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 1xhc_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVVIVGNGP GGFELAKQLS QTYEVTVIDK EPVPYYSKPM LSHYIAGFIP DATA SEQUENCE RNRLFPYSLD WYRKRGIEIR LAEEAKLIDR GRKVVITEKG EVPYDTLVLA DATA SEQUENCE TGARAREPQI KGKEYLLTLR TIFDADRIKE SIENSGEAII IGGGFIGLEL DATA SEQUENCE AGNLAEAGYH VKLIHRGAMF LGLDEELSNM IKDMLEETGV KFFLNSELLE DATA SEQUENCE ANEEGVLTNS GFIEGKVKIC AIGIVPNVDL ARRSGIHTGR GILIDDNFRT DATA SEQUENCE SAKDVYAIGD CAEYSGIIAG TAKAAMEQAR VLADILKGEP RRYNFKFRST DATA SEQUENCE VFKFGKLQIA IIGNTKGEGK WIEDNTKVFY XXXXXIGAVV FNDIRKATKL DATA SEQUENCE E 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.661 174.600 0.101 0.000 1.055 1 S CA 0.000 58.271 58.200 0.119 0.000 1.107 1 S CB 0.000 63.257 63.200 0.095 0.000 0.593 2 K N 1.940 122.375 120.400 0.058 0.000 2.316 2 K HA 0.476 4.796 4.320 -0.000 0.000 0.289 2 K C -0.690 175.935 176.600 0.041 0.000 1.070 2 K CA -0.425 55.899 56.287 0.061 0.000 0.928 2 K CB 0.832 33.372 32.500 0.066 0.000 1.039 2 K HN 0.349 nan 8.250 nan 0.000 0.480 3 V N 4.403 124.326 119.914 0.014 0.000 2.370 3 V HA 0.207 4.327 4.120 -0.000 0.000 0.279 3 V C -0.072 176.030 176.094 0.013 0.000 1.029 3 V CA -0.891 61.392 62.300 -0.027 0.000 0.870 3 V CB 1.426 33.183 31.823 -0.109 0.000 0.984 3 V HN 0.423 nan 8.190 nan 0.000 0.451 4 V N 6.709 126.632 119.914 0.015 0.000 2.483 4 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 4 V C -0.199 175.871 176.094 -0.040 0.000 1.035 4 V CA -0.445 61.860 62.300 0.008 0.000 0.896 4 V CB 1.861 33.710 31.823 0.044 0.000 0.986 4 V HN 0.690 nan 8.190 nan 0.000 0.447 5 I N 4.497 125.059 120.570 -0.014 0.000 2.447 5 I HA 0.406 4.576 4.170 -0.000 0.000 0.287 5 I C -0.666 175.456 176.117 0.008 0.000 1.023 5 I CA -0.776 60.515 61.300 -0.014 0.000 1.083 5 I CB 2.158 40.159 38.000 0.000 0.000 1.245 5 I HN 0.264 nan 8.210 nan 0.000 0.434 6 V N 5.461 125.374 119.914 -0.001 0.000 2.348 6 V HA 0.806 4.926 4.120 -0.000 0.000 0.270 6 V C 0.507 176.622 176.094 0.036 0.000 1.037 6 V CA -0.317 61.994 62.300 0.017 0.000 0.872 6 V CB 0.558 32.384 31.823 0.004 0.000 1.002 6 V HN 1.056 nan 8.190 nan 0.000 0.464 7 G N 4.220 113.055 108.800 0.058 0.000 3.226 7 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.685 7 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.685 7 G C -0.520 174.445 174.900 0.109 0.000 1.207 7 G CA -0.353 44.793 45.100 0.077 0.000 0.877 7 G HN 0.782 nan 8.290 nan 0.000 0.585 8 N N 0.543 119.325 118.700 0.137 0.000 2.401 8 N HA 0.421 5.161 4.740 -0.000 0.000 0.264 8 N C 1.263 176.911 175.510 0.230 0.000 1.238 8 N CA 0.948 54.126 53.050 0.213 0.000 0.889 8 N CB 0.216 38.837 38.487 0.223 0.000 1.196 8 N HN 1.000 nan 8.380 nan 0.000 0.511 9 G N 0.365 109.265 108.800 0.166 0.000 2.570 9 G HA2 0.115 4.075 3.960 -0.000 0.000 0.276 9 G HA3 0.115 4.075 3.960 -0.000 0.000 0.276 9 G C -1.220 173.838 174.900 0.263 0.000 1.346 9 G CA -0.710 44.496 45.100 0.176 0.000 1.034 9 G HN 0.112 nan 8.290 nan 0.000 0.512 10 P HA -0.099 nan 4.420 nan 0.000 0.219 10 P C 1.826 179.159 177.300 0.054 0.000 1.146 10 P CA 1.669 64.868 63.100 0.165 0.000 0.808 10 P CB -0.124 31.697 31.700 0.202 0.000 0.779 11 G N 0.668 109.497 108.800 0.049 0.000 2.484 11 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 11 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 11 G C 1.920 176.803 174.900 -0.028 0.000 1.219 11 G CA 1.022 46.112 45.100 -0.017 0.000 0.791 11 G HN 0.351 nan 8.290 nan 0.000 0.550 12 G N 0.049 108.868 108.800 0.032 0.000 2.422 12 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 12 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 12 G C 1.654 176.596 174.900 0.069 0.000 1.146 12 G CA 0.972 46.097 45.100 0.041 0.000 0.769 12 G HN 0.331 nan 8.290 nan 0.000 0.547 13 F N 1.666 121.572 119.950 -0.073 0.000 2.146 13 F HA 0.020 4.548 4.527 0.000 0.000 0.298 13 F C 2.457 178.142 175.800 -0.193 0.000 1.096 13 F CA 1.738 59.657 58.000 -0.135 0.000 1.275 13 F CB -0.230 38.562 39.000 -0.347 0.000 1.008 13 F HN 0.238 nan 8.300 nan 0.000 0.480 14 E N 0.470 120.473 120.200 -0.328 0.000 2.047 14 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 14 E C 2.108 178.523 176.600 -0.309 0.000 0.987 14 E CA 1.357 57.527 56.400 -0.383 0.000 0.799 14 E CB -0.780 28.790 29.700 -0.217 0.000 0.752 14 E HN 0.359 nan 8.360 nan 0.000 0.449 15 L N 0.437 121.526 121.223 -0.222 0.000 2.013 15 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 15 L C 2.196 178.959 176.870 -0.179 0.000 1.073 15 L CA 2.406 57.130 54.840 -0.192 0.000 0.753 15 L CB -1.201 40.759 42.059 -0.164 0.000 0.890 15 L HN 0.214 nan 8.230 nan 0.000 0.432 16 A N -0.816 121.899 122.820 -0.176 0.000 1.858 16 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 16 A C 2.346 179.787 177.584 -0.237 0.000 1.190 16 A CA 2.054 54.001 52.037 -0.150 0.000 0.617 16 A CB -0.568 18.393 19.000 -0.065 0.000 0.827 16 A HN 0.494 nan 8.150 nan 0.000 0.443 17 K N -0.730 119.432 120.400 -0.397 0.000 2.074 17 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 17 K C 2.177 178.617 176.600 -0.266 0.000 1.048 17 K CA 1.562 57.606 56.287 -0.405 0.000 0.926 17 K CB -0.133 32.056 32.500 -0.517 0.000 0.713 17 K HN 0.432 nan 8.250 nan 0.000 0.444 18 Q N 0.072 119.737 119.800 -0.225 0.000 2.311 18 Q HA 0.000 4.340 4.340 -0.000 0.000 0.203 18 Q C 1.878 177.810 176.000 -0.113 0.000 0.954 18 Q CA 0.905 56.612 55.803 -0.159 0.000 0.885 18 Q CB 0.294 28.942 28.738 -0.150 0.000 0.963 18 Q HN 0.388 nan 8.270 nan 0.000 0.471 19 L N 0.117 121.286 121.223 -0.090 0.000 2.556 19 L HA 0.044 4.384 4.340 -0.000 0.000 0.226 19 L C 2.180 179.037 176.870 -0.021 0.000 1.089 19 L CA 0.549 55.397 54.840 0.014 0.000 0.864 19 L CB -0.052 42.061 42.059 0.089 0.000 1.067 19 L HN 0.123 nan 8.230 nan 0.000 0.477 20 S N -0.709 114.935 115.700 -0.094 0.000 2.428 20 S HA -0.198 4.272 4.470 -0.000 0.000 0.230 20 S C 1.700 176.222 174.600 -0.129 0.000 1.014 20 S CA 0.693 58.830 58.200 -0.104 0.000 0.957 20 S CB -0.205 62.898 63.200 -0.161 0.000 0.784 20 S HN 0.442 nan 8.310 nan 0.000 0.499 21 Q N 0.559 120.266 119.800 -0.156 0.000 2.472 21 Q HA 0.083 4.423 4.340 -0.000 0.000 0.208 21 Q C 1.255 177.142 176.000 -0.189 0.000 0.958 21 Q CA 1.332 57.040 55.803 -0.158 0.000 0.932 21 Q CB 0.025 28.673 28.738 -0.150 0.000 1.007 21 Q HN 0.732 nan 8.270 nan 0.000 0.508 22 T N -1.854 112.547 114.554 -0.254 0.000 3.125 22 T HA 0.128 4.478 4.350 -0.000 0.000 0.252 22 T C -0.126 174.214 174.700 -0.600 0.000 0.981 22 T CA 0.172 61.989 62.100 -0.472 0.000 1.069 22 T CB 0.168 68.634 68.868 -0.670 0.000 1.091 22 T HN 0.034 nan 8.240 nan 0.000 0.460 23 Y N 1.228 121.493 120.300 -0.059 0.000 2.631 23 Y HA 0.558 5.108 4.550 -0.000 0.000 0.328 23 Y C 0.353 176.228 175.900 -0.041 0.000 1.118 23 Y CA -1.435 56.639 58.100 -0.044 0.000 1.206 23 Y CB 1.026 39.460 38.460 -0.043 0.000 1.337 23 Y HN -0.046 nan 8.280 nan 0.000 0.515 24 E N 1.326 121.626 120.200 0.166 0.000 1.996 24 E HA 0.370 4.719 4.350 -0.000 0.000 0.280 24 E C -1.682 174.966 176.600 0.081 0.000 1.092 24 E CA -0.256 56.194 56.400 0.083 0.000 0.862 24 E CB 0.411 30.151 29.700 0.067 0.000 1.066 24 E HN 0.374 nan 8.360 nan 0.000 0.396 25 V N 4.661 124.609 119.914 0.057 0.000 2.398 25 V HA 0.286 4.406 4.120 -0.000 0.000 0.286 25 V C 0.000 176.122 176.094 0.046 0.000 1.026 25 V CA -0.543 61.785 62.300 0.046 0.000 0.868 25 V CB 1.819 33.659 31.823 0.028 0.000 0.982 25 V HN 0.681 nan 8.190 nan 0.000 0.443 26 T N 4.609 119.192 114.554 0.048 0.000 2.792 26 T HA 0.577 4.927 4.350 -0.000 0.000 0.280 26 T C -0.374 174.360 174.700 0.056 0.000 0.990 26 T CA -0.370 61.762 62.100 0.053 0.000 0.960 26 T CB 1.649 70.547 68.868 0.051 0.000 0.939 26 T HN 0.332 nan 8.240 nan 0.000 0.439 27 V N 4.823 124.782 119.914 0.074 0.000 2.435 27 V HA 0.548 4.668 4.120 -0.000 0.000 0.290 27 V C -0.223 175.907 176.094 0.060 0.000 1.030 27 V CA -0.806 61.543 62.300 0.083 0.000 0.881 27 V CB 1.405 33.317 31.823 0.149 0.000 0.983 27 V HN 0.782 nan 8.190 nan 0.000 0.445 28 I N 4.074 124.676 120.570 0.055 0.000 2.418 28 I HA 0.531 4.701 4.170 -0.000 0.000 0.287 28 I C -0.783 175.367 176.117 0.055 0.000 1.008 28 I CA -0.160 61.167 61.300 0.045 0.000 1.104 28 I CB 1.749 39.772 38.000 0.038 0.000 1.264 28 I HN 0.560 nan 8.210 nan 0.000 0.438 29 D N 5.246 125.680 120.400 0.056 0.000 2.819 29 D HA 0.195 4.835 4.640 -0.000 0.000 0.232 29 D C 0.246 176.586 176.300 0.067 0.000 1.160 29 D CA -0.497 53.546 54.000 0.071 0.000 0.858 29 D CB 2.534 43.390 40.800 0.094 0.000 1.610 29 D HN 0.647 nan 8.370 nan 0.000 0.481 30 K N 1.258 121.702 120.400 0.073 0.000 2.365 30 K HA 0.121 4.441 4.320 -0.000 0.000 0.197 30 K C 0.197 176.845 176.600 0.080 0.000 1.042 30 K CA 0.286 56.611 56.287 0.063 0.000 0.987 30 K CB 0.477 33.009 32.500 0.053 0.000 0.779 30 K HN 0.279 nan 8.250 nan 0.000 0.484 31 E N 2.449 122.729 120.200 0.133 0.000 2.354 31 E HA 0.047 4.397 4.350 -0.000 0.000 0.269 31 E C -1.969 174.738 176.600 0.179 0.000 1.036 31 E CA -2.142 54.383 56.400 0.207 0.000 0.876 31 E CB 0.955 30.866 29.700 0.351 0.000 1.009 31 E HN 0.084 nan 8.360 nan 0.000 0.416 32 P HA -0.019 nan 4.420 nan 0.000 0.249 32 P C -0.147 177.238 177.300 0.142 0.000 1.241 32 P CA 0.396 63.567 63.100 0.119 0.000 0.781 32 P CB -0.016 31.723 31.700 0.065 0.000 1.088 33 V N -4.074 115.975 119.914 0.226 0.000 2.914 33 V HA 0.715 4.835 4.120 -0.000 0.000 0.314 33 V C -2.782 173.461 176.094 0.248 0.000 1.084 33 V CA -2.999 59.423 62.300 0.203 0.000 0.963 33 V CB 1.906 33.908 31.823 0.298 0.000 1.025 33 V HN -0.266 nan 8.190 nan 0.000 0.432 34 P HA 0.166 nan 4.420 nan 0.000 0.286 34 P C -0.696 176.863 177.300 0.431 0.000 1.293 34 P CA -0.282 62.975 63.100 0.262 0.000 0.770 34 P CB 0.304 32.168 31.700 0.274 0.000 1.206 35 Y N 1.187 121.601 120.300 0.190 0.000 2.717 35 Y HA 0.100 4.650 4.550 0.000 0.000 0.330 35 Y C -0.295 175.566 175.900 -0.065 0.000 1.217 35 Y CA 0.270 58.288 58.100 -0.137 0.000 1.506 35 Y CB -0.279 37.743 38.460 -0.730 0.000 1.268 35 Y HN 0.285 nan 8.280 nan 0.000 0.561 36 Y N 2.100 121.730 120.300 -1.116 0.000 2.545 36 Y HA 0.524 5.074 4.550 0.000 0.000 0.348 36 Y C -0.617 174.555 175.900 -1.214 0.000 1.002 36 Y CA -1.614 55.763 58.100 -1.206 0.000 1.039 36 Y CB 0.784 38.469 38.460 -1.293 0.000 1.271 36 Y HN 0.516 nan 8.280 nan 0.000 0.467 37 S N 2.244 117.558 115.700 -0.643 0.000 2.455 37 S HA 0.202 4.672 4.470 -0.000 0.000 0.278 37 S C 0.487 175.023 174.600 -0.107 0.000 1.216 37 S CA -0.519 57.487 58.200 -0.323 0.000 1.055 37 S CB 0.416 63.532 63.200 -0.140 0.000 0.939 37 S HN 0.867 nan 8.310 nan 0.000 0.494 38 K N 4.572 124.931 120.400 -0.067 0.000 2.062 38 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 38 K C -0.950 175.718 176.600 0.113 0.000 1.051 38 K CA 1.208 57.535 56.287 0.067 0.000 0.941 38 K CB -0.919 31.625 32.500 0.073 0.000 0.719 38 K HN 0.485 nan 8.250 nan 0.000 0.440 39 P HA -0.145 nan 4.420 nan 0.000 0.220 39 P C 0.906 178.315 177.300 0.182 0.000 1.144 39 P CA 1.221 64.413 63.100 0.153 0.000 0.800 39 P CB 0.107 31.876 31.700 0.114 0.000 0.772 40 M N -2.180 117.504 119.600 0.140 0.000 2.495 40 M HA 0.110 4.590 4.480 -0.000 0.000 0.237 40 M C 1.669 178.095 176.300 0.211 0.000 1.131 40 M CA 0.395 55.810 55.300 0.191 0.000 1.032 40 M CB -0.803 31.828 32.600 0.052 0.000 1.513 40 M HN 0.034 nan 8.290 nan 0.000 0.488 41 L N -0.668 120.652 121.223 0.161 0.000 2.046 41 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 41 L C 2.440 179.421 176.870 0.185 0.000 1.077 41 L CA 0.958 55.901 54.840 0.171 0.000 0.747 41 L CB -0.684 41.450 42.059 0.125 0.000 0.896 41 L HN 0.235 nan 8.230 nan 0.000 0.432 42 S N -1.423 114.357 115.700 0.133 0.000 2.383 42 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 42 S C 1.893 176.542 174.600 0.083 0.000 1.030 42 S CA 0.967 59.203 58.200 0.059 0.000 1.002 42 S CB -0.428 62.782 63.200 0.017 0.000 0.829 42 S HN 0.453 nan 8.310 nan 0.000 0.467 43 H N -0.724 118.459 119.070 0.188 0.000 2.353 43 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 43 H C 2.004 177.490 175.328 0.263 0.000 1.090 43 H CA 1.786 58.001 56.048 0.278 0.000 1.327 43 H CB -0.559 29.322 29.762 0.199 0.000 1.383 43 H HN 0.611 nan 8.280 nan 0.000 0.508 44 Y N 1.305 121.721 120.300 0.193 0.000 2.114 44 