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 3b8s_1_B DATA FIRST_RESID 22 DATA SEQUENCE APTAPSIDMY GSNNLQFSKI ELAMETTSGY NDMVKYHELA KIKVKFNQWS DATA SEQUENCE GTSGDTYNVY FDGVKVATGA ITGSQTTASF EYGQGGLYQM EIEAcDATGc DATA SEQUENCE SKSAPVEITI ADTDGSHLKP LTMNVDPNNK SYNTDPSIVM GTYFVEWGIY DATA SEQUENCE GRDYTVDNMP VDNLTHILYG FIPIcGPNES VKSVGGNSFN ALQTAcRGVN DATA SEQUENCE DYEVVIHDPW AAYQKSFPQA GHEYSTPIKG NYAMLMALKQ RNPDLKIIPS DATA SEQUENCE IGGWTLSDPF YDFVDKKNRD TFVASVKKFL KTWKFYDGVD IDWEFPGGGG DATA SEQUENCE AAADKGDPVN DGPAYIALMR ELRVMLDELE AETGRTYELT SAIGVGYDKI DATA SEQUENCE EDVDYADAVQ YMDYIFAMTY DFYGGWNNVP GHQTALYcGS FMRPGQcDGG DATA SEQUENCE GVDENGEPYK GPAYTADNGI QLLLAQGVPA NKLVLGTAMY GRGWEGVTPD DATA SEQUENCE TLTDPNDPMT GTATGKLKGS TAQGVWEDGV IDYKGIKSFM LGANNTGING DATA SEQUENCE FEYGYDAQAE APWVWNRSTG ELITFDDHRS VLAKGNYAKS LGLAGLFSWE DATA SEQUENCE IDADNGDILN AMHEGMA 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.593 177.584 0.015 0.000 1.274 22 A CA 0.000 52.043 52.037 0.010 0.000 0.836 22 A CB 0.000 19.003 19.000 0.005 0.000 0.831 23 P HA 0.502 nan 4.420 nan 0.000 0.279 23 P C -0.045 177.270 177.300 0.026 0.000 1.282 23 P CA -0.168 62.948 63.100 0.027 0.000 0.788 23 P CB 0.304 32.026 31.700 0.036 0.000 1.139 24 T N 0.521 115.095 114.554 0.034 0.000 2.853 24 T HA 0.354 4.706 4.350 0.003 0.000 0.298 24 T C 0.404 175.120 174.700 0.027 0.000 0.978 24 T CA -0.126 61.995 62.100 0.035 0.000 1.152 24 T CB -0.153 68.745 68.868 0.049 0.000 0.914 24 T HN 0.512 nan 8.240 nan 0.000 0.539 25 A N 6.255 129.083 122.820 0.014 0.000 2.546 25 A HA 0.333 4.655 4.320 0.003 0.000 0.243 25 A C -1.974 175.600 177.584 -0.016 0.000 1.063 25 A CA -1.080 50.950 52.037 -0.011 0.000 0.757 25 A CB -0.481 18.512 19.000 -0.012 0.000 0.991 25 A HN 0.504 nan 8.150 nan 0.000 0.503 26 P HA 0.077 nan 4.420 nan 0.000 0.265 26 P C -0.271 177.009 177.300 -0.033 0.000 1.187 26 P CA 0.346 63.374 63.100 -0.120 0.000 0.766 26 P CB 0.680 32.007 31.700 -0.623 0.000 0.820 27 S N 3.188 118.932 115.700 0.073 0.000 2.566 27 S HA 0.430 4.901 4.470 0.003 0.000 0.324 27 S C -0.251 174.431 174.600 0.135 0.000 1.081 27 S CA -0.775 57.477 58.200 0.087 0.000 1.105 27 S CB -0.471 62.791 63.200 0.104 0.000 0.981 27 S HN 0.191 nan 8.310 nan 0.000 0.464 28 I N 4.242 124.879 120.570 0.113 0.000 2.505 28 I HA 0.115 4.286 4.170 0.003 0.000 0.287 28 I C 0.447 176.652 176.117 0.146 0.000 1.104 28 I CA -0.131 61.257 61.300 0.148 0.000 1.387 28 I CB 0.446 38.516 38.000 0.116 0.000 1.404 28 I HN 0.548 nan 8.210 nan 0.000 0.528 29 D N 7.116 127.610 120.400 0.157 0.000 2.435 29 D HA 0.038 4.680 4.640 0.003 0.000 0.230 29 D C 0.845 177.233 176.300 0.147 0.000 1.215 29 D CA -0.220 53.871 54.000 0.150 0.000 0.947 29 D CB 0.728 41.610 40.800 0.137 0.000 1.048 29 D HN 0.498 nan 8.370 nan 0.000 0.512 30 M N 4.541 124.228 119.600 0.145 0.000 2.082 30 M HA -0.261 4.220 4.480 0.003 0.000 0.258 30 M C 1.405 177.788 176.300 0.137 0.000 1.071 30 M CA 1.647 57.026 55.300 0.131 0.000 1.103 30 M CB -0.519 32.155 32.600 0.124 0.000 1.307 30 M HN 0.488 nan 8.290 nan 0.000 0.409 31 Y N 0.111 120.438 120.300 0.044 0.000 2.293 31 Y HA 0.052 4.604 4.550 0.002 0.000 0.291 31 Y C 2.036 177.959 175.900 0.039 0.000 1.137 31 Y CA 1.813 59.933 58.100 0.034 0.000 1.202 31 Y CB -0.729 37.751 38.460 0.033 0.000 0.990 31 Y HN 0.361 nan 8.280 nan 0.000 0.537 32 G N -1.873 106.994 108.800 0.113 0.000 2.744 32 G HA2 -0.080 3.882 3.960 0.003 0.000 0.211 32 G HA3 -0.080 3.882 3.960 0.003 0.000 0.211 32 G C 0.917 175.825 174.900 0.013 0.000 1.143 32 G CA 0.710 45.837 45.100 0.044 0.000 0.788 32 G HN 0.324 nan 8.290 nan 0.000 0.534 33 S N 0.491 116.204 115.700 0.023 0.000 2.526 33 S HA 0.192 4.663 4.470 0.003 0.000 0.245 33 S C 0.544 175.097 174.600 -0.079 0.000 1.103 33 S CA -0.554 57.684 58.200 0.063 0.000 1.095 33 S CB -0.094 63.211 63.200 0.176 0.000 0.826 33 S HN 0.482 nan 8.310 nan 0.000 0.468 34 N N 2.847 121.456 118.700 -0.152 0.000 2.740 34 N HA -0.214 4.528 4.740 0.003 0.000 0.248 34 N C -0.476 174.880 175.510 -0.256 0.000 1.062 34 N CA 0.669 53.580 53.050 -0.232 0.000 0.704 34 N CB -1.570 36.765 38.487 -0.253 0.000 0.968 34 N HN 0.345 nan 8.380 nan 0.000 0.547 35 N N -0.310 118.292 118.700 -0.163 0.000 2.708 35 N HA -0.231 4.510 4.740 0.003 0.000 0.249 35 N C -0.135 175.292 175.510 -0.138 0.000 1.097 35 N CA 1.356 54.359 53.050 -0.078 0.000 0.710 35 N CB -1.257 37.219 38.487 -0.019 0.000 1.032 35 N HN 0.677 nan 8.380 nan 0.000 0.551 36 L N -2.923 118.164 121.223 -0.227 0.000 3.737 36 L HA -0.312 4.029 4.340 0.003 0.000 0.418 36 L C -0.162 176.385 176.870 -0.540 0.000 1.216 36 L CA 1.077 55.742 54.840 -0.291 0.000 0.915 36 L CB -0.896 41.179 42.059 0.028 0.000 1.834 36 L HN 0.299 nan 8.230 nan 0.000 0.943 37 Q N 0.316 119.648 119.800 -0.779 0.000 2.372 37 Q HA 0.638 4.979 4.340 0.003 0.000 0.259 37 Q C -0.434 175.071 176.000 -0.826 0.000 0.993 37 Q CA 0.132 55.599 55.803 -0.560 0.000 0.854 37 Q CB 1.266 29.831 28.738 -0.289 0.000 1.231 37 Q HN 0.188 nan 8.270 nan 0.000 0.462 38 F N -0.119 119.799 119.950 -0.053 0.000 2.631 38 F HA 0.653 5.181 4.527 0.002 0.000 0.328 38 F C 0.442 176.180 175.800 -0.103 0.000 1.067 38 F CA -1.017 56.938 58.000 -0.075 0.000 0.969 38 F CB 2.084 41.040 39.000 -0.073 0.000 1.332 38 F HN 0.260 nan 8.300 nan 0.000 0.490 39 S N -0.394 115.363 115.700 0.096 0.000 2.535 39 S HA 0.309 4.780 4.470 0.003 0.000 0.272 39 S C -0.098 174.458 174.600 -0.073 0.000 1.149 39 S CA -0.780 57.393 58.200 -0.045 0.000 0.888 39 S CB 1.702 64.849 63.200 -0.089 0.000 1.110 39 S HN 0.687 nan 8.310 nan 0.000 0.463 40 K N 1.824 122.129 120.400 -0.158 0.000 2.296 40 K HA 0.206 4.528 4.320 0.003 0.000 0.200 40 K C 0.485 176.762 176.600 -0.538 0.000 1.048 40 K CA 0.727 56.821 56.287 -0.320 0.000 0.966 40 K CB 0.091 32.362 32.500 -0.382 0.000 0.754 40 K HN 0.583 nan 8.250 nan 0.000 0.466 41 I N 1.425 121.762 120.570 -0.388 0.000 2.378 41 I HA 0.077 4.248 4.170 0.003 0.000 0.291 41 I C -0.867 175.097 176.117 -0.254 0.000 0.992 41 I CA -0.659 60.400 61.300 -0.401 0.000 1.154 41 I CB 1.349 39.161 38.000 -0.314 0.000 1.315 41 I HN -0.035 nan 8.210 nan 0.000 0.448 42 E N 8.338 128.372 120.200 -0.277 0.000 2.081 42 E HA 0.425 4.777 4.350 0.003 0.000 0.281 42 E C -1.690 174.808 176.600 -0.170 0.000 0.986 42 E CA -0.564 55.757 56.400 -0.133 0.000 0.796 42 E CB 0.933 30.644 29.700 0.019 0.000 1.085 42 E HN 0.591 nan 8.360 nan 0.000 0.398 43 L N 3.562 124.711 121.223 -0.124 0.000 2.356 43 L HA 0.534 4.875 4.340 0.003 0.000 0.277 43 L C -0.009 176.882 176.870 0.034 0.000 0.996 43 L CA -1.013 53.758 54.840 -0.114 0.000 0.822 43 L CB 1.855 43.791 42.059 -0.206 0.000 1.256 43 L HN 0.571 nan 8.230 nan 0.000 0.413 44 A N 4.034 126.915 122.820 0.103 0.000 2.520 44 A HA 0.330 4.652 4.320 0.003 0.000 0.245 44 A C 0.749 178.452 177.584 0.198 0.000 1.072 44 A CA 0.115 52.231 52.037 0.132 0.000 0.761 44 A CB 0.407 19.488 19.000 0.134 0.000 1.004 44 A HN 0.817 nan 8.150 nan 0.000 0.499 45 M N 0.834 120.506 119.600 0.120 0.000 2.449 45 M HA 0.139 4.620 4.480 0.003 0.000 0.262 45 M C 0.805 177.182 176.300 0.128 0.000 1.152 45 M CA 0.941 56.307 55.300 0.112 0.000 1.104 45 M CB -0.183 32.411 32.600 -0.009 0.000 1.416 45 M HN 0.885 nan 8.290 nan 0.000 0.519 46 E N 0.128 120.390 120.200 0.103 0.000 2.676 46 E HA 0.094 4.446 4.350 0.003 0.000 0.222 46 E C -0.162 176.481 176.600 0.072 0.000 0.968 46 E CA -0.079 56.378 56.400 0.094 0.000 1.090 46 E CB 1.042 30.796 29.700 0.091 0.000 1.066 46 E HN 0.338 nan 8.360 nan 0.000 0.496 47 T N -2.611 111.993 114.554 0.083 0.000 2.865 47 T HA 0.598 4.950 4.350 0.003 0.000 0.294 47 T C -0.216 174.535 174.700 0.085 0.000 1.119 47 T CA -0.815 61.326 62.100 0.068 0.000 1.007 47 T CB 2.134 71.040 68.868 0.064 0.000 1.225 47 T HN -0.215 nan 8.240 nan 0.000 0.515 48 T N 1.672 116.267 114.554 0.069 0.000 2.881 48 T HA 0.769 5.121 4.350 0.003 0.000 0.291 48 T C -0.318 174.427 174.700 0.075 0.000 0.990 48 T CA -0.654 61.495 62.100 0.082 0.000 0.976 48 T CB 1.228 70.134 68.868 0.063 0.000 0.970 48 T HN 1.076 nan 8.240 nan 0.000 0.438 49 S N 1.829 117.587 115.700 0.097 0.000 3.070 49 S HA 0.860 5.332 4.470 0.003 0.000 0.320 49 S C 0.390 175.056 174.600 0.111 0.000 1.215 49 S CA -0.826 57.424 58.200 0.084 0.000 0.956 49 S CB 0.468 63.709 63.200 0.068 0.000 1.337 49 S HN 0.879 nan 8.310 nan 0.000 0.639 50 G N -0.252 108.608 108.800 0.100 0.000 2.554 50 G HA2 0.299 4.261 3.960 0.003 0.000 0.238 50 G HA3 0.299 4.261 3.960 0.003 0.000 0.238 50 G C 0.187 175.200 174.900 0.188 0.000 1.259 50 G CA -0.057 45.121 45.100 0.131 0.000 0.843 50 G HN 0.726 nan 8.290 nan 0.000 0.582 51 Y N 1.568 121.940 120.300 0.119 0.000 2.128 51 Y HA -0.218 4.333 4.550 0.002 0.000 0.284 51 Y C 2.554 178.541 175.900 0.144 0.000 1.154 51 Y CA 2.379 60.581 58.100 0.171 0.000 1.149 51 Y CB 0.065 38.639 38.460 0.190 0.000 0.976 51 Y HN 0.499 nan 8.280 nan 0.000 0.505 52 N N 0.238 119.003 118.700 0.109 0.000 2.381 52 N HA -0.150 4.592 4.740 0.003 0.000 0.182 52 N C 1.311 176.800 175.510 -0.035 0.000 1.025 52 N CA 1.486 54.538 53.050 0.004 0.000 0.888 52 N CB -0.387 38.147 38.487 0.078 0.000 0.965 52 N HN 0.523 nan 8.380 nan 0.000 0.438 53 D N 0.159 120.562 120.400 0.005 0.000 2.162 53 D HA 0.093 4.734 4.640 0.003 0.000 0.205 53 D C 1.861 178.159 176.300 -0.002 0.000 0.964 53 D CA 0.683 54.689 54.000 0.011 0.000 0.847 53 D CB 0.187 41.012 40.800 0.042 0.000 0.988 53 D HN 0.106 nan 8.370 nan 0.000 0.480 54 M N -0.438 119.168 119.600 0.011 0.000 2.334 54 M HA 0.064 4.546 4.480 0.003 0.000 0.266 54 M C 0.045 176.306 176.300 -0.065 0.000 1.082 54 M CA 0.484 55.815 55.300 0.051 0.000 1.141 54 M CB 0.896 33.616 32.600 0.200 0.000 1.380 54 M HN -0.214 nan 8.290 nan 0.000 0.440 55 V N 1.648 121.422 119.914 -0.234 0.000 2.350 55 V HA 0.283 4.404 4.120 0.003 0.000 0.285 55 V C -0.627 175.254 176.094 -0.355 0.000 1.014 55 V CA -0.691 61.381 62.300 -0.380 0.000 0.831 55 V CB 1.279 32.750 31.823 -0.586 0.000 1.000 55 V HN 0.181 nan 8.190 nan 0.000 0.433 56 K N 4.605 124.796 120.400 -0.348 0.000 2.572 56 K HA 0.413 4.734 4.320 0.003 0.000 0.244 56 K C -1.307 174.906 176.600 -0.645 0.000 0.965 56 K CA -0.635 55.407 56.287 -0.409 0.000 0.943 56 K CB 1.873 34.178 32.500 -0.324 0.000 1.154 56 K HN 0.647 nan 8.250 nan 0.000 0.447 57 Y N 3.650 123.596 120.300 -0.590 0.000 2.336 57 Y HA 0.133 4.684 4.550 0.002 0.000 0.335 57 Y C -0.159 175.444 175.900 -0.495 0.000 1.046 57 Y CA -0.017 57.755 58.100 -0.546 0.000 1.198 57 Y CB 0.529 38.734 38.460 -0.426 0.000 1.182 57 Y HN 0.495 nan 8.280 nan 0.000 0.502 58 H N 5.215 123.915 119.070 -0.617 0.000 2.457 58 H HA 0.165 4.722 4.556 0.002 0.000 0.335 58 H C 0.693 175.786 175.328 -0.392 0.000 1.115 58 H CA -0.635 55.191 56.048 -0.370 0.000 1.219 58 H CB 1.787 31.371 29.762 -0.296 0.000 1.471 58 H HN 0.767 nan 8.280 nan 0.000 0.491 59 E N 1.873 122.062 120.200 -0.018 0.000 2.118 59 E HA -0.047 4.304 4.350 0.003 0.000 0.195 59 E C 0.293 176.856 176.600 -0.061 0.000 0.992 59 E CA 0.943 57.341 56.400 -0.003 0.000 0.804 59 E CB 0.347 30.056 29.700 0.014 0.000 0.741 59 E HN 0.448 nan 8.360 nan 0.000 0.458 60 L N -0.019 121.158 121.223 -0.076 0.000 2.386 60 L HA 0.491 4.833 4.340 0.003 0.000 0.271 60 L C -0.268 176.537 176.870 -0.109 0.000 0.993 60 L CA -1.049 53.735 54.840 -0.094 0.000 0.819 60 L CB 1.922 43.931 42.059 -0.083 0.000 1.294 60 L HN -0.197 nan 8.230 nan 0.000 0.414 61 A N 2.639 125.406 122.820 -0.089 0.000 2.440 61 A HA 0.307 4.628 4.320 0.003 0.000 0.251 61 A C -0.126 177.361 177.584 -0.162 0.000 1.089 61 A CA -0.185 51.798 52.037 -0.089 0.000 0.779 61 A CB 0.006 18.997 19.000 -0.015 0.000 1.022 61 A HN 0.707 nan 8.150 nan 0.000 0.492 62 K N 2.631 122.917 120.400 -0.190 0.000 2.316 62 K HA 0.333 4.655 4.320 0.003 0.000 0.289 62 K C -0.618 175.762 176.600 -0.365 0.000 1.070 62 K CA -0.028 56.102 56.287 -0.261 0.000 0.928 62 K CB 0.597 32.962 32.500 -0.225 0.000 1.039 62 K HN 0.513 nan 8.250 nan 0.000 0.480 63 I N 3.190 123.348 120.570 -0.687 0.000 2.336 63 I HA 0.271 4.443 4.170 0.003 0.000 0.292 63 I C -0.040 175.589 176.117 -0.814 0.000 0.991 63 I CA -0.541 60.021 61.300 -1.230 0.000 1.227 63 I CB 1.159 38.082 38.000 -1.795 0.000 1.366 63 I HN 0.475 nan 8.210 nan 0.000 0.466 64 K N 5.338 125.410 120.400 -0.547 0.000 2.559 64 K HA 0.538 4.859 4.320 0.003 0.000 0.249 64 K C -1.304 175.340 176.600 0.075 0.000 0.958 64 K CA -0.449 55.763 56.287 -0.125 0.000 0.901 64 K CB 2.340 34.850 32.500 0.016 0.000 1.124 64 K HN 0.327 nan 8.250 nan 0.000 0.437 65 V N 4.125 124.074 119.914 0.058 0.000 2.357 65 V HA 0.271 4.393 4.120 0.003 0.000 0.284 65 V C -0.156 176.006 176.094 0.114 0.000 1.018 65 V CA -0.882 61.528 62.300 0.184 0.000 0.841 65 V CB 1.314 33.283 31.823 0.243 0.000 0.991 65 V HN 0.557 nan 8.190 nan 0.000 0.437 66 K N 5.359 125.809 120.400 0.083 0.000 2.234 66 K HA 0.603 4.925 4.320 0.003 0.000 0.282 66 K C -0.812 175.817 176.600 0.049 0.000 1.039 66 K CA -0.172 56.094 56.287 -0.035 0.000 0.928 66 K CB 1.147 33.629 32.500 -0.031 0.000 1.039 66 K HN 0.639 nan 8.250 nan 0.000 0.470 67 F N 0.649 120.539 119.950 -0.101 0.000 2.576 67 F HA 0.446 4.975 4.527 0.003 0.000 0.313 67 F C -0.661 175.020 175.800 -0.199 0.000 1.078 67 F CA -1.223 56.710 58.000 -0.112 0.000 0.921 67 F CB 1.134 40.072 39.000 -0.105 0.000 1.232 67 F HN 0.410 nan 8.300 nan 0.000 0.459 68 N N 1.925 120.606 118.700 -0.030 0.000 2.370 68 N HA 0.361 5.102 4.740 0.003 0.000 0.303 68 N C -1.498 173.891 175.510 -0.201 0.000 1.103 68 N CA -0.767 52.053 53.050 -0.384 0.000 0.848 68 N CB 2.467 40.523 38.487 -0.718 0.000 1.235 68 N HN 0.906 nan 8.380 nan 0.000 0.496 69 Q N 1.152 120.770 119.800 -0.304 0.000 3.075 69 Q HA 0.193 4.534 4.340 0.003 0.000 0.318 69 Q C -0.203 175.756 176.000 -0.068 0.000 0.907 69 Q CA -0.476 55.275 55.803 -0.087 0.000 0.882 69 Q CB 0.492 29.235 28.738 0.009 0.000 1.386 69 Q HN 0.729 nan 8.270 nan 0.000 0.408 70 W N 0.571 121.903 121.300 0.053 0.000 2.374 70 W HA -0.087 4.575 4.660 0.002 0.000 0.288 70 W C 0.653 177.191 176.519 0.031 0.000 1.218 70 W CA 0.316 57.682 57.345 0.036 0.000 1.245 70 W CB 0.603 30.082 29.460 0.031 0.000 1.126 70 W HN 0.145 nan 8.180 nan 0.000 0.545 71 S N -1.417 114.431 115.700 0.246 0.000 2.599 71 S HA 0.698 5.170 4.470 0.003 0.000 0.287 71 S C 0.219 174.880 174.600 0.103 0.000 1.105 71 S CA -0.276 58.017 58.200 0.155 0.000 0.899 71 S CB 1.539 64.818 63.200 0.133 0.000 1.100 71 S HN 0.416 nan 8.310 nan 0.000 0.482 72 G N 1.542 110.389 108.800 0.078 0.000 2.693 72 G HA2 -0.147 3.815 3.960 0.003 0.000 0.226 72 G HA3 -0.147 3.815 3.960 0.003 0.000 0.226 72 G C -0.173 174.759 174.900 0.053 0.000 1.354 72 G CA -0.394 44.740 45.100 0.058 0.000 0.873 72 G HN 1.316 nan 8.290 nan 0.000 0.562 73 T N -2.186 112.393 114.554 0.043 0.000 2.897 73 T HA 0.599 4.951 4.350 0.003 0.000 0.294 73 T C 1.537 176.263 174.700 0.042 0.000 1.004 73 T CA 0.733 62.856 62.100 0.039 0.000 1.106 73 T CB 1.562 70.449 68.868 0.032 0.000 0.949 73 T HN 1.978 nan 8.240 nan 0.000 0.520 74 S N 1.062 116.787 115.700 0.042 0.000 2.502 74 S HA 0.519 4.991 4.470 0.003 0.000 0.215 74 S C 1.386 176.028 174.600 0.070 0.000 1.009 74 S CA -0.022 58.211 58.200 0.055 0.000 0.908 74 S CB -0.842 62.380 63.200 0.038 0.000 0.801 74 S HN 1.877 nan 8.310 nan 0.000 0.505 75 G N 1.519 110.350 108.800 0.052 0.000 2.681 75 G HA2 -0.167 3.795 3.960 0.003 0.000 0.220 75 G HA3 -0.167 3.795 3.960 0.003 0.000 0.220 75 G C -0.434 174.497 174.900 0.052 0.000 1.353 75 G CA 0.183 45.312 45.100 0.050 0.000 0.872 75 G HN 0.281 nan 8.290 nan 0.000 0.557 76 D N -0.552 119.875 120.400 0.044 0.000 2.615 76 D HA 0.202 4.843 4.640 0.003 0.000 0.259 76 D C 1.552 177.875 176.300 0.037 0.000 0.999 76 D CA 1.890 55.909 54.000 0.032 0.000 0.938 76 D CB 0.366 41.171 40.800 0.009 0.000 1.121 76 D HN 0.937 nan 8.370 nan 0.000 0.487 77 T N -1.008 113.565 114.554 0.030 0.000 2.907 77 T HA 0.566 4.918 4.350 0.003 0.000 0.292 77 T C -0.710 174.022 174.700 0.054 0.000 1.043 77 T CA -0.961 61.129 62.100 -0.016 0.000 1.003 77 T CB 1.964 70.780 68.868 -0.087 0.000 1.084 77 T HN 0.090 nan 8.240 nan 0.000 0.483 78 Y N 0.088 120.391 120.300 0.004 0.000 2.468 78 Y HA 0.803 5.354 4.550 0.002 0.000 0.342 78 Y C -0.884 174.944 175.900 -0.120 0.000 1.021 78 Y CA -1.452 56.628 58.100 -0.033 0.000 1.079 78 Y CB 1.447 39.936 38.460 0.048 0.000 1.226 78 Y HN 0.573 nan 8.280 nan 0.000 0.460 79 N N 1.989 120.712 118.700 0.039 0.000 2.284 79 N HA 0.515 5.257 4.740 0.003 0.000 0.300 79 N C -1.593 173.776 175.510 -0.236 0.000 1.047 79 N CA -0.656 52.277 53.050 -0.196 0.000 0.821 79 N CB 2.729 41.056 38.487 -0.267 0.000 1.337 79 N HN 0.538 nan 8.380 nan 0.000 0.482 80 V N 2.632 122.262 119.914 -0.473 0.000 2.435 80 V HA 0.434 4.555 4.120 0.003 0.000 0.290 80 V C -0.991 174.682 176.094 -0.700 0.000 1.030 80 V CA -0.567 61.445 62.300 -0.481 0.000 0.881 80 V CB 0.441 31.860 31.823 -0.674 0.000 0.983 80 V HN 0.493 nan 8.190 nan 0.000 0.445 81 Y N 3.914 124.118 120.300 -0.160 0.000 2.376 81 Y HA 0.666 5.217 4.550 0.002 0.000 0.340 81 Y C -0.506 175.485 175.900 0.151 0.000 0.965 81 Y CA -0.937 57.112 58.100 -0.086 0.000 1.078 81 Y CB 1.754 40.195 38.460 -0.032 0.000 1.193 81 Y HN 0.442 nan 8.280 nan 0.000 0.452 82 F N 2.835 122.771 119.950 -0.024 0.000 2.426 82 F HA 0.272 4.800 4.527 0.002 0.000 0.348 82 F C 0.180 176.020 175.800 0.067 0.000 1.124 82 F CA -1.800 56.172 58.000 -0.047 0.000 1.008 82 F CB 1.116 39.898 39.000 -0.364 0.000 1.139 82 F HN 0.626 nan 8.300 nan 0.000 0.452 83 D N 2.394 122.964 120.400 0.283 0.000 2.751 83 D HA -0.184 4.458 4.640 0.003 0.000 0.233 83 D C 1.428 177.821 176.300 0.155 0.000 1.149 83 D CA 1.629 55.748 54.000 0.200 0.000 0.682 83 D CB -1.058 39.880 40.800 0.230 0.000 1.068 83 D HN 1.050 nan 8.370 nan 0.000 0.429 84 G N -2.455 106.434 108.800 0.148 0.000 2.179 84 G HA2 -0.296 3.665 3.960 0.003 0.000 0.260 84 G HA3 -0.296 3.665 3.960 0.003 0.000 0.260 84 G C 0.316 175.318 174.900 0.170 0.000 0.977 84 G CA 0.279 45.430 45.100 0.085 0.000 0.641 84 G HN 0.657 nan 8.290 nan 0.000 0.533 85 V N 1.029 121.076 119.914 0.222 0.000 2.417 85 V HA 0.523 4.645 4.120 0.003 0.000 0.291 85 V C 0.666 176.828 176.094 0.114 0.000 1.024 85 V CA -0.797 61.612 62.300 0.182 0.000 0.861 85 V CB 1.677 33.572 31.823 0.120 0.000 0.985 85 V HN 0.458 nan 8.190 nan 0.000 0.436 86 K N 3.147 123.566 120.400 0.030 0.000 2.448 86 K HA 0.202 4.523 4.320 0.003 0.000 0.278 86 K C 0.628 177.008 176.600 -0.367 0.000 1.009 86 K CA 0.427 56.481 56.287 -0.388 0.000 0.995 86 K CB 0.923 33.175 32.500 -0.413 0.000 0.917 86 K HN 0.619 nan 8.250 nan 0.000 0.481 87 V N 0.057 119.621 119.914 -0.582 0.000 3.426 87 V HA 0.533 4.654 4.120 0.003 0.000 0.271 87 V C 0.040 175.769 176.094 -0.608 0.000 1.530 87 V CA 0.275 62.227 62.300 -0.579 0.000 1.021 87 V CB -0.068 31.166 31.823 -0.983 0.000 0.824 87 V HN 0.695 nan 8.190 nan 0.000 0.432 88 A N 0.597 122.969 122.820 -0.748 0.000 2.610 88 A HA 0.882 5.203 4.320 0.003 0.000 0.291 88 A C -0.349 176.925 177.584 -0.517 0.000 1.086 88 A CA 0.200 51.836 52.037 -0.668 0.000 0.677 88 A CB 1.475 19.761 19.000 -1.191 0.000 1.278 88 A HN 0.974 nan 8.150 nan 0.000 0.414 89 T N -1.871 112.436 114.554 -0.412 0.000 2.864 89 T HA 0.966 5.318 4.350 0.003 0.000 0.299 89 T C 0.011 174.281 174.700 -0.716 0.000 1.166 89 T CA -0.131 61.661 62.100 -0.513 0.000 1.007 89 T CB 1.588 70.233 68.868 -0.372 0.000 1.219 89 T HN 2.516 nan 8.240 nan 0.000 0.506 90 G N -0.558 107.561 108.800 -1.134 0.000 2.340 90 G HA2 0.695 4.657 3.960 0.003 0.000 0.299 90 G HA3 0.695 4.657 3.960 0.003 0.000 0.299 90 G C -1.707 172.763 174.900 -0.716 0.000 1.291 90 G CA -0.342 44.173 45.100 -0.976 0.000 0.841 90 G HN 1.252 nan 8.290 nan 0.000 0.500 91 A N -0.602 122.088 122.820 -0.216 0.000 2.337 91 A HA 0.819 5.141 4.320 0.003 