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 1j9r_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNINFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.604 177.584 0.034 0.000 1.274 4 A CA 0.000 52.076 52.037 0.065 0.000 0.836 4 A CB 0.000 19.059 19.000 0.099 0.000 0.831 5 T N -0.307 114.251 114.554 0.006 0.000 2.788 5 T HA 0.609 4.959 4.350 0.001 0.000 0.280 5 T C 1.548 176.227 174.700 -0.035 0.000 0.984 5 T CA 0.307 62.403 62.100 -0.008 0.000 0.972 5 T CB 1.180 70.042 68.868 -0.010 0.000 1.039 5 T HN 2.008 nan 8.240 nan 0.000 0.530 6 A N 0.734 123.531 122.820 -0.038 0.000 1.908 6 A HA 0.143 4.464 4.320 0.001 0.000 0.218 6 A C 2.641 180.182 177.584 -0.072 0.000 1.181 6 A CA 1.921 53.921 52.037 -0.061 0.000 0.627 6 A CB -1.593 17.381 19.000 -0.043 0.000 0.818 6 A HN 1.215 nan 8.150 nan 0.000 0.445 7 A N -0.098 122.692 122.820 -0.050 0.000 1.902 7 A HA -0.177 4.143 4.320 0.001 0.000 0.217 7 A C 1.903 179.453 177.584 -0.056 0.000 1.181 7 A CA 1.646 53.654 52.037 -0.048 0.000 0.623 7 A CB -0.570 18.410 19.000 -0.032 0.000 0.818 7 A HN 0.644 nan 8.150 nan 0.000 0.443 8 E N -0.270 119.900 120.200 -0.051 0.000 2.110 8 E HA -0.150 4.200 4.350 0.001 0.000 0.193 8 E C 1.866 178.416 176.600 -0.084 0.000 0.988 8 E CA 1.223 57.594 56.400 -0.048 0.000 0.804 8 E CB -0.309 29.376 29.700 -0.024 0.000 0.745 8 E HN 0.718 nan 8.360 nan 0.000 0.458 9 I N 1.179 121.664 120.570 -0.142 0.000 2.202 9 I HA -0.220 3.950 4.170 0.001 0.000 0.242 9 I C 2.541 178.532 176.117 -0.210 0.000 1.091 9 I CA 0.877 62.014 61.300 -0.272 0.000 1.368 9 I CB -0.342 37.392 38.000 -0.442 0.000 1.058 9 I HN 0.059 nan 8.210 nan 0.000 0.410 10 A N 0.673 123.400 122.820 -0.154 0.000 2.076 10 A HA -0.091 4.229 4.320 0.001 0.000 0.220 10 A C 2.329 179.861 177.584 -0.088 0.000 1.160 10 A CA 1.759 53.728 52.037 -0.114 0.000 0.653 10 A CB -0.592 18.357 19.000 -0.086 0.000 0.801 10 A HN 0.469 nan 8.150 nan 0.000 0.455 11 A N -0.879 121.894 122.820 -0.079 0.000 2.178 11 A HA 0.447 4.768 4.320 0.001 0.000 0.211 11 A C 0.856 178.408 177.584 -0.054 0.000 1.157 11 A CA -0.252 51.751 52.037 -0.057 0.000 0.780 11 A CB -0.237 18.737 19.000 -0.044 0.000 0.828 11 A HN 0.421 nan 8.150 nan 0.000 0.476 12 L N 1.779 122.961 121.223 -0.069 0.000 2.439 12 L HA 0.218 4.559 4.340 0.001 0.000 0.269 12 L C -1.860 174.981 176.870 -0.049 0.000 1.179 12 L CA -1.750 53.059 54.840 -0.051 0.000 0.828 12 L CB 0.206 42.233 42.059 -0.054 0.000 1.106 12 L HN 0.159 nan 8.230 nan 0.000 0.467 13 P HA 0.170 nan 4.420 nan 0.000 0.272 13 P C -1.105 176.169 177.300 -0.043 0.000 1.223 13 P CA -0.218 62.859 63.100 -0.037 0.000 0.784 13 P CB 0.734 32.416 31.700 -0.029 0.000 0.923 14 R N 1.116 121.585 120.500 -0.053 0.000 2.732 14 R HA 0.548 4.888 4.340 0.001 0.000 0.278 14 R C -0.073 176.182 176.300 -0.076 0.000 0.976 14 R CA -0.792 55.267 56.100 -0.067 0.000 0.963 14 R CB 1.643 31.898 30.300 -0.074 0.000 1.150 14 R HN 0.507 nan 8.270 nan 0.000 0.478 15 Q N 1.911 121.648 119.800 -0.105 0.000 2.269 15 Q HA 0.239 4.579 4.340 0.001 0.000 0.263 15 Q C -1.465 174.414 176.000 -0.202 0.000 0.983 15 Q CA -0.600 55.129 55.803 -0.123 0.000 0.777 15 Q CB 1.775 30.454 28.738 -0.098 0.000 1.273 15 Q HN 0.381 nan 8.270 nan 0.000 0.440 16 K N 2.435 122.726 120.400 -0.181 0.000 2.297 16 K HA 0.396 4.717 4.320 0.001 0.000 0.286 16 K C -0.942 175.494 176.600 -0.274 0.000 1.053 16 K CA -0.298 55.853 56.287 -0.228 0.000 0.940 16 K CB 1.313 33.728 32.500 -0.142 0.000 1.019 16 K HN 0.371 nan 8.250 nan 0.000 0.475 17 V N 4.319 123.966 119.914 -0.446 0.000 2.547 17 V HA 0.166 4.286 4.120 0.001 0.000 0.299 17 V C -0.214 175.729 176.094 -0.252 0.000 1.040 17 V CA -0.828 61.199 62.300 -0.456 0.000 0.913 17 V CB 1.690 32.965 31.823 -0.912 0.000 0.992 17 V HN 0.758 nan 8.190 nan 0.000 0.449 18 E N 5.469 125.594 120.200 -0.125 0.000 2.109 18 E HA 0.435 4.786 4.350 0.001 0.000 0.278 18 E C -0.959 175.685 176.600 0.074 0.000 0.954 18 E CA -0.615 55.780 56.400 -0.007 0.000 0.779 18 E CB 1.597 31.305 29.700 0.013 0.000 1.093 18 E HN 0.508 nan 8.360 nan 0.000 0.401 19 L N 2.469 123.774 121.223 0.137 0.000 2.397 19 L HA 0.307 4.648 4.340 0.001 0.000 0.271 19 L C 0.502 177.499 176.870 0.211 0.000 1.148 19 L CA -0.925 54.054 54.840 0.231 0.000 0.825 19 L CB 1.124 43.327 42.059 0.240 0.000 1.117 19 L HN 0.491 nan 8.230 nan 0.000 0.456 20 V N -1.662 118.408 119.914 0.259 0.000 2.815 20 V HA 0.494 4.615 4.120 0.001 0.000 0.314 20 V C -0.528 175.716 176.094 0.249 0.000 1.064 20 V CA -1.106 61.328 62.300 0.224 0.000 0.952 20 V CB 1.863 33.823 31.823 0.227 0.000 1.020 20 V HN 0.529 nan 8.190 nan 0.000 0.439 21 D N 3.627 124.166 120.400 0.231 0.000 2.424 21 D HA 0.340 4.980 4.640 0.001 0.000 0.244 21 D C -2.408 174.054 176.300 0.269 0.000 1.134 21 D CA -0.928 53.208 54.000 0.227 0.000 0.881 21 D CB 0.909 41.822 40.800 0.188 0.000 1.191 21 D HN 0.504 nan 8.370 nan 0.000 0.445 22 P HA 0.052 nan 4.420 nan 0.000 0.269 22 P C -1.784 175.509 177.300 -0.011 0.000 1.217 22 P CA -0.825 62.336 63.100 0.102 0.000 0.783 22 P CB 0.207 31.910 31.700 0.005 0.000 0.898 23 P HA 0.016 nan 4.420 nan 0.000 0.245 23 P C -0.289 176.944 177.300 -0.110 0.000 1.212 23 P CA 0.458 63.420 63.100 -0.229 0.000 0.774 23 P CB 0.051 31.515 31.700 -0.394 0.000 0.999 24 F N 0.006 120.063 119.950 0.179 0.000 2.406 24 F HA 0.245 4.773 4.527 0.001 0.000 0.327 24 F C 1.080 176.959 175.800 0.133 0.000 1.153 24 F CA -0.618 57.468 58.000 0.145 0.000 1.218 24 F CB 0.585 39.656 39.000 0.118 0.000 1.215 24 F HN -0.362 nan 8.300 nan 0.000 0.570 25 V N 1.246 121.326 119.914 0.277 0.000 2.604 25 V HA 0.193 4.314 4.120 0.001 0.000 0.305 25 V C 0.020 176.224 176.094 0.182 0.000 1.043 25 V CA -1.082 61.314 62.300 0.161 0.000 0.888 25 V CB 1.373 33.232 31.823 0.060 0.000 0.995 25 V HN 0.799 nan 8.190 nan 0.000 0.429 26 H N 3.020 122.244 119.070 0.257 0.000 2.998 26 H HA 0.359 4.915 4.556 0.001 0.000 0.353 26 H C 0.274 175.796 175.328 0.323 0.000 1.099 26 H CA 0.032 56.227 56.048 0.246 0.000 1.393 26 H CB 0.798 30.703 29.762 0.239 0.000 1.343 26 H HN 0.789 nan 8.280 nan 0.000 0.609 27 A N 3.578 126.627 122.820 0.381 0.000 2.531 27 A HA 0.187 4.507 4.320 0.001 0.000 0.236 27 A C 0.195 178.013 177.584 0.391 0.000 1.062 27 A CA 0.588 52.764 52.037 0.232 0.000 0.760 27 A CB -0.272 18.806 19.000 0.130 0.000 0.995 27 A HN 1.066 nan 8.150 nan 0.000 0.501 28 H N -0.843 118.321 119.070 0.158 0.000 2.887 28 H HA 0.646 5.202 4.556 0.001 0.000 0.290 28 H C -1.132 174.269 175.328 0.120 0.000 1.429 28 H CA -0.286 55.867 56.048 0.174 0.000 1.137 28 H CB 0.643 30.498 29.762 0.156 0.000 1.824 28 H HN 0.913 nan 8.280 nan 0.000 0.520 29 S N -0.071 115.782 115.700 0.255 0.000 2.500 29 S HA 0.221 4.691 4.470 0.001 0.000 0.301 29 S C 0.598 175.375 174.600 0.295 0.000 1.092 29 S CA -0.768 57.514 58.200 0.135 0.000 1.030 29 S CB 2.876 66.128 63.200 0.086 0.000 1.031 29 S HN 0.695 nan 8.310 nan 0.000 0.483 30 Q N 1.129 120.998 119.800 0.114 0.000 2.050 30 Q HA 0.005 4.345 4.340 0.001 0.000 0.202 30 Q C 0.150 176.278 176.000 0.215 0.000 0.980 30 Q CA 1.172 57.037 55.803 0.104 0.000 0.840 30 Q CB -0.114 28.508 28.738 -0.194 0.000 0.898 30 Q HN 0.657 nan 8.270 nan 0.000 0.424 31 V N 1.355 121.324 119.914 0.090 0.000 2.465 31 V HA 0.306 4.426 4.120 0.001 0.000 0.279 31 V C -0.081 175.957 176.094 -0.094 0.000 1.045 31 V CA -0.725 61.594 62.300 0.032 0.000 0.938 31 V CB 1.150 32.958 31.823 -0.024 0.000 0.986 31 V HN 0.249 nan 8.190 nan 0.000 0.467 32 A N 4.269 126.892 122.820 -0.330 0.000 2.561 32 A HA 0.099 4.419 4.320 0.001 0.000 0.251 32 A C 0.541 177.960 177.584 -0.274 0.000 1.062 32 A CA 0.112 51.764 52.037 -0.641 0.000 0.761 32 A CB -0.296 18.398 19.000 -0.511 0.000 0.986 32 A HN 0.882 nan 8.150 nan 0.000 0.510 33 E N 2.249 122.320 120.200 -0.215 0.000 1.856 33 E HA 0.430 4.780 4.350 0.001 0.000 0.263 33 E C 0.773 177.321 176.600 -0.088 0.000 1.137 33 E CA 0.623 56.961 56.400 -0.104 0.000 1.007 33 E CB -0.004 29.662 29.700 -0.056 0.000 1.117 33 E HN 1.211 nan 8.360 nan 0.000 0.438 34 G N 1.437 110.187 108.800 -0.083 0.000 2.566 34 G HA2 -0.113 3.847 3.960 0.001 0.000 0.599 34 G HA3 -0.113 3.847 3.960 0.001 0.000 0.599 34 G C 0.223 175.087 174.900 -0.060 0.000 1.292 34 G CA -0.851 44.214 45.100 -0.059 0.000 0.922 34 G HN 0.571 nan 8.290 nan 0.000 0.514 35 G N -0.221 108.558 108.800 -0.036 0.000 0.000 35 G HA2 0.624 4.585 3.960 0.001 0.000 0.000 35 G HA3 0.624 4.585 3.960 0.001 0.000 0.000 35 G C -2.043 172.851 174.900 -0.010 0.000 0.000 35 G CA -0.240 44.847 45.100 -0.022 0.000 0.000 35 G HN 0.676 nan 8.290 nan 0.000 0.000 36 P HA 0.159 nan 4.420 nan 0.000 0.264 36 P C -0.344 176.994 177.300 0.064 0.000 1.183 36 P CA 0.502 63.632 63.100 0.050 0.000 0.763 36 P CB 0.469 32.220 31.700 0.085 0.000 0.807 37 K N 0.093 120.541 120.400 0.080 0.000 2.469 37 K HA 0.655 4.976 4.320 0.001 0.000 0.268 37 K C -1.496 175.160 176.600 0.094 0.000 1.027 37 K CA -1.133 55.189 56.287 0.058 0.000 0.893 37 K CB 1.055 33.563 32.500 0.012 0.000 1.460 37 K HN -0.033 nan 8.250 nan 0.000 0.449 38 V N 2.128 122.058 119.914 0.026 0.000 2.318 38 V HA 0.178 4.298 4.120 0.001 0.000 0.271 38 V C -0.500 175.563 176.094 -0.051 0.000 1.030 38 V CA -0.805 61.501 62.300 0.010 0.000 0.844 38 V CB 1.111 32.896 31.823 -0.064 0.000 1.015 38 V HN 0.506 nan 8.190 nan 0.000 0.460 39 V N 5.130 125.010 119.914 -0.057 0.000 2.455 39 V HA 0.282 4.402 4.120 0.001 0.000 0.273 39 V C 0.349 176.287 176.094 -0.260 0.000 1.045 39 V CA -0.517 61.680 62.300 -0.173 0.000 0.976 39 V CB 0.774 32.540 31.823 -0.095 0.000 0.993 39 V HN 0.869 nan 8.190 nan 0.000 0.475 40 E N 4.427 124.391 120.200 -0.393 0.000 2.216 40 E HA 0.657 5.008 4.350 0.001 0.000 0.279 40 E C -1.322 174.951 176.600 -0.545 0.000 0.997 40 E CA -0.245 55.966 56.400 -0.315 0.000 0.817 40 E CB 1.574 31.158 29.700 -0.193 0.000 1.096 40 E HN 0.558 nan 8.360 nan 0.000 0.393 41 F N 0.377 120.282 119.950 -0.076 0.000 2.588 41 F HA 0.451 4.979 4.527 0.000 0.000 0.310 41 F C 0.003 175.787 175.800 -0.026 0.000 1.082 41 F CA -0.725 57.239 58.000 -0.060 0.000 0.929 41 F CB 2.560 41.524 39.000 -0.061 0.000 1.254 41 F HN 0.174 nan 8.300 nan 0.000 0.455 42 T N 3.499 118.168 114.554 0.191 0.000 2.881 42 T HA 0.670 5.020 4.350 0.001 0.000 0.290 42 T C -0.763 174.016 174.700 0.132 0.000 1.000 42 T CA -0.647 61.528 62.100 0.126 0.000 0.978 42 T CB 1.337 70.251 68.868 0.076 0.000 0.997 42 T HN 0.425 nan 8.240 nan 0.000 0.443 43 M N 2.770 122.445 119.600 0.125 0.000 2.386 43 M HA 0.507 4.988 4.480 0.001 0.000 0.293 43 M C -1.235 175.146 176.300 0.134 0.000 1.120 43 M CA -0.973 54.411 55.300 0.141 0.000 0.909 43 M CB 2.616 35.315 32.600 0.164 0.000 1.661 43 M HN 0.249 nan 8.290 nan 0.000 0.452 44 V N 4.088 124.070 119.914 0.113 0.000 2.398 44 V HA 0.456 4.576 4.120 0.001 0.000 0.286 44 V C -0.040 176.083 176.094 0.049 0.000 1.026 44 V CA -0.648 61.698 62.300 0.076 0.000 0.868 44 V CB 1.750 33.607 31.823 0.056 0.000 0.982 44 V HN 0.704 nan 8.190 nan 0.000 0.443 45 I N 4.773 125.337 120.570 -0.010 0.000 2.396 45 I HA 0.234 4.404 4.170 0.001 0.000 0.289 45 I C 0.291 176.326 176.117 -0.137 0.000 1.056 45 I CA 0.084 61.291 61.300 -0.156 0.000 1.365 45 I CB 0.467 38.270 38.000 -0.329 0.000 1.407 45 I HN 0.549 nan 8.210 nan 0.000 0.509 46 E N 7.142 127.259 120.200 -0.138 0.000 2.114 46 E HA 0.280 4.630 4.350 0.001 0.000 0.266 46 E C -0.845 175.687 176.600 -0.114 0.000 0.896 46 E CA -0.465 55.883 56.400 -0.087 0.000 0.750 46 E CB 1.480 31.158 29.700 -0.037 0.000 1.121 46 E HN 0.513 nan 8.360 nan 0.000 