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 2o4q_1_K DATA FIRST_RESID 34 DATA SEQUENCE GDRINTVRGP ITISEAGFTL THEHICASSA GFLRAWPEFF GSRKALAEKA DATA SEQUENCE VRGLRRARAA GVRTIVDVST FDIGRDVSLL AEVSRAADVH IVAATGLWFD DATA SEQUENCE PPLSMRLRSV EELTQFFLRE IQYGIEDTGI RAGIIXVATT GKATPFQELV DATA SEQUENCE LKAAARASLA TGVPVTTHTA ASQRDGEQQA AIFESEGLSP SRVCIGHSDD DATA SEQUENCE TDDLSYLTAL AARGYLIGLD HIPHSAIGLE DNASASALLG IRSWQTRALL DATA SEQUENCE IKALIDQGYM KQILVSNDWL FGFSSYVTNI MDVMDRVNPD GMAFIPLRVI DATA SEQUENCE PFLREKGVPQ ETLAGITVTN PARFLSPTLR A 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 34 G C 0.000 174.871 174.900 -0.048 0.000 0.946 34 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 35 D N 0.301 120.675 120.400 -0.044 0.000 2.395 35 D HA 0.201 4.841 4.640 0.000 0.000 0.213 35 D C 0.652 176.925 176.300 -0.045 0.000 1.110 35 D CA -0.158 53.818 54.000 -0.039 0.000 0.835 35 D CB 0.626 41.408 40.800 -0.030 0.000 0.965 35 D HN 0.180 nan 8.370 nan 0.000 0.505 36 R N 0.435 120.902 120.500 -0.054 0.000 2.628 36 R HA 0.540 4.880 4.340 0.000 0.000 0.288 36 R C -0.809 175.446 176.300 -0.076 0.000 0.980 36 R CA -0.759 55.304 56.100 -0.062 0.000 0.891 36 R CB 1.723 31.990 30.300 -0.054 0.000 1.188 36 R HN 0.072 nan 8.270 nan 0.000 0.450 37 I N 2.444 122.962 120.570 -0.087 0.000 2.354 37 I HA 0.253 4.423 4.170 0.000 0.000 0.292 37 I C 0.132 176.192 176.117 -0.095 0.000 0.989 37 I CA -0.715 60.527 61.300 -0.097 0.000 1.188 37 I CB 1.234 39.173 38.000 -0.102 0.000 1.342 37 I HN 0.182 nan 8.210 nan 0.000 0.457 38 N N 4.709 123.357 118.700 -0.087 0.000 2.475 38 N HA 0.210 4.950 4.740 0.000 0.000 0.267 38 N C -0.033 175.438 175.510 -0.064 0.000 1.169 38 N CA 0.051 53.058 53.050 -0.071 0.000 0.947 38 N CB 1.176 39.622 38.487 -0.069 0.000 1.061 38 N HN 0.715 nan 8.380 nan 0.000 0.466 39 T N -3.059 111.467 114.554 -0.048 0.000 2.883 39 T HA 0.341 4.691 4.350 0.000 0.000 0.284 39 T C 1.303 176.004 174.700 0.001 0.000 1.041 39 T CA -0.762 61.326 62.100 -0.020 0.000 1.007 39 T CB 0.662 69.526 68.868 -0.006 0.000 1.220 39 T HN 0.108 nan 8.240 nan 0.000 0.552 40 V N -1.021 118.905 119.914 0.021 0.000 3.305 40 V HA 0.243 4.363 4.120 0.000 0.000 0.269 40 V C 1.814 177.926 176.094 0.030 0.000 1.157 40 V CA 0.646 62.959 62.300 0.023 0.000 1.157 40 V CB -1.214 30.624 31.823 0.025 0.000 0.772 40 V HN 0.809 nan 8.190 nan 0.000 0.498 41 R N 0.883 121.409 120.500 0.042 0.000 2.362 41 R HA 0.547 4.887 4.340 0.000 0.000 0.227 41 R C 0.931 177.250 176.300 0.031 0.000 0.905 41 R CA 0.552 56.678 56.100 0.043 0.000 1.067 41 R CB 0.785 31.127 30.300 0.070 0.000 1.078 41 R HN 0.707 nan 8.270 nan 0.000 0.516 42 G N 1.381 110.191 108.800 0.015 0.000 2.353 42 G HA2 -0.123 3.837 3.960 0.000 0.000 0.615 42 G HA3 -0.123 3.837 3.960 0.000 0.000 0.615 42 G C -3.092 171.796 174.900 -0.021 0.000 1.280 42 G CA -1.323 43.777 45.100 0.000 0.000 1.000 42 G HN -0.170 nan 8.290 nan 0.000 0.516 43 P HA 0.520 nan 4.420 nan 0.000 0.276 43 P C 0.092 177.351 177.300 -0.068 0.000 1.230 43 P CA -0.175 62.894 63.100 -0.050 0.000 0.776 43 P CB 0.694 32.370 31.700 -0.040 0.000 0.888 44 I N -1.022 119.481 120.570 -0.112 0.000 2.797 44 I HA 0.656 4.826 4.170 0.000 0.000 0.307 44 I C 0.266 176.320 176.117 -0.106 0.000 1.033 44 I CA -1.002 60.211 61.300 -0.145 0.000 1.071 44 I CB 2.104 39.904 38.000 -0.334 0.000 1.255 44 I HN 0.242 nan 8.210 nan 0.000 0.445 45 T N 1.088 115.595 114.554 -0.079 0.000 2.813 45 T HA 0.261 4.611 4.350 0.000 0.000 0.297 45 T C 1.258 175.921 174.700 -0.061 0.000 1.036 45 T CA -0.611 61.456 62.100 -0.055 0.000 1.044 45 T CB 0.907 69.757 68.868 -0.029 0.000 0.993 45 T HN 0.515 nan 8.240 nan 0.000 0.535 46 I N 1.029 121.573 120.570 -0.043 0.000 2.394 46 I HA -0.098 4.072 4.170 0.000 0.000 0.251 46 I C 2.724 178.829 176.117 -0.019 0.000 1.136 46 I CA 1.258 62.537 61.300 -0.036 0.000 1.425 46 I CB -1.910 36.073 38.000 -0.028 0.000 1.079 46 I HN 0.845 nan 8.210 nan 0.000 0.425 47 S N 0.348 116.041 115.700 -0.011 0.000 2.423 47 S HA -0.145 4.325 4.470 0.000 0.000 0.231 47 S C 1.813 176.426 174.600 0.023 0.000 1.014 47 S CA 1.020 59.224 58.200 0.007 0.000 0.965 47 S CB -0.093 63.111 63.200 0.008 0.000 0.785 47 S HN 0.468 nan 8.310 nan 0.000 0.495 48 E N 0.521 120.726 120.200 0.008 0.000 2.274 48 E HA 0.021 4.371 4.350 0.000 0.000 0.194 48 E C 2.261 178.902 176.600 0.068 0.000 0.996 48 E CA 0.655 57.082 56.400 0.045 0.000 0.840 48 E CB -0.201 29.494 29.700 -0.008 0.000 0.772 48 E HN 0.621 nan 8.360 nan 0.000 0.491 49 A N 1.411 124.234 122.820 0.005 0.000 1.883 49 A HA -0.044 4.276 4.320 0.000 0.000 0.217 49 A C 1.636 179.296 177.584 0.126 0.000 1.186 49 A CA 1.559 53.620 52.037 0.040 0.000 0.624 49 A CB -1.194 17.809 19.000 0.005 0.000 0.822 49 A HN 0.373 nan 8.150 nan 0.000 0.444 50 G N -1.496 107.367 108.800 0.104 0.000 2.578 50 G HA2 -0.251 3.709 3.960 0.000 0.000 0.275 50 G HA3 -0.251 3.709 3.960 0.000 0.000 0.275 50 G C 0.057 175.059 174.900 0.170 0.000 1.271 50 G CA 0.107 45.288 45.100 0.134 0.000 0.941 50 G HN 1.201 nan 8.290 nan 0.000 0.564 51 F N 2.444 122.421 119.950 0.045 0.000 2.590 51 F HA 0.481 5.009 4.527 0.000 0.000 0.389 51 F C 0.879 176.710 175.800 0.052 0.000 1.049 51 F CA 0.987 59.012 58.000 0.041 0.000 1.199 51 F CB 0.430 39.448 39.000 0.031 0.000 1.058 51 F HN 0.440 nan 8.300 nan 0.000 0.556 52 T N 7.930 122.539 114.554 0.092 0.000 2.840 52 T HA 0.432 4.783 4.350 0.000 0.000 0.287 52 T C -0.392 174.364 174.700 0.094 0.000 0.991 52 T CA -0.626 61.557 62.100 0.137 0.000 0.964 52 T CB 0.934 69.841 68.868 0.065 0.000 0.954 52 T HN 0.381 nan 8.240 nan 0.000 0.438 53 L N 3.521 124.858 121.223 0.190 0.000 2.281 53 L HA 0.338 4.678 4.340 0.000 0.000 0.285 53 L C 1.654 178.590 176.870 0.109 0.000 1.074 53 L CA -0.475 54.458 54.840 0.155 0.000 0.817 53 L CB 0.860 43.039 42.059 0.200 0.000 1.168 53 L HN 0.821 nan 8.230 nan 0.000 0.434 54 T N -2.244 112.363 114.554 0.088 0.000 3.069 54 T HA 0.056 4.407 4.350 0.000 0.000 0.252 54 T C 0.291 175.052 174.700 0.102 0.000 1.053 54 T CA 0.041 62.194 62.100 0.088 0.000 0.964 54 T CB -0.292 68.612 68.868 0.060 0.000 1.005 54 T HN 0.627 nan 8.240 nan 0.000 0.532 55 H N 0.694 119.765 119.070 0.002 0.000 3.162 55 H HA 0.468 5.024 4.556 0.000 0.000 0.309 55 H C -1.098 174.193 175.328 -0.062 0.000 1.156 55 H CA -0.469 55.553 56.048 -0.044 0.000 1.586 55 H CB 0.620 30.375 29.762 -0.010 0.000 1.740 55 H HN 0.057 nan 8.280 nan 0.000 0.525 56 E N 2.524 122.624 120.200 -0.166 0.000 2.456 56 E HA 0.356 4.706 4.350 0.000 0.000 0.276 56 E C -0.877 175.363 176.600 -0.599 0.000 0.981 56 E CA -0.942 55.370 56.400 -0.146 0.000 0.814 56 E CB 2.104 31.815 29.700 0.020 0.000 1.382 56 E HN 0.580 nan 8.360 nan 0.000 0.459 57 H N 0.368 119.409 119.070 -0.049 0.000 2.851 57 H HA 0.309 4.865 4.556 0.000 0.000 0.372 57 H C 1.022 176.315 175.328 -0.058 0.000 1.158 57 H CA -0.601 55.384 56.048 -0.104 0.000 1.159 57 H CB 1.824 31.467 29.762 -0.199 0.000 1.757 57 H HN 0.271 nan 8.280 nan 0.000 0.546 58 I N 0.423 121.069 120.570 0.126 0.000 2.193 58 I HA -0.110 4.060 4.170 0.000 0.000 0.240 58 I C 1.262 177.461 176.117 0.136 0.000 1.084 58 I CA 1.167 62.602 61.300 0.225 0.000 1.365 58 I CB -0.172 37.925 38.000 0.161 0.000 1.064 58 I HN 0.345 nan 8.210 nan 0.000 0.410 59 C N 1.341 120.653 119.300 0.019 0.000 2.551 59 C HA 0.760 5.220 4.460 0.000 0.000 0.332 59 C C -0.015 174.893 174.990 -0.137 0.000 1.139 59 C CA -0.867 58.109 59.018 -0.070 0.000 1.328 59 C CB 0.463 28.096 27.740 -0.179 0.000 1.903 59 C HN 0.438 nan 8.230 nan 0.000 0.459 60 A N 4.902 127.592 122.820 -0.216 0.000 2.279 60 A HA 0.700 5.020 4.320 0.000 0.000 0.306 60 A C 0.243 177.787 177.584 -0.066 0.000 1.300 60 A CA 0.226 52.058 52.037 -0.341 0.000 0.925 60 A CB 0.653 19.234 19.000 -0.698 0.000 1.152 60 A HN 1.122 nan 8.150 nan 0.000 0.544 61 S N 1.323 116.939 115.700 -0.140 0.000 3.642 61 S HA 0.842 5.312 4.470 0.000 0.000 0.312 61 S C -0.254 174.244 174.600 -0.171 0.000 1.117 61 S CA -0.098 58.058 58.200 -0.074 0.000 1.104 61 S CB 1.164 64.426 63.200 0.104 0.000 1.397 61 S HN 0.851 nan 8.310 nan 0.000 0.756 62 S N 0.571 116.201 115.700 -0.116 0.000 2.569 62 S HA 0.761 5.231 4.470 0.000 0.000 0.280 62 S C -0.721 173.839 174.600 -0.068 0.000 1.111 62 S CA -0.332 57.805 58.200 -0.105 0.000 0.887 62 S CB 1.441 64.579 63.200 -0.104 0.000 1.095 62 S HN 1.077 nan 8.310 nan 0.000 0.476 63 A N 0.740 123.422 122.820 -0.230 0.000 2.580 63 A HA 0.447 4.767 4.320 0.000 0.000 0.244 63 A C 1.567 179.104 177.584 -0.080 0.000 1.045 63 A CA 0.852 52.669 52.037 -0.367 0.000 0.761 63 A CB -1.321 17.165 19.000 -0.857 0.000 0.962 63 A HN 2.131 nan 8.150 nan 0.000 0.512 64 G N 1.505 110.299 108.800 -0.010 0.000 2.253 64 G HA2 -0.363 3.597 3.960 0.000 0.000 0.251 64 G HA3 -0.363 3.597 3.960 0.000 0.000 0.251 64 G C 0.887 175.869 174.900 0.137 0.000 0.998 64 G CA 0.972 46.113 45.100 0.068 0.000 0.621 64 G HN 1.295 nan 8.290 nan 0.000 0.524 65 F N 0.990 120.962 119.950 0.038 0.000 2.113 65 F HA 0.212 4.739 4.527 0.000 0.000 0.297 65 F C 2.452 178.376 175.800 0.206 0.000 1.103 65 F CA 2.175 60.242 58.000 0.113 0.000 1.248 65 F CB -0.222 38.814 39.000 0.060 0.000 0.999 65 F HN 0.226 nan 8.300 nan 0.000 0.475 66 L N 1.115 122.530 121.223 0.319 0.000 2.042 66 L HA -0.198 4.142 4.340 0.000 0.000 0.210 66 L C 2.361 179.303 176.870 0.121 0.000 1.076 66 L CA 1.786 56.767 54.840 0.235 0.000 0.749 66 L CB -0.772 41.325 42.059 0.064 0.000 0.893 66 L HN 0.047 nan 8.230 nan 0.000 0.432 67 R N -0.390 120.159 120.500 0.082 0.000 2.115 67 R HA 0.071 4.411 4.340 0.000 0.000 0.226 67 R C 2.098 178.425 176.300 0.045 0.000 1.100 67 R CA 1.148 57.284 56.100 0.060 0.000 0.980 67 R CB -0.864 29.468 30.300 0.052 0.000 0.875 67 R HN 0.517 nan 8.270 nan 0.000 0.445 68 A N -0.588 122.242 122.820 0.017 0.000 1.975 68 A HA -0.065 4.255 4.320 0.000 0.000 0.215 68 A C 0.653 178.244 177.584 0.011 0.000 1.170 68 A CA 0.485 52.515 52.037 -0.012 0.000 0.656 68 A CB -0.014 18.965 19.000 -0.035 0.000 0.821 68 A HN 0.425 nan 8.150 nan 0.000 0.449 69 W N 0.648 121.778 121.300 -0.284 0.000 1.177 69 W HA 0.350 5.010 4.660 0.000 0.000 0.309 69 W C -2.619 173.837 176.519 -0.104 0.000 0.863 69 W CA -1.980 55.181 57.345 -0.306 0.000 1.725 69 W CB 0.910 29.955 29.460 -0.693 0.000 1.770 69 W HN 0.154 nan 8.180 nan 0.000 0.479 70 P HA -0.166 nan 4.420 nan 0.000 0.221 70 P C 0.848 178.337 177.300 0.314 0.000 1.150 70 P CA 1.625 64.922 63.100 0.327 0.000 0.800 70 P CB 0.478 32.302 31.700 0.207 0.000 0.787 71 E N -0.677 119.688 120.200 0.275 0.000 2.331 71 E HA -0.150 4.200 4.350 0.000 0.000 0.199 71 E C 1.574 178.185 176.600 0.018 0.000 1.008 71 E CA 0.598 57.114 56.400 0.193 0.000 0.843 71 E CB -1.263 28.587 29.700 0.251 0.000 0.761 71 E HN 0.277 nan 8.360 nan 0.000 0.507 72 F N -0.423 119.289 119.950 -0.397 0.000 2.333 72 F HA -0.114 4.413 4.527 0.000 0.000 0.300 72 F C 0.811 176.234 175.800 -0.629 0.000 1.083 72 F CA 1.003 58.522 58.000 -0.802 0.000 1.395 72 F CB 0.141 38.322 39.000 -1.365 0.000 1.056 72 F HN -0.040 nan 8.300 nan 0.000 0.529 73 F N -0.197 119.748 119.950 -0.009 0.000 2.647 73 F HA 0.391 4.918 4.527 0.000 0.000 0.300 73 F C 1.576 177.360 175.800 -0.027 0.000 1.106 73 F CA 0.357 58.362 58.000 0.007 0.000 1.313 73 F CB 0.254 39.329 39.000 0.124 0.000 1.007 73 F HN 0.121 nan 8.300 nan 0.000 0.536 74 G N 0.678 109.502 108.800 0.040 0.000 5.045 74 G HA2 -0.288 3.672 3.960 0.000 0.000 0.229 74 G HA3 -0.288 3.672 3.960 0.000 0.000 0.229 74 G