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 3loy_1_A DATA FIRST_RESID 2 DATA SEQUENCE VHPYDPISDA ELQLTSQLIK DATKGPERPH FIQIDRLDPP KKDMIRYLEA DATA SEQUENCE ERTGKPLPHI SRMTYVYYYI GLDFYKALVN VSYGHIITNQ KQPKGVIGPL DATA SEQUENCE IAEDIQEIEE LATTHPIVKA EIEKLKLPPH VRVVCDPWMN GTDSKEDRML DATA SEQUENCE IQCYMYLASA AHPESNHYSL PLKFSPVFEC LTKKFVRMDY LPGGADETVT DATA SEQUENCE ETQAWDEFPF VEYHPDLNGE TIVPLKPLIV QQPEGPSFNV DGHKISWQGW DATA SEQUENCE EFFVIPTVRE GFAIYDIHFK GRSVVYRLSL SEMTVPYGDP RAPFHRKQAF DATA SEQUENCE DLGDCGFGAT GNSLALGCDc LGVIKYMDCR RVNTNGDSVL IPNTVcLHEQ DATA SEQUENCE DGGLLYKHTN YRTNVPVIAR RREFVVQTIA TVANXEYMLN IIFDQAGEIR DATA SEQUENCE IHVRATGILS TMPLDKDVTV PWGTNVGPRV MAAYHQHMLS FRIDPAVDGY DATA SEQUENCE ENTVVFDDVI RMEKNTKLNP YNVGFVTERT VVEKPGYVEQ SPFTNRSYKI DATA SEQUENCE INENKINPIS KKPVAYKIMM PARQMLLADE DSYNNKRAQF ATQQVWVTKY DATA SEQUENCE RDNELYAAGE FTNQSQTDTG LGVWARRDEN VRNDNPVVWA TLGFTHIPRV DATA SEQUENCE EDFPVMPVEA HEIALVPFGF FDKNPALSVP QST 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.107 176.094 0.021 0.000 1.182 2 V CA 0.000 62.314 62.300 0.024 0.000 1.235 2 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 3 H N 6.388 125.440 119.070 -0.031 0.000 2.629 3 H HA 0.305 4.862 4.556 0.002 0.000 0.357 3 H C -1.955 173.204 175.328 -0.283 0.000 1.121 3 H CA -1.379 54.607 56.048 -0.104 0.000 1.406 3 H CB 2.482 32.234 29.762 -0.017 0.000 1.456 3 H HN 0.316 nan 8.280 nan 0.000 0.579 4 P HA -0.126 nan 4.420 nan 0.000 0.222 4 P C 0.497 177.556 177.300 -0.401 0.000 1.147 4 P CA 1.117 63.806 63.100 -0.686 0.000 0.790 4 P CB 0.012 31.071 31.700 -1.069 0.000 0.780 5 Y N -0.816 119.294 120.300 -0.316 0.000 2.546 5 Y HA 0.051 4.602 4.550 0.002 0.000 0.287 5 Y C 0.707 176.422 175.900 -0.309 0.000 1.158 5 Y CA -0.718 57.112 58.100 -0.450 0.000 1.307 5 Y CB -1.329 36.666 38.460 -0.776 0.000 1.036 5 Y HN -0.064 nan 8.280 nan 0.000 0.532 6 D N 2.332 122.700 120.400 -0.054 0.000 2.506 6 D HA -0.023 4.618 4.640 0.002 0.000 0.234 6 D C -2.134 174.075 176.300 -0.151 0.000 1.143 6 D CA -1.025 52.885 54.000 -0.150 0.000 0.871 6 D CB 0.319 41.089 40.800 -0.051 0.000 1.190 6 D HN 0.082 nan 8.370 nan 0.000 0.459 7 P HA 0.042 nan 4.420 nan 0.000 0.271 7 P C 0.396 177.674 177.300 -0.038 0.000 1.233 7 P CA -0.430 62.624 63.100 -0.077 0.000 0.789 7 P CB 0.773 32.445 31.700 -0.046 0.000 0.951 8 I N 1.063 121.623 120.570 -0.017 0.000 2.815 8 I HA -0.058 4.113 4.170 0.002 0.000 0.291 8 I C 0.949 177.054 176.117 -0.020 0.000 1.209 8 I CA 0.473 61.754 61.300 -0.032 0.000 1.431 8 I CB 0.570 38.538 38.000 -0.053 0.000 1.351 8 I HN 0.475 nan 8.210 nan 0.000 0.585 9 S N 4.554 120.237 115.700 -0.029 0.000 2.713 9 S HA 0.260 4.731 4.470 0.002 0.000 0.283 9 S C 0.679 175.259 174.600 -0.033 0.000 1.161 9 S CA -0.764 57.425 58.200 -0.017 0.000 0.999 9 S CB 1.530 64.721 63.200 -0.015 0.000 1.039 9 S HN 0.661 nan 8.310 nan 0.000 0.548 10 D N 1.309 121.693 120.400 -0.026 0.000 2.123 10 D HA -0.091 4.550 4.640 0.002 0.000 0.196 10 D C 2.212 178.479 176.300 -0.056 0.000 0.992 10 D CA 1.850 55.826 54.000 -0.041 0.000 0.833 10 D CB -0.865 39.916 40.800 -0.031 0.000 0.954 10 D HN 0.705 nan 8.370 nan 0.000 0.455 11 A N 1.130 123.922 122.820 -0.047 0.000 1.902 11 A HA -0.220 4.101 4.320 0.002 0.000 0.217 11 A C 2.092 179.634 177.584 -0.070 0.000 1.181 11 A CA 1.572 53.576 52.037 -0.055 0.000 0.623 11 A CB -0.524 18.450 19.000 -0.043 0.000 0.818 11 A HN 0.227 nan 8.150 nan 0.000 0.443 12 E N -0.625 119.532 120.200 -0.071 0.000 2.107 12 E HA -0.093 4.258 4.350 0.002 0.000 0.191 12 E C 2.005 178.542 176.600 -0.106 0.000 0.982 12 E CA 0.908 57.258 56.400 -0.084 0.000 0.809 12 E CB -0.211 29.441 29.700 -0.080 0.000 0.756 12 E HN 0.635 nan 8.360 nan 0.000 0.459 13 L N 0.853 122.010 121.223 -0.110 0.000 2.027 13 L HA -0.237 4.104 4.340 0.002 0.000 0.206 13 L C 2.295 179.059 176.870 -0.176 0.000 1.074 13 L CA 1.449 56.203 54.840 -0.145 0.000 0.745 13 L CB 0.015 41.998 42.059 -0.128 0.000 0.898 13 L HN 0.100 nan 8.230 nan 0.000 0.433 14 Q N -0.829 118.882 119.800 -0.149 0.000 2.230 14 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 14 Q C 2.040 177.948 176.000 -0.153 0.000 0.963 14 Q CA 1.264 56.967 55.803 -0.167 0.000 0.866 14 Q CB -0.055 28.608 28.738 -0.125 0.000 0.931 14 Q HN 0.435 nan 8.270 nan 0.000 0.452 15 L N 0.031 121.184 121.223 -0.118 0.000 2.093 15 L HA -0.131 4.210 4.340 0.002 0.000 0.208 15 L C 1.924 178.732 176.870 -0.103 0.000 1.085 15 L CA 1.870 56.654 54.840 -0.094 0.000 0.755 15 L CB -0.725 41.288 42.059 -0.076 0.000 0.904 15 L HN 0.083 nan 8.230 nan 0.000 0.435 16 T N -0.561 113.917 114.554 -0.127 0.000 2.674 16 T HA -0.183 4.168 4.350 0.002 0.000 0.265 16 T C 2.023 176.634 174.700 -0.149 0.000 1.039 16 T CA 1.902 63.929 62.100 -0.122 0.000 1.150 16 T CB -0.598 68.187 68.868 -0.138 0.000 0.864 16 T HN 0.674 nan 8.240 nan 0.000 0.427 17 S N 1.605 117.123 115.700 -0.304 0.000 2.368 17 S HA -0.179 4.292 4.470 0.002 0.000 0.224 17 S C 2.158 176.622 174.600 -0.227 0.000 1.029 17 S CA 1.286 59.151 58.200 -0.557 0.000 0.988 17 S CB -0.564 61.941 63.200 -1.158 0.000 0.838 17 S HN 0.336 nan 8.310 nan 0.000 0.462 18 Q N 1.562 121.257 119.800 -0.174 0.000 2.061 18 Q HA 0.034 4.375 4.340 0.002 0.000 0.204 18 Q C 2.039 178.017 176.000 -0.037 0.000 0.984 18 Q CA 1.728 57.481 55.803 -0.082 0.000 0.846 18 Q CB -0.829 27.866 28.738 -0.071 0.000 0.902 18 Q HN 0.677 nan 8.270 nan 0.000 0.421 19 L N -0.397 120.803 121.223 -0.039 0.000 2.079 19 L HA -0.188 4.153 4.340 0.002 0.000 0.210 19 L C 2.108 178.967 176.870 -0.018 0.000 1.081 19 L CA 0.639 55.470 54.840 -0.015 0.000 0.752 19 L CB -0.476 41.580 42.059 -0.006 0.000 0.896 19 L HN 0.320 nan 8.230 nan 0.000 0.433 20 I N -0.063 120.489 120.570 -0.030 0.000 2.252 20 I HA -0.231 3.940 4.170 0.002 0.000 0.245 20 I C 2.435 178.507 176.117 -0.075 0.000 1.102 20 I CA 1.423 62.660 61.300 -0.105 0.000 1.385 20 I CB -0.923 36.939 38.000 -0.231 0.000 1.064 20 I HN 0.262 nan 8.210 nan 0.000 0.414 21 K N 0.779 121.203 120.400 0.042 0.000 2.009 21 K HA -0.203 4.118 4.320 0.002 0.000 0.210 21 K C 1.714 178.317 176.600 0.005 0.000 1.049 21 K CA 1.767 58.081 56.287 0.045 0.000 0.929 21 K CB -0.215 32.331 32.500 0.076 0.000 0.714 21 K HN 0.265 nan 8.250 nan 0.000 0.440 22 D N 0.630 121.031 120.400 0.002 0.000 2.158 22 D HA -0.178 4.463 4.640 0.002 0.000 0.197 22 D C 1.723 178.021 176.300 -0.003 0.000 0.995 22 D CA 1.501 55.502 54.000 0.002 0.000 0.846 22 D CB -0.217 40.586 40.800 0.005 0.000 0.941 22 D HN 0.277 nan 8.370 nan 0.000 0.456 23 A N 0.080 122.892 122.820 -0.013 0.000 2.119 23 A HA 0.008 4.329 4.320 0.002 0.000 0.216 23 A C 1.136 178.705 177.584 -0.024 0.000 1.152 23 A CA 0.589 52.618 52.037 -0.013 0.000 0.708 23 A CB -0.141 18.852 19.000 -0.013 0.000 0.805 23 A HN 0.123 nan 8.150 nan 0.000 0.460 24 T N 2.225 116.755 114.554 -0.040 0.000 2.729 24 T HA 0.351 4.702 4.350 0.002 0.000 0.296 24 T C -0.205 174.488 174.700 -0.012 0.000 0.928 24 T CA -0.316 61.759 62.100 -0.042 0.000 1.045 24 T CB 0.825 69.652 68.868 -0.068 0.000 0.902 24 T HN 0.098 nan 8.240 nan 0.000 0.500 25 K N 2.228 122.626 120.400 -0.003 0.000 2.123 25 K HA 0.752 5.073 4.320 0.002 0.000 0.259 25 K C 0.663 177.272 176.600 0.014 0.000 0.960 25 K CA -0.282 56.010 56.287 0.008 0.000 0.872 25 K CB 1.779 34.286 32.500 0.011 0.000 1.079 25 K HN 0.953 nan 8.250 nan 0.000 0.440 26 G N 2.508 111.319 108.800 0.017 0.000 2.498 26 G HA2 -0.145 3.816 3.960 0.002 0.000 0.651 26 G HA3 -0.145 3.816 3.960 0.002 0.000 0.651 26 G C -2.132 172.783 174.900 0.025 0.000 1.284 26 G CA -0.543 44.570 45.100 0.021 0.000 0.950 26 G HN 0.400 nan 8.290 nan 0.000 0.511 27 P HA 0.172 nan 4.420 nan 0.000 0.239 27 P C 0.467 177.788 177.300 0.036 0.000 1.188 27 P CA 0.516 63.633 63.100 0.029 0.000 0.794 27 P CB 0.390 32.105 31.700 0.026 0.000 0.937 28 E N 1.569 121.792 120.200 0.038 0.000 2.081 28 E HA 0.061 4.412 4.350 0.002 0.000 0.270 28 E C -0.056 176.575 176.600 0.053 0.000 1.180 28 E CA -0.387 56.042 56.400 0.048 0.000 0.926 28 E CB 0.269 30.001 29.700 0.053 0.000 1.035 28 E HN -0.039 nan 8.360 nan 0.000 0.418 29 R N 4.066 124.603 120.500 0.061 0.000 2.490 29 R HA 0.289 4.630 4.340 0.002 0.000 0.278 29 R C -2.202 174.134 176.300 0.061 0.000 1.069 29 R CA -2.661 53.475 56.100 0.060 0.000 1.080 29 R CB -0.454 29.892 30.300 0.076 0.000 1.030 29 R HN 0.429 nan 8.270 nan 0.000 0.491 30 P HA 0.039 nan 4.420 nan 0.000 0.268 30 P C -0.744 176.452 177.300 -0.172 0.000 1.205 30 P CA 0.101 63.112 63.100 -0.149 0.000 0.771 30 P CB 0.406 31.749 31.700 -0.595 0.000 0.858 31 H N 2.242 121.225 119.070 -0.145 0.000 2.708 31 H HA 0.473 5.030 4.556 0.002 0.000 0.320 31 H C -1.012 174.347 175.328 0.051 0.000 0.991 31 H CA -0.657 55.412 56.048 0.034 0.000 1.243 31 H CB -0.138 29.717 29.762 0.155 0.000 1.446 31 H HN 0.099 nan 8.280 nan 0.000 0.502 32 F N 5.240 125.202 119.950 0.019 0.000 2.399 32 F HA 0.141 4.669 4.527 0.001 0.000 0.342 32 F C 0.723 176.601 175.800 0.130 0.000 1.106 32 F CA -0.362 57.715 58.000 0.127 0.000 1.196 32 F CB 0.813 39.835 39.000 0.037 0.000 1.163 32 F HN 0.549 nan 8.300 nan 0.000 0.547 33 I N 0.085 120.930 120.570 0.459 0.000 3.873 33 I HA 0.151 4.322 4.170 0.002 0.000 0.284 33 I C -0.157 176.192 176.117 0.388 0.000 1.186 33 I CA 0.600 62.164 61.300 0.440 0.000 1.362 33 I CB 0.007 38.373 38.000 0.610 0.000 1.432 33 I HN 0.526 nan 8.210 nan 0.000 0.454 34 Q N 0.617 120.642 119.800 0.375 0.000 2.386 34 Q HA 0.586 4.927 4.340 0.002 0.000 0.274 34 Q C -1.958 173.996 176.000 -0.077 0.000 1.011 34 Q CA -0.285 55.623 55.803 0.176 0.000 0.867 34 Q CB 3.231 32.138 28.738 0.281 0.000 1.409 34 Q HN 0.112 nan 8.270 nan 0.000 0.395 35 I N 2.201 122.641 120.570 -0.217 0.000 2.619 35 I HA 0.524 4.695 4.170 0.002 0.000 0.292 35 I C -1.188 174.612 176.117 -0.529 0.000 1.100 35 I CA -0.627 60.385 61.300 -0.481 0.000 1.043 35 I CB 2.287 40.124 38.000 -0.272 0.000 1.239 35 I HN 0.592 nan 8.210 nan 0.000 0.420 36 D N 2.945 122.813 120.400 -0.887 0.000 2.639 36 D HA 0.367 5.008 4.640 0.002 0.000 0.271 36 D C -1.244 174.881 176.300 -0.292 0.000 1.254 36 D CA -0.730 53.021 54.000 -0.415 0.000 0.810 36 D CB 2.070 42.831 40.800 -0.065 0.000 1.351 36 D HN 0.480 nan 8.370 nan 0.000 0.427 37 R N 1.009 121.481 120.500 -0.047 0.000 2.308 37 R HA 0.578 4.919 4.340 0.002 0.000 0.305 37 R C -0.350 176.035 176.300 0.142 0.000 1.053 37 R CA -0.451 55.662 56.100 0.022 0.000 0.957 37 R CB 0.215 30.511 30.300 -0.006 0.000 1.022 37 R HN 0.261 nan 8.270 nan 0.000 0.461 38 L N 2.618 123.938 121.223 0.162 0.000 2.439 38 L HA 0.133 4.474 4.340 0.002 0.000 0.269 38 L C 0.116 177.057 176.870 0.119 0.000 1.179 38 L CA -0.354 54.590 54.840 0.174 0.000 0.828 38 L CB 0.318 42.465 42.059 0.147 0.000 1.106 38 L HN 0.648 nan 8.230 nan 0.000 0.467 39 D N 3.344 123.833 120.400 0.149 0.000 2.506 39 D HA 0.035 4.676 4.640 0.002 0.000 0.234 39 D C -1.991 174.373 176.300 0.106 0.000 1.143 39 D CA -0.585 53.517 54.000 0.170 0.000 0.871 39 D CB 0.174 41.131 40.800 0.262 0.000 1.190 39 D HN 0.284 nan 8.370 nan 0.000 0.459 40 P HA 0.116 nan 4.420 nan 0.000 0.268 40 P C -2.596 174.744 177.300 0.066 0.000 1.205 40 P CA -1.057 62.031 63.100 -0.020 0.000 0.771 40 P CB -0.231 31.356 31.700 -0.189 0.000 0.858 41 P HA 0.001 nan 4.420 nan 0.000 0.262 41 P C 1.073 178.403 177.300 0.050 0.000 1.182 41 P CA 0.220 63.361 63.100 0.069 0.000 0.761 41 P CB 0.373 32.097 31.700 0.040 0.000 0.795 42 K N 4.655 125.089 120.400 0.057 0.000 2.026 42 K HA -0.199 4.122 4.320 0.002 0.000 0.208 42 K C 1.711 178.189 176.600 -0.202 0.000 1.048 42 K CA 1.734 57.949 56.287 -0.119 0.000 0.929 42 K CB -0.073 32.160 32.500 -0.445 0.000 0.713 42 K HN 0.380 nan 8.250 nan 0.000 0.439 43 K N -0.093 120.214 120.400 -0.155 0.000 2.147 43 K HA -0.141 4.179 4.320 0.002 0.000 0.205 43 K C 1.220 177.770 176.600 -0.084 0.000 1.049 43 K CA 1.821 58.019 56.287 -0.148 0.000 0.936 43 K CB -0.049 32.392 32.500 -0.099 0.000 0.722 43 K HN 0.117 nan 8.250 nan 0.000 0.446 44 D N 0.714 121.089 120.400 -0.041 0.000 2.149 44 D HA -0.113 4.528 4.640 0.002 0.000 0.201 44 D C 1.889 178.188 176.300 -0.003 0.000 0.972 44 D CA 1.099 55.093 54.000 -0.010 0.000 0.835 44 D CB -0.093 40.706 40.800 -0.001 0.000 0.966 44 D HN 0.228 nan 8.370 nan 0.000 0.476 45 M N 0.626 120.206 119.600 -0.034 0.000 2.156 45 M HA 0.000 4.481 4.480 0.002 0.000 0.264 45 M C 1.917 178.252 176.300 0.058 0.000 1.067 45 M CA 0.954 56.230 55.300 -0.041 0.000 1.131 45 M CB -0.318 32.267 32.600 -0.025 0.000 1.368 45 M HN -0.108 nan 8.290 nan 0.000 0.416 46 I N -0.428 120.139 120.570 -0.004 0.000 2.163 46 I HA -0.367 3.804 4.170 0.002 0.000 0.243 46 I C 2.348 178.489 176.117 0.040 0.000 1.085 46 I CA 1.431 62.717 61.300 -0.024 0.000 1.347 46 I CB -0.429 37.363 38.000 -0.346 0.000 1.044 46 I HN 0.278 nan 8.210 nan 0.000 0.408 47 R N -0.432 120.076 120.500 0.012 0.000 2.103 47 R HA -0.254 4.087 4.340 0.002 0.000 0.242 47 R C 2.375 178.719 176.300 0.074 0.000 1.142 47 R CA 2.086 58.209 56.100 0.037 0.000 0.960 47 R CB -0.716 29.598 30.300 0.023 0.000 0.858 47 R HN 0.420 nan 8.270 nan 0.000 0.439 48 Y N 1.514 121.786 120.300 -0.046 0.000 2.145 48 Y HA -0.189 4.362 4.550 0.002 0.000 0.286 48 Y C 2.083 177.967 175.900 -0.026 0.000 1.145 48 Y CA 1.465 59.523 58.100 -0.069 0.000 1.148 48 Y CB -0.179 38.185 38.460 -0.160 0.000 0.981 48 Y HN -0.064 nan 8.280 nan 0.000 0.507 49 L N 0.119 121.519 121.223 0.295 0.000 2.042 49 L HA -0.236 4.105 4.340 0.002 0.000 0.210 49 L C 2.488 179.453 176.870 0.159 0.000 1.076 49 L CA 1.772 56.779 54.840 0.279 0.000 0.749 49 L CB -0.640 41.626 42.059 0.345 0.000 0.893 49 L HN 0.242 nan 8.230 nan 0.000 0.432 50 E N 0.558 120.836 120.200 0.130 0.000 2.058 50 E HA -0.235 4.116 4.350 0.002 0.000 0.194 50 E C 2.128 178.740 176.600 0.020 0.000 0.997 50 E CA 1.739 58.191 56.400 0.087 0.000 0.801 50 E CB -0.193 29.557 29.700 0.083 0.000 0.746 50 E HN 0.377 nan 8.360 nan 0.000 0.450 51 A N 0.496 123.293 122.820 -0.039 0.000 1.933 51 A HA -0.227 4.094 4.320 0.002 0.000 0.218 51 A C 2.225 179.737 177.584 -0.121 0.000 1.175 51 A CA 1.866 53.845 52.037 -0.097 0.000 0.628 51 A CB -0.731 18.170 19.000 -0.165 0.000 0.814 51 A HN 0.462 nan 8.150 nan 0.000 0.444 52 E N -0.544 119.563 120.200 -0.155 0.000 2.077 52 E HA -0.202 4.149 4.350 0.002 0.000 0.193 52 E C 2.325 178.919 176.600 -0.010 0.000 0.989 52 E CA 0.889 57.224 56.400 -0.108 0.000 0.800 52 E CB -0.142 29.542 29.700 -0.027 0.000 0.746 52 E HN 0.470 nan 8.360 nan 0.000 0.452 53 R N -0.214 120.300 120.500 0.023 0.000 2.083 53 R HA -0.101 4.240 4.340 0.002 0.000 0.237 53 R C 2.017 178.322 176.300 0.009 0.000 1.137 53 R CA 1.911 58.029 56.100 0.029 0.000 0.951 53 R CB -0.444 29.884 30.300 0.046 0.000 0.851 53 R HN 0.329 nan 8.270 nan 0.000 0.434 54 T N -3.396 111.159 114.554 0.001 0.000 3.186 54 T HA 0.228 4.579 4.350 0.002 0.000 0.257 54 T C 1.042 175.733 174.700 -0.015 0.000 1.029 54 T CA 0.459 62.557 62.100 -0.003 0.000 0.916 54 T CB 0.737 69.607 68.868 0.002 0.000 1.041 54 T HN 0.414 nan 8.240 nan 0.000 0.562 55 G N 1.804 110.589 108.800 -0.024 0.000 2.186 55 G HA2 -0.283 3.678 3.960 0.002 0.000 0.266 55 G HA3 -0.283 3.678 3.960 0.002 0.000 0.266 55 G C 0.247 175.126 174.900 -0.036 0.000 0.982 55 G CA 0.239 45.321 45.100 -0.030 0.000 0.670 55 G HN 0.577 nan 8.290 nan 0.000 0.533 56 K N 0.515 120.889 120.400 -0.042 0.000 2.230 56 K HA 0.347 4.668 4.320 0.002 0.000 0.253 56 K C -2.027 174.533 176.600 -0.066 0.000 1.008 56 K CA -1.815 54.446 56.287 -0.044 0.000 0.910 56 K CB -0.185 32.292 32.500 -0.038 0.000 0.994 56 K HN 0.069 nan 8.250 nan 0.000 0.495 57 P HA 0.067 nan 4.420 nan 0.000 0.264 57 P C -0.402 176.841 177.300 -0.095 0.000 1.193 57 P CA 0.055 63.121 63.100 -0.056 0.000 0.763 57 P CB 0.313 31.998 31.700 -0.025 0.000 0.810 58 L N 5.825 126.963 121.223 -0.141 0.000 2.462 58 L HA 0.199 4.540 4.340 0.002 0.000 0.272 58 L C -1.604 175.231 176.870 -0.059 0.000 1.166 58 L CA -1.778 52.916 54.840 -0.244 0.000 0.880 58 L CB -0.483 41.367 42.059 -0.348 0.000 1.142 58 L HN 0.282 nan 8.230 nan 0.000 0.473 59 P HA -0.038 nan 4.420 nan 0.000 0.268 59 P C -0.543 176.858 177.300 0.167 0.000 1.208 59 P CA -0.150 63.008 63.100 0.095 0.000 0.777 59 P CB 0.299 32.063 31.700 0.106 0.000 0.875 60 H N 3.213 122.330 119.070 0.077 0.000 2.819 60 H HA 0.299 4.856 4.556 0.002 0.000 0.303 60 H C -0.755 174.618 175.328 0.074 0.000 1.058 60 H CA 0.109 56.209 56.048 0.087 0.000 1.471 60 H CB 0.015 29.825 29.762 0.079 0.000 1.480 60 H HN 0.267 nan 8.280 nan 0.000 0.517 61 I N 4.323 124.680 120.570 -0.355 0.000 2.500 61 I HA 0.039 4.210 4.170 0.002 0.000 0.286 61 I C 0.146 176.058 176.117 -0.341 0.000 1.063 61 I CA -0.599 60.555 61.300 -0.244 0.000 1.062 61 I CB 1.851 39.716 38.000 -0.224 0.000 1.223 61 I HN 0.439 nan 8.210 nan 0.000 0.435 62 S N 5.373 120.971 115.700 -0.170 0.000 2.549 62 S HA 0.282 4.753 4.470 0.002 0.000 0.283 62 S C 0.276 174.822 174.600 -0.089 0.000 1.320 62 S CA -0.576 57.593 58.200 -0.051 0.000 1.058 62 S CB 0.376 63.668 63.200 0.153 0.000 0.882 62 S HN 0.356 nan 8.310 nan 0.000 0.498 63 R N 2.921 123.357 120.500 -0.106 0.000 2.449 63 R HA 0.238 4.579 4.340 0.002 0.000 0.296 63 R C -0.228 176.037 176.300 -0.058 0.000 1.047 63 R CA 0.413 56.455 56.100 -0.097 0.000 1.018 63 R CB 0.092 30.326 30.300 -0.111 0.000 0.962 63 R HN 0.538 nan 8.270 nan 0.000 0.428 64 M N 1.512 121.089 119.600 -0.037 0.000 2.530 64 M HA 0.345 4.826 4.480 0.002 0.000 0.307 64 M C 0.223 176.526 176.300 0.005 0.000 1.161 64 M CA -0.791 54.502 55.300 -0.012 0.000 0.903 64 M CB 2.089 34.703 32.600 0.023 0.000 1.711 64 M HN 0.563 nan 8.290 nan 0.000 0.451 65 T N -0.666 113.887 114.554 -0.001 0.000 2.916 65 T HA 0.828 5.179 4.350 0.002 0.000 0.292 65 T C -0.944 173.787 174.700 0.051 0.000 1.064 65 T CA -0.673 61.410 62.100 -0.028 0.000 1.011 65 T CB 1.951 70.747 68.868 -0.120 0.000 1.152 65 T HN 0.626 nan 8.240 nan 0.000 0.510 66 Y N -0.420 119.875 120.300 -0.009 0.000 2.549 66 Y HA 0.866 5.417 4.550 0.002 0.000 0.339 66 Y C -1.031 174.847 175.900 -0.036 0.000 1.053 66 Y CA -1.755 56.347 58.100 0.003 0.000 1.105 66 Y CB 1.424 39.885 38.460 0.001 0.000 1.258 66 Y HN 0.691 nan 8.280 nan 0.000 0.478 67 V N 3.700 123.700 119.914 0.143 0.000 2.733 67 V HA 0.493 4.614 4.120 0.002 0.000 0.306 67 V C -2.040 174.304 176.094 0.416 0.000 1.084 67 V CA -0.928 61.453 62.300 0.135 0.000 0.905 67 V CB 1.435 33.372 31.823 0.191 0.000 1.010 67 V HN 0.877 nan 8.190 nan 0.000 0.424 68 Y N 7.604 128.156 120.300 0.419 0.000 2.341 68 Y HA 0.753 5.304 4.550 0.002 0.000 0.337 68 Y C -0.194 175.925 175.900 0.364 0.000 1.014 68 Y CA -0.795 57.479 58.100 0.290 0.000 1.111 68 Y CB 1.792 40.572 38.460 0.534 0.000 1.194 68 Y HN 0.832 nan 8.280 nan 0.000 0.462 69 Y N -0.063 120.295 120.300 0.097 0.000 2.689 69 Y HA 0.640 5.191 4.550 0.002 0.000 0.333 69 Y C -2.340 173.561 175.900 0.001 0.000 1.208 69 Y CA -2.293 55.830 58.100 0.038 0.000 1.055 69 Y CB 1.073 39.349 38.460 -0.307 0.000 1.304 69 Y HN 0.453 nan 8.280 nan 0.000 0.455 70 Y N 1.549 122.004 120.300 0.259 0.000 2.468 70 Y HA 0.709 5.260 4.550 0.002 0.000 0.342 70 Y C -0.534 175.483 175.900 0.194 0.000 1.021 70 Y CA -1.074 57.156 58.100 0.216 0.000 1.079 70 Y CB 2.132 40.721 38.460 0.214 0.000 1.226 70 Y HN 0.543 nan 8.280 nan 0.000 0.460 71 I N 3.017 123.792 120.570 0.342 0.000 2.390 71 I HA 0.430 4.601 4.170 0.002 0.000 0.283 71 I C 0.717 176.967 176.117 0.222 0.000 1.016 71 I CA -0.181 61.262 61.300 0.237 0.000 1.151 71 I CB 0.882 38.980 38.000 0.162 0.000 1.293 71 I HN 0.928 nan 8.210 nan 0.000 0.458 72 G N 5.776 114.664 108.800 0.146 0.000 2.629 72 G HA2 -0.315 3.646 3.960 0.002 0.000 0.313 72 G HA3 -0.315 3.646 3.960 0.002 0.000 0.313 72 G C 0.635 175.583 174.900 0.079 0.000 1.217 72 G CA 0.430 45.576 45.100 0.077 0.000 0.994 72 G HN 0.538 nan 8.290 nan 0.000 0.549 73 L N 1.573 122.842 121.223 0.076 0.000 2.592 73 L HA 0.246 4.586 4.340 0.002 0.000 0.227 73 L C 0.167 177.177 176.870 0.234 0.000 1.127 73 L CA -0.025 54.859 54.840 0.073 0.000 0.884 73 L CB -0.197 41.866 42.059 0.008 0.000 1.065 73 L HN 0.268 nan 8.230 nan 0.000 0.457 74 D N 0.651 121.201 120.400 0.250 0.000 2.308 74 D HA 0.168 4.809 4.640 0.002 0.000 0.251 74 D C -0.700 175.683 176.300 0.139 0.000 1.127 74 D CA 0.047 54.138 54.000 0.151 0.000 0.876 74 D CB 1.455 42.312 40.800 0.095 0.000 1.176 74 D HN -0.100 nan 8.370 nan 0.000 0.446 75 F N 2.636 122.367 119.950 -0.365 0.000 2.408 75 F HA 0.363 4.891 4.527 0.002 0.000 0.344 75 F C -0.937 174.370 175.800 -0.823 0.000 1.112 75 F CA -0.615 56.909 58.000 -0.794 0.000 1.096 75 F CB 0.670 39.197 39.000 -0.788 0.000 1.129 75 F HN 0.228 nan 8.300 nan 0.000 0.486 76 Y N 4.443 123.934 120.300 -1.348 0.000 2.499 76 Y HA 0.391 4.942 4.550 0.002 0.000 0.347 76 Y C -0.707 174.560 175.900 -1.055 0.000 0.987 76 Y CA -1.038 56.391 58.100 -1.119 0.000 1.044 76 Y CB 2.046 39.706 38.460 -1.333 0.000 1.245 76 Y HN 0.419 nan 8.280 nan 0.000 0.461 77 K N 2.105 122.304 120.400 -0.335 0.000 2.345 77 K HA 0.901 5.221 4.320 0.002 0.000 0.255 77 K C -1.636 175.094 176.600 0.217 0.000 0.934 77 K CA -0.545 55.780 56.287 0.063 0.000 0.801 77 K CB 1.342 33.949 32.500 0.179 0.000 1.137 77 K HN 0.785 nan 8.250 nan 0.000 0.424 78 A N 4.603 127.617 122.820 0.324 0.000 2.423 78 A HA 0.699 5.020 4.320 0.002 0.000 0.304 78 A C -1.374 176.354 177.584 0.240 0.000 1.104 78 A CA -0.908 51.294 52.037 0.274 0.000 0.757 78 A CB 1.129 20.311 19.000 0.302 0.000 1.313 78 A HN 0.670 nan 8.150 nan 0.000 0.423 79 L N 1.359 122.689 121.223 0.180 0.000 2.346 79 L HA 0.690 5.031 4.340 0.002 0.000 0.276 79 L C -1.078 175.846 176.870 0.091 0.000 1.006 79 L CA -0.885 54.043 54.840 0.146 0.000 0.817 79 L CB 1.827 43.966 42.059 0.134 0.000 1.272 79 L HN 0.460 nan 8.230 nan 0.000 0.421 80 V N 2.017 121.957 119.914 