0.413 47 E N 3.530 123.683 120.200 -0.079 0.000 2.089 47 E HA 0.181 4.531 4.350 0.001 0.000 0.284 47 E C -0.022 176.565 176.600 -0.021 0.000 1.023 47 E CA -0.205 56.160 56.400 -0.058 0.000 0.819 47 E CB 0.830 30.529 29.700 -0.002 0.000 1.076 47 E HN 0.338 nan 8.360 nan 0.000 0.396 48 K N 1.749 122.129 120.400 -0.034 0.000 2.533 48 K HA 0.464 4.784 4.320 0.001 0.000 0.272 48 K C -0.831 175.728 176.600 -0.069 0.000 0.985 48 K CA -1.104 55.164 56.287 -0.031 0.000 0.876 48 K CB 1.743 34.222 32.500 -0.035 0.000 1.452 48 K HN 0.021 nan 8.250 nan 0.000 0.439 49 K N 1.724 122.064 120.400 -0.099 0.000 2.205 49 K HA 0.394 4.715 4.320 0.001 0.000 0.279 49 K C -0.165 176.339 176.600 -0.160 0.000 1.027 49 K CA -0.587 55.583 56.287 -0.195 0.000 0.932 49 K CB 0.749 33.119 32.500 -0.217 0.000 1.032 49 K HN 0.624 nan 8.250 nan 0.000 0.466 50 I N -1.020 119.428 120.570 -0.202 0.000 2.647 50 I HA 0.422 4.593 4.170 0.001 0.000 0.295 50 I C -0.762 175.224 176.117 -0.218 0.000 1.078 50 I CA -1.254 59.942 61.300 -0.172 0.000 1.048 50 I CB 1.975 39.887 38.000 -0.148 0.000 1.239 50 I HN 0.089 nan 8.210 nan 0.000 0.421 51 V N 6.147 125.960 119.914 -0.169 0.000 2.370 51 V HA 0.263 4.384 4.120 0.001 0.000 0.279 51 V C 1.069 177.054 176.094 -0.181 0.000 1.029 51 V CA -0.385 61.810 62.300 -0.176 0.000 0.870 51 V CB 1.301 33.054 31.823 -0.116 0.000 0.984 51 V HN 0.834 nan 8.190 nan 0.000 0.451 52 I N 0.549 120.962 120.570 -0.262 0.000 3.783 52 I HA 0.361 4.531 4.170 0.001 0.000 0.310 52 I C 0.254 176.287 176.117 -0.139 0.000 1.274 52 I CA 0.101 61.260 61.300 -0.236 0.000 1.294 52 I CB 0.337 38.072 38.000 -0.441 0.000 1.051 52 I HN 0.660 nan 8.210 nan 0.000 0.435 53 D N -0.063 120.267 120.400 -0.116 0.000 2.626 53 D HA 0.106 4.746 4.640 0.001 0.000 0.278 53 D C -0.198 176.088 176.300 -0.023 0.000 1.211 53 D CA -0.443 53.541 54.000 -0.028 0.000 0.903 53 D CB 0.614 41.447 40.800 0.056 0.000 1.408 53 D HN 0.062 nan 8.370 nan 0.000 0.454 54 D N -1.010 119.390 120.400 0.000 0.000 2.352 54 D HA 0.136 4.777 4.640 0.001 0.000 0.232 54 D C 1.103 177.410 176.300 0.012 0.000 1.055 54 D CA 0.345 54.345 54.000 0.000 0.000 0.891 54 D CB -0.265 40.538 40.800 0.004 0.000 0.897 54 D HN 0.431 nan 8.370 nan 0.000 0.529 55 A N -0.260 122.577 122.820 0.027 0.000 2.308 55 A HA 0.585 4.906 4.320 0.001 0.000 0.217 55 A C 1.894 179.496 177.584 0.030 0.000 1.216 55 A CA 0.190 52.256 52.037 0.049 0.000 0.864 55 A CB -0.456 18.611 19.000 0.111 0.000 0.902 55 A HN 0.506 nan 8.150 nan 0.000 0.499 56 G N -0.707 108.089 108.800 -0.007 0.000 2.148 56 G HA2 -0.244 3.717 3.960 0.001 0.000 0.254 56 G HA3 -0.244 3.717 3.960 0.001 0.000 0.254 56 G C 0.371 175.237 174.900 -0.057 0.000 0.981 56 G CA 0.403 45.484 45.100 -0.031 0.000 0.670 56 G HN 0.610 nan 8.290 nan 0.000 0.528 57 T N 1.429 115.937 114.554 -0.078 0.000 2.908 57 T HA 0.378 4.728 4.350 0.001 0.000 0.301 57 T C 0.467 175.022 174.700 -0.241 0.000 1.019 57 T CA 0.708 62.712 62.100 -0.160 0.000 1.152 57 T CB 0.948 69.611 68.868 -0.342 0.000 0.966 57 T HN 0.502 nan 8.240 nan 0.000 0.540 58 E N 1.427 121.504 120.200 -0.204 0.000 2.212 58 E HA 0.638 4.988 4.350 0.001 0.000 0.270 58 E C -0.946 175.478 176.600 -0.293 0.000 0.956 58 E CA -0.911 55.341 56.400 -0.246 0.000 0.825 58 E CB 1.866 31.449 29.700 -0.195 0.000 1.167 58 E HN 0.240 nan 8.360 nan 0.000 0.400 59 V N 2.367 122.056 119.914 -0.375 0.000 2.668 59 V HA 0.105 4.225 4.120 0.001 0.000 0.304 59 V C -0.834 175.080 176.094 -0.299 0.000 1.071 59 V CA -0.808 61.270 62.300 -0.370 0.000 0.894 59 V CB 1.775 33.154 31.823 -0.740 0.000 1.008 59 V HN 0.699 nan 8.190 nan 0.000 0.425 60 H N 3.927 122.934 119.070 -0.105 0.000 3.067 60 H HA 0.450 5.006 4.556 0.001 0.000 0.265 60 H C 0.436 175.680 175.328 -0.140 0.000 1.234 60 H CA 0.199 56.200 56.048 -0.079 0.000 1.452 60 H CB 1.098 30.854 29.762 -0.011 0.000 1.527 60 H HN 0.780 nan 8.280 nan 0.000 0.486 61 A N 3.990 126.762 122.820 -0.081 0.000 2.322 61 A HA 0.449 4.769 4.320 0.001 0.000 0.269 61 A C 0.357 177.862 177.584 -0.132 0.000 1.094 61 A CA -0.490 51.491 52.037 -0.092 0.000 0.807 61 A CB 0.526 19.487 19.000 -0.064 0.000 1.047 61 A HN 0.725 nan 8.150 nan 0.000 0.487 62 M N 2.223 121.711 119.600 -0.187 0.000 2.006 62 M HA 0.449 4.929 4.480 0.001 0.000 0.314 62 M C -0.205 175.924 176.300 -0.284 0.000 0.926 62 M CA 0.112 55.240 55.300 -0.287 0.000 0.906 62 M CB 1.520 33.896 32.600 -0.374 0.000 1.422 62 M HN 0.749 nan 8.290 nan 0.000 0.397 63 A N 2.926 125.604 122.820 -0.236 0.000 2.303 63 A HA 0.787 5.107 4.320 0.001 0.000 0.320 63 A C -0.921 176.589 177.584 -0.123 0.000 1.192 63 A CA -0.516 51.438 52.037 -0.137 0.000 0.821 63 A CB 0.486 19.470 19.000 -0.026 0.000 1.188 63 A HN 0.646 nan 8.150 nan 0.000 0.492 64 F N 2.091 122.051 119.950 0.016 0.000 2.543 64 F HA 0.163 4.690 4.527 0.001 0.000 0.375 64 F C 1.450 177.291 175.800 0.067 0.000 1.075 64 F CA 1.239 59.269 58.000 0.050 0.000 1.225 64 F CB 0.284 39.380 39.000 0.159 0.000 1.099 64 F HN 0.854 nan 8.300 nan 0.000 0.561 65 N N 1.986 120.827 118.700 0.235 0.000 2.753 65 N HA -0.226 4.515 4.740 0.001 0.000 0.251 65 N C 0.940 176.522 175.510 0.119 0.000 1.097 65 N CA 1.321 54.472 53.050 0.168 0.000 0.786 65 N CB -1.072 37.532 38.487 0.195 0.000 1.137 65 N HN 1.135 nan 8.380 nan 0.000 0.566 66 G N -2.704 106.145 108.800 0.082 0.000 2.184 66 G HA2 -0.302 3.658 3.960 0.001 0.000 0.264 66 G HA3 -0.302 3.658 3.960 0.001 0.000 0.264 66 G C 0.196 175.130 174.900 0.056 0.000 0.975 66 G CA 1.475 46.605 45.100 0.049 0.000 0.642 66 G HN 1.371 nan 8.290 nan 0.000 0.536 67 T N -3.014 111.595 114.554 0.090 0.000 2.907 67 T HA 0.760 5.111 4.350 0.001 0.000 0.290 67 T C -0.743 174.010 174.700 0.088 0.000 1.066 67 T CA -0.470 61.681 62.100 0.084 0.000 1.012 67 T CB 3.065 71.995 68.868 0.103 0.000 1.184 67 T HN 0.900 nan 8.240 nan 0.000 0.522 68 V N 3.197 123.148 119.914 0.062 0.000 2.488 68 V HA 0.483 4.603 4.120 0.001 0.000 0.293 68 V C -2.218 173.874 176.094 -0.003 0.000 1.027 68 V CA -1.717 60.614 62.300 0.051 0.000 0.862 68 V CB 1.711 33.582 31.823 0.080 0.000 1.008 68 V HN 0.866 nan 8.190 nan 0.000 0.428 69 P HA 0.250 nan 4.420 nan 0.000 0.279 69 P C 0.342 177.715 177.300 0.121 0.000 1.282 69 P CA 0.023 63.130 63.100 0.012 0.000 0.788 69 P CB 1.022 32.688 31.700 -0.058 0.000 1.139 70 G N 0.022 108.930 108.800 0.181 0.000 2.634 70 G HA2 0.330 4.291 3.960 0.001 0.000 0.255 70 G HA3 0.330 4.291 3.960 0.001 0.000 0.255 70 G C -2.269 172.817 174.900 0.310 0.000 1.205 70 G CA -1.057 44.225 45.100 0.304 0.000 0.884 70 G HN 0.429 nan 8.290 nan 0.000 0.549 71 P HA 0.124 nan 4.420 nan 0.000 0.272 71 P C -0.533 176.912 177.300 0.241 0.000 1.230 71 P CA -0.508 62.767 63.100 0.292 0.000 0.788 71 P CB 1.194 33.045 31.700 0.251 0.000 0.949 72 L N 2.620 123.932 121.223 0.149 0.000 2.281 72 L HA 0.303 4.643 4.340 0.001 0.000 0.285 72 L C 0.127 177.010 176.870 0.021 0.000 1.074 72 L CA -0.015 54.776 54.840 -0.081 0.000 0.817 72 L CB -0.101 41.802 42.059 -0.261 0.000 1.168 72 L HN 0.276 nan 8.230 nan 0.000 0.434 73 M N 5.395 124.958 119.600 -0.060 0.000 2.209 73 M HA 0.433 4.914 4.480 0.001 0.000 0.355 73 M C -0.938 175.356 176.300 -0.010 0.000 1.171 73 M CA -0.642 54.547 55.300 -0.185 0.000 1.069 73 M CB 1.620 33.720 32.600 -0.833 0.000 1.622 73 M HN 0.285 nan 8.290 nan 0.000 0.459 74 V N 4.692 124.801 119.914 0.325 0.000 2.409 74 V HA 0.694 4.814 4.120 0.001 0.000 0.291 74 V C -0.115 176.120 176.094 0.234 0.000 1.020 74 V CA -0.681 61.666 62.300 0.077 0.000 0.848 74 V CB 1.511 33.125 31.823 -0.348 0.000 0.990 74 V HN 0.774 nan 8.190 nan 0.000 0.430 75 V N 1.996 121.947 119.914 0.062 0.000 3.105 75 V HA 0.747 4.868 4.120 0.001 0.000 0.311 75 V C -1.063 174.974 176.094 -0.094 0.000 1.287 75 V CA -0.876 61.475 62.300 0.084 0.000 1.066 75 V CB 2.306 34.182 31.823 0.088 0.000 1.105 75 V HN 0.812 nan 8.190 nan 0.000 0.462 76 H N -0.373 118.732 119.070 0.058 0.000 2.670 76 H HA 0.563 5.119 4.556 0.001 0.000 0.361 76 H C -0.252 175.088 175.328 0.020 0.000 1.169 76 H CA -0.290 55.789 56.048 0.052 0.000 1.198 76 H CB 1.362 31.150 29.762 0.044 0.000 1.700 76 H HN 0.911 nan 8.280 nan 0.000 0.542 77 Q N 1.249 121.143 119.800 0.156 0.000 2.269 77 Q HA -0.113 4.228 4.340 0.001 0.000 0.300 77 Q C -0.417 175.593 176.000 0.016 0.000 1.070 77 Q CA 0.659 56.508 55.803 0.076 0.000 0.957 77 Q CB 0.110 28.903 28.738 0.092 0.000 1.131 77 Q HN 0.720 nan 8.270 nan 0.000 0.377 78 D N 1.760 122.118 120.400 -0.071 0.000 3.006 78 D HA -0.160 4.480 4.640 0.001 0.000 0.205 78 D C -0.888 175.263 176.300 -0.248 0.000 1.075 78 D CA 1.161 55.062 54.000 -0.166 0.000 1.000 78 D CB -0.571 40.179 40.800 -0.082 0.000 1.097 78 D HN 0.605 nan 8.370 nan 0.000 0.426 79 D N -1.040 119.259 120.400 -0.168 0.000 2.411 79 D HA 0.331 4.971 4.640 0.001 0.000 0.251 79 D C 0.224 176.328 176.300 -0.325 0.000 1.201 79 D CA 0.095 54.033 54.000 -0.104 0.000 0.996 79 D CB 0.319 41.125 40.800 0.009 0.000 1.101 79 D HN -0.002 nan 8.370 nan 0.000 0.504 80 Y N 0.090 120.307 120.300 -0.139 0.000 2.364 80 Y HA 0.379 4.929 4.550 0.000 0.000 0.340 80 Y C 0.025 175.734 175.900 -0.318 0.000 0.975 80 Y CA -0.772 57.183 58.100 -0.241 0.000 1.089 80 Y CB 1.393 39.752 38.460 -0.168 0.000 1.192 80 Y HN 0.092 nan 8.280 nan 0.000 0.454 81 L N 3.996 124.911 121.223 -0.514 0.000 2.257 81 L HA 0.455 4.795 4.340 0.001 0.000 0.290 81 L C -0.479 176.162 176.870 -0.381 0.000 1.044 81 L CA -0.366 54.182 54.840 -0.487 0.000 0.810 81 L CB 0.775 42.273 42.059 -0.936 0.000 1.193 81 L HN 0.713 nan 8.230 nan 0.000 0.425 82 E N 5.828 125.961 120.200 -0.113 0.000 2.102 82 E HA 0.273 4.623 4.350 0.001 0.000 0.263 82 E C -1.483 175.136 176.600 0.032 0.000 0.894 82 E CA -0.538 55.828 56.400 -0.058 0.000 0.746 82 E CB 1.158 30.829 29.700 -0.049 0.000 1.129 82 E HN 0.551 nan 8.360 nan 0.000 0.416 83 L N 4.540 125.787 121.223 0.040 0.000 2.282 83 L HA 0.456 4.796 4.340 0.001 0.000 0.288 83 L C -0.826 176.106 176.870 0.103 0.000 1.033 83 L CA -0.264 54.645 54.840 0.114 0.000 0.807 83 L CB 1.701 43.851 42.059 0.152 0.000 1.209 83 L HN 0.534 nan 8.230 nan 0.000 0.423 84 T N 6.203 120.817 114.554 0.100 0.000 2.753 84 T HA 0.344 4.694 4.350 0.001 0.000 0.297 84 T C -0.285 174.475 174.700 0.101 0.000 0.981 84 T CA -0.243 61.907 62.100 0.084 0.000 0.956 84 T CB 0.863 69.768 68.868 0.061 0.000 0.936 84 T HN 0.365 nan 8.240 nan 0.000 0.463 85 L N 5.819 127.108 121.223 0.110 0.000 2.282 85 L HA 0.665 5.005 4.340 0.001 0.000 0.288 85 L C -1.015 175.920 176.870 0.109 0.000 1.033 85 L CA -0.445 54.473 54.840 0.129 0.000 0.807 85 L CB 0.645 42.800 42.059 0.160 0.000 1.209 85 L HN 0.584 nan 8.230 nan 0.000 0.423 86 I N 4.492 125.122 120.570 0.101 0.000 2.465 86 I HA 0.368 4.538 4.170 0.001 0.000 0.291 86 I C -0.631 175.529 176.117 0.072 0.000 1.014 86 I CA -0.628 60.719 61.300 0.079 0.000 1.093 86 I CB 1.825 39.864 38.000 0.065 0.000 1.267 86 I HN 0.554 nan 8.210 nan 0.000 0.431 87 N N 8.176 126.922 118.700 0.077 0.000 2.621 87 N HA 0.416 5.157 4.740 0.001 0.000 0.237 87 N C -2.719 172.833 175.510 0.071 0.000 0.997 87 N CA -2.168 50.934 53.050 0.086 0.000 0.918 87 N CB 1.091 39.663 38.487 0.142 0.000 1.122 87 N HN 0.122 nan 8.380 nan 0.000 0.510 88 P HA -0.047 nan 4.420 nan 0.000 0.267 88 P C 0.505 177.833 177.300 0.047 0.000 1.195 88 P CA 0.242 63.368 63.100 0.043 0.000 0.773 88 P CB 0.501 32.221 31.700 0.032 0.000 0.837 89 E N 0.499 120.721 120.200 0.038 0.000 2.347 89 E HA -0.147 4.204 4.350 0.001 0.000 0.196 89 E C 0.916 177.536 176.600 0.034 0.000 1.008 89 E CA 1.353 57.774 