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 3kaj_1_B DATA FIRST_RESID 29 DATA SEQUENCE FDYHRIDQKL LQNIVYDALV WSTLNCLLVG DKSVQRSGRV PGVGLVHLPL DATA SEQUENCE SLLPGPFPES HWKQGCELAP IFNELVDRVS LDGKFLQESL XXXXXXDEFT DATA SEQUENCE SRLLDIHSKM LQINKXXXIR MGIVRSDYMI DEKTKSLLQI EMNTISTSFA DATA SEQUENCE LIGCLMTGLH KSLLSQYGKF LGLNSNRVPA NNAVDQSAEA LAKAWSEYNN DATA SEQUENCE PRAAILVVVQ VEERNMYEQH YISALLREKH HIRSIRKTLT EIDQEGKILP DATA SEQUENCE DGTLSVDGQA ISVVYFRAGY TPKDYPSESE WRARLLMEQS SAIKCPTISY DATA SEQUENCE HLVGTKKIQQ ELAKPGVLER FVENKDHIAK LRACFAGLWS LEDSDIVKKA DATA SEQUENCE IENPELFVMK PQRXXXGNNI YGDELRETLL KLQXXXXXXX AAYILMQRIF DATA SEQUENCE PATSPAILVR DGNWDTGHVI SEAGIFGTYL RNKDKIIINN ESGYMVRTKI DATA SEQUENCE SSXXXXXXXX XXGVVDTVYL T 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 29 F HA 0.000 nan 4.527 nan 0.000 0.279 29 F C 0.000 175.389 175.800 -0.686 0.000 0.967 29 F CA 0.000 57.619 58.000 -0.635 0.000 1.383 29 F CB 0.000 38.489 39.000 -0.852 0.000 1.145 30 D N 1.331 121.499 120.400 -0.387 0.000 2.828 30 D HA -0.227 4.411 4.640 -0.003 0.000 0.241 30 D C 0.195 176.400 176.300 -0.160 0.000 1.142 30 D CA 0.900 54.740 54.000 -0.266 0.000 0.755 30 D CB -1.404 39.320 40.800 -0.127 0.000 1.014 30 D HN 0.562 nan 8.370 nan 0.000 0.420 31 Y N -0.942 119.363 120.300 0.009 0.000 2.561 31 Y HA -0.009 4.539 4.550 -0.003 0.000 0.291 31 Y C 2.360 178.328 175.900 0.113 0.000 1.141 31 Y CA 0.424 58.540 58.100 0.027 0.000 1.303 31 Y CB 0.054 38.522 38.460 0.015 0.000 1.015 31 Y HN 0.487 nan 8.280 nan 0.000 0.547 32 H N 0.409 119.531 119.070 0.087 0.000 2.491 32 H HA -0.112 4.442 4.556 -0.003 0.000 0.290 32 H C 2.223 177.580 175.328 0.049 0.000 1.050 32 H CA 0.841 56.924 56.048 0.058 0.000 1.309 32 H CB 0.166 29.955 29.762 0.045 0.000 1.392 32 H HN 0.471 nan 8.280 nan 0.000 0.554 33 R N 1.570 122.169 120.500 0.165 0.000 2.073 33 R HA -0.022 4.316 4.340 -0.003 0.000 0.229 33 R C 0.784 177.124 176.300 0.066 0.000 1.120 33 R CA 0.398 56.556 56.100 0.098 0.000 0.967 33 R CB -0.580 29.762 30.300 0.069 0.000 0.862 33 R HN 0.048 nan 8.270 nan 0.000 0.436 34 I N 4.490 125.088 120.570 0.047 0.000 2.906 34 I HA -0.167 4.001 4.170 -0.003 0.000 0.302 34 I C 0.576 176.659 176.117 -0.057 0.000 1.220 34 I CA 0.374 61.656 61.300 -0.030 0.000 1.441 34 I CB 0.008 37.940 38.000 -0.113 0.000 1.336 34 I HN 0.416 nan 8.210 nan 0.000 0.565 35 D N 6.302 126.667 120.400 -0.058 0.000 2.362 35 D HA -0.053 4.585 4.640 -0.003 0.000 0.242 35 D C 0.806 177.056 176.300 -0.084 0.000 1.132 35 D CA -0.496 53.482 54.000 -0.037 0.000 0.907 35 D CB 1.095 41.891 40.800 -0.007 0.000 1.195 35 D HN 0.791 nan 8.370 nan 0.000 0.429 36 Q N 1.779 121.568 119.800 -0.017 0.000 2.118 36 Q HA -0.301 4.037 4.340 -0.003 0.000 0.211 36 Q C 1.883 177.849 176.000 -0.055 0.000 0.998 36 Q CA 1.803 57.617 55.803 0.017 0.000 0.872 36 Q CB -0.027 28.802 28.738 0.153 0.000 0.925 36 Q HN 0.533 nan 8.270 nan 0.000 0.414 37 K N 0.111 120.485 120.400 -0.043 0.000 2.026 37 K HA -0.188 4.130 4.320 -0.003 0.000 0.208 37 K C 2.127 178.652 176.600 -0.126 0.000 1.048 37 K CA 1.446 57.700 56.287 -0.054 0.000 0.929 37 K CB -0.319 32.163 32.500 -0.030 0.000 0.713 37 K HN 0.370 nan 8.250 nan 0.000 0.439 38 L N 1.981 123.097 121.223 -0.177 0.000 2.005 38 L HA -0.144 4.194 4.340 -0.003 0.000 0.207 38 L C 2.375 179.015 176.870 -0.384 0.000 1.072 38 L CA 1.528 56.207 54.840 -0.268 0.000 0.744 38 L CB -0.883 40.972 42.059 -0.340 0.000 0.895 38 L HN 0.313 nan 8.230 nan 0.000 0.433 39 L N -1.269 119.694 121.223 -0.433 0.000 2.131 39 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 39 L C 2.223 178.702 176.870 -0.652 0.000 1.092 39 L CA 1.701 56.177 54.840 -0.606 0.000 0.759 39 L CB -1.423 40.214 42.059 -0.703 0.000 0.903 39 L HN 0.393 nan 8.230 nan 0.000 0.435 40 Q N 0.058 119.578 119.800 -0.468 0.000 2.135 40 Q HA -0.193 4.145 4.340 -0.003 0.000 0.204 40 Q C 1.908 177.817 176.000 -0.151 0.000 0.981 40 Q CA 1.700 57.358 55.803 -0.242 0.000 0.856 40 Q CB -0.215 28.511 28.738 -0.019 0.000 0.902 40 Q HN 0.657 nan 8.270 nan 0.000 0.425 41 N N 0.197 118.786 118.700 -0.184 0.000 2.250 41 N HA -0.041 4.698 4.740 -0.003 0.000 0.181 41 N C 1.676 177.109 175.510 -0.128 0.000 1.017 41 N CA 0.898 53.887 53.050 -0.101 0.000 0.866 41 N CB -0.002 38.434 38.487 -0.085 0.000 0.985 41 N HN 0.257 nan 8.380 nan 0.000 0.429 42 I N 0.000 120.325 120.570 -0.408 0.000 2.353 42 I HA -0.142 4.026 4.170 -0.003 0.000 0.248 42 I C 1.940 177.897 176.117 -0.267 0.000 1.119 42 I CA 0.559 61.529 61.300 -0.550 0.000 1.417 42 I CB -0.178 37.324 38.000 -0.831 0.000 1.078 42 I HN -0.104 nan 8.210 nan 0.000 0.421 43 V N 0.453 120.203 119.914 -0.273 0.000 2.307 43 V HA -0.319 3.799 4.120 -0.003 0.000 0.245 43 V C 2.359 178.425 176.094 -0.047 0.000 1.045 43 V CA 1.922 64.111 62.300 -0.185 0.000 1.024 43 V CB -0.742 30.932 31.823 -0.247 0.000 0.651 43 V HN 0.376 nan 8.190 nan 0.000 0.449 44 Y N 1.449 121.691 120.300 -0.097 0.000 2.114 44 Y HA -0.307 4.241 4.550 -0.004 0.000 0.282 44 Y C 2.375 178.272 175.900 -0.005 0.000 1.165 44 Y CA 2.281 60.361 58.100 -0.034 0.000 1.148 44 Y CB -0.243 38.209 38.460 -0.013 0.000 0.972 44 Y HN 0.334 nan 8.280 nan 0.000 0.504 45 D N -0.278 120.221 120.400 0.164 0.000 2.144 45 D HA -0.128 4.510 4.640 -0.003 0.000 0.200 45 D C 2.229 178.575 176.300 0.077 0.000 0.978 45 D CA 1.298 55.389 54.000 0.152 0.000 0.833 45 D CB -0.531 40.414 40.800 0.242 0.000 0.961 45 D HN 0.482 nan 8.370 nan 0.000 0.470 46 A N 0.402 123.229 122.820 0.010 0.000 1.930 46 A HA -0.075 4.243 4.320 -0.003 0.000 0.217 46 A C 2.307 179.882 177.584 -0.015 0.000 1.175 46 A CA 0.744 52.783 52.037 0.005 0.000 0.627 46 A CB -0.623 18.343 19.000 -0.058 0.000 0.815 46 A HN 0.200 nan 8.150 nan 0.000 0.443 47 L N -0.733 120.407 121.223 -0.138 0.000 2.093 47 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 47 L C 2.493 179.274 176.870 -0.147 0.000 1.085 47 L CA 0.718 55.429 54.840 -0.215 0.000 0.755 47 L CB -0.510 41.367 42.059 -0.304 0.000 0.904 47 L HN 0.228 nan 8.230 nan 0.000 0.435 48 V N -0.901 118.905 119.914 -0.179 0.000 2.261 48 V HA -0.321 3.797 4.120 -0.003 0.000 0.246 48 V C 2.102 178.194 176.094 -0.002 0.000 1.047 48 V CA 2.191 64.413 62.300 -0.129 0.000 1.015 48 V CB -0.585 31.163 31.823 -0.126 0.000 0.642 48 V HN 0.602 nan 8.190 nan 0.000 0.446 49 W N 0.682 121.932 121.300 -0.083 0.000 2.363 49 W HA -0.198 4.461 4.660 -0.002 0.000 0.296 49 W C 2.748 179.239 176.519 -0.046 0.000 1.212 49 W CA 1.885 59.202 57.345 -0.045 0.000 1.260 49 W CB -0.087 29.359 29.460 -0.024 0.000 1.131 49 W HN 0.135 nan 8.180 nan 0.000 0.530 50 S N -0.363 115.505 115.700 0.279 0.000 2.356 50 S HA -0.208 4.260 4.470 -0.003 0.000 0.223 50 S C 1.640 176.245 174.600 0.007 0.000 1.032 50 S CA 2.015 60.330 58.200 0.193 0.000 1.005 50 S CB -0.882 62.412 63.200 0.157 0.000 0.867 50 S HN 0.319 nan 8.310 nan 0.000 0.449 51 T N 2.976 117.512 114.554 -0.031 0.000 2.708 51 T HA 0.024 4.372 4.350 -0.003 0.000 0.266 51 T C 1.778 176.396 174.700 -0.137 0.000 1.037 51 T CA 1.004 63.061 62.100 -0.073 0.000 1.146 51 T CB -0.505 68.322 68.868 -0.069 0.000 0.865 51 T HN 0.236 nan 8.240 nan 0.000 0.435 52 L N 1.064 122.171 121.223 -0.193 0.000 2.191 52 L HA -0.041 4.297 4.340 -0.003 0.000 0.212 52 L C 1.851 178.522 176.870 -0.331 0.000 1.103 52 L CA 0.966 55.655 54.840 -0.252 0.000 0.769 52 L CB -0.360 41.525 42.059 -0.290 0.000 0.908 52 L HN 0.296 nan 8.230 nan 0.000 0.438 53 N N -1.538 116.892 118.700 -0.450 0.000 2.204 53 N HA 0.051 4.789 4.740 -0.003 0.000 0.219 53 N C 0.224 175.598 175.510 -0.227 0.000 1.151 53 N CA 0.106 52.866 53.050 -0.482 0.000 0.867 53 N CB 0.734 38.562 38.487 -1.098 0.000 1.043 53 N HN 0.167 nan 8.380 nan 0.000 0.516 54 C N 1.332 120.543 119.300 -0.148 0.000 4.454 54 C HA -0.201 4.258 4.460 -0.003 0.000 0.301 54 C C 0.395 175.375 174.990 -0.016 0.000 1.366 54 C CA -0.293 58.680 59.018 -0.074 0.000 2.016 54 C CB -2.178 25.547 27.740 -0.025 0.000 1.253 54 C HN 0.382 nan 8.230 nan 0.000 0.770 55 L N 2.200 123.435 121.223 0.019 0.000 2.536 55 L HA 0.616 4.954 4.340 -0.003 0.000 0.242 55 L C -0.090 176.830 176.870 0.084 0.000 1.280 55 L CA 0.579 55.474 54.840 0.090 0.000 1.221 55 L CB -0.408 41.761 42.059 0.184 0.000 1.449 55 L HN 0.418 nan 8.230 nan 0.000 0.405 56 L N 2.445 123.699 121.223 0.052 0.000 2.409 56 L HA 0.770 5.108 4.340 -0.003 0.000 0.262 56 L C -0.807 176.109 176.870 0.076 0.000 0.992 56 L CA -0.993 53.858 54.840 0.019 0.000 0.817 56 L CB 2.404 44.405 42.059 -0.097 0.000 1.350 56 L HN 0.098 nan 8.230 nan 0.000 0.411 57 V N -1.560 118.403 119.914 0.082 0.000 3.130 57 V HA 0.814 4.932 4.120 -0.003 0.000 0.310 57 V C 0.255 176.437 176.094 0.146 0.000 1.158 57 V CA -0.846 61.556 62.300 0.171 0.000 1.029 57 V CB 1.563 33.465 31.823 0.132 0.000 1.057 57 V HN 0.767 nan 8.190 nan 0.000 0.436 58 G N 0.670 109.597 108.800 0.213 0.000 2.305 58 G HA2 0.239 4.198 3.960 -0.003 0.000 0.243 58 G HA3 0.239 4.198 3.960 -0.003 0.000 0.243 58 G C -0.195 174.748 174.900 0.072 0.000 1.288 58 G CA 0.192 45.379 45.100 0.144 0.000 0.901 58 G HN 0.914 nan 8.290 nan 0.000 0.516 59 D N 2.071 122.498 120.400 0.044 0.000 2.371 59 D HA 0.047 4.685 4.640 -0.003 0.000 0.256 59 D C 1.470 177.781 176.300 0.018 0.000 1.193 59 D CA -0.176 53.834 54.000 0.017 0.000 0.881 59 D CB 0.786 41.592 40.800 0.009 0.000 1.143 59 D HN 0.388 nan 8.370 nan 0.000 0.473 60 K N 1.498 121.906 120.400 0.013 0.000 2.127 60 K HA -0.190 4.128 4.320 -0.003 0.000 0.208 60 K C 1.742 178.347 176.600 0.009 0.000 1.047 60 K CA 1.681 57.975 56.287 0.012 0.000 0.927 60 K CB -0.072 32.434 32.500 0.009 0.000 0.716 60 K HN 0.462 nan 8.250 nan 0.000 0.450 61 S N -0.079 115.625 115.700 0.007 0.000 2.562 61 S HA 0.023 4.491 4.470 -0.003 0.000 0.221 61 S C 0.649 175.254 174.600 0.008 0.000 0.975 61 S CA -0.237 57.967 58.200 0.006 0.000 0.918 61 S CB 0.170 63.372 63.200 0.004 0.000 0.772 61 S HN -0.074 nan 8.310 nan 0.000 0.531 62 V N 3.972 123.893 119.914 0.012 0.000 2.328 62 V HA 0.263 4.381 4.120 -0.003 0.000 0.278 62 V C 1.339 177.441 176.094 0.014 0.000 1.021 62 V CA -0.747 61.562 62.300 0.014 0.000 0.838 62 V CB 1.374 33.208 31.823 0.018 0.000 0.999 62 V HN 0.426 nan 8.190 nan 0.000 0.447 63 Q N 5.602 125.408 119.800 0.010 0.000 2.226 63 Q HA -0.174 4.164 4.340 -0.003 0.000 0.204 63 Q C 1.416 177.421 176.000 0.008 0.000 0.975 63 Q CA 1.599 57.407 55.803 0.007 0.000 0.866 63 Q CB -0.139 28.601 28.738 0.004 0.000 0.915 63 Q HN 0.720 nan 8.270 nan 0.000 0.440 64 R N 1.044 121.551 120.500 0.012 0.000 2.300 64 R HA 0.103 4.441 4.340 -0.003 0.000 0.199 64 R C 2.343 178.657 176.300 0.024 0.000 0.920 64 R CA 0.687 56.795 56.100 0.014 0.000 1.046 64 R CB 0.127 30.436 30.300 0.015 0.000 0.984 64 R HN 0.478 nan 8.270 nan 0.000 0.493 65 S N -0.492 115.228 115.700 0.033 0.000 2.469 65 S HA -0.063 4.405 4.470 -0.003 0.000 0.238 65 S C 1.768 176.403 174.600 0.058 0.000 0.998 65 S CA 0.998 59.233 58.200 0.059 0.000 0.957 65 S CB 0.047 63.284 63.200 0.061 0.000 0.764 65 S HN 0.395 nan 8.310 nan 0.000 0.514 66 G N 0.253 109.067 108.800 0.023 0.000 2.986 66 G HA2 0.279 4.237 3.960 -0.003 0.000 0.213 66 G HA3 0.279 4.237 3.960 -0.003 0.000 0.213 66 G C 1.511 176.397 174.900 -0.025 0.000 1.156 66 G CA -0.384 44.713 45.100 -0.005 0.000 0.763 66 G HN 0.500 nan 8.290 nan 0.000 0.547 67 R N -1.226 119.269 120.500 -0.008 0.000 2.350 67 R HA 0.215 4.553 4.340 -0.003 0.000 0.199 67 R C -0.326 175.976 176.300 0.002 0.000 0.876 67 R CA 0.087 56.179 56.100 -0.013 0.000 1.062 67 R CB 1.041 31.334 30.300 -0.012 0.000 1.263 67 R HN 0.140 nan 8.270 nan 0.000 0.641 68 V N 4.236 124.163 119.914 0.021 0.000 2.347 68 V HA 0.304 4.422 4.120 -0.003 0.000 0.280 68 V C -2.339 173.799 176.094 0.073 0.000 1.021 68 V CA -2.152 60.167 62.300 0.032 0.000 0.847 68 V CB 1.345 33.184 31.823 0.027 0.000 0.990 68 V HN 0.011 nan 8.190 nan 0.000 0.444 69 P HA 0.326 nan 4.420 nan 0.000 0.269 69 P C 0.999 178.396 177.300 0.161 0.000 1.215 69 P CA 0.881 64.095 63.100 0.189 0.000 0.780 69 P CB 0.782 32.544 31.700 0.104 0.000 0.898 70 G N -0.097 108.819 108.800 0.194 0.000 2.195 70 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.246 70 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.246 70 G C -0.030 174.890 174.900 0.034 0.000 0.984 70 G CA 0.154 45.286 45.100 0.054 0.000 0.633 70 G HN 0.775 nan 8.290 nan 0.000 0.525 71 V N -3.000 116.954 119.914 0.066 0.000 2.864 71 V HA 0.912 5.030 4.120 -0.003 0.000 0.314 71 V C 1.167 177.291 176.094 0.050 0.000 1.073 71 V CA 0.038 62.364 62.300 0.043 0.000 0.956 71 V CB 1.408 33.253 31.823 0.036 0.000 1.023 71 V HN 2.159 nan 8.190 nan 0.000 0.435 72 G N 2.691 111.509 108.800 0.030 0.000 2.393 72 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.299 72 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.299 72 G C -0.340 174.579 174.900 0.032 0.000 0.990 72 G CA 0.850 45.967 45.100 0.029 0.000 1.118 72 G HN 1.062 nan 8.290 nan 0.000 0.513 73 L N -0.843 120.388 121.223 0.013 0.000 2.334 73 L HA 0.789 5.127 4.340 -0.003 0.000 0.277 73 L C 0.487 177.355 176.870 -0.004 0.000 1.075 73 L CA -0.877 53.960 54.840 -0.005 0.000 0.804 73 L CB 1.834 43.856 42.059 -0.062 0.000 1.174 73 L HN 0.124 nan 8.230 nan 0.000 0.438 74 V N 1.525 121.434 119.914 -0.008 0.000 3.012 74 V HA 0.352 4.470 4.120 -0.003 0.000 0.307 74 V C -0.853 175.219 176.094 -0.037 0.000 1.166 74 V CA -0.703 61.585 62.300 -0.021 0.000 0.974 74 V CB 2.216 33.995 31.823 -0.073 0.000 1.040 74 V HN 0.938 nan 8.190 nan 0.000 0.428 75 H N 4.859 123.935 119.070 0.010 0.000 2.929 75 H HA 0.356 4.910 4.556 -0.003 0.000 0.358 75 H C -0.088 175.261 175.328 0.035 0.000 1.111 75 H CA -0.549 55.511 56.048 0.020 0.000 1.409 75 H CB 0.285 30.060 29.762 0.022 0.000 1.373 75 H HN 0.488 nan 8.280 nan 0.000 0.610 76 L N 2.927 124.175 121.223 0.042 0.000 2.490 76 L HA 0.091 4.429 4.340 -0.003 0.000 0.274 76 L C -1.942 174.927 176.870 -0.001 0.000 1.201 76 L CA -1.324 53.518 54.840 0.003 0.000 0.869 76 L CB -0.115 41.972 42.059 0.046 0.000 1.123 76 L HN 0.735 nan 8.230 nan 0.000 0.484 77 P HA 0.149 nan 4.420 nan 0.000 0.267 77 P C -0.972 176.362 177.300 0.058 0.000 1.205 77 P CA 0.026 63.136 63.100 0.016 0.000 0.765 77 P CB 0.710 32.407 31.700 -0.004 0.000 0.828 78 L N 0.377 121.669 121.223 0.115 0.000 2.415 78 L HA 0.776 5.114 4.340 -0.003 0.000 0.256 78 L C -0.351 176.573 176.870 0.090 0.000 1.010 78 L CA -0.895 53.992 54.840 0.078 0.000 0.826 78 L CB 1.704 43.812 42.059 0.080 0.000 1.405 78 L HN 0.053 nan 8.230 nan 0.000 0.410 79 S N 0.411 116.168 115.700 0.095 0.000 2.499 79 S HA 0.432 4.900 4.470 -0.003 0.000 0.279 79 S C 0.756 175.446 174.600 0.151 0.000 1.219 79 S CA -0.541 57.728 58.200 0.116 0.000 1.062 79 S CB 0.772 64.052 63.200 0.133 0.000 0.978 79 S HN 0.773 nan 8.310 nan 0.000 0.489 80 L N 5.716 126.954 121.223 0.025 0.000 2.083 80 L HA 0.348 4.686 4.340 -0.003 0.000 0.209 80 L C -0.228 176.508 176.870 -0.224 0.000 1.083 80 L CA 1.789 56.586 54.840 -0.071 0.000 0.752 80 L CB -0.179 41.757 42.059 -0.205 0.000 0.899 80 L HN 0.690 nan 8.230 nan 0.000 0.433 81 L N -0.057 120.908 121.223 -0.430 0.000 2.482 81 L HA 0.424 4.762 4.340 -0.003 0.000 0.263 81 L C -2.444 174.143 176.870 -0.472 0.000 0.957 81 L CA -1.934 52.427 54.840 -0.799 0.000 0.836 