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 2hdh_1_B DATA FIRST_RESID 12 DATA SEQUENCE KIIVKHVTVI GGGLXGAGIA QVAAATGHTV VLVDQTEDIL AKSKKGIEES DATA SEQUENCE LRKVAKKKFA ENPKAGDEFV AKTLSTIATS TDAASVVHST DLVVEAIVEN DATA SEQUENCE LKVKNELFKR LDKRAAEHTI FASNTSSLQI TSIANATTRQ DRFAGLHFFN DATA SEQUENCE PVPVXKLVEV IKTPXTSQKT FESLVDFSKA LGKHPVSCKD TPGFIVNRLL DATA SEQUENCE VPYLXEAIRL YERGDASKED IDTAXKLGAG YPXGPFELLD YVGLDTTKFI DATA SEQUENCE VDGWHEXDAE NPLHQPSPSL NKLVAENKFG KKTGEGFYKY K 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.622 176.600 0.036 0.000 0.988 12 K CA 0.000 56.307 56.287 0.033 0.000 0.838 12 K CB 0.000 32.523 32.500 0.038 0.000 1.064 13 I N 4.496 125.095 120.570 0.049 0.000 2.347 13 I HA 0.228 4.398 4.170 -0.000 0.000 0.294 13 I C -0.722 175.437 176.117 0.070 0.000 1.090 13 I CA -0.330 61.010 61.300 0.065 0.000 1.314 13 I CB 0.057 38.112 38.000 0.092 0.000 1.423 13 I HN 0.439 nan 8.210 nan 0.000 0.503 14 I N 8.449 129.061 120.570 0.070 0.000 2.291 14 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 14 I C 0.087 176.266 176.117 0.103 0.000 1.050 14 I CA -0.710 60.641 61.300 0.086 0.000 1.245 14 I CB 1.031 39.074 38.000 0.071 0.000 1.405 14 I HN 0.285 nan 8.210 nan 0.000 0.478 15 V N 8.118 128.093 119.914 0.101 0.000 2.509 15 V HA -0.056 4.064 4.120 -0.000 0.000 0.297 15 V C 1.001 177.209 176.094 0.190 0.000 1.014 15 V CA 0.914 63.245 62.300 0.053 0.000 1.127 15 V CB 0.135 31.827 31.823 -0.218 0.000 0.925 15 V HN 0.817 nan 8.190 nan 0.000 0.480 16 K N 1.891 122.391 120.400 0.168 0.000 2.567 16 K HA 0.163 4.483 4.320 -0.000 0.000 0.199 16 K C 0.483 177.194 176.600 0.185 0.000 1.412 16 K CA -0.360 56.043 56.287 0.194 0.000 1.020 16 K CB 0.530 33.101 32.500 0.119 0.000 1.487 16 K HN 0.667 nan 8.250 nan 0.000 0.531 17 H N 1.869 120.990 119.070 0.085 0.000 2.556 17 H HA 0.362 4.918 4.556 -0.000 0.000 0.310 17 H C -1.405 173.930 175.328 0.011 0.000 1.057 17 H CA -0.212 55.873 56.048 0.061 0.000 1.264 17 H CB 0.732 30.529 29.762 0.057 0.000 1.404 17 H HN -0.211 nan 8.280 nan 0.000 0.462 18 V N 5.034 124.804 119.914 -0.239 0.000 2.555 18 V HA 0.237 4.357 4.120 -0.000 0.000 0.302 18 V C 0.151 176.159 176.094 -0.145 0.000 1.038 18 V CA -0.758 61.454 62.300 -0.146 0.000 0.887 18 V CB 1.991 33.729 31.823 -0.142 0.000 0.991 18 V HN 0.816 nan 8.190 nan 0.000 0.434 19 T N 3.931 118.454 114.554 -0.052 0.000 2.788 19 T HA 0.476 4.826 4.350 -0.000 0.000 0.296 19 T C -0.351 174.303 174.700 -0.077 0.000 1.009 19 T CA -0.287 61.789 62.100 -0.040 0.000 0.949 19 T CB 1.192 70.061 68.868 0.003 0.000 0.946 19 T HN 0.356 nan 8.240 nan 0.000 0.453 20 V N 5.718 125.584 119.914 -0.081 0.000 2.350 20 V HA 0.411 4.531 4.120 -0.000 0.000 0.276 20 V C 0.122 176.161 176.094 -0.093 0.000 1.028 20 V CA -0.739 61.509 62.300 -0.087 0.000 0.860 20 V CB 0.894 32.661 31.823 -0.092 0.000 0.990 20 V HN 0.815 nan 8.190 nan 0.000 0.453 21 I N 4.918 125.424 120.570 -0.107 0.000 2.291 21 I HA 0.681 4.850 4.170 -0.000 0.000 0.290 21 I C 0.727 176.791 176.117 -0.088 0.000 1.050 21 I CA 0.018 61.248 61.300 -0.115 0.000 1.245 21 I CB 1.063 38.956 38.000 -0.178 0.000 1.405 21 I HN 0.849 nan 8.210 nan 0.000 0.478 22 G N 3.561 112.315 108.800 -0.078 0.000 3.305 22 G HA2 0.023 3.983 3.960 -0.000 0.000 0.649 22 G HA3 0.023 3.983 3.960 -0.000 0.000 0.649 22 G C 0.017 174.876 174.900 -0.068 0.000 1.255 22 G CA -0.551 44.509 45.100 -0.066 0.000 1.137 22 G HN 0.875 nan 8.290 nan 0.000 0.535 23 G N 0.611 109.374 108.800 -0.062 0.000 3.591 23 G HA2 0.607 4.566 3.960 -0.000 0.000 0.282 23 G HA3 0.607 4.566 3.960 -0.000 0.000 0.282 23 G C 1.002 175.867 174.900 -0.059 0.000 1.238 23 G CA 0.958 46.020 45.100 -0.062 0.000 0.993 23 G HN 1.174 nan 8.290 nan 0.000 0.542 24 G N 0.046 108.810 108.800 -0.060 0.000 2.504 24 G HA2 0.410 4.370 3.960 -0.000 0.000 0.257 24 G HA3 0.410 4.370 3.960 -0.000 0.000 0.257 24 G C 0.362 175.225 174.900 -0.062 0.000 1.451 24 G CA -0.605 44.461 45.100 -0.057 0.000 1.059 24 G HN 0.345 nan 8.290 nan 0.000 0.550 28 A N 1.057 123.813 122.820 -0.107 0.000 1.940 28 A HA 0.259 4.579 4.320 -0.000 0.000 0.219 28 A C 2.582 180.101 177.584 -0.107 0.000 1.176 28 A CA 2.780 54.761 52.037 -0.093 0.000 0.631 28 A CB -1.015 17.942 19.000 -0.071 0.000 0.814 28 A HN 1.187 nan 8.150 nan 0.000 0.446 29 G N -0.108 108.618 108.800 -0.123 0.000 2.402 29 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 29 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 29 G C 1.520 176.301 174.900 -0.199 0.000 1.162 29 G CA 1.012 46.035 45.100 -0.129 0.000 0.777 29 G HN 0.482 nan 8.290 nan 0.000 0.539 30 I N 1.426 121.814 120.570 -0.303 0.000 2.179 30 I HA -0.186 3.983 4.170 -0.000 0.000 0.242 30 I C 3.329 179.306 176.117 -0.233 0.000 1.088 30 I CA 1.036 62.078 61.300 -0.429 0.000 1.357 30 I CB -0.355 37.326 38.000 -0.532 0.000 1.051 30 I HN 0.239 nan 8.210 nan 0.000 0.409 31 A N 0.327 123.048 122.820 -0.165 0.000 1.883 31 A HA -0.317 4.002 4.320 -0.000 0.000 0.217 31 A C 2.346 179.878 177.584 -0.087 0.000 1.186 31 A CA 2.186 54.158 52.037 -0.108 0.000 0.624 31 A CB -0.856 18.087 19.000 -0.095 0.000 0.822 31 A HN 0.564 nan 8.150 nan 0.000 0.444 32 Q N -0.289 119.457 119.800 -0.090 0.000 2.050 32 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 32 Q C 1.903 177.874 176.000 -0.047 0.000 0.980 32 Q CA 2.131 57.893 55.803 -0.068 0.000 0.840 32 Q CB -0.226 28.476 28.738 -0.059 0.000 0.898 32 Q HN 0.395 nan 8.270 nan 0.000 0.424 33 V N 1.080 120.956 119.914 -0.062 0.000 2.427 33 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 33 V C 2.371 178.453 176.094 -0.021 0.000 1.051 33 V CA 1.599 63.878 62.300 -0.035 0.000 1.048 33 V CB -0.997 30.788 31.823 -0.063 0.000 0.666 33 V HN 0.520 nan 8.190 nan 0.000 0.456 34 A N 0.221 123.011 122.820 -0.050 0.000 1.855 34 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 34 A C 2.449 180.124 177.584 0.151 0.000 1.191 34 A CA 2.005 54.036 52.037 -0.011 0.000 0.613 34 A CB -0.850 18.144 19.000 -0.010 0.000 0.829 34 A HN 0.539 nan 8.150 nan 0.000 0.442 35 A N -0.107 122.747 122.820 0.057 0.000 1.902 35 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 35 A C 2.505 180.109 177.584 0.034 0.000 1.181 35 A CA 2.165 54.224 52.037 0.037 0.000 0.623 35 A CB -1.079 17.901 19.000 -0.033 0.000 0.818 35 A HN 1.121 nan 8.150 nan 0.000 0.443 36 A N -0.319 122.515 122.820 0.023 0.000 1.978 36 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 36 A C 2.089 179.749 177.584 0.127 0.000 1.170 36 A CA 2.181 54.248 52.037 0.050 0.000 0.636 36 A CB -1.180 17.870 19.000 0.085 0.000 0.810 36 A HN 0.825 nan 8.150 nan 0.000 0.448 37 T N -4.213 110.435 114.554 0.155 0.000 3.278 37 T HA 0.443 4.793 4.350 -0.000 0.000 0.251 37 T C 1.115 175.888 174.700 0.122 0.000 1.039 37 T CA 0.834 63.041 62.100 0.177 0.000 0.935 37 T CB -0.127 68.871 68.868 0.217 0.000 1.034 37 T HN 1.664 nan 8.240 nan 0.000 0.575 38 G N 1.186 110.035 108.800 0.082 0.000 2.143 38 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.249 38 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.249 38 G C -0.260 174.570 174.900 -0.117 0.000 0.981 38 G CA -0.119 44.961 45.100 -0.033 0.000 0.665 38 G HN 0.747 nan 8.290 nan 0.000 0.528 39 H N 0.146 119.249 119.070 0.054 0.000 2.483 39 H HA 0.637 5.193 4.556 -0.000 0.000 0.338 39 H C 0.475 175.798 175.328 -0.008 0.000 1.152 39 H CA 0.268 56.351 56.048 0.059 0.000 1.264 39 H CB 1.106 30.950 29.762 0.137 0.000 1.510 39 H HN 0.097 nan 8.280 nan 0.000 0.530 40 T N 2.536 117.126 114.554 0.061 0.000 2.780 40 T HA 0.383 4.733 4.350 -0.000 0.000 0.294 40 T C -0.256 174.320 174.700 -0.206 0.000 0.949 40 T CA -0.542 61.520 62.100 -0.062 0.000 1.074 40 T CB 0.230 69.069 68.868 -0.049 0.000 0.910 40 T HN 0.193 nan 8.240 nan 0.000 0.501 41 V N 4.014 123.829 119.914 -0.164 0.000 2.604 41 V HA 0.515 4.634 4.120 -0.000 0.000 0.305 41 V C -0.380 175.623 176.094 -0.152 0.000 1.043 41 V CA -0.803 61.389 62.300 -0.180 0.000 0.888 41 V CB 2.186 33.956 31.823 -0.088 0.000 0.995 41 V HN 0.671 nan 8.190 nan 0.000 0.429 42 V N 5.525 125.353 119.914 -0.143 0.000 2.349 42 V HA 0.397 4.517 4.120 -0.000 0.000 0.284 42 V C -0.491 175.571 176.094 -0.054 0.000 1.014 42 V CA -0.501 61.766 62.300 -0.054 0.000 0.826 42 V CB 1.510 33.353 31.823 0.034 0.000 1.009 42 V HN 0.666 nan 8.190 nan 0.000 0.431 43 L N 7.308 128.499 121.223 -0.054 0.000 2.265 43 L HA 0.631 4.971 4.340 -0.000 0.000 0.288 43 L C -0.311 176.528 176.870 -0.052 0.000 1.058 43 L CA 0.408 55.212 54.840 -0.060 0.000 0.809 43 L CB 1.349 43.371 42.059 -0.062 0.000 1.179 43 L HN 0.426 nan 8.230 nan 0.000 0.429 44 V N 5.316 125.194 119.914 -0.061 0.000 2.513 44 V HA 0.637 4.757 4.120 -0.000 0.000 0.299 44 V C -0.296 175.760 176.094 -0.063 0.000 1.035 44 V CA -0.595 61.669 62.300 -0.059 0.000 0.889 44 V CB 1.617 33.398 31.823 -0.071 0.000 0.988 44 V HN 0.846 nan 8.190 nan 0.000 0.440 45 D N 1.318 121.686 120.400 -0.054 0.000 2.759 45 D HA 0.281 4.921 4.640 -0.000 0.000 0.321 45 D C 0.329 176.602 176.300 -0.045 0.000 1.267 45 D CA -0.452 53.517 54.000 -0.052 0.000 0.933 45 D CB 2.225 42.996 40.800 -0.048 0.000 1.431 45 D HN 0.476 nan 8.370 nan 0.000 0.504 46 Q N -0.532 119.243 119.800 -0.041 0.000 2.172 46 Q HA 0.066 4.406 4.340 -0.000 0.000 0.200 46 Q C 0.656 176.639 176.000 -0.029 0.000 0.964 46 Q CA 0.906 56.688 55.803 -0.035 0.000 0.855 46 Q CB 0.337 29.055 28.738 -0.033 0.000 0.918 46 Q HN 0.280 nan 8.270 nan 0.000 0.444 47 T N -1.213 113.324 114.554 -0.029 0.000 2.883 47 T HA 0.127 4.477 4.350 -0.000 0.000 0.296 47 T C 0.097 174.781 174.700 -0.025 0.000 1.117 47 T CA -0.693 61.392 62.100 -0.025 0.000 1.006 47 T