 19.000 0.181 0.000 1.148 362 A HN 0.752 nan 8.150 nan 0.000 0.514 363 D N 3.172 123.836 120.400 0.440 0.000 2.402 363 D HA 0.394 5.005 4.640 -0.048 0.000 0.235 363 D C 1.179 177.858 176.300 0.631 0.000 1.226 363 D CA 0.514 54.871 54.000 0.595 0.000 0.918 363 D CB 0.860 42.028 40.800 0.614 0.000 1.043 363 D HN 0.437 nan 8.370 nan 0.000 0.506 364 A N 3.454 126.511 122.820 0.395 0.000 2.121 364 A HA -0.090 4.201 4.320 -0.048 0.000 0.218 364 A C 1.586 179.087 177.584 -0.138 0.000 1.154 364 A CA 0.578 52.533 52.037 -0.138 0.000 0.679 364 A CB -0.583 18.072 19.000 -0.575 0.000 0.795 364 A HN 0.608 nan 8.150 nan 0.000 0.458 365 F N -0.335 119.737 119.950 0.203 0.000 2.558 365 F HA 0.234 4.734 4.527 -0.044 0.000 0.298 365 F C 1.920 177.862 175.800 0.237 0.000 1.119 365 F CA 0.816 58.924 58.000 0.180 0.000 1.451 365 F CB -0.197 38.916 39.000 0.189 0.000 1.091 365 F HN 0.352 nan 8.300 nan 0.000 0.563 366 G N 0.444 109.519 108.800 0.458 0.000 2.221 366 G HA2 -0.253 3.678 3.960 -0.048 0.000 0.265 366 G HA3 -0.253 3.678 3.960 -0.048 0.000 0.265 366 G C 0.711 175.931 174.900 0.532 0.000 1.041 366 G CA 0.430 45.817 45.100 0.479 0.000 0.807 366 G HN 0.280 nan 8.290 nan 0.000 0.502 367 V N -0.435 119.716 119.914 0.394 0.000 2.908 367 V HA 0.316 4.407 4.120 -0.048 0.000 0.240 367 V C 1.752 178.056 176.094 0.350 0.000 1.117 367 V CA 0.836 63.299 62.300 0.272 0.000 1.133 367 V CB 0.018 31.797 31.823 -0.072 0.000 0.857 367 V HN 0.396 nan 8.190 nan 0.000 0.478 368 L N 2.171 123.509 121.223 0.191 0.000 2.417 368 L HA 0.287 4.598 4.340 -0.048 0.000 0.268 368 L C -2.256 174.704 176.870 0.149 0.000 1.158 368 L CA -1.578 53.312 54.840 0.083 0.000 0.819 368 L CB 0.454 42.565 42.059 0.087 0.000 1.112 368 L HN 0.118 nan 8.230 nan 0.000 0.458 369 P HA 0.143 nan 4.420 nan 0.000 0.272 369 P C -2.204 175.130 177.300 0.057 0.000 1.223 369 P CA -1.432 61.700 63.100 0.054 0.000 0.784 369 P CB 0.139 31.832 31.700 -0.011 0.000 0.923 370 P HA -0.111 nan 4.420 nan 0.000 0.216 370 P C 0.211 177.529 177.300 0.031 0.000 1.150 370 P CA 1.380 64.501 63.100 0.035 0.000 0.843 370 P CB 0.275 31.983 31.700 0.015 0.000 0.787 371 V N -1.683 118.241 119.914 0.017 0.000 2.932 371 V HA 0.598 4.689 4.120 -0.048 0.000 0.307 371 V C -1.483 174.615 176.094 0.007 0.000 1.147 371 V CA -0.523 61.791 62.300 0.025 0.000 0.951 371 V CB 2.317 34.150 31.823 0.017 0.000 1.031 371 V HN 0.098 nan 8.190 nan 0.000 0.426 372 S N 5.084 120.800 115.700 0.027 0.000 2.541 372 S HA 0.715 5.156 4.470 -0.048 0.000 0.271 372 S C -1.002 173.609 174.600 0.018 0.000 1.133 372 S CA -0.921 57.274 58.200 -0.008 0.000 0.876 372 S CB 1.887 65.054 63.200 -0.054 0.000 1.105 372 S HN 1.116 nan 8.310 nan 0.000 0.470 373 R N 1.697 122.185 120.500 -0.020 0.000 2.265 373 R HA 0.593 4.904 4.340 -0.048 0.000 0.314 373 R C -1.098 175.081 176.300 -0.201 0.000 1.053 373 R CA -0.451 55.550 56.100 -0.165 0.000 0.931 373 R CB 0.170 30.385 30.300 -0.142 0.000 1.024 373 R HN 0.605 nan 8.270 nan 0.000 0.457 374 L N 3.791 124.843 121.223 -0.285 0.000 2.357 374 L HA 0.337 4.648 4.340 -0.048 0.000 0.273 374 L C 0.532 177.307 176.870 -0.158 0.000 1.080 374 L CA 0.089 54.824 54.840 -0.175 0.000 0.803 374 L CB 1.392 43.359 42.059 -0.154 0.000 1.174 374 L HN 0.955 nan 8.230 nan 0.000 0.443 375 T N -0.499 114.007 114.554 -0.081 0.000 2.766 375 T HA 0.366 4.687 4.350 -0.048 0.000 0.295 375 T C 1.361 176.036 174.700 -0.041 0.000 1.024 375 T CA -0.058 62.005 62.100 -0.063 0.000 1.018 375 T CB 0.655 69.500 68.868 -0.038 0.000 1.002 375 T HN 0.635 nan 8.240 nan 0.000 0.532 376 A N 1.032 123.829 122.820 -0.037 0.000 1.917 376 A HA -0.122 4.169 4.320 -0.048 0.000 0.219 376 A C 2.062 179.662 177.584 0.026 0.000 1.182 376 A CA 1.957 53.983 52.037 -0.018 0.000 0.633 376 A CB -1.072 17.914 19.000 -0.023 0.000 0.819 376 A HN 0.904 nan 8.150 nan 0.000 0.448 377 D N -0.800 119.617 120.400 0.029 0.000 2.123 377 D HA -0.088 4.523 4.640 -0.048 0.000 0.200 377 D C 2.252 178.619 176.300 0.112 0.000 0.976 377 D CA 1.188 55.222 54.000 0.057 0.000 0.831 377 D CB -0.398 40.415 40.800 0.022 0.000 0.974 377 D HN 0.608 nan 8.370 nan 0.000 0.469 378 Q N -0.066 119.797 119.800 0.105 0.000 2.135 378 Q HA -0.113 4.198 4.340 -0.048 0.000 0.204 378 Q C 2.050 178.284 176.000 0.390 0.000 0.981 378 Q CA 1.467 57.407 55.803 0.227 0.000 0.856 378 Q CB -0.138 28.697 28.738 0.163 0.000 0.902 378 Q HN 0.232 nan 8.270 nan 0.000 0.425 379 T N 1.046 115.755 114.554 0.258 0.000 2.684 379 T HA -0.213 4.108 4.350 -0.048 0.000 0.267 379 T C 1.775 176.757 174.700 0.470 0.000 1.036 379 T CA 1.370 63.675 62.100 0.340 0.000 1.148 379 T CB -0.192 68.733 68.868 0.096 0.000 0.863 379 T HN 0.329 nan 8.240 nan 0.000 0.436 380 Q N -0.644 119.328 119.800 0.287 0.000 2.084 380 Q HA -0.123 4.188 4.340 -0.048 0.000 0.202 380 Q C 2.123 178.290 176.000 0.279 0.000 0.978 380 Q CA 1.498 57.455 55.803 0.257 0.000 0.844 380 Q CB -0.293 28.542 28.738 0.163 0.000 0.898 380 Q HN 0.629 nan 8.270 nan 0.000 0.426 381 Y N 0.665 121.033 120.300 0.114 0.000 2.114 381 Y HA -0.272 4.265 4.550 -0.021 0.000 0.284 381 Y C 2.178 178.080 175.900 0.003 0.000 1.143 381 Y CA 1.802 59.847 58.100 -0.091 0.000 1.135 381 Y CB -0.167 38.086 38.460 -0.345 0.000 0.980 381 Y HN 0.210 nan 8.280 nan 0.000 0.499 382 H N -1.532 117.804 119.070 0.445 0.000 2.462 382 H HA -0.137 4.385 4.556 -0.056 0.000 0.292 382 H C 2.086 177.499 175.328 0.143 0.000 1.049 382 H CA 1.481 57.809 56.048 0.466 0.000 1.334 382 H CB -0.509 29.660 29.762 0.678 0.000 1.404 382 H HN 0.475 nan 8.280 nan 0.000 0.544 383 F N 1.212 121.180 119.950 0.029 0.000 2.113 383 F HA -0.157 4.339 4.527 -0.052 0.000 0.297 383 F C 2.260 177.791 175.800 -0.450 0.000 1.103 383 F CA 0.859 58.631 58.000 -0.381 0.000 1.248 383 F CB -0.210 38.695 39.000 -0.157 0.000 0.999 383 F HN -0.039 nan 8.300 nan 0.000 0.475 384 L N -0.800 120.252 121.223 -0.285 0.000 2.093 384 L HA -0.196 4.115 4.340 -0.048 0.000 0.208 384 L C 2.506 179.097 176.870 -0.464 0.000 1.085 384 L CA 1.139 55.654 54.840 -0.542 0.000 0.755 384 L CB -0.777 40.870 42.059 -0.688 0.000 0.904 384 L HN 0.081 nan 8.230 nan 0.000 0.435 385 S N -0.096 115.457 115.700 -0.245 0.000 2.348 385 S HA -0.085 4.356 