81 L CB 1.982 43.354 42.059 -1.145 0.000 1.324 81 L HN -0.207 nan 8.230 nan 0.000 0.406 82 P HA 0.092 nan 4.420 nan 0.000 0.269 82 P C -0.247 177.167 177.300 0.191 0.000 1.215 82 P CA -0.062 63.038 63.100 -0.001 0.000 0.780 82 P CB 0.835 32.603 31.700 0.114 0.000 0.898 83 G N 1.767 110.633 108.800 0.111 0.000 2.451 83 G HA2 0.475 4.433 3.960 -0.003 0.000 0.303 83 G HA3 0.475 4.433 3.960 -0.003 0.000 0.303 83 G C -2.542 172.225 174.900 -0.222 0.000 1.166 83 G CA -1.558 43.514 45.100 -0.048 0.000 0.884 83 G HN 0.368 nan 8.290 nan 0.000 0.514 84 P HA 0.256 nan 4.420 nan 0.000 0.269 84 P C -1.275 175.961 177.300 -0.108 0.000 1.209 84 P CA 0.025 62.744 63.100 -0.634 0.000 0.776 84 P CB 0.860 31.971 31.700 -0.983 0.000 0.876 85 F N 3.123 122.972 119.950 -0.168 0.000 2.651 85 F HA 0.352 4.877 4.527 -0.003 0.000 0.329 85 F C -2.681 173.087 175.800 -0.053 0.000 1.186 85 F CA -2.352 55.594 58.000 -0.089 0.000 1.046 85 F CB 1.994 40.957 39.000 -0.061 0.000 1.296 85 F HN 0.121 nan 8.300 nan 0.000 0.497 86 P HA 0.042 nan 4.420 nan 0.000 0.265 86 P C 0.551 177.988 177.300 0.229 0.000 1.193 86 P CA 0.408 63.509 63.100 0.002 0.000 0.765 86 P CB 0.755 32.306 31.700 -0.249 0.000 0.823 87 E N 2.178 122.482 120.200 0.174 0.000 2.118 87 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 87 E C 1.464 178.222 176.600 0.264 0.000 0.992 87 E CA 1.840 58.363 56.400 0.204 0.000 0.804 87 E CB -0.041 29.726 29.700 0.112 0.000 0.741 87 E HN 0.515 nan 8.360 nan 0.000 0.458 88 S N -0.256 115.592 115.700 0.247 0.000 2.382 88 S HA -0.183 4.285 4.470 -0.003 0.000 0.228 88 S C 1.716 176.480 174.600 0.274 0.000 1.027 88 S CA 1.326 59.674 58.200 0.245 0.000 0.991 88 S CB -0.521 62.837 63.200 0.263 0.000 0.823 88 S HN 0.377 nan 8.310 nan 0.000 0.469 89 H N -0.278 118.867 119.070 0.126 0.000 2.403 89 H HA 0.130 4.684 4.556 -0.003 0.000 0.298 89 H C 1.710 177.193 175.328 0.258 0.000 1.059 89 H CA 0.861 56.986 56.048 0.128 0.000 1.363 89 H CB -0.563 29.216 29.762 0.029 0.000 1.410 89 H HN 0.479 nan 8.280 nan 0.000 0.528 90 W N 2.458 123.959 121.300 0.335 0.000 2.335 90 W HA -0.232 4.426 4.660 -0.003 0.000 0.311 90 W C 1.360 177.892 176.519 0.021 0.000 1.213 90 W CA 1.656 59.078 57.345 0.129 0.000 1.274 90 W CB 0.003 29.489 29.460 0.043 0.000 1.148 90 W HN 0.221 nan 8.180 nan 0.000 0.498 91 K N 0.131 120.641 120.400 0.182 0.000 2.097 91 K HA -0.228 4.090 4.320 -0.003 0.000 0.206 91 K C 2.044 178.597 176.600 -0.078 0.000 1.049 91 K CA 1.641 57.948 56.287 0.034 0.000 0.933 91 K CB -0.512 32.037 32.500 0.083 0.000 0.717 91 K HN 0.274 nan 8.250 nan 0.000 0.442 92 Q N 0.053 119.795 119.800 -0.097 0.000 2.061 92 Q HA -0.137 4.202 4.340 -0.003 0.000 0.204 92 Q C 2.360 178.215 176.000 -0.242 0.000 0.984 92 Q CA 1.671 57.373 55.803 -0.168 0.000 0.846 92 Q CB -0.317 28.284 28.738 -0.228 0.000 0.902 92 Q HN 0.520 nan 8.270 nan 0.000 0.421 93 G N -0.279 108.291 108.800 -0.383 0.000 2.432 93 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.219 93 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.219 93 G C 1.399 176.126 174.900 -0.289 0.000 1.135 93 G CA 0.883 45.679 45.100 -0.506 0.000 0.767 93 G HN 0.372 nan 8.290 nan 0.000 0.550 94 C N 0.429 119.530 119.300 -0.331 0.000 2.440 94 C HA 0.035 4.493 4.460 -0.003 0.000 0.278 94 C C 2.770 177.709 174.990 -0.085 0.000 1.295 94 C CA 0.947 59.841 59.018 -0.208 0.000 1.738 94 C CB -0.635 26.978 27.740 -0.212 0.000 1.987 94 C HN 0.591 nan 8.230 nan 0.000 0.492 95 E N 0.211 120.361 120.200 -0.083 0.000 2.106 95 E HA -0.149 4.199 4.350 -0.003 0.000 0.192 95 E C 1.913 178.471 176.600 -0.071 0.000 0.984 95 E CA 0.736 57.101 56.400 -0.059 0.000 0.806 95 E CB -0.157 29.508 29.700 -0.060 0.000 0.750 95 E HN 0.382 nan 8.360 nan 0.000 0.458 96 L N 0.793 121.987 121.223 -0.049 0.000 2.201 96 L HA -0.058 4.280 4.340 -0.003 0.000 0.212 96 L C 2.291 179.249 176.870 0.148 0.000 1.105 96 L CA 1.282 56.133 54.840 0.018 0.000 0.775 96 L CB -1.353 40.826 42.059 0.200 0.000 0.913 96 L HN 0.041 nan 8.230 nan 0.000 0.440 97 A N 1.276 124.178 122.820 0.137 0.000 1.869 97 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 97 A C -0.028 177.633 177.584 0.128 0.000 1.203 97 A CA 2.337 54.471 52.037 0.161 0.000 0.638 97 A CB -2.042 17.022 19.000 0.106 0.000 0.831 97 A HN 0.404 nan 8.150 nan 0.000 0.450 98 P HA -0.052 nan 4.420 nan 0.000 0.222 98 P C 1.436 178.712 177.300 -0.041 0.000 1.153 98 P CA 0.927 64.061 63.100 0.057 0.000 0.798 98 P CB -0.149 31.585 31.700 0.056 0.000 0.796 99 I N -1.526 118.928 120.570 -0.193 0.000 2.226 99 I HA -0.221 3.947 4.170 -0.003 0.000 0.245 99 I C 2.347 178.297 176.117 -0.278 0.000 1.100 99 I CA 1.443 62.504 61.300 -0.399 0.000 1.374 99 I CB -0.743 36.855 38.000 -0.670 0.000 1.057 99 I HN -0.207 nan 8.210 nan 0.000 0.413 100 F N 1.210 121.100 119.950 -0.099 0.000 2.186 100 F HA -0.155 4.371 4.527 -0.003 0.000 0.299 100 F C 2.363 178.080 175.800 -0.139 0.000 1.090 100 F CA 1.132 59.084 58.000 -0.080 0.000 1.307 100 F CB -0.751 38.230 39.000 -0.032 0.000 1.019 100 F HN 0.090 nan 8.300 nan 0.000 0.489 101 N N 0.342 119.064 118.700 0.037 0.000 2.061 101 N HA -0.226 4.513 4.740 -0.003 0.000 0.193 101 N C 1.910 177.147 175.510 -0.456 0.000 1.030 101 N CA 1.571 54.504 53.050 -0.195 0.000 0.856 101 N CB -0.605 37.847 38.487 -0.058 0.000 1.023 101 N HN 0.187 nan 8.380 nan 0.000 0.424 102 E N 0.803 120.861 120.200 -0.236 0.000 2.106 102 E HA -0.069 4.279 4.350 -0.003 0.000 0.192 102 E C 1.889 178.405 176.600 -0.140 0.000 0.984 102 E CA 0.363 56.672 56.400 -0.153 0.000 0.806 102 E CB -0.474 29.243 29.700 0.029 0.000 0.750 102 E HN 0.265 nan 8.360 nan 0.000 0.458 103 L N -0.395 120.753 121.223 -0.124 0.000 2.046 103 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 103 L C 2.224 178.996 176.870 -0.164 0.000 1.077 103 L CA 1.413 56.194 54.840 -0.099 0.000 0.747 103 L CB -0.610 41.403 42.059 -0.076 0.000 0.896 103 L HN 0.053 nan 8.230 nan 0.000 0.432 104 V N 0.027 119.808 119.914 -0.221 0.000 2.343 104 V HA -0.301 3.817 4.120 -0.003 0.000 0.247 104 V C 2.440 178.199 176.094 -0.559 0.000 1.051 104 V CA 2.173 64.234 62.300 -0.399 0.000 1.036 104 V CB -0.742 30.822 31.823 -0.432 0.000 0.654 104 V HN 0.625 nan 8.190 nan 0.000 0.451 105 D N -0.335 119.784 120.400 -0.468 0.000 2.117 105 D HA -0.209 4.429 4.640 -0.003 0.000 0.198 105 D C 2.338 178.594 176.300 -0.073 0.000 0.982 105 D CA 1.362 55.218 54.000 -0.239 0.000 0.828 105 D CB 0.191 40.946 40.800 -0.075 0.000 0.967 105 D HN 0.265 nan 8.370 nan 0.000 0.464 106 R N 0.189 120.655 120.500 -0.056 0.000 2.081 106 R HA -0.096 4.242 4.340 -0.003 0.000 0.235 106 R C 2.444 178.742 176.300 -0.002 0.000 1.131 106 R CA 1.015 57.136 56.100 0.035 0.000 0.960 106 R CB -0.273 30.082 30.300 0.092 0.000 0.856 106 R HN 0.047 nan 8.270 nan 0.000 0.436 107 V N 0.591 120.375 119.914 -0.216 0.000 2.515 107 V HA -0.222 3.897 4.120 -0.003 0.000 0.250 107 V C 2.195 178.191 176.094 -0.163 0.000 1.058 107 V CA 1.910 63.935 62.300 -0.457 0.000 1.064 107 V CB -0.459 30.968 31.823 -0.660 0.000 0.675 107 V HN 0.583 nan 8.190 nan 0.000 0.461 108 S N -0.139 115.486 115.700 -0.126 0.000 2.447 108 S HA -0.060 4.408 4.470 -0.003 0.000 0.233 108 S C 1.811 176.480 174.600 0.115 0.000 1.006 108 S CA 1.232 59.425 58.200 -0.012 0.000 0.957 108 S CB -0.461 62.745 63.200 0.011 0.000 0.773 108 S HN 0.547 nan 8.310 nan 0.000 0.507 109 L N 0.951 122.246 121.223 0.120 0.000 2.446 109 L HA 0.211 4.549 4.340 -0.003 0.000 0.219 109 L C 1.052 178.029 176.870 0.178 0.000 1.116 109 L CA 0.411 55.347 54.840 0.160 0.000 0.844 109 L CB -0.150 41.997 42.059 0.146 0.000 0.970 109 L HN 0.236 nan 8.230 nan 0.000 0.457 110 D N 0.736 121.257 120.400 0.203 0.000 2.608 110 D HA 0.041 4.679 4.640 -0.003 0.000 0.224 110 D C 1.432 177.902 176.300 0.283 0.000 1.123 110 D CA 0.261 54.421 54.000 0.266 0.000 1.030 110 D CB 0.754 41.801 40.800 0.412 0.000 1.093 110 D HN 0.177 nan 8.370 nan 0.000 0.497 111 G N 2.381 111.336 108.800 0.258 0.000 2.606 111 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.221 111 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.221 111 G C 1.693 176.754 174.900 0.268 0.000 1.152 111 G CA 0.767 46.056 45.100 0.315 0.000 0.765 111 G HN 0.311 nan 8.290 nan 0.000 0.595 112 K N -0.277 120.243 120.400 0.199 0.000 2.167 112 K HA 0.134 4.452 4.320 -0.003 0.000 0.203 112 K C 1.929 178.635 176.600 0.178 0.000 1.052 112 K CA 0.243 56.623 56.287 0.154 0.000 0.956 112 K CB -0.665 31.903 32.500 0.113 0.000 0.735 112 K HN 0.333 nan 8.250 nan 0.000 0.451 113 F N 1.063 121.082 119.950 0.115 0.000 2.120 113 F HA -0.209 4.316 4.527 -0.003 0.000 0.300 113 F C 1.434 177.267 175.800 0.056 0.000 1.095 113 F CA 1.530 59.602 58.000 0.121 0.000 1.249 113 F CB -0.218 38.928 39.000 0.243 0.000 0.995 113 F HN -0.075 nan 8.300 nan 0.000 0.480 114 L N -0.273 120.934 121.223 -0.026 0.000 2.005 114 L HA -0.217 4.121 4.340 -0.003 0.000 0.207 114 L C 2.717 179.483 176.870 -0.174 0.000 1.072 114 L CA 1.170 55.898 54.840 -0.186 0.000 0.744 114 L CB -1.020 40.964 42.059 -0.125 0.000 0.895 114 L HN 0.149 nan 8.230 nan 0.000 0.433 115 Q N 0.211 119.997 119.800 -0.024 0.000 2.061 115 Q HA -0.249 4.089 4.340 -0.003 0.000 0.204 115 Q C 2.108 178.059 176.000 -0.082 0.000 0.984 115 Q CA 1.695 57.489 55.803 -0.015 0.000 0.846 115 Q CB -0.275 28.492 28.738 0.048 0.000 0.902 115 Q HN 0.569 nan 8.270 nan 0.000 0.421 116 E N 0.161 120.307 120.200 -0.090 0.000 2.051 116 E HA -0.108 4.240 4.350 -0.003 0.000 0.192 116 E C 2.111 178.603 176.600 -0.180 0.000 0.991 116 E CA 1.250 57.587 56.400 -0.105 0.000 0.799 116 E CB 0.106 29.771 29.700 -0.057 0.000 0.748 116 E HN 0.216 nan 8.360 nan 0.000 0.449 117 S N 0.475 115.975 115.700 -0.334 0.000 2.423 117 S HA -0.030 4.438 4.470 -0.003 0.000 0.231 117 S C 1.141 175.592 174.600 -0.248 0.000 1.014 117 S CA 0.534 58.518 58.200 -0.360 0.000 0.965 117 S CB 0.055 62.872 63.200 -0.637 0.000 0.785 117 S HN 0.069 nan 8.310 nan 0.000 0.495 126 E N 1.599 121.806 120.200 0.011 0.000 2.047 126 E HA 0.004 4.352 4.350 -0.003 0.000 0.191 126 E C 1.493 178.078 176.600 -0.025 0.000 0.987 126 E CA 1.066 57.455 56.400 -0.019 0.000 0.799 126 E CB -0.234 29.477 29.700 0.018 0.000 0.752 126 E HN 0.494 nan 8.360 nan 0.000 0.449 127 F N 1.743 121.667 119.950 -0.043 0.000 2.102 127 F HA -0.205 4.320 4.527 -0.003 0.000 0.298 127 F C 2.048 177.796 175.800 -0.088 0.000 1.105 127 F CA 1.794 59.793 58.000 -0.000 0.000 1.239 127 F CB -0.611 38.431 39.000 0.069 0.000 0.991 127 F HN -0.079 nan 8.300 nan 0.000 0.474 128 T N -0.479 113.989 114.554 -0.144 0.000 2.821 128 T HA -0.176 4.172 4.350 -0.003 0.000 0.267 128 T C 2.244 176.749 174.700 -0.325 0.000 1.046 128 T CA 1.622 63.555 62.100 -0.278 0.000 1.139 128 T CB -0.637 68.164 68.868 -0.113 0.000 0.871 128 T HN 0.471 nan 8.240 nan 0.000 0.454 129 S N 1.630 117.173 115.700 -0.260 0.000 2.428 129 S HA -0.040 4.428 4.470 -0.003 0.000 0.230 129 S C 2.066 176.442 174.600 -0.374 0.000 1.014 129 S CA 0.295 58.338 58.200 -0.261 0.000 0.957 129 S CB -0.209 62.878 63.200 -0.188 0.000 0.784 129 S HN 0.238 nan 8.310 nan 0.000 0.499 130 R N 1.293 121.456 120.500 -0.562 0.000 2.092 130 R HA 0.207 4.545 4.340 -0.003 0.000 0.231 130 R C 2.289 178.177 176.300 -0.687 0.000 1.119 130 R CA 0.978 56.559 56.100 -0.864 0.000 0.970 130 R CB -1.286 27.957 30.300 -1.762 0.000 0.864 130 R HN 0.473 nan 8.270 nan 0.000 0.440 131 L N 0.489 121.341 121.223 -0.618 0.000 2.056 131 L HA -0.129 4.209 4.340 -0.003 0.000 0.207 131 L C 2.512 179.217 176.870 -0.274 0.000 1.078 131 L CA 1.040 55.619 54.840 -0.435 0.000 0.749 131 L CB -0.576 41.118 42.059 -0.609 0.000 0.901 131 L HN 0.077 nan 8.230 nan 0.000 0.433 132 L N -0.267 120.795 121.223 -0.268 0.000 2.042 132 L HA -0.279 4.059 4.340 -0.003 0.000 0.210 132 L C 2.108 178.918 176.870 -0.099 0.000 1.076 132 L CA 1.516 56.273 54.840 -0.139 0.000 0.749 132 L CB -0.623 41.350 42.059 -0.143 0.000 0.893 132 L HN 0.273 nan 8.230 nan 0.000 0.432 133 D N 0.015 120.309 120.400 -0.178 0.000 2.158 133 D HA -0.197 4.441 4.640 -0.003 0.000 0.197 133 D C 2.159 178.401 176.300 -0.096 0.000 0.995 133 D CA 1.213 55.122 54.000 -0.152 0.000 0.846 133 D CB -0.008 40.660 40.800 -0.220 0.000 0.941 133 D HN 0.289 nan 8.370 nan 0.000 0.456 134 I N -0.504 120.016 120.570 -0.083 0.000 2.333 134 I HA -0.196 3.972 4.170 -0.003 0.000 0.246 134 I C 2.315 178.454 176.117 0.036 0.000 1.106 134 I CA 0.829 62.123 61.300 -0.009 0.000 1.411 134 I CB -0.227 37.788 38.000 0.025 0.000 1.082 134 I HN 0.225 nan 8.210 nan 0.000 0.420 135 H N 0.680 119.711 119.070 -0.064 0.000 2.357 135 H HA -0.125 4.429 4.556 -0.003 0.000 0.301 135 H C 2.284 177.596 175.328 -0.027 0.000 1.082 135 H CA 1.774 57.800 56.048 -0.037 0.000 1.342 135 H CB 0.353 30.082 29.762 -0.054 0.000 1.389 135 H HN 0.205 nan 8.280 nan 0.000 0.511 136 S N 0.732 116.355 115.700 -0.128 0.000 2.382 136 S HA -0.097 4.371 4.470 -0.003 0.000 0.228 136 S C 2.030 176.548 174.600 -0.137 0.000 1.027 136 S CA 0.922 59.019 58.200 -0.172 0.000 0.991 136 S CB -0.055 63.091 63.200 -0.090 0.000 0.823 136 S HN 0.421 nan 8.310 nan 0.000 0.469 137 K N 0.472 120.821 120.400 -0.085 0.000 2.097 137 K HA -0.008 4.310 4.320 -0.003 0.000 0.206 137 K C 1.978 178.549 176.600 -0.047 0.000 1.049 137 K CA 1.060 57.315 56.287 -0.053 0.000 0.933 137 K CB -0.189 32.295 32.500 -0.027 0.000 0.717 137 K HN 0.317 nan 8.250 nan 0.000 0.442 138 M N 0.141 119.708 119.600 -0.055 0.000 2.288 138 M HA -0.071 4.407 4.480 -0.003 0.000 0.266 138 M C 2.052 178.309 176.300 -0.072 0.000 1.072 138 M CA 0.956 56.235 55.300 -0.034 0.000 1.132 138 M CB -0.787 31.821 32.600 0.013 0.000 1.386 138 M HN 0.052 nan 8.290 nan 0.000 0.432 139 L N 0.737 121.859 121.223 -0.170 0.000 2.042 139 L HA -0.198 4.140 4.340 -0.003 0.000 0.210 139 L C 2.467 179.288 176.870 -0.082 0.000 1.076 139 L CA 1.851 56.595 54.840 -0.160 0.000 0.749 139 L CB -1.208 40.694 42.059 -0.262 0.000 0.893 139 L HN 0.391 nan 8.230 nan 0.000 0.432 140 Q N -0.808 118.947 119.800 -0.074 0.000 1.975 140 Q HA -0.221 4.117 4.340 -0.003 0.000 0.205 140 Q C 2.298 178.283 176.000 -0.025 0.000 0.990 140 Q CA 1.975 57.753 55.803 -0.042 0.000 0.845 140 Q CB -0.291 28.424 28.738 -0.038 0.000 0.913 140 Q HN 0.426 nan 8.270 nan 0.000 0.420 141 I N 0.711 121.270 120.570 -0.019 0.000 2.145 141 I HA -0.353 3.815 4.170 -0.003 0.000 0.244 141 I C 0.942 177.060 176.117 0.002 0.000 1.075 141 I CA 1.325 62.623 61.300 -0.003 0.000 1.332 141 I CB -0.439 37.566 38.000 0.007 0.000 1.033 141 I HN 0.516 nan 8.210 nan 0.000 0.410 142 N N 0.729 119.429 118.700 0.000 0.000 2.754 142 N HA -0.213 4.525 4.740 -0.003 0.000 0.248 142 N C 0.266 175.787 175.510 0.018 0.000 1.093 142 N CA 0.250 53.305 53.050 0.007 0.000 0.699 142 N CB -0.602 37.886 38.487 0.002 0.000 1.016 142 N HN 0.480 nan 8.380 nan 0.000 0.552 148 R N 6.337 126.877 120.500 0.067 0.000 2.744 148 R HA 0.909 5.247 4.340 -0.003 0.000 0.279 148 R C -1.063 175.283 176.300 0.076 0.000 0.977 148 R CA -0.890 55.254 56.100 0.075 0.000 0.906 148 R CB 2.841 33.244 30.300 0.172 0.000 1.197 148 R HN 0.695 nan 8.270 nan 0.000 0.463 149 M N -0.794 118.813 119.600 0.012 0.000 2.569 149 M HA 0.785 5.263 4.480 -0.003 0.000 0.279 149 M C -1.245 175.079 176.300 0.040 0.000 1.253 149 M CA -0.760 54.594 55.300 