56.400 0.035 0.000 0.852 89 E CB -0.823 28.894 29.700 0.028 0.000 0.783 89 E HN 0.472 nan 8.360 nan 0.000 0.505 90 T N -1.363 113.211 114.554 0.033 0.000 3.035 90 T HA -0.015 4.336 4.350 0.001 0.000 0.268 90 T C 0.867 175.590 174.700 0.038 0.000 1.109 90 T CA 0.078 62.197 62.100 0.032 0.000 1.119 90 T CB -0.243 68.641 68.868 0.027 0.000 0.900 90 T HN -0.019 nan 8.240 nan 0.000 0.503 91 N N 1.974 120.703 118.700 0.049 0.000 2.408 91 N HA 0.273 5.013 4.740 0.001 0.000 0.260 91 N C 1.291 176.838 175.510 0.061 0.000 1.242 91 N CA 0.595 53.686 53.050 0.069 0.000 0.959 91 N CB 1.398 39.953 38.487 0.113 0.000 1.201 91 N HN 0.500 nan 8.380 nan 0.000 0.511 92 T N -3.122 111.469 114.554 0.061 0.000 2.975 92 T HA 0.347 4.697 4.350 0.001 0.000 0.261 92 T C 0.624 175.332 174.700 0.012 0.000 0.984 92 T CA -0.056 62.066 62.100 0.036 0.000 0.911 92 T CB 0.006 68.894 68.868 0.033 0.000 1.127 92 T HN 0.195 nan 8.240 nan 0.000 0.514 93 L N 1.306 122.522 121.223 -0.012 0.000 2.332 93 L HA 0.642 4.982 4.340 0.001 0.000 0.269 93 L C 0.102 176.783 176.870 -0.316 0.000 1.016 93 L CA -1.363 53.391 54.840 -0.144 0.000 0.809 93 L CB 1.878 43.818 42.059 -0.199 0.000 1.280 93 L HN 0.171 nan 8.230 nan 0.000 0.447 94 M N 1.382 120.821 119.600 -0.268 0.000 2.235 94 M HA 0.317 4.797 4.480 0.001 0.000 0.351 94 M C -1.111 174.955 176.300 -0.391 0.000 1.178 94 M CA 0.108 55.285 55.300 -0.205 0.000 1.143 94 M CB 0.450 32.999 32.600 -0.084 0.000 1.530 94 M HN 0.498 nan 8.290 nan 0.000 0.461 95 H N 2.351 121.463 119.070 0.071 0.000 2.985 95 H HA 0.618 5.174 4.556 0.001 0.000 0.360 95 H C -1.130 174.238 175.328 0.067 0.000 1.221 95 H CA -0.794 55.295 56.048 0.068 0.000 1.121 95 H CB 1.860 31.636 29.762 0.024 0.000 1.854 95 H HN 0.850 nan 8.280 nan 0.000 0.551 96 N N 0.422 119.264 118.700 0.237 0.000 3.308 96 N HA 0.324 5.065 4.740 0.001 0.000 0.276 96 N C -1.641 174.010 175.510 0.235 0.000 1.533 96 N CA -0.627 52.534 53.050 0.185 0.000 0.878 96 N CB 1.849 40.403 38.487 0.112 0.000 1.566 96 N HN 0.631 nan 8.380 nan 0.000 0.546 97 I N -0.217 120.441 120.570 0.147 0.000 2.722 97 I HA 0.440 4.610 4.170 0.001 0.000 0.295 97 I C -1.589 174.469 176.117 -0.100 0.000 1.161 97 I CA -0.630 60.688 61.300 0.031 0.000 1.032 97 I CB 1.860 39.790 38.000 -0.116 0.000 1.244 97 I HN 0.644 nan 8.210 nan 0.000 0.421 98 N N 6.928 125.462 118.700 -0.277 0.000 2.448 98 N HA 0.378 5.118 4.740 0.001 0.000 0.279 98 N C -1.948 173.340 175.510 -0.370 0.000 1.025 98 N CA -0.276 52.614 53.050 -0.265 0.000 0.898 98 N CB 0.991 39.263 38.487 -0.358 0.000 1.303 98 N HN 0.326 nan 8.380 nan 0.000 0.495 99 F N 2.867 122.680 119.950 -0.228 0.000 2.371 99 F HA 0.308 4.836 4.527 0.001 0.000 0.363 99 F C 1.875 177.563 175.800 -0.187 0.000 1.122 99 F CA -0.521 57.320 58.000 -0.265 0.000 1.129 99 F CB 0.932 39.594 39.000 -0.562 0.000 1.173 99 F HN 0.584 nan 8.300 nan 0.000 0.489 100 H N 1.910 120.983 119.070 0.006 0.000 2.489 100 H HA -0.112 4.444 4.556 0.001 0.000 0.293 100 H C 1.872 177.121 175.328 -0.131 0.000 1.066 100 H CA 0.617 56.688 56.048 0.038 0.000 1.305 100 H CB 0.466 30.358 29.762 0.216 0.000 1.386 100 H HN 0.744 nan 8.280 nan 0.000 0.551 101 A N 0.929 123.563 122.820 -0.310 0.000 2.169 101 A HA 0.296 4.616 4.320 0.001 0.000 0.212 101 A C 1.347 178.483 177.584 -0.746 0.000 1.153 101 A CA 0.464 51.849 52.037 -1.087 0.000 0.756 101 A CB 0.004 18.380 19.000 -1.040 0.000 0.813 101 A HN 0.314 nan 8.150 nan 0.000 0.471 102 A N -0.686 121.682 122.820 -0.753 0.000 2.279 102 A HA 0.612 4.933 4.320 0.001 0.000 0.303 102 A C -0.008 177.374 177.584 -0.336 0.000 1.108 102 A CA -0.165 51.400 52.037 -0.786 0.000 0.830 102 A CB 0.394 18.664 19.000 -1.216 0.000 1.106 102 A HN 0.161 nan 8.150 nan 0.000 0.493 103 T N 0.697 115.127 114.554 -0.206 0.000 2.791 103 T HA 0.674 5.024 4.350 0.001 0.000 0.288 103 T C 0.034 174.698 174.700 -0.059 0.000 0.999 103 T CA 0.509 62.549 62.100 -0.100 0.000 0.952 103 T CB 0.852 69.686 68.868 -0.056 0.000 0.938 103 T HN 2.125 nan 8.240 nan 0.000 0.444 104 G N 1.890 110.663 108.800 -0.046 0.000 2.525 104 G HA2 0.436 4.396 3.960 0.001 0.000 0.685 104 G HA3 0.436 4.396 3.960 0.001 0.000 0.685 104 G C 0.107 174.998 174.900 -0.014 0.000 1.285 104 G CA -0.355 44.734 45.100 -0.019 0.000 0.849 104 G HN 1.686 nan 8.290 nan 0.000 0.653 105 A N 0.212 123.033 122.820 0.002 0.000 2.511 105 A HA 0.094 4.415 4.320 0.001 0.000 0.297 105 A C 1.513 179.102 177.584 0.009 0.000 1.476 105 A CA 1.673 53.716 52.037 0.011 0.000 0.757 105 A CB -1.827 17.186 19.000 0.021 0.000 1.072 105 A HN 2.534 nan 8.150 nan 0.000 0.413 106 L N -3.385 117.840 121.223 0.005 0.000 3.737 106 L HA -0.283 4.057 4.340 0.001 0.000 0.418 106 L C 1.591 178.460 176.870 -0.001 0.000 1.216 106 L CA 0.799 55.644 54.840 0.009 0.000 0.915 106 L CB -2.031 40.041 42.059 0.022 0.000 1.834 106 L HN 2.375 nan 8.230 nan 0.000 0.943 107 G N -1.663 107.123 108.800 -0.024 0.000 2.148 107 G HA2 0.032 3.992 3.960 0.001 0.000 0.254 107 G HA3 0.032 3.992 3.960 0.001 0.000 0.254 107 G C 1.109 175.998 174.900 -0.018 0.000 0.981 107 G CA 0.681 45.750 45.100 -0.051 0.000 0.670 107 G HN 1.841 nan 8.290 nan 0.000 0.528 108 G N -1.919 106.888 108.800 0.012 0.000 2.218 108 G HA2 0.127 4.087 3.960 0.001 0.000 0.216 108 G HA3 0.127 4.087 3.960 0.001 0.000 0.216 108 G C 1.884 176.824 174.900 0.067 0.000 0.994 108 G CA 1.063 46.203 45.100 0.068 0.000 0.637 108 G HN 1.831 nan 8.290 nan 0.000 0.505 109 G N 0.805 109.626 108.800 0.035 0.000 2.432 109 G HA2 0.235 4.196 3.960 0.001 0.000 0.219 109 G HA3 0.235 4.196 3.960 0.001 0.000 0.219 109 G C 1.647 176.573 174.900 0.043 0.000 1.135 109 G CA 1.662 46.784 45.100 0.036 0.000 0.767 109 G HN 1.460 nan 8.290 nan 0.000 0.550 110 G N -0.007 108.815 108.800 0.037 0.000 2.744 110 G HA2 0.168 4.128 3.960 0.001 0.000 0.211 110 G HA3 0.168 4.128 3.960 0.001 0.000 0.211 110 G C 1.311 176.234 174.900 0.039 0.000 1.143 110 G CA 0.156 45.276 45.100 0.034 0.000 0.788 110 G HN 0.441 nan 8.290 nan 0.000 0.534 111 L N 0.288 121.541 121.223 0.050 0.000 2.858 111 L HA 0.202 4.543 4.340 0.001 0.000 0.251 111 L C 1.656 178.566 176.870 0.067 0.000 1.149 111 L CA 0.685 55.557 54.840 0.054 0.000 0.955 111 L CB 0.752 42.846 42.059 0.057 0.000 1.289 111 L HN 0.208 nan 8.230 nan 0.000 0.542 112 T N -4.853 109.747 114.554 0.076 0.000 3.252 112 T HA 0.216 4.567 4.350 0.001 0.000 0.286 112 T C 0.359 175.114 174.700 0.091 0.000 1.013 112 T CA -0.392 61.764 62.100 0.092 0.000 0.914 112 T CB -0.028 68.912 68.868 0.120 0.000 1.131 112 T HN 0.043 nan 8.240 nan 0.000 0.529 113 E N 2.540 122.782 120.200 0.070 0.000 2.292 113 E HA 0.297 4.647 4.350 0.001 0.000 0.265 113 E C -0.026 176.611 176.600 0.063 0.000 1.093 113 E CA -0.100 56.337 56.400 0.063 0.000 0.922 113 E CB 0.311 30.035 29.700 0.040 0.000 1.001 113 E HN 0.696 nan 8.360 nan 0.000 0.444 114 I N 0.693 121.311 120.570 0.080 0.000 2.498 114 I HA 0.407 4.577 4.170 0.001 0.000 0.290 114 I C -0.285 175.874 176.117 0.069 0.000 1.032 114 I CA -0.954 60.392 61.300 0.076 0.000 1.073 114 I CB 1.656 39.713 38.000 0.094 0.000 1.251 114 I HN 0.202 nan 8.210 nan 0.000 0.426 115 N N 5.434 124.163 118.700 0.048 0.000 2.408 115 N HA 0.384 5.124 4.740 0.001 0.000 0.260 115 N C -2.566 172.975 175.510 0.053 0.000 1.242 115 N CA -1.408 51.663 53.050 0.035 0.000 0.959 115 N CB 0.744 39.244 38.487 0.022 0.000 1.201 115 N HN 0.418 nan 8.380 nan 0.000 0.511 116 P HA 0.029 nan 4.420 nan 0.000 0.264 116 P C 0.297 177.624 177.300 0.046 0.000 1.193 116 P CA 0.887 64.022 63.100 0.058 0.000 0.763 116 P CB 0.420 32.148 31.700 0.048 0.000 0.810 117 G N 1.549 110.378 108.800 0.048 0.000 2.144 117 G HA2 -0.178 3.783 3.960 0.001 0.000 0.218 117 G HA3 -0.178 3.783 3.960 0.001 0.000 0.218 117 G C -0.108 174.816 174.900 0.040 0.000 0.988 117 G CA -0.371 44.752 45.100 0.039 0.000 0.659 117 G HN 0.531 nan 8.290 nan 0.000 0.522 118 E N -0.336 119.893 120.200 0.049 0.000 2.378 118 E HA 0.697 5.048 4.350 0.001 0.000 0.265 118 E C -0.063 176.572 176.600 0.058 0.000 0.932 118 E CA -0.889 55.540 56.400 0.049 0.000 0.795 118 E CB 1.790 31.519 29.700 0.049 0.000 1.296 118 E HN 0.459 nan 8.360 nan 0.000 0.438 119 K N -0.591 119.842 120.400 0.055 0.000 2.522 119 K HA 0.739 5.059 4.320 0.001 0.000 0.275 119 K C -1.105 175.532 176.600 0.061 0.000 1.006 119 K CA -0.779 55.545 56.287 0.062 0.000 0.890 119 K CB 2.403 34.935 32.500 0.054 0.000 1.475 119 K HN 0.419 nan 8.250 nan 0.000 0.441 120 T N 0.142 114.738 114.554 0.070 0.000 2.840 120 T HA 0.522 4.873 4.350 0.001 0.000 0.317 120 T C -1.797 172.945 174.700 0.071 0.000 1.401 120 T CA -0.809 61.331 62.100 0.067 0.000 1.028 120 T CB 1.047 69.961 68.868 0.076 0.000 1.317 120 T HN 0.573 nan 8.240 nan 0.000 0.495 121 I N 3.695 124.301 120.570 0.061 0.000 2.439 121 I HA 0.521 4.691 4.170 0.001 0.000 0.285 121 I C -1.091 175.063 176.117 0.062 0.000 1.021 121 I CA -0.912 60.422 61.300 0.057 0.000 1.091 121 I CB 1.785 39.805 38.000 0.034 0.000 1.242 121 I HN 0.434 nan 8.210 nan 0.000 0.439 122 L N 7.435 128.707 121.223 0.081 0.000 2.329 122 L HA 0.637 4.977 4.340 0.001 0.000 0.279 122 L C -0.639 176.267 176.870 0.060 0.000 1.014 122 L CA -0.191 54.706 54.840 0.094 0.000 0.814 122 L CB 1.584 43.737 42.059 0.156 0.000 1.257 122 L HN 0.609 nan 8.230 nan 0.000 0.424 123 R N 4.614 125.150 120.500 0.060 0.000 2.532 123 R HA 0.594 4.934 4.340 0.001 0.000 0.297 123 R C -1.905 174.455 176.300 0.098 0.000 0.984 123 R CA -0.544 55.563 56.100 0.011 0.000 0.884 123 R CB 1.183 31.484 30.300 0.001 0.000 1.182 123 R HN 0.670 nan 8.270 nan 0.000 0.442 124 F N 0.918 120.832 119.950 -0.060 0.000 2.603 124 F HA 0.541 5.068 4.527 0.000 0.000 0.317 124 F C -1.202 174.538 175.800 -0.101 0.000 1.066 124 F CA -1.268 56.686 58.000 -0.077 0.000 0.941 124 F CB 1.345 40.234 39.000 -0.185 0.000 1.291 124 F HN 0.271 nan 8.300 nan 0.000 0.472 125 K N 2.141 122.583 120.400 0.070 0.000 2.248 125 K HA 0.656 4.976 4.320 0.001 0.000 0.281 125 K C -0.350 176.202 176.600 -0.079 0.000 1.054 125 K CA -0.602 55.505 56.287 -0.300 0.000 0.903 125 K CB 1.174 33.474 32.500 -0.332 0.000 1.077 125 K HN 0.933 nan 8.250 nan 0.000 0.474 126 A N 3.991 126.684 122.820 -0.212 0.000 3.026 126 A HA 0.036 4.356 4.320 0.001 0.000 0.272 126 A C 1.141 178.680 177.584 -0.077 0.000 1.782 126 A CA -0.142 51.860 52.037 -0.059 0.000 1.451 126 A CB -0.825 18.113 19.000 -0.103 0.000 1.081 126 A HN 0.919 nan 8.150 nan 0.000 0.611 127 T N -1.575 112.940 114.554 -0.065 0.000 3.035 127 T HA 0.046 4.396 4.350 0.001 0.000 0.268 127 T C 0.646 175.350 174.700 0.007 0.000 1.109 127 T CA 0.923 62.997 62.100 -0.043 0.000 1.119 127 T CB -0.207 68.638 68.868 -0.038 0.000 0.900 127 T HN 0.510 nan 8.240 nan 0.000 0.503 128 K N 2.749 123.161 120.400 0.020 0.000 2.323 128 K HA 0.431 4.751 4.320 0.001 0.000 0.259 128 K C -2.969 173.781 176.600 0.250 0.000 0.947 128 K CA -2.466 53.901 56.287 0.133 0.000 0.819 128 K CB 2.131 34.746 32.500 0.193 0.000 1.109 128 K HN 0.117 nan 8.250 nan 0.000 0.429 129 P HA 0.274 nan 4.420 nan 0.000 0.280 129 P C -0.172 177.158 177.300 0.051 0.000 1.244 129 P CA 0.068 63.322 63.100 0.258 0.000 0.784 129 P CB 1.526 33.391 31.700 0.275 0.000 0.913 130 G N 1.238 109.918 108.800 -0.201 0.000 2.369 130 G HA2 0.260 4.221 3.960 0.001 0.000 0.293 130 G HA3 0.260 4.221 3.960 0.001 0.000 0.293 130 G C -1.108 173.366 174.900 -0.709 0.000 1.301 130 G CA -0.357 43.987 45.100 -1.261 0.000 0.913 130 G HN 0.491 nan 8.290 nan 0.000 0.540 131 V N -1.910 117.506 119.914 -0.830 0.000 2.481 131 V HA 0.906 5.026 4.120 0.001 0.000 0.286 