0.044 0.000 2.789 80 V HA 0.338 4.459 4.120 0.002 0.000 0.311 80 V C -0.320 175.725 176.094 -0.082 0.000 1.073 80 V CA -0.837 61.450 62.300 -0.021 0.000 0.921 80 V CB 2.417 34.226 31.823 -0.023 0.000 1.009 80 V HN 0.696 nan 8.190 nan 0.000 0.426 81 N N 2.830 121.393 118.700 -0.228 0.000 2.420 81 N HA 0.169 4.910 4.740 0.002 0.000 0.249 81 N C 0.584 175.984 175.510 -0.184 0.000 1.033 81 N CA -0.094 52.803 53.050 -0.254 0.000 0.944 81 N CB 1.909 40.072 38.487 -0.539 0.000 1.113 81 N HN 0.595 nan 8.380 nan 0.000 0.502 82 V N 1.235 121.084 119.914 -0.108 0.000 3.506 82 V HA 0.101 4.222 4.120 0.002 0.000 0.263 82 V C 1.758 177.782 176.094 -0.118 0.000 1.203 82 V CA 0.483 62.723 62.300 -0.101 0.000 1.133 82 V CB -0.234 31.534 31.823 -0.093 0.000 0.802 82 V HN 0.419 nan 8.190 nan 0.000 0.459 83 S N 0.062 115.684 115.700 -0.129 0.000 2.383 83 S HA -0.023 4.448 4.470 0.002 0.000 0.227 83 S C 1.621 175.926 174.600 -0.492 0.000 1.026 83 S CA 2.041 60.067 58.200 -0.289 0.000 0.981 83 S CB -0.366 62.661 63.200 -0.289 0.000 0.818 83 S HN 0.787 nan 8.310 nan 0.000 0.472 84 Y N -0.081 120.225 120.300 0.011 0.000 2.444 84 Y HA 0.376 4.927 4.550 0.002 0.000 0.252 84 Y C 1.453 177.411 175.900 0.095 0.000 1.091 84 Y CA 0.041 58.199 58.100 0.096 0.000 1.276 84 Y CB 0.459 39.057 38.460 0.230 0.000 1.170 84 Y HN 0.255 nan 8.280 nan 0.000 0.517 85 G N 2.003 110.855 108.800 0.086 0.000 2.452 85 G HA2 -0.189 3.772 3.960 0.002 0.000 0.275 85 G HA3 -0.189 3.772 3.960 0.002 0.000 0.275 85 G C -0.529 174.452 174.900 0.135 0.000 1.131 85 G CA 0.194 45.325 45.100 0.052 0.000 1.031 85 G HN 0.603 nan 8.290 nan 0.000 0.511 86 H N -1.634 117.484 119.070 0.081 0.000 3.008 86 H HA 0.646 5.203 4.556 0.002 0.000 0.354 86 H C -0.374 174.988 175.328 0.057 0.000 1.252 86 H CA -1.465 54.620 56.048 0.062 0.000 1.117 86 H CB 1.431 31.232 29.762 0.065 0.000 1.857 86 H HN 0.154 nan 8.280 nan 0.000 0.547 87 I N 1.943 122.626 120.570 0.188 0.000 2.441 87 I HA 0.039 4.210 4.170 0.002 0.000 0.287 87 I C 1.193 177.429 176.117 0.199 0.000 1.049 87 I CA -0.217 61.162 61.300 0.132 0.000 1.381 87 I CB 0.981 39.045 38.000 0.105 0.000 1.409 87 I HN 0.511 nan 8.210 nan 0.000 0.523 88 I N 3.671 124.333 120.570 0.154 0.000 2.512 88 I HA -0.003 4.168 4.170 0.002 0.000 0.247 88 I C 0.752 176.946 176.117 0.129 0.000 1.094 88 I CA 0.845 62.245 61.300 0.167 0.000 1.427 88 I CB 0.144 38.221 38.000 0.129 0.000 1.149 88 I HN 0.679 nan 8.210 nan 0.000 0.438 89 T N -1.881 112.746 114.554 0.122 0.000 2.900 89 T HA 0.395 4.746 4.350 0.002 0.000 0.303 89 T C -0.754 174.032 174.700 0.143 0.000 1.142 89 T CA -0.776 61.396 62.100 0.119 0.000 1.007 89 T CB 2.243 71.177 68.868 0.109 0.000 1.156 89 T HN 0.197 nan 8.240 nan 0.000 0.490 90 N N 0.977 119.767 118.700 0.150 0.000 2.747 90 N HA 0.306 5.047 4.740 0.002 0.000 0.262 90 N C -1.705 173.937 175.510 0.220 0.000 1.261 90 N CA -0.242 52.928 53.050 0.199 0.000 0.809 90 N CB 1.289 39.877 38.487 0.170 0.000 1.450 90 N HN 0.643 nan 8.380 nan 0.000 0.560 91 Q N 2.888 122.813 119.800 0.208 0.000 2.310 91 Q HA 0.277 4.618 4.340 0.002 0.000 0.270 91 Q C -1.242 174.704 176.000 -0.090 0.000 1.025 91 Q CA -0.659 55.203 55.803 0.098 0.000 0.772 91 Q CB 1.220 29.985 28.738 0.045 0.000 1.253 91 Q HN 0.408 nan 8.270 nan 0.000 0.450 92 K N 3.217 123.452 120.400 -0.275 0.000 2.436 92 K HA 0.046 4.367 4.320 0.002 0.000 0.282 92 K C -0.431 175.889 176.600 -0.468 0.000 1.044 92 K CA -0.032 55.766 56.287 -0.813 0.000 1.028 92 K CB 0.540 32.625 32.500 -0.692 0.000 0.919 92 K HN 0.573 nan 8.250 nan 0.000 0.474 93 Q N 3.970 123.455 119.800 -0.526 0.000 2.306 93 Q HA 0.255 4.596 4.340 0.002 0.000 0.241 93 Q C -2.126 173.741 176.000 -0.220 0.000 0.948 93 Q CA -2.090 53.523 55.803 -0.317 0.000 0.886 93 Q CB 0.580 29.109 28.738 -0.348 0.000 1.227 93 Q HN 0.569 nan 8.270 nan 0.000 0.457 94 P HA 0.031 nan 4.420 nan 0.000 0.269 94 P C -0.446 176.797 177.300 -0.095 0.000 1.215 94 P CA -0.138 62.902 63.100 -0.100 0.000 0.780 94 P CB 0.513 32.175 31.700 -0.063 0.000 0.898 95 K N 1.101 121.456 120.400 -0.075 0.000 2.491 95 K HA 0.192 4.513 4.320 0.002 0.000 0.279 95 K C 1.244 177.806 176.600 -0.064 0.000 1.026 95 K CA 1.419 57.667 56.287 -0.064 0.000 1.070 95 K CB -0.639 31.832 32.500 -0.048 0.000 0.887 95 K HN 0.805 nan 8.250 nan 0.000 0.481 96 G N 1.714 110.470 108.800 -0.073 0.000 2.213 96 G HA2 -0.230 3.731 3.960 0.002 0.000 0.236 96 G HA3 -0.230 3.731 3.960 0.002 0.000 0.236 96 G C -0.135 174.699 174.900 -0.111 0.000 0.991 96 G CA -0.088 44.963 45.100 -0.080 0.000 0.629 96 G HN 0.490 nan 8.290 nan 0.000 0.517 97 V N 2.032 121.864 119.914 -0.137 0.000 2.432 97 V HA 0.641 4.762 4.120 0.002 0.000 0.271 97 V C 0.533 176.408 176.094 -0.364 0.000 1.046 97 V CA -0.045 62.126 62.300 -0.216 0.000 0.945 97 V CB 1.343 33.031 31.823 -0.225 0.000 0.992 97 V HN 0.322 nan 8.190 nan 0.000 0.471 98 I N 3.534 123.818 120.570 -0.476 0.000 2.545 98 I HA 0.584 4.755 4.170 0.002 0.000 0.292 98 I C 0.859 176.484 176.117 -0.819 0.000 1.040 98 I CA -0.386 60.559 61.300 -0.592 0.000 1.068 98 I CB 2.109 39.947 38.000 -0.271 0.000 1.251 98 I HN 0.700 nan 8.210 nan 0.000 0.424 99 G N 5.277 113.344 108.800 -1.222 0.000 2.621 99 G HA2 0.497 4.458 3.960 0.002 0.000 0.271 99 G HA3 0.497 4.458 3.960 0.002 0.000 0.271 99 G C -2.648 172.176 174.900 -0.127 0.000 1.236 99 G CA -0.973 43.651 45.100 -0.794 0.000 0.958 99 G HN 0.292 nan 8.290 nan 0.000 0.512 100 P HA 0.202 nan 4.420 nan 0.000 0.273 100 P C -0.032 177.358 177.300 0.151 0.000 1.250 100 P CA -0.353 62.836 63.100 0.149 0.000 0.793 100 P CB 0.695 32.541 31.700 0.244 0.000 1.011 101 L N 0.370 121.666 121.223 0.122 0.000 2.439 101 L HA 0.470 4.811 4.340 0.002 0.000 0.261 101 L C 0.841 177.795 176.870 0.141 0.000 1.153 101 L CA -0.433 54.476 54.840 0.114 0.000 0.808 101 L CB 0.154 42.258 42.059 0.076 0.000 1.126 101 L HN 0.316 nan 8.230 nan 0.000 0.460 102 I N -0.159 120.493 120.570 0.136 0.000 2.686 102 I HA 0.369 4.540 4.170 0.002 0.000 0.295 102 I C 0.878 177.053 176.117 0.097 0.000 1.114 102 I CA -0.415 60.962 61.300 0.129 0.000 1.038 102 I CB 2.106 40.197 38.000 0.152 0.000 1.238 102 I HN 0.747 nan 8.210 nan 0.000 0.420 103 A N 4.736 127.603 122.820 0.079 0.000 1.892 103 A HA -0.212 4.109 4.320 0.002 0.000 0.218 103 A C 1.704 179.324 177.584 0.059 0.000 1.188 103 A CA 2.260 54.334 52.037 0.062 0.000 0.631 103 A CB -0.617 18.414 19.000 0.052 0.000 0.822 103 A HN 0.880 nan 8.150 nan 0.000 0.447 104 E N 0.338 120.574 120.200 0.060 0.000 2.085 104 E HA -0.173 4.178 4.350 0.002 0.000 0.194 104 E C 1.620 178.263 176.600 0.073 0.000 0.994 104 E CA 1.520 57.955 56.400 0.059 0.000 0.801 104 E CB -0.285 29.447 29.700 0.054 0.000 0.743 104 E HN 0.603 nan 8.360 nan 0.000 0.453 105 D N -0.283 120.176 120.400 0.098 0.000 2.144 105 D HA -0.095 4.546 4.640 0.002 0.000 0.200 105 D C 1.784 178.120 176.300 0.060 0.000 0.978 105 D CA 0.592 54.654 54.000 0.104 0.000 0.833 105 D CB -0.059 40.831 40.800 0.151 0.000 0.961 105 D HN 0.112 nan 8.370 nan 0.000 0.470 106 I N 0.972 121.578 120.570 0.061 0.000 2.226 106 I HA -0.227 3.944 4.170 0.002 0.000 0.245 106 I C 2.440 178.577 176.117 0.033 0.000 1.100 106 I CA 1.017 62.347 61.300 0.050 0.000 1.374 106 I CB -1.215 36.820 38.000 0.059 0.000 1.057 106 I HN 0.139 nan 8.210 nan 0.000 0.413 107 Q N 0.958 120.777 119.800 0.032 0.000 2.096 107 Q HA -0.283 4.058 4.340 0.002 0.000 0.204 107 Q C 2.159 178.158 176.000 -0.002 0.000 0.982 107 Q CA 2.201 58.014 55.803 0.018 0.000 0.850 107 Q CB 0.022 28.772 28.738 0.021 0.000 0.901 107 Q HN 0.466 nan 8.270 nan 0.000 0.422 108 E N -0.204 119.996 120.200 -0.001 0.000 2.051 108 E HA -0.165 4.186 4.350 0.002 0.000 0.192 108 E C 1.848 178.398 176.600 -0.083 0.000 0.991 108 E CA 1.401 57.785 56.400 -0.026 0.000 0.799 108 E CB 0.023 29.721 29.700 -0.005 0.000 0.748 108 E HN 0.395 nan 8.360 nan 0.000 0.449 109 I N 0.901 121.418 120.570 -0.088 0.000 2.353 109 I HA -0.165 4.006 4.170 0.002 0.000 0.248 109 I C 2.370 178.395 176.117 -0.153 0.000 1.119 109 I CA 1.212 62.399 61.300 -0.188 0.000 1.417 109 I CB -1.114 36.819 38.000 -0.111 0.000 1.078 109 I HN 0.308 nan 8.210 nan 0.000 0.421 110 E N 1.163 121.334 120.200 -0.048 0.000 2.085 110 E HA -0.255 4.096 4.350 0.002 0.000 0.194 110 E C 2.116 178.695 176.600 -0.036 0.000 0.994 110 E CA 1.255 57.648 56.400 -0.012 0.000 0.801 110 E CB 0.036 29.747 29.700 0.018 0.000 0.743 110 E HN 0.307 nan 8.360 nan 0.000 0.453 111 E N 0.349 120.519 120.200 -0.049 0.000 2.077 111 E HA -0.182 4.169 4.350 0.002 0.000 0.193 111 E C 2.181 178.748 176.600 -0.055 0.000 0.989 111 E CA 0.754 57.129 56.400 -0.042 0.000 0.800 111 E CB -0.107 29.571 29.700 -0.036 0.000 0.746 111 E HN 0.282 nan 8.360 nan 0.000 0.452 112 L N 0.719 121.865 121.223 -0.128 0.000 2.093 112 L HA -0.049 4.292 4.340 0.002 0.000 0.208 112 L C 2.254 179.053 176.870 -0.119 0.000 1.085 112 L CA 1.857 56.589 54.840 -0.180 0.000 0.755 112 L CB -0.639 41.173 42.059 -0.411 0.000 0.904 112 L HN 0.040 nan 8.230 nan 0.000 0.435 113 A N -1.256 121.493 122.820 -0.119 0.000 1.986 113 A HA -0.236 4.085 4.320 0.002 0.000 0.220 113 A C 2.159 179.851 177.584 0.180 0.000 1.171 113 A CA 2.277 54.403 52.037 0.149 0.000 0.640 113 A CB -1.150 17.943 19.000 0.155 0.000 0.811 113 A HN 0.600 nan 8.150 nan 0.000 0.451 114 T N -4.524 110.088 114.554 0.096 0.000 3.069 114 T HA 0.134 4.484 4.350 0.002 0.000 0.252 114 T C 1.164 175.911 174.700 0.078 0.000 1.053 114 T CA 1.130 63.288 62.100 0.096 0.000 0.964 114 T CB -0.063 68.838 68.868 0.055 0.000 1.005 114 T HN 0.547 nan 8.240 nan 0.000 0.532 115 T N -2.397 112.203 114.554 0.077 0.000 2.955 115 T HA 0.183 4.534 4.350 0.002 0.000 0.251 115 T C 0.638 175.385 174.700 0.078 0.000 1.002 115 T CA -0.348 61.783 62.100 0.052 0.000 0.970 115 T CB -0.462 68.413 68.868 0.012 0.000 1.091 115 T HN 0.460 nan 8.240 nan 0.000 0.495 116 H N 3.608 122.709 119.070 0.052 0.000 3.034 116 H HA 0.128 4.685 4.556 0.001 0.000 0.324 116 H C -1.723 173.609 175.328 0.006 0.000 1.015 116 H CA -1.197 54.893 56.048 0.071 0.000 1.429 116 H CB 1.423 31.326 29.762 0.236 0.000 1.429 116 H HN 0.002 nan 8.280 nan 0.000 0.585 117 P HA -0.203 nan 4.420 nan 0.000 0.216 117 P C 1.782 179.080 177.300 -0.004 0.000 1.154 117 P CA 1.417 64.461 63.100 -0.093 0.000 0.865 117 P CB 0.174 31.762 31.700 -0.187 0.000 0.789 118 I N -1.517 119.123 120.570 0.116 0.000 2.315 118 I HA -0.172 3.999 4.170 0.002 0.000 0.248 118 I C 2.042 178.052 176.117 -0.179 0.000 1.117 118 I CA 1.242 62.448 61.300 -0.156 0.000 1.404 118 I CB -0.384 37.252 38.000 -0.606 0.000 1.071 118 I HN -0.152 nan 8.210 nan 0.000 0.419 119 V N 0.200 120.090 119.914 -0.040 0.000 2.535 119 V HA -0.153 3.968 4.120 0.002 0.000 0.246 119 V C 2.294 178.377 176.094 -0.020 0.000 1.045 119 V CA 1.206 63.499 62.300 -0.012 0.000 1.058 119 V CB -0.664 31.272 31.823 0.190 0.000 0.689 119 V HN 0.314 nan 8.190 nan 0.000 0.461 120 K N 0.749 121.163 120.400 0.024 0.000 2.113 120 K HA -0.210 4.111 4.320 0.002 0.000 0.208 120 K C 2.271 178.844 176.600 -0.046 0.000 1.047 120 K CA 1.607 57.896 56.287 0.002 0.000 0.928 120 K CB -0.378 32.124 32.500 0.005 0.000 0.716 120 K HN 0.501 nan 8.250 nan 0.000 0.446 121 A N 1.408 124.181 122.820 -0.079 0.000 1.930 121 A HA -0.160 4.161 4.320 0.002 0.000 0.217 121 A C 1.888 179.382 177.584 -0.149 0.000 1.175 121 A CA 1.304 53.284 52.037 -0.095 0.000 0.627 121 A CB -0.165 18.777 19.000 -0.096 0.000 0.815 121 A HN 0.166 nan 8.150 nan 0.000 0.443 122 E N 0.105 120.138 120.200 -0.278 0.000 2.072 122 E HA -0.102 4.249 4.350 0.002 0.000 0.191 122 E C 1.969 178.331 176.600 -0.397 0.000 0.985 122 E CA 0.893 56.986 56.400 -0.511 0.000 0.801 122 E CB -0.435 28.530 29.700 -1.226 0.000 0.750 122 E HN 0.724 nan 8.360 nan 0.000 0.452 123 I N 1.205 121.645 120.570 -0.217 0.000 2.208 123 I HA -0.285 3.886 4.170 0.002 0.000 0.245 123 I C 2.517 178.660 176.117 0.044 0.000 1.097 123 I CA 1.354 62.677 61.300 0.038 0.000 1.363 123 I CB -0.209 37.852 38.000 0.102 0.000 1.051 123 I HN 0.069 nan 8.210 nan 0.000 0.413 124 E N 1.862 122.061 120.200 -0.001 0.000 2.110 124 E HA -0.223 4.128 4.350 0.002 0.000 0.193 124 E C 1.939 178.562 176.600 0.037 0.000 0.988 124 E CA 1.536 57.948 56.400 0.020 0.000 0.804 124 E CB -0.170 29.529 29.700 -0.002 0.000 0.745 124 E HN 0.317 nan 8.360 nan 0.000 0.458 125 K N 0.055 120.465 120.400 0.017 0.000 2.281 125 K HA -0.086 4.235 4.320 0.002 0.000 0.203 125 K C 2.006 178.679 176.600 0.122 0.000 1.046 125 K CA 1.129 57.444 56.287 0.047 0.000 0.938 125 K CB -0.177 32.334 32.500 0.018 0.000 0.737 125 K HN 0.254 nan 8.250 nan 0.000 0.458 126 L N 0.705 122.031 121.223 0.172 0.000 2.217 126 L HA -0.073 4.268 4.340 0.002 0.000 0.211 126 L C 0.213 177.242 176.870 0.264 0.000 1.107 126 L CA 0.443 55.454 54.840 0.285 0.000 0.783 126 L CB -0.215 42.038 42.059 0.323 0.000 0.919 126 L HN 0.104 nan 8.230 nan 0.000 0.442 127 K N 0.726 121.234 120.400 0.180 0.000 3.125 127 K HA -0.154 4.167 4.320 0.002 0.000 0.268 127 K C -0.316 176.396 176.600 0.187 0.000 1.078 127 K CA 0.614 56.995 56.287 0.157 0.000 0.775 127 K CB -2.361 30.230 32.500 0.152 0.000 1.253 127 K HN 0.296 nan 8.250 nan 0.000 0.486 128 L N 1.660 122.977 121.223 0.157 0.000 2.461 128 L HA 0.165 4.506 4.340 0.002 0.000 0.272 128 L C -0.594 176.294 176.870 0.031 0.000 1.197 128 L CA -1.289 53.614 54.840 0.105 0.000 0.836 128 L CB -0.048 42.026 42.059 0.024 0.000 1.105 128 L HN 0.087 nan 8.230 nan 0.000 0.477 129 P HA 0.269 nan 4.420 nan 0.000 0.279 129 P C -2.365 174.915 177.300 -0.033 0.000 1.276 129 P CA -1.535 61.570 63.100 0.007 0.000 0.801 129 P CB 0.220 31.982 31.700 0.104 0.000 1.127 130 P HA -0.128 nan 4.420 nan 0.000 0.220 130 P C 1.167 178.496 177.300 0.047 0.000 1.148 130 P CA 1.444 64.578 63.100 0.056 0.000 0.803 130 P CB -0.419 31.326 31.700 0.075 0.000 0.782 131 H N -2.123 116.894 119.070 -0.089 0.000 2.533 131 H HA 0.244 4.801 4.556 0.002 0.000 0.271 131 H C -0.056 175.221 175.328 -0.085 0.000 1.000 131 H CA 0.007 56.013 56.048 -0.070 0.000 1.149 131 H CB -0.741 29.002 29.762 -0.031 0.000 1.375 131 H HN -0.057 nan 8.280 nan 0.000 0.582 132 V N 2.047 121.729 119.914 -0.387 0.000 2.876 132 V HA 0.483 4.604 4.120 0.002 0.000 0.312 132 V C -0.098 175.891 176.094 -0.174 0.000 1.085 132 V CA -1.105 60.999 62.300 -0.326 0.000 0.945 132 V CB 2.701 34.136 31.823 -0.647 0.000 1.017 132 V HN 0.571 nan 8.190 nan 0.000 0.428 133 R N 1.725 122.160 120.500 -0.107 0.000 2.774 133 R HA 0.853 5.194 4.340 0.002 0.000 0.272 133 R C -2.005 174.267 176.300 -0.047 0.000 1.000 133 R CA -0.773 55.284 56.100 -0.073 0.000 0.906 133 R CB 1.946 32.199 30.300 -0.079 0.000 1.227 133 R HN 0.323 nan 8.270 nan 0.000 0.468 134 V N 2.033 121.931 119.914 -0.027 0.000 2.465 134 V HA 0.383 4.503 4.120 0.002 0.000 0.279 134 V C -0.184 175.887 176.094 -0.038 0.000 1.045 134 V CA -0.543 61.749 62.300 -0.012 0.000 0.938 134 V CB 1.500 33.344 31.823 0.035 0.000 0.986 134 V HN 0.523 nan 8.190 nan 0.000 0.467 135 V N 3.822 123.707 119.914 -0.048 0.000 2.769 135 V HA 0.499 4.620 4.120 0.002 0.000 0.312 135 V C -0.316 175.763 176.094 -0.024 0.000 1.061 135 V CA -0.591 61.625 62.300 -0.140 0.000 0.931 135 V CB 2.012 33.576 31.823 -0.432 0.000 1.010 135 V HN 1.028 nan 8.190 nan 0.000 0.433 136 C N 2.713 122.000 119.300 -0.022 0.000 2.455 136 C HA 0.712 5.173 4.460 0.002 0.000 0.320 136 C C -0.837 174.250 174.990 0.162 0.000 1.226 136 C CA -0.440 58.650 59.018 0.119 0.000 1.569 136 C CB 0.809 28.611 27.740 0.104 0.000 2.200 136 C HN 0.943 nan 8.230 nan 0.000 0.491 137 D N 6.464 127.086 120.400 0.370 0.000 2.427 137 D HA 0.436 5.077 4.640 0.002 0.000 0.226 137 D C -2.462 174.153 176.300 0.526 0.000 1.076 137 D CA -0.951 53.319 54.000 0.451 0.000 0.849 137 D CB 1.546 42.748 40.800 0.670 0.000 1.052 137 D HN 0.423 nan 8.370 nan 0.000 0.515 138 P HA 0.222 nan 4.420 nan 0.000 0.275 138 P C -0.768 176.800 177.300 0.447 0.000 1.227 138 P CA -0.435 62.873 63.100 0.347 0.000 0.781 138 P CB 0.580 32.395 31.700 0.191 0.000 0.906 139 W N 3.592 125.003 121.300 0.184 0.000 2.689 139 W HA 0.410 5.071 4.660 0.002 0.000 0.340 139 W C 0.252 176.840 176.519 0.115 0.000 1.060 139 W CA -0.723 56.735 57.345 0.189 0.000 1.218 139 W CB 0.876 30.522 29.460 0.311 0.000 1.410 139 W HN 0.290 nan 8.180 nan 0.000 0.528 140 M N 2.344 122.061 119.600 0.195 0.000 2.247 140 M HA -0.071 4.410 4.480 0.002 0.000 0.318 140 M C 0.689 177.110 176.300 0.202 0.000 1.054 140 M CA 1.004 56.395 55.300 0.152 0.000 1.117 140 M CB 0.074 32.731 32.600 0.096 0.000 1.515 140 M HN 0.728 nan 8.290 nan 0.000 0.442 141 N N 0.946 119.705 118.700 0.099 0.000 2.270 141 N HA 0.009 4.749 4.740 0.002 0.000 0.181 141 N C 0.994 176.532 175.510 0.046 0.000 1.016 141 N CA 1.285 54.365 53.050 0.049 0.000 0.870 141 N CB 0.156 38.629 38.487 -0.025 0.000 0.979 141 N HN 0.960 nan 8.380 nan 0.000 0.431 142 G N -0.627 108.212 108.800 0.065 0.000 2.693 142 G HA2 -0.209 3.752 3.960 0.002 0.000 0.226 142 G HA3 -0.209 3.752 3.960 0.002 0.000 0.226 142 G C -0.935 173.924 174.900 -0.069 0.000 1.354 142 G CA -0.075 45.053 45.100 0.047 0.000 0.873 142 G HN 0.310 nan 8.290 nan 0.000 0.562 143 T N 0.754 115.228 114.554 -0.133 0.000 2.991 143 T HA 0.580 4.931 4.350 0.002 0.000 0.303 143 T C -0.184 174.238 174.700 -0.464 0.000 1.015 143 T CA 0.403 62.283 62.100 -0.367 0.000 1.007 143 T CB 1.743 70.300 68.868 -0.518 0.000 1.034 143 T HN 1.051 nan 8.240 nan 0.000 0.446 144 D N 0.082 120.242 120.400 -0.400 0.000 2.538 144 D HA 0.230 4.871 4.640 0.002 0.000 0.241 144 D C 0.326 176.565 176.300 -0.101 0.000 1.297 144 D CA -0.366 53.526 54.000 -0.180 0.000 0.804 144 D CB 0.278 41.183 40.800 0.176 0.000 1.122 144 D HN 0.518 nan 8.370 nan 0.000 0.519 145 S N -1.240 114.283 115.700 -0.295 0.000 2.615 145 S HA 0.401 4.872 4.470 0.002 0.000 0.268 145 S C -1.239 173.328 174.600 -0.054 0.000 1.146 145 S CA -1.203 56.984 58.200 -0.022 0.000 0.818 145 S CB 1.254 64.441 63.200 -0.022 0.000 1.111 145 S HN -0.004 nan 8.310 nan 0.000 0.465 146 K N 0.906 121.331 120.400 0.041 0.000 2.378 146 K HA 0.442 4.763 4.320 0.002 0.000 0.288 146 K C -0.581 175.996 176.600 -0.037 0.000 1.057 146 K CA 0.082 56.376 56.287 0.012 0.000 0.971 146 K CB 0.294 32.810 32.500 0.027 0.000 0.975 146 K HN 0.628 nan 8.250 nan 0.000 0.475 147 E N 2.804 122.965 120.200 -0.065 0.000 2.294 147 E HA 0.128 4.479 4.350 0.002 0.000 0.272 147 E C -0.978 175.576 176.600 -0.077 0.000 0.896 147 E CA -0.349 56.006 56.400 -0.076 0.000 0.802 147 E CB 1.033 30.673 29.700 -0.100 0.000 1.267 147 E HN 0.393 nan 8.360 nan 0.000 0.406 148 D N 3.007 123.367 120.400 -0.067 0.000 2.366 148 D HA 0.099 4.740 4.640 0.002 0.000 0.205 148 D C -0.056 176.199 176.300 -0.074 0.000 1.022 148 D CA 0.258 54.218 54.000 -0.068 0.000 0.868 148 D CB 0.319 41.087 40.800 -0.053 0.000 0.953 148 D HN 0.313 nan 8.370 nan 0.000 0.514 149 R N 0.579 121.032 120.500 -0.078 0.000 2.441 149 R HA 0.325 4.666 4.340 0.002 0.000 0.284 149 R C 0.456 176.697 176.300 -0.098 0.000 1.070 149 R CA -0.343 55.706 56.100 -0.086 0.000 1.047 149 R CB 1.364 31.613 30.300 -0.085 0.000 1.016 149 R HN 0.022 nan 8.270 nan 0.000 0.477 150 M N 4.456 123.987 119.600 -0.115 0.000 2.194 150 M HA 0.173 4.654 4.480 0.002 0.000 0.347 150 M C -1.318 174.929 176.300 -0.088 0.000 1.439 150 M CA 0.255 55.487 55.300 -0.114 0.000 1.131 150 M CB 0.241 32.747 32.600 -0.156 0.000 1.733 150 M HN 0.441 nan 8.290 nan 0.000 0.467 151 L N 5.833 127.016 121.223 -0.067 0.000 2.342 151 L HA 0.620 4.960 4.340 0.002 0.000 0.271 151 L C -0.639 176.228 176.870 -0.005 0.000 1.008 151 L CA -1.067 53.743 54.840 -0.050 0.000 0.818 151 L CB 2.056 44.066 42.059 -0.082 0.000 1.296 151 L HN 0.584 nan 8.230 nan 0.000 0.427 152 I N 2.156 122.744 120.570 0.031 0.000 2.389 152 I HA 0.264 4.435 4.170 0.002 0.000 0.288 152 I C -0.219 175.935 176.117 0.062 0.000 0.999 152 I CA -0.543 60.807 61.300 0.084 0.000 1.129 152 I CB 1.644 39.717 38.000 0.122 0.000 1.288 152 I HN 0.623 nan 8.210 nan 0.000 0.444 153 Q N 4.910 124.742 119.800 0.054 0.000 2.322 153 Q HA 0.298 4.639 4.340 0.002 0.000 0.256 153 Q C -1.156 174.807 176.000 -0.063 0.000 0.960 153 Q CA -0.068 55.680 55.803 -0.092 0.000 0.934 153 Q CB 0.920 29.570 28.738 -0.146 0.000 1.200 153 Q HN 0.687 nan 8.270 nan 0.000 0.435 154 C N 5.796 125.036 119.300 -0.100 0.000 2.225 154 C HA 0.351 4.812 4.460 0.002 0.000 0.328 154 C C -0.612 174.284 174.990 -0.157 0.000 1.187 154 C CA -0.693 58.343 59.018 0.030 0.000 1.665 154 C CB -1.190 26.648 27.740 0.164 0.000 2.253 154 C HN 0.762 nan 8.230 nan 0.000 0.497 155 Y N 3.946 124.293 120.300 0.079 0.000 2.359 155 Y HA 0.410 4.960 4.550 0.001 0.000 0.334 155 Y C 0.682 176.545 175.900 -0.062 0.000 1.058 155 Y CA -0.009 58.059 58.100 -0.054 0.000 1.244 155 Y CB 0.575 39.033 38.460 -0.003 0.000 1.187 155 Y HN 0.445 nan 8.280 nan 0.000 0.510 156 M N 4.888 124.308 119.600 -0.300 0.000 2.364 156 M HA 0.402 4.883 4.480 0.002 0.000 0.334 156 M C -1.300 174.609 176.300 -0.652 0.000 1.107 156 M CA -1.036 54.044 55.300 -0.367 0.000 0.988 156 M CB 1.129 33.364 32.600 -0.608 0.000 1.673 156 M HN 0.589 nan 8.290 nan 0.000 0.441 157 Y N 1.164 121.398 120.300 -0.110 0.000 2.644 157 Y HA 0.681 5.232 4.550 0.001 0.000 0.338 157 Y C -0.785 175.064 175.900 -0.085 0.000 1.119 157 Y CA -1.072 56.992 58.100 -0.061 0.000 1.060 157 Y CB 1.627 40.142 38.460 0.092 0.000 1.294 157 Y HN 0.429 nan 8.280 nan 0.000 0.472 158 L N 1.387 122.694 121.223 0.139 0.000 2.334 158 L HA 0.916 5.257 4.340 0.002 0.000 0.273 158 L C -0.372 176.674 176.870 0.293 0.000 1.013 158 L CA -0.747 54.185 54.840 0.153 0.000 0.816 158 L CB 1.552 43.648 42.059 0.061 0.000 1.278 158 L HN 0.818 nan 8.230 nan 0.000 0.431 159 A N 0.944 123.795 122.820 0.051 0.000 2.569 159 A HA 0.723 5.044 4.320 0.002 0.000 0.290 159 A C -0.866 176.330 177.584 -0.646 0.000 1.136 159 A CA -0.488 51.308 52.037 -0.402 0.000 0.710 159 A CB 1.489 20.355 19.000 -0.224 0.000 1.303 159 A HN 0.538 nan 8.150 nan 0.000 0.413 160 S N -0.221 114.902 115.700 -0.961 0.000 2.549 160 S HA 0.425 4.896 4.470 0.002 0.000 0.279 160 S C 1.239 175.700 174.600 -0.233 0.000 1.321 160 S CA 0.163 58.057 58.200 -0.509 0.000 1.054 160 S CB 0.877 63.828 63.200 -0.415 0.000 0.899 160 S HN 1.727 nan 8.310 nan 0.000 0.497 161 A N 4.715 127.461 122.820 -0.123 0.000 2.119 161 A HA 0.253 4.574 4.320 0.002 0.000 0.216 161 A C 2.249 179.801 177.584 -0.053 0.000 1.152 161 A CA 1.234 53.222 52.037 -0.081 0.000 0.708 161 A CB -1.013 17.955 19.000 -0.053 0.000 0.805 161 A HN 1.160 nan 8.150 nan 0.000 0.460 162 A N -1.487 121.315 122.820 -0.030 0.000 1.978 162 A HA -0.093 4.228 4.320 0.002 0.000 0.220 162 A C 1.097 178.679 177.584 -0.004 0.000 1.170 162 A CA 1.601 53.636 52.037 -0.002 0.000 0.636 162 A CB -0.302 18.716 19.000 0.030 0.000 0.810 162 A HN 0.611 nan 8.150 nan 0.000 0.448 163 H N -2.457 116.530 119.070 -0.138 0.000 3.099 163 H HA 0.296 4.853 4.556 0.001 0.000 0.342 163 H C -2.722 172.497 175.328 -0.181 0.000 1.054 163 H CA -1.392 54.555 56.048 -0.168 0.000 1.328 163 H CB 1.823 31.465 29.762 -0.199 0.000 1.876 163 H HN -0.050 nan 8.280 nan 0.000 0.495 164 P HA -0.028 nan 4.420 nan 0.000 0.226 164 P C 0.504 177.834 177.300 0.050 0.000 1.153 164 P CA 0.786 63.869 63.100 -0.028 0.000 0.777 164 P CB 0.556 32.205 31.700 -0.086 0.000 0.794 165 E N -0.664 119.657 120.200 0.202 0.000 2.419 165 E HA 0.097 4.448 4.350 0.002 0.000 0.190 165 E C 0.354 176.780 176.600 -0.289 0.000 1.040 165 E CA -0.052 56.322 56.400 -0.043 0.000 0.900 165 E CB -0.263 29.348 29.700 -0.149 0.000 1.054 165 E HN 0.068 nan 8.360 nan 0.000 0.462 166 S N 2.004 117.567 115.700 -0.228 0.000 2.560 166 S HA -0.030 4.441 4.470 0.002 0.000 0.284 166 S C 0.487 174.957 174.600 -0.217 0.000 1.327 166 S CA -0.467 57.538 58.200 -0.326 0.000 1.055 166 S CB 0.242 63.229 63.200 -0.355 0.000 0.868 166 S HN 0.055 nan 8.310 nan 0.000 0.506 167 N N 3.281 121.838 118.700 -0.238 0.000 2.739 167 N HA 0.043 4.784 4.740 0.002 0.000 0.266 167 N C 1.381 176.875 175.510 -0.027 0.000 1.168 167 N CA -0.280 52.743 53.050 -0.045 0.000 1.055 167 N CB -0.083 38.420 38.487 0.026 0.000 1.393 167 N HN 0.811 nan 8.380 nan 0.000 0.514 168 H N 1.562 120.528 119.070 -0.173 0.000 2.456 168 H HA -0.141 4.416 4.556 0.001 0.000 0.296 168 H C 0.425 175.669 175.328 -0.140 0.000 1.079 168 H CA 1.092 57.036 56.048 -0.174 0.000 1.322 168 H CB -0.367 29.219 29.762 -0.294 0.000 1.388 168 H HN 0.489 nan 8.280 nan 0.000 0.538 169 Y N 2.655 122.675 120.300 -0.466 0.000 2.384 169 Y HA -0.189 4.362 4.550 0.002 0.000 0.289 169 Y C 2.980 179.071 175.900 0.319 0.000 1.152 169 Y CA 1.337 59.295 58.100 -0.237 0.000 1.258 169 Y CB -0.306 38.047 38.460 -0.180 0.000 0.979 169 Y HN 0.412 nan 8.280 nan 0.000 0.549 170 S N -0.918 115.114 115.700 0.553 0.000 2.555 170 S HA 0.013 4.484 4.470 0.002 0.000 0.230 170 S C 0.531 175.397 174.600 0.444 0.000 0.978 170 S CA 0.282 58.870 58.200 0.646 0.000 0.934 170 S CB -0.118 63.452 63.200 0.617 0.000 0.766 170 S HN 0.236 nan 8.310 nan 0.000 0.533 171 L N 1.786 123.268 121.223 0.433 0.000 2.470 171 L HA 0.572 4.913 4.340 0.002 0.000 0.256 171 L C -3.126 173.877 176.870 0.221 0.000 1.357 171 L CA -2.092 52.931 54.840 0.305 0.000 0.902 171 L CB 1.548 43.765 42.059 0.265 0.000 1.121 171 L HN -0.139 nan 8.230 nan 0.000 0.507 172 P HA 0.237 nan 4.420 nan 0.000 0.275 172 P C -0.298 176.876 177.300 -0.210 0.000 1.227 172 P CA -0.029 63.017 63.100 -0.090 0.000 0.781 172 P CB 0.811 32.489 31.700 -0.036 0.000 0.906 173 L N 2.998 123.963 121.223 -0.430 0.000 2.479 173 L HA 0.297 4.638 4.340 0.002 0.000 0.249 173 L C 1.408 178.185 176.870 -0.154 0.000 1.178 173 L CA -0.226 54.371 54.840 -0.407 0.000 0.811 173 L CB 0.398 42.043 42.059 -0.690 0.000 1.187 173 L HN 0.332 nan 8.230 nan 0.000 0.480 174 K N 0.838 121.275 120.400 0.060 0.000 2.514 174 K HA 0.231 4.552 4.320 0.002 0.000 0.207 174 K C -0.946 175.750 176.600 0.159 0.000 1.035 174 K CA -0.093 56.292 56.287 0.163 0.000 1.113 174 K CB 0.233 32.923 32.500 0.317 0.000 0.846 174 K HN 0.342 nan 8.250 nan 0.000 0.491 175 F N -1.816 118.114 119.950 -0.033 0.000 2.593 175 F HA 0.661 5.189 4.527 0.001 0.000 0.320 175 F C -0.430 175.217 175.800 -0.256 0.000 1.060 175 F CA -1.381 56.466 58.000 -0.254 0.000 0.940 175 F CB 1.783 40.605 39.000 -0.296 0.000 1.268 175 F HN -0.276 nan 8.300 nan 0.000 0.475 176 S N 2.967 118.546 115.700 -0.202 0.000 2.737 176 S HA 0.541 5.012 4.470 0.002 0.000 0.269 176 S C -3.186 171.299 174.600 -0.193 0.000 1.150 176 S CA -1.200 56.834 58.200 -0.276 0.000 1.077 176 S CB 1.153 64.070 63.200 -0.472 0.000 1.075 176 S HN 0.536 nan 8.310 nan 0.000 0.476 177 P HA 0.357 nan 4.420 nan 0.000 0.275 177 P C -0.886 176.236 177.300 -0.297 0.000 1.228 177 P CA -0.445 62.583 63.100 -0.121 0.000 0.786 177 P CB 0.966 32.699 31.700 0.056 0.000 0.927 178 V N 3.440 123.004 119.914 -0.582 0.000 2.495 178 V HA 0.476 4.597 4.120 0.002 0.000 0.298 178 V C -0.259 175.401 176.094 -0.723 0.000 1.031 178 V CA -0.278 61.733 62.300 -0.481 0.000 0.871 178 V CB 0.909 32.484 31.823 -0.412 0.000 0.988 178 V HN 0.395 nan 8.190 nan 0.000 0.432 179 F N 1.479 121.312 119.950 -0.195 0.000 2.563 179 F HA 0.465 4.993 4.527 0.001 0.000 0.316 179 F C 0.287 176.010 175.800 -0.127 0.000 1.076 179 F CA -0.719 57.192 58.000 -0.148 0.000 0.921 179 F CB 1.951 40.917 39.000 -0.056 0.000 1.209 179 F HN 0.487 nan 8.300 nan 0.000 0.462 180 E N 1.559 121.808 120.200 0.082 0.000 2.180 180 E HA 0.116 4.467 4.350 0.002 0.000 0.283 180 E C 0.719 177.329 176.600 0.017 0.000 1.061 180 E CA -0.333 56.067 56.400 0.001 0.000 0.861 180 E CB 1.117 30.799 29.700 -0.030 0.000 1.056 180 E HN 0.913 nan 8.360 nan 0.000 0.407 181 C N 5.125 124.410 119.300 -0.024 0.000 2.398 181 C HA -0.166 4.295 4.460 0.002 0.000 0.276 181 C C 2.045 176.978 174.990 -0.095 0.000 1.222 181 C CA 0.962 59.955 59.018 -0.042 0.000 1.746 181 C CB -0.904 26.799 27.740 -0.061 0.000 2.039 181 C HN 0.885 nan 8.230 nan 0.000 0.470 182 L N 0.503 121.620 121.223 -0.177 0.000 2.209 182 L HA 0.008 4.349 4.340 0.002 0.000 0.207 182 L C 2.742 179.516 176.870 -0.161 0.000 1.094 182 L CA 1.837 56.523 54.840 -0.257 0.000 0.790 182 L CB -0.685 41.122 42.059 -0.420 0.000 0.932 182 L HN 0.542 nan 8.230 nan 0.000 0.447 183 T N -4.434 110.063 114.554 -0.096 0.000 3.081 183 T HA 0.047 4.398 4.350 0.002 0.000 0.255 183 T C 1.005 175.711 174.700 0.010 0.000 1.113 183 T CA -0.045 62.031 62.100 -0.041 0.000 1.082 183 T CB -0.008 68.847 68.868 -0.021 0.000 0.939 183 T HN 0.212 nan 8.240 nan 0.000 0.506 184 K N 0.609 121.025 120.400 0.026 0.000 3.274 184 K HA -0.150 4.171 4.320 0.002 0.000 0.300 184 K C -0.425 176.311 176.600 0.227 0.000 1.230 184 K CA 0.638 56.976 56.287 0.084 0.000 0.884 184 K CB -1.381 31.135 32.500 0.027 0.000 1.242 184 K HN 0.506 nan 8.250 nan 0.000 0.467 185 K N 0.941 121.451 120.400 0.184 0.000 2.368 185 K HA 0.099 4.420 4.320 0.002 0.000 0.282 185 K C 0.192 176.944 176.600 0.253 0.000 1.035 185 K CA -0.390 56.022 56.287 0.209 0.000 0.973 185 K CB 0.287 32.841 32.500 0.091 0.000 0.957 185 K HN 0.053 nan 8.250 nan 0.000 0.474 186 F N 3.444 123.433 119.950 0.065 0.000 2.538 186 F HA -0.042 4.486 4.527 0.002 0.000 0.371 186 F C 0.771 176.400 175.800 -0.284 0.000 1.087 186 F CA 0.112 57.882 58.000 -0.383 0.000 1.250 186 F CB 0.555 39.201 39.000 -0.590 0.000 1.110 186 F HN 0.235 nan 8.300 nan 0.000 0.570 187 V N 5.573 124.787 119.914 -1.167 0.000 2.743 187 V HA 0.220 4.341 4.120 0.002 0.000 0.237 187 V C 0.130 175.582 176.094 -1.071 0.000 1.113 187 V CA 1.057 62.880 62.300 -0.796 0.000 1.141 187 V CB -0.030 31.486 31.823 -0.512 0.000 0.873 187 V HN 0.869 nan 8.190 nan 0.000 0.486 188 R N -0.681 118.910 120.500 -1.515 0.000 2.728 188 R HA 0.528 4.869 4.340 0.002 0.000 0.274 188 R C -1.424 174.501 176.300 -0.626 0.000 1.032 188 R CA -0.763 54.794 56.100 -0.904 0.000 0.866 188 R CB 1.323 31.379 30.300 -0.407 0.000 1.263 188 R HN 0.080 nan 8.270 nan 0.000 0.475 189 M N 2.225 121.753 119.600 -0.120 0.000 2.114 189 M HA 0.390 4.870 4.480 0.002 0.000 0.332 189 M C -1.565 174.597 176.300 -0.230 0.000 1.014 189 M CA -0.183 55.059 55.300 -0.096 0.000 0.956 189 M CB 1.409 34.018 32.600 0.014 0.000 1.551 189 M HN 0.582 nan 8.290 nan 0.000 0.427 190 D N 3.599 123.811 120.400 -0.314 0.000 2.225 190 D HA 0.293 4.934 4.640 0.002 0.000 0.249 190 D C -1.315 174.699 176.300 -0.477 0.000 1.052 190 D CA 0.411 54.243 54.000 -0.280 0.000 0.909 190 D CB 0.785 41.420 40.800 -0.275 0.000 1.186 190 D HN 0.493 nan 8.370 nan 0.000 0.431 191 Y N 0.480 120.757 120.300 -0.039 0.000 2.409 191 Y HA 0.409 4.960 4.550 0.001 0.000 0.339 191 Y C -0.160 175.704 175.900 -0.059 0.000 1.033 191 Y CA -1.032 57.072 58.100 0.006 0.000 1.094 191 Y CB 1.213 39.691 38.460 0.030 0.000 1.210 191 Y HN 0.064 nan 8.280 nan 0.000 0.456 192 L N 5.672 126.953 121.223 0.097 0.000 2.317 192 L HA 0.522 4.863 4.340 0.002 0.000 0.281 192 L C -2.351 174.599 176.870 0.133 0.000 1.024 192 L CA -2.448 52.401 54.840 0.016 0.000 0.810 192 L CB 0.991 43.098 42.059 0.080 0.000 1.240 192 L HN 0.400 nan 8.230 nan 0.000 0.427 193 P HA 0.171 nan 4.420 nan 0.000 0.276 193 P C 0.238 177.680 177.300 0.236 0.000 1.235 193 P CA -0.249 62.957 63.100 0.176 0.000 0.772 193 P CB 1.214 33.018 31.700 0.174 0.000 0.871 194 G N 2.017 110.919 108.800 0.170 0.000 3.324 194 G HA2 0.346 4.307 3.960 0.002 0.000 0.251 194 G HA3 0.346 4.307 3.960 0.002 0.000 0.251 194 G C 0.602 175.558 174.900 0.093 0.000 1.072 194 G CA -0.042 45.144 45.100 0.143 0.000 0.787 194 G HN 0.670 nan 8.290 nan 0.000 0.537 195 G N -0.695 108.166 108.800 0.101 0.000 2.857 195 G HA2 0.486 4.447 3.960 0.002 0.000 0.217 195 G HA3 0.486 4.447 3.960 0.002 0.000 0.217 195 G C 1.034 175.986 174.900 0.086 0.000 1.357 195 G CA 0.353 45.489 45.100 0.060 0.000 1.033 195 G HN 0.290 nan 8.290 nan 0.000 0.571 196 A N -1.125 121.729 122.820 0.057 0.000 2.169 196 A HA 0.300 4.621 4.320 0.002 0.000 0.212 196 A C 0.970 178.662 177.584 0.180 0.000 1.153 196 A CA 1.707 53.768 52.037 0.040 0.000 0.756 196 A CB -0.424 18.564 19.000 -0.020 0.000 0.813 196 A HN 0.690 nan 8.150 nan 0.000 0.471 197 D N -1.814 118.702 120.400 0.193 0.000 2.898 197 D HA 0.145 4.786 4.640 0.002 0.000 0.266 197 D C 0.527 176.943 176.300 0.193 0.000 1.173 197 D CA 0.115 54.256 54.000 0.235 0.000 1.078 197 D CB -0.235 40.648 40.800 0.140 0.000 1.326 197 D HN 0.008 nan 8.370 nan 0.000 0.622 198 E N -0.136 120.133 120.200 0.114 0.000 2.465 198 E HA 0.029 4.379 4.350 0.002 0.000 0.191 198 E C 0.028 176.658 176.600 0.050 0.000 1.053 198 E CA -0.109 56.330 56.400 0.066 0.000 0.869 198 E CB -0.715 28.988 29.700 0.005 0.000 0.977 198 E HN 0.470 nan 8.360 nan 0.000 0.483 199 T N -0.270 114.318 114.554 0.056 0.000 2.907 199 T HA 0.424 4.775 4.350 0.002 0.000 0.298 199 T C 0.458 175.183 174.700 0.041 0.000 1.017 199 T CA -0.322 61.798 62.100 0.033 0.000 1.118 199 T CB 1.508 70.388 68.868 0.021 0.000 0.948 199 T HN 0.167 nan 8.240 nan 0.000 0.531 200 V N 0.416 120.344 119.914 0.024 0.000 3.074 200 V HA 0.987 5.108 4.120 0.002 0.000 0.314 200 V C -0.025 176.057 176.094 -0.020 0.000 1.117 200 V CA -0.525 61.798 62.300 0.038 0.000 1.014 200 V CB 1.563 33.432 31.823 0.077 0.000 1.057 200 V HN 1.357 nan 8.190 nan 0.000 0.438 201 T N -1.233 113.301 114.554 -0.034 0.000 2.831 201 T HA 0.636 4.987 4.350 0.002 0.000 0.287 201 T C -0.280 174.282 174.700 -0.231 0.000 1.070 201 T CA -0.725 61.314 62.100 -0.102 0.000 1.010 201 T CB 1.665 70.507 68.868 -0.043 0.000 1.264 201 T HN 0.884 nan 8.240 nan 0.000 0.532 202 E N 0.735 120.787 120.200 -0.245 0.000 2.409 202 E HA 0.296 4.647 4.350 0.002 0.000 0.257 202 E C -0.200 176.382 176.600 -0.029 0.000 1.150 202 E CA -0.246 55.993 56.400 -0.269 0.000 0.942 202 E CB 0.289 29.890 29.700 -0.163 0.000 0.979 202 E HN 0.563 nan 8.360 nan 0.000 0.447 203 T N 2.842 117.456 114.554 0.099 0.000 2.817 203 T HA 0.031 4.382 4.350 0.002 0.000 0.295 203 T C -0.104 174.677 174.700 0.134 0.000 0.958 203 T CA 0.125 62.355 62.100 0.217 0.000 1.157 203 T CB 0.278 69.267 68.868 0.203 0.000 0.898 203 T HN 0.287 nan 8.240 nan 0.000 0.536 204 Q N 1.115 121.007 119.800 0.154 0.000 2.204 204 Q HA 0.657 4.998 4.340 0.002 0.000 0.254 204 Q C 0.120 176.208 176.000 0.148 0.000 0.981 204 Q CA -1.032 54.828 55.803 0.095 0.000 0.897 204 Q CB 1.344 30.097 28.738 0.025 0.000 1.273 204 Q HN 0.806 nan 8.270 nan 0.000 0.464 205 A N 1.167 124.050 122.820 0.106 0.000 2.520 205 A HA -0.042 4.279 4.320 0.002 0.000 0.235 205 A C -0.956 176.731 177.584 0.172 0.000 1.065 205 A CA 0.055 52.185 52.037 0.155 0.000 0.764 205 A CB 0.147 19.209 19.000 0.105 0.000 1.002 205 A HN 0.688 nan 8.150 nan 0.000 0.502 206 W N 2.946 124.306 121.300 0.100 0.000 2.338 206 W HA 0.210 4.870 4.660 0.001 0.000 0.307 206 W C -0.194 176.258 176.519 -0.112 0.000 1.167 206 W CA -0.233 57.124 57.345 0.019 0.000 1.208 206 W CB 1.352 30.881 29.460 0.115 0.000 1.228 206 W HN 1.021 nan 8.180 nan 0.000 0.499 207 D N 2.251 122.351 120.400 -0.500 0.000 2.162 207 D HA -0.107 4.534 4.640 0.002 0.000 0.205 207 D C -0.018 176.011 176.300 -0.452 0.000 0.964 207 D CA 1.069 54.861 54.000 -0.347 0.000 0.847 207 D CB 0.222 40.824 40.800 -0.330 0.000 0.988 207 D HN 0.580 nan 8.370 nan 0.000 0.480 208 E N -1.629 118.130 120.200 -0.736 0.000 2.413 208 E HA 0.505 4.855 4.350 0.002 0.000 0.277 208 E C -1.436 174.625 176.600 -0.899 0.000 0.958 208 E CA -1.007 54.996 56.400 -0.661 0.000 0.779 208 E CB 1.078 30.605 29.700 -0.289 0.000 1.278 208 E HN -0.066 nan 8.360 nan 0.000 0.456 209 F N 0.772 120.723 119.950 0.002 0.000 2.627 209 F HA 0.314 4.842 4.527 0.001 0.000 0.329 209 F C -2.062 173.433 175.800 -0.509 0.000 1.378 209 F CA -1.974 55.837 58.000 -0.314 0.000 1.134 209 F CB 1.295 40.080 39.000 -0.359 0.000 1.229 209 F HN 0.219 nan 8.300 nan 0.000 0.537 210 P HA 0.114 nan 4.420 nan 0.000 0.247 210 P C -0.366 176.909 177.300 -0.043 0.000 1.756 210 P CA 0.093 63.142 63.100 -0.085 0.000 1.117 210 P CB -0.284 31.414 31.700 -0.004 0.000 1.869 211 F N 1.158 121.225 119.950 0.195 0.000 2.450 211 F HA 0.177 4.705 4.527 0.001 0.000 0.339 211 F C 1.169 177.063 175.800 0.156 0.000 1.146 211 F CA -0.532 57.572 58.000 0.172 0.000 1.267 211 F CB 0.854 39.929 39.000 0.125 0.000 1.178 211 F HN -0.010 nan 8.300 nan 0.000 0.585 212 V N 2.818 122.960 119.914 0.379 0.000 2.326 212 V HA 0.235 4.356 4.120 0.002 0.000 0.281 212 V C -0.309 175.852 176.094 0.111 0.000 1.015 212 V CA -0.796 61.654 62.300 0.251 0.000 0.823 212 V CB 0.985 33.022 31.823 0.358 0.000 1.009 212 V HN 0.588 nan 8.190 nan 0.000 0.436 213 E N 3.275 123.507 120.200 0.054 0.000 2.216 213 E HA 0.274 4.625 4.350 0.002 0.000 0.279 213 E C -0.083 176.473 176.600 -0.073 0.000 0.997 213 E CA -0.300 56.058 56.400 -0.070 0.000 0.817 213 E CB 1.976 31.614 29.700 -0.104 0.000 1.096 213 E HN 0.808 nan 8.360 nan 0.000 0.393 214 Y N -0.219 120.025 120.300 -0.092 0.000 2.524 214 Y HA 0.176 4.727 4.550 0.002 0.000 0.270 214 Y C 1.155 177.011 175.900 -0.073 0.000 1.094 214 Y CA -0.216 57.822 58.100 -0.102 0.000 1.276 214 Y CB -0.010 38.370 38.460 -0.135 0.000 1.130 214 Y HN 0.488 nan 8.280 nan 0.000 0.536 215 H N 4.001 122.745 119.070 -0.544 0.000 2.815 215 H HA 0.075 4.632 4.556 0.001 0.000 0.350 215 H C -1.818 173.413 175.328 -0.162 0.000 1.080 215 H CA -1.561 54.293 56.048 -0.323 0.000 1.433 215 H CB 1.653 31.073 29.762 -0.570 0.000 1.432 215 H HN 0.059 nan 8.280 nan 0.000 0.592 216 P HA -0.139 nan 4.420 nan 0.000 0.217 216 P C 0.893 178.215 177.300 0.037 0.000 1.148 216 P CA 1.146 64.172 63.100 -0.122 0.000 0.828 216 P CB 0.363 31.963 31.700 -0.166 0.000 0.783 217 D N -1.219 119.328 120.400 0.245 0.000 2.218 217 D HA -0.073 4.568 4.640 0.002 0.000 0.204 217 D C 1.722 178.038 176.300 0.027 0.000 0.976 217 D CA 1.091 55.186 54.000 0.159 0.000 0.853 217 D CB -0.205 40.717 40.800 0.203 0.000 0.939 217 D HN 0.257 nan 8.370 nan 0.000 0.481 218 L N -0.064 121.132 121.223 -0.046 0.000 2.717 218 L HA 0.087 4.428 4.340 0.002 0.000 0.239 218 L C 1.310 178.154 176.870 -0.042 0.000 1.086 218 L CA 0.022 54.805 54.840 -0.094 0.000 0.897 218 L CB 0.015 41.928 42.059 -0.244 0.000 1.214 218 L HN -0.075 nan 8.230 nan 0.000 0.508 219 N N 0.681 119.361 118.700 -0.033 0.000 2.467 219 N HA -0.023 4.718 4.740 0.002 0.000 0.184 219 N C 1.442 176.960 175.510 0.013 0.000 1.106 219 N CA 0.880 53.924 53.050 -0.011 0.000 0.892 219 N CB -0.183 38.296 38.487 -0.013 0.000 0.969 219 N HN 0.183 nan 8.380 nan 0.000 0.454 220 G N -0.627 108.182 108.800 0.015 0.000 2.180 220 G HA2 -0.362 3.599 3.960 0.002 0.000 0.263 220 G HA3 -0.362 3.599 3.960 0.002 0.000 0.263 220 G C -0.241 174.672 174.900 0.021 0.000 0.989 220 G CA 0.584 45.698 45.100 0.023 0.000 0.692 220 G HN 0.598 nan 8.290 nan 0.000 0.526 221 E N 0.928 121.137 120.200 0.015 0.000 2.289 221 E HA 0.551 4.902 4.350 0.002 0.000 0.278 221 E C 0.654 177.261 176.600 0.011 0.000 1.032 221 E CA -0.022 56.387 56.400 0.014 0.000 0.854 221 E CB 0.482 30.187 29.700 0.010 0.000 1.046 221 E HN 0.129 nan 8.360 nan 0.000 0.409 222 T N 4.920 119.481 114.554 0.013 0.000 2.870 222 T HA 0.176 4.527 4.350 0.002 0.000 0.300 222 T C 0.246 174.951 174.700 0.007 0.000 0.989 222 T CA -0.417 61.690 62.100 0.011 0.000 1.139 222 T CB 0.145 69.020 68.868 0.012 0.000 0.920 222 T HN 0.268 nan 8.240 nan 0.000 0.537 223 I N 4.064 124.637 120.570 0.005 0.000 2.441 223 I HA 0.161 4.332 4.170 0.002 0.000 0.287 223 I C 0.370 176.489 176.117 0.003 0.000 1.049 223 I CA -0.566 60.735 61.300 0.002 0.000 1.381 223 I CB 0.759 38.759 38.000 -0.001 0.000 1.409 223 I HN 0.303 nan 8.210 nan 0.000 0.523 224 V N 9.017 128.933 119.914 0.002 0.000 2.406 224 V HA 0.273 4.394 4.120 0.002 0.000 0.272 224 V C -1.440 174.655 176.094 0.001 0.000 1.043 224 V CA -1.150 61.151 62.300 0.003 0.000 0.915 224 V CB 0.904 32.730 31.823 0.004 0.000 0.988 224 V HN 0.703 nan 8.190 nan 0.000 0.466 225 P HA 0.409 nan 4.420 nan 0.000 0.273 225 P C -0.969 176.332 177.300 0.000 0.000 1.250 225 P CA -0.419 62.682 63.100 0.001 0.000 0.793 225 P CB 1.429 33.130 31.700 0.002 0.000 1.011 226 L N -0.261 120.962 121.223 -0.000 0.000 2.472 226 L HA 0.369 4.710 4.340 0.002 0.000 0.260 226 L C -0.230 176.640 176.870 -0.001 0.000 0.963 226 L CA -1.068 53.771 54.840 -0.001 0.000 0.829 226 L CB 2.664 44.721 42.059 -0.003 0.000 1.348 226 L HN 0.315 nan 8.230 nan 0.000 0.408 227 K N 2.642 123.041 120.400 -0.000 0.000 2.118 227 K HA 0.461 4.782 4.320 0.002 0.000 0.264 227 K C -2.299 174.300 176.600 -0.001 0.000 1.000 227 K CA -1.064 55.222 56.287 -0.000 0.000 0.929 227 K CB 0.482 32.983 32.500 0.001 0.000 1.021 227 K HN 0.272 nan 8.250 nan 0.000 0.463 228 P HA 0.131 nan 4.420 nan 0.000 0.271 228 P C -1.290 176.010 177.300 -0.001 0.000 1.218 228 P CA -0.296 62.803 63.100 -0.001 0.000 0.780 228 P CB 0.467 32.167 31.700 0.000 0.000 0.901 229 L N 3.166 124.388 121.223 -0.002 0.000 2.441 229 L HA 0.550 4.891 4.340 0.002 0.000 0.270 229 L C -1.264 175.605 176.870 -0.001 0.000 0.973 229 L CA -0.391 54.449 54.840 -0.001 0.000 0.842 229 L CB 0.803 42.860 42.059 -0.002 0.000 1.239 229 L HN 0.259 nan 8.230 nan 0.000 0.406 230 I N 4.777 125.347 120.570 0.001 0.000 2.646 230 I HA 0.500 4.670 4.170 0.002 0.000 0.299 230 I C -0.809 175.312 176.117 0.006 0.000 1.036 230 I CA -1.025 60.276 61.300 0.002 0.000 1.074 230 I CB 2.354 40.356 38.000 0.003 0.000 1.258 230 I HN 0.210 nan 8.210 nan 0.000 0.430 231 V N 5.205 125.123 119.914 0.006 0.000 2.417 231 V HA 0.421 4.542 4.120 0.002 0.000 0.291 231 V C -0.425 175.680 176.094 0.019 0.000 1.024 231 V CA -0.464 61.845 62.300 0.015 0.000 0.861 231 V CB 1.577 33.410 31.823 0.016 0.000 0.985 231 V HN 0.719 nan 8.190 nan 0.000 0.436 232 Q N 3.181 122.996 119.800 0.026 0.000 2.413 232 Q HA 0.578 4.919 4.340 0.002 0.000 0.276 232 Q C -1.176 174.848 176.000 0.039 0.000 1.099 232 Q CA -0.702 55.118 55.803 0.028 0.000 0.814 232 Q CB 3.009 31.760 28.738 0.021 0.000 1.379 232 Q HN 0.637 nan 8.270 nan 0.000 0.436 233 Q N 1.591 121.415 119.800 0.041 0.000 2.798 233 Q HA 0.221 4.562 4.340 0.002 0.000 0.250 233 Q C -2.018 174.000 176.000 0.031 0.000 1.006 233 Q CA -1.588 54.243 55.803 0.048 0.000 0.759 233 Q CB 1.338 30.117 28.738 0.068 0.000 1.201 233 Q HN 0.407 nan 8.270 nan 0.000 0.486 234 P HA -0.152 nan 4.420 nan 0.000 0.222 234 P C 0.169 177.475 177.300 0.010 0.000 1.147 234 P CA 1.173 64.282 63.100 0.015 0.000 0.790 234 P CB 0.375 32.084 31.700 0.014 0.000 0.780 235 E N -0.610 119.598 120.200 0.013 0.000 2.451 235 E HA 0.365 4.716 4.350 0.002 0.000 0.194 235 E C 0.781 177.380 176.600 -0.003 0.000 1.027 235 E CA -0.069 56.333 56.400 0.004 0.000 0.914 235 E CB -0.008 29.695 29.700 0.006 0.000 1.054 235 E HN 0.126 nan 8.360 nan 0.000 0.461 236 G N 2.796 111.595 108.800 -0.000 0.000 2.796 236 G HA2 -0.192 3.768 3.960 0.002 0.000 0.571 236 G HA3 -0.192 3.768 3.960 0.002 0.000 0.571 236 G C -2.759 172.137 174.900 -0.006 0.000 1.370 236 G CA -0.980 44.108 45.100 -0.020 0.000 0.856 236 G HN 0.029 nan 8.290 nan 0.000 0.538 237 P HA 0.440 nan 4.420 nan 0.000 0.276 237 P C 0.480 177.795 177.300 0.026 0.000 1.252 237 P CA -0.145 62.959 63.100 0.006 0.000 0.802 237 P CB 1.182 32.758 31.700 -0.208 0.000 1.035 238 S N -0.173 115.670 115.700 0.237 0.000 2.631 238 S HA 0.175 4.646 4.470 0.002 0.000 0.217 238 S C 0.468 175.299 174.600 0.385 0.000 0.958 238 S CA -0.165 58.191 58.200 0.261 0.000 0.920 238 S CB -1.095 62.287 63.200 0.302 0.000 0.776 238 S HN 0.560 nan 8.310 nan 0.000 0.517 239 F N 0.456 120.548 119.950 0.238 0.000 2.523 239 F HA 0.680 5.208 4.527 0.002 0.000 0.329 239 F C -0.488 175.305 175.800 -0.011 0.000 1.061 239 F CA -1.376 56.682 58.000 0.097 0.000 0.967 