0.090 0.000 0.867 149 M CB 2.759 35.386 32.600 0.045 0.000 1.727 149 M HN 0.605 nan 8.290 nan 0.000 0.467 150 G N 1.885 110.833 108.800 0.247 0.000 2.667 150 G HA2 0.747 4.705 3.960 -0.003 0.000 0.298 150 G HA3 0.747 4.705 3.960 -0.003 0.000 0.298 150 G C -1.919 173.119 174.900 0.230 0.000 1.377 150 G CA -0.834 44.418 45.100 0.253 0.000 0.964 150 G HN 0.804 nan 8.290 nan 0.000 0.493 151 I N 2.074 122.766 120.570 0.204 0.000 2.411 151 I HA 0.456 4.624 4.170 -0.003 0.000 0.284 151 I C 0.122 176.376 176.117 0.227 0.000 1.012 151 I CA -0.915 60.498 61.300 0.189 0.000 1.119 151 I CB 1.600 39.675 38.000 0.125 0.000 1.261 151 I HN 0.458 nan 8.210 nan 0.000 0.448 152 V N 3.329 123.383 119.914 0.233 0.000 3.156 152 V HA 0.740 4.858 4.120 -0.003 0.000 0.311 152 V C -0.802 175.382 176.094 0.150 0.000 1.208 152 V CA -0.898 61.500 62.300 0.164 0.000 1.063 152 V CB 2.385 34.267 31.823 0.098 0.000 1.098 152 V HN 0.801 nan 8.190 nan 0.000 0.452 153 R N 0.365 120.841 120.500 -0.039 0.000 2.522 153 R HA 0.575 4.913 4.340 -0.003 0.000 0.273 153 R C -1.546 174.558 176.300 -0.326 0.000 1.133 153 R CA -0.090 55.866 56.100 -0.240 0.000 0.969 153 R CB 2.104 32.146 30.300 -0.431 0.000 1.235 153 R HN 1.051 nan 8.270 nan 0.000 0.433 154 S N 2.563 118.022 115.700 -0.402 0.000 2.433 154 S HA 0.348 4.816 4.470 -0.003 0.000 0.310 154 S C -1.048 173.126 174.600 -0.709 0.000 1.097 154 S CA -0.691 57.121 58.200 -0.645 0.000 1.103 154 S CB 0.894 63.652 63.200 -0.737 0.000 0.992 154 S HN 0.497 nan 8.310 nan 0.000 0.469 155 D N 3.398 123.395 120.400 -0.671 0.000 2.168 155 D HA 0.427 5.065 4.640 -0.003 0.000 0.246 155 D C -0.906 175.046 176.300 -0.581 0.000 1.050 155 D CA 0.177 53.894 54.000 -0.471 0.000 0.857 155 D CB 0.974 41.611 40.800 -0.271 0.000 1.169 155 D HN 0.495 nan 8.370 nan 0.000 0.453 156 Y N 0.234 120.521 120.300 -0.021 0.000 2.602 156 Y HA 0.585 5.133 4.550 -0.003 0.000 0.342 156 Y C 0.325 176.301 175.900 0.127 0.000 1.029 156 Y CA -0.982 57.153 58.100 0.057 0.000 1.080 156 Y CB 1.799 40.327 38.460 0.114 0.000 1.284 156 Y HN 0.029 nan 8.280 nan 0.000 0.485 157 M N 2.265 122.048 119.600 0.305 0.000 2.501 157 M HA 0.447 4.925 4.480 -0.003 0.000 0.293 157 M C -1.448 174.958 176.300 0.178 0.000 1.192 157 M CA -0.792 54.647 55.300 0.233 0.000 0.886 157 M CB 2.549 35.230 32.600 0.136 0.000 1.710 157 M HN 0.391 nan 8.290 nan 0.000 0.457 158 I N 1.834 122.444 120.570 0.067 0.000 2.416 158 I HA 0.103 4.271 4.170 -0.003 0.000 0.288 158 I C -0.247 175.879 176.117 0.016 0.000 1.051 158 I CA 0.088 61.363 61.300 -0.042 0.000 1.375 158 I CB 0.648 38.478 38.000 -0.284 0.000 1.407 158 I HN 0.621 nan 8.210 nan 0.000 0.516 159 D N 5.861 126.292 120.400 0.052 0.000 2.198 159 D HA 0.111 4.749 4.640 -0.003 0.000 0.245 159 D C 0.919 177.264 176.300 0.075 0.000 1.079 159 D CA -0.218 53.836 54.000 0.089 0.000 0.854 159 D CB 1.389 42.257 40.800 0.114 0.000 1.148 159 D HN 0.323 nan 8.370 nan 0.000 0.456 160 E N 3.026 123.288 120.200 0.103 0.000 2.106 160 E HA -0.160 4.189 4.350 -0.003 0.000 0.192 160 E C 1.474 178.082 176.600 0.014 0.000 0.984 160 E CA 0.615 57.041 56.400 0.043 0.000 0.806 160 E CB -0.004 29.720 29.700 0.041 0.000 0.750 160 E HN 0.625 nan 8.360 nan 0.000 0.458 161 K N 1.048 121.490 120.400 0.070 0.000 1.991 161 K HA -0.106 4.212 4.320 -0.003 0.000 0.212 161 K C 1.282 177.892 176.600 0.017 0.000 1.049 161 K CA 1.720 58.008 56.287 0.002 0.000 0.932 161 K CB -0.205 32.399 32.500 0.172 0.000 0.717 161 K HN 0.195 nan 8.250 nan 0.000 0.441 162 T N -1.332 113.259 114.554 0.061 0.000 2.852 162 T HA 0.268 4.616 4.350 -0.003 0.000 0.281 162 T C 0.378 175.106 174.700 0.047 0.000 0.993 162 T CA -0.727 61.405 62.100 0.054 0.000 0.933 162 T CB 1.046 69.958 68.868 0.074 0.000 1.187 162 T HN -0.085 nan 8.240 nan 0.000 0.559 163 K N 0.689 121.123 120.400 0.057 0.000 2.681 163 K HA 0.452 4.771 4.320 -0.003 0.000 0.211 163 K C -0.197 176.480 176.600 0.129 0.000 1.075 163 K CA -0.280 56.033 56.287 0.042 0.000 1.141 163 K CB -0.274 32.227 32.500 0.002 0.000 0.896 163 K HN 0.540 nan 8.250 nan 0.000 0.470 164 S N 0.314 116.094 115.700 0.133 0.000 2.610 164 S HA 0.302 4.770 4.470 -0.003 0.000 0.273 164 S C -0.550 174.155 174.600 0.176 0.000 1.274 164 S CA -0.747 57.551 58.200 0.164 0.000 1.023 164 S CB 1.004 64.266 63.200 0.102 0.000 0.962 164 S HN 0.253 nan 8.310 nan 0.000 0.523 165 L N 3.694 125.016 121.223 0.165 0.000 2.325 165 L HA 0.421 4.759 4.340 -0.003 0.000 0.284 165 L C -1.188 175.782 176.870 0.167 0.000 1.089 165 L CA 0.349 55.272 54.840 0.139 0.000 0.836 165 L CB -0.405 41.645 42.059 -0.015 0.000 1.184 165 L HN 0.506 nan 8.230 nan 0.000 0.444 166 L N 4.675 126.040 121.223 0.237 0.000 2.329 166 L HA 0.467 4.806 4.340 -0.003 0.000 0.279 166 L C -0.018 177.058 176.870 0.344 0.000 1.014 166 L CA -0.676 54.318 54.840 0.256 0.000 0.814 166 L CB 1.783 43.932 42.059 0.149 0.000 1.257 166 L HN 0.601 nan 8.230 nan 0.000 0.424 167 Q N 2.661 122.648 119.800 0.310 0.000 2.314 167 Q HA 0.213 4.551 4.340 -0.003 0.000 0.258 167 Q C 0.521 176.463 176.000 -0.097 0.000 0.954 167 Q CA -0.045 55.760 55.803 0.003 0.000 0.890 167 Q CB 1.143 29.845 28.738 -0.060 0.000 1.210 167 Q HN 0.753 nan 8.270 nan 0.000 0.410 168 I N -0.660 119.802 120.570 -0.180 0.000 4.323 168 I HA 0.496 4.664 4.170 -0.003 0.000 0.328 168 I C -0.278 175.720 176.117 -0.198 0.000 1.310 168 I CA -0.248 60.964 61.300 -0.147 0.000 1.186 168 I CB 0.839 38.791 38.000 -0.081 0.000 1.130 168 I HN 0.450 nan 8.210 nan 0.000 0.411 169 E N 1.233 121.259 120.200 -0.289 0.000 2.388 169 E HA 0.533 4.881 4.350 -0.003 0.000 0.282 169 E C -1.550 174.823 176.600 -0.379 0.000 1.026 169 E CA -0.467 55.766 56.400 -0.278 0.000 0.820 169 E CB 1.933 31.509 29.700 -0.207 0.000 1.226 169 E HN 0.201 nan 8.360 nan 0.000 0.432 170 M N 3.518 122.919 119.600 -0.332 0.000 2.134 170 M HA 0.536 5.014 4.480 -0.003 0.000 0.310 170 M C -1.764 174.401 176.300 -0.225 0.000 0.966 170 M CA -0.280 54.806 55.300 -0.357 0.000 0.922 170 M CB 1.257 33.641 32.600 -0.360 0.000 1.537 170 M HN 0.361 nan 8.290 nan 0.000 0.424 171 N N 3.371 121.947 118.700 -0.206 0.000 2.457 171 N HA 0.278 5.016 4.740 -0.003 0.000 0.250 171 N C 0.151 175.612 175.510 -0.082 0.000 0.982 171 N CA 0.065 53.031 53.050 -0.141 0.000 0.941 171 N CB 1.432 39.826 38.487 -0.155 0.000 1.120 171 N HN 0.816 nan 8.380 nan 0.000 0.505 172 T N -0.863 113.663 114.554 -0.046 0.000 3.040 172 T HA 0.289 4.637 4.350 -0.003 0.000 0.250 172 T C 0.694 175.436 174.700 0.070 0.000 1.058 172 T CA 0.059 62.178 62.100 0.033 0.000 0.988 172 T CB 0.310 69.205 68.868 0.045 0.000 0.993 172 T HN 0.473 nan 8.240 nan 0.000 0.519 173 I N 0.127 120.682 120.570 -0.025 0.000 2.692 173 I HA 0.512 4.680 4.170 -0.003 0.000 0.293 173 I C -0.280 175.793 176.117 -0.073 0.000 1.200 173 I CA -0.386 60.883 61.300 -0.052 0.000 1.036 173 I CB 2.027 39.863 38.000 -0.274 0.000 1.258 173 I HN 0.089 nan 8.210 nan 0.000 0.421 174 S N 4.003 119.707 115.700 0.007 0.000 3.706 174 S HA -0.150 4.318 4.470 -0.003 0.000 0.363 174 S C 0.133 174.636 174.600 -0.162 0.000 0.999 174 S CA 0.961 59.122 58.200 -0.065 0.000 1.143 174 S CB -1.513 61.693 63.200 0.010 0.000 0.902 174 S HN 1.087 nan 8.310 nan 0.000 0.476 175 T N 0.837 115.379 114.554 -0.019 0.000 2.761 175 T HA 0.630 4.978 4.350 -0.003 0.000 0.296 175 T C 0.361 175.103 174.700 0.070 0.000 0.934 175 T CA -0.196 61.924 62.100 0.034 0.000 1.091 175 T CB 1.499 70.507 68.868 0.233 0.000 0.896 175 T HN 0.323 nan 8.240 nan 0.000 0.515 176 S N 1.986 117.624 115.700 -0.103 0.000 2.693 176 S HA 0.651 5.119 4.470 -0.003 0.000 0.276 176 S C -0.254 174.358 174.600 0.020 0.000 1.192 176 S CA -0.669 57.352 58.200 -0.299 0.000 0.994 176 S CB -0.049 62.613 63.200 -0.897 0.000 1.012 176 S HN 0.795 nan 8.310 nan 0.000 0.550 177 F N -1.613 118.420 119.950 0.139 0.000 2.536 177 F HA -0.203 4.322 4.527 -0.004 0.000 0.299 177 F C 1.488 177.377 175.800 0.149 0.000 0.654 177 F CA 0.039 58.135 58.000 0.159 0.000 1.632 177 F CB -2.153 36.961 39.000 0.190 0.000 2.021 177 F HN 0.580 nan 8.300 nan 0.000 0.311 178 A N -0.209 122.609 122.820 -0.003 0.000 1.898 178 A HA 0.012 4.331 4.320 -0.003 0.000 0.216 178 A C 2.090 179.582 177.584 -0.154 0.000 1.181 178 A CA 1.878 53.679 52.037 -0.392 0.000 0.620 178 A CB -0.306 18.313 19.000 -0.634 0.000 0.819 178 A HN 0.403 nan 8.150 nan 0.000 0.442 179 L N -0.419 120.742 121.223 -0.103 0.000 2.068 179 L HA -0.006 4.332 4.340 -0.003 0.000 0.204 179 L C 2.026 178.844 176.870 -0.086 0.000 1.076 179 L CA 1.466 56.191 54.840 -0.191 0.000 0.753 179 L CB -0.417 41.489 42.059 -0.255 0.000 0.910 179 L HN 0.267 nan 8.230 nan 0.000 0.439 180 I N 0.354 120.959 120.570 0.059 0.000 2.208 180 I HA -0.174 3.994 4.170 -0.003 0.000 0.245 180 I C 2.559 178.677 176.117 0.001 0.000 1.097 180 I CA 1.433 62.780 61.300 0.078 0.000 1.363 180 I CB -2.303 35.828 38.000 0.218 0.000 1.051 180 I HN 0.403 nan 8.210 nan 0.000 0.413 181 G N 0.626 109.447 108.800 0.036 0.000 2.402 181 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.216 181 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.216 181 G C 1.810 176.605 174.900 -0.176 0.000 1.162 181 G CA 1.042 46.116 45.100 -0.043 0.000 0.777 181 G HN 0.589 nan 8.290 nan 0.000 0.539 182 C N -0.200 119.011 119.300 -0.149 0.000 2.514 182 C HA 0.402 4.860 4.460 -0.003 0.000 0.271 182 C C 2.662 177.612 174.990 -0.067 0.000 1.399 182 C CA -0.182 58.741 59.018 -0.159 0.000 1.765 182 C CB -1.176 26.484 27.740 -0.134 0.000 1.893 182 C HN 0.277 nan 8.230 nan 0.000 0.531 183 L N 0.198 121.405 121.223 -0.026 0.000 2.093 183 L HA -0.064 4.274 4.340 -0.003 0.000 0.208 183 L C 3.022 179.899 176.870 0.012 0.000 1.085 183 L CA 1.292 56.210 54.840 0.129 0.000 0.755 183 L CB -0.580 41.580 42.059 0.168 0.000 0.904 183 L HN 0.228 nan 8.230 nan 0.000 0.435 184 M N -0.654 118.874 119.600 -0.120 0.000 2.159 184 M HA -0.153 4.326 4.480 -0.003 0.000 0.263 184 M C 2.353 178.441 176.300 -0.353 0.000 1.063 184 M CA 1.703 56.817 55.300 -0.310 0.000 1.110 184 M CB -1.339 31.086 32.600 -0.291 0.000 1.374 184 M HN 0.240 nan 8.290 nan 0.000 0.411 185 T N 0.536 114.972 114.554 -0.196 0.000 2.684 185 T HA -0.130 4.218 4.350 -0.003 0.000 0.267 185 T C 1.828 176.443 174.700 -0.143 0.000 1.036 185 T CA 1.822 63.860 62.100 -0.103 0.000 1.148 185 T CB -0.755 68.069 68.868 -0.074 0.000 0.863 185 T HN 0.603 nan 8.240 nan 0.000 0.436 186 G N 1.273 109.983 108.800 -0.151 0.000 2.421 186 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.216 186 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.216 186 G C 1.533 175.947 174.900 -0.811 0.000 1.171 186 G CA 0.850 45.840 45.100 -0.183 0.000 0.775 186 G HN 0.411 nan 8.290 nan 0.000 0.543 187 L N 0.284 120.658 121.223 -1.414 0.000 1.990 187 L HA -0.120 4.218 4.340 -0.003 0.000 0.213 187 L C 2.629 179.127 176.870 -0.620 0.000 1.072 187 L CA 2.381 56.301 54.840 -1.533 0.000 0.755 187 L CB -1.043 40.447 42.059 -0.948 0.000 0.889 187 L HN 0.451 nan 8.230 nan 0.000 0.432 188 H N -0.845 117.983 119.070 -0.403 0.000 2.387 188 H HA -0.133 4.421 4.556 -0.003 0.000 0.299 188 H C 2.065 177.299 175.328 -0.156 0.000 1.090 188 H CA 1.258 57.178 56.048 -0.213 0.000 1.332 188 H CB 0.082 29.782 29.762 -0.102 0.000 1.386 188 H HN 0.371 nan 8.280 nan 0.000 0.516 189 K N 0.175 120.551 120.400 -0.040 0.000 2.148 189 K HA -0.113 4.206 4.320 -0.003 0.000 0.204 189 K C 2.512 179.081 176.600 -0.053 0.000 1.050 189 K CA 1.055 57.327 56.287 -0.024 0.000 0.942 189 K CB -0.043 32.450 32.500 -0.011 0.000 0.724 189 K HN 0.056 nan 8.250 nan 0.000 0.446 190 S N 1.188 116.792 115.700 -0.161 0.000 2.355 190 S HA -0.057 4.411 4.470 -0.003 0.000 0.222 190 S C 1.938 176.503 174.600 -0.058 0.000 1.031 190 S CA 0.813 58.940 58.200 -0.122 0.000 0.993 190 S CB -0.156 62.875 63.200 -0.282 0.000 0.859 190 S HN 0.186 nan 8.310 nan 0.000 0.453 191 L N 1.008 122.190 121.223 -0.067 0.000 2.046 191 L HA -0.036 4.302 4.340 -0.003 0.000 0.208 191 L C 2.299 179.242 176.870 0.122 0.000 1.077 191 L CA 1.062 55.946 54.840 0.074 0.000 0.747 191 L CB -0.455 41.608 42.059 0.007 0.000 0.896 191 L HN 0.349 nan 8.230 nan 0.000 0.432 192 L N -1.296 119.958 121.223 0.050 0.000 2.395 192 L HA -0.078 4.260 4.340 -0.003 0.000 0.218 192 L C 2.508 179.407 176.870 0.048 0.000 1.130 192 L CA 0.329 55.210 54.840 0.068 0.000 0.826 192 L CB -0.289 41.824 42.059 0.090 0.000 0.941 192 L HN 0.202 nan 8.230 nan 0.000 0.451 193 S N -0.721 114.990 115.700 0.017 0.000 2.357 193 S HA -0.138 4.331 4.470 -0.003 0.000 0.221 193 S C 1.940 176.504 174.600 -0.059 0.000 1.031 193 S CA 0.866 59.062 58.200 -0.006 0.000 0.982 193 S CB -0.047 63.152 63.200 -0.002 0.000 0.853 193 S HN 0.397 nan 8.310 nan 0.000 0.458 194 Q N -0.120 119.603 119.800 -0.129 0.000 2.046 194 Q HA -0.003 4.335 4.340 -0.003 0.000 0.200 194 Q C 1.014 176.740 176.000 -0.456 0.000 0.975 194 Q CA 1.375 56.951 55.803 -0.378 0.000 0.836 194 Q CB -0.119 28.233 28.738 -0.643 0.000 0.896 194 Q HN 0.694 nan 8.270 nan 0.000 0.428 195 Y N -1.526 118.759 120.300 -0.026 0.000 2.467 195 Y HA 0.245 4.793 4.550 -0.003 0.000 0.250 195 Y C 1.917 177.828 175.900 0.017 0.000 1.155 195 Y CA 0.078 58.156 58.100 -0.037 0.000 1.249 195 Y CB 0.197 38.580 38.460 -0.129 0.000 1.146 195 Y HN 0.090 nan 8.280 nan 0.000 0.524 196 G N 0.720 109.593 108.800 0.123 0.000 2.434 196 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.214 196 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.214 196 G C 1.631 176.600 174.900 0.114 0.000 1.202 196 G CA 1.001 46.167 45.100 0.110 0.000 0.788 196 G HN 0.187 nan 8.290 nan 0.000 0.539 197 K N 0.076 120.532 120.400 0.093 0.000 2.034 197 K HA -0.166 4.152 4.320 -0.003 0.000 0.214 197 K C 2.032 178.695 176.600 0.106 0.000 1.051 197 K CA 1.607 57.938 56.287 0.074 0.000 0.931 197 K CB -0.755 31.773 32.500 0.046 0.000 0.715 197 K HN 0.294 nan 8.250 nan 0.000 0.446 198 F N 0.710 120.664 119.950 0.007 0.000 2.024 198 F HA -0.280 4.245 4.527 -0.003 0.000 0.296 198 F C 1.479 177.273 175.800 -0.009 0.000 1.137 198 F CA 2.054 60.060 58.000 0.010 0.000 1.200 198 F CB -0.185 38.842 39.000 0.044 0.000 0.954 198 F HN 0.001 nan 8.300 nan 0.000 0.497 199 L N 0.018 121.501 121.223 0.433 0.000 2.610 199 L HA 0.222 4.560 4.340 -0.003 0.000 0.232 199 L C 1.414 178.304 176.870 0.033 0.000 1.149 199 L CA 0.489 55.476 54.840 0.245 0.000 0.872 199 L CB -1.099 41.046 42.059 0.142 0.000 0.992 199 L HN 0.498 nan 8.230 nan 0.000 0.447 200 G N 1.006 109.820 108.800 0.024 0.000 2.225 200 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.264 200 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.264 200 G C -0.230 174.630 174.900 -0.067 0.000 1.060 200 G CA -0.077 45.001 45.100 -0.037 0.000 0.833 200 G HN 0.251 nan 8.290 nan 0.000 0.498 201 L N -0.733 120.485 121.223 -0.009 0.000 2.381 201 L HA 0.547 4.885 4.340 -0.003 0.000 0.268 201 L C 0.066 177.048 176.870 0.187 0.000 0.997 201 L CA -1.016 53.858 54.840 0.057 0.000 0.818 201 L CB 2.324 44.337 42.059 -0.077 0.000 1.310 201 L HN 0.199 nan 8.230 nan 0.000 0.416 202 N N -0.277 118.616 118.700 0.322 0.000 2.476 202 N HA 0.097 4.835 4.740 -0.003 0.000 0.257 202 N C 1.046 176.639 175.510 0.139 0.000 0.970 202 N CA -0.183 52.972 53.050 0.175 0.000 0.938 202 N CB 1.359 39.914 38.487 0.114 0.000 1.144 202 