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 3hl2_1_C DATA FIRST_RESID 20 DATA SEQUENCE QGCEARRSHE HLIRLLLEKG KCPENGWDES TLELFLHELA IMDSNNFLGN DATA SEQUENCE CGVGEREGRV ASALVARRHY RFIHGIGRSG DISAVQPKAA GSSLLNKITN DATA SEQUENCE SLVLDIIKLA GVHTVANCFV VPMATGMSLT LCFLTLRHKR PKAKYIIWPR DATA SEQUENCE IDQKSCFKSM ITAGFEPVVI ENVLEGDELR TDLKAVEAKV QELGPDCILC DATA SEQUENCE IHSTTSCFAP RVPDRLEELA VICANYDIPH IVNNAYGVQS SKCMHLIQQG DATA SEQUENCE ARVGRIDAFV QSLDKNFMVP VGGAIIAGFN DSFIQEISKM YPGRASASPS DATA SEQUENCE LDVLITLLSL GSNGYKKLLK ERKEMFSYLS NQIKKLSEAY NERLLHTPHN DATA SEQUENCE PISLAMTLKT LDEHRDKAVT QLGSMLFTRQ VSGARVVPLG SMQTVSGYTF DATA SEQUENCE RGFMSHTNNY PCAYLNAASA IGMKMQDVDL FIKRLDRCLK AVRKE 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 176.005 176.000 0.009 0.000 1.003 20 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 20 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 21 G N 0.244 109.049 108.800 0.008 0.000 2.631 21 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.219 21 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.219 21 G C 1.354 176.262 174.900 0.014 0.000 1.214 21 G CA 1.689 46.795 45.100 0.010 0.000 0.785 21 G HN 1.065 nan 8.290 nan 0.000 0.596 22 C N 1.014 120.323 119.300 0.014 0.000 2.503 22 C HA 0.668 5.126 4.460 -0.003 0.000 0.356 22 C C 0.911 175.913 174.990 0.019 0.000 1.168 22 C CA -0.515 58.514 59.018 0.018 0.000 1.655 22 C CB -0.957 26.793 27.740 0.017 0.000 1.660 22 C HN 0.681 nan 8.230 nan 0.000 0.484 23 E N 0.714 120.926 120.200 0.021 0.000 2.679 23 E HA 0.180 4.528 4.350 -0.003 0.000 0.221 23 E C 1.607 178.220 176.600 0.023 0.000 0.928 23 E CA 0.664 57.074 56.400 0.017 0.000 1.296 23 E CB 0.306 30.010 29.700 0.006 0.000 1.235 23 E HN 0.630 nan 8.360 nan 0.000 0.622 24 A N 1.870 124.713 122.820 0.039 0.000 1.845 24 A HA -0.185 4.133 4.320 -0.003 0.000 0.215 24 A C 2.071 179.725 177.584 0.117 0.000 1.195 24 A CA 1.570 53.646 52.037 0.065 0.000 0.616 24 A CB -0.474 18.571 19.000 0.076 0.000 0.832 24 A HN 0.211 nan 8.150 nan 0.000 0.443 25 R N -0.556 120.019 120.500 0.125 0.000 2.133 25 R HA -0.199 4.139 4.340 -0.003 0.000 0.247 25 R C 2.272 178.644 176.300 0.120 0.000 1.151 25 R CA 1.578 57.775 56.100 0.162 0.000 0.971 25 R CB -0.513 29.839 30.300 0.086 0.000 0.866 25 R HN 0.487 nan 8.270 nan 0.000 0.447 26 R N 0.283 120.816 120.500 0.056 0.000 2.154 26 R HA -0.141 4.197 4.340 -0.003 0.000 0.248 26 R C 2.288 178.585 176.300 -0.005 0.000 1.155 26 R CA 1.630 57.745 56.100 0.026 0.000 0.979 26 R CB -0.297 30.005 30.300 0.003 0.000 0.869 26 R HN 0.199 nan 8.270 nan 0.000 0.452 27 S N -0.660 114.995 115.700 -0.075 0.000 2.387 27 S HA -0.053 4.415 4.470 -0.003 0.000 0.226 27 S C 1.597 176.047 174.600 -0.252 0.000 1.026 27 S CA 0.637 58.721 58.200 -0.194 0.000 0.972 27 S CB -0.066 62.954 63.200 -0.301 0.000 0.814 27 S HN 0.450 nan 8.310 nan 0.000 0.477 28 H N 1.063 120.076 119.070 -0.096 0.000 2.343 28 H HA 0.103 4.657 4.556 -0.004 0.000 0.303 28 H C 2.165 177.397 175.328 -0.161 0.000 1.068 28 H CA 0.957 56.896 56.048 -0.183 0.000 1.359 28 H CB -0.343 29.335 29.762 -0.140 0.000 1.402 28 H HN 0.315 nan 8.280 nan 0.000 0.515 29 E N 0.643 120.885 120.200 0.070 0.000 2.086 29 E HA -0.227 4.121 4.350 -0.003 0.000 0.200 29 E C 2.176 178.783 176.600 0.012 0.000 1.012 29 E CA 1.031 57.457 56.400 0.044 0.000 0.812 29 E CB -0.462 29.277 29.700 0.064 0.000 0.743 29 E HN 0.596 nan 8.360 nan 0.000 0.453 30 H N 0.524 119.550 119.070 -0.074 0.000 2.389 30 H HA -0.034 4.520 4.556 -0.004 0.000 0.299 30 H C 2.320 177.587 175.328 -0.102 0.000 1.081 30 H CA 0.991 56.995 56.048 -0.074 0.000 1.345 30 H CB -0.062 29.656 29.762 -0.074 0.000 1.393 30 H HN 0.111 nan 8.280 nan 0.000 0.520 31 L N 0.113 121.241 121.223 -0.158 0.000 2.056 31 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 31 L C 2.798 179.528 176.870 -0.233 0.000 1.078 31 L CA 0.930 55.605 54.840 -0.276 0.000 0.749 31 L CB -0.269 41.415 42.059 -0.625 0.000 0.901 31 L HN 0.223 nan 8.230 nan 0.000 0.433 32 I N -0.458 119.933 120.570 -0.298 0.000 2.202 32 I HA -0.288 3.880 4.170 -0.003 0.000 0.242 32 I C 2.799 178.884 176.117 -0.053 0.000 1.091 32 I CA 1.056 62.264 61.300 -0.153 0.000 1.368 32 I CB -0.259 37.683 38.000 -0.096 0.000 1.058 32 I HN 0.214 nan 8.210 nan 0.000 0.410 33 R N 1.242 121.698 120.500 -0.073 0.000 2.103 33 R HA -0.246 4.092 4.340 -0.003 0.000 0.242 33 R C 2.303 178.548 176.300 -0.092 0.000 1.142 33 R CA 1.821 57.884 56.100 -0.062 0.000 0.960 33 R CB -0.500 29.755 30.300 -0.075 0.000 0.858 33 R HN 0.263 nan 8.270 nan 0.000 0.439 34 L N 0.581 121.700 121.223 -0.173 0.000 2.131 34 L HA -0.066 4.272 4.340 -0.003 0.000 0.210 34 L C 2.016 178.859 176.870 -0.045 0.000 1.092 34 L CA 1.399 56.151 54.840 -0.146 0.000 0.759 34 L CB -0.410 41.519 42.059 -0.216 0.000 0.903 34 L HN 0.401 nan 8.230 nan 0.000 0.435 35 L N -1.181 120.043 121.223 0.000 0.000 2.109 35 L HA -0.099 4.239 4.340 -0.003 0.000 0.207 35 L C 2.081 178.940 176.870 -0.018 0.000 1.086 35 L CA 1.670 56.509 54.840 -0.001 0.000 0.760 35 L CB -0.412 41.653 42.059 0.009 0.000 0.910 35 L HN 0.265 nan 8.230 nan 0.000 0.437 36 L N -0.678 120.545 121.223 0.001 0.000 2.131 36 L HA -0.095 4.243 4.340 -0.003 0.000 0.206 36 L C 2.530 179.406 176.870 0.010 0.000 1.087 36 L CA 1.371 56.226 54.840 0.024 0.000 0.767 36 L CB -0.666 41.428 42.059 0.058 0.000 0.917 36 L HN 0.424 nan 8.230 nan 0.000 0.441 37 E N 1.024 121.221 120.200 -0.004 0.000 2.072 37 E HA -0.186 4.162 4.350 -0.003 0.000 0.191 37 E C 1.721 178.317 176.600 -0.007 0.000 0.985 37 E CA 1.159 57.555 56.400 -0.006 0.000 0.801 37 E CB 0.282 29.972 29.700 -0.017 0.000 0.750 37 E HN 0.420 nan 8.360 nan 0.000 0.452 38 K N -1.495 118.897 120.400 -0.013 0.000 2.412 38 K HA 0.179 4.497 4.320 -0.003 0.000 0.202 38 K C 0.980 177.571 176.600 -0.016 0.000 1.102 38 K CA 0.458 56.738 56.287 -0.011 0.000 1.027 38 K CB 1.234 33.728 32.500 -0.010 0.000 0.931 38 K HN 0.235 nan 8.250 nan 0.000 0.557 39 G N 2.864 111.650 108.800 -0.023 0.000 2.212 39 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.267 39 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.267 39 G C -0.004 174.866 174.900 -0.051 0.000 1.002 39 G CA 0.730 45.807 45.100 -0.037 0.000 0.729 39 G HN 0.054 nan 8.290 nan 0.000 0.517 40 K N -0.522 119.853 120.400 -0.043 0.000 2.090 40 K HA 0.523 4.842 4.320 -0.003 0.000 0.250 40 K C 0.952 177.507 176.600 -0.075 0.000 1.004 40 K CA -1.025 55.235 56.287 -0.045 0.000 0.919 40 K CB 0.579 33.068 32.500 -0.019 0.000 1.045 40 K HN 0.162 nan 8.250 nan 0.000 0.471 41 C N 2.643 121.895 119.300 -0.081 0.000 2.679 41 C HA 0.138 4.596 4.460 -0.003 0.000 0.417 41 C C -1.813 173.133 174.990 -0.072 0.000 1.302 41 C CA -0.784 58.166 59.018 -0.114 0.000 1.973 41 C CB -0.588 27.097 27.740 -0.090 0.000 2.715 41 C HN 0.511 nan 8.230 nan 0.000 0.628 42 P HA 0.111 nan 4.420 nan 0.000 0.268 42 P C 0.468 177.783 177.300 0.025 0.000 1.205 42 P CA 0.228 63.338 63.100 0.017 0.000 0.771 42 P CB 0.446 32.175 31.700 0.048 0.000 0.858 43 E N 1.133 121.366 120.200 0.055 0.000 2.023 43 E HA -0.127 4.221 4.350 -0.003 0.000 0.196 43 E C 0.206 176.843 176.600 0.061 0.000 1.003 43 E CA 1.134 57.565 56.400 0.052 0.000 0.809 43 E CB -0.046 29.686 29.700 0.053 0.000 0.755 43 E HN 0.501 nan 8.360 nan 0.000 0.449 44 N N 0.445 119.195 118.700 0.083 0.000 2.421 44 N HA 0.171 4.909 4.740 -0.003 0.000 0.285 44 N C -0.279 175.311 175.510 0.133 0.000 1.027 44 N CA -0.044 53.060 53.050 0.090 0.000 0.918 44 N CB 1.614 40.150 38.487 0.081 0.000 1.152 44 N HN 0.057 nan 8.380 nan 0.000 0.485 45 G N 1.036 109.901 108.800 0.109 0.000 2.464 45 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.231 45 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.231 45 G C -0.217 174.847 174.900 0.274 0.000 1.267 45 G CA -0.183 44.993 45.100 0.127 0.000 0.863 45 G HN 0.420 nan 8.290 nan 0.000 0.559 46 W N 0.161 121.466 121.300 0.009 0.000 2.126 46 W HA 0.292 4.951 4.660 -0.003 0.000 0.346 46 W C 0.380 176.922 176.519 0.038 0.000 1.279 46 W CA -0.800 56.556 57.345 0.019 0.000 1.259 46 W CB 0.283 29.749 29.460 0.009 0.000 1.133 46 W HN 0.374 nan 8.180 nan 0.000 0.592 47 D N 0.787 121.338 120.400 0.252 0.000 2.339 47 D HA 0.010 4.648 4.640 -0.003 0.000 0.245 47 D C 1.330 177.753 176.300 0.206 0.000 1.115 47 D CA -0.055 54.053 54.000 0.181 0.000 0.917 47 D CB 0.720 41.599 40.800 0.133 0.000 1.192 47 D HN 0.403 nan 8.370 nan 0.000 0.428 48 E N 0.318 120.614 120.200 0.160 0.000 2.085 48 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 48 E C 1.898 178.585 176.600 0.146 0.000 0.994 48 E CA 1.444 57.936 56.400 0.153 0.000 0.801 48 E CB 0.008 29.781 29.700 0.122 0.000 0.743 48 E HN 0.472 nan 8.360 nan 0.000 0.453 49 S N 0.916 116.689 115.700 0.121 0.000 2.369 49 S HA -0.263 4.205 4.470 -0.003 0.000 0.225 49 S C 2.203 176.825 174.600 0.038 0.000 1.043 49 S CA 2.033 60.275 58.200 0.069 0.000 1.074 49 S CB -1.133 62.113 63.200 0.077 0.000 0.962 49 S HN 0.185 nan 8.310 nan 0.000 0.433 50 T N 3.116 117.741 114.554 0.118 0.000 2.652 50 T HA -0.034 4.314 4.350 -0.003 0.000 0.267 50 T C 1.779 176.605 174.700 0.210 0.000 1.039 50 T CA 1.401 63.551 62.100 0.084 0.000 1.153 50 T CB -0.730 68.080 68.868 -0.097 0.000 0.863 50 T HN 0.284 nan 8.240 nan 0.000 0.428 51 L N 1.377 122.838 121.223 0.396 0.000 1.989 51 L HA -0.121 4.217 4.340 -0.003 0.000 0.211 51 L C 2.347 179.386 176.870 0.281 0.000 1.071 51 L CA 1.894 57.030 54.840 0.493 0.000 0.749 51 L CB -0.642 41.610 42.059 0.321 0.000 0.890 51 L HN 0.268 nan 8.230 nan 0.000 0.431 52 E N -0.825 119.457 120.200 0.136 0.000 2.106 52 E HA -0.226 4.122 4.350 -0.003 0.000 0.192 52 E C 2.144 178.669 176.600 -0.125 0.000 0.984 52 E CA 1.189 57.576 56.400 -0.022 0.000 0.806 52 E CB -0.289 29.442 29.700 0.052 0.000 0.750 52 E HN 0.454 nan 8.360 nan 0.000 0.458 53 L N 0.749 121.997 121.223 0.042 0.000 1.989 53 L HA -0.215 4.123 4.340 -0.003 0.000 0.211 53 L C 2.187 179.150 176.870 0.155 0.000 1.071 53 L CA 1.675 56.566 54.840 0.085 0.000 0.749 53 L CB -0.589 41.466 42.059 -0.007 0.000 0.890 53 L HN 0.090 nan 8.230 nan 0.000 0.431 54 F N -0.197 119.794 119.950 0.068 0.000 2.065 54 F HA -0.263 4.261 4.527 -0.004 0.000 0.298 54 F C 2.117 177.998 175.800 0.135 0.000 1.112 54 F CA 2.011 60.095 58.000 0.140 0.000 1.212 54 F CB -0.635 38.546 39.000 0.302 0.000 0.975 54 F HN 0.069 nan 8.300 nan 0.000 0.476 55 L N -0.524 120.649 121.223 -0.084 0.000 2.079 55 L HA -0.296 4.042 4.340 -0.003 0.000 0.210 55 L C 2.529 179.383 176.870 -0.027 0.000 1.081 55 L CA 1.985 56.738 54.840 -0.146 0.000 0.752 55 L CB -1.053 40.926 42.059 -0.133 0.000 0.896 55 L HN 0.294 nan 8.230 nan 0.000 0.433 56 H N -0.712 118.391 119.070 0.054 0.000 2.389 56 H HA -0.125 4.429 4.556 -0.003 0.000 0.299 56 H C 2.147 177.449 175.328 -0.043 0.000 1.081 56 H CA 0.967 57.015 56.048 0.000 0.000 1.345 56 H CB 0.174 29.956 29.762 0.034 0.000 1.393 56 H HN 0.374 nan 8.280 nan 0.000 0.520 57 E N 0.598 120.852 120.200 0.090 0.000 2.204 57 E HA -0.152 4.196 4.350 -0.003 0.000 0.195 57 E C 1.926 178.525 176.600 -0.001 0.000 0.990 57 E CA 0.688 57.121 56.400 0.055 0.000 0.821 57 E CB 0.107 29.864 29.700 0.095 0.000 0.750 57 E HN 0.488 nan 8.360 nan 0.000 0.477 58 L N 0.242 121.417 121.223 -0.080 0.000 2.084 58 L HA -0.049 4.289 4.340 -0.003 0.000 0.202 58 L C 2.636 179.494 176.870 -0.020 0.000 1.074 58 L CA 0.711 55.539 54.840 -0.021 0.000 0.757 58 L CB -0.494 41.555 42.059 -0.016 0.000 0.918 58 L HN 0.106 nan 8.230 nan 0.000 0.444 59 A N 1.319 123.993 122.820 -0.244 0.000 1.903 59 A HA -0.266 4.052 4.320 -0.003 0.000 0.219 59 A C 2.068 179.481 177.584 -0.286 0.000 1.191 59 A CA 2.319 53.977 52.037 -0.632 0.000 0.638 59 A CB -1.103 17.461 19.000 -0.727 0.000 0.823 59 A HN 0.605 nan 8.150 nan 0.000 0.451 60 I N -3.892 116.598 120.570 -0.133 0.000 3.241 60 I HA -0.023 4.146 4.170 -0.003 0.000 0.280 60 I C 1.870 178.000 176.117 0.022 0.000 1.320 60 I CA 1.131 62.401 61.300 -0.049 0.000 1.413 60 I CB -0.264 37.747 38.000 0.019 0.000 1.060 60 I HN 0.223 nan 8.210 nan 0.000 0.500 61 M N 0.350 119.945 119.600 -0.008 0.000 2.541 61 M HA 0.131 4.609 4.480 -0.003 0.000 0.252 61 M C -0.207 176.010 176.300 -0.138 0.000 1.125 61 M CA 0.475 55.813 55.300 0.064 0.000 1.091 61 M CB -0.028 32.620 32.600 0.081 0.000 1.420 61 M HN 0.161 nan 8.290 nan 0.000 0.486 62 D N 0.210 120.449 120.400 -0.267 0.000 2.304 62 D HA 0.060 4.698 4.640 -0.003 0.000 0.250 62 D C 1.121 176.931 176.300 -0.817 0.000 1.107 62 D CA 0.053 53.849 54.000 -0.339 0.000 0.885 62 D CB 1.377 42.103 40.800 -0.123 0.000 1.192 62 D HN 0.124 nan 8.370 nan 0.000 0.436 63 S N 3.031 118.278 115.700 -0.755 0.000 2.365 63 S HA -0.289 4.179 4.470 -0.003 0.000 0.225 63 S C 1.500 175.850 174.600 -0.417 0.000 1.039 63 S CA 1.368 59.059 58.200 -0.849 0.000 1.033 63 S CB -0.462 62.645 63.200 -0.155 0.000 0.887 63 S HN 0.644 nan 8.310 nan 0.000 0.447 64 N N 2.742 121.339 118.700 -0.171 0.000 2.258 64 N HA -0.179 4.559 4.740 -0.003 0.000 0.187 64 N C 0.889 176.308 175.510 -0.152 0.000 1.012 64 N CA 1.590 54.556 53.050 -0.139 0.000 0.870 64 N CB -0.942 37.394 38.487 -0.251 0.000 0.977 64 N HN 0.445 nan 8.380 nan 0.000 0.434 65 N N -0.347 118.212 118.700 -0.235 0.000 2.336 65 N HA 0.088 4.826 4.740 -0.003 0.000 0.189 65 N C -0.496 175.007 175.510 -0.012 0.000 1.113 65 N CA -0.155 52.805 53.050 -0.150 0.000 0.858 65 N CB -0.177 38.195 38.487 -0.192 0.000 0.970 65 N HN 0.073 nan 8.380 nan 0.000 0.471 66 F N 1.223 121.161 119.950 -0.019 0.000 2.563 66 F HA 0.047 4.575 4.527 0.001 0.000 0.363 66 F C 1.964 177.753 175.800 -0.018 0.000 1.123 66 F CA -0.508 57.483 58.000 -0.014 0.000 1.307 66 F CB 0.380 39.380 39.000 -0.001 0.000 1.115 66 F HN -0.115 nan 8.300 nan 0.000 0.592 67 L N 2.175 123.509 121.223 0.186 0.000 2.027 67 L HA -0.069 4.269 4.340 -0.003 0.000 0.206 67 L C 1.844 178.749 176.870 0.058 0.000 1.074 67 L CA 1.485 56.372 54.840 0.078 0.000 0.745 67 L CB -0.678 41.403 42.059 0.037 0.000 0.898 67 L HN 0.764 nan 8.230 nan 0.000 0.433 68 G N -0.080 108.746 108.800 0.043 0.000 3.939 68 G HA2 0.127 4.085 3.960 -0.003 0.000 0.268 68 G HA3 0.127 4.085 3.960 -0.003 0.000 0.268 68 G C -0.505 174.424 174.900 0.050 0.000 1.172 68 G CA -0.235 44.879 45.100 0.023 0.000 1.614 68 G HN 0.173 nan 8.290 nan 0.000 0.639 69 N N 0.077 118.831 118.700 0.090 0.000 2.400 69 N HA 0.533 5.271 4.740 -0.003 0.000 0.288 69 N C -0.116 175.436 175.510 0.070 0.000 1.024 69 N CA -0.572 52.549 53.050 0.118 0.000 0.894 69 N CB 1.432 40.029 38.487 0.182 0.000 1.173 69 N HN 0.290 nan 8.380 nan 0.000 0.487 70 C N 1.517 120.854 119.300 0.062 0.000 2.456 70 C HA 0.975 5.433 4.460 -0.003 0.000 0.325 70 C C 0.513 175.531 174.990 0.047 0.000 1.217 70 C CA -0.857 58.187 59.018 0.043 0.000 1.687 70 C CB 0.437 28.195 27.740 0.029 0.000 2.270 70 C HN 0.710 nan 8.230 nan 0.000 0.499 71 G N 1.702 110.524 108.800 0.037 0.000 2.478 71 G HA2 0.578 4.536 3.960 -0.003 0.000 0.317 71 G HA3 0.578 4.536 3.960 -0.003 0.000 0.317 71 G C 0.013 174.929 174.900 0.027 0.000 1.259 71 G CA -0.114 45.009 45.100 0.038 0.000 0.933 71 G HN 1.904 nan 8.290 nan 0.000 0.478 72 V N 0.798 120.727 119.914 0.025 0.000 3.159 72 V HA 0.574 4.692 4.120 -0.003 0.000 0.333 72 V C 0.874 176.978 176.094 0.016 0.000 1.424 72 V CA 0.245 62.556 62.300 0.018 0.000 1.125 72 V CB 0.035 31.867 31.823 0.015 0.000 1.075 72 V HN 0.719 nan 8.190 nan 0.000 0.482 73 G N 0.994 109.807 108.800 0.021 0.000 2.537 73 G HA2 0.502 4.460 3.960 -0.003 0.000 0.297 73 G HA3 0.502 4.460 3.960 -0.003 0.000 0.297 73 G C 0.604 175.516 174.900 0.020 0.000 1.310 73 G CA 0.456 45.567 45.100 0.019 0.000 1.027 73 G HN 0.355 nan 8.290 nan 0.000 0.505 74 E N -0.934 119.277 120.200 0.018 0.000 2.364 74 E HA 0.001 4.349 