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 3b2q_1_A DATA FIRST_RESID 11 DATA SEQUENCE IAGPLIFVEK TEPVGYNEIV NIKMGDGTVR RGQVLDSSAD IVVVQVFEXX DATA SEQUENCE XXXXXXXXXI FTGETLKLPA SVDLLGRILS GSGEPRDGGP RIVPDQLLDI DATA SEQUENCE NGAAMNPYAR LPPKDFIQTG ISTIDGTNTL VRGQKLPIFS ASGLPHNEIA DATA SEQUENCE LQIARQASVP GSESAFAVVF AAMGITNEEA QYFMSDFEKT GALERAVVFL DATA SEQUENCE NLADDPAVER IVTPRMALTA AEYLAYEHGM HVLVILTDIT NYAEALRQMG DATA SEQUENCE AARNEVPGRR GYPGYMYTDL ATLYERAGIV KGAKGSVTQI PILSMPGDDI DATA SEQUENCE THPIPDLSGY ITEGQIVVAR ELHRKGIYPP INVLPSLSRL MNSGIGAGKT DATA SEQUENCE REDHKAVSDQ MYAGYAEGRD LRGLVAIVGK EALSERDTKF LEFADLFEDK DATA SEQUENCE FVRQGWNENR TIEDTLEIGW QILTHLPENQ LGRIDNKYIQ KYHPAHR 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.304 176.117 0.311 0.000 1.063 11 I CA 0.000 61.373 61.300 0.121 0.000 1.566 11 I CB 0.000 38.055 38.000 0.092 0.000 1.214 12 A N 1.227 124.211 122.820 0.274 0.000 2.566 12 A HA 0.575 4.879 4.320 -0.027 0.000 0.245 12 A C 0.808 178.444 177.584 0.086 0.000 1.056 12 A CA 1.405 53.560 52.037 0.197 0.000 0.757 12 A CB -0.012 19.075 19.000 0.145 0.000 0.979 12 A HN 0.702 nan 8.150 nan 0.000 0.508 13 G N 1.929 110.727 108.800 -0.003 0.000 3.253 13 G HA2 0.661 4.605 3.960 -0.027 0.000 0.175 13 G HA3 0.661 4.605 3.960 -0.027 0.000 0.175 13 G C -3.031 171.819 174.900 -0.084 0.000 1.098 13 G CA -0.813 44.270 45.100 -0.027 0.000 0.790 13 G HN 0.544 nan 8.290 nan 0.000 0.648 14 P HA 0.410 nan 4.420 nan 0.000 0.269 14 P C -0.870 176.291 177.300 -0.231 0.000 1.209 14 P CA -0.228 62.795 63.100 -0.129 0.000 0.776 14 P CB 0.735 32.376 31.700 -0.097 0.000 0.876 15 L N 3.569 124.623 121.223 -0.281 0.000 2.289 15 L HA 0.466 4.790 4.340 -0.027 0.000 0.285 15 L C 0.384 176.958 176.870 -0.494 0.000 1.049 15 L CA -0.040 54.524 54.840 -0.460 0.000 0.804 15 L CB 0.346 42.070 42.059 -0.558 0.000 1.195 15 L HN 0.331 nan 8.230 nan 0.000 0.428 16 I N -1.552 118.655 120.570 -0.605 0.000 3.108 16 I HA 0.657 4.811 4.170 -0.027 0.000 0.312 16 I C -1.310 174.302 176.117 -0.843 0.000 1.095 16 I CA -0.835 60.150 61.300 -0.525 0.000 1.000 16 I CB 2.313 40.163 38.000 -0.249 0.000 1.229 16 I HN 0.205 nan 8.210 nan 0.000 0.454 17 F N 3.037 122.934 119.950 -0.090 0.000 2.493 17 F HA 0.681 5.192 4.527 -0.027 0.000 0.329 17 F C -0.026 175.737 175.800 -0.062 0.000 1.126 17 F CA -0.903 57.051 58.000 -0.076 0.000 0.937 17 F CB 2.059 41.021 39.000 -0.062 0.000 1.146 17 F HN 0.430 nan 8.300 nan 0.000 0.442 18 V N 0.835 120.782 119.914 0.055 0.000 2.864 18 V HA 0.599 4.703 4.120 -0.027 0.000 0.314 18 V C -0.428 175.689 176.094 0.037 0.000 1.073 18 V CA -0.880 61.436 62.300 0.027 0.000 0.956 18 V CB 1.912 33.721 31.823 -0.024 0.000 1.023 18 V HN 0.780 nan 8.190 nan 0.000 0.435 19 E N 3.030 123.248 120.200 0.030 0.000 2.414 19 E HA 0.161 4.495 4.350 -0.027 0.000 0.263 19 E C -0.559 176.053 176.600 0.021 0.000 1.000 19 E CA -0.149 56.267 56.400 0.027 0.000 0.914 19 E CB 0.827 30.539 29.700 0.020 0.000 0.948 19 E HN 0.635 nan 8.360 nan 0.000 0.444 20 K N 1.960 122.373 120.400 0.022 0.000 2.227 20 K HA 0.097 4.400 4.320 -0.027 0.000 0.280 20 K C 0.348 176.960 176.600 0.020 0.000 1.041 20 K CA -0.078 56.221 56.287 0.020 0.000 0.905 20 K CB 0.665 33.177 32.500 0.021 0.000 1.068 20 K HN 0.654 nan 8.250 nan 0.000 0.470 21 T N 0.135 114.702 114.554 0.022 0.000 3.003 21 T HA 0.113 4.447 4.350 -0.027 0.000 0.261 21 T C -0.185 174.530 174.700 0.024 0.000 1.003 21 T CA -0.302 61.812 62.100 0.022 0.000 0.917 21 T CB -0.096 68.786 68.868 0.023 0.000 1.084 21 T HN 0.751 nan 8.240 nan 0.000 0.522 22 E N 0.104 120.320 120.200 0.027 0.000 2.409 22 E HA 0.502 4.836 4.350 -0.027 0.000 0.280 22 E C -3.415 173.203 176.600 0.029 0.000 1.079 22 E CA -2.315 54.102 56.400 0.029 0.000 0.840 22 E CB 0.006 29.729 29.700 0.038 0.000 1.309 22 E HN -0.105 nan 8.360 nan 0.000 0.447 23 P HA 0.123 nan 4.420 nan 0.000 0.266 23 P C -1.116 176.202 177.300 0.030 0.000 1.195 23 P CA -0.317 62.800 63.100 0.028 0.000 0.768 23 P CB 0.754 32.471 31.700 0.027 0.000 0.838 24 V N 2.447 122.375 119.914 0.025 0.000 2.925 24 V HA 0.785 4.889 4.120 -0.027 0.000 0.311 24 V C -0.016 176.093 176.094 0.024 0.000 1.104 24 V CA -0.509 61.801 62.300 0.016 0.000 0.954 24 V CB 2.247 34.069 31.823 -0.002 0.000 1.022 24 V HN 0.684 nan 8.190 nan 0.000 0.427 25 G N 2.545 111.357 108.800 0.021 0.000 2.437 25 G HA2 0.439 4.382 3.960 -0.027 0.000 0.319 25 G HA3 0.439 4.382 3.960 -0.027 0.000 0.319 25 G C -1.091 173.845 174.900 0.060 0.000 1.158 25 G CA -0.568 44.563 45.100 0.051 0.000 0.899 25 G HN 0.867 nan 8.290 nan 0.000 0.502 26 Y N 0.677 120.970 120.300 -0.012 0.000 2.717 26 Y HA -0.016 4.518 4.550 -0.027 0.000 0.330 26 Y C 1.419 177.312 175.900 -0.011 0.000 1.217 26 Y CA 1.600 59.692 58.100 -0.014 0.000 1.506 26 Y CB 0.024 38.481 38.460 -0.005 0.000 1.268 26 Y HN 0.906 nan 8.280 nan 0.000 0.561 27 N N 1.901 120.267 118.700 -0.557 0.000 2.878 27 N HA -0.302 4.422 4.740 -0.027 0.000 0.247 27 N C -0.478 174.940 175.510 -0.154 0.000 1.021 27 N CA 0.762 53.594 53.050 -0.364 0.000 0.873 27 N CB -0.760 37.596 38.487 -0.218 0.000 1.128 27 N HN 0.798 nan 8.380 nan 0.000 0.571 28 E N 1.376 121.496 120.200 -0.133 0.000 2.384 28 E HA 0.084 4.418 4.350 -0.027 0.000 0.266 28 E C 0.073 176.597 176.600 -0.127 0.000 1.012 28 E CA -0.247 56.090 56.400 -0.105 0.000 0.901 28 E CB 0.537 30.183 29.700 -0.091 0.000 0.967 28 E HN 0.075 nan 8.360 nan 0.000 0.435 29 I N 5.948 126.440 120.570 -0.129 0.000 2.416 29 I HA 0.104 4.258 4.170 -0.027 0.000 0.288 29 I C 0.375 176.344 176.117 -0.247 0.000 1.051 29 I CA -0.109 61.120 61.300 -0.118 0.000 1.375 29 I CB 0.240 38.184 38.000 -0.093 0.000 1.407 29 I HN 0.377 nan 8.210 nan 0.000 0.516 30 V N 4.475 124.275 119.914 -0.190 0.000 3.130 30 V HA 0.674 4.778 4.120 -0.027 0.000 0.310 30 V C -0.577 175.452 176.094 -0.109 0.000 1.158 30 V CA -0.994 61.182 62.300 -0.206 0.000 1.029 30 V CB 2.615 34.350 31.823 -0.147 0.000 1.057 30 V HN 0.632 nan 8.190 nan 0.000 0.436 31 N N 1.977 120.652 118.700 -0.042 0.000 2.372 31 N HA 0.674 5.397 4.740 -0.027 0.000 0.291 31 N C -1.231 174.283 175.510 0.008 0.000 1.024 31 N CA -0.360 52.697 53.050 0.011 0.000 0.873 31 N CB 1.778 40.313 38.487 0.080 0.000 1.206 31 N HN 0.653 nan 8.380 nan 0.000 0.486 32 I N 1.248 121.810 120.570 -0.014 0.000 2.436 32 I HA 0.235 4.388 4.170 -0.027 0.000 0.289 32 I C 0.398 176.510 176.117 -0.008 0.000 1.010 32 I CA -0.895 60.393 61.300 -0.019 0.000 1.098 32 I CB 1.509 39.477 38.000 -0.055 0.000 1.266 32 I HN 0.290 nan 8.210 nan 0.000 0.434 33 K N 7.079 127.480 120.400 0.002 0.000 2.310 33 K HA 0.358 4.662 4.320 -0.027 0.000 0.290 33 K C -0.141 176.458 176.600 -0.001 0.000 1.077 33 K CA -0.249 56.041 56.287 0.004 0.000 0.922 33 K CB 0.432 32.938 32.500 0.010 0.000 1.057 33 K HN 0.363 nan 8.250 nan 0.000 0.479 34 M N 2.578 122.175 119.600 -0.003 0.000 2.163 34 M HA 0.194 4.658 4.480 -0.027 0.000 0.305 34 M C 1.656 177.957 176.300 0.002 0.000 1.166 34 M CA 0.036 55.333 55.300 -0.004 0.000 1.132 34 M CB 0.253 32.849 32.600 -0.008 0.000 1.413 34 M HN 0.802 nan 8.290 nan 0.000 0.478 35 G N 0.774 109.577 108.800 0.004 0.000 2.442 35 G HA2 -0.225 3.719 3.960 -0.027 0.000 0.219 35 G HA3 -0.225 3.719 3.960 -0.027 0.000 0.219 35 G C 0.759 175.665 174.900 0.010 0.000 1.141 35 G CA 1.046 46.151 45.100 0.008 0.000 0.763 35 G HN 0.840 nan 8.290 nan 0.000 0.554 36 D N -0.299 120.107 120.400 0.010 0.000 2.363 36 D HA 0.193 4.817 4.640 -0.027 0.000 0.226 36 D C 1.730 178.035 176.300 0.010 0.000 1.020 36 D CA 0.922 54.929 54.000 0.012 0.000 0.892 36 D CB -0.491 40.316 40.800 0.012 0.000 0.900 36 D HN 0.562 nan 8.370 nan 0.000 0.531 37 G N 0.014 108.819 108.800 0.008 0.000 2.217 37 G HA2 -0.281 3.662 3.960 -0.027 0.000 0.246 37 G HA3 -0.281 3.662 3.960 -0.027 0.000 0.246 37 G C 0.580 175.484 174.900 0.007 0.000 0.990 37 G CA 0.502 45.606 45.100 0.008 0.000 0.627 37 G HN 0.780 nan 8.290 nan 0.000 0.522 38 T N -1.353 113.205 114.554 0.006 0.000 2.788 38 T HA 0.662 4.996 4.350 -0.027 0.000 0.287 38 T C 0.159 174.861 174.700 0.004 0.000 1.007 38 T CA -0.043 62.060 62.100 0.006 0.000 1.005 38 T CB 2.460 71.330 68.868 0.004 0.000 1.012 38 T HN 0.878 nan 8.240 nan 0.000 0.530 39 V N 1.740 121.658 119.914 0.006 0.000 2.555 39 V HA 0.614 4.718 4.120 -0.027 0.000 0.302 39 V C -0.012 176.084 176.094 0.003 0.000 1.038 39 V CA -1.084 61.220 62.300 0.006 0.000 0.887 39 V CB 1.707 33.539 31.823 0.016 0.000 0.991 39 V HN 0.805 nan 8.190 nan 0.000 0.434 40 R N 2.294 122.789 120.500 -0.009 0.000 2.778 40 R HA 0.649 4.973 4.340 -0.027 0.000 0.277 40 R C -0.707 175.584 176.300 -0.016 0.000 0.977 40 R CA -1.114 54.975 56.100 -0.018 0.000 0.950 40 R CB 2.216 32.486 30.300 -0.051 0.000 1.165 40 R HN 0.587 nan 8.270 nan 0.000 0.474 41 R N -0.322 120.184 120.500 0.012 0.000 2.407 41 R HA 0.649 4.973 4.340 -0.027 0.000 0.303 41 R C -0.380 175.909 176.300 -0.019 0.000 0.981 41 R CA -0.023 56.109 56.100 0.054 0.000 0.905 41 R CB 1.602 31.991 30.300 0.149 0.000 1.099 41 R HN 0.871 nan 8.270 nan 0.000 0.459 42 G N 1.677 110.398 108.800 -0.131 0.000 2.663 42 G HA2 0.388 4.331 3.960 -0.027 0.000 0.299 42 G HA3 0.388 4.331 3.960 -0.027 0.000 0.299 42 G C -1.844 172.797 174.900 -0.431 0.000 1.372 42 G CA -0.786 43.978 45.100 -0.560 0.000 0.781 42 G HN 0.564 nan 8.290 nan 0.000 0.491 43 Q N -0.637 118.803 119.800 -0.600 0.000 2.372 43 Q HA 0.702 5.026 4.340 -0.027 0.000 0.273 43 Q C -1.088 174.711 176.000 -0.335 0.000 1.078 43 Q CA -0.943 54.670 55.803 -0.316 0.000 0.806 43 Q CB 2.637 31.279 28.738 -0.159 0.000 1.332 43 Q HN 0.362 nan 8.270 nan 0.000 0.435 44 V N 3.996 123.746 119.914 -0.273 0.000 2.637 44 V HA 0.012 4.116 4.120 -0.027 0.000 0.296 44 V C 0.747 176.629 176.094 -0.353 0.000 1.046 44 V CA 0.257 62.401 62.300 -0.260 0.000 1.066 44 V CB 0.603 32.323 31.823 -0.171 0.000 0.968 44 V HN 0.862 nan 8.190 nan 0.000 0.483 45 L N 1.804 122.868 121.223 -0.265 0.000 2.526 45 L HA 0.446 4.770 4.340 -0.027 0.000 0.210 45 L C 0.479 177.378 176.870 0.049 0.000 1.048 45 L CA 0.505 55.228 54.840 -0.196 0.000 0.852 45 L CB 0.512 42.459 42.059 -0.186 0.000 1.128 45 L HN 0.679 nan 8.230 nan 0.000 0.482 46 D N -1.065 119.340 120.400 0.008 0.000 2.738 46 D HA 0.416 5.040 4.640 -0.027 0.000 0.308 46 D C -1.581 174.734 176.300 0.025 0.000 1.311 46 D CA 0.247 54.285 54.000 0.063 0.000 0.799 46 D CB 2.255 43.094 40.800 0.066 0.000 1.332 46 D HN 0.004 nan 8.370 nan 0.000 0.441 47 S N -0.850 114.873 115.700 0.039 0.000 2.597 47 S HA 0.653 5.107 4.470 -0.027 0.000 0.274 47 S C -0.738 173.882 174.600 0.034 0.000 1.132 47 S CA -0.300 57.920 58.200 0.033 0.000 0.835 47 S CB 1.009 64.223 63.200 0.023 0.000 1.092 47 S HN 0.634 nan 8.310 nan 0.000 0.457 48 S N 1.011 116.731 115.700 0.034 0.000 2.786 48 S HA 0.872 5.326 4.470 -0.027 0.000 0.302 48 S C 1.426 176.041 174.600 0.025 0.000 1.080 48 S CA -0.388 57.829 58.200 0.028 0.000 0.925 48 S CB 0.489 63.705 63.200 0.028 0.000 1.325 48 S HN 1.845 nan 8.310 nan 0.000 0.576 49 A N 0.163 122.996 122.820 0.021 0.000 1.968 49 A HA 0.092 4.396 4.320 -0.027 0.000 0.217 49 A C 1.138 178.734 177.584 0.020 0.000 1.169 49 A CA 1.476 53.524 52.037 0.019 0.000 0.638 49 A CB -0.753 18.257 19.000 0.016 0.000 0.812 49 A HN 0.740 nan 8.150 nan 0.000 0.446 50 D N -1.528 118.885 120.400 0.022 0.000 2.474 50 D HA 0.306 4.930 4.640 -0.027 0.000 0.213 50 D C -0.095 176.223 176.300 0.030 0.000 1.120 50 D CA 0.222 54.236 54.000 0.023 0.000 0.836 50 D CB 0.690 41.502 40.800 0.020 0.000 1.019 50 D HN 0.403 nan 8.370 nan 0.000 0.507 51 I N 0.764 121.356 120.570 0.037 0.000 2.619 51 I HA 0.330 4.484 4.170 -0.027 0.000 0.292 51 I C -0.929 175.223 176.117 0.059 0.000 1.100 51 I CA -1.242 60.093 61.300 0.058 0.000 1.043 51 I CB 3.240 41.286 38.000 0.075 0.000 1.239 51 I HN -0.332 nan 8.210 nan 0.000 0.420 52 V N 6.898 126.843 119.914 0.051 0.000 2.680 52 V HA 0.585 4.689 4.120 -0.027 0.000 0.309 52 V C -0.888 175.184 176.094 -0.037 0.000 1.052 52 V CA -0.426 61.878 62.300 0.008 0.000 0.908 52 V CB 2.280 34.090 31.823 -0.022 0.000 1.001 52 V HN 0.449 nan 8.190 nan 0.000 0.431 53 V N 7.024 126.883 119.914 -0.093 0.000 2.383 53 V HA 0.524 4.628 4.120 -0.027 0.000 0.275 53 V C -0.107 175.800 176.094 -0.310 0.000 1.036 53 V CA -0.231 61.912 62.300 -0.261 0.000 0.889 53 V CB 1.396 33.089 31.823 -0.217 0.000 0.985 53 V HN 0.729 nan 8.190 nan 0.000 0.459 54 V N 4.838 124.510 119.914 -0.404 0.000 2.680 54 V HA 0.453 4.557 4.120 -0.027 0.000 0.309 54 V C -0.287 175.532 176.094 -0.459 0.000 1.052 54 V CA -0.715 61.357 62.300 -0.381 0.000 0.908 54 V CB 1.941 33.579 31.823 -0.309 0.000 1.001 54 V HN 0.913 nan 8.190 nan 0.000 0.431 55 Q N 2.830 122.341 119.800 -0.482 0.000 2.372 55 Q HA 0.550 4.874 4.340 -0.027 0.000 0.259 55 Q C -0.948 174.668 176.000 -0.641 0.000 0.993 55 Q CA -0.404 55.098 55.803 -0.502 0.000 0.854 55 Q CB 1.700 30.177 28.738 -0.435 0.000 1.231 55 Q HN 0.647 nan 8.270 nan 0.000 0.462 56 V N 4.687 124.313 119.914 -0.480 0.000 2.963 56 V HA 0.153 4.257 4.120 -0.027 0.000 0.306 56 V C 0.027 175.872 176.094 -0.414 0.000 1.077 56 V CA 0.380 62.418 62.300 -0.435 0.000 1.124 56 V CB 0.131 31.819 31.823 -0.225 0.000 0.987 56 V HN 0.625 nan 8.190 nan 0.000 0.487 57 F N 0.387 120.293 119.950 -0.073 0.000 2.611 57 F HA 0.563 5.074 4.527 -0.027 0.000 0.374 57 F C 0.587 176.360 175.800 -0.043 0.000 1.110 57 F CA -0.957 57.010 58.000 -0.056 0.000 1.090 57 F CB 0.346 39.312 39.000 -0.057 0.000 1.388 57 F HN 0.736 nan 8.300 nan 0.000 0.501 71 F N 4.659 124.602 119.950 -0.011 0.000 2.068 71 F HA -0.294 4.217 4.527 -0.027 0.000 0.289 71 F C 0.944 176.737 175.800 -0.010 0.000 1.089 71 F CA 2.821 60.816 58.000 -0.008 0.000 1.263 71 F CB 0.178 39.175 39.000 -0.004 0.000 0.955 71 F HN 0.596 nan 8.300 nan 0.000 0.501 72 T N 0.472 115.222 114.554 0.326 0.000 3.068 72 T HA 0.531 4.865 4.350 -0.027 0.000 0.364 72 T C 0.040 174.796 174.700 0.094 0.000 1.161 72 T CA -0.041 62.172 62.100 0.189 0.000 1.155 72 T CB 0.789 69.759 68.868 0.169 0.000 1.060 72 T HN 0.420 nan 8.240 nan 0.000 0.513 73 G N 1.458 110.292 108.800 0.056 0.000 2.887 73 G HA2 0.794 4.738 3.960 -0.027 0.000 0.277 73 G HA3 0.794 4.738 3.960 -0.027 0.000 0.277 73 G C -1.059 173.851 174.900 0.016 0.000 1.346 73 G CA -0.738 44.381 45.100 0.031 0.000 1.058 73 G HN 0.507 nan 8.290 nan 0.000 0.535 74 E N -0.509 119.698 120.200 0.011 0.000 2.277 74 E HA 0.412 4.746 4.350 -0.027 0.000 0.266 74 E C -0.456 176.148 176.600 0.007 0.000 0.901 74 E CA -0.690 55.714 56.400 0.007 0.000 0.782 74 E CB 1.919 31.624 29.700 0.010 0.000 1.228 74 E HN 0.585 nan 8.360 nan 0.000 0.424 75 T N -0.464 114.094 114.554 0.006 0.000 2.926 75 T HA 0.183 4.517 4.350 -0.027 0.000 0.307 75 T C 0.270 174.989 174.700 0.031 0.000 1.059 75 T CA -0.789 61.321 62.100 0.017 0.000 1.122 75 T CB 0.474 69.351 68.868 0.016 0.000 0.972 75 T HN 0.252 nan 8.240 nan 0.000 0.545 76 L N 2.092 123.350 121.223 0.058 0.000 2.455 76 L HA 0.368 4.692 4.340 -0.027 0.000 0.272 76 L C 0.011 176.898 176.870 0.028 0.000 1.174 76 L CA 0.621 55.490 54.840 0.049 0.000 0.869 76 L CB -0.212 41.892 42.059 0.076 0.000 1.130 76 L HN 0.722 