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 1npn_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WAVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.607 177.584 0.038 0.000 1.274 4 A CA 0.000 52.076 52.037 0.065 0.000 0.836 4 A CB 0.000 19.062 19.000 0.104 0.000 0.831 5 T N -0.400 114.160 114.554 0.011 0.000 2.874 5 T HA 0.612 4.963 4.350 0.001 0.000 0.281 5 T C 1.504 176.185 174.700 -0.031 0.000 0.994 5 T CA 0.321 62.418 62.100 -0.005 0.000 1.015 5 T CB 1.336 70.199 68.868 -0.008 0.000 1.028 5 T HN 2.038 nan 8.240 nan 0.000 0.523 6 A N 1.101 123.901 122.820 -0.033 0.000 1.908 6 A HA 0.111 4.431 4.320 0.001 0.000 0.218 6 A C 2.631 180.176 177.584 -0.066 0.000 1.181 6 A CA 2.002 54.005 52.037 -0.056 0.000 0.627 6 A CB -1.578 17.399 19.000 -0.039 0.000 0.818 6 A HN 1.245 nan 8.150 nan 0.000 0.445 7 A N -0.300 122.493 122.820 -0.046 0.000 1.877 7 A HA -0.172 4.149 4.320 0.001 0.000 0.216 7 A C 1.915 179.467 177.584 -0.053 0.000 1.186 7 A CA 1.678 53.688 52.037 -0.045 0.000 0.620 7 A CB -0.558 18.424 19.000 -0.030 0.000 0.822 7 A HN 0.632 nan 8.150 nan 0.000 0.443 8 E N -0.407 119.765 120.200 -0.047 0.000 2.077 8 E HA -0.172 4.179 4.350 0.001 0.000 0.193 8 E C 1.854 178.406 176.600 -0.081 0.000 0.989 8 E CA 1.168 57.541 56.400 -0.044 0.000 0.800 8 E CB -0.215 29.474 29.700 -0.019 0.000 0.746 8 E HN 0.532 nan 8.360 nan 0.000 0.452 9 I N 1.050 121.539 120.570 -0.137 0.000 2.202 9 I HA -0.192 3.978 4.170 0.001 0.000 0.242 9 I C 2.453 178.445 176.117 -0.208 0.000 1.091 9 I CA 1.108 62.247 61.300 -0.269 0.000 1.368 9 I CB -1.567 36.181 38.000 -0.420 0.000 1.058 9 I HN 0.010 nan 8.210 nan 0.000 0.410 10 A N 0.640 123.372 122.820 -0.147 0.000 2.076 10 A HA -0.073 4.247 4.320 0.001 0.000 0.220 10 A C 2.386 179.918 177.584 -0.086 0.000 1.160 10 A CA 1.817 53.788 52.037 -0.110 0.000 0.653 10 A CB -0.614 18.338 19.000 -0.081 0.000 0.801 10 A HN 0.427 nan 8.150 nan 0.000 0.455 11 A N -0.881 121.893 122.820 -0.077 0.000 2.178 11 A HA 0.429 4.750 4.320 0.001 0.000 0.211 11 A C 0.934 178.486 177.584 -0.053 0.000 1.157 11 A CA -0.230 51.774 52.037 -0.056 0.000 0.780 11 A CB -0.264 18.710 19.000 -0.042 0.000 0.828 11 A HN 0.428 nan 8.150 nan 0.000 0.476 12 L N 1.595 122.778 121.223 -0.068 0.000 2.467 12 L HA 0.184 4.524 4.340 0.001 0.000 0.270 12 L C -1.803 175.037 176.870 -0.049 0.000 1.205 12 L CA -1.629 53.181 54.840 -0.049 0.000 0.828 12 L CB 0.069 42.097 42.059 -0.051 0.000 1.101 12 L HN 0.175 nan 8.230 nan 0.000 0.479 13 P HA 0.181 nan 4.420 nan 0.000 0.272 13 P C -1.053 176.219 177.300 -0.047 0.000 1.223 13 P CA -0.262 62.814 63.100 -0.039 0.000 0.784 13 P CB 0.761 32.443 31.700 -0.031 0.000 0.923 14 R N 0.935 121.401 120.500 -0.057 0.000 2.589 14 R HA 0.458 4.799 4.340 0.001 0.000 0.293 14 R C -0.085 176.167 176.300 -0.081 0.000 0.963 14 R CA -0.684 55.373 56.100 -0.072 0.000 0.905 14 R CB 1.839 32.093 30.300 -0.077 0.000 1.144 14 R HN 0.528 nan 8.270 nan 0.000 0.459 15 Q N 2.469 122.203 119.800 -0.110 0.000 2.274 15 Q HA 0.254 4.595 4.340 0.001 0.000 0.268 15 Q C -1.396 174.480 176.000 -0.207 0.000 1.015 15 Q CA -0.663 55.063 55.803 -0.128 0.000 0.775 15 Q CB 1.726 30.401 28.738 -0.104 0.000 1.256 15 Q HN 0.354 nan 8.270 nan 0.000 0.442 16 K N 2.621 122.910 120.400 -0.184 0.000 2.276 16 K HA 0.395 4.715 4.320 0.001 0.000 0.285 16 K C -0.972 175.470 176.600 -0.265 0.000 1.062 16 K CA -0.362 55.790 56.287 -0.226 0.000 0.918 16 K CB 1.478 33.895 32.500 -0.139 0.000 1.055 16 K HN 0.376 nan 8.250 nan 0.000 0.477 17 V N 4.259 123.916 119.914 -0.429 0.000 2.483 17 V HA 0.145 4.266 4.120 0.001 0.000 0.295 17 V C -0.132 175.825 176.094 -0.228 0.000 1.035 17 V CA -0.839 61.211 62.300 -0.417 0.000 0.896 17 V CB 1.696 33.045 31.823 -0.789 0.000 0.986 17 V HN 0.739 nan 8.190 nan 0.000 0.447 18 E N 5.516 125.649 120.200 -0.112 0.000 2.109 18 E HA 0.434 4.785 4.350 0.001 0.000 0.278 18 E C -0.839 175.806 176.600 0.076 0.000 0.954 18 E CA -0.605 55.795 56.400 -0.001 0.000 0.779 18 E CB 1.591 31.301 29.700 0.016 0.000 1.093 18 E HN 0.491 nan 8.360 nan 0.000 0.401 19 L N 2.272 123.580 121.223 0.143 0.000 2.452 19 L HA 0.289 4.630 4.340 0.001 0.000 0.267 19 L C 0.542 177.536 176.870 0.207 0.000 1.188 19 L CA -0.752 54.225 54.840 0.228 0.000 0.821 19 L CB 0.993 43.191 42.059 0.231 0.000 1.102 19 L HN 0.520 nan 8.230 nan 0.000 0.470 20 V N -2.045 118.020 119.914 0.252 0.000 2.864 20 V HA 0.506 4.627 4.120 0.001 0.000 0.314 20 V C -0.753 175.485 176.094 0.240 0.000 1.073 20 V CA -1.101 61.332 62.300 0.222 0.000 0.956 20 V CB 1.974 33.934 31.823 0.228 0.000 1.023 20 V HN 0.530 nan 8.190 nan 0.000 0.435 21 D N 3.451 123.988 120.400 0.227 0.000 2.390 21 D HA 0.374 5.015 4.640 0.001 0.000 0.249 21 D C -2.437 174.008 176.300 0.241 0.000 1.144 21 D CA -1.013 53.117 54.000 0.216 0.000 0.880 21 D CB 1.092 42.000 40.800 0.181 0.000 1.182 21 D HN 0.502 nan 8.370 nan 0.000 0.451 22 P HA 0.018 nan 4.420 nan 0.000 0.269 22 P C -1.778 175.499 177.300 -0.038 0.000 1.211 22 P CA -0.763 62.386 63.100 0.083 0.000 0.781 22 P CB 0.136 31.827 31.700 -0.014 0.000 0.877 23 P HA 0.030 nan 4.420 nan 0.000 0.249 23 P C -0.163 177.090 177.300 -0.079 0.000 1.229 23 P CA 0.348 63.326 63.100 -0.204 0.000 0.788 23 P CB 0.090 31.580 31.700 -0.350 0.000 1.072 24 F N 0.092 120.148 119.950 0.178 0.000 2.444 24 F HA 0.210 4.738 4.527 0.001 0.000 0.331 24 F C 1.110 176.985 175.800 0.125 0.000 1.167 24 F CA -0.421 57.662 58.000 0.138 0.000 1.262 24 F CB 0.594 39.663 39.000 0.115 0.000 1.196 24 F HN -0.346 nan 8.300 nan 0.000 0.583 25 V N 0.985 121.069 119.914 0.284 0.000 2.656 25 V HA 0.184 4.305 4.120 0.001 0.000 0.307 25 V C -0.051 176.158 176.094 0.192 0.000 1.051 25 V CA -1.092 61.307 62.300 0.166 0.000 0.893 25 V CB 1.493 33.353 31.823 0.062 0.000 0.999 25 V HN 0.790 nan 8.190 nan 0.000 0.426 26 H N 2.925 122.140 119.070 0.240 0.000 2.929 26 H HA 0.386 4.943 4.556 0.001 0.000 0.358 26 H C 0.255 175.763 175.328 0.300 0.000 1.111 26 H CA 0.034 56.222 56.048 0.233 0.000 1.409 26 H CB 0.844 30.745 29.762 0.232 0.000 1.373 26 H HN 0.803 nan 8.280 nan 0.000 0.610 27 A N 3.532 126.586 122.820 0.391 0.000 2.531 27 A HA 0.187 4.508 4.320 0.001 0.000 0.236 27 A C 0.147 177.975 177.584 0.407 0.000 1.062 27 A CA 0.504 52.689 52.037 0.247 0.000 0.760 27 A CB -0.256 18.825 19.000 0.135 0.000 0.995 27 A HN 1.057 nan 8.150 nan 0.000 0.501 28 H N -0.571 118.601 119.070 0.170 0.000 2.967 28 H HA 0.628 5.184 4.556 0.001 0.000 0.318 28 H C -1.369 174.032 175.328 0.123 0.000 1.375 28 H CA -0.146 56.013 56.048 0.184 0.000 1.132 28 H CB 0.778 30.640 29.762 0.166 0.000 1.848 28 H HN 0.654 nan 8.280 nan 0.000 0.524 29 S N -0.081 115.753 115.700 0.224 0.000 2.454 29 S HA 0.170 4.640 4.470 0.001 0.000 0.306 29 S C 0.807 175.571 174.600 0.274 0.000 1.100 29 S CA -0.471 57.792 58.200 0.104 0.000 1.087 29 S CB 1.741 64.974 63.200 0.055 0.000 1.019 29 S HN 0.658 nan 8.310 nan 0.000 0.480 30 Q N 2.157 122.017 119.800 0.100 0.000 2.030 30 Q HA -0.041 4.299 4.340 0.001 0.000 0.204 30 Q C 0.221 176.353 176.000 0.219 0.000 0.986 30 Q CA 1.268 57.137 55.803 0.109 0.000 0.843 30 Q CB -0.075 28.540 28.738 -0.204 0.000 0.904 30 Q HN 0.578 nan 8.270 nan 0.000 0.420 31 V N 1.448 121.392 119.914 0.050 0.000 2.498 31 V HA 0.274 4.395 4.120 0.001 0.000 0.279 31 V C -0.042 175.959 176.094 -0.155 0.000 1.048 31 V CA -0.632 61.660 62.300 -0.013 0.000 0.967 31 V CB 0.989 32.784 31.823 -0.047 0.000 0.988 31 V HN 0.285 nan 8.190 nan 0.000 0.473 32 A N 4.598 127.163 122.820 -0.424 0.000 2.546 32 A HA 0.134 4.455 4.320 0.001 0.000 0.243 32 A C 0.466 177.888 177.584 -0.270 0.000 1.063 32 A CA 0.042 51.679 52.037 -0.668 0.000 0.757 32 A CB -0.172 18.462 19.000 -0.610 0.000 0.991 32 A HN 0.878 nan 8.150 nan 0.000 0.503 33 E N 1.914 121.995 120.200 -0.197 0.000 1.936 33 E HA 0.453 4.804 4.350 0.001 0.000 0.267 33 E C 0.700 177.248 176.600 -0.086 0.000 1.076 33 E CA 0.580 56.919 56.400 -0.102 0.000 0.870 33 E CB 0.291 29.955 29.700 -0.060 0.000 1.093 33 E HN 1.261 nan 8.360 nan 0.000 0.411 34 G N 1.976 110.729 108.800 -0.080 0.000 2.631 34 G HA2 -0.124 3.837 3.960 0.001 0.000 0.504 34 G HA3 -0.124 3.837 3.960 0.001 0.000 0.504 34 G C 0.241 175.108 174.900 -0.056 0.000 1.306 34 G CA -0.829 44.237 45.100 -0.057 0.000 0.897 34 G HN 0.623 nan 8.290 nan 0.000 0.520 35 G N -0.222 108.558 108.800 -0.033 0.000 2.588 35 G HA2 0.639 4.600 3.960 0.001 0.000 0.278 35 G HA3 0.639 4.600 3.960 0.001 0.000 0.278 35 G C -2.089 172.807 174.900 -0.006 0.000 1.307 35 G CA -0.257 44.832 45.100 -0.019 0.000 1.016 35 G HN 0.683 nan 8.290 nan 0.000 0.503 36 P HA 0.159 nan 4.420 nan 0.000 0.264 36 P C -0.375 176.963 177.300 0.063 0.000 1.183 36 P CA 0.470 63.599 63.100 0.050 0.000 0.763 36 P CB 0.477 32.228 31.700 0.085 0.000 0.807 37 K N 0.246 120.690 120.400 0.074 0.000 2.439 37 K HA 0.684 5.005 4.320 0.001 0.000 0.260 37 K C -1.392 175.260 176.600 0.087 0.000 1.032 37 K CA -1.170 55.148 56.287 0.052 0.000 0.882 37 K CB 1.068 33.573 32.500 0.008 0.000 1.420 37 K HN -0.034 nan 8.250 nan 0.000 0.455 38 V N 2.002 121.927 119.914 0.018 0.000 2.333 38 V HA 0.197 4.317 4.120 0.001 0.000 0.274 38 V C -0.560 175.495 176.094 -0.064 0.000 1.028 38 V CA -0.806 61.494 62.300 -0.000 0.000 0.851 38 V CB 1.174 32.951 31.823 -0.076 0.000 1.000 38 V HN 0.502 nan 8.190 nan 0.000 0.456 39 V N 5.162 125.030 119.914 -0.077 0.000 2.383 39 V HA 0.354 4.474 4.120 0.001 0.000 0.275 39 V C 0.223 176.129 176.094 -0.314 0.000 1.036 39 V CA -0.621 61.555 62.300 -0.207 0.000 0.889 39 V CB 1.104 32.846 31.823 -0.136 0.000 0.985 39 V HN 0.882 nan 8.190 nan 0.000 0.459 40 E N 4.414 124.353 120.200 -0.436 0.000 2.175 40 E HA 0.658 5.008 4.350 0.001 0.000 0.278 40 E C -1.391 174.862 176.600 -0.578 0.000 0.969 40 E CA -0.253 55.939 56.400 -0.346 0.000 0.796 40 E CB 1.656 31.233 29.700 -0.204 0.000 1.104 40 E HN 0.554 nan 8.360 nan 0.000 0.395 41 F N 0.358 120.272 119.950 -0.061 0.000 2.588 41 F HA 0.446 4.974 4.527 0.001 0.000 0.310 41 F C 0.044 175.834 175.800 -0.017 0.000 1.082 41 F CA -0.737 57.234 58.000 -0.048 0.000 0.929 41 F CB 2.517 41.489 39.000 -0.045 0.000 1.254 41 F HN 0.170 nan 8.300 nan 0.000 0.455 42 T N 3.428 118.096 114.554 0.189 0.000 2.886 42 T HA 0.687 5.037 4.350 0.001 0.000 0.292 42 T C -0.754 174.023 174.700 0.129 0.000 1.012 42 T CA -0.687 61.489 62.100 0.126 0.000 0.982 42 T CB 1.417 70.331 68.868 0.078 0.000 1.018 42 T HN 0.421 nan 8.240 nan 0.000 0.451 43 M N 2.706 122.377 119.600 0.119 0.000 2.326 43 M HA 0.473 4.953 4.480 0.001 0.000 0.292 43 M C -1.234 175.144 176.300 0.130 0.000 1.081 43 M CA -0.948 54.430 55.300 0.130 0.000 0.919 43 M CB 2.573 35.257 32.600 0.139 0.000 1.634 43 M HN 0.249 nan 8.290 nan 0.000 0.451 44 V N 4.467 124.449 119.914 0.112 0.000 2.427 44 V HA 0.423 4.543 4.120 0.001 0.000 0.286 44 V C 0.060 176.193 176.094 0.065 0.000 1.034 44 V CA -0.788 61.561 62.300 0.082 0.000 0.893 44 V CB 1.705 33.566 31.823 0.062 0.000 0.982 44 V HN 0.606 nan 8.190 nan 0.000 0.452 45 I N 4.624 125.205 120.570 0.018 0.000 2.441 45 I HA 0.371 4.541 4.170 0.001 0.000 0.287 45 I C 0.339 176.403 176.117 -0.088 0.000 1.049 45 I CA -0.074 61.166 61.300 -0.101 0.000 1.381 45 I CB 0.859 38.719 38.000 -0.233 0.000 1.409 45 I HN 0.614 nan 8.210 nan 0.000 0.523 46 E N 5.949 126.083 120.200 -0.111 0.000 2.218 46 E HA 0.327 4.677 4.350 0.001 0.000 0.263 46 E C -0.824 175.722 176.600 -0.090 0.000 0.879 46 E CA -0.524 55.837 56.400 -0.064 0.000 0.762 46 E CB 1.916 31.602 29.700 -0.024 0.000 1.166 46 E HN 0.472 nan 8.360 nan 0.000 