C 0.318 175.276 174.900 0.097 0.000 1.440 74 G CA 0.236 45.368 45.100 0.054 0.000 0.936 74 G HN 0.788 nan 8.290 nan 0.000 0.690 75 S N -1.298 114.483 115.700 0.134 0.000 2.615 75 S HA 0.703 5.173 4.470 0.000 0.000 0.269 75 S C 0.402 175.086 174.600 0.139 0.000 1.161 75 S CA 0.559 58.837 58.200 0.131 0.000 0.817 75 S CB 1.845 65.094 63.200 0.083 0.000 1.131 75 S HN 0.909 nan 8.310 nan 0.000 0.467 76 R N 0.969 121.534 120.500 0.109 0.000 2.096 76 R HA -0.038 4.302 4.340 0.000 0.000 0.235 76 R C 2.098 178.418 176.300 0.034 0.000 1.127 76 R CA 1.695 57.833 56.100 0.062 0.000 0.968 76 R CB -0.432 29.896 30.300 0.047 0.000 0.861 76 R HN 0.760 nan 8.270 nan 0.000 0.440 77 K N 0.046 120.468 120.400 0.038 0.000 2.032 77 K HA -0.160 4.160 4.320 0.000 0.000 0.209 77 K C 1.917 178.529 176.600 0.019 0.000 1.048 77 K CA 1.664 57.964 56.287 0.022 0.000 0.927 77 K CB -0.221 32.292 32.500 0.023 0.000 0.712 77 K HN 0.269 nan 8.250 nan 0.000 0.441 78 A N 1.098 123.941 122.820 0.039 0.000 1.933 78 A HA -0.148 4.172 4.320 0.000 0.000 0.218 78 A C 2.026 179.634 177.584 0.040 0.000 1.175 78 A CA 1.370 53.432 52.037 0.041 0.000 0.628 78 A CB -0.517 18.519 19.000 0.060 0.000 0.814 78 A HN 0.414 nan 8.150 nan 0.000 0.444 79 L N -0.408 120.845 121.223 0.049 0.000 2.044 79 L HA 0.052 4.392 4.340 0.000 0.000 0.205 79 L C 2.660 179.514 176.870 -0.025 0.000 1.075 79 L CA 2.118 56.976 54.840 0.030 0.000 0.747 79 L CB -0.844 41.200 42.059 -0.025 0.000 0.903 79 L HN 0.308 nan 8.230 nan 0.000 0.435 80 A N -0.583 122.216 122.820 -0.036 0.000 1.892 80 A HA -0.281 4.039 4.320 0.000 0.000 0.218 80 A C 2.199 179.729 177.584 -0.089 0.000 1.188 80 A CA 2.112 54.113 52.037 -0.060 0.000 0.631 80 A CB -0.794 18.183 19.000 -0.038 0.000 0.822 80 A HN 0.621 nan 8.150 nan 0.000 0.447 81 E N -0.703 119.461 120.200 -0.061 0.000 2.077 81 E HA -0.221 4.129 4.350 0.000 0.000 0.193 81 E C 2.139 178.673 176.600 -0.110 0.000 0.989 81 E CA 1.505 57.864 56.400 -0.068 0.000 0.800 81 E CB -0.122 29.558 29.700 -0.033 0.000 0.746 81 E HN 0.693 nan 8.360 nan 0.000 0.452 82 K N 0.641 120.982 120.400 -0.099 0.000 2.026 82 K HA -0.140 4.180 4.320 0.000 0.000 0.208 82 K C 2.108 178.451 176.600 -0.429 0.000 1.048 82 K CA 1.254 57.468 56.287 -0.121 0.000 0.929 82 K CB -0.111 32.400 32.500 0.018 0.000 0.713 82 K HN 0.087 nan 8.250 nan 0.000 0.439 83 A N 0.699 123.178 122.820 -0.568 0.000 1.902 83 A HA -0.091 4.230 4.320 0.000 0.000 0.217 83 A C 2.243 179.384 177.584 -0.738 0.000 1.181 83 A CA 1.596 52.927 52.037 -1.176 0.000 0.623 83 A CB -0.634 18.077 19.000 -0.481 0.000 0.818 83 A HN 0.181 nan 8.150 nan 0.000 0.443 84 V N 0.146 119.843 119.914 -0.361 0.000 2.343 84 V HA -0.284 3.836 4.120 0.000 0.000 0.247 84 V C 2.638 178.616 176.094 -0.194 0.000 1.051 84 V CA 2.239 64.409 62.300 -0.217 0.000 1.036 84 V CB -0.856 30.889 31.823 -0.129 0.000 0.654 84 V HN 0.521 nan 8.190 nan 0.000 0.451 85 R N 0.112 120.498 120.500 -0.191 0.000 2.083 85 R HA -0.135 4.205 4.340 0.000 0.000 0.237 85 R C 2.506 178.742 176.300 -0.107 0.000 1.137 85 R CA 1.618 57.647 56.100 -0.119 0.000 0.951 85 R CB -0.968 29.284 30.300 -0.079 0.000 0.851 85 R HN 0.598 nan 8.270 nan 0.000 0.434 86 G N 1.312 109.989 108.800 -0.205 0.000 2.459 86 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 86 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 86 G C 1.471 176.402 174.900 0.051 0.000 1.183 86 G CA 0.607 45.708 45.100 0.002 0.000 0.776 86 G HN 0.130 nan 8.290 nan 0.000 0.552 87 L N -0.247 120.938 121.223 -0.064 0.000 2.046 87 L HA -0.059 4.281 4.340 0.000 0.000 0.208 87 L C 3.178 180.044 176.870 -0.006 0.000 1.077 87 L CA 1.072 55.927 54.840 0.026 0.000 0.747 87 L CB -0.338 41.713 42.059 -0.014 0.000 0.896 87 L HN 0.147 nan 8.230 nan 0.000 0.432 88 R N -0.268 120.206 120.500 -0.043 0.000 2.105 88 R HA -0.150 4.190 4.340 0.000 0.000 0.239 88 R C 2.431 178.712 176.300 -0.030 0.000 1.135 88 R CA 1.308 57.384 56.100 -0.040 0.000 0.967 88 R CB -0.258 30.012 30.300 -0.049 0.000 0.861 88 R HN 0.360 nan 8.270 nan 0.000 0.442 89 R N -0.035 120.455 120.500 -0.016 0.000 2.092 89 R HA -0.018 4.322 4.340 0.000 0.000 0.231 89 R C 2.287 178.572 176.300 -0.025 0.000 1.119 89 R CA 1.152 57.242 56.100 -0.016 0.000 0.970 89 R CB -0.213 30.087 30.300 0.001 0.000 0.864 89 R HN 0.192 nan 8.270 nan 0.000 0.440 90 A N 1.195 124.014 122.820 -0.000 0.000 1.898 90 A HA -0.168 4.152 4.320 0.000 0.000 0.216 90 A C 2.121 179.664 177.584 -0.068 0.000 1.181 90 A CA 1.168 53.194 52.037 -0.019 0.000 0.620 90 A CB -0.426 18.606 19.000 0.052 0.000 0.819 90 A HN 0.204 nan 8.150 nan 0.000 0.442 91 R N -0.293 120.179 120.500 -0.047 0.000 2.091 91 R HA -0.140 4.200 4.340 0.000 0.000 0.238 91 R C 2.275 178.525 176.300 -0.083 0.000 1.136 91 R CA 1.514 57.576 56.100 -0.064 0.000 0.959 91 R CB -0.421 29.849 30.300 -0.050 0.000 0.856 91 R HN 0.438 nan 8.270 nan 0.000 0.437 92 A N 0.578 123.356 122.820 -0.071 0.000 1.940 92 A HA -0.097 4.223 4.320 0.000 0.000 0.219 92 A C 2.175 179.701 177.584 -0.096 0.000 1.176 92 A CA 1.689 53.683 52.037 -0.071 0.000 0.631 92 A CB -0.615 18.352 19.000 -0.054 0.000 0.814 92 A HN 0.522 nan 8.150 nan 0.000 0.446 93 A N -2.080 120.666 122.820 -0.123 0.000 2.235 93 A HA 0.412 4.732 4.320 0.000 0.000 0.208 93 A C 1.678 179.098 177.584 -0.273 0.000 1.172 93 A CA 1.245 53.179 52.037 -0.172 0.000 0.786 93 A CB -0.836 18.059 19.000 -0.175 0.000 0.804 93 A HN 1.871 nan 8.150 nan 0.000 0.479 94 G N -2.063 106.581 108.800 -0.259 0.000 2.184 94 G HA2 -0.166 3.794 3.960 0.000 0.000 0.206 94 G HA3 -0.166 3.794 3.960 0.000 0.000 0.206 94 G C 0.109 174.745 174.900 -0.440 0.000 0.995 94 G CA -0.072 44.833 45.100 -0.326 0.000 0.651 94 G HN 0.667 nan 8.290 nan 0.000 0.511 95 V N 2.219 121.909 119.914 -0.372 0.000 2.508 95 V HA 0.350 4.470 4.120 0.000 0.000 0.281 95 V C 1.531 177.627 176.094 0.003 0.000 1.041 95 V CA 0.035 62.238 62.300 -0.161 0.000 1.016 95 V CB 1.284 33.081 31.823 -0.044 0.000 0.984 95 V HN 0.332 nan 8.190 nan 0.000 0.478 96 R N 2.325 122.901 120.500 0.127 0.000 2.225 96 R HA 0.235 4.575 4.340 0.000 0.000 0.194 96 R C 0.191 176.586 176.300 0.159 0.000 0.957 96 R CA 0.352 56.520 56.100 0.115 0.000 1.042 96 R CB 0.614 31.009 30.300 0.159 0.000 1.004 96 R HN 0.662 nan 8.270 nan 0.000 0.509 97 T N 1.823 116.498 114.554 0.202 0.000 2.993 97 T HA 0.524 4.874 4.350 0.000 0.000 0.312 97 T C -0.390 174.411 174.700 0.170 0.000 1.115 97 T CA -0.652 61.571 62.100 0.204 0.000 1.027 97 T CB 2.274 71.258 68.868 0.193 0.000 1.116 97 T HN 0.158 nan 8.240 nan 0.000 0.464 98 I N -0.539 120.113 120.570 0.138 0.000 2.693 98 I HA 0.901 5.071 4.170 0.000 0.000 0.303 98 I C -1.087 175.070 176.117 0.067 0.000 1.025 98 I CA -1.253 60.114 61.300 0.111 0.000 1.086 98 I CB 1.844 39.913 38.000 0.114 0.000 1.268 98 I HN 0.283 nan 8.210 nan 0.000 0.440 99 V N 3.914 123.850 119.914 0.037 0.000 2.328 99 V HA 0.236 4.356 4.120 0.000 0.000 0.278 99 V C -0.376 175.665 176.094 -0.089 0.000 1.021 99 V CA -0.253 62.040 62.300 -0.011 0.000 0.838 99 V CB 0.979 32.806 31.823 0.007 0.000 0.999 99 V HN 0.735 nan 8.190 nan 0.000 0.447 100 D N 4.435 124.778 120.400 -0.094 0.000 2.393 100 D HA 0.126 4.766 4.640 0.000 0.000 0.232 100 D C 0.776 176.948 176.300 -0.213 0.000 1.192 100 D CA -0.239 53.662 54.000 -0.164 0.000 0.882 100 D CB 1.786 42.544 40.800 -0.069 0.000 1.038 100 D HN 0.452 nan 8.370 nan 0.000 0.499 101 V N 1.507 121.179 119.914 -0.402 0.000 3.415 101 V HA 0.216 4.336 4.120 0.000 0.000 0.325 101 V C 0.487 176.461 176.094 -0.199 0.000 1.313 101 V CA -0.578 61.517 62.300 -0.343 0.000 1.228 101 V CB -0.869 30.632 31.823 -0.537 0.000 1.131 101 V HN 0.277 nan 8.190 nan 0.000 0.433 102 S N 2.707 118.350 115.700 -0.095 0.000 2.510 102 S HA 0.391 4.861 4.470 0.000 0.000 0.279 102 S C 0.836 175.411 174.600 -0.042 0.000 1.284 102 S CA 0.289 58.472 58.200 -0.028 0.000 1.059 102 S CB 0.717 63.919 63.200 0.005 0.000 0.901 102 S HN 0.878 nan 8.310 nan 0.000 0.491 103 T N 0.445 114.976 114.554 -0.039 0.000 2.849 103 T HA 0.412 4.762 4.350 0.000 0.000 0.276 103 T C 0.945 175.731 174.700 0.145 0.000 0.971 103 T CA -0.841 61.309 62.100 0.084 0.000 0.949 103 T CB 0.174 69.137 68.868 0.158 0.000 1.093 103 T HN 0.375 nan 8.240 nan 0.000 0.545 104 F N 2.127 122.172 119.950 0.159 0.000 2.063 104 F HA -0.274 4.253 4.527 0.000 0.000 0.297 104 F C 2.110 177.990 175.800 0.133 0.000 1.099 104 F CA 2.671 60.788 58.000 0.194 0.000 1.220 104 F CB -0.438 38.766 39.000 0.340 0.000 0.972 104 F HN 0.776 nan 8.300 nan 0.000 0.487 105 D N -0.111 120.359 120.400 0.116 0.000 2.355 105 D HA -0.112 4.528 4.640 0.000 0.000 0.218 105 D C 1.814 178.068 176.300 -0.076 0.000 1.004 105 D CA 0.780 54.771 54.000 -0.016 0.000 0.880 105 D CB -0.816 40.140 40.800 0.259 0.000 0.911 105 D HN 0.493 nan 8.370 nan 0.000 0.528 106 I N 0.437 120.893 120.570 -0.190 0.000 3.735 106 I HA 0.128 4.299 4.170 0.000 0.000 0.310 106 I C 1.388 177.349 176.117 -0.260 0.000 1.270 106 I CA 0.363 61.410 61.300 -0.423 0.000 1.207 106 I CB -0.185 37.436 38.000 -0.631 0.000 1.013 106 I HN 0.136 nan 8.210 nan 0.000 0.452 107 G N 2.316 110.993 108.800 -0.205 0.000 2.176 107 G HA2 -0.334 3.626 3.960 0.000 0.000 0.252 107 G HA3 -0.334 3.626 3.960 0.000 0.000 0.252 107 G C 0.533 175.381 174.900 -0.087 0.000 1.024 107 G CA -0.030 44.984 45.100 -0.144 0.000 0.755 107 G HN 0.509 nan 8.290 nan 0.000 0.507 108 R N 0.508 120.966 120.500 -0.069 0.000 2.494 108 R HA 0.130 4.470 4.340 0.000 0.000 0.291 108 R C -1.018 175.287 176.300 0.010 0.000 0.953 108 R CA 0.661 56.750 56.100 -0.017 0.000 1.098 108 R CB 0.248 30.560 30.300 0.021 0.000 0.911 108 R HN 0.138 nan 8.270 nan 0.000 0.407 109 D N 5.138 125.541 120.400 0.005 0.000 2.462 109 D HA 0.038 4.678 4.640 0.000 0.000 0.249 109 D C 0.685 176.999 176.300 0.023 0.000 1.117 109 D CA -0.354 53.657 54.000 0.019 0.000 0.900 109 D CB 1.626 42.426 40.800 0.000 0.000 1.039 109 D HN 0.375 nan 8.370 nan 0.000 0.516 110 V N 3.400 123.337 119.914 0.039 0.000 2.626 110 V HA -0.173 3.947 4.120 0.000 0.000 0.252 110 V C 1.848 177.959 176.094 0.028 0.000 1.067 110 V CA 1.931 64.252 62.300 0.034 0.000 1.081 110 V CB -0.037 31.812 31.823 0.044 0.000 0.686 110 V HN 0.480 nan 8.190 nan 0.000 0.468 111 S N -0.008 115.711 115.700 0.030 0.000 2.383 111 S HA -0.151 4.319 4.470 0.000 0.000 0.227 111 S C 1.716 176.325 174.600 0.015 0.000 1.026 111 S CA 1.713 59.928 58.200 0.025 0.000 0.981 111 S CB -0.327 62.890 63.200 0.028 0.000 0.818 111 S HN 0.545 nan 8.310 nan 0.000 0.472 112 L N 1.447 122.675 121.223 0.009 0.000 2.027 112 L HA 0.004 4.344 4.340 0.000 0.000 0.206 112 L C 1.841 178.712 176.870 0.002 0.000 1.074 112 L CA 1.448 56.287 54.840 -0.003 0.000 0.745 112 L CB -0.667 41.381 42.059 -0.018 0.000 0.898 112 L HN 0.137 nan 8.230 nan 0.000 0.433 113 L N 0.132 121.361 121.223 0.011 0.000 2.013 113 L HA -0.214 4.126 4.340 0.000 0.000 0.212 113 L C 2.725 179.606 176.870 0.018 0.000 1.073 113 L CA 2.201 57.052 54.840 0.019 0.000 0.753 113 L CB -1.616 40.456 42.059 0.021 0.000 0.890 113 L HN 0.370 nan 8.230 nan 0.000 0.432 114 A N -1.053 121.778 122.820 0.017 0.000 1.877 114 A HA -0.264 4.056 4.320 0.000 0.000 0.216 114 A C 2.356 179.947 177.584 0.011 0.000 1.186 114 A CA 1.783 53.830 52.037 0.018 0.000 0.620 114 A CB -0.643 18.369 19.000 0.019 0.000 0.822 114 A HN 0.515 nan 8.150 nan 0.000 0.443 115 E N 0.112 120.315 120.200 0.005 0.000 2.058 115 E HA -0.178 4.172 4.350 0.000 0.000 0.194 115 E C 1.965 178.558 176.600 -0.013 0.000 