nan 8.230 nan 0.000 0.474 77 K N 4.459 124.864 120.400 0.007 0.000 2.400 77 K HA 0.551 4.855 4.320 -0.027 0.000 0.246 77 K C -1.564 175.024 176.600 -0.019 0.000 0.995 77 K CA -1.125 55.157 56.287 -0.007 0.000 0.840 77 K CB 2.146 34.641 32.500 -0.009 0.000 1.293 77 K HN 0.505 nan 8.250 nan 0.000 0.445 78 L N 3.396 124.598 121.223 -0.034 0.000 2.272 78 L HA 0.347 4.671 4.340 -0.027 0.000 0.289 78 L C -2.414 174.414 176.870 -0.069 0.000 1.032 78 L CA -1.740 53.078 54.840 -0.036 0.000 0.810 78 L CB 0.982 43.015 42.059 -0.043 0.000 1.205 78 L HN 0.367 nan 8.230 nan 0.000 0.422 79 P HA 0.117 nan 4.420 nan 0.000 0.256 79 P C -0.611 176.590 177.300 -0.166 0.000 1.688 79 P CA -0.197 62.850 63.100 -0.088 0.000 1.162 79 P CB 0.320 31.988 31.700 -0.053 0.000 1.870 80 A N 2.847 125.491 122.820 -0.293 0.000 2.524 80 A HA 0.411 4.715 4.320 -0.027 0.000 0.250 80 A C 0.557 177.783 177.584 -0.596 0.000 1.078 80 A CA 0.402 52.038 52.037 -0.669 0.000 0.761 80 A CB -0.326 18.038 19.000 -1.060 0.000 1.012 80 A HN 0.525 nan 8.150 nan 0.000 0.500 81 S N 1.608 117.055 115.700 -0.422 0.000 2.580 81 S HA 0.241 4.695 4.470 -0.027 0.000 0.281 81 S C 0.322 174.973 174.600 0.085 0.000 1.129 81 S CA -0.064 58.117 58.200 -0.032 0.000 0.862 81 S CB 0.529 63.703 63.200 -0.042 0.000 1.090 81 S HN 0.957 nan 8.310 nan 0.000 0.451 82 V N 2.845 122.791 119.914 0.053 0.000 2.913 82 V HA -0.042 4.062 4.120 -0.027 0.000 0.260 82 V C 1.529 177.589 176.094 -0.057 0.000 1.098 82 V CA 1.809 64.048 62.300 -0.102 0.000 1.121 82 V CB -0.542 31.146 31.823 -0.226 0.000 0.714 82 V HN 0.828 nan 8.190 nan 0.000 0.487 83 D N -0.021 120.360 120.400 -0.032 0.000 2.378 83 D HA -0.005 4.619 4.640 -0.027 0.000 0.227 83 D C 1.941 178.206 176.300 -0.058 0.000 1.012 83 D CA 0.543 54.519 54.000 -0.040 0.000 0.905 83 D CB 0.228 41.010 40.800 -0.031 0.000 0.895 83 D HN 0.390 nan 8.370 nan 0.000 0.532 84 L N 0.183 121.370 121.223 -0.059 0.000 2.217 84 L HA -0.014 4.310 4.340 -0.027 0.000 0.211 84 L C 1.078 177.884 176.870 -0.108 0.000 1.107 84 L CA 0.330 55.118 54.840 -0.087 0.000 0.783 84 L CB -0.056 41.969 42.059 -0.055 0.000 0.919 84 L HN -0.051 nan 8.230 nan 0.000 0.442 85 L N 0.230 121.405 121.223 -0.080 0.000 2.490 85 L HA 0.100 4.424 4.340 -0.027 0.000 0.274 85 L C 1.299 178.121 176.870 -0.080 0.000 1.201 85 L CA 0.683 55.474 54.840 -0.081 0.000 0.869 85 L CB 0.192 42.212 42.059 -0.065 0.000 1.123 85 L HN 0.374 nan 8.230 nan 0.000 0.484 86 G N 1.965 110.713 108.800 -0.087 0.000 2.176 86 G HA2 -0.194 3.750 3.960 -0.027 0.000 0.253 86 G HA3 -0.194 3.750 3.960 -0.027 0.000 0.253 86 G C 0.176 175.016 174.900 -0.101 0.000 0.979 86 G CA -0.457 44.600 45.100 -0.072 0.000 0.641 86 G HN 0.472 nan 8.290 nan 0.000 0.530 87 R N -0.253 120.157 120.500 -0.149 0.000 2.664 87 R HA 0.763 5.087 4.340 -0.027 0.000 0.286 87 R C -0.071 176.078 176.300 -0.253 0.000 0.967 87 R CA -0.994 55.001 56.100 -0.174 0.000 0.933 87 R CB 1.210 31.405 30.300 -0.174 0.000 1.146 87 R HN 0.270 nan 8.270 nan 0.000 0.468 88 I N 4.008 124.448 120.570 -0.217 0.000 2.382 88 I HA 0.375 4.529 4.170 -0.027 0.000 0.286 88 I C -0.177 175.814 176.117 -0.210 0.000 1.002 88 I CA -0.447 60.710 61.300 -0.239 0.000 1.135 88 I CB 1.134 39.040 38.000 -0.156 0.000 1.288 88 I HN 0.195 nan 8.210 nan 0.000 0.448 89 L N 4.269 125.319 121.223 -0.288 0.000 2.256 89 L HA 0.608 4.932 4.340 -0.027 0.000 0.261 89 L C 0.516 177.356 176.870 -0.049 0.000 1.022 89 L CA -0.742 53.984 54.840 -0.190 0.000 0.828 89 L CB 1.921 43.805 42.059 -0.291 0.000 1.374 89 L HN 0.612 nan 8.230 nan 0.000 0.436 90 S N -0.820 114.901 115.700 0.036 0.000 2.671 90 S HA 0.270 4.724 4.470 -0.027 0.000 0.272 90 S C 1.095 175.807 174.600 0.187 0.000 1.174 90 S CA -0.029 58.225 58.200 0.089 0.000 1.004 90 S CB 0.982 64.218 63.200 0.059 0.000 1.077 90 S HN 0.783 nan 8.310 nan 0.000 0.553 91 G N 0.223 109.104 108.800 0.135 0.000 2.470 91 G HA2 -0.086 3.858 3.960 -0.027 0.000 0.220 91 G HA3 -0.086 3.858 3.960 -0.027 0.000 0.220 91 G C 1.217 176.154 174.900 0.061 0.000 1.121 91 G CA 0.780 45.944 45.100 0.105 0.000 0.766 91 G HN 1.039 nan 8.290 nan 0.000 0.553 92 S N -1.200 114.542 115.700 0.070 0.000 2.557 92 S HA 0.430 4.883 4.470 -0.027 0.000 0.223 92 S C 1.627 176.277 174.600 0.084 0.000 0.969 92 S CA 0.780 59.002 58.200 0.036 0.000 0.927 92 S CB 0.280 63.490 63.200 0.017 0.000 0.806 92 S HN 1.397 nan 8.310 nan 0.000 0.489 93 G N 1.816 110.726 108.800 0.184 0.000 2.176 93 G HA2 -0.258 3.685 3.960 -0.027 0.000 0.253 93 G HA3 -0.258 3.685 3.960 -0.027 0.000 0.253 93 G C -0.249 174.684 174.900 0.056 0.000 0.979 93 G CA 0.087 45.297 45.100 0.183 0.000 0.641 93 G HN 0.828 nan 8.290 nan 0.000 0.530 94 E N 0.719 120.942 120.200 0.038 0.000 2.301 94 E HA 0.551 4.885 4.350 -0.027 0.000 0.275 94 E C -2.734 173.857 176.600 -0.014 0.000 1.030 94 E CA -2.421 53.983 56.400 0.007 0.000 0.852 94 E CB 1.243 30.950 29.700 0.012 0.000 1.060 94 E HN 0.126 nan 8.360 nan 0.000 0.401 95 P HA -0.068 nan 4.420 nan 0.000 0.264 95 P C -0.241 177.042 177.300 -0.028 0.000 1.179 95 P CA 0.220 63.296 63.100 -0.041 0.000 0.763 95 P CB 0.445 32.124 31.700 -0.035 0.000 0.806 96 R N 1.619 122.097 120.500 -0.036 0.000 2.521 96 R HA 0.039 4.362 4.340 -0.027 0.000 0.289 96 R C 0.267 176.556 176.300 -0.019 0.000 0.936 96 R CA 0.238 56.328 56.100 -0.018 0.000 1.089 96 R CB 0.391 30.684 30.300 -0.012 0.000 1.348 96 R HN 0.518 nan 8.270 nan 0.000 0.536 97 D N -0.786 119.594 120.400 -0.033 0.000 2.349 97 D HA 0.100 4.724 4.640 -0.027 0.000 0.214 97 D C 1.089 177.377 176.300 -0.020 0.000 1.063 97 D CA 0.606 54.590 54.000 -0.028 0.000 0.847 97 D CB 0.503 41.276 40.800 -0.045 0.000 0.933 97 D HN 0.148 nan 8.370 nan 0.000 0.513 98 G N -0.770 108.019 108.800 -0.018 0.000 2.136 98 G HA2 -0.131 3.813 3.960 -0.027 0.000 0.242 98 G HA3 -0.131 3.813 3.960 -0.027 0.000 0.242 98 G C 0.569 175.460 174.900 -0.016 0.000 0.989 98 G CA -0.000 45.092 45.100 -0.013 0.000 0.682 98 G HN 0.801 nan 8.290 nan 0.000 0.522 99 G N -0.234 108.552 108.800 -0.024 0.000 2.531 99 G HA2 0.804 4.748 3.960 -0.027 0.000 0.313 99 G HA3 0.804 4.748 3.960 -0.027 0.000 0.313 99 G C -1.635 173.250 174.900 -0.025 0.000 1.238 99 G CA -0.577 44.508 45.100 -0.025 0.000 0.994 99 G HN 0.301 nan 8.290 nan 0.000 0.493 100 P HA 0.259 nan 4.420 nan 0.000 0.276 100 P C -0.216 177.069 177.300 -0.026 0.000 1.244 100 P CA -0.508 62.580 63.100 -0.021 0.000 0.801 100 P CB 1.254 32.943 31.700 -0.018 0.000 1.006 101 R N 0.661 121.148 120.500 -0.022 0.000 2.756 101 R HA 0.161 4.485 4.340 -0.027 0.000 0.264 101 R C 0.567 176.849 176.300 -0.029 0.000 1.026 101 R CA -0.490 55.595 56.100 -0.024 0.000 1.121 101 R CB 0.022 30.312 30.300 -0.017 0.000 0.999 101 R HN 0.431 nan 8.270 nan 0.000 0.449 102 I N 2.502 123.051 120.570 -0.035 0.000 2.618 102 I HA -0.034 4.119 4.170 -0.027 0.000 0.284 102 I C 0.395 176.492 176.117 -0.033 0.000 1.146 102 I CA 0.256 61.532 61.300 -0.040 0.000 1.425 102 I CB 0.579 38.549 38.000 -0.050 0.000 1.383 102 I HN 0.268 nan 8.210 nan 0.000 0.562 103 V N 9.354 129.250 119.914 -0.030 0.000 2.353 103 V HA 0.168 4.272 4.120 -0.027 0.000 0.264 103 V C -1.691 174.385 176.094 -0.029 0.000 1.049 103 V CA -1.376 60.910 62.300 -0.023 0.000 0.896 103 V CB 0.651 32.465 31.823 -0.015 0.000 1.025 103 V HN 0.645 nan 8.190 nan 0.000 0.475 104 P HA 0.095 nan 4.420 nan 0.000 0.271 104 P C -0.019 177.261 177.300 -0.033 0.000 1.216 104 P CA 0.083 63.151 63.100 -0.053 0.000 0.776 104 P CB 1.491 33.158 31.700 -0.055 0.000 0.881 105 D N 1.619 121.995 120.400 -0.040 0.000 2.355 105 D HA 0.006 4.630 4.640 -0.027 0.000 0.206 105 D C 0.041 176.346 176.300 0.008 0.000 1.010 105 D CA 0.858 54.870 54.000 0.019 0.000 0.875 105 D CB 0.576 41.439 40.800 0.106 0.000 0.966 105 D HN 0.395 nan 8.370 nan 0.000 0.512 106 Q N -0.292 119.472 119.800 -0.059 0.000 2.438 106 Q HA 0.347 4.671 4.340 -0.027 0.000 0.272 106 Q C -1.557 174.388 176.000 -0.091 0.000 0.994 106 Q CA -0.567 55.206 55.803 -0.049 0.000 0.887 106 Q CB 2.198 30.929 28.738 -0.011 0.000 1.432 106 Q HN 0.068 nan 8.270 nan 0.000 0.392 107 L N 3.546 124.740 121.223 -0.049 0.000 2.262 107 L HA 0.529 4.853 4.340 -0.027 0.000 0.288 107 L C -0.889 175.962 176.870 -0.032 0.000 1.035 107 L CA -0.415 54.397 54.840 -0.046 0.000 0.820 107 L CB 0.576 42.620 42.059 -0.024 0.000 1.204 107 L HN 0.362 nan 8.230 nan 0.000 0.424 108 L N 2.528 123.725 121.223 -0.044 0.000 2.329 108 L HA 0.439 4.763 4.340 -0.027 0.000 0.279 108 L C -0.309 176.557 176.870 -0.008 0.000 1.014 108 L CA -0.976 53.853 54.840 -0.017 0.000 0.814 108 L CB 1.880 43.929 42.059 -0.016 0.000 1.257 108 L HN 0.448 nan 8.230 nan 0.000 0.424 109 D N 1.606 122.010 120.400 0.007 0.000 2.400 109 D HA 0.103 4.726 4.640 -0.027 0.000 0.238 109 D C 0.977 177.285 176.300 0.014 0.000 1.157 109 D CA 0.228 54.238 54.000 0.017 0.000 0.889 109 D CB 1.177 41.991 40.800 0.022 0.000 1.199 109 D HN 0.524 nan 8.370 nan 0.000 0.436 110 I N -0.874 119.709 120.570 0.023 0.000 4.018 110 I HA 0.117 4.271 4.170 -0.027 0.000 0.337 110 I C 1.173 177.300 176.117 0.017 0.000 1.327 110 I CA -0.299 60.994 61.300 -0.012 0.000 1.100 110 I CB -0.029 37.919 38.000 -0.086 0.000 1.025 110 I HN 0.133 nan 8.210 nan 0.000 0.396 111 N N 2.559 121.313 118.700 0.090 0.000 2.550 111 N HA -0.019 4.705 4.740 -0.027 0.000 0.186 111 N C 1.383 176.923 175.510 0.050 0.000 1.110 111 N CA 1.371 54.492 53.050 0.119 0.000 0.912 111 N CB 0.298 38.864 38.487 0.131 0.000 0.968 111 N HN 0.580 nan 8.380 nan 0.000 0.448 112 G N -1.180 107.639 108.800 0.032 0.000 2.211 112 G HA2 -0.200 3.743 3.960 -0.027 0.000 0.201 112 G HA3 -0.200 3.743 3.960 -0.027 0.000 0.201 112 G C 0.909 175.827 174.900 0.030 0.000 0.997 112 G CA 0.365 45.485 45.100 0.033 0.000 0.652 112 G HN 0.723 nan 8.290 nan 0.000 0.500 113 A N 0.515 123.347 122.820 0.020 0.000 2.072 113 A HA 0.680 4.984 4.320 -0.027 0.000 0.216 113 A C 2.643 180.232 177.584 0.009 0.000 1.156 113 A CA 1.978 54.022 52.037 0.011 0.000 0.701 113 A CB -0.625 18.378 19.000 0.004 0.000 0.816 113 A HN 1.877 nan 8.150 nan 0.000 0.458 114 A N 0.691 123.519 122.820 0.013 0.000 2.007 114 A HA -0.289 4.015 4.320 -0.027 0.000 0.214 114 A C 2.082 179.675 177.584 0.015 0.000 1.302 114 A CA 2.479 54.526 52.037 0.018 0.000 0.770 114 A CB -0.744 18.272 19.000 0.027 0.000 0.831 114 A HN 0.514 nan 8.150 nan 0.000 0.491 115 M N -1.751 117.848 119.600 -0.002 0.000 2.510 115 M HA 0.133 4.597 4.480 -0.027 0.000 0.256 115 M C 0.708 176.920 176.300 -0.147 0.000 1.132 115 M CA 0.628 55.912 55.300 -0.028 0.000 1.105 115 M CB 0.061 32.667 32.600 0.010 0.000 1.375 115 M HN 0.608 nan 8.290 nan 0.000 0.477 116 N N 1.097 119.712 118.700 -0.143 0.000 2.705 116 N HA -0.122 4.602 4.740 -0.027 0.000 0.255 116 N C -1.868 173.422 175.510 -0.367 0.000 1.008 116 N CA 0.586 53.547 53.050 -0.148 0.000 0.742 116 N CB -0.400 38.044 38.487 -0.072 0.000 0.906 116 N HN 0.250 nan 8.380 nan 0.000 0.541 117 P HA -0.051 nan 4.420 nan 0.000 0.245 117 P C -0.249 176.594 177.300 -0.761 0.000 1.206 117 P CA 0.545 62.956 63.100 -1.148 0.000 0.781 117 P CB -0.045 30.971 31.700 -1.141 0.000 0.994 118 Y N 1.031 121.197 120.300 -0.224 0.000 2.335 118 Y HA 0.400 4.933 4.550 -0.027 0.000 0.331 118 Y C 1.322 177.182 175.900 -0.066 0.000 1.094 118 Y CA -0.908 57.129 58.100 -0.105 0.000 1.253 118 Y CB 0.601 39.023 38.460 -0.062 0.000 1.203 118 Y HN -0.030 nan 8.280 nan 0.000 0.508 119 A N 3.506 126.409 122.820 0.138 0.000 2.279 119 A HA 0.578 4.882 4.320 -0.027 0.000 0.303 119 A C 0.157 177.798 177.584 0.095 0.000 1.108 119 A CA -1.010 51.083 52.037 0.093 0.000 0.830 119 A CB 0.637 19.689 19.000 0.088 0.000 1.106 119 A HN 0.713 nan 8.150 nan 0.000 0.493 120 R N 1.227 121.766 120.500 0.065 0.000 4.390 120 R HA 0.323 4.646 4.340 -0.027 0.000 0.229 120 R C -1.180 175.149 176.300 0.049 0.000 1.674 120 R CA 0.267 56.397 56.100 0.050 0.000 1.526 120 R CB -1.162 29.160 30.300 0.037 0.000 1.418 120 R HN 0.572 nan 8.270 nan 0.000 0.790 121 L N 2.035 123.294 121.223 0.060 0.000 2.381 121 L HA 0.537 4.861 4.340 -0.027 0.000 0.268 121 L C -1.977 174.927 176.870 0.056 0.000 0.997 121 L CA -2.080 52.795 54.840 0.058 0.000 0.818 121 L CB 2.661 44.762 42.059 0.070 0.000 1.310 121 L HN 0.079 nan 8.230 nan 0.000 0.416 122 P HA 0.320 nan 4.420 nan 0.000 0.278 122 P C -2.726 174.603 177.300 0.049 0.000 1.238 122 P CA -1.544 61.579 63.100 0.039 0.000 0.794 122 P CB 0.303 32.020 31.700 0.029 0.000 0.955 123 P HA 0.062 nan 4.420 nan 0.000 0.269 123 P C 0.539 177.866 177.300 0.045 0.000 1.209 123 P CA 0.253 63.385 63.100 0.053 0.000 0.776 123 P CB 0.436 32.165 31.700 0.047 0.000 0.876 124 K N -0.255 120.173 120.400 0.046 0.000 2.826 124 K HA 0.195 4.499 4.320 -0.027 0.000 0.187 124 K C -0.229 176.396 176.600 0.042 0.000 1.662 124 K CA -0.226 56.085 56.287 0.040 0.000 1.307 124 K CB 0.102 32.627 32.500 0.042 0.000 1.792 124 K HN 0.149 nan 8.250 nan 0.000 0.618 125 D N 0.948 121.365 120.400 0.029 0.000 2.432 125 D HA 0.198 4.822 4.640 -0.027 0.000 0.258 125 D C -0.852 175.502 176.300 0.090 0.000 1.146 125 D CA -0.403 53.624 54.000 0.045 0.000 1.015 125 D CB 0.723 41.526 40.800 0.006 0.000 1.107 125 D HN -0.020 nan 8.370 nan 0.000 0.529 126 F N 0.831 120.747 119.950 -0.055 0.000 2.412 126 F HA 0.359 4.871 4.527 -0.025 0.000 0.348 126 F C -0.239 175.516 175.800 -0.076 0.000 1.102 126 F CA -0.401 57.571 58.000 -0.046 0.000 1.196 126 F CB 0.261 39.249 39.000 -0.020 0.000 1.144 126 F HN 0.088 nan 8.300 nan 0.000 0.541 127 I N 5.933 126.076 120.570 -0.711 0.000 2.418 127 I HA 0.184 4.337 4.170 -0.027 0.000 0.287 127 I C -0.682 174.722 176.117 -1.189 0.000 1.008 127 I CA -0.723 60.123 61.300 -0.756 0.000 1.104 127 I CB 1.771 39.585 38.000 -0.309 0.000 1.264 127 I HN 0.528 nan 8.210 nan 0.000 0.438 128 Q N 4.295 123.417 119.800 -1.131 0.000 2.389 128 Q HA 0.140 4.463 4.340 -0.027 0.000 0.244 128 Q C 1.023 176.802 176.000 -0.367 0.000 1.056 128 Q CA -0.239 55.112 55.803 -0.754 0.000 0.908 128 Q CB 0.942 29.415 28.738 -0.441 0.000 1.273 128 Q HN 0.846 nan 8.270 nan 0.000 0.471 129 T N 0.007 114.430 114.554 -0.218 0.000 3.043 129 T HA 0.134 4.468 4.350 -0.027 0.000 0.263 129 T C 1.306 175.944 174.700 -0.103 0.000 1.094 129 T CA 0.659 62.686 62.100 -0.122 0.000 1.127 129 T CB 0.074 68.911 68.868 -0.052 0.000 0.905 129 T HN 0.852 nan 8.240 nan 0.000 0.490 130 G N 1.281 110.028 108.800 -0.089 0.000 2.176 130 G HA2 -0.195 3.749 3.960 -0.027 0.000 0.253 130 G HA3 -0.195 3.749 3.960 -0.027 0.000 0.253 130 G C 0.022 174.867 174.900 -0.093 0.000 0.979 130 G CA 0.123 45.170 45.100 -0.087 0.000 0.641 130 G HN 0.652 nan 8.290 nan 0.000 0.530 131 I N 1.687 122.211 120.570 -0.077 0.000 2.355 131 I HA 0.256 4.410 4.170 -0.027 0.000 0.288 131 I C 1.664 177.711 176.117 -0.117 0.000 0.999 131 I CA -0.411 60.828 61.300 -0.101 0.000 1.163 131 I CB 1.559 39.519 38.000 -0.067 0.000 1.316 131 I HN 0.018 nan 8.210 nan 0.000 0.454 132 S N 2.886 118.432 115.700 -0.258 0.000 2.365 132 S HA -0.209 4.245 4.470 -0.027 0.000 0.225 132 S C 2.004 176.508 174.600 -0.159 0.000 1.039 132 S CA 2.367 60.315 58.200 -0.419 0.000 1.033 132 S CB -0.312 62.220 63.200 -1.113 0.000 0.887 132 