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 3h4h_1_C DATA FIRST_RESID 5 DATA SEQUENCE TAAEIAALPR QKVELVDPPF VHAHSQVAEG GPKVVEFTMV IEEKKIVIDD DATA SEQUENCE AGTEVHAMAF NGTVPGPLMV VHQDDYLELT LINPETNTLT HNIDFHAATG DATA SEQUENCE ALGGGGLTEI NPGEKTILRF KATKPGVFVY HCAPPGMVPW HVVSGMNGAI DATA SEQUENCE MVLPREGLHD GKGKALTYDK IYYVGEQDFY VPRDENGKYK KYEAPGDAYE DATA SEQUENCE DTVKVMRTLT PTHVVFNGAV GALTGDKAMT AAVGEKVLIV HSQANRDTRP DATA SEQUENCE HLIGGHGDYV WATGKFNTPP DVDQETWFIP GGAAGAAFYT FQQPGIYAYV DATA SEQUENCE NHNLIEAXEL GAAAHFKVTG EWNDDLMTSV LAPSG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.679 174.700 -0.035 0.000 1.109 5 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 5 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 6 A N 0.925 123.722 122.820 -0.038 0.000 1.908 6 A HA 0.277 4.598 4.320 0.001 0.000 0.218 6 A C 2.598 180.141 177.584 -0.070 0.000 1.181 6 A CA 2.692 54.692 52.037 -0.062 0.000 0.627 6 A CB -1.533 17.440 19.000 -0.046 0.000 0.818 6 A HN 1.703 nan 8.150 nan 0.000 0.445 7 A N -0.286 122.505 122.820 -0.048 0.000 1.883 7 A HA -0.204 4.117 4.320 0.001 0.000 0.217 7 A C 1.929 179.482 177.584 -0.052 0.000 1.186 7 A CA 1.803 53.813 52.037 -0.045 0.000 0.624 7 A CB -0.577 18.405 19.000 -0.030 0.000 0.822 7 A HN 0.639 nan 8.150 nan 0.000 0.444 8 E N -0.443 119.729 120.200 -0.046 0.000 2.110 8 E HA -0.129 4.222 4.350 0.001 0.000 0.193 8 E C 1.868 178.423 176.600 -0.074 0.000 0.988 8 E CA 1.172 57.547 56.400 -0.041 0.000 0.804 8 E CB -0.265 29.425 29.700 -0.016 0.000 0.745 8 E HN 0.710 nan 8.360 nan 0.000 0.458 9 I N 1.008 121.500 120.570 -0.130 0.000 2.179 9 I HA -0.255 3.915 4.170 0.001 0.000 0.242 9 I C 2.481 178.475 176.117 -0.204 0.000 1.088 9 I CA 0.950 62.094 61.300 -0.260 0.000 1.357 9 I CB -0.288 37.454 38.000 -0.431 0.000 1.051 9 I HN 0.082 nan 8.210 nan 0.000 0.409 10 A N 0.549 123.281 122.820 -0.147 0.000 2.076 10 A HA -0.120 4.201 4.320 0.001 0.000 0.220 10 A C 2.332 179.866 177.584 -0.084 0.000 1.160 10 A CA 1.843 53.815 52.037 -0.109 0.000 0.653 10 A CB -0.625 18.326 19.000 -0.081 0.000 0.801 10 A HN 0.466 nan 8.150 nan 0.000 0.455 11 A N -0.994 121.781 122.820 -0.074 0.000 2.238 11 A HA 0.470 4.790 4.320 0.001 0.000 0.210 11 A C 0.857 178.412 177.584 -0.049 0.000 1.179 11 A CA -0.266 51.739 52.037 -0.053 0.000 0.827 11 A CB -0.234 18.742 19.000 -0.040 0.000 0.856 11 A HN 0.418 nan 8.150 nan 0.000 0.488 12 L N 0.788 121.974 121.223 -0.061 0.000 2.452 12 L HA 0.236 4.576 4.340 0.001 0.000 0.267 12 L C -2.203 174.640 176.870 -0.045 0.000 1.188 12 L CA -1.906 52.909 54.840 -0.042 0.000 0.821 12 L CB 0.071 42.112 42.059 -0.031 0.000 1.102 12 L HN 0.034 nan 8.230 nan 0.000 0.470 13 P HA 0.121 nan 4.420 nan 0.000 0.265 13 P C -0.964 176.307 177.300 -0.048 0.000 1.193 13 P CA -0.154 62.922 63.100 -0.039 0.000 0.765 13 P CB 0.509 32.190 31.700 -0.032 0.000 0.823 14 R N 2.069 122.533 120.500 -0.060 0.000 2.346 14 R HA 0.404 4.744 4.340 0.001 0.000 0.311 14 R C -0.103 176.146 176.300 -0.085 0.000 0.983 14 R CA -0.315 55.740 56.100 -0.076 0.000 0.880 14 R CB 0.813 31.066 30.300 -0.078 0.000 1.100 14 R HN 0.435 nan 8.270 nan 0.000 0.453 15 Q N 2.472 122.204 119.800 -0.113 0.000 2.330 15 Q HA 0.309 4.649 4.340 0.001 0.000 0.269 15 Q C -1.045 174.831 176.000 -0.207 0.000 1.022 15 Q CA -0.766 54.956 55.803 -0.135 0.000 0.796 15 Q CB 1.350 30.015 28.738 -0.121 0.000 1.271 15 Q HN 0.395 nan 8.270 nan 0.000 0.450 16 K N 2.641 122.930 120.400 -0.185 0.000 2.262 16 K HA 0.350 4.670 4.320 0.001 0.000 0.282 16 K C -0.894 175.546 176.600 -0.266 0.000 1.066 16 K CA -0.393 55.762 56.287 -0.219 0.000 0.901 16 K CB 1.411 33.829 32.500 -0.137 0.000 1.089 16 K HN 0.299 nan 8.250 nan 0.000 0.476 17 V N 2.907 122.555 119.914 -0.443 0.000 2.472 17 V HA 0.172 4.292 4.120 0.001 0.000 0.290 17 V C -0.157 175.768 176.094 -0.283 0.000 1.037 17 V CA -0.801 61.220 62.300 -0.464 0.000 0.908 17 V CB 1.599 32.916 31.823 -0.842 0.000 0.985 17 V HN 0.626 nan 8.190 nan 0.000 0.454 18 E N 3.501 123.615 120.200 -0.143 0.000 2.146 18 E HA 0.495 4.846 4.350 0.001 0.000 0.282 18 E C -0.681 175.966 176.600 0.079 0.000 0.989 18 E CA -0.132 56.260 56.400 -0.014 0.000 0.799 18 E CB 1.121 30.825 29.700 0.007 0.000 1.088 18 E HN 0.496 nan 8.360 nan 0.000 0.397 19 L N 3.211 124.525 121.223 0.152 0.000 2.371 19 L HA 0.378 4.719 4.340 0.001 0.000 0.272 19 L C 0.085 177.082 176.870 0.212 0.000 1.124 19 L CA -0.760 54.226 54.840 0.244 0.000 0.816 19 L CB 0.658 42.868 42.059 0.252 0.000 1.129 19 L HN 0.324 nan 8.230 nan 0.000 0.448 20 V N -1.650 118.416 119.914 0.253 0.000 2.919 20 V HA 0.528 4.648 4.120 0.001 0.000 0.316 20 V C -0.591 175.649 176.094 0.244 0.000 1.077 20 V CA -1.044 61.388 62.300 0.220 0.000 0.977 20 V CB 1.935 33.890 31.823 0.220 0.000 1.039 20 V HN 0.523 nan 8.190 nan 0.000 0.441 21 D N 3.034 123.577 120.400 0.238 0.000 2.350 21 D HA 0.407 5.047 4.640 0.001 0.000 0.249 21 D C -2.526 173.941 176.300 0.278 0.000 1.119 21 D CA -1.239 52.902 54.000 0.234 0.000 0.886 21 D CB 1.143 42.063 40.800 0.200 0.000 1.195 21 D HN 0.507 nan 8.370 nan 0.000 0.437 22 P HA 0.030 nan 4.420 nan 0.000 0.266 22 P C -1.900 175.392 177.300 -0.012 0.000 1.193 22 P CA -0.783 62.378 63.100 0.102 0.000 0.770 22 P CB 0.166 31.874 31.700 0.012 0.000 0.836 23 P HA 0.084 nan 4.420 nan 0.000 0.257 23 P C -0.351 176.868 177.300 -0.134 0.000 1.281 23 P CA 0.175 63.141 63.100 -0.224 0.000 0.826 23 P CB 0.126 31.622 31.700 -0.340 0.000 1.237 24 F N 0.044 120.091 119.950 0.162 0.000 2.380 24 F HA 0.287 4.815 4.527 0.001 0.000 0.325 24 F C 1.056 176.920 175.800 0.106 0.000 1.136 24 F CA -0.605 57.458 58.000 0.105 0.000 1.171 24 F CB 0.620 39.675 39.000 0.091 0.000 1.230 24 F HN -0.353 nan 8.300 nan 0.000 0.554 25 V N 0.693 120.756 119.914 0.247 0.000 2.656 25 V HA 0.209 4.330 4.120 0.001 0.000 0.307 25 V C -0.068 176.129 176.094 0.171 0.000 1.051 25 V CA -1.108 61.273 62.300 0.135 0.000 0.893 25 V CB 1.531 33.377 31.823 0.038 0.000 0.999 25 V HN 0.813 nan 8.190 nan 0.000 0.426 26 H N 2.741 121.951 119.070 0.233 0.000 2.836 26 H HA 0.469 5.025 4.556 0.001 0.000 0.368 26 H C 0.254 175.764 175.328 0.302 0.000 1.164 26 H CA -0.024 56.162 56.048 0.231 0.000 1.425 26 H CB 0.909 30.806 29.762 0.226 0.000 1.414 26 H HN 0.803 nan 8.280 nan 0.000 0.614 27 A N 3.439 126.497 122.820 0.396 0.000 2.540 27 A HA 0.157 4.477 4.320 0.001 0.000 0.239 27 A C 0.117 177.950 177.584 0.416 0.000 1.061 27 A CA 0.409 52.604 52.037 0.262 0.000 0.758 27 A CB -0.330 18.751 19.000 0.136 0.000 0.991 27 A HN 1.034 nan 8.150 nan 0.000 0.502 28 H N -0.290 118.881 119.070 0.168 0.000 2.981 28 H HA 0.625 5.181 4.556 0.001 0.000 0.327 28 H C -1.243 174.155 175.328 0.117 0.000 1.342 28 H CA -0.255 55.901 56.048 0.180 0.000 1.123 28 H CB 0.803 30.672 29.762 0.178 0.000 1.851 28 H HN 0.557 nan 8.280 nan 0.000 0.531 29 S N -0.240 115.591 115.700 0.218 0.000 2.489 29 S HA 0.154 4.624 4.470 0.001 0.000 0.291 29 S C 0.857 175.616 174.600 0.265 0.000 1.151 29 S CA -0.462 57.803 58.200 0.108 0.000 1.082 29 S CB 1.460 64.697 63.200 0.061 0.000 1.019 29 S HN 0.653 nan 8.310 nan 0.000 0.492 30 Q N 2.026 121.875 119.800 0.080 0.000 2.049 30 Q HA 0.041 4.381 4.340 0.001 0.000 0.198 30 Q C 0.140 176.253 176.000 0.187 0.000 0.971 30 Q CA 0.960 56.813 55.803 0.084 0.000 0.833 30 Q CB 0.004 28.618 28.738 -0.207 0.000 0.896 30 Q HN 0.528 nan 8.270 nan 0.000 0.434 31 V N 1.474 121.423 119.914 0.058 0.000 2.509 31 V HA 0.318 4.439 4.120 0.001 0.000 0.284 31 V C -0.034 176.002 176.094 -0.097 0.000 1.047 31 V CA -0.707 61.601 62.300 0.012 0.000 0.952 31 V CB 1.131 32.933 31.823 -0.034 0.000 0.988 31 V HN 0.247 nan 8.190 nan 0.000 0.469 32 A N 4.258 126.921 122.820 -0.263 0.000 2.520 32 A HA 0.246 4.567 4.320 0.001 0.000 0.245 32 A C 0.372 177.798 177.584 -0.263 0.000 1.072 32 A CA -0.191 51.511 52.037 -0.559 0.000 0.761 32 A CB -0.148 18.555 19.000 -0.494 0.000 1.004 32 A HN 0.885 nan 8.150 nan 0.000 0.499 33 E N 2.085 122.146 120.200 -0.231 0.000 1.996 33 E HA 0.445 4.795 4.350 0.001 0.000 0.280 33 E C 0.836 177.376 176.600 -0.100 0.000 1.092 33 E CA 0.572 56.900 56.400 -0.119 0.000 0.862 33 E CB 0.363 30.017 29.700 -0.077 0.000 1.066 33 E HN 1.265 nan 8.360 nan 0.000 0.396 34 G N 2.554 111.307 108.800 -0.080 0.000 2.741 34 G HA2 -0.205 3.755 3.960 0.001 0.000 0.222 34 G HA3 -0.205 3.755 3.960 0.001 0.000 0.222 34 G C 0.414 175.280 174.900 -0.056 0.000 1.364 34 G CA -0.823 44.243 45.100 -0.057 0.000 0.866 34 G HN 0.694 nan 8.290 nan 0.000 0.555 35 G N -0.051 108.728 108.800 -0.034 0.000 2.570 35 G HA2 0.595 4.555 3.960 0.001 0.000 0.276 35 G HA3 0.595 4.555 3.960 0.001 0.000 0.276 35 G C -1.987 172.906 174.900 -0.012 0.000 1.346 35 G CA 0.011 45.098 45.100 -0.020 0.000 1.034 35 G HN 0.732 nan 8.290 nan 0.000 0.512 36 P HA 0.217 nan 4.420 nan 0.000 0.269 36 P C -0.469 176.864 177.300 0.056 0.000 1.209 36 P CA 0.300 63.421 63.100 0.035 0.000 0.776 36 P CB 0.627 32.367 31.700 0.067 0.000 0.876 37 K N 0.562 121.003 120.400 0.067 0.000 2.444 37 K HA 0.523 4.843 4.320 0.001 0.000 0.252 37 K C -1.200 175.457 176.600 0.095 0.000 0.993 37 K CA -1.122 55.195 56.287 0.051 0.000 0.847 37 K CB 2.026 34.531 32.500 0.008 0.000 1.340 37 K HN 0.011 nan 8.250 nan 0.000 0.446 38 V N 2.600 122.533 119.914 0.032 0.000 2.320 38 V HA 0.130 4.250 4.120 0.001 0.000 0.265 38 V C -0.326 175.730 176.094 -0.063 0.000 1.048 38 V CA -0.735 61.567 62.300 0.005 0.000 0.865 38 V CB 0.937 32.718 31.823 -0.070 0.000 1.043 38 V HN 0.412 nan 8.190 nan 0.000 0.474 39 V N 5.253 125.123 119.914 -0.074 0.000 2.406 39 V HA 0.319 4.440 4.120 0.001 0.000 0.272 39 V C 0.293 176.209 176.094 -0.296 0.000 1.043 39 V CA -0.537 61.648 62.300 -0.192 0.000 0.915 39 V CB 1.008 32.766 31.823 -0.108 0.000 0.988 39 V HN 0.855 nan 8.190 nan 0.000 0.466 40 E N 4.456 124.395 120.200 -0.434 0.000 2.156 40 E HA 0.624 4.975 4.350 0.001 0.000 0.279 40 E C -1.374 174.882 176.600 -0.572 0.000 0.965 40 E CA -0.276 55.920 56.400 -0.339 0.000 0.789 40 E CB 1.691 31.267 29.700 -0.207 0.000 1.098 40 E HN 0.551 nan 8.360 nan 0.000 0.397 41 F N 0.506 120.414 119.950 -0.071 0.000 2.577 41 F HA 0.463 4.990 4.527 0.001 0.000 0.318 41 F C 0.154 175.939 175.800 -0.024 0.000 1.065 41 F CA -0.705 57.263 58.000 -0.053 0.000 0.929 41 F CB 2.429 41.399 39.000 -0.049 0.000 1.237 41 F HN 0.162 nan 8.300 nan 0.000 0.468 42 T N 3.424 118.087 114.554 0.181 0.000 2.886 42 T HA 0.680 5.031 4.350 0.001 0.000 0.292 42 T C -0.705 174.073 174.700 0.131 0.000 1.012 42 T CA -0.709 61.465 62.100 0.123 0.000 0.982 42 T CB 1.421 70.333 68.868 0.073 0.000 1.018 42 T HN 0.411 nan 8.240 nan 0.000 0.451 43 M N 2.674 122.346 119.600 0.120 0.000 2.326 43 M HA 0.469 4.950 4.480 0.001 0.000 0.292 43 M C -1.155 175.225 176.300 0.133 0.000 1.081 43 M CA -0.971 54.409 55.300 0.134 0.000 0.919 43 M CB 2.532 35.218 32.600 0.143 0.000 1.634 43 M HN 0.259 nan 8.290 nan 0.000 0.451 44 V N 3.944 123.926 119.914 0.115 0.000 2.481 44 V HA 0.467 4.588 4.120 0.001 0.000 0.286 44 V C -0.001 176.136 176.094 0.071 0.000 1.042 44 V CA -0.625 61.726 62.300 0.085 0.000 0.928 44 V CB 1.756 33.616 31.823 0.062 0.000 0.986 44 V HN 0.693 nan 8.190 nan 0.000 0.462 45 I N 4.313 124.895 120.570 0.019 0.000 2.395 45 I HA 0.316 4.486 4.170 0.001 0.000 0.289 45 I C 0.216 176.274 176.117 -0.098 0.000 1.023 45 I CA 0.037 61.272 61.300 -0.108 0.000 1.350 45 I CB 0.652 38.481 38.000 -0.284 0.000 1.409 45 I HN 0.550 nan 8.210 nan 0.000 0.507 46 E N 6.500 