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 1m1o_1_C DATA FIRST_RESID 3 DATA SEQUENCE PSIVIASAAR TAVGSFNGAF ANTPAHELGA TVISAVLERA GVAAGEVNEV DATA SEQUENCE ILGQVLPAGE GQNPARQAAM KAGVPQEATA WGMNQLAGSG LRAVALGMQQ DATA SEQUENCE IATGDASIIV AGGMESMSMA PHCAHLRGGV KMGDFKMIDT MIKDGLTDAF DATA SEQUENCE YGYHMGTTAE NVAKQWQLSR DEQDAFAVAS QNKAEAAQKD GRFKDEIVPF DATA SEQUENCE IVKGRKGDIT VDADEYIRHG ATLDSMAKLR PAFDKEGTVT AGNASGLNDG DATA SEQUENCE AAAALLMSEA EASRRGIQPL GRIVSWATVG VDPKVMGTGP IPASRKALER DATA SEQUENCE AGWKIGDLDL VEANEAFAAQ ACAVNKDLGW DPSIVNVNGG AIAIGHPIGA DATA SEQUENCE SGARILNTLL FEMKRRGARK GLATLCIGGG MGVAMCIESL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.315 177.300 0.025 0.000 1.155 3 P CA 0.000 63.115 63.100 0.025 0.000 0.800 3 P CB 0.000 31.717 31.700 0.028 0.000 0.726 4 S N 0.581 116.298 115.700 0.028 0.000 3.688 4 S HA -0.071 4.399 4.470 0.001 0.000 0.561 4 S C -0.044 174.571 174.600 0.024 0.000 0.708 4 S CA -0.012 58.205 58.200 0.028 0.000 1.405 4 S CB -1.218 61.999 63.200 0.028 0.000 0.887 4 S HN 0.218 nan 8.310 nan 0.000 0.801 5 I N 4.179 124.763 120.570 0.024 0.000 2.612 5 I HA 0.651 4.821 4.170 0.001 0.000 0.295 5 I C 0.877 177.004 176.117 0.016 0.000 1.011 5 I CA -0.789 60.521 61.300 0.017 0.000 1.326 5 I CB 1.183 39.191 38.000 0.013 0.000 1.427 5 I HN 0.498 nan 8.210 nan 0.000 0.537 6 V N 2.792 122.711 119.914 0.009 0.000 2.823 6 V HA 0.586 4.707 4.120 0.001 0.000 0.312 6 V C -0.263 175.827 176.094 -0.007 0.000 1.072 6 V CA -0.852 61.451 62.300 0.005 0.000 0.937 6 V CB 2.024 33.849 31.823 0.004 0.000 1.013 6 V HN 0.476 nan 8.190 nan 0.000 0.430 7 I N 4.110 124.671 120.570 -0.015 0.000 2.329 7 I HA 0.326 4.497 4.170 0.001 0.000 0.295 7 I C 1.597 177.693 176.117 -0.036 0.000 1.109 7 I CA 0.246 61.529 61.300 -0.029 0.000 1.297 7 I CB 1.114 39.089 38.000 -0.042 0.000 1.433 7 I HN 0.950 nan 8.210 nan 0.000 0.509 8 A N 5.283 128.088 122.820 -0.024 0.000 1.855 8 A HA -0.048 4.272 4.320 0.001 0.000 0.215 8 A C 1.147 178.715 177.584 -0.026 0.000 1.191 8 A CA 1.503 53.528 52.037 -0.020 0.000 0.613 8 A CB -0.109 18.887 19.000 -0.007 0.000 0.829 8 A HN 0.689 nan 8.150 nan 0.000 0.442 9 S N -3.241 112.449 115.700 -0.017 0.000 2.661 9 S HA 0.829 5.299 4.470 0.001 0.000 0.285 9 S C -0.641 173.968 174.600 0.014 0.000 1.138 9 S CA -0.127 58.075 58.200 0.004 0.000 0.855 9 S CB 1.660 64.882 63.200 0.036 0.000 1.136 9 S HN 1.744 nan 8.310 nan 0.000 0.484 10 A N -0.216 122.658 122.820 0.090 0.000 2.594 10 A HA 0.956 5.277 4.320 0.001 0.000 0.296 10 A C -0.778 176.984 177.584 0.298 0.000 1.061 10 A CA -0.335 51.794 52.037 0.153 0.000 0.689 10 A CB 0.824 19.883 19.000 0.098 0.000 1.280 10 A HN 2.241 nan 8.150 nan 0.000 0.406 11 A N 0.928 123.866 122.820 0.198 0.000 2.610 11 A HA 0.990 5.310 4.320 0.001 0.000 0.291 11 A C -0.688 176.952 177.584 0.092 0.000 1.086 11 A CA -0.162 51.962 52.037 0.145 0.000 0.677 11 A CB 1.377 20.430 19.000 0.088 0.000 1.278 11 A HN 2.079 nan 8.150 nan 0.000 0.414 12 R N -0.575 119.957 120.500 0.053 0.000 2.707 12 R HA 0.728 5.069 4.340 0.001 0.000 0.272 12 R C -0.295 176.026 176.300 0.035 0.000 1.011 12 R CA 0.023 56.145 56.100 0.037 0.000 0.893 12 R CB 1.062 31.382 30.300 0.033 0.000 1.233 12 R HN 1.036 nan 8.270 nan 0.000 0.464 13 T N -0.228 114.351 114.554 0.042 0.000 2.802 13 T HA 0.467 4.817 4.350 0.001 0.000 0.305 13 T C 0.888 175.638 174.700 0.084 0.000 1.053 13 T CA -0.163 61.987 62.100 0.084 0.000 1.058 13 T CB 0.815 69.712 68.868 0.048 0.000 0.988 13 T HN 0.791 nan 8.240 nan 0.000 0.539 14 A N 1.422 124.318 122.820 0.128 0.000 2.475 14 A HA 0.487 4.807 4.320 0.001 0.000 0.239 14 A C 0.324 177.959 177.584 0.085 0.000 1.087 14 A CA -0.635 51.441 52.037 0.065 0.000 0.779 14 A CB -0.192 18.843 19.000 0.058 0.000 1.036 14 A HN 0.904 nan 8.150 nan 0.000 0.506 15 V N 0.918 120.825 119.914 -0.011 0.000 2.439 15 V HA 0.540 4.660 4.120 0.001 0.000 0.282 15 V C 1.016 177.054 176.094 -0.094 0.000 1.039 15 V CA 0.049 62.342 62.300 -0.012 0.000 0.913 15 V CB 1.077 32.882 31.823 -0.030 0.000 0.983 15 V HN 1.128 nan 8.190 nan 0.000 0.460 16 G N 2.569 111.287 108.800 -0.137 0.000 2.400 16 G HA2 0.430 4.390 3.960 0.001 0.000 0.301 16 G HA3 0.430 4.390 3.960 0.001 0.000 0.301 16 G C -0.041 174.776 174.900 -0.139 0.000 1.154 16 G CA -0.227 44.689 45.100 -0.305 0.000 0.852 16 G HN 0.637 nan 8.290 nan 0.000 0.511 17 S N -0.109 115.529 115.700 -0.103 0.000 2.593 17 S HA 0.271 4.742 4.470 0.001 0.000 0.269 17 S C 0.017 174.631 174.600 0.024 0.000 1.334 17 S CA -0.560 57.634 58.200 -0.011 0.000 1.015 17 S CB 0.168 63.418 63.200 0.083 0.000 0.912 17 S HN 0.363 nan 8.310 nan 0.000 0.541 18 F N 4.286 124.165 119.950 -0.119 0.000 2.602 18 F HA 0.097 4.624 4.527 0.001 0.000 0.385 18 F C 1.188 176.967 175.800 -0.035 0.000 1.063 18 F CA 0.077 58.032 58.000 -0.075 0.000 1.233 18 F CB -0.475 38.487 39.000 -0.064 0.000 1.067 18 F HN 0.705 nan 8.300 nan 0.000 0.564 19 N N 2.704 121.134 118.700 -0.450 0.000 2.721 19 N HA -0.202 4.538 4.740 0.001 0.000 0.249 19 N C 0.329 175.748 175.510 -0.152 0.000 1.072 19 N CA 0.911 53.753 53.050 -0.347 0.000 0.710 19 N CB -1.358 36.870 38.487 -0.431 0.000 0.993 19 N HN 0.807 nan 8.380 nan 0.000 0.547 20 G N -0.294 108.439 108.800 -0.112 0.000 3.271 20 G HA2 0.598 4.558 3.960 0.001 0.000 0.174 20 G HA3 0.598 4.558 3.960 0.001 0.000 0.174 20 G C 1.145 175.975 174.900 -0.117 0.000 1.385 20 G CA 0.421 45.462 45.100 -0.099 0.000 0.979 20 G HN 0.275 nan 8.290 nan 0.000 0.610 21 A N -0.568 122.124 122.820 -0.213 0.000 1.958 21 A HA -0.013 4.307 4.320 0.001 0.000 0.221 21 A C 1.434 178.991 177.584 -0.044 0.000 1.178 21 A CA 1.734 53.626 52.037 -0.242 0.000 0.642 21 A CB -0.540 18.139 19.000 -0.535 0.000 0.816 21 A HN 0.368 nan 8.150 nan 0.000 0.453 22 F N -1.097 118.809 119.950 -0.073 0.000 2.850 22 F HA 0.529 5.057 4.527 0.000 0.000 0.306 22 F C 1.837 177.573 175.800 -0.107 0.000 1.162 22 F CA -0.972 56.960 58.000 -0.114 0.000 1.327 22 F CB -1.011 37.876 39.000 -0.188 0.000 0.953 22 F HN 0.216 nan 8.300 nan 0.000 0.507 23 A N 0.260 123.108 122.820 0.046 0.000 2.024 23 A HA -0.175 4.145 4.320 0.001 0.000 0.220 23 A C 1.877 179.447 177.584 -0.024 0.000 1.164 23 A CA 1.745 53.758 52.037 -0.039 0.000 0.643 23 A CB -0.326 18.626 19.000 -0.081 0.000 0.806 23 A HN 0.399 nan 8.150 nan 0.000 0.451 24 N N -1.088 117.620 118.700 0.013 0.000 2.170 24 N HA 0.040 4.780 4.740 0.001 0.000 0.222 24 N C -0.696 174.814 175.510 -0.001 0.000 1.218 24 N CA 0.112 53.166 53.050 0.006 0.000 0.889 24 N CB 0.728 39.223 38.487 0.013 0.000 1.083 24 N HN 0.186 nan 8.380 nan 0.000 0.520 25 T N 3.429 117.973 114.554 -0.017 0.000 2.723 25 T HA 0.257 4.608 4.350 0.001 0.000 0.297 25 T C -2.463 172.151 174.700 -0.144 0.000 0.925 25 T CA -1.056 60.977 62.100 -0.111 0.000 1.030 25 T CB 1.473 70.160 68.868 -0.301 0.000 0.905 25 T HN -0.018 nan 8.240 nan 0.000 0.502 26 P HA 0.110 nan 4.420 nan 0.000 0.266 26 P C 0.673 177.859 177.300 -0.190 0.000 1.195 26 P CA -0.119 62.916 63.100 -0.108 0.000 0.768 26 P CB 0.476 32.117 31.700 -0.099 0.000 0.838 27 A N 4.240 127.006 122.820 -0.090 0.000 1.884 27 A HA -0.275 4.045 4.320 0.001 0.000 0.219 27 A C 1.982 179.503 177.584 -0.106 0.000 1.197 27 A CA 2.148 54.127 52.037 -0.098 0.000 0.637 27 A CB -1.881 17.105 19.000 -0.023 0.000 0.827 27 A HN 0.811 nan 8.150 nan 0.000 0.450 28 H N -0.819 118.219 119.070 -0.055 0.000 2.489 28 H HA -0.036 4.520 4.556 0.000 0.000 0.293 28 H C 1.539 176.860 175.328 -0.011 0.000 1.066 28 H CA 1.418 57.446 56.048 -0.034 0.000 1.305 28 H CB -0.415 29.335 29.762 -0.020 0.000 1.386 28 H HN 0.667 nan 8.280 nan 0.000 0.551 29 E N 0.932 120.802 120.200 -0.550 0.000 2.047 29 E HA -0.053 4.297 4.350 0.001 0.000 0.191 29 E C 2.629 179.252 176.600 0.038 0.000 0.987 29 E CA 0.875 57.130 56.400 -0.242 0.000 0.799 29 E CB 0.093 29.677 29.700 -0.195 0.000 0.752 29 E HN 0.430 nan 8.360 nan 0.000 0.449 30 L N 0.492 121.575 121.223 -0.234 0.000 2.083 30 L HA -0.115 4.226 4.340 0.001 0.000 0.209 30 L C 2.576 179.398 176.870 -0.081 0.000 1.083 30 L CA 1.173 55.816 54.840 -0.328 0.000 0.752 30 L CB -0.724 40.998 42.059 -0.561 0.000 0.899 30 L HN 0.215 nan 8.230 nan 0.000 0.433 31 G N -0.188 108.573 108.800 -0.065 0.000 2.433 31 G HA2 -0.266 3.694 3.960 0.001 0.000 0.216 31 G HA3 -0.266 3.694 3.960 0.001 0.000 0.216 31 G C 1.798 176.707 174.900 0.016 0.000 1.186 31 G CA 0.838 45.929 45.100 -0.016 0.000 0.779 31 G HN 0.456 nan 8.290 nan 0.000 0.543 32 A N 0.087 122.928 122.820 0.035 0.000 1.940 32 A HA -0.053 4.267 4.320 0.001 0.000 0.219 32 A C 2.515 180.117 177.584 0.030 0.000 1.176 32 A CA 2.535 54.593 52.037 0.036 0.000 0.631 32 A CB -0.996 18.028 19.000 0.040 0.000 0.814 32 A HN 0.314 nan 8.150 nan 0.000 0.446 33 T N -0.175 114.415 114.554 0.061 0.000 2.746 33 T HA -0.124 4.226 4.350 0.001 0.000 0.267 33 T C 1.976 176.705 174.700 0.048 0.000 1.039 33 T CA 1.980 64.113 62.100 0.055 0.000 1.142 33 T CB -0.603 68.367 68.868 0.170 0.000 0.866 33 T HN 0.646 nan 8.240 nan 0.000 0.444 34 V N -0.318 119.625 119.914 0.048 0.000 2.667 34 V HA 0.035 4.156 4.120 0.001 0.000 0.252 34 V C 2.152 178.260 176.094 0.023 0.000 1.065 34 V CA 1.112 63.432 62.300 0.034 0.000 1.083 34 V CB -0.956 30.881 31.823 0.024 0.000 0.692 34 V HN 0.445 nan 8.190 nan 0.000 0.468 35 I N 0.902 121.481 120.570 0.014 0.000 2.202 35 I HA -0.160 4.010 4.170 0.001 0.000 0.242 35 I C 2.845 178.968 176.117 0.009 0.000 1.091 35 I CA 1.810 63.114 61.300 0.006 0.000 1.368 35 I CB -0.488 37.513 38.000 0.001 0.000 1.058 35 I HN 0.250 nan 8.210 nan 0.000 0.410 36 S N 0.516 116.221 115.700 0.009 0.000 2.382 36 S HA -0.183 4.287 4.470 0.001 0.000 0.228 36 S C 2.222 176.829 174.600 0.012 0.000 1.027 36 S CA 1.346 59.549 58.200 0.005 0.000 0.991 36 S CB -0.335 62.861 63.200 -0.006 0.000 0.823 36 S HN 0.528 nan 8.310 nan 0.000 0.469 37 A N 1.341 124.173 122.820 0.019 0.000 1.851 37 A HA -0.109 4.211 4.320 0.001 0.000 0.216 37 A C 2.431 180.039 177.584 0.040 0.000 1.195 37 A CA 2.016 54.071 52.037 0.030 0.000 0.622 37 A CB -1.202 17.821 19.000 0.038 0.000 0.831 37 A HN 0.626 nan 8.150 nan 0.000 0.444 38 V N -1.956 117.983 119.914 0.042 0.000 2.626 38 V HA -0.130 3.990 4.120 0.001 0.000 0.252 38 V C 2.208 178.320 176.094 0.030 0.000 1.067 38 V CA 1.817 64.144 62.300 0.045 0.000 1.081 38 V CB -0.870 30.976 31.823 0.037 0.000 0.686 38 V HN 0.445 nan 8.190 nan 0.000 0.468 39 L N 0.349 121.584 121.223 0.021 0.000 2.027 39 L HA -0.093 4.247 4.340 0.001 0.000 0.206 39 L C 3.009 179.889 176.870 0.017 0.000 1.074 39 L CA 2.257 57.106 54.840 0.015 0.000 0.745 39 L CB -0.631 41.434 42.059 0.009 0.000 0.898 39 L HN 0.454 nan 8.230 nan 0.000 0.433 40 E N 0.795 121.006 120.200 0.019 0.000 2.208 40 E HA -0.194 4.156 4.350 0.001 0.000 0.193 40 E C 2.160 178.776 176.600 0.027 0.000 0.988 40 E CA 1.013 57.424 56.400 0.019 0.000 0.828 40 E CB 0.141 29.850 29.700 0.015 0.000 0.763 40 E HN 0.420 nan 8.360 nan 0.000 0.478 41 R N -0.245 120.279 120.500 0.039 0.000 2.153 41 R HA 0.084 4.425 4.340 0.001 0.000 0.218 41 R C 2.243 178.569 176.300 0.043 0.000 1.072 41 R CA 0.938 57.070 56.100 0.054 0.000 0.990 41 R CB -0.006 30.346 30.300 0.088 0.000 0.889 41 R HN 0.137 nan 8.270 nan 0.000 0.452 42 A N -0.215 122.624 122.820 0.032 0.000 2.030 42 A HA 0.212 4.532 4.320 0.001 0.000 0.215 42 A C 1.425 179.019 177.584 0.017 0.000 1.164 42 A CA 0.884 52.934 52.037 0.021 0.000 0.697 42 A CB 0.033 19.042 19.000 0.015 0.000 0.827 42 A HN 0.384 nan 8.150 nan 0.000 0.457 43 G N -1.237 107.573 108.800 0.017 0.000 2.149 43 G HA2 -0.133 3.828 3.960 0.001 0.000 0.235 43 G HA3 -0.133 3.828 3.960 0.001 0.000 0.235 43 G C -0.043 174.863 174.900 0.010 0.000 1.018 43 G CA 0.119 45.227 45.100 0.013 0.000 0.728 43 G HN 0.884 nan 8.290 nan 0.000 0.508 44 V N 0.408 120.328 119.914 0.010 0.000 2.483 44 V HA 0.814 4.935 4.120 0.001 0.000 0.295 44 V C 0.840 176.939 176.094 0.007 0.000 1.035 44 V CA -0.393 61.912 62.300 0.008 0.000 0.896 44 V CB 1.666 33.494 31.823 0.008 0.000 0.986 44 V HN 1.127 nan 8.190 nan 0.000 0.447 45 A N 3.363 126.187 122.820 0.006 0.000 2.354 45 A HA 0.661 4.981 4.320 0.001 0.000 0.269 45 A C 1.525 179.112 177.584 0.005 0.000 1.109 45 A CA 0.250 52.290 52.037 0.005 0.000 0.800 45 A CB 0.688 19.691 19.000 0.005 0.000 1.045 45 A HN 1.411 nan 8.150 nan 0.000 0.489 46 A N 2.449 125.272 122.820 0.004 0.000 2.009 46 A HA -0.098 4.222 4.320 0.001 0.000 0.222 46 A C 2.046 179.633 177.584 0.005 0.000 1.175 46 A CA 2.420 54.459 52.037 0.004 0.000 0.651 46 A CB -1.054 17.948 19.000 0.004 0.000 0.815 46 A HN 1.556 nan 8.150 nan 0.000 0.459 47 G N -1.176 107.627 108.800 0.005 0.000 2.776 47 G HA2 0.031 3.992 3.960 0.001 0.000 0.209 47 G HA3 0.031 3.992 3.960 0.001 0.000 0.209 47 G C 1.116 176.020 174.900 0.007 0.000 1.145 47 G CA 0.669 45.773 45.100 0.006 0.000 0.791 47 G HN 0.722 nan 8.290 nan 0.000 0.530 48 E N -0.229 119.975 120.200 0.007 0.000 2.452 48 E HA 0.100 4.451 4.350 0.001 0.000 0.197 48 E C 0.231 176.836 176.600 0.009 0.000 1.022 48 E CA -0.317 56.088 56.400 0.008 0.000 0.890 48 E CB 0.778 30.483 29.700 0.007 0.000 0.918 48 E HN 0.165 nan 8.360 nan 0.000 0.496 49 V N 3.016 122.935 119.914 0.008 0.000 2.585 49 V HA -0.084 4.036 4.120 0.001 0.000 0.296 49 V C 0.852 176.955 176.094 0.014 0.000 1.035 49 V CA 0.596 62.901 62.300 0.008 0.000 1.084 49 V CB 0.674 32.499 31.823 0.004 0.000 0.953 49 V HN 0.257 nan 8.190 nan 0.000 0.483 50 N N 3.313 122.025 118.700 0.019 0.000 2.368 50 N HA 0.109 4.849 4.740 0.001 0.000 0.176 50 N C 0.312 175.848 175.510 0.044 0.000 1.021 50 N CA 0.184 53.252 53.050 0.030 0.000 0.888 50 N CB 0.500 39.007 38.487 0.032 0.000 