S HN 0.877 nan 8.310 nan 0.000 0.447 133 T N -0.169 114.331 114.554 -0.090 0.000 3.098 133 T HA 0.166 4.500 4.350 -0.027 0.000 0.266 133 T C 1.457 176.257 174.700 0.166 0.000 1.145 133 T CA 0.647 62.841 62.100 0.157 0.000 1.092 133 T CB -0.351 68.573 68.868 0.094 0.000 0.908 133 T HN 0.356 nan 8.240 nan 0.000 0.526 134 I N 0.747 121.380 120.570 0.106 0.000 3.098 134 I HA 0.080 4.234 4.170 -0.027 0.000 0.241 134 I C 2.071 178.295 176.117 0.179 0.000 1.081 134 I CA 0.300 61.675 61.300 0.125 0.000 1.487 134 I CB 0.025 38.071 38.000 0.077 0.000 1.366 134 I HN 0.004 nan 8.210 nan 0.000 0.463 135 D N 1.448 121.954 120.400 0.177 0.000 2.133 135 D HA -0.158 4.466 4.640 -0.027 0.000 0.195 135 D C 2.005 178.507 176.300 0.337 0.000 0.997 135 D CA 1.787 55.972 54.000 0.309 0.000 0.840 135 D CB -0.506 40.473 40.800 0.299 0.000 0.947 135 D HN 0.455 nan 8.370 nan 0.000 0.452 136 G N -0.102 108.861 108.800 0.271 0.000 2.411 136 G HA2 -0.138 3.806 3.960 -0.027 0.000 0.213 136 G HA3 -0.138 3.806 3.960 -0.027 0.000 0.213 136 G C 1.580 176.732 174.900 0.421 0.000 1.166 136 G CA 1.399 46.704 45.100 0.342 0.000 0.802 136 G HN 0.429 nan 8.290 nan 0.000 0.533 137 T N -2.867 111.899 114.554 0.354 0.000 2.985 137 T HA 0.201 4.535 4.350 -0.027 0.000 0.254 137 T C 0.523 175.343 174.700 0.199 0.000 1.021 137 T CA 0.001 62.268 62.100 0.279 0.000 0.957 137 T CB 0.248 69.317 68.868 0.335 0.000 1.047 137 T HN 0.179 nan 8.240 nan 0.000 0.511 138 N N 1.291 120.105 118.700 0.190 0.000 2.651 138 N HA 0.224 4.948 4.740 -0.027 0.000 0.277 138 N C -1.267 174.322 175.510 0.132 0.000 1.787 138 N CA -0.423 52.707 53.050 0.133 0.000 0.818 138 N CB 0.941 39.510 38.487 0.137 0.000 1.316 138 N HN 0.082 nan 8.380 nan 0.000 0.503 139 T N 1.063 115.701 114.554 0.140 0.000 2.891 139 T HA -0.058 4.276 4.350 -0.027 0.000 0.296 139 T C 0.227 175.011 174.700 0.140 0.000 1.025 139 T CA 0.217 62.427 62.100 0.183 0.000 1.149 139 T CB 0.380 69.348 68.868 0.167 0.000 1.007 139 T HN 0.160 nan 8.240 nan 0.000 0.528 140 L N 6.323 127.628 121.223 0.138 0.000 2.290 140 L HA 0.579 4.903 4.340 -0.027 0.000 0.284 140 L C -0.119 176.795 176.870 0.074 0.000 1.078 140 L CA -0.376 54.512 54.840 0.080 0.000 0.815 140 L CB 0.698 42.783 42.059 0.043 0.000 1.162 140 L HN 0.557 nan 8.230 nan 0.000 0.435 141 V N 2.971 122.923 119.914 0.064 0.000 2.881 141 V HA 0.651 4.755 4.120 -0.027 0.000 0.316 141 V C 0.095 176.209 176.094 0.033 0.000 1.070 141 V CA -1.124 61.209 62.300 0.055 0.000 0.976 141 V CB 1.550 33.410 31.823 0.061 0.000 1.038 141 V HN 0.789 nan 8.190 nan 0.000 0.446 142 R N 2.247 122.749 120.500 0.003 0.000 2.484 142 R HA 0.473 4.797 4.340 -0.027 0.000 0.293 142 R C 1.257 177.594 176.300 0.063 0.000 1.023 142 R CA 0.859 56.962 56.100 0.005 0.000 1.037 142 R CB 0.278 30.506 30.300 -0.120 0.000 0.951 142 R HN 1.578 nan 8.270 nan 0.000 0.418 143 G N 1.513 110.373 108.800 0.099 0.000 2.194 143 G HA2 -0.306 3.638 3.960 -0.027 0.000 0.236 143 G HA3 -0.306 3.638 3.960 -0.027 0.000 0.236 143 G C 0.140 175.088 174.900 0.080 0.000 0.987 143 G CA 0.083 45.250 45.100 0.112 0.000 0.635 143 G HN 0.600 nan 8.290 nan 0.000 0.520 144 Q N 0.847 120.689 119.800 0.070 0.000 2.256 144 Q HA 0.604 4.928 4.340 -0.027 0.000 0.232 144 Q C 0.120 176.163 176.000 0.072 0.000 0.965 144 Q CA -0.420 55.419 55.803 0.060 0.000 0.908 144 Q CB 0.437 29.208 28.738 0.055 0.000 1.209 144 Q HN 0.463 nan 8.270 nan 0.000 0.489 145 K N 2.496 122.940 120.400 0.072 0.000 2.559 145 K HA 0.420 4.724 4.320 -0.027 0.000 0.249 145 K C -1.551 175.106 176.600 0.095 0.000 0.958 145 K CA -0.780 55.571 56.287 0.106 0.000 0.901 145 K CB 1.131 33.716 32.500 0.141 0.000 1.124 145 K HN 0.369 nan 8.250 nan 0.000 0.437 146 L N 5.125 126.398 121.223 0.083 0.000 2.384 146 L HA 0.402 4.725 4.340 -0.027 0.000 0.261 146 L C -2.610 174.295 176.870 0.057 0.000 1.024 146 L CA -2.065 52.818 54.840 0.071 0.000 0.899 146 L CB 1.163 43.263 42.059 0.067 0.000 1.243 146 L HN 0.562 nan 8.230 nan 0.000 0.449 147 P HA 0.145 nan 4.420 nan 0.000 0.272 147 P C -0.449 176.882 177.300 0.051 0.000 1.223 147 P CA -0.008 63.097 63.100 0.008 0.000 0.784 147 P CB 1.233 32.932 31.700 -0.002 0.000 0.923 148 I N 2.761 123.341 120.570 0.017 0.000 2.312 148 I HA 0.229 4.382 4.170 -0.027 0.000 0.290 148 I C 0.149 176.295 176.117 0.048 0.000 1.008 148 I CA -0.714 60.622 61.300 0.060 0.000 1.226 148 I CB 0.366 38.395 38.000 0.049 0.000 1.371 148 I HN 0.225 nan 8.210 nan 0.000 0.468 149 F N 6.935 126.881 119.950 -0.007 0.000 2.404 149 F HA 0.522 5.033 4.527 -0.027 0.000 0.354 149 F C 0.296 176.097 175.800 0.001 0.000 1.122 149 F CA 0.310 58.300 58.000 -0.016 0.000 1.080 149 F CB 1.163 40.166 39.000 0.005 0.000 1.131 149 F HN 0.433 nan 8.300 nan 0.000 0.471 150 S N 3.733 119.340 115.700 -0.155 0.000 2.973 150 S HA 0.962 5.415 4.470 -0.027 0.000 0.317 150 S C -1.352 173.197 174.600 -0.085 0.000 1.196 150 S CA -0.028 58.176 58.200 0.007 0.000 0.894 150 S CB 1.070 64.309 63.200 0.065 0.000 1.292 150 S HN 1.070 nan 8.310 nan 0.000 0.614 151 A N 0.554 123.402 122.820 0.046 0.000 2.588 151 A HA 0.778 5.082 4.320 -0.027 0.000 0.290 151 A C -0.423 177.234 177.584 0.122 0.000 1.136 151 A CA -0.264 51.796 52.037 0.038 0.000 0.681 151 A CB 0.817 19.860 19.000 0.072 0.000 1.282 151 A HN 1.094 nan 8.150 nan 0.000 0.421 152 S N -0.748 115.006 115.700 0.090 0.000 2.552 152 S HA 0.412 4.866 4.470 -0.027 0.000 0.289 152 S C 1.421 176.057 174.600 0.060 0.000 1.304 152 S CA 1.700 59.960 58.200 0.100 0.000 1.063 152 S CB -0.052 63.187 63.200 0.065 0.000 0.848 152 S HN 2.648 nan 8.310 nan 0.000 0.499 153 G N 3.220 112.036 108.800 0.028 0.000 2.217 153 G HA2 -0.201 3.743 3.960 -0.027 0.000 0.246 153 G HA3 -0.201 3.743 3.960 -0.027 0.000 0.246 153 G C 0.008 174.821 174.900 -0.144 0.000 0.990 153 G CA 0.301 45.383 45.100 -0.030 0.000 0.627 153 G HN 0.729 nan 8.290 nan 0.000 0.522 154 L N 1.604 122.745 121.223 -0.136 0.000 2.360 154 L HA 0.444 4.768 4.340 -0.027 0.000 0.271 154 L C -1.281 175.439 176.870 -0.250 0.000 1.057 154 L CA -2.069 52.620 54.840 -0.251 0.000 0.803 154 L CB 1.322 43.349 42.059 -0.052 0.000 1.207 154 L HN -0.090 nan 8.230 nan 0.000 0.445 155 P HA -0.002 nan 4.420 nan 0.000 0.249 155 P C 0.219 177.559 177.300 0.067 0.000 1.686 155 P CA 0.059 63.149 63.100 -0.017 0.000 0.873 155 P CB -0.459 31.369 31.700 0.212 0.000 1.828 156 H N -1.361 117.791 119.070 0.136 0.000 2.423 156 H HA -0.054 4.486 4.556 -0.027 0.000 0.297 156 H C 1.505 176.958 175.328 0.208 0.000 1.075 156 H CA 1.116 57.250 56.048 0.144 0.000 1.342 156 H CB -1.029 28.778 29.762 0.075 0.000 1.395 156 H HN 0.072 nan 8.280 nan 0.000 0.530 157 N N 0.712 119.524 118.700 0.186 0.000 2.188 157 N HA -0.105 4.619 4.740 -0.027 0.000 0.184 157 N C 1.613 177.383 175.510 0.434 0.000 1.018 157 N CA 1.337 54.621 53.050 0.390 0.000 0.858 157 N CB -0.125 38.626 38.487 0.440 0.000 0.989 157 N HN 0.508 nan 8.380 nan 0.000 0.426 158 E N 0.604 121.030 120.200 0.377 0.000 2.110 158 E HA -0.014 4.320 4.350 -0.027 0.000 0.193 158 E C 1.952 178.937 176.600 0.642 0.000 0.988 158 E CA 0.570 57.262 56.400 0.487 0.000 0.804 158 E CB -0.166 29.699 29.700 0.276 0.000 0.745 158 E HN 0.391 nan 8.360 nan 0.000 0.458 159 I N 0.458 121.329 120.570 0.502 0.000 2.252 159 I HA -0.234 3.920 4.170 -0.027 0.000 0.245 159 I C 2.291 178.581 176.117 0.288 0.000 1.102 159 I CA 0.922 62.460 61.300 0.396 0.000 1.385 159 I CB -0.317 37.839 38.000 0.260 0.000 1.064 159 I HN 0.102 nan 8.210 nan 0.000 0.414 160 A N 0.716 123.716 122.820 0.299 0.000 1.902 160 A HA -0.208 4.096 4.320 -0.027 0.000 0.217 160 A C 2.238 180.005 177.584 0.306 0.000 1.181 160 A CA 1.473 53.677 52.037 0.278 0.000 0.623 160 A CB -0.705 18.460 19.000 0.275 0.000 0.818 160 A HN 0.356 nan 8.150 nan 0.000 0.443 161 L N -0.260 121.133 121.223 0.283 0.000 2.056 161 L HA -0.143 4.181 4.340 -0.027 0.000 0.207 161 L C 2.555 179.353 176.870 -0.119 0.000 1.078 161 L CA 2.494 57.357 54.840 0.039 0.000 0.749 161 L CB -0.714 41.436 42.059 0.150 0.000 0.901 161 L HN 0.628 nan 8.230 nan 0.000 0.433 162 Q N -0.612 119.158 119.800 -0.051 0.000 2.084 162 Q HA -0.201 4.123 4.340 -0.027 0.000 0.202 162 Q C 2.248 178.127 176.000 -0.203 0.000 0.978 162 Q CA 2.022 57.611 55.803 -0.356 0.000 0.844 162 Q CB -0.169 28.377 28.738 -0.320 0.000 0.898 162 Q HN 0.614 nan 8.270 nan 0.000 0.426 163 I N 0.735 121.277 120.570 -0.047 0.000 2.179 163 I HA -0.267 3.887 4.170 -0.027 0.000 0.242 163 I C 2.491 178.608 176.117 -0.000 0.000 1.088 163 I CA 0.934 62.227 61.300 -0.010 0.000 1.357 163 I CB -0.512 37.523 38.000 0.059 0.000 1.051 163 I HN 0.301 nan 8.210 nan 0.000 0.409 164 A N 1.761 124.592 122.820 0.018 0.000 1.917 164 A HA -0.240 4.064 4.320 -0.027 0.000 0.219 164 A C 2.387 179.921 177.584 -0.082 0.000 1.182 164 A CA 2.097 54.158 52.037 0.039 0.000 0.633 164 A CB -0.654 18.367 19.000 0.035 0.000 0.819 164 A HN 0.537 nan 8.150 nan 0.000 0.448 165 R N -0.763 119.580 120.500 -0.260 0.000 2.240 165 R HA 0.042 4.366 4.340 -0.027 0.000 0.203 165 R C 1.424 177.619 176.300 -0.175 0.000 1.011 165 R CA 1.291 57.223 56.100 -0.280 0.000 1.007 165 R CB -0.268 29.769 30.300 -0.439 0.000 0.911 165 R HN 0.657 nan 8.270 nan 0.000 0.468 166 Q N 0.773 120.480 119.800 -0.155 0.000 2.396 166 Q HA 0.299 4.623 4.340 -0.027 0.000 0.220 166 Q C 0.463 176.395 176.000 -0.113 0.000 0.900 166 Q CA 0.213 55.934 55.803 -0.136 0.000 0.925 166 Q CB 0.641 29.284 28.738 -0.160 0.000 1.065 166 Q HN 0.320 nan 8.270 nan 0.000 0.535 167 A N 2.069 124.850 122.820 -0.065 0.000 2.587 167 A HA 0.233 4.537 4.320 -0.027 0.000 0.235 167 A C 0.341 177.672 177.584 -0.421 0.000 1.044 167 A CA 0.668 52.625 52.037 -0.135 0.000 0.754 167 A CB 0.014 19.083 19.000 0.116 0.000 0.968 167 A HN 0.326 nan 8.150 nan 0.000 0.509 168 S N 0.119 115.362 115.700 -0.762 0.000 2.643 168 S HA 0.576 5.030 4.470 -0.027 0.000 0.270 168 S C -0.937 173.120 174.600 -0.905 0.000 1.166 168 S CA -0.078 57.538 58.200 -0.973 0.000 0.815 168 S CB 1.459 64.408 63.200 -0.419 0.000 1.139 168 S HN 1.914 nan 8.310 nan 0.000 0.472 169 V N 1.884 121.416 119.914 -0.638 0.000 2.315 169 V HA 0.498 4.601 4.120 -0.027 0.000 0.265 169 V C -2.889 173.116 176.094 -0.147 0.000 1.019 169 V CA -1.988 60.094 62.300 -0.363 0.000 0.824 169 V CB 0.274 31.982 31.823 -0.191 0.000 1.072 169 V HN 0.801 nan 8.190 nan 0.000 0.448 170 P HA 0.233 nan 4.420 nan 0.000 0.260 170 P C 1.048 178.379 177.300 0.051 0.000 1.172 170 P CA 1.714 64.819 63.100 0.009 0.000 0.760 170 P CB 0.611 32.367 31.700 0.094 0.000 0.773 171 G N 1.982 110.808 108.800 0.044 0.000 2.175 171 G HA2 -0.281 3.663 3.960 -0.027 0.000 0.265 171 G HA3 -0.281 3.663 3.960 -0.027 0.000 0.265 171 G C 0.484 175.423 174.900 0.064 0.000 0.979 171 G CA 0.350 45.482 45.100 0.054 0.000 0.663 171 G HN 0.757 nan 8.290 nan 0.000 0.533 172 S N 0.025 115.768 115.700 0.072 0.000 2.562 172 S HA 0.472 4.926 4.470 -0.027 0.000 0.275 172 S C 1.516 176.179 174.600 0.104 0.000 1.281 172 S CA 0.500 58.767 58.200 0.112 0.000 1.045 172 S CB 0.754 64.057 63.200 0.172 0.000 0.962 172 S HN 0.546 nan 8.310 nan 0.000 0.503 173 E N 2.388 122.648 120.200 0.100 0.000 2.481 173 E HA 0.110 4.443 4.350 -0.027 0.000 0.195 173 E C 0.089 176.723 176.600 0.057 0.000 1.047 173 E CA 0.034 56.474 56.400 0.067 0.000 0.867 173 E CB 0.125 29.855 29.700 0.051 0.000 0.858 173 E HN 0.322 nan 8.360 nan 0.000 0.513 174 S N 0.754 116.501 115.700 0.079 0.000 2.578 174 S HA 0.570 5.024 4.470 -0.027 0.000 0.283 174 S C -0.069 174.580 174.600 0.083 0.000 1.195 174 S CA -0.581 57.629 58.200 0.016 0.000 1.050 174 S CB 1.591 64.685 63.200 -0.177 0.000 1.012 174 S HN 0.424 nan 8.310 nan 0.000 0.511 175 A N 1.737 124.588 122.820 0.051 0.000 2.366 175 A HA 0.593 4.897 4.320 -0.027 0.000 0.249 175 A C -0.648 177.043 177.584 0.178 0.000 1.084 175 A CA -0.116 51.980 52.037 0.099 0.000 0.794 175 A CB -0.029 18.999 19.000 0.048 0.000 1.034 175 A HN 0.672 nan 8.150 nan 0.000 0.491 176 F N 0.625 120.599 119.950 0.041 0.000 2.495 176 F HA 0.662 5.173 4.527 -0.026 0.000 0.327 176 F C 0.100 175.924 175.800 0.041 0.000 1.103 176 F CA -0.217 57.819 58.000 0.060 0.000 0.949 176 F CB 1.607 40.638 39.000 0.053 0.000 1.142 176 F HN 0.802 nan 8.300 nan 0.000 0.457 177 A N 4.271 126.625 122.820 -0.777 0.000 2.556 177 A HA 0.836 5.140 4.320 -0.027 0.000 0.294 177 A C -2.007 175.152 177.584 -0.709 0.000 1.091 177 A CA -0.721 50.995 52.037 -0.534 0.000 0.704 177 A CB 1.705 20.561 19.000 -0.240 0.000 1.300 177 A HN 0.600 nan 8.150 nan 0.000 0.406 178 V N 0.846 120.564 119.914 -0.328 0.000 2.656 178 V HA 0.547 4.651 4.120 -0.027 0.000 0.307 178 V C -0.744 175.341 176.094 -0.015 0.000 1.051 178 V CA -0.532 61.678 62.300 -0.151 0.000 0.893 178 V CB 1.792 33.635 31.823 0.033 0.000 0.999 178 V HN 0.686 nan 8.190 nan 0.000 0.426 179 V N 5.144 125.082 119.914 0.040 0.000 2.350 179 V HA 0.426 4.530 4.120 -0.027 0.000 0.285 179 V C -0.757 175.431 176.094 0.157 0.000 1.014 179 V CA -0.436 61.928 62.300 0.105 0.000 0.831 179 V CB 1.332 33.225 31.823 0.116 0.000 1.000 179 V HN 0.710 nan 8.190 nan 0.000 0.433 180 F N 4.647 124.588 119.950 -0.014 0.000 2.404 180 F HA 0.765 5.275 4.527 -0.027 0.000 0.354 180 F C 0.320 176.119 175.800 -0.003 0.000 1.122 180 F CA -0.475 57.504 58.000 -0.035 0.000 1.080 180 F CB 1.103 40.041 39.000 -0.105 0.000 1.131 180 F HN 0.517 nan 8.300 nan 0.000 0.471 181 A N 5.342 127.965 122.820 -0.329 0.000 2.311 181 A HA 0.831 5.134 4.320 -0.027 0.000 0.306 181 A C -1.112 176.279 177.584 -0.322 0.000 1.189 181 A CA -0.381 51.558 52.037 -0.164 0.000 0.791 181 A CB 0.478 19.410 19.000 -0.114 0.000 1.172 181 A HN 1.018 nan 8.150 nan 0.000 0.481 182 A N 3.330 126.080 122.820 -0.117 0.000 2.317 182 A HA 0.834 5.138 4.320 -0.027 0.000 0.327 182 A C -0.309 177.325 177.584 0.083 0.000 1.178 182 A CA -0.387 51.649 52.037 -0.001 0.000 0.817 182 A CB 0.551 19.731 19.000 0.299 0.000 1.189 182 A HN 0.824 nan 8.150 nan 0.000 0.489 183 M N 1.562 121.208 119.600 0.078 0.000 2.395 183 M HA 0.526 4.989 4.480 -0.027 0.000 0.307 183 M C 0.834 177.188 176.300 0.089 0.000 1.091 183 M CA 0.152 55.500 55.300 0.081 0.000 0.919 183 M CB 2.115 34.759 32.600 0.073 0.000 1.662 183 M HN 1.376 nan 8.290 nan 0.000 0.440 184 G N 2.856 111.701 108.800 0.075 0.000 2.323 184 G HA2 -0.222 3.722 3.960 -0.027 0.000 0.292 184 G HA3 -0.222 3.722 3.960 -0.027 0.000 0.292 184 G C -0.235 174.708 174.900 0.071 0.000 1.040 184 G CA 0.593 45.728 45.100 0.058 0.000 0.942 184 G HN 0.856 nan 8.290 nan 0.000 0.506 185 I N -2.144 118.483 120.570 0.096 0.000 2.783 185 I HA 0.855 5.009 4.170 -0.027 0.000 0.312 185 I C 0.874 177.021 176.117 0.049 0.000 0.988 185 I CA -0.481 60.874 61.300 0.091 0.000 1.182 185 I CB 1.438 39.527 38.000 0.147 0.000 1.368 185 I HN 0.242 nan 8.210 nan 0.000 0.511 186 T N -0.130 114.435 114.554 0.019 0.000 2.847 186 T HA 0.248 4.582 4.350 -0.027 0.000 0.279 186 T C 0.876 175.574 174.700 -0.003 0.000 0.984 186 T CA -0.566 61.536 62.100 0.003 0.000 0.988 186 T CB 0.858 69.718 68.868 -0.013 0.000 1.040 186 T HN 0.682 nan 8.240 nan 0.000 0.528 187 N N 0.892 119.591 118.700 -0.002 0.000 2.120 187 N HA -0.124 4.600 4.740 -0.027 