126.632 120.200 -0.114 0.000 2.185 46 E HA 0.294 4.644 4.350 0.001 0.000 0.261 46 E C -1.064 175.476 176.600 -0.099 0.000 0.879 46 E CA -0.567 55.791 56.400 -0.071 0.000 0.756 46 E CB 1.757 31.441 29.700 -0.028 0.000 1.152 46 E HN 0.516 nan 8.360 nan 0.000 0.416 47 E N 3.328 123.490 120.200 -0.064 0.000 2.152 47 E HA 0.194 4.545 4.350 0.001 0.000 0.285 47 E C -0.123 176.465 176.600 -0.020 0.000 1.043 47 E CA -0.153 56.222 56.400 -0.042 0.000 0.839 47 E CB 0.806 30.514 29.700 0.013 0.000 1.069 47 E HN 0.315 nan 8.360 nan 0.000 0.399 48 K N 1.833 122.205 120.400 -0.047 0.000 2.536 48 K HA 0.417 4.738 4.320 0.001 0.000 0.269 48 K C -0.841 175.669 176.600 -0.150 0.000 0.965 48 K CA -1.107 55.140 56.287 -0.067 0.000 0.860 48 K CB 1.660 34.126 32.500 -0.057 0.000 1.423 48 K HN 0.047 nan 8.250 nan 0.000 0.438 49 K N 2.189 122.459 120.400 -0.217 0.000 2.412 49 K HA 0.216 4.536 4.320 0.001 0.000 0.281 49 K C 0.183 176.656 176.600 -0.212 0.000 1.027 49 K CA -0.168 55.924 56.287 -0.324 0.000 0.989 49 K CB 0.220 32.534 32.500 -0.311 0.000 0.935 49 K HN 0.580 nan 8.250 nan 0.000 0.475 50 I N -1.080 119.349 120.570 -0.235 0.000 2.646 50 I HA 0.445 4.616 4.170 0.001 0.000 0.299 50 I C -0.557 175.424 176.117 -0.227 0.000 1.036 50 I CA -1.318 59.866 61.300 -0.193 0.000 1.074 50 I CB 1.863 39.761 38.000 -0.169 0.000 1.258 50 I HN 0.072 nan 8.210 nan 0.000 0.430 51 V N 5.680 125.489 119.914 -0.176 0.000 2.394 51 V HA 0.281 4.402 4.120 0.001 0.000 0.282 51 V C 0.901 176.884 176.094 -0.186 0.000 1.031 51 V CA -0.362 61.831 62.300 -0.179 0.000 0.881 51 V CB 1.372 33.123 31.823 -0.119 0.000 0.982 51 V HN 0.849 nan 8.190 nan 0.000 0.451 52 I N 0.407 120.821 120.570 -0.261 0.000 4.057 52 I HA 0.443 4.614 4.170 0.001 0.000 0.334 52 I C 0.149 176.167 176.117 -0.165 0.000 1.308 52 I CA -0.011 61.139 61.300 -0.251 0.000 1.125 52 I CB 0.604 38.337 38.000 -0.445 0.000 1.034 52 I HN 0.665 nan 8.210 nan 0.000 0.401 53 D N -0.277 120.041 120.400 -0.137 0.000 2.643 53 D HA 0.108 4.749 4.640 0.001 0.000 0.283 53 D C 0.006 176.287 176.300 -0.032 0.000 1.242 53 D CA -0.246 53.727 54.000 -0.045 0.000 0.863 53 D CB 0.611 41.434 40.800 0.039 0.000 1.382 53 D HN 0.039 nan 8.370 nan 0.000 0.444 54 D N -0.559 119.837 120.400 -0.007 0.000 2.348 54 D HA 0.014 4.654 4.640 0.001 0.000 0.216 54 D C 1.420 177.724 176.300 0.007 0.000 0.970 54 D CA 0.851 54.848 54.000 -0.006 0.000 0.889 54 D CB -0.415 40.382 40.800 -0.005 0.000 0.912 54 D HN 0.443 nan 8.370 nan 0.000 0.524 55 A N -0.147 122.689 122.820 0.027 0.000 2.238 55 A HA 0.504 4.825 4.320 0.001 0.000 0.208 55 A C 1.912 179.513 177.584 0.029 0.000 1.177 55 A CA 0.470 52.534 52.037 0.046 0.000 0.804 55 A CB -0.841 18.223 19.000 0.107 0.000 0.823 55 A HN 0.605 nan 8.150 nan 0.000 0.482 56 G N -0.832 107.963 108.800 -0.009 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 0.296 175.165 174.900 -0.052 0.000 1.005 56 G CA 0.375 45.456 45.100 -0.031 0.000 0.713 56 G HN 0.607 nan 8.290 nan 0.000 0.515 57 T N 1.090 115.595 114.554 -0.081 0.000 2.888 57 T HA 0.417 4.767 4.350 0.001 0.000 0.301 57 T C 0.373 174.930 174.700 -0.238 0.000 1.001 57 T CA 0.452 62.455 62.100 -0.162 0.000 1.147 57 T CB 1.230 69.887 68.868 -0.352 0.000 0.931 57 T HN 0.462 nan 8.240 nan 0.000 0.541 58 E N 1.524 121.610 120.200 -0.190 0.000 2.191 58 E HA 0.582 4.932 4.350 0.001 0.000 0.274 58 E C -0.906 175.547 176.600 -0.245 0.000 0.948 58 E CA -0.828 55.446 56.400 -0.209 0.000 0.802 58 E CB 1.870 31.494 29.700 -0.127 0.000 1.137 58 E HN 0.250 nan 8.360 nan 0.000 0.397 59 V N 2.395 122.098 119.914 -0.350 0.000 2.680 59 V HA 0.135 4.256 4.120 0.001 0.000 0.309 59 V C -0.388 175.547 176.094 -0.264 0.000 1.052 59 V CA -0.831 61.266 62.300 -0.339 0.000 0.908 59 V CB 1.808 33.180 31.823 -0.751 0.000 1.001 59 V HN 0.716 nan 8.190 nan 0.000 0.431 60 H N 3.401 122.398 119.070 -0.121 0.000 3.109 60 H HA 0.363 4.920 4.556 0.001 0.000 0.266 60 H C 0.481 175.711 175.328 -0.162 0.000 1.334 60 H CA 0.085 56.070 56.048 -0.105 0.000 1.456 60 H CB 0.756 30.490 29.762 -0.047 0.000 1.587 60 H HN 0.780 nan 8.280 nan 0.000 0.500 61 A N 4.277 127.028 122.820 -0.115 0.000 2.425 61 A HA 0.304 4.625 4.320 0.001 0.000 0.249 61 A C 0.483 177.991 177.584 -0.126 0.000 1.084 61 A CA -0.187 51.791 52.037 -0.098 0.000 0.781 61 A CB 0.281 19.234 19.000 -0.079 0.000 1.019 61 A HN 0.721 nan 8.150 nan 0.000 0.490 62 M N 2.606 122.105 119.600 -0.167 0.000 2.027 62 M HA 0.454 4.935 4.480 0.001 0.000 0.329 62 M C -0.179 175.958 176.300 -0.272 0.000 0.971 62 M CA 0.071 55.220 55.300 -0.252 0.000 0.933 62 M CB 1.562 33.967 32.600 -0.324 0.000 1.392 62 M HN 0.727 nan 8.290 nan 0.000 0.394 63 A N 3.135 125.811 122.820 -0.239 0.000 2.291 63 A HA 0.754 5.074 4.320 0.001 0.000 0.311 63 A C -0.866 176.644 177.584 -0.123 0.000 1.224 63 A CA -0.537 51.418 52.037 -0.136 0.000 0.821 63 A CB 0.398 19.377 19.000 -0.035 0.000 1.172 63 A HN 0.649 nan 8.150 nan 0.000 0.494 64 F N 2.288 122.250 119.950 0.021 0.000 2.571 64 F HA 0.107 4.635 4.527 0.001 0.000 0.384 64 F C 1.458 177.301 175.800 0.072 0.000 1.058 64 F CA 1.335 59.368 58.000 0.056 0.000 1.200 64 F CB 0.039 39.139 39.000 0.167 0.000 1.077 64 F HN 0.855 nan 8.300 nan 0.000 0.558 65 N N 2.012 120.858 118.700 0.243 0.000 2.753 65 N HA -0.222 4.519 4.740 0.001 0.000 0.251 65 N C 0.992 176.576 175.510 0.123 0.000 1.097 65 N CA 1.343 54.495 53.050 0.171 0.000 0.786 65 N CB -1.098 37.505 38.487 0.193 0.000 1.137 65 N HN 1.141 nan 8.380 nan 0.000 0.566 66 G N -2.411 106.442 108.800 0.087 0.000 2.162 66 G HA2 -0.304 3.657 3.960 0.001 0.000 0.260 66 G HA3 -0.304 3.657 3.960 0.001 0.000 0.260 66 G C 0.153 175.088 174.900 0.059 0.000 0.976 66 G CA 1.497 46.629 45.100 0.052 0.000 0.655 66 G HN 1.399 nan 8.290 nan 0.000 0.533 67 T N -2.904 111.706 114.554 0.094 0.000 2.924 67 T HA 0.735 5.085 4.350 0.001 0.000 0.291 67 T C -0.664 174.091 174.700 0.092 0.000 1.045 67 T CA -0.512 61.642 62.100 0.089 0.000 1.015 67 T CB 3.043 71.976 68.868 0.109 0.000 1.103 67 T HN 0.842 nan 8.240 nan 0.000 0.496 68 V N 3.655 123.610 119.914 0.067 0.000 2.409 68 V HA 0.485 4.605 4.120 0.001 0.000 0.290 68 V C -2.131 173.966 176.094 0.006 0.000 1.017 68 V CA -1.836 60.499 62.300 0.059 0.000 0.841 68 V CB 1.451 33.331 31.823 0.094 0.000 1.003 68 V HN 0.852 nan 8.190 nan 0.000 0.426 69 P HA 0.226 nan 4.420 nan 0.000 0.275 69 P C 0.369 177.749 177.300 0.134 0.000 1.266 69 P CA 0.027 63.139 63.100 0.020 0.000 0.793 69 P CB 0.954 32.626 31.700 -0.047 0.000 1.074 70 G N 0.520 109.444 108.800 0.207 0.000 2.664 70 G HA2 0.294 4.255 3.960 0.001 0.000 0.242 70 G HA3 0.294 4.255 3.960 0.001 0.000 0.242 70 G C -2.290 172.808 174.900 0.330 0.000 1.225 70 G CA -0.889 44.405 45.100 0.323 0.000 0.849 70 G HN 0.417 nan 8.290 nan 0.000 0.581 71 P HA 0.127 nan 4.420 nan 0.000 0.272 71 P C -0.356 177.066 177.300 0.203 0.000 1.230 71 P CA -0.606 62.663 63.100 0.281 0.000 0.788 71 P CB 1.052 32.895 31.700 0.238 0.000 0.949 72 L N 2.496 123.765 121.223 0.075 0.000 2.360 72 L HA 0.237 4.578 4.340 0.001 0.000 0.276 72 L C 0.288 177.123 176.870 -0.057 0.000 1.121 72 L CA 0.324 55.070 54.840 -0.156 0.000 0.845 72 L CB -0.275 41.587 42.059 -0.329 0.000 1.143 72 L HN 0.292 nan 8.230 nan 0.000 0.452 73 M N 5.117 124.642 119.600 -0.124 0.000 2.238 73 M HA 0.434 4.914 4.480 0.001 0.000 0.350 73 M C -1.018 175.233 176.300 -0.082 0.000 1.138 73 M CA -0.638 54.510 55.300 -0.253 0.000 1.040 73 M CB 1.649 33.761 32.600 -0.812 0.000 1.639 73 M HN 0.257 nan 8.290 nan 0.000 0.451 74 V N 4.808 124.839 119.914 0.195 0.000 2.409 74 V HA 0.657 4.778 4.120 0.001 0.000 0.291 74 V C -0.149 176.077 176.094 0.220 0.000 1.020 74 V CA -0.704 61.601 62.300 0.007 0.000 0.848 74 V CB 1.467 33.042 31.823 -0.414 0.000 0.990 74 V HN 0.758 nan 8.190 nan 0.000 0.430 75 V N 1.987 121.941 119.914 0.067 0.000 3.119 75 V HA 0.755 4.875 4.120 0.001 0.000 0.311 75 V C -0.926 175.122 176.094 -0.077 0.000 1.259 75 V CA -0.854 61.506 62.300 0.099 0.000 1.067 75 V CB 2.260 34.132 31.823 0.082 0.000 1.123 75 V HN 0.803 nan 8.190 nan 0.000 0.463 76 H N -0.495 118.602 119.070 0.044 0.000 2.616 76 H HA 0.571 5.128 4.556 0.001 0.000 0.353 76 H C -0.247 175.085 175.328 0.007 0.000 1.170 76 H CA -0.304 55.766 56.048 0.037 0.000 1.212 76 H CB 1.316 31.097 29.762 0.030 0.000 1.653 76 H HN 0.898 nan 8.280 nan 0.000 0.537 77 Q N 1.132 121.014 119.800 0.135 0.000 2.304 77 Q HA -0.089 4.252 4.340 0.001 0.000 0.301 77 Q C -0.317 175.688 176.000 0.009 0.000 1.063 77 Q CA 0.636 56.477 55.803 0.064 0.000 0.947 77 Q CB 0.172 28.961 28.738 0.084 0.000 1.201 77 Q HN 0.713 nan 8.270 nan 0.000 0.389 78 D N 1.412 121.765 120.400 -0.080 0.000 3.028 78 D HA -0.180 4.461 4.640 0.001 0.000 0.207 78 D C -0.756 175.395 176.300 -0.248 0.000 1.100 78 D CA 1.178 55.073 54.000 -0.175 0.000 0.995 78 D CB -0.605 40.139 40.800 -0.092 0.000 1.108 78 D HN 0.603 nan 8.370 nan 0.000 0.421 79 D N -0.770 119.531 120.400 -0.164 0.000 2.384 79 D HA 0.209 4.849 4.640 0.001 0.000 0.244 79 D C 0.418 176.492 176.300 -0.376 0.000 1.251 79 D CA 0.309 54.224 54.000 -0.142 0.000 0.961 79 D CB 0.237 41.026 40.800 -0.018 0.000 1.116 79 D HN 0.062 nan 8.370 nan 0.000 0.484 80 Y N -0.036 120.177 120.300 -0.145 0.000 2.352 80 Y HA 0.388 4.939 4.550 0.001 0.000 0.339 80 Y C 0.168 175.877 175.900 -0.319 0.000 0.992 80 Y CA -0.782 57.169 58.100 -0.249 0.000 1.100 80 Y CB 1.360 39.712 38.460 -0.180 0.000 1.192 80 Y HN 0.099 nan 8.280 nan 0.000 0.458 81 L N 3.719 124.648 121.223 -0.490 0.000 2.272 81 L HA 0.451 4.791 4.340 0.001 0.000 0.289 81 L C -0.539 176.097 176.870 -0.390 0.000 1.032 81 L CA -0.336 54.215 54.840 -0.482 0.000 0.810 81 L CB 0.887 42.380 42.059 -0.944 0.000 1.205 81 L HN 0.712 nan 8.230 nan 0.000 0.422 82 E N 5.125 125.250 120.200 -0.125 0.000 2.141 82 E HA 0.309 4.659 4.350 0.001 0.000 0.259 82 E C -1.600 175.019 176.600 0.032 0.000 0.883 82 E CA -0.787 55.575 56.400 -0.063 0.000 0.744 82 E CB 1.463 31.127 29.700 -0.059 0.000 1.150 82 E HN 0.502 nan 8.360 nan 0.000 0.420 83 L N 4.186 125.442 121.223 0.055 0.000 2.282 83 L HA 0.440 4.780 4.340 0.001 0.000 0.288 83 L C -0.736 176.197 176.870 0.105 0.000 1.033 83 L CA -0.052 54.865 54.840 0.129 0.000 0.807 83 L CB 1.790 43.960 42.059 0.185 0.000 1.209 83 L HN 0.386 nan 8.230 nan 0.000 0.423 84 T N 6.497 121.108 114.554 0.096 0.000 2.728 84 T HA 0.430 4.781 4.350 0.001 0.000 0.296 84 T C -0.547 174.211 174.700 0.097 0.000 0.940 84 T CA -0.040 62.109 62.100 0.081 0.000 1.013 84 T CB 0.412 69.314 68.868 0.058 0.000 0.912 84 T HN 0.429 nan 8.240 nan 0.000 0.484 85 L N 5.820 127.106 121.223 0.104 0.000 2.305 85 L HA 0.639 4.980 4.340 0.001 0.000 0.284 85 L C -1.027 175.909 176.870 0.109 0.000 1.013 85 L CA -0.510 54.403 54.840 0.122 0.000 0.819 85 L CB 0.727 42.874 42.059 0.147 0.000 1.227 85 L HN 0.592 nan 8.230 nan 0.000 0.417 86 I N 4.573 125.206 120.570 0.105 0.000 2.406 86 I HA 0.379 4.549 4.170 0.001 0.000 0.290 86 I C -0.488 175.678 176.117 0.082 0.000 0.999 86 I CA -0.592 60.759 61.300 0.084 0.000 1.124 86 I CB 1.706 39.748 38.000 0.069 0.000 1.289 86 I HN 0.536 nan 8.210 nan 0.000 0.441 87 N N 8.352 127.103 118.700 0.085 0.000 2.621 87 N HA 0.426 5.166 4.740 0.001 0.000 0.237 87 N C -2.722 172.835 175.510 0.078 0.000 0.997 87 N CA -2.142 50.964 53.050 0.094 0.000 0.918 87 N CB 1.160 39.736 38.487 0.147 0.000 1.122 87 N HN 0.145 nan 8.380 nan 0.000 0.510 88 P HA 0.086 nan 4.420 nan 0.000 0.272 88 P C 0.457 177.789 177.300 0.053 