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 44 Y C 2.593 178.505 175.900 0.019 0.000 1.143 44 Y CA 1.439 59.582 58.100 0.071 0.000 1.135 44 Y CB -0.494 37.965 38.460 -0.002 0.000 0.980 44 Y HN -0.025 nan 8.280 nan 0.000 0.499 45 I N 0.802 121.189 120.570 -0.306 0.000 2.208 45 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 45 I C 2.586 178.514 176.117 -0.315 0.000 1.097 45 I CA 1.419 62.462 61.300 -0.428 0.000 1.363 45 I CB -0.636 37.227 38.000 -0.228 0.000 1.051 45 I HN 0.409 nan 8.210 nan 0.000 0.413 46 A N 0.105 122.829 122.820 -0.160 0.000 2.168 46 A HA 0.181 4.501 4.320 -0.000 0.000 0.215 46 A C 1.867 179.253 177.584 -0.330 0.000 1.152 46 A CA 1.004 52.952 52.037 -0.148 0.000 0.716 46 A CB -0.660 18.338 19.000 -0.003 0.000 0.794 46 A HN 0.642 nan 8.150 nan 0.000 0.465 47 G N -2.617 106.027 108.800 -0.259 0.000 2.131 47 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.223 47 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.223 47 G C 0.385 175.159 174.900 -0.210 0.000 0.990 47 G CA 0.386 45.350 45.100 -0.228 0.000 0.671 47 G HN 0.365 nan 8.290 nan 0.000 0.521 48 F N 0.597 120.608 119.950 0.101 0.000 2.416 48 F HA 0.385 4.912 4.527 0.000 0.000 0.296 48 F C 1.745 177.601 175.800 0.093 0.000 1.099 48 F CA 0.940 59.007 58.000 0.112 0.000 1.427 48 F CB 0.153 39.269 39.000 0.192 0.000 1.079 48 F HN 0.467 nan 8.300 nan 0.000 0.536 49 I N -2.662 118.070 120.570 0.271 0.000 2.730 49 I HA 0.536 4.706 4.170 -0.000 0.000 0.298 49 I C -2.794 173.437 176.117 0.191 0.000 1.089 49 I CA -2.539 58.870 61.300 0.181 0.000 1.041 49 I CB 1.910 39.990 38.000 0.134 0.000 1.235 49 I HN -0.363 nan 8.210 nan 0.000 0.423 50 P HA 0.153 nan 4.420 nan 0.000 0.272 50 P C 0.249 177.587 177.300 0.062 0.000 1.223 50 P CA -0.267 62.906 63.100 0.121 0.000 0.784 50 P CB 1.094 32.833 31.700 0.065 0.000 0.923 51 R N 2.515 123.016 120.500 0.003 0.000 2.117 51 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 51 R C 1.872 178.085 176.300 -0.144 0.000 1.143 51 R CA 2.071 57.956 56.100 -0.359 0.000 0.968 51 R CB -0.402 29.709 30.300 -0.315 0.000 0.863 51 R HN 0.604 nan 8.270 nan 0.000 0.444 52 N N -0.029 118.673 118.700 0.003 0.000 2.289 52 N HA -0.194 4.546 4.740 -0.000 0.000 0.184 52 N C 1.808 177.372 175.510 0.089 0.000 1.016 52 N CA 1.640 54.754 53.050 0.106 0.000 0.872 52 N CB -0.542 37.969 38.487 0.041 0.000 0.973 52 N HN 0.234 nan 8.380 nan 0.000 0.433 53 R N 1.284 121.782 120.500 -0.003 0.000 2.237 53 R HA 0.167 4.507 4.340 -0.000 0.000 0.219 53 R C 2.483 178.718 176.300 -0.108 0.000 1.080 53 R CA 0.788 56.864 56.100 -0.040 0.000 0.995 53 R CB -1.436 28.845 30.300 -0.031 0.000 0.875 53 R HN 0.358 nan 8.270 nan 0.000 0.462 54 L N -0.860 120.242 121.223 -0.201 0.000 2.291 54 L HA 0.153 4.493 4.340 -0.000 0.000 0.214 54 L C 0.073 176.631 176.870 -0.520 0.000 1.120 54 L CA 0.325 54.924 54.840 -0.402 0.000 0.799 54 L CB -0.060 41.606 42.059 -0.654 0.000 0.925 54 L HN 0.270 nan 8.230 nan 0.000 0.446 55 F N 0.989 120.855 119.950 -0.139 0.000 2.334 55 F HA 0.242 4.769 4.527 -0.000 0.000 0.365 55 F C -1.026 174.676 175.800 -0.164 0.000 1.124 55 F CA -2.156 55.778 58.000 -0.110 0.000 1.166 55 F CB 0.182 39.142 39.000 -0.067 0.000 1.355 55 F HN -0.133 nan 8.300 nan 0.000 0.532 56 P HA -0.114 nan 4.420 nan 0.000 0.219 56 P C -0.653 176.168 177.300 -0.798 0.000 1.150 56 P CA 1.343 64.120 63.100 -0.537 0.000 0.814 56 P CB 0.180 31.426 31.700 -0.756 0.000 0.787 57 Y N -0.677 119.615 120.300 -0.014 0.000 2.477 57 Y HA 0.399 4.949 4.550 -0.000 0.000 0.347 57 Y C 1.071 177.086 175.900 0.191 0.000 0.981 57 Y CA -1.265 56.813 58.100 -0.037 0.000 1.033 57 Y CB 1.227 39.550 38.460 -0.227 0.000 1.245 57 Y HN -0.186 nan 8.280 nan 0.000 0.455 58 S N 1.079 116.980 115.700 0.336 0.000 2.641 58 S HA 0.268 4.737 4.470 -0.000 0.000 0.261 58 S C 0.807 175.680 174.600 0.454 0.000 1.257 58 S CA -0.607 57.770 58.200 0.295 0.000 0.983 58 S CB 0.591 63.907 63.200 0.193 0.000 0.990 58 S HN 0.778 nan 8.310 nan 0.000 0.572 59 L N 0.356 121.766 121.223 0.313 0.000 2.131 59 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 59 L C 1.884 178.964 176.870 0.349 0.000 1.092 59 L CA 1.298 56.326 54.840 0.313 0.000 0.759 59 L CB -0.640 41.481 42.059 0.104 0.000 0.903 59 L HN 0.641 nan 8.230 nan 0.000 0.435 60 D N -1.343 119.224 120.400 0.277 0.000 2.218 60 D HA -0.233 4.407 4.640 -0.000 0.000 0.204 60 D C 1.676 178.148 176.300 0.287 0.000 0.976 60 D CA 0.811 54.950 54.000 0.231 0.000 0.853 60 D CB -0.141 40.767 40.800 0.180 0.000 0.939 60 D HN 0.392 nan 8.370 nan 0.000 0.481 61 W N 0.056 121.478 121.300 0.205 0.000 2.418 61 W HA -0.113 4.547 4.660 -0.000 0.000 0.292 61 W C 1.676 178.240 176.519 0.075 0.000 1.213 61 W CA 0.911 58.338 57.345 0.136 0.000 1.283 61 W CB -0.469 29.096 29.460 0.176 0.000 1.119 61 W HN -0.005 nan 8.180 nan 0.000 0.542 62 Y N 0.334 120.756 120.300 0.204 0.000 2.165 62 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 62 Y C 2.585 178.439 175.900 -0.076 0.000 1.155 62 Y CA 2.277 60.401 58.100 0.040 0.000 1.164 62 Y CB -0.793 37.753 38.460 0.143 0.000 0.978 62 Y HN -0.161 nan 8.280 nan 0.000 0.513 63 R N 0.392 120.984 120.500 0.153 0.000 2.082 63 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 63 R C 2.670 178.937 176.300 -0.054 0.000 1.136 63 R CA 2.146 58.276 56.100 0.050 0.000 0.935 63 R CB -0.839 29.504 30.300 0.071 0.000 0.842 63 R HN 0.280 nan 8.270 nan 0.000 0.430 64 K N 1.309 121.648 120.400 -0.101 0.000 2.160 64 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 64 K C 2.017 178.435 176.600 -0.304 0.000 1.047 64 K CA 1.685 57.861 56.287 -0.185 0.000 0.930 64 K CB -0.593 nan 32.500 nan 0.000 0.720 64 K HN 0.081 nan 8.250 nan 0.000 0.450 65 R N -1.464 118.771 120.500 -0.442 0.000 2.297 65 R HA 0.122 4.462 4.340 -0.000 0.000 0.197 65 R C 1.502 177.645 176.300 -0.262 0.000 0.943 65 R CA 0.622 56.437 56.100 -0.475 0.000 1.038 65 R CB -0.327 29.520 30.300 -0.756 0.000 0.957 65 R HN 0.778 nan 8.270 nan 0.000 0.484 66 G N 1.614 110.316 108.800 -0.162 0.000 2.160 66 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 66 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 66 G C 0.030 174.902 174.900 -0.048 0.000 1.022 66 G CA 0.004 45.051 45.100 -0.088 0.000 0.741 66 G HN 0.286 nan 8.290 nan 0.000 0.508 67 I N 0.900 121.458 120.570 -0.021 0.000 2.304 67 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 67 I C 0.716 176.894 176.117 0.101 0.000 1.018 67 I CA -0.582 60.751 61.300 0.056 0.000 1.260 67 I CB 1.429 39.502 38.000 0.122 0.000 1.390 67 I HN 0.263 nan 8.210 nan 0.000 0.475 68 E N 6.853 127.094 120.200 0.068 0.000 2.265 68 E HA 0.155 4.505 4.350 -0.000 0.000 0.272 68 E C -0.997 175.637 176.600 0.058 0.000 1.067 68 E CA -0.496 55.937 56.400 0.054 0.000 0.900 68 E CB 0.861 30.584 29.700 0.038 0.000 1.017 68 E HN 0.447 nan 8.360 nan 0.000 0.431 69 I N 5.150 125.730 120.570 0.017 0.000 2.354 69 I HA 0.235 4.405 4.170 -0.000 0.000 0.286 69 I C -0.938 175.147 176.117 -0.054 0.000 1.007 69 I CA -0.621 60.646 61.300 -0.055 0.000 1.167 69 I CB 0.814 38.624 38.000 -0.317 0.000 1.320 69 I HN 0.464 nan 8.210 nan 0.000 0.458 70 R N 7.590 128.080 120.500 -0.017 0.000 2.278 70 R HA 0.532 4.872 4.340 -0.000 0.000 0.322 70 R C -0.894 175.406 176.300 -0.000 0.000 1.058 70 R CA -0.521 55.576 56.100 -0.005 0.000 0.991 70 R CB 0.651 30.960 30.300 0.014 0.000 1.140 70 R HN 0.580 nan 8.270 nan 0.000 0.518 71 L N 0.988 122.205 121.223 -0.010 0.000 2.431 71 L HA 0.442 4.782 4.340 -0.000 0.000 0.260 71 L C 1.018 177.899 176.870 0.019 0.000 1.098 71 L CA -0.573 54.272 54.840 0.010 0.000 0.800 71 L CB 0.881 42.940 42.059 -0.000 0.000 1.210 71 L HN 0.738 nan 8.230 nan 0.000 0.465 72 A N 1.062 123.903 122.820 0.034 0.000 2.665 72 A HA -0.237 4.083 4.320 -0.000 0.000 0.301 72 A C 0.240 177.835 177.584 0.018 0.000 1.509 72 A CA 1.350 53.401 52.037 0.023 0.000 0.789 72 A CB -1.723 17.283 19.000 0.010 0.000 1.024 72 A HN 0.775 nan 8.150 nan 0.000 0.460 73 E N -0.340 119.875 120.200 0.026 0.000 2.265 73 E HA 0.436 4.786 4.350 -0.000 0.000 0.262 73 E C -0.571 176.046 176.600 0.029 0.000 0.889 73 E CA -0.515 55.899 56.400 0.023 0.000 0.789 73 E CB 0.841 30.554 29.700 0.022 0.000 1.221 73 E HN 0.483 nan 8.360 nan 0.000 0.414 74 E N 2.936 123.151 120.200 0.025 0.000 2.174 74 E HA 0.456 4.806 4.350 -0.000 0.000 0.282 74 E C -1.069 175.547 176.600 0.027 0.000 0.992 74 E CA -0.580 55.837 56.400 0.028 0.000 0.803 74 E CB 1.279 30.994 29.700 0.024 0.000 1.090 74 E HN 0.571 nan 8.360 nan 0.000 0.396 75 A N 4.764 127.602 122.820 0.029 0.000 2.404 75 A HA 0.117 4.437 4.320 -0.000 0.000 0.273 75 A C 0.643 178.243 177.584 0.026 0.000 1.144 75 A CA -0.232 51.821 52.037 0.028 0.000 0.806 75 A CB 0.364 19.379 19.000 0.025 0.000 1.080 75 A HN 0.599 nan 8.150 nan 0.000 0.509 76 K N 1.331 121.747 120.400 0.026 0.000 2.244 76 K HA 0.269 4.589 4.320 -0.000 0.000 0.200 76 K C -0.187 176.428 176.600 0.025 0.000 1.052 76 K CA 0.526 56.827 56.287 0.024 0.000 0.980 76 K CB -0.159 32.354 32.500 0.021 0.000 0.838 76 K HN 0.564 nan 8.250 nan 0.000 0.481 77 L N 0.310 121.550 121.223 0.029 0.000 2.556 77 L HA 0.433 4.773 4.340 -0.000 0.000 0.257 77 L C -1.725 175.172 176.870 0.044 0.000 0.955 77 L CA -0.547 54.312 54.840 0.031 0.000 0.850 77 L CB 1.948 44.025 42.059 0.030 0.000 1.398 77 L HN -0.045 nan 8.230 nan 0.000 0.412 78 I N 3.116 123.714 120.570 0.045 0.000 2.312 78 I HA 0.310 4.479 4.170 -0.000 0.000 0.290 78 I C -0.695 175.475 176.117 0.088 0.000 1.008 78 I CA -0.397 60.948 61.300 0.076 0.000 1.226 78 I CB 1.346 39.370 38.000 0.040 0.000 1.371 78 I HN 0.479 nan 8.210 nan 0.000 0.468 79 D N 6.624 127.093 120.400 0.115 0.000 2.441 79 D HA 0.174 4.814 4.640 -0.000 0.000 0.221 79 D C 1.102 177.461 176.300 0.098 0.000 1.156 79 D CA -0.161 53.886 54.000 0.077 0.000 0.896 79 D CB 0.712 41.542 40.800 0.050 0.000 1.028 79 D HN 0.416 nan 8.370 nan 0.000 0.509 80 R N 1.726 122.280 120.500 0.089 0.000 2.148 80 R HA 0.028 4.368 4.340 -0.000 0.000 0.223 80 R C 2.187 178.505 176.300 0.031 0.000 1.088 80 R CA 0.875 57.036 56.100 0.101 0.000 0.985 80 R CB 0.015 30.357 30.300 0.070 0.000 0.880 80 R HN 0.422 nan 8.270 nan 0.000 0.451 81 G N 0.988 109.796 108.800 0.013 0.000 2.505 81 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 81 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 81 G C 1.513 176.391 174.900 -0.038 0.000 1.145 81 G CA 0.728 45.822 45.100 -0.010 0.000 0.761 81 G HN 0.258 nan 8.290 nan 0.000 0.571 82 R N -0.317 120.151 120.500 -0.053 0.000 2.335 82 R HA 0.136 4.476 4.340 -0.000 0.000 0.210 82 R C 0.050 176.258 176.300 -0.153 0.000 0.892 82 R CA -0.038 56.014 56.100 -0.080 0.000 1.048 82 R CB 0.387 30.660 30.300 -0.046 0.000 1.067 82 R HN 0.246 nan 8.270 nan 0.000 0.524 83 K N 1.919 122.139 120.400 -0.300 0.000 2.268 83 K HA 0.228 4.548 4.320 -0.000 0.000 0.276 83 K C -0.468 175.776 176.600 -0.594 0.000 1.080 83 K CA -0.289 55.710 56.287 -0.480 0.000 0.910 83 K CB 1.677 33.661 32.500 -0.860 0.000 1.163 83 K HN -0.129 nan 8.250 nan 0.000 0.465 84 V N -0.711 119.143 119.914 -0.099 0.000 3.040 84 V HA 0.562 4.681 4.120 -0.000 0.000 0.312 84 V C -0.488 175.756 176.094 0.250 0.000 1.115 84 V CA -1.085 61.259 62.300 0.073 0.000 0.998 84 V CB 1.979 33.812 31.823 0.017 0.000 1.042 84 V HN 0.310 nan 8.190 nan 0.000 0.433 85 V N 3.815 123.868 119.914 0.232 0.000 2.394 85 V HA 0.496 4.616 4.120 -0.000 0.000 0.282 85 V C 0.005 176.152 176.094 0.088 0.000 1.031 85 V CA -0.304 62.084 62.300 0.147 0.000 0.881 85 V CB 1.272 33.159 31.823 0.107 0.000 0.982 85 V HN 0.761 nan 8.190 nan 0.000 0.451 86 I N 5.356 125.965 120.570 0.066 0.000 2.312 86 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 86 I C 0.870 177.010 176.117 0.038 0.000 1.031 86 I CA 0.152 61.479 61.300 0.045 0.000 1.293 86 I CB 1.398 39.421 38.000 0.038 0.000 1.403 86 I HN 0.806 nan 8.210 nan 0.000 0.484 87 T N 1.183 115.757 114.554 0.033 0.000 2.889 87 T HA 0.264 4.614 4.350 -0.000 0.000 0.278 87 T C 1.010 175.723 174.700 0.022 0.000 0.995 87 T CA -0.603 61.514 62.100 0.027 0.000 0.966 87 T CB 1.429 70.314 68.868 0.028 0.000 1.237 87 T HN 0.612 nan 8.240 nan 0.000 0.591 88 E N 0.549 120.760 120.200 0.018 0.000 2.216 88 E HA -0.063 4.286 4.350 -0.000 0.000 0.192 88 E C 1.377 177.984 176.600 0.012 0.000 