0.000 0.188 187 N C 1.710 177.212 175.510 -0.013 0.000 1.024 187 N CA 1.548 54.599 53.050 0.001 0.000 0.852 187 N CB -0.370 38.118 38.487 0.000 0.000 1.003 187 N HN 0.694 nan 8.380 nan 0.000 0.424 188 E N 1.412 121.594 120.200 -0.031 0.000 2.038 188 E HA -0.153 4.181 4.350 -0.027 0.000 0.195 188 E C 1.909 178.471 176.600 -0.063 0.000 1.000 188 E CA 1.099 57.470 56.400 -0.048 0.000 0.803 188 E CB -0.329 29.330 29.700 -0.069 0.000 0.750 188 E HN 0.479 nan 8.360 nan 0.000 0.448 189 E N 0.556 120.693 120.200 -0.104 0.000 2.070 189 E HA -0.264 4.070 4.350 -0.027 0.000 0.197 189 E C 2.112 178.514 176.600 -0.329 0.000 1.004 189 E CA 1.153 57.404 56.400 -0.248 0.000 0.805 189 E CB -0.291 29.253 29.700 -0.259 0.000 0.744 189 E HN 0.305 nan 8.360 nan 0.000 0.451 190 A N 1.491 124.248 122.820 -0.105 0.000 1.883 190 A HA -0.266 4.037 4.320 -0.027 0.000 0.217 190 A C 2.165 179.791 177.584 0.071 0.000 1.186 190 A CA 1.465 53.527 52.037 0.041 0.000 0.624 190 A CB -0.464 18.581 19.000 0.074 0.000 0.822 190 A HN 0.137 nan 8.150 nan 0.000 0.444 191 Q N -1.246 118.582 119.800 0.046 0.000 2.045 191 Q HA -0.245 4.079 4.340 -0.027 0.000 0.206 191 Q C 1.992 178.075 176.000 0.138 0.000 0.991 191 Q CA 2.071 57.918 55.803 0.073 0.000 0.851 191 Q CB -0.799 27.962 28.738 0.039 0.000 0.911 191 Q HN 0.897 nan 8.270 nan 0.000 0.418 192 Y N 0.381 120.637 120.300 -0.074 0.000 2.014 192 Y HA -0.335 4.198 4.550 -0.027 0.000 0.272 192 Y C 2.251 178.224 175.900 0.123 0.000 1.164 192 Y CA 1.519 59.582 58.100 -0.063 0.000 1.114 192 Y CB -0.464 37.858 38.460 -0.230 0.000 0.961 192 Y HN 0.033 nan 8.280 nan 0.000 0.489 193 F N 0.056 120.015 119.950 0.014 0.000 2.065 193 F HA -0.391 4.119 4.527 -0.027 0.000 0.298 193 F C 2.641 178.514 175.800 0.122 0.000 1.112 193 F CA 1.336 59.313 58.000 -0.038 0.000 1.212 193 F CB -0.423 38.624 39.000 0.078 0.000 0.975 193 F HN 0.171 nan 8.300 nan 0.000 0.476 194 M N 0.353 120.137 119.600 0.307 0.000 2.065 194 M HA -0.237 4.227 4.480 -0.027 0.000 0.259 194 M C 2.541 178.951 176.300 0.184 0.000 1.069 194 M CA 2.288 57.708 55.300 0.200 0.000 1.110 194 M CB -0.725 31.948 32.600 0.123 0.000 1.328 194 M HN 0.237 nan 8.290 nan 0.000 0.405 195 S N -0.215 115.582 115.700 0.163 0.000 2.370 195 S HA -0.211 4.243 4.470 -0.027 0.000 0.226 195 S C 1.538 176.217 174.600 0.132 0.000 1.033 195 S CA 1.820 60.100 58.200 0.133 0.000 1.011 195 S CB -0.623 62.654 63.200 0.130 0.000 0.852 195 S HN 0.413 nan 8.310 nan 0.000 0.457 196 D N 0.864 121.352 120.400 0.146 0.000 2.084 196 D HA -0.054 4.570 4.640 -0.027 0.000 0.194 196 D C 1.556 177.832 176.300 -0.040 0.000 0.990 196 D CA 1.160 55.197 54.000 0.062 0.000 0.826 196 D CB -0.516 40.286 40.800 0.003 0.000 0.971 196 D HN 0.437 nan 8.370 nan 0.000 0.453 197 F N 1.066 120.979 119.950 -0.062 0.000 2.161 197 F HA -0.074 4.437 4.527 -0.026 0.000 0.300 197 F C 2.502 178.270 175.800 -0.053 0.000 1.089 197 F CA 1.225 59.168 58.000 -0.096 0.000 1.282 197 F CB -0.135 38.783 39.000 -0.138 0.000 1.010 197 F HN 0.056 nan 8.300 nan 0.000 0.485 198 E N 0.248 120.540 120.200 0.153 0.000 2.072 198 E HA -0.216 4.118 4.350 -0.027 0.000 0.190 198 E C 2.113 178.743 176.600 0.049 0.000 0.982 198 E CA 1.388 57.839 56.400 0.085 0.000 0.803 198 E CB -0.223 29.520 29.700 0.071 0.000 0.755 198 E HN 0.462 nan 8.360 nan 0.000 0.453 199 K N 1.006 121.433 120.400 0.045 0.000 2.103 199 K HA -0.078 4.226 4.320 -0.027 0.000 0.204 199 K C 2.148 178.751 176.600 0.005 0.000 1.052 199 K CA 1.829 58.133 56.287 0.029 0.000 0.945 199 K CB -0.332 32.194 32.500 0.044 0.000 0.722 199 K HN 0.096 nan 8.250 nan 0.000 0.443 200 T N -3.665 110.876 114.554 -0.023 0.000 3.043 200 T HA 0.206 4.540 4.350 -0.027 0.000 0.263 200 T C 1.660 176.334 174.700 -0.043 0.000 1.094 200 T CA 0.582 62.646 62.100 -0.059 0.000 1.127 200 T CB -0.095 68.687 68.868 -0.142 0.000 0.905 200 T HN 0.541 nan 8.240 nan 0.000 0.490 201 G N 0.756 109.548 108.800 -0.014 0.000 2.175 201 G HA2 -0.198 3.746 3.960 -0.027 0.000 0.244 201 G HA3 -0.198 3.746 3.960 -0.027 0.000 0.244 201 G C 1.192 176.102 174.900 0.016 0.000 0.982 201 G CA 0.281 45.384 45.100 0.004 0.000 0.641 201 G HN 1.114 nan 8.290 nan 0.000 0.527 202 A N -0.231 122.586 122.820 -0.004 0.000 2.070 202 A HA 0.276 4.579 4.320 -0.027 0.000 0.220 202 A C 2.291 179.972 177.584 0.161 0.000 1.159 202 A CA 2.102 54.156 52.037 0.027 0.000 0.656 202 A CB -0.209 18.716 19.000 -0.126 0.000 0.800 202 A HN 1.276 nan 8.150 nan 0.000 0.453 203 L N 0.997 122.338 121.223 0.196 0.000 2.131 203 L HA -0.198 4.126 4.340 -0.027 0.000 0.210 203 L C 2.423 179.321 176.870 0.047 0.000 1.092 203 L CA 2.570 57.501 54.840 0.152 0.000 0.759 203 L CB -0.642 41.478 42.059 0.103 0.000 0.903 203 L HN 0.710 nan 8.230 nan 0.000 0.435 204 E N 0.438 120.661 120.200 0.039 0.000 2.209 204 E HA -0.277 4.057 4.350 -0.027 0.000 0.196 204 E C 1.438 178.042 176.600 0.007 0.000 0.993 204 E CA 1.462 57.870 56.400 0.013 0.000 0.819 204 E CB -0.376 29.332 29.700 0.015 0.000 0.745 204 E HN 0.706 nan 8.360 nan 0.000 0.477 205 R N 0.559 121.075 120.500 0.025 0.000 2.633 205 R HA 0.605 4.928 4.340 -0.027 0.000 0.348 205 R C -0.322 175.972 176.300 -0.011 0.000 1.100 205 R CA -0.025 56.081 56.100 0.010 0.000 1.068 205 R CB 0.990 31.319 30.300 0.049 0.000 1.351 205 R HN 0.111 nan 8.270 nan 0.000 0.575 206 A N 0.423 123.236 122.820 -0.012 0.000 2.539 206 A HA 0.647 4.951 4.320 -0.027 0.000 0.296 206 A C -1.180 176.327 177.584 -0.128 0.000 1.073 206 A CA -0.726 51.287 52.037 -0.041 0.000 0.700 206 A CB 2.225 21.255 19.000 0.050 0.000 1.296 206 A HN 0.056 nan 8.150 nan 0.000 0.405 207 V N 1.277 121.103 119.914 -0.146 0.000 2.448 207 V HA 0.555 4.658 4.120 -0.027 0.000 0.295 207 V C -0.535 175.375 176.094 -0.306 0.000 1.025 207 V CA -0.576 61.577 62.300 -0.246 0.000 0.859 207 V CB 1.401 33.124 31.823 -0.167 0.000 0.988 207 V HN 0.662 nan 8.190 nan 0.000 0.431 208 V N 5.231 124.867 119.914 -0.464 0.000 2.409 208 V HA 0.527 4.631 4.120 -0.027 0.000 0.291 208 V C -0.813 175.044 176.094 -0.395 0.000 1.020 208 V CA -0.419 61.653 62.300 -0.381 0.000 0.848 208 V CB 1.495 32.984 31.823 -0.556 0.000 0.990 208 V HN 0.685 nan 8.190 nan 0.000 0.430 209 F N 5.305 125.230 119.950 -0.042 0.000 2.402 209 F HA 0.614 5.125 4.527 -0.027 0.000 0.355 209 F C -0.034 175.778 175.800 0.020 0.000 1.123 209 F CA -0.503 57.481 58.000 -0.026 0.000 1.021 209 F CB 1.403 40.376 39.000 -0.045 0.000 1.160 209 F HN 0.189 nan 8.300 nan 0.000 0.451 210 L N 3.639 124.970 121.223 0.180 0.000 2.319 210 L HA 0.415 4.739 4.340 -0.027 0.000 0.281 210 L C -0.715 176.242 176.870 0.146 0.000 1.005 210 L CA -0.701 54.249 54.840 0.183 0.000 0.828 210 L CB 1.747 43.914 42.059 0.180 0.000 1.227 210 L HN 0.518 nan 8.230 nan 0.000 0.415 211 N N 3.866 122.648 118.700 0.137 0.000 2.444 211 N HA 0.509 5.233 4.740 -0.027 0.000 0.262 211 N C -0.953 174.613 175.510 0.093 0.000 0.974 211 N CA -0.442 52.666 53.050 0.097 0.000 0.933 211 N CB 1.043 39.575 38.487 0.075 0.000 1.137 211 N HN 0.457 nan 8.380 nan 0.000 0.498 212 L N 2.508 123.774 121.223 0.072 0.000 2.418 212 L HA 0.397 4.721 4.340 -0.027 0.000 0.265 212 L C 1.670 178.566 176.870 0.043 0.000 1.143 212 L CA -0.631 54.245 54.840 0.060 0.000 0.809 212 L CB 0.870 42.957 42.059 0.047 0.000 1.124 212 L HN 0.694 nan 8.230 nan 0.000 0.456 213 A N 0.918 123.760 122.820 0.036 0.000 1.917 213 A HA -0.194 4.110 4.320 -0.027 0.000 0.219 213 A C 1.496 179.088 177.584 0.013 0.000 1.182 213 A CA 1.848 53.898 52.037 0.022 0.000 0.633 213 A CB -0.384 18.626 19.000 0.018 0.000 0.819 213 A HN 0.869 nan 8.150 nan 0.000 0.448 214 D N 0.293 120.702 120.400 0.015 0.000 2.340 214 D HA 0.064 4.687 4.640 -0.027 0.000 0.220 214 D C -0.373 175.935 176.300 0.012 0.000 1.039 214 D CA 0.056 54.063 54.000 0.011 0.000 0.866 214 D CB -0.162 40.644 40.800 0.010 0.000 0.913 214 D HN 0.347 nan 8.370 nan 0.000 0.523 215 D N 1.328 121.739 120.400 0.018 0.000 2.368 215 D HA 0.126 4.750 4.640 -0.027 0.000 0.240 215 D C -2.136 174.171 176.300 0.012 0.000 1.169 215 D CA -1.248 52.763 54.000 0.018 0.000 0.906 215 D CB 0.149 40.965 40.800 0.027 0.000 1.187 215 D HN -0.062 nan 8.370 nan 0.000 0.435 216 P HA 0.005 nan 4.420 nan 0.000 0.265 216 P C 0.023 177.325 177.300 0.003 0.000 1.187 216 P CA 0.045 63.150 63.100 0.008 0.000 0.766 216 P CB 0.583 32.291 31.700 0.013 0.000 0.820 217 A N 3.217 126.035 122.820 -0.004 0.000 1.908 217 A HA -0.173 4.131 4.320 -0.027 0.000 0.218 217 A C 2.059 179.634 177.584 -0.015 0.000 1.181 217 A CA 1.899 53.925 52.037 -0.019 0.000 0.627 217 A CB -1.560 17.425 19.000 -0.025 0.000 0.818 217 A HN 0.414 nan 8.150 nan 0.000 0.445 218 V N 0.135 120.054 119.914 0.008 0.000 2.469 218 V HA -0.285 3.819 4.120 -0.027 0.000 0.251 218 V C 2.344 178.441 176.094 0.005 0.000 1.064 218 V CA 2.268 64.588 62.300 0.032 0.000 1.066 218 V CB -0.825 31.035 31.823 0.061 0.000 0.667 218 V HN 0.630 nan 8.190 nan 0.000 0.461 219 E N -0.420 119.778 120.200 -0.003 0.000 2.204 219 E HA -0.203 4.131 4.350 -0.027 0.000 0.194 219 E C 2.447 179.033 176.600 -0.024 0.000 0.989 219 E CA 0.740 57.128 56.400 -0.019 0.000 0.824 219 E CB -0.092 29.610 29.700 0.002 0.000 0.756 219 E HN 0.475 nan 8.360 nan 0.000 0.477 220 R N 0.627 121.122 120.500 -0.008 0.000 2.090 220 R HA -0.097 4.227 4.340 -0.027 0.000 0.228 220 R C 2.087 178.419 176.300 0.053 0.000 1.110 220 R CA 0.782 56.892 56.100 0.016 0.000 0.973 220 R CB 0.067 30.369 30.300 0.003 0.000 0.869 220 R HN 0.094 nan 8.270 nan 0.000 0.440 221 I N 0.645 121.216 120.570 0.002 0.000 2.361 221 I HA -0.178 3.976 4.170 -0.027 0.000 0.251 221 I C 2.148 178.249 176.117 -0.027 0.000 1.133 221 I CA 1.040 62.382 61.300 0.071 0.000 1.413 221 I CB -0.703 37.315 38.000 0.029 0.000 1.073 221 I HN 0.055 nan 8.210 nan 0.000 0.424 222 V N 0.424 120.202 119.914 -0.228 0.000 2.951 222 V HA -0.143 3.961 4.120 -0.027 0.000 0.255 222 V C 2.427 178.331 176.094 -0.317 0.000 1.088 222 V CA 1.370 63.387 62.300 -0.471 0.000 1.109 222 V CB -0.679 30.878 31.823 -0.444 0.000 0.724 222 V HN 0.393 nan 8.190 nan 0.000 0.471 223 T N 1.488 115.934 114.554 -0.181 0.000 2.635 223 T HA -0.143 4.191 4.350 -0.027 0.000 0.267 223 T C 0.036 174.562 174.700 -0.291 0.000 1.040 223 T CA 2.246 64.227 62.100 -0.198 0.000 1.156 223 T CB -1.330 67.498 68.868 -0.066 0.000 0.863 223 T HN 0.494 nan 8.240 nan 0.000 0.430 224 P HA -0.041 nan 4.420 nan 0.000 0.220 224 P C 1.282 178.421 177.300 -0.268 0.000 1.148 224 P CA 1.161 64.110 63.100 -0.253 0.000 0.803 224 P CB -0.067 31.455 31.700 -0.298 0.000 0.782 225 R N -1.144 119.189 120.500 -0.279 0.000 2.090 225 R HA 0.093 4.417 4.340 -0.027 0.000 0.228 225 R C 2.607 178.732 176.300 -0.292 0.000 1.110 225 R CA 0.986 56.936 56.100 -0.250 0.000 0.973 225 R CB -0.539 29.595 30.300 -0.277 0.000 0.869 225 R HN 0.146 nan 8.270 nan 0.000 0.440 226 M N 0.354 119.700 119.600 -0.423 0.000 2.132 226 M HA -0.072 4.392 4.480 -0.027 0.000 0.263 226 M C 2.439 178.319 176.300 -0.699 0.000 1.065 226 M CA 1.477 56.456 55.300 -0.534 0.000 1.122 226 M CB -0.727 31.454 32.600 -0.698 0.000 1.365 226 M HN 0.200 nan 8.290 nan 0.000 0.411 227 A N 0.562 122.886 122.820 -0.826 0.000 1.858 227 A HA -0.149 4.155 4.320 -0.027 0.000 0.216 227 A C 2.221 179.698 177.584 -0.179 0.000 1.190 227 A CA 1.402 53.115 52.037 -0.538 0.000 0.617 227 A CB -1.013 17.776 19.000 -0.351 0.000 0.827 227 A HN 0.463 nan 8.150 nan 0.000 0.443 228 L N -0.676 120.456 121.223 -0.151 0.000 2.083 228 L HA -0.168 4.156 4.340 -0.027 0.000 0.209 228 L C 2.775 179.641 176.870 -0.006 0.000 1.083 228 L CA 1.737 56.552 54.840 -0.041 0.000 0.752 228 L CB -0.873 41.168 42.059 -0.029 0.000 0.899 228 L HN 0.365 nan 8.230 nan 0.000 0.433 229 T N -0.193 114.333 114.554 -0.047 0.000 2.746 229 T HA -0.151 4.182 4.350 -0.027 0.000 0.267 229 T C 2.011 176.749 174.700 0.062 0.000 1.039 229 T CA 1.278 63.377 62.100 -0.001 0.000 1.142 229 T CB -0.198 68.646 68.868 -0.039 0.000 0.866 229 T HN 0.451 nan 8.240 nan 0.000 0.444 230 A N 1.383 124.237 122.820 0.056 0.000 1.930 230 A HA 0.200 4.503 4.320 -0.027 0.000 0.217 230 A C 2.632 180.320 177.584 0.174 0.000 1.175 230 A CA 1.737 53.867 52.037 0.156 0.000 0.627 230 A CB -1.055 18.092 19.000 0.244 0.000 0.815 230 A HN 0.497 nan 8.150 nan 0.000 0.443 231 A N 0.100 122.985 122.820 0.109 0.000 1.858 231 A HA -0.193 4.111 4.320 -0.027 0.000 0.216 231 A C 1.906 179.540 177.584 0.083 0.000 1.190 231 A CA 1.703 53.790 52.037 0.084 0.000 0.617 231 A CB -0.635 18.405 19.000 0.067 0.000 0.827 231 A HN 0.627 nan 8.150 nan 0.000 0.443 232 E N -1.622 118.624 120.200 0.076 0.000 2.085 232 E HA -0.233 4.101 4.350 -0.027 0.000 0.194 232 E C 1.895 178.556 176.600 0.101 0.000 0.994 232 E CA 1.536 57.949 56.400 0.021 0.000 0.801 232 E CB -0.380 29.295 29.700 -0.041 0.000 0.743 232 E HN 0.787 nan 8.360 nan 0.000 0.453 233 Y N 1.586 121.916 120.300 0.051 0.000 2.097 233 Y HA -0.231 4.303 4.550 -0.027 0.000 0.282 233 Y C 1.949 177.931 175.900 0.136 0.000 1.152 233 Y CA 1.535 59.694 58.100 0.099 0.000 1.136 233 Y CB -0.333 38.174 38.460 0.079 0.000 0.975 233 Y HN -0.070 nan 8.280 nan 0.000 0.498 234 L N -0.196 121.025 121.223 -0.003 0.000 2.083 234 L HA -0.210 4.114 4.340 -0.027 0.000 0.209 234 L C 2.780 179.611 176.870 -0.066 0.000 1.083 234 L CA 1.221 56.000 54.840 -0.101 0.000 0.752 234 L CB -0.954 41.092 42.059 -0.022 0.000 0.899 234 L HN 0.376 nan 8.230 nan 0.000 0.433 235 A N -1.121 121.688 122.820 -0.018 0.000 1.897 235 A HA -0.239 4.065 4.320 -0.027 0.000 0.215 235 A C 2.149 179.739 177.584 0.009 0.000 1.181 235 A CA 1.404 53.437 52.037 -0.007 0.000 0.620 235 A CB -0.669 18.346 19.000 0.026 0.000 0.821 235 A HN 0.405 nan 8.150 nan 0.000 0.443 236 Y N 0.040 120.252 120.300 -0.146 0.000 2.201 236 Y HA 0.047 4.581 4.550 -0.027 0.000 0.292 236 Y C 2.309 178.092 175.900 -0.195 0.000 1.119 236 Y CA 1.790 59.795 58.100 -0.158 0.000 1.127 236 Y CB -0.296 38.072 38.460 -0.154 0.000 1.019 236 Y HN 0.331 nan 8.280 nan 0.000 0.514 237 E N -0.815 119.198 120.200 -0.312 0.000 2.107 237 E HA -0.135 4.199 4.350 -0.027 0.000 0.191 237 E C 0.945 177.146 176.600 -0.665 0.000 0.982 237 E CA 1.628 57.702 56.400 -0.542 0.000 0.809 237 E CB -0.131 29.156 29.700 -0.688 0.000 0.756 237 E HN 0.557 nan 8.360 nan 0.000 0.459 238 H N -1.776 117.070 119.070 -0.374 0.000 2.528 238 H HA 0.384 4.924 4.556 -0.027 0.000 0.282 238 H C 0.326 175.538 175.328 -0.193 0.000 1.097 238 H CA 0.262 56.156 56.048 -0.258 0.000 1.121 238 H CB 0.818 30.434 29.762 -0.243 0.000 1.590 238 H HN 0.165 nan 8.280 nan 0.000 0.553 239 G N 1.559 110.277 108.800 -0.136 0.000 2.386 239 G HA2 -0.330 3.613 3.960 -0.027 0.000 0.295 239 G HA3 -0.330 3.613 3.960 -0.027 0.000 0.295 239 G C -0.053 174.759 174.900 -0.147 0.000 0.979 239 G CA 0.443 45.462 45.100 -0.134 0.000 1.193 239 G HN 0.326 nan 8.290 nan 0.000 0.508 240 M N 0.043 119.566 119.600 -0.128 0.000 2.664 240 M HA 0.428 4.892 4.480 -0.027 0.000 0.314 240 M C -0.134 176.081 176.300 -0.140 0.000 1.200 240 M CA -0.939 54.285 55.300 -0.127 0.000 0.916 240 M CB 1.775 34.338 32.600 -0.062 0.000 1.717 240 M HN 0.173 nan 8.290 nan 0.000 0.470 241 H N 1.563 120.684 119.070 0.086 0.000 