239 F CB 0.936 39.860 39.000 -0.126 0.000 1.218 239 F HN -0.148 nan 8.300 nan 0.000 0.480 240 N N 1.434 120.135 118.700 0.001 0.000 2.319 240 N HA 0.550 5.291 4.740 0.002 0.000 0.305 240 N C -2.114 173.391 175.510 -0.007 0.000 1.103 240 N CA -0.494 52.498 53.050 -0.098 0.000 0.815 240 N CB 2.441 40.877 38.487 -0.086 0.000 1.288 240 N HN 0.607 nan 8.380 nan 0.000 0.493 241 V N 2.464 122.363 119.914 -0.025 0.000 2.378 241 V HA 0.230 4.351 4.120 0.002 0.000 0.288 241 V C -0.722 175.341 176.094 -0.052 0.000 1.016 241 V CA -0.671 61.625 62.300 -0.006 0.000 0.840 241 V CB 1.216 33.075 31.823 0.060 0.000 0.994 241 V HN 0.665 nan 8.190 nan 0.000 0.431 242 D N 4.041 124.398 120.400 -0.071 0.000 2.464 242 D HA 0.578 5.219 4.640 0.002 0.000 0.243 242 D C 0.733 177.024 176.300 -0.016 0.000 1.104 242 D CA 1.021 54.993 54.000 -0.047 0.000 0.883 242 D CB 1.056 41.825 40.800 -0.053 0.000 1.050 242 D HN 0.785 nan 8.370 nan 0.000 0.524 243 G N 4.100 112.892 108.800 -0.013 0.000 2.609 243 G HA2 -0.334 3.627 3.960 0.002 0.000 0.288 243 G HA3 -0.334 3.627 3.960 0.002 0.000 0.288 243 G C 0.562 175.390 174.900 -0.119 0.000 1.211 243 G CA 0.308 45.426 45.100 0.029 0.000 0.963 243 G HN 0.602 nan 8.290 nan 0.000 0.541 244 H N 1.110 120.261 119.070 0.135 0.000 2.592 244 H HA 0.474 5.031 4.556 0.002 0.000 0.279 244 H C 0.555 175.952 175.328 0.115 0.000 1.089 244 H CA 0.600 56.757 56.048 0.181 0.000 1.150 244 H CB 0.807 30.728 29.762 0.265 0.000 1.575 244 H HN 0.448 nan 8.280 nan 0.000 0.547 245 K N 1.595 121.977 120.400 -0.030 0.000 2.240 245 K HA 0.252 4.573 4.320 0.002 0.000 0.271 245 K C -1.054 175.338 176.600 -0.347 0.000 1.018 245 K CA -0.438 55.597 56.287 -0.420 0.000 0.874 245 K CB 0.281 32.392 32.500 -0.649 0.000 1.098 245 K HN -0.059 nan 8.250 nan 0.000 0.458 246 I N 2.602 122.863 120.570 -0.517 0.000 2.437 246 I HA 0.378 4.549 4.170 0.002 0.000 0.298 246 I C -0.335 175.395 176.117 -0.644 0.000 0.984 246 I CA -0.660 60.296 61.300 -0.574 0.000 1.214 246 I CB 1.431 38.871 38.000 -0.934 0.000 1.365 246 I HN 0.608 nan 8.210 nan 0.000 0.469 247 S N 5.011 120.477 115.700 -0.390 0.000 2.594 247 S HA 0.572 5.043 4.470 0.002 0.000 0.296 247 S C -1.596 172.954 174.600 -0.082 0.000 1.124 247 S CA -0.581 57.473 58.200 -0.242 0.000 1.011 247 S CB 1.585 64.698 63.200 -0.144 0.000 1.016 247 S HN 0.581 nan 8.310 nan 0.000 0.485 248 W N 3.873 125.032 121.300 -0.236 0.000 3.423 248 W HA 0.333 4.994 4.660 0.002 0.000 0.330 248 W C -0.682 175.916 176.519 0.132 0.000 1.102 248 W CA -0.310 56.960 57.345 -0.125 0.000 1.261 248 W CB 0.651 29.856 29.460 -0.425 0.000 1.283 248 W HN 0.621 nan 8.180 nan 0.000 0.447 249 Q N 4.101 123.599 119.800 -0.502 0.000 2.457 249 Q HA -0.202 4.139 4.340 0.002 0.000 0.283 249 Q C 1.055 176.972 176.000 -0.140 0.000 1.234 249 Q CA 2.404 57.868 55.803 -0.565 0.000 0.877 249 Q CB -1.580 26.351 28.738 -1.345 0.000 1.250 249 Q HN 1.687 nan 8.270 nan 0.000 0.481 250 G N -2.691 106.070 108.800 -0.065 0.000 2.213 250 G HA2 -0.289 3.672 3.960 0.002 0.000 0.226 250 G HA3 -0.289 3.672 3.960 0.002 0.000 0.226 250 G C -0.174 174.767 174.900 0.068 0.000 0.992 250 G CA 0.002 45.039 45.100 -0.105 0.000 0.632 250 G HN 0.212 nan 8.290 nan 0.000 0.511 251 W N 1.010 122.475 121.300 0.276 0.000 2.359 251 W HA 0.732 5.393 4.660 0.002 0.000 0.344 251 W C 0.508 177.028 176.519 0.002 0.000 1.170 251 W CA -0.428 57.114 57.345 0.327 0.000 1.296 251 W CB 0.919 30.599 29.460 0.365 0.000 1.197 251 W HN 0.037 nan 8.180 nan 0.000 0.618 252 E N 2.182 122.566 120.200 0.306 0.000 2.311 252 E HA 0.405 4.756 4.350 0.002 0.000 0.281 252 E C -1.344 175.314 176.600 0.097 0.000 0.905 252 E CA -0.735 55.633 56.400 -0.053 0.000 0.778 252 E CB 1.876 31.567 29.700 -0.016 0.000 1.240 252 E HN 0.361 nan 8.360 nan 0.000 0.410 253 F N -0.524 119.365 119.950 -0.101 0.000 2.807 253 F HA 0.586 5.114 4.527 0.002 0.000 0.316 253 F C -1.655 174.024 175.800 -0.201 0.000 1.162 253 F CA -1.374 56.603 58.000 -0.039 0.000 0.910 253 F CB 0.828 39.857 39.000 0.049 0.000 1.314 253 F HN 0.155 nan 8.300 nan 0.000 0.454 254 F N 1.520 121.718 119.950 0.413 0.000 2.420 254 F HA 0.663 5.190 4.527 0.002 0.000 0.342 254 F C -0.210 175.837 175.800 0.411 0.000 1.113 254 F CA -1.169 57.017 58.000 0.310 0.000 1.059 254 F CB 1.957 41.088 39.000 0.218 0.000 1.128 254 F HN 0.302 nan 8.300 nan 0.000 0.475 255 V N 5.652 125.883 119.914 0.529 0.000 2.328 255 V HA 0.364 4.485 4.120 0.002 0.000 0.278 255 V C -0.237 176.124 176.094 0.445 0.000 1.021 255 V CA -0.534 62.025 62.300 0.431 0.000 0.838 255 V CB 0.935 32.925 31.823 0.277 0.000 0.999 255 V HN 0.423 nan 8.190 nan 0.000 0.447 256 I N 7.113 127.940 120.570 0.428 0.000 2.389 256 I HA 0.448 4.619 4.170 0.002 0.000 0.288 256 I C -2.542 173.773 176.117 0.331 0.000 0.999 256 I CA -2.780 58.713 61.300 0.321 0.000 1.129 256 I CB 1.884 40.040 38.000 0.260 0.000 1.288 256 I HN 0.335 nan 8.210 nan 0.000 0.444 257 P HA 0.191 nan 4.420 nan 0.000 0.271 257 P C -0.260 177.168 177.300 0.215 0.000 1.216 257 P CA 0.152 63.420 63.100 0.281 0.000 0.776 257 P CB 0.620 32.466 31.700 0.242 0.000 0.881 258 T N -1.364 113.317 114.554 0.212 0.000 2.909 258 T HA 0.214 4.565 4.350 0.002 0.000 0.299 258 T C 0.593 175.393 174.700 0.166 0.000 1.073 258 T CA -0.666 61.542 62.100 0.179 0.000 0.999 258 T CB 1.307 70.291 68.868 0.194 0.000 1.098 258 T HN 0.054 nan 8.240 nan 0.000 0.477 259 V N 1.898 121.903 119.914 0.151 0.000 2.490 259 V HA -0.052 4.069 4.120 0.002 0.000 0.250 259 V C 2.625 178.808 176.094 0.148 0.000 1.061 259 V CA 2.420 64.803 62.300 0.139 0.000 1.064 259 V CB -0.584 31.306 31.823 0.113 0.000 0.670 259 V HN 0.956 nan 8.190 nan 0.000 0.461 260 R N -0.608 119.978 120.500 0.144 0.000 2.128 260 R HA 0.031 4.372 4.340 0.002 0.000 0.211 260 R C 1.915 178.248 176.300 0.055 0.000 1.067 260 R CA 1.348 57.491 56.100 0.070 0.000 1.010 260 R CB 0.068 30.338 30.300 -0.050 0.000 0.922 260 R HN 0.593 nan 8.270 nan 0.000 0.457 261 E N -1.515 118.729 120.200 0.074 0.000 2.489 261 E HA 0.237 4.588 4.350 0.002 0.000 0.204 261 E C 0.751 177.340 176.600 -0.019 0.000 1.006 261 E CA 0.317 56.697 56.400 -0.034 0.000 0.936 261 E CB 1.341 31.010 29.700 -0.051 0.000 1.002 261 E HN 0.508 nan 8.360 nan 0.000 0.488 262 G N 1.642 110.518 108.800 0.127 0.000 4.365 262 G HA2 -0.313 3.648 3.960 0.002 0.000 0.214 262 G HA3 -0.313 3.648 3.960 0.002 0.000 0.214 262 G C 0.048 175.089 174.900 0.235 0.000 1.450 262 G CA 0.353 45.568 45.100 0.192 0.000 0.937 262 G HN 0.325 nan 8.290 nan 0.000 0.625 263 F N -0.739 119.302 119.950 0.152 0.000 2.662 263 F HA 0.922 5.450 4.527 0.001 0.000 0.312 263 F C -0.273 175.572 175.800 0.076 0.000 1.113 263 F CA -0.954 57.124 58.000 0.131 0.000 0.951 263 F CB 1.262 40.347 39.000 0.142 0.000 1.344 263 F HN 1.112 nan 8.300 nan 0.000 0.462 264 A N 1.919 124.901 122.820 0.270 0.000 2.401 264 A HA 0.873 5.194 4.320 0.002 0.000 0.310 264 A C -1.383 176.251 177.584 0.084 0.000 1.075 264 A CA -0.894 51.161 52.037 0.029 0.000 0.746 264 A CB 1.320 20.214 19.000 -0.178 0.000 1.277 264 A HN 0.782 nan 8.150 nan 0.000 0.425 265 I N 1.321 121.827 120.570 -0.107 0.000 2.433 265 I HA 0.430 4.601 4.170 0.002 0.000 0.292 265 I C -1.356 174.613 176.117 -0.247 0.000 1.001 265 I CA -0.381 60.925 61.300 0.009 0.000 1.119 265 I CB 1.557 39.575 38.000 0.031 0.000 1.289 265 I HN 0.682 nan 8.210 nan 0.000 0.438 266 Y N 2.430 122.729 120.300 -0.001 0.000 2.524 266 Y HA 0.248 4.799 4.550 0.002 0.000 0.344 266 Y C 0.406 176.372 175.900 0.110 0.000 1.012 266 Y CA -0.708 57.259 58.100 -0.221 0.000 1.068 266 Y CB 1.372 39.341 38.460 -0.818 0.000 1.249 266 Y HN 0.686 nan 8.280 nan 0.000 0.468 267 D N 0.988 121.498 120.400 0.184 0.000 2.723 267 D HA -0.206 4.435 4.640 0.002 0.000 0.236 267 D C -1.004 175.662 176.300 0.609 0.000 1.138 267 D CA 0.454 54.755 54.000 0.501 0.000 0.676 267 D CB -0.907 40.369 40.800 0.793 0.000 1.069 267 D HN 0.481 nan 8.370 nan 0.000 0.430 268 I N 1.216 122.032 120.570 0.410 0.000 2.581 268 I HA 0.123 4.294 4.170 0.002 0.000 0.285 268 I C 0.782 177.126 176.117 0.377 0.000 1.129 268 I CA 0.367 61.946 61.300 0.466 0.000 1.397 268 I CB 0.360 38.546 38.000 0.310 0.000 1.399 268 I HN 0.159 nan 8.210 nan 0.000 0.537 269 H N 5.707 125.045 119.070 0.446 0.000 2.622 269 H HA 0.549 5.105 4.556 0.002 0.000 0.363 269 H C -1.247 174.299 175.328 0.364 0.000 1.151 269 H CA -0.530 55.718 56.048 0.334 0.000 1.184 269 H CB 2.193 32.103 29.762 0.246 0.000 1.643 269 H HN 0.469 nan 8.280 nan 0.000 0.531 270 F N 2.770 122.751 119.950 0.052 0.000 2.547 270 F HA 0.265 4.793 4.527 0.002 0.000 0.316 270 F C -0.374 175.426 175.800 0.001 0.000 1.121 270 F CA -1.012 56.802 58.000 -0.310 0.000 0.911 270 F CB 0.953 39.403 39.000 -0.917 0.000 1.179 270 F HN 0.426 nan 8.300 nan 0.000 0.443 271 K N 4.211 124.208 120.400 -0.672 0.000 3.035 271 K HA -0.221 4.100 4.320 0.002 0.000 0.262 271 K C 0.724 177.275 176.600 -0.082 0.000 1.024 271 K CA 1.041 57.070 56.287 -0.430 0.000 0.748 271 K CB -2.031 30.205 32.500 -0.439 0.000 1.247 271 K HN 1.424 nan 8.250 nan 0.000 0.482 272 G N -0.277 108.534 108.800 0.018 0.000 2.205 272 G HA2 -0.358 3.603 3.960 0.002 0.000 0.261 272 G HA3 -0.358 3.603 3.960 0.002 0.000 0.261 272 G C 0.083 175.122 174.900 0.233 0.000 0.980 272 G CA 0.712 45.872 45.100 0.101 0.000 0.632 272 G HN 0.425 nan 8.290 nan 0.000 0.533 273 R N 0.324 120.976 120.500 0.254 0.000 2.668 273 R HA 0.669 5.010 4.340 0.002 0.000 0.279 273 R C 0.009 176.423 176.300 0.190 0.000 0.976 273 R CA -0.129 56.130 56.100 0.265 0.000 0.978 273 R CB 1.484 31.922 30.300 0.231 0.000 1.133 273 R HN 0.223 nan 8.270 nan 0.000 0.484 274 S N 0.298 115.981 115.700 -0.029 0.000 2.565 274 S HA 0.219 4.690 4.470 0.002 0.000 0.276 274 S C 0.624 175.156 174.600 -0.113 0.000 1.326 274 S CA -0.551 57.370 58.200 -0.466 0.000 1.045 274 S CB 0.845 63.801 63.200 -0.408 0.000 0.918 274 S HN 0.428 nan 8.310 nan 0.000 0.505 275 V N 4.174 123.961 119.914 -0.211 0.000 3.134 275 V HA 0.387 4.508 4.120 0.002 0.000 0.222 275 V C -0.303 175.656 176.094 -0.224 0.000 1.247 275 V CA 0.111 62.226 62.300 -0.307 0.000 1.281 275 V CB 0.469 32.077 31.823 -0.359 0.000 1.169 275 V HN 0.641 nan 8.190 nan 0.000 0.512 276 V N -0.790 119.068 119.914 -0.093 0.000 2.760 276 V HA 0.355 4.476 4.120 0.002 0.000 0.309 276 V C 0.149 176.303 176.094 0.100 0.000 1.077 276 V CA -0.489 61.800 62.300 -0.019 0.000 0.910 276 V CB 2.111 33.893 31.823 -0.068 0.000 1.008 276 V HN 0.450 nan 8.190 nan 0.000 0.424 277 Y N 4.616 124.952 120.300 0.060 0.000 2.243 277 Y HA 0.276 4.827 4.550 0.002 0.000 0.293 277 Y C 1.142 177.089 175.900 0.078 0.000 1.124 277 Y CA 1.303 59.495 58.100 0.153 0.000 1.159 277 Y CB 0.315 38.882 38.460 0.178 0.000 1.008 277 Y HN 0.520 nan 8.280 nan 0.000 0.527 278 R N 0.735 121.181 120.500 -0.090 0.000 2.535 278 R HA 0.426 4.767 4.340 0.002 0.000 0.274 278 R C -2.632 173.522 176.300 -0.243 0.000 1.090 278 R CA -0.839 55.057 56.100 -0.340 0.000 0.930 278 R CB 1.373 31.509 30.300 -0.274 0.000 1.223 278 R HN 0.177 nan 8.270 nan 0.000 0.441 279 L N 2.974 124.024 121.223 -0.288 0.000 2.410 279 L HA 0.730 5.070 4.340 0.002 0.000 0.270 279 L C -1.597 175.168 176.870 -0.176 0.000 0.983 279 L CA -0.001 54.729 54.840 -0.183 0.000 0.822 279 L CB 2.186 44.163 42.059 -0.136 0.000 1.285 279 L HN 0.786 nan 8.230 nan 0.000 0.409 280 S N 3.721 119.342 115.700 -0.132 0.000 2.543 280 S HA 0.544 5.015 4.470 0.002 0.000 0.274 280 S C -1.296 173.233 174.600 -0.120 0.000 1.149 280 S CA -0.896 57.208 58.200 -0.161 0.000 0.866 280 S CB 1.023 64.100 63.200 -0.206 0.000 1.111 280 S HN 0.854 nan 8.310 nan 0.000 0.457 281 L N 2.476 123.548 121.223 -0.252 0.000 2.410 281 L HA 0.607 4.948 4.340 0.002 0.000 0.273 281 L C 1.113 177.705 176.870 -0.463 0.000 1.144 281 L CA 0.982 55.451 54.840 -0.619 0.000 0.863 281 L CB 1.235 42.866 42.059 -0.714 0.000 1.140 281 L HN 1.016 nan 8.230 nan 0.000 0.463 282 S N 2.709 118.139 115.700 -0.450 0.000 2.545 282 S HA 0.277 4.748 4.470 0.002 0.000 0.232 282 S C 0.318 174.825 174.600 -0.157 0.000 1.070 282 S CA 0.384 58.484 58.200 -0.167 0.000 0.923 282 S CB 0.070 63.228 63.200 -0.070 0.000 0.806 282 S HN 0.787 nan 8.310 nan 0.000 0.506 283 E N 0.001 119.963 120.200 -0.396 0.000 2.416 283 E HA 0.533 4.883 4.350 0.002 0.000 0.280 283 E C -1.588 174.777 176.600 -0.391 0.000 1.055 283 E CA -0.456 55.743 56.400 -0.335 0.000 0.825 283 E CB 1.500 31.026 29.700 -0.290 0.000 1.312 283 E HN 0.306 nan 8.360 nan 0.000 0.452 284 M N 2.427 121.891 119.600 -0.227 0.000 2.206 284 M HA 0.424 4.905 4.480 0.002 0.000 0.272 284 M C -1.633 174.590 176.300 -0.127 0.000 1.012 284 M CA -0.350 54.856 55.300 -0.157 0.000 0.986 284 M CB 1.970 34.383 32.600 -0.312 0.000 1.740 284 M HN 0.511 nan 8.290 nan 0.000 0.472 285 T N 3.362 117.842 114.554 -0.124 0.000 2.824 285 T HA 0.653 5.004 4.350 0.002 0.000 0.280 285 T C -0.889 173.645 174.700 -0.276 0.000 0.995 285 T CA -0.405 61.401 62.100 -0.492 0.000 1.009 285 T CB 0.870 69.171 68.868 -0.946 0.000 0.955 285 T HN 0.512 nan 8.240 nan 0.000 0.452 286 V N 8.540 128.321 119.914 -0.222 0.000 2.294 286 V HA 0.338 4.459 4.120 0.002 0.000 0.258 286 V C -2.188 173.846 176.094 -0.099 0.000 1.080 286 V CA -1.569 60.636 62.300 -0.159 0.000 1.128 286 V CB 0.429 32.233 31.823 -0.031 0.000 1.323 286 V HN 0.724 nan 8.190 nan 0.000 0.498 287 P HA 0.217 nan 4.420 nan 0.000 0.276 287 P C -0.949 176.305 177.300 -0.077 0.000 1.230 287 P CA -0.021 63.061 63.100 -0.031 0.000 0.776 287 P CB 0.878 32.534 31.700 -0.073 0.000 0.888 288 Y N 0.700 121.021 120.300 0.036 0.000 2.335 288 Y HA 0.456 5.007 4.550 0.002 0.000 0.323 288 Y C 1.868 177.800 175.900 0.054 0.000 1.224 288 Y CA 0.447 58.579 58.100 0.054 0.000 1.241 288 Y CB 1.128 39.588 38.460 -0.000 0.000 1.235 288 Y HN 0.481 nan 8.280 nan 0.000 0.492 289 G N 0.494 109.393 108.800 0.164 0.000 3.453 289 G HA2 -0.040 3.921 3.960 0.002 0.000 0.263 289 G HA3 -0.040 3.921 3.960 0.002 0.000 0.263 289 G C -0.392 174.545 174.900 0.062 0.000 1.060 289 G CA -0.159 45.015 45.100 0.124 0.000 0.793 289 G HN 0.536 nan 8.290 nan 0.000 0.532 290 D N 1.668 122.088 120.400 0.033 0.000 2.339 290 D HA 0.135 4.776 4.640 0.002 0.000 0.256 290 D C -1.028 175.117 176.300 -0.259 0.000 1.214 290 D CA -1.784 52.056 54.000 -0.268 0.000 0.877 290 D CB 2.286 43.032 40.800 -0.090 0.000 1.111 290 D HN 0.078 nan 8.370 nan 0.000 0.478 291 P HA -0.039 nan 4.420 nan 0.000 0.233 291 P C 0.066 177.244 177.300 -0.202 0.000 1.167 291 P CA 0.391 63.294 63.100 -0.327 0.000 0.770 291 P CB 0.519 31.948 31.700 -0.450 0.000 0.837 292 R N 0.291 120.679 120.500 -0.187 0.000 2.500 292 R HA 0.576 4.917 4.340 0.002 0.000 0.275 292 R C 0.411 176.717 176.300 0.010 0.000 1.051 292 R CA -0.684 55.371 56.100 -0.074 0.000 1.088 292 R CB 0.554 30.839 30.300 -0.025 0.000 1.063 292 R HN -0.043 nan 8.270 nan 0.000 0.511 293 A N 2.916 125.713 122.820 -0.040 0.000 2.371 293 A HA 0.263 4.584 4.320 0.002 0.000 0.257 293 A C -1.634 175.632 177.584 -0.530 0.000 1.089 293 A CA -1.304 50.702 52.037 -0.051 0.000 0.794 293 A CB 0.107 19.118 19.000 0.017 0.000 1.029 293 A HN 0.615 nan 8.150 nan 0.000 0.488 294 P HA 0.038 nan 4.420 nan 0.000 0.255 294 P C 0.955 178.036 177.300 -0.364 0.000 1.248 294 P CA 0.514 63.364 63.100 -0.417 0.000 0.807 294 P CB -0.063 31.404 31.700 -0.388 0.000 1.150 295 F N 1.694 121.591 119.950 -0.088 0.000 2.147 295 F HA -0.263 4.265 4.527 0.001 0.000 0.301 295 F C 2.881 178.591 175.800 -0.151 0.000 1.084 295 F CA 1.235 59.152 58.000 -0.138 0.000 1.268 295 F CB -1.505 37.427 39.000 -0.113 0.000 1.009 295 F HN 0.153 nan 8.300 nan 0.000 0.486 296 H N 0.833 119.955 119.070 0.087 0.000 2.489 296 H HA -0.076 4.481 4.556 0.002 0.000 0.295 296 H C 1.704 177.079 175.328 0.079 0.000 1.082 296 H CA 1.311 57.393 56.048 0.058 0.000 1.295 296 H CB -0.709 29.050 29.762 -0.004 0.000 1.380 296 H HN 0.316 nan 8.280 nan 0.000 0.548 297 R N 0.975 121.158 120.500 -0.528 0.000 2.310 297 R HA 0.093 4.434 4.340 0.002 0.000 0.202 297 R C 0.169 176.480 176.300 0.017 0.000 0.933 297 R CA -0.082 55.872 56.100 -0.242 0.000 1.054 297 R CB 0.270 30.380 30.300 -0.317 0.000 0.985 297 R HN 0.254 nan 8.270 nan 0.000 0.489 298 K N 1.865 122.301 120.400 0.060 0.000 2.167 298 K HA -0.004 4.317 4.320 0.002 0.000 0.275 298 K C -0.140 176.665 176.600 0.341 0.000 1.103 298 K CA 0.349 56.751 56.287 0.192 0.000 0.963 298 K CB 0.400 32.780 32.500 -0.200 0.000 1.243 298 K HN 0.011 nan 8.250 nan 0.000 0.407 299 Q N 2.575 122.564 119.800 0.314 0.000 3.412 299 Q HA 0.263 4.604 4.340 0.002 0.000 0.219 299 Q C -1.279 174.837 176.000 0.194 0.000 0.913 299 Q CA -0.378 55.556 55.803 0.218 0.000 0.722 299 Q CB 1.160 29.991 28.738 0.156 0.000 1.385 299 Q HN 0.658 nan 8.270 nan 0.000 0.461 300 A N 1.999 124.919 122.820 0.167 0.000 2.425 300 A HA 0.442 4.763 4.320 0.002 0.000 0.242 300 A C -0.841 176.717 177.584 -0.044 0.000 1.077 300 A CA 0.250 52.348 52.037 0.102 0.000 0.781 300 A CB 0.140 19.138 19.000 -0.005 0.000 1.020 300 A HN 0.607 nan 8.150 nan 0.000 0.494 301 F N 1.144 121.117 119.950 0.038 0.000 2.359 301 F HA 0.237 4.765 4.527 0.002 0.000 0.370 301 F C 0.676 176.478 175.800 0.005 0.000 1.077 301 F CA -0.714 57.303 58.000 0.027 0.000 1.136 301 F CB 1.315 40.328 39.000 0.020 0.000 1.387 301 F HN 0.654 nan 8.300 nan 0.000 0.468 302 D N 1.461 121.910 120.400 0.081 0.000 2.178 302 D HA -0.117 4.524 4.640 0.002 0.000 0.201 302 D C 2.153 178.529 176.300 0.126 0.000 0.980 302 D CA 1.468 55.538 54.000 0.118 0.000 0.842 302 D CB 0.298 41.204 40.800 0.177 0.000 0.948 302 D HN 0.352 nan 8.370 nan 0.000 0.472 303 L N 0.399 121.625 121.223 0.005 0.000 2.068 303 L HA 0.069 4.410 4.340 0.002 0.000 0.204 303 L C 2.619 179.461 176.870 -0.046 0.000 1.076 303 L CA 1.507 56.315 54.840 -0.053 0.000 0.753 303 L CB -1.042 40.877 42.059 -0.233 0.000 0.910 303 L HN 0.023 nan 8.230 nan 0.000 0.439 304 G N -1.007 107.779 108.800 -0.024 0.000 2.408 304 G HA2 -0.223 3.738 3.960 0.002 0.000 0.217 304 G HA3 -0.223 3.738 3.960 0.002 0.000 0.217 304 G C 1.178 176.101 174.900 0.038 0.000 1.150 304 G CA 0.827 45.897 45.100 -0.051 0.000 0.776 304 G HN 0.320 nan 8.290 nan 0.000 0.542 305 D N -0.966 119.493 120.400 0.098 0.000 2.249 305 D HA 0.049 4.690 4.640 0.002 0.000 0.205 305 D C 2.061 178.421 176.300 0.100 0.000 0.962 305 D CA 0.758 54.817 54.000 0.099 0.000 0.860 305 D CB 0.236 41.107 40.800 0.118 0.000 0.955 305 D HN 0.402 nan 8.370 nan 0.000 0.505 306 C N -1.522 117.841 119.300 0.105 0.000 3.123 306 C HA 0.630 5.091 4.460 0.002 0.000 0.536 306 C C 0.955 176.024 174.990 0.132 0.000 1.281 306 C CA -0.029 59.055 59.018 0.111 0.000 2.595 306 C CB 0.321 28.114 27.740 0.089 0.000 3.423 306 C HN 0.370 nan 8.230 nan 0.000 0.496 307 G N 0.198 109.091 108.800 0.155 0.000 3.225 307 G HA2 -0.117 3.843 3.960 0.002 0.000 0.686 307 G HA3 -0.117 3.843 3.960 0.002 0.000 0.686 307 G C -0.304 174.757 174.900 0.268 0.000 1.105 307 G CA -0.413 44.792 45.100 0.175 0.000 0.831 307 G HN 0.261 nan 8.290 nan 0.000 0.578 308 F N 1.615 121.571 119.950 0.009 0.000 2.293 308 F HA 0.068 4.596 4.527 0.002 0.000 0.300 308 F C 2.651 178.484 175.800 0.056 0.000 1.086 308 F CA 1.543 59.558 58.000 0.025 0.000 1.375 308 F CB 0.322 39.309 39.000 -0.021 0.000 1.045 308 F HN 0.657 nan 8.300 nan 0.000 0.516 309 G N -0.711 108.223 108.800 0.223 0.000 2.396 309 G HA2 -0.128 3.833 3.960 0.002 0.000 0.214 309 G HA3 -0.128 3.833 3.960 0.002 0.000 0.214 309 G C 1.812 176.781 174.900 0.114 0.000 1.166 309 G CA 0.563 45.761 45.100 0.163 0.000 0.793 309 G HN 0.367 nan 8.290 nan 0.000 0.533 310 A N -0.264 122.624 122.820 0.113 0.000 2.024 310 A HA 0.016 4.337 4.320 0.002 0.000 0.220 310 A C 2.165 179.785 177.584 0.060 0.000 1.164 310 A CA 2.227 54.316 52.037 0.087 0.000 0.643 310 A CB -0.408 18.651 19.000 0.099 0.000 0.806 310 A HN 0.280 nan 8.150 nan 0.000 0.451 311 T N -0.675 113.904 114.554 0.042 0.000 3.132 311 T HA 0.371 4.722 4.350 0.002 0.000 0.274 311 T C 0.731 175.408 174.700 -0.039 0.000 1.011 311 T CA 0.409 62.506 62.100 -0.005 0.000 0.899 311 T CB -0.196 68.659 68.868 -0.022 0.000 1.089 311 T HN 0.483 nan 8.240 nan 0.000 0.543 312 G N 1.206 110.005 108.800 -0.002 0.000 2.467 312 G HA2 0.333 4.294 3.960 0.002 0.000 0.257 312 G HA3 0.333 4.294 3.960 0.002 0.000 0.257 312 G C -0.229 174.677 174.900 0.010 0.000 1.227 312 G CA -0.459 44.643 45.100 0.002 0.000 0.835 312 G HN 0.452 nan 8.290 nan 0.000 0.556 313 N N -0.113 118.591 118.700 0.007 0.000 2.467 313 N HA 0.217 4.958 4.740 0.002 0.000 0.262 313 N C -0.037 175.486 175.510 0.022 0.000 1.234 313 N CA -0.291 52.764 53.050 0.008 0.000 0.952 313 N CB 0.706 39.195 38.487 0.004 0.000 1.158 313 N HN 0.339 nan 8.380 nan 0.000 0.463 314 S N 1.504 117.207 115.700 0.004 0.000 2.448 314 S HA 0.150 4.621 4.470 0.002 0.000 0.279 314 S C 1.327 175.915 174.600 -0.021 0.000 1.195 314 S CA -0.516 57.675 58.200 -0.015 0.000 1.051 314 S CB 0.357 63.535 63.200 -0.037 0.000 0.948 314 S HN 0.389 nan 8.310 nan 0.000 0.493 315 L N 1.999 123.223 121.223 0.001 0.000 2.509 315 L HA 0.102 4.443 4.340 0.002 0.000 0.222 315 L C 2.296 179.166 176.870 0.000 0.000 1.123 315 L CA 0.309 55.186 54.840 0.062 0.000 0.856 315 L CB -0.415 41.768 42.059 0.207 0.000 0.985 315 L HN 0.761 nan 8.230 nan 0.000 0.456 316 A N 0.187 122.837 122.820 -0.284 0.000 2.119 316 A HA -0.003 4.318 4.320 0.002 0.000 0.216 316 A C 2.162 179.643 177.584 -0.171 0.000 1.152 316 A CA 0.442 52.205 52.037 -0.456 0.000 0.708 316 A CB -0.207 18.255 19.000 -0.897 0.000 0.805 316 A HN 0.269 nan 8.150 nan 0.000 0.460 317 L N -1.205 119.949 121.223 -0.114 0.000 1.934 317 L HA -0.112 4.229 4.340 0.002 0.000 0.227 317 L C 2.127 178.979 176.870 -0.029 0.000 1.084 317 L CA 2.070 56.874 54.840 -0.060 0.000 0.790 317 L CB -0.731 41.304 42.059 -0.040 0.000 0.896 317 L HN 0.609 nan 8.230 nan 0.000 0.437 