0.988 88 E CA 0.991 57.399 56.400 0.014 0.000 0.834 88 E CB -0.276 29.431 29.700 0.010 0.000 0.772 88 E HN 0.760 nan 8.360 nan 0.000 0.479 89 K N 0.466 120.875 120.400 0.014 0.000 2.365 89 K HA 0.211 4.531 4.320 -0.000 0.000 0.197 89 K C 0.928 177.536 176.600 0.014 0.000 1.042 89 K CA 0.648 56.942 56.287 0.012 0.000 0.987 89 K CB 0.617 33.124 32.500 0.012 0.000 0.779 89 K HN 0.288 nan 8.250 nan 0.000 0.484 90 G N 0.896 109.707 108.800 0.017 0.000 2.441 90 G HA2 0.004 3.964 3.960 -0.000 0.000 0.222 90 G HA3 0.004 3.964 3.960 -0.000 0.000 0.222 90 G C -1.808 173.107 174.900 0.025 0.000 1.254 90 G CA -0.879 44.232 45.100 0.018 0.000 0.959 90 G HN 0.069 nan 8.290 nan 0.000 0.474 91 E N -0.808 119.408 120.200 0.026 0.000 2.248 91 E HA 0.580 4.930 4.350 -0.000 0.000 0.267 91 E C -1.271 175.353 176.600 0.040 0.000 0.877 91 E CA -0.845 55.575 56.400 0.034 0.000 0.759 91 E CB 3.070 32.785 29.700 0.025 0.000 1.182 91 E HN 0.358 nan 8.360 nan 0.000 0.418 92 V N 3.591 123.542 119.914 0.061 0.000 2.380 92 V HA 0.317 4.437 4.120 -0.000 0.000 0.286 92 V C -2.275 173.885 176.094 0.110 0.000 1.015 92 V CA -1.931 60.414 62.300 0.075 0.000 0.834 92 V CB 1.147 33.017 31.823 0.078 0.000 1.009 92 V HN 0.575 nan 8.190 nan 0.000 0.428 93 P HA 0.342 nan 4.420 nan 0.000 0.275 93 P C -1.456 175.895 177.300 0.085 0.000 1.228 93 P CA -0.026 63.082 63.100 0.015 0.000 0.786 93 P CB 0.748 32.432 31.700 -0.026 0.000 0.927 94 Y N -1.095 119.208 120.300 0.005 0.000 2.534 94 Y HA 0.491 5.041 4.550 -0.000 0.000 0.345 94 Y C 0.248 176.148 175.900 -0.001 0.000 1.031 94 Y CA -0.944 57.157 58.100 0.002 0.000 1.022 94 Y CB 0.623 39.086 38.460 0.005 0.000 1.292 94 Y HN 0.121 nan 8.280 nan 0.000 0.459 95 D N 1.125 121.609 120.400 0.140 0.000 2.259 95 D HA 0.065 4.705 4.640 -0.000 0.000 0.216 95 D C -0.185 176.265 176.300 0.249 0.000 0.961 95 D CA 1.146 55.206 54.000 0.100 0.000 0.878 95 D CB 0.460 41.283 40.800 0.039 0.000 1.009 95 D HN 0.591 nan 8.370 nan 0.000 0.490 96 T N 1.227 115.921 114.554 0.233 0.000 2.848 96 T HA 0.448 4.797 4.350 -0.000 0.000 0.285 96 T C -0.829 173.910 174.700 0.064 0.000 0.995 96 T CA -0.559 61.646 62.100 0.176 0.000 0.970 96 T CB 2.280 71.150 68.868 0.004 0.000 0.976 96 T HN -0.149 nan 8.240 nan 0.000 0.441 97 L N 4.890 126.033 121.223 -0.133 0.000 2.313 97 L HA 0.736 5.076 4.340 -0.000 0.000 0.283 97 L C -1.078 175.730 176.870 -0.104 0.000 1.013 97 L CA -0.506 54.110 54.840 -0.373 0.000 0.816 97 L CB 1.271 42.749 42.059 -0.968 0.000 1.236 97 L HN 0.446 nan 8.230 nan 0.000 0.419 98 V N 6.239 126.105 119.914 -0.080 0.000 2.384 98 V HA 0.410 4.530 4.120 -0.000 0.000 0.287 98 V C 0.000 176.077 176.094 -0.029 0.000 1.020 98 V CA -0.703 61.589 62.300 -0.014 0.000 0.850 98 V CB 1.456 33.249 31.823 -0.050 0.000 0.987 98 V HN 0.567 nan 8.190 nan 0.000 0.436 99 L N 4.336 125.559 121.223 0.001 0.000 2.260 99 L HA 0.653 4.993 4.340 -0.000 0.000 0.289 99 L C 0.622 177.507 176.870 0.025 0.000 1.057 99 L CA -0.184 54.660 54.840 0.006 0.000 0.811 99 L CB 1.229 43.296 42.059 0.013 0.000 1.184 99 L HN 0.792 nan 8.230 nan 0.000 0.429 100 A N 1.278 124.112 122.820 0.023 0.000 3.105 100 A HA 0.260 4.580 4.320 -0.000 0.000 0.297 100 A C 1.051 178.665 177.584 0.049 0.000 0.977 100 A CA -0.281 51.776 52.037 0.033 0.000 1.020 100 A CB -0.187 18.824 19.000 0.018 0.000 1.098 100 A HN 0.759 nan 8.150 nan 0.000 0.497 101 T N -3.029 111.556 114.554 0.051 0.000 3.160 101 T HA 0.391 4.741 4.350 -0.000 0.000 0.257 101 T C 1.431 176.170 174.700 0.065 0.000 1.147 101 T CA 1.037 63.170 62.100 0.055 0.000 1.064 101 T CB -0.366 68.531 68.868 0.048 0.000 0.949 101 T HN 1.927 nan 8.240 nan 0.000 0.526 102 G N 1.647 110.490 108.800 0.071 0.000 2.566 102 G HA2 0.168 4.128 3.960 -0.000 0.000 0.280 102 G HA3 0.168 4.128 3.960 -0.000 0.000 0.280 102 G C -0.017 174.932 174.900 0.081 0.000 1.225 102 G CA -0.023 45.125 45.100 0.080 0.000 0.966 102 G HN 1.538 nan 8.290 nan 0.000 0.560 103 A N -1.097 121.773 122.820 0.083 0.000 2.569 103 A HA 0.898 5.218 4.320 -0.000 0.000 0.290 103 A C -0.100 177.528 177.584 0.074 0.000 1.136 103 A CA -0.013 52.071 52.037 0.077 0.000 0.710 103 A CB 1.448 20.498 19.000 0.083 0.000 1.303 103 A HN 0.998 nan 8.150 nan 0.000 0.413 104 R N -0.043 120.495 120.500 0.063 0.000 2.787 104 R HA 0.687 5.027 4.340 -0.000 0.000 0.271 104 R C 0.028 176.357 176.300 0.048 0.000 0.993 104 R CA -0.440 55.696 56.100 0.058 0.000 0.993 104 R CB 1.925 32.255 30.300 0.050 0.000 1.155 104 R HN 0.962 nan 8.270 nan 0.000 0.486 105 A N 1.864 124.710 122.820 0.044 0.000 2.511 105 A HA 0.028 4.348 4.320 -0.000 0.000 0.242 105 A C 0.188 177.785 177.584 0.022 0.000 1.069 105 A CA 0.067 52.121 52.037 0.028 0.000 0.763 105 A CB 0.071 19.086 19.000 0.025 0.000 1.001 105 A HN 0.726 nan 8.150 nan 0.000 0.498 106 R N 2.273 122.782 120.500 0.014 0.000 2.458 106 R HA 0.056 4.395 4.340 -0.000 0.000 0.303 106 R C -0.478 175.827 176.300 0.009 0.000 1.013 106 R CA -0.017 56.090 56.100 0.012 0.000 1.026 106 R CB 0.294 30.599 30.300 0.008 0.000 0.948 106 R HN 0.716 nan 8.270 nan 0.000 0.417 107 E N 5.700 125.907 120.200 0.010 0.000 2.331 107 E HA 0.187 4.537 4.350 -0.000 0.000 0.272 107 E C -1.974 174.630 176.600 0.005 0.000 1.036 107 E CA -1.806 54.598 56.400 0.007 0.000 0.864 107 E CB 0.920 30.624 29.700 0.007 0.000 1.035 107 E HN 0.562 nan 8.360 nan 0.000 0.408 108 P HA 0.129 nan 4.420 nan 0.000 0.275 108 P C -0.312 176.991 177.300 0.005 0.000 1.228 108 P CA 0.011 63.114 63.100 0.006 0.000 0.786 108 P CB 0.579 32.283 31.700 0.008 0.000 0.927 109 Q N 2.288 122.091 119.800 0.006 0.000 2.157 109 Q HA 0.339 4.679 4.340 -0.000 0.000 0.229 109 Q C 0.730 176.736 176.000 0.009 0.000 0.827 109 Q CA -0.428 55.379 55.803 0.006 0.000 1.055 109 Q CB -0.657 28.084 28.738 0.005 0.000 1.157 109 Q HN 0.705 nan 8.270 nan 0.000 0.482 110 I N -3.189 117.390 120.570 0.014 0.000 2.970 110 I HA 0.450 4.620 4.170 -0.000 0.000 0.310 110 I C 0.026 176.161 176.117 0.030 0.000 1.010 110 I CA -1.165 60.148 61.300 0.021 0.000 1.228 110 I CB 1.022 39.036 38.000 0.024 0.000 1.433 110 I HN -0.024 nan 8.210 nan 0.000 0.573 111 K N 2.815 123.237 120.400 0.036 0.000 2.466 111 K HA 0.172 4.492 4.320 -0.000 0.000 0.278 111 K C 0.799 177.452 176.600 0.088 0.000 1.048 111 K CA 0.864 57.182 56.287 0.052 0.000 1.088 111 K CB -0.157 32.373 32.500 0.050 0.000 0.884 111 K HN 1.090 nan 8.250 nan 0.000 0.478 112 G N 2.737 111.605 108.800 0.113 0.000 2.132 112 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.228 112 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.228 112 G C 0.783 175.779 174.900 0.161 0.000 1.000 112 G CA 0.493 45.732 45.100 0.231 0.000 0.693 112 G HN 0.769 nan 8.290 nan 0.000 0.515 113 K N 0.731 121.159 120.400 0.046 0.000 2.211 113 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 113 K C 1.886 178.458 176.600 -0.048 0.000 1.047 113 K CA 1.577 57.871 56.287 0.012 0.000 0.935 113 K CB -0.238 32.261 32.500 -0.003 0.000 0.728 113 K HN 0.527 nan 8.250 nan 0.000 0.452 114 E N 0.814 120.917 120.200 -0.161 0.000 2.463 114 E HA -0.199 4.151 4.350 -0.000 0.000 0.201 114 E C 0.599 176.961 176.600 -0.396 0.000 1.045 114 E CA 0.913 57.136 56.400 -0.295 0.000 0.872 114 E CB -0.361 29.096 29.700 -0.404 0.000 0.797 114 E HN 0.659 nan 8.360 nan 0.000 0.538 115 Y N 0.662 120.960 120.300 -0.003 0.000 2.457 115 Y HA 0.300 4.849 4.550 -0.000 0.000 0.263 115 Y C 0.944 176.835 175.900 -0.015 0.000 1.164 115 Y CA -0.353 57.743 58.100 -0.006 0.000 1.274 115 Y CB 0.573 39.031 38.460 -0.003 0.000 1.097 115 Y HN -0.122 nan 8.280 nan 0.000 0.523 116 L N 1.536 122.811 121.223 0.086 0.000 2.309 116 L HA 0.447 4.787 4.340 -0.000 0.000 0.282 116 L C -0.592 176.288 176.870 0.017 0.000 1.036 116 L CA -0.575 54.292 54.840 0.045 0.000 0.806 116 L CB 1.544 43.622 42.059 0.032 0.000 1.220 116 L HN -0.015 nan 8.230 nan 0.000 0.429 117 L N 2.087 123.316 121.223 0.010 0.000 2.344 117 L HA 0.648 4.988 4.340 -0.000 0.000 0.272 117 L C 0.351 177.221 176.870 0.001 0.000 1.035 117 L CA -0.480 54.362 54.840 0.004 0.000 0.807 117 L CB 2.103 44.161 42.059 -0.002 0.000 1.237 117 L HN 0.684 nan 8.230 nan 0.000 0.442 118 T N -0.415 114.143 114.554 0.008 0.000 2.930 118 T HA 0.700 5.050 4.350 -0.000 0.000 0.290 118 T C -0.961 173.751 174.700 0.020 0.000 1.052 118 T CA -0.784 61.322 62.100 0.010 0.000 1.017 118 T CB 2.161 71.038 68.868 0.015 0.000 1.137 118 T HN 0.273 nan 8.240 nan 0.000 0.511 119 L N 1.050 122.286 121.223 0.022 0.000 2.372 119 L HA 0.821 5.161 4.340 -0.000 0.000 0.274 119 L C 0.185 177.088 176.870 0.055 0.000 0.988 119 L CA -0.478 54.384 54.840 0.036 0.000 0.833 119 L CB 1.791 43.862 42.059 0.021 0.000 1.236 119 L HN 0.883 nan 8.230 nan 0.000 0.410 120 R N 1.615 122.164 120.500 0.082 0.000 3.578 120 R HA 0.311 4.651 4.340 -0.000 0.000 0.131 120 R C -0.046 176.342 176.300 0.147 0.000 0.722 120 R CA 1.068 57.231 56.100 0.106 0.000 1.328 120 R CB 0.187 30.546 30.300 0.099 0.000 1.650 120 R HN 0.665 nan 8.270 nan 0.000 0.485 121 T N -1.839 112.810 114.554 0.158 0.000 2.936 121 T HA 0.282 4.632 4.350 -0.000 0.000 0.282 121 T C 1.413 176.116 174.700 0.004 0.000 1.003 121 T CA -0.421 61.798 62.100 0.199 0.000 1.005 121 T CB 1.073 70.114 68.868 0.288 0.000 1.097 121 T HN 0.185 nan 8.240 nan 0.000 0.532 122 I N -0.300 120.053 120.570 -0.363 0.000 2.423 122 I HA -0.090 4.080 4.170 -0.000 0.000 0.254 122 I C 1.350 177.167 176.117 -0.501 0.000 1.151 122 I CA 1.530 62.383 61.300 -0.744 0.000 1.421 122 I CB -0.165 36.891 38.000 -1.575 0.000 1.079 122 I HN 0.656 nan 8.210 nan 0.000 0.431 123 F N 0.819 120.733 119.950 -0.060 0.000 2.234 123 F HA -0.129 4.398 4.527 -0.000 0.000 0.296 123 F C 2.221 178.030 175.800 0.016 0.000 1.089 123 F CA 0.861 58.857 58.000 -0.008 0.000 1.343 123 F CB -0.848 38.155 39.000 0.005 0.000 1.040 123 F HN 0.098 nan 8.300 nan 0.000 0.498 124 D N 0.561 121.062 120.400 0.168 0.000 2.117 124 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 124 D C 2.389 178.724 176.300 0.059 0.000 0.987 124 D CA 1.513 55.572 54.000 0.098 0.000 0.829 124 D CB -0.689 40.160 40.800 0.083 0.000 0.961 124 D HN 0.243 nan 8.370 nan 0.000 0.460 125 A N 1.470 124.320 122.820 0.049 0.000 1.908 125 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 125 A C 1.839 179.464 177.584 0.067 0.000 1.181 125 A CA 1.813 53.888 52.037 0.064 0.000 0.627 125 A CB -0.441 18.646 19.000 0.146 0.000 0.818 125 A HN 0.038 nan 8.150 nan 0.000 0.445 126 D N -0.437 120.047 120.400 0.139 0.000 2.104 126 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 126 D C 2.187 178.514 176.300 0.044 0.000 0.994 126 D CA 1.412 55.493 54.000 0.136 0.000 0.830 126 D CB -0.353 40.541 40.800 0.156 0.000 0.959 126 D HN 0.470 nan 8.370 nan 0.000 0.452 127 R N 0.080 120.610 120.500 0.050 0.000 2.075 127 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 127 R C 2.637 178.924 176.300 -0.021 0.000 1.126 127 R CA 0.607 56.721 56.100 0.023 0.000 0.963 127 R CB -0.241 30.083 30.300 0.039 0.000 0.858 127 R HN 0.219 nan 8.270 nan 0.000 0.435 128 I N 0.981 121.529 120.570 -0.037 0.000 2.179 128 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 128 I C 2.611 178.639 176.117 -0.148 0.000 1.088 128 I CA 1.356 62.605 61.300 -0.085 0.000 1.357 128 I CB -0.297 37.654 38.000 -0.081 0.000 1.051 128 I HN 0.168 nan 8.210 nan 0.000 0.409 129 K N 1.332 121.623 120.400 -0.181 0.000 2.009 129 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 129 K C 1.987 178.483 176.600 -0.172 0.000 1.049 129 K CA 2.008 58.140 56.287 -0.258 0.000 0.929 129 K CB -0.094 32.170 32.500 -0.393 0.000 0.714 129 K HN 0.301 nan 8.250 nan 0.000 0.440 130 E N 0.050 120.189 120.200 -0.102 0.000 2.118 130 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 130 E C 2.050 178.619 176.600 -0.052 0.000 0.992 130 E CA 1.588 57.955 56.400 -0.055 0.000 0.804 130 E CB 0.023 29.712 29.700 -0.019 0.000 0.741 130 E HN 0.286 nan 8.360 nan 0.000 0.458 131 S N 1.087 116.751 115.700 -0.060 0.000 2.368 131 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 131 S C 2.228 176.782 174.600 -0.077 0.000 1.030 131 S CA 1.338 59.506 58.200 -0.053 0.000 0.999 131 S CB -0.379 62.792 63.200 -0.048 0.000 0.844 131 S HN 0.419 nan 8.310 nan 0.000 0.459 132 I N 0.149 120.628 120.570 -0.151 0.000 2.617 132 I HA 0.021 