131 V C -0.417 175.388 176.094 -0.481 0.000 1.042 131 V CA -0.871 61.208 62.300 -0.368 0.000 0.928 131 V CB 0.765 32.449 31.823 -0.232 0.000 0.986 131 V HN 0.766 nan 8.190 nan 0.000 0.462 132 F N 1.779 121.689 119.950 -0.066 0.000 2.576 132 F HA 0.688 5.215 4.527 0.001 0.000 0.313 132 F C 0.095 175.882 175.800 -0.020 0.000 1.078 132 F CA -1.067 56.939 58.000 0.009 0.000 0.921 132 F CB 2.267 41.309 39.000 0.069 0.000 1.232 132 F HN 0.386 nan 8.300 nan 0.000 0.459 133 V N 2.254 122.250 119.914 0.138 0.000 2.732 133 V HA 0.242 4.363 4.120 0.001 0.000 0.297 133 V C -0.956 174.988 176.094 -0.249 0.000 1.060 133 V CA -0.384 61.835 62.300 -0.135 0.000 1.038 133 V CB 1.140 32.830 31.823 -0.221 0.000 1.003 133 V HN 0.633 nan 8.190 nan 0.000 0.481 134 Y N 2.881 122.993 120.300 -0.314 0.000 2.492 134 Y HA 0.864 5.415 4.550 0.001 0.000 0.346 134 Y C -0.711 174.986 175.900 -0.338 0.000 0.997 134 Y CA -1.510 56.272 58.100 -0.529 0.000 1.025 134 Y CB 1.289 39.240 38.460 -0.848 0.000 1.263 134 Y HN 0.877 nan 8.280 nan 0.000 0.454 135 H N 0.601 119.624 119.070 -0.078 0.000 3.003 135 H HA 0.526 5.082 4.556 0.001 0.000 0.327 135 H C -1.515 173.953 175.328 0.234 0.000 1.353 135 H CA -1.471 54.654 56.048 0.128 0.000 1.142 135 H CB 0.799 30.575 29.762 0.023 0.000 1.864 135 H HN 1.113 nan 8.280 nan 0.000 0.529 136 C N 1.696 121.299 119.300 0.506 0.000 2.604 136 C HA 0.819 5.280 4.460 0.001 0.000 0.396 136 C C 0.537 175.728 174.990 0.335 0.000 1.282 136 C CA 0.645 59.875 59.018 0.353 0.000 2.292 136 C CB -0.793 27.126 27.740 0.298 0.000 2.633 136 C HN 1.011 nan 8.230 nan 0.000 0.620 137 A N 5.961 128.885 122.820 0.173 0.000 3.005 137 A HA 0.536 4.856 4.320 0.001 0.000 0.308 137 A C -2.964 174.640 177.584 0.033 0.000 1.173 137 A CA -0.674 51.451 52.037 0.148 0.000 0.796 137 A CB 0.408 19.526 19.000 0.196 0.000 1.325 137 A HN 0.698 nan 8.150 nan 0.000 0.467 138 P HA 0.363 nan 4.420 nan 0.000 0.280 138 P C -2.593 174.675 177.300 -0.054 0.000 1.386 138 P CA -1.125 61.905 63.100 -0.116 0.000 0.899 138 P CB 0.361 31.867 31.700 -0.324 0.000 1.098 139 P HA -0.071 nan 4.420 nan 0.000 0.255 139 P C 1.139 178.441 177.300 0.002 0.000 1.151 139 P CA 1.732 64.837 63.100 0.007 0.000 0.767 139 P CB -0.120 31.585 31.700 0.009 0.000 0.736 140 G N 3.039 111.852 108.800 0.020 0.000 2.278 140 G HA2 -0.226 3.735 3.960 0.001 0.000 0.210 140 G HA3 -0.226 3.735 3.960 0.001 0.000 0.210 140 G C 0.354 175.291 174.900 0.061 0.000 1.000 140 G CA 0.089 45.203 45.100 0.023 0.000 0.635 140 G HN 0.508 nan 8.290 nan 0.000 0.495 141 M N 1.215 120.865 119.600 0.085 0.000 3.859 141 M HA 0.282 4.762 4.480 0.001 0.000 0.494 141 M C 1.503 177.938 176.300 0.226 0.000 1.804 141 M CA -0.223 55.213 55.300 0.226 0.000 0.670 141 M CB 1.156 33.946 32.600 0.316 0.000 1.466 141 M HN 0.011 nan 8.290 nan 0.000 0.548 142 V N 1.926 121.918 119.914 0.130 0.000 2.215 142 V HA -0.198 3.923 4.120 0.001 0.000 0.246 142 V C -0.156 176.036 176.094 0.164 0.000 1.047 142 V CA 2.328 64.699 62.300 0.118 0.000 0.999 142 V CB -1.905 29.980 31.823 0.104 0.000 0.635 142 V HN 0.372 nan 8.190 nan 0.000 0.450 143 P HA -0.261 nan 4.420 nan 0.000 0.217 143 P C 1.492 178.923 177.300 0.217 0.000 1.151 143 P CA 2.402 65.571 63.100 0.114 0.000 0.849 143 P CB -0.240 31.492 31.700 0.054 0.000 0.787 144 W N 1.407 122.778 121.300 0.120 0.000 2.332 144 W HA -0.193 4.468 4.660 0.000 0.000 0.321 144 W C 2.666 179.345 176.519 0.266 0.000 1.219 144 W CA 1.842 59.300 57.345 0.189 0.000 1.277 144 W CB -1.560 28.091 29.460 0.320 0.000 1.161 144 W HN 0.101 nan 8.180 nan 0.000 0.476 145 H N -1.205 117.829 119.070 -0.060 0.000 2.321 145 H HA -0.177 4.379 4.556 0.001 0.000 0.300 145 H C 2.154 177.423 175.328 -0.098 0.000 1.087 145 H CA 1.924 57.831 56.048 -0.234 0.000 1.319 145 H CB -0.525 29.196 29.762 -0.068 0.000 1.379 145 H HN 0.006 nan 8.280 nan 0.000 0.501 146 V N 1.318 121.315 119.914 0.138 0.000 2.332 146 V HA -0.211 3.910 4.120 0.001 0.000 0.248 146 V C 2.514 178.632 176.094 0.040 0.000 1.055 146 V CA 1.819 64.157 62.300 0.065 0.000 1.038 146 V CB -0.511 31.296 31.823 -0.027 0.000 0.651 146 V HN 0.404 nan 8.190 nan 0.000 0.450 147 V N -3.019 116.944 119.914 0.083 0.000 3.636 147 V HA 0.210 4.330 4.120 0.001 0.000 0.279 147 V C 1.300 177.532 176.094 0.230 0.000 1.263 147 V CA 1.090 63.480 62.300 0.150 0.000 1.182 147 V CB -0.075 31.918 31.823 0.283 0.000 0.955 147 V HN 0.381 nan 8.190 nan 0.000 0.443 148 S N 0.680 116.442 115.700 0.104 0.000 2.593 148 S HA 0.545 5.015 4.470 0.001 0.000 0.236 148 S C 1.506 176.197 174.600 0.152 0.000 0.991 148 S CA 0.501 58.763 58.200 0.102 0.000 0.963 148 S CB 0.615 63.651 63.200 -0.275 0.000 0.865 148 S HN 1.250 nan 8.310 nan 0.000 0.488 149 G N 1.803 110.677 108.800 0.124 0.000 2.159 149 G HA2 -0.252 3.708 3.960 0.001 0.000 0.227 149 G HA3 -0.252 3.708 3.960 0.001 0.000 0.227 149 G C 0.186 175.109 174.900 0.039 0.000 0.986 149 G CA 0.077 45.222 45.100 0.075 0.000 0.651 149 G HN 0.474 nan 8.290 nan 0.000 0.523 150 M N 1.713 121.324 119.600 0.019 0.000 3.422 150 M HA 0.449 4.929 4.480 0.001 0.000 0.248 150 M C 0.223 176.704 176.300 0.303 0.000 1.433 150 M CA 0.129 55.453 55.300 0.040 0.000 1.592 150 M CB -0.603 31.936 32.600 -0.102 0.000 1.078 150 M HN 0.575 nan 8.290 nan 0.000 0.578 151 N N 0.253 119.125 118.700 0.286 0.000 2.859 151 N HA 0.865 5.605 4.740 0.001 0.000 0.250 151 N C -0.835 174.569 175.510 -0.177 0.000 1.341 151 N CA -0.815 52.303 53.050 0.112 0.000 0.881 151 N CB 1.209 39.713 38.487 0.029 0.000 1.516 151 N HN 0.213 nan 8.380 nan 0.000 0.503 152 G N -0.806 107.525 108.800 -0.782 0.000 2.694 152 G HA2 0.923 4.884 3.960 0.001 0.000 0.246 152 G HA3 0.923 4.884 3.960 0.001 0.000 0.246 152 G C -1.736 172.584 174.900 -0.966 0.000 1.205 152 G CA -0.213 44.352 45.100 -0.893 0.000 0.891 152 G HN 1.192 nan 8.290 nan 0.000 0.515 153 A N -1.123 121.192 122.820 -0.841 0.000 2.586 153 A HA 0.821 5.142 4.320 0.001 0.000 0.290 153 A C -1.246 176.297 177.584 -0.069 0.000 1.086 153 A CA 0.009 51.825 52.037 -0.369 0.000 0.665 153 A CB 0.985 19.753 19.000 -0.386 0.000 1.279 153 A HN 2.042 nan 8.150 nan 0.000 0.423 154 I N -2.172 118.434 120.570 0.059 0.000 3.074 154 I HA 0.868 5.039 4.170 0.001 0.000 0.310 154 I C -0.868 175.273 176.117 0.040 0.000 1.153 154 I CA -1.122 60.216 61.300 0.063 0.000 0.993 154 I CB 2.329 40.439 38.000 0.184 0.000 1.237 154 I HN 0.829 nan 8.210 nan 0.000 0.443 155 M N 4.156 123.756 119.600 0.001 0.000 2.259 155 M HA 0.598 5.079 4.480 0.001 0.000 0.304 155 M C -1.952 174.387 176.300 0.065 0.000 1.019 155 M CA -0.689 54.626 55.300 0.026 0.000 0.922 155 M CB 2.011 34.580 32.600 -0.051 0.000 1.600 155 M HN 0.529 nan 8.290 nan 0.000 0.433 156 V N 6.705 126.717 119.914 0.164 0.000 2.257 156 V HA 0.334 4.454 4.120 0.001 0.000 0.269 156 V C -0.076 176.146 176.094 0.213 0.000 1.040 156 V CA -0.591 61.796 62.300 0.145 0.000 0.813 156 V CB 0.661 32.601 31.823 0.194 0.000 1.065 156 V HN 0.832 nan 8.190 nan 0.000 0.457 157 L N 6.298 127.549 121.223 0.047 0.000 2.452 157 L HA 0.309 4.650 4.340 0.001 0.000 0.267 157 L C -2.065 174.875 176.870 0.117 0.000 1.188 157 L CA -1.428 53.428 54.840 0.027 0.000 0.821 157 L CB 0.591 42.527 42.059 -0.205 0.000 1.102 157 L HN 0.342 nan 8.230 nan 0.000 0.470 158 P HA 0.107 nan 4.420 nan 0.000 0.272 158 P C -0.016 177.401 177.300 0.195 0.000 1.230 158 P CA -0.477 62.699 63.100 0.126 0.000 0.788 158 P CB 0.529 32.265 31.700 0.061 0.000 0.949 159 R N 2.124 122.711 120.500 0.145 0.000 2.105 159 R HA -0.138 4.203 4.340 0.001 0.000 0.239 159 R C 1.381 177.723 176.300 0.071 0.000 1.135 159 R CA 1.482 57.641 56.100 0.099 0.000 0.967 159 R CB -0.875 29.441 30.300 0.026 0.000 0.861 159 R HN 0.632 nan 8.270 nan 0.000 0.442 160 E N 0.759 121.010 120.200 0.085 0.000 2.437 160 E HA 0.130 4.481 4.350 0.001 0.000 0.189 160 E C 0.584 177.301 176.600 0.196 0.000 1.054 160 E CA 0.518 56.987 56.400 0.115 0.000 0.874 160 E CB -0.254 29.503 29.700 0.095 0.000 1.011 160 E HN 0.261 nan 8.360 nan 0.000 0.474 161 G N 1.022 109.900 108.800 0.131 0.000 2.741 161 G HA2 -0.249 3.711 3.960 0.001 0.000 0.222 161 G HA3 -0.249 3.711 3.960 0.001 0.000 0.222 161 G C -0.512 174.375 174.900 -0.023 0.000 1.364 161 G CA -0.235 44.877 45.100 0.020 0.000 0.866 161 G HN 0.236 nan 8.290 nan 0.000 0.555 162 L N 0.643 121.733 121.223 -0.222 0.000 2.395 162 L HA 0.686 5.026 4.340 0.001 0.000 0.269 162 L C 0.503 177.172 176.870 -0.334 0.000 1.133 162 L CA -0.583 54.088 54.840 -0.282 0.000 0.812 162 L CB 1.227 43.063 42.059 -0.372 0.000 1.125 162 L HN 0.704 nan 8.230 nan 0.000 0.452 163 H N -1.206 117.799 119.070 -0.109 0.000 2.980 163 H HA 0.316 4.872 4.556 0.001 0.000 0.367 163 H C -0.908 174.402 175.328 -0.030 0.000 1.206 163 H CA -1.061 54.934 56.048 -0.089 0.000 1.126 163 H CB 1.226 30.955 29.762 -0.055 0.000 1.838 163 H HN 0.603 nan 8.280 nan 0.000 0.552 164 D N -0.277 120.086 120.400 -0.061 0.000 2.440 164 D HA 0.146 4.787 4.640 0.001 0.000 0.269 164 D C 1.628 177.950 176.300 0.036 0.000 1.249 164 D CA -0.213 53.705 54.000 -0.136 0.000 1.055 164 D CB -0.077 40.568 40.800 -0.259 0.000 1.104 164 D HN 0.640 nan 8.370 nan 0.000 0.561 165 G N -1.242 107.580 108.800 0.037 0.000 2.471 165 G HA2 -0.202 3.758 3.960 0.001 0.000 0.219 165 G HA3 -0.202 3.758 3.960 0.001 0.000 0.219 165 G C 1.024 175.949 174.900 0.041 0.000 1.125 165 G CA 0.407 45.537 45.100 0.050 0.000 0.775 165 G HN 0.350 nan 8.290 nan 0.000 0.548 166 K N -0.367 120.053 120.400 0.033 0.000 2.387 166 K HA 0.379 4.699 4.320 0.001 0.000 0.198 166 K C 1.458 178.075 176.600 0.027 0.000 1.022 166 K CA 0.467 56.769 56.287 0.025 0.000 1.128 166 K CB 0.552 33.063 32.500 0.020 0.000 0.853 166 K HN 0.228 nan 8.250 nan 0.000 0.523 167 G N 0.543 109.371 108.800 0.047 0.000 2.175 167 G HA2 -0.253 3.707 3.960 0.001 0.000 0.244 167 G HA3 -0.253 3.707 3.960 0.001 0.000 0.244 167 G C -0.253 174.739 174.900 0.153 0.000 0.982 167 G CA -0.266 44.876 45.100 0.071 0.000 0.641 167 G HN 0.098 nan 8.290 nan 0.000 0.527 168 K N 1.122 121.555 120.400 0.055 0.000 2.350 168 K HA 0.613 4.933 4.320 0.001 0.000 0.279 168 K C 0.784 177.315 176.600 -0.115 0.000 1.027 168 K CA 0.391 56.670 56.287 -0.013 0.000 0.969 168 K CB 0.923 33.385 32.500 -0.063 0.000 0.954 168 K HN 0.802 nan 8.250 nan 0.000 0.474 169 A N 3.780 126.474 122.820 -0.210 0.000 2.477 169 A HA 0.281 4.602 4.320 0.001 0.000 0.246 169 A C -0.110 177.225 177.584 -0.416 0.000 1.078 169 A CA -0.242 51.502 52.037 -0.488 0.000 0.770 169 A CB -0.111 18.662 19.000 -0.379 0.000 1.011 169 A HN 0.632 nan 8.150 nan 0.000 0.494 170 L N 3.047 123.975 121.223 -0.491 0.000 2.318 170 L HA 0.365 4.706 4.340 0.001 0.000 0.277 170 L C -0.355 176.374 176.870 -0.234 0.000 1.008 170 L CA -0.168 54.355 54.840 -0.529 0.000 0.846 170 L CB 1.786 43.361 42.059 -0.807 0.000 1.220 170 L HN 0.700 nan 8.230 nan 0.000 0.423 171 T N 1.789 116.317 114.554 -0.042 0.000 2.786 171 T HA 0.444 4.794 4.350 0.001 0.000 0.283 171 T C -0.563 174.284 174.700 0.246 0.000 0.992 171 T CA -0.437 61.660 62.100 -0.005 0.000 0.954 171 T CB 0.589 69.396 68.868 -0.102 0.000 0.934 171 T HN 0.288 nan 8.240 nan 0.000 0.440 172 Y N 0.718 121.179 120.300 0.268 0.000 2.335 172 Y HA 0.555 5.105 4.550 0.001 0.000 0.323 172 Y C 0.643 176.550 175.900 0.011 0.000 1.224 172 Y CA -1.241 56.914 58.100 0.091 0.000 1.241 172 Y CB 0.625 39.086 38.460 0.002 0.000 1.235 172 Y HN 0.412 nan 8.280 nan 0.000 0.492 173 D N 1.230 121.721 120.400 0.152 0.000 2.216 173 D HA 0.044 4.685 4.640 0.001 0.000 0.208 173 D C -0.175 176.201 176.300 0.128 