0.000 0.329 91 A C -0.406 177.297 177.584 0.199 0.000 1.146 91 A CA -0.598 51.434 52.037 -0.009 0.000 0.800 91 A CB 0.907 19.896 19.000 -0.018 0.000 1.220 91 A HN 0.734 nan 8.150 nan 0.000 0.472 92 I N 1.688 122.370 120.570 0.186 0.000 2.395 92 I HA 0.221 4.393 4.170 0.003 0.000 0.289 92 I C 0.864 177.012 176.117 0.050 0.000 1.023 92 I CA 0.170 61.574 61.300 0.172 0.000 1.350 92 I CB 1.713 39.832 38.000 0.198 0.000 1.409 92 I HN 0.717 nan 8.210 nan 0.000 0.507 93 T N 2.787 117.329 114.554 -0.020 0.000 3.383 93 T HA 0.626 4.978 4.350 0.003 0.000 0.324 93 T C 0.493 175.151 174.700 -0.070 0.000 1.822 93 T CA -0.076 61.998 62.100 -0.043 0.000 1.424 93 T CB 0.091 68.924 68.868 -0.057 0.000 1.093 93 T HN 1.074 nan 8.240 nan 0.000 0.748 94 G N 2.439 111.212 108.800 -0.044 0.000 2.498 94 G HA2 -0.293 3.668 3.960 0.003 0.000 0.245 94 G HA3 -0.293 3.668 3.960 0.003 0.000 0.245 94 G C 0.970 175.819 174.900 -0.086 0.000 1.204 94 G CA 0.282 45.354 45.100 -0.047 0.000 0.933 94 G HN 1.480 nan 8.290 nan 0.000 0.574 95 S N -0.385 115.244 115.700 -0.119 0.000 2.593 95 S HA 0.379 4.851 4.470 0.003 0.000 0.217 95 S C 0.746 175.060 174.600 -0.478 0.000 0.966 95 S CA 1.414 59.482 58.200 -0.220 0.000 0.914 95 S CB 0.277 63.404 63.200 -0.122 0.000 0.776 95 S HN 0.716 nan 8.310 nan 0.000 0.523 96 Q N 0.873 120.433 119.800 -0.400 0.000 2.292 96 Q HA 0.525 4.866 4.340 0.003 0.000 0.270 96 Q C -1.513 174.233 176.000 -0.424 0.000 1.024 96 Q CA -0.282 55.238 55.803 -0.471 0.000 0.768 96 Q CB 2.358 30.872 28.738 -0.372 0.000 1.250 96 Q HN 0.232 nan 8.270 nan 0.000 0.447 97 T N 1.218 115.377 114.554 -0.659 0.000 2.886 97 T HA 0.431 4.782 4.350 0.003 0.000 0.292 97 T C -0.641 173.602 174.700 -0.762 0.000 1.012 97 T CA -0.613 61.039 62.100 -0.747 0.000 0.982 97 T CB 1.692 69.936 68.868 -1.039 0.000 1.018 97 T HN 0.334 nan 8.240 nan 0.000 0.451 98 T N 2.601 116.909 114.554 -0.410 0.000 2.770 98 T HA 0.570 4.922 4.350 0.003 0.000 0.297 98 T C 0.223 174.822 174.700 -0.169 0.000 0.997 98 T CA -0.591 61.360 62.100 -0.249 0.000 0.949 98 T CB 0.853 69.647 68.868 -0.122 0.000 0.941 98 T HN 0.750 nan 8.240 nan 0.000 0.457 99 A N 3.425 126.158 122.820 -0.146 0.000 2.415 99 A HA 0.534 4.855 4.320 0.003 0.000 0.309 99 A C 0.493 178.171 177.584 0.156 0.000 1.356 99 A CA -0.528 51.487 52.037 -0.036 0.000 0.998 99 A CB -0.047 18.861 19.000 -0.153 0.000 1.145 99 A HN 0.651 nan 8.150 nan 0.000 0.545 100 S N 2.466 118.271 115.700 0.175 0.000 2.422 100 S HA 0.723 5.194 4.470 0.003 0.000 0.308 100 S C -0.535 174.181 174.600 0.193 0.000 1.097 100 S CA -0.314 57.931 58.200 0.077 0.000 1.099 100 S CB -0.044 63.168 63.200 0.019 0.000 0.976 100 S HN 0.777 nan 8.310 nan 0.000 0.471 101 F N 0.363 120.263 119.950 -0.083 0.000 2.745 101 F HA 0.749 5.277 4.527 0.002 0.000 0.316 101 F C -0.974 174.755 175.800 -0.117 0.000 1.155 101 F CA -1.262 56.684 58.000 -0.091 0.000 0.937 101 F CB 1.055 40.001 39.000 -0.090 0.000 1.361 101 F HN 0.299 nan 8.300 nan 0.000 0.472 102 E N 0.220 120.457 120.200 0.062 0.000 2.266 102 E HA 0.467 4.818 4.350 0.003 0.000 0.268 102 E C -2.289 174.397 176.600 0.144 0.000 0.879 102 E CA -0.973 55.404 56.400 -0.038 0.000 0.762 102 E CB 3.109 32.776 29.700 -0.054 0.000 1.199 102 E HN 0.646 nan 8.360 nan 0.000 0.422 103 Y N -0.230 120.026 120.300 -0.072 0.000 2.441 103 Y HA 0.423 4.975 4.550 0.002 0.000 0.334 103 Y C 0.369 176.262 175.900 -0.011 0.000 1.061 103 Y CA -0.575 57.519 58.100 -0.011 0.000 1.032 103 Y CB 1.914 40.412 38.460 0.063 0.000 1.266 103 Y HN 0.644 nan 8.280 nan 0.000 0.441 104 G N 2.835 111.351 108.800 -0.475 0.000 3.042 104 G HA2 0.054 4.015 3.960 0.003 0.000 0.212 104 G HA3 0.054 4.015 3.960 0.003 0.000 0.212 104 G C -0.245 174.509 174.900 -0.244 0.000 1.166 104 G CA 0.071 44.998 45.100 -0.288 0.000 0.767 104 G HN 0.418 nan 8.290 nan 0.000 0.546 105 Q N 0.467 120.049 119.800 -0.364 0.000 2.331 105 Q HA 0.587 4.929 4.340 0.003 0.000 0.267 105 Q C 0.346 176.533 176.000 0.310 0.000 1.006 105 Q CA -0.409 55.388 55.803 -0.011 0.000 0.818 105 Q CB 1.592 30.336 28.738 0.010 0.000 1.276 105 Q HN 0.125 nan 8.270 nan 0.000 0.450 106 G N 1.245 110.194 108.800 0.248 0.000 2.569 106 G HA2 0.596 4.557 3.960 0.003 0.000 0.249 106 G HA3 0.596 4.557 3.960 0.003 0.000 0.249 106 G C -0.127 174.959 174.900 0.310 0.000 1.216 106 G CA 0.315 45.573 45.100 0.264 0.000 0.845 106 G HN 0.958 nan 8.290 nan 0.000 0.568 107 G N -1.066 107.868 108.800 0.224 0.000 2.346 107 G HA2 0.265 4.227 3.960 0.003 0.000 0.294 107 G HA3 0.265 4.227 3.960 0.003 0.000 0.294 107 G C -1.191 173.606 174.900 -0.171 0.000 1.294 107 G CA -0.928 44.158 45.100 -0.024 0.000 0.962 107 G HN 0.831 nan 8.290 nan 0.000 0.508 108 L N 0.063 121.041 121.223 -0.409 0.000 2.317 108 L HA 0.757 5.098 4.340 0.003 0.000 0.281 108 L C -0.843 175.637 176.870 -0.649 0.000 1.024 108 L CA -0.822 53.816 54.840 -0.336 0.000 0.810 108 L CB 1.558 43.517 42.059 -0.167 0.000 1.240 108 L HN 0.587 nan 8.230 nan 0.000 0.427 109 Y N 0.444 120.637 120.300 -0.179 0.000 2.524 109 Y HA 0.326 4.878 4.550 0.003 0.000 0.347 109 Y C -0.308 175.467 175.900 -0.207 0.000 1.005 109 Y CA -1.062 56.886 58.100 -0.254 0.000 1.025 109 Y CB 1.813 39.904 38.460 -0.615 0.000 1.275 109 Y HN 0.394 nan 8.280 nan 0.000 0.460 110 Q N 3.409 123.243 119.800 0.057 0.000 2.389 110 Q HA 0.239 4.581 4.340 0.003 0.000 0.244 110 Q C -0.647 175.413 176.000 0.099 0.000 1.056 110 Q CA -0.017 55.818 55.803 0.054 0.000 0.908 110 Q CB 1.339 30.112 28.738 0.059 0.000 1.273 110 Q HN 0.716 nan 8.270 nan 0.000 0.471 111 M N 2.895 122.547 119.600 0.087 0.000 2.209 111 M HA 0.257 4.739 4.480 0.003 0.000 0.355 111 M C -0.810 175.589 176.300 0.166 0.000 1.171 111 M CA -0.081 55.342 55.300 0.204 0.000 1.069 111 M CB 0.854 33.588 32.600 0.224 0.000 1.622 111 M HN 0.391 nan 8.290 nan 0.000 0.459 112 E N 4.985 125.303 120.200 0.197 0.000 2.222 112 E HA 0.539 4.891 4.350 0.003 0.000 0.267 112 E C -1.329 175.349 176.600 0.130 0.000 0.884 112 E CA -0.594 55.882 56.400 0.127 0.000 0.764 112 E CB 2.753 32.505 29.700 0.087 0.000 1.169 112 E HN 0.664 nan 8.360 nan 0.000 0.413 113 I N 2.028 122.595 120.570 -0.005 0.000 2.404 113 I HA 0.270 4.442 4.170 0.003 0.000 0.293 113 I C -0.271 175.765 176.117 -0.136 0.000 0.992 113 I CA -0.533 60.685 61.300 -0.137 0.000 1.149 113 I CB 1.680 39.422 38.000 -0.430 0.000 1.315 113 I HN 0.497 nan 8.210 nan 0.000 0.446 114 E N 5.244 125.423 120.200 -0.035 0.000 2.187 114 E HA 0.700 5.051 4.350 0.003 0.000 0.268 114 E C -1.296 175.300 176.600 -0.006 0.000 0.896 114 E CA -0.746 55.665 56.400 0.019 0.000 0.766 114 E CB 1.905 31.724 29.700 0.199 0.000 1.142 114 E HN 0.718 nan 8.360 nan 0.000 0.408 115 A N 3.493 126.303 122.820 -0.018 0.000 2.304 115 A HA 0.600 4.921 4.320 0.003 0.000 0.323 115 A C -0.938 176.667 177.584 0.035 0.000 1.195 115 A CA -0.575 51.481 52.037 0.031 0.000 0.826 115 A CB 0.671 19.692 19.000 0.034 0.000 1.184 115 A HN 0.716 nan 8.150 nan 0.000 0.496 116 c N 2.045 120.671 118.600 0.043 0.000 2.712 116 c HA 0.857 5.429 4.570 0.003 0.000 0.308 116 c C -0.393 173.709 174.090 0.021 0.000 1.201 116 c CA -0.542 55.802 56.329 0.024 0.000 1.554 116 c CB 1.673 44.191 42.510 0.013 0.000 2.117 116 c HN 1.061 nan 8.230 nan 0.000 0.480 117 D N 0.654 121.062 120.400 0.014 0.000 3.076 117 D HA 0.516 5.158 4.640 0.003 0.000 0.301 117 D C 0.741 177.043 176.300 0.003 0.000 1.260 117 D CA -0.112 53.893 54.000 0.009 0.000 1.027 117 D CB 0.290 41.098 40.800 0.014 0.000 1.370 117 D HN 0.430 nan 8.370 nan 0.000 0.602 118 A N -0.586 122.236 122.820 0.002 0.000 1.969 118 A HA -0.053 4.269 4.320 0.003 0.000 0.218 118 A C 2.057 179.641 177.584 0.000 0.000 1.169 118 A CA 2.844 54.881 52.037 -0.000 0.000 0.635 118 A CB -1.301 17.699 19.000 -0.000 0.000 0.810 118 A HN 0.660 nan 8.150 nan 0.000 0.445 119 T N -2.624 111.932 114.554 0.003 0.000 2.896 119 T HA 0.415 4.766 4.350 0.003 0.000 0.263 119 T C 0.877 175.578 174.700 0.002 0.000 1.050 119 T CA 1.851 63.953 62.100 0.002 0.000 1.140 119 T CB -0.180 68.691 68.868 0.004 0.000 0.877 119 T HN 1.415 nan 8.240 nan 0.000 0.457 120 G N -1.120 107.682 108.800 0.003 0.000 2.333 120 G HA2 0.400 4.362 3.960 0.003 0.000 0.288 120 G HA3 0.400 4.362 3.960 0.003 0.000 0.288 120 G C -1.609 173.294 174.900 0.005 0.000 1.286 120 G CA -0.317 44.784 45.100 0.002 0.000 0.865 120 G HN 0.445 nan 8.290 nan 0.000 0.506 121 c N -0.192 118.409 118.600 0.002 0.000 2.561 121 c HA 0.867 5.439 4.570 0.003 0.000 0.319 121 c C 0.216 174.303 174.090 -0.003 0.000 1.198 121 c CA -0.503 55.829 56.329 0.006 0.000 1.665 121 c CB 1.317 43.835 42.510 0.013 0.000 2.258 121 c HN 0.709 nan 8.230 nan 0.000 0.493 122 S N 1.883 117.581 115.700 -0.003 0.000 2.707 122 S HA 0.346 4.818 4.470 0.003 0.000 0.312 122 S C -0.598 173.986 174.600 -0.026 0.000 1.116 122 S CA -0.570 57.622 58.200 -0.014 0.000 1.078 122 S CB 0.608 63.804 63.200 -0.006 0.000 0.997 122 S HN 0.604 nan 8.310 nan 0.000 0.477 123 K N 2.108 122.485 120.400 -0.038 0.000 2.218 123 K HA 0.337 4.658 4.320 0.003 0.000 0.276 123 K C 0.708 177.279 176.600 -0.048 0.000 1.022 123 K CA -0.315 55.943 56.287 -0.049 0.000 0.946 123 K CB 0.770 33.219 32.500 -0.085 0.000 1.000 123 K HN 0.713 nan 8.250 nan 0.000 0.468 124 S N 1.170 116.837 115.700 -0.056 0.000 2.614 124 S HA 0.371 4.842 4.470 0.003 0.000 0.265 124 S C 0.127 174.715 174.600 -0.021 0.000 1.303 124 S CA -1.016 57.158 58.200 -0.043 0.000 1.000 124 S CB 1.206 64.368 63.200 -0.064 0.000 0.935 124 S HN 0.621 nan 8.310 nan 0.000 0.551 125 A N 2.310 125.126 122.820 -0.006 0.000 2.462 125 A HA 0.510 4.831 4.320 0.003 0.000 0.243 125 A C -1.991 175.601 177.584 0.014 0.000 1.076 125 A CA -1.392 50.647 52.037 0.002 0.000 0.773 125 A CB -0.819 18.187 19.000 0.010 0.000 1.010 125 A HN 0.781 nan 8.150 nan 0.000 0.493 126 P HA 0.240 nan 4.420 nan 0.000 0.268 126 P C -0.632 176.690 177.300 0.037 0.000 1.204 126 P CA 0.161 63.280 63.100 0.032 0.000 0.768 126 P CB 1.033 32.748 31.700 0.026 0.000 0.842 127 V N 2.247 122.191 119.914 0.050 0.000 2.841 127 V HA 0.248 4.370 4.120 0.003 0.000 0.310 127 V C -0.312 175.810 176.094 0.045 0.000 1.090 127 V CA -1.048 61.282 62.300 0.050 0.000 0.930 127 V CB 2.022 33.883 31.823 0.064 0.000 1.014 127 V HN 0.590 nan 8.190 nan 0.000 0.425 128 E N 4.801 125.020 120.200 0.032 0.000 2.290 128 E HA 0.316 4.668 4.350 0.003 0.000 0.277 128 E C -0.788 175.828 176.600 0.026 0.000 1.035 128 E CA -0.149 56.260 56.400 0.014 0.000 0.873 128 E CB 1.010 30.712 29.700 0.003 0.000 1.029 128 E HN 0.644 nan 8.360 nan 0.000 0.419 129 I N 3.775 124.347 120.570 0.004 0.000 2.412 129 I HA 0.254 4.425 4.170 0.003 0.000 0.296 129 I C -0.755 175.392 176.117 0.050 0.000 0.987 129 I CA -0.412 60.917 61.300 0.048 0.000 1.180 129 I CB 1.704 39.711 38.000 0.012 0.000 1.340 129 I HN 0.430 nan 8.210 nan 0.000 0.455 130 T N 8.116 122.725 114.554 0.091 0.000 2.771 130 T HA 0.524 4.875 4.350 0.003 0.000 0.281 130 T C -0.208 174.581 174.700 0.148 0.000 0.982 130 T CA -0.210 61.943 62.100 0.088 0.000 0.978 130 T CB 0.711 69.609 68.868 0.051 0.000 0.930 130 T HN 0.320 nan 8.240 nan 0.000 0.447 131 I N 3.023 123.688 120.570 0.159 0.000 2.405 131 I HA 0.452 4.624 4.170 0.003 0.000 0.280 131 I C 0.620 176.705 176.117 -0.053 0.000 1.027 131 I CA -0.946 60.444 61.300 0.150 0.000 1.161 131 I CB 1.064 39.243 38.000 0.298 0.000 1.300 131 I HN 0.641 nan 8.210 nan 0.000 0.463 132 A N 4.439 127.077 122.820 -0.303 0.000 2.477 132 A HA 0.376 4.697 4.320 0.003 0.000 0.246 132 A C -0.469 176.898 177.584 -0.362 0.000 1.078 132 A CA 0.281 51.793 52.037 -0.875 0.000 0.770 132 A CB 0.363 18.927 19.000 -0.727 0.000 1.011 132 A HN 0.674 nan 8.150 nan 0.000 0.494 133 D N -0.220 120.058 120.400 -0.204 0.000 2.581 133 D HA 0.424 5.066 4.640 0.003 0.000 0.232 133 D C 1.081 177.509 176.300 0.214 0.000 1.143 133 D CA 0.383 54.425 54.000 0.069 0.000 0.881 133 D CB 1.648 42.527 40.800 0.132 0.000 1.500 133 D HN 0.447 nan 8.370 nan 0.000 0.458 134 T N -1.627 113.065 114.554 0.230 0.000 3.160 134 T HA -0.039 4.313 4.350 0.003 0.000 0.257 134 T C 0.781 175.672 174.700 0.318 0.000 1.147 134 T CA 0.545 62.829 62.100 0.306 0.000 1.064 134 T CB -0.170 68.846 68.868 0.247 0.000 0.949 134 T HN 0.401 nan 8.240 nan 0.000 0.526 135 D N 0.896 121.431 120.400 0.225 0.000 2.348 135 D HA 0.165 4.807 4.640 0.003 0.000 0.211 135 D C 1.685 178.064 176.300 0.133 0.000 0.998 135 D CA 0.532 54.636 54.000 0.173 0.000 0.873 135 D CB -0.868 40.004 40.800 0.119 0.000 0.925 135 D HN 0.523 nan 8.370 nan 0.000 0.524 136 G N 0.597 109.499 108.800 0.170 0.000 2.143 136 G HA2 -0.363 3.598 3.960 0.003 0.000 0.248 136 G HA3 -0.363 3.598 3.960 0.003 0.000 0.248 136 G C 1.147 176.033 174.900 -0.023 0.000 0.991 136 G CA 0.986 46.100 45.100 0.024 0.000 0.689 136 G HN 0.613 nan 8.290 nan 0.000 0.522 137 S N 0.339 116.114 115.700 0.125 0.000 2.419 137 S HA -0.204 4.267 4.470 0.003 0.000 0.235 137 S C 1.901 176.538 174.600 0.061 0.000 1.019 137 S CA 1.754 60.004 58.200 0.083 0.000 0.982 137 S CB -0.602 62.668 63.200 0.116 0.000 0.789 137 S HN 1.157 nan 8.310 nan 0.000 0.490 138 H N 0.720 119.791 119.070 0.001 0.000 2.539 138 H HA 0.446 5.004 4.556 0.003 0.000 0.267 138 H C 0.304 175.620 175.328 -0.020 0.000 0.982 138 H CA -0.287 55.752 56.048 -0.016 0.000 1.146 138 H CB -0.444 29.326 29.762 0.014 0.000 1.382 138 H HN 0.378 nan 8.280 nan 0.000 0.577 139 L N 1.643 122.607 121.223 -0.432 0.000 2.334 139 L HA 0.341 4.683 4.340 0.003 0.000 0.273 139 L C 0.095 176.853 176.870 -0.187 0.000 1.013 139 L CA -1.172 53.450 54.840 -0.363 0.000 0.816 139 L CB 1.949 43.741 42.059 -0.446 0.000 1.278 139 L HN -0.103 nan 8.230 nan 0.000 0.431 140 K N 1.820 122.136 120.400 -0.140 0.000 2.168 140 K HA 0.336 4.658 4.320 0.003 0.000 0.258 140 K C -2.340 174.193 176.600 -0.112 0.000 1.010 140 K CA -1.815 54.410 56.287 -0.104 0.000 0.929 140 K CB 0.203 32.655 32.500 -0.081 0.000 0.998 140 K HN 0.206 nan 8.250 nan 0.000 0.479 141 P HA -0.065 nan 4.420 nan 0.000 0.264 141 P C -0.195 177.039 177.300 -0.109 0.000 1.183 141 P CA -0.254 62.787 63.100 -0.099 0.000 0.763 141 P CB 0.278 31.930 31.700 -0.080 0.000 0.807 142 L N 4.081 125.227 121.223 -0.128 0.000 2.490 142 L HA 0.081 4.422 4.340 0.003 0.000 0.274 142 L C 0.169 176.964 176.870 -0.126 0.000 1.201 142 L CA 0.995 55.749 54.840 -0.144 0.000 0.869 142 L CB -0.055 41.898 42.059 -0.176 0.000 1.123 142 L HN 0.324 nan 8.230 nan 0.000 0.484 143 T N 6.611 121.090 114.554 -0.125 0.000 2.794 143 T HA 0.334 4.685 4.350 0.003 0.000 0.296 143 T C 0.292 174.918 174.700 -0.123 0.000 0.949 143 T CA -0.488 61.547 62.100 -0.109 0.000 1.101 143 T CB 0.309 69.119 68.868 -0.096 0.000 0.905 143 T HN 0.391 nan 8.240 nan 0.000 0.516 144 M N 3.217 122.752 119.600 -0.108 0.000 2.359 144 M HA 0.377 4.859 4.480 0.003 0.000 0.322 144 M C 0.493 176.730 176.300 -0.105 0.000 1.166 144 M CA -0.838 54.393 55.300 -0.115 0.000 1.067 144 M CB 0.558 33.099 32.600 -0.098 0.000 1.523 144 M HN 0.444 nan 8.290 nan 0.000 0.467 145 N N 1.517 120.146 118.700 -0.119 0.000 2.726 145 N HA 0.344 5.086 4.740 0.003 0.000 0.253 145 N C -2.059 173.389 175.510 -0.103 0.000 1.530 145 N CA -0.095 52.894 53.050 -0.102 0.000 0.772 145 N CB 0.544 38.967 38.487 -0.107 0.000 1.220 145 N HN 0.348 nan 8.380 nan 0.000 0.508 146 V N 0.794 120.662 119.914 -0.075 0.000 2.481 146 V HA 0.256 4.378 4.120 0.003 0.000 0.286 146 V C 0.516 176.595 176.094 -0.025 0.000 1.042 146 V CA -0.983 61.286 62.300 -0.051 0.000 0.928 146 V CB 1.463 33.266 31.823 -0.034 0.000 0.986 146 V HN 0.402 nan 8.190 nan 0.000 0.462 147 D N 7.107 127.507 120.400 0.001 0.000 2.502 147 D HA 0.013 4.655 4.640 0.003 0.000 0.249 147 D C -1.202 175.107 176.300 0.014 0.000 1.188 147 D CA -1.263 52.748 54.000 0.019 0.000 0.890 147 D CB 1.605 42.438 40.800 0.055 0.000 1.140 147 D HN 0.312 nan 8.370 nan 0.000 0.505 148 P HA -0.132 nan 4.420 nan 0.000 0.231 148 P C 0.945 178.244 177.300 -0.001 0.000 1.158 148 P CA 0.492 63.587 63.100 -0.008 0.000 0.763 148 P CB 0.284 31.974 31.700 -0.016 0.000 0.805 149 N N 0.419 119.130 118.700 0.018 0.000 2.289 149 N HA -0.094 4.648 4.740 0.003 0.000 0.184 149 N C 0.570 176.109 175.510 0.048 0.000 1.016 149 N CA 0.449 53.519 53.050 0.032 0.000 0.872 149 N CB -0.587 37.930 38.487 0.050 0.000 0.973 149 N HN 0.026 nan 8.380 nan 0.000 0.433 150 N N 1.604 120.333 118.700 0.050 0.000 2.452 150 N HA -0.009 4.733 4.740 0.003 0.000 0.266 150 N C -0.426 175.089 175.510 0.009 0.000 1.209 150 N CA 0.521 53.608 53.050 0.061 0.000 0.929 150 N CB 0.700 39.224 38.487 0.061 0.000 1.063 150 N HN 0.304 nan 8.380 nan 0.000 0.472 151 K N 0.714 121.118 120.400 0.007 0.000 2.109 151 K HA 0.332 4.654 4.320 0.003 0.000 0.243 151 K C 0.058 176.433 176.600 -0.375 0.000 1.006 151 K CA -0.525 55.635 56.287 -0.212 0.000 0.917 151 K CB 0.877 33.174 32.500 -0.338 0.000 1.081 151 K HN 0.336 nan 8.250 nan 0.000 0.468 152 S N 0.690 116.094 115.700 -0.493 0.000 2.508 152 S HA 0.418 4.889 4.470 0.003 0.000 0.284 152 S C -1.086 173.102 174.600 -0.686 0.000 1.192 152 S CA -0.599 57.356 58.200 -0.408 0.000 1.070 152 S CB 0.265 63.332 63.200 -0.222 0.000 1.004 152 S HN 0.332 nan 8.310 nan 0.000 0.493 153 Y N 0.645 120.879 120.300 -0.110 0.000 2.634 153 Y HA 0.451 5.002 4.550 0.002 0.000 0.340 153 Y C 0.486 176.378 175.900 -0.013 0.000 1.058 153 Y CA -1.147 56.914 58.100 -0.065 0.000 1.081 153 Y CB 1.426 39.818 38.460 -0.114 0.000 1.295 153 Y HN 0.497 nan 8.280 nan 0.000 0.487 154 N N 0.522 119.351 118.700 0.216 0.000 2.541 154 N HA 0.119 4.860 4.740 0.003 0.000 0.297 154 N C -1.058 174.546 175.510 0.155 0.000 1.503 154 N CA -0.105 53.029 53.050 0.139 0.000 0.919 154 N CB 0.753 39.294 38.487 0.090 0.000 1.305 154 N HN 0.536 nan 8.380 nan 0.000 0.501 155 T N 0.719 115.402 114.554 0.215 0.000 2.916 155 T HA -0.050 4.301 4.350 0.003 0.000 0.303 155 T C 0.425 175.196 174.700 0.120 0.000 1.025 155 T CA 0.036 62.244 62.100 0.181 0.000 1.142 155 T CB 1.012 70.037 68.868 0.261 0.000 0.947 155 T HN 0.144 nan 8.240 nan 0.000 0.544 156 D N 4.308 124.756 120.400 0.081 0.000 2.662 156 D HA -0.053 4.588 4.640 0.003 0.000 0.237 156 D C -0.914 175.426 176.300 0.068 0.000 1.154 156 D CA -1.583 52.455 54.000 0.063 0.000 0.861 156 D CB 0.940 41.768 40.800 0.047 0.000 1.146 156 D HN 0.225 nan 8.370 nan 0.000 0.518 157 P HA -0.134 nan 4.420 nan 0.000 0.225 157 P C 1.055 178.400 177.300 0.075 0.000 1.148 157 P CA 0.688 63.832 63.100 0.073 0.000 0.779 157 P CB 0.044 31.781 31.700 0.062 0.000 0.780 158 S N -1.021 114.720 115.700 0.069 0.000 2.522 158 S HA 0.012 4.483 4.470 0.003 0.000 0.227 158 S C 1.013 175.659 174.600 0.078 0.000 0.986 158 S CA -0.051 58.196 58.200 0.079 0.000 0.929 158 S CB -0.986 62.254 63.200 0.067 0.000 0.769 158 S HN 0.065 nan 8.310 nan 0.000 0.529 159 I N 2.765 123.368 120.570 0.054 0.000 2.416 159 I HA 0.191 4.362 4.170 0.003 0.000 0.288 159 I C -0.251 175.877 176.117 0.019 0.000 1.051 159 I CA -0.778 60.537 61.300 0.025 0.000 1.375 159 I CB 1.372 39.370 38.000 -0.003 0.000 1.407 159 I HN -0.039 nan 8.210 nan 0.000 0.516 160 V N 8.022 127.919 119.914 -0.028 0.000 2.485 160 V HA 0.069 4.191 4.120 0.003 0.000 0.287 160 V C 0.419 176.510 176.094 -0.006 0.000 1.022 160 V CA 0.243 62.505 62.300 -0.064 0.000 1.067 160 V CB 0.427 32.043 31.823 -0.346 0.000 0.967 160 V HN 0.550 nan 8.190 nan 0.000 0.479 161 M N 5.392 125.028 119.600 0.059 0.000 1.999 161 M HA 0.457 4.939 4.480 0.003 0.000 0.299 161 M C 0.191 176.574 176.300 0.139 0.000 0.900 161 M CA -0.193 55.129 55.300 0.037 0.000 0.904 161 M CB 1.139 33.700 32.600 -0.065 0.000 1.477 161 M HN 0.692 nan 8.290 nan 0.000 0.403 162 G N 0.826 109.730 108.800 0.173 0.000 2.489 162 G HA2 0.810 4.772 3.960 0.003 0.000 0.327 162 G HA3 0.810 4.772 3.960 0.003 0.000 0.327 162 G C -1.062 173.943 174.900 0.176 0.000 1.189 162 G CA -0.299 44.906 45.100 