0.995 50 N HN 0.812 nan 8.380 nan 0.000 0.437 51 E N -0.142 120.082 120.200 0.041 0.000 2.378 51 E HA 0.309 4.659 4.350 0.001 0.000 0.283 51 E C -2.030 174.567 176.600 -0.005 0.000 0.979 51 E CA -0.530 55.905 56.400 0.058 0.000 0.795 51 E CB 1.772 31.555 29.700 0.139 0.000 1.221 51 E HN -0.247 nan 8.360 nan 0.000 0.428 52 V N 4.960 124.844 119.914 -0.050 0.000 2.384 52 V HA 0.484 4.604 4.120 0.001 0.000 0.287 52 V C -0.260 175.630 176.094 -0.340 0.000 1.020 52 V CA -0.495 61.722 62.300 -0.138 0.000 0.850 52 V CB 1.266 33.034 31.823 -0.092 0.000 0.987 52 V HN 0.542 nan 8.190 nan 0.000 0.436 53 I N 6.416 126.723 120.570 -0.437 0.000 2.382 53 I HA 0.462 4.632 4.170 0.001 0.000 0.285 53 I C -0.723 175.101 176.117 -0.487 0.000 1.007 53 I CA -0.261 60.569 61.300 -0.783 0.000 1.142 53 I CB 1.362 38.809 38.000 -0.923 0.000 1.289 53 I HN 0.331 nan 8.210 nan 0.000 0.453 54 L N 5.603 126.579 121.223 -0.412 0.000 2.313 54 L HA 0.594 4.934 4.340 0.001 0.000 0.283 54 L C 0.738 177.491 176.870 -0.195 0.000 1.013 54 L CA -0.593 54.105 54.840 -0.236 0.000 0.816 54 L CB 1.816 43.788 42.059 -0.144 0.000 1.236 54 L HN 0.645 nan 8.230 nan 0.000 0.419 55 G N 2.223 110.935 108.800 -0.147 0.000 2.483 55 G HA2 0.408 4.368 3.960 0.001 0.000 0.248 55 G HA3 0.408 4.368 3.960 0.001 0.000 0.248 55 G C -0.861 174.004 174.900 -0.059 0.000 1.248 55 G CA -0.006 45.042 45.100 -0.088 0.000 0.838 55 G HN 0.629 nan 8.290 nan 0.000 0.566 56 Q N 1.045 120.824 119.800 -0.035 0.000 2.443 56 Q HA 0.228 4.568 4.340 0.001 0.000 0.258 56 Q C -0.744 175.245 176.000 -0.017 0.000 0.967 56 Q CA -0.715 55.071 55.803 -0.027 0.000 0.951 56 Q CB 1.772 30.497 28.738 -0.022 0.000 1.459 56 Q HN 0.308 nan 8.270 nan 0.000 0.415 57 V N 3.821 123.720 119.914 -0.025 0.000 3.125 57 V HA 0.169 4.289 4.120 0.001 0.000 0.249 57 V C 0.523 176.603 176.094 -0.023 0.000 1.113 57 V CA 0.632 62.917 62.300 -0.026 0.000 1.106 57 V CB 0.384 32.181 31.823 -0.044 0.000 0.768 57 V HN 0.674 nan 8.190 nan 0.000 0.468 58 L N 2.386 123.597 121.223 -0.021 0.000 2.529 58 L HA 0.344 4.684 4.340 0.001 0.000 0.246 58 L C -2.166 174.702 176.870 -0.004 0.000 1.394 58 L CA -0.574 54.256 54.840 -0.016 0.000 0.906 58 L CB 1.794 43.841 42.059 -0.020 0.000 1.170 58 L HN 0.149 nan 8.230 nan 0.000 0.501 59 P HA 0.153 nan 4.420 nan 0.000 0.272 59 P C 0.367 177.673 177.300 0.010 0.000 1.408 59 P CA 0.015 63.119 63.100 0.007 0.000 0.996 59 P CB 0.718 32.422 31.700 0.006 0.000 1.481 60 A N 0.488 123.313 122.820 0.009 0.000 2.404 60 A HA 0.532 4.853 4.320 0.001 0.000 0.273 60 A C 1.484 179.081 177.584 0.020 0.000 1.144 60 A CA 0.640 52.685 52.037 0.014 0.000 0.806 60 A CB -0.826 18.182 19.000 0.013 0.000 1.080 60 A HN 0.336 nan 8.150 nan 0.000 0.509 61 G N 1.819 110.632 108.800 0.021 0.000 2.258 61 G HA2 -0.283 3.677 3.960 0.001 0.000 0.233 61 G HA3 -0.283 3.677 3.960 0.001 0.000 0.233 61 G C 0.935 175.850 174.900 0.025 0.000 1.006 61 G CA 0.748 45.863 45.100 0.026 0.000 0.620 61 G HN 0.799 nan 8.290 nan 0.000 0.511 62 E N 0.615 120.830 120.200 0.025 0.000 2.204 62 E HA 0.369 4.719 4.350 0.001 0.000 0.194 62 E C 1.525 178.118 176.600 -0.011 0.000 0.989 62 E CA 1.571 57.989 56.400 0.031 0.000 0.824 62 E CB -0.126 29.604 29.700 0.049 0.000 0.756 62 E HN 1.799 nan 8.360 nan 0.000 0.477 63 G N 0.105 108.894 108.800 -0.018 0.000 2.409 63 G HA2 -0.237 3.724 3.960 0.001 0.000 0.421 63 G HA3 -0.237 3.724 3.960 0.001 0.000 0.421 63 G C -1.113 173.762 174.900 -0.042 0.000 1.259 63 G CA -0.432 44.649 45.100 -0.033 0.000 1.011 63 G HN 0.204 nan 8.290 nan 0.000 0.497 64 Q N 0.482 120.255 119.800 -0.045 0.000 2.247 64 Q HA 0.233 4.574 4.340 0.001 0.000 0.288 64 Q C 0.901 176.875 176.000 -0.043 0.000 1.079 64 Q CA 0.648 56.430 55.803 -0.034 0.000 0.932 64 Q CB 0.121 28.842 28.738 -0.028 0.000 1.133 64 Q HN 0.844 nan 8.270 nan 0.000 0.377 65 N N 4.287 122.976 118.700 -0.018 0.000 2.664 65 N HA -0.170 4.571 4.740 0.001 0.000 0.296 65 N C -2.315 173.172 175.510 -0.039 0.000 1.153 65 N CA -0.006 53.041 53.050 -0.005 0.000 0.765 65 N CB 0.040 38.538 38.487 0.020 0.000 0.962 65 N HN 0.411 nan 8.380 nan 0.000 0.564 66 P HA -0.087 nan 4.420 nan 0.000 0.223 66 P C 1.043 178.328 177.300 -0.025 0.000 1.144 66 P CA 1.595 64.655 63.100 -0.067 0.000 0.783 66 P CB 0.020 31.714 31.700 -0.010 0.000 0.771 67 A N 0.152 122.959 122.820 -0.021 0.000 1.877 67 A HA -0.215 4.106 4.320 0.001 0.000 0.216 67 A C 2.430 180.001 177.584 -0.023 0.000 1.186 67 A CA 1.853 53.869 52.037 -0.036 0.000 0.620 67 A CB -1.004 17.957 19.000 -0.064 0.000 0.822 67 A HN 0.027 nan 8.150 nan 0.000 0.443 68 R N 0.171 120.664 120.500 -0.012 0.000 2.081 68 R HA -0.113 4.227 4.340 0.001 0.000 0.235 68 R C 2.225 178.511 176.300 -0.023 0.000 1.131 68 R CA 2.120 58.215 56.100 -0.008 0.000 0.960 68 R CB -0.714 29.587 30.300 0.001 0.000 0.856 68 R HN 0.691 nan 8.270 nan 0.000 0.436 69 Q N -0.650 119.108 119.800 -0.071 0.000 2.181 69 Q HA -0.117 4.223 4.340 0.001 0.000 0.205 69 Q C 1.993 178.028 176.000 0.058 0.000 0.980 69 Q CA 1.697 57.430 55.803 -0.117 0.000 0.862 69 Q CB -0.183 28.259 28.738 -0.493 0.000 0.905 69 Q HN 0.476 nan 8.270 nan 0.000 0.429 70 A N 0.860 123.734 122.820 0.090 0.000 1.930 70 A HA 0.087 4.407 4.320 0.001 0.000 0.215 70 A C 2.268 179.887 177.584 0.058 0.000 1.176 70 A CA 1.127 53.238 52.037 0.123 0.000 0.632 70 A CB -0.468 18.583 19.000 0.085 0.000 0.819 70 A HN 0.357 nan 8.150 nan 0.000 0.445 71 A N -0.803 122.033 122.820 0.026 0.000 1.898 71 A HA -0.045 4.275 4.320 0.001 0.000 0.216 71 A C 2.180 179.774 177.584 0.018 0.000 1.181 71 A CA 1.780 53.823 52.037 0.011 0.000 0.620 71 A CB -0.410 18.591 19.000 0.000 0.000 0.819 71 A HN 0.401 nan 8.150 nan 0.000 0.442 72 M N -0.956 118.657 119.600 0.021 0.000 2.193 72 M HA -0.029 4.451 4.480 0.001 0.000 0.265 72 M C 2.087 178.403 176.300 0.026 0.000 1.071 72 M CA 1.607 56.917 55.300 0.018 0.000 1.140 72 M CB -0.860 31.747 32.600 0.010 0.000 1.369 72 M HN 0.386 nan 8.290 nan 0.000 0.423 73 K N 1.300 121.728 120.400 0.047 0.000 2.032 73 K HA -0.051 4.269 4.320 0.001 0.000 0.209 73 K C 1.736 178.351 176.600 0.025 0.000 1.048 73 K CA 1.979 58.296 56.287 0.050 0.000 0.927 73 K CB -0.623 31.934 32.500 0.096 0.000 0.712 73 K HN 0.230 nan 8.250 nan 0.000 0.441 74 A N -0.869 121.966 122.820 0.024 0.000 2.216 74 A HA 0.167 4.488 4.320 0.001 0.000 0.214 74 A C 1.446 179.033 177.584 0.005 0.000 1.160 74 A CA 1.287 53.330 52.037 0.010 0.000 0.725 74 A CB -0.737 18.270 19.000 0.011 0.000 0.784 74 A HN 0.640 nan 8.150 nan 0.000 0.472 75 G N -2.029 106.775 108.800 0.007 0.000 2.144 75 G HA2 -0.176 3.784 3.960 0.001 0.000 0.218 75 G HA3 -0.176 3.784 3.960 0.001 0.000 0.218 75 G C 0.131 175.034 174.900 0.005 0.000 0.988 75 G CA -0.047 45.056 45.100 0.004 0.000 0.659 75 G HN 0.818 nan 8.290 nan 0.000 0.522 76 V N 2.938 122.856 119.914 0.006 0.000 2.599 76 V HA 0.345 4.465 4.120 0.001 0.000 0.300 76 V C -0.620 175.479 176.094 0.008 0.000 1.034 76 V CA -0.467 61.837 62.300 0.007 0.000 1.115 76 V CB 0.821 32.648 31.823 0.006 0.000 0.934 76 V HN 0.351 nan 8.190 nan 0.000 0.485 77 P HA 0.138 nan 4.420 nan 0.000 0.276 77 P C 0.438 177.744 177.300 0.010 0.000 1.244 77 P CA -0.549 62.556 63.100 0.008 0.000 0.801 77 P CB 0.683 32.388 31.700 0.008 0.000 1.006 78 Q N 0.632 120.437 119.800 0.009 0.000 2.368 78 Q HA -0.194 4.147 4.340 0.001 0.000 0.210 78 Q C 0.598 176.606 176.000 0.013 0.000 0.982 78 Q CA 1.668 57.477 55.803 0.010 0.000 0.884 78 Q CB -0.469 28.273 28.738 0.008 0.000 0.933 78 Q HN 0.387 nan 8.270 nan 0.000 0.460 79 E N 1.127 121.335 120.200 0.013 0.000 2.427 79 E HA 0.153 4.504 4.350 0.001 0.000 0.196 79 E C 0.340 176.951 176.600 0.019 0.000 1.028 79 E CA 0.677 57.085 56.400 0.014 0.000 0.864 79 E CB 0.215 29.922 29.700 0.012 0.000 0.813 79 E HN 0.518 nan 8.360 nan 0.000 0.514 80 A N 0.499 123.332 122.820 0.022 0.000 2.246 80 A HA 0.582 4.902 4.320 0.001 0.000 0.291 80 A C 0.514 178.123 177.584 0.042 0.000 1.103 80 A CA -0.264 51.791 52.037 0.030 0.000 0.844 80 A CB 0.438 19.453 19.000 0.025 0.000 1.136 80 A HN 0.165 nan 8.150 nan 0.000 0.500 81 T N -2.749 111.843 114.554 0.063 0.000 2.940 81 T HA 0.829 5.179 4.350 0.001 0.000 0.288 81 T C -0.500 174.273 174.700 0.122 0.000 1.045 81 T CA -0.172 61.986 62.100 0.097 0.000 1.018 81 T CB 1.761 70.700 68.868 0.118 0.000 1.151 81 T HN 2.105 nan 8.240 nan 0.000 0.529 82 A N 1.328 124.254 122.820 0.177 0.000 2.532 82 A HA 0.664 4.984 4.320 0.001 0.000 0.296 82 A C -1.462 176.273 177.584 0.252 0.000 1.058 82 A CA -1.097 51.019 52.037 0.130 0.000 0.729 82 A CB 1.021 20.042 19.000 0.035 0.000 1.285 82 A HN 1.055 nan 8.150 nan 0.000 0.396 83 W N 1.518 122.808 121.300 -0.016 0.000 3.042 83 W HA 0.824 5.484 4.660 0.000 0.000 0.342 83 W C -0.194 176.314 176.519 -0.018 0.000 1.240 83 W CA -0.912 56.422 57.345 -0.018 0.000 1.166 83 W CB 0.958 30.406 29.460 -0.019 0.000 1.469 83 W HN 1.218 nan 8.180 nan 0.000 0.579 84 G N 0.598 109.487 108.800 0.148 0.000 2.735 84 G HA2 0.840 4.800 3.960 0.001 0.000 0.301 84 G HA3 0.840 4.800 3.960 0.001 0.000 0.301 84 G C -1.276 173.720 174.900 0.160 0.000 1.279 84 G CA -1.051 44.042 45.100 -0.011 0.000 1.019 84 G HN 0.554 nan 8.290 nan 0.000 0.497 85 M N -1.285 118.347 119.600 0.053 0.000 2.813 85 M HA 0.613 5.093 4.480 0.001 0.000 0.270 85 M C -1.413 174.917 176.300 0.049 0.000 1.267 85 M CA -1.296 54.076 55.300 0.121 0.000 0.822 85 M CB 1.859 34.584 32.600 0.209 0.000 1.671 85 M HN 0.329 nan 8.290 nan 0.000 0.468 86 N N 0.532 119.267 118.700 0.058 0.000 2.640 86 N HA 0.294 5.034 4.740 0.001 0.000 0.262 86 N C -1.564 173.971 175.510 0.042 0.000 1.174 86 N CA -0.003 53.067 53.050 0.034 0.000 0.791 86 N CB 1.287 39.790 38.487 0.027 0.000 1.279 86 N HN 0.907 nan 8.380 nan 0.000 0.535 87 Q N 4.613 124.437 119.800 0.040 0.000 2.225 87 Q HA 0.308 4.648 4.340 0.001 0.000 0.259 87 Q C 0.404 176.431 176.000 0.045 0.000 0.872 87 Q CA -0.251 55.584 55.803 0.052 0.000 1.042 87 Q CB 0.019 28.796 28.738 0.065 0.000 1.142 87 Q HN 0.717 nan 8.270 nan 0.000 0.463 88 L N -1.872 119.367 121.223 0.026 0.000 6.599 88 L HA -0.429 3.911 4.340 0.001 0.000 0.053 88 L C 1.283 178.161 176.870 0.014 0.000 2.154 88 L CA 1.167 56.013 54.840 0.011 0.000 1.573 88 L CB -1.672 40.399 42.059 0.021 0.000 2.834 88 L HN 0.364 nan 8.230 nan 0.000 1.072 89 A N 0.071 122.912 122.820 0.035 0.000 2.121 89 A HA 0.079 4.400 4.320 0.001 0.000 0.218 89 A C 1.878 179.514 177.584 0.085 0.000 1.154 89 A CA 2.113 54.196 52.037 0.078 0.000 0.679 89 A CB -0.897 18.211 19.000 0.180 0.000 0.795 89 A HN 0.903 nan 8.150 nan 0.000 0.458 90 G N -0.874 107.969 108.800 0.073 0.000 2.572 90 G HA2 -0.004 3.957 3.960 0.001 0.000 0.216 90 G HA3 -0.004 3.957 3.960 0.001 0.000 0.216 90 G C 1.608 176.532 174.900 0.040 0.000 1.133 90 G CA 0.984 46.125 45.100 0.069 0.000 0.791 90 G HN 0.471 nan 8.290 nan 0.000 0.538 91 S N 0.966 116.681 115.700 0.025 0.000 2.372 91 S HA -0.151 4.319 4.470 0.001 0.000 0.227 91 S C 2.500 177.083 174.600 -0.029 0.000 1.044 91 S CA 1.406 59.605 58.200 -0.002 0.000 1.050 91 S CB -0.684 62.511 63.200 -0.008 0.000 0.901 91 S HN 0.506 nan 8.310 nan 0.000 0.447 92 G N 0.624 109.412 108.800 -0.020 0.000 2.443 92 G HA2 -0.088 3.873 3.960 0.001 0.000 0.219 92 G HA3 -0.088 3.873 3.960 0.001 0.000 0.219 92 G C 1.326 176.203 174.900 -0.038 0.000 1.131 92 G CA 0.533 45.612 45.100 -0.035 0.000 0.775 92 G HN 0.392 nan 8.290 nan 0.000 0.547 93 L N -0.108 121.104 121.223 -0.019 0.000 2.249 93 L HA 0.364 4.704 4.340 0.001 0.000 0.207 93 L C 2.618 179.447 176.870 -0.068 0.000 1.090 93 L CA 0.995 55.821 54.840 -0.023 0.000 0.802 93 L CB -0.287 41.784 42.059 0.019 0.000 0.947 93 L HN 0.116 nan 8.230 nan 0.000 0.453 94 R N 0.328 120.788 120.500 -0.068 0.000 2.073 94 R HA -0.062 4.279 4.340 0.001 0.000 0.234 94 R C 2.171 178.358 176.300 -0.187 0.000 1.134 94 R CA 1.741 57.760 56.100 -0.134 0.000 0.952 94 R CB -0.915 29.347 30.300 -0.064 0.000 0.850 94 R HN 0.395 nan 8.270 nan 0.000 0.433 95 A N -0.243 122.487 122.820 -0.151 0.000 1.940 95 A HA -0.133 4.188 4.320 0.001 0.000 0.219 95 A C 2.326 179.793 177.584 -0.194 0.000 1.176 95 A CA 1.885 53.801 52.037 -0.201 0.000 0.631 95 A CB -0.775 18.079 19.000 -0.243 0.000 0.814 95 A HN 0.196 nan 8.150 nan 0.000 0.446 96 V N -0.337 119.481 119.914 -0.160 0.000 2.407 96 V HA -0.253 3.868 4.120 0.001 0.000 0.248 96 V C 2.988 178.975 176.094 -0.179 0.000 1.055 96 V CA 1.960 64.177 62.300 -0.137 0.000 1.049 96 V CB -1.177 30.590 31.823 -0.092 0.000 0.662 96 V HN 0.628 nan 8.190 nan 0.000 0.455 97 A N -0.414 122.238 122.820 -0.280 0.000 1.968 97 A HA -0.049 4.271 4.320 0.001 0.000 0.217 97 A C 2.170 179.489 177.584 -0.442 0.000 1.169 97 A CA 1.312 53.054 52.037 -0.492 0.000 0.638 97 A CB -0.423 18.003 19.000 -0.957 0.000 0.812 97 A HN 0.506 nan 8.150 nan 0.000 0.446 98 L N -0.702 120.338 121.223 -0.306 0.000 2.141 98 L HA -0.074 4.266 4.340 0.001 0.000 0.209 98 L C 2.695 179.556 176.870 -0.015 0.000 1.094 98 L CA 0.963 55.736 54.840 -0.111 0.000 0.763 98 L CB -0.503 41.588 42.059 0.053 0.000 0.908 98 L HN 0.470 nan 8.230 nan 0.000 0.437 99 G N -0.727 108.035 108.800 -0.063 0.000 2.448 99 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 99 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 99 G C 1.606 176.490 174.900 -0.027 0.000 1.135 99 G CA 0.228 45.310 45.100 -0.029 0.000 0.784 99 G HN 0.153 nan 8.290 nan 0.000 0.543 100 M N 0.309 119.870 119.600 -0.064 0.000 2.229 100 M HA -0.007 4.473 4.480 0.001 0.000 0.264 100 M C 2.288 178.582 176.300 -0.010 0.000 1.063 100 M CA 1.378 56.653 55.300 -0.041 0.000 1.114 100 M CB -0.447 32.115 32.600 -0.065 0.000 1.387 100 M HN 