CB 1.645 70.499 68.868 -0.023 0.000 1.191 47 T HN -0.123 nan 8.240 nan 0.000 0.508 48 E N 1.172 121.359 120.200 -0.022 0.000 2.150 48 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 48 E C 1.224 177.810 176.600 -0.023 0.000 0.985 48 E CA 1.190 57.577 56.400 -0.022 0.000 0.814 48 E CB 0.023 29.711 29.700 -0.019 0.000 0.752 48 E HN 0.580 nan 8.360 nan 0.000 0.466 49 D N 0.711 121.098 120.400 -0.021 0.000 2.084 49 D HA -0.078 4.562 4.640 -0.000 0.000 0.196 49 D C 2.158 178.443 176.300 -0.024 0.000 0.985 49 D CA 0.620 54.608 54.000 -0.021 0.000 0.826 49 D CB -0.315 40.473 40.800 -0.019 0.000 0.978 49 D HN 0.169 nan 8.370 nan 0.000 0.456 50 I N 0.583 121.138 120.570 -0.026 0.000 2.208 50 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 50 I C 2.380 178.478 176.117 -0.032 0.000 1.097 50 I CA 0.787 62.069 61.300 -0.029 0.000 1.363 50 I CB -0.180 37.801 38.000 -0.031 0.000 1.051 50 I HN -0.000 nan 8.210 nan 0.000 0.413 51 L N 0.365 121.568 121.223 -0.032 0.000 2.017 51 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 51 L C 2.873 179.724 176.870 -0.033 0.000 1.073 51 L CA 1.374 56.193 54.840 -0.034 0.000 0.745 51 L CB -0.746 41.293 42.059 -0.033 0.000 0.894 51 L HN 0.242 nan 8.230 nan 0.000 0.432 52 A N -0.136 122.666 122.820 -0.029 0.000 1.908 52 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 52 A C 2.316 179.884 177.584 -0.028 0.000 1.181 52 A CA 1.516 53.537 52.037 -0.027 0.000 0.627 52 A CB -0.278 18.708 19.000 -0.023 0.000 0.818 52 A HN 0.218 nan 8.150 nan 0.000 0.445 53 K N 0.259 120.643 120.400 -0.027 0.000 2.057 53 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 53 K C 2.280 178.862 176.600 -0.030 0.000 1.050 53 K CA 1.436 57.708 56.287 -0.026 0.000 0.935 53 K CB -0.818 31.667 32.500 -0.024 0.000 0.715 53 K HN 0.451 nan 8.250 nan 0.000 0.439 54 S N 1.417 117.096 115.700 -0.034 0.000 2.359 54 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 54 S C 1.991 176.566 174.600 -0.042 0.000 1.035 54 S CA 1.387 59.563 58.200 -0.040 0.000 1.018 54 S CB -0.099 63.074 63.200 -0.045 0.000 0.876 54 S HN 0.332 nan 8.310 nan 0.000 0.448 55 K N 1.187 121.562 120.400 -0.041 0.000 2.217 55 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 55 K C 2.163 178.738 176.600 -0.041 0.000 1.051 55 K CA 0.931 57.191 56.287 -0.044 0.000 0.952 55 K CB -0.034 32.440 32.500 -0.043 0.000 0.736 55 K HN 0.165 nan 8.250 nan 0.000 0.453 56 K N -0.387 119.992 120.400 -0.035 0.000 2.097 56 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 56 K C 1.936 178.519 176.600 -0.028 0.000 1.050 56 K CA 1.454 57.723 56.287 -0.030 0.000 0.938 56 K CB -0.161 32.324 32.500 -0.025 0.000 0.718 56 K HN 0.272 nan 8.250 nan 0.000 0.442 57 G N 1.013 109.796 108.800 -0.028 0.000 2.422 57 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 57 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 57 G C 1.449 176.333 174.900 -0.027 0.000 1.140 57 G CA 0.523 45.609 45.100 -0.024 0.000 0.775 57 G HN 0.218 nan 8.290 nan 0.000 0.545 58 I N 0.431 120.979 120.570 -0.037 0.000 2.226 58 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 58 I C 2.648 178.739 176.117 -0.044 0.000 1.100 58 I CA 1.487 62.761 61.300 -0.043 0.000 1.374 58 I CB -0.192 37.775 38.000 -0.056 0.000 1.057 58 I HN 0.310 nan 8.210 nan 0.000 0.413 59 E N 1.384 121.556 120.200 -0.047 0.000 2.051 59 E HA -0.249 4.100 4.350 -0.000 0.000 0.192 59 E C 1.990 178.571 176.600 -0.032 0.000 0.991 59 E CA 1.386 57.756 56.400 -0.050 0.000 0.799 59 E CB 0.035 29.707 29.700 -0.048 0.000 0.748 59 E HN 0.494 nan 8.360 nan 0.000 0.449 60 E N 0.186 120.373 120.200 -0.021 0.000 2.110 60 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 60 E C 2.162 178.763 176.600 0.002 0.000 0.988 60 E CA 1.111 57.506 56.400 -0.008 0.000 0.804 60 E CB -0.135 29.561 29.700 -0.006 0.000 0.745 60 E HN 0.136 nan 8.360 nan 0.000 0.458 61 S N 0.720 116.420 115.700 0.001 0.000 2.355 61 S HA -0.106 4.364 4.470 -0.000 0.000 0.222 61 S C 2.040 176.658 174.600 0.029 0.000 1.031 61 S CA 0.731 58.940 58.200 0.015 0.000 0.993 61 S CB -0.158 63.047 63.200 0.009 0.000 0.859 61 S HN 0.159 nan 8.310 nan 0.000 0.453 62 L N 0.780 122.011 121.223 0.012 0.000 2.083 62 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 62 L C 2.956 179.858 176.870 0.054 0.000 1.083 62 L CA 1.374 56.231 54.840 0.029 0.000 0.752 62 L CB -0.451 41.572 42.059 -0.059 0.000 0.899 62 L HN 0.282 nan 8.230 nan 0.000 0.433 63 R N -0.036 120.475 120.500 0.019 0.000 2.092 63 R HA -0.168 4.172 4.340 -0.000 0.000 0.231 63 R C 2.318 178.644 176.300 0.044 0.000 1.119 63 R CA 1.130 57.243 56.100 0.022 0.000 0.970 63 R CB -0.225 30.077 30.300 0.002 0.000 0.864 63 R HN 0.271 nan 8.270 nan 0.000 0.440 64 K N 0.864 121.290 120.400 0.043 0.000 2.063 64 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 64 K C 1.893 178.535 176.600 0.070 0.000 1.048 64 K CA 1.464 57.780 56.287 0.049 0.000 0.928 64 K CB 0.060 32.585 32.500 0.042 0.000 0.713 64 K HN -0.010 nan 8.250 nan 0.000 0.442 65 V N 1.113 121.081 119.914 0.089 0.000 2.307 65 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 65 V C 2.449 178.634 176.094 0.150 0.000 1.045 65 V CA 1.854 64.224 62.300 0.116 0.000 1.024 65 V CB -0.698 31.211 31.823 0.144 0.000 0.651 65 V HN 0.498 nan 8.190 nan 0.000 0.449 66 A N -0.205 122.709 122.820 0.156 0.000 1.883 66 A HA -0.239 4.080 4.320 -0.000 0.000 0.217 66 A C 2.186 179.879 177.584 0.181 0.000 1.186 66 A CA 1.766 53.890 52.037 0.146 0.000 0.624 66 A CB -0.510 18.497 19.000 0.010 0.000 0.822 66 A HN 0.390 nan 8.150 nan 0.000 0.444 67 K N 0.063 120.529 120.400 0.111 0.000 2.362 67 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 67 K C 1.607 178.271 176.600 0.106 0.000 1.045 67 K CA 1.524 57.870 56.287 0.097 0.000 0.936 67 K CB -0.177 32.361 32.500 0.062 0.000 0.747 67 K HN 0.654 nan 8.250 nan 0.000 0.467 68 K N 0.175 120.646 120.400 0.119 0.000 2.161 68 K HA 0.068 4.388 4.320 -0.000 0.000 0.205 68 K C 1.883 178.531 176.600 0.080 0.000 1.035 68 K CA 0.356 56.694 56.287 0.085 0.000 0.970 68 K CB 0.066 32.607 32.500 0.067 0.000 0.866 68 K HN -0.065 nan 8.250 nan 0.000 0.461 69 K N 0.252 120.724 120.400 0.120 0.000 2.439 69 K HA 0.005 4.325 4.320 -0.000 0.000 0.197 69 K C 0.263 176.759 176.600 -0.173 0.000 1.041 69 K CA 0.825 57.102 56.287 -0.017 0.000 0.970 69 K CB 0.167 32.644 32.500 -0.038 0.000 0.773 69 K HN 0.044 nan 8.250 nan 0.000 0.479 70 F N -0.553 119.374 119.950 -0.038 0.000 2.850 70 F HA 0.312 4.839 4.527 -0.000 0.000 0.329 70 F C 1.311 177.105 175.800 -0.009 0.000 1.182 70 F CA -0.721 57.262 58.000 -0.027 0.000 1.270 70 F CB 0.186 39.175 39.000 -0.017 0.000 0.979 70 F HN -0.118 nan 8.300 nan 0.000 0.506 71 A N -0.241 122.640 122.820 0.102 0.000 1.902 71 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 71 A C 1.980 179.594 177.584 0.049 0.000 1.181 71 A CA 1.466 53.544 52.037 0.069 0.000 0.623 71 A CB -0.204 18.818 19.000 0.036 0.000 0.818 71 A HN 0.174 nan 8.150 nan 0.000 0.443 72 E N -0.042 120.167 120.200 0.015 0.000 2.485 72 E HA 0.001 4.351 4.350 -0.000 0.000 0.194 72 E C -0.309 176.304 176.600 0.023 0.000 1.098 72 E CA 0.263 56.665 56.400 0.004 0.000 0.878 72 E CB -0.331 29.352 29.700 -0.029 0.000 0.939 72 E HN 0.536 nan 8.360 nan 0.000 0.503 73 N N -0.279 118.464 118.700 0.071 0.000 3.506 73 N HA 0.021 4.761 4.740 -0.000 0.000 0.174 73 N C -2.326 173.289 175.510 0.175 0.000 1.488 73 N CA -0.739 52.374 53.050 0.105 0.000 0.834 73 N CB 0.739 39.284 38.487 0.097 0.000 1.677 73 N HN -0.212 nan 8.380 nan 0.000 0.654 74 P HA -0.224 nan 4.420 nan 0.000 0.218 74 P C 1.240 178.586 177.300 0.076 0.000 1.148 74 P CA 1.031 64.190 63.100 0.100 0.000 0.822 74 P CB 0.678 32.415 31.700 0.062 0.000 0.784 75 K N 0.594 121.040 120.400 0.077 0.000 1.991 75 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 75 K C 2.241 178.878 176.600 0.061 0.000 1.049 75 K CA 1.903 58.224 56.287 0.057 0.000 0.932 75 K CB -0.782 31.752 32.500 0.058 0.000 0.717 75 K HN -0.043 nan 8.250 nan 0.000 0.441 76 A N 0.888 123.789 122.820 0.136 0.000 1.892 76 A HA -0.138 4.181 4.320 -0.000 0.000 0.218 76 A C 2.437 179.955 177.584 -0.110 0.000 1.188 76 A CA 2.247 54.389 52.037 0.176 0.000 0.631 76 A CB -1.584 17.686 19.000 0.450 0.000 0.822 76 A HN 0.645 nan 8.150 nan 0.000 0.447 77 G N -0.188 108.472 108.800 -0.234 0.000 2.529 77 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 77 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 77 G C 1.214 175.926 174.900 -0.314 0.000 1.177 77 G CA 1.302 45.976 45.100 -0.709 0.000 0.773 77 G HN 0.533 nan 8.290 nan 0.000 0.573 78 D N 0.507 120.830 120.400 -0.129 0.000 2.178 78 D HA -0.047 4.593 4.640 -0.000 0.000 0.202 78 D C 2.440 178.697 176.300 -0.071 0.000 0.974 78 D CA 0.864 54.817 54.000 -0.078 0.000 0.841 78 D CB -0.132 40.645 40.800 -0.038 0.000 0.953 78 D HN 0.510 nan 8.370 nan 0.000 0.478 79 E N 0.134 120.306 120.200 -0.047 0.000 2.072 79 E HA -0.155 4.194 4.350 -0.000 0.000 0.191 79 E C 1.947 178.535 176.600 -0.021 0.000 0.985 79 E CA 0.430 56.819 56.400 -0.017 0.000 0.801 79 E CB -0.211 29.504 29.700 0.026 0.000 0.750 79 E HN 0.204 nan 8.360 nan 0.000 0.452 80 F N 1.701 121.530 119.950 -0.201 0.000 2.069 80 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 80 F C 2.121 177.829 175.800 -0.154 0.000 1.113 80 F CA 1.201 59.080 58.000 -0.201 0.000 1.214 80 F CB -0.460 38.290 39.000 -0.418 0.000 0.978 80 F HN -0.218 nan 8.300 nan 0.000 0.474 81 V N 0.652 120.374 119.914 -0.319 0.000 2.295 81 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 81 V C 2.793 178.730 176.094 -0.262 0.000 1.049 81 V CA 1.886 63.982 62.300 -0.341 0.000 1.024 81 V