0.415 47 E N 3.253 123.424 120.200 -0.049 0.000 2.089 47 E HA 0.222 4.572 4.350 0.001 0.000 0.284 47 E C -0.179 176.420 176.600 -0.001 0.000 1.023 47 E CA -0.248 56.139 56.400 -0.023 0.000 0.819 47 E CB 0.887 30.615 29.700 0.047 0.000 1.076 47 E HN 0.347 nan 8.360 nan 0.000 0.396 48 K N 1.665 122.049 120.400 -0.027 0.000 2.533 48 K HA 0.462 4.783 4.320 0.001 0.000 0.272 48 K C -0.834 175.701 176.600 -0.108 0.000 0.985 48 K CA -1.106 55.155 56.287 -0.043 0.000 0.876 48 K CB 1.779 34.255 32.500 -0.041 0.000 1.452 48 K HN 0.008 nan 8.250 nan 0.000 0.439 49 K N 1.701 122.008 120.400 -0.156 0.000 2.218 49 K HA 0.383 4.703 4.320 0.001 0.000 0.276 49 K C -0.136 176.351 176.600 -0.188 0.000 1.022 49 K CA -0.546 55.582 56.287 -0.266 0.000 0.946 49 K CB 0.632 32.968 32.500 -0.274 0.000 1.000 49 K HN 0.628 nan 8.250 nan 0.000 0.468 50 I N -1.352 119.085 120.570 -0.222 0.000 2.730 50 I HA 0.420 4.591 4.170 0.001 0.000 0.298 50 I C -0.735 175.251 176.117 -0.218 0.000 1.089 50 I CA -1.313 59.879 61.300 -0.180 0.000 1.041 50 I CB 1.966 39.874 38.000 -0.154 0.000 1.235 50 I HN 0.084 nan 8.210 nan 0.000 0.423 51 V N 5.612 125.426 119.914 -0.167 0.000 2.370 51 V HA 0.206 4.326 4.120 0.001 0.000 0.279 51 V C 0.748 176.734 176.094 -0.181 0.000 1.029 51 V CA -0.327 61.871 62.300 -0.169 0.000 0.870 51 V CB 1.233 32.991 31.823 -0.108 0.000 0.984 51 V HN 0.818 nan 8.190 nan 0.000 0.451 52 I N 1.014 121.429 120.570 -0.259 0.000 3.968 52 I HA 0.407 4.578 4.170 0.001 0.000 0.328 52 I C 0.300 176.327 176.117 -0.149 0.000 1.290 52 I CA -0.055 61.097 61.300 -0.247 0.000 1.163 52 I CB -0.265 37.458 38.000 -0.462 0.000 1.024 52 I HN 0.672 nan 8.210 nan 0.000 0.413 53 D N -0.604 119.728 120.400 -0.115 0.000 2.626 53 D HA 0.205 4.846 4.640 0.001 0.000 0.278 53 D C -0.062 176.230 176.300 -0.012 0.000 1.211 53 D CA -0.202 53.787 54.000 -0.019 0.000 0.903 53 D CB 0.320 41.167 40.800 0.078 0.000 1.408 53 D HN 0.008 nan 8.370 nan 0.000 0.454 54 D N -0.952 119.455 120.400 0.012 0.000 2.363 54 D HA 0.121 4.761 4.640 0.001 0.000 0.226 54 D C 1.184 177.496 176.300 0.021 0.000 1.020 54 D CA 0.410 54.416 54.000 0.010 0.000 0.892 54 D CB -0.296 40.512 40.800 0.012 0.000 0.900 54 D HN 0.435 nan 8.370 nan 0.000 0.531 55 A N -0.115 122.730 122.820 0.041 0.000 2.275 55 A HA 0.563 4.884 4.320 0.001 0.000 0.212 55 A C 1.864 179.474 177.584 0.043 0.000 1.201 55 A CA 0.217 52.290 52.037 0.061 0.000 0.843 55 A CB -0.563 18.512 19.000 0.125 0.000 0.873 55 A HN 0.514 nan 8.150 nan 0.000 0.492 56 G N -0.513 108.290 108.800 0.006 0.000 2.147 56 G HA2 -0.235 3.725 3.960 0.001 0.000 0.244 56 G HA3 -0.235 3.725 3.960 0.001 0.000 0.244 56 G C 0.312 175.188 174.900 -0.040 0.000 1.005 56 G CA 0.396 45.484 45.100 -0.020 0.000 0.713 56 G HN 0.584 nan 8.290 nan 0.000 0.515 57 T N 1.052 115.568 114.554 -0.063 0.000 2.902 57 T HA 0.414 4.765 4.350 0.001 0.000 0.301 57 T C 0.446 175.013 174.700 -0.222 0.000 1.012 57 T CA 0.535 62.551 62.100 -0.140 0.000 1.151 57 T CB 1.186 69.857 68.868 -0.328 0.000 0.946 57 T HN 0.485 nan 8.240 nan 0.000 0.542 58 E N 1.294 121.387 120.200 -0.178 0.000 2.221 58 E HA 0.659 5.009 4.350 0.001 0.000 0.268 58 E C -0.976 175.472 176.600 -0.254 0.000 0.933 58 E CA -0.894 55.379 56.400 -0.212 0.000 0.809 58 E CB 1.968 31.585 29.700 -0.138 0.000 1.190 58 E HN 0.234 nan 8.360 nan 0.000 0.406 59 V N 1.959 121.665 119.914 -0.347 0.000 2.841 59 V HA 0.144 4.265 4.120 0.001 0.000 0.310 59 V C -0.842 175.081 176.094 -0.285 0.000 1.090 59 V CA -0.792 61.299 62.300 -0.348 0.000 0.930 59 V CB 1.981 33.352 31.823 -0.752 0.000 1.014 59 V HN 0.695 nan 8.190 nan 0.000 0.425 60 H N 3.498 122.495 119.070 -0.122 0.000 2.969 60 H HA 0.472 5.028 4.556 0.001 0.000 0.269 60 H C 0.347 175.595 175.328 -0.133 0.000 1.223 60 H CA 0.056 56.056 56.048 -0.081 0.000 1.400 60 H CB 1.236 30.992 29.762 -0.010 0.000 1.500 60 H HN 0.782 nan 8.280 nan 0.000 0.486 61 A N 4.626 127.389 122.820 -0.094 0.000 2.388 61 A HA 0.342 4.663 4.320 0.001 0.000 0.257 61 A C 0.401 177.923 177.584 -0.104 0.000 1.095 61 A CA -0.443 51.543 52.037 -0.085 0.000 0.791 61 A CB 0.453 19.412 19.000 -0.068 0.000 1.029 61 A HN 0.578 nan 8.150 nan 0.000 0.489 62 M N 2.376 121.884 119.600 -0.153 0.000 2.060 62 M HA 0.435 4.915 4.480 0.001 0.000 0.342 62 M C -0.146 175.991 176.300 -0.272 0.000 1.031 62 M CA -0.293 54.855 55.300 -0.254 0.000 0.981 62 M CB 0.374 32.801 32.600 -0.289 0.000 1.376 62 M HN 0.746 nan 8.290 nan 0.000 0.397 63 A N 3.593 126.268 122.820 -0.242 0.000 2.304 63 A HA 0.773 5.093 4.320 0.001 0.000 0.314 63 A C -0.840 176.671 177.584 -0.121 0.000 1.187 63 A CA -0.529 51.424 52.037 -0.140 0.000 0.810 63 A CB 0.503 19.480 19.000 -0.037 0.000 1.183 63 A HN 0.589 nan 8.150 nan 0.000 0.487 64 F N 2.192 122.138 119.950 -0.007 0.000 2.543 64 F HA 0.154 4.682 4.527 0.001 0.000 0.375 64 F C 1.451 177.282 175.800 0.052 0.000 1.075 64 F CA 1.186 59.204 58.000 0.031 0.000 1.225 64 F CB 0.299 39.384 39.000 0.140 0.000 1.099 64 F HN 0.840 nan 8.300 nan 0.000 0.561 65 N N 1.999 120.835 118.700 0.226 0.000 2.753 65 N HA -0.227 4.513 4.740 0.001 0.000 0.251 65 N C 0.961 176.538 175.510 0.112 0.000 1.097 65 N CA 1.376 54.522 53.050 0.159 0.000 0.786 65 N CB -1.078 37.519 38.487 0.182 0.000 1.137 65 N HN 1.127 nan 8.380 nan 0.000 0.566 66 G N -2.477 106.370 108.800 0.078 0.000 2.162 66 G HA2 -0.289 3.672 3.960 0.001 0.000 0.260 66 G HA3 -0.289 3.672 3.960 0.001 0.000 0.260 66 G C 0.136 175.067 174.900 0.052 0.000 0.976 66 G CA 1.469 46.596 45.100 0.046 0.000 0.655 66 G HN 1.388 nan 8.290 nan 0.000 0.533 67 T N -3.116 111.487 114.554 0.082 0.000 2.901 67 T HA 0.733 5.084 4.350 0.001 0.000 0.293 67 T C -0.788 173.960 174.700 0.080 0.000 1.084 67 T CA -0.462 61.683 62.100 0.075 0.000 1.008 67 T CB 3.036 71.959 68.868 0.092 0.000 1.170 67 T HN 0.891 nan 8.240 nan 0.000 0.509 68 V N 3.539 123.485 119.914 0.054 0.000 2.409 68 V HA 0.495 4.616 4.120 0.001 0.000 0.290 68 V C -2.186 173.901 176.094 -0.012 0.000 1.017 68 V CA -1.769 60.557 62.300 0.043 0.000 0.841 68 V CB 1.534 33.406 31.823 0.082 0.000 1.003 68 V HN 0.854 nan 8.190 nan 0.000 0.426 69 P HA 0.249 nan 4.420 nan 0.000 0.277 69 P C 0.355 177.720 177.300 0.109 0.000 1.271 69 P CA 0.009 63.109 63.100 -0.000 0.000 0.795 69 P CB 1.071 32.730 31.700 -0.068 0.000 1.101 70 G N 0.543 109.442 108.800 0.165 0.000 2.636 70 G HA2 0.290 4.251 3.960 0.001 0.000 0.246 70 G HA3 0.290 4.251 3.960 0.001 0.000 0.246 70 G C -2.256 172.817 174.900 0.289 0.000 1.216 70 G CA -0.942 44.328 45.100 0.284 0.000 0.854 70 G HN 0.428 nan 8.290 nan 0.000 0.572 71 P HA 0.124 nan 4.420 nan 0.000 0.272 71 P C -0.456 176.968 177.300 0.208 0.000 1.230 71 P CA -0.540 62.722 63.100 0.270 0.000 0.788 71 P CB 1.171 33.007 31.700 0.227 0.000 0.949 72 L N 2.657 123.948 121.223 0.114 0.000 2.319 72 L HA 0.301 4.641 4.340 0.001 0.000 0.280 72 L C 0.160 177.020 176.870 -0.017 0.000 1.099 72 L CA 0.095 54.862 54.840 -0.122 0.000 0.828 72 L CB -0.065 41.821 42.059 -0.289 0.000 1.150 72 L HN 0.295 nan 8.230 nan 0.000 0.442 73 M N 5.222 124.764 119.600 -0.097 0.000 2.180 73 M HA 0.456 4.936 4.480 0.001 0.000 0.350 73 M C -1.043 175.225 176.300 -0.054 0.000 1.125 73 M CA -0.650 54.520 55.300 -0.217 0.000 1.031 73 M CB 1.725 33.829 32.600 -0.827 0.000 1.623 73 M HN 0.276 nan 8.290 nan 0.000 0.451 74 V N 4.724 124.792 119.914 0.256 0.000 2.448 74 V HA 0.724 4.844 4.120 0.001 0.000 0.295 74 V C -0.159 176.072 176.094 0.228 0.000 1.025 74 V CA -0.690 61.634 62.300 0.040 0.000 0.859 74 V CB 1.506 33.096 31.823 -0.388 0.000 0.988 74 V HN 0.762 nan 8.190 nan 0.000 0.431 75 V N 1.945 121.888 119.914 0.047 0.000 3.105 75 V HA 0.748 4.869 4.120 0.001 0.000 0.311 75 V C -1.101 174.912 176.094 -0.135 0.000 1.287 75 V CA -0.894 61.447 62.300 0.068 0.000 1.066 75 V CB 2.291 34.156 31.823 0.069 0.000 1.105 75 V HN 0.818 nan 8.190 nan 0.000 0.462 76 H N -0.436 118.664 119.070 0.051 0.000 2.670 76 H HA 0.577 5.133 4.556 0.001 0.000 0.361 76 H C -0.274 175.061 175.328 0.011 0.000 1.169 76 H CA -0.292 55.782 56.048 0.044 0.000 1.198 76 H CB 1.410 31.195 29.762 0.038 0.000 1.700 76 H HN 0.915 nan 8.280 nan 0.000 0.542 77 Q N 1.310 121.194 119.800 0.140 0.000 2.304 77 Q HA -0.116 4.225 4.340 0.001 0.000 0.315 77 Q C -0.376 175.630 176.000 0.011 0.000 1.075 77 Q CA 0.699 56.542 55.803 0.067 0.000 0.988 77 Q CB 0.130 28.920 28.738 0.086 0.000 1.146 77 Q HN 0.721 nan 8.270 nan 0.000 0.383 78 D N 1.692 122.045 120.400 -0.077 0.000 3.028 78 D HA -0.171 4.470 4.640 0.001 0.000 0.207 78 D C -0.840 175.321 176.300 -0.231 0.000 1.100 78 D CA 1.181 55.081 54.000 -0.167 0.000 0.995 78 D CB -0.552 40.198 40.800 -0.083 0.000 1.108 78 D HN 0.596 nan 8.370 nan 0.000 0.421 79 D N -1.047 119.254 120.400 -0.166 0.000 2.411 79 D HA 0.350 4.991 4.640 0.001 0.000 0.251 79 D C 0.331 176.428 176.300 -0.339 0.000 1.201 79 D CA 0.067 54.006 54.000 -0.101 0.000 0.996 79 D CB 0.352 41.149 40.800 -0.006 0.000 1.101 79 D HN -0.013 nan 8.370 nan 0.000 0.504 80 Y N -0.127 120.080 120.300 -0.155 0.000 2.429 80 Y HA 0.430 4.981 4.550 0.001 0.000 0.342 80 Y C -0.005 175.697 175.900 -0.330 0.000 1.004 80 Y CA -0.826 57.116 58.100 -0.263 0.000 1.075 80 Y CB 1.486 39.835 38.460 -0.185 0.000 1.214 80 Y HN 0.078 nan 8.280 nan 0.000 0.455 81 L N 3.245 124.171 121.223 -0.495 0.000 2.287 81 L HA 0.512 4.852 4.340 0.001 0.000 0.287 81 L C -0.747 175.924 176.870 -0.331 0.000 1.022 81 L CA -0.453 54.123 54.840 -0.439 0.000 0.814 81 L CB 1.082 42.633 42.059 -0.847 0.000 1.217 81 L HN 0.735 nan 8.230 nan 0.000 0.420 82 E N 5.745 125.895 120.200 -0.083 0.000 2.141 82 E HA 0.296 4.646 4.350 0.001 0.000 0.259 82 E C -1.572 175.069 176.600 0.069 0.000 0.883 82 E CA -0.545 55.840 56.400 -0.026 0.000 0.744 82 E CB 1.343 31.021 29.700 -0.037 0.000 1.150 82 E HN 0.564 nan 8.360 nan 0.000 0.420 83 L N 4.417 125.699 121.223 0.099 0.000 2.282 83 L HA 0.447 4.787 4.340 0.001 0.000 0.288 83 L C -0.758 176.189 176.870 0.128 0.000 1.033 83 L CA -0.265 54.673 54.840 0.164 0.000 0.807 83 L CB 1.685 43.886 42.059 0.236 0.000 1.209 83 L HN 0.559 nan 8.230 nan 0.000 0.423 84 T N 6.025 120.648 114.554 0.114 0.000 2.743 84 T HA 0.364 4.715 4.350 0.001 0.000 0.292 84 T C -0.349 174.413 174.700 0.104 0.000 0.972 84 T CA -0.242 61.912 62.100 0.090 0.000 0.967 84 T CB 0.996 69.904 68.868 0.066 0.000 0.926 84 T HN 0.337 nan 8.240 nan 0.000 0.459 85 L N 5.761 127.049 121.223 0.109 0.000 2.313 85 L HA 0.670 5.011 4.340 0.001 0.000 0.283 85 L C -1.085 175.849 176.870 0.107 0.000 1.013 85 L CA -0.518 54.397 54.840 0.124 0.000 0.816 85 L CB 0.793 42.942 42.059 0.150 0.000 1.236 85 L HN 0.594 nan 8.230 nan 0.000 0.419 86 I N 4.484 125.115 120.570 0.102 0.000 2.406 86 I HA 0.381 4.551 4.170 0.001 0.000 0.290 86 I C -0.535 175.628 176.117 0.077 0.000 0.999 86 I CA -0.595 60.753 61.300 0.081 0.000 1.124 86 I CB 1.768 39.809 38.000 0.067 0.000 1.289 86 I HN 0.540 nan 8.210 nan 0.000 0.441 87 N N 8.066 126.813 118.700 0.078 0.000 2.707 87 N HA 0.403 5.143 4.740 0.001 0.000 0.235 87 N C -2.713 172.838 175.510 0.070 0.000 1.028 87 N CA -2.175 50.928 53.050 0.089 0.000 0.906 87 N CB 0.986 39.548 38.487 0.125 0.000 1.131 87 N HN 0.138 nan 8.380 nan 0.000 0.509 88 P HA -0.039 nan 4.420 nan 0.000 0.266 88 P C 0.581 177.908 177.300 0.046 0.000 1.186 88 P CA 0.220 63.347 63.100 0.045 0.000 0.767 88 P CB 0.491 32.214 31.700 0.038 0.000 0.820 89 E N 0.760 120.982 120.200 0.037 0.000 2.333 89 E HA -0.165 4.185 4.350 0.001 0.000 0.198 89 E C 0.772 177.393 176.600 0.034 0.000 1.007 89 E CA 1.396 57.816 