0.300 nan 8.290 nan 0.000 0.420 101 Q N -0.452 119.339 119.800 -0.016 0.000 2.137 101 Q HA -0.138 4.203 4.340 0.001 0.000 0.198 101 Q C 2.010 178.031 176.000 0.034 0.000 0.960 101 Q CA 0.975 56.792 55.803 0.024 0.000 0.847 101 Q CB -0.010 28.745 28.738 0.028 0.000 0.915 101 Q HN 0.514 nan 8.270 nan 0.000 0.448 102 Q N 0.725 120.550 119.800 0.041 0.000 2.062 102 Q HA -0.209 4.132 4.340 0.001 0.000 0.209 102 Q C 2.111 178.131 176.000 0.034 0.000 0.996 102 Q CA 1.573 57.406 55.803 0.049 0.000 0.859 102 Q CB -0.523 28.259 28.738 0.074 0.000 0.920 102 Q HN 0.452 nan 8.270 nan 0.000 0.415 103 I N 0.760 121.347 120.570 0.027 0.000 2.252 103 I HA -0.207 3.963 4.170 0.001 0.000 0.245 103 I C 2.416 178.548 176.117 0.024 0.000 1.102 103 I CA 1.018 62.332 61.300 0.023 0.000 1.385 103 I CB -0.497 37.513 38.000 0.017 0.000 1.064 103 I HN 0.094 nan 8.210 nan 0.000 0.414 104 A N 0.700 123.537 122.820 0.028 0.000 1.978 104 A HA -0.220 4.100 4.320 0.001 0.000 0.220 104 A C 2.327 179.931 177.584 0.032 0.000 1.170 104 A CA 2.387 54.444 52.037 0.033 0.000 0.636 104 A CB -1.197 17.830 19.000 0.046 0.000 0.810 104 A HN 0.534 nan 8.150 nan 0.000 0.448 105 T N -4.209 110.364 114.554 0.031 0.000 3.129 105 T HA 0.400 4.750 4.350 0.001 0.000 0.251 105 T C 1.295 176.007 174.700 0.021 0.000 1.117 105 T CA 0.981 63.097 62.100 0.027 0.000 1.034 105 T CB 0.014 68.898 68.868 0.027 0.000 0.968 105 T HN 1.710 nan 8.240 nan 0.000 0.526 106 G N 1.641 110.453 108.800 0.021 0.000 2.149 106 G HA2 -0.188 3.773 3.960 0.001 0.000 0.235 106 G HA3 -0.188 3.773 3.960 0.001 0.000 0.235 106 G C 0.232 175.142 174.900 0.017 0.000 1.018 106 G CA 0.203 45.313 45.100 0.017 0.000 0.728 106 G HN 0.549 nan 8.290 nan 0.000 0.508 107 D N -0.252 120.160 120.400 0.020 0.000 2.441 107 D HA 0.483 5.123 4.640 0.001 0.000 0.210 107 D C 1.060 177.377 176.300 0.028 0.000 1.102 107 D CA 1.035 55.047 54.000 0.020 0.000 0.840 107 D CB 0.930 41.741 40.800 0.018 0.000 0.990 107 D HN 1.014 nan 8.370 nan 0.000 0.505 108 A N -0.297 122.540 122.820 0.029 0.000 2.517 108 A HA 0.488 4.809 4.320 0.001 0.000 0.297 108 A C 0.620 178.218 177.584 0.023 0.000 1.050 108 A CA -0.431 51.625 52.037 0.031 0.000 0.694 108 A CB 1.656 20.682 19.000 0.042 0.000 1.277 108 A HN -0.141 nan 8.150 nan 0.000 0.400 109 S N 0.612 116.323 115.700 0.019 0.000 2.357 109 S HA 0.217 4.688 4.470 0.001 0.000 0.221 109 S C 0.546 175.154 174.600 0.013 0.000 1.031 109 S CA 1.099 59.308 58.200 0.015 0.000 0.982 109 S CB -0.149 63.059 63.200 0.013 0.000 0.853 109 S HN 0.593 nan 8.310 nan 0.000 0.458 110 I N 1.814 122.392 120.570 0.013 0.000 2.534 110 I HA 0.348 4.519 4.170 0.001 0.000 0.286 110 I C -1.431 174.689 176.117 0.005 0.000 1.094 110 I CA -0.317 60.988 61.300 0.007 0.000 1.055 110 I CB 1.915 39.919 38.000 0.007 0.000 1.225 110 I HN 0.066 nan 8.210 nan 0.000 0.435 111 I N 6.514 127.082 120.570 -0.003 0.000 2.530 111 I HA 0.456 4.626 4.170 0.001 0.000 0.297 111 I C -0.129 175.970 176.117 -0.031 0.000 1.011 111 I CA -0.884 60.407 61.300 -0.016 0.000 1.107 111 I CB 2.273 40.262 38.000 -0.019 0.000 1.285 111 I HN 0.097 nan 8.210 nan 0.000 0.436 112 V N 4.436 124.323 119.914 -0.045 0.000 2.427 112 V HA 0.792 4.912 4.120 0.001 0.000 0.286 112 V C 0.214 176.251 176.094 -0.095 0.000 1.034 112 V CA -0.468 61.799 62.300 -0.054 0.000 0.893 112 V CB 1.474 33.272 31.823 -0.042 0.000 0.982 112 V HN 0.906 nan 8.190 nan 0.000 0.452 113 A N 3.254 126.019 122.820 -0.091 0.000 2.459 113 A HA 0.988 5.308 4.320 0.001 0.000 0.296 113 A C -0.041 177.484 177.584 -0.099 0.000 1.039 113 A CA 0.210 52.170 52.037 -0.128 0.000 0.698 113 A CB 1.893 20.814 19.000 -0.132 0.000 1.261 113 A HN 1.392 nan 8.150 nan 0.000 0.405 114 G N 0.014 108.745 108.800 -0.115 0.000 2.435 114 G HA2 0.741 4.701 3.960 0.001 0.000 0.228 114 G HA3 0.741 4.701 3.960 0.001 0.000 0.228 114 G C -0.257 174.590 174.900 -0.087 0.000 1.198 114 G CA 0.434 45.488 45.100 -0.078 0.000 0.948 114 G HN 1.930 nan 8.290 nan 0.000 0.487 115 G N -0.663 108.101 108.800 -0.060 0.000 2.704 115 G HA2 0.749 4.709 3.960 0.001 0.000 0.293 115 G HA3 0.749 4.709 3.960 0.001 0.000 0.293 115 G C -0.732 174.140 174.900 -0.047 0.000 1.421 115 G CA -0.204 44.861 45.100 -0.059 0.000 0.870 115 G HN 1.277 nan 8.290 nan 0.000 0.492 116 M N -0.252 119.319 119.600 -0.048 0.000 2.501 116 M HA 0.910 5.390 4.480 0.001 0.000 0.293 116 M C -1.434 174.840 176.300 -0.044 0.000 1.192 116 M CA -1.009 54.261 55.300 -0.049 0.000 0.886 116 M CB 2.916 35.486 32.600 -0.050 0.000 1.710 116 M HN 0.417 nan 8.290 nan 0.000 0.457 117 E N 0.900 121.071 120.200 -0.048 0.000 2.343 117 E HA 0.411 4.762 4.350 0.001 0.000 0.288 117 E C -1.903 174.677 176.600 -0.032 0.000 0.907 117 E CA -0.106 56.270 56.400 -0.039 0.000 0.792 117 E CB 2.339 32.013 29.700 -0.045 0.000 1.275 117 E HN 0.709 nan 8.360 nan 0.000 0.402 118 S N 5.274 120.960 115.700 -0.023 0.000 2.528 118 S HA 0.294 4.764 4.470 0.001 0.000 0.303 118 S C 0.726 175.344 174.600 0.029 0.000 1.123 118 S CA -0.381 57.818 58.200 -0.001 0.000 1.138 118 S CB 0.164 63.350 63.200 -0.023 0.000 0.984 118 S HN 0.721 nan 8.310 nan 0.000 0.474 119 M N 2.373 122.012 119.600 0.066 0.000 2.319 119 M HA -0.027 4.453 4.480 0.001 0.000 0.265 119 M C 2.218 178.675 176.300 0.261 0.000 1.068 119 M CA 0.828 56.206 55.300 0.130 0.000 1.118 119 M CB -0.332 32.331 32.600 0.105 0.000 1.395 119 M HN 0.545 nan 8.290 nan 0.000 0.435 120 S N 0.567 116.371 115.700 0.173 0.000 2.374 120 S HA -0.098 4.372 4.470 0.001 0.000 0.227 120 S C 1.830 176.416 174.600 -0.023 0.000 1.037 120 S CA 1.252 59.427 58.200 -0.041 0.000 1.024 120 S CB -0.139 63.002 63.200 -0.099 0.000 0.861 120 S HN 0.433 nan 8.310 nan 0.000 0.456 121 M N 0.794 120.400 119.600 0.009 0.000 2.514 121 M HA 0.282 4.763 4.480 0.001 0.000 0.258 121 M C 0.939 177.249 176.300 0.016 0.000 1.119 121 M CA -0.089 55.214 55.300 0.005 0.000 1.111 121 M CB -1.393 31.209 32.600 0.003 0.000 1.390 121 M HN 0.187 nan 8.290 nan 0.000 0.475 122 A N 4.009 126.843 122.820 0.023 0.000 2.573 122 A HA 0.169 4.490 4.320 0.001 0.000 0.250 122 A C -1.904 175.669 177.584 -0.019 0.000 1.049 122 A CA -0.548 51.491 52.037 0.004 0.000 0.767 122 A CB -1.061 17.940 19.000 0.001 0.000 0.965 122 A HN 0.186 nan 8.150 nan 0.000 0.514 123 P HA 0.317 nan 4.420 nan 0.000 0.277 123 P C -0.484 176.787 177.300 -0.048 0.000 1.271 123 P CA -0.236 62.878 63.100 0.022 0.000 0.795 123 P CB 0.560 32.294 31.700 0.058 0.000 1.101 124 H N -1.511 117.592 119.070 0.055 0.000 2.499 124 H HA 0.538 5.094 4.556 0.001 0.000 0.352 124 H C 0.277 175.645 175.328 0.066 0.000 1.237 124 H CA 0.070 56.155 56.048 0.061 0.000 1.343 124 H CB 0.551 30.348 29.762 0.059 0.000 1.578 124 H HN 0.684 nan 8.280 nan 0.000 0.577 125 C N -0.288 119.138 119.300 0.210 0.000 3.311 125 C HA 0.947 5.408 4.460 0.001 0.000 0.325 125 C C -1.234 173.856 174.990 0.167 0.000 1.352 125 C CA -0.564 58.545 59.018 0.152 0.000 1.308 125 C CB 0.622 28.423 27.740 0.101 0.000 1.619 125 C HN 1.072 nan 8.230 nan 0.000 0.469 126 A N 0.493 123.406 122.820 0.154 0.000 2.540 126 A HA 0.660 4.981 4.320 0.001 0.000 0.297 126 A C -1.206 176.444 177.584 0.111 0.000 1.056 126 A CA -0.221 51.914 52.037 0.163 0.000 0.700 126 A CB 0.677 19.835 19.000 0.263 0.000 1.280 126 A HN 1.378 nan 8.150 nan 0.000 0.398 127 H N 3.000 122.061 119.070 -0.015 0.000 2.944 127 H HA 0.445 5.001 4.556 0.001 0.000 0.278 127 H C -0.707 174.540 175.328 -0.135 0.000 1.083 127 H CA 0.175 56.190 56.048 -0.055 0.000 1.479 127 H CB 0.438 30.177 29.762 -0.038 0.000 1.486 127 H HN 0.519 nan 8.280 nan 0.000 0.493 128 L N 5.606 126.602 121.223 -0.378 0.000 3.288 128 L HA 0.242 4.582 4.340 0.001 0.000 0.293 128 L C 1.878 178.520 176.870 -0.381 0.000 1.294 128 L CA -0.146 54.438 54.840 -0.428 0.000 1.006 128 L CB 0.311 42.176 42.059 -0.322 0.000 1.407 128 L HN 0.549 nan 8.230 nan 0.000 0.592 129 R N 0.558 120.746 120.500 -0.521 0.000 2.062 129 R HA 0.015 4.355 4.340 0.001 0.000 0.226 129 R C 2.305 178.464 176.300 -0.236 0.000 1.125 129 R CA 1.346 57.270 56.100 -0.294 0.000 0.966 129 R CB -0.294 29.899 30.300 -0.178 0.000 0.861 129 R HN 0.429 nan 8.270 nan 0.000 0.433 130 G N 0.203 108.831 108.800 -0.287 0.000 2.450 130 G HA2 0.013 3.973 3.960 0.001 0.000 0.220 130 G HA3 0.013 3.973 3.960 0.001 0.000 0.220 130 G C 0.504 175.316 174.900 -0.146 0.000 1.130 130 G CA 0.805 45.806 45.100 -0.166 0.000 0.760 130 G HN 0.641 nan 8.290 nan 0.000 0.557 131 G N -2.224 106.459 108.800 -0.196 0.000 2.719 131 G HA2 0.100 4.060 3.960 0.001 0.000 0.686 131 G HA3 0.100 4.060 3.960 0.001 0.000 0.686 131 G C -0.780 174.029 174.900 -0.151 0.000 1.201 131 G CA -0.436 44.569 45.100 -0.158 0.000 0.768 131 G HN 0.871 nan 8.290 nan 0.000 0.629 132 V N 3.473 123.305 119.914 -0.137 0.000 2.275 132 V HA 0.270 4.391 4.120 0.001 0.000 0.272 132 V C 1.459 177.546 176.094 -0.011 0.000 1.028 132 V CA -0.184 62.066 62.300 -0.083 0.000 0.810 132 V CB 1.062 32.827 31.823 -0.097 0.000 1.043 132 V HN 0.857 nan 8.190 nan 0.000 0.453 133 K N 3.409 123.803 120.400 -0.010 0.000 2.147 133 K HA 0.044 4.364 4.320 0.001 0.000 0.205 133 K C 0.529 177.142 176.600 0.021 0.000 1.049 133 K CA 1.290 57.579 56.287 0.002 0.000 0.936 133 K CB 0.277 32.776 32.500 -0.002 0.000 0.722 133 K HN 0.577 nan 8.250 nan 0.000 0.446 134 M N -1.436 118.185 119.600 0.035 0.000 2.523 134 M HA 0.301 4.781 4.480 0.001 0.000 0.287 134 M C -1.651 174.688 176.300 0.065 0.000 1.160 134 M CA 0.057 55.384 55.300 0.045 0.000 0.902 134 M CB 2.288 34.906 32.600 0.029 0.000 1.752 134 M HN 0.294 nan 8.290 nan 0.000 0.504 135 G N 2.556 111.397 108.800 0.067 0.000 2.730 135 G HA2 -0.093 3.867 3.960 0.001 0.000 0.686 135 G HA3 -0.093 3.867 3.960 0.001 0.000 0.686 135 G C -1.423 173.541 174.900 0.107 0.000 1.343 135 G CA -0.444 44.697 45.100 0.068 0.000 0.826 135 G HN 0.825 nan 8.290 nan 0.000 0.582 136 D N -0.209 120.226 120.400 0.059 0.000 2.378 136 D HA 0.536 5.177 4.640 0.001 0.000 0.238 136 D C 0.677 177.051 176.300 0.124 0.000 1.180 136 D CA 1.221 55.224 54.000 0.005 0.000 0.895 136 D CB 0.454 41.225 40.800 -0.049 0.000 1.192 136 D HN 0.702 nan 8.370 nan 0.000 0.438 137 F N -2.270 117.684 119.950 0.007 0.000 2.629 137 F HA 0.565 5.092 4.527 -0.000 0.000 0.316 137 F C -0.293 175.518 175.800 0.017 0.000 1.081 137 F CA -1.406 56.602 58.000 0.013 0.000 0.954 137 F CB 1.276 40.282 39.000 0.010 0.000 1.337 137 F HN -0.127 nan 8.300 nan 0.000 0.474 138 K N 2.115 122.640 120.400 0.209 0.000 2.172 138 K HA 0.416 4.736 4.320 0.001 0.000 0.276 138 K C -0.700 176.008 176.600 0.180 0.000 1.013 138 K CA -0.761 55.587 56.287 0.103 0.000 0.913 138 K CB 1.021 33.585 32.500 0.107 0.000 1.055 138 K HN 0.537 nan 8.250 nan 0.000 0.461 139 M N 4.566 124.209 119.600 0.071 0.000 2.108 139 M HA 0.244 4.725 4.480 0.001 0.000 0.347 139 M C -0.466 175.948 176.300 0.189 0.000 1.326 139 M CA -0.484 54.891 55.300 0.126 0.000 1.126 139 M CB 0.430 33.037 32.600 0.012 0.000 1.606 139 M HN 0.344 nan 8.290 nan 0.000 0.462 140 I N 3.079 123.780 120.570 0.217 0.000 2.304 140 I HA 0.121 4.291 4.170 0.001 0.000 0.291 140 I C 0.532 176.759 176.117 0.183 0.000 1.018 140 I CA -0.570 60.848 61.300 0.197 0.000 1.260 140 I CB 0.676 38.750 38.000 0.123 0.000 1.390 140 I HN 0.510 nan 8.210 nan 0.000 0.475 141 D N 5.544 126.049 120.400 0.175 0.000 2.402 141 D HA -0.050 4.590 4.640 0.001 0.000 0.268 141 D C 1.425 177.656 176.300 -0.113 0.000 1.294 141 D CA 0.241 54.104 54.000 -0.228 0.000 0.945 141 D CB 1.052 41.788 40.800 -0.106 0.000 1.112 141 D HN 0.695 nan 8.370 nan 0.000 0.517 142 T N 1.308 115.783 114.554 -0.133 0.000 2.867 142 T HA -0.204 4.146 4.350 0.001 0.000 0.268 142 T C 2.024 176.693 174.700 -0.051 0.000 1.057 142 T CA 0.622 62.689 62.100 -0.055 0.000 1.136 142 T CB -0.141 68.706 68.868 -0.035 0.000 0.874 142 T HN 0.504 nan 8.240 nan 0.000 0.466 143 M N 0.630 120.191 119.600 -0.064 0.000 2.108 143 M HA -0.060 4.420 4.480 0.001 0.000 0.261 143 M C 1.871 178.150 176.300 -0.035 0.000 1.066 143 M CA 1.806 57.080 55.300 -0.043 0.000 1.107 143 M CB -0.281 32.308 32.600 -0.019 0.000 1.356 143 M HN 0.182 nan 8.290 nan 0.000 0.406 144 I N 0.317 120.882 120.570 -0.009 0.000 2.277 144 I HA -0.198 3.972 4.170 0.001 0.000 0.243 144 I C 2.381 178.510 176.117 0.021 0.000 1.094 144 I CA 1.244 62.569 61.300 0.043 0.000 1.393 144 I CB -1.282 36.776 38.000 0.098 0.000 1.078 144 I HN 0.327 nan 8.210 nan 0.000 0.417 145 K N 1.718 122.123 120.400 0.009 0.000 1.984 145 K HA -0.156 4.164 4.320 0.001 0.000 0.209 145 K C 1.531 178.111 176.600 -0.034 0.000 1.046 145 K CA 1.786 58.071 56.287 -0.003 0.000 0.934 145 K CB -0.203 32.300 32.500 0.005 0.000 0.717 145 K HN 0.179 nan 8.250 nan 0.000 0.438 146 D N -1.298 119.080 120.400 -0.038 0.000 2.333 146 D HA 0.049 4.690 4.640 0.001 0.000 0.208 146 D C 1.479 177.745 176.300 -0.058 0.000 0.984 146 D CA 1.083 55.054 54.000 -0.048 0.000 0.873 146 D CB 0.520 41.298 40.800 -0.037 0.000 0.935 146 D HN 0.477 nan 8.370 nan 0.000 0.521 147 G N 0.024 108.784 108.800 -0.065 0.000 2.742 147 G HA2 0.103 4.063 3.960 0.001 0.000 0.204 147 G HA3 0.103 4.063 3.960 0.001 0.000 0.204 147 G C 1.351 176.183 174.900 -0.114 0.000 1.126 147 G CA -0.113 44.935 45.100 -0.086 0.000 0.829 147 G HN 0.167 nan 8.290 nan 0.000 0.574 148 L N 0.985 122.126 121.223 -0.137 0.000 2.858 148 L HA 0.312 4.652 4.340 0.001 0.000 0.251 148 L C 0.030 176.725 176.870 -0.292 0.000 1.149 148 L CA 0.145 54.817 54.840 -0.280 0.000 0.955 148 L CB 1.130 42.966 42.059 -0.371 0.000 1.289 148 L HN -0.050 nan 8.230 nan 0.000 0.542 149 T N -0.266 114.213 114.554 -0.124 0.000 2.779 149 T HA 0.182 4.533 4.350 0.001 0.000 0.280 149 T C -0.601 