0.000 0.960 173 D CA 1.053 55.102 54.000 0.081 0.000 0.861 173 D CB 0.349 41.178 40.800 0.047 0.000 0.985 173 D HN 0.590 nan 8.370 nan 0.000 0.493 174 K N 0.142 120.632 120.400 0.150 0.000 2.443 174 K HA 0.644 4.965 4.320 0.001 0.000 0.251 174 K C -0.848 175.704 176.600 -0.079 0.000 0.972 174 K CA -0.701 55.601 56.287 0.024 0.000 0.833 174 K CB 3.272 35.731 32.500 -0.068 0.000 1.317 174 K HN -0.118 nan 8.250 nan 0.000 0.441 175 I N 1.391 121.803 120.570 -0.264 0.000 2.656 175 I HA 0.435 4.605 4.170 0.001 0.000 0.292 175 I C -1.892 173.993 176.117 -0.386 0.000 1.144 175 I CA -0.740 60.359 61.300 -0.335 0.000 1.038 175 I CB 1.346 39.146 38.000 -0.334 0.000 1.244 175 I HN 0.583 nan 8.210 nan 0.000 0.420 176 Y N 6.154 126.435 120.300 -0.031 0.000 2.512 176 Y HA 0.450 5.000 4.550 0.001 0.000 0.348 176 Y C -1.198 174.702 175.900 0.000 0.000 0.990 176 Y CA -0.613 57.452 58.100 -0.058 0.000 1.033 176 Y CB 1.898 40.286 38.460 -0.119 0.000 1.259 176 Y HN 0.433 nan 8.280 nan 0.000 0.461 177 Y N 2.356 122.663 120.300 0.011 0.000 2.326 177 Y HA 0.686 5.236 4.550 0.001 0.000 0.331 177 Y C -1.600 174.211 175.900 -0.147 0.000 0.962 177 Y CA -1.841 56.224 58.100 -0.059 0.000 1.167 177 Y CB 0.921 39.356 38.460 -0.043 0.000 1.148 177 Y HN 0.351 nan 8.280 nan 0.000 0.463 178 V N 6.429 126.055 119.914 -0.480 0.000 2.311 178 V HA 0.538 4.659 4.120 0.001 0.000 0.275 178 V C 0.484 176.026 176.094 -0.921 0.000 1.022 178 V CA -0.436 61.400 62.300 -0.775 0.000 0.830 178 V CB 1.119 32.453 31.823 -0.814 0.000 1.012 178 V HN 0.999 nan 8.190 nan 0.000 0.452 179 G N 3.571 111.825 108.800 -0.910 0.000 2.329 179 G HA2 0.497 4.457 3.960 0.001 0.000 0.309 179 G HA3 0.497 4.457 3.960 0.001 0.000 0.309 179 G C -0.402 174.352 174.900 -0.243 0.000 1.110 179 G CA -0.308 44.466 45.100 -0.542 0.000 0.923 179 G HN 0.720 nan 8.290 nan 0.000 0.430 180 E N 1.541 121.688 120.200 -0.087 0.000 2.249 180 E HA 0.418 4.768 4.350 0.001 0.000 0.280 180 E C -0.562 176.009 176.600 -0.048 0.000 1.016 180 E CA -0.601 55.874 56.400 0.126 0.000 0.830 180 E CB 1.089 31.012 29.700 0.371 0.000 1.081 180 E HN 0.373 nan 8.360 nan 0.000 0.395 181 Q N 3.415 123.111 119.800 -0.172 0.000 2.321 181 Q HA 0.209 4.549 4.340 0.001 0.000 0.270 181 Q C -1.861 173.836 176.000 -0.505 0.000 1.032 181 Q CA -0.831 54.735 55.803 -0.396 0.000 0.784 181 Q CB 1.390 29.739 28.738 -0.647 0.000 1.264 181 Q HN 0.544 nan 8.270 nan 0.000 0.448 182 D N 3.354 123.513 120.400 -0.400 0.000 2.274 182 D HA 0.319 4.959 4.640 0.001 0.000 0.239 182 D C -0.830 175.216 176.300 -0.424 0.000 1.104 182 D CA -0.183 53.606 54.000 -0.352 0.000 0.840 182 D CB 0.491 41.207 40.800 -0.141 0.000 1.100 182 D HN 0.215 nan 8.370 nan 0.000 0.477 183 F N 1.068 120.844 119.950 -0.290 0.000 2.492 183 F HA 0.361 4.888 4.527 0.001 0.000 0.327 183 F C -0.425 175.104 175.800 -0.451 0.000 1.079 183 F CA -1.099 56.779 58.000 -0.204 0.000 0.967 183 F CB 1.495 40.395 39.000 -0.167 0.000 1.169 183 F HN 0.194 nan 8.300 nan 0.000 0.472 184 Y N 1.715 122.197 120.300 0.303 0.000 2.749 184 Y HA 0.488 5.038 4.550 0.001 0.000 0.343 184 Y C -0.586 175.439 175.900 0.209 0.000 1.015 184 Y CA -1.037 57.196 58.100 0.222 0.000 1.270 184 Y CB 0.909 39.466 38.460 0.161 0.000 1.097 184 Y HN 0.149 nan 8.280 nan 0.000 0.571 185 V N 4.661 124.747 119.914 0.287 0.000 2.406 185 V HA 0.336 4.457 4.120 0.001 0.000 0.272 185 V C -2.115 174.215 176.094 0.393 0.000 1.043 185 V CA -2.258 60.205 62.300 0.272 0.000 0.915 185 V CB 1.095 32.960 31.823 0.070 0.000 0.988 185 V HN 0.417 nan 8.190 nan 0.000 0.466 186 P HA 0.309 nan 4.420 nan 0.000 0.269 186 P C -0.425 177.037 177.300 0.269 0.000 1.215 186 P CA -0.084 63.188 63.100 0.285 0.000 0.780 186 P CB 0.609 32.490 31.700 0.301 0.000 0.898 187 R N 0.982 121.561 120.500 0.131 0.000 2.854 187 R HA 0.426 4.767 4.340 0.001 0.000 0.271 187 R C -0.270 176.029 176.300 -0.001 0.000 0.994 187 R CA -0.836 55.266 56.100 0.002 0.000 0.945 187 R CB 1.154 31.375 30.300 -0.132 0.000 1.194 187 R HN 0.485 nan 8.270 nan 0.000 0.476 188 D N -0.319 120.059 120.400 -0.037 0.000 2.506 188 D HA 0.042 4.683 4.640 0.001 0.000 0.272 188 D C 0.280 176.558 176.300 -0.036 0.000 1.214 188 D CA -0.557 53.427 54.000 -0.027 0.000 1.067 188 D CB 0.550 41.330 40.800 -0.035 0.000 1.117 188 D HN 0.296 nan 8.370 nan 0.000 0.578 189 E N -0.844 119.340 120.200 -0.027 0.000 2.515 189 E HA -0.067 4.283 4.350 0.001 0.000 0.201 189 E C 0.136 176.715 176.600 -0.036 0.000 1.071 189 E CA 0.370 56.754 56.400 -0.027 0.000 0.880 189 E CB -0.721 28.969 29.700 -0.017 0.000 0.828 189 E HN 0.503 nan 8.360 nan 0.000 0.540 190 N N -0.516 118.156 118.700 -0.047 0.000 2.205 190 N HA 0.124 4.864 4.740 0.001 0.000 0.201 190 N C 0.749 176.212 175.510 -0.078 0.000 1.128 190 N CA 0.263 53.282 53.050 -0.052 0.000 0.867 190 N CB 1.106 39.566 38.487 -0.045 0.000 0.996 190 N HN 0.163 nan 8.380 nan 0.000 0.503 191 G N 1.709 110.449 108.800 -0.100 0.000 2.148 191 G HA2 -0.321 3.639 3.960 0.001 0.000 0.254 191 G HA3 -0.321 3.639 3.960 0.001 0.000 0.254 191 G C 0.055 174.801 174.900 -0.258 0.000 0.981 191 G CA 0.137 45.140 45.100 -0.161 0.000 0.670 191 G HN 0.300 nan 8.290 nan 0.000 0.528 192 K N 0.043 120.328 120.400 -0.193 0.000 2.172 192 K HA 0.530 4.851 4.320 0.001 0.000 0.276 192 K C 0.104 176.593 176.600 -0.184 0.000 1.013 192 K CA -0.841 55.335 56.287 -0.185 0.000 0.913 192 K CB 0.429 32.883 32.500 -0.077 0.000 1.055 192 K HN 0.168 nan 8.250 nan 0.000 0.461 193 Y N 2.733 123.044 120.300 0.018 0.000 2.511 193 Y HA -0.012 4.538 4.550 0.001 0.000 0.332 193 Y C 0.583 176.476 175.900 -0.011 0.000 1.177 193 Y CA 0.234 58.352 58.100 0.031 0.000 1.422 193 Y CB 0.598 39.090 38.460 0.053 0.000 1.271 193 Y HN 0.328 nan 8.280 nan 0.000 0.550 194 K N 3.637 124.121 120.400 0.141 0.000 2.098 194 K HA 0.425 4.746 4.320 0.001 0.000 0.261 194 K C -0.730 175.779 176.600 -0.153 0.000 0.987 194 K CA -0.910 55.335 56.287 -0.071 0.000 0.916 194 K CB 1.037 33.440 32.500 -0.162 0.000 1.039 194 K HN 0.498 nan 8.250 nan 0.000 0.455 195 K N 1.648 121.850 120.400 -0.331 0.000 2.318 195 K HA 0.413 4.734 4.320 0.001 0.000 0.249 195 K C -1.245 175.096 176.600 -0.433 0.000 0.942 195 K CA -0.804 55.354 56.287 -0.215 0.000 0.808 195 K CB 1.397 33.848 32.500 -0.082 0.000 1.189 195 K HN 0.389 nan 8.250 nan 0.000 0.428 196 Y N 0.037 120.473 120.300 0.226 0.000 2.512 196 Y HA 0.168 4.718 4.550 0.001 0.000 0.348 196 Y C 0.764 176.833 175.900 0.281 0.000 0.990 196 Y CA -0.824 57.406 58.100 0.216 0.000 1.033 196 Y CB 1.997 40.539 38.460 0.138 0.000 1.259 196 Y HN 0.629 nan 8.280 nan 0.000 0.461 197 E N 1.228 121.594 120.200 0.277 0.000 2.371 197 E HA 0.266 4.617 4.350 0.001 0.000 0.194 197 E C -0.111 176.603 176.600 0.189 0.000 1.012 197 E CA 0.483 57.010 56.400 0.211 0.000 0.860 197 E CB 0.437 30.208 29.700 0.118 0.000 0.811 197 E HN 0.514 nan 8.360 nan 0.000 0.502 198 A N 0.394 123.244 122.820 0.050 0.000 2.475 198 A HA 0.454 4.774 4.320 0.001 0.000 0.301 198 A C -2.299 175.025 177.584 -0.434 0.000 1.059 198 A CA -1.541 50.441 52.037 -0.092 0.000 0.710 198 A CB 1.186 20.177 19.000 -0.015 0.000 1.288 198 A HN -0.208 nan 8.150 nan 0.000 0.408 199 P HA -0.126 nan 4.420 nan 0.000 0.213 199 P C 1.776 179.073 177.300 -0.006 0.000 1.170 199 P CA 2.414 65.351 63.100 -0.271 0.000 0.902 199 P CB 0.148 31.848 31.700 -0.000 0.000 0.789 200 G N -0.236 108.605 108.800 0.069 0.000 2.507 200 G HA2 -0.295 3.665 3.960 0.001 0.000 0.221 200 G HA3 -0.295 3.665 3.960 0.001 0.000 0.221 200 G C 1.122 175.972 174.900 -0.083 0.000 1.119 200 G CA 1.171 46.284 45.100 0.022 0.000 0.751 200 G HN 0.193 nan 8.290 nan 0.000 0.574 201 D N 0.830 121.166 120.400 -0.107 0.000 2.149 201 D HA -0.039 4.602 4.640 0.001 0.000 0.198 201 D C 2.607 178.707 176.300 -0.333 0.000 0.990 201 D CA 1.289 55.233 54.000 -0.094 0.000 0.839 201 D CB -0.278 40.558 40.800 0.060 0.000 0.948 201 D HN 0.384 nan 8.370 nan 0.000 0.460 202 A N -0.761 121.674 122.820 -0.641 0.000 2.218 202 A HA -0.004 4.316 4.320 0.001 0.000 0.209 202 A C 1.790 179.118 177.584 -0.428 0.000 1.168 202 A CA -0.046 51.371 52.037 -1.034 0.000 0.804 202 A CB -0.564 17.756 19.000 -1.134 0.000 0.834 202 A HN 0.253 nan 8.150 nan 0.000 0.482 203 Y N 1.139 121.161 120.300 -0.465 0.000 2.014 203 Y HA -0.358 4.193 4.550 0.001 0.000 0.272 203 Y C 2.317 177.934 175.900 -0.472 0.000 1.164 203 Y CA 2.680 60.344 58.100 -0.727 0.000 1.114 203 Y CB -0.300 37.581 38.460 -0.965 0.000 0.961 203 Y HN 0.503 nan 8.280 nan 0.000 0.489 204 E N -0.196 119.848 120.200 -0.260 0.000 2.049 204 E HA -0.299 4.052 4.350 0.001 0.000 0.198 204 E C 1.841 178.300 176.600 -0.235 0.000 1.007 204 E CA 1.932 58.194 56.400 -0.230 0.000 0.809 204 E CB -0.306 29.363 29.700 -0.052 0.000 0.749 204 E HN 0.561 nan 8.360 nan 0.000 0.450 205 D N -0.369 119.943 120.400 -0.147 0.000 2.123 205 D HA -0.131 4.509 4.640 0.001 0.000 0.196 205 D C 1.990 178.253 176.300 -0.062 0.000 0.992 205 D CA 1.697 55.670 54.000 -0.046 0.000 0.833 205 D CB -0.568 40.284 40.800 0.086 0.000 0.954 205 D HN 0.234 nan 8.370 nan 0.000 0.455 206 T N 0.447 114.919 114.554 -0.138 0.000 2.746 206 T HA -0.093 4.257 4.350 0.001 0.000 0.267 206 T C 2.244 176.863 174.700 -0.135 0.000 1.039 206 T CA 0.689 62.755 62.100 -0.057 0.000 1.142 206 T CB -0.346 68.525 68.868 0.005 0.000 0.866 206 T HN -0.023 nan 8.240 nan 0.000 0.444 207 V N 1.639 121.341 119.914 -0.355 0.000 2.469 207 V HA -0.197 3.923 4.120 0.001 0.000 0.251 207 V C 2.465 178.452 176.094 -0.177 0.000 1.064 207 V CA 1.681 63.777 62.300 -0.340 0.000 1.066 207 V CB -0.520 30.996 31.823 -0.511 0.000 0.667 207 V HN 0.462 nan 8.190 nan 0.000 0.461 208 K N -0.266 120.061 120.400 -0.122 0.000 2.155 208 K HA -0.103 4.217 4.320 0.001 0.000 0.203 208 K C 1.984 178.580 176.600 -0.006 0.000 1.052 208 K CA 1.216 57.471 56.287 -0.054 0.000 0.948 208 K CB 0.023 32.506 32.500 -0.029 0.000 0.728 208 K HN 0.363 nan 8.250 nan 0.000 0.448 209 V N 1.403 121.337 119.914 0.033 0.000 2.453 209 V HA -0.216 3.905 4.120 0.001 0.000 0.247 209 V C 2.284 178.442 176.094 0.107 0.000 1.048 209 V CA 1.558 63.932 62.300 0.125 0.000 1.049 209 V CB -0.342 31.619 31.823 0.230 0.000 0.672 209 V HN 0.357 nan 8.190 nan 0.000 0.457 210 M N -0.633 118.926 119.600 -0.067 0.000 2.149 210 M HA -0.198 4.283 4.480 0.001 0.000 0.261 210 M C 2.370 178.553 176.300 -0.195 0.000 1.064 210 M CA 1.788 56.861 55.300 -0.378 0.000 1.102 210 M CB -0.492 31.866 32.600 -0.403 0.000 1.369 210 M HN 0.161 nan 8.290 nan 0.000 0.408 211 R N -0.193 120.249 120.500 -0.096 0.000 2.193 211 R HA -0.120 4.221 4.340 0.001 0.000 0.229 211 R C 2.215 178.510 176.300 -0.009 0.000 1.110 211 R CA 1.787 57.856 56.100 -0.052 0.000 0.988 211 R CB -0.576 29.701 30.300 -0.038 0.000 0.871 211 R HN 0.535 nan 8.270 nan 0.000 0.458 212 T N -1.831 112.740 114.554 0.028 0.000 3.085 212 T HA 0.048 4.398 4.350 0.001 0.000 0.263 212 T C 1.126 175.878 174.700 0.086 0.000 1.127 212 T CA 0.239 62.376 62.100 0.062 0.000 1.103 212 T CB -0.121 68.800 68.868 0.089 0.000 0.921 212 T HN 0.306 nan 8.240 nan 0.000 0.510 213 L N 0.313 121.591 121.223 0.092 0.000 4.179 213 L HA -0.145 4.196 4.340 0.001 0.000 0.418 213 L C -0.483 176.518 176.870 0.217 0.000 1.168 213 L CA 0.667 55.587 54.840 0.133 0.000 0.972 213 L CB -2.833 39.270 42.059 0.073 0.000 2.005 213 L HN 0.399 nan 8.230 nan 0.000 0.935 214 T N 0.763 115.479 114.554 0.271 0.000 2.912 214 T HA 0.410 4.760 4.350 0.001 0.000 0.326 214 T C -2.095 172.695 174.700 0.151 0.000 1.080 214 T CA -0.982 61.225 62.100 0.178 0.000 1.000 214 T CB 1.845 70.778 