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 1a5k_1_C DATA FIRST_RESID 2 DATA SEQUENCE SNISRQAYAD MFGPTVGDKV RLADTELWIE VEDDLTTYGE EVKFGGGKVI DATA SEQUENCE RDGMGQGQML AADCVDLVLT NALIVDHWGI VKADIGVKDG RIFAIGKAGN DATA SEQUENCE PDIQPNVTIP IGAATEVIAA EGKIVTAGGI DTHIHWICPQ QAEEALVSGV DATA SEQUENCE TTMVGGGTGP AAGTHATTCT PGPWYISRML QAADSLPVNI GLLGKGNVSQ DATA SEQUENCE PDALREQVAA GVIGLEIHED WGATPAAIDC ALTVADEMDI QVALHSDTLN DATA SEQUENCE ESGFVEDTLA AIGGRTIHTF HTEGAGGGHA PDIITACAHP NILPSSTNPT DATA SEQUENCE LPYTLNTIDE HLDMLMVCHH LDPDIAEDVA FAESRIRRET IAAEDVLHDL DATA SEQUENCE GAFSLTSSDS QAMGRVGEVI LRTWQVAHRM KVQRGALAEE TGDNDNFRVK DATA SEQUENCE RYIAKYTINP ALTHGIAHEV GSIEVGKLAD LVVWSPAFFG VKPATVIKGG DATA SEQUENCE MIAIAPMGDI NASIPTPQPV HYRPMFGALG SARHHCRLTF LSQAAAANGV DATA SEQUENCE AERLNLRSAI AVVKGCRTVQ KADMVHNSLQ PNITVDAQTY EVRVDGELIT DATA SEQUENCE SEPADVLPMA QRYFLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.028 0.000 1.055 2 S CA 0.000 58.220 58.200 0.033 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 N N 0.116 118.832 118.700 0.028 0.000 2.277 3 N HA 0.727 5.467 4.740 -0.000 0.000 0.286 3 N C -1.933 173.596 175.510 0.033 0.000 1.140 3 N CA -0.313 52.746 53.050 0.015 0.000 0.799 3 N CB 2.672 41.162 38.487 0.004 0.000 1.596 3 N HN 0.698 nan 8.380 nan 0.000 0.473 4 I N 0.789 121.377 120.570 0.030 0.000 2.722 4 I HA 0.278 4.448 4.170 -0.000 0.000 0.295 4 I C -0.016 176.126 176.117 0.042 0.000 1.161 4 I CA -0.466 60.876 61.300 0.070 0.000 1.032 4 I CB 1.900 39.998 38.000 0.163 0.000 1.244 4 I HN 0.607 nan 8.210 nan 0.000 0.421 5 S N 6.130 121.861 115.700 0.051 0.000 2.585 5 S HA 0.345 4.815 4.470 -0.000 0.000 0.273 5 S C 1.049 175.684 174.600 0.060 0.000 1.339 5 S CA -0.454 57.765 58.200 0.032 0.000 1.028 5 S CB 1.537 64.756 63.200 0.031 0.000 0.906 5 S HN 0.798 nan 8.310 nan 0.000 0.528 6 R N 0.504 121.016 120.500 0.020 0.000 2.091 6 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 6 R C 2.440 178.811 176.300 0.118 0.000 1.136 6 R CA 1.861 57.984 56.100 0.038 0.000 0.959 6 R CB -0.545 29.749 30.300 -0.010 0.000 0.856 6 R HN 0.811 nan 8.270 nan 0.000 0.437 7 Q N 0.731 120.580 119.800 0.081 0.000 2.050 7 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 7 Q C 1.915 177.969 176.000 0.089 0.000 0.980 7 Q CA 2.212 58.062 55.803 0.079 0.000 0.840 7 Q CB -0.358 28.409 28.738 0.049 0.000 0.898 7 Q HN 0.319 nan 8.270 nan 0.000 0.424 8 A N -0.709 122.162 122.820 0.086 0.000 1.933 8 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 8 A C 2.057 179.698 177.584 0.095 0.000 1.175 8 A CA 1.535 53.612 52.037 0.067 0.000 0.628 8 A CB -1.103 17.935 19.000 0.062 0.000 0.814 8 A HN 0.638 nan 8.150 nan 0.000 0.444 9 Y N 0.534 120.873 120.300 0.065 0.000 2.145 9 Y HA -0.101 4.449 4.550 -0.000 0.000 0.286 9 Y C 2.657 178.653 175.900 0.160 0.000 1.145 9 Y CA 1.401 59.597 58.100 0.160 0.000 1.148 9 Y CB -0.458 38.072 38.460 0.116 0.000 0.981 9 Y HN 0.308 nan 8.280 nan 0.000 0.507 10 A N -0.040 122.944 122.820 0.273 0.000 1.933 10 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 10 A C 1.831 179.436 177.584 0.034 0.000 1.175 10 A CA 1.980 54.124 52.037 0.178 0.000 0.628 10 A CB -0.801 18.298 19.000 0.165 0.000 0.814 10 A HN 0.526 nan 8.150 nan 0.000 0.444 11 D N -0.956 119.442 120.400 -0.003 0.000 2.218 11 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 11 D C 1.909 178.110 176.300 -0.165 0.000 0.976 11 D CA 1.150 55.116 54.000 -0.057 0.000 0.853 11 D CB -0.183 40.591 40.800 -0.043 0.000 0.939 11 D HN 0.492 nan 8.370 nan 0.000 0.481 12 M N -1.397 118.017 119.600 -0.310 0.000 2.276 12 M HA 0.052 4.532 4.480 -0.000 0.000 0.262 12 M C 0.727 176.531 176.300 -0.827 0.000 1.098 12 M CA 0.957 55.858 55.300 -0.666 0.000 1.167 12 M CB 0.307 32.289 32.600 -1.031 0.000 1.337 12 M HN -0.085 nan 8.290 nan 0.000 0.446 13 F N -0.098 119.683 119.950 -0.280 0.000 2.682 13 F HA 0.477 5.004 4.527 -0.000 0.000 0.308 13 F C 1.009 176.760 175.800 -0.082 0.000 1.093 13 F CA 0.081 57.946 58.000 -0.226 0.000 1.244 13 F CB 0.008 38.760 39.000 -0.414 0.000 1.052 13 F HN 0.232 nan 8.300 nan 0.000 0.573 14 G N 1.280 110.123 108.800 0.072 0.000 2.661 14 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.685 14 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.685 14 G C -2.987 172.035 174.900 0.204 0.000 1.298 14 G CA -1.349 43.825 45.100 0.123 0.000 0.855 14 G HN -0.053 nan 8.290 nan 0.000 0.560 15 P HA 0.407 nan 4.420 nan 0.000 0.269 15 P C 0.093 177.538 177.300 0.241 0.000 1.215 15 P CA 0.498 63.716 63.100 0.197 0.000 0.780 15 P CB 1.549 33.326 31.700 0.129 0.000 0.898 16 T N 0.007 114.696 114.554 0.226 0.000 2.773 16 T HA 0.282 4.632 4.350 -0.000 0.000 0.278 16 T C -0.406 174.372 174.700 0.131 0.000 1.011 16 T CA -0.795 61.432 62.100 0.212 0.000 1.014 16 T CB 0.684 69.681 68.868 0.216 0.000 1.293 16 T HN 0.107 nan 8.240 nan 0.000 0.554 17 V N 2.330 122.319 119.914 0.124 0.000 2.644 17 V HA 0.292 4.412 4.120 -0.000 0.000 0.303 17 V C 1.870 178.001 176.094 0.062 0.000 1.058 17 V CA 1.823 64.176 62.300 0.088 0.000 1.228 17 V CB -0.208 31.668 31.823 0.089 0.000 0.861 17 V HN 1.325 nan 8.190 nan 0.000 0.484 18 G N 3.790 112.622 108.800 0.053 0.000 2.284 18 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.230 18 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.230 18 G C -0.026 174.900 174.900 0.042 0.000 1.021 18 G CA 0.048 45.170 45.100 0.038 0.000 0.619 18 G HN 0.676 nan 8.290 nan 0.000 0.510 19 D N 1.688 122.124 120.400 0.060 0.000 2.372 19 D HA 0.520 5.160 4.640 -0.000 0.000 0.243 19 D C 0.625 176.978 176.300 0.090 0.000 1.121 19 D CA 0.477 54.522 54.000 0.075 0.000 0.898 19 D CB 0.969 41.826 40.800 0.095 0.000 1.202 19 D HN 0.447 nan 8.370 nan 0.000 0.428 20 K N 0.298 120.772 120.400 0.123 0.000 2.208 20 K HA 0.680 5.000 4.320 -0.000 0.000 0.247 20 K C -0.913 175.845 176.600 0.264 0.000 0.953 20 K CA -0.967 55.440 56.287 0.201 0.000 0.837 20 K CB 2.201 34.841 32.500 0.233 0.000 1.131 20 K HN 0.080 nan 8.250 nan 0.000 0.431 21 V N 1.724 121.760 119.914 0.204 0.000 2.760 21 V HA 0.366 4.486 4.120 -0.000 0.000 0.309 21 V C -0.583 175.342 176.094 -0.282 0.000 1.077 21 V CA -0.976 61.323 62.300 -0.003 0.000 0.910 21 V CB 1.807 33.583 31.823 -0.079 0.000 1.008 21 V HN 0.689 nan 8.190 nan 0.000 0.424 22 R N 3.991 124.081 120.500 -0.685 0.000 2.390 22 R HA 0.520 4.860 4.340 -0.000 0.000 0.291 22 R C -0.952 174.964 176.300 -0.640 0.000 1.070 22 R CA -0.536 54.901 56.100 -1.105 0.000 1.014 22 R CB 0.636 30.139 30.300 -1.329 0.000 1.007 22 R HN 0.706 nan 8.270 nan 0.000 0.466 23 L N 6.259 127.118 121.223 -0.607 0.000 2.295 23 L HA 0.256 4.596 4.340 -0.000 0.000 0.288 23 L C 1.137 177.796 176.870 -0.352 0.000 1.079 23 L CA 0.225 54.748 54.840 -0.528 0.000 0.830 23 L CB 0.550 42.220 42.059 -0.649 0.000 1.200 23 L HN 1.131 nan 8.230 nan 0.000 0.438 24 A N 4.228 126.896 122.820 -0.254 0.000 5.483 24 A HA -0.316 4.004 4.320 -0.000 0.000 0.309 24 A C 0.756 178.240 177.584 -0.166 0.000 1.898 24 A CA 1.507 53.439 52.037 -0.174 0.000 0.716 24 A CB -1.094 17.786 19.000 -0.201 0.000 1.309 24 A HN 0.954 nan 8.150 nan 0.000 0.380 25 D N 0.019 120.365 120.400 -0.091 0.000 2.559 25 D HA 0.364 5.004 4.640 -0.000 0.000 0.234 25 D C 0.629 176.846 176.300 -0.138 0.000 1.226 25 D CA 0.980 54.922 54.000 -0.097 0.000 0.830 25 D CB -0.962 39.823 40.800 -0.024 0.000 1.028 25 D HN 1.090 nan 8.370 nan 0.000 0.492 26 T N -2.835 111.614 114.554 -0.176 0.000 2.852 26 T HA 0.291 4.641 4.350 -0.000 0.000 0.281 26 T C 0.783 175.484 174.700 0.001 0.000 0.993 26 T CA -0.525 61.500 62.100 -0.124 0.000 0.933 26 T CB 1.686 70.508 68.868 -0.078 0.000 1.187 26 T HN -0.222 nan 8.240 nan 0.000 0.559 27 E N 0.008 120.370 120.200 0.270 0.000 2.463 27 E HA 0.266 4.616 4.350 -0.000 0.000 0.193 27 E C 0.005 176.702 176.600 0.161 0.000 1.041 27 E CA -0.081 56.441 56.400 0.203 0.000 0.879 27 E CB -0.156 29.662 29.700 0.196 0.000 0.997 27 E HN 0.546 nan 8.360 nan 0.000 0.478 28 L N 0.838 122.068 121.223 0.012 0.000 2.319 28 L HA 0.223 4.563 4.340 -0.000 0.000 0.280 28 L C -0.373 176.400 176.870 -0.163 0.000 1.099 28 L CA -0.277 54.556 54.840 -0.011 0.000 0.828 28 L CB 0.330 42.350 42.059 -0.065 0.000 1.150 28 L HN -0.080 nan 8.230 nan 0.000 0.442 29 W N 4.855 126.107 121.300 -0.079 0.000 2.632 29 W HA 0.637 5.297 4.660 -0.000 0.000 0.328 29 W C -0.083 176.375 176.519 -0.100 0.000 1.044 29 W CA -0.482 56.808 57.345 -0.092 0.000 1.225 29 W CB 1.496 30.924 29.460 -0.054 0.000 1.396 29 W HN 0.249 nan 8.180 nan 0.000 0.499 30 I N -0.514 120.105 120.570 0.081 0.000 2.750 30 I HA 0.702 4.872 4.170 -0.000 0.000 0.308 30 I C -0.671 175.486 176.117 0.066 0.000 1.016 30 I CA -1.160 60.147 61.300 0.012 0.000 1.098 30 I CB 2.289 40.214 38.000 -0.125 0.000 1.279 30 I HN 0.410 nan 8.210 nan 0.000 0.454 31 E N 3.402 123.629 120.200 0.045 0.000 2.256 31 E HA 0.408 4.758 4.350 -0.000 0.000 0.268 31 E C -1.440 175.183 176.600 0.038 0.000 0.877 31 E CA -0.886 55.546 56.400 0.054 0.000 0.757 31 E CB 2.525 32.256 29.700 0.052 0.000 1.183 31 E HN 0.603 nan 8.360 nan 0.000 0.418 32 V N 5.145 125.087 119.914 0.047 0.000 2.458 32 V HA -0.055 4.065 4.120 -0.000 0.000 0.287 32 V C 1.006 177.132 176.094 0.053 0.000 1.009 32 V CA 0.776 63.106 62.300 0.050 0.000 1.091 32 V CB 0.496 32.364 31.823 0.074 0.000 0.960 32 V HN 0.823 nan 8.190 nan 0.000 0.476 33 E N 2.396 122.626 120.200 0.050 0.000 2.170 33 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 33 E C 0.278 176.917 176.600 0.066 0.000 0.981 33 E CA 0.533 56.968 56.400 0.058 0.000 0.830 33 E CB 0.348 30.085 29.700 0.062 0.000 0.775 33 E HN 0.756 nan 8.360 nan 0.000 0.470 34 D N -0.749 119.695 120.400 0.073 0.000 2.623 34 D HA 0.180 4.820 4.640 -0.000 0.000 0.241 34 D C -1.988 174.358 176.300 0.076 0.000 1.241 34 D CA -0.557 53.487 54.000 0.073 0.000 0.788 34 D CB 2.016 42.867 40.800 0.085 0.000 1.413 34 D HN -0.210 nan 8.370 nan 0.000 0.429 35 D N 1.944 122.376 120.400 0.053 0.000 2.788 35 D HA 0.237 4.877 4.640 -0.000 0.000 0.247 35 D C 0.120 176.411 176.300 -0.014 0.000 1.236 35 D CA -0.402 53.624 54.000 0.043 0.000 0.898 35 D CB 1.590 42.425 40.800 0.058 0.000 1.401 35 D HN 0.116 nan 8.370 nan 0.000 0.549 36 L N 2.360 123.588 121.223 0.009 0.000 2.591 36 L HA 0.166 4.506 4.340 -0.000 0.000 0.228 36 L C 1.434 178.272 176.870 -0.053 0.000 1.133 36 L CA 0.474 55.307 54.840 -0.012 0.000 0.880 36 L CB -0.570 41.508 42.059 0.031 0.000 1.033 36 L HN 0.370 nan 8.230 nan 0.000 0.450 37 T N -0.978 113.521 114.554 -0.093 0.000 2.788 37 T HA 0.308 4.658 4.350 -0.000 0.000 0.280 37 T C 0.145 174.690 174.700 -0.257 0.000 0.984 37 T CA -0.178 61.846 62.100 -0.126 0.000 0.972 37 T CB 0.675 69.500 68.868 -0.072 0.000 1.039 37 T HN 0.090 nan 8.240 nan 0.000 0.530 38 T N 3.306 117.745 114.554 -0.192 0.000 2.809 38 T HA 0.358 4.708 4.350 -0.000 0.000 0.296 38 T C -1.092 173.540 174.700 -0.113 0.000 1.015 38 T CA -0.303 61.683 62.100 -0.190 0.000 0.954 38 T CB -0.085 68.734 68.868 -0.082 0.000 0.950 38 T HN 0.445 nan 8.240 nan 0.000 0.450 39 Y N 2.080 122.364 120.300 -0.027 0.000 2.865 39 Y HA 0.276 4.826 4.550 -0.000 0.000 0.338 39 Y C 1.690 177.577 175.900 -0.022 0.000 1.269 39 Y CA 1.154 59.236 58.100 -0.031 0.000 1.585 39 Y CB -0.438 37.987 38.460 -0.059 0.000 1.224 39 Y HN 1.020 nan 8.280 nan 0.000 0.554 40 G N 2.275 111.160 108.800 0.143 0.000 2.213 40 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.226 40 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.226 40 G C 0.730 175.642 174.900 0.020 0.000 0.992 40 G CA 0.059 45.201 45.100 0.069 0.000 0.632 40 G HN 0.502 nan 8.290 nan 0.000 0.511 41 E N 0.965 121.166 120.200 0.000 0.000 2.558 41 E HA 0.227 4.577 4.350 -0.000 0.000 0.205 41 E C 0.279 176.864 176.600 -0.026 0.000 1.006 41 E CA 0.010 56.407 56.400 -0.005 0.000 0.961 41 E CB 0.448 30.148 29.700 0.001 0.000 1.044 41 E HN 0.690 nan 8.360 nan 0.000 0.465 42 E N 0.806 120.945 120.200 -0.101 0.000 2.392 42 E HA 0.071 4.421 4.350 -0.000 0.000 0.264 42 E C 0.218 176.832 176.600 0.024 0.000 1.024 42 E CA -0.139 56.196 56.400 -0.108 0.000 0.903 42 E CB 0.892 30.332 29.700 -0.434 0.000 0.963 42 E HN -0.078 nan 8.360 nan 0.000 0.432 43 V N 0.083 120.044 119.914 0.078 0.000 2.509 43 V HA 0.537 4.657 4.120 -0.000 0.000 0.284 43 V C -0.011 176.191 176.094 0.180 0.000 1.047 43 V CA -0.597 61.775 62.300 0.119 0.000 0.952 43 V CB 1.146 33.029 31.823 0.100 0.000 0.988 43 V HN 0.527 nan 8.190 nan 0.000 0.469 44 K N 3.137 123.650 120.400 0.188 0.000 2.502 44 K HA 0.596 4.916 4.320 -0.000 0.000 0.257 44 K C -1.956 174.758 176.600 0.190 0.000 0.938 44 K CA -0.667 55.735 56.287 0.192 0.000 0.819 44 K CB 2.689 35.298 32.500 0.180 0.000 1.333 44 K HN 0.740 nan 8.250 nan 0.000 0.434 45 F N 1.162 121.136 119.950 0.040 0.000 2.480 45 F HA 0.747 5.274 4.527 -0.000 0.000 0.329 45 F C 0.044 175.850 175.800 0.009 0.000 1.091 45 F CA 0.275 58.289 58.000 0.023 0.000 0.972 45 F CB 1.931 40.943 39.000 0.019 0.000 1.150 45 F HN 0.657 nan 8.300 nan 0.000 0.467 46 G N 2.203 110.297 108.800 -1.177 0.000 2.368 46 G HA2 0.360 4.320 3.960 -0.000 0.000 0.302 46 G HA3 0.360 4.320 3.960 -0.000 0.000 0.302 46 G C -0.755 173.821 174.900 -0.541 0.000 1.329 46 G CA -0.495 44.106 45.100 -0.832 0.000 0.935 46 G HN 1.091 nan 8.290 nan 0.000 0.590 47 G N -0.670 107.929 108.800 -0.336 0.000 2.248 47 G HA2 0.537 4.497 3.960 -0.000 0.000 0.260 47 G HA3 0.537 4.497 3.960 -0.000 0.000 0.260 47 G C 1.468 176.279 174.900 -0.148 0.000 1.214 47 G CA 1.829 46.807 45.100 -0.204 0.000 0.979 47 G HN 2.465 nan 8.290 nan 0.000 0.454 48 G N 1.598 110.327 108.800 -0.117 0.000 2.160 48 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 48 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 48 G C 0.800 175.663 174.900 -0.061 0.000 1.008 48 G CA 0.765 45.822 45.100 -0.071 0.000 0.724 48 G HN 0.718 nan 8.290 nan 0.000 0.514 49 K N -0.732 119.615 120.400 -0.089 0.000 2.868 49 K HA 0.628 4.948 4.320 -0.000 0.000 0.304 49 K C 1.961 178.565 176.600 0.007 0.000 1.007 49 K CA 0.046 56.306 56.287 -0.045 0.000 1.123 49 K CB -0.408 32.045 32.500 -0.079 0.000 1.408 49 K HN 0.100 nan 8.250 nan 0.000 0.522 50 V N 0.723 120.668 119.914 0.052 0.000 2.379 50 V HA -0.018 4.102 4.120 -0.000 0.000 0.243 50 V C 1.382 177.526 176.094 0.084 0.000 1.035 50 V CA 0.929 63.272 62.300 0.072 0.000 1.035 50 V CB -0.286 31.594 31.823 0.095 0.000 0.673 50 V HN 0.436 nan 8.190 nan 0.000 0.457 51 I N 2.657 123.304 120.570 0.128 0.000 2.472 51 I HA 0.112 4.282 4.170 -0.000 0.000 0.305 51 I C 0.338 176.547 176.117 0.153 0.000 1.196 51 I CA 0.774 62.169 61.300 0.159 0.000 1.613 51 I CB -0.798 37.346 38.000 0.239 0.000 1.501 51 I HN 0.257 nan 8.210 nan 0.000 0.754 52 R N 2.616 123.171 120.500 0.092 0.000 2.698 52 R HA 0.247 4.587 4.340 -0.000 0.000 0.275 52 R C -0.859 175.471 176.300 0.050 0.000 1.001 52 R CA -1.196 54.947 56.100 0.071 0.000 0.896 52 R CB 1.782 32.108 30.300 0.044 0.000 1.218 52 R HN 0.253 nan 8.270 nan 0.000 0.462 53 D N 0.518 120.943 120.400 0.042 0.000 2.752 53 D HA -0.015 4.625 4.640 -0.000 0.000 0.225 53 D C 1.251 177.566 176.300 0.024 0.000 1.104 53 D CA 2.674 56.691 54.000 0.029 0.000 0.832 53 D CB 0.380 41.194 40.800 0.022 0.000 1.161 53 D HN 0.698 nan 8.370 nan 0.000 0.505 54 G N 2.677 111.490 108.800 0.022 0.000 2.284 54 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.261 54 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.261 54 G C 0.846 175.760 174.900 0.023 0.000 0.997 54 G CA 0.990 46.101 45.100 0.019 0.000 0.621 54 G HN 0.526 nan 8.290 nan 0.000 0.534 55 M N -0.744 118.873 119.600 0.028 0.000 2.094 55 M HA 0.450 4.929 4.480 -0.000 0.000 0.163 55 M C 2.496 178.818 176.300 0.037 0.000 1.495 55 M CA 1.078 56.398 55.300 0.032 0.000 1.481 55 M CB -0.317 32.303 32.600 0.034 0.000 0.856 55 M HN 0.126 nan 8.290 nan 0.000 0.650 56 G N -0.043 108.785 108.800 0.048 0.000 2.848 56 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.208 56 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.208 56 G C 0.342 175.271 174.900 0.048 0.000 1.152 56 G CA 0.078 45.210 45.100 0.053 0.000 0.789 56 G HN 0.444 nan 8.290 nan 0.000 0.531 57 Q N -0.057 119.769 119.800 0.043 0.000 2.337 57 Q HA 0.566 4.906 4.340 -0.000 0.000 0.266 57 Q C 0.216 176.229 176.000 0.022 0.000 1.023 57 Q CA -0.684 55.139 55.803 0.033 0.000 0.829 57 Q CB 1.739 30.500 28.738 0.039 0.000 1.306 57 Q HN 0.141 nan 8.270 nan 0.000 0.449 58 G N 1.106 109.914 108.800 0.013 0.000 2.532 58 G HA2 0.142 4.102 3.960 -0.000 0.000 0.291 58 G HA3 0.142 4.102 3.960 -0.000 0.000 0.291 58 G C -0.004 174.898 174.900 0.004 0.000 1.349 58 G CA -0.201 44.905 45.100 0.009 0.000 1.038 58 G HN 0.663 nan 8.290 nan 0.000 0.518 59 Q N -0.229 119.572 119.800 0.002 0.000 2.219 59 Q HA 0.104 4.444 4.340 -0.000 0.000 0.209 59 Q C 1.066 177.063 176.000 -0.005 0.000 0.854 59 Q CA -0.325 55.478 55.803 -0.000 0.000 0.960 59 Q CB 0.304 29.044 28.738 0.002 0.000 1.116 59 Q HN 0.661 nan 8.270 nan 0.000 0.500 60 M N -0.489 119.106 119.600 -0.008 0.000 2.232 60 M HA 0.242 4.722 4.480 -0.000 0.000 0.321 60 M C 0.040 176.329 176.300 -0.019 0.000 1.101 60 M CA 0.049 55.342 55.300 -0.012 0.000 1.181 60 M CB 0.206 32.798 32.600 -0.014 0.000 1.432 60 M HN -0.091 nan 8.290 nan 0.000 0.457 61 L N 1.905 123.116 121.223 -0.019 0.000 2.475 61 L HA 0.281 4.621 4.340 -0.000 0.000 0.253 61 L C 1.912 178.761 176.870 -0.036 0.000 1.198 61 L CA -0.164 54.662 54.840 -0.023 0.000 0.814 61 L CB 0.408 42.457 42.059 -0.017 0.000 1.134 61 L HN 1.019 nan 8.230 nan 0.000 0.478 62 A N 1.394 124.191 122.820 -0.039 0.000 1.917 62 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 62 A C 2.237 179.783 177.584 -0.064 0.000 1.182 62 A CA 2.100 54.105 52.037 -0.053 0.000 0.633 62 A CB -0.862 18.110 19.000 -0.046 0.000 0.819 62 A HN 0.902 nan 8.150 nan 0.000 0.448 63 A N -0.870 121.923 122.820 -0.045 0.000 2.125 63 A HA -0.106 4.213 4.320 -0.000 0.000 0.219 63 A C 1.337 178.889 177.584 -0.053 0.000 1.156 63 A CA 1.597 53.609 52.037 -0.041 0.000 0.671 63 A CB -0.278 18.712 19.000 -0.017 0.000 0.794 63 A HN 0.493 nan 8.150 nan 0.000 0.459 64 D N -1.009 119.358 120.400 -0.055 0.000 2.402 64 D HA 0.192 4.832 4.640 -0.000 0.000 0.216 64 D C 0.281 176.525 176.300 -0.093 0.000 1.128 64 D CA 0.592 54.561 54.000 -0.052 0.000 0.833 64 D CB 0.009 40.797 40.800 -0.020 0.000 0.971 64 D HN 0.616 nan 8.370 nan 0.000 0.503 65 C N -1.125 118.088 119.300 -0.145 0.000 3.171 65 C HA 0.773 5.233 4.460 -0.000 0.000 0.308 65 C C 0.346 175.169 174.990 -0.277 0.000 1.334 65 C CA -1.169 57.741 59.018 -0.180 0.000 1.473 65 C CB 1.107 28.785 27.740 -0.103 0.000 1.866 65 C HN 0.000 nan 8.230 nan 0.000 0.465 66 V N -0.130 119.607 119.914 -0.296 0.000 3.083 66 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 66 V C 0.492 176.490 176.094 -0.160 0.000 1.077 66 V CA 0.391 62.510 62.300 -0.301 0.000 1.073 66 V CB 0.658 32.337 31.823 -0.241 0.000 1.081 66 V HN 0.916 nan 8.190 nan 0.000 0.474 67 D N 0.445 120.772 120.400 -0.122 0.000 2.213 67 D HA 0.168 4.808 4.640 -0.000 0.000 0.205 67 D C 0.202 176.463 176.300 -0.066 0.000 0.961 67 D CA 1.166 55.117 54.000 -0.081 0.000 0.853 67 D CB 0.633 41.399 40.800 -0.057 0.000 0.967 67 D HN 0.477 nan 8.370 nan 0.000 0.496 68 L N 0.279 121.473 121.223 -0.047 0.000 2.422 68 L HA 0.494 4.834 4.340 -0.000 0.000 0.264 68 L C -1.607 175.257 176.870 -0.009 0.000 0.984 68 L CA -0.854 53.967 54.840 -0.032 0.000 0.819 68 L CB 2.576 44.628 42.059 -0.012 0.000 1.330 68 L HN -0.281 nan 8.230 nan 0.000 0.410 69 V N 5.817 125.724 119.914 -0.010 0.000 2.638 69 V HA 0.599 4.719 4.120 -0.000 0.000 0.306 69 V C -1.318 174.794 176.094 0.029 0.000 1.052 69 V CA -0.458 61.854 62.300 0.021 0.000 0.885 69 V CB 1.976 33.811 31.823 0.020 0.000 0.999 69 V HN 0.717 nan 8.190 nan 0.000 0.424 70 L N 6.687 127.944 121.223 0.057 0.000 2.272 70 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 70 L C 0.699 177.619 176.870 0.083 0.000 1.045 70 L CA 0.049 54.928 54.840 0.065 0.000 0.842 70 L CB 1.571 43.677 42.059 0.078 0.000 1.224 70 L HN 0.841 nan 8.230 nan 0.000 