4.350 -0.003 0.000 0.196 74 E C 0.910 177.525 176.600 0.024 0.000 0.990 74 E CA 0.076 56.486 56.400 0.016 0.000 0.886 74 E CB 0.405 30.111 29.700 0.011 0.000 0.866 74 E HN 0.379 nan 8.360 nan 0.000 0.493 75 R N 0.829 121.351 120.500 0.037 0.000 2.358 75 R HA 0.152 4.490 4.340 -0.003 0.000 0.309 75 R C -0.220 176.153 176.300 0.123 0.000 1.026 75 R CA -0.120 56.018 56.100 0.063 0.000 0.909 75 R CB 0.709 31.044 30.300 0.058 0.000 1.153 75 R HN -0.160 nan 8.270 nan 0.000 0.515 76 E N 2.554 122.821 120.200 0.113 0.000 2.601 76 E HA 0.140 4.488 4.350 -0.003 0.000 0.219 76 E C 0.612 177.224 176.600 0.020 0.000 0.964 76 E CA 0.429 56.914 56.400 0.141 0.000 1.050 76 E CB 1.594 31.329 29.700 0.058 0.000 1.068 76 E HN 0.991 nan 8.360 nan 0.000 0.496 77 G N 2.706 111.429 108.800 -0.129 0.000 2.198 77 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.260 77 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.260 77 G C 0.206 174.977 174.900 -0.215 0.000 1.025 77 G CA 0.378 45.239 45.100 -0.399 0.000 0.769 77 G HN 0.146 nan 8.290 nan 0.000 0.507 78 R N -0.911 119.523 120.500 -0.109 0.000 2.590 78 R HA 0.449 4.787 4.340 -0.003 0.000 0.274 78 R C -0.019 176.240 176.300 -0.068 0.000 1.061 78 R CA 0.016 56.072 56.100 -0.073 0.000 1.081 78 R CB 1.132 31.409 30.300 -0.038 0.000 0.984 78 R HN 0.150 nan 8.270 nan 0.000 0.448 79 V N 2.393 122.273 119.914 -0.057 0.000 2.447 79 V HA 0.213 4.332 4.120 -0.003 0.000 0.292 79 V C 0.708 176.786 176.094 -0.026 0.000 1.021 79 V CA -0.499 61.776 62.300 -0.042 0.000 0.850 79 V CB 1.320 33.116 31.823 -0.045 0.000 1.005 79 V HN 1.015 nan 8.190 nan 0.000 0.426 80 A N 3.427 126.236 122.820 -0.017 0.000 1.858 80 A HA -0.023 4.295 4.320 -0.003 0.000 0.216 80 A C 1.500 179.079 177.584 -0.009 0.000 1.190 80 A CA 1.797 53.828 52.037 -0.011 0.000 0.617 80 A CB -0.123 18.873 19.000 -0.007 0.000 0.827 80 A HN 0.854 nan 8.150 nan 0.000 0.443 81 S N -1.295 114.404 115.700 -0.003 0.000 2.480 81 S HA 0.540 5.008 4.470 -0.003 0.000 0.286 81 S C 0.920 175.519 174.600 -0.002 0.000 1.180 81 S CA -0.023 58.177 58.200 0.000 0.000 1.075 81 S CB 1.434 64.639 63.200 0.009 0.000 0.996 81 S HN 0.783 nan 8.310 nan 0.000 0.487 82 A N 5.328 128.142 122.820 -0.010 0.000 2.014 82 A HA 0.101 4.419 4.320 -0.003 0.000 0.218 82 A C 1.977 179.551 177.584 -0.017 0.000 1.163 82 A CA 0.847 52.873 52.037 -0.018 0.000 0.652 82 A CB -0.660 18.325 19.000 -0.025 0.000 0.808 82 A HN 0.884 nan 8.150 nan 0.000 0.449 83 L N -0.525 120.691 121.223 -0.011 0.000 2.042 83 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 83 L C 2.529 179.399 176.870 -0.001 0.000 1.076 83 L CA 1.309 56.140 54.840 -0.014 0.000 0.749 83 L CB -0.766 41.287 42.059 -0.009 0.000 0.893 83 L HN 0.257 nan 8.230 nan 0.000 0.432 84 V N 0.159 120.092 119.914 0.033 0.000 2.261 84 V HA -0.295 3.823 4.120 -0.003 0.000 0.246 84 V C 2.809 178.992 176.094 0.148 0.000 1.047 84 V CA 1.851 64.215 62.300 0.106 0.000 1.015 84 V CB -0.970 30.918 31.823 0.108 0.000 0.642 84 V HN 0.485 nan 8.190 nan 0.000 0.446 85 A N -0.010 122.850 122.820 0.067 0.000 1.892 85 A HA -0.269 4.050 4.320 -0.003 0.000 0.218 85 A C 2.383 179.983 177.584 0.026 0.000 1.188 85 A CA 2.137 54.200 52.037 0.043 0.000 0.631 85 A CB -0.535 18.456 19.000 -0.015 0.000 0.822 85 A HN 0.527 nan 8.150 nan 0.000 0.447 86 R N -0.644 119.840 120.500 -0.027 0.000 2.075 86 R HA -0.116 4.222 4.340 -0.003 0.000 0.232 86 R C 2.417 178.629 176.300 -0.147 0.000 1.126 86 R CA 1.434 57.473 56.100 -0.101 0.000 0.963 86 R CB -0.363 29.870 30.300 -0.111 0.000 0.858 86 R HN 0.776 nan 8.270 nan 0.000 0.435 87 R N 0.204 120.639 120.500 -0.108 0.000 2.285 87 R HA -0.069 4.269 4.340 -0.003 0.000 0.213 87 R C 0.656 176.854 176.300 -0.171 0.000 1.068 87 R CA 1.334 57.331 56.100 -0.172 0.000 1.004 87 R CB -0.107 30.067 30.300 -0.210 0.000 0.873 87 R HN 0.356 nan 8.270 nan 0.000 0.467 88 H N -0.457 118.686 119.070 0.122 0.000 2.542 88 H HA 0.076 4.630 4.556 -0.004 0.000 0.283 88 H C -0.428 175.160 175.328 0.434 0.000 1.059 88 H CA -0.288 55.912 56.048 0.254 0.000 1.162 88 H CB 0.166 30.029 29.762 0.169 0.000 1.539 88 H HN 0.163 nan 8.280 nan 0.000 0.543 89 Y N 1.100 121.514 120.300 0.189 0.000 3.721 89 Y HA -0.361 4.187 4.550 -0.004 0.000 0.218 89 Y C 0.773 176.639 175.900 -0.056 0.000 1.188 89 Y CA 0.835 59.023 58.100 0.147 0.000 1.607 89 Y CB -2.076 36.539 38.460 0.259 0.000 1.496 89 Y HN 0.365 nan 8.280 nan 0.000 0.626 90 R N -3.984 116.545 120.500 0.049 0.000 3.989 90 R HA -0.235 4.103 4.340 -0.003 0.000 0.377 90 R C -0.603 175.560 176.300 -0.228 0.000 1.158 90 R CA 1.110 57.138 56.100 -0.119 0.000 1.035 90 R CB -2.274 27.911 30.300 -0.193 0.000 1.557 90 R HN 0.281 nan 8.270 nan 0.000 0.551 91 F N 1.092 121.080 119.950 0.065 0.000 2.423 91 F HA 0.196 4.722 4.527 -0.003 0.000 0.356 91 F C 1.803 177.559 175.800 -0.075 0.000 1.170 91 F CA -0.476 57.524 58.000 -0.000 0.000 1.163 91 F CB 0.557 39.575 39.000 0.029 0.000 1.318 91 F HN -0.059 nan 8.300 nan 0.000 0.569 92 I N 1.122 121.683 120.570 -0.014 0.000 3.790 92 I HA -0.034 4.135 4.170 -0.003 0.000 0.305 92 I C 1.959 178.007 176.117 -0.115 0.000 1.253 92 I CA 0.463 61.681 61.300 -0.138 0.000 1.355 92 I CB -0.797 37.054 38.000 -0.248 0.000 1.137 92 I HN 0.552 nan 8.210 nan 0.000 0.435 93 H N 2.002 121.068 119.070 -0.006 0.000 2.546 93 H HA 0.225 4.778 4.556 -0.004 0.000 0.277 93 H C 1.398 176.713 175.328 -0.023 0.000 1.004 93 H CA 0.767 56.803 56.048 -0.020 0.000 1.231 93 H CB 0.029 29.776 29.762 -0.025 0.000 1.382 93 H HN 0.402 nan 8.280 nan 0.000 0.580 94 G N 0.812 109.663 108.800 0.084 0.000 2.741 94 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.222 94 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.222 94 G C 0.006 174.906 174.900 0.000 0.000 1.364 94 G CA -0.113 44.998 45.100 0.020 0.000 0.866 94 G HN 0.406 nan 8.290 nan 0.000 0.555 95 I N -1.848 118.695 120.570 -0.046 0.000 2.603 95 I HA 0.805 4.973 4.170 -0.003 0.000 0.300 95 I C 0.886 176.953 176.117 -0.084 0.000 1.017 95 I CA -0.405 60.851 61.300 -0.073 0.000 1.098 95 I CB 1.434 39.368 38.000 -0.110 0.000 1.279 95 I HN 2.676 nan 8.210 nan 0.000 0.437 96 G N 3.829 112.578 108.800 -0.084 0.000 2.828 96 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.463 96 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.463 96 G C -0.484 174.379 174.900 -0.061 0.000 1.394 96 G CA -0.574 44.474 45.100 -0.086 0.000 0.862 96 G HN 0.941 nan 8.290 nan 0.000 0.540 97 R N -0.665 119.801 120.500 -0.056 0.000 2.730 97 R HA 0.670 5.008 4.340 -0.003 0.000 0.228 97 R C 2.183 178.471 176.300 -0.021 0.000 1.312 97 R CA -0.092 55.982 56.100 -0.043 0.000 1.093 97 R CB 0.413 30.685 30.300 -0.047 0.000 1.583 97 R HN 0.937 nan 8.270 nan 0.000 0.535 98 S N -0.981 114.709 115.700 -0.017 0.000 2.515 98 S HA -0.028 4.441 4.470 -0.003 0.000 0.231 98 S C 1.393 175.991 174.600 -0.003 0.000 0.987 98 S CA 0.774 58.974 58.200 -0.001 0.000 0.936 98 S CB 0.106 63.301 63.200 -0.007 0.000 0.766 98 S HN 0.774 nan 8.310 nan 0.000 0.528 99 G N -0.379 108.411 108.800 -0.017 0.000 3.062 99 G HA2 0.293 4.251 3.960 -0.003 0.000 0.228 99 G HA3 0.293 4.251 3.960 -0.003 0.000 0.228 99 G C -0.417 174.462 174.900 -0.035 0.000 1.094 99 G CA -0.087 44.998 45.100 -0.025 0.000 0.782 99 G HN 0.443 nan 8.290 nan 0.000 0.541 100 D N -0.320 120.055 120.400 -0.040 0.000 2.688 100 D HA 0.074 4.712 4.640 -0.003 0.000 0.210 100 D C -0.204 176.037 176.300 -0.099 0.000 1.333 100 D CA -0.649 53.305 54.000 -0.076 0.000 0.920 100 D CB 1.767 42.515 40.800 -0.088 0.000 1.554 100 D HN -0.091 nan 8.370 nan 0.000 0.579 101 I N 2.610 123.095 120.570 -0.141 0.000 3.555 101 I HA 0.106 4.274 4.170 -0.003 0.000 0.304 101 I C 1.078 177.053 176.117 -0.236 0.000 1.246 101 I CA 1.290 62.460 61.300 -0.217 0.000 1.220 101 I CB -0.431 37.360 38.000 -0.347 0.000 1.001 101 I HN 0.476 nan 8.210 nan 0.000 0.513 102 S N -0.217 115.366 115.700 -0.196 0.000 2.800 102 S HA 0.686 5.154 4.470 -0.003 0.000 0.266 102 S C 0.800 175.326 174.600 -0.122 0.000 1.029 102 S CA 0.156 58.249 58.200 -0.178 0.000 1.302 102 S CB -0.154 62.907 63.200 -0.233 0.000 1.212 102 S HN 0.317 nan 8.310 nan 0.000 0.683 103 A N 1.136 123.893 122.820 -0.104 0.000 2.354 103 A HA 0.689 5.007 4.320 -0.003 0.000 0.269 103 A C 0.330 177.875 177.584 -0.065 0.000 1.109 103 A CA -0.215 51.776 52.037 -0.077 0.000 0.800 103 A CB 0.421 19.381 19.000 -0.068 0.000 1.045 103 A HN 0.509 nan 8.150 nan 0.000 0.489 104 V N 2.178 122.061 119.914 -0.051 0.000 2.614 104 V HA 0.217 4.335 4.120 -0.003 0.000 0.291 104 V C 0.396 176.465 176.094 -0.041 0.000 1.049 104 V CA 0.157 62.433 62.300 -0.040 0.000 1.038 104 V CB 1.163 32.971 31.823 -0.025 0.000 0.980 104 V HN 0.988 nan 8.190 nan 0.000 0.481 105 Q N 7.164 126.937 119.800 -0.046 0.000 2.307 105 Q HA 0.408 4.746 4.340 -0.003 0.000 0.262 105 Q C -2.121 173.849 176.000 -0.051 0.000 0.961 105 Q CA -1.553 54.213 55.803 -0.062 0.000 0.882 105 Q CB 2.120 30.800 28.738 -0.096 0.000 1.264 105 Q HN 0.359 nan 8.270 nan 0.000 0.446 106 P HA -0.129 nan 4.420 nan 0.000 0.220 106 P C 0.190 177.477 177.300 -0.021 0.000 1.148 106 P CA 1.264 64.358 63.100 -0.011 0.000 0.803 106 P CB 0.327 32.024 31.700 -0.004 0.000 0.782 107 K N -0.554 119.786 120.400 -0.099 0.000 2.057 107 K HA 0.037 4.355 4.320 -0.003 0.000 0.206 107 K C 1.016 177.503 176.600 -0.189 0.000 1.050 107 K CA 1.253 57.426 56.287 -0.189 0.000 0.935 107 K CB -0.161 32.094 32.500 -0.408 0.000 0.715 107 K HN 0.021 nan 8.250 nan 0.000 0.439 108 A N 0.077 122.807 122.820 -0.150 0.000 3.165 108 A HA 0.508 4.826 4.320 -0.003 0.000 0.331 108 A C 0.692 178.275 177.584 -0.002 0.000 1.034 108 A CA -0.142 51.872 52.037 -0.039 0.000 0.906 108 A CB 0.427 19.436 19.000 0.016 0.000 1.054 108 A HN 0.209 nan 8.150 nan 0.000 0.484 109 A N 0.640 123.463 122.820 0.005 0.000 1.908 109 A HA 0.085 4.403 4.320 -0.003 0.000 0.218 109 A C 2.182 179.797 177.584 0.051 0.000 1.181 109 A CA 2.287 54.345 52.037 0.035 0.000 0.627 109 A CB -0.833 18.209 19.000 0.069 0.000 0.818 109 A HN 1.038 nan 8.150 nan 0.000 0.445 110 G N -0.933 107.907 108.800 0.067 0.000 2.433 110 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.216 110 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.216 110 G C 1.869 176.861 174.900 0.154 0.000 1.186 110 G CA 1.281 46.454 45.100 0.120 0.000 0.779 110 G HN 0.468 nan 8.290 nan 0.000 0.543 111 S N 0.687 116.495 115.700 0.179 0.000 2.359 111 S HA -0.210 4.258 4.470 -0.003 0.000 0.224 111 S C 2.802 177.395 174.600 -0.011 0.000 1.035 111 S CA 2.023 60.282 58.200 0.099 0.000 1.018 111 S CB -0.454 62.824 63.200 0.130 0.000 0.876 111 S HN 0.666 nan 8.310 nan 0.000 0.448 112 S N 1.472 117.172 115.700 0.000 0.000 2.383 112 S HA -0.100 4.368 4.470 -0.003 0.000 0.229 112 S C 1.868 176.451 174.600 -0.028 0.000 1.030 112 S CA 1.227 59.410 58.200 -0.027 0.000 1.002 112 S CB -0.556 62.630 63.200 -0.022 0.000 0.829 112 S HN 0.329 nan 8.310 nan 0.000 0.467 113 L N 1.430 122.652 121.223 -0.003 0.000 2.093 113 L HA 0.205 4.543 4.340 -0.003 0.000 0.208 113 L C 2.330 179.195 176.870 -0.009 0.000 1.085 113 L CA 1.642 56.489 54.840 0.011 0.000 0.755 113 L CB -0.856 41.230 42.059 0.046 0.000 0.904 113 L HN 0.552 nan 8.230 nan 0.000 0.435 114 L N -0.514 120.673 121.223 -0.060 0.000 2.046 114 L HA -0.260 4.078 4.340 -0.003 0.000 0.208 114 L C 2.330 179.121 176.870 -0.131 0.000 1.077 114 L CA 1.923 56.680 54.840 -0.138 0.000 0.747 114 L CB -0.535 41.320 42.059 -0.340 0.000 0.896 114 L HN 0.435 nan 8.230 nan 0.000 0.432 115 N N 0.439 119.065 118.700 -0.122 0.000 2.069 115 N HA -0.263 4.475 4.740 -0.003 0.000 0.191 115 N C 1.813 177.270 175.510 -0.087 0.000 1.031 115 N CA 1.938 54.921 53.050 -0.112 0.000 0.852 115 N CB -0.100 38.326 38.487 -0.101 0.000 1.018 115 N HN 0.302 nan 8.380 nan 0.000 0.423 116 K N -0.216 120.146 120.400 -0.063 0.000 2.063 116 K HA -0.052 4.266 4.320 -0.003 0.000 0.208 116 K C 2.065 178.636 176.600 -0.048 0.000 1.048 116 K CA 1.301 57.559 56.287 -0.048 0.000 0.928 116 K CB -0.132 32.352 32.500 -0.027 0.000 0.713 116 K HN 0.279 nan 8.250 nan 0.000 0.442 117 I N 0.383 120.931 120.570 -0.037 0.000 2.233 117 I HA -0.239 3.929 4.170 -0.003 0.000 0.243 117 I C 2.147 178.210 176.117 -0.090 0.000 1.093 117 I CA 1.136 62.412 61.300 -0.039 0.000 1.380 117 I CB -0.580 37.430 38.000 0.017 0.000 1.067 117 I HN 0.173 nan 8.210 nan 0.000 0.413 118 T N 1.129 115.615 114.554 -0.113 0.000 2.635 118 T HA -0.200 4.148 4.350 -0.003 0.000 0.267 118 T C 1.731 176.330 174.700 -0.168 0.000 1.040 118 T CA 1.839 63.840 62.100 -0.164 0.000 1.156 118 T CB -0.426 68.333 68.868 -0.182 0.000 0.863 118 T HN 0.283 nan 8.240 nan 0.000 0.430 119 N N 0.712 119.334 118.700 -0.131 0.000 2.104 119 N HA -0.081 4.657 4.740 -0.003 0.000 0.190 119 N C 2.148 177.592 175.510 -0.110 0.000 1.024 119 N CA 1.244 54.225 53.050 -0.115 0.000 0.853 119 N CB -0.739 37.707 38.487 -0.068 0.000 1.008 119 N HN 0.297 nan 8.380 nan 0.000 0.424 120 S N 0.423 116.067 115.700 -0.092 0.000 2.368 120 S HA 0.042 4.510 4.470 -0.003 0.000 0.225 120 S C 1.989 176.530 174.600 -0.098 0.000 1.030 120 S CA 0.601 58.754 58.200 -0.079 0.000 0.999 120 S CB -0.211 62.953 63.200 -0.061 0.000 0.844 120 S HN 0.213 nan 8.310 nan 0.000 0.459 121 L N 0.803 121.949 121.223 -0.129 0.000 2.017 121 L HA -0.080 4.259 4.340 -0.003 0.000 0.208 121 L C 2.519 179.290 176.870 -0.166 0.000 1.073 121 L CA 1.214 55.961 54.840 -0.155 0.000 0.745 121 L CB -0.802 41.137 42.059 -0.200 0.000 0.894 121 L HN 0.231 nan 8.230 nan 0.000 0.432 122 V N 0.051 119.840 119.914 -0.208 0.000 2.332 122 V HA -0.305 3.813 4.120 -0.003 0.000 0.248 122 V C 2.456 178.473 176.094 -0.129 0.000 1.055 122 V CA 1.726 63.888 62.300 -0.230 0.000 1.038 122 V CB -0.350 31.290 31.823 -0.306 0.000 0.651 122 V HN 0.317 nan 8.190 nan 0.000 0.450 123 L N 0.411 121.566 121.223 -0.113 0.000 2.042 123 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 123 L C 2.109 178.953 176.870 -0.043 0.000 1.076 123 L CA 2.507 57.303 54.840 -0.074 0.000 0.749 123 L CB -0.726 41.295 42.059 -0.063 0.000 0.893 123 L HN 0.405 nan 8.230 nan 0.000 0.432 124 D N -0.767 119.602 120.400 -0.050 0.000 2.084 124 D HA -0.213 4.425 4.640 -0.003 0.000 0.194 124 D C 2.107 178.395 176.300 -0.019 0.000 0.990 124 D CA 1.491 55.474 54.000 -0.028 0.000 0.826 124 D CB -0.075 40.699 40.800 -0.043 0.000 0.971 124 D HN 0.305 nan 8.370 nan 0.000 0.453 125 I N 0.596 121.138 120.570 -0.047 0.000 2.286 125 I HA -0.181 3.988 4.170 -0.003 0.000 0.248 125 I C 2.313 178.431 176.117 0.002 0.000 1.115 125 I CA 0.710 61.981 61.300 -0.049 0.000 1.392 125 I CB -0.321 37.600 38.000 -0.131 0.000 1.065 125 I HN 0.170 nan 8.210 nan 0.000 0.418 126 I N -0.088 120.493 120.570 0.017 0.000 2.163 126 I HA -0.371 3.797 4.170 -0.003 0.000 0.243 126 I C 2.433 178.548 176.117 -0.004 0.000 1.085 126 I CA 1.446 62.770 61.300 0.039 0.000 1.347 126 I CB -0.412 37.614 38.000 0.043 0.000 1.044 126 I HN 0.197 nan 8.210 nan 0.000 0.408 127 K N 0.652 121.046 120.400 -0.010 0.000 2.009 127 K HA -0.204 4.114 4.320 -0.003 0.000 0.210 127 K C 1.905 178.433 176.600 -0.119 0.000 1.049 127 K CA 1.713 57.975 56.287 -0.041 0.000 0.929 127 K CB -0.428 32.113 32.500 0.069 0.000 0.714 127 K HN 0.267 nan 8.250 nan 0.000 0.440 128 L N -1.598 119.634 121.223 0.014 0.000 2.622 128 L HA 0.160 4.498 4.340 -0.003 0.000 0.233 128 L C 1.657 178.550 176.870 0.039 0.000 1.156 128 L CA 1.170 56.054 54.840 0.073 0.000 0.866 128 L CB -0.167 41.954 42.059 0.105 0.000 0.980 128 L HN -0.052 nan 8.230 nan 0.000 0.448 129 A N -0.729 122.085 122.820 -0.010 0.000 2.220 129 A HA 0.635 4.953 4.320 -0.003 0.000 0.211 129 A C 1.846 179.395 177.584 -0.057 0.000 1.176 129 A CA 0.543 52.591 52.037 0.018 0.000 0.834 129 A CB -0.138 18.902 