4.470 -0.048 0.000 0.221 385 S C 1.349 175.940 174.600 -0.016 0.000 1.033 385 S CA 1.004 59.210 58.200 0.009 0.000 1.010 385 S CB -0.605 62.716 63.200 0.202 0.000 0.891 385 S HN 0.620 nan 8.310 nan 0.000 0.442 386 G N 1.852 110.403 108.800 -0.414 0.000 2.359 386 G HA2 -0.270 3.661 3.960 -0.048 0.000 0.298 386 G HA3 -0.270 3.661 3.960 -0.048 0.000 0.298 386 G C -0.234 174.580 174.900 -0.144 0.000 1.030 386 G CA 0.151 44.739 45.100 -0.854 0.000 1.149 386 G HN 0.437 nan 8.290 nan 0.000 0.512 387 F N 1.388 121.354 119.950 0.026 0.000 2.396 387 F HA 0.755 5.256 4.527 -0.043 0.000 0.343 387 F C 0.433 176.306 175.800 0.121 0.000 1.104 387 F CA 0.335 58.283 58.000 -0.087 0.000 1.161 387 F CB 2.027 40.968 39.000 -0.099 0.000 1.146 387 F HN 0.243 nan 8.300 nan 0.000 0.522 388 T N 3.808 117.733 114.554 -1.049 0.000 2.816 388 T HA 0.816 5.138 4.350 -0.048 0.000 0.299 388 T C -1.618 172.417 174.700 -1.108 0.000 1.230 388 T CA -0.207 61.295 62.100 -0.996 0.000 1.007 388 T CB 1.216 69.925 68.868 -0.265 0.000 1.289 388 T HN 1.051 nan 8.240 nan 0.000 0.508 389 A N 1.895 124.382 122.820 -0.555 0.000 2.569 389 A HA 0.944 5.235 4.320 -0.048 0.000 0.290 389 A C -1.367 176.145 177.584 -0.120 0.000 1.136 389 A CA -0.835 51.069 52.037 -0.222 0.000 0.710 389 A CB 1.654 20.702 19.000 0.080 0.000 1.303 389 A HN 0.970 nan 8.150 nan 0.000 0.413 390 K N -0.157 120.128 120.400 -0.191 0.000 2.512 390 K HA 0.693 4.984 4.320 -0.048 0.000 0.263 390 K C -1.796 174.563 176.600 -0.403 0.000 0.966 390 K CA -0.887 55.245 56.287 -0.258 0.000 0.851 390 K CB 1.248 33.684 32.500 -0.105 0.000 1.395 390 K HN 0.272 nan 8.250 nan 0.000 0.440 391 L N 2.317 123.232 121.223 -0.514 0.000 2.385 391 L HA 0.240 4.551 4.340 -0.048 0.000 0.285 391 L C 1.112 177.842 176.870 -0.233 0.000 1.125 391 L CA 0.275 54.858 54.840 -0.428 0.000 0.890 391 L CB 0.480 42.242 42.059 -0.495 0.000 1.251 391 L HN 0.990 nan 8.230 nan 0.000 0.445 392 A N 2.572 125.279 122.820 -0.188 0.000 2.119 392 A HA 0.148 4.439 4.320 -0.048 0.000 0.216 392 A C 1.908 179.437 177.584 -0.092 0.000 1.152 392 A CA 1.015 52.983 52.037 -0.116 0.000 0.708 392 A CB -0.275 18.669 19.000 -0.093 0.000 0.805 392 A HN 0.713 nan 8.150 nan 0.000 0.460 393 G N -1.699 107.038 108.800 -0.106 0.000 3.042 393 G HA2 0.156 4.087 3.960 -0.048 0.000 0.212 393 G HA3 0.156 4.087 3.960 -0.048 0.000 0.212 393 G C 1.137 175.998 174.900 -0.065 0.000 1.166 393 G CA 0.960 46.014 45.100 -0.077 0.000 0.767 393 G HN 0.332 nan 8.290 nan 0.000 0.546 394 T N 1.062 115.574 114.554 -0.070 0.000 2.665 394 T HA -0.158 4.163 4.350 -0.048 0.000 0.268 394 T C 2.069 176.751 174.700 -0.030 0.000 1.035 394 T CA 1.520 63.590 62.100 -0.050 0.000 1.151 394 T CB -0.141 68.702 68.868 -0.041 0.000 0.862 394 T HN 0.459 nan 8.240 nan 0.000 0.438 395 E N 0.358 120.541 120.200 -0.028 0.000 2.333 395 E HA -0.081 4.240 4.350 -0.048 0.000 0.198 395 E C 2.040 178.628 176.600 -0.021 0.000 1.007 395 E CA 0.671 57.059 56.400 -0.021 0.000 0.845 395 E CB -0.034 29.653 29.700 -0.022 0.000 0.766 395 E HN 0.367 nan 8.360 nan 0.000 0.507 396 R N -0.802 119.683 120.500 -0.025 0.000 2.393 396 R HA 0.105 4.416 4.340 -0.048 0.000 0.244 396 R C 0.879 177.166 176.300 -0.022 0.000 0.920 396 R CA 0.415 56.502 56.100 -0.023 0.000 1.076 396 R CB 0.866 31.151 30.300 -0.025 0.000 1.119 396 R HN 0.163 nan 8.270 nan 0.000 0.524 397 G N 2.219 111.005 108.800 -0.023 0.000 2.160 397 G HA2 -0.279 3.652 3.960 -0.048 0.000 0.251 397 G HA3 -0.279 3.652 3.960 -0.048 0.000 0.251 397 G C 0.138 175.022 174.900 -0.027 0.000 1.008 397 G CA 0.755 45.842 45.100 -0.021 0.000 0.724 397 G HN 0.465 nan 8.290 nan 0.000 0.514 398 I N -3.597 116.950 120.570 -0.039 0.000 2.846 398 I HA 0.827 4.968 4.170 -0.048 0.000 0.307 398 I C 1.341 177.411 176.117 -0.078 0.000 1.053 398 I CA -0.317 60.954 61.300 -0.048 0.000 1.050 398 I CB 1.503 39.479 38.000 -0.040 0.000 1.239 398 I HN 0.113 nan 8.210 nan 0.000 0.439 399 T N -0.499 113.999 114.554 -0.094 0.000 2.668 399 T HA -0.029 4.292 4.350 -0.048 0.000 0.258 399 T C 0.819 175.409 174.700 -0.185 0.000 1.051 399 T CA 1.198 63.204 62.100 -0.156 0.000 1.155 399 T CB -0.564 68.208 68.868 -0.159 0.000 0.864 399 T HN 0.942 nan 8.240 nan 0.000 0.413 400 E N 2.032 122.142 120.200 -0.151 0.000 2.240 400 E HA -0.118 4.203 4.350 -0.048 0.000 0.194 400 E C -2.418 174.037 176.600 -0.240 0.000 1.385 400 E CA -0.182 56.130 56.400 -0.146 0.000 0.686 400 E CB -0.722 28.917 29.700 -0.102 0.000 1.125 400 E HN 0.454 nan 8.360 nan 0.000 0.359 401 P HA 0.011 nan 4.420 nan 0.000 0.266 401 P C -0.726 176.285 177.300 -0.482 0.000 1.215 401 P CA 0.306 63.013 63.100 -0.656 0.000 0.763 401 P CB 1.256 32.251 31.700 -1.174 0.000 0.806 402 T N 6.315 120.696 114.554 -0.287 0.000 2.815 402 T HA 0.419 4.740 4.350 -0.048 0.000 0.289 402 T C -2.413 172.327 174.700 0.066 0.000 1.000 402 T CA -1.616 60.462 62.100 -0.036 0.000 0.958 402 T CB 1.353 70.192 68.868 -0.049 0.000 0.944 402 T HN 0.322 nan 8.240 nan 0.000 0.442 403 P HA 0.423 nan 4.420 nan 0.000 0.282 403 P C -0.863 176.413 177.300 -0.041 0.000 1.249 403 P CA -0.425 62.793 63.100 0.196 0.000 0.806 403 P CB 0.870 32.762 31.700 0.321 0.000 0.984 404 T N 2.625 117.015 114.554 -0.273 0.000 2.840 404 T HA 0.490 4.811 4.350 -0.048 0.000 0.287 404 T C -0.789 173.672 174.700 -0.399 0.000 0.991 404 T CA -0.045 61.928 62.100 -0.212 0.000 0.964 404 T CB 0.134 68.913 68.868 -0.147 0.000 0.954 404 T HN 0.098 nan 8.240 nan 0.000 0.438 405 F N 2.185 122.143 119.950 0.014 0.000 2.361 405 F HA 0.558 5.055 4.527 -0.050 0.000 0.364 405 F C 0.780 176.557 175.800 -0.039 0.000 1.117 405 F CA -0.702 57.292 58.000 -0.010 0.000 1.071 405 F CB 1.657 40.647 39.000 -0.018 0.000 1.188 405 F HN 0.415 nan 8.300 nan 0.000 0.464 406 S N 3.349 119.077 115.700 0.048 0.000 2.745 406 S HA 0.707 5.148 4.470 -0.048 0.000 0.283 406 S C -0.215 174.301 174.600 -0.140 0.000 1.170 406 S CA -0.688 57.505 58.200 -0.011 0.000 1.119 406 S CB 0.279 63.476 63.200 -0.006 0.000 1.035 406 S HN 0.824 nan 8.310 nan 0.000 0.483 407 A N 2.761 125.507 122.820 -0.124 0.000 2.598 407 A HA 0.239 4.530 4.320 -0.048 0.000 0.239 407 A C 1.430 178.715 177.584 -0.498 0.000 1.032 407 A CA 0.747 52.601 52.037 -0.305 