0.430 71 T N -0.364 114.240 114.554 0.084 0.000 2.869 71 T HA 0.225 4.575 4.350 -0.000 0.000 0.295 71 T C 0.642 175.414 174.700 0.120 0.000 0.987 71 T CA -0.672 61.490 62.100 0.104 0.000 1.109 71 T CB 0.441 69.379 68.868 0.116 0.000 0.932 71 T HN 0.606 nan 8.240 nan 0.000 0.518 72 N N 0.097 118.876 118.700 0.131 0.000 2.714 72 N HA -0.160 4.579 4.740 -0.000 0.000 0.252 72 N C 0.010 175.602 175.510 0.136 0.000 1.014 72 N CA 0.847 53.986 53.050 0.149 0.000 0.735 72 N CB -1.652 36.950 38.487 0.192 0.000 0.924 72 N HN 1.113 nan 8.380 nan 0.000 0.540 73 A N 0.110 123.006 122.820 0.126 0.000 2.316 73 A HA 0.578 4.898 4.320 -0.000 0.000 0.284 73 A C 0.416 178.071 177.584 0.118 0.000 1.115 73 A CA -0.541 51.570 52.037 0.123 0.000 0.812 73 A CB 0.829 19.904 19.000 0.124 0.000 1.064 73 A HN 0.310 nan 8.150 nan 0.000 0.489 74 L N 3.837 125.125 121.223 0.108 0.000 2.287 74 L HA 0.464 4.804 4.340 -0.000 0.000 0.280 74 L C -0.558 176.349 176.870 0.062 0.000 1.055 74 L CA -0.145 54.743 54.840 0.079 0.000 0.863 74 L CB -0.079 42.016 42.059 0.060 0.000 1.245 74 L HN 0.557 nan 8.230 nan 0.000 0.432 75 I N 5.195 125.790 120.570 0.042 0.000 2.496 75 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 75 I C -0.367 175.676 176.117 -0.123 0.000 1.080 75 I CA -0.389 60.908 61.300 -0.006 0.000 1.404 75 I CB 1.105 39.103 38.000 -0.002 0.000 1.403 75 I HN 0.232 nan 8.210 nan 0.000 0.539 76 V N 5.766 125.620 119.914 -0.101 0.000 2.380 76 V HA 0.398 4.518 4.120 -0.000 0.000 0.286 76 V C -0.600 175.392 176.094 -0.170 0.000 1.015 76 V CA -0.335 61.877 62.300 -0.147 0.000 0.834 76 V CB 1.418 33.192 31.823 -0.082 0.000 1.009 76 V HN 0.683 nan 8.190 nan 0.000 0.428 77 D N 0.824 120.971 120.400 -0.422 0.000 2.579 77 D HA 0.322 4.962 4.640 -0.000 0.000 0.257 77 D C 0.885 176.924 176.300 -0.435 0.000 1.176 77 D CA -0.448 53.266 54.000 -0.477 0.000 0.914 77 D CB 1.590 41.861 40.800 -0.882 0.000 1.431 77 D HN 0.678 nan 8.370 nan 0.000 0.454 78 H N -0.099 118.883 119.070 -0.148 0.000 2.489 78 H HA -0.057 4.499 4.556 -0.000 0.000 0.295 78 H C 1.400 176.837 175.328 0.181 0.000 1.082 78 H CA 1.733 57.819 56.048 0.063 0.000 1.295 78 H CB -0.313 29.508 29.762 0.099 0.000 1.380 78 H HN 0.509 nan 8.280 nan 0.000 0.548 79 W N 0.317 121.447 121.300 -0.283 0.000 3.077 79 W HA 0.587 5.247 4.660 -0.000 0.000 0.266 79 W C -0.143 176.390 176.519 0.024 0.000 1.300 79 W CA 0.149 57.449 57.345 -0.075 0.000 1.586 79 W CB 0.207 29.533 29.460 -0.224 0.000 1.103 79 W HN 0.385 nan 8.180 nan 0.000 0.652 80 G N 0.930 109.504 108.800 -0.377 0.000 2.338 80 G HA2 0.409 4.369 3.960 -0.000 0.000 0.295 80 G HA3 0.409 4.369 3.960 -0.000 0.000 0.295 80 G C -1.984 172.668 174.900 -0.414 0.000 1.461 80 G CA -1.034 43.934 45.100 -0.220 0.000 0.817 80 G HN 0.051 nan 8.290 nan 0.000 0.556 81 I N 1.723 122.189 120.570 -0.172 0.000 2.595 81 I HA 0.417 4.587 4.170 -0.000 0.000 0.275 81 I C 0.215 176.302 176.117 -0.051 0.000 1.092 81 I CA -0.873 60.342 61.300 -0.142 0.000 1.145 81 I CB 1.170 39.117 38.000 -0.088 0.000 1.276 81 I HN 0.539 nan 8.210 nan 0.000 0.497 82 V N 2.032 121.921 119.914 -0.041 0.000 3.126 82 V HA 0.675 4.795 4.120 -0.000 0.000 0.314 82 V C -0.653 175.486 176.094 0.075 0.000 1.138 82 V CA -1.019 61.315 62.300 0.057 0.000 1.034 82 V CB 2.292 34.202 31.823 0.145 0.000 1.075 82 V HN 0.500 nan 8.190 nan 0.000 0.442 83 K N 1.410 121.870 120.400 0.100 0.000 2.213 83 K HA 0.906 5.226 4.320 -0.000 0.000 0.270 83 K C -0.516 176.154 176.600 0.117 0.000 1.002 83 K CA 0.605 56.960 56.287 0.114 0.000 0.868 83 K CB 1.039 33.619 32.500 0.133 0.000 1.093 83 K HN 1.605 nan 8.250 nan 0.000 0.454 84 A N 3.083 125.976 122.820 0.123 0.000 2.540 84 A HA 0.428 4.748 4.320 -0.000 0.000 0.291 84 A C -1.751 175.903 177.584 0.117 0.000 1.083 84 A CA -0.946 51.161 52.037 0.116 0.000 0.650 84 A CB 0.800 19.879 19.000 0.133 0.000 1.292 84 A HN 0.660 nan 8.150 nan 0.000 0.435 85 D N 0.488 120.952 120.400 0.106 0.000 2.225 85 D HA 0.599 5.239 4.640 -0.000 0.000 0.249 85 D C -0.580 175.790 176.300 0.117 0.000 1.052 85 D CA 0.333 54.396 54.000 0.105 0.000 0.909 85 D CB 1.422 42.277 40.800 0.092 0.000 1.186 85 D HN 0.431 nan 8.370 nan 0.000 0.431 86 I N 0.786 121.427 120.570 0.118 0.000 2.406 86 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 86 I C 0.715 176.910 176.117 0.129 0.000 0.999 86 I CA -0.780 60.599 61.300 0.131 0.000 1.124 86 I CB 2.079 40.160 38.000 0.134 0.000 1.289 86 I HN 0.197 nan 8.210 nan 0.000 0.441 87 G N 5.345 114.247 108.800 0.170 0.000 2.372 87 G HA2 0.616 4.576 3.960 -0.000 0.000 0.323 87 G HA3 0.616 4.576 3.960 -0.000 0.000 0.323 87 G C -0.993 174.030 174.900 0.206 0.000 1.152 87 G CA -0.348 44.866 45.100 0.191 0.000 0.906 87 G HN 0.339 nan 8.290 nan 0.000 0.460 88 V N 2.091 122.076 119.914 0.119 0.000 2.487 88 V HA 0.614 4.734 4.120 -0.000 0.000 0.298 88 V C -0.108 176.013 176.094 0.046 0.000 1.028 88 V CA -0.801 61.565 62.300 0.110 0.000 0.860 88 V CB 1.727 33.597 31.823 0.078 0.000 0.991 88 V HN 0.816 nan 8.190 nan 0.000 0.427 89 K N 3.064 123.511 120.400 0.079 0.000 2.513 89 K HA 0.424 4.744 4.320 -0.000 0.000 0.251 89 K C -0.670 175.969 176.600 0.066 0.000 0.939 89 K CA -0.487 55.804 56.287 0.007 0.000 0.793 89 K CB 1.480 33.912 32.500 -0.114 0.000 1.241 89 K HN 0.668 nan 8.250 nan 0.000 0.431 90 D N 2.970 123.397 120.400 0.045 0.000 2.870 90 D HA -0.184 4.456 4.640 -0.000 0.000 0.228 90 D C 0.597 176.954 176.300 0.096 0.000 1.147 90 D CA 1.814 55.859 54.000 0.075 0.000 0.757 90 D CB -1.163 39.684 40.800 0.079 0.000 1.091 90 D HN 1.105 nan 8.370 nan 0.000 0.429 91 G N -0.473 108.381 108.800 0.089 0.000 2.184 91 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.264 91 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.264 91 G C 0.350 175.303 174.900 0.088 0.000 0.975 91 G CA 0.767 45.923 45.100 0.093 0.000 0.642 91 G HN 0.537 nan 8.290 nan 0.000 0.536 92 R N -0.828 119.731 120.500 0.099 0.000 2.854 92 R HA 0.630 4.970 4.340 -0.000 0.000 0.271 92 R C 0.146 176.526 176.300 0.135 0.000 0.996 92 R CA -1.192 54.972 56.100 0.107 0.000 0.961 92 R CB 1.387 31.749 30.300 0.102 0.000 1.182 92 R HN 0.168 nan 8.270 nan 0.000 0.479 93 I N 2.634 123.280 120.570 0.126 0.000 2.581 93 I HA -0.086 4.084 4.170 -0.000 0.000 0.285 93 I C 1.010 177.220 176.117 0.155 0.000 1.129 93 I CA 0.327 61.711 61.300 0.139 0.000 1.397 93 I CB 0.165 38.234 38.000 0.115 0.000 1.399 93 I HN 0.611 nan 8.210 nan 0.000 0.537 94 F N 6.961 126.934 119.950 0.039 0.000 2.179 94 F HA 0.368 4.895 4.527 -0.000 0.000 0.292 94 F C 1.045 176.858 175.800 0.021 0.000 1.089 94 F CA 0.793 58.810 58.000 0.028 0.000 1.295 94 F CB 0.300 39.315 39.000 0.026 0.000 1.041 94 F HN 0.476 nan 8.300 nan 0.000 0.487 95 A N -0.354 122.492 122.820 0.043 0.000 2.586 95 A HA 0.594 4.914 4.320 -0.000 0.000 0.291 95 A C -1.642 175.976 177.584 0.058 0.000 1.062 95 A CA -0.593 51.400 52.037 -0.073 0.000 0.666 95 A CB 0.447 19.361 19.000 -0.144 0.000 1.281 95 A HN 0.093 nan 8.150 nan 0.000 0.421 96 I N 1.419 122.001 120.570 0.020 0.000 2.448 96 I HA 0.624 4.794 4.170 -0.000 0.000 0.281 96 I C 0.653 176.801 176.117 0.051 0.000 1.027 96 I CA 0.262 61.605 61.300 0.071 0.000 1.111 96 I CB 1.569 39.617 38.000 0.081 0.000 1.236 96 I HN 1.077 nan 8.210 nan 0.000 0.452 97 G N 5.307 114.151 108.800 0.073 0.000 2.704 97 G HA2 0.238 4.198 3.960 -0.000 0.000 0.118 97 G HA3 0.238 4.198 3.960 -0.000 0.000 0.118 97 G C -1.488 173.447 174.900 0.058 0.000 1.197 97 G CA -0.367 44.765 45.100 0.053 0.000 1.152 97 G HN 0.263 nan 8.290 nan 0.000 0.571 98 K N 1.151 121.580 120.400 0.048 0.000 2.394 98 K HA 0.704 5.024 4.320 -0.000 0.000 0.260 98 K C -0.326 176.307 176.600 0.054 0.000 0.967 98 K CA -0.305 56.006 56.287 0.041 0.000 0.855 98 K CB 1.148 33.658 32.500 0.016 0.000 1.101 98 K HN 0.732 nan 8.250 nan 0.000 0.433 99 A N 2.499 125.355 122.820 0.060 0.000 2.286 99 A HA 0.842 5.162 4.320 -0.000 0.000 0.286 99 A C 0.354 177.968 177.584 0.050 0.000 1.097 99 A CA 0.408 52.483 52.037 0.062 0.000 0.821 99 A CB 0.851 19.891 19.000 0.066 0.000 1.076 99 A HN 0.900 nan 8.150 nan 0.000 0.490 100 G N 0.159 108.986 108.800 0.045 0.000 2.356 100 G HA2 0.279 4.239 3.960 -0.000 0.000 0.266 100 G HA3 0.279 4.239 3.960 -0.000 0.000 0.266 100 G C -1.523 173.396 174.900 0.033 0.000 1.312 100 G CA -0.285 44.840 45.100 0.040 0.000 0.922 100 G HN 1.036 nan 8.290 nan 0.000 0.480 101 N N 0.965 119.683 118.700 0.030 0.000 2.479 101 N HA 0.590 5.330 4.740 -0.000 0.000 0.261 101 N C -1.685 173.839 175.510 0.023 0.000 0.979 101 N CA -2.299 50.766 53.050 0.025 0.000 0.930 101 N CB 2.378 40.880 38.487 0.025 0.000 1.172 101 N HN 0.014 nan 8.380 nan 0.000 0.499 102 P HA -0.054 nan 4.420 nan 0.000 0.223 102 P C 0.270 177.581 177.300 0.018 0.000 1.144 102 P CA 0.875 63.988 63.100 0.021 0.000 0.783 102 P CB 0.451 32.165 31.700 0.023 0.000 0.771 103 D N -0.765 119.646 120.400 0.017 0.000 2.144 103 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 103 D C 1.687 177.996 176.300 0.016 0.000 0.978 103 D CA 1.223 55.233 54.000 0.015 0.000 0.833 103 D CB -0.145 40.663 40.800 0.014 0.000 0.961 103 D HN 0.354 nan 8.370 nan 0.000 0.470 104 I N -3.589 116.992 120.570 0.018 0.000 4.526 104 I HA 0.236 4.406 4.170 -0.000 0.000 0.330 104 I C 0.044 176.173 176.117 0.019 0.000 1.323 104 I CA -0.399 60.911 61.300 0.018 0.000 1.218 104 I CB 0.383 38.395 38.000 0.020 0.000 1.233 104 I HN -0.318 nan 8.210 nan 0.000 0.430 105 Q N 3.508 123.320 119.800 0.020 0.000 2.266 105 Q HA 0.548 4.888 4.340 -0.000 0.000 0.261 105 Q C -2.525 173.484 176.000 0.015 0.000 0.985 105 Q CA -2.027 53.787 55.803 0.019 0.000 0.873 105 Q CB 1.942 30.693 28.738 0.022 0.000 1.306 105 Q HN 0.108 nan 8.270 nan 0.000 0.447 106 P HA 0.151 nan 4.420 nan 0.000 0.284 106 P C -1.032 176.271 177.300 0.004 0.000 1.258 106 P CA -0.258 62.846 63.100 0.007 0.000 0.824 106 P CB 0.651 32.353 31.700 0.003 0.000 1.038 107 N N -1.693 117.009 118.700 0.004 0.000 2.708 107 N HA -0.134 4.606 4.740 -0.000 0.000 0.249 107 N C -0.350 175.167 175.510 0.012 0.000 1.097 107 N CA 0.219 53.271 53.050 0.002 0.000 0.710 107 N CB -1.760 36.721 38.487 -0.011 0.000 1.032 107 N HN 0.161 nan 8.380 nan 0.000 0.551 108 V N 0.875 120.801 119.914 0.021 0.000 2.470 108 V HA 0.126 4.246 4.120 -0.000 0.000 0.276 108 V C 1.708 177.830 176.094 0.047 0.000 1.040 108 V CA 1.039 63.360 62.300 0.034 0.000 1.008 108 V CB 1.134 32.978 31.823 0.035 0.000 0.990 108 V HN 0.517 nan 8.190 nan 0.000 0.477 109 T N 1.632 116.222 114.554 0.061 0.000 2.971 109 T HA 0.374 4.724 4.350 -0.000 0.000 0.252 109 T C 0.337 175.132 174.700 0.158 0.000 1.022 109 T CA 0.177 62.326 62.100 0.082 0.000 0.980 109 T CB 0.132 69.028 68.868 0.046 0.000 1.044 109 T HN 0.345 nan 8.240 nan 0.000 0.501 110 I N 4.071 124.727 120.570 0.143 0.000 2.502 110 I HA 0.363 4.533 4.170 -0.000 0.000 0.276 110 I C -2.656 173.513 176.117 0.086 0.000 1.057 110 I CA -2.728 58.679 61.300 0.178 0.000 1.163 110 I CB 1.887 39.986 38.000 0.164 0.000 1.288 110 I HN -0.033 nan 8.210 nan 0.000 0.479 111 P HA 0.224 nan 4.420 nan 0.000 0.276 111 P C -0.534 176.752 177.300 -0.023 0.000 1.235 111 P CA 0.150 63.257 63.100 0.010 0.000 0.772 111 P CB 1.311 33.012 31.700 0.001 0.000 0.871 112 I N 2.647 123.212 120.570 -0.007 0.000 2.354 112 I HA 0.535 4.705 4.170 -0.000 0.000 0.292 112 I C 1.016 177.124 176.117 -0.015 0.000 0.989 112 I CA -0.144 61.147 61.300 -0.015 0.000 1.188 112 I CB 1.869 39.873 38.000 0.008 0.000 1.342 112 I HN 0.437 nan 8.210 nan 0.000 0.457 113 G N 2.909 111.691 108.800 -0.030 0.000 3.176 113 G HA2 0.544 4.504 3.960 -0.000 0.000 0.272 113 G HA3 0.544 4.504 3.960 -0.000 0.000 0.272 113 G C 0.545 175.429 174.900 -0.026 0.000 1.349 113 G CA 0.043 45.128 45.100 -0.024 0.000 0.953 113 G HN 0.601 nan 8.290 nan 0.000 0.559 114 A N -0.792 122.014 122.820 -0.023 0.000 2.024 114 A HA 0.245 4.565 4.320 -0.000 0.000 0.220 114 A C 2.302 179.862 177.584 -0.039 0.000 1.164 114 A CA 2.517 54.540 52.037 -0.024 0.000 0.643 114 A CB -0.585 18.403 19.000 -0.019 0.000 0.806 114 A HN 1.520 nan 8.150 nan 0.000 0.451 115 A N -0.747 122.044 122.820 -0.047 0.000 2.302 115 A HA 0.356 4.676 4.320 -0.000 0.000 0.219 115 A C 0.683 178.225 177.584 -0.070 0.000 1.243 115 A CA 0.534 52.535 52.037 -0.059 0.000 0.856 115 A CB -0.482 18.483 19.000 -0.060 0.000 0.893 115 A HN 0.267 nan 8.150 nan 0.000 0.491 116 T N 0.856 115.369 114.554 -0.070 0.000 2.749 116 T HA 0.426 4.776 4.350 -0.000 0.000 0.287 116 T C -0.298 174.341 174.700 -0.101 0.000 0.970 116 T CA -0.363 61.690 62.100 -0.079 0.000 0.980 116 T CB 1.518 70.345 68.868 -0.068 0.000 0.924 116 T HN 0.446 nan 8.240 nan 0.000 0.456 117 E N 2.415 122.550 120.200 -0.108 0.000 2.318 117 E HA 0.518 4.868 4.350 -0.000 0.000 0.265 117 E C -1.150 175.355 176.600 -0.157 0.000 1.069 117 E CA -0.615 55.698 56.400 -0.145 0.000 0.893 117 E CB 0.864 30.494 29.700 -0.118 0.000 1.076 117 E HN 0.328 nan 8.360 nan 0.000 0.414 118 V N 4.462 124.232 119.914 -0.240 0.000 2.588 118 V HA 0.451 4.571 4.120 -0.000 0.000 0.304 118 V C -0.294 175.702 176.094 -0.163 0.000 1.042 118 V CA -0.668 61.502 62.300 -0.217 0.000 0.877 118 V CB 1.597 33.209 31.823 -0.350 0.000 0.996 118 V HN 0.658 nan 8.190 nan 0.000 0.425 119 I N 3.470 124.001 120.570 -0.066 0.000 2.418 119 I HA 0.599 4.769 4.170 -0.000 0.000 0.287 119 I C 0.384 176.515 176.117 0.023 0.000 1.008 119 I CA -0.644 60.643 61.300 -0.021 0.000 1.104 119 I CB 1.875 39.872 38.000 -0.004 0.000 1.264 119 I HN 0.718 nan 8.210 nan 0.000 0.438 120 A N 5.115 127.963 122.820 0.046 0.000 2.376 120 A HA 0.598 4.918 4.320 -0.000 0.000 0.298 120 A C 0.752 178.378 177.584 0.070 0.000 1.271 120 A CA -0.113 51.971 52.037 0.078 0.000 0.926 120 A CB 0.349 19.409 19.000 0.101 0.000 1.141 120 A HN 0.883 nan 8.150 nan 0.000 0.539 121 A N 2.901 125.770 122.820 0.082 0.000 2.430 121 A HA 0.269 4.589 4.320 -0.000 0.000 0.243 121 A C 0.662 178.305 177.584 0.097 0.000 1.254 121 A CA -0.258 51.832 52.037 0.088 0.000 0.914 121 A CB -0.116 18.941 19.000 0.096 0.000 0.998 121 A HN 0.814 nan 8.150 nan 0.000 0.515 122 E N 0.154 120.410 120.200 0.092 0.000 2.415 122 E HA 0.300 4.650 4.350 -0.000 0.000 0.260 122 E C 0.818 177.459 176.600 0.069 0.000 1.016 122 E CA 0.531 56.985 56.400 0.090 0.000 0.924 122 E CB 0.097 29.839 29.700 0.070 0.000 0.961 122 E HN 0.903 nan 8.360 nan 0.000 0.459 123 G N 2.889 111.738 108.800 0.081 0.000 2.176 123 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 123 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 123 G C -0.014 174.940 174.900 0.090 0.000 0.979 123 G CA 0.216 45.359 45.100 0.072 0.000 0.641 123 G HN 0.474 nan 8.290 nan 0.000 0.530 124 K N -0.188 120.277 120.400 0.108 0.000 2.295 124 K HA 0.749 5.069 4.320 -0.000 0.000 0.239 124 K C 0.007 176.701 176.600 0.157 0.000 0.991 124 K CA -0.883 55.490 56.287 0.144 0.000 0.845 124 K CB 1.978 34.563 32.500 0.142 0.000 1.197 124 K HN 0.200 nan 8.250 nan 0.000 0.441 125 I N 1.464 122.171 120.570 0.229 0.000 2.377 125 I HA 0.246 4.416 4.170 -0.000 0.000 0.293 125 I C -0.436 175.903 176.117 0.370 0.000 0.987 125 I CA -1.079 60.365 61.300 0.239 0.000 1.185 125 I CB 1.772 39.891 38.000 0.200 0.000 1.341 125 I HN 0.001 nan 8.210 nan 0.000 0.455 126 V N 4.959 125.042 119.914 0.281 0.000 2.495 126 V HA 0.573 4.693 4.120 -0.000 0.000 0.298 126 V C 0.146 176.424 176.094 0.307 0.000 1.031 126 V CA -0.352 62.117 62.300 0.281 0.000 0.871 126 V CB 1.891 33.822 31.823 0.181 0.000 0.988 126 V HN 0.912 nan 8.190 nan 0.000 0.432 127 T N 1.634 116.418 114.554 0.383 0.000 2.887 127 T HA 0.871 5.221 4.350 -0.000 0.000 0.292 127 T C -0.128 174.750 174.700 0.296 0.000 1.087 127 T CA -0.406 61.916 62.100 0.369 0.000 1.009 127 T CB 1.949 71.157 68.868 0.567 0.000 1.203 127 T HN 0.965 nan 8.240 nan 0.000 0.518 128 A N 0.301 123.279 122.820 0.264 0.000 2.332 128 A HA 0.708 5.027 4.320 -0.000 0.000 0.258 128 A C 0.932 178.672 177.584 0.261 0.000 1.087 128 A CA -0.171 52.004 52.037 0.230 0.000 0.802 128 A CB -0.564 18.561 19.000 0.209 0.000 1.042 128 A HN 1.361 nan 8.150 nan 0.000 0.489 129 G N -0.118 108.811 108.800 0.214 0.000 2.442 129 G HA2 0.477 4.437 3.960 -0.000 0.000 0.249 129 G HA3 0.477 4.437 3.960 -0.000 0.000 0.249 129 G C 0.540 175.598 174.900 0.262 0.000 1.263 129 G CA 0.207 45.438 45.100 0.217 0.000 0.846 129 G HN 1.128 nan 8.290 nan 0.000 0.555 130 G N -0.495 108.493 108.800 0.314 0.000 2.636 130 G HA2 0.456 4.416 3.960 -0.000 0.000 0.246 130 G HA3 0.456 4.416 3.960 -0.000 0.000 0.246 130 G C -0.327 174.720 174.900 0.245 0.000 1.216 130 G CA -0.515 44.810 45.100 0.375 0.000 0.854 130 G HN 0.646 nan 8.290 nan 0.000 0.572 131 I N 0.776 121.488 120.570 0.236 0.000 2.497 131 I HA 0.174 4.344 4.170 -0.000 0.000 0.284 131 I C -1.305 174.900 176.117 0.146 0.000 1.060 131 I CA -0.701 60.697 61.300 0.164 0.000 1.071 131 I CB 2.159 40.239 38.000 0.133 0.000 1.216 131 I HN 0.299 nan 8.210 nan 0.000 0.442 132 D N 4.531 124.995 120.400 0.107 0.000 2.329 132 D HA 0.217 4.857 4.640 -0.000 0.000 0.232 132 D C 0.790 177.129 176.300 0.065 0.000 1.088 132 D CA -0.197 53.850 54.000 0.079 0.000 0.835 132 D CB 1.536 42.350 40.800 0.025 0.000 1.078 132 D HN 0.600 nan 8.370 nan 0.000 0.495 133 T N 0.394 115.019 114.554 0.118 0.000 3.223 133 T HA 0.141 4.491 4.350 -0.000 0.000 0.259 133 T C 0.489 175.286 174.700 0.161 0.000 1.015 133 T CA -0.208 61.958 62.100 0.110 0.000 0.908 133 T CB -0.507 68.501 68.868 0.234 0.000 1.054 133 T HN 0.514 nan 8.240 nan 0.000 0.567 134 H N 0.506 119.530 119.070 -0.076 0.000 2.597 134 H HA 0.417 4.973 4.556 -0.000 0.000 0.225 134 H C -1.005 174.173 175.328 -0.250 0.000 1.422 134 H CA -0.873 55.004 56.048 -0.285 0.000 1.335 134 H CB 0.018 29.460 29.762 -0.532 0.000 1.783 134 H HN 0.197 nan 8.280 nan 0.000 0.513 135 I N 2.299 122.796 120.570 -0.120 0.000 2.359 135 I HA 0.167 4.337 4.170 -0.000 0.000 0.294 135 I C 0.256 176.143 176.117 -0.384 0.000 0.987 135 I CA -0.315 60.782 61.300 -0.337 0.000 1.225 135 I CB 1.199 38.775 38.000 -0.707 0.000 1.366 135 I HN 0.559 nan 8.210 nan 0.000 0.466 136 H N 5.291 124.168 119.070 -0.321 0.000 2.541 136 H HA 0.140 4.696 4.556 -0.000 0.000 0.316 136 H C -0.821 174.392 175.328 -0.190 0.000 1.043 136 H CA -0.366 55.587 56.048 -0.158 0.000 1.232 136 H CB 0.810 30.540 29.762 -0.054 0.000 1.406 136 H HN 0.564 nan 8.280 nan 0.000 0.469 137 W N 5.251 126.627 121.300 0.127 0.000 1.564 137 W HA 0.149 4.809 4.660 -0.000 0.000 0.480 137 W C 1.003 177.566 176.519 0.073 0.000 0.699 137 W CA -0.292 57.103 57.345 0.083 0.000 1.985 137 W CB -0.280 29.211 29.460 0.052 0.000 1.738 137 W HN 0.636 nan 8.180 nan 0.000 0.218 138 I N 1.235 121.960 120.570 0.258 0.000 2.500 138 I HA -0.082 4.088 4.170 -0.000 0.000 0.252 138 I C 1.049 177.271 176.117 0.174 0.000 1.142 138 I CA 0.641 62.052 61.300 0.186 0.000 1.451 138 I CB -0.117 37.983 38.000 0.166 0.000 1.093 138 I HN 0.239 nan 8.210 nan 0.000 0.430 139 C N -2.384 117.042 119.300 0.209 0.000 3.171 139 C HA 0.366 4.826 4.460 -0.000 0.000 0.336 139 C C -1.963 173.167 174.990 0.233 0.000 1.198 139 C CA -1.340 57.782 59.018 0.173 0.000 1.319 139 C CB 1.227 29.036 27.740 0.115 0.000 1.682 139 C HN -0.055 nan 8.230 nan 0.000 0.497 140 P HA -0.068 nan 4.420 nan 0.000 0.223 140 P C 1.037 178.431 177.300 0.157 0.000 1.151 140 P CA 1.507 64.697 63.100 0.149 0.000 0.787 140 P CB 0.234 31.965 31.700 0.053 0.000 0.788 141 Q N 0.089 119.962 119.800 0.121 0.000 2.364 141 Q HA -0.114 4.226 4.340 -0.000 0.000 0.209 141 Q C 2.356 178.418 176.000 0.103 0.000 0.977 141 Q CA 1.209 57.067 55.803 0.092 0.000 0.885 141 Q CB -0.812 27.962 28.738 0.060 0.000 0.941 141 Q HN 0.440 nan 8.270 nan 0.000 0.464 142 Q N -0.515 119.373 119.800 0.146 0.000 2.170 142 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 142 Q C 1.998 178.080 176.000 0.136 0.000 0.976 142 Q CA 1.192 57.063 55.803 0.113 0.000 0.858 142 Q CB -0.191 28.599 28.738 0.087 0.000 0.907 142 Q HN 0.493 nan 8.270 nan 0.000 0.433 143 A N 1.194 124.160 122.820 0.244 0.000 1.908 143 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 143 A C 1.898 