4.191 4.170 -0.000 0.000 0.256 132 I C 1.954 178.019 176.117 -0.087 0.000 1.167 132 I CA 1.210 62.377 61.300 -0.222 0.000 1.469 132 I CB -0.423 37.240 38.000 -0.562 0.000 1.098 132 I HN 0.110 nan 8.210 nan 0.000 0.436 133 E N 1.643 121.810 120.200 -0.055 0.000 2.106 133 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 133 E C 1.946 178.565 176.600 0.033 0.000 0.984 133 E CA 1.296 57.722 56.400 0.043 0.000 0.806 133 E CB -0.307 29.396 29.700 0.005 0.000 0.750 133 E HN 0.619 nan 8.360 nan 0.000 0.458 134 N N 0.672 119.375 118.700 0.005 0.000 2.142 134 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 134 N C 1.875 177.397 175.510 0.022 0.000 1.023 134 N CA 1.794 54.850 53.050 0.011 0.000 0.852 134 N CB 0.142 38.632 38.487 0.003 0.000 0.998 134 N HN 0.127 nan 8.380 nan 0.000 0.424 135 S N -1.314 114.398 115.700 0.020 0.000 2.456 135 S HA 0.234 4.704 4.470 -0.000 0.000 0.224 135 S C 1.547 176.189 174.600 0.069 0.000 1.035 135 S CA 0.940 59.159 58.200 0.032 0.000 0.940 135 S CB -0.006 63.202 63.200 0.012 0.000 0.799 135 S HN 0.512 nan 8.310 nan 0.000 0.508 136 G N 1.179 110.041 108.800 0.104 0.000 2.162 136 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.260 136 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.260 136 G C -0.207 174.810 174.900 0.196 0.000 0.976 136 G CA 0.626 45.832 45.100 0.177 0.000 0.655 136 G HN 1.050 nan 8.290 nan 0.000 0.533 137 E N -1.360 118.906 120.200 0.109 0.000 2.412 137 E HA 0.859 5.209 4.350 -0.000 0.000 0.279 137 E C -0.473 176.113 176.600 -0.022 0.000 0.984 137 E CA -0.341 56.112 56.400 0.089 0.000 0.788 137 E CB 1.025 30.813 29.700 0.147 0.000 1.277 137 E HN 1.578 nan 8.360 nan 0.000 0.455 138 A N 1.577 124.377 122.820 -0.032 0.000 2.486 138 A HA 0.718 5.038 4.320 -0.000 0.000 0.300 138 A C -1.106 176.447 177.584 -0.051 0.000 1.048 138 A CA -0.881 51.115 52.037 -0.068 0.000 0.696 138 A CB 0.819 19.747 19.000 -0.121 0.000 1.278 138 A HN 0.594 nan 8.150 nan 0.000 0.405 139 I N 2.217 122.750 120.570 -0.062 0.000 2.331 139 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 139 I C -0.617 175.461 176.117 -0.065 0.000 0.998 139 I CA -0.187 61.073 61.300 -0.067 0.000 1.267 139 I CB 1.286 39.225 38.000 -0.101 0.000 1.386 139 I HN 0.471 nan 8.210 nan 0.000 0.476 140 I N 7.211 127.744 120.570 -0.062 0.000 2.378 140 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 140 I C -0.589 175.515 176.117 -0.021 0.000 0.992 140 I CA -0.490 60.776 61.300 -0.057 0.000 1.154 140 I CB 1.569 39.517 38.000 -0.086 0.000 1.315 140 I HN 0.376 nan 8.210 nan 0.000 0.448 141 I N 6.287 126.851 120.570 -0.009 0.000 2.330 141 I HA 0.774 4.944 4.170 -0.000 0.000 0.286 141 I C 0.590 176.736 176.117 0.048 0.000 1.025 141 I CA 0.167 61.484 61.300 0.028 0.000 1.197 141 I CB 1.031 39.036 38.000 0.009 0.000 1.358 141 I HN 0.781 nan 8.210 nan 0.000 0.467 142 G N 3.499 112.371 108.800 0.120 0.000 2.339 142 G HA2 0.457 4.417 3.960 -0.000 0.000 0.275 142 G HA3 0.457 4.417 3.960 -0.000 0.000 0.275 142 G C -0.299 174.693 174.900 0.153 0.000 1.323 142 G CA -0.184 44.997 45.100 0.135 0.000 0.927 142 G HN 0.970 nan 8.290 nan 0.000 0.486 143 G N -1.132 107.691 108.800 0.038 0.000 4.154 143 G HA2 0.613 4.573 3.960 -0.000 0.000 0.228 143 G HA3 0.613 4.573 3.960 -0.000 0.000 0.228 143 G C 0.349 175.241 174.900 -0.014 0.000 2.157 143 G CA 1.097 46.160 45.100 -0.061 0.000 1.088 143 G HN 1.749 nan 8.290 nan 0.000 0.506 144 G N -0.289 108.436 108.800 -0.126 0.000 2.795 144 G HA2 0.628 4.588 3.960 -0.000 0.000 0.267 144 G HA3 0.628 4.588 3.960 -0.000 0.000 0.267 144 G C 0.979 175.684 174.900 -0.326 0.000 1.362 144 G CA -0.252 44.720 45.100 -0.214 0.000 1.048 144 G HN 0.534 nan 8.290 nan 0.000 0.547 145 F N -0.971 118.825 119.950 -0.256 0.000 2.234 145 F HA 0.101 4.627 4.527 -0.000 0.000 0.299 145 F C 2.155 177.885 175.800 -0.117 0.000 1.087 145 F CA 0.712 58.537 58.000 -0.292 0.000 1.340 145 F CB -0.657 37.863 39.000 -0.800 0.000 1.031 145 F HN 0.152 nan 8.300 nan 0.000 0.500 146 I N 1.383 121.764 120.570 -0.315 0.000 2.202 146 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 146 I C 2.901 178.961 176.117 -0.095 0.000 1.091 146 I CA 1.495 62.739 61.300 -0.093 0.000 1.368 146 I CB -1.234 36.662 38.000 -0.173 0.000 1.058 146 I HN 0.350 nan 8.210 nan 0.000 0.410 147 G N 0.959 109.656 108.800 -0.171 0.000 2.418 147 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 147 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 147 G C 1.704 176.471 174.900 -0.223 0.000 1.158 147 G CA 0.537 45.540 45.100 -0.162 0.000 0.771 147 G HN 0.261 nan 8.290 nan 0.000 0.545 148 L N -0.204 120.801 121.223 -0.363 0.000 2.179 148 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 148 L C 2.816 179.478 176.870 -0.347 0.000 1.096 148 L CA 0.757 55.237 54.840 -0.601 0.000 0.779 148 L CB -0.356 40.927 42.059 -1.293 0.000 0.922 148 L HN 0.269 nan 8.230 nan 0.000 0.443 149 E N 0.151 120.338 120.200 -0.022 0.000 2.031 149 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 149 E C 2.101 178.740 176.600 0.066 0.000 0.994 149 E CA 1.143 57.695 56.400 0.253 0.000 0.800 149 E CB -0.125 29.750 29.700 0.292 0.000 0.752 149 E HN 0.186 nan 8.360 nan 0.000 0.447 150 L N 1.016 122.240 121.223 0.003 0.000 1.989 150 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 150 L C 2.221 179.058 176.870 -0.055 0.000 1.071 150 L CA 2.199 57.019 54.840 -0.034 0.000 0.749 150 L CB -0.814 41.213 42.059 -0.053 0.000 0.890 150 L HN 0.070 nan 8.230 nan 0.000 0.431 151 A N -0.955 121.808 122.820 -0.096 0.000 1.902 151 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 151 A C 2.332 179.877 177.584 -0.065 0.000 1.181 151 A CA 1.591 53.556 52.037 -0.119 0.000 0.623 151 A CB -1.494 17.378 19.000 -0.214 0.000 0.818 151 A HN 0.527 nan 8.150 nan 0.000 0.443 152 G N -0.225 108.556 108.800 -0.032 0.000 2.404 152 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.215 152 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.215 152 G C 1.421 176.362 174.900 0.067 0.000 1.174 152 G CA 1.129 46.252 45.100 0.038 0.000 0.780 152 G HN 0.677 nan 8.290 nan 0.000 0.537 153 N N -0.019 118.719 118.700 0.063 0.000 2.188 153 N HA 0.045 4.785 4.740 -0.000 0.000 0.184 153 N C 2.194 177.845 175.510 0.235 0.000 1.018 153 N CA 0.476 53.614 53.050 0.147 0.000 0.858 153 N CB -0.119 38.404 38.487 0.059 0.000 0.989 153 N HN 0.222 nan 8.380 nan 0.000 0.426 154 L N 0.549 121.838 121.223 0.110 0.000 2.017 154 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 154 L C 2.529 179.512 176.870 0.187 0.000 1.073 154 L CA 0.999 55.919 54.840 0.132 0.000 0.745 154 L CB -0.579 41.471 42.059 -0.014 0.000 0.894 154 L HN 0.231 nan 8.230 nan 0.000 0.432 155 A N -0.338 122.543 122.820 0.102 0.000 1.902 155 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 155 A C 2.259 179.900 177.584 0.095 0.000 1.181 155 A CA 1.880 53.962 52.037 0.076 0.000 0.623 155 A CB -0.577 18.443 19.000 0.034 0.000 0.818 155 A HN 0.469 nan 8.150 nan 0.000 0.443 156 E N -0.226 120.061 120.200 0.145 0.000 2.153 156 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 156 E C 1.831 178.589 176.600 0.263 0.000 0.988 156 E CA 0.906 57.424 56.400 0.195 0.000 0.811 156 E CB -0.183 29.642 29.700 0.209 0.000 0.746 156 E HN 0.553 nan 8.360 nan 0.000 0.466 157 A N -0.144 122.814 122.820 0.231 0.000 2.238 157 A HA 0.206 4.526 4.320 -0.000 0.000 0.208 157 A C 1.570 179.034 177.584 -0.200 0.000 1.177 157 A CA 0.951 52.967 52.037 -0.034 0.000 0.804 157 A CB -0.246 18.637 19.000 -0.194 0.000 0.823 157 A HN 0.425 nan 8.150 nan 0.000 0.482 158 G N -2.243 106.486 108.800 -0.118 0.000 2.132 158 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.228 158 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.228 158 G C -0.052 174.636 174.900 -0.353 0.000 1.000 158 G CA 0.207 45.182 45.100 -0.208 0.000 0.693 158 G HN 0.446 nan 8.290 nan 0.000 0.515 159 Y N 0.675 120.871 120.300 -0.173 0.000 2.300 159 Y HA 0.510 5.059 4.550 -0.000 0.000 0.328 159 Y C 1.379 177.142 175.900 -0.227 0.000 1.270 159 Y CA -0.559 57.395 58.100 -0.245 0.000 1.352 159 Y CB 0.603 38.966 38.460 -0.162 0.000 1.286 159 Y HN 0.233 nan 8.280 nan 0.000 0.536 160 H N 1.244 120.395 119.070 0.135 0.000 2.819 160 H HA 0.300 4.856 4.556 -0.000 0.000 0.303 160 H C -0.744 174.606 175.328 0.037 0.000 1.058 160 H CA -0.271 55.812 56.048 0.058 0.000 1.471 160 H CB 0.247 30.033 29.762 0.039 0.000 1.480 160 H HN 0.257 nan 8.280 nan 0.000 0.517 161 V N 4.509 124.488 119.914 0.108 0.000 2.540 161 V HA 0.340 4.460 4.120 -0.000 0.000 0.302 161 V C 0.058 176.131 176.094 -0.035 0.000 1.035 161 V CA -0.926 61.377 62.300 0.004 0.000 0.873 161 V CB 1.919 33.710 31.823 -0.053 0.000 0.992 161 V HN 0.620 nan 8.190 nan 0.000 0.428 162 K N 4.221 124.603 120.400 -0.030 0.000 2.324 162 K HA 0.753 5.073 4.320 -0.000 0.000 0.253 162 K C -1.372 175.202 176.600 -0.044 0.000 0.932 162 K CA -0.666 55.631 56.287 0.017 0.000 0.799 162 K CB 2.918 35.505 32.500 0.145 0.000 1.154 162 K HN 0.578 nan 8.250 nan 0.000 0.425 163 L N 4.585 125.761 121.223 -0.079 0.000 2.372 163 L HA 0.530 4.870 4.340 -0.000 0.000 0.274 163 L C -1.439 175.535 176.870 0.174 0.000 0.988 163 L CA -0.634 54.163 54.840 -0.071 0.000 0.833 163 L CB 0.928 42.789 42.059 -0.330 0.000 1.236 163 L HN 0.598 nan 8.230 nan 0.000 0.410 164 I N 4.204 124.881 120.570 0.178 0.000 2.336 164 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 164 I C -0.871 175.416 176.117 0.283 0.000 0.991 164 I CA -0.492 60.949 61.300 0.235 0.000 1.227 164 I CB 1.324 39.368 38.000 0.074 0.000 1.366 164 I HN 0.583 nan 8.210 nan 0.000 0.466 165 H N 5.371 124.551 119.070 0.182 0.000 2.865 165 H HA 0.494 5.050 4.556 -0.000 0.000 0.362 165 H C -0.889 174.477 175.328 0.063 0.000 1.114 165 H CA -0.853 55.279 56.048 0.140 0.000 1.208 165 H CB 1.434 31.341 29.762 0.241 0.000 1.727 165 H HN 0.429 nan 8.280 nan 0.000 0.534 166 R N 2.802 123.063 120.500 -0.397 0.000 2.491 166 R HA 0.420 4.760 4.340 -0.000 0.000 0.283 166 R C 0.731 176.698 176.300 -0.556 0.000 1.072 166 R CA 0.735 56.615 56.100 -0.366 0.000 1.048 166 R CB 0.521 30.659 30.300 -0.271 0.000 0.983 166 R HN 1.014 nan 8.270 nan 0.000 0.450 167 G N 1.600 110.232 108.800 -0.279 0.000 2.601 167 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.261 167 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.261 167 G C 0.139 174.911 174.900 -0.213 0.000 1.289 167 G CA 0.045 45.010 45.100 -0.224 0.000 0.920 167 G HN 0.748 nan 8.290 nan 0.000 0.571 168 A N -1.537 121.169 122.820 -0.191 0.000 2.671 168 A HA 0.665 4.985 4.320 -0.000 0.000 0.265 168 A C 0.697 178.066 177.584 -0.358 0.000 1.148 168 A CA 0.687 52.592 52.037 -0.220 0.000 0.977 168 A CB 0.242 19.168 19.000 -0.123 0.000 1.242 168 A HN 0.597 nan 8.150 nan 0.000 0.591 169 M N 0.312 119.756 119.600 -0.260 0.000 2.233 169 M HA 0.539 5.019 4.480 -0.000 0.000 0.355 169 M C -1.269 174.880 176.300 -0.251 0.000 1.191 169 M CA 0.130 55.320 55.300 -0.184 0.000 1.101 169 M CB 0.984 33.560 32.600 -0.041 0.000 1.592 169 M HN 0.319 nan 8.290 nan 0.000 0.461 170 F N 2.276 122.274 119.950 0.079 0.000 2.532 170 F HA 0.414 4.941 4.527 -0.000 0.000 0.321 170 F C 0.530 176.356 175.800 0.043 0.000 1.089 170 F CA -0.922 57.074 58.000 -0.007 0.000 0.926 170 F CB 1.458 40.405 39.000 -0.088 0.000 1.168 170 F HN 0.505 nan 8.300 nan 0.000 0.459 171 L N 2.779 124.148 121.223 0.242 0.000 3.976 171 L HA -0.302 4.038 4.340 -0.000 0.000 0.418 171 L C 1.189 178.152 176.870 0.155 0.000 1.177 171 L CA 0.830 55.785 54.840 0.191 0.000 0.968 171 L CB -2.010 40.197 42.059 0.247 0.000 1.933 171 L HN 1.178 nan 8.230 nan 0.000 0.976 172 G N -0.937 107.937 108.800 0.122 0.000 2.166 172 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 172 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 172 G C 0.296 175.231 174.900 0.059 0.000 0.986 172 G CA 0.741 45.887 45.100 0.076 0.000 0.683 172 G HN 0.402 nan 8.290 nan 0.000 0.527 173 L N 0.497 121.778 121.223 0.096 0.000 2.439 173 L HA 0.516 4.856 4.340 -0.000 0.000 0.259 173 L C 1.019 177.946 176.870 0.094 0.000 1.129 173 L CA -0.672 54.222 54.840 0.091 0.000 0.803 173 L CB 0.392 42.543 42.059 0.154 0.000 1.161 173 L HN 0.391 nan 8.230 nan 0.000 0.462 174 D N -0.235 120.232 120.400 0.111 0.000 2.354 174 D HA 0.131 4.771 4.640 -0.000 0.000 0.238 174 D C 0.925 177.293 176.300 0.113 0.000 1.250 174 D CA 0.291 54.358 54.000 0.112 0.000 0.911 174 D CB 0.563 41.453 40.800 0.150 0.000 1.163 174 D HN 0.661 nan 8.370 nan 0.000 0.456 175 E N -0.491 119.762 120.200 0.089 0.000 2.152 175 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 175 E C 1.788 178.449 176.600 0.102 0.000 0.983 175 E CA 1.389 57.830 56.400 0.069 0.000 0.818 175 E CB -0.886 28.839 29.700 0.041 0.000 0.758 175 E HN 0.720 nan 8.360 nan 0.000 0.467 176 E N -0.134 120.147 120.200 0.136 0.000 2.017 176 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 176 E C 2.292 179.037 176.600 0.241 0.000 0.997 176 E CA 1.248 57.755 56.400 0.180 0.000 0.804 176 E CB -0.176 29.656 29.700 0.219 0.000 0.757 176 E HN 0.541 nan 8.360 nan 0.000 0.448 177 L N 0.506 121.895 121.223 0.277 0.000 2.046 177 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 177 L C 2.763 179.830 176.870 0.327 0.000 1.077 177 L CA 1.066 56.124 54.840 0.363 0.000 0.747 177 L CB -0.317 41.929 42.059 0.311 0.000 0.896 177 L HN 0.111 nan 8.230 nan 0.000 0.432 178 S N -0.105 115.747 115.700 0.254 0.000 2.370 178 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 178 S C 1.734 176.476 174.600 0.237 0.000 1.033 178 S CA 1.842 60.207 58.200 0.275 0.000 1.011 178 S CB -0.405 62.876 63.200 0.136 0.000 0.852 178 S HN 0.439 nan 8.310 nan 0.000 0.457 179 N N 0.952 119.735 118.700 0.139 0.000 2.166 179 N HA 0.008 4.748 4.740 -0.000 0.000 0.186 179 N C 1.668 177.209 175.510 0.051 0.000 1.019 179 N CA 1.305 54.397 53.050 0.069 0.000 0.856 179 N CB -0.216 38.301 38.487 0.051 0.000 0.993 179 N HN 0.370 nan 8.380 nan 0.000 0.426 180 M N -0.431 119.239 119.600 0.118 0.000 2.132 180 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 180 M C 1.864 178.159 176.300 -0.009 0.000 1.065 180 M CA 1.159 56.507 55.300 0.081 0.000 1.122 180 M CB -0.210 32.524 32.600 0.222 0.000 1.365 180 M HN 0.194 nan 8.290 nan 0.000 0.411 181 I N -0.118 120.486 120.570 0.057 0.000 2.226 181 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 181 I C 2.677 178.714 176.117 -0.135 0.000 1.100 181 I CA 1.165 62.453 61.300 -0.018 0.000 1.374 181 I CB -0.575 37.474 38.000 0.081 0.000 1.057 181 I HN 0.309 nan 8.210 nan 0.000 0.413 182 K N 1.108 121.394 120.400 -0.191 0.000 2.009 182 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 182 K C 1.635 178.041 176.600 -0.323 0.000 1.049 182 K CA 2.115 58.088 56.287 -0.524 0.000 0.929 182 K CB -0.287 31.927 32.500 -0.477 0.000 0.714 182 K HN 0.210 nan 8.250 nan 0.000 0.440 183 D N 0.609 120.911 120.400 -0.164 0.000 2.123 183 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 183 D C 2.050 178.323 176.300 -0.045 0.000 0.992 183 D CA 1.345 55.296 54.000 -0.081 0.000 0.833 183 D CB -0.137 40.629 40.800 -0.057 0.000 0.954 183 D HN 0.305 nan 8.370 nan 0.000 0.455 184 M N -0.245 119.315 119.600 -0.066 0.000 2.099 184 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 184 M C 2.269 178.572 176.300 0.005 0.000 1.067 184 M CA 0.976 56.243 55.300 -0.055 0.000 1.124 184 M CB -0.153 32.374 32.600 -0.121 0.000 1.353 184 M HN 0.001 nan 8.290 nan 0.000 0.410 185 L N -0.356 120.893 121.223 0.042 0.000 2.141 185 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 185 L C 2.260 179.252 176.870 0.203 0.000 1.094 185 L CA 1.159 56.080 54.840 0.135 0.000 0.763 185 L CB -0.719 41.469 42.059 0.215 0.000 0.908 185 L HN 0.370 nan 8.230 nan 0.000 0.437 186 E N -0.065 120.291 120.200 0.260 0.000 2.058 186 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 186 E C 2.103 178.758 176.600 0.091 0.000 0.997 186 E CA 1.153 57.681 56.400 0.213 0.000 0.801 186 E CB -0.096 29.697 29.700 0.155 0.000 0.746 186 E HN 0.381 nan 8.360 nan 0.000 0.450 187 E N 0.545 120.777 120.200 0.055 0.000 2.118 187 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 187 E C 1.897 178.516 176.600 0.031 0.000 0.992 187 E CA 1.249 57.666 56.400 0.030 0.000 0.804 187 E CB -0.027 29.680 29.700 0.011 0.000 0.741 187 E HN 0.143 nan 8.360 nan 0.000 0.458 188 T N -0.760 113.817 114.554 0.038 0.000 2.946 188 T HA -0.050 4.300 4.350 -0.000 0.000 0.271 188 T C 1.165 175.887 174.700 0.038 0.000 1.104 188 T CA 1.310 63.433 62.100 0.038 0.000 1.114 188 T CB -0.183 68.711 68.868 0.043 0.000 0.867 188 T HN 0.488 nan 8.240 nan 0.000 0.513 189 G N 0.178 109.001 108.800 0.038 0.000 2.159 189 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.170 189 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.170 189 G C 0.040 174.942 174.900 0.004 0.000 1.007 189 G CA -0.291 44.828 45.100 0.033 0.000 0.672 189 G HN 0.476 nan 8.290 nan 0.000 0.507 190 V N 1.402 121.298 119.914 -0.029 0.000 2.488 190 V HA 0.435 4.555 4.120 -0.000 0.000 0.277 190 V C 0.750 176.711 176.094 -0.223 0.000 1.046 190 V CA -0.161 62.022 62.300 -0.196 0.000 0.986 190 V CB 1.577 33.174 31.823 -0.377 0.000 0.989 190 V HN 0.343 nan 8.190 nan 0.000 0.475 191 K N 4.619 124.866 120.400 -0.256 0.000 2.234 191 K HA 0.473 4.793 4.320 -0.000 0.000 0.277 191 K C -1.260 175.103 176.600 -0.395 0.000 1.038 191 K CA -0.404 55.752 56.287 -0.218 0.000 0.888 191 K CB 0.553 32.982 32.500 -0.118 0.000 1.091 191 K HN 0.468 nan 8.250 nan 0.000 0.467 192 F N 3.998 123.784 119.950 -0.273 0.000 2.421 192 F HA 0.383 4.910 4.527 0.000 0.000 0.337 192 F C -0.374 175.154 175.800 -0.454 0.000 1.105 192 F CA -0.572 57.316 58.000 -0.186 0.000 1.049 192 F CB 0.940 39.916 39.000 -0.041 0.000 1.139 192 F HN 0.377 nan 8.300 nan 0.000 0.479 193 F N 4.421 124.511 119.950 0.234 0.000 2.443 193 F HA 0.439 4.966 4.527 0.000 0.000 0.369 193 F C -0.408 175.508 175.800 0.192 0.000 1.090 193 F CA -0.598 57.498 58.000 0.160 0.000 1.129 193 F CB 0.481 39.523 39.000 0.071 0.000 1.367 193 F HN 0.121 nan 8.300 nan 0.000 0.465 194 L N 2.590 123.976 121.223 0.272 0.000 2.416 194 L HA 0.409 4.749 4.340 -0.000 0.000 0.262 194 L C 0.637 177.572 176.870 0.108 0.000 1.093 194 L CA -0.950 54.007 54.840 0.194 0.000 0.801 194 L CB 0.505 42.634 42.059 0.118 0.000 1.191 194 L HN 0.536 nan 8.230 nan 0.000 0.459 195 N N -0.010 118.704 118.700 0.024 0.000 2.735 195 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 195 N C -0.693 174.828 175.510 0.019 0.000 1.083 195 N CA 0.752 53.798 53.050 -0.007 0.000 0.703 195 N CB -0.985 37.505 38.487 0.005 0.000 1.005 195 N HN 0.539 nan 8.380 nan 0.000 0.550 196 S N 0.174 115.892 115.700 0.031 0.000 2.532 196 S HA 0.388 4.857 4.470 -0.000 0.000 0.299 196 S C -0.301 174.306 174.600 0.011 0.000 1.105 196 S CA -0.697 57.533 58.200 0.049 0.000 1.018 196 S CB 2.855 66.128 63.200 0.121 0.000 1.021 196 S HN 0.253 nan 8.310 nan 0.000 0.483 197 E N 2.667 122.866 120.200 -0.002 0.000 2.210 197 E HA 0.401 4.751 4.350 -0.000 0.000 0.266 197 E C -1.278 175.314 176.600 -0.013 0.000 0.883 197 E CA -0.802 55.590 56.400 -0.013 0.000 0.761 197 E CB 0.847 30.538 29.700 -0.015 0.000 1.156 197 E HN 0.353 nan 8.360 nan 0.000 0.412 198 L N 5.355 126.568 121.223 -0.015 0.000 2.462 198 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 198 L C 0.799 177.667 176.870 -0.004 0.000 1.166 198 L CA 0.771 55.601 54.840 -0.017 0.000 0.880 198 L CB 0.548 42.598 42.059 -0.015 0.000 1.142 198 L HN 0.743 nan 8.230 nan 0.000 0.473 199 L N 2.504 123.729 121.223 0.003 0.000 2.286 199 L HA 0.268 4.608 4.340 -0.000 0.000 0.203 199 L C 0.222 177.107 176.870 0.026 0.000 1.068 199 L CA 0.171 55.020 54.840 0.015 0.000 0.811 199 L CB -0.026 42.046 42.059 0.021 0.000 0.989 199 L HN 0.718 nan 8.230 nan 0.000 0.467 200 E N -0.584 119.637 120.200 0.035 0.000 2.401 200 E HA 0.696 5.046 4.350 -0.000 0.000 0.280 200 E C -1.429 175.204 176.600 0.056 0.000 1.039 200 E CA -0.924 55.507 56.400 0.052 0.000 0.814 200 E CB 1.859 31.597 29.700 0.063 0.000 1.275 200 E HN -0.035 nan 8.360 nan 0.000 0.448 201 A N 1.598 124.463 122.820 0.076 0.000 2.355 201 A HA 0.798 5.118 4.320 -0.000 0.000 0.324 201 A C -0.836 176.786 177.584 0.065 0.000 1.117 201 A CA -0.506 51.571 52.037 0.067 0.000 0.785 201 A CB 0.895 19.954 19.000 0.098 0.000 1.254 201 A HN 0.768 nan 8.150 nan 0.000 0.453 202 N N -0.556 118.083 118.700 -0.101 0.000 3.229 202 N HA 0.268 5.008 4.740 -0.000 0.000 0.315 202 N C 0.433 175.465 175.510 -0.797 0.000 1.520 202 N CA 0.035 52.831 53.050 -0.425 0.000 0.769 202 N CB 0.491 38.892 38.487 -0.143 0.000 1.766 202 N HN 0.264 nan 8.380 nan 0.000 0.618 203 E N -0.839 118.836 120.200 -0.875 0.000 2.051 203 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 203 E C 1.088 177.546 176.600 -0.238 0.000 0.991 203 E CA 1.891 57.930 56.400 -0.602 0.000 0.799 203 E CB -0.442 29.081 29.700 -0.294 0.000 0.748 203 E HN 0.707 nan 8.360 nan 0.000 0.449 204 E N -0.726 119.408 120.200 -0.110 0.000 2.479 204 E HA 0.252 4.602 4.350 -0.000 0.000 0.193 204 E C 0.919 177.542 176.600 0.039 0.000 1.049 204 E CA 0.741 57.148 56.400 0.011 0.000 0.870 204 E CB 0.918 30.655 29.700 0.061 0.000 0.944 204 E HN 0.326 nan 8.360 nan 0.000 0.492 205 G N 0.269 109.049 108.800 -0.033 0.000 2.336 205 G HA2 0.338 4.298 3.960 -0.000 0.000 0.286 205 G HA3 0.338 4.298 3.960 -0.000 0.000 0.286 205 G C -1.448 173.210 174.900 -0.404 0.000 1.269 205 G CA -0.270 44.617 45.100 -0.356 0.000 0.873 205 G HN 0.461 nan 8.290 nan 0.000 0.494 206 V N -2.037 117.443 119.914 -0.723 0.000 2.709 206 V HA 0.871 4.990 4.120 -0.000 0.000 0.308 206 V C -0.788 175.041 176.094 -0.442 0.000 1.062 206 V CA -1.081 60.975 62.300 -0.406 0.000 0.901 206 V CB 1.537 33.202 31.823 -0.264 0.000 1.003 206 V HN 1.171 nan 8.190 nan 0.000 0.425 207 L N 5.034 126.230 121.223 -0.046 0.000 2.275 207 L HA 0.833 5.173 4.340 -0.000 0.000 0.288 207 L C 0.632 177.492 176.870 -0.016 0.000 1.046 207 L CA 0.823 55.711 54.840 0.079 0.000 0.805 207 L CB 1.595 43.772 42.059 0.196 0.000 1.193 207 L HN 1.188 nan 8.230 nan 0.000 0.426 208 T N 0.293 114.825 114.554 -0.037 0.000 2.919 208 T HA 0.323 4.673 4.350 -0.000 0.000 0.282 208 T C 1.144 175.845 174.700 0.002 0.000 1.020 208 T CA -0.225 61.856 62.100 -0.032 0.000 0.994 208 T CB 0.713 69.543 68.868 -0.062 0.000 1.180 208 T HN 0.647 nan 8.240 nan 0.000 0.566 209 N N 1.110 119.814 118.700 0.006 0.000 2.149 209 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 209 N C 1.565 177.089 175.510 0.025 0.000 1.019 209 N CA 1.781 54.840 53.050 0.015 0.000 0.857 209 N CB -0.593 37.902 38.487 0.013 0.000 0.997 209 N HN 0.707 nan 8.380 nan 0.000 0.426 210 S N -1.769 113.950 115.700 0.031 0.000 2.554 210 S HA 0.571 5.041 4.470 -0.000 0.000 0.226 210 S C 0.761 175.391 174.600 0.050 0.000 0.980 210 S CA 0.009 58.239 58.200 0.049 0.000 0.939 210 S CB 0.564 63.809 63.200 0.075 0.000 0.832 210 S HN 0.759 nan 8.310 nan 0.000 0.486 211 G N 0.745 109.563 108.800 0.030 0.000 2.356 211 G HA2 0.307 4.267 3.960 -0.000 0.000 0.266 211 G HA3 0.307 4.267 3.960 -0.000 0.000 0.266 211 G C -1.957 172.973 174.900 0.051 0.000 1.312 211 G CA -0.929 44.201 45.100 0.049 0.000 0.922 211 G HN 0.317 nan 8.290 nan 0.000 0.480 212 F N 0.625 120.516 119.950 -0.098 0.000 2.449 212 F HA 0.779 5.306 4.527 -0.000 0.000 0.342 212 F C -0.418 175.279 175.800 -0.171 0.000 1.127 212 F CA -0.924 57.004 58.000 -0.121 0.000 0.975 212 F CB 1.303 40.254 39.000 -0.082 0.000 1.146 212 F HN 0.312 nan 8.300 nan 0.000 0.444 213 I N 5.211 125.284 120.570 -0.828 0.000 2.321 213 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 213 I C -0.135 175.547 176.117 -0.725 0.000 0.998 213 I CA -0.372 60.511 61.300 -0.694 0.000 1.227 213 I CB 1.506 39.034 38.000 -0.786 0.000 1.368 213 I HN 0.548 nan 8.210 nan 0.000 0.466 214 E N 5.202 125.185 120.200 -0.362 0.000 2.316 214 E HA 0.605 4.955 4.350 -0.000 0.000 0.275 214 E C -0.275 176.233 176.600 -0.154 0.000 1.029 214 E CA -0.392 55.891 56.400 -0.194 0.000 0.871 214 E CB 0.790 30.481 29.700 -0.013 0.000 1.022 214 E HN 0.854 nan 8.360 nan 0.000 0.418 215 G N 3.553 112.276 108.800 -0.129 0.000 2.219 215 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.304 215 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.304 215 G C -0.146 174.710 174.900 -0.073 0.000 1.712 215 G CA -0.346 44.705 45.100 -0.082 0.000 0.905 215 G HN 0.583 nan 8.290 nan 0.000 0.706 216 K N 0.106 120.485 120.400 -0.036 0.000 2.365 216 K HA 0.284 4.604 4.320 -0.000 0.000 0.197 216 K C 0.418 177.009 176.600 -0.015 0.000 1.042 216 K CA 0.405 