0.173 0.000 0.962 162 G HN 0.489 nan 8.290 nan 0.000 0.486 163 T N -1.278 113.336 114.554 0.098 0.000 2.802 163 T HA 0.527 4.878 4.350 0.003 0.000 0.311 163 T C -1.926 172.790 174.700 0.026 0.000 1.405 163 T CA -0.457 61.730 62.100 0.145 0.000 1.016 163 T CB 1.113 70.045 68.868 0.106 0.000 1.352 163 T HN 0.299 nan 8.240 nan 0.000 0.498 164 Y N 1.679 122.009 120.300 0.049 0.000 2.328 164 Y HA 0.634 5.185 4.550 0.003 0.000 0.337 164 Y C -0.381 175.394 175.900 -0.207 0.000 1.008 164 Y CA -0.891 57.189 58.100 -0.033 0.000 1.129 164 Y CB 1.115 39.645 38.460 0.116 0.000 1.185 164 Y HN 0.538 nan 8.280 nan 0.000 0.476 165 F N 5.189 125.015 119.950 -0.207 0.000 2.415 165 F HA 0.599 5.128 4.527 0.003 0.000 0.348 165 F C -0.531 174.912 175.800 -0.593 0.000 1.119 165 F CA -1.237 56.568 58.000 -0.325 0.000 1.069 165 F CB 0.665 39.587 39.000 -0.129 0.000 1.124 165 F HN 0.244 nan 8.300 nan 0.000 0.472 166 V N 3.657 122.802 119.914 -1.282 0.000 2.481 166 V HA 0.388 4.509 4.120 0.003 0.000 0.286 166 V C 1.056 176.319 176.094 -1.385 0.000 1.042 166 V CA -0.453 60.945 62.300 -1.503 0.000 0.928 166 V CB 1.594 32.153 31.823 -2.107 0.000 0.986 166 V HN 1.002 nan 8.190 nan 0.000 0.462 167 E N 3.537 123.154 120.200 -0.972 0.000 2.085 167 E HA -0.210 4.141 4.350 0.003 0.000 0.194 167 E C 1.444 177.967 176.600 -0.129 0.000 0.994 167 E CA 2.478 58.695 56.400 -0.305 0.000 0.801 167 E CB -0.111 29.635 29.700 0.077 0.000 0.743 167 E HN 1.012 nan 8.360 nan 0.000 0.453 168 W N -0.741 120.513 121.300 -0.076 0.000 3.180 168 W HA 0.364 5.026 4.660 0.003 0.000 0.254 168 W C 1.475 177.945 176.519 -0.082 0.000 1.318 168 W CA 0.123 57.505 57.345 0.061 0.000 1.608 168 W CB -0.556 28.957 29.460 0.088 0.000 1.124 168 W HN -0.029 nan 8.180 nan 0.000 0.694 169 G N 2.366 110.814 108.800 -0.587 0.000 2.559 169 G HA2 -0.195 3.766 3.960 0.003 0.000 0.216 169 G HA3 -0.195 3.766 3.960 0.003 0.000 0.216 169 G C 1.339 176.075 174.900 -0.273 0.000 1.126 169 G CA 1.017 45.791 45.100 -0.543 0.000 0.778 169 G HN 0.636 nan 8.290 nan 0.000 0.543 170 I N -3.529 116.885 120.570 -0.260 0.000 3.291 170 I HA 0.226 4.397 4.170 0.003 0.000 0.279 170 I C 1.690 177.686 176.117 -0.202 0.000 1.294 170 I CA -0.027 61.160 61.300 -0.187 0.000 1.428 170 I CB -0.147 37.771 38.000 -0.137 0.000 1.070 170 I HN 0.018 nan 8.210 nan 0.000 0.478 171 Y N 1.882 122.241 120.300 0.098 0.000 3.173 171 Y HA 0.419 4.971 4.550 0.003 0.000 0.210 171 Y C 2.633 178.591 175.900 0.097 0.000 0.894 171 Y CA 1.020 59.192 58.100 0.120 0.000 0.986 171 Y CB -1.325 37.213 38.460 0.130 0.000 1.094 171 Y HN -0.099 nan 8.280 nan 0.000 0.463 172 G N -0.010 108.964 108.800 0.290 0.000 2.440 172 G HA2 -0.227 3.735 3.960 0.003 0.000 0.218 172 G HA3 -0.227 3.735 3.960 0.003 0.000 0.218 172 G C 1.534 176.571 174.900 0.228 0.000 1.154 172 G CA 0.913 46.193 45.100 0.300 0.000 0.767 172 G HN 0.309 nan 8.290 nan 0.000 0.552 173 R N -0.299 120.091 120.500 -0.183 0.000 2.237 173 R HA 0.028 4.370 4.340 0.003 0.000 0.219 173 R C 1.084 177.420 176.300 0.060 0.000 1.080 173 R CA 0.649 56.623 56.100 -0.210 0.000 0.995 173 R CB -0.148 29.830 30.300 -0.537 0.000 0.875 173 R HN 0.305 nan 8.270 nan 0.000 0.462 174 D N -1.156 119.290 120.400 0.077 0.000 2.737 174 D HA -0.270 4.371 4.640 0.003 0.000 0.233 174 D C -1.432 174.922 176.300 0.090 0.000 1.155 174 D CA 0.830 54.891 54.000 0.102 0.000 0.667 174 D CB -1.061 39.820 40.800 0.135 0.000 1.060 174 D HN 0.372 nan 8.370 nan 0.000 0.427 175 Y N 0.387 120.633 120.300 -0.090 0.000 2.328 175 Y HA 0.471 5.022 4.550 0.002 0.000 0.333 175 Y C 0.327 176.191 175.900 -0.060 0.000 0.958 175 Y CA -0.010 58.031 58.100 -0.099 0.000 1.167 175 Y CB 0.989 39.336 38.460 -0.189 0.000 1.151 175 Y HN 0.079 nan 8.280 nan 0.000 0.470 176 T N 0.602 115.004 114.554 -0.254 0.000 2.949 176 T HA 0.309 4.660 4.350 0.003 0.000 0.287 176 T C 0.921 175.512 174.700 -0.182 0.000 1.034 176 T CA -0.733 61.269 62.100 -0.163 0.000 1.018 176 T CB 1.303 69.942 68.868 -0.382 0.000 1.135 176 T HN 0.352 nan 8.240 nan 0.000 0.532 177 V N 1.836 121.552 119.914 -0.330 0.000 2.332 177 V HA -0.193 3.928 4.120 0.003 0.000 0.248 177 V C 2.615 178.492 176.094 -0.363 0.000 1.055 177 V CA 2.438 64.438 62.300 -0.501 0.000 1.038 177 V CB -0.909 30.552 31.823 -0.603 0.000 0.651 177 V HN 1.066 nan 8.190 nan 0.000 0.450 178 D N -0.379 119.805 120.400 -0.359 0.000 2.350 178 D HA -0.171 4.471 4.640 0.003 0.000 0.216 178 D C 1.450 177.594 176.300 -0.260 0.000 0.968 178 D CA 0.794 54.626 54.000 -0.281 0.000 0.894 178 D CB -0.523 40.120 40.800 -0.262 0.000 0.909 178 D HN 0.402 nan 8.370 nan 0.000 0.520 179 N N -0.011 118.469 118.700 -0.366 0.000 2.446 179 N HA 0.035 4.777 4.740 0.003 0.000 0.179 179 N C 0.722 176.092 175.510 -0.234 0.000 1.054 179 N CA 0.153 52.944 53.050 -0.431 0.000 0.905 179 N CB -0.010 37.908 38.487 -0.948 0.000 0.973 179 N HN 0.336 nan 8.380 nan 0.000 0.448 180 M N 2.265 121.794 119.600 -0.117 0.000 2.238 180 M HA 0.083 4.565 4.480 0.003 0.000 0.350 180 M C -1.942 174.377 176.300 0.033 0.000 1.321 180 M CA -1.149 54.201 55.300 0.084 0.000 1.097 180 M CB 0.671 33.318 32.600 0.077 0.000 1.713 180 M HN -0.201 nan 8.290 nan 0.000 0.455 181 P HA 0.019 nan 4.420 nan 0.000 0.237 181 P C 0.748 178.072 177.300 0.040 0.000 1.788 181 P CA 0.119 63.248 63.100 0.048 0.000 1.061 181 P CB -0.066 31.679 31.700 0.076 0.000 1.967 182 V N 1.991 121.910 119.914 0.007 0.000 2.469 182 V HA -0.231 3.891 4.120 0.003 0.000 0.251 182 V C 1.484 177.587 176.094 0.015 0.000 1.064 182 V CA 2.149 64.449 62.300 0.000 0.000 1.066 182 V CB -0.641 31.156 31.823 -0.042 0.000 0.667 182 V HN 0.203 nan 8.190 nan 0.000 0.461 183 D N 0.366 120.770 120.400 0.007 0.000 2.264 183 D HA -0.082 4.559 4.640 0.003 0.000 0.208 183 D C 1.439 177.764 176.300 0.041 0.000 0.966 183 D CA 0.928 54.936 54.000 0.013 0.000 0.864 183 D CB -0.327 40.468 40.800 -0.008 0.000 0.933 183 D HN 0.488 nan 8.370 nan 0.000 0.499 184 N N -0.234 118.496 118.700 0.051 0.000 2.270 184 N HA 0.147 4.889 4.740 0.003 0.000 0.198 184 N C -0.238 175.450 175.510 0.296 0.000 1.117 184 N CA 0.099 53.200 53.050 0.084 0.000 0.845 184 N CB 0.711 39.199 38.487 0.001 0.000 0.980 184 N HN 0.187 nan 8.380 nan 0.000 0.486 185 L N -0.638 120.691 121.223 0.177 0.000 2.381 185 L HA 0.390 4.732 4.340 0.003 0.000 0.268 185 L C 1.235 178.175 176.870 0.117 0.000 0.997 185 L CA -0.454 54.480 54.840 0.157 0.000 0.818 185 L CB 2.229 44.356 42.059 0.113 0.000 1.310 185 L HN -0.053 nan 8.230 nan 0.000 0.416 186 T N -3.456 111.180 114.554 0.137 0.000 3.023 186 T HA 0.178 4.530 4.350 0.003 0.000 0.249 186 T C 0.343 175.010 174.700 -0.054 0.000 1.050 186 T CA 0.353 62.503 62.100 0.084 0.000 1.088 186 T CB 0.008 68.989 68.868 0.188 0.000 0.946 186 T HN 0.509 nan 8.240 nan 0.000 0.480 187 H N -0.187 118.912 119.070 0.049 0.000 2.689 187 H HA 0.649 5.207 4.556 0.002 0.000 0.346 187 H C -1.208 174.118 175.328 -0.003 0.000 1.037 187 H CA -0.794 55.277 56.048 0.039 0.000 1.234 187 H CB 1.572 31.371 29.762 0.063 0.000 1.572 187 H HN 0.189 nan 8.280 nan 0.000 0.524 188 I N 4.424 125.042 120.570 0.080 0.000 2.382 188 I HA 0.219 4.391 4.170 0.003 0.000 0.286 188 I C -0.744 175.384 176.117 0.018 0.000 1.002 188 I CA -0.503 60.819 61.300 0.037 0.000 1.135 188 I CB 1.131 39.154 38.000 0.038 0.000 1.288 188 I HN 0.279 nan 8.210 nan 0.000 0.448 189 L N 6.919 128.035 121.223 -0.178 0.000 2.264 189 L HA 0.336 4.678 4.340 0.003 0.000 0.289 189 L C -0.705 176.119 176.870 -0.077 0.000 1.044 189 L CA -0.539 54.125 54.840 -0.293 0.000 0.807 189 L CB 0.684 42.106 42.059 -1.062 0.000 1.192 189 L HN 0.456 nan 8.230 nan 0.000 0.425 190 Y N 2.697 123.009 120.300 0.020 0.000 2.404 190 Y HA 0.590 5.142 4.550 0.002 0.000 0.344 190 Y C 0.549 176.461 175.900 0.020 0.000 0.970 190 Y CA -0.542 57.637 58.100 0.131 0.000 1.180 190 Y CB 1.226 39.884 38.460 0.330 0.000 1.138 190 Y HN 0.554 nan 8.280 nan 0.000 0.510 191 G N 5.671 114.177 108.800 -0.490 0.000 2.379 191 G HA2 0.560 4.521 3.960 0.003 0.000 0.327 191 G HA3 0.560 4.521 3.960 0.003 0.000 0.327 191 G C -1.814 172.855 174.900 -0.385 0.000 1.145 191 G CA -0.377 44.163 45.100 -0.933 0.000 0.905 191 G HN 0.504 nan 8.290 nan 0.000 0.466 192 F N 0.804 120.986 119.950 0.387 0.000 2.599 192 F HA 0.465 4.993 4.527 0.003 0.000 0.311 192 F C -0.141 175.897 175.800 0.396 0.000 1.076 192 F CA -1.122 57.128 58.000 0.417 0.000 0.937 192 F CB 2.239 41.498 39.000 0.432 0.000 1.282 192 F HN 0.148 nan 8.300 nan 0.000 0.460 193 I N 4.652 125.519 120.570 0.496 0.000 2.312 193 I HA 0.267 4.439 4.170 0.003 0.000 0.291 193 I C -2.306 173.912 176.117 0.169 0.000 1.031 193 I CA -2.521 58.934 61.300 0.259 0.000 1.293 193 I CB 0.512 38.520 38.000 0.013 0.000 1.403 193 I HN 0.196 nan 8.210 nan 0.000 0.484 194 P HA 0.417 nan 4.420 nan 0.000 0.276 194 P C -0.567 176.662 177.300 -0.119 0.000 1.252 194 P CA -0.428 62.639 63.100 -0.055 0.000 0.802 194 P CB 1.421 33.015 31.700 -0.176 0.000 1.035 195 I N 0.586 121.042 120.570 -0.190 0.000 2.378 195 I HA 0.247 4.419 4.170 0.003 0.000 0.291 195 I C 0.374 176.364 176.117 -0.212 0.000 0.992 195 I CA -0.832 60.359 61.300 -0.182 0.000 1.154 195 I CB 1.169 38.984 38.000 -0.308 0.000 1.315 195 I HN 0.230 nan 8.210 nan 0.000 0.448 196 c N 4.993 123.486 118.600 -0.178 0.000 2.676 196 c HA 0.648 5.219 4.570 0.003 0.000 0.416 196 c C 1.198 175.088 174.090 -0.334 0.000 1.299 196 c CA 0.785 56.989 56.329 -0.208 0.000 2.048 196 c CB -0.575 41.846 42.510 -0.149 0.000 2.713 196 c HN 1.118 nan 8.230 nan 0.000 0.624 197 G N 3.264 111.880 108.800 -0.305 0.000 2.250 197 G HA2 0.038 3.999 3.960 0.003 0.000 0.196 197 G HA3 0.038 3.999 3.960 0.003 0.000 0.196 197 G C -3.124 171.647 174.900 -0.215 0.000 1.308 197 G CA -0.755 44.114 45.100 -0.385 0.000 1.207 197 G HN 0.514 nan 8.290 nan 0.000 0.505 198 P HA 0.307 nan 4.420 nan 0.000 0.270 198 P C -0.817 176.442 177.300 -0.068 0.000 1.242 198 P CA 0.168 63.224 63.100 -0.072 0.000 0.768 198 P CB 0.358 32.044 31.700 -0.024 0.000 0.820 199 N N 2.885 121.576 118.700 -0.014 0.000 2.628 199 N HA 0.009 4.751 4.740 0.003 0.000 0.299 199 N C 0.694 176.226 175.510 0.037 0.000 1.834 199 N CA -0.251 52.801 53.050 0.002 0.000 0.871 199 N CB 0.657 39.151 38.487 0.011 0.000 1.377 199 N HN 0.278 nan 8.380 nan 0.000 0.493 200 E N 0.452 120.635 120.200 -0.028 0.000 2.118 200 E HA -0.052 4.299 4.350 0.003 0.000 0.195 200 E C 1.289 177.824 176.600 -0.109 0.000 0.992 200 E CA 1.003 57.348 56.400 -0.093 0.000 0.804 200 E CB 0.086 29.730 29.700 -0.093 0.000 0.741 200 E HN 0.190 nan 8.360 nan 0.000 0.458 201 S N 0.422 116.067 115.700 -0.093 0.000 2.442 201 S HA -0.085 4.387 4.470 0.003 0.000 0.236 201 S C 2.101 176.665 174.600 -0.061 0.000 1.007 201 S CA 0.655 58.789 58.200 -0.110 0.000 0.965 201 S CB -0.079 63.008 63.200 -0.190 0.000 0.773 201 S HN 0.078 nan 8.310 nan 0.000 0.504 202 V N 1.669 121.579 119.914 -0.007 0.000 2.594 202 V HA -0.163 3.959 4.120 0.003 0.000 0.253 202 V C 2.110 178.242 176.094 0.064 0.000 1.069 202 V CA 1.438 63.785 62.300 0.079 0.000 1.082 202 V CB -0.578 31.375 31.823 0.217 0.000 0.680 202 V HN 0.428 nan 8.190 nan 0.000 0.469 203 K N 1.111 121.479 120.400 -0.053 0.000 2.211 203 K HA -0.160 4.162 4.320 0.003 0.000 0.204 203 K C 2.300 178.876 176.600 -0.039 0.000 1.047 203 K CA 1.587 57.807 56.287 -0.111 0.000 0.935 203 K CB -0.299 32.044 32.500 -0.261 0.000 0.728 203 K HN 0.677 nan 8.250 nan 0.000 0.452 204 S N -0.172 115.519 115.700 -0.014 0.000 2.474 204 S HA -0.063 4.409 4.470 0.003 0.000 0.235 204 S C 1.892 176.511 174.600 0.031 0.000 0.997 204 S CA 0.783 58.997 58.200 0.024 0.000 0.949 204 S CB -0.172 63.068 63.200 0.066 0.000 0.766 204 S HN 0.010 nan 8.310 nan 0.000 0.517 205 V N 1.038 120.963 119.914 0.017 0.000 2.446 205 V HA 0.429 4.551 4.120 0.003 0.000 0.244 205 V C 1.462 177.545 176.094 -0.018 0.000 1.039 205 V CA 1.007 63.295 62.300 -0.020 0.000 1.045 205 V CB -0.975 30.807 31.823 -0.068 0.000 0.681 205 V HN 0.861 nan 8.190 nan 0.000 0.459 206 G N -1.888 106.918 108.800 0.009 0.000 2.336 206 G HA2 0.382 4.344 3.960 0.003 0.000 0.300 206 G HA3 0.382 4.344 3.960 0.003 0.000 0.300 206 G C 0.322 175.257 174.900 0.059 0.000 1.375 206 G CA -0.172 44.938 45.100 0.016 0.000 0.885 206 G HN 0.276 nan 8.290 nan 0.000 0.599 207 G N -0.143 108.690 108.800 0.055 0.000 2.404 207 G HA2 -0.095 3.867 3.960 0.003 0.000 0.215 207 G HA3 -0.095 3.867 3.960 0.003 0.000 0.215 207 G C 1.444 176.418 174.900 0.124 0.000 1.174 207 G CA 1.598 46.758 45.100 0.100 0.000 0.780 207 G HN 0.572 nan 8.290 nan 0.000 0.537 208 N N 0.784 119.520 118.700 0.059 0.000 2.149 208 N HA -0.122 4.619 4.740 0.003 0.000 0.188 208 N C 2.403 177.950 175.510 0.061 0.000 1.019 208 N CA 1.393 54.465 53.050 0.036 0.000 0.857 208 N CB -0.413 38.062 38.487 -0.019 0.000 0.997 208 N HN 0.298 nan 8.380 nan 0.000 0.426 209 S N 0.038 115.779 115.700 0.069 0.000 2.368 209 S HA -0.079 4.393 4.470 0.003 0.000 0.225 209 S C 1.806 176.573 174.600 0.277 0.000 1.030 209 S CA 0.668 58.936 58.200 0.114 0.000 0.999 209 S CB -0.382 62.839 63.200 0.035 0.000 0.844 209 S HN 0.371 nan 8.310 nan 0.000 0.459 210 F N 2.682 122.683 119.950 0.085 0.000 2.146 210 F HA -0.065 4.463 4.527 0.002 0.000 0.298 210 F C 2.055 177.888 175.800 0.055 0.000 1.096 210 F CA 1.661 59.696 58.000 0.058 0.000 1.275 210 F CB -0.424 38.587 39.000 0.018 0.000 1.008 210 F HN 0.229 nan 8.300 nan 0.000 0.480 211 N N 1.121 119.828 118.700 0.012 0.000 2.104 211 N HA -0.215 4.527 4.740 0.003 0.000 0.190 211 N C 1.998 177.459 175.510 -0.082 0.000 1.024 211 N CA 1.561 54.566 53.050 -0.076 0.000 0.853 211 N CB -0.936 37.567 38.487 0.027 0.000 1.008 211 N HN 0.451 nan 8.380 nan 0.000 0.424 212 A N 0.898 123.734 122.820 0.027 0.000 1.902 212 A HA -0.093 4.228 4.320 0.003 0.000 0.217 212 A C 2.236 179.853 177.584 0.055 0.000 1.181 212 A CA 1.047 53.146 52.037 0.103 0.000 0.623 212 A CB -0.718 18.417 19.000 0.224 0.000 0.818 212 A HN 0.236 nan 8.150 nan 0.000 0.443 213 L N -0.353 120.841 121.223 -0.049 0.000 2.027 213 L HA -0.162 4.180 4.340 0.003 0.000 0.206 213 L C 2.448 179.155 176.870 -0.272 0.000 1.074 213 L CA 2.075 56.759 54.840 -0.260 0.000 0.745 213 L CB -0.819 41.003 42.059 -0.395 0.000 0.898 213 L HN 0.435 nan 8.230 nan 0.000 0.433 214 Q N -0.844 118.701 119.800 -0.425 0.000 2.077 214 Q HA -0.228 4.113 4.340 0.003 0.000 0.206 214 Q C 2.051 177.950 176.000 -0.168 0.000 0.989 214 Q CA 2.611 58.189 55.803 -0.375 0.000 0.853 214 Q CB -0.524 27.914 28.738 -0.500 0.000 0.907 214 Q HN 0.574 nan 8.270 nan 0.000 0.418 215 T N 1.045 115.534 114.554 -0.108 0.000 2.708 215 T HA -0.144 4.207 4.350 0.003 0.000 0.266 215 T C 1.869 176.582 174.700 0.023 0.000 1.037 215 T CA 1.447 63.534 62.100 -0.022 0.000 1.146 215 T CB -0.352 68.523 68.868 0.010 0.000 0.865 215 T HN 0.434 nan 8.240 nan 0.000 0.435 216 A N 0.303 123.146 122.820 0.038 0.000 1.978 216 A HA -0.133 4.188 4.320 0.003 0.000 0.220 216 A C 2.426 180.062 177.584 0.087 0.000 1.170 216 A CA 1.453 53.553 52.037 0.106 0.000 0.636 216 A CB -1.078 17.983 19.000 0.100 0.000 0.810 216 A HN 0.641 nan 8.150 nan 0.000 0.448 217 c N -0.386 118.213 118.600 -0.001 0.000 2.697 217 c HA 0.216 4.788 4.570 0.003 0.000 0.267 217 c C 1.100 175.191 174.090 0.002 0.000 1.278 217 c CA -0.795 55.525 56.329 -0.015 0.000 1.708 217 c CB -1.445 41.013 42.510 -0.086 0.000 1.860 217 c HN 0.389 nan 8.230 nan 0.000 0.589 218 R N 0.946 121.455 120.500 0.015 0.000 2.449 218 R HA 0.337 4.678 4.340 0.003 0.000 0.296 218 R C 1.343 177.669 176.300 0.043 0.000 1.047 218 R CA 1.050 57.162 56.100 0.019 0.000 1.018 218 R CB -0.052 30.260 30.300 0.020 0.000 0.962 218 R HN 0.522 nan 8.270 nan 0.000 0.428 219 G N 1.611 110.431 108.800 0.033 0.000 2.155 219 G HA2 -0.264 3.697 3.960 0.003 0.000 0.257 219 G HA3 -0.264 3.697 3.960 0.003 0.000 0.257 219 G C 0.024 174.959 174.900 0.057 0.000 0.983 219 G CA 0.154 45.279 45.100 0.042 0.000 0.676 219 G HN 0.435 nan 8.290 nan 0.000 0.528 220 V N 0.881 120.827 119.914 0.055 0.000 2.513 220 V HA 0.462 4.584 4.120 0.003 0.000 0.299 220 V C 0.310 176.421 176.094 0.027 0.000 1.035 220 V CA -1.474 60.866 62.300 0.066 0.000 0.889 220 V CB 1.749 33.626 31.823 0.090 0.000 0.988 220 V HN 0.287 nan 8.190 nan 0.000 0.440 221 N N 2.252 120.973 118.700 0.035 0.000 2.479 221 N HA 0.114 4.855 4.740 0.003 0.000 0.257 221 N C -0.347 175.152 175.510 -0.019 0.000 1.232 221 N CA -0.265 52.798 53.050 0.021 0.000 0.920 221 N CB 0.438 38.955 38.487 0.049 0.000 1.105 221 N HN 0.619 nan 8.380 nan 0.000 0.444 222 D N 0.570 120.926 120.400 -0.072 0.000 2.472 222 D HA -0.042 4.600 4.640 0.003 0.000 0.237 222 D C 0.403 176.610 176.300 -0.155 0.000 1.141 222 D CA 0.740 54.574 54.000 -0.277 0.000 0.875 222 D CB 0.083 40.621 40.800 -0.436 0.000 1.192 222 D HN 0.507 nan 8.370 nan 0.000 0.450 223 Y N -1.850 118.459 120.300 0.015 0.000 4.929 223 Y HA -0.272 4.280 4.550 0.002 0.000 0.252 223 Y C 0.475 176.456 175.900 0.136 0.000 0.950 223 Y CA 0.549 58.690 58.100 0.068 0.000 1.935 223 Y CB -1.746 36.755 38.460 0.068 0.000 1.440 223 Y HN 0.404 nan 8.280 nan 0.000 0.567 224 E N 0.900 121.179 120.200 0.133 0.000 2.242 224 E HA 0.536 4.888 4.350 0.003 0.000 0.275 224 E C 0.151 176.768 176.600 0.028 0.000 1.002 224 E CA -0.583 55.876 56.400 0.097 0.000 0.841 224 E CB 2.103 31.841 29.700 0.063 0.000 1.109 224 E HN 0.150 nan 8.360 nan 0.000 0.394 225 V N 0.148 120.044 119.914 -0.029 0.000 2.881 225 V HA 0.488 4.609 4.120 0.003 0.000 0.303 225 V C 0.262 176.183 176.094 -0.288 0.000 1.070 225 V CA -0.510 61.695 62.300 -0.159 0.000 1.074 225 V CB 0.779 32.402 31.823 -0.334 0.000 1.012 225 V HN 0.485 nan 8.190 nan 0.000 0.482 226 V N 1.240 120.952 119.914 -0.338 0.000 3.182 226 V HA 0.643 4.764 4.120 0.003 0.000 0.308 226 V C -0.311 175.657 176.094 -0.210 0.000 1.240 226 V CA -1.138 60.830 62.300 -0.554 0.000 1.063 226 V CB 1.898 33.564 31.823 -0.261 0.000 1.076 226 V HN 0.872 nan 8.190 nan 0.000 0.446 227 I N 1.926 122.491 120.570 -0.007 0.000 2.371 227 I HA 0.317 4.488 4.170 0.003 0.000 0.290 227 I C 1.445 177.746 176.117 0.307 0.000 1.028 227 I CA -0.387 61.106 61.300 0.322 0.000 1.345 227 I CB 0.907 39.212 38.000 0.509 0.000 1.407 227 I HN 0.827 nan 8.210 nan 0.000 0.501 228 H N 4.505 123.708 119.070 0.221 0.000 2.299 228 H HA -0.058 4.499 4.556 0.002 0.000 0.302 228 H C 0.310 175.753 175.328 0.192 0.000 1.078 228 H CA 1.463 57.627 56.048 0.194 0.000 1.323 228 H CB 0.323 30.229 29.762 0.239 0.000 1.381 228 H HN 0.500 nan 8.280 nan 0.000 0.498 229 D N 0.224 120.840 120.400 0.361 0.000 2.432 229 D HA 0.134 4.776 4.640 0.003 0.000 0.265 229 D C -1.931 174.450 176.300 0.136 0.000 1.160 229 D CA -2.108 52.045 54.000 0.255 0.000 0.911 229 D CB 1.268 42.231 40.800 0.273 0.000 1.052 229 D HN 0.130 nan 8.370 nan 0.000 0.508 230 P HA -0.090 nan 4.420 nan 0.000 0.223 230 P C 1.715 178.754 177.300 -0.436 0.000 1.151 230 P CA 0.375 63.265 63.100 -0.349 0.000 0.787 230 P CB 0.107 31.683 31.700 -0.207 0.000 0.788 231 W N 1.640 122.812 121.300 -0.213 0.000 2.354 231 W HA -0.180 4.482 4.660 0.003 0.000 0.315 231 W C 2.017 178.478 176.519 -0.096 0.000 1.206 231 W CA 1.845 59.112 57.345 -0.129 0.000 1.290 231 W CB -0.723 28.746 29.460 0.015 0.000 1.152 231 W HN -0.049 nan 8.180 nan 0.000 0.489 232 A N 0.916 123.707 122.820 -0.048 0.000 1.898 232 A HA -0.059 4.262 4.320 0.003 0.000 0.216 232 A C 2.136 179.664 177.584 -0.093 0.000 1.181 232 A CA 2.556 54.533 52.037 -0.100 0.000 0.620 232 A CB -1.309 17.765 19.000 0.122 0.000 0.819 232 A HN 0.371 nan 8.150 nan 0.000 0.442 233 A N -0.976 121.737 122.820 -0.178 0.000 1.855 233 A HA 0.077 4.398 4.320 0.003 0.000 0.215 233 A C 1.807 179.165 177.584 -0.377 0.000 1.191 233 A CA 1.839 53.633 52.037 -0.406 0.000 0.613 233 A CB -0.515 18.099 19.000 -0.643 0.000 0.829 233 A HN 1.293 nan 8.150 nan 0.000 0.442 234 Y N -3.947 