179.553 177.584 0.118 0.000 1.181 143 A CA 1.766 53.940 52.037 0.227 0.000 0.627 143 A CB -0.530 18.620 19.000 0.251 0.000 0.818 143 A HN 0.463 nan 8.150 nan 0.000 0.445 144 E N -0.596 119.657 120.200 0.088 0.000 2.072 144 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 144 E C 1.960 178.572 176.600 0.020 0.000 0.985 144 E CA 1.369 57.799 56.400 0.050 0.000 0.801 144 E CB -0.138 29.590 29.700 0.048 0.000 0.750 144 E HN 0.566 nan 8.360 nan 0.000 0.452 145 E N 0.371 120.583 120.200 0.019 0.000 2.058 145 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 145 E C 1.774 178.359 176.600 -0.024 0.000 0.997 145 E CA 1.635 58.028 56.400 -0.012 0.000 0.801 145 E CB -0.334 29.361 29.700 -0.007 0.000 0.746 145 E HN 0.374 nan 8.360 nan 0.000 0.450 146 A N 0.098 122.918 122.820 0.001 0.000 1.898 146 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 146 A C 2.176 179.764 177.584 0.007 0.000 1.181 146 A CA 1.388 53.427 52.037 0.002 0.000 0.620 146 A CB -0.730 18.283 19.000 0.021 0.000 0.819 146 A HN 0.359 nan 8.150 nan 0.000 0.442 147 L N -0.076 121.158 121.223 0.018 0.000 2.046 147 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 147 L C 2.366 179.209 176.870 -0.045 0.000 1.077 147 L CA 1.754 56.601 54.840 0.012 0.000 0.747 147 L CB -0.436 41.642 42.059 0.032 0.000 0.896 147 L HN 0.151 nan 8.230 nan 0.000 0.432 148 V N -0.389 119.466 119.914 -0.099 0.000 2.490 148 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 148 V C 2.667 178.611 176.094 -0.249 0.000 1.061 148 V CA 1.692 63.831 62.300 -0.268 0.000 1.064 148 V CB -0.864 30.707 31.823 -0.419 0.000 0.670 148 V HN 0.765 nan 8.190 nan 0.000 0.461 149 S N -0.272 115.361 115.700 -0.111 0.000 2.489 149 S HA 0.193 4.663 4.470 -0.000 0.000 0.228 149 S C 1.564 176.208 174.600 0.074 0.000 0.995 149 S CA 0.956 59.151 58.200 -0.010 0.000 0.934 149 S CB 0.541 63.742 63.200 0.002 0.000 0.771 149 S HN 1.186 nan 8.310 nan 0.000 0.522 150 G N -0.258 108.547 108.800 0.009 0.000 2.148 150 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.157 150 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.157 150 G C -0.237 174.736 174.900 0.122 0.000 1.012 150 G CA -0.208 44.922 45.100 0.049 0.000 0.677 150 G HN 0.586 nan 8.290 nan 0.000 0.506 151 V N 2.066 122.032 119.914 0.086 0.000 2.370 151 V HA 0.562 4.682 4.120 -0.000 0.000 0.279 151 V C 1.411 177.570 176.094 0.108 0.000 1.029 151 V CA 0.622 62.989 62.300 0.112 0.000 0.870 151 V CB 1.358 33.228 31.823 0.078 0.000 0.984 151 V HN 0.589 nan 8.190 nan 0.000 0.451 152 T N -0.178 114.456 114.554 0.133 0.000 3.069 152 T HA 0.158 4.508 4.350 -0.000 0.000 0.252 152 T C 0.595 175.389 174.700 0.158 0.000 1.053 152 T CA -0.036 62.141 62.100 0.129 0.000 0.964 152 T CB 0.199 69.140 68.868 0.121 0.000 1.005 152 T HN 0.533 nan 8.240 nan 0.000 0.532 153 T N 2.177 116.836 114.554 0.175 0.000 2.921 153 T HA 0.663 5.013 4.350 -0.000 0.000 0.297 153 T C -1.090 173.724 174.700 0.189 0.000 1.013 153 T CA -0.581 61.650 62.100 0.217 0.000 0.990 153 T CB 1.822 70.833 68.868 0.238 0.000 1.023 153 T HN 0.187 nan 8.240 nan 0.000 0.447 154 M N 3.106 122.846 119.600 0.233 0.000 2.197 154 M HA 0.552 5.032 4.480 -0.000 0.000 0.301 154 M C -1.153 175.276 176.300 0.215 0.000 0.987 154 M CA -0.823 54.587 55.300 0.182 0.000 0.921 154 M CB 2.218 34.941 32.600 0.205 0.000 1.569 154 M HN 0.242 nan 8.290 nan 0.000 0.431 155 V N 2.533 122.492 119.914 0.074 0.000 2.495 155 V HA 1.010 5.130 4.120 -0.000 0.000 0.298 155 V C 0.275 176.358 176.094 -0.019 0.000 1.031 155 V CA -0.153 62.169 62.300 0.036 0.000 0.871 155 V CB 1.549 33.279 31.823 -0.156 0.000 0.988 155 V HN 1.082 nan 8.190 nan 0.000 0.432 156 G N 2.895 111.729 108.800 0.056 0.000 2.399 156 G HA2 0.660 4.620 3.960 -0.000 0.000 0.256 156 G HA3 0.660 4.620 3.960 -0.000 0.000 0.256 156 G C -0.496 174.491 174.900 0.146 0.000 1.236 156 G CA 0.297 45.390 45.100 -0.013 0.000 0.914 156 G HN 1.234 nan 8.290 nan 0.000 0.482 157 G N -2.257 106.612 108.800 0.115 0.000 2.608 157 G HA2 0.945 4.905 3.960 -0.000 0.000 0.291 157 G HA3 0.945 4.905 3.960 -0.000 0.000 0.291 157 G C -0.212 174.864 174.900 0.294 0.000 1.425 157 G CA 0.804 46.084 45.100 0.301 0.000 0.787 157 G HN 2.475 nan 8.290 nan 0.000 0.484 158 G N -2.204 106.760 108.800 0.274 0.000 2.359 158 G HA2 0.517 4.477 3.960 -0.000 0.000 0.314 158 G HA3 0.517 4.477 3.960 -0.000 0.000 0.314 158 G C 0.206 175.178 174.900 0.119 0.000 1.364 158 G CA 0.799 46.017 45.100 0.197 0.000 0.978 158 G HN 1.903 nan 8.290 nan 0.000 0.615 159 T N -2.789 111.765 114.554 -0.000 0.000 3.058 159 T HA 0.646 4.996 4.350 -0.000 0.000 0.278 159 T C 1.323 176.017 174.700 -0.010 0.000 0.974 159 T CA 1.278 63.320 62.100 -0.096 0.000 0.893 159 T CB 0.602 69.148 68.868 -0.537 0.000 1.138 159 T HN 2.720 nan 8.240 nan 0.000 0.529 160 G N 2.426 111.249 108.800 0.038 0.000 2.298 160 G HA2 0.164 4.124 3.960 -0.000 0.000 0.309 160 G HA3 0.164 4.124 3.960 -0.000 0.000 0.309 160 G C -2.901 171.988 174.900 -0.018 0.000 1.279 160 G CA -0.425 44.705 45.100 0.050 0.000 1.042 160 G HN 0.036 nan 8.290 nan 0.000 0.480 161 P HA 0.463 nan 4.420 nan 0.000 0.232 161 P C 0.111 177.199 177.300 -0.354 0.000 1.738 161 P CA 1.058 64.084 63.100 -0.123 0.000 0.948 161 P CB -0.029 31.724 31.700 0.088 0.000 1.943 162 A N 0.938 123.500 122.820 -0.429 0.000 2.320 162 A HA 0.647 4.967 4.320 -0.000 0.000 0.334 162 A C 1.614 178.937 177.584 -0.435 0.000 1.147 162 A CA -0.162 51.687 52.037 -0.313 0.000 0.820 162 A CB 1.050 19.957 19.000 -0.154 0.000 1.218 162 A HN 0.203 nan 8.150 nan 0.000 0.482 163 A N 1.371 124.077 122.820 -0.190 0.000 1.903 163 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 163 A C 2.198 179.802 177.584 0.033 0.000 1.191 163 A CA 2.740 54.736 52.037 -0.070 0.000 0.638 163 A CB -1.379 17.432 19.000 -0.316 0.000 0.823 163 A HN 1.591 nan 8.150 nan 0.000 0.451 164 G N -1.489 107.303 108.800 -0.013 0.000 2.440 164 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 164 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 164 G C 1.549 176.526 174.900 0.128 0.000 1.154 164 G CA 1.686 46.830 45.100 0.074 0.000 0.767 164 G HN 0.466 nan 8.290 nan 0.000 0.552 165 T N -0.021 114.582 114.554 0.081 0.000 2.985 165 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 165 T C 2.089 176.927 174.700 0.229 0.000 1.076 165 T CA 0.923 63.108 62.100 0.143 0.000 1.135 165 T CB -0.255 68.652 68.868 0.064 0.000 0.890 165 T HN 0.279 nan 8.240 nan 0.000 0.480 166 H N 1.325 120.465 119.070 0.117 0.000 2.352 166 H HA 0.106 4.662 4.556 -0.000 0.000 0.299 166 H C 2.400 177.654 175.328 -0.122 0.000 1.097 166 H CA 1.377 57.424 56.048 -0.000 0.000 1.311 166 H CB -0.416 29.385 29.762 0.064 0.000 1.377 166 H HN 0.434 nan 8.280 nan 0.000 0.504 167 A N 0.004 122.893 122.820 0.115 0.000 2.014 167 A HA 0.101 4.421 4.320 -0.000 0.000 0.210 167 A C 1.420 179.096 177.584 0.154 0.000 1.188 167 A CA 0.943 52.991 52.037 0.018 0.000 0.731 167 A CB 0.033 19.052 19.000 0.032 0.000 0.858 167 A HN 0.466 nan 8.150 nan 0.000 0.464 168 T N -3.386 111.229 114.554 0.101 0.000 2.926 168 T HA 0.471 4.821 4.350 -0.000 0.000 0.289 168 T C 0.109 174.842 174.700 0.055 0.000 1.054 168 T CA 0.305 62.408 62.100 0.005 0.000 1.015 168 T CB 1.457 70.229 68.868 -0.160 0.000 1.167 168 T HN 0.310 nan 8.240 nan 0.000 0.526 169 T N -1.033 113.493 114.554 -0.046 0.000 3.268 169 T HA 0.399 4.749 4.350 -0.000 0.000 0.258 169 T C 0.056 174.802 174.700 0.076 0.000 0.966 169 T CA -0.632 61.387 62.100 -0.134 0.000 0.952 169 T CB -1.499 67.258 68.868 -0.185 0.000 1.132 169 T HN 0.649 nan 8.240 nan 0.000 0.536 170 C N 2.137 121.529 119.300 0.153 0.000 2.319 170 C HA 0.617 5.077 4.460 -0.000 0.000 0.335 170 C C 0.805 175.853 174.990 0.097 0.000 1.274 170 C CA -0.611 58.483 59.018 0.126 0.000 1.806 170 C CB 0.439 28.246 27.740 0.112 0.000 2.329 170 C HN 0.576 nan 8.230 nan 0.000 0.524 171 T N 5.243 119.845 114.554 0.079 0.000 3.016 171 T HA 0.241 4.591 4.350 -0.000 0.000 0.335 171 T C -2.577 172.161 174.700 0.063 0.000 1.176 171 T CA -0.715 61.434 62.100 0.083 0.000 0.987 171 T CB 0.126 69.064 68.868 0.118 0.000 1.073 171 T HN 0.442 nan 8.240 nan 0.000 0.547 172 P HA 0.310 nan 4.420 nan 0.000 0.264 172 P C 0.788 178.174 177.300 0.144 0.000 1.229 172 P CA 0.791 63.900 63.100 0.015 0.000 0.780 172 P CB 0.057 31.738 31.700 -0.032 0.000 0.808 173 G N 5.442 114.287 108.800 0.075 0.000 2.880 173 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.617 173 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.617 173 G C -1.926 173.054 174.900 0.133 0.000 1.493 173 G CA -0.786 44.373 45.100 0.098 0.000 0.916 173 G HN 0.258 nan 8.290 nan 0.000 0.553 174 P HA -0.154 nan 4.420 nan 0.000 0.216 174 P C 1.656 179.021 177.300 0.109 0.000 1.157 174 P CA 2.314 65.466 63.100 0.088 0.000 0.880 174 P CB -0.016 31.729 31.700 0.075 0.000 0.791 175 W N -1.269 120.000 121.300 -0.051 0.000 2.354 175 W HA -0.200 4.460 4.660 -0.000 0.000 0.315 175 W C 2.202 178.644 176.519 -0.128 0.000 1.206 175 W CA 1.450 58.719 57.345 -0.126 0.000 1.290 175 W CB -1.068 28.258 29.460 -0.222 0.000 1.152 175 W HN -0.098 nan 8.180 nan 0.000 0.489 176 Y N 0.174 120.632 120.300 0.263 0.000 2.293 176 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 176 Y C 2.304 178.182 175.900 -0.037 0.000 1.137 176 Y CA 1.711 59.872 58.100 0.102 0.000 1.202 176 Y CB -0.917 37.652 38.460 0.182 0.000 0.990 176 Y HN -0.049 nan 8.280 nan 0.000 0.537 177 I N -1.302 119.348 120.570 0.133 0.000 2.179 177 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 177 I C 2.312 178.405 176.117 -0.040 0.000 1.088 177 I CA 1.472 62.804 61.300 0.052 0.000 1.357 177 I CB -0.489 37.544 38.000 0.054 0.000 1.051 177 I HN 0.036 nan 8.210 nan 0.000 0.409 178 S N 0.322 115.960 115.700 -0.103 0.000 2.368 178 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 178 S C 2.076 176.528 174.600 -0.246 0.000 1.030 178 S CA 1.278 59.374 58.200 -0.174 0.000 0.999 178 S CB -0.271 62.796 63.200 -0.221 0.000 0.844 178 S HN 0.267 nan 8.310 nan 0.000 0.459 179 R N 1.018 121.302 120.500 -0.359 0.000 2.073 179 R HA 0.129 4.469 4.340 -0.000 0.000 0.234 179 R C 2.295 178.476 176.300 -0.198 0.000 1.134 179 R CA 1.314 57.190 56.100 -0.373 0.000 0.952 179 R CB -0.401 29.577 30.300 -0.537 0.000 0.850 179 R HN 0.301 nan 8.270 nan 0.000 0.433 180 M N -0.184 119.343 119.600 -0.122 0.000 2.254 180 M HA -0.054 4.426 4.480 -0.000 0.000 0.265 180 M C 2.101 178.306 176.300 -0.159 0.000 1.066 180 M CA 1.300 56.520 55.300 -0.133 0.000 1.123 180 M CB -0.665 31.880 32.600 -0.091 0.000 1.388 180 M HN 0.162 nan 8.290 nan 0.000 0.425 181 L N -0.333 120.817 121.223 -0.123 0.000 2.083 181 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 181 L C 2.562 179.354 176.870 -0.130 0.000 1.083 181 L CA 1.223 55.997 54.840 -0.110 0.000 0.752 181 L CB -0.484 41.526 42.059 -0.081 0.000 0.899 181 L HN 0.397 nan 8.230 nan 0.000 0.433 182 Q N -0.472 119.242 119.800 -0.144 0.000 2.079 182 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 182 Q C 2.399 178.320 176.000 -0.132 0.000 0.974 182 Q CA 1.478 57.197 55.803 -0.140 0.000 0.840 182 Q CB -0.223 28.424 28.738 -0.152 0.000 0.898 182 Q HN 0.541 nan 8.270 nan 0.000 0.430 183 A N 1.069 123.802 122.820 -0.146 0.000 2.015 183 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 183 A C 2.255 179.740 177.584 -0.165 0.000 1.163 183 A CA 1.327 53.278 52.037 -0.143 0.000 0.646 183 A CB -0.568 18.337 19.000 -0.159 0.000 0.806 183 A HN 0.382 nan 8.150 nan 0.000 0.448 184 A N 0.031 122.736 122.820 -0.191 0.000 1.972 184 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 184 A C 1.653 179.176 177.584 -0.102 0.000 1.169 184 A CA 1.705 53.626 52.037 -0.193 0.000 0.635 184 A CB -0.496 18.395 19.000 -0.180 0.000 0.810 184 A HN 0.426 nan 8.150 nan 0.000 0.446 185 D N -0.045 120.308 120.400 -0.078 0.000 2.265 185 D HA -0.062 4.578 4.640 -0.000 0.000 0.208 185 D C 1.766 178.133 176.300 0.111 0.000 0.977 185 D CA 1.329 55.326 54.000 -0.005 0.000 0.871 185 D CB -0.086 40.643 40.800 -0.118 0.000 0.925 185 D HN 0.405 nan 8.370 nan 0.000 0.485 186 S N -0.452 115.265 115.700 0.028 0.000 2.528 186 S HA 0.107 4.577 4.470 -0.000 0.000 0.219 186 S C 0.957 175.557 174.600 0.000 0.000 0.985 186 S CA -0.057 58.159 58.200 0.027 0.000 0.914 186 S CB 0.538 63.734 63.200 -0.006 0.000 0.776 186 S HN 0.181 nan 8.310 nan 0.000 0.526 187 L N 3.029 124.241 121.223 -0.019 0.000 2.289 187 L HA 0.338 4.678 4.340 -0.000 0.000 0.285 187 L C -1.889 174.996 176.870 0.024 0.000 1.049 187 L CA -2.136 52.699 54.840 -0.008 0.000 0.804 187 L CB 0.991 43.017 42.059 -0.054 0.000 1.195 187 L HN -0.143 nan 8.230 nan 0.000 0.428 188 P HA 0.007 nan 4.420 nan 0.000 0.259 188 P C -0.395 176.943 177.300 0.065 0.000 1.480 188 P CA 0.305 63.431 63.100 0.042 0.000 0.842 188 P CB -0.106 31.614 31.700 0.033 0.000 1.513 189 V N -3.644 116.321 119.914 0.085 0.000 3.040 189 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 189 V C -0.230 175.931 176.094 0.112 0.000 1.115 189 V CA -1.421 60.950 62.300 0.118 0.000 0.998 189 V CB 1.797 33.728 31.823 0.180 0.000 1.042 189 V HN -0.184 nan 8.190 nan 0.000 0.433 190 N N 2.007 120.786 118.700 0.131 0.000 2.518 190 N HA 0.571 5.311 4.740 -0.000 0.000 0.266 190 N C -0.718 174.930 175.510 0.230 0.000 1.196 190 N CA 0.170 53.285 53.050 0.107 0.000 0.947 190 N CB 1.261 39.867 38.487 0.199 0.000 1.098 190 N HN 0.730 nan 8.380 nan 0.000 0.450 191 I N -0.209 120.469 120.570 0.180 0.000 2.769 191 I HA 0.504 4.674 4.170 -0.000 0.000 0.298 191 I C 0.220 176.561 176.117 0.372 0.000 1.128 191 I CA -0.911 60.565 61.300 0.294 0.000 1.031 191 I CB 2.539 40.641 38.000 0.169 0.000 1.235 191 I HN 0.423 nan 8.210 nan 0.000 0.423 192 G N 5.565 114.598 108.800 0.387 0.000 2.701 192 G HA2 0.705 4.665 3.960 -0.000 0.000 0.300 192 G HA3 0.705 4.665 3.960 -0.000 0.000 0.300 192 G C -1.398 173.646 174.900 0.240 0.000 1.410 192 G CA -0.455 44.839 45.100 0.324 0.000 1.014 192 G HN 0.375 nan 8.290 nan 0.000 0.509 193 L N 1.313 122.651 121.223 0.191 0.000 2.344 193 L HA 0.613 4.953 4.340 -0.000 0.000 0.272 193 L C -0.185 176.766 176.870 0.135 0.000 1.035 193 L CA -0.948 54.002 54.840 0.182 0.000 0.807 193 L CB 1.903 44.048 42.059 0.144 0.000 1.237 193 L HN 0.202 nan 8.230 nan 0.000 0.442 194 L N 1.024 122.326 121.223 0.132 0.000 2.329 194 L HA 0.639 4.979 4.340 -0.000 0.000 0.279 194 L C 0.413 177.335 176.870 0.086 0.000 1.014 194 L CA -0.467 54.432 54.840 0.099 0.000 0.814 194 L CB 1.818 43.933 42.059 0.095 0.000 1.257 194 L HN 0.671 nan 8.230 nan 0.000 0.424 195 G N 1.101 109.935 108.800 0.057 0.000 2.552 195 G HA2 0.301 4.261 3.960 -0.000 0.000 0.318 195 G HA3 0.301 4.261 3.960 -0.000 0.000 0.318 195 G C -0.976 173.921 174.900 -0.005 0.000 1.240 195 G CA -0.585 44.532 45.100 0.029 0.000 1.002 195 G HN 0.522 nan 8.290 nan 0.000 0.493 196 K N 0.080 120.436 120.400 -0.073 0.000 2.310 196 K HA 0.281 4.601 4.320 -0.000 0.000 0.290 196 K C 0.996 177.525 176.600 -0.119 0.000 1.077 196 K CA -0.031 56.155 56.287 -0.170 0.000 0.922 196 K CB 0.430 32.682 32.500 -0.412 0.000 1.057 196 K HN 0.450 nan 8.250 nan 0.000 0.479 197 G N 3.553 112.318 108.800 -0.058 0.000 3.189 197 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.225 197 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.225 197 G C -0.093 174.792 174.900 -0.025 0.000 1.159 197 G CA -0.362 44.719 45.100 -0.033 0.000 0.763 197 G HN 0.632 nan 8.290 nan 0.000 0.549 198 N N 0.866 119.541 118.700 -0.042 0.000 2.895 198 N HA 0.413 5.153 4.740 -0.000 0.000 0.277 198 N C -0.915 174.581 175.510 -0.022 0.000 1.185 198 N CA 0.097 53.149 53.050 0.005 0.000 1.106 198 N CB 1.212 39.752 38.487 0.089 0.000 1.422 198 N HN 0.038 nan 8.380 nan 0.000 0.521 199 V N -1.090 118.814 119.914 -0.016 0.000 3.120 199 V HA 0.339 4.459 4.120 -0.000 0.000 0.303 199 V C 0.249 176.339 176.094 -0.007 0.000 1.238 199 V CA -0.940 61.350 62.300 -0.017 0.000 1.008 199 V CB 2.086 33.888 31.823 -0.034 0.000 1.064 199 V HN 0.210 nan 8.190 nan 0.000 0.434 200 S N 0.717 116.415 115.700 -0.003 0.000 2.568 200 S HA 0.170 4.640 4.470 -0.000 0.000 0.232 200 S C 0.198 174.796 174.600 -0.005 0.000 0.975 200 S CA -0.001 58.198 58.200 -0.001 0.000 0.949 200 S CB -0.029 63.173 63.200 0.003 0.000 0.829 200 S HN 0.822 nan 8.310 nan 0.000 0.479 201 Q N 1.573 121.368 119.800 -0.008 0.000 2.363 201 Q HA 0.423 4.763 4.340 -0.000 0.000 0.265 201 Q C -2.484 173.510 176.000 -0.010 0.000 1.032 201 Q CA -2.089 53.709 55.803 -0.009 0.000 0.746 201 Q CB 1.484 30.217 28.738 -0.009 0.000 1.237 201 Q HN -0.114 nan 8.270 nan 0.000 0.475 202 P HA -0.196 nan 4.420 nan 0.000 0.216 202 P C 0.211 177.506 177.300 -0.008 0.000 1.157 202 P CA 1.428 64.523 63.100 -0.008 0.000 0.880 202 P CB 0.343 32.039 31.700 -0.007 0.000 0.791 203 D N -0.932 119.464 120.400 -0.007 0.000 2.221 203 D HA -0.133 4.507 4.640 -0.000 0.000 0.204 203 D C 1.889 178.185 176.300 -0.008 0.000 0.982 203 D CA 1.472 55.468 54.000 -0.006 0.000 0.857 203 D CB -0.526 40.270 40.800 -0.005 0.000 0.934 203 D HN 0.130 nan 8.370 nan 0.000 0.475 204 A N 0.302 123.115 122.820 -0.012 0.000 2.015 204 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 204 A C 2.326 179.899 177.584 -0.018 0.000 1.163 204 A CA 0.681 52.708 52.037 -0.017 0.000 0.646 204 A CB -0.370 18.614 19.000 -0.026 0.000 0.806 204 A HN 0.197 nan 8.150 nan 0.000 0.448 205 L N -1.613 119.600 121.223 -0.016 0.000 2.168 205 L HA -0.027 4.312 4.340 -0.000 0.000 0.203 205 L C 2.734 179.601 176.870 -0.005 0.000 1.078 205 L CA 0.690 55.522 54.840 -0.014 0.000 0.780 205 L CB -0.511 41.539 42.059 -0.014 0.000 0.939 205 L HN 0.286 nan 8.230 nan 0.000 0.451 206 R N 0.528 121.026 120.500 -0.003 0.000 2.103 206 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 206 R C 2.115 178.418 176.300 0.005 0.000 1.142 206 R CA 1.584 57.684 56.100 0.001 0.000 0.960 206 R CB -0.358 29.942 30.300 -0.000 0.000 0.858 206 R HN 0.456 nan 8.270 nan 0.000 0.439 207 E N 0.716 120.918 120.200 0.004 0.000 2.058 207 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 207 E C 2.183 178.790 176.600 0.013 0.000 0.997 207 E CA 1.305 57.710 56.400 0.008 0.000 0.801 207 E CB -0.046 29.659 29.700 0.008 0.000 0.746 207 E HN 0.439 nan 8.360 nan 0.000 0.450 208 Q N 0.240 120.047 119.800 0.012 0.000 2.084 208 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 208 Q C 2.429 178.442 176.000 0.023 0.000 0.978 208 Q CA 1.406 57.220 55.803 0.018 0.000 0.844 208 Q CB -0.036 28.708 28.738 0.011 0.000 0.898 208 Q HN 0.168 nan 8.270 nan 0.000 0.426 209 V N 1.000 120.925 119.914 0.019 0.000 2.343 209 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 209 V C 2.248 178.356 176.094 0.024 0.000 1.051 209 V CA 1.802 64.116 62.300 0.024 0.000 1.036 209 V CB -0.952 30.883 31.823 0.019 0.000 0.654 209 V HN 0.381 nan 8.190 nan 0.000 0.451 210 A N -0.131 122.700 122.820 0.018 0.000 2.067 210 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 210 A C 2.320 179.913 177.584 0.015 0.000 1.158 210 A CA 1.655 53.701 52.037 0.015 0.000 0.661 210 A CB -0.525 18.482 19.000 0.011 0.000 0.801 210 A HN 0.564 nan 8.150 nan 0.000 0.452 211 A N -1.963 120.868 122.820 0.018 0.000 2.066 211 A HA 0.377 4.697 4.320 -0.000 0.000 0.218 211 A C 1.787 179.379 177.584 0.014 0.000 1.157 211 A CA 1.715 53.761 52.037 0.015 0.000 0.670 211 A CB -0.431 18.582 19.000 0.022 0.000 0.804 211 A HN 1.619 nan 8.150 nan 0.000 0.453 212 G N -1.901 106.915 108.800 0.026 0.000 2.613 212 G HA2 0.025 3.985 3.960 -0.000 0.000 0.199 212 G HA3 0.025 3.985 3.960 -0.000 0.000 0.199 212 G C 0.302 175.235 174.900 0.055 0.000 0.991 212 G CA 0.061 45.181 45.100 0.034 0.000 0.756 212 G HN 1.383 nan 8.290 nan 0.000 0.515 213 V N 0.904 120.852 119.914 0.057 0.000 2.811 213 V HA 0.624 4.744 4.120 -0.000 0.000 0.302 213 V C 1.677 177.821 176.094 0.083 0.000 1.063 213 V CA 0.149 62.493 62.300 0.074 0.000 1.088 213 V CB 1.203 33.066 31.823 0.066 0.000 0.982 213 V HN 0.816 nan 8.190 nan 0.000 0.485 214 I N 0.042 120.674 120.570 0.104 0.000 3.956 214 I HA 0.762 4.932 4.170 -0.000 0.000 0.333 214 I C 0.649 176.836 176.117 0.117 