0.997 115 E CA 2.205 58.603 56.400 -0.003 0.000 0.801 115 E CB -0.215 29.482 29.700 -0.005 0.000 0.746 115 E HN 0.556 nan 8.360 nan 0.000 0.450 116 V N -1.388 118.517 119.914 -0.016 0.000 2.591 116 V HA -0.089 4.031 4.120 0.000 0.000 0.249 116 V C 2.336 178.417 176.094 -0.021 0.000 1.053 116 V CA 1.655 63.937 62.300 -0.031 0.000 1.068 116 V CB -0.348 31.447 31.823 -0.047 0.000 0.689 116 V HN 0.211 nan 8.190 nan 0.000 0.462 117 S N 0.907 116.607 115.700 -0.001 0.000 2.353 117 S HA -0.250 4.220 4.470 0.000 0.000 0.222 117 S C 2.261 176.854 174.600 -0.012 0.000 1.035 117 S CA 2.195 60.398 58.200 0.005 0.000 1.025 117 S CB -0.393 62.824 63.200 0.028 0.000 0.902 117 S HN 0.699 nan 8.310 nan 0.000 0.440 118 R N 0.626 121.122 120.500 -0.006 0.000 2.073 118 R HA -0.019 4.321 4.340 0.000 0.000 0.234 118 R C 2.678 178.964 176.300 -0.023 0.000 1.134 118 R CA 1.378 57.471 56.100 -0.011 0.000 0.952 118 R CB -0.662 29.636 30.300 -0.003 0.000 0.850 118 R HN 0.516 nan 8.270 nan 0.000 0.433 119 A N 1.040 123.844 122.820 -0.026 0.000 1.930 119 A HA -0.037 4.283 4.320 0.000 0.000 0.217 119 A C 2.223 179.782 177.584 -0.042 0.000 1.175 119 A CA 1.631 53.648 52.037 -0.033 0.000 0.627 119 A CB -0.379 18.600 19.000 -0.036 0.000 0.815 119 A HN 0.397 nan 8.150 nan 0.000 0.443 120 A N -1.611 121.181 122.820 -0.048 0.000 2.178 120 A HA 0.290 4.610 4.320 0.000 0.000 0.211 120 A C 0.835 178.384 177.584 -0.058 0.000 1.157 120 A CA 1.141 53.146 52.037 -0.054 0.000 0.780 120 A CB -0.195 18.771 19.000 -0.057 0.000 0.828 120 A HN 0.581 nan 8.150 nan 0.000 0.476 121 D N -1.183 119.180 120.400 -0.062 0.000 2.699 121 D HA -0.124 4.516 4.640 0.000 0.000 0.239 121 D C -0.766 175.450 176.300 -0.141 0.000 1.136 121 D CA 0.877 54.820 54.000 -0.094 0.000 0.668 121 D CB -1.656 39.093 40.800 -0.085 0.000 1.060 121 D HN 0.205 nan 8.370 nan 0.000 0.429 122 V N 2.291 122.138 119.914 -0.111 0.000 2.604 122 V HA 0.360 4.480 4.120 0.000 0.000 0.305 122 V C 0.496 176.554 176.094 -0.060 0.000 1.043 122 V CA -0.966 61.271 62.300 -0.105 0.000 0.888 122 V CB 1.921 33.736 31.823 -0.014 0.000 0.995 122 V HN 0.230 nan 8.190 nan 0.000 0.429 123 H N 4.578 123.666 119.070 0.029 0.000 2.848 123 H HA 0.441 4.997 4.556 0.000 0.000 0.341 123 H C -0.415 174.930 175.328 0.029 0.000 1.060 123 H CA 0.369 56.432 56.048 0.025 0.000 1.444 123 H CB 0.929 30.706 29.762 0.026 0.000 1.446 123 H HN 0.427 nan 8.280 nan 0.000 0.583 124 I N 3.084 123.743 120.570 0.148 0.000 2.499 124 I HA 0.130 4.300 4.170 0.000 0.000 0.288 124 I C -0.276 175.868 176.117 0.046 0.000 1.048 124 I CA -0.871 60.479 61.300 0.083 0.000 1.062 124 I CB 2.192 40.228 38.000 0.061 0.000 1.238 124 I HN 0.128 nan 8.210 nan 0.000 0.426 125 V N 5.317 125.244 119.914 0.021 0.000 2.407 125 V HA 0.570 4.690 4.120 0.000 0.000 0.278 125 V C 0.626 176.702 176.094 -0.029 0.000 1.037 125 V CA -0.437 61.854 62.300 -0.014 0.000 0.900 125 V CB 1.363 33.169 31.823 -0.028 0.000 0.983 125 V HN 0.844 nan 8.190 nan 0.000 0.459 126 A N 4.213 127.013 122.820 -0.034 0.000 2.286 126 A HA 0.907 5.227 4.320 0.000 0.000 0.286 126 A C 0.214 177.759 177.584 -0.065 0.000 1.097 126 A CA -0.053 51.960 52.037 -0.040 0.000 0.821 126 A CB 0.972 19.959 19.000 -0.022 0.000 1.076 126 A HN 1.264 nan 8.150 nan 0.000 0.490 127 A N 0.134 122.914 122.820 -0.066 0.000 2.356 127 A HA 0.782 5.102 4.320 0.000 0.000 0.323 127 A C 0.150 177.684 177.584 -0.084 0.000 1.119 127 A CA -0.017 51.965 52.037 -0.091 0.000 0.790 127 A CB 1.328 20.267 19.000 -0.101 0.000 1.273 127 A HN 1.084 nan 8.150 nan 0.000 0.452 128 T N -0.770 113.696 114.554 -0.147 0.000 2.819 128 T HA 0.788 5.138 4.350 0.000 0.000 0.271 128 T C 0.468 174.990 174.700 -0.297 0.000 0.986 128 T CA 0.924 62.910 62.100 -0.190 0.000 0.989 128 T CB 0.925 69.632 68.868 -0.268 0.000 1.396 128 T HN 2.656 nan 8.240 nan 0.000 0.597 129 G N -0.321 108.136 108.800 -0.572 0.000 2.549 129 G HA2 0.088 4.048 3.960 0.000 0.000 0.404 129 G HA3 0.088 4.048 3.960 0.000 0.000 0.404 129 G C -1.796 173.143 174.900 0.066 0.000 1.292 129 G CA -0.369 44.290 45.100 -0.734 0.000 0.935 129 G HN 0.875 nan 8.290 nan 0.000 0.512 130 L N -1.336 120.013 121.223 0.210 0.000 2.445 130 L HA 0.657 4.997 4.340 0.000 0.000 0.262 130 L C 0.004 177.110 176.870 0.393 0.000 0.974 130 L CA -0.749 54.343 54.840 0.419 0.000 0.822 130 L CB 2.271 44.665 42.059 0.559 0.000 1.339 130 L HN 0.867 nan 8.230 nan 0.000 0.409 131 W N 2.455 123.845 121.300 0.150 0.000 2.093 131 W HA 0.380 5.040 4.660 -0.000 0.000 0.626 131 W C 0.605 177.190 176.519 0.111 0.000 1.436 131 W CA -0.186 57.190 57.345 0.052 0.000 1.314 131 W CB 0.378 29.767 29.460 -0.118 0.000 3.308 131 W HN 0.328 nan 8.180 nan 0.000 0.758 132 F N 0.910 120.652 119.950 -0.347 0.000 2.668 132 F HA 0.337 4.864 4.527 0.000 0.000 0.297 132 F C 0.052 175.722 175.800 -0.217 0.000 1.124 132 F CA -0.534 57.238 58.000 -0.380 0.000 1.353 132 F CB -0.446 38.188 39.000 -0.609 0.000 0.992 132 F HN 0.042 nan 8.300 nan 0.000 0.524 133 D N 2.259 122.669 120.400 0.017 0.000 2.957 133 D HA 0.243 4.883 4.640 0.000 0.000 0.352 133 D C -2.781 173.629 176.300 0.184 0.000 1.352 133 D CA -2.035 52.037 54.000 0.121 0.000 0.831 133 D CB 0.621 41.521 40.800 0.167 0.000 1.147 133 D HN 0.053 nan 8.370 nan 0.000 0.467 134 P HA 0.216 nan 4.420 nan 0.000 0.271 134 P C -2.492 174.861 177.300 0.089 0.000 1.216 134 P CA -1.012 62.214 63.100 0.209 0.000 0.771 134 P CB 0.927 32.763 31.700 0.227 0.000 0.864 135 P HA 0.146 nan 4.420 nan 0.000 0.277 135 P C 1.288 178.577 177.300 -0.018 0.000 1.276 135 P CA -0.387 62.753 63.100 0.067 0.000 0.788 135 P CB 1.073 32.855 31.700 0.137 0.000 1.114 136 L N -0.014 121.192 121.223 -0.028 0.000 2.042 136 L HA -0.193 4.147 4.340 0.000 0.000 0.210 136 L C 2.584 179.403 176.870 -0.085 0.000 1.076 136 L CA 1.863 56.660 54.840 -0.071 0.000 0.749 136 L CB -0.860 41.174 42.059 -0.042 0.000 0.893 136 L HN 0.374 nan 8.230 nan 0.000 0.432 137 S N -1.026 114.645 115.700 -0.049 0.000 2.447 137 S HA -0.088 4.383 4.470 0.000 0.000 0.233 137 S C 1.901 176.436 174.600 -0.109 0.000 1.006 137 S CA 0.985 59.144 58.200 -0.068 0.000 0.957 137 S CB -0.017 63.154 63.200 -0.050 0.000 0.773 137 S HN 0.285 nan 8.310 nan 0.000 0.507 138 M N 0.884 120.424 119.600 -0.101 0.000 2.299 138 M HA 0.147 4.627 4.480 0.000 0.000 0.264 138 M C 2.032 178.210 176.300 -0.204 0.000 1.095 138 M CA 1.051 56.299 55.300 -0.086 0.000 1.165 138 M CB -0.994 31.632 32.600 0.043 0.000 1.349 138 M HN 0.195 nan 8.290 nan 0.000 0.446 139 R N 0.489 120.695 120.500 -0.490 0.000 2.159 139 R HA -0.054 4.287 4.340 0.000 0.000 0.237 139 R C 1.777 177.749 176.300 -0.547 0.000 1.131 139 R CA 0.959 56.420 56.100 -1.065 0.000 0.982 139 R CB -0.409 29.526 30.300 -0.609 0.000 0.868 139 R HN 0.370 nan 8.270 nan 0.000 0.453 140 L N 0.645 121.731 121.223 -0.228 0.000 2.611 140 L HA 0.088 4.428 4.340 0.000 0.000 0.229 140 L C 0.510 177.381 176.870 0.002 0.000 1.137 140 L CA -0.035 54.755 54.840 -0.083 0.000 0.901 140 L CB -0.072 41.946 42.059 -0.067 0.000 1.098 140 L HN -0.036 nan 8.230 nan 0.000 0.456 141 R N 0.707 121.245 120.500 0.063 0.000 2.500 141 R HA 0.305 4.645 4.340 0.000 0.000 0.275 141 R C 0.470 176.851 176.300 0.135 0.000 1.051 141 R CA -0.124 56.027 56.100 0.086 0.000 1.088 141 R CB 1.261 31.598 30.300 0.061 0.000 1.063 141 R HN 0.079 nan 8.270 nan 0.000 0.511 142 S N -0.473 115.265 115.700 0.063 0.000 2.645 142 S HA 0.051 4.521 4.470 0.000 0.000 0.266 142 S C 1.304 175.915 174.600 0.018 0.000 1.258 142 S CA -0.724 57.505 58.200 0.047 0.000 0.990 142 S CB 1.145 64.359 63.200 0.024 0.000 0.967 142 S HN 0.406 nan 8.310 nan 0.000 0.556 143 V N 1.066 120.982 119.914 0.004 0.000 2.392 143 V HA -0.170 3.950 4.120 0.000 0.000 0.249 143 V C 2.279 178.351 176.094 -0.037 0.000 1.059 143 V CA 2.511 64.796 62.300 -0.026 0.000 1.051 143 V CB -1.127 30.691 31.823 -0.008 0.000 0.658 143 V HN 0.943 nan 8.190 nan 0.000 0.455 144 E N 0.056 120.246 120.200 -0.016 0.000 2.047 144 E HA -0.184 4.166 4.350 0.000 0.000 0.191 144 E C 2.180 178.763 176.600 -0.027 0.000 0.987 144 E CA 1.731 58.122 56.400 -0.014 0.000 0.799 144 E CB -0.220 29.480 29.700 -0.000 0.000 0.752 144 E HN 0.728 nan 8.360 nan 0.000 0.449 145 E N 0.367 120.552 120.200 -0.026 0.000 2.031 145 E HA -0.171 4.179 4.350 0.000 0.000 0.193 145 E C 2.156 178.713 176.600 -0.073 0.000 0.994 145 E CA 0.932 57.315 56.400 -0.030 0.000 0.800 145 E CB -0.189 29.498 29.700 -0.021 0.000 0.752 145 E HN 0.190 nan 8.360 nan 0.000 0.447 146 L N 0.816 121.957 121.223 -0.136 0.000 2.043 146 L HA -0.226 4.114 4.340 0.000 0.000 0.212 146 L C 2.608 179.147 176.870 -0.553 0.000 1.075 146 L CA 1.345 55.969 54.840 -0.359 0.000 0.752 146 L CB -0.786 41.027 42.059 -0.410 0.000 0.891 146 L HN 0.208 nan 8.230 nan 0.000 0.432 147 T N -1.246 113.137 114.554 -0.285 0.000 2.720 147 T HA -0.208 4.142 4.350 0.000 0.000 0.268 147 T C 1.929 176.590 174.700 -0.066 0.000 1.037 147 T CA 1.107 63.120 62.100 -0.144 0.000 1.144 147 T CB -0.152 68.696 68.868 -0.033 0.000 0.864 147 T HN 0.296 nan 8.240 nan 0.000 0.444 148 Q N 0.067 119.849 119.800 -0.030 0.000 2.124 148 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 148 Q C 2.052 178.102 176.000 0.084 0.000 0.977 148 Q CA 1.107 56.933 55.803 0.039 0.000 0.850 148 Q CB -0.571 28.197 28.738 0.051 0.000 0.901 148 Q HN 0.601 nan 8.270 nan 0.000 0.429 149 F N 0.573 120.462 119.950 -0.102 0.000 2.163 149 F HA -0.147 4.380 4.527 0.000 0.000 0.297 149 F C 1.704 177.572 175.800 0.113 0.000 1.094 149 F CA 0.746 58.719 58.000 -0.045 0.000 1.290 149 F CB -0.300 38.617 39.000 -0.139 0.000 1.017 149 F HN -0.105 nan 8.300 nan 0.000 0.483 150 F N 0.884 120.706 119.950 -0.213 0.000 2.095 150 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 150 F C 2.390 178.048 175.800 -0.236 0.000 1.104 150 F CA 1.100 58.929 58.000 -0.285 0.000 1.232 150 F CB -1.669 37.270 39.000 -0.101 0.000 0.987 150 F HN 0.014 nan 8.300 nan 0.000 0.475 151 L N -0.443 120.803 121.223 0.039 0.000 2.042 151 L HA -0.218 4.122 4.340 0.000 0.000 0.210 151 L C 2.726 179.526 176.870 -0.116 0.000 1.076 151 L CA 1.392 56.199 54.840 -0.055 0.000 0.749 151 L CB -0.655 41.388 42.059 -0.027 0.000 0.893 151 L HN 0.080 nan 8.230 nan 0.000 0.432 152 R N 0.738 121.233 120.500 -0.008 0.000 2.094 152 R HA -0.224 4.117 4.340 0.000 0.000 0.239 152 R C 2.006 178.292 176.300 -0.022 0.000 1.137 152 R CA 2.103 58.269 56.100 0.109 0.000 0.943 152 R CB -0.213 30.179 30.300 0.153 0.000 0.850 152 R HN 0.463 nan 8.270 nan 0.000 0.433 153 E N -0.235 119.871 120.200 -0.157 0.000 2.274 153 E HA -0.119 4.231 4.350 0.000 0.000 0.194 153 E C 2.037 178.559 176.600 -0.130 0.000 0.996 153 E CA 0.969 57.278 56.400 -0.152 0.000 0.840 153 E CB 0.040 29.580 29.700 -0.267 0.000 0.772 153 E HN 0.469 nan 8.360 nan 0.000 0.491 154 I N 0.706 121.181 120.570 -0.158 0.000 2.400 154 I HA -0.209 3.961 4.170 0.000 0.000 0.248 154 I C 2.266 178.264 176.117 -0.198 0.000 1.109 154 I CA 1.060 62.263 61.300 -0.162 0.000 1.425 154 I CB 0.079 37.983 38.000 -0.159 0.000 1.094 154 I HN 0.004 nan 8.210 nan 0.000 0.425 155 Q N -1.066 118.537 119.800 -0.328 0.000 2.349 155 Q HA 0.042 4.382 4.340 0.000 0.000 0.209 155 Q C 1.541 177.260 176.000 -0.467 0.000 0.920 155 Q CA 0.941 56.437 55.803 -0.511 0.000 0.901 155 Q CB 0.339 28.553 28.738 -0.872 0.000 1.021 155 Q HN 0.529 nan 8.270 nan 0.000 0.519 156 Y N -0.544 119.743 120.300 -0.022 0.000 2.539 156 Y HA 0.404 4.953 4.550 -0.000 0.000 0.284 156 Y C 1.029 176.924 175.900 -0.008 