318 G N -2.993 105.800 108.800 -0.012 0.000 1.732 318 G HA2 -0.176 3.785 3.960 0.002 0.000 0.054 318 G HA3 -0.176 3.785 3.960 0.002 0.000 0.054 318 G C -0.896 174.005 174.900 0.001 0.000 0.951 318 G CA -0.117 44.982 45.100 -0.002 0.000 1.146 318 G HN 0.249 nan 8.290 nan 0.000 0.353 319 C N 2.392 121.694 119.300 0.004 0.000 2.192 319 C HA 0.502 4.963 4.460 0.002 0.000 0.337 319 C C 1.290 176.281 174.990 0.002 0.000 1.103 319 C CA 0.046 59.076 59.018 0.020 0.000 1.581 319 C CB -0.449 27.304 27.740 0.022 0.000 2.070 319 C HN 0.581 nan 8.230 nan 0.000 0.485 320 D N 0.646 121.054 120.400 0.012 0.000 2.265 320 D HA -0.067 4.574 4.640 0.002 0.000 0.208 320 D C 0.426 176.699 176.300 -0.044 0.000 0.977 320 D CA 1.074 55.072 54.000 -0.002 0.000 0.871 320 D CB 0.043 40.858 40.800 0.026 0.000 0.925 320 D HN 0.552 nan 8.370 nan 0.000 0.485 321 c N 0.790 119.334 118.600 -0.092 0.000 2.369 321 c HA 0.556 5.127 4.570 0.002 0.000 0.322 321 c C -0.301 173.580 174.090 -0.349 0.000 1.258 321 c CA -1.277 54.865 56.329 -0.312 0.000 1.487 321 c CB 0.557 42.831 42.510 -0.393 0.000 2.165 321 c HN 0.148 nan 8.230 nan 0.000 0.483 322 L N 4.152 125.139 121.223 -0.394 0.000 2.275 322 L HA 0.853 5.194 4.340 0.002 0.000 0.288 322 L C 0.604 177.347 176.870 -0.212 0.000 1.046 322 L CA 1.866 56.581 54.840 -0.209 0.000 0.805 322 L CB 0.546 42.538 42.059 -0.112 0.000 1.193 322 L HN 1.111 nan 8.230 nan 0.000 0.426 323 G N 3.041 111.774 108.800 -0.111 0.000 2.301 323 G HA2 -0.049 3.912 3.960 0.002 0.000 0.194 323 G HA3 -0.049 3.912 3.960 0.002 0.000 0.194 323 G C -1.414 173.476 174.900 -0.018 0.000 1.266 323 G CA -0.459 44.619 45.100 -0.037 0.000 1.210 323 G HN 0.503 nan 8.290 nan 0.000 0.524 324 V N 2.061 121.997 119.914 0.037 0.000 2.350 324 V HA 0.593 4.714 4.120 0.002 0.000 0.276 324 V C -0.054 176.091 176.094 0.084 0.000 1.028 324 V CA -0.566 61.764 62.300 0.052 0.000 0.860 324 V CB 1.027 32.886 31.823 0.060 0.000 0.990 324 V HN 0.586 nan 8.190 nan 0.000 0.453 325 I N 5.313 125.881 120.570 -0.003 0.000 2.530 325 I HA 0.612 4.783 4.170 0.002 0.000 0.297 325 I C 0.028 176.042 176.117 -0.172 0.000 1.011 325 I CA -1.008 60.196 61.300 -0.160 0.000 1.107 325 I CB 1.968 39.683 38.000 -0.476 0.000 1.285 325 I HN 0.468 nan 8.210 nan 0.000 0.436 326 K N 4.841 125.164 120.400 -0.130 0.000 2.267 326 K HA 0.633 4.954 4.320 0.002 0.000 0.246 326 K C -1.437 174.978 176.600 -0.307 0.000 0.954 326 K CA -0.717 55.523 56.287 -0.078 0.000 0.824 326 K CB 2.481 35.100 32.500 0.199 0.000 1.167 326 K HN 0.385 nan 8.250 nan 0.000 0.431 327 Y N 0.221 120.565 120.300 0.074 0.000 2.536 327 Y HA 0.504 5.054 4.550 0.002 0.000 0.347 327 Y C 0.188 176.120 175.900 0.053 0.000 1.000 327 Y CA -0.961 57.169 58.100 0.051 0.000 1.051 327 Y CB 2.265 40.749 38.460 0.041 0.000 1.259 327 Y HN 0.295 nan 8.280 nan 0.000 0.468 328 M N 1.263 121.009 119.600 0.243 0.000 2.690 328 M HA 0.421 4.902 4.480 0.002 0.000 0.302 328 M C -1.614 174.801 176.300 0.191 0.000 1.234 328 M CA -0.926 54.491 55.300 0.196 0.000 0.853 328 M CB 2.076 34.798 32.600 0.204 0.000 1.748 328 M HN 0.533 nan 8.290 nan 0.000 0.469 329 D N 0.021 120.523 120.400 0.170 0.000 2.272 329 D HA 0.506 5.147 4.640 0.002 0.000 0.247 329 D C -1.297 175.088 176.300 0.142 0.000 0.990 329 D CA -0.318 53.762 54.000 0.133 0.000 0.931 329 D CB 2.226 43.087 40.800 0.101 0.000 1.195 329 D HN 0.519 nan 8.370 nan 0.000 0.477 330 C N 0.517 119.887 119.300 0.117 0.000 2.630 330 C HA 0.725 5.186 4.460 0.002 0.000 0.346 330 C C -0.559 174.476 174.990 0.075 0.000 1.245 330 C CA -0.369 58.715 59.018 0.111 0.000 1.804 330 C CB 0.983 28.796 27.740 0.121 0.000 2.279 330 C HN 0.567 nan 8.230 nan 0.000 0.498 331 R N 0.818 121.353 120.500 0.059 0.000 2.771 331 R HA 0.678 5.019 4.340 0.002 0.000 0.274 331 R C -1.251 175.065 176.300 0.025 0.000 0.987 331 R CA -0.605 55.514 56.100 0.031 0.000 0.908 331 R CB 2.022 32.329 30.300 0.012 0.000 1.213 331 R HN 0.884 nan 8.270 nan 0.000 0.468 332 R N -0.401 120.108 120.500 0.014 0.000 2.774 332 R HA 0.544 4.885 4.340 0.002 0.000 0.272 332 R C -0.825 175.469 176.300 -0.009 0.000 1.000 332 R CA -0.962 55.146 56.100 0.014 0.000 0.906 332 R CB 1.040 31.365 30.300 0.042 0.000 1.227 332 R HN 0.313 nan 8.270 nan 0.000 0.468 333 V N 0.617 120.522 119.914 -0.016 0.000 2.881 333 V HA 0.306 4.427 4.120 0.002 0.000 0.303 333 V C -0.015 176.088 176.094 0.015 0.000 1.070 333 V CA -0.979 61.301 62.300 -0.032 0.000 1.074 333 V CB 0.644 32.453 31.823 -0.023 0.000 1.012 333 V HN 0.958 nan 8.190 nan 0.000 0.482 334 N N 1.211 119.911 118.700 0.000 0.000 2.491 334 N HA 0.276 5.017 4.740 0.002 0.000 0.279 334 N C 1.033 176.576 175.510 0.055 0.000 1.236 334 N CA -0.147 52.920 53.050 0.028 0.000 0.982 334 N CB 0.156 38.652 38.487 0.015 0.000 1.194 334 N HN 0.767 nan 8.380 nan 0.000 0.582 335 T N -3.661 110.905 114.554 0.020 0.000 2.962 335 T HA -0.137 4.213 4.350 0.002 0.000 0.270 335 T C 1.231 176.006 174.700 0.126 0.000 1.088 335 T CA 1.318 63.377 62.100 -0.067 0.000 1.127 335 T CB -0.522 68.175 68.868 -0.285 0.000 0.883 335 T HN 0.556 nan 8.240 nan 0.000 0.493 336 N N 1.239 120.006 118.700 0.111 0.000 2.512 336 N HA 0.134 4.874 4.740 0.002 0.000 0.183 336 N C 1.482 177.035 175.510 0.073 0.000 1.073 336 N CA 1.018 54.147 53.050 0.131 0.000 0.911 336 N CB -0.506 38.012 38.487 0.052 0.000 0.964 336 N HN 0.664 nan 8.380 nan 0.000 0.447 337 G N -0.649 108.091 108.800 -0.100 0.000 2.176 337 G HA2 -0.226 3.735 3.960 0.002 0.000 0.253 337 G HA3 -0.226 3.735 3.960 0.002 0.000 0.253 337 G C -0.551 174.108 174.900 -0.400 0.000 0.979 337 G CA 0.194 44.865 45.100 -0.714 0.000 0.641 337 G HN 0.390 nan 8.290 nan 0.000 0.530 338 D N 0.347 120.632 120.400 -0.191 0.000 2.344 338 D HA 0.441 5.082 4.640 0.002 0.000 0.244 338 D C 0.459 176.690 176.300 -0.115 0.000 1.134 338 D CA 0.336 54.255 54.000 -0.135 0.000 0.930 338 D CB 1.393 42.150 40.800 -0.072 0.000 1.175 338 D HN 0.101 nan 8.370 nan 0.000 0.437 339 S N 0.495 116.138 115.700 -0.094 0.000 2.422 339 S HA 0.226 4.697 4.470 0.002 0.000 0.283 339 S C -0.425 174.152 174.600 -0.038 0.000 1.163 339 S CA -0.753 57.406 58.200 -0.068 0.000 1.054 339 S CB -0.063 63.099 63.200 -0.063 0.000 0.967 339 S HN 0.176 nan 8.310 nan 0.000 0.499 340 V N 7.319 127.219 119.914 -0.024 0.000 2.385 340 V HA 0.319 4.440 4.120 0.002 0.000 0.269 340 V C 0.257 176.353 176.094 0.004 0.000 1.043 340 V CA -0.805 61.491 62.300 -0.006 0.000 0.906 340 V CB 0.885 32.709 31.823 0.003 0.000 0.995 340 V HN 0.796 nan 8.190 nan 0.000 0.467 341 L N 7.143 128.370 121.223 0.006 0.000 2.380 341 L HA 0.438 4.779 4.340 0.002 0.000 0.273 341 L C -0.145 176.738 176.870 0.021 0.000 1.138 341 L CA 0.624 55.473 54.840 0.016 0.000 0.832 341 L CB 0.563 42.630 42.059 0.013 0.000 1.124 341 L HN 0.542 nan 8.230 nan 0.000 0.454 342 I N 7.004 127.594 120.570 0.033 0.000 2.502 342 I HA 0.322 4.493 4.170 0.002 0.000 0.276 342 I C -2.227 173.914 176.117 0.039 0.000 1.057 342 I CA -1.827 59.494 61.300 0.036 0.000 1.163 342 I CB 0.997 39.026 38.000 0.048 0.000 1.288 342 I HN 0.470 nan 8.210 nan 0.000 0.479 343 P HA 0.127 nan 4.420 nan 0.000 0.271 343 P C -0.431 176.870 177.300 0.001 0.000 1.216 343 P CA 0.076 63.180 63.100 0.007 0.000 0.771 343 P CB 0.342 32.029 31.700 -0.022 0.000 0.864 344 N N -0.500 118.213 118.700 0.022 0.000 2.758 344 N HA -0.166 4.575 4.740 0.002 0.000 0.248 344 N C 0.618 176.191 175.510 0.105 0.000 1.076 344 N CA 0.979 54.045 53.050 0.026 0.000 0.696 344 N CB -1.882 36.459 38.487 -0.242 0.000 0.979 344 N HN 0.585 nan 8.380 nan 0.000 0.550 345 T N -4.543 110.090 114.554 0.132 0.000 3.055 345 T HA 0.155 4.506 4.350 0.002 0.000 0.265 345 T C 0.629 175.444 174.700 0.193 0.000 1.111 345 T CA 0.498 62.684 62.100 0.144 0.000 1.118 345 T CB 0.506 69.461 68.868 0.145 0.000 0.909 345 T HN 0.080 nan 8.240 nan 0.000 0.501 346 V N 2.268 122.307 119.914 0.208 0.000 2.487 346 V HA 0.562 4.683 4.120 0.002 0.000 0.298 346 V C 0.277 176.447 176.094 0.127 0.000 1.028 346 V CA -1.523 60.866 62.300 0.148 0.000 0.860 346 V CB 1.121 33.006 31.823 0.103 0.000 0.991 346 V HN 0.732 nan 8.190 nan 0.000 0.427 347 c N 5.267 123.875 118.600 0.013 0.000 2.493 347 c HA 0.956 5.527 4.570 0.002 0.000 0.326 347 c C -0.842 173.095 174.090 -0.254 0.000 1.200 347 c CA -0.880 55.357 56.329 -0.154 0.000 1.739 347 c CB 0.650 43.081 42.510 -0.132 0.000 2.300 347 c HN 0.750 nan 8.230 nan 0.000 0.500 348 L N 4.102 125.126 121.223 -0.333 0.000 2.406 348 L HA 0.771 5.112 4.340 0.002 0.000 0.272 348 L C -0.173 176.393 176.870 -0.507 0.000 0.980 348 L CA 0.103 54.617 54.840 -0.543 0.000 0.831 348 L CB 1.625 43.483 42.059 -0.335 0.000 1.253 348 L HN 1.125 nan 8.230 nan 0.000 0.406 349 H N -0.182 118.288 119.070 -1.000 0.000 2.950 349 H HA 0.591 5.148 4.556 0.002 0.000 0.307 349 H C -1.592 173.388 175.328 -0.579 0.000 1.403 349 H CA -1.067 54.653 56.048 -0.546 0.000 1.145 349 H CB 1.187 30.783 29.762 -0.276 0.000 1.844 349 H HN 0.409 nan 8.280 nan 0.000 0.515 350 E N 0.447 120.592 120.200 -0.091 0.000 2.248 350 E HA 0.301 4.652 4.350 0.002 0.000 0.272 350 E C -0.772 175.821 176.600 -0.013 0.000 1.008 350 E CA -0.924 55.414 56.400 -0.104 0.000 0.856 350 E CB 2.004 31.830 29.700 0.210 0.000 1.120 350 E HN 0.634 nan 8.360 nan 0.000 0.397 351 Q N 0.672 120.430 119.800 -0.070 0.000 2.626 351 Q HA 0.417 4.758 4.340 0.002 0.000 0.300 351 Q C -1.601 174.420 176.000 0.034 0.000 0.988 351 Q CA -0.996 54.818 55.803 0.018 0.000 0.761 351 Q CB 1.484 30.213 28.738 -0.015 0.000 1.494 351 Q HN 0.342 nan 8.270 nan 0.000 0.439 352 D N -0.693 119.730 120.400 0.039 0.000 2.225 352 D HA 0.440 5.081 4.640 0.002 0.000 0.248 352 D C 0.028 176.337 176.300 0.015 0.000 1.096 352 D CA -0.229 53.797 54.000 0.044 0.000 0.863 352 D CB 1.239 42.062 40.800 0.039 0.000 1.156 352 D HN 0.712 nan 8.370 nan 0.000 0.450 353 G N 2.423 111.236 108.800 0.023 0.000 3.805 353 G HA2 0.538 4.499 3.960 0.002 0.000 0.290 353 G HA3 0.538 4.499 3.960 0.002 0.000 0.290 353 G C 0.682 175.587 174.900 0.008 0.000 1.077 353 G CA 0.079 45.179 45.100 -0.001 0.000 0.852 353 G HN 0.923 nan 8.290 nan 0.000 0.531 354 G N -0.087 108.720 108.800 0.011 0.000 2.568 354 G HA2 -0.084 3.877 3.960 0.002 0.000 0.222 354 G HA3 -0.084 3.877 3.960 0.002 0.000 0.222 354 G C -0.764 174.142 174.900 0.010 0.000 1.321 354 G CA -0.702 44.403 45.100 0.008 0.000 0.893 354 G HN 0.475 nan 8.290 nan 0.000 0.569 355 L N 0.317 121.544 121.223 0.006 0.000 2.350 355 L HA 0.580 4.921 4.340 0.002 0.000 0.275 355 L C 1.588 178.464 176.870 0.011 0.000 1.099 355 L CA -0.080 54.755 54.840 -0.010 0.000 0.808 355 L CB 1.232 43.285 42.059 -0.009 0.000 1.149 355 L HN 0.776 nan 8.230 nan 0.000 0.442 356 L N 4.535 125.753 121.223 -0.009 0.000 2.253 356 L HA 0.186 4.527 4.340 0.002 0.000 0.205 356 L C -0.326 176.640 176.870 0.160 0.000 1.078 356 L CA 0.887 55.766 54.840 0.065 0.000 0.805 356 L CB -0.048 42.051 42.059 0.068 0.000 0.963 356 L HN 0.678 nan 8.230 nan 0.000 0.459 357 Y N -2.417 117.912 120.300 0.048 0.000 2.624 357 Y HA 0.620 5.171 4.550 0.002 0.000 0.334 357 Y C -0.975 174.958 175.900 0.054 0.000 1.155 357 Y CA -1.631 56.499 58.100 0.049 0.000 1.046 357 Y CB 0.694 39.181 38.460 0.044 0.000 1.316 357 Y HN -0.112 nan 8.280 nan 0.000 0.457 358 K N 1.392 121.975 120.400 0.305 0.000 2.546 358 K HA 0.508 4.829 4.320 0.002 0.000 0.264 358 K C -2.503 174.297 176.600 0.332 0.000 0.937 358 K CA -0.907 55.523 56.287 0.238 0.000 0.833 358 K CB 2.148 34.706 32.500 0.096 0.000 1.378 358 K HN 1.009 nan 8.250 nan 0.000 0.432 359 H N 0.200 119.376 119.070 0.177 0.000 2.947 359 H HA 0.414 4.971 4.556 0.002 0.000 0.354 359 H C -1.801 173.577 175.328 0.083 0.000 1.085 359 H CA -0.175 55.940 56.048 0.111 0.000 1.253 359 H CB 2.143 31.958 29.762 0.088 0.000 1.757 359 H HN 0.464 nan 8.280 nan 0.000 0.523 360 T N 4.475 118.681 114.554 -0.580 0.000 2.792 360 T HA 0.170 4.521 4.350 0.002 0.000 0.280 360 T C -0.219 174.096 174.700 -0.643 0.000 0.990 360 T CA -0.891 60.964 62.100 -0.408 0.000 0.960 360 T CB 0.619 69.391 68.868 -0.159 0.000 0.939 360 T HN 0.578 nan 8.240 nan 0.000 0.439 361 N N 2.568 121.043 118.700 -0.375 0.000 2.416 361 N HA 0.003 4.744 4.740 0.002 0.000 0.265 361 N C 1.108 176.531 175.510 -0.145 0.000 1.195 361 N CA -0.529 52.383 53.050 -0.229 0.000 0.943 361 N CB 0.310 38.720 38.487 -0.129 0.000 1.115 361 N HN 0.741 nan 8.380 nan 0.000 0.481 362 Y N 3.754 124.013 120.300 -0.067 0.000 2.384 362 Y HA -0.053 4.498 4.550 0.002 0.000 0.289 362 Y C 1.703 177.591 175.900 -0.021 0.000 1.152 362 Y CA 0.944 59.021 58.100 -0.039 0.000 1.258 362 Y CB -0.293 38.157 38.460 -0.015 0.000 0.979 362 Y HN 0.433 nan 8.280 nan 0.000 0.549 363 R N 0.276 120.647 120.500 -0.214 0.000 2.073 363 R HA -0.050 4.291 4.340 0.002 0.000 0.229 363 R C 2.121 178.400 176.300 -0.034 0.000 1.120 363 R CA 2.027 58.064 56.100 -0.105 0.000 0.967 363 R CB -0.455 29.713 30.300 -0.220 0.000 0.862 363 R HN 0.619 nan 8.270 nan 0.000 0.436 364 T N -3.224 111.296 114.554 -0.057 0.000 2.990 364 T HA 0.129 4.480 4.350 0.002 0.000 0.250 364 T C 0.615 175.303 174.700 -0.019 0.000 1.041 364 T CA -0.276 61.805 62.100 -0.031 0.000 1.010 364 T CB 0.201 69.046 68.868 -0.039 0.000 1.003 364 T HN 0.142 nan 8.240 nan 0.000 0.499 365 N N 0.715 119.402 118.700 -0.022 0.000 2.741 365 N HA -0.119 4.622 4.740 0.002 0.000 0.250 365 N C -0.717 174.778 175.510 -0.026 0.000 1.115 365 N CA 0.461 53.501 53.050 -0.018 0.000 0.724 365 N CB -1.545 36.943 38.487 0.001 0.000 1.090 365 N HN 0.395 nan 8.380 nan 0.000 0.558 366 V N 2.194 122.087 119.914 -0.035 0.000 2.385 366 V HA 0.320 4.441 4.120 0.002 0.000 0.269 366 V C -1.623 174.451 176.094 -0.033 0.000 1.043 366 V CA -0.866 61.420 62.300 -0.024 0.000 0.906 366 V CB 1.524 33.338 31.823 -0.016 0.000 0.995 366 V HN 0.017 nan 8.190 nan 0.000 0.467 367 P HA 0.413 nan 4.420 nan 0.000 0.292 367 P C -0.827 176.498 177.300 0.042 0.000 1.283 367 P CA -0.376 62.721 63.100 -0.004 0.000 0.835 367 P CB 1.825 33.522 31.700 -0.005 0.000 1.017 368 V N 1.796 121.772 119.914 0.104 0.000 2.547 368 V HA 0.745 4.866 4.120 0.002 0.000 0.299 368 V C -0.151 176.025 176.094 0.137 0.000 1.040 368 V CA -0.846 61.555 62.300 0.167 0.000 0.913 368 V CB 1.491 33.489 31.823 0.291 0.000 0.992 368 V HN 0.608 nan 8.190 nan 0.000 0.449 369 I N 3.117 123.669 120.570 -0.030 0.000 2.722 369 I HA 0.835 5.006 4.170 0.002 0.000 0.292 369 I C -0.593 175.263 176.117 -0.435 0.000 1.267 369 I CA -0.559 60.591 61.300 -0.250 0.000 1.036 369 I CB 1.879 39.812 38.000 -0.112 0.000 1.281 369 I HN 1.116 nan 8.210 nan 0.000 0.423 370 A N 7.213 129.581 122.820 -0.753 0.000 2.401 370 A HA 0.764 5.085 4.320 0.002 0.000 0.310 370 A C -0.886 176.538 177.584 -0.267 0.000 1.075 370 A CA -0.779 50.975 52.037 -0.470 0.000 0.746 370 A CB 1.616 20.299 19.000 -0.529 0.000 1.277 370 A HN 0.756 nan 8.150 nan 0.000 0.425 371 R N 0.525 120.954 120.500 -0.118 0.000 2.531 371 R HA 0.294 4.635 4.340 0.002 0.000 0.273 371 R C 0.019 176.326 176.300 0.012 0.000 1.070 371 R CA -0.528 55.548 56.100 -0.040 0.000 1.112 371 R CB 0.914 31.210 30.300 -0.006 0.000 1.049 371 R HN 0.703 nan 8.270 nan 0.000 0.508 372 R N 2.591 123.117 120.500 0.043 0.000 2.608 372 R HA 0.048 4.389 4.340 0.002 0.000 0.277 372 R C -0.333 176.056 176.300 0.148 0.000 1.341 372 R CA -0.402 55.756 56.100 0.097 0.000 1.199 372 R CB 0.054 30.401 30.300 0.078 0.000 1.156 372 R HN 0.283 nan 8.270 nan 0.000 0.558 373 R N 2.180 122.815 120.500 0.225 0.000 2.491 373 R HA 0.075 4.416 4.340 0.002 0.000 0.283 373 R C -0.824 175.758 176.300 0.470 0.000 1.072 373 R CA 0.452 56.754 56.100 0.337 0.000 1.048 373 R CB 0.660 31.219 30.300 0.431 0.000 0.983 373 R HN 0.531 nan 8.270 nan 0.000 0.450 374 E N 3.031 123.373 120.200 0.236 0.000 2.288 374 E HA 0.279 4.630 4.350 0.002 0.000 0.268 374 E C -1.468 174.865 176.600 -0.444 0.000 0.885 374 E CA -0.901 55.495 56.400 -0.007 0.000 0.767 374 E CB 1.834 31.477 29.700 -0.096 0.000 1.220 374 E HN 0.414 nan 8.360 nan 0.000 0.427 375 F N 2.530 121.837 119.950 -1.071 0.000 2.444 375 F HA 0.421 4.949 4.527 0.002 0.000 0.342 375 F C -1.181 174.184 175.800 -0.724 0.000 1.121 375 F CA -0.692 56.555 58.000 -1.255 0.000 0.997 375 F CB 0.964 38.825 39.000 -1.897 0.000 1.130 375 F HN 0.139 nan 8.300 nan 0.000 0.454 376 V N 6.798 125.798 119.914 -1.524 0.000 2.459 376 V HA 0.487 4.608 4.120 0.002 0.000 0.295 376 V C -0.722 174.709 176.094 -1.105 0.000 1.029 376 V CA -0.832 60.808 62.300 -1.100 0.000 0.874 376 V CB 1.592 32.762 31.823 -1.088 0.000 0.985 376 V HN 0.573 nan 8.190 nan 0.000 0.438 377 V N 5.166 124.694 119.914 -0.644 0.000 2.417 377 V HA 0.563 4.684 4.120 0.002 0.000 0.291 377 V C -0.252 175.607 176.094 -0.392 0.000 1.024 377 V CA -0.412 61.542 62.300 -0.576 0.000 0.861 377 V CB 1.426 32.913 31.823 -0.561 0.000 0.985 377 V HN 0.961 nan 8.190 nan 0.000 0.436 378 Q N 2.469 122.104 119.800 -0.276 0.000 2.359 378 Q HA 0.702 5.043 4.340 0.002 0.000 0.274 378 Q C -1.194 174.906 176.000 0.167 0.000 1.074 378 Q CA -0.367 55.448 55.803 0.021 0.000 0.810 378 Q CB 2.688 31.440 28.738 0.024 0.000 1.342 378 Q HN 0.766 nan 8.270 nan 0.000 0.427 379 T N 2.904 117.673 114.554 0.358 0.000 2.900 379 T HA 0.674 5.025 4.350 0.002 0.000 0.303 379 T C -1.500 173.329 174.700 0.214 0.000 1.142 379 T CA -0.464 61.821 62.100 0.309 0.000 1.007 379 T CB 0.954 70.096 68.868 0.456 0.000 1.156 379 T HN 0.526 nan 8.240 nan 0.000 0.490 380 I N 2.921 123.561 120.570 0.117 0.000 2.478 380 I HA 0.625 4.795 4.170 0.002 0.000 0.287 380 I C -0.066 176.018 176.117 -0.055 0.000 1.042 380 I CA -1.113 60.212 61.300 0.042 0.000 1.067 380 I CB 1.757 39.776 38.000 0.031 0.000 1.233 380 I HN 0.738 nan 8.210 nan 0.000 0.431 381 A N 4.011 126.707 122.820 -0.205 0.000 2.324 381 A HA 0.784 5.104 4.320 0.002 0.000 0.330 381 A C -0.241 177.211 177.584 -0.221 0.000 1.165 381 A CA -0.425 51.411 52.037 -0.334 0.000 0.813 381 A CB 1.101 19.532 19.000 -0.948 0.000 1.197 381 A HN 0.612 nan 8.150 nan 0.000 0.484 382 T N 2.057 116.522 114.554 -0.148 0.000 2.756 382 T HA 0.463 4.814 4.350 0.002 0.000 0.290 382 T C -0.590 174.064 174.700 -0.076 0.000 0.985 382 T CA -0.123 61.912 62.100 -0.107 0.000 0.955 382 T CB 0.607 69.438 68.868 -0.062 0.000 0.930 382 T HN 0.401 nan 8.240 nan 0.000 0.451 383 V N 3.881 123.761 119.914 -0.058 0.000 2.275 383 V HA 0.602 4.723 4.120 0.002 0.000 0.272 383 V C 0.962 177.037 176.094 -0.032 0.000 1.028 383 V CA -0.012 62.281 62.300 -0.010 0.000 0.810 383 V CB -0.436 31.450 31.823 0.105 0.000 1.043 383 V HN 1.213 nan 8.190 nan 0.000 0.453 384 A N 5.413 128.227 122.820 -0.010 0.000 5.175 384 A HA -0.318 4.003 4.320 0.002 0.000 0.332 384 A C 0.737 178.361 177.584 0.067 0.000 1.800 384 A CA 2.159 54.231 52.037 0.059 0.000 0.707 384 A CB -1.879 17.124 19.000 0.005 0.000 1.405 384 A HN 1.211 nan 8.150 nan 0.000 0.388 388 Y N 2.234 122.501 120.300 -0.054 0.000 2.331 388 Y HA 0.452 5.003 4.550 0.002 0.000 0.334 388 Y C -0.010 175.918 175.900 0.047 0.000 0.960 388 Y CA -0.833 57.289 58.100 0.038 0.000 1.130 388 Y CB 1.717 40.281 38.460 0.173 0.000 1.164 388 Y HN 0.376 nan 8.280 nan 0.000 0.458 389 M N 6.206 125.939 119.600 0.222 0.000 2.061 389 M HA 0.414 4.895 4.480 0.002 0.000 0.346 389 M C -1.973 174.474 176.300 0.244 0.000 1.112 389 M CA -1.001 54.408 55.300 0.182 0.000 1.021 389 M CB 0.591 33.265 32.600 0.123 0.000 1.530 389 M HN 0.684 nan 8.290 nan 0.000 0.437 390 L N 7.275 128.672 121.223 0.289 0.000 2.287 390 L HA 0.571 4.912 4.340 0.002 0.000 0.287 390 L C -1.359 175.697 176.870 0.310 0.000 1.022 390 L CA 0.075 55.098 54.840 0.305 0.000 0.814 390 L CB 1.140 43.390 42.059 0.320 0.000 1.217 390 L HN 0.690 nan 8.230 nan 0.000 0.420 391 N N 6.276 125.115 118.700 0.232 0.000 2.225 391 N HA 0.520 5.261 4.740 0.002 0.000 0.298 391 N C -1.461 174.084 175.510 0.058 0.000 1.076 391 N CA -0.554 52.577 53.050 0.135 0.000 0.792 391 N CB 2.590 41.102 38.487 0.043 0.000 1.498 391 N HN 0.382 nan 8.380 nan 0.000 0.474 392 I N 2.777 123.328 120.570 -0.032 0.000 2.436 392 I HA 0.496 4.667 4.170 0.002 0.000 0.289 392 I C -0.099 175.763 176.117 -0.425 0.000 1.010 392 I CA -0.495 60.659 61.300 -0.242 0.000 1.098 392 I CB 1.314 39.195 38.000 -0.199 0.000 1.266 392 I HN 0.386 nan 8.210 nan 0.000 0.434 393 I N 5.984 126.218 120.570 -0.560 0.000 2.465 393 I HA 0.426 4.597 4.170 0.002 0.000 0.291 393 I C -0.836 174.887 176.117 -0.658 0.000 1.014 393 I CA -0.454 60.552 61.300 -0.490 0.000 1.093 393 I CB 1.695 39.482 38.000 -0.356 0.000 1.267 393 I HN 0.216 nan 8.210 nan 0.000 0.431 394 F N 3.890 123.597 119.950 -0.404 0.000 2.492 394 F HA 0.498 5.026 4.527 0.002 0.000 0.327 394 F C 0.115 175.897 175.800 -0.031 0.000 1.079 394 F CA -0.531 57.206 58.000 -0.438 0.000 0.967 394 F CB 1.473 39.970 39.000 -0.838 0.000 1.169 394 F HN 0.484 nan 8.300 nan 0.000 0.472 395 D N 0.008 120.655 120.400 0.412 0.000 2.566 395 D HA 0.230 4.871 4.640 0.002 0.000 0.254 395 D C -0.131 176.557 176.300 0.648 0.000 1.090 395 D CA -0.686 53.660 54.000 0.576 0.000 1.034 395 D CB 0.960 41.935 40.800 0.293 0.000 1.434 395 D HN 0.535 nan 8.370 nan 0.000 0.509 396 Q N -0.606 119.453 119.800 0.433 0.000 2.488 396 Q HA 0.168 4.509 4.340 0.002 0.000 0.211 396 Q C 0.971 177.117 176.000 0.244 0.000 0.967 396 Q CA 1.028 56.994 55.803 0.273 0.000 0.926 396 Q CB 0.092 28.922 28.738 0.152 0.000 0.992 396 Q HN 0.552 nan 8.270 nan 0.000 0.506 397 A N -0.302 122.634 122.820 0.193 0.000 2.460 397 A HA 0.460 4.781 4.320 0.002 0.000 0.258 397 A C 1.260 178.903 177.584 0.098 0.000 1.300 397 A CA 0.392 52.518 52.037 0.148 0.000 0.913 397 A CB -0.141 18.942 19.000 0.139 0.000 1.031 397 A HN 0.350 nan 8.150 nan 0.000 0.512 398 G N -0.259 108.430 108.800 -0.186 0.000 2.159 398 G HA2 -0.273 3.688 3.960 0.002 0.000 0.256 398 G HA3 -0.273 3.688 3.960 0.002 0.000 0.256 398 G C 0.025 175.121 174.900 0.327 