CB -1.642 30.085 31.823 -0.158 0.000 0.648 81 V HN 0.508 nan 8.190 nan 0.000 0.447 82 A N -0.181 122.537 122.820 -0.169 0.000 1.902 82 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 82 A C 2.339 179.844 177.584 -0.131 0.000 1.181 82 A CA 2.314 54.279 52.037 -0.120 0.000 0.623 82 A CB -0.502 18.453 19.000 -0.076 0.000 0.818 82 A HN 0.559 nan 8.150 nan 0.000 0.443 83 K N -0.965 119.346 120.400 -0.148 0.000 1.985 83 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 83 K C 2.041 178.542 176.600 -0.165 0.000 1.047 83 K CA 1.980 58.191 56.287 -0.126 0.000 0.932 83 K CB -0.505 31.941 32.500 -0.091 0.000 0.716 83 K HN 0.388 nan 8.250 nan 0.000 0.439 84 T N 1.790 116.168 114.554 -0.294 0.000 2.720 84 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 84 T C 1.650 176.236 174.700 -0.190 0.000 1.037 84 T CA 1.289 63.218 62.100 -0.284 0.000 1.144 84 T CB -0.160 68.405 68.868 -0.505 0.000 0.864 84 T HN 0.147 nan 8.240 nan 0.000 0.444 85 L N 1.679 122.789 121.223 -0.188 0.000 2.217 85 L HA 0.046 4.386 4.340 -0.000 0.000 0.211 85 L C 2.470 179.284 176.870 -0.092 0.000 1.107 85 L CA 1.435 56.198 54.840 -0.128 0.000 0.783 85 L CB -0.622 41.365 42.059 -0.122 0.000 0.919 85 L HN 0.304 nan 8.230 nan 0.000 0.442 86 S N -2.684 112.963 115.700 -0.089 0.000 2.489 86 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 86 S C 1.575 176.145 174.600 -0.050 0.000 0.995 86 S CA 0.763 58.926 58.200 -0.061 0.000 0.934 86 S CB -1.000 62.168 63.200 -0.053 0.000 0.771 86 S HN 0.584 nan 8.310 nan 0.000 0.522 87 T N -0.251 114.268 114.554 -0.058 0.000 3.206 87 T HA 0.470 4.820 4.350 -0.000 0.000 0.253 87 T C 0.188 174.859 174.700 -0.048 0.000 1.042 87 T CA -0.481 61.594 62.100 -0.042 0.000 0.931 87 T CB -0.692 68.155 68.868 -0.035 0.000 1.029 87 T HN 0.419 nan 8.240 nan 0.000 0.564 88 I N 1.891 122.429 120.570 -0.054 0.000 2.410 88 I HA 0.643 4.813 4.170 -0.000 0.000 0.286 88 I C 0.179 176.268 176.117 -0.045 0.000 1.009 88 I CA -1.178 60.088 61.300 -0.056 0.000 1.111 88 I CB 1.578 39.540 38.000 -0.063 0.000 1.262 88 I HN 0.221 nan 8.210 nan 0.000 0.443 89 A N 4.477 127.274 122.820 -0.039 0.000 2.281 89 A HA 0.919 5.239 4.320 -0.000 0.000 0.329 89 A C -0.029 177.539 177.584 -0.027 0.000 1.122 89 A CA -0.420 51.603 52.037 -0.024 0.000 0.850 89 A CB 1.372 20.371 19.000 -0.002 0.000 1.207 89 A HN 0.677 nan 8.150 nan 0.000 0.495 90 T N -1.948 112.593 114.554 -0.022 0.000 2.916 90 T HA 0.795 5.145 4.350 -0.000 0.000 0.292 90 T C -0.351 174.338 174.700 -0.019 0.000 1.064 90 T CA -0.271 61.813 62.100 -0.026 0.000 1.011 90 T CB 1.548 70.398 68.868 -0.030 0.000 1.152 90 T HN 1.684 nan 8.240 nan 0.000 0.510 91 S N -0.570 115.116 115.700 -0.023 0.000 2.565 91 S HA 0.513 4.983 4.470 -0.000 0.000 0.274 91 S C 0.309 174.893 174.600 -0.026 0.000 1.144 91 S CA -0.036 58.152 58.200 -0.019 0.000 0.849 91 S CB 1.220 64.413 63.200 -0.011 0.000 1.103 91 S HN 1.323 nan 8.310 nan 0.000 0.455 92 T N -0.679 113.860 114.554 -0.024 0.000 3.054 92 T HA 0.328 4.678 4.350 -0.000 0.000 0.255 92 T C -0.147 174.536 174.700 -0.028 0.000 1.035 92 T CA 0.191 62.274 62.100 -0.028 0.000 0.941 92 T CB -0.204 68.650 68.868 -0.024 0.000 1.026 92 T HN 0.452 nan 8.240 nan 0.000 0.533 93 D N 0.701 121.087 120.400 -0.023 0.000 2.408 93 D HA 0.672 5.312 4.640 -0.000 0.000 0.261 93 D C 1.191 177.480 176.300 -0.018 0.000 1.190 93 D CA -0.327 53.662 54.000 -0.019 0.000 0.910 93 D CB 1.059 41.855 40.800 -0.006 0.000 1.097 93 D HN 0.077 nan 8.370 nan 0.000 0.522 94 A N 3.388 126.182 122.820 -0.044 0.000 1.940 94 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 94 A C 2.242 179.808 177.584 -0.031 0.000 1.176 94 A CA 1.860 53.861 52.037 -0.061 0.000 0.631 94 A CB -0.708 18.215 19.000 -0.127 0.000 0.814 94 A HN 0.648 nan 8.150 nan 0.000 0.446 95 A N 0.389 123.196 122.820 -0.021 0.000 1.948 95 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 95 A C 2.445 180.101 177.584 0.119 0.000 1.177 95 A CA 2.564 54.606 52.037 0.008 0.000 0.636 95 A CB -0.998 18.010 19.000 0.012 0.000 0.815 95 A HN 1.126 nan 8.150 nan 0.000 0.449 96 S N -1.213 114.568 115.700 0.136 0.000 2.522 96 S HA 0.061 4.531 4.470 -0.000 0.000 0.227 96 S C 1.365 176.067 174.600 0.171 0.000 0.986 96 S CA 1.029 59.337 58.200 0.180 0.000 0.929 96 S CB -0.069 63.159 63.200 0.046 0.000 0.769 96 S HN 0.254 nan 8.310 nan 0.000 0.529 97 V N 1.712 121.709 119.914 0.138 0.000 3.125 97 V HA 0.072 4.191 4.120 -0.000 0.000 0.249 97 V C 2.338 178.501 176.094 0.114 0.000 1.113 97 V CA 0.900 63.261 62.300 0.103 0.000 1.106 97 V CB 0.282 32.148 31.823 0.072 0.000 0.768 97 V HN 0.597 nan 8.190 nan 0.000 0.468 98 V N -2.564 117.415 119.914 0.108 0.000 3.510 98 V HA -0.061 4.059 4.120 -0.000 0.000 0.270 98 V C 2.105 178.227 176.094 0.046 0.000 1.201 98 V CA 1.091 63.423 62.300 0.053 0.000 1.166 98 V CB -1.446 30.381 31.823 0.006 0.000 0.825 98 V HN 0.587 nan 8.190 nan 0.000 0.484 99 H N 2.836 121.895 119.070 -0.019 0.000 2.357 99 H HA -0.124 4.432 4.556 -0.000 0.000 0.296 99 H C 1.824 177.143 175.328 -0.015 0.000 1.108 99 H CA 2.180 58.221 56.048 -0.012 0.000 1.273 99 H CB 0.049 29.800 29.762 -0.018 0.000 1.367 99 H HN 0.765 nan 8.280 nan 0.000 0.498 100 S N -0.226 115.515 115.700 0.068 0.000 2.977 100 S HA 0.107 4.577 4.470 -0.000 0.000 0.250 100 S C 0.111 174.674 174.600 -0.060 0.000 1.005 100 S CA -0.546 57.674 58.200 0.034 0.000 1.081 100 S CB 0.727 63.935 63.200 0.014 0.000 1.018 100 S HN 0.094 nan 8.310 nan 0.000 0.539 101 T N 1.156 115.667 114.554 -0.073 0.000 2.904 101 T HA 0.275 4.625 4.350 -0.000 0.000 0.290 101 T C 0.448 175.155 174.700 0.011 0.000 1.018 101 T CA -0.166 61.946 62.100 0.020 0.000 1.075 101 T CB 0.711 69.670 68.868 0.152 0.000 0.986 101 T HN 0.207 nan 8.240 nan 0.000 0.523 102 D N 1.661 122.124 120.400 0.105 0.000 2.271 102 D HA 0.140 4.780 4.640 -0.000 0.000 0.206 102 D C 0.175 176.441 176.300 -0.056 0.000 0.967 102 D CA 0.459 54.476 54.000 0.029 0.000 0.867 102 D CB 0.327 41.199 40.800 0.120 0.000 0.960 102 D HN 0.259 nan 8.370 nan 0.000 0.509 103 L N 0.333 121.528 121.223 -0.046 0.000 2.482 103 L HA 0.361 4.701 4.340 -0.000 0.000 0.263 103 L C -1.714 175.131 176.870 -0.043 0.000 0.957 103 L CA -0.777 54.011 54.840 -0.087 0.000 0.836 103 L CB 2.509 44.394 42.059 -0.290 0.000 1.324 103 L HN -0.346 nan 8.230 nan 0.000 0.406 104 V N 5.241 125.160 119.914 0.008 0.000 2.378 104 V HA 0.557 4.677 4.120 -0.000 0.000 0.288 104 V C -0.584 175.486 176.094 -0.041 0.000 1.016 104 V CA -0.629 61.633 62.300 -0.064 0.000 0.840 104 V CB 1.718 33.404 31.823 -0.227 0.000 0.994 104 V HN 0.525 nan 8.190 nan 0.000 0.431 105 V N 4.573 124.464 119.914 -0.039 0.000 2.357 105 V HA 0.422 4.542 4.120 -0.000 0.000 0.284 105 V C 0.124 176.225 176.094 0.011 0.000 1.018 105 V CA -0.518 61.798 62.300 0.027 0.000 0.841 105 V CB 1.624 33.481 31.823 0.057 0.000 0.991 105 V HN 0.866 nan 8.190 nan 0.000 0.437 106 E N 4.397 124.656 120.200 0.098 0.000 2.197 106 E HA 0.665 5.015 4.350 -0.000 0.000 0.281 106 E C -0.439 176.217 176.600 0.093 0.000 0.995 106 E CA -0.532 55.921 56.400 0.089 0.000 0.808 106 E CB 1.951 31.817 29.700 0.276 0.000 1.093 106 E HN 0.718 nan 8.360 nan 0.000 0.394 107 A N 6.442 129.279 122.820 0.028 0.000 3.415 107 A HA 0.288 4.608 4.320 -0.000 0.000 0.244 107 A C 0.004 177.585 177.584 -0.005 0.000 0.988 107 A CA -0.539 51.507 52.037 0.015 0.000 0.991 107 A CB -0.634 18.348 19.000 -0.030 0.000 1.240 107 A HN 0.599 nan 8.150 nan 0.000 0.541 108 I N -2.843 117.735 120.570 0.014 0.000 3.660 108 I HA 0.718 4.887 4.170 -0.000 0.000 0.285 108 I C 0.681 176.798 176.117 0.001 0.000 1.266 108 I CA -1.234 60.062 61.300 -0.006 0.000 0.987 108 I CB 0.844 38.837 38.000 -0.011 0.000 1.417 108 I HN -0.047 nan 8.210 nan 0.000 0.590 109 V N 1.989 121.893 119.914 -0.017 0.000 2.752 109 V HA -0.130 3.990 4.120 -0.000 0.000 0.306 109 V C 0.655 176.741 176.094 -0.012 0.000 1.099 109 V CA 0.432 62.711 62.300 -0.036 0.000 1.240 109 V CB 0.075 31.870 31.823 -0.046 0.000 0.887 109 V HN 0.868 nan 8.190 nan 0.000 0.499 110 E N 6.029 126.203 120.200 -0.044 0.000 1.999 110 E HA 0.127 4.477 4.350 -0.000 0.000 0.296 110 E C -0.225 176.396 176.600 0.036 0.000 1.187 110 E CA 0.335 56.745 56.400 0.018 0.000 1.229 110 E CB -0.465 29.239 29.700 0.007 0.000 1.131 110 E HN 0.665 nan 8.360 nan 0.000 0.478 111 N N 3.833 122.570 118.700 0.061 0.000 2.480 111 N HA 0.038 4.778 4.740 -0.000 0.000 0.289 111 N C 0.190 175.753 175.510 0.089 0.000 1.073 111 N CA -0.420 52.672 53.050 0.071 0.000 0.885 111 N CB 1.164 39.665 38.487 0.024 0.000 1.421 111 N HN 0.331 nan 8.380 nan 0.000 0.503 112 L N 5.127 126.407 121.223 0.096 0.000 2.042 112 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 112 L C 2.284 179.198 176.870 0.073 0.000 1.076 112 L CA 1.971 56.860 54.840 0.083 0.000 0.749 112 L CB -0.407 41.690 42.059 0.064 0.000 0.893 112 L HN 0.690 nan 8.230 nan 0.000 0.432 113 K N -1.117 119.318 120.400 0.059 0.000 2.002 113 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 113 K C 1.893 178.528 176.600 0.058 0.000 1.048 113 K CA 1.982 58.299 56.287 0.050 0.000 0.930 113 K CB -0.171 32.351 32.500 0.037 0.000 0.714 113 K HN 0.272 nan 8.250 nan 0.000 0.438 114 V N 1.819 121.765 119.914 0.054 0.000 2.287 114 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 114 V C 2.264 178.408 176.094 0.083 0.000 1.053 114 V CA 2.004 64.334 62.300 0.050 0.000 1.027 114 V CB -0.484 31.358 31.823 0.032 0.000 0.646 114 V HN 0.366 nan 8.190 nan 0.000 0.447 115 K N 0.231 120.706 120.400 0.126 0.000 2.009 115 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 115 K C 2.028 178.815 176.600 0.312 0.000 1.049 115 