19.000 0.067 0.000 0.868 129 A HN 0.648 nan 8.150 nan 0.000 0.488 130 G N -1.958 106.718 108.800 -0.206 0.000 3.382 130 G HA2 -0.051 3.908 3.960 -0.003 0.000 0.214 130 G HA3 -0.051 3.908 3.960 -0.003 0.000 0.214 130 G C -0.037 174.664 174.900 -0.332 0.000 1.025 130 G CA 0.173 45.134 45.100 -0.231 0.000 0.869 130 G HN 0.539 nan 8.290 nan 0.000 0.458 131 V N 4.192 123.956 119.914 -0.249 0.000 2.221 131 V HA 0.347 4.465 4.120 -0.003 0.000 0.258 131 V C 1.202 177.247 176.094 -0.081 0.000 1.179 131 V CA -0.501 61.741 62.300 -0.097 0.000 1.022 131 V CB 0.131 31.952 31.823 -0.003 0.000 1.228 131 V HN 0.379 nan 8.190 nan 0.000 0.487 132 H N 2.279 121.413 119.070 0.106 0.000 2.529 132 H HA -0.044 4.510 4.556 -0.003 0.000 0.277 132 H C 2.058 177.457 175.328 0.118 0.000 0.999 132 H CA 1.594 57.698 56.048 0.093 0.000 1.256 132 H CB 0.225 30.030 29.762 0.071 0.000 1.402 132 H HN 0.714 nan 8.280 nan 0.000 0.566 133 T N -1.437 113.284 114.554 0.279 0.000 3.206 133 T HA 0.169 4.517 4.350 -0.003 0.000 0.253 133 T C 0.710 175.634 174.700 0.373 0.000 1.042 133 T CA -0.233 62.047 62.100 0.301 0.000 0.931 133 T CB -0.624 68.413 68.868 0.282 0.000 1.029 133 T HN -0.049 nan 8.240 nan 0.000 0.564 134 V N 1.744 121.776 119.914 0.197 0.000 2.673 134 V HA 0.519 4.637 4.120 -0.003 0.000 0.303 134 V C 1.365 177.457 176.094 -0.002 0.000 1.046 134 V CA 0.556 62.823 62.300 -0.055 0.000 1.126 134 V CB 0.315 32.121 31.823 -0.029 0.000 0.934 134 V HN 0.605 nan 8.190 nan 0.000 0.487 135 A N 5.344 128.132 122.820 -0.054 0.000 1.997 135 A HA 0.329 4.647 4.320 -0.003 0.000 0.212 135 A C 0.830 178.408 177.584 -0.010 0.000 1.178 135 A CA 0.840 52.892 52.037 0.025 0.000 0.698 135 A CB -0.107 18.942 19.000 0.081 0.000 0.842 135 A HN 0.909 nan 8.150 nan 0.000 0.458 136 N N -2.418 116.244 118.700 -0.063 0.000 3.452 136 N HA 0.380 5.118 4.740 -0.003 0.000 0.231 136 N C -1.184 174.262 175.510 -0.107 0.000 1.264 136 N CA 0.233 53.250 53.050 -0.055 0.000 0.928 136 N CB 1.007 39.485 38.487 -0.015 0.000 1.547 136 N HN 0.710 nan 8.380 nan 0.000 0.509 137 C N 0.022 119.274 119.300 -0.080 0.000 3.320 137 C HA 0.993 5.451 4.460 -0.003 0.000 0.335 137 C C -1.699 173.296 174.990 0.009 0.000 1.430 137 C CA -1.209 57.726 59.018 -0.140 0.000 1.271 137 C CB 0.452 28.031 27.740 -0.268 0.000 1.609 137 C HN 0.728 nan 8.230 nan 0.000 0.457 138 F N -1.125 118.697 119.950 -0.213 0.000 2.678 138 F HA 0.757 5.282 4.527 -0.003 0.000 0.308 138 F C -1.349 174.328 175.800 -0.204 0.000 1.118 138 F CA -1.218 56.664 58.000 -0.197 0.000 0.959 138 F CB 0.760 39.650 39.000 -0.184 0.000 1.305 138 F HN 0.554 nan 8.300 nan 0.000 0.443 139 V N 3.374 123.237 119.914 -0.085 0.000 2.461 139 V HA 0.524 4.642 4.120 -0.003 0.000 0.275 139 V C -0.518 175.540 176.094 -0.059 0.000 1.047 139 V CA -0.589 61.609 62.300 -0.170 0.000 0.955 139 V CB 1.224 32.944 31.823 -0.171 0.000 0.988 139 V HN 0.791 nan 8.190 nan 0.000 0.471 140 V N 8.038 127.869 119.914 -0.138 0.000 2.448 140 V HA 0.541 4.659 4.120 -0.003 0.000 0.295 140 V C -2.140 173.900 176.094 -0.090 0.000 1.025 140 V CA -2.201 60.054 62.300 -0.074 0.000 0.859 140 V CB 2.512 34.333 31.823 -0.003 0.000 0.988 140 V HN 0.802 nan 8.190 nan 0.000 0.431 141 P HA 0.192 nan 4.420 nan 0.000 0.269 141 P C -0.294 177.011 177.300 0.008 0.000 1.601 141 P CA 0.645 63.715 63.100 -0.050 0.000 0.831 141 P CB -0.316 31.349 31.700 -0.058 0.000 1.688 142 M N -0.686 118.924 119.600 0.016 0.000 2.777 142 M HA 0.612 5.090 4.480 -0.003 0.000 0.307 142 M C 0.721 177.034 176.300 0.022 0.000 1.228 142 M CA -1.206 54.122 55.300 0.046 0.000 0.871 142 M CB 1.911 34.566 32.600 0.092 0.000 1.721 142 M HN -0.125 nan 8.290 nan 0.000 0.487 143 A N 0.312 123.153 122.820 0.035 0.000 2.281 143 A HA 0.227 4.545 4.320 -0.003 0.000 0.271 143 A C 1.006 178.606 177.584 0.026 0.000 1.196 143 A CA 0.200 52.259 52.037 0.037 0.000 0.807 143 A CB -0.302 18.728 19.000 0.050 0.000 1.138 143 A HN 0.907 nan 8.150 nan 0.000 0.506 144 T N -0.228 114.352 114.554 0.044 0.000 2.894 144 T HA 0.052 4.400 4.350 -0.003 0.000 0.258 144 T C 2.007 176.731 174.700 0.041 0.000 1.043 144 T CA 1.269 63.393 62.100 0.040 0.000 1.141 144 T CB -0.625 68.293 68.868 0.082 0.000 0.873 144 T HN 0.873 nan 8.240 nan 0.000 0.449 145 G N 2.158 111.001 108.800 0.072 0.000 2.459 145 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.217 145 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.217 145 G C 1.570 176.486 174.900 0.027 0.000 1.183 145 G CA 0.785 45.930 45.100 0.076 0.000 0.776 145 G HN 0.238 nan 8.290 nan 0.000 0.552 146 M N 1.019 120.635 119.600 0.027 0.000 2.159 146 M HA -0.018 4.460 4.480 -0.003 0.000 0.263 146 M C 2.787 179.077 176.300 -0.017 0.000 1.063 146 M CA 1.022 56.331 55.300 0.015 0.000 1.110 146 M CB -0.942 31.680 32.600 0.037 0.000 1.374 146 M HN 0.208 nan 8.290 nan 0.000 0.411 147 S N 0.818 116.499 115.700 -0.032 0.000 2.368 147 S HA -0.074 4.394 4.470 -0.003 0.000 0.225 147 S C 1.982 176.476 174.600 -0.176 0.000 1.030 147 S CA 0.932 59.085 58.200 -0.079 0.000 0.999 147 S CB -0.242 62.896 63.200 -0.103 0.000 0.844 147 S HN 0.419 nan 8.310 nan 0.000 0.459 148 L N 0.862 121.956 121.223 -0.214 0.000 2.012 148 L HA -0.163 4.175 4.340 -0.003 0.000 0.210 148 L C 2.708 179.122 176.870 -0.759 0.000 1.073 148 L CA 1.354 55.905 54.840 -0.482 0.000 0.748 148 L CB -1.212 40.648 42.059 -0.332 0.000 0.891 148 L HN 0.311 nan 8.230 nan 0.000 0.431 149 T N 0.248 114.600 114.554 -0.337 0.000 2.665 149 T HA -0.254 4.094 4.350 -0.003 0.000 0.268 149 T C 1.822 176.462 174.700 -0.100 0.000 1.035 149 T CA 1.633 63.661 62.100 -0.119 0.000 1.151 149 T CB -0.356 68.528 68.868 0.027 0.000 0.862 149 T HN 0.127 nan 8.240 nan 0.000 0.438 150 L N 0.732 121.902 121.223 -0.088 0.000 2.081 150 L HA -0.115 4.223 4.340 -0.003 0.000 0.212 150 L C 2.468 179.314 176.870 -0.041 0.000 1.080 150 L CA 1.540 56.370 54.840 -0.016 0.000 0.754 150 L CB -0.822 41.262 42.059 0.042 0.000 0.893 150 L HN 0.361 nan 8.230 nan 0.000 0.433 151 C N -1.188 117.996 119.300 -0.195 0.000 2.446 151 C HA -0.114 4.344 4.460 -0.003 0.000 0.277 151 C C 2.475 177.460 174.990 -0.009 0.000 1.275 151 C CA 0.345 59.269 59.018 -0.156 0.000 1.727 151 C CB -1.221 26.337 27.740 -0.303 0.000 2.010 151 C HN 0.549 nan 8.230 nan 0.000 0.486 152 F N 1.309 121.263 119.950 0.008 0.000 2.134 152 F HA -0.045 4.481 4.527 -0.003 0.000 0.299 152 F C 2.209 178.063 175.800 0.091 0.000 1.097 152 F CA 0.909 58.885 58.000 -0.040 0.000 1.264 152 F CB -1.494 37.462 39.000 -0.073 0.000 1.001 152 F HN 0.151 nan 8.300 nan 0.000 0.479 153 L N -0.653 120.748 121.223 0.295 0.000 2.079 153 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 153 L C 2.286 179.313 176.870 0.263 0.000 1.081 153 L CA 1.669 56.663 54.840 0.257 0.000 0.752 153 L CB -1.151 41.010 42.059 0.170 0.000 0.896 153 L HN 0.169 nan 8.230 nan 0.000 0.433 154 T N -0.050 114.640 114.554 0.226 0.000 2.812 154 T HA -0.080 4.268 4.350 -0.003 0.000 0.264 154 T C 1.990 176.874 174.700 0.306 0.000 1.042 154 T CA 0.883 63.135 62.100 0.254 0.000 1.140 154 T CB -0.138 68.815 68.868 0.142 0.000 0.870 154 T HN 0.187 nan 8.240 nan 0.000 0.445 155 L N 0.915 122.302 121.223 0.273 0.000 2.083 155 L HA -0.101 4.237 4.340 -0.003 0.000 0.209 155 L C 2.872 179.830 176.870 0.148 0.000 1.083 155 L CA 1.289 56.256 54.840 0.212 0.000 0.752 155 L CB -0.589 41.552 42.059 0.136 0.000 0.899 155 L HN 0.243 nan 8.230 nan 0.000 0.433 156 R N -0.263 120.330 120.500 0.154 0.000 2.112 156 R HA -0.242 4.096 4.340 -0.003 0.000 0.242 156 R C 2.306 178.608 176.300 0.004 0.000 1.137 156 R CA 1.997 58.177 56.100 0.133 0.000 0.944 156 R CB -0.413 29.962 30.300 0.126 0.000 0.857 156 R HN 0.453 nan 8.270 nan 0.000 0.435 157 H N 0.089 119.243 119.070 0.140 0.000 2.457 157 H HA -0.020 4.534 4.556 -0.003 0.000 0.294 157 H C 1.776 177.160 175.328 0.094 0.000 1.064 157 H CA 1.123 57.232 56.048 0.101 0.000 1.330 157 H CB 0.147 29.962 29.762 0.087 0.000 1.395 157 H HN 0.246 nan 8.280 nan 0.000 0.541 158 K N 0.980 121.505 120.400 0.208 0.000 2.296 158 K HA 0.027 4.345 4.320 -0.003 0.000 0.200 158 K C 0.564 177.220 176.600 0.093 0.000 1.048 158 K CA 0.484 56.858 56.287 0.145 0.000 0.966 158 K CB 0.398 32.984 32.500 0.142 0.000 0.754 158 K HN 0.255 nan 8.250 nan 0.000 0.466 159 R N 0.345 120.895 120.500 0.084 0.000 2.687 159 R HA 0.165 4.503 4.340 -0.003 0.000 0.264 159 R C -2.278 174.059 176.300 0.062 0.000 1.715 159 R CA -1.163 54.973 56.100 0.059 0.000 1.633 159 R CB 1.107 31.430 30.300 0.039 0.000 1.353 159 R HN -0.121 nan 8.270 nan 0.000 0.653 160 P HA -0.198 nan 4.420 nan 0.000 0.218 160 P C 1.257 178.577 177.300 0.033 0.000 1.148 160 P CA 1.376 64.498 63.100 0.037 0.000 0.822 160 P CB 0.327 32.048 31.700 0.034 0.000 0.784 161 K N -0.832 119.590 120.400 0.035 0.000 2.505 161 K HA 0.445 4.763 4.320 -0.003 0.000 0.192 161 K C 1.030 177.647 176.600 0.029 0.000 1.025 161 K CA 0.651 56.953 56.287 0.026 0.000 1.086 161 K CB -1.034 31.483 32.500 0.028 0.000 0.840 161 K HN 0.295 nan 8.250 nan 0.000 0.514 162 A N 0.018 122.872 122.820 0.057 0.000 2.331 162 A HA 0.596 4.914 4.320 -0.003 0.000 0.283 162 A C 1.281 178.925 177.584 0.100 0.000 1.142 162 A CA 0.305 52.380 52.037 0.064 0.000 0.812 162 A CB 0.882 19.907 19.000 0.043 0.000 1.074 162 A HN 0.602 nan 8.150 nan 0.000 0.497 163 K N 1.318 121.687 120.400 -0.052 0.000 2.474 163 K HA 0.398 4.716 4.320 -0.003 0.000 0.202 163 K C -0.158 176.302 176.600 -0.232 0.000 1.248 163 K CA 0.566 56.716 56.287 -0.228 0.000 0.946 163 K CB 0.173 32.286 32.500 -0.645 0.000 1.102 163 K HN 0.728 nan 8.250 nan 0.000 0.541 164 Y N -0.348 120.015 120.300 0.104 0.000 2.446 164 Y HA 0.675 5.223 4.550 -0.003 0.000 0.338 164 Y C 0.042 175.901 175.900 -0.068 0.000 1.055 164 Y CA -1.934 56.189 58.100 0.038 0.000 1.101 164 Y CB 1.646 40.123 38.460 0.029 0.000 1.221 164 Y HN -0.028 nan 8.280 nan 0.000 0.460 165 I N 3.977 124.591 120.570 0.073 0.000 2.389 165 I HA 0.354 4.522 4.170 -0.003 0.000 0.288 165 I C -0.663 175.521 176.117 0.111 0.000 0.999 165 I CA -0.538 60.737 61.300 -0.042 0.000 1.129 165 I CB 1.232 39.052 38.000 -0.300 0.000 1.288 165 I HN 0.441 nan 8.210 nan 0.000 0.444 166 I N 5.420 126.069 120.570 0.132 0.000 2.395 166 I HA 0.140 4.309 4.170 -0.003 0.000 0.289 166 I C -0.997 175.300 176.117 0.301 0.000 1.023 166 I CA -0.009 61.391 61.300 0.168 0.000 1.350 166 I CB 0.909 38.954 38.000 0.074 0.000 1.409 166 I HN 0.617 nan 8.210 nan 0.000 0.507 167 W N 10.168 131.509 121.300 0.069 0.000 2.740 167 W HA 0.418 5.076 4.660 -0.003 0.000 0.316 167 W C -2.805 173.747 176.519 0.056 0.000 1.020 167 W CA -2.197 55.200 57.345 0.087 0.000 1.278 167 W CB 1.258 30.806 29.460 0.147 0.000 1.224 167 W HN 0.168 nan 8.180 nan 0.000 0.393 168 P HA -0.056 nan 4.420 nan 0.000 0.258 168 P C 0.078 176.833 177.300 -0.908 0.000 1.187 168 P CA 0.417 63.258 63.100 -0.432 0.000 0.767 168 P CB 0.377 31.898 31.700 -0.299 0.000 0.770 169 R N 4.622 124.712 120.500 -0.685 0.000 2.583 169 R HA 0.192 4.530 4.340 -0.003 0.000 0.274 169 R C -0.340 175.607 176.300 -0.590 0.000 0.998 169 R CA 0.441 56.071 56.100 -0.784 0.000 1.081 169 R CB -0.168 30.040 30.300 -0.153 0.000 0.940 169 R HN 0.530 nan 8.270 nan 0.000 0.413 170 I N 3.204 123.468 120.570 -0.510 0.000 2.649 170 I HA 0.167 4.335 4.170 -0.003 0.000 0.289 170 I C -1.552 174.715 176.117 0.250 0.000 1.222 170 I CA -0.852 60.486 61.300 0.064 0.000 1.046 170 I CB 2.110 40.134 38.000 0.039 0.000 1.272 170 I HN 0.652 nan 8.210 nan 0.000 0.425 171 D N 6.758 127.210 120.400 0.087 0.000 2.558 171 D HA 0.206 4.844 4.640 -0.003 0.000 0.221 171 D C -0.527 175.612 176.300 -0.270 0.000 1.143 171 D CA 0.463 54.235 54.000 -0.380 0.000 1.010 171 D CB 0.507 40.640 40.800 -1.112 0.000 1.068 171 D HN 0.448 nan 8.370 nan 0.000 0.511 172 Q N 0.559 120.414 119.800 0.092 0.000 2.295 172 Q HA 0.220 4.558 4.340 -0.003 0.000 0.259 172 Q C 0.210 176.370 176.000 0.267 0.000 0.966 172 Q CA -0.640 55.267 55.803 0.174 0.000 0.763 172 Q CB 1.277 30.189 28.738 0.289 0.000 1.283 172 Q HN -0.101 nan 8.270 nan 0.000 0.445 173 K N 1.372 121.916 120.400 0.241 0.000 2.103 173 K HA -0.166 4.152 4.320 -0.003 0.000 0.207 173 K C 1.535 178.288 176.600 0.255 0.000 1.048 173 K CA 1.601 58.047 56.287 0.264 0.000 0.930 173 K CB 0.032 32.653 32.500 0.202 0.000 0.716 173 K HN 0.666 nan 8.250 nan 0.000 0.444 174 S N 0.921 116.750 115.700 0.216 0.000 2.348 174 S HA -0.183 4.285 4.470 -0.003 0.000 0.221 174 S C 2.405 177.128 174.600 0.205 0.000 1.033 174 S CA 1.645 59.955 58.200 0.184 0.000 1.010 174 S CB -0.457 62.843 63.200 0.166 0.000 0.891 174 S HN 0.586 nan 8.310 nan 0.000 0.442 175 C N 0.286 119.753 119.300 0.278 0.000 2.435 175 C HA 0.145 4.604 4.460 -0.003 0.000 0.279 175 C C 2.264 177.409 174.990 0.258 0.000 1.321 175 C CA 0.316 59.539 59.018 0.341 0.000 1.752 175 C CB -2.105 25.909 27.740 0.457 0.000 1.959 175 C HN 0.586 nan 8.230 nan 0.000 0.500 176 F N 2.916 122.880 119.950 0.023 0.000 2.051 176 F HA -0.022 4.503 4.527 -0.003 0.000 0.296 176 F C 2.470 178.186 175.800 -0.141 0.000 1.122 176 F CA 1.922 59.749 58.000 -0.287 0.000 1.201 176 F CB -0.598 38.309 39.000 -0.156 0.000 0.978 176 F HN 0.110 nan 8.300 nan 0.000 0.472 177 K N 0.288 120.618 120.400 -0.117 0.000 2.103 177 K HA -0.206 4.112 4.320 -0.003 0.000 0.207 177 K C 2.334 178.859 176.600 -0.124 0.000 1.048 177 K CA 1.677 57.855 56.287 -0.183 0.000 0.930 177 K CB -0.648 31.855 32.500 0.005 0.000 0.716 177 K HN 0.466 nan 8.250 nan 0.000 0.444 178 S N 1.308 117.011 115.700 0.005 0.000 2.392 178 S HA -0.244 4.224 4.470 -0.003 0.000 0.232 178 S C 2.045 176.743 174.600 0.163 0.000 1.041 178 S CA 1.548 59.811 58.200 0.104 0.000 1.026 178 S CB -0.349 62.955 63.200 0.175 0.000 0.845 178 S HN 0.230 nan 8.310 nan 0.000 0.465 179 M N 0.552 120.151 119.600 -0.003 0.000 2.132 179 M HA 0.100 4.578 4.480 -0.003 0.000 0.263 179 M C 2.254 178.480 176.300 -0.122 0.000 1.065 179 M CA 1.562 56.758 55.300 -0.174 0.000 1.122 179 M CB -0.490 31.851 32.600 -0.431 0.000 1.365 179 M HN 0.329 nan 8.290 nan 0.000 0.411 180 I N -0.599 119.830 120.570 -0.235 0.000 2.286 180 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 180 I C 2.249 178.314 176.117 -0.087 0.000 1.104 180 I CA 1.168 62.358 61.300 -0.184 0.000 1.397 180 I CB -0.614 37.230 38.000 -0.258 0.000 1.072 180 I HN 0.261 nan 8.210 nan 0.000 0.417 181 T N 0.924 115.447 114.554 -0.053 0.000 2.803 181 T HA -0.179 4.169 4.350 -0.003 0.000 0.269 181 T C 1.866 176.577 174.700 0.017 0.000 1.052 181 T CA 1.461 63.553 62.100 -0.013 0.000 1.136 181 T CB -0.276 68.598 68.868 0.009 0.000 0.864 181 T HN 0.486 nan 8.240 nan 0.000 0.467 182 A N 0.375 123.251 122.820 0.092 0.000 2.209 182 A HA 0.458 4.776 4.320 -0.003 0.000 0.212 182 A C 1.813 179.413 177.584 0.025 0.000 1.158 182 A CA 0.876 53.026 52.037 0.187 0.000 0.742 182 A CB -0.753 18.525 19.000 0.464 0.000 0.790 182 A HN 0.816 nan 8.150 nan 0.000 0.472 183 G N -2.102 106.634 108.800 -0.107 0.000 2.204 183 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.244 183 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.244 183 G C -0.233 174.299 174.900 -0.613 0.000 1.062 183 G CA 0.207 45.108 45.100 -0.332 0.000 0.798 183 G HN 0.345 nan 8.290 nan 0.000 0.496 184 F N -0.678 119.184 119.950 -0.147 0.000 2.593 184 F HA 0.653 5.178 4.527 -0.003 0.000 0.320 184 F C 0.387 176.087 175.800 -0.167 0.000 1.060 184 F CA -1.157 56.736 58.000 -0.178 0.000 0.940 184 F CB 1.771 40.633 39.000 -0.230 0.000 1.268 184 F HN 0.054 nan 8.300 nan 0.000 0.475 185 E N 3.096 123.352 120.200 0.095 0.000 2.115 185 E HA 0.355 4.703 4.350 -0.003 0.000 0.282 185 E C -2.601 174.087 176.600 0.148 0.000 0.987 185 E CA -2.288 54.173 56.400 0.102 0.000 0.797 185 E CB 1.135 30.934 29.700 0.164 0.000 1.086 185 E HN 