56.400 0.033 0.000 0.845 89 E CB -0.848 28.869 29.700 0.027 0.000 0.766 89 E HN 0.465 nan 8.360 nan 0.000 0.507 90 T N -1.491 113.084 114.554 0.036 0.000 3.118 90 T HA 0.011 4.361 4.350 0.001 0.000 0.260 90 T C 0.690 175.418 174.700 0.046 0.000 1.139 90 T CA -0.061 62.061 62.100 0.037 0.000 1.085 90 T CB -0.205 68.683 68.868 0.032 0.000 0.934 90 T HN -0.013 nan 8.240 nan 0.000 0.518 91 N N 1.931 120.664 118.700 0.056 0.000 2.463 91 N HA 0.308 5.048 4.740 0.001 0.000 0.270 91 N C 1.324 176.874 175.510 0.066 0.000 1.205 91 N CA 0.242 53.340 53.050 0.079 0.000 0.974 91 N CB 1.541 40.102 38.487 0.122 0.000 1.197 91 N HN 0.423 nan 8.380 nan 0.000 0.504 92 T N -2.835 111.762 114.554 0.072 0.000 2.971 92 T HA 0.353 4.703 4.350 0.001 0.000 0.252 92 T C 0.681 175.382 174.700 0.002 0.000 1.022 92 T CA 0.125 62.250 62.100 0.040 0.000 0.980 92 T CB 0.069 68.967 68.868 0.051 0.000 1.044 92 T HN 0.214 nan 8.240 nan 0.000 0.501 93 L N 1.399 122.599 121.223 -0.038 0.000 2.319 93 L HA 0.622 4.963 4.340 0.001 0.000 0.267 93 L C 0.129 176.751 176.870 -0.414 0.000 1.011 93 L CA -1.459 53.259 54.840 -0.204 0.000 0.818 93 L CB 1.959 43.869 42.059 -0.247 0.000 1.316 93 L HN 0.137 nan 8.230 nan 0.000 0.432 94 M N 1.641 121.036 119.600 -0.343 0.000 2.242 94 M HA 0.304 4.785 4.480 0.001 0.000 0.344 94 M C -1.126 174.867 176.300 -0.512 0.000 1.140 94 M CA 0.445 55.581 55.300 -0.274 0.000 1.160 94 M CB 0.344 32.873 32.600 -0.119 0.000 1.491 94 M HN 0.530 nan 8.290 nan 0.000 0.459 95 H N 2.485 121.558 119.070 0.005 0.000 2.985 95 H HA 0.579 5.135 4.556 0.001 0.000 0.360 95 H C -0.973 174.371 175.328 0.027 0.000 1.221 95 H CA -0.673 55.368 56.048 -0.012 0.000 1.121 95 H CB 1.856 31.569 29.762 -0.080 0.000 1.854 95 H HN 0.815 nan 8.280 nan 0.000 0.551 96 N N 0.428 119.243 118.700 0.192 0.000 3.449 96 N HA 0.399 5.139 4.740 0.001 0.000 0.312 96 N C -1.669 173.963 175.510 0.204 0.000 1.582 96 N CA -0.645 52.501 53.050 0.161 0.000 0.850 96 N CB 1.700 40.251 38.487 0.108 0.000 1.822 96 N HN 0.432 nan 8.380 nan 0.000 0.577 97 I N -0.122 120.518 120.570 0.116 0.000 2.644 97 I HA 0.418 4.588 4.170 0.001 0.000 0.291 97 I C -1.959 174.079 176.117 -0.132 0.000 1.180 97 I CA -0.627 60.672 61.300 -0.001 0.000 1.040 97 I CB 1.839 39.728 38.000 -0.184 0.000 1.255 97 I HN 0.656 nan 8.210 nan 0.000 0.422 98 D N 7.118 127.355 120.400 -0.271 0.000 2.414 98 D HA 0.330 4.971 4.640 0.001 0.000 0.232 98 D C -1.514 174.584 176.300 -0.336 0.000 1.070 98 D CA -0.077 53.767 54.000 -0.259 0.000 0.839 98 D CB 0.452 41.039 40.800 -0.354 0.000 1.079 98 D HN 0.225 nan 8.370 nan 0.000 0.521 99 F N 2.900 122.716 119.950 -0.224 0.000 2.404 99 F HA 0.246 4.774 4.527 0.001 0.000 0.358 99 F C 1.875 177.568 175.800 -0.179 0.000 1.120 99 F CA -0.473 57.375 58.000 -0.254 0.000 1.144 99 F CB 1.089 39.750 39.000 -0.564 0.000 1.133 99 F HN 0.519 nan 8.300 nan 0.000 0.495 100 H N 1.978 121.053 119.070 0.008 0.000 2.518 100 H HA -0.097 4.460 4.556 0.001 0.000 0.289 100 H C 1.863 177.077 175.328 -0.190 0.000 1.051 100 H CA 0.545 56.607 56.048 0.024 0.000 1.280 100 H CB 0.459 30.350 29.762 0.215 0.000 1.380 100 H HN 0.754 nan 8.280 nan 0.000 0.566 101 A N 0.990 123.580 122.820 -0.383 0.000 2.119 101 A HA 0.278 4.599 4.320 0.001 0.000 0.216 101 A C 1.391 178.554 177.584 -0.703 0.000 1.152 101 A CA 0.493 51.864 52.037 -1.110 0.000 0.708 101 A CB 0.020 18.472 19.000 -0.914 0.000 0.805 101 A HN 0.309 nan 8.150 nan 0.000 0.460 102 A N -0.719 121.649 122.820 -0.753 0.000 2.279 102 A HA 0.608 4.929 4.320 0.001 0.000 0.303 102 A C -0.033 177.347 177.584 -0.339 0.000 1.108 102 A CA -0.162 51.390 52.037 -0.808 0.000 0.830 102 A CB 0.402 18.566 19.000 -1.393 0.000 1.106 102 A HN 0.150 nan 8.150 nan 0.000 0.493 103 T N 0.742 115.175 114.554 -0.201 0.000 2.791 103 T HA 0.672 5.023 4.350 0.001 0.000 0.288 103 T C 0.059 174.726 174.700 -0.055 0.000 0.999 103 T CA 0.558 62.602 62.100 -0.094 0.000 0.952 103 T CB 0.853 69.693 68.868 -0.047 0.000 0.938 103 T HN 2.135 nan 8.240 nan 0.000 0.444 104 G N 1.945 110.719 108.800 -0.044 0.000 2.539 104 G HA2 0.428 4.388 3.960 0.001 0.000 0.686 104 G HA3 0.428 4.388 3.960 0.001 0.000 0.686 104 G C 0.116 175.008 174.900 -0.013 0.000 1.258 104 G CA -0.352 44.738 45.100 -0.017 0.000 0.846 104 G HN 1.702 nan 8.290 nan 0.000 0.647 105 A N 0.042 122.864 122.820 0.003 0.000 2.511 105 A HA 0.102 4.422 4.320 0.001 0.000 0.297 105 A C 1.480 179.070 177.584 0.010 0.000 1.476 105 A CA 1.676 53.720 52.037 0.012 0.000 0.757 105 A CB -1.852 17.162 19.000 0.023 0.000 1.072 105 A HN 2.538 nan 8.150 nan 0.000 0.413 106 L N -3.402 117.824 121.223 0.006 0.000 3.678 106 L HA -0.279 4.062 4.340 0.001 0.000 0.425 106 L C 1.611 178.479 176.870 -0.004 0.000 1.240 106 L CA 0.776 55.622 54.840 0.009 0.000 0.876 106 L CB -2.076 39.999 42.059 0.027 0.000 1.766 106 L HN 2.357 nan 8.230 nan 0.000 0.917 107 G N -1.680 107.103 108.800 -0.029 0.000 2.168 107 G HA2 0.011 3.971 3.960 0.001 0.000 0.263 107 G HA3 0.011 3.971 3.960 0.001 0.000 0.263 107 G C 1.144 176.026 174.900 -0.031 0.000 0.977 107 G CA 0.731 45.796 45.100 -0.059 0.000 0.659 107 G HN 1.870 nan 8.290 nan 0.000 0.533 108 G N -1.834 106.968 108.800 0.003 0.000 2.231 108 G HA2 0.128 4.089 3.960 0.001 0.000 0.206 108 G HA3 0.128 4.089 3.960 0.001 0.000 0.206 108 G C 1.957 176.892 174.900 0.058 0.000 0.996 108 G CA 1.050 46.185 45.100 0.059 0.000 0.645 108 G HN 1.832 nan 8.290 nan 0.000 0.498 109 G N 0.888 109.705 108.800 0.029 0.000 2.442 109 G HA2 0.178 4.139 3.960 0.001 0.000 0.219 109 G HA3 0.178 4.139 3.960 0.001 0.000 0.219 109 G C 1.718 176.647 174.900 0.048 0.000 1.141 109 G CA 1.854 46.976 45.100 0.037 0.000 0.763 109 G HN 1.498 nan 8.290 nan 0.000 0.554 110 G N 0.082 108.907 108.800 0.041 0.000 2.598 110 G HA2 0.099 4.060 3.960 0.001 0.000 0.215 110 G HA3 0.099 4.060 3.960 0.001 0.000 0.215 110 G C 1.419 176.345 174.900 0.043 0.000 1.131 110 G CA 0.270 45.393 45.100 0.040 0.000 0.785 110 G HN 0.448 nan 8.290 nan 0.000 0.539 111 L N 0.607 121.861 121.223 0.051 0.000 2.766 111 L HA 0.205 4.546 4.340 0.001 0.000 0.242 111 L C 1.597 178.507 176.870 0.067 0.000 1.136 111 L CA 0.688 55.562 54.840 0.056 0.000 0.933 111 L CB 0.666 42.761 42.059 0.059 0.000 1.241 111 L HN 0.222 nan 8.230 nan 0.000 0.522 112 T N -4.778 109.820 114.554 0.074 0.000 3.296 112 T HA 0.225 4.575 4.350 0.001 0.000 0.285 112 T C 0.293 175.043 174.700 0.084 0.000 1.014 112 T CA -0.426 61.726 62.100 0.087 0.000 0.920 112 T CB -0.094 68.840 68.868 0.111 0.000 1.143 112 T HN 0.069 nan 8.240 nan 0.000 0.522 113 E N 3.192 123.431 120.200 0.066 0.000 2.104 113 E HA 0.251 4.602 4.350 0.001 0.000 0.278 113 E C 0.183 176.813 176.600 0.051 0.000 1.127 113 E CA -0.322 56.112 56.400 0.057 0.000 0.897 113 E CB 0.409 30.133 29.700 0.040 0.000 1.043 113 E HN 0.606 nan 8.360 nan 0.000 0.410 114 I N 0.618 121.224 120.570 0.060 0.000 2.465 114 I HA 0.398 4.569 4.170 0.001 0.000 0.291 114 I C -0.407 175.732 176.117 0.036 0.000 1.014 114 I CA -0.796 60.536 61.300 0.054 0.000 1.093 114 I CB 1.356 39.400 38.000 0.073 0.000 1.267 114 I HN 0.247 nan 8.210 nan 0.000 0.431 115 N N 6.076 124.789 118.700 0.021 0.000 2.408 115 N HA 0.390 5.130 4.740 0.001 0.000 0.260 115 N C -2.584 172.940 175.510 0.024 0.000 1.242 115 N CA -1.104 51.948 53.050 0.004 0.000 0.959 115 N CB 0.462 38.950 38.487 0.001 0.000 1.201 115 N HN 0.448 nan 8.380 nan 0.000 0.511 116 P HA 0.033 nan 4.420 nan 0.000 0.265 116 P C 0.463 177.783 177.300 0.033 0.000 1.193 116 P CA 0.852 63.975 63.100 0.039 0.000 0.765 116 P CB 0.497 32.216 31.700 0.031 0.000 0.823 117 G N 1.263 110.086 108.800 0.039 0.000 2.175 117 G HA2 -0.197 3.763 3.960 0.001 0.000 0.244 117 G HA3 -0.197 3.763 3.960 0.001 0.000 0.244 117 G C -0.066 174.855 174.900 0.034 0.000 0.982 117 G CA -0.268 44.851 45.100 0.033 0.000 0.641 117 G HN 0.547 nan 8.290 nan 0.000 0.527 118 E N -0.156 120.068 120.200 0.040 0.000 2.320 118 E HA 0.668 5.018 4.350 0.001 0.000 0.264 118 E C -0.002 176.628 176.600 0.051 0.000 0.923 118 E CA -0.827 55.597 56.400 0.041 0.000 0.796 118 E CB 1.656 31.379 29.700 0.038 0.000 1.262 118 E HN 0.480 nan 8.360 nan 0.000 0.428 119 K N -0.507 119.923 120.400 0.050 0.000 2.466 119 K HA 0.739 5.060 4.320 0.001 0.000 0.260 119 K C -1.036 175.598 176.600 0.058 0.000 1.011 119 K CA -0.756 55.566 56.287 0.058 0.000 0.871 119 K CB 2.417 34.949 32.500 0.053 0.000 1.404 119 K HN 0.406 nan 8.250 nan 0.000 0.450 120 T N 0.235 114.830 114.554 0.068 0.000 2.853 120 T HA 0.509 4.860 4.350 0.001 0.000 0.311 120 T C -1.827 172.917 174.700 0.073 0.000 1.307 120 T CA -0.815 61.325 62.100 0.067 0.000 1.019 120 T CB 1.123 70.036 68.868 0.076 0.000 1.264 120 T HN 0.500 nan 8.240 nan 0.000 0.497 121 I N 4.005 124.614 120.570 0.066 0.000 2.447 121 I HA 0.547 4.717 4.170 0.001 0.000 0.287 121 I C -0.889 175.272 176.117 0.075 0.000 1.023 121 I CA -0.860 60.479 61.300 0.066 0.000 1.083 121 I CB 1.139 39.164 38.000 0.041 0.000 1.245 121 I HN 0.556 nan 8.210 nan 0.000 0.434 122 L N 7.234 128.518 121.223 0.102 0.000 2.346 122 L HA 0.638 4.978 4.340 0.001 0.000 0.276 122 L C -0.458 176.473 176.870 0.102 0.000 1.006 122 L CA -0.266 54.647 54.840 0.122 0.000 0.817 122 L CB 1.611 43.783 42.059 0.189 0.000 1.272 122 L HN 0.666 nan 8.230 nan 0.000 0.421 123 R N 4.642 125.197 120.500 0.092 0.000 2.534 123 R HA 0.655 4.995 4.340 0.001 0.000 0.301 123 R C -1.869 174.516 176.300 0.140 0.000 0.961 123 R CA -0.557 55.573 56.100 0.050 0.000 0.871 123 R CB 1.267 31.580 30.300 0.021 0.000 1.170 123 R HN 0.676 nan 8.270 nan 0.000 0.446 124 F N 0.857 120.783 119.950 -0.040 0.000 2.613 124 F HA 0.500 5.027 4.527 0.000 0.000 0.310 124 F C -1.328 174.419 175.800 -0.089 0.000 1.085 124 F CA -1.238 56.724 58.000 -0.063 0.000 0.945 124 F CB 1.337 40.232 39.000 -0.175 0.000 1.298 124 F HN 0.293 nan 8.300 nan 0.000 0.455 125 K N 2.347 122.757 120.400 0.017 0.000 2.258 125 K HA 0.671 4.991 4.320 0.001 0.000 0.284 125 K C -0.343 176.167 176.600 -0.150 0.000 1.051 125 K CA -0.512 55.553 56.287 -0.370 0.000 0.923 125 K CB 1.191 33.470 32.500 -0.369 0.000 1.046 125 K HN 0.931 nan 8.250 nan 0.000 0.474 126 A N 3.997 126.637 122.820 -0.300 0.000 2.990 126 A HA 0.057 4.378 4.320 0.001 0.000 0.282 126 A C 1.098 178.630 177.584 -0.087 0.000 1.688 126 A CA -0.260 51.711 52.037 -0.111 0.000 1.391 126 A CB -0.712 18.190 19.000 -0.163 0.000 1.112 126 A HN 0.934 nan 8.150 nan 0.000 0.588 127 T N -1.359 113.160 114.554 -0.058 0.000 2.995 127 T HA 0.047 4.397 4.350 0.001 0.000 0.269 127 T C 0.662 175.375 174.700 0.021 0.000 1.091 127 T CA 0.947 63.026 62.100 -0.035 0.000 1.128 127 T CB -0.199 68.652 68.868 -0.028 0.000 0.891 127 T HN 0.511 nan 8.240 nan 0.000 0.492 128 K N 2.612 123.044 120.400 0.054 0.000 2.292 128 K HA 0.450 4.770 4.320 0.001 0.000 0.257 128 K C -2.997 173.760 176.600 0.261 0.000 0.940 128 K CA -2.525 53.858 56.287 0.160 0.000 0.811 128 K CB 2.110 34.753 32.500 0.238 0.000 1.120 128 K HN 0.097 nan 8.250 nan 0.000 0.428 129 P HA 0.278 nan 4.420 nan 0.000 0.285 129 P C -0.255 177.058 177.300 0.022 0.000 1.259 129 P CA -0.003 63.238 63.100 0.235 0.000 0.794 129 P CB 1.499 33.354 31.700 0.258 0.000 0.940 130 G N 1.230 109.913 108.800 -0.195 0.000 2.356 130 G HA2 0.308 4.269 3.960 0.001 0.000 0.300 130 G HA3 0.308 4.269 3.960 0.001 0.000 0.300 130 G C -1.125 173.339 174.900 -0.727 0.000 1.331 130 G CA -0.404 43.980 45.100 -1.194 0.000 0.905 130 G HN 0.478 nan 8.290 nan 0.000 0.587 131 V N -2.000 117.400 119.914 -0.857 0.000 2.539 131 V HA 0.928 5.048 4.120 0.001 0.000 0.292 