56.676 56.287 -0.028 0.000 0.987 216 K CB 0.609 33.104 32.500 -0.008 0.000 0.779 216 K HN 0.232 nan 8.250 nan 0.000 0.484 217 V N 2.527 122.426 119.914 -0.026 0.000 2.347 217 V HA 0.257 4.377 4.120 -0.000 0.000 0.280 217 V C -0.850 175.219 176.094 -0.042 0.000 1.021 217 V CA -0.787 61.495 62.300 -0.029 0.000 0.847 217 V CB 1.040 32.833 31.823 -0.051 0.000 0.990 217 V HN 0.166 nan 8.190 nan 0.000 0.444 218 K N 5.443 125.828 120.400 -0.025 0.000 2.376 218 K HA 0.748 5.068 4.320 -0.000 0.000 0.257 218 K C -1.153 175.432 176.600 -0.024 0.000 0.939 218 K CA -0.242 56.026 56.287 -0.032 0.000 0.809 218 K CB 2.234 34.722 32.500 -0.019 0.000 1.121 218 K HN 0.535 nan 8.250 nan 0.000 0.425 219 I N 1.928 122.476 120.570 -0.037 0.000 2.418 219 I HA 0.270 4.439 4.170 -0.000 0.000 0.287 219 I C -0.713 175.388 176.117 -0.027 0.000 1.008 219 I CA -0.825 60.455 61.300 -0.033 0.000 1.104 219 I CB 1.710 39.682 38.000 -0.048 0.000 1.264 219 I HN 0.595 nan 8.210 nan 0.000 0.438 220 C N 6.092 125.382 119.300 -0.017 0.000 2.347 220 C HA 0.828 5.288 4.460 -0.000 0.000 0.353 220 C C 0.593 175.572 174.990 -0.019 0.000 1.273 220 C CA -0.170 58.841 59.018 -0.012 0.000 1.861 220 C CB -0.344 27.394 27.740 -0.003 0.000 2.420 220 C HN 0.866 nan 8.230 nan 0.000 0.542 221 A N 6.365 129.171 122.820 -0.024 0.000 3.082 221 A HA 0.481 4.801 4.320 -0.000 0.000 0.328 221 A C 0.121 177.680 177.584 -0.042 0.000 1.089 221 A CA -0.392 51.617 52.037 -0.047 0.000 0.802 221 A CB -0.275 18.679 19.000 -0.077 0.000 1.138 221 A HN 1.077 nan 8.150 nan 0.000 0.474 222 I N -1.847 118.707 120.570 -0.027 0.000 4.081 222 I HA 0.653 4.823 4.170 -0.000 0.000 0.333 222 I C 0.605 176.710 176.117 -0.021 0.000 1.413 222 I CA 0.017 61.311 61.300 -0.010 0.000 1.110 222 I CB 0.480 38.483 38.000 0.004 0.000 1.082 222 I HN 0.669 nan 8.210 nan 0.000 0.402 223 G N 2.311 111.085 108.800 -0.042 0.000 2.353 223 G HA2 0.193 4.153 3.960 -0.000 0.000 0.424 223 G HA3 0.193 4.153 3.960 -0.000 0.000 0.424 223 G C -1.252 173.638 174.900 -0.016 0.000 1.320 223 G CA -0.431 44.648 45.100 -0.036 0.000 0.995 223 G HN 0.485 nan 8.290 nan 0.000 0.580 224 I N -2.694 117.879 120.570 0.005 0.000 2.846 224 I HA 0.896 5.066 4.170 -0.000 0.000 0.307 224 I C -0.562 175.576 176.117 0.036 0.000 1.053 224 I CA -1.545 59.771 61.300 0.027 0.000 1.050 224 I CB 2.342 40.371 38.000 0.047 0.000 1.239 224 I HN 0.454 nan 8.210 nan 0.000 0.439 225 V N 3.576 123.515 119.914 0.042 0.000 2.409 225 V HA 0.402 4.522 4.120 -0.000 0.000 0.290 225 V C -2.383 173.742 176.094 0.052 0.000 1.017 225 V CA -1.630 60.695 62.300 0.042 0.000 0.841 225 V CB 1.301 33.145 31.823 0.034 0.000 1.003 225 V HN 0.662 nan 8.190 nan 0.000 0.426 226 P HA 0.079 nan 4.420 nan 0.000 0.265 226 P C -0.455 176.879 177.300 0.058 0.000 1.193 226 P CA 0.037 63.177 63.100 0.066 0.000 0.765 226 P CB 0.361 32.104 31.700 0.071 0.000 0.823 227 N N 2.479 121.214 118.700 0.060 0.000 2.439 227 N HA 0.091 4.831 4.740 -0.000 0.000 0.243 227 N C 0.683 176.223 175.510 0.050 0.000 1.088 227 N CA -0.027 53.055 53.050 0.052 0.000 0.940 227 N CB 0.558 39.077 38.487 0.054 0.000 1.180 227 N HN 0.206 nan 8.380 nan 0.000 0.505 228 V N -1.467 118.474 119.914 0.045 0.000 3.432 228 V HA 0.235 4.355 4.120 -0.000 0.000 0.298 228 V C 0.849 176.965 176.094 0.037 0.000 1.464 228 V CA 0.036 62.363 62.300 0.044 0.000 1.046 228 V CB 0.431 32.282 31.823 0.047 0.000 0.887 228 V HN 0.098 nan 8.190 nan 0.000 0.441 229 D N 1.068 121.488 120.400 0.034 0.000 2.144 229 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 229 D C 1.907 178.222 176.300 0.026 0.000 0.978 229 D CA 1.694 55.711 54.000 0.029 0.000 0.833 229 D CB 0.068 40.884 40.800 0.028 0.000 0.961 229 D HN 0.501 nan 8.370 nan 0.000 0.470 230 L N 0.903 122.142 121.223 0.025 0.000 2.017 230 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 230 L C 2.089 178.968 176.870 0.016 0.000 1.073 230 L CA 1.937 56.790 54.840 0.021 0.000 0.745 230 L CB -0.810 41.261 42.059 0.020 0.000 0.894 230 L HN -0.026 nan 8.230 nan 0.000 0.432 231 A N -0.275 122.555 122.820 0.016 0.000 1.845 231 A HA -0.269 4.050 4.320 -0.000 0.000 0.215 231 A C 2.535 180.126 177.584 0.012 0.000 1.195 231 A CA 1.943 53.985 52.037 0.009 0.000 0.616 231 A CB -0.811 18.198 19.000 0.016 0.000 0.832 231 A HN 0.514 nan 8.150 nan 0.000 0.443 232 R N 0.247 120.762 120.500 0.025 0.000 2.112 232 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 232 R C 2.386 178.702 176.300 0.027 0.000 1.137 232 R CA 2.236 58.357 56.100 0.034 0.000 0.944 232 R CB -0.336 29.985 30.300 0.037 0.000 0.857 232 R HN 0.696 nan 8.270 nan 0.000 0.435 233 R N -0.608 119.905 120.500 0.023 0.000 2.307 233 R HA 0.081 4.421 4.340 -0.000 0.000 0.199 233 R C 0.783 177.094 176.300 0.017 0.000 1.000 233 R CA 1.276 57.389 56.100 0.021 0.000 1.023 233 R CB 0.202 30.514 30.300 0.020 0.000 0.908 233 R HN 0.044 nan 8.270 nan 0.000 0.473 234 S N 0.281 115.989 115.700 0.012 0.000 2.577 234 S HA 0.221 4.691 4.470 -0.000 0.000 0.219 234 S C 0.999 175.594 174.600 -0.008 0.000 0.962 234 S CA 0.236 58.441 58.200 0.008 0.000 0.921 234 S CB 1.034 64.239 63.200 0.009 0.000 0.789 234 S HN 0.705 nan 8.310 nan 0.000 0.497 235 G N 1.794 110.588 108.800 -0.010 0.000 2.136 235 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 235 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 235 G C -0.038 174.786 174.900 -0.127 0.000 0.989 235 G CA -0.274 44.806 45.100 -0.033 0.000 0.682 235 G HN 0.520 nan 8.290 nan 0.000 0.522 236 I N 1.012 121.519 120.570 -0.104 0.000 2.353 236 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 236 I C 0.735 176.804 176.117 -0.079 0.000 0.992 236 I CA -0.992 60.211 61.300 -0.161 0.000 1.268 236 I CB 0.808 38.761 38.000 -0.078 0.000 1.387 236 I HN 0.123 nan 8.210 nan 0.000 0.478 237 H N 3.492 122.564 119.070 0.004 0.000 2.683 237 H HA 0.328 4.884 4.556 -0.000 0.000 0.339 237 H C 0.154 175.487 175.328 0.009 0.000 1.081 237 H CA -0.312 55.739 56.048 0.004 0.000 1.432 237 H CB 0.882 30.643 29.762 -0.002 0.000 1.462 237 H HN 0.611 nan 8.280 nan 0.000 0.557 238 T N 0.366 115.008 114.554 0.146 0.000 2.906 238 T HA 0.640 4.990 4.350 -0.000 0.000 0.295 238 T C 0.528 175.262 174.700 0.056 0.000 1.075 238 T CA -0.500 61.650 62.100 0.084 0.000 1.005 238 T CB 2.254 71.161 68.868 0.065 0.000 1.136 238 T HN 0.639 nan 8.240 nan 0.000 0.498 239 G N 0.538 109.362 108.800 0.041 0.000 3.364 239 G HA2 0.308 4.268 3.960 -0.000 0.000 0.191 239 G HA3 0.308 4.268 3.960 -0.000 0.000 0.191 239 G C 0.803 175.720 174.900 0.028 0.000 1.352 239 G CA -0.167 44.946 45.100 0.022 0.000 0.758 239 G HN 0.838 nan 8.290 nan 0.000 0.730 240 R N 0.045 120.561 120.500 0.027 0.000 2.092 240 R HA 0.159 4.499 4.340 -0.000 0.000 0.231 240 R C 1.141 177.469 176.300 0.048 0.000 1.119 240 R CA 1.517 57.638 56.100 0.034 0.000 0.970 240 R CB -0.550 29.770 30.300 0.032 0.000 0.864 240 R HN 0.458 nan 8.270 nan 0.000 0.440 241 G N -0.294 108.539 108.800 0.055 0.000 3.013 241 G HA2 0.474 4.434 3.960 -0.000 0.000 0.278 241 G HA3 0.474 4.434 3.960 -0.000 0.000 0.278 241 G C -0.843 174.099 174.900 0.070 0.000 1.353 241 G CA -0.994 44.149 45.100 0.071 0.000 1.043 241 G HN 0.113 nan 8.290 nan 0.000 0.523 242 I N 0.822 121.439 120.570 0.079 0.000 2.598 242 I HA 0.065 4.234 4.170 -0.000 0.000 0.284 242 I C 0.054 176.222 176.117 0.085 0.000 1.140 242 I CA 0.070 61.416 61.300 0.076 0.000 1.420 242 I CB 0.615 38.659 38.000 0.074 0.000 1.387 242 I HN 0.055 nan 8.210 nan 0.000 0.553 243 L N 8.119 129.387 121.223 0.076 0.000 2.369 243 L HA 0.351 4.691 4.340 -0.000 0.000 0.279 243 L C 0.091 177.004 176.870 0.073 0.000 1.108 243 L CA -0.108 54.773 54.840 0.067 0.000 0.852 243 L CB -0.131 41.964 42.059 0.060 0.000 1.169 243 L HN 0.549 nan 8.230 nan 0.000 0.452 244 I N -0.864 119.760 120.570 0.090 0.000 2.797 244 I HA 0.601 4.771 4.170 -0.000 0.000 0.307 244 I C -0.349 175.835 176.117 0.110 0.000 1.033 244 I CA -1.039 60.321 61.300 0.101 0.000 1.071 244 I CB 1.772 39.868 38.000 0.161 0.000 1.255 244 I HN 0.440 nan 8.210 nan 0.000 0.445 245 D N 1.775 122.215 120.400 0.067 0.000 2.511 245 D HA 0.095 4.735 4.640 -0.000 0.000 0.276 245 D C 0.457 176.661 176.300 -0.160 0.000 1.220 245 D CA -0.215 53.832 54.000 0.077 0.000 1.077 245 D CB 0.229 41.055 40.800 0.044 0.000 1.126 245 D HN 0.741 nan 8.370 nan 0.000 0.583 246 D N -1.687 118.563 120.400 -0.250 0.000 2.371 246 D HA -0.108 4.532 4.640 -0.000 0.000 0.221 246 D C 0.219 176.365 176.300 -0.258 0.000 0.986 246 D CA 0.365 54.026 54.000 -0.565 0.000 0.899 246 D CB -0.596 39.985 40.800 -0.364 0.000 0.902 246 D HN 0.192 nan 8.370 nan 0.000 0.530 247 N N -0.640 117.994 118.700 -0.109 0.000 2.235 247 N HA 0.147 4.887 4.740 -0.000 0.000 0.209 247 N C -0.421 175.277 175.510 0.314 0.000 1.122 247 N CA -0.259 52.843 53.050 0.087 0.000 0.845 247 N CB -0.259 38.329 38.487 0.168 0.000 1.004 247 N HN 0.051 nan 8.380 nan 0.000 0.499 248 F N -1.092 118.994 119.950 0.227 0.000 2.884 248 F HA -0.288 4.239 4.527 -0.000 0.000 0.294 248 F C 0.285 176.227 175.800 0.236 0.000 0.723 248 F CA 0.242 58.394 58.000 0.252 0.000 1.294 248 F CB -1.780 37.359 39.000 0.231 0.000 1.551 248 F HN 0.000 nan 8.300 nan 0.000 0.363 249 R N 1.056 121.661 120.500 0.175 0.000 2.340 249 R HA 0.448 4.788 4.340 -0.000 0.000 0.300 249 R C 1.039 177.295 176.300 -0.073 0.000 1.069 249 R CA 0.391 56.394 56.100 -0.161 0.000 0.984 249 R CB 0.923 31.081 30.300 -0.237 0.000 1.003 249 R HN 0.298 nan 8.270 nan 0.000 0.459 250 T N -1.160 113.327 114.554 -0.111 0.000 2.715 250 T HA -0.028 4.322 4.350 -0.000 0.000 0.320 250 T C 1.555 176.212 174.700 -0.072 0.000 1.046 250 T CA -0.100 61.969 62.100 -0.053 0.000 0.983 250 T CB 0.780 69.616 68.868 -0.053 0.000 1.183 250 T HN 0.580 nan 8.240 nan 0.000 0.522 251 S N -0.583 115.079 115.700 -0.062 0.000 2.515 251 S HA 0.234 4.704 4.470 -0.000 0.000 0.231 251 S C 0.906 175.433 174.600 -0.122 0.000 0.987 251 S CA -0.127 58.026 58.200 -0.079 0.000 0.936 251 S CB -0.735 62.371 63.200 -0.157 0.000 0.766 251 S HN 1.104 nan 8.310 nan 0.000 0.528 252 A N 1.620 124.364 122.820 -0.126 0.000 2.276 252 A HA 0.562 4.882 4.320 -0.000 0.000 0.316 252 A C 0.055 177.580 177.584 -0.098 0.000 1.229 252 A CA -0.851 51.125 52.037 -0.102 0.000 0.851 252 A CB 0.489 19.438 19.000 -0.085 0.000 1.165 252 A HN 0.454 nan 8.150 nan 0.000 0.513 253 K N 2.448 122.810 120.400 -0.064 0.000 2.530 253 K HA -0.007 4.313 4.320 -0.000 0.000 0.280 253 K C -0.525 176.062 176.600 -0.021 0.000 1.004 253 K CA 1.027 57.283 56.287 -0.052 0.000 1.071 253 K CB 0.025 32.515 32.500 -0.016 0.000 0.876 253 K HN 0.745 nan 8.250 nan 0.000 0.487 254 D N 0.710 121.081 120.400 -0.049 0.000 3.028 254 D HA -0.147 4.493 4.640 -0.000 0.000 0.207 254 D C -0.906 175.412 176.300 0.031 0.000 1.100 254 D CA 1.038 55.074 54.000 0.060 0.000 0.995 254 D CB -1.099 39.816 40.800 0.191 0.000 1.108 254 D HN 0.244 nan 8.370 nan 0.000 0.421 255 V N 1.217 121.051 119.914 -0.134 0.000 2.409 255 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 255 V C -0.073 175.893 176.094 -0.213 0.000 1.020 255 V CA -0.726 61.506 62.300 -0.114 0.000 0.848 255 V CB 1.375 33.135 31.823 -0.105 0.000 0.990 255 V HN -0.041 nan 8.190 nan 0.000 0.430 256 Y N 2.091 122.377 120.300 -0.023 0.000 2.602 256 Y HA 0.873 5.423 4.550 -0.000 0.000 0.330 256 Y C 0.387 176.305 175.900 0.029 0.000 1.114 256 Y CA -0.816 57.304 58.100 0.033 0.000 1.182 256 Y CB 2.078 40.557 38.460 0.033 0.000 1.305 256 Y HN 0.731 nan 8.280 nan 0.000 0.502 257 A N 1.758 124.733 122.820 0.259 0.000 2.520 257 A HA 0.829 5.149 4.320 -0.000 0.000 0.298 257 A C -1.317 176.397 177.584 0.218 0.000 1.051 257 A CA -0.611 51.532 52.037 0.176 0.000 0.690 257 A CB 0.982 20.067 19.000 0.143 0.000 1.281 257 A HN 0.748 nan 8.150 nan 0.000 0.402 258 I N -0.896 119.728 120.570 0.090 0.000 3.042 258 I HA 0.957 5.127 4.170 -0.000 0.000 0.310 258 I C 0.446 176.595 176.117 0.053 0.000 1.117 258 I CA -0.212 61.102 61.300 0.023 0.000 1.003 258 I CB 2.127 39.967 38.000 -0.268 0.000 1.228 258 I HN 2.007 nan 8.210 nan 0.000 0.443 259 G N 3.159 111.998 108.800 0.065 0.000 2.568 259 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.222 259 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.222 259 G C -0.049 174.927 174.900 0.127 0.000 1.321 259 G