0.090 nan 8.360 nan 0.000 0.397 186 P HA 0.046 nan 4.420 nan 0.000 0.281 186 P C -0.994 176.411 177.300 0.174 0.000 1.252 186 P CA -0.331 62.808 63.100 0.064 0.000 0.778 186 P CB 0.984 32.656 31.700 -0.048 0.000 0.895 187 V N 5.128 125.159 119.914 0.194 0.000 2.288 187 V HA 0.082 4.201 4.120 -0.003 0.000 0.266 187 V C 0.289 176.516 176.094 0.222 0.000 1.048 187 V CA -0.671 61.722 62.300 0.155 0.000 0.842 187 V CB 1.105 32.959 31.823 0.051 0.000 1.064 187 V HN 0.271 nan 8.190 nan 0.000 0.472 188 V N 6.498 126.550 119.914 0.230 0.000 2.421 188 V HA 0.147 4.265 4.120 -0.003 0.000 0.271 188 V C 0.387 176.567 176.094 0.142 0.000 1.031 188 V CA 0.011 62.471 62.300 0.267 0.000 1.032 188 V CB 0.349 32.261 31.823 0.148 0.000 1.009 188 V HN 0.520 nan 8.190 nan 0.000 0.477 189 I N 5.445 126.064 120.570 0.082 0.000 2.291 189 I HA 0.296 4.464 4.170 -0.003 0.000 0.292 189 I C 0.855 176.959 176.117 -0.022 0.000 1.064 189 I CA -0.522 60.787 61.300 0.015 0.000 1.269 189 I CB 0.502 38.493 38.000 -0.015 0.000 1.418 189 I HN 0.601 nan 8.210 nan 0.000 0.485 190 E N 5.337 125.545 120.200 0.014 0.000 2.425 190 E HA 0.107 4.455 4.350 -0.003 0.000 0.258 190 E C -0.104 176.490 176.600 -0.010 0.000 1.151 190 E CA -0.090 56.321 56.400 0.019 0.000 0.958 190 E CB 0.901 30.632 29.700 0.051 0.000 0.968 190 E HN 0.412 nan 8.360 nan 0.000 0.451 191 N N -0.118 118.583 118.700 0.001 0.000 2.482 191 N HA 0.245 4.983 4.740 -0.003 0.000 0.279 191 N C -0.553 174.964 175.510 0.011 0.000 1.182 191 N CA -0.526 52.516 53.050 -0.013 0.000 0.969 191 N CB 1.327 39.801 38.487 -0.022 0.000 1.201 191 N HN 0.073 nan 8.380 nan 0.000 0.523 192 V N 1.615 121.528 119.914 -0.001 0.000 2.432 192 V HA 0.174 4.292 4.120 -0.003 0.000 0.275 192 V C 0.278 176.388 176.094 0.027 0.000 1.043 192 V CA -0.828 61.477 62.300 0.009 0.000 0.925 192 V CB 1.030 32.848 31.823 -0.007 0.000 0.985 192 V HN 0.418 nan 8.190 nan 0.000 0.466 193 L N 5.327 126.575 121.223 0.042 0.000 2.315 193 L HA 0.388 4.727 4.340 -0.003 0.000 0.283 193 L C 0.205 177.096 176.870 0.036 0.000 1.089 193 L CA 0.570 55.444 54.840 0.057 0.000 0.833 193 L CB 0.212 42.300 42.059 0.050 0.000 1.170 193 L HN 0.728 nan 8.230 nan 0.000 0.442 194 E N 4.901 125.129 120.200 0.046 0.000 2.437 194 E HA 0.502 4.850 4.350 -0.003 0.000 0.238 194 E C 0.588 177.229 176.600 0.068 0.000 0.969 194 E CA 0.065 56.491 56.400 0.044 0.000 0.759 194 E CB 0.829 30.549 29.700 0.034 0.000 1.283 194 E HN 0.966 nan 8.360 nan 0.000 0.416 195 G N 3.882 112.715 108.800 0.054 0.000 2.557 195 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.292 195 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.292 195 G C 0.499 175.438 174.900 0.065 0.000 1.162 195 G CA 0.422 45.562 45.100 0.067 0.000 0.964 195 G HN 0.549 nan 8.290 nan 0.000 0.541 196 D N 2.115 122.585 120.400 0.116 0.000 2.367 196 D HA 0.213 4.851 4.640 -0.003 0.000 0.207 196 D C 1.096 177.511 176.300 0.192 0.000 1.034 196 D CA 0.591 54.676 54.000 0.142 0.000 0.861 196 D CB 0.247 41.141 40.800 0.157 0.000 0.943 196 D HN 0.617 nan 8.370 nan 0.000 0.515 197 E N 0.330 120.608 120.200 0.130 0.000 2.319 197 E HA 0.400 4.748 4.350 -0.003 0.000 0.268 197 E C -0.209 176.444 176.600 0.089 0.000 1.050 197 E CA -0.408 56.045 56.400 0.089 0.000 0.878 197 E CB 1.867 31.612 29.700 0.074 0.000 1.066 197 E HN -0.006 nan 8.360 nan 0.000 0.406 198 L N 3.248 124.494 121.223 0.038 0.000 2.296 198 L HA 0.511 4.849 4.340 -0.003 0.000 0.286 198 L C 0.170 177.015 176.870 -0.042 0.000 1.023 198 L CA -0.384 54.468 54.840 0.019 0.000 0.812 198 L CB 0.919 42.985 42.059 0.011 0.000 1.223 198 L HN 0.403 nan 8.230 nan 0.000 0.421 199 R N 0.888 121.364 120.500 -0.041 0.000 2.885 199 R HA 0.504 4.842 4.340 -0.003 0.000 0.260 199 R C -0.911 175.344 176.300 -0.075 0.000 1.107 199 R CA -1.074 54.982 56.100 -0.073 0.000 0.978 199 R CB 1.374 31.626 30.300 -0.079 0.000 1.227 199 R HN 0.369 nan 8.270 nan 0.000 0.473 200 T N 1.347 115.848 114.554 -0.088 0.000 2.817 200 T HA -0.039 4.309 4.350 -0.003 0.000 0.295 200 T C -0.081 174.579 174.700 -0.065 0.000 0.958 200 T CA 0.171 62.221 62.100 -0.084 0.000 1.157 200 T CB 0.094 68.911 68.868 -0.085 0.000 0.898 200 T HN 0.342 nan 8.240 nan 0.000 0.536 201 D N 3.644 124.010 120.400 -0.057 0.000 2.508 201 D HA 0.118 4.756 4.640 -0.003 0.000 0.224 201 D C 1.198 177.471 176.300 -0.047 0.000 1.171 201 D CA -0.282 53.692 54.000 -0.043 0.000 1.006 201 D CB -0.146 40.635 40.800 -0.032 0.000 1.073 201 D HN 0.487 nan 8.370 nan 0.000 0.513 202 L N 2.415 123.609 121.223 -0.048 0.000 2.079 202 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 202 L C 2.494 179.339 176.870 -0.042 0.000 1.081 202 L CA 1.017 55.828 54.840 -0.049 0.000 0.752 202 L CB -0.197 41.835 42.059 -0.045 0.000 0.896 202 L HN 0.300 nan 8.230 nan 0.000 0.433 203 K N -0.040 120.340 120.400 -0.033 0.000 2.020 203 K HA -0.230 4.089 4.320 -0.003 0.000 0.212 203 K C 2.215 178.795 176.600 -0.033 0.000 1.050 203 K CA 1.701 57.972 56.287 -0.026 0.000 0.929 203 K CB -0.294 32.195 32.500 -0.019 0.000 0.714 203 K HN 0.320 nan 8.250 nan 0.000 0.443 204 A N 0.829 123.629 122.820 -0.033 0.000 1.933 204 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 204 A C 2.339 179.893 177.584 -0.050 0.000 1.175 204 A CA 1.476 53.492 52.037 -0.034 0.000 0.628 204 A CB -0.627 18.358 19.000 -0.025 0.000 0.814 204 A HN 0.104 nan 8.150 nan 0.000 0.444 205 V N -0.103 119.776 119.914 -0.058 0.000 2.255 205 V HA -0.297 3.821 4.120 -0.003 0.000 0.247 205 V C 2.515 178.537 176.094 -0.119 0.000 1.051 205 V CA 2.425 64.678 62.300 -0.077 0.000 1.018 205 V CB -0.758 31.018 31.823 -0.079 0.000 0.641 205 V HN 0.762 nan 8.190 nan 0.000 0.445 206 E N -0.291 119.838 120.200 -0.118 0.000 2.204 206 E HA -0.167 4.181 4.350 -0.003 0.000 0.194 206 E C 2.180 178.697 176.600 -0.139 0.000 0.989 206 E CA 1.031 57.332 56.400 -0.165 0.000 0.824 206 E CB -0.174 29.482 29.700 -0.074 0.000 0.756 206 E HN 0.592 nan 8.360 nan 0.000 0.477 207 A N 1.232 124.002 122.820 -0.083 0.000 1.873 207 A HA -0.158 4.160 4.320 -0.003 0.000 0.215 207 A C 2.064 179.601 177.584 -0.078 0.000 1.186 207 A CA 1.132 53.133 52.037 -0.060 0.000 0.616 207 A CB -0.265 18.712 19.000 -0.039 0.000 0.823 207 A HN 0.011 nan 8.150 nan 0.000 0.442 208 K N -0.127 120.219 120.400 -0.090 0.000 2.026 208 K HA -0.083 4.235 4.320 -0.003 0.000 0.208 208 K C 2.034 178.558 176.600 -0.127 0.000 1.048 208 K CA 1.368 57.594 56.287 -0.101 0.000 0.929 208 K CB -0.949 31.498 32.500 -0.090 0.000 0.713 208 K HN 0.312 nan 8.250 nan 0.000 0.439 209 V N 1.627 121.433 119.914 -0.181 0.000 2.324 209 V HA -0.298 3.820 4.120 -0.003 0.000 0.250 209 V C 2.475 178.464 176.094 -0.176 0.000 1.060 209 V CA 1.875 64.025 62.300 -0.251 0.000 1.042 209 V CB -0.426 31.069 31.823 -0.548 0.000 0.650 209 V HN 0.417 nan 8.190 nan 0.000 0.450 210 Q N -0.801 118.916 119.800 -0.139 0.000 2.083 210 Q HA -0.204 4.135 4.340 -0.003 0.000 0.198 210 Q C 2.390 178.381 176.000 -0.015 0.000 0.969 210 Q CA 1.559 57.349 55.803 -0.022 0.000 0.838 210 Q CB -0.135 28.614 28.738 0.019 0.000 0.900 210 Q HN 0.757 nan 8.270 nan 0.000 0.436 211 E N 0.651 120.826 120.200 -0.042 0.000 2.077 211 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 211 E C 1.687 178.263 176.600 -0.040 0.000 0.989 211 E CA 0.992 57.369 56.400 -0.039 0.000 0.800 211 E CB 0.068 29.733 29.700 -0.057 0.000 0.746 211 E HN 0.313 nan 8.360 nan 0.000 0.452 212 L N -0.580 120.606 121.223 -0.062 0.000 2.354 212 L HA 0.268 4.606 4.340 -0.003 0.000 0.212 212 L C 0.905 177.796 176.870 0.036 0.000 1.091 212 L CA 0.263 55.077 54.840 -0.044 0.000 0.828 212 L CB 0.148 42.117 42.059 -0.150 0.000 0.973 212 L HN 0.297 nan 8.230 nan 0.000 0.461 213 G N 0.453 109.268 108.800 0.025 0.000 3.172 213 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.686 213 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.686 213 G C -2.228 172.715 174.900 0.072 0.000 1.009 213 G CA -0.726 44.409 45.100 0.059 0.000 0.787 213 G HN -0.059 nan 8.290 nan 0.000 0.559 214 P HA -0.111 nan 4.420 nan 0.000 0.216 214 P C 1.414 178.764 177.300 0.083 0.000 1.154 214 P CA 1.694 64.851 63.100 0.094 0.000 0.865 214 P CB 0.116 31.918 31.700 0.171 0.000 0.789 215 D N -1.896 118.553 120.400 0.081 0.000 2.265 215 D HA -0.116 4.522 4.640 -0.003 0.000 0.208 215 D C 1.394 177.739 176.300 0.074 0.000 0.977 215 D CA 0.868 54.909 54.000 0.069 0.000 0.871 215 D CB -0.754 40.083 40.800 0.061 0.000 0.925 215 D HN 0.190 nan 8.370 nan 0.000 0.485 216 C N 0.328 119.690 119.300 0.103 0.000 2.791 216 C HA 0.201 4.659 4.460 -0.003 0.000 0.270 216 C C 0.500 175.598 174.990 0.181 0.000 1.257 216 C CA -0.640 58.464 59.018 0.144 0.000 1.699 216 C CB -0.256 27.623 27.740 0.231 0.000 1.904 216 C HN 0.119 nan 8.230 nan 0.000 0.603 217 I N 1.703 122.348 120.570 0.126 0.000 2.331 217 I HA 0.141 4.309 4.170 -0.003 0.000 0.292 217 I C 0.927 177.054 176.117 0.017 0.000 0.998 217 I CA -0.281 61.076 61.300 0.096 0.000 1.267 217 I CB 0.706 38.739 38.000 0.055 0.000 1.386 217 I HN 0.064 nan 8.210 nan 0.000 0.476 218 L N 7.634 128.820 121.223 -0.063 0.000 2.072 218 L HA 0.027 4.365 4.340 -0.003 0.000 0.205 218 L C 0.697 177.502 176.870 -0.108 0.000 1.079 218 L CA 1.433 56.162 54.840 -0.185 0.000 0.752 218 L CB 0.213 41.933 42.059 -0.566 0.000 0.906 218 L HN 0.931 nan 8.230 nan 0.000 0.436 219 C N -3.621 115.637 119.300 -0.070 0.000 3.176 219 C HA 0.400 4.858 4.460 -0.003 0.000 0.343 219 C C -0.578 174.460 174.990 0.080 0.000 1.332 219 C CA -1.856 57.180 59.018 0.030 0.000 1.200 219 C CB -0.123 27.666 27.740 0.082 0.000 1.440 219 C HN 0.091 nan 8.230 nan 0.000 0.458 220 I N 1.734 122.401 120.570 0.163 0.000 2.336 220 I HA 0.361 4.529 4.170 -0.003 0.000 0.292 220 I C 0.161 176.522 176.117 0.408 0.000 0.991 220 I CA 0.032 61.464 61.300 0.219 0.000 1.227 220 I CB 0.929 38.998 38.000 0.116 0.000 1.366 220 I HN 0.816 nan 8.210 nan 0.000 0.466 221 H N 6.411 125.664 119.070 0.305 0.000 2.690 221 H HA 0.383 4.937 4.556 -0.003 0.000 0.280 221 H C -0.523 175.042 175.328 0.395 0.000 1.138 221 H CA -0.700 55.597 56.048 0.416 0.000 1.241 221 H CB 0.779 30.841 29.762 0.499 0.000 1.394 221 H HN 0.699 nan 8.280 nan 0.000 0.489 222 S N 3.453 119.364 115.700 0.352 0.000 2.690 222 S HA 0.499 4.967 4.470 -0.003 0.000 0.291 222 S C -0.243 174.395 174.600 0.063 0.000 1.138 222 S CA -0.769 57.519 58.200 0.147 0.000 1.013 222 S CB 2.344 65.706 63.200 0.271 0.000 1.053 222 S HN 0.501 nan 8.310 nan 0.000 0.539 223 T N 1.430 115.968 114.554 -0.026 0.000 2.881 223 T HA 0.485 4.833 4.350 -0.003 0.000 0.291 223 T C 1.117 175.776 174.700 -0.069 0.000 0.990 223 T CA -0.375 61.705 62.100 -0.035 0.000 0.976 223 T CB 1.614 70.446 68.868 -0.061 0.000 0.970 223 T HN 0.880 nan 8.240 nan 0.000 0.438 224 T N -0.011 114.498 114.554 -0.076 0.000 2.896 224 T HA 0.071 4.419 4.350 -0.003 0.000 0.238 224 T C 1.343 175.913 174.700 -0.216 0.000 1.045 224 T CA 0.369 62.394 62.100 -0.125 0.000 1.248 224 T CB -0.649 68.150 68.868 -0.114 0.000 0.955 224 T HN 0.598 nan 8.240 nan 0.000 0.416 225 S N 2.394 117.891 115.700 -0.339 0.000 2.525 225 S HA 0.457 4.925 4.470 -0.003 0.000 0.285 225 S C 0.384 174.637 174.600 -0.578 0.000 1.283 225 S CA -0.722 57.068 58.200 -0.683 0.000 1.072 225 S CB -1.013 61.426 63.200 -1.269 0.000 0.867 225 S HN 1.205 nan 8.310 nan 0.000 0.492 226 C N 1.377 120.435 119.300 -0.403 0.000 3.295 226 C HA 0.738 5.196 4.460 -0.003 0.000 0.341 226 C C -1.128 173.805 174.990 -0.095 0.000 1.418 226 C CA -1.559 57.383 59.018 -0.126 0.000 1.240 226 C CB -0.348 27.334 27.740 -0.097 0.000 1.562 226 C HN 0.725 nan 8.230 nan 0.000 0.457 227 F N 2.148 122.132 119.950 0.057 0.000 2.420 227 F HA 0.565 5.090 4.527 -0.003 0.000 0.352 227 F C 1.300 177.070 175.800 -0.049 0.000 1.108 227 F CA 0.615 58.662 58.000 0.078 0.000 1.162 227 F CB 0.936 40.048 39.000 0.188 0.000 1.118 227 F HN 0.987 nan 8.300 nan 0.000 0.510 228 A N 5.314 128.204 122.820 0.116 0.000 2.531 228 A HA 0.208 4.526 4.320 -0.003 0.000 0.236 228 A C -1.769 175.763 177.584 -0.085 0.000 1.062 228 A CA -0.963 51.065 52.037 -0.015 0.000 0.760 228 A CB -0.176 18.821 19.000 -0.006 0.000 0.995 228 A HN 0.599 nan 8.150 nan 0.000 0.501 229 P HA 0.049 nan 4.420 nan 0.000 0.249 229 P C 0.438 177.626 177.300 -0.188 0.000 1.229 229 P CA 0.147 63.092 63.100 -0.258 0.000 0.788 229 P CB 0.095 31.559 31.700 -0.393 0.000 1.072 230 R N 1.157 121.492 120.500 -0.276 0.000 2.641 230 R HA 0.321 4.659 4.340 -0.003 0.000 0.269 230 R C -0.274 175.914 176.300 -0.186 0.000 1.074 230 R CA -0.161 55.753 56.100 -0.310 0.000 1.133 230 R CB 0.509 30.428 30.300 -0.635 0.000 1.029 230 R HN -0.053 nan 8.270 nan 0.000 0.488 231 V N 0.905 120.731 119.914 -0.146 0.000 3.074 231 V HA 0.596 4.714 4.120 -0.003 0.000 0.314 231 V C -2.633 173.390 176.094 -0.119 0.000 1.117 231 V CA -2.840 59.399 62.300 -0.101 0.000 1.014 231 V CB 1.778 33.578 31.823 -0.040 0.000 1.057 231 V HN 0.701 nan 8.190 nan 0.000 0.438 232 P HA 0.064 nan 4.420 nan 0.000 0.261 232 P C -0.459 176.782 177.300 -0.098 0.000 1.173 232 P CA 0.545 63.580 63.100 -0.109 0.000 0.760 232 P CB 0.077 31.721 31.700 -0.094 0.000 0.783 233 D N 2.866 123.211 120.400 -0.092 0.000 2.419 233 D HA -0.034 4.604 4.640 -0.003 0.000 0.236 233 D C 0.700 176.961 176.300 -0.064 0.000 1.165 233 D CA 0.352 54.303 54.000 -0.081 0.000 0.882 233 D CB 0.566 41.331 40.800 -0.059 0.000 1.201 233 D HN 0.206 nan 8.370 nan 0.000 0.443 234 R N 2.735 123.191 120.500 -0.072 0.000 2.824 234 R HA -0.023 4.315 4.340 -0.003 0.000 0.240 234 R C 0.954 177.228 176.300 -0.043 0.000 1.548 234 R CA -0.389 55.670 56.100 -0.069 0.000 1.119 234 R CB 0.011 30.263 30.300 -0.079 0.000 1.189 234 R HN 0.280 nan 8.270 nan 0.000 0.596 235 L N 2.451 123.661 121.223 -0.022 0.000 1.988 235 L HA -0.219 4.119 4.340 -0.003 0.000 0.207 235 L C 2.304 179.172 176.870 -0.003 0.000 1.071 235 L CA 1.838 56.698 54.840 0.032 0.000 0.744 235 L CB -0.431 41.648 42.059 0.033 0.000 0.893 235 L HN 0.542 nan 8.230 nan 0.000 0.433 236 E N -0.776 119.398 120.200 -0.043 0.000 2.097 236 E HA -0.298 4.050 4.350 -0.003 0.000 0.196 236 E C 1.855 178.418 176.600 -0.062 0.000 1.000 236 E CA 1.613 57.976 56.400 -0.061 0.000 0.804 236 E CB -0.450 29.206 29.700 -0.073 0.000 0.740 236 E HN 0.495 nan 8.360 nan 0.000 0.454 237 E N 1.344 121.507 120.200 -0.061 0.000 2.031 237 E HA -0.112 4.236 4.350 -0.003 0.000 0.193 237 E C 2.226 178.776 176.600 -0.084 0.000 0.994 237 E CA 1.026 57.389 56.400 -0.061 0.000 0.800 237 E CB -0.266 29.401 29.700 -0.056 0.000 0.752 237 E HN 0.222 nan 8.360 nan 0.000 0.447 238 L N 0.264 121.417 121.223 -0.117 0.000 2.042 238 L HA -0.220 4.118 4.340 -0.003 0.000 0.210 238 L C 2.425 179.105 176.870 -0.315 0.000 1.076 238 L CA 1.173 55.885 54.840 -0.214 0.000 0.749 238 L CB -0.574 41.336 42.059 -0.249 0.000 0.893 238 L HN 0.181 nan 8.230 nan 0.000 0.432 239 A N -0.618 122.045 122.820 -0.261 0.000 1.978 239 A HA -0.155 4.163 4.320 -0.003 0.000 0.220 239 A C 2.318 179.845 177.584 -0.094 0.000 1.170 239 A CA 1.830 53.768 52.037 -0.165 0.000 0.636 239 A CB -0.694 18.299 19.000 -0.011 0.000 0.810 239 A HN 0.238 nan 8.150 nan 0.000 0.448 240 V N 0.102 119.970 119.914 -0.075 0.000 2.346 240 V HA -0.201 3.917 4.120 -0.003 0.000 0.244 240 V C 2.389 178.486 176.094 0.004 0.000 1.037 240 V CA 1.654 63.933 62.300 -0.034 0.000 1.029 240 V CB -0.562 31.243 31.823 -0.030 0.000 0.663 240 V HN 0.578 nan 8.190 nan 0.000 0.454 241 I N -0.345 120.228 120.570 0.004 0.000 2.194 241 I HA -0.359 3.809 4.170 -0.003 0.000 0.246 241 I C 2.585 178.788 176.117 0.142 0.000 1.093 241 I CA 1.772 63.130 61.300 0.096 0.000 1.355 241 I CB -0.590 37.400 38.000 -0.017 0.000 1.046 241 I HN 0.385 nan 8.210 nan 0.000 0.413 242 C N 0.632 119.933 119.300 0.003 0.000 2.446 