2.640 241 H HA 0.421 4.961 4.556 -0.026 0.000 0.297 241 H C -1.097 174.241 175.328 0.017 0.000 1.073 241 H CA -0.251 55.876 56.048 0.131 0.000 1.305 241 H CB 0.568 30.482 29.762 0.253 0.000 1.404 241 H HN 0.283 nan 8.280 nan 0.000 0.459 242 V N 5.391 125.353 119.914 0.080 0.000 2.435 242 V HA 0.123 4.227 4.120 -0.027 0.000 0.290 242 V C 0.039 176.120 176.094 -0.022 0.000 1.030 242 V CA -0.880 61.364 62.300 -0.093 0.000 0.881 242 V CB 2.021 33.821 31.823 -0.039 0.000 0.983 242 V HN 0.394 nan 8.190 nan 0.000 0.445 243 L N 6.777 127.924 121.223 -0.126 0.000 2.280 243 L HA 0.636 4.960 4.340 -0.027 0.000 0.287 243 L C -0.429 176.460 176.870 0.031 0.000 1.023 243 L CA 0.068 54.933 54.840 0.042 0.000 0.819 243 L CB 1.547 43.716 42.059 0.184 0.000 1.212 243 L HN 0.450 nan 8.230 nan 0.000 0.420 244 V N 7.002 126.948 119.914 0.053 0.000 2.370 244 V HA 0.450 4.554 4.120 -0.027 0.000 0.283 244 V C 0.218 176.320 176.094 0.014 0.000 1.023 244 V CA -0.402 61.920 62.300 0.036 0.000 0.857 244 V CB 1.205 33.046 31.823 0.031 0.000 0.985 244 V HN 0.602 nan 8.190 nan 0.000 0.443 245 I N 6.235 126.794 120.570 -0.018 0.000 2.354 245 I HA 0.464 4.618 4.170 -0.027 0.000 0.292 245 I C -0.975 174.980 176.117 -0.270 0.000 0.989 245 I CA -0.510 60.727 61.300 -0.104 0.000 1.188 245 I CB 1.647 39.624 38.000 -0.039 0.000 1.342 245 I HN 0.376 nan 8.210 nan 0.000 0.457 246 L N 5.788 126.869 121.223 -0.236 0.000 2.349 246 L HA 0.595 4.919 4.340 -0.027 0.000 0.278 246 L C -0.065 176.658 176.870 -0.244 0.000 0.996 246 L CA -0.153 54.533 54.840 -0.257 0.000 0.825 246 L CB 1.927 43.867 42.059 -0.198 0.000 1.243 246 L HN 0.512 nan 8.230 nan 0.000 0.412 247 T N 0.764 115.174 114.554 -0.240 0.000 3.011 247 T HA 0.546 4.879 4.350 -0.027 0.000 0.303 247 T C -1.869 172.810 174.700 -0.034 0.000 0.997 247 T CA -0.521 61.504 62.100 -0.124 0.000 1.007 247 T CB 1.004 69.832 68.868 -0.067 0.000 1.017 247 T HN 0.615 nan 8.240 nan 0.000 0.443 248 D N 5.375 125.774 120.400 -0.002 0.000 2.629 248 D HA 0.329 4.953 4.640 -0.027 0.000 0.250 248 D C 1.574 177.850 176.300 -0.039 0.000 1.126 248 D CA -0.953 53.014 54.000 -0.055 0.000 0.852 248 D CB 0.785 41.551 40.800 -0.057 0.000 1.335 248 D HN 0.339 nan 8.370 nan 0.000 0.518 249 I N 2.553 123.067 120.570 -0.094 0.000 2.141 249 I HA -0.366 3.788 4.170 -0.027 0.000 0.243 249 I C 1.967 178.127 176.117 0.071 0.000 1.035 249 I CA 1.612 62.895 61.300 -0.029 0.000 1.302 249 I CB -1.679 36.235 38.000 -0.143 0.000 1.006 249 I HN 0.542 nan 8.210 nan 0.000 0.413 250 T N 1.631 116.174 114.554 -0.018 0.000 2.680 250 T HA -0.216 4.118 4.350 -0.027 0.000 0.268 250 T C 1.650 176.361 174.700 0.017 0.000 1.033 250 T CA 1.867 63.962 62.100 -0.008 0.000 1.152 250 T CB -0.377 68.450 68.868 -0.069 0.000 0.859 250 T HN 0.347 nan 8.240 nan 0.000 0.452 251 N N 0.174 118.888 118.700 0.023 0.000 2.244 251 N HA -0.057 4.667 4.740 -0.027 0.000 0.183 251 N C 1.565 177.095 175.510 0.032 0.000 1.016 251 N CA 0.876 53.938 53.050 0.020 0.000 0.866 251 N CB -0.489 38.019 38.487 0.034 0.000 0.980 251 N HN 0.561 nan 8.380 nan 0.000 0.430 252 Y N 1.693 121.975 120.300 -0.029 0.000 2.181 252 Y HA -0.101 4.433 4.550 -0.027 0.000 0.288 252 Y C 2.291 178.188 175.900 -0.006 0.000 1.146 252 Y CA 1.735 59.824 58.100 -0.019 0.000 1.164 252 Y CB -0.391 38.058 38.460 -0.018 0.000 0.982 252 Y HN 0.055 nan 8.280 nan 0.000 0.515 253 A N 0.416 123.267 122.820 0.052 0.000 1.972 253 A HA -0.148 4.156 4.320 -0.027 0.000 0.219 253 A C 2.039 179.565 177.584 -0.097 0.000 1.169 253 A CA 1.714 53.741 52.037 -0.018 0.000 0.635 253 A CB -0.527 18.527 19.000 0.090 0.000 0.810 253 A HN 0.579 nan 8.150 nan 0.000 0.446 254 E N -0.101 120.047 120.200 -0.088 0.000 2.150 254 E HA -0.085 4.249 4.350 -0.027 0.000 0.193 254 E C 2.216 178.738 176.600 -0.130 0.000 0.985 254 E CA 1.118 57.453 56.400 -0.108 0.000 0.814 254 E CB -0.369 29.260 29.700 -0.117 0.000 0.752 254 E HN 0.612 nan 8.360 nan 0.000 0.466 255 A N 1.026 123.745 122.820 -0.167 0.000 1.930 255 A HA -0.059 4.245 4.320 -0.027 0.000 0.215 255 A C 2.193 179.670 177.584 -0.178 0.000 1.176 255 A CA 0.531 52.471 52.037 -0.162 0.000 0.632 255 A CB -0.395 18.501 19.000 -0.174 0.000 0.819 255 A HN 0.195 nan 8.150 nan 0.000 0.445 256 L N 1.118 122.172 121.223 -0.283 0.000 2.046 256 L HA -0.170 4.154 4.340 -0.027 0.000 0.208 256 L C 2.582 179.399 176.870 -0.087 0.000 1.077 256 L CA 2.458 57.164 54.840 -0.222 0.000 0.747 256 L CB -0.527 41.343 42.059 -0.316 0.000 0.896 256 L HN 0.572 nan 8.230 nan 0.000 0.432 257 R N -0.942 119.519 120.500 -0.066 0.000 2.285 257 R HA -0.105 4.219 4.340 -0.027 0.000 0.213 257 R C 1.161 177.465 176.300 0.008 0.000 1.068 257 R CA 1.295 57.393 56.100 -0.003 0.000 1.004 257 R CB -0.514 29.806 30.300 0.033 0.000 0.873 257 R HN 0.528 nan 8.270 nan 0.000 0.467 258 Q N 0.071 119.861 119.800 -0.017 0.000 2.155 258 Q HA 0.259 4.583 4.340 -0.027 0.000 0.220 258 Q C -0.165 175.835 176.000 -0.000 0.000 0.819 258 Q CA -0.280 55.521 55.803 -0.004 0.000 1.032 258 Q CB 0.936 29.665 28.738 -0.016 0.000 1.151 258 Q HN 0.221 nan 8.270 nan 0.000 0.487 259 M N 0.239 119.844 119.600 0.008 0.000 2.404 259 M HA 0.426 4.890 4.480 -0.027 0.000 0.338 259 M C 0.625 176.975 176.300 0.084 0.000 1.150 259 M CA 0.657 55.976 55.300 0.032 0.000 1.016 259 M CB 0.883 33.493 32.600 0.017 0.000 1.672 259 M HN 0.338 nan 8.290 nan 0.000 0.448 260 G N 3.604 112.468 108.800 0.107 0.000 2.634 260 G HA2 -0.325 3.619 3.960 -0.027 0.000 0.309 260 G HA3 -0.325 3.619 3.960 -0.027 0.000 0.309 260 G C 0.551 175.586 174.900 0.224 0.000 1.265 260 G CA 0.993 46.211 45.100 0.196 0.000 0.998 260 G HN 1.333 nan 8.290 nan 0.000 0.551 261 A N -0.124 122.872 122.820 0.294 0.000 2.235 261 A HA 0.551 4.855 4.320 -0.027 0.000 0.208 261 A C 2.525 180.137 177.584 0.047 0.000 1.172 261 A CA 1.880 54.051 52.037 0.222 0.000 0.786 261 A CB -0.514 18.647 19.000 0.270 0.000 0.804 261 A HN 2.115 nan 8.150 nan 0.000 0.479 262 A N -0.579 122.241 122.820 -0.000 0.000 2.251 262 A HA 0.200 4.504 4.320 -0.027 0.000 0.209 262 A C 1.218 178.807 177.584 0.008 0.000 1.187 262 A CA -0.204 51.774 52.037 -0.098 0.000 0.823 262 A CB -0.297 18.593 19.000 -0.182 0.000 0.846 262 A HN 0.430 nan 8.150 nan 0.000 0.486 263 R N 1.388 121.899 120.500 0.019 0.000 2.458 263 R HA 0.023 4.347 4.340 -0.027 0.000 0.303 263 R C -0.068 176.243 176.300 0.019 0.000 1.013 263 R CA 0.389 56.497 56.100 0.014 0.000 1.026 263 R CB -0.215 30.078 30.300 -0.013 0.000 0.948 263 R HN 0.495 nan 8.270 nan 0.000 0.417 264 N N 1.647 120.367 118.700 0.034 0.000 2.713 264 N HA -0.194 4.530 4.740 -0.027 0.000 0.251 264 N C -1.078 174.463 175.510 0.052 0.000 1.117 264 N CA 1.322 54.394 53.050 0.035 0.000 0.770 264 N CB -0.432 38.063 38.487 0.013 0.000 1.137 264 N HN 0.634 nan 8.380 nan 0.000 0.566 265 E N 0.224 120.476 120.200 0.087 0.000 2.214 265 E HA 0.507 4.841 4.350 -0.027 0.000 0.274 265 E C 0.145 176.847 176.600 0.170 0.000 0.977 265 E CA -0.684 55.798 56.400 0.136 0.000 0.827 265 E CB 2.097 31.903 29.700 0.176 0.000 1.130 265 E HN -0.082 nan 8.360 nan 0.000 0.394 266 V N 3.556 123.531 119.914 0.102 0.000 2.435 266 V HA 0.265 4.369 4.120 -0.027 0.000 0.290 266 V C -2.228 173.696 176.094 -0.284 0.000 1.030 266 V CA -2.155 60.126 62.300 -0.032 0.000 0.881 266 V CB 1.464 33.264 31.823 -0.038 0.000 0.983 266 V HN 0.464 nan 8.190 nan 0.000 0.445 267 P HA 0.217 nan 4.420 nan 0.000 0.265 267 P C 1.020 178.030 177.300 -0.485 0.000 1.193 267 P CA 1.426 63.808 63.100 -1.196 0.000 0.765 267 P CB 0.671 31.957 31.700 -0.690 0.000 0.823 268 G N 2.092 110.678 108.800 -0.356 0.000 2.253 268 G HA2 -0.268 3.676 3.960 -0.027 0.000 0.251 268 G HA3 -0.268 3.676 3.960 -0.027 0.000 0.251 268 G C 0.483 175.344 174.900 -0.064 0.000 0.998 268 G CA -0.173 44.852 45.100 -0.126 0.000 0.621 268 G HN 0.537 nan 8.290 nan 0.000 0.524 269 R N -0.173 120.286 120.500 -0.069 0.000 2.527 269 R HA 0.634 4.958 4.340 -0.027 0.000 0.243 269 R C 0.662 176.990 176.300 0.047 0.000 1.206 269 R CA -0.815 55.281 56.100 -0.007 0.000 1.134 269 R CB 0.583 30.878 30.300 -0.009 0.000 1.347 269 R HN 0.192 nan 8.270 nan 0.000 0.580 270 R N -0.265 120.263 120.500 0.046 0.000 2.340 270 R HA 0.194 4.518 4.340 -0.027 0.000 0.300 270 R C 0.241 176.586 176.300 0.076 0.000 1.069 270 R CA 1.114 57.249 56.100 0.059 0.000 0.984 270 R CB 0.712 31.035 30.300 0.038 0.000 1.003 270 R HN 0.900 nan 8.270 nan 0.000 0.459 271 G N 2.836 111.689 108.800 0.089 0.000 2.218 271 G HA2 -0.293 3.650 3.960 -0.027 0.000 0.216 271 G HA3 -0.293 3.650 3.960 -0.027 0.000 0.216 271 G C -0.567 174.397 174.900 0.107 0.000 0.994 271 G CA -0.096 45.054 45.100 0.084 0.000 0.637 271 G HN 0.624 nan 8.290 nan 0.000 0.505 272 Y N 4.832 125.126 120.300 -0.011 0.000 2.531 272 Y HA 0.480 5.014 4.550 -0.027 0.000 0.347 272 Y C -1.372 174.479 175.900 -0.081 0.000 1.024 272 Y CA -2.062 56.014 58.100 -0.040 0.000 1.306 272 Y CB 0.651 39.105 38.460 -0.010 0.000 1.149 272 Y HN 0.149 nan 8.280 nan 0.000 0.527 273 P HA -0.034 nan 4.420 nan 0.000 0.261 273 P C 0.731 177.702 177.300 -0.547 0.000 1.183 273 P CA 0.707 63.495 63.100 -0.521 0.000 0.761 273 P CB 1.053 32.244 31.700 -0.848 0.000 0.785 274 G N 3.611 112.289 108.800 -0.203 0.000 2.469 274 G HA2 -0.309 3.634 3.960 -0.027 0.000 0.220 274 G HA3 -0.309 3.634 3.960 -0.027 0.000 0.220 274 G C 1.186 176.049 174.900 -0.062 0.000 1.136 274 G CA 0.824 45.888 45.100 -0.059 0.000 0.759 274 G HN 0.663 nan 8.290 nan 0.000 0.562 275 Y N -0.781 119.491 120.300 -0.046 0.000 2.403 275 Y HA 0.111 4.645 4.550 -0.027 0.000 0.291 275 Y C 2.424 178.286 175.900 -0.064 0.000 1.143 275 Y CA 0.670 58.741 58.100 -0.048 0.000 1.257 275 Y CB -0.373 38.041 38.460 -0.077 0.000 0.984 275 Y HN 0.052 nan 8.280 nan 0.000 0.550 276 M N -0.643 118.586 119.600 -0.618 0.000 2.446 276 M HA -0.189 4.275 4.480 -0.027 0.000 0.263 276 M C 0.866 177.052 176.300 -0.190 0.000 1.066 276 M CA 1.401 56.404 55.300 -0.494 0.000 1.087 276 M CB -1.067 30.909 32.600 -1.041 0.000 1.406 276 M HN 0.570 nan 8.290 nan 0.000 0.459 277 Y N -0.524 119.783 120.300 0.013 0.000 2.467 277 Y HA 0.008 4.542 4.550 -0.027 0.000 0.250 277 Y C 1.772 177.719 175.900 0.079 0.000 1.155 277 Y CA 0.578 58.742 58.100 0.106 0.000 1.249 277 Y CB 0.458 39.003 38.460 0.143 0.000 1.146 277 Y HN 0.312 nan 8.280 nan 0.000 0.524 278 T N -5.303 109.356 114.554 0.174 0.000 3.003 278 T HA 0.051 4.385 4.350 -0.027 0.000 0.261 278 T C 1.141 175.853 174.700 0.020 0.000 1.003 278 T CA 0.430 62.587 62.100 0.094 0.000 0.917 278 T CB 0.019 68.931 68.868 0.073 0.000 1.084 278 T HN 0.155 nan 8.240 nan 0.000 0.522 279 D N 1.896 122.339 120.400 0.072 0.000 2.104 279 D HA -0.074 4.550 4.640 -0.027 0.000 0.194 279 D C 1.876 178.185 176.300 0.015 0.000 0.994 279 D CA 1.142 55.195 54.000 0.089 0.000 0.830 279 D CB -0.397 40.514 40.800 0.185 0.000 0.959 279 D HN 0.341 nan 8.370 nan 0.000 0.452 280 L N -0.066 121.170 121.223 0.022 0.000 2.131 280 L HA -0.115 4.208 4.340 -0.027 0.000 0.210 280 L C 2.505 179.073 176.870 -0.504 0.000 1.092 280 L CA 0.997 55.822 54.840 -0.025 0.000 0.759 280 L CB -0.419 41.759 42.059 0.198 0.000 0.903 280 L HN 0.137 nan 8.230 nan 0.000 0.435 281 A N -0.148 122.254 122.820 -0.697 0.000 2.015 281 A HA -0.195 4.109 4.320 -0.027 0.000 0.219 281 A C 2.350 179.466 177.584 -0.780 0.000 1.163 281 A CA 1.915 53.138 52.037 -1.358 0.000 0.646 281 A CB -0.835 17.771 19.000 -0.656 0.000 0.806 281 A HN 0.523 nan 8.150 nan 0.000 0.448 282 T N -2.234 112.086 114.554 -0.389 0.000 3.051 282 T HA 0.070 4.404 4.350 -0.027 0.000 0.269 282 T C 1.593 176.156 174.700 -0.228 0.000 1.127 282 T CA 1.253 63.216 62.100 -0.227 0.000 1.107 282 T CB -0.328 68.485 68.868 -0.091 0.000 0.898 282 T HN 0.338 nan 8.240 nan 0.000 0.517 283 L N -0.378 120.656 121.223 -0.314 0.000 2.262 283 L HA 0.193 4.517 4.340 -0.027 0.000 0.197 283 L C 2.491 179.214 176.870 -0.244 0.000 1.073 283 L CA 0.668 55.378 54.840 -0.216 0.000 0.800 283 L CB -0.512 41.465 42.059 -0.137 0.000 0.987 283 L HN 0.346 nan 8.230 nan 0.000 0.470 284 Y N -0.739 119.252 120.300 -0.515 0.000 2.616 284 Y HA 0.003 4.537 4.550 -0.026 0.000 0.296 284 Y C 2.141 177.845 175.900 -0.327 0.000 1.154 284 Y CA 0.179 57.906 58.100 -0.623 0.000 1.325 284 Y CB -0.823 36.956 38.460 -1.135 0.000 1.007 284 Y HN 0.157 nan 8.280 nan 0.000 0.542 285 E N 2.170 122.241 120.200 -0.214 0.000 2.371 285 E HA -0.045 4.289 4.350 -0.027 0.000 0.194 285 E C 0.144 176.576 176.600 -0.279 0.000 1.012 285 E CA 0.173 56.465 56.400 -0.180 0.000 0.860 285 E CB 0.075 29.649 29.700 -0.208 0.000 0.811 285 E HN 0.565 nan 8.360 nan 0.000 0.502 286 R N 0.681 121.056 120.500 -0.208 0.000 3.235 286 R HA 0.454 4.777 4.340 -0.027 0.000 0.232 286 R C -0.491 175.736 176.300 -0.121 0.000 1.475 286 R CA 0.020 56.016 56.100 -0.175 0.000 1.405 286 R CB 0.736 31.055 30.300 0.032 0.000 1.266 286 R HN -0.008 nan 8.270 nan 0.000 0.650 287 A N 0.547 123.114 122.820 -0.422 0.000 2.599 287 A HA 0.798 5.102 4.320 -0.027 0.000 0.294 287 A C -0.575 176.898 177.584 -0.185 0.000 1.055 287 A CA -0.234 51.742 52.037 -0.101 0.000 0.683 287 A CB 1.817 20.808 19.000 -0.014 0.000 1.278 287 A HN 0.624 nan 8.150 nan 0.000 0.412 288 G N -0.122 108.766 108.800 0.147 0.000 2.347 288 G HA2 0.473 4.417 3.960 -0.027 0.000 0.477 288 G HA3 0.473 4.417 3.960 -0.027 0.000 0.477 288 G C -1.036 174.050 174.900 0.310 0.000 1.349 288 G CA -0.612 44.596 45.100 0.178 0.000 1.000 288 G HN 1.150 nan 8.290 nan 0.000 0.605 289 I N 0.962 121.668 120.570 0.227 0.000 2.692 289 I HA 0.334 4.487 4.170 -0.027 0.000 0.284 289 I C 1.480 177.717 176.117 0.200 0.000 1.159 289 I CA -0.232 61.188 61.300 0.201 0.000 1.423 289 I CB 0.650 38.741 38.000 0.152 0.000 1.380 289 I HN 0.810 nan 8.210 nan 0.000 0.580 290 V N 3.815 123.808 119.914 0.131 0.000 2.837 290 V HA 0.426 4.530 4.120 -0.027 0.000 0.310 290 V C 0.419 176.574 176.094 0.101 0.000 1.059 290 V CA -1.308 61.014 62.300 0.038 0.000 1.004 290 V CB 0.794 32.632 31.823 0.025 0.000 1.045 290 V HN 0.648 nan 8.190 nan 0.000 0.465 291 K N 2.037 122.484 120.400 0.079 0.000 2.530 291 K HA 0.343 4.647 4.320 -0.027 0.000 0.280 291 K C 1.225 177.948 176.600 0.205 0.000 1.004 291 K CA 1.234 57.618 56.287 0.162 0.000 1.071 291 K CB 0.014 32.634 32.500 0.201 0.000 0.876 291 K HN 1.426 nan 8.250 nan 0.000 0.487 292 G N 1.817 110.685 108.800 0.114 0.000 2.259 292 G HA2 -0.259 3.685 3.960 -0.027 0.000 0.217 292 G HA3 -0.259 3.685 3.960 -0.027 0.000 0.217 292 G C 0.558 175.491 174.900 0.055 0.000 1.001 292 G CA -0.025 45.113 45.100 0.064 0.000 0.627 292 G HN 1.213 nan 8.290 nan 0.000 0.501 293 A N -1.401 121.466 122.820 0.079 0.000 2.847 293 A HA -0.220 4.084 4.320 -0.027 0.000 0.263 293 A C 1.391 179.020 177.584 0.076 0.000 1.391 293 A CA 2.675 54.764 52.037 0.088 0.000 0.866 293 A CB -1.663 17.385 19.000 0.080 0.000 1.057 293 A HN 1.153 nan 8.150 nan 0.000 0.673 294 K N -0.923 119.494 120.400 0.028 0.000 2.284 294 K HA 0.360 4.664 4.320 -0.027 0.000 0.198 294 K C 1.233 177.734 176.600 -0.166 0.000 1.048 294 K CA 1.424 57.687 56.287 -0.039 0.000 0.987 294 K CB 0.142 32.603 32.500 -0.064 0.000 0.800 294 K HN 0.903 nan 8.250 nan 0.000 0.486 