174.050 174.700 -0.081 0.000 0.987 149 T CA -0.414 61.651 62.100 -0.059 0.000 0.966 149 T CB 1.931 70.793 68.868 -0.009 0.000 0.933 149 T HN -0.059 nan 8.240 nan 0.000 0.442 150 D N 2.062 122.423 120.400 -0.065 0.000 2.425 150 D HA 0.356 4.996 4.640 0.001 0.000 0.247 150 D C 0.955 177.128 176.300 -0.211 0.000 1.147 150 D CA -0.202 53.744 54.000 -0.090 0.000 0.879 150 D CB 0.772 41.559 40.800 -0.021 0.000 1.179 150 D HN 0.557 nan 8.370 nan 0.000 0.456 151 A N 3.195 125.762 122.820 -0.421 0.000 2.208 151 A HA 0.046 4.366 4.320 0.001 0.000 0.209 151 A C 1.056 178.219 177.584 -0.702 0.000 1.161 151 A CA 0.457 52.146 52.037 -0.581 0.000 0.782 151 A CB -0.362 18.235 19.000 -0.672 0.000 0.816 151 A HN 0.613 nan 8.150 nan 0.000 0.477 152 F N -3.314 116.544 119.950 -0.152 0.000 2.453 152 F HA 0.212 4.740 4.527 0.001 0.000 0.284 152 F C 1.671 177.188 175.800 -0.472 0.000 1.065 152 F CA 0.416 58.233 58.000 -0.305 0.000 1.411 152 F CB -0.266 38.518 39.000 -0.359 0.000 1.131 152 F HN 0.174 nan 8.300 nan 0.000 0.582 153 Y N -0.022 120.201 120.300 -0.129 0.000 2.478 153 Y HA 0.383 4.933 4.550 0.001 0.000 0.261 153 Y C 2.035 177.607 175.900 -0.547 0.000 1.127 153 Y CA 0.262 58.117 58.100 -0.408 0.000 1.288 153 Y CB 0.124 38.155 38.460 -0.716 0.000 1.084 153 Y HN 0.176 nan 8.280 nan 0.000 0.530 154 G N -0.238 108.397 108.800 -0.275 0.000 2.184 154 G HA2 -0.338 3.622 3.960 0.001 0.000 0.264 154 G HA3 -0.338 3.622 3.960 0.001 0.000 0.264 154 G C -0.069 174.820 174.900 -0.019 0.000 0.975 154 G CA 0.566 45.587 45.100 -0.131 0.000 0.642 154 G HN 0.427 nan 8.290 nan 0.000 0.536 155 Y N -1.053 119.315 120.300 0.113 0.000 2.596 155 Y HA 0.823 5.373 4.550 0.000 0.000 0.326 155 Y C 0.718 176.677 175.900 0.099 0.000 1.167 155 Y CA -2.330 55.837 58.100 0.111 0.000 1.246 155 Y CB 0.258 38.776 38.460 0.098 0.000 1.347 155 Y HN 0.253 nan 8.280 nan 0.000 0.515 156 H N 1.110 120.336 119.070 0.261 0.000 2.801 156 H HA 0.056 4.612 4.556 0.000 0.000 0.377 156 H C 0.919 176.249 175.328 0.003 0.000 1.304 156 H CA 0.120 56.223 56.048 0.092 0.000 1.451 156 H CB 0.989 30.782 29.762 0.053 0.000 1.474 156 H HN 0.730 nan 8.280 nan 0.000 0.620 157 M N 1.781 121.219 119.600 -0.269 0.000 2.229 157 M HA -0.078 4.402 4.480 0.001 0.000 0.264 157 M C 2.392 178.409 176.300 -0.472 0.000 1.063 157 M CA 1.295 56.503 55.300 -0.154 0.000 1.114 157 M CB -1.388 31.242 32.600 0.050 0.000 1.387 157 M HN 0.783 nan 8.290 nan 0.000 0.420 158 G N -0.571 107.813 108.800 -0.694 0.000 2.448 158 G HA2 -0.176 3.784 3.960 0.001 0.000 0.219 158 G HA3 -0.176 3.784 3.960 0.001 0.000 0.219 158 G C 1.562 175.816 174.900 -1.078 0.000 1.127 158 G CA 1.354 45.506 45.100 -1.580 0.000 0.766 158 G HN 0.398 nan 8.290 nan 0.000 0.552 159 T N 0.846 114.996 114.554 -0.674 0.000 2.904 159 T HA -0.112 4.238 4.350 0.001 0.000 0.267 159 T C 2.810 177.248 174.700 -0.437 0.000 1.059 159 T CA 1.891 63.713 62.100 -0.463 0.000 1.137 159 T CB -0.411 68.138 68.868 -0.530 0.000 0.879 159 T HN 0.581 nan 8.240 nan 0.000 0.467 160 T N 0.537 114.908 114.554 -0.305 0.000 2.929 160 T HA 0.073 4.424 4.350 0.001 0.000 0.271 160 T C 2.094 176.628 174.700 -0.277 0.000 1.085 160 T CA 1.036 63.020 62.100 -0.193 0.000 1.125 160 T CB -0.353 68.478 68.868 -0.061 0.000 0.874 160 T HN 0.298 nan 8.240 nan 0.000 0.494 161 A N 1.212 123.732 122.820 -0.500 0.000 2.016 161 A HA 0.086 4.406 4.320 0.001 0.000 0.217 161 A C 2.430 179.863 177.584 -0.253 0.000 1.162 161 A CA 0.714 52.472 52.037 -0.465 0.000 0.662 161 A CB -0.316 18.113 19.000 -0.953 0.000 0.812 161 A HN 0.428 nan 8.150 nan 0.000 0.450 162 E N 0.789 120.839 120.200 -0.249 0.000 2.072 162 E HA -0.156 4.194 4.350 0.001 0.000 0.191 162 E C 1.518 178.049 176.600 -0.114 0.000 0.985 162 E CA 1.013 57.327 56.400 -0.143 0.000 0.801 162 E CB -0.312 29.301 29.700 -0.145 0.000 0.750 162 E HN 0.550 nan 8.360 nan 0.000 0.452 163 N N 0.540 119.154 118.700 -0.145 0.000 2.084 163 N HA -0.117 4.623 4.740 0.001 0.000 0.190 163 N C 2.089 177.585 175.510 -0.024 0.000 1.030 163 N CA 0.859 53.851 53.050 -0.097 0.000 0.849 163 N CB -0.523 37.896 38.487 -0.115 0.000 1.012 163 N HN -0.008 nan 8.380 nan 0.000 0.423 164 V N 1.695 121.605 119.914 -0.006 0.000 2.343 164 V HA -0.188 3.932 4.120 0.001 0.000 0.247 164 V C 2.394 178.585 176.094 0.160 0.000 1.051 164 V CA 1.785 64.151 62.300 0.109 0.000 1.036 164 V CB -0.958 30.896 31.823 0.051 0.000 0.654 164 V HN 0.303 nan 8.190 nan 0.000 0.451 165 A N -0.599 122.253 122.820 0.054 0.000 1.933 165 A HA -0.213 4.108 4.320 0.001 0.000 0.218 165 A C 2.320 179.949 177.584 0.076 0.000 1.175 165 A CA 1.817 53.893 52.037 0.065 0.000 0.628 165 A CB -0.362 18.648 19.000 0.017 0.000 0.814 165 A HN 0.531 nan 8.150 nan 0.000 0.444 166 K N -0.662 119.758 120.400 0.033 0.000 2.025 166 K HA -0.138 4.182 4.320 0.001 0.000 0.207 166 K C 2.385 178.988 176.600 0.005 0.000 1.049 166 K CA 1.471 57.764 56.287 0.009 0.000 0.933 166 K CB -0.239 32.248 32.500 -0.021 0.000 0.714 166 K HN 0.581 nan 8.250 nan 0.000 0.438 167 Q N -0.393 119.408 119.800 0.001 0.000 2.029 167 Q HA -0.209 4.131 4.340 0.001 0.000 0.209 167 Q C 1.561 177.482 176.000 -0.132 0.000 0.999 167 Q CA 1.904 57.658 55.803 -0.083 0.000 0.857 167 Q CB -0.191 28.495 28.738 -0.085 0.000 0.926 167 Q HN 0.431 nan 8.270 nan 0.000 0.415 168 W N 0.561 121.838 121.300 -0.040 0.000 3.345 168 W HA 0.101 4.761 4.660 0.000 0.000 0.282 168 W C 0.014 176.515 176.519 -0.029 0.000 1.302 168 W CA 0.009 57.333 57.345 -0.035 0.000 1.724 168 W CB 0.236 29.672 29.460 -0.040 0.000 1.104 168 W HN 0.204 nan 8.180 nan 0.000 0.694 169 Q N 0.194 120.067 119.800 0.122 0.000 2.435 169 Q HA -0.223 4.117 4.340 0.001 0.000 0.312 169 Q C -0.576 175.479 176.000 0.091 0.000 1.333 169 Q CA 0.399 56.246 55.803 0.074 0.000 0.883 169 Q CB -2.014 26.747 28.738 0.039 0.000 1.170 169 Q HN 0.328 nan 8.270 nan 0.000 0.443 170 L N 1.363 122.646 121.223 0.100 0.000 2.268 170 L HA 0.237 4.578 4.340 0.001 0.000 0.289 170 L C 0.998 177.899 176.870 0.051 0.000 1.064 170 L CA -0.361 54.523 54.840 0.073 0.000 0.824 170 L CB 0.934 43.027 42.059 0.056 0.000 1.202 170 L HN 0.204 nan 8.230 nan 0.000 0.433 171 S N 1.987 117.715 115.700 0.047 0.000 2.589 171 S HA 0.106 4.576 4.470 0.001 0.000 0.265 171 S C 1.125 175.751 174.600 0.044 0.000 1.342 171 S CA -0.532 57.692 58.200 0.041 0.000 1.005 171 S CB 1.249 64.472 63.200 0.038 0.000 0.909 171 S HN 0.704 nan 8.310 nan 0.000 0.555 172 R N 0.934 121.458 120.500 0.042 0.000 2.091 172 R HA -0.122 4.218 4.340 0.001 0.000 0.238 172 R C 1.261 177.593 176.300 0.052 0.000 1.136 172 R CA 2.300 58.429 56.100 0.047 0.000 0.959 172 R CB -1.032 29.291 30.300 0.039 0.000 0.856 172 R HN 0.775 nan 8.270 nan 0.000 0.437 173 D N 0.088 120.516 120.400 0.046 0.000 2.144 173 D HA -0.177 4.463 4.640 0.001 0.000 0.199 173 D C 1.635 177.970 176.300 0.060 0.000 0.984 173 D CA 1.470 55.498 54.000 0.047 0.000 0.834 173 D CB -0.211 40.612 40.800 0.038 0.000 0.955 173 D HN 0.547 nan 8.370 nan 0.000 0.465 174 E N 0.440 120.677 120.200 0.061 0.000 2.072 174 E HA -0.183 4.167 4.350 0.001 0.000 0.191 174 E C 1.905 178.565 176.600 0.099 0.000 0.985 174 E CA 0.825 57.269 56.400 0.074 0.000 0.801 174 E CB 0.116 29.852 29.700 0.059 0.000 0.750 174 E HN 0.266 nan 8.360 nan 0.000 0.452 175 Q N 0.030 119.882 119.800 0.087 0.000 2.119 175 Q HA -0.147 4.193 4.340 0.001 0.000 0.201 175 Q C 1.604 177.695 176.000 0.152 0.000 0.972 175 Q CA 1.417 57.285 55.803 0.110 0.000 0.847 175 Q CB 0.139 28.930 28.738 0.088 0.000 0.903 175 Q HN 0.275 nan 8.270 nan 0.000 0.433 176 D N 0.001 120.469 120.400 0.113 0.000 2.224 176 D HA -0.058 4.583 4.640 0.001 0.000 0.205 176 D C 1.518 177.875 176.300 0.096 0.000 0.965 176 D CA 1.023 55.082 54.000 0.097 0.000 0.852 176 D CB 0.003 40.843 40.800 0.066 0.000 0.947 176 D HN 0.248 nan 8.370 nan 0.000 0.494 177 A N -0.297 122.587 122.820 0.107 0.000 2.016 177 A HA -0.049 4.271 4.320 0.001 0.000 0.217 177 A C 1.923 179.575 177.584 0.114 0.000 1.162 177 A CA 0.365 52.456 52.037 0.090 0.000 0.662 177 A CB -0.683 18.367 19.000 0.083 0.000 0.812 177 A HN 0.240 nan 8.150 nan 0.000 0.450 178 F N 0.706 120.669 119.950 0.022 0.000 2.259 178 F HA 0.092 4.619 4.527 0.000 0.000 0.298 178 F C 2.397 178.207 175.800 0.017 0.000 1.088 178 F CA 0.949 58.961 58.000 0.020 0.000 1.358 178 F CB -0.097 38.919 39.000 0.026 0.000 1.040 178 F HN 0.242 nan 8.300 nan 0.000 0.505 179 A N -0.282 122.637 122.820 0.166 0.000 1.873 179 A HA -0.098 4.222 4.320 0.001 0.000 0.215 179 A C 2.220 179.782 177.584 -0.036 0.000 1.186 179 A CA 1.867 53.947 52.037 0.072 0.000 0.616 179 A CB -1.271 17.796 19.000 0.112 0.000 0.823 179 A HN 0.221 nan 8.150 nan 0.000 0.442 180 V N -0.146 119.755 119.914 -0.022 0.000 2.515 180 V HA -0.178 3.942 4.120 0.001 0.000 0.250 180 V C 3.000 179.045 176.094 -0.080 0.000 1.058 180 V CA 1.673 63.948 62.300 -0.041 0.000 1.064 180 V CB -1.105 30.709 31.823 -0.016 0.000 0.675 180 V HN 0.606 nan 8.190 nan 0.000 0.461 181 A N -0.301 122.451 122.820 -0.113 0.000 1.877 181 A HA -0.233 4.087 4.320 0.001 0.000 0.216 181 A C 2.571 180.036 177.584 -0.199 0.000 1.186 181 A CA 2.202 54.147 52.037 -0.153 0.000 0.620 181 A CB -0.835 18.054 19.000 -0.184 0.000 0.822 181 A HN 0.503 nan 8.150 nan 0.000 0.443 182 S N -1.079 114.447 115.700 -0.290 0.000 2.399 182 S HA -0.181 4.289 4.470 0.001 0.000 0.231 182 S C 2.067 176.583 174.600 -0.140 0.000 1.022 182 S CA 1.522 59.563 58.200 -0.264 0.000 0.983 182 S CB -0.367 62.635 63.200 -0.330 0.000 0.803 182 S HN 0.581 nan 8.310 nan 0.000 0.480 183 Q N 0.997 120.725 119.800 -0.119 0.000 2.137 183 Q HA 0.056 4.396 4.340 0.001 0.000 0.198 183 Q C 1.901 177.845 176.000 -0.094 0.000 0.960 183 Q CA 1.124 56.868 55.803 -0.098 0.000 0.847 183 Q CB -0.621 28.061 28.738 -0.093 0.000 0.915 183 Q HN 0.733 nan 8.270 nan 0.000 0.448 184 N N 0.483 119.127 118.700 -0.093 0.000 2.270 184 N HA -0.087 4.654 4.740 0.001 0.000 0.181 184 N C 1.678 177.138 175.510 -0.084 0.000 1.016 184 N CA 0.502 53.501 53.050 -0.086 0.000 0.870 184 N CB 0.127 38.570 38.487 -0.074 0.000 0.979 184 N HN 0.152 nan 8.380 nan 0.000 0.431 185 K N 0.913 121.262 120.400 -0.085 0.000 2.057 185 K HA 0.001 4.321 4.320 0.001 0.000 0.206 185 K C 2.126 178.704 176.600 -0.037 0.000 1.050 185 K CA 1.014 57.258 56.287 -0.072 0.000 0.935 185 K CB -0.024 32.427 32.500 -0.081 0.000 0.715 185 K HN 0.110 nan 8.250 nan 0.000 0.439 186 A N 1.394 124.215 122.820 0.002 0.000 1.929 186 A HA -0.165 4.155 4.320 0.001 0.000 0.216 186 A C 2.047 179.674 177.584 0.073 0.000 1.176 186 A CA 1.181 53.293 52.037 0.125 0.000 0.628 186 A CB -0.292 18.761 19.000 0.089 0.000 0.816 186 A HN 0.278 nan 8.150 nan 0.000 0.444 187 E N 0.175 120.334 120.200 -0.068 0.000 2.077 187 E HA -0.159 4.192 4.350 0.001 0.000 0.193 187 E C 2.211 178.726 176.600 -0.141 0.000 0.989 187 E CA 1.086 57.374 56.400 -0.186 0.000 0.800 187 E CB -0.204 29.337 29.700 -0.265 0.000 0.746 187 E HN 0.507 nan 8.360 nan 0.000 0.452 188 A N 1.335 124.089 122.820 -0.111 0.000 1.877 188 A HA -0.108 4.212 4.320 0.001 0.000 0.216 188 A C 2.397 179.889 177.584 -0.153 0.000 1.186 188 A CA 2.026 53.996 52.037 -0.112 0.000 0.620 188 A CB -0.729 18.212 19.000 -0.098 0.000 0.822 188 A HN 0.371 nan 8.150 nan 0.000 0.443 189 A N -1.078 121.616 122.820 -0.210 0.000 2.015 189 A HA -0.165 4.155 4.320 0.001 0.000 0.219 189 A C 2.144 179.412 177.584 -0.527 0.000 1.163 189 A CA 1.700 53.454 52.037 -0.472 0.000 0.646 189 A CB -0.473 18.066 19.000 -0.768 0.000 0.806 189 A HN 0.695 nan 8.150 nan 0.000 0.448 190 Q N -0.046 119.665 119.800 -0.148 0.000 2.046 190 Q HA -0.146 4.194 4.340 0.001 0.000 0.200 190 Q C 1.828 177.822 176.000 -0.010 0.000 0.975 190 Q CA 1.578 57.422 55.803 0.070 0.000 0.836 190 Q CB -0.120 28.714 28.738 0.160 0.000 0.896 190 Q HN 0.636 nan 8.270 nan 0.000 0.428 191 K N 0.140 120.513 120.400 -0.044 0.000 2.209 191 K HA -0.121 4.199 4.320 0.001 0.000 0.204 191 K C 0.750 177.320 176.600 -0.049 0.000 1.048 191 K CA 1.208 57.478 56.287 -0.028 0.000 0.940 191 K CB 0.152 32.631 32.500 -0.034 0.000 0.729 191 K HN 0.268 nan 8.250 nan 0.000 0.451 192 D N -0.562 119.780 120.400 -0.097 0.000 2.349 192 D HA 0.069 4.710 4.640 0.001 0.000 0.214 192 D C 0.803 177.035 176.300 -0.113 0.000 1.063 192 D CA 0.368 54.306 54.000 -0.103 0.000 0.847 192 D CB 0.641 41.365 40.800 -0.126 0.000 0.933 192 D HN 0.301 nan 8.370 nan 0.000 0.513 193 G N 1.626 110.358 108.800 -0.112 0.000 2.179 193 G HA2 -0.401 3.559 3.960 0.001 0.000 0.257 193 G HA3 -0.401 3.559 3.960 0.001 0.000 0.257 193 G C 1.174 175.991 174.900 -0.140 0.000 1.010 193 G CA 0.151 45.198 45.100 -0.089 0.000 0.736 193 G HN 0.339 nan 8.290 nan 0.000 0.513 194 R N -1.242 119.089 120.500 -0.282 0.000 2.235 194 R HA 0.116 4.456 4.340 0.001 0.000 0.213 194 R C 1.453 177.578 176.300 -0.292 0.000 1.059 194 R CA 1.092 56.995 56.100 -0.329 0.000 0.997 194 R CB -0.152 29.870 30.300 -0.463 0.000 0.884 194 R HN 0.461 nan 8.270 nan 0.000 0.462 195 F N 0.366 120.283 119.950 -0.055 0.000 2.749 195 F HA 0.166 4.693 4.527 0.001 0.000 0.300 195 F C 2.073 177.803 175.800 -0.116 0.000 1.103 195 F CA -0.162 57.792 58.000 -0.077 0.000 1.342 195 F CB -0.145 38.827 39.000 -0.047 0.000 1.098 195 F HN -0.150 nan 8.300 nan 0.000 0.586 196 K N 0.873 121.292 120.400 0.031 0.000 2.026 196 K HA -0.173 4.147 4.320 0.001 0.000 0.208 196 K C 1.327 177.863 176.600 -0.107 0.000 1.048 196 K CA 2.012 58.290 56.287 -0.016 0.000 0.929 196 K CB -0.116 32.373 32.500 -0.019 0.000 0.713 196 K HN 0.025 nan 8.250 nan 0.000 0.439 197 D N 0.888 121.178 120.400 -0.182 0.000 2.106 197 D HA -0.226 4.414 4.640 0.001 0.000 0.191 197 D C 1.904 177.793 