68.868 0.108 0.000 1.008 214 T HN 0.012 nan 8.240 nan 0.000 0.473 215 P HA 0.122 nan 4.420 nan 0.000 0.271 215 P C 1.040 178.223 177.300 -0.194 0.000 1.218 215 P CA -0.231 62.580 63.100 -0.483 0.000 0.780 215 P CB 0.934 32.284 31.700 -0.584 0.000 0.901 216 T N -0.879 113.602 114.554 -0.121 0.000 3.014 216 T HA 0.003 4.354 4.350 0.001 0.000 0.263 216 T C 0.274 174.814 174.700 -0.267 0.000 1.078 216 T CA 0.886 62.974 62.100 -0.020 0.000 1.135 216 T CB -0.523 68.498 68.868 0.255 0.000 0.895 216 T HN 0.528 nan 8.240 nan 0.000 0.480 217 H N -0.796 118.196 119.070 -0.131 0.000 2.930 217 H HA 0.713 5.270 4.556 0.001 0.000 0.371 217 H C -1.480 173.741 175.328 -0.177 0.000 1.169 217 H CA -0.895 55.086 56.048 -0.111 0.000 1.157 217 H CB 2.294 32.045 29.762 -0.019 0.000 1.789 217 H HN 0.019 nan 8.280 nan 0.000 0.547 218 V N 3.246 123.103 119.914 -0.096 0.000 2.488 218 V HA 0.505 4.625 4.120 0.001 0.000 0.293 218 V C -0.568 175.357 176.094 -0.281 0.000 1.027 218 V CA -0.731 61.445 62.300 -0.208 0.000 0.862 218 V CB 1.264 32.955 31.823 -0.220 0.000 1.008 218 V HN 0.691 nan 8.190 nan 0.000 0.428 219 V N 1.139 120.884 119.914 -0.281 0.000 3.102 219 V HA 0.794 4.914 4.120 0.001 0.000 0.312 219 V C -1.273 174.686 176.094 -0.226 0.000 1.135 219 V CA -0.878 61.233 62.300 -0.314 0.000 1.022 219 V CB 2.569 34.329 31.823 -0.104 0.000 1.056 219 V HN 0.395 nan 8.190 nan 0.000 0.436 220 F N 1.147 121.008 119.950 -0.148 0.000 2.450 220 F HA 0.580 5.108 4.527 0.001 0.000 0.332 220 F C 1.203 176.895 175.800 -0.179 0.000 1.093 220 F CA -0.884 57.000 58.000 -0.193 0.000 1.003 220 F CB 0.721 39.609 39.000 -0.187 0.000 1.151 220 F HN 0.910 nan 8.300 nan 0.000 0.474 221 N N 1.554 120.243 118.700 -0.018 0.000 2.727 221 N HA -0.245 4.496 4.740 0.001 0.000 0.249 221 N C 1.094 176.595 175.510 -0.015 0.000 1.048 221 N CA 0.756 53.764 53.050 -0.071 0.000 0.714 221 N CB -0.635 37.795 38.487 -0.095 0.000 0.959 221 N HN 1.170 nan 8.380 nan 0.000 0.544 222 G N -1.956 106.853 108.800 0.015 0.000 2.212 222 G HA2 -0.122 3.838 3.960 0.001 0.000 0.266 222 G HA3 -0.122 3.838 3.960 0.001 0.000 0.266 222 G C 0.041 175.013 174.900 0.121 0.000 0.978 222 G CA 0.929 46.092 45.100 0.105 0.000 0.632 222 G HN 1.386 nan 8.290 nan 0.000 0.537 223 A N -1.429 121.416 122.820 0.041 0.000 2.608 223 A HA 0.759 5.079 4.320 0.001 0.000 0.292 223 A C -0.182 177.381 177.584 -0.034 0.000 1.066 223 A CA 0.120 52.160 52.037 0.005 0.000 0.676 223 A CB 1.126 20.110 19.000 -0.028 0.000 1.277 223 A HN 1.406 nan 8.150 nan 0.000 0.413 224 V N 1.457 121.349 119.914 -0.037 0.000 2.694 224 V HA 0.372 4.493 4.120 0.001 0.000 0.306 224 V C 1.736 177.785 176.094 -0.074 0.000 1.054 224 V CA 2.100 64.360 62.300 -0.066 0.000 1.161 224 V CB 0.541 32.345 31.823 -0.032 0.000 0.916 224 V HN 2.433 nan 8.190 nan 0.000 0.490 225 G N 3.949 112.684 108.800 -0.108 0.000 2.180 225 G HA2 -0.299 3.662 3.960 0.001 0.000 0.263 225 G HA3 -0.299 3.662 3.960 0.001 0.000 0.263 225 G C 1.068 175.910 174.900 -0.097 0.000 0.989 225 G CA 0.754 45.785 45.100 -0.115 0.000 0.692 225 G HN 1.406 nan 8.290 nan 0.000 0.526 226 A N -0.378 122.398 122.820 -0.073 0.000 1.917 226 A HA 0.175 4.496 4.320 0.001 0.000 0.219 226 A C 1.890 179.426 177.584 -0.081 0.000 1.182 226 A CA 1.618 53.620 52.037 -0.058 0.000 0.633 226 A CB -0.189 18.789 19.000 -0.038 0.000 0.819 226 A HN 0.931 nan 8.150 nan 0.000 0.448 227 L N 1.220 122.387 121.223 -0.093 0.000 3.001 227 L HA 0.198 4.538 4.340 0.001 0.000 0.234 227 L C 0.319 177.079 176.870 -0.183 0.000 1.321 227 L CA -0.055 54.695 54.840 -0.150 0.000 1.138 227 L CB -0.710 41.248 42.059 -0.168 0.000 1.503 227 L HN 0.511 nan 8.230 nan 0.000 0.487 228 T N -4.720 109.732 114.554 -0.169 0.000 2.887 228 T HA 0.755 5.105 4.350 0.001 0.000 0.292 228 T C 0.799 175.462 174.700 -0.061 0.000 1.087 228 T CA 0.032 62.019 62.100 -0.187 0.000 1.009 228 T CB 2.518 71.176 68.868 -0.350 0.000 1.203 228 T HN 0.290 nan 8.240 nan 0.000 0.518 229 G N 2.304 111.117 108.800 0.020 0.000 2.672 229 G HA2 -0.425 3.535 3.960 0.001 0.000 0.332 229 G HA3 -0.425 3.535 3.960 0.001 0.000 0.332 229 G C 0.822 175.734 174.900 0.020 0.000 1.213 229 G CA 1.126 46.247 45.100 0.034 0.000 0.980 229 G HN 1.264 nan 8.290 nan 0.000 0.548 230 D N 0.960 121.368 120.400 0.014 0.000 2.350 230 D HA -0.032 4.609 4.640 0.001 0.000 0.216 230 D C 1.635 177.949 176.300 0.023 0.000 0.968 230 D CA 1.520 55.533 54.000 0.023 0.000 0.894 230 D CB -0.128 40.687 40.800 0.024 0.000 0.909 230 D HN 0.596 nan 8.370 nan 0.000 0.520 231 K N 0.044 120.436 120.400 -0.013 0.000 2.478 231 K HA 0.376 4.696 4.320 0.001 0.000 0.205 231 K C 0.126 176.642 176.600 -0.140 0.000 1.033 231 K CA -0.351 55.909 56.287 -0.045 0.000 1.091 231 K CB 1.492 33.959 32.500 -0.054 0.000 0.844 231 K HN 0.071 nan 8.250 nan 0.000 0.507 232 A N 1.410 124.164 122.820 -0.111 0.000 2.462 232 A HA 0.264 4.584 4.320 0.001 0.000 0.243 232 A C 0.250 177.643 177.584 -0.320 0.000 1.076 232 A CA -0.110 51.820 52.037 -0.179 0.000 0.773 232 A CB 0.047 19.029 19.000 -0.030 0.000 1.010 232 A HN 0.243 nan 8.150 nan 0.000 0.493 233 M N 2.043 121.242 119.600 -0.669 0.000 2.233 233 M HA 0.312 4.793 4.480 0.001 0.000 0.350 233 M C 0.812 176.833 176.300 -0.465 0.000 1.176 233 M CA 0.177 54.883 55.300 -0.989 0.000 1.150 233 M CB 0.949 32.276 32.600 -2.122 0.000 1.530 233 M HN 0.866 nan 8.290 nan 0.000 0.459 234 T N -0.027 114.466 114.554 -0.101 0.000 2.950 234 T HA 0.970 5.320 4.350 0.001 0.000 0.288 234 T C -0.598 174.192 174.700 0.149 0.000 1.035 234 T CA -0.718 61.420 62.100 0.063 0.000 1.028 234 T CB 2.076 71.003 68.868 0.099 0.000 1.109 234 T HN 0.920 nan 8.240 nan 0.000 0.514 235 A N 0.123 122.936 122.820 -0.012 0.000 2.483 235 A HA 0.898 5.218 4.320 0.001 0.000 0.294 235 A C -1.411 176.086 177.584 -0.145 0.000 1.077 235 A CA -0.671 51.306 52.037 -0.100 0.000 0.633 235 A CB 0.492 19.282 19.000 -0.351 0.000 1.318 235 A HN 1.944 nan 8.150 nan 0.000 0.455 236 A N -0.517 122.239 122.820 -0.106 0.000 2.539 236 A HA 0.706 5.027 4.320 0.001 0.000 0.296 236 A C -0.459 177.127 177.584 0.003 0.000 1.073 236 A CA -0.361 51.652 52.037 -0.040 0.000 0.700 236 A CB 0.931 19.935 19.000 0.007 0.000 1.296 236 A HN 1.885 nan 8.150 nan 0.000 0.405 237 V N 1.424 121.364 119.914 0.044 0.000 2.681 237 V HA 0.318 4.439 4.120 0.001 0.000 0.306 237 V C 1.702 177.825 176.094 0.049 0.000 1.077 237 V CA 2.283 64.628 62.300 0.075 0.000 1.224 237 V CB 0.217 32.078 31.823 0.063 0.000 0.879 237 V HN 2.323 nan 8.190 nan 0.000 0.494 238 G N 3.279 112.103 108.800 0.040 0.000 2.199 238 G HA2 -0.247 3.714 3.960 0.001 0.000 0.254 238 G HA3 -0.247 3.714 3.960 0.001 0.000 0.254 238 G C 0.163 175.076 174.900 0.022 0.000 0.982 238 G CA 0.320 45.429 45.100 0.015 0.000 0.632 238 G HN 0.736 nan 8.290 nan 0.000 0.529 239 E N 0.867 121.097 120.200 0.050 0.000 2.313 239 E HA 0.485 4.836 4.350 0.001 0.000 0.276 239 E C 0.129 176.750 176.600 0.035 0.000 1.031 239 E CA -0.438 55.993 56.400 0.052 0.000 0.857 239 E CB 0.395 30.133 29.700 0.064 0.000 1.040 239 E HN 0.299 nan 8.360 nan 0.000 0.408 240 K N 2.446 122.836 120.400 -0.017 0.000 2.234 240 K HA 0.337 4.657 4.320 0.001 0.000 0.277 240 K C -1.135 175.329 176.600 -0.227 0.000 1.038 240 K CA -0.550 55.622 56.287 -0.193 0.000 0.888 240 K CB 1.541 33.986 32.500 -0.091 0.000 1.091 240 K HN 0.181 nan 8.250 nan 0.000 0.467 241 V N 4.278 123.990 119.914 -0.337 0.000 2.540 241 V HA 0.336 4.457 4.120 0.001 0.000 0.302 241 V C -0.914 175.000 176.094 -0.300 0.000 1.035 241 V CA -1.062 61.143 62.300 -0.159 0.000 0.873 241 V CB 1.667 33.594 31.823 0.174 0.000 0.992 241 V HN 0.551 nan 8.190 nan 0.000 0.428 242 L N 6.037 127.105 121.223 -0.260 0.000 2.287 242 L HA 0.639 4.979 4.340 0.001 0.000 0.287 242 L C -0.591 176.254 176.870 -0.043 0.000 1.022 242 L CA 0.184 54.909 54.840 -0.191 0.000 0.814 242 L CB 1.056 42.828 42.059 -0.480 0.000 1.217 242 L HN 0.565 nan 8.230 nan 0.000 0.420 243 I N 6.254 126.875 120.570 0.085 0.000 2.359 243 I HA 0.297 4.467 4.170 0.001 0.000 0.284 243 I C -0.546 175.702 176.117 0.219 0.000 1.018 243 I CA -0.746 60.642 61.300 0.146 0.000 1.173 243 I CB 1.439 39.504 38.000 0.108 0.000 1.326 243 I HN 0.248 nan 8.210 nan 0.000 0.462 244 V N 5.736 125.768 119.914 0.197 0.000 2.546 244 V HA 0.230 4.350 4.120 0.001 0.000 0.284 244 V C -0.323 175.991 176.094 0.366 0.000 1.050 244 V CA -0.291 62.161 62.300 0.253 0.000 0.981 244 V CB 1.053 32.968 31.823 0.155 0.000 0.990 244 V HN 0.650 nan 8.190 nan 0.000 0.474 245 H N 2.497 121.727 119.070 0.266 0.000 2.759 245 H HA 0.655 5.212 4.556 0.001 0.000 0.354 245 H C -0.405 175.037 175.328 0.191 0.000 1.074 245 H CA -0.204 55.976 56.048 0.220 0.000 1.226 245 H CB 1.666 31.578 29.762 0.249 0.000 1.648 245 H HN 0.813 nan 8.280 nan 0.000 0.529 246 S N 4.498 120.430 115.700 0.387 0.000 2.599 246 S HA 0.463 4.934 4.470 0.001 0.000 0.287 246 S C -1.280 173.442 174.600 0.202 0.000 1.105 246 S CA -0.960 57.401 58.200 0.269 0.000 0.899 246 S CB 2.549 65.882 63.200 0.220 0.000 1.100 246 S HN 0.597 nan 8.310 nan 0.000 0.482 247 Q N 0.510 120.375 119.800 0.108 0.000 2.374 247 Q HA 0.506 4.846 4.340 0.001 0.000 0.250 247 Q C 0.117 176.123 176.000 0.010 0.000 0.918 247 Q CA -0.318 55.514 55.803 0.048 0.000 0.778 247 Q CB 1.645 30.403 28.738 0.034 0.000 1.328 247 Q HN 0.982 nan 8.270 nan 0.000 0.445 248 A N 3.155 125.960 122.820 -0.025 0.000 2.119 248 A HA -0.044 4.276 4.320 0.001 0.000 0.216 248 A C 1.192 178.732 177.584 -0.072 0.000 1.152 248 A CA 1.669 53.669 52.037 -0.062 0.000 0.708 248 A CB 0.141 19.070 19.000 -0.118 0.000 0.805 248 A HN 0.642 nan 8.150 nan 0.000 0.460 249 N N -2.100 116.577 118.700 -0.037 0.000 2.166 249 N HA 0.141 4.882 4.740 0.001 0.000 0.222 249 N C 0.076 175.598 175.510 0.019 0.000 1.282 249 N CA -0.067 52.974 53.050 -0.015 0.000 0.890 249 N CB 0.561 39.046 38.487 -0.003 0.000 1.114 249 N HN 0.323 nan 8.380 nan 0.000 0.494 250 R N 0.222 120.730 120.500 0.014 0.000 2.698 250 R HA 0.272 4.613 4.340 0.001 0.000 0.275 250 R C -1.425 174.860 176.300 -0.025 0.000 1.001 250 R CA -0.629 55.484 56.100 0.021 0.000 0.896 250 R CB 0.930 31.260 30.300 0.050 0.000 1.218 250 R HN 0.019 nan 8.270 nan 0.000 0.462 251 D N 1.066 121.448 120.400 -0.029 0.000 2.419 251 D HA 0.098 4.739 4.640 0.001 0.000 0.236 251 D C -0.234 175.964 176.300 -0.171 0.000 1.165 251 D CA 0.914 54.825 54.000 -0.148 0.000 0.882 251 D CB 1.254 42.068 40.800 0.024 0.000 1.201 251 D HN 0.426 nan 8.370 nan 0.000 0.443 252 T N -0.443 113.894 114.554 -0.362 0.000 2.853 252 T HA 0.548 4.898 4.350 0.001 0.000 0.311 252 T C -1.584 172.908 174.700 -0.348 0.000 1.307 252 T CA -0.995 60.951 62.100 -0.257 0.000 1.019 252 T CB 0.944 69.698 68.868 -0.190 0.000 1.264 252 T HN 0.500 nan 8.240 nan 0.000 0.497 253 R N 2.390 122.763 120.500 -0.212 0.000 2.629 253 R HA 0.427 4.767 4.340 0.001 0.000 0.275 253 R C -3.211 172.862 176.300 -0.379 0.000 1.719 253 R CA -1.848 54.149 56.100 -0.171 0.000 1.472 253 R CB 0.838 31.180 30.300 0.071 0.000 1.237 253 R HN 0.301 nan 8.270 nan 0.000 0.589 254 P HA 0.040 nan 4.420 nan 0.000 0.269 254 P C -1.088 175.459 177.300 -1.254 0.000 1.209 254 P CA 0.085 62.547 63.100 -1.062 0.000 0.776 254 P CB 0.469 31.454 31.700 -1.190 0.000 0.876 255 H N 1.300 119.785 119.070 -0.975 0.000 3.026 255 H HA 0.496 5.052 4.556 0.001 0.000 0.352 255 H C -1.771 173.409 175.328 -0.246 0.000 1.090 255 H CA -0.887 54.813 56.048 -0.580 0.000 1.268 255 H CB 0.770 30.446 29.762 -0.143 0.000 1.816 255 H HN 0.181 nan 8.280 nan 0.000 0.518 256 L N 6.800 127.822 121.223 -0.334 0.000 2.270 256 L HA 0.399 4.739 4.340 0.001 0.000 0.286 256 L C -0.850 175.998 176.870 -0.038 0.000 1.059 256 L CA -0.208 54.652 54.840 0.034 0.000 0.839 256 L CB -0.038 41.993 42.059 -0.046 0.000 1.221 256 L HN 0.630 nan 8.230 nan 0.000 0.431 257 I N 6.655 127.413 120.570 0.315 0.000 2.578 257 I HA 0.219 4.389 4.170 0.001 0.000 0.286 257 I C 1.390 177.639 176.117 0.220 0.000 1.126 257 I CA 0.939 62.445 61.300 0.343 0.000 1.380 257 I CB -0.226 37.968 38.000 0.324 0.000 1.408 257 I HN 0.928 nan 8.210 nan 0.000 0.532 258 G N 4.175 113.041 108.800 0.110 0.000 2.218 258 G HA2 -0.144 3.817 3.960 0.001 0.000 0.216 258 G HA3 -0.144 3.817 3.960 0.001 0.000 0.216 258 G C 0.267 175.243 174.900 0.128 0.000 0.994 258 G CA -0.268 44.848 45.100 0.028 0.000 0.637 258 G HN 0.944 nan 8.290 nan 0.000 0.505 259 G N -1.317 107.463 108.800 -0.034 0.000 3.243 259 G HA2 0.775 4.736 3.960 0.001 0.000 0.248 259 G HA3 0.775 4.736 3.960 0.001 0.000 0.248 259 G C -0.837 173.507 174.900 -0.926 0.000 1.267 259 G CA -0.049 44.837 45.100 -0.356 0.000 0.906 259 G HN 0.594 nan 8.290 nan 0.000 0.592 260 H N -2.441 116.070 119.070 -0.932 0.000 2.947 260 H HA 0.596 5.153 4.556 0.001 0.000 0.290 260 H C -0.138 174.869 175.328 -0.536 0.000 1.430 260 H CA -0.150 55.614 56.048 -0.473 0.000 1.189 260 H CB 1.593 31.244 29.762 -0.184 0.000 1.875 260 H HN 0.803 nan 8.280 nan 0.000 0.568 261 G N 0.149 108.871 108.800 -0.130 0.000 2.955 261 G HA2 0.168 4.128 3.960 0.001 0.000 0.336 261 G HA3 0.168 4.128 3.960 0.001 0.000 0.336 261 G C -0.277 174.495 174.900 -0.214 0.000 1.264 261 G CA -0.413 44.437 45.100 -0.416 0.000 1.096 261 G HN 0.550 nan 8.290 nan 0.000 0.486 262 D N 0.995 121.391 120.400 -0.005 0.000 2.133 262 D HA -0.091 4.549 4.640 0.001 0.000 0.195 262 D C -0.169 175.760 176.300 -0.618 0.000 0.997 262 D CA 1.665 55.543 54.000 -0.203 0.000 0.840 262 D CB 0.143 40.931 40.800 -0.020 0.000 0.947 262 D HN 0.499 nan 8.370 nan 0.000 0.452 263 Y N -1.000 119.193 120.300 -0.179 0.000 2.386 263 Y HA 0.438 4.988 4.550 0.001 0.000 0.334 263 Y C -0.505 175.069 175.900 -0.544 0.000 1.002 263 Y CA -0.864 56.981 58.100 -0.424 0.000 1.068 263 Y CB 2.360 40.485 38.460 -0.559 0.000 1.203 263 Y HN -0.417 nan 8.280 nan 0.000 0.443 264 V N 2.754 122.364 119.914 -0.507 0.000 2.482 264 V HA 0.218 4.339 4.120 0.001 0.000 0.295 264 V C -1.048 174.832 176.094 -0.357 0.000 1.026 264 V CA -1.121 60.897 62.300 -0.470 0.000 0.856 264 V CB 1.622 33.068 31.823 -0.628 0.000 1.001 264 V HN 0.774 nan 8.190 nan 0.000 0.424 265 W N 4.114 125.417 121.300 0.005 0.000 2.072 265 W HA 0.339 4.999 4.660 0.001 0.000 0.413 265 W C 1.152 177.677 176.519 0.010 0.000 0.865 265 W CA -0.194 57.180 57.345 0.049 0.000 1.579 265 W CB 0.717 30.255 29.460 0.130 0.000 1.720 265 W HN 0.843 nan 8.180 nan 0.000 0.301 266 A N 1.893 124.792 122.820 0.133 0.000 1.940 266 A HA -0.235 4.085 4.320 0.001 0.000 0.219 266 A C 2.127 179.798 177.584 0.147 0.000 1.176 266 A CA 2.489 54.624 52.037 0.164 0.000 0.631 266 A CB -0.692 18.414 19.000 0.177 0.000 0.814 266 A HN 0.478 nan 8.150 nan 0.000 0.446 267 T N -4.331 110.293 114.554 0.117 0.000 3.118 267 T HA 0.352 4.702 4.350 0.001 0.000 0.260 267 T C 1.487 176.166 174.700 -0.035 0.000 1.139 267 T CA 1.145 63.277 62.100 0.053 0.000 1.085 267 T CB -0.181 68.714 68.868 0.045 0.000 0.934 267 T HN 1.761 nan 8.240 nan 0.000 0.518 268 G N 1.383 110.182 108.800 -0.003 0.000 2.184 268 G HA2 -0.220 3.740 3.960 0.001 0.000 0.264 268 G HA3 -0.220 3.740 3.960 0.001 0.000 0.264 268 G C -0.065 174.525 174.900 -0.516 0.000 0.975 268 G CA 0.144 45.133 45.100 -0.186 0.000 0.642 268 G HN 0.620 nan 8.290 nan 0.000 0.536 269 K N 0.104 120.309 120.400 -0.323 0.000 2.213 269 K HA 0.554 4.875 4.320 0.001 0.000 0.270 269 K C 0.804 177.310 176.600 -0.157 0.000 1.002 269 K CA -1.126 54.922 56.287 -0.397 0.000 0.868 269 K CB 0.773 33.155 32.500 -0.197 0.000 1.093 269 K HN 0.151 nan 8.250 nan 0.000 0.454 270 F N 0.683 120.553 119.950 -0.135 0.000 2.365 270 F HA -0.124 4.404 4.527 0.001 0.000 0.300 270 F C 1.390 177.235 175.800 0.074 0.000 1.090 270 F CA 0.357 58.261 58.000 -0.160 0.000 1.408 270 F CB 0.139 38.970 39.000 -0.282 0.000 1.060 270 F HN 0.425 nan 8.300 nan 0.000 0.534 271 N N -0.433 118.399 118.700 0.220 0.000 2.398 271 N HA 0.002 4.742 4.740 0.001 0.000 0.188 271 N C -0.033 175.580 175.510 0.172 0.000 1.122 271 N CA 0.501 53.656 53.050 0.175 0.000 0.866 271 N CB 0.008 38.565 38.487 0.118 0.000 0.970 271 N HN -0.020 nan 8.380 nan 0.000 0.462 272 T N 2.950 117.632 114.554 0.212 0.000 2.753 272 T HA 0.303 4.654 4.350 0.001 0.000 0.297 272 T C -2.521 172.333 174.700 0.256 0.000 0.981 272 T CA -1.359 60.851 62.100 0.183 0.000 0.956 272 T CB 1.816 70.772 68.868 0.146 0.000 0.936 272 T HN -0.070 nan 8.240 nan 0.000 0.463 273 P HA 0.060 nan 4.420 nan 0.000 0.261 273 P C -2.274 175.028 177.300 0.003 0.000 1.173 273 P CA -0.833 62.337 63.100 0.116 0.000 0.760 273 P CB -0.173 31.564 31.700 0.061 0.000 0.783 274 P HA 0.127 nan 4.420 nan 0.000 0.274 274 P C -0.579 176.553 177.300 -0.280 0.000 1.231 274 P CA -0.053 62.730 63.100 -0.527 0.000 0.790 274 P CB 0.856 31.753 31.700 -1.338 0.000 0.951 275 D N 0.110 120.363 120.400 -0.244 0.000 2.358 275 D HA 0.291 4.931 4.640 0.001 0.000 0.244 275 D C 0.171 176.327 176.300 -0.240 0.000 1.163 275 D CA 0.016 53.915 54.000 -0.169 0.000 0.945 275 D CB 1.059 41.797 40.800 -0.104 0.000 1.152 275 D HN 0.202 nan 8.370 nan 0.000 0.451 276 V N -2.644 117.139 119.914 -0.217 0.000 3.001 276 V HA 0.437 4.558 4.120 0.001 0.000 0.314 276 V C -0.448 175.500 176.094 -0.243 0.000 1.099 276 V CA -0.964 61.143 62.300 -0.321 0.000 0.989 276 V CB 2.027 33.628 31.823 -0.369 0.000 1.040 276 V HN 0.500 nan 8.190 nan 0.000 0.434 277 D N 0.146 120.375 120.400 -0.285 0.000 2.837 277 D HA -0.141 4.500 4.640 0.001 0.000 0.230 277 D C 0.266 176.522 176.300 -0.073 0.000 1.152 277 D CA 1.085 54.966 54.000 -0.198 0.000 0.736 277 D CB -0.695 39.991 40.800 -0.190 0.000 1.084 277 D HN 0.814 nan 8.370 nan 0.000 0.429 278 Q N 0.103 119.874 119.800 -0.049 0.000 2.364 278 Q HA 0.100 4.440 4.340 0.001 0.000 0.267 278 Q C 1.764 177.917 176.000 0.256 0.000 0.999 278 Q CA 0.375 56.234 55.803 0.095 0.000 0.886 278 Q CB 0.855 29.639 28.738 0.076 0.000 1.243 278 Q HN 0.615 nan 8.270 nan 0.000 0.415 279 E N 0.723 121.086 120.200 0.272 0.000 2.132 279 E HA 0.060 4.410 4.350 0.001 0.000 0.193 279 E C -0.303 176.459 176.600 0.270 0.000 0.951 279 E CA 0.471 57.015 56.400 0.240 0.000 0.843 279 E CB 0.457 30.289 29.700 0.220 0.000 0.807 279 E HN 0.365 nan 8.360 nan 0.000 0.467 280 T N 1.168 115.906 114.554 0.307 0.000 2.991 280 T HA 0.380 4.730 4.350 0.001 0.000 0.303 280 T C -1.441 173.436 174.700 0.295 0.000 1.015 280 T CA -0.892 61.310 62.100 0.169 0.000 1.007 280 T CB 0.819 69.715 68.868 0.046 0.000 1.034 280 T HN 0.357 nan 8.240 nan 0.000 0.446 281 W N 2.210 123.553 121.300 0.071 0.000 2.630 281 W HA 0.876 5.536 4.660 0.001 0.000 0.365 281 W C -1.132 175.477 176.519 0.150 0.000 1.270 281 W CA -1.415 55.984 57.345 0.090 0.000 1.291 281 W CB 0.597 30.095 29.460 0.063 0.000 1.440 281 W HN 0.507 nan 8.180 nan 0.000 0.652 282 F N 1.891 121.970 119.950 0.215 0.000 2.539 282 F HA 0.609 5.136 4.527 0.001 0.000 0.318 282 F C -1.115 174.741 175.800 0.094 0.000 1.135 282 F CA -1.661 56.383 58.000 0.074 0.000 0.915 282 F CB 0.980 40.013 39.000 0.054 0.000 1.176 282 F HN 0.234 nan 8.300 nan 0.000 0.440 283 I N 8.355 128.524 120.570 -0.669 0.000 2.410 283 I HA 0.343 4.513 4.170 0.001 0.000 0.286 283 I C -2.369 173.326 176.117 -0.704 0.000 1.009 283 I CA -2.116 58.916 61.300 -0.446 0.000 1.111 283 I CB 1.963 39.833 38.000 -0.216 0.000 1.262 283 I HN 0.362 nan 8.210 nan 0.000 0.443 284 P HA 0.086 nan 4.420 nan 0.000 0.275 284 P C 0.226 177.459 177.300 -0.111 0.000 1.228 284 P CA -0.031 62.931 63.100 -0.231 0.000 0.786 284 P CB 0.812 32.542 31.700 0.049 0.000 0.927 285 G N 0.955 109.719 108.800 -0.061 0.000 2.321 285 G HA2 0.283 4.243 3.960 0.001 0.000 0.237 285 G HA3 0.283 4.243 3.960 0.001 0.000 0.237 285 G C 1.013 175.934 174.900 0.035 0.000 1.282 285 G CA 0.346 45.439 45.100 -0.012 0.000 0.886 285 G HN 0.901 nan 8.290 nan 0.000 0.528 286 G N -0.419 108.418 108.800 0.061 0.000 2.131 286 G HA2 0.293 4.254 3.960 0.001 0.000 0.223 286 G HA3 0.293 4.254 3.960 0.001 0.000 0.223 286 G C 0.304 175.347 174.900 0.238 0.000 0.990 286 G CA 0.733 45.938 45.100 0.174 0.000 0.671 286 G HN 2.134 nan 8.290 nan 0.000 0.521 287 A N -1.366 121.528 122.820 0.123 0.000 2.583 287 A HA 1.127 5.447 4.320 0.001 0.000 0.289 287 A C -0.211 177.407 177.584 0.058 0.000 1.151 287 A CA 0.099 52.200 52.037 0.106 0.000 0.695 287 A CB 1.125 20.157 19.000 0.052 0.000 1.290 287 A HN 2.128 nan 8.150 nan 0.000 0.419 288 A N -0.719 122.116 122.820 0.024 0.000 2.413 288 A HA 0.935 5.255 4.320 0.001 0.000 0.307 288 A C 0.022 177.618 177.584 0.020 0.000 1.087 288 A CA -0.065 51.997 52.037 0.042 0.000 0.750 288 A CB 1.607 20.612 19.000 0.008 0.000 1.296 288 A HN 2.253 nan 8.150 nan 0.000 0.423 289 G N -0.986 107.885 108.800 0.117 0.000 2.730 289 G HA2 0.852 4.812 3.960 0.001 0.000 0.289 289 G HA3 0.852 4.812 3.960 0.001 0.000 0.289 289 G C -0.881 174.160 174.900 0.234 0.000 1.341 289 G CA -0.102 45.092 45.100 0.156 0.000 0.932 289 G HN 1.865 nan 8.290 nan 0.000 0.481 290 A N -1.084 121.910 122.820 0.289 0.000 2.455 290 A HA 0.912 5.233 4.320 0.001 0.000 0.300 290 A C -0.452 177.342 177.584 0.350 0.000 1.040 290 A CA 0.021 52.268 52.037 0.350 0.000 0.697 290 A CB 1.571 20.789 19.000 0.364 0.000 1.265 290 A HN 2.135 nan 8.150 nan 0.000 0.407 291 A N 1.168 124.128 122.820 0.234 0.000 2.355 291 A HA 0.794 5.115 4.320 0.001 0.000 0.317 291 A C -1.346 176.357 177.584 0.200 0.000 1.094 291 A CA -0.405 51.630 52.037 -0.003 0.000 0.764 291 A CB 0.838 19.602 19.000 -0.393 0.000 1.230 291 A HN 1.469 nan 8.150 nan 0.000 0.448 292 F N 2.546 122.543 119.950 0.079 0.000 2.426 292 F HA 0.668 5.196 4.527 0.001 0.000 0.348 292 F C -1.265 174.628 175.800 0.154 0.000 1.124 292 F CA -0.616 57.491 58.000 0.178 0.000 1.008 292 F CB 1.225 40.402 39.000 0.295 0.000 1.139 292 F HN 0.589 nan 8.300 nan 0.000 0.452 293 Y N 3.580 123.734 120.300 -0.244 0.000 2.504 293 Y HA 0.482 5.032 4.550 0.001 0.000 0.344 293 Y C -1.044 174.643 175.900 -0.355 0.000 1.023 293 Y CA -1.030 56.918 58.100 -0.254 0.000 1.020 293 Y CB 2.099 40.296 38.460 -0.438 0.000 1.282 293 Y HN 0.499 nan 8.280 nan 0.000 0.454 294 T N 7.236 121.267 114.554 -0.872 0.000 2.801 294 T HA 0.360 4.710 4.350 0.001 0.000 0.306 294 T C -0.657 173.462 174.700 -0.968 0.000 1.020 294 T CA -0.308 61.415 62.100 -0.628 0.000 0.948 294 T CB -0.559 68.158 68.868 -0.251 0.000 0.962 294 T HN 0.360 nan 8.240 nan 0.000 0.465 295 F N 2.642 122.230 119.950 -0.603 0.000 2.607 295 F HA 0.078 4.605 4.527 0.001 0.000 0.374 295 F C 1.785 177.453 175.800 -0.221 0.000 1.104 295 F CA 0.269 58.044 58.000 -0.376 0.000 1.296 295 F CB 0.704 39.586 39.000 -0.197 0.000 1.085 295 F HN 0.453 nan 8.300 nan 0.000 0.584 296 Q N 1.152 120.980 119.800 0.047 0.000 2.211 296 Q HA 0.171 4.511 4.340 0.001 0.000 0.242 296 Q C -0.281 175.730 176.000 0.018 0.000 0.825 296 Q CA 0.293 56.100 55.803 0.006 0.000 0.951 296 Q CB 1.089 29.803 28.738 -0.039 0.000 1.130 296 Q HN 0.623 nan 8.270 nan 0.000 0.496 297 Q N 1.022 120.919 119.800 0.161 0.000 2.372 297 Q HA 0.480 4.820 4.340 0.001 0.000 0.273 297 Q C -2.487 173.712 176.000 0.332 0.000 1.078 297 Q CA -1.761 54.088 55.803 0.076 0.000 0.806 297 Q CB 3.040 31.730 28.738 -0.081 0.000 1.332 