131 V C -0.477 175.341 176.094 -0.461 0.000 1.045 131 V CA -0.899 61.179 62.300 -0.370 0.000 0.945 131 V CB 0.902 32.589 31.823 -0.228 0.000 0.993 131 V HN 0.790 nan 8.190 nan 0.000 0.464 132 F N 1.399 121.305 119.950 -0.074 0.000 2.591 132 F HA 0.643 5.171 4.527 0.001 0.000 0.309 132 F C 0.032 175.815 175.800 -0.028 0.000 1.098 132 F CA -0.983 57.018 58.000 0.002 0.000 0.937 132 F CB 2.216 41.257 39.000 0.069 0.000 1.250 132 F HN 0.413 nan 8.300 nan 0.000 0.447 133 V N 2.459 122.451 119.914 0.129 0.000 2.881 133 V HA 0.210 4.330 4.120 0.001 0.000 0.303 133 V C -0.850 175.103 176.094 -0.236 0.000 1.070 133 V CA -0.228 61.985 62.300 -0.144 0.000 1.074 133 V CB 1.084 32.757 31.823 -0.250 0.000 1.012 133 V HN 0.647 nan 8.190 nan 0.000 0.482 134 Y N 2.282 122.409 120.300 -0.289 0.000 2.524 134 Y HA 0.871 5.422 4.550 0.001 0.000 0.347 134 Y C -0.674 175.057 175.900 -0.282 0.000 1.005 134 Y CA -1.521 56.301 58.100 -0.464 0.000 1.025 134 Y CB 1.415 39.431 38.460 -0.741 0.000 1.275 134 Y HN 0.866 nan 8.280 nan 0.000 0.460 135 H N -0.052 119.001 119.070 -0.029 0.000 3.024 135 H HA 0.475 5.032 4.556 0.001 0.000 0.324 135 H C -1.515 173.970 175.328 0.262 0.000 1.347 135 H CA -1.479 54.663 56.048 0.156 0.000 1.182 135 H CB 0.654 30.431 29.762 0.026 0.000 1.889 135 H HN 1.147 nan 8.280 nan 0.000 0.528 136 C N 1.904 121.507 119.300 0.504 0.000 2.652 136 C HA 0.759 5.219 4.460 0.001 0.000 0.412 136 C C 0.767 175.965 174.990 0.346 0.000 1.294 136 C CA 0.690 59.901 59.018 0.321 0.000 2.127 136 C CB -1.033 26.786 27.740 0.132 0.000 2.691 136 C HN 1.031 nan 8.230 nan 0.000 0.615 137 A N 6.660 129.617 122.820 0.229 0.000 3.307 137 A HA 0.491 4.811 4.320 0.001 0.000 0.289 137 A C -2.839 174.837 177.584 0.155 0.000 1.138 137 A CA -0.644 51.533 52.037 0.233 0.000 0.860 137 A CB 0.329 19.466 19.000 0.228 0.000 1.318 137 A HN 0.765 nan 8.150 nan 0.000 0.551 138 P HA 0.380 nan 4.420 nan 0.000 0.282 138 P C -2.825 174.534 177.300 0.098 0.000 1.274 138 P CA -1.409 61.752 63.100 0.101 0.000 0.770 138 P CB 0.349 32.098 31.700 0.082 0.000 0.867 139 P HA -0.028 nan 4.420 nan 0.000 0.260 139 P C 1.223 178.557 177.300 0.057 0.000 1.172 139 P CA 1.656 64.793 63.100 0.063 0.000 0.760 139 P CB -0.169 31.558 31.700 0.044 0.000 0.773 140 G N 3.112 111.951 108.800 0.065 0.000 2.225 140 G HA2 -0.264 3.696 3.960 0.001 0.000 0.254 140 G HA3 -0.264 3.696 3.960 0.001 0.000 0.254 140 G C 0.526 175.482 174.900 0.093 0.000 0.988 140 G CA 0.096 45.230 45.100 0.056 0.000 0.625 140 G HN 0.500 nan 8.290 nan 0.000 0.527 141 M N 0.878 120.562 119.600 0.140 0.000 2.747 141 M HA 0.310 4.790 4.480 0.001 0.000 0.402 141 M C 1.869 178.337 176.300 0.280 0.000 1.238 141 M CA 0.022 55.475 55.300 0.256 0.000 0.877 141 M CB 0.490 33.263 32.600 0.289 0.000 1.424 141 M HN 0.059 nan 8.290 nan 0.000 0.511 142 V N 2.411 122.444 119.914 0.197 0.000 2.220 142 V HA -0.169 3.951 4.120 0.001 0.000 0.246 142 V C -0.181 176.008 176.094 0.158 0.000 1.049 142 V CA 2.250 64.658 62.300 0.179 0.000 1.003 142 V CB -1.936 29.977 31.823 0.150 0.000 0.634 142 V HN 0.274 nan 8.190 nan 0.000 0.444 143 P HA -0.209 nan 4.420 nan 0.000 0.217 143 P C 1.476 178.869 177.300 0.154 0.000 1.150 143 P CA 1.803 64.954 63.100 0.086 0.000 0.832 143 P CB -0.195 31.525 31.700 0.033 0.000 0.787 144 W N 1.678 123.003 121.300 0.040 0.000 2.358 144 W HA -0.090 4.570 4.660 0.001 0.000 0.303 144 W C 2.492 179.073 176.519 0.103 0.000 1.208 144 W CA 2.357 59.744 57.345 0.069 0.000 1.274 144 W CB -1.132 28.433 29.460 0.174 0.000 1.138 144 W HN -0.039 nan 8.180 nan 0.000 0.515 145 A N -0.287 122.586 122.820 0.087 0.000 1.877 145 A HA -0.181 4.140 4.320 0.001 0.000 0.216 145 A C 2.074 179.622 177.584 -0.060 0.000 1.186 145 A CA 2.580 54.572 52.037 -0.076 0.000 0.620 145 A CB -1.229 17.820 19.000 0.081 0.000 0.822 145 A HN 0.154 nan 8.150 nan 0.000 0.443 146 V N 0.366 120.285 119.914 0.009 0.000 2.343 146 V HA -0.209 3.911 4.120 0.001 0.000 0.247 146 V C 2.467 178.546 176.094 -0.025 0.000 1.051 146 V CA 1.950 64.237 62.300 -0.021 0.000 1.036 146 V CB -0.865 30.896 31.823 -0.103 0.000 0.654 146 V HN 0.630 nan 8.190 nan 0.000 0.451 147 V N -2.982 116.941 119.914 0.016 0.000 3.630 147 V HA 0.157 4.278 4.120 0.001 0.000 0.273 147 V C 1.499 177.686 176.094 0.154 0.000 1.248 147 V CA 1.208 63.563 62.300 0.092 0.000 1.170 147 V CB -0.112 31.856 31.823 0.242 0.000 0.899 147 V HN 0.391 nan 8.190 nan 0.000 0.457 148 S N 0.788 116.491 115.700 0.005 0.000 2.577 148 S HA 0.498 4.969 4.470 0.001 0.000 0.219 148 S C 1.584 176.237 174.600 0.087 0.000 0.962 148 S CA 0.616 58.808 58.200 -0.014 0.000 0.921 148 S CB 0.355 63.320 63.200 -0.392 0.000 0.789 148 S HN 1.292 nan 8.310 nan 0.000 0.497 149 G N 1.639 110.483 108.800 0.074 0.000 2.157 149 G HA2 -0.259 3.701 3.960 0.001 0.000 0.239 149 G HA3 -0.259 3.701 3.960 0.001 0.000 0.239 149 G C 0.199 175.104 174.900 0.009 0.000 0.982 149 G CA 0.076 45.203 45.100 0.045 0.000 0.650 149 G HN 0.485 nan 8.290 nan 0.000 0.527 150 M N 1.742 121.327 119.600 -0.025 0.000 3.422 150 M HA 0.432 4.912 4.480 0.001 0.000 0.248 150 M C 0.262 176.717 176.300 0.257 0.000 1.433 150 M CA 0.144 55.437 55.300 -0.011 0.000 1.592 150 M CB -0.615 31.844 32.600 -0.235 0.000 1.078 150 M HN 0.576 nan 8.290 nan 0.000 0.578 151 N N 0.401 119.241 118.700 0.234 0.000 2.710 151 N HA 0.883 5.623 4.740 0.001 0.000 0.257 151 N C -0.809 174.562 175.510 -0.232 0.000 1.327 151 N CA -0.873 52.210 53.050 0.055 0.000 0.861 151 N CB 1.372 39.851 38.487 -0.013 0.000 1.532 151 N HN 0.215 nan 8.380 nan 0.000 0.499 152 G N -0.872 107.417 108.800 -0.853 0.000 2.772 152 G HA2 0.901 4.862 3.960 0.001 0.000 0.284 152 G HA3 0.901 4.862 3.960 0.001 0.000 0.284 152 G C -1.765 172.578 174.900 -0.929 0.000 1.217 152 G CA -0.259 44.315 45.100 -0.876 0.000 0.831 152 G HN 1.101 nan 8.290 nan 0.000 0.523 153 A N -1.070 121.292 122.820 -0.764 0.000 2.599 153 A HA 0.831 5.152 4.320 0.001 0.000 0.290 153 A C -1.147 176.376 177.584 -0.102 0.000 1.101 153 A CA -0.081 51.733 52.037 -0.372 0.000 0.674 153 A CB 1.114 19.873 19.000 -0.402 0.000 1.277 153 A HN 1.956 nan 8.150 nan 0.000 0.419 154 I N -2.090 118.507 120.570 0.044 0.000 3.042 154 I HA 0.861 5.031 4.170 0.001 0.000 0.310 154 I C -0.829 175.304 176.117 0.026 0.000 1.117 154 I CA -1.144 60.184 61.300 0.048 0.000 1.003 154 I CB 2.319 40.419 38.000 0.167 0.000 1.228 154 I HN 0.815 nan 8.210 nan 0.000 0.443 155 M N 4.427 124.016 119.600 -0.018 0.000 2.259 155 M HA 0.558 5.038 4.480 0.001 0.000 0.304 155 M C -1.943 174.384 176.300 0.044 0.000 1.019 155 M CA -0.675 54.631 55.300 0.010 0.000 0.922 155 M CB 1.917 34.479 32.600 -0.063 0.000 1.600 155 M HN 0.533 nan 8.290 nan 0.000 0.433 156 V N 6.788 126.790 119.914 0.146 0.000 2.277 156 V HA 0.329 4.450 4.120 0.001 0.000 0.269 156 V C -0.007 176.194 176.094 0.177 0.000 1.036 156 V CA -0.532 61.844 62.300 0.127 0.000 0.821 156 V CB 0.647 32.591 31.823 0.201 0.000 1.052 156 V HN 0.831 nan 8.190 nan 0.000 0.462 157 L N 7.018 128.237 121.223 -0.006 0.000 2.417 157 L HA 0.347 4.688 4.340 0.001 0.000 0.268 157 L C -2.090 174.834 176.870 0.089 0.000 1.158 157 L CA -1.559 53.271 54.840 -0.016 0.000 0.819 157 L CB 1.031 42.928 42.059 -0.271 0.000 1.112 157 L HN 0.363 nan 8.230 nan 0.000 0.458 158 P HA 0.103 nan 4.420 nan 0.000 0.272 158 P C -0.008 177.414 177.300 0.203 0.000 1.223 158 P CA -0.254 62.922 63.100 0.127 0.000 0.784 158 P CB 0.513 32.256 31.700 0.071 0.000 0.923 159 R N 2.089 122.688 120.500 0.165 0.000 2.159 159 R HA -0.139 4.201 4.340 0.001 0.000 0.237 159 R C 1.384 177.724 176.300 0.066 0.000 1.131 159 R CA 1.231 57.401 56.100 0.117 0.000 0.982 159 R CB -0.216 30.105 30.300 0.035 0.000 0.868 159 R HN 0.646 nan 8.270 nan 0.000 0.453 160 E N 0.656 120.912 120.200 0.093 0.000 2.444 160 E HA 0.117 4.467 4.350 0.001 0.000 0.191 160 E C 0.549 177.229 176.600 0.134 0.000 1.041 160 E CA 0.525 56.992 56.400 0.111 0.000 0.883 160 E CB 0.211 29.992 29.700 0.135 0.000 1.024 160 E HN 0.256 nan 8.360 nan 0.000 0.470 161 G N 1.113 109.962 108.800 0.081 0.000 2.760 161 G HA2 -0.243 3.718 3.960 0.001 0.000 0.246 161 G HA3 -0.243 3.718 3.960 0.001 0.000 0.246 161 G C -0.486 174.319 174.900 -0.157 0.000 1.359 161 G CA -0.263 44.806 45.100 -0.052 0.000 0.861 161 G HN 0.219 nan 8.290 nan 0.000 0.541 162 L N 0.425 121.451 121.223 -0.328 0.000 2.418 162 L HA 0.674 5.014 4.340 0.001 0.000 0.265 162 L C 0.638 177.207 176.870 -0.501 0.000 1.143 162 L CA -0.494 54.098 54.840 -0.413 0.000 0.809 162 L CB 1.077 42.860 42.059 -0.461 0.000 1.124 162 L HN 0.712 nan 8.230 nan 0.000 0.456 163 H N -1.399 117.592 119.070 -0.132 0.000 2.980 163 H HA 0.304 4.861 4.556 0.001 0.000 0.367 163 H C -0.976 174.321 175.328 -0.052 0.000 1.206 163 H CA -0.976 55.011 56.048 -0.101 0.000 1.126 163 H CB 1.386 31.111 29.762 -0.061 0.000 1.838 163 H HN 0.621 nan 8.280 nan 0.000 0.552 164 D N -0.192 120.165 120.400 -0.072 0.000 2.478 164 D HA 0.151 4.792 4.640 0.001 0.000 0.269 164 D C 1.600 177.912 176.300 0.019 0.000 1.232 164 D CA -0.316 53.587 54.000 -0.162 0.000 1.059 164 D CB 0.093 40.712 40.800 -0.302 0.000 1.104 164 D HN 0.646 nan 8.370 nan 0.000 0.566 165 G N -1.052 107.763 108.800 0.025 0.000 2.498 165 G HA2 -0.226 3.734 3.960 0.001 0.000 0.219 165 G HA3 -0.226 3.734 3.960 0.001 0.000 0.219 165 G C 0.974 175.894 174.900 0.034 0.000 1.119 165 G CA 0.511 45.637 45.100 0.043 0.000 0.766 165 G HN 0.391 nan 8.290 nan 0.000 0.552 166 K N -0.590 119.826 120.400 0.026 0.000 2.373 166 K HA 0.388 4.709 4.320 0.001 0.000 0.202 166 K C 1.428 178.038 176.600 0.015 0.000 1.025 166 K CA 0.446 56.743 56.287 0.018 0.000 1.115 166 K CB 0.668 33.178 32.500 0.015 0.000 0.858 166 K HN 0.209 nan 8.250 nan 0.000 0.525 167 G N 0.787 109.606 108.800 0.031 0.000 2.176 167 G HA2 -0.256 3.704 3.960 0.001 0.000 0.253 167 G HA3 -0.256 3.704 3.960 0.001 0.000 0.253 167 G C -0.301 174.688 174.900 0.148 0.000 0.979 167 G CA -0.227 44.891 45.100 0.031 0.000 0.641 167 G HN 0.096 nan 8.290 nan 0.000 0.530 168 K N 1.035 121.484 120.400 0.081 0.000 2.350 168 K HA 0.634 4.955 4.320 0.001 0.000 0.279 168 K C 0.791 177.381 176.600 -0.016 0.000 1.027 168 K CA 0.339 56.651 56.287 0.042 0.000 0.969 168 K CB 0.893 33.375 32.500 -0.029 0.000 0.954 168 K HN 0.811 nan 8.250 nan 0.000 0.474 169 A N 3.553 126.312 122.820 -0.102 0.000 2.462 169 A HA 0.305 4.626 4.320 0.001 0.000 0.243 169 A C -0.133 177.223 177.584 -0.379 0.000 1.076 169 A CA -0.258 51.521 52.037 -0.430 0.000 0.773 169 A CB -0.032 18.762 19.000 -0.345 0.000 1.010 169 A HN 0.637 nan 8.150 nan 0.000 0.493 170 L N 2.670 123.606 121.223 -0.477 0.000 2.345 170 L HA 0.362 4.703 4.340 0.001 0.000 0.274 170 L C -0.428 176.307 176.870 -0.225 0.000 0.999 170 L CA -0.204 54.322 54.840 -0.524 0.000 0.849 170 L CB 1.879 43.393 42.059 -0.908 0.000 1.220 170 L HN 0.707 nan 8.230 nan 0.000 0.422 171 T N 1.826 116.383 114.554 0.005 0.000 2.772 171 T HA 0.430 4.781 4.350 0.001 0.000 0.288 171 T C -0.530 174.326 174.700 0.260 0.000 0.994 171 T CA -0.425 61.694 62.100 0.031 0.000 0.951 171 T CB 0.512 69.331 68.868 -0.082 0.000 0.933 171 T HN 0.285 nan 8.240 nan 0.000 0.447 172 Y N 0.760 121.215 120.300 0.258 0.000 2.301 172 Y HA 0.520 5.070 4.550 0.001 0.000 0.325 172 Y C 0.720 176.616 175.900 -0.007 0.000 1.203 172 Y CA -1.180 56.953 58.100 0.055 0.000 1.255 172 Y CB 0.603 39.052 38.460 -0.019 0.000 1.232 172 Y HN 0.429 nan 8.280 nan 0.000 0.501 173 D N 1.301 121.778 120.400 0.129 0.000 2.240 173 D HA 0.046 4.687 4.640 0.001 0.000 0.206 173 D C -0.130 176.239 176.300 