176.300 -0.685 0.000 0.997 197 D CA 1.930 55.726 54.000 -0.340 0.000 0.834 197 D CB -0.218 40.404 40.800 -0.296 0.000 0.956 197 D HN 0.586 nan 8.370 nan 0.000 0.448 198 E N 0.483 120.145 120.200 -0.898 0.000 2.112 198 E HA -0.081 4.270 4.350 0.001 0.000 0.190 198 E C 0.802 177.233 176.600 -0.282 0.000 0.979 198 E CA 0.228 56.102 56.400 -0.877 0.000 0.814 198 E CB -0.137 29.232 29.700 -0.552 0.000 0.762 198 E HN 0.240 nan 8.360 nan 0.000 0.460 199 I N 2.685 123.162 120.570 -0.154 0.000 2.598 199 I HA -0.004 4.167 4.170 0.001 0.000 0.284 199 I C -0.175 175.923 176.117 -0.031 0.000 1.140 199 I CA -0.213 61.060 61.300 -0.044 0.000 1.420 199 I CB 1.324 39.329 38.000 0.008 0.000 1.387 199 I HN -0.004 nan 8.210 nan 0.000 0.553 200 V N 9.409 129.330 119.914 0.011 0.000 2.417 200 V HA 0.479 4.599 4.120 0.001 0.000 0.291 200 V C -2.212 173.925 176.094 0.073 0.000 1.024 200 V CA -2.051 60.266 62.300 0.029 0.000 0.861 200 V CB 1.823 33.664 31.823 0.030 0.000 0.985 200 V HN 0.522 nan 8.190 nan 0.000 0.436 201 P HA 0.209 nan 4.420 nan 0.000 0.269 201 P C -1.391 175.994 177.300 0.141 0.000 1.209 201 P CA 0.198 63.361 63.100 0.106 0.000 0.776 201 P CB 0.245 31.980 31.700 0.058 0.000 0.876 202 F N 2.769 122.753 119.950 0.056 0.000 2.467 202 F HA 0.498 5.025 4.527 0.000 0.000 0.336 202 F C -0.472 175.349 175.800 0.034 0.000 1.123 202 F CA -0.925 57.076 58.000 0.001 0.000 0.964 202 F CB 0.797 39.740 39.000 -0.095 0.000 1.136 202 F HN 0.108 nan 8.300 nan 0.000 0.447 203 I N 7.330 127.644 120.570 -0.427 0.000 2.291 203 I HA 0.192 4.363 4.170 0.001 0.000 0.292 203 I C -0.626 175.398 176.117 -0.155 0.000 1.064 203 I CA -0.786 60.400 61.300 -0.191 0.000 1.269 203 I CB 0.986 38.865 38.000 -0.200 0.000 1.418 203 I HN 0.248 nan 8.210 nan 0.000 0.485 204 V N 7.726 127.749 119.914 0.181 0.000 2.387 204 V HA 0.092 4.212 4.120 0.001 0.000 0.260 204 V C 0.667 176.821 176.094 0.099 0.000 1.054 204 V CA -0.607 61.844 62.300 0.251 0.000 0.967 204 V CB -0.296 31.720 31.823 0.321 0.000 1.036 204 V HN 0.614 nan 8.190 nan 0.000 0.481 205 K N 3.817 124.246 120.400 0.049 0.000 2.350 205 K HA 0.558 4.878 4.320 0.001 0.000 0.279 205 K C 0.436 177.056 176.600 0.033 0.000 1.027 205 K CA 0.014 56.310 56.287 0.015 0.000 0.969 205 K CB 1.421 33.914 32.500 -0.013 0.000 0.954 205 K HN 0.830 nan 8.250 nan 0.000 0.474 206 G N 1.396 110.210 108.800 0.023 0.000 2.659 206 G HA2 0.179 4.140 3.960 0.001 0.000 0.296 206 G HA3 0.179 4.140 3.960 0.001 0.000 0.296 206 G C 0.719 175.627 174.900 0.014 0.000 1.369 206 G CA -0.816 44.298 45.100 0.023 0.000 0.937 206 G HN 0.540 nan 8.290 nan 0.000 0.485 207 R N 1.044 121.552 120.500 0.013 0.000 2.143 207 R HA -0.160 4.181 4.340 0.001 0.000 0.239 207 R C 0.167 176.471 176.300 0.007 0.000 1.126 207 R CA 1.188 57.293 56.100 0.009 0.000 0.927 207 R CB -0.702 29.603 30.300 0.008 0.000 0.860 207 R HN 0.456 nan 8.270 nan 0.000 0.433 208 K N 1.413 121.818 120.400 0.009 0.000 2.598 208 K HA 0.374 4.694 4.320 0.001 0.000 0.226 208 K C -0.334 176.271 176.600 0.009 0.000 1.156 208 K CA 0.311 56.602 56.287 0.007 0.000 1.122 208 K CB 1.028 33.532 32.500 0.006 0.000 1.739 208 K HN 0.595 nan 8.250 nan 0.000 0.472 209 G N 2.000 110.805 108.800 0.009 0.000 3.225 209 G HA2 -0.150 3.811 3.960 0.001 0.000 0.686 209 G HA3 -0.150 3.811 3.960 0.001 0.000 0.686 209 G C -1.225 173.684 174.900 0.015 0.000 1.105 209 G CA -1.133 43.973 45.100 0.009 0.000 0.831 209 G HN 0.359 nan 8.290 nan 0.000 0.578 210 D N 0.391 120.797 120.400 0.010 0.000 2.382 210 D HA 0.569 5.209 4.640 0.001 0.000 0.245 210 D C 0.874 177.189 176.300 0.024 0.000 1.120 210 D CA 0.550 54.557 54.000 0.013 0.000 0.890 210 D CB 1.003 41.800 40.800 -0.005 0.000 1.201 210 D HN 0.524 nan 8.370 nan 0.000 0.433 211 I N 1.085 121.682 120.570 0.046 0.000 2.498 211 I HA 0.195 4.365 4.170 0.001 0.000 0.290 211 I C -0.098 176.069 176.117 0.084 0.000 1.032 211 I CA -0.627 60.709 61.300 0.059 0.000 1.073 211 I CB 2.217 40.258 38.000 0.069 0.000 1.251 211 I HN 0.059 nan 8.210 nan 0.000 0.426 212 T N 5.391 119.987 114.554 0.070 0.000 2.733 212 T HA 0.364 4.714 4.350 0.001 0.000 0.294 212 T C -0.158 174.610 174.700 0.114 0.000 0.956 212 T CA -0.392 61.760 62.100 0.087 0.000 0.987 212 T CB 1.012 69.908 68.868 0.046 0.000 0.920 212 T HN 0.175 nan 8.240 nan 0.000 0.470 213 V N 4.813 124.844 119.914 0.195 0.000 2.364 213 V HA 0.293 4.413 4.120 0.001 0.000 0.272 213 V C 0.462 176.657 176.094 0.169 0.000 1.036 213 V CA -0.609 61.795 62.300 0.175 0.000 0.880 213 V CB 0.983 32.951 31.823 0.241 0.000 0.991 213 V HN 0.994 nan 8.190 nan 0.000 0.460 214 D N 2.693 123.152 120.400 0.098 0.000 2.563 214 D HA 0.461 5.101 4.640 0.001 0.000 0.237 214 D C 0.002 176.341 176.300 0.065 0.000 1.282 214 D CA 0.119 54.169 54.000 0.083 0.000 0.816 214 D CB 0.930 41.767 40.800 0.062 0.000 1.066 214 D HN 0.574 nan 8.370 nan 0.000 0.501 215 A N 0.376 123.225 122.820 0.048 0.000 2.437 215 A HA 0.424 4.744 4.320 0.001 0.000 0.293 215 A C -1.148 176.437 177.584 0.002 0.000 1.038 215 A CA -0.880 51.182 52.037 0.041 0.000 0.708 215 A CB 1.134 20.166 19.000 0.054 0.000 1.251 215 A HN 0.027 nan 8.150 nan 0.000 0.409 216 D N 2.690 123.083 120.400 -0.013 0.000 2.502 216 D HA 0.017 4.657 4.640 0.001 0.000 0.249 216 D C 1.059 177.365 176.300 0.009 0.000 1.188 216 D CA 0.861 54.837 54.000 -0.040 0.000 0.890 216 D CB 0.864 41.596 40.800 -0.113 0.000 1.140 216 D HN 0.792 nan 8.370 nan 0.000 0.505 217 E N 1.665 121.863 120.200 -0.004 0.000 2.474 217 E HA -0.122 4.229 4.350 0.001 0.000 0.195 217 E C 1.103 177.761 176.600 0.097 0.000 1.039 217 E CA -0.116 56.298 56.400 0.023 0.000 0.881 217 E CB -0.024 29.653 29.700 -0.039 0.000 0.970 217 E HN 0.448 nan 8.360 nan 0.000 0.486 218 Y N 1.714 121.993 120.300 -0.035 0.000 2.490 218 Y HA 0.254 4.805 4.550 0.001 0.000 0.285 218 Y C 0.508 176.413 175.900 0.008 0.000 1.117 218 Y CA -0.649 57.443 58.100 -0.014 0.000 1.262 218 Y CB 0.292 38.739 38.460 -0.021 0.000 1.043 218 Y HN -0.089 nan 8.280 nan 0.000 0.553 219 I N 4.774 125.318 120.570 -0.043 0.000 2.664 219 I HA -0.050 4.120 4.170 0.001 0.000 0.284 219 I C 0.255 176.349 176.117 -0.039 0.000 1.154 219 I CA 0.376 61.621 61.300 -0.092 0.000 1.402 219 I CB 0.142 38.123 38.000 -0.032 0.000 1.395 219 I HN 0.110 nan 8.210 nan 0.000 0.545 220 R N 5.118 125.552 120.500 -0.110 0.000 2.265 220 R HA 0.350 4.691 4.340 0.001 0.000 0.314 220 R C -0.781 175.550 176.300 0.052 0.000 1.053 220 R CA -0.814 55.279 56.100 -0.012 0.000 0.931 220 R CB 0.436 30.687 30.300 -0.082 0.000 1.024 220 R HN 0.444 nan 8.270 nan 0.000 0.457 221 H N 1.372 120.410 119.070 -0.054 0.000 2.803 221 H HA 0.206 4.762 4.556 0.001 0.000 0.330 221 H C 1.077 176.383 175.328 -0.036 0.000 1.057 221 H CA 1.039 57.065 56.048 -0.036 0.000 1.458 221 H CB 1.054 30.801 29.762 -0.025 0.000 1.470 221 H HN 0.991 nan 8.280 nan 0.000 0.560 222 G N 2.122 110.938 108.800 0.027 0.000 2.333 222 G HA2 -0.137 3.823 3.960 0.001 0.000 0.296 222 G HA3 -0.137 3.823 3.960 0.001 0.000 0.296 222 G C 0.298 175.197 174.900 -0.002 0.000 1.059 222 G CA 0.012 45.118 45.100 0.011 0.000 1.050 222 G HN 0.899 nan 8.290 nan 0.000 0.508 223 A N 0.428 123.235 122.820 -0.022 0.000 2.492 223 A HA 0.702 5.022 4.320 0.001 0.000 0.254 223 A C 0.984 178.556 177.584 -0.020 0.000 1.091 223 A CA 1.177 53.199 52.037 -0.026 0.000 0.768 223 A CB 0.396 19.369 19.000 -0.044 0.000 1.028 223 A HN 2.005 nan 8.150 nan 0.000 0.498 224 T N 0.860 115.407 114.554 -0.011 0.000 2.950 224 T HA 0.436 4.786 4.350 0.001 0.000 0.288 224 T C 0.844 175.543 174.700 -0.002 0.000 1.035 224 T CA -0.656 61.440 62.100 -0.006 0.000 1.028 224 T CB 0.740 69.606 68.868 -0.003 0.000 1.109 224 T HN 0.324 nan 8.240 nan 0.000 0.514 225 L N 1.221 122.445 121.223 0.002 0.000 2.141 225 L HA 0.108 4.448 4.340 0.001 0.000 0.209 225 L C 1.989 178.865 176.870 0.011 0.000 1.094 225 L CA 1.768 56.614 54.840 0.009 0.000 0.763 225 L CB -1.032 41.034 42.059 0.011 0.000 0.908 225 L HN 0.744 nan 8.230 nan 0.000 0.437 226 D N -1.302 119.102 120.400 0.007 0.000 2.117 226 D HA -0.169 4.471 4.640 0.001 0.000 0.197 226 D C 2.397 178.701 176.300 0.007 0.000 0.987 226 D CA 1.511 55.516 54.000 0.007 0.000 0.829 226 D CB -0.245 40.557 40.800 0.005 0.000 0.961 226 D HN 0.449 nan 8.370 nan 0.000 0.460 227 S N -0.204 115.498 115.700 0.004 0.000 2.382 227 S HA -0.175 4.296 4.470 0.001 0.000 0.228 227 S C 1.927 176.531 174.600 0.006 0.000 1.027 227 S CA 0.921 59.122 58.200 0.002 0.000 0.991 227 S CB -0.178 63.020 63.200 -0.003 0.000 0.823 227 S HN -0.005 nan 8.310 nan 0.000 0.469 228 M N 1.929 121.535 119.600 0.010 0.000 2.200 228 M HA 0.367 4.847 4.480 0.001 0.000 0.265 228 M C 2.187 178.501 176.300 0.024 0.000 1.066 228 M CA 1.122 56.434 55.300 0.021 0.000 1.127 228 M CB -0.898 31.718 32.600 0.028 0.000 1.379 228 M HN 0.508 nan 8.290 nan 0.000 0.420 229 A N -1.555 121.277 122.820 0.020 0.000 2.238 229 A HA 0.009 4.330 4.320 0.001 0.000 0.208 229 A C 1.942 179.535 177.584 0.015 0.000 1.177 229 A CA 0.707 52.756 52.037 0.020 0.000 0.804 229 A CB -0.453 18.559 19.000 0.019 0.000 0.823 229 A HN 0.442 nan 8.150 nan 0.000 0.482 230 K N -0.673 119.734 120.400 0.011 0.000 2.379 230 K HA 0.279 4.599 4.320 0.001 0.000 0.194 230 K C -0.013 176.590 176.600 0.005 0.000 1.031 230 K CA -0.105 56.186 56.287 0.007 0.000 1.037 230 K CB 0.058 32.561 32.500 0.005 0.000 0.824 230 K HN 0.419 nan 8.250 nan 0.000 0.516 231 L N 0.906 122.134 121.223 0.007 0.000 2.475 231 L HA 0.216 4.556 4.340 0.001 0.000 0.253 231 L C 0.328 177.197 176.870 -0.002 0.000 1.198 231 L CA -0.559 54.282 54.840 0.002 0.000 0.814 231 L CB 0.457 42.519 42.059 0.005 0.000 1.134 231 L HN -0.093 nan 8.230 nan 0.000 0.478 232 R N 0.313 120.805 120.500 -0.014 0.000 2.643 232 R HA 0.397 4.737 4.340 0.001 0.000 0.272 232 R C -2.421 173.859 176.300 -0.033 0.000 0.995 232 R CA -1.554 54.534 56.100 -0.021 0.000 1.032 232 R CB 0.511 30.794 30.300 -0.029 0.000 1.126 232 R HN 0.298 nan 8.270 nan 0.000 0.505 233 P HA 0.045 nan 4.420 nan 0.000 0.267 233 P C -0.532 176.697 177.300 -0.119 0.000 1.205 233 P CA 0.196 63.275 63.100 -0.034 0.000 0.765 233 P CB 1.179 32.877 31.700 -0.002 0.000 0.828 234 A N 2.299 124.967 122.820 -0.252 0.000 2.072 234 A HA 0.024 4.345 4.320 0.001 0.000 0.216 234 A C 1.024 178.171 177.584 -0.729 0.000 1.156 234 A CA 1.076 52.776 52.037 -0.563 0.000 0.701 234 A CB -0.809 17.686 19.000 -0.842 0.000 0.816 234 A HN 0.499 nan 8.150 nan 0.000 0.458 235 F N -1.169 118.758 119.950 -0.039 0.000 2.711 235 F HA 0.312 4.839 4.527 0.000 0.000 0.296 235 F C 0.319 176.085 175.800 -0.057 0.000 1.096 235 F CA -0.517 57.449 58.000 -0.057 0.000 1.280 235 F CB 0.646 39.608 39.000 -0.063 0.000 1.060 235 F HN 0.004 nan 8.300 nan 0.000 0.608 236 D N 0.494 120.952 120.400 0.096 0.000 2.696 236 D HA 0.194 4.834 4.640 0.001 0.000 0.251 236 D C 0.306 176.613 176.300 0.012 0.000 1.188 236 D CA -0.126 53.896 54.000 0.038 0.000 0.876 236 D CB 1.716 42.530 40.800 0.023 0.000 1.334 236 D HN -0.240 nan 8.370 nan 0.000 0.540 237 K N 1.408 121.810 120.400 0.003 0.000 2.555 237 K HA -0.043 4.277 4.320 0.001 0.000 0.193 237 K C 0.810 177.409 176.600 -0.002 0.000 1.032 237 K CA 0.584 56.868 56.287 -0.004 0.000 1.004 237 K CB 0.021 32.519 32.500 -0.003 0.000 0.804 237 K HN 0.608 nan 8.250 nan 0.000 0.496 238 E N -1.184 119.016 120.200 0.001 0.000 3.428 238 E HA 0.265 4.615 4.350 0.001 0.000 0.191 238 E C 0.375 176.978 176.600 0.005 0.000 0.980 238 E CA -0.412 55.990 56.400 0.002 0.000 1.305 238 E CB 0.266 29.967 29.700 0.001 0.000 1.105 238 E HN 0.023 nan 8.360 nan 0.000 0.455 239 G N 0.154 108.960 108.800 0.010 0.000 2.945 239 G HA2 0.292 4.253 3.960 0.001 0.000 0.156 239 G HA3 0.292 4.253 3.960 0.001 0.000 0.156 239 G C 0.376 175.291 174.900 0.025 0.000 1.375 239 G CA 0.537 45.647 45.100 0.016 0.000 1.039 239 G HN 0.099 nan 8.290 nan 0.000 0.586 240 T N -2.286 112.292 114.554 0.041 0.000 3.154 240 T HA 0.144 4.494 4.350 0.001 0.000 0.258 240 T C 0.180 174.928 174.700 0.079 0.000 0.899 240 T CA 0.088 62.218 62.100 0.050 0.000 0.908 240 T CB 0.032 68.925 68.868 0.042 0.000 1.260 240 T HN 0.210 nan 8.240 nan 0.000 0.521 241 V N 4.359 124.339 119.914 0.112 0.000 2.470 241 V HA 0.504 4.625 4.120 0.001 0.000 0.276 241 V C 0.849 177.053 176.094 0.184 0.000 1.040 241 V CA 0.336 62.752 62.300 0.193 0.000 1.008 241 V CB 0.544 32.522 31.823 0.258 0.000 0.990 241 V HN 0.719 nan 8.190 nan 0.000 0.477 242 T N 2.145 116.797 114.554 0.163 0.000 2.858 242 T HA 0.687 5.037 4.350 0.001 0.000 0.285 242 T C 1.042 175.817 174.700 0.125 0.000 1.052 242 T CA -0.059 62.089 62.100 0.081 0.000 1.009 242 T CB 1.974 70.871 68.868 0.048 0.000 1.241 242 T HN 0.551 nan 8.240 nan 0.000 0.542 243 A N -0.019 122.834 122.820 0.055 0.000 2.015 243 A HA 0.277 4.597 4.320 0.001 0.000 0.219 243 A C 2.274 179.922 177.584 0.106 0.000 1.163 243 A CA 1.635 53.723 52.037 0.085 0.000 0.646 243 A CB -1.522 17.500 19.000 0.037 0.000 0.806 243 A HN 1.109 nan 8.150 nan 0.000 0.448 244 G N 0.895 109.742 108.800 0.078 0.000 2.408 244 G HA2 -0.212 3.748 3.960 0.001 0.000 0.217 244 G HA3 -0.212 3.748 3.960 0.001 0.000 0.217 244 G C 1.114 176.070 174.900 0.093 0.000 1.150 244 G CA 1.186 46.325 45.100 0.064 0.000 0.776 244 G HN 0.762 nan 8.290 nan 0.000 0.542 245 N N 0.070 118.851 118.700 0.135 0.000 2.203 245 N HA 0.457 5.197 4.740 0.001 0.000 0.207 245 N C 0.403 176.051 175.510 0.231 0.000 1.130 245 N CA 0.314 53.468 53.050 0.174 0.000 0.861 245 N CB 0.393 38.980 38.487 0.168 0.000 1.005 245 N HN 0.318 nan 8.380 nan 0.000 0.507 246 A N -0.676 122.291 122.820 0.245 0.000 2.282 246 A HA 0.733 5.054 4.320 0.001 0.000 0.324 246 A C 