116.196 120.300 -0.261 0.000 2.729 234 Y HA 0.430 4.982 4.550 0.002 0.000 0.266 234 Y C 1.501 177.312 175.900 -0.148 0.000 1.064 234 Y CA 0.026 58.032 58.100 -0.157 0.000 1.251 234 Y CB -0.074 38.361 38.460 -0.042 0.000 1.379 234 Y HN 0.200 nan 8.280 nan 0.000 0.569 235 Q N 1.334 120.930 119.800 -0.341 0.000 2.259 235 Q HA 0.097 4.438 4.340 0.003 0.000 0.201 235 Q C 0.411 176.045 176.000 -0.611 0.000 0.938 235 Q CA 0.168 55.816 55.803 -0.258 0.000 0.872 235 Q CB 0.502 29.224 28.738 -0.027 0.000 0.971 235 Q HN 0.277 nan 8.270 nan 0.000 0.494 236 K N 1.915 121.593 120.400 -1.202 0.000 2.416 236 K HA 0.063 4.385 4.320 0.003 0.000 0.283 236 K C -0.552 175.569 176.600 -0.800 0.000 1.037 236 K CA 0.012 55.348 56.287 -1.584 0.000 0.995 236 K CB 0.728 32.091 32.500 -1.894 0.000 0.938 236 K HN -0.127 nan 8.250 nan 0.000 0.475 237 S N 4.529 119.932 115.700 -0.495 0.000 2.481 237 S HA 0.208 4.680 4.470 0.003 0.000 0.276 237 S C -0.873 173.596 174.600 -0.218 0.000 1.247 237 S CA -0.500 57.615 58.200 -0.142 0.000 1.053 237 S CB -0.083 63.115 63.200 -0.005 0.000 0.925 237 S HN 0.441 nan 8.310 nan 0.000 0.491 238 F N 7.500 127.563 119.950 0.189 0.000 2.332 238 F HA 0.360 4.889 4.527 0.003 0.000 0.368 238 F C -1.168 174.533 175.800 -0.165 0.000 1.110 238 F CA -1.971 55.993 58.000 -0.059 0.000 1.087 238 F CB 1.790 40.697 39.000 -0.155 0.000 1.235 238 F HN 0.485 nan 8.300 nan 0.000 0.470 239 P HA -0.257 nan 4.420 nan 0.000 0.218 239 P C 1.325 178.608 177.300 -0.028 0.000 1.148 239 P CA 1.398 64.513 63.100 0.025 0.000 0.822 239 P CB 0.124 31.848 31.700 0.040 0.000 0.784 240 Q N 0.159 119.941 119.800 -0.029 0.000 2.291 240 Q HA -0.062 4.280 4.340 0.003 0.000 0.205 240 Q C 1.678 177.584 176.000 -0.156 0.000 0.970 240 Q CA 1.888 57.641 55.803 -0.083 0.000 0.876 240 Q CB -1.083 27.601 28.738 -0.089 0.000 0.935 240 Q HN 0.197 nan 8.270 nan 0.000 0.455 241 A N 0.568 123.233 122.820 -0.257 0.000 2.275 241 A HA 0.474 4.795 4.320 0.003 0.000 0.212 241 A C 1.444 178.839 177.584 -0.315 0.000 1.201 241 A CA 0.521 52.328 52.037 -0.383 0.000 0.843 241 A CB -0.244 18.343 19.000 -0.688 0.000 0.873 241 A HN 0.604 nan 8.150 nan 0.000 0.492 242 G N -0.162 108.528 108.800 -0.184 0.000 2.160 242 G HA2 -0.249 3.712 3.960 0.003 0.000 0.251 242 G HA3 -0.249 3.712 3.960 0.003 0.000 0.251 242 G C -0.045 174.888 174.900 0.056 0.000 1.008 242 G CA 0.272 45.343 45.100 -0.050 0.000 0.724 242 G HN 0.651 nan 8.290 nan 0.000 0.514 243 H N 0.849 119.941 119.070 0.036 0.000 2.848 243 H HA 0.475 5.032 4.556 0.002 0.000 0.341 243 H C 0.852 176.202 175.328 0.038 0.000 1.060 243 H CA 0.488 56.556 56.048 0.033 0.000 1.444 243 H CB 0.670 30.449 29.762 0.029 0.000 1.446 243 H HN 0.658 nan 8.280 nan 0.000 0.583 244 E N 0.816 121.115 120.200 0.166 0.000 2.393 244 E HA 0.064 4.416 4.350 0.003 0.000 0.265 244 E C 0.317 176.989 176.600 0.121 0.000 0.941 244 E CA -0.881 55.601 56.400 0.137 0.000 0.801 244 E CB 1.478 31.250 29.700 0.121 0.000 1.313 244 E HN 0.532 nan 8.360 nan 0.000 0.435 245 Y N 1.538 121.865 120.300 0.044 0.000 2.151 245 Y HA -0.261 4.290 4.550 0.003 0.000 0.284 245 Y C 2.184 178.084 175.900 0.001 0.000 1.166 245 Y CA 2.482 60.600 58.100 0.030 0.000 1.163 245 Y CB 0.090 38.573 38.460 0.038 0.000 0.974 245 Y HN 0.479 nan 8.280 nan 0.000 0.511 246 S N -1.802 113.943 115.700 0.074 0.000 2.558 246 S HA 0.034 4.505 4.470 0.003 0.000 0.217 246 S C 0.744 175.289 174.600 -0.091 0.000 0.975 246 S CA 0.248 58.427 58.200 -0.035 0.000 0.912 246 S CB -0.924 62.276 63.200 0.000 0.000 0.776 246 S HN 0.269 nan 8.310 nan 0.000 0.526 247 T N 5.031 119.548 114.554 -0.061 0.000 2.792 247 T HA 0.145 4.496 4.350 0.003 0.000 0.286 247 T C -1.747 172.892 174.700 -0.101 0.000 0.970 247 T CA -0.596 61.470 62.100 -0.056 0.000 1.187 247 T CB 0.796 69.641 68.868 -0.037 0.000 0.915 247 T HN 0.243 nan 8.240 nan 0.000 0.529 248 P HA 0.150 nan 4.420 nan 0.000 0.225 248 P C 0.018 177.290 177.300 -0.046 0.000 1.156 248 P CA 0.688 63.739 63.100 -0.082 0.000 0.787 248 P CB 0.204 31.848 31.700 -0.093 0.000 0.802 249 I N -1.314 119.244 120.570 -0.020 0.000 2.499 249 I HA 0.343 4.514 4.170 0.003 0.000 0.288 249 I C 0.374 176.416 176.117 -0.125 0.000 1.048 249 I CA -0.752 60.567 61.300 0.032 0.000 1.062 249 I CB 2.589 40.681 38.000 0.154 0.000 1.238 249 I HN -0.277 nan 8.210 nan 0.000 0.426 250 K N 2.714 123.023 120.400 -0.151 0.000 1.850 250 K HA 0.831 5.153 4.320 0.003 0.000 0.251 250 K C 0.135 176.685 176.600 -0.083 0.000 0.971 250 K CA -0.579 55.434 56.287 -0.456 0.000 0.853 250 K CB 1.274 33.478 32.500 -0.492 0.000 1.870 250 K HN 0.798 nan 8.250 nan 0.000 0.704 251 G N 1.014 109.823 108.800 0.016 0.000 2.697 251 G HA2 -0.279 3.682 3.960 0.003 0.000 0.240 251 G HA3 -0.279 3.682 3.960 0.003 0.000 0.240 251 G C 0.218 175.301 174.900 0.305 0.000 1.346 251 G CA 0.282 45.476 45.100 0.156 0.000 0.887 251 G HN 0.590 nan 8.290 nan 0.000 0.569 252 N N -1.143 117.689 118.700 0.220 0.000 2.104 252 N HA -0.110 4.631 4.740 0.003 0.000 0.190 252 N C 1.947 177.442 175.510 -0.024 0.000 1.024 252 N CA 2.151 55.252 53.050 0.085 0.000 0.853 252 N CB -0.442 38.231 38.487 0.310 0.000 1.008 252 N HN 0.544 nan 8.380 nan 0.000 0.424 253 Y N 1.274 121.406 120.300 -0.279 0.000 2.145 253 Y HA -0.056 4.496 4.550 0.003 0.000 0.286 253 Y C 2.479 178.048 175.900 -0.551 0.000 1.145 253 Y CA 0.583 58.351 58.100 -0.553 0.000 1.148 253 Y CB -1.082 37.148 38.460 -0.384 0.000 0.981 253 Y HN 0.038 nan 8.280 nan 0.000 0.507 254 A N -0.377 122.417 122.820 -0.044 0.000 1.933 254 A HA -0.220 4.101 4.320 0.003 0.000 0.218 254 A C 2.343 179.861 177.584 -0.110 0.000 1.175 254 A CA 1.903 53.924 52.037 -0.027 0.000 0.628 254 A CB -0.782 18.267 19.000 0.081 0.000 0.814 254 A HN 0.457 nan 8.150 nan 0.000 0.444 255 M N -0.815 118.707 119.600 -0.130 0.000 2.175 255 M HA -0.048 4.433 4.480 0.003 0.000 0.264 255 M C 2.022 178.105 176.300 -0.361 0.000 1.063 255 M CA 1.197 56.352 55.300 -0.242 0.000 1.119 255 M CB -0.451 31.955 32.600 -0.323 0.000 1.377 255 M HN 0.360 nan 8.290 nan 0.000 0.415 256 L N -0.413 120.504 121.223 -0.511 0.000 2.141 256 L HA -0.186 4.156 4.340 0.003 0.000 0.209 256 L C 2.509 179.023 176.870 -0.593 0.000 1.094 256 L CA 1.051 55.519 54.840 -0.619 0.000 0.763 256 L CB -0.487 41.041 42.059 -0.884 0.000 0.908 256 L HN 0.362 nan 8.230 nan 0.000 0.437 257 M N -0.619 118.592 119.600 -0.649 0.000 2.117 257 M HA -0.182 4.299 4.480 0.003 0.000 0.262 257 M C 2.517 178.678 176.300 -0.232 0.000 1.065 257 M CA 1.956 57.033 55.300 -0.372 0.000 1.114 257 M CB -0.483 31.969 32.600 -0.246 0.000 1.361 257 M HN 0.307 nan 8.290 nan 0.000 0.408 258 A N 0.017 122.698 122.820 -0.232 0.000 1.969 258 A HA -0.116 4.205 4.320 0.003 0.000 0.218 258 A C 2.069 179.547 177.584 -0.178 0.000 1.169 258 A CA 1.115 53.038 52.037 -0.190 0.000 0.635 258 A CB -0.697 18.198 19.000 -0.176 0.000 0.810 258 A HN 0.405 nan 8.150 nan 0.000 0.445 259 L N -0.195 120.903 121.223 -0.209 0.000 2.046 259 L HA -0.143 4.198 4.340 0.003 0.000 0.208 259 L C 2.169 178.956 176.870 -0.139 0.000 1.077 259 L CA 1.933 56.663 54.840 -0.183 0.000 0.747 259 L CB -0.394 41.533 42.059 -0.221 0.000 0.896 259 L HN 0.168 nan 8.230 nan 0.000 0.432 260 K N -0.568 119.749 120.400 -0.138 0.000 2.152 260 K HA -0.152 4.170 4.320 0.003 0.000 0.206 260 K C 2.010 178.565 176.600 -0.076 0.000 1.048 260 K CA 1.027 57.261 56.287 -0.089 0.000 0.933 260 K CB -0.269 32.195 32.500 -0.060 0.000 0.721 260 K HN 0.481 nan 8.250 nan 0.000 0.447 261 Q N 0.086 119.831 119.800 -0.090 0.000 2.167 261 Q HA -0.099 4.242 4.340 0.003 0.000 0.202 261 Q C 2.105 178.061 176.000 -0.073 0.000 0.970 261 Q CA 0.965 56.721 55.803 -0.079 0.000 0.855 261 Q CB -0.186 28.494 28.738 -0.096 0.000 0.911 261 Q HN 0.311 nan 8.270 nan 0.000 0.438 262 R N 0.665 121.115 120.500 -0.084 0.000 2.075 262 R HA -0.030 4.312 4.340 0.003 0.000 0.226 262 R C -0.182 176.083 176.300 -0.059 0.000 1.114 262 R CA 0.897 56.952 56.100 -0.074 0.000 0.972 262 R CB 0.305 30.553 30.300 -0.086 0.000 0.869 262 R HN 0.122 nan 8.270 nan 0.000 0.437 263 N N 0.823 119.486 118.700 -0.062 0.000 2.851 263 N HA 0.163 4.905 4.740 0.003 0.000 0.248 263 N C -2.205 173.278 175.510 -0.046 0.000 1.221 263 N CA -1.314 51.707 53.050 -0.048 0.000 0.847 263 N CB 1.902 40.361 38.487 -0.047 0.000 1.150 263 N HN 0.101 nan 8.380 nan 0.000 0.507 264 P HA -0.093 nan 4.420 nan 0.000 0.220 264 P C -0.002 177.277 177.300 -0.035 0.000 1.148 264 P CA 1.146 64.225 63.100 -0.035 0.000 0.803 264 P CB 0.516 32.200 31.700 -0.028 0.000 0.782 265 D N -0.575 119.807 120.400 -0.031 0.000 2.355 265 D HA 0.023 4.664 4.640 0.003 0.000 0.218 265 D C 0.967 177.236 176.300 -0.053 0.000 1.004 265 D CA -0.010 53.971 54.000 -0.032 0.000 0.880 265 D CB -0.364 40.427 40.800 -0.014 0.000 0.911 265 D HN 0.156 nan 8.370 nan 0.000 0.528 266 L N 1.664 122.854 121.223 -0.056 0.000 2.490 266 L HA 0.022 4.363 4.340 0.003 0.000 0.274 266 L C 0.068 176.877 176.870 -0.103 0.000 1.201 266 L CA 0.252 55.046 54.840 -0.076 0.000 0.869 266 L CB 0.402 42.427 42.059 -0.057 0.000 1.123 266 L HN -0.326 nan 8.230 nan 0.000 0.484 267 K N 7.308 127.599 120.400 -0.182 0.000 2.263 267 K HA 0.443 4.764 4.320 0.003 0.000 0.272 267 K C -0.828 175.745 176.600 -0.044 0.000 1.033 267 K CA -0.144 56.039 56.287 -0.173 0.000 0.884 267 K CB 1.107 33.348 32.500 -0.431 0.000 1.107 267 K HN 0.581 nan 8.250 nan 0.000 0.460 268 I N 4.999 125.603 120.570 0.058 0.000 2.362 268 I HA 0.419 4.590 4.170 0.003 0.000 0.289 268 I C -0.077 176.226 176.117 0.310 0.000 0.994 268 I CA -0.744 60.655 61.300 0.166 0.000 1.158 268 I CB 0.983 39.081 38.000 0.164 0.000 1.315 268 I HN 0.329 nan 8.210 nan 0.000 0.451 269 I N 8.100 128.851 120.570 0.302 0.000 2.498 269 I HA 0.371 4.542 4.170 0.003 0.000 0.290 269 I C -2.449 173.737 176.117 0.114 0.000 1.032 269 I CA -2.092 59.343 61.300 0.224 0.000 1.073 269 I CB 2.736 40.866 38.000 0.216 0.000 1.251 269 I HN 0.278 nan 8.210 nan 0.000 0.426 270 P HA 0.081 nan 4.420 nan 0.000 0.281 270 P C -0.660 176.667 177.300 0.044 0.000 1.252 270 P CA -0.304 62.639 63.100 -0.263 0.000 0.778 270 P CB 1.433 32.676 31.700 -0.761 0.000 0.895 271 S N 3.630 119.452 115.700 0.203 0.000 2.422 271 S HA 0.444 4.916 4.470 0.003 0.000 0.308 271 S C -0.031 174.860 174.600 0.485 0.000 1.097 271 S CA -0.773 57.643 58.200 0.360 0.000 1.099 271 S CB -0.508 62.969 63.200 0.462 0.000 0.976 271 S HN 0.230 nan 8.310 nan 0.000 0.471 272 I N 5.377 126.206 120.570 0.432 0.000 2.315 272 I HA 0.539 4.710 4.170 0.003 0.000 0.291 272 I C 1.141 177.536 176.117 0.463 0.000 1.006 272 I CA 0.122 61.666 61.300 0.406 0.000 1.265 272 I CB 0.766 39.007 38.000 0.402 0.000 1.387 272 I HN 0.957 nan 8.210 nan 0.000 0.475 273 G N 4.435 113.428 108.800 0.321 0.000 2.846 273 G HA2 0.248 4.209 3.960 0.003 0.000 0.225 273 G HA3 0.248 4.209 3.960 0.003 0.000 0.225 273 G C 0.104 174.881 174.900 -0.205 0.000 1.285 273 G CA -0.046 45.155 45.100 0.167 0.000 1.055 273 G HN 1.545 nan 8.290 nan 0.000 0.579 274 G N -2.229 106.384 108.800 -0.310 0.000 2.631 274 G HA2 0.079 4.040 3.960 0.003 0.000 0.504 274 G HA3 0.079 4.040 3.960 0.003 0.000 0.504 274 G C 0.779 175.484 174.900 -0.325 0.000 1.306 274 G CA 0.568 45.266 45.100 -0.669 0.000 0.897 274 G HN 2.019 nan 8.290 nan 0.000 0.520 275 W N 0.235 121.270 121.300 -0.441 0.000 2.338 275 W HA -0.173 4.488 4.660 0.002 0.000 0.304 275 W C 2.271 178.677 176.519 -0.189 0.000 1.212 275 W CA 3.321 60.492 57.345 -0.289 0.000 1.264 275 W CB -0.371 28.953 29.460 -0.227 0.000 1.142 275 W HN 1.012 nan 8.180 nan 0.000 0.512 276 T N -2.071 112.398 114.554 -0.141 0.000 3.069 276 T HA 0.177 4.528 4.350 0.003 0.000 0.252 276 T C 1.268 175.886 174.700 -0.136 0.000 1.053 276 T CA 0.015 62.019 62.100 -0.160 0.000 0.964 276 T CB -0.401 68.461 68.868 -0.009 0.000 1.005 276 T HN 0.116 nan 8.240 nan 0.000 0.532 277 L N 0.716 121.848 121.223 -0.152 0.000 3.066 277 L HA 0.430 4.772 4.340 0.003 0.000 0.265 277 L C 1.607 178.369 176.870 -0.180 0.000 1.232 277 L CA -0.171 54.589 54.840 -0.133 0.000 1.031 277 L CB 0.451 42.471 42.059 -0.065 0.000 1.379 277 L HN 0.145 nan 8.230 nan 0.000 0.563 278 S N -0.521 115.080 115.700 -0.165 0.000 2.524 278 S HA -0.049 4.423 4.470 0.003 0.000 0.216 278 S C 1.207 175.676 174.600 -0.219 0.000 0.987 278 S CA 0.142 58.281 58.200 -0.102 0.000 0.909 278 S CB 0.107 63.272 63.200 -0.058 0.000 0.781 278 S HN 0.395 nan 8.310 nan 0.000 0.521 279 D N 2.316 122.640 120.400 -0.128 0.000 2.149 279 D HA -0.099 4.542 4.640 0.003 0.000 0.194 279 D C -0.895 175.359 176.300 -0.076 0.000 1.001 279 D CA 1.357 55.371 54.000 0.024 0.000 0.849 279 D CB -1.647 39.147 40.800 -0.010 0.000 0.939 279 D HN 0.336 nan 8.370 nan 0.000 0.449 280 P HA -0.090 nan 4.420 nan 0.000 0.220 280 P C 1.243 178.178 177.300 -0.610 0.000 1.148 280 P CA 0.678 63.603 63.100 -0.292 0.000 0.803 280 P CB -0.146 31.324 31.700 -0.384 0.000 0.782 281 F N -1.816 117.440 119.950 -1.157 0.000 2.202 281 F HA -0.182 4.346 4.527 0.003 0.000 0.301 281 F C 1.980 176.857 175.800 -1.537 0.000 1.082 281 F CA 1.305 58.028 58.000 -2.128 0.000 1.313 281 F CB -1.651 35.625 39.000 -2.873 0.000 1.024 281 F HN 0.010 nan 8.300 nan 0.000 0.495 282 Y N -0.360 119.684 120.300 -0.427 0.000 2.483 282 Y HA -0.167 4.384 4.550 0.003 0.000 0.291 282 Y C 1.567 177.466 175.900 -0.001 0.000 1.143 282 Y CA 0.668 58.749 58.100 -0.032 0.000 1.289 282 Y CB -0.478 38.023 38.460 0.068 0.000 0.983 282 Y HN 0.001 nan 8.280 nan 0.000 0.556 283 D N -1.048 119.395 120.400 0.071 0.000 2.328 283 D HA -0.001 4.641 4.640 0.003 0.000 0.221 283 D C 0.904 177.254 176.300 0.083 0.000 1.072 283 D CA 0.310 54.354 54.000 0.073 0.000 0.850 283 D CB -0.169 40.668 40.800 0.061 0.000 0.922 283 D HN 0.254 nan 8.370 nan 0.000 0.516 284 F N 0.881 120.691 119.950 -0.233 0.000 2.802 284 F HA -0.043 4.486 4.527 0.002 0.000 0.300 284 F C 2.228 177.987 175.800 -0.068 0.000 1.168 284 F CA -0.236 57.636 58.000 -0.214 0.000 1.433 284 F CB -0.866 37.975 39.000 -0.265 0.000 1.115 284 F HN -0.102 nan 8.300 nan 0.000 0.582 285 V N -2.475 117.538 119.914 0.165 0.000 2.720 285 V HA -0.145 3.977 4.120 0.003 0.000 0.256 285 V C 0.713 176.831 176.094 0.040 0.000 1.082 285 V CA 1.227 63.599 62.300 0.121 0.000 1.101 285 V CB -0.570 31.329 31.823 0.128 0.000 0.693 285 V HN 0.081 nan 8.190 nan 0.000 0.479 286 D N 0.639 121.031 120.400 -0.014 0.000 2.313 286 D HA 0.180 4.822 4.640 0.003 0.000 0.239 286 D C 1.065 177.288 176.300 -0.129 0.000 1.142 286 D CA -0.207 53.752 54.000 -0.069 0.000 0.847 286 D CB 1.647 42.390 40.800 -0.096 0.000 1.082 286 D HN 0.270 nan 8.370 nan 0.000 0.480 287 K N 3.291 123.631 120.400 -0.101 0.000 2.152 287 K HA -0.164 4.157 4.320 0.003 0.000 0.206 287 K C 1.440 177.940 176.600 -0.167 0.000 1.048 287 K CA 1.089 57.300 56.287 -0.127 0.000 0.933 287 K CB 0.241 32.693 32.500 -0.080 0.000 0.721 287 K HN 0.294 nan 8.250 nan 0.000 0.447 288 K N 0.257 120.571 120.400 -0.143 0.000 2.103 288 K HA -0.137 4.185 4.320 0.003 0.000 0.207 288 K C 1.751 178.231 176.600 -0.201 0.000 1.048 288 K CA 1.645 57.850 56.287 -0.135 0.000 0.930 288 K CB -0.074 32.371 32.500 -0.093 0.000 0.716 288 K HN 0.227 nan 8.250 nan 0.000 0.444 289 N N 0.536 119.037 118.700 -0.332 0.000 2.216 289 N HA -0.082 4.660 4.740 0.003 0.000 0.183 289 N C 1.617 176.738 175.510 -0.649 0.000 1.017 289 N CA 0.904 53.631 53.050 -0.538 0.000 0.861 289 N CB -0.074 37.866 38.487 -0.912 0.000 0.986 289 N HN 0.200 nan 8.380 nan 0.000 0.428 290 R N 0.865 120.948 120.500 -0.694 0.000 2.073 290 R HA -0.070 4.271 4.340 0.003 0.000 0.234 290 R C 1.233 177.359 176.300 -0.290 0.000 1.134 290 R CA 1.176 56.869 56.100 -0.679 0.000 0.952 290 R CB -0.250 29.785 30.300 -0.441 0.000 0.850 290 R HN 0.218 nan 8.270 nan 0.000 0.433 291 D N 0.091 120.366 120.400 -0.207 0.000 2.092 291 D HA -0.136 4.506 4.640 0.003 0.000 0.193 291 D C 1.887 178.134 176.300 -0.088 0.000 0.994 291 D CA 1.714 55.641 54.000 -0.122 0.000 0.828 291 D CB -0.575 40.166 40.800 -0.098 0.000 0.963 291 D HN 0.167 nan 8.370 nan 0.000 0.450 292 T N 0.702 115.211 114.554 -0.075 0.000 2.665 292 T HA -0.192 4.159 4.350 0.003 0.000 0.268 292 T C 1.731 176.448 174.700 0.029 0.000 1.035 292 T CA 1.093 63.190 62.100 -0.005 0.000 1.151 292 T CB -0.555 68.343 68.868 0.050 0.000 0.862 292 T HN 0.136 nan 8.240 nan 0.000 0.438 293 F N 1.911 121.774 119.950 -0.144 0.000 2.075 293 F HA -0.107 4.422 4.527 0.002 0.000 0.297 293 F C 2.288 178.043 175.800 -0.074 0.000 1.113 293 F CA 0.839 58.782 58.000 -0.096 0.000 1.218 293 F CB -0.754 38.145 39.000 -0.168 0.000 0.984 293 F HN -0.092 nan 8.300 nan 0.000 0.472 294 V N 0.804 120.604 119.914 -0.190 0.000 2.392 294 V HA -0.320 3.802 4.120 0.003 0.000 0.249 294 V C 2.760 178.719 176.094 -0.226 0.000 1.059 294 V CA 1.788 63.933 62.300 -0.259 0.000 1.051 294 V CB -1.652 30.105 31.823 -0.109 0.000 0.658 294 V HN 0.529 nan 8.190 nan 0.000 0.455 295 A N 0.674 123.406 122.820 -0.147 0.000 1.902 295 A HA -0.215 4.106 4.320 0.003 0.000 0.217 295 A C 2.569 180.094 177.584 -0.098 0.000 1.181 295 A CA 2.298 54.274 52.037 -0.102 0.000 0.623 295 A CB -0.769 18.195 19.000 -0.060 0.000 0.818 295 A HN 0.691 nan 8.150 nan 0.000 0.443 296 S N -0.431 115.200 115.700 -0.116 0.000 2.402 296 S HA -0.102 4.370 4.470 0.003 0.000 0.229 296 S C 1.738 176.285 174.600 -0.089 0.000 1.021 296 S CA 1.393 59.552 58.200 -0.069 0.000 0.974 296 S CB -0.823 62.348 63.200 -0.049 0.000 0.800 296 S HN 0.246 nan 8.310 nan 0.000 0.484 297 V N 2.237 121.983 119.914 -0.280 0.000 2.358 297 V HA -0.119 4.003 4.120 0.003 0.000 0.246 297 V C 2.777 178.830 176.094 -0.070 0.000 1.047 297 V CA 2.065 64.220 62.300 -0.241 0.000 1.035 297 V CB -0.782 30.757 31.823 -0.473 0.000 0.658 297 V HN 0.543 nan 8.190 nan 0.000 0.452 298 K N 0.437 120.767 120.400 -0.117 0.000 2.026 298 K HA -0.255 4.067 4.320 0.003 0.000 0.208 298 K C 2.340 178.904 176.600 -0.061 0.000 1.048 298 K CA 1.918 58.141 56.287 -0.107 0.000 0.929 298 K CB -0.181 32.248 32.500 -0.118 0.000 0.713 298 K HN 0.355 nan 8.250 nan 0.000 0.439 299 K N -0.185 120.201 120.400 -0.023 0.000 2.063 299 K HA -0.187 4.134 4.320 0.003 0.000 0.208 299 K C 2.046 178.669 176.600 0.038 0.000 1.048 299 K CA 1.503 57.788 56.287 -0.004 0.000 0.928 299 K CB -0.238 32.286 32.500 0.039 0.000 0.713 299 K HN 0.133 nan 8.250 nan 0.000 0.442 300 F N 1.375 121.324 119.950 -0.002 0.000 2.102 300 F HA -0.154 4.374 4.527 0.002 0.000 0.298 300 F C 1.714 177.581 175.800 0.111 0.000 1.105 300 F CA 1.341 59.417 58.000 0.128 0.000 1.239 300 F CB 0.013 39.080 39.000 0.111 0.000 0.991 300 F HN -0.033 nan 8.300 nan 0.000 0.474 301 L N -0.225 121.092 121.223 0.156 0.000 2.291 301 L HA -0.148 4.194 4.340 0.003 0.000 0.214 301 L C 2.122 178.944 176.870 -0.079 0.000 1.120 301 L CA 1.077 55.957 54.840 0.067 0.000 0.799 301 L CB -0.488 41.594 42.059 0.040 0.000 0.925 301 L HN 0.079 nan 8.230 nan 0.000 0.446 302 K N -0.870 119.424 120.400 -0.176 0.000 2.243 302 K HA -0.026 4.295 4.320 0.003 0.000 0.201 302 K C 1.997 178.199 176.600 -0.663 0.000 1.051 302 K CA 1.139 57.241 56.287 -0.308 0.000 0.970 302 K CB 0.060 32.408 32.500 -0.254 0.000 0.755 302 K HN 0.195 nan 8.250 nan 0.000 0.465 303 T N -0.277 113.870 114.554 -0.679 0.000 2.851 303 T HA -0.071 4.281 4.350 0.003 0.000 0.262 303 T C 0.054 174.152 174.700 -1.002 0.000 1.043 303 T CA 0.869 62.329 62.100 -1.067 0.000 1.140 303 T CB -0.026 68.332 68.868 -0.849 0.000 0.872 303 T HN 0.256 nan 8.240 nan 0.000 0.446 304 W N 2.316 123.366 121.300 -0.417 0.000 2.313 304 W HA 0.482 5.144 4.660 0.002 0.000 0.315 304 W C 0.841 177.088 176.519 -0.454 0.000 0.917 304 W CA -1.013 56.087 57.345 -0.408 0.000 1.626 304 W CB 0.357 29.465 29.460 -0.587 0.000 1.574 304 W HN 0.002 nan 8.180 nan 0.000 0.395 305 K N 0.905 121.256 120.400 -0.082 0.000 2.283 305 K HA -0.151 4.171 4.320 0.003 0.000 0.202 