0.000 1.302 214 I CA 0.352 61.720 61.300 0.112 0.000 1.122 214 I CB -0.107 37.974 38.000 0.135 0.000 1.013 214 I HN 0.895 nan 8.210 nan 0.000 0.405 215 G N 1.149 110.010 108.800 0.102 0.000 2.506 215 G HA2 0.627 4.587 3.960 -0.000 0.000 0.292 215 G HA3 0.627 4.587 3.960 -0.000 0.000 0.292 215 G C -1.952 172.985 174.900 0.061 0.000 1.425 215 G CA -0.744 44.414 45.100 0.098 0.000 0.788 215 G HN 0.081 nan 8.290 nan 0.000 0.490 216 L N 0.204 121.446 121.223 0.032 0.000 2.408 216 L HA 0.589 4.929 4.340 -0.000 0.000 0.268 216 L C -0.393 176.473 176.870 -0.006 0.000 0.986 216 L CA -0.789 54.059 54.840 0.013 0.000 0.820 216 L CB 2.583 44.641 42.059 -0.002 0.000 1.303 216 L HN 0.793 nan 8.230 nan 0.000 0.411 217 E N 2.870 123.083 120.200 0.023 0.000 2.166 217 E HA 0.523 4.873 4.350 -0.000 0.000 0.275 217 E C -1.383 175.271 176.600 0.089 0.000 0.941 217 E CA -0.708 55.713 56.400 0.035 0.000 0.784 217 E CB 1.638 31.426 29.700 0.146 0.000 1.115 217 E HN 0.390 nan 8.360 nan 0.000 0.399 218 I N 4.624 125.234 120.570 0.067 0.000 2.312 218 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 218 I C -0.378 175.866 176.117 0.211 0.000 1.008 218 I CA -0.350 61.020 61.300 0.117 0.000 1.226 218 I CB 1.086 39.115 38.000 0.049 0.000 1.371 218 I HN 0.534 nan 8.210 nan 0.000 0.468 219 H N 5.965 125.146 119.070 0.185 0.000 2.538 219 H HA 0.235 4.791 4.556 -0.000 0.000 0.353 219 H C 0.690 176.033 175.328 0.025 0.000 1.109 219 H CA -0.352 55.770 56.048 0.123 0.000 1.192 219 H CB 1.898 31.789 29.762 0.215 0.000 1.555 219 H HN 0.818 nan 8.280 nan 0.000 0.518 220 E N 2.345 122.439 120.200 -0.176 0.000 2.204 220 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 220 E C 0.086 176.695 176.600 0.016 0.000 0.990 220 E CA 1.368 57.728 56.400 -0.066 0.000 0.821 220 E CB 0.186 29.814 29.700 -0.119 0.000 0.750 220 E HN 0.472 nan 8.360 nan 0.000 0.477 221 D N 0.286 120.749 120.400 0.105 0.000 2.263 221 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 221 D C 0.521 176.748 176.300 -0.122 0.000 0.971 221 D CA 0.945 54.906 54.000 -0.065 0.000 0.867 221 D CB -0.209 40.465 40.800 -0.211 0.000 0.929 221 D HN 0.488 nan 8.370 nan 0.000 0.492 222 W N 0.365 121.719 121.300 0.090 0.000 3.239 222 W HA 0.407 5.067 4.660 -0.000 0.000 0.348 222 W C 0.582 177.125 176.519 0.039 0.000 1.183 222 W CA -0.129 57.247 57.345 0.051 0.000 1.819 222 W CB 0.754 30.242 29.460 0.048 0.000 1.091 222 W HN -0.081 nan 8.180 nan 0.000 0.629 223 G N 1.469 110.396 108.800 0.212 0.000 2.897 223 G HA2 0.065 4.025 3.960 -0.000 0.000 0.436 223 G HA3 0.065 4.025 3.960 -0.000 0.000 0.436 223 G C -0.270 174.696 174.900 0.110 0.000 1.079 223 G CA -0.573 44.603 45.100 0.126 0.000 1.090 223 G HN 0.434 nan 8.290 nan 0.000 0.480 224 A N 2.643 125.507 122.820 0.074 0.000 3.126 224 A HA 0.706 5.026 4.320 -0.000 0.000 0.268 224 A C 1.192 178.804 177.584 0.046 0.000 1.605 224 A CA 0.775 52.850 52.037 0.064 0.000 1.305 224 A CB -0.415 18.616 19.000 0.050 0.000 1.160 224 A HN 2.043 nan 8.150 nan 0.000 0.609 225 T N -1.968 112.613 114.554 0.045 0.000 2.899 225 T HA 0.437 4.787 4.350 -0.000 0.000 0.284 225 T C -1.889 172.830 174.700 0.031 0.000 1.004 225 T CA -1.690 60.430 62.100 0.034 0.000 1.043 225 T CB 1.144 70.028 68.868 0.026 0.000 1.013 225 T HN 0.094 nan 8.240 nan 0.000 0.518 226 P HA -0.046 nan 4.420 nan 0.000 0.218 226 P C 1.587 178.894 177.300 0.012 0.000 1.148 226 P CA 1.320 64.432 63.100 0.019 0.000 0.822 226 P CB -0.215 31.491 31.700 0.011 0.000 0.784 227 A N -0.053 122.774 122.820 0.011 0.000 1.873 227 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 227 A C 2.311 179.900 177.584 0.009 0.000 1.186 227 A CA 2.046 54.087 52.037 0.008 0.000 0.616 227 A CB -1.569 17.436 19.000 0.008 0.000 0.823 227 A HN 0.191 nan 8.150 nan 0.000 0.442 228 A N -0.046 122.784 122.820 0.016 0.000 1.873 228 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 228 A C 2.132 179.723 177.584 0.012 0.000 1.186 228 A CA 1.463 53.510 52.037 0.017 0.000 0.616 228 A CB -0.641 18.378 19.000 0.033 0.000 0.823 228 A HN 0.483 nan 8.150 nan 0.000 0.442 229 I N -0.145 120.434 120.570 0.015 0.000 2.127 229 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 229 I C 2.364 178.478 176.117 -0.004 0.000 1.075 229 I CA 2.048 63.352 61.300 0.006 0.000 1.334 229 I CB -0.440 37.566 38.000 0.011 0.000 1.040 229 I HN 0.411 nan 8.210 nan 0.000 0.405 230 D N 0.138 120.536 120.400 -0.003 0.000 2.117 230 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 230 D C 2.294 178.589 176.300 -0.008 0.000 0.987 230 D CA 1.259 55.254 54.000 -0.007 0.000 0.829 230 D CB -0.191 40.606 40.800 -0.005 0.000 0.961 230 D HN 0.399 nan 8.370 nan 0.000 0.460 231 C N 0.033 119.329 119.300 -0.005 0.000 2.432 231 C HA 0.032 4.492 4.460 -0.000 0.000 0.277 231 C C 2.906 177.890 174.990 -0.010 0.000 1.249 231 C CA 1.603 60.617 59.018 -0.007 0.000 1.725 231 C CB -1.466 26.271 27.740 -0.005 0.000 2.028 231 C HN 0.444 nan 8.230 nan 0.000 0.477 232 A N 0.090 122.903 122.820 -0.011 0.000 1.902 232 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 232 A C 2.181 179.753 177.584 -0.019 0.000 1.181 232 A CA 1.811 53.840 52.037 -0.015 0.000 0.623 232 A CB -0.728 18.263 19.000 -0.015 0.000 0.818 232 A HN 0.685 nan 8.150 nan 0.000 0.443 233 L N -0.857 120.354 121.223 -0.022 0.000 2.201 233 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 233 L C 2.697 179.555 176.870 -0.021 0.000 1.105 233 L CA 1.516 56.341 54.840 -0.026 0.000 0.775 233 L CB -0.714 41.328 42.059 -0.029 0.000 0.913 233 L HN 0.353 nan 8.230 nan 0.000 0.440 234 T N -0.580 113.965 114.554 -0.016 0.000 2.737 234 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 234 T C 2.000 176.693 174.700 -0.013 0.000 1.038 234 T CA 1.251 63.343 62.100 -0.014 0.000 1.144 234 T CB -0.095 68.766 68.868 -0.011 0.000 0.866 234 T HN 0.051 nan 8.240 nan 0.000 0.434 235 V N 1.739 121.646 119.914 -0.012 0.000 2.427 235 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 235 V C 2.867 178.955 176.094 -0.010 0.000 1.051 235 V CA 1.572 63.866 62.300 -0.009 0.000 1.048 235 V CB -1.208 30.610 31.823 -0.008 0.000 0.666 235 V HN 0.509 nan 8.190 nan 0.000 0.456 236 A N -0.045 122.766 122.820 -0.014 0.000 1.883 236 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 236 A C 2.013 179.586 177.584 -0.018 0.000 1.186 236 A CA 2.155 54.182 52.037 -0.017 0.000 0.624 236 A CB -0.717 18.266 19.000 -0.028 0.000 0.822 236 A HN 0.507 nan 8.150 nan 0.000 0.444 237 D N -0.333 120.055 120.400 -0.020 0.000 2.182 237 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 237 D C 2.010 178.301 176.300 -0.015 0.000 0.986 237 D CA 1.602 55.591 54.000 -0.019 0.000 0.847 237 D CB -0.209 40.580 40.800 -0.019 0.000 0.942 237 D HN 0.887 nan 8.370 nan 0.000 0.467 238 E N -0.766 119.428 120.200 -0.011 0.000 2.400 238 E HA 0.027 4.377 4.350 -0.000 0.000 0.195 238 E C 1.515 178.112 176.600 -0.006 0.000 1.012 238 E CA 0.237 56.632 56.400 -0.008 0.000 0.875 238 E CB -0.005 29.691 29.700 -0.007 0.000 0.859 238 E HN 0.204 nan 8.360 nan 0.000 0.498 239 M N 0.890 120.487 119.600 -0.004 0.000 2.333 239 M HA 0.141 4.621 4.480 -0.000 0.000 0.257 239 M C -0.307 175.995 176.300 0.003 0.000 1.078 239 M CA -0.073 55.228 55.300 0.001 0.000 1.005 239 M CB 0.435 33.039 32.600 0.005 0.000 1.444 239 M HN -0.101 nan 8.290 nan 0.000 0.496 240 D N 2.924 123.322 120.400 -0.004 0.000 2.697 240 D HA -0.158 4.482 4.640 -0.000 0.000 0.238 240 D C -0.959 175.343 176.300 0.003 0.000 1.152 240 D CA 0.632 54.629 54.000 -0.006 0.000 0.666 240 D CB -0.799 39.998 40.800 -0.006 0.000 1.037 240 D HN 0.534 nan 8.370 nan 0.000 0.423 241 I N -2.725 117.845 120.570 0.001 0.000 3.067 241 I HA 0.740 4.910 4.170 -0.000 0.000 0.312 241 I C -0.017 176.092 176.117 -0.013 0.000 1.073 241 I CA -1.150 60.159 61.300 0.014 0.000 1.016 241 I CB 1.467 39.484 38.000 0.029 0.000 1.227 241 I HN -0.116 nan 8.210 nan 0.000 0.456 242 Q N 1.410 121.205 119.800 -0.009 0.000 2.214 242 Q HA 0.733 5.073 4.340 -0.000 0.000 0.251 242 Q C -1.490 174.475 176.000 -0.058 0.000 0.936 242 Q CA -0.648 55.104 55.803 -0.084 0.000 0.894 242 Q CB 1.941 30.525 28.738 -0.257 0.000 1.252 242 Q HN 0.651 nan 8.270 nan 0.000 0.448 243 V N 2.098 121.947 119.914 -0.107 0.000 2.495 243 V HA 0.849 4.969 4.120 -0.000 0.000 0.298 243 V C -0.768 175.194 176.094 -0.220 0.000 1.031 243 V CA -0.663 61.567 62.300 -0.117 0.000 0.871 243 V CB 1.456 33.222 31.823 -0.095 0.000 0.988 243 V HN 0.854 nan 8.190 nan 0.000 0.432 244 A N 5.119 127.740 122.820 -0.331 0.000 2.318 244 A HA 0.865 5.185 4.320 -0.000 0.000 0.324 244 A C -1.107 176.120 177.584 -0.595 0.000 1.170 244 A CA -0.461 51.111 52.037 -0.775 0.000 0.810 244 A CB 1.193 19.412 19.000 -1.301 0.000 1.198 244 A HN 0.773 nan 8.150 nan 0.000 0.484 245 L N 1.801 122.690 121.223 -0.557 0.000 2.334 245 L HA 0.623 4.963 4.340 -0.000 0.000 0.276 245 L C -0.394 176.421 176.870 -0.092 0.000 1.014 245 L CA -0.205 54.498 54.840 -0.229 0.000 0.815 245 L CB 1.616 43.597 42.059 -0.131 0.000 1.268 245 L HN 0.791 nan 8.230 nan 0.000 0.428 246 H N 2.789 121.829 119.070 -0.050 0.000 2.917 246 H HA 0.481 5.037 4.556 -0.000 0.000 0.279 246 H C -0.451 174.856 175.328 -0.035 0.000 1.211 246 H CA -0.345 55.719 56.048 0.026 0.000 1.534 246 H CB 0.783 30.490 29.762 -0.091 0.000 1.581 246 H HN 0.836 nan 8.280 nan 0.000 0.510 247 S N 2.323 118.116 115.700 0.155 0.000 2.617 247 S HA -0.059 4.411 4.470 -0.000 0.000 0.255 247 S C 0.478 175.040 174.600 -0.063 0.000 1.318 247 S CA -0.731 57.498 58.200 0.048 0.000 0.978 247 S CB 0.850 64.096 63.200 0.076 0.000 0.961 247 S HN 0.724 nan 8.310 nan 0.000 0.582 248 D N 0.471 120.672 120.400 -0.331 0.000 2.441 248 D HA 0.192 4.832 4.640 -0.000 0.000 0.243 248 D C 1.025 177.035 176.300 -0.484 0.000 1.257 248 D CA 0.070 53.854 54.000 -0.360 0.000 1.027 248 D CB -0.269 40.370 40.800 -0.268 0.000 1.084 248 D HN 0.542 nan 8.370 nan 0.000 0.514 249 T N 3.294 117.753 114.554 -0.159 0.000 2.720 249 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 249 T C 1.984 176.723 174.700 0.064 0.000 1.037 249 T CA 0.804 62.893 62.100 -0.019 0.000 1.144 249 T CB -0.038 68.896 68.868 0.110 0.000 0.864 249 T HN 0.428 nan 8.240 nan 0.000 0.444 250 L N 0.952 122.202 121.223 0.045 0.000 2.450 250 L HA -0.012 4.328 4.340 -0.000 0.000 0.224 250 L C 0.787 177.690 176.870 0.055 0.000 1.149 250 L CA 0.338 55.198 54.840 0.034 0.000 0.816 250 L CB -0.744 41.282 42.059 -0.053 0.000 0.932 250 L HN 0.295 nan 8.230 nan 0.000 0.449 251 N N -0.081 118.660 118.700 0.069 0.000 2.741 251 N HA -0.272 4.468 4.740 -0.000 0.000 0.250 251 N C 1.130 176.613 175.510 -0.045 0.000 1.115 251 N CA 1.275 54.398 53.050 0.120 0.000 0.724 251 N CB -1.033 37.605 38.487 0.252 0.000 1.090 251 N HN 0.583 nan 8.380 nan 0.000 0.558 252 E N 0.579 120.758 120.200 -0.035 0.000 2.077 252 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 252 E C 1.510 178.069 176.600 -0.069 0.000 0.989 252 E CA 1.805 58.171 56.400 -0.056 0.000 0.800 252 E CB 0.108 29.781 29.700 -0.046 0.000 0.746 252 E HN 0.553 nan 8.360 nan 0.000 0.452 253 S N -1.288 114.384 115.700 -0.046 0.000 2.517 253 S HA 0.391 4.861 4.470 -0.000 0.000 0.214 253 S C 0.588 175.142 174.600 -0.077 0.000 0.991 253 S CA 0.039 58.214 58.200 -0.043 0.000 0.906 253 S CB 1.288 64.486 63.200 -0.004 0.000 0.789 253 S HN 0.420 nan 8.310 nan 0.000 0.513 254 G N 0.159 108.887 108.800 -0.119 0.000 2.337 254 G HA2 0.388 4.348 3.960 -0.000 0.000 0.298 254 G HA3 0.388 4.348 3.960 -0.000 0.000 0.298 254 G C -1.228 173.551 174.900 -0.201 0.000 1.335 254 G CA -1.055 43.897 45.100 -0.247 0.000 0.875 254 G HN 0.081 nan 8.290 nan 0.000 0.579 255 F N -0.953 118.983 119.950 -0.023 0.000 2.294 255 F HA 0.579 5.106 4.527 -0.000 0.000 0.319 255 F C 1.938 177.311 175.800 -0.712 0.000 1.107 255 F CA 0.068 57.954 58.000 -0.190 0.000 1.094 255 F CB 0.627 39.571 39.000 -0.095 0.000 1.508 255 F HN 0.320 nan 8.300 nan 0.000 0.506 256 V N 1.343 120.906 119.914 -0.586 0.000 2.392 256 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 256 V C 2.219 178.160 176.094 -0.256 0.000 1.059 256 V CA 2.397 64.325 62.300 -0.620 0.000 1.051 256 V CB -0.639 31.054 31.823 -0.217 0.000 0.658 256 V HN 0.807 nan 8.190 nan 0.000 0.455 257 E N -0.981 119.157 120.200 -0.104 0.000 2.204 257 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 257 E C 1.620 178.194 176.600 -0.043 0.000 0.990 257 E CA 1.683 58.057 56.400 -0.043 0.000 0.821 257 E CB -0.600 29.110 29.700 0.016 0.000 0.750 257 E HN 0.674 nan 8.360 nan 0.000 0.477 258 D N 0.930 121.302 120.400 -0.047 0.000 2.123 258 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 258 D C 1.785 178.068 176.300 -0.029 0.000 0.976 258 D CA 1.523 55.506 54.000 -0.030 0.000 0.831 258 D CB -0.091 40.693 40.800 -0.028 0.000 0.974 258 D HN 0.185 nan 8.370 nan 0.000 0.469 259 T N 1.701 116.231 114.554 -0.039 0.000 2.708 259 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 259 T C 2.280 176.959 174.700 -0.035 0.000 1.037 259 T CA 0.577 62.689 62.100 0.020 0.000 1.146 259 T CB -0.254 68.693 68.868 0.131 0.000 0.865 259 T HN 0.085 nan 8.240 nan 0.000 0.435 260 L N 0.702 121.872 121.223 -0.089 0.000 2.079 260 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 260 L C 2.985 179.799 176.870 -0.093 0.000 1.081 260 L CA 1.216 55.970 54.840 -0.144 0.000 0.752 260 L CB -0.628 41.290 42.059 -0.234 0.000 0.896 260 L HN 0.238 nan 8.230 nan 0.000 0.433 261 A N -0.038 122.748 122.820 -0.056 0.000 1.902 261 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 261 A C 2.531 180.100 177.584 -0.025 0.000 1.181 261 A CA 1.689 53.708 52.037 -0.030 0.000 0.623 261 A CB -0.679 18.312 19.000 -0.015 0.000 0.818 261 A HN 0.396 nan 8.150 nan 0.000 0.443 262 A N -0.062 122.745 122.820 -0.021 0.000 1.930 262 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 262 A C 2.075 179.647 177.584 -0.021 0.000 1.175 262 A CA 1.406 53.435 52.037 -0.014 0.000 0.627 262 A CB -0.601 18.397 19.000 -0.002 0.000 0.815 262 A HN 0.501 nan 8.150 nan 0.000 0.443 263 I N -0.387 120.162 120.570 -0.034 0.000 2.286 263 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 263 I C 1.753 177.848 176.117 -0.037 0.000 1.115 263 I CA 0.970 62.244 61.300 -0.043 0.000 1.392 263 I CB -0.738 37.221 38.000 -0.067 0.000 1.065 263 I HN 0.487 nan 8.210 nan 0.000 0.418 264 G N 1.162 109.941 108.800 -0.034 0.000 2.338 264 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.296 264 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.296 264 G C 0.971 175.860 174.900 -0.019 0.000 1.040 264 G CA 0.413 45.499 45.100 -0.022 0.000 1.004 264 G HN 0.931 nan 8.290 nan 0.000 0.509 265 G N -1.573 107.215 108.800 -0.021 0.000 2.180 265 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.263 265 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.263 265 G C 0.566 175.455 174.900 -0.018 0.000 0.989 265 G CA 1.165 46.260 45.100 -0.009 0.000 0.692 265 G HN 1.037 nan 8.290 nan 0.000 0.526 266 R N 0.283 120.766 120.500 -0.029 0.000 2.459 266 R HA 0.472 4.812 4.340 -0.000 0.000 0.281 266 R C 0.475 176.748 176.300 -0.045 0.000 1.050 266 R CA -0.217 55.863 56.100 -0.034 0.000 1.055 266 R CB 0.573 30.853 30.300 -0.034 0.000 1.045 266 R HN 0.148 nan 8.270 nan 0.000 0.495 267 T N 3.101 117.625 114.554 -0.049 0.000 2.908 267 T HA 0.174 4.524 4.350 -0.000 0.000 0.301 267 T C 0.171 174.825 174.700 -0.077 0.000 1.019 267 T CA 0.519 62.581 62.100 -0.063 0.000 1.152 267 T CB 0.055 68.881 68.868 -0.069 0.000 0.966 267 T HN 0.393 nan 8.240 nan 0.000 0.540 268 I N 1.611 122.130 120.570 -0.085 0.000 2.785 268 I HA 0.220 4.390 4.170 -0.000 0.000 0.293 268 I C -0.901 175.169 176.117 -0.078 0.000 1.446 268 I CA -0.841 60.401 61.300 -0.096 0.000 1.028 268 I CB 2.137 40.081 38.000 -0.094 0.000 1.349 268 I HN 0.751 nan 8.210 nan 0.000 0.438 269 H N 5.408 124.327 119.070 -0.252 0.000 2.556 269 H HA 0.430 4.986 4.556 -0.000 0.000 0.310 269 H C -0.834 174.302 175.328 -0.319 0.000 1.057 269 H CA -0.538 55.345 56.048 -0.274 0.000 1.264 269 H CB 1.022 30.589 29.762 -0.326 0.000 1.404 269 H HN 0.587 nan 8.280 nan 0.000 0.462 270 T N 3.441 118.003 114.554 0.014 0.000 2.743 270 T HA 0.193 4.543 4.350 -0.000 0.000 0.293 270 T C -0.076 174.580 174.700 -0.074 0.000 0.945 270 T CA -0.765 61.263 62.100 -0.119 0.000 1.030 270 T CB 0.244 69.064 68.868 -0.080 0.000 0.912 270 T HN 0.198 nan 8.240 nan 0.000 0.483 271 F N 3.578 123.284 119.950 -0.407 0.000 2.410 271 F HA 0.244 4.771 4.527 -0.000 0.000 0.334 271 F C 1.505 176.936 175.800 -0.616 0.000 1.134 271 F CA -0.974 56.666 58.000 -0.601 0.000 1.227 271 F CB -0.114 38.339 39.000 -0.912 0.000 1.194 271 F HN 0.926 nan 8.300 nan 0.000 0.571 272 H N -0.817 118.430 119.070 0.295 0.000 2.041 272 H HA -0.205 4.351 4.556 -0.000 0.000 0.325 272 H C 0.827 176.241 175.328 0.144 0.000 0.902 272 H CA 0.440 56.603 56.048 0.192 0.000 1.073 272 H CB -2.441 27.384 29.762 0.105 0.000 1.583 272 H HN 0.537 nan 8.280 nan 0.000 0.331 273 T N -0.803 113.884 114.554 0.221 0.000 2.869 273 T HA -0.244 4.106 4.350 -0.000 0.000 0.270 273 T C 1.760 176.635 174.700 0.292 0.000 1.082 273 T CA 1.333 63.506 62.100 0.121 0.000 1.123 273 T CB 0.025 68.715 68.868 -0.296 0.000 0.856 273 T HN 0.715 nan 8.240 nan 0.000 0.499 274 E N 0.809 121.260 120.200 0.418 0.000 2.150 274 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 274 E C 1.927 178.593 176.600 0.110 0.000 0.985 274 E CA 1.167 57.727 56.400 0.267 0.000 0.814 274 E CB -0.314 29.480 29.700 0.157 0.000 0.752 274 E HN 0.594 nan 8.360 nan 0.000 0.466 275 G N -0.046 108.811 108.800 0.093 0.000 2.284 275 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.216 275 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.216 275 G C 1.390 176.221 174.900 -0.115 0.000 1.009 275 G CA 0.652 45.744 45.100 -0.014 0.000 0.625 275 G HN 0.575 nan 8.290 nan 0.000 0.501 276 A N 0.740 123.497 122.820 -0.105 0.000 1.917 276 A HA 0.267 4.587 4.320 -0.000 0.000 0.219 276 A C 2.641 180.132 177.584 -0.154 0.000 1.182 276 A CA 2.552 54.511 52.037 -0.130 0.000 0.633 276 A CB -0.942 17.977 19.000 -0.136 0.000 0.819 276 A HN 1.715 nan 8.150 nan 0.000 0.448 277 G N -1.710 106.936 108.800 -0.257 0.000 2.920 277 G HA2 0.447 4.407 3.960 -0.000 0.000 0.208 277 G HA3 0.447 4.407 3.960 -0.000 0.000 0.208 277 G C 0.655 174.999 174.900 -0.927 0.000 1.159 277 G CA 0.736 45.532 45.100 -0.506 0.000 0.784 277 G HN 1.659 nan 8.290 nan 0.000 0.535 278 G N -2.027 106.342 108.800 -0.718 0.000 2.521 278 G HA2 0.565 4.525 3.960 -0.000 0.000 0.589 278 G HA3 0.565 4.525 3.960 -0.000 0.000 0.589 278 G C -0.303 174.343 174.900 -0.423 0.000 1.501 278 G CA -0.157 44.526 45.100 -0.695 0.000 0.887 278 G HN 1.750 nan 8.290 nan 0.000 0.654 279 G N 0.847 109.542 108.800 -0.174 0.000 2.321 279 G HA2 0.499 4.459 3.960 -0.000 0.000 0.339 279 G HA3 0.499 4.459 3.960 -0.000 0.000 0.339 279 G C -0.505 174.393 174.900 -0.003 0.000 1.518 279 G CA -0.531 44.542 45.100 -0.044 0.000 0.994 279 G HN 1.328 nan 8.290 nan 0.000 0.668 280 H N 0.086 119.193 119.070 0.061 0.000 3.223 280 H HA 0.225 4.781 4.556 -0.000 0.000 0.287 280 H C 1.082 176.443 175.328 0.054 0.000 0.910 280 H CA 1.560 57.658 56.048 0.083 0.000 1.406 280 H CB 0.580 30.403 29.762 0.102 0.000 1.377 280 H HN 0.932 nan 8.280 nan 0.000 0.556 281 A N 6.917 129.833 122.820 0.159 0.000 2.328 281 A HA 0.281 4.601 4.320 -0.000 0.000 0.284 281 A C -1.538 176.099 177.584 0.087 0.000 1.160 281 A CA -1.216 50.859 52.037 0.062 0.000 0.818 281 A CB 0.684 19.710 19.000 0.043 0.000 1.087 281 A HN 0.546 nan 8.150 nan 0.000 0.504 282 P HA 0.158 nan 4.420 nan 0.000 0.290 282 P C -0.568 176.712 177.300 -0.032 0.000 1.447 282 P CA 0.167 63.198 63.100 -0.114 0.000 1.127 282 P CB 0.554 32.051 31.700 -0.338 0.000 1.555 283 D N -0.719 119.703 120.400 0.037 0.000 2.463 283 D HA 0.024 4.664 4.640 -0.000 0.000 0.224 283 D C 1.307 177.652 176.300 0.074 0.000 1.174 283 D CA -0.643 53.387 54.000 0.049 0.000 0.829 283 D CB -0.563 40.257 40.800 0.033 0.000 0.993 283 D HN -0.029 nan 8.370 nan 0.000 0.497 284 I N 0.529 121.159 120.570 0.101 0.000 2.567 284 I HA -0.099 4.071 