K CA 2.084 58.511 56.287 0.234 0.000 0.929 115 K CB -0.410 32.239 32.500 0.248 0.000 0.714 115 K HN 0.583 nan 8.250 nan 0.000 0.440 116 N N 0.544 119.363 118.700 0.198 0.000 2.104 116 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 116 N C 1.951 177.562 175.510 0.169 0.000 1.024 116 N CA 0.923 54.078 53.050 0.175 0.000 0.853 116 N CB -0.015 38.521 38.487 0.082 0.000 1.008 116 N HN 0.293 nan 8.380 nan 0.000 0.424 117 E N 1.095 121.362 120.200 0.111 0.000 2.077 117 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 117 E C 2.094 178.735 176.600 0.067 0.000 0.989 117 E CA 0.705 57.151 56.400 0.075 0.000 0.800 117 E CB -0.017 29.709 29.700 0.043 0.000 0.746 117 E HN 0.174 nan 8.360 nan 0.000 0.452 118 L N 0.310 121.563 121.223 0.050 0.000 1.956 118 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 118 L C 2.153 178.955 176.870 -0.113 0.000 1.073 118 L CA 1.976 56.770 54.840 -0.076 0.000 0.762 118 L CB -0.770 41.191 42.059 -0.163 0.000 0.889 118 L HN 0.188 nan 8.230 nan 0.000 0.433 119 F N -0.076 119.889 119.950 0.025 0.000 2.186 119 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 119 F C 2.559 178.454 175.800 0.158 0.000 1.090 119 F CA 1.722 59.768 58.000 0.078 0.000 1.307 119 F CB -0.583 38.568 39.000 0.250 0.000 1.019 119 F HN 0.124 nan 8.300 nan 0.000 0.489 120 K N 0.621 121.190 120.400 0.283 0.000 2.063 120 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 120 K C 2.397 179.082 176.600 0.141 0.000 1.048 120 K CA 1.428 57.829 56.287 0.190 0.000 0.928 120 K CB -0.104 32.468 32.500 0.119 0.000 0.713 120 K HN 0.143 nan 8.250 nan 0.000 0.442 121 R N 0.530 121.084 120.500 0.090 0.000 2.062 121 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 121 R C 2.380 178.707 176.300 0.046 0.000 1.136 121 R CA 1.255 57.381 56.100 0.044 0.000 0.948 121 R CB -0.228 30.073 30.300 0.002 0.000 0.845 121 R HN 0.204 nan 8.270 nan 0.000 0.430 122 L N 0.730 121.965 121.223 0.020 0.000 2.083 122 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 122 L C 2.123 179.151 176.870 0.263 0.000 1.083 122 L CA 1.459 56.310 54.840 0.020 0.000 0.752 122 L CB -0.595 41.309 42.059 -0.259 0.000 0.899 122 L HN 0.308 nan 8.230 nan 0.000 0.433 123 D N 0.550 121.204 120.400 0.423 0.000 2.190 123 D HA -0.216 4.424 4.640 -0.000 0.000 0.200 123 D C 2.008 178.400 176.300 0.155 0.000 0.992 123 D CA 1.412 55.648 54.000 0.393 0.000 0.854 123 D CB 0.139 41.131 40.800 0.321 0.000 0.936 123 D HN 0.224 nan 8.370 nan 0.000 0.462 124 K N -0.927 119.536 120.400 0.104 0.000 2.305 124 K HA 0.077 4.397 4.320 -0.000 0.000 0.199 124 K C 1.927 178.516 176.600 -0.018 0.000 1.047 124 K CA 0.331 56.639 56.287 0.035 0.000 0.976 124 K CB 0.372 32.889 32.500 0.028 0.000 0.765 124 K HN 0.033 nan 8.250 nan 0.000 0.474 125 R N 0.604 121.080 120.500 -0.039 0.000 2.146 125 R HA 0.220 4.560 4.340 -0.000 0.000 0.206 125 R C 0.883 177.068 176.300 -0.192 0.000 1.049 125 R CA 0.297 56.281 56.100 -0.195 0.000 1.029 125 R CB -0.526 29.626 30.300 -0.246 0.000 0.949 125 R HN 0.045 nan 8.270 nan 0.000 0.471 126 A N 1.928 124.740 122.820 -0.013 0.000 2.555 126 A HA 0.384 4.704 4.320 -0.000 0.000 0.233 126 A C 0.543 178.107 177.584 -0.034 0.000 1.060 126 A CA 0.448 52.508 52.037 0.039 0.000 0.759 126 A CB 0.012 19.185 19.000 0.289 0.000 0.995 126 A HN 0.391 nan 8.150 nan 0.000 0.506 127 A N 0.416 123.206 122.820 -0.050 0.000 2.346 127 A HA 0.294 4.614 4.320 -0.000 0.000 0.255 127 A C 1.287 178.839 177.584 -0.053 0.000 1.113 127 A CA 0.580 52.605 52.037 -0.019 0.000 0.798 127 A CB -0.065 18.966 19.000 0.050 0.000 1.073 127 A HN 1.036 nan 8.150 nan 0.000 0.502 128 E N -0.391 119.838 120.200 0.049 0.000 2.031 128 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 128 E C 1.638 178.244 176.600 0.010 0.000 0.994 128 E CA 1.623 58.040 56.400 0.029 0.000 0.800 128 E CB -0.297 29.444 29.700 0.070 0.000 0.752 128 E HN 0.900 nan 8.360 nan 0.000 0.447 129 H N -0.272 118.778 119.070 -0.032 0.000 2.524 129 H HA 0.045 4.600 4.556 -0.000 0.000 0.282 129 H C 0.289 175.596 175.328 -0.034 0.000 1.016 129 H CA 0.960 56.991 56.048 -0.028 0.000 1.270 129 H CB -1.090 28.666 29.762 -0.010 0.000 1.394 129 H HN -0.103 nan 8.280 nan 0.000 0.568 130 T N 3.071 117.269 114.554 -0.593 0.000 2.905 130 T HA 0.132 4.482 4.350 -0.000 0.000 0.299 130 T C 0.719 175.297 174.700 -0.204 0.000 1.024 130 T CA 0.243 62.117 62.100 -0.377 0.000 1.151 130 T CB 0.476 69.225 68.868 -0.197 0.000 0.987 130 T HN 0.217 nan 8.240 nan 0.000 0.535 131 I N 3.813 124.339 120.570 -0.073 0.000 2.385 131 I HA 0.356 4.526 4.170 -0.000 0.000 0.294 131 I C -0.352 175.889 176.117 0.207 0.000 0.988 131 I CA -0.725 60.559 61.300 -0.025 0.000 1.265 131 I CB 0.968 38.947 38.000 -0.036 0.000 1.388 131 I HN 0.398 nan 8.210 nan 0.000 0.480 132 F N 4.344 124.186 119.950 -0.180 0.000 2.436 132 F HA 0.695 5.222 4.527 -0.000 0.000 0.340 132 F C 0.401 175.812 175.800 -0.649 0.000 1.113 132 F CA -1.390 56.436 58.000 -0.290 0.000 1.022 132 F CB 1.571 40.415 39.000 -0.260 0.000 1.128 132 F HN 0.389 nan 8.300 nan 0.000 0.466 133 A N 1.930 124.612 122.820 -0.230 0.000 2.455 133 A HA 0.641 4.961 4.320 -0.000 0.000 0.300 133 A C -0.922 176.624 177.584 -0.064 0.000 1.040 133 A CA -0.641 51.248 52.037 -0.246 0.000 0.697 133 A CB 1.864 20.832 19.000 -0.055 0.000 1.265 133 A HN 0.573 nan 8.150 nan 0.000 0.407 134 S N 0.246 115.926 115.700 -0.032 0.000 2.501 134 S HA 0.416 4.886 4.470 -0.000 0.000 0.301 134 S C 0.400 175.105 174.600 0.175 0.000 1.096 134 S CA -0.484 57.801 58.200 0.142 0.000 1.063 134 S CB 1.018 64.328 63.200 0.182 0.000 1.042 134 S HN 0.794 nan 8.310 nan 0.000 0.494 135 N N 2.597 121.412 118.700 0.191 0.000 2.268 135 N HA 0.075 4.815 4.740 -0.000 0.000 0.204 135 N C 0.265 175.910 175.510 0.224 0.000 1.124 135 N CA 0.010 53.170 53.050 0.184 0.000 0.838 135 N CB 0.282 38.851 38.487 0.138 0.000 0.994 135 N HN 0.547 nan 8.380 nan 0.000 0.489 136 T N -0.998 113.725 114.554 0.280 0.000 2.934 136 T HA 0.027 4.377 4.350 -0.000 0.000 0.306 136 T C 1.024 175.995 174.700 0.451 0.000 1.042 136 T CA 0.296 62.574 62.100 0.296 0.000 1.145 136 T CB 0.522 69.542 68.868 0.254 0.000 0.982 136 T HN 0.239 nan 8.240 nan 0.000 0.544 137 S N 2.418 118.309 115.700 0.318 0.000 2.412 137 S HA 0.063 4.533 4.470 -0.000 0.000 0.223 137 S C 1.373 175.940 174.600 -0.055 0.000 1.048 137 S CA 0.501 58.850 58.200 0.249 0.000 0.954 137 S CB 0.252 63.611 63.200 0.266 0.000 0.840 137 S HN 0.898 nan 8.310 nan 0.000 0.503 138 S N 1.303 116.991 115.700 -0.019 0.000 2.438 138 S HA 0.650 5.120 4.470 -0.000 0.000 0.227 138 S C -0.451 174.106 174.600 -0.071 0.000 1.265 138 S CA -0.618 57.502 58.200 -0.133 0.000 1.265 138 S CB -0.523 62.495 63.200 -0.304 0.000 0.987 138 S HN 0.233 nan 8.310 nan 0.000 0.502 139 L N 0.817 122.031 121.223 -0.015 0.000 2.513 139 L HA 0.413 4.753 4.340 -0.000 0.000 0.261 139 L C -0.631 176.280 176.870 0.068 0.000 0.945 139 L CA -0.812 54.050 54.840 0.037 0.000 0.848 139 L CB 2.342 44.457 42.059 0.093 0.000 1.334 139 L HN 0.272 nan 8.230 nan 0.000 0.407 140 Q N 3.133 122.965 119.800 0.052 0.000 2.262 140 Q HA 0.157 4.497 4.340 -0.000 0.000 0.272 140 Q C 0.911 176.970 176.000 0.098 0.000 1.076 140 Q CA -0.299 55.549 55.803 0.076 0.000 0.905 140 Q CB 1.392 30.150 28.738 0.033 0.000 1.182 140 Q HN 0.480 nan 8.270 nan 0.000 0.390 141 I N 2.071 122.748 120.570 0.178 0.000 2.248 141 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 141 I C 1.867 177.988 176.117 0.007 0.000 1.107 141 I CA 1.567 62.969 61.300 0.171 0.000 1.373 141 I CB -1.279 36.863 38.000 0.237 0.000 1.055 141 I HN 0.639 nan 8.210 nan 0.000 0.418 142 T N 0.551 115.104 114.554 -0.003 0.000 2.833 142 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 142 T C 1.928 176.546 174.700 -0.135 0.000 1.054 142 T CA 1.416 63.468 62.100 -0.081 0.000 1.135 142 T CB -0.199 68.650 68.868 -0.031 0.000 0.869 142 T HN 0.278 nan 8.240 nan 0.000 0.466 143 S N 0.570 116.220 115.700 -0.082 0.000 2.595 143 S HA 0.145 4.615 4.470 -0.000 0.000 0.235 143 S C 1.596 176.119 174.600 -0.128 0.000 0.974 143 S CA 0.562 58.715 58.200 -0.079 0.000 0.942 143 S CB -0.284 62.899 63.200 -0.028 0.000 0.766 143 S HN 0.506 nan 8.310 nan 0.000 0.536 144 I N -0.329 120.092 120.570 -0.248 0.000 4.244 144 I HA 0.191 4.361 4.170 -0.000 0.000 0.318 144 I C 2.192 177.800 176.117 -0.849 0.000 1.282 144 I CA 0.340 61.414 61.300 -0.376 0.000 1.276 144 I CB -0.141 37.696 38.000 -0.270 0.000 1.183 144 I HN 0.180 nan 8.210 nan 0.000 0.431 145 A N 1.085 123.245 122.820 -1.100 0.000 2.066 145 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 145 A C 1.734 179.003 177.584 -0.524 0.000 1.157 145 A CA 1.246 52.490 52.037 -1.323 0.000 0.670 145 A CB -0.429 18.088 19.000 -0.805 0.000 0.804 145 A HN 0.361 nan 8.150 nan 0.000 0.453 146 N N 0.213 118.716 118.700 -0.329 0.000 2.467 146 N HA 0.069 4.809 4.740 -0.000 0.000 0.184 146 N C 1.363 176.807 175.510 -0.110 0.000 1.106 146 N CA 0.896 53.847 53.050 -0.165 0.000 0.892 146 N CB -0.050 38.370 38.487 -0.112 0.000 0.969 146 N HN 0.466 nan 8.380 nan 0.000 0.454 147 A N 0.389 123.133 122.820 -0.127 0.000 2.238 147 A HA 0.046 4.366 4.320 -0.000 0.000 0.208 147 A C 1.241 178.847 177.584 0.036 0.000 1.177 147 A CA 0.523 52.546 52.037 -0.024 0.000 0.804 147 A CB -0.176 18.832 19.000 0.014 0.000 0.823 147 A HN 0.337 nan 8.150 nan 0.000 0.482 148 T N -4.730 109.829 114.554 0.009 0.000 2.773 148 T HA 0.492 4.842 4.350 -0.000 0.000 0.278 148 T C 0.285 174.998 174.700 0.021 0.000 1.011 148 T CA 0.341 62.488 62.100 0.078 0.000 1.014 148 T CB 1.396 70.379 68.868 0.191 0.000 1.293 148 T HN 0.339 nan 8.240 nan 0.000 0.554 149 T