295 G N -1.222 107.515 108.800 -0.103 0.000 3.015 295 G HA2 0.596 4.540 3.960 -0.027 0.000 0.281 295 G HA3 0.596 4.540 3.960 -0.027 0.000 0.281 295 G C -1.205 173.750 174.900 0.092 0.000 1.386 295 G CA -0.290 44.700 45.100 -0.184 0.000 0.959 295 G HN 0.130 nan 8.290 nan 0.000 0.522 296 S N -2.475 113.338 115.700 0.187 0.000 2.611 296 S HA 0.581 5.034 4.470 -0.027 0.000 0.270 296 S C -1.798 172.931 174.600 0.214 0.000 1.131 296 S CA -0.677 57.672 58.200 0.249 0.000 0.826 296 S CB 1.543 64.946 63.200 0.338 0.000 1.095 296 S HN 1.082 nan 8.310 nan 0.000 0.461 297 V N 1.693 121.740 119.914 0.223 0.000 2.444 297 V HA 0.678 4.782 4.120 -0.027 0.000 0.294 297 V C -0.388 175.816 176.094 0.182 0.000 1.022 297 V CA -0.259 62.160 62.300 0.198 0.000 0.850 297 V CB 1.518 33.488 31.823 0.246 0.000 0.992 297 V HN 1.033 nan 8.190 nan 0.000 0.426 298 T N 5.151 119.792 114.554 0.145 0.000 2.823 298 T HA 0.531 4.865 4.350 -0.027 0.000 0.279 298 T C -0.577 174.187 174.700 0.106 0.000 0.998 298 T CA -0.542 61.631 62.100 0.122 0.000 0.994 298 T CB 1.576 70.516 68.868 0.121 0.000 0.960 298 T HN 0.657 nan 8.240 nan 0.000 0.448 299 Q N 1.898 121.759 119.800 0.102 0.000 2.309 299 Q HA 0.590 4.914 4.340 -0.027 0.000 0.264 299 Q C -0.794 175.249 176.000 0.071 0.000 1.008 299 Q CA -0.681 55.178 55.803 0.093 0.000 0.853 299 Q CB 2.414 31.238 28.738 0.142 0.000 1.314 299 Q HN 0.578 nan 8.270 nan 0.000 0.448 300 I N 4.086 124.676 120.570 0.032 0.000 2.698 300 I HA 0.264 4.418 4.170 -0.027 0.000 0.276 300 I C -2.376 173.702 176.117 -0.065 0.000 1.166 300 I CA -1.859 59.446 61.300 0.007 0.000 1.101 300 I CB 1.433 39.453 38.000 0.032 0.000 1.305 300 I HN 0.250 nan 8.210 nan 0.000 0.526 301 P HA 0.343 nan 4.420 nan 0.000 0.286 301 P C -0.667 176.489 177.300 -0.240 0.000 1.261 301 P CA -0.445 62.487 63.100 -0.281 0.000 0.821 301 P CB 2.039 33.361 31.700 -0.629 0.000 1.013 302 I N 3.222 123.654 120.570 -0.230 0.000 2.307 302 I HA 0.213 4.366 4.170 -0.027 0.000 0.289 302 I C 0.322 176.262 176.117 -0.296 0.000 1.021 302 I CA -0.136 61.035 61.300 -0.215 0.000 1.224 302 I CB 0.402 38.306 38.000 -0.161 0.000 1.376 302 I HN 0.123 nan 8.210 nan 0.000 0.470 303 L N 5.557 126.578 121.223 -0.336 0.000 2.297 303 L HA 0.418 4.742 4.340 -0.027 0.000 0.277 303 L C 0.316 176.833 176.870 -0.587 0.000 1.040 303 L CA -0.303 54.292 54.840 -0.408 0.000 0.867 303 L CB 0.869 42.704 42.059 -0.374 0.000 1.244 303 L HN 0.504 nan 8.230 nan 0.000 0.433 304 S N 4.255 119.669 115.700 -0.478 0.000 2.452 304 S HA 0.412 4.866 4.470 -0.027 0.000 0.284 304 S C 0.387 174.786 174.600 -0.336 0.000 1.171 304 S CA -0.812 57.113 58.200 -0.457 0.000 1.064 304 S CB 0.527 63.485 63.200 -0.403 0.000 0.967 304 S HN 0.401 nan 8.310 nan 0.000 0.484 305 M N 7.350 126.754 119.600 -0.327 0.000 2.390 305 M HA 0.161 4.625 4.480 -0.027 0.000 0.353 305 M C -1.981 174.287 176.300 -0.052 0.000 1.623 305 M CA -1.896 53.312 55.300 -0.153 0.000 1.065 305 M CB -0.221 32.374 32.600 -0.008 0.000 2.025 305 M HN 0.490 nan 8.290 nan 0.000 0.461 306 P HA 0.206 nan 4.420 nan 0.000 0.279 306 P C 0.473 177.797 177.300 0.040 0.000 1.239 306 P CA -0.235 62.873 63.100 0.013 0.000 0.789 306 P CB 0.739 32.453 31.700 0.024 0.000 0.933 307 G N 1.463 110.293 108.800 0.050 0.000 3.448 307 G HA2 0.099 4.042 3.960 -0.027 0.000 0.261 307 G HA3 0.099 4.042 3.960 -0.027 0.000 0.261 307 G C -0.261 174.675 174.900 0.059 0.000 1.173 307 G CA -0.316 44.816 45.100 0.053 0.000 0.835 307 G HN 0.586 nan 8.290 nan 0.000 0.534 308 D N -1.281 119.164 120.400 0.076 0.000 2.945 308 D HA 0.204 4.828 4.640 -0.027 0.000 0.369 308 D C 0.021 176.359 176.300 0.063 0.000 1.294 308 D CA -0.563 53.482 54.000 0.075 0.000 0.778 308 D CB 0.740 41.643 40.800 0.171 0.000 1.188 308 D HN -0.073 nan 8.370 nan 0.000 0.479 309 D N 0.126 120.553 120.400 0.046 0.000 2.219 309 D HA -0.007 4.617 4.640 -0.027 0.000 0.205 309 D C 1.743 178.050 176.300 0.013 0.000 0.970 309 D CA 0.786 54.812 54.000 0.042 0.000 0.851 309 D CB 0.286 41.112 40.800 0.044 0.000 0.943 309 D HN 0.410 nan 8.370 nan 0.000 0.488 310 I N -0.082 120.482 120.570 -0.010 0.000 2.277 310 I HA -0.169 3.985 4.170 -0.027 0.000 0.243 310 I C 1.931 178.001 176.117 -0.078 0.000 1.094 310 I CA 1.011 62.291 61.300 -0.033 0.000 1.393 310 I CB -0.152 37.830 38.000 -0.030 0.000 1.078 310 I HN -0.037 nan 8.210 nan 0.000 0.417 311 T N -1.065 113.400 114.554 -0.148 0.000 3.009 311 T HA 0.033 4.366 4.350 -0.027 0.000 0.258 311 T C 0.555 174.991 174.700 -0.440 0.000 1.063 311 T CA 0.858 62.763 62.100 -0.325 0.000 1.139 311 T CB 0.011 68.591 68.868 -0.479 0.000 0.890 311 T HN 0.207 nan 8.240 nan 0.000 0.471 312 H N 1.594 120.669 119.070 0.010 0.000 2.423 312 H HA 0.274 4.814 4.556 -0.027 0.000 0.237 312 H C -2.771 172.564 175.328 0.012 0.000 1.391 312 H CA -2.708 53.346 56.048 0.010 0.000 1.453 312 H CB 0.337 30.105 29.762 0.009 0.000 1.484 312 H HN 0.240 nan 8.280 nan 0.000 0.505 313 P HA 0.091 nan 4.420 nan 0.000 0.271 313 P C 0.422 177.762 177.300 0.068 0.000 1.233 313 P CA 0.065 63.200 63.100 0.058 0.000 0.764 313 P CB 0.818 32.526 31.700 0.013 0.000 0.825 314 I N 1.724 122.332 120.570 0.062 0.000 2.982 314 I HA 0.698 4.852 4.170 -0.027 0.000 0.312 314 I C -2.569 173.559 176.117 0.018 0.000 1.041 314 I CA -3.596 57.732 61.300 0.047 0.000 1.053 314 I CB 0.849 38.878 38.000 0.049 0.000 1.248 314 I HN 0.023 nan 8.210 nan 0.000 0.471 315 P HA 0.043 nan 4.420 nan 0.000 0.268 315 P C -0.888 176.432 177.300 0.034 0.000 1.205 315 P CA 0.032 63.008 63.100 -0.207 0.000 0.771 315 P CB 0.273 31.832 31.700 -0.235 0.000 0.858 316 D N 2.026 122.545 120.400 0.199 0.000 2.531 316 D HA -0.054 4.570 4.640 -0.027 0.000 0.239 316 D C 0.739 177.184 176.300 0.242 0.000 1.144 316 D CA 0.512 54.674 54.000 0.270 0.000 0.869 316 D CB 0.560 41.580 40.800 0.367 0.000 1.160 316 D HN 0.288 nan 8.370 nan 0.000 0.484 317 L N 2.882 124.226 121.223 0.201 0.000 2.592 317 L HA -0.040 4.284 4.340 -0.027 0.000 0.227 317 L C 2.289 179.291 176.870 0.220 0.000 1.127 317 L CA 0.125 55.096 54.840 0.219 0.000 0.884 317 L CB -0.206 41.943 42.059 0.149 0.000 1.065 317 L HN 0.377 nan 8.230 nan 0.000 0.457 318 S N -0.167 115.645 115.700 0.187 0.000 2.442 318 S HA -0.115 4.339 4.470 -0.027 0.000 0.236 318 S C 2.017 176.654 174.600 0.062 0.000 1.007 318 S CA 0.957 59.238 58.200 0.135 0.000 0.965 318 S CB -0.609 62.656 63.200 0.108 0.000 0.773 318 S HN 0.435 nan 8.310 nan 0.000 0.504 319 G N -0.456 108.386 108.800 0.069 0.000 2.470 319 G HA2 -0.132 3.811 3.960 -0.027 0.000 0.220 319 G HA3 -0.132 3.811 3.960 -0.027 0.000 0.220 319 G C 1.059 175.562 174.900 -0.660 0.000 1.121 319 G CA 0.421 45.431 45.100 -0.150 0.000 0.766 319 G HN 0.635 nan 8.290 nan 0.000 0.553 320 Y N 0.266 120.357 120.300 -0.349 0.000 2.546 320 Y HA 0.328 4.861 4.550 -0.027 0.000 0.287 320 Y C 0.771 176.544 175.900 -0.211 0.000 1.158 320 Y CA -0.144 57.761 58.100 -0.325 0.000 1.307 320 Y CB 0.299 38.745 38.460 -0.023 0.000 1.036 320 Y HN 0.021 nan 8.280 nan 0.000 0.532 321 I N 0.915 121.482 120.570 -0.006 0.000 2.361 321 I HA 0.127 4.280 4.170 -0.027 0.000 0.282 321 I C 0.656 176.743 176.117 -0.049 0.000 1.075 321 I CA 0.042 61.352 61.300 0.017 0.000 1.205 321 I CB 0.765 38.803 38.000 0.063 0.000 1.406 321 I HN 0.028 nan 8.210 nan 0.000 0.481 322 T N -0.571 113.945 114.554 -0.063 0.000 2.993 322 T HA 0.212 4.546 4.350 -0.027 0.000 0.260 322 T C 0.814 175.496 174.700 -0.031 0.000 0.939 322 T CA -0.129 61.931 62.100 -0.067 0.000 0.886 322 T CB 0.178 68.978 68.868 -0.113 0.000 1.209 322 T HN 0.456 nan 8.240 nan 0.000 0.518 323 E N 1.256 121.450 120.200 -0.010 0.000 2.734 323 E HA 0.524 4.857 4.350 -0.027 0.000 0.211 323 E C 0.829 177.440 176.600 0.018 0.000 0.991 323 E CA -0.310 56.093 56.400 0.005 0.000 1.065 323 E CB 1.056 30.764 29.700 0.013 0.000 1.047 323 E HN 0.670 nan 8.360 nan 0.000 0.470 324 G N 2.152 110.964 108.800 0.019 0.000 2.466 324 G HA2 -0.063 3.880 3.960 -0.027 0.000 0.316 324 G HA3 -0.063 3.880 3.960 -0.027 0.000 0.316 324 G C -1.422 173.507 174.900 0.049 0.000 1.270 324 G CA -0.481 44.636 45.100 0.028 0.000 0.982 324 G HN 0.134 nan 8.290 nan 0.000 0.506 325 Q N -1.172 118.663 119.800 0.060 0.000 2.721 325 Q HA 0.529 4.853 4.340 -0.027 0.000 0.282 325 Q C -1.762 174.296 176.000 0.096 0.000 0.932 325 Q CA -0.935 54.919 55.803 0.085 0.000 0.816 325 Q CB 0.981 29.779 28.738 0.101 0.000 1.506 325 Q HN 1.137 nan 8.270 nan 0.000 0.399 326 I N 1.955 122.595 120.570 0.117 0.000 2.330 326 I HA 0.368 4.522 4.170 -0.027 0.000 0.289 326 I C -0.045 176.162 176.117 0.151 0.000 1.001 326 I CA -0.918 60.456 61.300 0.123 0.000 1.193 326 I CB 1.346 39.412 38.000 0.109 0.000 1.345 326 I HN 0.435 nan 8.210 nan 0.000 0.461 327 V N 7.418 127.417 119.914 0.141 0.000 2.407 327 V HA 0.291 4.395 4.120 -0.027 0.000 0.278 327 V C 0.318 176.504 176.094 0.155 0.000 1.037 327 V CA -0.668 61.726 62.300 0.156 0.000 0.900 327 V CB 1.927 33.808 31.823 0.097 0.000 0.983 327 V HN 0.405 nan 8.190 nan 0.000 0.459 328 V N 4.863 124.885 119.914 0.179 0.000 2.383 328 V HA 0.678 4.781 4.120 -0.027 0.000 0.275 328 V C 0.514 176.698 176.094 0.150 0.000 1.036 328 V CA -0.307 62.083 62.300 0.150 0.000 0.889 328 V CB 1.344 33.260 31.823 0.155 0.000 0.985 328 V HN 0.976 nan 8.190 nan 0.000 0.459 329 A N 4.642 127.543 122.820 0.135 0.000 2.318 329 A HA 0.573 4.877 4.320 -0.027 0.000 0.324 329 A C 1.039 178.710 177.584 0.145 0.000 1.170 329 A CA -0.665 51.452 52.037 0.133 0.000 0.810 329 A CB 0.816 19.892 19.000 0.126 0.000 1.198 329 A HN 0.887 nan 8.150 nan 0.000 0.484 330 R N 1.413 121.994 120.500 0.135 0.000 2.120 330 R HA -0.146 4.178 4.340 -0.027 0.000 0.234 330 R C 1.655 178.059 176.300 0.174 0.000 1.123 330 R CA 1.901 58.099 56.100 0.164 0.000 0.975 330 R CB -0.022 30.355 30.300 0.128 0.000 0.866 330 R HN 0.938 nan 8.270 nan 0.000 0.446 331 E N 0.633 120.911 120.200 0.129 0.000 2.038 331 E HA -0.234 4.100 4.350 -0.027 0.000 0.195 331 E C 1.906 178.575 176.600 0.114 0.000 1.000 331 E CA 1.630 58.093 56.400 0.106 0.000 0.803 331 E CB -0.107 29.646 29.700 0.088 0.000 0.750 331 E HN 0.439 nan 8.360 nan 0.000 0.448 332 L N -0.219 121.084 121.223 0.133 0.000 2.093 332 L HA -0.158 4.166 4.340 -0.027 0.000 0.208 332 L C 2.704 179.653 176.870 0.131 0.000 1.085 332 L CA 1.311 56.226 54.840 0.124 0.000 0.755 332 L CB -0.557 41.579 42.059 0.128 0.000 0.904 332 L HN 0.285 nan 8.230 nan 0.000 0.435 333 H N 0.690 119.804 119.070 0.073 0.000 2.353 333 H HA -0.116 4.424 4.556 -0.027 0.000 0.300 333 H C 2.339 177.705 175.328 0.062 0.000 1.090 333 H CA 1.678 57.772 56.048 0.076 0.000 1.327 333 H CB 0.133 29.944 29.762 0.082 0.000 1.383 333 H HN 0.084 nan 8.280 nan 0.000 0.508 334 R N 0.084 120.604 120.500 0.034 0.000 2.189 334 R HA -0.009 4.314 4.340 -0.027 0.000 0.218 334 R C 1.841 178.118 176.300 -0.038 0.000 1.074 334 R CA 0.965 57.047 56.100 -0.030 0.000 0.991 334 R CB 0.095 30.421 30.300 0.045 0.000 0.883 334 R HN 0.308 nan 8.270 nan 0.000 0.457 335 K N -0.283 120.113 120.400 -0.006 0.000 2.459 335 K HA 0.039 4.343 4.320 -0.027 0.000 0.193 335 K C 0.670 177.256 176.600 -0.022 0.000 1.030 335 K CA 0.604 56.891 56.287 -0.000 0.000 1.026 335 K CB 0.573 33.090 32.500 0.029 0.000 0.809 335 K HN 0.354 nan 8.250 nan 0.000 0.504 336 G N 1.871 110.633 108.800 -0.063 0.000 2.149 336 G HA2 -0.238 3.705 3.960 -0.027 0.000 0.235 336 G HA3 -0.238 3.705 3.960 -0.027 0.000 0.235 336 G C -0.054 174.844 174.900 -0.004 0.000 1.018 336 G CA -0.277 44.784 45.100 -0.066 0.000 0.728 336 G HN 0.212 nan 8.290 nan 0.000 0.508 337 I N 0.052 120.638 120.570 0.026 0.000 2.359 337 I HA 0.584 4.738 4.170 -0.027 0.000 0.294 337 I C -0.136 176.060 176.117 0.133 0.000 0.987 337 I CA -1.259 60.080 61.300 0.064 0.000 1.225 337 I CB 1.524 39.547 38.000 0.038 0.000 1.366 337 I HN 0.164 nan 8.210 nan 0.000 0.466 338 Y N 9.027 129.354 120.300 0.045 0.000 2.406 338 Y HA 0.541 5.075 4.550 -0.027 0.000 0.340 338 Y C -2.690 173.242 175.900 0.053 0.000 0.975 338 Y CA -2.396 55.753 58.100 0.082 0.000 1.056 338 Y CB 2.299 40.818 38.460 0.097 0.000 1.210 338 Y HN 0.292 nan 8.280 nan 0.000 0.448 339 P HA 0.219 nan 4.420 nan 0.000 0.285 339 P C -2.793 174.327 177.300 -0.300 0.000 1.259 339 P CA -1.966 60.500 63.100 -1.055 0.000 0.794 339 P CB 1.333 32.472 31.700 -0.935 0.000 0.940 340 P HA 0.241 nan 4.420 nan 0.000 0.230 340 P C -0.300 177.034 177.300 0.057 0.000 1.791 340 P CA 0.110 63.238 63.100 0.047 0.000 1.020 340 P CB -0.382 31.419 31.700 0.168 0.000 1.977 341 I N 2.068 122.656 120.570 0.030 0.000 2.321 341 I HA 0.232 4.386 4.170 -0.027 0.000 0.291 341 I C 0.725 176.926 176.117 0.139 0.000 0.998 341 I CA -0.703 60.645 61.300 0.079 0.000 1.227 341 I CB 1.040 39.072 38.000 0.054 0.000 1.368 341 I HN 0.020 nan 8.210 nan 0.000 0.466 342 N N 6.185 124.985 118.700 0.167 0.000 2.437 342 N HA 0.093 4.817 4.740 -0.027 0.000 0.243 342 N C 0.782 176.431 175.510 0.233 0.000 1.041 342 N CA -0.384 52.799 53.050 0.222 0.000 0.940 342 N CB 1.567 40.158 38.487 0.172 0.000 1.133 342 N HN 0.510 nan 8.380 nan 0.000 0.506 343 V N 2.975 123.074 119.914 0.309 0.000 2.759 343 V HA -0.125 3.979 4.120 -0.027 0.000 0.256 343 V C 1.978 178.251 176.094 0.299 0.000 1.080 343 V CA 1.109 63.595 62.300 0.310 0.000 1.101 343 V CB -0.731 31.324 31.823 0.386 0.000 0.698 343 V HN 0.524 nan 8.190 nan 0.000 0.477 344 L N 0.801 122.133 121.223 0.182 0.000 1.989 344 L HA -0.030 4.294 4.340 -0.027 0.000 0.211 344 L C 0.451 177.441 176.870 0.199 0.000 1.071 344 L CA 2.131 57.007 54.840 0.059 0.000 0.749 344 L CB -1.939 40.031 42.059 -0.147 0.000 0.890 344 L HN 0.402 nan 8.230 nan 0.000 0.431 345 P HA 0.047 nan 4.420 nan 0.000 0.255 345 P C 0.342 177.698 177.300 0.093 0.000 1.248 345 P CA 0.344 63.495 63.100 0.085 0.000 0.807 345 P CB 0.355 32.071 31.700 0.027 0.000 1.150 346 S N 0.611 116.398 115.700 0.146 0.000 2.601 346 S HA 0.472 4.926 4.470 -0.027 0.000 0.271 346 S C -0.096 174.580 174.600 0.126 0.000 1.305 346 S CA -0.064 58.216 58.200 0.134 0.000 1.022 346 S CB 0.366 63.664 63.200 0.163 0.000 0.940 346 S HN 0.092 nan 8.310 nan 0.000 0.525 347 L N 1.505 122.779 121.223 0.085 0.000 2.556 347 L HA 0.621 4.945 4.340 -0.027 0.000 0.257 347 L C -1.102 175.796 176.870 0.046 0.000 0.955 347 L CA -0.068 54.803 54.840 0.050 0.000 0.850 347 L CB 2.158 44.228 42.059 0.020 0.000 1.398 347 L HN 0.551 nan 8.230 nan 0.000 0.412 348 S N 3.025 118.744 115.700 0.031 0.000 2.718 348 S HA 0.493 4.947 4.470 -0.027 0.000 0.294 348 S C 0.779 175.383 174.600 0.007 0.000 1.157 348 S CA -0.581 57.638 58.200 0.032 0.000 1.121 348 S CB 0.751 63.980 63.200 0.047 0.000 1.015 348 S HN 0.817 nan 8.310 nan 0.000 0.479 349 R N 2.942 123.444 120.500 0.004 0.000 2.193 349 R HA 0.072 4.396 4.340 -0.027 0.000 0.229 349 R C 1.045 177.340 176.300 -0.008 0.000 1.110 349 R CA 1.189 57.284 56.100 -0.008 0.000 0.988 349 R CB -0.156 30.139 30.300 -0.007 0.000 0.871 349 R HN 0.607 nan 8.270 nan 0.000 0.458 350 L N 0.010 121.234 121.223 0.003 0.000 2.607 350 L HA 0.149 4.473 4.340 -0.027 0.000 0.228 350 L C 2.175 179.045 176.870 0.000 0.000 1.123 350 L CA -0.202 54.641 54.840 0.005 0.000 0.890 350 L CB -0.164 41.906 