0.000 1.240 88 P CA -0.058 63.072 63.100 0.050 0.000 0.791 88 P CB 0.577 32.300 31.700 0.039 0.000 0.978 89 E N -0.443 119.783 120.200 0.043 0.000 2.338 89 E HA -0.154 4.197 4.350 0.001 0.000 0.197 89 E C 0.882 177.505 176.600 0.040 0.000 1.007 89 E CA 1.405 57.829 56.400 0.040 0.000 0.849 89 E CB -1.014 28.706 29.700 0.032 0.000 0.774 89 E HN 0.454 nan 8.360 nan 0.000 0.506 90 T N -1.352 113.225 114.554 0.038 0.000 3.035 90 T HA -0.027 4.324 4.350 0.001 0.000 0.268 90 T C 0.785 175.512 174.700 0.045 0.000 1.109 90 T CA 0.149 62.271 62.100 0.037 0.000 1.119 90 T CB -0.249 68.637 68.868 0.031 0.000 0.900 90 T HN -0.019 nan 8.240 nan 0.000 0.503 91 N N 2.005 120.739 118.700 0.057 0.000 2.445 91 N HA 0.304 5.044 4.740 0.001 0.000 0.264 91 N C 1.256 176.810 175.510 0.074 0.000 1.227 91 N CA 0.372 53.469 53.050 0.078 0.000 0.963 91 N CB 1.401 39.960 38.487 0.120 0.000 1.188 91 N HN 0.465 nan 8.380 nan 0.000 0.491 92 T N -2.978 111.622 114.554 0.076 0.000 2.975 92 T HA 0.369 4.720 4.350 0.001 0.000 0.257 92 T C 0.566 175.284 174.700 0.029 0.000 1.003 92 T CA 0.019 62.149 62.100 0.050 0.000 0.932 92 T CB 0.033 68.930 68.868 0.048 0.000 1.087 92 T HN 0.195 nan 8.240 nan 0.000 0.512 93 L N 1.358 122.589 121.223 0.012 0.000 2.319 93 L HA 0.590 4.930 4.340 0.001 0.000 0.267 93 L C -0.219 176.498 176.870 -0.255 0.000 1.011 93 L CA -1.158 53.613 54.840 -0.115 0.000 0.818 93 L CB 2.096 44.046 42.059 -0.182 0.000 1.316 93 L HN -0.062 nan 8.230 nan 0.000 0.432 94 T N 0.294 114.705 114.554 -0.239 0.000 2.897 94 T HA 0.389 4.740 4.350 0.001 0.000 0.294 94 T C -0.520 173.930 174.700 -0.418 0.000 1.004 94 T CA -0.241 61.733 62.100 -0.210 0.000 1.106 94 T CB 0.289 69.102 68.868 -0.092 0.000 0.949 94 T HN 0.358 nan 8.240 nan 0.000 0.520 95 H N 1.663 120.752 119.070 0.032 0.000 2.977 95 H HA 0.553 5.109 4.556 0.001 0.000 0.350 95 H C -0.146 175.196 175.328 0.022 0.000 1.238 95 H CA -0.796 55.259 56.048 0.012 0.000 1.124 95 H CB 2.283 32.066 29.762 0.035 0.000 1.866 95 H HN 0.731 nan 8.280 nan 0.000 0.550 96 N N 0.355 119.167 118.700 0.188 0.000 3.449 96 N HA 0.372 5.112 4.740 0.001 0.000 0.312 96 N C -1.487 174.147 175.510 0.207 0.000 1.582 96 N CA -0.669 52.474 53.050 0.156 0.000 0.850 96 N CB 1.898 40.432 38.487 0.079 0.000 1.822 96 N HN 0.617 nan 8.380 nan 0.000 0.577 97 I N -0.461 120.174 120.570 0.108 0.000 2.644 97 I HA 0.317 4.488 4.170 0.001 0.000 0.291 97 I C -1.888 174.152 176.117 -0.128 0.000 1.180 97 I CA -0.472 60.818 61.300 -0.017 0.000 1.040 97 I CB 1.860 39.737 38.000 -0.204 0.000 1.255 97 I HN 0.601 nan 8.210 nan 0.000 0.422 98 D N 7.427 127.668 120.400 -0.265 0.000 2.414 98 D HA 0.324 4.965 4.640 0.001 0.000 0.232 98 D C -1.468 174.633 176.300 -0.332 0.000 1.070 98 D CA -0.042 53.808 54.000 -0.250 0.000 0.839 98 D CB 0.767 41.363 40.800 -0.340 0.000 1.079 98 D HN 0.189 nan 8.370 nan 0.000 0.521 99 F N 2.744 122.569 119.950 -0.208 0.000 2.411 99 F HA 0.246 4.773 4.527 0.001 0.000 0.355 99 F C 1.890 177.599 175.800 -0.151 0.000 1.117 99 F CA -0.454 57.406 58.000 -0.233 0.000 1.139 99 F CB 1.138 39.810 39.000 -0.547 0.000 1.120 99 F HN 0.514 nan 8.300 nan 0.000 0.493 100 H N 1.973 121.064 119.070 0.035 0.000 2.521 100 H HA -0.072 4.485 4.556 0.001 0.000 0.286 100 H C 1.857 177.111 175.328 -0.124 0.000 1.034 100 H CA 0.506 56.590 56.048 0.060 0.000 1.278 100 H CB 0.452 30.362 29.762 0.246 0.000 1.386 100 H HN 0.764 nan 8.280 nan 0.000 0.567 101 A N 1.047 123.672 122.820 -0.326 0.000 2.119 101 A HA 0.252 4.572 4.320 0.001 0.000 0.216 101 A C 1.411 178.590 177.584 -0.675 0.000 1.152 101 A CA 0.553 51.970 52.037 -1.032 0.000 0.708 101 A CB -0.011 18.560 19.000 -0.715 0.000 0.805 101 A HN 0.314 nan 8.150 nan 0.000 0.460 102 A N -0.885 121.504 122.820 -0.718 0.000 2.269 102 A HA 0.621 4.942 4.320 0.001 0.000 0.319 102 A C -0.086 177.304 177.584 -0.322 0.000 1.110 102 A CA -0.189 51.377 52.037 -0.785 0.000 0.847 102 A CB 0.506 18.697 19.000 -1.349 0.000 1.161 102 A HN 0.140 nan 8.150 nan 0.000 0.497 103 T N 0.699 115.138 114.554 -0.190 0.000 2.833 103 T HA 0.671 5.021 4.350 0.001 0.000 0.297 103 T C -0.006 174.664 174.700 -0.049 0.000 1.015 103 T CA 0.507 62.556 62.100 -0.086 0.000 0.963 103 T CB 0.791 69.635 68.868 -0.041 0.000 0.955 103 T HN 2.133 nan 8.240 nan 0.000 0.449 104 G N 1.892 110.667 108.800 -0.041 0.000 2.484 104 G HA2 0.442 4.403 3.960 0.001 0.000 0.685 104 G HA3 0.442 4.403 3.960 0.001 0.000 0.685 104 G C 0.103 174.995 174.900 -0.014 0.000 1.294 104 G CA -0.284 44.806 45.100 -0.016 0.000 0.879 104 G HN 1.675 nan 8.290 nan 0.000 0.646 105 A N -0.206 122.614 122.820 0.001 0.000 2.640 105 A HA 0.104 4.424 4.320 0.001 0.000 0.300 105 A C 1.418 179.005 177.584 0.005 0.000 1.499 105 A CA 1.618 53.660 52.037 0.008 0.000 0.759 105 A CB -1.926 17.085 19.000 0.018 0.000 1.048 105 A HN 2.551 nan 8.150 nan 0.000 0.450 106 L N -3.659 117.564 121.223 0.000 0.000 3.660 106 L HA -0.259 4.082 4.340 0.001 0.000 0.440 106 L C 1.602 178.466 176.870 -0.009 0.000 1.262 106 L CA 0.783 55.624 54.840 0.002 0.000 0.837 106 L CB -2.072 39.996 42.059 0.015 0.000 1.689 106 L HN 2.354 nan 8.230 nan 0.000 0.890 107 G N -1.649 107.133 108.800 -0.031 0.000 2.168 107 G HA2 0.013 3.974 3.960 0.001 0.000 0.263 107 G HA3 0.013 3.974 3.960 0.001 0.000 0.263 107 G C 1.163 176.043 174.900 -0.034 0.000 0.977 107 G CA 0.751 45.816 45.100 -0.059 0.000 0.659 107 G HN 1.891 nan 8.290 nan 0.000 0.533 108 G N -1.837 106.963 108.800 0.001 0.000 2.253 108 G HA2 0.127 4.088 3.960 0.001 0.000 0.209 108 G HA3 0.127 4.088 3.960 0.001 0.000 0.209 108 G C 2.012 176.944 174.900 0.054 0.000 0.997 108 G CA 1.037 46.173 45.100 0.060 0.000 0.640 108 G HN 1.832 nan 8.290 nan 0.000 0.496 109 G N 0.974 109.787 108.800 0.021 0.000 2.469 109 G HA2 0.128 4.088 3.960 0.001 0.000 0.219 109 G HA3 0.128 4.088 3.960 0.001 0.000 0.219 109 G C 1.811 176.730 174.900 0.030 0.000 1.150 109 G CA 2.020 47.132 45.100 0.020 0.000 0.763 109 G HN 1.537 nan 8.290 nan 0.000 0.561 110 G N 0.187 109.003 108.800 0.027 0.000 2.471 110 G HA2 0.016 3.977 3.960 0.001 0.000 0.219 110 G HA3 0.016 3.977 3.960 0.001 0.000 0.219 110 G C 1.499 176.419 174.900 0.033 0.000 1.125 110 G CA 0.503 45.619 45.100 0.027 0.000 0.775 110 G HN 0.459 nan 8.290 nan 0.000 0.548 111 L N 0.559 121.808 121.223 0.043 0.000 2.693 111 L HA 0.201 4.541 4.340 0.001 0.000 0.235 111 L C 1.700 178.606 176.870 0.060 0.000 1.127 111 L CA 0.805 55.674 54.840 0.049 0.000 0.914 111 L CB 0.615 42.707 42.059 0.054 0.000 1.193 111 L HN 0.248 nan 8.230 nan 0.000 0.502 112 T N -5.122 109.471 114.554 0.066 0.000 3.231 112 T HA 0.138 4.489 4.350 0.001 0.000 0.292 112 T C 0.290 175.038 174.700 0.080 0.000 1.001 112 T CA -0.372 61.778 62.100 0.083 0.000 0.920 112 T CB 0.187 69.120 68.868 0.107 0.000 1.140 112 T HN -0.111 nan 8.240 nan 0.000 0.525 113 E N 2.847 123.083 120.200 0.059 0.000 2.159 113 E HA 0.338 4.689 4.350 0.001 0.000 0.272 113 E C -0.123 176.509 176.600 0.054 0.000 1.138 113 E CA -0.377 56.052 56.400 0.048 0.000 0.915 113 E CB -0.191 29.525 29.700 0.026 0.000 1.028 113 E HN 0.737 nan 8.360 nan 0.000 0.423 114 I N 1.284 121.898 120.570 0.073 0.000 2.436 114 I HA 0.483 4.654 4.170 0.001 0.000 0.289 114 I C -0.299 175.860 176.117 0.071 0.000 1.010 114 I CA -1.088 60.258 61.300 0.075 0.000 1.098 114 I CB 1.791 39.848 38.000 0.095 0.000 1.266 114 I HN 0.192 nan 8.210 nan 0.000 0.434 115 N N 5.901 124.630 118.700 0.049 0.000 2.381 115 N HA 0.339 5.080 4.740 0.001 0.000 0.254 115 N C -2.589 172.958 175.510 0.062 0.000 1.264 115 N CA -1.152 51.922 53.050 0.040 0.000 0.942 115 N CB 0.224 38.726 38.487 0.025 0.000 1.190 115 N HN 0.451 nan 8.380 nan 0.000 0.495 116 P HA 0.061 nan 4.420 nan 0.000 0.268 116 P C 0.645 177.977 177.300 0.052 0.000 1.204 116 P CA 0.632 63.773 63.100 0.069 0.000 0.768 116 P CB 0.557 32.293 31.700 0.060 0.000 0.842 117 G N 1.461 110.292 108.800 0.052 0.000 2.195 117 G HA2 -0.198 3.763 3.960 0.001 0.000 0.246 117 G HA3 -0.198 3.763 3.960 0.001 0.000 0.246 117 G C -0.033 174.892 174.900 0.043 0.000 0.984 117 G CA -0.249 44.876 45.100 0.042 0.000 0.633 117 G HN 0.555 nan 8.290 nan 0.000 0.525 118 E N 0.176 120.407 120.200 0.052 0.000 2.222 118 E HA 0.645 4.995 4.350 0.001 0.000 0.267 118 E C 0.041 176.678 176.600 0.060 0.000 0.963 118 E CA -0.643 55.788 56.400 0.051 0.000 0.837 118 E CB 1.473 31.203 29.700 0.051 0.000 1.183 118 E HN 0.533 nan 8.360 nan 0.000 0.403 119 K N -0.501 119.933 120.400 0.056 0.000 2.509 119 K HA 0.680 5.001 4.320 0.001 0.000 0.266 119 K C -1.092 175.545 176.600 0.060 0.000 0.987 119 K CA -0.801 55.523 56.287 0.062 0.000 0.868 119 K CB 2.387 34.920 32.500 0.055 0.000 1.421 119 K HN 0.389 nan 8.250 nan 0.000 0.444 120 T N 0.690 115.285 114.554 0.069 0.000 2.868 120 T HA 0.568 4.918 4.350 0.001 0.000 0.306 120 T C -1.664 173.077 174.700 0.069 0.000 1.224 120 T CA -0.836 61.303 62.100 0.066 0.000 1.012 120 T CB 0.956 69.869 68.868 0.075 0.000 1.221 120 T HN 0.578 nan 8.240 nan 0.000 0.499 121 I N 3.876 124.481 120.570 0.059 0.000 2.439 121 I HA 0.483 4.654 4.170 0.001 0.000 0.285 121 I C -1.091 175.063 176.117 0.062 0.000 1.021 121 I CA -0.916 60.417 61.300 0.056 0.000 1.091 121 I CB 1.760 39.779 38.000 0.032 0.000 1.242 121 I HN 0.386 nan 8.210 nan 0.000 0.439 122 L N 7.280 128.555 121.223 0.086 0.000 2.317 122 L HA 0.601 4.942 4.340 0.001 0.000 0.281 122 L C -0.485 176.429 176.870 0.072 0.000 1.024 122 L CA -0.153 54.750 54.840 0.104 0.000 0.810 122 L CB 1.474 43.638 42.059 0.175 0.000 1.240 122 L HN 0.577 nan 8.230 nan 0.000 0.427 123 R N 4.437 124.978 120.500 0.069 0.000 2.561 123 R HA 0.642 4.982 4.340 0.001 0.000 0.297 123 R C -1.749 174.629 176.300 0.129 0.000 0.969 123 R CA -0.575 55.540 56.100 0.025 0.000 0.879 123 R CB 1.240 31.535 30.300 -0.007 0.000 1.178 123 R HN 0.658 nan 8.270 nan 0.000 0.445 124 F N 0.625 120.549 119.950 -0.042 0.000 2.599 124 F HA 0.519 5.046 4.527 0.000 0.000 0.311 124 F C -1.126 174.650 175.800 -0.040 0.000 1.076 124 F CA -1.261 56.714 58.000 -0.042 0.000 0.937 124 F CB 1.291 40.201 39.000 -0.151 0.000 1.282 124 F HN 0.250 nan 8.300 nan 0.000 0.460 125 K N 2.165 122.607 120.400 0.071 0.000 2.276 125 K HA 0.638 4.959 4.320 0.001 0.000 0.285 125 K C -0.364 176.176 176.600 -0.101 0.000 1.062 125 K CA -0.488 55.622 56.287 -0.295 0.000 0.918 125 K CB 1.086 33.415 32.500 -0.284 0.000 1.055 125 K HN 0.922 nan 8.250 nan 0.000 0.477 126 A N 4.052 126.720 122.820 -0.253 0.000 2.990 126 A HA 0.065 4.386 4.320 0.001 0.000 0.282 126 A C 1.033 178.570 177.584 -0.078 0.000 1.688 126 A CA -0.304 51.680 52.037 -0.090 0.000 1.391 126 A CB -0.648 18.265 19.000 -0.144 0.000 1.112 126 A HN 0.917 nan 8.150 nan 0.000 0.588 127 T N -1.394 113.130 114.554 -0.051 0.000 3.067 127 T HA 0.108 4.458 4.350 0.001 0.000 0.261 127 T C 0.639 175.351 174.700 0.019 0.000 1.110 127 T CA 0.799 62.879 62.100 -0.033 0.000 1.113 127 T CB -0.122 68.731 68.868 -0.024 0.000 0.917 127 T HN 0.495 nan 8.240 nan 0.000 0.499 128 K N 2.609 123.033 120.400 0.040 0.000 2.323 128 K HA 0.448 4.769 4.320 0.001 0.000 0.259 128 K C -3.038 173.723 176.600 0.269 0.000 0.947 128 K CA -2.477 53.903 56.287 0.155 0.000 0.819 128 K CB 2.155 34.792 32.500 0.229 0.000 1.109 128 K HN 0.079 nan 8.250 nan 0.000 0.429 129 P HA 0.301 nan 4.420 nan 0.000 0.285 129 P C -0.313 177.073 177.300 0.142 0.000 1.259 129 P CA -0.073 63.200 63.100 0.288 0.000 0.794 129 P CB 1.543 33.417 31.700 0.290 0.000 0.940 130 G N 1.119 109.919 108.800 -0.001 0.000 2.337 130 G HA2 0.344 4.304 3.960 0.001 0.000 0.298 130 G HA3 0.344 4.304 3.960 0.001 0.000 0.298 130 G C -1.151 173.405 174.900 -0.573 0.000 1.335 130 G CA -0.453 44.080 45.100 -0.946 0.000 0.875 130 G HN 0.472 nan 8.290 nan 0.000 0.579 131 V N -1.925 117.524 119.914 -0.775 0.000 2.509 131 V HA 0.905 5.026 4.120 0.001 0.000 0.284 131 V C -0.586 175.260 176.094 -0.413 0.000 1.047 131 V CA -0.836 61.265 62.300 -0.330 0.000 0.952 131 V CB 0.721 32.420 31.823 -0.207 0.000 0.988 131 V HN 0.715 nan 8.190 nan 0.000 0.469 132 F N 1.879 121.795 119.950 -0.056 0.000 2.569 132 F HA 0.600 5.128 4.527 0.001 0.000 0.312 132 F C 0.089 175.880 175.800 -0.016 0.000 1.109 132 F CA -1.004 57.008 58.000 0.019 0.000 0.919 132 F CB 2.214 41.267 39.000 0.087 0.000 1.211 132 F HN 0.417 nan 8.300 nan 0.000 0.446 133 V N 3.098 123.077 119.914 0.108 0.000 2.843 133 V HA 0.044 4.164 4.120 0.001 0.000 0.305 133 V C -0.669 175.283 176.094 -0.237 0.000 1.065 133 V CA 0.036 62.244 62.300 -0.154 0.000 1.116 133 V CB 0.491 32.166 31.823 -0.247 0.000 0.968 133 V HN 0.637 nan 8.190 nan 0.000 0.487 134 Y N 2.955 123.096 120.300 -0.265 0.000 2.499 134 Y HA 0.871 5.421 4.550 0.001 0.000 0.347 134 Y C -0.546 175.209 175.900 -0.240 0.000 0.987 134 Y CA -1.466 56.367 58.100 -0.445 0.000 1.044 134 Y CB 1.465 39.465 38.460 -0.766 0.000 1.245 134 Y HN 0.858 nan 8.280 nan 0.000 0.461 135 H N -0.123 118.930 119.070 -0.028 0.000 3.014 135 H HA 0.495 5.052 4.556 0.001 0.000 0.337 135 H C -1.493 173.991 175.328 0.261 0.000 1.320 135 H CA -1.491 54.657 56.048 0.167 0.000 1.128 135 H CB 0.751 30.544 29.762 0.052 0.000 1.862 135 H HN 1.125 nan 8.280 nan 0.000 0.536 136 C N 1.677 121.282 119.300 0.507 0.000 2.652 136 C HA 0.739 5.199 4.460 0.001 0.000 0.412 136 C C 0.692 175.875 174.990 0.321 0.000 1.294 136 C CA 0.761 59.980 59.018 0.336 0.000 2.127 136 C CB -1.018 26.871 27.740 0.249 0.000 2.691 136 C HN 0.975 nan 8.230 nan 0.000 0.615 137 A N 6.480 129.387 122.820 0.145 0.000 3.277 137 A HA 0.516 4.836 4.320 0.001 0.000 0.281 137 A C -2.920 174.669 177.584 0.008 0.000 1.179 137 A CA -0.675 51.441 52.037 0.132 0.000 0.879 137 A CB 0.258 19.378 19.000 0.200 0.000 1.374 137 A HN 0.706 nan 8.150 nan 0.000 0.590 138 P HA 0.391 nan 4.420 nan 0.000 0.276 138 P C -2.741 174.526 177.300 -0.054 0.000 1.230 138 P CA -1.281 61.734 63.100 -0.142 0.000 0.776 138 P CB 0.078 31.570 31.700 -0.347 0.000 0.888 139 P HA -0.038 nan 4.420 nan 0.000 0.260 139 P C 1.182 178.487 177.300 0.007 0.000 1.172 139 P CA 1.628 64.729 63.100 0.003 0.000 0.760 139 P CB -0.188 31.512 31.700 0.000 0.000 0.773 140 G N 3.133 111.951 108.800 0.031 0.000 2.234 140 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 140 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 140 G C 0.533 175.482 174.900 0.083 0.000 0.987 140 G CA 0.104 45.229 45.100 0.041 0.000 0.625 140 G HN 0.493 nan 8.290 nan 0.000 0.532 141 M N 0.777 120.439 119.600 0.103 0.000 2.747 141 M HA 0.324 4.805 4.480 0.001 0.000 0.402 141 M C 1.880 178.346 176.300 0.277 0.000 1.238 141 M CA -0.032 55.411 55.300 0.238 0.000 0.877 141 M CB 0.441 33.199 32.600 0.265 0.000 1.424 141 M HN 0.062 nan 8.290 nan 0.000 0.511 142 V N 2.211 122.235 119.914 0.182 0.000 2.237 142 V HA -0.137 3.983 4.120 0.001 0.000 0.245 142 V C -0.318 175.899 176.094 0.205 0.000 1.046 142 V CA 2.104 64.505 62.300 0.169 0.000 1.007 142 V CB -1.836 30.070 31.823 0.140 0.000 0.638 142 V HN 0.253 nan 8.190 nan 0.000 0.445 143 P HA -0.192 nan 4.420 nan 0.000 0.218 143 P C 1.430 178.875 177.300 0.242 0.000 1.149 143 P CA 1.584 64.768 63.100 0.140 0.000 0.817 143 P CB -0.182 31.561 31.700 0.072 0.000 0.785 144 W N 1.159 122.548 121.300 0.148 0.000 2.338 144 W HA -0.170 4.490 4.660 0.001 0.000 0.304 144 W C 2.484 179.125 176.519 0.203 0.000 1.212 144 W CA 1.628 59.084 57.345 0.186 0.000 1.264 144 W CB -1.284 28.370 29.460 0.324 0.000 1.142 144 W HN 0.113 nan 8.180 nan 0.000 0.512 145 H N -1.500 117.589 119.070 0.032 0.000 2.357 145 H HA -0.130 4.427 4.556 0.001 0.000 0.301 145 H C 2.190 177.490 175.328 -0.046 0.000 1.082 145 H CA 1.917 57.897 56.048 -0.114 0.000 1.342 145 H CB -0.434 29.333 29.762 0.008 0.000 1.389 145 H HN -0.011 nan 8.280 nan 0.000 0.511 146 V N 1.312 121.316 119.914 0.151 0.000 2.295 146 V HA -0.194 3.926 4.120 0.001 0.000 0.246 146 V C 2.671 178.790 176.094 0.042 0.000 1.049 146 V CA 1.728 64.069 62.300 0.068 0.000 1.024 146 V CB -0.460 31.343 31.823 -0.034 0.000 0.648 146 V HN 0.388 nan 8.190 nan 0.000 0.447 147 V N -2.821 117.143 119.914 0.084 0.000 3.573 147 V HA 0.125 4.245 4.120 0.001 0.000 0.270 147 V C 1.534 177.762 176.094 0.222 0.000 1.221 147 V CA 1.301 63.690 62.300 0.149 0.000 1.163 147 V CB -0.099 31.893 31.823 0.281 0.000 0.847 147 V HN 0.415 nan 8.190 nan 0.000 0.468 148 S N 0.901 116.651 115.700 0.084 0.000 2.597 148 S HA 0.510 4.981 4.470 0.001 0.000 0.224 148 S C 1.539 176.219 174.600 0.132 0.000 0.955 148 S CA 0.611 58.857 58.200 0.076 0.000 0.933 148 S CB 0.311 63.329 63.200 -0.303 0.000 0.788 148 S HN 1.303 nan 8.310 nan 0.000 0.488 149 G N 1.558 110.425 108.800 0.111 0.000 2.159 149 G HA2 -0.243 3.717 3.960 0.001 0.000 0.227 149 G HA3 -0.243 3.717 3.960 0.001 0.000 0.227 149 G C 0.210 175.122 174.900 0.021 0.000 0.986 149 G CA -0.058 45.087 45.100 0.074 0.000 0.651 149 G HN 0.475 nan 8.290 nan 0.000 0.523 150 M N 1.797 121.393 119.600 -0.006 0.000 3.586 150 M HA 0.412 4.893 4.480 0.001 0.000 0.225 150 M C 0.286 176.728 176.300 0.236 0.000 1.428 150 M CA 0.230 55.510 55.300 -0.033 0.000 1.613 150 M CB -0.660 31.847 32.600 -0.154 0.000 1.063 150 M HN 0.572 nan 8.290 nan 0.000 0.593 151 N N -0.297 118.554 118.700 0.253 0.000 2.710 151 N HA 0.856 5.597 4.740 0.001 0.000 0.257 151 N C -0.775 174.645 175.510 -0.149 0.000 1.327 151 N CA -0.906 52.215 53.050 0.119 0.000 0.861 151 N CB 1.328 39.833 38.487 0.030 0.000 1.532 151 N HN 0.158 nan 8.380 nan 0.000 0.499 152 G N -0.669 107.647 108.800 -0.806 0.000 2.793 152 G HA2 0.899 4.859 3.960 0.001 0.000 0.248 152 G HA3 0.899 4.859 3.960 0.001 0.000 0.248 152 G C -1.713 172.644 174.900 -0.905 0.000 1.198 152 G CA -0.286 44.335 45.100 -0.798 0.000 0.865 152 G HN 1.097 nan 8.290 nan 0.000 0.534 153 A N -0.971 121.407 122.820 -0.737 0.000 2.610 153 A HA 0.780 5.101 4.320 0.001 0.000 0.291 153 A C -1.115 176.435 177.584 -0.057 0.000 1.086 153 A CA -0.133 51.695 52.037 -0.349 0.000 0.677 153 A CB 1.146 19.928 19.000 -0.364 0.000 1.278 153 A HN 1.883 nan 8.150 nan 0.000 0.414 154 I N -1.530 119.097 120.570 0.094 0.000 3.002 154 I HA 0.868 5.038 4.170 0.001 0.000 0.310 154 I C -0.717 175.427 176.117 0.046 0.000 1.087 154 I CA -1.175 60.169 61.300 0.074 0.000 1.017 154 I CB 2.218 40.325 38.000 0.178 0.000 1.226 154 I HN 0.816 nan 8.210 nan 0.000 0.443 155 M N 4.945 124.539 119.600 -0.010 0.000 2.253 155 M HA 0.562 5.043 4.480 0.001 0.000 0.314 155 M C -1.906 174.429 176.300 0.059 0.000 1.019 155 M CA -0.677 54.640 55.300 0.029 0.000 0.932 155 M CB 1.825 34.394 32.600 -0.052 0.000 1.606 155 M HN 0.539 nan 8.290 nan 0.000 0.430 156 V N 6.775 126.791 119.914 0.171 0.000 2.294 156 V HA 0.345 4.465 4.120 0.001 0.000 0.272 156 V C -0.047 176.152 176.094 0.175 0.000 1.027 156 V CA -0.600 61.780 62.300 0.133 0.000 0.823 156 V CB 0.791 32.723 31.823 0.181 0.000 1.030 156 V HN 0.838 nan 8.190 nan 0.000 0.457 157 L N 6.920 128.113 121.223 -0.049 0.000 2.397 157 L HA 0.347 4.688 4.340 0.001 0.000 0.271 157 L C -2.087 174.795 176.870 0.020 0.000 1.148 157 L CA -1.620 53.154 54.840 -0.110 0.000 0.825 157 L CB 1.166 42.987 42.059 -0.396 0.000 1.117 157 L HN 0.362 nan 8.230 nan 0.000 0.456 158 P HA 0.046 nan 4.420 nan 0.000 0.265 158 P C 0.064 177.472 177.300 0.180 0.000 1.193 158 P CA -0.035 63.125 63.100 0.100 0.000 0.765 158 P CB 0.445 32.184 31.700 0.064 0.000 0.823 159 R N 2.209 122.820 120.500 0.185 0.000 2.154 159 R HA -0.174 4.166 4.340 0.001 0.000 0.248 159 R C 0.739 177.104 176.300 0.109 0.000 1.155 159 R CA 1.236 57.434 56.100 0.163 0.000 0.979 159 R CB -0.266 30.070 30.300 0.060 0.000 0.869 159 R HN 0.546 nan 8.270 nan 0.000 0.452 160 E N 0.280 120.550 120.200 0.116 0.000 2.394 160 E HA 0.158 4.508 4.350 0.001 0.000 0.191 160 E C 0.815 177.468 176.600 0.090 0.000 1.044 160 E CA 0.334 56.807 56.400 0.121 0.000 0.939 160 E CB 0.242 30.046 29.700 0.173 0.000 1.089 160 E HN 0.435 nan 8.360 nan 0.000 0.456 161 G N 0.845 109.668 108.800 0.038 0.000 2.698 161 G HA2 -0.293 3.667 3.960 0.001 0.000 0.233 161 G HA3 -0.293 3.667 3.960 0.001 0.000 0.233 161 G C -0.270 174.492 174.900 -0.231 0.000 1.352 161 G CA -0.490 44.546 45.100 -0.107 0.000 0.879 161 G HN 0.215 nan 8.290 nan 0.000 0.567 162 L N 0.588 121.601 121.223 -0.350 0.000 2.395 162 L HA 0.664 5.005 4.340 0.001 0.000 0.269 162 L C 0.622 177.212 176.870 -0.466 0.000 1.133 162 L CA -0.570 54.035 54.840 -0.390 0.000 0.812 162 L CB 1.198 43.041 42.059 -0.360 0.000 1.125 162 L HN 0.699 nan 8.230 nan 0.000 0.452 163 H N -1.206 117.814 119.070 -0.083 0.000 2.894 163 H HA 0.315 4.871 4.556 0.001 0.000 0.368 163 H C -0.827 174.479 175.328 -0.038 0.000 1.181 163 H CA -0.948 55.055 56.048 -0.075 0.000 1.146 163 H CB 1.294 31.029 29.762 -0.044 0.000 1.839 163 H HN 0.622 nan 8.280 nan 0.000 0.557 164 D N -0.392 119.971 120.400 -0.062 0.000 2.425 164 D HA 0.100 4.741 4.640 0.001 0.000 0.274 164 D C 1.650 177.963 176.300 0.021 0.000 1.242 164 D CA -0.209 53.690 54.000 -0.169 0.000 1.060 164 D CB -0.171 40.434 40.800 -0.325 0.000 1.112 164 D HN 0.661 nan 8.370 nan 0.000 0.561 165 G N -1.312 107.499 108.800 0.019 0.000 2.535 165 G HA2 -0.207 3.754 3.960 0.001 0.000 0.218 165 G HA3 -0.207 3.754 3.960 0.001 0.000 0.218 165 G C 0.750 175.669 174.900 0.031 0.000 1.122 165 G CA 0.525 45.649 45.100 0.040 0.000 0.769 165 G HN 0.406 nan 8.290 nan 0.000 0.549 166 K N -0.591 119.821 120.400 0.021 0.000 2.646 166 K HA 0.412 4.733 4.320 0.001 0.000 0.206 166 K C 1.229 177.828 176.600 -0.001 0.000 1.069 166 K CA 0.243 56.535 56.287 0.008 0.000 1.067 166 K CB 0.741 33.246 32.500 0.008 0.000 0.807 166 K HN 0.121 nan 8.250 nan 0.000 0.482 167 G N 1.452 110.254 108.800 0.003 0.000 2.175 167 G HA2 -0.396 3.565 3.960 0.001 0.000 0.265 167 G HA3 -0.396 3.565 3.960 0.001 0.000 0.265 167 G C 0.064 175.024 174.900 0.100 0.000 0.979 167 G CA 0.562 45.629 45.100 -0.054 0.000 0.663 167 G HN 0.338 nan 8.290 nan 0.000 0.533 168 K N 0.974 121.425 120.400 0.085 0.000 2.412 168 K HA 0.554 4.874 4.320 0.001 0.000 0.281 168 K C 0.952 177.586 176.600 0.056 0.000 1.027 168 K CA 0.117 56.444 56.287 0.068 0.000 0.989 168 K CB 0.350 32.843 32.500 -0.011 0.000 0.935 168 K HN 0.593 nan 8.250 nan 0.000 0.475 169 A N 5.205 128.030 122.820 0.008 0.000 2.511 169 A HA 0.238 4.558 4.320 0.001 0.000 0.242 169 A C -0.304 177.106 177.584 -0.290 0.000 1.069 169 A CA -0.042 51.836 52.037 -0.265 0.000 0.763 169 A CB 0.049 18.919 19.000 -0.216 0.000 1.001 169 A HN 0.758 nan 8.150 nan 0.000 0.498 170 L N 2.773 123.770 121.223 -0.376 0.000 2.342 170 L HA 0.398 4.738 4.340 0.001 0.000 0.276 170 L C -0.436 176.377 176.870 -0.094 0.000 0.997 170 L CA -0.248 54.373 54.840 -0.366 0.000 0.838 170 L CB 2.051 43.701 42.059 -0.682 0.000 1.224 170 L HN 0.696 nan 8.230 nan 0.000 0.416 171 T N 1.796 116.396 114.554 0.077 0.000 2.791 171 T HA 0.448 4.799 4.350 0.001 0.000 0.288 171 T C -0.571 174.266 174.700 0.229 0.000 0.999 171 T CA -0.452 61.672 62.100 0.040 0.000 0.952 171 T CB 0.606 69.431 68.868 -0.073 0.000 0.938 171 T HN 