N -2.281 112.288 114.554 0.024 0.000 3.296 149 T HA 0.355 4.705 4.350 -0.000 0.000 0.285 149 T C 0.667 175.358 174.700 -0.014 0.000 1.014 149 T CA -0.626 61.474 62.100 0.000 0.000 0.920 149 T CB -0.271 68.598 68.868 0.002 0.000 1.143 149 T HN 0.686 nan 8.240 nan 0.000 0.522 150 R N 0.366 120.859 120.500 -0.011 0.000 2.629 150 R HA 0.244 4.584 4.340 -0.000 0.000 0.386 150 R C 1.029 177.346 176.300 0.029 0.000 1.071 150 R CA -0.056 56.017 56.100 -0.045 0.000 1.104 150 R CB 0.108 30.298 30.300 -0.183 0.000 1.370 150 R HN 0.239 nan 8.270 nan 0.000 0.574 151 Q N 0.795 120.614 119.800 0.031 0.000 2.217 151 Q HA -0.241 4.099 4.340 -0.000 0.000 0.209 151 Q C 1.325 177.373 176.000 0.081 0.000 0.988 151 Q CA 2.301 58.135 55.803 0.051 0.000 0.878 151 Q CB -0.062 28.671 28.738 -0.008 0.000 0.909 151 Q HN 0.506 nan 8.270 nan 0.000 0.424 152 D N -0.272 120.153 120.400 0.043 0.000 2.264 152 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 152 D C 0.840 177.170 176.300 0.050 0.000 0.966 152 D CA 0.835 54.860 54.000 0.041 0.000 0.864 152 D CB -0.029 40.783 40.800 0.020 0.000 0.933 152 D HN 0.147 nan 8.370 nan 0.000 0.499 153 R N -1.082 119.440 120.500 0.036 0.000 2.586 153 R HA 0.296 4.636 4.340 -0.000 0.000 0.336 153 R C -0.889 175.432 176.300 0.035 0.000 1.060 153 R CA -0.418 55.685 56.100 0.005 0.000 1.079 153 R CB -0.078 30.171 30.300 -0.085 0.000 1.317 153 R HN 0.034 nan 8.270 nan 0.000 0.568 154 F N 0.397 120.341 119.950 -0.010 0.000 2.469 154 F HA 0.756 5.283 4.527 -0.000 0.000 0.332 154 F C -0.161 175.656 175.800 0.028 0.000 1.103 154 F CA -0.906 57.108 58.000 0.023 0.000 0.979 154 F CB 1.273 40.269 39.000 -0.006 0.000 1.137 154 F HN 0.059 nan 8.300 nan 0.000 0.463 155 A N 2.757 125.585 122.820 0.014 0.000 2.515 155 A HA 0.804 5.124 4.320 -0.000 0.000 0.299 155 A C -1.111 176.494 177.584 0.035 0.000 1.179 155 A CA -0.382 51.716 52.037 0.102 0.000 0.656 155 A CB 0.731 19.770 19.000 0.065 0.000 1.306 155 A HN 1.067 nan 8.150 nan 0.000 0.459 156 G N -0.942 107.876 108.800 0.031 0.000 2.416 156 G HA2 0.624 4.583 3.960 -0.000 0.000 0.329 156 G HA3 0.624 4.583 3.960 -0.000 0.000 0.329 156 G C -1.689 173.175 174.900 -0.060 0.000 1.173 156 G CA -0.347 44.747 45.100 -0.010 0.000 0.929 156 G HN 1.100 nan 8.290 nan 0.000 0.475 157 L N 2.387 123.602 121.223 -0.014 0.000 2.485 157 L HA 0.365 4.705 4.340 -0.000 0.000 0.260 157 L C -0.852 175.999 176.870 -0.031 0.000 0.998 157 L CA -0.778 54.025 54.840 -0.061 0.000 0.883 157 L CB 1.152 43.245 42.059 0.057 0.000 1.196 157 L HN 0.669 nan 8.230 nan 0.000 0.443 158 H N 4.513 123.435 119.070 -0.246 0.000 2.556 158 H HA 0.396 4.952 4.556 -0.000 0.000 0.310 158 H C -1.192 173.917 175.328 -0.365 0.000 1.057 158 H CA -0.162 55.778 56.048 -0.181 0.000 1.264 158 H CB 0.706 30.394 29.762 -0.123 0.000 1.404 158 H HN 0.412 nan 8.280 nan 0.000 0.462 159 F N 3.864 123.500 119.950 -0.524 0.000 2.461 159 F HA 0.401 4.927 4.527 -0.000 0.000 0.337 159 F C -0.289 175.042 175.800 -0.781 0.000 1.079 159 F CA -0.617 57.162 58.000 -0.368 0.000 1.032 159 F CB 0.879 39.779 39.000 -0.166 0.000 1.327 159 F HN 0.352 nan 8.300 nan 0.000 0.491 160 F N 0.141 120.199 119.950 0.180 0.000 2.540 160 F HA 0.320 4.847 4.527 -0.000 0.000 0.317 160 F C -0.208 175.650 175.800 0.097 0.000 1.104 160 F CA -1.141 56.927 58.000 0.113 0.000 0.913 160 F CB 1.407 40.484 39.000 0.129 0.000 1.170 160 F HN 0.273 nan 8.300 nan 0.000 0.450 161 N N 2.662 121.476 118.700 0.191 0.000 2.514 161 N HA 0.426 5.166 4.740 -0.000 0.000 0.277 161 N C -2.742 172.872 175.510 0.174 0.000 1.126 161 N CA -1.249 51.873 53.050 0.119 0.000 0.978 161 N CB 0.633 39.137 38.487 0.027 0.000 1.106 161 N HN 0.233 nan 8.380 nan 0.000 0.461 162 P HA 0.107 nan 4.420 nan 0.000 0.281 162 P C 0.670 178.028 177.300 0.097 0.000 1.286 162 P CA -0.545 62.611 63.100 0.093 0.000 0.772 162 P CB 1.002 32.757 31.700 0.092 0.000 0.862 163 V N 6.627 126.577 119.914 0.059 0.000 2.278 163 V HA -0.191 3.929 4.120 -0.000 0.000 0.251 163 V C -0.370 175.762 176.094 0.065 0.000 1.062 163 V CA 2.132 64.468 62.300 0.061 0.000 1.038 163 V CB -2.090 29.683 31.823 -0.083 0.000 0.646 163 V HN 0.666 nan 8.190 nan 0.000 0.447 164 P HA -0.029 nan 4.420 nan 0.000 0.228 164 P C 0.521 177.862 177.300 0.068 0.000 1.151 164 P CA 1.117 64.242 63.100 0.042 0.000 0.770 164 P CB 0.056 31.774 31.700 0.029 0.000 0.786 168 L N 1.699 122.958 121.223 0.061 0.000 2.334 168 L HA 0.606 4.946 4.340 -0.000 0.000 0.277 168 L C -0.635 176.342 176.870 0.178 0.000 1.075 168 L CA -0.492 54.360 54.840 0.020 0.000 0.804 168 L CB 1.656 43.583 42.059 -0.221 0.000 1.174 168 L HN -0.123 nan 8.230 nan 0.000 0.438 169 V N 4.840 124.799 119.914 0.075 0.000 2.668 169 V HA 0.463 4.583 4.120 -0.000 0.000 0.304 169 V C -1.097 174.990 176.094 -0.011 0.000 1.071 169 V CA -0.419 61.847 62.300 -0.056 0.000 0.894 169 V CB 2.122 33.706 31.823 -0.398 0.000 1.008 169 V HN 0.897 nan 8.190 nan 0.000 0.425 170 E N 5.330 125.556 120.200 0.043 0.000 2.115 170 E HA 0.417 4.767 4.350 -0.000 0.000 0.282 170 E C -0.898 175.622 176.600 -0.135 0.000 0.987 170 E CA -0.595 55.801 56.400 -0.007 0.000 0.797 170 E CB 2.152 31.874 29.700 0.036 0.000 1.086 170 E HN 0.509 nan 8.360 nan 0.000 0.397 171 V N 5.482 125.343 119.914 -0.087 0.000 2.322 171 V HA 0.084 4.204 4.120 -0.000 0.000 0.258 171 V C 0.044 176.130 176.094 -0.013 0.000 1.074 171 V CA -0.498 61.766 62.300 -0.060 0.000 0.909 171 V CB -0.047 31.743 31.823 -0.055 0.000 1.090 171 V HN 0.599 nan 8.190 nan 0.000 0.486 172 I N 5.033 125.514 120.570 -0.147 0.000 2.308 172 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 172 I C 0.394 176.515 176.117 0.007 0.000 1.078 172 I CA 0.007 61.202 61.300 -0.176 0.000 1.292 172 I CB 0.466 38.186 38.000 -0.467 0.000 1.423 172 I HN 0.563 nan 8.210 nan 0.000 0.493 173 K N 5.708 126.140 120.400 0.055 0.000 2.211 173 K HA 0.396 4.716 4.320 -0.000 0.000 0.275 173 K C 0.261 176.885 176.600 0.040 0.000 1.024 173 K CA -0.402 55.928 56.287 0.072 0.000 0.887 173 K CB 1.111 33.616 32.500 0.010 0.000 1.084 173 K HN 0.758 nan 8.250 nan 0.000 0.463 174 T N 1.366 115.957 114.554 0.063 0.000 2.862 174 T HA 0.469 4.819 4.350 -0.000 0.000 0.276 174 T C -2.000 172.712 174.700 0.020 0.000 0.974 174 T CA -1.626 60.503 62.100 0.048 0.000 0.966 174 T CB 1.054 69.958 68.868 0.060 0.000 1.072 174 T HN 0.445 nan 8.240 nan 0.000 0.538 178 S N 1.803 117.541 115.700 0.064 0.000 2.614 178 S HA 0.311 4.781 4.470 -0.000 0.000 0.265 178 S C 1.348 176.003 174.600 0.091 0.000 1.303 178 S CA -0.260 57.974 58.200 0.057 0.000 1.000 178 S CB 1.303 64.534 63.200 0.052 0.000 0.935 178 S HN 0.702 nan 8.310 nan 0.000 0.551 179 Q N 1.023 120.869 119.800 0.078 0.000 2.123 179 Q HA -0.025 4.315 4.340 -0.000 0.000 0.199 179 Q C 2.023 178.129 176.000 0.176 0.000 0.966 179 Q CA 1.827 57.703 55.803 0.122 0.000 0.845 179 Q CB -0.396 28.383 28.738 0.068 0.000 0.907 179 Q HN 0.849 nan 8.270 nan 0.000 0.439 180 K N -0.935 119.533 120.400 0.112 0.000 2.032 180 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 180 K C 1.752 178.411 176.600 0.099 0.000 1.048 180 K CA 1.794 58.137 56.287 0.094 0.000 0.927 180 K CB -0.209 32.330 32.500 0.064 0.000 0.712 180 K HN 0.254 nan 8.250 nan 0.000 0.441 181 T N 0.825 115.442 114.554 0.104 0.000 2.821 181 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 181 T C 1.357 176.127 174.700 0.116 0.000 1.046 181 T CA 1.292 63.446 62.100 0.090 0.000 1.139 181 T CB -0.341 68.577 68.868 0.084 0.000 0.871 181 T HN 0.292 nan 8.240 nan 0.000 0.454 182 F N 2.179 122.143 119.950 0.023 0.000 2.075 182 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 182 F C 2.277 178.098 175.800 0.034 0.000 1.113 182 F CA 1.477 59.491 58.000 0.023 0.000 1.218 182 F CB -0.349 38.662 39.000 0.018 0.000 0.984 182 F HN 0.158 nan 8.300 nan 0.000 0.472 183 E N -0.658 119.555 120.200 0.022 0.000 2.153 183 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 183 E C 2.379 178.932 176.600 -0.078 0.000 0.988 183 E CA 1.224 57.578 56.400 -0.076 0.000 0.811 183 E CB -0.398 29.348 29.700 0.076 0.000 0.746 183 E HN 0.393 nan 8.360 nan 0.000 0.466 184 S N 0.729 116.420 115.700 -0.015 0.000 2.356 184 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 184 S C 1.982 176.596 174.600 0.023 0.000 1.032 184 S CA 0.890 59.100 58.200 0.018 0.000 1.005 184 S CB -0.127 63.090 63.200 0.029 0.000 0.867 184 S HN 0.177 nan 8.310 nan 0.000 0.449 185 L N 0.884 122.087 121.223 -0.033 0.000 2.141 185 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 185 L C 2.452 179.291 176.870 -0.053 0.000 1.094 185 L CA 0.706 55.550 54.840 0.007 0.000 0.763 185 L CB -0.501 41.531 42.059 -0.046 0.000 0.908 185 L HN 0.228 nan 8.230 nan 0.000 0.437 186 V N -0.169 119.596 119.914 -0.247 0.000 2.343 186 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 186 V C 2.085 178.127 176.094 -0.087 0.000 1.051 186 V CA 1.827 63.976 62.300 -0.253 0.000 1.036 186 V CB -0.460 31.113 31.823 -0.417 0.000 0.654 186 V HN 0.449 nan 8.190 nan 0.000 0.451 187 D N -0.532 119.852 120.400 -0.026 0.000 2.117 187 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 187 D C 1.925 178.294 176.300 0.116 0.000 0.982 187 D CA 1.151 55.176 54.000 0.041 0.000 0.828 187 D CB -0.277 40.561 40.800 0.064 0.000 0.967 187 D HN 0.446 nan 8.370 nan 0.000 0.464 188 F N 2.256 122.208 119.950 0.003 0.000 2.102 188 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 188 F C 2.377 178.193 175.800 0.027 0.000 1.105 188 F CA 1.150 59.173 58.000 0.039 0.000 1.239 188 F CB -0.417 38.590 39.000 0.012 0.000 0.991 188 F HN -0.183 nan 8.300 nan 0.000 0.474 189 S N 0.497 116.116 115.700 -0.135 0.000 2.359 