N HN 0.697 nan 8.380 nan 0.000 0.500 203 S N 3.096 118.855 115.700 0.099 0.000 2.428 203 S HA -0.295 4.173 4.470 -0.003 0.000 0.240 203 S C 1.388 175.986 174.600 -0.004 0.000 1.036 203 S CA 1.845 60.081 58.200 0.059 0.000 1.009 203 S CB -0.532 62.692 63.200 0.040 0.000 0.803 203 S HN 0.845 nan 8.310 nan 0.000 0.486 204 N N 1.038 119.723 118.700 -0.024 0.000 2.521 204 N HA -0.005 4.733 4.740 -0.003 0.000 0.188 204 N C 1.255 176.675 175.510 -0.151 0.000 1.146 204 N CA 0.228 53.243 53.050 -0.059 0.000 0.893 204 N CB -0.398 38.072 38.487 -0.030 0.000 0.975 204 N HN 0.405 nan 8.380 nan 0.000 0.451 205 R N -0.014 120.311 120.500 -0.290 0.000 2.317 205 R HA 0.223 4.561 4.340 -0.003 0.000 0.208 205 R C -0.279 175.698 176.300 -0.538 0.000 0.914 205 R CA -0.042 55.716 56.100 -0.569 0.000 1.060 205 R CB 0.252 29.824 30.300 -1.214 0.000 1.015 205 R HN 0.154 nan 8.270 nan 0.000 0.498 206 V N 4.859 124.601 119.914 -0.287 0.000 2.408 206 V HA 0.168 4.286 4.120 -0.003 0.000 0.267 206 V C -2.032 173.985 176.094 -0.130 0.000 1.047 206 V CA -1.785 60.418 62.300 -0.162 0.000 0.937 206 V CB 1.149 32.975 31.823 0.006 0.000 0.999 206 V HN -0.006 nan 8.190 nan 0.000 0.472 207 P HA 0.262 nan 4.420 nan 0.000 0.272 207 P C -0.266 177.148 177.300 0.190 0.000 1.230 207 P CA -0.190 62.855 63.100 -0.092 0.000 0.788 207 P CB 0.614 32.121 31.700 -0.322 0.000 0.949 208 A N 2.070 125.003 122.820 0.188 0.000 2.386 208 A HA 0.387 4.705 4.320 -0.003 0.000 0.248 208 A C 0.219 177.969 177.584 0.275 0.000 1.082 208 A CA 0.247 52.394 52.037 0.184 0.000 0.789 208 A CB -0.450 18.630 19.000 0.133 0.000 1.025 208 A HN 0.609 nan 8.150 nan 0.000 0.490 209 N N 0.180 118.969 118.700 0.148 0.000 2.455 209 N HA 0.225 4.963 4.740 -0.003 0.000 0.285 209 N C -0.997 174.528 175.510 0.024 0.000 1.080 209 N CA -0.484 52.604 53.050 0.063 0.000 0.932 209 N CB 1.338 39.693 38.487 -0.220 0.000 1.610 209 N HN 0.599 nan 8.380 nan 0.000 0.493 210 N N 1.942 120.668 118.700 0.043 0.000 2.197 210 N HA 0.178 4.916 4.740 -0.003 0.000 0.228 210 N C 1.001 176.511 175.510 -0.001 0.000 1.212 210 N CA 0.017 53.088 53.050 0.036 0.000 0.883 210 N CB 0.117 38.643 38.487 0.065 0.000 1.107 210 N HN 0.373 nan 8.380 nan 0.000 0.519 211 A N 0.780 123.576 122.820 -0.041 0.000 1.903 211 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 211 A C 2.102 179.572 177.584 -0.189 0.000 1.191 211 A CA 2.138 54.104 52.037 -0.119 0.000 0.638 211 A CB -0.955 17.939 19.000 -0.177 0.000 0.823 211 A HN 0.169 nan 8.150 nan 0.000 0.451 212 V N 0.310 120.132 119.914 -0.153 0.000 2.427 212 V HA -0.190 3.928 4.120 -0.003 0.000 0.248 212 V C 1.955 178.039 176.094 -0.016 0.000 1.051 212 V CA 2.598 64.830 62.300 -0.113 0.000 1.048 212 V CB -0.707 31.045 31.823 -0.118 0.000 0.666 212 V HN 0.580 nan 8.190 nan 0.000 0.456 213 D N -0.712 119.705 120.400 0.029 0.000 2.123 213 D HA -0.186 4.452 4.640 -0.003 0.000 0.196 213 D C 2.237 178.554 176.300 0.028 0.000 0.992 213 D CA 1.355 55.394 54.000 0.065 0.000 0.833 213 D CB -0.179 40.664 40.800 0.071 0.000 0.954 213 D HN 0.503 nan 8.370 nan 0.000 0.455 214 Q N 0.438 120.235 119.800 -0.004 0.000 2.119 214 Q HA -0.050 4.288 4.340 -0.003 0.000 0.201 214 Q C 2.354 178.317 176.000 -0.061 0.000 0.972 214 Q CA 0.605 56.401 55.803 -0.012 0.000 0.847 214 Q CB -0.118 28.627 28.738 0.012 0.000 0.903 214 Q HN 0.149 nan 8.270 nan 0.000 0.433 215 S N 1.089 116.721 115.700 -0.114 0.000 2.353 215 S HA -0.186 4.282 4.470 -0.003 0.000 0.222 215 S C 2.054 176.530 174.600 -0.207 0.000 1.035 215 S CA 1.297 59.394 58.200 -0.172 0.000 1.025 215 S CB -0.281 62.790 63.200 -0.215 0.000 0.902 215 S HN 0.526 nan 8.310 nan 0.000 0.440 216 A N 1.335 124.062 122.820 -0.155 0.000 1.877 216 A HA -0.179 4.140 4.320 -0.003 0.000 0.216 216 A C 2.044 179.420 177.584 -0.346 0.000 1.186 216 A CA 1.819 53.734 52.037 -0.203 0.000 0.620 216 A CB -0.779 18.197 19.000 -0.040 0.000 0.822 216 A HN 0.623 nan 8.150 nan 0.000 0.443 217 E N 0.034 120.103 120.200 -0.218 0.000 2.086 217 E HA -0.237 4.111 4.350 -0.003 0.000 0.200 217 E C 2.120 178.608 176.600 -0.187 0.000 1.012 217 E CA 1.439 57.713 56.400 -0.210 0.000 0.812 217 E CB -0.290 29.398 29.700 -0.020 0.000 0.743 217 E HN 0.534 nan 8.360 nan 0.000 0.453 218 A N 1.015 123.751 122.820 -0.140 0.000 1.877 218 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 218 A C 2.276 179.783 177.584 -0.128 0.000 1.186 218 A CA 1.335 53.313 52.037 -0.098 0.000 0.620 218 A CB -0.687 18.273 19.000 -0.066 0.000 0.822 218 A HN 0.316 nan 8.150 nan 0.000 0.443 219 L N -0.725 120.370 121.223 -0.214 0.000 2.083 219 L HA -0.199 4.139 4.340 -0.003 0.000 0.209 219 L C 3.058 179.846 176.870 -0.137 0.000 1.083 219 L CA 1.083 55.799 54.840 -0.207 0.000 0.752 219 L CB -0.572 41.293 42.059 -0.323 0.000 0.899 219 L HN 0.435 nan 8.230 nan 0.000 0.433 220 A N 0.003 122.670 122.820 -0.256 0.000 1.873 220 A HA -0.206 4.113 4.320 -0.003 0.000 0.215 220 A C 2.310 179.918 177.584 0.041 0.000 1.186 220 A CA 1.674 53.572 52.037 -0.233 0.000 0.616 220 A CB -0.327 18.302 19.000 -0.620 0.000 0.823 220 A HN 0.189 nan 8.150 nan 0.000 0.442 221 K N 0.049 120.448 120.400 -0.002 0.000 2.057 221 K HA 0.014 4.332 4.320 -0.003 0.000 0.207 221 K C 2.164 178.819 176.600 0.091 0.000 1.049 221 K CA 1.333 57.657 56.287 0.063 0.000 0.931 221 K CB -0.472 32.039 32.500 0.018 0.000 0.714 221 K HN 0.427 nan 8.250 nan 0.000 0.440 222 A N -0.115 122.747 122.820 0.070 0.000 1.908 222 A HA -0.213 4.105 4.320 -0.003 0.000 0.218 222 A C 2.071 179.748 177.584 0.155 0.000 1.181 222 A CA 1.642 53.731 52.037 0.086 0.000 0.627 222 A CB -1.129 17.902 19.000 0.051 0.000 0.818 222 A HN 0.630 nan 8.150 nan 0.000 0.445 223 W N 1.368 122.653 121.300 -0.025 0.000 2.318 223 W HA -0.230 4.428 4.660 -0.003 0.000 0.313 223 W C 2.425 178.979 176.519 0.059 0.000 1.221 223 W CA 2.451 59.792 57.345 -0.006 0.000 1.266 223 W CB -0.347 29.087 29.460 -0.043 0.000 1.150 223 W HN 0.298 nan 8.180 nan 0.000 0.496 224 S N 0.545 116.425 115.700 0.299 0.000 2.348 224 S HA -0.239 4.229 4.470 -0.003 0.000 0.221 224 S C 1.549 176.138 174.600 -0.018 0.000 1.033 224 S CA 1.560 59.818 58.200 0.096 0.000 1.010 224 S CB -0.680 62.660 63.200 0.233 0.000 0.891 224 S HN 0.245 nan 8.310 nan 0.000 0.442 225 E N 0.725 120.947 120.200 0.036 0.000 2.065 225 E HA -0.195 4.153 4.350 -0.003 0.000 0.201 225 E C 1.712 178.304 176.600 -0.013 0.000 1.016 225 E CA 1.362 57.768 56.400 0.011 0.000 0.818 225 E CB -0.652 29.067 29.700 0.031 0.000 0.749 225 E HN 0.702 nan 8.360 nan 0.000 0.453 226 Y N 1.413 121.638 120.300 -0.125 0.000 2.315 226 Y HA -0.257 4.291 4.550 -0.003 0.000 0.288 226 Y C 0.540 176.312 175.900 -0.213 0.000 1.154 226 Y CA 1.443 59.451 58.100 -0.153 0.000 1.229 226 Y CB -0.161 38.200 38.460 -0.166 0.000 0.980 226 Y HN 0.119 nan 8.280 nan 0.000 0.540 227 N N 1.444 120.046 118.700 -0.164 0.000 2.667 227 N HA -0.270 4.468 4.740 -0.003 0.000 0.263 227 N C -1.735 173.639 175.510 -0.226 0.000 1.038 227 N CA 0.881 53.786 53.050 -0.242 0.000 0.749 227 N CB -1.479 36.902 38.487 -0.177 0.000 0.892 227 N HN 0.449 nan 8.380 nan 0.000 0.546 228 N N 0.844 119.378 118.700 -0.277 0.000 2.623 228 N HA 0.438 5.176 4.740 -0.003 0.000 0.256 228 N C -2.222 173.074 175.510 -0.358 0.000 1.045 228 N CA -2.022 50.913 53.050 -0.193 0.000 0.863 228 N CB 1.418 39.930 38.487 0.042 0.000 1.182 228 N HN 0.040 nan 8.380 nan 0.000 0.523 229 P HA 0.015 nan 4.420 nan 0.000 0.228 229 P C 0.530 177.949 177.300 0.198 0.000 1.151 229 P CA 0.985 64.062 63.100 -0.038 0.000 0.770 229 P CB 0.377 32.104 31.700 0.044 0.000 0.786 230 R N -1.270 119.292 120.500 0.104 0.000 2.334 230 R HA 0.346 4.684 4.340 -0.003 0.000 0.212 230 R C 0.825 177.219 176.300 0.157 0.000 0.897 230 R CA -0.193 55.987 56.100 0.135 0.000 1.056 230 R CB 0.187 30.532 30.300 0.075 0.000 1.046 230 R HN 0.092 nan 8.270 nan 0.000 0.513 231 A N 1.382 124.296 122.820 0.156 0.000 2.351 231 A HA 0.612 4.930 4.320 -0.003 0.000 0.257 231 A C 0.131 177.914 177.584 0.333 0.000 1.087 231 A CA -0.251 51.876 52.037 0.151 0.000 0.798 231 A CB 0.500 19.495 19.000 -0.008 0.000 1.033 231 A HN 0.294 nan 8.150 nan 0.000 0.488 232 A N 1.124 124.052 122.820 0.179 0.000 2.261 232 A HA 0.749 5.067 4.320 -0.003 0.000 0.323 232 A C -0.238 177.415 177.584 0.115 0.000 1.107 232 A CA -0.641 51.483 52.037 0.145 0.000 0.883 232 A CB 0.447 19.483 19.000 0.059 0.000 1.251 232 A HN 0.741 nan 8.150 nan 0.000 0.502 233 I N 0.821 121.419 120.570 0.047 0.000 2.336 233 I HA 0.238 4.406 4.170 -0.003 0.000 0.292 233 I C -0.723 175.384 176.117 -0.016 0.000 0.991 233 I CA -0.560 60.749 61.300 0.016 0.000 1.227 233 I CB 1.472 39.463 38.000 -0.015 0.000 1.366 233 I HN 0.497 nan 8.210 nan 0.000 0.466 234 L N 8.624 129.820 121.223 -0.044 0.000 2.290 234 L HA 0.412 4.750 4.340 -0.003 0.000 0.284 234 L C -0.476 176.338 176.870 -0.093 0.000 1.078 234 L CA -0.035 54.758 54.840 -0.078 0.000 0.815 234 L CB 1.416 43.405 42.059 -0.117 0.000 1.162 234 L HN 0.420 nan 8.230 nan 0.000 0.435 235 V N 7.035 126.896 119.914 -0.088 0.000 2.370 235 V HA 0.484 4.602 4.120 -0.003 0.000 0.279 235 V C -0.551 175.409 176.094 -0.223 0.000 1.029 235 V CA -0.544 61.671 62.300 -0.142 0.000 0.870 235 V CB 1.763 33.558 31.823 -0.046 0.000 0.984 235 V HN 0.552 nan 8.190 nan 0.000 0.451 236 V N 8.061 127.779 119.914 -0.327 0.000 2.432 236 V HA 0.447 4.565 4.120 -0.003 0.000 0.271 236 V C 0.270 176.234 176.094 -0.216 0.000 1.046 236 V CA 0.048 62.183 62.300 -0.276 0.000 0.945 236 V CB 0.933 32.543 31.823 -0.355 0.000 0.992 236 V HN 0.882 nan 8.190 nan 0.000 0.471 237 V N 2.373 122.178 119.914 -0.182 0.000 2.960 237 V HA 0.632 4.750 4.120 -0.003 0.000 0.315 237 V C -0.295 175.704 176.094 -0.159 0.000 1.087 237 V CA -1.029 61.167 62.300 -0.174 0.000 0.982 237 V CB 1.704 33.417 31.823 -0.183 0.000 1.039 237 V HN 0.782 nan 8.190 nan 0.000 0.437 238 Q N 0.544 120.254 119.800 -0.150 0.000 2.382 238 Q HA 0.382 4.720 4.340 -0.003 0.000 0.229 238 Q C 1.025 176.945 176.000 -0.133 0.000 1.006 238 Q CA -0.416 55.294 55.803 -0.154 0.000 0.916 238 Q CB 1.814 30.470 28.738 -0.136 0.000 1.235 238 Q HN 0.661 nan 8.270 nan 0.000 0.512 239 V N 0.252 120.089 119.914 -0.128 0.000 2.358 239 V HA -0.158 3.960 4.120 -0.003 0.000 0.246 239 V C 0.464 176.509 176.094 -0.082 0.000 1.047 239 V CA 1.648 63.887 62.300 -0.101 0.000 1.035 239 V CB -0.183 31.584 31.823 -0.094 0.000 0.658 239 V HN 0.639 nan 8.190 nan 0.000 0.452 240 E N 0.666 120.818 120.200 -0.079 0.000 2.145 240 E HA 0.508 4.856 4.350 -0.003 0.000 0.270 240 E C -0.778 175.781 176.600 -0.067 0.000 0.906 240 E CA -0.218 56.145 56.400 -0.061 0.000 0.761 240 E CB 1.972 31.644 29.700 -0.046 0.000 1.116 240 E HN 0.245 nan 8.360 nan 0.000 0.408 241 E N 2.864 123.021 120.200 -0.072 0.000 2.923 241 E HA 0.179 4.528 4.350 -0.003 0.000 0.266 241 E C 0.162 176.712 176.600 -0.084 0.000 1.157 241 E CA -0.096 56.249 56.400 -0.091 0.000 0.795 241 E CB 0.108 29.726 29.700 -0.137 0.000 1.454 241 E HN 0.305 nan 8.360 nan 0.000 0.386 242 R N 1.271 121.753 120.500 -0.029 0.000 2.148 242 R HA -0.015 4.323 4.340 -0.003 0.000 0.227 242 R C 0.860 177.194 176.300 0.055 0.000 1.103 242 R CA 0.917 57.032 56.100 0.026 0.000 0.983 242 R CB -0.006 30.324 30.300 0.049 0.000 0.874 242 R HN 0.172 nan 8.270 nan 0.000 0.451 243 N N 1.551 120.259 118.700 0.013 0.000 2.416 243 N HA -0.031 4.707 4.740 -0.003 0.000 0.215 243 N C 1.365 176.821 175.510 -0.091 0.000 1.208 243 N CA 0.043 53.109 53.050 0.026 0.000 0.834 243 N CB 0.024 38.508 38.487 -0.006 0.000 1.072 243 N HN 0.270 nan 8.380 nan 0.000 0.472 244 M N -2.223 117.217 119.600 -0.265 0.000 2.296 244 M HA -0.088 4.390 4.480 -0.003 0.000 0.265 244 M C 0.872 176.917 176.300 -0.425 0.000 1.064 244 M CA 1.233 56.260 55.300 -0.456 0.000 1.109 244 M CB -0.606 31.677 32.600 -0.530 0.000 1.396 244 M HN 0.031 nan 8.290 nan 0.000 0.430 245 Y N 1.409 121.780 120.300 0.119 0.000 2.274 245 Y HA -0.147 4.401 4.550 -0.003 0.000 0.290 245 Y C 2.621 178.606 175.900 0.143 0.000 1.145 245 Y CA 1.719 59.936 58.100 0.194 0.000 1.203 245 Y CB -0.684 37.870 38.460 0.157 0.000 0.984 245 Y HN 0.428 nan 8.280 nan 0.000 0.533 246 E N 0.407 120.702 120.200 0.158 0.000 2.058 246 E HA -0.294 4.054 4.350 -0.003 0.000 0.194 246 E C 2.381 179.029 176.600 0.080 0.000 0.997 246 E CA 1.413 57.868 56.400 0.091 0.000 0.801 246 E CB -0.108 29.612 29.700 0.033 0.000 0.746 246 E HN 0.411 nan 8.360 nan 0.000 0.450 247 Q N -0.123 119.654 119.800 -0.039 0.000 2.083 247 Q HA -0.193 4.145 4.340 -0.003 0.000 0.198 247 Q C 1.934 177.910 176.000 -0.039 0.000 0.969 247 Q CA 1.375 57.129 55.803 -0.080 0.000 0.838 247 Q CB -0.228 28.359 28.738 -0.251 0.000 0.900 247 Q HN 0.542 nan 8.270 nan 0.000 0.436 248 H N -0.723 118.377 119.070 0.050 0.000 2.387 248 H HA -0.160 4.394 4.556 -0.002 0.000 0.299 248 H C 1.806 177.197 175.328 0.105 0.000 1.099 248 H CA 1.523 57.607 56.048 0.059 0.000 1.315 248 H CB -0.515 29.286 29.762 0.065 0.000 1.380 248 H HN 0.351 nan 8.280 nan 0.000 0.513 249 Y N 1.115 121.501 120.300 0.143 0.000 2.224 249 Y HA -0.148 4.400 4.550 -0.003 0.000 0.289 249 Y C 2.516 178.438 175.900 0.037 0.000 1.146 249 Y CA 0.979 59.128 58.100 0.080 0.000 1.182 249 Y CB -0.421 38.082 38.460 0.072 0.000 0.983 249 Y HN 0.027 nan 8.280 nan 0.000 0.524 250 I N -1.175 119.548 120.570 0.254 0.000 2.202 250 I HA -0.320 3.848 4.170 -0.003 0.000 0.242 250 I C 2.358 178.498 176.117 0.037 0.000 1.091 250 I CA 1.545 62.926 61.300 0.135 0.000 1.368 250 I CB -0.528 37.541 38.000 0.116 0.000 1.058 250 I HN 0.070 nan 8.210 nan 0.000 0.410 251 S N 0.811 116.538 115.700 0.046 0.000 2.399 251 S HA -0.145 4.323 4.470 -0.003 0.000 0.231 251 S C 2.213 176.791 174.600 -0.036 0.000 1.022 251 S CA 1.240 59.444 58.200 0.007 0.000 0.983 251 S CB -0.315 62.910 63.200 0.041 0.000 0.803 251 S HN 0.540 nan 8.310 nan 0.000 0.480 252 A N 1.660 124.447 122.820 -0.054 0.000 1.898 252 A HA 0.019 4.337 4.320 -0.003 0.000 0.216 252 A C 2.095 179.569 177.584 -0.183 0.000 1.181 252 A CA 1.053 53.009 52.037 -0.136 0.000 0.620 252 A CB -0.712 18.171 19.000 -0.195 0.000 0.819 252 A HN 0.446 nan 8.150 nan 0.000 0.442 253 L N -0.577 120.536 121.223 -0.182 0.000 2.012 253 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 253 L C 2.609 179.461 176.870 -0.030 0.000 1.073 253 L CA 1.261 56.029 54.840 -0.120 0.000 0.748 253 L CB -0.765 41.287 42.059 -0.011 0.000 0.891 253 L HN 0.363 nan 8.230 nan 0.000 0.431 254 L N -0.420 120.798 121.223 -0.007 0.000 2.013 254 L HA -0.282 4.056 4.340 -0.003 0.000 0.212 254 L C 2.917 179.707 176.870 -0.134 0.000 1.073 254 L CA 1.592 56.408 54.840 -0.040 0.000 0.753 254 L CB -0.513 41.470 42.059 -0.127 0.000 0.890 254 L HN 0.288 nan 8.230 nan 0.000 0.432 255 R N 0.109 120.520 120.500 -0.148 0.000 2.057 255 R HA -0.143 4.195 4.340 -0.003 0.000 0.229 255 R C 2.135 178.287 176.300 -0.247 0.000 1.136 255 R CA 1.629 57.633 56.100 -0.159 0.000 0.952 255 R CB -0.000 30.235 30.300 -0.108 0.000 0.848 255 R HN 0.396 nan 8.270 nan 0.000 0.430 256 E N -0.316 119.726 120.200 -0.264 0.000 2.086 256 E HA -0.114 4.234 4.350 -0.003 0.000 0.190 256 E C 1.875 178.179 176.600 -0.493 0.000 0.975 256 E CA 0.846 57.060 56.400 -0.309 0.000 0.813 256 E CB 0.158 29.730 29.700 -0.214 0.000 0.768 256 E HN 0.207 nan 8.360 nan 0.000 0.457 