0.296 nan 8.240 nan 0.000 0.444 172 Y N 0.708 121.120 120.300 0.188 0.000 2.307 172 Y HA 0.536 5.086 4.550 0.001 0.000 0.324 172 Y C 0.673 176.552 175.900 -0.034 0.000 1.238 172 Y CA -1.107 56.979 58.100 -0.024 0.000 1.280 172 Y CB 0.583 38.961 38.460 -0.137 0.000 1.248 172 Y HN 0.404 nan 8.280 nan 0.000 0.508 173 D N 0.903 121.363 120.400 0.099 0.000 2.301 173 D HA 0.069 4.709 4.640 0.001 0.000 0.206 173 D C -0.144 176.213 176.300 0.096 0.000 0.979 173 D CA 0.957 54.990 54.000 0.055 0.000 0.874 173 D CB 0.357 41.181 40.800 0.040 0.000 0.968 173 D HN 0.559 nan 8.370 nan 0.000 0.510 174 K N 0.159 120.644 120.400 0.141 0.000 2.508 174 K HA 0.571 4.891 4.320 0.001 0.000 0.260 174 K C -1.098 175.494 176.600 -0.013 0.000 0.949 174 K CA -0.665 55.652 56.287 0.050 0.000 0.834 174 K CB 3.314 35.821 32.500 0.011 0.000 1.365 174 K HN -0.125 nan 8.250 nan 0.000 0.437 175 I N 1.700 122.163 120.570 -0.178 0.000 2.582 175 I HA 0.451 4.621 4.170 0.001 0.000 0.292 175 I C -1.827 174.077 176.117 -0.355 0.000 1.066 175 I CA -0.727 60.415 61.300 -0.262 0.000 1.053 175 I CB 1.259 39.099 38.000 -0.267 0.000 1.241 175 I HN 0.571 nan 8.210 nan 0.000 0.421 176 Y N 6.123 126.415 120.300 -0.013 0.000 2.499 176 Y HA 0.435 4.985 4.550 0.001 0.000 0.347 176 Y C -1.203 174.705 175.900 0.014 0.000 0.987 176 Y CA -0.557 57.522 58.100 -0.035 0.000 1.044 176 Y CB 1.901 40.316 38.460 -0.075 0.000 1.245 176 Y HN 0.433 nan 8.280 nan 0.000 0.461 177 Y N 2.561 122.872 120.300 0.018 0.000 2.345 177 Y HA 0.680 5.230 4.550 0.001 0.000 0.331 177 Y C -1.572 174.245 175.900 -0.138 0.000 0.959 177 Y CA -1.772 56.294 58.100 -0.056 0.000 1.204 177 Y CB 0.804 39.234 38.460 -0.050 0.000 1.135 177 Y HN 0.347 nan 8.280 nan 0.000 0.477 178 V N 6.207 125.837 119.914 -0.473 0.000 2.350 178 V HA 0.592 4.712 4.120 0.001 0.000 0.276 178 V C 0.522 176.027 176.094 -0.981 0.000 1.028 178 V CA -0.447 61.390 62.300 -0.772 0.000 0.860 178 V CB 1.171 32.537 31.823 -0.761 0.000 0.990 178 V HN 0.992 nan 8.190 nan 0.000 0.453 179 G N 3.435 111.677 108.800 -0.930 0.000 2.335 179 G HA2 0.541 4.501 3.960 0.001 0.000 0.314 179 G HA3 0.541 4.501 3.960 0.001 0.000 0.314 179 G C -0.554 174.162 174.900 -0.306 0.000 1.129 179 G CA -0.318 44.429 45.100 -0.588 0.000 0.912 179 G HN 0.723 nan 8.290 nan 0.000 0.443 180 E N 1.450 121.548 120.200 -0.170 0.000 2.175 180 E HA 0.433 4.783 4.350 0.001 0.000 0.278 180 E C -0.798 175.773 176.600 -0.048 0.000 0.969 180 E CA -0.691 55.756 56.400 0.078 0.000 0.796 180 E CB 1.286 31.179 29.700 0.321 0.000 1.104 180 E HN 0.341 nan 8.360 nan 0.000 0.395 181 Q N 3.675 123.386 119.800 -0.150 0.000 2.310 181 Q HA 0.188 4.529 4.340 0.001 0.000 0.270 181 Q C -1.758 173.947 176.000 -0.492 0.000 1.025 181 Q CA -0.825 54.740 55.803 -0.397 0.000 0.772 181 Q CB 1.255 29.592 28.738 -0.670 0.000 1.253 181 Q HN 0.549 nan 8.270 nan 0.000 0.450 182 D N 3.420 123.602 120.400 -0.364 0.000 2.295 182 D HA 0.247 4.887 4.640 0.001 0.000 0.248 182 D C -0.775 175.288 176.300 -0.394 0.000 1.154 182 D CA -0.096 53.710 54.000 -0.324 0.000 0.857 182 D CB 0.399 41.125 40.800 -0.123 0.000 1.117 182 D HN 0.204 nan 8.370 nan 0.000 0.468 183 F N 1.160 120.959 119.950 -0.251 0.000 2.492 183 F HA 0.352 4.879 4.527 0.001 0.000 0.327 183 F C -0.417 175.146 175.800 -0.395 0.000 1.079 183 F CA -1.119 56.781 58.000 -0.167 0.000 0.967 183 F CB 1.492 40.417 39.000 -0.125 0.000 1.169 183 F HN 0.201 nan 8.300 nan 0.000 0.472 184 Y N 1.761 122.247 120.300 0.310 0.000 2.749 184 Y HA 0.499 5.049 4.550 0.001 0.000 0.343 184 Y C -0.663 175.362 175.900 0.208 0.000 1.015 184 Y CA -0.975 57.258 58.100 0.222 0.000 1.270 184 Y CB 1.114 39.672 38.460 0.164 0.000 1.097 184 Y HN 0.161 nan 8.280 nan 0.000 0.571 185 V N 4.721 124.809 119.914 0.291 0.000 2.383 185 V HA 0.372 4.492 4.120 0.001 0.000 0.275 185 V C -2.177 174.157 176.094 0.400 0.000 1.036 185 V CA -2.374 60.086 62.300 0.266 0.000 0.889 185 V CB 1.144 32.993 31.823 0.044 0.000 0.985 185 V HN 0.419 nan 8.190 nan 0.000 0.459 186 P HA 0.295 nan 4.420 nan 0.000 0.269 186 P C -0.399 177.076 177.300 0.291 0.000 1.215 186 P CA -0.102 63.177 63.100 0.298 0.000 0.780 186 P CB 0.632 32.517 31.700 0.308 0.000 0.898 187 R N 1.178 121.763 120.500 0.142 0.000 2.803 187 R HA 0.356 4.696 4.340 0.001 0.000 0.276 187 R C 0.010 176.309 176.300 -0.002 0.000 0.978 187 R CA -0.790 55.310 56.100 -0.001 0.000 0.939 187 R CB 1.192 31.398 30.300 -0.156 0.000 1.179 187 R HN 0.517 nan 8.270 nan 0.000 0.472 188 D N 0.195 120.573 120.400 -0.038 0.000 2.440 188 D HA -0.011 4.630 4.640 0.001 0.000 0.269 188 D C 0.502 176.778 176.300 -0.040 0.000 1.249 188 D CA -0.327 53.655 54.000 -0.030 0.000 1.055 188 D CB 0.508 41.286 40.800 -0.038 0.000 1.104 188 D HN 0.262 nan 8.370 nan 0.000 0.561 189 E N -1.096 119.085 120.200 -0.031 0.000 2.472 189 E HA -0.079 4.271 4.350 0.001 0.000 0.200 189 E C 0.341 176.918 176.600 -0.039 0.000 1.046 189 E CA 0.559 56.941 56.400 -0.030 0.000 0.871 189 E CB -0.514 29.173 29.700 -0.021 0.000 0.806 189 E HN 0.508 nan 8.360 nan 0.000 0.533 190 N N -1.078 117.592 118.700 -0.050 0.000 2.187 190 N HA 0.155 4.895 4.740 0.001 0.000 0.212 190 N C 0.693 176.154 175.510 -0.081 0.000 1.152 190 N CA 0.342 53.359 53.050 -0.055 0.000 0.872 190 N CB 1.356 39.815 38.487 -0.046 0.000 1.025 190 N HN 0.115 nan 8.380 nan 0.000 0.514 191 G N 1.209 109.945 108.800 -0.107 0.000 2.143 191 G HA2 -0.301 3.660 3.960 0.001 0.000 0.249 191 G HA3 -0.301 3.660 3.960 0.001 0.000 0.249 191 G C -0.063 174.678 174.900 -0.265 0.000 0.981 191 G CA -0.058 44.938 45.100 -0.173 0.000 0.665 191 G HN 0.225 nan 8.290 nan 0.000 0.528 192 K N 0.029 120.316 120.400 -0.189 0.000 2.234 192 K HA 0.413 4.734 4.320 0.001 0.000 0.282 192 K C 0.069 176.563 176.600 -0.177 0.000 1.039 192 K CA -0.624 55.558 56.287 -0.175 0.000 0.928 192 K CB 0.651 33.108 32.500 -0.072 0.000 1.039 192 K HN 0.270 nan 8.250 nan 0.000 0.470 193 Y N 2.176 122.490 120.300 0.022 0.000 2.610 193 Y HA -0.060 4.490 4.550 0.001 0.000 0.332 193 Y C 0.795 176.694 175.900 -0.003 0.000 1.201 193 Y CA 0.287 58.410 58.100 0.039 0.000 1.465 193 Y CB 0.403 38.902 38.460 0.066 0.000 1.283 193 Y HN 0.271 nan 8.280 nan 0.000 0.563 194 K N 3.844 124.341 120.400 0.162 0.000 2.144 194 K HA 0.342 4.663 4.320 0.001 0.000 0.270 194 K C -0.575 175.946 176.600 -0.132 0.000 1.005 194 K CA -0.809 55.438 56.287 -0.067 0.000 0.932 194 K CB 0.926 33.327 32.500 -0.165 0.000 1.021 194 K HN 0.502 nan 8.250 nan 0.000 0.462 195 K N 1.953 122.171 120.400 -0.304 0.000 2.203 195 K HA 0.405 4.725 4.320 0.001 0.000 0.251 195 K C -1.137 175.196 176.600 -0.444 0.000 0.944 195 K CA -0.743 55.428 56.287 -0.194 0.000 0.829 195 K CB 1.237 33.694 32.500 -0.072 0.000 1.125 195 K HN 0.395 nan 8.250 nan 0.000 0.430 196 Y N -0.123 120.274 120.300 0.161 0.000 2.581 196 Y HA 0.196 4.746 4.550 0.001 0.000 0.345 196 Y C 0.614 176.648 175.900 0.224 0.000 1.036 196 Y CA -0.869 57.320 58.100 0.148 0.000 1.042 196 Y CB 1.785 40.296 38.460 0.085 0.000 1.289 196 Y HN 0.511 nan 8.280 nan 0.000 0.471 197 E N 0.776 121.144 120.200 0.280 0.000 2.501 197 E HA 0.467 4.818 4.350 0.001 0.000 0.201 197 E C -0.621 176.091 176.600 0.187 0.000 1.016 197 E CA -0.036 56.495 56.400 0.218 0.000 0.920 197 E CB 0.962 30.737 29.700 0.125 0.000 1.023 197 E HN 0.560 nan 8.360 nan 0.000 0.474 198 A N 0.742 123.607 122.820 0.074 0.000 2.574 198 A HA 0.535 4.855 4.320 0.001 0.000 0.297 198 A C -2.364 174.967 177.584 -0.421 0.000 1.062 198 A CA -1.197 50.808 52.037 -0.052 0.000 0.686 198 A CB 1.439 20.443 19.000 0.007 0.000 1.285 198 A HN -0.226 nan 8.150 nan 0.000 0.403 199 P HA -0.071 nan 4.420 nan 0.000 0.216 199 P C 1.658 178.986 177.300 0.047 0.000 1.150 199 P CA 2.082 64.982 63.100 -0.333 0.000 0.837 199 P CB 0.206 31.883 31.700 -0.038 0.000 0.786 200 G N -0.063 108.784 108.800 0.079 0.000 2.432 200 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 200 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 200 G C 1.073 175.940 174.900 -0.056 0.000 1.135 200 G CA 0.714 45.852 45.100 0.063 0.000 0.767 200 G HN 0.175 nan 8.290 nan 0.000 0.550 201 D N 0.861 121.213 120.400 -0.081 0.000 2.218 201 D HA 0.015 4.656 4.640 0.001 0.000 0.204 201 D C 2.563 178.691 176.300 -0.286 0.000 0.976 201 D CA 1.071 55.032 54.000 -0.064 0.000 0.853 201 D CB -0.171 40.682 40.800 0.087 0.000 0.939 201 D HN 0.358 nan 8.370 nan 0.000 0.481 202 A N -0.677 121.797 122.820 -0.576 0.000 2.178 202 A HA -0.026 4.294 4.320 0.001 0.000 0.211 202 A C 1.852 179.180 177.584 -0.426 0.000 1.157 202 A CA 0.055 51.493 52.037 -0.998 0.000 0.780 202 A CB -0.582 17.849 19.000 -0.948 0.000 0.828 202 A HN 0.272 nan 8.150 nan 0.000 0.476 203 Y N 1.012 121.033 120.300 -0.465 0.000 2.030 203 Y HA -0.285 4.265 4.550 0.001 0.000 0.274 203 Y C 2.335 177.941 175.900 -0.489 0.000 1.153 203 Y CA 2.491 60.139 58.100 -0.753 0.000 1.115 203 Y CB -0.189 37.635 38.460 -1.059 0.000 0.969 203 Y HN 0.418 nan 8.280 nan 0.000 0.488 204 E N -0.185 119.824 120.200 -0.319 0.000 2.070 204 E HA -0.255 4.095 4.350 0.001 0.000 0.197 204 E C 1.835 178.275 176.600 -0.267 0.000 1.004 204 E CA 1.595 57.821 56.400 -0.290 0.000 0.805 204 E CB -0.243 29.405 29.700 -0.086 0.000 0.744 204 E HN 0.587 nan 8.360 nan 0.000 0.451 205 D N -0.263 120.036 120.400 -0.168 0.000 2.117 205 D HA -0.109 4.531 4.640 0.001 0.000 0.197 205 D C 1.960 178.216 176.300 -0.074 0.000 0.987 205 D CA 1.294 55.259 54.000 -0.059 0.000 0.829 205 D CB -0.441 40.402 40.800 0.072 0.000 0.961 205 D HN 0.116 nan 8.370 nan 0.000 0.460 206 T N 0.380 114.845 114.554 -0.149 0.000 2.777 206 T HA -0.082 4.269 4.350 0.001 0.000 0.266 206 T C 2.250 176.851 174.700 -0.166 0.000 1.040 206 T CA 0.634 62.691 62.100 -0.072 0.000 1.141 206 T CB -0.316 68.556 68.868 0.006 0.000 0.868 206 T HN -0.024 nan 8.240 nan 0.000 0.444 207 V N 1.645 121.320 119.914 -0.399 0.000 2.392 207 V HA -0.195 3.926 4.120 0.001 0.000 0.249 207 V C 2.519 178.491 176.094 -0.203 0.000 1.059 207 V CA 1.648 63.718 62.300 -0.385 0.000 1.051 207 V CB -0.547 30.924 31.823 -0.587 0.000 0.658 207 V HN 0.455 nan 8.190 nan 0.000 0.455 208 K N -0.046 120.264 120.400 -0.150 0.000 2.026 208 K HA -0.167 4.154 4.320 0.001 0.000 0.208 208 K C 2.046 178.635 176.600 -0.018 0.000 1.048 208 K CA 1.763 58.008 56.287 -0.070 0.000 0.929 208 K CB -0.166 32.308 32.500 -0.043 0.000 0.713 208 K HN 0.354 nan 8.250 nan 0.000 0.439 209 V N 1.428 121.357 119.914 0.024 0.000 2.358 209 V HA -0.269 3.851 4.120 0.001 0.000 0.246 209 V C 2.375 178.537 176.094 0.113 0.000 1.047 209 V CA 1.895 64.267 62.300 0.121 0.000 1.035 209 V CB -0.407 31.550 31.823 0.223 0.000 0.658 209 V HN 0.380 nan 8.190 nan 0.000 0.452 210 M N -0.478 119.082 119.600 -0.066 0.000 2.106 210 M HA -0.225 4.256 4.480 0.001 0.000 0.259 210 M C 2.344 178.527 176.300 -0.194 0.000 1.068 210 M CA 1.931 56.999 55.300 -0.387 0.000 1.100 210 M CB -0.496 31.846 32.600 -0.429 0.000 1.351 210 M HN 0.192 nan 8.290 nan 0.000 0.404 211 R N -0.357 120.083 120.500 -0.101 0.000 2.237 211 R HA -0.083 4.257 4.340 0.001 0.000 0.219 211 R C 2.155 178.451 176.300 -0.007 0.000 1.080 211 R CA 1.654 57.720 56.100 -0.056 0.000 0.995 211 R CB -0.710 29.559 30.300 -0.050 0.000 0.875 211 R HN 0.545 nan 8.270 nan 0.000 0.462 212 T N -1.360 113.212 114.554 0.030 0.000 3.072 212 T HA 0.023 4.374 4.350 0.001 0.000 0.266 212 T C 1.169 175.920 174.700 0.086 0.000 1.127 212 T CA 0.385 62.523 62.100 0.062 0.000 1.107 212 T CB -0.225 68.696 68.868 0.089 0.000 