189 S HA -0.238 4.232 4.470 -0.000 0.000 0.224 189 S C 1.927 176.435 174.600 -0.154 0.000 1.035 189 S CA 1.741 59.812 58.200 -0.215 0.000 1.018 189 S CB -0.390 62.734 63.200 -0.127 0.000 0.876 189 S HN 0.424 nan 8.310 nan 0.000 0.448 190 K N 1.277 121.628 120.400 -0.081 0.000 2.148 190 K HA 0.061 4.381 4.320 -0.000 0.000 0.204 190 K C 2.309 178.889 176.600 -0.033 0.000 1.050 190 K CA 1.036 57.293 56.287 -0.049 0.000 0.942 190 K CB -0.266 32.214 32.500 -0.033 0.000 0.724 190 K HN 0.345 nan 8.250 nan 0.000 0.446 191 A N 1.190 123.998 122.820 -0.020 0.000 2.015 191 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 191 A C 1.905 179.513 177.584 0.040 0.000 1.163 191 A CA 0.994 53.069 52.037 0.063 0.000 0.646 191 A CB -0.410 18.730 19.000 0.232 0.000 0.806 191 A HN 0.164 nan 8.150 nan 0.000 0.448 192 L N -1.253 119.881 121.223 -0.149 0.000 2.554 192 L HA 0.146 4.485 4.340 -0.000 0.000 0.226 192 L C 1.623 178.472 176.870 -0.034 0.000 1.137 192 L CA 0.550 55.300 54.840 -0.150 0.000 0.863 192 L CB -0.325 41.553 42.059 -0.302 0.000 0.985 192 L HN 0.570 nan 8.230 nan 0.000 0.451 193 G N 0.083 108.871 108.800 -0.020 0.000 2.137 193 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.237 193 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.237 193 G C 0.153 175.062 174.900 0.016 0.000 1.002 193 G CA -0.109 44.995 45.100 0.006 0.000 0.702 193 G HN 0.156 nan 8.290 nan 0.000 0.515 194 K N -0.217 120.186 120.400 0.004 0.000 2.139 194 K HA 0.518 4.838 4.320 -0.000 0.000 0.243 194 K C -0.393 176.246 176.600 0.065 0.000 0.983 194 K CA -0.834 55.478 56.287 0.042 0.000 0.890 194 K CB 1.199 33.716 32.500 0.028 0.000 1.090 194 K HN 0.436 nan 8.250 nan 0.000 0.445 195 H N 2.686 121.742 119.070 -0.023 0.000 2.691 195 H HA 0.256 4.812 4.556 -0.000 0.000 0.281 195 H C -2.165 173.141 175.328 -0.037 0.000 1.121 195 H CA -1.999 54.032 56.048 -0.028 0.000 1.254 195 H CB 1.042 30.792 29.762 -0.020 0.000 1.390 195 H HN 0.192 nan 8.280 nan 0.000 0.491 196 P HA 0.026 nan 4.420 nan 0.000 0.279 196 P C -0.585 176.765 177.300 0.083 0.000 1.239 196 P CA -0.237 62.898 63.100 0.058 0.000 0.789 196 P CB 2.166 33.850 31.700 -0.027 0.000 0.933 197 V N -0.524 119.401 119.914 0.019 0.000 3.001 197 V HA 0.743 4.863 4.120 -0.000 0.000 0.314 197 V C -0.222 175.916 176.094 0.073 0.000 1.099 197 V CA -0.989 61.329 62.300 0.030 0.000 0.989 197 V CB 1.629 33.433 31.823 -0.031 0.000 1.040 197 V HN 0.604 nan 8.190 nan 0.000 0.434 198 S N 0.962 116.733 115.700 0.118 0.000 2.549 198 S HA 0.809 5.279 4.470 -0.000 0.000 0.297 198 S C -0.718 173.924 174.600 0.070 0.000 1.115 198 S CA -0.213 58.084 58.200 0.162 0.000 1.059 198 S CB 1.113 64.471 63.200 0.263 0.000 1.046 198 S HN 1.570 nan 8.310 nan 0.000 0.506 199 C N 4.479 123.805 119.300 0.043 0.000 3.171 199 C HA 0.554 5.014 4.460 -0.000 0.000 0.336 199 C C -0.775 174.225 174.990 0.016 0.000 1.198 199 C CA -0.788 58.245 59.018 0.026 0.000 1.319 199 C CB 0.990 28.755 27.740 0.042 0.000 1.682 199 C HN 1.058 nan 8.230 nan 0.000 0.497 200 K N 1.647 122.067 120.400 0.034 0.000 2.120 200 K HA 0.167 4.487 4.320 -0.000 0.000 0.245 200 K C -0.080 176.586 176.600 0.110 0.000 1.024 200 K CA -0.161 56.149 56.287 0.039 0.000 0.906 200 K CB 0.385 32.899 32.500 0.023 0.000 1.051 200 K HN 0.678 nan 8.250 nan 0.000 0.491 201 D N 2.148 122.616 120.400 0.113 0.000 2.745 201 D HA -0.021 4.618 4.640 -0.000 0.000 0.229 201 D C -0.715 175.696 176.300 0.185 0.000 1.088 201 D CA 0.023 54.145 54.000 0.204 0.000 1.054 201 D CB -0.609 40.279 40.800 0.146 0.000 1.132 201 D HN 0.452 nan 8.370 nan 0.000 0.464 202 T N -0.649 114.029 114.554 0.206 0.000 2.918 202 T HA 0.577 4.927 4.350 -0.000 0.000 0.286 202 T C -2.578 172.112 174.700 -0.016 0.000 1.026 202 T CA -2.034 60.109 62.100 0.071 0.000 1.031 202 T CB 1.877 70.763 68.868 0.029 0.000 1.046 202 T HN 0.012 nan 8.240 nan 0.000 0.479 203 P HA 0.201 nan 4.420 nan 0.000 0.263 203 P C 1.079 178.207 177.300 -0.288 0.000 1.195 203 P CA 0.905 63.882 63.100 -0.205 0.000 0.762 203 P CB 0.355 31.901 31.700 -0.258 0.000 0.799 204 G N 2.655 111.300 108.800 -0.259 0.000 2.234 204 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 204 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 204 G C 0.442 175.266 174.900 -0.127 0.000 0.987 204 G CA 0.212 45.248 45.100 -0.106 0.000 0.625 204 G HN 0.405 nan 8.290 nan 0.000 0.532 205 F N -1.520 118.425 119.950 -0.008 0.000 2.756 205 F HA -0.311 4.216 4.527 -0.000 0.000 0.240 205 F C 2.276 178.071 175.800 -0.009 0.000 1.487 205 F CA 1.637 59.624 58.000 -0.022 0.000 1.859 205 F CB -1.760 37.200 39.000 -0.068 0.000 1.319 205 F HN 0.213 nan 8.300 nan 0.000 0.230 206 I N -1.674 119.051 120.570 0.258 0.000 3.341 206 I HA -0.046 4.124 4.170 -0.000 0.000 0.243 206 I C 1.906 178.101 176.117 0.130 0.000 1.094 206 I CA 0.752 62.135 61.300 0.138 0.000 1.507 206 I CB -0.549 37.509 38.000 0.097 0.000 1.441 206 I HN 0.285 nan 8.210 nan 0.000 0.465 207 V N 1.933 121.956 119.914 0.182 0.000 2.219 207 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 207 V C 2.176 178.389 176.094 0.199 0.000 1.053 207 V CA 2.222 64.628 62.300 0.177 0.000 1.009 207 V CB -0.956 31.027 31.823 0.267 0.000 0.636 207 V HN 0.436 nan 8.190 nan 0.000 0.445 208 N N -0.006 118.844 118.700 0.251 0.000 2.149 208 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 208 N C 1.964 177.644 175.510 0.283 0.000 1.019 208 N CA 1.441 54.652 53.050 0.268 0.000 0.857 208 N CB -0.534 38.107 38.487 0.257 0.000 0.997 208 N HN 0.332 nan 8.380 nan 0.000 0.426 209 R N 1.232 121.822 120.500 0.151 0.000 2.127 209 R HA 0.048 4.388 4.340 -0.000 0.000 0.238 209 R C 1.744 178.052 176.300 0.014 0.000 1.134 209 R CA 1.072 57.157 56.100 -0.026 0.000 0.975 209 R CB -0.376 29.869 30.300 -0.091 0.000 0.865 209 R HN 0.268 nan 8.270 nan 0.000 0.447 210 L N -0.668 120.598 121.223 0.073 0.000 2.590 210 L HA 0.163 4.503 4.340 -0.000 0.000 0.227 210 L C 1.496 178.448 176.870 0.137 0.000 1.099 210 L CA -0.126 54.757 54.840 0.073 0.000 0.872 210 L CB 0.034 42.115 42.059 0.036 0.000 1.088 210 L HN 0.180 nan 8.230 nan 0.000 0.479 211 L N -1.044 120.289 121.223 0.183 0.000 2.262 211 L HA 0.083 4.423 4.340 -0.000 0.000 0.197 211 L C 2.221 179.252 176.870 0.268 0.000 1.073 211 L CA 1.201 56.191 54.840 0.249 0.000 0.800 211 L CB -0.123 42.054 42.059 0.197 0.000 0.987 211 L HN -0.152 nan 8.230 nan 0.000 0.470 212 V N 1.977 122.045 119.914 0.255 0.000 2.231 212 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 212 V C -0.238 175.985 176.094 0.215 0.000 1.054 212 V CA 2.435 64.871 62.300 0.228 0.000 1.015 212 V CB -2.439 29.578 31.823 0.323 0.000 0.638 212 V HN 0.399 nan 8.190 nan 0.000 0.444 213 P HA -0.261 nan 4.420 nan 0.000 0.216 213 P C 1.678 179.067 177.300 0.149 0.000 1.150 213 P CA 2.177 65.410 63.100 0.222 0.000 0.843 213 P CB -0.259 31.543 31.700 0.171 0.000 0.787 214 Y N 1.215 121.559 120.300 0.074 0.000 2.181 214 Y HA -0.074 4.476 4.550 -0.000 0.000 0.288 214 Y C 1.433 177.343 175.900 0.017 0.000 1.146 214 Y CA 0.471 58.600 58.100 0.048 0.000 1.164 214 Y CB -1.328 37.169 38.460 0.061 0.000 0.982 214 Y HN -0.226 nan 8.280 nan 0.000 0.515 218 A N 1.619 124.332 122.820 -0.178 0.000 1.933 218 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 218 A C 2.214 179.730 177.584 -0.113 0.000 1.175 218 A CA 1.479 53.392 52.037 -0.207 0.000 0.628 218 A CB -0.651 18.023 19.000 -0.542 0.000 0.814 218 A HN 0.202 nan 8.150 nan 0.000 0.444 219 I N -0.883 119.571 120.570 -0.193 0.000 2.252 219 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 219 I C 2.674 178.917 176.117 0.210 0.000 1.102 219 I CA 1.217 62.556 61.300 0.066 0.000 1.385 219 I CB -0.368 37.664 38.000 0.052 0.000 1.064 219 I HN 0.288 nan 8.210 nan 0.000 0.414 220 R N 0.280 120.844 120.500 0.108 0.000 2.120 220 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 220 R C 2.242 178.609 176.300 0.112 0.000 1.123 220 R CA 1.056 57.216 56.100 0.100 0.000 0.975 220 R CB -0.461 29.875 30.300 0.060 0.000 0.866 220 R HN 0.258 nan 8.270 nan 0.000 0.446 221 L N 0.102 121.407 121.223 0.137 0.000 2.093 221 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 221 L C 2.120 179.102 176.870 0.187 0.000 1.085 221 L CA 1.626 56.551 54.840 0.140 0.000 0.755 221 L CB -0.649 41.497 42.059 0.146 0.000 0.904 221 L HN 0.087 nan 8.230 nan 0.000 0.435 222 Y N 0.735 121.111 120.300 0.126 0.000 2.163 222 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 222 Y C 2.344 178.283 175.900 0.066 0.000 1.136 222 Y CA 2.023 60.180 58.100 0.095 0.000 1.147 222 Y CB -0.316 38.229 38.460 0.142 0.000 0.987 222 Y HN 0.375 nan 8.280 nan 0.000 0.509 223 E N -0.157 120.032 120.200 -0.018 0.000 2.204 223 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 223 E C 2.157 178.696 176.600 -0.102 0.000 0.990 223 E CA 0.917 57.241 56.400 -0.127 0.000 0.821 223 E CB -0.179 29.530 29.700 0.016 0.000 0.750 223 E HN 0.383 nan 8.360 nan 0.000 0.477 224 R N -0.315 120.164 120.500 -0.035 0.000 2.276 224 R HA -0.036 4.304 4.340 -0.000 0.000 0.203 224 R C 1.114 177.390 176.300 -0.040 0.000 1.017 224 R CA 0.762 56.850 56.100 -0.020 0.000 1.010 224 R CB 0.118 30.428 30.300 0.017 0.000 0.900 224 R HN 0.272 nan 8.270 nan 0.000 0.469 225 G N 0.256 109.010 108.800 -0.077 0.000 2.143 225 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 225 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 225 G C 0.247 175.142 174.900 -0.008 0.000 0.981 225 G CA 0.486 45.542 45.100 -0.074 0.000 0.665 225 G HN 0.391 nan 8.290 nan 0.000 0.528 226 D N 0.234 120.649 120.400 0.026 0.000 2.224 226 D HA 0.383 5.023 4.640 -0.000 0.000 0.205 226 D C 1.432 177.769 176.300 