305 K C 1.615 178.199 176.600 -0.027 0.000 1.048 305 K CA 1.232 57.501 56.287 -0.031 0.000 0.948 305 K CB -0.191 32.324 32.500 0.025 0.000 0.742 305 K HN 0.545 nan 8.250 nan 0.000 0.458 306 F N -0.709 119.205 119.950 -0.060 0.000 2.365 306 F HA -0.034 4.494 4.527 0.002 0.000 0.300 306 F C 0.512 176.226 175.800 -0.143 0.000 1.090 306 F CA -0.118 57.790 58.000 -0.154 0.000 1.408 306 F CB -0.923 37.915 39.000 -0.270 0.000 1.060 306 F HN -0.181 nan 8.300 nan 0.000 0.534 307 Y N 2.113 122.053 120.300 -0.600 0.000 2.425 307 Y HA 0.058 4.609 4.550 0.002 0.000 0.331 307 Y C 0.854 176.711 175.900 -0.071 0.000 1.157 307 Y CA -0.530 57.370 58.100 -0.333 0.000 1.372 307 Y CB 0.444 38.693 38.460 -0.352 0.000 1.253 307 Y HN 0.057 nan 8.280 nan 0.000 0.536 308 D N 2.081 122.589 120.400 0.180 0.000 2.402 308 D HA 0.264 4.905 4.640 0.003 0.000 0.216 308 D C 0.686 177.090 176.300 0.174 0.000 1.128 308 D CA 0.425 54.432 54.000 0.011 0.000 0.833 308 D CB 0.822 41.609 40.800 -0.023 0.000 0.971 308 D HN 0.874 nan 8.370 nan 0.000 0.503 309 G N -0.283 108.728 108.800 0.353 0.000 2.441 309 G HA2 0.223 4.184 3.960 0.003 0.000 0.222 309 G HA3 0.223 4.184 3.960 0.003 0.000 0.222 309 G C -1.941 173.075 174.900 0.195 0.000 1.254 309 G CA -0.176 45.138 45.100 0.357 0.000 0.959 309 G HN 0.101 nan 8.290 nan 0.000 0.474 310 V N 0.349 120.364 119.914 0.169 0.000 2.932 310 V HA 0.697 4.818 4.120 0.003 0.000 0.307 310 V C -1.921 174.287 176.094 0.190 0.000 1.147 310 V CA -0.317 62.058 62.300 0.125 0.000 0.951 310 V CB 2.088 33.960 31.823 0.082 0.000 1.031 310 V HN 1.056 nan 8.190 nan 0.000 0.426 311 D N 5.342 125.868 120.400 0.210 0.000 2.391 311 D HA 0.481 5.123 4.640 0.003 0.000 0.245 311 D C -0.821 175.667 176.300 0.314 0.000 1.069 311 D CA -0.397 53.774 54.000 0.286 0.000 0.831 311 D CB 1.279 42.261 40.800 0.303 0.000 1.204 311 D HN 0.373 nan 8.370 nan 0.000 0.503 312 I N 3.579 124.324 120.570 0.292 0.000 2.312 312 I HA 0.228 4.399 4.170 0.003 0.000 0.290 312 I C -0.429 175.824 176.117 0.228 0.000 1.008 312 I CA -0.517 60.937 61.300 0.256 0.000 1.226 312 I CB 1.201 39.279 38.000 0.130 0.000 1.371 312 I HN 0.379 nan 8.210 nan 0.000 0.468 313 D N 6.524 127.068 120.400 0.239 0.000 2.551 313 D HA 0.074 4.715 4.640 0.003 0.000 0.294 313 D C -0.433 175.883 176.300 0.026 0.000 1.201 313 D CA -0.176 53.939 54.000 0.190 0.000 0.941 313 D CB 0.336 41.329 40.800 0.321 0.000 0.995 313 D HN 0.343 nan 8.370 nan 0.000 0.502 314 W N 2.330 123.364 121.300 -0.444 0.000 2.387 314 W HA 0.276 4.938 4.660 0.002 0.000 0.310 314 W C -0.425 175.802 176.519 -0.486 0.000 1.181 314 W CA -0.935 55.975 57.345 -0.725 0.000 1.333 314 W CB 0.239 29.039 29.460 -1.100 0.000 1.286 314 W HN 0.103 nan 8.180 nan 0.000 0.455 315 E N 6.604 126.671 120.200 -0.221 0.000 2.256 315 E HA 0.321 4.673 4.350 0.003 0.000 0.243 315 E C -1.361 174.955 176.600 -0.473 0.000 0.925 315 E CA -0.339 55.445 56.400 -1.027 0.000 0.748 315 E CB 0.784 29.763 29.700 -1.201 0.000 1.206 315 E HN 0.139 nan 8.360 nan 0.000 0.428 316 F N 1.399 121.382 119.950 0.055 0.000 2.613 316 F HA 0.354 4.883 4.527 0.002 0.000 0.310 316 F C -2.393 173.007 175.800 -0.666 0.000 1.085 316 F CA -2.788 55.028 58.000 -0.308 0.000 0.945 316 F CB 1.582 40.478 39.000 -0.174 0.000 1.298 316 F HN 0.143 nan 8.300 nan 0.000 0.455 317 P HA 0.194 nan 4.420 nan 0.000 0.263 317 P C 0.653 177.738 177.300 -0.357 0.000 1.195 317 P CA 1.312 63.739 63.100 -1.123 0.000 0.762 317 P CB 0.477 31.422 31.700 -1.258 0.000 0.799 318 G N 2.007 110.749 108.800 -0.096 0.000 2.241 318 G HA2 0.042 4.003 3.960 0.003 0.000 0.244 318 G HA3 0.042 4.003 3.960 0.003 0.000 0.244 318 G C 0.521 175.455 174.900 0.057 0.000 0.998 318 G CA 0.143 45.232 45.100 -0.019 0.000 0.621 318 G HN 1.036 nan 8.290 nan 0.000 0.519 319 G N -1.453 107.455 108.800 0.179 0.000 2.500 319 G HA2 0.502 4.464 3.960 0.003 0.000 0.209 319 G HA3 0.502 4.464 3.960 0.003 0.000 0.209 319 G C 1.180 176.184 174.900 0.173 0.000 1.283 319 G CA 1.366 46.567 45.100 0.168 0.000 0.960 319 G HN 2.500 nan 8.290 nan 0.000 0.528 320 G N -1.614 107.255 108.800 0.116 0.000 2.157 320 G HA2 0.290 4.251 3.960 0.003 0.000 0.248 320 G HA3 0.290 4.251 3.960 0.003 0.000 0.248 320 G C 1.617 176.705 174.900 0.313 0.000 0.979 320 G CA 1.179 46.360 45.100 0.136 0.000 0.650 320 G HN 2.329 nan 8.290 nan 0.000 0.529 321 G N -0.831 108.108 108.800 0.233 0.000 2.630 321 G HA2 0.707 4.669 3.960 0.003 0.000 0.223 321 G HA3 0.707 4.669 3.960 0.003 0.000 0.223 321 G C 1.451 176.013 174.900 -0.564 0.000 1.434 321 G CA 1.060 46.076 45.100 -0.140 0.000 1.057 321 G HN 1.197 nan 8.290 nan 0.000 0.570 322 A N -0.735 121.370 122.820 -1.191 0.000 1.930 322 A HA 0.430 4.752 4.320 0.003 0.000 0.217 322 A C 1.774 179.151 177.584 -0.344 0.000 1.175 322 A CA 1.770 53.271 52.037 -0.893 0.000 0.627 322 A CB -0.737 17.578 19.000 -1.141 0.000 0.815 322 A HN 1.409 nan 8.150 nan 0.000 0.443 323 A N -0.263 122.389 122.820 -0.280 0.000 2.343 323 A HA 0.590 4.912 4.320 0.003 0.000 0.305 323 A C 1.276 178.757 177.584 -0.171 0.000 1.308 323 A CA 0.301 52.225 52.037 -0.188 0.000 0.949 323 A CB 0.041 18.934 19.000 -0.178 0.000 1.148 323 A HN 0.983 nan 8.150 nan 0.000 0.545 324 A N 2.466 125.217 122.820 -0.116 0.000 2.019 324 A HA -0.104 4.217 4.320 0.003 0.000 0.219 324 A C 1.474 178.995 177.584 -0.105 0.000 1.164 324 A CA 1.644 53.630 52.037 -0.084 0.000 0.644 324 A CB -0.225 18.747 19.000 -0.045 0.000 0.805 324 A HN 0.811 nan 8.150 nan 0.000 0.449 325 D N -0.873 119.450 120.400 -0.129 0.000 2.339 325 D HA 0.086 4.728 4.640 0.003 0.000 0.217 325 D C 0.355 176.542 176.300 -0.188 0.000 1.050 325 D CA 0.292 54.217 54.000 -0.126 0.000 0.856 325 D CB 0.087 40.829 40.800 -0.097 0.000 0.922 325 D HN 0.335 nan 8.370 nan 0.000 0.518 326 K N -0.296 119.916 120.400 -0.313 0.000 2.340 326 K HA 0.641 4.963 4.320 0.003 0.000 0.244 326 K C -0.312 175.938 176.600 -0.584 0.000 0.973 326 K CA -0.718 55.233 56.287 -0.561 0.000 0.828 326 K CB 2.520 34.433 32.500 -0.979 0.000 1.226 326 K HN 0.105 nan 8.250 nan 0.000 0.437 327 G N 1.728 110.245 108.800 -0.472 0.000 2.931 327 G HA2 -0.028 3.934 3.960 0.003 0.000 0.675 327 G HA3 -0.028 3.934 3.960 0.003 0.000 0.675 327 G C -1.937 172.986 174.900 0.037 0.000 1.339 327 G CA -0.891 44.179 45.100 -0.050 0.000 0.866 327 G HN 0.551 nan 8.290 nan 0.000 0.616 328 D N 3.281 123.760 120.400 0.132 0.000 2.440 328 D HA 0.519 5.160 4.640 0.003 0.000 0.252 328 D C -1.494 174.837 176.300 0.051 0.000 1.180 328 D CA -1.966 52.085 54.000 0.084 0.000 0.894 328 D CB 2.279 43.150 40.800 0.119 0.000 1.111 328 D HN 0.047 nan 8.370 nan 0.000 0.544 329 P HA -0.084 nan 4.420 nan 0.000 0.222 329 P C 1.374 178.661 177.300 -0.021 0.000 1.147 329 P CA 0.458 63.545 63.100 -0.022 0.000 0.790 329 P CB 0.686 32.371 31.700 -0.025 0.000 0.780 330 V N -0.546 119.370 119.914 0.002 0.000 2.500 330 V HA -0.005 4.116 4.120 0.003 0.000 0.243 330 V C 1.776 177.880 176.094 0.018 0.000 1.039 330 V CA 1.556 63.859 62.300 0.005 0.000 1.053 330 V CB -0.650 31.180 31.823 0.012 0.000 0.695 330 V HN 0.121 nan 8.190 nan 0.000 0.463 331 N N -0.506 118.221 118.700 0.045 0.000 2.282 331 N HA -0.004 4.738 4.740 0.003 0.000 0.185 331 N C 1.088 176.670 175.510 0.120 0.000 1.099 331 N CA 0.391 53.486 53.050 0.075 0.000 0.878 331 N CB 0.324 38.862 38.487 0.084 0.000 0.993 331 N HN 0.373 nan 8.380 nan 0.000 0.481 332 D N 0.726 121.195 120.400 0.115 0.000 2.123 332 D HA -0.022 4.619 4.640 0.003 0.000 0.200 332 D C 1.971 178.288 176.300 0.029 0.000 0.976 332 D CA 0.873 54.970 54.000 0.162 0.000 0.831 332 D CB -0.370 40.466 40.800 0.060 0.000 0.974 332 D HN 0.237 nan 8.370 nan 0.000 0.469 333 G N 1.623 110.371 108.800 -0.087 0.000 2.480 333 G HA2 -0.200 3.762 3.960 0.003 0.000 0.216 333 G HA3 -0.200 3.762 3.960 0.003 0.000 0.216 333 G C -0.722 174.185 174.900 0.012 0.000 1.200 333 G CA 0.591 45.607 45.100 -0.141 0.000 0.782 333 G HN 0.288 nan 8.290 nan 0.000 0.554 334 P HA -0.075 nan 4.420 nan 0.000 0.216 334 P C 2.166 179.546 177.300 0.133 0.000 1.153 334 P CA 2.056 65.202 63.100 0.077 0.000 0.858 334 P CB -0.166 31.568 31.700 0.058 0.000 0.789 335 A N -1.611 121.322 122.820 0.187 0.000 1.933 335 A HA -0.230 4.091 4.320 0.003 0.000 0.218 335 A C 2.282 180.073 177.584 0.346 0.000 1.175 335 A CA 1.447 53.639 52.037 0.258 0.000 0.628 335 A CB -1.853 17.351 19.000 0.341 0.000 0.814 335 A HN 0.180 nan 8.150 nan 0.000 0.444 336 Y N 0.437 120.887 120.300 0.250 0.000 2.163 336 Y HA -0.153 4.398 4.550 0.002 0.000 0.288 336 Y C 1.957 177.937 175.900 0.133 0.000 1.136 336 Y CA 1.781 60.023 58.100 0.236 0.000 1.147 336 Y CB -0.268 38.193 38.460 0.001 0.000 0.987 336 Y HN 0.258 nan 8.280 nan 0.000 0.509 337 I N 0.256 121.009 120.570 0.306 0.000 2.179 337 I HA -0.335 3.836 4.170 0.003 0.000 0.242 337 I C 2.700 178.866 176.117 0.081 0.000 1.088 337 I CA 1.348 62.779 61.300 0.218 0.000 1.357 337 I CB -0.830 37.288 38.000 0.198 0.000 1.051 337 I HN 0.322 nan 8.210 nan 0.000 0.409 338 A N 0.681 123.539 122.820 0.063 0.000 1.908 338 A HA -0.231 4.091 4.320 0.003 0.000 0.218 338 A C 2.276 179.822 177.584 -0.063 0.000 1.181 338 A CA 1.731 53.757 52.037 -0.018 0.000 0.627 338 A CB -0.889 18.120 19.000 0.016 0.000 0.818 338 A HN 0.400 nan 8.150 nan 0.000 0.445 339 L N -0.925 120.301 121.223 0.005 0.000 2.042 339 L HA -0.182 4.159 4.340 0.003 0.000 0.210 339 L C 2.347 179.185 176.870 -0.053 0.000 1.076 339 L CA 2.124 56.974 54.840 0.016 0.000 0.749 339 L CB -0.473 41.666 42.059 0.133 0.000 0.893 339 L HN 0.306 nan 8.230 nan 0.000 0.432 340 M N -0.768 118.764 119.600 -0.112 0.000 2.117 340 M HA -0.182 4.299 4.480 0.003 0.000 0.262 340 M C 2.456 178.606 176.300 -0.250 0.000 1.065 340 M CA 1.643 56.884 55.300 -0.099 0.000 1.114 340 M CB -1.332 31.273 32.600 0.009 0.000 1.361 340 M HN 0.344 nan 8.290 nan 0.000 0.408 341 R N 0.597 120.728 120.500 -0.614 0.000 2.083 341 R HA -0.182 4.159 4.340 0.003 0.000 0.237 341 R C 1.938 177.973 176.300 -0.442 0.000 1.137 341 R CA 1.956 57.409 56.100 -1.079 0.000 0.951 341 R CB -0.061 29.599 30.300 -1.068 0.000 0.851 341 R HN 0.417 nan 8.270 nan 0.000 0.434 342 E N 0.206 120.249 120.200 -0.262 0.000 2.106 342 E HA -0.144 4.207 4.350 0.003 0.000 0.192 342 E C 2.054 178.590 176.600 -0.106 0.000 0.984 342 E CA 1.166 57.476 56.400 -0.150 0.000 0.806 342 E CB -0.013 29.620 29.700 -0.110 0.000 0.750 342 E HN 0.335 nan 8.360 nan 0.000 0.458 343 L N 0.546 121.723 121.223 -0.077 0.000 2.056 343 L HA -0.166 4.176 4.340 0.003 0.000 0.207 343 L C 2.572 179.416 176.870 -0.044 0.000 1.078 343 L CA 0.765 55.581 54.840 -0.041 0.000 0.749 343 L CB -0.192 41.879 42.059 0.020 0.000 0.901 343 L HN 0.051 nan 8.230 nan 0.000 0.433 344 R N 0.264 120.737 120.500 -0.044 0.000 2.081 344 R HA -0.109 4.232 4.340 0.003 0.000 0.235 344 R C 2.033 178.322 176.300 -0.018 0.000 1.131 344 R CA 1.645 57.745 56.100 -0.000 0.000 0.960 344 R CB -1.067 29.272 30.300 0.065 0.000 0.856 344 R HN 0.122 nan 8.270 nan 0.000 0.436 345 V N 1.360 121.241 119.914 -0.055 0.000 2.282 345 V HA -0.308 3.813 4.120 0.003 0.000 0.249 345 V C 2.562 178.624 176.094 -0.055 0.000 1.057 345 V CA 2.228 64.499 62.300 -0.048 0.000 1.032 345 V CB -0.626 31.158 31.823 -0.066 0.000 0.645 345 V HN 0.419 nan 8.190 nan 0.000 0.447 346 M N -0.481 119.074 119.600 -0.075 0.000 2.117 346 M HA -0.161 4.321 4.480 0.003 0.000 0.262 346 M C 2.108 178.334 176.300 -0.123 0.000 1.065 346 M CA 2.072 57.313 55.300 -0.097 0.000 1.114 346 M CB -0.655 31.878 32.600 -0.111 0.000 1.361 346 M HN 0.307 nan 8.290 nan 0.000 0.408 347 L N -0.050 121.107 121.223 -0.110 0.000 2.141 347 L HA -0.213 4.128 4.340 0.003 0.000 0.209 347 L C 1.977 178.801 176.870 -0.077 0.000 1.094 347 L CA 0.909 55.662 54.840 -0.145 0.000 0.763 347 L CB -0.877 41.155 42.059 -0.045 0.000 0.908 347 L HN 0.228 nan 8.230 nan 0.000 0.437 348 D N 0.236 120.621 120.400 -0.025 0.000 2.117 348 D HA -0.182 4.460 4.640 0.003 0.000 0.197 348 D C 2.079 178.370 176.300 -0.014 0.000 0.987 348 D CA 1.096 55.099 54.000 0.004 0.000 0.829 348 D CB -0.020 40.788 40.800 0.012 0.000 0.961 348 D HN 0.376 nan 8.370 nan 0.000 0.460 349 E N 0.228 120.401 120.200 -0.045 0.000 2.058 349 E HA -0.133 4.218 4.350 0.003 0.000 0.194 349 E C 2.353 178.916 176.600 -0.062 0.000 0.997 349 E CA 0.513 56.882 56.400 -0.050 0.000 0.801 349 E CB -0.099 29.562 29.700 -0.065 0.000 0.746 349 E HN 0.262 nan 8.360 nan 0.000 0.450 350 L N 0.886 122.031 121.223 -0.130 0.000 2.083 350 L HA -0.201 4.140 4.340 0.003 0.000 0.209 350 L C 2.357 179.231 176.870 0.006 0.000 1.083 350 L CA 1.182 55.918 54.840 -0.173 0.000 0.752 350 L CB -0.344 41.379 42.059 -0.560 0.000 0.899 350 L HN 0.168 nan 8.230 nan 0.000 0.433 351 E N 0.062 120.304 120.200 0.069 0.000 2.077 351 E HA -0.227 4.124 4.350 0.003 0.000 0.193 351 E C 2.285 178.939 176.600 0.090 0.000 0.989 351 E CA 1.175 57.673 56.400 0.163 0.000 0.800 351 E CB -0.147 29.644 29.700 0.152 0.000 0.746 351 E HN 0.503 nan 8.360 nan 0.000 0.452 352 A N 1.357 124.205 122.820 0.047 0.000 1.933 352 A HA -0.231 4.091 4.320 0.003 0.000 0.218 352 A C 1.876 179.477 177.584 0.029 0.000 1.175 352 A CA 1.498 53.553 52.037 0.031 0.000 0.628 352 A CB -0.337 18.672 19.000 0.014 0.000 0.814 352 A HN 0.160 nan 8.150 nan 0.000 0.444 353 E N -1.076 119.138 120.200 0.024 0.000 2.216 353 E HA -0.080 4.272 4.350 0.003 0.000 0.192 353 E C 1.969 178.594 176.600 0.042 0.000 0.988 353 E CA 1.451 57.863 56.400 0.020 0.000 0.834 353 E CB -0.011 29.688 29.700 -0.002 0.000 0.772 353 E HN 0.837 nan 8.360 nan 0.000 0.479 354 T N -4.568 110.031 114.554 0.075 0.000 2.969 354 T HA 0.287 4.639 4.350 0.003 0.000 0.250 354 T C 1.645 176.392 174.700 0.078 0.000 1.021 354 T CA 0.353 62.509 62.100 0.093 0.000 1.003 354 T CB 0.838 69.805 68.868 0.164 0.000 1.040 354 T HN 0.212 nan 8.240 nan 0.000 0.492 355 G N 2.003 110.850 108.800 0.078 0.000 2.184 355 G HA2 -0.272 3.689 3.960 0.003 0.000 0.264 355 G HA3 -0.272 3.689 3.960 0.003 0.000 0.264 355 G C 0.216 175.149 174.900 0.054 0.000 0.975 355 G CA 0.179 45.314 45.100 0.058 0.000 0.642 355 G HN 0.708 nan 8.290 nan 0.000 0.536 356 R N 0.043 120.588 120.500 0.075 0.000 2.543 356 R HA 0.590 4.932 4.340 0.003 0.000 0.268 356 R C -0.065 176.248 176.300 0.022 0.000 1.067 356 R CA 0.046 56.146 56.100 -0.000 0.000 1.142 356 R CB 0.579 30.816 30.300 -0.105 0.000 1.110 356 R HN 0.143 nan 8.270 nan 0.000 0.549 357 T N 1.583 116.093 114.554 -0.073 0.000 2.795 357 T HA 0.343 4.695 4.350 0.003 0.000 0.282 357 T C -0.973 173.647 174.700 -0.134 0.000 0.980 357 T CA -0.337 61.754 62.100 -0.014 0.000 1.012 357 T CB 0.368 69.235 68.868 -0.000 0.000 0.936 357 T HN 0.271 nan 8.240 nan 0.000 0.457 358 Y N 1.183 121.511 120.300 0.045 0.000 2.409 358 Y HA 0.432 4.983 4.550 0.003 0.000 0.339 358 Y C 0.813 176.755 175.900 0.070 0.000 1.033 358 Y CA -0.977 57.158 58.100 0.058 0.000 1.094 358 Y CB 1.527 40.014 38.460 0.045 0.000 1.210 358 Y HN 0.581 nan 8.280 nan 0.000 0.456 359 E N 2.382 122.727 120.200 0.242 0.000 2.202 359 E HA 0.471 4.822 4.350 0.003 0.000 0.272 359 E C -1.650 175.071 176.600 0.202 0.000 0.951 359 E CA -1.110 55.412 56.400 0.203 0.000 0.813 359 E CB 2.313 32.169 29.700 0.261 0.000 1.151 359 E HN 0.310 nan 8.360 nan 0.000 0.398 360 L N 2.283 123.594 121.223 0.146 0.000 2.349 360 L HA 0.462 4.804 4.340 0.003 0.000 0.278 360 L C -0.667 176.281 176.870 0.130 0.000 0.996 360 L CA 0.007 54.931 54.840 0.139 0.000 0.825 360 L CB 1.552 43.675 42.059 0.108 0.000 1.243 360 L HN 0.690 nan 8.230 nan 0.000 0.412 361 T N 0.771 115.434 114.554 0.183 0.000 2.838 361 T HA 0.851 5.202 4.350 0.003 0.000 0.292 361 T C -0.676 174.165 174.700 0.235 0.000 1.113 361 T CA -0.744 61.466 62.100 0.183 0.000 1.008 361 T CB 1.654 70.701 68.868 0.299 0.000 1.259 361 T HN 0.675 nan 8.240 nan 0.000 0.520 362 S N -0.601 115.249 115.700 0.249 0.000 2.543 362 S HA 0.670 5.142 4.470 0.003 0.000 0.271 362 S C -1.109 173.694 174.600 0.338 0.000 1.148 362 S CA -0.441 57.946 58.200 0.311 0.000 0.914 362 S CB 1.051 64.453 63.200 0.336 0.000 1.096 362 S HN 1.342 nan 8.310 nan 0.000 0.471 363 A N 4.222 127.261 122.820 0.364 0.000 2.289 363 A HA 0.768 5.090 4.320 0.003 0.000 0.298 363 A C -0.041 177.675 177.584 0.221 0.000 1.208 363 A CA -0.637 51.579 52.037 0.298 0.000 0.845 363 A CB -0.249 18.943 19.000 0.320 0.000 1.125 363 A HN 1.140 nan 8.150 nan 0.000 0.517 364 I N -0.107 120.560 120.570 0.161 0.000 2.785 364 I HA 0.847 5.019 4.170 0.003 0.000 0.302 364 I C 0.381 176.574 176.117 0.127 0.000 1.069 364 I CA -1.046 60.334 61.300 0.133 0.000 1.045 364 I CB 2.090 40.075 38.000 -0.025 0.000 1.236 364 I HN 0.595 nan 8.210 nan 0.000 0.429 365 G N 2.257 111.182 108.800 0.208 0.000 2.491 365 G HA2 0.405 4.366 3.960 0.003 0.000 0.242 365 G HA3 0.405 4.366 3.960 0.003 0.000 0.242 365 G C 0.533 175.333 174.900 -0.168 0.000 1.266 365 G CA 0.007 45.090 45.100 -0.027 0.000 0.844 365 G HN 1.221 nan 8.290 nan 0.000 0.571 366 V N 0.102 119.894 119.914 -0.204 0.000 3.477 366 V HA 0.463 4.584 4.120 0.003 0.000 0.297 366 V C 1.128 177.027 176.094 -0.325 0.000 1.433 366 V CA 0.330 62.516 62.300 -0.191 0.000 1.052 366 V CB -0.294 31.487 31.823 -0.069 0.000 0.895 366 V HN 0.812 nan 8.190 nan 0.000 0.438 367 G N 0.517 108.967 108.800 -0.584 0.000 2.432 367 G HA2 0.163 4.125 3.960 0.003 0.000 0.239 367 G HA3 0.163 4.125 3.960 0.003 0.000 0.239 367 G C 0.456 175.154 174.900 -0.335 0.000 1.291 367 G CA 0.432 45.041 45.100 -0.819 0.000 0.863 367 G HN 0.750 nan 8.290 nan 0.000 0.560 368 Y N 0.276 120.501 120.300 -0.126 0.000 2.193 368 Y HA -0.247 4.304 4.550 0.002 0.000 0.285 368 Y C 2.054 177.929 175.900 -0.041 0.000 1.166 368 Y CA 1.896 59.966 58.100 -0.050 0.000 1.181 368 Y CB -0.168 38.296 38.460 0.006 0.000 0.976 368 Y HN 0.497 nan 8.280 nan 0.000 0.520 369 D N -0.017 119.732 120.400 -1.085 0.000 2.277 369 D HA -0.120 4.521 4.640 0.003 0.000 0.208 369 D C 1.309 177.362 176.300 -0.412 0.000 0.962 369 D CA 0.707 54.218 54.000 -0.815 0.000 0.865 369 D CB -0.164 40.134 40.800 -0.837 0.000 0.939 369 D HN 0.374 nan 8.370 nan 0.000 0.510 370 K N 0.737 120.901 120.400 -0.394 0.000 2.067 370 K HA 0.140 4.461 4.320 0.003 0.000 0.203 370 K C 2.495 178.980 176.600 -0.191 0.000 1.048 370 K CA 0.149 56.228 56.287 -0.346 0.000 0.954 370 K CB -0.168 32.027 32.500 -0.509 0.000 0.737 370 K HN 0.272 nan 8.250 nan 0.000 0.444 371 I N 2.305 122.802 120.570 -0.122 0.000 2.315 371 I HA -0.256 3.915 4.170 0.003 0.000 0.248 371 I C 2.429 178.560 176.117 0.024 0.000 1.117 371 I CA 1.340 62.670 61.300 0.049 0.000 1.404 371 I CB -0.398 37.613 38.000 0.020 0.000 1.071 371 I HN 0.300 nan 8.210 nan 0.000 0.419 372 E N 0.580 120.756 120.200 -0.039 0.000 2.338 372 E HA -0.231 4.120 4.350 0.003 0.000 0.197 372 E C 0.864 177.409 176.600 -0.092 0.000 1.007 372 E CA 1.177 57.556 56.400 -0.035 0.000 0.849 372 E CB -0.249 29.452 29.700 0.002 0.000 0.774 372 E HN 0.426 nan 8.360 nan 0.000 0.506 373 D N 0.751 121.062 120.400 -0.149 0.000 2.349 373 D HA 0.067 4.709 4.640 0.003 0.000 0.224 373 D C -0.303 175.825 176.300 -0.287 0.000 1.029 373 D CA 0.364 54.249 54.000 -0.191 0.000 0.879 373 D CB 0.729 41.406 40.800 -0.205 0.000 0.906 373 D HN 0.020 nan 8.370 nan 0.000 0.528 374 V N 0.770 120.455 119.914 -0.381 0.000 2.686 374 V HA 0.145 4.267 4.120 0.003 0.000 0.306 374 V C -0.519 175.281 176.094 -0.491 0.000 1.065 374 V CA -1.189 60.741 62.300 -0.618 0.000 0.894 374 V CB 2.496 33.511 31.823 -1.346 0.000 1.004 374 V HN -0.210 nan 8.190 nan 0.000 0.424 375 D N 2.417 122.627 120.400 -0.316 0.000 2.435 375 D HA 0.188 4.830 4.640 0.003 0.000 0.230 375 D C 0.383 176.589 176.300 -0.157 0.000 1.215 375 D CA 0.076 53.981 54.000 -0.160 0.000 0.947 375 D CB 0.479 41.239 40.800 -0.065 0.000 1.048 375 D HN 0.494 nan 8.370 nan 0.000 0.512 376 Y N 2.208 122.494 120.300 -0.024 0.000 2.439 376 Y HA 0.015 4.567 