242 C HA -0.080 4.378 4.460 -0.003 0.000 0.277 242 C C 3.195 178.220 174.990 0.059 0.000 1.275 242 C CA 0.868 59.898 59.018 0.019 0.000 1.727 242 C CB -1.167 26.540 27.740 -0.055 0.000 2.010 242 C HN 0.611 nan 8.230 nan 0.000 0.486 243 A N 1.125 123.962 122.820 0.028 0.000 1.972 243 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 243 A C 1.862 179.452 177.584 0.011 0.000 1.169 243 A CA 1.780 53.826 52.037 0.015 0.000 0.635 243 A CB -0.477 18.518 19.000 -0.007 0.000 0.810 243 A HN 0.653 nan 8.150 nan 0.000 0.446 244 N N -1.124 117.590 118.700 0.024 0.000 2.171 244 N HA -0.073 4.665 4.740 -0.003 0.000 0.184 244 N C 0.882 176.304 175.510 -0.147 0.000 1.021 244 N CA 1.324 54.329 53.050 -0.074 0.000 0.854 244 N CB -0.455 37.968 38.487 -0.107 0.000 0.994 244 N HN 0.658 nan 8.380 nan 0.000 0.426 245 Y N 0.460 120.748 120.300 -0.020 0.000 2.461 245 Y HA 0.094 4.642 4.550 -0.003 0.000 0.277 245 Y C 0.033 175.929 175.900 -0.007 0.000 1.182 245 Y CA -0.416 57.677 58.100 -0.012 0.000 1.276 245 Y CB 0.085 38.538 38.460 -0.011 0.000 1.087 245 Y HN -0.046 nan 8.280 nan 0.000 0.519 246 D N 1.262 121.720 120.400 0.098 0.000 2.697 246 D HA -0.211 4.427 4.640 -0.003 0.000 0.238 246 D C -0.868 175.472 176.300 0.067 0.000 1.152 246 D CA 0.553 54.588 54.000 0.058 0.000 0.666 246 D CB -1.171 39.651 40.800 0.036 0.000 1.037 246 D HN 0.354 nan 8.370 nan 0.000 0.423 247 I N 0.237 120.852 120.570 0.075 0.000 2.436 247 I HA 0.369 4.537 4.170 -0.003 0.000 0.289 247 I C -2.052 174.097 176.117 0.053 0.000 1.010 247 I CA -2.258 59.076 61.300 0.057 0.000 1.098 247 I CB 2.103 40.136 38.000 0.055 0.000 1.266 247 I HN -0.136 nan 8.210 nan 0.000 0.434 248 P HA 0.005 nan 4.420 nan 0.000 0.268 248 P C -0.967 176.434 177.300 0.167 0.000 1.204 248 P CA 0.323 63.454 63.100 0.053 0.000 0.768 248 P CB 0.248 31.952 31.700 0.007 0.000 0.842 249 H N 3.199 122.311 119.070 0.071 0.000 2.587 249 H HA 0.475 5.029 4.556 -0.003 0.000 0.325 249 H C -1.064 174.374 175.328 0.183 0.000 1.012 249 H CA -0.917 55.203 56.048 0.120 0.000 1.213 249 H CB 0.508 30.325 29.762 0.091 0.000 1.431 249 H HN 0.221 nan 8.280 nan 0.000 0.492 250 I N 5.955 126.655 120.570 0.218 0.000 2.378 250 I HA 0.118 4.286 4.170 -0.003 0.000 0.291 250 I C -0.623 175.599 176.117 0.175 0.000 0.992 250 I CA -0.506 60.895 61.300 0.169 0.000 1.154 250 I CB 1.733 39.880 38.000 0.244 0.000 1.315 250 I HN 0.339 nan 8.210 nan 0.000 0.448 251 V N 6.255 126.224 119.914 0.091 0.000 2.347 251 V HA 0.331 4.449 4.120 -0.003 0.000 0.280 251 V C 0.137 176.358 176.094 0.212 0.000 1.021 251 V CA -0.878 61.496 62.300 0.123 0.000 0.847 251 V CB 1.386 33.223 31.823 0.023 0.000 0.990 251 V HN 0.667 nan 8.190 nan 0.000 0.444 252 N N 4.239 123.100 118.700 0.269 0.000 2.402 252 N HA 0.034 4.772 4.740 -0.003 0.000 0.259 252 N C 0.139 175.718 175.510 0.115 0.000 1.167 252 N CA 0.269 53.460 53.050 0.234 0.000 0.949 252 N CB 0.141 38.812 38.487 0.307 0.000 1.212 252 N HN 0.660 nan 8.380 nan 0.000 0.493 253 N N 2.799 121.561 118.700 0.103 0.000 2.458 253 N HA 0.269 5.007 4.740 -0.003 0.000 0.274 253 N C 0.997 176.519 175.510 0.020 0.000 1.242 253 N CA -0.067 53.011 53.050 0.046 0.000 0.904 253 N CB 0.178 38.748 38.487 0.139 0.000 1.206 253 N HN 0.504 nan 8.380 nan 0.000 0.510 254 A N 0.466 123.308 122.820 0.038 0.000 1.894 254 A HA -0.248 4.070 4.320 -0.003 0.000 0.220 254 A C 0.941 178.641 177.584 0.193 0.000 1.237 254 A CA 2.217 54.338 52.037 0.141 0.000 0.660 254 A CB -0.899 18.256 19.000 0.259 0.000 0.835 254 A HN 0.623 nan 8.150 nan 0.000 0.461 255 Y N -2.520 117.779 120.300 -0.001 0.000 2.713 255 Y HA 0.616 5.164 4.550 -0.003 0.000 0.269 255 Y C 1.325 177.196 175.900 -0.048 0.000 1.106 255 Y CA -0.629 57.452 58.100 -0.031 0.000 1.174 255 Y CB -0.796 37.628 38.460 -0.059 0.000 1.186 255 Y HN 0.061 nan 8.280 nan 0.000 0.555 256 G N 0.296 109.019 108.800 -0.128 0.000 2.712 256 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.212 256 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.212 256 G C 1.230 176.098 174.900 -0.053 0.000 1.142 256 G CA 0.824 45.844 45.100 -0.133 0.000 0.789 256 G HN 0.342 nan 8.290 nan 0.000 0.535 257 V N 1.605 121.513 119.914 -0.010 0.000 2.392 257 V HA -0.240 3.878 4.120 -0.003 0.000 0.249 257 V C 2.803 178.885 176.094 -0.020 0.000 1.059 257 V CA 2.185 64.484 62.300 -0.001 0.000 1.051 257 V CB -0.499 31.311 31.823 -0.021 0.000 0.658 257 V HN 0.736 nan 8.190 nan 0.000 0.455 258 Q N 0.186 119.956 119.800 -0.049 0.000 2.466 258 Q HA 0.029 4.367 4.340 -0.003 0.000 0.210 258 Q C 0.855 176.799 176.000 -0.093 0.000 0.961 258 Q CA 0.731 56.482 55.803 -0.088 0.000 0.953 258 Q CB 0.062 28.741 28.738 -0.098 0.000 1.011 258 Q HN 0.480 nan 8.270 nan 0.000 0.516 259 S N 0.612 116.263 115.700 -0.080 0.000 2.718 259 S HA 0.230 4.698 4.470 -0.003 0.000 0.294 259 S C 0.720 175.273 174.600 -0.078 0.000 1.157 259 S CA -0.264 57.874 58.200 -0.103 0.000 1.121 259 S CB 1.204 64.326 63.200 -0.130 0.000 1.015 259 S HN 0.413 nan 8.310 nan 0.000 0.479 260 S N 4.651 120.308 115.700 -0.071 0.000 2.402 260 S HA -0.213 4.255 4.470 -0.003 0.000 0.233 260 S C 1.835 176.422 174.600 -0.021 0.000 1.030 260 S CA 1.459 59.635 58.200 -0.040 0.000 1.003 260 S CB -0.528 62.647 63.200 -0.041 0.000 0.813 260 S HN 0.699 nan 8.310 nan 0.000 0.477 261 K N 1.341 121.706 120.400 -0.058 0.000 2.002 261 K HA 0.008 4.326 4.320 -0.003 0.000 0.209 261 K C 2.144 178.749 176.600 0.007 0.000 1.048 261 K CA 1.905 58.171 56.287 -0.034 0.000 0.930 261 K CB -1.305 31.144 32.500 -0.086 0.000 0.714 261 K HN 0.472 nan 8.250 nan 0.000 0.438 262 C N 0.624 119.893 119.300 -0.052 0.000 2.413 262 C HA -0.076 4.382 4.460 -0.003 0.000 0.276 262 C C 2.629 177.585 174.990 -0.058 0.000 1.236 262 C CA 1.013 59.990 59.018 -0.068 0.000 1.735 262 C CB -0.765 26.908 27.740 -0.111 0.000 2.031 262 C HN 0.549 nan 8.230 nan 0.000 0.474 263 M N 0.099 119.673 119.600 -0.044 0.000 2.213 263 M HA -0.104 4.374 4.480 -0.003 0.000 0.263 263 M C 1.898 178.171 176.300 -0.045 0.000 1.062 263 M CA 1.657 56.921 55.300 -0.059 0.000 1.105 263 M CB -1.779 30.796 32.600 -0.042 0.000 1.385 263 M HN 0.647 nan 8.290 nan 0.000 0.417 264 H N 0.578 119.601 119.070 -0.078 0.000 2.326 264 H HA -0.097 4.457 4.556 -0.003 0.000 0.301 264 H C 1.745 177.033 175.328 -0.066 0.000 1.081 264 H CA 1.626 57.640 56.048 -0.056 0.000 1.334 264 H CB -0.007 29.732 29.762 -0.038 0.000 1.385 264 H HN 0.112 nan 8.280 nan 0.000 0.504 265 L N 0.514 121.660 121.223 -0.128 0.000 2.013 265 L HA -0.183 4.155 4.340 -0.003 0.000 0.212 265 L C 2.551 179.295 176.870 -0.210 0.000 1.073 265 L CA 1.600 56.333 54.840 -0.178 0.000 0.753 265 L CB -0.840 41.174 42.059 -0.074 0.000 0.890 265 L HN 0.464 nan 8.230 nan 0.000 0.432 266 I N -1.398 119.050 120.570 -0.202 0.000 2.179 266 I HA -0.336 3.832 4.170 -0.003 0.000 0.242 266 I C 2.597 178.571 176.117 -0.239 0.000 1.088 266 I CA 1.142 62.288 61.300 -0.257 0.000 1.357 266 I CB -0.292 37.442 38.000 -0.443 0.000 1.051 266 I HN 0.331 nan 8.210 nan 0.000 0.409 267 Q N 0.937 120.613 119.800 -0.208 0.000 2.062 267 Q HA -0.278 4.060 4.340 -0.003 0.000 0.209 267 Q C 2.222 178.075 176.000 -0.246 0.000 0.996 267 Q CA 1.974 57.680 55.803 -0.162 0.000 0.859 267 Q CB -0.222 28.453 28.738 -0.104 0.000 0.920 267 Q HN 0.371 nan 8.270 nan 0.000 0.415 268 Q N -0.718 118.886 119.800 -0.327 0.000 2.050 268 Q HA -0.053 4.285 4.340 -0.003 0.000 0.202 268 Q C 2.118 177.986 176.000 -0.219 0.000 0.980 268 Q CA 1.569 57.199 55.803 -0.290 0.000 0.840 268 Q CB -0.991 27.519 28.738 -0.381 0.000 0.898 268 Q HN 0.592 nan 8.270 nan 0.000 0.424 269 G N 0.876 109.556 108.800 -0.200 0.000 2.505 269 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.220 269 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.220 269 G C 1.527 176.315 174.900 -0.186 0.000 1.145 269 G CA 1.476 46.497 45.100 -0.131 0.000 0.761 269 G HN 0.472 nan 8.290 nan 0.000 0.571 270 A N 0.115 122.721 122.820 -0.356 0.000 1.968 270 A HA 0.120 4.439 4.320 -0.003 0.000 0.217 270 A C 2.305 179.675 177.584 -0.355 0.000 1.169 270 A CA 1.567 53.270 52.037 -0.557 0.000 0.638 270 A CB -0.368 17.794 19.000 -1.395 0.000 0.812 270 A HN 0.357 nan 8.150 nan 0.000 0.446 271 R N -0.104 120.237 120.500 -0.264 0.000 2.073 271 R HA -0.121 4.218 4.340 -0.003 0.000 0.234 271 R C 2.039 178.269 176.300 -0.117 0.000 1.134 271 R CA 2.155 58.159 56.100 -0.161 0.000 0.952 271 R CB -0.223 29.999 30.300 -0.129 0.000 0.850 271 R HN 0.534 nan 8.270 nan 0.000 0.433 272 V N -3.257 116.590 119.914 -0.113 0.000 2.788 272 V HA 0.388 4.506 4.120 -0.003 0.000 0.241 272 V C 1.084 177.136 176.094 -0.070 0.000 1.083 272 V CA 0.942 63.195 62.300 -0.079 0.000 1.103 272 V CB 0.185 31.967 31.823 -0.068 0.000 0.800 272 V HN 0.316 nan 8.190 nan 0.000 0.476 273 G N 1.280 110.033 108.800 -0.079 0.000 3.175 273 G HA2 0.626 4.585 3.960 -0.003 0.000 0.153 273 G HA3 0.626 4.585 3.960 -0.003 0.000 0.153 273 G C -0.482 174.386 174.900 -0.053 0.000 1.216 273 G CA -0.606 44.461 45.100 -0.055 0.000 0.943 273 G HN 0.770 nan 8.290 nan 0.000 0.611 274 R N -1.000 119.498 120.500 -0.003 0.000 2.621 274 R HA 0.704 5.042 4.340 -0.003 0.000 0.292 274 R C -1.752 174.646 176.300 0.164 0.000 0.969 274 R CA -0.710 55.408 56.100 0.030 0.000 0.887 274 R CB 1.785 32.108 30.300 0.039 0.000 1.180 274 R HN 0.330 nan 8.270 nan 0.000 0.450 275 I N 3.474 124.117 120.570 0.122 0.000 2.439 275 I HA 0.168 4.336 4.170 -0.003 0.000 0.283 275 I C -0.316 175.992 176.117 0.319 0.000 1.023 275 I CA -0.616 60.810 61.300 0.211 0.000 1.100 275 I CB 2.080 40.183 38.000 0.171 0.000 1.238 275 I HN 0.776 nan 8.210 nan 0.000 0.445 276 D N 4.341 124.880 120.400 0.232 0.000 2.084 276 D HA 0.069 4.707 4.640 -0.003 0.000 0.196 276 D C 0.605 177.140 176.300 0.391 0.000 0.985 276 D CA 1.209 55.334 54.000 0.208 0.000 0.826 276 D CB 0.283 41.078 40.800 -0.008 0.000 0.978 276 D HN 0.569 nan 8.370 nan 0.000 0.456 277 A N -0.562 122.462 122.820 0.341 0.000 2.574 277 A HA 0.574 4.892 4.320 -0.003 0.000 0.297 277 A C -1.646 176.090 177.584 0.254 0.000 1.062 277 A CA -0.885 51.310 52.037 0.263 0.000 0.686 277 A CB 0.931 20.042 19.000 0.185 0.000 1.285 277 A HN 0.145 nan 8.150 nan 0.000 0.403 278 F N -0.044 119.891 119.950 -0.024 0.000 2.551 278 F HA 0.840 5.365 4.527 -0.003 0.000 0.316 278 F C -0.898 174.855 175.800 -0.079 0.000 1.089 278 F CA -1.531 56.444 58.000 -0.040 0.000 0.915 278 F CB 1.294 40.280 39.000 -0.023 0.000 1.186 278 F HN 0.302 nan 8.300 nan 0.000 0.456 279 V N 2.657 122.570 119.914 -0.001 0.000 2.555 279 V HA 0.625 4.743 4.120 -0.003 0.000 0.302 279 V C -0.865 175.224 176.094 -0.009 0.000 1.038 279 V CA -0.512 61.727 62.300 -0.101 0.000 0.887 279 V CB 1.591 33.366 31.823 -0.080 0.000 0.991 279 V HN 0.849 nan 8.190 nan 0.000 0.434 280 Q N 1.685 121.459 119.800 -0.044 0.000 2.397 280 Q HA 0.637 4.975 4.340 -0.003 0.000 0.275 280 Q C -0.383 175.642 176.000 0.041 0.000 1.090 280 Q CA -0.476 55.351 55.803 0.040 0.000 0.809 280 Q CB 2.129 30.916 28.738 0.082 0.000 1.362 280 Q HN 0.890 nan 8.270 nan 0.000 0.431 281 S N 1.113 116.869 115.700 0.095 0.000 2.585 281 S HA 0.388 4.856 4.470 -0.003 0.000 0.277 281 S C 0.496 175.189 174.600 0.155 0.000 1.241 281 S CA -0.612 57.645 58.200 0.094 0.000 1.041 281 S CB 0.480 63.743 63.200 0.105 0.000 0.987 281 S HN 0.708 nan 8.310 nan 0.000 0.512 282 L N 1.404 122.704 121.223 0.129 0.000 2.072 282 L HA -0.037 4.301 4.340 -0.003 0.000 0.205 282 L C 2.556 179.576 176.870 0.250 0.000 1.079 282 L CA 1.490 56.457 54.840 0.212 0.000 0.752 282 L CB -0.580 41.498 42.059 0.031 0.000 0.906 282 L HN 0.881 nan 8.230 nan 0.000 0.436 283 D N 0.419 120.901 120.400 0.137 0.000 2.117 283 D HA -0.234 4.404 4.640 -0.003 0.000 0.198 283 D C 1.669 178.024 176.300 0.091 0.000 0.982 283 D CA 1.219 55.283 54.000 0.105 0.000 0.828 283 D CB -0.205 40.634 40.800 0.064 0.000 0.967 283 D HN 0.293 nan 8.370 nan 0.000 0.464 284 K N -0.144 120.305 120.400 0.083 0.000 2.366 284 K HA 0.062 4.380 4.320 -0.003 0.000 0.198 284 K C 1.471 178.091 176.600 0.033 0.000 1.044 284 K CA 0.455 56.765 56.287 0.039 0.000 0.973 284 K CB 0.184 32.716 32.500 0.054 0.000 0.767 284 K HN 0.193 nan 8.250 nan 0.000 0.475 285 N N -0.812 117.909 118.700 0.036 0.000 2.257 285 N HA 0.094 4.832 4.740 -0.003 0.000 0.200 285 N C 0.324 175.575 175.510 -0.431 0.000 1.163 285 N CA 0.477 53.409 53.050 -0.197 0.000 0.891 285 N CB 0.645 38.947 38.487 -0.308 0.000 1.067 285 N HN 0.074 nan 8.380 nan 0.000 0.497 286 F N 0.436 120.450 119.950 0.108 0.000 2.781 286 F HA 0.421 4.946 4.527 -0.003 0.000 0.322 286 F C 0.118 175.964 175.800 0.076 0.000 1.108 286 F CA -0.257 57.810 58.000 0.112 0.000 1.179 286 F CB 0.082 39.085 39.000 0.006 0.000 1.072 286 F HN -0.267 nan 8.300 nan 0.000 0.545 287 M N 1.340 121.041 119.600 0.168 0.000 2.573 287 M HA -0.150 4.328 4.480 -0.003 0.000 0.184 287 M C -0.757 175.605 176.300 0.103 0.000 0.953 287 M CA 0.326 55.689 55.300 0.104 0.000 0.592 287 M CB -1.683 30.964 32.600 0.078 0.000 1.151 287 M HN 0.057 nan 8.290 nan 0.000 0.850 288 V N -2.825 117.149 119.914 0.100 0.000 3.167 288 V HA 0.954 5.072 4.120 -0.003 0.000 0.310 288 V C -2.570 173.555 176.094 0.053 0.000 1.207 288 V CA -2.163 60.178 62.300 0.068 0.000 1.059 288 V CB 1.769 33.626 31.823 0.057 0.000 1.079 288 V HN 0.127 nan 8.190 nan 0.000 0.446 289 P HA 0.297 nan 4.420 nan 0.000 0.272 289 P C -0.185 177.138 177.300 0.038 0.000 1.223 289 P CA -0.099 63.023 63.100 0.037 0.000 0.784 289 P CB 0.486 32.205 31.700 0.033 0.000 0.923 290 V N 1.224 121.161 119.914 0.039 0.000 3.139 290 V HA 0.361 4.479 4.120 -0.003 0.000 0.307 290 V C 0.902 177.018 176.094 0.037 0.000 1.095 290 V CA 1.383 63.708 62.300 0.041 0.000 1.160 290 V CB -0.407 31.442 31.823 0.042 0.000 1.003 290 V HN 1.024 nan 8.190 nan 0.000 0.489 291 G N 1.977 110.799 108.800 0.036 0.000 3.436 291 G HA2 0.489 4.447 3.960 -0.003 0.000 0.685 291 G HA3 0.489 4.447 3.960 -0.003 0.000 0.685 291 G C -0.008 174.900 174.900 0.013 0.000 1.039 291 G CA -0.479 44.639 45.100 0.029 0.000 0.879 291 G HN 2.340 nan 8.290 nan 0.000 0.478 292 G N -0.288 108.514 108.800 0.003 0.000 2.931 292 G HA2 0.660 4.618 3.960 -0.003 0.000 0.675 292 G HA3 0.660 4.618 3.960 -0.003 0.000 0.675 292 G C -0.144 174.735 174.900 -0.035 0.000 1.339 292 G CA 0.906 45.989 45.100 -0.029 0.000 0.866 292 G HN 2.824 nan 8.290 nan 0.000 0.616 293 A N 1.389 124.162 122.820 -0.078 0.000 2.583 293 A HA 0.952 5.270 4.320 -0.003 0.000 0.289 293 A C -0.759 176.706 177.584 -0.199 0.000 1.151 293 A CA -0.762 51.217 52.037 -0.096 0.000 0.695 293 A CB 1.286 20.238 19.000 -0.080 0.000 1.290 293 A HN 1.425 nan 8.150 nan 0.000 0.419 294 I N 0.672 121.106 120.570 -0.226 0.000 2.433 294 I HA 0.441 4.609 4.170 -0.003 0.000 0.292 294 I C -0.960 174.863 176.117 -0.489 0.000 1.001 294 I CA -0.320 60.759 61.300 -0.368 0.000 1.119 294 I CB 1.798 39.631 38.000 -0.279 0.000 1.289 294 I HN 0.433 nan 8.210 nan 0.000 0.438 295 I N 5.367 125.469 120.570 -0.780 0.000 2.362 295 I HA 0.654 4.822 4.170 -0.003 0.000 0.289 295 I C 0.044 175.725 176.117 -0.726 0.000 0.994 295 I CA -0.265 60.574 61.300 -0.767 0.000 1.158 295 I CB 1.633 39.096 38.000 -0.895 0.000 1.315 295 I HN 0.650 nan 8.210 nan 0.000 0.451 296 A N 4.520 126.867 122.820 -0.787 0.000 2.423 296 A HA 1.012 5.330 4.320 -0.003 0.000 0.304 296 A C -0.342 176.795 177.584 -0.745 0.000 1.104 296 A CA -0.512 51.015 52.037 -0.850 0.000 0.757 296 A CB 1.949 20.225 19.000 -1.206 0.000 1.313 296 A HN 0.811 nan 8.150 nan 0.000 0.423 297 G N -1.442 107.091 108.800 -0.444 0.000 2.600 297 G HA2 0.531 4.489 3.960 -0.003 0.000 0.293 297 G HA3 0.531 4.489 3.960 -0.003 0.000 0.293 297 G C -0.810 173.895 174.900 -0.326 0.000 1.408 297 G CA -0.379 44.597 45.100 -0.207 0.000 0.782 297 G HN 0.478 