0.115 0.000 0.963 173 D CA 1.080 55.124 54.000 0.073 0.000 0.863 173 D CB 0.367 41.191 40.800 0.041 0.000 0.973 173 D HN 0.588 nan 8.370 nan 0.000 0.501 174 K N 0.039 120.524 120.400 0.141 0.000 2.482 174 K HA 0.621 4.941 4.320 0.001 0.000 0.257 174 K C -1.004 175.559 176.600 -0.062 0.000 0.969 174 K CA -0.691 55.614 56.287 0.029 0.000 0.842 174 K CB 3.304 35.772 32.500 -0.054 0.000 1.359 174 K HN -0.132 nan 8.250 nan 0.000 0.441 175 I N 1.334 121.760 120.570 -0.240 0.000 2.619 175 I HA 0.444 4.615 4.170 0.001 0.000 0.292 175 I C -1.870 174.017 176.117 -0.383 0.000 1.100 175 I CA -0.687 60.423 61.300 -0.316 0.000 1.043 175 I CB 1.297 39.105 38.000 -0.320 0.000 1.239 175 I HN 0.568 nan 8.210 nan 0.000 0.420 176 Y N 6.105 126.395 120.300 -0.016 0.000 2.499 176 Y HA 0.453 5.003 4.550 0.001 0.000 0.347 176 Y C -1.212 174.694 175.900 0.010 0.000 0.987 176 Y CA -0.586 57.490 58.100 -0.040 0.000 1.044 176 Y CB 1.864 40.264 38.460 -0.101 0.000 1.245 176 Y HN 0.425 nan 8.280 nan 0.000 0.461 177 Y N 2.413 122.726 120.300 0.021 0.000 2.338 177 Y HA 0.665 5.216 4.550 0.001 0.000 0.328 177 Y C -1.542 174.273 175.900 -0.141 0.000 0.965 177 Y CA -1.875 56.192 58.100 -0.054 0.000 1.208 177 Y CB 0.798 39.231 38.460 -0.045 0.000 1.132 177 Y HN 0.354 nan 8.280 nan 0.000 0.469 178 V N 6.376 126.012 119.914 -0.463 0.000 2.333 178 V HA 0.546 4.667 4.120 0.001 0.000 0.274 178 V C 0.541 176.074 176.094 -0.934 0.000 1.028 178 V CA -0.412 61.436 62.300 -0.753 0.000 0.851 178 V CB 1.073 32.432 31.823 -0.772 0.000 1.000 178 V HN 0.982 nan 8.190 nan 0.000 0.456 179 G N 3.616 111.856 108.800 -0.934 0.000 2.319 179 G HA2 0.524 4.484 3.960 0.001 0.000 0.308 179 G HA3 0.524 4.484 3.960 0.001 0.000 0.308 179 G C -0.482 174.247 174.900 -0.284 0.000 1.117 179 G CA -0.320 44.423 45.100 -0.596 0.000 0.903 179 G HN 0.719 nan 8.290 nan 0.000 0.436 180 E N 1.507 121.623 120.200 -0.140 0.000 2.175 180 E HA 0.436 4.786 4.350 0.001 0.000 0.278 180 E C -0.692 175.859 176.600 -0.082 0.000 0.969 180 E CA -0.681 55.763 56.400 0.072 0.000 0.796 180 E CB 1.243 31.129 29.700 0.311 0.000 1.104 180 E HN 0.355 nan 8.360 nan 0.000 0.395 181 Q N 3.502 123.180 119.800 -0.203 0.000 2.321 181 Q HA 0.211 4.551 4.340 0.001 0.000 0.270 181 Q C -1.784 173.902 176.000 -0.524 0.000 1.032 181 Q CA -0.831 54.716 55.803 -0.426 0.000 0.784 181 Q CB 1.366 29.689 28.738 -0.692 0.000 1.264 181 Q HN 0.548 nan 8.270 nan 0.000 0.448 182 D N 3.301 123.455 120.400 -0.409 0.000 2.249 182 D HA 0.311 4.951 4.640 0.001 0.000 0.246 182 D C -0.807 175.220 176.300 -0.456 0.000 1.114 182 D CA -0.131 53.649 54.000 -0.367 0.000 0.854 182 D CB 0.458 41.163 40.800 -0.158 0.000 1.132 182 D HN 0.217 nan 8.370 nan 0.000 0.461 183 F N 0.962 120.715 119.950 -0.329 0.000 2.522 183 F HA 0.373 4.901 4.527 0.001 0.000 0.324 183 F C -0.470 175.030 175.800 -0.501 0.000 1.077 183 F CA -1.132 56.722 58.000 -0.244 0.000 0.944 183 F CB 1.554 40.441 39.000 -0.189 0.000 1.175 183 F HN 0.190 nan 8.300 nan 0.000 0.468 184 Y N 1.601 122.066 120.300 0.274 0.000 2.749 184 Y HA 0.488 5.039 4.550 0.001 0.000 0.343 184 Y C -0.633 175.375 175.900 0.179 0.000 1.015 184 Y CA -1.004 57.213 58.100 0.196 0.000 1.270 184 Y CB 1.017 39.563 38.460 0.143 0.000 1.097 184 Y HN 0.149 nan 8.280 nan 0.000 0.571 185 V N 4.615 124.681 119.914 0.254 0.000 2.406 185 V HA 0.328 4.449 4.120 0.001 0.000 0.272 185 V C -2.119 174.203 176.094 0.380 0.000 1.043 185 V CA -2.301 60.140 62.300 0.234 0.000 0.915 185 V CB 1.032 32.848 31.823 -0.011 0.000 0.988 185 V HN 0.421 nan 8.190 nan 0.000 0.466 186 P HA 0.252 nan 4.420 nan 0.000 0.267 186 P C -0.380 177.103 177.300 0.305 0.000 1.200 186 P CA 0.031 63.310 63.100 0.299 0.000 0.772 186 P CB 0.578 32.469 31.700 0.318 0.000 0.855 187 R N 1.196 121.795 120.500 0.165 0.000 2.854 187 R HA 0.407 4.747 4.340 0.001 0.000 0.271 187 R C -0.147 176.164 176.300 0.019 0.000 0.996 187 R CA -0.794 55.325 56.100 0.031 0.000 0.961 187 R CB 1.195 31.435 30.300 -0.099 0.000 1.182 187 R HN 0.494 nan 8.270 nan 0.000 0.479 188 D N -0.173 120.214 120.400 -0.021 0.000 2.506 188 D HA 0.044 4.684 4.640 0.001 0.000 0.272 188 D C 0.465 176.748 176.300 -0.029 0.000 1.214 188 D CA -0.493 53.497 54.000 -0.016 0.000 1.067 188 D CB 0.500 41.284 40.800 -0.026 0.000 1.117 188 D HN 0.289 nan 8.370 nan 0.000 0.578 189 E N -0.656 119.531 120.200 -0.022 0.000 2.333 189 E HA -0.148 4.202 4.350 0.001 0.000 0.198 189 E C 0.350 176.929 176.600 -0.034 0.000 1.007 189 E CA 0.797 57.183 56.400 -0.023 0.000 0.845 189 E CB -0.631 29.060 29.700 -0.016 0.000 0.766 189 E HN 0.530 nan 8.360 nan 0.000 0.507 190 N N -0.326 118.348 118.700 -0.043 0.000 2.279 190 N HA 0.165 4.905 4.740 0.001 0.000 0.226 190 N C 0.666 176.131 175.510 -0.075 0.000 1.126 190 N CA 0.272 53.292 53.050 -0.049 0.000 0.846 190 N CB 0.954 39.416 38.487 -0.041 0.000 1.050 190 N HN 0.132 nan 8.380 nan 0.000 0.502 191 G N 1.658 110.401 108.800 -0.095 0.000 2.166 191 G HA2 -0.359 3.602 3.960 0.001 0.000 0.260 191 G HA3 -0.359 3.602 3.960 0.001 0.000 0.260 191 G C 0.113 174.863 174.900 -0.250 0.000 0.986 191 G CA 0.345 45.352 45.100 -0.155 0.000 0.683 191 G HN 0.419 nan 8.290 nan 0.000 0.527 192 K N 0.049 120.337 120.400 -0.187 0.000 2.172 192 K HA 0.510 4.831 4.320 0.001 0.000 0.276 192 K C 0.003 176.493 176.600 -0.183 0.000 1.013 192 K CA -0.896 55.280 56.287 -0.186 0.000 0.913 192 K CB 0.523 32.978 32.500 -0.075 0.000 1.055 192 K HN 0.139 nan 8.250 nan 0.000 0.461 193 Y N 2.853 123.171 120.300 0.031 0.000 2.511 193 Y HA 0.015 4.566 4.550 0.001 0.000 0.332 193 Y C 0.570 176.479 175.900 0.015 0.000 1.177 193 Y CA 0.112 58.242 58.100 0.050 0.000 1.422 193 Y CB 0.687 39.189 38.460 0.070 0.000 1.271 193 Y HN 0.351 nan 8.280 nan 0.000 0.550 194 K N 3.913 124.425 120.400 0.187 0.000 2.118 194 K HA 0.363 4.683 4.320 0.001 0.000 0.264 194 K C -0.614 175.950 176.600 -0.060 0.000 1.000 194 K CA -0.796 55.478 56.287 -0.021 0.000 0.929 194 K CB 0.940 33.370 32.500 -0.115 0.000 1.021 194 K HN 0.514 nan 8.250 nan 0.000 0.463 195 K N 1.729 121.980 120.400 -0.247 0.000 2.267 195 K HA 0.419 4.739 4.320 0.001 0.000 0.246 195 K C -1.162 175.227 176.600 -0.352 0.000 0.954 195 K CA -0.787 55.434 56.287 -0.110 0.000 0.824 195 K CB 1.337 33.818 32.500 -0.032 0.000 1.167 195 K HN 0.400 nan 8.250 nan 0.000 0.431 196 Y N -0.141 120.273 120.300 0.191 0.000 2.553 196 Y HA 0.159 4.710 4.550 0.001 0.000 0.347 196 Y C 0.615 176.659 175.900 0.239 0.000 1.019 196 Y CA -0.791 57.407 58.100 0.164 0.000 1.032 196 Y CB 2.050 40.555 38.460 0.074 0.000 1.284 196 Y HN 0.619 nan 8.280 nan 0.000 0.466 197 E N 0.902 121.261 120.200 0.264 0.000 2.474 197 E HA 0.425 4.775 4.350 0.001 0.000 0.194 197 E C -0.297 176.419 176.600 0.194 0.000 1.041 197 E CA 0.129 56.657 56.400 0.212 0.000 0.874 197 E CB 0.669 30.441 29.700 0.120 0.000 0.914 197 E HN 0.469 nan 8.360 nan 0.000 0.498 198 A N 0.967 123.826 122.820 0.065 0.000 2.549 198 A HA 0.443 4.764 4.320 0.001 0.000 0.297 198 A C -2.391 174.954 177.584 -0.398 0.000 1.061 198 A CA -1.432 50.568 52.037 -0.062 0.000 0.690 198 A CB 1.320 20.325 19.000 0.009 0.000 1.287 198 A HN -0.200 nan 8.150 nan 0.000 0.402 199 P HA -0.085 nan 4.420 nan 0.000 0.215 199 P C 1.673 179.013 177.300 0.067 0.000 1.157 199 P CA 2.162 65.150 63.100 -0.186 0.000 0.868 199 P CB 0.253 32.017 31.700 0.107 0.000 0.788 200 G N -0.464 108.377 108.800 0.068 0.000 2.470 200 G HA2 -0.224 3.737 3.960 0.001 0.000 0.220 200 G HA3 -0.224 3.737 3.960 0.001 0.000 0.220 200 G C 1.069 175.935 174.900 -0.058 0.000 1.121 200 G CA 0.668 45.774 45.100 0.010 0.000 0.766 200 G HN 0.176 nan 8.290 nan 0.000 0.553 201 D N 0.914 121.272 120.400 -0.069 0.000 2.178 201 D HA 0.007 4.648 4.640 0.001 0.000 0.201 201 D C 2.575 178.758 176.300 -0.195 0.000 0.980 201 D CA 1.151 55.135 54.000 -0.027 0.000 0.842 201 D CB -0.169 40.702 40.800 0.118 0.000 0.948 201 D HN 0.346 nan 8.370 nan 0.000 0.472 202 A N -0.778 121.735 122.820 -0.512 0.000 2.238 202 A HA 0.004 4.324 4.320 0.001 0.000 0.210 202 A C 1.755 179.130 177.584 -0.350 0.000 1.179 202 A CA -0.084 51.409 52.037 -0.908 0.000 0.827 202 A CB -0.554 17.727 19.000 -1.198 0.000 0.856 202 A HN 0.235 nan 8.150 nan 0.000 0.488 203 Y N 0.956 121.032 120.300 -0.373 0.000 2.030 203 Y HA -0.330 4.221 4.550 0.001 0.000 0.274 203 Y C 2.355 178.013 175.900 -0.403 0.000 1.153 203 Y CA 2.610 60.353 58.100 -0.595 0.000 1.115 203 Y CB -0.227 37.721 38.460 -0.853 0.000 0.969 203 Y HN 0.486 nan 8.280 nan 0.000 0.488 204 E N -0.255 119.827 120.200 -0.197 0.000 2.070 204 E HA -0.291 4.060 4.350 0.001 0.000 0.197 204 E C 1.786 178.274 176.600 -0.187 0.000 1.004 204 E CA 1.868 58.162 56.400 -0.177 0.000 0.805 204 E CB -0.240 29.440 29.700 -0.033 0.000 0.744 204 E HN 0.559 nan 8.360 nan 0.000 0.451 205 D N -0.471 119.862 120.400 -0.113 0.000 2.117 205 D HA -0.118 4.522 4.640 0.001 0.000 0.197 205 D C 1.956 178.228 176.300 -0.047 0.000 0.987 205 D CA 1.600 55.584 54.000 -0.026 0.000 0.829 205 D CB -0.525 40.332 40.800 0.094 0.000 0.961 205 D HN 0.200 nan 8.370 nan 0.000 0.460 206 T N 0.324 114.808 114.554 -0.116 0.000 2.777 206 T HA -0.074 4.277 4.350 0.001 0.000 0.266 206 T C 2.220 176.846 174.700 -0.125 0.000 1.040 206 T CA 0.540 62.617 62.100 -0.038 0.000 1.141 206 T CB -0.261 68.638 68.868 0.053 0.000 0.868 206 T HN -0.027 nan 8.240 nan 0.000 0.444 207 V N 1.624 121.331 119.914 -0.344 0.000 2.407 207 V HA -0.166 3.954 4.120 0.001 0.000 0.248 207 V C 2.491 178.475 176.094 -0.183 0.000 1.055 207 V CA 1.598 63.689 62.300 -0.348 0.000 1.049 207 V CB -0.504 30.997 31.823 -0.537 0.000 0.662 207 V HN 0.458 nan 8.190 nan 0.000 0.455 208 K N -0.086 120.239 120.400 -0.125 0.000 2.097 208 K HA -0.142 4.178 4.320 0.001 0.000 0.206 208 K C 1.977 178.570 176.600 -0.013 0.000 1.049 208 K CA 1.550 57.803 56.287 -0.056 0.000 0.933 208 K CB -0.073 32.412 32.500 -0.026 0.000 0.717 208 K HN 0.358 nan 8.250 nan 0.000 0.442 209 V N 1.299 121.230 119.914 0.028 0.000 2.453 209 V HA -0.215 3.905 4.120 0.001 0.000 0.247 209 V C 2.303 178.451 176.094 0.090 0.000 1.048 209 V CA 1.610 63.982 62.300 0.119 0.000 1.049 209 V CB -0.359 31.602 31.823 0.229 0.000 0.672 209 V HN 0.359 nan 8.190 nan 0.000 0.457 210 M N -0.526 119.012 119.600 -0.104 0.000 2.108 210 M HA -0.192 4.288 4.480 0.001 0.000 0.261 210 M C 2.357 178.502 176.300 -0.257 0.000 1.066 210 M CA 1.860 56.875 55.300 -0.476 0.000 1.107 210 M CB -0.478 31.840 32.600 -0.469 0.000 1.356 210 M HN 0.160 nan 8.290 nan 0.000 0.406 211 R N -0.281 120.141 120.500 -0.130 0.000 2.241 211 R HA -0.103 4.238 4.340 0.001 0.000 0.224 211 R C 2.131 178.418 176.300 -0.020 0.000 1.101 211 R CA 1.706 57.763 56.100 -0.072 0.000 0.995 211 R CB -0.690 29.577 30.300 -0.055 0.000 0.870 211 R HN 0.544 nan 8.270 nan 0.000 0.463 212 T N -1.696 112.868 114.554 0.017 0.000 3.085 212 T HA 0.054 4.405 4.350 0.001 0.000 0.263 212 T C 1.103 175.849 174.700 0.078 0.000 1.127 212 T CA 0.174 62.306 62.100 0.054 0.000 1.103 212 T CB -0.166 68.753 68.868 0.085 0.000 0.921 212 T HN 0.292 nan 8.240 nan 0.000 0.510 213 L N 0.376 121.647 121.223 0.081 0.000 4.001 213 L HA -0.141 4.199 4.340 0.001 0.000 0.413 213 L C -0.528 176.469 176.870 0.213 0.000 1.185 213 L CA 0.576 55.492 54.840 0.126 0.000 0.963 213 L CB -2.859 39.242 42.059 0.069 0.000 1.976 213 L HN 0.398 nan 8.230 nan 0.000 0.939 214 T N 0.507 115.227 114.554 0.277 0.000 2.934 214 T HA 0.417 4.768 4.350 0.001 0.000 0.328 214 T C -2.140 172.655 174.700 0.158 0.000 1.068 214 T CA -0.991 61.216 62.100 0.179 0.000 1.018 214 T CB 1.950 70.883 