0.000 1.134 156 Y CA 0.041 58.135 58.100 -0.011 0.000 1.251 156 Y CB 1.236 39.694 38.460 -0.003 0.000 1.260 156 Y HN 0.079 nan 8.280 nan 0.000 0.528 157 G N 0.461 109.331 108.800 0.118 0.000 2.326 157 G HA2 0.101 4.061 3.960 0.000 0.000 0.413 157 G HA3 0.101 4.061 3.960 0.000 0.000 0.413 157 G C -1.738 173.204 174.900 0.069 0.000 1.444 157 G CA -1.152 43.988 45.100 0.067 0.000 1.002 157 G HN 0.009 nan 8.290 nan 0.000 0.649 158 I N 2.034 122.637 120.570 0.055 0.000 2.371 158 I HA 0.373 4.543 4.170 0.000 0.000 0.290 158 I C 1.075 177.254 176.117 0.103 0.000 1.028 158 I CA 0.318 61.662 61.300 0.074 0.000 1.345 158 I CB 0.958 38.997 38.000 0.064 0.000 1.407 158 I HN 0.972 nan 8.210 nan 0.000 0.501 159 E N 3.496 123.780 120.200 0.140 0.000 3.229 159 E HA -0.323 4.027 4.350 0.000 0.000 0.354 159 E C -0.066 176.594 176.600 0.099 0.000 1.487 159 E CA 1.680 58.160 56.400 0.134 0.000 1.617 159 E CB -0.516 29.263 29.700 0.132 0.000 1.768 159 E HN 0.911 nan 8.360 nan 0.000 0.497 160 D N 0.196 120.644 120.400 0.080 0.000 2.501 160 D HA 0.056 4.696 4.640 0.000 0.000 0.226 160 D C 0.950 177.282 176.300 0.054 0.000 1.198 160 D CA 0.894 54.931 54.000 0.062 0.000 0.830 160 D CB -0.089 40.742 40.800 0.051 0.000 1.014 160 D HN 0.403 nan 8.370 nan 0.000 0.496 161 T N -4.374 110.214 114.554 0.057 0.000 3.057 161 T HA 0.289 4.639 4.350 0.000 0.000 0.254 161 T C 1.862 176.588 174.700 0.042 0.000 1.094 161 T CA 0.610 62.738 62.100 0.047 0.000 1.088 161 T CB -0.206 68.690 68.868 0.046 0.000 0.934 161 T HN 0.311 nan 8.240 nan 0.000 0.497 162 G N 1.609 110.438 108.800 0.049 0.000 2.189 162 G HA2 -0.249 3.711 3.960 0.000 0.000 0.267 162 G HA3 -0.249 3.711 3.960 0.000 0.000 0.267 162 G C 0.088 175.008 174.900 0.034 0.000 0.975 162 G CA 0.321 45.449 45.100 0.047 0.000 0.644 162 G HN 0.680 nan 8.290 nan 0.000 0.537 163 I N 1.847 122.435 120.570 0.031 0.000 2.379 163 I HA 0.257 4.427 4.170 0.000 0.000 0.290 163 I C 1.061 177.181 176.117 0.005 0.000 1.063 163 I CA -0.366 60.944 61.300 0.017 0.000 1.351 163 I CB 0.492 38.504 38.000 0.020 0.000 1.410 163 I HN 0.056 nan 8.210 nan 0.000 0.505 164 R N 5.350 125.842 120.500 -0.013 0.000 2.404 164 R HA 0.652 4.992 4.340 0.000 0.000 0.291 164 R C -0.161 176.107 176.300 -0.055 0.000 1.025 164 R CA -0.771 55.305 56.100 -0.039 0.000 0.991 164 R CB 1.342 31.609 30.300 -0.054 0.000 1.053 164 R HN 0.665 nan 8.270 nan 0.000 0.479 165 A N 1.118 123.893 122.820 -0.075 0.000 2.407 165 A HA 0.378 4.698 4.320 0.000 0.000 0.248 165 A C 1.000 178.519 177.584 -0.108 0.000 1.082 165 A CA -0.023 51.960 52.037 -0.089 0.000 0.785 165 A CB 0.467 19.399 19.000 -0.113 0.000 1.020 165 A HN 0.915 nan 8.150 nan 0.000 0.489 166 G N 0.451 109.185 108.800 -0.110 0.000 3.575 166 G HA2 0.469 4.429 3.960 0.000 0.000 0.273 166 G HA3 0.469 4.429 3.960 0.000 0.000 0.273 166 G C -0.081 174.719 174.900 -0.168 0.000 1.053 166 G CA 0.204 45.225 45.100 -0.132 0.000 0.803 166 G HN 0.706 nan 8.290 nan 0.000 0.528 167 I N -0.378 120.093 120.570 -0.165 0.000 2.882 167 I HA 0.491 4.661 4.170 0.000 0.000 0.298 167 I C -1.422 174.584 176.117 -0.185 0.000 1.462 167 I CA -1.090 60.097 61.300 -0.188 0.000 1.000 167 I CB 2.401 40.312 38.000 -0.149 0.000 1.340 167 I HN -0.111 nan 8.210 nan 0.000 0.462 171 A N 0.731 123.718 122.820 0.279 0.000 2.547 171 A HA 1.020 5.340 4.320 0.000 0.000 0.297 171 A C -0.391 177.308 177.584 0.191 0.000 1.056 171 A CA 0.009 52.226 52.037 0.301 0.000 0.688 171 A CB 1.726 20.902 19.000 0.294 0.000 1.282 171 A HN 2.511 nan 8.150 nan 0.000 0.400 172 T N -1.427 113.235 114.554 0.180 0.000 2.916 172 T HA 0.806 5.156 4.350 0.000 0.000 0.292 172 T C -0.184 174.553 174.700 0.063 0.000 1.064 172 T CA -0.040 62.105 62.100 0.076 0.000 1.011 172 T CB 1.735 70.620 68.868 0.029 0.000 1.152 172 T HN 1.590 nan 8.240 nan 0.000 0.510 173 T N -1.615 112.898 114.554 -0.069 0.000 3.542 173 T HA 0.677 5.027 4.350 0.000 0.000 0.276 173 T C 0.617 175.260 174.700 -0.096 0.000 1.412 173 T CA -0.001 62.029 62.100 -0.115 0.000 1.664 173 T CB -0.302 68.337 68.868 -0.382 0.000 0.863 173 T HN 1.982 nan 8.240 nan 0.000 0.661 174 G N 1.866 110.633 108.800 -0.054 0.000 2.447 174 G HA2 0.089 4.049 3.960 0.000 0.000 0.220 174 G HA3 0.089 4.049 3.960 0.000 0.000 0.220 174 G C -0.707 174.165 174.900 -0.046 0.000 1.261 174 G CA -0.709 44.357 45.100 -0.056 0.000 1.000 174 G HN 0.776 nan 8.290 nan 0.000 0.515 175 K N 0.945 121.319 120.400 -0.044 0.000 2.511 175 K HA 0.541 4.861 4.320 0.000 0.000 0.280 175 K C 0.959 177.540 176.600 -0.032 0.000 1.008 175 K CA 1.011 57.275 56.287 -0.037 0.000 1.050 175 K CB 0.182 32.663 32.500 -0.032 0.000 0.889 175 K HN 1.829 nan 8.250 nan 0.000 0.484 176 A N 4.356 127.156 122.820 -0.032 0.000 2.567 176 A HA 0.114 4.434 4.320 0.000 0.000 0.240 176 A C 0.418 178.001 177.584 -0.002 0.000 1.053 176 A CA 0.494 52.518 52.037 -0.022 0.000 0.755 176 A CB -0.715 18.260 19.000 -0.041 0.000 0.978 176 A HN 0.917 nan 8.150 nan 0.000 0.507 177 T N 1.074 115.642 114.554 0.023 0.000 2.766 177 T HA 0.348 4.698 4.350 0.000 0.000 0.295 177 T C -1.760 172.977 174.700 0.062 0.000 1.024 177 T CA -0.886 61.242 62.100 0.048 0.000 1.018 177 T CB 0.329 69.249 68.868 0.087 0.000 1.002 177 T HN 0.355 nan 8.240 nan 0.000 0.532 178 P HA -0.009 nan 4.420 nan 0.000 0.217 178 P C 1.224 178.596 177.300 0.121 0.000 1.150 178 P CA 0.569 63.716 63.100 0.078 0.000 0.832 178 P CB -0.132 31.615 31.700 0.079 0.000 0.787 179 F N 0.842 120.810 119.950 0.029 0.000 2.102 179 F HA -0.189 4.338 4.527 0.000 0.000 0.298 179 F C 2.140 177.980 175.800 0.066 0.000 1.105 179 F CA 1.644 59.672 58.000 0.046 0.000 1.239 179 F CB -0.965 38.066 39.000 0.052 0.000 0.991 179 F HN -0.121 nan 8.300 nan 0.000 0.474 180 Q N 0.143 119.952 119.800 0.016 0.000 2.152 180 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 180 Q C 2.042 177.983 176.000 -0.099 0.000 0.985 180 Q CA 2.156 57.919 55.803 -0.066 0.000 0.863 180 Q CB -0.363 28.397 28.738 0.037 0.000 0.904 180 Q HN 0.581 nan 8.270 nan 0.000 0.422 181 E N 0.556 120.715 120.200 -0.068 0.000 2.085 181 E HA -0.187 4.163 4.350 0.000 0.000 0.194 181 E C 2.052 178.604 176.600 -0.080 0.000 0.994 181 E CA 0.960 57.320 56.400 -0.068 0.000 0.801 181 E CB -0.180 29.497 29.700 -0.039 0.000 0.743 181 E HN 0.355 nan 8.360 nan 0.000 0.453 182 L N 0.702 121.850 121.223 -0.126 0.000 2.042 182 L HA -0.190 4.150 4.340 0.000 0.000 0.210 182 L C 2.557 179.333 176.870 -0.157 0.000 1.076 182 L CA 0.868 55.625 54.840 -0.138 0.000 0.749 182 L CB -0.635 41.328 42.059 -0.161 0.000 0.893 182 L HN 0.069 nan 8.230 nan 0.000 0.432 183 V N -0.027 119.713 119.914 -0.291 0.000 2.287 183 V HA -0.293 3.827 4.120 0.000 0.000 0.248 183 V C 2.448 178.632 176.094 0.150 0.000 1.053 183 V CA 1.649 63.904 62.300 -0.075 0.000 1.027 183 V CB -0.362 31.389 31.823 -0.120 0.000 0.646 183 V HN 0.253 nan 8.190 nan 0.000 0.447 184 L N -0.487 120.785 121.223 0.082 0.000 2.056 184 L HA -0.131 4.209 4.340 0.000 0.000 0.207 184 L C 2.378 179.398 176.870 0.249 0.000 1.078 184 L CA 1.848 56.800 54.840 0.185 0.000 0.749 184 L CB -0.704 41.310 42.059 -0.074 0.000 0.901 184 L HN 0.244 nan 8.230 nan 0.000 0.433 185 K N -0.773 119.702 120.400 0.125 0.000 2.057 185 K HA -0.136 4.184 4.320 0.000 0.000 0.207 185 K C 2.151 178.841 176.600 0.150 0.000 1.049 185 K CA 1.405 57.768 56.287 0.127 0.000 0.931 185 K CB -0.377 32.157 32.500 0.058 0.000 0.714 185 K HN 0.326 nan 8.250 nan 0.000 0.440 186 A N 1.332 124.241 122.820 0.148 0.000 1.930 186 A HA -0.045 4.275 4.320 0.000 0.000 0.217 186 A C 2.356 180.146 177.584 0.344 0.000 1.175 186 A CA 1.617 53.752 52.037 0.163 0.000 0.627 186 A CB -0.644 18.360 19.000 0.005 0.000 0.815 186 A HN 0.316 nan 8.150 nan 0.000 0.443 187 A N 0.064 123.143 122.820 0.431 0.000 1.902 187 A HA 0.148 4.468 4.320 0.000 0.000 0.217 187 A C 2.511 180.179 177.584 0.140 0.000 1.181 187 A CA 2.091 54.292 52.037 0.273 0.000 0.623 187 A CB -1.058 18.048 19.000 0.177 0.000 0.818 187 A HN 1.039 nan 8.150 nan 0.000 0.443 188 A N -0.012 122.924 122.820 0.192 0.000 1.883 188 A HA -0.215 4.105 4.320 0.000 0.000 0.217 188 A C 2.258 179.884 177.584 0.072 0.000 1.186 188 A CA 1.749 53.855 52.037 0.114 0.000 0.624 188 A CB -0.500 18.640 19.000 0.233 0.000 0.822 188 A HN 0.574 nan 8.150 nan 0.000 0.444 189 R N -0.618 119.941 120.500 0.098 0.000 2.075 189 R HA -0.016 4.324 4.340 0.000 0.000 0.232 189 R C 2.487 178.816 176.300 0.048 0.000 1.126 189 R CA 1.118 57.257 56.100 0.065 0.000 0.963 189 R CB -0.484 29.854 30.300 0.064 0.000 0.858 189 R HN 0.511 nan 8.270 nan 0.000 0.435 190 A N 0.443 123.312 122.820 0.081 0.000 1.902 190 A HA -0.203 4.117 4.320 0.000 0.000 0.217 190 A C 2.206 179.781 177.584 -0.015 0.000 1.181 190 A CA 1.934 54.004 52.037 0.056 0.000 0.623 190 A CB -0.629 18.457 19.000 0.144 0.000 0.818 190 A HN 0.307 nan 8.150 nan 0.000 0.443 191 S N -0.721 114.957 115.700 -0.037 0.000 2.368 191 S HA -0.044 4.426 4.470 0.000 0.000 0.224 191 S C 1.917 176.472 174.600 -0.075 0.000 1.029 191 S CA 1.214 59.360 58.200 -0.090 0.000 0.988 191 S CB -0.454 62.666 63.200 -0.133 0.000 0.838 191 S HN 0.487 nan 8.310 nan 0.000 0.462 192 L N 0.817 122.013 121.223 -0.044 0.000 2.083 192 L HA -0.068 4.272 4.340 0.000 0.000 0.209 192 L C 2.771 179.620 176.870 -0.035 0.000 1.083 192 L CA 1.286 56.105 54.840 -0.034 0.000 0.752 192 L CB -0.483 41.571 42.059 -0.010 0.000 0.899 192 L HN 0.429 nan 8.230 nan 0.000 0.433 193 A N -0.874 121.927 122.820 -0.032 0.000 1.975 193 A HA -0.111 4.210 4.320 0.000 0.000 0.215 193 A C 2.254 179.805 177.584 -0.055 0.000 1.170 193 A CA 1.669 53.685 52.037 -0.035 0.000 0.656 193 A CB -0.421 18.565 19.000 -0.024 0.000 0.821 193 A HN 0.477 nan 8.150 nan 0.000 0.449 194 T N -6.163 108.348 114.554 -0.071 0.000 2.969 194 T HA 0.422 4.772 4.350 0.000 0.000 0.250 194 T C 1.478 176.118 174.700 -0.100 0.000 1.021 194 T CA 1.147 63.191 62.100 -0.093 0.000 1.003 194 T CB 0.364 69.165 68.868 -0.112 0.000 1.040 194 T HN 1.625 nan 8.240 nan 0.000 0.492 195 G N 1.007 109.746 108.800 -0.102 0.000 2.179 195 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 195 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 195 G C 0.114 174.919 174.900 -0.160 0.000 0.977 195 G CA 0.063 45.093 45.100 -0.117 0.000 0.641 195 G HN 0.716 nan 8.290 nan 0.000 0.533 196 V N 3.510 123.322 119.914 -0.170 0.000 2.686 196 V HA 0.454 4.574 4.120 0.000 0.000 0.295 196 V C -0.875 175.054 176.094 -0.275 0.000 1.055 196 V CA -0.913 61.256 62.300 -0.219 0.000 1.050 196 V CB 1.534 33.245 31.823 -0.188 0.000 0.984 196 V HN 0.264 nan 8.190 nan 0.000 0.482 197 P HA 0.304 nan 4.420 nan 0.000 0.276 197 P C -1.018 176.077 177.300 -0.342 0.000 1.261 197 P CA -0.229 62.572 63.100 -0.498 0.000 0.800 197 P CB 1.228 32.227 31.700 -1.168 0.000 1.066 198 V N -0.150 119.625 119.914 -0.231 0.000 2.667 198 V HA 0.611 4.731 4.120 0.000 0.000 0.308 198 V C 0.453 176.589 176.094 0.070 0.000 1.048 198 V CA -0.213 61.999 62.300 -0.147 0.000 0.928 198 V CB 1.636 33.258 31.823 -0.336 0.000 1.004 198 V HN 0.696 nan 8.190 nan 0.000 0.444 199 T N 1.925 116.535 114.554 0.093 0.000 2.909 199 T HA 0.676 5.027 4.350 0.000 0.000 0.299 199 T C -0.609 174.182 174.700 0.152 0.000 1.073 199 T CA -0.150 62.054 62.100 0.172 0.000 0.999 199 T CB 1.711 70.707 68.868 0.213 0.000 1.098 199 T HN 1.072 nan 8.240 nan 0.000 0.477 200 T N 0.880 115.523 114.554 0.149 0.000 2.887 200 T HA 0.555 4.905 4.350 0.000 0.000 0.288 200 T C -0.627 174.128 174.700 0.091 0.000 1.021 200 T