4.170 -0.000 0.000 0.257 284 I C 1.645 177.820 176.117 0.096 0.000 1.184 284 I CA 0.754 62.125 61.300 0.118 0.000 1.451 284 I CB -0.183 37.896 38.000 0.132 0.000 1.089 284 I HN 0.199 nan 8.210 nan 0.000 0.441 285 I N 0.357 120.993 120.570 0.110 0.000 2.567 285 I HA -0.294 3.876 4.170 -0.000 0.000 0.257 285 I C 2.093 178.290 176.117 0.134 0.000 1.184 285 I CA 1.700 63.096 61.300 0.161 0.000 1.451 285 I CB -0.313 37.795 38.000 0.179 0.000 1.089 285 I HN 0.489 nan 8.210 nan 0.000 0.441 286 T N -1.507 113.107 114.554 0.100 0.000 3.098 286 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 286 T C 1.795 176.576 174.700 0.136 0.000 1.145 286 T CA 0.712 62.874 62.100 0.103 0.000 1.092 286 T CB -0.397 68.524 68.868 0.088 0.000 0.908 286 T HN 0.383 nan 8.240 nan 0.000 0.526 287 A N 1.385 124.259 122.820 0.091 0.000 1.972 287 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 287 A C 2.654 180.300 177.584 0.104 0.000 1.169 287 A CA 1.304 53.386 52.037 0.076 0.000 0.635 287 A CB -1.535 17.452 19.000 -0.022 0.000 0.810 287 A HN 1.006 nan 8.150 nan 0.000 0.446 288 C N -1.572 117.736 119.300 0.013 0.000 2.460 288 C HA 0.366 4.826 4.460 -0.000 0.000 0.291 288 C C 2.294 177.293 174.990 0.016 0.000 1.493 288 C CA 0.095 59.087 59.018 -0.044 0.000 1.748 288 C CB -1.856 25.835 27.740 -0.083 0.000 1.656 288 C HN 0.635 nan 8.230 nan 0.000 0.576 289 A N -0.811 122.044 122.820 0.058 0.000 2.195 289 A HA 0.192 4.512 4.320 -0.000 0.000 0.210 289 A C 0.854 178.322 177.584 -0.195 0.000 1.165 289 A CA 0.056 52.050 52.037 -0.071 0.000 0.806 289 A CB -0.525 18.396 19.000 -0.130 0.000 0.847 289 A HN 0.858 nan 8.150 nan 0.000 0.482 290 H N -0.014 119.035 119.070 -0.035 0.000 2.467 290 H HA 0.174 4.730 4.556 -0.000 0.000 0.331 290 H C -1.652 173.650 175.328 -0.043 0.000 1.120 290 H CA -1.603 54.424 56.048 -0.035 0.000 1.270 290 H CB 1.310 31.051 29.762 -0.035 0.000 1.466 290 H HN 0.131 nan 8.280 nan 0.000 0.504 291 P HA -0.153 nan 4.420 nan 0.000 0.220 291 P C 0.812 178.115 177.300 0.004 0.000 1.148 291 P CA 1.156 64.263 63.100 0.011 0.000 0.803 291 P CB 0.353 32.054 31.700 0.001 0.000 0.782 292 N N -0.449 118.264 118.700 0.021 0.000 2.336 292 N HA 0.007 4.747 4.740 -0.000 0.000 0.189 292 N C 0.336 175.826 175.510 -0.034 0.000 1.113 292 N CA 0.177 53.220 53.050 -0.013 0.000 0.858 292 N CB -0.126 38.353 38.487 -0.013 0.000 0.970 292 N HN 0.104 nan 8.380 nan 0.000 0.471 293 I N 1.841 122.399 120.570 -0.021 0.000 2.331 293 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 293 I C -0.040 176.027 176.117 -0.083 0.000 0.998 293 I CA -0.835 60.434 61.300 -0.052 0.000 1.267 293 I CB 1.410 39.389 38.000 -0.036 0.000 1.386 293 I HN -0.055 nan 8.210 nan 0.000 0.476 294 L N 8.538 129.697 121.223 -0.107 0.000 2.313 294 L HA 0.389 4.729 4.340 -0.000 0.000 0.273 294 L C -2.320 174.460 176.870 -0.150 0.000 1.028 294 L CA -1.536 53.208 54.840 -0.160 0.000 0.871 294 L CB 1.263 43.187 42.059 -0.224 0.000 1.242 294 L HN 0.327 nan 8.230 nan 0.000 0.434 295 P HA 0.266 nan 4.420 nan 0.000 0.290 295 P C -0.818 176.349 177.300 -0.222 0.000 1.276 295 P CA -0.272 62.655 63.100 -0.287 0.000 0.808 295 P CB 1.915 33.251 31.700 -0.608 0.000 0.966 296 S N 1.627 117.318 115.700 -0.016 0.000 2.667 296 S HA 0.738 5.207 4.470 -0.000 0.000 0.292 296 S C -0.460 174.332 174.600 0.321 0.000 1.126 296 S CA -0.673 57.650 58.200 0.206 0.000 0.881 296 S CB 1.277 64.729 63.200 0.420 0.000 1.132 296 S HN 0.329 nan 8.310 nan 0.000 0.492 297 S N 0.974 116.944 115.700 0.449 0.000 2.568 297 S HA 0.816 5.286 4.470 -0.000 0.000 0.302 297 S C -0.277 174.492 174.600 0.282 0.000 1.082 297 S CA -0.755 57.717 58.200 0.454 0.000 1.009 297 S CB 1.692 65.228 63.200 0.560 0.000 1.069 297 S HN 1.006 nan 8.310 nan 0.000 0.500 298 T N -0.037 114.652 114.554 0.224 0.000 2.934 298 T HA 0.321 4.671 4.350 -0.000 0.000 0.283 298 T C 0.984 175.724 174.700 0.067 0.000 1.005 298 T CA -0.862 61.297 62.100 0.100 0.000 1.041 298 T CB 0.676 69.582 68.868 0.064 0.000 1.042 298 T HN 0.576 nan 8.240 nan 0.000 0.505 299 N N 0.922 119.623 118.700 0.002 0.000 2.409 299 N HA -0.007 4.733 4.740 -0.000 0.000 0.179 299 N C -0.862 174.651 175.510 0.004 0.000 1.032 299 N CA 0.128 53.171 53.050 -0.011 0.000 0.898 299 N CB -1.517 36.940 38.487 -0.050 0.000 0.971 299 N HN 0.455 nan 8.380 nan 0.000 0.441 300 P HA -0.087 nan 4.420 nan 0.000 0.221 300 P C 0.614 178.016 177.300 0.170 0.000 1.145 300 P CA 1.444 64.580 63.100 0.060 0.000 0.795 300 P CB -0.280 31.412 31.700 -0.013 0.000 0.775 301 T N -3.594 111.037 114.554 0.129 0.000 3.107 301 T HA 0.244 4.594 4.350 -0.000 0.000 0.249 301 T C 0.666 175.399 174.700 0.054 0.000 1.096 301 T CA -0.146 61.994 62.100 0.067 0.000 1.012 301 T CB -0.492 68.372 68.868 -0.007 0.000 0.977 301 T HN -0.013 nan 8.240 nan 0.000 0.527 302 L N 3.199 124.448 121.223 0.043 0.000 2.298 302 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 302 L C -2.480 174.402 176.870 0.020 0.000 1.013 302 L CA -2.305 52.545 54.840 0.016 0.000 0.824 302 L CB 1.917 43.955 42.059 -0.036 0.000 1.221 302 L HN -0.008 nan 8.230 nan 0.000 0.418 303 P HA 0.126 nan 4.420 nan 0.000 0.292 303 P C -1.326 176.054 177.300 0.133 0.000 1.304 303 P CA -0.745 62.400 63.100 0.075 0.000 0.848 303 P CB 1.125 32.869 31.700 0.073 0.000 1.260 304 Y N 1.627 121.925 120.300 -0.003 0.000 2.650 304 Y HA 0.264 4.814 4.550 -0.000 0.000 0.342 304 Y C 0.347 176.249 175.900 0.004 0.000 1.110 304 Y CA 0.250 58.345 58.100 -0.009 0.000 1.438 304 Y CB -0.811 37.641 38.460 -0.014 0.000 1.181 304 Y HN 0.369 nan 8.280 nan 0.000 0.526 305 T N 2.499 117.010 114.554 -0.072 0.000 2.858 305 T HA 0.390 4.740 4.350 -0.000 0.000 0.285 305 T C 1.059 175.617 174.700 -0.238 0.000 1.052 305 T CA -0.853 61.137 62.100 -0.183 0.000 1.009 305 T CB 0.863 69.701 68.868 -0.050 0.000 1.241 305 T HN 0.578 nan 8.240 nan 0.000 0.542 306 L N 0.484 121.604 121.223 -0.171 0.000 2.131 306 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 306 L C 2.075 178.920 176.870 -0.042 0.000 1.092 306 L CA 1.155 55.922 54.840 -0.120 0.000 0.759 306 L CB -0.434 41.578 42.059 -0.080 0.000 0.903 306 L HN 0.665 nan 8.230 nan 0.000 0.435 307 N N -1.381 117.310 118.700 -0.015 0.000 2.280 307 N HA -0.004 4.736 4.740 -0.000 0.000 0.192 307 N C 1.531 177.078 175.510 0.061 0.000 1.109 307 N CA 0.387 53.448 53.050 0.019 0.000 0.855 307 N CB 0.396 38.889 38.487 0.010 0.000 0.974 307 N HN 0.223 nan 8.380 nan 0.000 0.482 308 T N 2.228 116.835 114.554 0.087 0.000 2.607 308 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 308 T C 2.012 176.815 174.700 0.171 0.000 1.049 308 T CA 0.853 63.045 62.100 0.153 0.000 1.162 308 T CB 0.052 69.028 68.868 0.180 0.000 0.863 308 T HN 0.112 nan 8.240 nan 0.000 0.424 309 I N 1.975 122.611 120.570 0.109 0.000 2.142 309 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 309 I C 2.308 178.478 176.117 0.089 0.000 1.078 309 I CA 1.466 62.808 61.300 0.069 0.000 1.343 309 I CB -1.339 36.698 38.000 0.062 0.000 1.046 309 I HN 0.317 nan 8.210 nan 0.000 0.405 310 D N 0.607 121.049 120.400 0.070 0.000 2.172 310 D HA -0.275 4.365 4.640 -0.000 0.000 0.196 310 D C 2.000 178.327 176.300 0.045 0.000 0.999 310 D CA 1.747 55.776 54.000 0.047 0.000 0.856 310 D CB -0.096 40.723 40.800 0.031 0.000 0.934 310 D HN 0.590 nan 8.370 nan 0.000 0.453 311 E N 0.225 120.464 120.200 0.065 0.000 2.107 311 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 311 E C 1.818 178.408 176.600 -0.017 0.000 0.982 311 E CA 0.736 57.147 56.400 0.017 0.000 0.809 311 E CB -0.011 29.693 29.700 0.006 0.000 0.756 311 E HN 0.330 nan 8.360 nan 0.000 0.459 312 H N 0.885 119.928 119.070 -0.045 0.000 2.387 312 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 312 H C 2.154 177.438 175.328 -0.073 0.000 1.090 312 H CA 1.787 57.796 56.048 -0.065 0.000 1.332 312 H CB -0.198 29.526 29.762 -0.064 0.000 1.386 312 H HN 0.146 nan 8.280 nan 0.000 0.516 313 L N 0.045 121.302 121.223 0.056 0.000 2.010 313 L HA -0.270 4.070 4.340 -0.000 0.000 0.219 313 L C 1.835 178.688 176.870 -0.029 0.000 1.077 313 L CA 1.764 56.607 54.840 0.005 0.000 0.773 313 L CB -0.397 41.668 42.059 0.010 0.000 0.892 313 L HN 0.339 nan 8.230 nan 0.000 0.436 314 D N -0.826 119.548 120.400 -0.043 0.000 2.249 314 D HA -0.092 4.547 4.640 -0.000 0.000 0.205 314 D C 2.225 178.462 176.300 -0.105 0.000 0.962 314 D CA 0.780 54.742 54.000 -0.063 0.000 0.860 314 D CB 0.139 40.905 40.800 -0.058 0.000 0.955 314 D HN 0.350 nan 8.370 nan 0.000 0.505 315 M N 0.687 120.203 119.600 -0.140 0.000 2.117 315 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 315 M C 1.962 178.140 176.300 -0.203 0.000 1.065 315 M CA 0.991 56.169 55.300 -0.203 0.000 1.114 315 M CB 0.061 32.484 32.600 -0.295 0.000 1.361 315 M HN -0.024 nan 8.290 nan 0.000 0.408 316 L N 1.200 122.333 121.223 -0.150 0.000 1.989 316 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 316 L C 2.325 179.135 176.870 -0.100 0.000 1.071 316 L CA 1.985 56.758 54.840 -0.111 0.000 0.749 316 L CB -1.124 40.880 42.059 -0.091 0.000 0.890 316 L HN 0.421 nan 8.230 nan 0.000 0.431 317 M N -1.035 118.517 119.600 -0.080 0.000 2.082 317 M HA -0.217 4.263 4.480 -0.000 0.000 0.258 317 M C 2.299 178.536 176.300 -0.104 0.000 1.071 317 M CA 1.700 56.973 55.300 -0.045 0.000 1.103 317 M CB -1.424 31.159 32.600 -0.028 0.000 1.307 317 M HN 0.124 nan 8.290 nan 0.000 0.409 318 V N 0.209 120.031 119.914 -0.153 0.000 2.324 318 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 318 V C 2.741 178.613 176.094 -0.370 0.000 1.060 318 V CA 2.058 64.231 62.300 -0.213 0.000 1.042 318 V CB -1.005 30.696 31.823 -0.204 0.000 0.650 318 V HN 0.709 nan 8.190 nan 0.000 0.450 319 C N 0.400 119.447 119.300 -0.422 0.000 2.413 319 C HA -0.198 4.262 4.460 -0.000 0.000 0.278 319 C C 2.522 177.042 174.990 -0.784 0.000 1.224 319 C CA 1.240 59.888 59.018 -0.617 0.000 1.732 319 C CB -1.292 26.031 27.740 -0.695 0.000 2.050 319 C HN 0.690 nan 8.230 nan 0.000 0.463 320 H N 0.048 118.936 119.070 -0.303 0.000 2.555 320 H HA 0.143 4.699 4.556 -0.000 0.000 0.283 320 H C 0.260 175.493 175.328 -0.158 0.000 1.037 320 H CA 0.744 56.661 56.048 -0.218 0.000 1.169 320 H CB -0.820 28.933 29.762 -0.014 0.000 1.375 320 H HN 0.687 nan 8.280 nan 0.000 0.582 321 H N -0.777 118.316 119.070 0.039 0.000 2.713 321 H HA -0.164 4.392 4.556 -0.000 0.000 0.311 321 H C 0.126 175.485 175.328 0.053 0.000 1.175 321 H CA 0.362 56.425 56.048 0.024 0.000 1.143 321 H CB -2.295 27.472 29.762 0.008 0.000 1.434 321 H HN 0.337 nan 8.280 nan 0.000 0.418 322 L N 0.446 121.746 121.223 0.128 0.000 2.421 322 L HA 0.333 4.673 4.340 -0.000 0.000 0.263 322 L C 1.029 177.955 176.870 0.094 0.000 1.122 322 L CA -0.289 54.636 54.840 0.141 0.000 0.804 322 L CB 0.869 43.052 42.059 0.205 0.000 1.150 322 L HN 0.022 nan 8.230 nan 0.000 0.457 323 D N 2.134 122.584 120.400 0.084 0.000 2.414 323 D HA 0.216 4.856 4.640 -0.000 0.000 0.232 323 D C -1.709 174.624 176.300 0.055 0.000 1.070 323 D CA -1.974 52.059 54.000 0.056 0.000 0.839 323 D CB 1.964 42.789 40.800 0.042 0.000 1.079 323 D HN 0.195 nan 8.370 nan 0.000 0.521 324 P HA -0.090 nan 4.420 nan 0.000 0.226 324 P C 0.381 177.702 177.300 0.034 0.000 1.146 324 P CA 0.706 63.829 63.100 0.039 0.000 0.773 324 P CB 0.744 32.458 31.700 0.023 0.000 0.772 325 D N -0.309 120.108 120.400 0.029 0.000 2.327 325 D HA 0.105 4.745 4.640 -0.000 0.000 0.205 325 D C 1.048 177.363 176.300 0.024 0.000 0.989 325 D CA 0.228 54.242 54.000 0.023 0.000 0.873 325 D CB 0.169 40.980 40.800 0.018 0.000 0.955 325 D HN 0.268 nan 8.370 nan 0.000 0.515 326 I N 1.809 122.396 120.570 0.028 0.000 2.363 326 I HA 0.058 4.228 4.170 -0.000 0.000 0.292 326 I C 1.648 177.783 176.117 0.030 0.000 1.075 326 I CA -0.501 60.812 61.300 0.022 0.000 1.333 326 I CB 1.551 39.561 38.000 0.017 0.000 1.415 326 I HN -0.143 nan 8.210 nan 0.000 0.502 327 A N 5.548 128.382 122.820 0.024 0.000 1.915 327 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 327 A C 2.039 179.643 177.584 0.034 0.000 1.198 327 A CA 1.919 53.974 52.037 0.030 0.000 0.647 327 A CB -0.386 18.627 19.000 0.021 0.000 0.825 327 A HN 0.751 nan 8.150 nan 0.000 0.456 328 E N 0.009 120.211 120.200 0.003 0.000 2.204 328 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 328 E C 1.431 177.996 176.600 -0.058 0.000 0.990 328 E CA 1.234 57.611 56.400 -0.038 0.000 0.821 328 E CB -0.247 29.403 29.700 -0.083 0.000 0.750 328 E HN 0.610 nan 8.360 nan 0.000 0.477 329 D N -0.981 119.424 120.400 0.009 0.000 2.234 329 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 329 D C 1.828 178.329 176.300 0.334 0.000 0.962 329 D CA 1.015 55.085 54.000 0.118 0.000 0.855 329 D CB 0.232 41.097 40.800 0.108 0.000 0.951 329 D HN 0.261 nan 8.370 nan 0.000 0.500 330 V N -2.195 117.843 119.914 0.208 0.000 3.125 330 V HA 0.312 4.431 4.120 -0.000 0.000 0.249 330 V C 2.174 178.389 176.094 0.202 0.000 1.113 330 V CA 0.753 63.164 62.300 0.185 0.000 1.106 330 V CB -0.317 31.565 31.823 0.099 0.000 0.768 330 V HN 0.036 nan 8.190 nan 0.000 0.468 331 A N 1.989 124.926 122.820 0.195 0.000 1.948 331 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 331 A C 1.756 179.491 177.584 0.252 0.000 1.177 331 A CA 2.064 54.202 52.037 0.169 0.000 0.636 331 A CB -0.978 18.089 19.000 0.112 0.000 0.815 331 A HN 1.063 nan 8.150 nan 0.000 0.449 332 F N -0.703 119.257 119.950 0.017 0.000 2.843 332 F HA 0.698 5.225 4.527 -0.000 0.000 0.290 332 F C 1.160 176.961 175.800 0.001 0.000 1.221 332 F CA -1.006 56.999 58.000 0.009 0.000 1.413 332 F CB -1.364 37.637 39.000 0.003 0.000 1.019 332 F HN 0.153 nan 8.300 nan 0.000 0.512 333 A N 0.704 123.520 122.820 -0.006 0.000 1.919 333 A HA 0.076 4.396 4.320 -0.000 0.000 0.211 333 A C 2.015 179.553 177.584 -0.076 0.000 1.310 333 A CA 0.425 52.392 52.037 -0.117 0.000 0.651 333 A CB -0.518 18.464 19.000 -0.030 0.000 0.996 333 A HN 0.377 nan 8.150 nan 0.000 0.479 334 E N 0.895 121.093 120.200 -0.004 0.000 2.463 334 E HA -0.120 4.230 4.350 -0.000 0.000 0.201 334 E C 1.959 178.548 176.600 -0.018 0.000 1.045 334 E CA 1.090 57.496 56.400 0.010 0.000 0.872 334 E CB -0.119 29.620 29.700 0.064 0.000 0.797 334 E HN 0.729 nan 8.360 nan 0.000 0.538 335 S N -0.035 115.649 115.700 -0.027 0.000 2.458 335 S HA 0.026 4.496 4.470 -0.000 0.000 0.223 335 S C 1.893 176.392 174.600 -0.168 0.000 1.019 335 S CA 0.059 58.217 58.200 -0.070 0.000 0.937 335 S CB 0.262 63.499 63.200 0.062 0.000 0.788 335 S HN 0.069 nan 8.310 nan 0.000 0.511 336 R N 0.099 120.494 120.500 -0.174 0.000 2.206 336 R HA 0.442 4.782 4.340 -0.000 0.000 0.198 336 R C -0.245 175.938 176.300 -0.196 0.000 0.986 336 R CA 0.254 56.230 56.100 -0.206 0.000 1.029 336 R CB 0.228 30.352 30.300 -0.293 0.000 0.966 336 R HN 0.397 nan 8.270 nan 0.000 0.487 337 I N 2.252 122.717 120.570 -0.174 0.000 2.337 337 I HA 0.283 4.453 4.170 -0.000 0.000 0.285 337 I C -0.792 175.233 176.117 -0.155 0.000 1.041 337 I CA -0.396 60.805 61.300 -0.165 0.000 1.199 337 I CB 1.415 39.348 38.000 -0.112 0.000 1.370 337 I HN -0.065 nan 8.210 nan 0.000 0.470 338 R N 4.770 125.158 120.500 -0.187 0.000 2.476 338 R HA 0.384 4.724 4.340 -0.000 0.000 0.305 338 R C 0.933 177.143 176.300 -0.150 0.000 0.965 338 R CA -0.797 55.214 56.100 -0.148 0.000 0.867 338 R CB 2.179 32.335 30.300 -0.240 0.000 1.176 338 R HN 0.481 nan 8.270 nan 0.000 0.447 339 R N 1.904 122.342 120.500 -0.105 0.000 2.117 339 R HA -0.229 4.111 4.340 -0.000 0.000 0.243 339 R C 0.591 176.739 176.300 -0.254 0.000 1.143 339 R CA 1.956 57.944 56.100 -0.186 0.000 0.968 339 R CB 0.247 30.518 30.300 -0.048 0.000 0.863 339 R HN 0.589 nan 8.270 nan 0.000 0.444 340 E N -0.454 119.683 120.200 -0.105 0.000 2.038 340 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 340 E C 2.035 178.564 176.600 -0.119 0.000 1.000 340 E CA 2.387 58.743 56.400 -0.073 0.000 0.803 340 E CB -0.331 29.398 29.700 0.047 0.000 0.750 340 E HN 0.591 nan 8.360 nan 0.000 0.448 341 T N -1.049 113.432 114.554 -0.121 0.000 2.904 341 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 341 T C 2.021 176.612 174.700 -0.181 0.000 1.059 341 T CA 0.717 62.746 62.100 -0.119 0.000 1.137 341 T CB -0.360 68.454 68.868 -0.090 0.000 0.879 341 T HN 0.043 nan 8.240 nan 0.000 0.467 342 I N 1.981 122.394 120.570 -0.262 0.000 2.226 342 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 342 I C 3.207 179.095 176.117 -0.382 0.000 1.100 342 I CA 1.333 62.441 61.300 -0.321 0.000 1.374 342 I CB -0.630 37.124 38.000 -0.410 0.000 1.057 342 I HN 0.341 nan 8.210 nan 0.000 0.413 343 A N 0.724 123.218 122.820 -0.544 0.000 1.898 343 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 343 A C 2.546 180.044 177.584 -0.143 0.000 1.181 343 A CA 1.725 53.530 52.037 -0.387 0.000 0.620 343 A CB -0.750 18.042 19.000 -0.348 0.000 0.819 343 A HN 0.429 nan 8.150 nan 0.000 0.442 344 A N -0.245 122.488 122.820 -0.145 0.000 1.902 344 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 344 A C 2.002 179.494 177.584 -0.152 0.000 1.181 344 A CA 1.752 53.727 52.037 -0.103 0.000 0.623 344 A CB -0.590 18.361 19.000 -0.081 0.000 0.818 344 A HN 0.683 nan 8.150 nan 0.000 0.443 345 E N -0.021 120.045 120.200 -0.223 0.000 2.114 345 E HA -0.307 4.043 4.350 -0.000 0.000 0.199 345 E C 1.259 177.724 176.600 -0.225 0.000 1.008 345 E CA 1.735 57.897 56.400 -0.397 0.000 0.810 345 E CB -0.210 29.302 29.700 -0.313 0.000 0.739 345 E HN 0.555 nan 8.360 nan 0.000 0.456 346 D N -0.154 120.207 120.400 -0.066 0.000 2.097 346 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 346 D C 2.046 178.389 176.300 0.072 0.000 0.989 346 D CA 1.304 55.332 54.000 0.046 0.000 0.827 346 D CB -0.217 40.627 40.800 0.072 0.000 0.966 346 D HN 0.122 nan 8.370 nan 0.000 0.456 347 V N 0.741 120.667 119.914 0.021 0.000 2.358 347 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 347 V C 2.572 178.675 176.094 0.015 0.000 1.047 347 V CA 1.042 63.364 62.300 0.037 0.000 1.035 347 V CB -0.501 31.334 31.823 0.020 0.000 0.658 347 V HN 0.201 nan 8.190 nan 0.000 0.452 348 L N -0.797 120.380 121.223 -0.077 0.000 2.187 348 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 348 L C 2.444 179.257 176.870 -0.094 0.000 1.100 348 L CA 1.658 56.439 54.840 -0.099 0.000 0.765 348 L CB -0.671 41.263 42.059 -0.210 0.000 0.904 348 L HN 0.425 nan 8.230 nan 0.000 0.437 349 H N -1.158 117.843 119.070 -0.115 0.000 2.363 349 H HA -0.168 4.388 4.556 -0.000 0.000 0.301 349 H C 1.933 177.185 175.328 -0.127 0.000 1.074 349 H CA 1.585 57.573 56.048 -0.100 0.000 1.354 349 H CB 0.181 29.884 29.762 -0.098 0.000 1.397 349 H HN 0.182 nan 8.280 nan 0.000 0.516 350 D N -0.131 120.365 120.400 0.159 0.000 2.218 350 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 350 D C 1.605 177.986 176.300 0.135 0.000 0.976 350 D CA 0.680 54.810 54.000 0.217 0.000 0.853 350 D CB 0.027 40.979 40.800 0.254 0.000 0.939 350 D HN 0.331 nan 8.370 nan 0.000 0.481 351 L N -1.470 119.806 121.223 0.087 0.000 2.509 351 L HA 0.223 4.563 4.340 -0.000 0.000 0.222 351 L C 1.554 178.469 176.870 0.073 0.000 1.123 351 L CA 0.521 55.411 54.840 0.083 0.000 0.856 351 L CB 0.026 42.123 42.059 0.062 0.000 0.985 351 L HN 0.228 nan 8.230 nan 0.000 0.456 352 G N -0.398 108.424 108.800 0.037 0.000 2.132 352 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.234 352 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.234 352 G C 0.894 175.811 174.900 0.028 0.000 0.989 352 G CA 0.383 45.501 45.100 0.028 0.000 0.676 352 G HN 0.395 nan 8.290 nan 0.000 0.522 353 A N -0.890 121.958 122.820 0.047 0.000 1.935 353 A HA 0.624 4.944 4.320 -0.000 0.000 0.214 353 A C 0.692 178.347 177.584 0.118 0.000 1.178 353 A CA 0.852 52.943 52.037 0.090 0.000 0.640 353 A CB 0.036 19.120 19.000 0.140 0.000 0.825 353 A HN 0.604 nan 8.150 nan 0.000 0.447 354 F N 0.033 119.818 119.950 -0.276 0.000 2.415 354 F HA 0.409 4.936 4.527 -0.000 0.000 0.348 354 F C 1.160 176.780 175.800 -0.301 0.000 1.119 354 F CA -0.751 57.012 58.000 -0.395 0.000 1.069 354 F CB 1.940 40.383 39.000 -0.929 0.000 1.124 354 F HN -0.014 nan 8.300 nan 0.000 0.472 355 S N 2.621 118.278 115.700 -0.072 0.000 2.511 355 S HA 0.330 4.800 4.470 -0.000 0.000 0.214 355 S C -0.146 174.464 174.600 0.016 0.000 0.997 355 S CA 0.051 58.227 58.200 -0.040 0.000 0.908 355 S CB 0.209 63.359 63.200 -0.083 0.000 0.803 355 S HN 0.261 nan 8.310 nan 0.000 0.504 356 L N 1.246 122.525 121.223 0.093 0.000 2.376 356 L HA 0.593 4.933 4.340 -0.000 0.000 0.258 356 L C -0.250 176.799 176.870 0.300 0.000 1.013 356 L CA -0.377 54.552 54.840 0.148 0.000 0.822 356 L CB 1.971 44.072 42.059 0.069 0.000 1.388 356 L HN 0.035 nan 8.230 nan 0.000 0.413 357 T N -2.070 112.624 114.554 0.233 0.000 2.876 357 T HA 0.932 5.282 4.350 -0.000 0.000 0.289 357 T C -0.439 174.359 174.700 0.163 0.000 1.014 357 T CA -0.532 61.684 62.100 0.194 0.000 0.986 357 T CB 1.833 70.747 68.868 0.077 0.000 1.021 357 T HN 0.765 nan 8.240 nan 0.000 0.458 358 S N 0.735 116.514 115.700 0.132 0.000 2.776 358 S HA 0.708 5.178 4.470 -0.000 0.000 0.292 358 S C 0.923 175.528 174.600 0.008 0.000 1.187 358 S CA -0.077 58.179 58.200 0.095 0.000 0.834 358 S CB 1.162 64.460 63.200 0.163 0.000 1.199 358 S HN 1.127 nan 8.310 nan 0.000 0.514 359 S N -0.028 115.643 115.700 -0.048 0.000 2.433 359 S HA 0.254 4.724 4.470 -0.000 0.000 0.216 359 S C 0.232 174.706 174.600 -0.209 0.000 1.031 359 S CA 1.124 59.258 58.200 -0.111 0.000 0.931 359 S CB -0.752 62.381 63.200 -0.112 0.000 0.875 359 S HN 1.220 nan 8.310 nan 0.000 0.553 360 D N 1.688 121.888 120.400 -0.333 0.000 2.813 360 D HA -0.128 4.512 4.640 -0.000 0.000 0.241 360 D C -0.380 175.765 176.300 -0.258 0.000 1.071 360 D CA 0.698 54.358 54.000 -0.568 0.000 0.747 360 D CB -1.884 38.541 40.800 -0.626 0.000 1.077 360 D HN 0.673 nan 8.370 nan 0.000 0.436 361 S N 0.956 116.564 115.700 -0.153 0.000 2.885 361 S HA 0.006 4.476 4.470 -0.000 0.000 0.334 361 S C 1.038 175.522 174.600 -0.194 0.000 1.224 361 S CA 1.017 59.128 58.200 -0.149 0.000 1.080 361 S CB 0.850 63.964 63.200 -0.143 0.000 0.801 361 S HN 0.470 nan 8.310 nan 0.000 0.510 362 Q N 0.128 119.804 119.800 -0.206 0.000 2.468 362 Q HA -0.275 4.065 4.340 -0.000 0.000 0.256 362 Q C 0.254 176.050 176.000 -0.341 0.000 0.984 362 Q CA 1.051 56.720 55.803 -0.223 0.000 1.110 362 Q CB -2.041 26.614 28.738 -0.138 0.000 1.527 362 Q HN 1.265 nan 8.270 nan 0.000 0.535 363 A N 0.167 122.720 122.820 -0.446 0.000 3.453 363 A HA 0.572 4.892 4.320 -0.000 0.000 0.262 363 A C 0.403 177.749 177.584 -0.395 0.000 1.026 363 A CA 0.126 51.834 52.037 -0.549 0.000 0.938 363 A CB 0.448 18.826 19.000 -1.037 0.000 1.246 363 A HN 0.339 nan 8.150 nan 0.000 0.546 364 M N -1.199 118.206 119.600 -0.324 0.000 2.769 364 M HA -0.153 4.327 4.480 -0.000 0.000 0.222 364 M C 0.257 176.425 176.300 -0.221 0.000 0.471 364 M CA 1.020 56.162 55.300 -0.264 0.000 0.713 364 M CB -1.441 31.035 32.600 -0.208 0.000 2.645 364 M HN 1.241 nan 8.290 nan 0.000 0.688 365 G N 0.478 109.141 108.800 -0.227 0.000 2.632 365 G HA2 0.712 4.672 3.960 -0.000 0.000 0.292 365 G HA3 0.712 4.672 3.960 -0.000 0.000 0.292 365 G C -1.371 173.425 174.900 -0.172 0.000 1.465 365 G CA -1.098 43.889 45.100 -0.188 0.000 0.824 365 G HN 0.247 nan 8.290 nan 0.000 0.509 366 R N 1.613 122.028 120.500 -0.142 0.000 2.320 366 R HA 0.381 4.721 4.340 -0.000 0.000 0.319 366 R C 1.008 177.238 176.300 -0.116 0.000 0.969 366 R CA -0.737 55.284 56.100 -0.131 0.000 0.857 366 R CB 2.056 32.279 30.300 -0.129 0.000 1.160 366 R HN 0.332 nan 8.270 nan 0.000 0.491 367 V N 2.860 122.707 119.914 -0.111 0.000 2.453 367 V HA -0.179 3.941 4.120 -0.000 0.000 0.252 367 V C 1.475 177.523 176.094 -0.078 0.000 1.068 367 V CA 2.613 64.856 62.300 -0.095 0.000 1.070 367 V CB -0.109 31.661 31.823 -0.088 0.000 0.664 367 V HN 0.993 nan 8.190 nan 0.000 0.461 368 G N -1.399 107.354 108.800 -0.078 0.000 3.284 368 G HA2 0.116 4.076 3.960 -0.000 0.000 0.236 368 G HA3 0.116 4.076 3.960 -0.000 0.000 0.236 368 G C 0.762 175.620 174.900 -0.069 0.000 1.158 368 G CA 0.126 45.188 45.100 -0.064 0.000 0.774 368 G HN 0.623 nan 8.290 nan 0.000 0.545 369 E N 0.028 120.173 120.200 -0.091 0.000 2.734 369 E HA 0.150 4.500 4.350 -0.000 0.000 0.211 369 E C 1.405 177.937 176.600 -0.113 0.000 0.991 369 E CA -0.230 56.112 56.400 -0.097 0.000 1.065 369 E CB 1.124 30.756 29.700 -0.113 0.000 1.047 369 E HN 0.193 nan 8.360 nan 0.000 0.470 370 V N 0.745 120.582 119.914 -0.130 0.000 2.307 370 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 370 V C 2.130 178.040 176.094 -0.308 0.000 1.045 370 V CA 1.505 63.704 62.300 -0.168 0.000 1.024 370 V CB -0.241 31.502 31.823 -0.132 0.000 0.651 370 V HN 0.364 nan 8.190 nan 0.000 0.449 371 I N -0.333 119.997 120.570 -0.401 0.000 2.233 371 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 371 I C 2.441 178.396 176.117 -0.270 0.000 1.093 371 I CA 1.489 62.415 61.300 -0.624 0.000 1.380 371 I CB -0.343 37.366 38.000 -0.485 0.000 1.067 371 I HN 0.284 nan 8.210 nan 0.000 0.413 372 L N 1.083 122.232 121.223 -0.122 0.000 2.013 372 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 372 L C 2.818 179.675 176.870 -0.022 0.000 1.073 372 L CA 1.782 56.608 54.840 -0.023 0.000 0.753 372 L CB -0.268 41.787 42.059 -0.007 0.000 0.890 372 L HN 0.145 nan 8.230 nan 0.000 0.432 373 R N -1.209 119.244 120.500 -0.079 0.000 2.148 373 R HA -0.081 4.259 4.340 -0.000 0.000 0.223 373 R C 2.106 178.348 176.300 -0.096 0.000 1.088 373 R CA 1.563 57.623 56.100 -0.066 0.000 0.985 373 R CB -0.448 29.811 30.300 -0.069 0.000 0.880 373 R HN 0.415 nan 8.270 nan 0.000 0.451 374 T N -0.034 114.402 114.554 -0.197 0.000 2.746 374 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 374 T C 1.252 175.781 174.700 -0.284 0.000 1.039 374 T CA 1.308 63.255 62.100 -0.256 0.000 1.142 374 T CB -0.196 68.449 68.868 -0.371 0.000 0.866 374 T HN 0.442 nan 8.240 nan 0.000 0.444 375 W N 1.511 122.805 121.300 -0.011 0.000 2.436 375 W HA 0.003 4.663 4.660 -0.000 0.000 0.284 375 W C 2.648 179.124 176.519 -0.072 0.000 1.225 375 W CA 0.049 57.361 57.345 -0.054 0.000 1.271 375 W CB -0.233 29.203 29.460 -0.040 0.000 1.114 375 W HN 0.301 nan 8.180 nan 0.000 0.559 376 Q N 0.030 119.905 119.800 0.125 0.000 2.124 376 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 376 Q C 2.128 178.182 176.000 0.089 0.000 0.977 376 Q CA 1.653 57.509 55.803 0.089 0.000 0.850 376 Q CB -0.501 28.262 28.738 0.043 0.000 0.901 376 Q HN 0.198 nan 8.270 nan 0.000 0.429 377 V N 0.934 120.862 119.914 0.023 0.000 2.295 377 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 377 V C 2.307 178.362 176.094 -0.064 0.000 1.049 377 V CA 1.840 64.155 62.300 0.024 0.000 1.024 377 V CB -1.050 30.812 31.823 0.064 0.000 0.648 377 V HN 0.402 nan 8.190 nan 0.000 0.447 378 A N -0.260 122.353 122.820 -0.346 0.000 1.917 378 A HA -0.346 3.974 4.320 -0.000 0.000 0.219 378 A C 2.104 179.608 177.584 -0.133 0.000 1.182 378 A CA 2.623 54.299 52.037 -0.602 0.000 0.633 378 A CB -0.909 17.653 19.000 -0.731 0.000 0.819 378 A HN 0.818 nan 8.150 nan 0.000 0.448 379 H N -0.667 118.360 119.070 -0.072 0.000 2.270 379 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 379 H C 2.231 177.558 175.328 -0.003 0.000 1.077 379 H CA 1.931 57.970 56.048 -0.014 0.000 1.294 379 H CB -0.049 29.718 29.762 0.008 0.000 1.371 379 H HN 0.233 nan 8.280 nan 0.000 0.491 380 R N -0.217 120.290 120.500 0.013 0.000 2.127 380 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 380 R C 2.163 178.435 176.300 -0.047 0.000 1.134 380 R CA 1.194 57.274 56.100 -0.033 0.000 0.975 380 R CB -0.311 30.035 30.300 0.076 0.000 0.865 380 R HN 0.484 nan 8.270 nan 0.000 0.447 381 M N 0.222 119.813 119.600 -0.015 0.000 2.236 381 M HA -0.062 4.418 4.480 -0.000 0.000 0.266 381 M C 2.102 178.402 176.300 -0.001 0.000 1.070 381 M CA 1.166 56.481 55.300 0.025 0.000 1.137 381 M CB -0.649 32.009 32.600 0.097 0.000 1.378 381 M HN 0.043 nan 8.290 nan 0.000 0.426 382 K N 0.433 120.808 120.400 -0.042 0.000 2.025 382 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 382 K C 1.855 178.418 176.600 -0.062 0.000 1.049 382 K CA 1.235 57.503 56.287 -0.031 0.000 0.933 382 K CB 0.064 32.544 32.500 -0.033 0.000 0.714 382 K HN 0.075 nan 8.250 nan 0.000 0.438 383 V N 1.663 121.488 119.914 -0.148 0.000 2.287 383 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 383 V C 2.327 178.384 176.094 -0.062 0.000 1.053 383 V CA 2.014 64.230 62.300 -0.140 0.000 1.027 383 V CB -0.454 31.221 31.823 -0.248 0.000 0.646 383 V HN 0.450 nan 8.190 nan 0.000 0.447 384 Q N -0.751 119.024 119.800 -0.042 0.000 2.163 384 Q HA 0.013 4.353 4.340 -0.000 0.000 0.198 384 Q C 2.166 178.171 176.000 0.008 0.000 0.954 384 Q CA 0.884 56.683 55.803 -0.007 0.000 0.851 384 Q CB 0.055 28.799 28.738 0.010 0.000 0.928 384 Q HN 0.592 nan 8.270 nan 0.000 0.459 385 R N -0.404 120.105 120.500 0.016 0.000 2.404 385 R HA 0.273 4.613 4.340 -0.000 0.000 0.237 385 R C 0.684 177.002 176.300 0.030 0.000 0.907 385 R CA 0.440 56.557 56.100 0.029 0.000 1.063 385 R CB 1.154 31.482 30.300 0.048 0.000 1.134 385 R HN 0.192 nan 8.270 nan 0.000 0.529 386 G N 1.664 110.477 108.800 0.022 0.000 2.642 386 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.231 386 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.231 386 G C -0.278 174.649 174.900 0.045 0.000 1.338 386 G CA -0.433 44.682 45.100 0.025 0.000 0.883 386 G HN 0.421 nan 8.290 nan 0.000 0.570 387 A N -0.555 122.292 122.820 0.045 0.000 2.445 387 A HA 0.592 4.912 4.320 -0.000 0.000 0.242 387 A C 0.949 178.579 177.584 0.077 0.000 1.075 387 A CA 0.275 52.351 52.037 0.064 0.000 0.777 387 A CB 0.042 19.072 19.000 0.049 0.000 1.013 387 A HN 1.229 nan 8.150 nan 0.000 0.493 388 L N 1.505 122.797 121.223 0.115 0.000 2.436 388 L HA 0.239 4.579 4.340 -0.000 0.000 0.265 388 L C 1.809 178.716 176.870 0.060 0.000 1.168 388 L CA 0.009 54.924 54.840 0.126 0.000 0.815 388 L CB 0.734 42.937 42.059 0.240 0.000 1.109 388 L HN 0.899 nan 8.230 nan 0.000 0.462 389 A N 1.536 124.374 122.820 0.031 0.000 2.076 389 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 389 A C 1.774 179.310 177.584 -0.081 0.000 1.160 389 A CA 1.457 53.484 52.037 -0.016 0.000 0.653 389 A CB -0.391 18.600 19.000 -0.014 0.000 0.801 389 A HN 0.880 nan 8.150 nan 0.000 0.455 390 E N 0.294 120.400 120.200 -0.157 0.000 2.474 390 E HA 0.054 4.404 4.350 -0.000 0.000 0.194 390 E C 0.165 176.600 176.600 -0.275 0.000 1.041 390 E CA -0.100 56.064 56.400 -0.393 0.000 0.874 390 E CB 0.158 29.220 29.700 -1.063 0.000 0.914 390 E HN 0.463 nan 8.360 nan 0.000 0.498 391 E N 0.780 120.944 120.200 -0.059 0.000 2.415 391 E HA 0.070 4.420 4.350 -0.000 0.000 0.262 391 E C -0.235 176.365 176.600 0.001 0.000 1.038 391 E CA 0.513 56.935 56.400 0.037 0.000 0.921 391 E CB 1.225 30.974 29.700 0.082 0.000 0.950 391 E HN -0.101 nan 8.360 nan 0.000 0.438 392 T N 0.608 115.178 114.554 0.027 0.000 2.886 392 T HA 0.576 4.926 4.350 -0.000 0.000 0.292 392 T C -0.238 174.479 174.700 0.027 0.000 1.012 392 T CA 0.439 62.548 62.100 0.015 0.000 0.982 392 T CB 1.118 69.992 68.868 0.011 0.000 1.018 392 T HN 0.714 nan 8.240 nan 0.000 0.451 393 G N 3.026 111.835 108.800 0.014 0.000 2.828 393 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.463 393 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.463 393 G C -0.493 174.411 174.900 0.006 0.000 1.394 393 G CA -0.276 44.831 45.100 0.011 0.000 0.862 393 G HN 0.731 nan 8.290 nan 0.000 0.540 394 D N 2.013 122.408 120.400 -0.009 0.000 2.767 394 D HA 0.248 4.888 4.640 -0.000 0.000 0.241 394 D C 0.643 176.930 176.300 -0.021 0.000 1.187 394 D CA 0.293 54.276 54.000 -0.027 0.000 0.999 394 D CB -0.814 39.950 40.800 -0.061 0.000 1.042 394 D HN 0.623 nan 8.370 nan 0.000 0.510 395 N N -0.847 117.866 118.700 0.022 0.000 3.039 395 N HA 0.195 4.935 4.740 -0.000 0.000 0.257 395 N C -0.782 174.781 175.510 0.087 0.000 1.497 395 N CA -0.633 52.454 53.050 0.061 0.000 0.861 395 N CB 1.255 39.782 38.487 0.066 0.000 1.479 395 N HN -0.193 nan 8.380 nan 0.000 0.547 396 D N -0.268 120.197 120.400 0.109 0.000 2.501 396 D HA 0.112 4.752 4.640 -0.000 0.000 0.226 396 D C 0.258 176.618 176.300 0.099 0.000 1.198 396 D CA -0.223 53.844 54.000 0.111 0.000 0.830 396 D CB 0.015 40.881 40.800 0.109 0.000 1.014 396 D HN 0.364 nan 8.370 nan 0.000 0.496 397 N N 0.923 119.677 118.700 0.090 0.000 2.060 397 N HA -0.206 4.534 4.740 -0.000 0.000 0.195 397 N C 1.416 176.972 175.510 0.076 0.000 1.028 397 N CA 0.847 53.937 53.050 0.068 0.000 0.861 397 N CB -0.472 38.058 38.487 0.071 0.000 1.029 397 N HN 0.245 nan 8.380 nan 0.000 0.428 398 F N 1.679 121.639 119.950 0.017 0.000 2.134 398 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 398 F C 2.487 178.309 175.800 0.037 0.000 1.097 398 F CA 1.241 59.230 58.000 -0.017 0.000 1.264 398 F CB -0.199 38.784 39.000 -0.028 0.000 1.001 398 F HN -0.058 nan 8.300 nan 0.000 0.479 399 R N -0.160 120.375 120.500 0.057 0.000 2.120 399 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 399 R C 1.991 178.393 176.300 0.171 0.000 1.123 399 R CA 1.664 57.834 56.100 0.117 0.000 0.975 399 R CB -0.472 29.943 30.300 0.191 0.000 0.866 399 R HN 0.293 nan 8.270 nan 0.000 0.446 400 V N 1.188 121.184 119.914 0.136 0.000 2.358 400 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 400 V C 2.075 178.303 176.094 0.222 0.000 1.047 400 V CA 1.873 64.341 62.300 0.280 0.000 1.035 400 V CB -0.325 31.553 31.823 0.093 0.000 0.658 400 V HN 0.362 nan 8.190 nan 0.000 0.452 401 K N 0.005 120.387 120.400 -0.030 0.000 2.057 401 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 401 K C 2.349 178.914 176.600 -0.059 0.000 1.050 401 K CA 1.439 57.688 56.287 -0.063 0.000 0.935 401 K CB -0.252 32.123 32.500 -0.209 0.000 0.715 401 K HN 0.346 nan 8.250 nan 0.000 0.439 402 R N 0.275 120.575 120.500 -0.334 0.000 2.081 402 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 402 R C 1.742 177.979 176.300 -0.104 0.000 1.131 402 R CA 1.622 57.579 56.100 -0.239 0.000 0.960 402 R CB -0.271 29.804 30.300 -0.376 0.000 0.856 402 R HN 0.191 nan 8.270 nan 0.000 0.436 403 Y N 0.194 120.428 120.300 -0.109 0.000 2.337 403 Y HA -0.026 4.524 4.550 -0.000 0.000 0.293 403 Y C 2.126 177.834 175.900 -0.321 0.000 1.123 403 Y CA 1.056 59.028 58.100 -0.214 0.000 1.201 403 Y CB -0.041 38.202 38.460 -0.362 0.000 1.011 403 Y HN 0.099 nan 8.280 nan 0.000 0.545 404 I N -0.555 119.994 120.570 -0.035 0.000 2.394 404 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 404 I C 2.285 178.181 176.117 -0.368 0.000 1.136 404 I CA 1.071 62.241 61.300 -0.216 0.000 1.425 404 I CB -0.110 37.989 38.000 0.166 0.000 1.079 404 I HN 0.194 nan 8.210 nan 0.000 0.425 405 A N 0.633 123.379 122.820 -0.122 0.000 2.019 405 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 405 A C 2.188 179.691 177.584 -0.135 0.000 1.164 405 A CA 1.434 53.413 52.037 -0.095 0.000 0.644 405 A CB -0.416 18.564 19.000 -0.034 0.000 0.805 405 A HN 0.404 nan 8.150 nan 0.000 0.449 406 K N -1.274 119.045 120.400 -0.134 0.000 2.147 406 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 406 K C 1.140 177.774 176.600 0.055 0.000 1.049 406 K CA 1.764 58.033 56.287 -0.030 0.000 0.936 406 K CB -0.273 32.232 32.500 0.008 0.000 0.722 406 K HN 0.910 nan 8.250 nan 0.000 0.446 407 Y N -1.287 119.018 120.300 0.007 0.000 2.660 407 Y HA 0.290 4.840 4.550 -0.000 0.000 0.254 407 Y C 1.013 176.958 175.900 0.075 0.000 1.176 407 Y CA -0.234 57.887 58.100 0.035 0.000 1.195 407 Y CB -0.244 38.223 38.460 0.011 0.000 1.190 407 Y HN -0.057 nan 8.280 nan 0.000 0.535 408 T N -2.935 111.567 114.554 -0.087 0.000 3.216 408 T HA 0.123 4.473 4.350 -0.000 0.000 0.167 408 T C 1.270 175.986 174.700 0.028 0.000 0.905 408 T CA 0.579 62.676 62.100 -0.005 0.000 1.042 408 T CB -0.768 68.069 68.868 -0.051 0.000 1.787 408 T HN 0.096 nan 8.240 nan 0.000 0.355 409 I N 3.045 123.620 120.570 0.010 0.000 2.226 409 I HA -0.037 4.133 4.170 -0.000 0.000 0.245 409 I C 1.904 177.986 176.117 -0.058 0.000 1.100 409 I CA 1.427 62.718 61.300 -0.016 0.000 1.374 409 I CB -0.775 37.165 38.000 -0.100 0.000 1.057 409 I HN 0.272 nan 8.210 nan 0.000 0.413 410 N N 0.742 119.394 118.700 -0.078 0.000 2.120 410 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 410 N C -0.753 174.724 175.510 -0.055 0.000 1.024 410 N CA 1.686 54.686 53.050 -0.083 0.000 0.852 410 N CB -1.844 36.591 38.487 -0.087 0.000 1.003 410 N HN 0.317 nan 8.380 nan 0.000 0.424 411 P HA -0.007 nan 4.420 nan 0.000 0.218 411 P C 0.964 178.294 177.300 0.050 0.000 1.149 411 P CA 1.259 64.385 63.100 0.044 0.000 0.817 411 P CB 0.014 31.771 31.700 0.096 0.000 0.785 412 A N -0.828 122.003 122.820 0.019 0.000 1.929 412 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 412 A C 2.143 179.718 177.584 -0.014 0.000 1.176 412 A CA 1.216 53.252 52.037 -0.002 0.000 0.628 412 A CB -1.529 17.475 19.000 0.007 0.000 0.816 412 A HN 0.106 nan 8.150 nan 0.000 0.444 413 L N -0.780 120.424 121.223 -0.032 0.000 2.056 413 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 413 L C 2.729 179.553 176.870 -0.077 0.000 1.078 413 L CA 1.665 56.476 54.840 -0.048 0.000 0.749 413 L CB -0.766 41.251 42.059 -0.072 0.000 0.901 413 L HN 0.320 nan 8.230 nan 0.000 0.433 414 T N -2.134 112.355 114.554 -0.109 0.000 2.788 414 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 414 T C 1.413 175.936 174.700 -0.295 0.000 1.044 414 T CA 1.137 63.109 62.100 -0.214 0.000 1.139 414 T CB -0.215 68.477 68.868 -0.293 0.000 0.867 414 T HN 0.349 nan 8.240 nan 0.000 0.454 415 H N -0.325 118.704 119.070 -0.069 0.000 2.505 415 H HA 0.350 4.906 4.556 -0.000 0.000 0.286 415 H C 1.599 176.882 175.328 -0.076 0.000 1.072 415 H CA 0.293 56.305 56.048 -0.061 0.000 1.141 415 H CB 0.116 29.843 29.762 -0.057 0.000 1.550 415 H HN 0.484 nan 8.280 nan 0.000 0.547 416 G N 2.368 111.169 108.800 0.000 0.000 2.249 416 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.273 416 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.273 416 G C 0.885 175.830 174.900 0.075 0.000 1.036 416 G CA 0.765 45.888 45.100 0.038 0.000 0.824 416 G HN 0.639 nan 8.290 nan 0.000 0.504 417 I N -4.198 116.344 120.570 -0.047 0.000 4.147 417 I HA 0.661 4.831 4.170 -0.000 0.000 0.329 417 I C 1.888 177.901 176.117 -0.174 0.000 1.424 417 I CA 0.432 61.589 61.300 -0.238 0.000 1.127 417 I CB 0.231 37.828 38.000 -0.671 0.000 1.128 417 I HN 0.114 nan 8.210 nan 0.000 0.417 418 A N 2.066 124.880 122.820 -0.011 0.000 2.125 418 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 418 A C 2.059 179.679 177.584 0.061 0.000 1.156 418 A CA 2.024 54.075 52.037 0.024 0.000 0.671 418 A CB -1.306 17.719 19.000 0.041 0.000 0.794 418 A HN 0.860 nan 8.150 nan 0.000 0.459 419 H N -2.700 116.398 119.070 0.047 0.000 2.529 419 H HA 0.177 4.733 4.556 -0.000 0.000 0.277 419 H C 1.486 176.869 175.328 0.091 0.000 0.999 419 H CA 1.072 57.156 56.048 0.060 0.000 1.256 419 H CB 0.163 29.956 29.762 0.052 0.000 1.402 419 H HN 0.397 nan 8.280 nan 0.000 0.566 420 E N 0.879 120.903 120.200 -0.293 0.000 2.256 420 E HA 0.139 4.489 4.350 -0.000 0.000 0.198 420 E C 0.857 177.478 176.600 0.036 0.000 0.908 420 E CA 0.956 57.293 56.400 -0.106 0.000 0.915 420 E CB 1.024 30.679 29.700 -0.076 0.000 0.890 420 E HN 0.401 nan 8.360 nan 0.000 0.484 421 V N -4.792 115.149 119.914 0.045 0.000 3.084 421 V HA 0.855 4.975 4.120 -0.000 0.000 0.311 421 V C 0.866 177.016 176.094 0.093 0.000 1.311 421 V CA -0.211 62.150 62.300 0.100 0.000 1.062 421 V CB 1.176 33.091 31.823 0.153 0.000 1.113 421 V HN 0.285 nan 8.190 nan 0.000 0.468 422 G N -0.087 108.786 108.800 0.122 0.000 2.259 422 G HA2 0.076 4.036 3.960 -0.000 0.000 0.217 422 G HA3 0.076 4.036 3.960 -0.000 0.000 0.217 422 G C 0.260 175.265 174.900 0.175 0.000 1.001 422 G CA 0.642 45.816 45.100 0.125 0.000 0.627 422 G HN 2.446 nan 8.290 nan 0.000 0.501 423 S N -1.089 114.733 115.700 0.203 0.000 2.587 423 S HA 0.654 5.124 4.470 -0.000 0.000 0.269 423 S C -0.680 174.076 174.600 0.259 0.000 1.154 423 S CA -0.700 57.662 58.200 0.271 0.000 0.824 423 S CB 1.228 64.665 63.200 0.395 0.000 1.118 423 S HN 0.775 nan 8.310 nan 0.000 0.462 424 I N 1.615 122.382 120.570 0.328 0.000 2.243 424 I HA 0.348 4.518 4.170 -0.000 0.000 0.297 424 I C 0.018 176.312 176.117 0.296 0.000 1.161 424 I CA 0.278 61.767 61.300 0.315 0.000 1.298 424 I CB -0.353 37.858 38.000 0.352 0.000 1.475 424 I HN 0.574 nan 