257 K N -0.014 120.091 120.400 -0.492 0.000 2.128 257 K HA -0.021 4.297 4.320 -0.003 0.000 0.202 257 K C 1.664 177.782 176.600 -0.803 0.000 1.050 257 K CA 0.826 56.732 56.287 -0.635 0.000 0.966 257 K CB 0.315 32.419 32.500 -0.661 0.000 0.759 257 K HN 0.141 nan 8.250 nan 0.000 0.454 258 H N -1.037 117.792 119.070 -0.401 0.000 2.648 258 H HA 0.113 4.667 4.556 -0.003 0.000 0.265 258 H C -0.330 174.822 175.328 -0.294 0.000 0.961 258 H CA 0.292 56.160 56.048 -0.299 0.000 1.185 258 H CB 0.489 30.092 29.762 -0.264 0.000 1.449 258 H HN 0.288 nan 8.280 nan 0.000 0.523 259 H N -0.421 118.561 119.070 -0.147 0.000 2.826 259 H HA -0.117 4.437 4.556 -0.004 0.000 0.306 259 H C -0.157 174.994 175.328 -0.295 0.000 1.235 259 H CA 0.701 56.648 56.048 -0.169 0.000 1.150 259 H CB -2.256 27.441 29.762 -0.107 0.000 1.409 259 H HN 0.345 nan 8.280 nan 0.000 0.420 260 I N 0.644 121.023 120.570 -0.319 0.000 2.509 260 I HA 0.289 4.457 4.170 -0.003 0.000 0.293 260 I C 0.924 176.880 176.117 -0.268 0.000 1.020 260 I CA -0.792 60.191 61.300 -0.528 0.000 1.088 260 I CB 2.308 39.770 38.000 -0.896 0.000 1.267 260 I HN 0.015 nan 8.210 nan 0.000 0.430 261 R N 4.207 124.610 120.500 -0.162 0.000 2.441 261 R HA 0.519 4.857 4.340 -0.003 0.000 0.284 261 R C -0.523 175.733 176.300 -0.074 0.000 1.070 261 R CA -0.119 55.936 56.100 -0.074 0.000 1.047 261 R CB 0.996 31.289 30.300 -0.012 0.000 1.016 261 R HN 0.813 nan 8.270 nan 0.000 0.477 262 S N 4.541 120.210 115.700 -0.051 0.000 2.599 262 S HA 0.653 5.121 4.470 -0.003 0.000 0.294 262 S C -0.352 174.238 174.600 -0.018 0.000 1.094 262 S CA -1.007 57.173 58.200 -0.034 0.000 0.931 262 S CB 1.367 64.548 63.200 -0.033 0.000 1.093 262 S HN 0.703 nan 8.310 nan 0.000 0.488 263 I N -0.639 119.919 120.570 -0.020 0.000 2.647 263 I HA 0.738 4.906 4.170 -0.003 0.000 0.295 263 I C -0.832 175.262 176.117 -0.038 0.000 1.078 263 I CA -1.273 60.015 61.300 -0.021 0.000 1.048 263 I CB 2.205 40.193 38.000 -0.020 0.000 1.239 263 I HN 0.933 nan 8.210 nan 0.000 0.421 264 R N 4.380 124.857 120.500 -0.038 0.000 2.393 264 R HA 0.729 5.067 4.340 -0.003 0.000 0.310 264 R C -1.366 174.891 176.300 -0.072 0.000 0.968 264 R CA -0.921 55.138 56.100 -0.069 0.000 0.867 264 R CB 1.667 31.922 30.300 -0.075 0.000 1.124 264 R HN 0.513 nan 8.270 nan 0.000 0.450 265 K N 1.896 122.237 120.400 -0.098 0.000 2.527 265 K HA 0.255 4.573 4.320 -0.003 0.000 0.260 265 K C -0.622 175.910 176.600 -0.113 0.000 0.937 265 K CA -0.711 55.521 56.287 -0.091 0.000 0.826 265 K CB 2.329 34.780 32.500 -0.081 0.000 1.359 265 K HN 0.921 nan 8.250 nan 0.000 0.434 266 T N -1.412 113.078 114.554 -0.106 0.000 2.868 266 T HA 0.282 4.630 4.350 -0.003 0.000 0.292 266 T C 1.737 176.362 174.700 -0.124 0.000 1.028 266 T CA -0.575 61.449 62.100 -0.126 0.000 1.059 266 T CB 0.480 69.276 68.868 -0.120 0.000 0.991 266 T HN 0.467 nan 8.240 nan 0.000 0.531 267 L N 0.843 121.969 121.223 -0.161 0.000 2.079 267 L HA -0.091 4.247 4.340 -0.003 0.000 0.210 267 L C 3.191 179.997 176.870 -0.106 0.000 1.081 267 L CA 1.767 56.518 54.840 -0.148 0.000 0.752 267 L CB -0.792 41.106 42.059 -0.269 0.000 0.896 267 L HN 0.961 nan 8.230 nan 0.000 0.433 268 T N -1.157 113.330 114.554 -0.112 0.000 2.857 268 T HA -0.158 4.190 4.350 -0.003 0.000 0.266 268 T C 1.709 176.381 174.700 -0.047 0.000 1.048 268 T CA 1.199 63.258 62.100 -0.068 0.000 1.139 268 T CB 0.003 68.831 68.868 -0.067 0.000 0.874 268 T HN 0.344 nan 8.240 nan 0.000 0.455 269 E N 0.078 120.245 120.200 -0.056 0.000 2.118 269 E HA -0.081 4.267 4.350 -0.003 0.000 0.195 269 E C 2.058 178.637 176.600 -0.036 0.000 0.992 269 E CA 1.274 57.648 56.400 -0.044 0.000 0.804 269 E CB -0.172 29.497 29.700 -0.052 0.000 0.741 269 E HN 0.569 nan 8.360 nan 0.000 0.458 270 I N 0.920 121.464 120.570 -0.042 0.000 2.252 270 I HA -0.245 3.923 4.170 -0.003 0.000 0.245 270 I C 2.239 178.352 176.117 -0.007 0.000 1.102 270 I CA 1.098 62.381 61.300 -0.029 0.000 1.385 270 I CB -0.192 37.786 38.000 -0.036 0.000 1.064 270 I HN 0.067 nan 8.210 nan 0.000 0.414 271 D N 0.774 121.173 120.400 -0.002 0.000 2.116 271 D HA -0.244 4.394 4.640 -0.003 0.000 0.193 271 D C 2.224 178.531 176.300 0.011 0.000 0.998 271 D CA 1.729 55.739 54.000 0.016 0.000 0.836 271 D CB 0.001 40.812 40.800 0.019 0.000 0.951 271 D HN 0.359 nan 8.370 nan 0.000 0.449 272 Q N -0.713 119.087 119.800 0.000 0.000 2.123 272 Q HA -0.064 4.275 4.340 -0.003 0.000 0.199 272 Q C 1.839 177.839 176.000 0.000 0.000 0.966 272 Q CA 1.087 56.890 55.803 0.000 0.000 0.845 272 Q CB 0.085 28.820 28.738 -0.006 0.000 0.907 272 Q HN 0.416 nan 8.270 nan 0.000 0.439 273 E N -0.506 119.691 120.200 -0.004 0.000 2.434 273 E HA 0.118 4.466 4.350 -0.003 0.000 0.207 273 E C 0.299 176.898 176.600 -0.002 0.000 0.929 273 E CA -0.080 56.317 56.400 -0.005 0.000 1.001 273 E CB 0.852 30.545 29.700 -0.011 0.000 1.016 273 E HN 0.167 nan 8.360 nan 0.000 0.502 274 G N 1.846 110.646 108.800 -0.000 0.000 2.395 274 G HA2 0.375 4.333 3.960 -0.003 0.000 0.283 274 G HA3 0.375 4.333 3.960 -0.003 0.000 0.283 274 G C -0.582 174.325 174.900 0.012 0.000 1.178 274 G CA -0.395 44.707 45.100 0.003 0.000 0.837 274 G HN -0.066 nan 8.290 nan 0.000 0.518 275 K N 1.487 121.895 120.400 0.013 0.000 2.508 275 K HA 0.486 4.804 4.320 -0.003 0.000 0.260 275 K C -1.409 175.204 176.600 0.021 0.000 0.949 275 K CA -0.977 55.322 56.287 0.019 0.000 0.834 275 K CB 2.410 34.919 32.500 0.016 0.000 1.365 275 K HN 0.335 nan 8.250 nan 0.000 0.437 276 I N 3.021 123.607 120.570 0.026 0.000 2.331 276 I HA 0.207 4.376 4.170 -0.003 0.000 0.292 276 I C 0.337 176.469 176.117 0.026 0.000 0.998 276 I CA -0.937 60.380 61.300 0.029 0.000 1.267 276 I CB 0.917 38.938 38.000 0.035 0.000 1.386 276 I HN 0.330 nan 8.210 nan 0.000 0.476 277 L N 7.495 128.733 121.223 0.026 0.000 2.479 277 L HA 0.206 4.544 4.340 -0.003 0.000 0.248 277 L C -1.245 175.639 176.870 0.022 0.000 1.205 277 L CA -1.365 53.489 54.840 0.022 0.000 0.817 277 L CB -0.112 41.961 42.059 0.023 0.000 1.162 277 L HN 0.387 nan 8.230 nan 0.000 0.486 278 P HA -0.170 nan 4.420 nan 0.000 0.218 278 P C 0.538 177.847 177.300 0.017 0.000 1.148 278 P CA 1.116 64.226 63.100 0.016 0.000 0.822 278 P CB -0.026 31.681 31.700 0.012 0.000 0.784 279 D N -1.508 118.903 120.400 0.018 0.000 2.319 279 D HA 0.061 4.699 4.640 -0.003 0.000 0.230 279 D C 1.324 177.640 176.300 0.027 0.000 1.094 279 D CA 0.460 54.471 54.000 0.018 0.000 0.856 279 D CB -0.957 39.852 40.800 0.015 0.000 0.915 279 D HN 0.223 nan 8.370 nan 0.000 0.517 280 G N -0.514 108.304 108.800 0.031 0.000 2.179 280 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.260 280 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.260 280 G C 0.433 175.365 174.900 0.053 0.000 0.977 280 G CA 0.486 45.609 45.100 0.039 0.000 0.641 280 G HN 0.595 nan 8.290 nan 0.000 0.533 281 T N 0.311 114.897 114.554 0.054 0.000 2.909 281 T HA 0.550 4.898 4.350 -0.003 0.000 0.289 281 T C 0.107 174.834 174.700 0.046 0.000 1.005 281 T CA -0.280 61.862 62.100 0.069 0.000 1.084 281 T CB 0.919 69.834 68.868 0.078 0.000 0.975 281 T HN 0.685 nan 8.240 nan 0.000 0.509 282 L N 4.255 125.499 121.223 0.035 0.000 2.265 282 L HA 0.563 4.901 4.340 -0.003 0.000 0.288 282 L C -0.049 176.825 176.870 0.007 0.000 1.058 282 L CA 0.286 55.136 54.840 0.016 0.000 0.809 282 L CB 1.044 43.102 42.059 -0.000 0.000 1.179 282 L HN 0.527 nan 8.230 nan 0.000 0.429 283 S N 4.541 120.247 115.700 0.009 0.000 2.449 283 S HA 0.842 5.310 4.470 -0.003 0.000 0.310 283 S C -1.089 173.511 174.600 0.000 0.000 1.096 283 S CA -0.520 57.684 58.200 0.007 0.000 1.095 283 S CB 0.919 64.126 63.200 0.012 0.000 1.007 283 S HN 0.462 nan 8.310 nan 0.000 0.474 284 V N 4.133 124.044 119.914 -0.005 0.000 2.686 284 V HA 0.378 4.496 4.120 -0.003 0.000 0.306 284 V C -0.997 175.093 176.094 -0.007 0.000 1.065 284 V CA -0.976 61.317 62.300 -0.010 0.000 0.894 284 V CB 1.763 33.571 31.823 -0.024 0.000 1.004 284 V HN 0.974 nan 8.190 nan 0.000 0.424 285 D N 4.154 124.550 120.400 -0.007 0.000 2.982 285 D HA -0.158 4.481 4.640 -0.003 0.000 0.207 285 D C 1.402 177.704 176.300 0.002 0.000 1.258 285 D CA 1.991 55.989 54.000 -0.003 0.000 0.758 285 D CB -0.742 40.053 40.800 -0.007 0.000 0.886 285 D HN 1.435 nan 8.370 nan 0.000 0.389 286 G N 0.876 109.679 108.800 0.005 0.000 2.228 286 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.270 286 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.270 286 G C 0.366 175.275 174.900 0.015 0.000 0.976 286 G CA 0.950 46.056 45.100 0.010 0.000 0.636 286 G HN 0.656 nan 8.290 nan 0.000 0.542 287 Q N -0.030 119.778 119.800 0.014 0.000 2.365 287 Q HA 0.727 5.065 4.340 -0.003 0.000 0.269 287 Q C 0.352 176.363 176.000 0.018 0.000 1.061 287 Q CA -0.189 55.628 55.803 0.023 0.000 0.816 287 Q CB 1.580 30.335 28.738 0.030 0.000 1.325 287 Q HN 0.886 nan 8.270 nan 0.000 0.446 288 A N 3.469 126.304 122.820 0.025 0.000 2.466 288 A HA 0.321 4.639 4.320 -0.003 0.000 0.238 288 A C -0.532 177.049 177.584 -0.006 0.000 1.074 288 A CA 0.123 52.169 52.037 0.016 0.000 0.774 288 A CB 0.223 19.243 19.000 0.033 0.000 1.015 288 A HN 0.628 nan 8.150 nan 0.000 0.498 289 I N 2.231 122.772 120.570 -0.049 0.000 2.418 289 I HA 0.209 4.377 4.170 -0.003 0.000 0.287 289 I C 1.009 176.987 176.117 -0.232 0.000 1.008 289 I CA 0.041 61.289 61.300 -0.088 0.000 1.104 289 I CB 1.411 39.368 38.000 -0.071 0.000 1.264 289 I HN 0.802 nan 8.210 nan 0.000 0.438 290 S N 4.469 119.977 115.700 -0.319 0.000 2.497 290 S HA 0.262 4.730 4.470 -0.003 0.000 0.218 290 S C 0.416 174.716 174.600 -0.499 0.000 1.023 290 S CA -0.138 57.569 58.200 -0.821 0.000 0.913 290 S CB 0.452 63.060 63.200 -0.987 0.000 0.800 290 S HN 0.313 nan 8.310 nan 0.000 0.505 291 V N 2.085 121.887 119.914 -0.185 0.000 2.577 291 V HA 0.531 4.649 4.120 -0.003 0.000 0.303 291 V C -0.913 175.140 176.094 -0.069 0.000 1.042 291 V CA -0.791 61.462 62.300 -0.078 0.000 0.872 291 V CB 1.877 33.702 31.823 0.002 0.000 0.998 291 V HN 0.179 nan 8.190 nan 0.000 0.423 292 V N 5.210 125.078 119.914 -0.077 0.000 2.311 292 V HA 0.315 4.433 4.120 -0.003 0.000 0.275 292 V C -0.839 175.153 176.094 -0.171 0.000 1.022 292 V CA -0.625 61.558 62.300 -0.195 0.000 0.830 292 V CB 1.145 32.788 31.823 -0.300 0.000 1.012 292 V HN 0.770 nan 8.190 nan 0.000 0.452 293 Y N 6.400 126.526 120.300 -0.290 0.000 2.404 293 Y HA 0.556 5.103 4.550 -0.003 0.000 0.344 293 Y C -0.603 175.153 175.900 -0.241 0.000 0.970 293 Y CA -2.045 55.952 58.100 -0.172 0.000 1.180 293 Y CB 0.625 39.017 38.460 -0.114 0.000 1.138 293 Y HN 0.504 nan 8.280 nan 0.000 0.510 294 F N 6.469 126.351 119.950 -0.114 0.000 2.445 294 F HA 0.395 4.921 4.527 -0.003 0.000 0.359 294 F C 1.041 176.567 175.800 -0.457 0.000 1.101 294 F CA 0.200 58.070 58.000 -0.218 0.000 1.177 294 F CB 0.842 39.810 39.000 -0.053 0.000 1.110 294 F HN 0.464 nan 8.300 nan 0.000 0.522 295 R N 2.321 122.651 120.500 -0.283 0.000 2.629 295 R HA 0.591 4.929 4.340 -0.003 0.000 0.408 295 R C -0.388 175.891 176.300 -0.034 0.000 1.057 295 R CA -0.206 55.741 56.100 -0.256 0.000 1.119 295 R CB 0.711 30.758 30.300 -0.422 0.000 1.403 295 R HN 0.646 nan 8.270 nan 0.000 0.576 296 A N -1.587 121.280 122.820 0.079 0.000 2.568 296 A HA 0.669 4.987 4.320 -0.003 0.000 0.291 296 A C 0.385 178.014 177.584 0.074 0.000 1.159 296 A CA -0.072 51.980 52.037 0.025 0.000 0.679 296 A CB 0.873 19.810 19.000 -0.105 0.000 1.285 296 A HN 0.155 nan 8.150 nan 0.000 0.428 297 G N -2.079 106.613 108.800 -0.180 0.000 2.175 297 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.244 297 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.244 297 G C 0.541 175.594 174.900 0.255 0.000 0.982 297 G CA 1.314 46.404 45.100 -0.018 0.000 0.641 297 G HN 2.124 nan 8.290 nan 0.000 0.527 298 Y N -0.160 120.216 120.300 0.126 0.000 2.523 298 Y HA 0.592 5.140 4.550 -0.003 0.000 0.279 298 Y C 0.995 176.982 175.900 0.145 0.000 1.139 298 Y CA 0.519 58.691 58.100 0.119 0.000 1.296 298 Y CB 0.120 38.528 38.460 -0.088 0.000 1.045 298 Y HN 0.367 nan 8.280 nan 0.000 0.538 299 T N 2.103 116.341 114.554 -0.528 0.000 2.886 299 T HA 0.314 4.662 4.350 -0.003 0.000 0.292 299 T C -2.136 172.203 174.700 -0.601 0.000 1.012 299 T CA -2.364 59.355 62.100 -0.635 0.000 0.982 299 T CB 1.724 70.231 68.868 -0.600 0.000 1.018 299 T HN -0.151 nan 8.240 nan 0.000 0.451 300 P HA -0.090 nan 4.420 nan 0.000 0.219 300 P C 0.894 178.125 177.300 -0.115 0.000 1.146 300 P CA 1.086 63.938 63.100 -0.414 0.000 0.808 300 P CB 0.128 31.633 31.700 -0.324 0.000 0.779 301 K N -0.396 119.890 120.400 -0.190 0.000 2.360 301 K HA -0.122 4.196 4.320 -0.003 0.000 0.201 301 K C 1.195 177.690 176.600 -0.174 0.000 1.046 301 K CA 1.015 57.219 56.287 -0.139 0.000 0.945 301 K CB -0.459 31.957 32.500 -0.139 0.000 0.750 301 K HN 0.123 nan 8.250 nan 0.000 0.464 302 D N -0.302 119.949 120.400 -0.249 0.000 2.355 302 D HA -0.039 4.599 4.640 -0.003 0.000 0.218 302 D C -0.298 175.637 176.300 -0.608 0.000 1.004 302 D CA 0.770 54.510 54.000 -0.434 0.000 0.880 302 D CB 0.175 40.618 40.800 -0.595 0.000 0.911 302 D HN 0.254 nan 8.370 nan 0.000 0.528 303 Y N -0.072 120.036 120.300 -0.320 0.000 2.638 303 Y HA 0.242 4.790 4.550 -0.003 0.000 0.367 303 Y C -1.485 174.315 175.900 -0.167 0.000 1.001 303 Y CA -1.591 56.258 58.100 -0.417 0.000 1.133 303 Y CB 1.235 39.132 38.460 -0.938 0.000 1.199 303 Y HN -0.074 nan 8.280 nan 0.000 0.642 304 P HA -0.070 nan 4.420 nan 0.000 0.223 304 P C 0.387 177.734 177.300 0.078 0.000 1.151 304 P CA 1.003 64.119 63.100 0.026 0.000 0.787 304 P CB 0.598 32.286 31.700 -0.020 0.000 0.788 305 S N -2.064 113.685 115.700 0.081 0.000 2.732 305 S HA 0.332 4.800 4.470 -0.003 0.000 0.293 305 S C 0.960 175.695 174.600 0.225 0.000 1.159 305 S CA -0.706 57.572 58.200 0.130 0.000 0.847 305 S CB 1.432 64.676 63.200 0.072 0.000 1.169 305 S HN -0.274 nan 8.310 nan 0.000 0.501 306 E N 1.197 121.540 120.200 0.239 0.000 2.267 306 E HA -0.062 4.286 4.350 -0.003 0.000 0.197 306 E C 1.880 178.613 176.600 0.222 0.000 0.998 306 E CA 1.136 57.709 56.400 0.289 0.000 0.830 306 E CB -0.638 29.174 29.700 0.187 0.000 0.751 306 E HN 0.573 nan 8.360 nan 0.000 0.491 307 S N 1.397 117.172 115.700 0.126 0.000 2.359 307 S HA -0.186 4.282 4.470 -0.003 0.000 0.224 307 S C 1.831 176.473 174.600 0.071 0.000 1.035 307 S CA 1.468 59.716 58.200 0.079 0.000 1.018 307 S CB -0.134 63.084 63.200 0.031 0.000 0.876 307 S HN 0.264 nan 8.310 nan 0.000 0.448 308 E N 0.261 120.468 120.200 0.012 0.000 2.150 308 E HA -0.084 4.265 4.350 -0.003 0.000 0.193 308 E C 1.637 178.279 176.600 0.071 0.000 0.985 308 E CA 0.890 57.232 56.400 -0.097 0.000 0.814 308 E CB -0.254 29.231 29.700 -0.358 0.000 0.752 308 E HN 0.655 nan 8.360 nan 0.000 0.466 309 W N 0.652 122.121 121.300 0.281 0.000 2.388 309 W HA -0.018 4.640 4.660 -0.003 0.000 0.294 309 W C 2.493 179.096 176.519 0.139 0.000 1.212 309 W CA 0.462 57.946 57.345 0.231 0.000 1.271 309 W CB -0.022 29.507 29.460 0.115 0.000 1.126 309 W HN -0.021 nan 8.180 nan 0.000 0.535 310 R N 0.314 121.006 120.500 0.320 0.000 2.081 310 R HA -0.174 4.164 4.340 -0.003 0.000 0.235 310 R C 2.271 178.668 176.300 0.162 0.000 1.131 310 R CA 1.719 57.938 56.100 0.197 0.000 0.960 310 R CB -0.586 29.798 30.300 0.139 0.000 0.856 310 R HN 0.164 nan 8.270 nan 0.000 0.436 311 A N 0.512 123.415 122.820 0.139 0.000 1.898 311 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 