4.550 0.003 0.000 0.292 376 Y C 2.355 178.265 175.900 0.016 0.000 1.130 376 Y CA 0.832 58.934 58.100 0.004 0.000 1.254 376 Y CB -0.160 38.285 38.460 -0.025 0.000 1.000 376 Y HN 0.545 nan 8.280 nan 0.000 0.554 377 A N -0.159 122.737 122.820 0.127 0.000 1.933 377 A HA -0.217 4.105 4.320 0.003 0.000 0.218 377 A C 2.039 179.637 177.584 0.023 0.000 1.175 377 A CA 2.017 54.089 52.037 0.059 0.000 0.628 377 A CB -0.620 18.400 19.000 0.033 0.000 0.814 377 A HN 0.374 nan 8.150 nan 0.000 0.444 378 D N -0.101 120.317 120.400 0.030 0.000 2.084 378 D HA -0.020 4.621 4.640 0.003 0.000 0.196 378 D C 2.186 178.523 176.300 0.061 0.000 0.985 378 D CA 1.619 55.633 54.000 0.024 0.000 0.826 378 D CB -0.306 40.526 40.800 0.053 0.000 0.978 378 D HN 0.291 nan 8.370 nan 0.000 0.456 379 A N 0.336 123.250 122.820 0.158 0.000 1.902 379 A HA -0.118 4.204 4.320 0.003 0.000 0.217 379 A C 2.481 180.207 177.584 0.236 0.000 1.181 379 A CA 1.515 53.730 52.037 0.295 0.000 0.623 379 A CB -0.890 18.359 19.000 0.415 0.000 0.818 379 A HN 0.235 nan 8.150 nan 0.000 0.443 380 V N 1.215 121.221 119.914 0.152 0.000 2.970 380 V HA -0.227 3.895 4.120 0.003 0.000 0.260 380 V C 2.600 178.668 176.094 -0.042 0.000 1.100 380 V CA 2.062 64.413 62.300 0.085 0.000 1.122 380 V CB -0.704 31.167 31.823 0.080 0.000 0.721 380 V HN 0.900 nan 8.190 nan 0.000 0.483 381 Q N -1.106 118.586 119.800 -0.180 0.000 2.226 381 Q HA -0.234 4.108 4.340 0.003 0.000 0.204 381 Q C 1.594 177.392 176.000 -0.337 0.000 0.975 381 Q CA 2.242 57.849 55.803 -0.326 0.000 0.866 381 Q CB -0.521 27.919 28.738 -0.497 0.000 0.915 381 Q HN 0.751 nan 8.270 nan 0.000 0.440 382 Y N 0.170 120.479 120.300 0.016 0.000 2.482 382 Y HA 0.314 4.866 4.550 0.003 0.000 0.270 382 Y C 0.815 176.714 175.900 -0.001 0.000 1.152 382 Y CA -0.480 57.625 58.100 0.009 0.000 1.292 382 Y CB 0.461 38.931 38.460 0.016 0.000 1.070 382 Y HN 0.045 nan 8.280 nan 0.000 0.528 383 M N -0.519 119.135 119.600 0.091 0.000 2.578 383 M HA 0.231 4.713 4.480 0.003 0.000 0.321 383 M C -0.183 176.063 176.300 -0.091 0.000 1.182 383 M CA -0.321 55.001 55.300 0.036 0.000 0.965 383 M CB 1.703 34.343 32.600 0.067 0.000 1.694 383 M HN -0.037 nan 8.290 nan 0.000 0.461 384 D N -0.157 120.141 120.400 -0.169 0.000 2.149 384 D HA 0.047 4.688 4.640 0.003 0.000 0.206 384 D C -0.811 174.997 176.300 -0.820 0.000 0.967 384 D CA 1.564 55.268 54.000 -0.493 0.000 0.848 384 D CB 0.328 40.852 40.800 -0.460 0.000 0.998 384 D HN 0.398 nan 8.370 nan 0.000 0.474 385 Y N -0.790 119.406 120.300 -0.173 0.000 2.534 385 Y HA 0.481 5.033 4.550 0.002 0.000 0.345 385 Y C -0.840 174.817 175.900 -0.406 0.000 1.031 385 Y CA -1.094 56.782 58.100 -0.372 0.000 1.022 385 Y CB 1.979 40.022 38.460 -0.694 0.000 1.292 385 Y HN -0.298 nan 8.280 nan 0.000 0.459 386 I N 3.154 123.595 120.570 -0.215 0.000 2.355 386 I HA 0.264 4.436 4.170 0.003 0.000 0.288 386 I C -1.221 174.700 176.117 -0.326 0.000 0.999 386 I CA -0.549 60.627 61.300 -0.206 0.000 1.163 386 I CB 0.814 38.740 38.000 -0.124 0.000 1.316 386 I HN 0.426 nan 8.210 nan 0.000 0.454 387 F N 5.628 125.494 119.950 -0.140 0.000 2.423 387 F HA 0.367 4.896 4.527 0.002 0.000 0.356 387 F C 0.981 176.705 175.800 -0.126 0.000 1.170 387 F CA -0.560 57.169 58.000 -0.452 0.000 1.163 387 F CB 0.500 38.911 39.000 -0.981 0.000 1.318 387 F HN 0.442 nan 8.300 nan 0.000 0.569 388 A N 5.625 128.605 122.820 0.267 0.000 2.438 388 A HA 0.309 4.631 4.320 0.003 0.000 0.280 388 A C 0.507 178.265 177.584 0.290 0.000 1.160 388 A CA -0.470 51.690 52.037 0.204 0.000 0.821 388 A CB -0.215 18.858 19.000 0.122 0.000 1.101 388 A HN 0.745 nan 8.150 nan 0.000 0.515 389 M N 4.017 123.655 119.600 0.063 0.000 3.254 389 M HA 0.035 4.517 4.480 0.003 0.000 0.257 389 M C 0.653 176.516 176.300 -0.728 0.000 1.490 389 M CA 0.209 55.241 55.300 -0.446 0.000 1.620 389 M CB -0.721 31.683 32.600 -0.327 0.000 1.157 389 M HN 0.746 nan 8.290 nan 0.000 0.541 390 T N 0.045 114.256 114.554 -0.572 0.000 3.843 390 T HA 0.319 4.671 4.350 0.003 0.000 0.227 390 T C -0.548 173.776 174.700 -0.626 0.000 1.043 390 T CA -0.313 61.620 62.100 -0.278 0.000 1.012 390 T CB -1.006 67.878 68.868 0.028 0.000 1.279 390 T HN 0.536 nan 8.240 nan 0.000 0.730 391 Y N -2.938 116.941 120.300 -0.701 0.000 2.764 391 Y HA 0.548 5.100 4.550 0.002 0.000 0.331 391 Y C -0.381 175.200 175.900 -0.532 0.000 1.280 391 Y CA -1.939 55.731 58.100 -0.718 0.000 1.065 391 Y CB -0.020 38.277 38.460 -0.271 0.000 1.319 391 Y HN 0.117 nan 8.280 nan 0.000 0.453 392 D N -0.215 120.240 120.400 0.093 0.000 2.837 392 D HA -0.191 4.451 4.640 0.003 0.000 0.230 392 D C 0.344 176.917 176.300 0.455 0.000 1.152 392 D CA 1.074 55.280 54.000 0.343 0.000 0.736 392 D CB -1.305 39.699 40.800 0.341 0.000 1.084 392 D HN 0.493 nan 8.370 nan 0.000 0.429 393 F N -0.633 119.598 119.950 0.469 0.000 2.206 393 F HA 0.033 4.562 4.527 0.002 0.000 0.298 393 F C 1.115 177.113 175.800 0.330 0.000 1.090 393 F CA 0.749 59.036 58.000 0.479 0.000 1.323 393 F CB -0.248 39.052 39.000 0.499 0.000 1.028 393 F HN 0.060 nan 8.300 nan 0.000 0.492 394 Y N -1.505 119.144 120.300 0.582 0.000 2.581 394 Y HA 0.659 5.210 4.550 0.002 0.000 0.345 394 Y C 0.484 176.266 175.900 -0.196 0.000 1.036 394 Y CA -1.095 57.199 58.100 0.323 0.000 1.042 394 Y CB 1.947 40.593 38.460 0.311 0.000 1.289 394 Y HN -0.083 nan 8.280 nan 0.000 0.471 395 G N -0.719 107.636 108.800 -0.742 0.000 2.430 395 G HA2 0.387 4.349 3.960 0.003 0.000 0.300 395 G HA3 0.387 4.349 3.960 0.003 0.000 0.300 395 G C 0.133 174.254 174.900 -1.299 0.000 1.330 395 G CA -0.213 44.034 45.100 -1.421 0.000 0.813 395 G HN 0.877 nan 8.290 nan 0.000 0.487 396 G N -0.725 107.449 108.800 -1.044 0.000 2.776 396 G HA2 0.129 4.091 3.960 0.003 0.000 0.209 396 G HA3 0.129 4.091 3.960 0.003 0.000 0.209 396 G C 1.225 176.026 174.900 -0.165 0.000 1.145 396 G CA 1.150 45.893 45.100 -0.594 0.000 0.791 396 G HN 0.775 nan 8.290 nan 0.000 0.530 397 W N 1.819 123.152 121.300 0.056 0.000 2.421 397 W HA 0.115 4.776 4.660 0.002 0.000 0.270 397 W C 0.585 177.183 176.519 0.131 0.000 1.233 397 W CA 0.281 57.674 57.345 0.080 0.000 1.226 397 W CB -0.573 28.923 29.460 0.061 0.000 1.121 397 W HN 0.286 nan 8.180 nan 0.000 0.579 398 N N -0.818 117.951 118.700 0.116 0.000 3.229 398 N HA 0.207 4.949 4.740 0.003 0.000 0.315 398 N C -0.220 175.414 175.510 0.207 0.000 1.520 398 N CA -0.816 52.348 53.050 0.189 0.000 0.769 398 N CB -0.064 38.564 38.487 0.236 0.000 1.766 398 N HN -0.187 nan 8.380 nan 0.000 0.618 399 N N -1.148 117.616 118.700 0.106 0.000 2.251 399 N HA 0.190 4.932 4.740 0.003 0.000 0.217 399 N C -0.900 174.447 175.510 -0.273 0.000 1.124 399 N CA 0.016 53.057 53.050 -0.015 0.000 0.843 399 N CB 0.386 38.867 38.487 -0.008 0.000 1.024 399 N HN 0.340 nan 8.380 nan 0.000 0.501 400 V N 3.197 122.983 119.914 -0.214 0.000 2.348 400 V HA 0.290 4.412 4.120 0.003 0.000 0.270 400 V C -2.091 173.594 176.094 -0.682 0.000 1.037 400 V CA -1.621 60.494 62.300 -0.309 0.000 0.872 400 V CB 1.204 33.017 31.823 -0.016 0.000 1.002 400 V HN -0.046 nan 8.190 nan 0.000 0.464 401 P HA 0.543 nan 4.420 nan 0.000 0.275 401 P C 0.190 176.663 177.300 -1.379 0.000 1.228 401 P CA 0.214 62.316 63.100 -1.663 0.000 0.786 401 P CB 1.114 31.991 31.700 -1.373 0.000 0.927 402 G N 0.216 108.232 108.800 -1.307 0.000 2.451 402 G HA2 0.265 4.226 3.960 0.003 0.000 0.292 402 G HA3 0.265 4.226 3.960 0.003 0.000 0.292 402 G C -1.924 172.498 174.900 -0.797 0.000 1.427 402 G CA -0.683 43.273 45.100 -1.906 0.000 0.792 402 G HN 0.526 nan 8.290 nan 0.000 0.498 403 H N 0.565 119.453 119.070 -0.304 0.000 2.742 403 H HA 0.261 4.819 4.556 0.003 0.000 0.302 403 H C 1.471 177.052 175.328 0.422 0.000 1.069 403 H CA 0.114 56.234 56.048 0.119 0.000 1.446 403 H CB 1.742 31.602 29.762 0.163 0.000 1.462 403 H HN 0.645 nan 8.280 nan 0.000 0.499 404 Q N 1.752 121.820 119.800 0.446 0.000 2.369 404 Q HA -0.069 4.272 4.340 0.003 0.000 0.206 404 Q C 1.011 177.087 176.000 0.127 0.000 0.963 404 Q CA 1.564 57.601 55.803 0.390 0.000 0.894 404 Q CB 0.546 29.404 28.738 0.199 0.000 0.965 404 Q HN 0.564 nan 8.270 nan 0.000 0.475 405 T N -0.984 113.682 114.554 0.186 0.000 3.488 405 T HA 0.503 4.854 4.350 0.003 0.000 0.312 405 T C -0.253 174.571 174.700 0.207 0.000 0.931 405 T CA 0.080 62.177 62.100 -0.005 0.000 0.982 405 T CB 0.006 68.821 68.868 -0.089 0.000 1.198 405 T HN 0.446 nan 8.240 nan 0.000 0.545 406 A N 1.120 124.155 122.820 0.359 0.000 2.520 406 A HA 0.491 4.813 4.320 0.003 0.000 0.235 406 A C 1.412 179.039 177.584 0.072 0.000 1.065 406 A CA -0.146 51.975 52.037 0.141 0.000 0.764 406 A CB 0.047 19.141 19.000 0.156 0.000 1.002 406 A HN 0.484 nan 8.150 nan 0.000 0.502 407 L N 1.861 122.990 121.223 -0.156 0.000 2.044 407 L HA 0.125 4.467 4.340 0.003 0.000 0.205 407 L C 0.525 177.057 176.870 -0.563 0.000 1.075 407 L CA 1.680 56.242 54.840 -0.464 0.000 0.747 407 L CB -0.634 41.022 42.059 -0.673 0.000 0.903 407 L HN 0.722 nan 8.230 nan 0.000 0.435 408 Y N -2.756 117.489 120.300 -0.092 0.000 2.730 408 Y HA 0.401 4.952 4.550 0.002 0.000 0.325 408 Y C 0.432 176.305 175.900 -0.045 0.000 1.132 408 Y CA -1.395 56.660 58.100 -0.077 0.000 1.206 408 Y CB 0.435 38.858 38.460 -0.061 0.000 1.390 408 Y HN -0.289 nan 8.280 nan 0.000 0.555 409 c N 1.908 120.590 118.600 0.137 0.000 2.593 409 c HA 0.487 5.059 4.570 0.003 0.000 0.409 409 c C 1.013 175.096 174.090 -0.011 0.000 1.304 409 c CA -0.769 55.559 56.329 -0.000 0.000 2.007 409 c CB -0.754 41.703 42.510 -0.090 0.000 2.614 409 c HN 0.845 nan 8.230 nan 0.000 0.585 410 G N 1.581 110.352 108.800 -0.048 0.000 2.503 410 G HA2 0.322 4.284 3.960 0.003 0.000 0.257 410 G HA3 0.322 4.284 3.960 0.003 0.000 0.257 410 G C 1.005 175.807 174.900 -0.164 0.000 1.214 410 G CA 0.136 45.272 45.100 0.060 0.000 0.839 410 G HN 0.851 nan 8.290 nan 0.000 0.559 411 S N 0.823 116.530 115.700 0.011 0.000 2.420 411 S HA -0.218 4.253 4.470 0.003 0.000 0.237 411 S C 2.040 176.596 174.600 -0.073 0.000 1.023 411 S CA 2.131 60.316 58.200 -0.024 0.000 0.991 411 S CB -0.538 62.693 63.200 0.050 0.000 0.792 411 S HN 0.797 nan 8.310 nan 0.000 0.488 412 F N 0.950 120.838 119.950 -0.104 0.000 2.451 412 F HA 0.311 4.839 4.527 0.002 0.000 0.299 412 F C 0.808 176.528 175.800 -0.134 0.000 1.101 412 F CA -0.189 57.710 58.000 -0.168 0.000 1.436 412 F CB -0.736 38.085 39.000 -0.297 0.000 1.074 412 F HN 0.104 nan 8.300 nan 0.000 0.553 413 M N 1.700 120.814 119.600 -0.809 0.000 2.243 413 M HA 0.215 4.697 4.480 0.003 0.000 0.341 413 M C 0.469 176.611 176.300 -0.263 0.000 1.130 413 M CA 0.136 55.066 55.300 -0.616 0.000 1.162 413 M CB 0.807 32.990 32.600 -0.694 0.000 1.497 413 M HN 0.049 nan 8.290 nan 0.000 0.456 414 R N 1.864 122.273 120.500 -0.152 0.000 2.637 414 R HA 0.313 4.654 4.340 0.003 0.000 0.269 414 R C -2.282 173.990 176.300 -0.047 0.000 1.089 414 R CA -1.535 54.544 56.100 -0.036 0.000 1.177 414 R CB -0.232 30.127 30.300 0.097 0.000 1.091 414 R HN 0.335 nan 8.270 nan 0.000 0.540 415 P HA -0.055 nan 4.420 nan 0.000 0.261 415 P C 0.332 177.641 177.300 0.014 0.000 1.183 415 P CA 1.150 64.243 63.100 -0.011 0.000 0.761 415 P CB 0.417 32.118 31.700 0.003 0.000 0.785 416 G N 2.656 111.440 108.800 -0.028 0.000 2.184 416 G HA2 -0.369 3.593 3.960 0.003 0.000 0.264 416 G HA3 -0.369 3.593 3.960 0.003 0.000 0.264 416 G C 1.080 175.932 174.900 -0.079 0.000 0.975 416 G CA 0.571 45.660 45.100 -0.019 0.000 0.642 416 G HN 0.580 nan 8.290 nan 0.000 0.536 417 Q N -0.604 119.060 119.800 -0.226 0.000 2.123 417 Q HA -0.070 4.271 4.340 0.003 0.000 0.199 417 Q C 2.759 178.494 176.000 -0.442 0.000 0.966 417 Q CA 1.910 57.321 55.803 -0.654 0.000 0.845 417 Q CB -0.440 27.810 28.738 -0.813 0.000 0.907 417 Q HN 0.813 nan 8.270 nan 0.000 0.439 418 c N 1.034 119.464 118.600 -0.282 0.000 2.388 418 c HA -0.168 4.404 4.570 0.003 0.000 0.277 418 c C 1.917 175.916 174.090 -0.151 0.000 1.210 418 c CA 1.534 57.744 56.329 -0.199 0.000 1.743 418 c CB -0.750 41.672 42.510 -0.148 0.000 2.047 418 c HN 0.583 nan 8.230 nan 0.000 0.458 419 D N -1.202 119.123 120.400 -0.125 0.000 2.350 419 D HA 0.196 4.838 4.640 0.003 0.000 0.213 419 D C 1.713 177.947 176.300 -0.111 0.000 1.031 419 D CA 1.198 55.141 54.000 -0.095 0.000 0.861 419 D CB 0.265 41.026 40.800 -0.064 0.000 0.926 419 D HN 0.769 nan 8.370 nan 0.000 0.520 420 G N 0.398 109.119 108.800 -0.131 0.000 2.176 420 G HA2 -0.256 3.705 3.960 0.003 0.000 0.232 420 G HA3 -0.256 3.705 3.960 0.003 0.000 0.232 420 G C 1.303 176.200 174.900 -0.005 0.000 0.986 420 G CA 0.311 45.349 45.100 -0.104 0.000 0.643 420 G HN 0.444 nan 8.290 nan 0.000 0.522 421 G N 0.487 109.283 108.800 -0.007 0.000 2.443 421 G HA2 0.394 4.355 3.960 0.003 0.000 0.219 421 G HA3 0.394 4.355 3.960 0.003 0.000 0.219 421 G C 1.238 176.177 174.900 0.066 0.000 1.131 421 G CA 1.504 46.613 45.100 0.016 0.000 0.775 421 G HN 1.272 nan 8.290 nan 0.000 0.547 422 G N -1.087 107.805 108.800 0.154 0.000 2.546 422 G HA2 0.444 4.406 3.960 0.003 0.000 0.239 422 G HA3 0.444 4.406 3.960 0.003 0.000 0.239 422 G C -1.157 173.840 174.900 0.162 0.000 1.476 422 G CA -0.125 45.093 45.100 0.197 0.000 1.064 422 G HN 0.294 nan 8.290 nan 0.000 0.561 423 V N 0.790 120.739 119.914 0.059 0.000 2.808 423 V HA 0.312 4.433 4.120 0.003 0.000 0.308 423 V C -0.901 175.002 176.094 -0.319 0.000 1.099 423 V CA -0.686 61.465 62.300 -0.248 0.000 0.920 423 V CB 2.036 33.792 31.823 -0.113 0.000 1.014 423 V HN 1.020 nan 8.190 nan 0.000 0.425 424 D N 2.363 122.400 120.400 -0.604 0.000 2.414 424 D HA 0.156 4.797 4.640 0.003 0.000 0.251 424 D C 1.048 177.281 176.300 -0.111 0.000 1.252 424 D CA -0.321 53.500 54.000 -0.297 0.000 0.999 424 D CB 0.684 41.293 40.800 -0.318 0.000 1.093 424 D HN 0.539 nan 8.370 nan 0.000 0.515 425 E N -0.738 119.440 120.200 -0.037 0.000 2.209 425 E HA -0.216 4.136 4.350 0.003 0.000 0.196 425 E C 0.840 177.415 176.600 -0.041 0.000 0.993 425 E CA 1.346 57.731 56.400 -0.025 0.000 0.819 425 E CB -0.208 29.487 29.700 -0.007 0.000 0.745 425 E HN 0.413 nan 8.360 nan 0.000 0.477 426 N N -0.886 117.779 118.700 -0.058 0.000 2.412 426 N HA 0.077 4.819 4.740 0.003 0.000 0.184 426 N C 0.998 176.468 175.510 -0.067 0.000 1.101 426 N CA 0.932 53.949 53.050 -0.055 0.000 0.881 426 N CB 0.886 39.343 38.487 -0.050 0.000 0.969 426 N HN 0.327 nan 8.380 nan 0.000 0.459 427 G N 0.645 109.391 108.800 -0.090 0.000 2.194 427 G HA2 -0.255 3.707 3.960 0.003 0.000 0.236 427 G HA3 -0.255 3.707 3.960 0.003 0.000 0.236 427 G C -0.200 174.628 174.900 -0.119 0.000 0.987 427 G CA -0.278 44.767 45.100 -0.091 0.000 0.635 427 G HN 0.394 nan 8.290 nan 0.000 0.520 428 E N 1.867 121.978 120.200 -0.148 0.000 2.316 428 E HA 0.382 4.734 4.350 0.003 0.000 0.275 428 E C -2.244 174.196 176.600 -0.266 0.000 1.029 428 E CA -1.674 54.629 56.400 -0.162 0.000 0.871 428 E CB 0.962 30.582 29.700 -0.134 0.000 1.022 428 E HN 0.202 nan 8.360 nan 0.000 0.418 429 P HA -0.060 nan 4.420 nan 0.000 0.269 429 P C -1.101 176.053 177.300 -0.243 0.000 1.215 429 P CA 0.209 63.187 63.100 -0.203 0.000 0.780 429 P CB 0.304 31.952 31.700 -0.087 0.000 0.898 430 Y N 1.017 121.289 120.300 -0.047 0.000 2.393 430 Y HA 0.099 4.650 4.550 0.003 0.000 0.338 430 Y C 1.802 177.641 175.900 -0.101 0.000 1.029 430 Y CA 0.167 58.228 58.100 -0.065 0.000 1.239 430 Y CB 0.574 38.986 38.460 -0.081 0.000 1.170 430 Y HN 0.338 nan 8.280 nan 0.000 0.515 431 K N 2.201 122.634 120.400 0.054 0.000 2.217 431 K HA 0.088 4.409 4.320 0.003 0.000 0.202 431 K C 0.916 177.339 176.600 -0.296 0.000 1.051 431 K CA 0.800 57.076 56.287 -0.019 0.000 0.952 431 K CB 0.206 32.786 32.500 0.134 0.000 0.736 431 K HN 0.860 nan 8.250 nan 0.000 0.453 432 G N 0.391 108.811 108.800 -0.634 0.000 2.663 432 G HA2 0.347 4.308 3.960 0.003 0.000 0.299 432 G HA3 0.347 4.308 3.960 0.003 0.000 0.299 432 G C -3.127 171.397 174.900 -0.625 0.000 1.372 432 G CA -1.241 43.188 45.100 -1.118 0.000 0.781 432 G HN -0.287 nan 8.290 nan 0.000 0.491 433 P HA 0.393 nan 4.420 nan 0.000 0.269 433 P C 0.290 177.551 177.300 -0.065 0.000 1.215 433 P CA 0.116 63.108 63.100 -0.181 0.000 0.780 433 P CB 0.737 32.381 31.700 -0.093 0.000 0.898 434 A N 2.375 125.141 122.820 -0.089 0.000 2.429 434 A HA 0.096 4.418 4.320 0.003 0.000 0.242 434 A C -0.450 177.191 177.584 0.095 0.000 1.088 434 A CA 0.080 52.101 52.037 -0.026 0.000 0.784 434 A CB -0.538 18.392 19.000 -0.117 0.000 1.038 434 A HN 0.435 nan 8.150 nan 0.000 0.501 435 Y N 1.541 121.741 120.300 -0.168 0.000 2.620 435 Y HA 0.343 4.895 4.550 0.003 0.000 0.352 435 Y C 1.288 176.654 175.900 -0.890 0.000 1.140 435 Y CA 0.264 58.092 58.100 -0.453 0.000 1.529 435 Y CB -0.425 37.868 38.460 -0.278 0.000 1.321 435 Y HN 0.730 nan 8.280 nan 0.000 0.501 436 T N -2.185 111.911 114.554 -0.763 0.000 2.901 436 T HA 0.724 5.075 4.350 0.003 0.000 0.293 436 T C 0.991 175.372 174.700 -0.531 0.000 1.084 436 T CA -0.411 61.272 62.100 -0.694 0.000 1.008 436 T CB 1.722 70.463 68.868 -0.211 0.000 1.170 436 T HN 0.311 nan 8.240 nan 0.000 0.509 437 A N 0.861 123.603 122.820 -0.130 0.000 1.877 437 A HA -0.048 4.273 4.320 0.003 0.000 0.216 437 A C 1.905 179.393 177.584 -0.161 0.000 1.186 437 A CA 2.352 54.388 52.037 -0.002 0.000 0.620 437 A CB -1.393 17.582 19.000 -0.041 0.000 0.822 437 A HN 1.043 nan 8.150 nan 0.000 0.443 438 D N -0.533 119.680 120.400 -0.310 0.000 2.117 438 D HA -0.172 4.469 4.640 0.003 0.000 0.197 438 D C 1.686 177.980 176.300 -0.010 0.000 0.987 438 D CA 1.593 55.474 54.000 -0.200 0.000 0.829 438 D CB -0.176 40.468 40.800 -0.260 0.000 0.961 438 D HN 0.338 nan 8.370 nan 0.000 0.460 439 N N -0.149 118.517 118.700 -0.056 0.000 2.104 439 N HA -0.089 4.652 4.740 0.003 0.000 0.190 439 N C 1.874 177.363 175.510 -0.035 0.000 1.024 439 N CA 1.454 54.483 53.050 -0.035 0.000 0.853 439 N CB -0.915 37.531 38.487 -0.068 0.000 1.008 439 N HN 0.381 nan 8.380 nan 0.000 0.424 440 G N 1.647 110.402 108.800 -0.076 0.000 2.433 440 G HA2 -0.167 3.795 3.960 0.003 0.000 0.216 440 G HA3 -0.167 3.795 3.960 0.003 0.000 0.216 440 G C 1.469 176.359 174.900 -0.017 0.000 1.186 440 G CA 0.407 45.470 45.100 -0.062 0.000 0.779 440 G HN 0.163 nan 8.290 nan 0.000 0.543 441 I N 0.879 121.466 120.570 0.028 0.000 2.208 441 I HA -0.140 4.031 4.170 0.003 0.000 0.245 441 I C 2.878 179.037 176.117 0.069 0.000 1.097 441 I CA 1.054 62.400 61.300 0.077 0.000 1.363 441 I CB -1.022 37.102 38.000 0.207 0.000 1.051 441 I HN 0.206 nan 8.210 nan 0.000 0.413 442 Q N 0.335 120.185 119.800 0.083 0.000 2.084 442 Q HA -0.099 4.242 4.340 0.003 0.000 0.202 442 Q C 2.467 178.489 176.000 0.037 0.000 0.978 442 Q CA 1.210 57.053 55.803 0.067 0.000 0.844 442 Q CB -0.488 28.298 28.738 0.081 0.000 0.898 442 Q HN 0.500 nan 8.270 nan 0.000 0.426 443 L N 0.013 121.252 121.223 0.027 0.000 2.083 443 L HA -0.179 4.163 4.340 0.003 0.000 0.209 443 L C 2.368 179.251 176.870 0.021 0.000 1.083 443 L CA 0.758 55.613 54.840 0.025 0.000 0.752 443 L CB -0.407 41.668 42.059 0.027 0.000 0.899 443 L HN 0.168 nan 8.230 nan 0.000 0.433 444 L N -0.876 120.346 121.223 -0.001 0.000 2.056 444 L HA -0.216 4.126 4.340 0.003 0.000 0.207 444 L C 2.462 179.336 176.870 0.007 0.000 1.078 444 L CA 1.093 55.923 54.840 -0.017 0.000 0.749 444 L CB -0.407 41.602 42.059 -0.083 0.000 0.901 444 L HN 0.224 nan 8.230 nan 0.000 0.433 445 L N -0.341 120.888 121.223 0.010 0.000 2.042 445 L HA -0.221 4.120 4.340 0.003 0.000 0.210 445 L C 2.852 179.732 176.870 0.016 0.000 1.076 445 L CA 1.237 56.084 54.840 0.011 0.000 0.749 445 L CB -0.736 41.330 42.059 0.011 0.000 0.893 445 L HN 0.257 nan 8.230 nan 0.000 0.432 446 A N -0.816 122.016 122.820 0.020 0.000 1.978 446 A HA -0.241 4.080 4.320 0.003 0.000 0.220 446 A C 2.207 179.805 177.584 0.024 0.000 1.170 446 A CA 1.439 53.489 52.037 0.021 0.000 0.636 446 A CB -0.407 18.606 19.000 0.023 0.000 0.810 446 A HN 0.501 nan 8.150 nan 0.000 0.448 447 Q N -2.051 117.769 119.800 0.034 0.000 2.224 447 Q HA 0.086 4.427 4.340 0.003 0.000 0.203 447 Q C 1.264 