nan 8.290 nan 0.000 0.482 298 F N -0.620 119.458 119.950 0.214 0.000 2.712 298 F HA 0.346 4.871 4.527 -0.003 0.000 0.297 298 F C 1.098 176.977 175.800 0.132 0.000 1.114 298 F CA -0.367 57.728 58.000 0.158 0.000 1.305 298 F CB 0.615 39.695 39.000 0.133 0.000 1.086 298 F HN 0.300 nan 8.300 nan 0.000 0.599 299 N N 1.424 120.311 118.700 0.312 0.000 2.469 299 N HA -0.007 4.731 4.740 -0.003 0.000 0.239 299 N C 0.829 176.459 175.510 0.200 0.000 1.053 299 N CA 0.229 53.422 53.050 0.238 0.000 0.937 299 N CB 0.223 38.857 38.487 0.244 0.000 1.163 299 N HN 0.036 nan 8.380 nan 0.000 0.509 300 D N 1.897 122.378 120.400 0.134 0.000 2.149 300 D HA -0.187 4.451 4.640 -0.003 0.000 0.198 300 D C 1.324 177.673 176.300 0.081 0.000 0.990 300 D CA 0.999 55.050 54.000 0.084 0.000 0.839 300 D CB 0.260 41.095 40.800 0.059 0.000 0.948 300 D HN 0.547 nan 8.370 nan 0.000 0.460 301 S N -0.940 114.824 115.700 0.107 0.000 2.370 301 S HA -0.210 4.258 4.470 -0.003 0.000 0.226 301 S C 1.890 176.573 174.600 0.139 0.000 1.033 301 S CA 1.109 59.371 58.200 0.103 0.000 1.011 301 S CB -0.590 62.678 63.200 0.113 0.000 0.852 301 S HN 0.378 nan 8.310 nan 0.000 0.457 302 F N 1.575 121.551 119.950 0.044 0.000 2.270 302 F HA 0.208 4.733 4.527 -0.003 0.000 0.295 302 F C 1.782 177.613 175.800 0.052 0.000 1.087 302 F CA 0.570 58.601 58.000 0.051 0.000 1.365 302 F CB -0.301 38.741 39.000 0.070 0.000 1.056 302 F HN 0.158 nan 8.300 nan 0.000 0.506 303 I N 0.595 121.094 120.570 -0.117 0.000 2.264 303 I HA -0.282 3.886 4.170 -0.003 0.000 0.248 303 I C 2.322 178.330 176.117 -0.182 0.000 1.111 303 I CA 1.291 62.489 61.300 -0.169 0.000 1.382 303 I CB -1.447 36.551 38.000 -0.003 0.000 1.060 303 I HN 0.258 nan 8.210 nan 0.000 0.418 304 Q N 1.113 120.827 119.800 -0.144 0.000 2.096 304 Q HA -0.216 4.122 4.340 -0.003 0.000 0.204 304 Q C 2.113 177.986 176.000 -0.212 0.000 0.982 304 Q CA 1.779 57.476 55.803 -0.177 0.000 0.850 304 Q CB -0.144 28.535 28.738 -0.099 0.000 0.901 304 Q HN 0.502 nan 8.270 nan 0.000 0.422 305 E N -0.492 119.591 120.200 -0.195 0.000 2.085 305 E HA -0.185 4.163 4.350 -0.003 0.000 0.194 305 E C 1.990 178.466 176.600 -0.206 0.000 0.994 305 E CA 1.314 57.617 56.400 -0.162 0.000 0.801 305 E CB -0.219 29.439 29.700 -0.069 0.000 0.743 305 E HN 0.432 nan 8.360 nan 0.000 0.453 306 I N 0.729 121.103 120.570 -0.327 0.000 2.179 306 I HA -0.288 3.880 4.170 -0.003 0.000 0.242 306 I C 2.729 178.757 176.117 -0.147 0.000 1.088 306 I CA 0.978 62.161 61.300 -0.194 0.000 1.357 306 I CB -0.455 37.444 38.000 -0.169 0.000 1.051 306 I HN 0.091 nan 8.210 nan 0.000 0.409 307 S N 1.252 116.718 115.700 -0.390 0.000 2.359 307 S HA -0.221 4.247 4.470 -0.003 0.000 0.224 307 S C 1.951 176.360 174.600 -0.318 0.000 1.035 307 S CA 1.537 59.318 58.200 -0.699 0.000 1.018 307 S CB -0.198 62.396 63.200 -1.010 0.000 0.876 307 S HN 0.371 nan 8.310 nan 0.000 0.448 308 K N -0.042 120.221 120.400 -0.227 0.000 2.504 308 K HA 0.057 4.375 4.320 -0.003 0.000 0.195 308 K C 1.679 178.234 176.600 -0.074 0.000 1.036 308 K CA 0.659 56.865 56.287 -0.135 0.000 0.984 308 K CB -0.156 32.272 32.500 -0.120 0.000 0.788 308 K HN 0.385 nan 8.250 nan 0.000 0.488 309 M N 0.124 119.691 119.600 -0.056 0.000 2.562 309 M HA -0.034 4.445 4.480 -0.003 0.000 0.257 309 M C -0.078 176.234 176.300 0.020 0.000 1.099 309 M CA 0.654 55.943 55.300 -0.019 0.000 1.099 309 M CB 0.003 32.607 32.600 0.007 0.000 1.427 309 M HN -0.007 nan 8.290 nan 0.000 0.489 310 Y N 2.109 122.362 120.300 -0.078 0.000 2.393 310 Y HA 0.401 4.949 4.550 -0.003 0.000 0.338 310 Y C -2.288 173.580 175.900 -0.054 0.000 1.029 310 Y CA -3.000 55.068 58.100 -0.053 0.000 1.239 310 Y CB 0.411 38.837 38.460 -0.057 0.000 1.170 310 Y HN 0.077 nan 8.280 nan 0.000 0.515 311 P HA 0.360 nan 4.420 nan 0.000 0.286 311 P C -0.012 177.286 177.300 -0.005 0.000 1.321 311 P CA 0.509 63.546 63.100 -0.105 0.000 0.790 311 P CB 0.725 32.316 31.700 -0.181 0.000 0.897 312 G N 3.184 112.032 108.800 0.080 0.000 2.660 312 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.215 312 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.215 312 G C -0.709 174.289 174.900 0.163 0.000 1.345 312 G CA -0.950 44.207 45.100 0.095 0.000 0.877 312 G HN 0.563 nan 8.290 nan 0.000 0.549 313 R N -0.213 120.351 120.500 0.107 0.000 2.546 313 R HA 0.728 5.066 4.340 -0.003 0.000 0.266 313 R C 0.448 176.806 176.300 0.097 0.000 1.086 313 R CA 0.115 56.254 56.100 0.064 0.000 1.160 313 R CB 1.188 31.505 30.300 0.028 0.000 1.138 313 R HN 1.424 nan 8.270 nan 0.000 0.567 314 A N 0.292 123.104 122.820 -0.013 0.000 2.527 314 A HA 0.386 4.704 4.320 -0.003 0.000 0.293 314 A C -0.619 176.937 177.584 -0.047 0.000 1.117 314 A CA -0.635 51.380 52.037 -0.036 0.000 0.723 314 A CB 1.693 20.540 19.000 -0.255 0.000 1.313 314 A HN 0.573 nan 8.150 nan 0.000 0.411 315 S N -0.308 115.375 115.700 -0.028 0.000 2.558 315 S HA 0.325 4.793 4.470 -0.003 0.000 0.288 315 S C 1.141 175.705 174.600 -0.060 0.000 1.318 315 S CA 0.381 58.560 58.200 -0.035 0.000 1.056 315 S CB 0.644 63.837 63.200 -0.013 0.000 0.853 315 S HN 1.814 nan 8.310 nan 0.000 0.505 316 A N 3.722 126.507 122.820 -0.059 0.000 2.220 316 A HA 0.208 4.526 4.320 -0.003 0.000 0.211 316 A C 2.197 179.740 177.584 -0.070 0.000 1.176 316 A CA 0.832 52.817 52.037 -0.087 0.000 0.834 316 A CB -0.812 18.127 19.000 -0.103 0.000 0.868 316 A HN 0.892 nan 8.150 nan 0.000 0.488 317 S N 1.207 116.903 115.700 -0.006 0.000 2.369 317 S HA -0.130 4.338 4.470 -0.003 0.000 0.225 317 S C -0.196 174.396 174.600 -0.013 0.000 1.043 317 S CA 2.211 60.443 58.200 0.052 0.000 1.074 317 S CB -0.851 62.423 63.200 0.123 0.000 0.962 317 S HN 0.407 nan 8.310 nan 0.000 0.433 318 P HA 0.007 nan 4.420 nan 0.000 0.215 318 P C 1.636 178.868 177.300 -0.114 0.000 1.153 318 P CA 1.344 64.406 63.100 -0.063 0.000 0.853 318 P CB -0.213 31.449 31.700 -0.064 0.000 0.788 319 S N -0.506 115.114 115.700 -0.134 0.000 2.368 319 S HA -0.133 4.335 4.470 -0.003 0.000 0.225 319 S C 1.773 176.255 174.600 -0.196 0.000 1.030 319 S CA 0.915 59.008 58.200 -0.178 0.000 0.999 319 S CB -1.192 61.901 63.200 -0.179 0.000 0.844 319 S HN 0.061 nan 8.310 nan 0.000 0.459 320 L N 2.388 123.498 121.223 -0.190 0.000 2.042 320 L HA -0.153 4.185 4.340 -0.003 0.000 0.210 320 L C 1.598 178.370 176.870 -0.164 0.000 1.076 320 L CA 1.887 56.599 54.840 -0.214 0.000 0.749 320 L CB -0.808 41.148 42.059 -0.172 0.000 0.893 320 L HN 0.117 nan 8.230 nan 0.000 0.432 321 D N -0.636 119.696 120.400 -0.113 0.000 2.084 321 D HA -0.168 4.470 4.640 -0.003 0.000 0.194 321 D C 2.327 178.559 176.300 -0.113 0.000 0.990 321 D CA 2.113 56.062 54.000 -0.085 0.000 0.826 321 D CB -0.472 40.300 40.800 -0.047 0.000 0.971 321 D HN 0.442 nan 8.370 nan 0.000 0.453 322 V N -0.083 119.731 119.914 -0.166 0.000 2.453 322 V HA -0.138 3.980 4.120 -0.003 0.000 0.247 322 V C 2.356 178.313 176.094 -0.228 0.000 1.048 322 V CA 0.997 63.159 62.300 -0.230 0.000 1.049 322 V CB -0.774 30.802 31.823 -0.413 0.000 0.672 322 V HN 0.063 nan 8.190 nan 0.000 0.457 323 L N 0.736 121.825 121.223 -0.222 0.000 1.971 323 L HA -0.152 4.186 4.340 -0.003 0.000 0.215 323 L C 2.415 179.166 176.870 -0.197 0.000 1.072 323 L CA 2.576 57.288 54.840 -0.212 0.000 0.758 323 L CB -0.760 41.184 42.059 -0.192 0.000 0.889 323 L HN 0.344 nan 8.230 nan 0.000 0.433 324 I N -0.930 119.539 120.570 -0.168 0.000 2.151 324 I HA -0.373 3.795 4.170 -0.003 0.000 0.243 324 I C 2.264 178.319 176.117 -0.104 0.000 1.080 324 I CA 1.941 63.159 61.300 -0.136 0.000 1.339 324 I CB -0.815 37.110 38.000 -0.125 0.000 1.039 324 I HN 0.371 nan 8.210 nan 0.000 0.409 325 T N 1.320 115.825 114.554 -0.081 0.000 2.652 325 T HA -0.153 4.195 4.350 -0.003 0.000 0.267 325 T C 1.942 176.618 174.700 -0.040 0.000 1.039 325 T CA 1.372 63.456 62.100 -0.026 0.000 1.153 325 T CB -0.395 68.489 68.868 0.026 0.000 0.863 325 T HN 0.232 nan 8.240 nan 0.000 0.428 326 L N 0.364 121.527 121.223 -0.101 0.000 2.027 326 L HA -0.003 4.335 4.340 -0.003 0.000 0.206 326 L C 2.595 179.346 176.870 -0.197 0.000 1.074 326 L CA 1.062 55.827 54.840 -0.125 0.000 0.745 326 L CB -0.647 41.300 42.059 -0.187 0.000 0.898 326 L HN 0.230 nan 8.230 nan 0.000 0.433 327 L N -0.815 120.218 121.223 -0.317 0.000 2.081 327 L HA -0.246 4.092 4.340 -0.003 0.000 0.212 327 L C 2.664 179.340 176.870 -0.322 0.000 1.080 327 L CA 1.177 55.690 54.840 -0.545 0.000 0.754 327 L CB -0.471 41.128 42.059 -0.766 0.000 0.893 327 L HN 0.256 nan 8.230 nan 0.000 0.433 328 S N -0.264 115.353 115.700 -0.138 0.000 2.362 328 S HA -0.037 4.431 4.470 -0.003 0.000 0.221 328 S C 1.934 176.543 174.600 0.016 0.000 1.032 328 S CA 0.861 59.052 58.200 -0.014 0.000 0.973 328 S CB -0.115 63.094 63.200 0.015 0.000 0.849 328 S HN 0.276 nan 8.310 nan 0.000 0.465 329 L N 1.000 122.232 121.223 0.016 0.000 2.093 329 L HA 0.122 4.460 4.340 -0.003 0.000 0.208 329 L C 1.387 178.285 176.870 0.046 0.000 1.085 329 L CA 0.523 55.395 54.840 0.054 0.000 0.755 329 L CB -1.213 40.910 42.059 0.107 0.000 0.904 329 L HN 0.517 nan 8.230 nan 0.000 0.435 330 G N -0.351 108.450 108.800 0.001 0.000 2.846 330 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.660 330 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.660 330 G C 0.739 175.666 174.900 0.045 0.000 1.464 330 G CA 0.028 45.128 45.100 -0.001 0.000 0.891 330 G HN 0.337 nan 8.290 nan 0.000 0.552 331 S N 0.053 115.776 115.700 0.038 0.000 2.399 331 S HA -0.171 4.297 4.470 -0.003 0.000 0.231 331 S C 1.942 176.607 174.600 0.108 0.000 1.022 331 S CA 1.887 60.134 58.200 0.078 0.000 0.983 331 S CB -0.222 63.009 63.200 0.052 0.000 0.803 331 S HN 0.720 nan 8.310 nan 0.000 0.480 332 N N 2.578 121.323 118.700 0.075 0.000 2.058 332 N HA -0.005 4.733 4.740 -0.003 0.000 0.191 332 N C 2.027 177.577 175.510 0.065 0.000 1.037 332 N CA 1.573 54.661 53.050 0.064 0.000 0.848 332 N CB -1.457 37.060 38.487 0.050 0.000 1.021 332 N HN 0.582 nan 8.380 nan 0.000 0.422 333 G N -0.143 108.701 108.800 0.074 0.000 2.476 333 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.218 333 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.218 333 G C 1.568 176.517 174.900 0.082 0.000 1.164 333 G CA 0.913 46.055 45.100 0.070 0.000 0.768 333 G HN 0.357 nan 8.290 nan 0.000 0.560 334 Y N 1.505 121.807 120.300 0.004 0.000 2.145 334 Y HA -0.043 4.505 4.550 -0.003 0.000 0.286 334 Y C 2.912 178.802 175.900 -0.017 0.000 1.145 334 Y CA 1.963 60.059 58.100 -0.006 0.000 1.148 334 Y CB -0.136 38.329 38.460 0.008 0.000 0.981 334 Y HN 0.134 nan 8.280 nan 0.000 0.507 335 K N 0.185 120.618 120.400 0.055 0.000 2.044 335 K HA -0.280 4.038 4.320 -0.003 0.000 0.210 335 K C 2.221 178.772 176.600 -0.080 0.000 1.049 335 K CA 1.927 58.204 56.287 -0.017 0.000 0.927 335 K CB -0.294 32.228 32.500 0.036 0.000 0.713 335 K HN 0.231 nan 8.250 nan 0.000 0.443 336 K N 1.396 121.766 120.400 -0.050 0.000 2.044 336 K HA -0.186 4.132 4.320 -0.003 0.000 0.210 336 K C 2.159 178.700 176.600 -0.099 0.000 1.049 336 K CA 1.400 57.654 56.287 -0.054 0.000 0.927 336 K CB -0.168 32.317 32.500 -0.025 0.000 0.713 336 K HN 0.083 nan 8.250 nan 0.000 0.443 337 L N 0.902 122.032 121.223 -0.156 0.000 2.012 337 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 337 L C 2.490 179.218 176.870 -0.238 0.000 1.073 337 L CA 1.151 55.869 54.840 -0.204 0.000 0.748 337 L CB -0.429 41.457 42.059 -0.289 0.000 0.891 337 L HN 0.268 nan 8.230 nan 0.000 0.431 338 L N -0.434 120.595 121.223 -0.323 0.000 2.012 338 L HA -0.287 4.051 4.340 -0.003 0.000 0.210 338 L C 2.996 179.782 176.870 -0.140 0.000 1.073 338 L CA 1.600 56.285 54.840 -0.257 0.000 0.748 338 L CB -0.700 41.210 42.059 -0.248 0.000 0.891 338 L HN 0.183 nan 8.230 nan 0.000 0.431 339 K N 0.444 120.780 120.400 -0.107 0.000 2.009 339 K HA -0.205 4.113 4.320 -0.003 0.000 0.210 339 K C 1.837 178.410 176.600 -0.047 0.000 1.049 339 K CA 1.933 58.182 56.287 -0.062 0.000 0.929 339 K CB -0.481 31.992 32.500 -0.045 0.000 0.714 339 K HN 0.533 nan 8.250 nan 0.000 0.440 340 E N -0.251 119.917 120.200 -0.053 0.000 2.118 340 E HA -0.191 4.158 4.350 -0.003 0.000 0.195 340 E C 2.512 179.104 176.600 -0.013 0.000 0.992 340 E CA 1.403 57.784 56.400 -0.032 0.000 0.804 340 E CB -0.265 29.412 29.700 -0.039 0.000 0.741 340 E HN 0.348 nan 8.360 nan 0.000 0.458 341 R N 1.486 121.964 120.500 -0.037 0.000 2.105 341 R HA -0.164 4.175 4.340 -0.003 0.000 0.239 341 R C 1.962 178.287 176.300 0.042 0.000 1.135 341 R CA 1.394 57.487 56.100 -0.011 0.000 0.967 341 R CB 0.073 30.337 30.300 -0.060 0.000 0.861 341 R HN 0.062 nan 8.270 nan 0.000 0.442 342 K N 0.302 120.708 120.400 0.011 0.000 2.001 342 K HA -0.150 4.168 4.320 -0.003 0.000 0.208 342 K C 2.054 178.725 176.600 0.119 0.000 1.048 342 K CA 1.889 58.198 56.287 0.037 0.000 0.932 342 K CB -0.101 32.390 32.500 -0.015 0.000 0.715 342 K HN 0.332 nan 8.250 nan 0.000 0.437 343 E N 0.467 120.712 120.200 0.075 0.000 2.058 343 E HA -0.198 4.150 4.350 -0.003 0.000 0.194 343 E C 2.065 178.749 176.600 0.140 0.000 0.997 343 E CA 1.172 57.623 56.400 0.085 0.000 0.801 343 E CB -0.074 29.645 29.700 0.032 0.000 0.746 343 E HN 0.175 nan 8.360 nan 0.000 0.450 344 M N -0.031 119.648 119.600 0.132 0.000 2.149 344 M HA -0.141 4.338 4.480 -0.003 0.000 0.261 344 M C 2.169 178.584 176.300 0.192 0.000 1.064 344 M CA 1.290 56.696 55.300 0.177 0.000 1.102 344 M CB -0.816 31.857 32.600 0.122 0.000 1.369 344 M HN 0.136 nan 8.290 nan 0.000 0.408 345 F N 0.420 120.397 119.950 0.044 0.000 2.075 345 F HA -0.228 4.297 4.527 -0.003 0.000 0.297 345 F C 2.828 178.648 175.800 0.033 0.000 1.113 345 F CA 2.072 60.084 58.000 0.019 0.000 1.218 345 F CB -0.589 38.407 39.000 -0.007 0.000 0.984 345 F HN 0.173 nan 8.300 nan 0.000 0.472 346 S N -0.566 115.265 115.700 0.219 0.000 2.359 346 S HA -0.342 4.126 4.470 -0.003 0.000 0.223 346 S C 2.117 176.743 174.600 0.044 0.000 1.039 346 S CA 1.769 60.037 58.200 0.114 0.000 1.042 346 S CB -1.169 62.126 63.200 0.158 0.000 0.915 346 S HN 0.599 nan 8.310 nan 0.000 0.439 347 Y N 1.770 122.059 120.300 -0.018 0.000 2.114 347 Y HA -0.123 4.425 4.550 -0.003 0.000 0.282 347 Y C 2.133 178.003 175.900 -0.049 0.000 1.165 347 Y CA 1.879 59.966 58.100 -0.022 0.000 1.148 347 Y CB -0.908 37.552 38.460 -0.000 0.000 0.972 347 Y HN 0.378 nan 8.280 nan 0.000 0.504 348 L N -0.471 120.630 121.223 -0.204 0.000 2.046 348 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 348 L C 2.661 179.352 176.870 -0.299 0.000 1.077 348 L CA 2.289 56.954 54.840 -0.292 0.000 0.747 348 L CB -1.491 40.442 42.059 -0.210 0.000 0.896 348 L HN 0.328 nan 8.230 nan 0.000 0.432 349 S N -0.190 115.295 115.700 -0.357 0.000 2.351 349 S HA -0.219 4.249 4.470 -0.003 0.000 0.220 349 S C 1.852 176.348 174.600 -0.173 0.000 1.035 349 S CA 1.763 59.778 58.200 -0.308 0.000 1.031 349 S CB -0.423 62.561 63.200 -0.361 0.000 0.928 349 S HN 0.672 nan 8.310 nan 0.000 0.433 350 N N 1.149 119.764 118.700 -0.140 0.000 2.166 350 N HA -0.055 4.683 4.740 -0.003 0.000 0.186 350 N C 1.845 177.284 175.510 -0.117 0.000 1.019 350 N CA 0.997 53.995 53.050 -0.086 0.000 0.856 350 N CB -0.533 37.940 38.487 -0.023 0.000 0.993 350 N HN 0.461 nan 8.380 nan 0.000 0.426 351 Q N 0.336 119.999 119.800 -0.228 0.000 2.167 351 Q HA 0.059 4.397 4.340 -0.003 0.000 0.202 351 Q C 2.164 178.093 176.000 -0.117 0.000 0.970 351 Q CA 0.620 56.289 55.803 -0.224 0.000 0.855 351 Q CB -0.050 28.439 28.738 -0.415 0.000 0.911 351 Q HN 0.502 nan 8.270 nan 0.000 0.438 352 I N 0.189 120.703 120.570 -0.093 0.000 2.406 352 I HA -0.207 3.961 4.170 -0.003 0.000 0.249 352 I C 2.149 178.255 176.117 -0.018 0.000 1.122 352 I CA 0.668 61.949 61.300 -0.031 0.000 1.431 352 I CB -0.136 37.862 38.000 -0.003 0.000 1.087 352 I HN 0.113 nan 8.210 nan 0.000 0.424 353 K N 1.018 121.400 120.400 -0.031 0.000 2.074 353 K HA -0.267 4.051 4.320 -0.003 0.000 0.209 353 K