0.000 0.977 398 G CA 0.424 45.324 45.100 -0.334 0.000 0.652 398 G HN 0.832 nan 8.290 nan 0.000 0.531 399 E N 0.167 120.552 120.200 0.308 0.000 2.249 399 E HA 0.564 4.915 4.350 0.002 0.000 0.280 399 E C 0.171 176.831 176.600 0.100 0.000 1.016 399 E CA -0.914 55.623 56.400 0.228 0.000 0.830 399 E CB 0.444 30.211 29.700 0.111 0.000 1.081 399 E HN 0.342 nan 8.360 nan 0.000 0.395 400 I N 4.495 125.043 120.570 -0.037 0.000 2.330 400 I HA 0.344 4.515 4.170 0.002 0.000 0.289 400 I C 0.051 175.966 176.117 -0.338 0.000 1.001 400 I CA -0.603 60.432 61.300 -0.442 0.000 1.193 400 I CB 1.339 39.052 38.000 -0.479 0.000 1.345 400 I HN 0.382 nan 8.210 nan 0.000 0.461 401 R N 6.097 126.358 120.500 -0.398 0.000 2.265 401 R HA 0.564 4.905 4.340 0.002 0.000 0.328 401 R C -0.775 175.347 176.300 -0.297 0.000 0.969 401 R CA -0.482 55.459 56.100 -0.265 0.000 0.832 401 R CB 1.190 31.377 30.300 -0.188 0.000 1.139 401 R HN 0.567 nan 8.270 nan 0.000 0.457 402 I N 3.275 123.667 120.570 -0.297 0.000 2.337 402 I HA 0.145 4.316 4.170 0.002 0.000 0.291 402 I C -0.162 175.834 176.117 -0.203 0.000 1.046 402 I CA -0.118 60.975 61.300 -0.345 0.000 1.324 402 I CB 0.639 38.235 38.000 -0.674 0.000 1.409 402 I HN 0.554 nan 8.210 nan 0.000 0.494 403 H N 5.531 124.484 119.070 -0.195 0.000 2.744 403 H HA 0.639 5.196 4.556 0.002 0.000 0.339 403 H C -1.570 173.744 175.328 -0.023 0.000 1.004 403 H CA -0.524 55.455 56.048 -0.114 0.000 1.257 403 H CB 1.395 31.086 29.762 -0.119 0.000 1.552 403 H HN 0.292 nan 8.280 nan 0.000 0.522 404 V N 6.263 126.038 119.914 -0.232 0.000 2.604 404 V HA 0.522 4.643 4.120 0.002 0.000 0.305 404 V C -0.294 175.714 176.094 -0.142 0.000 1.043 404 V CA -0.791 61.498 62.300 -0.018 0.000 0.888 404 V CB 1.773 33.676 31.823 0.132 0.000 0.995 404 V HN 0.783 nan 8.190 nan 0.000 0.429 405 R N 2.622 123.123 120.500 0.002 0.000 2.534 405 R HA 0.793 5.134 4.340 0.002 0.000 0.301 405 R C -0.625 175.707 176.300 0.054 0.000 0.961 405 R CA -0.525 55.558 56.100 -0.028 0.000 0.871 405 R CB 2.218 32.514 30.300 -0.006 0.000 1.170 405 R HN 0.801 nan 8.270 nan 0.000 0.446 406 A N 1.968 124.800 122.820 0.019 0.000 2.292 406 A HA 0.618 4.939 4.320 0.002 0.000 0.319 406 A C -0.068 177.485 177.584 -0.050 0.000 1.206 406 A CA -0.255 51.790 52.037 0.013 0.000 0.835 406 A CB 1.582 20.619 19.000 0.061 0.000 1.164 406 A HN 0.697 nan 8.150 nan 0.000 0.505 407 T N 0.647 115.131 114.554 -0.117 0.000 2.606 407 T HA 0.745 5.096 4.350 0.002 0.000 0.280 407 T C 0.576 175.183 174.700 -0.155 0.000 1.074 407 T CA 1.098 63.141 62.100 -0.094 0.000 1.140 407 T CB 0.383 69.204 68.868 -0.080 0.000 1.631 407 T HN 2.672 nan 8.240 nan 0.000 0.464 408 G N 0.496 109.198 108.800 -0.162 0.000 2.481 408 G HA2 -0.066 3.895 3.960 0.002 0.000 0.230 408 G HA3 -0.066 3.895 3.960 0.002 0.000 0.230 408 G C -0.850 173.924 174.900 -0.210 0.000 1.210 408 G CA -0.095 44.876 45.100 -0.214 0.000 0.936 408 G HN 0.968 nan 8.290 nan 0.000 0.583 409 I N 0.969 121.388 120.570 -0.251 0.000 2.569 409 I HA 0.440 4.611 4.170 0.002 0.000 0.296 409 I C 0.660 176.666 176.117 -0.185 0.000 1.028 409 I CA -0.851 60.295 61.300 -0.257 0.000 1.082 409 I CB 1.781 39.506 38.000 -0.457 0.000 1.264 409 I HN 0.490 nan 8.210 nan 0.000 0.429 410 L N 3.317 124.547 121.223 0.013 0.000 2.483 410 L HA 0.058 4.399 4.340 0.002 0.000 0.276 410 L C 0.834 177.640 176.870 -0.106 0.000 1.213 410 L CA 0.395 55.253 54.840 0.030 0.000 0.843 410 L CB 0.525 42.658 42.059 0.124 0.000 1.107 410 L HN 0.599 nan 8.230 nan 0.000 0.487 411 S N 1.048 116.699 115.700 -0.081 0.000 2.499 411 S HA 0.370 4.841 4.470 0.002 0.000 0.275 411 S C -0.106 174.406 174.600 -0.147 0.000 1.257 411 S CA -0.695 57.428 58.200 -0.129 0.000 1.050 411 S CB 0.248 63.357 63.200 -0.152 0.000 0.937 411 S HN 0.683 nan 8.310 nan 0.000 0.490 412 T N 2.731 117.248 114.554 -0.063 0.000 2.924 412 T HA 0.787 5.138 4.350 0.002 0.000 0.291 412 T C -0.646 174.000 174.700 -0.090 0.000 1.045 412 T CA -0.975 61.098 62.100 -0.045 0.000 1.015 412 T CB 1.282 70.204 68.868 0.089 0.000 1.103 412 T HN 0.487 nan 8.240 nan 0.000 0.496 413 M N 2.131 121.622 119.600 -0.183 0.000 2.591 413 M HA 0.573 5.054 4.480 0.002 0.000 0.306 413 M C -2.604 173.657 176.300 -0.065 0.000 1.190 413 M CA -2.474 52.668 55.300 -0.263 0.000 0.889 413 M CB 2.240 34.481 32.600 -0.597 0.000 1.728 413 M HN 0.427 nan 8.290 nan 0.000 0.458 414 P HA 0.342 nan 4.420 nan 0.000 0.272 414 P C -1.417 175.939 177.300 0.093 0.000 1.230 414 P CA -0.374 62.801 63.100 0.125 0.000 0.788 414 P CB 0.748 32.573 31.700 0.208 0.000 0.949 415 L N 2.026 123.306 121.223 0.094 0.000 2.482 415 L HA 0.428 4.769 4.340 0.002 0.000 0.269 415 L C -0.833 176.047 176.870 0.017 0.000 0.967 415 L CA -0.439 54.422 54.840 0.035 0.000 0.851 415 L CB 1.357 43.412 42.059 -0.008 0.000 1.242 415 L HN 0.119 nan 8.230 nan 0.000 0.404 416 D N 3.255 123.650 120.400 -0.009 0.000 2.377 416 D HA 0.201 4.841 4.640 0.002 0.000 0.245 416 D C -0.168 176.091 176.300 -0.068 0.000 1.196 416 D CA -0.147 53.816 54.000 -0.063 0.000 0.962 416 D CB 0.826 41.590 40.800 -0.059 0.000 1.127 416 D HN 0.435 nan 8.370 nan 0.000 0.471 417 K N 0.926 121.270 120.400 -0.093 0.000 2.485 417 K HA -0.051 4.270 4.320 0.002 0.000 0.277 417 K C -0.189 176.373 176.600 -0.063 0.000 0.990 417 K CA 0.342 56.582 56.287 -0.078 0.000 0.994 417 K CB 0.243 32.688 32.500 -0.092 0.000 0.906 417 K HN 0.332 nan 8.250 nan 0.000 0.488 418 D N -0.215 120.152 120.400 -0.054 0.000 2.837 418 D HA -0.159 4.482 4.640 0.002 0.000 0.230 418 D C -0.748 175.520 176.300 -0.054 0.000 1.152 418 D CA 0.706 54.676 54.000 -0.049 0.000 0.736 418 D CB -1.262 39.511 40.800 -0.045 0.000 1.084 418 D HN 0.071 nan 8.370 nan 0.000 0.429 419 V N 0.223 120.102 119.914 -0.059 0.000 2.547 419 V HA 0.685 4.806 4.120 0.002 0.000 0.299 419 V C 0.882 176.919 176.094 -0.096 0.000 1.040 419 V CA -0.096 62.162 62.300 -0.070 0.000 0.913 419 V CB 2.205 33.995 31.823 -0.056 0.000 0.992 419 V HN 0.315 nan 8.190 nan 0.000 0.449 420 T N 1.120 115.598 114.554 -0.128 0.000 2.916 420 T HA 0.845 5.196 4.350 0.002 0.000 0.292 420 T C -1.043 173.480 174.700 -0.296 0.000 1.064 420 T CA -0.823 61.167 62.100 -0.182 0.000 1.011 420 T CB 2.008 70.783 68.868 -0.155 0.000 1.152 420 T HN 0.429 nan 8.240 nan 0.000 0.510 421 V N 2.127 121.771 119.914 -0.451 0.000 2.888 421 V HA 0.578 4.699 4.120 0.002 0.000 0.309 421 V C -1.902 173.659 176.094 -0.887 0.000 1.114 421 V CA -2.015 59.764 62.300 -0.868 0.000 0.940 421 V CB 2.919 34.172 31.823 -0.949 0.000 1.021 421 V HN 0.932 nan 8.190 nan 0.000 0.426 422 P HA 0.090 nan 4.420 nan 0.000 0.255 422 P C 0.174 177.187 177.300 -0.478 0.000 1.248 422 P CA 0.304 63.099 63.100 -0.509 0.000 0.807 422 P CB -0.002 31.540 31.700 -0.262 0.000 1.150 423 W N -0.680 120.352 121.300 -0.447 0.000 2.818 423 W HA 0.719 5.380 4.660 0.002 0.000 0.403 423 W C -0.110 175.707 176.519 -1.170 0.000 0.991 423 W CA -0.784 56.142 57.345 -0.698 0.000 1.925 423 W CB -0.048 29.267 29.460 -0.241 0.000 1.166 423 W HN -0.087 nan 8.180 nan 0.000 0.605 424 G N 0.009 108.064 108.800 -1.241 0.000 2.667 424 G HA2 0.480 4.441 3.960 0.002 0.000 0.294 424 G HA3 0.480 4.441 3.960 0.002 0.000 0.294 424 G C -1.301 173.375 174.900 -0.373 0.000 1.467 424 G CA -0.748 43.936 45.100 -0.693 0.000 0.852 424 G HN -0.146 nan 8.290 nan 0.000 0.521 425 T N 1.857 116.370 114.554 -0.069 0.000 2.829 425 T HA 0.419 4.770 4.350 0.002 0.000 0.282 425 T C -0.045 174.606 174.700 -0.082 0.000 0.990 425 T CA -0.683 61.412 62.100 -0.008 0.000 1.028 425 T CB 0.934 69.860 68.868 0.097 0.000 0.951 425 T HN 0.419 nan 8.240 nan 0.000 0.460 426 N N 2.172 120.820 118.700 -0.087 0.000 2.470 426 N HA 0.218 4.959 4.740 0.002 0.000 0.268 426 N C 0.916 176.372 175.510 -0.091 0.000 1.136 426 N CA -0.403 52.587 53.050 -0.101 0.000 0.961 426 N CB 1.330 39.770 38.487 -0.080 0.000 1.067 426 N HN 0.533 nan 8.380 nan 0.000 0.468 427 V N -1.288 118.521 119.914 -0.174 0.000 3.432 427 V HA 0.624 4.745 4.120 0.002 0.000 0.298 427 V C 0.660 176.684 176.094 -0.117 0.000 1.464 427 V CA 0.098 62.288 62.300 -0.184 0.000 1.046 427 V CB 0.133 31.709 31.823 -0.412 0.000 0.887 427 V HN 0.567 nan 8.190 nan 0.000 0.441 428 G N -0.383 108.363 108.800 -0.090 0.000 2.600 428 G HA2 0.550 4.511 3.960 0.002 0.000 0.293 428 G HA3 0.550 4.511 3.960 0.002 0.000 0.293 428 G C -2.737 172.181 174.900 0.029 0.000 1.408 428 G CA -0.375 44.760 45.100 0.058 0.000 0.782 428 G HN -0.060 nan 8.290 nan 0.000 0.482 429 P HA -0.014 nan 4.420 nan 0.000 0.216 429 P C 0.910 178.218 177.300 0.014 0.000 1.150 429 P CA 0.959 64.075 63.100 0.027 0.000 0.837 429 P CB 0.284 32.003 31.700 0.032 0.000 0.786 430 R N -0.945 119.581 120.500 0.044 0.000 2.727 430 R HA 0.422 4.763 4.340 0.002 0.000 0.410 430 R C -0.865 175.483 176.300 0.080 0.000 1.101 430 R CA -0.211 55.927 56.100 0.063 0.000 1.045 430 R CB 0.849 31.216 30.300 0.113 0.000 1.380 430 R HN 0.058 nan 8.270 nan 0.000 0.587 431 V N 0.551 120.468 119.914 0.006 0.000 2.817 431 V HA 0.551 4.672 4.120 0.002 0.000 0.303 431 V C -1.403 174.598 176.094 -0.155 0.000 1.151 431 V CA -0.780 61.492 62.300 -0.048 0.000 0.929 431 V CB 2.447 34.240 31.823 -0.049 0.000 1.030 431 V HN 0.187 nan 8.190 nan 0.000 0.427 432 M N 6.262 125.773 119.600 -0.148 0.000 2.465 432 M HA 0.844 5.325 4.480 0.002 0.000 0.316 432 M C -0.764 175.421 176.300 -0.192 0.000 1.121 432 M CA -0.421 54.777 55.300 -0.170 0.000 0.934 432 M CB 1.893 34.412 32.600 -0.134 0.000 1.692 432 M HN 0.985 nan 8.290 nan 0.000 0.444 433 A N 4.008 126.729 122.820 -0.165 0.000 2.316 433 A HA 0.734 5.055 4.320 0.002 0.000 0.324 433 A C 0.023 177.603 177.584 -0.007 0.000 1.375 433 A CA -0.497 51.480 52.037 -0.100 0.000 0.882 433 A CB -0.036 18.915 19.000 -0.083 0.000 1.152 433 A HN 1.032 nan 8.150 nan 0.000 0.512 434 A N 2.431 125.257 122.820 0.010 0.000 2.466 434 A HA 0.449 4.770 4.320 0.002 0.000 0.238 434 A C -0.004 177.764 177.584 0.306 0.000 1.074 434 A CA -0.045 52.055 52.037 0.106 0.000 0.774 434 A CB -0.121 18.951 19.000 0.120 0.000 1.015 434 A HN 0.744 nan 8.150 nan 0.000 0.498 435 Y N 2.274 122.643 120.300 0.115 0.000 2.578 435 Y HA 0.287 4.838 4.550 0.002 0.000 0.339 435 Y C 1.290 177.140 175.900 -0.084 0.000 1.231 435 Y CA 0.340 58.428 58.100 -0.020 0.000 1.461 435 Y CB 0.476 38.934 38.460 -0.003 0.000 1.323 435 Y HN 0.893 nan 8.280 nan 0.000 0.590 436 H N -0.363 118.557 119.070 -0.251 0.000 2.932 436 H HA 0.398 4.955 4.556 0.002 0.000 0.307 436 H C -1.975 173.069 175.328 -0.473 0.000 1.391 436 H CA -1.343 54.353 56.048 -0.586 0.000 1.130 436 H CB 1.352 30.244 29.762 -1.450 0.000 1.836 436 H HN 0.634 nan 8.280 nan 0.000 0.522 437 Q N 0.690 120.222 119.800 -0.448 0.000 2.375 437 Q HA 0.320 4.661 4.340 0.002 0.000 0.271 437 Q C -0.978 174.785 176.000 -0.396 0.000 1.074 437 Q CA -0.864 54.696 55.803 -0.406 0.000 0.808 437 Q CB 2.715 31.306 28.738 -0.245 0.000 1.327 437 Q HN 0.523 nan 8.270 nan 0.000 0.441 438 H N 3.008 121.971 119.070 -0.179 0.000 2.641 438 H HA 0.304 4.861 4.556 0.002 0.000 0.295 438 H C -0.528 174.795 175.328 -0.009 0.000 1.070 438 H CA -0.410 55.632 56.048 -0.010 0.000 1.257 438 H CB 0.687 30.551 29.762 0.171 0.000 1.393 438 H HN 0.348 nan 8.280 nan 0.000 0.464 439 M N 4.785 124.411 119.600 0.043 0.000 2.055 439 M HA 0.213 4.694 4.480 0.002 0.000 0.347 439 M C -0.549 175.888 176.300 0.227 0.000 1.123 439 M CA -0.917 54.436 55.300 0.088 0.000 1.035 439 M CB 0.786 33.332 32.600 -0.091 0.000 1.484 439 M HN 0.295 nan 8.290 nan 0.000 0.428 440 L N 1.882 123.211 121.223 0.177 0.000 2.325 440 L HA 0.501 4.842 4.340 0.002 0.000 0.279 440 L C 0.603 177.453 176.870 -0.035 0.000 1.054 440 L CA 0.052 54.867 54.840 -0.041 0.000 0.804 440 L CB 1.626 43.611 42.059 -0.124 0.000 1.200 440 L HN 0.705 nan 8.230 nan 0.000 0.436 441 S N 2.527 117.972 115.700 -0.425 0.000 2.478 441 S HA 0.676 5.147 4.470 0.002 0.000 0.312 441 S C -0.946 173.366 174.600 -0.481 0.000 1.094 441 S CA -0.471 57.511 58.200 -0.364 0.000 1.081 441 S CB 0.173 62.920 63.200 -0.756 0.000 1.007 441 S HN 0.261 nan 8.310 nan 0.000 0.475 442 F N 3.724 123.638 119.950 -0.060 0.000 2.415 442 F HA 0.493 5.020 4.527 0.002 0.000 0.348 442 F C 0.817 176.531 175.800 -0.143 0.000 1.119 442 F CA -0.712 57.221 58.000 -0.110 0.000 1.069 442 F CB 1.174 40.119 39.000 -0.093 0.000 1.124 442 F HN 0.462 nan 8.300 nan 0.000 0.472 443 R N 4.873 125.285 120.500 -0.146 0.000 2.221 443 R HA 0.610 4.951 4.340 0.002 0.000 0.327 443 R C -1.309 174.808 176.300 -0.306 0.000 1.033 443 R CA -0.286 55.540 56.100 -0.457 0.000 0.887 443 R CB 0.390 30.249 30.300 -0.735 0.000 1.057 443 R HN 0.736 nan 8.270 nan 0.000 0.455 444 I N 4.038 124.430 120.570 -0.296 0.000 2.448 444 I HA 0.137 4.308 4.170 0.002 0.000 0.281 444 I C -0.845 175.181 176.117 -0.151 0.000 1.027 444 I CA -0.717 60.486 61.300 -0.161 0.000 1.111 444 I CB 1.753 39.711 38.000 -0.071 0.000 1.236 444 I HN 0.514 nan 8.210 nan 0.000 0.452 445 D N 9.539 129.881 120.400 -0.097 0.000 2.456 445 D HA 0.306 4.947 4.640 0.002 0.000 0.219 445 D C -2.462 173.881 176.300 0.072 0.000 1.126 445 D CA -2.107 51.899 54.000 0.010 0.000 0.890 445 D CB 1.224 42.086 40.800 0.104 0.000 1.025 445 D HN 0.119 nan 8.370 nan 0.000 0.511 446 P HA 0.340 nan 4.420 nan 0.000 0.282 446 P C -1.036 176.312 177.300 0.079 0.000 1.249 446 P CA -0.747 62.382 63.100 0.048 0.000 0.806 446 P CB 1.597 33.327 31.700 0.050 0.000 0.984 447 A N 2.792 125.635 122.820 0.038 0.000 3.317 447 A HA 0.340 4.661 4.320 0.002 0.000 0.307 447 A C -0.395 177.142 177.584 -0.077 0.000 1.003 447 A CA -0.495 51.529 52.037 -0.021 0.000 0.882 447 A CB -0.120 18.875 19.000 -0.007 0.000 1.136 447 A HN 0.276 nan 8.150 nan 0.000 0.488 448 V N 1.868 121.792 119.914 0.016 0.000 2.403 448 V HA 0.128 4.249 4.120 0.002 0.000 0.265 448 V C 0.892 177.089 176.094 0.172 0.000 1.034 448 V CA 0.699 63.094 62.300 0.157 0.000 1.036 448 V CB 0.109 32.076 31.823 0.239 0.000 1.032 448 V HN 0.861 nan 8.190 nan 0.000 0.478 449 D N 3.718 124.256 120.400 0.229 0.000 2.911 449 D HA -0.136 4.505 4.640 0.002 0.000 0.227 449 D C 0.428 176.658 176.300 -0.117 0.000 1.164 449 D CA 1.923 55.915 54.000 -0.014 0.000 0.782 449 D CB -0.985 39.684 40.800 -0.219 0.000 1.094 449 D HN 1.298 nan 8.370 nan 0.000 0.425 450 G N -2.349 106.309 108.800 -0.236 0.000 2.359 450 G HA2 0.072 4.033 3.960 0.002 0.000 0.303 450 G HA3 0.072 4.033 3.960 0.002 0.000 0.303 450 G C -0.261 174.371 174.900 -0.446 0.000 1.293 450 G CA -0.341 44.534 45.100 -0.375 0.000 0.964 450 G HN 0.082 nan 8.290 nan 0.000 0.531 451 Y N 0.620 120.942 120.300 0.036 0.000 2.507 451 Y HA 0.380 4.931 4.550 0.002 0.000 0.254 451 Y C 1.004 176.906 175.900 0.003 0.000 1.171 451 Y CA 0.038 58.141 58.100 0.005 0.000 1.238 451 Y CB 0.925 39.370 38.460 -0.026 0.000 1.148 451 Y HN 0.339 nan 8.280 nan 0.000 0.525 452 E N 1.343 121.603 120.200 0.100 0.000 2.114 452 E HA 0.311 4.662 4.350 0.002 0.000 0.266 452 E C -0.988 175.650 176.600 0.064 0.000 0.896 452 E CA -0.357 56.091 56.400 0.080 0.000 0.750 452 E CB 1.070 30.810 29.700 0.066 0.000 1.121 452 E HN 0.357 nan 8.360 nan 0.000 0.413 453 N N 1.093 119.838 118.700 0.075 0.000 2.321 453 N HA 0.481 5.222 4.740 0.002 0.000 0.290 453 N C -1.240 174.321 175.510 0.084 0.000 1.212 453 N CA -0.665 52.433 53.050 0.080 0.000 0.767 453 N CB 2.274 40.815 38.487 0.089 0.000 1.494 453 N HN 0.176 nan 8.380 nan 0.000 0.479 454 T N 0.546 115.153 114.554 0.088 0.000 2.886 454 T HA 0.318 4.669 4.350 0.002 0.000 0.292 454 T C -0.469 174.292 174.700 0.103 0.000 1.012 454 T CA -0.494 61.658 62.100 0.087 0.000 0.982 454 T CB 1.873 70.780 68.868 0.067 0.000 1.018 454 T HN 0.053 nan 8.240 nan 0.000 0.451 455 V N 3.249 123.231 119.914 0.113 0.000 2.546 455 V HA 0.658 4.779 4.120 0.002 0.000 0.284 455 V C -0.025 176.147 176.094 0.130 0.000 1.050 455 V CA -0.277 62.106 62.300 0.138 0.000 0.981 455 V CB 1.408 33.326 31.823 0.158 0.000 0.990 455 V HN 0.715 nan 8.190 nan 0.000 0.474 456 V N 4.372 124.376 119.914 0.151 0.000 3.181 456 V HA 0.684 4.804 4.120 0.002 0.000 0.308 456 V C -1.285 174.947 176.094 0.231 0.000 1.214 456 V CA -0.741 61.610 62.300 0.085 0.000 1.053 456 V CB 2.370 34.209 31.823 0.027 0.000 1.069 456 V HN 0.816 nan 8.190 nan 0.000 0.441 457 F N -0.287 119.706 119.950 0.073 0.000 2.574 457 F HA 0.798 5.326 4.527 0.002 0.000 0.313 457 F C -1.016 174.788 175.800 0.008 0.000 1.130 457 F CA -0.902 57.141 58.000 0.072 0.000 0.936 457 F CB 1.361 40.469 39.000 0.180 0.000 1.219 457 F HN 0.284 nan 8.300 nan 0.000 0.445 458 D N 2.668 123.122 120.400 0.090 0.000 2.192 458 D HA 0.358 4.999 4.640 0.002 0.000 0.246 458 D C -1.045 175.288 176.300 0.054 0.000 1.042 458 D CA -0.122 53.882 54.000 0.008 0.000 0.847 458 D CB 2.056 42.821 40.800 -0.059 0.000 1.186 458 D HN 0.532 nan 8.370 nan 0.000 0.461 459 D N 0.345 120.781 120.400 0.060 0.000 2.342 459 D HA 0.345 4.986 4.640 0.002 0.000 0.243 459 D C -0.517 175.816 176.300 0.055 0.000 1.019 459 D CA -0.529 53.510 54.000 0.066 0.000 0.864 459 D CB 2.646 43.506 40.800 0.100 0.000 1.315 459 D HN -0.048 nan 8.370 nan 0.000 0.468 460 V N 3.449 123.390 119.914 0.046 0.000 2.328 460 V HA 0.420 4.541 4.120 0.002 0.000 0.278 460 V C 0.398 176.522 176.094 0.051 0.000 1.021 460 V CA -0.626 61.716 62.300 0.071 0.000 0.838 460 V CB 0.780 32.628 31.823 0.042 0.000 0.999 460 V HN 0.378 nan 8.190 nan 0.000 0.447 461 I N 1.726 122.354 120.570 0.097 0.000 2.785 461 I HA 0.697 4.868 4.170 0.002 0.000 0.302 461 I C 0.026 176.219 176.117 0.128 0.000 1.069 461 I CA -1.231 60.117 61.300 0.080 0.000 1.045 461 I CB 1.980 40.024 38.000 0.073 0.000 1.236 461 I HN 0.384 nan 8.210 nan 0.000 0.429 462 R N 3.871 124.429 120.500 0.096 0.000 2.623 462 R HA 0.315 4.656 4.340 0.002 0.000 0.271 462 R C -0.408 175.964 176.300 0.120 0.000 1.043 462 R CA -0.157 56.021 56.100 0.129 0.000 1.083 462 R CB 0.445 30.794 30.300 0.082 0.000 0.974 462 R HN 0.612 nan 8.270 nan 0.000 0.436 463 M N 1.469 121.147 119.600 0.131 0.000 2.240 463 M HA 0.036 4.517 4.480 0.002 0.000 0.333 463 M C 0.709 177.046 176.300 0.063 0.000 1.110 463 M CA 0.293 55.642 55.300 0.083 0.000 1.173 463 M CB 0.417 33.057 32.600 0.068 0.000 1.458 463 M HN 0.490 nan 8.290 nan 0.000 0.458 464 E N 2.812 123.039 120.200 0.044 0.000 2.568 464 E HA -0.066 4.284 4.350 0.002 0.000 0.262 464 E C -0.604 176.012 176.600 0.027 0.000 0.961 464 E CA 0.232 56.650 56.400 0.031 0.000 0.945 464 E CB 0.613 30.326 29.700 0.022 0.000 0.924 464 E HN 0.480 nan 8.360 nan 0.000 0.467 465 K N 3.499 123.913 120.400 0.023 0.000 2.126 465 K HA 0.190 4.511 4.320 0.002 0.000 0.257 465 K C -0.123 176.476 176.600 -0.002 0.000 1.007 465 K CA -0.604 55.693 56.287 0.017 0.000 0.928 465 K CB 0.625 33.137 32.500 0.019 0.000 1.013 465 K HN 0.489 nan 8.250 nan 0.000 0.473 466 N N 0.020 118.709 118.700 -0.019 0.000 2.758 466 N HA -0.154 4.587 4.740 0.002 0.000 0.248 466 N C -0.947 174.539 175.510 -0.039 0.000 1.076 466 N CA 1.514 54.539 53.050 -0.042 0.000 0.696 466 N CB -1.854 36.615 38.487 -0.030 0.000 0.979 466 N HN 0.981 nan 8.380 nan 0.000 0.550 467 T N -4.154 110.378 114.554 -0.036 0.000 2.938 467 T HA 0.443 4.794 4.350 0.002 0.000 0.285 467 T C 1.207 175.881 174.700 -0.043 0.000 1.028 467 T CA -0.821 61.261 62.100 -0.029 0.000 1.005 467 T CB 2.726 71.586 68.868 -0.013 0.000 1.157 467 T HN 0.053 nan 8.240 nan 0.000 0.550 468 K N -0.753 119.628 120.400 -0.033 0.000 2.097 468 K HA -0.018 4.303 4.320 0.002 0.000 0.205 468 K C 1.960 178.547 176.600 -0.022 0.000 1.050 468 K CA 0.749 57.016 56.287 -0.033 0.000 0.938 468 K CB -0.295 32.193 32.500 -0.021 0.000 0.718 468 K HN 0.475 nan 8.250 nan 0.000 0.442 469 L N 1.253 122.469 121.223 -0.011 0.000 2.056 469 L HA -0.085 4.256 4.340 0.002 0.000 0.207 469 L C 0.453 177.328 176.870 0.008 0.000 1.078 469 L CA 1.716 56.556 54.840 -0.000 0.000 0.749 469 L CB -0.326 41.734 42.059 0.002 0.000 0.901 469 L HN 0.079 nan 8.230 nan 0.000 0.433 470 N N -0.565 118.135 118.700 0.000 0.000 2.886 470 N HA 0.253 4.994 4.740 0.002 0.000 0.285 470 N C -2.145 173.349 175.510 -0.026 0.000 1.706 470 N CA -1.754 51.304 53.050 0.014 0.000 0.904 470 N CB 0.663 39.166 38.487 0.027 0.000 1.224 470 N HN 0.106 nan 8.380 nan 0.000 0.488 471 P HA -0.014 nan 4.420 nan 0.000 0.230 471 P C 0.266 177.318 177.300 -0.413 0.000 1.168 471 P CA 0.782 63.714 63.100 -0.281 0.000 0.793 471 P CB 0.098 31.549 31.700 -0.415 0.000 0.851 472 Y N -0.145 120.164 120.300 0.015 0.000 2.468 472 Y HA 0.194 4.744 4.550 0.002 0.000 0.268 472 Y C 0.482 176.398 175.900 0.026 0.000 1.177 472 Y CA -0.264 57.847 58.100 0.018 0.000 1.265 472 Y CB -0.580 37.890 38.460 0.016 0.000 1.103 472 Y HN -0.102 nan 8.280 nan 0.000 0.522 473 N N -0.875 117.896 118.700 0.119 0.000 2.780 473 N HA -0.167 4.574 4.740 0.002 0.000 0.248 473 N C 0.220 175.801 175.510 0.119 0.000 1.102 473 N CA 0.863 53.970 53.050 0.095 0.000 0.697 473 N CB -1.595 36.935 38.487 0.072 0.000 1.028 473 N HN 0.289 nan 8.380 nan 0.000 0.554 474 V N -1.446 118.550 119.914 0.138 0.000 3.562 474 V HA 0.284 4.405 4.120 0.002 0.000 0.270 474 V C 1.570 177.776 176.094 0.186 0.000 1.418 474 V CA 0.736 63.129 62.300 0.156 0.000 1.033 474 V CB 0.749 32.652 31.823 0.133 0.000 0.820 474 V HN 0.445 nan 8.190 nan 0.000 0.441 475 G N 0.839 109.717 108.800 0.129 0.000 2.527 475 G HA2 0.462 4.423 3.960 0.002 0.000 0.248 475 G HA3 0.462 4.423 3.960 0.002 0.000 0.248 475 G C -0.797 174.226 174.900 0.206 0.000 1.231 475 G CA 0.081 45.224 45.100 0.072 0.000 0.838 475 G HN 0.404 nan 8.290 nan 0.000 0.570 476 F N -0.166 119.804 119.950 0.033 0.000 2.654 476 F HA 0.742 5.270 4.527 0.002 0.000 0.308 476 F C -0.619 175.200 175.800 0.031 0.000 1.108 476 F CA -1.445 56.574 58.000 0.032 0.000 0.957 476 F CB 1.459 40.479 39.000 0.033 0.000 1.309 476 F HN 0.683 nan 8.300 nan 0.000 0.446 477 V N -1.521 118.556 119.914 0.271 0.000 3.167 