0.000 0.760 407 A CB -1.304 17.585 19.000 -0.186 0.000 0.946 407 A HN 1.936 nan 8.150 nan 0.000 0.512 408 C N 0.291 119.028 119.300 -0.938 0.000 4.392 408 C HA -0.218 4.213 4.460 -0.048 0.000 0.280 408 C C 0.726 175.430 174.990 -0.478 0.000 1.381 408 C CA 0.519 58.765 59.018 -1.287 0.000 1.871 408 C CB -3.278 23.974 27.740 -0.814 0.000 1.323 408 C HN 1.698 nan 8.230 nan 0.000 0.772 409 F N -1.783 117.999 119.950 -0.281 0.000 3.100 409 F HA -0.113 4.383 4.527 -0.051 0.000 0.283 409 F C 1.094 177.085 175.800 0.319 0.000 0.900 409 F CA 1.677 59.703 58.000 0.044 0.000 1.010 409 F CB -1.590 37.480 39.000 0.116 0.000 1.029 409 F HN 0.895 nan 8.300 nan 0.000 0.637 410 G N -1.653 107.317 108.800 0.284 0.000 5.153 410 G HA2 0.498 4.429 3.960 -0.048 0.000 0.213 410 G HA3 0.498 4.429 3.960 -0.048 0.000 0.213 410 G C 0.571 175.474 174.900 0.005 0.000 1.576 410 G CA 0.019 45.323 45.100 0.341 0.000 0.640 410 G HN 0.623 nan 8.290 nan 0.000 0.237 411 A N 0.435 123.205 122.820 -0.083 0.000 2.024 411 A HA 0.262 4.553 4.320 -0.048 0.000 0.220 411 A C 2.669 180.159 177.584 -0.157 0.000 1.164 411 A CA 2.466 54.467 52.037 -0.060 0.000 0.643 411 A CB -0.258 18.761 19.000 0.033 0.000 0.806 411 A HN 1.455 nan 8.150 nan 0.000 0.451 412 A N -1.452 121.107 122.820 -0.435 0.000 2.131 412 A HA 0.072 4.363 4.320 -0.048 0.000 0.220 412 A C 1.355 178.545 177.584 -0.658 0.000 1.158 412 A CA 1.385 53.033 52.037 -0.650 0.000 0.665 412 A CB -0.602 17.830 19.000 -0.946 0.000 0.795 412 A HN 0.560 nan 8.150 nan 0.000 0.460 413 F N -1.851 118.063 119.950 -0.060 0.000 2.706 413 F HA 0.384 4.881 4.527 -0.049 0.000 0.313 413 F C -0.098 175.560 175.800 -0.237 0.000 1.096 413 F CA -1.207 56.706 58.000 -0.145 0.000 1.219 413 F CB 0.053 38.937 39.000 -0.194 0.000 1.051 413 F HN -0.115 nan 8.300 nan 0.000 0.568 414 L N 0.526 121.713 121.223 -0.059 0.000 2.319 414 L HA 0.260 4.571 4.340 -0.048 0.000 0.280 414 L C 1.217 178.157 176.870 0.116 0.000 1.099 414 L CA 0.415 55.223 54.840 -0.054 0.000 0.828 414 L CB 1.050 43.076 42.059 -0.054 0.000 1.150 414 L HN -0.015 nan 8.230 nan 0.000 0.442 415 S N 3.220 118.944 115.700 0.040 0.000 2.511 415 S HA 0.380 4.821 4.470 -0.048 0.000 0.214 415 S C 0.430 174.819 174.600 -0.353 0.000 0.997 415 S CA -0.088 57.864 58.200 -0.414 0.000 0.908 415 S CB 0.221 63.008 63.200 -0.689 0.000 0.803 415 S HN 0.360 nan 8.310 nan 0.000 0.504 416 L N 0.418 121.710 121.223 0.116 0.000 2.279 416 L HA 0.479 4.790 4.340 -0.048 0.000 0.262 416 L C 0.156 177.013 176.870 -0.021 0.000 1.019 416 L CA -1.116 53.748 54.840 0.040 0.000 0.823 416 L CB 0.723 42.666 42.059 -0.193 0.000 1.358 416 L HN 0.192 nan 8.230 nan 0.000 0.432 417 H N 1.721 120.578 119.070 -0.356 0.000 2.928 417 H HA 0.022 4.548 4.556 -0.050 0.000 0.338 417 H C -1.911 173.127 175.328 -0.483 0.000 1.047 417 H CA -0.919 54.638 56.048 -0.819 0.000 1.435 417 H CB 1.692 31.171 29.762 -0.470 0.000 1.428 417 H HN 0.265 nan 8.280 nan 0.000 0.590 418 P HA -0.186 nan 4.420 nan 0.000 0.218 418 P C 1.460 178.804 177.300 0.073 0.000 1.154 418 P CA 2.079 65.000 63.100 -0.299 0.000 0.872 418 P CB 0.097 31.516 31.700 -0.468 0.000 0.790 419 T N -0.681 114.018 114.554 0.243 0.000 2.759 419 T HA -0.220 4.101 4.350 -0.048 0.000 0.269 419 T C 1.774 176.506 174.700 0.053 0.000 1.042 419 T CA 1.427 63.605 62.100 0.130 0.000 1.140 419 T CB -0.610 68.280 68.868 0.037 0.000 0.864 419 T HN 0.377 nan 8.240 nan 0.000 0.455 420 Q N -0.573 119.220 119.800 -0.011 0.000 2.119 420 Q HA -0.086 4.225 4.340 -0.048 0.000 0.201 420 Q C 1.993 177.894 176.000 -0.164 0.000 0.972 420 Q CA 1.374 57.087 55.803 -0.150 0.000 0.847 420 Q CB -0.288 28.281 28.738 -0.283 0.000 0.903 420 Q HN 0.641 nan 8.270 nan 0.000 0.433 421 Y N 0.476 120.809 120.300 0.054 0.000 2.200 421 Y HA -0.192 4.328 4.550 -0.050 0.000 0.290 421 Y C 2.531 178.570 175.900 0.232 0.000 1.137 421 Y CA 0.909 59.111 58.100 0.170 0.000 1.163 421 Y CB -0.442 38.145 38.460 0.212 0.000 0.988 421 Y HN 0.131 nan 8.280 nan 0.000 0.518 422 A N 0.411 123.482 122.820 0.418 0.000 1.877 422 A HA -0.244 4.047 4.320 -0.048 0.000 0.216 422 A C 2.034 179.634 177.584 0.027 0.000 1.186 422 A CA 2.001 54.178 52.037 0.232 0.000 0.620 422 A CB -0.747 18.408 19.000 0.260 0.000 0.822 422 A HN 0.522 nan 8.150 nan 0.000 0.443 423 E N -0.859 119.355 120.200 0.024 0.000 2.070 423 E HA -0.170 4.151 4.350 -0.048 0.000 0.197 423 E C 1.983 178.547 176.600 -0.060 0.000 1.004 423 E CA 1.435 57.817 56.400 -0.029 0.000 0.805 423 E CB -0.350 29.326 29.700 -0.040 0.000 0.744 423 E HN 0.390 nan 8.360 nan 0.000 0.451 424 V N 1.420 121.304 119.914 -0.050 0.000 2.548 424 V HA -0.153 3.938 4.120 -0.048 0.000 0.249 424 V C 2.038 178.065 176.094 -0.111 0.000 1.055 424 V CA 0.990 63.248 62.300 -0.070 0.000 1.065 424 V CB -0.153 31.646 31.823 -0.039 0.000 0.681 424 V HN 0.318 nan 8.190 nan 0.000 0.462 425 L N -0.254 120.925 121.223 -0.073 0.000 2.012 425 L HA -0.129 4.182 4.340 -0.048 0.000 0.210 425 L C 2.509 179.247 176.870 -0.219 0.000 1.073 425 L CA 2.442 57.205 54.840 -0.127 0.000 0.748 425 L CB -0.492 41.418 42.059 -0.248 0.000 0.891 425 L HN 0.281 nan 8.230 nan 0.000 0.431 426 V N 0.361 120.166 119.914 -0.181 0.000 2.295 426 V HA -0.309 3.782 4.120 -0.048 0.000 0.246 426 V C 2.697 178.686 176.094 -0.175 0.000 1.049 426 V CA 1.998 64.209 62.300 -0.149 0.000 1.024 426 V CB -0.708 31.058 31.823 -0.095 0.000 0.648 426 V HN 0.478 nan 8.190 nan 0.000 0.447 427 K N -0.018 120.274 120.400 -0.180 0.000 2.032 427 K HA -0.234 4.057 4.320 -0.048 0.000 0.209 427 K C 2.424 178.844 176.600 -0.299 0.000 1.048 427 K CA 1.534 57.705 56.287 -0.192 0.000 0.927 427 K CB -0.131 32.274 32.500 -0.158 0.000 0.712 427 K HN 0.264 nan 8.250 nan 0.000 0.441 428 R N 0.296 120.504 120.500 -0.486 0.000 2.075 428 R HA -0.047 4.264 4.340 -0.048 0.000 0.232 428 R C 2.387 178.235 176.300 -0.753 0.000 1.126 428 R CA 1.333 56.902 56.100 -0.885 0.000 0.963 428 R CB -0.643 28.576 30.300 -1.802 0.000 0.858 428 R HN 0.376 nan 8.270 nan 0.000 0.435 429 M N 0.739 120.025 119.600 -0.523 0.000 2.086 429 M HA -0.205 4.246 4.480 -0.048 0.000 0.261 429 M C 2.333 178.577 176.300 -0.093 0.000 1.067 429 M CA 1.789 57.001 55.300 -0.147 0.000 1.116 