CA -0.711 61.494 62.100 0.174 0.000 1.000 200 T CB 1.173 70.167 68.868 0.209 0.000 1.034 200 T HN 0.768 nan 8.240 nan 0.000 0.467 201 H N 1.658 120.787 119.070 0.097 0.000 2.580 201 H HA 0.570 5.126 4.556 0.000 0.000 0.322 201 H C 0.305 175.674 175.328 0.069 0.000 1.082 201 H CA 0.017 56.089 56.048 0.039 0.000 1.383 201 H CB 0.832 30.828 29.762 0.389 0.000 1.450 201 H HN 0.992 nan 8.280 nan 0.000 0.505 202 T N 1.799 116.196 114.554 -0.263 0.000 2.924 202 T HA 0.648 4.998 4.350 0.000 0.000 0.291 202 T C -0.277 174.351 174.700 -0.119 0.000 1.045 202 T CA -0.822 61.239 62.100 -0.066 0.000 1.015 202 T CB 1.536 70.395 68.868 -0.015 0.000 1.103 202 T HN 0.747 nan 8.240 nan 0.000 0.496 203 A N 1.126 123.945 122.820 -0.000 0.000 2.650 203 A HA 0.686 5.006 4.320 0.000 0.000 0.320 203 A C 1.621 179.172 177.584 -0.055 0.000 1.466 203 A CA -0.228 51.797 52.037 -0.020 0.000 1.099 203 A CB -0.864 18.124 19.000 -0.020 0.000 1.136 203 A HN 1.297 nan 8.150 nan 0.000 0.532 204 A N 2.009 124.802 122.820 -0.046 0.000 1.940 204 A HA -0.133 4.187 4.320 0.000 0.000 0.219 204 A C 2.406 179.853 177.584 -0.228 0.000 1.176 204 A CA 2.239 54.235 52.037 -0.068 0.000 0.631 204 A CB -0.719 18.295 19.000 0.024 0.000 0.814 204 A HN 1.453 nan 8.150 nan 0.000 0.446 205 S N -0.613 115.000 115.700 -0.145 0.000 2.474 205 S HA -0.151 4.319 4.470 0.000 0.000 0.235 205 S C 1.376 175.862 174.600 -0.189 0.000 0.997 205 S CA 1.223 59.331 58.200 -0.155 0.000 0.949 205 S CB -0.334 62.817 63.200 -0.082 0.000 0.766 205 S HN 0.730 nan 8.310 nan 0.000 0.517 206 Q N 0.428 120.118 119.800 -0.183 0.000 2.198 206 Q HA 0.332 4.672 4.340 0.000 0.000 0.209 206 Q C -0.440 175.429 176.000 -0.220 0.000 0.848 206 Q CA -0.392 55.312 55.803 -0.165 0.000 0.974 206 Q CB 0.169 28.845 28.738 -0.103 0.000 1.115 206 Q HN 0.502 nan 8.270 nan 0.000 0.494 207 R N 0.455 120.706 120.500 -0.416 0.000 3.516 207 R HA -0.214 4.126 4.340 0.000 0.000 0.271 207 R C -0.243 176.005 176.300 -0.087 0.000 1.098 207 R CA 0.583 56.344 56.100 -0.566 0.000 0.732 207 R CB -1.709 28.329 30.300 -0.437 0.000 1.152 207 R HN 0.287 nan 8.270 nan 0.000 0.455 208 D N 0.160 120.529 120.400 -0.051 0.000 2.172 208 D HA -0.157 4.483 4.640 0.000 0.000 0.196 208 D C 2.071 178.393 176.300 0.037 0.000 0.999 208 D CA 1.880 55.880 54.000 0.000 0.000 0.856 208 D CB -0.365 40.438 40.800 0.006 0.000 0.934 208 D HN 0.625 nan 8.370 nan 0.000 0.453 209 G N 0.411 109.305 108.800 0.157 0.000 2.462 209 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 209 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 209 G C 1.490 176.347 174.900 -0.073 0.000 1.121 209 G CA 0.669 45.789 45.100 0.034 0.000 0.758 209 G HN 0.324 nan 8.290 nan 0.000 0.559 210 E N -0.455 119.778 120.200 0.056 0.000 2.072 210 E HA -0.131 4.219 4.350 0.000 0.000 0.191 210 E C 2.421 178.979 176.600 -0.068 0.000 0.985 210 E CA 0.893 57.283 56.400 -0.015 0.000 0.801 210 E CB -0.127 29.613 29.700 0.067 0.000 0.750 210 E HN 0.567 nan 8.360 nan 0.000 0.452 211 Q N 0.734 120.493 119.800 -0.068 0.000 2.123 211 Q HA -0.193 4.147 4.340 0.000 0.000 0.199 211 Q C 2.088 177.970 176.000 -0.197 0.000 0.966 211 Q CA 1.074 56.815 55.803 -0.103 0.000 0.845 211 Q CB 0.168 28.856 28.738 -0.083 0.000 0.907 211 Q HN 0.309 nan 8.270 nan 0.000 0.439 212 Q N -0.149 119.504 119.800 -0.245 0.000 2.061 212 Q HA -0.186 4.155 4.340 0.000 0.000 0.204 212 Q C 2.095 177.746 176.000 -0.581 0.000 0.984 212 Q CA 1.558 57.067 55.803 -0.490 0.000 0.846 212 Q CB -0.223 28.335 28.738 -0.299 0.000 0.902 212 Q HN 0.461 nan 8.270 nan 0.000 0.421 213 A N 1.090 123.733 122.820 -0.293 0.000 1.902 213 A HA -0.154 4.166 4.320 0.000 0.000 0.217 213 A C 2.311 179.902 177.584 0.012 0.000 1.181 213 A CA 1.660 53.619 52.037 -0.131 0.000 0.623 213 A CB -0.844 17.900 19.000 -0.426 0.000 0.818 213 A HN 0.418 nan 8.150 nan 0.000 0.443 214 A N -0.242 122.539 122.820 -0.064 0.000 1.933 214 A HA -0.091 4.229 4.320 0.000 0.000 0.218 214 A C 2.122 179.689 177.584 -0.028 0.000 1.175 214 A CA 1.597 53.623 52.037 -0.019 0.000 0.628 214 A CB -0.559 18.420 19.000 -0.035 0.000 0.814 214 A HN 0.507 nan 8.150 nan 0.000 0.444 215 I N -1.742 118.742 120.570 -0.143 0.000 2.286 215 I HA -0.177 3.993 4.170 0.000 0.000 0.245 215 I C 2.087 178.197 176.117 -0.012 0.000 1.104 215 I CA 0.924 62.139 61.300 -0.141 0.000 1.397 215 I CB -0.279 37.560 38.000 -0.269 0.000 1.072 215 I HN 0.264 nan 8.210 nan 0.000 0.417 216 F N 1.261 121.251 119.950 0.067 0.000 2.186 216 F HA -0.159 4.368 4.527 0.000 0.000 0.299 216 F C 2.488 178.340 175.800 0.086 0.000 1.090 216 F CA 1.154 59.208 58.000 0.090 0.000 1.307 216 F CB -0.932 38.156 39.000 0.147 0.000 1.019 216 F HN 0.105 nan 8.300 nan 0.000 0.489 217 E N -0.213 120.154 120.200 0.278 0.000 2.152 217 E HA -0.138 4.212 4.350 0.000 0.000 0.192 217 E C 2.280 178.949 176.600 0.114 0.000 0.983 217 E CA 1.240 57.748 56.400 0.179 0.000 0.818 217 E CB -0.263 29.536 29.700 0.165 0.000 0.758 217 E HN 0.378 nan 8.360 nan 0.000 0.467 218 S N 1.034 116.791 115.700 0.096 0.000 2.442 218 S HA -0.132 4.338 4.470 0.000 0.000 0.236 218 S C 1.587 176.228 174.600 0.069 0.000 1.007 218 S CA 0.847 59.085 58.200 0.064 0.000 0.965 218 S CB -0.009 63.217 63.200 0.042 0.000 0.773 218 S HN 0.129 nan 8.310 nan 0.000 0.504 219 E N 0.660 120.919 120.200 0.098 0.000 2.474 219 E HA 0.220 4.570 4.350 0.000 0.000 0.195 219 E C 1.318 177.963 176.600 0.076 0.000 1.039 219 E CA 0.499 56.954 56.400 0.091 0.000 0.881 219 E CB 0.095 29.869 29.700 0.124 0.000 0.970 219 E HN 0.717 nan 8.360 nan 0.000 0.486 220 G N 1.964 110.810 108.800 0.076 0.000 2.148 220 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 220 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 220 G C 0.111 175.036 174.900 0.042 0.000 0.981 220 G CA 0.442 45.573 45.100 0.051 0.000 0.670 220 G HN 0.262 nan 8.290 nan 0.000 0.528 221 L N 1.673 122.936 121.223 0.065 0.000 2.416 221 L HA 0.686 5.026 4.340 0.000 0.000 0.272 221 L C 0.934 177.806 176.870 0.004 0.000 1.161 221 L CA 0.358 55.214 54.840 0.026 0.000 0.845 221 L CB 1.361 43.437 42.059 0.028 0.000 1.119 221 L HN 0.369 nan 8.230 nan 0.000 0.464 222 S N 5.505 121.177 115.700 -0.046 0.000 2.528 222 S HA 0.336 4.806 4.470 0.000 0.000 0.277 222 S C -1.602 172.901 174.600 -0.161 0.000 1.297 222 S CA -0.999 57.148 58.200 -0.088 0.000 1.052 222 S CB 0.838 63.989 63.200 -0.082 0.000 0.917 222 S HN 0.650 nan 8.310 nan 0.000 0.492 223 P HA -0.143 nan 4.420 nan 0.000 0.217 223 P C 1.513 178.543 177.300 -0.451 0.000 1.148 223 P CA 1.465 64.097 63.100 -0.780 0.000 0.828 223 P CB -0.091 30.921 31.700 -1.148 0.000 0.783 224 S N -1.527 114.028 115.700 -0.242 0.000 2.507 224 S HA -0.075 4.396 4.470 0.000 0.000 0.235 224 S C 1.699 176.303 174.600 0.007 0.000 0.988 224 S CA 0.612 58.757 58.200 -0.091 0.000 0.944 224 S CB -0.692 62.467 63.200 -0.068 0.000 0.762 224 S HN -0.012 nan 8.310 nan 0.000 0.526 225 R N 0.885 121.357 120.500 -0.048 0.000 2.299 225 R HA 0.363 4.703 4.340 0.000 0.000 0.197 225 R C -0.166 176.174 176.300 0.067 0.000 0.971 225 R CA -0.124 55.949 56.100 -0.045 0.000 1.030 225 R CB -0.791 29.431 30.300 -0.130 0.000 0.932 225 R HN 0.403 nan 8.270 nan 0.000 0.477 226 V N 0.178 120.187 119.914 0.160 0.000 2.540 226 V HA 0.254 4.374 4.120 0.000 0.000 0.302 226 V C -0.439 175.824 176.094 0.281 0.000 1.035 226 V CA -1.303 61.123 62.300 0.210 0.000 0.873 226 V CB 2.378 34.336 31.823 0.225 0.000 0.992 226 V HN 0.109 nan 8.190 nan 0.000 0.428 227 C N 7.082 126.508 119.300 0.210 0.000 2.281 227 C HA 0.605 5.065 4.460 0.000 0.000 0.325 227 C C -0.195 174.821 174.990 0.044 0.000 1.282 227 C CA -0.634 58.370 59.018 -0.025 0.000 1.640 227 C CB -0.304 27.264 27.740 -0.287 0.000 2.288 227 C HN 0.698 nan 8.230 nan 0.000 0.507 228 I N 6.720 127.292 120.570 0.004 0.000 2.291 228 I HA 0.338 4.508 4.170 0.000 0.000 0.292 228 I C 1.079 177.152 176.117 -0.074 0.000 1.064 228 I CA 0.461 61.748 61.300 -0.022 0.000 1.269 228 I CB 0.126 38.070 38.000 -0.093 0.000 1.418 228 I HN 0.901 nan 8.210 nan 0.000 0.485 229 G N 4.380 113.115 108.800 -0.108 0.000 2.531 229 G HA2 0.376 4.336 3.960 0.000 0.000 0.313 229 G HA3 0.376 4.336 3.960 0.000 0.000 0.313 229 G C 0.129 174.835 174.900 -0.324 0.000 1.238 229 G CA -0.308 44.649 45.100 -0.238 0.000 0.994 229 G HN 0.734 nan 8.290 nan 0.000 0.493 230 H N -1.150 117.689 119.070 -0.385 0.000 2.731 230 H HA -0.149 4.408 4.556 0.000 0.000 0.305 230 H C 1.880 177.070 175.328 -0.230 0.000 1.132 230 H CA 0.498 56.232 56.048 -0.524 0.000 1.148 230 H CB -1.762 27.617 29.762 -0.639 0.000 1.379 230 H HN 0.307 nan 8.280 nan 0.000 0.398 231 S N -0.051 115.623 115.700 -0.042 0.000 2.461 231 S HA -0.084 4.386 4.470 0.000 0.000 0.228 231 S C 1.721 176.356 174.600 0.059 0.000 1.005 231 S CA 0.800 59.019 58.200 0.032 0.000 0.942 231 S CB 0.126 63.325 63.200 -0.003 0.000 0.776 231 S HN 0.706 nan 8.310 nan 0.000 0.514 232 D N 0.849 121.275 120.400 0.043 0.000 2.363 232 D HA -0.080 4.560 4.640 0.000 0.000 0.226 232 D C 0.458 176.810 176.300 0.085 0.000 1.020 232 D CA 0.430 54.474 54.000 0.074 0.000 0.892 232 D CB -0.257 40.598 40.800 0.092 0.000 0.900 232 D HN 0.152 nan 8.370 nan 0.000 0.531 233 D N 0.302 120.751 120.400 0.082 0.000 2.312 233 D HA -0.046 4.594 4.640 0.000 0.000 0.211 233 D C 0.659 176.989 176.300 0.049 0.000 0.964 233 D CA 0.761 54.809 54.000 0.080 0.000 0.877 233 D CB 0.127 40.977 40.800 0.084 0.000 0.924 233 D HN 0.202 nan 8.370 nan 0.000 0.515 234 T N -0.688 113.897 114.554 0.053 0.000 2.925 234 T HA 0.150 4.500 4.350 0.000 0.000 0.285 234 T C 0.258 174.988 174.700 0.050 0.000 1.021 234 T CA -0.775 61.345 62.100 0.033 0.000 1.042 234 T CB 1.328 70.205 68.868 0.014 0.000 1.037 234 T HN -0.231 nan 8.240 nan 0.000 0.481 235 D N 1.230 121.649 120.400 0.033 0.000 2.360 235 D HA 0.060 4.700 4.640 0.000 0.000 0.210 235 D C 0.030 176.359 176.300 0.048 0.000 1.047 235 D CA 0.047 54.070 54.000 0.039 0.000 0.854 235 D CB 0.227 41.042 40.800 0.025 0.000 0.936 235 D HN 0.537 nan 8.370 nan 0.000 0.514 236 D N 1.735 122.167 120.400 0.053 0.000 2.429 236 D HA -0.057 4.584 4.640 0.000 0.000 0.253 236 D C 1.351 177.726 176.300 0.125 0.000 1.294 236 D CA -0.173 53.873 54.000 0.077 0.000 1.063 236 D CB 0.412 41.245 40.800 0.055 0.000 1.096 236 D HN -0.032 nan 8.370 nan 0.000 0.516 237 L N 3.640 124.915 121.223 0.086 0.000 2.083 237 L HA -0.170 4.170 4.340 0.000 0.000 0.209 237 L C 2.307 179.217 176.870 0.067 0.000 1.083 237 L CA 2.029 56.914 54.840 0.075 0.000 0.752 237 L CB -0.750 41.346 42.059 0.062 0.000 0.899 237 L HN 0.432 nan 8.230 nan 0.000 0.433 238 S N -1.469 114.275 115.700 0.074 0.000 2.399 238 S HA -0.298 4.172 4.470 0.000 0.000 0.231 238 S C 2.176 176.817 174.600 0.069 0.000 1.022 238 S CA 1.179 59.416 58.200 0.062 0.000 0.983 238 S CB -1.137 62.098 63.200 0.059 0.000 0.803 238 S HN 0.648 nan 8.310 nan 0.000 0.480 239 Y N 2.112 122.399 120.300 -0.021 0.000 2.293 239 Y HA 0.096 4.646 4.550 0.000 0.000 0.291 239 Y C 1.808 177.677 175.900 -0.052 0.000 1.137 239 Y CA 1.292 59.371 58.100 -0.035 0.000 1.202 239 Y CB -0.326 38.114 38.460 -0.034 0.000 0.990 239 Y HN 0.245 nan 8.280 nan 0.000 0.537 240 L N -0.088 121.026 121.223 -0.182 0.000 2.044 240 L HA -0.148 4.192 4.340 0.000 0.000 0.205 240 L C 2.701 179.407 176.870 -0.274 0.000 1.075 240 L CA 1.820 56.486 54.840 -0.291 0.000 0.747 240 L CB -1.199 40.798 42.059 -0.104 0.000 0.903 240 L HN 0.355 nan 8.230 nan 0.000 0.435 241 T N -2.293 112.152 114.554 -0.181 0.000 2.867 241 T HA -0.074 4.276 4.350 0.000 0.000 0.268 241 T C 1.938 176.437 174.700 -0.336 0.000 1.057 241 T CA 0.873 62.808 62.100 -0.275 0.000 1.136 241 T CB -0.311 68.538 68.868 -0.032 0.000 0.874 241 T HN 0.289 nan 8.240 nan 0.000 0.466 242 A N 1.761 124.468 122.820 -0.189 0.000 1.902 242 A HA 0.168 4.488 4.320 0.000 0.000 0.217 242 A C 2.419 179.912 177.584 -0.153 0.000 1.181 242 A CA 1.283 53.241 52.037 -0.132 0.000 0.623 242 A CB -0.894 18.064 19.000 -0.069 0.000 0.818 242 A HN 0.533 nan 8.150 nan 0.000 0.443 243 L N -0.751 120.336 121.223 -0.226 0.000 2.046 243 L HA -0.190 4.150 4.340 0.000 0.000 0.208 243 L C 3.106 179.925 176.870 -0.086 0.000 1.077 243 L CA 1.082 55.836 54.840 -0.143 0.000 0.747 243 L CB -0.568 41.302 42.059 -0.315 0.000 0.896 243 L HN 0.428 nan 8.230 nan 0.000 0.432 244 A N 0.099 122.739 122.820 -0.300 0.000 1.908 244 A HA -0.204 4.116 4.320 0.000 0.000 0.218 244 A C 2.547 179.894 177.584 -0.395 0.000 1.181 244 A CA 1.777 53.562 52.037 -0.421 0.000 0.627 244 A CB -0.776 17.753 19.000 -0.786 0.000 0.818 244 A HN 0.407 nan 8.150 nan 0.000 0.445 245 A N -0.112 122.452 122.820 -0.426 0.000 1.940 245 A HA -0.199 4.121 4.320 0.000 0.000 0.219 245 A C 2.169 179.751 177.584 -0.003 0.000 1.176 245 A CA 1.686 53.681 52.037 -0.069 0.000 0.631 245 A CB -0.433 18.567 19.000 0.001 0.000 0.814 245 A HN 0.568 nan 8.150 nan 0.000 0.446 246 R N -1.741 118.755 120.500 -0.007 0.000 2.307 246 R HA 0.196 4.536 4.340 0.000 0.000 0.199 246 R C 1.326 177.573 176.300 -0.088 0.000 1.000 246 R CA 0.617 56.732 56.100 0.024 0.000 1.023 246 R CB -0.054 30.334 30.300 0.147 0.000 0.908 246 R HN 0.720 nan 8.270 nan 0.000 0.473 247 G N -0.988 107.748 108.800 -0.106 0.000 2.184 247 G HA2 -0.254 3.706 3.960 0.000 0.000 0.206 247 G HA3 -0.254 3.706 3.960 0.000 0.000 0.206 247 G C -0.303 174.430 174.900 -0.278 0.000 0.995 247 G CA -0.664 44.327 45.100 -0.182 0.000 0.651 247 G HN 0.183 nan 8.290 nan 0.000 0.511 248 Y N 0.356 120.620 120.300 -0.060 0.000 2.411 248 Y HA 0.555 5.105 4.550 0.000 0.000 0.333 248 Y C 1.260 177.100 175.900 -0.100 0.000 1.186 248 Y CA -0.359 57.703 58.100 -0.064 0.000 1.381 248 Y CB 0.546 38.962 38.460 -0.074 0.000 1.273 248 Y HN 0.143 nan 8.280 nan 0.000 0.546 249 L N 4.274 125.519 121.223 0.036 0.000 2.371 249 L HA 0.217 4.557 4.340 0.000 0.000 0.272 249 L C -0.494 176.320 176.870 -0.093 0.000 1.124 249 L CA 0.041 54.824 54.840 -0.095 0.000 0.816 249 L CB 0.302 42.186 42.059 -0.293 0.000 1.129 249 L HN 0.383 nan 8.230 nan 0.000 0.448 250 I N 2.299 122.797 120.570 -0.120 0.000 2.354 250 I HA 0.302 4.473 4.170 0.000 0.000 0.286 250 I C 0.631 176.677 176.117 -0.117 0.000 1.007 250 I CA -0.324 60.910 61.300 -0.110 0.000 1.167 250 I CB 1.078 39.018 38.000 -0.099 0.000 1.320 250 I HN 0.621 nan 8.210 nan 0.000 0.458 251 G N 7.385 116.113 108.800 -0.120 0.000 2.457 251 G HA2 0.496 4.456 3.960 0.000 0.000 0.316 251 G HA3 0.496 4.456 3.960 0.000 0.000 0.316 251 G C -0.054 174.795 174.900 -0.085 0.000 1.030 251 G CA -0.400 44.629 45.100 -0.118 0.000 1.073 251 G HN 0.559 nan 8.290 nan 0.000 0.430 252 L N 3.179 124.375 121.223 -0.045 0.000 2.422 252 L HA 0.248 4.588 4.340 0.000 0.000 0.256 252 L C 0.212 177.095 176.870 0.022 0.000 1.202 252 L CA -0.519 54.322 54.840 0.001 0.000 1.119 252 L CB 0.471 42.551 42.059 0.035 0.000 1.383 252 L HN 0.670 nan 8.230 nan 0.000 0.411 253 D N -2.862 117.521 120.400 -0.028 0.000 2.469 253 D HA -0.031 4.609 4.640 0.000 0.000 0.213 253 D C 1.069 177.394 176.300 0.041 0.000 1.135 253 D CA 0.036 54.027 54.000 -0.015 0.000 0.834 253 D CB 0.086 40.795 40.800 -0.151 0.000 1.009 253 D HN 0.402 nan 8.370 nan 0.000 0.507 254 H N 0.332 119.356 119.070 -0.077 0.000 2.505 254 H HA 0.202 4.758 4.556 0.000 0.000 0.286 254 H C 1.209 176.569 175.328 0.054 0.000 1.072 254 H CA -0.511 55.423 56.048 -0.191 0.000 1.141 254 H CB 0.650 30.234 29.762 -0.297 0.000 1.550 254 H HN -0.005 nan 8.280 nan 0.000 0.547 255 I N 1.930 122.645 120.570 0.243 0.000 2.113 255 I HA -0.219 3.951 4.170 0.000 0.000 0.242 255 I C -0.658 175.582 176.117 0.205 0.000 1.057 255 I CA 1.394 62.864 61.300 0.283 0.000 1.314 255 I CB -2.245 35.972 38.000 0.362 0.000 1.022 255 I HN 0.294 nan 8.210 nan 0.000 0.408 256 P HA -0.062 nan 4.420 nan 0.000 0.253 256 P C 0.259 177.462 177.300 -0.161 0.000 1.260 256 P CA 0.662 63.428 63.100 -0.556 0.000 0.800 256 P CB -0.547 30.376 31.700 -1.295 0.000 1.162 257 H N 0.508 119.531 119.070 -0.077 0.000 2.982 257 H HA 0.294 4.850 4.556 0.000 0.000 0.261 257 H C -0.095 175.200 175.328 -0.055 0.000 1.603 257 H CA -0.034 55.966 56.048 -0.080 0.000 1.398 257 H CB 0.216 29.803 29.762 -0.292 0.000 1.693 257 H HN -0.004 nan 8.280 nan 0.000 0.535 258 S N 2.373 118.087 115.700 0.024 0.000 2.539 258 S HA 0.337 4.807 4.470 0.000 0.000 0.235 258 S C 0.335 174.950 174.600 0.024 0.000 1.326 258 S CA -0.706 57.518 58.200 0.041 0.000 1.183 258 S CB 0.117 63.368 63.200 0.084 0.000 1.073 258 S HN 0.665 nan 8.310 nan 0.000 0.480 259 A N 5.672 128.504 122.820 0.020 0.000 3.110 259 A HA 0.281 4.601 4.320 0.000 0.000 0.265 259 A C 0.228 177.826 177.584 0.025 0.000 1.962 259 A CA 0.234 52.283 52.037 0.020 0.000 1.493 259 A CB -0.931 18.081 19.000 0.021 0.000 0.941 259 A HN 0.835 nan 8.150 nan 0.000 0.610 260 I N 0.673 121.260 120.570 0.029 0.000 2.330 260 I HA 0.445 4.615 4.170 0.000 0.000 0.289 260 I C 1.134 177.269 176.117 0.030 0.000 1.001 260 I CA 0.298 61.617 61.300 0.031 0.000 1.193 260 I CB 1.191 39.217 38.000 0.043 0.000 1.345 260 I HN 0.699 nan 8.210 nan 0.000 0.461 261 G N 5.700 114.514 108.800 0.024 0.000 2.149 261 G HA2 -0.233 3.727 3.960 0.000 0.000 0.235 261 G HA3 -0.233 3.727 3.960 0.000 0.000 0.235 261 G C -0.237 174.675 174.900 0.021 0.000 1.018 261 G CA -0.288 44.826 45.100 0.022 0.000 0.728 261 G HN 0.498 nan 8.290 nan 0.000 0.508 262 L N -0.666 120.570 121.223 0.021 0.000 3.313 262 L HA 0.415 4.755 4.340 0.000 0.000 0.339 262 L C 1.000 177.882 176.870 0.021 0.000 1.309 262 L CA 0.064 54.917 54.840 0.022 0.000 0.867 262 L CB 1.019 43.092 42.059 0.025 0.000 1.316 262 L HN 0.107 nan 8.230 nan 0.000 0.604 263 E N -1.104 119.106 120.200 0.018 0.000 2.489 263 E HA -0.069 4.281 4.350 0.000 0.000 0.193 263 E C 1.390 177.998 176.600 0.014 0.000 1.057 263 E CA 0.288 56.698 56.400 0.016 0.000 0.866 263 E CB 0.216 29.924 29.700 0.013 0.000 0.916 263 E HN 0.403 nan 8.360 nan 0.000 0.500 264 D N 0.529 120.937 120.400 0.014 0.000 2.144 264 D HA -0.130 4.510 4.640 0.000 0.000 0.200 264 D C 0.358 176.665 176.300 0.012 0.000 0.978 264 D CA 0.757 54.764 54.000 0.011 0.000 0.833 264 D CB 0.217 41.024 40.800 0.011 0.000 0.961 264 D HN -0.065 nan 8.370 nan 0.000 0.470 265 N N -0.419 118.291 118.700 0.017 0.000 2.546 265 N HA 0.255 4.995 4.740 0.000 0.000 0.238 265 N C -0.002 175.525 175.510 0.028 0.000 0.984 265 N CA -0.124 52.938 53.050 0.020 0.000 0.935 265 N CB 1.357 39.859 38.487 0.025 0.000 1.122 265 N HN 0.119 nan 8.380 nan 0.000 0.510 266 A N 2.303 125.137 122.820 0.023 0.000 2.021 266 A HA -0.049 4.271 4.320 0.000 0.000 0.216 266 A C 1.983 179.598 177.584 0.051 0.000 1.163 266 A CA 1.261 53.315 52.037 0.029 0.000 0.676 266 A CB -0.259 18.751 19.000 0.016 0.000 0.818 266 A HN 0.683 nan 8.150 nan 0.000 0.453 267 S N 0.248 115.979 115.700 0.053 0.000 2.395 267 S HA 0.117 4.587 4.470 0.000 0.000 0.225 267 S C 2.111 176.845 174.600 0.223 0.000 1.027 267 S CA 1.088 59.358 58.200 0.116 0.000 0.965 267 S CB -0.584 62.608 63.200 -0.013 0.000 0.812 267 S HN 0.740 nan 8.310 nan 0.000 0.482 268 A N 1.828 124.734 122.820 0.144 0.000 1.845 268 A HA -0.021 4.299 4.320 0.000 0.000 0.215 268 A C 2.460 180.086 177.584 0.071 0.000 1.195 268 A CA 1.928 54.032 52.037 0.112 0.000 0.616 268 A CB -1.625 17.417 19.000 0.070 0.000 0.832 268 A HN 0.542 nan 8.150 nan 0.000 0.443 269 S N -0.646 115.088 115.700 0.057 0.000 2.389 269 S HA -0.222 4.248 4.470 0.000 0.000 0.231 269 S C 2.112 176.741 174.600 0.048 0.000 1.052 269 S CA 1.955 60.181 58.200 0.043 0.000 1.053 269 S CB -0.450 62.771 63.200 0.036 0.000 0.886 269 S HN 0.860 nan 8.310 nan 0.000 0.456 270 A N 0.232 123.097 122.820 0.075 0.000 1.970 270 A HA 0.115 4.435 4.320 0.000 0.000 0.216 270 A C 2.051 179.678 177.584 0.072 0.000 1.170 270 A CA 1.198 53.284 52.037 0.081 0.000 0.645 270 A CB -0.570 18.499 19.000 0.115 0.000 0.816 270 A HN 0.503 nan 8.150 nan 0.000 0.447 271 L N -0.359 120.903 121.223 0.065 0.000 2.005 271 L HA -0.070 4.270 4.340 0.000 0.000 0.207 271 L C 2.221 179.071 176.870 -0.033 0.000 1.072 271 L CA 1.777 56.589 54.840 -0.047 0.000 0.744 271 L CB -0.372 41.599 42.059 -0.148 0.000 0.895 271 L HN 0.405 nan 8.230 nan 0.000 0.433 272 L N -1.538 119.676 121.223 -0.015 0.000 2.121 272 L HA 0.407 4.748 4.340 0.000 0.000 0.200 272 L C 0.924 177.795 176.870 0.001 0.000 1.132 272 L CA 0.378 55.208 54.840 -0.017 0.000 0.782 272 L CB -0.803 41.245 42.059 -0.019 0.000 0.940 272 L HN 0.387 nan 8.230 nan 0.000 0.458 273 G N -0.386 108.422 108.800 0.014 0.000 2.406 273 G HA2 -0.081 3.879 3.960 0.000 0.000 0.680 273 G HA3 -0.081 3.879 3.960 0.000 0.000 0.680 273 G C -0.259 174.656 174.900 0.024 0.000 1.338 273 G CA -0.174 44.938 45.100 0.020 0.000 0.941 273 G HN 0.259 nan 8.290 nan 0.000 0.633 274 I N -1.004 119.579 120.570 0.021 0.000 3.783 274 I HA 0.342 4.512 4.170 0.000 0.000 0.310 274 I C 0.987 177.115 176.117 0.018 0.000 1.274 274 I CA 0.184 61.496 61.300 0.020 0.000 1.294 274 I CB -0.605 37.404 38.000 0.014 0.000 1.051 274 I HN 0.506 nan 8.210 nan 0.000 0.435 275 R N 3.021 123.533 120.500 0.021 0.000 2.538 275 R HA 0.073 4.413 4.340 0.000 0.000 0.282 275 R C 0.820 177.133 176.300 0.021 0.000 1.009 275 R CA 0.434 56.544 56.100 0.017 0.000 1.063 275 R CB 0.376 30.693 30.300 0.028 0.000 0.945 275 R HN 0.538 nan 8.270 nan 0.000 0.414 276 S N 3.629 119.318 115.700 -0.018 0.000 2.614 276 S HA 0.034 4.505 4.470 0.000 0.000 0.265 276 S C 1.448 176.044 174.600 -0.006 0.000 1.303 276 S CA -0.886 57.285 58.200 -0.047 0.000 1.000 276 S CB 0.558 63.654 63.200 -0.173 0.000 0.935 276 S HN 0.898 nan 8.310 nan 0.000 0.551 277 W N 1.149 122.437 121.300 -0.020 0.000 2.374 277 W HA -0.174 4.486 4.660 0.000 0.000 0.288 277 W C 1.071 177.539 176.519 -0.085 0.000 1.218 277 W CA 1.162 58.509 57.345 0.002 0.000 1.245 277 W CB -1.086 28.437 29.460 0.104 0.000 1.126 277 W HN 0.654 nan 8.180 nan 0.000 0.545 278 Q N 1.148 120.390 119.800 -0.931 0.000 2.079 278 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 278 Q C 2.389 178.171 176.000 -0.365 0.000 0.974 278 Q CA 3.233 58.370 55.803 -1.111 0.000 0.840 278 Q CB -0.879 27.158 28.738 -1.169 0.000 0.898 278 Q HN 0.146 nan 8.270 nan 0.000 0.430 279 T N 0.293 114.727 114.554 -0.201 0.000 2.788 279 T HA -0.121 4.229 4.350 0.000 0.000 0.268 279 T C 1.631 176.345 174.700 0.024 0.000 1.044 279 T CA 1.294 63.364 62.100 -0.049 0.000 1.139 279 T CB -0.089 68.759 68.868 -0.032 0.000 0.867 279 T HN 0.229 nan 8.240 nan 0.000 0.454 280 R N 1.003 121.535 120.500 0.053 0.000 2.073 280 R HA 0.146 4.487 4.340 0.000 0.000 0.229 280 R C 2.846 179.233 176.300 0.145 0.000 1.120 280 R CA 1.125 57.293 56.100 0.112 0.000 0.967 280 R CB -0.462 29.932 30.300 0.157 0.000 0.862 280 R HN 0.315 nan 8.270 nan 0.000 0.436 281 A N 1.269 124.192 122.820 0.172 0.000 1.978 281 A HA -0.137 4.183 4.320 0.000 0.000 0.220 281 A C 2.093 179.835 177.584 0.262 0.000 1.170 281 A CA 1.222 53.402 52.037 0.238 0.000 0.636 281 A CB -0.530 18.627 19.000 0.262 0.000 0.810 281 A HN 0.206 nan 8.150 nan 0.000 0.448 282 L N -0.739 