0.910 212 T HN 0.308 nan 8.240 nan 0.000 0.513 213 L N 0.067 121.350 121.223 0.100 0.000 4.367 213 L HA -0.146 4.195 4.340 0.001 0.000 0.424 213 L C -0.402 176.600 176.870 0.221 0.000 1.152 213 L CA 0.708 55.635 54.840 0.145 0.000 0.974 213 L CB -2.918 39.189 42.059 0.081 0.000 2.012 213 L HN 0.379 nan 8.230 nan 0.000 0.922 214 T N 0.785 115.494 114.554 0.259 0.000 2.977 214 T HA 0.421 4.771 4.350 0.001 0.000 0.346 214 T C -2.152 172.618 174.700 0.116 0.000 1.140 214 T CA -1.058 61.136 62.100 0.156 0.000 1.040 214 T CB 1.649 70.574 68.868 0.095 0.000 1.046 214 T HN -0.029 nan 8.240 nan 0.000 0.494 215 P HA 0.100 nan 4.420 nan 0.000 0.268 215 P C 1.156 178.324 177.300 -0.220 0.000 1.205 215 P CA -0.159 62.620 63.100 -0.534 0.000 0.771 215 P CB 0.727 32.107 31.700 -0.533 0.000 0.858 216 T N -0.789 113.676 114.554 -0.148 0.000 3.023 216 T HA -0.023 4.327 4.350 0.001 0.000 0.266 216 T C 0.249 174.747 174.700 -0.336 0.000 1.093 216 T CA 0.939 63.000 62.100 -0.065 0.000 1.129 216 T CB -0.536 68.450 68.868 0.198 0.000 0.899 216 T HN 0.529 nan 8.240 nan 0.000 0.491 217 H N -0.963 118.031 119.070 -0.128 0.000 2.974 217 H HA 0.685 5.242 4.556 0.001 0.000 0.366 217 H C -1.567 173.677 175.328 -0.141 0.000 1.155 217 H CA -0.837 55.153 56.048 -0.097 0.000 1.186 217 H CB 2.307 32.057 29.762 -0.021 0.000 1.799 217 H HN 0.022 nan 8.280 nan 0.000 0.541 218 V N 3.211 123.096 119.914 -0.047 0.000 2.447 218 V HA 0.506 4.627 4.120 0.001 0.000 0.292 218 V C -0.586 175.395 176.094 -0.189 0.000 1.021 218 V CA -0.778 61.437 62.300 -0.141 0.000 0.850 218 V CB 1.410 33.141 31.823 -0.154 0.000 1.005 218 V HN 0.666 nan 8.190 nan 0.000 0.426 219 V N 1.257 121.061 119.914 -0.183 0.000 3.040 219 V HA 0.787 4.908 4.120 0.001 0.000 0.312 219 V C -1.157 174.883 176.094 -0.091 0.000 1.115 219 V CA -0.810 61.376 62.300 -0.189 0.000 0.998 219 V CB 2.440 34.252 31.823 -0.018 0.000 1.042 219 V HN 0.423 nan 8.190 nan 0.000 0.433 220 F N 1.446 121.335 119.950 -0.102 0.000 2.422 220 F HA 0.561 5.089 4.527 0.001 0.000 0.333 220 F C 1.266 176.978 175.800 -0.148 0.000 1.095 220 F CA -0.809 57.100 58.000 -0.151 0.000 1.038 220 F CB 0.577 39.494 39.000 -0.137 0.000 1.156 220 F HN 0.948 nan 8.300 nan 0.000 0.483 221 N N 1.409 120.110 118.700 0.003 0.000 2.721 221 N HA -0.245 4.496 4.740 0.001 0.000 0.249 221 N C 1.034 176.544 175.510 0.001 0.000 1.072 221 N CA 0.646 53.660 53.050 -0.059 0.000 0.710 221 N CB -0.686 37.748 38.487 -0.088 0.000 0.993 221 N HN 1.168 nan 8.380 nan 0.000 0.547 222 G N -2.043 106.778 108.800 0.035 0.000 2.179 222 G HA2 -0.063 3.897 3.960 0.001 0.000 0.260 222 G HA3 -0.063 3.897 3.960 0.001 0.000 0.260 222 G C 0.011 174.989 174.900 0.129 0.000 0.977 222 G CA 0.810 45.981 45.100 0.117 0.000 0.641 222 G HN 1.398 nan 8.290 nan 0.000 0.533 223 A N -1.528 121.327 122.820 0.059 0.000 2.597 223 A HA 0.744 5.065 4.320 0.001 0.000 0.292 223 A C -0.172 177.399 177.584 -0.023 0.000 1.057 223 A CA 0.091 52.137 52.037 0.014 0.000 0.674 223 A CB 0.921 19.907 19.000 -0.025 0.000 1.278 223 A HN 1.466 nan 8.150 nan 0.000 0.416 224 V N 1.533 121.426 119.914 -0.036 0.000 2.617 224 V HA 0.369 4.490 4.120 0.001 0.000 0.304 224 V C 1.715 177.767 176.094 -0.069 0.000 1.040 224 V CA 2.177 64.439 62.300 -0.063 0.000 1.149 224 V CB 0.303 32.101 31.823 -0.040 0.000 0.914 224 V HN 2.511 nan 8.190 nan 0.000 0.487 225 G N 3.994 112.736 108.800 -0.096 0.000 2.184 225 G HA2 -0.260 3.701 3.960 0.001 0.000 0.264 225 G HA3 -0.260 3.701 3.960 0.001 0.000 0.264 225 G C 0.997 175.850 174.900 -0.080 0.000 0.975 225 G CA 0.506 45.546 45.100 -0.100 0.000 0.642 225 G HN 1.415 nan 8.290 nan 0.000 0.536 226 A N -0.528 122.258 122.820 -0.057 0.000 2.019 226 A HA 0.368 4.689 4.320 0.001 0.000 0.219 226 A C 1.906 179.452 177.584 -0.063 0.000 1.164 226 A CA 1.691 53.702 52.037 -0.043 0.000 0.644 226 A CB -0.136 18.850 19.000 -0.023 0.000 0.805 226 A HN 0.978 nan 8.150 nan 0.000 0.449 227 L N 0.122 121.298 121.223 -0.078 0.000 3.202 227 L HA 0.184 4.524 4.340 0.001 0.000 0.278 227 L C 0.554 177.327 176.870 -0.162 0.000 1.268 227 L CA 0.105 54.868 54.840 -0.129 0.000 1.034 227 L CB 0.240 42.218 42.059 -0.136 0.000 1.407 227 L HN 0.441 nan 8.230 nan 0.000 0.581 228 T N -4.272 110.174 114.554 -0.179 0.000 2.841 228 T HA 0.773 5.124 4.350 0.001 0.000 0.276 228 T C 0.974 175.628 174.700 -0.077 0.000 1.003 228 T CA 0.122 62.055 62.100 -0.278 0.000 0.995 228 T CB 2.165 70.695 68.868 -0.564 0.000 1.260 228 T HN 0.215 nan 8.240 nan 0.000 0.581 229 G N 1.838 110.663 108.800 0.042 0.000 2.672 229 G HA2 -0.425 3.536 3.960 0.001 0.000 0.324 229 G HA3 -0.425 3.536 3.960 0.001 0.000 0.324 229 G C 0.808 175.748 174.900 0.066 0.000 1.286 229 G CA 1.189 46.341 45.100 0.086 0.000 1.004 229 G HN 1.235 nan 8.290 nan 0.000 0.548 230 D N 0.625 121.048 120.400 0.038 0.000 2.221 230 D HA -0.085 4.555 4.640 0.001 0.000 0.204 230 D C 1.706 178.023 176.300 0.028 0.000 0.982 230 D CA 1.696 55.717 54.000 0.035 0.000 0.857 230 D CB -0.223 40.594 40.800 0.030 0.000 0.934 230 D HN 0.578 nan 8.370 nan 0.000 0.475 231 K N 0.409 120.812 120.400 0.005 0.000 2.446 231 K HA 0.345 4.666 4.320 0.001 0.000 0.203 231 K C 0.392 176.942 176.600 -0.083 0.000 1.027 231 K CA -0.226 56.053 56.287 -0.014 0.000 1.166 231 K CB 0.863 33.351 32.500 -0.021 0.000 0.869 231 K HN 0.132 nan 8.250 nan 0.000 0.504 232 A N 1.427 124.209 122.820 -0.063 0.000 2.531 232 A HA 0.077 4.398 4.320 0.001 0.000 0.236 232 A C 0.412 177.837 177.584 -0.266 0.000 1.062 232 A CA 0.120 52.078 52.037 -0.131 0.000 0.760 232 A CB 0.006 19.010 19.000 0.008 0.000 0.995 232 A HN 0.263 nan 8.150 nan 0.000 0.501 233 M N 1.618 120.847 119.600 -0.618 0.000 2.240 233 M HA 0.326 4.806 4.480 0.001 0.000 0.333 233 M C 0.795 176.864 176.300 -0.384 0.000 1.110 233 M CA 0.448 55.222 55.300 -0.876 0.000 1.173 233 M CB 0.788 32.148 32.600 -2.066 0.000 1.458 233 M HN 0.857 nan 8.290 nan 0.000 0.458 234 T N -0.385 114.147 114.554 -0.037 0.000 2.887 234 T HA 0.932 5.283 4.350 0.001 0.000 0.288 234 T C -0.791 174.019 174.700 0.183 0.000 1.021 234 T CA -0.848 61.312 62.100 0.100 0.000 1.000 234 T CB 1.988 70.927 68.868 0.118 0.000 1.034 234 T HN 0.867 nan 8.240 nan 0.000 0.467 235 A N 0.868 123.688 122.820 -0.001 0.000 2.557 235 A HA 1.008 5.328 4.320 0.001 0.000 0.292 235 A C -1.111 176.389 177.584 -0.140 0.000 1.139 235 A CA -0.724 51.257 52.037 -0.094 0.000 0.665 235 A CB 0.971 19.723 19.000 -0.413 0.000 1.285 235 A HN 1.773 nan 8.150 nan 0.000 0.433 236 A N -0.512 122.251 122.820 -0.094 0.000 2.454 236 A HA 0.699 5.019 4.320 0.001 0.000 0.302 236 A C -0.445 177.142 177.584 0.004 0.000 1.079 236 A CA -0.508 51.506 52.037 -0.038 0.000 0.731 236 A CB 0.943 19.952 19.000 0.014 0.000 1.299 236 A HN 1.638 nan 8.150 nan 0.000 0.413 237 V N 1.376 121.319 119.914 0.047 0.000 2.644 237 V HA 0.338 4.459 4.120 0.001 0.000 0.305 237 V C 1.655 177.789 176.094 0.066 0.000 1.053 237 V CA 2.281 64.636 62.300 0.091 0.000 1.186 237 V CB 0.207 32.077 31.823 0.077 0.000 0.895 237 V HN 2.193 nan 8.190 nan 0.000 0.490 238 G N 3.476 112.313 108.800 0.062 0.000 2.241 238 G HA2 -0.206 3.755 3.960 0.001 0.000 0.244 238 G HA3 -0.206 3.755 3.960 0.001 0.000 0.244 238 G C 0.100 175.025 174.900 0.041 0.000 0.998 238 G CA 0.164 45.284 45.100 0.033 0.000 0.621 238 G HN 0.669 nan 8.290 nan 0.000 0.519 239 E N 0.991 121.235 120.200 0.072 0.000 2.354 239 E HA 0.421 4.771 4.350 0.001 0.000 0.269 239 E C 0.018 176.654 176.600 0.059 0.000 1.036 239 E CA -0.129 56.316 56.400 0.075 0.000 0.876 239 E CB 0.602 30.357 29.700 0.092 0.000 1.009 239 E HN 0.306 nan 8.360 nan 0.000 0.416 240 K N 1.896 122.298 120.400 0.003 0.000 2.234 240 K HA 0.360 4.681 4.320 0.001 0.000 0.277 240 K C -0.983 175.474 176.600 -0.239 0.000 1.038 240 K CA -0.467 55.726 56.287 -0.156 0.000 0.888 240 K CB 1.422 33.892 32.500 -0.049 0.000 1.091 240 K HN 0.148 nan 8.250 nan 0.000 0.467 241 V N 4.378 124.079 119.914 -0.356 0.000 2.540 241 V HA 0.298 4.418 4.120 0.001 0.000 0.302 241 V C -0.886 175.009 176.094 -0.332 0.000 1.035 241 V CA -1.026 61.175 62.300 -0.165 0.000 0.873 241 V CB 1.670 33.581 31.823 0.148 0.000 0.992 241 V HN 0.571 nan 8.190 nan 0.000 0.428 242 L N 6.283 127.329 121.223 -0.296 0.000 2.275 242 L HA 0.622 4.962 4.340 0.001 0.000 0.288 242 L C -0.539 176.297 176.870 -0.057 0.000 1.046 242 L CA 0.262 54.964 54.840 -0.230 0.000 0.805 242 L CB 0.945 42.684 42.059 -0.534 0.000 1.193 242 L HN 0.547 nan 8.230 nan 0.000 0.426 243 I N 6.095 126.709 120.570 0.073 0.000 2.354 243 I HA 0.317 4.488 4.170 0.001 0.000 0.286 243 I C -0.618 175.625 176.117 0.210 0.000 1.007 243 I CA -0.763 60.624 61.300 0.144 0.000 1.167 243 I CB 1.531 39.598 38.000 0.112 0.000 1.320 243 I HN 0.243 nan 8.210 nan 0.000 0.458 244 V N 5.783 125.815 119.914 0.197 0.000 2.509 244 V HA 0.302 4.423 4.120 0.001 0.000 0.284 244 V C -0.463 175.849 176.094 0.364 0.000 1.047 244 V CA -0.444 62.009 62.300 0.254 0.000 0.952 244 V CB 1.264 33.175 31.823 0.148 0.000 0.988 244 V HN 0.657 nan 8.190 nan 0.000 0.469 245 H N 2.414 121.642 119.070 0.264 0.000 2.759 245 H HA 0.667 5.223 4.556 0.001 0.000 0.354 245 H C -0.390 175.045 175.328 0.178 0.000 1.074 245 H CA -0.172 55.995 56.048 0.199 0.000 1.226 245 H CB 1.705 31.602 29.762 0.224 0.000 1.648 245 H HN 0.816 nan 8.280 nan 0.000 0.529 246 S N 4.502 120.380 115.700 0.297 0.000 2.599 246 S HA 0.498 4.968 4.470 0.001 0.000 0.287 246 S C -1.256 173.443 174.600 0.164 0.000 1.105 246 S CA -0.942 57.395 58.200 0.228 0.000 0.899 246 S CB 2.528 65.846 63.200 0.196 0.000 1.100 246 S HN 0.600 nan 8.310 nan 0.000 0.482 247 Q N 0.375 120.232 119.800 0.096 0.000 2.334 247 Q HA 0.506 4.846 4.340 0.001 0.000 0.249 247 Q C -0.011 175.993 176.000 0.007 0.000 0.909 247 Q CA -0.310 55.519 55.803 0.044 0.000 0.823 247 Q CB 1.725 30.492 28.738 0.048 0.000 1.353 247 Q HN 0.981 nan 8.270 nan 0.000 0.433 248 A N 3.191 125.994 122.820 -0.028 0.000 2.123 248 A HA -0.017 4.303 4.320 0.001 0.000 0.214 248 A C 1.161 178.704 177.584 -0.069 0.000 1.152 248 A CA 1.512 53.512 52.037 -0.062 0.000 0.728 248 A CB 0.160 19.090 19.000 -0.117 0.000 0.814 248 A HN 0.625 nan 8.150 nan 0.000 0.464 249 N N -1.785 116.894 118.700 -0.034 0.000 2.211 249 N HA 0.149 4.890 4.740 0.001 0.000 0.216 249 N C 0.106 175.630 175.510 0.024 0.000 1.240 249 N CA 0.015 53.058 53.050 -0.011 0.000 0.895 249 N CB 0.545 39.036 38.487 0.007 0.000 1.102 249 N HN 0.335 nan 8.380 nan 0.000 0.498 250 R N 0.123 120.634 120.500 0.018 0.000 2.643 250 R HA 0.244 4.584 4.340 0.001 0.000 0.269 250 R C -1.546 174.743 176.300 -0.019 0.000 1.037 250 R CA -0.630 55.486 56.100 0.027 0.000 0.894 250 R CB 0.918 31.253 30.300 0.058 0.000 1.238 250 R HN 0.008 nan 8.270 nan 0.000 0.459 251 D N 1.156 121.541 120.400 -0.025 0.000 2.400 251 D HA 0.128 4.768 4.640 0.001 0.000 0.238 251 D C -0.157 176.039 176.300 -0.173 0.000 1.157 251 D CA 0.756 54.660 54.000 -0.160 0.000 0.889 251 D CB 1.489 42.290 40.800 0.003 0.000 1.199 251 D HN 0.426 nan 8.370 nan 0.000 0.436 252 T N -0.496 113.839 114.554 -0.364 0.000 2.841 252 T HA 0.588 4.939 4.350 0.001 0.000 0.296 252 T C -1.482 173.006 174.700 -0.354 0.000 1.166 252 T CA -0.989 60.961 62.100 -0.252 0.000 1.007 252 T CB 1.062 69.838 68.868 -0.155 0.000 1.253 252 T HN 0.518 nan 8.240 nan 0.000 0.511 253 R N 1.910 122.278 120.500 -0.220 0.000 2.734 253 R HA 0.405 4.746 4.340 0.001 0.000 0.268 253 R C -3.235 172.835 176.300 -0.383 0.000 1.785 253 R CA -1.773 54.225 56.100 -0.171 0.000 1.461 253 R CB 0.810 31.155 30.300 0.076 0.000 1.308 253 R HN 0.312 nan 8.270 nan 0.000 0.586 254 P HA 0.074 nan 4.420 nan 0.000 0.271 254 P C -1.101 175.448 177.300 -1.252 0.000 1.218 254 P CA 0.002 62.457 63.100 -1.074 0.000 0.780 254 P CB 0.517 31.451 31.700 -1.277 0.000 0.901 255 H N 1.386 119.868 119.070 -0.979 0.000 2.947 255 H HA 0.510 5.067 4.556 0.001 0.000 0.354 255 H C -1.678 173.471 175.328 -0.299 0.000 1.085 255 H CA -0.873 54.809 56.048 -0.609 0.000 1.253 255 H CB 0.791 30.456 29.762 -0.162 0.000 1.757 255 H HN 0.163 nan 8.280 nan 0.000 0.523 256 L N 6.740 127.700 121.223 -0.438 0.000 2.259 256 L HA 0.397 4.737 4.340 0.001 0.000 0.288 256 L C -0.898 175.842 176.870 -0.217 0.000 1.051 256 L CA -0.136 54.666 54.840 -0.063 0.000 0.824 256 L CB -0.055 41.989 42.059 -0.025 0.000 1.206 256 L HN 0.630 nan 8.230 nan 0.000 0.429 257 I N 6.398 127.071 120.570 0.170 0.000 2.505 257 I HA 0.283 4.453 4.170 0.001 0.000 0.287 257 I C 1.392 177.589 176.117 0.133 0.000 1.104 257 I CA 0.687 62.139 61.300 0.254 0.000 1.387 257 I CB 0.217 38.380 38.000 0.272 0.000 1.404 257 I HN 0.903 nan 8.210 nan 0.000 0.528 258 G N 4.194 113.017 108.800 0.038 0.000 2.213 258 G HA2 -0.167 3.794 3.960 0.001 0.000 0.236 258 G HA3 -0.167 3.794 3.960 0.001 0.000 0.236 258 G C 0.321 175.254 174.900 0.054 0.000 0.991 258 G CA -0.192 44.875 45.100 -0.054 0.000 0.629 258 G HN 0.963 nan 8.290 nan 0.000 0.517 259 G N -1.396 107.368 108.800 -0.061 0.000 3.251 259 G HA2 0.768 4.729 3.960 0.001 0.000 0.248 259 G HA3 0.768 4.729 3.960 0.001 0.000 0.248 259 G C -0.906 173.426 174.900 -0.947 0.000 1.320 259 G CA -0.226 44.644 45.100 -0.383 0.000 0.982 259 G HN 0.605 nan 8.290 nan 0.000 0.575 260 H N -2.537 116.056 119.070 -0.796 0.000 2.966 260 H HA 0.558 5.114 4.556 0.001 0.000 0.330 260 H C -0.021 175.041 175.328 -0.443 0.000 1.292 260 H CA -0.194 55.625 56.048 -0.382 0.000 1.127 260 H CB 1.820 31.505 29.762 -0.129 0.000 1.863 260 H HN 0.780 nan 8.280 nan 0.000 0.543 261 G N 0.293 109.036 108.800 -0.094 0.000 2.504 261 G HA2 0.120 4.080 3.960 0.001 0.000 0.326 261 G HA3 0.120 4.080 3.960 0.001 0.000 0.326 261 G C -0.178 174.588 174.900 -0.223 0.000 1.073 261 G CA -0.377 44.466 45.100 -0.428 0.000 1.030 261 G HN 0.584 nan 8.290 nan 0.000 0.448 262 D N 1.254 121.637 120.400 -0.029 0.000 2.104 262 D HA -0.070 4.571 4.640 0.001 0.000 0.194 262 D C -0.070 175.844 176.300 -0.643 0.000 0.994 262 D CA 1.568 55.436 54.000 -0.219 0.000 0.830 262 D CB 0.102 40.865 40.800 -0.062 0.000 0.959 262 D HN 0.508 nan 8.370 nan 0.000 0.452 263 Y N -0.871 119.309 120.300 -0.200 0.000 2.391 263 Y HA 0.473 5.023 4.550 0.001 0.000 0.341 263 Y C -0.405 175.157 175.900 -0.563 0.000 0.965 263 Y CA -0.918 56.906 58.100 -0.460 0.000 1.067 263 Y CB 2.379 40.461 38.460 -0.630 0.000 1.199 263 Y HN -0.417 nan 8.280 nan 0.000 0.450 264 V N 2.756 122.359 119.914 -0.519 0.000 2.447 264 V HA 0.180 4.301 4.120 0.001 0.000 0.292 264 V C -0.976 174.900 176.094 -0.363 0.000 1.021 264 V CA -1.173 60.841 62.300 -0.476 0.000 0.850 264 V CB 1.293 32.730 31.823 -0.643 0.000 1.005 264 V HN 0.785 nan 8.190 nan 0.000 0.426 265 W N 4.168 125.470 121.300 0.003 0.000 2.081 265 W HA 0.298 4.959 4.660 0.001 0.000 0.433 265 W C 1.120 177.633 176.519 -0.009 0.000 0.876 265 W CA -0.177 57.186 57.345 0.030 0.000 1.631 265 W CB 0.381 29.897 29.460 0.093 0.000 1.757 265 W HN 0.815 nan 8.180 nan 0.000 0.298 266 A N 1.800 124.693 122.820 0.121 0.000 1.969 266 A HA -0.184 4.137 4.320 0.001 0.000 0.218 266 A C 2.118 179.785 177.584 0.138 0.000 1.169 266 A CA 2.124 54.252 52.037 0.152 0.000 0.635 266 A CB -0.559 18.544 19.000 0.172 0.000 0.810 266 A HN 0.475 nan 8.150 nan 0.000 0.445 267 T N -4.506 110.110 114.554 0.105 0.000 3.113 267 T HA 0.353 4.703 4.350 0.001 0.000 0.256 267 T C 1.491 176.161 174.700 -0.050 0.000 1.131 267 T CA 1.176 63.303 62.100 0.044 0.000 1.074 267 T CB -0.118 68.771 68.868 0.036 0.000 0.944 267 T HN 1.671 nan 8.240 nan 0.000 0.516 268 G N 1.283 110.062 108.800 -0.035 0.000 2.179 268 G HA2 -0.212 3.748 3.960 0.001 0.000 0.260 268 G HA3 -0.212 3.748 3.960 0.001 0.000 0.260 268 G C -0.068 174.492 174.900 -0.567 0.000 0.977 268 G CA 0.129 45.088 45.100 -0.235 0.000 0.641 268 G HN 0.615 nan 8.290 nan 0.000 0.533 269 K N 0.112 120.297 120.400 -0.358 0.000 2.265 269 K HA 0.587 4.908 4.320 0.001 0.000 0.267 269 K C 0.658 177.149 176.600 -0.182 0.000 0.994 269 K CA -1.179 54.860 56.287 -0.412 0.000 0.860 269 K CB 0.736 33.111 32.500 -0.209 0.000 1.099 269 K HN 0.151 nan 8.250 nan 0.000 0.448 270 F N 0.641 120.531 119.950 -0.099 0.000 2.502 270 F HA -0.082 4.445 4.527 0.001 0.000 0.298 270 F C 1.392 177.245 175.800 0.089 0.000 1.111 270 F CA 0.275 58.200 58.000 -0.126 0.000 1.445 270 F CB 0.175 39.008 39.000 -0.277 0.000 1.081 270 F HN 0.422 nan 8.300 nan 0.000 0.558 271 N N -0.487 118.345 118.700 0.220 0.000 2.422 271 N HA -0.010 4.730 4.740 0.001 0.000 0.181 271 N C 0.151 175.760 175.510 0.165 0.000 1.080 271 N CA 0.522 53.677 53.050 0.175 0.000 0.893 271 N CB -0.125 38.436 38.487 0.123 0.000 0.973 271 N HN -0.023 nan 8.380 nan 0.000 0.456 272 T N 3.344 118.010 114.554 0.187 0.000 2.728 272 T HA 0.287 4.638 4.350 0.001 0.000 0.296 272 T C -2.453 172.394 174.700 0.244 0.000 0.940 272 T CA -1.248 60.955 62.100 0.171 0.000 1.013 272 T CB 1.630 70.575 68.868 0.129 0.000 0.912 272 T HN -0.024 nan 8.240 nan 0.000 0.484 273 P HA 0.134 nan 4.420 nan 0.000 0.266 273 P C -2.339 174.956 177.300 -0.008 0.000 1.195 273 P CA -1.071 62.099 63.100 0.117 0.000 0.768 273 P CB -0.229 31.506 31.700 0.059 0.000 0.838 274 P HA 0.138 nan 4.420 nan 0.000 0.278 274 P C -0.596 176.547 177.300 -0.262 0.000 1.238 274 P CA -0.107 62.690 63.100 -0.505 0.000 0.794 274 P CB 0.681 31.686 31.700 -1.157 0.000 0.955 275 D N 0.359 120.623 120.400 -0.227 0.000 2.382 275 D HA 0.205 4.846 4.640 0.001 0.000 0.240 275 D C 0.311 176.470 176.300 -0.235 0.000 1.146 275 D CA 0.198 54.098 54.000 -0.167 0.000 0.897 275 D CB 0.718 41.454 40.800 -0.106 0.000 1.197 275 D HN 0.185 nan 8.370 nan 0.000 0.432 276 V N -2.314 117.476 119.914 -0.208 0.000 3.001 276 V HA 0.448 4.569 4.120 0.001 0.000 0.314 276 V C -0.302 175.652 176.094 -0.232 0.000 1.099 276 V CA -0.954 61.166 62.300 -0.300 0.000 0.989 276 V CB 2.045 33.672 31.823 -0.328 0.000 1.040 276 V HN 0.503 nan 8.190 nan 0.000 0.434 277 D N 0.169 120.408 120.400 -0.269 0.000 2.870 277 D HA -0.133 4.507 4.640 0.001 0.000 0.228 277 D C 0.214 176.467 176.300 -0.079 0.000 1.147 277 D CA 1.014 54.896 54.000 -0.198 0.000 0.757 277 D CB -0.686 39.998 40.800 -0.193 0.000 1.091 277 D HN 0.803 nan 8.370 nan 0.000 0.429 278 Q N 0.110 119.884 119.800 -0.044 0.000 2.352 278 Q HA 0.121 4.461 4.340 0.001 0.000 0.260 278 Q C 1.764 177.936 176.000 0.287 0.000 0.976 278 Q CA 0.318 56.184 55.803 0.105 0.000 0.881 278 Q CB 0.956 29.738 28.738 0.073 0.000 1.235 278 Q HN 0.614 nan 8.270 nan 0.000 0.419 279 E N 0.828 121.209 120.200 0.302 0.000 2.079 279 E HA 0.047 4.397 4.350 0.001 0.000 0.191 279 E C -0.321 176.484 176.600 0.342 0.000 0.961 279 E CA 0.515 57.100 56.400 0.308 0.000 0.823 279 E CB 0.405 30.253 29.700 0.246 0.000 0.789 279 E HN 0.363 nan 8.360 nan 0.000 0.459 280 T N 1.090 115.830 114.554 0.311 0.000 2.991 280 T HA 0.391 4.742 4.350 0.001 0.000 0.303 280 T C -1.474 173.386 174.700 0.266 0.000 1.015 280 T CA -0.866 61.311 62.100 0.128 0.000 1.007 280 T CB 0.819 69.685 68.868 -0.004 0.000 1.034 280 T HN 0.363 nan 8.240 nan 0.000 0.446 281 W N 2.196 123.537 121.300 0.068 0.000 2.630 281 W HA 0.878 5.538 4.660 0.001 0.000 0.365 281 W C -1.166 175.438 176.519 0.142 0.000 1.270 281 W CA -1.424 55.974 57.345 0.088 0.000 1.291 281 W CB 0.658 30.154 29.460 0.061 0.000 1.440 281 W HN 0.513 nan 8.180 nan 0.000 0.652 282 F N 1.783 121.860 119.950 0.211 0.000 2.547 282 F HA 0.634 5.161 4.527 0.001 0.000 0.316 282 F C -1.210 174.649 175.800 0.099 0.000 1.121 282 F CA -1.627 56.418 58.000 0.074 0.000 0.911 282 F CB 1.071 40.104 39.000 0.054 0.000 1.179 282 F HN 0.241 nan 8.300 nan 0.000 0.443 283 I N 8.252 128.455 120.570 -0.612 0.000 2.439 283 I HA 0.356 4.526 4.170 0.001 0.000 0.285 283 I C -2.366 173.372 176.117 -0.631 0.000 1.021 283 I CA -2.070 59.002 61.300 -0.379 0.000 1.091 283 I CB 2.013 39.915 38.000 -0.163 0.000 1.242 283 I HN 0.362 nan 8.210 nan 0.000 0.439 284 P HA 0.108 nan 4.420 nan 0.000 0.274 284 P C 0.194 177.436 177.300 -0.098 0.000 1.231 284 P CA -0.121 62.855 63.100 -0.206 0.000 0.790 284 P CB 0.761 32.501 31.700 0.067 0.000 0.951 285 G N 0.411 109.180 108.800 -0.051 0.000 2.265 285 G HA2 0.285 4.246 3.960 0.001 0.000 0.240 285 G HA3 0.285 4.246 3.960 0.001 0.000 0.240 285 G C 0.997 175.923 174.900 0.045 0.000 1.270 285 G CA 0.370 45.469 45.100 -0.002 0.000 0.901 285 G HN 0.903 nan 8.290 nan 0.000 0.507 286 G N -0.270 108.570 108.800 0.066 0.000 2.131 286 G HA2 0.301 4.261 3.960 0.001 0.000 0.223 286 G HA3 0.301 4.261 3.960 0.001 0.000 0.223 286 G C 0.280 175.325 174.900 0.243 0.000 0.990 286 G CA 0.653 45.861 45.100 0.180 0.000 0.671 286 G HN 2.143 nan 8.290 nan 0.000 0.521 287 A N -1.342 121.552 122.820 0.124 0.000 2.594 287 A HA 1.108 5.428 4.320 0.001 0.000 0.291 287 A C -0.133 177.487 177.584 0.060 0.000 1.105 287 A CA 0.218 52.321 52.037 0.109 0.000 0.694 287 A CB 1.142 20.180 19.000 0.064 0.000 1.291 287 A HN 2.092 nan 8.150 nan 0.000 0.410 288 A N -0.485 122.353 122.820 0.029 0.000 2.354 288 A HA 0.948 5.269 4.320 0.001 0.000 0.321 288 A C 0.172 177.770 177.584 0.023 0.000 1.125 288 A CA -0.089 51.973 52.037 0.043 0.000 0.799 288 A CB 1.516 20.520 19.000 0.006 0.000 1.293 288 A HN 2.228 nan 8.150 nan 0.000 0.452 289 G N -1.217 107.654 108.800 0.118 0.000 2.730 289 G HA2 0.825 4.786 3.960 0.001 0.000 0.289 289 G HA3 0.825 4.786 3.960 0.001 0.000 0.289 289 G C -0.924 174.114 174.900 0.229 0.000 1.341 289 G CA -0.087 45.107 45.100 0.156 0.000 0.932 289 G HN 1.819 nan 8.290 nan 0.000 0.481 290 A N -1.060 121.928 122.820 0.280 0.000 2.488 290 A HA 0.906 5.227 4.320 0.001 0.000 0.298 290 A C -0.483 177.312 177.584 0.351 0.000 1.044 290 A CA 0.019 52.262 52.037 0.343 0.000 0.693 290 A CB 1.566 20.772 19.000 0.342 0.000 1.272 290 A HN 2.145 nan 8.150 nan 0.000 0.402 291 A N 1.231 124.187 122.820 0.227 0.000 2.355 291 A HA 0.779 5.099 4.320 0.001 0.000 0.317 291 A C -1.289 176.417 177.584 0.204 0.000 1.094 291 A CA -0.396 51.633 52.037 -0.014 0.000 0.764 291 A CB 0.736 19.512 19.000 -0.374 0.000 1.230 291 A HN 1.450 nan 8.150 nan 0.000 0.448 292 F N 2.654 122.662 119.950 0.096 0.000 2.444 292 F HA 0.680 5.207 4.527 0.001 0.000 0.342 292 F C -1.191 174.697 175.800 0.147 0.000 1.121 292 F CA -0.729 57.385 58.000 0.190 0.000 0.997 292 F CB 1.237 40.437 39.000 0.334 0.000 1.130 292 F HN 0.585 nan 8.300 nan 0.000 0.454 293 Y N 3.428 123.667 120.300 -0.102 0.000 2.504 293 Y HA 0.482 5.033 4.550 0.001 0.000 0.344 293 Y C -1.036 174.714 175.900 -0.249 0.000 1.023 293 Y CA -1.066 56.937 58.100 -0.161 0.000 1.020 293 Y CB 2.031 40.240 38.460 -0.418 0.000 1.282 293 Y HN 0.525 nan 8.280 nan 0.000 0.454 294 T N 6.896 121.018 114.554 -0.719 0.000 2.743 294 T HA 0.374 4.724 4.350 0.001 0.000 0.292 294 T C -0.646 173.448 174.700 -1.011 0.000 0.972 294 T CA -0.267 61.487 62.100 -0.576 0.000 0.967 294 T CB -0.358 68.386 68.868 -0.207 0.000 0.926 294 T HN 0.366 nan 8.240 nan 0.000 0.459 295 F N 2.405 122.029 119.950 -0.543 0.000 2.572 295 F HA 0.103 4.630 4.527 0.001 0.000 0.370 295 F C 1.795 177.476 