177.284 176.000 0.035 0.000 0.970 447 Q CA 0.854 56.684 55.803 0.044 0.000 0.865 447 Q CB -0.039 28.746 28.738 0.079 0.000 0.922 447 Q HN 0.938 nan 8.270 nan 0.000 0.445 448 G N 0.010 108.827 108.800 0.027 0.000 2.159 448 G HA2 -0.184 3.777 3.960 0.003 0.000 0.170 448 G HA3 -0.184 3.777 3.960 0.003 0.000 0.170 448 G C -0.033 174.877 174.900 0.016 0.000 1.007 448 G CA -0.174 44.936 45.100 0.017 0.000 0.672 448 G HN 0.146 nan 8.290 nan 0.000 0.507 449 V N 3.275 123.203 119.914 0.025 0.000 2.485 449 V HA 0.312 4.434 4.120 0.003 0.000 0.287 449 V C -0.999 175.095 176.094 0.000 0.000 1.022 449 V CA -0.744 61.566 62.300 0.017 0.000 1.067 449 V CB 0.813 32.642 31.823 0.009 0.000 0.967 449 V HN 0.295 nan 8.190 nan 0.000 0.479 450 P HA 0.110 nan 4.420 nan 0.000 0.268 450 P C 0.571 177.867 177.300 -0.007 0.000 1.204 450 P CA -0.025 63.068 63.100 -0.011 0.000 0.768 450 P CB 1.096 32.785 31.700 -0.019 0.000 0.842 451 A N 4.494 127.310 122.820 -0.007 0.000 1.908 451 A HA -0.243 4.079 4.320 0.003 0.000 0.218 451 A C 1.661 179.251 177.584 0.010 0.000 1.181 451 A CA 2.064 54.098 52.037 -0.005 0.000 0.627 451 A CB -1.350 17.638 19.000 -0.019 0.000 0.818 451 A HN 0.699 nan 8.150 nan 0.000 0.445 452 N N -0.592 118.116 118.700 0.014 0.000 2.571 452 N HA -0.051 4.690 4.740 0.003 0.000 0.189 452 N C 0.802 176.355 175.510 0.072 0.000 1.154 452 N CA 1.021 54.095 53.050 0.041 0.000 0.907 452 N CB -0.213 38.293 38.487 0.032 0.000 0.977 452 N HN 0.560 nan 8.380 nan 0.000 0.449 453 K N -0.357 120.067 120.400 0.039 0.000 2.373 453 K HA 0.281 4.602 4.320 0.003 0.000 0.200 453 K C -0.105 176.530 176.600 0.057 0.000 1.054 453 K CA -0.155 56.156 56.287 0.040 0.000 1.065 453 K CB 0.731 33.199 32.500 -0.054 0.000 0.886 453 K HN 0.147 nan 8.250 nan 0.000 0.546 454 L N 2.120 123.365 121.223 0.036 0.000 2.292 454 L HA 0.265 4.607 4.340 0.003 0.000 0.284 454 L C -0.473 176.421 176.870 0.041 0.000 1.065 454 L CA -0.787 54.062 54.840 0.016 0.000 0.806 454 L CB 1.510 43.580 42.059 0.020 0.000 1.175 454 L HN -0.243 nan 8.230 nan 0.000 0.431 455 V N 4.471 124.409 119.914 0.040 0.000 2.448 455 V HA 0.321 4.442 4.120 0.003 0.000 0.295 455 V C -0.197 176.127 176.094 0.384 0.000 1.025 455 V CA -0.658 61.738 62.300 0.159 0.000 0.859 455 V CB 1.924 33.802 31.823 0.092 0.000 0.988 455 V HN 0.431 nan 8.190 nan 0.000 0.431 456 L N 4.600 126.018 121.223 0.326 0.000 2.292 456 L HA 0.789 5.130 4.340 0.003 0.000 0.284 456 L C 0.697 177.658 176.870 0.152 0.000 1.065 456 L CA 0.462 55.454 54.840 0.253 0.000 0.806 456 L CB 1.037 43.195 42.059 0.165 0.000 1.175 456 L HN 0.751 nan 8.230 nan 0.000 0.431 457 G N 2.742 111.523 108.800 -0.032 0.000 2.372 457 G HA2 0.505 4.466 3.960 0.003 0.000 0.283 457 G HA3 0.505 4.466 3.960 0.003 0.000 0.283 457 G C -0.426 174.352 174.900 -0.203 0.000 1.177 457 G CA 0.047 44.809 45.100 -0.563 0.000 0.842 457 G HN 0.788 nan 8.290 nan 0.000 0.503 458 T N -0.889 113.534 114.554 -0.219 0.000 2.888 458 T HA 0.725 5.077 4.350 0.003 0.000 0.284 458 T C 0.053 174.701 174.700 -0.088 0.000 1.017 458 T CA -0.494 61.546 62.100 -0.100 0.000 1.022 458 T CB 2.024 70.827 68.868 -0.108 0.000 1.013 458 T HN 0.947 nan 8.240 nan 0.000 0.465 459 A N 3.165 125.908 122.820 -0.129 0.000 2.290 459 A HA 0.653 4.974 4.320 0.003 0.000 0.310 459 A C 0.603 178.096 177.584 -0.151 0.000 1.202 459 A CA -0.965 50.905 52.037 -0.278 0.000 0.837 459 A CB 0.269 18.883 19.000 -0.643 0.000 1.139 459 A HN 0.982 nan 8.150 nan 0.000 0.509 460 M N 2.357 121.969 119.600 0.020 0.000 2.637 460 M HA 0.243 4.725 4.480 0.003 0.000 0.286 460 M C -1.008 175.458 176.300 0.277 0.000 1.246 460 M CA 0.237 55.588 55.300 0.085 0.000 0.978 460 M CB -0.492 32.125 32.600 0.028 0.000 1.417 460 M HN 0.758 nan 8.290 nan 0.000 0.487 461 Y N -3.641 116.740 120.300 0.134 0.000 2.656 461 Y HA 0.842 5.394 4.550 0.002 0.000 0.334 461 Y C -0.554 175.461 175.900 0.192 0.000 1.179 461 Y CA -1.892 56.297 58.100 0.149 0.000 1.050 461 Y CB 0.340 38.867 38.460 0.111 0.000 1.308 461 Y HN -0.078 nan 8.280 nan 0.000 0.456 462 G N 1.528 110.458 108.800 0.216 0.000 2.417 462 G HA2 0.701 4.663 3.960 0.003 0.000 0.334 462 G HA3 0.701 4.663 3.960 0.003 0.000 0.334 462 G C -1.300 173.705 174.900 0.176 0.000 1.150 462 G CA -1.430 43.770 45.100 0.168 0.000 0.923 462 G HN 0.669 nan 8.290 nan 0.000 0.485 463 R N -0.493 120.040 120.500 0.055 0.000 2.604 463 R HA 0.705 5.046 4.340 0.003 0.000 0.287 463 R C -0.157 175.929 176.300 -0.355 0.000 0.970 463 R CA -0.541 55.473 56.100 -0.142 0.000 0.946 463 R CB 2.249 32.414 30.300 -0.225 0.000 1.127 463 R HN 0.680 nan 8.270 nan 0.000 0.473 464 G N 0.905 109.373 108.800 -0.554 0.000 2.690 464 G HA2 0.535 4.496 3.960 0.003 0.000 0.293 464 G HA3 0.535 4.496 3.960 0.003 0.000 0.293 464 G C -1.591 172.958 174.900 -0.585 0.000 1.399 464 G CA -0.559 44.275 45.100 -0.443 0.000 0.890 464 G HN 0.371 nan 8.290 nan 0.000 0.485 465 W N -0.181 121.129 121.300 0.016 0.000 2.894 465 W HA 0.610 5.271 4.660 0.002 0.000 0.345 465 W C 0.009 176.555 176.519 0.046 0.000 1.152 465 W CA -0.575 56.768 57.345 -0.003 0.000 1.089 465 W CB 2.156 31.582 29.460 -0.057 0.000 1.454 465 W HN 0.801 nan 8.180 nan 0.000 0.589 466 E N -1.104 119.263 120.200 0.278 0.000 2.359 466 E HA 0.591 4.943 4.350 0.003 0.000 0.266 466 E C 0.495 177.182 176.600 0.144 0.000 0.920 466 E CA -0.383 56.130 56.400 0.187 0.000 0.788 466 E CB 1.963 31.737 29.700 0.123 0.000 1.279 466 E HN 0.564 nan 8.360 nan 0.000 0.438 467 G N 0.221 109.082 108.800 0.102 0.000 2.179 467 G HA2 -0.273 3.689 3.960 0.003 0.000 0.260 467 G HA3 -0.273 3.689 3.960 0.003 0.000 0.260 467 G C 0.271 175.204 174.900 0.055 0.000 0.977 467 G CA 0.140 45.278 45.100 0.063 0.000 0.641 467 G HN 0.490 nan 8.290 nan 0.000 0.533 468 V N 3.187 123.154 119.914 0.088 0.000 2.055 468 V HA 0.360 4.482 4.120 0.003 0.000 0.248 468 V C 1.327 177.568 176.094 0.244 0.000 1.476 468 V CA 0.560 62.891 62.300 0.052 0.000 1.417 468 V CB -0.822 30.949 31.823 -0.086 0.000 1.465 468 V HN 0.667 nan 8.190 nan 0.000 0.502 469 T N 1.554 116.198 114.554 0.150 0.000 2.882 469 T HA 0.322 4.673 4.350 0.003 0.000 0.287 469 T C -1.563 173.266 174.700 0.216 0.000 1.014 469 T CA -1.917 60.281 62.100 0.164 0.000 1.049 469 T CB 1.498 70.395 68.868 0.049 0.000 1.001 469 T HN 0.224 nan 8.240 nan 0.000 0.525 470 P HA -0.158 nan 4.420 nan 0.000 0.217 470 P C 1.362 178.729 177.300 0.111 0.000 1.148 470 P CA 1.172 64.428 63.100 0.261 0.000 0.828 470 P CB -0.046 31.739 31.700 0.143 0.000 0.783 471 D N -1.367 119.068 120.400 0.058 0.000 2.310 471 D HA -0.111 4.530 4.640 0.003 0.000 0.212 471 D C 1.303 177.603 176.300 0.001 0.000 0.965 471 D CA 1.614 55.627 54.000 0.022 0.000 0.879 471 D CB -0.999 39.807 40.800 0.010 0.000 0.921 471 D HN 0.249 nan 8.370 nan 0.000 0.510 472 T N -1.588 112.962 114.554 -0.006 0.000 3.088 472 T HA 0.103 4.454 4.350 0.003 0.000 0.259 472 T C 0.910 175.561 174.700 -0.082 0.000 1.122 472 T CA -0.419 61.653 62.100 -0.047 0.000 1.095 472 T CB -0.197 68.631 68.868 -0.067 0.000 0.930 472 T HN -0.099 nan 8.240 nan 0.000 0.508 473 L N 3.445 124.623 121.223 -0.074 0.000 2.367 473 L HA 0.323 4.664 4.340 0.003 0.000 0.275 473 L C 1.877 178.699 176.870 -0.080 0.000 1.129 473 L CA 0.329 55.098 54.840 -0.118 0.000 0.839 473 L CB 1.225 43.210 42.059 -0.123 0.000 1.133 473 L HN 0.391 nan 8.230 nan 0.000 0.453 474 T N -2.400 112.099 114.554 -0.092 0.000 3.054 474 T HA 0.032 4.384 4.350 0.003 0.000 0.259 474 T C 0.462 175.133 174.700 -0.048 0.000 1.092 474 T CA 0.242 62.307 62.100 -0.059 0.000 1.121 474 T CB -0.036 68.801 68.868 -0.053 0.000 0.912 474 T HN 0.437 nan 8.240 nan 0.000 0.489 475 D N 2.230 122.590 120.400 -0.067 0.000 2.462 475 D HA 0.330 4.972 4.640 0.003 0.000 0.245 475 D C -1.886 174.382 176.300 -0.053 0.000 1.122 475 D CA -2.768 51.203 54.000 -0.048 0.000 0.864 475 D CB 2.136 42.908 40.800 -0.045 0.000 1.098 475 D HN -0.066 nan 8.370 nan 0.000 0.541 476 P HA -0.109 nan 4.420 nan 0.000 0.223 476 P C 0.527 177.861 177.300 0.057 0.000 1.144 476 P CA 0.664 63.782 63.100 0.029 0.000 0.783 476 P CB 0.479 32.208 31.700 0.049 0.000 0.771 477 N N -0.393 118.332 118.700 0.040 0.000 2.412 477 N HA -0.021 4.721 4.740 0.003 0.000 0.184 477 N C -0.018 175.519 175.510 0.045 0.000 1.101 477 N CA 0.713 53.816 53.050 0.088 0.000 0.881 477 N CB -0.046 38.497 38.487 0.094 0.000 0.969 477 N HN 0.175 nan 8.380 nan 0.000 0.459 478 D N -0.106 120.222 120.400 -0.120 0.000 2.402 478 D HA 0.208 4.849 4.640 0.003 0.000 0.252 478 D C -2.023 173.914 176.300 -0.604 0.000 1.294 478 D CA -1.932 51.903 54.000 -0.275 0.000 0.948 478 D CB 1.977 42.703 40.800 -0.123 0.000 1.202 478 D HN -0.111 nan 8.370 nan 0.000 0.561 479 P HA -0.100 nan 4.420 nan 0.000 0.225 479 P C 1.419 178.091 177.300 -1.046 0.000 1.148 479 P CA 0.463 62.697 63.100 -1.443 0.000 0.779 479 P CB 0.173 30.419 31.700 -2.425 0.000 0.780 480 M N -0.208 118.831 119.600 -0.935 0.000 2.549 480 M HA -0.020 4.461 4.480 0.003 0.000 0.260 480 M C 1.534 177.406 176.300 -0.713 0.000 1.076 480 M CA 1.448 56.184 55.300 -0.941 0.000 1.090 480 M CB -1.819 30.147 32.600 -1.057 0.000 1.418 480 M HN 0.076 nan 8.290 nan 0.000 0.486 481 T N -2.802 111.462 114.554 -0.483 0.000 3.086 481 T HA 0.327 4.678 4.350 0.003 0.000 0.250 481 T C 0.977 175.491 174.700 -0.309 0.000 1.074 481 T CA 0.104 62.026 62.100 -0.297 0.000 0.988 481 T CB -0.194 68.569 68.868 -0.176 0.000 0.988 481 T HN 0.283 nan 8.240 nan 0.000 0.530 482 G N 0.469 109.016 108.800 -0.423 0.000 2.525 482 G HA2 0.549 4.510 3.960 0.003 0.000 0.287 482 G HA3 0.549 4.510 3.960 0.003 0.000 0.287 482 G C -0.968 173.727 174.900 -0.341 0.000 1.350 482 G CA -0.572 44.322 45.100 -0.343 0.000 1.039 482 G HN 0.314 nan 8.290 nan 0.000 0.513 483 T N -0.154 114.242 114.554 -0.264 0.000 2.881 483 T HA 0.622 4.974 4.350 0.003 0.000 0.290 483 T C 0.134 174.710 174.700 -0.206 0.000 1.000 483 T CA -0.001 61.954 62.100 -0.243 0.000 0.978 483 T CB 1.589 70.369 68.868 -0.148 0.000 0.997 483 T HN 0.860 nan 8.240 nan 0.000 0.443 484 A N 1.655 124.327 122.820 -0.246 0.000 2.271 484 A HA 0.648 4.969 4.320 0.003 0.000 0.288 484 A C 1.415 178.987 177.584 -0.020 0.000 1.094 484 A CA -0.158 51.809 52.037 -0.117 0.000 0.828 484 A CB 0.279 19.208 19.000 -0.118 0.000 1.091 484 A HN 0.941 nan 8.150 nan 0.000 0.493 485 T N -2.196 112.381 114.554 0.039 0.000 2.990 485 T HA 0.522 4.873 4.350 0.003 0.000 0.249 485 T C 0.771 175.515 174.700 0.074 0.000 1.039 485 T CA 0.771 62.898 62.100 0.044 0.000 1.036 485 T CB 0.035 68.925 68.868 0.036 0.000 0.994 485 T HN 1.851 nan 8.240 nan 0.000 0.489 486 G N 0.338 109.210 108.800 0.119 0.000 2.428 486 G HA2 0.473 4.434 3.960 0.003 0.000 0.304 486 G HA3 0.473 4.434 3.960 0.003 0.000 0.304 486 G C -1.890 173.104 174.900 0.157 0.000 1.303 486 G CA -1.157 44.018 45.100 0.125 0.000 0.825 486 G HN 0.230 nan 8.290 nan 0.000 0.484 487 K N -0.317 120.130 120.400 0.079 0.000 2.202 487 K HA 0.419 4.740 4.320 0.003 0.000 0.264 487 K C -0.017 176.591 176.600 0.013 0.000 1.010 487 K CA -0.548 55.737 56.287 -0.004 0.000 0.940 487 K CB 1.638 34.120 32.500 -0.030 0.000 0.983 487 K HN 0.365 nan 8.250 nan 0.000 0.475 488 L N 2.395 123.599 121.223 -0.033 0.000 2.540 488 L HA -0.022 4.320 4.340 0.003 0.000 0.276 488 L C -0.647 176.223 176.870 -0.000 0.000 1.212 488 L CA 0.995 55.842 54.840 0.012 0.000 0.893 488 L CB 0.060 42.114 42.059 -0.009 0.000 1.138 488 L HN 0.414 nan 8.230 nan 0.000 0.491 489 K N 3.001 123.410 120.400 0.016 0.000 2.281 489 K HA 0.955 5.276 4.320 0.003 0.000 0.242 489 K C -0.145 176.440 176.600 -0.025 0.000 0.971 489 K CA -0.113 56.170 56.287 -0.006 0.000 0.834 489 K CB 1.975 34.475 32.500 0.001 0.000 1.181 489 K HN 0.839 nan 8.250 nan 0.000 0.435 490 G N -0.627 108.136 108.800 -0.061 0.000 2.325 490 G HA2 0.311 4.273 3.960 0.003 0.000 0.295 490 G HA3 0.311 4.273 3.960 0.003 0.000 0.295 490 G C -1.504 173.305 174.900 -0.152 0.000 1.274 490 G CA -0.663 44.373 45.100 -0.106 0.000 0.857 490 G HN 0.606 nan 8.290 nan 0.000 0.499 491 S N -1.482 114.086 115.700 -0.220 0.000 2.638 491 S HA 0.592 5.064 4.470 0.003 0.000 0.298 491 S C 1.446 175.802 174.600 -0.407 0.000 1.111 491 S CA 0.668 58.710 58.200 -0.263 0.000 1.027 491 S CB 1.506 64.559 63.200 -0.245 0.000 1.064 491 S HN 1.682 nan 8.310 nan 0.000 0.525 492 T N -1.344 112.923 114.554 -0.479 0.000 2.929 492 T HA -0.040 4.312 4.350 0.003 0.000 0.271 492 T C 1.880 176.139 174.700 -0.734 0.000 1.085 492 T CA 0.928 62.490 62.100 -0.896 0.000 1.125 492 T CB -0.828 67.515 68.868 -0.875 0.000 0.874 492 T HN 0.873 nan 8.240 nan 0.000 0.494 493 A N 1.724 124.284 122.820 -0.433 0.000 1.972 493 A HA -0.078 4.243 4.320 0.003 0.000 0.219 493 A C 2.275 179.617 177.584 -0.403 0.000 1.169 493 A CA 1.251 53.102 52.037 -0.311 0.000 0.635 493 A CB -0.611 18.235 19.000 -0.256 0.000 0.810 493 A HN 0.657 nan 8.150 nan 0.000 0.446 494 Q N -1.673 117.792 119.800 -0.558 0.000 2.360 494 Q HA 0.294 4.635 4.340 0.003 0.000 0.202 494 Q C 0.943 176.791 176.000 -0.252 0.000 0.915 494 Q CA 0.309 55.744 55.803 -0.613 0.000 0.943 494 Q CB 0.240 28.611 28.738 -0.612 0.000 1.064 494 Q HN 0.851 nan 8.270 nan 0.000 0.511 495 G N 0.546 109.139 108.800 -0.345 0.000 2.132 495 G HA2 -0.224 3.737 3.960 0.003 0.000 0.234 495 G HA3 -0.224 3.737 3.960 0.003 0.000 0.234 495 G C -0.015 174.657 174.900 -0.380 0.000 0.989 495 G CA -0.076 44.860 45.100 -0.274 0.000 0.676 495 G HN 0.216 nan 8.290 nan 0.000 0.522 496 V N 0.344 119.953 119.914 -0.508 0.000 2.304 496 V HA 0.404 4.525 4.120 0.003 0.000 0.262 496 V C 1.046 176.912 176.094 -0.380 0.000 1.061 496 V CA -0.244 61.873 62.300 -0.306 0.000 0.872 496 V CB 0.019 31.722 31.823 -0.201 0.000 1.077 496 V HN 0.436 nan 8.190 nan 0.000 0.480 497 W N 2.051 123.354 121.300 0.006 0.000 3.077 497 W HA 0.312 4.973 4.660 0.002 0.000 0.266 497 W C 0.987 177.513 176.519 0.011 0.000 1.300 497 W CA -0.158 57.199 57.345 0.018 0.000 1.586 497 W CB 0.689 30.175 29.460 0.044 0.000 1.103 497 W HN 0.511 nan 8.180 nan 0.000 0.652 498 E N 0.525 120.825 120.200 0.166 0.000 2.363 498 E HA 0.083 4.435 4.350 0.003 0.000 0.281 498 E C -1.321 175.307 176.600 0.047 0.000 0.953 498 E CA -0.741 55.721 56.400 0.102 0.000 0.778 498 E CB 1.234 31.003 29.700 0.114 0.000 1.220 498 E HN -0.335 nan 8.360 nan 0.000 0.431 499 D N 1.909 122.325 120.400 0.027 0.000 2.533 499 D HA 0.218 4.859 4.640 0.003 0.000 0.236 499 D C 1.071 177.361 176.300 -0.017 0.000 1.137 499 D CA 2.164 56.165 54.000 0.003 0.000 0.867 499 D CB 0.853 41.660 40.800 0.011 0.000 1.170 499 D HN 0.816 nan 8.370 nan 0.000 0.474 500 G N 0.884 109.649 108.800 -0.057 0.000 2.162 500 G HA2 -0.208 3.754 3.960 0.003 0.000 0.260 500 G HA3 -0.208 3.754 3.960 0.003 0.000 0.260 500 G C 0.038 174.872 174.900 -0.110 0.000 0.976 500 G CA 0.364 45.378 45.100 -0.144 0.000 0.655 500 G HN 0.522 nan 8.290 nan 0.000 0.533 501 V N 0.621 120.527 119.914 -0.014 0.000 2.686 501 V HA 0.804 4.925 4.120 0.003 0.000 0.306 501 V C -0.126 176.021 176.094 0.088 0.000 1.065 501 V CA -0.678 61.664 62.300 0.069 0.000 0.894 501 V CB 2.298 34.178 31.823 0.095 0.000 1.004 501 V HN 0.518 nan 8.190 nan 0.000 0.424 502 I N 1.895 122.543 120.570 0.131 0.000 2.607 502 I HA 0.510 4.681 4.170 0.003 0.000 0.290 502 I C -0.881 175.336 176.117 0.167 0.000 1.129 502 I CA -0.450 60.906 61.300 0.093 0.000 1.042 502 I CB 2.111 40.101 38.000 -0.016 0.000 1.242 502 I HN 0.591 nan 8.210 nan 0.000 0.421 503 D N 5.599 126.112 120.400 0.188 0.000 2.488 503 D HA -0.082 4.560 4.640 0.003 0.000 0.238 503 D C 0.516 176.888 176.300 0.120 0.000 1.138 503 D CA 0.461 54.584 54.000 0.205 0.000 0.873 503 D CB 0.620 41.559 40.800 0.233 0.000 1.183 503 D HN 0.534 nan 8.370 nan 0.000 0.458 504 Y N 3.565 123.903 120.300 0.063 0.000 2.151 504 Y HA -0.329 4.222 4.550 0.003 0.000 0.284 504 Y C 2.118 177.997 175.900 -0.034 0.000 1.166 504 Y CA 2.247 60.341 58.100 -0.011 0.000 1.163 504 Y CB 0.081 38.565 38.460 0.040 0.000 0.974 504 Y HN 0.460 nan 8.280 nan 0.000 0.511 505 K N -0.767 119.595 120.400 -0.063 0.000 2.147 505 K HA -0.046 4.275 4.320 0.003 0.000 0.205 505 K C 2.271 178.769 176.600 -0.170 0.000 1.049 505 K CA 1.420 57.624 56.287 -0.138 0.000 0.936 505 K CB -0.944 31.590 32.500 0.056 0.000 0.722 505 K HN 0.364 nan 8.250 nan 0.000 0.446 506 G N 2.136 110.902 108.800 -0.057 0.000 2.404 506 G HA2 -0.161 3.801 3.960 0.003 0.000 0.215 506 G HA3 -0.161 3.801 3.960 0.003 0.000 0.215 506 G C 1.557 176.415 174.900 -0.069 0.000 1.174 506 G CA 0.906 46.047 45.100 0.067 0.000 0.780 506 G HN 0.234 nan 8.290 nan 0.000 0.537 507 I N 0.524 120.917 120.570 -0.294 0.000 2.127 507 I HA -0.200 3.972 4.170 0.003 0.000 0.241 507 I C 2.679 178.508 176.117 -0.479 0.000 1.075 507 I CA 1.647 62.667 61.300 -0.468 0.000 1.334 507 I CB -0.200 37.350 38.000 -0.749 0.000 1.040 507 I HN 0.100 nan 8.210 nan 0.000 0.405 508 K N 1.118 121.141 120.400 -0.629 0.000 2.057 508 K HA -0.119 4.203 4.320 0.003 0.000 0.207 508 K C 2.145 178.520 176.600 -0.375 0.000 1.049 508 K CA 1.852 57.839 56.287 -0.500 0.000 0.931 508 K CB -0.284 31.871 32.500 -0.576 0.000 0.714 508 K HN 0.114 nan 8.250 nan 0.000 0.440 509 S N -0.876 114.557 115.700 -0.445 0.000 2.436 509 S HA 0.054 4.525 4.470 0.003 0.000 0.228 509 S C 0.844 174.922 174.600 -0.871 0.000 1.014 509 S CA 0.885 58.664 58.200 -0.702 0.000 0.950 509 S CB -0.108 62.513 63.200 -0.966 0.000 0.784 509 S HN 0.305 nan 8.310 nan 0.000 0.504 510 F N -1.264 118.580 119.950 -0.177 0.000 2.817 510 F HA 0.468 4.997 4.527 0.003 0.000 0.333 510 F C 1.238 176.924 175.800 -0.191 0.000 1.085 510 F CA -0.129 57.780 58.000 -0.152 0.000 1.170 510 F CB 0.232 39.141 39.000 -0.151 0.000 1.066 510 F HN 0.065 nan 8.300 nan 0.000 0.564 511 M N -1.274 118.236 119.600 -0.149 0.000 2.429 511 M HA 0.264 4.745 4.480 0.003 0.000 0.230 511 M C 1.572 177.838 176.300 -0.056 0.000 1.469 511 M CA 0.845 56.002 55.300 -0.239 0.000 1.097 511 M CB -0.000 32.222 32.600 -0.629 0.000 1.490 511 M HN -0.036 nan 8.290 nan 0.000 0.556 512 L N -0.406 120.751 121.223 -0.109 0.000 2.130 512 L HA 0.360 4.702 4.340 0.003 0.000 0.200 512 L C 1.052 177.893 176.870 -0.049 0.000 1.075 512 L CA 0.728 55.543 54.840 -0.041 0.000 0.768 512 L CB -0.451 41.556 42.059 -0.085 0.000 0.933 512 L HN 0.508 nan 8.230 nan 0.000 0.451 513 G N -1.219 107.520 108.800 -0.102 0.000 2.828 513 G HA2 -0.237 3.725 3.960 0.003 0.000 0.463 513 G HA3 -0.237 3.725 3.960 0.003 0.000 0.463 513 G C 0.659 175.504 174.900 -0.091 0.000 1.394 513 G CA -0.065 44.979 45.100 -0.093 0.000 0.862 513 G HN 0.385 nan 8.290 nan 0.000 0.540 514 A N -0.103 122.670 122.820 -0.079 0.000 1.870 514 A HA -0.132 4.189 4.320 0.003 0.000 0.219 514 A C 1.714 179.252 177.584 -0.076 0.000 1.224 514 A CA 2.380 54.374 52.037 -0.071 0.000 0.650 514 A CB -0.329 18.636 19.000 -0.058 0.000 0.836 514 A HN 1.015 nan 8.150 nan 0.000 0.454 515 N N 0.193 118.847 118.700 -0.076 0.000 2.538 515 N HA 0.094 4.836 4.740 0.003 0.000 0.291 515 N C -0.739 174.691 175.510 -0.134 0.000 1.323 515 N CA -0.017 52.976 53.050 -0.095 0.000 0.934 515 N CB 0.323 38.767 38.487 -0.071 0.000 1.255 515 N HN 0.408 nan 8.380 nan 0.000 0.509 516 N N 0.064 118.666 118.700 -0.165 0.000 2.725 516 N HA -0.164 4.578 4.740 0.003 0.000 0.249 516 N C 1.140 176.604 175.510 -0.077 0.000 1.103 516 N CA 1.428 54.333 53.050 -0.241 0.000 0.707 516 N CB -1.729 36.339 38.487 -0.698 0.000 1.043 516 N HN 0.503 nan 8.380 nan 0.000 0.553 517 T N -3.032 111.510 114.554 -0.021 0.000 3.055 517 T HA 0.302 4.654 4.350 0.003 0.000 0.265 517 T C 1.042 175.793 174.700 0.085 0.000 1.111 517 T CA 0.768 62.888 62.100 0.032 0.000 1.118 517 T CB 0.149 69.026 68.868 0.015 0.000 0.909 517 T HN 1.131 nan 8.240 nan 0.000 0.501 518 G N 1.594 110.452 108.800 0.097 0.000 3.172 518 G HA2 0.062 4.024 3.960 0.003 0.000 0.686 518 G HA3 0.062 4.024 3.960 0.003 0.000 0.686 518 G C -0.598 174.381 174.900 0.131 0.000 1.009 518 G CA -0.457 44.741 45.100 0.162 0.000 0.787 518 G HN 1.178 nan 8.290 nan 0.000 0.559 519 I N -1.146 119.515 120.570 0.152 0.000 3.145 519 I HA 0.779 4.950 4.170 0.003 0.000 0.313 519 I C 0.624 176.875 176.117 0.223 0.000 1.122 519 I CA -1.234 60.145 61.300 0.132 0.000 0.987 519 I CB 2.090 40.130 38.000 0.066 0.000 1.236 519 I HN 0.520 nan 8.210 nan 0.000 0.453 520 N N 2.354 121.161 118.700 0.178 0.000 2.721 520 N HA -0.212 4.529 4.740 0.003 0.000 0.249 520 N C 0.905 176.543 175.510 0.213 0.000 1.072 520 N CA 1.449 54.623 53.050 0.207 0.000 0.710 520 N CB -1.150 37.493 38.487 0.261 0.000 0.993 520 N HN 1.424 nan 8.380 nan 0.000 0.547 521 G N -1.981 106.885 108.800 0.109 0.000 2.199 521 G HA2 -0.333 3.628 3.960 0.003 0.000 0.254 521 G HA3 -0.333 3.628 3.960 0.003 0.000 0.254 521 G C 0.052 174.885 174.900 -0.113 0.000 0.982 521 G CA 0.291 45.365 45.100 -0.044 0.000 0.632 521 G HN 0.358 nan 8.290 nan 0.000 0.529 522 F N 2.140 122.123 119.950 0.055 0.000 2.384 522 F HA 0.551 5.079 4.527 0.003 0.000 0.338 522 F C 0.871 176.761 175.800 0.149 0.000 1.103 522 F CA -0.034 58.035 58.000 0.114 0.000 1.157 522 F CB 1.015 40.106 39.000 0.153 0.000 1.167 522 F HN 0.360 nan 8.300 nan 0.000 0.529 523 E N 2.347 122.787 120.200 0.399 0.000 2.238 523 E HA 0.309 4.661 4.350 0.003 0.000 0.267 523 E C -1.845 175.053 176.600 0.498 0.000 0.887 523 E CA -0.953 55.674 56.400 0.378 0.000 0.769 523 E CB 1.864 31.742 29.700 0.296 0.000 1.187 523 E HN 0.644 nan 8.360 nan 0.000 0.416 524 Y N 1.744 122.175 120.300 0.219 0.000 2.299 524 Y HA 0.563 5.114 4.550 0.002 0.000 0.326 524 Y C -0.101 175.651 175.900 -0.247 0.000 1.164 524 Y CA 0.220 58.368 58.100 0.080 0.000 1.234 524 Y CB 1.453 39.959 38.460 0.076 0.000 1.219 524 Y HN 0.741 nan 8.280 nan 0.000 0.497 525 G N 3.749 111.602 108.800 -1.579 0.000 2.694 525 G HA2 0.456 4.417 3.960 0.003 0.000 0.290 525 G HA3 0.456 4.417 3.960 0.003 0.000 0.290 525 G C -2.671 171.031 174.900 -1.998 0.000 1.386 525 G CA -0.784 43.063 45.100 -2.089 0.000 0.872 525 G HN 0.628 nan 8.290 nan 0.000 0.475 526 Y N 0.476 120.049 120.300 -1.212 0.000 2.399 526 Y HA 0.398 4.950 4.550 0.003 0.000 0.327 526 Y C -1.328 174.412 175.900 -0.266 0.000 1.111 526 Y CA -0.924 56.754 58.100 -0.704 0.000 1.047 526 Y CB 2.376 40.561 38.460 -0.458 0.000 1.259 526 Y HN 0.514 nan 8.280 nan 0.000 0.434 527 D N 4.805 124.951 120.400 -0.423 0.000 2.393 527 D HA 0.279 4.920 4.640 0.003 0.000 0.232 527 D C 0.708 176.935 176.300 -0.122 0.000 1.192 527 D CA 0.595 54.514 54.000 -0.135 0.000 0.882 527 D CB 1.554 42.299 40.800 -0.092 0.000 1.038 527 D HN 0.801 nan 8.370 nan 0.000 0.499 528 A N 3.991 126.904 122.820 0.155 0.000 2.019 528 A HA -0.200 4.121 4.320 0.003 0.000 0.219 528 A C 1.931 179.602 177.584 0.145 0.000 1.164 528 A CA 1.327 53.514 52.037 0.251 0.000 0.644 528 A CB -0.314 18.794 19.000 0.180 0.000 0.805 528 A HN 0.693 nan 8.150 nan 0.000 0.449 529 Q N -0.586 119.260 119.800 0.077 0.000 2.049 529 Q HA -0.038 4.303 4.340 0.003 0.000 0.198 529 Q C 2.124 178.178 176.000 0.091 0.000 0.971 529 Q CA 1.383 57.217 55.803 0.052 0.000 0.833 529 Q CB -0.294 28.458 28.738 0.023 0.000 0.896 529 Q HN 0.561 nan 8.270 nan 0.000 0.434 530 A N 0.305 123.144 122.820 0.032 0.000 2.016 530 A HA -0.067 4.255 4.320 0.003 0.000 0.217 530 A C 0.067 177.619 177.584 -0.052 0.000 1.162 530 A CA 0.828 52.871 52.037 0.009 0.000 0.662 530 A CB 0.070 19.004 19.000 -0.109 0.000 0.812 530 A HN 0.533 nan 8.150 nan 0.000 0.450 531 E N -1.774 118.364 120.200 -0.102 0.000 2.313 531 E HA -0.167 4.184 4.350 0.003 0.000 0.190 531 E C -0.250 176.089 176.600 -0.434 0.000 1.406 531 E CA 0.871 57.213 56.400 -0.096 0.000 0.668 531 E CB -2.219 27.529 29.700 0.080 0.000 1.135 531 E HN 1.174 nan 8.360 nan 0.000 0.375 532 A N 1.406 123.588 122.820 -1.064 0.000 2.456 532 A HA 0.668 4.989 4.320 0.003 0.000 0.288 532 A C -2.696 174.207 177.584 -1.135 0.000 1.042 532 A CA -1.174 50.305 52.037 -0.930 0.000 0.738 532 A CB 2.034 20.463 19.000 -0.952 0.000 1.266 532 A HN 0.004 nan 8.150 nan 0.000 0.407 533 P HA 0.620 nan 4.420 nan 0.000 0.282 533 P C -0.763 176.235 177.300 -0.502 0.000 1.259 533 P CA -0.261 62.437 63.100 -0.669 0.000 0.826 533 P CB 0.887 32.304 31.700 -0.471 0.000 1.064 534 W N 0.474 121.624 121.300 -0.250 0.000 3.075 534 W HA 0.567 5.229 4.660 0.003 0.000 0.334 534 W C -1.767 175.006 176.519 0.424 0.000 1.243 534 W CA -1.337 56.090 57.345 0.137 0.000 1.170 534 W CB 0.992 30.513 29.460 0.101 0.000 1.452 534 W HN 0.209 nan 8.180 nan 0.000 0.572 535 V N -0.787 119.725 119.914 0.997 0.000 2.680 535 V HA 0.789 4.911 4.120 0.003 0.000 0.309 535 V C -1.867 174.853 176.094 1.044 0.000 1.052 535 V CA -0.502 62.341 62.300 0.906 0.000 0.908 535 V CB 2.280 34.454 31.823 0.585 0.000 1.001 535 V HN 0.700 nan 8.190 nan 0.000 0.431 536 W N 4.355 126.107 121.300 0.754 0.000 2.968 536 W HA 0.549 5.210 4.660 0.002 0.000 0.337 536 W C -1.127 175.452 176.519 0.100 0.000 1.060 536 W CA -1.036 56.545 57.345 0.392 0.000 1.240 536 W CB 1.779 31.357 29.460 0.196 0.000 1.370 536 W HN 0.787 nan 8.180 nan 0.000 0.459 537 N N 5.186 123.637 118.700 -0.415 0.000 2.485 537 N HA 0.216 4.958 4.740 0.003 0.000 0.243 537 N C 0.889 175.919 175.510 -0.800 0.000 0.987 537 N CA -0.029 52.520 53.050 -0.835 0.000 0.940 537 N CB 0.937 38.626 38.487 -1.330 0.000 1.122 537 N HN 0.681 nan 8.380 nan 0.000 0.509 538 R N 1.186 121.142 120.500 -0.907 0.000 2.189 538 R HA -0.072 4.270 4.340 0.003 0.000 0.223 538 R C 1.748 177.781 176.300 -0.444 0.000 1.092 538 R CA 0.858 56.411 56.100 -0.912 0.000 0.989 538 R CB 0.135 29.936 30.300 -0.832 0.000 0.876 538 R HN 0.486 nan 8.270 nan 0.000 0.457 539 S N -0.090 115.402 115.700 -0.348 0.000 2.356 539 S HA -0.096 4.375 4.470 0.003 0.000 0.219 539 S C 2.018 176.523 174.600 -0.158 0.000 1.036 539 S CA 1.566 59.640 58.200 -0.211 0.000 0.965 539 S CB -0.076 63.017 63.200 -0.178 0.000 0.864 539 S HN 0.468 nan 8.310 nan 0.000 0.471 540 T N -2.271 112.175 114.554 -0.180 0.000 3.067 540 T HA 0.322 4.673 4.350 0.003 0.000 0.261 540 T C 1.619 176.295 174.700 -0.039 0.000 1.110 540 T CA 1.050 63.091 62.100 -0.098 0.000 1.113 540 T CB -0.489 68.322 68.868 -0.095 0.000 0.917 540 T HN 1.057 nan 8.240 nan 0.000 0.499 541 G N 1.434 110.202 108.800 -0.054 0.000 2.153 541 G HA2 -0.259 3.702 3.960 0.003 0.000 0.252 541 G HA3 -0.259 3.702 3.960 0.003 0.000 0.252 541 G C -0.258 174.770 174.900 0.214 0.000 0.994 541 G CA 0.147 45.319 45.100 0.120 0.000 0.698 541 G HN 0.675 nan 8.290 nan 0.000 0.521 542 E N -0.612 119.668 120.200 0.134 0.000 2.324 542 E HA 0.488 4.839 4.350 0.003 0.000 0.271 542 E C -0.133 176.763 176.600 0.493 0.000 1.028 542 E CA -0.263 56.305 56.400 0.279 0.000 0.890 542 E CB 1.140 31.012 29.700 0.288 0.000 1.004 542 E HN 0.295 nan 8.360 nan 0.000 0.431 543 L N 5.110 126.631 121.223 0.496 0.000 2.438 543 L HA 0.502 4.844 4.340 0.003 0.000 0.270 543 L C -1.635 175.524 176.870 0.482 0.000 0.972 543 L CA -0.283 54.852 54.840 0.492 0.000 0.831 543 L CB 1.338 43.531 42.059 0.223 0.000 1.273 543 L HN 0.468 nan 8.230 nan 0.000 0.405 544 I N 3.395 124.257 120.570 0.487 0.000 2.498 544 I HA 0.433 4.605 4.170 0.003 0.000 0.290 544 I C -0.362 176.088 176.117 0.555 0.000 1.032 544 I CA -0.534 61.001 61.300 0.393 0.000 1.073 544 I CB 2.265 40.415 38.000 0.250 0.000 1.251 544 I HN 0.593 nan 8.210 nan 0.000 0.426 545 T N 6.403 121.218 114.554 0.435 0.000 2.797 545 T HA 0.783 5.134 4.350 0.003 0.000 0.279 545 T C -0.768 174.171 174.700 0.399 0.000 0.991 545 T CA -0.265 62.083 62.100 0.412 0.000 0.979 545 T CB 0.501 69.565 68.868 0.326 0.000 0.943 545 T HN 0.449 nan 8.240 nan 0.000 0.444 546 F N 1.309 121.331 119.950 0.121 0.000 3.016 546 F HA 0.765 5.293 4.527 0.002 0.000 0.324 546 F C -1.336 174.489 175.800 0.043 0.000 1.196 546 F CA -1.427 56.601 58.000 0.046 0.000 0.929 546 F CB 0.426 39.504 39.000 0.129 0.000 1.440 546 F HN 0.257 nan 8.300 nan 0.000 0.505 547 D N 0.977 121.445 120.400 0.113 0.000 2.185 547 D HA 0.388 5.030 4.640 0.003 0.000 0.247 547 D C -1.107 175.279 176.300 0.144 0.000 1.027 547 D CA 0.142 54.135 54.000 -0.011 0.000 0.861 547 D CB 1.723 42.491 40.800 -0.054 0.000 1.202 547 D HN 0.690 nan 8.370 nan 0.000 0.453 548 D N -0.689 119.761 120.400 0.083 0.000 2.727 548 D HA 0.083 4.725 4.640 0.003 0.000 0.264 548 D C 1.034 177.405 176.300 0.119 0.000 1.101 548 D CA -0.447 53.686 54.000 0.221 0.000 1.122 548 D CB 0.273 41.323 40.800 0.416 0.000 1.390 548 D HN 0.375 nan 8.370 nan 0.000 0.606 549 H N -0.252 118.857 119.070 0.065 0.000 2.289 549 H HA -0.119 4.438 4.556 0.002 0.000 0.296 549 H C 2.206 177.544 175.328 0.016 0.000 1.091 549 H CA 2.853 58.914 56.048 0.021 0.000 1.274 549 H CB 0.247 30.024 29.762 0.024 0.000 1.364 549 H HN 0.368 nan 8.280 nan 0.000 0.490 550 R N 0.031 120.608 120.500 0.129 0.000 2.080 550 R HA -0.153 4.188 4.340 0.003 0.000 0.236 550 R C 2.601 178.934 176.300 0.055 0.000 1.137 550 R CA 1.979 58.088 56.100 0.015 0.000 0.943 550 R CB -0.361 29.818 30.300 -0.201 0.000 0.846 550 R HN 0.539 nan 8.270 nan 0.000 0.431 551 S N -0.530 115.279 115.700 0.183 0.000 2.402 551 S HA -0.070 4.401 4.470 0.003 0.000 0.229 551 S C 2.020 176.624 174.600 0.007 0.000 1.021 551 S CA 1.237 59.524 58.200 0.146 0.000 0.974 551 S CB -0.287 62.958 63.200 0.075 0.000 0.800 551 S HN 0.178 nan 8.310 nan 0.000 0.484 552 V N 2.077 121.964 119.914 -0.044 0.000 2.453 552 V HA -0.030 4.092 4.120 0.003 0.000 0.247 552 V C 2.542 178.568 176.094 -0.112 0.000 1.048 552 V CA 1.396 63.639 62.300 -0.095 0.000 1.049 552 V CB -0.846 30.898 31.823 -0.131 0.000 0.672 552 V HN 0.454 nan 8.190 nan 0.000 0.457 553 L N 0.261 121.390 121.223 -0.156 0.000 2.042 553 L HA -0.206 4.136 4.340 0.003 0.000 0.210 553 L C 2.753 179.602 176.870 -0.035 0.000 1.076 553 L CA 1.726 56.488 54.840 -0.129 0.000 0.749 553 L CB -0.807 41.161 42.059 -0.152 0.000 0.893 553 L HN 0.388 nan 8.230 nan 0.000 0.432 554 A N -0.060 122.760 122.820 -0.000 0.000 1.933 554 A HA -0.216 4.105 4.320 0.003 0.000 0.218 554 A C 2.328 179.936 177.584 0.040 0.000 1.175 554 A CA 1.641 53.706 52.037 0.047 0.000 0.628 554 A CB -0.310 18.736 19.000 0.078 0.000 0.814 554 A HN 0.323 nan 8.150 nan 0.000 0.444 555 K N -0.855 119.539 120.400 -0.009 0.000 2.057 555 K HA -0.073 4.249 4.320 0.003 0.000 0.206 555 K C 2.184 178.821 176.600 0.063 0.000 1.050 555 K CA 1.003 57.286 56.287 -0.005 0.000 0.935 555 K CB -0.455 32.016 32.500 -0.049 0.000 0.715 555 K HN 0.460 nan 8.250 nan 0.000 0.439 556 G N 1.490 110.297 108.800 0.011 0.000 2.446 556 G HA2 -0.347 3.615 3.960 0.003 0.000 0.217 556 G HA3 -0.347 3.615 3.960 0.003 0.000 0.217 556 G C 1.357 176.279 174.900 0.037 0.000 1.168 556 G CA 1.299 46.400 45.100 0.003 0.000 0.771 556 G HN 0.285 nan 8.290 nan 0.000 0.551 557 N N -0.695 118.037 118.700 0.053 0.000 2.166 557 N HA -0.157 4.584 4.740 0.003 0.000 0.186 557 N C 1.872 177.446 175.510 0.106 0.000 1.019 557 N CA 1.315 54.407 53.050 0.069 0.000 0.856 557 N CB -0.385 38.148 38.487 0.077 0.000 0.993 557 N HN 0.432 nan 8.380 nan 0.000 0.426 558 Y N 0.565 120.871 120.300 0.009 0.000 2.145 558 Y HA -0.087 4.465 4.550 0.003 0.000 0.286 558 Y C 2.239 178.144 175.900 0.007 0.000 1.145 558 Y CA 1.899 60.007 58.100 0.013 0.000 1.148 558 Y CB -0.700 37.742 38.460 -0.030 0.000 0.981 558 Y HN 0.158 nan 8.280 nan 0.000 0.507 559 A N 0.506 123.394 122.820 0.113 0.000 1.902 559 A HA -0.208 4.113 4.320 0.003 0.000 0.217 559 A C 2.217 179.779 177.584 -0.037 0.000 1.181 559 A CA 2.016 54.069 52.037 0.026 0.000 0.623 559 A CB -0.579 18.464 19.000 0.072 0.000 0.818 559 A HN 0.532 nan 8.150 nan 0.000 0.443 560 K N -0.100 120.290 120.400 -0.017 0.000 2.057 560 K HA -0.093 4.228 4.320 0.003 0.000 0.207 560 K C 2.356 178.929 176.600 -0.045 0.000 1.049 560 K CA 1.567 57.841 56.287 -0.021 0.000 0.931 560 K CB -0.259 32.239 32.500 -0.004 0.000 0.714 560 K HN 0.440 nan 8.250 nan 0.000 0.440 561 S N 1.435 117.094 115.700 -0.068 0.000 2.368 561 S HA -0.060 4.411 4.470 0.003 0.000 0.225 561 S C 1.815 176.341 174.600 -0.123 0.000 1.030 561 S CA 1.035 59.184 58.200 -0.084 0.000 0.999 561 S CB -0.098 63.052 63.200 -0.084 0.000 0.844 561 S HN 0.219 nan 8.310 nan 0.000 0.459 562 L N 0.518 121.621 121.223 -0.200 0.000 2.567 562 L HA 0.233 4.575 4.340 0.003 0.000 0.225 562 L C 1.432 178.240 176.870 -0.103 0.000 1.119 562 L CA 0.266 54.993 54.840 -0.188 0.000 0.871 562 L CB -0.618 41.250 42.059 -0.318 0.000 1.036 562 L HN 0.481 nan 8.230 nan 0.000 0.459 563 G N 1.482 110.238 108.800 -0.074 0.000 2.272 563 G HA2 -0.263 3.698 3.960 0.003 0.000 0.280 563 G HA3 -0.263 3.698 3.960 0.003 0.000 0.280 563 G C 0.172 175.060 174.900 -0.019 0.000 1.067 563 G CA -0.096 44.983 45.100 -0.035 0.000 0.902 563 G HN 0.223 nan 8.290 nan 0.000 0.500 564 L N -0.902 120.308 121.223 -0.022 0.000 2.476 564 L HA 0.422 4.763 4.340 0.003 0.000 0.264 564 L C 2.194 179.081 176.870 0.029 0.000 1.224 564 L CA -0.007 54.839 54.840 0.010 0.000 0.821 564 L CB 0.226 42.303 42.059 0.030 0.000 1.101 564 L HN 0.270 nan 8.230 nan 0.000 0.488 565 A N 1.005 123.855 122.820 0.049 0.000 1.972 565 A HA 0.265 4.586 4.320 0.003 0.000 0.219 565 A C 1.028 178.614 177.584 0.003 0.000 1.169 565 A CA 1.574 53.646 52.037 0.058 0.000 0.635 565 A CB -0.445 18.620 19.000 0.108 0.000 0.810 565 A HN 1.032 nan 8.150 nan 0.000 0.446 566 G N -2.626 106.181 108.800 0.011 0.000 2.373 566 G HA2 0.353 4.314 3.960 0.003 0.000 0.250 566 G HA3 0.353 4.314 3.960 0.003 0.000 0.250 566 G C -1.301 173.640 174.900 0.069 0.000 1.304 566 G CA -0.448 44.658 45.100 0.010 0.000 0.948 566 G HN 0.505 nan 8.290 nan 0.000 0.474 567 L N 0.316 121.582 121.223 0.072 0.000 2.341 567 L HA 0.893 5.234 4.340 0.003 0.000 0.267 567 L C -0.382 176.646 176.870 0.264 0.000 1.009 567 L CA -0.985 53.936 54.840 0.134 0.000 0.819 567 L CB 2.049 44.118 42.059 0.016 0.000 1.323 567 L HN 0.819 nan 8.230 nan 0.000 0.425 568 F N -0.177 119.861 119.950 0.147 0.000 2.650 568 F HA 0.905 5.433 4.527 0.002 0.000 0.320 568 F C -0.718 175.208 175.800 0.210 0.000 1.091 568 F CA -0.810 57.292 58.000 0.170 0.000 0.962 568 F CB 1.811 40.941 39.000 0.215 0.000 1.363 568 F HN 0.435 nan 8.300 nan 0.000 0.482 569 S N 0.857 116.629 115.700 0.120 0.000 2.564 569 S HA 0.597 5.069 4.470 0.003 0.000 0.274 569 S C -2.158 172.622 174.600 0.300 0.000 1.124 569 S CA -0.610 57.612 58.200 0.035 0.000 0.869 569 S CB 2.117 65.333 63.200 0.026 0.000 1.105 569 S HN 1.245 nan 8.310 nan 0.000 0.472 570 W N 3.104 124.379 121.300 -0.043 0.000 2.830 570 W HA 0.492 5.154 4.660 0.002 0.000 0.335 570 W C -1.562 174.945 176.519 -0.020 0.000 1.043 570 W CA -0.475 56.839 57.345 -0.051 0.000 1.239 570 W CB 1.711 31.017 29.460 -0.255 0.000 1.378 570 W HN 1.073 nan 8.180 nan 0.000 0.456 571 E N 3.506 123.354 120.200 -0.586 0.000 2.288 571 E HA 0.317 4.669 4.350 0.003 0.000 0.268 571 E C 0.798 177.102 176.600 -0.494 0.000 0.885 571 E CA -0.762 55.146 56.400 -0.819 0.000 0.767 571 E CB 2.040 30.779 29.700 -1.602 0.000 1.220 571 E HN 0.287 nan 8.360 nan 0.000 0.427 572 I N 0.188 120.518 120.570 -0.400 0.000 2.423 572 I HA -0.266 3.905 4.170 0.003 0.000 0.254 572 I C 1.791 177.518 176.117 -0.650 0.000 1.151 572 I CA 1.494 62.592 61.300 -0.337 0.000 1.421 572 I CB -0.972 36.944 38.000 -0.141 0.000 1.079 572 I HN 0.668 nan 8.210 nan 0.000 0.431 573 D N 1.993 121.772 120.400 -1.035 0.000 2.263 573 D HA -0.164 4.477 4.640 0.003 0.000 0.208 573 D C 1.891 177.852 176.300 -0.566 0.000 0.971 573 D CA 1.385 54.555 54.000 -1.383 0.000 0.867 573 D CB 0.019 40.145 40.800 -1.123 0.000 0.929 573 D HN 0.539 nan 8.370 nan 0.000 0.492 574 A N 0.281 122.888 122.820 -0.355 0.000 2.238 574 A HA 0.040 4.362 4.320 0.003 0.000 0.210 574 A C 0.715 178.332 177.584 0.056 0.000 1.179 574 A CA -0.032 51.956 52.037 -0.080 0.000 0.827 574 A CB 0.024 19.009 19.000 -0.026 0.000 0.856 574 A HN 0.102 nan 8.150 nan 0.000 0.488 575 D N 0.063 120.463 120.400 -0.001 0.000 2.264 575 D HA 0.226 4.867 4.640 0.003 0.000 0.249 575 D C 0.660 177.048 176.300 0.147 0.000 1.070 575 D CA -0.146 53.921 54.000 0.111 0.000 0.912 575 D CB 0.721 41.536 40.800 0.025 0.000 1.193 575 D HN 0.258 nan 8.370 nan 0.000 0.427 576 N N 1.850 120.686 118.700 0.226 0.000 2.236 576 N HA 0.187 4.929 4.740 0.003 0.000 0.196 576 N C 1.135 176.736 175.510 0.151 0.000 1.114 576 N CA 0.455 53.610 53.050 0.175 0.000 0.859 576 N CB 0.956 39.538 38.487 0.158 0.000 0.982 576 N HN 0.554 nan 8.380 nan 0.000 0.493 577 G N 0.327 109.213 108.800 0.143 0.000 2.391 577 G HA2 -0.266 3.695 3.960 0.003 0.000 0.204 577 G HA3 -0.266 3.695 3.960 0.003 0.000 0.204 577 G C 0.597 175.569 174.900 0.119 0.000 1.012 577 G CA 0.253 45.426 45.100 0.123 0.000 0.651 577 G HN 0.272 nan 8.290 nan 0.000 0.494 578 D N 1.070 121.552 120.400 0.136 0.000 2.104 578 D HA -0.079 4.563 4.640 0.003 0.000 0.194 578 D C 2.594 178.902 176.300 0.013 0.000 0.994 578 D CA 1.357 55.428 54.000 0.119 0.000 0.830 578 D CB -0.085 40.840 40.800 0.208 0.000 0.959 578 D HN 0.406 nan 8.370 nan 0.000 0.452 579 I N 0.406 120.889 120.570 -0.144 0.000 2.163 579 I HA -0.161 4.011 4.170 0.003 0.000 0.240 579 I C 2.452 178.534 176.117 -0.058 0.000 1.081 579 I CA 0.547 61.739 61.300 -0.181 0.000 1.353 579 I CB -1.110 36.722 38.000 -0.280 0.000 1.054 579 I HN 0.045 nan 8.210 nan 0.000 0.407 580 L N 1.590 122.817 121.223 0.007 0.000 2.083 580 L HA -0.171 4.170 4.340 0.003 0.000 0.209 580 L C 2.120 179.062 176.870 0.120 0.000 1.083 580 L CA 1.738 56.626 54.840 0.080 0.000 0.752 580 L CB -1.009 41.123 42.059 0.123 0.000 0.899 580 L HN 0.188 nan 8.230 nan 0.000 0.433 581 N N 0.310 119.090 118.700 0.132 0.000 2.036 581 N HA -0.182 4.559 4.740 0.003 0.000 0.195 581 N C 1.835 177.364 175.510 0.032 0.000 1.037 581 N CA 1.854 55.013 53.050 0.182 0.000 0.855 581 N CB -0.622 38.036 38.487 0.286 0.000 1.033 581 N HN 0.510 nan 8.380 nan 0.000 0.423 582 A N 0.505 123.330 122.820 0.010 0.000 2.015 582 A HA -0.054 4.267 4.320 0.003 0.000 0.219 582 A C 2.261 179.732 177.584 -0.188 0.000 1.163 582 A CA 1.080 53.010 52.037 -0.179 0.000 0.646 582 A CB -0.441 18.382 19.000 -0.295 0.000 0.806 582 A HN 0.219 nan 8.150 nan 0.000 0.448 583 M N -1.426 118.094 119.600 -0.134 0.000 2.086 583 M HA -0.148 4.334 4.480 0.003 0.000 0.261 583 M C 2.176 178.328 176.300 -0.247 0.000 1.067 583 M CA 1.498 56.701 55.300 -0.162 0.000 1.116 583 M CB -0.552 31.970 32.600 -0.131 0.000 1.348 583 M HN 0.499 nan 8.290 nan 0.000 0.407 584 H N -0.098 118.768 119.070 -0.340 0.000 2.357 584 H HA -0.095 4.462 4.556 0.002 0.000 0.301 584 H C 1.927 177.019 175.328 -0.394 0.000 1.082 584 H CA 1.555 57.306 56.048 -0.494 0.000 1.342 584 H CB -0.157 28.946 29.762 -1.098 0.000 1.389 584 H HN 0.518 nan 8.280 nan 0.000 0.511 585 E N -0.010 120.044 120.200 -0.242 0.000 2.150 585 E HA -0.092 4.260 4.350 0.003 0.000 0.193 585 E C 2.429 178.993 176.600 -0.061 0.000 0.985 585 E CA 0.635 56.995 56.400 -0.066 0.000 0.814 585 E CB -0.101 29.626 29.700 0.045 0.000 0.752 585 E HN 0.426 nan 8.360 nan 0.000 0.466 586 G N 0.574 109.307 108.800 -0.112 0.000 2.484 586 G HA2 -0.170 3.791 3.960 0.003 0.000 0.218 586 G HA3 -0.170 3.791 3.960 0.003 0.000 0.218 586 G C 1.403 176.269 174.900 -0.056 0.000 1.130 586 G CA 0.298 45.347 45.100 -0.085 0.000 0.784 586 G HN 0.073 nan 8.290 nan 0.000 0.543 587 M N 0.841 120.395 119.600 -0.077 0.000 2.428 587 M HA 0.400 4.882 4.480 0.003 0.000 0.239 587 M C 1.567 177.853 176.300 -0.023 0.000 1.121 587 M CA -0.956 54.310 55.300 -0.057 0.000 1.019 587 M CB -0.377 32.161 32.600 -0.102 0.000 1.485 587 M HN 0.186 nan 8.290 nan 0.000 0.484 588 A N 0.000 122.816 122.820 -0.007 0.000 2.254 588 A HA 0.000 4.322 4.320 0.003 0.000 0.244 588 A CA 0.000 52.054 52.037 0.029 0.000 0.836 588 A CB 0.000 19.032 19.000 0.053 0.000 0.831 588 A HN 0.000 nan 8.150 nan 0.000 0.486