C 2.179 178.780 176.600 0.002 0.000 1.048 353 K CA 1.673 57.955 56.287 -0.009 0.000 0.926 353 K CB -0.102 32.390 32.500 -0.014 0.000 0.713 353 K HN 0.191 nan 8.250 nan 0.000 0.444 354 K N 0.693 121.088 120.400 -0.010 0.000 2.076 354 K HA -0.103 4.215 4.320 -0.003 0.000 0.204 354 K C 2.134 178.747 176.600 0.022 0.000 1.051 354 K CA 0.654 56.941 56.287 0.000 0.000 0.949 354 K CB -0.046 32.449 32.500 -0.010 0.000 0.726 354 K HN -0.011 nan 8.250 nan 0.000 0.443 355 L N 1.332 122.568 121.223 0.022 0.000 2.046 355 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 355 L C 2.119 179.086 176.870 0.162 0.000 1.077 355 L CA 2.305 57.190 54.840 0.074 0.000 0.747 355 L CB -0.695 41.364 42.059 -0.000 0.000 0.896 355 L HN 0.311 nan 8.230 nan 0.000 0.432 356 S N -1.368 114.391 115.700 0.098 0.000 2.368 356 S HA -0.253 4.215 4.470 -0.003 0.000 0.224 356 S C 1.923 176.598 174.600 0.126 0.000 1.029 356 S CA 1.084 59.356 58.200 0.120 0.000 0.988 356 S CB -0.788 62.454 63.200 0.070 0.000 0.838 356 S HN 0.625 nan 8.310 nan 0.000 0.462 357 E N 2.064 122.307 120.200 0.071 0.000 2.065 357 E HA -0.196 4.152 4.350 -0.003 0.000 0.201 357 E C 2.116 178.724 176.600 0.013 0.000 1.016 357 E CA 1.326 57.747 56.400 0.035 0.000 0.818 357 E CB -0.579 29.128 29.700 0.012 0.000 0.749 357 E HN 0.665 nan 8.360 nan 0.000 0.453 358 A N -0.710 122.105 122.820 -0.007 0.000 2.131 358 A HA -0.152 4.166 4.320 -0.003 0.000 0.220 358 A C 1.063 178.435 177.584 -0.354 0.000 1.158 358 A CA 1.197 53.127 52.037 -0.177 0.000 0.665 358 A CB -0.388 18.471 19.000 -0.235 0.000 0.795 358 A HN 0.476 nan 8.150 nan 0.000 0.460 359 Y N -1.722 118.572 120.300 -0.010 0.000 2.557 359 Y HA 0.213 4.761 4.550 -0.003 0.000 0.247 359 Y C 0.560 176.461 175.900 0.002 0.000 1.164 359 Y CA -0.150 57.947 58.100 -0.006 0.000 1.218 359 Y CB -0.162 38.292 38.460 -0.008 0.000 1.210 359 Y HN 0.490 nan 8.280 nan 0.000 0.529 360 N N 0.386 119.145 118.700 0.099 0.000 2.776 360 N HA -0.168 4.570 4.740 -0.003 0.000 0.250 360 N C -0.695 174.864 175.510 0.081 0.000 1.112 360 N CA 0.476 53.566 53.050 0.067 0.000 0.733 360 N CB -0.557 37.958 38.487 0.047 0.000 1.097 360 N HN 0.321 nan 8.380 nan 0.000 0.558 361 E N 0.577 120.838 120.200 0.102 0.000 2.390 361 E HA 0.566 4.914 4.350 -0.003 0.000 0.249 361 E C 0.464 177.107 176.600 0.072 0.000 0.981 361 E CA -0.545 55.907 56.400 0.087 0.000 0.860 361 E CB 1.579 31.333 29.700 0.091 0.000 1.278 361 E HN 0.396 nan 8.360 nan 0.000 0.416 362 R N -0.479 120.063 120.500 0.070 0.000 2.764 362 R HA 0.508 4.846 4.340 -0.003 0.000 0.270 362 R C -1.141 175.196 176.300 0.062 0.000 1.014 362 R CA -0.918 55.216 56.100 0.058 0.000 0.904 362 R CB 0.482 30.812 30.300 0.050 0.000 1.236 362 R HN 0.347 nan 8.270 nan 0.000 0.466 363 L N 2.472 123.725 121.223 0.050 0.000 2.325 363 L HA 0.293 4.631 4.340 -0.003 0.000 0.284 363 L C -0.422 176.485 176.870 0.061 0.000 1.089 363 L CA -0.229 54.637 54.840 0.045 0.000 0.836 363 L CB 0.411 42.483 42.059 0.021 0.000 1.184 363 L HN 0.544 nan 8.230 nan 0.000 0.444 364 L N 4.906 126.164 121.223 0.057 0.000 2.615 364 L HA -0.097 4.241 4.340 -0.003 0.000 0.284 364 L C 0.226 177.148 176.870 0.088 0.000 1.237 364 L CA 0.147 55.029 54.840 0.070 0.000 0.905 364 L CB -0.107 41.965 42.059 0.022 0.000 1.149 364 L HN 0.655 nan 8.230 nan 0.000 0.499 365 H N 2.450 121.531 119.070 0.017 0.000 3.205 365 H HA 0.108 4.663 4.556 -0.003 0.000 0.262 365 H C 0.114 175.452 175.328 0.015 0.000 1.333 365 H CA -0.189 55.866 56.048 0.011 0.000 1.499 365 H CB 0.077 29.845 29.762 0.009 0.000 1.609 365 H HN 0.544 nan 8.280 nan 0.000 0.498 366 T N 2.931 117.355 114.554 -0.217 0.000 3.514 366 T HA 0.234 4.582 4.350 -0.003 0.000 0.259 366 T C -2.087 172.490 174.700 -0.205 0.000 1.466 366 T CA -1.617 60.384 62.100 -0.165 0.000 1.562 366 T CB 0.669 69.501 68.868 -0.060 0.000 0.924 366 T HN 0.319 nan 8.240 nan 0.000 0.678 367 P HA -0.101 nan 4.420 nan 0.000 0.218 367 P C 0.831 177.930 177.300 -0.336 0.000 1.148 367 P CA 1.266 64.126 63.100 -0.400 0.000 0.822 367 P CB -0.108 31.233 31.700 -0.597 0.000 0.784 368 H N -2.859 116.145 119.070 -0.111 0.000 2.547 368 H HA 0.092 4.646 4.556 -0.003 0.000 0.266 368 H C 0.585 175.853 175.328 -0.100 0.000 0.988 368 H CA 0.013 56.005 56.048 -0.093 0.000 1.147 368 H CB -0.417 29.298 29.762 -0.079 0.000 1.365 368 H HN 0.019 nan 8.280 nan 0.000 0.589 369 N N 1.124 119.814 118.700 -0.017 0.000 2.501 369 N HA 0.070 4.808 4.740 -0.003 0.000 0.245 369 N C -2.143 173.304 175.510 -0.104 0.000 0.974 369 N CA -2.031 50.991 53.050 -0.046 0.000 0.941 369 N CB 1.494 39.970 38.487 -0.019 0.000 1.122 369 N HN 0.018 nan 8.380 nan 0.000 0.507 370 P HA 0.181 nan 4.420 nan 0.000 0.236 370 P C 0.747 177.580 177.300 -0.779 0.000 1.177 370 P CA 0.659 63.451 63.100 -0.513 0.000 0.773 370 P CB 0.725 32.221 31.700 -0.341 0.000 0.878 371 I N -3.315 117.091 120.570 -0.274 0.000 4.033 371 I HA 0.107 4.275 4.170 -0.003 0.000 0.296 371 I C 0.777 177.066 176.117 0.288 0.000 1.210 371 I CA 0.200 61.486 61.300 -0.023 0.000 1.341 371 I CB 0.289 38.298 38.000 0.015 0.000 1.369 371 I HN -0.246 nan 8.210 nan 0.000 0.453 372 S N 1.731 117.554 115.700 0.204 0.000 2.475 372 S HA 0.708 5.176 4.470 -0.003 0.000 0.298 372 S C -0.548 174.154 174.600 0.170 0.000 1.119 372 S CA -0.542 57.752 58.200 0.156 0.000 1.085 372 S CB 0.745 63.977 63.200 0.054 0.000 1.028 372 S HN 0.061 nan 8.310 nan 0.000 0.489 373 L N 2.648 123.924 121.223 0.089 0.000 2.313 373 L HA 0.932 5.270 4.340 -0.003 0.000 0.268 373 L C -0.218 176.681 176.870 0.048 0.000 1.010 373 L CA -1.118 53.736 54.840 0.022 0.000 0.814 373 L CB 1.774 43.780 42.059 -0.088 0.000 1.304 373 L HN 0.715 nan 8.230 nan 0.000 0.441 374 A N 2.222 125.057 122.820 0.024 0.000 2.402 374 A HA 0.634 4.952 4.320 -0.003 0.000 0.291 374 A C -1.014 176.613 177.584 0.073 0.000 1.051 374 A CA -0.405 51.664 52.037 0.054 0.000 0.716 374 A CB 1.776 20.693 19.000 -0.139 0.000 1.223 374 A HN 0.734 nan 8.150 nan 0.000 0.425 375 M N 3.112 122.797 119.600 0.141 0.000 2.300 375 M HA 0.450 4.928 4.480 -0.003 0.000 0.348 375 M C 0.668 177.074 176.300 0.176 0.000 1.151 375 M CA -0.283 55.093 55.300 0.127 0.000 1.046 375 M CB 1.522 34.187 32.600 0.109 0.000 1.647 375 M HN 0.924 nan 8.290 nan 0.000 0.451 376 T N 1.842 116.485 114.554 0.149 0.000 2.766 376 T HA 0.391 4.739 4.350 -0.003 0.000 0.295 376 T C 0.247 175.028 174.700 0.136 0.000 1.024 376 T CA -0.609 61.597 62.100 0.177 0.000 1.018 376 T CB 0.678 69.629 68.868 0.139 0.000 1.002 376 T HN 0.772 nan 8.240 nan 0.000 0.532 377 L N 0.635 121.936 121.223 0.130 0.000 3.313 377 L HA 0.245 4.583 4.340 -0.003 0.000 0.339 377 L C 1.665 178.578 176.870 0.073 0.000 1.309 377 L CA -0.542 54.345 54.840 0.079 0.000 0.867 377 L CB 0.231 42.323 42.059 0.055 0.000 1.316 377 L HN 0.823 nan 8.230 nan 0.000 0.604 378 K N -1.232 119.217 120.400 0.081 0.000 2.288 378 K HA -0.039 4.279 4.320 -0.003 0.000 0.201 378 K C 1.470 178.103 176.600 0.055 0.000 1.048 378 K CA 1.494 57.822 56.287 0.069 0.000 0.956 378 K CB -0.349 32.191 32.500 0.066 0.000 0.746 378 K HN 0.286 nan 8.250 nan 0.000 0.461 379 T N -0.498 114.090 114.554 0.058 0.000 3.284 379 T HA 0.171 4.519 4.350 -0.003 0.000 0.252 379 T C 0.153 174.882 174.700 0.048 0.000 1.144 379 T CA -0.177 61.957 62.100 0.056 0.000 1.021 379 T CB -0.241 68.670 68.868 0.072 0.000 0.984 379 T HN -0.061 nan 8.240 nan 0.000 0.545 380 L N 1.489 122.738 121.223 0.042 0.000 2.341 380 L HA 0.536 4.874 4.340 -0.003 0.000 0.278 380 L C -0.394 176.498 176.870 0.038 0.000 1.005 380 L CA -0.613 54.247 54.840 0.033 0.000 0.818 380 L CB 1.847 43.918 42.059 0.020 0.000 1.259 380 L HN 0.003 nan 8.230 nan 0.000 0.418 381 D N 1.288 121.711 120.400 0.039 0.000 2.479 381 D HA 0.103 4.741 4.640 -0.003 0.000 0.218 381 D C 0.817 177.149 176.300 0.053 0.000 1.131 381 D CA -0.101 53.931 54.000 0.053 0.000 0.916 381 D CB 0.973 41.806 40.800 0.055 0.000 1.022 381 D HN 0.531 nan 8.370 nan 0.000 0.515 382 E N 2.193 122.429 120.200 0.060 0.000 2.418 382 E HA -0.158 4.190 4.350 -0.003 0.000 0.197 382 E C 0.994 177.642 176.600 0.079 0.000 1.026 382 E CA 1.075 57.506 56.400 0.051 0.000 0.862 382 E CB 0.021 29.746 29.700 0.042 0.000 0.799 382 E HN 0.605 nan 8.360 nan 0.000 0.518 383 H N -1.141 117.933 119.070 0.006 0.000 2.344 383 H HA 0.222 4.776 4.556 -0.003 0.000 0.307 383 H C 2.111 177.442 175.328 0.005 0.000 1.057 383 H CA 2.569 58.621 56.048 0.006 0.000 1.373 383 H CB 0.062 29.829 29.762 0.008 0.000 1.421 383 H HN 0.097 nan 8.280 nan 0.000 0.532 384 R N 0.460 120.974 120.500 0.023 0.000 2.080 384 R HA 0.044 4.382 4.340 -0.003 0.000 0.222 384 R C 1.375 177.652 176.300 -0.039 0.000 1.107 384 R CA 1.688 57.768 56.100 -0.033 0.000 0.980 384 R CB -0.608 29.716 30.300 0.040 0.000 0.879 384 R HN 0.466 nan 8.270 nan 0.000 0.439 385 D N -1.287 119.107 120.400 -0.010 0.000 2.407 385 D HA 0.161 4.799 4.640 -0.003 0.000 0.208 385 D C 0.754 177.046 176.300 -0.014 0.000 1.083 385 D CA 1.052 55.046 54.000 -0.010 0.000 0.844 385 D CB 0.761 41.564 40.800 0.005 0.000 0.967 385 D HN 0.530 nan 8.370 nan 0.000 0.506 386 K N 0.719 121.109 120.400 -0.016 0.000 3.012 386 K HA -0.216 4.102 4.320 -0.003 0.000 0.259 386 K C 1.254 177.849 176.600 -0.007 0.000 0.989 386 K CA 1.124 57.403 56.287 -0.014 0.000 0.728 386 K CB -2.908 29.576 32.500 -0.026 0.000 1.260 386 K HN 0.385 nan 8.250 nan 0.000 0.480 387 A N -0.446 122.374 122.820 0.001 0.000 2.014 387 A HA 0.221 4.539 4.320 -0.003 0.000 0.218 387 A C 2.461 180.041 177.584 -0.006 0.000 1.163 387 A CA 1.663 53.700 52.037 -0.000 0.000 0.652 387 A CB 0.196 19.201 19.000 0.007 0.000 0.808 387 A HN 1.084 nan 8.150 nan 0.000 0.449 388 V N 0.474 120.385 119.914 -0.006 0.000 2.323 388 V HA -0.205 3.913 4.120 -0.003 0.000 0.244 388 V C 3.029 179.107 176.094 -0.027 0.000 1.041 388 V CA 2.409 64.699 62.300 -0.018 0.000 1.025 388 V CB -1.141 30.670 31.823 -0.020 0.000 0.656 388 V HN 0.822 nan 8.190 nan 0.000 0.451 389 T N -2.238 112.301 114.554 -0.025 0.000 2.821 389 T HA -0.263 4.085 4.350 -0.003 0.000 0.267 389 T C 1.811 176.499 174.700 -0.020 0.000 1.046 389 T CA 1.494 63.576 62.100 -0.030 0.000 1.139 389 T CB -0.373 68.478 68.868 -0.028 0.000 0.871 389 T HN 0.469 nan 8.240 nan 0.000 0.454 390 Q N 0.419 120.212 119.800 -0.012 0.000 2.045 390 Q HA -0.104 4.234 4.340 -0.003 0.000 0.206 390 Q C 2.363 178.364 176.000 0.001 0.000 0.991 390 Q CA 1.780 57.581 55.803 -0.003 0.000 0.851 390 Q CB -0.479 28.257 28.738 -0.003 0.000 0.911 390 Q HN 0.473 nan 8.270 nan 0.000 0.418 391 L N 0.466 121.685 121.223 -0.007 0.000 2.081 391 L HA -0.152 4.186 4.340 -0.003 0.000 0.212 391 L C 2.041 178.918 176.870 0.012 0.000 1.080 391 L CA 2.324 57.160 54.840 -0.007 0.000 0.754 391 L CB -0.891 41.155 42.059 -0.022 0.000 0.893 391 L HN 0.218 nan 8.230 nan 0.000 0.433 392 G N -1.649 107.153 108.800 0.004 0.000 2.421 392 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.216 392 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.216 392 G C 1.536 176.466 174.900 0.050 0.000 1.171 392 G CA 0.893 46.000 45.100 0.012 0.000 0.775 392 G HN 0.508 nan 8.290 nan 0.000 0.543 393 S N 0.735 116.460 115.700 0.041 0.000 2.348 393 S HA -0.123 4.345 4.470 -0.003 0.000 0.221 393 S C 2.449 177.136 174.600 0.145 0.000 1.033 393 S CA 1.664 59.918 58.200 0.091 0.000 1.010 393 S CB -0.354 62.879 63.200 0.055 0.000 0.891 393 S HN 0.379 nan 8.310 nan 0.000 0.442 394 M N 1.003 120.652 119.600 0.082 0.000 2.082 394 M HA -0.122 4.356 4.480 -0.003 0.000 0.258 394 M C 2.139 178.485 176.300 0.076 0.000 1.069 394 M CA 1.479 56.817 55.300 0.063 0.000 1.102 394 M CB -0.880 31.736 32.600 0.026 0.000 1.336 394 M HN 0.217 nan 8.290 nan 0.000 0.404 395 L N -0.810 120.467 121.223 0.090 0.000 2.079 395 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 395 L C 2.543 179.506 176.870 0.155 0.000 1.081 395 L CA 1.262 56.168 54.840 0.109 0.000 0.752 395 L CB -0.608 41.529 42.059 0.130 0.000 0.896 395 L HN 0.193 nan 8.230 nan 0.000 0.433 396 F N 1.021 120.984 119.950 0.022 0.000 2.060 396 F HA -0.261 4.264 4.527 -0.003 0.000 0.295 396 F C 2.919 178.729 175.800 0.017 0.000 1.120 396 F CA 2.046 60.057 58.000 0.020 0.000 1.205 396 F CB -0.783 38.224 39.000 0.011 0.000 0.986 396 F HN 0.164 nan 8.300 nan 0.000 0.470 397 T N -0.911 113.664 114.554 0.035 0.000 2.822 397 T HA -0.232 4.116 4.350 -0.003 0.000 0.270 397 T C 1.892 176.530 174.700 -0.103 0.000 1.064 397 T CA 1.408 63.460 62.100 -0.081 0.000 1.131 397 T CB -0.652 68.232 68.868 0.025 0.000 0.858 397 T HN 0.388 nan 8.240 nan 0.000 0.483 398 R N 1.001 121.469 120.500 -0.053 0.000 2.335 398 R HA 0.208 4.546 4.340 -0.003 0.000 0.223 398 R C 0.282 176.548 176.300 -0.058 0.000 0.940 398 R CA 0.065 56.140 56.100 -0.042 0.000 1.086 398 R CB -0.127 30.167 30.300 -0.010 0.000 1.073 398 R HN 0.589 nan 8.270 nan 0.000 0.504 399 Q N -0.423 119.300 119.800 -0.129 0.000 2.470 399 Q HA -0.125 4.213 4.340 -0.003 0.000 0.290 399 Q C -1.182 174.797 176.000 -0.036 0.000 1.353 399 Q CA 0.282 56.002 55.803 -0.139 0.000 0.787 399 Q CB -1.594 27.079 28.738 -0.108 0.000 1.158 399 Q HN 0.077 nan 8.270 nan 0.000 0.426 400 V N 1.784 121.710 119.914 0.021 0.000 2.334 400 V HA 0.428 4.546 4.120 -0.003 0.000 0.281 400 V C 0.358 176.528 176.094 0.127 0.000 1.016 400 V CA 0.047 62.410 62.300 0.105 0.000 0.832 400 V CB 1.747 33.685 31.823 0.190 0.000 0.999 400 V HN 0.392 nan 8.190 nan 0.000 0.439 401 S N 2.734 118.488 115.700 0.091 0.000 2.537 401 S HA 0.844 5.312 4.470 -0.003 0.000 0.301 401 S C 0.884 175.509 174.600 0.042 0.000 1.092 401 S CA 0.061 58.324 58.200 0.106 0.000 1.048 401 S CB 1.822 65.083 63.200 0.102 0.000 1.053 401 S HN 1.763 nan 8.310 nan 0.000 0.501 402 G N 0.500 109.327 108.800 0.046 0.000 2.213 402 G HA2 -0.080 3.879 3.960 -0.003 0.000 0.236 402 G HA3 -0.080 3.879 3.960 -0.003 0.000 0.236 402 G C 0.327 175.226 174.900 -0.001 0.000 0.991 402 G CA -0.231 44.874 45.100 0.009 0.000 0.629 402 G HN 1.688 nan 8.290 nan 0.000 0.517 403 A N 0.942 123.774 122.820 0.019 0.000 2.545 403 A HA 0.608 4.926 4.320 -0.003 0.000 0.297 403 A C 0.704 178.320 177.584 0.052 0.000 1.340 403 A CA 0.584 52.655 52.037 0.057 0.000 1.016 403 A CB -0.152 18.956 19.000 0.180 0.000 1.122 403 A HN 0.599 nan 8.150 nan 0.000 0.537 404 R N 3.459 123.981 120.500 0.035 0.000 2.198 404 R HA 0.443 4.781 4.340 -0.003 0.000 0.339 404 R C -1.165 175.096 176.300 -0.065 0.000 1.020 404 R CA -0.287 55.792 56.100 -0.034 0.000 0.864 404 R CB 0.680 30.941 30.300 -0.064 0.000 1.105 404 R HN 0.423 nan 8.270 nan 0.000 0.463 405 V N 5.647 125.501 119.914 -0.100 0.000 2.498 405 V HA 0.224 4.342 4.120 -0.003 0.000 0.279 405 V C -0.293 175.643 176.094 -0.263 0.000 1.048 405 V CA -0.362 61.850 62.300 -0.146 0.000 0.967 405 V CB 1.770 33.536 31.823 -0.094 0.000 0.988 405 V HN 0.499 nan 8.190 nan 0.000 0.473 406 V N 8.121 127.778 119.914 -0.428 0.000 2.357 406 V HA 0.370 4.488 4.120 -0.003 0.000 0.281 406 V C -2.355 173.491 176.094 -0.413 0.000 1.015 406 V CA -1.537 60.436 62.300 -0.545 0.000 0.827 406 V CB 1.526 32.729 31.823 -1.033 0.000 1.018 406 V HN 0.760 nan 8.190 nan 0.000 0.432 407 P HA 0.434 nan 4.420 nan 0.000 0.278 407 P C -0.523 176.737 177.300 -0.066 0.000 1.266 407 P CA -0.602 62.430 63.100 -0.113 0.000 0.807 407 P CB 0.979 32.639 31.700 -0.067 0.000 1.094 408 L N 0.359 121.581 121.223 -0.001 0.000 2.371 408 L HA 0.450 4.788 4.340 -0.003 0.000 0.272 408 L C 1.498 178.393 176.870 0.042 0.000 1.124 408 L CA 0.303 55.168 54.840 0.042 0.000 0.816 408 L CB -0.384 41.714 42.059 0.065 0.000 1.129 408 L HN 0.776 nan 8.230 nan 0.000 0.448 409 G N 1.800 110.635 108.800 0.059 0.000 2.176 409 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.252 409 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.252 