175.800 -0.200 0.000 1.103 295 F CA 0.325 58.120 58.000 -0.342 0.000 1.286 295 F CB 0.704 39.606 39.000 -0.163 0.000 1.105 295 F HN 0.608 nan 8.300 nan 0.000 0.583 296 Q N 0.861 120.709 119.800 0.080 0.000 2.211 296 Q HA 0.161 4.501 4.340 0.001 0.000 0.242 296 Q C -0.331 175.694 176.000 0.043 0.000 0.825 296 Q CA 0.032 55.854 55.803 0.031 0.000 0.951 296 Q CB 1.057 29.780 28.738 -0.023 0.000 1.130 296 Q HN 0.552 nan 8.270 nan 0.000 0.496 297 Q N 0.920 120.834 119.800 0.190 0.000 2.372 297 Q HA 0.443 4.784 4.340 0.001 0.000 0.273 297 Q C -2.582 173.628 176.000 0.351 0.000 1.078 297 Q CA -1.884 53.980 55.803 0.103 0.000 0.806 297 Q CB 2.576 31.280 28.738 -0.057 0.000 1.332 297 Q HN -0.015 nan 8.270 nan 0.000 0.435 298 P HA 0.591 nan 4.420 nan 0.000 0.281 298 P C -0.044 177.490 177.300 0.390 0.000 1.281 298 P CA 0.169 63.470 63.100 0.336 0.000 0.811 298 P CB 1.201 33.060 31.700 0.266 0.000 1.154 299 G N -0.810 108.167 108.800 0.295 0.000 2.373 299 G HA2 -0.057 3.903 3.960 0.001 0.000 0.634 299 G HA3 -0.057 3.903 3.960 0.001 0.000 0.634 299 G C -1.022 174.015 174.900 0.229 0.000 1.267 299 G CA -0.741 44.481 45.100 0.203 0.000 1.008 299 G HN 0.497 nan 8.290 nan 0.000 0.497 300 I N 0.682 121.314 120.570 0.102 0.000 2.441 300 I HA 0.421 4.592 4.170 0.001 0.000 0.287 300 I C -0.330 175.843 176.117 0.093 0.000 1.049 300 I CA -0.216 61.135 61.300 0.085 0.000 1.381 300 I CB 0.578 38.524 38.000 -0.090 0.000 1.409 300 I HN 0.376 nan 8.210 nan 0.000 0.523 301 Y N 4.080 124.461 120.300 0.135 0.000 2.429 301 Y HA 0.644 5.194 4.550 0.001 0.000 0.342 301 Y C 0.319 176.368 175.900 0.249 0.000 1.004 301 Y CA -0.928 57.303 58.100 0.218 0.000 1.075 301 Y CB 1.913 40.579 38.460 0.343 0.000 1.214 301 Y HN 0.574 nan 8.280 nan 0.000 0.455 302 A N 2.577 125.628 122.820 0.386 0.000 2.312 302 A HA 0.586 4.907 4.320 0.001 0.000 0.326 302 A C -2.003 175.882 177.584 0.502 0.000 1.172 302 A CA -0.545 51.766 52.037 0.456 0.000 0.821 302 A CB 0.338 19.531 19.000 0.322 0.000 1.166 302 A HN 0.696 nan 8.150 nan 0.000 0.493 303 Y N 2.857 123.394 120.300 0.396 0.000 2.328 303 Y HA 0.529 5.079 4.550 0.001 0.000 0.333 303 Y C -0.436 175.683 175.900 0.364 0.000 0.958 303 Y CA -0.743 57.566 58.100 0.348 0.000 1.167 303 Y CB 1.580 40.298 38.460 0.430 0.000 1.151 303 Y HN 0.833 nan 8.280 nan 0.000 0.470 304 V N 3.083 122.933 119.914 -0.106 0.000 3.040 304 V HA 0.552 4.672 4.120 0.001 0.000 0.312 304 V C -0.832 175.200 176.094 -0.104 0.000 1.115 304 V CA -1.225 61.074 62.300 -0.002 0.000 0.998 304 V CB 1.944 33.734 31.823 -0.054 0.000 1.042 304 V HN 0.827 nan 8.190 nan 0.000 0.433 305 N N 1.683 120.397 118.700 0.024 0.000 2.420 305 N HA 0.086 4.827 4.740 0.001 0.000 0.262 305 N C 0.372 175.833 175.510 -0.082 0.000 1.144 305 N CA 0.168 53.190 53.050 -0.047 0.000 0.952 305 N CB 0.261 38.742 38.487 -0.010 0.000 1.081 305 N HN 0.963 nan 8.380 nan 0.000 0.480 306 H N 3.174 122.156 119.070 -0.148 0.000 2.592 306 H HA 0.053 4.609 4.556 0.001 0.000 0.291 306 H C -0.321 174.944 175.328 -0.105 0.000 1.052 306 H CA -0.016 55.945 56.048 -0.145 0.000 1.175 306 H CB -0.116 29.525 29.762 -0.202 0.000 1.378 306 H HN 0.521 nan 8.280 nan 0.000 0.576 307 N N 1.491 120.201 118.700 0.017 0.000 2.415 307 N HA -0.022 4.719 4.740 0.001 0.000 0.250 307 N C 1.059 176.514 175.510 -0.090 0.000 1.127 307 N CA -0.117 52.928 53.050 -0.008 0.000 0.945 307 N CB 0.355 38.839 38.487 -0.004 0.000 1.196 307 N HN 0.357 nan 8.380 nan 0.000 0.499 308 L N 3.809 124.957 121.223 -0.125 0.000 2.291 308 L HA -0.056 4.284 4.340 0.001 0.000 0.214 308 L C 1.909 178.701 176.870 -0.129 0.000 1.120 308 L CA 0.592 55.317 54.840 -0.192 0.000 0.799 308 L CB -0.084 41.839 42.059 -0.226 0.000 0.925 308 L HN 0.576 nan 8.230 nan 0.000 0.446 309 I N -0.159 120.357 120.570 -0.091 0.000 2.179 309 I HA -0.274 3.896 4.170 0.001 0.000 0.242 309 I C 2.372 178.430 176.117 -0.098 0.000 1.088 309 I CA 1.413 62.665 61.300 -0.081 0.000 1.357 309 I CB -0.299 37.666 38.000 -0.058 0.000 1.051 309 I HN 0.259 nan 8.210 nan 0.000 0.409 310 E N 1.198 121.338 120.200 -0.099 0.000 2.077 310 E HA -0.082 4.268 4.350 0.001 0.000 0.193 310 E C 1.311 177.812 176.600 -0.165 0.000 0.989 310 E CA 0.803 57.132 56.400 -0.119 0.000 0.800 310 E CB -0.107 29.535 29.700 -0.096 0.000 0.746 310 E HN 0.502 nan 8.360 nan 0.000 0.452 314 L N 0.163 121.309 121.223 -0.129 0.000 2.554 314 L HA 0.388 4.728 4.340 0.001 0.000 0.225 314 L C 1.311 178.101 176.870 -0.134 0.000 1.104 314 L CA 0.929 55.680 54.840 -0.148 0.000 0.866 314 L CB 0.519 42.489 42.059 -0.148 0.000 1.047 314 L HN 0.382 nan 8.230 nan 0.000 0.468 315 G N 0.103 108.802 108.800 -0.169 0.000 2.183 315 G HA2 -0.159 3.802 3.960 0.001 0.000 0.168 315 G HA3 -0.159 3.802 3.960 0.001 0.000 0.168 315 G C 0.386 175.052 174.900 -0.390 0.000 1.008 315 G CA -0.166 44.813 45.100 -0.202 0.000 0.677 315 G HN 0.292 nan 8.290 nan 0.000 0.498 316 A N 0.184 122.717 122.820 -0.478 0.000 3.118 316 A HA 0.849 5.169 4.320 0.001 0.000 0.256 316 A C 0.713 177.730 177.584 -0.944 0.000 1.667 316 A CA 1.111 52.584 52.037 -0.941 0.000 1.338 316 A CB -0.600 18.043 19.000 -0.594 0.000 1.127 316 A HN 2.019 nan 8.150 nan 0.000 0.634 317 A N 0.354 122.734 122.820 -0.733 0.000 2.455 317 A HA 0.840 5.160 4.320 0.001 0.000 0.300 317 A C -0.198 177.416 177.584 0.051 0.000 1.040 317 A CA 0.155 52.086 52.037 -0.178 0.000 0.697 317 A CB 1.177 20.110 19.000 -0.112 0.000 1.265 317 A HN 1.659 nan 8.150 nan 0.000 0.407 318 A N 1.460 124.508 122.820 0.380 0.000 2.387 318 A HA 0.879 5.200 4.320 0.001 0.000 0.303 318 A C -0.688 177.041 177.584 0.242 0.000 1.145 318 A CA -0.548 51.631 52.037 0.238 0.000 0.801 318 A CB 0.919 20.107 19.000 0.314 0.000 1.342 318 A HN 0.957 nan 8.150 nan 0.000 0.440 319 H N -1.108 117.988 119.070 0.043 0.000 2.569 319 H HA 0.582 5.138 4.556 0.001 0.000 0.357 319 H C -1.630 173.635 175.328 -0.106 0.000 1.153 319 H CA -0.395 55.697 56.048 0.075 0.000 1.193 319 H CB 1.843 31.638 29.762 0.054 0.000 1.602 319 H HN 0.518 nan 8.280 nan 0.000 0.523 320 F N 1.293 121.363 119.950 0.201 0.000 2.495 320 F HA 0.356 4.884 4.527 0.001 0.000 0.327 320 F C 0.008 175.849 175.800 0.069 0.000 1.103 320 F CA -0.809 57.212 58.000 0.034 0.000 0.949 320 F CB 1.612 40.589 39.000 -0.038 0.000 1.142 320 F HN 0.199 nan 8.300 nan 0.000 0.457 321 K N 3.120 123.604 120.400 0.141 0.000 2.339 321 K HA 0.599 4.920 4.320 0.001 0.000 0.264 321 K C -1.392 175.233 176.600 0.041 0.000 0.986 321 K CA -0.627 55.725 56.287 0.109 0.000 0.866 321 K CB 2.111 34.653 32.500 0.070 0.000 1.103 321 K HN 0.319 nan 8.250 nan 0.000 0.441 322 V N 2.873 122.821 119.914 0.056 0.000 2.448 322 V HA 0.221 4.342 4.120 0.001 0.000 0.295 322 V C 0.448 176.569 176.094 0.045 0.000 1.025 322 V CA -0.840 61.423 62.300 -0.061 0.000 0.859 322 V CB 1.557 33.257 31.823 -0.205 0.000 0.988 322 V HN 0.886 nan 8.190 nan 0.000 0.431 323 T N 1.586 116.152 114.554 0.019 0.000 2.874 323 T HA 0.864 5.215 4.350 0.001 0.000 0.281 323 T C 0.338 175.080 174.700 0.071 0.000 0.994 323 T CA 0.288 62.421 62.100 0.055 0.000 1.015 323 T CB 1.674 70.567 68.868 0.043 0.000 1.028 323 T HN 1.805 nan 8.240 nan 0.000 0.523 324 G N 0.137 108.989 108.800 0.086 0.000 2.331 324 G HA2 0.158 4.119 3.960 0.001 0.000 0.402 324 G HA3 0.158 4.119 3.960 0.001 0.000 0.402 324 G C -1.303 173.670 174.900 0.122 0.000 1.275 324 G CA -0.510 44.645 45.100 0.091 0.000 1.003 324 G HN 1.036 nan 8.290 nan 0.000 0.500 325 E N -0.063 120.205 120.200 0.113 0.000 2.216 325 E HA 0.374 4.725 4.350 0.001 0.000 0.279 325 E C -0.043 176.661 176.600 0.173 0.000 0.997 325 E CA -0.974 55.510 56.400 0.140 0.000 0.817 325 E CB 0.856 30.613 29.700 0.096 0.000 1.096 325 E HN 0.611 nan 8.360 nan 0.000 0.393 326 W N 5.276 126.609 121.300 0.054 0.000 2.223 326 W HA 0.032 4.693 4.660 0.001 0.000 0.334 326 W C -0.459 176.093 176.519 0.055 0.000 1.334 326 W CA -0.043 57.336 57.345 0.058 0.000 1.246 326 W CB 0.733 30.220 29.460 0.044 0.000 1.184 326 W HN 0.531 nan 8.180 nan 0.000 0.563 327 N N 4.717 122.953 118.700 -0.774 0.000 2.527 327 N HA 0.003 4.743 4.740 0.001 0.000 0.236 327 N C 0.388 175.618 175.510 -0.468 0.000 0.999 327 N CA 0.021 52.790 53.050 -0.468 0.000 0.935 327 N CB 0.449 38.728 38.487 -0.347 0.000 1.132 327 N HN 0.385 nan 8.380 nan 0.000 0.511 328 D N 1.591 121.961 120.400 -0.049 0.000 2.312 328 D HA -0.139 4.502 4.640 0.001 0.000 0.211 328 D C 0.775 177.120 176.300 0.075 0.000 0.964 328 D CA 0.686 54.782 54.000 0.161 0.000 0.877 328 D CB 0.435 41.377 40.800 0.237 0.000 0.924 328 D HN 0.627 nan 8.370 nan 0.000 0.515 329 D N 0.488 120.889 120.400 0.003 0.000 2.097 329 D HA -0.077 4.564 4.640 0.001 0.000 0.197 329 D C 2.312 178.607 176.300 -0.008 0.000 0.984 329 D CA 0.602 54.604 54.000 0.003 0.000 0.826 329 D CB -0.082 40.711 40.800 -0.012 0.000 0.973 329 D HN 0.142 nan 8.370 nan 0.000 0.460 330 L N -1.043 120.141 121.223 -0.065 0.000 2.056 330 L HA 0.022 4.363 4.340 0.001 0.000 0.207 330 L C 1.236 178.104 176.870 -0.003 0.000 1.078 330 L CA 0.607 55.410 54.840 -0.061 0.000 0.749 330 L CB -0.101 41.874 42.059 -0.141 0.000 0.901 330 L HN 0.184 nan 8.230 nan 0.000 0.433 331 M N -1.366 118.252 119.600 0.030 0.000 2.325 331 M HA 0.292 4.773 4.480 0.001 0.000 0.285 331 M C -1.465 175.070 176.300 0.393 0.000 1.119 331 M CA -0.119 55.303 55.300 0.203 0.000 0.959 331 M CB 2.328 35.095 32.600 0.280 0.000 1.737 331 M HN -0.261 nan 8.290 nan 0.000 0.486 332 T N 1.600 116.323 114.554 0.282 0.000 2.956 332 T HA 0.390 4.740 4.350 0.001 0.000 0.312 332 T C -1.372 173.409 174.700 0.135 0.000 1.151 332 T CA -0.338 61.915 62.100 0.254 0.000 1.024 332 T CB 1.866 70.850 68.868 0.194 0.000 1.140 332 T HN 0.656 nan 8.240 nan 0.000 0.473 333 S N 3.357 119.098 115.700 0.069 0.000 2.416 333 S HA 0.241 4.711 4.470 0.001 0.000 0.302 333 S C 1.499 176.114 174.600 0.025 0.000 1.120 333 S CA -0.632 57.582 58.200 0.024 0.000 1.067 333 S CB -0.240 62.942 63.200 -0.031 0.000 1.057 333 S HN 0.551 nan 8.310 nan 0.000 0.518 334 V N 5.127 125.061 119.914 0.034 0.000 2.358 334 V HA 0.022 4.142 4.120 0.001 0.000 0.246 334 V C 0.736 176.839 176.094 0.015 0.000 1.047 334 V CA 1.223 63.541 62.300 0.028 0.000 1.035 334 V CB -0.419 31.423 31.823 0.031 0.000 0.658 334 V HN 0.734 nan 8.190 nan 0.000 0.452 335 L N 0.039 121.268 121.223 0.010 0.000 2.441 335 L HA 0.768 5.109 4.340 0.001 0.000 0.270 335 L C -0.059 176.808 176.870 -0.004 0.000 0.973 335 L CA -0.480 54.362 54.840 0.003 0.000 0.842 335 L CB 1.061 43.122 42.059 0.004 0.000 1.239 335 L HN 0.041 nan 8.230 nan 0.000 0.406 336 A N 5.707 128.519 122.820 -0.013 0.000 2.425 336 A HA 0.576 4.897 4.320 0.001 0.000 0.242 336 A C -2.204 175.371 177.584 -0.016 0.000 1.077 336 A CA -0.908 51.116 52.037 -0.021 0.000 0.781 336 A CB -0.774 18.208 19.000 -0.030 0.000 1.020 336 A HN 0.671 nan 8.150 nan 0.000 0.494 337 P HA 0.072 nan 4.420 nan 0.000 0.257 337 P C -0.416 176.876 177.300 -0.013 0.000 1.162 337 P CA 0.966 64.058 63.100 -0.014 0.000 0.762 337 P CB 0.185 31.875 31.700 -0.017 0.000 0.753 338 S N 1.562 117.257 115.700 -0.009 0.000 2.550 338 S HA 0.745 5.216 4.470 0.001 0.000 0.270 338 S C -0.064 174.533 174.600 -0.006 0.000 1.145 338 S CA -0.811 57.385 58.200 -0.008 0.000 0.852 338 S CB 1.595 64.791 63.200 -0.007 0.000 1.119 338 S HN 0.433 nan 8.310 nan 0.000 0.465 339 G N 0.000 108.797 108.800 -0.005 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 45.097 45.100 -0.004 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925