42.059 0.018 0.000 1.103 350 L HN 0.184 nan 8.230 nan 0.000 0.468 351 M N 0.861 120.456 119.600 -0.007 0.000 2.103 351 M HA -0.297 4.167 4.480 -0.027 0.000 0.255 351 M C 1.750 178.009 176.300 -0.068 0.000 1.074 351 M CA 2.021 57.304 55.300 -0.028 0.000 1.090 351 M CB -0.123 32.450 32.600 -0.044 0.000 1.325 351 M HN 0.338 nan 8.290 nan 0.000 0.403 352 N N 0.148 118.809 118.700 -0.065 0.000 2.430 352 N HA -0.104 4.620 4.740 -0.027 0.000 0.186 352 N C 1.603 177.083 175.510 -0.049 0.000 1.032 352 N CA 1.484 54.491 53.050 -0.072 0.000 0.893 352 N CB -0.339 38.117 38.487 -0.051 0.000 0.957 352 N HN 0.413 nan 8.380 nan 0.000 0.442 353 S N -0.515 115.171 115.700 -0.024 0.000 2.387 353 S HA -0.008 4.446 4.470 -0.027 0.000 0.226 353 S C 1.764 176.365 174.600 0.003 0.000 1.026 353 S CA 1.116 59.314 58.200 -0.003 0.000 0.972 353 S CB -0.141 63.067 63.200 0.013 0.000 0.814 353 S HN 0.517 nan 8.310 nan 0.000 0.477 354 G N 0.973 109.775 108.800 0.004 0.000 3.337 354 G HA2 0.436 4.380 3.960 -0.027 0.000 0.246 354 G HA3 0.436 4.380 3.960 -0.027 0.000 0.246 354 G C 0.322 175.201 174.900 -0.035 0.000 1.131 354 G CA -0.297 44.834 45.100 0.051 0.000 0.773 354 G HN 0.531 nan 8.290 nan 0.000 0.544 355 I N -4.085 116.406 120.570 -0.132 0.000 3.206 355 I HA 0.929 5.083 4.170 -0.027 0.000 0.313 355 I C 0.457 176.490 176.117 -0.140 0.000 1.103 355 I CA -0.720 60.437 61.300 -0.238 0.000 0.985 355 I CB 2.122 39.803 38.000 -0.531 0.000 1.240 355 I HN 0.312 nan 8.210 nan 0.000 0.464 356 G N 1.264 109.995 108.800 -0.114 0.000 2.549 356 G HA2 0.291 4.235 3.960 -0.027 0.000 0.404 356 G HA3 0.291 4.235 3.960 -0.027 0.000 0.404 356 G C -0.361 174.521 174.900 -0.031 0.000 1.292 356 G CA -0.401 44.665 45.100 -0.057 0.000 0.935 356 G HN 1.612 nan 8.290 nan 0.000 0.512 357 A N -0.287 122.534 122.820 0.002 0.000 2.561 357 A HA 0.591 4.895 4.320 -0.027 0.000 0.251 357 A C 2.068 179.663 177.584 0.017 0.000 1.062 357 A CA 2.476 54.526 52.037 0.022 0.000 0.761 357 A CB -0.540 18.489 19.000 0.049 0.000 0.986 357 A HN 2.950 nan 8.150 nan 0.000 0.510 358 G N 2.109 110.920 108.800 0.018 0.000 2.176 358 G HA2 -0.250 3.693 3.960 -0.027 0.000 0.253 358 G HA3 -0.250 3.693 3.960 -0.027 0.000 0.253 358 G C 0.731 175.644 174.900 0.023 0.000 0.979 358 G CA 0.908 46.023 45.100 0.024 0.000 0.641 358 G HN 0.809 nan 8.290 nan 0.000 0.530 359 K N -1.387 119.011 120.400 -0.003 0.000 2.509 359 K HA 0.242 4.546 4.320 -0.027 0.000 0.205 359 K C 2.157 178.700 176.600 -0.096 0.000 1.336 359 K CA 1.158 57.442 56.287 -0.005 0.000 0.912 359 K CB 0.260 32.749 32.500 -0.019 0.000 1.568 359 K HN 0.432 nan 8.250 nan 0.000 0.475 360 T N -1.277 113.175 114.554 -0.170 0.000 2.964 360 T HA 0.356 4.690 4.350 -0.027 0.000 0.161 360 T C -0.082 174.548 174.700 -0.116 0.000 0.859 360 T CA -0.454 61.496 62.100 -0.250 0.000 1.015 360 T CB 0.473 69.165 68.868 -0.293 0.000 2.138 360 T HN -0.010 nan 8.240 nan 0.000 0.367 361 R N 0.672 121.117 120.500 -0.092 0.000 2.643 361 R HA 0.291 4.615 4.340 -0.027 0.000 0.269 361 R C 0.906 177.141 176.300 -0.109 0.000 1.037 361 R CA -0.176 55.871 56.100 -0.088 0.000 0.894 361 R CB 1.669 31.887 30.300 -0.137 0.000 1.238 361 R HN 0.701 nan 8.270 nan 0.000 0.459 362 E N 1.330 121.473 120.200 -0.095 0.000 2.171 362 E HA -0.262 4.072 4.350 -0.027 0.000 0.197 362 E C 0.188 176.533 176.600 -0.424 0.000 0.997 362 E CA 1.897 58.223 56.400 -0.123 0.000 0.810 362 E CB -0.045 29.681 29.700 0.044 0.000 0.738 362 E HN 0.647 nan 8.360 nan 0.000 0.467 363 D N -0.148 119.877 120.400 -0.625 0.000 2.328 363 D HA -0.100 4.524 4.640 -0.027 0.000 0.221 363 D C 1.494 177.599 176.300 -0.326 0.000 1.072 363 D CA 0.085 53.617 54.000 -0.780 0.000 0.850 363 D CB -0.521 39.793 40.800 -0.810 0.000 0.922 363 D HN 0.474 nan 8.370 nan 0.000 0.516 364 H N 0.809 119.690 119.070 -0.315 0.000 2.267 364 H HA -0.170 4.370 4.556 -0.027 0.000 0.297 364 H C 1.936 177.166 175.328 -0.163 0.000 1.080 364 H CA 1.726 57.645 56.048 -0.216 0.000 1.278 364 H CB 0.401 30.041 29.762 -0.202 0.000 1.365 364 H HN -0.066 nan 8.280 nan 0.000 0.489 365 K N 0.755 121.155 120.400 0.001 0.000 2.063 365 K HA -0.107 4.197 4.320 -0.027 0.000 0.208 365 K C 2.193 178.790 176.600 -0.006 0.000 1.048 365 K CA 1.453 57.718 56.287 -0.037 0.000 0.928 365 K CB -0.641 31.832 32.500 -0.045 0.000 0.713 365 K HN 0.394 nan 8.250 nan 0.000 0.442 366 A N -0.105 122.713 122.820 -0.003 0.000 1.877 366 A HA -0.114 4.190 4.320 -0.027 0.000 0.216 366 A C 2.355 179.889 177.584 -0.083 0.000 1.186 366 A CA 1.918 53.969 52.037 0.022 0.000 0.620 366 A CB -0.858 18.240 19.000 0.162 0.000 0.822 366 A HN 0.116 nan 8.150 nan 0.000 0.443 367 V N -0.438 119.362 119.914 -0.190 0.000 2.295 367 V HA -0.229 3.875 4.120 -0.027 0.000 0.246 367 V C 2.818 178.804 176.094 -0.179 0.000 1.049 367 V CA 2.372 64.463 62.300 -0.349 0.000 1.024 367 V CB -0.873 30.657 31.823 -0.489 0.000 0.648 367 V HN 0.657 nan 8.190 nan 0.000 0.447 368 S N -0.378 115.295 115.700 -0.045 0.000 2.359 368 S HA -0.252 4.202 4.470 -0.027 0.000 0.224 368 S C 1.772 176.388 174.600 0.025 0.000 1.035 368 S CA 1.976 60.195 58.200 0.033 0.000 1.018 368 S CB -0.480 62.792 63.200 0.121 0.000 0.876 368 S HN 0.655 nan 8.310 nan 0.000 0.448 369 D N 0.575 120.973 120.400 -0.003 0.000 2.104 369 D HA -0.102 4.522 4.640 -0.027 0.000 0.194 369 D C 2.115 178.429 176.300 0.023 0.000 0.994 369 D CA 1.263 55.265 54.000 0.003 0.000 0.830 369 D CB -0.530 40.264 40.800 -0.011 0.000 0.959 369 D HN 0.413 nan 8.370 nan 0.000 0.452 370 Q N -0.232 119.545 119.800 -0.038 0.000 2.119 370 Q HA 0.005 4.329 4.340 -0.027 0.000 0.201 370 Q C 2.079 178.022 176.000 -0.095 0.000 0.972 370 Q CA 1.125 56.883 55.803 -0.075 0.000 0.847 370 Q CB -0.113 28.535 28.738 -0.151 0.000 0.903 370 Q HN 0.281 nan 8.270 nan 0.000 0.433 371 M N -1.375 118.176 119.600 -0.080 0.000 2.175 371 M HA -0.156 4.308 4.480 -0.027 0.000 0.264 371 M C 1.770 178.027 176.300 -0.072 0.000 1.063 371 M CA 1.449 56.726 55.300 -0.037 0.000 1.119 371 M CB -0.444 32.117 32.600 -0.064 0.000 1.377 371 M HN 0.271 nan 8.290 nan 0.000 0.415 372 Y N 1.122 121.352 120.300 -0.117 0.000 2.114 372 Y HA -0.246 4.287 4.550 -0.029 0.000 0.284 372 Y C 2.530 178.408 175.900 -0.037 0.000 1.143 372 Y CA 1.953 60.010 58.100 -0.073 0.000 1.135 372 Y CB -0.326 38.115 38.460 -0.032 0.000 0.980 372 Y HN 0.174 nan 8.280 nan 0.000 0.499 373 A N 0.036 122.962 122.820 0.177 0.000 1.883 373 A HA -0.163 4.140 4.320 -0.027 0.000 0.217 373 A C 2.456 180.065 177.584 0.042 0.000 1.186 373 A CA 1.948 54.043 52.037 0.097 0.000 0.624 373 A CB -1.761 17.284 19.000 0.075 0.000 0.822 373 A HN 0.606 nan 8.150 nan 0.000 0.444 374 G N -1.981 106.849 108.800 0.051 0.000 2.418 374 G HA2 -0.259 3.685 3.960 -0.027 0.000 0.217 374 G HA3 -0.259 3.685 3.960 -0.027 0.000 0.217 374 G C 1.578 176.659 174.900 0.302 0.000 1.158 374 G CA 1.288 46.475 45.100 0.145 0.000 0.771 374 G HN 0.544 nan 8.290 nan 0.000 0.545 375 Y N 2.135 122.447 120.300 0.020 0.000 2.200 375 Y HA 0.078 4.610 4.550 -0.030 0.000 0.290 375 Y C 2.847 178.647 175.900 -0.166 0.000 1.137 375 Y CA 0.868 58.880 58.100 -0.147 0.000 1.163 375 Y CB -0.586 37.430 38.460 -0.741 0.000 0.988 375 Y HN 0.244 nan 8.280 nan 0.000 0.518 376 A N -0.103 122.523 122.820 -0.322 0.000 1.902 376 A HA -0.197 4.107 4.320 -0.027 0.000 0.217 376 A C 2.155 179.609 177.584 -0.217 0.000 1.181 376 A CA 1.848 53.657 52.037 -0.380 0.000 0.623 376 A CB -0.782 18.023 19.000 -0.324 0.000 0.818 376 A HN 0.506 nan 8.150 nan 0.000 0.443 377 E N -0.003 120.130 120.200 -0.111 0.000 2.051 377 E HA -0.050 4.284 4.350 -0.027 0.000 0.192 377 E C 2.006 178.591 176.600 -0.024 0.000 0.991 377 E CA 1.653 57.988 56.400 -0.109 0.000 0.799 377 E CB -0.818 28.746 29.700 -0.227 0.000 0.748 377 E HN 0.381 nan 8.360 nan 0.000 0.449 378 G N 0.274 109.143 108.800 0.115 0.000 2.442 378 G HA2 -0.297 3.647 3.960 -0.027 0.000 0.219 378 G HA3 -0.297 3.647 3.960 -0.027 0.000 0.219 378 G C 1.687 176.596 174.900 0.014 0.000 1.141 378 G CA 0.863 46.059 45.100 0.161 0.000 0.763 378 G HN 0.193 nan 8.290 nan 0.000 0.554 379 R N -0.049 120.369 120.500 -0.137 0.000 2.092 379 R HA -0.025 4.299 4.340 -0.027 0.000 0.231 379 R C 2.191 178.424 176.300 -0.112 0.000 1.119 379 R CA 1.258 57.248 56.100 -0.184 0.000 0.970 379 R CB -0.233 29.836 30.300 -0.384 0.000 0.864 379 R HN 0.210 nan 8.270 nan 0.000 0.440 380 D N 0.711 121.045 120.400 -0.111 0.000 2.117 380 D HA -0.112 4.512 4.640 -0.027 0.000 0.197 380 D C 1.820 178.092 176.300 -0.046 0.000 0.987 380 D CA 0.956 54.908 54.000 -0.080 0.000 0.829 380 D CB -0.065 40.683 40.800 -0.088 0.000 0.961 380 D HN 0.118 nan 8.370 nan 0.000 0.460 381 L N 0.127 121.333 121.223 -0.028 0.000 2.191 381 L HA -0.099 4.224 4.340 -0.027 0.000 0.212 381 L C 2.370 179.247 176.870 0.012 0.000 1.103 381 L CA 0.797 55.639 54.840 0.002 0.000 0.769 381 L CB -0.174 41.910 42.059 0.042 0.000 0.908 381 L HN -0.016 nan 8.230 nan 0.000 0.438 382 R N -0.258 120.245 120.500 0.005 0.000 2.120 382 R HA -0.107 4.217 4.340 -0.027 0.000 0.234 382 R C 2.354 178.656 176.300 0.002 0.000 1.123 382 R CA 1.177 57.283 56.100 0.011 0.000 0.975 382 R CB -0.508 29.794 30.300 0.004 0.000 0.866 382 R HN 0.430 nan 8.270 nan 0.000 0.446 383 G N 0.900 109.694 108.800 -0.010 0.000 2.394 383 G HA2 -0.213 3.731 3.960 -0.027 0.000 0.215 383 G HA3 -0.213 3.731 3.960 -0.027 0.000 0.215 383 G C 1.289 176.186 174.900 -0.006 0.000 1.165 383 G CA 0.086 45.179 45.100 -0.011 0.000 0.784 383 G HN 0.148 nan 8.290 nan 0.000 0.535 384 L N 0.768 121.987 121.223 -0.007 0.000 2.046 384 L HA 0.077 4.401 4.340 -0.027 0.000 0.208 384 L C 2.741 179.614 176.870 0.006 0.000 1.077 384 L CA 1.364 56.202 54.840 -0.003 0.000 0.747 384 L CB -0.580 41.475 42.059 -0.006 0.000 0.896 384 L HN 0.074 nan 8.230 nan 0.000 0.432 385 V N -0.322 119.600 119.914 0.013 0.000 2.594 385 V HA -0.213 3.891 4.120 -0.027 0.000 0.253 385 V C 2.511 178.614 176.094 0.015 0.000 1.069 385 V CA 1.606 63.917 62.300 0.019 0.000 1.082 385 V CB -0.385 31.455 31.823 0.029 0.000 0.680 385 V HN 0.590 nan 8.190 nan 0.000 0.469 386 A N -0.756 122.070 122.820 0.011 0.000 2.067 386 A HA 0.042 4.346 4.320 -0.027 0.000 0.217 386 A C 2.033 179.621 177.584 0.007 0.000 1.156 386 A CA 1.343 53.385 52.037 0.009 0.000 0.683 386 A CB -0.346 18.658 19.000 0.007 0.000 0.808 386 A HN 0.573 nan 8.150 nan 0.000 0.455 387 I N -0.421 120.151 120.570 0.004 0.000 2.480 387 I HA -0.106 4.048 4.170 -0.027 0.000 0.251 387 I C 1.997 178.116 176.117 0.004 0.000 1.124 387 I CA 1.400 62.702 61.300 0.002 0.000 1.444 387 I CB 0.263 38.263 38.000 -0.001 0.000 1.098 387 I HN 0.292 nan 8.210 nan 0.000 0.428 388 V N -2.525 117.392 119.914 0.006 0.000 3.604 388 V HA 0.601 4.704 4.120 -0.027 0.000 0.277 388 V C 0.707 176.807 176.094 0.010 0.000 1.399 388 V CA 0.166 62.471 62.300 0.007 0.000 1.034 388 V CB -0.265 31.562 31.823 0.006 0.000 0.824 388 V HN 0.398 nan 8.190 nan 0.000 0.439 389 G N 2.361 111.169 108.800 0.013 0.000 2.788 389 G HA2 -0.133 3.811 3.960 -0.027 0.000 0.686 389 G HA3 -0.133 3.811 3.960 -0.027 0.000 0.686 389 G C 0.196 175.108 174.900 0.020 0.000 1.147 389 G CA -0.074 45.035 45.100 0.015 0.000 0.755 389 G HN 0.611 nan 8.290 nan 0.000 0.634 390 K N 0.756 121.170 120.400 0.024 0.000 2.280 390 K HA -0.096 4.208 4.320 -0.027 0.000 0.202 390 K C 1.642 178.260 176.600 0.029 0.000 1.047 390 K CA 1.851 58.156 56.287 0.030 0.000 0.942 390 K CB 0.178 32.697 32.500 0.033 0.000 0.739 390 K HN 0.451 nan 8.250 nan 0.000 0.457 391 E N 1.358 121.572 120.200 0.023 0.000 2.150 391 E HA -0.022 4.312 4.350 -0.027 0.000 0.193 391 E C 1.709 178.322 176.600 0.021 0.000 0.985 391 E CA 1.269 57.682 56.400 0.022 0.000 0.814 391 E CB -0.121 29.590 29.700 0.018 0.000 0.752 391 E HN 0.469 nan 8.360 nan 0.000 0.466 392 A N -0.349 122.482 122.820 0.019 0.000 2.218 392 A HA 0.134 4.438 4.320 -0.027 0.000 0.209 392 A C 0.600 178.196 177.584 0.019 0.000 1.168 392 A CA -0.227 51.820 52.037 0.017 0.000 0.804 392 A CB -0.045 18.963 19.000 0.013 0.000 0.834 392 A HN 0.185 nan 8.150 nan 0.000 0.482 393 L N 1.470 122.708 121.223 0.026 0.000 2.380 393 L HA 0.277 4.601 4.340 -0.027 0.000 0.273 393 L C 1.078 177.969 176.870 0.035 0.000 1.138 393 L CA 0.274 55.133 54.840 0.032 0.000 0.832 393 L CB 0.984 43.069 42.059 0.042 0.000 1.124 393 L HN 0.356 nan 8.230 nan 0.000 0.454 394 S N 2.052 117.773 115.700 0.035 0.000 2.589 394 S HA 0.074 4.527 4.470 -0.027 0.000 0.265 394 S C 0.983 175.614 174.600 0.053 0.000 1.342 394 S CA -0.118 58.104 58.200 0.037 0.000 1.005 394 S CB 0.720 63.939 63.200 0.032 0.000 0.909 394 S HN 0.691 nan 8.310 nan 0.000 0.555 395 E N 0.881 121.110 120.200 0.048 0.000 2.077 395 E HA -0.156 4.178 4.350 -0.027 0.000 0.193 395 E C 2.200 178.845 176.600 0.074 0.000 0.989 395 E CA 1.195 57.625 56.400 0.051 0.000 0.800 395 E CB -0.176 29.545 29.700 0.035 0.000 0.746 395 E HN 0.622 nan 8.360 nan 0.000 0.452 396 R N 0.768 121.319 120.500 0.085 0.000 2.080 396 R HA -0.171 4.153 4.340 -0.027 0.000 0.236 396 R C 1.334 177.777 176.300 0.238 0.000 1.137 396 R CA 2.087 58.274 56.100 0.145 0.000 0.943 396 R CB -0.734 29.637 30.300 0.119 0.000 0.846 396 R HN 0.226 nan 8.270 nan 0.000 0.431 397 D N -0.318 120.179 120.400 0.162 0.000 2.144 397 D HA -0.096 4.528 4.640 -0.027 0.000 0.199 397 D C 1.737 178.159 176.300 0.204 0.000 0.984 397 D CA 1.634 55.735 54.000 0.169 0.000 0.834 397 D CB -0.343 40.501 40.800 0.073 0.000 0.955 397 D HN 0.302 nan 8.370 nan 0.000 0.465 398 T N 1.141 115.786 114.554 0.152 0.000 2.746 398 T HA -0.118 4.216 4.350 -0.027 0.000 0.267 398 T C 1.817 176.629 174.700 0.187 0.000 1.039 398 T CA 0.916 63.102 62.100 0.143 0.000 1.142 398 T CB 0.080 69.010 68.868 0.103 0.000 0.866 398 T HN 0.056 nan 8.240 nan 0.000 0.444 399 K N 0.789 121.288 120.400 0.165 0.000 2.063 399 K HA -0.006 4.298 4.320 -0.027 0.000 0.208 399 K C 1.945 178.649 176.600 0.174 0.000 1.048 399 K CA 1.297 57.650 56.287 0.111 0.000 0.928 399 K CB -0.768 31.689 32.500 -0.072 0.000 0.713 399 K HN 0.391 nan 8.250 nan 0.000 0.442 400 F N 0.891 120.936 119.950 0.158 0.000 2.186 400 F HA -0.129 4.392 4.527 -0.011 0.000 0.299 400 F C 2.289 178.219 175.800 0.216 0.000 1.090 400 F CA 0.520 58.627 58.000 0.179 0.000 1.307 400 F CB -0.499 38.543 39.000 0.069 0.000 1.019 400 F HN -0.065 nan 8.300 nan 0.000 0.489 401 L N 0.492 121.908 121.223 0.321 0.000 2.046 401 L HA -0.206 4.118 4.340 -0.027 0.000 0.208 401 L C 2.066 179.050 176.870 0.190 0.000 1.077 401 L CA 1.939 56.907 54.840 0.213 0.000 0.747 401 L CB -0.686 41.465 42.059 0.153 0.000 0.896 401 L HN 0.147 nan 8.230 nan 0.000 0.432 402 E N -1.307 119.016 120.200 0.205 0.000 2.152 402 E HA -0.235 4.099 4.350 -0.027 0.000 0.192 402 E C 2.052 178.677 176.600 0.041 0.000 0.983 402 E CA 1.247 57.715 56.400 0.114 0.000 0.818 402 E CB -0.345 29.473 29.700 0.196 0.000 0.758 402 E HN 0.566 nan 8.360 nan 0.000 0.467 403 F N 1.848 121.831 119.950 0.055 0.000 2.171 403 F HA -0.192 4.322 4.527 -0.023 0.000 0.300 403 F C 2.253 178.115 175.800 0.105 0.000 1.090 403 F CA 1.331 59.348 58.000 0.027 0.000 1.293 403 F CB -0.107 38.887 39.000 -0.010 0.000 1.013 403 F HN -0.048 nan 8.300 nan 