0.063 0.000 0.965 226 D CA 1.797 55.823 54.000 0.044 0.000 0.852 226 D CB 0.217 41.049 40.800 0.054 0.000 0.947 226 D HN 1.245 nan 8.370 nan 0.000 0.494 227 A N -0.240 122.639 122.820 0.099 0.000 2.608 227 A HA 0.491 4.811 4.320 -0.000 0.000 0.292 227 A C -0.392 177.295 177.584 0.172 0.000 1.066 227 A CA -0.577 51.525 52.037 0.109 0.000 0.676 227 A CB 0.909 19.970 19.000 0.101 0.000 1.277 227 A HN 0.013 nan 8.150 nan 0.000 0.413 228 S N 0.336 116.108 115.700 0.119 0.000 2.614 228 S HA 0.341 4.811 4.470 -0.000 0.000 0.265 228 S C 0.758 175.305 174.600 -0.088 0.000 1.303 228 S CA 0.214 58.474 58.200 0.100 0.000 1.000 228 S CB 0.868 64.096 63.200 0.047 0.000 0.935 228 S HN 0.694 nan 8.310 nan 0.000 0.551 229 K N 0.877 120.989 120.400 -0.479 0.000 2.057 229 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 229 K C 2.042 178.481 176.600 -0.269 0.000 1.049 229 K CA 1.780 57.488 56.287 -0.965 0.000 0.931 229 K CB -0.276 31.278 32.500 -1.576 0.000 0.714 229 K HN 0.636 nan 8.250 nan 0.000 0.440 230 E N 1.004 121.150 120.200 -0.090 0.000 2.058 230 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 230 E C 1.637 178.258 176.600 0.036 0.000 0.997 230 E CA 1.515 57.935 56.400 0.033 0.000 0.801 230 E CB -0.227 29.490 29.700 0.029 0.000 0.746 230 E HN 0.233 nan 8.360 nan 0.000 0.450 231 D N -0.076 120.340 120.400 0.027 0.000 2.117 231 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 231 D C 1.982 178.324 176.300 0.069 0.000 0.982 231 D CA 0.689 54.714 54.000 0.042 0.000 0.828 231 D CB -0.162 40.663 40.800 0.041 0.000 0.967 231 D HN 0.179 nan 8.370 nan 0.000 0.464 232 I N 1.031 121.660 120.570 0.099 0.000 2.179 232 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 232 I C 1.866 178.088 176.117 0.175 0.000 1.088 232 I CA 1.068 62.465 61.300 0.163 0.000 1.357 232 I CB -0.179 37.992 38.000 0.285 0.000 1.051 232 I HN -0.104 nan 8.210 nan 0.000 0.409 233 D N 0.563 121.085 120.400 0.204 0.000 2.097 233 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 233 D C 2.230 178.595 176.300 0.109 0.000 0.989 233 D CA 1.636 55.750 54.000 0.191 0.000 0.827 233 D CB -0.369 40.553 40.800 0.203 0.000 0.966 233 D HN 0.240 nan 8.370 nan 0.000 0.456 234 T N 1.115 115.712 114.554 0.072 0.000 2.788 234 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 234 T C 1.132 175.847 174.700 0.025 0.000 1.044 234 T CA 0.970 63.093 62.100 0.038 0.000 1.139 234 T CB -0.246 68.637 68.868 0.024 0.000 0.867 234 T HN 0.221 nan 8.240 nan 0.000 0.454 238 L N 1.050 122.259 121.223 -0.023 0.000 2.131 238 L HA 0.031 4.371 4.340 -0.000 0.000 0.206 238 L C 2.253 179.093 176.870 -0.051 0.000 1.087 238 L CA 1.877 56.702 54.840 -0.026 0.000 0.767 238 L CB -0.362 41.688 42.059 -0.015 0.000 0.917 238 L HN 0.412 nan 8.230 nan 0.000 0.441 239 G N -0.671 108.083 108.800 -0.078 0.000 2.408 239 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.215 239 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.215 239 G C 1.460 176.265 174.900 -0.158 0.000 1.156 239 G CA 0.702 45.743 45.100 -0.099 0.000 0.793 239 G HN 0.417 nan 8.290 nan 0.000 0.535 240 A N -0.746 121.906 122.820 -0.280 0.000 2.390 240 A HA 0.515 4.835 4.320 -0.000 0.000 0.232 240 A C 1.825 179.262 177.584 -0.246 0.000 1.233 240 A CA 1.144 52.926 52.037 -0.425 0.000 0.907 240 A CB -0.103 18.276 19.000 -1.036 0.000 0.967 240 A HN 1.524 nan 8.150 nan 0.000 0.512 241 G N -1.080 107.651 108.800 -0.114 0.000 2.160 241 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.251 241 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.251 241 G C -0.116 174.899 174.900 0.192 0.000 1.008 241 G CA 0.339 45.460 45.100 0.034 0.000 0.724 241 G HN 0.342 nan 8.290 nan 0.000 0.514 242 Y N 0.257 120.555 120.300 -0.002 0.000 2.411 242 Y HA 0.411 4.961 4.550 -0.000 0.000 0.333 242 Y C -0.770 175.138 175.900 0.012 0.000 1.186 242 Y CA -2.632 55.472 58.100 0.007 0.000 1.381 242 Y CB -0.303 38.175 38.460 0.029 0.000 1.273 242 Y HN 0.070 nan 8.280 nan 0.000 0.546 246 P HA -0.118 nan 4.420 nan 0.000 0.216 246 P C 1.333 178.454 177.300 -0.297 0.000 1.150 246 P CA 1.328 64.324 63.100 -0.174 0.000 0.843 246 P CB 0.073 31.495 31.700 -0.465 0.000 0.787 247 F N 0.733 120.657 119.950 -0.043 0.000 2.293 247 F HA -0.010 4.517 4.527 -0.000 0.000 0.297 247 F C 2.517 178.476 175.800 0.265 0.000 1.089 247 F CA 0.963 58.926 58.000 -0.062 0.000 1.377 247 F CB -0.946 37.929 39.000 -0.208 0.000 1.051 247 F HN -0.057 nan 8.300 nan 0.000 0.511 248 E N 0.196 120.670 120.200 0.458 0.000 2.072 248 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 248 E C 2.052 178.843 176.600 0.319 0.000 0.985 248 E CA 1.113 57.750 56.400 0.395 0.000 0.801 248 E CB -0.392 29.436 29.700 0.213 0.000 0.750 248 E HN 0.261 nan 8.360 nan 0.000 0.452 249 L N 1.031 122.389 121.223 0.226 0.000 2.093 249 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 249 L C 2.005 179.006 176.870 0.219 0.000 1.085 249 L CA 1.320 56.293 54.840 0.222 0.000 0.755 249 L CB -0.192 41.960 42.059 0.155 0.000 0.904 249 L HN 0.110 nan 8.230 nan 0.000 0.435 250 L N -0.754 120.561 121.223 0.154 0.000 2.046 250 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 250 L C 2.171 179.191 176.870 0.250 0.000 1.077 250 L CA 1.336 56.271 54.840 0.158 0.000 0.747 250 L CB -0.633 41.493 42.059 0.111 0.000 0.896 250 L HN 0.290 nan 8.230 nan 0.000 0.432 251 D N -1.169 119.438 120.400 0.345 0.000 2.117 251 D HA -0.226 4.414 4.640 -0.000 0.000 0.198 251 D C 1.876 178.268 176.300 0.153 0.000 0.982 251 D CA 1.108 55.285 54.000 0.294 0.000 0.828 251 D CB -0.154 40.906 40.800 0.433 0.000 0.967 251 D HN 0.281 nan 8.370 nan 0.000 0.464 252 Y N 1.661 121.997 120.300 0.060 0.000 2.224 252 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 252 Y C 2.033 177.949 175.900 0.028 0.000 1.146 252 Y CA 1.220 59.327 58.100 0.013 0.000 1.182 252 Y CB -0.164 38.324 38.460 0.047 0.000 0.983 252 Y HN -0.074 nan 8.280 nan 0.000 0.524 253 V N -1.981 117.919 119.914 -0.022 0.000 3.541 253 V HA 0.459 4.578 4.120 -0.000 0.000 0.267 253 V C 0.830 176.880 176.094 -0.073 0.000 1.213 253 V CA 0.423 62.661 62.300 -0.104 0.000 1.149 253 V CB -0.856 30.983 31.823 0.026 0.000 0.822 253 V HN 0.677 nan 8.190 nan 0.000 0.462 254 G N 0.294 109.079 108.800 -0.024 0.000 3.409 254 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 254 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 254 G C -0.229 174.660 174.900 -0.018 0.000 1.017 254 G CA -0.112 44.976 45.100 -0.019 0.000 0.854 254 G HN 0.309 nan 8.290 nan 0.000 0.508 255 L N 1.517 122.751 121.223 0.018 0.000 2.093 255 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 255 L C 2.868 179.659 176.870 -0.132 0.000 1.085 255 L CA 1.850 56.696 54.840 0.009 0.000 0.755 255 L CB -0.423 41.666 42.059 0.050 0.000 0.904 255 L HN 0.846 nan 8.230 nan 0.000 0.435 256 D N -0.778 119.401 120.400 -0.369 0.000 2.097 256 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 256 D C 1.811 177.934 176.300 -0.295 0.000 0.984 256 D CA 1.863 55.525 54.000 -0.563 0.000 0.826 256 D CB -0.690 39.282 40.800 -1.380 0.000 0.973 256 D HN 0.193 nan 8.370 nan 0.000 0.460 257 T N 0.774 115.186 114.554 -0.238 0.000 2.652 257 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 257 T C 2.111 176.775 174.700 -0.060 0.000 1.039 257 T CA 2.493 64.524 62.100 -0.115 0.000 1.153 257 T CB -0.787 68.026 68.868 -0.092 0.000 0.863 257 T HN 0.277 nan 8.240 nan 0.000 0.428 258 T N 1.700 116.210 114.554 -0.074 0.000 2.652 258 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 258 T C 1.958 176.589 174.700 -0.115 0.000 1.039 258 T CA 1.468 63.519 62.100 -0.081 0.000 1.153 258 T CB -0.270 68.581 68.868 -0.028 0.000 0.863 258 T HN 0.410 nan 8.240 nan 0.000 0.428 259 K N 0.000 120.353 120.400 -0.079 0.000 2.074 259 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 259 K C 2.104 178.652 176.600 -0.086 0.000 1.048 259 K CA 1.467 57.709 56.287 -0.074 0.000 0.926 259 K CB -0.366 32.100 32.500 -0.056 0.000 0.713 259 K HN 0.283 nan 8.250 nan 0.000 0.444 260 F N 1.778 121.598 119.950 -0.217 0.000 2.095 260 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 260 F C 1.799 177.414 175.800 -0.309 0.000 1.104 260 F CA 1.439 59.306 58.000 -0.221 0.000 1.232 260 F CB -0.238 38.639 39.000 -0.204 0.000 0.987 260 F HN -0.006 nan 8.300 nan 0.000 0.475 261 I N -0.797 119.477 120.570 -0.493 0.000 2.179 261 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 261 I C 2.254 177.668 176.117 -1.172 0.000 1.088 261 I CA 1.282 62.036 61.300 -0.909 0.000 1.357 261 I CB -0.712 36.797 38.000 -0.818 0.000 1.051 261 I HN -0.037 nan 8.210 nan 0.000 0.409 262 V N 0.684 120.156 119.914 -0.738 0.000 2.343 262 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 262 V C 2.076 178.018 176.094 -0.253 0.000 1.051 262 V CA 1.875 63.916 62.300 -0.431 0.000 1.036 262 V CB -0.723 31.021 31.823 -0.131 0.000 0.654 262 V HN 0.405 nan 8.190 nan 0.000 0.451 263 D N 0.791 121.043 120.400 -0.246 0.000 2.149 263 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 263 D C 2.199 178.407 176.300 -0.154 0.000 0.990 263 D CA 1.736 55.665 54.000 -0.118 0.000 0.839 263 D CB -0.457 40.283 40.800 -0.099 0.000 0.948 263 D HN 0.497 nan 8.370 nan 0.000 0.460 264 G N 0.573 109.126 108.800 -0.411 0.000 2.433 264 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 264 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 264 G C 1.290 176.096 174.900 -0.156 0.000 1.186 264 G CA 0.404 45.272 45.100 -0.386 0.000 0.779 264 G HN 0.225 nan 8.290 nan 0.000 0.543 265 W N 0.262 121.370 121.300 -0.320 0.000 2.392 265 W HA 0.041 4.701 4.660 -0.000 0.000 0.279 265 W C 2.126 178.480 176.519 -0.275 0.000 