0.093 177.731 177.584 0.091 0.000 1.119 246 A CA -0.643 51.521 52.037 0.211 0.000 0.880 246 A CB 0.965 20.229 19.000 0.440 0.000 1.294 246 A HN 0.185 nan 8.150 nan 0.000 0.493 247 S N -1.718 113.941 115.700 -0.068 0.000 2.671 247 S HA 0.632 5.103 4.470 0.001 0.000 0.272 247 S C 0.650 175.312 174.600 0.103 0.000 1.174 247 S CA 0.129 58.355 58.200 0.043 0.000 1.004 247 S CB 0.775 63.936 63.200 -0.064 0.000 1.077 247 S HN 1.268 nan 8.310 nan 0.000 0.553 248 G N -0.195 108.643 108.800 0.064 0.000 2.671 248 G HA2 0.602 4.562 3.960 0.001 0.000 0.275 248 G HA3 0.602 4.562 3.960 0.001 0.000 0.275 248 G C -1.415 173.335 174.900 -0.250 0.000 1.368 248 G CA -0.818 44.191 45.100 -0.152 0.000 1.044 248 G HN 0.666 nan 8.290 nan 0.000 0.543 249 L N 0.717 121.724 121.223 -0.360 0.000 2.287 249 L HA 0.465 4.806 4.340 0.001 0.000 0.287 249 L C -0.469 176.253 176.870 -0.246 0.000 1.022 249 L CA -0.546 54.062 54.840 -0.387 0.000 0.814 249 L CB 1.359 42.901 42.059 -0.862 0.000 1.217 249 L HN 0.473 nan 8.230 nan 0.000 0.420 250 N N 1.140 119.750 118.700 -0.149 0.000 2.774 250 N HA 0.553 5.293 4.740 0.001 0.000 0.264 250 N C -1.873 173.638 175.510 0.001 0.000 1.415 250 N CA -0.979 52.017 53.050 -0.090 0.000 0.815 250 N CB 1.920 40.292 38.487 -0.190 0.000 1.514 250 N HN 0.426 nan 8.380 nan 0.000 0.523 251 D N -0.263 120.158 120.400 0.035 0.000 2.649 251 D HA 0.660 5.300 4.640 0.001 0.000 0.249 251 D C -0.245 176.130 176.300 0.126 0.000 1.112 251 D CA -0.537 53.511 54.000 0.080 0.000 0.850 251 D CB 1.877 42.763 40.800 0.144 0.000 1.399 251 D HN 0.636 nan 8.370 nan 0.000 0.503 252 G N -0.458 108.367 108.800 0.042 0.000 2.489 252 G HA2 0.737 4.697 3.960 0.001 0.000 0.305 252 G HA3 0.737 4.697 3.960 0.001 0.000 0.305 252 G C -1.914 172.958 174.900 -0.047 0.000 1.311 252 G CA -0.231 44.881 45.100 0.020 0.000 0.813 252 G HN 0.696 nan 8.290 nan 0.000 0.480 253 A N -1.769 121.024 122.820 -0.045 0.000 2.602 253 A HA 1.144 5.464 4.320 0.001 0.000 0.290 253 A C -0.652 176.923 177.584 -0.014 0.000 1.114 253 A CA 0.211 52.223 52.037 -0.043 0.000 0.683 253 A CB 1.294 20.252 19.000 -0.070 0.000 1.281 253 A HN 2.661 nan 8.150 nan 0.000 0.416 254 A N -0.989 121.825 122.820 -0.009 0.000 2.583 254 A HA 0.954 5.275 4.320 0.001 0.000 0.298 254 A C -0.568 177.018 177.584 0.003 0.000 1.055 254 A CA 0.391 52.434 52.037 0.011 0.000 0.714 254 A CB 0.305 19.319 19.000 0.022 0.000 1.277 254 A HN 2.754 nan 8.150 nan 0.000 0.406 255 A N -0.028 122.804 122.820 0.020 0.000 2.515 255 A HA 1.130 5.451 4.320 0.001 0.000 0.299 255 A C -0.599 176.996 177.584 0.019 0.000 1.179 255 A CA -0.089 51.950 52.037 0.002 0.000 0.656 255 A CB 0.718 19.709 19.000 -0.015 0.000 1.306 255 A HN 2.757 nan 8.150 nan 0.000 0.459 256 A N -0.383 122.434 122.820 -0.004 0.000 2.513 256 A HA 0.626 4.946 4.320 0.001 0.000 0.296 256 A C -1.454 176.120 177.584 -0.016 0.000 1.052 256 A CA -0.250 51.785 52.037 -0.004 0.000 0.714 256 A CB 0.940 19.931 19.000 -0.014 0.000 1.279 256 A HN 1.780 nan 8.150 nan 0.000 0.397 257 L N 3.262 124.480 121.223 -0.008 0.000 2.281 257 L HA 0.573 4.913 4.340 0.001 0.000 0.285 257 L C -1.207 175.654 176.870 -0.014 0.000 1.074 257 L CA -0.620 54.213 54.840 -0.011 0.000 0.817 257 L CB 0.505 42.563 42.059 -0.001 0.000 1.168 257 L HN 0.584 nan 8.230 nan 0.000 0.434 258 L N 6.752 127.965 121.223 -0.017 0.000 2.329 258 L HA 0.644 4.984 4.340 0.001 0.000 0.279 258 L C -0.031 176.835 176.870 -0.007 0.000 1.014 258 L CA -0.319 54.512 54.840 -0.015 0.000 0.814 258 L CB 1.411 43.457 42.059 -0.022 0.000 1.257 258 L HN 0.798 nan 8.230 nan 0.000 0.424 259 M N 0.252 119.850 119.600 -0.003 0.000 2.644 259 M HA 0.582 5.062 4.480 0.001 0.000 0.273 259 M C -0.174 176.129 176.300 0.006 0.000 1.253 259 M CA -0.759 54.542 55.300 0.003 0.000 0.852 259 M CB 2.125 34.727 32.600 0.003 0.000 1.708 259 M HN 0.437 nan 8.290 nan 0.000 0.471 260 S N -0.250 115.456 115.700 0.009 0.000 2.559 260 S HA 0.012 4.482 4.470 0.001 0.000 0.282 260 S C 0.765 175.371 174.600 0.010 0.000 1.336 260 S CA 0.521 58.728 58.200 0.012 0.000 1.037 260 S CB 0.840 64.048 63.200 0.013 0.000 0.853 260 S HN 0.987 nan 8.310 nan 0.000 0.523 261 E N 2.016 122.224 120.200 0.013 0.000 2.097 261 E HA -0.231 4.119 4.350 0.001 0.000 0.196 261 E C 2.085 178.692 176.600 0.011 0.000 1.000 261 E CA 1.404 57.812 56.400 0.013 0.000 0.804 261 E CB -0.628 29.083 29.700 0.017 0.000 0.740 261 E HN 0.861 nan 8.360 nan 0.000 0.454 262 A N 0.741 123.569 122.820 0.012 0.000 1.898 262 A HA -0.215 4.106 4.320 0.001 0.000 0.216 262 A C 2.049 179.639 177.584 0.009 0.000 1.181 262 A CA 1.678 53.721 52.037 0.011 0.000 0.620 262 A CB -0.595 18.412 19.000 0.011 0.000 0.819 262 A HN 0.407 nan 8.150 nan 0.000 0.442 263 E N -0.006 120.200 120.200 0.009 0.000 2.110 263 E HA -0.091 4.259 4.350 0.001 0.000 0.193 263 E C 2.011 178.615 176.600 0.007 0.000 0.988 263 E CA 1.276 57.681 56.400 0.008 0.000 0.804 263 E CB -0.306 29.399 29.700 0.008 0.000 0.745 263 E HN 0.527 nan 8.360 nan 0.000 0.458 264 A N 0.092 122.916 122.820 0.007 0.000 1.902 264 A HA -0.208 4.112 4.320 0.001 0.000 0.217 264 A C 2.345 179.933 177.584 0.006 0.000 1.181 264 A CA 1.907 53.947 52.037 0.005 0.000 0.623 264 A CB -0.989 18.013 19.000 0.004 0.000 0.818 264 A HN 0.347 nan 8.150 nan 0.000 0.443 265 S N -0.659 115.046 115.700 0.007 0.000 2.356 265 S HA -0.204 4.267 4.470 0.001 0.000 0.223 265 S C 2.180 176.785 174.600 0.007 0.000 1.032 265 S CA 1.417 59.621 58.200 0.007 0.000 1.005 265 S CB -0.398 62.807 63.200 0.008 0.000 0.867 265 S HN 0.589 nan 8.310 nan 0.000 0.449 266 R N 0.356 120.860 120.500 0.007 0.000 2.113 266 R HA -0.080 4.260 4.340 0.001 0.000 0.244 266 R C 2.362 178.666 176.300 0.007 0.000 1.142 266 R CA 2.056 58.160 56.100 0.007 0.000 0.953 266 R CB -0.267 30.038 30.300 0.007 0.000 0.860 266 R HN 0.442 nan 8.270 nan 0.000 0.438 267 R N -0.969 119.535 120.500 0.007 0.000 2.310 267 R HA 0.112 4.452 4.340 0.001 0.000 0.202 267 R C 1.024 177.328 176.300 0.007 0.000 0.933 267 R CA 0.511 56.615 56.100 0.007 0.000 1.054 267 R CB 0.586 30.890 30.300 0.007 0.000 0.985 267 R HN 0.419 nan 8.270 nan 0.000 0.489 268 G N 1.572 110.376 108.800 0.007 0.000 2.153 268 G HA2 -0.287 3.674 3.960 0.001 0.000 0.252 268 G HA3 -0.287 3.674 3.960 0.001 0.000 0.252 268 G C 0.132 175.036 174.900 0.007 0.000 0.994 268 G CA -0.095 45.009 45.100 0.007 0.000 0.698 268 G HN 0.253 nan 8.290 nan 0.000 0.521 269 I N 0.668 121.242 120.570 0.006 0.000 2.474 269 I HA 0.238 4.409 4.170 0.001 0.000 0.287 269 I C 0.314 176.433 176.117 0.002 0.000 1.048 269 I CA -0.376 60.927 61.300 0.005 0.000 1.383 269 I CB 1.113 39.116 38.000 0.004 0.000 1.412 269 I HN -0.031 nan 8.210 nan 0.000 0.531 270 Q N 7.019 126.819 119.800 0.000 0.000 2.509 270 Q HA 0.360 4.700 4.340 0.001 0.000 0.230 270 Q C -2.295 173.695 176.000 -0.017 0.000 1.089 270 Q CA -1.907 53.893 55.803 -0.005 0.000 0.901 270 Q CB 0.567 29.304 28.738 -0.002 0.000 1.208 270 Q HN 0.313 nan 8.270 nan 0.000 0.529 271 P HA 0.018 nan 4.420 nan 0.000 0.269 271 P C 0.444 177.709 177.300 -0.058 0.000 1.209 271 P CA -0.402 62.679 63.100 -0.032 0.000 0.776 271 P CB 0.756 32.446 31.700 -0.018 0.000 0.876 272 L N 1.157 122.321 121.223 -0.099 0.000 2.610 272 L HA 0.309 4.649 4.340 0.001 0.000 0.232 272 L C 1.195 178.006 176.870 -0.099 0.000 1.149 272 L CA 0.808 55.554 54.840 -0.156 0.000 0.872 272 L CB -1.439 40.446 42.059 -0.291 0.000 0.992 272 L HN 0.665 nan 8.230 nan 0.000 0.447 273 G N -0.837 107.933 108.800 -0.050 0.000 2.376 273 G HA2 0.207 4.167 3.960 0.001 0.000 0.302 273 G HA3 0.207 4.167 3.960 0.001 0.000 0.302 273 G C -1.301 173.605 174.900 0.010 0.000 1.586 273 G CA -1.028 44.066 45.100 -0.009 0.000 0.907 273 G HN -0.035 nan 8.290 nan 0.000 0.655 274 R N 1.176 121.700 120.500 0.039 0.000 2.312 274 R HA 0.581 4.922 4.340 0.001 0.000 0.311 274 R C -0.191 176.139 176.300 0.051 0.000 1.004 274 R CA -0.830 55.296 56.100 0.044 0.000 0.902 274 R CB 0.629 30.963 30.300 0.057 0.000 1.073 274 R HN 0.403 nan 8.270 nan 0.000 0.457 275 I N 7.107 127.698 120.570 0.035 0.000 2.311 275 I HA -0.017 4.154 4.170 0.001 0.000 0.297 275 I C 1.666 177.799 176.117 0.027 0.000 1.131 275 I CA -0.338 60.983 61.300 0.034 0.000 1.289 275 I CB 1.225 39.243 38.000 0.029 0.000 1.446 275 I HN 0.645 nan 8.210 nan 0.000 0.524 276 V N 2.732 122.639 119.914 -0.011 0.000 2.379 276 V HA 0.013 4.133 4.120 0.001 0.000 0.245 276 V C 0.888 176.915 176.094 -0.111 0.000 1.044 276 V CA 1.279 63.536 62.300 -0.072 0.000 1.036 276 V CB -0.309 31.415 31.823 -0.165 0.000 0.664 276 V HN 0.738 nan 8.190 nan 0.000 0.453 277 S N -0.350 115.276 115.700 -0.123 0.000 2.588 277 S HA 0.653 5.124 4.470 0.001 0.000 0.269 277 S C -1.366 173.273 174.600 0.066 0.000 1.157 277 S CA -0.278 57.868 58.200 -0.090 0.000 0.824 277 S CB 1.976 65.022 63.200 -0.257 0.000 1.126 277 S HN 1.360 nan 8.310 nan 0.000 0.464 278 W N 0.687 121.936 121.300 -0.084 0.000 3.074 278 W HA 0.808 5.468 4.660 0.001 0.000 0.332 278 W C -1.859 174.644 176.519 -0.027 0.000 1.253 278 W CA -0.786 56.532 57.345 -0.044 0.000 1.180 278 W CB 0.971 30.418 29.460 -0.023 0.000 1.445 278 W HN 1.498 nan 8.180 nan 0.000 0.573 279 A N 1.355 124.141 122.820 -0.057 0.000 2.599 279 A HA 0.634 4.955 4.320 0.001 0.000 0.294 279 A C -1.694 175.914 177.584 0.041 0.000 1.055 279 A CA -0.358 51.437 52.037 -0.404 0.000 0.683 279 A CB 1.551 20.377 19.000 -0.289 0.000 1.278 279 A HN 0.819 nan 8.150 nan 0.000 0.412 280 T N 0.756 115.306 114.554 -0.007 0.000 2.928 280 T HA 0.629 4.980 4.350 0.001 0.000 0.296 280 T C -1.331 173.402 174.700 0.054 0.000 1.000 280 T CA -0.253 61.934 62.100 0.144 0.000 0.989 280 T CB 0.848 69.900 68.868 0.308 0.000 1.005 280 T HN 1.236 nan 8.240 nan 0.000 0.442 281 V N 3.267 123.214 119.914 0.055 0.000 2.914 281 V HA 0.897 5.017 4.120 0.001 0.000 0.314 281 V C 0.839 176.962 176.094 0.048 0.000 1.084 281 V CA -0.920 61.400 62.300 0.032 0.000 0.963 281 V CB 2.140 33.970 31.823 0.011 0.000 1.025 281 V HN 1.036 nan 8.190 nan 0.000 0.432 282 G N 0.778 109.600 108.800 0.037 0.000 2.389 282 G HA2 0.739 4.699 3.960 0.001 0.000 0.328 282 G HA3 0.739 4.699 3.960 0.001 0.000 0.328 282 G C -0.609 174.308 174.900 0.029 0.000 1.133 282 G CA -0.184 44.940 45.100 0.039 0.000 0.891 282 G HN 1.158 nan 8.290 nan 0.000 0.485 283 V N -1.392 118.543 119.914 0.035 0.000 3.076 283 V HA 0.665 4.785 4.120 0.001 0.000 0.311 283 V C -0.884 175.226 176.094 0.027 0.000 1.346 283 V CA -1.180 61.139 62.300 0.031 0.000 1.056 283 V CB 1.622 33.473 31.823 0.046 0.000 1.093 283 V HN 0.524 nan 8.190 nan 0.000 0.468 284 D N 1.014 121.430 120.400 0.027 0.000 2.351 284 D HA 0.399 5.039 4.640 0.001 0.000 0.251 284 D C -1.787 174.544 176.300 0.052 0.000 1.137 284 D CA -1.705 52.312 54.000 0.027 0.000 0.879 284 D CB 1.897 42.706 40.800 0.016 0.000 1.181 284 D HN 0.355 nan 8.370 nan 0.000 0.448 285 P HA -0.151 nan 4.420 nan 0.000 0.217 285 P C 1.006 178.365 177.300 0.099 0.000 1.148 285 P CA 1.389 64.589 63.100 0.166 0.000 0.828 285 P CB 0.263 32.163 31.700 0.333 0.000 0.783 286 K N -0.444 119.926 120.400 -0.050 0.000 2.152 286 K HA -0.071 4.250 4.320 0.001 0.000 0.206 286 K C 0.990 177.559 176.600 -0.051 0.000 1.048 286 K CA 1.574 57.755 56.287 -0.177 0.000 0.933 286 K CB -0.424 31.871 32.500 -0.342 0.000 0.721 286 K HN 0.188 nan 8.250 nan 0.000 0.447 287 V N -0.594 119.314 119.914 -0.012 0.000 2.699 287 V HA 0.142 4.262 4.120 0.001 0.000 0.311 287 V C 0.859 176.980 176.094 0.045 0.000 1.160 287 V CA -0.559 61.751 62.300 0.018 0.000 1.313 287 V CB 0.084 31.932 31.823 0.042 0.000 1.553 287 V HN 0.141 nan 8.190 nan 0.000 0.630 288 M N 0.412 120.044 119.600 0.052 0.000 2.435 288 M HA 0.186 4.667 4.480 0.001 0.000 0.262 288 M C 1.643 177.990 176.300 0.078 0.000 1.065 288 M CA 2.346 57.692 55.300 0.076 0.000 1.076 288 M CB -1.198 31.460 32.600 0.096 0.000 1.403 288 M HN 0.315 nan 8.290 nan 0.000 0.454 289 G N 0.131 108.969 108.800 0.065 0.000 2.534 289 G HA2 -0.091 3.869 3.960 0.001 0.000 0.217 289 G HA3 -0.091 3.869 3.960 0.001 0.000 0.217 289 G C 1.546 176.468 174.900 0.036 0.000 1.128 289 G CA 0.906 46.045 45.100 0.065 0.000 0.784 289 G HN 0.674 nan 8.290 nan 0.000 0.542 290 T N -1.634 112.950 114.554 0.050 0.000 3.055 290 T HA 0.149 4.499 4.350 0.001 0.000 0.265 290 T C 2.412 177.145 174.700 0.055 0.000 1.111 290 T CA 1.104 63.238 62.100 0.056 0.000 1.118 290 T CB -0.208 68.732 68.868 0.120 0.000 0.909 290 T HN 0.199 nan 8.240 nan 0.000 0.501 291 G N 3.178 112.016 108.800 0.064 0.000 2.759 291 G HA2 -0.269 3.692 3.960 0.001 0.000 0.224 291 G HA3 -0.269 3.692 3.960 0.001 0.000 0.224 291 G C -0.493 174.448 174.900 0.068 0.000 1.173 291 G CA 1.297 46.438 45.100 0.069 0.000 0.770 291 G HN 0.479 nan 8.290 nan 0.000 0.626 292 P HA -0.044 nan 4.420 nan 0.000 0.219 292 P C 1.870 179.213 177.300 0.071 0.000 1.146 292 P CA 0.762 63.919 63.100 0.095 0.000 0.808 292 P CB -0.078 31.694 31.700 0.120 0.000 0.779 293 I N 0.729 121.315 120.570 0.027 0.000 2.090 293 I HA -0.155 4.015 4.170 0.001 0.000 0.236 293 I C -0.355 175.762 176.117 -0.001 0.000 1.064 293 I CA 1.952 63.243 61.300 -0.015 0.000 1.324 293 I CB -2.086 35.907 38.000 -0.011 0.000 1.044 293 I HN 0.041 nan 8.210 nan 0.000 0.399 294 P HA -0.150 nan 4.420 nan 0.000 0.218 294 P C 1.354 178.660 177.300 0.010 0.000 1.149 294 P CA 1.923 65.028 63.100 0.009 0.000 0.817 294 P CB -0.022 31.687 31.700 0.014 0.000 0.785 295 A N 0.356 123.195 122.820 0.031 0.000 1.858 295 A HA -0.129 4.191 4.320 0.001 0.000 0.216 295 A C 2.531 180.144 177.584 0.049 0.000 1.190 295 A CA 2.146 54.208 52.037 0.041 0.000 0.617 295 A CB -1.534 17.513 19.000 0.079 0.000 0.827 295 A HN 