0.000 0.486 404 A N 0.052 122.993 122.820 0.203 0.000 1.933 404 A HA -0.207 4.097 4.320 -0.027 0.000 0.218 404 A C 2.006 179.676 177.584 0.143 0.000 1.175 404 A CA 2.026 54.226 52.037 0.271 0.000 0.628 404 A CB -0.944 18.226 19.000 0.283 0.000 0.814 404 A HN 0.469 nan 8.150 nan 0.000 0.444 405 D N 0.027 120.457 120.400 0.049 0.000 2.117 405 D HA -0.094 4.530 4.640 -0.027 0.000 0.198 405 D C 2.003 178.253 176.300 -0.083 0.000 0.982 405 D CA 1.050 55.053 54.000 0.006 0.000 0.828 405 D CB -0.331 40.464 40.800 -0.007 0.000 0.967 405 D HN 0.447 nan 8.370 nan 0.000 0.464 406 L N -0.011 121.099 121.223 -0.187 0.000 2.046 406 L HA -0.161 4.163 4.340 -0.027 0.000 0.208 406 L C 2.450 179.157 176.870 -0.273 0.000 1.077 406 L CA 0.779 55.471 54.840 -0.247 0.000 0.747 406 L CB -0.402 41.459 42.059 -0.331 0.000 0.896 406 L HN -0.029 nan 8.230 nan 0.000 0.432 407 F N 1.016 120.617 119.950 -0.583 0.000 2.095 407 F HA -0.257 4.251 4.527 -0.032 0.000 0.298 407 F C 2.464 178.067 175.800 -0.328 0.000 1.104 407 F CA 1.859 59.508 58.000 -0.584 0.000 1.232 407 F CB -0.022 38.456 39.000 -0.870 0.000 0.987 407 F HN 0.055 nan 8.300 nan 0.000 0.475 408 E N -0.537 119.576 120.200 -0.146 0.000 2.072 408 E HA -0.236 4.098 4.350 -0.027 0.000 0.191 408 E C 1.667 178.188 176.600 -0.131 0.000 0.985 408 E CA 1.386 57.716 56.400 -0.118 0.000 0.801 408 E CB -0.284 29.451 29.700 0.058 0.000 0.750 408 E HN 0.447 nan 8.360 nan 0.000 0.452 409 D N 0.148 120.483 120.400 -0.109 0.000 2.149 409 D HA -0.094 4.530 4.640 -0.027 0.000 0.201 409 D C 1.592 177.826 176.300 -0.109 0.000 0.972 409 D CA 1.066 55.013 54.000 -0.089 0.000 0.835 409 D CB 0.295 41.053 40.800 -0.070 0.000 0.966 409 D HN -0.131 nan 8.370 nan 0.000 0.476 410 K N -1.581 118.733 120.400 -0.143 0.000 2.350 410 K HA 0.216 4.520 4.320 -0.027 0.000 0.196 410 K C 1.251 177.758 176.600 -0.155 0.000 1.084 410 K CA 0.130 56.343 56.287 -0.125 0.000 0.967 410 K CB -0.073 32.371 32.500 -0.093 0.000 0.950 410 K HN 0.104 nan 8.250 nan 0.000 0.512 411 F N -0.195 119.491 119.950 -0.440 0.000 2.315 411 F HA 0.033 4.545 4.527 -0.024 0.000 0.284 411 F C 1.653 177.131 175.800 -0.537 0.000 1.049 411 F CA 0.530 58.203 58.000 -0.545 0.000 1.323 411 F CB -0.044 38.421 39.000 -0.892 0.000 1.113 411 F HN -0.290 nan 8.300 nan 0.000 0.544 412 V N 1.044 120.694 119.914 -0.440 0.000 2.261 412 V HA -0.186 3.918 4.120 -0.027 0.000 0.246 412 V C 1.369 177.315 176.094 -0.247 0.000 1.047 412 V CA 1.361 63.466 62.300 -0.326 0.000 1.015 412 V CB -0.708 30.963 31.823 -0.254 0.000 0.642 412 V HN 0.099 nan 8.190 nan 0.000 0.446 413 R N 1.901 122.287 120.500 -0.189 0.000 2.449 413 R HA 0.206 4.530 4.340 -0.027 0.000 0.296 413 R C -0.233 176.003 176.300 -0.107 0.000 1.047 413 R CA 0.205 56.242 56.100 -0.106 0.000 1.018 413 R CB 0.238 30.502 30.300 -0.061 0.000 0.962 413 R HN 0.746 nan 8.270 nan 0.000 0.428 414 Q N 2.166 121.947 119.800 -0.033 0.000 2.522 414 Q HA 0.414 4.737 4.340 -0.027 0.000 0.285 414 Q C -0.911 175.174 176.000 0.142 0.000 0.982 414 Q CA -1.094 54.704 55.803 -0.009 0.000 0.805 414 Q CB 1.129 29.812 28.738 -0.092 0.000 1.457 414 Q HN 0.622 nan 8.270 nan 0.000 0.394 415 G N -0.001 108.864 108.800 0.110 0.000 2.569 415 G HA2 0.084 4.028 3.960 -0.027 0.000 0.249 415 G HA3 0.084 4.028 3.960 -0.027 0.000 0.249 415 G C -0.460 174.587 174.900 0.244 0.000 1.216 415 G CA -0.477 44.722 45.100 0.166 0.000 0.845 415 G HN 0.830 nan 8.290 nan 0.000 0.568 416 W N 0.976 122.290 121.300 0.023 0.000 2.425 416 W HA -0.030 4.614 4.660 -0.027 0.000 0.277 416 W C 1.614 178.138 176.519 0.007 0.000 1.231 416 W CA 0.834 58.172 57.345 -0.011 0.000 1.248 416 W CB 0.157 29.488 29.460 -0.215 0.000 1.117 416 W HN 0.565 nan 8.180 nan 0.000 0.568 417 N N -0.304 118.416 118.700 0.033 0.000 2.214 417 N HA 0.009 4.733 4.740 -0.027 0.000 0.214 417 N C -0.590 174.865 175.510 -0.091 0.000 1.132 417 N CA -0.073 52.910 53.050 -0.112 0.000 0.856 417 N CB 0.189 38.676 38.487 0.000 0.000 1.020 417 N HN 0.067 nan 8.380 nan 0.000 0.509 418 E N 1.164 121.330 120.200 -0.057 0.000 2.081 418 E HA 0.116 4.449 4.350 -0.027 0.000 0.281 418 E C -0.959 175.587 176.600 -0.089 0.000 0.986 418 E CA -0.468 55.898 56.400 -0.057 0.000 0.796 418 E CB 0.272 29.955 29.700 -0.029 0.000 1.085 418 E HN 0.041 nan 8.360 nan 0.000 0.398 419 N N 4.722 123.364 118.700 -0.098 0.000 2.589 419 N HA 0.130 4.854 4.740 -0.027 0.000 0.232 419 N C -1.189 174.269 175.510 -0.086 0.000 1.015 419 N CA -0.351 52.636 53.050 -0.105 0.000 0.931 419 N CB 0.378 38.798 38.487 -0.112 0.000 1.150 419 N HN 0.412 nan 8.380 nan 0.000 0.512 420 R N 1.002 121.447 120.500 -0.092 0.000 2.340 420 R HA 0.244 4.567 4.340 -0.027 0.000 0.300 420 R C 0.454 176.719 176.300 -0.058 0.000 1.069 420 R CA -0.440 55.609 56.100 -0.085 0.000 0.984 420 R CB 0.568 30.792 30.300 -0.127 0.000 1.003 420 R HN 0.516 nan 8.270 nan 0.000 0.459 421 T N -0.257 114.274 114.554 -0.037 0.000 2.868 421 T HA 0.085 4.419 4.350 -0.027 0.000 0.292 421 T C 1.316 176.019 174.700 0.005 0.000 1.028 421 T CA -0.799 61.300 62.100 -0.002 0.000 1.059 421 T CB 0.806 69.675 68.868 0.001 0.000 0.991 421 T HN 0.508 nan 8.240 nan 0.000 0.531 422 I N 0.826 121.430 120.570 0.057 0.000 2.423 422 I HA -0.092 4.062 4.170 -0.027 0.000 0.254 422 I C 2.016 178.089 176.117 -0.074 0.000 1.151 422 I CA 1.511 62.805 61.300 -0.011 0.000 1.421 422 I CB -0.727 37.233 38.000 -0.066 0.000 1.079 422 I HN 0.783 nan 8.210 nan 0.000 0.431 423 E N 0.519 120.698 120.200 -0.035 0.000 2.072 423 E HA -0.184 4.150 4.350 -0.027 0.000 0.191 423 E C 1.904 178.500 176.600 -0.008 0.000 0.985 423 E CA 1.510 57.898 56.400 -0.021 0.000 0.801 423 E CB -0.304 29.397 29.700 0.002 0.000 0.750 423 E HN 0.512 nan 8.360 nan 0.000 0.452 424 D N -0.037 120.352 120.400 -0.018 0.000 2.097 424 D HA -0.122 4.502 4.640 -0.027 0.000 0.195 424 D C 1.922 178.201 176.300 -0.034 0.000 0.989 424 D CA 1.506 55.491 54.000 -0.024 0.000 0.827 424 D CB -0.557 40.215 40.800 -0.046 0.000 0.966 424 D HN 0.130 nan 8.370 nan 0.000 0.456 425 T N 1.567 116.078 114.554 -0.071 0.000 2.665 425 T HA -0.118 4.216 4.350 -0.027 0.000 0.268 425 T C 2.220 176.953 174.700 0.054 0.000 1.035 425 T CA 0.720 62.763 62.100 -0.096 0.000 1.151 425 T CB -0.326 68.468 68.868 -0.123 0.000 0.862 425 T HN 0.125 nan 8.240 nan 0.000 0.438 426 L N 0.502 121.728 121.223 0.005 0.000 2.093 426 L HA -0.065 4.259 4.340 -0.027 0.000 0.208 426 L C 2.783 179.757 176.870 0.173 0.000 1.085 426 L CA 1.169 56.028 54.840 0.032 0.000 0.755 426 L CB -0.459 41.571 42.059 -0.048 0.000 0.904 426 L HN 0.214 nan 8.230 nan 0.000 0.435 427 E N 1.059 121.352 120.200 0.155 0.000 2.072 427 E HA -0.178 4.156 4.350 -0.027 0.000 0.191 427 E C 2.081 178.789 176.600 0.180 0.000 0.985 427 E CA 1.332 57.846 56.400 0.191 0.000 0.801 427 E CB -0.181 29.582 29.700 0.106 0.000 0.750 427 E HN 0.397 nan 8.360 nan 0.000 0.452 428 I N 0.029 120.676 120.570 0.130 0.000 2.286 428 I HA -0.195 3.959 4.170 -0.027 0.000 0.248 428 I C 2.320 178.560 176.117 0.205 0.000 1.115 428 I CA 1.177 62.556 61.300 0.131 0.000 1.392 428 I CB -0.654 37.389 38.000 0.071 0.000 1.065 428 I HN 0.258 nan 8.210 nan 0.000 0.418 429 G N 0.200 109.146 108.800 0.243 0.000 2.459 429 G HA2 -0.267 3.677 3.960 -0.027 0.000 0.217 429 G HA3 -0.267 3.677 3.960 -0.027 0.000 0.217 429 G C 1.379 176.308 174.900 0.048 0.000 1.183 429 G CA 0.466 45.631 45.100 0.108 0.000 0.776 429 G HN 0.389 nan 8.290 nan 0.000 0.552 430 W N 0.763 122.090 121.300 0.044 0.000 2.342 430 W HA -0.058 4.561 4.660 -0.069 0.000 0.297 430 W C 3.085 179.583 176.519 -0.035 0.000 1.213 430 W CA 0.928 58.266 57.345 -0.013 0.000 1.251 430 W CB 0.108 29.555 29.460 -0.021 0.000 1.136 430 W HN 0.151 nan 8.180 nan 0.000 0.526 431 Q N 0.214 120.155 119.800 0.235 0.000 2.050 431 Q HA -0.186 4.138 4.340 -0.027 0.000 0.202 431 Q C 2.198 178.285 176.000 0.145 0.000 0.980 431 Q CA 2.094 57.984 55.803 0.145 0.000 0.840 431 Q CB -1.181 27.622 28.738 0.109 0.000 0.898 431 Q HN 0.607 nan 8.270 nan 0.000 0.424 432 I N -2.752 117.914 120.570 0.160 0.000 2.439 432 I HA -0.141 4.013 4.170 -0.027 0.000 0.251 432 I C 2.047 178.411 176.117 0.412 0.000 1.139 432 I CA 0.835 62.255 61.300 0.200 0.000 1.438 432 I CB -0.502 37.532 38.000 0.056 0.000 1.085 432 I HN -0.001 nan 8.210 nan 0.000 0.427 433 L N 0.999 122.417 121.223 0.326 0.000 2.191 433 L HA -0.146 4.178 4.340 -0.027 0.000 0.212 433 L C 2.676 179.622 176.870 0.127 0.000 1.103 433 L CA 1.493 56.429 54.840 0.160 0.000 0.769 433 L CB -0.815 41.219 42.059 -0.042 0.000 0.908 433 L HN 0.324 nan 8.230 nan 0.000 0.438 434 T N -1.769 112.867 114.554 0.137 0.000 2.897 434 T HA -0.268 4.066 4.350 -0.027 0.000 0.271 434 T C 1.746 176.547 174.700 0.168 0.000 1.084 434 T CA 1.355 63.530 62.100 0.125 0.000 1.123 434 T CB -0.229 68.683 68.868 0.074 0.000 0.865 434 T HN 0.427 nan 8.240 nan 0.000 0.496 435 H N -0.176 118.959 119.070 0.107 0.000 2.491 435 H HA 0.219 4.769 4.556 -0.010 0.000 0.290 435 H C 0.508 175.840 175.328 0.007 0.000 1.050 435 H CA 0.672 56.772 56.048 0.085 0.000 1.309 435 H CB -0.144 29.705 29.762 0.146 0.000 1.392 435 H HN 0.281 nan 8.280 nan 0.000 0.554 436 L N 1.146 122.330 121.223 -0.064 0.000 2.421 436 L HA 0.319 4.643 4.340 -0.027 0.000 0.263 436 L C -1.972 174.822 176.870 -0.126 0.000 1.122 436 L CA -2.311 52.369 54.840 -0.267 0.000 0.804 436 L CB 0.868 42.624 42.059 -0.505 0.000 1.150 436 L HN 0.071 nan 8.230 nan 0.000 0.457 437 P HA 0.049 nan 4.420 nan 0.000 0.271 437 P C 0.062 177.377 177.300 0.025 0.000 1.220 437 P CA -0.078 63.009 63.100 -0.022 0.000 0.768 437 P CB 0.541 32.245 31.700 0.006 0.000 0.848 438 E N 2.586 122.814 120.200 0.046 0.000 2.171 438 E HA -0.268 4.065 4.350 -0.027 0.000 0.197 438 E C 1.139 177.782 176.600 0.072 0.000 0.997 438 E CA 1.624 58.066 56.400 0.069 0.000 0.810 438 E CB -0.357 29.344 29.700 0.001 0.000 0.738 438 E HN 0.611 nan 8.360 nan 0.000 0.467 439 N N 0.209 118.941 118.700 0.053 0.000 2.521 439 N HA -0.121 4.603 4.740 -0.027 0.000 0.188 439 N C 1.255 176.806 175.510 0.068 0.000 1.146 439 N CA 0.539 53.621 53.050 0.053 0.000 0.893 439 N CB 0.216 38.727 38.487 0.040 0.000 0.975 439 N HN 0.019 nan 8.380 nan 0.000 0.451 440 Q N -0.046 119.804 119.800 0.085 0.000 2.282 440 Q HA 0.261 4.585 4.340 -0.027 0.000 0.206 440 Q C 0.030 176.102 176.000 0.120 0.000 0.878 440 Q CA 0.048 55.930 55.803 0.132 0.000 0.944 440 Q CB 0.593 29.464 28.738 0.222 0.000 1.100 440 Q HN 0.511 nan 8.270 nan 0.000 0.509 441 L N 1.044 122.320 121.223 0.088 0.000 2.583 441 L HA 0.243 4.567 4.340 -0.027 0.000 0.239 441 L C 1.395 178.312 176.870 0.078 0.000 1.347 441 L CA -0.318 54.568 54.840 0.077 0.000 1.246 441 L CB -0.190 41.944 42.059 0.126 0.000 1.496 441 L HN 0.091 nan 8.230 nan 0.000 0.413 442 G N 0.120 108.959 108.800 0.065 0.000 2.679 442 G HA2 -0.121 3.822 3.960 -0.027 0.000 0.212 442 G HA3 -0.121 3.822 3.960 -0.027 0.000 0.212 442 G C 1.553 176.479 174.900 0.044 0.000 1.137 442 G CA 0.007 45.137 45.100 0.050 0.000 0.787 442 G HN 0.320 nan 8.290 nan 0.000 0.534 443 R N -0.268 120.257 120.500 0.043 0.000 2.334 443 R HA 0.314 4.637 4.340 -0.027 0.000 0.216 443 R C 0.197 176.538 176.300 0.068 0.000 0.905 443 R CA -0.083 56.041 56.100 0.039 0.000 1.064 443 R CB 0.203 30.515 30.300 0.020 0.000 1.046 443 R HN 0.337 nan 8.270 nan 0.000 0.508 444 I N 1.451 122.080 120.570 0.098 0.000 2.389 444 I HA 0.120 4.274 4.170 -0.027 0.000 0.288 444 I C 0.040 176.262 176.117 0.176 0.000 0.999 444 I CA -1.048 60.362 61.300 0.182 0.000 1.129 444 I CB 1.819 39.954 38.000 0.225 0.000 1.288 444 I HN -0.211 nan 8.210 nan 0.000 0.444 445 D N 4.393 124.881 120.400 0.147 0.000 2.423 445 D HA -0.079 4.545 4.640 -0.027 0.000 0.238 445 D C 1.002 177.326 176.300 0.041 0.000 1.142 445 D CA 0.544 54.555 54.000 0.019 0.000 0.884 445 D CB 0.891 41.606 40.800 -0.142 0.000 1.199 445 D HN 0.527 nan 8.370 nan 0.000 0.438 446 N N 2.263 120.967 118.700 0.006 0.000 2.094 446 N HA -0.251 4.473 4.740 -0.027 0.000 0.191 446 N C 1.601 177.111 175.510 0.001 0.000 1.023 446 N CA 2.210 55.269 53.050 0.014 0.000 0.857 446 N CB -0.041 38.430 38.487 -0.026 0.000 1.013 446 N HN 0.512 nan 8.380 nan 0.000 0.426 447 K N -0.793 119.554 120.400 -0.089 0.000 2.089 447 K HA -0.252 4.052 4.320 -0.027 0.000 0.210 447 K C 1.651 178.282 176.600 0.051 0.000 1.048 447 K CA 1.710 57.931 56.287 -0.110 0.000 0.926 447 K CB -0.821 31.520 32.500 -0.265 0.000 0.714 447 K HN 0.452 nan 8.250 nan 0.000 0.448 448 Y N 1.082 121.509 120.300 0.212 0.000 2.286 448 Y HA 0.014 4.544 4.550 -0.034 0.000 0.293 448 Y C 2.495 178.613 175.900 0.362 0.000 1.124 448 Y CA 0.105 58.433 58.100 0.380 0.000 1.178 448 Y CB -0.088 38.645 38.460 0.455 0.000 1.010 448 Y HN -0.084 nan 8.280 nan 0.000 0.536 449 I N 0.387 121.246 120.570 0.481 0.000 2.208 449 I HA -0.368 3.785 4.170 -0.027 0.000 0.245 449 I C 2.177 178.426 176.117 0.219 0.000 1.097 449 I CA 1.577 63.130 61.300 0.421 0.000 1.363 449 I CB -0.385 37.824 38.000 0.347 0.000 1.051 449 I HN 0.371 nan 8.210 nan 0.000 0.413 450 Q N 0.203 120.045 119.800 0.070 0.000 2.119 450 Q HA -0.244 4.079 4.340 -0.027 0.000 0.201 450 Q C 2.193 178.166 176.000 -0.045 0.000 0.972 450 Q CA 1.378 57.142 55.803 -0.065 0.000 0.847 450 Q CB -0.079 28.587 28.738 -0.120 0.000 0.903 450 Q HN 0.420 nan 8.270 nan 0.000 0.433 451 K N -0.513 119.849 120.400 -0.064 0.000 2.137 451 K HA -0.071 4.233 4.320 -0.027 0.000 0.202 451 K C 0.954 177.209 176.600 -0.575 0.000 1.052 451 K CA 0.894 57.001 56.287 -0.300 0.000 0.961 451 K CB 0.310 32.609 32.500 -0.334 0.000 0.741 451 K HN 0.162 nan 8.250 nan 0.000 0.452 452 Y N -1.362 118.755 120.300 -0.306 0.000 2.483 452 Y HA 0.136 4.665 4.550 -0.036 0.000 0.258 452 Y C 0.623 175.847 175.900 -1.126 0.000 1.083 452 Y CA -0.495 57.159 58.100 -0.744 0.000 1.283 452 Y CB 0.108 37.986 38.460 -0.969 0.000 1.178 452 Y HN 0.050 nan 8.280 nan 0.000 0.515 453 H N 4.043 122.553 119.070 -0.932 0.000 3.070 453 H HA -0.011 4.550 4.556 0.009 0.000 0.313 453 H C -1.943 173.227 175.328 -0.263 0.000 0.997 453 H CA -1.340 54.384 56.048 -0.541 0.000 1.438 453 H CB 1.305 31.051 29.762 -0.027 0.000 1.455 453 H HN 0.075 nan 8.280 nan 0.000 0.575 454 P HA -0.159 nan 4.420 nan 0.000 0.219 454 P C 0.825 178.163 177.300 0.063 0.000 1.144 454 P CA 1.992 65.074 63.100 -0.030 0.000 0.806 454 P CB 0.174 31.846 31.700 -0.047 0.000 0.771 455 A N -1.718 121.239 122.820 0.228 0.000 2.072 455 A HA -0.086 4.218 4.320 -0.027 0.000 0.216 455 A C 1.328 178.730 177.584 -0.305 0.000 1.156 455 A CA 0.985 52.949 52.037 -0.121 0.000 0.701 455 A CB -0.810 17.986 19.000 -0.340 0.000 0.816 455 A HN 0.233 nan 8.150 nan 0.000 0.458 456 H N -1.345 117.747 119.070 0.037 0.000 2.581 456 H HA 0.309 4.860 4.556 -0.009 0.000 0.275 456 H C 0.479 175.773 175.328 -0.057 0.000 1.126 456 H CA -0.042 55.986 56.048 -0.033 0.000 1.097 456 H CB 0.188 29.914 29.762 -0.060 0.000 1.626 456 H HN 0.455 nan 8.280 nan 0.000 0.565 457 R N 0.000 120.508 120.500 0.013 0.000 2.786 457 R HA 0.000 4.324 4.340 -0.027 0.000 0.208 457 R CA 0.000 56.074 56.100 -0.044 0.000 0.921 457 R CB 0.000 30.243 30.300 -0.096 0.000 0.687 457 R HN 0.000 nan 8.270 nan 0.000 0.535