429 M CB -0.326 32.246 32.600 -0.047 0.000 1.348 429 M HN 0.153 nan 8.290 nan 0.000 0.407 430 Q N -0.209 119.513 119.800 -0.129 0.000 2.084 430 Q HA -0.135 4.176 4.340 -0.048 0.000 0.202 430 Q C 2.205 178.148 176.000 -0.095 0.000 0.978 430 Q CA 1.591 57.338 55.803 -0.093 0.000 0.844 430 Q CB -0.309 28.375 28.738 -0.089 0.000 0.898 430 Q HN 0.588 nan 8.270 nan 0.000 0.426 431 A N 0.955 123.690 122.820 -0.142 0.000 1.972 431 A HA -0.071 4.220 4.320 -0.048 0.000 0.219 431 A C 2.154 179.663 177.584 -0.124 0.000 1.169 431 A CA 1.582 53.532 52.037 -0.145 0.000 0.635 431 A CB -0.454 18.423 19.000 -0.205 0.000 0.810 431 A HN 0.378 nan 8.150 nan 0.000 0.446 432 A N -1.890 120.879 122.820 -0.085 0.000 2.178 432 A HA 0.422 4.713 4.320 -0.048 0.000 0.211 432 A C 1.756 179.368 177.584 0.046 0.000 1.157 432 A CA 1.140 53.188 52.037 0.019 0.000 0.780 432 A CB -0.815 18.322 19.000 0.229 0.000 0.828 432 A HN 1.877 nan 8.150 nan 0.000 0.476 433 G N -0.943 107.865 108.800 0.015 0.000 2.221 433 G HA2 0.075 4.006 3.960 -0.048 0.000 0.265 433 G HA3 0.075 4.006 3.960 -0.048 0.000 0.265 433 G C 0.403 175.325 174.900 0.037 0.000 1.041 433 G CA 0.474 45.582 45.100 0.013 0.000 0.807 433 G HN 1.523 nan 8.290 nan 0.000 0.502 434 A N -0.755 122.107 122.820 0.069 0.000 2.445 434 A HA 0.650 4.941 4.320 -0.048 0.000 0.242 434 A C 0.540 178.136 177.584 0.019 0.000 1.075 434 A CA 0.410 52.505 52.037 0.097 0.000 0.777 434 A CB 0.428 19.557 19.000 0.214 0.000 1.013 434 A HN 0.613 nan 8.150 nan 0.000 0.493 435 Q N -0.311 119.492 119.800 0.005 0.000 2.345 435 Q HA 0.630 4.941 4.340 -0.048 0.000 0.268 435 Q C -0.544 175.302 176.000 -0.257 0.000 1.054 435 Q CA -0.682 55.033 55.803 -0.145 0.000 0.835 435 Q CB 2.320 30.967 28.738 -0.153 0.000 1.339 435 Q HN 0.911 nan 8.270 nan 0.000 0.447 436 A N 1.928 124.437 122.820 -0.518 0.000 2.355 436 A HA 0.795 5.086 4.320 -0.048 0.000 0.324 436 A C -1.692 175.394 177.584 -0.830 0.000 1.117 436 A CA -0.394 51.311 52.037 -0.554 0.000 0.785 436 A CB 0.788 19.474 19.000 -0.524 0.000 1.254 436 A HN 0.662 nan 8.150 nan 0.000 0.453 437 Y N 0.434 120.541 120.300 -0.322 0.000 2.492 437 Y HA 0.497 5.022 4.550 -0.041 0.000 0.346 437 Y C -0.327 175.472 175.900 -0.168 0.000 0.997 437 Y CA -0.703 57.279 58.100 -0.197 0.000 1.025 437 Y CB 2.083 40.457 38.460 -0.144 0.000 1.263 437 Y HN 0.594 nan 8.280 nan 0.000 0.454 438 L N 4.306 125.562 121.223 0.056 0.000 2.265 438 L HA 0.634 4.946 4.340 -0.048 0.000 0.289 438 L C -1.325 175.614 176.870 0.115 0.000 1.033 438 L CA -0.824 54.081 54.840 0.108 0.000 0.814 438 L CB 0.884 42.960 42.059 0.028 0.000 1.203 438 L HN 0.497 nan 8.230 nan 0.000 0.423 439 V N 4.247 124.246 119.914 0.140 0.000 2.409 439 V HA 0.261 4.352 4.120 -0.048 0.000 0.291 439 V C 0.040 176.207 176.094 0.121 0.000 1.020 439 V CA -0.855 61.508 62.300 0.107 0.000 0.848 439 V CB 1.690 33.566 31.823 0.089 0.000 0.990 439 V HN 0.658 nan 8.190 nan 0.000 0.430 440 N N 3.273 122.038 118.700 0.108 0.000 2.439 440 N HA 0.117 4.828 4.740 -0.048 0.000 0.243 440 N C 1.053 176.594 175.510 0.052 0.000 1.088 440 N CA 0.117 53.242 53.050 0.124 0.000 0.940 440 N CB 1.342 39.921 38.487 0.153 0.000 1.180 440 N HN 0.795 nan 8.380 nan 0.000 0.505 441 T N -0.355 114.212 114.554 0.022 0.000 3.144 441 T HA 0.278 4.600 4.350 -0.048 0.000 0.249 441 T C 1.050 175.638 174.700 -0.186 0.000 1.089 441 T CA 0.004 62.063 62.100 -0.068 0.000 0.989 441 T CB 0.144 68.973 68.868 -0.064 0.000 0.992 441 T HN 0.298 nan 8.240 nan 0.000 0.540 442 G N 0.070 108.792 108.800 -0.131 0.000 3.329 442 G HA2 0.490 4.421 3.960 -0.048 0.000 0.180 442 G HA3 0.490 4.421 3.960 -0.048 0.000 0.180 442 G C -0.584 174.118 174.900 -0.331 0.000 1.640 442 G CA -0.911 43.990 45.100 -0.331 0.000 1.018 442 G HN 0.408 nan 8.290 nan 0.000 0.581 443 W N 0.728 122.078 121.300 0.084 0.000 2.509 443 W HA 0.442 5.072 4.660 -0.050 0.000 0.351 443 W C -0.082 176.500 176.519 0.105 0.000 1.107 443 W CA -0.216 57.173 57.345 0.073 0.000 1.264 443 W CB 1.560 31.057 29.460 0.061 0.000 1.312 443 W HN 0.705 nan 8.180 nan 0.000 0.608 444 N N -1.519 117.346 118.700 0.276 0.000 3.283 444 N HA 0.476 5.187 4.740 -0.048 0.000 0.338 444 N C 0.767 176.284 175.510 0.012 0.000 1.517 444 N CA -0.452 52.702 53.050 0.173 0.000 0.733 444 N CB 0.138 38.671 38.487 0.076 0.000 1.797 444 N HN 0.302 nan 8.380 nan 0.000 0.637 445 G N -1.679 106.893 108.800 -0.380 0.000 2.625 445 G HA2 -0.141 3.790 3.960 -0.048 0.000 0.214 445 G HA3 -0.141 3.790 3.960 -0.048 0.000 0.214 445 G C 0.944 175.624 174.900 -0.366 0.000 1.132 445 G CA 1.167 45.697 45.100 -0.949 0.000 0.782 445 G HN 0.778 nan 8.290 nan 0.000 0.538 446 T N -2.667 111.797 114.554 -0.151 0.000 3.085 446 T HA 0.284 4.606 4.350 -0.048 0.000 0.263 446 T C 2.000 176.711 174.700 0.019 0.000 1.127 446 T CA 0.959 63.029 62.100 -0.050 0.000 1.103 446 T CB -0.118 68.740 68.868 -0.018 0.000 0.921 446 T HN 1.193 nan 8.240 nan 0.000 0.510 447 G N 0.907 109.748 108.800 0.070 0.000 2.160 447 G HA2 -0.247 3.684 3.960 -0.048 0.000 0.251 447 G HA3 -0.247 3.684 3.960 -0.048 0.000 0.251 447 G C -0.136 174.915 174.900 0.251 0.000 1.008 447 G CA 0.426 45.604 45.100 0.130 0.000 0.724 447 G HN 0.719 nan 8.290 nan 0.000 0.514 448 K N -1.100 119.468 120.400 0.281 0.000 2.477 448 K HA 0.596 4.887 4.320 -0.048 0.000 0.255 448 K C 0.176 176.789 176.600 0.022 0.000 0.952 448 K CA -1.057 55.358 56.287 0.213 0.000 0.826 448 K CB 1.802 34.343 32.500 0.069 0.000 1.331 448 K HN 0.165 nan 8.250 nan 0.000 0.437 449 R N 2.034 122.353 120.500 -0.302 0.000 2.438 449 R HA 0.234 4.545 4.340 -0.048 0.000 0.287 449 R C 0.025 176.136 176.300 -0.314 0.000 1.077 449 R CA -0.344 55.353 56.100 -0.671 0.000 1.034 449 R CB 0.438 30.238 30.300 -0.834 0.000 0.993 449 R HN 0.676 nan 8.270 nan 0.000 0.459 450 I N 3.715 124.127 120.570 -0.264 0.000 2.880 450 I HA -0.120 4.021 4.170 -0.048 0.000 0.296 450 I C 0.221 176.246 176.117 -0.152 0.000 1.220 450 I CA 0.512 61.721 61.300 -0.151 0.000 1.435 450 I CB 0.621 38.555 38.000 -0.109 0.000 1.339 450 I HN 0.845 nan 8.210 nan 0.000 0.583 451 S N 6.764 122.400 115.700 -0.106 0.000 2.579 451 S HA 0.128 4.569 4.470 -0.048 0.000 0.275 451 S C 1.133 175.674 174.600 -0.097 0.000 