8.210 nan 0.000 0.561 425 E N 3.960 124.252 120.200 0.153 0.000 2.340 425 E HA 0.346 4.696 4.350 -0.000 0.000 0.273 425 E C -0.677 175.933 176.600 0.016 0.000 0.891 425 E CA -1.011 55.402 56.400 0.021 0.000 0.757 425 E CB 3.199 32.904 29.700 0.009 0.000 1.231 425 E HN 0.305 nan 8.360 nan 0.000 0.439 426 V N 0.230 120.117 119.914 -0.046 0.000 2.788 426 V HA 0.382 4.502 4.120 -0.000 0.000 0.307 426 V C 1.027 177.117 176.094 -0.008 0.000 1.069 426 V CA 1.104 63.378 62.300 -0.043 0.000 1.173 426 V CB 0.180 31.929 31.823 -0.123 0.000 0.925 426 V HN 1.026 nan 8.190 nan 0.000 0.492 427 G N 3.043 111.856 108.800 0.022 0.000 2.268 427 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.240 427 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.240 427 G C 0.334 175.274 174.900 0.067 0.000 1.010 427 G CA 0.359 45.486 45.100 0.045 0.000 0.618 427 G HN 0.906 nan 8.290 nan 0.000 0.516 428 K N 0.200 120.643 120.400 0.072 0.000 2.154 428 K HA 0.565 4.885 4.320 -0.000 0.000 0.264 428 K C 0.286 176.940 176.600 0.090 0.000 1.008 428 K CA -0.908 55.429 56.287 0.084 0.000 0.937 428 K CB 1.529 34.087 32.500 0.096 0.000 1.002 428 K HN 0.154 nan 8.250 nan 0.000 0.469 429 L N 1.872 123.147 121.223 0.086 0.000 2.525 429 L HA -0.048 4.292 4.340 -0.000 0.000 0.278 429 L C 0.026 176.955 176.870 0.097 0.000 1.218 429 L CA 0.775 55.666 54.840 0.084 0.000 0.878 429 L CB 0.374 42.478 42.059 0.076 0.000 1.127 429 L HN 0.760 nan 8.230 nan 0.000 0.492 430 A N 3.913 126.789 122.820 0.093 0.000 3.048 430 A HA 0.172 4.492 4.320 -0.000 0.000 0.264 430 A C -0.369 177.271 177.584 0.093 0.000 1.796 430 A CA -0.379 51.717 52.037 0.098 0.000 1.445 430 A CB -1.166 17.889 19.000 0.092 0.000 1.074 430 A HN 0.685 nan 8.150 nan 0.000 0.621 431 D N 1.503 121.965 120.400 0.105 0.000 2.467 431 D HA 0.525 5.165 4.640 -0.000 0.000 0.220 431 D C -0.270 176.098 176.300 0.112 0.000 1.103 431 D CA 0.439 54.500 54.000 0.103 0.000 0.886 431 D CB 0.839 41.709 40.800 0.118 0.000 1.025 431 D HN 0.404 nan 8.370 nan 0.000 0.514 432 L N 0.910 122.186 121.223 0.089 0.000 2.333 432 L HA 0.679 5.019 4.340 -0.000 0.000 0.263 432 L C -0.506 176.383 176.870 0.031 0.000 1.014 432 L CA -1.222 53.673 54.840 0.091 0.000 0.820 432 L CB 2.374 44.489 42.059 0.094 0.000 1.352 432 L HN -0.106 nan 8.230 nan 0.000 0.421 433 V N 1.801 121.722 119.914 0.012 0.000 2.577 433 V HA 0.410 4.530 4.120 -0.000 0.000 0.303 433 V C -0.368 175.574 176.094 -0.254 0.000 1.042 433 V CA -0.678 61.498 62.300 -0.206 0.000 0.872 433 V CB 2.233 33.855 31.823 -0.335 0.000 0.998 433 V HN 0.405 nan 8.190 nan 0.000 0.423 434 V N 3.959 123.698 119.914 -0.291 0.000 2.407 434 V HA 0.496 4.616 4.120 -0.000 0.000 0.278 434 V C -0.820 175.158 176.094 -0.194 0.000 1.037 434 V CA -0.450 61.779 62.300 -0.118 0.000 0.900 434 V CB 1.264 33.068 31.823 -0.031 0.000 0.983 434 V HN 0.903 nan 8.190 nan 0.000 0.459 435 W N 1.994 123.376 121.300 0.137 0.000 2.761 435 W HA 0.627 5.287 4.660 -0.000 0.000 0.340 435 W C 0.268 176.887 176.519 0.166 0.000 1.072 435 W CA -0.626 56.816 57.345 0.162 0.000 1.215 435 W CB 1.801 31.411 29.460 0.251 0.000 1.420 435 W HN 0.458 nan 8.180 nan 0.000 0.519 436 S N 2.345 118.312 115.700 0.445 0.000 2.525 436 S HA 0.294 4.763 4.470 -0.000 0.000 0.278 436 S C -1.507 173.296 174.600 0.338 0.000 1.234 436 S CA -1.349 57.050 58.200 0.333 0.000 1.058 436 S CB 1.070 64.479 63.200 0.348 0.000 0.983 436 S HN 0.212 nan 8.310 nan 0.000 0.495 437 P HA -0.115 nan 4.420 nan 0.000 0.217 437 P C 1.020 178.333 177.300 0.022 0.000 1.148 437 P CA 1.529 64.664 63.100 0.059 0.000 0.834 437 P CB 0.065 31.752 31.700 -0.021 0.000 0.783 438 A N -2.592 120.261 122.820 0.056 0.000 2.119 438 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 438 A C 1.212 178.627 177.584 -0.282 0.000 1.153 438 A CA 0.981 52.944 52.037 -0.124 0.000 0.692 438 A CB -1.113 17.785 19.000 -0.171 0.000 0.799 438 A HN 0.169 nan 8.150 nan 0.000 0.458 439 F N -2.329 117.706 119.950 0.142 0.000 2.735 439 F HA 0.328 4.855 4.527 -0.000 0.000 0.308 439 F C 0.225 176.037 175.800 0.019 0.000 1.112 439 F CA -1.213 56.838 58.000 0.085 0.000 1.235 439 F CB 0.099 39.205 39.000 0.177 0.000 1.027 439 F HN 0.158 nan 8.300 nan 0.000 0.528 440 F N 1.406 121.300 119.950 -0.094 0.000 2.608 440 F HA 0.355 4.882 4.527 -0.000 0.000 0.380 440 F C 1.394 176.767 175.800 -0.712 0.000 1.083 440 F CA 1.105 58.822 58.000 -0.472 0.000 1.266 440 F CB 0.526 39.186 39.000 -0.567 0.000 1.076 440 F HN 0.323 nan 8.300 nan 0.000 0.574 441 G N 3.369 110.901 108.800 -2.113 0.000 2.189 441 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 441 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 441 G C 0.518 175.166 174.900 -0.420 0.000 0.975 441 G CA 0.572 44.896 45.100 -1.293 0.000 0.644 441 G HN 0.797 nan 8.290 nan 0.000 0.537 442 V N -1.062 118.726 119.914 -0.210 0.000 2.840 442 V HA 0.392 4.512 4.120 -0.000 0.000 0.234 442 V C 0.941 177.147 176.094 0.188 0.000 1.159 442 V CA 1.706 63.980 62.300 -0.044 0.000 1.194 442 V CB 0.398 31.950 31.823 -0.450 0.000 0.971 442 V HN 0.267 nan 8.190 nan 0.000 0.494 443 K N 1.129 121.729 120.400 0.334 0.000 2.668 443 K HA 0.446 4.766 4.320 -0.000 0.000 0.246 443 K C -2.969 173.837 176.600 0.343 0.000 0.976 443 K CA -1.588 54.882 56.287 0.305 0.000 0.902 443 K CB 2.647 35.282 32.500 0.225 0.000 1.172 443 K HN 0.141 nan 8.250 nan 0.000 0.452 444 P HA 0.032 nan 4.420 nan 0.000 0.271 444 P C -0.047 177.228 177.300 -0.042 0.000 1.218 444 P CA -0.029 62.923 63.100 -0.246 0.000 0.780 444 P CB 1.120 32.474 31.700 -0.576 0.000 0.901 445 A N 2.124 124.880 122.820 -0.106 0.000 1.935 445 A HA 0.131 4.451 4.320 -0.000 0.000 0.214 445 A C 0.520 178.041 177.584 -0.106 0.000 1.178 445 A CA 1.466 53.450 52.037 -0.087 0.000 0.640 445 A CB -0.379 18.603 19.000 -0.030 0.000 0.825 445 A HN 0.552 nan 8.150 nan 0.000 0.447 446 T N -0.676 113.800 114.554 -0.131 0.000 2.993 446 T HA 0.509 4.859 4.350 -0.000 0.000 0.312 446 T C -1.312 173.309 174.700 -0.130 0.000 1.115 446 T CA -0.390 61.651 62.100 -0.097 0.000 1.027 446 T CB 1.948 70.779 68.868 -0.062 0.000 1.116 446 T HN 0.003 nan 8.240 nan 0.000 0.464 447 V N 4.080 123.949 119.914 -0.075 0.000 2.350 447 V HA 0.500 4.620 4.120 -0.000 0.000 0.285 447 V C -0.332 175.751 176.094 -0.018 0.000 1.014 447 V CA -0.727 61.530 62.300 -0.070 0.000 0.831 447 V CB 1.043 32.835 31.823 -0.051 0.000 1.000 447 V HN 0.785 nan 8.190 nan 0.000 0.433 448 I N 4.969 125.535 120.570 -0.006 0.000 2.336 448 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 448 I C 0.170 176.313 176.117 0.042 0.000 0.991 448 I CA -0.379 60.935 61.300 0.023 0.000 1.227 448 I CB 1.263 39.280 38.000 0.029 0.000 1.366 448 I HN 0.384 nan 8.210 nan 0.000 0.466 449 K N 4.260 124.689 120.400 0.049 0.000 2.502 449 K HA 0.365 4.685 4.320 -0.000 0.000 0.254 449 K C 0.429 177.067 176.600 0.063 0.000 0.947 449 K CA -0.312 56.010 56.287 0.058 0.000 0.834 449 K CB 1.864 34.397 32.500 0.055 0.000 1.112 449 K HN 0.902 nan 8.250 nan 0.000 0.427 450 G N 1.916 110.757 108.800 0.068 0.000 2.203 450 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 450 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 450 G C 0.684 175.633 174.900 0.081 0.000 1.012 450 G CA 0.922 46.066 45.100 0.072 0.000 0.749 450 G HN 1.124 nan 8.290 nan 0.000 0.512 451 G N -2.082 106.760 108.800 0.070 0.000 2.159 451 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.227 451 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.227 451 G C 0.127 175.054 174.900 0.045 0.000 0.986 451 G CA 0.748 45.884 45.100 0.059 0.000 0.651 451 G HN 1.111 nan 8.290 nan 0.000 0.523 452 M N 0.357 119.988 119.600 0.051 0.000 2.393 452 M HA 0.511 4.991 4.480 -0.000 0.000 0.299 452 M C 0.101 176.431 176.300 0.051 0.000 1.103 452 M CA -0.851 54.478 55.300 0.049 0.000 0.910 452 M CB 2.284 34.921 32.600 0.060 0.000 1.659 452 M HN 0.058 nan 8.290 nan 0.000 0.445 453 I N 2.076 122.677 120.570 0.051 0.000 2.587 453 I HA 0.024 4.194 4.170 -0.000 0.000 0.284 453 I C 0.976 177.121 176.117 0.047 0.000 1.134 453 I CA 0.185 61.510 61.300 0.041 0.000 1.410 453 I CB 0.999 39.022 38.000 0.037 0.000 1.392 453 I HN 0.886 nan 8.210 nan 0.000 0.545 454 A N 7.317 130.156 122.820 0.031 0.000 2.063 454 A HA 0.406 4.726 4.320 -0.000 0.000 0.211 454 A C 0.680 178.270 177.584 0.010 0.000 1.177 454 A CA 0.585 52.635 52.037 0.023 0.000 0.759 454 A CB 0.400 19.418 19.000 0.029 0.000 0.857 454 A HN 0.655 nan 8.150 nan 0.000 0.468 455 I N -2.053 118.529 120.570 0.019 0.000 2.842 455 I HA 0.583 4.753 4.170 -0.000 0.000 0.297 455 I C -1.435 174.714 176.117 0.053 0.000 1.380 455 I CA -0.444 60.882 61.300 0.042 0.000 1.018 455 I CB 2.166 40.214 38.000 0.081 0.000 1.311 455 I HN 0.245 nan 8.210 nan 0.000 0.439 456 A N 5.837 128.673 122.820 0.027 0.000 2.586 456 A HA 0.826 5.146 4.320 -0.000 0.000 0.291 456 A C -3.117 174.267 177.584 -0.334 0.000 1.062 456 A CA -1.146 50.840 52.037 -0.085 0.000 0.666 456 A CB 1.650 20.591 19.000 -0.097 0.000 1.281 456 A HN 0.302 nan 8.150 nan 0.000 0.421 457 P HA 0.530 nan 4.420 nan 0.000 0.276 457 P C -0.772 176.286 177.300 -0.403 0.000 1.230 457 P CA 0.049 62.695 63.100 -0.756 0.000 0.776 457 P CB 0.628 31.891 31.700 -0.728 0.000 0.888 458 M N 2.873 122.248 119.600 -0.375 0.000 2.326 458 M HA 0.623 5.103 4.480 -0.000 0.000 0.292 458 M C -0.215 175.915 176.300 -0.283 0.000 1.081 458 M CA -0.390 54.743 55.300 -0.279 0.000 0.919 458 M CB 1.645 34.099 32.600 -0.244 0.000 1.634 458 M HN 0.414 nan 8.290 nan 0.000 0.451 459 G N 1.101 109.790 108.800 -0.185 0.000 2.531 459 G HA2 0.275 4.235 3.960 -0.000 0.000 0.281 459 G HA3 0.275 4.235 3.960 -0.000 0.000 0.281 459 G C -0.923 173.912 174.900 -0.107 0.000 1.382 459 G CA -0.606 44.412 45.100 -0.136 0.000 1.045 459 G HN 0.729 nan 8.290 nan 0.000 0.533 460 D N 0.041 120.405 120.400 -0.059 0.000 2.819 460 D HA -0.110 4.530 4.640 -0.000 0.000 0.236 460 D C 1.769 178.046 176.300 -0.039 0.000 1.181 460 D CA -0.191 53.789 54.000 -0.034 0.000 0.855 460 D CB 0.203 40.992 40.800 -0.018 0.000 1.146 460 D HN 0.061 nan 8.370 nan 0.000 0.540 461 I N 3.598 124.145 120.570 -0.038 0.000 2.361 461 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 461 I C 1.847 177.953 176.117 -0.018 0.000 1.133 461 I CA 1.021 62.301 61.300 -0.034 0.000 1.413 461 I CB -1.053 36.928 38.000 -0.030 0.000 1.073 461 I HN 0.437 nan 8.210 nan 0.000 0.424 462 N N 0.827 119.520 118.700 -0.012 0.000 2.336 462 N HA 0.146 4.885 4.740 -0.000 0.000 0.189 462 N C 0.579 176.084 175.510 -0.007 0.000 1.113 462 N CA 0.103 53.149 53.050 -0.006 0.000 0.858 462 N CB 0.257 38.742 38.487 -0.002 0.000 0.970 462 N HN 0.272 nan 8.380 nan 0.000 0.471 463 A N -0.554 122.259 122.820 -0.012 0.000 2.327 463 A HA 0.286 4.606 4.320 -0.000 0.000 0.255 463 A C 1.336 178.914 177.584 -0.010 0.000 1.099 463 A CA 0.108 52.138 52.037 -0.012 0.000 0.801 463 A CB 0.114 19.104 19.000 -0.017 0.000 1.062 463 A HN 0.452 nan 8.150 nan 0.000 0.496 464 S N -0.508 115.187 115.700 -0.009 0.000 2.522 464 S HA 0.199 4.669 4.470 -0.000 0.000 0.227 464 S C 0.481 175.077 174.600 -0.008 0.000 0.986 464 S CA 0.894 59.090 58.200 -0.007 0.000 0.929 464 S CB -1.009 62.187 63.200 -0.007 0.000 0.769 464 S HN 0.800 nan 8.310 nan 0.000 0.529 465 I N -3.230 117.332 120.570 -0.012 0.000 3.102 465 I HA 0.440 4.610 4.170 -0.000 0.000 0.310 465 I C -2.620 173.483 176.117 -0.023 0.000 1.246 465 I CA -2.656 58.636 61.300 -0.014 0.000 0.979 465 I CB 1.797 39.789 38.000 -0.014 0.000 1.267 465 I HN -0.364 nan 8.210 nan 0.000 0.451 466 P HA -0.013 nan 4.420 nan 0.000 0.245 466 P C 1.011 178.274 177.300 -0.061 0.000 1.212 466 P CA 0.821 63.893 63.100 -0.046 0.000 0.774 466 P CB 0.074 31.748 31.700 -0.044 0.000 0.999 467 T N -4.032 110.492 114.554 -0.049 0.000 3.054 467 T HA 0.170 4.520 4.350 -0.000 0.000 0.259 467 T C -1.474 173.196 174.700 -0.050 0.000 1.092 467 T CA -0.309 61.758 62.100 -0.054 0.000 1.121 467 T CB -2.011 66.832 68.868 -0.041 0.000 0.912 467 T HN 0.136 nan 8.240 nan 0.000 0.489 468 P HA 0.196 nan 4.420 nan 0.000 0.269 468 P C 0.083 177.365 177.300 -0.030 0.000 1.209 468 P CA -0.175 62.908 63.100 -0.029 0.000 0.776 468 P CB 0.368 32.055 31.700 -0.021 0.000 0.876 469 Q N 2.936 122.726 119.800 -0.017 0.000 2.421 469 Q HA 0.193 4.533 4.340 -0.000 0.000 0.255 469 Q C -1.884 174.123 176.000 0.012 0.000 1.013 469 Q CA -1.210 54.591 55.803 -0.003 0.000 0.895 469 Q CB -0.532 28.209 28.738 0.004 0.000 1.271 469 Q HN 0.402 nan 8.270 nan 0.000 0.460 470 P HA 0.203 nan 4.420 nan 0.000 0.285 470 P C -0.843 176.501 177.300 0.073 0.000 1.259 470 P CA -0.323 62.827 63.100 0.084 0.000 0.794 470 P CB 0.899 32.686 31.700 0.144 0.000 0.940 471 V N 5.320 125.255 119.914 0.034 0.000 2.347 471 V HA 0.363 4.483 4.120 -0.000 0.000 0.280 471 V C 0.156 176.248 176.094 -0.003 0.000 1.021 471 V CA -0.143 62.114 62.300 -0.073 0.000 0.847 471 V CB 0.221 31.974 31.823 -0.117 0.000 0.990 471 V HN 0.873 nan 8.190 nan 0.000 0.444 472 H N 2.101 121.106 119.070 -0.108 0.000 3.008 472 H HA 0.638 5.194 4.556 -0.000 0.000 0.354 472 H C -1.560 173.698 175.328 -0.115 0.000 1.252 472 H CA -1.139 54.877 56.048 -0.053 0.000 1.117 472 H CB 0.763 30.553 29.762 0.048 0.000 1.857 472 H HN 0.350 nan 8.280 nan 0.000 0.547 473 Y N 1.225 121.571 120.300 0.077 0.000 2.544 473 Y HA 0.272 4.822 4.550 -0.000 0.000 0.330 473 Y C 0.583 176.487 175.900 0.007 0.000 1.136 473 Y CA 0.237 58.340 58.100 0.006 0.000 1.417 473 Y CB 0.486 38.962 38.460 0.027 0.000 1.229 473 Y HN 0.369 nan 8.280 nan 0.000 0.532 474 R N 4.197 124.707 120.500 0.016 0.000 2.744 474 R HA 0.435 4.775 4.340 -0.000 0.000 0.279 474 R C -3.000 173.283 176.300 -0.029 0.000 0.977 474 R CA -2.378 53.712 56.100 -0.017 0.000 0.906 474 R CB 1.483 31.709 30.300 -0.123 0.000 1.197 474 R HN 0.323 nan 8.270 nan 0.000 0.463 475 P HA 0.036 nan 4.420 nan 0.000 0.268 475 P C -0.442 176.770 177.300 -0.147 0.000 1.205 475 P CA 0.270 63.332 63.100 -0.063 0.000 0.771 475 P CB 0.604 32.267 31.700 -0.062 0.000 0.858 476 M N 1.686 121.202 119.600 -0.141 0.000 2.872 476 M HA 0.334 4.814 4.480 -0.000 0.000 0.290 476 M C 1.298 177.448 176.300 -0.249 0.000 1.180 476 M CA -0.765 54.395 55.300 -0.233 0.000 0.839 476 M CB -0.248 32.305 32.600 -0.079 0.000 1.667 476 M HN 0.210 nan 8.290 nan 0.000 0.512 477 F N 0.831 120.764 119.950 -0.028 0.000 2.192 477 F HA -0.108 4.419 4.527 -0.000 0.000 0.301 477 F C 2.265 178.045 175.800 -0.033 0.000 1.079 477 F CA 1.812 59.792 58.000 -0.033 0.000 1.303 477 F CB -1.176 37.802 39.000 -0.036 0.000 1.024 477 F HN 0.767 nan 8.300 nan 0.000 0.494 478 G N -0.829 108.047 108.800 0.127 0.000 2.559 478 G HA2 0.012 3.972 3.960 -0.000 0.000 0.216 478 G HA3 0.012 3.972 3.960 -0.000 0.000 0.216 478 G C 1.480 176.398 174.900 0.029 0.000 1.126 478 G CA 0.626 45.770 45.100 0.073 0.000 0.778 478 G HN 0.454 nan 8.290 nan 0.000 0.543 479 A N -0.317 122.503 122.820 -0.001 0.000 2.465 479 A HA 0.609 4.929 4.320 -0.000 0.000 0.255 479 A C 0.518 178.070 177.584 -0.053 0.000 1.274 479 A CA -0.356 51.666 52.037 -0.024 0.000 0.920 479 A CB 0.156 19.141 19.000 -0.025 0.000 1.033 479 A HN 0.241 nan 8.150 nan 0.000 0.516 480 L N -0.152 121.041 121.223 -0.050 0.000 2.289 480 L HA 0.453 4.793 4.340 -0.000 0.000 0.285 480 L C 1.682 178.486 176.870 -0.109 0.000 1.049 480 L CA -0.141 54.661 54.840 -0.063 0.000 0.804 480 L CB 1.226 43.274 42.059 -0.019 0.000 1.195 480 L HN 0.535 nan 8.230 nan 0.000 0.428 481 G N 2.496 111.209 108.800 -0.145 0.000 2.896 481 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.412 481 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.412 481 G C 1.165 175.765 174.900 -0.500 0.000 0.986 481 G CA 1.155 46.107 45.100 -0.246 0.000 0.812 481 G HN 0.639 nan 8.290 nan 0.000 0.907 482 S N 0.761 116.302 115.700 -0.264 0.000 2.423 482 S HA 0.119 4.589 4.470 -0.000 0.000 0.231 482 S C 2.717 177.275 174.600 -0.070 0.000 1.014 482 S CA 1.715 59.826 58.200 -0.149 0.000 0.965 482 S CB -0.431 62.784 63.200 0.025 0.000 0.785 482 S HN 1.120 nan 8.310 nan 0.000 0.495 483 A N 1.958 124.741 122.820 -0.062 0.000 1.930 483 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 483 A C 2.080 179.676 177.584 0.020 0.000 1.175 483 A CA 1.228 53.266 52.037 0.002 0.000 0.627 483 A CB -0.486 18.527 19.000 0.022 0.000 0.815 483 A HN 0.407 nan 8.150 nan 0.000 0.443 484 R N -0.681 119.774 120.500 -0.076 0.000 2.073 484 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 484 R C 1.976 178.290 176.300 0.024 0.000 1.134 484 R CA 2.041 58.107 56.100 -0.056 0.000 0.952 484 R CB -0.588 29.633 30.300 -0.132 0.000 0.850 484 R HN 0.786 nan 8.270 nan 0.000 0.433 485 H N -2.055 117.038 119.070 0.040 0.000 2.353 485 H HA -0.191 4.365 4.556 -0.000 0.000 0.298 485 H C 2.015 177.357 175.328 0.022 0.000 1.103 485 H CA 1.712 57.771 56.048 0.017 0.000 1.293 485 H CB -0.181 29.592 29.762 0.018 0.000 1.372 485 H HN 0.457 nan 8.280 nan 0.000 0.501 486 H N -0.757 118.374 119.070 0.102 0.000 2.524 486 H HA 0.008 4.564 4.556 -0.000 0.000 0.282 486 H C 1.097 176.442 175.328 0.029 0.000 1.016 486 H CA 0.944 57.023 56.048 0.051 0.000 1.270 486 H CB 0.234 30.017 29.762 0.035 0.000 1.394 486 H HN 0.313 nan 8.280 nan 0.000 0.568 487 C N 1.167 120.544 119.300 0.129 0.000 3.183 487 C HA 0.283 4.743 4.460 -0.000 0.000 0.285 487 C C 0.556 175.566 174.990 0.033 0.000 1.313 487 C CA -0.409 58.661 59.018 0.086 0.000 1.711 487 C CB -1.065 26.734 27.740 0.098 0.000 2.135 487 C HN 0.519 nan 8.230 nan 0.000 0.651 488 R N 0.149 120.654 120.500 0.008 0.000 2.854 488 R HA 0.840 5.180 4.340 -0.000 0.000 0.271 488 R C -1.569 174.669 176.300 -0.104 0.000 0.994 488 R CA -0.652 55.434 56.100 -0.024 0.000 0.945 488 R CB 0.992 31.295 30.300 0.005 0.000 1.194 488 R HN 0.089 nan 8.270 nan 0.000 0.476 489 L N 0.880 121.984 121.223 -0.197 0.000 2.365 489 L HA 0.464 4.804 4.340 -0.000 0.000 0.273 489 L C -0.634 175.941 176.870 -0.490 0.000 1.000 489 L CA -0.901 53.709 54.840 -0.384 0.000 0.819 489 L CB 2.724 44.417 42.059 -0.610 0.000 1.284 489 L HN 0.739 nan 8.230 nan 0.000 0.418 490 T N 2.411 116.729 114.554 -0.393 0.000 2.756 490 T HA 0.504 4.854 4.350 -0.000 0.000 0.290 490 T C -0.502 174.024 174.700 -0.290 0.000 0.985 490 T CA -0.268 61.670 62.100 -0.270 0.000 0.955 490 T CB 0.221 69.010 68.868 -0.132 0.000 0.930 490 T HN 0.067 nan 8.240 nan 0.000 0.451 491 F N 3.554 123.524 119.950 0.033 0.000 2.420 491 F HA 0.496 5.023 4.527 -0.000 0.000 0.352 491 F C 0.456 176.283 175.800 0.045 0.000 1.108 491 F CA -0.841 57.187 58.000 0.046 0.000 1.162 491 F CB 0.411 39.447 39.000 0.060 0.000 1.118 491 F HN 0.224 nan 8.300 nan 0.000 0.510 492 L N 1.754 123.105 121.223 0.214 0.000 2.286 492 L HA 0.566 4.906 4.340 -0.000 0.000 0.265 492 L C -0.004 176.947 176.870 0.135 0.000 1.012 492 L CA -1.127 53.793 54.840 0.134 0.000 0.818 492 L CB 2.217 44.321 42.059 0.074 0.000 1.337 492 L HN 0.629 nan 8.230 nan 0.000 0.438 493 S N -0.758 114.998 115.700 0.094 0.000 2.601 493 S HA 0.188 4.658 4.470 -0.000 0.000 0.271 493 S C 0.494 175.131 174.600 0.061 0.000 1.305 493 S CA -0.657 57.589 58.200 0.077 0.000 1.022 493 S CB 1.497 64.731 63.200 0.058 0.000 0.940 493 S HN 0.671 nan 8.310 nan 0.000 0.525 494 Q N 1.328 121.159 119.800 0.052 0.000 2.152 494 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 494 Q C 2.423 178.439 176.000 0.027 0.000 0.985 494 Q CA 1.784 57.609 55.803 0.037 0.000 0.863 494 Q CB -0.634 28.118 28.738 0.023 0.000 0.904 494 Q HN 0.941 nan 8.270 nan 0.000 0.422 495 A N 1.062 123.896 122.820 0.024 0.000 1.877 495 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 495 A C 2.332 179.927 177.584 0.018 0.000 1.186 495 A CA 1.574 53.622 52.037 0.018 0.000 0.620 495 A CB -0.923 18.086 19.000 0.016 0.000 0.822 495 A HN 0.408 nan 8.150 nan 0.000 0.443 496 A N -0.115 122.719 122.820 0.023 0.000 1.908 496 A HA 0.120 4.439 4.320 -0.000 0.000 0.218 496 A C 2.512 180.105 177.584 0.015 0.000 1.181 496 A CA 2.256 54.304 52.037 0.019 0.000 0.627 496 A CB -1.055 17.960 19.000 0.025 0.000 0.818 496 A HN 1.089 nan 8.150 nan 0.000 0.445 497 A N -0.179 122.655 122.820 0.023 