68.868 0.108 0.000 1.009 214 T HN -0.003 nan 8.240 nan 0.000 0.471 215 P HA 0.134 nan 4.420 nan 0.000 0.271 215 P C 1.012 178.195 177.300 -0.195 0.000 1.218 215 P CA -0.233 62.577 63.100 -0.482 0.000 0.780 215 P CB 0.865 32.215 31.700 -0.583 0.000 0.901 216 T N -1.359 113.119 114.554 -0.128 0.000 3.035 216 T HA 0.034 4.384 4.350 0.001 0.000 0.259 216 T C 0.253 174.783 174.700 -0.283 0.000 1.078 216 T CA 0.804 62.885 62.100 -0.032 0.000 1.132 216 T CB -0.501 68.505 68.868 0.229 0.000 0.900 216 T HN 0.516 nan 8.240 nan 0.000 0.480 217 H N -0.714 118.274 119.070 -0.138 0.000 2.894 217 H HA 0.719 5.275 4.556 0.001 0.000 0.367 217 H C -1.492 173.727 175.328 -0.182 0.000 1.144 217 H CA -0.881 55.096 56.048 -0.118 0.000 1.180 217 H CB 2.295 32.036 29.762 -0.036 0.000 1.758 217 H HN 0.021 nan 8.280 nan 0.000 0.541 218 V N 3.182 123.035 119.914 -0.101 0.000 2.488 218 V HA 0.508 4.629 4.120 0.001 0.000 0.293 218 V C -0.590 175.334 176.094 -0.285 0.000 1.027 218 V CA -0.750 61.422 62.300 -0.214 0.000 0.862 218 V CB 1.351 33.039 31.823 -0.225 0.000 1.008 218 V HN 0.696 nan 8.190 nan 0.000 0.428 219 V N 1.151 120.892 119.914 -0.287 0.000 3.102 219 V HA 0.797 4.917 4.120 0.001 0.000 0.312 219 V C -1.248 174.693 176.094 -0.255 0.000 1.135 219 V CA -0.877 61.230 62.300 -0.322 0.000 1.022 219 V CB 2.525 34.287 31.823 -0.101 0.000 1.056 219 V HN 0.409 nan 8.190 nan 0.000 0.436 220 F N 1.105 120.964 119.950 -0.151 0.000 2.450 220 F HA 0.575 5.102 4.527 0.001 0.000 0.332 220 F C 1.201 176.890 175.800 -0.186 0.000 1.093 220 F CA -0.809 57.072 58.000 -0.199 0.000 1.003 220 F CB 0.696 39.580 39.000 -0.194 0.000 1.151 220 F HN 0.917 nan 8.300 nan 0.000 0.474 221 N N 1.535 120.220 118.700 -0.025 0.000 2.727 221 N HA -0.235 4.506 4.740 0.001 0.000 0.249 221 N C 1.045 176.543 175.510 -0.020 0.000 1.048 221 N CA 0.647 53.651 53.050 -0.077 0.000 0.714 221 N CB -0.667 37.761 38.487 -0.099 0.000 0.959 221 N HN 1.180 nan 8.380 nan 0.000 0.544 222 G N -1.864 106.943 108.800 0.011 0.000 2.189 222 G HA2 -0.088 3.873 3.960 0.001 0.000 0.267 222 G HA3 -0.088 3.873 3.960 0.001 0.000 0.267 222 G C 0.035 175.012 174.900 0.129 0.000 0.975 222 G CA 0.904 46.074 45.100 0.117 0.000 0.644 222 G HN 1.397 nan 8.290 nan 0.000 0.537 223 A N -1.696 121.150 122.820 0.044 0.000 2.599 223 A HA 0.738 5.058 4.320 0.001 0.000 0.294 223 A C -0.188 177.375 177.584 -0.034 0.000 1.055 223 A CA 0.076 52.115 52.037 0.002 0.000 0.683 223 A CB 0.934 19.915 19.000 -0.032 0.000 1.278 223 A HN 1.434 nan 8.150 nan 0.000 0.412 224 V N 1.453 121.347 119.914 -0.033 0.000 2.694 224 V HA 0.382 4.502 4.120 0.001 0.000 0.306 224 V C 1.763 177.818 176.094 -0.065 0.000 1.054 224 V CA 1.995 64.260 62.300 -0.058 0.000 1.161 224 V CB 0.547 32.359 31.823 -0.018 0.000 0.916 224 V HN 2.494 nan 8.190 nan 0.000 0.490 225 G N 3.709 112.452 108.800 -0.095 0.000 2.186 225 G HA2 -0.294 3.667 3.960 0.001 0.000 0.266 225 G HA3 -0.294 3.667 3.960 0.001 0.000 0.266 225 G C 1.070 175.913 174.900 -0.096 0.000 0.982 225 G CA 0.783 45.820 45.100 -0.105 0.000 0.670 225 G HN 1.415 nan 8.290 nan 0.000 0.533 226 A N -0.247 122.529 122.820 -0.074 0.000 1.873 226 A HA 0.127 4.447 4.320 0.001 0.000 0.218 226 A C 1.840 179.371 177.584 -0.088 0.000 1.193 226 A CA 1.632 53.631 52.037 -0.063 0.000 0.629 226 A CB -0.241 18.733 19.000 -0.044 0.000 0.826 226 A HN 0.962 nan 8.150 nan 0.000 0.447 227 L N 1.368 122.528 121.223 -0.106 0.000 2.934 227 L HA 0.216 4.557 4.340 0.001 0.000 0.233 227 L C 0.256 176.999 176.870 -0.210 0.000 1.358 227 L CA -0.042 54.696 54.840 -0.171 0.000 1.233 227 L CB -0.864 41.073 42.059 -0.203 0.000 1.594 227 L HN 0.536 nan 8.230 nan 0.000 0.439 228 T N -4.359 110.083 114.554 -0.186 0.000 2.865 228 T HA 0.751 5.101 4.350 0.001 0.000 0.294 228 T C 0.650 175.316 174.700 -0.056 0.000 1.119 228 T CA 0.012 61.991 62.100 -0.201 0.000 1.007 228 T CB 2.504 71.158 68.868 -0.356 0.000 1.225 228 T HN 0.349 nan 8.240 nan 0.000 0.515 229 G N 2.512 111.334 108.800 0.036 0.000 2.629 229 G HA2 -0.412 3.548 3.960 0.001 0.000 0.313 229 G HA3 -0.412 3.548 3.960 0.001 0.000 0.313 229 G C 0.814 175.731 174.900 0.027 0.000 1.217 229 G CA 1.191 46.318 45.100 0.045 0.000 0.994 229 G HN 1.330 nan 8.290 nan 0.000 0.549 230 D N 0.891 121.304 120.400 0.022 0.000 2.311 230 D HA -0.079 4.561 4.640 0.001 0.000 0.212 230 D C 1.612 177.929 176.300 0.028 0.000 0.972 230 D CA 1.729 55.747 54.000 0.030 0.000 0.887 230 D CB -0.172 40.646 40.800 0.029 0.000 0.915 230 D HN 0.629 nan 8.370 nan 0.000 0.497 231 K N -0.063 120.332 120.400 -0.009 0.000 2.478 231 K HA 0.401 4.722 4.320 0.001 0.000 0.205 231 K C 0.123 176.642 176.600 -0.135 0.000 1.033 231 K CA -0.332 55.927 56.287 -0.046 0.000 1.091 231 K CB 1.475 33.940 32.500 -0.058 0.000 0.844 231 K HN 0.084 nan 8.250 nan 0.000 0.507 232 A N 1.411 124.171 122.820 -0.099 0.000 2.462 232 A HA 0.277 4.597 4.320 0.001 0.000 0.243 232 A C 0.293 177.710 177.584 -0.279 0.000 1.076 232 A CA -0.101 51.841 52.037 -0.158 0.000 0.773 232 A CB 0.093 19.090 19.000 -0.004 0.000 1.010 232 A HN 0.230 nan 8.150 nan 0.000 0.493 233 M N 1.541 120.780 119.600 -0.602 0.000 2.228 233 M HA 0.366 4.847 4.480 0.001 0.000 0.326 233 M C 0.729 176.822 176.300 -0.344 0.000 1.122 233 M CA 0.199 54.995 55.300 -0.840 0.000 1.161 233 M CB 1.026 32.470 32.600 -1.926 0.000 1.437 233 M HN 0.860 nan 8.290 nan 0.000 0.465 234 T N -0.744 113.796 114.554 -0.022 0.000 2.916 234 T HA 0.953 5.303 4.350 0.001 0.000 0.292 234 T C -0.828 173.994 174.700 0.203 0.000 1.055 234 T CA -0.804 61.369 62.100 0.122 0.000 1.009 234 T CB 2.094 71.044 68.868 0.136 0.000 1.118 234 T HN 0.918 nan 8.240 nan 0.000 0.497 235 A N 0.439 123.270 122.820 0.019 0.000 2.511 235 A HA 0.964 5.285 4.320 0.001 0.000 0.293 235 A C -1.313 176.197 177.584 -0.123 0.000 1.098 235 A CA -0.670 51.327 52.037 -0.067 0.000 0.643 235 A CB 0.715 19.531 19.000 -0.306 0.000 1.302 235 A HN 1.884 nan 8.150 nan 0.000 0.446 236 A N -0.523 122.250 122.820 -0.079 0.000 2.469 236 A HA 0.716 5.036 4.320 0.001 0.000 0.299 236 A C -0.511 177.082 177.584 0.014 0.000 1.098 236 A CA -0.475 51.547 52.037 -0.025 0.000 0.737 236 A CB 1.011 20.022 19.000 0.018 0.000 1.312 236 A HN 1.723 nan 8.150 nan 0.000 0.414 237 V N 1.396 121.340 119.914 0.049 0.000 2.617 237 V HA 0.371 4.492 4.120 0.001 0.000 0.304 237 V C 1.622 177.747 176.094 0.052 0.000 1.040 237 V CA 2.295 64.644 62.300 0.081 0.000 1.149 237 V CB 0.325 32.190 31.823 0.070 0.000 0.914 237 V HN 2.185 nan 8.190 nan 0.000 0.487 238 G N 3.651 112.474 108.800 0.039 0.000 2.258 238 G HA2 -0.199 3.762 3.960 0.001 0.000 0.233 238 G HA3 -0.199 3.762 3.960 0.001 0.000 0.233 238 G C 0.134 175.042 174.900 0.014 0.000 1.006 238 G CA 0.124 45.231 45.100 0.011 0.000 0.620 238 G HN 0.648 nan 8.290 nan 0.000 0.511 239 E N 1.105 121.332 120.200 0.044 0.000 2.354 239 E HA 0.418 4.769 4.350 0.001 0.000 0.269 239 E C 0.011 176.616 176.600 0.009 0.000 1.036 239 E CA -0.090 56.337 56.400 0.044 0.000 0.876 239 E CB 0.590 30.333 29.700 0.071 0.000 1.009 239 E HN 0.295 nan 8.360 nan 0.000 0.416 240 K N 1.894 122.264 120.400 -0.050 0.000 2.211 240 K HA 0.360 4.681 4.320 0.001 0.000 0.275 240 K C -0.989 175.456 176.600 -0.258 0.000 1.024 240 K CA -0.460 55.680 56.287 -0.245 0.000 0.887 240 K CB 1.409 33.796 32.500 -0.187 0.000 1.084 240 K HN 0.153 nan 8.250 nan 0.000 0.463 241 V N 4.307 124.006 119.914 -0.359 0.000 2.588 241 V HA 0.320 4.441 4.120 0.001 0.000 0.304 241 V C -0.948 174.982 176.094 -0.274 0.000 1.042 241 V CA -1.040 61.162 62.300 -0.162 0.000 0.877 241 V CB 1.723 33.629 31.823 0.138 0.000 0.996 241 V HN 0.564 nan 8.190 nan 0.000 0.425 242 L N 6.048 127.126 121.223 -0.241 0.000 2.282 242 L HA 0.647 4.987 4.340 0.001 0.000 0.288 242 L C -0.613 176.240 176.870 -0.028 0.000 1.033 242 L CA 0.207 54.945 54.840 -0.170 0.000 0.807 242 L CB 1.074 42.842 42.059 -0.485 0.000 1.209 242 L HN 0.561 nan 8.230 nan 0.000 0.423 243 I N 6.098 126.729 120.570 0.101 0.000 2.390 243 I HA 0.314 4.485 4.170 0.001 0.000 0.283 243 I C -0.649 175.603 176.117 0.226 0.000 1.016 243 I CA -0.752 60.645 61.300 0.161 0.000 1.151 243 I CB 1.570 39.653 38.000 0.138 0.000 1.293 243 I HN 0.242 nan 8.210 nan 0.000 0.458 244 V N 5.737 125.775 119.914 0.206 0.000 2.546 244 V HA 0.278 4.399 4.120 0.001 0.000 0.284 244 V C -0.414 175.901 176.094 0.369 0.000 1.050 244 V CA -0.376 62.078 62.300 0.257 0.000 0.981 244 V CB 1.222 33.138 31.823 0.154 0.000 0.990 244 V HN 0.653 nan 8.190 nan 0.000 0.474 245 H N 2.485 121.715 119.070 0.265 0.000 2.759 245 H HA 0.670 5.226 4.556 0.001 0.000 0.354 245 H C -0.389 175.053 175.328 0.191 0.000 1.074 245 H CA -0.200 55.976 56.048 0.214 0.000 1.226 245 H CB 1.708 31.617 29.762 0.245 0.000 1.648 245 H HN 0.805 nan 8.280 nan 0.000 0.529 246 S N 4.470 120.373 115.700 0.338 0.000 2.599 246 S HA 0.476 4.946 4.470 0.001 0.000 0.287 246 S C -1.236 173.472 174.600 0.180 0.000 1.105 246 S CA -0.946 57.403 58.200 0.248 0.000 0.899 246 S CB 2.487 65.819 63.200 0.219 0.000 1.100 246 S HN 0.596 nan 8.310 nan 0.000 0.482 247 Q N 0.505 120.364 119.800 0.098 0.000 2.406 247 Q HA 0.496 4.836 4.340 0.001 0.000 0.244 247 Q C 0.009 176.009 176.000 -0.000 0.000 0.884 247 Q CA -0.288 55.537 55.803 0.038 0.000 0.813 247 Q CB 1.558 30.315 28.738 0.032 0.000 1.368 247 Q HN 0.984 nan 8.270 nan 0.000 0.439 248 A N 3.128 125.926 122.820 -0.037 0.000 2.167 248 A HA -0.023 4.297 4.320 0.001 0.000 0.214 248 A C 1.170 178.711 177.584 -0.073 0.000 1.151 248 A CA 1.571 53.568 52.037 -0.067 0.000 0.735 248 A CB 0.134 19.058 19.000 -0.127 0.000 0.802 248 A HN 0.631 nan 8.150 nan 0.000 0.467 249 N N -1.957 116.716 118.700 -0.045 0.000 2.166 249 N HA 0.141 4.881 4.740 0.001 0.000 0.222 249 N C 0.106 175.622 175.510 0.010 0.000 1.282 249 N CA -0.046 52.990 53.050 -0.024 0.000 0.890 249 N CB 0.554 39.031 38.487 -0.016 0.000 1.114 249 N HN 0.328 nan 8.380 nan 0.000 0.494 250 R N 0.145 120.648 120.500 0.004 0.000 2.668 250 R HA 0.270 4.610 4.340 0.001 0.000 0.272 250 R C -1.466 174.814 176.300 -0.034 0.000 1.019 250 R CA -0.636 55.471 56.100 0.012 0.000 0.894 250 R CB 0.935 31.259 30.300 0.040 0.000 1.228 250 R HN 0.015 nan 8.270 nan 0.000 0.460 251 D N 1.086 121.462 120.400 -0.041 0.000 2.419 251 D HA 0.103 4.743 4.640 0.001 0.000 0.236 251 D C -0.184 176.005 176.300 -0.185 0.000 1.165 251 D CA 0.815 54.712 54.000 -0.171 0.000 0.882 251 D CB 1.368 42.153 40.800 -0.025 0.000 1.201 251 D HN 0.423 nan 8.370 nan 0.000 0.443 252 T N -0.456 113.878 114.554 -0.368 0.000 2.864 252 T HA 0.592 4.943 4.350 0.001 0.000 0.299 252 T C -1.474 173.027 174.700 -0.332 0.000 1.166 252 T CA -0.997 60.953 62.100 -0.250 0.000 1.007 252 T CB 1.039 69.806 68.868 -0.169 0.000 1.219 252 T HN 0.515 nan 8.240 nan 0.000 0.506 253 R N 1.998 122.372 120.500 -0.210 0.000 2.734 253 R HA 0.409 4.750 4.340 0.001 0.000 0.268 253 R C -3.236 172.832 176.300 -0.386 0.000 1.785 253 R CA -1.787 54.216 56.100 -0.161 0.000 1.461 253 R CB 0.803 31.149 30.300 0.075 0.000 1.308 253 R HN 0.314 nan 8.270 nan 0.000 0.586 254 P HA 0.027 nan 4.420 nan 0.000 0.269 254 P C -0.965 175.581 177.300 -1.258 0.000 1.209 254 P CA 0.184 62.642 63.100 -1.070 0.000 0.776 254 P CB 0.491 31.465 31.700 -1.210 0.000 0.876 255 H N 2.203 120.678 119.070 -0.992 0.000 3.042 255 H HA 0.295 4.852 4.556 0.001 0.000 0.345 255 H C -1.777 173.394 175.328 -0.261 0.000 1.052 255 H CA -0.743 54.943 56.048 -0.604 0.000 1.311 255 H CB 1.190 30.850 29.762 -0.171 0.000 1.810 255 H HN 0.217 nan 8.280 nan 0.000 0.505 256 L N 7.138 128.211 121.223 -0.249 0.000 2.268 256 L HA 0.362 4.702 4.340 0.001 0.000 0.289 256 L C -0.414 176.508 176.870 0.086 0.000 1.064 256 L CA -0.245 54.675 54.840 0.134 0.000 0.824 256 L CB -0.163 41.926 42.059 0.049 0.000 1.202 256 L HN 0.491 nan 8.230 nan 0.000 0.433 257 I N 6.608 127.407 120.570 0.382 0.000 2.505 257 I HA 0.256 4.426 4.170 0.001 0.000 0.287 257 I C 1.371 177.629 176.117 0.236 0.000 1.104 257 I CA 0.815 62.340 61.300 0.375 0.000 1.387 257 I CB -0.014 38.185 38.000 0.330 0.000 1.404 257 I HN 0.922 nan 8.210 nan 0.000 0.528 258 G N 4.102 112.975 108.800 0.122 0.000 2.195 258 G HA2 -0.138 3.822 3.960 0.001 0.000 0.224 258 G HA3 -0.138 3.822 3.960 0.001 0.000 0.224 258 G C 0.235 175.205 174.900 0.116 0.000 0.990 258 G CA -0.270 44.845 45.100 0.025 0.000 0.639 258 G HN 0.970 nan 8.290 nan 0.000 0.514 259 G N -1.346 107.418 108.800 -0.060 0.000 3.166 259 G HA2 0.786 4.746 3.960 0.001 0.000 0.267 259 G HA3 0.786 4.746 3.960 0.001 0.000 0.267 259 G C -0.880 173.407 174.900 -1.022 0.000 1.256 259 G CA -0.052 44.798 45.100 -0.416 0.000 0.859 259 G HN 0.622 nan 8.290 nan 0.000 0.590 260 H N -2.436 116.111 119.070 -0.872 0.000 2.928 260 H HA 0.586 5.142 4.556 0.001 0.000 0.285 260 H C -0.150 174.881 175.328 -0.496 0.000 1.438 260 H CA -0.178 55.610 56.048 -0.433 0.000 1.176 260 H CB 1.604 31.261 29.762 -0.176 0.000 1.864 260 H HN 0.807 nan 8.280 nan 0.000 0.567 261 G N 0.131 108.848 108.800 -0.138 0.000 2.716 261 G HA2 0.176 4.136 3.960 0.001 0.000 0.333 261 G HA3 0.176 4.136 3.960 0.001 0.000 0.333 261 G C -0.302 174.455 174.900 -0.239 0.000 1.168 261 G CA -0.401 44.416 45.100 -0.471 0.000 1.064 261 G HN 0.549 nan 8.290 nan 0.000 0.479 262 D N 1.114 121.491 120.400 -0.039 0.000 2.123 262 D HA -0.070 4.570 4.640 0.001 0.000 0.196 262 D C -0.120 175.794 176.300 -0.643 0.000 0.992 262 D CA 1.629 55.489 54.000 -0.233 0.000 0.833 262 D CB 0.112 40.862 40.800 -0.083 0.000 0.954 262 D HN 0.501 nan 8.370 nan 0.000 0.455 263 Y N -0.948 119.233 120.300 -0.199 0.000 2.373 263 Y HA 0.471 5.022 4.550 0.001 0.000 0.336 263 Y C -0.457 175.092 175.900 -0.585 0.000 0.979 263 Y CA -0.933 56.892 58.100 -0.459 0.000 1.080 263 Y CB 2.323 40.398 38.460 -0.642 0.000 1.190 263 Y HN -0.417 nan 8.280 nan 0.000 0.446 264 V N 2.551 122.151 119.914 -0.523 0.000 2.525 264 V HA 0.222 4.343 4.120 0.001 0.000 0.299 264 V C -1.063 174.814 176.094 -0.362 0.000 1.034 264 V CA -1.158 60.854 62.300 -0.478 0.000 0.863 264 V CB 1.646 33.093 31.823 -0.628 0.000 0.999 264 V HN 0.780 nan 8.190 nan 0.000 0.423 265 W N 3.971 125.275 121.300 0.007 0.000 2.085 265 W HA 0.354 5.014 4.660 0.001 0.000 0.392 265 W C 1.108 177.631 176.519 0.007 0.000 0.862 265 W CA -0.251 57.123 57.345 0.049 0.000 1.542 265 W CB 0.807 30.348 29.460 0.135 0.000 1.672 265 W HN 0.838 nan 8.180 nan 0.000 0.309 266 A N 1.824 124.722 122.820 0.131 0.000 1.972 266 A HA -0.206 4.115 4.320 0.001 0.000 0.219 266 A C 2.095 179.763 177.584 0.140 0.000 1.169 266 A CA 2.318 54.449 52.037 0.157 0.000 0.635 266 A CB -0.574 18.530 19.000 0.173 0.000 0.810 266 A HN 0.473 nan 8.150 nan 0.000 0.446 267 T N -4.548 110.072 114.554 0.111 0.000 3.113 267 T HA 0.365 4.715 4.350 0.001 0.000 0.256 267 T C 1.481 176.156 174.700 -0.041 0.000 1.131 267 T CA 1.120 63.249 62.100 0.049 0.000 1.074 267 T CB -0.092 68.800 68.868 0.041 0.000 0.944 267 T HN 1.691 nan 8.240 nan 0.000 0.516 268 G N 1.438 110.228 108.800 -0.017 0.000 2.184 268 G HA2 -0.223 3.737 3.960 0.001 0.000 0.264 268 G HA3 -0.223 3.737 3.960 0.001 0.000 0.264 268 G C -0.052 174.512 174.900 -0.559 0.000 0.975 268 G CA 0.141 45.113 45.100 -0.213 0.000 0.642 268 G HN 0.611 nan 8.290 nan 0.000 0.536 269 K N 0.104 120.291 120.400 -0.356 0.000 2.240 269 K HA 0.555 4.875 4.320 0.001 0.000 0.271 269 K C 0.733 177.223 176.600 -0.184 0.000 1.018 269 K CA -1.107 54.926 56.287 -0.424 0.000 0.874 269 K CB 0.738 33.111 32.500 -0.211 0.000 1.098 269 K HN 0.162 nan 8.250 nan 0.000 0.458 270 F N 0.623 120.481 119.950 -0.152 0.000 2.502 270 F HA -0.084 4.444 4.527 0.001 0.000 0.298 270 F C 1.378 177.208 175.800 0.050 0.000 1.111 270 F CA 0.208 58.100 58.000 -0.179 0.000 1.445 270 F CB 0.150 38.955 39.000 -0.324 0.000 1.081 270 F HN 0.415 nan 8.300 nan 0.000 0.558 271 N N -0.379 118.441 118.700 0.201 0.000 2.398 271 N HA 0.003 4.744 4.740 0.001 0.000 0.188 271 N C -0.005 175.603 175.510 0.162 0.000 1.122 271 N CA 0.492 53.641 53.050 0.164 0.000 0.866 271 N CB 0.024 38.577 38.487 0.111 0.000 0.970 271 N HN -0.022 nan 8.380 nan 0.000 0.462 272 T N 3.025 117.698 114.554 0.198 0.000 2.743 272 T HA 0.312 4.663 4.350 0.001 0.000 0.292 272 T C -2.504 172.345 174.700 0.250 0.000 0.972 272 T CA -1.358 60.846 62.100 0.174 0.000 0.967 272 T CB 1.833 70.785 68.868 0.139 0.000 0.926 272 T HN -0.044 nan 8.240 nan 0.000 0.459 273 P HA 0.084 nan 4.420 nan 0.000 0.264 273 P C -2.303 175.007 177.300 0.017 0.000 1.179 273 P CA -0.936 62.239 63.100 0.125 0.000 0.763 273 P CB -0.250 31.488 31.700 0.063 0.000 0.806 274 P HA 0.129 nan 4.420 nan 0.000 0.274 274 P C -0.590 176.548 177.300 -0.271 0.000 1.231 274 P CA -0.036 62.754 63.100 -0.516 0.000 0.790 274 P CB 0.820 31.763 31.700 -1.261 0.000 0.951 275 D N 0.096 120.350 120.400 -0.243 0.000 2.344 275 D HA 0.288 4.928 4.640 0.001 0.000 0.244 275 D C 0.143 176.302 176.300 -0.234 0.000 1.134 275 D CA 0.031 53.931 54.000 -0.166 0.000 0.930 275 D CB 1.138 41.875 40.800 -0.104 0.000 1.175 275 D HN 0.200 nan 8.370 nan 0.000 0.437 276 V N -2.465 117.325 119.914 -0.207 0.000 3.001 276 V HA 0.440 4.560 4.120 0.001 0.000 0.314 276 V C -0.487 175.465 176.094 -0.236 0.000 1.099 276 V CA -0.956 61.163 62.300 -0.303 0.000 0.989 276 V CB 2.036 33.659 31.823 -0.333 0.000 1.040 276 V HN 0.512 nan 8.190 nan 0.000 0.434 277 D N 0.256 120.489 120.400 -0.279 0.000 2.772 277 D HA -0.140 4.501 4.640 0.001 0.000 0.233 277 D C 0.195 176.442 176.300 -0.088 0.000 1.143 277 D CA 1.035 54.914 54.000 -0.203 0.000 0.700 277 D CB -0.697 39.986 40.800 -0.196 0.000 1.076 277 D HN 0.809 nan 8.370 nan 0.000 0.430 278 Q N 0.161 119.925 119.800 -0.060 0.000 2.332 278 Q HA 0.097 4.438 4.340 0.001 0.000 0.263 278 Q C 1.769 177.919 176.000 0.250 0.000 0.979 278 Q CA 0.328 56.183 55.803 0.086 0.000 0.885 278 Q CB 0.911 29.689 28.738 0.066 0.000 1.218 278 Q HN 0.616 nan 8.270 nan 0.000 0.405 279 E N 0.916 121.268 120.200 0.253 0.000 2.099 279 E HA 0.042 4.393 4.350 0.001 0.000 0.191 279 E C -0.315 176.396 176.600 0.185 0.000 0.962 279 E CA 0.518 57.045 56.400 0.212 0.000 0.826 279 E CB 0.426 30.250 29.700 0.206 0.000 0.788 279 E HN 0.361 nan 8.360 nan 0.000 0.461 280 T N 1.216 115.919 114.554 0.248 0.000 3.011 280 T HA 0.371 4.721 4.350 0.001 0.000 0.303 280 T C -1.441 173.405 174.700 0.242 0.000 0.997 280 T CA -0.875 61.283 62.100 0.097 0.000 1.007 280 T CB 0.751 69.623 68.868 0.008 0.000 1.017 280 T HN 0.354 nan 8.240 nan 0.000 0.443 281 W N 2.321 123.650 121.300 0.048 0.000 2.481 281 W HA 0.874 5.535 4.660 0.001 0.000 0.369 281 W C -1.122 175.480 176.519 0.139 0.000 1.235 281 W CA -1.406 55.984 57.345 0.075 0.000 1.344 281 W CB 0.599 30.088 29.460 0.048 0.000 1.360 281 W HN 0.499 nan 8.180 nan 0.000 0.658 282 F N 1.918 121.985 119.950 0.196 0.000 2.539 282 F HA 0.621 5.148 4.527 0.001 0.000 0.318 282 F C -1.126 174.728 175.800 0.090 0.000 1.135 282 F CA -1.711 56.329 58.000 0.066 0.000 0.915 282 F CB 1.016 40.046 39.000 0.049 0.000 1.176 282 F HN 0.245 nan 8.300 nan 0.000 0.440 283 I N 8.280 128.484 120.570 -0.611 0.000 2.439 283 I HA 0.343 4.513 4.170 0.001 0.000 0.285 283 I C -2.377 173.345 176.117 -0.659 0.000 1.021 283 I CA -2.091 58.972 61.300 -0.394 0.000 1.091 283 I CB 2.114 40.004 38.000 -0.184 0.000 1.242 283 I HN 0.363 nan 8.210 nan 0.000 0.439 284 P HA 0.099 nan 4.420 nan 0.000 0.275 284 P C 0.183 177.411 177.300 -0.120 0.000 1.228 284 P CA -0.060 62.891 63.100 -0.249 0.000 0.786 284 P CB 0.839 32.553 31.700 0.024 0.000 0.927 285 G N 0.594 109.352 108.800 -0.071 0.000 2.321 285 G HA2 0.293 4.253 3.960 0.001 0.000 0.237 285 G HA3 0.293 4.253 3.960 0.001 0.000 0.237 285 G C 1.001 175.918 174.900 0.029 0.000 1.282 285 G CA 0.344 45.433 45.100 -0.019 0.000 0.886 285 G HN 0.898 nan 8.290 nan 0.000 0.528 286 G N -0.391 108.443 108.800 0.056 0.000 2.134 286 G HA2 0.301 4.261 3.960 0.001 0.000 0.209 286 G HA3 0.301 4.261 3.960 0.001 0.000 0.209 286 G C 0.291 175.327 174.900 0.226 0.000 0.993 286 G CA 0.694 45.894 45.100 0.167 0.000 0.669 286 G HN 2.132 nan 8.290 nan 0.000 0.519 287 A N -1.314 121.575 122.820 0.115 0.000 2.593 287 A HA 1.117 5.438 4.320 0.001 0.000 0.290 287 A C -0.200 177.419 177.584 0.059 0.000 1.126 287 A CA 0.156 52.256 52.037 0.105 0.000 0.695 287 A CB 1.076 20.111 19.000 0.058 0.000 1.290 287 A HN 2.103 nan 8.150 nan 0.000 0.414 288 A N -0.712 122.125 122.820 0.029 0.000 2.380 288 A HA 0.948 5.269 4.320 0.001 0.000 0.315 288 A C 0.072 177.667 177.584 0.018 0.000 1.101 288 A CA -0.089 51.974 52.037 0.042 0.000 0.771 288 A CB 1.597 20.600 19.000 0.004 0.000 1.287 288 A HN 2.273 nan 8.150 nan 0.000 0.436 289 G N -1.131 107.736 108.800 0.112 0.000 2.733 289 G HA2 0.842 4.803 3.960 0.001 0.000 0.288 289 G HA3 0.842 4.803 3.960 0.001 0.000 0.288 289 G C -0.954 174.085 174.900 0.231 0.000 1.373 289 G CA -0.071 45.120 45.100 0.152 0.000 0.895 289 G HN 1.869 nan 8.290 nan 0.000 0.479 290 A N -1.085 121.910 122.820 0.293 0.000 2.488 290 A HA 0.923 5.244 4.320 0.001 0.000 0.298 290 A C -0.469 177.324 177.584 0.349 0.000 1.044 290 A CA 0.055 52.307 52.037 0.359 0.000 0.693 290 A CB 1.538 20.781 19.000 0.405 0.000 1.272 290 A HN 2.178 nan 8.150 nan 0.000 0.402 291 A N 1.130 124.082 122.820 0.220 0.000 2.365 291 A HA 0.817 5.137 4.320 0.001 0.000 0.318 291 A C -1.340 176.366 177.584 0.203 0.000 1.091 291 A CA -0.415 51.601 52.037 -0.035 0.000 0.763 291 A CB 0.884 19.612 19.000 -0.454 0.000 1.248 291 A HN 1.509 nan 8.150 nan 0.000 0.442 292 F N 2.274 122.260 119.950 0.060 0.000 2.467 292 F HA 0.677 5.205 4.527 0.001 0.000 0.336 292 F C -1.295 174.592 175.800 0.145 0.000 1.123 292 F CA -0.570 57.533 58.000 0.172 0.000 0.964 292 F CB 1.384 40.559 39.000 0.293 0.000 1.136 292 F HN 0.600 nan 8.300 nan 0.000 0.447 293 Y N 3.597 123.779 120.300 -0.198 0.000 2.470 293 Y HA 0.476 5.027 4.550 0.001 0.000 0.341 293 Y C -1.076 174.609 175.900 -0.358 0.000 1.021 293 Y CA -0.997 56.957 58.100 -0.243 0.000 1.025 293 Y CB 2.047 40.247 38.460 -0.433 0.000 1.266 293 Y HN 0.517 nan 8.280 nan 0.000 0.448 294 T N 7.052 121.114 114.554 -0.821 0.000 2.743 294 T HA 0.372 4.723 4.350 0.001 0.000 0.292 294 T C -0.620 173.454 174.700 -1.045 0.000 0.972 294 T CA -0.251 61.462 62.100 -0.646 0.000 0.967 294 T CB -0.334 68.364 68.868 -0.283 0.000 0.926 294 T HN 0.374 nan 8.240 nan 0.000 0.459 295 F N 2.416 122.017 119.950 -0.582 0.000 2.572 295 F HA 0.107 4.634 4.527 0.001 0.000 0.370 295 F C 1.828 177.487 175.800 -0.234 0.000 1.103 295 F CA 0.326 58.093 58.000 -0.389 0.000 1.286 295 F CB 0.720 39.597 39.000 -0.206 0.000 1.105 295 F HN 0.575 nan 8.300 nan 0.000 0.583 296 Q N 1.294 121.119 119.800 0.041 0.000 2.185 296 Q HA 0.169 4.510 4.340 0.001 0.000 0.234 296 Q C -0.420 175.596 176.000 0.026 0.000 0.819 296 Q CA 0.063 55.871 55.803 0.009 0.000 0.961 296 Q CB 1.234 29.944 28.738 -0.046 0.000 1.140 296 Q HN 0.583 nan 8.270 nan 0.000 0.492 297 Q N 1.024 120.930 119.800 0.177 0.000 2.359 297 Q HA 0.427 4.767 4.340 0.001 0.000 0.274 297 Q C -2.618 173.591 176.000 0.348 0.000 1.074 297 Q CA -1.768 54.093 55.803 0.097 0.000 0.810 297 Q CB 2.886 31.588 28.738 -0.060 0.000 1.342 297 Q