CA 0.464 45.609 45.100 0.075 0.000 0.893 259 G HN 0.807 nan 8.290 nan 0.000 0.569 260 D N -0.141 120.330 120.400 0.118 0.000 2.265 260 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 260 D C 2.520 178.892 176.300 0.119 0.000 0.977 260 D CA 2.120 56.197 54.000 0.128 0.000 0.871 260 D CB -0.491 40.381 40.800 0.121 0.000 0.925 260 D HN 0.930 nan 8.370 nan 0.000 0.485 261 C N -0.572 118.793 119.300 0.109 0.000 2.514 261 C HA 0.598 5.058 4.460 -0.000 0.000 0.271 261 C C 1.230 176.291 174.990 0.117 0.000 1.399 261 C CA -0.508 58.569 59.018 0.100 0.000 1.765 261 C CB -0.939 26.850 27.740 0.083 0.000 1.893 261 C HN 0.136 nan 8.230 nan 0.000 0.531 262 A N 1.105 124.017 122.820 0.153 0.000 2.292 262 A HA 0.626 4.946 4.320 -0.000 0.000 0.319 262 A C -0.341 177.366 177.584 0.205 0.000 1.206 262 A CA -0.133 52.019 52.037 0.191 0.000 0.835 262 A CB 0.294 19.454 19.000 0.267 0.000 1.164 262 A HN 0.642 nan 8.150 nan 0.000 0.505 263 E N 1.922 122.222 120.200 0.167 0.000 2.165 263 E HA 0.457 4.807 4.350 -0.000 0.000 0.266 263 E C -2.084 174.584 176.600 0.113 0.000 0.889 263 E CA -0.443 56.038 56.400 0.136 0.000 0.756 263 E CB 1.118 30.866 29.700 0.080 0.000 1.131 263 E HN 0.634 nan 8.360 nan 0.000 0.411 264 Y N 2.970 123.239 120.300 -0.052 0.000 2.350 264 Y HA 0.196 4.746 4.550 -0.000 0.000 0.338 264 Y C -0.283 175.490 175.900 -0.211 0.000 0.961 264 Y CA -0.832 57.106 58.100 -0.269 0.000 1.100 264 Y CB 1.566 39.541 38.460 -0.808 0.000 1.179 264 Y HN 0.626 nan 8.280 nan 0.000 0.454 265 S N 4.390 119.512 115.700 -0.962 0.000 3.410 265 S HA -0.190 4.280 4.470 -0.000 0.000 0.369 265 S C 1.209 175.651 174.600 -0.264 0.000 0.961 265 S CA 1.497 59.310 58.200 -0.645 0.000 1.248 265 S CB -1.745 60.964 63.200 -0.820 0.000 0.914 265 S HN 2.020 nan 8.310 nan 0.000 0.497 266 G N -0.604 108.100 108.800 -0.160 0.000 2.184 266 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 266 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 266 G C 0.053 174.957 174.900 0.007 0.000 0.975 266 G CA 0.437 45.501 45.100 -0.059 0.000 0.642 266 G HN 0.748 nan 8.290 nan 0.000 0.536 267 I N 0.746 121.339 120.570 0.038 0.000 2.377 267 I HA 0.604 4.774 4.170 -0.000 0.000 0.293 267 I C 0.118 176.350 176.117 0.191 0.000 0.987 267 I CA -0.940 60.440 61.300 0.134 0.000 1.185 267 I CB 1.665 39.792 38.000 0.212 0.000 1.341 267 I HN -0.020 nan 8.210 nan 0.000 0.455 268 I N 4.939 125.618 120.570 0.182 0.000 2.410 268 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 268 I C 1.028 177.273 176.117 0.215 0.000 1.009 268 I CA -0.144 61.280 61.300 0.207 0.000 1.111 268 I CB 2.050 40.144 38.000 0.157 0.000 1.262 268 I HN 0.766 nan 8.210 nan 0.000 0.443 269 A N 4.739 127.711 122.820 0.254 0.000 1.851 269 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 269 A C 1.845 179.558 177.584 0.216 0.000 1.195 269 A CA 1.570 53.747 52.037 0.233 0.000 0.622 269 A CB -0.851 18.300 19.000 0.252 0.000 0.831 269 A HN 1.331 nan 8.150 nan 0.000 0.444 270 G N -1.711 107.217 108.800 0.214 0.000 2.132 270 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.228 270 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.228 270 G C 0.354 175.429 174.900 0.293 0.000 1.000 270 G CA 1.198 46.444 45.100 0.244 0.000 0.693 270 G HN 1.741 nan 8.290 nan 0.000 0.515 271 T N -3.952 110.720 114.554 0.197 0.000 2.916 271 T HA 0.840 5.190 4.350 -0.000 0.000 0.292 271 T C 1.333 176.091 174.700 0.097 0.000 1.064 271 T CA 0.248 62.421 62.100 0.122 0.000 1.011 271 T CB 1.834 70.718 68.868 0.028 0.000 1.152 271 T HN 1.330 nan 8.240 nan 0.000 0.510 272 A N 0.716 123.578 122.820 0.071 0.000 1.930 272 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 272 A C 2.241 179.850 177.584 0.041 0.000 1.175 272 A CA 1.545 53.625 52.037 0.073 0.000 0.627 272 A CB -0.788 18.265 19.000 0.088 0.000 0.815 272 A HN 0.919 nan 8.150 nan 0.000 0.443 273 K N -0.203 120.203 120.400 0.011 0.000 2.026 273 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 273 K C 2.203 178.817 176.600 0.023 0.000 1.048 273 K CA 1.201 57.486 56.287 -0.003 0.000 0.929 273 K CB -0.322 32.150 32.500 -0.047 0.000 0.713 273 K HN 0.361 nan 8.250 nan 0.000 0.439 274 A N 1.179 124.029 122.820 0.051 0.000 1.877 274 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 274 A C 2.341 179.937 177.584 0.020 0.000 1.186 274 A CA 2.005 54.103 52.037 0.102 0.000 0.620 274 A CB -0.852 18.243 19.000 0.158 0.000 0.822 274 A HN 0.486 nan 8.150 nan 0.000 0.443 275 A N -0.534 122.299 122.820 0.022 0.000 1.908 275 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 275 A C 2.285 179.817 177.584 -0.087 0.000 1.181 275 A CA 1.998 54.022 52.037 -0.021 0.000 0.627 275 A CB -0.570 18.449 19.000 0.030 0.000 0.818 275 A HN 0.553 nan 8.150 nan 0.000 0.445 276 M N -1.298 118.270 119.600 -0.054 0.000 2.175 276 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 276 M C 2.080 178.311 176.300 -0.115 0.000 1.063 276 M CA 1.178 56.429 55.300 -0.082 0.000 1.119 276 M CB -0.320 32.255 32.600 -0.041 0.000 1.377 276 M HN 0.306 nan 8.290 nan 0.000 0.415 277 E N 0.659 120.810 120.200 -0.082 0.000 2.072 277 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 277 E C 1.938 178.385 176.600 -0.255 0.000 0.985 277 E CA 1.303 57.663 56.400 -0.067 0.000 0.801 277 E CB -0.247 29.520 29.700 0.111 0.000 0.750 277 E HN 0.590 nan 8.360 nan 0.000 0.452 278 Q N -0.021 119.493 119.800 -0.476 0.000 2.135 278 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 278 Q C 2.122 177.678 176.000 -0.740 0.000 0.981 278 Q CA 1.545 56.863 55.803 -0.809 0.000 0.856 278 Q CB -0.177 28.124 28.738 -0.729 0.000 0.902 278 Q HN 0.221 nan 8.270 nan 0.000 0.425 279 A N 1.201 123.747 122.820 -0.458 0.000 1.902 279 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 279 A C 1.992 179.395 177.584 -0.301 0.000 1.181 279 A CA 1.278 53.096 52.037 -0.365 0.000 0.623 279 A CB -0.361 18.490 19.000 -0.248 0.000 0.818 279 A HN 0.209 nan 8.150 nan 0.000 0.443 280 R N -0.758 119.600 120.500 -0.236 0.000 2.081 280 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 280 R C 2.058 178.272 176.300 -0.143 0.000 1.131 280 R CA 1.488 57.491 56.100 -0.161 0.000 0.960 280 R CB -0.548 29.689 30.300 -0.106 0.000 0.856 280 R HN 0.403 nan 8.270 nan 0.000 0.436 281 V N 1.378 121.196 119.914 -0.160 0.000 2.358 281 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 281 V C 2.196 178.235 176.094 -0.091 0.000 1.047 281 V CA 1.337 63.600 62.300 -0.061 0.000 1.035 281 V CB -0.441 31.421 31.823 0.065 0.000 0.658 281 V HN 0.227 nan 8.190 nan 0.000 0.452 282 L N 1.062 122.105 121.223 -0.300 0.000 2.083 282 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 282 L C 2.433 179.173 176.870 -0.218 0.000 1.083 282 L CA 2.317 56.980 54.840 -0.294 0.000 0.752 282 L CB -1.066 40.663 42.059 -0.549 0.000 0.899 282 L HN 0.225 nan 8.230 nan 0.000 0.433 283 A N -0.594 122.108 122.820 -0.196 0.000 1.883 283 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 283 A C 1.979 179.526 177.584 -0.061 0.000 1.186 283 A CA 1.902 53.867 52.037 -0.121 0.000 0.624 283 A CB -0.915 18.016 19.000 -0.115 0.000 0.822 283 A HN 0.536 nan 8.150 nan 0.000 0.444 284 D N 0.191 120.558 120.400 -0.056 0.000 2.106 284 D HA -0.183 4.457 4.640 -0.000 0.000 0.191 284 D C 1.843 178.141 176.300 -0.002 0.000 0.997 284 D CA 1.595 55.583 54.000 -0.020 0.000 0.834 284 D CB -0.528 40.266 40.800 -0.009 0.000 0.956 284 D HN 0.535 nan 8.370 nan 0.000 0.448 285 I N 0.593 121.162 120.570 -0.002 0.000 2.163 285 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 285 I C 2.458 178.568 176.117 -0.012 0.000 1.085 285 I CA 0.838 62.148 61.300 0.017 0.000 1.347 285 I CB -0.228 37.806 38.000 0.055 0.000 1.044 285 I HN -0.018 nan 8.210 nan 0.000 0.408 286 L N 0.234 121.409 121.223 -0.081 0.000 2.191 286 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 286 L C 1.828 178.743 176.870 0.075 0.000 1.103 286 L CA 1.239 56.020 54.840 -0.098 0.000 0.769 286 L CB -0.434 41.481 42.059 -0.240 0.000 0.908 286 L HN 0.195 nan 8.230 nan 0.000 0.438 287 K N 0.077 120.538 120.400 0.101 0.000 2.469 287 K HA 0.160 4.480 4.320 -0.000 0.000 0.201 287 K C 1.047 177.684 176.600 0.062 0.000 1.028 287 K CA 0.468 56.825 56.287 0.116 0.000 1.170 287 K CB 0.275 32.805 32.500 0.050 0.000 0.874 287 K HN 0.323 nan 8.250 nan 0.000 0.507 288 G N 2.190 111.024 108.800 0.056 0.000 2.160 288 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 288 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 288 G C -0.558 174.360 174.900 0.031 0.000 1.008 288 G CA 0.090 45.217 45.100 0.044 0.000 0.724 288 G HN 0.480 nan 8.290 nan 0.000 0.514 289 E N 1.080 121.296 120.200 0.026 0.000 2.103 289 E HA 0.384 4.734 4.350 -0.000 0.000 0.254 289 E C -2.551 174.066 176.600 0.029 0.000 0.940 289 E CA -2.106 54.306 56.400 0.020 0.000 0.771 289 E CB 1.261 30.967 29.700 0.009 0.000 1.153 289 E HN 0.193 nan 8.360 nan 0.000 0.428 290 P HA -0.003 nan 4.420 nan 0.000 0.264 290 P C -0.371 176.955 177.300 0.043 0.000 1.193 290 P CA -0.148 62.979 63.100 0.044 0.000 0.763 290 P CB 0.694 32.418 31.700 0.040 0.000 0.810 291 R N 1.319 121.856 120.500 0.060 0.000 2.668 291 R HA 0.842 5.182 4.340 -0.000 0.000 0.272 291 R C -0.265 176.085 176.300 0.083 0.000 1.019 291 R CA -0.796 55.341 56.100 0.063 0.000 0.894 291 R CB 1.722 32.060 30.300 0.064 0.000 1.228 291 R HN 0.521 nan 8.270 nan 0.000 0.460 292 R N 1.826 122.365 120.500 0.066 0.000 2.423 292 R HA 0.397 4.736 4.340 -0.000 0.000 0.293 292 R C -0.358 175.974 176.300 0.053 0.000 1.196 292 R CA -0.596 55.542 56.100 0.063 0.000 1.262 292 R CB 0.212 30.535 30.300 0.039 0.000 1.116 292 R HN 0.831 nan 8.270 nan 0.000 0.566 293 Y N 2.419 122.667 120.300 -0.087 0.000 2.895 293 Y HA -0.054 4.496 4.550 -0.000 0.000 0.334 293 Y C 0.607 176.367 175.900 -0.233 0.000 1.261 293 Y CA 0.351 58.323 58.100 -0.212 0.000 1.560 293 Y CB 0.691 38.928 38.460 -0.372 0.000 1.253 293 Y HN 0.687 nan 8.280 nan 0.000 0.582 294 N N 6.473 124.806 118.700 -0.611 0.000 2.402 294 N HA -0.015 4.725 4.740 -0.000 0.000 0.259 294 N C -0.014 175.018 175.510 -0.797 0.000 1.167 294 N CA 0.329 53.096 53.050 -0.471 0.000 0.949 294 N CB -0.245 38.088 38.487 -0.257 0.000 1.212 294 N HN 0.724 nan 8.380 nan 0.000 0.493 295 F N 2.504 122.234 119.950 -0.367 0.000 2.325 295 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 295 F C 2.349 178.159 175.800 0.016 0.000 1.090 295 F CA 1.295 59.239 58.000 -0.094 0.000 1.392 295 F CB -0.147 38.968 39.000 0.191 0.000 1.053 295 F HN 0.514 nan 8.300 nan 0.000 0.521 296 K N 0.769 121.278 120.400 0.182 0.000 1.991 296 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 296 K C 0.737 177.408 176.600 0.118 0.000 1.045 296 K CA 0.777 57.158 56.287 0.156 0.000 0.937 296 K CB -1.519 31.065 32.500 0.139 0.000 0.720 296 K HN 0.239 nan 8.250 nan 0.000 0.438 297 F N 2.649 122.566 119.950 -0.056 0.000 2.571 297 F HA 0.233 4.760 4.527 -0.000 0.000 0.384 297 F C 0.303 176.070 175.800 -0.054 0.000 1.058 297 F CA -0.496 57.465 58.000 -0.065 0.000 1.200 297 F CB 0.607 39.548 39.000 -0.097 0.000 1.077 297 F HN 0.117 nan 8.300 nan 0.000 0.558 298 R N 3.983 124.098 120.500 -0.643 0.000 2.637 298 R HA 0.451 4.791 4.340 -0.000 0.000 0.291 298 R C -1.131 174.649 176.300 -0.867 0.000 0.963 298 R CA -0.928 54.849 56.100 -0.538 0.000 0.901 298 R CB 1.716 31.885 30.300 -0.217 0.000 1.160 298 R HN 0.577 nan 8.270 nan 0.000 0.457 299 S N 0.603 115.986 115.700 -0.528 0.000 2.720 299 S HA 0.481 4.951 4.470 -0.000 0.000 0.278 299 S C -1.285 173.160 174.600 -0.259 0.000 1.172 299 S CA -0.375 57.597 58.200 -0.379 0.000 1.019 299 S CB 1.099 64.175 63.200 -0.206 0.000 1.049 299 S HN 0.633 nan 8.310 nan 0.000 0.483 300 T N 2.431 116.791 114.554 -0.323 0.000 2.889 300 T HA 0.619 4.969 4.350 -0.000 0.000 0.315 300 T C -1.730 172.571 174.700 -0.665 0.000 1.291 300 T CA -0.443 61.362 62.100 -0.490 0.000 1.028 300 T CB 1.590 70.115 68.868 -0.571 0.000 1.235 300 T HN 0.852 nan 8.240 nan 0.000 0.491 301 V N 5.167 124.670 119.914 -0.685 0.000 2.495 301 V HA 0.843 4.963 4.120 -0.000 0.000 0.298 301 V C -1.611 174.052 176.094 -0.719 0.000 1.031 301 V CA -0.608 61.355 62.300 -0.562 0.000 0.871 301 V CB 0.673 32.331 31.823 -0.275 0.000 0.988 301 V HN 0.805 nan 8.190 nan 0.000 0.432 302 F N 4.776 124.576 119.950 -0.251 0.000 