120.616 121.223 0.221 0.000 2.376 282 L HA -0.072 4.269 4.340 0.000 0.000 0.219 282 L C 2.226 179.175 176.870 0.131 0.000 1.133 282 L CA 0.343 55.304 54.840 0.201 0.000 0.816 282 L CB -0.284 41.872 42.059 0.161 0.000 0.933 282 L HN 0.389 nan 8.230 nan 0.000 0.449 283 L N -0.623 120.669 121.223 0.116 0.000 2.141 283 L HA -0.192 4.148 4.340 0.000 0.000 0.209 283 L C 2.345 179.270 176.870 0.092 0.000 1.094 283 L CA 1.052 55.948 54.840 0.093 0.000 0.763 283 L CB -0.262 41.846 42.059 0.083 0.000 0.908 283 L HN 0.238 nan 8.230 nan 0.000 0.437 284 I N -0.006 120.630 120.570 0.110 0.000 2.142 284 I HA -0.340 3.830 4.170 0.000 0.000 0.240 284 I C 2.664 178.834 176.117 0.087 0.000 1.078 284 I CA 1.516 62.874 61.300 0.097 0.000 1.343 284 I CB -0.368 37.702 38.000 0.116 0.000 1.046 284 I HN 0.205 nan 8.210 nan 0.000 0.405 285 K N 1.355 121.814 120.400 0.098 0.000 2.097 285 K HA -0.159 4.162 4.320 0.000 0.000 0.205 285 K C 2.207 178.841 176.600 0.056 0.000 1.050 285 K CA 1.314 57.641 56.287 0.067 0.000 0.938 285 K CB -0.087 32.447 32.500 0.058 0.000 0.718 285 K HN 0.303 nan 8.250 nan 0.000 0.442 286 A N 1.406 124.267 122.820 0.068 0.000 1.877 286 A HA -0.136 4.185 4.320 0.000 0.000 0.216 286 A C 2.100 179.734 177.584 0.082 0.000 1.186 286 A CA 1.296 53.372 52.037 0.066 0.000 0.620 286 A CB -0.609 18.432 19.000 0.067 0.000 0.822 286 A HN 0.325 nan 8.150 nan 0.000 0.443 287 L N -0.639 120.641 121.223 0.094 0.000 2.093 287 L HA -0.168 4.172 4.340 0.000 0.000 0.208 287 L C 2.487 179.434 176.870 0.130 0.000 1.085 287 L CA 1.118 56.041 54.840 0.139 0.000 0.755 287 L CB -0.482 41.641 42.059 0.108 0.000 0.904 287 L HN 0.395 nan 8.230 nan 0.000 0.435 288 I N -0.086 120.529 120.570 0.074 0.000 2.163 288 I HA -0.329 3.841 4.170 0.000 0.000 0.243 288 I C 2.033 178.153 176.117 0.004 0.000 1.085 288 I CA 1.386 62.707 61.300 0.035 0.000 1.347 288 I CB -0.412 37.603 38.000 0.024 0.000 1.044 288 I HN 0.270 nan 8.210 nan 0.000 0.408 289 D N 0.234 120.641 120.400 0.012 0.000 2.219 289 D HA -0.153 4.487 4.640 0.000 0.000 0.205 289 D C 2.117 178.401 176.300 -0.027 0.000 0.970 289 D CA 0.896 54.891 54.000 -0.008 0.000 0.851 289 D CB -0.245 40.558 40.800 0.004 0.000 0.943 289 D HN 0.344 nan 8.370 nan 0.000 0.488 290 Q N -0.529 119.267 119.800 -0.006 0.000 2.472 290 Q HA 0.115 4.456 4.340 0.000 0.000 0.208 290 Q C 1.096 176.922 176.000 -0.290 0.000 0.958 290 Q CA 0.688 56.468 55.803 -0.039 0.000 0.932 290 Q CB 0.731 29.553 28.738 0.141 0.000 1.007 290 Q HN 0.379 nan 8.270 nan 0.000 0.508 291 G N 0.202 108.837 108.800 -0.275 0.000 2.134 291 G HA2 -0.261 3.700 3.960 0.000 0.000 0.209 291 G HA3 -0.261 3.700 3.960 0.000 0.000 0.209 291 G C 0.005 174.599 174.900 -0.510 0.000 0.993 291 G CA -0.225 44.629 45.100 -0.411 0.000 0.669 291 G HN 0.414 nan 8.290 nan 0.000 0.519 292 Y N 0.467 120.761 120.300 -0.011 0.000 2.734 292 Y HA 0.326 4.876 4.550 -0.000 0.000 0.278 292 Y C 2.449 178.337 175.900 -0.020 0.000 1.108 292 Y CA 0.027 58.117 58.100 -0.016 0.000 1.211 292 Y CB -0.127 38.324 38.460 -0.016 0.000 1.182 292 Y HN 0.429 nan 8.280 nan 0.000 0.547 293 M N -1.144 118.494 119.600 0.064 0.000 2.195 293 M HA -0.204 4.276 4.480 0.000 0.000 0.260 293 M C 1.257 177.574 176.300 0.029 0.000 1.066 293 M CA 1.892 57.213 55.300 0.036 0.000 1.089 293 M CB -0.380 32.223 32.600 0.005 0.000 1.377 293 M HN 0.070 nan 8.290 nan 0.000 0.411 294 K N 0.229 120.651 120.400 0.037 0.000 2.504 294 K HA -0.008 4.312 4.320 0.000 0.000 0.195 294 K C 1.185 177.795 176.600 0.016 0.000 1.036 294 K CA 0.549 56.849 56.287 0.021 0.000 0.984 294 K CB 0.098 32.611 32.500 0.021 0.000 0.788 294 K HN 0.526 nan 8.250 nan 0.000 0.488 295 Q N -0.007 119.814 119.800 0.035 0.000 2.194 295 Q HA 0.237 4.577 4.340 0.000 0.000 0.214 295 Q C 0.109 176.080 176.000 -0.048 0.000 0.838 295 Q CA 0.170 55.970 55.803 -0.005 0.000 0.972 295 Q CB 0.702 29.446 28.738 0.009 0.000 1.131 295 Q HN 0.267 nan 8.270 nan 0.000 0.498 296 I N 1.392 121.939 120.570 -0.039 0.000 2.377 296 I HA 0.344 4.515 4.170 0.000 0.000 0.293 296 I C -0.440 175.619 176.117 -0.097 0.000 0.987 296 I CA -0.670 60.598 61.300 -0.053 0.000 1.185 296 I CB 1.385 39.378 38.000 -0.013 0.000 1.341 296 I HN -0.145 nan 8.210 nan 0.000 0.455 297 L N 6.563 127.710 121.223 -0.126 0.000 2.365 297 L HA 0.656 4.996 4.340 0.000 0.000 0.273 297 L C -0.847 175.978 176.870 -0.076 0.000 1.000 297 L CA -0.903 53.854 54.840 -0.138 0.000 0.819 297 L CB 2.242 44.156 42.059 -0.242 0.000 1.284 297 L HN 0.255 nan 8.230 nan 0.000 0.418 298 V N 1.600 121.486 119.914 -0.046 0.000 2.604 298 V HA 0.743 4.863 4.120 0.000 0.000 0.305 298 V C -0.235 175.888 176.094 0.049 0.000 1.043 298 V CA -0.232 62.074 62.300 0.011 0.000 0.888 298 V CB 1.948 33.785 31.823 0.023 0.000 0.995 298 V HN 0.858 nan 8.190 nan 0.000 0.429 299 S N 1.749 117.507 115.700 0.097 0.000 2.703 299 S HA 0.426 4.896 4.470 0.000 0.000 0.273 299 S C 0.167 174.884 174.600 0.196 0.000 1.178 299 S CA -0.598 57.692 58.200 0.150 0.000 0.838 299 S CB 1.829 65.123 63.200 0.156 0.000 1.178 299 S HN 0.789 nan 8.310 nan 0.000 0.494 300 N N 0.781 119.629 118.700 0.246 0.000 2.368 300 N HA 0.061 4.801 4.740 0.000 0.000 0.178 300 N C -0.670 175.116 175.510 0.460 0.000 1.076 300 N CA 0.257 53.498 53.050 0.319 0.000 0.889 300 N CB 0.022 38.671 38.487 0.270 0.000 1.040 300 N HN 0.722 nan 8.380 nan 0.000 0.463 301 D N 0.231 120.867 120.400 0.393 0.000 2.689 301 D HA -0.189 4.451 4.640 0.000 0.000 0.237 301 D C -0.558 176.057 176.300 0.526 0.000 1.148 301 D CA 0.407 54.692 54.000 0.474 0.000 0.656 301 D CB -1.076 39.901 40.800 0.295 0.000 1.050 301 D HN 0.387 nan 8.370 nan 0.000 0.426 302 W N -0.094 121.288 121.300 0.136 0.000 2.260 302 W HA 0.609 5.269 4.660 -0.000 0.000 0.366 302 W C 0.324 176.740 176.519 -0.171 0.000 1.315 302 W CA -0.701 56.613 57.345 -0.052 0.000 1.458 302 W CB 0.836 30.212 29.460 -0.140 0.000 1.255 302 W HN 0.153 nan 8.180 nan 0.000 0.671 303 L N -0.627 120.155 121.223 -0.734 0.000 2.710 303 L HA 0.423 4.764 4.340 0.000 0.000 0.260 303 L C -1.366 175.002 176.870 -0.836 0.000 0.993 303 L CA -0.794 53.644 54.840 -0.669 0.000 0.877 303 L CB 1.564 43.296 42.059 -0.545 0.000 1.461 303 L HN 0.365 nan 8.230 nan 0.000 0.413 304 F N 0.333 120.261 119.950 -0.038 0.000 2.720 304 F HA 0.580 5.107 4.527 0.000 0.000 0.301 304 F C 1.224 177.055 175.800 0.053 0.000 1.103 304 F CA 0.049 58.064 58.000 0.025 0.000 1.291 304 F CB 1.226 40.254 39.000 0.046 0.000 1.086 304 F HN 0.693 nan 8.300 nan 0.000 0.592 305 G N -0.558 108.330 108.800 0.148 0.000 2.696 305 G HA2 0.502 4.462 3.960 0.000 0.000 0.295 305 G HA3 0.502 4.462 3.960 0.000 0.000 0.295 305 G C -2.066 173.049 174.900 0.358 0.000 1.398 305 G CA -0.354 44.937 45.100 0.317 0.000 0.920 305 G HN -0.161 nan 8.290 nan 0.000 0.492 306 F N 2.573 122.717 119.950 0.324 0.000 3.167 306 F HA 0.352 4.879 4.527 0.000 0.000 0.389 306 F C 0.934 176.834 175.800 0.167 0.000 1.233 306 F CA -1.589 56.489 58.000 0.131 0.000 1.238 306 F CB 1.265 40.260 39.000 -0.008 0.000 1.971 306 F HN 0.465 nan 8.300 nan 0.000 0.651 307 S N 0.017 115.875 115.700 0.264 0.000 2.524 307 S HA 0.007 4.477 4.470 0.000 0.000 0.216 307 S C 1.160 175.468 174.600 -0.487 0.000 0.987 307 S CA 0.641 58.628 58.200 -0.356 0.000 0.909 307 S CB -0.237 62.442 63.200 -0.870 0.000 0.781 307 S HN 0.416 nan 8.310 nan 0.000 0.521 308 S N 0.060 115.646 115.700 -0.189 0.000 2.685 308 S HA 0.409 4.879 4.470 0.000 0.000 0.240 308 S C -0.382 174.170 174.600 -0.081 0.000 0.967 308 S CA -0.634 57.498 58.200 -0.113 0.000 1.009 308 S CB -0.616 62.653 63.200 0.114 0.000 0.776 308 S HN 0.541 nan 8.310 nan 0.000 0.467 309 Y N 0.909 120.863 120.300 -0.576 0.000 2.876 309 Y HA 0.558 5.108 4.550 0.000 0.000 0.317 309 Y C -0.173 175.504 175.900 -0.372 0.000 1.369 309 Y CA -2.088 55.654 58.100 -0.597 0.000 1.101 309 Y CB 1.005 38.703 38.460 -1.270 0.000 1.346 309 Y HN 0.132 nan 8.280 nan 0.000 0.505 310 V N 0.655 120.018 119.914 -0.920 0.000 2.901 310 V HA 0.221 4.341 4.120 0.000 0.000 0.307 310 V C 0.095 176.051 176.094 -0.230 0.000 1.084 310 V CA -0.431 61.576 62.300 -0.488 0.000 1.184 310 V CB -0.340 31.189 31.823 -0.490 0.000 0.941 310 V HN 0.748 nan 8.190 nan 0.000 0.493 311 T N 4.644 119.125 114.554 -0.122 0.000 2.940 311 T HA 0.155 4.505 4.350 0.000 0.000 0.309 311 T C 0.989 175.629 174.700 -0.100 0.000 1.056 311 T CA 1.106 63.165 62.100 -0.069 0.000 1.137 311 T CB -0.335 68.492 68.868 -0.069 0.000 0.976 311 T HN 1.127 nan 8.240 nan 0.000 0.547 312 N N -0.633 117.994 118.700 -0.122 0.000 2.863 312 N HA -0.197 4.544 4.740 0.000 0.000 0.245 312 N C 0.822 176.317 175.510 -0.024 0.000 1.001 312 N CA 0.488 53.488 53.050 -0.083 0.000 0.901 312 N CB -1.119 37.322 38.487 -0.078 0.000 1.124 312 N HN 0.536 nan 8.380 nan 0.000 0.582 313 I N 0.580 121.145 120.570 -0.007 0.000 2.315 313 I HA -0.240 3.930 4.170 0.000 0.000 0.251 313 I C 2.019 178.182 176.117 0.076 0.000 1.125 313 I CA 1.608 62.942 61.300 0.058 0.000 1.392 313 I CB -0.156 37.916 38.000 0.120 0.000 1.065 313 I HN 0.328 nan 8.210 nan 0.000 0.424 314 M N -0.368 119.280 119.600 0.080 0.000 2.117 314 M HA -0.206 4.274 4.480 0.000 0.000 0.262 314 M C 1.794 178.134 176.300 0.065 0.000 1.065 314 M CA 1.603 56.949 55.300 0.076 0.000 1.114 314 M CB -1.157 31.505 32.600 0.104 0.000 1.361 314 M HN 0.248 nan 8.290 nan 0.000 0.408 315 D N 0.040 120.469 120.400 0.049 0.000 2.123 315 D HA -0.115 4.525 4.640 0.000 0.000 0.196 315 D C 2.171 178.505 176.300 0.057 0.000 0.992 315 D CA 1.076 55.106 54.000 0.049 0.000 0.833 315 D CB -0.391 40.423 40.800 0.023 0.000 0.954 315 D HN 0.179 nan 8.370 nan 0.000 0.455 316 V N 1.050 120.993 119.914 0.049 0.000 2.295 316 V HA -0.247 3.873 4.120 0.000 0.000 0.246 316 V C 2.567 178.702 176.094 0.068 0.000 1.049 316 V CA 1.424 63.754 62.300 0.050 0.000 1.024 316 V CB -0.423 31.428 31.823 0.045 0.000 0.648 316 V HN 0.187 nan 8.190 nan 0.000 0.447 317 M N -0.325 119.312 119.600 0.062 0.000 2.086 317 M HA -0.190 4.290 4.480 0.000 0.000 0.261 317 M C 1.992 178.480 176.300 0.314 0.000 1.067 317 M CA 1.879 57.238 55.300 0.098 0.000 1.116 317 M CB -0.669 31.821 32.600 -0.183 0.000 1.348 317 M HN 0.321 nan 8.290 nan 0.000 0.407 318 D N -0.114 120.440 120.400 0.257 0.000 2.178 318 D HA -0.096 4.544 4.640 0.000 0.000 0.202 318 D C 2.061 178.447 176.300 0.143 0.000 0.974 318 D CA 1.009 55.172 54.000 0.272 0.000 0.841 318 D CB -0.277 40.653 40.800 0.217 0.000 0.953 318 D HN 0.321 nan 8.370 nan 0.000 0.478 319 R N 0.344 120.905 120.500 0.103 0.000 2.073 319 R HA -0.079 4.261 4.340 0.000 0.000 0.234 319 R C 2.378 178.703 176.300 0.041 0.000 1.134 319 R CA 0.692 56.828 56.100 0.060 0.000 0.952 319 R CB -0.376 29.953 30.300 0.049 0.000 0.850 319 R HN 0.068 nan 8.270 nan 0.000 0.433 320 V N 1.229 121.174 119.914 0.051 0.000 2.295 320 V HA -0.203 3.917 4.120 0.000 0.000 0.246 320 V C 0.877 176.925 176.094 -0.078 0.000 1.049 320 V CA 1.543 63.849 62.300 0.010 0.000 1.024 320 V CB -0.429 31.411 31.823 0.029 0.000 0.648 320 V HN 0.343 nan 8.190 nan 0.000 0.447 321 N N -0.175 118.462 118.700 -0.105 0.000 2.841 321 N HA 0.249 4.989 4.740 0.000 0.000 0.257 321 N C -2.131 173.197 175.510 -0.303 0.000 1.396 321 N CA -1.925 50.883 53.050 -0.403 0.000 0.823 321 N CB 1.450 39.322 38.487 -1.025 0.000 1.162 321 N HN 0.093 nan 8.380 nan 0.000 0.503 322 P HA 0.021 nan 4.420 nan 0.000 0.226 322 P C 0.376 177.623 177.300 -0.088 0.000 1.153 322 P CA 0.755 63.821 63.100 -0.057 0.000 0.777 322 P CB 0.468 32.158 31.700 -0.016 0.000 0.794 323 D N -0.586 119.727 120.400 -0.145 0.000 2.264 323 D HA -0.024 4.616 4.640 0.000 0.000 0.208 323 D C 1.685 177.863 176.300 -0.204 0.000 0.966 323 D CA 1.414 55.340 54.000 -0.123 0.000 0.864 323 D CB -0.463 40.300 40.800 -0.063 0.000 0.933 323 D HN 0.121 nan 8.370 nan 0.000 0.499 324 G N 1.357 109.864 108.800 -0.489 0.000 2.611 324 G HA2 -0.407 3.553 3.960 0.000 0.000 0.301 324 G HA3 -0.407 3.553 3.960 0.000 0.000 0.301 324 G C 1.031 175.607 174.900 -0.540 0.000 1.233 324 G CA 0.527 45.160 45.100 -0.779 0.000 0.993 324 G HN 0.268 nan 8.290 nan 0.000 0.553 325 M N 1.323 120.848 119.600 -0.124 0.000 2.539 325 M HA 0.089 4.569 4.480 0.000 0.000 0.261 325 M C 2.661 178.975 176.300 0.023 0.000 1.069 325 M CA 1.557 56.879 55.300 0.037 0.000 1.081 325 M CB -0.192 32.514 32.600 0.177 0.000 1.412 325 M HN 0.699 nan 8.290 nan 0.000 0.482 326 A N -0.689 122.115 122.820 -0.026 0.000 2.238 326 A HA -0.043 4.277 4.320 0.000 0.000 0.208 326 A C 1.766 179.301 177.584 -0.082 0.000 1.177 326 A CA 0.174 52.177 52.037 -0.057 0.000 0.804 326 A CB -0.805 18.154 19.000 -0.068 0.000 0.823 326 A HN 0.531 nan 8.150 nan 0.000 0.482 327 F N 0.758 120.566 119.950 -0.237 0.000 2.134 327 F HA -0.196 4.331 4.527 0.000 0.000 0.299 327 F C 1.856 177.526 175.800 -0.216 0.000 1.097 327 F CA 1.467 59.286 58.000 -0.302 0.000 1.264 327 F CB 0.027 38.771 39.000 -0.426 0.000 1.001 327 F HN 0.171 nan 8.300 nan 0.000 0.479 328 I N 1.883 122.436 120.570 -0.030 0.000 2.076 328 I HA -0.221 3.950 4.170 0.000 0.000 0.237 328 I C -0.280 175.809 176.117 -0.047 0.000 1.059 328 I CA 1.831 63.123 61.300 -0.013 0.000 1.317 328 I CB -3.007 35.103 38.000 0.184 0.000 1.037 328 I HN 0.123 nan 8.210 nan 0.000 0.398 329 P HA -0.091 nan 4.420 nan 0.000 0.219 329 P C 2.194 179.412 177.300 -0.138 0.000 1.150 329 P CA 1.409 64.464 63.100 -0.074 0.000 0.814 329 P CB 0.024 31.525 31.700 -0.332 0.000 0.787 330 L N -1.582 119.517 121.223 -0.207 0.000 2.162 330 L HA 0.037 4.377 4.340 0.000 0.000 0.205 330 L C 2.730 179.434 176.870 -0.277 0.000 1.086 330 L CA 1.005 55.719 54.840 -0.210 0.000 0.778 330 L CB -0.346 41.594 42.059 -0.199 0.000 0.928 330 L HN -0.114 nan 8.230 nan 0.000 0.446 331 R N -0.964 119.225 120.500 -0.519 0.000 2.167 331 R HA 0.139 4.479 4.340 0.000 0.000 0.195 331 R C 2.117 178.120 176.300 -0.494 0.000 1.027 331 R CA 0.609 56.288 56.100 -0.702 0.000 1.114 331 R CB -0.538 28.857 30.300 -1.509 0.000 1.075 331 R HN 0.071 nan 8.270 nan 0.000 0.538 332 V N 2.171 121.760 119.914 -0.541 0.000 2.323 332 V HA -0.134 3.986 4.120 0.000 0.000 0.244 332 V C 2.372 178.546 176.094 0.134 0.000 1.041 332 V CA 1.307 63.542 62.300 -0.108 0.000 1.025 332 V CB -0.340 31.443 31.823 -0.066 0.000 0.656 332 V HN 0.085 nan 8.190 nan 0.000 0.451 333 I N 0.153 120.761 120.570 0.064 0.000 2.315 333 I HA -0.073 4.097 4.170 0.000 0.000 0.248 333 I C -0.020 176.160 176.117 0.105 0.000 1.117 333 I CA 1.401 62.767 61.300 0.110 0.000 1.404 333 I CB -2.529 35.549 38.000 0.130 0.000 1.071 333 I HN 0.337 nan 8.210 nan 0.000 0.419 334 P HA -0.168 nan 4.420 nan 0.000 0.219 334 P C 1.979 179.365 177.300 0.143 0.000 1.150 334 P CA 1.132 64.283 63.100 0.085 0.000 0.814 334 P CB -0.160 31.573 31.700 0.055 0.000 0.787 335 F N 0.296 120.296 119.950 0.084 0.000 2.113 335 F HA -0.146 4.381 4.527 0.000 0.000 0.297 335 F C 1.883 177.736 175.800 0.087 0.000 1.103 335 F CA 1.439 59.522 58.000 0.137 0.000 1.248 335 F CB -0.912 38.279 39.000 0.318 0.000 0.999 335 F HN -0.272 nan 8.300 nan 0.000 0.475 336 L N 0.136 121.431 121.223 0.120 0.000 2.012 336 L HA -0.227 4.113 4.340 0.000 0.000 0.210 336 L C 2.770 179.593 176.870 -0.078 0.000 1.073 336 L CA 1.720 56.552 54.840 -0.014 0.000 0.748 336 L CB -0.775 41.351 42.059 0.112 0.000 0.891 336 L HN 0.113 nan 8.230 nan 0.000 0.431 337 R N 0.340 120.827 120.500 -0.022 0.000 2.096 337 R HA -0.254 4.086 4.340 0.000 0.000 0.240 337 R C 2.219 178.477 176.300 -0.071 0.000 1.139 337 R CA 1.992 58.074 56.100 -0.030 0.000 0.952 337 R CB -0.125 30.175 30.300 0.001 0.000 0.854 337 R HN 0.256 nan 8.270 nan 0.000 0.436 338 E N 0.142 120.284 120.200 -0.096 0.000 2.160 338 E HA -0.150 4.201 4.350 0.000 0.000 0.195 338 E C 1.166 177.658 176.600 -0.181 0.000 0.991 338 E CA 1.202 57.529 56.400 -0.121 0.000 0.810 338 E CB 0.251 29.885 29.700 -0.110 0.000 0.742 338 E HN 0.113 nan 8.360 nan 0.000 0.466 339 K N -1.182 119.054 120.400 -0.274 0.000 2.487 339 K HA 0.094 4.414 4.320 0.000 0.000 0.192 339 K C 0.915 177.430 176.600 -0.141 0.000 1.027 339 K CA 0.775 56.907 56.287 -0.259 0.000 1.054 339 K CB 0.870 33.139 32.500 -0.384 0.000 0.824 339 K HN 0.292 nan 8.250 nan 0.000 0.510 340 G N 0.772 109.510 108.800 -0.103 0.000 2.184 340 G HA2 -0.218 3.742 3.960 0.000 0.000 0.206 340 G HA3 -0.218 3.742 3.960 0.000 0.000 0.206 340 G C 0.100 174.973 174.900 -0.046 0.000 0.995 340 G CA -0.149 44.913 45.100 -0.063 0.000 0.651 340 G HN 0.089 nan 8.290 nan 0.000 0.511 341 V N 3.200 123.087 119.914 -0.046 0.000 2.479 341 V HA 0.360 4.480 4.120 0.000 0.000 0.281 341 V C -1.189 174.896 176.094 -0.015 0.000 1.031 341 V CA -0.983 61.303 62.300 -0.023 0.000 1.038 341 V CB 0.865 32.682 31.823 -0.009 0.000 0.981 341 V HN 0.241 nan 8.190 nan 0.000 0.478 342 P HA 0.072 nan 4.420 nan 0.000 0.271 342 P C 0.821 178.122 177.300 0.001 0.000 1.216 342 P CA -0.127 62.968 63.100 -0.007 0.000 0.776 342 P CB 0.700 32.395 31.700 -0.009 0.000 0.881 343 Q N 1.724 121.527 119.800 0.005 0.000 2.146 343 Q HA -0.316 4.024 4.340 0.000 0.000 0.217 343 Q C 1.354 177.361 176.000 0.012 0.000 1.023 343 Q CA 2.511 58.322 55.803 0.013 0.000 0.903 343 Q CB -0.161 28.584 28.738 0.012 0.000 0.990 343 Q HN 0.496 nan 8.270 nan 0.000 0.413 344 E N -0.926 119.277 120.200 0.005 0.000 2.077 344 E HA -0.109 4.241 4.350 0.000 0.000 0.193 344 E C 2.007 178.605 176.600 -0.002 0.000 0.989 344 E CA 1.704 58.105 56.400 0.002 0.000 0.800 344 E CB -0.438 29.261 29.700 -0.002 0.000 0.746 344 E HN 0.344 nan 8.360 nan 0.000 0.452 345 T N 0.738 115.289 114.554 -0.004 0.000 2.788 345 T HA -0.063 4.287 4.350 0.000 0.000 0.268 345 T C 1.740 176.435 174.700 -0.007 0.000 1.044 345 T CA 0.854 62.950 62.100 -0.006 0.000 1.139 345 T CB -0.157 68.707 68.868 -0.005 0.000 0.867 345 T HN 0.069 nan 8.240 nan 0.000 0.454 346 L N 0.377 121.601 121.223 0.001 0.000 2.240 346 L HA 0.145 4.485 4.340 0.000 0.000 0.211 346 L C 2.879 179.739 176.870 -0.017 0.000 1.106 346 L CA 0.659 55.501 54.840 0.003 0.000 0.793 346 L CB -0.464 41.614 42.059 0.030 0.000 0.927 346 L HN 0.203 nan 8.230 nan 0.000 0.446 347 A N 0.310 123.126 122.820 -0.006 0.000 1.930 347 A HA 0.000 4.320 4.320 0.000 0.000 0.215 347 A C 2.400 179.961 177.584 -0.040 0.000 1.176 347 A CA 1.278 53.308 52.037 -0.011 0.000 0.632 347 A CB -1.034 17.974 19.000 0.013 0.000 0.819 347 A HN 0.382 nan 8.150 nan 0.000 0.445 348 G N 0.306 109.087 108.800 -0.030 0.000 2.446 348 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 348 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 348 G C 1.514 176.380 174.900 -0.057 0.000 1.168 348 G CA 1.273 46.353 45.100 -0.034 0.000 0.771 348 G HN 0.463 nan 8.290 nan 0.000 0.551 349 I N 1.230 121.759 120.570 -0.068 0.000 2.353 349 I HA -0.103 4.067 4.170 0.000 0.000 0.248 349 I C 3.035 179.055 176.117 -0.161 0.000 1.119 349 I CA 1.693 62.940 61.300 -0.089 0.000 1.417 349 I CB -0.138 37.823 38.000 -0.065 0.000 1.078 349 I HN 0.336 nan 8.210 nan 0.000 0.421 350 T N -3.053 111.351 114.554 -0.249 0.000 3.054 350 T HA 0.118 4.468 4.350 0.000 0.000 0.259 350 T C 1.455 175.903 174.700 -0.420 0.000 1.092 350 T CA 0.421 62.210 62.100 -0.518 0.000 1.121 350 T CB 0.145 68.435 68.868 -0.963 0.000 0.912 350 T HN 0.100 nan 8.240 nan 0.000 0.489 351 V N 0.925 120.716 119.914 -0.206 0.000 2.950 351 V HA 0.054 4.174 4.120 0.000 0.000 0.231 351 V C 2.784 178.850 176.094 -0.047 0.000 1.205 351 V CA 1.198 63.443 62.300 -0.092 0.000 1.239 351 V CB -0.223 31.584 31.823 -0.027 0.000 1.050 351 V HN 0.389 nan 8.190 nan 0.000 0.498 352 T N 0.918 115.447 114.554 -0.041 0.000 2.812 352 T HA -0.116 4.234 4.350 0.000 0.000 0.264 352 T C 1.764 176.457 174.700 -0.011 0.000 1.042 352 T CA 1.642 63.730 62.100 -0.019 0.000 1.140 352 T CB -0.269 68.590 68.868 -0.016 0.000 0.870 352 T HN 0.317 nan 8.240 nan 0.000 0.445 353 N N 1.471 120.155 118.700 -0.027 0.000 2.106 353 N HA -0.022 4.718 4.740 0.000 0.000 0.188 353 N C -1.001 174.524 175.510 0.026 0.000 1.029 353 N CA 1.009 54.050 53.050 -0.015 0.000 0.848 353 N CB -1.518 36.937 38.487 -0.053 0.000 1.007 353 N HN 0.311 nan 8.380 nan 0.000 0.423 354 P HA -0.051 nan 4.420 nan 0.000 0.216 354 P C 0.988 178.347 177.300 0.099 0.000 1.150 354 P CA 1.441 64.586 63.100 0.075 0.000 0.837 354 P CB -0.030 31.680 31.700 0.017 0.000 0.786 355 A N -0.205 122.642 122.820 0.044 0.000 1.873 355 A HA -0.182 4.138 4.320 0.000 0.000 0.215 355 A C 2.440 180.040 177.584 0.026 0.000 1.186 355 A CA 1.409 53.461 52.037 0.024 0.000 0.616 355 A CB -1.207 17.798 19.000 0.008 0.000 0.823 355 A HN -0.019 nan 8.150 nan 0.000 0.442 356 R N -1.743 118.781 120.500 0.039 0.000 2.096 356 R HA -0.203 4.137 4.340 0.000 0.000 0.240 356 R C 1.983 178.327 176.300 0.073 0.000 1.139 356 R CA 2.054 58.179 56.100 0.042 0.000 0.952 356 R CB -0.497 29.829 30.300 0.043 0.000 0.854 356 R HN 0.516 nan 8.270 nan 0.000 0.436 357 F N 1.073 120.993 119.950 -0.050 0.000 2.069 357 F HA -0.169 4.358 4.527 0.001 0.000 0.298 357 F C 1.878 177.642 175.800 -0.061 0.000 1.113 357 F CA 1.592 59.559 58.000 -0.056 0.000 1.214 357 F CB -0.398 38.572 39.000 -0.050 0.000 0.978 357 F HN -0.013 nan 8.300 nan 0.000 0.474 358 L N -0.518 120.638 121.223 -0.112 0.000 2.313 358 L HA -0.034 4.306 4.340 0.000 0.000 0.214 358 L C 1.064 177.826 176.870 -0.180 0.000 1.119 358 L CA 0.174 54.881 54.840 -0.221 0.000 0.809 358 L CB -0.741 41.270 42.059 -0.080 0.000 0.933 358 L HN -0.110 nan 8.230 nan 0.000 0.449 359 S N 1.086 116.717 115.700 -0.115 0.000 2.737 359 S HA 0.034 4.504 4.470 0.000 0.000 0.315 359 S C -2.139 172.383 174.600 -0.130 0.000 1.236 359 S CA -0.805 57.335 58.200 -0.100 0.000 1.093 359 S CB 0.072 63.233 63.200 -0.064 0.000 0.832 359 S HN -0.016 nan 8.310 nan 0.000 0.507 360 P HA 0.135 nan 4.420 nan 0.000 0.266 360 P C -0.798 176.441 177.300 -0.102 0.000 1.215 360 P CA 0.103 63.127 63.100 -0.126 0.000 0.763 360 P CB 0.388 32.022 31.700 -0.111 0.000 0.806 361 T N 4.662 119.152 114.554 -0.108 0.000 2.906 361 T HA 0.387 4.737 4.350 0.000 0.000 0.302 361 T C 0.043 174.696 174.700 -0.078 0.000 1.002 361 T CA -0.575 61.475 62.100 -0.083 0.000 0.988 361 T CB 0.334 69.156 68.868 -0.077 0.000 0.972 361 T HN 0.099 nan 8.240 nan 0.000 0.447 362 L N 2.355 123.540 121.223 -0.063 0.000 2.395 362 L HA 0.492 4.832 4.340 0.000 0.000 0.269 362 L C 1.106 177.949 176.870 -0.045 0.000 1.133 362 L CA -0.941 53.866 54.840 -0.054 0.000 0.812 362 L CB 0.590 42.622 42.059 -0.045 0.000 1.125 362 L HN 0.430 nan 8.230 nan 0.000 0.452 363 R N 1.719 122.195 120.500 -0.041 0.000 2.623 363 R HA 0.312 4.652 4.340 0.000 0.000 0.271 363 R C 0.477 176.761 176.300 -0.026 0.000 1.043 363 R CA 0.822 56.902 56.100 -0.033 0.000 1.083 363 R CB 0.428 30.712 30.300 -0.027 0.000 0.974 363 R HN 0.845 nan 8.270 nan 0.000 0.436 364 A N 0.000 122.806 122.820 -0.024 0.000 2.254 364 A HA 0.000 4.320 4.320 0.000 0.000 0.244 364 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 364 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 364 A HN 0.000 nan 8.150 nan 0.000 0.486