HN -0.017 nan 8.270 nan 0.000 0.427 298 P HA 0.559 nan 4.420 nan 0.000 0.279 298 P C -0.002 177.538 177.300 0.400 0.000 1.276 298 P CA 0.235 63.536 63.100 0.335 0.000 0.801 298 P CB 1.165 33.026 31.700 0.269 0.000 1.127 299 G N -0.747 108.237 108.800 0.306 0.000 2.384 299 G HA2 -0.064 3.896 3.960 0.001 0.000 0.668 299 G HA3 -0.064 3.896 3.960 0.001 0.000 0.668 299 G C -1.414 173.641 174.900 0.257 0.000 1.280 299 G CA -0.507 44.728 45.100 0.224 0.000 0.992 299 G HN 0.698 nan 8.290 nan 0.000 0.512 300 I N 0.272 120.922 120.570 0.134 0.000 2.365 300 I HA 0.701 4.871 4.170 0.001 0.000 0.291 300 I C -0.717 175.486 176.117 0.143 0.000 1.004 300 I CA -0.980 60.411 61.300 0.152 0.000 1.311 300 I CB 0.551 38.553 38.000 0.003 0.000 1.401 300 I HN 0.494 nan 8.210 nan 0.000 0.491 301 Y N 5.567 125.973 120.300 0.175 0.000 2.485 301 Y HA 0.688 5.239 4.550 0.001 0.000 0.345 301 Y C 0.277 176.358 175.900 0.302 0.000 0.998 301 Y CA -0.758 57.500 58.100 0.263 0.000 1.059 301 Y CB 1.966 40.656 38.460 0.384 0.000 1.234 301 Y HN 0.593 nan 8.280 nan 0.000 0.461 302 A N 1.988 125.087 122.820 0.465 0.000 2.320 302 A HA 0.686 5.006 4.320 0.001 0.000 0.334 302 A C -2.161 175.769 177.584 0.577 0.000 1.147 302 A CA -0.616 51.731 52.037 0.517 0.000 0.820 302 A CB 0.734 20.000 19.000 0.445 0.000 1.218 302 A HN 0.697 nan 8.150 nan 0.000 0.482 303 Y N 1.780 122.325 120.300 0.409 0.000 2.329 303 Y HA 0.531 5.082 4.550 0.001 0.000 0.328 303 Y C -0.557 175.528 175.900 0.308 0.000 0.992 303 Y CA -0.725 57.580 58.100 0.341 0.000 1.151 303 Y CB 1.712 40.407 38.460 0.392 0.000 1.150 303 Y HN 0.932 nan 8.280 nan 0.000 0.450 304 V N 2.824 122.643 119.914 -0.158 0.000 3.160 304 V HA 0.606 4.726 4.120 0.001 0.000 0.310 304 V C -1.116 174.866 176.094 -0.186 0.000 1.181 304 V CA -1.158 61.076 62.300 -0.109 0.000 1.047 304 V CB 1.990 33.656 31.823 -0.262 0.000 1.068 304 V HN 0.832 nan 8.190 nan 0.000 0.441 305 N N 1.083 119.724 118.700 -0.098 0.000 2.422 305 N HA 0.162 4.902 4.740 0.001 0.000 0.264 305 N C 0.270 175.689 175.510 -0.153 0.000 1.063 305 N CA 0.003 52.983 53.050 -0.117 0.000 0.959 305 N CB 0.495 38.924 38.487 -0.095 0.000 1.087 305 N HN 0.961 nan 8.380 nan 0.000 0.483 306 H N 3.148 122.103 119.070 -0.192 0.000 2.607 306 H HA 0.032 4.588 4.556 0.001 0.000 0.288 306 H C -0.362 174.902 175.328 -0.107 0.000 1.058 306 H CA 0.076 56.027 56.048 -0.161 0.000 1.178 306 H CB -0.160 29.494 29.762 -0.181 0.000 1.340 306 H HN 0.535 nan 8.280 nan 0.000 0.591 307 N N 1.382 120.076 118.700 -0.010 0.000 2.437 307 N HA -0.005 4.736 4.740 0.001 0.000 0.243 307 N C 1.008 176.460 175.510 -0.096 0.000 1.041 307 N CA -0.246 52.801 53.050 -0.005 0.000 0.940 307 N CB 0.537 39.015 38.487 -0.015 0.000 1.133 307 N HN 0.310 nan 8.380 nan 0.000 0.506 308 L N 3.066 124.229 121.223 -0.100 0.000 2.353 308 L HA -0.135 4.206 4.340 0.001 0.000 0.220 308 L C 1.443 178.301 176.870 -0.019 0.000 1.133 308 L CA 0.523 55.306 54.840 -0.096 0.000 0.798 308 L CB -0.167 41.876 42.059 -0.027 0.000 0.922 308 L HN 0.509 nan 8.230 nan 0.000 0.445 309 I N -0.245 120.306 120.570 -0.032 0.000 2.286 309 I HA -0.202 3.969 4.170 0.001 0.000 0.245 309 I C 2.457 178.524 176.117 -0.084 0.000 1.104 309 I CA 1.269 62.554 61.300 -0.026 0.000 1.397 309 I CB -0.539 37.446 38.000 -0.024 0.000 1.072 309 I HN 0.178 nan 8.210 nan 0.000 0.417 310 E N 0.592 120.721 120.200 -0.120 0.000 2.110 310 E HA -0.194 4.156 4.350 0.001 0.000 0.193 310 E C 2.322 178.753 176.600 -0.281 0.000 0.988 310 E CA 1.300 57.596 56.400 -0.173 0.000 0.804 310 E CB -0.228 29.381 29.700 -0.153 0.000 0.745 310 E HN 0.517 nan 8.360 nan 0.000 0.458 311 A N 0.331 122.929 122.820 -0.369 0.000 1.872 311 A HA -0.073 4.247 4.320 0.001 0.000 0.214 311 A C 1.664 178.815 177.584 -0.723 0.000 1.187 311 A CA 1.003 52.647 52.037 -0.656 0.000 0.614 311 A CB -0.385 18.061 19.000 -0.923 0.000 0.826 311 A HN 0.206 nan 8.150 nan 0.000 0.442 312 F N -1.286 118.585 119.950 -0.131 0.000 2.721 312 F HA 0.210 4.737 4.527 0.001 0.000 0.301 312 F C 2.179 177.926 175.800 -0.087 0.000 1.096 312 F CA 0.147 58.088 58.000 -0.098 0.000 1.308 312 F CB 0.612 39.561 39.000 -0.085 0.000 1.086 312 F HN 0.114 nan 8.300 nan 0.000 0.587 313 E N -0.426 119.789 120.200 0.024 0.000 2.332 313 E HA 0.143 4.493 4.350 0.001 0.000 0.202 313 E C 1.704 178.258 176.600 -0.076 0.000 0.877 313 E CA 0.480 56.873 56.400 -0.011 0.000 0.979 313 E CB 0.186 29.875 29.700 -0.017 0.000 0.969 313 E HN 0.227 nan 8.360 nan 0.000 0.495 314 L N -0.528 120.620 121.223 -0.125 0.000 2.529 314 L HA 0.269 4.609 4.340 0.001 0.000 0.223 314 L C 1.411 178.175 176.870 -0.177 0.000 1.113 314 L CA 1.154 55.893 54.840 -0.169 0.000 0.861 314 L CB 0.265 42.221 42.059 -0.172 0.000 1.012 314 L HN 0.304 nan 8.230 nan 0.000 0.461 315 G N -1.282 107.392 108.800 -0.210 0.000 2.192 315 G HA2 -0.165 3.795 3.960 0.001 0.000 0.193 315 G HA3 -0.165 3.795 3.960 0.001 0.000 0.193 315 G C 0.658 175.282 174.900 -0.459 0.000 0.999 315 G CA -0.058 44.894 45.100 -0.246 0.000 0.659 315 G HN 0.474 nan 8.290 nan 0.000 0.503 316 A N 0.231 122.691 122.820 -0.601 0.000 3.077 316 A HA 0.829 5.149 4.320 0.001 0.000 0.255 316 A C 0.730 177.735 177.584 -0.964 0.000 1.728 316 A CA 1.240 52.638 52.037 -1.065 0.000 1.383 316 A CB -0.700 17.831 19.000 -0.781 0.000 1.097 316 A HN 2.044 nan 8.150 nan 0.000 0.634 317 A N 0.394 122.812 122.820 -0.670 0.000 2.427 317 A HA 0.829 5.150 4.320 0.001 0.000 0.298 317 A C -0.198 177.443 177.584 0.094 0.000 1.036 317 A CA 0.174 52.105 52.037 -0.177 0.000 0.701 317 A CB 1.139 19.970 19.000 -0.281 0.000 1.250 317 A HN 1.678 nan 8.150 nan 0.000 0.412 318 A N 1.614 124.651 122.820 0.361 0.000 2.435 318 A HA 0.913 5.233 4.320 0.001 0.000 0.296 318 A C -0.676 177.056 177.584 0.245 0.000 1.147 318 A CA -0.551 51.591 52.037 0.176 0.000 0.775 318 A CB 0.981 20.080 19.000 0.166 0.000 1.340 318 A HN 0.968 nan 8.150 nan 0.000 0.427 319 H N -1.337 117.744 119.070 0.019 0.000 2.747 319 H HA 0.616 5.172 4.556 0.001 0.000 0.371 319 H C -1.817 173.429 175.328 -0.138 0.000 1.161 319 H CA -0.453 55.637 56.048 0.070 0.000 1.167 319 H CB 2.041 31.845 29.762 0.070 0.000 1.732 319 H HN 0.497 nan 8.280 nan 0.000 0.544 320 F N 1.270 121.344 119.950 0.207 0.000 2.507 320 F HA 0.340 4.867 4.527 0.001 0.000 0.325 320 F C -0.251 175.590 175.800 0.068 0.000 1.116 320 F CA -0.791 57.225 58.000 0.027 0.000 0.930 320 F CB 1.733 40.704 39.000 -0.048 0.000 1.146 320 F HN 0.191 nan 8.300 nan 0.000 0.447 321 K N 3.625 124.118 120.400 0.155 0.000 2.293 321 K HA 0.630 4.950 4.320 0.001 0.000 0.267 321 K C -1.284 175.352 176.600 0.060 0.000 1.010 321 K CA -0.632 55.730 56.287 0.126 0.000 0.875 321 K CB 2.020 34.571 32.500 0.085 0.000 1.106 321 K HN 0.307 nan 8.250 nan 0.000 0.450 322 V N 2.670 122.629 119.914 0.074 0.000 2.495 322 V HA 0.277 4.398 4.120 0.001 0.000 0.298 322 V C 0.399 176.532 176.094 0.065 0.000 1.031 322 V CA -0.833 61.446 62.300 -0.035 0.000 0.871 322 V CB 1.602 33.329 31.823 -0.160 0.000 0.988 322 V HN 0.897 nan 8.190 nan 0.000 0.432 323 T N 1.135 115.711 114.554 0.037 0.000 2.912 323 T HA 0.928 5.279 4.350 0.001 0.000 0.280 323 T C 0.242 174.990 174.700 0.079 0.000 0.989 323 T CA 0.098 62.239 62.100 0.068 0.000 0.995 323 T CB 1.765 70.664 68.868 0.052 0.000 1.077 323 T HN 1.851 nan 8.240 nan 0.000 0.531 324 G N 0.287 109.142 108.800 0.090 0.000 2.343 324 G HA2 0.223 4.183 3.960 0.001 0.000 0.465 324 G HA3 0.223 4.183 3.960 0.001 0.000 0.465 324 G C -1.547 173.425 174.900 0.121 0.000 1.282 324 G CA -0.966 44.189 45.100 0.092 0.000 0.996 324 G HN 0.801 nan 8.290 nan 0.000 0.521 325 E N -0.060 120.206 120.200 0.109 0.000 2.283 325 E HA 0.241 4.591 4.350 0.001 0.000 0.278 325 E C -0.002 176.700 176.600 0.171 0.000 1.027 325 E CA -0.605 55.877 56.400 0.137 0.000 0.843 325 E CB 1.361 31.118 29.700 0.095 0.000 1.062 325 E HN 0.531 nan 8.360 nan 0.000 0.401 326 W N 3.804 125.137 121.300 0.055 0.000 2.190 326 W HA 0.055 4.716 4.660 0.001 0.000 0.330 326 W C -0.220 176.332 176.519 0.055 0.000 1.299 326 W CA -0.069 57.312 57.345 0.060 0.000 1.215 326 W CB 0.732 30.221 29.460 0.047 0.000 1.147 326 W HN 0.310 nan 8.180 nan 0.000 0.563 327 N N 4.360 122.623 118.700 -0.729 0.000 2.546 327 N HA 0.029 4.769 4.740 0.001 0.000 0.238 327 N C 0.356 175.611 175.510 -0.425 0.000 0.984 327 N CA -0.038 52.757 53.050 -0.426 0.000 0.935 327 N CB 0.539 38.814 38.487 -0.354 0.000 1.122 327 N HN 0.391 nan 8.380 nan 0.000 0.510 328 D N 1.430 121.827 120.400 -0.006 0.000 2.312 328 D HA -0.144 4.497 4.640 0.001 0.000 0.211 328 D C 0.704 177.051 176.300 0.077 0.000 0.964 328 D CA 0.702 54.806 54.000 0.174 0.000 0.877 328 D CB 0.498 41.436 40.800 0.230 0.000 0.924 328 D HN 0.615 nan 8.370 nan 0.000 0.515 329 D N 0.849 121.254 120.400 0.008 0.000 2.117 329 D HA -0.079 4.562 4.640 0.001 0.000 0.198 329 D C 2.318 178.613 176.300 -0.008 0.000 0.982 329 D CA 0.576 54.580 54.000 0.006 0.000 0.828 329 D CB -0.098 40.696 40.800 -0.010 0.000 0.967 329 D HN 0.151 nan 8.370 nan 0.000 0.464 330 L N -1.040 120.145 121.223 -0.063 0.000 2.056 330 L HA 0.042 4.382 4.340 0.001 0.000 0.207 330 L C 1.267 178.132 176.870 -0.008 0.000 1.078 330 L CA 0.563 55.367 54.840 -0.061 0.000 0.749 330 L CB -0.078 41.900 42.059 -0.135 0.000 0.901 330 L HN 0.171 nan 8.230 nan 0.000 0.433 331 M N -1.356 118.255 119.600 0.018 0.000 2.365 331 M HA 0.310 4.790 4.480 0.001 0.000 0.288 331 M C -1.428 175.108 176.300 0.393 0.000 1.152 331 M CA -0.128 55.286 55.300 0.190 0.000 0.948 331 M CB 2.355 35.111 32.600 0.259 0.000 1.729 331 M HN -0.238 nan 8.290 nan 0.000 0.487 332 T N 1.369 116.096 114.554 0.289 0.000 2.932 332 T HA 0.411 4.762 4.350 0.001 0.000 0.318 332 T C -1.569 173.214 174.700 0.139 0.000 1.265 332 T CA -0.390 61.868 62.100 0.263 0.000 1.036 332 T CB 1.911 70.900 68.868 0.202 0.000 1.209 332 T HN 0.659 nan 8.240 nan 0.000 0.484 333 S N 3.227 118.970 115.700 0.072 0.000 2.473 333 S HA 0.309 4.780 4.470 0.001 0.000 0.312 333 S C 1.478 176.092 174.600 0.024 0.000 1.087 333 S CA -0.656 57.559 58.200 0.026 0.000 1.077 333 S CB -0.219 62.965 63.200 -0.028 0.000 1.065 333 S HN 0.547 nan 8.310 nan 0.000 0.510 334 V N 4.871 124.805 119.914 0.034 0.000 2.343 334 V HA -0.006 4.114 4.120 0.001 0.000 0.247 334 V C 0.795 176.897 176.094 0.014 0.000 1.051 334 V CA 1.323 63.639 62.300 0.028 0.000 1.036 334 V CB -0.421 31.420 31.823 0.029 0.000 0.654 334 V HN 0.735 nan 8.190 nan 0.000 0.451 335 L N 0.092 121.320 121.223 0.009 0.000 2.406 335 L HA 0.760 5.100 4.340 0.001 0.000 0.270 335 L C -0.021 176.845 176.870 -0.007 0.000 0.982 335 L CA -0.493 54.348 54.840 0.001 0.000 0.843 335 L CB 0.953 43.013 42.059 0.002 0.000 1.225 335 L HN 0.054 nan 8.230 nan 0.000 0.412 336 A N 5.729 128.540 122.820 -0.015 0.000 2.425 336 A HA 0.568 4.889 4.320 0.001 0.000 0.242 336 A C -2.218 175.354 177.584 -0.020 0.000 1.077 336 A CA -0.920 51.102 52.037 -0.025 0.000 0.781 336 A CB -0.744 18.235 19.000 -0.034 0.000 1.020 336 A HN 0.684 nan 8.150 nan 0.000 0.494 337 P HA 0.074 nan 4.420 nan 0.000 0.257 337 P C -0.357 176.932 177.300 -0.018 0.000 1.162 337 P CA 1.025 64.114 63.100 -0.020 0.000 0.762 337 P CB 0.264 31.949 31.700 -0.024 0.000 0.753 338 S N 1.357 117.049 115.700 -0.014 0.000 2.588 338 S HA 0.713 5.184 4.470 0.001 0.000 0.269 338 S C 0.141 174.735 174.600 -0.010 0.000 1.157 338 S CA -0.760 57.432 58.200 -0.012 0.000 0.824 338 S CB 0.999 64.192 63.200 -0.011 0.000 1.126 338 S HN 0.473 nan 8.310 nan 0.000 0.464 339 G N 0.000 108.794 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925