311 A C 2.076 179.758 177.584 0.162 0.000 1.181 311 A CA 1.386 53.487 52.037 0.107 0.000 0.620 311 A CB -0.391 18.639 19.000 0.049 0.000 0.819 311 A HN 0.193 nan 8.150 nan 0.000 0.442 312 R N -0.157 120.480 120.500 0.228 0.000 2.083 312 R HA -0.049 4.289 4.340 -0.003 0.000 0.237 312 R C 2.019 178.471 176.300 0.254 0.000 1.137 312 R CA 1.540 57.820 56.100 0.300 0.000 0.951 312 R CB -0.655 29.880 30.300 0.393 0.000 0.851 312 R HN 0.487 nan 8.270 nan 0.000 0.434 313 L N 0.128 121.487 121.223 0.228 0.000 2.017 313 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 313 L C 2.132 179.082 176.870 0.135 0.000 1.073 313 L CA 1.666 56.605 54.840 0.165 0.000 0.745 313 L CB -0.603 41.541 42.059 0.142 0.000 0.894 313 L HN 0.370 nan 8.230 nan 0.000 0.432 314 L N -0.059 121.240 121.223 0.126 0.000 2.013 314 L HA -0.296 4.043 4.340 -0.003 0.000 0.212 314 L C 2.531 179.460 176.870 0.099 0.000 1.073 314 L CA 2.019 56.917 54.840 0.096 0.000 0.753 314 L CB -0.313 41.794 42.059 0.081 0.000 0.890 314 L HN 0.215 nan 8.230 nan 0.000 0.432 315 M N -1.240 118.434 119.600 0.123 0.000 2.132 315 M HA -0.182 4.296 4.480 -0.003 0.000 0.263 315 M C 2.229 178.617 176.300 0.147 0.000 1.065 315 M CA 1.678 57.051 55.300 0.121 0.000 1.122 315 M CB -0.337 32.350 32.600 0.146 0.000 1.365 315 M HN 0.256 nan 8.290 nan 0.000 0.411 316 E N 0.792 121.100 120.200 0.180 0.000 2.085 316 E HA -0.217 4.131 4.350 -0.003 0.000 0.194 316 E C 1.838 178.509 176.600 0.118 0.000 0.994 316 E CA 1.614 58.112 56.400 0.163 0.000 0.801 316 E CB -0.050 29.744 29.700 0.157 0.000 0.743 316 E HN 0.487 nan 8.360 nan 0.000 0.453 317 Q N 0.225 120.085 119.800 0.100 0.000 2.297 317 Q HA -0.032 4.306 4.340 -0.003 0.000 0.204 317 Q C 1.276 177.320 176.000 0.073 0.000 0.962 317 Q CA 0.653 56.502 55.803 0.077 0.000 0.879 317 Q CB -0.120 28.657 28.738 0.065 0.000 0.947 317 Q HN 0.263 nan 8.270 nan 0.000 0.462 318 S N 0.213 115.960 115.700 0.079 0.000 2.695 318 S HA -0.024 4.444 4.470 -0.003 0.000 0.250 318 S C 1.260 175.911 174.600 0.085 0.000 1.355 318 S CA 0.303 58.547 58.200 0.072 0.000 0.965 318 S CB 0.515 63.752 63.200 0.062 0.000 0.987 318 S HN 0.243 nan 8.310 nan 0.000 0.576 319 S N 0.075 115.835 115.700 0.100 0.000 2.497 319 S HA 0.492 4.960 4.470 -0.003 0.000 0.218 319 S C 0.988 175.712 174.600 0.206 0.000 1.023 319 S CA 0.020 58.309 58.200 0.148 0.000 0.913 319 S CB -0.887 62.413 63.200 0.167 0.000 0.800 319 S HN 1.163 nan 8.310 nan 0.000 0.505 320 A N 2.130 125.012 122.820 0.104 0.000 2.583 320 A HA 0.314 4.632 4.320 -0.003 0.000 0.231 320 A C 0.175 177.787 177.584 0.046 0.000 1.065 320 A CA 0.063 52.086 52.037 -0.024 0.000 0.760 320 A CB -0.477 18.473 19.000 -0.084 0.000 1.001 320 A HN 0.496 nan 8.150 nan 0.000 0.509 321 I N 1.542 122.113 120.570 0.002 0.000 2.396 321 I HA 0.150 4.318 4.170 -0.003 0.000 0.289 321 I C 0.124 176.271 176.117 0.050 0.000 1.056 321 I CA -0.023 61.312 61.300 0.058 0.000 1.365 321 I CB 0.868 38.907 38.000 0.064 0.000 1.407 321 I HN 0.470 nan 8.210 nan 0.000 0.509 322 K N 5.129 125.585 120.400 0.094 0.000 2.227 322 K HA 0.286 4.604 4.320 -0.003 0.000 0.280 322 K C -0.805 175.883 176.600 0.146 0.000 1.041 322 K CA -0.248 56.142 56.287 0.173 0.000 0.905 322 K CB 1.269 33.938 32.500 0.282 0.000 1.068 322 K HN 0.559 nan 8.250 nan 0.000 0.470 323 C N 7.611 127.045 119.300 0.223 0.000 2.170 323 C HA 0.523 4.981 4.460 -0.003 0.000 0.339 323 C C -2.365 172.851 174.990 0.377 0.000 1.056 323 C CA -1.810 57.341 59.018 0.223 0.000 1.535 323 C CB -0.797 27.081 27.740 0.230 0.000 1.785 323 C HN 0.678 nan 8.230 nan 0.000 0.440 324 P HA 0.410 nan 4.420 nan 0.000 0.307 324 P C -0.207 177.128 177.300 0.059 0.000 1.307 324 P CA -0.014 63.094 63.100 0.013 0.000 0.814 324 P CB 1.159 32.853 31.700 -0.009 0.000 1.311 325 T N -2.356 112.167 114.554 -0.053 0.000 2.766 325 T HA 0.122 4.470 4.350 -0.003 0.000 0.295 325 T C 1.447 176.225 174.700 0.130 0.000 1.024 325 T CA -0.335 61.806 62.100 0.069 0.000 1.018 325 T CB -0.118 68.793 68.868 0.071 0.000 1.002 325 T HN 0.267 nan 8.240 nan 0.000 0.532 326 I N 1.362 122.010 120.570 0.131 0.000 2.226 326 I HA -0.168 4.000 4.170 -0.003 0.000 0.245 326 I C 2.699 178.867 176.117 0.084 0.000 1.100 326 I CA 2.195 63.559 61.300 0.106 0.000 1.374 326 I CB -0.596 37.459 38.000 0.092 0.000 1.057 326 I HN 0.920 nan 8.210 nan 0.000 0.413 327 S N -0.264 115.516 115.700 0.132 0.000 2.370 327 S HA -0.286 4.182 4.470 -0.003 0.000 0.226 327 S C 2.170 176.858 174.600 0.146 0.000 1.033 327 S CA 1.457 59.693 58.200 0.061 0.000 1.011 327 S CB -1.195 62.128 63.200 0.206 0.000 0.852 327 S HN 0.508 nan 8.310 nan 0.000 0.457 328 Y N 1.593 121.914 120.300 0.035 0.000 2.181 328 Y HA -0.069 4.479 4.550 -0.003 0.000 0.288 328 Y C 2.677 178.618 175.900 0.068 0.000 1.146 328 Y CA 1.217 59.341 58.100 0.040 0.000 1.164 328 Y CB -1.268 37.230 38.460 0.062 0.000 0.982 328 Y HN 0.557 nan 8.280 nan 0.000 0.515 329 H N -0.506 118.643 119.070 0.132 0.000 2.319 329 H HA -0.184 4.371 4.556 -0.003 0.000 0.299 329 H C 2.085 177.404 175.328 -0.014 0.000 1.092 329 H CA 1.631 57.705 56.048 0.042 0.000 1.302 329 H CB -0.246 29.509 29.762 -0.012 0.000 1.373 329 H HN 0.244 nan 8.280 nan 0.000 0.497 330 L N -0.040 121.208 121.223 0.041 0.000 2.083 330 L HA -0.172 4.166 4.340 -0.003 0.000 0.209 330 L C 2.582 179.410 176.870 -0.069 0.000 1.083 330 L CA 0.653 55.429 54.840 -0.106 0.000 0.752 330 L CB -0.201 41.701 42.059 -0.262 0.000 0.899 330 L HN 0.229 nan 8.230 nan 0.000 0.433 331 V N 0.234 120.114 119.914 -0.057 0.000 2.392 331 V HA -0.228 3.890 4.120 -0.003 0.000 0.249 331 V C 2.470 178.529 176.094 -0.058 0.000 1.059 331 V CA 1.962 64.211 62.300 -0.085 0.000 1.051 331 V CB -1.173 30.552 31.823 -0.163 0.000 0.658 331 V HN 0.593 nan 8.190 nan 0.000 0.455 332 G N 0.248 109.042 108.800 -0.010 0.000 2.679 332 G HA2 -0.091 3.867 3.960 -0.003 0.000 0.212 332 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.212 332 G C 0.844 175.747 174.900 0.004 0.000 1.137 332 G CA 0.782 45.875 45.100 -0.012 0.000 0.787 332 G HN 0.613 nan 8.290 nan 0.000 0.534 333 T N -1.949 112.614 114.554 0.015 0.000 2.903 333 T HA 0.147 4.495 4.350 -0.003 0.000 0.314 333 T C 1.390 176.072 174.700 -0.031 0.000 1.078 333 T CA 0.068 62.175 62.100 0.012 0.000 1.114 333 T CB 1.764 70.620 68.868 -0.019 0.000 0.987 333 T HN 0.220 nan 8.240 nan 0.000 0.548 334 K N 1.127 121.514 120.400 -0.022 0.000 2.052 334 K HA -0.294 4.024 4.320 -0.003 0.000 0.215 334 K C 2.172 178.731 176.600 -0.068 0.000 1.053 334 K CA 2.108 58.367 56.287 -0.047 0.000 0.934 334 K CB -0.266 32.218 32.500 -0.026 0.000 0.717 334 K HN 0.627 nan 8.250 nan 0.000 0.450 335 K N 0.810 121.167 120.400 -0.071 0.000 2.026 335 K HA -0.092 4.226 4.320 -0.003 0.000 0.208 335 K C 1.956 178.493 176.600 -0.105 0.000 1.048 335 K CA 1.441 57.670 56.287 -0.098 0.000 0.929 335 K CB -0.178 32.252 32.500 -0.116 0.000 0.713 335 K HN 0.191 nan 8.250 nan 0.000 0.439 336 I N 1.185 121.693 120.570 -0.104 0.000 2.394 336 I HA -0.193 3.975 4.170 -0.003 0.000 0.251 336 I C 2.061 178.161 176.117 -0.028 0.000 1.136 336 I CA 1.241 62.496 61.300 -0.075 0.000 1.425 336 I CB -1.062 36.893 38.000 -0.075 0.000 1.079 336 I HN 0.335 nan 8.210 nan 0.000 0.425 337 Q N 0.536 120.292 119.800 -0.073 0.000 2.119 337 Q HA -0.163 4.175 4.340 -0.003 0.000 0.201 337 Q C 2.161 178.081 176.000 -0.133 0.000 0.972 337 Q CA 1.208 56.941 55.803 -0.116 0.000 0.847 337 Q CB -0.248 28.396 28.738 -0.156 0.000 0.903 337 Q HN 0.614 nan 8.270 nan 0.000 0.433 338 Q N 0.437 120.173 119.800 -0.107 0.000 2.050 338 Q HA -0.203 4.135 4.340 -0.003 0.000 0.202 338 Q C 2.014 177.984 176.000 -0.051 0.000 0.980 338 Q CA 1.295 57.038 55.803 -0.100 0.000 0.840 338 Q CB -0.083 28.604 28.738 -0.086 0.000 0.898 338 Q HN 0.245 nan 8.270 nan 0.000 0.424 339 E N 1.146 121.343 120.200 -0.005 0.000 2.049 339 E HA -0.186 4.163 4.350 -0.003 0.000 0.198 339 E C 1.882 178.585 176.600 0.172 0.000 1.007 339 E CA 1.199 57.653 56.400 0.090 0.000 0.809 339 E CB -0.367 29.399 29.700 0.109 0.000 0.749 339 E HN 0.270 nan 8.360 nan 0.000 0.450 340 L N -0.265 121.069 121.223 0.186 0.000 2.089 340 L HA -0.250 4.088 4.340 -0.003 0.000 0.213 340 L C 2.387 179.391 176.870 0.223 0.000 1.079 340 L CA 1.371 56.338 54.840 0.211 0.000 0.758 340 L CB -0.570 41.591 42.059 0.170 0.000 0.891 340 L HN 0.226 nan 8.230 nan 0.000 0.433 341 A N -0.696 122.158 122.820 0.057 0.000 2.119 341 A HA -0.043 4.275 4.320 -0.003 0.000 0.216 341 A C 1.090 178.671 177.584 -0.006 0.000 1.152 341 A CA 0.376 52.432 52.037 0.032 0.000 0.708 341 A CB -0.233 18.626 19.000 -0.235 0.000 0.805 341 A HN 0.252 nan 8.150 nan 0.000 0.460 342 K N 0.610 121.009 120.400 -0.002 0.000 2.319 342 K HA 0.238 4.556 4.320 -0.003 0.000 0.265 342 K C -2.600 174.026 176.600 0.043 0.000 1.000 342 K CA -1.672 54.605 56.287 -0.017 0.000 0.943 342 K CB -0.014 32.514 32.500 0.047 0.000 0.950 342 K HN 0.019 nan 8.250 nan 0.000 0.485 343 P HA -0.107 nan 4.420 nan 0.000 0.264 343 P C 0.623 177.976 177.300 0.089 0.000 1.183 343 P CA 1.073 64.237 63.100 0.107 0.000 0.763 343 P CB 0.554 32.365 31.700 0.184 0.000 0.807 344 G N 1.364 110.203 108.800 0.065 0.000 2.396 344 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.242 344 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.242 344 G C 1.100 176.017 174.900 0.028 0.000 1.069 344 G CA 0.393 45.516 45.100 0.037 0.000 0.633 344 G HN 0.389 nan 8.290 nan 0.000 0.517 345 V N 2.420 122.378 119.914 0.073 0.000 2.237 345 V HA -0.092 4.026 4.120 -0.003 0.000 0.245 345 V C 2.698 178.868 176.094 0.127 0.000 1.046 345 V CA 2.112 64.474 62.300 0.104 0.000 1.007 345 V CB -0.799 31.139 31.823 0.192 0.000 0.638 345 V HN 0.504 nan 8.190 nan 0.000 0.445 346 L N 0.694 122.016 121.223 0.167 0.000 2.010 346 L HA -0.297 4.041 4.340 -0.003 0.000 0.219 346 L C 2.528 179.442 176.870 0.074 0.000 1.077 346 L CA 2.591 57.529 54.840 0.163 0.000 0.773 346 L CB -0.994 41.116 42.059 0.085 0.000 0.892 346 L HN 0.432 nan 8.230 nan 0.000 0.436 347 E N -0.207 119.991 120.200 -0.004 0.000 2.331 347 E HA -0.199 4.149 4.350 -0.003 0.000 0.199 347 E C 2.087 178.613 176.600 -0.122 0.000 1.008 347 E CA 0.892 57.259 56.400 -0.056 0.000 0.843 347 E CB -0.209 29.460 29.700 -0.052 0.000 0.761 347 E HN 0.490 nan 8.360 nan 0.000 0.507 348 R N -0.956 119.409 120.500 -0.225 0.000 2.307 348 R HA 0.073 4.411 4.340 -0.003 0.000 0.199 348 R C 0.372 176.257 176.300 -0.691 0.000 1.000 348 R CA 0.518 56.315 56.100 -0.505 0.000 1.023 348 R CB 0.174 30.026 30.300 -0.746 0.000 0.908 348 R HN 0.178 nan 8.270 nan 0.000 0.473 349 F N -0.819 119.052 119.950 -0.132 0.000 2.775 349 F HA 0.263 4.788 4.527 -0.003 0.000 0.313 349 F C -0.459 175.287 175.800 -0.089 0.000 1.121 349 F CA -0.490 57.434 58.000 -0.126 0.000 1.206 349 F CB 1.369 40.270 39.000 -0.165 0.000 1.052 349 F HN -0.335 nan 8.300 nan 0.000 0.524 350 V N 0.032 119.963 119.914 0.028 0.000 2.711 350 V HA 0.174 4.292 4.120 -0.003 0.000 0.304 350 V C 0.366 176.443 176.094 -0.028 0.000 1.097 350 V CA -0.921 61.385 62.300 0.010 0.000 0.906 350 V CB 2.207 34.024 31.823 -0.010 0.000 1.015 350 V HN 0.167 nan 8.190 nan 0.000 0.427 351 E N 3.509 123.693 120.200 -0.026 0.000 2.127 351 E HA 0.021 4.369 4.350 -0.003 0.000 0.191 351 E C 0.894 177.450 176.600 -0.073 0.000 0.964 351 E CA 0.208 56.579 56.400 -0.049 0.000 0.832 351 E CB 0.301 29.977 29.700 -0.039 0.000 0.790 351 E HN 0.793 nan 8.360 nan 0.000 0.465 352 N N 0.739 119.378 118.700 -0.101 0.000 2.475 352 N HA -0.024 4.714 4.740 -0.003 0.000 0.267 352 N C 0.633 176.057 175.510 -0.143 0.000 1.169 352 N CA -0.018 52.914 53.050 -0.198 0.000 0.947 352 N CB 0.694 38.899 38.487 -0.471 0.000 1.061 352 N HN -0.007 nan 8.380 nan 0.000 0.466 353 K N 1.916 122.241 120.400 -0.125 0.000 2.228 353 K HA -0.112 4.206 4.320 -0.003 0.000 0.202 353 K C 0.717 177.276 176.600 -0.068 0.000 1.051 353 K CA 0.895 57.134 56.287 -0.081 0.000 0.960 353 K CB 0.138 32.598 32.500 -0.067 0.000 0.743 353 K HN 0.605 nan 8.250 nan 0.000 0.458 354 D N 0.252 120.599 120.400 -0.089 0.000 2.224 354 D HA -0.090 4.548 4.640 -0.003 0.000 0.205 354 D C 1.555 177.886 176.300 0.051 0.000 0.965 354 D CA 1.143 55.125 54.000 -0.030 0.000 0.852 354 D CB 0.238 41.023 40.800 -0.025 0.000 0.947 354 D HN 0.317 nan 8.370 nan 0.000 0.494 355 H N -0.577 118.431 119.070 -0.102 0.000 2.343 355 H HA 0.041 4.595 4.556 -0.003 0.000 0.303 355 H C 2.193 177.407 175.328 -0.189 0.000 1.068 355 H CA 0.627 56.589 56.048 -0.143 0.000 1.359 355 H CB 0.344 30.027 29.762 -0.131 0.000 1.402 355 H HN 0.140 nan 8.280 nan 0.000 0.515 356 I N 1.027 121.581 120.570 -0.027 0.000 2.151 356 I HA -0.328 3.840 4.170 -0.003 0.000 0.243 356 I C 2.854 178.889 176.117 -0.137 0.000 1.080 356 I CA 1.104 62.337 61.300 -0.113 0.000 1.339 356 I CB -0.450 37.500 38.000 -0.084 0.000 1.039 356 I HN 0.295 nan 8.210 nan 0.000 0.409 357 A N 0.828 123.596 122.820 -0.087 0.000 1.908 357 A HA -0.233 4.085 4.320 -0.003 0.000 0.218 357 A C 2.342 179.864 177.584 -0.104 0.000 1.181 357 A CA 1.758 53.748 52.037 -0.080 0.000 0.627 357 A CB -0.462 18.509 19.000 -0.049 0.000 0.818 357 A HN 0.368 nan 8.150 nan 0.000 0.445 358 K N -0.606 119.730 120.400 -0.107 0.000 2.062 358 K HA 0.030 4.348 4.320 -0.003 0.000 0.205 358 K C 1.942 178.430 176.600 -0.187 0.000 1.051 358 K CA 1.121 57.334 56.287 -0.124 0.000 0.941 358 K CB -0.351 32.080 32.500 -0.116 0.000 0.719 358 K HN 0.453 nan 8.250 nan 0.000 0.440 359 L N 0.806 121.845 121.223 -0.307 0.000 1.994 359 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 359 L C 2.558 179.061 176.870 -0.613 0.000 1.071 359 L CA 1.094 55.611 54.840 -0.538 0.000 0.745 359 L CB -0.365 41.269 42.059 -0.708 0.000 0.892 359 L HN 0.103 nan 8.230 nan 0.000 0.431 360 R N 0.128 120.345 120.500 -0.471 0.000 2.117 360 R HA -0.171 4.167 4.340 -0.003 0.000 0.243 360 R C 2.218 178.472 176.300 -0.077 0.000 1.143 360 R CA 1.515 57.451 56.100 -0.274 0.000 0.968 360 R CB -1.039 29.169 30.300 -0.153 0.000 0.863 360 R HN 0.418 nan 8.270 nan 0.000 0.444 361 A N 0.689 123.468 122.820 -0.068 0.000 1.933 361 A HA -0.182 4.136 4.320 -0.003 0.000 0.218 361 A C 2.511 180.131 177.584 0.060 0.000 1.175 361 A CA 1.680 53.711 52.037 -0.009 0.000 0.628 361 A CB -0.698 18.277 19.000 -0.041 0.000 0.814 361 A HN 0.630 nan 8.150 nan 0.000 0.444 362 C N -3.040 116.328 119.300 0.113 0.000 2.696 362 C HA 0.491 4.949 4.460 -0.003 0.000 0.264 362 C C 0.441 175.685 174.990 0.424 0.000 1.288 362 C CA -1.183 57.993 59.018 0.264 0.000 1.717 362 C CB -1.522 26.441 27.740 0.372 0.000 1.893 362 C HN 0.247 nan 8.230 nan 0.000 0.577 363 F N 2.643 122.646 119.950 0.089 0.000 2.420 363 F HA 0.583 5.108 4.527 -0.003 0.000 0.352 363 F C 0.997 176.799 175.800 0.003 0.000 1.108 363 F CA -1.291 56.739 58.000 0.050 0.000 1.162 363 F CB 0.481 39.491 39.000 0.017 0.000 1.118 363 F HN 0.300 nan 8.300 nan 0.000 0.510 364 A N 3.282 126.162 122.820 0.101 0.000 2.492 364 A HA 0.464 4.782 4.320 -0.003 0.000 0.254 364 A C 0.879 178.394 177.584 -0.116 0.000 1.091 364 A CA 0.068 52.107 52.037 0.004 0.000 0.768 364 A CB -0.391 18.587 19.000 -0.037 0.000 1.028 364 A HN 0.952 nan 8.150 nan 0.000 0.498 365 G N 0.615 109.316 108.800 -0.165 0.000 2.287 365 G HA2 0.389 4.347 3.960 -0.003 0.000 0.235 365 G