2.507 302 F HA 0.730 5.257 4.527 -0.000 0.000 0.327 302 F C 0.049 175.496 175.800 -0.588 0.000 1.068 302 F CA -0.929 56.824 58.000 -0.412 0.000 0.965 302 F CB 1.939 40.653 39.000 -0.477 0.000 1.192 302 F HN 0.396 nan 8.300 nan 0.000 0.476 303 K N 2.170 122.379 120.400 -0.318 0.000 2.535 303 K HA 0.526 4.846 4.320 -0.000 0.000 0.253 303 K C -1.998 174.491 176.600 -0.185 0.000 0.953 303 K CA -0.176 55.960 56.287 -0.252 0.000 0.863 303 K CB 0.398 32.879 32.500 -0.032 0.000 1.111 303 K HN 0.534 nan 8.250 nan 0.000 0.431 304 F N 4.769 124.756 119.950 0.061 0.000 2.307 304 F HA 0.408 4.935 4.527 -0.000 0.000 0.369 304 F C 1.297 177.085 175.800 -0.020 0.000 1.076 304 F CA -0.310 57.695 58.000 0.009 0.000 1.149 304 F CB 1.180 40.184 39.000 0.006 0.000 1.410 304 F HN 0.907 nan 8.300 nan 0.000 0.481 305 G N 1.534 110.390 108.800 0.093 0.000 2.583 305 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.292 305 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.292 305 G C 0.945 175.837 174.900 -0.014 0.000 1.203 305 G CA 0.317 45.424 45.100 0.011 0.000 0.987 305 G HN 0.378 nan 8.290 nan 0.000 0.554 306 K N -0.381 120.012 120.400 -0.012 0.000 2.288 306 K HA 0.195 4.515 4.320 -0.000 0.000 0.201 306 K C 1.357 177.954 176.600 -0.005 0.000 1.048 306 K CA 1.126 57.401 56.287 -0.019 0.000 0.956 306 K CB -0.427 32.062 32.500 -0.017 0.000 0.746 306 K HN 0.942 nan 8.250 nan 0.000 0.461 307 L N 2.758 123.990 121.223 0.015 0.000 2.456 307 L HA 0.151 4.491 4.340 -0.000 0.000 0.277 307 L C 0.072 176.927 176.870 -0.026 0.000 1.124 307 L CA 0.383 55.232 54.840 0.015 0.000 0.880 307 L CB -0.122 41.975 42.059 0.064 0.000 1.192 307 L HN 0.180 nan 8.230 nan 0.000 0.463 308 Q N 5.605 125.399 119.800 -0.009 0.000 2.257 308 Q HA 0.467 4.806 4.340 -0.000 0.000 0.255 308 Q C -1.337 174.700 176.000 0.062 0.000 0.920 308 Q CA -0.520 55.261 55.803 -0.036 0.000 0.927 308 Q CB 1.488 30.214 28.738 -0.019 0.000 1.229 308 Q HN 0.817 nan 8.270 nan 0.000 0.433 309 I N 2.765 123.338 120.570 0.006 0.000 2.512 309 I HA 0.534 4.704 4.170 -0.000 0.000 0.287 309 I C -1.405 174.721 176.117 0.016 0.000 1.069 309 I CA -0.562 60.828 61.300 0.150 0.000 1.056 309 I CB 1.575 39.763 38.000 0.314 0.000 1.229 309 I HN 0.758 nan 8.210 nan 0.000 0.429 310 A N 8.466 131.280 122.820 -0.010 0.000 2.274 310 A HA 0.719 5.039 4.320 -0.000 0.000 0.309 310 A C -0.722 176.822 177.584 -0.067 0.000 1.226 310 A CA -0.410 51.573 52.037 -0.089 0.000 0.853 310 A CB 0.394 19.344 19.000 -0.084 0.000 1.146 310 A HN 0.689 nan 8.150 nan 0.000 0.518 311 I N 3.580 124.095 120.570 -0.091 0.000 2.382 311 I HA 0.384 4.553 4.170 -0.000 0.000 0.286 311 I C -0.856 175.173 176.117 -0.147 0.000 1.002 311 I CA -0.140 61.121 61.300 -0.065 0.000 1.135 311 I CB 1.367 39.395 38.000 0.047 0.000 1.288 311 I HN 0.491 nan 8.210 nan 0.000 0.448 312 I N 5.580 126.061 120.570 -0.149 0.000 2.447 312 I HA 0.605 4.775 4.170 -0.000 0.000 0.287 312 I C 0.805 176.807 176.117 -0.193 0.000 1.023 312 I CA -0.365 60.824 61.300 -0.186 0.000 1.083 312 I CB 1.602 39.577 38.000 -0.041 0.000 1.245 312 I HN 0.827 nan 8.210 nan 0.000 0.434 313 G N 5.749 114.316 108.800 -0.390 0.000 2.550 313 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.277 313 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.277 313 G C -0.129 174.672 174.900 -0.165 0.000 1.190 313 G CA -0.045 44.950 45.100 -0.175 0.000 0.971 313 G HN 0.714 nan 8.290 nan 0.000 0.559 314 N N 1.464 120.099 118.700 -0.107 0.000 2.437 314 N HA 0.468 5.208 4.740 -0.000 0.000 0.243 314 N C 1.255 176.518 175.510 -0.412 0.000 1.041 314 N CA 0.757 53.703 53.050 -0.174 0.000 0.940 314 N CB 0.858 39.302 38.487 -0.071 0.000 1.133 314 N HN 0.923 nan 8.380 nan 0.000 0.506 315 T N -0.919 113.282 114.554 -0.590 0.000 3.105 315 T HA 0.170 4.520 4.350 -0.000 0.000 0.253 315 T C 1.408 175.630 174.700 -0.796 0.000 1.047 315 T CA 0.223 61.563 62.100 -1.266 0.000 0.944 315 T CB -0.049 68.265 68.868 -0.924 0.000 1.016 315 T HN 0.377 nan 8.240 nan 0.000 0.544 316 K N 1.287 121.472 120.400 -0.359 0.000 2.487 316 K HA 0.560 4.880 4.320 -0.000 0.000 0.192 316 K C 1.255 177.841 176.600 -0.023 0.000 1.027 316 K CA 0.314 56.521 56.287 -0.134 0.000 1.054 316 K CB -0.708 31.747 32.500 -0.076 0.000 0.824 316 K HN 0.646 nan 8.250 nan 0.000 0.510 317 G N 0.163 108.975 108.800 0.020 0.000 2.535 317 G HA2 0.364 4.324 3.960 -0.000 0.000 0.282 317 G HA3 0.364 4.324 3.960 -0.000 0.000 0.282 317 G C -0.617 174.481 174.900 0.329 0.000 1.350 317 G CA -0.572 44.638 45.100 0.183 0.000 1.039 317 G HN 0.465 nan 8.290 nan 0.000 0.509 318 E N -0.330 120.014 120.200 0.241 0.000 2.229 318 E HA 0.423 4.773 4.350 -0.000 0.000 0.283 318 E C 0.228 176.840 176.600 0.019 0.000 1.030 318 E CA -0.240 56.250 56.400 0.151 0.000 0.836 318 E CB 1.427 31.180 29.700 0.087 0.000 1.068 318 E HN 0.450 nan 8.360 nan 0.000 0.401 319 G N 2.423 111.065 108.800 -0.264 0.000 2.461 319 G HA2 0.495 4.455 3.960 -0.000 0.000 0.329 319 G HA3 0.495 4.455 3.960 -0.000 0.000 0.329 319 G C -0.850 173.744 174.900 -0.510 0.000 1.170 319 G CA -0.446 44.103 45.100 -0.919 0.000 0.935 319 G HN 0.362 nan 8.290 nan 0.000 0.492 320 K N -0.029 120.038 120.400 -0.556 0.000 2.535 320 K HA 0.307 4.627 4.320 -0.000 0.000 0.251 320 K C -1.658 174.748 176.600 -0.322 0.000 0.942 320 K CA -0.853 55.280 56.287 -0.256 0.000 0.798 320 K CB 1.673 34.163 32.500 -0.016 0.000 1.267 320 K HN 0.487 nan 8.250 nan 0.000 0.434 321 W N 6.109 127.358 121.300 -0.085 0.000 2.356 321 W HA 0.235 4.895 4.660 -0.000 0.000 0.311 321 W C 1.138 177.642 176.519 -0.024 0.000 1.328 321 W CA -0.443 56.867 57.345 -0.059 0.000 1.251 321 W CB 0.413 29.855 29.460 -0.030 0.000 1.280 321 W HN 0.579 nan 8.180 nan 0.000 0.524 322 I N -1.410 119.259 120.570 0.165 0.000 4.139 322 I HA 0.387 4.557 4.170 -0.000 0.000 0.320 322 I C 0.192 176.382 176.117 0.121 0.000 1.290 322 I CA 0.217 61.590 61.300 0.122 0.000 1.253 322 I CB 0.234 38.287 38.000 0.088 0.000 1.122 322 I HN 0.238 nan 8.210 nan 0.000 0.421 323 E N 0.889 121.180 120.200 0.152 0.000 2.458 323 E HA 0.282 4.632 4.350 -0.000 0.000 0.278 323 E C -1.324 175.384 176.600 0.181 0.000 1.004 323 E CA -0.984 55.494 56.400 0.130 0.000 0.823 323 E CB 1.196 30.951 29.700 0.091 0.000 1.396 323 E HN -0.007 nan 8.360 nan 0.000 0.463 324 D N 1.770 122.242 120.400 0.120 0.000 2.525 324 D HA -0.021 4.619 4.640 -0.000 0.000 0.235 324 D C 0.193 176.607 176.300 0.191 0.000 1.137 324 D CA 0.748 54.816 54.000 0.113 0.000 0.868 324 D CB 0.195 41.036 40.800 0.068 0.000 1.180 324 D HN 0.436 nan 8.370 nan 0.000 0.465 325 N N -0.283 118.578 118.700 0.268 0.000 2.778 325 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 325 N C -0.260 175.435 175.510 0.308 0.000 1.069 325 N CA 1.418 54.696 53.050 0.380 0.000 0.831 325 N CB -1.234 37.420 38.487 0.278 0.000 1.142 325 N HN 0.541 nan 8.380 nan 0.000 0.573 326 T N -0.792 113.980 114.554 0.363 0.000 2.965 326 T HA 0.432 4.782 4.350 -0.000 0.000 0.306 326 T C -0.896 173.680 174.700 -0.206 0.000 0.991 326 T CA -0.726 61.389 62.100 0.025 0.000 1.001 326 T CB 1.165 70.045 68.868 0.019 0.000 0.984 326 T HN 0.209 nan 8.240 nan 0.000 0.446 327 K N 4.727 124.716 120.400 -0.684 0.000 2.293 327 K HA 0.678 4.998 4.320 -0.000 0.000 0.267 327 K C -0.219 175.985 176.600 -0.660 0.000 1.010 327 K CA -0.772 54.890 56.287 -1.042 0.000 0.875 327 K CB 1.103 32.638 32.500 -1.607 0.000 1.106 327 K HN 0.576 nan 8.250 nan 0.000 0.450 328 V N 1.049 120.574 119.914 -0.649 0.000 2.881 328 V HA 0.713 4.833 4.120 -0.000 0.000 0.316 328 V C -0.992 174.590 176.094 -0.852 0.000 1.070 328 V CA -0.795 61.184 62.300 -0.536 0.000 0.976 328 V CB 1.054 32.609 31.823 -0.448 0.000 1.038 328 V HN 0.613 nan 8.190 nan 0.000 0.446 329 F N 1.598 121.251 119.950 -0.496 0.000 2.551 329 F HA 0.802 5.329 4.527 -0.000 0.000 0.316 329 F C -0.483 175.044 175.800 -0.455 0.000 1.089 329 F CA -0.533 57.260 58.000 -0.345 0.000 0.915 329 F CB 1.940 40.831 39.000 -0.182 0.000 1.186 329 F HN 0.522 nan 8.300 nan 0.000 0.456 337 G N 1.147 109.965 108.800 0.029 0.000 2.660 337 G HA2 0.895 4.855 3.960 -0.000 0.000 0.290 337 G HA3 0.895 4.855 3.960 -0.000 0.000 0.290 337 G C -1.928 173.046 174.900 0.124 0.000 1.432 337 G CA -0.306 44.804 45.100 0.017 0.000 0.807 337 G HN 0.756 nan 8.290 nan 0.000 0.485 338 A N -0.848 122.013 122.820 0.069 0.000 2.589 338 A HA 0.768 5.088 4.320 -0.000 0.000 0.296 338 A C -1.575 176.014 177.584 0.007 0.000 1.062 338 A CA -0.488 51.593 52.037 0.074 0.000 0.686 338 A CB 1.781 20.767 19.000 -0.023 0.000 1.282 338 A HN 1.536 nan 8.150 nan 0.000 0.404 339 V N 1.353 121.247 119.914 -0.034 0.000 2.487 339 V HA 0.636 4.756 4.120 -0.000 0.000 0.298 339 V C -0.660 175.262 176.094 -0.287 0.000 1.028 339 V CA -0.530 61.678 62.300 -0.153 0.000 0.860 339 V CB 1.617 33.340 31.823 -0.167 0.000 0.991 339 V HN 0.775 nan 8.190 nan 0.000 0.427 340 V N 4.980 124.760 119.914 -0.223 0.000 2.483 340 V HA 0.514 4.634 4.120 -0.000 0.000 0.297 340 V C -0.888 175.171 176.094 -0.057 0.000 1.027 340 V CA -0.561 61.644 62.300 -0.159 0.000 0.855 340 V CB 1.637 33.429 31.823 -0.053 0.000 0.995 340 V HN 0.631 nan 8.190 nan 0.000 0.424 341 F N 4.070 124.091 119.950 0.119 0.000 2.411 341 F HA 0.471 4.998 4.527 -0.000 0.000 0.350 341 F C 1.247 177.086 175.800 0.065 0.000 1.114 341 F CA -1.198 56.864 58.000 0.103 0.000 1.135 341 F CB 0.469 39.556 39.000 0.144 0.000 1.120 341 F HN 0.615 nan 8.300 nan 0.000 0.495 342 N N 2.073 120.913 118.700 0.232 0.000 2.714 342 N HA -0.247 4.493 4.740 -0.000 0.000 0.252 342 N C -0.848 174.715 175.510 0.088 0.000 1.014 342 N CA 0.948 54.070 53.050 0.119 0.000 0.735 342 N CB -0.786 37.761 38.487 0.100 0.000 0.924 342 N HN 0.578 nan 8.380 nan 0.000 0.540 343 D N -0.146 120.297 120.400 0.071 0.000 2.411 343 D HA 0.285 4.925 4.640 -0.000 0.000 0.239 343 D C 1.119 177.431 176.300 0.020 0.000 1.307 343 D CA -0.482 53.545 54.000 0.045 0.000 0.930 343 D CB 0.082 40.916 40.800 0.057 0.000 1.395 343 D HN 0.055 nan 8.370 nan 0.000 0.536 344 I N 1.432 122.005 120.570 0.006 0.000 2.226 344 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 344 I C 2.549 178.662 176.117 -0.007 0.000 1.100 344 I CA 0.670 61.964 61.300 -0.010 0.000 1.374 344 I CB 0.044 38.034 38.000 -0.018 0.000 1.057 344 I HN 0.168 nan 8.210 nan 0.000 0.413 345 R N 0.564 121.064 120.500 -0.000 0.000 2.094 345 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 345 R C 2.557 178.859 176.300 0.003 0.000 1.137 345 R CA 1.736 57.837 56.100 0.001 0.000 0.943 345 R CB -0.572 29.731 30.300 0.005 0.000 0.850 345 R HN 0.133 nan 8.270 nan 0.000 0.433 346 K N 0.194 120.598 120.400 0.008 0.000 2.148 346 K HA -0.011 4.308 4.320 -0.000 0.000 0.204 346 K C 2.044 178.643 176.600 -0.001 0.000 1.050 346 K CA 1.013 57.305 56.287 0.008 0.000 0.942 346 K CB -0.319 32.191 32.500 0.018 0.000 0.724 346 K HN 0.437 nan 8.250 nan 0.000 0.446 347 A N 0.073 122.890 122.820 -0.006 0.000 1.873 347 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 347 A C 2.378 179.958 177.584 -0.007 0.000 1.186 347 A CA 2.286 54.314 52.037 -0.015 0.000 0.616 347 A CB -1.113 17.870 19.000 -0.028 0.000 0.823 347 A HN 0.531 nan 8.150 nan 0.000 0.442 348 T N 0.671 115.220 114.554 -0.007 0.000 2.684 348 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 348 T C 2.127 176.827 174.700 0.001 0.000 1.036 348 T CA 2.302 64.401 62.100 -0.003 0.000 1.148 348 T CB -0.401 68.463 68.868 -0.007 0.000 0.863 348 T HN 0.753 nan 8.240 nan 0.000 0.436 349 K N 1.547 121.947 120.400 -0.000 0.000 2.148 349 K HA 0.160 4.480 4.320 -0.000 0.000 0.204 349 K C 2.330 178.931 176.600 0.001 0.000 1.050 349 K CA 0.645 56.932 56.287 -0.000 0.000 0.942 349 K CB -1.414 31.087 32.500 0.001 0.000 0.724 349 K HN 0.484 nan 8.250 nan 0.000 0.446 350 L N 0.807 122.031 121.223 0.002 0.000 2.156 350 L HA 0.113 4.453 4.340 -0.000 0.000 0.208 350 L C 2.222 179.106 176.870 0.022 0.000 1.095 350 L CA 1.121 55.962 54.840 0.003 0.000 0.770 350 L CB -0.340 41.714 42.059 -0.008 0.000 0.914 350 L HN 0.531 nan 8.230 nan 0.000 0.439 351 E N 0.000 120.223 120.200 0.038 0.000 2.725 351 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 351 E CA 0.000 56.441 56.400 0.067 0.000 0.976 351 E CB 0.000 29.770 29.700 0.117 0.000 0.812 351 E HN 0.000 nan 8.360 nan 0.000 0.440