1.225 265 W CA 0.747 57.822 57.345 -0.449 0.000 1.233 265 W CB -1.150 27.730 29.460 -0.966 0.000 1.122 265 W HN 0.439 nan 8.180 nan 0.000 0.561 266 H N 0.106 119.179 119.070 0.005 0.000 2.363 266 H HA -0.028 4.528 4.556 -0.000 0.000 0.301 266 H C 1.169 176.525 175.328 0.046 0.000 1.074 266 H CA 1.800 57.901 56.048 0.087 0.000 1.354 266 H CB -0.011 29.793 29.762 0.071 0.000 1.397 266 H HN 0.094 nan 8.280 nan 0.000 0.516 270 A N 0.919 123.649 122.820 -0.150 0.000 2.272 270 A HA -0.122 4.198 4.320 -0.000 0.000 0.213 270 A C 1.767 179.313 177.584 -0.065 0.000 1.183 270 A CA 0.979 52.811 52.037 -0.341 0.000 0.719 270 A CB -0.052 18.686 19.000 -0.438 0.000 0.771 270 A HN 0.405 nan 8.150 nan 0.000 0.484 271 E N 0.189 120.390 120.200 0.001 0.000 2.099 271 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 271 E C 0.522 177.147 176.600 0.042 0.000 0.962 271 E CA -0.092 56.323 56.400 0.024 0.000 0.826 271 E CB -0.610 29.093 29.700 0.006 0.000 0.788 271 E HN 0.552 nan 8.360 nan 0.000 0.461 272 N N 3.458 122.182 118.700 0.039 0.000 2.301 272 N HA -0.073 4.667 4.740 -0.000 0.000 0.267 272 N C -1.586 173.903 175.510 -0.034 0.000 1.304 272 N CA -0.574 52.457 53.050 -0.031 0.000 0.851 272 N CB 0.936 39.361 38.487 -0.103 0.000 1.070 272 N HN -0.080 nan 8.380 nan 0.000 0.483 273 P HA -0.119 nan 4.420 nan 0.000 0.225 273 P C 1.371 178.636 177.300 -0.057 0.000 1.148 273 P CA 0.843 63.929 63.100 -0.022 0.000 0.779 273 P CB 0.383 32.071 31.700 -0.020 0.000 0.780 274 L N -1.087 120.025 121.223 -0.186 0.000 2.291 274 L HA -0.065 4.275 4.340 -0.000 0.000 0.214 274 L C 1.907 178.724 176.870 -0.088 0.000 1.120 274 L CA 1.187 55.905 54.840 -0.202 0.000 0.799 274 L CB -0.858 40.996 42.059 -0.342 0.000 0.925 274 L HN 0.142 nan 8.230 nan 0.000 0.446 275 H N -2.184 116.969 119.070 0.139 0.000 2.549 275 H HA 0.138 4.694 4.556 -0.000 0.000 0.279 275 H C 0.223 175.575 175.328 0.039 0.000 1.018 275 H CA -0.671 55.486 56.048 0.182 0.000 1.175 275 H CB 0.419 30.364 29.762 0.305 0.000 1.485 275 H HN 0.133 nan 8.280 nan 0.000 0.543 276 Q N 3.092 122.938 119.800 0.076 0.000 2.286 276 Q HA 0.041 4.381 4.340 -0.000 0.000 0.290 276 Q C -2.028 173.879 176.000 -0.155 0.000 1.049 276 Q CA -1.282 54.469 55.803 -0.086 0.000 0.923 276 Q CB 0.411 29.150 28.738 0.003 0.000 1.183 276 Q HN 0.375 nan 8.270 nan 0.000 0.383 277 P HA -0.051 nan 4.420 nan 0.000 0.267 277 P C -0.472 176.794 177.300 -0.055 0.000 1.200 277 P CA 0.013 63.009 63.100 -0.173 0.000 0.772 277 P CB 0.741 32.326 31.700 -0.192 0.000 0.855 278 S N 2.611 118.307 115.700 -0.008 0.000 2.438 278 S HA 0.380 4.850 4.470 -0.000 0.000 0.316 278 S C -1.665 172.964 174.600 0.049 0.000 1.084 278 S CA -1.928 56.298 58.200 0.043 0.000 1.107 278 S CB 0.667 63.924 63.200 0.095 0.000 0.981 278 S HN 0.153 nan 8.310 nan 0.000 0.466 279 P HA -0.102 nan 4.420 nan 0.000 0.215 279 P C 1.397 178.730 177.300 0.053 0.000 1.157 279 P CA 1.195 64.318 63.100 0.037 0.000 0.874 279 P CB 0.142 31.860 31.700 0.030 0.000 0.790 280 S N -0.737 115.020 115.700 0.096 0.000 2.368 280 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 280 S C 1.779 176.426 174.600 0.079 0.000 1.030 280 S CA 0.996 59.272 58.200 0.126 0.000 0.999 280 S CB -1.141 62.228 63.200 0.281 0.000 0.844 280 S HN 0.060 nan 8.310 nan 0.000 0.459 281 L N 2.736 124.037 121.223 0.129 0.000 2.056 281 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 281 L C 1.689 178.567 176.870 0.013 0.000 1.078 281 L CA 1.656 56.543 54.840 0.079 0.000 0.749 281 L CB -0.846 41.295 42.059 0.137 0.000 0.901 281 L HN 0.152 nan 8.230 nan 0.000 0.433 282 N N 0.067 118.780 118.700 0.023 0.000 2.106 282 N HA -0.227 4.513 4.740 -0.000 0.000 0.188 282 N C 1.830 177.348 175.510 0.013 0.000 1.029 282 N CA 1.491 54.549 53.050 0.014 0.000 0.848 282 N CB -0.318 38.178 38.487 0.014 0.000 1.007 282 N HN 0.421 nan 8.380 nan 0.000 0.423 283 K N 1.206 121.611 120.400 0.007 0.000 2.074 283 K HA -0.068 4.252 4.320 -0.000 0.000 0.209 283 K C 2.049 178.642 176.600 -0.011 0.000 1.048 283 K CA 0.916 57.203 56.287 0.001 0.000 0.926 283 K CB -0.114 32.385 32.500 -0.001 0.000 0.713 283 K HN 0.096 nan 8.250 nan 0.000 0.444 284 L N 0.344 121.538 121.223 -0.049 0.000 2.093 284 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 284 L C 2.342 179.236 176.870 0.041 0.000 1.085 284 L CA 0.671 55.470 54.840 -0.069 0.000 0.755 284 L CB -0.269 41.651 42.059 -0.232 0.000 0.904 284 L HN 0.049 nan 8.230 nan 0.000 0.435 285 V N -0.029 119.928 119.914 0.073 0.000 2.453 285 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 285 V C 2.733 178.960 176.094 0.221 0.000 1.048 285 V CA 1.556 63.977 62.300 0.202 0.000 1.049 285 V CB -0.720 31.137 31.823 0.056 0.000 0.672 285 V HN 0.444 nan 8.190 nan 0.000 0.457 286 A N 1.229 124.108 122.820 0.099 0.000 1.841 286 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 286 A C 1.843 179.458 177.584 0.051 0.000 1.199 286 A CA 1.806 53.885 52.037 0.070 0.000 0.621 286 A CB -0.612 18.409 19.000 0.035 0.000 0.835 286 A HN 0.754 nan 8.150 nan 0.000 0.445 287 E N 0.552 120.764 120.200 0.021 0.000 2.528 287 E HA 0.033 4.383 4.350 -0.000 0.000 0.237 287 E C -0.705 175.858 176.600 -0.062 0.000 1.408 287 E CA -0.078 56.311 56.400 -0.018 0.000 1.571 287 E CB -0.882 28.805 29.700 -0.022 0.000 1.395 287 E HN 0.455 nan 8.360 nan 0.000 0.438 288 N N 1.941 120.596 118.700 -0.076 0.000 2.702 288 N HA -0.194 4.546 4.740 -0.000 0.000 0.255 288 N C -1.008 174.236 175.510 -0.444 0.000 0.983 288 N CA 1.067 53.895 53.050 -0.370 0.000 0.768 288 N CB -0.701 37.534 38.487 -0.420 0.000 0.918 288 N HN 0.513 nan 8.380 nan 0.000 0.540 289 K N 0.598 120.924 120.400 -0.123 0.000 2.423 289 K HA 0.216 4.536 4.320 -0.000 0.000 0.234 289 K C 0.172 176.898 176.600 0.210 0.000 1.051 289 K CA -0.500 55.766 56.287 -0.036 0.000 1.021 289 K CB 0.357 32.845 32.500 -0.021 0.000 1.474 289 K HN -0.042 nan 8.250 nan 0.000 0.474 290 F N 1.065 121.001 119.950 -0.023 0.000 2.797 290 F HA 0.171 4.698 4.527 -0.000 0.000 0.302 290 F C 1.483 177.281 175.800 -0.004 0.000 1.130 290 F CA -0.192 57.794 58.000 -0.023 0.000 1.387 290 F CB -0.444 38.537 39.000 -0.032 0.000 1.107 290 F HN 0.753 nan 8.300 nan 0.000 0.577 291 G N 0.175 109.091 108.800 0.194 0.000 2.384 291 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.200 291 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.200 291 G C 0.939 175.830 174.900 -0.015 0.000 1.205 291 G CA -0.198 44.983 45.100 0.135 0.000 1.116 291 G HN 0.048 nan 8.290 nan 0.000 0.547 292 K N 0.963 121.214 120.400 -0.248 0.000 2.044 292 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 292 K C 2.628 179.153 176.600 -0.126 0.000 1.049 292 K CA 2.082 58.129 56.287 -0.400 0.000 0.927 292 K CB -0.296 31.979 32.500 -0.376 0.000 0.713 292 K HN 0.578 nan 8.250 nan 0.000 0.443 293 K N -0.345 120.021 120.400 -0.057 0.000 2.442 293 K HA -0.071 4.249 4.320 -0.000 0.000 0.198 293 K C 0.778 177.380 176.600 0.004 0.000 1.044 293 K CA 1.550 57.830 56.287 -0.012 0.000 0.948 293 K CB 0.141 32.647 32.500 0.011 0.000 0.762 293 K HN -0.067 nan 8.250 nan 0.000 0.472 294 T N -0.541 114.018 114.554 0.007 0.000 3.040 294 T HA 0.239 4.589 4.350 -0.000 0.000 0.266 294 T C 0.946 175.649 174.700 0.005 0.000 1.005 294 T CA 0.141 62.220 62.100 -0.034 0.000 0.906 294 T CB 1.001 69.799 68.868 -0.117 0.000 1.082 294 T HN 0.537 nan 8.240 nan 0.000 0.531 295 G N 2.002 110.834 108.800 0.053 0.000 2.205 295 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.261 295 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.261 295 G C -0.043 175.005 174.900 0.247 0.000 0.980 295 G CA 0.436 45.616 45.100 0.134 0.000 0.632 295 G HN 0.596 nan 8.290 nan 0.000 0.533 296 E N -1.208 119.118 120.200 0.210 0.000 2.388 296 E HA 0.532 4.882 4.350 -0.000 0.000 0.289 296 E C 0.421 177.138 176.600 0.195 0.000 0.944 296 E CA 0.025 56.576 56.400 0.252 0.000 0.792 296 E CB 0.691 30.465 29.700 0.122 0.000 1.239 296 E HN 0.642 nan 8.360 nan 0.000 0.412 297 G N 2.115 111.072 108.800 0.262 0.000 3.341 297 G HA2 0.149 4.109 3.960 -0.000 0.000 0.186 297 G HA3 0.149 4.109 3.960 -0.000 0.000 0.186 297 G C 0.009 174.915 174.900 0.011 0.000 1.430 297 G CA -0.204 44.980 45.100 0.139 0.000 0.961 297 G HN 0.424 nan 8.290 nan 0.000 0.767 298 F N 0.166 120.192 119.950 0.126 0.000 2.367 298 F HA 0.367 4.894 4.527 -0.000 0.000 0.298 298 F C 0.496 176.095 175.800 -0.335 0.000 1.094 298 F CA 0.568 58.492 58.000 -0.127 0.000 1.409 298 F CB 0.074 38.963 39.000 -0.185 0.000 1.064 298 F HN 0.000 nan 8.300 nan 0.000 0.528 299 Y N -0.593 119.865 120.300 0.264 0.000 2.598 299 Y HA 0.449 4.999 4.550 -0.000 0.000 0.340 299 Y C -0.141 175.701 175.900 -0.096 0.000 1.038 299 Y CA -1.892 56.199 58.100 -0.016 0.000 1.100 299 Y CB 1.011 39.344 38.460 -0.211 0.000 1.281 299 Y HN -0.385 nan 8.280 nan 0.000 0.488 300 K N 1.679 122.047 120.400 -0.053 0.000 2.185 300 K HA 0.456 4.775 4.320 -0.000 0.000 0.269 300 K C -1.781 174.692 176.600 -0.211 0.000 0.987 300 K CA -0.600 55.675 56.287 -0.020 0.000 0.865 300 K CB 0.933 33.441 32.500 0.013 0.000 1.090 300 K HN 0.472 nan 8.250 nan 0.000 0.450 301 Y N 1.435 121.791 120.300 0.094 0.000 2.429 301 Y HA 0.320 4.870 4.550 -0.000 0.000 0.342 301 Y C 0.757 176.688 175.900 0.052 0.000 1.004 301 Y CA -0.589 57.556 58.100 0.076 0.000 1.075 301 Y CB 1.090 39.605 38.460 0.091 0.000 1.214 301 Y HN 0.754 nan 8.280 nan 0.000 0.455 302 K N 0.000 120.505 120.400 0.175 0.000 2.780 302 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 302 K CA 0.000 56.352 56.287 0.109 0.000 0.838 302 K CB 0.000 32.567 32.500 0.112 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543