HA3 0.389 4.347 3.960 -0.003 0.000 0.235 365 G C -0.423 173.878 174.900 -0.998 0.000 1.258 365 G CA 0.112 44.816 45.100 -0.659 0.000 0.884 365 G HN 1.172 nan 8.290 nan 0.000 0.518 366 L N 2.522 122.911 121.223 -1.390 0.000 2.482 366 L HA 0.693 5.031 4.340 -0.003 0.000 0.263 366 L C -1.403 174.995 176.870 -0.786 0.000 0.957 366 L CA -1.129 53.254 54.840 -0.762 0.000 0.836 366 L CB 1.681 43.530 42.059 -0.350 0.000 1.324 366 L HN 0.663 nan 8.230 nan 0.000 0.406 367 W N 2.537 123.885 121.300 0.081 0.000 3.127 367 W HA 0.267 4.925 4.660 -0.003 0.000 0.330 367 W C 0.545 177.094 176.519 0.051 0.000 1.187 367 W CA -0.495 56.891 57.345 0.069 0.000 1.198 367 W CB 1.940 31.444 29.460 0.074 0.000 1.408 367 W HN 0.626 nan 8.180 nan 0.000 0.529 368 S N 1.746 117.606 115.700 0.267 0.000 2.329 368 S HA -0.114 4.354 4.470 -0.003 0.000 0.215 368 S C 0.724 175.416 174.600 0.154 0.000 1.031 368 S CA 2.195 60.497 58.200 0.171 0.000 0.985 368 S CB -0.084 63.188 63.200 0.119 0.000 0.917 368 S HN 0.755 nan 8.310 nan 0.000 0.441 369 L N 0.810 122.116 121.223 0.138 0.000 2.722 369 L HA 0.421 4.759 4.340 -0.003 0.000 0.329 369 L C -0.978 175.913 176.870 0.034 0.000 1.257 369 L CA -0.511 54.368 54.840 0.065 0.000 0.742 369 L CB -0.829 41.264 42.059 0.057 0.000 1.054 369 L HN 0.348 nan 8.230 nan 0.000 0.528 370 E N -0.177 120.037 120.200 0.024 0.000 2.223 370 E HA 0.186 4.535 4.350 -0.003 0.000 0.282 370 E C -0.298 176.253 176.600 -0.081 0.000 1.046 370 E CA 0.326 56.717 56.400 -0.016 0.000 0.857 370 E CB 1.150 30.846 29.700 -0.007 0.000 1.055 370 E HN 0.530 nan 8.360 nan 0.000 0.409 371 D N 2.887 123.247 120.400 -0.066 0.000 2.221 371 D HA -0.265 4.373 4.640 -0.003 0.000 0.204 371 D C 1.735 177.960 176.300 -0.125 0.000 0.982 371 D CA 1.680 55.627 54.000 -0.087 0.000 0.857 371 D CB -0.036 40.729 40.800 -0.059 0.000 0.934 371 D HN 0.538 nan 8.370 nan 0.000 0.475 372 S N 0.541 116.169 115.700 -0.120 0.000 2.345 372 S HA -0.244 4.224 4.470 -0.003 0.000 0.220 372 S C 1.751 176.229 174.600 -0.203 0.000 1.031 372 S CA 1.657 59.779 58.200 -0.129 0.000 0.996 372 S CB -0.267 62.879 63.200 -0.090 0.000 0.882 372 S HN 0.364 nan 8.310 nan 0.000 0.445 373 D N 1.007 121.228 120.400 -0.299 0.000 2.566 373 D HA 0.101 4.739 4.640 -0.003 0.000 0.253 373 D C 1.461 177.383 176.300 -0.629 0.000 0.992 373 D CA 0.460 54.175 54.000 -0.475 0.000 0.940 373 D CB -0.766 39.618 40.800 -0.694 0.000 1.095 373 D HN 0.528 nan 8.370 nan 0.000 0.480 374 I N 0.563 120.790 120.570 -0.572 0.000 3.493 374 I HA 0.039 4.207 4.170 -0.003 0.000 0.311 374 I C 1.233 177.191 176.117 -0.265 0.000 1.210 374 I CA 0.258 61.333 61.300 -0.375 0.000 1.210 374 I CB 0.169 38.090 38.000 -0.131 0.000 0.993 374 I HN 0.158 nan 8.210 nan 0.000 0.539 375 V N -0.991 118.729 119.914 -0.323 0.000 3.800 375 V HA -0.118 4.000 4.120 -0.003 0.000 0.186 375 V C 1.713 177.650 176.094 -0.262 0.000 1.543 375 V CA 0.193 62.330 62.300 -0.272 0.000 0.965 375 V CB -0.291 31.436 31.823 -0.160 0.000 1.019 375 V HN 0.204 nan 8.190 nan 0.000 0.544 376 K N 0.632 120.908 120.400 -0.207 0.000 2.097 376 K HA -0.128 4.190 4.320 -0.003 0.000 0.206 376 K C 1.928 178.419 176.600 -0.181 0.000 1.049 376 K CA 1.893 58.086 56.287 -0.157 0.000 0.933 376 K CB -0.176 32.258 32.500 -0.110 0.000 0.717 376 K HN 0.453 nan 8.250 nan 0.000 0.442 377 K N 0.431 120.682 120.400 -0.248 0.000 2.097 377 K HA -0.084 4.234 4.320 -0.003 0.000 0.205 377 K C 2.197 178.583 176.600 -0.358 0.000 1.050 377 K CA 1.159 57.313 56.287 -0.221 0.000 0.938 377 K CB -0.059 32.330 32.500 -0.185 0.000 0.718 377 K HN 0.124 nan 8.250 nan 0.000 0.442 378 A N 1.254 123.635 122.820 -0.733 0.000 1.929 378 A HA -0.071 4.247 4.320 -0.003 0.000 0.216 378 A C 2.041 179.469 177.584 -0.259 0.000 1.176 378 A CA 0.940 52.480 52.037 -0.829 0.000 0.628 378 A CB -0.425 17.987 19.000 -0.980 0.000 0.816 378 A HN 0.146 nan 8.150 nan 0.000 0.444 379 I N -0.425 120.026 120.570 -0.199 0.000 2.286 379 I HA -0.128 4.040 4.170 -0.003 0.000 0.248 379 I C 1.099 177.192 176.117 -0.040 0.000 1.115 379 I CA 0.671 61.918 61.300 -0.088 0.000 1.392 379 I CB -0.122 37.829 38.000 -0.082 0.000 1.065 379 I HN 0.265 nan 8.210 nan 0.000 0.418 380 E N 1.750 121.924 120.200 -0.043 0.000 2.343 380 E HA 0.036 4.384 4.350 -0.003 0.000 0.269 380 E C -0.205 176.429 176.600 0.057 0.000 1.047 380 E CA -0.097 56.307 56.400 0.006 0.000 0.874 380 E CB 0.697 30.399 29.700 0.003 0.000 1.033 380 E HN 0.236 nan 8.360 nan 0.000 0.409 381 N N 2.220 120.974 118.700 0.090 0.000 2.740 381 N HA -0.157 4.581 4.740 -0.003 0.000 0.248 381 N C -2.039 173.636 175.510 0.274 0.000 1.062 381 N CA 0.485 53.637 53.050 0.170 0.000 0.704 381 N CB -1.214 37.396 38.487 0.204 0.000 0.968 381 N HN 0.423 nan 8.380 nan 0.000 0.547 382 P HA -0.115 nan 4.420 nan 0.000 0.222 382 P C 0.961 178.447 177.300 0.309 0.000 1.147 382 P CA 1.160 64.401 63.100 0.235 0.000 0.790 382 P CB 0.200 31.979 31.700 0.133 0.000 0.780 383 E N -0.104 120.257 120.200 0.268 0.000 2.331 383 E HA -0.090 4.258 4.350 -0.003 0.000 0.199 383 E C 1.623 178.451 176.600 0.380 0.000 1.008 383 E CA 0.801 57.377 56.400 0.292 0.000 0.843 383 E CB -0.749 29.078 29.700 0.211 0.000 0.761 383 E HN 0.346 nan 8.360 nan 0.000 0.507 384 L N -0.636 120.783 121.223 0.327 0.000 2.667 384 L HA 0.279 4.617 4.340 -0.003 0.000 0.232 384 L C -0.289 176.433 176.870 -0.247 0.000 1.138 384 L CA -0.264 54.646 54.840 0.116 0.000 0.921 384 L CB 0.169 42.206 42.059 -0.038 0.000 1.180 384 L HN -0.004 nan 8.230 nan 0.000 0.487 385 F N -1.071 118.977 119.950 0.163 0.000 2.650 385 F HA 0.682 5.207 4.527 -0.003 0.000 0.320 385 F C -0.298 175.530 175.800 0.046 0.000 1.091 385 F CA -1.061 57.007 58.000 0.114 0.000 0.962 385 F CB 2.021 41.078 39.000 0.095 0.000 1.363 385 F HN -0.511 nan 8.300 nan 0.000 0.482 386 V N 1.487 121.500 119.914 0.165 0.000 2.932 386 V HA 0.448 4.566 4.120 -0.003 0.000 0.307 386 V C -0.716 175.344 176.094 -0.057 0.000 1.147 386 V CA -0.978 61.247 62.300 -0.124 0.000 0.951 386 V CB 2.029 33.673 31.823 -0.299 0.000 1.031 386 V HN 0.678 nan 8.190 nan 0.000 0.426 387 M N 3.327 122.848 119.600 -0.130 0.000 2.363 387 M HA 0.609 5.087 4.480 -0.003 0.000 0.343 387 M C -0.550 175.702 176.300 -0.080 0.000 1.165 387 M CA -0.331 54.942 55.300 -0.045 0.000 1.046 387 M CB 1.808 34.394 32.600 -0.024 0.000 1.648 387 M HN 0.589 nan 8.290 nan 0.000 0.452 388 K N 3.087 123.485 120.400 -0.003 0.000 2.464 388 K HA 0.548 4.866 4.320 -0.003 0.000 0.253 388 K C -2.703 173.959 176.600 0.103 0.000 0.933 388 K CA -1.822 54.470 56.287 0.008 0.000 0.801 388 K CB 2.272 34.769 32.500 -0.005 0.000 1.271 388 K HN 0.301 nan 8.250 nan 0.000 0.430 389 P HA -0.026 nan 4.420 nan 0.000 0.269 389 P C -0.361 177.063 177.300 0.206 0.000 1.209 389 P CA 0.202 63.484 63.100 0.305 0.000 0.776 389 P CB 0.695 32.512 31.700 0.196 0.000 0.876 390 Q N 0.422 120.292 119.800 0.117 0.000 2.515 390 Q HA -0.025 4.314 4.340 -0.003 0.000 0.212 390 Q C 0.823 176.789 176.000 -0.056 0.000 0.970 390 Q CA 0.860 56.596 55.803 -0.112 0.000 0.941 390 Q CB 0.043 28.555 28.738 -0.378 0.000 0.998 390 Q HN 0.369 nan 8.270 nan 0.000 0.518 396 N N 0.440 119.142 118.700 0.004 0.000 2.415 396 N HA 0.092 4.830 4.740 -0.003 0.000 0.248 396 N C 0.017 175.530 175.510 0.005 0.000 1.271 396 N CA -0.052 53.011 53.050 0.022 0.000 0.913 396 N CB 0.433 38.942 38.487 0.036 0.000 1.129 396 N HN 0.447 nan 8.380 nan 0.000 0.444 397 N N 0.616 119.326 118.700 0.017 0.000 2.467 397 N HA 0.326 5.064 4.740 -0.003 0.000 0.262 397 N C -0.210 175.228 175.510 -0.120 0.000 1.234 397 N CA 0.043 53.036 53.050 -0.094 0.000 0.952 397 N CB 0.825 39.232 38.487 -0.133 0.000 1.158 397 N HN 0.354 nan 8.380 nan 0.000 0.463 398 I N 1.507 121.918 120.570 -0.265 0.000 2.436 398 I HA 0.368 4.536 4.170 -0.003 0.000 0.289 398 I C -0.856 175.093 176.117 -0.280 0.000 1.010 398 I CA -0.629 60.582 61.300 -0.149 0.000 1.098 398 I CB 0.848 38.807 38.000 -0.067 0.000 1.266 398 I HN 0.358 nan 8.210 nan 0.000 0.434 399 Y N 2.566 122.893 120.300 0.044 0.000 2.805 399 Y HA 0.727 5.275 4.550 -0.003 0.000 0.323 399 Y C 1.142 177.080 175.900 0.064 0.000 1.279 399 Y CA -0.095 58.041 58.100 0.061 0.000 1.103 399 Y CB 0.445 38.934 38.460 0.049 0.000 1.324 399 Y HN 0.743 nan 8.280 nan 0.000 0.498 400 G N 0.845 109.816 108.800 0.285 0.000 2.672 400 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.324 400 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.324 400 G C 0.588 175.562 174.900 0.123 0.000 1.286 400 G CA 1.143 46.348 45.100 0.175 0.000 1.004 400 G HN 0.659 nan 8.290 nan 0.000 0.548 401 D N 0.955 121.409 120.400 0.091 0.000 2.149 401 D HA 0.079 4.717 4.640 -0.003 0.000 0.201 401 D C 2.366 178.700 176.300 0.056 0.000 0.972 401 D CA 1.563 55.601 54.000 0.063 0.000 0.835 401 D CB -0.412 40.417 40.800 0.049 0.000 0.966 401 D HN 0.624 nan 8.370 nan 0.000 0.476 402 E N 1.391 121.631 120.200 0.067 0.000 2.048 402 E HA -0.173 4.175 4.350 -0.003 0.000 0.202 402 E C 2.078 178.700 176.600 0.036 0.000 1.021 402 E CA 0.324 56.754 56.400 0.050 0.000 0.825 402 E CB -0.577 29.161 29.700 0.062 0.000 0.756 402 E HN 0.192 nan 8.360 nan 0.000 0.454 403 L N 0.897 122.154 121.223 0.056 0.000 2.588 403 L HA -0.263 4.075 4.340 -0.003 0.000 0.229 403 L C 1.272 178.147 176.870 0.008 0.000 1.158 403 L CA 0.830 55.689 54.840 0.031 0.000 0.803 403 L CB -0.038 42.052 42.059 0.052 0.000 0.926 403 L HN 0.074 nan 8.230 nan 0.000 0.450 404 R N 0.648 121.156 120.500 0.013 0.000 2.472 404 R HA -0.208 4.130 4.340 -0.003 0.000 0.221 404 R C 1.415 177.711 176.300 -0.007 0.000 1.155 404 R CA 0.899 56.999 56.100 0.001 0.000 1.088 404 R CB -0.659 29.646 30.300 0.009 0.000 0.814 404 R HN 0.634 nan 8.270 nan 0.000 0.489 405 E N -1.063 119.132 120.200 -0.009 0.000 2.204 405 E HA -0.114 4.234 4.350 -0.003 0.000 0.194 405 E C 1.769 178.355 176.600 -0.023 0.000 0.989 405 E CA 1.802 58.192 56.400 -0.017 0.000 0.824 405 E CB -0.033 29.654 29.700 -0.021 0.000 0.756 405 E HN 0.452 nan 8.360 nan 0.000 0.477 406 T N -0.948 113.589 114.554 -0.030 0.000 2.985 406 T HA 0.021 4.369 4.350 -0.003 0.000 0.266 406 T C 1.916 176.592 174.700 -0.040 0.000 1.076 406 T CA 0.267 62.342 62.100 -0.042 0.000 1.135 406 T CB -0.203 68.623 68.868 -0.069 0.000 0.890 406 T HN 0.028 nan 8.240 nan 0.000 0.480 407 L N -0.016 121.187 121.223 -0.033 0.000 2.042 407 L HA -0.024 4.314 4.340 -0.003 0.000 0.210 407 L C 2.562 179.419 176.870 -0.022 0.000 1.076 407 L CA 0.883 55.706 54.840 -0.027 0.000 0.749 407 L CB -0.640 41.407 42.059 -0.020 0.000 0.893 407 L HN 0.202 nan 8.230 nan 0.000 0.432 408 L N -0.004 121.208 121.223 -0.019 0.000 2.051 408 L HA -0.291 4.047 4.340 -0.003 0.000 0.214 408 L C 2.373 179.233 176.870 -0.017 0.000 1.076 408 L CA 1.762 56.592 54.840 -0.016 0.000 0.758 408 L CB -0.484 41.565 42.059 -0.016 0.000 0.890 408 L HN 0.123 nan 8.230 nan 0.000 0.433 409 K N -0.482 119.906 120.400 -0.020 0.000 2.574 409 K HA -0.048 4.270 4.320 -0.003 0.000 0.193 409 K C 0.206 176.796 176.600 -0.017 0.000 1.035 409 K CA 0.049 56.326 56.287 -0.017 0.000 0.982 409 K CB 0.135 32.624 32.500 -0.017 0.000 0.795 409 K HN 0.160 nan 8.250 nan 0.000 0.491 410 L N 0.234 121.446 121.223 -0.018 0.000 4.040 410 L HA -0.289 4.050 4.340 -0.003 0.000 0.410 410 L C -0.469 176.389 176.870 -0.021 0.000 1.187 410 L CA 1.328 56.158 54.840 -0.017 0.000 0.956 410 L CB -1.773 40.279 42.059 -0.012 0.000 2.022 410 L HN 0.405 nan 8.230 nan 0.000 0.897 420 A N 0.112 122.766 122.820 -0.276 0.000 1.164 420 A HA 0.550 4.868 4.320 -0.003 0.000 0.207 420 A C -1.796 175.741 177.584 -0.078 0.000 0.935 420 A CA -0.313 51.658 52.037 -0.110 0.000 0.636 420 A CB -0.557 18.402 19.000 -0.067 0.000 0.522 420 A HN 2.341 nan 8.150 nan 0.000 0.322 421 Y N 0.763 121.058 120.300 -0.007 0.000 2.315 421 Y HA 0.785 5.333 4.550 -0.003 0.000 0.324 421 Y C -0.315 175.594 175.900 0.014 0.000 1.062 421 Y CA -2.117 55.986 58.100 0.004 0.000 1.159 421 Y CB -0.104 38.360 38.460 0.006 0.000 1.145 421 Y HN 1.783 nan 8.280 nan 0.000 0.442 422 I N 0.300 120.996 120.570 0.211 0.000 1.627 422 I HA 0.211 4.379 4.170 -0.003 0.000 0.314 422 I C -2.429 173.778 176.117 0.150 0.000 3.112 422 I CA -0.710 60.678 61.300 0.146 0.000 1.040 422 I CB 0.173 38.220 38.000 0.079 0.000 2.491 422 I HN 0.531 nan 8.210 nan 0.000 0.687 423 L N 6.918 128.268 121.223 0.212 0.000 2.309 423 L HA 0.877 5.215 4.340 -0.003 0.000 0.282 423 L C -0.204 176.901 176.870 0.392 0.000 1.036 423 L CA -0.233 54.778 54.840 0.285 0.000 0.806 423 L CB 1.620 43.860 42.059 0.301 0.000 1.220 423 L HN 0.775 nan 8.230 nan 0.000 0.429 424 M N 2.159 121.969 119.600 0.350 0.000 2.631 424 M HA 0.468 4.946 4.480 -0.003 0.000 0.288 424 M C -0.734 175.788 176.300 0.370 0.000 1.260 424 M CA -0.867 54.611 55.300 0.296 0.000 0.842 424 M CB 1.640 34.268 32.600 0.045 0.000 1.743 424 M HN 0.575 nan 8.290 nan 0.000 0.461 425 Q N 2.051 121.995 119.800 0.241 0.000 2.274 425 Q HA 0.137 4.475 4.340 -0.003 0.000 0.280 425 Q C -0.585 175.384 176.000 -0.051 0.000 1.047 425 Q CA 0.232 56.051 55.803 0.026 0.000 0.907 425 Q CB 0.869 29.631 28.738 0.040 0.000 1.171 425 Q HN 0.612 nan 8.270 nan 0.000 0.381 426 R N 4.212 124.632 120.500 -0.133 0.000 2.438 426 R HA 0.258 4.596 4.340 -0.003 0.000 0.287 426 R C -0.590 175.544 176.300 -0.276 0.000 1.077 426 R CA -0.139 55.835 56.100 -0.210 0.000 1.034 426 R CB 0.494 30.625 30.300 -0.281 0.000 0.993 426 R HN 0.623 nan 8.270 nan 0.000 0.459 427 I N 4.804 125.195 120.570 -0.298 0.000 2.392 427 I HA 0.233 4.401 4.170 -0.003 0.000 0.295 427 I C -0.735 175.141 176.117 -0.401 0.000 0.985 427 I CA -0.544 60.638 61.300 -0.197 0.000 1.221 427 I CB 1.208 39.167 38.000 -0.069 0.000 1.366 427 I HN 0.509 nan 8.210 nan 0.000 0.467 428 F N 6.703 126.666 119.950 0.022 0.000 2.366 428 F HA 0.396 4.921 4.527 -0.003 0.000 0.366 428 F C -2.210 173.594 175.800 0.007 0.000 1.096 428 F CA -2.375 55.633 58.000 0.013 0.000 1.060 428 F CB 0.902 39.903 39.000 0.001 0.000 1.282 428 F HN 0.191 nan 8.300 nan 0.000 0.450 429 P HA 0.150 nan 4.420 nan 0.000 0.271 429 P C -0.635 176.707 177.300 0.069 0.000 1.218 429 P CA -0.408 62.742 63.100 0.083 0.000 0.780 429 P CB 0.893 32.630 31.700 0.062 0.000 0.901 430 A N 2.208 125.049 122.820 0.035 0.000 2.807 430 A HA 0.386 4.704 4.320 -0.003 0.000 0.307 430 A C 0.879 178.465 177.584 0.004 0.000 1.532 430 A CA -0.127 51.908 52.037 -0.003 0.000 1.215 430 A CB -1.231 17.733 19.000 -0.059 0.000 1.127 430 A HN 0.595 nan 8.150 nan 0.000 0.543 431 T N -0.293 114.272 114.554 0.017 0.000 2.766 431 T HA 0.580 4.928 4.350 -0.003 0.000 0.295 431 T C 0.302 175.010 174.700 0.013 0.000 1.024 431 T CA 0.116 62.236 62.100 0.034 0.000 1.018 431 T CB 1.096 69.995 68.868 0.052 0.000 1.002 431 T HN 0.824 nan 8.240 nan 0.000 0.532 432 S N 0.986 116.710 115.700 0.039 0.000 2.565 432 S HA 0.592 5.060 4.470 -0.003 0.000 0.269 432 S C -3.126 171.483 174.600 0.014 0.000 1.153 432 S CA -1.296 56.904 58.200 0.000 0.000 0.835 432 S CB 1.896 65.063 63.200 -0.056 0.000 1.122 432 S HN 0.786 nan 8.310 nan 0.000 0.462 433 P HA 0.491 nan 4.420 nan 0.000 0.282 433 P C -1.429 175.850 177.300 -0.035 0.000 1.262 433 P CA -0.207 62.685 63.100 -0.346 0.000 0.773 433 P CB 0.935 32.229 31.700 -0.676 0.000 0.879 434 A N 4.690 127.601 122.820 0.152 0.000 2.413 434 A HA 0.720 5.038 