1.345 451 S CA -0.574 57.568 58.200 -0.097 0.000 1.031 451 S CB 1.172 64.329 63.200 -0.072 0.000 0.892 451 S HN 0.649 nan 8.310 nan 0.000 0.529 452 I N 1.935 122.447 120.570 -0.097 0.000 2.361 452 I HA -0.160 3.981 4.170 -0.048 0.000 0.251 452 I C 3.014 179.084 176.117 -0.079 0.000 1.133 452 I CA 1.784 63.027 61.300 -0.094 0.000 1.413 452 I CB -1.030 36.912 38.000 -0.096 0.000 1.073 452 I HN 0.927 nan 8.210 nan 0.000 0.424 453 K N 0.362 120.720 120.400 -0.071 0.000 2.026 453 K HA -0.231 4.060 4.320 -0.048 0.000 0.208 453 K C 1.712 178.280 176.600 -0.054 0.000 1.048 453 K CA 2.105 58.356 56.287 -0.060 0.000 0.929 453 K CB -1.046 31.421 32.500 -0.055 0.000 0.713 453 K HN 0.291 nan 8.250 nan 0.000 0.439 454 D N 0.007 120.375 120.400 -0.054 0.000 2.117 454 D HA -0.092 4.519 4.640 -0.048 0.000 0.197 454 D C 2.093 178.366 176.300 -0.045 0.000 0.987 454 D CA 1.956 55.928 54.000 -0.046 0.000 0.829 454 D CB -0.508 40.265 40.800 -0.044 0.000 0.961 454 D HN 0.498 nan 8.370 nan 0.000 0.460 455 T N 0.998 115.519 114.554 -0.054 0.000 2.708 455 T HA -0.107 4.214 4.350 -0.048 0.000 0.266 455 T C 1.990 176.663 174.700 -0.044 0.000 1.037 455 T CA 0.846 62.916 62.100 -0.049 0.000 1.146 455 T CB -0.046 68.784 68.868 -0.064 0.000 0.865 455 T HN 0.155 nan 8.240 nan 0.000 0.435 456 R N 1.057 121.524 120.500 -0.055 0.000 2.091 456 R HA -0.024 4.287 4.340 -0.048 0.000 0.238 456 R C 2.801 179.076 176.300 -0.042 0.000 1.136 456 R CA 1.393 57.462 56.100 -0.053 0.000 0.959 456 R CB -0.527 29.736 30.300 -0.062 0.000 0.856 456 R HN 0.392 nan 8.270 nan 0.000 0.437 457 A N 1.005 123.799 122.820 -0.042 0.000 1.969 457 A HA -0.100 4.191 4.320 -0.048 0.000 0.218 457 A C 2.125 179.686 177.584 -0.039 0.000 1.169 457 A CA 0.981 52.995 52.037 -0.038 0.000 0.635 457 A CB -0.346 18.633 19.000 -0.035 0.000 0.810 457 A HN 0.169 nan 8.150 nan 0.000 0.445 458 I N 0.072 120.619 120.570 -0.038 0.000 2.179 458 I HA -0.237 3.904 4.170 -0.048 0.000 0.242 458 I C 2.166 178.247 176.117 -0.058 0.000 1.088 458 I CA 0.917 62.191 61.300 -0.042 0.000 1.357 458 I CB -0.195 37.787 38.000 -0.030 0.000 1.051 458 I HN 0.253 nan 8.210 nan 0.000 0.409 459 I N 0.600 121.149 120.570 -0.036 0.000 2.163 459 I HA -0.306 3.835 4.170 -0.048 0.000 0.243 459 I C 2.174 178.261 176.117 -0.051 0.000 1.085 459 I CA 1.679 62.968 61.300 -0.019 0.000 1.347 459 I CB -1.424 36.612 38.000 0.060 0.000 1.044 459 I HN 0.284 nan 8.210 nan 0.000 0.408 460 D N 1.301 121.676 120.400 -0.043 0.000 2.116 460 D HA -0.181 4.430 4.640 -0.048 0.000 0.193 460 D C 2.255 178.512 176.300 -0.071 0.000 0.998 460 D CA 1.840 55.810 54.000 -0.049 0.000 0.836 460 D CB -0.182 40.593 40.800 -0.040 0.000 0.951 460 D HN 0.352 nan 8.370 nan 0.000 0.449 461 A N 0.500 123.274 122.820 -0.076 0.000 1.933 461 A HA -0.122 4.169 4.320 -0.048 0.000 0.218 461 A C 2.420 179.922 177.584 -0.137 0.000 1.175 461 A CA 0.848 52.835 52.037 -0.083 0.000 0.628 461 A CB -0.660 18.302 19.000 -0.064 0.000 0.814 461 A HN 0.205 nan 8.150 nan 0.000 0.444 462 I N -0.311 120.127 120.570 -0.221 0.000 2.179 462 I HA -0.263 3.878 4.170 -0.048 0.000 0.242 462 I C 2.359 178.272 176.117 -0.340 0.000 1.088 462 I CA 1.207 62.242 61.300 -0.441 0.000 1.357 462 I CB -0.329 37.271 38.000 -0.666 0.000 1.051 462 I HN 0.292 nan 8.210 nan 0.000 0.409 463 L N 1.058 122.148 121.223 -0.222 0.000 2.093 463 L HA -0.179 4.132 4.340 -0.048 0.000 0.208 463 L C 2.101 178.913 176.870 -0.096 0.000 1.085 463 L CA 1.434 56.183 54.840 -0.151 0.000 0.755 463 L CB -0.808 41.194 42.059 -0.094 0.000 0.904 463 L HN 0.481 nan 8.230 nan 0.000 0.435 464 N N -0.183 118.469 118.700 -0.080 0.000 2.412 464 N HA 0.006 4.717 4.740 -0.048 0.000 0.184 464 N C 1.259 176.745 175.510 -0.039 0.000 1.101 464 N CA 0.977 53.997 53.050 -0.050 0.000 0.881 464 N CB 0.476 38.939 38.487 -0.041 0.000 0.969 464 N HN 0.271 nan 8.380 nan 0.000 0.459 465 G N -1.030 107.741 108.800 -0.048 0.000 2.213 465 G HA2 -0.331 3.600 3.960 -0.048 0.000 0.226 465 G HA3 -0.331 3.600 3.960 -0.048 0.000 0.226 465 G C 1.188 176.080 174.900 -0.013 0.000 0.992 465 G CA 0.378 45.465 45.100 -0.021 0.000 0.632 465 G HN 0.305 nan 8.290 nan 0.000 0.511 466 S N 0.080 115.765 115.700 -0.025 0.000 2.368 466 S HA -0.165 4.276 4.470 -0.048 0.000 0.226 466 S C 2.202 176.798 174.600 -0.007 0.000 1.044 466 S CA 1.520 59.709 58.200 -0.017 0.000 1.062 466 S CB -0.289 62.896 63.200 -0.025 0.000 0.931 466 S HN 0.514 nan 8.310 nan 0.000 0.440 467 L N 1.866 123.080 121.223 -0.016 0.000 2.012 467 L HA -0.175 4.136 4.340 -0.048 0.000 0.210 467 L C 1.628 178.530 176.870 0.053 0.000 1.073 467 L CA 2.126 56.974 54.840 0.013 0.000 0.748 467 L CB -1.312 40.744 42.059 -0.005 0.000 0.891 467 L HN 0.227 nan 8.230 nan 0.000 0.431 468 D N 0.140 120.583 120.400 0.071 0.000 2.182 468 D HA -0.164 4.447 4.640 -0.048 0.000 0.201 468 D C 1.621 177.943 176.300 0.036 0.000 0.986 468 D CA 1.007 55.051 54.000 0.073 0.000 0.847 468 D CB -0.108 40.737 40.800 0.075 0.000 0.942 468 D HN 0.418 nan 8.370 nan 0.000 0.467 469 N N 0.010 118.725 118.700 0.024 0.000 2.280 469 N HA 0.138 4.849 4.740 -0.048 0.000 0.192 469 N C 0.155 175.675 175.510 0.016 0.000 1.109 469 N CA -0.028 53.032 53.050 0.016 0.000 0.855 469 N CB 0.631 39.124 38.487 0.010 0.000 0.974 469 N HN 0.026 nan 8.380 nan 0.000 0.482 470 A N 0.835 123.666 122.820 0.019 0.000 2.351 470 A HA 0.153 4.444 4.320 -0.048 0.000 0.257 470 A C 0.585 178.186 177.584 0.028 0.000 1.087 470 A CA -0.290 51.760 52.037 0.022 0.000 0.798 470 A CB 0.729 19.742 19.000 0.020 0.000 1.033 470 A HN 0.031 nan 8.150 nan 0.000 0.488 471 E N 1.037 121.259 120.200 0.038 0.000 2.376 471 E HA 0.240 4.561 4.350 -0.048 0.000 0.266 471 E C 0.266 176.913 176.600 0.079 0.000 1.009 471 E CA 0.550 56.983 56.400 0.055 0.000 0.902 471 E CB 0.740 30.475 29.700 0.058 0.000 0.972 471 E HN 0.758 nan 8.360 nan 0.000 0.439 472 T N 0.176 114.776 114.554 0.077 0.000 2.916 472 T HA 0.756 5.077 4.350 -0.048 0.000 0.292 472 T C -0.364 174.428 174.700 0.154 0.000 1.064 472 T CA -0.908 61.226 62.100 0.057 0.000 1.011 472 T CB 0.962 69.806 68.868 -0.039 0.000 1.152 472 T HN 0.354 nan 8.240 nan 0.000 0.510 473 F N -1.537 118.405 119.950 -0.012 0.000 2.629 473 F HA 0.772 