477 V HA 0.925 5.046 4.120 0.002 0.000 0.310 477 V C -0.619 175.576 176.094 0.168 0.000 1.207 477 V CA -0.555 61.831 62.300 0.142 0.000 1.059 477 V CB 1.383 33.252 31.823 0.076 0.000 1.079 477 V HN 1.184 nan 8.190 nan 0.000 0.446 478 T N -0.052 114.570 114.554 0.113 0.000 2.902 478 T HA 0.805 5.156 4.350 0.002 0.000 0.283 478 T C -0.553 174.180 174.700 0.055 0.000 1.009 478 T CA -0.467 61.686 62.100 0.090 0.000 1.051 478 T CB 1.453 70.372 68.868 0.084 0.000 0.999 478 T HN 1.184 nan 8.240 nan 0.000 0.474 479 E N 1.411 121.634 120.200 0.037 0.000 2.312 479 E HA 0.594 4.944 4.350 0.002 0.000 0.267 479 E C -0.854 175.725 176.600 -0.035 0.000 0.894 479 E CA -1.342 55.062 56.400 0.006 0.000 0.773 479 E CB 2.143 31.849 29.700 0.009 0.000 1.241 479 E HN 0.695 nan 8.360 nan 0.000 0.432 480 R N 1.146 121.602 120.500 -0.074 0.000 2.514 480 R HA 0.427 4.768 4.340 0.002 0.000 0.301 480 R C -1.211 174.934 176.300 -0.259 0.000 0.962 480 R CA -0.278 55.733 56.100 -0.148 0.000 0.882 480 R CB 1.964 32.210 30.300 -0.091 0.000 1.143 480 R HN 0.650 nan 8.270 nan 0.000 0.452 481 T N 3.125 117.359 114.554 -0.533 0.000 2.829 481 T HA 0.353 4.704 4.350 0.002 0.000 0.280 481 T C -0.762 173.600 174.700 -0.564 0.000 0.999 481 T CA -0.577 61.135 62.100 -0.647 0.000 0.983 481 T CB 1.777 69.960 68.868 -1.143 0.000 0.968 481 T HN 0.279 nan 8.240 nan 0.000 0.446 482 V N 3.217 122.966 119.914 -0.275 0.000 2.472 482 V HA 0.335 4.456 4.120 0.002 0.000 0.290 482 V C 0.084 176.151 176.094 -0.046 0.000 1.037 482 V CA -0.743 61.482 62.300 -0.126 0.000 0.908 482 V CB 1.779 33.567 31.823 -0.057 0.000 0.985 482 V HN 0.715 nan 8.190 nan 0.000 0.454 483 V N 4.309 124.248 119.914 0.042 0.000 2.408 483 V HA 0.211 4.332 4.120 0.002 0.000 0.267 483 V C 0.865 177.001 176.094 0.069 0.000 1.047 483 V CA 0.055 62.413 62.300 0.096 0.000 0.937 483 V CB 1.074 32.987 31.823 0.150 0.000 0.999 483 V HN 1.003 nan 8.190 nan 0.000 0.472 484 E N 3.485 123.718 120.200 0.055 0.000 2.251 484 E HA 0.168 4.519 4.350 0.002 0.000 0.194 484 E C 0.481 177.115 176.600 0.057 0.000 0.964 484 E CA 0.813 57.241 56.400 0.047 0.000 0.868 484 E CB 0.447 30.165 29.700 0.030 0.000 0.828 484 E HN 0.514 nan 8.360 nan 0.000 0.481 485 K N 0.322 120.757 120.400 0.060 0.000 2.435 485 K HA 0.422 4.743 4.320 0.002 0.000 0.251 485 K C -2.733 173.918 176.600 0.084 0.000 0.954 485 K CA -2.426 53.900 56.287 0.064 0.000 0.820 485 K CB 1.453 33.980 32.500 0.046 0.000 1.292 485 K HN -0.191 nan 8.250 nan 0.000 0.436 486 P HA 0.051 nan 4.420 nan 0.000 0.264 486 P C -0.056 177.321 177.300 0.130 0.000 1.179 486 P CA 0.636 63.826 63.100 0.148 0.000 0.763 486 P CB 0.526 32.320 31.700 0.156 0.000 0.806 487 G N 1.446 110.346 108.800 0.168 0.000 2.404 487 G HA2 0.365 4.326 3.960 0.002 0.000 0.253 487 G HA3 0.365 4.326 3.960 0.002 0.000 0.253 487 G C -1.962 172.951 174.900 0.021 0.000 1.253 487 G CA -0.583 44.588 45.100 0.118 0.000 0.917 487 G HN 0.488 nan 8.290 nan 0.000 0.480 488 Y N -1.079 119.009 120.300 -0.354 0.000 2.598 488 Y HA 0.851 5.402 4.550 0.002 0.000 0.340 488 Y C -0.430 175.184 175.900 -0.477 0.000 1.038 488 Y CA -1.681 55.976 58.100 -0.738 0.000 1.100 488 Y CB 1.713 39.224 38.460 -1.583 0.000 1.281 488 Y HN 0.478 nan 8.280 nan 0.000 0.488 489 V N 2.205 121.919 119.914 -0.332 0.000 2.483 489 V HA 0.280 4.401 4.120 0.002 0.000 0.295 489 V C -0.239 175.707 176.094 -0.247 0.000 1.035 489 V CA -1.034 61.024 62.300 -0.403 0.000 0.896 489 V CB 1.316 32.796 31.823 -0.572 0.000 0.986 489 V HN 0.842 nan 8.190 nan 0.000 0.447 490 E N 2.787 122.856 120.200 -0.217 0.000 2.390 490 E HA 0.230 4.580 4.350 0.002 0.000 0.261 490 E C -0.435 176.096 176.600 -0.114 0.000 1.076 490 E CA -0.320 56.025 56.400 -0.092 0.000 0.905 490 E CB 0.808 30.475 29.700 -0.055 0.000 0.984 490 E HN 0.606 nan 8.360 nan 0.000 0.427 491 Q N 0.783 120.549 119.800 -0.057 0.000 2.293 491 Q HA 0.240 4.581 4.340 0.002 0.000 0.251 491 Q C -0.413 175.533 176.000 -0.090 0.000 0.930 491 Q CA -0.034 55.749 55.803 -0.034 0.000 0.893 491 Q CB 1.309 30.024 28.738 -0.038 0.000 1.215 491 Q HN 0.257 nan 8.270 nan 0.000 0.425 492 S N 1.980 117.602 115.700 -0.129 0.000 2.440 492 S HA 0.233 4.704 4.470 0.002 0.000 0.142 492 S C -2.048 172.390 174.600 -0.269 0.000 1.578 492 S CA -1.267 56.838 58.200 -0.159 0.000 1.260 492 S CB 0.542 63.702 63.200 -0.067 0.000 1.407 492 S HN 0.445 nan 8.310 nan 0.000 0.392 493 P HA -0.038 nan 4.420 nan 0.000 0.220 493 P C 1.013 178.019 177.300 -0.489 0.000 1.148 493 P CA 0.924 63.698 63.100 -0.543 0.000 0.803 493 P CB -0.199 31.042 31.700 -0.764 0.000 0.782 494 F N 0.720 120.652 119.950 -0.031 0.000 2.748 494 F HA 0.005 4.533 4.527 0.002 0.000 0.299 494 F C 1.820 177.595 175.800 -0.042 0.000 1.154 494 F CA 1.080 59.058 58.000 -0.035 0.000 1.446 494 F CB -0.970 38.015 39.000 -0.026 0.000 1.112 494 F HN -0.009 nan 8.300 nan 0.000 0.584 495 T N -4.031 110.540 114.554 0.029 0.000 3.174 495 T HA 0.165 4.516 4.350 0.002 0.000 0.269 495 T C 0.515 175.199 174.700 -0.027 0.000 1.017 495 T CA -0.347 61.763 62.100 0.017 0.000 0.899 495 T CB -0.584 68.306 68.868 0.037 0.000 1.077 495 T HN 0.149 nan 8.240 nan 0.000 0.552 496 N N 1.839 120.500 118.700 -0.064 0.000 2.710 496 N HA -0.205 4.536 4.740 0.002 0.000 0.249 496 N C 0.033 175.470 175.510 -0.122 0.000 1.059 496 N CA 0.394 53.388 53.050 -0.093 0.000 0.720 496 N CB -1.292 37.157 38.487 -0.064 0.000 0.983 496 N HN 0.722 nan 8.380 nan 0.000 0.544 497 R N 0.261 120.674 120.500 -0.145 0.000 2.504 497 R HA 0.100 4.441 4.340 0.002 0.000 0.291 497 R C -0.481 175.620 176.300 -0.331 0.000 0.974 497 R CA 0.782 56.786 56.100 -0.160 0.000 1.077 497 R CB 0.256 30.461 30.300 -0.157 0.000 0.926 497 R HN 0.238 nan 8.270 nan 0.000 0.407 498 S N 4.789 120.334 115.700 -0.257 0.000 2.640 498 S HA 0.314 4.785 4.470 0.002 0.000 0.320 498 S C -1.143 173.336 174.600 -0.202 0.000 1.097 498 S CA -0.744 57.262 58.200 -0.324 0.000 1.092 498 S CB 0.401 63.462 63.200 -0.231 0.000 0.988 498 S HN 0.515 nan 8.310 nan 0.000 0.470 499 Y N 3.826 124.147 120.300 0.035 0.000 2.377 499 Y HA 0.415 4.965 4.550 0.002 0.000 0.330 499 Y C 0.926 176.854 175.900 0.047 0.000 1.108 499 Y CA -0.370 57.780 58.100 0.083 0.000 1.308 499 Y CB 0.674 39.174 38.460 0.066 0.000 1.216 499 Y HN 0.388 nan 8.280 nan 0.000 0.518 500 K N 3.551 124.075 120.400 0.206 0.000 2.435 500 K HA 0.643 4.964 4.320 0.002 0.000 0.251 500 K C -1.602 175.098 176.600 0.167 0.000 0.954 500 K CA -1.016 55.352 56.287 0.134 0.000 0.820 500 K CB 2.537 35.058 32.500 0.035 0.000 1.292 500 K HN 0.445 nan 8.250 nan 0.000 0.436 501 I N 3.115 123.792 120.570 0.179 0.000 2.389 501 I HA 0.402 4.573 4.170 0.002 0.000 0.288 501 I C -0.079 176.152 176.117 0.189 0.000 0.999 501 I CA -0.589 60.813 61.300 0.170 0.000 1.129 501 I CB 1.200 39.294 38.000 0.157 0.000 1.288 501 I HN 0.513 nan 8.210 nan 0.000 0.444 502 I N 1.942 122.604 120.570 0.154 0.000 2.910 502 I HA 0.605 4.776 4.170 0.002 0.000 0.310 502 I C -0.812 175.377 176.117 0.120 0.000 1.043 502 I CA -0.754 60.638 61.300 0.153 0.000 1.053 502 I CB 2.122 40.196 38.000 0.124 0.000 1.242 502 I HN 0.576 nan 8.210 nan 0.000 0.452 503 N N 2.531 121.292 118.700 0.103 0.000 2.621 503 N HA 0.212 4.953 4.740 0.002 0.000 0.237 503 N C 0.306 175.838 175.510 0.037 0.000 0.997 503 N CA -0.462 52.624 53.050 0.059 0.000 0.918 503 N CB 0.802 39.310 38.487 0.034 0.000 1.122 503 N HN 0.658 nan 8.380 nan 0.000 0.510 504 E N 1.501 121.725 120.200 0.039 0.000 2.455 504 E HA -0.178 4.173 4.350 0.002 0.000 0.202 504 E C 0.207 176.815 176.600 0.014 0.000 1.045 504 E CA 0.897 57.314 56.400 0.028 0.000 0.872 504 E CB 0.004 29.721 29.700 0.029 0.000 0.792 504 E HN 0.683 nan 8.360 nan 0.000 0.542 505 N N 0.101 118.806 118.700 0.007 0.000 2.299 505 N HA 0.038 4.779 4.740 0.002 0.000 0.187 505 N C -0.366 175.133 175.510 -0.020 0.000 1.099 505 N CA 0.301 53.349 53.050 -0.002 0.000 0.867 505 N CB 0.555 39.044 38.487 0.002 0.000 0.974 505 N HN -0.113 nan 8.380 nan 0.000 0.477 506 K N 1.213 121.595 120.400 -0.031 0.000 2.545 506 K HA 0.324 4.645 4.320 0.002 0.000 0.252 506 K C -1.240 175.322 176.600 -0.063 0.000 0.948 506 K CA -0.592 55.657 56.287 -0.063 0.000 0.827 506 K CB 2.066 34.503 32.500 -0.104 0.000 1.128 506 K HN -0.101 nan 8.250 nan 0.000 0.429 507 I N 2.300 122.835 120.570 -0.058 0.000 2.359 507 I HA 0.136 4.307 4.170 0.002 0.000 0.294 507 I C 0.497 176.574 176.117 -0.067 0.000 0.987 507 I CA -0.810 60.462 61.300 -0.046 0.000 1.225 507 I CB 1.129 39.110 38.000 -0.031 0.000 1.366 507 I HN 0.589 nan 8.210 nan 0.000 0.466 508 N N 9.107 127.767 118.700 -0.067 0.000 2.440 508 N HA 0.047 4.788 4.740 0.002 0.000 0.265 508 N C -1.659 173.815 175.510 -0.060 0.000 1.239 508 N CA -0.841 52.161 53.050 -0.080 0.000 0.909 508 N CB 1.389 39.828 38.487 -0.081 0.000 1.066 508 N HN 0.338 nan 8.380 nan 0.000 0.474 509 P HA -0.054 nan 4.420 nan 0.000 0.237 509 P C 1.153 178.429 177.300 -0.040 0.000 1.178 509 P CA 0.521 63.594 63.100 -0.045 0.000 0.766 509 P CB 0.520 32.195 31.700 -0.042 0.000 0.876 510 I N 0.420 120.963 120.570 -0.045 0.000 2.685 510 I HA -0.065 4.106 4.170 0.002 0.000 0.251 510 I C 2.390 178.479 176.117 -0.047 0.000 1.102 510 I CA 1.518 62.792 61.300 -0.044 0.000 1.442 510 I CB -1.663 36.308 38.000 -0.047 0.000 1.194 510 I HN 0.058 nan 8.210 nan 0.000 0.448 511 S N 0.359 116.024 115.700 -0.058 0.000 2.496 511 S HA -0.051 4.420 4.470 0.002 0.000 0.224 511 S C 0.979 175.559 174.600 -0.033 0.000 0.996 511 S CA 0.222 58.389 58.200 -0.056 0.000 0.927 511 S CB 0.031 63.178 63.200 -0.087 0.000 0.774 511 S HN 0.226 nan 8.310 nan 0.000 0.524 512 K N -0.193 120.188 120.400 -0.032 0.000 3.281 512 K HA -0.062 4.258 4.320 0.002 0.000 0.295 512 K C -0.769 175.826 176.600 -0.009 0.000 1.233 512 K CA 0.939 57.214 56.287 -0.020 0.000 0.866 512 K CB -1.561 30.930 32.500 -0.015 0.000 1.265 512 K HN 0.384 nan 8.250 nan 0.000 0.482 513 K N -0.611 119.785 120.400 -0.006 0.000 2.340 513 K HA 0.521 4.842 4.320 0.002 0.000 0.244 513 K C -2.671 173.942 176.600 0.022 0.000 0.973 513 K CA -2.589 53.712 56.287 0.022 0.000 0.828 513 K CB 1.029 33.563 32.500 0.057 0.000 1.226 513 K HN -0.316 nan 8.250 nan 0.000 0.437 514 P HA -0.058 nan 4.420 nan 0.000 0.265 514 P C -0.069 177.269 177.300 0.063 0.000 1.187 514 P CA -0.338 62.785 63.100 0.039 0.000 0.766 514 P CB 0.280 32.013 31.700 0.056 0.000 0.820 515 V N 0.539 120.465 119.914 0.019 0.000 3.032 515 V HA 0.541 4.661 4.120 0.002 0.000 0.307 515 V C 0.083 176.300 176.094 0.205 0.000 1.097 515 V CA -0.255 62.068 62.300 0.038 0.000 1.191 515 V CB -0.177 31.545 31.823 -0.168 0.000 0.964 515 V HN 0.736 nan 8.190 nan 0.000 0.494 516 A N 3.032 126.058 122.820 0.344 0.000 2.612 516 A HA 0.777 5.098 4.320 0.002 0.000 0.293 516 A C -1.620 176.202 177.584 0.397 0.000 1.075 516 A CA -0.669 51.596 52.037 0.380 0.000 0.680 516 A CB 1.452 20.667 19.000 0.359 0.000 1.279 516 A HN 0.933 nan 8.150 nan 0.000 0.411 517 Y N 1.071 121.486 120.300 0.193 0.000 2.393 517 Y HA 0.529 5.080 4.550 0.002 0.000 0.341 517 Y C 0.506 176.472 175.900 0.110 0.000 0.988 517 Y CA -0.288 57.882 58.100 0.117 0.000 1.078 517 Y CB 2.087 40.561 38.460 0.023 0.000 1.203 517 Y HN 0.718 nan 8.280 nan 0.000 0.453 518 K N 3.547 124.017 120.400 0.116 0.000 2.156 518 K HA 0.687 5.008 4.320 0.002 0.000 0.254 518 K C -1.244 175.413 176.600 0.095 0.000 0.950 518 K CA -0.615 55.707 56.287 0.058 0.000 0.849 518 K CB 1.731 34.170 32.500 -0.102 0.000 1.100 518 K HN 0.572 nan 8.250 nan 0.000 0.434 519 I N 3.638 124.267 120.570 0.099 0.000 2.352 519 I HA 0.138 4.309 4.170 0.002 0.000 0.290 519 I C -0.106 176.030 176.117 0.032 0.000 1.036 519 I CA -0.692 60.672 61.300 0.107 0.000 1.336 519 I CB 0.946 39.078 38.000 0.219 0.000 1.407 519 I HN 0.449 nan 8.210 nan 0.000 0.497 520 M N 9.075 128.684 119.600 0.015 0.000 2.157 520 M HA 0.569 5.050 4.480 0.002 0.000 0.354 520 M C -0.469 175.828 176.300 -0.004 0.000 1.170 520 M CA -0.232 55.058 55.300 -0.017 0.000 1.060 520 M CB 1.086 33.677 32.600 -0.015 0.000 1.615 520 M HN 0.667 nan 8.290 nan 0.000 0.460 521 M N 3.051 122.644 119.600 -0.012 0.000 2.449 521 M HA 0.636 5.117 4.480 0.002 0.000 0.291 521 M C -3.080 173.218 176.300 -0.003 0.000 1.148 521 M CA -1.324 53.985 55.300 0.014 0.000 0.925 521 M CB 2.039 34.684 32.600 0.074 0.000 1.767 521 M HN 0.306 nan 8.290 nan 0.000 0.503 522 P HA 0.462 nan 4.420 nan 0.000 0.277 522 P C -0.524 176.774 177.300 -0.003 0.000 1.240 522 P CA -0.246 62.846 63.100 -0.013 0.000 0.798 522 P CB 0.766 32.466 31.700 0.001 0.000 0.979 523 A N 3.224 126.017 122.820 -0.046 0.000 2.511 523 A HA 0.333 4.654 4.320 0.002 0.000 0.242 523 A C 0.375 177.955 177.584 -0.007 0.000 1.069 523 A CA 0.127 52.137 52.037 -0.046 0.000 0.763 523 A CB -0.195 18.721 19.000 -0.141 0.000 1.001 523 A HN 0.445 nan 8.150 nan 0.000 0.498 524 R N 1.082 121.589 120.500 0.013 0.000 2.698 524 R HA 0.270 4.611 4.340 0.002 0.000 0.275 524 R C -0.566 175.744 176.300 0.017 0.000 1.001 524 R CA -0.736 55.383 56.100 0.031 0.000 0.896 524 R CB 1.397 31.731 30.300 0.056 0.000 1.218 524 R HN 0.984 nan 8.270 nan 0.000 0.462 525 Q N 2.200 122.009 119.800 0.016 0.000 2.304 525 Q HA 0.012 4.353 4.340 0.002 0.000 0.301 525 Q C -0.196 175.800 176.000 -0.007 0.000 1.063 525 Q CA 0.504 56.307 55.803 0.001 0.000 0.947 525 Q CB 0.612 29.349 28.738 -0.003 0.000 1.201 525 Q HN 0.273 nan 8.270 nan 0.000 0.389 526 M N 2.340 121.926 119.600 -0.023 0.000 2.544 526 M HA 0.277 4.758 4.480 0.002 0.000 0.239 526 M C -0.474 175.789 176.300 -0.062 0.000 1.030 526 M CA -0.954 54.324 55.300 -0.037 0.000 1.193 526 M CB -0.388 32.187 32.600 -0.041 0.000 1.346 526 M HN 0.724 nan 8.290 nan 0.000 0.651 527 L N 1.405 122.575 121.223 -0.089 0.000 2.513 527 L HA 0.017 4.358 4.340 0.002 0.000 0.272 527 L C 0.626 177.452 176.870 -0.073 0.000 1.187 527 L CA 0.624 55.399 54.840 -0.109 0.000 0.895 527 L CB -0.082 41.891 42.059 -0.143 0.000 1.147 527 L HN 0.565 nan 8.230 nan 0.000 0.483 528 L N 4.897 126.081 121.223 -0.064 0.000 2.341 528 L HA 0.208 4.548 4.340 0.002 0.000 0.214 528 L C 1.390 178.247 176.870 -0.021 0.000 1.115 528 L CA 0.360 55.179 54.840 -0.034 0.000 0.820 528 L CB -0.332 41.713 42.059 -0.024 0.000 0.944 528 L HN 0.883 nan 8.230 nan 0.000 0.452 529 A N 0.424 123.228 122.820 -0.026 0.000 2.561 529 A HA -0.096 4.225 4.320 0.002 0.000 0.234 529 A C -0.049 177.526 177.584 -0.015 0.000 1.055 529 A CA -0.122 51.910 52.037 -0.008 0.000 0.756 529 A CB -0.156 18.844 19.000 0.000 0.000 0.986 529 A HN 0.290 nan 8.150 nan 0.000 0.505 530 D N 0.236 120.632 120.400 -0.008 0.000 2.449 530 D HA 0.066 4.707 4.640 0.002 0.000 0.236 530 D C 1.370 177.656 176.300 -0.024 0.000 1.149 530 D CA 0.866 54.856 54.000 -0.015 0.000 0.878 530 D CB 0.557 41.349 40.800 -0.014 0.000 1.198 530 D HN 0.717 nan 8.370 nan 0.000 0.446 531 E N 1.836 122.019 120.200 -0.029 0.000 2.147 531 E HA -0.296 4.055 4.350 0.002 0.000 0.199 531 E C 0.215 176.788 176.600 -0.045 0.000 1.005 531 E CA 1.259 57.638 56.400 -0.035 0.000 0.810 531 E CB 0.065 29.747 29.700 -0.029 0.000 0.736 531 E HN 0.451 nan 8.360 nan 0.000 0.460 532 D N 0.690 121.063 120.400 -0.044 0.000 2.619 532 D HA 0.104 4.745 4.640 0.002 0.000 0.224 532 D C -1.437 174.827 176.300 -0.060 0.000 1.133 532 D CA 0.005 53.969 54.000 -0.061 0.000 1.017 532 D CB -0.035 40.733 40.800 -0.054 0.000 1.077 532 D HN 0.202 nan 8.370 nan 0.000 0.503 533 S N 0.459 116.121 115.700 -0.063 0.000 2.596 533 S HA 0.239 4.710 4.470 0.002 0.000 0.270 533 S C 0.465 175.050 174.600 -0.026 0.000 1.155 533 S CA -0.812 57.376 58.200 -0.021 0.000 0.827 533 S CB 0.434 63.653 63.200 0.032 0.000 1.130 533 S HN 0.143 nan 8.310 nan 0.000 0.467 534 Y N 1.413 121.722 120.300 0.014 0.000 2.293 534 Y HA -0.096 4.455 4.550 0.002 0.000 0.291 534 Y C 2.213 178.133 175.900 0.034 0.000 1.137 534 Y CA 1.798 59.910 58.100 0.021 0.000 1.202 534 Y CB -0.368 38.115 38.460 0.039 0.000 0.990 534 Y HN 0.665 nan 8.280 nan 0.000 0.537 535 N N 0.217 119.041 118.700 0.207 0.000 2.094 535 N HA -0.239 4.502 4.740 0.002 0.000 0.191 535 N C 1.486 177.032 175.510 0.060 0.000 1.023 535 N CA 1.745 54.872 53.050 0.129 0.000 0.857 535 N CB -0.704 37.824 38.487 0.067 0.000 1.013 535 N HN 0.444 nan 8.380 nan 0.000 0.426 536 N N 0.335 119.045 118.700 0.017 0.000 2.080 536 N HA -0.106 4.635 4.740 0.002 0.000 0.189 536 N C 1.232 176.720 175.510 -0.036 0.000 1.036 536 N CA 1.039 54.069 53.050 -0.033 0.000 0.846 536 N CB 0.162 38.623 38.487 -0.044 0.000 1.015 536 N HN -0.027 nan 8.380 nan 0.000 0.423 537 K N 0.647 121.032 120.400 -0.026 0.000 2.209 537 K HA -0.058 4.263 4.320 0.002 0.000 0.204 537 K C 1.799 178.386 176.600 -0.022 0.000 1.048 537 K CA 0.979 57.238 56.287 -0.046 0.000 0.940 537 K CB -0.160 32.288 32.500 -0.087 0.000 0.729 537 K HN 0.391 nan 8.250 nan 0.000 0.451 538 R N -0.072 120.457 120.500 0.050 0.000 2.246 538 R HA 0.132 4.473 4.340 0.002 0.000 0.199 538 R C 0.443 176.793 176.300 0.083 0.000 0.984 538 R CA 0.622 56.750 56.100 0.047 0.000 1.015 538 R CB 0.413 30.793 30.300 0.133 0.000 0.930 538 R HN -0.007 nan 8.270 nan 0.000 0.475 539 A N 0.642 123.488 122.820 0.044 0.000 3.266 539 A HA 0.188 4.508 4.320 0.002 0.000 0.310 539 A C 0.395 177.806 177.584 -0.289 0.000 1.066 539 A CA -0.596 51.409 52.037 -0.054 0.000 0.839 539 A CB 0.704 19.621 19.000 -0.138 0.000 1.192 539 A HN -0.035 nan 8.150 nan 0.000 0.496 540 Q N 0.164 119.810 119.800 -0.256 0.000 2.167 540 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 540 Q C 1.663 177.422 176.000 -0.402 0.000 0.970 540 Q CA 1.899 57.523 55.803 -0.298 0.000 0.855 540 Q CB -0.450 28.086 28.738 -0.336 0.000 0.911 540 Q HN 1.054 nan 8.270 nan 0.000 0.438 541 F N 0.112 119.706 119.950 -0.593 0.000 2.192 541 F HA -0.112 4.416 4.527 0.002 0.000 0.301 541 F C 1.846 177.634 175.800 -0.020 0.000 1.079 541 F CA 1.212 58.854 58.000 -0.596 0.000 1.303 541 F CB -0.488 38.215 39.000 -0.495 0.000 1.024 541 F HN -0.046 nan 8.300 nan 0.000 0.494 542 A N 0.336 122.634 122.820 -0.870 0.000 2.238 542 A HA 0.060 4.381 4.320 0.002 0.000 0.208 542 A C 1.985 179.451 177.584 -0.196 0.000 1.177 542 A CA 0.997 52.669 52.037 -0.609 0.000 0.804 542 A CB -1.337 17.149 19.000 -0.856 0.000 0.823 542 A HN 0.573 nan 8.150 nan 0.000 0.482 543 T N -3.863 110.653 114.554 -0.063 0.000 3.044 543 T HA 0.230 4.581 4.350 0.002 0.000 0.250 543 T C 0.500 175.179 174.700 -0.035 0.000 1.081 543 T CA 0.050 62.131 62.100 -0.031 0.000 1.040 543 T CB 0.159 69.007 68.868 -0.033 0.000 0.962 543 T HN 0.241 nan 8.240 nan 0.000 0.506 544 Q N 0.252 120.111 119.800 0.098 0.000 2.416 544 Q HA 0.345 4.686 4.340 0.002 0.000 0.281 544 Q C 0.148 176.163 176.000 0.025 0.000 1.067 544 Q CA -0.473 55.229 55.803 -0.167 0.000 0.809 544 Q CB 2.224 30.463 28.738 -0.832 0.000 1.418 544 Q HN 0.276 nan 8.270 nan 0.000 0.411 545 Q N 0.102 119.853 119.800 -0.083 0.000 2.245 545 Q HA 0.128 4.469 4.340 0.002 0.000 0.201 545 Q C -0.340 175.651 176.000 -0.015 0.000 0.955 545 Q CA 0.764 56.577 55.803 0.017 0.000 0.870 545 Q CB 0.745 29.497 28.738 0.023 0.000 0.945 545 Q HN 0.359 nan 8.270 nan 0.000 0.461 546 V N 0.676 120.441 119.914 -0.249 0.000 2.668 546 V HA 0.322 4.443 4.120 0.002 0.000 0.304 546 V C -1.577 174.343 176.094 -0.289 0.000 1.071 546 V CA -0.792 61.372 62.300 -0.226 0.000 0.894 546 V CB 1.255 32.695 31.823 -0.639 0.000 1.008 546 V HN 0.231 nan 8.190 nan 0.000 0.425 547 W N 2.907 124.285 121.300 0.130 0.000 2.706 547 W HA 0.840 5.500 4.660 0.002 0.000 0.346 547 W C -0.697 175.995 176.519 0.287 0.000 1.071 547 W CA -0.846 56.608 57.345 0.182 0.000 1.206 547 W CB 1.962 31.492 29.460 0.117 0.000 1.413 547 W HN 0.319 nan 8.180 nan 0.000 0.542 548 V N 2.123 122.313 119.914 0.460 0.000 2.638 548 V HA 0.702 4.823 4.120 0.002 0.000 0.306 548 V C -0.060 176.266 176.094 0.387 0.000 1.052 548 V CA -0.809 61.738 62.300 0.412 0.000 0.885 548 V CB 1.548 33.520 31.823 0.249 0.000 0.999 548 V HN 0.621 nan 8.190 nan 0.000 0.424 549 T N 0.904 115.729 114.554 0.451 0.000 2.888 549 T HA 0.632 4.983 4.350 0.002 0.000 0.288 549 T C -0.641 174.227 174.700 0.279 0.000 1.063 549 T CA -0.944 61.363 62.100 0.345 0.000 1.010 549 T CB 2.097 71.198 68.868 0.387 0.000 1.214 549 T HN 0.554 nan 8.240 nan 0.000 0.533 550 K N 0.711 121.225 120.400 0.190 0.000 2.234 550 K HA 0.285 4.606 4.320 0.002 0.000 0.282 550 K C -0.660 176.016 176.600 0.127 0.000 1.039 550 K CA -0.820 55.561 56.287 0.157 0.000 0.928 550 K CB 0.399 32.964 32.500 0.107 0.000 1.039 550 K HN 0.677 nan 8.250 nan 0.000 0.470 551 Y N 4.152 124.483 120.300 0.052 0.000 2.904 551 Y HA -0.090 4.461 4.550 0.002 0.000 0.336 551 Y C -0.464 175.403 175.900 -0.055 0.000 1.263 551 Y CA 0.878 58.978 58.100 0.001 0.000 1.547 551 Y CB 0.508 38.957 38.460 -0.019 0.000 1.272 551 Y HN 0.540 nan 8.280 nan 0.000 0.596 552 R N 4.281 124.095 120.500 -1.145 0.000 2.651 552 R HA 0.180 4.521 4.340 0.002 0.000 0.278 552 R C -1.363 174.255 176.300 -1.137 0.000 1.010 552 R CA -1.216 54.348 56.100 -0.894 0.000 0.896 552 R CB 1.393 31.375 30.300 -0.530 0.000 1.211 552 R HN 0.671 nan 8.270 nan 0.000 0.456 553 D N 1.547 121.628 120.400 -0.533 0.000 2.449 553 D HA -0.021 4.620 4.640 0.002 0.000 0.236 553 D C 0.254 176.394 176.300 -0.267 0.000 1.149 553 D CA 0.899 54.761 54.000 -0.229 0.000 0.878 553 D CB 0.267 41.058 40.800 -0.014 0.000 1.198 553 D HN 0.565 nan 8.370 nan 0.000 0.446 554 N N 0.377 118.967 118.700 -0.184 0.000 2.708 554 N HA -0.271 4.470 4.740 0.002 0.000 0.249 554 N C -0.468 174.855 175.510 -0.312 0.000 1.097 554 N CA 0.488 53.422 53.050 -0.193 0.000 0.710 554 N CB -0.847 37.576 38.487 -0.107 0.000 1.032 554 N HN 0.471 nan 8.380 nan 0.000 0.551 555 E N 0.420 120.344 120.200 -0.460 0.000 2.546 555 E HA 0.310 4.661 4.350 0.002 0.000 0.227 555 E C 0.343 176.740 176.600 -0.338 0.000 1.009 555 E CA -0.257 55.733 56.400 -0.684 0.000 0.813 