297 Q HN -0.019 nan 8.270 nan 0.000 0.435 298 P HA 0.544 nan 4.420 nan 0.000 0.279 298 P C -0.112 177.436 177.300 0.412 0.000 1.276 298 P CA 0.160 63.461 63.100 0.334 0.000 0.801 298 P CB 1.153 33.017 31.700 0.272 0.000 1.127 299 G N -0.687 108.306 108.800 0.323 0.000 2.423 299 G HA2 -0.053 3.908 3.960 0.001 0.000 0.684 299 G HA3 -0.053 3.908 3.960 0.001 0.000 0.684 299 G C -1.345 173.723 174.900 0.281 0.000 1.309 299 G CA -0.540 44.706 45.100 0.242 0.000 0.950 299 G HN 0.709 nan 8.290 nan 0.000 0.587 300 I N 0.438 121.100 120.570 0.154 0.000 2.371 300 I HA 0.678 4.848 4.170 0.001 0.000 0.290 300 I C -0.643 175.575 176.117 0.169 0.000 1.028 300 I CA -0.938 60.465 61.300 0.171 0.000 1.345 300 I CB 0.338 38.351 38.000 0.022 0.000 1.407 300 I HN 0.477 nan 8.210 nan 0.000 0.501 301 Y N 5.735 126.139 120.300 0.174 0.000 2.468 301 Y HA 0.682 5.233 4.550 0.001 0.000 0.342 301 Y C 0.346 176.405 175.900 0.265 0.000 1.021 301 Y CA -0.792 57.455 58.100 0.245 0.000 1.079 301 Y CB 1.917 40.599 38.460 0.371 0.000 1.226 301 Y HN 0.607 nan 8.280 nan 0.000 0.460 302 A N 2.095 125.172 122.820 0.429 0.000 2.324 302 A HA 0.628 4.948 4.320 0.001 0.000 0.330 302 A C -2.113 175.792 177.584 0.534 0.000 1.165 302 A CA -0.583 51.736 52.037 0.469 0.000 0.813 302 A CB 0.510 19.740 19.000 0.385 0.000 1.197 302 A HN 0.681 nan 8.150 nan 0.000 0.484 303 Y N 2.496 123.032 120.300 0.393 0.000 2.326 303 Y HA 0.530 5.080 4.550 0.001 0.000 0.331 303 Y C -0.407 175.671 175.900 0.297 0.000 0.962 303 Y CA -0.706 57.589 58.100 0.326 0.000 1.167 303 Y CB 1.619 40.311 38.460 0.386 0.000 1.148 303 Y HN 0.942 nan 8.280 nan 0.000 0.463 304 V N 3.121 122.936 119.914 -0.166 0.000 3.160 304 V HA 0.600 4.720 4.120 0.001 0.000 0.310 304 V C -1.231 174.743 176.094 -0.201 0.000 1.181 304 V CA -1.151 61.078 62.300 -0.120 0.000 1.047 304 V CB 2.062 33.734 31.823 -0.252 0.000 1.068 304 V HN 0.811 nan 8.190 nan 0.000 0.441 305 N N 1.207 119.844 118.700 -0.106 0.000 2.408 305 N HA 0.159 4.900 4.740 0.001 0.000 0.257 305 N C 0.354 175.779 175.510 -0.141 0.000 1.064 305 N CA 0.008 52.989 53.050 -0.114 0.000 0.952 305 N CB 0.371 38.804 38.487 -0.090 0.000 1.093 305 N HN 0.956 nan 8.380 nan 0.000 0.490 306 H N 3.134 122.101 119.070 -0.172 0.000 2.611 306 H HA -0.007 4.549 4.556 0.001 0.000 0.283 306 H C -0.341 174.934 175.328 -0.088 0.000 1.075 306 H CA 0.242 56.206 56.048 -0.140 0.000 1.184 306 H CB -0.210 29.446 29.762 -0.176 0.000 1.294 306 H HN 0.527 nan 8.280 nan 0.000 0.619 307 N N 1.356 120.058 118.700 0.003 0.000 2.558 307 N HA -0.001 4.739 4.740 0.001 0.000 0.233 307 N C 1.131 176.609 175.510 -0.054 0.000 1.038 307 N CA -0.272 52.788 53.050 0.016 0.000 0.934 307 N CB 0.328 38.816 38.487 0.001 0.000 1.175 307 N HN 0.306 nan 8.380 nan 0.000 0.512 308 L N 3.221 124.414 121.223 -0.048 0.000 2.263 308 L HA -0.183 4.157 4.340 0.001 0.000 0.216 308 L C 1.897 178.799 176.870 0.053 0.000 1.111 308 L CA 1.007 55.844 54.840 -0.005 0.000 0.773 308 L CB -0.220 41.861 42.059 0.037 0.000 0.906 308 L HN 0.573 nan 8.230 nan 0.000 0.439 309 I N -0.381 120.193 120.570 0.007 0.000 2.233 309 I HA -0.218 3.953 4.170 0.001 0.000 0.243 309 I C 2.452 178.537 176.117 -0.053 0.000 1.093 309 I CA 1.179 62.479 61.300 -0.001 0.000 1.380 309 I CB -0.256 37.738 38.000 -0.009 0.000 1.067 309 I HN 0.245 nan 8.210 nan 0.000 0.413 310 E N 1.095 121.243 120.200 -0.086 0.000 2.077 310 E HA -0.222 4.129 4.350 0.001 0.000 0.193 310 E C 2.311 178.768 176.600 -0.237 0.000 0.989 310 E CA 1.379 57.693 56.400 -0.143 0.000 0.800 310 E CB -0.167 29.456 29.700 -0.130 0.000 0.746 310 E HN 0.522 nan 8.360 nan 0.000 0.452 311 A N 0.577 123.223 122.820 -0.290 0.000 1.854 311 A HA -0.091 4.230 4.320 0.001 0.000 0.214 311 A C 1.727 178.936 177.584 -0.625 0.000 1.192 311 A CA 1.066 52.781 52.037 -0.536 0.000 0.611 311 A CB -0.505 18.079 19.000 -0.693 0.000 0.832 311 A HN 0.189 nan 8.150 nan 0.000 0.442 312 F N -0.991 118.882 119.950 -0.129 0.000 2.746 312 F HA 0.184 4.712 4.527 0.001 0.000 0.297 312 F C 2.261 178.008 175.800 -0.087 0.000 1.113 312 F CA 0.421 58.363 58.000 -0.096 0.000 1.367 312 F CB 0.495 39.448 39.000 -0.078 0.000 1.111 312 F HN 0.135 nan 8.300 nan 0.000 0.590 313 E N -0.515 119.699 120.200 0.024 0.000 2.256 313 E HA 0.136 4.487 4.350 0.001 0.000 0.198 313 E C 1.806 178.359 176.600 -0.079 0.000 0.908 313 E CA 0.482 56.876 56.400 -0.011 0.000 0.915 313 E CB 0.028 29.721 29.700 -0.013 0.000 0.890 313 E HN 0.224 nan 8.360 nan 0.000 0.484 314 L N -0.486 120.663 121.223 -0.124 0.000 2.529 314 L HA 0.241 4.582 4.340 0.001 0.000 0.223 314 L C 1.467 178.229 176.870 -0.180 0.000 1.113 314 L CA 1.250 55.989 54.840 -0.169 0.000 0.861 314 L CB 0.140 42.099 42.059 -0.167 0.000 1.012 314 L HN 0.323 nan 8.230 nan 0.000 0.461 315 G N -1.437 107.232 108.800 -0.219 0.000 2.192 315 G HA2 -0.175 3.786 3.960 0.001 0.000 0.193 315 G HA3 -0.175 3.786 3.960 0.001 0.000 0.193 315 G C 0.693 175.315 174.900 -0.463 0.000 0.999 315 G CA -0.061 44.885 45.100 -0.257 0.000 0.659 315 G HN 0.474 nan 8.290 nan 0.000 0.503 316 A N 0.268 122.732 122.820 -0.593 0.000 3.051 316 A HA 0.799 5.119 4.320 0.001 0.000 0.257 316 A C 0.785 177.794 177.584 -0.959 0.000 1.785 316 A CA 1.358 52.767 52.037 -1.046 0.000 1.420 316 A CB -0.795 17.751 19.000 -0.756 0.000 1.063 316 A HN 2.042 nan 8.150 nan 0.000 0.630 317 A N 0.334 122.736 122.820 -0.696 0.000 2.427 317 A HA 0.839 5.160 4.320 0.001 0.000 0.298 317 A C -0.230 177.379 177.584 0.041 0.000 1.036 317 A CA 0.162 52.041 52.037 -0.263 0.000 0.701 317 A CB 1.238 19.980 19.000 -0.430 0.000 1.250 317 A HN 1.714 nan 8.150 nan 0.000 0.412 318 A N 1.620 124.627 122.820 0.311 0.000 2.479 318 A HA 0.881 5.201 4.320 0.001 0.000 0.296 318 A C -0.828 176.942 177.584 0.309 0.000 1.121 318 A CA -0.534 51.629 52.037 0.209 0.000 0.743 318 A CB 1.027 20.178 19.000 0.253 0.000 1.323 318 A HN 0.962 nan 8.150 nan 0.000 0.415 319 H N -0.941 118.155 119.070 0.045 0.000 2.622 319 H HA 0.593 5.150 4.556 0.001 0.000 0.363 319 H C -1.827 173.449 175.328 -0.086 0.000 1.151 319 H CA -0.440 55.663 56.048 0.091 0.000 1.184 319 H CB 2.057 31.865 29.762 0.076 0.000 1.643 319 H HN 0.506 nan 8.280 nan 0.000 0.531 320 F N 1.671 121.743 119.950 0.203 0.000 2.493 320 F HA 0.313 4.840 4.527 0.001 0.000 0.329 320 F C -0.201 175.641 175.800 0.071 0.000 1.126 320 F CA -0.762 57.264 58.000 0.042 0.000 0.937 320 F CB 1.556 40.575 39.000 0.032 0.000 1.146 320 F HN 0.212 nan 8.300 nan 0.000 0.442 321 K N 3.950 124.430 120.400 0.135 0.000 2.263 321 K HA 0.595 4.915 4.320 0.001 0.000 0.272 321 K C -1.217 175.413 176.600 0.051 0.000 1.033 321 K CA -0.589 55.768 56.287 0.117 0.000 0.884 321 K CB 1.819 34.363 32.500 0.073 0.000 1.107 321 K HN 0.298 nan 8.250 nan 0.000 0.460 322 V N 2.909 122.871 119.914 0.081 0.000 2.417 322 V HA 0.236 4.356 4.120 0.001 0.000 0.291 322 V C 0.474 176.614 176.094 0.076 0.000 1.024 322 V CA -0.866 61.422 62.300 -0.020 0.000 0.861 322 V CB 1.396 33.164 31.823 -0.092 0.000 0.985 322 V HN 0.881 nan 8.190 nan 0.000 0.436 323 T N 1.400 115.979 114.554 0.042 0.000 2.881 323 T HA 0.917 5.267 4.350 0.001 0.000 0.278 323 T C 0.290 175.036 174.700 0.078 0.000 0.982 323 T CA 0.136 62.278 62.100 0.069 0.000 0.989 323 T CB 1.755 70.654 68.868 0.051 0.000 1.058 323 T HN 1.828 nan 8.240 nan 0.000 0.529 324 G N 0.359 109.212 108.800 0.088 0.000 2.343 324 G HA2 0.246 4.207 3.960 0.001 0.000 0.465 324 G HA3 0.246 4.207 3.960 0.001 0.000 0.465 324 G C -1.161 173.809 174.900 0.115 0.000 1.282 324 G CA -0.406 44.746 45.100 0.087 0.000 0.996 324 G HN 1.153 nan 8.290 nan 0.000 0.521 325 E N -0.153 120.109 120.200 0.103 0.000 2.231 325 E HA 0.435 4.786 4.350 0.001 0.000 0.277 325 E C -0.159 176.533 176.600 0.153 0.000 0.999 325 E CA -1.038 55.441 56.400 0.132 0.000 0.827 325 E CB 1.826 31.583 29.700 0.095 0.000 1.101 325 E HN 0.691 nan 8.360 nan 0.000 0.393 326 W N 3.921 125.256 121.300 0.058 0.000 2.190 326 W HA 0.086 4.747 4.660 0.001 0.000 0.330 326 W C -0.638 175.915 176.519 0.058 0.000 1.299 326 W CA -0.240 57.143 57.345 0.062 0.000 1.215 326 W CB 1.058 30.548 29.460 0.050 0.000 1.147 326 W HN 0.601 nan 8.180 nan 0.000 0.563 327 N N 4.535 122.725 118.700 -0.850 0.000 2.546 327 N HA 0.010 4.751 4.740 0.001 0.000 0.238 327 N C 0.337 175.604 175.510 -0.405 0.000 0.984 327 N CA -0.003 52.763 53.050 -0.475 0.000 0.935 327 N CB 0.458 38.714 38.487 -0.386 0.000 1.122 327 N HN 0.400 nan 8.380 nan 0.000 0.510 328 D N 1.372 121.783 120.400 0.018 0.000 2.348 328 D HA -0.140 4.500 4.640 0.001 0.000 0.216 328 D C 0.751 177.111 176.300 0.101 0.000 0.970 328 D CA 0.689 54.814 54.000 0.209 0.000 0.889 328 D CB 0.500 41.444 40.800 0.241 0.000 0.912 328 D HN 0.611 nan 8.370 nan 0.000 0.524 329 D N 0.513 120.925 120.400 0.021 0.000 2.123 329 D HA -0.057 4.583 4.640 0.001 0.000 0.200 329 D C 2.258 178.563 176.300 0.007 0.000 0.976 329 D CA 0.551 54.561 54.000 0.016 0.000 0.831 329 D CB 0.001 40.798 40.800 -0.004 0.000 0.974 329 D HN 0.153 nan 8.370 nan 0.000 0.469 330 L N -1.010 120.189 121.223 -0.039 0.000 2.131 330 L HA 0.125 4.465 4.340 0.001 0.000 0.206 330 L C 1.181 178.066 176.870 0.026 0.000 1.087 330 L CA 0.434 55.254 54.840 -0.033 0.000 0.767 330 L CB -0.011 41.987 42.059 -0.101 0.000 0.917 330 L HN 0.139 nan 8.230 nan 0.000 0.441 331 M N -1.205 118.435 119.600 0.067 0.000 2.365 331 M HA 0.328 4.808 4.480 0.001 0.000 0.288 331 M C -1.498 175.063 176.300 0.434 0.000 1.152 331 M CA -0.110 55.333 55.300 0.238 0.000 0.948 331 M CB 2.401 35.196 32.600 0.324 0.000 1.729 331 M HN -0.227 nan 8.290 nan 0.000 0.487 332 T N 1.319 116.054 114.554 0.301 0.000 2.942 332 T HA 0.377 4.728 4.350 0.001 0.000 0.327 332 T C -1.638 173.136 174.700 0.122 0.000 1.360 332 T CA -0.389 61.863 62.100 0.253 0.000 1.055 332 T CB 1.875 70.866 68.868 0.205 0.000 1.261 332 T HN 0.657 nan 8.240 nan 0.000 0.485 333 S N 3.227 118.957 115.700 0.050 0.000 2.473 333 S HA 0.321 4.791 4.470 0.001 0.000 0.312 333 S C 1.505 176.114 174.600 0.015 0.000 1.087 333 S CA -0.654 57.553 58.200 0.012 0.000 1.077 333 S CB -0.218 62.957 63.200 -0.041 0.000 1.065 333 S HN 0.544 nan 8.310 nan 0.000 0.510 334 V N 4.801 124.731 119.914 0.027 0.000 2.332 334 V HA -0.012 4.108 4.120 0.001 0.000 0.248 334 V C 0.792 176.892 176.094 0.010 0.000 1.055 334 V CA 1.294 63.608 62.300 0.023 0.000 1.038 334 V CB -0.508 31.331 31.823 0.026 0.000 0.651 334 V HN 0.735 nan 8.190 nan 0.000 0.450 335 L N 0.157 121.383 121.223 0.005 0.000 2.457 335 L HA 0.760 5.100 4.340 0.001 0.000 0.266 335 L C -0.043 176.820 176.870 -0.010 0.000 0.979 335 L CA -0.557 54.281 54.840 -0.002 0.000 0.857 335 L CB 0.895 42.954 42.059 0.000 0.000 1.213 335 L HN 0.048 nan 8.230 nan 0.000 0.418 336 A N 5.668 128.477 122.820 -0.018 0.000 2.425 336 A HA 0.583 4.904 4.320 0.001 0.000 0.242 336 A C -2.176 175.395 177.584 -0.023 0.000 1.077 336 A CA -0.895 51.125 52.037 -0.028 0.000 0.781 336 A CB -0.765 18.213 19.000 -0.036 0.000 1.020 336 A HN 0.685 nan 8.150 nan 0.000 0.494 337 P HA 0.056 nan 4.420 nan 0.000 0.257 337 P C -0.211 177.078 177.300 -0.019 0.000 1.162 337 P CA 1.174 64.261 63.100 -0.021 0.000 0.762 337 P CB 0.217 31.902 31.700 -0.026 0.000 0.753 338 S N 1.277 116.968 115.700 -0.015 0.000 2.636 338 S HA 0.691 5.161 4.470 0.001 0.000 0.268 338 S C 0.184 174.777 174.600 -0.010 0.000 1.159 338 S CA -0.634 57.558 58.200 -0.013 0.000 0.815 338 S CB 0.751 63.944 63.200 -0.012 0.000 1.130 338 S HN 0.506 nan 8.310 nan 0.000 0.471 339 G N 0.000 108.794 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925