5.270 4.527 -0.049 0.000 0.316 473 F C -0.651 175.141 175.800 -0.013 0.000 1.081 473 F CA -1.195 56.796 58.000 -0.014 0.000 0.954 473 F CB 1.068 40.055 39.000 -0.021 0.000 1.337 473 F HN 0.526 nan 8.300 nan 0.000 0.474 474 T N 3.480 118.082 114.554 0.080 0.000 2.728 474 T HA 0.361 4.682 4.350 -0.048 0.000 0.296 474 T C -0.444 174.272 174.700 0.028 0.000 0.940 474 T CA -0.254 61.837 62.100 -0.014 0.000 1.013 474 T CB 0.698 69.588 68.868 0.036 0.000 0.912 474 T HN 0.651 nan 8.240 nan 0.000 0.484 475 L N 7.447 128.616 121.223 -0.089 0.000 2.455 475 L HA 0.310 4.621 4.340 -0.048 0.000 0.272 475 L C -2.199 174.748 176.870 0.129 0.000 1.174 475 L CA -1.424 53.419 54.840 0.005 0.000 0.869 475 L CB 0.207 42.248 42.059 -0.028 0.000 1.130 475 L HN 0.357 nan 8.230 nan 0.000 0.474 476 P HA 0.163 nan 4.420 nan 0.000 0.272 476 P C 0.498 177.987 177.300 0.314 0.000 1.230 476 P CA -0.187 63.047 63.100 0.224 0.000 0.788 476 P CB 0.678 32.526 31.700 0.247 0.000 0.949 477 M N -0.163 119.536 119.600 0.165 0.000 2.804 477 M HA -0.347 4.104 4.480 -0.048 0.000 0.147 477 M C 0.538 176.785 176.300 -0.088 0.000 0.698 477 M CA 1.854 57.186 55.300 0.053 0.000 0.560 477 M CB -1.551 31.117 32.600 0.114 0.000 2.062 477 M HN 0.263 nan 8.290 nan 0.000 0.258 478 F N 1.015 120.968 119.950 0.005 0.000 2.664 478 F HA 0.225 4.727 4.527 -0.043 0.000 0.296 478 F C 1.146 176.908 175.800 -0.063 0.000 1.125 478 F CA 0.837 58.797 58.000 -0.066 0.000 1.444 478 F CB 0.188 39.166 39.000 -0.037 0.000 1.114 478 F HN 0.363 nan 8.300 nan 0.000 0.576 479 N N 1.410 120.180 118.700 0.116 0.000 2.740 479 N HA -0.194 4.517 4.740 -0.048 0.000 0.248 479 N C -0.894 174.627 175.510 0.019 0.000 1.062 479 N CA 0.535 53.607 53.050 0.036 0.000 0.704 479 N CB -1.660 36.811 38.487 -0.026 0.000 0.968 479 N HN 0.253 nan 8.380 nan 0.000 0.547 480 L N 0.265 121.505 121.223 0.029 0.000 2.282 480 L HA 0.552 4.863 4.340 -0.048 0.000 0.288 480 L C 0.920 177.726 176.870 -0.108 0.000 1.033 480 L CA -0.742 54.082 54.840 -0.026 0.000 0.807 480 L CB 1.473 43.526 42.059 -0.009 0.000 1.209 480 L HN 0.180 nan 8.230 nan 0.000 0.423 481 A N 6.193 128.946 122.820 -0.112 0.000 2.438 481 A HA 0.449 4.740 4.320 -0.048 0.000 0.280 481 A C -0.127 177.336 177.584 -0.200 0.000 1.160 481 A CA -0.146 51.798 52.037 -0.154 0.000 0.821 481 A CB -0.557 18.383 19.000 -0.099 0.000 1.101 481 A HN 0.690 nan 8.150 nan 0.000 0.515 482 I N 0.979 121.325 120.570 -0.373 0.000 2.530 482 I HA 0.707 4.848 4.170 -0.048 0.000 0.297 482 I C -2.642 173.268 176.117 -0.345 0.000 1.011 482 I CA -2.962 58.118 61.300 -0.367 0.000 1.107 482 I CB 2.605 40.344 38.000 -0.435 0.000 1.285 482 I HN 0.296 nan 8.210 nan 0.000 0.436 483 P HA 0.136 nan 4.420 nan 0.000 0.277 483 P C 0.589 177.944 177.300 0.092 0.000 1.240 483 P CA -0.210 62.880 63.100 -0.017 0.000 0.798 483 P CB 1.206 32.906 31.700 0.001 0.000 0.979 484 T N -1.374 113.279 114.554 0.166 0.000 2.904 484 T HA -0.029 4.292 4.350 -0.048 0.000 0.267 484 T C 0.464 175.226 174.700 0.105 0.000 1.059 484 T CA 0.668 62.889 62.100 0.202 0.000 1.137 484 T CB -0.368 68.584 68.868 0.140 0.000 0.879 484 T HN 0.679 nan 8.240 nan 0.000 0.467 485 E N -0.223 120.015 120.200 0.064 0.000 2.407 485 E HA 0.658 4.980 4.350 -0.048 0.000 0.279 485 E C -1.908 174.704 176.600 0.020 0.000 1.012 485 E CA -1.181 55.240 56.400 0.035 0.000 0.800 485 E CB 1.354 31.068 29.700 0.024 0.000 1.276 485 E HN 0.171 nan 8.360 nan 0.000 0.452 486 L N 0.753 121.981 121.223 0.008 0.000 2.455 486 L HA 0.480 4.791 4.340 -0.048 0.000 0.264 486 L C -2.580 174.286 176.870 -0.008 0.000 0.968 486 L CA -2.362 52.477 54.840 -0.003 0.000 0.827 486 L CB 2.481 44.534 42.059 -0.010 0.000 1.317 486 L HN 0.418 nan 8.230 nan 0.000 0.407 487 P HA 0.102 nan 4.420 nan 0.000 0.261 487 P C 0.769 178.058 177.300 -0.018 0.000 1.183 487 P CA 0.777 63.869 63.100 -0.014 0.000 0.761 487 P CB 0.670 32.361 31.700 -0.015 0.000 0.785 488 G N 1.402 110.191 108.800 -0.017 0.000 2.179 488 G HA2 -0.202 3.729 3.960 -0.048 0.000 0.260 488 G HA3 -0.202 3.729 3.960 -0.048 0.000 0.260 488 G C 0.039 174.926 174.900 -0.022 0.000 0.977 488 G CA 0.028 45.115 45.100 -0.021 0.000 0.641 488 G HN 0.534 nan 8.290 nan 0.000 0.533 489 V N 0.602 120.505 119.914 -0.018 0.000 2.581 489 V HA 0.557 4.648 4.120 -0.048 0.000 0.303 489 V C 0.231 176.317 176.094 -0.012 0.000 1.041 489 V CA -0.759 61.530 62.300 -0.017 0.000 0.907 489 V CB 1.882 33.696 31.823 -0.016 0.000 0.994 489 V HN 0.289 nan 8.190 nan 0.000 0.442 490 D N 2.625 123.017 120.400 -0.014 0.000 2.412 490 D HA 0.061 4.672 4.640 -0.048 0.000 0.257 490 D C 1.287 177.585 176.300 -0.003 0.000 1.217 490 D CA 0.523 54.517 54.000 -0.010 0.000 0.897 490 D CB 1.353 42.145 40.800 -0.014 0.000 1.132 490 D HN 0.651 nan 8.370 nan 0.000 0.493 491 T N 3.696 118.251 114.554 0.001 0.000 2.746 491 T HA -0.182 4.139 4.350 -0.048 0.000 0.267 491 T C 1.761 176.471 174.700 0.015 0.000 1.039 491 T CA 0.969 63.076 62.100 0.011 0.000 1.142 491 T CB -0.113 68.761 68.868 0.010 0.000 0.866 491 T HN 0.471 nan 8.240 nan 0.000 0.444 492 K N 1.211 121.615 120.400 0.008 0.000 2.089 492 K HA -0.166 4.125 4.320 -0.048 0.000 0.210 492 K C 2.312 178.920 176.600 0.013 0.000 1.048 492 K CA 1.747 58.039 56.287 0.008 0.000 0.926 492 K CB -0.429 32.072 32.500 0.002 0.000 0.714 492 K HN 0.606 nan 8.250 nan 0.000 0.448 493 I N -1.701 118.874 120.570 0.009 0.000 2.676 493 I HA -0.135 4.006 4.170 -0.048 0.000 0.259 493 I C 1.714 177.841 176.117 0.018 0.000 1.194 493 I CA 0.761 62.068 61.300 0.011 0.000 1.473 493 I CB -0.212 37.789 38.000 0.001 0.000 1.096 493 I HN 0.031 nan 8.210 nan 0.000 0.443 494 L N 0.865 122.099 121.223 0.020 0.000 2.131 494 L HA -0.082 4.229 4.340 -0.048 0.000 0.210 494 L C 0.855 177.733 176.870 0.014 0.000 1.092 494 L CA 1.060 55.911 54.840 0.018 0.000 0.759 494 L CB -0.544 41.532 42.059 0.029 0.000 0.903 494 L HN 0.353 nan 8.230 nan 0.000 0.435 495 D N -0.011 120.411 120.400 0.036 0.000 2.373 495 D HA 0.124 4.735 4.640 -0.048 0.000 0.227 495 D C -1.641 174.634 176.300 -0.041 0.000 1.091 495 D CA -2.317 51.692 54.000 0.014 0.000 0.840 495 D CB 1.642 42.499 40.800 0.096 0.000 1.060 495 D HN -0.103 nan 8.370 nan 0.000 0.502 496 P HA -0.117 nan 4.420 nan 0.000 0.221 496 P C 1.015 178.318 177.300 0.005 0.000 1.145 496 P CA 0.678 63.794 63.100 0.026 0.000 0.795 496 P CB 0.477 32.273 31.700 0.160 0.000 0.775 497 R N -0.382 119.913 120.500 -0.342 0.000 2.148 497 R HA -0.013 4.298 4.340 -0.048 0.000 0.223 497 R C 1.933 178.292 176.300 0.098 0.000 1.088 497 R CA 0.810 56.803 56.100 -0.177 0.000 0.985 497 R CB -0.627 29.437 30.300 -0.392 0.000 0.880 497 R HN 0.191 nan 8.270 nan 0.000 0.451 498 N N 0.262 118.984 118.700 0.037 0.000 2.443 498 N HA -0.104 4.607 4.740 -0.048 0.000 0.184 498 N C 1.288 176.832 175.510 0.057 0.000 1.037 498 N CA 1.649 54.726 53.050 0.046 0.000 0.896 498 N CB -0.143 38.355 38.487 0.018 0.000 0.959 498 N HN 0.353 nan 8.380 nan 0.000 0.442 499 T N -3.430 111.157 114.554 0.056 0.000 3.122 499 T HA 0.185 4.506 4.350 -0.048 0.000 0.250 499 T C 0.235 174.823 174.700 -0.186 0.000 1.067 499 T CA -0.205 61.855 62.100 -0.067 0.000 0.966 499 T CB -0.287 68.507 68.868 -0.123 0.000 1.002 499 T HN -0.031 nan 8.240 nan 0.000 0.542 500 Y N -0.111 120.252 120.300 0.106 0.000 2.602 500 Y HA 0.700 5.222 4.550 -0.047 0.000 0.330 500 Y C 1.801 177.753 175.900 0.088 0.000 1.114 500 Y CA -1.045 57.127 58.100 0.120 0.000 1.182 500 Y CB 1.007 39.576 38.460 0.182 0.000 1.305 500 Y HN -0.003 nan 8.280 nan 0.000 0.502 501 A N 0.738 123.715 122.820 0.262 0.000 1.908 501 A HA -0.031 4.260 4.320 -0.048 0.000 0.218 501 A C 0.676 178.345 177.584 0.141 0.000 1.181 501 A CA 1.960 54.092 52.037 0.159 0.000 0.627 501 A CB -0.696 18.386 19.000 0.137 0.000 0.818 501 A HN 0.633 nan 8.150 nan 0.000 0.445 502 S N -4.095 111.709 115.700 0.172 0.000 2.607 502 S HA 0.559 5.000 4.470 -0.048 0.000 0.273 502 S C -2.657 172.039 174.600 0.159 0.000 1.148 502 S CA -0.957 57.322 58.200 0.132 0.000 0.833 502 S CB 1.346 64.605 63.200 0.098 0.000 1.130 502 S HN -0.088 nan 8.310 nan 0.000 0.470 503 P HA -0.133 nan 4.420 nan 0.000 0.218 503 P C 1.148 178.580 177.300 0.219 0.000 1.146 503 P CA 1.266 64.452 63.100 0.144 0.000 0.813 503 P CB 0.010 31.756 31.700 0.076 0.000 0.778 504 E N -0.312 119.975 120.200 0.146 0.000 2.152 504 E HA -0.167 4.154 4.350 -0.048 0.000 0.192 504 E C 1.861 178.503 176.600 0.071 0.000 0.983 504 E CA 0.956 57.425 56.400 0.116 0.000 0.818 504 E CB -0.772 28.976 29.700 0.079 0.000 0.758 504 E HN 0.291 nan 8.360 nan 0.000 0.467 505 Q N 0.215 120.052 119.800 0.062 0.000 2.079 505 Q HA -0.103 4.208 4.340 -0.048 0.000 0.200 505 Q C 1.698 177.542 176.000 -0.260 0.000 0.974 505 Q CA 1.771 57.562 55.803 -0.020 0.000 0.840 505 Q CB -0.472 28.320 28.738 0.091 0.000 0.898 505 Q HN 0.493 nan 8.270 nan 0.000 0.430 506 W N 0.968 121.934 121.300 -0.556 0.000 2.358 506 W HA -0.266 4.359 4.660 -0.058 0.000 0.303 506 W C 2.219 178.578 176.519 -0.267 0.000 1.208 506 W CA 1.875 58.801 57.345 -0.697 0.000 1.274 506 W CB -0.235 29.007 29.460 -0.365 0.000 1.138 506 W HN 0.189 nan 8.180 nan 0.000 0.515 507 Q N 0.844 120.646 119.800 0.003 0.000 2.061 507 Q HA -0.312 3.999 4.340 -0.048 0.000 0.204 507 Q C 2.304 178.153 176.000 -0.252 0.000 0.984 507 Q CA 2.596 58.304 55.803 -0.157 0.000 0.846 507 Q CB -0.716 28.091 28.738 0.116 0.000 0.902 507 Q HN 0.562 nan 8.270 nan 0.000 0.421 508 E N 0.044 120.153 120.200 -0.153 0.000 2.065 508 E HA -0.302 4.019 4.350 -0.048 0.000 0.201 508 E C 1.732 178.238 176.600 -0.156 0.000 1.016 508 E CA 1.799 58.130 56.400 -0.115 0.000 0.818 508 E CB -0.055 29.608 29.700 -0.062 0.000 0.749 508 E HN 0.392 nan 8.360 nan 0.000 0.453 509 K N -0.095 120.165 120.400 -0.234 0.000 2.057 509 K HA -0.070 4.221 4.320 -0.048 0.000 0.206 509 K C 2.261 178.700 176.600 -0.269 0.000 1.050 509 K CA 0.887 57.066 56.287 -0.180 0.000 0.935 509 K CB -0.152 32.259 32.500 -0.149 0.000 0.715 509 K HN 0.173 nan 8.250 nan 0.000 0.439 510 A N 2.005 124.479 122.820 -0.576 0.000 1.908 510 A HA -0.232 4.059 4.320 -0.048 0.000 0.218 510 A C 1.959 179.432 177.584 -0.187 0.000 1.181 510 A CA 1.607 53.320 52.037 -0.540 0.000 0.627 510 A CB -0.413 17.835 19.000 -1.253 0.000 0.818 510 A HN 0.313 nan 8.150 nan 0.000 0.445 511 E N -0.926 119.152 120.200 -0.203 0.000 2.051 511 E HA -0.132 4.189 4.350 -0.048 0.000 0.192 511 E C 2.141 178.693 176.600 -0.080 0.000 0.991 511 E CA 1.594 57.924 56.400 -0.117 0.000 0.799 511 E CB -0.349 29.294 29.700 -0.095 0.000 0.748 511 E HN 0.613 nan 8.360 nan 0.000 0.449 512 T N 1.813 116.321 114.554 -0.077 0.000 2.652 512 T HA -0.189 4.132 4.350 -0.048 0.000 0.267 512 T C 1.850 176.486 174.700 -0.106 0.000 1.039 512 T CA 1.154 63.220 62.100 -0.058 0.000 1.153 512 T CB -0.316 68.545 68.868 -0.011 0.000 0.863 512 T HN 0.035 nan 8.240 nan 0.000 0.428 513 L N 1.343 122.480 121.223 -0.145 0.000 2.046 513 L HA 0.118 4.429 4.340 -0.048 0.000 0.208 513 L C 2.613 179.595 176.870 0.187 0.000 1.077 513 L CA 1.832 56.585 54.840 -0.144 0.000 0.747 513 L CB -1.146 40.837 42.059 -0.126 0.000 0.896 513 L HN 0.233 nan 8.230 nan 0.000 0.432 514 A N -0.473 122.422 122.820 0.125 0.000 1.908 514 A HA -0.266 4.025 4.320 -0.048 0.000 0.218 514 A C 2.320 179.899 177.584 -0.008 0.000 1.181 514 A CA 2.119 54.102 52.037 -0.091 0.000 0.627 514 A CB -0.543 18.257 19.000 -0.332 0.000 0.818 514 A HN 0.524 nan 8.150 nan 0.000 0.445 515 K N -0.406 119.985 120.400 -0.015 0.000 2.097 515 K HA -0.034 4.257 4.320 -0.048 0.000 0.206 515 K C 1.810 178.419 176.600 0.014 0.000 1.049 515 K CA 1.308 57.589 56.287 -0.010 0.000 0.933 515 K CB -0.373 32.116 32.500 -0.018 0.000 0.717 515 K HN 0.488 nan 8.250 nan 0.000 0.442 516 L N -0.405 120.843 121.223 0.042 0.000 2.027 516 L HA -0.147 4.165 4.340 -0.048 0.000 0.206 516 L C 2.196 179.006 176.870 -0.100 0.000 1.074 516 L CA 1.226 56.095 54.840 0.048 0.000 0.745 516 L CB -0.457 41.690 42.059 0.146 0.000 0.898 516 L HN 0.064 nan 8.230 nan 0.000 0.433 517 F N 0.227 120.169 119.950 -0.013 0.000 2.126 517 F HA -0.258 4.247 4.527 -0.036 0.000 0.299 517 F C 2.356 178.104 175.800 -0.086 0.000 1.096 517 F CA 1.623 59.576 58.000 -0.078 0.000 1.255 517 F CB -0.318 38.747 39.000 0.108 0.000 0.997 517 F HN -0.060 nan 8.300 nan 0.000 0.479 518 I N -0.425 120.229 120.570 0.140 0.000 2.202 518 I HA -0.276 3.865 4.170 -0.048 0.000 0.242 518 I C 1.971 178.117 176.117 