409 G C 0.197 175.135 174.900 0.063 0.000 1.024 409 G CA 0.099 45.236 45.100 0.062 0.000 0.755 409 G HN 0.532 nan 8.290 nan 0.000 0.507 410 S N 0.588 116.327 115.700 0.066 0.000 2.481 410 S HA 0.539 5.007 4.470 -0.003 0.000 0.276 410 S C 0.789 175.461 174.600 0.119 0.000 1.247 410 S CA -0.008 58.239 58.200 0.079 0.000 1.053 410 S CB 0.732 63.977 63.200 0.074 0.000 0.925 410 S HN 0.379 nan 8.310 nan 0.000 0.491 411 M N 3.435 123.085 119.600 0.085 0.000 2.188 411 M HA 0.358 4.836 4.480 -0.003 0.000 0.357 411 M C -0.209 176.118 176.300 0.045 0.000 1.204 411 M CA -0.315 55.031 55.300 0.077 0.000 1.095 411 M CB 1.279 33.904 32.600 0.041 0.000 1.604 411 M HN 0.596 nan 8.290 nan 0.000 0.464 412 Q N 1.877 121.683 119.800 0.010 0.000 2.309 412 Q HA 0.429 4.767 4.340 -0.003 0.000 0.273 412 Q C -1.575 174.353 176.000 -0.120 0.000 1.040 412 Q CA -0.379 55.347 55.803 -0.128 0.000 0.834 412 Q CB 2.321 30.844 28.738 -0.358 0.000 1.345 412 Q HN 0.646 nan 8.270 nan 0.000 0.414 413 T N 2.450 116.957 114.554 -0.079 0.000 2.824 413 T HA 0.707 5.055 4.350 -0.003 0.000 0.280 413 T C -1.075 173.642 174.700 0.029 0.000 0.995 413 T CA -0.450 61.655 62.100 0.008 0.000 1.009 413 T CB 1.073 69.948 68.868 0.012 0.000 0.955 413 T HN 0.393 nan 8.240 nan 0.000 0.452 414 V N 2.910 122.936 119.914 0.186 0.000 2.447 414 V HA 0.303 4.421 4.120 -0.003 0.000 0.292 414 V C 0.227 176.550 176.094 0.381 0.000 1.021 414 V CA -0.852 61.608 62.300 0.266 0.000 0.850 414 V CB 1.427 33.468 31.823 0.363 0.000 1.005 414 V HN 1.105 nan 8.190 nan 0.000 0.426 415 S N 3.960 119.789 115.700 0.215 0.000 3.549 415 S HA -0.211 4.257 4.470 -0.003 0.000 0.366 415 S C 1.497 176.200 174.600 0.172 0.000 1.012 415 S CA 1.612 59.903 58.200 0.151 0.000 1.141 415 S CB -1.224 62.027 63.200 0.086 0.000 0.910 415 S HN 2.152 nan 8.310 nan 0.000 0.471 416 G N -0.483 108.408 108.800 0.152 0.000 2.299 416 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.237 416 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.237 416 G C -0.036 174.943 174.900 0.132 0.000 1.027 416 G CA 0.246 45.414 45.100 0.114 0.000 0.619 416 G HN 0.930 nan 8.290 nan 0.000 0.513 417 Y N 2.143 122.511 120.300 0.113 0.000 2.319 417 Y HA 0.584 5.133 4.550 -0.003 0.000 0.328 417 Y C 0.621 176.468 175.900 -0.089 0.000 1.133 417 Y CA 0.567 58.682 58.100 0.024 0.000 1.265 417 Y CB 1.502 40.033 38.460 0.119 0.000 1.218 417 Y HN 0.118 nan 8.280 nan 0.000 0.508 418 T N 6.901 121.088 114.554 -0.612 0.000 2.795 418 T HA 0.444 4.792 4.350 -0.003 0.000 0.282 418 T C -1.309 173.149 174.700 -0.402 0.000 0.980 418 T CA -0.381 61.509 62.100 -0.349 0.000 1.012 418 T CB -0.137 68.563 68.868 -0.280 0.000 0.936 418 T HN 0.459 nan 8.240 nan 0.000 0.457 419 F N 4.477 124.411 119.950 -0.027 0.000 2.411 419 F HA 0.512 5.037 4.527 -0.003 0.000 0.352 419 F C 1.088 176.935 175.800 0.078 0.000 1.123 419 F CA -0.999 57.063 58.000 0.104 0.000 1.044 419 F CB 1.276 40.367 39.000 0.151 0.000 1.135 419 F HN 0.296 nan 8.300 nan 0.000 0.461 420 R N 1.315 121.950 120.500 0.224 0.000 2.410 420 R HA 0.441 4.779 4.340 -0.003 0.000 0.288 420 R C 0.749 177.182 176.300 0.223 0.000 1.051 420 R CA -0.064 56.139 56.100 0.171 0.000 1.021 420 R CB 1.023 31.381 30.300 0.096 0.000 1.032 420 R HN 0.939 nan 8.270 nan 0.000 0.481 421 G N 2.654 111.559 108.800 0.175 0.000 2.323 421 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.292 421 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.292 421 G C -0.149 174.841 174.900 0.150 0.000 1.040 421 G CA 0.032 45.219 45.100 0.146 0.000 0.942 421 G HN 0.540 nan 8.290 nan 0.000 0.506 422 F N -0.162 119.798 119.950 0.016 0.000 2.563 422 F HA 0.468 4.993 4.527 -0.003 0.000 0.363 422 F C 1.691 177.374 175.800 -0.195 0.000 1.123 422 F CA 0.869 58.818 58.000 -0.084 0.000 1.307 422 F CB 0.332 39.284 39.000 -0.079 0.000 1.115 422 F HN 0.399 nan 8.300 nan 0.000 0.592 423 M N 1.889 120.795 119.600 -1.158 0.000 2.979 423 M HA -0.265 4.213 4.480 -0.003 0.000 0.202 423 M C 0.996 176.850 176.300 -0.744 0.000 0.602 423 M CA 1.254 55.958 55.300 -0.993 0.000 0.774 423 M CB -1.900 30.320 32.600 -0.633 0.000 2.769 423 M HN 0.655 nan 8.290 nan 0.000 0.294 424 S N -1.536 113.864 115.700 -0.501 0.000 2.540 424 S HA 0.201 4.669 4.470 -0.003 0.000 0.222 424 S C 0.700 175.258 174.600 -0.071 0.000 1.008 424 S CA 0.362 58.456 58.200 -0.178 0.000 0.939 424 S CB -0.006 63.207 63.200 0.022 0.000 0.865 424 S HN 0.626 nan 8.310 nan 0.000 0.499 425 H N 0.065 119.096 119.070 -0.066 0.000 3.237 425 H HA -0.127 4.427 4.556 -0.003 0.000 0.231 425 H C 0.105 175.464 175.328 0.051 0.000 1.148 425 H CA 1.305 57.336 56.048 -0.027 0.000 1.155 425 H CB -2.060 27.663 29.762 -0.065 0.000 1.210 425 H HN 0.610 nan 8.280 nan 0.000 0.317 426 T N -1.169 113.493 114.554 0.179 0.000 2.893 426 T HA 0.226 4.574 4.350 -0.003 0.000 0.337 426 T C 0.762 175.571 174.700 0.181 0.000 1.587 426 T CA 0.024 62.235 62.100 0.185 0.000 1.066 426 T CB 1.182 70.175 68.868 0.207 0.000 1.414 426 T HN 0.278 nan 8.240 nan 0.000 0.488 427 N N 1.766 120.560 118.700 0.157 0.000 2.104 427 N HA -0.043 4.695 4.740 -0.003 0.000 0.190 427 N C 0.009 175.597 175.510 0.130 0.000 1.024 427 N CA 0.941 54.073 53.050 0.136 0.000 0.853 427 N CB -0.028 38.519 38.487 0.101 0.000 1.008 427 N HN 0.466 nan 8.380 nan 0.000 0.424 428 N N -0.459 118.323 118.700 0.136 0.000 2.675 428 N HA 0.107 4.845 4.740 -0.003 0.000 0.254 428 N C -1.733 173.871 175.510 0.158 0.000 1.224 428 N CA -0.333 52.793 53.050 0.127 0.000 0.777 428 N CB 0.803 39.334 38.487 0.073 0.000 1.256 428 N HN 0.132 nan 8.380 nan 0.000 0.531 429 Y N 2.130 122.482 120.300 0.087 0.000 2.346 429 Y HA 0.276 4.825 4.550 -0.003 0.000 0.330 429 Y C -1.286 174.668 175.900 0.089 0.000 1.178 429 Y CA -1.381 56.779 58.100 0.100 0.000 1.331 429 Y CB 0.871 39.428 38.460 0.161 0.000 1.253 429 Y HN 0.443 nan 8.280 nan 0.000 0.529 430 P HA -0.181 nan 4.420 nan 0.000 0.216 430 P C -0.387 176.905 177.300 -0.013 0.000 1.157 430 P CA 1.962 64.926 63.100 -0.227 0.000 0.880 430 P CB -0.012 31.454 31.700 -0.389 0.000 0.791 431 C N -4.626 114.759 119.300 0.142 0.000 3.154 431 C HA 0.875 5.333 4.460 -0.003 0.000 0.312 431 C C -0.138 175.075 174.990 0.372 0.000 1.349 431 C CA -1.385 57.771 59.018 0.229 0.000 1.518 431 C CB 1.135 28.993 27.740 0.197 0.000 1.934 431 C HN 0.295 nan 8.230 nan 0.000 0.462 432 A N 0.707 123.658 122.820 0.218 0.000 2.322 432 A HA 0.849 5.167 4.320 -0.003 0.000 0.269 432 A C -0.663 177.037 177.584 0.194 0.000 1.094 432 A CA -0.172 51.932 52.037 0.112 0.000 0.807 432 A CB 0.169 19.177 19.000 0.014 0.000 1.047 432 A HN 1.835 nan 8.150 nan 0.000 0.487 433 Y N -1.035 119.299 120.300 0.055 0.000 2.900 433 Y HA 0.762 5.310 4.550 -0.003 0.000 0.318 433 Y C -1.418 174.498 175.900 0.028 0.000 1.457 433 Y CA -1.620 56.511 58.100 0.052 0.000 1.082 433 Y CB 1.080 39.580 38.460 0.067 0.000 1.419 433 Y HN 0.708 nan 8.280 nan 0.000 0.459 434 L N 1.915 123.319 121.223 0.301 0.000 2.438 434 L HA 0.579 4.917 4.340 -0.003 0.000 0.270 434 L C -1.822 175.206 176.870 0.264 0.000 0.972 434 L CA -0.516 54.434 54.840 0.183 0.000 0.831 434 L CB 1.877 44.024 42.059 0.146 0.000 1.273 434 L HN 0.813 nan 8.230 nan 0.000 0.405 435 N N 3.018 121.847 118.700 0.215 0.000 2.508 435 N HA 0.898 5.636 4.740 -0.003 0.000 0.285 435 N C -1.087 174.483 175.510 0.100 0.000 1.144 435 N CA 0.038 53.219 53.050 0.218 0.000 0.978 435 N CB 1.591 40.257 38.487 0.299 0.000 1.180 435 N HN 0.865 nan 8.380 nan 0.000 0.484 436 A N 0.379 123.222 122.820 0.039 0.000 2.594 436 A HA 0.779 5.097 4.320 -0.003 0.000 0.296 436 A C -1.701 175.833 177.584 -0.083 0.000 1.061 436 A CA -0.567 51.386 52.037 -0.139 0.000 0.689 436 A CB 0.969 19.748 19.000 -0.368 0.000 1.280 436 A HN 0.679 nan 8.150 nan 0.000 0.406 437 A N 0.234 122.990 122.820 -0.107 0.000 2.515 437 A HA 0.865 5.183 4.320 -0.003 0.000 0.296 437 A C -0.160 177.413 177.584 -0.018 0.000 1.094 437 A CA 0.073 52.097 52.037 -0.022 0.000 0.718 437 A CB 1.570 20.553 19.000 -0.029 0.000 1.307 437 A HN 1.974 nan 8.150 nan 0.000 0.408 438 S N 0.808 116.572 115.700 0.108 0.000 2.543 438 S HA 0.590 5.058 4.470 -0.003 0.000 0.299 438 S C 0.103 174.751 174.600 0.080 0.000 1.125 438 S CA 0.159 58.423 58.200 0.107 0.000 1.098 438 S CB -0.595 62.736 63.200 0.217 0.000 1.063 438 S HN 1.589 nan 8.310 nan 0.000 0.493 439 A N 4.513 127.336 122.820 0.005 0.000 2.281 439 A HA 0.649 4.967 4.320 -0.003 0.000 0.329 439 A C 0.207 177.770 177.584 -0.034 0.000 1.122 439 A CA -0.913 51.110 52.037 -0.023 0.000 0.850 439 A CB 0.413 19.365 19.000 -0.080 0.000 1.207 439 A HN 0.893 nan 8.150 nan 0.000 0.495 440 I N 0.523 121.059 120.570 -0.055 0.000 2.845 440 I HA 0.258 4.426 4.170 -0.003 0.000 0.296 440 I C 1.396 177.478 176.117 -0.058 0.000 1.216 440 I CA 2.073 63.323 61.300 -0.083 0.000 1.438 440 I CB 0.460 38.380 38.000 -0.134 0.000 1.342 440 I HN 1.248 nan 8.210 nan 0.000 0.577 441 G N 5.674 114.440 108.800 -0.056 0.000 2.199 441 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.254 441 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.254 441 G C 0.400 175.291 174.900 -0.015 0.000 0.982 441 G CA 0.290 45.371 45.100 -0.031 0.000 0.632 441 G HN 0.674 nan 8.290 nan 0.000 0.529 442 M N 0.940 120.532 119.600 -0.013 0.000 2.245 442 M HA 0.531 5.009 4.480 -0.003 0.000 0.344 442 M C 0.256 176.565 176.300 0.016 0.000 1.170 442 M CA 0.374 55.675 55.300 0.002 0.000 1.135 442 M CB 0.375 32.977 32.600 0.003 0.000 1.574 442 M HN 0.157 nan 8.290 nan 0.000 0.452 443 K N 3.776 124.192 120.400 0.026 0.000 2.221 443 K HA 0.302 4.621 4.320 -0.003 0.000 0.243 443 K C 0.547 177.184 176.600 0.061 0.000 0.968 443 K CA -0.702 55.603 56.287 0.031 0.000 0.846 443 K CB 1.907 34.419 32.500 0.021 0.000 1.141 443 K HN 0.847 nan 8.250 nan 0.000 0.434 444 M N 1.301 120.933 119.600 0.053 0.000 2.108 444 M HA -0.321 4.157 4.480 -0.003 0.000 0.257 444 M C 2.241 178.621 176.300 0.132 0.000 1.071 444 M CA 1.920 57.277 55.300 0.095 0.000 1.093 444 M CB -0.054 32.531 32.600 -0.025 0.000 1.345 444 M HN 0.685 nan 8.290 nan 0.000 0.403 445 Q N 0.128 119.975 119.800 0.078 0.000 2.133 445 Q HA -0.281 4.057 4.340 -0.003 0.000 0.208 445 Q C 1.444 177.500 176.000 0.094 0.000 0.991 445 Q CA 2.310 58.159 55.803 0.076 0.000 0.867 445 Q CB -0.293 28.473 28.738 0.048 0.000 0.911 445 Q HN 0.587 nan 8.270 nan 0.000 0.417 446 D N -0.431 120.020 120.400 0.085 0.000 2.133 446 D HA -0.156 4.483 4.640 -0.003 0.000 0.195 446 D C 1.938 178.316 176.300 0.131 0.000 0.997 446 D CA 1.320 55.369 54.000 0.083 0.000 0.840 446 D CB -0.085 40.743 40.800 0.046 0.000 0.947 446 D HN 0.161 nan 8.370 nan 0.000 0.452 447 V N 1.532 121.539 119.914 0.155 0.000 2.307 447 V HA -0.188 3.930 4.120 -0.003 0.000 0.245 447 V C 1.874 178.081 176.094 0.188 0.000 1.045 447 V CA 1.644 64.054 62.300 0.182 0.000 1.024 447 V CB -0.287 31.640 31.823 0.172 0.000 0.651 447 V HN 0.075 nan 8.190 nan 0.000 0.449 448 D N 0.050 120.557 120.400 0.177 0.000 2.117 448 D HA -0.129 4.509 4.640 -0.003 0.000 0.197 448 D C 2.171 178.523 176.300 0.087 0.000 0.987 448 D CA 1.170 55.245 54.000 0.126 0.000 0.829 448 D CB -0.258 40.621 40.800 0.131 0.000 0.961 448 D HN 0.320 nan 8.370 nan 0.000 0.460 449 L N -0.035 121.249 121.223 0.102 0.000 2.046 449 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 449 L C 2.414 179.343 176.870 0.099 0.000 1.077 449 L CA 0.768 55.657 54.840 0.082 0.000 0.747 449 L CB -0.390 41.719 42.059 0.082 0.000 0.896 449 L HN -0.027 nan 8.230 nan 0.000 0.432 450 F N 0.817 120.768 119.950 0.002 0.000 2.046 450 F HA -0.279 4.246 4.527 -0.003 0.000 0.297 450 F C 2.380 178.169 175.800 -0.019 0.000 1.123 450 F CA 1.566 59.561 58.000 -0.009 0.000 1.199 450 F CB -0.279 38.714 39.000 -0.012 0.000 0.972 450 F HN -0.127 nan 8.300 nan 0.000 0.474 451 I N 0.957 121.367 120.570 -0.267 0.000 2.163 451 I HA -0.307 3.861 4.170 -0.003 0.000 0.243 451 I C 2.492 178.458 176.117 -0.252 0.000 1.085 451 I CA 1.694 62.772 61.300 -0.370 0.000 1.347 451 I CB -1.422 36.491 38.000 -0.145 0.000 1.044 451 I HN 0.275 nan 8.210 nan 0.000 0.408 452 K N 0.737 121.065 120.400 -0.120 0.000 2.063 452 K HA -0.184 4.134 4.320 -0.003 0.000 0.208 452 K C 2.283 178.829 176.600 -0.090 0.000 1.048 452 K CA 1.474 57.718 56.287 -0.070 0.000 0.928 452 K CB 0.025 32.513 32.500 -0.021 0.000 0.713 452 K HN 0.215 nan 8.250 nan 0.000 0.442 453 R N 0.023 120.459 120.500 -0.108 0.000 2.119 453 R HA -0.056 4.282 4.340 -0.003 0.000 0.222 453 R C 2.292 178.502 176.300 -0.150 0.000 1.088 453 R CA 0.691 56.737 56.100 -0.090 0.000 0.984 453 R CB -0.224 30.055 30.300 -0.034 0.000 0.884 453 R HN 0.160 nan 8.270 nan 0.000 0.447 454 L N 1.715 122.759 121.223 -0.299 0.000 2.056 454 L HA -0.177 4.161 4.340 -0.003 0.000 0.207 454 L C 1.934 178.632 176.870 -0.286 0.000 1.078 454 L CA 1.912 56.537 54.840 -0.358 0.000 0.749 454 L CB -0.676 40.969 42.059 -0.690 0.000 0.901 454 L HN 0.150 nan 8.230 nan 0.000 0.433 455 D N -0.427 119.830 120.400 -0.238 0.000 2.104 455 D HA -0.251 4.388 4.640 -0.003 0.000 0.194 455 D C 2.110 178.365 176.300 -0.075 0.000 0.994 455 D CA 1.352 55.269 54.000 -0.138 0.000 0.830 455 D CB 0.046 40.836 40.800 -0.016 0.000 0.959 455 D HN 0.407 nan 8.370 nan 0.000 0.452 456 R N -0.181 120.281 120.500 -0.062 0.000 2.081 456 R HA -0.099 4.239 4.340 -0.003 0.000 0.235 456 R C 2.798 179.074 176.300 -0.041 0.000 1.131 456 R CA 1.298 57.380 56.100 -0.029 0.000 0.960 456 R CB -0.585 29.700 30.300 -0.025 0.000 0.856 456 R HN 0.331 nan 8.270 nan 0.000 0.436 457 C N 0.777 120.032 119.300 -0.075 0.000 2.429 457 C HA -0.048 4.410 4.460 -0.003 0.000 0.277 457 C C 2.694 177.633 174.990 -0.085 0.000 1.262 457 C CA 0.489 59.466 59.018 -0.067 0.000 1.733 457 C CB -0.920 26.779 27.740 -0.070 0.000 2.010 457 C HN 0.419 nan 8.230 nan 0.000 0.483 458 L N 0.647 121.769 121.223 -0.168 0.000 2.017 458 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 458 L C 2.653 179.505 176.870 -0.031 0.000 1.073 458 L CA 1.633 56.343 54.840 -0.216 0.000 0.745 458 L CB -0.693 40.960 42.059 -0.677 0.000 0.894 458 L HN 0.362 nan 8.230 nan 0.000 0.432 459 K N 0.108 120.536 120.400 0.047 0.000 2.074 459 K HA -0.215 4.103 4.320 -0.003 0.000 0.209 459 K C 2.219 178.849 176.600 0.052 0.000 1.048 459 K CA 1.503 57.856 56.287 0.110 0.000 0.926 459 K CB -0.346 32.214 32.500 0.100 0.000 0.713 459 K HN 0.329 nan 8.250 nan 0.000 0.444 460 A N 1.080 123.912 122.820 0.019 0.000 1.858 460 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 460 A C 2.381 179.973 177.584 0.013 0.000 1.190 460 A CA 1.663 53.707 52.037 0.012 0.000 0.617 460 A CB -0.776 18.224 19.000 0.000 0.000 0.827 460 A HN 0.088 nan 8.150 nan 0.000 0.443 461 V N 0.362 120.279 119.914 0.005 0.000 2.568 461 V HA -0.248 3.870 4.120 -0.003 0.000 0.253 461 V C 2.692 178.800 176.094 0.023 0.000 1.072 461 V CA 1.971 64.275 62.300 0.008 0.000 1.084 461 V CB -0.980 30.840 31.823 -0.005 0.000 0.676 461 V HN 0.417 nan 8.190 nan 0.000 0.469 462 R N 1.000 121.524 120.500 0.040 0.000 2.066 462 R HA -0.106 4.232 4.340 -0.003 0.000 0.232 462 R C 2.583 178.903 176.300 0.033 0.000 1.131 462 R CA 2.013 58.143 56.100 0.050 0.000 0.955 462 R CB -1.297 29.049 30.300 0.076 0.000 0.851 462 R HN 0.585 nan 8.270 nan 0.000 0.432 463 K N 1.026 121.444 120.400 0.029 0.000 2.015 463 K HA -0.219 4.100 4.320 -0.003 0.000 0.220 463 K C 1.492 178.102 176.600 0.016 0.000 1.055 463 K CA 2.330 58.629 56.287 0.020 0.000 0.951 463 K CB -1.287 31.223 32.500 0.017 0.000 0.725 463 K HN 0.610 nan 8.250 nan 0.000 0.449 464 E N 0.000 120.209 120.200 0.014 0.000 2.725 464 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 464 E CA 0.000 56.407 56.400 0.011 0.000 0.976 464 E CB 0.000 29.705 29.700 0.008 0.000 0.812 464 E HN 0.000 nan 8.360 nan 0.000 0.440