4.320 -0.003 0.000 0.307 434 A C -0.617 177.127 177.584 0.267 0.000 1.087 434 A CA -0.771 51.418 52.037 0.253 0.000 0.750 434 A CB 1.103 20.203 19.000 0.166 0.000 1.296 434 A HN 0.373 nan 8.150 nan 0.000 0.423 435 I N 2.101 122.770 120.570 0.165 0.000 2.321 435 I HA 0.320 4.488 4.170 -0.003 0.000 0.291 435 I C -0.497 175.680 176.117 0.101 0.000 0.998 435 I CA -0.134 61.228 61.300 0.103 0.000 1.227 435 I CB 0.584 38.561 38.000 -0.038 0.000 1.368 435 I HN 0.458 nan 8.210 nan 0.000 0.466 436 L N 6.661 127.968 121.223 0.141 0.000 2.307 436 L HA 0.620 4.958 4.340 -0.003 0.000 0.284 436 L C -0.403 176.568 176.870 0.168 0.000 1.023 436 L CA -0.926 53.991 54.840 0.128 0.000 0.810 436 L CB 1.965 44.086 42.059 0.104 0.000 1.231 436 L HN 0.195 nan 8.230 nan 0.000 0.423 437 V N 3.644 123.656 119.914 0.164 0.000 2.409 437 V HA 0.554 4.672 4.120 -0.003 0.000 0.291 437 V C -0.226 176.031 176.094 0.271 0.000 1.020 437 V CA -0.609 61.819 62.300 0.214 0.000 0.848 437 V CB 1.809 33.719 31.823 0.144 0.000 0.990 437 V HN 0.739 nan 8.190 nan 0.000 0.430 438 R N 3.058 123.706 120.500 0.247 0.000 2.564 438 R HA 0.377 4.715 4.340 -0.003 0.000 0.284 438 R C -0.516 175.880 176.300 0.160 0.000 1.031 438 R CA -0.523 55.675 56.100 0.162 0.000 0.904 438 R CB 1.217 31.560 30.300 0.072 0.000 1.199 438 R HN 0.801 nan 8.270 nan 0.000 0.443 439 D N 3.053 123.491 120.400 0.063 0.000 2.692 439 D HA -0.193 4.445 4.640 -0.003 0.000 0.233 439 D C 0.740 177.189 176.300 0.248 0.000 1.172 439 D CA 2.282 56.340 54.000 0.097 0.000 0.636 439 D CB -0.887 39.928 40.800 0.026 0.000 1.028 439 D HN 1.017 nan 8.370 nan 0.000 0.419 440 G N -0.735 108.382 108.800 0.529 0.000 2.184 440 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.264 440 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.264 440 G C 0.261 175.255 174.900 0.157 0.000 0.975 440 G CA 0.363 45.600 45.100 0.229 0.000 0.642 440 G HN 0.612 nan 8.290 nan 0.000 0.536 441 N N -0.005 118.787 118.700 0.153 0.000 2.362 441 N HA 0.656 5.394 4.740 -0.003 0.000 0.299 441 N C -0.153 175.443 175.510 0.144 0.000 1.170 441 N CA -0.107 52.989 53.050 0.077 0.000 0.825 441 N CB 1.336 39.801 38.487 -0.036 0.000 1.299 441 N HN 0.513 nan 8.380 nan 0.000 0.502 442 W N 0.360 121.661 121.300 0.002 0.000 2.781 442 W HA 0.668 5.326 4.660 -0.004 0.000 0.345 442 W C -1.288 175.215 176.519 -0.026 0.000 1.085 442 W CA -0.558 56.780 57.345 -0.012 0.000 1.198 442 W CB 1.034 30.474 29.460 -0.034 0.000 1.423 442 W HN 0.331 nan 8.180 nan 0.000 0.532 443 D N 0.442 120.956 120.400 0.189 0.000 2.596 443 D HA 0.330 4.969 4.640 -0.003 0.000 0.262 443 D C -0.775 175.620 176.300 0.159 0.000 1.210 443 D CA -0.196 53.840 54.000 0.061 0.000 0.873 443 D CB 2.518 43.269 40.800 -0.083 0.000 1.408 443 D HN 0.411 nan 8.370 nan 0.000 0.441 444 T N -1.206 113.356 114.554 0.012 0.000 2.913 444 T HA 0.780 5.128 4.350 -0.003 0.000 0.287 444 T C 0.410 175.041 174.700 -0.116 0.000 1.008 444 T CA -0.298 61.681 62.100 -0.202 0.000 1.067 444 T CB 1.320 69.736 68.868 -0.754 0.000 0.996 444 T HN 0.433 nan 8.240 nan 0.000 0.513 445 G N 0.834 109.630 108.800 -0.006 0.000 2.660 445 G HA2 0.514 4.472 3.960 -0.003 0.000 0.290 445 G HA3 0.514 4.472 3.960 -0.003 0.000 0.290 445 G C -1.756 173.105 174.900 -0.065 0.000 1.432 445 G CA -0.853 44.259 45.100 0.021 0.000 0.807 445 G HN 0.850 nan 8.290 nan 0.000 0.485 446 H N -0.140 119.038 119.070 0.181 0.000 2.511 446 H HA 0.594 5.148 4.556 -0.003 0.000 0.328 446 H C -0.099 175.274 175.328 0.074 0.000 1.044 446 H CA -0.339 55.768 56.048 0.097 0.000 1.212 446 H CB 1.745 31.545 29.762 0.064 0.000 1.428 446 H HN 0.602 nan 8.280 nan 0.000 0.483 447 V N 1.690 121.690 119.914 0.143 0.000 3.102 447 V HA 0.663 4.781 4.120 -0.003 0.000 0.312 447 V C 0.030 176.177 176.094 0.089 0.000 1.135 447 V CA -1.174 61.190 62.300 0.107 0.000 1.022 447 V CB 2.296 34.176 31.823 0.095 0.000 1.056 447 V HN 0.681 nan 8.190 nan 0.000 0.436 448 I N 0.097 120.717 120.570 0.082 0.000 2.648 448 I HA 0.909 5.077 4.170 -0.003 0.000 0.304 448 I C -0.150 176.021 176.117 0.091 0.000 1.009 448 I CA -0.340 61.007 61.300 0.079 0.000 1.114 448 I CB 2.231 40.273 38.000 0.070 0.000 1.293 448 I HN 0.611 nan 8.210 nan 0.000 0.449 449 S N 2.851 118.621 115.700 0.116 0.000 2.536 449 S HA 0.502 4.970 4.470 -0.003 0.000 0.298 449 S C -0.922 173.779 174.600 0.168 0.000 1.083 449 S CA -0.754 57.531 58.200 0.142 0.000 0.995 449 S CB 1.625 64.931 63.200 0.177 0.000 1.058 449 S HN 0.680 nan 8.310 nan 0.000 0.488 450 E N 1.189 121.472 120.200 0.140 0.000 2.182 450 E HA 0.537 4.885 4.350 -0.003 0.000 0.258 450 E C -1.036 175.641 176.600 0.127 0.000 0.879 450 E CA -0.632 55.846 56.400 0.131 0.000 0.754 450 E CB 1.725 31.462 29.700 0.062 0.000 1.162 450 E HN 0.636 nan 8.360 nan 0.000 0.419 451 A N 2.698 125.627 122.820 0.181 0.000 2.276 451 A HA 0.626 4.944 4.320 -0.003 0.000 0.300 451 A C 0.323 177.947 177.584 0.067 0.000 1.235 451 A CA -0.371 51.745 52.037 0.132 0.000 0.867 451 A CB 0.750 19.794 19.000 0.074 0.000 1.137 451 A HN 0.610 nan 8.150 nan 0.000 0.527 452 G N 2.531 111.332 108.800 0.002 0.000 2.437 452 G HA2 0.524 4.483 3.960 -0.003 0.000 0.315 452 G HA3 0.524 4.483 3.960 -0.003 0.000 0.315 452 G C -0.439 174.320 174.900 -0.234 0.000 1.210 452 G CA -0.367 44.626 45.100 -0.178 0.000 0.943 452 G HN 0.533 nan 8.290 nan 0.000 0.471 453 I N 3.099 123.543 120.570 -0.209 0.000 2.304 453 I HA 0.327 4.495 4.170 -0.003 0.000 0.291 453 I C -0.312 175.715 176.117 -0.150 0.000 1.018 453 I CA -1.198 60.026 61.300 -0.126 0.000 1.260 453 I CB 0.449 38.418 38.000 -0.052 0.000 1.390 453 I HN 0.227 nan 8.210 nan 0.000 0.475 454 F N 3.848 123.838 119.950 0.066 0.000 2.389 454 F HA 0.574 5.100 4.527 -0.003 0.000 0.337 454 F C 1.200 177.039 175.800 0.064 0.000 1.112 454 F CA 0.034 58.067 58.000 0.055 0.000 1.192 454 F CB 1.222 40.261 39.000 0.064 0.000 1.185 454 F HN 0.496 nan 8.300 nan 0.000 0.552 455 G N 0.257 109.215 108.800 0.264 0.000 2.524 455 G HA2 0.618 4.576 3.960 -0.003 0.000 0.310 455 G HA3 0.618 4.576 3.960 -0.003 0.000 0.310 455 G C -1.314 173.715 174.900 0.216 0.000 1.279 455 G CA -0.815 44.408 45.100 0.205 0.000 0.974 455 G HN 0.675 nan 8.290 nan 0.000 0.484 456 T N -1.581 113.093 114.554 0.199 0.000 2.876 456 T HA 0.708 5.056 4.350 -0.003 0.000 0.289 456 T C -1.334 173.527 174.700 0.267 0.000 1.014 456 T CA -0.846 61.369 62.100 0.192 0.000 0.986 456 T CB 2.018 70.951 68.868 0.109 0.000 1.021 456 T HN 0.739 nan 8.240 nan 0.000 0.458 457 Y N 2.031 122.391 120.300 0.100 0.000 2.482 457 Y HA 0.682 5.230 4.550 -0.003 0.000 0.334 457 Y C -2.225 173.730 175.900 0.091 0.000 1.091 457 Y CA -1.331 56.835 58.100 0.109 0.000 1.027 457 Y CB 1.808 40.363 38.460 0.158 0.000 1.306 457 Y HN 0.989 nan 8.280 nan 0.000 0.446 458 L N 6.437 127.467 121.223 -0.323 0.000 2.505 458 L HA 0.739 5.077 4.340 -0.003 0.000 0.259 458 L C -1.903 174.720 176.870 -0.411 0.000 0.952 458 L CA -0.437 54.253 54.840 -0.250 0.000 0.840 458 L CB 2.097 44.102 42.059 -0.091 0.000 1.358 458 L HN 0.797 nan 8.230 nan 0.000 0.409 459 R N 2.113 122.463 120.500 -0.250 0.000 2.740 459 R HA 0.622 4.960 4.340 -0.003 0.000 0.273 459 R C -1.329 174.942 176.300 -0.048 0.000 0.998 459 R CA -0.917 55.082 56.100 -0.168 0.000 0.900 459 R CB 1.594 31.792 30.300 -0.170 0.000 1.223 459 R HN 0.621 nan 8.270 nan 0.000 0.466 460 N N 0.389 119.070 118.700 -0.032 0.000 2.823 460 N HA 0.211 4.949 4.740 -0.003 0.000 0.324 460 N C 0.288 175.802 175.510 0.006 0.000 1.336 460 N CA -0.571 52.474 53.050 -0.008 0.000 0.861 460 N CB 1.106 39.585 38.487 -0.013 0.000 1.157 460 N HN 0.654 nan 8.380 nan 0.000 0.585 461 K N -0.169 120.237 120.400 0.010 0.000 2.283 461 K HA -0.015 4.303 4.320 -0.003 0.000 0.202 461 K C -0.271 176.348 176.600 0.032 0.000 1.048 461 K CA 1.177 57.479 56.287 0.025 0.000 0.948 461 K CB 0.362 32.874 32.500 0.020 0.000 0.742 461 K HN 0.339 nan 8.250 nan 0.000 0.458 462 D N -0.055 120.359 120.400 0.023 0.000 2.480 462 D HA 0.057 4.695 4.640 -0.003 0.000 0.276 462 D C -0.733 175.578 176.300 0.019 0.000 1.294 462 D CA 0.001 54.020 54.000 0.031 0.000 0.829 462 D CB 0.718 41.536 40.800 0.030 0.000 1.242 462 D HN 0.018 nan 8.370 nan 0.000 0.513 463 K N 1.639 122.042 120.400 0.005 0.000 2.258 463 K HA 0.273 4.591 4.320 -0.003 0.000 0.284 463 K C -0.442 176.137 176.600 -0.035 0.000 1.051 463 K CA -0.360 55.922 56.287 -0.008 0.000 0.923 463 K CB 0.805 33.299 32.500 -0.010 0.000 1.046 463 K HN -0.194 nan 8.250 nan 0.000 0.474 464 I N 7.247 127.792 120.570 -0.043 0.000 2.306 464 I HA 0.104 4.272 4.170 -0.003 0.000 0.288 464 I C 1.029 177.093 176.117 -0.089 0.000 1.036 464 I CA -0.249 60.987 61.300 -0.107 0.000 1.221 464 I CB 0.608 38.567 38.000 -0.068 0.000 1.385 464 I HN 0.730 nan 8.210 nan 0.000 0.472 465 I N 5.972 126.475 120.570 -0.112 0.000 2.333 465 I HA 0.016 4.185 4.170 -0.003 0.000 0.246 465 I C 0.749 176.833 176.117 -0.054 0.000 1.106 465 I CA 1.365 62.627 61.300 -0.064 0.000 1.411 465 I CB 0.248 38.218 38.000 -0.052 0.000 1.082 465 I HN 0.360 nan 8.210 nan 0.000 0.420 466 I N 0.356 120.868 120.570 -0.096 0.000 2.582 466 I HA 0.293 4.461 4.170 -0.003 0.000 0.292 466 I C -0.813 175.285 176.117 -0.032 0.000 1.066 466 I CA -0.534 60.744 61.300 -0.036 0.000 1.053 466 I CB 1.974 39.971 38.000 -0.006 0.000 1.241 466 I HN -0.013 nan 8.210 nan 0.000 0.421 467 N N 5.063 123.806 118.700 0.071 0.000 2.751 467 N HA 0.311 5.049 4.740 -0.003 0.000 0.238 467 N C -1.859 173.750 175.510 0.165 0.000 1.351 467 N CA -0.436 52.733 53.050 0.198 0.000 0.751 467 N CB 0.793 39.421 38.487 0.235 0.000 1.342 467 N HN 0.674 nan 8.380 nan 0.000 0.540 468 N N 0.306 119.104 118.700 0.163 0.000 2.269 468 N HA 0.139 4.877 4.740 -0.003 0.000 0.304 468 N C -1.083 174.507 175.510 0.134 0.000 1.072 468 N CA -0.710 52.415 53.050 0.125 0.000 0.802 468 N CB 2.028 40.578 38.487 0.106 0.000 1.348 468 N HN 0.310 nan 8.380 nan 0.000 0.484 469 E N 1.093 121.360 120.200 0.111 0.000 2.417 469 E HA 0.016 4.364 4.350 -0.003 0.000 0.261 469 E C -0.971 175.711 176.600 0.136 0.000 1.000 469 E CA 0.622 57.090 56.400 0.114 0.000 0.919 469 E CB 0.458 30.205 29.700 0.078 0.000 0.955 469 E HN 0.468 nan 8.360 nan 0.000 0.455 470 S N 3.472 119.278 115.700 0.177 0.000 2.300 470 S HA 0.460 4.928 4.470 -0.003 0.000 0.172 470 S C 0.120 174.859 174.600 0.231 0.000 1.484 470 S CA -0.131 58.170 58.200 0.169 0.000 1.265 470 S CB 0.647 63.926 63.200 0.131 0.000 1.313 470 S HN 0.949 nan 8.310 nan 0.000 0.387 471 G N 1.747 110.709 108.800 0.269 0.000 2.693 471 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.226 471 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.226 471 G C -0.897 174.323 174.900 0.534 0.000 1.354 471 G CA 0.083 45.390 45.100 0.345 0.000 0.873 471 G HN 1.163 nan 8.290 nan 0.000 0.562 472 Y N -3.107 117.446 120.300 0.422 0.000 2.689 472 Y HA 0.817 5.365 4.550 -0.003 0.000 0.333 472 Y C -0.446 175.668 175.900 0.358 0.000 1.208 472 Y CA -0.844 57.456 58.100 0.333 0.000 1.055 472 Y CB 0.929 39.579 38.460 0.317 0.000 1.304 472 Y HN 1.552 nan 8.280 nan 0.000 0.455 473 M N 0.634 120.439 119.600 0.343 0.000 2.664 473 M HA 0.895 5.373 4.480 -0.003 0.000 0.279 473 M C -2.213 174.233 176.300 0.243 0.000 1.275 473 M CA -1.188 54.253 55.300 0.234 0.000 0.829 473 M CB 1.958 34.704 32.600 0.243 0.000 1.727 473 M HN 0.430 nan 8.290 nan 0.000 0.459 474 V N 0.801 120.798 119.914 0.139 0.000 2.760 474 V HA 0.812 4.930 4.120 -0.003 0.000 0.309 474 V C -1.130 174.971 176.094 0.012 0.000 1.077 474 V CA -0.525 61.840 62.300 0.108 0.000 0.910 474 V CB 1.959 33.866 31.823 0.140 0.000 1.008 474 V HN 0.885 nan 8.190 nan 0.000 0.424 475 R N 2.057 122.567 120.500 0.016 0.000 2.387 475 R HA 0.730 5.068 4.340 -0.003 0.000 0.314 475 R C -0.713 175.606 176.300 0.031 0.000 0.958 475 R CA 0.044 56.135 56.100 -0.015 0.000 0.846 475 R CB 1.608 31.903 30.300 -0.008 0.000 1.147 475 R HN 0.799 nan 8.270 nan 0.000 0.447 476 T N 5.308 119.880 114.554 0.030 0.000 2.807 476 T HA 0.514 4.862 4.350 -0.003 0.000 0.279 476 T C -1.118 173.613 174.700 0.052 0.000 0.993 476 T CA -0.795 61.340 62.100 0.059 0.000 0.970 476 T CB 0.952 69.865 68.868 0.075 0.000 0.950 476 T HN 0.627 nan 8.240 nan 0.000 0.441 477 K N 2.204 122.640 120.400 0.060 0.000 2.482 477 K HA 0.510 4.828 4.320 -0.003 0.000 0.257 477 K C -0.717 175.924 176.600 0.067 0.000 0.969 477 K CA -1.027 55.294 56.287 0.057 0.000 0.842 477 K CB 1.371 33.899 32.500 0.048 0.000 1.359 477 K HN 0.296 nan 8.250 nan 0.000 0.441 478 I N 3.457 124.066 120.570 0.066 0.000 2.826 478 I HA -0.190 3.978 4.170 -0.003 0.000 0.295 478 I C 2.017 178.181 176.117 0.077 0.000 1.213 478 I CA 0.922 62.268 61.300 0.078 0.000 1.436 478 I CB 0.149 38.191 38.000 0.069 0.000 1.348 478 I HN 1.061 nan 8.210 nan 0.000 0.570 479 S N 4.620 120.378 115.700 0.098 0.000 2.490 479 S HA -0.309 4.159 4.470 -0.003 0.000 0.291 479 S C 1.410 176.046 174.600 0.059 0.000 1.182 479 S CA 1.621 59.873 58.200 0.087 0.000 1.215 479 S CB -0.920 62.349 63.200 0.115 0.000 1.176 479 S HN 0.875 nan 8.310 nan 0.000 0.440 492 V N -1.040 118.878 119.914 0.008 0.000 3.102 492 V HA 0.902 5.020 4.120 -0.003 0.000 0.312 492 V C 0.359 176.422 176.094 -0.052 0.000 1.135 492 V CA -0.377 61.918 62.300 -0.008 0.000 1.022 492 V CB 1.226 33.069 31.823 0.033 0.000 1.056 492 V HN 1.693 nan 8.190 nan 0.000 0.436 493 V N -0.429 119.431 119.914 -0.090 0.000 2.743 493 V HA 0.884 5.002 4.120 -0.003 0.000 0.301 493 V C -0.404 175.654 176.094 -0.059 0.000 1.057 493 V CA 0.127 62.339 62.300 -0.147 0.000 1.006 493 V CB 1.254 32.920 31.823 -0.261 0.000 1.024 493 V HN 1.193 nan 8.190 nan 0.000 0.473 494 D N 0.025 120.400 120.400 -0.041 0.000 2.768 494 D HA 0.684 5.322 4.640 -0.003 0.000 0.327 494 D C -0.309 176.035 176.300 0.074 0.000 1.302 494 D CA 0.551 54.588 54.000 0.062 0.000 0.897 494 D CB 2.224 43.092 40.800 0.114 0.000 1.420 494 D HN 1.042 nan 8.370 nan 0.000 0.494 495 T N -2.793 111.887 114.554 0.210 0.000 2.565 495 T HA 0.761 5.109 4.350 -0.003 0.000 0.266 495 T C -0.298 174.467 174.700 0.108 0.000 0.905 495 T CA -0.140 62.100 62.100 0.233 0.000 1.122 495 T CB 0.433 69.476 68.868 0.291 0.000 1.437 495 T HN 0.622 nan 8.240 nan 0.000 0.506 496 V N -1.742 118.125 119.914 -0.078 0.000 3.102 496 V HA 0.796 4.914 4.120 -0.003 0.000 0.312 496 V C -1.662 174.381 176.094 -0.086 0.000 1.135 496 V CA -1.366 60.843 62.300 -0.152 0.000 1.022 496 V CB 1.623 33.151 31.823 -0.491 0.000 1.056 496 V HN 1.009 nan 8.190 nan 0.000 0.436 497 Y N 2.025 122.252 120.300 -0.121 0.000 2.334 497 Y HA 0.664 5.212 4.550 -0.003 0.000 0.336 497 Y C -0.191 175.673 175.900 -0.060 0.000 0.960 497 Y CA -0.852 57.226 58.100 -0.035 0.000 1.164 497 Y CB 1.383 39.951 38.460 0.180 0.000 1.155 497 Y HN 0.773 nan 8.280 nan 0.000 0.478 498 L N 7.137 128.153 121.223 -0.344 0.000 2.462 498 L HA 0.193 4.531 4.340 -0.003 0.000 0.272 498 L C 0.416 177.289 176.870 0.005 0.000 1.166 498 L CA 0.678 55.407 54.840 -0.186 0.000 0.880 498 L CB 0.097 41.996 42.059 -0.266 0.000 1.142 498 L HN 0.998 nan 8.230 nan 0.000 0.473 499 T N 0.000 114.608 114.554 0.090 0.000 3.816 499 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 499 T CA 0.000 62.166 62.100 0.110 0.000 1.349 499 T CB 0.000 68.923 68.868 0.092 0.000 0.612 499 T HN 0.000 nan 8.240 nan 0.000 0.658