0.049 0.000 1.091 518 I CA 1.278 62.641 61.300 0.105 0.000 1.368 518 I CB -0.492 37.525 38.000 0.028 0.000 1.058 518 I HN 0.019 nan 8.210 nan 0.000 0.410 519 D N 0.600 120.983 120.400 -0.028 0.000 2.117 519 D HA -0.211 4.400 4.640 -0.048 0.000 0.197 519 D C 1.921 178.141 176.300 -0.134 0.000 0.987 519 D CA 1.131 55.092 54.000 -0.065 0.000 0.829 519 D CB -0.537 40.225 40.800 -0.063 0.000 0.961 519 D HN 0.331 nan 8.370 nan 0.000 0.460 520 N N -0.252 118.278 118.700 -0.283 0.000 2.142 520 N HA -0.160 4.551 4.740 -0.048 0.000 0.186 520 N C 1.794 177.179 175.510 -0.209 0.000 1.023 520 N CA 0.514 53.315 53.050 -0.416 0.000 0.852 520 N CB -0.243 37.575 38.487 -1.116 0.000 0.998 520 N HN 0.117 nan 8.380 nan 0.000 0.424 521 F N 1.656 121.490 119.950 -0.193 0.000 2.407 521 F HA -0.093 4.416 4.527 -0.030 0.000 0.299 521 F C 1.969 177.775 175.800 0.011 0.000 1.097 521 F CA 0.871 58.861 58.000 -0.016 0.000 1.422 521 F CB -0.197 38.783 39.000 -0.033 0.000 1.067 521 F HN 0.054 nan 8.300 nan 0.000 0.539 522 D N 0.734 121.137 120.400 0.005 0.000 2.190 522 D HA -0.276 4.335 4.640 -0.048 0.000 0.200 522 D C 2.077 178.272 176.300 -0.176 0.000 0.992 522 D CA 1.696 55.673 54.000 -0.038 0.000 0.854 522 D CB -0.142 40.640 40.800 -0.031 0.000 0.936 522 D HN 0.492 nan 8.370 nan 0.000 0.462 523 K N -1.036 119.159 120.400 -0.342 0.000 2.362 523 K HA -0.165 4.126 4.320 -0.048 0.000 0.200 523 K C 1.050 177.328 176.600 -0.536 0.000 1.046 523 K CA 1.006 57.029 56.287 -0.441 0.000 0.952 523 K CB -0.361 31.815 32.500 -0.541 0.000 0.753 523 K HN 0.265 nan 8.250 nan 0.000 0.466 524 Y N 2.013 122.061 120.300 -0.420 0.000 2.490 524 Y HA 0.037 4.558 4.550 -0.049 0.000 0.281 524 Y C 1.914 177.642 175.900 -0.288 0.000 1.174 524 Y CA 0.755 58.572 58.100 -0.471 0.000 1.295 524 Y CB 0.175 38.045 38.460 -0.983 0.000 1.062 524 Y HN 0.259 nan 8.280 nan 0.000 0.522 525 T N -3.207 111.295 114.554 -0.087 0.000 3.169 525 T HA -0.059 4.262 4.350 -0.048 0.000 0.250 525 T C 1.070 175.775 174.700 0.008 0.000 1.111 525 T CA 0.433 62.545 62.100 0.020 0.000 1.010 525 T CB -0.293 68.616 68.868 0.068 0.000 0.984 525 T HN 0.350 nan 8.240 nan 0.000 0.537 526 D N 1.933 122.321 120.400 -0.020 0.000 2.378 526 D HA -0.036 4.576 4.640 -0.048 0.000 0.227 526 D C 0.885 177.181 176.300 -0.007 0.000 1.012 526 D CA 0.352 54.343 54.000 -0.015 0.000 0.905 526 D CB -0.454 40.330 40.800 -0.027 0.000 0.895 526 D HN 0.585 nan 8.370 nan 0.000 0.532 527 T N -3.962 110.593 114.554 0.003 0.000 2.924 527 T HA 0.420 4.741 4.350 -0.048 0.000 0.291 527 T C -2.052 172.663 174.700 0.026 0.000 1.045 527 T CA -1.720 60.382 62.100 0.005 0.000 1.015 527 T CB 2.876 71.739 68.868 -0.009 0.000 1.103 527 T HN -0.360 nan 8.240 nan 0.000 0.496 528 P HA -0.071 nan 4.420 nan 0.000 0.216 528 P C 1.536 178.865 177.300 0.047 0.000 1.150 528 P CA 1.478 64.597 63.100 0.031 0.000 0.837 528 P CB -0.308 31.403 31.700 0.018 0.000 0.786 529 A N 0.212 123.059 122.820 0.044 0.000 1.897 529 A HA 0.027 4.318 4.320 -0.048 0.000 0.215 529 A C 2.600 180.251 177.584 0.111 0.000 1.181 529 A CA 1.832 53.906 52.037 0.061 0.000 0.620 529 A CB -1.807 17.217 19.000 0.041 0.000 0.821 529 A HN 0.278 nan 8.150 nan 0.000 0.443 530 G N -0.207 108.661 108.800 0.113 0.000 2.433 530 G HA2 -0.032 3.899 3.960 -0.048 0.000 0.216 530 G HA3 -0.032 3.899 3.960 -0.048 0.000 0.216 530 G C 1.792 176.853 174.900 0.268 0.000 1.186 530 G CA 1.578 46.788 45.100 0.183 0.000 0.779 530 G HN 0.818 nan 8.290 nan 0.000 0.543 531 A N 1.111 124.029 122.820 0.163 0.000 1.948 531 A HA 0.161 4.452 4.320 -0.048 0.000 0.220 531 A C 2.762 180.433 177.584 0.145 0.000 1.177 531 A CA 2.441 54.568 52.037 0.151 0.000 0.636 531 A CB -0.724 18.327 19.000 0.086 0.000 0.815 531 A HN 0.904 nan 8.150 nan 0.000 0.449 532 A N -0.743 122.150 122.820 0.122 0.000 2.066 532 A HA 0.118 4.409 4.320 -0.048 0.000 0.218 532 A C 2.027 179.670 177.584 0.098 0.000 1.157 532 A CA 1.164 53.254 52.037 0.088 0.000 0.670 532 A CB -0.438 18.601 19.000 0.064 0.000 0.804 532 A HN 0.477 nan 8.150 nan 0.000 0.453 533 L N -0.701 120.628 121.223 0.176 0.000 2.291 533 L HA -0.085 4.226 4.340 -0.048 0.000 0.214 533 L C 2.299 179.199 176.870 0.051 0.000 1.120 533 L CA 0.269 55.205 54.840 0.159 0.000 0.799 533 L CB -0.328 41.910 42.059 0.298 0.000 0.925 533 L HN 0.212 nan 8.230 nan 0.000 0.446 534 V N 0.544 120.530 119.914 0.119 0.000 2.370 534 V HA -0.382 3.709 4.120 -0.048 0.000 0.252 534 V C 2.748 178.757 176.094 -0.143 0.000 1.068 534 V CA 1.990 64.305 62.300 0.024 0.000 1.061 534 V CB -0.830 31.068 31.823 0.125 0.000 0.656 534 V HN 0.550 nan 8.190 nan 0.000 0.455 535 A N -0.474 122.289 122.820 -0.094 0.000 2.019 535 A HA -0.027 4.264 4.320 -0.048 0.000 0.219 535 A C 2.272 179.738 177.584 -0.197 0.000 1.164 535 A CA 1.811 53.775 52.037 -0.122 0.000 0.644 535 A CB -0.483 18.479 19.000 -0.063 0.000 0.805 535 A HN 0.614 nan 8.150 nan 0.000 0.449 536 A N -0.522 122.151 122.820 -0.245 0.000 2.169 536 A HA 0.450 4.741 4.320 -0.048 0.000 0.212 536 A C 1.480 178.681 177.584 -0.638 0.000 1.153 536 A CA 0.815 52.673 52.037 -0.299 0.000 0.756 536 A CB -0.739 18.167 19.000 -0.158 0.000 0.813 536 A HN 0.654 nan 8.150 nan 0.000 0.471 537 G N 0.169 108.334 108.800 -1.058 0.000 2.621 537 G HA2 0.458 4.389 3.960 -0.048 0.000 0.271 537 G HA3 0.458 4.389 3.960 -0.048 0.000 0.271 537 G C -2.584 171.811 174.900 -0.841 0.000 1.236 537 G CA -1.300 42.835 45.100 -1.609 0.000 0.958 537 G HN 0.161 nan 8.290 nan 0.000 0.512 538 P HA 0.197 nan 4.420 nan 0.000 0.269 538 P C -0.845 176.143 177.300 -0.521 0.000 1.209 538 P CA 0.081 62.661 63.100 -0.866 0.000 0.776 538 P CB 0.825 31.616 31.700 -1.514 0.000 0.876 539 K N 2.519 122.690 120.400 -0.382 0.000 2.463 539 K HA 0.355 4.646 4.320 -0.048 0.000 0.255 539 K C 0.084 176.582 176.600 -0.170 0.000 0.942 539 K CA -1.055 55.095 56.287 -0.229 0.000 0.814 539 K CB 1.458 33.857 32.500 -0.167 0.000 1.122 539 K HN 0.258 nan 8.250 nan 0.000 0.425 540 L N 0.000 121.142 121.223 -0.136 0.000 2.949 540 L HA 0.000 4.311 4.340 -0.048 0.000 0.249 540 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 540 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 540 L HN 0.000 nan 8.230 nan 0.000 0.502