0.000 1.902 497 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 497 A C 2.514 180.105 177.584 0.011 0.000 1.181 497 A CA 2.203 54.251 52.037 0.019 0.000 0.623 497 A CB -1.029 17.989 19.000 0.030 0.000 0.818 497 A HN 1.089 nan 8.150 nan 0.000 0.443 498 A N 0.148 122.975 122.820 0.012 0.000 1.930 498 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 498 A C 1.761 179.347 177.584 0.004 0.000 1.175 498 A CA 1.631 53.672 52.037 0.007 0.000 0.627 498 A CB -0.584 18.420 19.000 0.007 0.000 0.815 498 A HN 0.528 nan 8.150 nan 0.000 0.443 499 N N -0.412 118.291 118.700 0.004 0.000 2.520 499 N HA 0.031 4.771 4.740 -0.000 0.000 0.185 499 N C 1.150 176.658 175.510 -0.003 0.000 1.068 499 N CA 1.162 54.212 53.050 0.001 0.000 0.911 499 N CB -0.191 38.298 38.487 0.002 0.000 0.961 499 N HN 0.713 nan 8.380 nan 0.000 0.446 500 G N -0.111 108.687 108.800 -0.003 0.000 2.160 500 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 500 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 500 G C 0.972 175.863 174.900 -0.014 0.000 1.022 500 G CA 0.368 45.463 45.100 -0.008 0.000 0.741 500 G HN 0.207 nan 8.290 nan 0.000 0.508 501 V N 0.176 120.082 119.914 -0.013 0.000 2.332 501 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 501 V C 3.229 179.304 176.094 -0.032 0.000 1.055 501 V CA 3.151 65.439 62.300 -0.020 0.000 1.038 501 V CB -0.932 30.882 31.823 -0.014 0.000 0.651 501 V HN 1.031 nan 8.190 nan 0.000 0.450 502 A N -0.170 122.631 122.820 -0.030 0.000 1.908 502 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 502 A C 2.100 179.656 177.584 -0.047 0.000 1.181 502 A CA 2.062 54.073 52.037 -0.044 0.000 0.627 502 A CB -0.437 18.539 19.000 -0.041 0.000 0.818 502 A HN 0.574 nan 8.150 nan 0.000 0.445 503 E N -0.751 119.427 120.200 -0.036 0.000 2.107 503 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 503 E C 2.138 178.717 176.600 -0.036 0.000 0.982 503 E CA 1.054 57.433 56.400 -0.034 0.000 0.809 503 E CB -0.224 29.462 29.700 -0.024 0.000 0.756 503 E HN 0.629 nan 8.360 nan 0.000 0.459 504 R N 0.323 120.803 120.500 -0.034 0.000 2.075 504 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 504 R C 1.759 178.031 176.300 -0.047 0.000 1.126 504 R CA 0.935 57.015 56.100 -0.034 0.000 0.963 504 R CB -0.105 30.178 30.300 -0.028 0.000 0.858 504 R HN 0.193 nan 8.270 nan 0.000 0.435 505 L N 0.640 121.828 121.223 -0.058 0.000 2.554 505 L HA 0.027 4.367 4.340 -0.000 0.000 0.226 505 L C 0.557 177.379 176.870 -0.081 0.000 1.137 505 L CA 0.239 55.032 54.840 -0.077 0.000 0.863 505 L CB -0.376 41.630 42.059 -0.088 0.000 0.985 505 L HN 0.452 nan 8.230 nan 0.000 0.451 506 N N 1.169 119.827 118.700 -0.070 0.000 2.756 506 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 506 N C -0.437 175.012 175.510 -0.101 0.000 1.062 506 N CA -0.172 52.833 53.050 -0.074 0.000 0.696 506 N CB -0.408 38.040 38.487 -0.065 0.000 0.946 506 N HN 0.039 nan 8.380 nan 0.000 0.548 507 L N 1.345 122.504 121.223 -0.106 0.000 2.453 507 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 507 L C 1.814 178.582 176.870 -0.169 0.000 1.182 507 L CA 0.779 55.535 54.840 -0.139 0.000 0.858 507 L CB 0.868 42.857 42.059 -0.116 0.000 1.120 507 L HN 0.170 nan 8.230 nan 0.000 0.474 508 R N 0.279 120.613 120.500 -0.277 0.000 2.237 508 R HA 0.182 4.521 4.340 -0.000 0.000 0.195 508 R C 0.549 176.690 176.300 -0.264 0.000 0.956 508 R CA 0.152 56.045 56.100 -0.346 0.000 1.029 508 R CB 0.073 29.952 30.300 -0.702 0.000 0.972 508 R HN 0.633 nan 8.270 nan 0.000 0.493 509 S N 0.199 115.764 115.700 -0.225 0.000 2.655 509 S HA 0.552 5.022 4.470 -0.000 0.000 0.265 509 S C 0.068 174.605 174.600 -0.104 0.000 1.240 509 S CA -0.536 57.605 58.200 -0.097 0.000 0.986 509 S CB 1.192 64.349 63.200 -0.072 0.000 0.985 509 S HN 0.359 nan 8.310 nan 0.000 0.562 510 A N 1.350 124.102 122.820 -0.113 0.000 2.425 510 A HA 0.472 4.792 4.320 -0.000 0.000 0.249 510 A C -0.149 177.350 177.584 -0.142 0.000 1.084 510 A CA -0.241 51.715 52.037 -0.134 0.000 0.781 510 A CB -0.204 18.697 19.000 -0.166 0.000 1.019 510 A HN 0.587 nan 8.150 nan 0.000 0.490 511 I N 1.014 121.520 120.570 -0.108 0.000 2.460 511 I HA 0.597 4.767 4.170 -0.000 0.000 0.298 511 I C 0.547 176.626 176.117 -0.063 0.000 0.989 511 I CA -0.106 61.138 61.300 -0.094 0.000 1.173 511 I CB 1.123 39.094 38.000 -0.049 0.000 1.338 511 I HN 0.736 nan 8.210 nan 0.000 0.456 512 A N 5.925 128.711 122.820 -0.057 0.000 2.454 512 A HA 0.824 5.144 4.320 -0.000 0.000 0.302 512 A C -1.084 176.641 177.584 0.235 0.000 1.079 512 A CA -0.519 51.573 52.037 0.092 0.000 0.731 512 A CB 1.840 20.872 19.000 0.053 0.000 1.299 512 A HN 0.386 nan 8.150 nan 0.000 0.413 513 V N 1.719 121.816 119.914 0.304 0.000 2.628 513 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 513 V C 0.236 176.531 176.094 0.336 0.000 1.045 513 V CA -0.539 61.917 62.300 0.260 0.000 0.905 513 V CB 1.710 33.619 31.823 0.145 0.000 0.997 513 V HN 1.076 nan 8.190 nan 0.000 0.436 514 V N 2.574 122.635 119.914 0.244 0.000 2.732 514 V HA 0.810 4.930 4.120 -0.000 0.000 0.297 514 V C -0.395 175.761 176.094 0.103 0.000 1.060 514 V CA -0.466 61.954 62.300 0.199 0.000 1.038 514 V CB 1.045 32.938 31.823 0.117 0.000 1.003 514 V HN 1.070 nan 8.190 nan 0.000 0.481 515 K N 1.814 122.253 120.400 0.065 0.000 2.598 515 K HA 0.660 4.980 4.320 -0.000 0.000 0.271 515 K C 0.074 176.666 176.600 -0.013 0.000 0.947 515 K CA -0.512 55.768 56.287 -0.012 0.000 0.854 515 K CB 1.350 33.794 32.500 -0.093 0.000 1.401 515 K HN 1.980 nan 8.250 nan 0.000 0.415 516 G N 0.817 109.603 108.800 -0.024 0.000 2.132 516 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.228 516 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.228 516 G C 0.603 175.483 174.900 -0.034 0.000 1.000 516 G CA 0.130 45.214 45.100 -0.027 0.000 0.693 516 G HN 0.678 nan 8.290 nan 0.000 0.515 517 C N -0.122 119.156 119.300 -0.037 0.000 2.467 517 C HA 0.112 4.572 4.460 -0.000 0.000 0.279 517 C C 2.668 177.615 174.990 -0.073 0.000 1.347 517 C CA 1.161 60.140 59.018 -0.066 0.000 1.748 517 C CB -0.506 27.198 27.740 -0.061 0.000 1.977 517 C HN 0.595 nan 8.230 nan 0.000 0.501 518 R N 1.379 121.848 120.500 -0.052 0.000 2.127 518 R HA -0.026 4.314 4.340 -0.000 0.000 0.217 518 R C 2.038 178.310 176.300 -0.047 0.000 1.074 518 R CA 1.726 57.797 56.100 -0.049 0.000 0.991 518 R CB -1.607 28.671 30.300 -0.037 0.000 0.895 518 R HN 0.689 nan 8.270 nan 0.000 0.450 519 T N -0.136 114.392 114.554 -0.043 0.000 3.055 519 T HA 0.049 4.399 4.350 -0.000 0.000 0.265 519 T C 1.282 175.956 174.700 -0.045 0.000 1.111 519 T CA 0.125 62.202 62.100 -0.039 0.000 1.118 519 T CB -0.573 68.275 68.868 -0.033 0.000 0.909 519 T HN 0.059 nan 8.240 nan 0.000 0.501 520 V N 1.311 121.191 119.914 -0.057 0.000 2.811 520 V HA 0.533 4.653 4.120 -0.000 0.000 0.302 520 V C -0.374 175.680 176.094 -0.067 0.000 1.063 520 V CA -1.062 61.199 62.300 -0.065 0.000 1.088 520 V CB 0.641 32.414 31.823 -0.084 0.000 0.982 520 V HN 0.695 nan 8.190 nan 0.000 0.485 521 Q N 1.850 121.613 119.800 -0.062 0.000 2.615 521 Q HA 0.510 4.850 4.340 -0.000 0.000 0.298 521 Q C 0.361 176.325 176.000 -0.060 0.000 1.023 521 Q CA -1.082 54.687 55.803 -0.056 0.000 0.768 521 Q CB 1.581 30.296 28.738 -0.039 0.000 1.500 521 Q HN 0.402 nan 8.270 nan 0.000 0.441 522 K N 0.921 121.289 120.400 -0.053 0.000 2.089 522 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 522 K C 1.762 178.335 176.600 -0.046 0.000 1.048 522 K CA 2.575 58.830 56.287 -0.054 0.000 0.926 522 K CB -0.899 31.576 32.500 -0.041 0.000 0.714 522 K HN 0.680 nan 8.250 nan 0.000 0.448 523 A N 0.368 123.167 122.820 -0.035 0.000 2.125 523 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 523 A C 1.289 178.852 177.584 -0.035 0.000 1.156 523 A CA 1.784 53.805 52.037 -0.027 0.000 0.671 523 A CB -0.356 18.632 19.000 -0.019 0.000 0.794 523 A HN 0.386 nan 8.150 nan 0.000 0.459 524 D N -0.587 119.783 120.400 -0.050 0.000 2.348 524 D HA 0.043 4.683 4.640 -0.000 0.000 0.211 524 D C 0.369 176.617 176.300 -0.086 0.000 0.998 524 D CA 0.270 54.233 54.000 -0.062 0.000 0.873 524 D CB -0.095 40.668 40.800 -0.062 0.000 0.925 524 D HN 0.283 nan 8.370 nan 0.000 0.524 525 M N 1.830 121.379 119.600 -0.085 0.000 2.292 525 M HA 0.055 4.535 4.480 -0.000 0.000 0.342 525 M C -0.030 176.201 176.300 -0.115 0.000 1.538 525 M CA -0.170 55.069 55.300 -0.102 0.000 1.163 525 M CB 0.526 33.073 32.600 -0.087 0.000 1.823 525 M HN -0.318 nan 8.290 nan 0.000 0.462 526 V N 6.498 126.295 119.914 -0.194 0.000 2.475 526 V HA -0.109 4.011 4.120 -0.000 0.000 0.292 526 V C 1.149 177.106 176.094 -0.228 0.000 1.003 526 V CA 0.454 62.556 62.300 -0.330 0.000 1.120 526 V CB -0.973 30.523 31.823 -0.546 0.000 0.937 526 V HN 0.902 nan 8.190 nan 0.000 0.476 527 H N 2.582 121.667 119.070 0.025 0.000 3.366 527 H HA -0.159 4.397 4.556 -0.000 0.000 0.233 527 H C 0.587 175.937 175.328 0.036 0.000 1.102 527 H CA 1.364 57.456 56.048 0.073 0.000 1.184 527 H CB -1.327 28.411 29.762 -0.040 0.000 1.216 527 H HN 0.853 nan 8.280 nan 0.000 0.317 528 N N 0.086 118.834 118.700 0.080 0.000 2.687 528 N HA 0.144 4.884 4.740 -0.000 0.000 0.275 528 N C 0.178 175.692 175.510 0.006 0.000 1.789 528 N CA 0.659 53.727 53.050 0.030 0.000 0.806 528 N CB 1.035 39.511 38.487 -0.018 0.000 1.256 528 N HN 0.295 nan 8.380 nan 0.000 0.500 529 S N -0.817 114.901 115.700 0.029 0.000 2.629 529 S HA 0.141 4.611 4.470 -0.000 0.000 0.236 529 S C 0.442 175.049 174.600 0.012 0.000 1.010 529 S CA -0.395 57.810 58.200 0.008 0.000 0.981 529 S CB 0.341 63.548 63.200 0.012 0.000 0.919 529 S HN 0.245 nan 8.310 nan 0.000 0.514 530 L N 2.878 124.116 121.223 0.025 0.000 2.499 530 L HA 0.286 4.626 4.340 -0.000 0.000 0.273 530 L C -0.152 176.722 176.870 0.007 0.000 1.195 530 L CA 0.943 55.797 54.840 0.023 0.000 0.882 530 L CB 0.312 42.394 42.059 0.038 0.000 1.133 530 L HN 0.289 nan 8.230 nan 0.000 0.483 531 Q N 7.235 127.033 119.800 -0.004 0.000 2.571 531 Q HA 0.389 4.729 4.340 -0.000 0.000 0.243 531 Q C -2.224 173.763 176.000 -0.022 0.000 1.055 531 Q CA -1.736 54.053 55.803 -0.023 0.000 0.815 531 Q CB 1.061 29.774 28.738 -0.041 0.000 1.151 531 Q HN 0.552 nan 8.270 nan 0.000 0.519 532 P HA 0.073 nan 4.420 nan 0.000 0.277 532 P C -0.619 176.671 177.300 -0.017 0.000 1.240 532 P CA -0.505 62.594 63.100 -0.001 0.000 0.798 532 P CB 0.904 32.618 31.700 0.023 0.000 0.979 533 N N 2.129 120.820 118.700 -0.016 0.000 2.807 533 N HA 0.159 4.899 4.740 -0.000 0.000 0.259 533 N C -0.545 174.962 175.510 -0.005 0.000 1.149 533 N CA -0.251 52.785 53.050 -0.023 0.000 1.042 533 N CB -1.011 37.464 38.487 -0.020 0.000 1.367 533 N HN 0.411 nan 8.380 nan 0.000 0.516 534 I N 2.085 122.657 120.570 0.003 0.000 2.392 534 I HA 0.466 4.636 4.170 -0.000 0.000 0.295 534 I C -0.355 175.777 176.117 0.024 0.000 0.985 534 I CA -0.316 60.998 61.300 0.022 0.000 1.221 534 I CB 1.107 39.134 38.000 0.045 0.000 1.366 534 I HN 0.453 nan 8.210 nan 0.000 0.467 535 T N 3.889 118.458 114.554 0.024 0.000 2.906 535 T HA 0.698 5.048 4.350 -0.000 0.000 0.295 535 T C -0.906 173.812 174.700 0.029 0.000 1.075 535 T CA -0.733 61.381 62.100 0.023 0.000 1.005 535 T CB 1.860 70.735 68.868 0.012 0.000 1.136 535 T HN 0.294 nan 8.240 nan 0.000 0.498 536 V N 1.663 121.596 119.914 0.031 0.000 2.531 536 V HA 0.404 4.524 4.120 -0.000 0.000 0.301 536 V C -0.435 175.685 176.094 0.043 0.000 1.034 536 V CA -0.912 61.416 62.300 0.045 0.000 0.865 536 V CB 1.781 33.638 31.823 0.056 0.000 0.995 536 V HN 1.069 nan 8.190 nan 0.000 0.424 537 D N 3.428 123.858 120.400 0.050 0.000 2.343 537 D HA 0.248 4.888 4.640 -0.000 0.000 0.255 537 D C 1.105 177.440 176.300 0.059 0.000 1.187 537 D CA 0.392 54.408 54.000 0.027 0.000 0.875 537 D CB 2.123 42.922 40.800 -0.002 0.000 1.136 537 D HN 0.677 nan 8.370 nan 0.000 0.469 538 A N 4.256 127.091 122.820 0.026 0.000 1.986 538 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 538 A C 1.908 179.507 177.584 0.025 0.000 1.171 538 A CA 1.636 53.701 52.037 0.046 0.000 0.640 538 A CB -0.101 18.881 19.000 -0.031 0.000 0.811 538 A HN 0.693 nan 8.150 nan 0.000 0.451 539 Q N -1.305 118.439 119.800 -0.093 0.000 2.159 539 Q HA -0.017 4.323 4.340 -0.000 0.000 0.194 539 Q C 2.213 177.908 176.000 -0.509 0.000 0.968 539 Q CA 1.620 57.285 55.803 -0.230 0.000 0.837 539 Q CB -0.281 28.370 28.738 -0.145 0.000 0.920 539 Q HN 0.752 nan 8.270 nan 0.000 0.485 540 T N -2.859 111.494 114.554 -0.334 0.000 3.088 540 T HA -0.037 4.313 4.350 -0.000 0.000 0.259 540 T C -0.118 174.428 174.700 -0.257 0.000 1.122 540 T CA 0.252 62.154 62.100 -0.329 0.000 1.095 540 T CB -0.051 68.734 68.868 -0.138 0.000 0.930 540 T HN 0.290 nan 8.240 nan 0.000 0.508 541 Y N 0.444 120.733 120.300 -0.019 0.000 4.881 541 Y HA -0.194 4.356 4.550 -0.000 0.000 0.241 541 Y C 0.277 176.162 175.900 -0.025 0.000 0.985 541 Y CA -0.290 57.797 58.100 -0.022 0.000 1.976 541 Y CB -2.914 35.531 38.460 -0.026 0.000 1.528 541 Y HN 0.506 nan 8.280 nan 0.000 0.581 542 E N 0.490 120.744 120.200 0.090 0.000 2.384 542 E HA 0.354 4.704 4.350 -0.000 0.000 0.266 542 E C 0.006 176.631 176.600 0.042 0.000 1.012 542 E CA -0.089 56.339 56.400 0.047 0.000 0.901 542 E CB 1.122 30.831 29.700 0.016 0.000 0.967 542 E HN 0.037 nan 8.360 nan 0.000 0.435 543 V N 4.447 124.377 119.914 0.027 0.000 2.439 543 V HA 0.362 4.482 4.120 -0.000 0.000 0.282 543 V C 0.156 176.260 176.094 0.016 0.000 1.039 543 V CA -0.457 61.857 62.300 0.023 0.000 0.913 543 V CB 1.082 32.912 31.823 0.011 0.000 0.983 543 V HN 0.603 nan 8.190 nan 0.000 0.460 544 R N 2.929 123.440 120.500 0.018 0.000 2.686 544 R HA 0.768 5.108 4.340 -0.000 0.000 0.283 544 R C -1.688 174.620 176.300 0.015 0.000 0.978 544 R CA -0.728 55.380 56.100 0.014 0.000 0.897 544 R CB 2.639 32.945 30.300 0.010 0.000 1.192 544 R HN 0.501 nan 8.270 nan 0.000 0.457 545 V N 3.166 123.088 119.914 0.013 0.000 2.409 545 V HA 0.156 4.276 4.120 -0.000 0.000 0.291 545 V C -0.272 175.827 176.094 0.008 0.000 1.020 545 V CA -0.525 61.782 62.300 0.013 0.000 0.848 545 V CB 1.563 33.396 31.823 0.017 0.000 0.990 545 V HN 0.869 nan 8.190 nan 0.000 0.430 546 D N 4.336 124.738 120.400 0.004 0.000 2.837 546 D HA -0.218 4.421 4.640 -0.000 0.000 0.230 546 D C 1.361 177.663 176.300 0.002 0.000 1.152 546 D CA 1.773 55.774 54.000 0.001 0.000 0.736 546 D CB -1.058 39.743 40.800 0.002 0.000 1.084 546 D HN 1.371 nan 8.370 nan 0.000 0.429 547 G N -0.075 108.727 108.800 0.003 0.000 2.284 547 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.247 547 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.247 547 G C 0.179 175.081 174.900 0.004 0.000 1.012 547 G CA 0.751 45.853 45.100 0.002 0.000 0.618 547 G HN 0.723 nan 8.290 nan 0.000 0.521 548 E N 1.068 121.271 120.200 0.006 0.000 2.366 548 E HA 0.546 4.896 4.350 -0.000 0.000 0.266 548 E C -0.025 176.580 176.600 0.009 0.000 1.051 548 E CA -0.930 55.475 56.400 0.007 0.000 0.884 548 E CB 1.491 31.196 29.700 0.009 0.000 1.006 548 E HN 0.377 nan 8.360 nan 0.000 0.417 549 L N 3.940 125.168 121.223 0.009 0.000 2.319 549 L HA 0.225 4.565 4.340 -0.000 0.000 0.280 549 L C -0.840 176.037 176.870 0.011 0.000 1.099 549 L CA -0.292 54.553 54.840 0.009 0.000 0.828 549 L CB 0.701 42.765 42.059 0.009 0.000 1.150 549 L HN 0.566 nan 8.230 nan 0.000 0.442 550 I N 5.015 125.591 120.570 0.009 0.000 2.339 550 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 550 I C 0.294 176.412 176.117 0.002 0.000 0.994 550 I CA -0.067 61.238 61.300 0.007 0.000 1.191 550 I CB 0.824 38.826 38.000 0.003 0.000 1.343 550 I HN 0.693 nan 8.210 nan 0.000 0.458 551 T N 4.088 118.648 114.554 0.010 0.000 2.718 551 T HA 0.696 5.046 4.350 -0.000 0.000 0.306 551 T C -1.244 173.482 174.700 0.044 0.000 1.485 551 T CA -0.304 61.804 62.100 0.015 0.000 0.997 551 T CB 1.469 70.350 68.868 0.022 0.000 1.504 551 T HN 0.779 nan 8.240 nan 0.000 0.497 552 S N 0.867 116.617 115.700 0.084 0.000 2.615 552 S HA 0.732 5.202 4.470 -0.000 0.000 0.269 552 S C -1.758 172.970 174.600 0.213 0.000 1.161 552 S CA -1.006 57.269 58.200 0.126 0.000 0.817 552 S CB 1.841 65.117 63.200 0.127 0.000 1.131 552 S HN 0.654 nan 8.310 nan 0.000 0.467 553 E N 1.895 122.179 120.200 0.140 0.000 2.242 553 E HA 0.479 4.829 4.350 -0.000 0.000 0.275 553 E C -2.551 174.000 176.600 -0.082 0.000 1.002 553 E CA -2.229 54.213 56.400 0.069 0.000 0.841 553 E CB 1.227 30.937 29.700 0.016 0.000 1.109 553 E HN 0.485 nan 8.360 nan 0.000 0.394 554 P HA 0.123 nan 4.420 nan 0.000 0.276 554 P C -0.843 176.267 177.300 -0.316 0.000 1.243 554 P CA -0.225 62.414 63.100 -0.767 0.000 0.768 554 P CB 0.746 31.847 31.700 -0.999 0.000 0.856 555 A N 3.751 126.441 122.820 -0.216 0.000 2.401 555 A HA 0.180 4.500 4.320 -0.000 0.000 0.259 555 A C 1.296 178.829 177.584 -0.085 0.000 1.103 555 A CA -0.353 51.629 52.037 -0.091 0.000 0.789 555 A CB 0.070 19.057 19.000 -0.022 0.000 1.035 555 A HN 0.649 nan 8.150 nan 0.000 0.491 556 D N 1.083 121.454 120.400 -0.048 0.000 2.277 556 D HA 0.062 4.702 4.640 -0.000 0.000 0.209 556 D C 0.153 176.444 176.300 -0.015 0.000 0.970 556 D CA 0.647 54.625 54.000 -0.037 0.000 0.874 556 D CB -0.037 40.746 40.800 -0.029 0.000 0.982 556 D HN 0.211 nan 8.370 nan 0.000 0.504 557 V N 0.866 120.780 119.914 0.001 0.000 2.841 557 V HA 0.424 4.544 4.120 -0.000 0.000 0.310 557 V C -0.563 175.544 176.094 0.021 0.000 1.090 557 V CA -0.879 61.428 62.300 0.010 0.000 0.930 557 V CB 2.693 34.523 31.823 0.012 0.000 1.014 557 V HN 0.061 nan 8.190 nan 0.000 0.425 558 L N 4.157 125.387 121.223 0.011 0.000 2.333 558 L HA 0.668 5.008 4.340 -0.000 0.000 0.263 558 L C -2.493 174.349 176.870 -0.046 0.000 1.014 558 L CA -1.749 53.085 54.840 -0.010 0.000 0.820 558 L CB 2.854 44.916 42.059 0.006 0.000 1.352 558 L HN 0.459 nan 8.230 nan 0.000 0.421 559 P HA 0.386 nan 4.420 nan 0.000 0.282 559 P C -0.339 176.955 177.300 -0.011 0.000 1.287 559 P CA -0.579 62.446 63.100 -0.126 0.000 0.792 559 P CB 0.444 31.938 31.700 -0.344 0.000 1.163 560 M N -2.692 116.955 119.600 0.079 0.000 2.393 560 M HA -0.278 4.202 4.480 -0.000 0.000 0.201 560 M C 0.232 176.679 176.300 0.245 0.000 0.403 560 M CA 0.776 56.101 55.300 0.041 0.000 0.471 560 M CB -2.205 30.345 32.600 -0.083 0.000 1.669 560 M HN 0.491 nan 8.290 nan 0.000 0.864 561 A N -0.255 122.754 122.820 0.315 0.000 2.970 561 A HA 0.328 4.648 4.320 -0.000 0.000 0.197 561 A C 1.036 178.844 177.584 0.372 0.000 1.411 561 A CA 0.252 52.477 52.037 0.314 0.000 1.518 561 A CB 0.016 19.100 19.000 0.140 0.000 1.658 561 A HN 0.443 nan 8.150 nan 0.000 0.539 562 Q N -0.236 119.683 119.800 0.199 0.000 2.376 562 Q HA -0.169 4.171 4.340 -0.000 0.000 0.211 562 Q C 1.921 177.958 176.000 0.061 0.000 0.986 562 Q CA 1.532 57.417 55.803 0.138 0.000 0.886 562 Q CB -0.166 28.610 28.738 0.064 0.000 0.927 562 Q HN 0.548 nan 8.270 nan 0.000 0.457 563 R N -0.550 119.951 120.500 0.002 0.000 2.236 563 R HA -0.106 4.234 4.340 -0.000 0.000 0.208 563 R C 0.729 176.769 176.300 -0.434 0.000 1.036 563 R CA 0.965 56.913 56.100 -0.254 0.000 1.001 563 R CB 0.277 30.328 30.300 -0.415 0.000 0.896 563 R HN 0.275 nan 8.270 nan 0.000 0.464 564 Y N -1.835 118.412 120.300 -0.088 0.000 2.535 564 Y HA 0.262 4.812 4.550 -0.000 0.000 0.264 564 Y C -0.125 175.534 175.900 -0.402 0.000 1.087 564 Y CA -0.460 57.484 58.100 -0.259 0.000 1.285 564 Y CB 0.525 38.713 38.460 -0.454 0.000 1.200 564 Y HN -0.166 nan 8.280 nan 0.000 0.514 565 F N 0.174 120.236 119.950 0.187 0.000 2.420 565 F HA 0.265 4.792 4.527 -0.000 0.000 0.342 565 F C 0.853 176.674 175.800 0.035 0.000 1.113 565 F CA -0.914 57.161 58.000 0.127 0.000 1.059 565 F CB 1.381 40.457 39.000 0.126 0.000 1.128 565 F HN -0.185 nan 8.300 nan 0.000 0.475 566 L N 2.454 123.786 121.223 0.182 0.000 2.201 566 L HA 0.085 4.425 4.340 -0.000 0.000 0.212 566 L C -0.435 176.233 176.870 -0.337 0.000 1.105 566 L CA 1.876 56.664 54.840 -0.086 0.000 0.775 566 L CB -0.379 41.644 42.059 -0.060 0.000 0.913 566 L HN 0.426 nan 8.230 nan 0.000 0.440 567 F N 0.000 120.040 119.950 0.150 0.000 2.286 567 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 567 F CA 0.000 58.050 58.000 0.083 0.000 1.383 567 F CB 0.000 39.030 39.000 0.050 0.000 1.145 567 F HN 0.000 nan 8.300 nan 0.000 0.574