0.161 nan 8.150 nan 0.000 0.443 296 S N -0.769 114.982 115.700 0.084 0.000 2.423 296 S HA -0.088 4.382 4.470 0.001 0.000 0.231 296 S C 2.028 176.678 174.600 0.084 0.000 1.014 296 S CA 1.106 59.387 58.200 0.135 0.000 0.965 296 S CB -0.243 63.107 63.200 0.250 0.000 0.785 296 S HN 0.557 nan 8.310 nan 0.000 0.495 297 R N 0.738 121.254 120.500 0.027 0.000 2.119 297 R HA 0.119 4.459 4.340 0.001 0.000 0.222 297 R C 2.231 178.525 176.300 -0.010 0.000 1.088 297 R CA 0.628 56.731 56.100 0.005 0.000 0.984 297 R CB -0.067 30.222 30.300 -0.017 0.000 0.884 297 R HN 0.075 nan 8.270 nan 0.000 0.447 298 K N 0.917 121.300 120.400 -0.028 0.000 2.076 298 K HA 0.057 4.378 4.320 0.001 0.000 0.204 298 K C 1.962 178.504 176.600 -0.098 0.000 1.051 298 K CA 1.184 57.429 56.287 -0.070 0.000 0.949 298 K CB -0.199 32.244 32.500 -0.095 0.000 0.726 298 K HN 0.086 nan 8.250 nan 0.000 0.443 299 A N 1.716 124.490 122.820 -0.077 0.000 1.869 299 A HA -0.205 4.115 4.320 0.001 0.000 0.218 299 A C 2.378 179.894 177.584 -0.114 0.000 1.203 299 A CA 1.784 53.767 52.037 -0.091 0.000 0.638 299 A CB -0.905 18.090 19.000 -0.008 0.000 0.831 299 A HN 0.288 nan 8.150 nan 0.000 0.450 300 L N -0.968 120.237 121.223 -0.030 0.000 2.046 300 L HA -0.222 4.118 4.340 0.001 0.000 0.208 300 L C 2.716 179.569 176.870 -0.029 0.000 1.077 300 L CA 1.867 56.714 54.840 0.012 0.000 0.747 300 L CB -0.507 41.627 42.059 0.126 0.000 0.896 300 L HN 0.678 nan 8.230 nan 0.000 0.432 301 E N 0.397 120.576 120.200 -0.036 0.000 2.110 301 E HA -0.249 4.102 4.350 0.001 0.000 0.193 301 E C 2.320 178.869 176.600 -0.086 0.000 0.988 301 E CA 1.149 57.523 56.400 -0.043 0.000 0.804 301 E CB 0.086 29.759 29.700 -0.044 0.000 0.745 301 E HN 0.360 nan 8.360 nan 0.000 0.458 302 R N -0.517 119.901 120.500 -0.137 0.000 2.148 302 R HA 0.032 4.372 4.340 0.001 0.000 0.223 302 R C 2.123 178.295 176.300 -0.214 0.000 1.088 302 R CA 0.871 56.870 56.100 -0.168 0.000 0.985 302 R CB 0.010 30.184 30.300 -0.210 0.000 0.880 302 R HN 0.159 nan 8.270 nan 0.000 0.451 303 A N -0.245 122.374 122.820 -0.335 0.000 2.123 303 A HA 0.164 4.484 4.320 0.001 0.000 0.214 303 A C 1.439 178.820 177.584 -0.340 0.000 1.152 303 A CA 0.840 52.524 52.037 -0.589 0.000 0.728 303 A CB -0.073 18.111 19.000 -1.360 0.000 0.814 303 A HN 0.416 nan 8.150 nan 0.000 0.464 304 G N -2.534 106.199 108.800 -0.111 0.000 2.153 304 G HA2 -0.245 3.715 3.960 0.001 0.000 0.252 304 G HA3 -0.245 3.715 3.960 0.001 0.000 0.252 304 G C -0.226 174.844 174.900 0.284 0.000 0.994 304 G CA 0.353 45.498 45.100 0.074 0.000 0.698 304 G HN 0.368 nan 8.290 nan 0.000 0.521 305 W N 0.633 121.947 121.300 0.024 0.000 2.381 305 W HA 0.698 5.358 4.660 0.001 0.000 0.329 305 W C 0.771 177.310 176.519 0.033 0.000 1.157 305 W CA -1.578 55.786 57.345 0.032 0.000 1.240 305 W CB 0.645 30.131 29.460 0.043 0.000 1.199 305 W HN 0.019 nan 8.180 nan 0.000 0.579 306 K N 1.437 121.978 120.400 0.234 0.000 2.102 306 K HA 0.270 4.590 4.320 0.001 0.000 0.244 306 K C 1.205 177.912 176.600 0.178 0.000 1.021 306 K CA -0.628 55.752 56.287 0.155 0.000 0.913 306 K CB 0.976 33.530 32.500 0.091 0.000 1.062 306 K HN 0.284 nan 8.250 nan 0.000 0.485 307 I N 0.656 121.315 120.570 0.148 0.000 2.493 307 I HA -0.140 4.030 4.170 0.001 0.000 0.254 307 I C 1.904 178.123 176.117 0.170 0.000 1.160 307 I CA 1.279 62.692 61.300 0.188 0.000 1.445 307 I CB -0.184 37.893 38.000 0.129 0.000 1.086 307 I HN 0.834 nan 8.210 nan 0.000 0.433 308 G N -0.285 108.578 108.800 0.105 0.000 2.920 308 G HA2 -0.107 3.853 3.960 0.001 0.000 0.208 308 G HA3 -0.107 3.853 3.960 0.001 0.000 0.208 308 G C 0.981 175.896 174.900 0.024 0.000 1.159 308 G CA 0.189 45.332 45.100 0.071 0.000 0.784 308 G HN 0.255 nan 8.290 nan 0.000 0.535 309 D N 0.210 120.614 120.400 0.007 0.000 2.333 309 D HA 0.067 4.707 4.640 0.001 0.000 0.208 309 D C 1.198 177.405 176.300 -0.156 0.000 0.984 309 D CA -0.008 53.928 54.000 -0.108 0.000 0.873 309 D CB 0.328 41.012 40.800 -0.193 0.000 0.935 309 D HN 0.238 nan 8.370 nan 0.000 0.521 310 L N 1.507 122.712 121.223 -0.031 0.000 2.416 310 L HA 0.067 4.407 4.340 0.001 0.000 0.272 310 L C 1.198 178.043 176.870 -0.043 0.000 1.161 310 L CA 0.048 54.874 54.840 -0.023 0.000 0.845 310 L CB 0.949 43.069 42.059 0.102 0.000 1.119 310 L HN -0.176 nan 8.230 nan 0.000 0.464 311 D N 2.418 122.774 120.400 -0.073 0.000 2.392 311 D HA 0.189 4.829 4.640 0.001 0.000 0.206 311 D C -0.176 176.090 176.300 -0.055 0.000 1.046 311 D CA 0.598 54.562 54.000 -0.060 0.000 0.865 311 D CB 1.089 41.847 40.800 -0.070 0.000 0.969 311 D HN 0.135 nan 8.370 nan 0.000 0.509 312 L N 0.494 121.682 121.223 -0.059 0.000 2.505 312 L HA 0.338 4.679 4.340 0.001 0.000 0.259 312 L C -1.645 175.155 176.870 -0.117 0.000 0.952 312 L CA -0.709 54.084 54.840 -0.077 0.000 0.840 312 L CB 2.714 44.745 42.059 -0.046 0.000 1.358 312 L HN -0.347 nan 8.230 nan 0.000 0.409 313 V N 3.024 122.818 119.914 -0.200 0.000 2.612 313 V HA 0.499 4.619 4.120 0.001 0.000 0.301 313 V C -0.900 175.056 176.094 -0.231 0.000 1.059 313 V CA -0.749 61.364 62.300 -0.311 0.000 0.886 313 V CB 1.912 33.292 31.823 -0.738 0.000 1.007 313 V HN 0.621 nan 8.190 nan 0.000 0.426 314 E N 3.380 123.495 120.200 -0.141 0.000 2.081 314 E HA 0.649 5.000 4.350 0.001 0.000 0.276 314 E C -0.334 176.219 176.600 -0.078 0.000 0.950 314 E CA -0.285 56.065 56.400 -0.084 0.000 0.776 314 E CB 2.184 31.873 29.700 -0.020 0.000 1.094 314 E HN 0.792 nan 8.360 nan 0.000 0.402 315 A N 4.260 127.042 122.820 -0.065 0.000 2.285 315 A HA 0.269 4.589 4.320 0.001 0.000 0.310 315 A C 0.040 177.647 177.584 0.038 0.000 1.266 315 A CA -0.816 51.229 52.037 0.012 0.000 0.832 315 A CB 0.415 19.454 19.000 0.066 0.000 1.163 315 A HN 0.475 nan 8.150 nan 0.000 0.499 316 N N 1.864 120.576 118.700 0.020 0.000 2.412 316 N HA 0.005 4.745 4.740 0.001 0.000 0.258 316 N C -0.096 175.387 175.510 -0.045 0.000 1.236 316 N CA 0.657 53.687 53.050 -0.034 0.000 0.882 316 N CB 0.423 38.872 38.487 -0.062 0.000 1.066 316 N HN 0.627 nan 8.380 nan 0.000 0.465 317 E N 2.627 122.785 120.200 -0.071 0.000 2.201 317 E HA 0.197 4.548 4.350 0.001 0.000 0.272 317 E C 0.470 176.958 176.600 -0.188 0.000 1.228 317 E CA -0.445 55.946 56.400 -0.014 0.000 1.305 317 E CB 0.188 29.965 29.700 0.127 0.000 1.381 317 E HN 0.649 nan 8.360 nan 0.000 0.475 318 A N 2.041 124.703 122.820 -0.264 0.000 1.877 318 A HA -0.072 4.248 4.320 0.001 0.000 0.216 318 A C 0.396 177.542 177.584 -0.731 0.000 1.186 318 A CA 1.177 52.929 52.037 -0.475 0.000 0.620 318 A CB 0.029 18.913 19.000 -0.193 0.000 0.822 318 A HN 0.380 nan 8.150 nan 0.000 0.443 319 F N -3.781 116.182 119.950 0.022 0.000 2.581 319 F HA 0.577 5.104 4.527 0.000 0.000 0.311 319 F C 0.961 176.756 175.800 -0.009 0.000 1.113 319 F CA -0.443 57.581 58.000 0.041 0.000 0.935 319 F CB 1.652 40.665 39.000 0.022 0.000 1.232 319 F HN 0.066 nan 8.300 nan 0.000 0.445 320 A N 1.941 124.886 122.820 0.208 0.000 2.024 320 A HA -0.016 4.304 4.320 0.001 0.000 0.220 320 A C 2.183 179.707 177.584 -0.100 0.000 1.164 320 A CA 2.084 54.158 52.037 0.061 0.000 0.643 320 A CB -0.840 18.298 19.000 0.230 0.000 0.806 320 A HN 0.910 nan 8.150 nan 0.000 0.451 321 A N 0.417 123.253 122.820 0.027 0.000 1.845 321 A HA -0.206 4.114 4.320 0.001 0.000 0.215 321 A C 2.154 179.667 177.584 -0.117 0.000 1.195 321 A CA 2.106 54.123 52.037 -0.034 0.000 0.616 321 A CB -0.687 18.311 19.000 -0.003 0.000 0.832 321 A HN 0.698 nan 8.150 nan 0.000 0.443 322 Q N -0.103 119.663 119.800 -0.057 0.000 2.172 322 Q HA 0.231 4.571 4.340 0.001 0.000 0.200 322 Q C 1.812 177.690 176.000 -0.205 0.000 0.964 322 Q CA 1.900 57.638 55.803 -0.108 0.000 0.855 322 Q CB -0.901 27.848 28.738 0.018 0.000 0.918 322 Q HN 0.480 nan 8.270 nan 0.000 0.444 323 A N 0.828 123.499 122.820 -0.247 0.000 1.845 323 A HA -0.184 4.136 4.320 0.001 0.000 0.215 323 A C 2.404 179.670 177.584 -0.530 0.000 1.195 323 A CA 1.461 53.265 52.037 -0.388 0.000 0.616 323 A CB -1.327 17.302 19.000 -0.618 0.000 0.832 323 A HN 0.614 nan 8.150 nan 0.000 0.443 324 C N -0.990 117.881 119.300 -0.715 0.000 2.396 324 C HA -0.060 4.401 4.460 0.001 0.000 0.277 324 C C 3.298 178.054 174.990 -0.392 0.000 1.231 324 C CA 1.041 59.762 59.018 -0.495 0.000 1.775 324 C CB -1.457 26.072 27.740 -0.352 0.000 2.036 324 C HN 0.688 nan 8.230 nan 0.000 0.484 325 A N -0.313 122.200 122.820 -0.512 0.000 1.872 325 A HA -0.027 4.293 4.320 0.001 0.000 0.214 325 A C 2.286 179.341 177.584 -0.881 0.000 1.187 325 A CA 1.747 53.222 52.037 -0.938 0.000 0.614 325 A CB -0.751 17.486 19.000 -1.271 0.000 0.826 325 A HN 0.323 nan 8.150 nan 0.000 0.442 326 V N 1.219 120.829 119.914 -0.506 0.000 2.282 326 V HA -0.320 3.801 4.120 0.001 0.000 0.249 326 V C 2.351 178.297 176.094 -0.247 0.000 1.057 326 V CA 2.416 64.540 62.300 -0.294 0.000 1.032 326 V CB -1.092 30.691 31.823 -0.066 0.000 0.645 326 V HN 0.563 nan 8.190 nan 0.000 0.447 327 N N -0.053 118.592 118.700 -0.092 0.000 2.104 327 N HA -0.186 4.555 4.740 0.001 0.000 0.190 327 N C 1.805 177.224 175.510 -0.151 0.000 1.024 327 N CA 1.425 54.516 53.050 0.068 0.000 0.853 327 N CB -0.362 38.240 38.487 0.192 0.000 1.008 327 N HN 0.469 nan 8.380 nan 0.000 0.424 328 K N 0.472 120.733 120.400 -0.231 0.000 2.097 328 K HA -0.115 4.206 4.320 0.001 0.000 0.206 328 K C 1.612 178.120 176.600 -0.152 0.000 1.049 328 K CA 1.276 57.456 56.287 -0.177 0.000 0.933 328 K CB -0.014 32.355 32.500 -0.218 0.000 0.717 328 K HN 0.204 nan 8.250 nan 0.000 0.442 329 D N 0.112 120.350 120.400 -0.271 0.000 2.110 329 D HA -0.104 4.536 4.640 0.001 0.000 0.202 329 D C 1.825 177.991 176.300 -0.222 0.000 0.975 329 D CA 0.940 54.871 54.000 -0.115 0.000 0.839 329 D CB 0.208 40.957 40.800 -0.085 0.000 0.996 329 D HN 0.182 nan 8.370 nan 0.000 0.464 330 L N -0.231 120.706 121.223 -0.477 0.000 2.240 330 L HA 0.100 4.441 4.340 0.001 0.000 0.211 330 L C 1.944 178.479 176.870 -0.559 0.000 1.106 330 L CA 0.809 55.236 54.840 -0.687 0.000 0.793 330 L CB -0.316 40.875 42.059 -1.445 0.000 0.927 330 L HN 0.270 nan 8.230 nan 0.000 0.446 331 G N -0.317 108.211 108.800 -0.452 0.000 2.184 331 G HA2 -0.271 3.690 3.960 0.001 0.000 0.264 331 G HA3 -0.271 3.690 3.960 0.001 0.000 0.264 331 G C -0.010 174.885 174.900 -0.007 0.000 0.975 331 G CA 0.240 45.242 45.100 -0.163 0.000 0.642 331 G HN 0.395 nan 8.290 nan 0.000 0.536 332 W N 0.766 122.081 121.300 0.024 0.000 2.148 332 W HA 0.573 5.233 4.660 0.000 0.000 0.347 332 W C 0.127 176.662 176.519 0.026 0.000 1.288 332 W CA -2.073 55.289 57.345 0.028 0.000 1.252 332 W CB 0.138 29.618 29.460 0.034 0.000 1.156 332 W HN 0.091 nan 8.180 nan 0.000 0.580 333 D N 3.706 124.281 120.400 0.292 0.000 2.451 333 D HA -0.011 4.629 4.640 0.001 0.000 0.254 333 D C -0.953 175.436 176.300 0.148 0.000 1.204 333 D CA -1.543 52.558 54.000 0.168 0.000 0.896 333 D CB 1.024 41.880 40.800 0.093 0.000 1.136 333 D HN 0.184 nan 8.370 nan 0.000 0.499 334 P HA -0.103 nan 4.420 nan 0.000 0.234 334 P C 1.024 178.353 177.300 0.049 0.000 1.167 334 P CA 0.501 63.679 63.100 0.130 0.000 0.763 334 P CB 0.126 31.923 31.700 0.162 0.000 0.835 335 S N 0.833 116.552 115.700 0.031 0.000 2.406 335 S HA -0.092 4.378 4.470 0.001 0.000 0.228 335 S C 1.877 176.461 174.600 -0.027 0.000 1.020 335 S CA 0.653 58.852 58.200 -0.000 0.000 0.965 335 S CB -1.487 61.716 63.200 0.004 0.000 0.798 335 S HN 0.344 nan 8.310 nan 0.000 0.488 336 I N -0.109 120.438 120.570 -0.037 0.000 3.749 336 I HA 0.401 4.571 4.170 0.001 0.000 0.314 336 I C -0.601 175.433 176.117 -0.139 0.000 1.267 336 I CA -0.388 60.867 61.300 -0.074 0.000 1.169 336 I CB 0.033 37.993 38.000 -0.066 0.000 1.009 336 I HN -0.016 nan 8.210 nan 0.000 0.444 337 V N 2.837 122.672 119.914 -0.132 0.000 2.398 337 V HA 0.304 4.424 4.120 0.001 0.000 0.286 337 V C 0.024 176.067 176.094 -0.085 0.000 1.026 337 V CA -0.633 61.565 62.300 -0.170 0.000 0.868 337 V CB 0.927 32.659 31.823 -0.152 0.000 0.982 337 V HN 0.544 nan 8.190 nan 0.000 0.443 338 N N 3.002 121.656 118.700 -0.078 0.000 2.686 338 N HA -0.151 4.589 4.740 0.001 0.000 0.261 338 N C 0.968 176.453 175.510 -0.041 0.000 1.001 338 N CA 0.731 53.757 53.050 -0.041 0.000 0.764 338 N CB -0.821 37.646 38.487 -0.033 0.000 0.898 338 N HN 0.479 nan 8.380 nan 0.000 0.544 339 V N -0.103 119.789 119.914 -0.037 0.000 2.469 339 V HA -0.215 3.905 4.120 0.001 0.000 0.251 339 V C 1.384 177.457 176.094 -0.035 0.000 1.064 339 V CA 1.766 64.041 62.300 -0.041 0.000 1.066 339 V CB -0.092 31.707 31.823 -0.040 0.000 0.667 339 V HN 0.508 nan 8.190 nan 0.000 0.461 340 N N 0.083 118.790 118.700 0.012 0.000 2.389 340 N HA 0.359 5.099 4.740 0.001 0.000 0.260 340 N C 0.520 176.129 175.510 0.166 0.000 1.191 340 N CA 0.848 53.928 53.050 0.051 0.000 0.885 340 N CB 0.706 39.243 38.487 0.083 0.000 1.162 340 N HN 0.493 nan 8.380 nan 0.000 0.512 341 G N -0.777 108.048 108.800 0.041 0.000 2.855 341 G HA2 0.002 3.963 3.960 0.001 0.000 0.352 341 G HA3 0.002 3.963 3.960 0.001 0.000 0.352 341 G C -0.004 174.902 174.900 0.010 0.000 1.415 341 G CA -0.466 44.635 45.100 0.002 0.000 0.871 341 G HN 0.528 nan 8.290 nan 0.000 0.543 342 G N -2.388 106.395 108.800 -0.028 0.000 3.243 342 G HA2 0.821 4.781 3.960 0.001 0.000 0.248 342 G HA3 0.821 4.781 3.960 0.001 0.000 0.248 342 G C 1.134 176.023 174.900 -0.018 0.000 1.267 342 G CA 1.024 46.115 45.100 -0.016 0.000 0.906 342 G HN 1.987 nan 8.290 nan 0.000 0.592 343 A N -0.761 122.040 122.820 -0.033 0.000 2.015 343 A HA 0.116 4.436 4.320 0.001 0.000 0.219 343 A C 2.309 179.917 177.584 0.040 0.000 1.163 343 A CA 1.206 53.216 52.037 -0.044 0.000 0.646 343 A CB -0.576 18.299 19.000 -0.209 0.000 0.806 343 A HN 0.495 nan 8.150 nan 0.000 0.448 344 I N -0.415 120.180 120.570 0.040 0.000 2.194 344 I HA -0.353 