555 E CB 0.338 29.419 29.700 -1.030 0.000 1.269 555 E HN 0.334 nan 8.360 nan 0.000 0.432 556 L N 2.679 123.716 121.223 -0.310 0.000 2.717 556 L HA 0.255 4.596 4.340 0.002 0.000 0.239 556 L C -0.471 176.238 176.870 -0.269 0.000 1.086 556 L CA -0.020 54.533 54.840 -0.477 0.000 0.897 556 L CB 0.525 41.978 42.059 -1.010 0.000 1.214 556 L HN 0.389 nan 8.230 nan 0.000 0.508 557 Y N -0.475 120.076 120.300 0.417 0.000 2.328 557 Y HA 0.474 5.025 4.550 0.002 0.000 0.333 557 Y C 1.006 177.010 175.900 0.174 0.000 0.958 557 Y CA -1.290 56.954 58.100 0.240 0.000 1.167 557 Y CB 1.341 39.844 38.460 0.073 0.000 1.151 557 Y HN -0.113 nan 8.280 nan 0.000 0.470 558 A N 2.836 125.755 122.820 0.164 0.000 1.948 558 A HA -0.095 4.226 4.320 0.002 0.000 0.220 558 A C 1.969 179.352 177.584 -0.335 0.000 1.177 558 A CA 2.218 54.106 52.037 -0.248 0.000 0.636 558 A CB -0.557 18.088 19.000 -0.592 0.000 0.815 558 A HN 0.829 nan 8.150 nan 0.000 0.449 559 A N -2.025 120.722 122.820 -0.122 0.000 2.348 559 A HA 0.520 4.841 4.320 0.002 0.000 0.224 559 A C 1.126 178.551 177.584 -0.265 0.000 1.227 559 A CA 1.042 53.028 52.037 -0.086 0.000 0.885 559 A CB -0.607 18.554 19.000 0.269 0.000 0.933 559 A HN 2.102 nan 8.150 nan 0.000 0.506 560 G N -0.721 107.937 108.800 -0.237 0.000 2.497 560 G HA2 -0.081 3.880 3.960 0.002 0.000 0.686 560 G HA3 -0.081 3.880 3.960 0.002 0.000 0.686 560 G C 0.217 175.085 174.900 -0.052 0.000 1.288 560 G CA 0.120 45.105 45.100 -0.191 0.000 0.899 560 G HN 0.241 nan 8.290 nan 0.000 0.608 561 E N -0.854 119.298 120.200 -0.080 0.000 2.077 561 E HA 0.015 4.366 4.350 0.002 0.000 0.193 561 E C 0.389 176.641 176.600 -0.580 0.000 0.989 561 E CA 0.897 57.110 56.400 -0.311 0.000 0.800 561 E CB -0.021 29.339 29.700 -0.566 0.000 0.746 561 E HN 0.389 nan 8.360 nan 0.000 0.452 562 F N 0.528 120.428 119.950 -0.084 0.000 2.325 562 F HA 0.208 4.736 4.527 0.002 0.000 0.369 562 F C 1.044 176.714 175.800 -0.217 0.000 1.095 562 F CA -0.551 57.356 58.000 -0.155 0.000 1.082 562 F CB 1.742 40.654 39.000 -0.145 0.000 1.289 562 F HN -0.057 nan 8.300 nan 0.000 0.462 563 T N -2.030 112.453 114.554 -0.118 0.000 3.040 563 T HA 0.020 4.371 4.350 0.002 0.000 0.252 563 T C 0.749 175.280 174.700 -0.281 0.000 1.064 563 T CA -0.102 61.779 62.100 -0.366 0.000 1.110 563 T CB -0.166 68.400 68.868 -0.503 0.000 0.921 563 T HN 0.267 nan 8.240 nan 0.000 0.480 564 N N 2.758 121.390 118.700 -0.113 0.000 2.452 564 N HA 0.028 4.769 4.740 0.002 0.000 0.266 564 N C 0.015 175.465 175.510 -0.100 0.000 1.209 564 N CA 0.460 53.470 53.050 -0.067 0.000 0.929 564 N CB -0.145 38.317 38.487 -0.042 0.000 1.063 564 N HN 0.464 nan 8.380 nan 0.000 0.472 565 Q N -0.106 119.644 119.800 -0.083 0.000 2.461 565 Q HA -0.236 4.105 4.340 0.002 0.000 0.273 565 Q C -0.464 175.458 176.000 -0.130 0.000 1.163 565 Q CA 0.837 56.575 55.803 -0.107 0.000 0.929 565 Q CB -2.210 26.465 28.738 -0.104 0.000 1.334 565 Q HN 0.789 nan 8.270 nan 0.000 0.499 566 S N -0.869 114.741 115.700 -0.150 0.000 2.560 566 S HA 0.095 4.566 4.470 0.002 0.000 0.284 566 S C 1.094 175.650 174.600 -0.074 0.000 1.327 566 S CA -0.422 57.696 58.200 -0.136 0.000 1.055 566 S CB 1.334 64.403 63.200 -0.219 0.000 0.868 566 S HN 0.217 nan 8.310 nan 0.000 0.506 567 Q N 1.353 121.144 119.800 -0.015 0.000 2.163 567 Q HA 0.101 4.442 4.340 0.002 0.000 0.198 567 Q C 0.968 177.043 176.000 0.125 0.000 0.954 567 Q CA 1.442 57.317 55.803 0.119 0.000 0.851 567 Q CB -0.199 28.597 28.738 0.096 0.000 0.928 567 Q HN 1.022 nan 8.270 nan 0.000 0.459 568 T N -2.577 111.980 114.554 0.005 0.000 2.864 568 T HA 0.230 4.581 4.350 0.002 0.000 0.299 568 T C -0.701 173.930 174.700 -0.115 0.000 1.166 568 T CA -1.016 61.060 62.100 -0.040 0.000 1.007 568 T CB 2.185 71.018 68.868 -0.058 0.000 1.219 568 T HN -0.138 nan 8.240 nan 0.000 0.506 569 D N 1.416 121.729 120.400 -0.145 0.000 2.472 569 D HA 0.098 4.739 4.640 0.002 0.000 0.248 569 D C 0.997 177.126 176.300 -0.285 0.000 1.174 569 D CA 0.422 54.287 54.000 -0.226 0.000 0.883 569 D CB 0.981 41.643 40.800 -0.229 0.000 1.149 569 D HN 0.771 nan 8.370 nan 0.000 0.488 570 T N 0.785 115.137 114.554 -0.337 0.000 3.266 570 T HA 0.481 4.832 4.350 0.002 0.000 0.278 570 T C 0.780 175.035 174.700 -0.741 0.000 1.010 570 T CA -0.223 61.653 62.100 -0.374 0.000 0.909 570 T CB 0.648 69.413 68.868 -0.171 0.000 1.122 570 T HN 0.276 nan 8.240 nan 0.000 0.536 571 G N 1.309 109.495 108.800 -1.023 0.000 3.434 571 G HA2 0.458 4.419 3.960 0.002 0.000 0.197 571 G HA3 0.458 4.419 3.960 0.002 0.000 0.197 571 G C 0.802 174.574 174.900 -1.881 0.000 1.559 571 G CA -0.690 43.269 45.100 -1.902 0.000 0.852 571 G HN 0.294 nan 8.290 nan 0.000 0.682 572 L N 1.215 121.714 121.223 -1.208 0.000 2.187 572 L HA -0.017 4.324 4.340 0.002 0.000 0.213 572 L C 3.000 179.475 176.870 -0.660 0.000 1.100 572 L CA 1.067 55.377 54.840 -0.883 0.000 0.765 572 L CB -0.507 40.935 42.059 -1.029 0.000 0.904 572 L HN 0.523 nan 8.230 nan 0.000 0.437 573 G N -0.795 107.636 108.800 -0.616 0.000 2.470 573 G HA2 -0.134 3.827 3.960 0.002 0.000 0.220 573 G HA3 -0.134 3.827 3.960 0.002 0.000 0.220 573 G C 1.453 176.181 174.900 -0.287 0.000 1.121 573 G CA 0.949 45.819 45.100 -0.384 0.000 0.766 573 G HN 0.254 nan 8.290 nan 0.000 0.553 574 V N -0.913 118.753 119.914 -0.414 0.000 2.521 574 V HA 0.057 4.178 4.120 0.002 0.000 0.239 574 V C 2.387 178.441 176.094 -0.066 0.000 1.053 574 V CA 0.665 62.821 62.300 -0.241 0.000 1.073 574 V CB -0.494 31.159 31.823 -0.284 0.000 0.746 574 V HN 0.465 nan 8.190 nan 0.000 0.476 575 W N 0.832 122.048 121.300 -0.139 0.000 2.425 575 W HA 0.097 4.758 4.660 0.002 0.000 0.277 575 W C 2.324 178.806 176.519 -0.061 0.000 1.231 575 W CA 0.922 58.198 57.345 -0.116 0.000 1.248 575 W CB -1.138 28.213 29.460 -0.183 0.000 1.117 575 W HN 0.329 nan 8.180 nan 0.000 0.568 576 A N 0.363 123.260 122.820 0.128 0.000 2.259 576 A HA 0.089 4.410 4.320 0.002 0.000 0.208 576 A C 1.861 179.566 177.584 0.201 0.000 1.201 576 A CA 0.234 52.398 52.037 0.212 0.000 0.824 576 A CB -0.463 18.764 19.000 0.378 0.000 0.838 576 A HN 0.205 nan 8.150 nan 0.000 0.485 577 R N -0.520 120.063 120.500 0.138 0.000 2.437 577 R HA 0.152 4.493 4.340 0.002 0.000 0.257 577 R C -0.175 176.182 176.300 0.095 0.000 0.927 577 R CA -0.282 55.884 56.100 0.111 0.000 1.078 577 R CB 0.437 30.784 30.300 0.078 0.000 1.161 577 R HN 0.347 nan 8.270 nan 0.000 0.529 578 R N 1.695 122.261 120.500 0.111 0.000 2.537 578 R HA -0.019 4.322 4.340 0.002 0.000 0.280 578 R C -0.177 176.171 176.300 0.079 0.000 1.058 578 R CA 0.107 56.263 56.100 0.094 0.000 1.057 578 R CB 0.325 30.685 30.300 0.100 0.000 0.973 578 R HN -0.110 nan 8.270 nan 0.000 0.438 579 D N 4.251 124.688 120.400 0.062 0.000 2.422 579 D HA 0.052 4.693 4.640 0.002 0.000 0.227 579 D C -0.578 175.752 176.300 0.051 0.000 1.190 579 D CA -0.050 53.981 54.000 0.053 0.000 0.905 579 D CB 0.217 41.042 40.800 0.042 0.000 1.034 579 D HN 0.603 nan 8.370 nan 0.000 0.507 580 E N 1.611 121.845 120.200 0.056 0.000 2.429 580 E HA 0.288 4.639 4.350 0.002 0.000 0.280 580 E C -1.095 175.540 176.600 0.058 0.000 1.068 580 E CA -1.108 55.325 56.400 0.054 0.000 0.837 580 E CB 0.900 30.634 29.700 0.057 0.000 1.357 580 E HN 0.121 nan 8.360 nan 0.000 0.455 581 N N 0.459 119.192 118.700 0.055 0.000 2.487 581 N HA 0.298 5.039 4.740 0.002 0.000 0.292 581 N C -0.773 174.778 175.510 0.069 0.000 1.108 581 N CA -0.305 52.779 53.050 0.057 0.000 0.956 581 N CB 2.002 40.517 38.487 0.047 0.000 1.176 581 N HN 0.336 nan 8.380 nan 0.000 0.484 582 V N 2.267 122.226 119.914 0.075 0.000 3.337 582 V HA 0.131 4.252 4.120 0.002 0.000 0.307 582 V C 0.255 176.400 176.094 0.084 0.000 1.505 582 V CA -0.213 62.142 62.300 0.092 0.000 1.072 582 V CB -0.097 31.794 31.823 0.113 0.000 0.929 582 V HN 0.636 nan 8.190 nan 0.000 0.455 583 R N 1.664 122.205 120.500 0.067 0.000 2.390 583 R HA 0.268 4.609 4.340 0.002 0.000 0.291 583 R C 0.736 177.070 176.300 0.057 0.000 1.070 583 R CA 0.523 56.659 56.100 0.060 0.000 1.014 583 R CB -0.026 30.301 30.300 0.045 0.000 1.007 583 R HN 0.360 nan 8.270 nan 0.000 0.466 584 N N 1.448 120.183 118.700 0.058 0.000 2.686 584 N HA -0.310 4.431 4.740 0.002 0.000 0.261 584 N C -1.141 174.405 175.510 0.059 0.000 1.001 584 N CA 1.141 54.224 53.050 0.055 0.000 0.764 584 N CB -0.783 37.729 38.487 0.043 0.000 0.898 584 N HN 0.863 nan 8.380 nan 0.000 0.544 585 D N -0.035 120.407 120.400 0.071 0.000 4.018 585 D HA 0.306 4.947 4.640 0.002 0.000 0.260 585 D C -0.238 176.112 176.300 0.083 0.000 1.574 585 D CA 0.099 54.143 54.000 0.073 0.000 1.019 585 D CB 0.269 41.114 40.800 0.076 0.000 1.362 585 D HN 0.328 nan 8.370 nan 0.000 0.648 586 N N 1.191 119.948 118.700 0.095 0.000 2.818 586 N HA 0.331 5.072 4.740 0.002 0.000 0.301 586 N C -2.823 172.780 175.510 0.155 0.000 1.821 586 N CA -1.323 51.792 53.050 0.107 0.000 0.930 586 N CB 1.429 39.962 38.487 0.077 0.000 1.263 586 N HN 0.174 nan 8.380 nan 0.000 0.487 587 P HA -0.061 nan 4.420 nan 0.000 0.264 587 P C -0.605 176.805 177.300 0.183 0.000 1.183 587 P CA 0.225 63.428 63.100 0.172 0.000 0.763 587 P CB 1.233 33.023 31.700 0.150 0.000 0.807 588 V N 4.396 124.451 119.914 0.236 0.000 2.448 588 V HA 0.213 4.334 4.120 0.002 0.000 0.295 588 V C 0.351 176.551 176.094 0.176 0.000 1.025 588 V CA -0.794 61.595 62.300 0.148 0.000 0.859 588 V CB 2.178 34.086 31.823 0.142 0.000 0.988 588 V HN 0.250 nan 8.190 nan 0.000 0.431 589 V N 4.154 124.077 119.914 0.014 0.000 2.407 589 V HA 0.390 4.510 4.120 0.002 0.000 0.278 589 V C -0.983 175.092 176.094 -0.032 0.000 1.037 589 V CA -0.470 61.900 62.300 0.116 0.000 0.900 589 V CB 1.289 33.172 31.823 0.100 0.000 0.983 589 V HN 0.918 nan 8.190 nan 0.000 0.459 590 W N 3.630 125.033 121.300 0.171 0.000 2.338 590 W HA 0.725 5.386 4.660 0.001 0.000 0.315 590 W C 0.167 176.816 176.519 0.216 0.000 1.005 590 W CA -0.723 56.722 57.345 0.166 0.000 1.380 590 W CB 1.126 30.680 29.460 0.156 0.000 1.235 590 W HN 0.613 nan 8.180 nan 0.000 0.409 591 A N 2.343 125.359 122.820 0.327 0.000 2.269 591 A HA 0.628 4.949 4.320 0.002 0.000 0.302 591 A C 0.174 177.964 177.584 0.343 0.000 1.266 591 A CA -0.277 51.930 52.037 0.282 0.000 0.894 591 A CB 0.258 19.381 19.000 0.205 0.000 1.147 591 A HN 0.371 nan 8.150 nan 0.000 0.537 592 T N 3.644 118.406 114.554 0.347 0.000 2.729 592 T HA 0.325 4.676 4.350 0.002 0.000 0.296 592 T C -0.070 174.795 174.700 0.275 0.000 0.928 592 T CA 0.192 62.510 62.100 0.364 0.000 1.045 592 T CB 0.158 69.278 68.868 0.420 0.000 0.902 592 T HN 0.509 nan 8.240 nan 0.000 0.500 593 L N 4.213 125.606 121.223 0.284 0.000 2.270 593 L HA 0.544 4.885 4.340 0.002 0.000 0.286 593 L C 0.687 177.650 176.870 0.156 0.000 1.059 593 L CA -0.510 54.459 54.840 0.215 0.000 0.839 593 L CB 0.210 42.439 42.059 0.283 0.000 1.221 593 L HN 0.710 nan 8.230 nan 0.000 0.431 594 G N 4.397 113.265 108.800 0.114 0.000 2.325 594 G HA2 0.287 4.248 3.960 0.002 0.000 0.298 594 G HA3 0.287 4.248 3.960 0.002 0.000 0.298 594 G C -1.259 173.692 174.900 0.086 0.000 1.134 594 G CA -0.324 44.825 45.100 0.081 0.000 0.876 594 G HN 0.599 nan 8.290 nan 0.000 0.452 595 F N 2.981 122.849 119.950 -0.137 0.000 2.500 595 F HA 0.430 4.958 4.527 0.001 0.000 0.349 595 F C -0.080 175.677 175.800 -0.073 0.000 1.127 595 F CA -0.878 56.997 58.000 -0.208 0.000 0.998 595 F CB 1.628 40.334 39.000 -0.490 0.000 1.237 595 F HN 0.325 nan 8.300 nan 0.000 0.439 596 T N 5.059 119.563 114.554 -0.083 0.000 2.749 596 T HA 0.098 4.449 4.350 0.002 0.000 0.295 596 T C -0.795 173.618 174.700 -0.479 0.000 0.936 596 T CA 0.065 61.990 62.100 -0.292 0.000 1.060 596 T CB 0.070 68.858 68.868 -0.132 0.000 0.904 596 T HN 0.613 nan 8.240 nan 0.000 0.500 597 H N 4.570 123.096 119.070 -0.905 0.000 2.661 597 H HA 0.337 4.894 4.556 0.002 0.000 0.290 597 H C -0.613 174.366 175.328 -0.582 0.000 1.082 597 H CA -1.183 54.322 56.048 -0.904 0.000 1.234 597 H CB 0.267 29.261 29.762 -1.280 0.000 1.387 597 H HN 0.309 nan 8.280 nan 0.000 0.476 598 I N 8.032 128.527 120.570 -0.125 0.000 2.291 598 I HA 0.192 4.363 4.170 0.002 0.000 0.290 598 I C -2.160 173.972 176.117 0.023 0.000 1.050 598 I CA -2.968 58.157 61.300 -0.292 0.000 1.245 598 I CB 0.210 37.971 38.000 -0.398 0.000 1.405 598 I HN 0.542 nan 8.210 nan 0.000 0.478 599 P HA 0.234 nan 4.420 nan 0.000 0.271 599 P C -0.338 177.043 177.300 0.135 0.000 1.218 599 P CA -0.263 62.874 63.100 0.061 0.000 0.780 599 P CB 0.604 32.295 31.700 -0.015 0.000 0.901 600 R N 1.123 121.726 120.500 0.171 0.000 2.828 600 R HA 0.444 4.785 4.340 0.002 0.000 0.264 600 R C 0.460 176.838 176.300 0.130 0.000 1.022 600 R CA -0.846 55.332 56.100 0.130 0.000 1.021 600 R CB 0.219 30.591 30.300 0.121 0.000 1.163 600 R HN 0.052 nan 8.270 nan 0.000 0.494 601 V N 1.122 121.099 119.914 0.105 0.000 2.392 601 V HA -0.236 3.885 4.120 0.002 0.000 0.249 601 V C 1.601 177.791 176.094 0.160 0.000 1.059 601 V CA 2.063 64.435 62.300 0.119 0.000 1.051 601 V CB -0.777 31.100 31.823 0.090 0.000 0.658 601 V HN 0.770 nan 8.190 nan 0.000 0.455 602 E N 0.013 120.291 120.200 0.130 0.000 2.401 602 E HA -0.159 4.192 4.350 0.002 0.000 0.199 602 E C 1.575 178.260 176.600 0.141 0.000 1.023 602 E CA 0.798 57.270 56.400 0.121 0.000 0.859 602 E CB -0.272 29.481 29.700 0.088 0.000 0.780 602 E HN 0.567 nan 8.360 nan 0.000 0.523 603 D N -0.864 119.650 120.400 0.190 0.000 2.355 603 D HA 0.001 4.642 4.640 0.002 0.000 0.218 603 D C -0.460 175.997 176.300 0.261 0.000 1.004 603 D CA 0.398 54.528 54.000 0.216 0.000 0.880 603 D CB 0.141 41.111 40.800 0.282 0.000 0.911 603 D HN 0.062 nan 8.370 nan 0.000 0.528 604 F N 0.670 120.662 119.950 0.069 0.000 2.522 604 F HA 0.313 4.840 4.527 0.001 0.000 0.324 604 F C -1.637 174.209 175.800 0.077 0.000 1.077 604 F CA -2.349 55.692 58.000 0.068 0.000 0.944 604 F CB 2.115 41.159 39.000 0.074 0.000 1.175 604 F HN -0.281 nan 8.300 nan 0.000 0.468 605 P HA 0.021 nan 4.420 nan 0.000 0.231 605 P C -0.327 176.627 177.300 -0.577 0.000 1.168 605 P CA 0.831 63.309 63.100 -1.036 0.000 0.779 605 P CB 0.947 32.349 31.700 -0.498 0.000 0.844 606 V N 1.236 120.998 119.914 -0.254 0.000 2.925 606 V HA 0.502 4.623 4.120 0.002 0.000 0.311 606 V C -0.572 175.475 176.094 -0.079 0.000 1.104 606 V CA -1.398 60.773 62.300 -0.215 0.000 0.954 606 V CB 2.247 33.892 31.823 -0.295 0.000 1.022 606 V HN -0.041 nan 8.190 nan 0.000 0.427 607 M N 6.170 125.745 119.600 -0.040 0.000 2.318 607 M HA 0.714 5.194 4.480 0.002 0.000 0.347 607 M C -2.674 173.627 176.300 0.002 0.000 1.175 607 M CA -1.604 53.717 55.300 0.036 0.000 1.075 607 M CB 1.232 33.903 32.600 0.118 0.000 1.614 607 M HN 0.333 nan 8.290 nan 0.000 0.456 608 P HA 0.111 nan 4.420 nan 0.000 0.272 608 P C -0.547 176.741 177.300 -0.019 0.000 1.223 608 P CA -0.568 62.528 63.100 -0.007 0.000 0.784 608 P CB 0.440 32.141 31.700 0.002 0.000 0.923 609 V N -0.509 119.383 119.914 -0.038 0.000 2.694 609 V HA 0.072 4.193 4.120 0.002 0.000 0.306 609 V C 0.280 176.309 176.094 -0.107 0.000 1.054 609 V CA 0.030 62.294 62.300 -0.060 0.000 1.161 609 V CB -0.246 31.548 31.823 -0.048 0.000 0.916 609 V HN 0.544 nan 8.190 nan 0.000 0.490 610 E N 3.443 123.544 120.200 -0.165 0.000 2.145 610 E HA 0.671 5.022 4.350 0.002 0.000 0.270 610 E C -0.198 176.125 176.600 -0.463 0.000 0.906 610 E CA -0.675 55.529 56.400 -0.326 0.000 0.761 610 E CB 1.539 30.995 29.700 -0.407 0.000 1.116 610 E HN 1.162 nan 8.360 nan 0.000 0.408 611 A N 4.940 127.437 122.820 -0.538 0.000 2.310 611 A HA 0.478 4.799 4.320 0.002 0.000 0.299 611 A C -0.950 176.067 177.584 -0.944 0.000 1.147 611 A CA -0.415 51.260 52.037 -0.602 0.000 0.818 611 A CB 0.589 19.348 19.000 -0.402 0.000 1.096 611 A HN 0.730 nan 8.150 nan 0.000 0.495 612 H N 1.011 119.821 119.070 -0.433 0.000 2.865 612 H HA 0.489 5.046 4.556 0.002 0.000 0.362 612 H C -1.020 174.136 175.328 -0.287 0.000 1.114 612 H CA -0.381 55.483 56.048 -0.307 0.000 1.208 612 H CB 1.866 31.479 29.762 -0.248 0.000 1.727 612 H HN 0.827 nan 8.280 nan 0.000 0.534 613 E N 1.997 122.146 120.200 -0.084 0.000 2.393 613 E HA 0.558 4.909 4.350 0.002 0.000 0.273 613 E C -0.707 175.835 176.600 -0.097 0.000 0.918 613 E CA -0.772 55.564 56.400 -0.106 0.000 0.773 613 E CB 3.202 32.870 29.700 -0.053 0.000 1.275 613 E HN 0.358 nan 8.360 nan 0.000 0.451 614 I N 1.205 121.675 120.570 -0.167 0.000 2.619 614 I HA 0.548 4.719 4.170 0.002 0.000 0.292 614 I C -0.856 175.175 176.117 -0.143 0.000 1.100 614 I CA -0.663 60.552 61.300 -0.142 0.000 1.043 614 I CB 2.005 39.878 38.000 -0.212 0.000 1.239 614 I HN 0.526 nan 8.210 nan 0.000 0.420 615 A N 6.940 129.715 122.820 -0.075 0.000 2.356 615 A HA 0.926 5.247 4.320 0.002 0.000 0.323 615 A C -1.094 176.485 177.584 -0.008 0.000 1.119 615 A CA -0.556 51.444 52.037 -0.062 0.000 0.790 615 A CB 1.262 20.241 19.000 -0.034 0.000 1.273 615 A HN 0.663 nan 8.150 nan 0.000 0.452 616 L N 1.942 123.182 121.223 0.028 0.000 2.319 616 L HA 0.600 4.941 4.340 0.002 0.000 0.281 616 L C -1.019 176.015 176.870 0.272 0.000 1.005 616 L CA -0.758 54.190 54.840 0.180 0.000 0.828 616 L CB 1.513 43.670 42.059 0.163 0.000 1.227 616 L HN 0.385 nan 8.230 nan 0.000 0.415 617 V N 4.081 124.087 119.914 0.154 0.000 2.540 617 V HA 0.434 4.554 4.120 0.002 0.000 0.302 617 V C -2.151 173.621 176.094 -0.536 0.000 1.035 617 V CA -1.847 60.417 62.300 -0.060 0.000 0.873 617 V CB 2.396 34.224 31.823 0.009 0.000 0.992 617 V HN 0.565 nan 8.190 nan 0.000 0.428 618 P HA 0.086 nan 4.420 nan 0.000 0.267 618 P C -1.021 176.158 177.300 -0.202 0.000 1.209 618 P CA 0.205 62.727 63.100 -0.962 0.000 0.763 618 P CB 0.261 31.740 31.700 -0.369 0.000 0.816 619 F N 3.483 123.289 119.950 -0.241 0.000 2.430 619 F HA 0.496 5.024 4.527 0.002 0.000 0.362 619 F C 1.009 176.824 175.800 0.025 0.000 1.103 619 F CA 0.157 58.124 58.000 -0.055 0.000 1.045 619 F CB 0.570 39.550 39.000 -0.034 0.000 1.276 619 F HN 0.644 nan 8.300 nan 0.000 0.444 620 G N 4.614 113.198 108.800 -0.360 0.000 2.179 620 G HA2 -0.407 3.554 3.960 0.002 0.000 0.257 620 G HA3 -0.407 3.554 3.960 0.002 0.000 0.257 620 G C 0.613 175.494 174.900 -0.032 0.000 1.010 620 G CA 0.748 45.711 45.100 -0.229 0.000 0.736 620 G HN 0.691 nan 8.290 nan 0.000 0.513 621 F N -0.146 119.709 119.950 -0.159 0.000 2.179 621 F HA 0.493 5.021 4.527 0.002 0.000 0.292 621 F C 1.348 176.901 175.800 -0.413 0.000 1.089 621 F CA 0.609 58.450 58.000 -0.264 0.000 1.295 621 F CB 0.075 38.882 39.000 -0.322 0.000 1.041 621 F HN 0.091 nan 8.300 nan 0.000 0.487 622 F N 0.835 120.894 119.950 0.181 0.000 2.411 622 F HA 0.205 4.733 4.527 0.002 0.000 0.324 622 F C 1.260 177.044 175.800 -0.026 0.000 1.086 622 F CA -0.705 57.330 58.000 0.060 0.000 1.028 622 F CB 0.330 39.392 39.000 0.102 0.000 1.284 622 F HN -0.061 nan 8.300 nan 0.000 0.501 623 D N -0.936 119.575 120.400 0.185 0.000 2.339 623 D HA 0.119 4.760 4.640 0.002 0.000 0.217 623 D C -0.395 175.927 176.300 0.037 0.000 1.050 623 D CA 0.072 54.107 54.000 0.059 0.000 0.856 623 D CB -0.195 40.617 40.800 0.020 0.000 0.922 623 D HN 0.666 nan 8.370 nan 0.000 0.518 624 K N -2.153 118.288 120.400 0.068 0.000 2.842 624 K HA 0.193 4.514 4.320 0.002 0.000 0.293 624 K C -1.148 175.447 176.600 -0.009 0.000 1.068 624 K CA -1.048 55.239 56.287 -0.000 0.000 0.827 624 K CB -0.185 32.293 32.500 -0.037 0.000 1.524 624 K HN -0.181 nan 8.250 nan 0.000 0.368 625 N N 2.221 120.882 118.700 -0.065 0.000 2.417 625 N HA 0.039 4.780 4.740 0.002 0.000 0.272 625 N C -1.506 173.909 175.510 -0.158 0.000 1.304 625 N CA -1.585 51.410 53.050 -0.092 0.000 0.906 625 N CB 0.493 38.898 38.487 -0.136 0.000 1.135 625 N HN 0.424 nan 8.380 nan 0.000 0.483 626 P HA -0.029 nan 4.420 nan 0.000 0.234 626 P C 0.214 177.397 177.300 -0.195 0.000 1.167 626 P CA 0.533 63.369 63.100 -0.441 0.000 0.763 626 P CB 0.159 31.305 31.700 -0.924 0.000 0.835 627 A N -0.561 122.219 122.820 -0.067 0.000 2.307 627 A HA 0.111 4.432 4.320 0.002 0.000 0.218 627 A C 1.647 179.269 177.584 0.063 0.000 1.228 627 A CA 0.086 52.153 52.037 0.049 0.000 0.857 627 A CB -0.813 18.282 19.000 0.158 0.000 0.897 627 A HN -0.000 nan 8.150 nan 0.000 0.495 628 L N 0.517 121.715 121.223 -0.042 0.000 2.456 628 L HA -0.068 4.273 4.340 0.002 0.000 0.224 628 L C 2.424 179.291 176.870 -0.006 0.000 1.148 628 L CA 2.042 56.866 54.840 -0.027 0.000 0.825 628 L CB -1.286 40.723 42.059 -0.084 0.000 0.937 628 L HN 0.581 nan 8.230 nan 0.000 0.450 629 S N -2.353 113.326 115.700 -0.036 0.000 2.562 629 S HA 0.057 4.528 4.470 0.002 0.000 0.221 629 S C 0.807 175.396 174.600 -0.018 0.000 0.975 629 S CA -0.333 57.839 58.200 -0.046 0.000 0.918 629 S CB -0.412 62.729 63.200 -0.098 0.000 0.772 629 S HN 0.054 nan 8.310 nan 0.000 0.531 630 V N 4.021 123.953 119.914 0.029 0.000 2.583 630 V HA 0.320 4.441 4.120 0.002 0.000 0.287 630 V C -2.096 174.020 176.094 0.036 0.000 1.051 630 V CA -1.954 60.365 62.300 0.032 0.000 1.010 630 V CB 0.395 32.260 31.823 0.071 0.000 0.988 630 V HN 0.254 nan 8.190 nan 0.000 0.478 631 P HA 0.087 nan 4.420 nan 0.000 0.266 631 P C -0.349 176.949 177.300 -0.003 0.000 1.195 631 P CA -0.302 62.801 63.100 0.005 0.000 0.768 631 P CB 0.282 31.979 31.700 -0.004 0.000 0.838 632 Q N 1.169 120.970 119.800 0.002 0.000 2.304 632 Q HA -0.035 4.306 4.340 0.002 0.000 0.301 632 Q C 1.529 177.508 176.000 -0.036 0.000 1.063 632 Q CA 0.615 56.405 55.803 -0.021 0.000 0.947 632 Q CB 0.264 29.002 28.738 0.001 0.000 1.201 632 Q HN 0.634 nan 8.270 nan 0.000 0.389 633 S N 1.390 117.051 115.700 -0.065 0.000 2.371 633 S HA -0.098 4.373 4.470 0.002 0.000 0.224 633 S C 0.461 175.046 174.600 -0.026 0.000 1.029 633 S CA 0.804 58.976 58.200 -0.047 0.000 0.978 633 S CB -0.146 63.017 63.200 -0.062 0.000 0.833 633 S HN 0.729 nan 8.310 nan 0.000 0.466 634 T N 0.000 114.539 114.554 -0.024 0.000 3.816 634 T HA 0.000 4.351 4.350 0.002 0.000 0.228 634 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 634 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 634 T HN 0.000 nan 8.240 nan 0.000 0.658