3.817 4.170 0.001 0.000 0.246 344 I C 2.812 178.982 176.117 0.088 0.000 1.093 344 I CA 1.439 62.791 61.300 0.087 0.000 1.355 344 I CB -0.144 37.901 38.000 0.074 0.000 1.046 344 I HN 0.397 nan 8.210 nan 0.000 0.413 345 A N 0.088 122.921 122.820 0.022 0.000 1.901 345 A HA 0.092 4.413 4.320 0.001 0.000 0.210 345 A C 2.191 179.802 177.584 0.046 0.000 1.208 345 A CA 0.590 52.596 52.037 -0.053 0.000 0.644 345 A CB -0.437 18.526 19.000 -0.062 0.000 0.863 345 A HN 0.278 nan 8.150 nan 0.000 0.454 346 I N -0.988 119.623 120.570 0.068 0.000 2.333 346 I HA 0.222 4.392 4.170 0.001 0.000 0.246 346 I C 1.330 177.542 176.117 0.159 0.000 1.106 346 I CA 1.183 62.501 61.300 0.030 0.000 1.411 346 I CB -0.100 37.839 38.000 -0.101 0.000 1.082 346 I HN 0.526 nan 8.210 nan 0.000 0.420 347 G N -0.357 108.558 108.800 0.190 0.000 2.381 347 G HA2 -0.088 3.872 3.960 0.001 0.000 0.672 347 G HA3 -0.088 3.872 3.960 0.001 0.000 0.672 347 G C -1.229 173.700 174.900 0.049 0.000 1.324 347 G CA -0.788 44.352 45.100 0.067 0.000 0.975 347 G HN 0.233 nan 8.290 nan 0.000 0.593 348 H N 1.064 120.049 119.070 -0.142 0.000 2.490 348 H HA 0.502 5.058 4.556 0.001 0.000 0.230 348 H C -2.471 172.791 175.328 -0.110 0.000 1.417 348 H CA -1.859 54.122 56.048 -0.112 0.000 1.449 348 H CB 1.305 30.989 29.762 -0.130 0.000 1.649 348 H HN 0.421 nan 8.280 nan 0.000 0.519 349 P HA 0.106 nan 4.420 nan 0.000 0.277 349 P C 1.244 178.492 177.300 -0.087 0.000 1.354 349 P CA -0.073 62.989 63.100 -0.064 0.000 0.891 349 P CB 0.749 32.438 31.700 -0.018 0.000 1.058 350 I N 2.867 123.315 120.570 -0.204 0.000 2.069 350 I HA -0.265 3.905 4.170 0.001 0.000 0.237 350 I C 2.573 178.640 176.117 -0.083 0.000 1.053 350 I CA 2.325 63.476 61.300 -0.247 0.000 1.311 350 I CB -1.100 36.749 38.000 -0.253 0.000 1.030 350 I HN 0.353 nan 8.210 nan 0.000 0.398 351 G N -0.116 108.645 108.800 -0.064 0.000 2.443 351 G HA2 -0.124 3.837 3.960 0.001 0.000 0.219 351 G HA3 -0.124 3.837 3.960 0.001 0.000 0.219 351 G C 1.706 176.591 174.900 -0.024 0.000 1.131 351 G CA 0.743 45.821 45.100 -0.037 0.000 0.775 351 G HN 0.529 nan 8.290 nan 0.000 0.547 352 A N 0.334 123.141 122.820 -0.021 0.000 2.123 352 A HA 0.276 4.596 4.320 0.001 0.000 0.214 352 A C 2.545 180.139 177.584 0.016 0.000 1.152 352 A CA 1.512 53.543 52.037 -0.010 0.000 0.728 352 A CB -0.225 18.766 19.000 -0.016 0.000 0.814 352 A HN 0.236 nan 8.150 nan 0.000 0.464 353 S N -0.011 115.717 115.700 0.048 0.000 2.383 353 S HA -0.125 4.346 4.470 0.001 0.000 0.229 353 S C 1.999 176.633 174.600 0.056 0.000 1.030 353 S CA 1.367 59.621 58.200 0.089 0.000 1.002 353 S CB -0.437 62.894 63.200 0.218 0.000 0.829 353 S HN 0.758 nan 8.310 nan 0.000 0.467 354 G N 0.526 109.353 108.800 0.045 0.000 2.448 354 G HA2 0.099 4.059 3.960 0.001 0.000 0.218 354 G HA3 0.099 4.059 3.960 0.001 0.000 0.218 354 G C 1.379 176.292 174.900 0.021 0.000 1.135 354 G CA 0.724 45.845 45.100 0.035 0.000 0.784 354 G HN 0.567 nan 8.290 nan 0.000 0.543 355 A N 0.088 122.915 122.820 0.012 0.000 2.021 355 A HA 0.225 4.546 4.320 0.001 0.000 0.216 355 A C 2.305 179.907 177.584 0.030 0.000 1.163 355 A CA 0.964 53.008 52.037 0.011 0.000 0.676 355 A CB -0.248 18.749 19.000 -0.005 0.000 0.818 355 A HN 0.200 nan 8.150 nan 0.000 0.453 356 R N 0.969 121.485 120.500 0.027 0.000 2.070 356 R HA -0.143 4.197 4.340 0.001 0.000 0.232 356 R C 2.076 178.398 176.300 0.037 0.000 1.138 356 R CA 2.171 58.287 56.100 0.027 0.000 0.936 356 R CB -0.771 29.538 30.300 0.016 0.000 0.839 356 R HN 0.717 nan 8.270 nan 0.000 0.429 357 I N -0.642 119.948 120.570 0.032 0.000 2.493 357 I HA -0.171 3.999 4.170 0.001 0.000 0.254 357 I C 2.272 178.420 176.117 0.051 0.000 1.160 357 I CA 0.985 62.306 61.300 0.036 0.000 1.445 357 I CB -0.383 37.630 38.000 0.020 0.000 1.086 357 I HN 0.058 nan 8.210 nan 0.000 0.433 358 L N 1.994 123.246 121.223 0.049 0.000 1.994 358 L HA -0.174 4.166 4.340 0.001 0.000 0.208 358 L C 2.342 179.257 176.870 0.074 0.000 1.071 358 L CA 1.887 56.755 54.840 0.047 0.000 0.745 358 L CB -1.202 40.876 42.059 0.031 0.000 0.892 358 L HN 0.280 nan 8.230 nan 0.000 0.431 359 N N -0.887 117.879 118.700 0.110 0.000 2.021 359 N HA -0.245 4.496 4.740 0.001 0.000 0.198 359 N C 1.637 177.326 175.510 0.299 0.000 1.041 359 N CA 2.516 55.702 53.050 0.227 0.000 0.862 359 N CB -0.332 38.298 38.487 0.238 0.000 1.048 359 N HN 0.467 nan 8.380 nan 0.000 0.427 360 T N 2.102 116.781 114.554 0.209 0.000 2.699 360 T HA -0.182 4.168 4.350 0.001 0.000 0.268 360 T C 1.997 176.804 174.700 0.178 0.000 1.036 360 T CA 1.086 63.316 62.100 0.217 0.000 1.147 360 T CB -0.391 68.572 68.868 0.158 0.000 0.862 360 T HN 0.195 nan 8.240 nan 0.000 0.446 361 L N 0.525 121.813 121.223 0.108 0.000 2.056 361 L HA 0.053 4.394 4.340 0.001 0.000 0.207 361 L C 2.195 179.090 176.870 0.043 0.000 1.078 361 L CA 1.504 56.379 54.840 0.059 0.000 0.749 361 L CB -0.494 41.584 42.059 0.032 0.000 0.901 361 L HN 0.228 nan 8.230 nan 0.000 0.433 362 L N -1.533 119.699 121.223 0.016 0.000 2.046 362 L HA -0.215 4.125 4.340 0.001 0.000 0.208 362 L C 2.298 179.067 176.870 -0.168 0.000 1.077 362 L CA 1.421 56.191 54.840 -0.118 0.000 0.747 362 L CB -0.521 41.391 42.059 -0.244 0.000 0.896 362 L HN 0.221 nan 8.230 nan 0.000 0.432 363 F N -0.301 119.668 119.950 0.032 0.000 2.335 363 F HA -0.118 4.410 4.527 0.001 0.000 0.296 363 F C 2.577 178.385 175.800 0.015 0.000 1.091 363 F CA 1.016 59.033 58.000 0.029 0.000 1.399 363 F CB -0.164 38.863 39.000 0.045 0.000 1.067 363 F HN 0.022 nan 8.300 nan 0.000 0.520 364 E N 0.290 120.595 120.200 0.175 0.000 2.152 364 E HA -0.168 4.182 4.350 0.001 0.000 0.192 364 E C 2.130 178.752 176.600 0.036 0.000 0.983 364 E CA 1.172 57.621 56.400 0.081 0.000 0.818 364 E CB -0.257 29.475 29.700 0.053 0.000 0.758 364 E HN 0.324 nan 8.360 nan 0.000 0.467 365 M N -0.083 119.529 119.600 0.020 0.000 2.159 365 M HA -0.164 4.316 4.480 0.001 0.000 0.263 365 M C 2.285 178.577 176.300 -0.013 0.000 1.063 365 M CA 1.563 56.859 55.300 -0.007 0.000 1.110 365 M CB -0.104 32.486 32.600 -0.018 0.000 1.374 365 M HN -0.002 nan 8.290 nan 0.000 0.411 366 K N 0.235 120.626 120.400 -0.015 0.000 2.062 366 K HA -0.165 4.156 4.320 0.001 0.000 0.205 366 K C 2.092 178.703 176.600 0.018 0.000 1.051 366 K CA 1.171 57.452 56.287 -0.009 0.000 0.941 366 K CB -0.037 32.451 32.500 -0.021 0.000 0.719 366 K HN 0.156 nan 8.250 nan 0.000 0.440 367 R N 0.910 121.434 120.500 0.039 0.000 2.115 367 R HA -0.101 4.240 4.340 0.001 0.000 0.230 367 R C 1.862 178.167 176.300 0.007 0.000 1.111 367 R CA 1.621 57.740 56.100 0.032 0.000 0.976 367 R CB 0.032 30.357 30.300 0.041 0.000 0.870 367 R HN 0.236 nan 8.270 nan 0.000 0.445 368 R N -1.736 118.764 120.500 -0.000 0.000 2.437 368 R HA 0.248 4.589 4.340 0.001 0.000 0.257 368 R C 0.700 176.991 176.300 -0.014 0.000 0.927 368 R CA 0.505 56.599 56.100 -0.011 0.000 1.078 368 R CB 0.463 30.753 30.300 -0.017 0.000 1.161 368 R HN 0.180 nan 8.270 nan 0.000 0.529 369 G N 0.919 109.712 108.800 -0.012 0.000 2.176 369 G HA2 -0.326 3.635 3.960 0.001 0.000 0.252 369 G HA3 -0.326 3.635 3.960 0.001 0.000 0.252 369 G C 0.305 175.190 174.900 -0.025 0.000 1.024 369 G CA 0.137 45.227 45.100 -0.017 0.000 0.755 369 G HN 0.701 nan 8.290 nan 0.000 0.507 370 A N -0.836 121.968 122.820 -0.027 0.000 2.445 370 A HA 0.692 5.013 4.320 0.001 0.000 0.242 370 A C 1.320 178.880 177.584 -0.041 0.000 1.075 370 A CA 1.024 53.038 52.037 -0.038 0.000 0.777 370 A CB 0.291 19.270 19.000 -0.035 0.000 1.013 370 A HN 0.680 nan 8.150 nan 0.000 0.493 371 R N 0.819 121.280 120.500 -0.064 0.000 2.167 371 R HA 0.178 4.519 4.340 0.001 0.000 0.201 371 R C -0.054 176.197 176.300 -0.081 0.000 1.024 371 R CA 0.580 56.639 56.100 -0.068 0.000 1.053 371 R CB 0.073 30.317 30.300 -0.092 0.000 0.987 371 R HN 0.580 nan 8.270 nan 0.000 0.493 372 K N 0.853 121.164 120.400 -0.147 0.000 2.244 372 K HA 0.566 4.886 4.320 0.001 0.000 0.260 372 K C -0.682 175.908 176.600 -0.016 0.000 0.951 372 K CA -0.557 55.611 56.287 -0.198 0.000 0.826 372 K CB 2.170 34.295 32.500 -0.625 0.000 1.108 372 K HN 0.202 nan 8.250 nan 0.000 0.433 373 G N 2.061 110.953 108.800 0.153 0.000 2.706 373 G HA2 0.634 4.594 3.960 0.001 0.000 0.297 373 G HA3 0.634 4.594 3.960 0.001 0.000 0.297 373 G C -2.005 173.014 174.900 0.197 0.000 1.403 373 G CA -0.613 44.562 45.100 0.126 0.000 0.954 373 G HN 0.494 nan 8.290 nan 0.000 0.500 374 L N 1.152 122.435 121.223 0.099 0.000 2.436 374 L HA 0.868 5.208 4.340 0.001 0.000 0.268 374 L C -0.239 176.650 176.870 0.033 0.000 0.974 374 L CA -0.802 54.100 54.840 0.105 0.000 0.826 374 L CB 2.047 44.195 42.059 0.148 0.000 1.291 374 L HN 0.820 nan 8.230 nan 0.000 0.406 375 A N 2.849 125.706 122.820 0.061 0.000 2.330 375 A HA 0.818 5.138 4.320 0.001 0.000 0.327 375 A C -0.574 177.058 177.584 0.079 0.000 1.155 375 A CA -0.382 51.684 52.037 0.048 0.000 0.803 375 A CB 1.709 20.740 19.000 0.052 0.000 1.208 375 A HN 0.650 nan 8.150 nan 0.000 0.477 376 T N 1.396 115.995 114.554 0.075 0.000 2.932 376 T HA 0.636 4.986 4.350 0.001 0.000 0.318 376 T C -1.796 172.959 174.700 0.091 0.000 1.265 376 T CA -0.299 61.868 62.100 0.110 0.000 1.036 376 T CB 0.569 69.542 68.868 0.176 0.000 1.209 376 T HN 0.597 nan 8.240 nan 0.000 0.484 377 L N 3.199 124.480 121.223 0.096 0.000 2.455 377 L HA 0.623 4.963 4.340 0.001 0.000 0.264 377 L C 0.270 177.196 176.870 0.094 0.000 0.968 377 L CA -0.942 53.948 54.840 0.083 0.000 0.827 377 L CB 1.867 43.975 42.059 0.083 0.000 1.317 377 L HN 0.966 nan 8.230 nan 0.000 0.407 378 C N 1.504 120.858 119.300 0.090 0.000 2.520 378 C HA 0.831 5.291 4.460 0.001 0.000 0.376 378 C C 0.045 175.105 174.990 0.117 0.000 1.268 378 C CA -0.787 58.292 59.018 0.101 0.000 2.414 378 C CB -0.003 27.798 27.740 0.102 0.000 2.521 378 C HN 0.682 nan 8.230 nan 0.000 0.618 379 I N 1.595 122.233 120.570 0.113 0.000 2.619 379 I HA 0.495 4.665 4.170 0.001 0.000 0.292 379 I C 0.840 177.022 176.117 0.108 0.000 1.100 379 I CA -0.341 61.024 61.300 0.108 0.000 1.043 379 I CB 1.875 39.935 38.000 0.100 0.000 1.239 379 I HN 1.038 nan 8.210 nan 0.000 0.420 380 G N 2.354 111.212 108.800 0.096 0.000 2.441 380 G HA2 0.415 4.376 3.960 0.001 0.000 0.243 380 G HA3 0.415 4.376 3.960 0.001 0.000 0.243 380 G C 0.881 175.853 174.900 0.121 0.000 1.281 380 G CA 0.534 45.689 45.100 0.092 0.000 0.854 380 G HN 1.216 nan 8.290 nan 0.000 0.560 381 G N -0.172 108.729 108.800 0.168 0.000 2.143 381 G HA2 0.260 4.221 3.960 0.001 0.000 0.248 381 G HA3 0.260 4.221 3.960 0.001 0.000 0.248 381 G C 1.100 176.130 174.900 0.216 0.000 0.991 381 G CA 0.844 46.119 45.100 0.291 0.000 0.689 381 G HN 2.686 nan 8.290 nan 0.000 0.522 382 G N -1.427 107.460 108.800 0.146 0.000 2.520 382 G HA2 0.086 4.046 3.960 0.001 0.000 0.264 382 G HA3 0.086 4.046 3.960 0.001 0.000 0.264 382 G C -0.052 174.901 174.900 0.088 0.000 1.140 382 G CA 0.779 45.941 45.100 0.103 0.000 1.012 382 G HN 1.194 nan 8.290 nan 0.000 0.511 383 M N -0.903 118.753 119.600 0.094 0.000 2.704 383 M HA 0.769 5.249 4.480 0.001 0.000 0.284 383 M C 0.382 176.737 176.300 0.090 0.000 1.275 383 M CA -0.401 54.952 55.300 0.088 0.000 0.811 383 M CB 2.453 35.110 32.600 0.096 0.000 1.741 383 M HN 0.664 nan 8.290 nan 0.000 0.458 384 G N 0.031 108.886 108.800 0.092 0.000 2.660 384 G HA2 0.695 4.656 3.960 0.001 0.000 0.294 384 G HA3 0.695 4.656 3.960 0.001 0.000 0.294 384 G C -2.320 172.651 174.900 0.118 0.000 1.369 384 G CA -0.570 44.589 45.100 0.099 0.000 0.912 384 G HN 0.555 nan 8.290 nan 0.000 0.479 385 V N -0.365 119.628 119.914 0.131 0.000 2.962 385 V HA 0.954 5.074 4.120 0.001 0.000 0.313 385 V C -0.650 175.542 176.094 0.163 0.000 1.099 385 V CA -0.005 62.397 62.300 0.170 0.000 0.971 385 V CB 1.893 33.816 31.823 0.168 0.000 1.028 385 V HN 1.902 nan 8.190 nan 0.000 0.430 386 A N 6.108 129.047 122.820 0.198 0.000 2.589 386 A HA 0.867 5.187 4.320 0.001 0.000 0.296 386 A C -1.290 176.412 177.584 0.197 0.000 1.062 386 A CA -0.522 51.616 52.037 0.169 0.000 0.686 386 A CB 1.977 21.064 19.000 0.144 0.000 1.282 386 A HN 1.130 nan 8.150 nan 0.000 0.404 387 M N 1.771 121.460 119.600 0.150 0.000 2.267 387 M HA 0.470 4.950 4.480 0.001 0.000 0.289 387 M C -1.489 174.861 176.300 0.082 0.000 1.043 387 M CA -0.270 55.112 55.300 0.137 0.000 0.928 387 M CB 1.410 34.081 32.600 0.118 0.000 1.613 387 M HN 0.760 nan 8.290 nan 0.000 0.450 388 C N 5.081 124.386 119.300 0.008 0.000 2.527 388 C HA 0.568 5.028 4.460 0.001 0.000 0.396 388 C C -0.018 174.994 174.990 0.037 0.000 1.289 388 C CA -0.696 58.303 59.018 -0.033 0.000 2.047 388 C CB -0.260 27.190 27.740 -0.483 0.000 2.568 388 C HN 0.570 nan 8.230 nan 0.000 0.573 389 I N 2.745 123.402 120.570 0.146 0.000 2.474 389 I HA 0.464 4.634 4.170 0.001 0.000 0.294 389 I C -0.037 176.257 176.117 0.295 0.000 1.005 389 I CA -0.234 61.158 61.300 0.154 0.000 1.113 389 I CB 1.424 39.479 38.000 0.092 0.000 1.289 389 I HN 0.734 nan 8.210 nan 0.000 0.436 390 E N 3.740 124.098 120.200 0.263 0.000 2.199 390 E HA 0.396 4.746 4.350 0.001 0.000 0.265 390 E C -0.413 176.254 176.600 0.112 0.000 0.882 390 E CA -0.491 56.059 56.400 0.250 0.000 0.759 390 E CB 1.569 31.482 29.700 0.356 0.000 1.148 390 E HN 0.688 nan 8.360 nan 0.000 0.412 391 S N 4.543 120.278 115.700 0.058 0.000 2.568 391 S HA 0.128 4.598 4.470 0.001 0.000 0.282 391 S C 0.670 175.285 174.600 0.025 0.000 1.338 391 S CA -0.753 57.459 58.200 0.021 0.000 1.045 391 S CB 0.483 63.682 63.200 -0.002 0.000 0.873 391 S HN 0.463 nan 8.310 nan 0.000 0.516 392 L N 0.000 121.231 121.223 0.014 0.000 2.949 392 L HA 0.000 4.340 4.340 0.001 0.000 0.249 392 L CA 0.000 54.850 54.840 0.016 0.000 0.813 392 L CB 0.000 42.065 42.059 0.009 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502